USER MOD reduce.3.24.130724 H: found=0, std=0, add=465, rem=0, adj=16 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 : amide:sc= -0.0712 K(o=-5.5,f=-9) USER MOD Set 1.2: A 56 MET CE :methyl -154:sc= -5.43! (180deg=-6.09!) USER MOD Set 2.1: A 28 LYS NZ :NH3+ 162:sc= -5! (180deg=-6.32!) USER MOD Set 2.2: A 46 TYR OH : rot 180:sc= -0.37 USER MOD Set 3.1: A 36 THR OG1 : rot 180:sc= -0.625 USER MOD Set 3.2: A 38 THR OG1 : rot 180:sc= -0.466 USER MOD Set 3.3: A 39 SER OG : rot 180:sc=0.000634 USER MOD Set 4.1: A 18 MET CE :methyl 141:sc= -0.592 (180deg=0) USER MOD Set 4.2: A 41 SER OG : rot -170:sc= -0.574 USER MOD Single : A 1 MET CE :methyl 173:sc= 0 (180deg=-0.0292) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 HIS : no HD1:sc= -2.42! K(o=-2.4!,f=-0.66) USER MOD Single : A 19 THR OG1 : rot -63:sc= 1.23 USER MOD Single : A 21 LYS NZ :NH3+ 164:sc= 0.0586 (180deg=0.0232) USER MOD Single : A 25 THR OG1 : rot -179:sc= -2.24! USER MOD Single : A 27 GLN : amide:sc= -0.378 X(o=-0.38,f=-0.11) USER MOD Single : A 44 LYS NZ :NH3+ 139:sc= -1.2 (180deg=-3.07!) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 THR OG1 : rot -112:sc= 1.3 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) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 0.560 11.691 2.198 1.00 0.00 N ATOM 2 CA MET A 1 1.893 12.324 2.377 1.00 0.00 C ATOM 3 C MET A 1 2.932 11.301 2.825 1.00 0.00 C ATOM 4 O MET A 1 3.375 11.314 3.973 1.00 0.00 O ATOM 5 CB MET A 1 1.768 13.439 3.416 1.00 0.00 C ATOM 6 CG MET A 1 2.954 14.390 3.436 1.00 0.00 C ATOM 7 SD MET A 1 2.530 16.019 4.081 1.00 0.00 S ATOM 8 CE MET A 1 2.018 15.603 5.746 1.00 0.00 C ATOM 0 H1 MET A 1 -0.127 12.409 1.893 1.00 0.00 H new ATOM 0 H2 MET A 1 0.624 10.945 1.476 1.00 0.00 H new ATOM 0 H3 MET A 1 0.249 11.275 3.099 1.00 0.00 H new ATOM 0 HA MET A 1 2.225 12.735 1.424 1.00 0.00 H new ATOM 0 HB2 MET A 1 0.860 14.008 3.218 1.00 0.00 H new ATOM 0 HB3 MET A 1 1.655 12.992 4.404 1.00 0.00 H new ATOM 0 HG2 MET A 1 3.750 13.959 4.044 1.00 0.00 H new ATOM 0 HG3 MET A 1 3.347 14.495 2.425 1.00 0.00 H new ATOM 0 HE1 MET A 1 1.844 16.518 6.312 1.00 0.00 H new ATOM 0 HE2 MET A 1 1.099 15.019 5.709 1.00 0.00 H new ATOM 0 HE3 MET A 1 2.800 15.019 6.232 1.00 0.00 H new ATOM 20 N THR A 2 3.314 10.414 1.913 1.00 0.00 N ATOM 21 CA THR A 2 4.299 9.384 2.218 1.00 0.00 C ATOM 22 C THR A 2 3.764 8.414 3.266 1.00 0.00 C ATOM 23 O THR A 2 4.517 7.901 4.093 1.00 0.00 O ATOM 24 CB THR A 2 5.598 10.021 2.714 1.00 0.00 C ATOM 25 OG1 THR A 2 6.071 10.980 1.786 1.00 0.00 O ATOM 26 CG2 THR A 2 6.708 9.019 2.946 1.00 0.00 C ATOM 0 H THR A 2 2.957 10.388 0.958 1.00 0.00 H new ATOM 0 HA THR A 2 4.501 8.828 1.302 1.00 0.00 H new ATOM 0 HB THR A 2 5.346 10.484 3.668 1.00 0.00 H new ATOM 0 HG1 THR A 2 6.902 11.378 2.121 1.00 0.00 H new ATOM 0 HG21 THR A 2 7.600 9.539 3.297 1.00 0.00 H new ATOM 0 HG22 THR A 2 6.392 8.293 3.696 1.00 0.00 H new ATOM 0 HG23 THR A 2 6.933 8.502 2.013 1.00 0.00 H new ATOM 31 N ARG A 3 2.459 8.170 3.227 1.00 0.00 N ATOM 32 CA ARG A 3 1.821 7.266 4.176 1.00 0.00 C ATOM 33 C ARG A 3 1.418 5.959 3.499 1.00 0.00 C ATOM 34 O ARG A 3 1.280 4.927 4.156 1.00 0.00 O ATOM 35 CB ARG A 3 0.593 7.932 4.799 1.00 0.00 C ATOM 36 CG ARG A 3 0.933 8.952 5.874 1.00 0.00 C ATOM 37 CD ARG A 3 1.497 8.291 7.121 1.00 0.00 C ATOM 38 NE ARG A 3 0.442 7.826 8.021 1.00 0.00 N ATOM 39 CZ ARG A 3 -0.120 6.620 7.958 1.00 0.00 C ATOM 40 NH1 ARG A 3 0.265 5.742 7.041 1.00 0.00 N ATOM 41 NH2 ARG A 3 -1.072 6.290 8.821 1.00 0.00 N ATOM 0 H ARG A 3 1.822 8.586 2.548 1.00 0.00 H new ATOM 0 HA ARG A 3 2.541 7.038 4.962 1.00 0.00 H new ATOM 0 HB2 ARG A 3 0.018 8.423 4.013 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -0.048 7.163 5.230 1.00 0.00 H new ATOM 0 HG2 ARG A 3 1.657 9.666 5.482 1.00 0.00 H new ATOM 0 HG3 ARG A 3 0.038 9.517 6.135 1.00 0.00 H new ATOM 0 HD2 ARG A 3 2.124 7.448 6.832 1.00 0.00 H new ATOM 0 HD3 ARG A 3 2.137 8.998 7.648 1.00 0.00 H new ATOM 0 HE ARG A 3 0.115 8.467 8.744 1.00 0.00 H new ATOM 0 HH11 ARG A 3 0.998 5.988 6.376 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -0.172 4.821 7.001 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -1.372 6.959 9.530 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -1.504 5.367 8.775 1.00 0.00 H new ATOM 55 N GLN A 4 1.232 6.009 2.184 1.00 0.00 N ATOM 56 CA GLN A 4 0.842 4.828 1.423 1.00 0.00 C ATOM 57 C GLN A 4 1.983 3.816 1.328 1.00 0.00 C ATOM 58 O GLN A 4 1.771 2.664 0.951 1.00 0.00 O ATOM 59 CB GLN A 4 0.370 5.221 0.022 1.00 0.00 C ATOM 60 CG GLN A 4 -1.137 5.144 -0.135 1.00 0.00 C ATOM 61 CD GLN A 4 -1.833 6.428 0.277 1.00 0.00 C ATOM 62 OE1 GLN A 4 -1.945 7.366 -0.513 1.00 0.00 O ATOM 63 NE2 GLN A 4 -2.304 6.475 1.517 1.00 0.00 N ATOM 0 H GLN A 4 1.345 6.854 1.624 1.00 0.00 H new ATOM 0 HA GLN A 4 0.017 4.355 1.956 1.00 0.00 H new ATOM 0 HB2 GLN A 4 0.702 6.236 -0.197 1.00 0.00 H new ATOM 0 HB3 GLN A 4 0.841 4.567 -0.712 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -1.379 4.921 -1.174 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -1.519 4.319 0.466 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -2.188 5.673 2.137 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -2.782 7.313 1.850 1.00 0.00 H new ATOM 70 N GLU A 5 3.196 4.254 1.650 1.00 0.00 N ATOM 71 CA GLU A 5 4.364 3.388 1.584 1.00 0.00 C ATOM 72 C GLU A 5 4.328 2.308 2.655 1.00 0.00 C ATOM 73 O GLU A 5 4.679 1.155 2.404 1.00 0.00 O ATOM 74 CB GLU A 5 5.632 4.215 1.770 1.00 0.00 C ATOM 75 CG GLU A 5 6.813 3.715 0.957 1.00 0.00 C ATOM 76 CD GLU A 5 7.277 4.719 -0.079 1.00 0.00 C ATOM 77 OE1 GLU A 5 7.213 5.935 0.203 1.00 0.00 O ATOM 78 OE2 GLU A 5 7.706 4.291 -1.171 1.00 0.00 O ATOM 0 H GLU A 5 3.394 5.205 1.960 1.00 0.00 H new ATOM 0 HA GLU A 5 4.358 2.908 0.605 1.00 0.00 H new ATOM 0 HB2 GLU A 5 5.424 5.249 1.494 1.00 0.00 H new ATOM 0 HB3 GLU A 5 5.903 4.215 2.826 1.00 0.00 H new ATOM 0 HG2 GLU A 5 7.640 3.484 1.629 1.00 0.00 H new ATOM 0 HG3 GLU A 5 6.538 2.785 0.459 1.00 0.00 H new ATOM 85 N GLU A 6 3.946 2.702 3.861 1.00 0.00 N ATOM 86 CA GLU A 6 3.931 1.784 4.995 1.00 0.00 C ATOM 87 C GLU A 6 3.140 0.524 4.675 1.00 0.00 C ATOM 88 O GLU A 6 3.662 -0.590 4.760 1.00 0.00 O ATOM 89 CB GLU A 6 3.339 2.471 6.225 1.00 0.00 C ATOM 90 CG GLU A 6 4.066 3.748 6.617 1.00 0.00 C ATOM 91 CD GLU A 6 5.067 3.528 7.734 1.00 0.00 C ATOM 92 OE1 GLU A 6 6.215 3.140 7.435 1.00 0.00 O ATOM 93 OE2 GLU A 6 4.703 3.748 8.909 1.00 0.00 O ATOM 0 H GLU A 6 3.642 3.650 4.081 1.00 0.00 H new ATOM 0 HA GLU A 6 4.961 1.496 5.205 1.00 0.00 H new ATOM 0 HB2 GLU A 6 2.292 2.703 6.032 1.00 0.00 H new ATOM 0 HB3 GLU A 6 3.362 1.777 7.065 1.00 0.00 H new ATOM 0 HG2 GLU A 6 4.582 4.150 5.745 1.00 0.00 H new ATOM 0 HG3 GLU A 6 3.337 4.496 6.929 1.00 0.00 H new ATOM 100 N LEU A 7 1.898 0.698 4.254 1.00 0.00 N ATOM 101 CA LEU A 7 1.075 -0.439 3.887 1.00 0.00 C ATOM 102 C LEU A 7 1.540 -1.001 2.553 1.00 0.00 C ATOM 103 O LEU A 7 1.426 -2.200 2.303 1.00 0.00 O ATOM 104 CB LEU A 7 -0.406 -0.089 3.880 1.00 0.00 C ATOM 105 CG LEU A 7 -0.885 0.785 2.737 1.00 0.00 C ATOM 106 CD1 LEU A 7 -2.395 0.649 2.598 1.00 0.00 C ATOM 107 CD2 LEU A 7 -0.501 2.236 2.979 1.00 0.00 C ATOM 0 H LEU A 7 1.443 1.606 4.159 1.00 0.00 H new ATOM 0 HA LEU A 7 1.195 -1.214 4.644 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -0.977 -1.017 3.863 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -0.643 0.414 4.818 1.00 0.00 H new ATOM 0 HG LEU A 7 -0.408 0.460 1.812 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -2.743 1.276 1.777 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -2.649 -0.391 2.393 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -2.876 0.964 3.524 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -0.853 2.849 2.149 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -0.958 2.584 3.906 1.00 0.00 H new ATOM 0 HD23 LEU A 7 0.583 2.317 3.056 1.00 0.00 H new ATOM 113 N ALA A 8 2.102 -0.139 1.710 1.00 0.00 N ATOM 114 CA ALA A 8 2.710 -0.597 0.469 1.00 0.00 C ATOM 115 C ALA A 8 3.773 -1.641 0.792 1.00 0.00 C ATOM 116 O ALA A 8 4.040 -2.552 0.009 1.00 0.00 O ATOM 117 CB ALA A 8 3.307 0.558 -0.302 1.00 0.00 C ATOM 0 H ALA A 8 2.148 0.868 1.862 1.00 0.00 H new ATOM 0 HA ALA A 8 1.942 -1.045 -0.162 1.00 0.00 H new ATOM 0 HB1 ALA A 8 3.754 0.187 -1.224 1.00 0.00 H new ATOM 0 HB2 ALA A 8 2.525 1.278 -0.542 1.00 0.00 H new ATOM 0 HB3 ALA A 8 4.073 1.042 0.304 1.00 0.00 H new ATOM 123 N ALA A 9 4.383 -1.500 1.962 1.00 0.00 N ATOM 124 CA ALA A 9 5.308 -2.501 2.443 1.00 0.00 C ATOM 125 C ALA A 9 4.500 -3.731 2.797 1.00 0.00 C ATOM 126 O ALA A 9 4.869 -4.861 2.471 1.00 0.00 O ATOM 127 CB ALA A 9 6.102 -1.983 3.632 1.00 0.00 C ATOM 0 H ALA A 9 4.251 -0.705 2.587 1.00 0.00 H new ATOM 0 HA ALA A 9 6.041 -2.749 1.675 1.00 0.00 H new ATOM 0 HB1 ALA A 9 6.790 -2.756 3.974 1.00 0.00 H new ATOM 0 HB2 ALA A 9 6.667 -1.099 3.335 1.00 0.00 H new ATOM 0 HB3 ALA A 9 5.419 -1.722 4.440 1.00 0.00 H new ATOM 133 N ALA A 10 3.320 -3.479 3.353 1.00 0.00 N ATOM 134 CA ALA A 10 2.369 -4.535 3.618 1.00 0.00 C ATOM 135 C ALA A 10 2.025 -5.234 2.307 1.00 0.00 C ATOM 136 O ALA A 10 1.951 -6.462 2.253 1.00 0.00 O ATOM 137 CB ALA A 10 1.124 -3.976 4.281 1.00 0.00 C ATOM 0 H ALA A 10 3.005 -2.548 3.627 1.00 0.00 H new ATOM 0 HA ALA A 10 2.808 -5.260 4.304 1.00 0.00 H new ATOM 0 HB1 ALA A 10 0.419 -4.785 4.473 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.396 -3.500 5.223 1.00 0.00 H new ATOM 0 HB3 ALA A 10 0.661 -3.240 3.624 1.00 0.00 H new ATOM 143 N ARG A 11 1.887 -4.450 1.224 1.00 0.00 N ATOM 144 CA ARG A 11 1.659 -5.021 -0.095 1.00 0.00 C ATOM 145 C ARG A 11 2.750 -6.053 -0.373 1.00 0.00 C ATOM 146 O ARG A 11 2.485 -7.135 -0.897 1.00 0.00 O ATOM 147 CB ARG A 11 1.645 -3.909 -1.167 1.00 0.00 C ATOM 148 CG ARG A 11 2.258 -4.289 -2.507 1.00 0.00 C ATOM 149 CD ARG A 11 1.699 -5.602 -3.032 1.00 0.00 C ATOM 150 NE ARG A 11 1.142 -5.469 -4.374 1.00 0.00 N ATOM 151 CZ ARG A 11 1.873 -5.185 -5.448 1.00 0.00 C ATOM 152 NH1 ARG A 11 3.181 -5.001 -5.331 1.00 0.00 N ATOM 153 NH2 ARG A 11 1.298 -5.083 -6.638 1.00 0.00 N ATOM 0 H ARG A 11 1.930 -3.431 1.245 1.00 0.00 H new ATOM 0 HA ARG A 11 0.687 -5.513 -0.129 1.00 0.00 H new ATOM 0 HB2 ARG A 11 0.613 -3.600 -1.333 1.00 0.00 H new ATOM 0 HB3 ARG A 11 2.178 -3.043 -0.775 1.00 0.00 H new ATOM 0 HG2 ARG A 11 2.067 -3.497 -3.231 1.00 0.00 H new ATOM 0 HG3 ARG A 11 3.340 -4.371 -2.402 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.489 -6.353 -3.042 1.00 0.00 H new ATOM 0 HD3 ARG A 11 0.925 -5.962 -2.354 1.00 0.00 H new ATOM 0 HE ARG A 11 0.138 -5.601 -4.495 1.00 0.00 H new ATOM 0 HH11 ARG A 11 3.627 -5.077 -4.417 1.00 0.00 H new ATOM 0 HH12 ARG A 11 3.741 -4.783 -6.155 1.00 0.00 H new ATOM 0 HH21 ARG A 11 0.292 -5.222 -6.732 1.00 0.00 H new ATOM 0 HH22 ARG A 11 1.862 -4.865 -7.460 1.00 0.00 H new ATOM 167 N ALA A 12 3.973 -5.707 0.014 1.00 0.00 N ATOM 168 CA ALA A 12 5.105 -6.602 -0.152 1.00 0.00 C ATOM 169 C ALA A 12 4.783 -7.953 0.466 1.00 0.00 C ATOM 170 O ALA A 12 4.945 -8.999 -0.165 1.00 0.00 O ATOM 171 CB ALA A 12 6.344 -5.994 0.486 1.00 0.00 C ATOM 0 H ALA A 12 4.203 -4.811 0.445 1.00 0.00 H new ATOM 0 HA ALA A 12 5.304 -6.746 -1.214 1.00 0.00 H new ATOM 0 HB1 ALA A 12 7.189 -6.671 0.358 1.00 0.00 H new ATOM 0 HB2 ALA A 12 6.568 -5.040 0.009 1.00 0.00 H new ATOM 0 HB3 ALA A 12 6.165 -5.835 1.549 1.00 0.00 H new ATOM 177 N ALA A 13 4.252 -7.915 1.683 1.00 0.00 N ATOM 178 CA ALA A 13 3.816 -9.128 2.350 1.00 0.00 C ATOM 179 C ALA A 13 2.665 -9.742 1.583 1.00 0.00 C ATOM 180 O ALA A 13 2.698 -10.918 1.243 1.00 0.00 O ATOM 181 CB ALA A 13 3.388 -8.847 3.780 1.00 0.00 C ATOM 0 H ALA A 13 4.115 -7.060 2.222 1.00 0.00 H new ATOM 0 HA ALA A 13 4.655 -9.823 2.378 1.00 0.00 H new ATOM 0 HB1 ALA A 13 3.067 -9.775 4.253 1.00 0.00 H new ATOM 0 HB2 ALA A 13 4.227 -8.428 4.335 1.00 0.00 H new ATOM 0 HB3 ALA A 13 2.562 -8.136 3.779 1.00 0.00 H new ATOM 187 N LEU A 14 1.666 -8.920 1.276 1.00 0.00 N ATOM 188 CA LEU A 14 0.491 -9.382 0.557 1.00 0.00 C ATOM 189 C LEU A 14 0.871 -10.146 -0.695 1.00 0.00 C ATOM 190 O LEU A 14 0.414 -11.270 -0.915 1.00 0.00 O ATOM 191 CB LEU A 14 -0.405 -8.214 0.190 1.00 0.00 C ATOM 192 CG LEU A 14 -1.543 -7.938 1.165 1.00 0.00 C ATOM 193 CD1 LEU A 14 -2.272 -9.225 1.545 1.00 0.00 C ATOM 194 CD2 LEU A 14 -1.032 -7.217 2.401 1.00 0.00 C ATOM 0 H LEU A 14 1.650 -7.929 1.516 1.00 0.00 H new ATOM 0 HA LEU A 14 -0.051 -10.057 1.220 1.00 0.00 H new ATOM 0 HB2 LEU A 14 0.209 -7.317 0.110 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.830 -8.399 -0.797 1.00 0.00 H new ATOM 0 HG LEU A 14 -2.260 -7.287 0.665 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -3.078 -8.994 2.242 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -2.687 -9.686 0.649 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -1.571 -9.914 2.016 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -1.862 -7.031 3.083 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.285 -7.834 2.899 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.582 -6.268 2.109 1.00 0.00 H new ATOM 200 N HIS A 15 1.756 -9.568 -1.501 1.00 0.00 N ATOM 201 CA HIS A 15 2.225 -10.257 -2.695 1.00 0.00 C ATOM 202 C HIS A 15 2.765 -11.611 -2.272 1.00 0.00 C ATOM 203 O HIS A 15 2.566 -12.621 -2.945 1.00 0.00 O ATOM 204 CB HIS A 15 3.313 -9.439 -3.394 1.00 0.00 C ATOM 205 CG HIS A 15 3.890 -10.114 -4.599 1.00 0.00 C ATOM 206 ND1 HIS A 15 4.027 -9.488 -5.820 1.00 0.00 N ATOM 207 CD2 HIS A 15 4.367 -11.372 -4.766 1.00 0.00 C ATOM 208 CE1 HIS A 15 4.563 -10.330 -6.687 1.00 0.00 C ATOM 209 NE2 HIS A 15 4.778 -11.478 -6.072 1.00 0.00 N ATOM 0 H HIS A 15 2.156 -8.641 -1.353 1.00 0.00 H new ATOM 0 HA HIS A 15 1.405 -10.384 -3.402 1.00 0.00 H new ATOM 0 HB2 HIS A 15 2.897 -8.476 -3.692 1.00 0.00 H new ATOM 0 HB3 HIS A 15 4.114 -9.234 -2.684 1.00 0.00 H new ATOM 0 HD2 HIS A 15 4.415 -12.145 -4.014 1.00 0.00 H new ATOM 0 HE1 HIS A 15 4.787 -10.115 -7.722 1.00 0.00 H new ATOM 0 HE2 HIS A 15 5.184 -12.311 -6.499 1.00 0.00 H new ATOM 218 N ASP A 16 3.372 -11.619 -1.092 1.00 0.00 N ATOM 219 CA ASP A 16 3.851 -12.840 -0.484 1.00 0.00 C ATOM 220 C ASP A 16 2.681 -13.678 0.060 1.00 0.00 C ATOM 221 O ASP A 16 2.717 -14.900 -0.005 1.00 0.00 O ATOM 222 CB ASP A 16 4.859 -12.519 0.622 1.00 0.00 C ATOM 223 CG ASP A 16 6.044 -13.465 0.615 1.00 0.00 C ATOM 224 OD1 ASP A 16 6.629 -13.677 -0.467 1.00 0.00 O ATOM 225 OD2 ASP A 16 6.387 -13.994 1.694 1.00 0.00 O ATOM 0 H ASP A 16 3.542 -10.780 -0.537 1.00 0.00 H new ATOM 0 HA ASP A 16 4.355 -13.433 -1.247 1.00 0.00 H new ATOM 0 HB2 ASP A 16 5.214 -11.495 0.501 1.00 0.00 H new ATOM 0 HB3 ASP A 16 4.361 -12.571 1.590 1.00 0.00 H new ATOM 230 N LEU A 17 1.628 -13.025 0.572 1.00 0.00 N ATOM 231 CA LEU A 17 0.485 -13.750 1.142 1.00 0.00 C ATOM 232 C LEU A 17 0.024 -14.817 0.162 1.00 0.00 C ATOM 233 O LEU A 17 -0.383 -15.912 0.547 1.00 0.00 O ATOM 234 CB LEU A 17 -0.674 -12.791 1.440 1.00 0.00 C ATOM 235 CG LEU A 17 -0.921 -12.505 2.920 1.00 0.00 C ATOM 236 CD1 LEU A 17 -0.112 -11.309 3.392 1.00 0.00 C ATOM 237 CD2 LEU A 17 -2.399 -12.266 3.180 1.00 0.00 C ATOM 0 H LEU A 17 1.544 -12.009 0.603 1.00 0.00 H new ATOM 0 HA LEU A 17 0.798 -14.215 2.077 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -0.482 -11.846 0.932 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.586 -13.205 1.010 1.00 0.00 H new ATOM 0 HG LEU A 17 -0.599 -13.381 3.483 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -0.309 -11.131 4.449 1.00 0.00 H new ATOM 0 HD12 LEU A 17 0.950 -11.509 3.250 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -0.395 -10.428 2.816 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -2.554 -12.064 4.240 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -2.738 -11.411 2.594 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -2.967 -13.151 2.892 1.00 0.00 H new ATOM 243 N MET A 18 0.141 -14.484 -1.114 1.00 0.00 N ATOM 244 CA MET A 18 -0.214 -15.401 -2.190 1.00 0.00 C ATOM 245 C MET A 18 0.820 -16.521 -2.316 1.00 0.00 C ATOM 246 O MET A 18 0.477 -17.662 -2.626 1.00 0.00 O ATOM 247 CB MET A 18 -0.320 -14.642 -3.513 1.00 0.00 C ATOM 248 CG MET A 18 -1.735 -14.573 -4.064 1.00 0.00 C ATOM 249 SD MET A 18 -1.780 -14.533 -5.865 1.00 0.00 S ATOM 250 CE MET A 18 -3.355 -15.324 -6.183 1.00 0.00 C ATOM 0 H MET A 18 0.482 -13.577 -1.433 1.00 0.00 H new ATOM 0 HA MET A 18 -1.179 -15.848 -1.952 1.00 0.00 H new ATOM 0 HB2 MET A 18 0.056 -13.629 -3.372 1.00 0.00 H new ATOM 0 HB3 MET A 18 0.325 -15.121 -4.250 1.00 0.00 H new ATOM 0 HG2 MET A 18 -2.301 -15.435 -3.710 1.00 0.00 H new ATOM 0 HG3 MET A 18 -2.230 -13.684 -3.673 1.00 0.00 H new ATOM 0 HE1 MET A 18 -3.853 -14.823 -7.013 1.00 0.00 H new ATOM 0 HE2 MET A 18 -3.191 -16.371 -6.437 1.00 0.00 H new ATOM 0 HE3 MET A 18 -3.981 -15.260 -5.293 1.00 0.00 H new ATOM 260 N THR A 19 2.086 -16.183 -2.085 1.00 0.00 N ATOM 261 CA THR A 19 3.175 -17.152 -2.191 1.00 0.00 C ATOM 262 C THR A 19 4.270 -16.865 -1.165 1.00 0.00 C ATOM 263 O THR A 19 5.393 -16.507 -1.520 1.00 0.00 O ATOM 264 CB THR A 19 3.760 -17.123 -3.606 1.00 0.00 C ATOM 265 OG1 THR A 19 5.067 -17.668 -3.620 1.00 0.00 O ATOM 266 CG2 THR A 19 3.833 -15.728 -4.189 1.00 0.00 C ATOM 0 H THR A 19 2.384 -15.243 -1.823 1.00 0.00 H new ATOM 0 HA THR A 19 2.772 -18.144 -1.986 1.00 0.00 H new ATOM 0 HB THR A 19 3.081 -17.720 -4.215 1.00 0.00 H new ATOM 0 HG1 THR A 19 5.657 -17.117 -3.064 1.00 0.00 H new ATOM 0 HG21 THR A 19 4.256 -15.775 -5.192 1.00 0.00 H new ATOM 0 HG22 THR A 19 2.831 -15.301 -4.237 1.00 0.00 H new ATOM 0 HG23 THR A 19 4.464 -15.102 -3.558 1.00 0.00 H new ATOM 271 N GLY A 20 3.936 -17.049 0.107 1.00 0.00 N ATOM 272 CA GLY A 20 4.880 -16.781 1.181 1.00 0.00 C ATOM 273 C GLY A 20 4.168 -16.408 2.465 1.00 0.00 C ATOM 274 O GLY A 20 3.963 -17.255 3.335 1.00 0.00 O ATOM 0 H GLY A 20 3.023 -17.381 0.417 1.00 0.00 H new ATOM 0 HA2 GLY A 20 5.500 -17.661 1.350 1.00 0.00 H new ATOM 0 HA3 GLY A 20 5.548 -15.972 0.886 1.00 0.00 H new ATOM 278 N LYS A 21 3.755 -15.145 2.561 1.00 0.00 N ATOM 279 CA LYS A 21 3.000 -14.662 3.707 1.00 0.00 C ATOM 280 C LYS A 21 1.782 -15.548 3.951 1.00 0.00 C ATOM 281 O LYS A 21 1.660 -16.639 3.397 1.00 0.00 O ATOM 282 CB LYS A 21 2.532 -13.217 3.477 1.00 0.00 C ATOM 283 CG LYS A 21 3.116 -12.222 4.461 1.00 0.00 C ATOM 284 CD LYS A 21 2.065 -11.666 5.396 1.00 0.00 C ATOM 285 CE LYS A 21 2.650 -11.329 6.759 1.00 0.00 C ATOM 286 NZ LYS A 21 2.511 -12.457 7.720 1.00 0.00 N ATOM 0 H LYS A 21 3.935 -14.436 1.850 1.00 0.00 H new ATOM 0 HA LYS A 21 3.654 -14.693 4.578 1.00 0.00 H new ATOM 0 HB2 LYS A 21 2.801 -12.914 2.465 1.00 0.00 H new ATOM 0 HB3 LYS A 21 1.444 -13.182 3.541 1.00 0.00 H new ATOM 0 HG2 LYS A 21 3.900 -12.706 5.044 1.00 0.00 H new ATOM 0 HG3 LYS A 21 3.584 -11.404 3.914 1.00 0.00 H new ATOM 0 HD2 LYS A 21 1.624 -10.771 4.957 1.00 0.00 H new ATOM 0 HD3 LYS A 21 1.261 -12.393 5.514 1.00 0.00 H new ATOM 0 HE2 LYS A 21 3.704 -11.075 6.648 1.00 0.00 H new ATOM 0 HE3 LYS A 21 2.150 -10.447 7.160 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 3.145 -12.303 8.530 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 1.528 -12.509 8.055 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 2.763 -13.349 7.248 1.00 0.00 H new ATOM 300 N ARG A 22 0.859 -15.031 4.734 1.00 0.00 N ATOM 301 CA ARG A 22 -0.368 -15.729 5.047 1.00 0.00 C ATOM 302 C ARG A 22 -1.454 -14.744 5.434 1.00 0.00 C ATOM 303 O ARG A 22 -2.609 -14.895 5.039 1.00 0.00 O ATOM 304 CB ARG A 22 -0.132 -16.704 6.194 1.00 0.00 C ATOM 305 CG ARG A 22 -1.387 -17.434 6.638 1.00 0.00 C ATOM 306 CD ARG A 22 -1.716 -18.594 5.712 1.00 0.00 C ATOM 307 NE ARG A 22 -3.079 -19.079 5.906 1.00 0.00 N ATOM 308 CZ ARG A 22 -3.750 -19.779 4.996 1.00 0.00 C ATOM 309 NH1 ARG A 22 -3.185 -20.073 3.833 1.00 0.00 N ATOM 310 NH2 ARG A 22 -4.987 -20.182 5.249 1.00 0.00 N ATOM 0 H ARG A 22 0.939 -14.113 5.172 1.00 0.00 H new ATOM 0 HA ARG A 22 -0.689 -16.279 4.163 1.00 0.00 H new ATOM 0 HB2 ARG A 22 0.616 -17.436 5.890 1.00 0.00 H new ATOM 0 HB3 ARG A 22 0.282 -16.160 7.043 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -1.253 -17.805 7.654 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -2.225 -16.737 6.662 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -1.587 -18.279 4.676 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -1.013 -19.408 5.887 1.00 0.00 H new ATOM 0 HE ARG A 22 -3.543 -18.869 6.790 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -2.234 -19.762 3.635 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -3.701 -20.610 3.136 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -5.425 -19.955 6.142 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -5.501 -20.719 4.551 1.00 0.00 H new ATOM 324 N VAL A 23 -1.078 -13.732 6.208 1.00 0.00 N ATOM 325 CA VAL A 23 -2.031 -12.733 6.654 1.00 0.00 C ATOM 326 C VAL A 23 -1.356 -11.393 6.909 1.00 0.00 C ATOM 327 O VAL A 23 -0.354 -11.310 7.623 1.00 0.00 O ATOM 328 CB VAL A 23 -2.771 -13.195 7.928 1.00 0.00 C ATOM 329 CG1 VAL A 23 -3.671 -12.098 8.481 1.00 0.00 C ATOM 330 CG2 VAL A 23 -3.572 -14.449 7.642 1.00 0.00 C ATOM 0 H VAL A 23 -0.123 -13.585 6.536 1.00 0.00 H new ATOM 0 HA VAL A 23 -2.758 -12.607 5.852 1.00 0.00 H new ATOM 0 HB VAL A 23 -2.023 -13.419 8.688 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -4.176 -12.459 9.377 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -3.069 -11.224 8.730 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -4.414 -11.825 7.732 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -4.089 -14.765 8.548 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -4.303 -14.243 6.860 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -2.901 -15.242 7.312 1.00 0.00 H new ATOM 334 N ALA A 24 -1.931 -10.345 6.337 1.00 0.00 N ATOM 335 CA ALA A 24 -1.413 -9.001 6.507 1.00 0.00 C ATOM 336 C ALA A 24 -2.449 -8.107 7.169 1.00 0.00 C ATOM 337 O ALA A 24 -3.633 -8.158 6.838 1.00 0.00 O ATOM 338 CB ALA A 24 -1.001 -8.430 5.167 1.00 0.00 C ATOM 0 H ALA A 24 -2.762 -10.404 5.748 1.00 0.00 H new ATOM 0 HA ALA A 24 -0.537 -9.045 7.155 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -0.613 -7.421 5.305 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -0.227 -9.059 4.726 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -1.865 -8.399 4.503 1.00 0.00 H new ATOM 344 N THR A 25 -1.998 -7.294 8.112 1.00 0.00 N ATOM 345 CA THR A 25 -2.883 -6.382 8.820 1.00 0.00 C ATOM 346 C THR A 25 -2.145 -5.091 9.150 1.00 0.00 C ATOM 347 O THR A 25 -1.187 -5.099 9.921 1.00 0.00 O ATOM 348 CB THR A 25 -3.405 -7.034 10.105 1.00 0.00 C ATOM 349 OG1 THR A 25 -3.721 -6.052 11.078 1.00 0.00 O ATOM 350 CG2 THR A 25 -2.423 -7.999 10.725 1.00 0.00 C ATOM 0 H THR A 25 -1.022 -7.247 8.405 1.00 0.00 H new ATOM 0 HA THR A 25 -3.733 -6.151 8.178 1.00 0.00 H new ATOM 0 HB THR A 25 -4.294 -7.588 9.806 1.00 0.00 H new ATOM 0 HG1 THR A 25 -4.038 -6.491 11.895 1.00 0.00 H new ATOM 0 HG21 THR A 25 -2.854 -8.425 11.631 1.00 0.00 H new ATOM 0 HG22 THR A 25 -2.202 -8.798 10.017 1.00 0.00 H new ATOM 0 HG23 THR A 25 -1.503 -7.471 10.975 1.00 0.00 H new ATOM 355 N VAL A 26 -2.577 -3.985 8.555 1.00 0.00 N ATOM 356 CA VAL A 26 -1.914 -2.708 8.789 1.00 0.00 C ATOM 357 C VAL A 26 -2.907 -1.601 9.128 1.00 0.00 C ATOM 358 O VAL A 26 -4.111 -1.737 8.913 1.00 0.00 O ATOM 359 CB VAL A 26 -1.060 -2.268 7.580 1.00 0.00 C ATOM 360 CG1 VAL A 26 0.364 -2.783 7.722 1.00 0.00 C ATOM 361 CG2 VAL A 26 -1.677 -2.741 6.274 1.00 0.00 C ATOM 0 H VAL A 26 -3.371 -3.946 7.916 1.00 0.00 H new ATOM 0 HA VAL A 26 -1.258 -2.868 9.645 1.00 0.00 H new ATOM 0 HB VAL A 26 -1.034 -1.179 7.560 1.00 0.00 H new ATOM 0 HG11 VAL A 26 0.953 -2.465 6.862 1.00 0.00 H new ATOM 0 HG12 VAL A 26 0.807 -2.382 8.634 1.00 0.00 H new ATOM 0 HG13 VAL A 26 0.354 -3.872 7.772 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -1.055 -2.417 5.439 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -1.744 -3.829 6.276 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -2.675 -2.316 6.168 1.00 0.00 H new ATOM 365 N GLN A 27 -2.377 -0.498 9.648 1.00 0.00 N ATOM 366 CA GLN A 27 -3.191 0.651 10.018 1.00 0.00 C ATOM 367 C GLN A 27 -2.755 1.892 9.245 1.00 0.00 C ATOM 368 O GLN A 27 -1.609 2.330 9.352 1.00 0.00 O ATOM 369 CB GLN A 27 -3.078 0.913 11.521 1.00 0.00 C ATOM 370 CG GLN A 27 -4.094 0.146 12.353 1.00 0.00 C ATOM 371 CD GLN A 27 -3.533 -0.297 13.690 1.00 0.00 C ATOM 372 OE1 GLN A 27 -4.141 -0.076 14.737 1.00 0.00 O ATOM 373 NE2 GLN A 27 -2.362 -0.926 13.662 1.00 0.00 N ATOM 0 H GLN A 27 -1.379 -0.377 9.823 1.00 0.00 H new ATOM 0 HA GLN A 27 -4.229 0.430 9.768 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -2.074 0.647 11.853 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -3.202 1.980 11.705 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -4.970 0.773 12.520 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -4.430 -0.729 11.796 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -1.892 -1.089 12.772 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -1.934 -1.246 14.531 1.00 0.00 H new ATOM 380 N LYS A 28 -3.668 2.442 8.455 1.00 0.00 N ATOM 381 CA LYS A 28 -3.377 3.626 7.654 1.00 0.00 C ATOM 382 C LYS A 28 -4.079 4.852 8.229 1.00 0.00 C ATOM 383 O LYS A 28 -4.707 4.782 9.284 1.00 0.00 O ATOM 384 CB LYS A 28 -3.822 3.403 6.207 1.00 0.00 C ATOM 385 CG LYS A 28 -2.943 2.441 5.427 1.00 0.00 C ATOM 386 CD LYS A 28 -3.036 1.027 5.982 1.00 0.00 C ATOM 387 CE LYS A 28 -4.470 0.522 6.010 1.00 0.00 C ATOM 388 NZ LYS A 28 -5.248 0.936 4.802 1.00 0.00 N ATOM 0 H LYS A 28 -4.619 2.087 8.351 1.00 0.00 H new ATOM 0 HA LYS A 28 -2.301 3.800 7.676 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -4.844 3.025 6.207 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -3.837 4.363 5.691 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -3.241 2.442 4.379 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -1.908 2.780 5.464 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -2.427 0.358 5.374 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -2.624 1.005 6.991 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -4.467 -0.566 6.081 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -4.967 0.898 6.904 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -6.093 0.336 4.711 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -5.538 1.930 4.900 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -4.655 0.830 3.954 1.00 0.00 H new ATOM 402 N ASP A 29 -3.981 5.974 7.521 1.00 0.00 N ATOM 403 CA ASP A 29 -4.613 7.212 7.961 1.00 0.00 C ATOM 404 C ASP A 29 -5.890 7.484 7.171 1.00 0.00 C ATOM 405 O ASP A 29 -6.276 8.637 6.980 1.00 0.00 O ATOM 406 CB ASP A 29 -3.643 8.384 7.803 1.00 0.00 C ATOM 407 CG ASP A 29 -4.183 9.665 8.408 1.00 0.00 C ATOM 408 OD1 ASP A 29 -4.550 9.649 9.602 1.00 0.00 O ATOM 409 OD2 ASP A 29 -4.239 10.684 7.688 1.00 0.00 O ATOM 0 H ASP A 29 -3.470 6.050 6.641 1.00 0.00 H new ATOM 0 HA ASP A 29 -4.876 7.103 9.013 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -2.694 8.133 8.277 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -3.439 8.543 6.744 1.00 0.00 H new ATOM 414 N GLY A 30 -6.540 6.418 6.715 1.00 0.00 N ATOM 415 CA GLY A 30 -7.766 6.569 5.952 1.00 0.00 C ATOM 416 C GLY A 30 -8.521 5.264 5.790 1.00 0.00 C ATOM 417 O GLY A 30 -9.739 5.219 5.956 1.00 0.00 O ATOM 0 H GLY A 30 -6.241 5.454 6.860 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -8.409 7.297 6.447 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -7.529 6.971 4.967 1.00 0.00 H new ATOM 421 N ARG A 31 -7.796 4.201 5.458 1.00 0.00 N ATOM 422 CA ARG A 31 -8.403 2.887 5.269 1.00 0.00 C ATOM 423 C ARG A 31 -7.713 1.841 6.132 1.00 0.00 C ATOM 424 O ARG A 31 -6.704 2.118 6.770 1.00 0.00 O ATOM 425 CB ARG A 31 -8.342 2.466 3.797 1.00 0.00 C ATOM 426 CG ARG A 31 -9.364 1.400 3.417 1.00 0.00 C ATOM 427 CD ARG A 31 -10.744 1.721 3.968 1.00 0.00 C ATOM 428 NE ARG A 31 -11.808 1.337 3.045 1.00 0.00 N ATOM 429 CZ ARG A 31 -13.091 1.627 3.239 1.00 0.00 C ATOM 430 NH1 ARG A 31 -13.465 2.301 4.318 1.00 0.00 N ATOM 431 NH2 ARG A 31 -14.001 1.244 2.353 1.00 0.00 N ATOM 0 H ARG A 31 -6.786 4.223 5.314 1.00 0.00 H new ATOM 0 HA ARG A 31 -9.448 2.958 5.572 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -8.498 3.345 3.171 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -7.342 2.092 3.577 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -9.416 1.317 2.331 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -9.037 0.432 3.796 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -10.884 1.204 4.917 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -10.812 2.789 4.174 1.00 0.00 H new ATOM 0 HE ARG A 31 -11.553 0.818 2.205 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -12.768 2.598 5.001 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -14.450 2.523 4.465 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -13.717 0.726 1.521 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -14.985 1.467 2.503 1.00 0.00 H new ATOM 445 N ARG A 32 -8.298 0.653 6.178 1.00 0.00 N ATOM 446 CA ARG A 32 -7.765 -0.449 6.967 1.00 0.00 C ATOM 447 C ARG A 32 -7.446 -1.649 6.079 1.00 0.00 C ATOM 448 O ARG A 32 -8.284 -2.071 5.280 1.00 0.00 O ATOM 449 CB ARG A 32 -8.805 -0.860 7.999 1.00 0.00 C ATOM 450 CG ARG A 32 -10.065 -1.421 7.360 1.00 0.00 C ATOM 451 CD ARG A 32 -10.134 -2.933 7.498 1.00 0.00 C ATOM 452 NE ARG A 32 -10.467 -3.345 8.858 1.00 0.00 N ATOM 453 CZ ARG A 32 -10.654 -4.611 9.218 1.00 0.00 C ATOM 454 NH1 ARG A 32 -10.539 -5.581 8.322 1.00 0.00 N ATOM 455 NH2 ARG A 32 -10.955 -4.908 10.475 1.00 0.00 N ATOM 0 H ARG A 32 -9.153 0.426 5.671 1.00 0.00 H new ATOM 0 HA ARG A 32 -6.846 -0.122 7.454 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -8.375 -1.607 8.666 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -9.065 0.003 8.612 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -10.942 -0.972 7.826 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -10.091 -1.149 6.305 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -10.880 -3.326 6.808 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -9.176 -3.367 7.212 1.00 0.00 H new ATOM 0 HE ARG A 32 -10.561 -2.622 9.571 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -10.307 -5.357 7.354 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -10.683 -6.552 8.600 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -11.043 -4.164 11.168 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -11.098 -5.880 10.749 1.00 0.00 H new ATOM 469 N VAL A 33 -6.243 -2.206 6.212 1.00 0.00 N ATOM 470 CA VAL A 33 -5.886 -3.389 5.433 1.00 0.00 C ATOM 471 C VAL A 33 -5.611 -4.587 6.324 1.00 0.00 C ATOM 472 O VAL A 33 -4.518 -4.727 6.861 1.00 0.00 O ATOM 473 CB VAL A 33 -4.659 -3.166 4.528 1.00 0.00 C ATOM 474 CG1 VAL A 33 -4.634 -4.196 3.408 1.00 0.00 C ATOM 475 CG2 VAL A 33 -4.650 -1.758 3.963 1.00 0.00 C ATOM 0 H VAL A 33 -5.513 -1.866 6.838 1.00 0.00 H new ATOM 0 HA VAL A 33 -6.753 -3.585 4.803 1.00 0.00 H new ATOM 0 HB VAL A 33 -3.761 -3.290 5.133 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -3.762 -4.026 2.777 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -4.583 -5.197 3.836 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -5.539 -4.103 2.808 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -3.774 -1.626 3.328 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -5.553 -1.597 3.374 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -4.617 -1.038 4.781 1.00 0.00 H new ATOM 479 N GLU A 34 -6.591 -5.476 6.414 1.00 0.00 N ATOM 480 CA GLU A 34 -6.441 -6.729 7.142 1.00 0.00 C ATOM 481 C GLU A 34 -6.870 -7.866 6.234 1.00 0.00 C ATOM 482 O GLU A 34 -8.050 -7.991 5.906 1.00 0.00 O ATOM 483 CB GLU A 34 -7.294 -6.727 8.409 1.00 0.00 C ATOM 484 CG GLU A 34 -6.900 -5.651 9.410 1.00 0.00 C ATOM 485 CD GLU A 34 -6.375 -6.217 10.716 1.00 0.00 C ATOM 486 OE1 GLU A 34 -6.268 -7.457 10.829 1.00 0.00 O ATOM 487 OE2 GLU A 34 -6.072 -5.421 11.628 1.00 0.00 O ATOM 0 H GLU A 34 -7.509 -5.350 5.987 1.00 0.00 H new ATOM 0 HA GLU A 34 -5.399 -6.852 7.438 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -8.339 -6.588 8.132 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -7.218 -7.703 8.889 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -6.138 -5.011 8.966 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -7.765 -5.020 9.616 1.00 0.00 H new ATOM 494 N PHE A 35 -5.913 -8.650 5.763 1.00 0.00 N ATOM 495 CA PHE A 35 -6.224 -9.688 4.795 1.00 0.00 C ATOM 496 C PHE A 35 -5.428 -10.961 5.015 1.00 0.00 C ATOM 497 O PHE A 35 -4.385 -10.957 5.668 1.00 0.00 O ATOM 498 CB PHE A 35 -5.963 -9.156 3.393 1.00 0.00 C ATOM 499 CG PHE A 35 -7.105 -8.329 2.873 1.00 0.00 C ATOM 500 CD1 PHE A 35 -7.371 -7.073 3.406 1.00 0.00 C ATOM 501 CD2 PHE A 35 -7.946 -8.827 1.896 1.00 0.00 C ATOM 502 CE1 PHE A 35 -8.438 -6.322 2.950 1.00 0.00 C ATOM 503 CE2 PHE A 35 -9.013 -8.080 1.431 1.00 0.00 C ATOM 504 CZ PHE A 35 -9.256 -6.824 1.955 1.00 0.00 C ATOM 0 H PHE A 35 -4.930 -8.589 6.030 1.00 0.00 H new ATOM 0 HA PHE A 35 -7.275 -9.948 4.922 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -5.055 -8.553 3.399 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -5.786 -9.992 2.717 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -6.736 -6.679 4.186 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -7.768 -9.812 1.490 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -8.632 -5.346 3.370 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -9.656 -8.477 0.659 1.00 0.00 H new ATOM 0 HZ PHE A 35 -10.084 -6.236 1.588 1.00 0.00 H new ATOM 514 N THR A 36 -5.916 -12.045 4.423 1.00 0.00 N ATOM 515 CA THR A 36 -5.242 -13.328 4.498 1.00 0.00 C ATOM 516 C THR A 36 -4.983 -13.873 3.102 1.00 0.00 C ATOM 517 O THR A 36 -5.037 -13.134 2.119 1.00 0.00 O ATOM 518 CB THR A 36 -6.054 -14.324 5.318 1.00 0.00 C ATOM 519 OG1 THR A 36 -7.090 -14.895 4.537 1.00 0.00 O ATOM 520 CG2 THR A 36 -6.687 -13.703 6.542 1.00 0.00 C ATOM 0 H THR A 36 -6.782 -12.056 3.884 1.00 0.00 H new ATOM 0 HA THR A 36 -4.285 -13.180 4.998 1.00 0.00 H new ATOM 0 HB THR A 36 -5.344 -15.086 5.639 1.00 0.00 H new ATOM 0 HG1 THR A 36 -7.597 -15.532 5.082 1.00 0.00 H new ATOM 0 HG21 THR A 36 -7.251 -14.462 7.084 1.00 0.00 H new ATOM 0 HG22 THR A 36 -5.908 -13.299 7.189 1.00 0.00 H new ATOM 0 HG23 THR A 36 -7.358 -12.900 6.237 1.00 0.00 H new ATOM 525 N ALA A 37 -4.699 -15.163 3.013 1.00 0.00 N ATOM 526 CA ALA A 37 -4.402 -15.783 1.729 1.00 0.00 C ATOM 527 C ALA A 37 -5.668 -16.282 1.036 1.00 0.00 C ATOM 528 O ALA A 37 -5.691 -17.380 0.481 1.00 0.00 O ATOM 529 CB ALA A 37 -3.416 -16.922 1.922 1.00 0.00 C ATOM 0 H ALA A 37 -4.668 -15.799 3.810 1.00 0.00 H new ATOM 0 HA ALA A 37 -3.956 -15.026 1.084 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -3.198 -17.382 0.958 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -2.494 -16.535 2.357 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -3.847 -17.667 2.590 1.00 0.00 H new ATOM 535 N THR A 38 -6.714 -15.462 1.057 1.00 0.00 N ATOM 536 CA THR A 38 -7.974 -15.807 0.410 1.00 0.00 C ATOM 537 C THR A 38 -8.462 -14.645 -0.447 1.00 0.00 C ATOM 538 O THR A 38 -8.689 -14.794 -1.648 1.00 0.00 O ATOM 539 CB THR A 38 -9.027 -16.170 1.458 1.00 0.00 C ATOM 540 OG1 THR A 38 -9.540 -15.004 2.077 1.00 0.00 O ATOM 541 CG2 THR A 38 -8.497 -17.075 2.550 1.00 0.00 C ATOM 0 H THR A 38 -6.713 -14.551 1.517 1.00 0.00 H new ATOM 0 HA THR A 38 -7.810 -16.672 -0.233 1.00 0.00 H new ATOM 0 HB THR A 38 -9.806 -16.703 0.913 1.00 0.00 H new ATOM 0 HG1 THR A 38 -10.213 -15.256 2.743 1.00 0.00 H new ATOM 0 HG21 THR A 38 -9.294 -17.294 3.260 1.00 0.00 H new ATOM 0 HG22 THR A 38 -8.138 -18.005 2.109 1.00 0.00 H new ATOM 0 HG23 THR A 38 -7.676 -16.578 3.068 1.00 0.00 H new ATOM 546 N SER A 39 -8.595 -13.479 0.178 1.00 0.00 N ATOM 547 CA SER A 39 -9.012 -12.272 -0.522 1.00 0.00 C ATOM 548 C SER A 39 -7.806 -11.441 -0.957 1.00 0.00 C ATOM 549 O SER A 39 -7.947 -10.479 -1.711 1.00 0.00 O ATOM 550 CB SER A 39 -9.912 -11.425 0.379 1.00 0.00 C ATOM 551 OG SER A 39 -10.424 -12.190 1.456 1.00 0.00 O ATOM 0 H SER A 39 -8.418 -13.346 1.174 1.00 0.00 H new ATOM 0 HA SER A 39 -9.564 -12.577 -1.411 1.00 0.00 H new ATOM 0 HB2 SER A 39 -9.348 -10.577 0.768 1.00 0.00 H new ATOM 0 HB3 SER A 39 -10.737 -11.018 -0.206 1.00 0.00 H new ATOM 0 HG SER A 39 -10.995 -11.624 2.017 1.00 0.00 H new ATOM 557 N VAL A 40 -6.619 -11.811 -0.474 1.00 0.00 N ATOM 558 CA VAL A 40 -5.403 -11.078 -0.792 1.00 0.00 C ATOM 559 C VAL A 40 -5.293 -10.791 -2.290 1.00 0.00 C ATOM 560 O VAL A 40 -4.618 -9.849 -2.686 1.00 0.00 O ATOM 561 CB VAL A 40 -4.140 -11.824 -0.290 1.00 0.00 C ATOM 562 CG1 VAL A 40 -4.241 -13.305 -0.595 1.00 0.00 C ATOM 563 CG2 VAL A 40 -2.860 -11.239 -0.878 1.00 0.00 C ATOM 0 H VAL A 40 -6.479 -12.615 0.138 1.00 0.00 H new ATOM 0 HA VAL A 40 -5.464 -10.124 -0.269 1.00 0.00 H new ATOM 0 HB VAL A 40 -4.090 -11.690 0.791 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -3.346 -13.812 -0.236 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -5.118 -13.720 -0.098 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -4.332 -13.449 -1.672 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -2.000 -11.792 -0.500 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -2.891 -11.315 -1.965 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -2.773 -10.191 -0.590 1.00 0.00 H new ATOM 567 N SER A 41 -5.916 -11.617 -3.123 1.00 0.00 N ATOM 568 CA SER A 41 -5.882 -11.380 -4.563 1.00 0.00 C ATOM 569 C SER A 41 -6.629 -10.090 -4.884 1.00 0.00 C ATOM 570 O SER A 41 -6.066 -9.146 -5.453 1.00 0.00 O ATOM 571 CB SER A 41 -6.508 -12.555 -5.316 1.00 0.00 C ATOM 572 OG SER A 41 -5.512 -13.420 -5.833 1.00 0.00 O ATOM 0 H SER A 41 -6.442 -12.442 -2.834 1.00 0.00 H new ATOM 0 HA SER A 41 -4.844 -11.285 -4.882 1.00 0.00 H new ATOM 0 HB2 SER A 41 -7.165 -13.111 -4.647 1.00 0.00 H new ATOM 0 HB3 SER A 41 -7.127 -12.180 -6.131 1.00 0.00 H new ATOM 0 HG SER A 41 -5.926 -14.070 -6.439 1.00 0.00 H new ATOM 578 N ASP A 42 -7.871 -10.017 -4.421 1.00 0.00 N ATOM 579 CA ASP A 42 -8.673 -8.816 -4.580 1.00 0.00 C ATOM 580 C ASP A 42 -7.974 -7.659 -3.890 1.00 0.00 C ATOM 581 O ASP A 42 -7.907 -6.535 -4.406 1.00 0.00 O ATOM 582 CB ASP A 42 -10.057 -9.027 -3.969 1.00 0.00 C ATOM 583 CG ASP A 42 -11.176 -8.676 -4.929 1.00 0.00 C ATOM 584 OD1 ASP A 42 -11.058 -9.009 -6.127 1.00 0.00 O ATOM 585 OD2 ASP A 42 -12.172 -8.068 -4.483 1.00 0.00 O ATOM 0 H ASP A 42 -8.343 -10.778 -3.932 1.00 0.00 H new ATOM 0 HA ASP A 42 -8.790 -8.593 -5.641 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -10.160 -10.068 -3.661 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -10.150 -8.418 -3.070 1.00 0.00 H new ATOM 590 N LEU A 43 -7.420 -7.963 -2.729 1.00 0.00 N ATOM 591 CA LEU A 43 -6.694 -6.982 -1.963 1.00 0.00 C ATOM 592 C LEU A 43 -5.469 -6.512 -2.723 1.00 0.00 C ATOM 593 O LEU A 43 -5.197 -5.319 -2.795 1.00 0.00 O ATOM 594 CB LEU A 43 -6.267 -7.576 -0.622 1.00 0.00 C ATOM 595 CG LEU A 43 -6.035 -6.574 0.517 1.00 0.00 C ATOM 596 CD1 LEU A 43 -4.914 -7.070 1.411 1.00 0.00 C ATOM 597 CD2 LEU A 43 -5.721 -5.176 -0.004 1.00 0.00 C ATOM 0 H LEU A 43 -7.463 -8.887 -2.300 1.00 0.00 H new ATOM 0 HA LEU A 43 -7.349 -6.129 -1.789 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -7.029 -8.287 -0.303 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -5.348 -8.141 -0.774 1.00 0.00 H new ATOM 0 HG LEU A 43 -6.958 -6.501 1.092 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -4.751 -6.357 2.219 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -5.185 -8.039 1.831 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -4.000 -7.171 0.826 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -5.564 -4.501 0.837 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -4.819 -5.210 -0.615 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -6.555 -4.817 -0.607 1.00 0.00 H new ATOM 603 N LYS A 44 -4.739 -7.458 -3.312 1.00 0.00 N ATOM 604 CA LYS A 44 -3.529 -7.116 -4.041 1.00 0.00 C ATOM 605 C LYS A 44 -3.809 -6.023 -5.047 1.00 0.00 C ATOM 606 O LYS A 44 -2.972 -5.160 -5.275 1.00 0.00 O ATOM 607 CB LYS A 44 -2.908 -8.324 -4.735 1.00 0.00 C ATOM 608 CG LYS A 44 -1.400 -8.397 -4.543 1.00 0.00 C ATOM 609 CD LYS A 44 -1.046 -9.203 -3.311 1.00 0.00 C ATOM 610 CE LYS A 44 -1.200 -10.693 -3.560 1.00 0.00 C ATOM 611 NZ LYS A 44 -0.466 -11.132 -4.780 1.00 0.00 N ATOM 0 H LYS A 44 -4.964 -8.453 -3.297 1.00 0.00 H new ATOM 0 HA LYS A 44 -2.806 -6.756 -3.309 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -3.364 -9.235 -4.348 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -3.133 -8.282 -5.801 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -0.940 -8.849 -5.422 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -0.993 -7.390 -4.452 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -0.020 -8.986 -3.015 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -1.687 -8.903 -2.482 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -0.831 -11.245 -2.696 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -2.257 -10.936 -3.666 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 0.001 -12.043 -4.595 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -1.136 -11.240 -5.568 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 0.250 -10.420 -5.029 1.00 0.00 H new ATOM 625 N LYS A 45 -5.006 -6.031 -5.616 1.00 0.00 N ATOM 626 CA LYS A 45 -5.390 -4.960 -6.518 1.00 0.00 C ATOM 627 C LYS A 45 -5.424 -3.652 -5.738 1.00 0.00 C ATOM 628 O LYS A 45 -4.742 -2.688 -6.082 1.00 0.00 O ATOM 629 CB LYS A 45 -6.756 -5.240 -7.162 1.00 0.00 C ATOM 630 CG LYS A 45 -7.439 -4.011 -7.763 1.00 0.00 C ATOM 631 CD LYS A 45 -6.458 -3.093 -8.485 1.00 0.00 C ATOM 632 CE LYS A 45 -7.158 -2.264 -9.548 1.00 0.00 C ATOM 633 NZ LYS A 45 -6.445 -2.315 -10.855 1.00 0.00 N ATOM 0 H LYS A 45 -5.713 -6.752 -5.472 1.00 0.00 H new ATOM 0 HA LYS A 45 -4.659 -4.891 -7.324 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -6.628 -5.988 -7.945 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -7.415 -5.675 -6.411 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -8.211 -4.333 -8.461 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -7.938 -3.453 -6.971 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -5.977 -2.432 -7.764 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -5.670 -3.689 -8.946 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -8.178 -2.626 -9.677 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -7.228 -1.229 -9.213 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -6.956 -1.736 -11.552 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -5.480 -1.945 -10.739 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -6.401 -3.299 -11.188 1.00 0.00 H new ATOM 647 N TYR A 46 -6.182 -3.649 -4.645 1.00 0.00 N ATOM 648 CA TYR A 46 -6.284 -2.463 -3.803 1.00 0.00 C ATOM 649 C TYR A 46 -4.902 -2.062 -3.290 1.00 0.00 C ATOM 650 O TYR A 46 -4.491 -0.909 -3.416 1.00 0.00 O ATOM 651 CB TYR A 46 -7.260 -2.727 -2.642 1.00 0.00 C ATOM 652 CG TYR A 46 -7.074 -1.845 -1.418 1.00 0.00 C ATOM 653 CD1 TYR A 46 -6.623 -0.532 -1.526 1.00 0.00 C ATOM 654 CD2 TYR A 46 -7.366 -2.333 -0.152 1.00 0.00 C ATOM 655 CE1 TYR A 46 -6.456 0.259 -0.405 1.00 0.00 C ATOM 656 CE2 TYR A 46 -7.205 -1.548 0.972 1.00 0.00 C ATOM 657 CZ TYR A 46 -6.750 -0.253 0.842 1.00 0.00 C ATOM 658 OH TYR A 46 -6.589 0.532 1.960 1.00 0.00 O ATOM 0 H TYR A 46 -6.730 -4.447 -4.324 1.00 0.00 H new ATOM 0 HA TYR A 46 -6.675 -1.633 -4.392 1.00 0.00 H new ATOM 0 HB2 TYR A 46 -8.278 -2.598 -3.010 1.00 0.00 H new ATOM 0 HB3 TYR A 46 -7.161 -3.769 -2.336 1.00 0.00 H new ATOM 0 HD1 TYR A 46 -6.400 -0.125 -2.501 1.00 0.00 H new ATOM 0 HD2 TYR A 46 -7.726 -3.346 -0.044 1.00 0.00 H new ATOM 0 HE1 TYR A 46 -6.097 1.273 -0.505 1.00 0.00 H new ATOM 0 HE2 TYR A 46 -7.434 -1.947 1.949 1.00 0.00 H new ATOM 0 HH TYR A 46 -6.841 0.021 2.757 1.00 0.00 H new ATOM 668 N ILE A 47 -4.185 -3.028 -2.730 1.00 0.00 N ATOM 669 CA ILE A 47 -2.844 -2.787 -2.218 1.00 0.00 C ATOM 670 C ILE A 47 -1.897 -2.400 -3.363 1.00 0.00 C ATOM 671 O ILE A 47 -0.901 -1.705 -3.158 1.00 0.00 O ATOM 672 CB ILE A 47 -2.314 -3.998 -1.411 1.00 0.00 C ATOM 673 CG1 ILE A 47 -1.447 -3.504 -0.251 1.00 0.00 C ATOM 674 CG2 ILE A 47 -1.552 -4.985 -2.288 1.00 0.00 C ATOM 675 CD1 ILE A 47 -2.235 -3.061 0.963 1.00 0.00 C ATOM 0 H ILE A 47 -4.512 -3.988 -2.619 1.00 0.00 H new ATOM 0 HA ILE A 47 -2.889 -1.949 -1.523 1.00 0.00 H new ATOM 0 HB ILE A 47 -3.171 -4.539 -1.011 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -0.764 -4.301 0.043 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -0.835 -2.671 -0.598 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -1.200 -5.817 -1.678 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -2.212 -5.362 -3.070 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -0.699 -4.483 -2.744 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -1.548 -2.725 1.740 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -2.899 -2.242 0.687 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -2.826 -3.896 1.338 1.00 0.00 H new ATOM 679 N ALA A 48 -2.176 -2.918 -4.558 1.00 0.00 N ATOM 680 CA ALA A 48 -1.371 -2.598 -5.729 1.00 0.00 C ATOM 681 C ALA A 48 -1.524 -1.121 -6.070 1.00 0.00 C ATOM 682 O ALA A 48 -0.558 -0.438 -6.411 1.00 0.00 O ATOM 683 CB ALA A 48 -1.766 -3.461 -6.917 1.00 0.00 C ATOM 0 H ALA A 48 -2.950 -3.558 -4.738 1.00 0.00 H new ATOM 0 HA ALA A 48 -0.326 -2.807 -5.499 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -1.149 -3.201 -7.777 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -1.617 -4.512 -6.669 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -2.815 -3.290 -7.158 1.00 0.00 H new ATOM 689 N GLU A 49 -2.754 -0.630 -5.975 1.00 0.00 N ATOM 690 CA GLU A 49 -3.001 0.788 -6.170 1.00 0.00 C ATOM 691 C GLU A 49 -2.209 1.556 -5.116 1.00 0.00 C ATOM 692 O GLU A 49 -1.663 2.629 -5.359 1.00 0.00 O ATOM 693 CB GLU A 49 -4.496 1.097 -6.042 1.00 0.00 C ATOM 694 CG GLU A 49 -4.875 2.479 -6.545 1.00 0.00 C ATOM 695 CD GLU A 49 -6.367 2.736 -6.473 1.00 0.00 C ATOM 696 OE1 GLU A 49 -7.003 2.280 -5.500 1.00 0.00 O ATOM 697 OE2 GLU A 49 -6.900 3.399 -7.388 1.00 0.00 O ATOM 0 H GLU A 49 -3.583 -1.186 -5.767 1.00 0.00 H new ATOM 0 HA GLU A 49 -2.685 1.086 -7.170 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -5.062 0.349 -6.597 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -4.789 1.007 -4.996 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -4.351 3.232 -5.956 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -4.540 2.591 -7.576 1.00 0.00 H new ATOM 704 N LEU A 50 -2.104 0.931 -3.957 1.00 0.00 N ATOM 705 CA LEU A 50 -1.370 1.467 -2.825 1.00 0.00 C ATOM 706 C LEU A 50 0.119 1.597 -3.135 1.00 0.00 C ATOM 707 O LEU A 50 0.678 2.693 -3.102 1.00 0.00 O ATOM 708 CB LEU A 50 -1.559 0.487 -1.656 1.00 0.00 C ATOM 709 CG LEU A 50 -2.315 0.957 -0.405 1.00 0.00 C ATOM 710 CD1 LEU A 50 -2.887 2.345 -0.524 1.00 0.00 C ATOM 711 CD2 LEU A 50 -3.434 -0.015 -0.075 1.00 0.00 C ATOM 0 H LEU A 50 -2.532 0.024 -3.773 1.00 0.00 H new ATOM 0 HA LEU A 50 -1.745 2.462 -2.585 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -2.077 -0.391 -2.043 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -0.569 0.159 -1.338 1.00 0.00 H new ATOM 0 HG LEU A 50 -1.576 0.986 0.396 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -3.406 2.605 0.399 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -2.081 3.057 -0.700 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -3.589 2.379 -1.357 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -3.964 0.328 0.814 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -4.129 -0.068 -0.913 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -3.014 -1.003 0.112 1.00 0.00 H new ATOM 717 N GLU A 51 0.756 0.468 -3.426 1.00 0.00 N ATOM 718 CA GLU A 51 2.188 0.447 -3.700 1.00 0.00 C ATOM 719 C GLU A 51 2.560 1.482 -4.760 1.00 0.00 C ATOM 720 O GLU A 51 3.670 2.014 -4.754 1.00 0.00 O ATOM 721 CB GLU A 51 2.637 -0.949 -4.141 1.00 0.00 C ATOM 722 CG GLU A 51 1.785 -1.547 -5.238 1.00 0.00 C ATOM 723 CD GLU A 51 2.117 -0.992 -6.609 1.00 0.00 C ATOM 724 OE1 GLU A 51 3.113 -0.248 -6.722 1.00 0.00 O ATOM 725 OE2 GLU A 51 1.386 -1.306 -7.571 1.00 0.00 O ATOM 0 H GLU A 51 0.303 -0.445 -3.478 1.00 0.00 H new ATOM 0 HA GLU A 51 2.706 0.703 -2.776 1.00 0.00 H new ATOM 0 HB2 GLU A 51 3.670 -0.896 -4.484 1.00 0.00 H new ATOM 0 HB3 GLU A 51 2.621 -1.615 -3.278 1.00 0.00 H new ATOM 0 HG2 GLU A 51 1.919 -2.629 -5.247 1.00 0.00 H new ATOM 0 HG3 GLU A 51 0.734 -1.358 -5.019 1.00 0.00 H new ATOM 732 N VAL A 52 1.625 1.779 -5.660 1.00 0.00 N ATOM 733 CA VAL A 52 1.881 2.753 -6.715 1.00 0.00 C ATOM 734 C VAL A 52 1.694 4.178 -6.228 1.00 0.00 C ATOM 735 O VAL A 52 2.273 5.116 -6.776 1.00 0.00 O ATOM 736 CB VAL A 52 1.007 2.505 -7.961 1.00 0.00 C ATOM 737 CG1 VAL A 52 -0.453 2.824 -7.689 1.00 0.00 C ATOM 738 CG2 VAL A 52 1.525 3.308 -9.144 1.00 0.00 C ATOM 0 H VAL A 52 0.694 1.364 -5.680 1.00 0.00 H new ATOM 0 HA VAL A 52 2.925 2.620 -7.000 1.00 0.00 H new ATOM 0 HB VAL A 52 1.070 1.445 -8.208 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -1.040 2.638 -8.589 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -0.819 2.192 -6.880 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -0.549 3.871 -7.403 1.00 0.00 H new ATOM 0 HG21 VAL A 52 0.896 3.121 -10.014 1.00 0.00 H new ATOM 0 HG22 VAL A 52 1.501 4.370 -8.901 1.00 0.00 H new ATOM 0 HG23 VAL A 52 2.550 3.009 -9.366 1.00 0.00 H new ATOM 742 N GLN A 53 0.919 4.326 -5.175 1.00 0.00 N ATOM 743 CA GLN A 53 0.676 5.641 -4.595 1.00 0.00 C ATOM 744 C GLN A 53 1.809 6.057 -3.659 1.00 0.00 C ATOM 745 O GLN A 53 1.959 7.237 -3.341 1.00 0.00 O ATOM 746 CB GLN A 53 -0.655 5.657 -3.844 1.00 0.00 C ATOM 747 CG GLN A 53 -1.826 5.190 -4.687 1.00 0.00 C ATOM 748 CD GLN A 53 -2.794 6.310 -5.015 1.00 0.00 C ATOM 749 OE1 GLN A 53 -2.393 7.374 -5.488 1.00 0.00 O ATOM 750 NE2 GLN A 53 -4.078 6.074 -4.768 1.00 0.00 N ATOM 0 H GLN A 53 0.445 3.558 -4.700 1.00 0.00 H new ATOM 0 HA GLN A 53 0.632 6.359 -5.414 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -0.574 5.021 -2.963 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -0.852 6.669 -3.490 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -1.451 4.756 -5.614 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -2.357 4.399 -4.157 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -4.365 5.178 -4.375 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -4.776 6.789 -4.971 1.00 0.00 H new ATOM 757 N THR A 54 2.614 5.086 -3.236 1.00 0.00 N ATOM 758 CA THR A 54 3.742 5.343 -2.344 1.00 0.00 C ATOM 759 C THR A 54 4.521 6.587 -2.764 1.00 0.00 C ATOM 760 O THR A 54 4.507 6.975 -3.933 1.00 0.00 O ATOM 761 CB THR A 54 4.663 4.134 -2.336 1.00 0.00 C ATOM 762 OG1 THR A 54 5.180 3.881 -3.632 1.00 0.00 O ATOM 763 CG2 THR A 54 3.957 2.891 -1.866 1.00 0.00 C ATOM 0 H THR A 54 2.505 4.107 -3.499 1.00 0.00 H new ATOM 0 HA THR A 54 3.351 5.521 -1.342 1.00 0.00 H new ATOM 0 HB THR A 54 5.472 4.372 -1.645 1.00 0.00 H new ATOM 0 HG1 THR A 54 4.805 3.044 -3.976 1.00 0.00 H new ATOM 0 HG21 THR A 54 4.652 2.052 -1.876 1.00 0.00 H new ATOM 0 HG22 THR A 54 3.587 3.044 -0.852 1.00 0.00 H new ATOM 0 HG23 THR A 54 3.119 2.676 -2.529 1.00 0.00 H new ATOM 768 N GLY A 55 5.205 7.205 -1.804 1.00 0.00 N ATOM 769 CA GLY A 55 5.989 8.394 -2.095 1.00 0.00 C ATOM 770 C GLY A 55 5.222 9.413 -2.917 1.00 0.00 C ATOM 771 O GLY A 55 5.794 10.081 -3.779 1.00 0.00 O ATOM 0 H GLY A 55 5.230 6.904 -0.830 1.00 0.00 H new ATOM 0 HA2 GLY A 55 6.307 8.853 -1.159 1.00 0.00 H new ATOM 0 HA3 GLY A 55 6.893 8.106 -2.632 1.00 0.00 H new ATOM 775 N MET A 56 3.927 9.533 -2.649 1.00 0.00 N ATOM 776 CA MET A 56 3.080 10.475 -3.370 1.00 0.00 C ATOM 777 C MET A 56 3.710 11.865 -3.403 1.00 0.00 C ATOM 778 O MET A 56 3.618 12.576 -4.403 1.00 0.00 O ATOM 779 CB MET A 56 1.695 10.546 -2.725 1.00 0.00 C ATOM 780 CG MET A 56 0.681 11.328 -3.544 1.00 0.00 C ATOM 781 SD MET A 56 -0.623 10.284 -4.218 1.00 0.00 S ATOM 782 CE MET A 56 0.346 8.986 -4.985 1.00 0.00 C ATOM 0 H MET A 56 3.440 8.989 -1.937 1.00 0.00 H new ATOM 0 HA MET A 56 2.979 10.119 -4.395 1.00 0.00 H new ATOM 0 HB2 MET A 56 1.322 9.533 -2.572 1.00 0.00 H new ATOM 0 HB3 MET A 56 1.785 11.004 -1.740 1.00 0.00 H new ATOM 0 HG2 MET A 56 0.235 12.102 -2.919 1.00 0.00 H new ATOM 0 HG3 MET A 56 1.194 11.835 -4.361 1.00 0.00 H new ATOM 0 HE1 MET A 56 -0.223 8.541 -5.801 1.00 0.00 H new ATOM 0 HE2 MET A 56 1.273 9.406 -5.376 1.00 0.00 H new ATOM 0 HE3 MET A 56 0.579 8.220 -4.245 1.00 0.00 H new ATOM 792 N THR A 57 4.351 12.244 -2.303 1.00 0.00 N ATOM 793 CA THR A 57 4.996 13.548 -2.205 1.00 0.00 C ATOM 794 C THR A 57 6.515 13.409 -2.237 1.00 0.00 C ATOM 795 O THR A 57 7.103 12.740 -1.388 1.00 0.00 O ATOM 796 CB THR A 57 4.565 14.260 -0.922 1.00 0.00 C ATOM 797 OG1 THR A 57 3.166 14.139 -0.728 1.00 0.00 O ATOM 798 CG2 THR A 57 4.904 15.734 -0.912 1.00 0.00 C ATOM 0 H THR A 57 4.438 11.667 -1.467 1.00 0.00 H new ATOM 0 HA THR A 57 4.685 14.143 -3.064 1.00 0.00 H new ATOM 0 HB THR A 57 5.119 13.772 -0.120 1.00 0.00 H new ATOM 0 HG1 THR A 57 2.909 14.599 0.098 1.00 0.00 H new ATOM 0 HG21 THR A 57 4.571 16.178 0.026 1.00 0.00 H new ATOM 0 HG22 THR A 57 5.982 15.860 -1.010 1.00 0.00 H new ATOM 0 HG23 THR A 57 4.404 16.228 -1.745 1.00 0.00 H new ATOM 803 N GLN A 58 7.141 14.045 -3.220 1.00 0.00 N ATOM 804 CA GLN A 58 8.591 13.993 -3.361 1.00 0.00 C ATOM 805 C GLN A 58 9.202 15.383 -3.215 1.00 0.00 C ATOM 806 O GLN A 58 10.147 15.570 -2.451 1.00 99.99 O ATOM 807 CB GLN A 58 8.971 13.399 -4.720 1.00 0.00 C ATOM 808 CG GLN A 58 8.043 12.285 -5.178 1.00 0.00 C ATOM 809 CD GLN A 58 8.781 11.168 -5.890 1.00 0.00 C ATOM 810 OE1 GLN A 58 9.140 11.293 -7.060 1.00 0.00 O ATOM 811 NE2 GLN A 58 9.009 10.066 -5.183 1.00 0.00 N ATOM 0 H GLN A 58 6.668 14.602 -3.931 1.00 0.00 H new ATOM 0 HA GLN A 58 8.985 13.356 -2.569 1.00 0.00 H new ATOM 0 HB2 GLN A 58 8.969 14.192 -5.467 1.00 0.00 H new ATOM 0 HB3 GLN A 58 9.989 13.014 -4.667 1.00 0.00 H new ATOM 0 HG2 GLN A 58 7.518 11.876 -4.315 1.00 0.00 H new ATOM 0 HG3 GLN A 58 7.286 12.698 -5.845 1.00 0.00 H new ATOM 0 HE21 GLN A 58 8.693 10.007 -4.215 1.00 0.00 H new ATOM 0 HE22 GLN A 58 9.500 9.280 -5.608 1.00 0.00 H new TER 818 GLN A 58