USER MOD reduce.3.24.130724 H: found=0, std=0, add=481, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 483 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 20 HIS : no HD1:sc= 0 X(o=-0.38,f=-0.43) USER MOD Set 1.2: A 21 SER OG : rot 180:sc= -0.375 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 MET CE :methyl 168:sc= -0.0178 (180deg=-0.256) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= -1.51 K(o=-1.5,f=-5.8!) USER MOD Single : A 38 ASN : amide:sc= -0.077 X(o=-0.077,f=0) USER MOD Single : A 45 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 LYS NZ :NH3+ -125:sc= 1.29 (180deg=0.823) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 HIS : no HD1:sc= -1.62! K(o=-1.6!,f=0.45) USER MOD Single : A 61 MET CE :methyl -158:sc= -0.136 (180deg=-0.775) USER MOD Single : A 67 CYS SG : rot 50:sc= 1.25 USER MOD Single : A 69 HIS : no HD1:sc= -0.651 K(o=-0.65,f=-0.077) USER MOD Single : A 75 ASN : amide:sc= 0 K(o=0,f=-0.72) USER MOD ----------------------------------------------------------------- ATOM 8 N ILE A 13 1.678 -8.637 6.082 1.00 0.00 N ATOM 9 CA ILE A 13 1.343 -7.596 7.051 1.00 0.00 C ATOM 10 C ILE A 13 0.042 -6.892 6.680 1.00 0.00 C ATOM 11 O ILE A 13 -0.389 -6.925 5.525 1.00 0.00 O ATOM 12 CB ILE A 13 2.447 -6.522 7.156 1.00 0.00 C ATOM 13 CG1 ILE A 13 2.589 -5.775 5.832 1.00 0.00 C ATOM 14 CG2 ILE A 13 3.777 -7.136 7.564 1.00 0.00 C ATOM 15 CD1 ILE A 13 3.585 -4.641 5.883 1.00 0.00 C ATOM 0 HA ILE A 13 1.239 -8.105 8.009 1.00 0.00 H new ATOM 0 HB ILE A 13 2.154 -5.813 7.931 1.00 0.00 H new ATOM 0 HG12 ILE A 13 2.892 -6.479 5.057 1.00 0.00 H new ATOM 0 HG13 ILE A 13 1.616 -5.380 5.541 1.00 0.00 H new ATOM 0 HG21 ILE A 13 4.534 -6.354 7.629 1.00 0.00 H new ATOM 0 HG22 ILE A 13 3.671 -7.621 8.535 1.00 0.00 H new ATOM 0 HG23 ILE A 13 4.080 -7.874 6.821 1.00 0.00 H new ATOM 0 HD11 ILE A 13 3.634 -4.156 4.908 1.00 0.00 H new ATOM 0 HD12 ILE A 13 3.272 -3.916 6.634 1.00 0.00 H new ATOM 0 HD13 ILE A 13 4.569 -5.032 6.143 1.00 0.00 H new ATOM 27 N ASP A 14 -0.557 -6.240 7.665 1.00 0.00 N ATOM 28 CA ASP A 14 -1.773 -5.462 7.468 1.00 0.00 C ATOM 29 C ASP A 14 -1.475 -3.991 7.741 1.00 0.00 C ATOM 30 O ASP A 14 -1.322 -3.586 8.895 1.00 0.00 O ATOM 31 CB ASP A 14 -2.886 -5.949 8.409 1.00 0.00 C ATOM 32 CG ASP A 14 -3.483 -7.285 7.997 1.00 0.00 C ATOM 33 OD1 ASP A 14 -2.725 -8.264 7.850 1.00 0.00 O ATOM 34 OD2 ASP A 14 -4.721 -7.365 7.847 1.00 0.00 O ATOM 0 H ASP A 14 -0.214 -6.235 8.626 1.00 0.00 H new ATOM 0 HA ASP A 14 -2.112 -5.588 6.440 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -2.486 -6.034 9.419 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -3.678 -5.200 8.442 1.00 0.00 H new ATOM 39 N VAL A 15 -1.384 -3.197 6.681 1.00 0.00 N ATOM 40 CA VAL A 15 -0.988 -1.795 6.805 1.00 0.00 C ATOM 41 C VAL A 15 -2.155 -0.839 6.579 1.00 0.00 C ATOM 42 O VAL A 15 -2.887 -0.949 5.598 1.00 0.00 O ATOM 43 CB VAL A 15 0.155 -1.424 5.831 1.00 0.00 C ATOM 44 CG1 VAL A 15 1.498 -1.464 6.540 1.00 0.00 C ATOM 45 CG2 VAL A 15 0.171 -2.356 4.637 1.00 0.00 C ATOM 0 H VAL A 15 -1.578 -3.497 5.726 1.00 0.00 H new ATOM 0 HA VAL A 15 -0.635 -1.685 7.830 1.00 0.00 H new ATOM 0 HB VAL A 15 -0.024 -0.409 5.476 1.00 0.00 H new ATOM 0 HG11 VAL A 15 2.288 -1.200 5.837 1.00 0.00 H new ATOM 0 HG12 VAL A 15 1.495 -0.753 7.366 1.00 0.00 H new ATOM 0 HG13 VAL A 15 1.676 -2.468 6.926 1.00 0.00 H new ATOM 0 HG21 VAL A 15 0.983 -2.075 3.967 1.00 0.00 H new ATOM 0 HG22 VAL A 15 0.320 -3.381 4.977 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -0.778 -2.284 4.106 1.00 0.00 H new ATOM 55 N PRO A 16 -2.337 0.117 7.501 1.00 0.00 N ATOM 56 CA PRO A 16 -3.368 1.147 7.398 1.00 0.00 C ATOM 57 C PRO A 16 -3.011 2.223 6.373 1.00 0.00 C ATOM 58 O PRO A 16 -2.164 3.084 6.625 1.00 0.00 O ATOM 59 CB PRO A 16 -3.432 1.759 8.806 1.00 0.00 C ATOM 60 CG PRO A 16 -2.524 0.931 9.660 1.00 0.00 C ATOM 61 CD PRO A 16 -1.555 0.263 8.729 1.00 0.00 C ATOM 0 HA PRO A 16 -4.317 0.727 7.064 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -3.112 2.801 8.793 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -4.451 1.743 9.192 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -1.999 1.553 10.385 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -3.091 0.192 10.226 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -0.662 0.868 8.571 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -1.222 -0.701 9.114 1.00 0.00 H new ATOM 69 N VAL A 17 -3.652 2.158 5.219 1.00 0.00 N ATOM 70 CA VAL A 17 -3.450 3.143 4.171 1.00 0.00 C ATOM 71 C VAL A 17 -4.724 3.970 3.969 1.00 0.00 C ATOM 72 O VAL A 17 -5.766 3.454 3.555 1.00 0.00 O ATOM 73 CB VAL A 17 -3.006 2.479 2.837 1.00 0.00 C ATOM 74 CG1 VAL A 17 -4.005 1.430 2.375 1.00 0.00 C ATOM 75 CG2 VAL A 17 -2.791 3.529 1.755 1.00 0.00 C ATOM 0 H VAL A 17 -4.323 1.426 4.983 1.00 0.00 H new ATOM 0 HA VAL A 17 -2.645 3.807 4.486 1.00 0.00 H new ATOM 0 HB VAL A 17 -2.058 1.974 3.022 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -3.662 0.987 1.440 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -4.093 0.652 3.134 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -4.977 1.897 2.220 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -2.481 3.041 0.831 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -3.721 4.071 1.584 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -2.017 4.227 2.074 1.00 0.00 H new ATOM 85 N PRO A 18 -4.659 5.267 4.303 1.00 0.00 N ATOM 86 CA PRO A 18 -5.793 6.191 4.158 1.00 0.00 C ATOM 87 C PRO A 18 -6.383 6.158 2.749 1.00 0.00 C ATOM 88 O PRO A 18 -5.652 6.196 1.760 1.00 0.00 O ATOM 89 CB PRO A 18 -5.167 7.555 4.429 1.00 0.00 C ATOM 90 CG PRO A 18 -3.987 7.272 5.291 1.00 0.00 C ATOM 91 CD PRO A 18 -3.467 5.933 4.852 1.00 0.00 C ATOM 0 HA PRO A 18 -6.616 5.938 4.826 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -4.870 8.044 3.501 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -5.871 8.220 4.929 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -3.226 8.043 5.176 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -4.268 7.256 6.344 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -2.682 6.033 4.103 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -3.043 5.374 5.686 1.00 0.00 H new ATOM 99 N ARG A 19 -7.712 6.103 2.675 1.00 0.00 N ATOM 100 CA ARG A 19 -8.413 5.953 1.402 1.00 0.00 C ATOM 101 C ARG A 19 -8.132 7.112 0.455 1.00 0.00 C ATOM 102 O ARG A 19 -8.084 6.924 -0.759 1.00 0.00 O ATOM 103 CB ARG A 19 -9.922 5.815 1.623 1.00 0.00 C ATOM 104 CG ARG A 19 -10.539 6.999 2.333 1.00 0.00 C ATOM 105 CD ARG A 19 -12.015 6.783 2.597 1.00 0.00 C ATOM 106 NE ARG A 19 -12.590 7.846 3.413 1.00 0.00 N ATOM 107 CZ ARG A 19 -13.532 7.640 4.330 1.00 0.00 C ATOM 108 NH1 ARG A 19 -13.969 6.408 4.570 1.00 0.00 N ATOM 109 NH2 ARG A 19 -14.035 8.660 5.011 1.00 0.00 N ATOM 0 H ARG A 19 -8.327 6.160 3.487 1.00 0.00 H new ATOM 0 HA ARG A 19 -8.035 5.042 0.938 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -10.412 5.685 0.658 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -10.115 4.913 2.203 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -10.021 7.169 3.277 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -10.404 7.897 1.730 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -12.548 6.727 1.648 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -12.156 5.826 3.098 1.00 0.00 H new ATOM 0 HE ARG A 19 -12.252 8.798 3.273 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -13.582 5.620 4.051 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -14.691 6.251 5.273 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -13.700 9.607 4.833 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -14.757 8.498 5.713 1.00 0.00 H new ATOM 123 N HIS A 20 -7.940 8.312 1.001 1.00 0.00 N ATOM 124 CA HIS A 20 -7.662 9.472 0.163 1.00 0.00 C ATOM 125 C HIS A 20 -6.236 9.389 -0.379 1.00 0.00 C ATOM 126 O HIS A 20 -5.908 9.982 -1.404 1.00 0.00 O ATOM 127 CB HIS A 20 -7.882 10.786 0.937 1.00 0.00 C ATOM 128 CG HIS A 20 -6.684 11.296 1.685 1.00 0.00 C ATOM 129 ND1 HIS A 20 -5.830 12.246 1.167 1.00 0.00 N ATOM 130 CD2 HIS A 20 -6.205 10.997 2.915 1.00 0.00 C ATOM 131 CE1 HIS A 20 -4.879 12.508 2.042 1.00 0.00 C ATOM 132 NE2 HIS A 20 -5.086 11.764 3.109 1.00 0.00 N ATOM 0 H HIS A 20 -7.971 8.503 2.002 1.00 0.00 H new ATOM 0 HA HIS A 20 -8.358 9.469 -0.676 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -8.205 11.554 0.234 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -8.697 10.639 1.645 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -6.625 10.288 3.612 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -4.070 13.211 1.907 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -4.505 11.759 3.947 1.00 0.00 H new ATOM 141 N SER A 21 -5.401 8.636 0.323 1.00 0.00 N ATOM 142 CA SER A 21 -4.018 8.451 -0.071 1.00 0.00 C ATOM 143 C SER A 21 -3.905 7.289 -1.049 1.00 0.00 C ATOM 144 O SER A 21 -2.989 7.243 -1.870 1.00 0.00 O ATOM 145 CB SER A 21 -3.154 8.206 1.166 1.00 0.00 C ATOM 146 OG SER A 21 -3.351 9.230 2.129 1.00 0.00 O ATOM 0 H SER A 21 -5.664 8.141 1.175 1.00 0.00 H new ATOM 0 HA SER A 21 -3.662 9.353 -0.568 1.00 0.00 H new ATOM 0 HB2 SER A 21 -3.401 7.238 1.602 1.00 0.00 H new ATOM 0 HB3 SER A 21 -2.103 8.167 0.879 1.00 0.00 H new ATOM 0 HG SER A 21 -2.790 9.054 2.913 1.00 0.00 H new ATOM 152 N VAL A 22 -4.861 6.364 -0.963 1.00 0.00 N ATOM 153 CA VAL A 22 -4.933 5.229 -1.879 1.00 0.00 C ATOM 154 C VAL A 22 -5.019 5.710 -3.325 1.00 0.00 C ATOM 155 O VAL A 22 -4.489 5.070 -4.230 1.00 0.00 O ATOM 156 CB VAL A 22 -6.142 4.314 -1.556 1.00 0.00 C ATOM 157 CG1 VAL A 22 -6.342 3.259 -2.635 1.00 0.00 C ATOM 158 CG2 VAL A 22 -5.945 3.638 -0.212 1.00 0.00 C ATOM 0 H VAL A 22 -5.601 6.381 -0.262 1.00 0.00 H new ATOM 0 HA VAL A 22 -4.021 4.647 -1.749 1.00 0.00 H new ATOM 0 HB VAL A 22 -7.033 4.941 -1.520 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -7.197 2.634 -2.379 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -6.524 3.748 -3.592 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -5.448 2.639 -2.708 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -6.801 2.998 0.003 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -5.038 3.034 -0.238 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -5.854 4.396 0.566 1.00 0.00 H new ATOM 168 N GLY A 23 -5.654 6.857 -3.527 1.00 0.00 N ATOM 169 CA GLY A 23 -5.750 7.435 -4.856 1.00 0.00 C ATOM 170 C GLY A 23 -4.387 7.650 -5.488 1.00 0.00 C ATOM 171 O GLY A 23 -4.230 7.517 -6.700 1.00 0.00 O ATOM 0 H GLY A 23 -6.106 7.400 -2.792 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -6.345 6.780 -5.493 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -6.276 8.388 -4.799 1.00 0.00 H new ATOM 175 N VAL A 24 -3.400 7.971 -4.663 1.00 0.00 N ATOM 176 CA VAL A 24 -2.042 8.184 -5.141 1.00 0.00 C ATOM 177 C VAL A 24 -1.255 6.875 -5.128 1.00 0.00 C ATOM 178 O VAL A 24 -0.420 6.637 -6.000 1.00 0.00 O ATOM 179 CB VAL A 24 -1.310 9.245 -4.292 1.00 0.00 C ATOM 180 CG1 VAL A 24 0.098 9.495 -4.819 1.00 0.00 C ATOM 181 CG2 VAL A 24 -2.107 10.542 -4.258 1.00 0.00 C ATOM 0 H VAL A 24 -3.515 8.090 -3.657 1.00 0.00 H new ATOM 0 HA VAL A 24 -2.107 8.549 -6.166 1.00 0.00 H new ATOM 0 HB VAL A 24 -1.224 8.863 -3.275 1.00 0.00 H new ATOM 0 HG11 VAL A 24 0.589 10.247 -4.201 1.00 0.00 H new ATOM 0 HG12 VAL A 24 0.669 8.567 -4.785 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.044 9.850 -5.848 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -1.577 11.279 -3.655 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -2.227 10.922 -5.273 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -3.088 10.355 -3.822 1.00 0.00 H new ATOM 191 N VAL A 25 -1.539 6.025 -4.146 1.00 0.00 N ATOM 192 CA VAL A 25 -0.879 4.724 -4.044 1.00 0.00 C ATOM 193 C VAL A 25 -1.245 3.852 -5.241 1.00 0.00 C ATOM 194 O VAL A 25 -0.415 3.117 -5.771 1.00 0.00 O ATOM 195 CB VAL A 25 -1.263 3.993 -2.736 1.00 0.00 C ATOM 196 CG1 VAL A 25 -0.598 2.625 -2.653 1.00 0.00 C ATOM 197 CG2 VAL A 25 -0.902 4.837 -1.522 1.00 0.00 C ATOM 0 H VAL A 25 -2.220 6.211 -3.410 1.00 0.00 H new ATOM 0 HA VAL A 25 0.196 4.901 -4.034 1.00 0.00 H new ATOM 0 HB VAL A 25 -2.342 3.842 -2.744 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -0.887 2.136 -1.723 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -0.916 2.014 -3.498 1.00 0.00 H new ATOM 0 HG13 VAL A 25 0.485 2.745 -2.679 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -1.181 4.304 -0.613 1.00 0.00 H new ATOM 0 HG22 VAL A 25 0.171 5.027 -1.517 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -1.438 5.785 -1.566 1.00 0.00 H new ATOM 207 N ILE A 26 -2.497 3.945 -5.656 1.00 0.00 N ATOM 208 CA ILE A 26 -2.968 3.238 -6.832 1.00 0.00 C ATOM 209 C ILE A 26 -2.561 3.986 -8.093 1.00 0.00 C ATOM 210 O ILE A 26 -1.898 3.433 -8.973 1.00 0.00 O ATOM 211 CB ILE A 26 -4.505 3.075 -6.806 1.00 0.00 C ATOM 212 CG1 ILE A 26 -4.933 2.210 -5.618 1.00 0.00 C ATOM 213 CG2 ILE A 26 -5.016 2.479 -8.109 1.00 0.00 C ATOM 214 CD1 ILE A 26 -4.357 0.812 -5.646 1.00 0.00 C ATOM 0 H ILE A 26 -3.209 4.508 -5.191 1.00 0.00 H new ATOM 0 HA ILE A 26 -2.512 2.248 -6.831 1.00 0.00 H new ATOM 0 HB ILE A 26 -4.946 4.066 -6.693 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -4.628 2.701 -4.694 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -6.021 2.145 -5.600 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -6.100 2.376 -8.062 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -4.750 3.135 -8.938 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -4.565 1.499 -8.262 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -4.704 0.258 -4.774 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -4.683 0.302 -6.553 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -3.268 0.867 -5.632 1.00 0.00 H new ATOM 226 N GLY A 27 -2.934 5.255 -8.155 1.00 0.00 N ATOM 227 CA GLY A 27 -2.687 6.046 -9.340 1.00 0.00 C ATOM 228 C GLY A 27 -3.957 6.253 -10.130 1.00 0.00 C ATOM 229 O GLY A 27 -4.977 6.671 -9.574 1.00 0.00 O ATOM 0 H GLY A 27 -3.406 5.753 -7.400 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.270 7.012 -9.056 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -1.944 5.550 -9.964 1.00 0.00 H new ATOM 233 N ARG A 28 -3.911 5.955 -11.420 1.00 0.00 N ATOM 234 CA ARG A 28 -5.095 6.055 -12.268 1.00 0.00 C ATOM 235 C ARG A 28 -5.341 4.734 -12.985 1.00 0.00 C ATOM 236 O ARG A 28 -6.480 4.381 -13.294 1.00 0.00 O ATOM 237 CB ARG A 28 -4.958 7.190 -13.290 1.00 0.00 C ATOM 238 CG ARG A 28 -4.735 8.569 -12.676 1.00 0.00 C ATOM 239 CD ARG A 28 -5.730 8.865 -11.562 1.00 0.00 C ATOM 240 NE ARG A 28 -7.122 8.745 -11.993 1.00 0.00 N ATOM 241 CZ ARG A 28 -8.048 8.046 -11.332 1.00 0.00 C ATOM 242 NH1 ARG A 28 -7.714 7.347 -10.251 1.00 0.00 N ATOM 243 NH2 ARG A 28 -9.300 8.038 -11.767 1.00 0.00 N ATOM 0 H ARG A 28 -3.069 5.642 -11.904 1.00 0.00 H new ATOM 0 HA ARG A 28 -5.947 6.281 -11.627 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -4.126 6.964 -13.956 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -5.858 7.220 -13.904 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -3.721 8.631 -12.282 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -4.822 9.330 -13.452 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -5.552 8.181 -10.732 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -5.557 9.874 -11.186 1.00 0.00 H new ATOM 0 HE ARG A 28 -7.402 9.223 -12.849 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -6.748 7.344 -9.924 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -8.424 6.814 -9.749 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -9.553 8.564 -12.603 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -10.011 7.505 -11.265 1.00 0.00 H new ATOM 257 N SER A 29 -4.266 4.007 -13.246 1.00 0.00 N ATOM 258 CA SER A 29 -4.349 2.695 -13.869 1.00 0.00 C ATOM 259 C SER A 29 -3.880 1.628 -12.891 1.00 0.00 C ATOM 260 O SER A 29 -3.796 0.445 -13.227 1.00 0.00 O ATOM 261 CB SER A 29 -3.480 2.661 -15.129 1.00 0.00 C ATOM 262 OG SER A 29 -3.895 3.645 -16.063 1.00 0.00 O ATOM 0 H SER A 29 -3.315 4.308 -13.033 1.00 0.00 H new ATOM 0 HA SER A 29 -5.385 2.497 -14.144 1.00 0.00 H new ATOM 0 HB2 SER A 29 -2.437 2.828 -14.860 1.00 0.00 H new ATOM 0 HB3 SER A 29 -3.537 1.674 -15.587 1.00 0.00 H new ATOM 0 HG SER A 29 -3.323 3.604 -16.858 1.00 0.00 H new ATOM 268 N GLY A 30 -3.571 2.062 -11.676 1.00 0.00 N ATOM 269 CA GLY A 30 -2.993 1.173 -10.695 1.00 0.00 C ATOM 270 C GLY A 30 -1.505 1.038 -10.915 1.00 0.00 C ATOM 271 O GLY A 30 -0.846 0.214 -10.286 1.00 0.00 O ATOM 0 H GLY A 30 -3.712 3.019 -11.354 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -3.185 1.554 -9.692 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -3.466 0.193 -10.760 1.00 0.00 H new ATOM 275 N GLU A 31 -0.980 1.892 -11.785 1.00 0.00 N ATOM 276 CA GLU A 31 0.396 1.802 -12.246 1.00 0.00 C ATOM 277 C GLU A 31 1.381 2.015 -11.102 1.00 0.00 C ATOM 278 O GLU A 31 2.462 1.425 -11.086 1.00 0.00 O ATOM 279 CB GLU A 31 0.659 2.826 -13.363 1.00 0.00 C ATOM 280 CG GLU A 31 0.477 4.282 -12.944 1.00 0.00 C ATOM 281 CD GLU A 31 -0.957 4.772 -13.041 1.00 0.00 C ATOM 282 OE1 GLU A 31 -1.793 4.381 -12.202 1.00 0.00 O ATOM 283 OE2 GLU A 31 -1.257 5.558 -13.958 1.00 0.00 O ATOM 0 H GLU A 31 -1.501 2.669 -12.191 1.00 0.00 H new ATOM 0 HA GLU A 31 0.546 0.797 -12.641 1.00 0.00 H new ATOM 0 HB2 GLU A 31 1.677 2.691 -13.729 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -0.011 2.615 -14.197 1.00 0.00 H new ATOM 0 HG2 GLU A 31 0.823 4.401 -11.917 1.00 0.00 H new ATOM 0 HG3 GLU A 31 1.110 4.912 -13.569 1.00 0.00 H new ATOM 290 N MET A 32 0.996 2.847 -10.144 1.00 0.00 N ATOM 291 CA MET A 32 1.867 3.173 -9.023 1.00 0.00 C ATOM 292 C MET A 32 2.015 1.980 -8.088 1.00 0.00 C ATOM 293 O MET A 32 3.123 1.637 -7.675 1.00 0.00 O ATOM 294 CB MET A 32 1.330 4.387 -8.257 1.00 0.00 C ATOM 295 CG MET A 32 2.185 4.780 -7.060 1.00 0.00 C ATOM 296 SD MET A 32 3.868 5.226 -7.529 1.00 0.00 S ATOM 297 CE MET A 32 4.594 5.501 -5.913 1.00 0.00 C ATOM 0 H MET A 32 0.087 3.308 -10.121 1.00 0.00 H new ATOM 0 HA MET A 32 2.851 3.422 -9.421 1.00 0.00 H new ATOM 0 HB2 MET A 32 1.262 5.235 -8.938 1.00 0.00 H new ATOM 0 HB3 MET A 32 0.318 4.171 -7.915 1.00 0.00 H new ATOM 0 HG2 MET A 32 1.720 5.621 -6.546 1.00 0.00 H new ATOM 0 HG3 MET A 32 2.216 3.952 -6.352 1.00 0.00 H new ATOM 0 HE1 MET A 32 5.677 5.576 -6.009 1.00 0.00 H new ATOM 0 HE2 MET A 32 4.202 6.427 -5.491 1.00 0.00 H new ATOM 0 HE3 MET A 32 4.344 4.668 -5.255 1.00 0.00 H new ATOM 307 N ILE A 33 0.904 1.329 -7.771 1.00 0.00 N ATOM 308 CA ILE A 33 0.938 0.201 -6.855 1.00 0.00 C ATOM 309 C ILE A 33 1.581 -1.009 -7.532 1.00 0.00 C ATOM 310 O ILE A 33 2.197 -1.846 -6.874 1.00 0.00 O ATOM 311 CB ILE A 33 -0.470 -0.159 -6.316 1.00 0.00 C ATOM 312 CG1 ILE A 33 -0.348 -0.884 -4.979 1.00 0.00 C ATOM 313 CG2 ILE A 33 -1.246 -1.026 -7.299 1.00 0.00 C ATOM 314 CD1 ILE A 33 -1.683 -1.236 -4.363 1.00 0.00 C ATOM 0 H ILE A 33 -0.022 1.560 -8.131 1.00 0.00 H new ATOM 0 HA ILE A 33 1.543 0.494 -5.997 1.00 0.00 H new ATOM 0 HB ILE A 33 -1.019 0.773 -6.182 1.00 0.00 H new ATOM 0 HG12 ILE A 33 0.230 -1.797 -5.121 1.00 0.00 H new ATOM 0 HG13 ILE A 33 0.211 -0.257 -4.284 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -2.227 -1.257 -6.885 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -1.367 -0.490 -8.240 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -0.700 -1.953 -7.476 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -1.522 -1.749 -3.415 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -2.255 -0.325 -4.190 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -2.235 -1.888 -5.040 1.00 0.00 H new ATOM 326 N LYS A 34 1.449 -1.082 -8.855 1.00 0.00 N ATOM 327 CA LYS A 34 2.112 -2.123 -9.630 1.00 0.00 C ATOM 328 C LYS A 34 3.615 -1.907 -9.580 1.00 0.00 C ATOM 329 O LYS A 34 4.384 -2.858 -9.525 1.00 0.00 O ATOM 330 CB LYS A 34 1.629 -2.103 -11.085 1.00 0.00 C ATOM 331 CG LYS A 34 0.142 -2.392 -11.254 1.00 0.00 C ATOM 332 CD LYS A 34 -0.130 -3.867 -11.510 1.00 0.00 C ATOM 333 CE LYS A 34 -1.620 -4.127 -11.681 1.00 0.00 C ATOM 334 NZ LYS A 34 -1.903 -5.512 -12.139 1.00 0.00 N ATOM 0 H LYS A 34 0.890 -0.433 -9.409 1.00 0.00 H new ATOM 0 HA LYS A 34 1.867 -3.094 -9.201 1.00 0.00 H new ATOM 0 HB2 LYS A 34 1.849 -1.126 -11.516 1.00 0.00 H new ATOM 0 HB3 LYS A 34 2.198 -2.838 -11.655 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -0.392 -2.076 -10.358 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -0.249 -1.803 -12.083 1.00 0.00 H new ATOM 0 HD2 LYS A 34 0.404 -4.189 -12.404 1.00 0.00 H new ATOM 0 HD3 LYS A 34 0.253 -4.460 -10.680 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -2.128 -3.949 -10.733 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -2.030 -3.418 -12.400 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -2.930 -5.641 -12.241 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -1.441 -5.676 -13.056 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -1.537 -6.190 -11.441 1.00 0.00 H new ATOM 348 N LYS A 35 4.023 -0.641 -9.590 1.00 0.00 N ATOM 349 CA LYS A 35 5.430 -0.284 -9.466 1.00 0.00 C ATOM 350 C LYS A 35 5.959 -0.690 -8.092 1.00 0.00 C ATOM 351 O LYS A 35 7.050 -1.247 -7.978 1.00 0.00 O ATOM 352 CB LYS A 35 5.618 1.221 -9.681 1.00 0.00 C ATOM 353 CG LYS A 35 7.048 1.695 -9.471 1.00 0.00 C ATOM 354 CD LYS A 35 7.167 3.200 -9.634 1.00 0.00 C ATOM 355 CE LYS A 35 8.569 3.683 -9.306 1.00 0.00 C ATOM 356 NZ LYS A 35 8.714 5.148 -9.501 1.00 0.00 N ATOM 0 H LYS A 35 3.395 0.157 -9.683 1.00 0.00 H new ATOM 0 HA LYS A 35 5.993 -0.819 -10.231 1.00 0.00 H new ATOM 0 HB2 LYS A 35 5.305 1.476 -10.693 1.00 0.00 H new ATOM 0 HB3 LYS A 35 4.962 1.761 -8.999 1.00 0.00 H new ATOM 0 HG2 LYS A 35 7.384 1.409 -8.475 1.00 0.00 H new ATOM 0 HG3 LYS A 35 7.705 1.198 -10.184 1.00 0.00 H new ATOM 0 HD2 LYS A 35 6.915 3.478 -10.657 1.00 0.00 H new ATOM 0 HD3 LYS A 35 6.448 3.696 -8.982 1.00 0.00 H new ATOM 0 HE2 LYS A 35 8.807 3.430 -8.273 1.00 0.00 H new ATOM 0 HE3 LYS A 35 9.289 3.161 -9.936 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 9.686 5.435 -9.266 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 8.512 5.388 -10.493 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 8.046 5.649 -8.881 1.00 0.00 H new ATOM 370 N ILE A 36 5.174 -0.408 -7.057 1.00 0.00 N ATOM 371 CA ILE A 36 5.518 -0.801 -5.692 1.00 0.00 C ATOM 372 C ILE A 36 5.698 -2.314 -5.600 1.00 0.00 C ATOM 373 O ILE A 36 6.725 -2.809 -5.125 1.00 0.00 O ATOM 374 CB ILE A 36 4.424 -0.362 -4.692 1.00 0.00 C ATOM 375 CG1 ILE A 36 4.239 1.158 -4.732 1.00 0.00 C ATOM 376 CG2 ILE A 36 4.774 -0.821 -3.282 1.00 0.00 C ATOM 377 CD1 ILE A 36 3.096 1.657 -3.874 1.00 0.00 C ATOM 0 H ILE A 36 4.290 0.094 -7.137 1.00 0.00 H new ATOM 0 HA ILE A 36 6.453 -0.304 -5.435 1.00 0.00 H new ATOM 0 HB ILE A 36 3.484 -0.831 -4.983 1.00 0.00 H new ATOM 0 HG12 ILE A 36 5.162 1.636 -4.404 1.00 0.00 H new ATOM 0 HG13 ILE A 36 4.069 1.467 -5.763 1.00 0.00 H new ATOM 0 HG21 ILE A 36 3.993 -0.503 -2.591 1.00 0.00 H new ATOM 0 HG22 ILE A 36 4.855 -1.908 -3.263 1.00 0.00 H new ATOM 0 HG23 ILE A 36 5.725 -0.381 -2.982 1.00 0.00 H new ATOM 0 HD11 ILE A 36 3.028 2.742 -3.954 1.00 0.00 H new ATOM 0 HD12 ILE A 36 2.163 1.209 -4.215 1.00 0.00 H new ATOM 0 HD13 ILE A 36 3.273 1.380 -2.835 1.00 0.00 H new ATOM 389 N GLN A 37 4.694 -3.037 -6.080 1.00 0.00 N ATOM 390 CA GLN A 37 4.702 -4.486 -6.077 1.00 0.00 C ATOM 391 C GLN A 37 5.838 -5.040 -6.939 1.00 0.00 C ATOM 392 O GLN A 37 6.421 -6.074 -6.620 1.00 0.00 O ATOM 393 CB GLN A 37 3.343 -4.973 -6.575 1.00 0.00 C ATOM 394 CG GLN A 37 2.210 -4.654 -5.608 1.00 0.00 C ATOM 395 CD GLN A 37 0.874 -5.223 -6.041 1.00 0.00 C ATOM 396 OE1 GLN A 37 0.804 -6.272 -6.675 1.00 0.00 O ATOM 397 NE2 GLN A 37 -0.200 -4.525 -5.707 1.00 0.00 N ATOM 0 H GLN A 37 3.850 -2.629 -6.483 1.00 0.00 H new ATOM 0 HA GLN A 37 4.876 -4.848 -5.064 1.00 0.00 H new ATOM 0 HB2 GLN A 37 3.130 -4.515 -7.541 1.00 0.00 H new ATOM 0 HB3 GLN A 37 3.385 -6.050 -6.735 1.00 0.00 H new ATOM 0 HG2 GLN A 37 2.462 -5.046 -4.622 1.00 0.00 H new ATOM 0 HG3 GLN A 37 2.121 -3.572 -5.508 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -0.101 -3.658 -5.180 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -1.127 -4.855 -5.977 1.00 0.00 H new ATOM 406 N ASN A 38 6.156 -4.334 -8.014 1.00 0.00 N ATOM 407 CA ASN A 38 7.229 -4.734 -8.922 1.00 0.00 C ATOM 408 C ASN A 38 8.598 -4.541 -8.281 1.00 0.00 C ATOM 409 O ASN A 38 9.467 -5.406 -8.386 1.00 0.00 O ATOM 410 CB ASN A 38 7.145 -3.927 -10.223 1.00 0.00 C ATOM 411 CG ASN A 38 8.301 -4.206 -11.169 1.00 0.00 C ATOM 412 OD1 ASN A 38 8.248 -5.136 -11.975 1.00 0.00 O ATOM 413 ND2 ASN A 38 9.340 -3.388 -11.092 1.00 0.00 N ATOM 0 H ASN A 38 5.682 -3.472 -8.283 1.00 0.00 H new ATOM 0 HA ASN A 38 7.104 -5.794 -9.143 1.00 0.00 H new ATOM 0 HB2 ASN A 38 6.206 -4.157 -10.727 1.00 0.00 H new ATOM 0 HB3 ASN A 38 7.126 -2.864 -9.984 1.00 0.00 H new ATOM 0 HD21 ASN A 38 10.137 -3.516 -11.715 1.00 0.00 H new ATOM 0 HD22 ASN A 38 9.343 -2.630 -10.409 1.00 0.00 H new ATOM 420 N ASP A 39 8.787 -3.403 -7.624 1.00 0.00 N ATOM 421 CA ASP A 39 10.066 -3.082 -7.000 1.00 0.00 C ATOM 422 C ASP A 39 10.355 -4.000 -5.822 1.00 0.00 C ATOM 423 O ASP A 39 11.410 -4.633 -5.758 1.00 0.00 O ATOM 424 CB ASP A 39 10.090 -1.628 -6.527 1.00 0.00 C ATOM 425 CG ASP A 39 11.364 -1.289 -5.771 1.00 0.00 C ATOM 426 OD1 ASP A 39 12.397 -1.026 -6.422 1.00 0.00 O ATOM 427 OD2 ASP A 39 11.341 -1.278 -4.522 1.00 0.00 O ATOM 0 H ASP A 39 8.071 -2.686 -7.509 1.00 0.00 H new ATOM 0 HA ASP A 39 10.838 -3.229 -7.755 1.00 0.00 H new ATOM 0 HB2 ASP A 39 9.994 -0.966 -7.388 1.00 0.00 H new ATOM 0 HB3 ASP A 39 9.229 -1.443 -5.885 1.00 0.00 H new ATOM 432 N ALA A 40 9.411 -4.080 -4.897 1.00 0.00 N ATOM 433 CA ALA A 40 9.611 -4.852 -3.683 1.00 0.00 C ATOM 434 C ALA A 40 9.451 -6.346 -3.930 1.00 0.00 C ATOM 435 O ALA A 40 10.051 -7.163 -3.235 1.00 0.00 O ATOM 436 CB ALA A 40 8.660 -4.386 -2.591 1.00 0.00 C ATOM 0 H ALA A 40 8.502 -3.621 -4.964 1.00 0.00 H new ATOM 0 HA ALA A 40 10.636 -4.683 -3.352 1.00 0.00 H new ATOM 0 HB1 ALA A 40 8.824 -4.976 -1.689 1.00 0.00 H new ATOM 0 HB2 ALA A 40 8.842 -3.333 -2.374 1.00 0.00 H new ATOM 0 HB3 ALA A 40 7.631 -4.514 -2.926 1.00 0.00 H new ATOM 442 N GLY A 41 8.660 -6.692 -4.935 1.00 0.00 N ATOM 443 CA GLY A 41 8.382 -8.087 -5.213 1.00 0.00 C ATOM 444 C GLY A 41 7.306 -8.622 -4.297 1.00 0.00 C ATOM 445 O GLY A 41 7.404 -9.737 -3.785 1.00 0.00 O ATOM 0 H GLY A 41 8.205 -6.031 -5.564 1.00 0.00 H new ATOM 0 HA2 GLY A 41 8.068 -8.198 -6.251 1.00 0.00 H new ATOM 0 HA3 GLY A 41 9.293 -8.674 -5.091 1.00 0.00 H new ATOM 449 N VAL A 42 6.273 -7.814 -4.091 1.00 0.00 N ATOM 450 CA VAL A 42 5.218 -8.134 -3.137 1.00 0.00 C ATOM 451 C VAL A 42 3.849 -8.083 -3.798 1.00 0.00 C ATOM 452 O VAL A 42 3.716 -7.704 -4.961 1.00 0.00 O ATOM 453 CB VAL A 42 5.201 -7.137 -1.952 1.00 0.00 C ATOM 454 CG1 VAL A 42 6.547 -7.090 -1.245 1.00 0.00 C ATOM 455 CG2 VAL A 42 4.795 -5.745 -2.427 1.00 0.00 C ATOM 0 H VAL A 42 6.143 -6.926 -4.576 1.00 0.00 H new ATOM 0 HA VAL A 42 5.428 -9.140 -2.774 1.00 0.00 H new ATOM 0 HB VAL A 42 4.461 -7.489 -1.233 1.00 0.00 H new ATOM 0 HG11 VAL A 42 6.499 -6.381 -0.419 1.00 0.00 H new ATOM 0 HG12 VAL A 42 6.790 -8.080 -0.859 1.00 0.00 H new ATOM 0 HG13 VAL A 42 7.317 -6.776 -1.949 1.00 0.00 H new ATOM 0 HG21 VAL A 42 4.789 -5.059 -1.580 1.00 0.00 H new ATOM 0 HG22 VAL A 42 5.507 -5.393 -3.174 1.00 0.00 H new ATOM 0 HG23 VAL A 42 3.799 -5.787 -2.867 1.00 0.00 H new ATOM 465 N ARG A 43 2.837 -8.472 -3.043 1.00 0.00 N ATOM 466 CA ARG A 43 1.461 -8.239 -3.431 1.00 0.00 C ATOM 467 C ARG A 43 0.804 -7.322 -2.413 1.00 0.00 C ATOM 468 O ARG A 43 0.939 -7.531 -1.207 1.00 0.00 O ATOM 469 CB ARG A 43 0.669 -9.550 -3.524 1.00 0.00 C ATOM 470 CG ARG A 43 -0.819 -9.336 -3.790 1.00 0.00 C ATOM 471 CD ARG A 43 -1.071 -8.828 -5.206 1.00 0.00 C ATOM 472 NE ARG A 43 -0.982 -9.901 -6.198 1.00 0.00 N ATOM 473 CZ ARG A 43 -0.168 -9.888 -7.254 1.00 0.00 C ATOM 474 NH1 ARG A 43 0.620 -8.844 -7.490 1.00 0.00 N ATOM 475 NH2 ARG A 43 -0.160 -10.920 -8.087 1.00 0.00 N ATOM 0 H ARG A 43 2.946 -8.954 -2.151 1.00 0.00 H new ATOM 0 HA ARG A 43 1.459 -7.776 -4.418 1.00 0.00 H new ATOM 0 HB2 ARG A 43 1.089 -10.165 -4.320 1.00 0.00 H new ATOM 0 HB3 ARG A 43 0.789 -10.106 -2.594 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -1.354 -10.273 -3.639 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -1.218 -8.621 -3.070 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -2.058 -8.369 -5.256 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -0.346 -8.051 -5.447 1.00 0.00 H new ATOM 0 HE ARG A 43 -1.584 -10.715 -6.073 1.00 0.00 H new ATOM 0 HH11 ARG A 43 0.606 -8.042 -6.860 1.00 0.00 H new ATOM 0 HH12 ARG A 43 1.239 -8.845 -8.301 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -0.774 -11.717 -7.918 1.00 0.00 H new ATOM 0 HH22 ARG A 43 0.460 -10.917 -8.897 1.00 0.00 H new ATOM 489 N ILE A 44 0.127 -6.298 -2.902 1.00 0.00 N ATOM 490 CA ILE A 44 -0.654 -5.418 -2.052 1.00 0.00 C ATOM 491 C ILE A 44 -2.132 -5.629 -2.353 1.00 0.00 C ATOM 492 O ILE A 44 -2.614 -5.258 -3.424 1.00 0.00 O ATOM 493 CB ILE A 44 -0.274 -3.938 -2.283 1.00 0.00 C ATOM 494 CG1 ILE A 44 1.185 -3.689 -1.884 1.00 0.00 C ATOM 495 CG2 ILE A 44 -1.202 -3.017 -1.508 1.00 0.00 C ATOM 496 CD1 ILE A 44 1.744 -2.391 -2.417 1.00 0.00 C ATOM 0 H ILE A 44 0.103 -6.054 -3.892 1.00 0.00 H new ATOM 0 HA ILE A 44 -0.445 -5.656 -1.009 1.00 0.00 H new ATOM 0 HB ILE A 44 -0.384 -3.719 -3.345 1.00 0.00 H new ATOM 0 HG12 ILE A 44 1.261 -3.688 -0.797 1.00 0.00 H new ATOM 0 HG13 ILE A 44 1.798 -4.515 -2.246 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -0.917 -1.980 -1.685 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -2.229 -3.172 -1.839 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -1.127 -3.237 -0.443 1.00 0.00 H new ATOM 0 HD11 ILE A 44 2.780 -2.282 -2.095 1.00 0.00 H new ATOM 0 HD12 ILE A 44 1.701 -2.396 -3.506 1.00 0.00 H new ATOM 0 HD13 ILE A 44 1.155 -1.557 -2.035 1.00 0.00 H new ATOM 508 N GLN A 45 -2.836 -6.251 -1.420 1.00 0.00 N ATOM 509 CA GLN A 45 -4.248 -6.556 -1.597 1.00 0.00 C ATOM 510 C GLN A 45 -5.087 -5.848 -0.544 1.00 0.00 C ATOM 511 O GLN A 45 -4.936 -6.096 0.645 1.00 0.00 O ATOM 512 CB GLN A 45 -4.462 -8.071 -1.518 1.00 0.00 C ATOM 513 CG GLN A 45 -5.923 -8.489 -1.497 1.00 0.00 C ATOM 514 CD GLN A 45 -6.093 -9.989 -1.364 1.00 0.00 C ATOM 515 OE1 GLN A 45 -6.140 -10.522 -0.257 1.00 0.00 O ATOM 516 NE2 GLN A 45 -6.196 -10.680 -2.488 1.00 0.00 N ATOM 0 H GLN A 45 -2.450 -6.556 -0.527 1.00 0.00 H new ATOM 0 HA GLN A 45 -4.564 -6.200 -2.578 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -3.972 -8.542 -2.371 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -3.973 -8.450 -0.621 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -6.428 -7.994 -0.667 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -6.408 -8.151 -2.413 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -6.152 -10.201 -3.387 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -6.319 -11.692 -2.455 1.00 0.00 H new ATOM 525 N PHE A 46 -5.958 -4.958 -0.983 1.00 0.00 N ATOM 526 CA PHE A 46 -6.840 -4.253 -0.068 1.00 0.00 C ATOM 527 C PHE A 46 -7.919 -5.196 0.446 1.00 0.00 C ATOM 528 O PHE A 46 -8.617 -5.844 -0.337 1.00 0.00 O ATOM 529 CB PHE A 46 -7.461 -3.039 -0.757 1.00 0.00 C ATOM 530 CG PHE A 46 -6.446 -2.006 -1.142 1.00 0.00 C ATOM 531 CD1 PHE A 46 -5.819 -2.062 -2.374 1.00 0.00 C ATOM 532 CD2 PHE A 46 -6.116 -0.985 -0.270 1.00 0.00 C ATOM 533 CE1 PHE A 46 -4.880 -1.113 -2.729 1.00 0.00 C ATOM 534 CE2 PHE A 46 -5.179 -0.034 -0.618 1.00 0.00 C ATOM 535 CZ PHE A 46 -4.559 -0.097 -1.850 1.00 0.00 C ATOM 0 H PHE A 46 -6.074 -4.706 -1.964 1.00 0.00 H new ATOM 0 HA PHE A 46 -6.258 -3.898 0.783 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -7.995 -3.367 -1.649 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -8.198 -2.588 -0.093 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -6.066 -2.855 -3.064 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -6.598 -0.931 0.695 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -4.397 -1.165 -3.694 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -4.931 0.759 0.072 1.00 0.00 H new ATOM 0 HZ PHE A 46 -3.825 0.646 -2.126 1.00 0.00 H new ATOM 545 N LYS A 47 -8.030 -5.279 1.765 1.00 0.00 N ATOM 546 CA LYS A 47 -8.947 -6.209 2.406 1.00 0.00 C ATOM 547 C LYS A 47 -10.396 -5.728 2.325 1.00 0.00 C ATOM 548 O LYS A 47 -10.698 -4.703 1.704 1.00 0.00 O ATOM 549 CB LYS A 47 -8.544 -6.412 3.868 1.00 0.00 C ATOM 550 CG LYS A 47 -7.161 -7.019 4.038 1.00 0.00 C ATOM 551 CD LYS A 47 -6.755 -7.081 5.500 1.00 0.00 C ATOM 552 CE LYS A 47 -7.634 -8.032 6.294 1.00 0.00 C ATOM 553 NZ LYS A 47 -7.294 -8.013 7.742 1.00 0.00 N ATOM 0 H LYS A 47 -7.491 -4.708 2.416 1.00 0.00 H new ATOM 0 HA LYS A 47 -8.885 -7.157 1.872 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -8.576 -5.451 4.382 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -9.277 -7.057 4.352 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -7.149 -8.023 3.613 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -6.433 -6.429 3.482 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -5.715 -7.400 5.575 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -6.814 -6.084 5.935 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -8.680 -7.757 6.162 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -7.519 -9.044 5.906 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -7.083 -8.980 8.062 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -6.462 -7.409 7.895 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -8.099 -7.637 8.283 1.00 0.00 H new ATOM 650 N GLU A 55 -9.344 4.424 6.693 1.00 0.00 N ATOM 651 CA GLU A 55 -8.121 3.775 6.268 1.00 0.00 C ATOM 652 C GLU A 55 -8.417 2.366 5.775 1.00 0.00 C ATOM 653 O GLU A 55 -9.094 1.585 6.447 1.00 0.00 O ATOM 654 CB GLU A 55 -7.115 3.719 7.421 1.00 0.00 C ATOM 655 CG GLU A 55 -6.739 5.084 7.976 1.00 0.00 C ATOM 656 CD GLU A 55 -5.806 4.993 9.165 1.00 0.00 C ATOM 657 OE1 GLU A 55 -6.295 4.768 10.294 1.00 0.00 O ATOM 658 OE2 GLU A 55 -4.584 5.168 8.986 1.00 0.00 O ATOM 0 HA GLU A 55 -7.690 4.356 5.452 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -7.532 3.113 8.225 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -6.211 3.215 7.078 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -6.265 5.673 7.191 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -7.645 5.615 8.269 1.00 0.00 H new ATOM 665 N LYS A 56 -7.923 2.054 4.597 1.00 0.00 N ATOM 666 CA LYS A 56 -8.008 0.710 4.071 1.00 0.00 C ATOM 667 C LYS A 56 -6.822 -0.091 4.565 1.00 0.00 C ATOM 668 O LYS A 56 -5.758 0.463 4.799 1.00 0.00 O ATOM 669 CB LYS A 56 -8.019 0.718 2.542 1.00 0.00 C ATOM 670 CG LYS A 56 -9.397 0.916 1.928 1.00 0.00 C ATOM 671 CD LYS A 56 -9.338 0.827 0.413 1.00 0.00 C ATOM 672 CE LYS A 56 -10.726 0.728 -0.208 1.00 0.00 C ATOM 673 NZ LYS A 56 -11.562 1.927 0.065 1.00 0.00 N ATOM 0 H LYS A 56 -7.455 2.719 3.981 1.00 0.00 H new ATOM 0 HA LYS A 56 -8.938 0.258 4.416 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -7.359 1.511 2.189 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -7.605 -0.224 2.182 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -10.082 0.161 2.313 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -9.794 1.887 2.223 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -8.826 1.704 0.018 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -8.749 -0.043 0.124 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -10.629 0.595 -1.286 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -11.230 -0.158 0.178 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -12.495 1.808 -0.379 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -11.680 2.042 1.092 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -11.097 2.771 -0.327 1.00 0.00 H new ATOM 687 N ILE A 57 -6.996 -1.383 4.740 1.00 0.00 N ATOM 688 CA ILE A 57 -5.885 -2.218 5.133 1.00 0.00 C ATOM 689 C ILE A 57 -5.262 -2.863 3.914 1.00 0.00 C ATOM 690 O ILE A 57 -5.853 -3.739 3.277 1.00 0.00 O ATOM 691 CB ILE A 57 -6.281 -3.300 6.158 1.00 0.00 C ATOM 692 CG1 ILE A 57 -6.800 -2.654 7.444 1.00 0.00 C ATOM 693 CG2 ILE A 57 -5.092 -4.203 6.462 1.00 0.00 C ATOM 694 CD1 ILE A 57 -5.831 -1.673 8.069 1.00 0.00 C ATOM 0 H ILE A 57 -7.883 -1.872 4.618 1.00 0.00 H new ATOM 0 HA ILE A 57 -5.159 -1.568 5.621 1.00 0.00 H new ATOM 0 HB ILE A 57 -7.078 -3.907 5.729 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -7.736 -2.139 7.229 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -7.027 -3.437 8.167 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -5.387 -4.962 7.187 1.00 0.00 H new ATOM 0 HG22 ILE A 57 -4.760 -4.688 5.544 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -4.277 -3.606 6.873 1.00 0.00 H new ATOM 0 HD11 ILE A 57 -6.269 -1.257 8.976 1.00 0.00 H new ATOM 0 HD12 ILE A 57 -4.902 -2.187 8.317 1.00 0.00 H new ATOM 0 HD13 ILE A 57 -5.623 -0.868 7.364 1.00 0.00 H new ATOM 706 N ALA A 58 -4.079 -2.391 3.576 1.00 0.00 N ATOM 707 CA ALA A 58 -3.303 -2.974 2.511 1.00 0.00 C ATOM 708 C ALA A 58 -2.675 -4.263 3.018 1.00 0.00 C ATOM 709 O ALA A 58 -1.994 -4.260 4.040 1.00 0.00 O ATOM 710 CB ALA A 58 -2.231 -1.996 2.050 1.00 0.00 C ATOM 0 H ALA A 58 -3.634 -1.595 4.033 1.00 0.00 H new ATOM 0 HA ALA A 58 -3.944 -3.195 1.658 1.00 0.00 H new ATOM 0 HB1 ALA A 58 -1.650 -2.446 1.245 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -2.703 -1.082 1.690 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -1.571 -1.759 2.885 1.00 0.00 H new ATOM 716 N HIS A 59 -2.925 -5.371 2.350 1.00 0.00 N ATOM 717 CA HIS A 59 -2.339 -6.620 2.781 1.00 0.00 C ATOM 718 C HIS A 59 -1.110 -6.899 1.940 1.00 0.00 C ATOM 719 O HIS A 59 -1.217 -7.330 0.792 1.00 0.00 O ATOM 720 CB HIS A 59 -3.349 -7.770 2.667 1.00 0.00 C ATOM 721 CG HIS A 59 -3.052 -8.931 3.574 1.00 0.00 C ATOM 722 ND1 HIS A 59 -3.866 -10.036 3.675 1.00 0.00 N ATOM 723 CD2 HIS A 59 -2.036 -9.140 4.441 1.00 0.00 C ATOM 724 CE1 HIS A 59 -3.367 -10.867 4.571 1.00 0.00 C ATOM 725 NE2 HIS A 59 -2.254 -10.350 5.053 1.00 0.00 N ATOM 0 H HIS A 59 -3.518 -5.431 1.523 1.00 0.00 H new ATOM 0 HA HIS A 59 -2.054 -6.542 3.830 1.00 0.00 H new ATOM 0 HB2 HIS A 59 -4.345 -7.390 2.893 1.00 0.00 H new ATOM 0 HB3 HIS A 59 -3.369 -8.123 1.636 1.00 0.00 H new ATOM 0 HD2 HIS A 59 -1.204 -8.476 4.620 1.00 0.00 H new ATOM 0 HE1 HIS A 59 -3.799 -11.813 4.861 1.00 0.00 H new ATOM 0 HE2 HIS A 59 -1.656 -10.777 5.761 1.00 0.00 H new ATOM 734 N ILE A 60 0.050 -6.628 2.509 1.00 0.00 N ATOM 735 CA ILE A 60 1.304 -6.876 1.829 1.00 0.00 C ATOM 736 C ILE A 60 1.738 -8.290 2.143 1.00 0.00 C ATOM 737 O ILE A 60 1.641 -8.720 3.291 1.00 0.00 O ATOM 738 CB ILE A 60 2.400 -5.890 2.273 1.00 0.00 C ATOM 739 CG1 ILE A 60 1.900 -4.448 2.153 1.00 0.00 C ATOM 740 CG2 ILE A 60 3.655 -6.093 1.439 1.00 0.00 C ATOM 741 CD1 ILE A 60 2.903 -3.415 2.620 1.00 0.00 C ATOM 0 H ILE A 60 0.148 -6.234 3.445 1.00 0.00 H new ATOM 0 HA ILE A 60 1.157 -6.739 0.758 1.00 0.00 H new ATOM 0 HB ILE A 60 2.643 -6.082 3.318 1.00 0.00 H new ATOM 0 HG12 ILE A 60 1.643 -4.247 1.113 1.00 0.00 H new ATOM 0 HG13 ILE A 60 0.984 -4.341 2.734 1.00 0.00 H new ATOM 0 HG21 ILE A 60 4.424 -5.391 1.761 1.00 0.00 H new ATOM 0 HG22 ILE A 60 4.018 -7.113 1.569 1.00 0.00 H new ATOM 0 HG23 ILE A 60 3.425 -5.921 0.387 1.00 0.00 H new ATOM 0 HD11 ILE A 60 2.478 -2.418 2.505 1.00 0.00 H new ATOM 0 HD12 ILE A 60 3.143 -3.589 3.669 1.00 0.00 H new ATOM 0 HD13 ILE A 60 3.811 -3.494 2.023 1.00 0.00 H new ATOM 753 N MET A 61 2.196 -9.020 1.144 1.00 0.00 N ATOM 754 CA MET A 61 2.395 -10.447 1.310 1.00 0.00 C ATOM 755 C MET A 61 3.618 -10.941 0.566 1.00 0.00 C ATOM 756 O MET A 61 4.152 -10.257 -0.311 1.00 0.00 O ATOM 757 CB MET A 61 1.154 -11.212 0.854 1.00 0.00 C ATOM 758 CG MET A 61 -0.039 -11.025 1.781 1.00 0.00 C ATOM 759 SD MET A 61 -1.512 -11.899 1.223 1.00 0.00 S ATOM 760 CE MET A 61 -1.810 -11.069 -0.334 1.00 0.00 C ATOM 0 H MET A 61 2.434 -8.655 0.222 1.00 0.00 H new ATOM 0 HA MET A 61 2.562 -10.631 2.371 1.00 0.00 H new ATOM 0 HB2 MET A 61 0.881 -10.885 -0.149 1.00 0.00 H new ATOM 0 HB3 MET A 61 1.393 -12.274 0.789 1.00 0.00 H new ATOM 0 HG2 MET A 61 0.226 -11.373 2.779 1.00 0.00 H new ATOM 0 HG3 MET A 61 -0.264 -9.962 1.863 1.00 0.00 H new ATOM 0 HE1 MET A 61 -2.855 -11.193 -0.618 1.00 0.00 H new ATOM 0 HE2 MET A 61 -1.586 -10.007 -0.229 1.00 0.00 H new ATOM 0 HE3 MET A 61 -1.171 -11.500 -1.104 1.00 0.00 H new ATOM 770 N GLY A 62 4.040 -12.138 0.927 1.00 0.00 N ATOM 771 CA GLY A 62 5.245 -12.712 0.382 1.00 0.00 C ATOM 772 C GLY A 62 6.221 -13.021 1.493 1.00 0.00 C ATOM 773 O GLY A 62 5.931 -13.851 2.354 1.00 0.00 O ATOM 0 H GLY A 62 3.558 -12.732 1.601 1.00 0.00 H new ATOM 0 HA2 GLY A 62 5.007 -13.623 -0.167 1.00 0.00 H new ATOM 0 HA3 GLY A 62 5.698 -12.020 -0.328 1.00 0.00 H new ATOM 777 N PRO A 63 7.379 -12.360 1.514 1.00 0.00 N ATOM 778 CA PRO A 63 8.335 -12.456 2.611 1.00 0.00 C ATOM 779 C PRO A 63 7.974 -11.463 3.714 1.00 0.00 C ATOM 780 O PRO A 63 7.809 -10.272 3.451 1.00 0.00 O ATOM 781 CB PRO A 63 9.669 -12.064 1.951 1.00 0.00 C ATOM 782 CG PRO A 63 9.345 -11.768 0.513 1.00 0.00 C ATOM 783 CD PRO A 63 7.880 -11.462 0.478 1.00 0.00 C ATOM 0 HA PRO A 63 8.361 -13.441 3.077 1.00 0.00 H new ATOM 0 HB2 PRO A 63 10.106 -11.194 2.440 1.00 0.00 H new ATOM 0 HB3 PRO A 63 10.396 -12.872 2.029 1.00 0.00 H new ATOM 0 HG2 PRO A 63 9.929 -10.924 0.147 1.00 0.00 H new ATOM 0 HG3 PRO A 63 9.582 -12.620 -0.124 1.00 0.00 H new ATOM 0 HD2 PRO A 63 7.672 -10.416 0.704 1.00 0.00 H new ATOM 0 HD3 PRO A 63 7.439 -11.671 -0.497 1.00 0.00 H new ATOM 791 N PRO A 64 7.842 -11.951 4.960 1.00 0.00 N ATOM 792 CA PRO A 64 7.388 -11.144 6.104 1.00 0.00 C ATOM 793 C PRO A 64 8.234 -9.895 6.339 1.00 0.00 C ATOM 794 O PRO A 64 7.713 -8.855 6.742 1.00 0.00 O ATOM 795 CB PRO A 64 7.509 -12.103 7.293 1.00 0.00 C ATOM 796 CG PRO A 64 7.441 -13.459 6.690 1.00 0.00 C ATOM 797 CD PRO A 64 8.118 -13.342 5.356 1.00 0.00 C ATOM 0 HA PRO A 64 6.380 -10.763 5.941 1.00 0.00 H new ATOM 0 HB2 PRO A 64 8.447 -11.954 7.828 1.00 0.00 H new ATOM 0 HB3 PRO A 64 6.704 -11.948 8.011 1.00 0.00 H new ATOM 0 HG2 PRO A 64 7.942 -14.194 7.320 1.00 0.00 H new ATOM 0 HG3 PRO A 64 6.407 -13.787 6.578 1.00 0.00 H new ATOM 0 HD2 PRO A 64 9.188 -13.535 5.429 1.00 0.00 H new ATOM 0 HD3 PRO A 64 7.714 -14.053 4.636 1.00 0.00 H new ATOM 805 N ASP A 65 9.536 -9.995 6.095 1.00 0.00 N ATOM 806 CA ASP A 65 10.426 -8.846 6.252 1.00 0.00 C ATOM 807 C ASP A 65 10.354 -7.953 5.019 1.00 0.00 C ATOM 808 O ASP A 65 10.481 -6.733 5.112 1.00 0.00 O ATOM 809 CB ASP A 65 11.871 -9.293 6.487 1.00 0.00 C ATOM 810 CG ASP A 65 12.530 -9.821 5.229 1.00 0.00 C ATOM 811 OD1 ASP A 65 12.067 -10.849 4.695 1.00 0.00 O ATOM 812 OD2 ASP A 65 13.510 -9.205 4.762 1.00 0.00 O ATOM 0 H ASP A 65 9.998 -10.852 5.790 1.00 0.00 H new ATOM 0 HA ASP A 65 10.096 -8.283 7.125 1.00 0.00 H new ATOM 0 HB2 ASP A 65 12.450 -8.452 6.870 1.00 0.00 H new ATOM 0 HB3 ASP A 65 11.888 -10.067 7.254 1.00 0.00 H new ATOM 817 N ARG A 66 10.145 -8.574 3.864 1.00 0.00 N ATOM 818 CA ARG A 66 9.987 -7.848 2.607 1.00 0.00 C ATOM 819 C ARG A 66 8.716 -7.015 2.633 1.00 0.00 C ATOM 820 O ARG A 66 8.629 -5.967 1.989 1.00 0.00 O ATOM 821 CB ARG A 66 9.960 -8.843 1.450 1.00 0.00 C ATOM 822 CG ARG A 66 9.618 -8.257 0.091 1.00 0.00 C ATOM 823 CD ARG A 66 10.542 -7.112 -0.268 1.00 0.00 C ATOM 824 NE ARG A 66 11.952 -7.423 -0.017 1.00 0.00 N ATOM 825 CZ ARG A 66 12.931 -7.211 -0.898 1.00 0.00 C ATOM 826 NH1 ARG A 66 12.644 -6.839 -2.139 1.00 0.00 N ATOM 827 NH2 ARG A 66 14.194 -7.411 -0.544 1.00 0.00 N ATOM 0 H ARG A 66 10.080 -9.588 3.771 1.00 0.00 H new ATOM 0 HA ARG A 66 10.829 -7.169 2.472 1.00 0.00 H new ATOM 0 HB2 ARG A 66 10.936 -9.323 1.384 1.00 0.00 H new ATOM 0 HB3 ARG A 66 9.236 -9.624 1.682 1.00 0.00 H new ATOM 0 HG2 ARG A 66 9.688 -9.035 -0.670 1.00 0.00 H new ATOM 0 HG3 ARG A 66 8.586 -7.906 0.094 1.00 0.00 H new ATOM 0 HD2 ARG A 66 10.411 -6.861 -1.321 1.00 0.00 H new ATOM 0 HD3 ARG A 66 10.261 -6.230 0.307 1.00 0.00 H new ATOM 0 HE ARG A 66 12.200 -7.826 0.887 1.00 0.00 H new ATOM 0 HH11 ARG A 66 11.672 -6.714 -2.422 1.00 0.00 H new ATOM 0 HH12 ARG A 66 13.395 -6.678 -2.810 1.00 0.00 H new ATOM 0 HH21 ARG A 66 14.415 -7.726 0.400 1.00 0.00 H new ATOM 0 HH22 ARG A 66 14.944 -7.249 -1.216 1.00 0.00 H new ATOM 841 N CYS A 67 7.742 -7.485 3.391 1.00 0.00 N ATOM 842 CA CYS A 67 6.506 -6.750 3.586 1.00 0.00 C ATOM 843 C CYS A 67 6.795 -5.390 4.210 1.00 0.00 C ATOM 844 O CYS A 67 6.087 -4.427 3.954 1.00 0.00 O ATOM 845 CB CYS A 67 5.548 -7.548 4.470 1.00 0.00 C ATOM 846 SG CYS A 67 5.092 -9.159 3.791 1.00 0.00 S ATOM 0 H CYS A 67 7.784 -8.377 3.884 1.00 0.00 H new ATOM 0 HA CYS A 67 6.035 -6.595 2.615 1.00 0.00 H new ATOM 0 HB2 CYS A 67 6.008 -7.694 5.447 1.00 0.00 H new ATOM 0 HB3 CYS A 67 4.642 -6.962 4.628 1.00 0.00 H new ATOM 0 HG CYS A 67 6.166 -9.799 3.434 1.00 0.00 H new ATOM 852 N GLU A 68 7.857 -5.313 5.005 1.00 0.00 N ATOM 853 CA GLU A 68 8.242 -4.061 5.645 1.00 0.00 C ATOM 854 C GLU A 68 8.923 -3.123 4.649 1.00 0.00 C ATOM 855 O GLU A 68 8.794 -1.904 4.749 1.00 0.00 O ATOM 856 CB GLU A 68 9.156 -4.328 6.838 1.00 0.00 C ATOM 857 CG GLU A 68 8.501 -5.176 7.914 1.00 0.00 C ATOM 858 CD GLU A 68 9.379 -5.350 9.132 1.00 0.00 C ATOM 859 OE1 GLU A 68 9.403 -4.439 9.983 1.00 0.00 O ATOM 860 OE2 GLU A 68 10.045 -6.399 9.246 1.00 0.00 O ATOM 0 H GLU A 68 8.466 -6.102 5.221 1.00 0.00 H new ATOM 0 HA GLU A 68 7.336 -3.573 6.004 1.00 0.00 H new ATOM 0 HB2 GLU A 68 10.060 -4.828 6.490 1.00 0.00 H new ATOM 0 HB3 GLU A 68 9.464 -3.377 7.272 1.00 0.00 H new ATOM 0 HG2 GLU A 68 7.560 -4.714 8.212 1.00 0.00 H new ATOM 0 HG3 GLU A 68 8.259 -6.156 7.502 1.00 0.00 H new ATOM 867 N HIS A 69 9.642 -3.691 3.681 1.00 0.00 N ATOM 868 CA HIS A 69 10.218 -2.892 2.601 1.00 0.00 C ATOM 869 C HIS A 69 9.089 -2.276 1.788 1.00 0.00 C ATOM 870 O HIS A 69 9.139 -1.104 1.420 1.00 0.00 O ATOM 871 CB HIS A 69 11.122 -3.746 1.694 1.00 0.00 C ATOM 872 CG HIS A 69 11.787 -2.985 0.570 1.00 0.00 C ATOM 873 ND1 HIS A 69 13.155 -2.863 0.443 1.00 0.00 N ATOM 874 CD2 HIS A 69 11.260 -2.333 -0.499 1.00 0.00 C ATOM 875 CE1 HIS A 69 13.435 -2.176 -0.650 1.00 0.00 C ATOM 876 NE2 HIS A 69 12.304 -1.844 -1.239 1.00 0.00 N ATOM 0 H HIS A 69 9.838 -4.690 3.623 1.00 0.00 H new ATOM 0 HA HIS A 69 10.837 -2.107 3.035 1.00 0.00 H new ATOM 0 HB2 HIS A 69 11.894 -4.210 2.307 1.00 0.00 H new ATOM 0 HB3 HIS A 69 10.527 -4.553 1.266 1.00 0.00 H new ATOM 0 HD2 HIS A 69 10.210 -2.221 -0.724 1.00 0.00 H new ATOM 0 HE1 HIS A 69 14.425 -1.928 -1.002 1.00 0.00 H new ATOM 0 HE2 HIS A 69 12.220 -1.310 -2.104 1.00 0.00 H new ATOM 885 N ALA A 70 8.071 -3.081 1.522 1.00 0.00 N ATOM 886 CA ALA A 70 6.902 -2.622 0.792 1.00 0.00 C ATOM 887 C ALA A 70 6.103 -1.639 1.641 1.00 0.00 C ATOM 888 O ALA A 70 5.519 -0.687 1.124 1.00 0.00 O ATOM 889 CB ALA A 70 6.050 -3.810 0.381 1.00 0.00 C ATOM 0 H ALA A 70 8.033 -4.061 1.803 1.00 0.00 H new ATOM 0 HA ALA A 70 7.223 -2.103 -0.111 1.00 0.00 H new ATOM 0 HB1 ALA A 70 5.175 -3.458 -0.166 1.00 0.00 H new ATOM 0 HB2 ALA A 70 6.634 -4.473 -0.257 1.00 0.00 H new ATOM 0 HB3 ALA A 70 5.728 -4.352 1.270 1.00 0.00 H new ATOM 895 N ALA A 71 6.110 -1.874 2.951 1.00 0.00 N ATOM 896 CA ALA A 71 5.467 -0.988 3.903 1.00 0.00 C ATOM 897 C ALA A 71 6.125 0.375 3.851 1.00 0.00 C ATOM 898 O ALA A 71 5.450 1.395 3.892 1.00 0.00 O ATOM 899 CB ALA A 71 5.550 -1.549 5.315 1.00 0.00 C ATOM 0 H ALA A 71 6.562 -2.684 3.376 1.00 0.00 H new ATOM 0 HA ALA A 71 4.414 -0.898 3.635 1.00 0.00 H new ATOM 0 HB1 ALA A 71 5.060 -0.865 6.008 1.00 0.00 H new ATOM 0 HB2 ALA A 71 5.054 -2.519 5.351 1.00 0.00 H new ATOM 0 HB3 ALA A 71 6.596 -1.666 5.599 1.00 0.00 H new ATOM 905 N ARG A 72 7.454 0.377 3.749 1.00 0.00 N ATOM 906 CA ARG A 72 8.214 1.613 3.650 1.00 0.00 C ATOM 907 C ARG A 72 7.821 2.383 2.400 1.00 0.00 C ATOM 908 O ARG A 72 7.600 3.588 2.452 1.00 0.00 O ATOM 909 CB ARG A 72 9.723 1.341 3.616 1.00 0.00 C ATOM 910 CG ARG A 72 10.553 2.610 3.473 1.00 0.00 C ATOM 911 CD ARG A 72 12.029 2.308 3.280 1.00 0.00 C ATOM 912 NE ARG A 72 12.787 3.509 2.918 1.00 0.00 N ATOM 913 CZ ARG A 72 14.112 3.545 2.776 1.00 0.00 C ATOM 914 NH1 ARG A 72 14.832 2.452 2.997 1.00 0.00 N ATOM 915 NH2 ARG A 72 14.717 4.677 2.421 1.00 0.00 N ATOM 0 H ARG A 72 8.024 -0.469 3.733 1.00 0.00 H new ATOM 0 HA ARG A 72 7.983 2.206 4.535 1.00 0.00 H new ATOM 0 HB2 ARG A 72 10.014 0.824 4.530 1.00 0.00 H new ATOM 0 HB3 ARG A 72 9.947 0.671 2.786 1.00 0.00 H new ATOM 0 HG2 ARG A 72 10.188 3.188 2.624 1.00 0.00 H new ATOM 0 HG3 ARG A 72 10.423 3.230 4.360 1.00 0.00 H new ATOM 0 HD2 ARG A 72 12.436 1.884 4.198 1.00 0.00 H new ATOM 0 HD3 ARG A 72 12.147 1.555 2.501 1.00 0.00 H new ATOM 0 HE ARG A 72 12.267 4.373 2.765 1.00 0.00 H new ATOM 0 HH11 ARG A 72 14.371 1.585 3.275 1.00 0.00 H new ATOM 0 HH12 ARG A 72 15.846 2.479 2.889 1.00 0.00 H new ATOM 0 HH21 ARG A 72 14.166 5.520 2.257 1.00 0.00 H new ATOM 0 HH22 ARG A 72 15.731 4.701 2.313 1.00 0.00 H new ATOM 929 N ILE A 73 7.742 1.673 1.282 1.00 0.00 N ATOM 930 CA ILE A 73 7.387 2.274 0.004 1.00 0.00 C ATOM 931 C ILE A 73 6.054 3.018 0.107 1.00 0.00 C ATOM 932 O ILE A 73 5.953 4.198 -0.246 1.00 0.00 O ATOM 933 CB ILE A 73 7.303 1.199 -1.106 1.00 0.00 C ATOM 934 CG1 ILE A 73 8.650 0.487 -1.259 1.00 0.00 C ATOM 935 CG2 ILE A 73 6.880 1.810 -2.431 1.00 0.00 C ATOM 936 CD1 ILE A 73 8.642 -0.607 -2.308 1.00 0.00 C ATOM 0 H ILE A 73 7.921 0.670 1.236 1.00 0.00 H new ATOM 0 HA ILE A 73 8.169 2.987 -0.257 1.00 0.00 H new ATOM 0 HB ILE A 73 6.547 0.471 -0.812 1.00 0.00 H new ATOM 0 HG12 ILE A 73 9.413 1.222 -1.518 1.00 0.00 H new ATOM 0 HG13 ILE A 73 8.935 0.056 -0.299 1.00 0.00 H new ATOM 0 HG21 ILE A 73 6.830 1.031 -3.191 1.00 0.00 H new ATOM 0 HG22 ILE A 73 5.900 2.274 -2.321 1.00 0.00 H new ATOM 0 HG23 ILE A 73 7.607 2.565 -2.732 1.00 0.00 H new ATOM 0 HD11 ILE A 73 9.629 -1.067 -2.361 1.00 0.00 H new ATOM 0 HD12 ILE A 73 7.903 -1.362 -2.040 1.00 0.00 H new ATOM 0 HD13 ILE A 73 8.388 -0.179 -3.278 1.00 0.00 H new ATOM 948 N ILE A 74 5.047 2.324 0.624 1.00 0.00 N ATOM 949 CA ILE A 74 3.717 2.895 0.793 1.00 0.00 C ATOM 950 C ILE A 74 3.734 4.012 1.841 1.00 0.00 C ATOM 951 O ILE A 74 3.231 5.106 1.599 1.00 0.00 O ATOM 952 CB ILE A 74 2.699 1.808 1.212 1.00 0.00 C ATOM 953 CG1 ILE A 74 2.651 0.694 0.167 1.00 0.00 C ATOM 954 CG2 ILE A 74 1.315 2.410 1.403 1.00 0.00 C ATOM 955 CD1 ILE A 74 1.896 -0.535 0.629 1.00 0.00 C ATOM 0 H ILE A 74 5.128 1.356 0.936 1.00 0.00 H new ATOM 0 HA ILE A 74 3.413 3.313 -0.167 1.00 0.00 H new ATOM 0 HB ILE A 74 3.024 1.385 2.162 1.00 0.00 H new ATOM 0 HG12 ILE A 74 2.184 1.078 -0.740 1.00 0.00 H new ATOM 0 HG13 ILE A 74 3.670 0.408 -0.095 1.00 0.00 H new ATOM 0 HG21 ILE A 74 0.615 1.628 1.697 1.00 0.00 H new ATOM 0 HG22 ILE A 74 1.354 3.173 2.180 1.00 0.00 H new ATOM 0 HG23 ILE A 74 0.982 2.861 0.468 1.00 0.00 H new ATOM 0 HD11 ILE A 74 1.902 -1.285 -0.162 1.00 0.00 H new ATOM 0 HD12 ILE A 74 2.375 -0.943 1.519 1.00 0.00 H new ATOM 0 HD13 ILE A 74 0.867 -0.263 0.863 1.00 0.00 H new ATOM 967 N ASN A 75 4.346 3.729 2.987 1.00 0.00 N ATOM 968 CA ASN A 75 4.381 4.661 4.119 1.00 0.00 C ATOM 969 C ASN A 75 5.052 5.975 3.743 1.00 0.00 C ATOM 970 O ASN A 75 4.557 7.057 4.059 1.00 0.00 O ATOM 971 CB ASN A 75 5.141 4.033 5.288 1.00 0.00 C ATOM 972 CG ASN A 75 5.016 4.832 6.569 1.00 0.00 C ATOM 973 OD1 ASN A 75 4.003 5.486 6.820 1.00 0.00 O ATOM 974 ND2 ASN A 75 6.052 4.787 7.388 1.00 0.00 N ATOM 0 H ASN A 75 4.832 2.849 3.161 1.00 0.00 H new ATOM 0 HA ASN A 75 3.350 4.868 4.406 1.00 0.00 H new ATOM 0 HB2 ASN A 75 4.767 3.023 5.457 1.00 0.00 H new ATOM 0 HB3 ASN A 75 6.195 3.943 5.023 1.00 0.00 H new ATOM 0 HD21 ASN A 75 6.031 5.306 8.266 1.00 0.00 H new ATOM 0 HD22 ASN A 75 6.872 4.233 7.143 1.00 0.00 H new ATOM 981 N ASP A 76 6.194 5.866 3.082 1.00 0.00 N ATOM 982 CA ASP A 76 6.955 7.033 2.644 1.00 0.00 C ATOM 983 C ASP A 76 6.137 7.869 1.667 1.00 0.00 C ATOM 984 O ASP A 76 6.198 9.098 1.681 1.00 0.00 O ATOM 985 CB ASP A 76 8.273 6.587 2.003 1.00 0.00 C ATOM 986 CG ASP A 76 9.076 7.729 1.412 1.00 0.00 C ATOM 987 OD1 ASP A 76 9.477 8.643 2.163 1.00 0.00 O ATOM 988 OD2 ASP A 76 9.340 7.696 0.192 1.00 0.00 O ATOM 0 H ASP A 76 6.620 4.973 2.834 1.00 0.00 H new ATOM 0 HA ASP A 76 7.181 7.652 3.512 1.00 0.00 H new ATOM 0 HB2 ASP A 76 8.878 6.078 2.753 1.00 0.00 H new ATOM 0 HB3 ASP A 76 8.059 5.860 1.219 1.00 0.00 H new ATOM 993 N LEU A 77 5.355 7.192 0.834 1.00 0.00 N ATOM 994 CA LEU A 77 4.449 7.872 -0.083 1.00 0.00 C ATOM 995 C LEU A 77 3.319 8.548 0.690 1.00 0.00 C ATOM 996 O LEU A 77 2.922 9.675 0.384 1.00 0.00 O ATOM 997 CB LEU A 77 3.870 6.870 -1.088 1.00 0.00 C ATOM 998 CG LEU A 77 2.953 7.467 -2.159 1.00 0.00 C ATOM 999 CD1 LEU A 77 3.718 8.459 -3.025 1.00 0.00 C ATOM 1000 CD2 LEU A 77 2.344 6.363 -3.014 1.00 0.00 C ATOM 0 H LEU A 77 5.330 6.174 0.775 1.00 0.00 H new ATOM 0 HA LEU A 77 5.008 8.636 -0.624 1.00 0.00 H new ATOM 0 HB2 LEU A 77 4.696 6.361 -1.584 1.00 0.00 H new ATOM 0 HB3 LEU A 77 3.312 6.112 -0.538 1.00 0.00 H new ATOM 0 HG LEU A 77 2.143 8.002 -1.662 1.00 0.00 H new ATOM 0 HD11 LEU A 77 3.050 8.873 -3.780 1.00 0.00 H new ATOM 0 HD12 LEU A 77 4.104 9.265 -2.401 1.00 0.00 H new ATOM 0 HD13 LEU A 77 4.548 7.950 -3.514 1.00 0.00 H new ATOM 0 HD21 LEU A 77 1.695 6.805 -3.770 1.00 0.00 H new ATOM 0 HD22 LEU A 77 3.140 5.800 -3.502 1.00 0.00 H new ATOM 0 HD23 LEU A 77 1.761 5.693 -2.382 1.00 0.00 H new ATOM 1012 N LEU A 78 2.815 7.850 1.704 1.00 0.00 N ATOM 1013 CA LEU A 78 1.725 8.357 2.529 1.00 0.00 C ATOM 1014 C LEU A 78 2.143 9.604 3.293 1.00 0.00 C ATOM 1015 O LEU A 78 1.326 10.489 3.527 1.00 0.00 O ATOM 1016 CB LEU A 78 1.250 7.293 3.524 1.00 0.00 C ATOM 1017 CG LEU A 78 0.708 6.005 2.902 1.00 0.00 C ATOM 1018 CD1 LEU A 78 0.205 5.063 3.984 1.00 0.00 C ATOM 1019 CD2 LEU A 78 -0.395 6.313 1.904 1.00 0.00 C ATOM 0 H LEU A 78 3.148 6.925 1.975 1.00 0.00 H new ATOM 0 HA LEU A 78 0.907 8.612 1.856 1.00 0.00 H new ATOM 0 HB2 LEU A 78 2.082 7.037 4.180 1.00 0.00 H new ATOM 0 HB3 LEU A 78 0.472 7.728 4.151 1.00 0.00 H new ATOM 0 HG LEU A 78 1.521 5.513 2.368 1.00 0.00 H new ATOM 0 HD11 LEU A 78 -0.177 4.152 3.524 1.00 0.00 H new ATOM 0 HD12 LEU A 78 1.024 4.813 4.658 1.00 0.00 H new ATOM 0 HD13 LEU A 78 -0.593 5.548 4.546 1.00 0.00 H new ATOM 0 HD21 LEU A 78 -0.766 5.383 1.474 1.00 0.00 H new ATOM 0 HD22 LEU A 78 -1.210 6.829 2.411 1.00 0.00 H new ATOM 0 HD23 LEU A 78 -0.001 6.948 1.111 1.00 0.00 H new