USER MOD reduce.3.24.130724 H: found=0, std=0, add=451, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 452 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 65 THR OG1 : rot -160:sc= -0.238 USER MOD Set 1.2: A 68 MET CE :methyl -141:sc= -0.145 (180deg=-1.48!) USER MOD Set 2.1: A 55 HIS : no HD1:sc= -2.08 K(o=-2.4,f=-4) USER MOD Set 2.2: A 60 THR OG1 : rot 114:sc= -0.339 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 TYR OH : rot 20:sc= -0.34 USER MOD Single : A 48 SER OG : rot -105:sc= 1 USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 THR OG1 : rot 74:sc= 0.455 USER MOD Single : A 57 SER OG : rot -59:sc= 0.375 USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 70 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0229) USER MOD Single : A 73 CYS SG : rot 97:sc= -1.24 USER MOD Single : A 76 TYR OH : rot 180:sc= -0.43 USER MOD Single : A 79 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 80 SER OG : rot -96:sc= -2.47 USER MOD Single : A 83 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 84 LYS NZ :NH3+ -146:sc= 0 (180deg=-0.55) USER MOD Single : A 85 GLN : amide:sc= 0 X(o=0,f=-0.029) USER MOD Single : A 92 THR OG1 : rot 180:sc= -1.3 USER MOD Single : A 93 LYS NZ :NH3+ -161:sc= 0 (180deg=-0.789) USER MOD Single : A 94 HIS : no HD1:sc= -2.03 K(o=-2,f=-4.8!) USER MOD Single : A 96 GLN :FLIP amide:sc= -0.426 F(o=-1.6,f=-0.43) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 44 -7.833 11.913 8.688 1.00 0.00 N ATOM 2 CA LYS A 44 -6.725 11.075 8.158 1.00 0.00 C ATOM 3 C LYS A 44 -7.264 9.873 7.388 1.00 0.00 C ATOM 4 O LYS A 44 -8.425 9.496 7.541 1.00 0.00 O ATOM 5 CB LYS A 44 -5.863 10.609 9.333 1.00 0.00 C ATOM 6 CG LYS A 44 -4.369 10.694 9.063 1.00 0.00 C ATOM 7 CD LYS A 44 -3.596 9.676 9.885 1.00 0.00 C ATOM 8 CE LYS A 44 -2.102 9.961 9.863 1.00 0.00 C ATOM 9 NZ LYS A 44 -1.298 8.708 9.846 1.00 0.00 N ATOM 0 HA LYS A 44 -6.127 11.666 7.465 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -6.100 11.213 10.209 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -6.122 9.579 9.576 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -4.180 10.526 8.003 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -4.013 11.697 9.296 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -3.955 9.690 10.914 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -3.782 8.675 9.496 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -1.860 10.560 8.985 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -1.833 10.553 10.737 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -0.286 8.945 9.831 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -1.510 8.148 10.696 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -1.536 8.154 8.999 1.00 0.00 H new ATOM 23 N VAL A 45 -6.412 9.276 6.561 1.00 0.00 N ATOM 24 CA VAL A 45 -6.803 8.117 5.767 1.00 0.00 C ATOM 25 C VAL A 45 -6.916 6.871 6.636 1.00 0.00 C ATOM 26 O VAL A 45 -7.922 6.163 6.598 1.00 0.00 O ATOM 27 CB VAL A 45 -5.800 7.848 4.630 1.00 0.00 C ATOM 28 CG1 VAL A 45 -6.345 6.797 3.674 1.00 0.00 C ATOM 29 CG2 VAL A 45 -5.469 9.136 3.890 1.00 0.00 C ATOM 0 H VAL A 45 -5.447 9.576 6.423 1.00 0.00 H new ATOM 0 HA VAL A 45 -7.777 8.345 5.333 1.00 0.00 H new ATOM 0 HB VAL A 45 -4.879 7.464 5.068 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -5.622 6.620 2.877 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -6.521 5.868 4.217 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -7.282 7.149 3.242 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -4.759 8.924 3.091 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -6.380 9.555 3.464 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -5.030 9.852 4.585 1.00 0.00 H new ATOM 39 N GLU A 46 -5.875 6.614 7.419 1.00 0.00 N ATOM 40 CA GLU A 46 -5.840 5.455 8.309 1.00 0.00 C ATOM 41 C GLU A 46 -5.554 4.174 7.531 1.00 0.00 C ATOM 42 O GLU A 46 -6.422 3.312 7.392 1.00 0.00 O ATOM 43 CB GLU A 46 -7.161 5.320 9.075 1.00 0.00 C ATOM 44 CG GLU A 46 -6.997 4.743 10.473 1.00 0.00 C ATOM 45 CD GLU A 46 -7.852 3.512 10.702 1.00 0.00 C ATOM 46 OE1 GLU A 46 -8.045 2.736 9.742 1.00 0.00 O ATOM 47 OE2 GLU A 46 -8.329 3.324 11.841 1.00 0.00 O ATOM 0 H GLU A 46 -5.038 7.196 7.457 1.00 0.00 H new ATOM 0 HA GLU A 46 -5.033 5.611 9.025 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -7.631 6.301 9.148 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -7.838 4.684 8.505 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -5.950 4.488 10.636 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -7.258 5.504 11.209 1.00 0.00 H new ATOM 54 N TYR A 47 -4.329 4.055 7.027 1.00 0.00 N ATOM 55 CA TYR A 47 -3.928 2.877 6.267 1.00 0.00 C ATOM 56 C TYR A 47 -3.537 1.738 7.203 1.00 0.00 C ATOM 57 O TYR A 47 -2.373 1.342 7.268 1.00 0.00 O ATOM 58 CB TYR A 47 -2.760 3.214 5.338 1.00 0.00 C ATOM 59 CG TYR A 47 -3.078 4.291 4.325 1.00 0.00 C ATOM 60 CD1 TYR A 47 -3.902 4.028 3.238 1.00 0.00 C ATOM 61 CD2 TYR A 47 -2.552 5.570 4.455 1.00 0.00 C ATOM 62 CE1 TYR A 47 -4.193 5.009 2.310 1.00 0.00 C ATOM 63 CE2 TYR A 47 -2.839 6.557 3.531 1.00 0.00 C ATOM 64 CZ TYR A 47 -3.660 6.272 2.461 1.00 0.00 C ATOM 65 OH TYR A 47 -3.947 7.251 1.537 1.00 0.00 O ATOM 0 H TYR A 47 -3.598 4.759 7.131 1.00 0.00 H new ATOM 0 HA TYR A 47 -4.778 2.556 5.665 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -1.910 3.534 5.940 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -2.455 2.310 4.810 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -4.322 3.040 3.116 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -1.908 5.797 5.292 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -4.835 4.788 1.470 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -2.422 7.547 3.647 1.00 0.00 H new ATOM 0 HH TYR A 47 -4.757 7.007 1.043 1.00 0.00 H new ATOM 75 N SER A 48 -4.521 1.214 7.923 1.00 0.00 N ATOM 76 CA SER A 48 -4.287 0.118 8.856 1.00 0.00 C ATOM 77 C SER A 48 -4.034 -1.178 8.100 1.00 0.00 C ATOM 78 O SER A 48 -3.018 -1.842 8.301 1.00 0.00 O ATOM 79 CB SER A 48 -5.483 -0.048 9.795 1.00 0.00 C ATOM 80 OG SER A 48 -6.689 0.344 9.160 1.00 0.00 O ATOM 0 H SER A 48 -5.490 1.530 7.879 1.00 0.00 H new ATOM 0 HA SER A 48 -3.405 0.355 9.450 1.00 0.00 H new ATOM 0 HB2 SER A 48 -5.557 -1.088 10.114 1.00 0.00 H new ATOM 0 HB3 SER A 48 -5.330 0.550 10.693 1.00 0.00 H new ATOM 0 HG SER A 48 -6.973 1.215 9.507 1.00 0.00 H new ATOM 86 N GLU A 49 -4.974 -1.519 7.226 1.00 0.00 N ATOM 87 CA GLU A 49 -4.896 -2.723 6.414 1.00 0.00 C ATOM 88 C GLU A 49 -6.235 -2.988 5.740 1.00 0.00 C ATOM 89 O GLU A 49 -6.287 -3.468 4.611 1.00 0.00 O ATOM 90 CB GLU A 49 -4.504 -3.933 7.260 1.00 0.00 C ATOM 91 CG GLU A 49 -5.482 -4.239 8.382 1.00 0.00 C ATOM 92 CD GLU A 49 -4.787 -4.613 9.676 1.00 0.00 C ATOM 93 OE1 GLU A 49 -4.291 -5.755 9.775 1.00 0.00 O ATOM 94 OE2 GLU A 49 -4.740 -3.764 10.591 1.00 0.00 O ATOM 0 H GLU A 49 -5.814 -0.965 7.062 1.00 0.00 H new ATOM 0 HA GLU A 49 -4.129 -2.566 5.655 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -4.423 -4.806 6.613 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -3.516 -3.761 7.688 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -6.116 -3.369 8.553 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -6.136 -5.056 8.076 1.00 0.00 H new ATOM 101 N GLU A 50 -7.319 -2.667 6.440 1.00 0.00 N ATOM 102 CA GLU A 50 -8.662 -2.864 5.903 1.00 0.00 C ATOM 103 C GLU A 50 -8.834 -2.124 4.584 1.00 0.00 C ATOM 104 O GLU A 50 -9.111 -2.736 3.553 1.00 0.00 O ATOM 105 CB GLU A 50 -9.719 -2.403 6.912 1.00 0.00 C ATOM 106 CG GLU A 50 -9.372 -1.098 7.617 1.00 0.00 C ATOM 107 CD GLU A 50 -10.354 0.014 7.305 1.00 0.00 C ATOM 108 OE1 GLU A 50 -11.385 0.110 8.003 1.00 0.00 O ATOM 109 OE2 GLU A 50 -10.092 0.790 6.361 1.00 0.00 O ATOM 0 H GLU A 50 -7.294 -2.270 7.379 1.00 0.00 H new ATOM 0 HA GLU A 50 -8.797 -3.930 5.718 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -10.672 -2.284 6.396 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -9.857 -3.183 7.660 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -9.350 -1.266 8.694 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -8.370 -0.786 7.322 1.00 0.00 H new ATOM 116 N GLU A 51 -8.656 -0.807 4.613 1.00 0.00 N ATOM 117 CA GLU A 51 -8.780 -0.007 3.405 1.00 0.00 C ATOM 118 C GLU A 51 -7.764 -0.483 2.379 1.00 0.00 C ATOM 119 O GLU A 51 -8.051 -0.552 1.184 1.00 0.00 O ATOM 120 CB GLU A 51 -8.566 1.475 3.716 1.00 0.00 C ATOM 121 CG GLU A 51 -9.455 2.401 2.902 1.00 0.00 C ATOM 122 CD GLU A 51 -8.806 3.744 2.632 1.00 0.00 C ATOM 123 OE1 GLU A 51 -7.970 4.175 3.454 1.00 0.00 O ATOM 124 OE2 GLU A 51 -9.135 4.366 1.600 1.00 0.00 O ATOM 0 H GLU A 51 -8.427 -0.277 5.454 1.00 0.00 H new ATOM 0 HA GLU A 51 -9.785 -0.126 3.001 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -8.752 1.646 4.776 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -7.523 1.730 3.530 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -9.700 1.923 1.954 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -10.394 2.556 3.433 1.00 0.00 H new ATOM 131 N LEU A 52 -6.578 -0.832 2.866 1.00 0.00 N ATOM 132 CA LEU A 52 -5.517 -1.329 2.007 1.00 0.00 C ATOM 133 C LEU A 52 -5.959 -2.614 1.318 1.00 0.00 C ATOM 134 O LEU A 52 -5.877 -2.737 0.096 1.00 0.00 O ATOM 135 CB LEU A 52 -4.244 -1.565 2.815 1.00 0.00 C ATOM 136 CG LEU A 52 -3.724 -0.328 3.543 1.00 0.00 C ATOM 137 CD1 LEU A 52 -2.529 -0.677 4.417 1.00 0.00 C ATOM 138 CD2 LEU A 52 -3.356 0.759 2.544 1.00 0.00 C ATOM 0 H LEU A 52 -6.330 -0.779 3.854 1.00 0.00 H new ATOM 0 HA LEU A 52 -5.304 -0.580 1.244 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -4.432 -2.351 3.547 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -3.466 -1.933 2.146 1.00 0.00 H new ATOM 0 HG LEU A 52 -4.518 0.048 4.189 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -2.176 0.220 4.926 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -2.824 -1.421 5.157 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -1.729 -1.080 3.796 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -2.987 1.634 3.078 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -2.580 0.389 1.873 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -4.237 1.033 1.963 1.00 0.00 H new ATOM 150 N LYS A 53 -6.448 -3.565 2.112 1.00 0.00 N ATOM 151 CA LYS A 53 -6.926 -4.834 1.580 1.00 0.00 C ATOM 152 C LYS A 53 -7.984 -4.586 0.515 1.00 0.00 C ATOM 153 O LYS A 53 -7.930 -5.149 -0.579 1.00 0.00 O ATOM 154 CB LYS A 53 -7.503 -5.701 2.701 1.00 0.00 C ATOM 155 CG LYS A 53 -7.851 -7.113 2.258 1.00 0.00 C ATOM 156 CD LYS A 53 -8.115 -8.021 3.448 1.00 0.00 C ATOM 157 CE LYS A 53 -7.975 -9.489 3.073 1.00 0.00 C ATOM 158 NZ LYS A 53 -9.215 -10.258 3.366 1.00 0.00 N ATOM 0 H LYS A 53 -6.522 -3.478 3.126 1.00 0.00 H new ATOM 0 HA LYS A 53 -6.085 -5.362 1.130 1.00 0.00 H new ATOM 0 HB2 LYS A 53 -6.783 -5.752 3.517 1.00 0.00 H new ATOM 0 HB3 LYS A 53 -8.399 -5.222 3.096 1.00 0.00 H new ATOM 0 HG2 LYS A 53 -8.732 -7.087 1.616 1.00 0.00 H new ATOM 0 HG3 LYS A 53 -7.034 -7.520 1.662 1.00 0.00 H new ATOM 0 HD2 LYS A 53 -7.418 -7.782 4.251 1.00 0.00 H new ATOM 0 HD3 LYS A 53 -9.118 -7.837 3.832 1.00 0.00 H new ATOM 0 HE2 LYS A 53 -7.739 -9.572 2.012 1.00 0.00 H new ATOM 0 HE3 LYS A 53 -7.139 -9.925 3.620 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 -9.078 -11.253 3.096 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 -9.427 -10.201 4.383 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 -10.008 -9.858 2.824 1.00 0.00 H new ATOM 172 N THR A 54 -8.940 -3.721 0.844 1.00 0.00 N ATOM 173 CA THR A 54 -10.009 -3.372 -0.084 1.00 0.00 C ATOM 174 C THR A 54 -9.416 -2.809 -1.367 1.00 0.00 C ATOM 175 O THR A 54 -9.847 -3.147 -2.470 1.00 0.00 O ATOM 176 CB THR A 54 -10.957 -2.354 0.549 1.00 0.00 C ATOM 177 OG1 THR A 54 -11.501 -2.858 1.756 1.00 0.00 O ATOM 178 CG2 THR A 54 -12.112 -1.971 -0.351 1.00 0.00 C ATOM 0 H THR A 54 -8.995 -3.249 1.747 1.00 0.00 H new ATOM 0 HA THR A 54 -10.577 -4.272 -0.318 1.00 0.00 H new ATOM 0 HB THR A 54 -10.349 -1.467 0.730 1.00 0.00 H new ATOM 0 HG1 THR A 54 -10.814 -2.844 2.455 1.00 0.00 H new ATOM 0 HG21 THR A 54 -12.746 -1.246 0.159 1.00 0.00 H new ATOM 0 HG22 THR A 54 -11.726 -1.532 -1.271 1.00 0.00 H new ATOM 0 HG23 THR A 54 -12.697 -2.859 -0.590 1.00 0.00 H new ATOM 186 N HIS A 55 -8.408 -1.959 -1.207 1.00 0.00 N ATOM 187 CA HIS A 55 -7.726 -1.355 -2.341 1.00 0.00 C ATOM 188 C HIS A 55 -7.121 -2.443 -3.219 1.00 0.00 C ATOM 189 O HIS A 55 -7.300 -2.449 -4.437 1.00 0.00 O ATOM 190 CB HIS A 55 -6.635 -0.400 -1.851 1.00 0.00 C ATOM 191 CG HIS A 55 -7.173 0.862 -1.251 1.00 0.00 C ATOM 192 ND1 HIS A 55 -8.320 1.481 -1.703 1.00 0.00 N ATOM 193 CD2 HIS A 55 -6.716 1.623 -0.228 1.00 0.00 C ATOM 194 CE1 HIS A 55 -8.544 2.568 -0.985 1.00 0.00 C ATOM 195 NE2 HIS A 55 -7.585 2.676 -0.084 1.00 0.00 N ATOM 0 H HIS A 55 -8.045 -1.673 -0.298 1.00 0.00 H new ATOM 0 HA HIS A 55 -8.447 -0.787 -2.929 1.00 0.00 H new ATOM 0 HB2 HIS A 55 -6.020 -0.912 -1.111 1.00 0.00 H new ATOM 0 HB3 HIS A 55 -5.983 -0.147 -2.687 1.00 0.00 H new ATOM 0 HD2 HIS A 55 -5.832 1.436 0.364 1.00 0.00 H new ATOM 0 HE1 HIS A 55 -9.370 3.251 -1.113 1.00 0.00 H new ATOM 0 HE2 HIS A 55 -7.503 3.421 0.607 1.00 0.00 H new ATOM 204 N ILE A 56 -6.417 -3.373 -2.581 1.00 0.00 N ATOM 205 CA ILE A 56 -5.794 -4.485 -3.288 1.00 0.00 C ATOM 206 C ILE A 56 -6.833 -5.288 -4.068 1.00 0.00 C ATOM 207 O ILE A 56 -6.647 -5.587 -5.247 1.00 0.00 O ATOM 208 CB ILE A 56 -5.052 -5.427 -2.317 1.00 0.00 C ATOM 209 CG1 ILE A 56 -4.056 -4.636 -1.467 1.00 0.00 C ATOM 210 CG2 ILE A 56 -4.339 -6.531 -3.084 1.00 0.00 C ATOM 211 CD1 ILE A 56 -3.902 -5.173 -0.061 1.00 0.00 C ATOM 0 H ILE A 56 -6.264 -3.378 -1.573 1.00 0.00 H new ATOM 0 HA ILE A 56 -5.072 -4.055 -3.983 1.00 0.00 H new ATOM 0 HB ILE A 56 -5.785 -5.888 -1.654 1.00 0.00 H new ATOM 0 HG12 ILE A 56 -3.083 -4.644 -1.959 1.00 0.00 H new ATOM 0 HG13 ILE A 56 -4.379 -3.596 -1.417 1.00 0.00 H new ATOM 0 HG21 ILE A 56 -3.821 -7.185 -2.383 1.00 0.00 H new ATOM 0 HG22 ILE A 56 -5.068 -7.110 -3.650 1.00 0.00 H new ATOM 0 HG23 ILE A 56 -3.616 -6.089 -3.769 1.00 0.00 H new ATOM 0 HD11 ILE A 56 -3.181 -4.564 0.484 1.00 0.00 H new ATOM 0 HD12 ILE A 56 -4.865 -5.139 0.449 1.00 0.00 H new ATOM 0 HD13 ILE A 56 -3.549 -6.204 -0.102 1.00 0.00 H new ATOM 223 N SER A 57 -7.923 -5.640 -3.392 1.00 0.00 N ATOM 224 CA SER A 57 -8.997 -6.418 -4.005 1.00 0.00 C ATOM 225 C SER A 57 -9.497 -5.772 -5.296 1.00 0.00 C ATOM 226 O SER A 57 -9.395 -6.359 -6.373 1.00 0.00 O ATOM 227 CB SER A 57 -10.158 -6.583 -3.022 1.00 0.00 C ATOM 228 OG SER A 57 -10.880 -5.373 -2.874 1.00 0.00 O ATOM 0 H SER A 57 -8.087 -5.398 -2.415 1.00 0.00 H new ATOM 0 HA SER A 57 -8.591 -7.398 -4.256 1.00 0.00 H new ATOM 0 HB2 SER A 57 -10.827 -7.368 -3.374 1.00 0.00 H new ATOM 0 HB3 SER A 57 -9.775 -6.902 -2.053 1.00 0.00 H new ATOM 0 HG SER A 57 -10.278 -4.670 -2.551 1.00 0.00 H new ATOM 234 N LYS A 58 -10.046 -4.568 -5.178 1.00 0.00 N ATOM 235 CA LYS A 58 -10.572 -3.850 -6.334 1.00 0.00 C ATOM 236 C LYS A 58 -9.479 -3.584 -7.364 1.00 0.00 C ATOM 237 O LYS A 58 -9.733 -3.595 -8.568 1.00 0.00 O ATOM 238 CB LYS A 58 -11.206 -2.530 -5.893 1.00 0.00 C ATOM 239 CG LYS A 58 -12.537 -2.702 -5.181 1.00 0.00 C ATOM 240 CD LYS A 58 -13.167 -1.359 -4.847 1.00 0.00 C ATOM 241 CE LYS A 58 -14.225 -1.494 -3.764 1.00 0.00 C ATOM 242 NZ LYS A 58 -15.429 -2.221 -4.251 1.00 0.00 N ATOM 0 H LYS A 58 -10.139 -4.068 -4.294 1.00 0.00 H new ATOM 0 HA LYS A 58 -11.333 -4.476 -6.800 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -10.515 -2.008 -5.232 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -11.351 -1.896 -6.768 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -13.216 -3.277 -5.810 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -12.390 -3.274 -4.265 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -12.394 -0.665 -4.517 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -13.616 -0.933 -5.744 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -13.803 -2.022 -2.909 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -14.516 -0.503 -3.415 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -16.126 -2.292 -3.483 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -15.847 -1.704 -5.051 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -15.157 -3.176 -4.560 1.00 0.00 H new ATOM 256 N GLY A 59 -8.265 -3.343 -6.884 1.00 0.00 N ATOM 257 CA GLY A 59 -7.155 -3.075 -7.780 1.00 0.00 C ATOM 258 C GLY A 59 -6.713 -1.625 -7.741 1.00 0.00 C ATOM 259 O GLY A 59 -6.057 -1.144 -8.665 1.00 0.00 O ATOM 0 H GLY A 59 -8.029 -3.328 -5.892 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -6.314 -3.715 -7.513 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -7.443 -3.336 -8.798 1.00 0.00 H new ATOM 263 N THR A 60 -7.070 -0.927 -6.667 1.00 0.00 N ATOM 264 CA THR A 60 -6.703 0.475 -6.509 1.00 0.00 C ATOM 265 C THR A 60 -5.468 0.617 -5.631 1.00 0.00 C ATOM 266 O THR A 60 -4.799 1.650 -5.657 1.00 0.00 O ATOM 267 CB THR A 60 -7.867 1.268 -5.911 1.00 0.00 C ATOM 268 OG1 THR A 60 -8.272 0.708 -4.674 1.00 0.00 O ATOM 269 CG2 THR A 60 -9.081 1.321 -6.812 1.00 0.00 C ATOM 0 H THR A 60 -7.613 -1.310 -5.893 1.00 0.00 H new ATOM 0 HA THR A 60 -6.472 0.877 -7.496 1.00 0.00 H new ATOM 0 HB THR A 60 -7.489 2.282 -5.780 1.00 0.00 H new ATOM 0 HG1 THR A 60 -8.087 1.343 -3.951 1.00 0.00 H new ATOM 0 HG21 THR A 60 -9.869 1.898 -6.328 1.00 0.00 H new ATOM 0 HG22 THR A 60 -8.813 1.794 -7.756 1.00 0.00 H new ATOM 0 HG23 THR A 60 -9.438 0.309 -7.002 1.00 0.00 H new ATOM 277 N LEU A 61 -5.149 -0.426 -4.864 1.00 0.00 N ATOM 278 CA LEU A 61 -3.972 -0.388 -4.009 1.00 0.00 C ATOM 279 C LEU A 61 -2.745 -0.113 -4.862 1.00 0.00 C ATOM 280 O LEU A 61 -1.841 0.615 -4.459 1.00 0.00 O ATOM 281 CB LEU A 61 -3.799 -1.704 -3.245 1.00 0.00 C ATOM 282 CG LEU A 61 -2.539 -1.794 -2.374 1.00 0.00 C ATOM 283 CD1 LEU A 61 -1.319 -2.118 -3.224 1.00 0.00 C ATOM 284 CD2 LEU A 61 -2.322 -0.498 -1.602 1.00 0.00 C ATOM 0 H LEU A 61 -5.683 -1.294 -4.820 1.00 0.00 H new ATOM 0 HA LEU A 61 -4.098 0.408 -3.275 1.00 0.00 H new ATOM 0 HB2 LEU A 61 -4.672 -1.854 -2.610 1.00 0.00 H new ATOM 0 HB3 LEU A 61 -3.784 -2.523 -3.964 1.00 0.00 H new ATOM 0 HG LEU A 61 -2.681 -2.601 -1.655 1.00 0.00 H new ATOM 0 HD11 LEU A 61 -0.437 -2.177 -2.587 1.00 0.00 H new ATOM 0 HD12 LEU A 61 -1.469 -3.074 -3.726 1.00 0.00 H new ATOM 0 HD13 LEU A 61 -1.176 -1.335 -3.969 1.00 0.00 H new ATOM 0 HD21 LEU A 61 -1.423 -0.584 -0.991 1.00 0.00 H new ATOM 0 HD22 LEU A 61 -2.206 0.328 -2.303 1.00 0.00 H new ATOM 0 HD23 LEU A 61 -3.181 -0.310 -0.958 1.00 0.00 H new ATOM 296 N GLY A 62 -2.747 -0.683 -6.064 1.00 0.00 N ATOM 297 CA GLY A 62 -1.655 -0.475 -6.991 1.00 0.00 C ATOM 298 C GLY A 62 -1.912 0.728 -7.873 1.00 0.00 C ATOM 299 O GLY A 62 -1.838 0.641 -9.099 1.00 0.00 O ATOM 0 H GLY A 62 -3.491 -1.288 -6.411 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -0.726 -0.333 -6.438 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -1.525 -1.363 -7.610 1.00 0.00 H new ATOM 303 N LYS A 63 -2.229 1.854 -7.240 1.00 0.00 N ATOM 304 CA LYS A 63 -2.518 3.086 -7.960 1.00 0.00 C ATOM 305 C LYS A 63 -1.901 4.288 -7.249 1.00 0.00 C ATOM 306 O LYS A 63 -1.276 5.142 -7.878 1.00 0.00 O ATOM 307 CB LYS A 63 -4.031 3.279 -8.087 1.00 0.00 C ATOM 308 CG LYS A 63 -4.465 3.793 -9.451 1.00 0.00 C ATOM 309 CD LYS A 63 -5.338 5.032 -9.331 1.00 0.00 C ATOM 310 CE LYS A 63 -6.140 5.275 -10.600 1.00 0.00 C ATOM 311 NZ LYS A 63 -7.555 4.832 -10.456 1.00 0.00 N ATOM 0 H LYS A 63 -2.292 1.936 -6.225 1.00 0.00 H new ATOM 0 HA LYS A 63 -2.080 3.010 -8.955 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -4.528 2.329 -7.891 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -4.366 3.978 -7.321 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -3.584 4.024 -10.050 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -5.012 3.011 -9.978 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -6.017 4.919 -8.486 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -4.713 5.900 -9.123 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -6.115 6.336 -10.848 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -5.676 4.743 -11.430 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -8.068 5.015 -11.342 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -7.580 3.814 -10.245 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -8.006 5.358 -9.680 1.00 0.00 H new ATOM 325 N PHE A 64 -2.083 4.346 -5.931 1.00 0.00 N ATOM 326 CA PHE A 64 -1.549 5.441 -5.121 1.00 0.00 C ATOM 327 C PHE A 64 -0.088 5.728 -5.460 1.00 0.00 C ATOM 328 O PHE A 64 0.645 4.843 -5.903 1.00 0.00 O ATOM 329 CB PHE A 64 -1.678 5.114 -3.632 1.00 0.00 C ATOM 330 CG PHE A 64 -3.025 4.569 -3.250 1.00 0.00 C ATOM 331 CD1 PHE A 64 -4.180 5.283 -3.529 1.00 0.00 C ATOM 332 CD2 PHE A 64 -3.136 3.344 -2.613 1.00 0.00 C ATOM 333 CE1 PHE A 64 -5.420 4.784 -3.180 1.00 0.00 C ATOM 334 CE2 PHE A 64 -4.374 2.839 -2.261 1.00 0.00 C ATOM 335 CZ PHE A 64 -5.517 3.560 -2.545 1.00 0.00 C ATOM 0 H PHE A 64 -2.598 3.645 -5.399 1.00 0.00 H new ATOM 0 HA PHE A 64 -2.133 6.333 -5.349 1.00 0.00 H new ATOM 0 HB2 PHE A 64 -0.911 4.388 -3.360 1.00 0.00 H new ATOM 0 HB3 PHE A 64 -1.483 6.016 -3.052 1.00 0.00 H new ATOM 0 HD1 PHE A 64 -4.110 6.240 -4.025 1.00 0.00 H new ATOM 0 HD2 PHE A 64 -2.245 2.777 -2.389 1.00 0.00 H new ATOM 0 HE1 PHE A 64 -6.313 5.350 -3.403 1.00 0.00 H new ATOM 0 HE2 PHE A 64 -4.447 1.882 -1.765 1.00 0.00 H new ATOM 0 HZ PHE A 64 -6.485 3.168 -2.271 1.00 0.00 H new ATOM 345 N THR A 65 0.327 6.972 -5.243 1.00 0.00 N ATOM 346 CA THR A 65 1.699 7.386 -5.517 1.00 0.00 C ATOM 347 C THR A 65 2.656 6.838 -4.463 1.00 0.00 C ATOM 348 O THR A 65 2.285 5.994 -3.649 1.00 0.00 O ATOM 349 CB THR A 65 1.791 8.912 -5.564 1.00 0.00 C ATOM 350 OG1 THR A 65 1.610 9.465 -4.272 1.00 0.00 O ATOM 351 CG2 THR A 65 0.767 9.545 -6.482 1.00 0.00 C ATOM 0 H THR A 65 -0.270 7.714 -4.877 1.00 0.00 H new ATOM 0 HA THR A 65 1.988 6.980 -6.487 1.00 0.00 H new ATOM 0 HB THR A 65 2.786 9.130 -5.951 1.00 0.00 H new ATOM 0 HG1 THR A 65 1.356 10.408 -4.352 1.00 0.00 H new ATOM 0 HG21 THR A 65 0.887 10.628 -6.469 1.00 0.00 H new ATOM 0 HG22 THR A 65 0.911 9.176 -7.497 1.00 0.00 H new ATOM 0 HG23 THR A 65 -0.236 9.287 -6.141 1.00 0.00 H new ATOM 359 N VAL A 66 3.890 7.327 -4.491 1.00 0.00 N ATOM 360 CA VAL A 66 4.913 6.895 -3.548 1.00 0.00 C ATOM 361 C VAL A 66 4.703 7.523 -2.166 1.00 0.00 C ATOM 362 O VAL A 66 4.571 6.806 -1.174 1.00 0.00 O ATOM 363 CB VAL A 66 6.323 7.249 -4.070 1.00 0.00 C ATOM 364 CG1 VAL A 66 7.383 6.999 -3.004 1.00 0.00 C ATOM 365 CG2 VAL A 66 6.634 6.459 -5.333 1.00 0.00 C ATOM 0 H VAL A 66 4.207 8.027 -5.161 1.00 0.00 H new ATOM 0 HA VAL A 66 4.828 5.813 -3.451 1.00 0.00 H new ATOM 0 HB VAL A 66 6.338 8.312 -4.312 1.00 0.00 H new ATOM 0 HG11 VAL A 66 8.365 7.257 -3.400 1.00 0.00 H new ATOM 0 HG12 VAL A 66 7.171 7.614 -2.129 1.00 0.00 H new ATOM 0 HG13 VAL A 66 7.372 5.947 -2.719 1.00 0.00 H new ATOM 0 HG21 VAL A 66 7.631 6.719 -5.689 1.00 0.00 H new ATOM 0 HG22 VAL A 66 6.594 5.392 -5.114 1.00 0.00 H new ATOM 0 HG23 VAL A 66 5.900 6.699 -6.102 1.00 0.00 H new ATOM 375 N PRO A 67 4.669 8.869 -2.069 1.00 0.00 N ATOM 376 CA PRO A 67 4.476 9.561 -0.792 1.00 0.00 C ATOM 377 C PRO A 67 3.321 8.976 0.014 1.00 0.00 C ATOM 378 O PRO A 67 3.368 8.929 1.243 1.00 0.00 O ATOM 379 CB PRO A 67 4.175 11.015 -1.193 1.00 0.00 C ATOM 380 CG PRO A 67 4.044 11.013 -2.682 1.00 0.00 C ATOM 381 CD PRO A 67 4.816 9.823 -3.174 1.00 0.00 C ATOM 0 HA PRO A 67 5.351 9.466 -0.149 1.00 0.00 H new ATOM 0 HB2 PRO A 67 3.258 11.368 -0.721 1.00 0.00 H new ATOM 0 HB3 PRO A 67 4.976 11.682 -0.873 1.00 0.00 H new ATOM 0 HG2 PRO A 67 2.998 10.947 -2.980 1.00 0.00 H new ATOM 0 HG3 PRO A 67 4.439 11.935 -3.108 1.00 0.00 H new ATOM 0 HD2 PRO A 67 4.407 9.431 -4.105 1.00 0.00 H new ATOM 0 HD3 PRO A 67 5.861 10.067 -3.363 1.00 0.00 H new ATOM 389 N MET A 68 2.290 8.522 -0.688 1.00 0.00 N ATOM 390 CA MET A 68 1.126 7.928 -0.041 1.00 0.00 C ATOM 391 C MET A 68 1.413 6.480 0.340 1.00 0.00 C ATOM 392 O MET A 68 0.995 6.007 1.396 1.00 0.00 O ATOM 393 CB MET A 68 -0.091 7.996 -0.965 1.00 0.00 C ATOM 394 CG MET A 68 -0.543 9.415 -1.272 1.00 0.00 C ATOM 395 SD MET A 68 -2.236 9.486 -1.886 1.00 0.00 S ATOM 396 CE MET A 68 -1.961 9.362 -3.652 1.00 0.00 C ATOM 0 H MET A 68 2.236 8.554 -1.706 1.00 0.00 H new ATOM 0 HA MET A 68 0.909 8.494 0.865 1.00 0.00 H new ATOM 0 HB2 MET A 68 0.144 7.488 -1.900 1.00 0.00 H new ATOM 0 HB3 MET A 68 -0.916 7.452 -0.506 1.00 0.00 H new ATOM 0 HG2 MET A 68 -0.462 10.021 -0.370 1.00 0.00 H new ATOM 0 HG3 MET A 68 0.127 9.854 -2.012 1.00 0.00 H new ATOM 0 HE1 MET A 68 -2.651 10.024 -4.175 1.00 0.00 H new ATOM 0 HE2 MET A 68 -0.936 9.652 -3.882 1.00 0.00 H new ATOM 0 HE3 MET A 68 -2.128 8.334 -3.975 1.00 0.00 H new ATOM 406 N LEU A 69 2.137 5.786 -0.532 1.00 0.00 N ATOM 407 CA LEU A 69 2.497 4.393 -0.300 1.00 0.00 C ATOM 408 C LEU A 69 3.344 4.254 0.961 1.00 0.00 C ATOM 409 O LEU A 69 3.174 3.313 1.735 1.00 0.00 O ATOM 410 CB LEU A 69 3.259 3.846 -1.505 1.00 0.00 C ATOM 411 CG LEU A 69 2.383 3.281 -2.624 1.00 0.00 C ATOM 412 CD1 LEU A 69 3.081 3.422 -3.971 1.00 0.00 C ATOM 413 CD2 LEU A 69 2.032 1.826 -2.343 1.00 0.00 C ATOM 0 H LEU A 69 2.487 6.169 -1.410 1.00 0.00 H new ATOM 0 HA LEU A 69 1.581 3.818 -0.162 1.00 0.00 H new ATOM 0 HB2 LEU A 69 3.878 4.643 -1.917 1.00 0.00 H new ATOM 0 HB3 LEU A 69 3.935 3.062 -1.163 1.00 0.00 H new ATOM 0 HG LEU A 69 1.456 3.853 -2.661 1.00 0.00 H new ATOM 0 HD11 LEU A 69 2.443 3.015 -4.756 1.00 0.00 H new ATOM 0 HD12 LEU A 69 3.275 4.476 -4.172 1.00 0.00 H new ATOM 0 HD13 LEU A 69 4.024 2.877 -3.951 1.00 0.00 H new ATOM 0 HD21 LEU A 69 1.408 1.440 -3.149 1.00 0.00 H new ATOM 0 HD22 LEU A 69 2.947 1.237 -2.278 1.00 0.00 H new ATOM 0 HD23 LEU A 69 1.489 1.758 -1.400 1.00 0.00 H new ATOM 425 N LYS A 70 4.257 5.201 1.160 1.00 0.00 N ATOM 426 CA LYS A 70 5.135 5.192 2.326 1.00 0.00 C ATOM 427 C LYS A 70 4.338 5.017 3.617 1.00 0.00 C ATOM 428 O LYS A 70 4.704 4.222 4.482 1.00 0.00 O ATOM 429 CB LYS A 70 5.950 6.487 2.384 1.00 0.00 C ATOM 430 CG LYS A 70 7.449 6.267 2.270 1.00 0.00 C ATOM 431 CD LYS A 70 7.897 6.224 0.818 1.00 0.00 C ATOM 432 CE LYS A 70 8.996 5.196 0.604 1.00 0.00 C ATOM 433 NZ LYS A 70 10.223 5.525 1.382 1.00 0.00 N ATOM 0 H LYS A 70 4.408 5.986 0.527 1.00 0.00 H new ATOM 0 HA LYS A 70 5.814 4.345 2.229 1.00 0.00 H new ATOM 0 HB2 LYS A 70 5.626 7.147 1.579 1.00 0.00 H new ATOM 0 HB3 LYS A 70 5.737 6.999 3.322 1.00 0.00 H new ATOM 0 HG2 LYS A 70 7.976 7.067 2.791 1.00 0.00 H new ATOM 0 HG3 LYS A 70 7.719 5.333 2.763 1.00 0.00 H new ATOM 0 HD2 LYS A 70 7.046 5.986 0.180 1.00 0.00 H new ATOM 0 HD3 LYS A 70 8.255 7.209 0.517 1.00 0.00 H new ATOM 0 HE2 LYS A 70 8.634 4.211 0.897 1.00 0.00 H new ATOM 0 HE3 LYS A 70 9.242 5.143 -0.457 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 10.982 4.859 1.132 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 10.526 6.495 1.159 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 10.019 5.451 2.399 1.00 0.00 H new ATOM 447 N GLU A 71 3.246 5.767 3.739 1.00 0.00 N ATOM 448 CA GLU A 71 2.397 5.697 4.925 1.00 0.00 C ATOM 449 C GLU A 71 1.930 4.268 5.180 1.00 0.00 C ATOM 450 O GLU A 71 2.086 3.742 6.282 1.00 0.00 O ATOM 451 CB GLU A 71 1.188 6.621 4.768 1.00 0.00 C ATOM 452 CG GLU A 71 0.593 7.075 6.091 1.00 0.00 C ATOM 453 CD GLU A 71 0.240 8.549 6.097 1.00 0.00 C ATOM 454 OE1 GLU A 71 -0.320 9.030 5.090 1.00 0.00 O ATOM 455 OE2 GLU A 71 0.523 9.223 7.110 1.00 0.00 O ATOM 0 H GLU A 71 2.928 6.430 3.032 1.00 0.00 H new ATOM 0 HA GLU A 71 2.987 6.024 5.781 1.00 0.00 H new ATOM 0 HB2 GLU A 71 1.484 7.498 4.192 1.00 0.00 H new ATOM 0 HB3 GLU A 71 0.420 6.106 4.192 1.00 0.00 H new ATOM 0 HG2 GLU A 71 -0.302 6.490 6.302 1.00 0.00 H new ATOM 0 HG3 GLU A 71 1.303 6.872 6.893 1.00 0.00 H new ATOM 462 N ALA A 72 1.359 3.644 4.155 1.00 0.00 N ATOM 463 CA ALA A 72 0.875 2.274 4.271 1.00 0.00 C ATOM 464 C ALA A 72 1.997 1.336 4.697 1.00 0.00 C ATOM 465 O ALA A 72 1.814 0.487 5.569 1.00 0.00 O ATOM 466 CB ALA A 72 0.267 1.815 2.954 1.00 0.00 C ATOM 0 H ALA A 72 1.220 4.065 3.236 1.00 0.00 H new ATOM 0 HA ALA A 72 0.102 2.248 5.040 1.00 0.00 H new ATOM 0 HB1 ALA A 72 -0.090 0.790 3.056 1.00 0.00 H new ATOM 0 HB2 ALA A 72 -0.567 2.466 2.692 1.00 0.00 H new ATOM 0 HB3 ALA A 72 1.022 1.860 2.169 1.00 0.00 H new ATOM 472 N CYS A 73 3.163 1.501 4.080 1.00 0.00 N ATOM 473 CA CYS A 73 4.318 0.674 4.403 1.00 0.00 C ATOM 474 C CYS A 73 4.695 0.833 5.872 1.00 0.00 C ATOM 475 O CYS A 73 5.019 -0.142 6.550 1.00 0.00 O ATOM 476 CB CYS A 73 5.505 1.046 3.513 1.00 0.00 C ATOM 477 SG CYS A 73 5.654 0.031 2.024 1.00 0.00 S ATOM 0 H CYS A 73 3.332 2.199 3.355 1.00 0.00 H new ATOM 0 HA CYS A 73 4.056 -0.368 4.221 1.00 0.00 H new ATOM 0 HB2 CYS A 73 5.412 2.092 3.220 1.00 0.00 H new ATOM 0 HB3 CYS A 73 6.423 0.958 4.094 1.00 0.00 H new ATOM 0 HG CYS A 73 5.108 0.650 1.020 1.00 0.00 H new ATOM 483 N ARG A 74 4.643 2.070 6.359 1.00 0.00 N ATOM 484 CA ARG A 74 4.972 2.357 7.750 1.00 0.00 C ATOM 485 C ARG A 74 4.015 1.631 8.689 1.00 0.00 C ATOM 486 O ARG A 74 4.408 1.168 9.759 1.00 0.00 O ATOM 487 CB ARG A 74 4.917 3.863 8.010 1.00 0.00 C ATOM 488 CG ARG A 74 5.942 4.343 9.024 1.00 0.00 C ATOM 489 CD ARG A 74 5.767 5.820 9.339 1.00 0.00 C ATOM 490 NE ARG A 74 7.030 6.456 9.703 1.00 0.00 N ATOM 491 CZ ARG A 74 8.049 6.618 8.862 1.00 0.00 C ATOM 492 NH1 ARG A 74 7.955 6.194 7.607 1.00 0.00 N ATOM 493 NH2 ARG A 74 9.163 7.206 9.275 1.00 0.00 N ATOM 0 H ARG A 74 4.376 2.888 5.811 1.00 0.00 H new ATOM 0 HA ARG A 74 5.985 2.002 7.942 1.00 0.00 H new ATOM 0 HB2 ARG A 74 5.073 4.392 7.070 1.00 0.00 H new ATOM 0 HB3 ARG A 74 3.919 4.126 8.362 1.00 0.00 H new ATOM 0 HG2 ARG A 74 5.848 3.761 9.941 1.00 0.00 H new ATOM 0 HG3 ARG A 74 6.946 4.169 8.638 1.00 0.00 H new ATOM 0 HD2 ARG A 74 5.342 6.327 8.473 1.00 0.00 H new ATOM 0 HD3 ARG A 74 5.055 5.934 10.156 1.00 0.00 H new ATOM 0 HE ARG A 74 7.138 6.796 10.658 1.00 0.00 H new ATOM 0 HH11 ARG A 74 7.099 5.742 7.284 1.00 0.00 H new ATOM 0 HH12 ARG A 74 8.738 6.320 6.966 1.00 0.00 H new ATOM 0 HH21 ARG A 74 9.240 7.535 10.238 1.00 0.00 H new ATOM 0 HH22 ARG A 74 9.944 7.330 8.630 1.00 0.00 H new ATOM 507 N ALA A 75 2.755 1.533 8.275 1.00 0.00 N ATOM 508 CA ALA A 75 1.738 0.859 9.073 1.00 0.00 C ATOM 509 C ALA A 75 1.869 -0.654 8.950 1.00 0.00 C ATOM 510 O ALA A 75 1.551 -1.394 9.881 1.00 0.00 O ATOM 511 CB ALA A 75 0.349 1.309 8.647 1.00 0.00 C ATOM 0 H ALA A 75 2.415 1.912 7.391 1.00 0.00 H new ATOM 0 HA ALA A 75 1.887 1.129 10.118 1.00 0.00 H new ATOM 0 HB1 ALA A 75 -0.400 0.798 9.251 1.00 0.00 H new ATOM 0 HB2 ALA A 75 0.256 2.386 8.788 1.00 0.00 H new ATOM 0 HB3 ALA A 75 0.194 1.066 7.596 1.00 0.00 H new ATOM 517 N TYR A 76 2.343 -1.106 7.794 1.00 0.00 N ATOM 518 CA TYR A 76 2.522 -2.531 7.544 1.00 0.00 C ATOM 519 C TYR A 76 3.862 -3.018 8.088 1.00 0.00 C ATOM 520 O TYR A 76 4.041 -4.207 8.350 1.00 0.00 O ATOM 521 CB TYR A 76 2.434 -2.819 6.042 1.00 0.00 C ATOM 522 CG TYR A 76 1.033 -3.130 5.551 1.00 0.00 C ATOM 523 CD1 TYR A 76 -0.086 -2.834 6.324 1.00 0.00 C ATOM 524 CD2 TYR A 76 0.831 -3.722 4.310 1.00 0.00 C ATOM 525 CE1 TYR A 76 -1.361 -3.119 5.873 1.00 0.00 C ATOM 526 CE2 TYR A 76 -0.441 -4.009 3.853 1.00 0.00 C ATOM 527 CZ TYR A 76 -1.533 -3.706 4.638 1.00 0.00 C ATOM 528 OH TYR A 76 -2.801 -3.991 4.186 1.00 0.00 O ATOM 0 H TYR A 76 2.610 -0.505 7.015 1.00 0.00 H new ATOM 0 HA TYR A 76 1.726 -3.068 8.060 1.00 0.00 H new ATOM 0 HB2 TYR A 76 2.816 -1.957 5.495 1.00 0.00 H new ATOM 0 HB3 TYR A 76 3.085 -3.661 5.806 1.00 0.00 H new ATOM 0 HD1 TYR A 76 0.044 -2.374 7.292 1.00 0.00 H new ATOM 0 HD2 TYR A 76 1.683 -3.962 3.692 1.00 0.00 H new ATOM 0 HE1 TYR A 76 -2.219 -2.883 6.486 1.00 0.00 H new ATOM 0 HE2 TYR A 76 -0.579 -4.469 2.885 1.00 0.00 H new ATOM 0 HH TYR A 76 -2.747 -4.402 3.298 1.00 0.00 H new ATOM 538 N GLY A 77 4.803 -2.092 8.256 1.00 0.00 N ATOM 539 CA GLY A 77 6.113 -2.450 8.767 1.00 0.00 C ATOM 540 C GLY A 77 7.094 -2.804 7.664 1.00 0.00 C ATOM 541 O GLY A 77 8.168 -3.342 7.932 1.00 0.00 O ATOM 0 H GLY A 77 4.681 -1.101 8.047 1.00 0.00 H new ATOM 0 HA2 GLY A 77 6.511 -1.619 9.349 1.00 0.00 H new ATOM 0 HA3 GLY A 77 6.015 -3.297 9.446 1.00 0.00 H new ATOM 545 N LEU A 78 6.726 -2.501 6.422 1.00 0.00 N ATOM 546 CA LEU A 78 7.584 -2.792 5.281 1.00 0.00 C ATOM 547 C LEU A 78 8.658 -1.720 5.121 1.00 0.00 C ATOM 548 O LEU A 78 8.762 -0.806 5.939 1.00 0.00 O ATOM 549 CB LEU A 78 6.750 -2.891 4.002 1.00 0.00 C ATOM 550 CG LEU A 78 5.450 -3.686 4.137 1.00 0.00 C ATOM 551 CD1 LEU A 78 4.608 -3.549 2.879 1.00 0.00 C ATOM 552 CD2 LEU A 78 5.749 -5.150 4.425 1.00 0.00 C ATOM 0 H LEU A 78 5.841 -2.055 6.182 1.00 0.00 H new ATOM 0 HA LEU A 78 8.075 -3.748 5.461 1.00 0.00 H new ATOM 0 HB2 LEU A 78 6.508 -1.883 3.665 1.00 0.00 H new ATOM 0 HB3 LEU A 78 7.360 -3.350 3.223 1.00 0.00 H new ATOM 0 HG LEU A 78 4.883 -3.280 4.974 1.00 0.00 H new ATOM 0 HD11 LEU A 78 3.687 -4.121 2.993 1.00 0.00 H new ATOM 0 HD12 LEU A 78 4.365 -2.499 2.716 1.00 0.00 H new ATOM 0 HD13 LEU A 78 5.167 -3.929 2.024 1.00 0.00 H new ATOM 0 HD21 LEU A 78 4.813 -5.701 4.518 1.00 0.00 H new ATOM 0 HD22 LEU A 78 6.337 -5.569 3.608 1.00 0.00 H new ATOM 0 HD23 LEU A 78 6.311 -5.230 5.355 1.00 0.00 H new ATOM 564 N LYS A 79 9.452 -1.836 4.062 1.00 0.00 N ATOM 565 CA LYS A 79 10.516 -0.875 3.795 1.00 0.00 C ATOM 566 C LYS A 79 10.653 -0.618 2.297 1.00 0.00 C ATOM 567 O LYS A 79 11.760 -0.473 1.780 1.00 0.00 O ATOM 568 CB LYS A 79 11.844 -1.378 4.365 1.00 0.00 C ATOM 569 CG LYS A 79 12.599 -0.330 5.167 1.00 0.00 C ATOM 570 CD LYS A 79 12.885 0.911 4.335 1.00 0.00 C ATOM 571 CE LYS A 79 14.332 0.951 3.870 1.00 0.00 C ATOM 572 NZ LYS A 79 15.113 2.006 4.574 1.00 0.00 N ATOM 0 H LYS A 79 9.379 -2.586 3.375 1.00 0.00 H new ATOM 0 HA LYS A 79 10.255 0.064 4.283 1.00 0.00 H new ATOM 0 HB2 LYS A 79 11.652 -2.242 5.002 1.00 0.00 H new ATOM 0 HB3 LYS A 79 12.475 -1.720 3.545 1.00 0.00 H new ATOM 0 HG2 LYS A 79 12.016 -0.054 6.046 1.00 0.00 H new ATOM 0 HG3 LYS A 79 13.537 -0.752 5.527 1.00 0.00 H new ATOM 0 HD2 LYS A 79 12.223 0.930 3.469 1.00 0.00 H new ATOM 0 HD3 LYS A 79 12.666 1.802 4.923 1.00 0.00 H new ATOM 0 HE2 LYS A 79 14.796 -0.020 4.043 1.00 0.00 H new ATOM 0 HE3 LYS A 79 14.363 1.132 2.796 1.00 0.00 H new ATOM 0 HZ1 LYS A 79 16.094 2.000 4.229 1.00 0.00 H new ATOM 0 HZ2 LYS A 79 14.686 2.936 4.389 1.00 0.00 H new ATOM 0 HZ3 LYS A 79 15.105 1.819 5.597 1.00 0.00 H new ATOM 586 N SER A 80 9.519 -0.563 1.606 1.00 0.00 N ATOM 587 CA SER A 80 9.511 -0.323 0.168 1.00 0.00 C ATOM 588 C SER A 80 9.744 1.153 -0.137 1.00 0.00 C ATOM 589 O SER A 80 10.030 1.944 0.761 1.00 0.00 O ATOM 590 CB SER A 80 8.181 -0.777 -0.436 1.00 0.00 C ATOM 591 OG SER A 80 8.357 -1.247 -1.761 1.00 0.00 O ATOM 0 H SER A 80 8.594 -0.681 2.019 1.00 0.00 H new ATOM 0 HA SER A 80 10.321 -0.900 -0.278 1.00 0.00 H new ATOM 0 HB2 SER A 80 7.749 -1.567 0.179 1.00 0.00 H new ATOM 0 HB3 SER A 80 7.474 0.053 -0.432 1.00 0.00 H new ATOM 0 HG SER A 80 8.157 -0.525 -2.393 1.00 0.00 H new ATOM 597 N GLY A 81 9.617 1.518 -1.409 1.00 0.00 N ATOM 598 CA GLY A 81 9.815 2.900 -1.807 1.00 0.00 C ATOM 599 C GLY A 81 10.825 3.048 -2.928 1.00 0.00 C ATOM 600 O GLY A 81 11.618 2.142 -3.184 1.00 0.00 O ATOM 0 H GLY A 81 9.381 0.882 -2.171 1.00 0.00 H new ATOM 0 HA2 GLY A 81 8.862 3.322 -2.125 1.00 0.00 H new ATOM 0 HA3 GLY A 81 10.148 3.478 -0.945 1.00 0.00 H new ATOM 604 N LEU A 82 10.797 4.200 -3.595 1.00 0.00 N ATOM 605 CA LEU A 82 11.716 4.479 -4.695 1.00 0.00 C ATOM 606 C LEU A 82 11.425 3.592 -5.903 1.00 0.00 C ATOM 607 O LEU A 82 12.316 3.308 -6.703 1.00 0.00 O ATOM 608 CB LEU A 82 13.166 4.285 -4.244 1.00 0.00 C ATOM 609 CG LEU A 82 13.550 5.027 -2.963 1.00 0.00 C ATOM 610 CD1 LEU A 82 14.625 4.264 -2.205 1.00 0.00 C ATOM 611 CD2 LEU A 82 14.024 6.437 -3.287 1.00 0.00 C ATOM 0 H LEU A 82 10.145 4.958 -3.391 1.00 0.00 H new ATOM 0 HA LEU A 82 11.569 5.518 -4.992 1.00 0.00 H new ATOM 0 HB2 LEU A 82 13.345 3.220 -4.097 1.00 0.00 H new ATOM 0 HB3 LEU A 82 13.827 4.611 -5.047 1.00 0.00 H new ATOM 0 HG LEU A 82 12.667 5.097 -2.328 1.00 0.00 H new ATOM 0 HD11 LEU A 82 14.885 4.808 -1.297 1.00 0.00 H new ATOM 0 HD12 LEU A 82 14.251 3.275 -1.941 1.00 0.00 H new ATOM 0 HD13 LEU A 82 15.510 4.162 -2.833 1.00 0.00 H new ATOM 0 HD21 LEU A 82 14.293 6.951 -2.364 1.00 0.00 H new ATOM 0 HD22 LEU A 82 14.894 6.387 -3.942 1.00 0.00 H new ATOM 0 HD23 LEU A 82 13.225 6.984 -3.787 1.00 0.00 H new ATOM 623 N LYS A 83 10.175 3.155 -6.032 1.00 0.00 N ATOM 624 CA LYS A 83 9.782 2.299 -7.150 1.00 0.00 C ATOM 625 C LYS A 83 8.273 2.343 -7.411 1.00 0.00 C ATOM 626 O LYS A 83 7.794 1.762 -8.385 1.00 0.00 O ATOM 627 CB LYS A 83 10.219 0.858 -6.883 1.00 0.00 C ATOM 628 CG LYS A 83 11.255 0.345 -7.872 1.00 0.00 C ATOM 629 CD LYS A 83 12.446 -0.279 -7.162 1.00 0.00 C ATOM 630 CE LYS A 83 13.010 -1.453 -7.946 1.00 0.00 C ATOM 631 NZ LYS A 83 14.496 -1.505 -7.877 1.00 0.00 N ATOM 0 H LYS A 83 9.421 3.377 -5.382 1.00 0.00 H new ATOM 0 HA LYS A 83 10.281 2.679 -8.041 1.00 0.00 H new ATOM 0 HB2 LYS A 83 10.627 0.791 -5.874 1.00 0.00 H new ATOM 0 HB3 LYS A 83 9.344 0.209 -6.916 1.00 0.00 H new ATOM 0 HG2 LYS A 83 10.796 -0.392 -8.531 1.00 0.00 H new ATOM 0 HG3 LYS A 83 11.596 1.167 -8.502 1.00 0.00 H new ATOM 0 HD2 LYS A 83 13.222 0.473 -7.022 1.00 0.00 H new ATOM 0 HD3 LYS A 83 12.145 -0.614 -6.170 1.00 0.00 H new ATOM 0 HE2 LYS A 83 12.596 -2.383 -7.556 1.00 0.00 H new ATOM 0 HE3 LYS A 83 12.698 -1.378 -8.988 1.00 0.00 H new ATOM 0 HZ1 LYS A 83 14.841 -2.319 -8.424 1.00 0.00 H new ATOM 0 HZ2 LYS A 83 14.893 -0.629 -8.273 1.00 0.00 H new ATOM 0 HZ3 LYS A 83 14.794 -1.603 -6.886 1.00 0.00 H new ATOM 645 N LYS A 84 7.525 3.023 -6.545 1.00 0.00 N ATOM 646 CA LYS A 84 6.078 3.124 -6.700 1.00 0.00 C ATOM 647 C LYS A 84 5.429 1.743 -6.627 1.00 0.00 C ATOM 648 O LYS A 84 4.982 1.316 -5.562 1.00 0.00 O ATOM 649 CB LYS A 84 5.727 3.808 -8.024 1.00 0.00 C ATOM 650 CG LYS A 84 5.937 5.313 -8.006 1.00 0.00 C ATOM 651 CD LYS A 84 5.686 5.927 -9.374 1.00 0.00 C ATOM 652 CE LYS A 84 6.050 7.402 -9.397 1.00 0.00 C ATOM 653 NZ LYS A 84 5.191 8.201 -8.479 1.00 0.00 N ATOM 0 H LYS A 84 7.897 3.511 -5.730 1.00 0.00 H new ATOM 0 HA LYS A 84 5.689 3.730 -5.882 1.00 0.00 H new ATOM 0 HB2 LYS A 84 6.334 3.374 -8.819 1.00 0.00 H new ATOM 0 HB3 LYS A 84 4.685 3.598 -8.267 1.00 0.00 H new ATOM 0 HG2 LYS A 84 5.268 5.766 -7.274 1.00 0.00 H new ATOM 0 HG3 LYS A 84 6.955 5.536 -7.687 1.00 0.00 H new ATOM 0 HD2 LYS A 84 6.270 5.395 -10.125 1.00 0.00 H new ATOM 0 HD3 LYS A 84 4.636 5.806 -9.641 1.00 0.00 H new ATOM 0 HE2 LYS A 84 7.095 7.522 -9.113 1.00 0.00 H new ATOM 0 HE3 LYS A 84 5.950 7.785 -10.413 1.00 0.00 H new ATOM 0 HZ1 LYS A 84 5.031 9.144 -8.887 1.00 0.00 H new ATOM 0 HZ2 LYS A 84 4.278 7.720 -8.351 1.00 0.00 H new ATOM 0 HZ3 LYS A 84 5.664 8.298 -7.558 1.00 0.00 H new ATOM 667 N GLN A 85 5.382 1.045 -7.761 1.00 0.00 N ATOM 668 CA GLN A 85 4.792 -0.289 -7.816 1.00 0.00 C ATOM 669 C GLN A 85 5.317 -1.164 -6.685 1.00 0.00 C ATOM 670 O GLN A 85 4.558 -1.886 -6.039 1.00 0.00 O ATOM 671 CB GLN A 85 5.088 -0.946 -9.161 1.00 0.00 C ATOM 672 CG GLN A 85 4.265 -2.198 -9.421 1.00 0.00 C ATOM 673 CD GLN A 85 3.233 -2.002 -10.514 1.00 0.00 C ATOM 674 OE1 GLN A 85 2.075 -1.685 -10.241 1.00 0.00 O ATOM 675 NE2 GLN A 85 3.648 -2.191 -11.761 1.00 0.00 N ATOM 0 H GLN A 85 5.745 1.382 -8.652 1.00 0.00 H new ATOM 0 HA GLN A 85 3.713 -0.185 -7.700 1.00 0.00 H new ATOM 0 HB2 GLN A 85 4.900 -0.226 -9.957 1.00 0.00 H new ATOM 0 HB3 GLN A 85 6.147 -1.201 -9.206 1.00 0.00 H new ATOM 0 HG2 GLN A 85 4.931 -3.015 -9.698 1.00 0.00 H new ATOM 0 HG3 GLN A 85 3.762 -2.495 -8.501 1.00 0.00 H new ATOM 0 HE21 GLN A 85 4.617 -2.453 -11.942 1.00 0.00 H new ATOM 0 HE22 GLN A 85 2.998 -2.074 -12.538 1.00 0.00 H new ATOM 684 N GLU A 86 6.623 -1.092 -6.452 1.00 0.00 N ATOM 685 CA GLU A 86 7.258 -1.875 -5.397 1.00 0.00 C ATOM 686 C GLU A 86 6.481 -1.754 -4.091 1.00 0.00 C ATOM 687 O GLU A 86 6.196 -2.756 -3.435 1.00 0.00 O ATOM 688 CB GLU A 86 8.708 -1.426 -5.197 1.00 0.00 C ATOM 689 CG GLU A 86 9.435 -2.173 -4.091 1.00 0.00 C ATOM 690 CD GLU A 86 10.386 -3.226 -4.626 1.00 0.00 C ATOM 691 OE1 GLU A 86 11.458 -2.850 -5.145 1.00 0.00 O ATOM 692 OE2 GLU A 86 10.058 -4.428 -4.526 1.00 0.00 O ATOM 0 H GLU A 86 7.263 -0.499 -6.980 1.00 0.00 H new ATOM 0 HA GLU A 86 7.255 -2.922 -5.701 1.00 0.00 H new ATOM 0 HB2 GLU A 86 9.252 -1.560 -6.132 1.00 0.00 H new ATOM 0 HB3 GLU A 86 8.720 -0.360 -4.971 1.00 0.00 H new ATOM 0 HG2 GLU A 86 9.992 -1.461 -3.482 1.00 0.00 H new ATOM 0 HG3 GLU A 86 8.704 -2.648 -3.437 1.00 0.00 H new ATOM 699 N LEU A 87 6.117 -0.527 -3.729 1.00 0.00 N ATOM 700 CA LEU A 87 5.346 -0.301 -2.514 1.00 0.00 C ATOM 701 C LEU A 87 4.013 -1.017 -2.632 1.00 0.00 C ATOM 702 O LEU A 87 3.616 -1.777 -1.749 1.00 0.00 O ATOM 703 CB LEU A 87 5.113 1.197 -2.287 1.00 0.00 C ATOM 704 CG LEU A 87 6.380 2.046 -2.145 1.00 0.00 C ATOM 705 CD1 LEU A 87 6.269 3.316 -2.976 1.00 0.00 C ATOM 706 CD2 LEU A 87 6.633 2.386 -0.683 1.00 0.00 C ATOM 0 H LEU A 87 6.342 0.318 -4.255 1.00 0.00 H new ATOM 0 HA LEU A 87 5.904 -0.691 -1.663 1.00 0.00 H new ATOM 0 HB2 LEU A 87 4.527 1.586 -3.120 1.00 0.00 H new ATOM 0 HB3 LEU A 87 4.510 1.321 -1.387 1.00 0.00 H new ATOM 0 HG LEU A 87 7.225 1.466 -2.515 1.00 0.00 H new ATOM 0 HD11 LEU A 87 7.178 3.906 -2.862 1.00 0.00 H new ATOM 0 HD12 LEU A 87 6.136 3.054 -4.026 1.00 0.00 H new ATOM 0 HD13 LEU A 87 5.413 3.899 -2.636 1.00 0.00 H new ATOM 0 HD21 LEU A 87 7.537 2.989 -0.601 1.00 0.00 H new ATOM 0 HD22 LEU A 87 5.786 2.946 -0.288 1.00 0.00 H new ATOM 0 HD23 LEU A 87 6.758 1.466 -0.112 1.00 0.00 H new ATOM 718 N LEU A 88 3.338 -0.783 -3.752 1.00 0.00 N ATOM 719 CA LEU A 88 2.058 -1.418 -4.023 1.00 0.00 C ATOM 720 C LEU A 88 2.175 -2.926 -3.844 1.00 0.00 C ATOM 721 O LEU A 88 1.404 -3.537 -3.104 1.00 0.00 O ATOM 722 CB LEU A 88 1.585 -1.087 -5.442 1.00 0.00 C ATOM 723 CG LEU A 88 1.674 0.394 -5.833 1.00 0.00 C ATOM 724 CD1 LEU A 88 1.410 0.577 -7.322 1.00 0.00 C ATOM 725 CD2 LEU A 88 0.699 1.224 -5.010 1.00 0.00 C ATOM 0 H LEU A 88 3.660 -0.155 -4.489 1.00 0.00 H new ATOM 0 HA LEU A 88 1.322 -1.035 -3.316 1.00 0.00 H new ATOM 0 HB2 LEU A 88 2.176 -1.669 -6.149 1.00 0.00 H new ATOM 0 HB3 LEU A 88 0.550 -1.412 -5.548 1.00 0.00 H new ATOM 0 HG LEU A 88 2.685 0.742 -5.622 1.00 0.00 H new ATOM 0 HD11 LEU A 88 1.478 1.635 -7.576 1.00 0.00 H new ATOM 0 HD12 LEU A 88 2.150 0.018 -7.894 1.00 0.00 H new ATOM 0 HD13 LEU A 88 0.412 0.210 -7.562 1.00 0.00 H new ATOM 0 HD21 LEU A 88 0.777 2.271 -5.301 1.00 0.00 H new ATOM 0 HD22 LEU A 88 -0.318 0.873 -5.187 1.00 0.00 H new ATOM 0 HD23 LEU A 88 0.939 1.123 -3.951 1.00 0.00 H new ATOM 737 N GLU A 89 3.158 -3.520 -4.520 1.00 0.00 N ATOM 738 CA GLU A 89 3.390 -4.955 -4.425 1.00 0.00 C ATOM 739 C GLU A 89 3.532 -5.381 -2.970 1.00 0.00 C ATOM 740 O GLU A 89 2.868 -6.313 -2.518 1.00 0.00 O ATOM 741 CB GLU A 89 4.641 -5.348 -5.213 1.00 0.00 C ATOM 742 CG GLU A 89 4.498 -6.660 -5.967 1.00 0.00 C ATOM 743 CD GLU A 89 5.282 -7.790 -5.327 1.00 0.00 C ATOM 744 OE1 GLU A 89 5.106 -8.021 -4.113 1.00 0.00 O ATOM 745 OE2 GLU A 89 6.071 -8.443 -6.042 1.00 0.00 O ATOM 0 H GLU A 89 3.804 -3.028 -5.138 1.00 0.00 H new ATOM 0 HA GLU A 89 2.530 -5.468 -4.854 1.00 0.00 H new ATOM 0 HB2 GLU A 89 4.877 -4.555 -5.922 1.00 0.00 H new ATOM 0 HB3 GLU A 89 5.484 -5.423 -4.526 1.00 0.00 H new ATOM 0 HG2 GLU A 89 3.444 -6.935 -6.014 1.00 0.00 H new ATOM 0 HG3 GLU A 89 4.837 -6.523 -6.994 1.00 0.00 H new ATOM 752 N ALA A 90 4.400 -4.685 -2.237 1.00 0.00 N ATOM 753 CA ALA A 90 4.621 -4.988 -0.829 1.00 0.00 C ATOM 754 C ALA A 90 3.300 -5.021 -0.074 1.00 0.00 C ATOM 755 O ALA A 90 3.059 -5.908 0.744 1.00 0.00 O ATOM 756 CB ALA A 90 5.565 -3.969 -0.209 1.00 0.00 C ATOM 0 H ALA A 90 4.959 -3.911 -2.596 1.00 0.00 H new ATOM 0 HA ALA A 90 5.081 -5.974 -0.757 1.00 0.00 H new ATOM 0 HB1 ALA A 90 5.720 -4.209 0.843 1.00 0.00 H new ATOM 0 HB2 ALA A 90 6.521 -3.994 -0.731 1.00 0.00 H new ATOM 0 HB3 ALA A 90 5.131 -2.973 -0.293 1.00 0.00 H new ATOM 762 N LEU A 91 2.441 -4.051 -0.368 1.00 0.00 N ATOM 763 CA LEU A 91 1.135 -3.971 0.269 1.00 0.00 C ATOM 764 C LEU A 91 0.281 -5.163 -0.120 1.00 0.00 C ATOM 765 O LEU A 91 -0.197 -5.909 0.735 1.00 0.00 O ATOM 766 CB LEU A 91 0.426 -2.685 -0.146 1.00 0.00 C ATOM 767 CG LEU A 91 0.781 -1.450 0.689 1.00 0.00 C ATOM 768 CD1 LEU A 91 1.104 -0.266 -0.212 1.00 0.00 C ATOM 769 CD2 LEU A 91 -0.356 -1.104 1.641 1.00 0.00 C ATOM 0 H LEU A 91 2.627 -3.310 -1.044 1.00 0.00 H new ATOM 0 HA LEU A 91 1.280 -3.973 1.349 1.00 0.00 H new ATOM 0 HB2 LEU A 91 0.662 -2.479 -1.190 1.00 0.00 H new ATOM 0 HB3 LEU A 91 -0.650 -2.847 -0.088 1.00 0.00 H new ATOM 0 HG LEU A 91 1.667 -1.680 1.281 1.00 0.00 H new ATOM 0 HD11 LEU A 91 1.353 0.600 0.401 1.00 0.00 H new ATOM 0 HD12 LEU A 91 1.952 -0.515 -0.850 1.00 0.00 H new ATOM 0 HD13 LEU A 91 0.238 -0.034 -0.833 1.00 0.00 H new ATOM 0 HD21 LEU A 91 -0.086 -0.225 2.226 1.00 0.00 H new ATOM 0 HD22 LEU A 91 -1.260 -0.896 1.068 1.00 0.00 H new ATOM 0 HD23 LEU A 91 -0.537 -1.944 2.312 1.00 0.00 H new ATOM 781 N THR A 92 0.098 -5.336 -1.422 1.00 0.00 N ATOM 782 CA THR A 92 -0.694 -6.436 -1.943 1.00 0.00 C ATOM 783 C THR A 92 -0.260 -7.756 -1.307 1.00 0.00 C ATOM 784 O THR A 92 -1.051 -8.425 -0.643 1.00 0.00 O ATOM 785 CB THR A 92 -0.559 -6.483 -3.468 1.00 0.00 C ATOM 786 OG1 THR A 92 -1.507 -5.626 -4.078 1.00 0.00 O ATOM 787 CG2 THR A 92 -0.745 -7.860 -4.063 1.00 0.00 C ATOM 0 H THR A 92 0.490 -4.724 -2.138 1.00 0.00 H new ATOM 0 HA THR A 92 -1.743 -6.279 -1.691 1.00 0.00 H new ATOM 0 HB THR A 92 0.464 -6.163 -3.667 1.00 0.00 H new ATOM 0 HG1 THR A 92 -1.406 -5.667 -5.052 1.00 0.00 H new ATOM 0 HG21 THR A 92 -0.634 -7.806 -5.146 1.00 0.00 H new ATOM 0 HG22 THR A 92 0.005 -8.537 -3.654 1.00 0.00 H new ATOM 0 HG23 THR A 92 -1.740 -8.231 -3.818 1.00 0.00 H new ATOM 795 N LYS A 93 1.006 -8.120 -1.503 1.00 0.00 N ATOM 796 CA LYS A 93 1.543 -9.352 -0.934 1.00 0.00 C ATOM 797 C LYS A 93 1.199 -9.468 0.550 1.00 0.00 C ATOM 798 O LYS A 93 1.067 -10.571 1.082 1.00 0.00 O ATOM 799 CB LYS A 93 3.060 -9.416 -1.130 1.00 0.00 C ATOM 800 CG LYS A 93 3.826 -8.365 -0.344 1.00 0.00 C ATOM 801 CD LYS A 93 5.224 -8.844 0.012 1.00 0.00 C ATOM 802 CE LYS A 93 5.636 -8.381 1.401 1.00 0.00 C ATOM 803 NZ LYS A 93 6.549 -7.207 1.347 1.00 0.00 N ATOM 0 H LYS A 93 1.677 -7.580 -2.050 1.00 0.00 H new ATOM 0 HA LYS A 93 1.084 -10.191 -1.457 1.00 0.00 H new ATOM 0 HB2 LYS A 93 3.413 -10.405 -0.836 1.00 0.00 H new ATOM 0 HB3 LYS A 93 3.285 -9.299 -2.190 1.00 0.00 H new ATOM 0 HG2 LYS A 93 3.893 -7.448 -0.930 1.00 0.00 H new ATOM 0 HG3 LYS A 93 3.280 -8.122 0.568 1.00 0.00 H new ATOM 0 HD2 LYS A 93 5.260 -9.932 -0.035 1.00 0.00 H new ATOM 0 HD3 LYS A 93 5.936 -8.470 -0.723 1.00 0.00 H new ATOM 0 HE2 LYS A 93 4.747 -8.123 1.976 1.00 0.00 H new ATOM 0 HE3 LYS A 93 6.128 -9.200 1.925 1.00 0.00 H new ATOM 0 HZ1 LYS A 93 7.056 -7.119 2.251 1.00 0.00 H new ATOM 0 HZ2 LYS A 93 7.236 -7.336 0.577 1.00 0.00 H new ATOM 0 HZ3 LYS A 93 5.995 -6.344 1.176 1.00 0.00 H new ATOM 817 N HIS A 94 1.066 -8.322 1.216 1.00 0.00 N ATOM 818 CA HIS A 94 0.750 -8.296 2.640 1.00 0.00 C ATOM 819 C HIS A 94 -0.677 -8.771 2.907 1.00 0.00 C ATOM 820 O HIS A 94 -1.010 -9.149 4.030 1.00 0.00 O ATOM 821 CB HIS A 94 0.941 -6.885 3.197 1.00 0.00 C ATOM 822 CG HIS A 94 1.344 -6.863 4.639 1.00 0.00 C ATOM 823 ND1 HIS A 94 2.486 -6.235 5.091 1.00 0.00 N ATOM 824 CD2 HIS A 94 0.752 -7.395 5.734 1.00 0.00 C ATOM 825 CE1 HIS A 94 2.580 -6.384 6.401 1.00 0.00 C ATOM 826 NE2 HIS A 94 1.540 -7.084 6.815 1.00 0.00 N ATOM 0 H HIS A 94 1.172 -7.401 0.791 1.00 0.00 H new ATOM 0 HA HIS A 94 1.433 -8.980 3.143 1.00 0.00 H new ATOM 0 HB2 HIS A 94 1.700 -6.370 2.608 1.00 0.00 H new ATOM 0 HB3 HIS A 94 0.012 -6.327 3.079 1.00 0.00 H new ATOM 0 HD2 HIS A 94 -0.169 -7.959 5.754 1.00 0.00 H new ATOM 0 HE1 HIS A 94 3.372 -5.999 7.026 1.00 0.00 H new ATOM 0 HE2 HIS A 94 1.352 -7.351 7.781 1.00 0.00 H new ATOM 835 N PHE A 95 -1.519 -8.749 1.877 1.00 0.00 N ATOM 836 CA PHE A 95 -2.905 -9.177 2.024 1.00 0.00 C ATOM 837 C PHE A 95 -3.408 -9.843 0.745 1.00 0.00 C ATOM 838 O PHE A 95 -4.562 -9.670 0.354 1.00 0.00 O ATOM 839 CB PHE A 95 -3.795 -7.979 2.382 1.00 0.00 C ATOM 840 CG PHE A 95 -4.508 -8.117 3.704 1.00 0.00 C ATOM 841 CD1 PHE A 95 -4.858 -9.364 4.203 1.00 0.00 C ATOM 842 CD2 PHE A 95 -4.827 -6.991 4.447 1.00 0.00 C ATOM 843 CE1 PHE A 95 -5.511 -9.482 5.416 1.00 0.00 C ATOM 844 CE2 PHE A 95 -5.479 -7.105 5.660 1.00 0.00 C ATOM 845 CZ PHE A 95 -5.821 -8.352 6.145 1.00 0.00 C ATOM 0 H PHE A 95 -1.267 -8.441 0.938 1.00 0.00 H new ATOM 0 HA PHE A 95 -2.952 -9.908 2.831 1.00 0.00 H new ATOM 0 HB2 PHE A 95 -3.182 -7.078 2.404 1.00 0.00 H new ATOM 0 HB3 PHE A 95 -4.536 -7.842 1.594 1.00 0.00 H new ATOM 0 HD1 PHE A 95 -4.618 -10.252 3.637 1.00 0.00 H new ATOM 0 HD2 PHE A 95 -4.563 -6.013 4.073 1.00 0.00 H new ATOM 0 HE1 PHE A 95 -5.778 -10.458 5.793 1.00 0.00 H new ATOM 0 HE2 PHE A 95 -5.721 -6.219 6.229 1.00 0.00 H new ATOM 0 HZ PHE A 95 -6.330 -8.443 7.093 1.00 0.00 H new ATOM 855 N GLN A 96 -2.534 -10.610 0.101 1.00 0.00 N ATOM 856 CA GLN A 96 -2.888 -11.306 -1.130 1.00 0.00 C ATOM 857 C GLN A 96 -3.824 -12.476 -0.841 1.00 0.00 C ATOM 858 O GLN A 96 -3.456 -13.421 -0.143 1.00 0.00 O ATOM 859 CB GLN A 96 -1.627 -11.807 -1.839 1.00 0.00 C ATOM 860 CG GLN A 96 -1.242 -10.979 -3.054 1.00 0.00 C ATOM 861 CD GLN A 96 -2.269 -11.063 -4.166 1.00 0.00 C ATOM 862 OE1 GLN A 96 -3.239 -10.157 -4.147 1.00 0.00 O flip ATOM 863 NE2 GLN A 96 -2.190 -11.933 -5.034 1.00 0.00 N flip ATOM 0 H GLN A 96 -1.575 -10.765 0.412 1.00 0.00 H new ATOM 0 HA GLN A 96 -3.405 -10.602 -1.782 1.00 0.00 H new ATOM 0 HB2 GLN A 96 -0.798 -11.806 -1.131 1.00 0.00 H new ATOM 0 HB3 GLN A 96 -1.781 -12.841 -2.148 1.00 0.00 H new ATOM 0 HG2 GLN A 96 -1.119 -9.938 -2.756 1.00 0.00 H new ATOM 0 HG3 GLN A 96 -0.277 -11.319 -3.430 1.00 0.00 H new ATOM 0 HE21 GLN A 96 -1.427 -12.610 -5.010 1.00 0.00 H new ATOM 0 HE22 GLN A 96 -2.887 -11.977 -5.777 1.00 0.00 H new ATOM 872 N ASP A 97 -5.036 -12.408 -1.383 1.00 0.00 N ATOM 873 CA ASP A 97 -6.023 -13.462 -1.182 1.00 0.00 C ATOM 874 C ASP A 97 -5.769 -14.633 -2.127 1.00 0.00 C ATOM 875 O ASP A 97 -5.988 -15.788 -1.707 1.00 0.00 O ATOM 876 CB ASP A 97 -7.435 -12.916 -1.397 1.00 0.00 C ATOM 877 CG ASP A 97 -8.504 -13.862 -0.888 1.00 0.00 C ATOM 878 OD1 ASP A 97 -8.276 -14.507 0.157 1.00 0.00 O ATOM 879 OD2 ASP A 97 -9.569 -13.958 -1.534 1.00 0.00 O ATOM 880 OXT ASP A 97 -5.353 -14.384 -3.278 1.00 0.00 O ATOM 0 H ASP A 97 -5.358 -11.634 -1.964 1.00 0.00 H new ATOM 0 HA ASP A 97 -5.932 -13.819 -0.156 1.00 0.00 H new ATOM 0 HB2 ASP A 97 -7.532 -11.956 -0.890 1.00 0.00 H new ATOM 0 HB3 ASP A 97 -7.593 -12.732 -2.460 1.00 0.00 H new TER 885 ASP A 97