USER MOD reduce.3.24.130724 H: found=0, std=0, add=465, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 368 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 53 GLN :FLIP amide:sc= -0.0477 F(o=-2.5,f=-1.4) USER MOD Set 1.2: A 56 MET CE :methyl 153:sc= -1.37 (180deg=-3.54!) USER MOD Set 2.1: A 28 LYS NZ :NH3+ 154:sc= -6.22! (180deg=-7.36!) USER MOD Set 2.2: A 46 TYR OH : rot 15:sc= -1.82 USER MOD Set 3.1: A 36 THR OG1 : rot 180:sc= -0.712 USER MOD Set 3.2: A 38 THR OG1 : rot 180:sc= -0.512 USER MOD Set 3.3: A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -159:sc= -0.124 (180deg=-0.683) USER MOD Single : A 2 THR OG1 : rot 180:sc= -0.0357 USER MOD Single : A 4 GLN : amide:sc= -0.0335 K(o=-0.034,f=-2) USER MOD Single : A 15 HIS :FLIP no HD1:sc= -0.228 F(o=-0.75,f=-0.23) USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 THR OG1 : rot 180:sc=-0.00781 USER MOD Single : A 21 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.0157) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ 143:sc= -1.16 (180deg=-4.3!) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 THR OG1 : rot 8:sc= 0.433 USER MOD Single : A 57 THR OG1 : rot 180:sc= 0 USER MOD Single : A 58 GLN : amide:sc= 0 X(o=0,f=-0.25) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -2.784 11.572 4.961 1.00 0.00 N ATOM 2 CA MET A 1 -2.811 12.177 3.604 1.00 0.00 C ATOM 3 C MET A 1 -1.603 11.744 2.778 1.00 0.00 C ATOM 4 O MET A 1 -1.635 11.781 1.548 1.00 0.00 O ATOM 5 CB MET A 1 -2.829 13.700 3.750 1.00 0.00 C ATOM 6 CG MET A 1 -4.083 14.233 4.423 1.00 0.00 C ATOM 7 SD MET A 1 -3.997 16.003 4.753 1.00 0.00 S ATOM 8 CE MET A 1 -5.080 16.638 3.476 1.00 0.00 C ATOM 0 H1 MET A 1 -3.743 11.579 5.363 1.00 0.00 H new ATOM 0 H2 MET A 1 -2.442 10.592 4.897 1.00 0.00 H new ATOM 0 H3 MET A 1 -2.148 12.121 5.573 1.00 0.00 H new ATOM 0 HA MET A 1 -3.704 11.836 3.081 1.00 0.00 H new ATOM 0 HB2 MET A 1 -1.958 14.012 4.326 1.00 0.00 H new ATOM 0 HB3 MET A 1 -2.737 14.152 2.763 1.00 0.00 H new ATOM 0 HG2 MET A 1 -4.946 14.027 3.789 1.00 0.00 H new ATOM 0 HG3 MET A 1 -4.242 13.700 5.361 1.00 0.00 H new ATOM 0 HE1 MET A 1 -5.131 17.724 3.549 1.00 0.00 H new ATOM 0 HE2 MET A 1 -4.691 16.358 2.497 1.00 0.00 H new ATOM 0 HE3 MET A 1 -6.078 16.219 3.604 1.00 0.00 H new ATOM 20 N THR A 2 -0.538 11.339 3.463 1.00 0.00 N ATOM 21 CA THR A 2 0.682 10.909 2.790 1.00 0.00 C ATOM 22 C THR A 2 1.340 9.754 3.539 1.00 0.00 C ATOM 23 O THR A 2 2.492 9.852 3.961 1.00 0.00 O ATOM 24 CB THR A 2 1.661 12.080 2.680 1.00 0.00 C ATOM 25 OG1 THR A 2 0.960 13.310 2.590 1.00 0.00 O ATOM 26 CG2 THR A 2 2.577 11.986 1.481 1.00 0.00 C ATOM 0 H THR A 2 -0.495 11.300 4.481 1.00 0.00 H new ATOM 0 HA THR A 2 0.416 10.565 1.791 1.00 0.00 H new ATOM 0 HB THR A 2 2.269 12.034 3.584 1.00 0.00 H new ATOM 0 HG1 THR A 2 1.601 14.048 2.522 1.00 0.00 H new ATOM 0 HG21 THR A 2 3.244 12.848 1.464 1.00 0.00 H new ATOM 0 HG22 THR A 2 3.167 11.072 1.544 1.00 0.00 H new ATOM 0 HG23 THR A 2 1.981 11.971 0.568 1.00 0.00 H new ATOM 31 N ARG A 3 0.599 8.661 3.703 1.00 0.00 N ATOM 32 CA ARG A 3 1.111 7.494 4.412 1.00 0.00 C ATOM 33 C ARG A 3 0.688 6.199 3.725 1.00 0.00 C ATOM 34 O ARG A 3 0.076 5.329 4.344 1.00 0.00 O ATOM 35 CB ARG A 3 0.614 7.499 5.857 1.00 0.00 C ATOM 36 CG ARG A 3 0.950 8.778 6.599 1.00 0.00 C ATOM 37 CD ARG A 3 2.369 8.749 7.139 1.00 0.00 C ATOM 38 NE ARG A 3 2.883 10.091 7.396 1.00 0.00 N ATOM 39 CZ ARG A 3 4.120 10.337 7.818 1.00 0.00 C ATOM 40 NH1 ARG A 3 4.963 9.336 8.030 1.00 0.00 N ATOM 41 NH2 ARG A 3 4.513 11.587 8.028 1.00 0.00 N ATOM 0 H ARG A 3 -0.355 8.560 3.355 1.00 0.00 H new ATOM 0 HA ARG A 3 2.200 7.546 4.402 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -0.467 7.356 5.863 1.00 0.00 H new ATOM 0 HB3 ARG A 3 1.051 6.653 6.388 1.00 0.00 H new ATOM 0 HG2 ARG A 3 0.831 9.630 5.930 1.00 0.00 H new ATOM 0 HG3 ARG A 3 0.249 8.918 7.422 1.00 0.00 H new ATOM 0 HD2 ARG A 3 2.394 8.168 8.061 1.00 0.00 H new ATOM 0 HD3 ARG A 3 3.018 8.242 6.425 1.00 0.00 H new ATOM 0 HE ARG A 3 2.259 10.883 7.244 1.00 0.00 H new ATOM 0 HH11 ARG A 3 4.663 8.374 7.869 1.00 0.00 H new ATOM 0 HH12 ARG A 3 5.911 9.528 8.354 1.00 0.00 H new ATOM 0 HH21 ARG A 3 3.866 12.359 7.866 1.00 0.00 H new ATOM 0 HH22 ARG A 3 5.462 11.776 8.352 1.00 0.00 H new ATOM 55 N GLN A 4 1.024 6.070 2.444 1.00 0.00 N ATOM 56 CA GLN A 4 0.674 4.873 1.686 1.00 0.00 C ATOM 57 C GLN A 4 1.861 3.919 1.564 1.00 0.00 C ATOM 58 O GLN A 4 1.696 2.744 1.253 1.00 0.00 O ATOM 59 CB GLN A 4 0.171 5.250 0.292 1.00 0.00 C ATOM 60 CG GLN A 4 -1.337 5.150 0.148 1.00 0.00 C ATOM 61 CD GLN A 4 -2.041 6.457 0.451 1.00 0.00 C ATOM 62 OE1 GLN A 4 -1.492 7.328 1.124 1.00 0.00 O ATOM 63 NE2 GLN A 4 -3.264 6.601 -0.048 1.00 0.00 N ATOM 0 H GLN A 4 1.535 6.775 1.912 1.00 0.00 H new ATOM 0 HA GLN A 4 -0.120 4.362 2.231 1.00 0.00 H new ATOM 0 HB2 GLN A 4 0.484 6.269 0.064 1.00 0.00 H new ATOM 0 HB3 GLN A 4 0.643 4.600 -0.445 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -1.581 4.837 -0.867 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -1.711 4.376 0.818 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -3.681 5.852 -0.601 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -3.786 7.461 0.122 1.00 0.00 H new ATOM 70 N GLU A 5 3.059 4.426 1.803 1.00 0.00 N ATOM 71 CA GLU A 5 4.257 3.613 1.676 1.00 0.00 C ATOM 72 C GLU A 5 4.356 2.557 2.775 1.00 0.00 C ATOM 73 O GLU A 5 4.892 1.471 2.548 1.00 0.00 O ATOM 74 CB GLU A 5 5.490 4.493 1.673 1.00 0.00 C ATOM 75 CG GLU A 5 6.776 3.738 1.388 1.00 0.00 C ATOM 76 CD GLU A 5 7.386 3.131 2.635 1.00 0.00 C ATOM 77 OE1 GLU A 5 6.889 3.424 3.743 1.00 0.00 O ATOM 78 OE2 GLU A 5 8.361 2.360 2.506 1.00 0.00 O ATOM 0 H GLU A 5 3.228 5.392 2.085 1.00 0.00 H new ATOM 0 HA GLU A 5 4.193 3.083 0.726 1.00 0.00 H new ATOM 0 HB2 GLU A 5 5.365 5.276 0.925 1.00 0.00 H new ATOM 0 HB3 GLU A 5 5.576 4.987 2.641 1.00 0.00 H new ATOM 0 HG2 GLU A 5 6.576 2.948 0.665 1.00 0.00 H new ATOM 0 HG3 GLU A 5 7.496 4.415 0.929 1.00 0.00 H new ATOM 85 N GLU A 6 3.861 2.874 3.966 1.00 0.00 N ATOM 86 CA GLU A 6 3.921 1.932 5.080 1.00 0.00 C ATOM 87 C GLU A 6 3.182 0.641 4.740 1.00 0.00 C ATOM 88 O GLU A 6 3.758 -0.451 4.779 1.00 0.00 O ATOM 89 CB GLU A 6 3.324 2.559 6.340 1.00 0.00 C ATOM 90 CG GLU A 6 4.057 3.808 6.800 1.00 0.00 C ATOM 91 CD GLU A 6 3.116 4.928 7.191 1.00 0.00 C ATOM 92 OE1 GLU A 6 1.998 4.629 7.661 1.00 0.00 O ATOM 93 OE2 GLU A 6 3.496 6.107 7.026 1.00 0.00 O ATOM 0 H GLU A 6 3.418 3.766 4.185 1.00 0.00 H new ATOM 0 HA GLU A 6 4.968 1.693 5.265 1.00 0.00 H new ATOM 0 HB2 GLU A 6 2.280 2.808 6.153 1.00 0.00 H new ATOM 0 HB3 GLU A 6 3.337 1.823 7.144 1.00 0.00 H new ATOM 0 HG2 GLU A 6 4.692 3.559 7.650 1.00 0.00 H new ATOM 0 HG3 GLU A 6 4.714 4.153 6.002 1.00 0.00 H new ATOM 100 N LEU A 7 1.923 0.769 4.350 1.00 0.00 N ATOM 101 CA LEU A 7 1.143 -0.396 3.962 1.00 0.00 C ATOM 102 C LEU A 7 1.613 -0.903 2.609 1.00 0.00 C ATOM 103 O LEU A 7 1.509 -2.093 2.315 1.00 0.00 O ATOM 104 CB LEU A 7 -0.357 -0.118 3.985 1.00 0.00 C ATOM 105 CG LEU A 7 -0.905 0.750 2.865 1.00 0.00 C ATOM 106 CD1 LEU A 7 -2.399 0.499 2.709 1.00 0.00 C ATOM 107 CD2 LEU A 7 -0.640 2.215 3.157 1.00 0.00 C ATOM 0 H LEU A 7 1.424 1.657 4.294 1.00 0.00 H new ATOM 0 HA LEU A 7 1.310 -1.182 4.699 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -0.881 -1.074 3.963 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -0.601 0.357 4.935 1.00 0.00 H new ATOM 0 HG LEU A 7 -0.403 0.491 1.933 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -2.791 1.122 1.905 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -2.569 -0.551 2.470 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -2.909 0.746 3.640 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -1.038 2.825 2.346 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -1.125 2.493 4.093 1.00 0.00 H new ATOM 0 HD23 LEU A 7 0.434 2.381 3.242 1.00 0.00 H new ATOM 113 N ALA A 8 2.140 -0.002 1.782 1.00 0.00 N ATOM 114 CA ALA A 8 2.740 -0.405 0.519 1.00 0.00 C ATOM 115 C ALA A 8 3.807 -1.463 0.793 1.00 0.00 C ATOM 116 O ALA A 8 4.049 -2.359 -0.017 1.00 0.00 O ATOM 117 CB ALA A 8 3.326 0.790 -0.209 1.00 0.00 C ATOM 0 H ALA A 8 2.162 1.001 1.964 1.00 0.00 H new ATOM 0 HA ALA A 8 1.973 -0.829 -0.128 1.00 0.00 H new ATOM 0 HB1 ALA A 8 3.768 0.462 -1.150 1.00 0.00 H new ATOM 0 HB2 ALA A 8 2.538 1.515 -0.412 1.00 0.00 H new ATOM 0 HB3 ALA A 8 4.094 1.253 0.411 1.00 0.00 H new ATOM 123 N ALA A 9 4.427 -1.369 1.966 1.00 0.00 N ATOM 124 CA ALA A 9 5.348 -2.396 2.406 1.00 0.00 C ATOM 125 C ALA A 9 4.533 -3.631 2.728 1.00 0.00 C ATOM 126 O ALA A 9 4.876 -4.747 2.332 1.00 0.00 O ATOM 127 CB ALA A 9 6.153 -1.929 3.608 1.00 0.00 C ATOM 0 H ALA A 9 4.306 -0.596 2.620 1.00 0.00 H new ATOM 0 HA ALA A 9 6.071 -2.621 1.622 1.00 0.00 H new ATOM 0 HB1 ALA A 9 6.837 -2.720 3.918 1.00 0.00 H new ATOM 0 HB2 ALA A 9 6.724 -1.040 3.340 1.00 0.00 H new ATOM 0 HB3 ALA A 9 5.477 -1.692 4.429 1.00 0.00 H new ATOM 133 N ALA A 10 3.383 -3.397 3.347 1.00 0.00 N ATOM 134 CA ALA A 10 2.431 -4.461 3.600 1.00 0.00 C ATOM 135 C ALA A 10 2.064 -5.135 2.285 1.00 0.00 C ATOM 136 O ALA A 10 1.978 -6.360 2.212 1.00 0.00 O ATOM 137 CB ALA A 10 1.197 -3.912 4.291 1.00 0.00 C ATOM 0 H ALA A 10 3.091 -2.479 3.682 1.00 0.00 H new ATOM 0 HA ALA A 10 2.882 -5.201 4.261 1.00 0.00 H new ATOM 0 HB1 ALA A 10 0.492 -4.723 4.474 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.483 -3.458 5.240 1.00 0.00 H new ATOM 0 HB3 ALA A 10 0.729 -3.160 3.656 1.00 0.00 H new ATOM 143 N ARG A 11 1.910 -4.332 1.220 1.00 0.00 N ATOM 144 CA ARG A 11 1.654 -4.881 -0.106 1.00 0.00 C ATOM 145 C ARG A 11 2.735 -5.912 -0.419 1.00 0.00 C ATOM 146 O ARG A 11 2.454 -7.003 -0.916 1.00 0.00 O ATOM 147 CB ARG A 11 1.632 -3.747 -1.157 1.00 0.00 C ATOM 148 CG ARG A 11 2.238 -4.092 -2.509 1.00 0.00 C ATOM 149 CD ARG A 11 1.687 -5.391 -3.070 1.00 0.00 C ATOM 150 NE ARG A 11 2.753 -6.248 -3.581 1.00 0.00 N ATOM 151 CZ ARG A 11 3.286 -6.122 -4.794 1.00 0.00 C ATOM 152 NH1 ARG A 11 2.843 -5.186 -5.624 1.00 0.00 N ATOM 153 NH2 ARG A 11 4.260 -6.934 -5.181 1.00 0.00 N ATOM 0 H ARG A 11 1.959 -3.314 1.257 1.00 0.00 H new ATOM 0 HA ARG A 11 0.679 -5.368 -0.134 1.00 0.00 H new ATOM 0 HB2 ARG A 11 0.598 -3.438 -1.311 1.00 0.00 H new ATOM 0 HB3 ARG A 11 2.164 -2.888 -0.749 1.00 0.00 H new ATOM 0 HG2 ARG A 11 2.040 -3.282 -3.211 1.00 0.00 H new ATOM 0 HG3 ARG A 11 3.321 -4.171 -2.410 1.00 0.00 H new ATOM 0 HD2 ARG A 11 1.135 -5.919 -2.292 1.00 0.00 H new ATOM 0 HD3 ARG A 11 0.980 -5.172 -3.870 1.00 0.00 H new ATOM 0 HE ARG A 11 3.110 -6.986 -2.973 1.00 0.00 H new ATOM 0 HH11 ARG A 11 2.092 -4.560 -5.333 1.00 0.00 H new ATOM 0 HH12 ARG A 11 3.254 -5.092 -6.553 1.00 0.00 H new ATOM 0 HH21 ARG A 11 4.602 -7.657 -4.549 1.00 0.00 H new ATOM 0 HH22 ARG A 11 4.667 -6.835 -6.111 1.00 0.00 H new ATOM 167 N ALA A 12 3.967 -5.567 -0.064 1.00 0.00 N ATOM 168 CA ALA A 12 5.097 -6.460 -0.264 1.00 0.00 C ATOM 169 C ALA A 12 4.790 -7.821 0.345 1.00 0.00 C ATOM 170 O ALA A 12 4.941 -8.859 -0.303 1.00 0.00 O ATOM 171 CB ALA A 12 6.345 -5.860 0.360 1.00 0.00 C ATOM 0 H ALA A 12 4.207 -4.673 0.364 1.00 0.00 H new ATOM 0 HA ALA A 12 5.274 -6.590 -1.332 1.00 0.00 H new ATOM 0 HB1 ALA A 12 7.188 -6.534 0.207 1.00 0.00 H new ATOM 0 HB2 ALA A 12 6.559 -4.899 -0.107 1.00 0.00 H new ATOM 0 HB3 ALA A 12 6.185 -5.717 1.429 1.00 0.00 H new ATOM 177 N ALA A 13 4.295 -7.799 1.576 1.00 0.00 N ATOM 178 CA ALA A 13 3.882 -9.020 2.243 1.00 0.00 C ATOM 179 C ALA A 13 2.728 -9.644 1.490 1.00 0.00 C ATOM 180 O ALA A 13 2.754 -10.824 1.170 1.00 0.00 O ATOM 181 CB ALA A 13 3.466 -8.744 3.677 1.00 0.00 C ATOM 0 H ALA A 13 4.171 -6.951 2.128 1.00 0.00 H new ATOM 0 HA ALA A 13 4.728 -9.707 2.258 1.00 0.00 H new ATOM 0 HB1 ALA A 13 3.161 -9.676 4.153 1.00 0.00 H new ATOM 0 HB2 ALA A 13 4.306 -8.315 4.223 1.00 0.00 H new ATOM 0 HB3 ALA A 13 2.632 -8.043 3.685 1.00 0.00 H new ATOM 187 N LEU A 14 1.730 -8.823 1.184 1.00 0.00 N ATOM 188 CA LEU A 14 0.547 -9.293 0.482 1.00 0.00 C ATOM 189 C LEU A 14 0.914 -10.075 -0.767 1.00 0.00 C ATOM 190 O LEU A 14 0.452 -11.199 -0.967 1.00 0.00 O ATOM 191 CB LEU A 14 -0.354 -8.125 0.117 1.00 0.00 C ATOM 192 CG LEU A 14 -1.479 -7.843 1.103 1.00 0.00 C ATOM 193 CD1 LEU A 14 -2.191 -9.130 1.517 1.00 0.00 C ATOM 194 CD2 LEU A 14 -0.958 -7.091 2.320 1.00 0.00 C ATOM 0 H LEU A 14 1.719 -7.829 1.412 1.00 0.00 H new ATOM 0 HA LEU A 14 0.010 -9.962 1.154 1.00 0.00 H new ATOM 0 HB2 LEU A 14 0.259 -7.229 0.024 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.791 -8.316 -0.863 1.00 0.00 H new ATOM 0 HG LEU A 14 -2.210 -7.209 0.601 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -2.989 -8.894 2.221 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -2.616 -9.611 0.636 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -1.477 -9.805 1.990 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -1.780 -6.901 3.010 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.196 -7.690 2.819 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.524 -6.143 2.003 1.00 0.00 H new ATOM 200 N HIS A 15 1.783 -9.509 -1.596 1.00 0.00 N ATOM 201 CA HIS A 15 2.233 -10.221 -2.782 1.00 0.00 C ATOM 202 C HIS A 15 2.799 -11.561 -2.343 1.00 0.00 C ATOM 203 O HIS A 15 2.605 -12.584 -2.998 1.00 0.00 O ATOM 204 CB HIS A 15 3.287 -9.407 -3.532 1.00 0.00 C ATOM 205 CG HIS A 15 3.978 -10.170 -4.621 1.00 0.00 C ATOM 206 ND1 HIS A 15 4.928 -11.135 -4.562 1.00 0.00 N flip ATOM 207 CD2 HIS A 15 3.710 -9.980 -5.960 1.00 0.00 C flip ATOM 208 CE1 HIS A 15 5.213 -11.502 -5.854 1.00 0.00 C flip ATOM 209 NE2 HIS A 15 4.466 -10.791 -6.679 1.00 0.00 N flip ATOM 0 H HIS A 15 2.182 -8.579 -1.472 1.00 0.00 H new ATOM 0 HA HIS A 15 1.397 -10.377 -3.464 1.00 0.00 H new ATOM 0 HB2 HIS A 15 2.813 -8.525 -3.963 1.00 0.00 H new ATOM 0 HB3 HIS A 15 4.033 -9.052 -2.821 1.00 0.00 H new ATOM 0 HD2 HIS A 15 2.993 -9.277 -6.359 1.00 0.00 H new ATOM 0 HE1 HIS A 15 5.933 -12.252 -6.148 1.00 0.00 H new ATOM 0 HE2 HIS A 15 4.472 -10.857 -7.697 1.00 0.00 H new ATOM 218 N ASP A 16 3.424 -11.544 -1.173 1.00 0.00 N ATOM 219 CA ASP A 16 3.933 -12.752 -0.558 1.00 0.00 C ATOM 220 C ASP A 16 2.781 -13.603 0.001 1.00 0.00 C ATOM 221 O ASP A 16 2.829 -14.826 -0.058 1.00 0.00 O ATOM 222 CB ASP A 16 4.947 -12.403 0.537 1.00 0.00 C ATOM 223 CG ASP A 16 6.157 -13.314 0.514 1.00 0.00 C ATOM 224 OD1 ASP A 16 6.436 -13.905 -0.549 1.00 0.00 O ATOM 225 OD2 ASP A 16 6.824 -13.439 1.564 1.00 0.00 O ATOM 0 H ASP A 16 3.589 -10.696 -0.631 1.00 0.00 H new ATOM 0 HA ASP A 16 4.444 -13.343 -1.318 1.00 0.00 H new ATOM 0 HB2 ASP A 16 5.271 -11.370 0.413 1.00 0.00 H new ATOM 0 HB3 ASP A 16 4.463 -12.470 1.511 1.00 0.00 H new ATOM 230 N LEU A 17 1.719 -12.959 0.503 1.00 0.00 N ATOM 231 CA LEU A 17 0.581 -13.688 1.067 1.00 0.00 C ATOM 232 C LEU A 17 0.116 -14.755 0.088 1.00 0.00 C ATOM 233 O LEU A 17 -0.260 -15.861 0.476 1.00 0.00 O ATOM 234 CB LEU A 17 -0.575 -12.732 1.376 1.00 0.00 C ATOM 235 CG LEU A 17 -0.823 -12.468 2.859 1.00 0.00 C ATOM 236 CD1 LEU A 17 -0.032 -11.264 3.338 1.00 0.00 C ATOM 237 CD2 LEU A 17 -2.300 -12.256 3.121 1.00 0.00 C ATOM 0 H LEU A 17 1.626 -11.944 0.529 1.00 0.00 H new ATOM 0 HA LEU A 17 0.899 -14.160 1.996 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -0.380 -11.780 0.882 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.487 -13.137 0.938 1.00 0.00 H new ATOM 0 HG LEU A 17 -0.487 -13.343 3.415 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -0.227 -11.098 4.398 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.032 -11.445 3.189 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -0.333 -10.382 2.772 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -2.458 -12.069 4.183 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -2.652 -11.400 2.546 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -2.854 -13.146 2.823 1.00 0.00 H new ATOM 243 N MET A 18 0.193 -14.415 -1.190 1.00 0.00 N ATOM 244 CA MET A 18 -0.186 -15.335 -2.255 1.00 0.00 C ATOM 245 C MET A 18 0.594 -16.645 -2.155 1.00 0.00 C ATOM 246 O MET A 18 0.177 -17.668 -2.700 1.00 0.00 O ATOM 247 CB MET A 18 0.067 -14.688 -3.617 1.00 0.00 C ATOM 248 CG MET A 18 -1.169 -14.625 -4.499 1.00 0.00 C ATOM 249 SD MET A 18 -1.069 -15.737 -5.916 1.00 0.00 S ATOM 250 CE MET A 18 -1.714 -14.690 -7.219 1.00 0.00 C ATOM 0 H MET A 18 0.516 -13.504 -1.517 1.00 0.00 H new ATOM 0 HA MET A 18 -1.247 -15.558 -2.148 1.00 0.00 H new ATOM 0 HB2 MET A 18 0.447 -13.678 -3.465 1.00 0.00 H new ATOM 0 HB3 MET A 18 0.846 -15.247 -4.136 1.00 0.00 H new ATOM 0 HG2 MET A 18 -2.048 -14.878 -3.905 1.00 0.00 H new ATOM 0 HG3 MET A 18 -1.306 -13.603 -4.853 1.00 0.00 H new ATOM 0 HE1 MET A 18 -1.715 -15.239 -8.160 1.00 0.00 H new ATOM 0 HE2 MET A 18 -2.732 -14.389 -6.973 1.00 0.00 H new ATOM 0 HE3 MET A 18 -1.087 -13.803 -7.317 1.00 0.00 H new ATOM 260 N THR A 19 1.735 -16.606 -1.470 1.00 0.00 N ATOM 261 CA THR A 19 2.587 -17.787 -1.331 1.00 0.00 C ATOM 262 C THR A 19 3.435 -17.711 -0.060 1.00 0.00 C ATOM 263 O THR A 19 3.261 -18.511 0.860 1.00 0.00 O ATOM 264 CB THR A 19 3.489 -17.941 -2.565 1.00 0.00 C ATOM 265 OG1 THR A 19 4.707 -18.581 -2.225 1.00 0.00 O ATOM 266 CG2 THR A 19 3.832 -16.625 -3.238 1.00 0.00 C ATOM 0 H THR A 19 2.091 -15.772 -1.003 1.00 0.00 H new ATOM 0 HA THR A 19 1.941 -18.661 -1.253 1.00 0.00 H new ATOM 0 HB THR A 19 2.908 -18.543 -3.264 1.00 0.00 H new ATOM 0 HG1 THR A 19 5.265 -18.670 -3.026 1.00 0.00 H new ATOM 0 HG21 THR A 19 4.471 -16.813 -4.101 1.00 0.00 H new ATOM 0 HG22 THR A 19 2.916 -16.134 -3.566 1.00 0.00 H new ATOM 0 HG23 THR A 19 4.356 -15.981 -2.532 1.00 0.00 H new ATOM 271 N GLY A 20 4.369 -16.764 -0.028 1.00 0.00 N ATOM 272 CA GLY A 20 5.213 -16.593 1.143 1.00 0.00 C ATOM 273 C GLY A 20 4.407 -16.262 2.383 1.00 0.00 C ATOM 274 O GLY A 20 4.184 -17.125 3.233 1.00 0.00 O ATOM 0 H GLY A 20 4.557 -16.113 -0.790 1.00 0.00 H new ATOM 0 HA2 GLY A 20 5.783 -17.506 1.315 1.00 0.00 H new ATOM 0 HA3 GLY A 20 5.934 -15.797 0.957 1.00 0.00 H new ATOM 278 N LYS A 21 3.957 -15.012 2.476 1.00 0.00 N ATOM 279 CA LYS A 21 3.146 -14.568 3.602 1.00 0.00 C ATOM 280 C LYS A 21 1.947 -15.486 3.803 1.00 0.00 C ATOM 281 O LYS A 21 1.851 -16.561 3.213 1.00 0.00 O ATOM 282 CB LYS A 21 2.645 -13.134 3.385 1.00 0.00 C ATOM 283 CG LYS A 21 3.202 -12.137 4.379 1.00 0.00 C ATOM 284 CD LYS A 21 2.135 -11.631 5.326 1.00 0.00 C ATOM 285 CE LYS A 21 2.706 -11.325 6.701 1.00 0.00 C ATOM 286 NZ LYS A 21 2.741 -9.864 6.977 1.00 0.00 N ATOM 0 H LYS A 21 4.143 -14.289 1.781 1.00 0.00 H new ATOM 0 HA LYS A 21 3.778 -14.599 4.490 1.00 0.00 H new ATOM 0 HB2 LYS A 21 2.910 -12.815 2.377 1.00 0.00 H new ATOM 0 HB3 LYS A 21 1.557 -13.126 3.447 1.00 0.00 H new ATOM 0 HG2 LYS A 21 4.004 -12.604 4.951 1.00 0.00 H new ATOM 0 HG3 LYS A 21 3.641 -11.296 3.843 1.00 0.00 H new ATOM 0 HD2 LYS A 21 1.678 -10.732 4.913 1.00 0.00 H new ATOM 0 HD3 LYS A 21 1.345 -12.377 5.417 1.00 0.00 H new ATOM 0 HE2 LYS A 21 2.106 -11.823 7.462 1.00 0.00 H new ATOM 0 HE3 LYS A 21 3.715 -11.732 6.774 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 3.089 -9.702 7.943 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 3.375 -9.397 6.297 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 1.783 -9.470 6.884 1.00 0.00 H new ATOM 300 N ARG A 22 1.012 -15.009 4.601 1.00 0.00 N ATOM 301 CA ARG A 22 -0.208 -15.732 4.888 1.00 0.00 C ATOM 302 C ARG A 22 -1.308 -14.768 5.289 1.00 0.00 C ATOM 303 O ARG A 22 -2.455 -14.915 4.869 1.00 0.00 O ATOM 304 CB ARG A 22 0.031 -16.729 6.016 1.00 0.00 C ATOM 305 CG ARG A 22 -1.213 -17.506 6.412 1.00 0.00 C ATOM 306 CD ARG A 22 -1.546 -18.583 5.394 1.00 0.00 C ATOM 307 NE ARG A 22 -2.164 -19.752 6.014 1.00 0.00 N ATOM 308 CZ ARG A 22 -3.445 -19.810 6.359 1.00 0.00 C ATOM 309 NH1 ARG A 22 -4.240 -18.771 6.145 1.00 0.00 N ATOM 310 NH2 ARG A 22 -3.933 -20.908 6.918 1.00 0.00 N ATOM 0 H ARG A 22 1.079 -14.105 5.070 1.00 0.00 H new ATOM 0 HA ARG A 22 -0.514 -16.268 3.990 1.00 0.00 H new ATOM 0 HB2 ARG A 22 0.807 -17.431 5.711 1.00 0.00 H new ATOM 0 HB3 ARG A 22 0.409 -16.195 6.888 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -1.062 -17.963 7.390 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -2.056 -16.821 6.507 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -2.220 -18.174 4.641 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -0.636 -18.886 4.877 1.00 0.00 H new ATOM 0 HE ARG A 22 -1.580 -20.569 6.192 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -3.868 -17.924 5.714 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -5.224 -18.818 6.411 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -3.324 -21.710 7.084 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -4.917 -20.951 7.183 1.00 0.00 H new ATOM 324 N VAL A 23 -0.952 -13.777 6.102 1.00 0.00 N ATOM 325 CA VAL A 23 -1.918 -12.797 6.559 1.00 0.00 C ATOM 326 C VAL A 23 -1.266 -11.453 6.842 1.00 0.00 C ATOM 327 O VAL A 23 -0.296 -11.362 7.596 1.00 0.00 O ATOM 328 CB VAL A 23 -2.655 -13.284 7.823 1.00 0.00 C ATOM 329 CG1 VAL A 23 -3.629 -12.228 8.333 1.00 0.00 C ATOM 330 CG2 VAL A 23 -3.376 -14.588 7.546 1.00 0.00 C ATOM 0 H VAL A 23 -0.005 -13.636 6.453 1.00 0.00 H new ATOM 0 HA VAL A 23 -2.639 -12.671 5.752 1.00 0.00 H new ATOM 0 HB VAL A 23 -1.912 -13.457 8.602 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -4.134 -12.599 9.225 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -3.083 -11.317 8.578 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -4.368 -12.011 7.561 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -3.891 -14.918 8.448 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -4.103 -14.439 6.747 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -2.654 -15.346 7.243 1.00 0.00 H new ATOM 334 N ALA A 24 -1.827 -10.410 6.250 1.00 0.00 N ATOM 335 CA ALA A 24 -1.331 -9.061 6.443 1.00 0.00 C ATOM 336 C ALA A 24 -2.382 -8.197 7.121 1.00 0.00 C ATOM 337 O ALA A 24 -3.576 -8.320 6.846 1.00 0.00 O ATOM 338 CB ALA A 24 -0.926 -8.457 5.113 1.00 0.00 C ATOM 0 H ALA A 24 -2.632 -10.476 5.628 1.00 0.00 H new ATOM 0 HA ALA A 24 -0.454 -9.103 7.089 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -0.555 -7.444 5.271 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -0.141 -9.064 4.661 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -1.790 -8.428 4.449 1.00 0.00 H new ATOM 344 N THR A 25 -1.934 -7.329 8.016 1.00 0.00 N ATOM 345 CA THR A 25 -2.833 -6.441 8.736 1.00 0.00 C ATOM 346 C THR A 25 -2.122 -5.138 9.074 1.00 0.00 C ATOM 347 O THR A 25 -1.162 -5.135 9.846 1.00 0.00 O ATOM 348 CB THR A 25 -3.342 -7.112 10.015 1.00 0.00 C ATOM 349 OG1 THR A 25 -3.682 -6.144 10.993 1.00 0.00 O ATOM 350 CG2 THR A 25 -2.339 -8.061 10.634 1.00 0.00 C ATOM 0 H THR A 25 -0.950 -7.221 8.261 1.00 0.00 H new ATOM 0 HA THR A 25 -3.689 -6.222 8.097 1.00 0.00 H new ATOM 0 HB THR A 25 -4.218 -7.685 9.709 1.00 0.00 H new ATOM 0 HG1 THR A 25 -4.006 -6.595 11.801 1.00 0.00 H new ATOM 0 HG21 THR A 25 -2.764 -8.501 11.536 1.00 0.00 H new ATOM 0 HG22 THR A 25 -2.099 -8.851 9.923 1.00 0.00 H new ATOM 0 HG23 THR A 25 -1.431 -7.515 10.890 1.00 0.00 H new ATOM 355 N VAL A 26 -2.581 -4.033 8.495 1.00 0.00 N ATOM 356 CA VAL A 26 -1.944 -2.745 8.746 1.00 0.00 C ATOM 357 C VAL A 26 -2.956 -1.669 9.115 1.00 0.00 C ATOM 358 O VAL A 26 -4.154 -1.806 8.857 1.00 0.00 O ATOM 359 CB VAL A 26 -1.112 -2.258 7.541 1.00 0.00 C ATOM 360 CG1 VAL A 26 0.344 -2.667 7.703 1.00 0.00 C ATOM 361 CG2 VAL A 26 -1.677 -2.783 6.229 1.00 0.00 C ATOM 0 H VAL A 26 -3.378 -4.002 7.859 1.00 0.00 H new ATOM 0 HA VAL A 26 -1.276 -2.911 9.591 1.00 0.00 H new ATOM 0 HB VAL A 26 -1.167 -1.170 7.511 1.00 0.00 H new ATOM 0 HG11 VAL A 26 0.918 -2.316 6.845 1.00 0.00 H new ATOM 0 HG12 VAL A 26 0.747 -2.225 8.614 1.00 0.00 H new ATOM 0 HG13 VAL A 26 0.412 -3.753 7.766 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -1.068 -2.422 5.400 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -1.667 -3.873 6.239 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -2.701 -2.431 6.107 1.00 0.00 H new ATOM 365 N GLN A 27 -2.452 -0.593 9.708 1.00 0.00 N ATOM 366 CA GLN A 27 -3.285 0.526 10.122 1.00 0.00 C ATOM 367 C GLN A 27 -2.869 1.802 9.398 1.00 0.00 C ATOM 368 O GLN A 27 -1.730 2.253 9.519 1.00 0.00 O ATOM 369 CB GLN A 27 -3.170 0.728 11.633 1.00 0.00 C ATOM 370 CG GLN A 27 -4.212 -0.037 12.432 1.00 0.00 C ATOM 371 CD GLN A 27 -3.603 -0.849 13.558 1.00 0.00 C ATOM 372 OE1 GLN A 27 -3.215 -2.002 13.368 1.00 0.00 O ATOM 373 NE2 GLN A 27 -3.514 -0.249 14.740 1.00 0.00 N ATOM 0 H GLN A 27 -1.460 -0.473 9.914 1.00 0.00 H new ATOM 0 HA GLN A 27 -4.320 0.301 9.864 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -2.177 0.418 11.958 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -3.262 1.791 11.857 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -4.935 0.666 12.846 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -4.760 -0.702 11.765 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -3.848 0.708 14.853 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -3.111 -0.745 15.535 1.00 0.00 H new ATOM 380 N LYS A 28 -3.794 2.369 8.635 1.00 0.00 N ATOM 381 CA LYS A 28 -3.521 3.582 7.875 1.00 0.00 C ATOM 382 C LYS A 28 -4.326 4.758 8.418 1.00 0.00 C ATOM 383 O LYS A 28 -5.015 4.636 9.432 1.00 0.00 O ATOM 384 CB LYS A 28 -3.861 3.356 6.402 1.00 0.00 C ATOM 385 CG LYS A 28 -2.883 2.449 5.669 1.00 0.00 C ATOM 386 CD LYS A 28 -2.996 1.003 6.134 1.00 0.00 C ATOM 387 CE LYS A 28 -4.434 0.512 6.109 1.00 0.00 C ATOM 388 NZ LYS A 28 -5.147 0.915 4.860 1.00 0.00 N ATOM 0 H LYS A 28 -4.742 2.008 8.526 1.00 0.00 H new ATOM 0 HA LYS A 28 -2.461 3.818 7.972 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -4.860 2.926 6.333 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -3.894 4.321 5.896 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -3.072 2.502 4.597 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -1.866 2.805 5.831 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -2.384 0.367 5.495 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -2.599 0.915 7.145 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -4.447 -0.574 6.198 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -4.967 0.909 6.973 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -5.914 0.240 4.665 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -5.546 1.868 4.980 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -4.478 0.918 4.064 1.00 0.00 H new ATOM 402 N ASP A 29 -4.246 5.895 7.733 1.00 0.00 N ATOM 403 CA ASP A 29 -4.975 7.090 8.145 1.00 0.00 C ATOM 404 C ASP A 29 -6.159 7.349 7.221 1.00 0.00 C ATOM 405 O ASP A 29 -6.610 8.487 7.078 1.00 0.00 O ATOM 406 CB ASP A 29 -4.044 8.303 8.154 1.00 0.00 C ATOM 407 CG ASP A 29 -4.694 9.526 8.772 1.00 0.00 C ATOM 408 OD1 ASP A 29 -5.018 9.480 9.977 1.00 0.00 O ATOM 409 OD2 ASP A 29 -4.879 10.529 8.050 1.00 0.00 O ATOM 0 H ASP A 29 -3.684 6.014 6.890 1.00 0.00 H new ATOM 0 HA ASP A 29 -5.354 6.925 9.154 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -3.138 8.058 8.708 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -3.741 8.533 7.132 1.00 0.00 H new ATOM 414 N GLY A 30 -6.657 6.290 6.591 1.00 0.00 N ATOM 415 CA GLY A 30 -7.785 6.423 5.687 1.00 0.00 C ATOM 416 C GLY A 30 -8.589 5.143 5.572 1.00 0.00 C ATOM 417 O GLY A 30 -9.815 5.160 5.678 1.00 0.00 O ATOM 0 H GLY A 30 -6.299 5.340 6.691 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -8.434 7.226 6.036 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -7.424 6.712 4.700 1.00 0.00 H new ATOM 421 N ARG A 31 -7.896 4.031 5.355 1.00 0.00 N ATOM 422 CA ARG A 31 -8.547 2.732 5.236 1.00 0.00 C ATOM 423 C ARG A 31 -7.823 1.688 6.072 1.00 0.00 C ATOM 424 O ARG A 31 -6.765 1.956 6.627 1.00 0.00 O ATOM 425 CB ARG A 31 -8.610 2.277 3.779 1.00 0.00 C ATOM 426 CG ARG A 31 -9.729 1.283 3.515 1.00 0.00 C ATOM 427 CD ARG A 31 -9.200 -0.130 3.326 1.00 0.00 C ATOM 428 NE ARG A 31 -9.717 -0.741 2.105 1.00 0.00 N ATOM 429 CZ ARG A 31 -9.808 -2.054 1.914 1.00 0.00 C ATOM 430 NH1 ARG A 31 -9.412 -2.896 2.857 1.00 0.00 N ATOM 431 NH2 ARG A 31 -10.293 -2.526 0.773 1.00 0.00 N ATOM 0 H ARG A 31 -6.881 4.003 5.258 1.00 0.00 H new ATOM 0 HA ARG A 31 -9.566 2.840 5.609 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -8.746 3.148 3.138 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -7.657 1.825 3.504 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -10.432 1.299 4.347 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -10.281 1.586 2.625 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -8.111 -0.109 3.289 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -9.478 -0.741 4.185 1.00 0.00 H new ATOM 0 HE ARG A 31 -10.027 -0.124 1.354 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -9.035 -2.538 3.735 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -9.484 -3.902 2.705 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -10.596 -1.882 0.042 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -10.363 -3.533 0.626 1.00 0.00 H new ATOM 445 N ARG A 32 -8.426 0.515 6.191 1.00 0.00 N ATOM 446 CA ARG A 32 -7.867 -0.574 6.979 1.00 0.00 C ATOM 447 C ARG A 32 -7.547 -1.778 6.099 1.00 0.00 C ATOM 448 O ARG A 32 -8.397 -2.229 5.332 1.00 0.00 O ATOM 449 CB ARG A 32 -8.874 -0.999 8.041 1.00 0.00 C ATOM 450 CG ARG A 32 -10.319 -0.860 7.592 1.00 0.00 C ATOM 451 CD ARG A 32 -11.262 -1.660 8.477 1.00 0.00 C ATOM 452 NE ARG A 32 -12.659 -1.481 8.089 1.00 0.00 N ATOM 453 CZ ARG A 32 -13.184 -1.986 6.978 1.00 0.00 C ATOM 454 NH1 ARG A 32 -12.431 -2.698 6.151 1.00 0.00 N ATOM 455 NH2 ARG A 32 -14.463 -1.782 6.694 1.00 0.00 N ATOM 0 H ARG A 32 -9.315 0.291 5.745 1.00 0.00 H new ATOM 0 HA ARG A 32 -6.946 -0.221 7.444 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -8.685 -2.037 8.316 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -8.720 -0.399 8.938 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -10.606 0.191 7.611 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -10.414 -1.198 6.560 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -11.003 -2.717 8.421 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -11.132 -1.354 9.515 1.00 0.00 H new ATOM 0 HE ARG A 32 -13.265 -0.938 8.705 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -11.447 -2.859 6.367 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -12.835 -3.085 5.298 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -15.046 -1.236 7.329 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -14.864 -2.171 5.840 1.00 0.00 H new ATOM 469 N VAL A 33 -6.331 -2.308 6.211 1.00 0.00 N ATOM 470 CA VAL A 33 -5.962 -3.481 5.424 1.00 0.00 C ATOM 471 C VAL A 33 -5.634 -4.678 6.298 1.00 0.00 C ATOM 472 O VAL A 33 -4.529 -4.789 6.817 1.00 0.00 O ATOM 473 CB VAL A 33 -4.770 -3.216 4.485 1.00 0.00 C ATOM 474 CG1 VAL A 33 -4.787 -4.194 3.320 1.00 0.00 C ATOM 475 CG2 VAL A 33 -4.788 -1.784 3.984 1.00 0.00 C ATOM 0 H VAL A 33 -5.598 -1.953 6.826 1.00 0.00 H new ATOM 0 HA VAL A 33 -6.842 -3.704 4.821 1.00 0.00 H new ATOM 0 HB VAL A 33 -3.848 -3.365 5.048 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -3.939 -3.994 2.665 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -4.720 -5.214 3.700 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -5.714 -4.076 2.759 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -3.937 -1.619 3.323 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -5.713 -1.601 3.438 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -4.726 -1.101 4.831 1.00 0.00 H new ATOM 479 N GLU A 34 -6.588 -5.594 6.400 1.00 0.00 N ATOM 480 CA GLU A 34 -6.391 -6.851 7.110 1.00 0.00 C ATOM 481 C GLU A 34 -6.815 -7.991 6.202 1.00 0.00 C ATOM 482 O GLU A 34 -7.998 -8.138 5.893 1.00 0.00 O ATOM 483 CB GLU A 34 -7.204 -6.878 8.405 1.00 0.00 C ATOM 484 CG GLU A 34 -6.726 -5.878 9.445 1.00 0.00 C ATOM 485 CD GLU A 34 -7.853 -5.027 9.995 1.00 0.00 C ATOM 486 OE1 GLU A 34 -8.667 -5.555 10.781 1.00 0.00 O ATOM 487 OE2 GLU A 34 -7.921 -3.831 9.639 1.00 0.00 O ATOM 0 H GLU A 34 -7.518 -5.487 5.994 1.00 0.00 H new ATOM 0 HA GLU A 34 -5.339 -6.956 7.375 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -8.249 -6.675 8.172 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -7.161 -7.881 8.830 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -6.246 -6.413 10.265 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -5.970 -5.231 9.001 1.00 0.00 H new ATOM 494 N PHE A 35 -5.848 -8.756 5.714 1.00 0.00 N ATOM 495 CA PHE A 35 -6.151 -9.794 4.744 1.00 0.00 C ATOM 496 C PHE A 35 -5.336 -11.058 4.954 1.00 0.00 C ATOM 497 O PHE A 35 -4.294 -11.044 5.609 1.00 0.00 O ATOM 498 CB PHE A 35 -5.901 -9.254 3.342 1.00 0.00 C ATOM 499 CG PHE A 35 -7.071 -8.478 2.813 1.00 0.00 C ATOM 500 CD1 PHE A 35 -7.392 -7.235 3.339 1.00 0.00 C ATOM 501 CD2 PHE A 35 -7.884 -9.020 1.838 1.00 0.00 C ATOM 502 CE1 PHE A 35 -8.489 -6.535 2.875 1.00 0.00 C ATOM 503 CE2 PHE A 35 -8.978 -8.323 1.362 1.00 0.00 C ATOM 504 CZ PHE A 35 -9.279 -7.077 1.879 1.00 0.00 C ATOM 0 H PHE A 35 -4.864 -8.679 5.970 1.00 0.00 H new ATOM 0 HA PHE A 35 -7.198 -10.067 4.876 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -5.019 -8.614 3.354 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -5.684 -10.084 2.669 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -6.778 -6.810 4.119 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -7.662 -10.000 1.443 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -8.729 -5.567 3.289 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -9.597 -8.751 0.587 1.00 0.00 H new ATOM 0 HZ PHE A 35 -10.130 -6.528 1.505 1.00 0.00 H new ATOM 514 N THR A 36 -5.811 -12.143 4.356 1.00 0.00 N ATOM 515 CA THR A 36 -5.116 -13.417 4.414 1.00 0.00 C ATOM 516 C THR A 36 -4.842 -13.930 3.010 1.00 0.00 C ATOM 517 O THR A 36 -4.890 -13.169 2.045 1.00 0.00 O ATOM 518 CB THR A 36 -5.918 -14.439 5.215 1.00 0.00 C ATOM 519 OG1 THR A 36 -6.927 -15.031 4.415 1.00 0.00 O ATOM 520 CG2 THR A 36 -6.579 -13.844 6.435 1.00 0.00 C ATOM 0 H THR A 36 -6.680 -12.163 3.823 1.00 0.00 H new ATOM 0 HA THR A 36 -4.163 -13.267 4.922 1.00 0.00 H new ATOM 0 HB THR A 36 -5.195 -15.187 5.541 1.00 0.00 H new ATOM 0 HG1 THR A 36 -7.427 -15.684 4.949 1.00 0.00 H new ATOM 0 HG21 THR A 36 -7.134 -14.620 6.963 1.00 0.00 H new ATOM 0 HG22 THR A 36 -5.818 -13.429 7.096 1.00 0.00 H new ATOM 0 HG23 THR A 36 -7.263 -13.053 6.129 1.00 0.00 H new ATOM 525 N ALA A 37 -4.552 -15.217 2.892 1.00 0.00 N ATOM 526 CA ALA A 37 -4.245 -15.803 1.597 1.00 0.00 C ATOM 527 C ALA A 37 -5.504 -16.302 0.890 1.00 0.00 C ATOM 528 O ALA A 37 -5.514 -17.386 0.310 1.00 0.00 O ATOM 529 CB ALA A 37 -3.243 -16.934 1.766 1.00 0.00 C ATOM 0 H ALA A 37 -4.523 -15.872 3.673 1.00 0.00 H new ATOM 0 HA ALA A 37 -3.807 -15.026 0.970 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -3.017 -17.369 0.792 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -2.327 -16.545 2.211 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -3.665 -17.700 2.416 1.00 0.00 H new ATOM 535 N THR A 38 -6.562 -15.497 0.933 1.00 0.00 N ATOM 536 CA THR A 38 -7.820 -15.843 0.283 1.00 0.00 C ATOM 537 C THR A 38 -8.321 -14.672 -0.558 1.00 0.00 C ATOM 538 O THR A 38 -8.544 -14.806 -1.760 1.00 0.00 O ATOM 539 CB THR A 38 -8.872 -16.226 1.327 1.00 0.00 C ATOM 540 OG1 THR A 38 -9.384 -15.072 1.969 1.00 0.00 O ATOM 541 CG2 THR A 38 -8.342 -17.153 2.398 1.00 0.00 C ATOM 0 H THR A 38 -6.572 -14.597 1.414 1.00 0.00 H new ATOM 0 HA THR A 38 -7.647 -16.698 -0.371 1.00 0.00 H new ATOM 0 HB THR A 38 -9.653 -16.748 0.773 1.00 0.00 H new ATOM 0 HG1 THR A 38 -10.056 -15.337 2.631 1.00 0.00 H new ATOM 0 HG21 THR A 38 -9.138 -17.385 3.105 1.00 0.00 H new ATOM 0 HG22 THR A 38 -7.986 -18.075 1.938 1.00 0.00 H new ATOM 0 HG23 THR A 38 -7.519 -16.669 2.924 1.00 0.00 H new ATOM 546 N SER A 39 -8.473 -13.521 0.087 1.00 0.00 N ATOM 547 CA SER A 39 -8.909 -12.307 -0.594 1.00 0.00 C ATOM 548 C SER A 39 -7.719 -11.445 -1.004 1.00 0.00 C ATOM 549 O SER A 39 -7.875 -10.469 -1.736 1.00 0.00 O ATOM 550 CB SER A 39 -9.835 -11.500 0.314 1.00 0.00 C ATOM 551 OG SER A 39 -10.345 -12.300 1.367 1.00 0.00 O ATOM 0 H SER A 39 -8.300 -13.403 1.085 1.00 0.00 H new ATOM 0 HA SER A 39 -9.446 -12.604 -1.495 1.00 0.00 H new ATOM 0 HB2 SER A 39 -9.292 -10.651 0.729 1.00 0.00 H new ATOM 0 HB3 SER A 39 -10.661 -11.095 -0.271 1.00 0.00 H new ATOM 0 HG SER A 39 -10.933 -11.759 1.934 1.00 0.00 H new ATOM 557 N VAL A 40 -6.525 -11.802 -0.524 1.00 0.00 N ATOM 558 CA VAL A 40 -5.322 -11.038 -0.824 1.00 0.00 C ATOM 559 C VAL A 40 -5.221 -10.720 -2.317 1.00 0.00 C ATOM 560 O VAL A 40 -4.577 -9.751 -2.697 1.00 0.00 O ATOM 561 CB VAL A 40 -4.047 -11.777 -0.341 1.00 0.00 C ATOM 562 CG1 VAL A 40 -4.126 -13.252 -0.677 1.00 0.00 C ATOM 563 CG2 VAL A 40 -2.777 -11.160 -0.921 1.00 0.00 C ATOM 0 H VAL A 40 -6.371 -12.615 0.073 1.00 0.00 H new ATOM 0 HA VAL A 40 -5.396 -10.096 -0.280 1.00 0.00 H new ATOM 0 HB VAL A 40 -3.997 -11.667 0.742 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -3.222 -13.753 -0.330 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -4.995 -13.691 -0.187 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -4.218 -13.375 -1.756 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -1.908 -11.708 -0.557 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -2.811 -11.214 -2.009 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -2.705 -10.117 -0.611 1.00 0.00 H new ATOM 567 N SER A 41 -5.827 -11.547 -3.162 1.00 0.00 N ATOM 568 CA SER A 41 -5.803 -11.291 -4.598 1.00 0.00 C ATOM 569 C SER A 41 -6.565 -10.006 -4.901 1.00 0.00 C ATOM 570 O SER A 41 -6.018 -9.056 -5.472 1.00 0.00 O ATOM 571 CB SER A 41 -6.425 -12.464 -5.361 1.00 0.00 C ATOM 572 OG SER A 41 -5.507 -13.536 -5.488 1.00 0.00 O ATOM 0 H SER A 41 -6.333 -12.388 -2.884 1.00 0.00 H new ATOM 0 HA SER A 41 -4.768 -11.180 -4.920 1.00 0.00 H new ATOM 0 HB2 SER A 41 -7.319 -12.807 -4.840 1.00 0.00 H new ATOM 0 HB3 SER A 41 -6.740 -12.132 -6.350 1.00 0.00 H new ATOM 0 HG SER A 41 -5.930 -14.272 -5.977 1.00 0.00 H new ATOM 578 N ASP A 42 -7.804 -9.949 -4.426 1.00 0.00 N ATOM 579 CA ASP A 42 -8.622 -8.758 -4.574 1.00 0.00 C ATOM 580 C ASP A 42 -7.944 -7.597 -3.873 1.00 0.00 C ATOM 581 O ASP A 42 -7.907 -6.465 -4.374 1.00 0.00 O ATOM 582 CB ASP A 42 -10.004 -8.996 -3.967 1.00 0.00 C ATOM 583 CG ASP A 42 -11.127 -8.624 -4.915 1.00 0.00 C ATOM 584 OD1 ASP A 42 -11.369 -7.413 -5.102 1.00 0.00 O ATOM 585 OD2 ASP A 42 -11.765 -9.543 -5.469 1.00 0.00 O ATOM 0 H ASP A 42 -8.262 -10.717 -3.935 1.00 0.00 H new ATOM 0 HA ASP A 42 -8.739 -8.527 -5.633 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -10.100 -10.046 -3.690 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -10.099 -8.414 -3.050 1.00 0.00 H new ATOM 590 N LEU A 43 -7.378 -7.900 -2.716 1.00 0.00 N ATOM 591 CA LEU A 43 -6.673 -6.913 -1.937 1.00 0.00 C ATOM 592 C LEU A 43 -5.450 -6.415 -2.688 1.00 0.00 C ATOM 593 O LEU A 43 -5.199 -5.213 -2.755 1.00 0.00 O ATOM 594 CB LEU A 43 -6.249 -7.516 -0.599 1.00 0.00 C ATOM 595 CG LEU A 43 -5.966 -6.521 0.535 1.00 0.00 C ATOM 596 CD1 LEU A 43 -4.878 -7.075 1.433 1.00 0.00 C ATOM 597 CD2 LEU A 43 -5.567 -5.152 0.000 1.00 0.00 C ATOM 0 H LEU A 43 -7.397 -8.831 -2.299 1.00 0.00 H new ATOM 0 HA LEU A 43 -7.339 -6.069 -1.759 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -7.031 -8.199 -0.268 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -5.352 -8.114 -0.762 1.00 0.00 H new ATOM 0 HG LEU A 43 -6.883 -6.389 1.109 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -4.676 -6.369 2.239 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -5.204 -8.025 1.856 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -3.970 -7.230 0.851 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -5.375 -4.477 0.834 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -4.665 -5.246 -0.605 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -6.375 -4.751 -0.613 1.00 0.00 H new ATOM 603 N LYS A 44 -4.704 -7.343 -3.284 1.00 0.00 N ATOM 604 CA LYS A 44 -3.502 -6.979 -4.017 1.00 0.00 C ATOM 605 C LYS A 44 -3.809 -5.892 -5.021 1.00 0.00 C ATOM 606 O LYS A 44 -2.996 -5.010 -5.247 1.00 0.00 O ATOM 607 CB LYS A 44 -2.876 -8.176 -4.724 1.00 0.00 C ATOM 608 CG LYS A 44 -1.368 -8.241 -4.544 1.00 0.00 C ATOM 609 CD LYS A 44 -1.007 -9.065 -3.328 1.00 0.00 C ATOM 610 CE LYS A 44 -1.165 -10.552 -3.604 1.00 0.00 C ATOM 611 NZ LYS A 44 -0.478 -10.960 -4.860 1.00 0.00 N ATOM 0 H LYS A 44 -4.911 -8.342 -3.272 1.00 0.00 H new ATOM 0 HA LYS A 44 -2.780 -6.610 -3.289 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -3.323 -9.093 -4.341 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -3.109 -8.127 -5.788 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -0.910 -8.675 -5.432 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -0.966 -7.233 -4.438 1.00 0.00 H new ATOM 0 HD2 LYS A 44 0.022 -8.854 -3.035 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -1.642 -8.779 -2.490 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -0.760 -11.121 -2.767 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -2.225 -10.798 -3.674 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -0.058 -11.903 -4.735 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -1.167 -10.988 -5.639 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 0.271 -10.274 -5.085 1.00 0.00 H new ATOM 625 N LYS A 45 -4.998 -5.939 -5.605 1.00 0.00 N ATOM 626 CA LYS A 45 -5.404 -4.880 -6.509 1.00 0.00 C ATOM 627 C LYS A 45 -5.458 -3.572 -5.733 1.00 0.00 C ATOM 628 O LYS A 45 -4.799 -2.595 -6.088 1.00 0.00 O ATOM 629 CB LYS A 45 -6.771 -5.187 -7.143 1.00 0.00 C ATOM 630 CG LYS A 45 -7.498 -3.973 -7.723 1.00 0.00 C ATOM 631 CD LYS A 45 -6.547 -2.975 -8.380 1.00 0.00 C ATOM 632 CE LYS A 45 -7.229 -2.220 -9.507 1.00 0.00 C ATOM 633 NZ LYS A 45 -6.777 -2.688 -10.847 1.00 0.00 N ATOM 0 H LYS A 45 -5.683 -6.683 -5.472 1.00 0.00 H new ATOM 0 HA LYS A 45 -4.679 -4.801 -7.319 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -6.631 -5.922 -7.936 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -7.409 -5.649 -6.390 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -8.229 -4.310 -8.458 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -8.051 -3.472 -6.929 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -6.186 -2.268 -7.633 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -5.675 -3.502 -8.768 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -8.309 -2.344 -9.425 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -7.022 -1.155 -9.407 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -7.267 -2.146 -11.587 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -5.751 -2.546 -10.936 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -6.997 -3.699 -10.954 1.00 0.00 H new ATOM 647 N TYR A 46 -6.209 -3.580 -4.638 1.00 0.00 N ATOM 648 CA TYR A 46 -6.333 -2.391 -3.805 1.00 0.00 C ATOM 649 C TYR A 46 -4.956 -1.953 -3.305 1.00 0.00 C ATOM 650 O TYR A 46 -4.579 -0.790 -3.438 1.00 0.00 O ATOM 651 CB TYR A 46 -7.296 -2.663 -2.633 1.00 0.00 C ATOM 652 CG TYR A 46 -7.083 -1.793 -1.404 1.00 0.00 C ATOM 653 CD1 TYR A 46 -6.675 -0.469 -1.517 1.00 0.00 C ATOM 654 CD2 TYR A 46 -7.286 -2.307 -0.129 1.00 0.00 C ATOM 655 CE1 TYR A 46 -6.468 0.315 -0.397 1.00 0.00 C ATOM 656 CE2 TYR A 46 -7.087 -1.529 0.995 1.00 0.00 C ATOM 657 CZ TYR A 46 -6.679 -0.220 0.857 1.00 0.00 C ATOM 658 OH TYR A 46 -6.481 0.558 1.974 1.00 0.00 O ATOM 0 H TYR A 46 -6.737 -4.389 -4.309 1.00 0.00 H new ATOM 0 HA TYR A 46 -6.749 -1.577 -4.399 1.00 0.00 H new ATOM 0 HB2 TYR A 46 -8.318 -2.524 -2.984 1.00 0.00 H new ATOM 0 HB3 TYR A 46 -7.199 -3.708 -2.340 1.00 0.00 H new ATOM 0 HD1 TYR A 46 -6.517 -0.045 -2.498 1.00 0.00 H new ATOM 0 HD2 TYR A 46 -7.605 -3.333 -0.015 1.00 0.00 H new ATOM 0 HE1 TYR A 46 -6.143 1.340 -0.503 1.00 0.00 H new ATOM 0 HE2 TYR A 46 -7.251 -1.945 1.978 1.00 0.00 H new ATOM 0 HH TYR A 46 -6.430 1.501 1.711 1.00 0.00 H new ATOM 668 N ILE A 47 -4.214 -2.892 -2.735 1.00 0.00 N ATOM 669 CA ILE A 47 -2.883 -2.601 -2.221 1.00 0.00 C ATOM 670 C ILE A 47 -1.946 -2.205 -3.368 1.00 0.00 C ATOM 671 O ILE A 47 -1.040 -1.391 -3.191 1.00 0.00 O ATOM 672 CB ILE A 47 -2.323 -3.788 -1.400 1.00 0.00 C ATOM 673 CG1 ILE A 47 -1.440 -3.266 -0.265 1.00 0.00 C ATOM 674 CG2 ILE A 47 -1.575 -4.794 -2.270 1.00 0.00 C ATOM 675 CD1 ILE A 47 -2.208 -2.899 0.987 1.00 0.00 C ATOM 0 H ILE A 47 -4.511 -3.861 -2.617 1.00 0.00 H new ATOM 0 HA ILE A 47 -2.953 -1.754 -1.538 1.00 0.00 H new ATOM 0 HB ILE A 47 -3.168 -4.326 -0.970 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -0.698 -4.025 -0.016 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -0.894 -2.390 -0.615 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -1.202 -5.607 -1.647 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -2.251 -5.196 -3.025 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -0.737 -4.299 -2.760 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -1.515 -2.537 1.746 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -2.931 -2.117 0.754 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -2.732 -3.778 1.363 1.00 0.00 H new ATOM 679 N ALA A 48 -2.182 -2.778 -4.546 1.00 0.00 N ATOM 680 CA ALA A 48 -1.386 -2.455 -5.722 1.00 0.00 C ATOM 681 C ALA A 48 -1.580 -0.991 -6.089 1.00 0.00 C ATOM 682 O ALA A 48 -0.641 -0.304 -6.488 1.00 0.00 O ATOM 683 CB ALA A 48 -1.754 -3.349 -6.896 1.00 0.00 C ATOM 0 H ALA A 48 -2.917 -3.466 -4.709 1.00 0.00 H new ATOM 0 HA ALA A 48 -0.336 -2.630 -5.486 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -1.144 -3.085 -7.760 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -1.575 -4.391 -6.630 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -2.807 -3.213 -7.141 1.00 0.00 H new ATOM 689 N GLU A 49 -2.811 -0.516 -5.957 1.00 0.00 N ATOM 690 CA GLU A 49 -3.083 0.894 -6.157 1.00 0.00 C ATOM 691 C GLU A 49 -2.288 1.675 -5.118 1.00 0.00 C ATOM 692 O GLU A 49 -1.762 2.760 -5.370 1.00 0.00 O ATOM 693 CB GLU A 49 -4.578 1.186 -6.014 1.00 0.00 C ATOM 694 CG GLU A 49 -4.955 2.609 -6.388 1.00 0.00 C ATOM 695 CD GLU A 49 -4.655 2.934 -7.838 1.00 0.00 C ATOM 696 OE1 GLU A 49 -5.066 2.149 -8.719 1.00 0.00 O ATOM 697 OE2 GLU A 49 -4.011 3.972 -8.093 1.00 0.00 O ATOM 0 H GLU A 49 -3.625 -1.081 -5.715 1.00 0.00 H new ATOM 0 HA GLU A 49 -2.788 1.191 -7.164 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -5.137 0.493 -6.643 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -4.880 0.997 -4.984 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -6.018 2.760 -6.199 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -4.415 3.304 -5.745 1.00 0.00 H new ATOM 704 N LEU A 50 -2.145 1.051 -3.960 1.00 0.00 N ATOM 705 CA LEU A 50 -1.400 1.613 -2.857 1.00 0.00 C ATOM 706 C LEU A 50 0.086 1.719 -3.170 1.00 0.00 C ATOM 707 O LEU A 50 0.655 2.811 -3.154 1.00 0.00 O ATOM 708 CB LEU A 50 -1.599 0.729 -1.637 1.00 0.00 C ATOM 709 CG LEU A 50 -1.666 1.474 -0.326 1.00 0.00 C ATOM 710 CD1 LEU A 50 -0.475 2.399 -0.198 1.00 0.00 C ATOM 711 CD2 LEU A 50 -2.964 2.245 -0.238 1.00 0.00 C ATOM 0 H LEU A 50 -2.547 0.135 -3.763 1.00 0.00 H new ATOM 0 HA LEU A 50 -1.769 2.622 -2.671 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -2.520 0.159 -1.764 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -0.782 0.009 -1.589 1.00 0.00 H new ATOM 0 HG LEU A 50 -1.635 0.761 0.498 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -0.530 2.934 0.750 1.00 0.00 H new ATOM 0 HD12 LEU A 50 0.445 1.815 -0.233 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -0.481 3.116 -1.019 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -3.006 2.780 0.711 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -3.020 2.959 -1.060 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -3.803 1.553 -0.301 1.00 0.00 H new ATOM 717 N GLU A 51 0.721 0.582 -3.438 1.00 0.00 N ATOM 718 CA GLU A 51 2.152 0.566 -3.711 1.00 0.00 C ATOM 719 C GLU A 51 2.511 1.590 -4.785 1.00 0.00 C ATOM 720 O GLU A 51 3.560 2.228 -4.711 1.00 0.00 O ATOM 721 CB GLU A 51 2.624 -0.830 -4.122 1.00 0.00 C ATOM 722 CG GLU A 51 1.799 -1.457 -5.226 1.00 0.00 C ATOM 723 CD GLU A 51 2.309 -1.102 -6.609 1.00 0.00 C ATOM 724 OE1 GLU A 51 3.380 -1.612 -6.997 1.00 0.00 O ATOM 725 OE2 GLU A 51 1.637 -0.311 -7.305 1.00 0.00 O ATOM 0 H GLU A 51 0.271 -0.333 -3.472 1.00 0.00 H new ATOM 0 HA GLU A 51 2.667 0.837 -2.789 1.00 0.00 H new ATOM 0 HB2 GLU A 51 3.663 -0.770 -4.447 1.00 0.00 H new ATOM 0 HB3 GLU A 51 2.600 -1.482 -3.249 1.00 0.00 H new ATOM 0 HG2 GLU A 51 1.805 -2.541 -5.108 1.00 0.00 H new ATOM 0 HG3 GLU A 51 0.763 -1.131 -5.130 1.00 0.00 H new ATOM 732 N VAL A 52 1.627 1.766 -5.767 1.00 0.00 N ATOM 733 CA VAL A 52 1.866 2.753 -6.812 1.00 0.00 C ATOM 734 C VAL A 52 1.829 4.148 -6.232 1.00 0.00 C ATOM 735 O VAL A 52 2.548 5.045 -6.674 1.00 0.00 O ATOM 736 CB VAL A 52 0.879 2.618 -7.997 1.00 0.00 C ATOM 737 CG1 VAL A 52 -0.510 3.139 -7.654 1.00 0.00 C ATOM 738 CG2 VAL A 52 1.430 3.326 -9.225 1.00 0.00 C ATOM 0 H VAL A 52 0.754 1.246 -5.858 1.00 0.00 H new ATOM 0 HA VAL A 52 2.860 2.562 -7.216 1.00 0.00 H new ATOM 0 HB VAL A 52 0.775 1.555 -8.215 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -1.166 3.023 -8.517 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -0.913 2.574 -6.813 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -0.447 4.194 -7.386 1.00 0.00 H new ATOM 0 HG21 VAL A 52 0.726 3.223 -10.051 1.00 0.00 H new ATOM 0 HG22 VAL A 52 1.575 4.383 -9.001 1.00 0.00 H new ATOM 0 HG23 VAL A 52 2.385 2.880 -9.504 1.00 0.00 H new ATOM 742 N GLN A 53 1.056 4.290 -5.180 1.00 0.00 N ATOM 743 CA GLN A 53 0.966 5.552 -4.473 1.00 0.00 C ATOM 744 C GLN A 53 2.266 5.803 -3.692 1.00 0.00 C ATOM 745 O GLN A 53 3.288 6.116 -4.299 1.00 0.00 O ATOM 746 CB GLN A 53 -0.272 5.564 -3.572 1.00 0.00 C ATOM 747 CG GLN A 53 -1.561 5.273 -4.323 1.00 0.00 C ATOM 748 CD GLN A 53 -2.431 6.502 -4.493 1.00 0.00 C ATOM 749 OE1 GLN A 53 -2.065 7.360 -5.439 1.00 0.00 O flip ATOM 750 NE2 GLN A 53 -3.422 6.680 -3.783 1.00 0.00 N flip ATOM 0 H GLN A 53 0.477 3.545 -4.792 1.00 0.00 H new ATOM 0 HA GLN A 53 0.850 6.370 -5.184 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -0.145 4.825 -2.781 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -0.352 6.538 -3.089 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -1.320 4.865 -5.305 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -2.123 4.507 -3.789 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -3.667 5.995 -3.068 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -3.998 7.512 -3.910 1.00 0.00 H new ATOM 757 N THR A 54 2.245 5.619 -2.367 1.00 0.00 N ATOM 758 CA THR A 54 3.439 5.780 -1.542 1.00 0.00 C ATOM 759 C THR A 54 4.087 7.141 -1.739 1.00 0.00 C ATOM 760 O THR A 54 3.825 7.832 -2.724 1.00 0.00 O ATOM 761 CB THR A 54 4.435 4.664 -1.841 1.00 0.00 C ATOM 762 OG1 THR A 54 4.902 4.734 -3.176 1.00 0.00 O ATOM 763 CG2 THR A 54 3.837 3.296 -1.629 1.00 0.00 C ATOM 0 H THR A 54 1.409 5.357 -1.845 1.00 0.00 H new ATOM 0 HA THR A 54 3.132 5.717 -0.498 1.00 0.00 H new ATOM 0 HB THR A 54 5.261 4.809 -1.145 1.00 0.00 H new ATOM 0 HG1 THR A 54 4.581 5.561 -3.592 1.00 0.00 H new ATOM 0 HG21 THR A 54 4.583 2.534 -1.854 1.00 0.00 H new ATOM 0 HG22 THR A 54 3.517 3.195 -0.592 1.00 0.00 H new ATOM 0 HG23 THR A 54 2.978 3.168 -2.288 1.00 0.00 H new ATOM 768 N GLY A 55 4.921 7.537 -0.783 1.00 0.00 N ATOM 769 CA GLY A 55 5.584 8.821 -0.869 1.00 0.00 C ATOM 770 C GLY A 55 4.609 9.953 -1.129 1.00 0.00 C ATOM 771 O GLY A 55 4.068 10.541 -0.194 1.00 0.00 O ATOM 0 H GLY A 55 5.148 6.991 0.048 1.00 0.00 H new ATOM 0 HA2 GLY A 55 6.122 9.013 0.059 1.00 0.00 H new ATOM 0 HA3 GLY A 55 6.326 8.792 -1.667 1.00 0.00 H new ATOM 775 N MET A 56 4.377 10.251 -2.402 1.00 0.00 N ATOM 776 CA MET A 56 3.440 11.300 -2.783 1.00 0.00 C ATOM 777 C MET A 56 3.831 12.635 -2.161 1.00 0.00 C ATOM 778 O MET A 56 3.387 12.976 -1.064 1.00 0.00 O ATOM 779 CB MET A 56 2.022 10.916 -2.357 1.00 0.00 C ATOM 780 CG MET A 56 0.941 11.489 -3.258 1.00 0.00 C ATOM 781 SD MET A 56 0.814 10.616 -4.832 1.00 0.00 S ATOM 782 CE MET A 56 0.740 8.916 -4.271 1.00 0.00 C ATOM 0 H MET A 56 4.825 9.780 -3.188 1.00 0.00 H new ATOM 0 HA MET A 56 3.471 11.408 -3.867 1.00 0.00 H new ATOM 0 HB2 MET A 56 1.936 9.829 -2.346 1.00 0.00 H new ATOM 0 HB3 MET A 56 1.853 11.259 -1.336 1.00 0.00 H new ATOM 0 HG2 MET A 56 -0.018 11.443 -2.743 1.00 0.00 H new ATOM 0 HG3 MET A 56 1.151 12.542 -3.447 1.00 0.00 H new ATOM 0 HE1 MET A 56 0.202 8.314 -5.003 1.00 0.00 H new ATOM 0 HE2 MET A 56 1.752 8.527 -4.155 1.00 0.00 H new ATOM 0 HE3 MET A 56 0.222 8.871 -3.313 1.00 0.00 H new ATOM 792 N THR A 57 4.662 13.392 -2.872 1.00 0.00 N ATOM 793 CA THR A 57 5.114 14.692 -2.391 1.00 0.00 C ATOM 794 C THR A 57 4.688 15.807 -3.337 1.00 0.00 C ATOM 795 O THR A 57 4.348 16.908 -2.905 1.00 0.00 O ATOM 796 CB THR A 57 6.636 14.696 -2.233 1.00 0.00 C ATOM 797 OG1 THR A 57 7.039 13.771 -1.237 1.00 0.00 O ATOM 798 CG2 THR A 57 7.193 16.050 -1.857 1.00 0.00 C ATOM 0 H THR A 57 5.036 13.127 -3.783 1.00 0.00 H new ATOM 0 HA THR A 57 4.651 14.872 -1.421 1.00 0.00 H new ATOM 0 HB THR A 57 7.030 14.419 -3.211 1.00 0.00 H new ATOM 0 HG1 THR A 57 8.015 13.787 -1.152 1.00 0.00 H new ATOM 0 HG21 THR A 57 8.277 15.984 -1.761 1.00 0.00 H new ATOM 0 HG22 THR A 57 6.941 16.775 -2.631 1.00 0.00 H new ATOM 0 HG23 THR A 57 6.763 16.369 -0.908 1.00 0.00 H new ATOM 803 N GLN A 58 4.715 15.513 -4.627 1.00 0.00 N ATOM 804 CA GLN A 58 4.334 16.485 -5.644 1.00 0.00 C ATOM 805 C GLN A 58 5.229 17.718 -5.582 1.00 0.00 C ATOM 806 O GLN A 58 5.765 18.150 -6.600 1.00 99.99 O ATOM 807 CB GLN A 58 2.871 16.894 -5.466 1.00 0.00 C ATOM 808 CG GLN A 58 1.954 15.735 -5.115 1.00 0.00 C ATOM 809 CD GLN A 58 1.635 14.864 -6.314 1.00 0.00 C ATOM 810 OE1 GLN A 58 2.510 14.190 -6.858 1.00 0.00 O ATOM 811 NE2 GLN A 58 0.375 14.873 -6.733 1.00 0.00 N ATOM 0 H GLN A 58 4.998 14.606 -4.998 1.00 0.00 H new ATOM 0 HA GLN A 58 4.458 16.017 -6.621 1.00 0.00 H new ATOM 0 HB2 GLN A 58 2.806 17.648 -4.682 1.00 0.00 H new ATOM 0 HB3 GLN A 58 2.518 17.360 -6.386 1.00 0.00 H new ATOM 0 HG2 GLN A 58 2.423 15.126 -4.342 1.00 0.00 H new ATOM 0 HG3 GLN A 58 1.026 16.124 -4.695 1.00 0.00 H new ATOM 0 HE21 GLN A 58 -0.318 15.447 -6.252 1.00 0.00 H new ATOM 0 HE22 GLN A 58 0.100 14.306 -7.535 1.00 0.00 H new TER 818 GLN A 58