USER MOD reduce.3.24.130724 H: found=0, std=0, add=562, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 562 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 Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 GLN : amide:sc= -0.0358 X(o=-0.036,f=-0.42) USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.228 USER MOD Single : A 8 GLN : amide:sc= 0.079 K(o=0.079,f=-2.4) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot -26:sc= 0.683 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0.0275 USER MOD Single : A 30 LYS NZ :NH3+ -161:sc= -0.0578 (180deg=-0.421) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 MET CE :methyl 178:sc= 0 (180deg=-0.0132) USER MOD Single : A 38 SER OG : rot -30:sc= 1.21 USER MOD Single : A 41 GLN : amide:sc= 0 K(o=0,f=-1.9!) USER MOD Single : A 42 ASN : amide:sc= -0.0581 K(o=-0.058,f=-1.9!) USER MOD Single : A 44 THR OG1 : rot 180:sc= -0.604 USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=-0.011) USER MOD Single : A 51 MET CE :methyl 161:sc= -0.0239 (180deg=-0.767) USER MOD Single : A 53 ASN : amide:sc= -0.0252 K(o=-0.025,f=-1.1) USER MOD Single : A 60 ASN : amide:sc= 0.652 K(o=0.65,f=-6.8!) USER MOD Single : A 62 THR OG1 : rot 180:sc= 0 USER MOD Single : A 70 THR OG1 : rot 180:sc= 0 USER MOD Single : A 71 MET CE :methyl -142:sc= -0.674 (180deg=-3.16) USER MOD Single : A 72 MET CE :methyl 180:sc= -1.29 (180deg=-1.29) USER MOD Single : A 75 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 76 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 12.062 15.457 -9.117 1.00 1.43 N ATOM 2 CA ALA A 1 11.771 14.271 -9.973 1.00 1.35 C ATOM 3 C ALA A 1 11.525 13.048 -9.090 1.00 1.11 C ATOM 4 O ALA A 1 12.319 12.129 -9.059 1.00 1.30 O ATOM 5 CB ALA A 1 12.966 13.995 -10.886 1.00 2.33 C ATOM 0 H1 ALA A 1 12.229 16.288 -9.720 1.00 1.43 H new ATOM 0 H2 ALA A 1 11.252 15.641 -8.491 1.00 1.43 H new ATOM 0 H3 ALA A 1 12.908 15.271 -8.542 1.00 1.43 H new ATOM 0 HA ALA A 1 10.885 14.472 -10.575 1.00 1.35 H new ATOM 0 HB1 ALA A 1 12.753 13.128 -11.512 1.00 2.33 H new ATOM 0 HB2 ALA A 1 13.148 14.863 -11.519 1.00 2.33 H new ATOM 0 HB3 ALA A 1 13.849 13.796 -10.279 1.00 2.33 H new ATOM 13 N ASP A 2 10.434 13.019 -8.377 1.00 1.13 N ATOM 14 CA ASP A 2 10.156 11.842 -7.511 1.00 1.00 C ATOM 15 C ASP A 2 10.115 10.582 -8.369 1.00 0.80 C ATOM 16 O ASP A 2 9.055 10.069 -8.668 1.00 0.77 O ATOM 17 CB ASP A 2 8.815 12.012 -6.812 1.00 1.04 C ATOM 18 CG ASP A 2 7.752 12.438 -7.826 1.00 1.66 C ATOM 19 OD1 ASP A 2 8.041 12.397 -9.011 1.00 2.26 O ATOM 20 OD2 ASP A 2 6.666 12.797 -7.401 1.00 2.21 O ATOM 0 H ASP A 2 9.728 13.755 -8.357 1.00 1.13 H new ATOM 0 HA ASP A 2 10.944 11.758 -6.762 1.00 1.00 H new ATOM 0 HB2 ASP A 2 8.522 11.077 -6.335 1.00 1.04 H new ATOM 0 HB3 ASP A 2 8.898 12.759 -6.023 1.00 1.04 H new ATOM 25 N GLN A 3 11.242 10.002 -8.659 1.00 0.74 N ATOM 26 CA GLN A 3 11.269 8.689 -9.369 1.00 0.58 C ATOM 27 C GLN A 3 11.551 7.663 -8.268 1.00 0.38 C ATOM 28 O GLN A 3 12.553 7.767 -7.587 1.00 0.32 O ATOM 29 CB GLN A 3 12.376 8.678 -10.434 1.00 0.57 C ATOM 30 CG GLN A 3 13.748 8.684 -9.760 1.00 0.81 C ATOM 31 CD GLN A 3 14.817 9.147 -10.754 1.00 0.78 C ATOM 32 OE1 GLN A 3 14.657 10.156 -11.411 1.00 0.99 O ATOM 33 NE2 GLN A 3 15.907 8.444 -10.892 1.00 1.84 N ATOM 0 H GLN A 3 12.160 10.384 -8.433 1.00 0.74 H new ATOM 0 HA GLN A 3 10.338 8.477 -9.895 1.00 0.58 H new ATOM 0 HB2 GLN A 3 12.276 7.796 -11.066 1.00 0.57 H new ATOM 0 HB3 GLN A 3 12.276 9.548 -11.083 1.00 0.57 H new ATOM 0 HG2 GLN A 3 13.734 9.346 -8.894 1.00 0.81 H new ATOM 0 HG3 GLN A 3 13.987 7.685 -9.395 1.00 0.81 H new ATOM 0 HE21 GLN A 3 16.041 7.597 -10.340 1.00 1.84 H new ATOM 0 HE22 GLN A 3 16.626 8.742 -11.552 1.00 1.84 H new ATOM 42 N LEU A 4 10.716 6.682 -8.048 1.00 0.32 N ATOM 43 CA LEU A 4 11.049 5.722 -6.957 1.00 0.20 C ATOM 44 C LEU A 4 12.374 5.049 -7.316 1.00 0.26 C ATOM 45 O LEU A 4 12.573 4.608 -8.431 1.00 0.35 O ATOM 46 CB LEU A 4 9.947 4.672 -6.791 1.00 0.29 C ATOM 47 CG LEU A 4 8.621 5.346 -6.421 1.00 0.17 C ATOM 48 CD1 LEU A 4 7.507 4.292 -6.416 1.00 0.21 C ATOM 49 CD2 LEU A 4 8.726 5.996 -5.029 1.00 0.02 C ATOM 0 H LEU A 4 9.849 6.507 -8.556 1.00 0.32 H new ATOM 0 HA LEU A 4 11.133 6.254 -6.010 1.00 0.20 H new ATOM 0 HB2 LEU A 4 9.830 4.108 -7.716 1.00 0.29 H new ATOM 0 HB3 LEU A 4 10.229 3.959 -6.016 1.00 0.29 H new ATOM 0 HG LEU A 4 8.394 6.121 -7.153 1.00 0.17 H new ATOM 0 HD11 LEU A 4 6.560 4.764 -6.153 1.00 0.21 H new ATOM 0 HD12 LEU A 4 7.426 3.843 -7.406 1.00 0.21 H new ATOM 0 HD13 LEU A 4 7.741 3.518 -5.685 1.00 0.21 H new ATOM 0 HD21 LEU A 4 7.778 6.472 -4.777 1.00 0.02 H new ATOM 0 HD22 LEU A 4 8.957 5.232 -4.287 1.00 0.02 H new ATOM 0 HD23 LEU A 4 9.517 6.746 -5.036 1.00 0.02 H new ATOM 61 N THR A 5 13.285 4.966 -6.385 1.00 0.23 N ATOM 62 CA THR A 5 14.599 4.325 -6.671 1.00 0.31 C ATOM 63 C THR A 5 14.488 2.808 -6.508 1.00 0.37 C ATOM 64 O THR A 5 13.564 2.302 -5.902 1.00 0.39 O ATOM 65 CB THR A 5 15.647 4.862 -5.692 1.00 0.29 C ATOM 66 OG1 THR A 5 15.350 4.397 -4.383 1.00 0.29 O ATOM 67 CG2 THR A 5 15.629 6.392 -5.707 1.00 0.22 C ATOM 0 H THR A 5 13.174 5.317 -5.434 1.00 0.23 H new ATOM 0 HA THR A 5 14.894 4.555 -7.695 1.00 0.31 H new ATOM 0 HB THR A 5 16.635 4.511 -5.989 1.00 0.29 H new ATOM 0 HG1 THR A 5 16.020 4.738 -3.755 1.00 0.29 H new ATOM 0 HG21 THR A 5 16.376 6.772 -5.009 1.00 0.22 H new ATOM 0 HG22 THR A 5 15.856 6.749 -6.712 1.00 0.22 H new ATOM 0 HG23 THR A 5 14.642 6.747 -5.411 1.00 0.22 H new ATOM 75 N GLU A 6 15.421 2.078 -7.055 1.00 0.42 N ATOM 76 CA GLU A 6 15.373 0.593 -6.947 1.00 0.49 C ATOM 77 C GLU A 6 15.350 0.154 -5.476 1.00 0.49 C ATOM 78 O GLU A 6 14.646 -0.765 -5.110 1.00 0.53 O ATOM 79 CB GLU A 6 16.607 -0.002 -7.626 1.00 0.55 C ATOM 80 CG GLU A 6 16.498 0.182 -9.141 1.00 1.15 C ATOM 81 CD GLU A 6 17.740 -0.404 -9.814 1.00 1.06 C ATOM 82 OE1 GLU A 6 18.673 -0.737 -9.103 1.00 2.08 O ATOM 83 OE2 GLU A 6 17.736 -0.511 -11.029 1.00 0.89 O ATOM 0 H GLU A 6 16.217 2.448 -7.574 1.00 0.42 H new ATOM 0 HA GLU A 6 14.464 0.238 -7.434 1.00 0.49 H new ATOM 0 HB2 GLU A 6 17.509 0.484 -7.254 1.00 0.55 H new ATOM 0 HB3 GLU A 6 16.693 -1.061 -7.383 1.00 0.55 H new ATOM 0 HG2 GLU A 6 15.601 -0.312 -9.515 1.00 1.15 H new ATOM 0 HG3 GLU A 6 16.404 1.240 -9.384 1.00 1.15 H new ATOM 90 N GLU A 7 16.108 0.797 -4.630 1.00 0.47 N ATOM 91 CA GLU A 7 16.117 0.404 -3.188 1.00 0.49 C ATOM 92 C GLU A 7 14.754 0.707 -2.559 1.00 0.46 C ATOM 93 O GLU A 7 14.225 -0.080 -1.800 1.00 0.56 O ATOM 94 CB GLU A 7 17.197 1.204 -2.453 1.00 0.46 C ATOM 95 CG GLU A 7 18.582 0.732 -2.902 1.00 0.60 C ATOM 96 CD GLU A 7 18.839 -0.681 -2.373 1.00 1.95 C ATOM 97 OE1 GLU A 7 18.814 -0.854 -1.166 1.00 3.20 O ATOM 98 OE2 GLU A 7 19.055 -1.566 -3.185 1.00 2.18 O ATOM 0 H GLU A 7 16.721 1.576 -4.872 1.00 0.47 H new ATOM 0 HA GLU A 7 16.324 -0.663 -3.107 1.00 0.49 H new ATOM 0 HB2 GLU A 7 17.080 2.268 -2.660 1.00 0.46 H new ATOM 0 HB3 GLU A 7 17.089 1.075 -1.376 1.00 0.46 H new ATOM 0 HG2 GLU A 7 18.645 0.741 -3.990 1.00 0.60 H new ATOM 0 HG3 GLU A 7 19.347 1.414 -2.532 1.00 0.60 H new ATOM 105 N GLN A 8 14.172 1.838 -2.869 1.00 0.33 N ATOM 106 CA GLN A 8 12.840 2.165 -2.282 1.00 0.30 C ATOM 107 C GLN A 8 11.829 1.132 -2.774 1.00 0.29 C ATOM 108 O GLN A 8 10.957 0.705 -2.042 1.00 0.28 O ATOM 109 CB GLN A 8 12.406 3.568 -2.707 1.00 0.30 C ATOM 110 CG GLN A 8 13.285 4.605 -2.008 1.00 0.29 C ATOM 111 CD GLN A 8 12.878 6.006 -2.466 1.00 0.34 C ATOM 112 OE1 GLN A 8 12.329 6.172 -3.537 1.00 0.59 O ATOM 113 NE2 GLN A 8 13.124 7.030 -1.694 1.00 0.97 N ATOM 0 H GLN A 8 14.558 2.542 -3.497 1.00 0.33 H new ATOM 0 HA GLN A 8 12.898 2.141 -1.194 1.00 0.30 H new ATOM 0 HB2 GLN A 8 12.489 3.674 -3.789 1.00 0.30 H new ATOM 0 HB3 GLN A 8 11.359 3.730 -2.450 1.00 0.30 H new ATOM 0 HG2 GLN A 8 13.179 4.519 -0.927 1.00 0.29 H new ATOM 0 HG3 GLN A 8 14.335 4.425 -2.241 1.00 0.29 H new ATOM 0 HE21 GLN A 8 13.585 6.892 -0.795 1.00 0.97 H new ATOM 0 HE22 GLN A 8 12.855 7.968 -1.990 1.00 0.97 H new ATOM 122 N ILE A 9 11.937 0.725 -4.012 1.00 0.30 N ATOM 123 CA ILE A 9 10.979 -0.279 -4.537 1.00 0.29 C ATOM 124 C ILE A 9 11.196 -1.602 -3.806 1.00 0.26 C ATOM 125 O ILE A 9 10.257 -2.279 -3.438 1.00 0.25 O ATOM 126 CB ILE A 9 11.179 -0.472 -6.046 1.00 0.29 C ATOM 127 CG1 ILE A 9 10.822 0.825 -6.781 1.00 0.36 C ATOM 128 CG2 ILE A 9 10.273 -1.605 -6.541 1.00 0.29 C ATOM 129 CD1 ILE A 9 11.287 0.732 -8.236 1.00 0.36 C ATOM 0 H ILE A 9 12.644 1.045 -4.674 1.00 0.30 H new ATOM 0 HA ILE A 9 9.960 0.071 -4.370 1.00 0.29 H new ATOM 0 HB ILE A 9 12.220 -0.726 -6.244 1.00 0.29 H new ATOM 0 HG12 ILE A 9 9.746 0.993 -6.742 1.00 0.36 H new ATOM 0 HG13 ILE A 9 11.295 1.676 -6.290 1.00 0.36 H new ATOM 0 HG21 ILE A 9 10.415 -1.742 -7.613 1.00 0.29 H new ATOM 0 HG22 ILE A 9 10.527 -2.528 -6.020 1.00 0.29 H new ATOM 0 HG23 ILE A 9 9.232 -1.351 -6.342 1.00 0.29 H new ATOM 0 HD11 ILE A 9 11.033 1.654 -8.759 1.00 0.36 H new ATOM 0 HD12 ILE A 9 12.367 0.584 -8.264 1.00 0.36 H new ATOM 0 HD13 ILE A 9 10.793 -0.109 -8.723 1.00 0.36 H new ATOM 141 N ALA A 10 12.424 -1.983 -3.597 1.00 0.25 N ATOM 142 CA ALA A 10 12.689 -3.265 -2.900 1.00 0.22 C ATOM 143 C ALA A 10 12.122 -3.225 -1.468 1.00 0.20 C ATOM 144 O ALA A 10 11.413 -4.119 -1.059 1.00 0.30 O ATOM 145 CB ALA A 10 14.212 -3.518 -2.874 1.00 0.25 C ATOM 0 H ALA A 10 13.253 -1.461 -3.879 1.00 0.25 H new ATOM 0 HA ALA A 10 12.197 -4.078 -3.433 1.00 0.22 H new ATOM 0 HB1 ALA A 10 14.416 -4.459 -2.363 1.00 0.25 H new ATOM 0 HB2 ALA A 10 14.590 -3.570 -3.895 1.00 0.25 H new ATOM 0 HB3 ALA A 10 14.707 -2.703 -2.345 1.00 0.25 H new ATOM 151 N GLU A 11 12.423 -2.208 -0.700 1.00 0.16 N ATOM 152 CA GLU A 11 11.895 -2.152 0.693 1.00 0.16 C ATOM 153 C GLU A 11 10.362 -2.257 0.645 1.00 0.12 C ATOM 154 O GLU A 11 9.756 -2.937 1.449 1.00 0.12 O ATOM 155 CB GLU A 11 12.336 -0.817 1.341 1.00 0.23 C ATOM 156 CG GLU A 11 12.901 -1.064 2.743 1.00 0.85 C ATOM 157 CD GLU A 11 13.331 0.266 3.366 1.00 1.20 C ATOM 158 OE1 GLU A 11 13.351 1.255 2.651 1.00 1.92 O ATOM 159 OE2 GLU A 11 13.631 0.274 4.548 1.00 1.54 O ATOM 0 H GLU A 11 13.008 -1.420 -0.977 1.00 0.16 H new ATOM 0 HA GLU A 11 12.285 -2.977 1.289 1.00 0.16 H new ATOM 0 HB2 GLU A 11 13.090 -0.335 0.718 1.00 0.23 H new ATOM 0 HB3 GLU A 11 11.487 -0.136 1.399 1.00 0.23 H new ATOM 0 HG2 GLU A 11 12.149 -1.544 3.369 1.00 0.85 H new ATOM 0 HG3 GLU A 11 13.752 -1.743 2.689 1.00 0.85 H new ATOM 166 N PHE A 12 9.731 -1.601 -0.297 1.00 0.11 N ATOM 167 CA PHE A 12 8.243 -1.688 -0.383 1.00 0.07 C ATOM 168 C PHE A 12 7.839 -3.124 -0.706 1.00 0.04 C ATOM 169 O PHE A 12 6.883 -3.642 -0.161 1.00 0.06 O ATOM 170 CB PHE A 12 7.696 -0.770 -1.480 1.00 0.04 C ATOM 171 CG PHE A 12 8.161 0.672 -1.331 1.00 0.13 C ATOM 172 CD1 PHE A 12 8.452 1.236 -0.073 1.00 2.03 C ATOM 173 CD2 PHE A 12 8.280 1.460 -2.484 1.00 2.23 C ATOM 174 CE1 PHE A 12 8.859 2.573 0.016 1.00 1.99 C ATOM 175 CE2 PHE A 12 8.688 2.793 -2.390 1.00 2.27 C ATOM 176 CZ PHE A 12 8.978 3.350 -1.141 1.00 0.30 C ATOM 0 H PHE A 12 10.177 -1.015 -1.003 1.00 0.11 H new ATOM 0 HA PHE A 12 7.830 -1.376 0.576 1.00 0.07 H new ATOM 0 HB2 PHE A 12 8.009 -1.149 -2.453 1.00 0.04 H new ATOM 0 HB3 PHE A 12 6.607 -0.799 -1.462 1.00 0.04 H new ATOM 0 HD1 PHE A 12 8.361 0.638 0.822 1.00 2.03 H new ATOM 0 HD2 PHE A 12 8.055 1.034 -3.451 1.00 2.23 H new ATOM 0 HE1 PHE A 12 9.082 3.005 0.980 1.00 1.99 H new ATOM 0 HE2 PHE A 12 8.779 3.394 -3.283 1.00 2.27 H new ATOM 0 HZ PHE A 12 9.294 4.380 -1.069 1.00 0.30 H new ATOM 186 N LYS A 13 8.531 -3.771 -1.595 1.00 0.04 N ATOM 187 CA LYS A 13 8.155 -5.163 -1.958 1.00 0.04 C ATOM 188 C LYS A 13 8.322 -6.109 -0.766 1.00 0.06 C ATOM 189 O LYS A 13 7.482 -6.952 -0.521 1.00 0.10 O ATOM 190 CB LYS A 13 9.047 -5.632 -3.115 1.00 0.06 C ATOM 191 CG LYS A 13 8.382 -6.811 -3.837 1.00 0.14 C ATOM 192 CD LYS A 13 9.240 -7.245 -5.042 1.00 0.04 C ATOM 193 CE LYS A 13 8.356 -7.890 -6.115 1.00 0.14 C ATOM 194 NZ LYS A 13 9.203 -8.720 -7.018 1.00 0.79 N ATOM 0 H LYS A 13 9.342 -3.397 -2.088 1.00 0.04 H new ATOM 0 HA LYS A 13 7.107 -5.177 -2.257 1.00 0.04 H new ATOM 0 HB2 LYS A 13 9.213 -4.812 -3.814 1.00 0.06 H new ATOM 0 HB3 LYS A 13 10.024 -5.930 -2.735 1.00 0.06 H new ATOM 0 HG2 LYS A 13 8.259 -7.647 -3.148 1.00 0.14 H new ATOM 0 HG3 LYS A 13 7.385 -6.526 -4.174 1.00 0.14 H new ATOM 0 HD2 LYS A 13 9.759 -6.382 -5.458 1.00 0.04 H new ATOM 0 HD3 LYS A 13 10.005 -7.951 -4.718 1.00 0.04 H new ATOM 0 HE2 LYS A 13 7.589 -8.508 -5.648 1.00 0.14 H new ATOM 0 HE3 LYS A 13 7.840 -7.120 -6.688 1.00 0.14 H new ATOM 0 HZ1 LYS A 13 8.606 -9.159 -7.747 1.00 0.79 H new ATOM 0 HZ2 LYS A 13 9.919 -8.118 -7.473 1.00 0.79 H new ATOM 0 HZ3 LYS A 13 9.676 -9.463 -6.465 1.00 0.79 H new ATOM 208 N GLU A 14 9.386 -5.991 -0.027 1.00 0.06 N ATOM 209 CA GLU A 14 9.572 -6.905 1.135 1.00 0.09 C ATOM 210 C GLU A 14 8.426 -6.686 2.117 1.00 0.10 C ATOM 211 O GLU A 14 7.834 -7.621 2.627 1.00 0.18 O ATOM 212 CB GLU A 14 10.891 -6.584 1.842 1.00 0.11 C ATOM 213 CG GLU A 14 12.044 -6.764 0.863 1.00 0.26 C ATOM 214 CD GLU A 14 13.369 -6.464 1.567 1.00 0.79 C ATOM 215 OE1 GLU A 14 13.338 -5.799 2.589 1.00 0.55 O ATOM 216 OE2 GLU A 14 14.393 -6.906 1.071 1.00 2.01 O ATOM 0 H GLU A 14 10.130 -5.309 -0.173 1.00 0.06 H new ATOM 0 HA GLU A 14 9.588 -7.938 0.787 1.00 0.09 H new ATOM 0 HB2 GLU A 14 10.875 -5.561 2.219 1.00 0.11 H new ATOM 0 HB3 GLU A 14 11.024 -7.239 2.703 1.00 0.11 H new ATOM 0 HG2 GLU A 14 12.049 -7.783 0.476 1.00 0.26 H new ATOM 0 HG3 GLU A 14 11.916 -6.099 0.009 1.00 0.26 H new ATOM 223 N ALA A 15 8.107 -5.449 2.385 1.00 0.03 N ATOM 224 CA ALA A 15 7.000 -5.159 3.338 1.00 0.08 C ATOM 225 C ALA A 15 5.694 -5.696 2.747 1.00 0.11 C ATOM 226 O ALA A 15 4.876 -6.266 3.439 1.00 0.16 O ATOM 227 CB ALA A 15 6.900 -3.649 3.590 1.00 0.10 C ATOM 0 H ALA A 15 8.564 -4.629 1.986 1.00 0.03 H new ATOM 0 HA ALA A 15 7.194 -5.646 4.294 1.00 0.08 H new ATOM 0 HB1 ALA A 15 6.087 -3.450 4.288 1.00 0.10 H new ATOM 0 HB2 ALA A 15 7.838 -3.288 4.012 1.00 0.10 H new ATOM 0 HB3 ALA A 15 6.704 -3.135 2.649 1.00 0.10 H new ATOM 233 N PHE A 16 5.496 -5.516 1.469 1.00 0.07 N ATOM 234 CA PHE A 16 4.256 -6.002 0.806 1.00 0.08 C ATOM 235 C PHE A 16 4.197 -7.521 0.884 1.00 0.09 C ATOM 236 O PHE A 16 3.149 -8.106 1.073 1.00 0.14 O ATOM 237 CB PHE A 16 4.299 -5.559 -0.659 1.00 0.09 C ATOM 238 CG PHE A 16 2.977 -5.811 -1.341 1.00 0.07 C ATOM 239 CD1 PHE A 16 2.735 -7.042 -1.965 1.00 0.11 C ATOM 240 CD2 PHE A 16 2.006 -4.803 -1.377 1.00 0.05 C ATOM 241 CE1 PHE A 16 1.522 -7.264 -2.625 1.00 0.11 C ATOM 242 CE2 PHE A 16 0.790 -5.027 -2.033 1.00 0.04 C ATOM 243 CZ PHE A 16 0.551 -6.256 -2.658 1.00 0.07 C ATOM 0 H PHE A 16 6.153 -5.045 0.848 1.00 0.07 H new ATOM 0 HA PHE A 16 3.374 -5.593 1.299 1.00 0.08 H new ATOM 0 HB2 PHE A 16 4.544 -4.498 -0.714 1.00 0.09 H new ATOM 0 HB3 PHE A 16 5.090 -6.097 -1.182 1.00 0.09 H new ATOM 0 HD1 PHE A 16 3.485 -7.819 -1.936 1.00 0.11 H new ATOM 0 HD2 PHE A 16 2.195 -3.853 -0.899 1.00 0.05 H new ATOM 0 HE1 PHE A 16 1.335 -8.211 -3.108 1.00 0.11 H new ATOM 0 HE2 PHE A 16 0.038 -4.253 -2.057 1.00 0.04 H new ATOM 0 HZ PHE A 16 -0.386 -6.428 -3.168 1.00 0.07 H new ATOM 253 N SER A 17 5.307 -8.166 0.697 1.00 0.20 N ATOM 254 CA SER A 17 5.320 -9.648 0.712 1.00 0.22 C ATOM 255 C SER A 17 4.917 -10.233 2.071 1.00 0.20 C ATOM 256 O SER A 17 4.325 -11.290 2.160 1.00 0.21 O ATOM 257 CB SER A 17 6.727 -10.129 0.365 1.00 0.32 C ATOM 258 OG SER A 17 7.644 -9.628 1.329 1.00 1.06 O ATOM 0 H SER A 17 6.213 -7.727 0.533 1.00 0.20 H new ATOM 0 HA SER A 17 4.588 -9.990 -0.019 1.00 0.22 H new ATOM 0 HB2 SER A 17 6.758 -11.218 0.348 1.00 0.32 H new ATOM 0 HB3 SER A 17 7.006 -9.787 -0.632 1.00 0.32 H new ATOM 0 HG SER A 17 7.289 -8.802 1.720 1.00 1.06 H new ATOM 264 N LEU A 18 5.257 -9.536 3.134 1.00 0.23 N ATOM 265 CA LEU A 18 4.933 -10.007 4.519 1.00 0.23 C ATOM 266 C LEU A 18 3.419 -10.207 4.682 1.00 0.18 C ATOM 267 O LEU A 18 2.989 -11.031 5.465 1.00 0.20 O ATOM 268 CB LEU A 18 5.389 -8.933 5.541 1.00 0.26 C ATOM 269 CG LEU A 18 6.874 -9.088 5.914 1.00 0.18 C ATOM 270 CD1 LEU A 18 7.343 -7.838 6.678 1.00 0.27 C ATOM 271 CD2 LEU A 18 7.062 -10.312 6.824 1.00 0.12 C ATOM 0 H LEU A 18 5.754 -8.646 3.097 1.00 0.23 H new ATOM 0 HA LEU A 18 5.446 -10.953 4.691 1.00 0.23 H new ATOM 0 HB2 LEU A 18 5.222 -7.940 5.123 1.00 0.26 H new ATOM 0 HB3 LEU A 18 4.779 -9.007 6.441 1.00 0.26 H new ATOM 0 HG LEU A 18 7.455 -9.214 5.000 1.00 0.18 H new ATOM 0 HD11 LEU A 18 8.395 -7.947 6.943 1.00 0.27 H new ATOM 0 HD12 LEU A 18 7.217 -6.958 6.048 1.00 0.27 H new ATOM 0 HD13 LEU A 18 6.750 -7.723 7.586 1.00 0.27 H new ATOM 0 HD21 LEU A 18 8.116 -10.414 7.083 1.00 0.12 H new ATOM 0 HD22 LEU A 18 6.476 -10.183 7.734 1.00 0.12 H new ATOM 0 HD23 LEU A 18 6.728 -11.209 6.302 1.00 0.12 H new ATOM 283 N PHE A 19 2.610 -9.445 3.986 1.00 0.15 N ATOM 284 CA PHE A 19 1.125 -9.578 4.146 1.00 0.11 C ATOM 285 C PHE A 19 0.532 -10.361 2.975 1.00 0.07 C ATOM 286 O PHE A 19 -0.668 -10.450 2.812 1.00 0.07 O ATOM 287 CB PHE A 19 0.518 -8.187 4.277 1.00 0.10 C ATOM 288 CG PHE A 19 1.118 -7.564 5.510 1.00 0.06 C ATOM 289 CD1 PHE A 19 2.403 -7.020 5.453 1.00 0.07 C ATOM 290 CD2 PHE A 19 0.409 -7.564 6.715 1.00 0.08 C ATOM 291 CE1 PHE A 19 2.985 -6.472 6.601 1.00 0.04 C ATOM 292 CE2 PHE A 19 0.988 -7.011 7.865 1.00 0.08 C ATOM 293 CZ PHE A 19 2.278 -6.467 7.806 1.00 0.02 C ATOM 0 H PHE A 19 2.911 -8.738 3.315 1.00 0.15 H new ATOM 0 HA PHE A 19 0.891 -10.140 5.050 1.00 0.11 H new ATOM 0 HB2 PHE A 19 0.736 -7.585 3.395 1.00 0.10 H new ATOM 0 HB3 PHE A 19 -0.567 -8.245 4.362 1.00 0.10 H new ATOM 0 HD1 PHE A 19 2.948 -7.022 4.521 1.00 0.07 H new ATOM 0 HD2 PHE A 19 -0.583 -7.989 6.759 1.00 0.08 H new ATOM 0 HE1 PHE A 19 3.980 -6.053 6.556 1.00 0.04 H new ATOM 0 HE2 PHE A 19 0.441 -7.004 8.796 1.00 0.08 H new ATOM 0 HZ PHE A 19 2.726 -6.044 8.693 1.00 0.02 H new ATOM 303 N ASP A 20 1.374 -10.997 2.210 1.00 0.06 N ATOM 304 CA ASP A 20 0.891 -11.863 1.097 1.00 0.05 C ATOM 305 C ASP A 20 0.959 -13.295 1.630 1.00 0.06 C ATOM 306 O ASP A 20 1.956 -13.975 1.496 1.00 0.09 O ATOM 307 CB ASP A 20 1.816 -11.713 -0.114 1.00 0.09 C ATOM 308 CG ASP A 20 1.358 -12.653 -1.229 1.00 0.13 C ATOM 309 OD1 ASP A 20 0.423 -13.402 -0.999 1.00 1.13 O ATOM 310 OD2 ASP A 20 1.951 -12.610 -2.294 1.00 0.91 O ATOM 0 H ASP A 20 2.388 -10.954 2.309 1.00 0.06 H new ATOM 0 HA ASP A 20 -0.118 -11.596 0.781 1.00 0.05 H new ATOM 0 HB2 ASP A 20 1.805 -10.682 -0.467 1.00 0.09 H new ATOM 0 HB3 ASP A 20 2.843 -11.942 0.170 1.00 0.09 H new ATOM 315 N LYS A 21 -0.067 -13.720 2.311 1.00 0.05 N ATOM 316 CA LYS A 21 -0.047 -15.067 2.951 1.00 0.08 C ATOM 317 C LYS A 21 -0.170 -16.207 1.952 1.00 0.01 C ATOM 318 O LYS A 21 0.268 -17.306 2.232 1.00 0.02 O ATOM 319 CB LYS A 21 -1.195 -15.162 3.959 1.00 0.15 C ATOM 320 CG LYS A 21 -1.092 -14.023 4.983 1.00 0.16 C ATOM 321 CD LYS A 21 0.117 -14.240 5.907 1.00 0.20 C ATOM 322 CE LYS A 21 -0.061 -13.422 7.189 1.00 0.35 C ATOM 323 NZ LYS A 21 1.088 -13.674 8.104 1.00 2.14 N ATOM 0 H LYS A 21 -0.926 -13.189 2.454 1.00 0.05 H new ATOM 0 HA LYS A 21 0.921 -15.172 3.441 1.00 0.08 H new ATOM 0 HB2 LYS A 21 -2.151 -15.109 3.439 1.00 0.15 H new ATOM 0 HB3 LYS A 21 -1.163 -16.125 4.469 1.00 0.15 H new ATOM 0 HG2 LYS A 21 -0.996 -13.068 4.466 1.00 0.16 H new ATOM 0 HG3 LYS A 21 -2.006 -13.974 5.575 1.00 0.16 H new ATOM 0 HD2 LYS A 21 0.216 -15.298 6.150 1.00 0.20 H new ATOM 0 HD3 LYS A 21 1.034 -13.942 5.398 1.00 0.20 H new ATOM 0 HE2 LYS A 21 -0.123 -12.360 6.950 1.00 0.35 H new ATOM 0 HE3 LYS A 21 -0.996 -13.693 7.679 1.00 0.35 H new ATOM 0 HZ1 LYS A 21 0.967 -13.118 8.975 1.00 2.14 H new ATOM 0 HZ2 LYS A 21 1.127 -14.686 8.342 1.00 2.14 H new ATOM 0 HZ3 LYS A 21 1.973 -13.394 7.635 1.00 2.14 H new ATOM 337 N ASP A 22 -0.792 -16.009 0.827 1.00 0.05 N ATOM 338 CA ASP A 22 -0.969 -17.155 -0.125 1.00 0.12 C ATOM 339 C ASP A 22 0.086 -17.113 -1.227 1.00 0.17 C ATOM 340 O ASP A 22 0.103 -17.969 -2.089 1.00 0.24 O ATOM 341 CB ASP A 22 -2.359 -17.063 -0.758 1.00 0.17 C ATOM 342 CG ASP A 22 -3.423 -17.380 0.295 1.00 0.26 C ATOM 343 OD1 ASP A 22 -3.079 -18.002 1.287 1.00 0.97 O ATOM 344 OD2 ASP A 22 -4.563 -16.997 0.091 1.00 0.81 O ATOM 0 H ASP A 22 -1.184 -15.118 0.521 1.00 0.05 H new ATOM 0 HA ASP A 22 -0.860 -18.090 0.425 1.00 0.12 H new ATOM 0 HB2 ASP A 22 -2.520 -16.064 -1.163 1.00 0.17 H new ATOM 0 HB3 ASP A 22 -2.438 -17.761 -1.591 1.00 0.17 H new ATOM 349 N GLY A 23 0.971 -16.155 -1.237 1.00 0.16 N ATOM 350 CA GLY A 23 1.998 -16.122 -2.314 1.00 0.24 C ATOM 351 C GLY A 23 1.328 -15.772 -3.645 1.00 0.27 C ATOM 352 O GLY A 23 1.736 -16.230 -4.694 1.00 0.34 O ATOM 0 H GLY A 23 1.027 -15.401 -0.553 1.00 0.16 H new ATOM 0 HA2 GLY A 23 2.766 -15.386 -2.077 1.00 0.24 H new ATOM 0 HA3 GLY A 23 2.495 -17.089 -2.388 1.00 0.24 H new ATOM 356 N ASP A 24 0.304 -14.953 -3.612 1.00 0.23 N ATOM 357 CA ASP A 24 -0.396 -14.557 -4.863 1.00 0.28 C ATOM 358 C ASP A 24 0.075 -13.164 -5.309 1.00 0.25 C ATOM 359 O ASP A 24 -0.287 -12.687 -6.366 1.00 0.30 O ATOM 360 CB ASP A 24 -1.908 -14.560 -4.617 1.00 0.31 C ATOM 361 CG ASP A 24 -2.199 -14.152 -3.171 1.00 0.54 C ATOM 362 OD1 ASP A 24 -1.346 -13.520 -2.570 1.00 0.49 O ATOM 363 OD2 ASP A 24 -3.273 -14.476 -2.691 1.00 1.66 O ATOM 0 H ASP A 24 -0.076 -14.541 -2.760 1.00 0.23 H new ATOM 0 HA ASP A 24 -0.162 -15.268 -5.655 1.00 0.28 H new ATOM 0 HB2 ASP A 24 -2.399 -13.871 -5.305 1.00 0.31 H new ATOM 0 HB3 ASP A 24 -2.316 -15.552 -4.814 1.00 0.31 H new ATOM 368 N GLY A 25 0.896 -12.520 -4.521 1.00 0.17 N ATOM 369 CA GLY A 25 1.406 -11.176 -4.912 1.00 0.13 C ATOM 370 C GLY A 25 0.355 -10.093 -4.641 1.00 0.11 C ATOM 371 O GLY A 25 0.442 -9.001 -5.167 1.00 0.09 O ATOM 0 H GLY A 25 1.234 -12.868 -3.624 1.00 0.17 H new ATOM 0 HA2 GLY A 25 2.317 -10.952 -4.356 1.00 0.13 H new ATOM 0 HA3 GLY A 25 1.670 -11.176 -5.970 1.00 0.13 H new ATOM 375 N THR A 26 -0.648 -10.384 -3.839 1.00 0.12 N ATOM 376 CA THR A 26 -1.714 -9.365 -3.554 1.00 0.10 C ATOM 377 C THR A 26 -1.999 -9.285 -2.054 1.00 0.09 C ATOM 378 O THR A 26 -1.783 -10.222 -1.311 1.00 0.09 O ATOM 379 CB THR A 26 -3.004 -9.748 -4.283 1.00 0.13 C ATOM 380 OG1 THR A 26 -3.446 -11.019 -3.825 1.00 0.16 O ATOM 381 CG2 THR A 26 -2.745 -9.807 -5.789 1.00 0.13 C ATOM 0 H THR A 26 -0.773 -11.282 -3.371 1.00 0.12 H new ATOM 0 HA THR A 26 -1.360 -8.395 -3.903 1.00 0.10 H new ATOM 0 HB THR A 26 -3.771 -9.001 -4.079 1.00 0.13 H new ATOM 0 HG1 THR A 26 -4.273 -11.265 -4.290 1.00 0.16 H new ATOM 0 HG21 THR A 26 -3.665 -10.080 -6.306 1.00 0.13 H new ATOM 0 HG22 THR A 26 -2.408 -8.831 -6.139 1.00 0.13 H new ATOM 0 HG23 THR A 26 -1.977 -10.552 -5.997 1.00 0.13 H new ATOM 389 N ILE A 27 -2.511 -8.162 -1.620 1.00 0.08 N ATOM 390 CA ILE A 27 -2.856 -7.978 -0.179 1.00 0.06 C ATOM 391 C ILE A 27 -4.261 -7.387 -0.114 1.00 0.08 C ATOM 392 O ILE A 27 -4.718 -6.760 -1.049 1.00 0.11 O ATOM 393 CB ILE A 27 -1.854 -7.026 0.498 1.00 0.06 C ATOM 394 CG1 ILE A 27 -1.869 -5.655 -0.195 1.00 0.06 C ATOM 395 CG2 ILE A 27 -0.445 -7.627 0.421 1.00 0.07 C ATOM 396 CD1 ILE A 27 -0.912 -4.701 0.527 1.00 0.07 C ATOM 0 H ILE A 27 -2.707 -7.354 -2.211 1.00 0.08 H new ATOM 0 HA ILE A 27 -2.814 -8.934 0.344 1.00 0.06 H new ATOM 0 HB ILE A 27 -2.140 -6.895 1.542 1.00 0.06 H new ATOM 0 HG12 ILE A 27 -1.573 -5.761 -1.239 1.00 0.06 H new ATOM 0 HG13 ILE A 27 -2.879 -5.245 -0.190 1.00 0.06 H new ATOM 0 HG21 ILE A 27 0.265 -6.953 0.900 1.00 0.07 H new ATOM 0 HG22 ILE A 27 -0.432 -8.590 0.931 1.00 0.07 H new ATOM 0 HG23 ILE A 27 -0.165 -7.766 -0.623 1.00 0.07 H new ATOM 0 HD11 ILE A 27 -0.925 -3.730 0.033 1.00 0.07 H new ATOM 0 HD12 ILE A 27 -1.227 -4.585 1.564 1.00 0.07 H new ATOM 0 HD13 ILE A 27 0.098 -5.109 0.499 1.00 0.07 H new ATOM 408 N THR A 28 -4.960 -7.585 0.962 1.00 0.08 N ATOM 409 CA THR A 28 -6.341 -7.034 1.048 1.00 0.09 C ATOM 410 C THR A 28 -6.307 -5.568 1.476 1.00 0.06 C ATOM 411 O THR A 28 -5.336 -5.085 2.023 1.00 0.02 O ATOM 412 CB THR A 28 -7.145 -7.813 2.087 1.00 0.11 C ATOM 413 OG1 THR A 28 -6.864 -7.289 3.380 1.00 0.09 O ATOM 414 CG2 THR A 28 -6.769 -9.297 2.040 1.00 0.12 C ATOM 0 H THR A 28 -4.641 -8.100 1.782 1.00 0.08 H new ATOM 0 HA THR A 28 -6.802 -7.121 0.064 1.00 0.09 H new ATOM 0 HB THR A 28 -8.209 -7.714 1.870 1.00 0.11 H new ATOM 0 HG1 THR A 28 -7.378 -7.783 4.052 1.00 0.09 H new ATOM 0 HG21 THR A 28 -7.348 -9.843 2.785 1.00 0.12 H new ATOM 0 HG22 THR A 28 -6.985 -9.696 1.049 1.00 0.12 H new ATOM 0 HG23 THR A 28 -5.706 -9.410 2.253 1.00 0.12 H new ATOM 422 N THR A 29 -7.382 -4.865 1.243 1.00 0.08 N ATOM 423 CA THR A 29 -7.465 -3.435 1.641 1.00 0.06 C ATOM 424 C THR A 29 -7.334 -3.291 3.163 1.00 0.07 C ATOM 425 O THR A 29 -6.802 -2.318 3.659 1.00 0.06 O ATOM 426 CB THR A 29 -8.823 -2.880 1.193 1.00 0.07 C ATOM 427 OG1 THR A 29 -9.833 -3.844 1.456 1.00 0.08 O ATOM 428 CG2 THR A 29 -8.786 -2.574 -0.305 1.00 0.07 C ATOM 0 H THR A 29 -8.218 -5.229 0.786 1.00 0.08 H new ATOM 0 HA THR A 29 -6.653 -2.882 1.169 1.00 0.06 H new ATOM 0 HB THR A 29 -9.040 -1.963 1.741 1.00 0.07 H new ATOM 0 HG1 THR A 29 -10.703 -3.492 1.173 1.00 0.08 H new ATOM 0 HG21 THR A 29 -9.752 -2.180 -0.620 1.00 0.07 H new ATOM 0 HG22 THR A 29 -8.010 -1.836 -0.506 1.00 0.07 H new ATOM 0 HG23 THR A 29 -8.569 -3.488 -0.858 1.00 0.07 H new ATOM 436 N LYS A 30 -7.835 -4.235 3.907 1.00 0.10 N ATOM 437 CA LYS A 30 -7.765 -4.142 5.396 1.00 0.13 C ATOM 438 C LYS A 30 -6.314 -4.229 5.886 1.00 0.11 C ATOM 439 O LYS A 30 -6.013 -3.838 6.997 1.00 0.14 O ATOM 440 CB LYS A 30 -8.568 -5.295 5.999 1.00 0.17 C ATOM 441 CG LYS A 30 -10.056 -5.080 5.723 1.00 0.26 C ATOM 442 CD LYS A 30 -10.858 -6.233 6.326 1.00 0.39 C ATOM 443 CE LYS A 30 -12.350 -6.010 6.067 1.00 1.87 C ATOM 444 NZ LYS A 30 -12.812 -4.808 6.817 1.00 3.55 N ATOM 0 H LYS A 30 -8.293 -5.073 3.549 1.00 0.10 H new ATOM 0 HA LYS A 30 -8.176 -3.182 5.707 1.00 0.13 H new ATOM 0 HB2 LYS A 30 -8.241 -6.243 5.571 1.00 0.17 H new ATOM 0 HB3 LYS A 30 -8.391 -5.353 7.073 1.00 0.17 H new ATOM 0 HG2 LYS A 30 -10.383 -4.132 6.151 1.00 0.26 H new ATOM 0 HG3 LYS A 30 -10.233 -5.022 4.649 1.00 0.26 H new ATOM 0 HD2 LYS A 30 -10.540 -7.179 5.888 1.00 0.39 H new ATOM 0 HD3 LYS A 30 -10.670 -6.299 7.398 1.00 0.39 H new ATOM 0 HE2 LYS A 30 -12.528 -5.876 5.000 1.00 1.87 H new ATOM 0 HE3 LYS A 30 -12.919 -6.886 6.378 1.00 1.87 H new ATOM 0 HZ1 LYS A 30 -13.847 -4.834 6.911 1.00 3.55 H new ATOM 0 HZ2 LYS A 30 -12.379 -4.801 7.762 1.00 3.55 H new ATOM 0 HZ3 LYS A 30 -12.533 -3.949 6.302 1.00 3.55 H new ATOM 458 N GLU A 31 -5.415 -4.775 5.099 1.00 0.07 N ATOM 459 CA GLU A 31 -3.996 -4.921 5.575 1.00 0.08 C ATOM 460 C GLU A 31 -3.133 -3.776 5.032 1.00 0.08 C ATOM 461 O GLU A 31 -1.962 -3.678 5.340 1.00 0.17 O ATOM 462 CB GLU A 31 -3.427 -6.247 5.073 1.00 0.07 C ATOM 463 CG GLU A 31 -4.263 -7.405 5.618 1.00 0.10 C ATOM 464 CD GLU A 31 -3.881 -8.696 4.891 1.00 0.08 C ATOM 465 OE1 GLU A 31 -3.319 -8.601 3.812 1.00 0.25 O ATOM 466 OE2 GLU A 31 -4.154 -9.757 5.427 1.00 0.22 O ATOM 0 H GLU A 31 -5.597 -5.123 4.158 1.00 0.07 H new ATOM 0 HA GLU A 31 -3.987 -4.895 6.665 1.00 0.08 H new ATOM 0 HB2 GLU A 31 -3.429 -6.265 3.983 1.00 0.07 H new ATOM 0 HB3 GLU A 31 -2.390 -6.353 5.392 1.00 0.07 H new ATOM 0 HG2 GLU A 31 -4.096 -7.515 6.689 1.00 0.10 H new ATOM 0 HG3 GLU A 31 -5.324 -7.198 5.480 1.00 0.10 H new ATOM 473 N LEU A 32 -3.689 -2.912 4.230 1.00 0.08 N ATOM 474 CA LEU A 32 -2.873 -1.788 3.683 1.00 0.06 C ATOM 475 C LEU A 32 -2.344 -0.922 4.836 1.00 0.07 C ATOM 476 O LEU A 32 -1.169 -0.619 4.903 1.00 0.06 O ATOM 477 CB LEU A 32 -3.737 -0.945 2.726 1.00 0.05 C ATOM 478 CG LEU A 32 -2.910 0.204 2.101 1.00 0.03 C ATOM 479 CD1 LEU A 32 -2.150 -0.297 0.870 1.00 0.03 C ATOM 480 CD2 LEU A 32 -3.844 1.339 1.672 1.00 0.02 C ATOM 0 H LEU A 32 -4.664 -2.933 3.931 1.00 0.08 H new ATOM 0 HA LEU A 32 -2.022 -2.187 3.130 1.00 0.06 H new ATOM 0 HB2 LEU A 32 -4.138 -1.581 1.937 1.00 0.05 H new ATOM 0 HB3 LEU A 32 -4.589 -0.533 3.267 1.00 0.05 H new ATOM 0 HG LEU A 32 -2.200 0.564 2.846 1.00 0.03 H new ATOM 0 HD11 LEU A 32 -1.573 0.522 0.441 1.00 0.03 H new ATOM 0 HD12 LEU A 32 -1.476 -1.102 1.161 1.00 0.03 H new ATOM 0 HD13 LEU A 32 -2.860 -0.668 0.130 1.00 0.03 H new ATOM 0 HD21 LEU A 32 -3.258 2.146 1.232 1.00 0.02 H new ATOM 0 HD22 LEU A 32 -4.556 0.966 0.936 1.00 0.02 H new ATOM 0 HD23 LEU A 32 -4.384 1.714 2.541 1.00 0.02 H new ATOM 492 N GLY A 33 -3.197 -0.516 5.741 1.00 0.07 N ATOM 493 CA GLY A 33 -2.733 0.331 6.879 1.00 0.08 C ATOM 494 C GLY A 33 -1.587 -0.361 7.627 1.00 0.07 C ATOM 495 O GLY A 33 -0.590 0.254 7.947 1.00 0.08 O ATOM 0 H GLY A 33 -4.193 -0.734 5.741 1.00 0.07 H new ATOM 0 HA2 GLY A 33 -2.400 1.300 6.507 1.00 0.08 H new ATOM 0 HA3 GLY A 33 -3.561 0.519 7.562 1.00 0.08 H new ATOM 499 N THR A 34 -1.720 -1.627 7.926 1.00 0.07 N ATOM 500 CA THR A 34 -0.628 -2.325 8.672 1.00 0.07 C ATOM 501 C THR A 34 0.665 -2.297 7.848 1.00 0.06 C ATOM 502 O THR A 34 1.733 -2.049 8.370 1.00 0.06 O ATOM 503 CB THR A 34 -1.028 -3.773 8.961 1.00 0.09 C ATOM 504 OG1 THR A 34 -2.280 -3.791 9.631 1.00 0.14 O ATOM 505 CG2 THR A 34 0.036 -4.430 9.844 1.00 0.07 C ATOM 0 H THR A 34 -2.528 -2.204 7.690 1.00 0.07 H new ATOM 0 HA THR A 34 -0.462 -1.810 9.618 1.00 0.07 H new ATOM 0 HB THR A 34 -1.110 -4.323 8.024 1.00 0.09 H new ATOM 0 HG1 THR A 34 -2.539 -4.718 9.816 1.00 0.14 H new ATOM 0 HG21 THR A 34 -0.249 -5.462 10.050 1.00 0.07 H new ATOM 0 HG22 THR A 34 0.996 -4.415 9.329 1.00 0.07 H new ATOM 0 HG23 THR A 34 0.119 -3.882 10.783 1.00 0.07 H new ATOM 513 N VAL A 35 0.581 -2.523 6.561 1.00 0.06 N ATOM 514 CA VAL A 35 1.818 -2.475 5.724 1.00 0.07 C ATOM 515 C VAL A 35 2.401 -1.060 5.837 1.00 0.05 C ATOM 516 O VAL A 35 3.593 -0.869 5.977 1.00 0.10 O ATOM 517 CB VAL A 35 1.471 -2.775 4.257 1.00 0.11 C ATOM 518 CG1 VAL A 35 2.684 -2.478 3.370 1.00 0.09 C ATOM 519 CG2 VAL A 35 1.077 -4.248 4.102 1.00 0.16 C ATOM 0 H VAL A 35 -0.280 -2.736 6.058 1.00 0.06 H new ATOM 0 HA VAL A 35 2.538 -3.218 6.067 1.00 0.07 H new ATOM 0 HB VAL A 35 0.634 -2.145 3.955 1.00 0.11 H new ATOM 0 HG11 VAL A 35 2.436 -2.691 2.330 1.00 0.09 H new ATOM 0 HG12 VAL A 35 2.959 -1.428 3.469 1.00 0.09 H new ATOM 0 HG13 VAL A 35 3.522 -3.103 3.678 1.00 0.09 H new ATOM 0 HG21 VAL A 35 0.833 -4.452 3.059 1.00 0.16 H new ATOM 0 HG22 VAL A 35 1.909 -4.881 4.410 1.00 0.16 H new ATOM 0 HG23 VAL A 35 0.209 -4.460 4.726 1.00 0.16 H new ATOM 529 N MET A 36 1.547 -0.070 5.787 1.00 0.09 N ATOM 530 CA MET A 36 2.007 1.347 5.899 1.00 0.06 C ATOM 531 C MET A 36 2.698 1.565 7.254 1.00 0.04 C ATOM 532 O MET A 36 3.771 2.130 7.337 1.00 0.08 O ATOM 533 CB MET A 36 0.802 2.290 5.777 1.00 0.05 C ATOM 534 CG MET A 36 0.370 2.409 4.311 1.00 0.14 C ATOM 535 SD MET A 36 -0.824 3.758 4.146 1.00 1.20 S ATOM 536 CE MET A 36 -0.856 3.809 2.338 1.00 0.40 C ATOM 0 H MET A 36 0.540 -0.184 5.672 1.00 0.09 H new ATOM 0 HA MET A 36 2.715 1.559 5.098 1.00 0.06 H new ATOM 0 HB2 MET A 36 -0.026 1.914 6.378 1.00 0.05 H new ATOM 0 HB3 MET A 36 1.060 3.274 6.169 1.00 0.05 H new ATOM 0 HG2 MET A 36 1.238 2.597 3.679 1.00 0.14 H new ATOM 0 HG3 MET A 36 -0.074 1.472 3.974 1.00 0.14 H new ATOM 0 HE1 MET A 36 -1.570 4.564 2.008 1.00 0.40 H new ATOM 0 HE2 MET A 36 0.136 4.060 1.963 1.00 0.40 H new ATOM 0 HE3 MET A 36 -1.154 2.834 1.952 1.00 0.40 H new ATOM 546 N ARG A 37 2.084 1.100 8.318 1.00 0.09 N ATOM 547 CA ARG A 37 2.685 1.249 9.680 1.00 0.12 C ATOM 548 C ARG A 37 4.044 0.543 9.709 1.00 0.08 C ATOM 549 O ARG A 37 5.002 1.045 10.264 1.00 0.09 O ATOM 550 CB ARG A 37 1.756 0.598 10.714 1.00 0.23 C ATOM 551 CG ARG A 37 0.489 1.454 10.876 1.00 0.27 C ATOM 552 CD ARG A 37 -0.477 0.826 11.914 1.00 0.86 C ATOM 553 NE ARG A 37 -0.913 1.863 12.910 1.00 0.40 N ATOM 554 CZ ARG A 37 -0.049 2.548 13.612 1.00 0.76 C ATOM 555 NH1 ARG A 37 1.227 2.291 13.519 1.00 0.69 N ATOM 556 NH2 ARG A 37 -0.466 3.478 14.426 1.00 1.54 N ATOM 0 H ARG A 37 1.184 0.620 8.299 1.00 0.09 H new ATOM 0 HA ARG A 37 2.813 2.306 9.914 1.00 0.12 H new ATOM 0 HB2 ARG A 37 1.489 -0.409 10.395 1.00 0.23 H new ATOM 0 HB3 ARG A 37 2.269 0.504 11.671 1.00 0.23 H new ATOM 0 HG2 ARG A 37 0.764 2.460 11.192 1.00 0.27 H new ATOM 0 HG3 ARG A 37 -0.016 1.548 9.915 1.00 0.27 H new ATOM 0 HD2 ARG A 37 -1.347 0.410 11.407 1.00 0.86 H new ATOM 0 HD3 ARG A 37 0.016 0.002 12.429 1.00 0.86 H new ATOM 0 HE ARG A 37 -1.909 2.037 13.042 1.00 0.40 H new ATOM 0 HH11 ARG A 37 1.554 1.553 12.896 1.00 0.69 H new ATOM 0 HH12 ARG A 37 1.897 2.829 14.069 1.00 0.69 H new ATOM 0 HH21 ARG A 37 -1.464 3.669 14.514 1.00 1.54 H new ATOM 0 HH22 ARG A 37 0.206 4.014 14.975 1.00 1.54 H new ATOM 570 N SER A 38 4.145 -0.605 9.088 1.00 0.08 N ATOM 571 CA SER A 38 5.452 -1.321 9.055 1.00 0.10 C ATOM 572 C SER A 38 6.421 -0.524 8.175 1.00 0.10 C ATOM 573 O SER A 38 7.624 -0.639 8.308 1.00 0.13 O ATOM 574 CB SER A 38 5.275 -2.730 8.491 1.00 0.16 C ATOM 575 OG SER A 38 4.987 -2.646 7.102 1.00 0.13 O ATOM 0 H SER A 38 3.380 -1.075 8.604 1.00 0.08 H new ATOM 0 HA SER A 38 5.848 -1.407 10.067 1.00 0.10 H new ATOM 0 HB2 SER A 38 6.180 -3.315 8.652 1.00 0.16 H new ATOM 0 HB3 SER A 38 4.467 -3.244 9.011 1.00 0.16 H new ATOM 0 HG SER A 38 4.506 -1.812 6.917 1.00 0.13 H new ATOM 581 N LEU A 39 5.921 0.275 7.267 1.00 0.10 N ATOM 582 CA LEU A 39 6.835 1.058 6.383 1.00 0.16 C ATOM 583 C LEU A 39 7.267 2.357 7.081 1.00 0.14 C ATOM 584 O LEU A 39 8.126 3.068 6.597 1.00 0.18 O ATOM 585 CB LEU A 39 6.122 1.398 5.070 1.00 0.22 C ATOM 586 CG LEU A 39 6.026 0.153 4.174 1.00 0.26 C ATOM 587 CD1 LEU A 39 5.154 0.487 2.960 1.00 0.27 C ATOM 588 CD2 LEU A 39 7.429 -0.288 3.699 1.00 0.25 C ATOM 0 H LEU A 39 4.925 0.418 7.100 1.00 0.10 H new ATOM 0 HA LEU A 39 7.719 0.455 6.173 1.00 0.16 H new ATOM 0 HB2 LEU A 39 5.123 1.781 5.280 1.00 0.22 H new ATOM 0 HB3 LEU A 39 6.663 2.188 4.549 1.00 0.22 H new ATOM 0 HG LEU A 39 5.585 -0.665 4.743 1.00 0.26 H new ATOM 0 HD11 LEU A 39 5.077 -0.388 2.315 1.00 0.27 H new ATOM 0 HD12 LEU A 39 4.159 0.778 3.296 1.00 0.27 H new ATOM 0 HD13 LEU A 39 5.604 1.309 2.404 1.00 0.27 H new ATOM 0 HD21 LEU A 39 7.338 -1.171 3.066 1.00 0.25 H new ATOM 0 HD22 LEU A 39 7.891 0.519 3.131 1.00 0.25 H new ATOM 0 HD23 LEU A 39 8.049 -0.524 4.564 1.00 0.25 H new ATOM 600 N GLY A 40 6.700 2.667 8.225 1.00 0.09 N ATOM 601 CA GLY A 40 7.102 3.913 8.965 1.00 0.12 C ATOM 602 C GLY A 40 6.124 5.062 8.692 1.00 0.20 C ATOM 603 O GLY A 40 6.524 6.207 8.622 1.00 0.23 O ATOM 0 H GLY A 40 5.975 2.112 8.680 1.00 0.09 H new ATOM 0 HA2 GLY A 40 7.136 3.708 10.035 1.00 0.12 H new ATOM 0 HA3 GLY A 40 8.107 4.209 8.665 1.00 0.12 H new ATOM 607 N GLN A 41 4.853 4.780 8.549 1.00 0.21 N ATOM 608 CA GLN A 41 3.853 5.869 8.297 1.00 0.28 C ATOM 609 C GLN A 41 2.724 5.742 9.323 1.00 0.28 C ATOM 610 O GLN A 41 2.451 4.667 9.821 1.00 0.24 O ATOM 611 CB GLN A 41 3.276 5.712 6.886 1.00 0.29 C ATOM 612 CG GLN A 41 4.352 6.047 5.850 1.00 0.36 C ATOM 613 CD GLN A 41 3.861 5.658 4.452 1.00 0.90 C ATOM 614 OE1 GLN A 41 2.848 5.002 4.312 1.00 1.65 O ATOM 615 NE2 GLN A 41 4.542 6.039 3.405 1.00 1.77 N ATOM 0 H GLN A 41 4.461 3.839 8.596 1.00 0.21 H new ATOM 0 HA GLN A 41 4.332 6.844 8.385 1.00 0.28 H new ATOM 0 HB2 GLN A 41 2.921 4.692 6.739 1.00 0.29 H new ATOM 0 HB3 GLN A 41 2.417 6.370 6.758 1.00 0.29 H new ATOM 0 HG2 GLN A 41 4.582 7.112 5.882 1.00 0.36 H new ATOM 0 HG3 GLN A 41 5.274 5.514 6.084 1.00 0.36 H new ATOM 0 HE21 GLN A 41 5.392 6.590 3.523 1.00 1.77 H new ATOM 0 HE22 GLN A 41 4.223 5.786 2.470 1.00 1.77 H new ATOM 624 N ASN A 42 2.073 6.829 9.657 1.00 0.33 N ATOM 625 CA ASN A 42 0.965 6.804 10.663 1.00 0.33 C ATOM 626 C ASN A 42 -0.252 7.516 10.063 1.00 0.35 C ATOM 627 O ASN A 42 -0.462 8.690 10.292 1.00 0.40 O ATOM 628 CB ASN A 42 1.411 7.555 11.918 1.00 0.39 C ATOM 629 CG ASN A 42 0.410 7.298 13.045 1.00 0.41 C ATOM 630 OD1 ASN A 42 -0.278 6.296 13.046 1.00 1.24 O ATOM 631 ND2 ASN A 42 0.296 8.167 14.012 1.00 1.44 N ATOM 0 H ASN A 42 2.267 7.751 9.267 1.00 0.33 H new ATOM 0 HA ASN A 42 0.713 5.775 10.920 1.00 0.33 H new ATOM 0 HB2 ASN A 42 2.406 7.226 12.218 1.00 0.39 H new ATOM 0 HB3 ASN A 42 1.477 8.623 11.712 1.00 0.39 H new ATOM 0 HD21 ASN A 42 -0.370 8.005 14.767 1.00 1.44 H new ATOM 0 HD22 ASN A 42 0.873 9.008 14.012 1.00 1.44 H new ATOM 638 N PRO A 43 -1.029 6.823 9.275 1.00 0.32 N ATOM 639 CA PRO A 43 -2.221 7.409 8.600 1.00 0.34 C ATOM 640 C PRO A 43 -3.480 7.422 9.483 1.00 0.33 C ATOM 641 O PRO A 43 -3.664 6.558 10.317 1.00 0.34 O ATOM 642 CB PRO A 43 -2.406 6.468 7.403 1.00 0.33 C ATOM 643 CG PRO A 43 -1.976 5.129 7.908 1.00 0.28 C ATOM 644 CD PRO A 43 -0.865 5.394 8.933 1.00 0.27 C ATOM 0 HA PRO A 43 -2.075 8.458 8.341 1.00 0.34 H new ATOM 0 HB2 PRO A 43 -3.443 6.451 7.068 1.00 0.33 H new ATOM 0 HB3 PRO A 43 -1.802 6.784 6.553 1.00 0.33 H new ATOM 0 HG2 PRO A 43 -2.811 4.600 8.367 1.00 0.28 H new ATOM 0 HG3 PRO A 43 -1.612 4.504 7.093 1.00 0.28 H new ATOM 0 HD2 PRO A 43 -0.972 4.758 9.812 1.00 0.27 H new ATOM 0 HD3 PRO A 43 0.121 5.194 8.514 1.00 0.27 H new ATOM 652 N THR A 44 -4.361 8.374 9.297 1.00 0.33 N ATOM 653 CA THR A 44 -5.601 8.391 10.125 1.00 0.32 C ATOM 654 C THR A 44 -6.619 7.438 9.508 1.00 0.32 C ATOM 655 O THR A 44 -6.432 6.938 8.417 1.00 0.33 O ATOM 656 CB THR A 44 -6.200 9.796 10.182 1.00 0.31 C ATOM 657 OG1 THR A 44 -6.373 10.288 8.865 1.00 0.31 O ATOM 658 CG2 THR A 44 -5.265 10.722 10.963 1.00 0.38 C ATOM 0 H THR A 44 -4.276 9.129 8.617 1.00 0.33 H new ATOM 0 HA THR A 44 -5.350 8.080 11.139 1.00 0.32 H new ATOM 0 HB THR A 44 -7.167 9.760 10.683 1.00 0.31 H new ATOM 0 HG1 THR A 44 -6.759 11.188 8.900 1.00 0.31 H new ATOM 0 HG21 THR A 44 -5.694 11.723 11.002 1.00 0.38 H new ATOM 0 HG22 THR A 44 -5.139 10.341 11.976 1.00 0.38 H new ATOM 0 HG23 THR A 44 -4.295 10.762 10.467 1.00 0.38 H new ATOM 666 N GLU A 45 -7.687 7.168 10.202 1.00 0.32 N ATOM 667 CA GLU A 45 -8.704 6.230 9.660 1.00 0.32 C ATOM 668 C GLU A 45 -9.345 6.816 8.397 1.00 0.25 C ATOM 669 O GLU A 45 -9.528 6.128 7.412 1.00 0.23 O ATOM 670 CB GLU A 45 -9.777 5.984 10.718 1.00 0.35 C ATOM 671 CG GLU A 45 -9.216 5.082 11.821 1.00 0.51 C ATOM 672 CD GLU A 45 -10.290 4.844 12.885 1.00 0.44 C ATOM 673 OE1 GLU A 45 -11.295 5.535 12.850 1.00 1.56 O ATOM 674 OE2 GLU A 45 -10.089 3.975 13.718 1.00 1.20 O ATOM 0 H GLU A 45 -7.899 7.557 11.121 1.00 0.32 H new ATOM 0 HA GLU A 45 -8.221 5.287 9.402 1.00 0.32 H new ATOM 0 HB2 GLU A 45 -10.107 6.932 11.143 1.00 0.35 H new ATOM 0 HB3 GLU A 45 -10.651 5.518 10.262 1.00 0.35 H new ATOM 0 HG2 GLU A 45 -8.892 4.131 11.398 1.00 0.51 H new ATOM 0 HG3 GLU A 45 -8.339 5.545 12.273 1.00 0.51 H new ATOM 681 N ALA A 46 -9.694 8.072 8.409 1.00 0.22 N ATOM 682 CA ALA A 46 -10.327 8.675 7.198 1.00 0.16 C ATOM 683 C ALA A 46 -9.344 8.629 6.023 1.00 0.18 C ATOM 684 O ALA A 46 -9.729 8.369 4.900 1.00 0.17 O ATOM 685 CB ALA A 46 -10.718 10.127 7.493 1.00 0.12 C ATOM 0 H ALA A 46 -9.570 8.706 9.199 1.00 0.22 H new ATOM 0 HA ALA A 46 -11.221 8.108 6.937 1.00 0.16 H new ATOM 0 HB1 ALA A 46 -11.180 10.566 6.609 1.00 0.12 H new ATOM 0 HB2 ALA A 46 -11.425 10.152 8.322 1.00 0.12 H new ATOM 0 HB3 ALA A 46 -9.828 10.697 7.758 1.00 0.12 H new ATOM 691 N GLU A 47 -8.079 8.859 6.263 1.00 0.22 N ATOM 692 CA GLU A 47 -7.097 8.799 5.141 1.00 0.27 C ATOM 693 C GLU A 47 -7.016 7.357 4.652 1.00 0.29 C ATOM 694 O GLU A 47 -6.896 7.100 3.473 1.00 0.32 O ATOM 695 CB GLU A 47 -5.714 9.241 5.613 1.00 0.32 C ATOM 696 CG GLU A 47 -5.715 10.742 5.899 1.00 0.32 C ATOM 697 CD GLU A 47 -4.324 11.169 6.371 1.00 0.59 C ATOM 698 OE1 GLU A 47 -3.520 10.295 6.648 1.00 0.97 O ATOM 699 OE2 GLU A 47 -4.086 12.363 6.444 1.00 0.46 O ATOM 0 H GLU A 47 -7.687 9.083 7.178 1.00 0.22 H new ATOM 0 HA GLU A 47 -7.422 9.464 4.341 1.00 0.27 H new ATOM 0 HB2 GLU A 47 -5.434 8.691 6.512 1.00 0.32 H new ATOM 0 HB3 GLU A 47 -4.969 9.008 4.852 1.00 0.32 H new ATOM 0 HG2 GLU A 47 -5.992 11.294 5.001 1.00 0.32 H new ATOM 0 HG3 GLU A 47 -6.458 10.978 6.661 1.00 0.32 H new ATOM 706 N LEU A 48 -7.094 6.406 5.548 1.00 0.30 N ATOM 707 CA LEU A 48 -7.033 4.977 5.127 1.00 0.33 C ATOM 708 C LEU A 48 -8.277 4.645 4.311 1.00 0.29 C ATOM 709 O LEU A 48 -8.201 3.988 3.297 1.00 0.31 O ATOM 710 CB LEU A 48 -6.984 4.059 6.358 1.00 0.36 C ATOM 711 CG LEU A 48 -5.610 4.133 7.044 1.00 0.35 C ATOM 712 CD1 LEU A 48 -5.678 3.389 8.385 1.00 0.49 C ATOM 713 CD2 LEU A 48 -4.527 3.489 6.155 1.00 0.65 C ATOM 0 H LEU A 48 -7.197 6.559 6.551 1.00 0.30 H new ATOM 0 HA LEU A 48 -6.134 4.821 4.530 1.00 0.33 H new ATOM 0 HB2 LEU A 48 -7.763 4.348 7.063 1.00 0.36 H new ATOM 0 HB3 LEU A 48 -7.191 3.031 6.059 1.00 0.36 H new ATOM 0 HG LEU A 48 -5.351 5.179 7.208 1.00 0.35 H new ATOM 0 HD11 LEU A 48 -4.707 3.437 8.877 1.00 0.49 H new ATOM 0 HD12 LEU A 48 -6.431 3.854 9.021 1.00 0.49 H new ATOM 0 HD13 LEU A 48 -5.945 2.347 8.210 1.00 0.49 H new ATOM 0 HD21 LEU A 48 -3.561 3.550 6.656 1.00 0.65 H new ATOM 0 HD22 LEU A 48 -4.777 2.443 5.976 1.00 0.65 H new ATOM 0 HD23 LEU A 48 -4.476 4.018 5.203 1.00 0.65 H new ATOM 725 N GLN A 49 -9.425 5.076 4.743 1.00 0.24 N ATOM 726 CA GLN A 49 -10.656 4.744 3.981 1.00 0.18 C ATOM 727 C GLN A 49 -10.590 5.357 2.584 1.00 0.18 C ATOM 728 O GLN A 49 -11.002 4.756 1.612 1.00 0.16 O ATOM 729 CB GLN A 49 -11.893 5.273 4.719 1.00 0.15 C ATOM 730 CG GLN A 49 -12.191 4.395 5.941 1.00 0.17 C ATOM 731 CD GLN A 49 -13.535 4.801 6.549 1.00 1.05 C ATOM 732 OE1 GLN A 49 -13.767 5.962 6.823 1.00 1.40 O ATOM 733 NE2 GLN A 49 -14.437 3.885 6.773 1.00 2.25 N ATOM 0 H GLN A 49 -9.564 5.638 5.582 1.00 0.24 H new ATOM 0 HA GLN A 49 -10.730 3.660 3.893 1.00 0.18 H new ATOM 0 HB2 GLN A 49 -11.726 6.303 5.033 1.00 0.15 H new ATOM 0 HB3 GLN A 49 -12.752 5.280 4.048 1.00 0.15 H new ATOM 0 HG2 GLN A 49 -12.214 3.345 5.650 1.00 0.17 H new ATOM 0 HG3 GLN A 49 -11.398 4.503 6.681 1.00 0.17 H new ATOM 0 HE21 GLN A 49 -14.242 2.911 6.543 1.00 2.25 H new ATOM 0 HE22 GLN A 49 -15.337 4.144 7.178 1.00 2.25 H new ATOM 742 N ASP A 50 -10.087 6.558 2.473 1.00 0.21 N ATOM 743 CA ASP A 50 -10.017 7.205 1.139 1.00 0.23 C ATOM 744 C ASP A 50 -9.048 6.412 0.268 1.00 0.26 C ATOM 745 O ASP A 50 -9.313 6.137 -0.886 1.00 0.27 O ATOM 746 CB ASP A 50 -9.544 8.654 1.280 1.00 0.25 C ATOM 747 CG ASP A 50 -9.708 9.380 -0.057 1.00 0.95 C ATOM 748 OD1 ASP A 50 -10.826 9.444 -0.540 1.00 1.73 O ATOM 749 OD2 ASP A 50 -8.712 9.859 -0.575 1.00 1.54 O ATOM 0 H ASP A 50 -9.724 7.114 3.248 1.00 0.21 H new ATOM 0 HA ASP A 50 -11.004 7.215 0.677 1.00 0.23 H new ATOM 0 HB2 ASP A 50 -10.120 9.161 2.054 1.00 0.25 H new ATOM 0 HB3 ASP A 50 -8.500 8.678 1.592 1.00 0.25 H new ATOM 754 N MET A 51 -7.935 6.022 0.811 1.00 0.31 N ATOM 755 CA MET A 51 -6.967 5.231 0.011 1.00 0.34 C ATOM 756 C MET A 51 -7.641 3.924 -0.400 1.00 0.30 C ATOM 757 O MET A 51 -7.381 3.382 -1.455 1.00 0.33 O ATOM 758 CB MET A 51 -5.732 4.933 0.857 1.00 0.40 C ATOM 759 CG MET A 51 -5.004 6.244 1.161 1.00 0.42 C ATOM 760 SD MET A 51 -4.135 6.804 -0.325 1.00 0.53 S ATOM 761 CE MET A 51 -3.946 8.539 0.156 1.00 0.48 C ATOM 0 H MET A 51 -7.653 6.216 1.772 1.00 0.31 H new ATOM 0 HA MET A 51 -6.661 5.788 -0.875 1.00 0.34 H new ATOM 0 HB2 MET A 51 -6.022 4.440 1.785 1.00 0.40 H new ATOM 0 HB3 MET A 51 -5.069 4.249 0.327 1.00 0.40 H new ATOM 0 HG2 MET A 51 -5.716 7.002 1.487 1.00 0.42 H new ATOM 0 HG3 MET A 51 -4.296 6.100 1.977 1.00 0.42 H new ATOM 0 HE1 MET A 51 -3.158 8.998 -0.441 1.00 0.48 H new ATOM 0 HE2 MET A 51 -4.884 9.068 -0.013 1.00 0.48 H new ATOM 0 HE3 MET A 51 -3.682 8.597 1.212 1.00 0.48 H new ATOM 771 N ILE A 52 -8.496 3.402 0.439 1.00 0.24 N ATOM 772 CA ILE A 52 -9.170 2.120 0.111 1.00 0.20 C ATOM 773 C ILE A 52 -10.210 2.334 -0.995 1.00 0.14 C ATOM 774 O ILE A 52 -10.319 1.551 -1.918 1.00 0.14 O ATOM 775 CB ILE A 52 -9.842 1.561 1.370 1.00 0.20 C ATOM 776 CG1 ILE A 52 -8.763 1.135 2.377 1.00 0.28 C ATOM 777 CG2 ILE A 52 -10.702 0.349 1.003 1.00 0.19 C ATOM 778 CD1 ILE A 52 -9.368 0.951 3.775 1.00 0.34 C ATOM 0 H ILE A 52 -8.754 3.811 1.337 1.00 0.24 H new ATOM 0 HA ILE A 52 -8.429 1.406 -0.248 1.00 0.20 H new ATOM 0 HB ILE A 52 -10.474 2.330 1.813 1.00 0.20 H new ATOM 0 HG12 ILE A 52 -8.301 0.204 2.050 1.00 0.28 H new ATOM 0 HG13 ILE A 52 -7.975 1.887 2.413 1.00 0.28 H new ATOM 0 HG21 ILE A 52 -11.178 -0.045 1.901 1.00 0.19 H new ATOM 0 HG22 ILE A 52 -11.468 0.650 0.289 1.00 0.19 H new ATOM 0 HG23 ILE A 52 -10.073 -0.422 0.558 1.00 0.19 H new ATOM 0 HD11 ILE A 52 -8.587 0.649 4.473 1.00 0.34 H new ATOM 0 HD12 ILE A 52 -9.808 1.891 4.108 1.00 0.34 H new ATOM 0 HD13 ILE A 52 -10.139 0.182 3.739 1.00 0.34 H new ATOM 790 N ASN A 53 -10.975 3.378 -0.905 1.00 0.12 N ATOM 791 CA ASN A 53 -12.008 3.646 -1.930 1.00 0.18 C ATOM 792 C ASN A 53 -11.366 3.960 -3.288 1.00 0.24 C ATOM 793 O ASN A 53 -11.977 3.760 -4.320 1.00 0.28 O ATOM 794 CB ASN A 53 -12.823 4.859 -1.459 1.00 0.27 C ATOM 795 CG ASN A 53 -13.848 4.427 -0.406 1.00 0.69 C ATOM 796 OD1 ASN A 53 -14.429 3.364 -0.505 1.00 1.12 O ATOM 797 ND2 ASN A 53 -14.094 5.213 0.606 1.00 1.92 N ATOM 0 H ASN A 53 -10.927 4.066 -0.154 1.00 0.12 H new ATOM 0 HA ASN A 53 -12.641 2.767 -2.054 1.00 0.18 H new ATOM 0 HB2 ASN A 53 -12.157 5.614 -1.041 1.00 0.27 H new ATOM 0 HB3 ASN A 53 -13.332 5.317 -2.307 1.00 0.27 H new ATOM 0 HD21 ASN A 53 -14.774 4.935 1.314 1.00 1.92 H new ATOM 0 HD22 ASN A 53 -13.606 6.105 0.689 1.00 1.92 H new ATOM 804 N GLU A 54 -10.162 4.473 -3.317 1.00 0.26 N ATOM 805 CA GLU A 54 -9.535 4.811 -4.624 1.00 0.34 C ATOM 806 C GLU A 54 -8.987 3.544 -5.290 1.00 0.36 C ATOM 807 O GLU A 54 -9.184 3.319 -6.467 1.00 0.37 O ATOM 808 CB GLU A 54 -8.393 5.812 -4.384 1.00 0.39 C ATOM 809 CG GLU A 54 -8.953 7.237 -4.272 1.00 0.62 C ATOM 810 CD GLU A 54 -10.118 7.273 -3.279 1.00 0.57 C ATOM 811 OE1 GLU A 54 -11.131 6.656 -3.561 1.00 0.90 O ATOM 812 OE2 GLU A 54 -9.980 7.927 -2.259 1.00 1.81 O ATOM 0 H GLU A 54 -9.591 4.670 -2.495 1.00 0.26 H new ATOM 0 HA GLU A 54 -10.282 5.254 -5.283 1.00 0.34 H new ATOM 0 HB2 GLU A 54 -7.857 5.551 -3.472 1.00 0.39 H new ATOM 0 HB3 GLU A 54 -7.675 5.759 -5.202 1.00 0.39 H new ATOM 0 HG2 GLU A 54 -8.168 7.919 -3.947 1.00 0.62 H new ATOM 0 HG3 GLU A 54 -9.289 7.581 -5.250 1.00 0.62 H new ATOM 819 N VAL A 55 -8.264 2.741 -4.565 1.00 0.37 N ATOM 820 CA VAL A 55 -7.656 1.516 -5.163 1.00 0.40 C ATOM 821 C VAL A 55 -8.701 0.465 -5.497 1.00 0.32 C ATOM 822 O VAL A 55 -8.467 -0.391 -6.326 1.00 0.32 O ATOM 823 CB VAL A 55 -6.651 0.934 -4.178 1.00 0.40 C ATOM 824 CG1 VAL A 55 -5.928 -0.244 -4.822 1.00 0.45 C ATOM 825 CG2 VAL A 55 -5.638 2.011 -3.793 1.00 0.54 C ATOM 0 H VAL A 55 -8.065 2.879 -3.574 1.00 0.37 H new ATOM 0 HA VAL A 55 -7.166 1.801 -6.094 1.00 0.40 H new ATOM 0 HB VAL A 55 -7.173 0.590 -3.285 1.00 0.40 H new ATOM 0 HG11 VAL A 55 -5.209 -0.660 -4.116 1.00 0.45 H new ATOM 0 HG12 VAL A 55 -6.653 -1.011 -5.095 1.00 0.45 H new ATOM 0 HG13 VAL A 55 -5.404 0.095 -5.716 1.00 0.45 H new ATOM 0 HG21 VAL A 55 -4.917 1.597 -3.088 1.00 0.54 H new ATOM 0 HG22 VAL A 55 -5.116 2.355 -4.686 1.00 0.54 H new ATOM 0 HG23 VAL A 55 -6.157 2.850 -3.330 1.00 0.54 H new ATOM 835 N ASP A 56 -9.835 0.507 -4.871 1.00 0.25 N ATOM 836 CA ASP A 56 -10.900 -0.516 -5.158 1.00 0.22 C ATOM 837 C ASP A 56 -12.074 0.156 -5.857 1.00 0.36 C ATOM 838 O ASP A 56 -13.220 0.005 -5.480 1.00 0.45 O ATOM 839 CB ASP A 56 -11.363 -1.162 -3.853 1.00 0.16 C ATOM 840 CG ASP A 56 -12.484 -2.143 -4.163 1.00 0.25 C ATOM 841 OD1 ASP A 56 -12.750 -2.339 -5.334 1.00 0.96 O ATOM 842 OD2 ASP A 56 -13.054 -2.683 -3.229 1.00 0.95 O ATOM 0 H ASP A 56 -10.083 1.203 -4.168 1.00 0.25 H new ATOM 0 HA ASP A 56 -10.494 -1.291 -5.808 1.00 0.22 H new ATOM 0 HB2 ASP A 56 -10.532 -1.678 -3.372 1.00 0.16 H new ATOM 0 HB3 ASP A 56 -11.711 -0.399 -3.157 1.00 0.16 H new ATOM 847 N ALA A 57 -11.779 0.914 -6.866 1.00 0.43 N ATOM 848 CA ALA A 57 -12.836 1.638 -7.611 1.00 0.56 C ATOM 849 C ALA A 57 -13.898 0.696 -8.179 1.00 0.50 C ATOM 850 O ALA A 57 -15.074 0.998 -8.213 1.00 0.63 O ATOM 851 CB ALA A 57 -12.189 2.399 -8.770 1.00 0.67 C ATOM 0 H ALA A 57 -10.832 1.066 -7.213 1.00 0.43 H new ATOM 0 HA ALA A 57 -13.328 2.315 -6.913 1.00 0.56 H new ATOM 0 HB1 ALA A 57 -12.957 2.936 -9.326 1.00 0.67 H new ATOM 0 HB2 ALA A 57 -11.461 3.109 -8.378 1.00 0.67 H new ATOM 0 HB3 ALA A 57 -11.687 1.694 -9.433 1.00 0.67 H new ATOM 857 N ASP A 58 -13.464 -0.448 -8.637 1.00 0.31 N ATOM 858 CA ASP A 58 -14.416 -1.433 -9.224 1.00 0.25 C ATOM 859 C ASP A 58 -15.143 -2.195 -8.107 1.00 0.34 C ATOM 860 O ASP A 58 -16.228 -2.712 -8.284 1.00 0.43 O ATOM 861 CB ASP A 58 -13.653 -2.421 -10.109 1.00 0.13 C ATOM 862 CG ASP A 58 -14.646 -3.344 -10.818 1.00 0.28 C ATOM 863 OD1 ASP A 58 -15.836 -3.174 -10.609 1.00 1.04 O ATOM 864 OD2 ASP A 58 -14.200 -4.206 -11.557 1.00 1.11 O ATOM 0 H ASP A 58 -12.488 -0.743 -8.629 1.00 0.31 H new ATOM 0 HA ASP A 58 -15.152 -0.900 -9.826 1.00 0.25 H new ATOM 0 HB2 ASP A 58 -13.055 -1.881 -10.843 1.00 0.13 H new ATOM 0 HB3 ASP A 58 -12.962 -3.009 -9.504 1.00 0.13 H new ATOM 869 N GLY A 59 -14.564 -2.175 -6.928 1.00 0.39 N ATOM 870 CA GLY A 59 -15.247 -2.806 -5.743 1.00 0.59 C ATOM 871 C GLY A 59 -14.720 -4.208 -5.366 1.00 0.63 C ATOM 872 O GLY A 59 -15.485 -4.995 -4.845 1.00 0.80 O ATOM 0 H GLY A 59 -13.656 -1.754 -6.732 1.00 0.39 H new ATOM 0 HA2 GLY A 59 -15.134 -2.147 -4.882 1.00 0.59 H new ATOM 0 HA3 GLY A 59 -16.314 -2.878 -5.952 1.00 0.59 H new ATOM 876 N ASN A 60 -13.475 -4.576 -5.629 1.00 0.57 N ATOM 877 CA ASN A 60 -13.034 -5.983 -5.276 1.00 0.74 C ATOM 878 C ASN A 60 -12.252 -6.027 -3.949 1.00 0.74 C ATOM 879 O ASN A 60 -11.795 -7.073 -3.539 1.00 1.36 O ATOM 880 CB ASN A 60 -12.179 -6.561 -6.406 1.00 0.76 C ATOM 881 CG ASN A 60 -11.176 -5.508 -6.882 1.00 2.30 C ATOM 882 OD1 ASN A 60 -11.042 -4.463 -6.277 1.00 3.32 O ATOM 883 ND2 ASN A 60 -10.461 -5.740 -7.949 1.00 3.48 N ATOM 0 H ASN A 60 -12.764 -3.985 -6.059 1.00 0.57 H new ATOM 0 HA ASN A 60 -13.932 -6.587 -5.149 1.00 0.74 H new ATOM 0 HB2 ASN A 60 -11.651 -7.449 -6.058 1.00 0.76 H new ATOM 0 HB3 ASN A 60 -12.815 -6.872 -7.234 1.00 0.76 H new ATOM 0 HD21 ASN A 60 -9.790 -5.044 -8.275 1.00 3.48 H new ATOM 0 HD22 ASN A 60 -10.573 -6.617 -8.457 1.00 3.48 H new ATOM 890 N GLY A 61 -12.143 -4.935 -3.248 1.00 0.12 N ATOM 891 CA GLY A 61 -11.448 -4.944 -1.920 1.00 0.13 C ATOM 892 C GLY A 61 -10.083 -5.659 -1.945 1.00 0.17 C ATOM 893 O GLY A 61 -9.711 -6.288 -0.975 1.00 0.28 O ATOM 0 H GLY A 61 -12.507 -4.026 -3.535 1.00 0.12 H new ATOM 0 HA2 GLY A 61 -11.305 -3.916 -1.587 1.00 0.13 H new ATOM 0 HA3 GLY A 61 -12.090 -5.430 -1.186 1.00 0.13 H new ATOM 897 N THR A 62 -9.314 -5.560 -3.003 1.00 0.13 N ATOM 898 CA THR A 62 -7.964 -6.229 -3.016 1.00 0.15 C ATOM 899 C THR A 62 -6.945 -5.306 -3.695 1.00 0.13 C ATOM 900 O THR A 62 -7.282 -4.529 -4.566 1.00 0.13 O ATOM 901 CB THR A 62 -8.023 -7.560 -3.767 1.00 0.21 C ATOM 902 OG1 THR A 62 -8.549 -7.350 -5.070 1.00 0.26 O ATOM 903 CG2 THR A 62 -8.900 -8.553 -3.001 1.00 0.42 C ATOM 0 H THR A 62 -9.555 -5.051 -3.853 1.00 0.13 H new ATOM 0 HA THR A 62 -7.664 -6.424 -1.987 1.00 0.15 H new ATOM 0 HB THR A 62 -7.017 -7.971 -3.850 1.00 0.21 H new ATOM 0 HG1 THR A 62 -8.584 -8.204 -5.550 1.00 0.26 H new ATOM 0 HG21 THR A 62 -8.937 -9.498 -3.542 1.00 0.42 H new ATOM 0 HG22 THR A 62 -8.480 -8.719 -2.009 1.00 0.42 H new ATOM 0 HG23 THR A 62 -9.908 -8.150 -2.906 1.00 0.42 H new ATOM 911 N ILE A 63 -5.696 -5.377 -3.283 1.00 0.11 N ATOM 912 CA ILE A 63 -4.632 -4.496 -3.874 1.00 0.10 C ATOM 913 C ILE A 63 -3.451 -5.344 -4.344 1.00 0.10 C ATOM 914 O ILE A 63 -2.951 -6.188 -3.626 1.00 0.10 O ATOM 915 CB ILE A 63 -4.137 -3.522 -2.802 1.00 0.10 C ATOM 916 CG1 ILE A 63 -5.353 -2.814 -2.186 1.00 0.10 C ATOM 917 CG2 ILE A 63 -3.160 -2.506 -3.423 1.00 0.11 C ATOM 918 CD1 ILE A 63 -4.916 -1.851 -1.081 1.00 0.12 C ATOM 0 H ILE A 63 -5.367 -6.013 -2.557 1.00 0.11 H new ATOM 0 HA ILE A 63 -5.050 -3.952 -4.721 1.00 0.10 H new ATOM 0 HB ILE A 63 -3.602 -4.061 -2.020 1.00 0.10 H new ATOM 0 HG12 ILE A 63 -5.892 -2.267 -2.960 1.00 0.10 H new ATOM 0 HG13 ILE A 63 -6.043 -3.553 -1.779 1.00 0.10 H new ATOM 0 HG21 ILE A 63 -2.813 -1.817 -2.653 1.00 0.11 H new ATOM 0 HG22 ILE A 63 -2.307 -3.035 -3.848 1.00 0.11 H new ATOM 0 HG23 ILE A 63 -3.668 -1.946 -4.208 1.00 0.11 H new ATOM 0 HD11 ILE A 63 -5.793 -1.360 -0.658 1.00 0.12 H new ATOM 0 HD12 ILE A 63 -4.398 -2.406 -0.299 1.00 0.12 H new ATOM 0 HD13 ILE A 63 -4.245 -1.100 -1.498 1.00 0.12 H new ATOM 930 N ASP A 64 -2.985 -5.094 -5.543 1.00 0.09 N ATOM 931 CA ASP A 64 -1.811 -5.844 -6.080 1.00 0.09 C ATOM 932 C ASP A 64 -0.566 -4.964 -5.910 1.00 0.09 C ATOM 933 O ASP A 64 -0.662 -3.793 -5.600 1.00 0.11 O ATOM 934 CB ASP A 64 -2.040 -6.193 -7.558 1.00 0.11 C ATOM 935 CG ASP A 64 -2.194 -4.909 -8.378 1.00 0.16 C ATOM 936 OD1 ASP A 64 -1.929 -3.848 -7.840 1.00 0.11 O ATOM 937 OD2 ASP A 64 -2.574 -5.011 -9.533 1.00 0.37 O ATOM 0 H ASP A 64 -3.373 -4.395 -6.177 1.00 0.09 H new ATOM 0 HA ASP A 64 -1.674 -6.780 -5.538 1.00 0.09 H new ATOM 0 HB2 ASP A 64 -1.202 -6.779 -7.937 1.00 0.11 H new ATOM 0 HB3 ASP A 64 -2.933 -6.810 -7.661 1.00 0.11 H new ATOM 942 N PHE A 65 0.603 -5.527 -6.052 1.00 0.07 N ATOM 943 CA PHE A 65 1.849 -4.734 -5.833 1.00 0.07 C ATOM 944 C PHE A 65 1.922 -3.442 -6.684 1.00 0.10 C ATOM 945 O PHE A 65 2.208 -2.393 -6.142 1.00 0.12 O ATOM 946 CB PHE A 65 3.091 -5.616 -6.064 1.00 0.06 C ATOM 947 CG PHE A 65 4.351 -4.876 -5.642 1.00 0.05 C ATOM 948 CD1 PHE A 65 4.498 -4.397 -4.325 1.00 1.89 C ATOM 949 CD2 PHE A 65 5.384 -4.673 -6.571 1.00 1.80 C ATOM 950 CE1 PHE A 65 5.665 -3.724 -3.952 1.00 1.87 C ATOM 951 CE2 PHE A 65 6.549 -4.001 -6.191 1.00 1.81 C ATOM 952 CZ PHE A 65 6.691 -3.527 -4.882 1.00 0.04 C ATOM 0 H PHE A 65 0.750 -6.503 -6.310 1.00 0.07 H new ATOM 0 HA PHE A 65 1.826 -4.403 -4.795 1.00 0.07 H new ATOM 0 HB2 PHE A 65 2.998 -6.542 -5.497 1.00 0.06 H new ATOM 0 HB3 PHE A 65 3.159 -5.892 -7.116 1.00 0.06 H new ATOM 0 HD1 PHE A 65 3.709 -4.550 -3.604 1.00 1.89 H new ATOM 0 HD2 PHE A 65 5.278 -5.037 -7.582 1.00 1.80 H new ATOM 0 HE1 PHE A 65 5.775 -3.355 -2.943 1.00 1.87 H new ATOM 0 HE2 PHE A 65 7.341 -3.847 -6.909 1.00 1.81 H new ATOM 0 HZ PHE A 65 7.593 -3.009 -4.590 1.00 0.04 H new ATOM 962 N PRO A 66 1.698 -3.470 -7.984 1.00 0.13 N ATOM 963 CA PRO A 66 1.788 -2.218 -8.813 1.00 0.16 C ATOM 964 C PRO A 66 0.793 -1.140 -8.356 1.00 0.17 C ATOM 965 O PRO A 66 1.126 0.028 -8.304 1.00 0.22 O ATOM 966 CB PRO A 66 1.479 -2.698 -10.246 1.00 0.18 C ATOM 967 CG PRO A 66 0.760 -4.000 -10.075 1.00 0.16 C ATOM 968 CD PRO A 66 1.339 -4.637 -8.814 1.00 0.14 C ATOM 0 HA PRO A 66 2.765 -1.742 -8.726 1.00 0.16 H new ATOM 0 HB2 PRO A 66 0.863 -1.975 -10.780 1.00 0.18 H new ATOM 0 HB3 PRO A 66 2.394 -2.826 -10.825 1.00 0.18 H new ATOM 0 HG2 PRO A 66 -0.314 -3.843 -9.975 1.00 0.16 H new ATOM 0 HG3 PRO A 66 0.908 -4.645 -10.941 1.00 0.16 H new ATOM 0 HD2 PRO A 66 0.612 -5.278 -8.316 1.00 0.14 H new ATOM 0 HD3 PRO A 66 2.208 -5.255 -9.037 1.00 0.14 H new ATOM 976 N GLU A 67 -0.409 -1.511 -7.987 1.00 0.15 N ATOM 977 CA GLU A 67 -1.366 -0.475 -7.500 1.00 0.16 C ATOM 978 C GLU A 67 -0.802 0.077 -6.188 1.00 0.15 C ATOM 979 O GLU A 67 -0.885 1.259 -5.918 1.00 0.17 O ATOM 980 CB GLU A 67 -2.760 -1.073 -7.274 1.00 0.18 C ATOM 981 CG GLU A 67 -3.387 -1.430 -8.622 1.00 0.26 C ATOM 982 CD GLU A 67 -4.665 -2.239 -8.389 1.00 0.34 C ATOM 983 OE1 GLU A 67 -4.831 -2.742 -7.290 1.00 0.17 O ATOM 984 OE2 GLU A 67 -5.454 -2.341 -9.314 1.00 0.60 O ATOM 0 H GLU A 67 -0.762 -2.468 -8.002 1.00 0.15 H new ATOM 0 HA GLU A 67 -1.476 0.316 -8.241 1.00 0.16 H new ATOM 0 HB2 GLU A 67 -2.689 -1.962 -6.647 1.00 0.18 H new ATOM 0 HB3 GLU A 67 -3.392 -0.360 -6.745 1.00 0.18 H new ATOM 0 HG2 GLU A 67 -3.615 -0.523 -9.182 1.00 0.26 H new ATOM 0 HG3 GLU A 67 -2.683 -2.006 -9.222 1.00 0.26 H new ATOM 991 N PHE A 68 -0.206 -0.760 -5.379 1.00 0.12 N ATOM 992 CA PHE A 68 0.383 -0.270 -4.103 1.00 0.13 C ATOM 993 C PHE A 68 1.546 0.672 -4.419 1.00 0.13 C ATOM 994 O PHE A 68 1.759 1.668 -3.756 1.00 0.16 O ATOM 995 CB PHE A 68 0.869 -1.468 -3.267 1.00 0.11 C ATOM 996 CG PHE A 68 1.457 -0.990 -1.964 1.00 0.10 C ATOM 997 CD1 PHE A 68 2.822 -0.683 -1.882 1.00 0.11 C ATOM 998 CD2 PHE A 68 0.641 -0.863 -0.836 1.00 0.09 C ATOM 999 CE1 PHE A 68 3.369 -0.246 -0.670 1.00 0.11 C ATOM 1000 CE2 PHE A 68 1.191 -0.424 0.379 1.00 0.09 C ATOM 1001 CZ PHE A 68 2.553 -0.117 0.459 1.00 0.10 C ATOM 0 H PHE A 68 -0.103 -1.760 -5.549 1.00 0.12 H new ATOM 0 HA PHE A 68 -0.368 0.272 -3.528 1.00 0.13 H new ATOM 0 HB2 PHE A 68 0.038 -2.146 -3.072 1.00 0.11 H new ATOM 0 HB3 PHE A 68 1.616 -2.032 -3.826 1.00 0.11 H new ATOM 0 HD1 PHE A 68 3.452 -0.784 -2.754 1.00 0.11 H new ATOM 0 HD2 PHE A 68 -0.410 -1.102 -0.899 1.00 0.09 H new ATOM 0 HE1 PHE A 68 4.421 -0.008 -0.606 1.00 0.11 H new ATOM 0 HE2 PHE A 68 0.562 -0.323 1.251 1.00 0.09 H new ATOM 0 HZ PHE A 68 2.976 0.220 1.394 1.00 0.10 H new ATOM 1011 N LEU A 69 2.307 0.346 -5.441 1.00 0.11 N ATOM 1012 CA LEU A 69 3.464 1.204 -5.813 1.00 0.12 C ATOM 1013 C LEU A 69 2.960 2.576 -6.295 1.00 0.15 C ATOM 1014 O LEU A 69 3.549 3.598 -6.003 1.00 0.17 O ATOM 1015 CB LEU A 69 4.306 0.537 -6.923 1.00 0.07 C ATOM 1016 CG LEU A 69 5.286 -0.494 -6.336 1.00 0.15 C ATOM 1017 CD1 LEU A 69 6.037 -1.179 -7.493 1.00 0.17 C ATOM 1018 CD2 LEU A 69 6.301 0.191 -5.392 1.00 0.24 C ATOM 0 H LEU A 69 2.171 -0.477 -6.028 1.00 0.11 H new ATOM 0 HA LEU A 69 4.094 1.336 -4.933 1.00 0.12 H new ATOM 0 HB2 LEU A 69 3.646 0.048 -7.639 1.00 0.07 H new ATOM 0 HB3 LEU A 69 4.861 1.299 -7.470 1.00 0.07 H new ATOM 0 HG LEU A 69 4.726 -1.231 -5.760 1.00 0.15 H new ATOM 0 HD11 LEU A 69 6.735 -1.913 -7.090 1.00 0.17 H new ATOM 0 HD12 LEU A 69 5.321 -1.679 -8.145 1.00 0.17 H new ATOM 0 HD13 LEU A 69 6.587 -0.430 -8.064 1.00 0.17 H new ATOM 0 HD21 LEU A 69 6.984 -0.556 -4.988 1.00 0.24 H new ATOM 0 HD22 LEU A 69 6.868 0.938 -5.948 1.00 0.24 H new ATOM 0 HD23 LEU A 69 5.768 0.675 -4.574 1.00 0.24 H new ATOM 1030 N THR A 70 1.880 2.605 -7.042 1.00 0.18 N ATOM 1031 CA THR A 70 1.359 3.909 -7.543 1.00 0.23 C ATOM 1032 C THR A 70 0.850 4.739 -6.358 1.00 0.26 C ATOM 1033 O THR A 70 1.050 5.936 -6.306 1.00 0.26 O ATOM 1034 CB THR A 70 0.226 3.674 -8.558 1.00 0.22 C ATOM 1035 OG1 THR A 70 0.763 3.070 -9.727 1.00 0.23 O ATOM 1036 CG2 THR A 70 -0.418 5.012 -8.926 1.00 0.22 C ATOM 0 H THR A 70 1.343 1.785 -7.323 1.00 0.18 H new ATOM 0 HA THR A 70 2.161 4.451 -8.044 1.00 0.23 H new ATOM 0 HB THR A 70 -0.527 3.019 -8.119 1.00 0.22 H new ATOM 0 HG1 THR A 70 0.045 2.917 -10.376 1.00 0.23 H new ATOM 0 HG21 THR A 70 -1.220 4.844 -9.645 1.00 0.22 H new ATOM 0 HG22 THR A 70 -0.826 5.478 -8.029 1.00 0.22 H new ATOM 0 HG23 THR A 70 0.333 5.668 -9.367 1.00 0.22 H new ATOM 1044 N MET A 71 0.214 4.122 -5.391 1.00 0.37 N ATOM 1045 CA MET A 71 -0.271 4.896 -4.209 1.00 0.42 C ATOM 1046 C MET A 71 0.952 5.443 -3.471 1.00 0.36 C ATOM 1047 O MET A 71 0.961 6.563 -3.001 1.00 0.30 O ATOM 1048 CB MET A 71 -1.091 3.999 -3.261 1.00 0.58 C ATOM 1049 CG MET A 71 -2.475 3.657 -3.877 1.00 0.43 C ATOM 1050 SD MET A 71 -3.788 4.016 -2.677 1.00 0.51 S ATOM 1051 CE MET A 71 -3.280 2.822 -1.415 1.00 0.41 C ATOM 0 H MET A 71 0.012 3.122 -5.370 1.00 0.37 H new ATOM 0 HA MET A 71 -0.918 5.707 -4.544 1.00 0.42 H new ATOM 0 HB2 MET A 71 -0.542 3.079 -3.059 1.00 0.58 H new ATOM 0 HB3 MET A 71 -1.229 4.504 -2.305 1.00 0.58 H new ATOM 0 HG2 MET A 71 -2.632 4.237 -4.786 1.00 0.43 H new ATOM 0 HG3 MET A 71 -2.507 2.605 -4.161 1.00 0.43 H new ATOM 0 HE1 MET A 71 -4.164 2.372 -0.963 1.00 0.41 H new ATOM 0 HE2 MET A 71 -2.671 2.043 -1.875 1.00 0.41 H new ATOM 0 HE3 MET A 71 -2.698 3.331 -0.646 1.00 0.41 H new ATOM 1061 N MET A 72 1.991 4.651 -3.371 1.00 0.39 N ATOM 1062 CA MET A 72 3.224 5.110 -2.671 1.00 0.37 C ATOM 1063 C MET A 72 3.819 6.314 -3.404 1.00 0.30 C ATOM 1064 O MET A 72 4.189 7.309 -2.812 1.00 0.29 O ATOM 1065 CB MET A 72 4.250 3.975 -2.643 1.00 0.44 C ATOM 1066 CG MET A 72 3.796 2.896 -1.659 1.00 0.52 C ATOM 1067 SD MET A 72 3.943 3.520 0.034 1.00 2.02 S ATOM 1068 CE MET A 72 5.682 3.089 0.291 1.00 0.71 C ATOM 0 H MET A 72 2.035 3.704 -3.746 1.00 0.39 H new ATOM 0 HA MET A 72 2.970 5.398 -1.651 1.00 0.37 H new ATOM 0 HB2 MET A 72 4.362 3.548 -3.640 1.00 0.44 H new ATOM 0 HB3 MET A 72 5.226 4.361 -2.350 1.00 0.44 H new ATOM 0 HG2 MET A 72 2.764 2.613 -1.865 1.00 0.52 H new ATOM 0 HG3 MET A 72 4.403 1.999 -1.781 1.00 0.52 H new ATOM 0 HE1 MET A 72 5.988 3.391 1.293 1.00 0.71 H new ATOM 0 HE2 MET A 72 5.810 2.012 0.182 1.00 0.71 H new ATOM 0 HE3 MET A 72 6.297 3.604 -0.447 1.00 0.71 H new ATOM 1078 N ALA A 73 3.928 6.202 -4.698 1.00 0.27 N ATOM 1079 CA ALA A 73 4.517 7.301 -5.513 1.00 0.24 C ATOM 1080 C ALA A 73 3.693 8.590 -5.371 1.00 0.26 C ATOM 1081 O ALA A 73 4.232 9.678 -5.328 1.00 0.24 O ATOM 1082 CB ALA A 73 4.566 6.868 -6.989 1.00 0.24 C ATOM 0 H ALA A 73 3.630 5.386 -5.232 1.00 0.27 H new ATOM 0 HA ALA A 73 5.526 7.503 -5.155 1.00 0.24 H new ATOM 0 HB1 ALA A 73 4.996 7.670 -7.589 1.00 0.24 H new ATOM 0 HB2 ALA A 73 5.180 5.973 -7.085 1.00 0.24 H new ATOM 0 HB3 ALA A 73 3.556 6.655 -7.339 1.00 0.24 H new ATOM 1088 N ARG A 74 2.391 8.479 -5.309 1.00 0.33 N ATOM 1089 CA ARG A 74 1.540 9.699 -5.183 1.00 0.37 C ATOM 1090 C ARG A 74 1.726 10.319 -3.789 1.00 0.34 C ATOM 1091 O ARG A 74 1.672 11.520 -3.614 1.00 0.32 O ATOM 1092 CB ARG A 74 0.062 9.323 -5.404 1.00 0.47 C ATOM 1093 CG ARG A 74 -0.288 9.380 -6.906 1.00 0.18 C ATOM 1094 CD ARG A 74 -0.683 10.808 -7.303 1.00 0.14 C ATOM 1095 NE ARG A 74 -2.091 11.065 -6.889 1.00 1.36 N ATOM 1096 CZ ARG A 74 -2.551 12.285 -6.861 1.00 1.63 C ATOM 1097 NH1 ARG A 74 -1.784 13.280 -7.215 1.00 2.86 N ATOM 1098 NH2 ARG A 74 -3.779 12.510 -6.483 1.00 1.33 N ATOM 0 H ARG A 74 1.881 7.596 -5.340 1.00 0.33 H new ATOM 0 HA ARG A 74 1.837 10.429 -5.936 1.00 0.37 H new ATOM 0 HB2 ARG A 74 -0.127 8.321 -5.018 1.00 0.47 H new ATOM 0 HB3 ARG A 74 -0.581 10.006 -4.848 1.00 0.47 H new ATOM 0 HG2 ARG A 74 0.566 9.053 -7.499 1.00 0.18 H new ATOM 0 HG3 ARG A 74 -1.107 8.695 -7.122 1.00 0.18 H new ATOM 0 HD2 ARG A 74 -0.016 11.527 -6.828 1.00 0.14 H new ATOM 0 HD3 ARG A 74 -0.579 10.940 -8.380 1.00 0.14 H new ATOM 0 HE ARG A 74 -2.696 10.286 -6.627 1.00 1.36 H new ATOM 0 HH11 ARG A 74 -0.825 13.103 -7.514 1.00 2.86 H new ATOM 0 HH12 ARG A 74 -2.144 14.234 -7.193 1.00 2.86 H new ATOM 0 HH21 ARG A 74 -4.379 11.732 -6.209 1.00 1.33 H new ATOM 0 HH22 ARG A 74 -4.139 13.464 -6.461 1.00 1.33 H new ATOM 1112 N LYS A 75 1.922 9.489 -2.797 1.00 0.35 N ATOM 1113 CA LYS A 75 2.088 9.999 -1.405 1.00 0.35 C ATOM 1114 C LYS A 75 3.485 10.605 -1.227 1.00 0.28 C ATOM 1115 O LYS A 75 3.683 11.491 -0.420 1.00 0.27 O ATOM 1116 CB LYS A 75 1.888 8.830 -0.415 1.00 0.39 C ATOM 1117 CG LYS A 75 0.443 8.815 0.120 1.00 0.47 C ATOM 1118 CD LYS A 75 0.314 9.783 1.300 1.00 1.35 C ATOM 1119 CE LYS A 75 -1.110 9.722 1.853 1.00 1.96 C ATOM 1120 NZ LYS A 75 -1.187 10.519 3.109 1.00 2.75 N ATOM 0 H LYS A 75 1.974 8.475 -2.893 1.00 0.35 H new ATOM 0 HA LYS A 75 1.348 10.775 -1.211 1.00 0.35 H new ATOM 0 HB2 LYS A 75 2.108 7.885 -0.911 1.00 0.39 H new ATOM 0 HB3 LYS A 75 2.588 8.925 0.415 1.00 0.39 H new ATOM 0 HG2 LYS A 75 -0.250 9.099 -0.672 1.00 0.47 H new ATOM 0 HG3 LYS A 75 0.173 7.807 0.434 1.00 0.47 H new ATOM 0 HD2 LYS A 75 1.030 9.522 2.079 1.00 1.35 H new ATOM 0 HD3 LYS A 75 0.548 10.798 0.979 1.00 1.35 H new ATOM 0 HE2 LYS A 75 -1.814 10.112 1.118 1.00 1.96 H new ATOM 0 HE3 LYS A 75 -1.392 8.687 2.048 1.00 1.96 H new ATOM 0 HZ1 LYS A 75 -2.155 10.479 3.487 1.00 2.75 H new ATOM 0 HZ2 LYS A 75 -0.525 10.128 3.810 1.00 2.75 H new ATOM 0 HZ3 LYS A 75 -0.934 11.508 2.909 1.00 2.75 H new ATOM 1134 N MET A 76 4.448 10.153 -1.969 1.00 0.29 N ATOM 1135 CA MET A 76 5.814 10.730 -1.827 1.00 0.29 C ATOM 1136 C MET A 76 5.830 12.154 -2.387 1.00 0.70 C ATOM 1137 O MET A 76 5.350 12.341 -3.493 1.00 1.39 O ATOM 1138 CB MET A 76 6.817 9.863 -2.595 1.00 0.91 C ATOM 1139 CG MET A 76 6.984 8.516 -1.884 1.00 1.10 C ATOM 1140 SD MET A 76 8.114 8.712 -0.484 1.00 1.88 S ATOM 1141 CE MET A 76 9.647 8.366 -1.383 1.00 1.00 C ATOM 0 H MET A 76 4.354 9.413 -2.665 1.00 0.29 H new ATOM 0 HA MET A 76 6.090 10.755 -0.773 1.00 0.29 H new ATOM 0 HB2 MET A 76 6.470 9.706 -3.616 1.00 0.91 H new ATOM 0 HB3 MET A 76 7.778 10.373 -2.660 1.00 0.91 H new ATOM 0 HG2 MET A 76 6.017 8.153 -1.537 1.00 1.10 H new ATOM 0 HG3 MET A 76 7.373 7.771 -2.578 1.00 1.10 H new ATOM 0 HE1 MET A 76 10.493 8.433 -0.699 1.00 1.00 H new ATOM 0 HE2 MET A 76 9.602 7.363 -1.807 1.00 1.00 H new ATOM 0 HE3 MET A 76 9.770 9.094 -2.185 1.00 1.00 H new TER 1151 MET A 76