USER MOD reduce.3.24.130724 H: found=0, std=0, add=428, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 428 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 9 ASN : amide:sc= -0.285 K(o=-1.1,f=-4.3!) USER MOD Set 1.2: A 56 THR OG1 : rot -14:sc= -0.805 USER MOD Set 2.1: A 50 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 52 THR OG1 : rot -22:sc= 0.224! USER MOD Single : A 1 MET CE :methyl -128:sc= 0 (180deg=-0.107) USER MOD Single : A 1 MET N :NH3+ 146:sc= -0.136 (180deg=-1.12) USER MOD Single : A 2 THR OG1 : rot -100:sc= -0.0554 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 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 17 THR OG1 : rot 180:sc=-0.00972 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot -140:sc= -0.309 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= -0.0139 X(o=-0.014,f=-0.1) USER MOD Single : A 34 TYR OH : rot 30:sc= 0 USER MOD Single : A 36 ASN : amide:sc= -0.419 K(o=-0.42,f=-2.3!) USER MOD Single : A 38 ASN : amide:sc= -1.05 X(o=-1,f=-0.9) USER MOD Single : A 45 THR OG1 : rot 180:sc= -1.05 USER MOD Single : A 46 TYR OH : rot 12:sc= -3.05 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 1 N MET A 1 17.030 -2.301 1.047 1.00 0.00 N ATOM 2 CA MET A 1 15.546 -2.336 1.206 1.00 0.00 C ATOM 3 C MET A 1 15.032 -0.972 1.679 1.00 0.00 C ATOM 4 O MET A 1 15.646 -0.320 2.502 1.00 0.00 O ATOM 5 CB MET A 1 15.274 -3.415 2.262 1.00 0.00 C ATOM 6 CG MET A 1 15.998 -3.070 3.568 1.00 0.00 C ATOM 7 SD MET A 1 15.583 -4.298 4.831 1.00 0.00 S ATOM 8 CE MET A 1 16.752 -5.573 4.300 1.00 0.00 C ATOM 0 H1 MET A 1 17.428 -3.229 1.296 1.00 0.00 H new ATOM 0 H2 MET A 1 17.268 -2.076 0.060 1.00 0.00 H new ATOM 0 H3 MET A 1 17.429 -1.574 1.674 1.00 0.00 H new ATOM 0 HA MET A 1 15.039 -2.558 0.267 1.00 0.00 H new ATOM 0 HB2 MET A 1 14.202 -3.496 2.442 1.00 0.00 H new ATOM 0 HB3 MET A 1 15.610 -4.385 1.896 1.00 0.00 H new ATOM 0 HG2 MET A 1 17.076 -3.051 3.405 1.00 0.00 H new ATOM 0 HG3 MET A 1 15.709 -2.074 3.905 1.00 0.00 H new ATOM 0 HE1 MET A 1 16.225 -6.519 4.172 1.00 0.00 H new ATOM 0 HE2 MET A 1 17.206 -5.279 3.353 1.00 0.00 H new ATOM 0 HE3 MET A 1 17.530 -5.690 5.054 1.00 0.00 H new ATOM 20 N THR A 2 13.909 -0.539 1.161 1.00 0.00 N ATOM 21 CA THR A 2 13.347 0.781 1.572 1.00 0.00 C ATOM 22 C THR A 2 12.081 0.580 2.409 1.00 0.00 C ATOM 23 O THR A 2 11.754 -0.527 2.786 1.00 0.00 O ATOM 24 CB THR A 2 13.035 1.507 0.260 1.00 0.00 C ATOM 25 OG1 THR A 2 12.507 2.794 0.546 1.00 0.00 O ATOM 26 CG2 THR A 2 12.020 0.709 -0.564 1.00 0.00 C ATOM 0 H THR A 2 13.357 -1.046 0.469 1.00 0.00 H new ATOM 0 HA THR A 2 14.038 1.354 2.191 1.00 0.00 H new ATOM 0 HB THR A 2 13.955 1.605 -0.316 1.00 0.00 H new ATOM 0 HG1 THR A 2 11.531 2.773 0.461 1.00 0.00 H new ATOM 0 HG21 THR A 2 11.809 1.238 -1.493 1.00 0.00 H new ATOM 0 HG22 THR A 2 12.430 -0.275 -0.792 1.00 0.00 H new ATOM 0 HG23 THR A 2 11.098 0.595 0.006 1.00 0.00 H new ATOM 34 N THR A 3 11.372 1.640 2.702 1.00 0.00 N ATOM 35 CA THR A 3 10.136 1.514 3.514 1.00 0.00 C ATOM 36 C THR A 3 8.965 2.227 2.833 1.00 0.00 C ATOM 37 O THR A 3 8.786 3.422 2.980 1.00 0.00 O ATOM 38 CB THR A 3 10.470 2.178 4.851 1.00 0.00 C ATOM 39 OG1 THR A 3 11.681 1.634 5.358 1.00 0.00 O ATOM 40 CG2 THR A 3 9.338 1.926 5.847 1.00 0.00 C ATOM 0 H THR A 3 11.602 2.590 2.410 1.00 0.00 H new ATOM 0 HA THR A 3 9.834 0.474 3.639 1.00 0.00 H new ATOM 0 HB THR A 3 10.587 3.252 4.704 1.00 0.00 H new ATOM 0 HG1 THR A 3 11.898 2.059 6.214 1.00 0.00 H new ATOM 0 HG21 THR A 3 9.578 2.400 6.799 1.00 0.00 H new ATOM 0 HG22 THR A 3 8.410 2.345 5.457 1.00 0.00 H new ATOM 0 HG23 THR A 3 9.217 0.853 5.996 1.00 0.00 H new ATOM 48 N PHE A 4 8.161 1.499 2.098 1.00 0.00 N ATOM 49 CA PHE A 4 6.990 2.126 1.413 1.00 0.00 C ATOM 50 C PHE A 4 5.865 2.359 2.426 1.00 0.00 C ATOM 51 O PHE A 4 5.918 1.875 3.541 1.00 0.00 O ATOM 52 CB PHE A 4 6.550 1.113 0.354 1.00 0.00 C ATOM 53 CG PHE A 4 7.604 1.000 -0.721 1.00 0.00 C ATOM 54 CD1 PHE A 4 7.725 2.000 -1.694 1.00 0.00 C ATOM 55 CD2 PHE A 4 8.458 -0.109 -0.748 1.00 0.00 C ATOM 56 CE1 PHE A 4 8.699 1.889 -2.693 1.00 0.00 C ATOM 57 CE2 PHE A 4 9.432 -0.219 -1.747 1.00 0.00 C ATOM 58 CZ PHE A 4 9.552 0.780 -2.719 1.00 0.00 C ATOM 0 H PHE A 4 8.266 0.496 1.943 1.00 0.00 H new ATOM 0 HA PHE A 4 7.237 3.090 0.969 1.00 0.00 H new ATOM 0 HB2 PHE A 4 6.384 0.140 0.816 1.00 0.00 H new ATOM 0 HB3 PHE A 4 5.602 1.423 -0.086 1.00 0.00 H new ATOM 0 HD1 PHE A 4 7.067 2.856 -1.673 1.00 0.00 H new ATOM 0 HD2 PHE A 4 8.365 -0.880 0.002 1.00 0.00 H new ATOM 0 HE1 PHE A 4 8.792 2.660 -3.444 1.00 0.00 H new ATOM 0 HE2 PHE A 4 10.091 -1.075 -1.768 1.00 0.00 H new ATOM 0 HZ PHE A 4 10.304 0.695 -3.490 1.00 0.00 H new ATOM 68 N LYS A 5 4.849 3.092 2.046 1.00 0.00 N ATOM 69 CA LYS A 5 3.719 3.354 2.988 1.00 0.00 C ATOM 70 C LYS A 5 2.380 3.295 2.246 1.00 0.00 C ATOM 71 O LYS A 5 2.091 4.124 1.403 1.00 0.00 O ATOM 72 CB LYS A 5 3.971 4.763 3.527 1.00 0.00 C ATOM 73 CG LYS A 5 4.722 4.675 4.858 1.00 0.00 C ATOM 74 CD LYS A 5 5.079 6.083 5.336 1.00 0.00 C ATOM 75 CE LYS A 5 6.356 6.029 6.178 1.00 0.00 C ATOM 76 NZ LYS A 5 6.322 7.265 7.007 1.00 0.00 N ATOM 0 H LYS A 5 4.753 3.520 1.125 1.00 0.00 H new ATOM 0 HA LYS A 5 3.670 2.613 3.786 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.551 5.340 2.807 1.00 0.00 H new ATOM 0 HB3 LYS A 5 3.024 5.285 3.665 1.00 0.00 H new ATOM 0 HG2 LYS A 5 4.106 4.172 5.603 1.00 0.00 H new ATOM 0 HG3 LYS A 5 5.627 4.080 4.738 1.00 0.00 H new ATOM 0 HD2 LYS A 5 5.223 6.743 4.481 1.00 0.00 H new ATOM 0 HD3 LYS A 5 4.260 6.497 5.924 1.00 0.00 H new ATOM 0 HE2 LYS A 5 6.380 5.136 6.802 1.00 0.00 H new ATOM 0 HE3 LYS A 5 7.244 6.001 5.547 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 7.167 7.300 7.613 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 6.306 8.099 6.386 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 5.469 7.260 7.602 1.00 0.00 H new ATOM 90 N LEU A 6 1.561 2.322 2.560 1.00 0.00 N ATOM 91 CA LEU A 6 0.235 2.204 1.882 1.00 0.00 C ATOM 92 C LEU A 6 -0.842 2.906 2.714 1.00 0.00 C ATOM 93 O LEU A 6 -1.067 2.565 3.861 1.00 0.00 O ATOM 94 CB LEU A 6 -0.042 0.694 1.801 1.00 0.00 C ATOM 95 CG LEU A 6 -1.447 0.440 1.231 1.00 0.00 C ATOM 96 CD1 LEU A 6 -1.481 0.828 -0.248 1.00 0.00 C ATOM 97 CD2 LEU A 6 -1.801 -1.041 1.383 1.00 0.00 C ATOM 0 H LEU A 6 1.755 1.604 3.258 1.00 0.00 H new ATOM 0 HA LEU A 6 0.231 2.668 0.896 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.706 0.213 1.171 1.00 0.00 H new ATOM 0 HB3 LEU A 6 0.042 0.248 2.792 1.00 0.00 H new ATOM 0 HG LEU A 6 -2.173 1.043 1.777 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -2.478 0.647 -0.649 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -1.234 1.885 -0.353 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -0.755 0.230 -0.798 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -2.797 -1.220 0.979 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -1.075 -1.646 0.840 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -1.783 -1.313 2.438 1.00 0.00 H new ATOM 109 N ILE A 7 -1.523 3.865 2.138 1.00 0.00 N ATOM 110 CA ILE A 7 -2.603 4.564 2.890 1.00 0.00 C ATOM 111 C ILE A 7 -3.803 3.612 3.016 1.00 0.00 C ATOM 112 O ILE A 7 -3.857 2.596 2.347 1.00 0.00 O ATOM 113 CB ILE A 7 -2.917 5.837 2.064 1.00 0.00 C ATOM 114 CG1 ILE A 7 -3.413 6.934 3.007 1.00 0.00 C ATOM 115 CG2 ILE A 7 -3.980 5.578 0.983 1.00 0.00 C ATOM 116 CD1 ILE A 7 -2.238 7.467 3.829 1.00 0.00 C ATOM 0 H ILE A 7 -1.377 4.191 1.183 1.00 0.00 H new ATOM 0 HA ILE A 7 -2.328 4.848 3.906 1.00 0.00 H new ATOM 0 HB ILE A 7 -2.001 6.144 1.560 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -3.867 7.743 2.435 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -4.184 6.539 3.668 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -4.168 6.498 0.430 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -3.623 4.809 0.298 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -4.904 5.243 1.454 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -2.590 8.249 4.502 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -1.804 6.655 4.412 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -1.482 7.877 3.159 1.00 0.00 H new ATOM 128 N ILE A 8 -4.754 3.922 3.858 1.00 0.00 N ATOM 129 CA ILE A 8 -5.931 3.014 4.004 1.00 0.00 C ATOM 130 C ILE A 8 -7.236 3.800 3.861 1.00 0.00 C ATOM 131 O ILE A 8 -7.946 4.020 4.825 1.00 0.00 O ATOM 132 CB ILE A 8 -5.808 2.411 5.407 1.00 0.00 C ATOM 133 CG1 ILE A 8 -4.459 1.697 5.552 1.00 0.00 C ATOM 134 CG2 ILE A 8 -6.933 1.400 5.628 1.00 0.00 C ATOM 135 CD1 ILE A 8 -4.247 1.298 7.014 1.00 0.00 C ATOM 0 H ILE A 8 -4.768 4.756 4.446 1.00 0.00 H new ATOM 0 HA ILE A 8 -5.947 2.242 3.235 1.00 0.00 H new ATOM 0 HB ILE A 8 -5.877 3.211 6.145 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -4.433 0.813 4.915 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -3.652 2.351 5.222 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -6.846 0.971 6.626 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -7.896 1.901 5.531 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -6.860 0.606 4.884 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -3.288 0.790 7.117 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -4.254 2.191 7.639 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -5.048 0.628 7.328 1.00 0.00 H new ATOM 147 N ASN A 9 -7.567 4.210 2.661 1.00 0.00 N ATOM 148 CA ASN A 9 -8.839 4.962 2.453 1.00 0.00 C ATOM 149 C ASN A 9 -9.938 3.983 2.044 1.00 0.00 C ATOM 150 O ASN A 9 -10.642 4.187 1.074 1.00 0.00 O ATOM 151 CB ASN A 9 -8.546 5.958 1.326 1.00 0.00 C ATOM 152 CG ASN A 9 -8.267 7.350 1.908 1.00 0.00 C ATOM 153 OD1 ASN A 9 -8.422 7.577 3.092 1.00 0.00 O ATOM 154 ND2 ASN A 9 -7.857 8.301 1.114 1.00 0.00 N ATOM 0 H ASN A 9 -7.011 4.056 1.820 1.00 0.00 H new ATOM 0 HA ASN A 9 -9.177 5.477 3.352 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -7.687 5.620 0.746 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -9.394 6.005 0.643 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -7.668 9.231 1.488 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -7.726 8.114 0.120 1.00 0.00 H new ATOM 161 N GLY A 10 -10.076 2.914 2.784 1.00 0.00 N ATOM 162 CA GLY A 10 -11.114 1.896 2.461 1.00 0.00 C ATOM 163 C GLY A 10 -12.144 1.843 3.587 1.00 0.00 C ATOM 164 O GLY A 10 -11.837 2.119 4.732 1.00 0.00 O ATOM 0 H GLY A 10 -9.508 2.703 3.605 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -11.602 2.145 1.519 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -10.651 0.918 2.331 1.00 0.00 H new ATOM 168 N LYS A 11 -13.359 1.477 3.271 1.00 0.00 N ATOM 169 CA LYS A 11 -14.414 1.391 4.326 1.00 0.00 C ATOM 170 C LYS A 11 -14.133 0.217 5.278 1.00 0.00 C ATOM 171 O LYS A 11 -14.771 0.085 6.305 1.00 0.00 O ATOM 172 CB LYS A 11 -15.732 1.174 3.571 1.00 0.00 C ATOM 173 CG LYS A 11 -15.653 -0.104 2.727 1.00 0.00 C ATOM 174 CD LYS A 11 -17.068 -0.577 2.383 1.00 0.00 C ATOM 175 CE LYS A 11 -17.102 -2.110 2.312 1.00 0.00 C ATOM 176 NZ LYS A 11 -18.075 -2.527 3.362 1.00 0.00 N ATOM 0 H LYS A 11 -13.667 1.234 2.329 1.00 0.00 H new ATOM 0 HA LYS A 11 -14.446 2.291 4.940 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -16.558 1.101 4.279 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -15.937 2.031 2.929 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -15.089 0.085 1.814 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -15.121 -0.882 3.275 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -17.772 -0.223 3.136 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -17.381 -0.153 1.429 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -17.416 -2.452 1.326 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -16.116 -2.535 2.498 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -18.151 -3.564 3.373 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -17.747 -2.194 4.291 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -19.007 -2.114 3.156 1.00 0.00 H new ATOM 190 N THR A 12 -13.188 -0.638 4.946 1.00 0.00 N ATOM 191 CA THR A 12 -12.880 -1.796 5.834 1.00 0.00 C ATOM 192 C THR A 12 -11.796 -1.417 6.848 1.00 0.00 C ATOM 193 O THR A 12 -11.786 -1.908 7.962 1.00 0.00 O ATOM 194 CB THR A 12 -12.374 -2.892 4.895 1.00 0.00 C ATOM 195 OG1 THR A 12 -13.234 -2.980 3.767 1.00 0.00 O ATOM 196 CG2 THR A 12 -12.359 -4.231 5.633 1.00 0.00 C ATOM 0 H THR A 12 -12.622 -0.579 4.100 1.00 0.00 H new ATOM 0 HA THR A 12 -13.750 -2.117 6.407 1.00 0.00 H new ATOM 0 HB THR A 12 -11.364 -2.651 4.565 1.00 0.00 H new ATOM 0 HG1 THR A 12 -12.911 -3.681 3.163 1.00 0.00 H new ATOM 0 HG21 THR A 12 -11.998 -5.012 4.963 1.00 0.00 H new ATOM 0 HG22 THR A 12 -11.700 -4.162 6.498 1.00 0.00 H new ATOM 0 HG23 THR A 12 -13.368 -4.475 5.964 1.00 0.00 H new ATOM 204 N LEU A 13 -10.882 -0.554 6.472 1.00 0.00 N ATOM 205 CA LEU A 13 -9.799 -0.155 7.424 1.00 0.00 C ATOM 206 C LEU A 13 -9.445 1.327 7.260 1.00 0.00 C ATOM 207 O LEU A 13 -9.921 1.994 6.361 1.00 0.00 O ATOM 208 CB LEU A 13 -8.605 -1.036 7.055 1.00 0.00 C ATOM 209 CG LEU A 13 -8.781 -2.421 7.681 1.00 0.00 C ATOM 210 CD1 LEU A 13 -7.668 -3.350 7.191 1.00 0.00 C ATOM 211 CD2 LEU A 13 -8.709 -2.303 9.206 1.00 0.00 C ATOM 0 H LEU A 13 -10.839 -0.112 5.554 1.00 0.00 H new ATOM 0 HA LEU A 13 -10.103 -0.286 8.463 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -8.524 -1.122 5.971 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -7.680 -0.580 7.408 1.00 0.00 H new ATOM 0 HG LEU A 13 -9.749 -2.829 7.391 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -7.794 -4.336 7.638 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -7.716 -3.434 6.105 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -6.700 -2.942 7.481 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -8.834 -3.289 9.654 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -7.740 -1.894 9.494 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -9.501 -1.642 9.558 1.00 0.00 H new ATOM 223 N LYS A 14 -8.608 1.841 8.128 1.00 0.00 N ATOM 224 CA LYS A 14 -8.209 3.278 8.039 1.00 0.00 C ATOM 225 C LYS A 14 -6.859 3.495 8.734 1.00 0.00 C ATOM 226 O LYS A 14 -6.588 2.920 9.771 1.00 0.00 O ATOM 227 CB LYS A 14 -9.315 4.044 8.766 1.00 0.00 C ATOM 228 CG LYS A 14 -10.343 4.547 7.751 1.00 0.00 C ATOM 229 CD LYS A 14 -11.130 5.711 8.355 1.00 0.00 C ATOM 230 CE LYS A 14 -12.526 5.763 7.730 1.00 0.00 C ATOM 231 NZ LYS A 14 -13.402 5.027 8.683 1.00 0.00 N ATOM 0 H LYS A 14 -8.183 1.324 8.897 1.00 0.00 H new ATOM 0 HA LYS A 14 -8.094 3.611 7.008 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -9.798 3.397 9.498 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -8.889 4.884 9.315 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.841 4.868 6.838 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -11.022 3.740 7.475 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -11.208 5.589 9.435 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -10.605 6.650 8.177 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -12.862 6.792 7.599 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -12.535 5.297 6.745 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -14.378 5.020 8.323 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -13.062 4.049 8.783 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -13.379 5.498 9.610 1.00 0.00 H new ATOM 245 N GLY A 15 -6.013 4.319 8.167 1.00 0.00 N ATOM 246 CA GLY A 15 -4.679 4.576 8.784 1.00 0.00 C ATOM 247 C GLY A 15 -3.584 4.362 7.737 1.00 0.00 C ATOM 248 O GLY A 15 -3.691 4.818 6.614 1.00 0.00 O ATOM 0 H GLY A 15 -6.191 4.826 7.300 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -4.635 5.595 9.169 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -4.523 3.908 9.631 1.00 0.00 H new ATOM 252 N GLU A 16 -2.533 3.668 8.097 1.00 0.00 N ATOM 253 CA GLU A 16 -1.425 3.417 7.125 1.00 0.00 C ATOM 254 C GLU A 16 -0.553 2.252 7.603 1.00 0.00 C ATOM 255 O GLU A 16 -0.623 1.842 8.747 1.00 0.00 O ATOM 256 CB GLU A 16 -0.619 4.721 7.083 1.00 0.00 C ATOM 257 CG GLU A 16 -0.105 5.071 8.484 1.00 0.00 C ATOM 258 CD GLU A 16 1.060 6.056 8.368 1.00 0.00 C ATOM 259 OE1 GLU A 16 0.909 7.042 7.666 1.00 0.00 O ATOM 260 OE2 GLU A 16 2.084 5.807 8.983 1.00 0.00 O ATOM 0 H GLU A 16 -2.395 3.264 9.023 1.00 0.00 H new ATOM 0 HA GLU A 16 -1.799 3.145 6.138 1.00 0.00 H new ATOM 0 HB2 GLU A 16 0.220 4.616 6.395 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -1.243 5.531 6.704 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -0.907 5.508 9.079 1.00 0.00 H new ATOM 0 HG3 GLU A 16 0.219 4.167 9.001 1.00 0.00 H new ATOM 267 N THR A 17 0.265 1.716 6.732 1.00 0.00 N ATOM 268 CA THR A 17 1.144 0.575 7.126 1.00 0.00 C ATOM 269 C THR A 17 2.544 0.750 6.528 1.00 0.00 C ATOM 270 O THR A 17 2.747 1.537 5.623 1.00 0.00 O ATOM 271 CB THR A 17 0.462 -0.665 6.544 1.00 0.00 C ATOM 272 OG1 THR A 17 -0.866 -0.749 7.042 1.00 0.00 O ATOM 273 CG2 THR A 17 1.241 -1.917 6.948 1.00 0.00 C ATOM 0 H THR A 17 0.361 2.021 5.763 1.00 0.00 H new ATOM 0 HA THR A 17 1.270 0.504 8.206 1.00 0.00 H new ATOM 0 HB THR A 17 0.440 -0.591 5.457 1.00 0.00 H new ATOM 0 HG1 THR A 17 -1.306 -1.542 6.669 1.00 0.00 H new ATOM 0 HG21 THR A 17 0.753 -2.799 6.532 1.00 0.00 H new ATOM 0 HG22 THR A 17 2.259 -1.851 6.565 1.00 0.00 H new ATOM 0 HG23 THR A 17 1.266 -1.995 8.035 1.00 0.00 H new ATOM 281 N THR A 18 3.508 0.020 7.031 1.00 0.00 N ATOM 282 CA THR A 18 4.900 0.137 6.501 1.00 0.00 C ATOM 283 C THR A 18 5.525 -1.253 6.344 1.00 0.00 C ATOM 284 O THR A 18 5.070 -2.216 6.931 1.00 0.00 O ATOM 285 CB THR A 18 5.658 0.946 7.555 1.00 0.00 C ATOM 286 OG1 THR A 18 5.440 0.372 8.836 1.00 0.00 O ATOM 287 CG2 THR A 18 5.157 2.391 7.550 1.00 0.00 C ATOM 0 H THR A 18 3.390 -0.654 7.788 1.00 0.00 H new ATOM 0 HA THR A 18 4.929 0.613 5.521 1.00 0.00 H new ATOM 0 HB THR A 18 6.724 0.933 7.326 1.00 0.00 H new ATOM 0 HG1 THR A 18 5.926 0.888 9.513 1.00 0.00 H new ATOM 0 HG21 THR A 18 5.698 2.966 8.301 1.00 0.00 H new ATOM 0 HG22 THR A 18 5.324 2.831 6.567 1.00 0.00 H new ATOM 0 HG23 THR A 18 4.091 2.407 7.778 1.00 0.00 H new ATOM 295 N THR A 19 6.565 -1.360 5.555 1.00 0.00 N ATOM 296 CA THR A 19 7.230 -2.685 5.354 1.00 0.00 C ATOM 297 C THR A 19 8.554 -2.504 4.603 1.00 0.00 C ATOM 298 O THR A 19 8.696 -1.613 3.786 1.00 0.00 O ATOM 299 CB THR A 19 6.241 -3.513 4.522 1.00 0.00 C ATOM 300 OG1 THR A 19 6.804 -4.791 4.259 1.00 0.00 O ATOM 301 CG2 THR A 19 5.945 -2.804 3.196 1.00 0.00 C ATOM 0 H THR A 19 6.983 -0.585 5.040 1.00 0.00 H new ATOM 0 HA THR A 19 7.467 -3.174 6.299 1.00 0.00 H new ATOM 0 HB THR A 19 5.311 -3.626 5.080 1.00 0.00 H new ATOM 0 HG1 THR A 19 6.174 -5.323 3.729 1.00 0.00 H new ATOM 0 HG21 THR A 19 5.242 -3.400 2.614 1.00 0.00 H new ATOM 0 HG22 THR A 19 5.511 -1.824 3.396 1.00 0.00 H new ATOM 0 HG23 THR A 19 6.871 -2.683 2.634 1.00 0.00 H new ATOM 309 N GLU A 20 9.521 -3.344 4.874 1.00 0.00 N ATOM 310 CA GLU A 20 10.838 -3.228 4.180 1.00 0.00 C ATOM 311 C GLU A 20 10.772 -3.905 2.807 1.00 0.00 C ATOM 312 O GLU A 20 10.293 -5.017 2.682 1.00 0.00 O ATOM 313 CB GLU A 20 11.833 -3.951 5.090 1.00 0.00 C ATOM 314 CG GLU A 20 12.091 -3.103 6.337 1.00 0.00 C ATOM 315 CD GLU A 20 12.929 -3.903 7.336 1.00 0.00 C ATOM 316 OE1 GLU A 20 12.390 -4.822 7.930 1.00 0.00 O ATOM 317 OE2 GLU A 20 14.096 -3.582 7.492 1.00 0.00 O ATOM 0 H GLU A 20 9.454 -4.107 5.548 1.00 0.00 H new ATOM 0 HA GLU A 20 11.125 -2.191 4.009 1.00 0.00 H new ATOM 0 HB2 GLU A 20 11.439 -4.926 5.375 1.00 0.00 H new ATOM 0 HB3 GLU A 20 12.767 -4.128 4.557 1.00 0.00 H new ATOM 0 HG2 GLU A 20 12.611 -2.185 6.064 1.00 0.00 H new ATOM 0 HG3 GLU A 20 11.145 -2.810 6.792 1.00 0.00 H new ATOM 324 N ALA A 21 11.243 -3.244 1.775 1.00 0.00 N ATOM 325 CA ALA A 21 11.200 -3.855 0.412 1.00 0.00 C ATOM 326 C ALA A 21 12.286 -3.249 -0.481 1.00 0.00 C ATOM 327 O ALA A 21 12.550 -2.063 -0.432 1.00 0.00 O ATOM 328 CB ALA A 21 9.811 -3.515 -0.129 1.00 0.00 C ATOM 0 H ALA A 21 11.653 -2.311 1.820 1.00 0.00 H new ATOM 0 HA ALA A 21 11.378 -4.930 0.438 1.00 0.00 H new ATOM 0 HB1 ALA A 21 9.699 -3.930 -1.131 1.00 0.00 H new ATOM 0 HB2 ALA A 21 9.051 -3.940 0.527 1.00 0.00 H new ATOM 0 HB3 ALA A 21 9.691 -2.432 -0.169 1.00 0.00 H new ATOM 334 N VAL A 22 12.914 -4.058 -1.297 1.00 0.00 N ATOM 335 CA VAL A 22 13.985 -3.545 -2.200 1.00 0.00 C ATOM 336 C VAL A 22 13.430 -2.451 -3.120 1.00 0.00 C ATOM 337 O VAL A 22 14.127 -1.524 -3.486 1.00 0.00 O ATOM 338 CB VAL A 22 14.438 -4.766 -3.010 1.00 0.00 C ATOM 339 CG1 VAL A 22 14.980 -5.841 -2.064 1.00 0.00 C ATOM 340 CG2 VAL A 22 13.261 -5.342 -3.808 1.00 0.00 C ATOM 0 H VAL A 22 12.728 -5.058 -1.376 1.00 0.00 H new ATOM 0 HA VAL A 22 14.811 -3.096 -1.649 1.00 0.00 H new ATOM 0 HB VAL A 22 15.221 -4.455 -3.702 1.00 0.00 H new ATOM 0 HG11 VAL A 22 15.301 -6.707 -2.643 1.00 0.00 H new ATOM 0 HG12 VAL A 22 15.828 -5.442 -1.508 1.00 0.00 H new ATOM 0 HG13 VAL A 22 14.197 -6.140 -1.367 1.00 0.00 H new ATOM 0 HG21 VAL A 22 13.597 -6.208 -4.378 1.00 0.00 H new ATOM 0 HG22 VAL A 22 12.469 -5.644 -3.122 1.00 0.00 H new ATOM 0 HG23 VAL A 22 12.879 -4.584 -4.491 1.00 0.00 H new ATOM 350 N ASP A 23 12.179 -2.556 -3.492 1.00 0.00 N ATOM 351 CA ASP A 23 11.566 -1.526 -4.388 1.00 0.00 C ATOM 352 C ASP A 23 10.051 -1.734 -4.478 1.00 0.00 C ATOM 353 O ASP A 23 9.504 -2.643 -3.884 1.00 0.00 O ATOM 354 CB ASP A 23 12.225 -1.727 -5.760 1.00 0.00 C ATOM 355 CG ASP A 23 12.063 -3.180 -6.236 1.00 0.00 C ATOM 356 OD1 ASP A 23 11.196 -3.869 -5.721 1.00 0.00 O ATOM 357 OD2 ASP A 23 12.815 -3.579 -7.111 1.00 0.00 O ATOM 0 H ASP A 23 11.554 -3.312 -3.214 1.00 0.00 H new ATOM 0 HA ASP A 23 11.725 -0.515 -4.014 1.00 0.00 H new ATOM 0 HB2 ASP A 23 11.777 -1.049 -6.487 1.00 0.00 H new ATOM 0 HB3 ASP A 23 13.284 -1.475 -5.700 1.00 0.00 H new ATOM 362 N ALA A 24 9.371 -0.892 -5.217 1.00 0.00 N ATOM 363 CA ALA A 24 7.887 -1.025 -5.352 1.00 0.00 C ATOM 364 C ALA A 24 7.508 -2.422 -5.862 1.00 0.00 C ATOM 365 O ALA A 24 6.411 -2.896 -5.633 1.00 0.00 O ATOM 366 CB ALA A 24 7.478 0.042 -6.371 1.00 0.00 C ATOM 0 H ALA A 24 9.782 -0.115 -5.735 1.00 0.00 H new ATOM 0 HA ALA A 24 7.383 -0.894 -4.395 1.00 0.00 H new ATOM 0 HB1 ALA A 24 6.399 0.006 -6.523 1.00 0.00 H new ATOM 0 HB2 ALA A 24 7.759 1.027 -5.999 1.00 0.00 H new ATOM 0 HB3 ALA A 24 7.984 -0.146 -7.318 1.00 0.00 H new ATOM 372 N ALA A 25 8.406 -3.080 -6.552 1.00 0.00 N ATOM 373 CA ALA A 25 8.101 -4.448 -7.082 1.00 0.00 C ATOM 374 C ALA A 25 7.741 -5.399 -5.937 1.00 0.00 C ATOM 375 O ALA A 25 6.906 -6.272 -6.085 1.00 0.00 O ATOM 376 CB ALA A 25 9.387 -4.909 -7.772 1.00 0.00 C ATOM 0 H ALA A 25 9.338 -2.730 -6.772 1.00 0.00 H new ATOM 0 HA ALA A 25 7.252 -4.438 -7.765 1.00 0.00 H new ATOM 0 HB1 ALA A 25 9.240 -5.906 -8.186 1.00 0.00 H new ATOM 0 HB2 ALA A 25 9.638 -4.216 -8.575 1.00 0.00 H new ATOM 0 HB3 ALA A 25 10.200 -4.933 -7.047 1.00 0.00 H new ATOM 382 N THR A 26 8.366 -5.236 -4.799 1.00 0.00 N ATOM 383 CA THR A 26 8.068 -6.129 -3.638 1.00 0.00 C ATOM 384 C THR A 26 7.068 -5.460 -2.689 1.00 0.00 C ATOM 385 O THR A 26 6.350 -6.125 -1.965 1.00 0.00 O ATOM 386 CB THR A 26 9.414 -6.333 -2.942 1.00 0.00 C ATOM 387 OG1 THR A 26 10.419 -6.571 -3.917 1.00 0.00 O ATOM 388 CG2 THR A 26 9.325 -7.531 -1.995 1.00 0.00 C ATOM 0 H THR A 26 9.072 -4.521 -4.623 1.00 0.00 H new ATOM 0 HA THR A 26 7.620 -7.073 -3.950 1.00 0.00 H new ATOM 0 HB THR A 26 9.666 -5.440 -2.371 1.00 0.00 H new ATOM 0 HG1 THR A 26 11.030 -7.266 -3.594 1.00 0.00 H new ATOM 0 HG21 THR A 26 10.285 -7.675 -1.500 1.00 0.00 H new ATOM 0 HG22 THR A 26 8.554 -7.347 -1.246 1.00 0.00 H new ATOM 0 HG23 THR A 26 9.072 -8.426 -2.563 1.00 0.00 H new ATOM 396 N ALA A 27 7.019 -4.151 -2.684 1.00 0.00 N ATOM 397 CA ALA A 27 6.069 -3.434 -1.777 1.00 0.00 C ATOM 398 C ALA A 27 4.620 -3.708 -2.194 1.00 0.00 C ATOM 399 O ALA A 27 3.828 -4.211 -1.420 1.00 0.00 O ATOM 400 CB ALA A 27 6.398 -1.950 -1.941 1.00 0.00 C ATOM 0 H ALA A 27 7.596 -3.547 -3.269 1.00 0.00 H new ATOM 0 HA ALA A 27 6.169 -3.762 -0.742 1.00 0.00 H new ATOM 0 HB1 ALA A 27 5.740 -1.359 -1.304 1.00 0.00 H new ATOM 0 HB2 ALA A 27 7.435 -1.773 -1.654 1.00 0.00 H new ATOM 0 HB3 ALA A 27 6.254 -1.658 -2.981 1.00 0.00 H new ATOM 406 N GLU A 28 4.272 -3.377 -3.413 1.00 0.00 N ATOM 407 CA GLU A 28 2.870 -3.611 -3.893 1.00 0.00 C ATOM 408 C GLU A 28 2.496 -5.088 -3.762 1.00 0.00 C ATOM 409 O GLU A 28 1.405 -5.416 -3.347 1.00 0.00 O ATOM 410 CB GLU A 28 2.872 -3.188 -5.364 1.00 0.00 C ATOM 411 CG GLU A 28 1.473 -2.711 -5.760 1.00 0.00 C ATOM 412 CD GLU A 28 1.357 -2.677 -7.285 1.00 0.00 C ATOM 413 OE1 GLU A 28 2.340 -2.345 -7.927 1.00 0.00 O ATOM 414 OE2 GLU A 28 0.287 -2.982 -7.785 1.00 0.00 O ATOM 0 H GLU A 28 4.897 -2.954 -4.099 1.00 0.00 H new ATOM 0 HA GLU A 28 2.142 -3.049 -3.308 1.00 0.00 H new ATOM 0 HB2 GLU A 28 3.598 -2.391 -5.523 1.00 0.00 H new ATOM 0 HB3 GLU A 28 3.174 -4.025 -5.994 1.00 0.00 H new ATOM 0 HG2 GLU A 28 0.718 -3.377 -5.342 1.00 0.00 H new ATOM 0 HG3 GLU A 28 1.285 -1.719 -5.348 1.00 0.00 H new ATOM 421 N LYS A 29 3.391 -5.982 -4.105 1.00 0.00 N ATOM 422 CA LYS A 29 3.077 -7.445 -3.991 1.00 0.00 C ATOM 423 C LYS A 29 2.656 -7.786 -2.556 1.00 0.00 C ATOM 424 O LYS A 29 1.729 -8.545 -2.333 1.00 0.00 O ATOM 425 CB LYS A 29 4.375 -8.166 -4.358 1.00 0.00 C ATOM 426 CG LYS A 29 4.595 -8.079 -5.870 1.00 0.00 C ATOM 427 CD LYS A 29 5.777 -8.966 -6.268 1.00 0.00 C ATOM 428 CE LYS A 29 5.786 -9.151 -7.787 1.00 0.00 C ATOM 429 NZ LYS A 29 7.126 -9.724 -8.097 1.00 0.00 N ATOM 0 H LYS A 29 4.323 -5.765 -4.458 1.00 0.00 H new ATOM 0 HA LYS A 29 2.254 -7.740 -4.642 1.00 0.00 H new ATOM 0 HB2 LYS A 29 5.216 -7.715 -3.831 1.00 0.00 H new ATOM 0 HB3 LYS A 29 4.325 -9.209 -4.046 1.00 0.00 H new ATOM 0 HG2 LYS A 29 3.695 -8.396 -6.398 1.00 0.00 H new ATOM 0 HG3 LYS A 29 4.788 -7.046 -6.161 1.00 0.00 H new ATOM 0 HD2 LYS A 29 6.712 -8.512 -5.940 1.00 0.00 H new ATOM 0 HD3 LYS A 29 5.702 -9.934 -5.773 1.00 0.00 H new ATOM 0 HE2 LYS A 29 4.987 -9.819 -8.108 1.00 0.00 H new ATOM 0 HE3 LYS A 29 5.634 -8.202 -8.301 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 7.208 -9.879 -9.122 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 7.866 -9.063 -7.786 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 7.240 -10.630 -7.599 1.00 0.00 H new ATOM 443 N VAL A 30 3.323 -7.215 -1.587 1.00 0.00 N ATOM 444 CA VAL A 30 2.966 -7.483 -0.162 1.00 0.00 C ATOM 445 C VAL A 30 1.756 -6.632 0.237 1.00 0.00 C ATOM 446 O VAL A 30 0.797 -7.128 0.798 1.00 0.00 O ATOM 447 CB VAL A 30 4.210 -7.076 0.640 1.00 0.00 C ATOM 448 CG1 VAL A 30 3.933 -7.197 2.143 1.00 0.00 C ATOM 449 CG2 VAL A 30 5.376 -7.994 0.266 1.00 0.00 C ATOM 0 H VAL A 30 4.103 -6.572 -1.722 1.00 0.00 H new ATOM 0 HA VAL A 30 2.696 -8.524 0.016 1.00 0.00 H new ATOM 0 HB VAL A 30 4.461 -6.041 0.406 1.00 0.00 H new ATOM 0 HG11 VAL A 30 4.823 -6.906 2.702 1.00 0.00 H new ATOM 0 HG12 VAL A 30 3.104 -6.543 2.414 1.00 0.00 H new ATOM 0 HG13 VAL A 30 3.675 -8.228 2.384 1.00 0.00 H new ATOM 0 HG21 VAL A 30 6.261 -7.708 0.834 1.00 0.00 H new ATOM 0 HG22 VAL A 30 5.115 -9.027 0.497 1.00 0.00 H new ATOM 0 HG23 VAL A 30 5.584 -7.903 -0.800 1.00 0.00 H new ATOM 459 N PHE A 31 1.802 -5.355 -0.046 1.00 0.00 N ATOM 460 CA PHE A 31 0.658 -4.465 0.319 1.00 0.00 C ATOM 461 C PHE A 31 -0.609 -4.913 -0.409 1.00 0.00 C ATOM 462 O PHE A 31 -1.707 -4.762 0.095 1.00 0.00 O ATOM 463 CB PHE A 31 1.075 -3.060 -0.120 1.00 0.00 C ATOM 464 CG PHE A 31 1.863 -2.395 0.988 1.00 0.00 C ATOM 465 CD1 PHE A 31 1.335 -2.326 2.284 1.00 0.00 C ATOM 466 CD2 PHE A 31 3.121 -1.847 0.717 1.00 0.00 C ATOM 467 CE1 PHE A 31 2.065 -1.710 3.307 1.00 0.00 C ATOM 468 CE2 PHE A 31 3.852 -1.231 1.740 1.00 0.00 C ATOM 469 CZ PHE A 31 3.324 -1.163 3.035 1.00 0.00 C ATOM 0 H PHE A 31 2.581 -4.891 -0.513 1.00 0.00 H new ATOM 0 HA PHE A 31 0.437 -4.497 1.386 1.00 0.00 H new ATOM 0 HB2 PHE A 31 1.678 -3.115 -1.026 1.00 0.00 H new ATOM 0 HB3 PHE A 31 0.193 -2.466 -0.360 1.00 0.00 H new ATOM 0 HD1 PHE A 31 0.364 -2.749 2.494 1.00 0.00 H new ATOM 0 HD2 PHE A 31 3.529 -1.899 -0.282 1.00 0.00 H new ATOM 0 HE1 PHE A 31 1.657 -1.657 4.306 1.00 0.00 H new ATOM 0 HE2 PHE A 31 4.823 -0.808 1.530 1.00 0.00 H new ATOM 0 HZ PHE A 31 3.888 -0.688 3.824 1.00 0.00 H new ATOM 479 N LYS A 32 -0.467 -5.477 -1.584 1.00 0.00 N ATOM 480 CA LYS A 32 -1.669 -5.951 -2.332 1.00 0.00 C ATOM 481 C LYS A 32 -2.319 -7.091 -1.548 1.00 0.00 C ATOM 482 O LYS A 32 -3.523 -7.139 -1.380 1.00 0.00 O ATOM 483 CB LYS A 32 -1.153 -6.454 -3.681 1.00 0.00 C ATOM 484 CG LYS A 32 -0.996 -5.273 -4.643 1.00 0.00 C ATOM 485 CD LYS A 32 -2.263 -5.129 -5.488 1.00 0.00 C ATOM 486 CE LYS A 32 -1.983 -4.199 -6.670 1.00 0.00 C ATOM 487 NZ LYS A 32 -3.304 -4.011 -7.332 1.00 0.00 N ATOM 0 H LYS A 32 0.426 -5.628 -2.054 1.00 0.00 H new ATOM 0 HA LYS A 32 -2.413 -5.166 -2.469 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -0.196 -6.959 -3.550 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -1.846 -7.186 -4.097 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -0.814 -4.356 -4.083 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -0.132 -5.429 -5.289 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -2.586 -6.106 -5.848 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -3.075 -4.729 -4.881 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -1.570 -3.247 -6.335 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -1.257 -4.638 -7.355 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -3.194 -3.383 -8.154 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -3.669 -4.933 -7.646 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -3.972 -3.585 -6.658 1.00 0.00 H new ATOM 501 N GLN A 33 -1.515 -7.998 -1.048 1.00 0.00 N ATOM 502 CA GLN A 33 -2.065 -9.134 -0.246 1.00 0.00 C ATOM 503 C GLN A 33 -2.746 -8.588 1.009 1.00 0.00 C ATOM 504 O GLN A 33 -3.705 -9.145 1.507 1.00 0.00 O ATOM 505 CB GLN A 33 -0.853 -9.994 0.123 1.00 0.00 C ATOM 506 CG GLN A 33 -1.314 -11.218 0.917 1.00 0.00 C ATOM 507 CD GLN A 33 -1.930 -12.244 -0.036 1.00 0.00 C ATOM 508 OE1 GLN A 33 -1.278 -12.710 -0.949 1.00 0.00 O ATOM 509 NE2 GLN A 33 -3.168 -12.617 0.138 1.00 0.00 N ATOM 0 H GLN A 33 -0.501 -8.000 -1.161 1.00 0.00 H new ATOM 0 HA GLN A 33 -2.809 -9.713 -0.794 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -0.330 -10.310 -0.780 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -0.146 -9.410 0.713 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -0.470 -11.659 1.447 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -2.044 -10.922 1.670 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -3.716 -12.226 0.905 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -3.588 -13.300 -0.492 1.00 0.00 H new ATOM 518 N TYR A 34 -2.254 -7.489 1.503 1.00 0.00 N ATOM 519 CA TYR A 34 -2.855 -6.859 2.717 1.00 0.00 C ATOM 520 C TYR A 34 -4.221 -6.260 2.343 1.00 0.00 C ATOM 521 O TYR A 34 -5.216 -6.504 2.999 1.00 0.00 O ATOM 522 CB TYR A 34 -1.830 -5.777 3.135 1.00 0.00 C ATOM 523 CG TYR A 34 -2.467 -4.713 4.004 1.00 0.00 C ATOM 524 CD1 TYR A 34 -2.591 -4.916 5.381 1.00 0.00 C ATOM 525 CD2 TYR A 34 -2.929 -3.526 3.425 1.00 0.00 C ATOM 526 CE1 TYR A 34 -3.180 -3.931 6.183 1.00 0.00 C ATOM 527 CE2 TYR A 34 -3.518 -2.540 4.223 1.00 0.00 C ATOM 528 CZ TYR A 34 -3.643 -2.742 5.604 1.00 0.00 C ATOM 529 OH TYR A 34 -4.225 -1.771 6.393 1.00 0.00 O ATOM 0 H TYR A 34 -1.452 -6.992 1.116 1.00 0.00 H new ATOM 0 HA TYR A 34 -3.039 -7.554 3.536 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -1.007 -6.244 3.675 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -1.405 -5.314 2.244 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -2.233 -5.832 5.826 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -2.831 -3.371 2.361 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -3.277 -4.088 7.247 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -3.876 -1.624 3.776 1.00 0.00 H new ATOM 0 HH TYR A 34 -3.839 -1.807 7.293 1.00 0.00 H new ATOM 539 N ALA A 35 -4.266 -5.484 1.291 1.00 0.00 N ATOM 540 CA ALA A 35 -5.558 -4.869 0.864 1.00 0.00 C ATOM 541 C ALA A 35 -6.493 -5.947 0.311 1.00 0.00 C ATOM 542 O ALA A 35 -7.674 -5.962 0.599 1.00 0.00 O ATOM 543 CB ALA A 35 -5.188 -3.869 -0.233 1.00 0.00 C ATOM 0 H ALA A 35 -3.462 -5.249 0.708 1.00 0.00 H new ATOM 0 HA ALA A 35 -6.076 -4.386 1.692 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -6.090 -3.377 -0.596 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -4.505 -3.122 0.171 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -4.705 -4.395 -1.057 1.00 0.00 H new ATOM 549 N ASN A 36 -5.970 -6.846 -0.485 1.00 0.00 N ATOM 550 CA ASN A 36 -6.819 -7.928 -1.067 1.00 0.00 C ATOM 551 C ASN A 36 -7.473 -8.754 0.045 1.00 0.00 C ATOM 552 O ASN A 36 -8.614 -9.161 -0.063 1.00 0.00 O ATOM 553 CB ASN A 36 -5.863 -8.799 -1.887 1.00 0.00 C ATOM 554 CG ASN A 36 -6.659 -9.875 -2.628 1.00 0.00 C ATOM 555 OD1 ASN A 36 -7.273 -10.724 -2.013 1.00 0.00 O ATOM 556 ND2 ASN A 36 -6.675 -9.876 -3.933 1.00 0.00 N ATOM 0 H ASN A 36 -4.987 -6.876 -0.757 1.00 0.00 H new ATOM 0 HA ASN A 36 -7.626 -7.524 -1.678 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -5.314 -8.183 -2.599 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -5.126 -9.264 -1.232 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -7.203 -10.589 -4.436 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -6.160 -9.163 -4.450 1.00 0.00 H new ATOM 563 N ASP A 37 -6.755 -9.002 1.112 1.00 0.00 N ATOM 564 CA ASP A 37 -7.329 -9.802 2.238 1.00 0.00 C ATOM 565 C ASP A 37 -8.388 -8.982 2.977 1.00 0.00 C ATOM 566 O ASP A 37 -9.502 -9.428 3.177 1.00 0.00 O ATOM 567 CB ASP A 37 -6.147 -10.109 3.159 1.00 0.00 C ATOM 568 CG ASP A 37 -6.561 -11.161 4.189 1.00 0.00 C ATOM 569 OD1 ASP A 37 -7.157 -12.149 3.791 1.00 0.00 O ATOM 570 OD2 ASP A 37 -6.276 -10.962 5.359 1.00 0.00 O ATOM 0 H ASP A 37 -5.796 -8.685 1.252 1.00 0.00 H new ATOM 0 HA ASP A 37 -7.815 -10.713 1.890 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -5.301 -10.471 2.574 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -5.820 -9.200 3.664 1.00 0.00 H new ATOM 575 N ASN A 38 -8.047 -7.784 3.381 1.00 0.00 N ATOM 576 CA ASN A 38 -9.033 -6.925 4.107 1.00 0.00 C ATOM 577 C ASN A 38 -10.176 -6.534 3.167 1.00 0.00 C ATOM 578 O ASN A 38 -11.338 -6.664 3.502 1.00 0.00 O ATOM 579 CB ASN A 38 -8.246 -5.688 4.545 1.00 0.00 C ATOM 580 CG ASN A 38 -7.179 -6.097 5.563 1.00 0.00 C ATOM 581 OD1 ASN A 38 -7.450 -6.858 6.471 1.00 0.00 O ATOM 582 ND2 ASN A 38 -5.969 -5.622 5.449 1.00 0.00 N ATOM 0 H ASN A 38 -7.129 -7.363 3.240 1.00 0.00 H new ATOM 0 HA ASN A 38 -9.480 -7.438 4.959 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -7.778 -5.217 3.681 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -8.919 -4.952 4.984 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -5.251 -5.889 6.122 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -5.742 -4.983 4.687 1.00 0.00 H new ATOM 589 N GLY A 39 -9.851 -6.062 1.989 1.00 0.00 N ATOM 590 CA GLY A 39 -10.911 -5.667 1.016 1.00 0.00 C ATOM 591 C GLY A 39 -10.710 -4.212 0.586 1.00 0.00 C ATOM 592 O GLY A 39 -11.564 -3.373 0.803 1.00 0.00 O ATOM 0 H GLY A 39 -8.894 -5.934 1.660 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -10.878 -6.320 0.144 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -11.895 -5.789 1.468 1.00 0.00 H new ATOM 596 N ILE A 40 -9.592 -3.909 -0.027 1.00 0.00 N ATOM 597 CA ILE A 40 -9.341 -2.507 -0.478 1.00 0.00 C ATOM 598 C ILE A 40 -8.993 -2.482 -1.969 1.00 0.00 C ATOM 599 O ILE A 40 -7.882 -2.164 -2.351 1.00 0.00 O ATOM 600 CB ILE A 40 -8.167 -2.008 0.375 1.00 0.00 C ATOM 601 CG1 ILE A 40 -8.599 -2.001 1.846 1.00 0.00 C ATOM 602 CG2 ILE A 40 -7.775 -0.583 -0.052 1.00 0.00 C ATOM 603 CD1 ILE A 40 -7.424 -1.597 2.739 1.00 0.00 C ATOM 0 H ILE A 40 -8.844 -4.571 -0.234 1.00 0.00 H new ATOM 0 HA ILE A 40 -10.218 -1.872 -0.355 1.00 0.00 H new ATOM 0 HB ILE A 40 -7.308 -2.665 0.238 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -9.427 -1.307 1.986 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -8.960 -2.989 2.132 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -6.941 -0.237 0.559 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -7.480 -0.586 -1.101 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -8.626 0.085 0.084 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -7.743 -1.596 3.781 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -6.608 -2.308 2.610 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -7.083 -0.599 2.463 1.00 0.00 H new ATOM 615 N ASP A 41 -9.945 -2.792 -2.811 1.00 0.00 N ATOM 616 CA ASP A 41 -9.690 -2.764 -4.282 1.00 0.00 C ATOM 617 C ASP A 41 -10.012 -1.365 -4.813 1.00 0.00 C ATOM 618 O ASP A 41 -10.784 -1.200 -5.738 1.00 0.00 O ATOM 619 CB ASP A 41 -10.645 -3.804 -4.873 1.00 0.00 C ATOM 620 CG ASP A 41 -9.923 -4.606 -5.959 1.00 0.00 C ATOM 621 OD1 ASP A 41 -9.723 -4.065 -7.033 1.00 0.00 O ATOM 622 OD2 ASP A 41 -9.585 -5.748 -5.696 1.00 0.00 O ATOM 0 H ASP A 41 -10.891 -3.064 -2.542 1.00 0.00 H new ATOM 0 HA ASP A 41 -8.655 -2.986 -4.542 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -11.001 -4.473 -4.089 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -11.521 -3.310 -5.293 1.00 0.00 H new ATOM 627 N GLY A 42 -9.434 -0.358 -4.211 1.00 0.00 N ATOM 628 CA GLY A 42 -9.702 1.042 -4.639 1.00 0.00 C ATOM 629 C GLY A 42 -8.815 1.411 -5.823 1.00 0.00 C ATOM 630 O GLY A 42 -8.582 0.617 -6.714 1.00 0.00 O ATOM 0 H GLY A 42 -8.781 -0.450 -3.433 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -10.751 1.151 -4.914 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -9.517 1.725 -3.810 1.00 0.00 H new ATOM 634 N GLU A 43 -8.314 2.618 -5.825 1.00 0.00 N ATOM 635 CA GLU A 43 -7.430 3.068 -6.929 1.00 0.00 C ATOM 636 C GLU A 43 -6.009 3.244 -6.403 1.00 0.00 C ATOM 637 O GLU A 43 -5.730 4.122 -5.607 1.00 0.00 O ATOM 638 CB GLU A 43 -8.013 4.397 -7.434 1.00 0.00 C ATOM 639 CG GLU A 43 -8.165 5.402 -6.277 1.00 0.00 C ATOM 640 CD GLU A 43 -7.452 6.712 -6.627 1.00 0.00 C ATOM 641 OE1 GLU A 43 -7.502 7.100 -7.782 1.00 0.00 O ATOM 642 OE2 GLU A 43 -6.870 7.304 -5.733 1.00 0.00 O ATOM 0 H GLU A 43 -8.484 3.315 -5.100 1.00 0.00 H new ATOM 0 HA GLU A 43 -7.383 2.344 -7.742 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -7.363 4.816 -8.202 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -8.983 4.221 -7.898 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -9.221 5.593 -6.086 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -7.746 4.983 -5.362 1.00 0.00 H new ATOM 649 N TRP A 44 -5.118 2.389 -6.818 1.00 0.00 N ATOM 650 CA TRP A 44 -3.723 2.463 -6.324 1.00 0.00 C ATOM 651 C TRP A 44 -2.909 3.531 -7.046 1.00 0.00 C ATOM 652 O TRP A 44 -3.045 3.755 -8.233 1.00 0.00 O ATOM 653 CB TRP A 44 -3.139 1.079 -6.570 1.00 0.00 C ATOM 654 CG TRP A 44 -3.639 0.172 -5.502 1.00 0.00 C ATOM 655 CD1 TRP A 44 -4.906 -0.292 -5.412 1.00 0.00 C ATOM 656 CD2 TRP A 44 -2.919 -0.368 -4.361 1.00 0.00 C ATOM 657 NE1 TRP A 44 -5.008 -1.089 -4.287 1.00 0.00 N ATOM 658 CE2 TRP A 44 -3.808 -1.166 -3.606 1.00 0.00 C ATOM 659 CE3 TRP A 44 -1.591 -0.247 -3.913 1.00 0.00 C ATOM 660 CZ2 TRP A 44 -3.397 -1.817 -2.446 1.00 0.00 C ATOM 661 CZ3 TRP A 44 -1.172 -0.904 -2.745 1.00 0.00 C ATOM 662 CH2 TRP A 44 -2.075 -1.688 -2.013 1.00 0.00 C ATOM 0 H TRP A 44 -5.301 1.638 -7.483 1.00 0.00 H new ATOM 0 HA TRP A 44 -3.697 2.744 -5.271 1.00 0.00 H new ATOM 0 HB2 TRP A 44 -3.434 0.710 -7.552 1.00 0.00 H new ATOM 0 HB3 TRP A 44 -2.050 1.117 -6.558 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -5.706 -0.076 -6.105 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -5.863 -1.562 -3.996 1.00 0.00 H new ATOM 0 HE3 TRP A 44 -0.889 0.355 -4.471 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -4.096 -2.418 -1.884 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -0.150 -0.805 -2.409 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -1.749 -2.192 -1.115 1.00 0.00 H new ATOM 673 N THR A 45 -2.045 4.168 -6.312 1.00 0.00 N ATOM 674 CA THR A 45 -1.167 5.218 -6.887 1.00 0.00 C ATOM 675 C THR A 45 0.055 5.359 -5.986 1.00 0.00 C ATOM 676 O THR A 45 -0.064 5.438 -4.777 1.00 0.00 O ATOM 677 CB THR A 45 -1.991 6.504 -6.890 1.00 0.00 C ATOM 678 OG1 THR A 45 -2.761 6.579 -5.699 1.00 0.00 O ATOM 679 CG2 THR A 45 -2.921 6.514 -8.104 1.00 0.00 C ATOM 0 H THR A 45 -1.908 4.001 -5.315 1.00 0.00 H new ATOM 0 HA THR A 45 -0.827 4.983 -7.896 1.00 0.00 H new ATOM 0 HB THR A 45 -1.321 7.362 -6.941 1.00 0.00 H new ATOM 0 HG1 THR A 45 -3.288 7.405 -5.702 1.00 0.00 H new ATOM 0 HG21 THR A 45 -3.508 7.432 -8.105 1.00 0.00 H new ATOM 0 HG22 THR A 45 -2.328 6.462 -9.017 1.00 0.00 H new ATOM 0 HG23 THR A 45 -3.590 5.655 -8.057 1.00 0.00 H new ATOM 687 N TYR A 46 1.221 5.363 -6.559 1.00 0.00 N ATOM 688 CA TYR A 46 2.459 5.467 -5.737 1.00 0.00 C ATOM 689 C TYR A 46 3.082 6.862 -5.904 1.00 0.00 C ATOM 690 O TYR A 46 3.019 7.459 -6.962 1.00 0.00 O ATOM 691 CB TYR A 46 3.361 4.345 -6.296 1.00 0.00 C ATOM 692 CG TYR A 46 4.816 4.545 -5.918 1.00 0.00 C ATOM 693 CD1 TYR A 46 5.647 5.312 -6.744 1.00 0.00 C ATOM 694 CD2 TYR A 46 5.336 3.954 -4.759 1.00 0.00 C ATOM 695 CE1 TYR A 46 6.994 5.487 -6.413 1.00 0.00 C ATOM 696 CE2 TYR A 46 6.681 4.132 -4.428 1.00 0.00 C ATOM 697 CZ TYR A 46 7.512 4.897 -5.256 1.00 0.00 C ATOM 698 OH TYR A 46 8.841 5.068 -4.933 1.00 0.00 O ATOM 0 H TYR A 46 1.374 5.299 -7.565 1.00 0.00 H new ATOM 0 HA TYR A 46 2.293 5.350 -4.666 1.00 0.00 H new ATOM 0 HB2 TYR A 46 3.017 3.382 -5.919 1.00 0.00 H new ATOM 0 HB3 TYR A 46 3.269 4.313 -7.382 1.00 0.00 H new ATOM 0 HD1 TYR A 46 5.247 5.769 -7.637 1.00 0.00 H new ATOM 0 HD2 TYR A 46 4.697 3.361 -4.122 1.00 0.00 H new ATOM 0 HE1 TYR A 46 7.634 6.078 -7.051 1.00 0.00 H new ATOM 0 HE2 TYR A 46 7.081 3.679 -3.533 1.00 0.00 H new ATOM 0 HH TYR A 46 9.227 5.770 -5.498 1.00 0.00 H new ATOM 708 N ASP A 47 3.683 7.373 -4.861 1.00 0.00 N ATOM 709 CA ASP A 47 4.317 8.721 -4.939 1.00 0.00 C ATOM 710 C ASP A 47 5.821 8.606 -4.679 1.00 0.00 C ATOM 711 O ASP A 47 6.245 8.243 -3.596 1.00 0.00 O ATOM 712 CB ASP A 47 3.643 9.540 -3.839 1.00 0.00 C ATOM 713 CG ASP A 47 3.980 11.020 -4.027 1.00 0.00 C ATOM 714 OD1 ASP A 47 5.125 11.312 -4.329 1.00 0.00 O ATOM 715 OD2 ASP A 47 3.087 11.835 -3.867 1.00 0.00 O ATOM 0 H ASP A 47 3.762 6.912 -3.955 1.00 0.00 H new ATOM 0 HA ASP A 47 4.196 9.182 -5.919 1.00 0.00 H new ATOM 0 HB2 ASP A 47 2.563 9.395 -3.872 1.00 0.00 H new ATOM 0 HB3 ASP A 47 3.980 9.201 -2.860 1.00 0.00 H new ATOM 720 N ASP A 48 6.626 8.908 -5.666 1.00 0.00 N ATOM 721 CA ASP A 48 8.108 8.817 -5.491 1.00 0.00 C ATOM 722 C ASP A 48 8.605 9.908 -4.534 1.00 0.00 C ATOM 723 O ASP A 48 9.648 9.776 -3.922 1.00 0.00 O ATOM 724 CB ASP A 48 8.689 9.018 -6.896 1.00 0.00 C ATOM 725 CG ASP A 48 8.267 10.384 -7.449 1.00 0.00 C ATOM 726 OD1 ASP A 48 7.166 10.478 -7.965 1.00 0.00 O ATOM 727 OD2 ASP A 48 9.053 11.312 -7.345 1.00 0.00 O ATOM 0 H ASP A 48 6.320 9.215 -6.589 1.00 0.00 H new ATOM 0 HA ASP A 48 8.412 7.864 -5.059 1.00 0.00 H new ATOM 0 HB2 ASP A 48 9.776 8.951 -6.862 1.00 0.00 H new ATOM 0 HB3 ASP A 48 8.342 8.225 -7.559 1.00 0.00 H new ATOM 732 N ALA A 49 7.869 10.987 -4.405 1.00 0.00 N ATOM 733 CA ALA A 49 8.294 12.096 -3.494 1.00 0.00 C ATOM 734 C ALA A 49 8.600 11.561 -2.089 1.00 0.00 C ATOM 735 O ALA A 49 9.513 12.020 -1.428 1.00 0.00 O ATOM 736 CB ALA A 49 7.105 13.059 -3.450 1.00 0.00 C ATOM 0 H ALA A 49 6.988 11.147 -4.894 1.00 0.00 H new ATOM 0 HA ALA A 49 9.203 12.582 -3.848 1.00 0.00 H new ATOM 0 HB1 ALA A 49 7.342 13.901 -2.799 1.00 0.00 H new ATOM 0 HB2 ALA A 49 6.896 13.425 -4.455 1.00 0.00 H new ATOM 0 HB3 ALA A 49 6.229 12.538 -3.064 1.00 0.00 H new ATOM 742 N THR A 50 7.844 10.593 -1.635 1.00 0.00 N ATOM 743 CA THR A 50 8.086 10.022 -0.275 1.00 0.00 C ATOM 744 C THR A 50 7.726 8.529 -0.236 1.00 0.00 C ATOM 745 O THR A 50 7.548 7.961 0.824 1.00 0.00 O ATOM 746 CB THR A 50 7.167 10.815 0.656 1.00 0.00 C ATOM 747 OG1 THR A 50 5.820 10.669 0.226 1.00 0.00 O ATOM 748 CG2 THR A 50 7.557 12.294 0.626 1.00 0.00 C ATOM 0 H THR A 50 7.069 10.173 -2.148 1.00 0.00 H new ATOM 0 HA THR A 50 9.134 10.097 0.015 1.00 0.00 H new ATOM 0 HB THR A 50 7.267 10.437 1.673 1.00 0.00 H new ATOM 0 HG1 THR A 50 5.230 11.175 0.822 1.00 0.00 H new ATOM 0 HG21 THR A 50 6.901 12.857 1.290 1.00 0.00 H new ATOM 0 HG22 THR A 50 8.590 12.405 0.957 1.00 0.00 H new ATOM 0 HG23 THR A 50 7.459 12.676 -0.390 1.00 0.00 H new ATOM 756 N LYS A 51 7.621 7.887 -1.380 1.00 0.00 N ATOM 757 CA LYS A 51 7.276 6.424 -1.411 1.00 0.00 C ATOM 758 C LYS A 51 6.038 6.132 -0.551 1.00 0.00 C ATOM 759 O LYS A 51 6.146 5.907 0.641 1.00 0.00 O ATOM 760 CB LYS A 51 8.509 5.709 -0.836 1.00 0.00 C ATOM 761 CG LYS A 51 9.201 4.894 -1.936 1.00 0.00 C ATOM 762 CD LYS A 51 10.435 5.649 -2.439 1.00 0.00 C ATOM 763 CE LYS A 51 11.162 4.810 -3.498 1.00 0.00 C ATOM 764 NZ LYS A 51 12.601 4.868 -3.117 1.00 0.00 N ATOM 0 H LYS A 51 7.760 8.314 -2.296 1.00 0.00 H new ATOM 0 HA LYS A 51 7.038 6.088 -2.420 1.00 0.00 H new ATOM 0 HB2 LYS A 51 9.203 6.440 -0.422 1.00 0.00 H new ATOM 0 HB3 LYS A 51 8.211 5.053 -0.018 1.00 0.00 H new ATOM 0 HG2 LYS A 51 9.493 3.917 -1.549 1.00 0.00 H new ATOM 0 HG3 LYS A 51 8.510 4.717 -2.760 1.00 0.00 H new ATOM 0 HD2 LYS A 51 10.138 6.608 -2.863 1.00 0.00 H new ATOM 0 HD3 LYS A 51 11.106 5.862 -1.607 1.00 0.00 H new ATOM 0 HE2 LYS A 51 10.797 3.783 -3.506 1.00 0.00 H new ATOM 0 HE3 LYS A 51 11.002 5.213 -4.498 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 13.163 4.316 -3.796 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 12.923 5.857 -3.125 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 12.724 4.471 -2.163 1.00 0.00 H new ATOM 778 N THR A 52 4.869 6.136 -1.143 1.00 0.00 N ATOM 779 CA THR A 52 3.634 5.859 -0.348 1.00 0.00 C ATOM 780 C THR A 52 2.493 5.372 -1.247 1.00 0.00 C ATOM 781 O THR A 52 1.876 6.147 -1.953 1.00 0.00 O ATOM 782 CB THR A 52 3.271 7.202 0.289 1.00 0.00 C ATOM 783 OG1 THR A 52 4.382 7.688 1.029 1.00 0.00 O ATOM 784 CG2 THR A 52 2.073 7.021 1.223 1.00 0.00 C ATOM 0 H THR A 52 4.717 6.318 -2.135 1.00 0.00 H new ATOM 0 HA THR A 52 3.798 5.075 0.391 1.00 0.00 H new ATOM 0 HB THR A 52 3.013 7.917 -0.493 1.00 0.00 H new ATOM 0 HG1 THR A 52 4.975 6.942 1.257 1.00 0.00 H new ATOM 0 HG21 THR A 52 1.816 7.979 1.675 1.00 0.00 H new ATOM 0 HG22 THR A 52 1.221 6.649 0.654 1.00 0.00 H new ATOM 0 HG23 THR A 52 2.327 6.306 2.006 1.00 0.00 H new ATOM 792 N PHE A 53 2.194 4.095 -1.207 1.00 0.00 N ATOM 793 CA PHE A 53 1.073 3.559 -2.040 1.00 0.00 C ATOM 794 C PHE A 53 -0.240 4.176 -1.558 1.00 0.00 C ATOM 795 O PHE A 53 -0.466 4.300 -0.368 1.00 0.00 O ATOM 796 CB PHE A 53 1.072 2.047 -1.801 1.00 0.00 C ATOM 797 CG PHE A 53 2.245 1.420 -2.515 1.00 0.00 C ATOM 798 CD1 PHE A 53 2.126 1.043 -3.858 1.00 0.00 C ATOM 799 CD2 PHE A 53 3.449 1.211 -1.833 1.00 0.00 C ATOM 800 CE1 PHE A 53 3.212 0.458 -4.519 1.00 0.00 C ATOM 801 CE2 PHE A 53 4.536 0.626 -2.494 1.00 0.00 C ATOM 802 CZ PHE A 53 4.417 0.249 -3.838 1.00 0.00 C ATOM 0 H PHE A 53 2.677 3.403 -0.634 1.00 0.00 H new ATOM 0 HA PHE A 53 1.186 3.792 -3.099 1.00 0.00 H new ATOM 0 HB2 PHE A 53 1.129 1.838 -0.733 1.00 0.00 H new ATOM 0 HB3 PHE A 53 0.140 1.612 -2.161 1.00 0.00 H new ATOM 0 HD1 PHE A 53 1.196 1.204 -4.384 1.00 0.00 H new ATOM 0 HD2 PHE A 53 3.540 1.501 -0.797 1.00 0.00 H new ATOM 0 HE1 PHE A 53 3.120 0.168 -5.555 1.00 0.00 H new ATOM 0 HE2 PHE A 53 5.466 0.466 -1.968 1.00 0.00 H new ATOM 0 HZ PHE A 53 5.255 -0.203 -4.349 1.00 0.00 H new ATOM 812 N THR A 54 -1.095 4.592 -2.459 1.00 0.00 N ATOM 813 CA THR A 54 -2.376 5.232 -2.014 1.00 0.00 C ATOM 814 C THR A 54 -3.620 4.589 -2.653 1.00 0.00 C ATOM 815 O THR A 54 -3.987 4.915 -3.767 1.00 0.00 O ATOM 816 CB THR A 54 -2.246 6.690 -2.462 1.00 0.00 C ATOM 817 OG1 THR A 54 -1.051 7.242 -1.926 1.00 0.00 O ATOM 818 CG2 THR A 54 -3.448 7.498 -1.966 1.00 0.00 C ATOM 0 H THR A 54 -0.967 4.519 -3.468 1.00 0.00 H new ATOM 0 HA THR A 54 -2.516 5.117 -0.939 1.00 0.00 H new ATOM 0 HB THR A 54 -2.214 6.730 -3.551 1.00 0.00 H new ATOM 0 HG1 THR A 54 -0.964 8.175 -2.213 1.00 0.00 H new ATOM 0 HG21 THR A 54 -3.348 8.534 -2.289 1.00 0.00 H new ATOM 0 HG22 THR A 54 -4.365 7.076 -2.378 1.00 0.00 H new ATOM 0 HG23 THR A 54 -3.488 7.459 -0.877 1.00 0.00 H new ATOM 826 N VAL A 55 -4.303 3.721 -1.934 1.00 0.00 N ATOM 827 CA VAL A 55 -5.552 3.116 -2.477 1.00 0.00 C ATOM 828 C VAL A 55 -6.761 3.766 -1.790 1.00 0.00 C ATOM 829 O VAL A 55 -6.624 4.445 -0.788 1.00 0.00 O ATOM 830 CB VAL A 55 -5.504 1.601 -2.187 1.00 0.00 C ATOM 831 CG1 VAL A 55 -5.581 1.332 -0.686 1.00 0.00 C ATOM 832 CG2 VAL A 55 -6.693 0.922 -2.869 1.00 0.00 C ATOM 0 H VAL A 55 -4.044 3.411 -0.997 1.00 0.00 H new ATOM 0 HA VAL A 55 -5.640 3.280 -3.551 1.00 0.00 H new ATOM 0 HB VAL A 55 -4.563 1.205 -2.570 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -5.545 0.257 -0.507 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -4.739 1.811 -0.187 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -6.514 1.735 -0.292 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -6.665 -0.149 -2.668 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -7.622 1.340 -2.481 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -6.640 1.091 -3.945 1.00 0.00 H new ATOM 842 N THR A 56 -7.931 3.558 -2.321 1.00 0.00 N ATOM 843 CA THR A 56 -9.157 4.157 -1.722 1.00 0.00 C ATOM 844 C THR A 56 -10.397 3.407 -2.220 1.00 0.00 C ATOM 845 O THR A 56 -10.742 3.473 -3.386 1.00 0.00 O ATOM 846 CB THR A 56 -9.154 5.598 -2.234 1.00 0.00 C ATOM 847 OG1 THR A 56 -7.992 6.265 -1.761 1.00 0.00 O ATOM 848 CG2 THR A 56 -10.402 6.338 -1.743 1.00 0.00 C ATOM 0 H THR A 56 -8.094 2.992 -3.154 1.00 0.00 H new ATOM 0 HA THR A 56 -9.173 4.105 -0.633 1.00 0.00 H new ATOM 0 HB THR A 56 -9.155 5.587 -3.324 1.00 0.00 H new ATOM 0 HG1 THR A 56 -7.580 5.737 -1.046 1.00 0.00 H new ATOM 0 HG21 THR A 56 -10.387 7.363 -2.115 1.00 0.00 H new ATOM 0 HG22 THR A 56 -11.294 5.831 -2.111 1.00 0.00 H new ATOM 0 HG23 THR A 56 -10.414 6.348 -0.653 1.00 0.00 H new ATOM 856 N GLU A 57 -11.067 2.701 -1.344 1.00 0.00 N ATOM 857 CA GLU A 57 -12.288 1.946 -1.759 1.00 0.00 C ATOM 858 C GLU A 57 -13.480 2.899 -1.886 1.00 0.00 C ATOM 859 O GLU A 57 -14.047 3.246 -0.863 1.00 0.00 O ATOM 860 CB GLU A 57 -12.532 0.931 -0.641 1.00 0.00 C ATOM 861 CG GLU A 57 -13.332 -0.253 -1.190 1.00 0.00 C ATOM 862 CD GLU A 57 -14.804 0.140 -1.325 1.00 0.00 C ATOM 863 OE1 GLU A 57 -15.169 0.641 -2.376 1.00 0.00 O ATOM 864 OE2 GLU A 57 -15.543 -0.068 -0.377 1.00 0.00 O ATOM 865 OXT GLU A 57 -13.804 3.264 -3.004 1.00 0.00 O ATOM 0 H GLU A 57 -10.820 2.615 -0.358 1.00 0.00 H new ATOM 0 HA GLU A 57 -12.162 1.461 -2.727 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -11.581 0.584 -0.236 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -13.075 1.401 0.179 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -12.935 -0.554 -2.159 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -13.234 -1.111 -0.525 1.00 0.00 H new TER 872 GLU A 57