USER MOD reduce.3.24.130724 H: found=0, std=0, add=476, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 391 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 19 GLN : amide:sc= -3.16! K(o=-3.2!,f=-1.2) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -4.82! K(o=-4.8!,f=-0.22) USER MOD Single : A 31 HIS : no HD1:sc= -1.47 K(o=-1.5,f=-0.85) USER MOD Single : A 34 SER OG : rot 75:sc= -1.55 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 HIS : no HD1:sc= -0.209 X(o=-0.21,f=0) USER MOD Single : A 40 SER OG : rot 180:sc= -0.996 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 HIS : no HD1:sc= -13.5! C(o=-13!,f=-16!) USER MOD Single : A 49 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 50 ASN : amide:sc= -0.487 K(o=-0.49,f=1) USER MOD Single : A 51 MET CE :methyl 177:sc= -4.28! (180deg=-4.45!) USER MOD Single : A 52 MET CE :methyl -117:sc= -6.17! (180deg=-10.6!) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 GLN : amide:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 58 HIS : no HD1:sc= -0.123 X(o=-0.12,f=-0.011) USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 THR OG1 : rot 180:sc= 0 USER MOD Single : A 65 ASN : amide:sc= -0.011 X(o=-0.011,f=-0.14) USER MOD Single : A 66 CYS SG : rot -150:sc= -0.306 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 15 9.465 -4.843 -5.887 1.00 0.00 N ATOM 2 CA LEU A 15 8.526 -5.814 -6.419 1.00 0.00 C ATOM 3 C LEU A 15 7.283 -5.857 -5.527 1.00 0.00 C ATOM 4 O LEU A 15 6.180 -5.554 -5.977 1.00 0.00 O ATOM 5 CB LEU A 15 9.202 -7.174 -6.595 1.00 0.00 C ATOM 6 CG LEU A 15 8.563 -8.115 -7.621 1.00 0.00 C ATOM 7 CD1 LEU A 15 9.628 -8.938 -8.348 1.00 0.00 C ATOM 8 CD2 LEU A 15 7.504 -9.001 -6.963 1.00 0.00 C ATOM 0 HA LEU A 15 8.196 -5.517 -7.414 1.00 0.00 H new ATOM 0 HB2 LEU A 15 10.240 -7.007 -6.882 1.00 0.00 H new ATOM 0 HB3 LEU A 15 9.216 -7.678 -5.629 1.00 0.00 H new ATOM 0 HG LEU A 15 8.056 -7.510 -8.373 1.00 0.00 H new ATOM 0 HD11 LEU A 15 9.148 -9.598 -9.071 1.00 0.00 H new ATOM 0 HD12 LEU A 15 10.313 -8.268 -8.868 1.00 0.00 H new ATOM 0 HD13 LEU A 15 10.183 -9.535 -7.625 1.00 0.00 H new ATOM 0 HD21 LEU A 15 7.065 -9.660 -7.712 1.00 0.00 H new ATOM 0 HD22 LEU A 15 7.967 -9.600 -6.179 1.00 0.00 H new ATOM 0 HD23 LEU A 15 6.725 -8.375 -6.529 1.00 0.00 H new ATOM 19 N ARG A 16 7.504 -6.235 -4.277 1.00 0.00 N ATOM 20 CA ARG A 16 6.417 -6.321 -3.317 1.00 0.00 C ATOM 21 C ARG A 16 5.766 -4.950 -3.128 1.00 0.00 C ATOM 22 O ARG A 16 4.557 -4.803 -3.301 1.00 0.00 O ATOM 23 CB ARG A 16 6.916 -6.833 -1.964 1.00 0.00 C ATOM 24 CG ARG A 16 7.290 -8.315 -2.042 1.00 0.00 C ATOM 25 CD ARG A 16 6.047 -9.183 -2.243 1.00 0.00 C ATOM 26 NE ARG A 16 6.299 -10.189 -3.300 1.00 0.00 N ATOM 27 CZ ARG A 16 5.395 -11.104 -3.705 1.00 0.00 C ATOM 28 NH1 ARG A 16 4.166 -11.148 -3.145 1.00 0.00 N ATOM 29 NH2 ARG A 16 5.727 -11.956 -4.657 1.00 0.00 N ATOM 0 H ARG A 16 8.421 -6.485 -3.906 1.00 0.00 H new ATOM 0 HA ARG A 16 5.683 -7.024 -3.710 1.00 0.00 H new ATOM 0 HB2 ARG A 16 7.782 -6.252 -1.648 1.00 0.00 H new ATOM 0 HB3 ARG A 16 6.143 -6.689 -1.209 1.00 0.00 H new ATOM 0 HG2 ARG A 16 7.987 -8.475 -2.865 1.00 0.00 H new ATOM 0 HG3 ARG A 16 7.802 -8.613 -1.127 1.00 0.00 H new ATOM 0 HD2 ARG A 16 5.786 -9.682 -1.309 1.00 0.00 H new ATOM 0 HD3 ARG A 16 5.197 -8.558 -2.519 1.00 0.00 H new ATOM 0 HE ARG A 16 7.214 -10.190 -3.750 1.00 0.00 H new ATOM 0 HH11 ARG A 16 3.916 -10.486 -2.410 1.00 0.00 H new ATOM 0 HH12 ARG A 16 3.488 -11.843 -3.457 1.00 0.00 H new ATOM 0 HH21 ARG A 16 6.656 -11.916 -5.075 1.00 0.00 H new ATOM 0 HH22 ARG A 16 5.054 -12.654 -4.974 1.00 0.00 H new ATOM 39 N GLU A 17 6.596 -3.980 -2.776 1.00 0.00 N ATOM 40 CA GLU A 17 6.117 -2.625 -2.561 1.00 0.00 C ATOM 41 C GLU A 17 5.656 -2.010 -3.884 1.00 0.00 C ATOM 42 O GLU A 17 5.033 -0.949 -3.896 1.00 0.00 O ATOM 43 CB GLU A 17 7.192 -1.760 -1.900 1.00 0.00 C ATOM 44 CG GLU A 17 7.806 -2.476 -0.695 1.00 0.00 C ATOM 45 CD GLU A 17 9.087 -3.214 -1.089 1.00 0.00 C ATOM 46 OE1 GLU A 17 9.711 -2.874 -2.104 1.00 0.00 O ATOM 47 OE2 GLU A 17 9.427 -4.175 -0.298 1.00 0.00 O ATOM 0 H GLU A 17 7.598 -4.105 -2.634 1.00 0.00 H new ATOM 0 HA GLU A 17 5.264 -2.666 -1.884 1.00 0.00 H new ATOM 0 HB2 GLU A 17 7.972 -1.526 -2.625 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.757 -0.813 -1.582 1.00 0.00 H new ATOM 0 HG2 GLU A 17 8.026 -1.752 0.089 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.087 -3.184 -0.283 1.00 0.00 H new ATOM 53 N ARG A 18 5.981 -2.702 -4.967 1.00 0.00 N ATOM 54 CA ARG A 18 5.608 -2.235 -6.292 1.00 0.00 C ATOM 55 C ARG A 18 4.223 -2.766 -6.670 1.00 0.00 C ATOM 56 O ARG A 18 3.446 -2.072 -7.323 1.00 0.00 O ATOM 57 CB ARG A 18 6.625 -2.690 -7.342 1.00 0.00 C ATOM 58 CG ARG A 18 7.951 -1.942 -7.179 1.00 0.00 C ATOM 59 CD ARG A 18 7.928 -0.614 -7.935 1.00 0.00 C ATOM 60 NE ARG A 18 8.586 0.439 -7.129 1.00 0.00 N ATOM 61 CZ ARG A 18 8.425 1.763 -7.336 1.00 0.00 C ATOM 62 NH1 ARG A 18 7.626 2.208 -8.328 1.00 0.00 N ATOM 63 NH2 ARG A 18 9.061 2.616 -6.555 1.00 0.00 N ATOM 0 H ARG A 18 6.498 -3.581 -4.954 1.00 0.00 H new ATOM 0 HA ARG A 18 5.590 -1.145 -6.268 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.794 -3.763 -7.249 1.00 0.00 H new ATOM 0 HB3 ARG A 18 6.225 -2.516 -8.341 1.00 0.00 H new ATOM 0 HG2 ARG A 18 8.142 -1.759 -6.122 1.00 0.00 H new ATOM 0 HG3 ARG A 18 8.769 -2.560 -7.548 1.00 0.00 H new ATOM 0 HD2 ARG A 18 8.438 -0.722 -8.892 1.00 0.00 H new ATOM 0 HD3 ARG A 18 6.899 -0.328 -8.152 1.00 0.00 H new ATOM 0 HE ARG A 18 9.200 0.145 -6.369 1.00 0.00 H new ATOM 0 HH11 ARG A 18 7.139 1.542 -8.928 1.00 0.00 H new ATOM 0 HH12 ARG A 18 7.509 3.210 -8.478 1.00 0.00 H new ATOM 0 HH21 ARG A 18 9.664 2.272 -5.808 1.00 0.00 H new ATOM 0 HH22 ARG A 18 8.950 3.620 -6.699 1.00 0.00 H new ATOM 73 N GLN A 19 3.957 -3.992 -6.245 1.00 0.00 N ATOM 74 CA GLN A 19 2.681 -4.624 -6.531 1.00 0.00 C ATOM 75 C GLN A 19 1.662 -4.277 -5.443 1.00 0.00 C ATOM 76 O GLN A 19 0.491 -4.046 -5.736 1.00 0.00 O ATOM 77 CB GLN A 19 2.839 -6.139 -6.672 1.00 0.00 C ATOM 78 CG GLN A 19 3.232 -6.776 -5.337 1.00 0.00 C ATOM 79 CD GLN A 19 3.405 -8.289 -5.483 1.00 0.00 C ATOM 80 OE1 GLN A 19 2.470 -9.062 -5.354 1.00 0.00 O ATOM 81 NE2 GLN A 19 4.650 -8.668 -5.757 1.00 0.00 N ATOM 0 H GLN A 19 4.605 -4.565 -5.704 1.00 0.00 H new ATOM 0 HA GLN A 19 2.312 -4.241 -7.482 1.00 0.00 H new ATOM 0 HB2 GLN A 19 1.904 -6.574 -7.026 1.00 0.00 H new ATOM 0 HB3 GLN A 19 3.598 -6.361 -7.422 1.00 0.00 H new ATOM 0 HG2 GLN A 19 4.161 -6.333 -4.978 1.00 0.00 H new ATOM 0 HG3 GLN A 19 2.468 -6.564 -4.589 1.00 0.00 H new ATOM 0 HE21 GLN A 19 5.387 -7.969 -5.852 1.00 0.00 H new ATOM 0 HE22 GLN A 19 4.868 -9.658 -5.872 1.00 0.00 H new ATOM 88 N VAL A 20 2.146 -4.252 -4.210 1.00 0.00 N ATOM 89 CA VAL A 20 1.292 -3.937 -3.078 1.00 0.00 C ATOM 90 C VAL A 20 0.873 -2.468 -3.153 1.00 0.00 C ATOM 91 O VAL A 20 -0.300 -2.143 -2.972 1.00 0.00 O ATOM 92 CB VAL A 20 2.005 -4.291 -1.771 1.00 0.00 C ATOM 93 CG1 VAL A 20 1.190 -3.829 -0.559 1.00 0.00 C ATOM 94 CG2 VAL A 20 2.299 -5.789 -1.693 1.00 0.00 C ATOM 0 H VAL A 20 3.119 -4.445 -3.970 1.00 0.00 H new ATOM 0 HA VAL A 20 0.381 -4.535 -3.108 1.00 0.00 H new ATOM 0 HB VAL A 20 2.958 -3.762 -1.757 1.00 0.00 H new ATOM 0 HG11 VAL A 20 1.719 -4.093 0.357 1.00 0.00 H new ATOM 0 HG12 VAL A 20 1.055 -2.748 -0.602 1.00 0.00 H new ATOM 0 HG13 VAL A 20 0.215 -4.317 -0.569 1.00 0.00 H new ATOM 0 HG21 VAL A 20 2.806 -6.012 -0.754 1.00 0.00 H new ATOM 0 HG22 VAL A 20 1.364 -6.346 -1.742 1.00 0.00 H new ATOM 0 HG23 VAL A 20 2.938 -6.078 -2.528 1.00 0.00 H new ATOM 104 N LEU A 21 1.855 -1.619 -3.418 1.00 0.00 N ATOM 105 CA LEU A 21 1.603 -0.191 -3.519 1.00 0.00 C ATOM 106 C LEU A 21 0.582 0.065 -4.629 1.00 0.00 C ATOM 107 O LEU A 21 -0.472 0.650 -4.384 1.00 0.00 O ATOM 108 CB LEU A 21 2.916 0.572 -3.703 1.00 0.00 C ATOM 109 CG LEU A 21 2.805 2.098 -3.731 1.00 0.00 C ATOM 110 CD1 LEU A 21 1.801 2.595 -2.689 1.00 0.00 C ATOM 111 CD2 LEU A 21 4.178 2.751 -3.558 1.00 0.00 C ATOM 0 H LEU A 21 2.827 -1.892 -3.566 1.00 0.00 H new ATOM 0 HA LEU A 21 1.169 0.186 -2.593 1.00 0.00 H new ATOM 0 HB2 LEU A 21 3.593 0.291 -2.896 1.00 0.00 H new ATOM 0 HB3 LEU A 21 3.377 0.244 -4.635 1.00 0.00 H new ATOM 0 HG LEU A 21 2.427 2.394 -4.710 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.742 3.683 -2.731 1.00 0.00 H new ATOM 0 HD12 LEU A 21 0.819 2.170 -2.898 1.00 0.00 H new ATOM 0 HD13 LEU A 21 2.126 2.287 -1.695 1.00 0.00 H new ATOM 0 HD21 LEU A 21 4.071 3.835 -3.582 1.00 0.00 H new ATOM 0 HD22 LEU A 21 4.606 2.449 -2.602 1.00 0.00 H new ATOM 0 HD23 LEU A 21 4.836 2.434 -4.367 1.00 0.00 H new ATOM 122 N LYS A 22 0.930 -0.387 -5.826 1.00 0.00 N ATOM 123 CA LYS A 22 0.056 -0.214 -6.974 1.00 0.00 C ATOM 124 C LYS A 22 -1.383 -0.538 -6.567 1.00 0.00 C ATOM 125 O LYS A 22 -2.312 0.175 -6.944 1.00 0.00 O ATOM 126 CB LYS A 22 0.560 -1.039 -8.159 1.00 0.00 C ATOM 127 CG LYS A 22 0.142 -0.405 -9.487 1.00 0.00 C ATOM 128 CD LYS A 22 0.553 -1.284 -10.670 1.00 0.00 C ATOM 129 CE LYS A 22 1.713 -0.657 -11.442 1.00 0.00 C ATOM 130 NZ LYS A 22 2.770 -1.663 -11.699 1.00 0.00 N ATOM 0 H LYS A 22 1.805 -0.872 -6.025 1.00 0.00 H new ATOM 0 HA LYS A 22 0.067 0.823 -7.309 1.00 0.00 H new ATOM 0 HB2 LYS A 22 1.646 -1.118 -8.116 1.00 0.00 H new ATOM 0 HB3 LYS A 22 0.164 -2.053 -8.095 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -0.938 -0.256 -9.499 1.00 0.00 H new ATOM 0 HG3 LYS A 22 0.601 0.579 -9.584 1.00 0.00 H new ATOM 0 HD2 LYS A 22 0.842 -2.271 -10.310 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -0.298 -1.424 -11.336 1.00 0.00 H new ATOM 0 HE2 LYS A 22 1.351 -0.251 -12.387 1.00 0.00 H new ATOM 0 HE3 LYS A 22 2.127 0.177 -10.875 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 3.551 -1.220 -12.224 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 3.127 -2.031 -10.794 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 2.376 -2.445 -12.259 1.00 0.00 H new ATOM 139 N LEU A 23 -1.521 -1.612 -5.806 1.00 0.00 N ATOM 140 CA LEU A 23 -2.832 -2.039 -5.345 1.00 0.00 C ATOM 141 C LEU A 23 -3.296 -1.117 -4.215 1.00 0.00 C ATOM 142 O LEU A 23 -4.362 -0.511 -4.302 1.00 0.00 O ATOM 143 CB LEU A 23 -2.809 -3.519 -4.959 1.00 0.00 C ATOM 144 CG LEU A 23 -4.106 -4.080 -4.371 1.00 0.00 C ATOM 145 CD1 LEU A 23 -3.984 -5.582 -4.108 1.00 0.00 C ATOM 146 CD2 LEU A 23 -4.517 -3.308 -3.117 1.00 0.00 C ATOM 0 H LEU A 23 -0.747 -2.200 -5.496 1.00 0.00 H new ATOM 0 HA LEU A 23 -3.564 -1.954 -6.148 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -2.554 -4.101 -5.845 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -2.009 -3.673 -4.235 1.00 0.00 H new ATOM 0 HG LEU A 23 -4.901 -3.947 -5.105 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -4.919 -5.955 -3.690 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -3.772 -6.099 -5.044 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -3.173 -5.763 -3.402 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -5.441 -3.726 -2.719 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -3.730 -3.387 -2.367 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -4.673 -2.259 -3.370 1.00 0.00 H new ATOM 157 N ILE A 24 -2.471 -1.040 -3.181 1.00 0.00 N ATOM 158 CA ILE A 24 -2.783 -0.202 -2.035 1.00 0.00 C ATOM 159 C ILE A 24 -3.205 1.184 -2.524 1.00 0.00 C ATOM 160 O ILE A 24 -3.976 1.873 -1.855 1.00 0.00 O ATOM 161 CB ILE A 24 -1.608 -0.177 -1.055 1.00 0.00 C ATOM 162 CG1 ILE A 24 -2.099 -0.278 0.391 1.00 0.00 C ATOM 163 CG2 ILE A 24 -0.735 1.059 -1.278 1.00 0.00 C ATOM 164 CD1 ILE A 24 -0.955 -0.657 1.334 1.00 0.00 C ATOM 0 H ILE A 24 -1.587 -1.544 -3.113 1.00 0.00 H new ATOM 0 HA ILE A 24 -3.624 -0.614 -1.478 1.00 0.00 H new ATOM 0 HB ILE A 24 -0.985 -1.051 -1.246 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -2.529 0.675 0.700 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -2.892 -1.023 0.458 1.00 0.00 H new ATOM 0 HG21 ILE A 24 0.093 1.053 -0.569 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -0.342 1.048 -2.295 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -1.333 1.958 -1.130 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -1.331 -0.722 2.355 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -0.543 -1.621 1.037 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -0.175 0.102 1.283 1.00 0.00 H new ATOM 175 N ASP A 25 -2.684 1.554 -3.684 1.00 0.00 N ATOM 176 CA ASP A 25 -3.000 2.845 -4.271 1.00 0.00 C ATOM 177 C ASP A 25 -4.470 2.865 -4.690 1.00 0.00 C ATOM 178 O ASP A 25 -5.196 3.809 -4.379 1.00 0.00 O ATOM 179 CB ASP A 25 -2.149 3.109 -5.514 1.00 0.00 C ATOM 180 CG ASP A 25 -2.667 4.221 -6.428 1.00 0.00 C ATOM 181 OD1 ASP A 25 -2.908 4.004 -7.625 1.00 0.00 O ATOM 182 OD2 ASP A 25 -2.822 5.367 -5.856 1.00 0.00 O ATOM 0 H ASP A 25 -2.044 0.981 -4.234 1.00 0.00 H new ATOM 0 HA ASP A 25 -2.795 3.613 -3.525 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -1.138 3.362 -5.196 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -2.080 2.187 -6.091 1.00 0.00 H new ATOM 187 N GLU A 26 -4.867 1.813 -5.390 1.00 0.00 N ATOM 188 CA GLU A 26 -6.239 1.698 -5.857 1.00 0.00 C ATOM 189 C GLU A 26 -7.198 1.609 -4.667 1.00 0.00 C ATOM 190 O GLU A 26 -8.324 2.100 -4.735 1.00 0.00 O ATOM 191 CB GLU A 26 -6.403 0.494 -6.785 1.00 0.00 C ATOM 192 CG GLU A 26 -6.587 0.941 -8.236 1.00 0.00 C ATOM 193 CD GLU A 26 -5.717 0.108 -9.180 1.00 0.00 C ATOM 194 OE1 GLU A 26 -4.933 0.672 -9.961 1.00 0.00 O ATOM 195 OE2 GLU A 26 -5.875 -1.168 -9.085 1.00 0.00 O ATOM 0 H GLU A 26 -4.263 1.032 -5.646 1.00 0.00 H new ATOM 0 HA GLU A 26 -6.484 2.592 -6.430 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -5.528 -0.151 -6.708 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -7.263 -0.097 -6.471 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -7.635 0.844 -8.520 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -6.327 1.995 -8.331 1.00 0.00 H new ATOM 201 N GLY A 27 -6.716 0.977 -3.606 1.00 0.00 N ATOM 202 CA GLY A 27 -7.517 0.817 -2.404 1.00 0.00 C ATOM 203 C GLY A 27 -7.766 -0.663 -2.105 1.00 0.00 C ATOM 204 O GLY A 27 -7.970 -1.459 -3.020 1.00 0.00 O ATOM 0 H GLY A 27 -5.782 0.570 -3.554 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -7.009 1.282 -1.559 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -8.470 1.333 -2.526 1.00 0.00 H new ATOM 208 N TYR A 28 -7.742 -0.985 -0.820 1.00 0.00 N ATOM 209 CA TYR A 28 -7.964 -2.356 -0.389 1.00 0.00 C ATOM 210 C TYR A 28 -7.467 -2.568 1.043 1.00 0.00 C ATOM 211 O TYR A 28 -6.361 -3.066 1.251 1.00 0.00 O ATOM 212 CB TYR A 28 -7.145 -3.233 -1.336 1.00 0.00 C ATOM 213 CG TYR A 28 -7.982 -3.975 -2.380 1.00 0.00 C ATOM 214 CD1 TYR A 28 -9.124 -4.649 -1.997 1.00 0.00 C ATOM 215 CD2 TYR A 28 -7.598 -3.969 -3.705 1.00 0.00 C ATOM 216 CE1 TYR A 28 -9.913 -5.346 -2.977 1.00 0.00 C ATOM 217 CE2 TYR A 28 -8.387 -4.667 -4.687 1.00 0.00 C ATOM 218 CZ TYR A 28 -9.506 -5.322 -4.275 1.00 0.00 C ATOM 219 OH TYR A 28 -10.251 -5.980 -5.203 1.00 0.00 O ATOM 0 H TYR A 28 -7.573 -0.322 -0.064 1.00 0.00 H new ATOM 0 HA TYR A 28 -9.027 -2.598 -0.410 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -6.413 -2.610 -1.849 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -6.587 -3.962 -0.748 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -9.426 -4.653 -0.960 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -6.705 -3.441 -4.006 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -10.809 -5.877 -2.689 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -8.097 -4.670 -5.727 1.00 0.00 H new ATOM 0 HH TYR A 28 -9.840 -5.875 -6.087 1.00 0.00 H new ATOM 228 N THR A 29 -8.305 -2.179 1.991 1.00 0.00 N ATOM 229 CA THR A 29 -7.965 -2.319 3.396 1.00 0.00 C ATOM 230 C THR A 29 -6.652 -3.090 3.551 1.00 0.00 C ATOM 231 O THR A 29 -5.572 -2.523 3.383 1.00 0.00 O ATOM 232 CB THR A 29 -9.147 -2.984 4.105 1.00 0.00 C ATOM 233 OG1 THR A 29 -10.198 -2.028 3.998 1.00 0.00 O ATOM 234 CG2 THR A 29 -8.922 -3.122 5.612 1.00 0.00 C ATOM 0 H THR A 29 -9.221 -1.766 1.814 1.00 0.00 H new ATOM 0 HA THR A 29 -7.794 -1.348 3.861 1.00 0.00 H new ATOM 0 HB THR A 29 -9.323 -3.969 3.672 1.00 0.00 H new ATOM 0 HG1 THR A 29 -11.004 -2.379 4.431 1.00 0.00 H new ATOM 0 HG21 THR A 29 -9.790 -3.600 6.067 1.00 0.00 H new ATOM 0 HG22 THR A 29 -8.036 -3.730 5.793 1.00 0.00 H new ATOM 0 HG23 THR A 29 -8.780 -2.134 6.051 1.00 0.00 H new ATOM 242 N ASN A 30 -6.787 -4.368 3.871 1.00 0.00 N ATOM 243 CA ASN A 30 -5.625 -5.222 4.051 1.00 0.00 C ATOM 244 C ASN A 30 -5.938 -6.621 3.517 1.00 0.00 C ATOM 245 O ASN A 30 -5.153 -7.188 2.757 1.00 0.00 O ATOM 246 CB ASN A 30 -5.262 -5.352 5.533 1.00 0.00 C ATOM 247 CG ASN A 30 -4.028 -4.513 5.871 1.00 0.00 C ATOM 248 OD1 ASN A 30 -4.101 -3.315 6.087 1.00 0.00 O ATOM 249 ND2 ASN A 30 -2.895 -5.207 5.903 1.00 0.00 N ATOM 0 H ASN A 30 -7.684 -4.833 4.010 1.00 0.00 H new ATOM 0 HA ASN A 30 -4.790 -4.774 3.512 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -6.104 -5.031 6.147 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -5.072 -6.398 5.774 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -2.015 -4.738 6.118 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -2.905 -6.209 5.712 1.00 0.00 H new ATOM 255 N HIS A 31 -7.085 -7.137 3.933 1.00 0.00 N ATOM 256 CA HIS A 31 -7.510 -8.458 3.505 1.00 0.00 C ATOM 257 C HIS A 31 -7.613 -8.494 1.979 1.00 0.00 C ATOM 258 O HIS A 31 -7.240 -9.485 1.351 1.00 0.00 O ATOM 259 CB HIS A 31 -8.813 -8.860 4.197 1.00 0.00 C ATOM 260 CG HIS A 31 -9.100 -10.342 4.152 1.00 0.00 C ATOM 261 ND1 HIS A 31 -10.343 -10.874 4.447 1.00 0.00 N ATOM 262 CD2 HIS A 31 -8.294 -11.397 3.844 1.00 0.00 C ATOM 263 CE1 HIS A 31 -10.276 -12.191 4.320 1.00 0.00 C ATOM 264 NE2 HIS A 31 -9.005 -12.514 3.946 1.00 0.00 N ATOM 0 H HIS A 31 -7.733 -6.664 4.562 1.00 0.00 H new ATOM 0 HA HIS A 31 -6.766 -9.198 3.802 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -8.774 -8.539 5.238 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -9.640 -8.326 3.730 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -7.253 -11.335 3.564 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -11.086 -12.887 4.484 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -8.658 -13.457 3.773 1.00 0.00 H new ATOM 271 N GLY A 32 -8.120 -7.403 1.426 1.00 0.00 N ATOM 272 CA GLY A 32 -8.277 -7.298 -0.014 1.00 0.00 C ATOM 273 C GLY A 32 -6.917 -7.256 -0.713 1.00 0.00 C ATOM 274 O GLY A 32 -6.618 -8.109 -1.549 1.00 0.00 O ATOM 0 H GLY A 32 -8.428 -6.583 1.949 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -8.853 -8.146 -0.383 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -8.843 -6.398 -0.257 1.00 0.00 H new ATOM 278 N ILE A 33 -6.128 -6.258 -0.344 1.00 0.00 N ATOM 279 CA ILE A 33 -4.807 -6.093 -0.925 1.00 0.00 C ATOM 280 C ILE A 33 -4.039 -7.413 -0.815 1.00 0.00 C ATOM 281 O ILE A 33 -3.102 -7.654 -1.574 1.00 0.00 O ATOM 282 CB ILE A 33 -4.083 -4.907 -0.286 1.00 0.00 C ATOM 283 CG1 ILE A 33 -2.653 -4.787 -0.815 1.00 0.00 C ATOM 284 CG2 ILE A 33 -4.125 -4.997 1.240 1.00 0.00 C ATOM 285 CD1 ILE A 33 -1.866 -3.733 -0.032 1.00 0.00 C ATOM 0 H ILE A 33 -6.379 -5.555 0.351 1.00 0.00 H new ATOM 0 HA ILE A 33 -4.885 -5.854 -1.986 1.00 0.00 H new ATOM 0 HB ILE A 33 -4.607 -3.994 -0.569 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -2.151 -5.752 -0.739 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -2.673 -4.520 -1.872 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -3.603 -4.142 1.669 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -5.162 -4.996 1.576 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -3.640 -5.918 1.564 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -0.853 -3.667 -0.428 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -2.357 -2.765 -0.130 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -1.827 -4.015 1.020 1.00 0.00 H new ATOM 296 N SER A 34 -4.465 -8.231 0.137 1.00 0.00 N ATOM 297 CA SER A 34 -3.830 -9.520 0.355 1.00 0.00 C ATOM 298 C SER A 34 -4.539 -10.599 -0.465 1.00 0.00 C ATOM 299 O SER A 34 -3.892 -11.397 -1.141 1.00 0.00 O ATOM 300 CB SER A 34 -3.837 -9.890 1.839 1.00 0.00 C ATOM 301 OG SER A 34 -3.398 -8.812 2.661 1.00 0.00 O ATOM 0 H SER A 34 -5.242 -8.026 0.766 1.00 0.00 H new ATOM 0 HA SER A 34 -2.792 -9.451 0.029 1.00 0.00 H new ATOM 0 HB2 SER A 34 -4.844 -10.184 2.134 1.00 0.00 H new ATOM 0 HB3 SER A 34 -3.193 -10.754 2.000 1.00 0.00 H new ATOM 0 HG SER A 34 -4.108 -8.140 2.726 1.00 0.00 H new ATOM 306 N GLU A 35 -5.862 -10.589 -0.378 1.00 0.00 N ATOM 307 CA GLU A 35 -6.667 -11.558 -1.103 1.00 0.00 C ATOM 308 C GLU A 35 -6.556 -11.318 -2.610 1.00 0.00 C ATOM 309 O GLU A 35 -6.919 -12.180 -3.408 1.00 0.00 O ATOM 310 CB GLU A 35 -8.125 -11.513 -0.645 1.00 0.00 C ATOM 311 CG GLU A 35 -8.342 -12.397 0.584 1.00 0.00 C ATOM 312 CD GLU A 35 -9.108 -13.669 0.217 1.00 0.00 C ATOM 313 OE1 GLU A 35 -9.005 -14.147 -0.924 1.00 0.00 O ATOM 314 OE2 GLU A 35 -9.828 -14.166 1.164 1.00 0.00 O ATOM 0 H GLU A 35 -6.396 -9.925 0.183 1.00 0.00 H new ATOM 0 HA GLU A 35 -6.284 -12.555 -0.885 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -8.405 -10.486 -0.412 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -8.775 -11.845 -1.455 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -7.379 -12.662 1.020 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -8.894 -11.842 1.342 1.00 0.00 H new ATOM 320 N LYS A 36 -6.056 -10.140 -2.953 1.00 0.00 N ATOM 321 CA LYS A 36 -5.895 -9.774 -4.351 1.00 0.00 C ATOM 322 C LYS A 36 -4.504 -10.200 -4.828 1.00 0.00 C ATOM 323 O LYS A 36 -4.377 -10.931 -5.809 1.00 0.00 O ATOM 324 CB LYS A 36 -6.184 -8.285 -4.551 1.00 0.00 C ATOM 325 CG LYS A 36 -5.447 -7.744 -5.778 1.00 0.00 C ATOM 326 CD LYS A 36 -5.926 -6.333 -6.127 1.00 0.00 C ATOM 327 CE LYS A 36 -6.751 -6.336 -7.416 1.00 0.00 C ATOM 328 NZ LYS A 36 -6.109 -5.486 -8.443 1.00 0.00 N ATOM 0 H LYS A 36 -5.757 -9.427 -2.288 1.00 0.00 H new ATOM 0 HA LYS A 36 -6.621 -10.302 -4.970 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -7.257 -8.132 -4.670 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -5.879 -7.729 -3.664 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -4.374 -7.731 -5.586 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -5.610 -8.408 -6.627 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -6.526 -5.936 -5.308 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -5.067 -5.672 -6.242 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -6.850 -7.355 -7.789 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -7.758 -5.972 -7.211 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -6.681 -5.499 -9.311 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -6.037 -4.510 -8.090 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -5.157 -5.851 -8.650 1.00 0.00 H new ATOM 337 N LEU A 37 -3.496 -9.724 -4.111 1.00 0.00 N ATOM 338 CA LEU A 37 -2.120 -10.047 -4.448 1.00 0.00 C ATOM 339 C LEU A 37 -1.843 -11.509 -4.095 1.00 0.00 C ATOM 340 O LEU A 37 -1.363 -12.272 -4.931 1.00 0.00 O ATOM 341 CB LEU A 37 -1.160 -9.060 -3.782 1.00 0.00 C ATOM 342 CG LEU A 37 -1.571 -7.587 -3.831 1.00 0.00 C ATOM 343 CD1 LEU A 37 -0.872 -6.785 -2.731 1.00 0.00 C ATOM 344 CD2 LEU A 37 -1.322 -6.993 -5.219 1.00 0.00 C ATOM 0 H LEU A 37 -3.605 -9.117 -3.298 1.00 0.00 H new ATOM 0 HA LEU A 37 -1.955 -9.941 -5.520 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -1.040 -9.349 -2.738 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -0.183 -9.160 -4.254 1.00 0.00 H new ATOM 0 HG LEU A 37 -2.643 -7.526 -3.642 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -1.182 -5.742 -2.789 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -1.143 -7.191 -1.756 1.00 0.00 H new ATOM 0 HD13 LEU A 37 0.208 -6.851 -2.863 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -1.623 -5.945 -5.226 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -0.262 -7.068 -5.462 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -1.904 -7.542 -5.959 1.00 0.00 H new ATOM 355 N HIS A 38 -2.155 -11.854 -2.855 1.00 0.00 N ATOM 356 CA HIS A 38 -1.945 -13.212 -2.381 1.00 0.00 C ATOM 357 C HIS A 38 -2.158 -13.265 -0.866 1.00 0.00 C ATOM 358 O HIS A 38 -1.530 -12.514 -0.121 1.00 0.00 O ATOM 359 CB HIS A 38 -0.569 -13.729 -2.806 1.00 0.00 C ATOM 360 CG HIS A 38 -0.058 -14.875 -1.966 1.00 0.00 C ATOM 361 ND1 HIS A 38 -0.296 -16.201 -2.284 1.00 0.00 N ATOM 362 CD2 HIS A 38 0.680 -14.881 -0.820 1.00 0.00 C ATOM 363 CE1 HIS A 38 0.279 -16.960 -1.362 1.00 0.00 C ATOM 364 NE2 HIS A 38 0.882 -16.141 -0.455 1.00 0.00 N ATOM 0 H HIS A 38 -2.552 -11.217 -2.164 1.00 0.00 H new ATOM 0 HA HIS A 38 -2.676 -13.879 -2.839 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -0.618 -14.048 -3.847 1.00 0.00 H new ATOM 0 HB3 HIS A 38 0.147 -12.909 -2.757 1.00 0.00 H new ATOM 0 HD2 HIS A 38 1.040 -14.007 -0.297 1.00 0.00 H new ATOM 0 HE1 HIS A 38 0.271 -18.040 -1.334 1.00 0.00 H new ATOM 0 HE2 HIS A 38 1.402 -16.446 0.368 1.00 0.00 H new ATOM 371 N ILE A 39 -3.044 -14.161 -0.456 1.00 0.00 N ATOM 372 CA ILE A 39 -3.347 -14.321 0.956 1.00 0.00 C ATOM 373 C ILE A 39 -2.051 -14.223 1.765 1.00 0.00 C ATOM 374 O ILE A 39 -1.195 -15.103 1.682 1.00 0.00 O ATOM 375 CB ILE A 39 -4.123 -15.617 1.193 1.00 0.00 C ATOM 376 CG1 ILE A 39 -5.398 -15.655 0.348 1.00 0.00 C ATOM 377 CG2 ILE A 39 -4.414 -15.818 2.681 1.00 0.00 C ATOM 378 CD1 ILE A 39 -5.458 -16.928 -0.499 1.00 0.00 C ATOM 0 H ILE A 39 -3.561 -14.783 -1.077 1.00 0.00 H new ATOM 0 HA ILE A 39 -4.000 -13.518 1.300 1.00 0.00 H new ATOM 0 HB ILE A 39 -3.500 -16.452 0.872 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -6.271 -15.606 0.999 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -5.434 -14.780 -0.301 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -4.967 -16.747 2.821 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -3.475 -15.868 3.232 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -5.008 -14.983 3.052 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -6.374 -16.929 -1.090 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -4.596 -16.962 -1.166 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -5.446 -17.801 0.154 1.00 0.00 H new ATOM 389 N SER A 40 -1.949 -13.146 2.529 1.00 0.00 N ATOM 390 CA SER A 40 -0.772 -12.921 3.352 1.00 0.00 C ATOM 391 C SER A 40 -0.840 -11.535 3.996 1.00 0.00 C ATOM 392 O SER A 40 0.106 -10.756 3.903 1.00 0.00 O ATOM 393 CB SER A 40 0.511 -13.063 2.530 1.00 0.00 C ATOM 394 OG SER A 40 1.495 -13.840 3.205 1.00 0.00 O ATOM 0 H SER A 40 -2.662 -12.419 2.596 1.00 0.00 H new ATOM 0 HA SER A 40 -0.754 -13.678 4.136 1.00 0.00 H new ATOM 0 HB2 SER A 40 0.278 -13.527 1.572 1.00 0.00 H new ATOM 0 HB3 SER A 40 0.915 -12.074 2.315 1.00 0.00 H new ATOM 0 HG SER A 40 2.297 -13.908 2.647 1.00 0.00 H new ATOM 399 N ILE A 41 -1.971 -11.270 4.633 1.00 0.00 N ATOM 400 CA ILE A 41 -2.175 -9.991 5.293 1.00 0.00 C ATOM 401 C ILE A 41 -0.933 -9.641 6.114 1.00 0.00 C ATOM 402 O ILE A 41 -0.571 -8.472 6.232 1.00 0.00 O ATOM 403 CB ILE A 41 -3.468 -10.011 6.112 1.00 0.00 C ATOM 404 CG1 ILE A 41 -4.696 -10.004 5.199 1.00 0.00 C ATOM 405 CG2 ILE A 41 -3.496 -8.860 7.121 1.00 0.00 C ATOM 406 CD1 ILE A 41 -5.976 -9.767 6.003 1.00 0.00 C ATOM 0 H ILE A 41 -2.755 -11.918 4.706 1.00 0.00 H new ATOM 0 HA ILE A 41 -2.304 -9.199 4.556 1.00 0.00 H new ATOM 0 HB ILE A 41 -3.497 -10.939 6.682 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -4.587 -9.226 4.444 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -4.765 -10.954 4.670 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -4.425 -8.897 7.690 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -2.650 -8.952 7.802 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -3.433 -7.910 6.591 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -6.834 -9.767 5.330 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -6.094 -10.560 6.741 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -5.913 -8.805 6.511 1.00 0.00 H new ATOM 417 N LYS A 42 -0.313 -10.677 6.662 1.00 0.00 N ATOM 418 CA LYS A 42 0.881 -10.493 7.469 1.00 0.00 C ATOM 419 C LYS A 42 2.005 -9.940 6.591 1.00 0.00 C ATOM 420 O LYS A 42 2.711 -9.016 6.989 1.00 0.00 O ATOM 421 CB LYS A 42 1.246 -11.794 8.189 1.00 0.00 C ATOM 422 CG LYS A 42 1.312 -11.582 9.704 1.00 0.00 C ATOM 423 CD LYS A 42 1.945 -12.788 10.398 1.00 0.00 C ATOM 424 CE LYS A 42 3.407 -12.511 10.752 1.00 0.00 C ATOM 425 NZ LYS A 42 3.882 -13.465 11.779 1.00 0.00 N ATOM 0 H LYS A 42 -0.616 -11.646 6.563 1.00 0.00 H new ATOM 0 HA LYS A 42 0.701 -9.760 8.255 1.00 0.00 H new ATOM 0 HB2 LYS A 42 0.508 -12.562 7.957 1.00 0.00 H new ATOM 0 HB3 LYS A 42 2.208 -12.157 7.827 1.00 0.00 H new ATOM 0 HG2 LYS A 42 1.891 -10.685 9.925 1.00 0.00 H new ATOM 0 HG3 LYS A 42 0.308 -11.418 10.096 1.00 0.00 H new ATOM 0 HD2 LYS A 42 1.387 -13.026 11.303 1.00 0.00 H new ATOM 0 HD3 LYS A 42 1.884 -13.660 9.747 1.00 0.00 H new ATOM 0 HE2 LYS A 42 4.025 -12.592 9.858 1.00 0.00 H new ATOM 0 HE3 LYS A 42 3.511 -11.490 11.120 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 4.876 -13.263 12.007 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 3.303 -13.368 12.637 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 3.801 -14.436 11.415 1.00 0.00 H new ATOM 434 N THR A 43 2.135 -10.530 5.411 1.00 0.00 N ATOM 435 CA THR A 43 3.161 -10.108 4.474 1.00 0.00 C ATOM 436 C THR A 43 3.000 -8.624 4.139 1.00 0.00 C ATOM 437 O THR A 43 3.985 -7.891 4.063 1.00 0.00 O ATOM 438 CB THR A 43 3.083 -11.020 3.246 1.00 0.00 C ATOM 439 OG1 THR A 43 4.445 -11.238 2.889 1.00 0.00 O ATOM 440 CG2 THR A 43 2.489 -10.311 2.028 1.00 0.00 C ATOM 0 H THR A 43 1.547 -11.296 5.083 1.00 0.00 H new ATOM 0 HA THR A 43 4.156 -10.205 4.907 1.00 0.00 H new ATOM 0 HB THR A 43 2.483 -11.899 3.484 1.00 0.00 H new ATOM 0 HG1 THR A 43 4.488 -11.821 2.103 1.00 0.00 H new ATOM 0 HG21 THR A 43 2.456 -11.001 1.185 1.00 0.00 H new ATOM 0 HG22 THR A 43 1.479 -9.974 2.260 1.00 0.00 H new ATOM 0 HG23 THR A 43 3.108 -9.452 1.769 1.00 0.00 H new ATOM 448 N VAL A 44 1.751 -8.226 3.948 1.00 0.00 N ATOM 449 CA VAL A 44 1.448 -6.841 3.622 1.00 0.00 C ATOM 450 C VAL A 44 2.101 -5.925 4.659 1.00 0.00 C ATOM 451 O VAL A 44 2.700 -4.909 4.307 1.00 0.00 O ATOM 452 CB VAL A 44 -0.066 -6.648 3.521 1.00 0.00 C ATOM 453 CG1 VAL A 44 -0.459 -5.210 3.870 1.00 0.00 C ATOM 454 CG2 VAL A 44 -0.578 -7.033 2.132 1.00 0.00 C ATOM 0 H VAL A 44 0.937 -8.837 4.012 1.00 0.00 H new ATOM 0 HA VAL A 44 1.861 -6.576 2.649 1.00 0.00 H new ATOM 0 HB VAL A 44 -0.537 -7.311 4.247 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -1.540 -5.099 3.791 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -0.145 -4.984 4.889 1.00 0.00 H new ATOM 0 HG13 VAL A 44 0.028 -4.522 3.179 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -1.657 -6.886 2.088 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -0.096 -6.408 1.380 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -0.346 -8.080 1.936 1.00 0.00 H new ATOM 464 N GLU A 45 1.962 -6.314 5.918 1.00 0.00 N ATOM 465 CA GLU A 45 2.531 -5.540 7.009 1.00 0.00 C ATOM 466 C GLU A 45 4.019 -5.285 6.758 1.00 0.00 C ATOM 467 O GLU A 45 4.486 -4.154 6.871 1.00 0.00 O ATOM 468 CB GLU A 45 2.312 -6.241 8.350 1.00 0.00 C ATOM 469 CG GLU A 45 2.569 -5.284 9.516 1.00 0.00 C ATOM 470 CD GLU A 45 3.457 -5.939 10.577 1.00 0.00 C ATOM 471 OE1 GLU A 45 4.684 -5.771 10.550 1.00 0.00 O ATOM 472 OE2 GLU A 45 2.826 -6.644 11.455 1.00 0.00 O ATOM 0 H GLU A 45 1.463 -7.155 6.207 1.00 0.00 H new ATOM 0 HA GLU A 45 2.020 -4.578 7.053 1.00 0.00 H new ATOM 0 HB2 GLU A 45 1.292 -6.620 8.404 1.00 0.00 H new ATOM 0 HB3 GLU A 45 2.976 -7.102 8.428 1.00 0.00 H new ATOM 0 HG2 GLU A 45 3.046 -4.376 9.148 1.00 0.00 H new ATOM 0 HG3 GLU A 45 1.620 -4.987 9.963 1.00 0.00 H new ATOM 478 N THR A 46 4.722 -6.358 6.425 1.00 0.00 N ATOM 479 CA THR A 46 6.148 -6.265 6.158 1.00 0.00 C ATOM 480 C THR A 46 6.408 -5.341 4.966 1.00 0.00 C ATOM 481 O THR A 46 7.389 -4.596 4.956 1.00 0.00 O ATOM 482 CB THR A 46 6.684 -7.682 5.955 1.00 0.00 C ATOM 483 OG1 THR A 46 6.541 -8.294 7.235 1.00 0.00 O ATOM 484 CG2 THR A 46 8.192 -7.706 5.697 1.00 0.00 C ATOM 0 H THR A 46 4.331 -7.296 6.334 1.00 0.00 H new ATOM 0 HA THR A 46 6.679 -5.818 6.998 1.00 0.00 H new ATOM 0 HB THR A 46 6.165 -8.150 5.118 1.00 0.00 H new ATOM 0 HG1 THR A 46 6.864 -9.218 7.194 1.00 0.00 H new ATOM 0 HG21 THR A 46 8.521 -8.736 5.560 1.00 0.00 H new ATOM 0 HG22 THR A 46 8.417 -7.130 4.799 1.00 0.00 H new ATOM 0 HG23 THR A 46 8.714 -7.269 6.548 1.00 0.00 H new ATOM 492 N HIS A 47 5.514 -5.417 3.992 1.00 0.00 N ATOM 493 CA HIS A 47 5.634 -4.597 2.800 1.00 0.00 C ATOM 494 C HIS A 47 5.543 -3.118 3.182 1.00 0.00 C ATOM 495 O HIS A 47 6.230 -2.279 2.602 1.00 0.00 O ATOM 496 CB HIS A 47 4.595 -5.003 1.753 1.00 0.00 C ATOM 497 CG HIS A 47 4.809 -6.383 1.178 1.00 0.00 C ATOM 498 ND1 HIS A 47 3.792 -7.121 0.600 1.00 0.00 N ATOM 499 CD2 HIS A 47 5.937 -7.147 1.094 1.00 0.00 C ATOM 500 CE1 HIS A 47 4.294 -8.278 0.193 1.00 0.00 C ATOM 501 NE2 HIS A 47 5.622 -8.293 0.501 1.00 0.00 N ATOM 0 H HIS A 47 4.702 -6.035 4.004 1.00 0.00 H new ATOM 0 HA HIS A 47 6.609 -4.759 2.341 1.00 0.00 H new ATOM 0 HB2 HIS A 47 3.604 -4.958 2.204 1.00 0.00 H new ATOM 0 HB3 HIS A 47 4.609 -4.276 0.941 1.00 0.00 H new ATOM 0 HD2 HIS A 47 6.918 -6.867 1.449 1.00 0.00 H new ATOM 0 HE1 HIS A 47 3.747 -9.070 -0.297 1.00 0.00 H new ATOM 0 HE2 HIS A 47 6.268 -9.059 0.308 1.00 0.00 H new ATOM 508 N ARG A 48 4.688 -2.843 4.156 1.00 0.00 N ATOM 509 CA ARG A 48 4.498 -1.480 4.623 1.00 0.00 C ATOM 510 C ARG A 48 5.836 -0.872 5.046 1.00 0.00 C ATOM 511 O ARG A 48 6.213 0.199 4.577 1.00 0.00 O ATOM 512 CB ARG A 48 3.528 -1.433 5.805 1.00 0.00 C ATOM 513 CG ARG A 48 2.131 -1.893 5.385 1.00 0.00 C ATOM 514 CD ARG A 48 1.141 -1.768 6.546 1.00 0.00 C ATOM 515 NE ARG A 48 0.360 -3.018 6.682 1.00 0.00 N ATOM 516 CZ ARG A 48 -0.332 -3.360 7.790 1.00 0.00 C ATOM 517 NH1 ARG A 48 -0.347 -2.548 8.867 1.00 0.00 N ATOM 518 NH2 ARG A 48 -0.995 -4.502 7.801 1.00 0.00 N ATOM 0 H ARG A 48 4.119 -3.541 4.635 1.00 0.00 H new ATOM 0 HA ARG A 48 4.077 -0.903 3.799 1.00 0.00 H new ATOM 0 HB2 ARG A 48 3.898 -2.069 6.609 1.00 0.00 H new ATOM 0 HB3 ARG A 48 3.478 -0.418 6.199 1.00 0.00 H new ATOM 0 HG2 ARG A 48 1.785 -1.295 4.542 1.00 0.00 H new ATOM 0 HG3 ARG A 48 2.171 -2.928 5.047 1.00 0.00 H new ATOM 0 HD2 ARG A 48 1.678 -1.562 7.472 1.00 0.00 H new ATOM 0 HD3 ARG A 48 0.470 -0.927 6.373 1.00 0.00 H new ATOM 0 HE ARG A 48 0.343 -3.661 5.890 1.00 0.00 H new ATOM 0 HH11 ARG A 48 0.167 -1.667 8.849 1.00 0.00 H new ATOM 0 HH12 ARG A 48 -0.873 -2.815 9.699 1.00 0.00 H new ATOM 0 HH21 ARG A 48 -0.979 -5.109 6.981 1.00 0.00 H new ATOM 0 HH22 ARG A 48 -1.523 -4.777 8.629 1.00 0.00 H new ATOM 528 N MET A 49 6.521 -1.586 5.930 1.00 0.00 N ATOM 529 CA MET A 49 7.810 -1.130 6.421 1.00 0.00 C ATOM 530 C MET A 49 8.756 -0.810 5.264 1.00 0.00 C ATOM 531 O MET A 49 9.569 0.109 5.357 1.00 0.00 O ATOM 532 CB MET A 49 8.431 -2.214 7.306 1.00 0.00 C ATOM 533 CG MET A 49 8.401 -1.804 8.779 1.00 0.00 C ATOM 534 SD MET A 49 8.922 -3.170 9.804 1.00 0.00 S ATOM 535 CE MET A 49 7.365 -3.601 10.561 1.00 0.00 C ATOM 0 H MET A 49 6.207 -2.476 6.318 1.00 0.00 H new ATOM 0 HA MET A 49 7.656 -0.220 7.000 1.00 0.00 H new ATOM 0 HB2 MET A 49 7.889 -3.150 7.175 1.00 0.00 H new ATOM 0 HB3 MET A 49 9.460 -2.396 6.996 1.00 0.00 H new ATOM 0 HG2 MET A 49 9.056 -0.948 8.940 1.00 0.00 H new ATOM 0 HG3 MET A 49 7.394 -1.493 9.058 1.00 0.00 H new ATOM 0 HE1 MET A 49 7.510 -4.443 11.237 1.00 0.00 H new ATOM 0 HE2 MET A 49 6.984 -2.747 11.121 1.00 0.00 H new ATOM 0 HE3 MET A 49 6.648 -3.876 9.787 1.00 0.00 H new ATOM 543 N ASN A 50 8.621 -1.587 4.199 1.00 0.00 N ATOM 544 CA ASN A 50 9.455 -1.397 3.024 1.00 0.00 C ATOM 545 C ASN A 50 9.009 -0.133 2.286 1.00 0.00 C ATOM 546 O ASN A 50 9.832 0.723 1.962 1.00 0.00 O ATOM 547 CB ASN A 50 9.324 -2.577 2.059 1.00 0.00 C ATOM 548 CG ASN A 50 10.057 -3.809 2.596 1.00 0.00 C ATOM 549 OD1 ASN A 50 9.640 -4.445 3.549 1.00 0.00 O ATOM 550 ND2 ASN A 50 11.173 -4.106 1.934 1.00 0.00 N ATOM 0 H ASN A 50 7.947 -2.349 4.125 1.00 0.00 H new ATOM 0 HA ASN A 50 10.490 -1.314 3.356 1.00 0.00 H new ATOM 0 HB2 ASN A 50 8.271 -2.813 1.909 1.00 0.00 H new ATOM 0 HB3 ASN A 50 9.731 -2.303 1.086 1.00 0.00 H new ATOM 0 HD21 ASN A 50 11.736 -4.908 2.217 1.00 0.00 H new ATOM 0 HD22 ASN A 50 11.466 -3.531 1.144 1.00 0.00 H new ATOM 556 N MET A 51 7.709 -0.056 2.041 1.00 0.00 N ATOM 557 CA MET A 51 7.147 1.089 1.348 1.00 0.00 C ATOM 558 C MET A 51 7.427 2.386 2.111 1.00 0.00 C ATOM 559 O MET A 51 7.868 3.373 1.524 1.00 0.00 O ATOM 560 CB MET A 51 5.635 0.903 1.198 1.00 0.00 C ATOM 561 CG MET A 51 5.316 -0.354 0.385 1.00 0.00 C ATOM 562 SD MET A 51 4.037 -1.298 1.197 1.00 0.00 S ATOM 563 CE MET A 51 2.749 -0.065 1.281 1.00 0.00 C ATOM 0 H MET A 51 7.030 -0.768 2.310 1.00 0.00 H new ATOM 0 HA MET A 51 7.614 1.159 0.366 1.00 0.00 H new ATOM 0 HB2 MET A 51 5.174 0.830 2.183 1.00 0.00 H new ATOM 0 HB3 MET A 51 5.204 1.776 0.708 1.00 0.00 H new ATOM 0 HG2 MET A 51 4.993 -0.076 -0.618 1.00 0.00 H new ATOM 0 HG3 MET A 51 6.213 -0.963 0.274 1.00 0.00 H new ATOM 0 HE1 MET A 51 1.852 -0.505 1.716 1.00 0.00 H new ATOM 0 HE2 MET A 51 3.082 0.767 1.901 1.00 0.00 H new ATOM 0 HE3 MET A 51 2.526 0.297 0.277 1.00 0.00 H new ATOM 571 N MET A 52 7.160 2.340 3.408 1.00 0.00 N ATOM 572 CA MET A 52 7.377 3.499 4.258 1.00 0.00 C ATOM 573 C MET A 52 8.864 3.863 4.317 1.00 0.00 C ATOM 574 O MET A 52 9.216 5.006 4.607 1.00 0.00 O ATOM 575 CB MET A 52 6.869 3.200 5.670 1.00 0.00 C ATOM 576 CG MET A 52 5.363 2.930 5.663 1.00 0.00 C ATOM 577 SD MET A 52 4.498 4.315 4.942 1.00 0.00 S ATOM 578 CE MET A 52 4.194 3.673 3.304 1.00 0.00 C ATOM 0 H MET A 52 6.796 1.519 3.891 1.00 0.00 H new ATOM 0 HA MET A 52 6.830 4.343 3.837 1.00 0.00 H new ATOM 0 HB2 MET A 52 7.396 2.336 6.075 1.00 0.00 H new ATOM 0 HB3 MET A 52 7.088 4.043 6.326 1.00 0.00 H new ATOM 0 HG2 MET A 52 5.150 2.023 5.097 1.00 0.00 H new ATOM 0 HG3 MET A 52 5.011 2.760 6.681 1.00 0.00 H new ATOM 0 HE1 MET A 52 4.713 4.289 2.570 1.00 0.00 H new ATOM 0 HE2 MET A 52 4.559 2.648 3.241 1.00 0.00 H new ATOM 0 HE3 MET A 52 3.123 3.690 3.099 1.00 0.00 H new ATOM 586 N ARG A 53 9.694 2.870 4.038 1.00 0.00 N ATOM 587 CA ARG A 53 11.134 3.071 4.057 1.00 0.00 C ATOM 588 C ARG A 53 11.606 3.644 2.720 1.00 0.00 C ATOM 589 O ARG A 53 12.355 4.619 2.688 1.00 0.00 O ATOM 590 CB ARG A 53 11.870 1.758 4.330 1.00 0.00 C ATOM 591 CG ARG A 53 12.085 1.552 5.831 1.00 0.00 C ATOM 592 CD ARG A 53 12.672 0.168 6.115 1.00 0.00 C ATOM 593 NE ARG A 53 14.121 0.281 6.397 1.00 0.00 N ATOM 594 CZ ARG A 53 14.988 -0.752 6.328 1.00 0.00 C ATOM 595 NH1 ARG A 53 14.561 -1.984 5.982 1.00 0.00 N ATOM 596 NH2 ARG A 53 16.262 -0.537 6.601 1.00 0.00 N ATOM 0 H ARG A 53 9.398 1.924 3.798 1.00 0.00 H new ATOM 0 HA ARG A 53 11.361 3.774 4.858 1.00 0.00 H new ATOM 0 HB2 ARG A 53 11.297 0.925 3.923 1.00 0.00 H new ATOM 0 HB3 ARG A 53 12.832 1.763 3.818 1.00 0.00 H new ATOM 0 HG2 ARG A 53 12.755 2.321 6.215 1.00 0.00 H new ATOM 0 HG3 ARG A 53 11.137 1.664 6.357 1.00 0.00 H new ATOM 0 HD2 ARG A 53 12.162 -0.285 6.965 1.00 0.00 H new ATOM 0 HD3 ARG A 53 12.510 -0.488 5.259 1.00 0.00 H new ATOM 0 HE ARG A 53 14.487 1.196 6.660 1.00 0.00 H new ATOM 0 HH11 ARG A 53 13.576 -2.141 5.770 1.00 0.00 H new ATOM 0 HH12 ARG A 53 15.223 -2.758 5.933 1.00 0.00 H new ATOM 0 HH21 ARG A 53 16.578 0.398 6.859 1.00 0.00 H new ATOM 0 HH22 ARG A 53 16.931 -1.306 6.554 1.00 0.00 H new ATOM 606 N LYS A 54 11.149 3.014 1.647 1.00 0.00 N ATOM 607 CA LYS A 54 11.516 3.450 0.311 1.00 0.00 C ATOM 608 C LYS A 54 10.912 4.830 0.044 1.00 0.00 C ATOM 609 O LYS A 54 11.632 5.776 -0.270 1.00 0.00 O ATOM 610 CB LYS A 54 11.119 2.395 -0.724 1.00 0.00 C ATOM 611 CG LYS A 54 12.193 1.311 -0.842 1.00 0.00 C ATOM 612 CD LYS A 54 13.104 1.570 -2.043 1.00 0.00 C ATOM 613 CE LYS A 54 14.572 1.638 -1.614 1.00 0.00 C ATOM 614 NZ LYS A 54 15.440 1.915 -2.781 1.00 0.00 N ATOM 0 H LYS A 54 10.528 2.205 1.676 1.00 0.00 H new ATOM 0 HA LYS A 54 12.598 3.554 0.229 1.00 0.00 H new ATOM 0 HB2 LYS A 54 10.169 1.942 -0.440 1.00 0.00 H new ATOM 0 HB3 LYS A 54 10.969 2.870 -1.693 1.00 0.00 H new ATOM 0 HG2 LYS A 54 12.788 1.283 0.071 1.00 0.00 H new ATOM 0 HG3 LYS A 54 11.719 0.335 -0.944 1.00 0.00 H new ATOM 0 HD2 LYS A 54 12.973 0.778 -2.780 1.00 0.00 H new ATOM 0 HD3 LYS A 54 12.819 2.505 -2.525 1.00 0.00 H new ATOM 0 HE2 LYS A 54 14.702 2.417 -0.863 1.00 0.00 H new ATOM 0 HE3 LYS A 54 14.866 0.696 -1.150 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 16.432 1.958 -2.473 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 15.328 1.157 -3.484 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 15.170 2.825 -3.206 1.00 0.00 H new ATOM 623 N LEU A 55 9.596 4.901 0.180 1.00 0.00 N ATOM 624 CA LEU A 55 8.887 6.149 -0.041 1.00 0.00 C ATOM 625 C LEU A 55 9.290 7.159 1.036 1.00 0.00 C ATOM 626 O LEU A 55 9.272 8.365 0.799 1.00 0.00 O ATOM 627 CB LEU A 55 7.379 5.902 -0.119 1.00 0.00 C ATOM 628 CG LEU A 55 6.927 4.814 -1.094 1.00 0.00 C ATOM 629 CD1 LEU A 55 6.126 3.728 -0.370 1.00 0.00 C ATOM 630 CD2 LEU A 55 6.148 5.416 -2.265 1.00 0.00 C ATOM 0 H LEU A 55 9.002 4.114 0.441 1.00 0.00 H new ATOM 0 HA LEU A 55 9.167 6.580 -1.002 1.00 0.00 H new ATOM 0 HB2 LEU A 55 7.022 5.641 0.877 1.00 0.00 H new ATOM 0 HB3 LEU A 55 6.892 6.837 -0.397 1.00 0.00 H new ATOM 0 HG LEU A 55 7.815 4.337 -1.510 1.00 0.00 H new ATOM 0 HD11 LEU A 55 5.816 2.966 -1.086 1.00 0.00 H new ATOM 0 HD12 LEU A 55 6.747 3.271 0.401 1.00 0.00 H new ATOM 0 HD13 LEU A 55 5.244 4.173 0.091 1.00 0.00 H new ATOM 0 HD21 LEU A 55 5.838 4.621 -2.943 1.00 0.00 H new ATOM 0 HD22 LEU A 55 5.267 5.935 -1.887 1.00 0.00 H new ATOM 0 HD23 LEU A 55 6.783 6.122 -2.800 1.00 0.00 H new ATOM 641 N GLN A 56 9.647 6.626 2.196 1.00 0.00 N ATOM 642 CA GLN A 56 10.054 7.465 3.310 1.00 0.00 C ATOM 643 C GLN A 56 8.868 8.288 3.816 1.00 0.00 C ATOM 644 O GLN A 56 9.053 9.287 4.511 1.00 0.00 O ATOM 645 CB GLN A 56 11.223 8.372 2.915 1.00 0.00 C ATOM 646 CG GLN A 56 12.561 7.744 3.308 1.00 0.00 C ATOM 647 CD GLN A 56 13.519 8.797 3.866 1.00 0.00 C ATOM 648 OE1 GLN A 56 13.594 9.919 3.390 1.00 0.00 O ATOM 649 NE2 GLN A 56 14.244 8.378 4.898 1.00 0.00 N ATOM 0 H GLN A 56 9.663 5.624 2.388 1.00 0.00 H new ATOM 0 HA GLN A 56 10.395 6.820 4.120 1.00 0.00 H new ATOM 0 HB2 GLN A 56 11.203 8.550 1.840 1.00 0.00 H new ATOM 0 HB3 GLN A 56 11.116 9.342 3.401 1.00 0.00 H new ATOM 0 HG2 GLN A 56 12.396 6.966 4.053 1.00 0.00 H new ATOM 0 HG3 GLN A 56 13.010 7.263 2.439 1.00 0.00 H new ATOM 0 HE21 GLN A 56 14.132 7.426 5.247 1.00 0.00 H new ATOM 0 HE22 GLN A 56 14.912 9.008 5.341 1.00 0.00 H new ATOM 656 N VAL A 57 7.677 7.840 3.448 1.00 0.00 N ATOM 657 CA VAL A 57 6.461 8.523 3.855 1.00 0.00 C ATOM 658 C VAL A 57 6.169 8.201 5.323 1.00 0.00 C ATOM 659 O VAL A 57 7.086 7.950 6.101 1.00 0.00 O ATOM 660 CB VAL A 57 5.311 8.146 2.920 1.00 0.00 C ATOM 661 CG1 VAL A 57 5.715 8.325 1.455 1.00 0.00 C ATOM 662 CG2 VAL A 57 4.833 6.718 3.186 1.00 0.00 C ATOM 0 H VAL A 57 7.528 7.012 2.872 1.00 0.00 H new ATOM 0 HA VAL A 57 6.584 9.603 3.777 1.00 0.00 H new ATOM 0 HB VAL A 57 4.479 8.820 3.123 1.00 0.00 H new ATOM 0 HG11 VAL A 57 4.880 8.050 0.811 1.00 0.00 H new ATOM 0 HG12 VAL A 57 5.984 9.366 1.276 1.00 0.00 H new ATOM 0 HG13 VAL A 57 6.570 7.686 1.233 1.00 0.00 H new ATOM 0 HG21 VAL A 57 4.015 6.476 2.508 1.00 0.00 H new ATOM 0 HG22 VAL A 57 5.657 6.023 3.024 1.00 0.00 H new ATOM 0 HG23 VAL A 57 4.486 6.636 4.216 1.00 0.00 H new ATOM 672 N HIS A 58 4.886 8.218 5.655 1.00 0.00 N ATOM 673 CA HIS A 58 4.461 7.932 7.015 1.00 0.00 C ATOM 674 C HIS A 58 4.006 6.475 7.113 1.00 0.00 C ATOM 675 O HIS A 58 4.809 5.589 7.407 1.00 0.00 O ATOM 676 CB HIS A 58 3.385 8.920 7.467 1.00 0.00 C ATOM 677 CG HIS A 58 3.927 10.129 8.192 1.00 0.00 C ATOM 678 ND1 HIS A 58 3.139 10.942 8.988 1.00 0.00 N ATOM 679 CD2 HIS A 58 5.185 10.653 8.233 1.00 0.00 C ATOM 680 CE1 HIS A 58 3.898 11.909 9.480 1.00 0.00 C ATOM 681 NE2 HIS A 58 5.166 11.728 9.010 1.00 0.00 N ATOM 0 H HIS A 58 4.127 8.425 5.006 1.00 0.00 H new ATOM 0 HA HIS A 58 5.301 8.062 7.698 1.00 0.00 H new ATOM 0 HB2 HIS A 58 2.823 9.254 6.595 1.00 0.00 H new ATOM 0 HB3 HIS A 58 2.682 8.402 8.120 1.00 0.00 H new ATOM 0 HD2 HIS A 58 6.050 10.260 7.720 1.00 0.00 H new ATOM 0 HE1 HIS A 58 3.571 12.701 10.137 1.00 0.00 H new ATOM 0 HE2 HIS A 58 5.968 12.322 9.221 1.00 0.00 H new ATOM 688 N LYS A 59 2.722 6.270 6.862 1.00 0.00 N ATOM 689 CA LYS A 59 2.151 4.935 6.919 1.00 0.00 C ATOM 690 C LYS A 59 1.561 4.579 5.554 1.00 0.00 C ATOM 691 O LYS A 59 1.881 5.214 4.550 1.00 0.00 O ATOM 692 CB LYS A 59 1.148 4.830 8.069 1.00 0.00 C ATOM 693 CG LYS A 59 1.332 3.522 8.840 1.00 0.00 C ATOM 694 CD LYS A 59 0.751 3.631 10.253 1.00 0.00 C ATOM 695 CE LYS A 59 -0.685 3.105 10.297 1.00 0.00 C ATOM 696 NZ LYS A 59 -1.649 4.228 10.286 1.00 0.00 N ATOM 0 H LYS A 59 2.060 7.007 6.618 1.00 0.00 H new ATOM 0 HA LYS A 59 2.925 4.198 7.134 1.00 0.00 H new ATOM 0 HB2 LYS A 59 1.275 5.676 8.745 1.00 0.00 H new ATOM 0 HB3 LYS A 59 0.133 4.885 7.677 1.00 0.00 H new ATOM 0 HG2 LYS A 59 0.844 2.708 8.304 1.00 0.00 H new ATOM 0 HG3 LYS A 59 2.392 3.275 8.897 1.00 0.00 H new ATOM 0 HD2 LYS A 59 1.371 3.066 10.949 1.00 0.00 H new ATOM 0 HD3 LYS A 59 0.771 4.671 10.579 1.00 0.00 H new ATOM 0 HE2 LYS A 59 -0.866 2.454 9.442 1.00 0.00 H new ATOM 0 HE3 LYS A 59 -0.830 2.502 11.193 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 -2.619 3.853 10.316 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 -1.486 4.834 11.115 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 -1.521 4.787 9.418 1.00 0.00 H new ATOM 705 N VAL A 60 0.710 3.562 5.559 1.00 0.00 N ATOM 706 CA VAL A 60 0.074 3.113 4.332 1.00 0.00 C ATOM 707 C VAL A 60 -0.857 4.213 3.815 1.00 0.00 C ATOM 708 O VAL A 60 -1.013 4.380 2.606 1.00 0.00 O ATOM 709 CB VAL A 60 -0.647 1.786 4.573 1.00 0.00 C ATOM 710 CG1 VAL A 60 -1.782 1.588 3.568 1.00 0.00 C ATOM 711 CG2 VAL A 60 0.335 0.613 4.529 1.00 0.00 C ATOM 0 H VAL A 60 0.447 3.037 6.393 1.00 0.00 H new ATOM 0 HA VAL A 60 0.820 2.927 3.560 1.00 0.00 H new ATOM 0 HB VAL A 60 -1.085 1.819 5.570 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -2.278 0.637 3.762 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -2.502 2.400 3.668 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -1.376 1.586 2.556 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -0.203 -0.319 4.703 1.00 0.00 H new ATOM 0 HG22 VAL A 60 0.815 0.577 3.551 1.00 0.00 H new ATOM 0 HG23 VAL A 60 1.093 0.744 5.301 1.00 0.00 H new ATOM 721 N THR A 61 -1.450 4.934 4.755 1.00 0.00 N ATOM 722 CA THR A 61 -2.360 6.012 4.409 1.00 0.00 C ATOM 723 C THR A 61 -1.622 7.106 3.635 1.00 0.00 C ATOM 724 O THR A 61 -1.995 7.437 2.512 1.00 0.00 O ATOM 725 CB THR A 61 -3.012 6.513 5.699 1.00 0.00 C ATOM 726 OG1 THR A 61 -3.840 5.429 6.113 1.00 0.00 O ATOM 727 CG2 THR A 61 -3.994 7.660 5.451 1.00 0.00 C ATOM 0 H THR A 61 -1.318 4.793 5.756 1.00 0.00 H new ATOM 0 HA THR A 61 -3.150 5.664 3.743 1.00 0.00 H new ATOM 0 HB THR A 61 -2.239 6.842 6.393 1.00 0.00 H new ATOM 0 HG1 THR A 61 -4.300 5.668 6.945 1.00 0.00 H new ATOM 0 HG21 THR A 61 -4.429 7.978 6.399 1.00 0.00 H new ATOM 0 HG22 THR A 61 -3.467 8.498 4.994 1.00 0.00 H new ATOM 0 HG23 THR A 61 -4.787 7.322 4.783 1.00 0.00 H new ATOM 735 N GLU A 62 -0.584 7.635 4.269 1.00 0.00 N ATOM 736 CA GLU A 62 0.210 8.686 3.655 1.00 0.00 C ATOM 737 C GLU A 62 0.708 8.240 2.278 1.00 0.00 C ATOM 738 O GLU A 62 0.807 9.048 1.357 1.00 0.00 O ATOM 739 CB GLU A 62 1.378 9.088 4.557 1.00 0.00 C ATOM 740 CG GLU A 62 1.362 10.592 4.836 1.00 0.00 C ATOM 741 CD GLU A 62 2.429 11.314 4.011 1.00 0.00 C ATOM 742 OE1 GLU A 62 3.558 10.816 3.885 1.00 0.00 O ATOM 743 OE2 GLU A 62 2.051 12.431 3.488 1.00 0.00 O ATOM 0 H GLU A 62 -0.275 7.355 5.200 1.00 0.00 H new ATOM 0 HA GLU A 62 -0.423 9.563 3.524 1.00 0.00 H new ATOM 0 HB2 GLU A 62 1.322 8.539 5.497 1.00 0.00 H new ATOM 0 HB3 GLU A 62 2.320 8.812 4.083 1.00 0.00 H new ATOM 0 HG2 GLU A 62 0.378 10.999 4.601 1.00 0.00 H new ATOM 0 HG3 GLU A 62 1.535 10.770 5.897 1.00 0.00 H new ATOM 749 N LEU A 63 1.007 6.952 2.183 1.00 0.00 N ATOM 750 CA LEU A 63 1.493 6.388 0.935 1.00 0.00 C ATOM 751 C LEU A 63 0.392 6.482 -0.124 1.00 0.00 C ATOM 752 O LEU A 63 0.673 6.743 -1.294 1.00 0.00 O ATOM 753 CB LEU A 63 2.012 4.966 1.156 1.00 0.00 C ATOM 754 CG LEU A 63 2.364 4.177 -0.106 1.00 0.00 C ATOM 755 CD1 LEU A 63 3.274 4.992 -1.028 1.00 0.00 C ATOM 756 CD2 LEU A 63 2.977 2.820 0.249 1.00 0.00 C ATOM 0 H LEU A 63 0.922 6.284 2.949 1.00 0.00 H new ATOM 0 HA LEU A 63 2.344 6.960 0.564 1.00 0.00 H new ATOM 0 HB2 LEU A 63 2.899 5.018 1.787 1.00 0.00 H new ATOM 0 HB3 LEU A 63 1.258 4.408 1.711 1.00 0.00 H new ATOM 0 HG LEU A 63 1.442 3.982 -0.654 1.00 0.00 H new ATOM 0 HD11 LEU A 63 3.509 4.407 -1.917 1.00 0.00 H new ATOM 0 HD12 LEU A 63 2.766 5.911 -1.321 1.00 0.00 H new ATOM 0 HD13 LEU A 63 4.196 5.239 -0.503 1.00 0.00 H new ATOM 0 HD21 LEU A 63 3.218 2.279 -0.666 1.00 0.00 H new ATOM 0 HD22 LEU A 63 3.886 2.972 0.831 1.00 0.00 H new ATOM 0 HD23 LEU A 63 2.264 2.241 0.836 1.00 0.00 H new ATOM 767 N LEU A 64 -0.835 6.265 0.323 1.00 0.00 N ATOM 768 CA LEU A 64 -1.979 6.323 -0.572 1.00 0.00 C ATOM 769 C LEU A 64 -1.987 7.671 -1.295 1.00 0.00 C ATOM 770 O LEU A 64 -2.215 7.731 -2.503 1.00 0.00 O ATOM 771 CB LEU A 64 -3.271 6.025 0.190 1.00 0.00 C ATOM 772 CG LEU A 64 -3.339 4.667 0.891 1.00 0.00 C ATOM 773 CD1 LEU A 64 -4.766 4.119 0.886 1.00 0.00 C ATOM 774 CD2 LEU A 64 -2.344 3.682 0.275 1.00 0.00 C ATOM 0 H LEU A 64 -1.063 6.049 1.293 1.00 0.00 H new ATOM 0 HA LEU A 64 -1.904 5.551 -1.338 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -3.417 6.805 0.937 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -4.105 6.093 -0.508 1.00 0.00 H new ATOM 0 HG LEU A 64 -3.051 4.805 1.933 1.00 0.00 H new ATOM 0 HD11 LEU A 64 -4.787 3.153 1.390 1.00 0.00 H new ATOM 0 HD12 LEU A 64 -5.425 4.814 1.407 1.00 0.00 H new ATOM 0 HD13 LEU A 64 -5.106 3.999 -0.143 1.00 0.00 H new ATOM 0 HD21 LEU A 64 -2.413 2.725 0.792 1.00 0.00 H new ATOM 0 HD22 LEU A 64 -2.577 3.542 -0.781 1.00 0.00 H new ATOM 0 HD23 LEU A 64 -1.333 4.076 0.375 1.00 0.00 H new ATOM 785 N ASN A 65 -1.738 8.721 -0.527 1.00 0.00 N ATOM 786 CA ASN A 65 -1.713 10.064 -1.078 1.00 0.00 C ATOM 787 C ASN A 65 -0.508 10.206 -2.010 1.00 0.00 C ATOM 788 O ASN A 65 -0.508 11.048 -2.908 1.00 0.00 O ATOM 789 CB ASN A 65 -1.582 11.111 0.028 1.00 0.00 C ATOM 790 CG ASN A 65 -2.943 11.718 0.374 1.00 0.00 C ATOM 791 OD1 ASN A 65 -3.674 12.193 -0.478 1.00 0.00 O ATOM 792 ND2 ASN A 65 -3.240 11.676 1.670 1.00 0.00 N ATOM 0 H ASN A 65 -1.551 8.668 0.474 1.00 0.00 H new ATOM 0 HA ASN A 65 -2.647 10.225 -1.617 1.00 0.00 H new ATOM 0 HB2 ASN A 65 -1.148 10.653 0.917 1.00 0.00 H new ATOM 0 HB3 ASN A 65 -0.899 11.899 -0.291 1.00 0.00 H new ATOM 0 HD21 ASN A 65 -4.126 12.056 2.003 1.00 0.00 H new ATOM 0 HD22 ASN A 65 -2.582 11.263 2.331 1.00 0.00 H new ATOM 798 N CYS A 66 0.491 9.373 -1.765 1.00 0.00 N ATOM 799 CA CYS A 66 1.700 9.395 -2.571 1.00 0.00 C ATOM 800 C CYS A 66 1.366 8.836 -3.955 1.00 0.00 C ATOM 801 O CYS A 66 1.613 9.488 -4.967 1.00 0.00 O ATOM 802 CB CYS A 66 2.839 8.622 -1.903 1.00 0.00 C ATOM 803 SG CYS A 66 4.078 9.788 -1.230 1.00 0.00 S ATOM 0 H CYS A 66 0.489 8.677 -1.019 1.00 0.00 H new ATOM 0 HA CYS A 66 2.054 10.421 -2.671 1.00 0.00 H new ATOM 0 HB2 CYS A 66 2.444 7.996 -1.103 1.00 0.00 H new ATOM 0 HB3 CYS A 66 3.310 7.956 -2.626 1.00 0.00 H new ATOM 0 HG CYS A 66 5.253 9.232 -1.250 1.00 0.00 H new ATOM 808 N ALA A 67 0.807 7.635 -3.954 1.00 0.00 N ATOM 809 CA ALA A 67 0.436 6.980 -5.197 1.00 0.00 C ATOM 810 C ALA A 67 -0.595 7.839 -5.932 1.00 0.00 C ATOM 811 O ALA A 67 -0.382 8.223 -7.081 1.00 0.00 O ATOM 812 CB ALA A 67 -0.085 5.574 -4.898 1.00 0.00 C ATOM 0 H ALA A 67 0.602 7.098 -3.112 1.00 0.00 H new ATOM 0 HA ALA A 67 1.303 6.874 -5.849 1.00 0.00 H new ATOM 0 HB1 ALA A 67 -0.363 5.083 -5.831 1.00 0.00 H new ATOM 0 HB2 ALA A 67 0.694 4.995 -4.402 1.00 0.00 H new ATOM 0 HB3 ALA A 67 -0.958 5.640 -4.248 1.00 0.00 H new ATOM 818 N ARG A 68 -1.689 8.117 -5.239 1.00 0.00 N ATOM 819 CA ARG A 68 -2.753 8.924 -5.812 1.00 0.00 C ATOM 820 C ARG A 68 -2.249 10.339 -6.101 1.00 0.00 C ATOM 821 O ARG A 68 -2.668 10.964 -7.073 1.00 0.00 O ATOM 822 CB ARG A 68 -3.955 9.001 -4.867 1.00 0.00 C ATOM 823 CG ARG A 68 -5.124 8.167 -5.398 1.00 0.00 C ATOM 824 CD ARG A 68 -5.767 8.836 -6.614 1.00 0.00 C ATOM 825 NE ARG A 68 -6.998 8.111 -6.998 1.00 0.00 N ATOM 826 CZ ARG A 68 -7.008 6.906 -7.605 1.00 0.00 C ATOM 827 NH1 ARG A 68 -5.850 6.278 -7.902 1.00 0.00 N ATOM 828 NH2 ARG A 68 -8.168 6.347 -7.904 1.00 0.00 N ATOM 0 H ARG A 68 -1.862 7.798 -4.286 1.00 0.00 H new ATOM 0 HA ARG A 68 -3.066 8.449 -6.742 1.00 0.00 H new ATOM 0 HB2 ARG A 68 -3.668 8.644 -3.878 1.00 0.00 H new ATOM 0 HB3 ARG A 68 -4.267 10.039 -4.753 1.00 0.00 H new ATOM 0 HG2 ARG A 68 -4.772 7.172 -5.670 1.00 0.00 H new ATOM 0 HG3 ARG A 68 -5.869 8.038 -4.613 1.00 0.00 H new ATOM 0 HD2 ARG A 68 -6.003 9.875 -6.385 1.00 0.00 H new ATOM 0 HD3 ARG A 68 -5.065 8.845 -7.448 1.00 0.00 H new ATOM 0 HE ARG A 68 -7.895 8.549 -6.791 1.00 0.00 H new ATOM 0 HH11 ARG A 68 -4.958 6.714 -7.667 1.00 0.00 H new ATOM 0 HH12 ARG A 68 -5.867 5.367 -8.361 1.00 0.00 H new ATOM 0 HH21 ARG A 68 -9.039 6.826 -7.676 1.00 0.00 H new ATOM 0 HH22 ARG A 68 -8.192 5.436 -8.363 1.00 0.00 H new