USER MOD reduce.3.24.130724 H: found=0, std=0, add=605, rem=0, adj=23 USER MOD reduce.3.24.130724 removed 606 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 81 SER OG : rot 180:sc= -0.0505 USER MOD Set 1.2: A 86 HIS :FLIP no HE2:sc= 0.631 F(o=-2.2!,f=0.58) USER MOD Set 2.1: A 79 THR OG1 : rot -170:sc= -1.42! USER MOD Set 2.2: A 82 GLN : amide:sc= -0.0182 X(o=-1.4,f=-1.4) USER MOD Set 3.1: A 46 SER OG : rot 180:sc= 0 USER MOD Set 3.2: A 49 GLN :FLIP amide:sc= 0.0716 F(o=-1.1,f=0.072) USER MOD Set 4.1: A 48 GLN : amide:sc= 0.937 K(o=3.2,f=-8.5!) USER MOD Set 4.2: A 51 LYS NZ :NH3+ -136:sc= 2.29 (180deg=-0.618) USER MOD Single : A 26 MET CE :methyl -156:sc= -3.74! (180deg=-4.55!) USER MOD Single : A 27 LYS NZ :NH3+ -114:sc= -1.05 (180deg=-4.33!) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.0138) USER MOD Single : A 32 THR OG1 : rot -42:sc= 0.277 USER MOD Single : A 34 LYS NZ :NH3+ 167:sc=-0.00817 (180deg=-0.228) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 ASN : amide:sc= 0 X(o=0,f=-0.26) USER MOD Single : A 45 SER OG : rot -160:sc= -1.82! USER MOD Single : A 55 SER OG : rot 52:sc= 0.488 USER MOD Single : A 56 LYS NZ :NH3+ -154:sc= -0.733 (180deg=-1.92!) USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 SER OG : rot 63:sc= 0.337 USER MOD Single : A 61 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 62 THR OG1 : rot 180:sc= 0 USER MOD Single : A 64 GLN :FLIP amide:sc= -0.481 F(o=-3,f=-0.48) USER MOD Single : A 72 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0309) USER MOD Single : A 75 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00108) USER MOD Single : A 77 GLN : amide:sc= 0 X(o=0,f=-0.45) USER MOD Single : A 83 HIS : no HE2:sc= -2.07 K(o=-2.1,f=-3) USER MOD Single : A 90 THR OG1 : rot 180:sc= 0 USER MOD Single : A 92 HIS : no HD1:sc=-0.00135 X(o=-0.0013,f=0) USER MOD Single : A 96 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0136) USER MOD ----------------------------------------------------------------- ATOM 37 N ILE A 25 -10.406 14.348 3.882 1.00 0.00 N ATOM 38 CA ILE A 25 -9.366 13.346 4.135 1.00 0.00 C ATOM 39 C ILE A 25 -8.708 12.951 2.784 1.00 0.00 C ATOM 40 O ILE A 25 -9.364 13.024 1.732 1.00 0.00 O ATOM 41 CB ILE A 25 -9.995 12.119 4.886 1.00 0.00 C ATOM 42 CG1 ILE A 25 -8.896 11.262 5.566 1.00 0.00 C ATOM 43 CG2 ILE A 25 -10.884 11.259 3.952 1.00 0.00 C ATOM 44 CD1 ILE A 25 -9.408 10.264 6.576 1.00 0.00 C ATOM 0 HA ILE A 25 -8.583 13.748 4.778 1.00 0.00 H new ATOM 0 HB ILE A 25 -10.645 12.515 5.666 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -8.343 10.726 4.794 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -8.189 11.928 6.060 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -11.298 10.422 4.514 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -11.697 11.870 3.559 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -10.283 10.880 3.125 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -8.569 9.711 6.999 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -9.934 10.790 7.373 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -10.091 9.569 6.087 1.00 0.00 H new ATOM 56 N MET A 26 -7.425 12.529 2.795 1.00 0.00 N ATOM 57 CA MET A 26 -6.673 12.322 1.539 1.00 0.00 C ATOM 58 C MET A 26 -7.033 10.957 0.924 1.00 0.00 C ATOM 59 O MET A 26 -6.690 9.898 1.459 1.00 0.00 O ATOM 60 CB MET A 26 -5.143 12.429 1.749 1.00 0.00 C ATOM 61 CG MET A 26 -4.670 13.747 2.377 1.00 0.00 C ATOM 62 SD MET A 26 -2.895 14.023 2.192 1.00 0.00 S ATOM 63 CE MET A 26 -2.209 12.430 2.640 1.00 0.00 C ATOM 0 H MET A 26 -6.896 12.328 3.644 1.00 0.00 H new ATOM 0 HA MET A 26 -6.962 13.117 0.851 1.00 0.00 H new ATOM 0 HB2 MET A 26 -4.819 11.604 2.383 1.00 0.00 H new ATOM 0 HB3 MET A 26 -4.649 12.304 0.786 1.00 0.00 H new ATOM 0 HG2 MET A 26 -5.210 14.575 1.919 1.00 0.00 H new ATOM 0 HG3 MET A 26 -4.923 13.749 3.437 1.00 0.00 H new ATOM 0 HE1 MET A 26 -1.181 12.559 2.980 1.00 0.00 H new ATOM 0 HE2 MET A 26 -2.804 11.990 3.441 1.00 0.00 H new ATOM 0 HE3 MET A 26 -2.224 11.770 1.772 1.00 0.00 H new ATOM 73 N LYS A 27 -7.753 11.030 -0.197 1.00 0.00 N ATOM 74 CA LYS A 27 -8.243 9.880 -0.947 1.00 0.00 C ATOM 75 C LYS A 27 -7.125 9.355 -1.872 1.00 0.00 C ATOM 76 O LYS A 27 -6.960 9.831 -3.000 1.00 0.00 O ATOM 77 CB LYS A 27 -9.507 10.304 -1.761 1.00 0.00 C ATOM 78 CG LYS A 27 -10.565 11.117 -0.963 1.00 0.00 C ATOM 79 CD LYS A 27 -11.130 10.366 0.260 1.00 0.00 C ATOM 80 CE LYS A 27 -11.929 9.108 -0.129 1.00 0.00 C ATOM 81 NZ LYS A 27 -12.425 8.359 1.058 1.00 0.00 N ATOM 0 H LYS A 27 -8.018 11.921 -0.618 1.00 0.00 H new ATOM 0 HA LYS A 27 -8.524 9.074 -0.269 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -9.186 10.897 -2.617 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -9.983 9.407 -2.156 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -10.115 12.052 -0.628 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -11.387 11.379 -1.629 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -10.308 10.080 0.917 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -11.773 11.038 0.828 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -12.775 9.397 -0.752 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -11.299 8.453 -0.731 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -11.955 7.432 1.105 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -12.214 8.898 1.922 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -13.453 8.222 0.978 1.00 0.00 H new ATOM 95 N VAL A 28 -6.330 8.413 -1.351 1.00 0.00 N ATOM 96 CA VAL A 28 -5.178 7.839 -2.062 1.00 0.00 C ATOM 97 C VAL A 28 -5.600 6.557 -2.787 1.00 0.00 C ATOM 98 O VAL A 28 -5.885 5.542 -2.144 1.00 0.00 O ATOM 99 CB VAL A 28 -4.000 7.515 -1.070 1.00 0.00 C ATOM 100 CG1 VAL A 28 -2.767 6.937 -1.808 1.00 0.00 C ATOM 101 CG2 VAL A 28 -3.632 8.756 -0.232 1.00 0.00 C ATOM 0 H VAL A 28 -6.468 8.024 -0.418 1.00 0.00 H new ATOM 0 HA VAL A 28 -4.828 8.575 -2.785 1.00 0.00 H new ATOM 0 HB VAL A 28 -4.348 6.741 -0.386 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -1.977 6.727 -1.087 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -3.047 6.015 -2.318 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -2.408 7.661 -2.539 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -2.816 8.508 0.446 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -3.321 9.563 -0.895 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -4.499 9.075 0.346 1.00 0.00 H new ATOM 111 N THR A 29 -5.637 6.614 -4.122 1.00 0.00 N ATOM 112 CA THR A 29 -5.948 5.456 -4.958 1.00 0.00 C ATOM 113 C THR A 29 -4.670 4.632 -5.196 1.00 0.00 C ATOM 114 O THR A 29 -3.647 5.152 -5.628 1.00 0.00 O ATOM 115 CB THR A 29 -6.579 5.904 -6.316 1.00 0.00 C ATOM 116 OG1 THR A 29 -7.811 6.612 -6.064 1.00 0.00 O ATOM 117 CG2 THR A 29 -6.858 4.712 -7.251 1.00 0.00 C ATOM 0 H THR A 29 -5.452 7.466 -4.651 1.00 0.00 H new ATOM 0 HA THR A 29 -6.679 4.834 -4.442 1.00 0.00 H new ATOM 0 HB THR A 29 -5.859 6.554 -6.814 1.00 0.00 H new ATOM 0 HG1 THR A 29 -8.206 6.895 -6.915 1.00 0.00 H new ATOM 0 HG21 THR A 29 -7.296 5.074 -8.181 1.00 0.00 H new ATOM 0 HG22 THR A 29 -5.924 4.193 -7.467 1.00 0.00 H new ATOM 0 HG23 THR A 29 -7.552 4.024 -6.767 1.00 0.00 H new ATOM 125 N VAL A 30 -4.746 3.351 -4.859 1.00 0.00 N ATOM 126 CA VAL A 30 -3.666 2.380 -5.049 1.00 0.00 C ATOM 127 C VAL A 30 -4.077 1.403 -6.155 1.00 0.00 C ATOM 128 O VAL A 30 -5.085 0.697 -6.024 1.00 0.00 O ATOM 129 CB VAL A 30 -3.378 1.631 -3.699 1.00 0.00 C ATOM 130 CG1 VAL A 30 -2.468 0.402 -3.878 1.00 0.00 C ATOM 131 CG2 VAL A 30 -2.776 2.611 -2.674 1.00 0.00 C ATOM 0 H VAL A 30 -5.580 2.944 -4.435 1.00 0.00 H new ATOM 0 HA VAL A 30 -2.747 2.885 -5.348 1.00 0.00 H new ATOM 0 HB VAL A 30 -4.332 1.255 -3.328 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -2.305 -0.074 -2.911 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -2.943 -0.307 -4.556 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -1.511 0.716 -4.294 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -2.579 2.085 -1.740 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -1.844 3.019 -3.065 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -3.479 3.424 -2.491 1.00 0.00 H new ATOM 141 N LYS A 31 -3.304 1.396 -7.250 1.00 0.00 N ATOM 142 CA LYS A 31 -3.555 0.525 -8.401 1.00 0.00 C ATOM 143 C LYS A 31 -2.650 -0.718 -8.325 1.00 0.00 C ATOM 144 O LYS A 31 -1.483 -0.623 -7.915 1.00 0.00 O ATOM 145 CB LYS A 31 -3.281 1.288 -9.723 1.00 0.00 C ATOM 146 CG LYS A 31 -3.658 0.494 -10.997 1.00 0.00 C ATOM 147 CD LYS A 31 -3.061 1.101 -12.284 1.00 0.00 C ATOM 148 CE LYS A 31 -3.410 0.290 -13.541 1.00 0.00 C ATOM 149 NZ LYS A 31 -4.866 0.284 -13.834 1.00 0.00 N ATOM 0 H LYS A 31 -2.487 1.996 -7.360 1.00 0.00 H new ATOM 0 HA LYS A 31 -4.599 0.214 -8.381 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -3.839 2.224 -9.712 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -2.223 1.547 -9.768 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -3.313 -0.535 -10.893 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -4.744 0.458 -11.088 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -3.426 2.121 -12.402 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -1.977 1.160 -12.184 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -2.873 0.703 -14.395 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -3.065 -0.736 -13.414 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -5.040 -0.234 -14.719 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -5.375 -0.181 -13.055 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -5.204 1.262 -13.933 1.00 0.00 H new ATOM 163 N THR A 32 -3.213 -1.868 -8.708 1.00 0.00 N ATOM 164 CA THR A 32 -2.507 -3.154 -8.819 1.00 0.00 C ATOM 165 C THR A 32 -2.976 -3.868 -10.104 1.00 0.00 C ATOM 166 O THR A 32 -3.964 -3.436 -10.716 1.00 0.00 O ATOM 167 CB THR A 32 -2.824 -4.068 -7.580 1.00 0.00 C ATOM 168 OG1 THR A 32 -4.236 -4.255 -7.469 1.00 0.00 O ATOM 169 CG2 THR A 32 -2.292 -3.498 -6.268 1.00 0.00 C ATOM 0 H THR A 32 -4.200 -1.935 -8.957 1.00 0.00 H new ATOM 0 HA THR A 32 -1.433 -2.969 -8.853 1.00 0.00 H new ATOM 0 HB THR A 32 -2.319 -5.018 -7.752 1.00 0.00 H new ATOM 0 HG1 THR A 32 -4.693 -3.406 -7.645 1.00 0.00 H new ATOM 0 HG21 THR A 32 -2.542 -4.174 -5.450 1.00 0.00 H new ATOM 0 HG22 THR A 32 -1.209 -3.389 -6.331 1.00 0.00 H new ATOM 0 HG23 THR A 32 -2.744 -2.523 -6.085 1.00 0.00 H new ATOM 177 N PRO A 33 -2.292 -4.972 -10.545 1.00 0.00 N ATOM 178 CA PRO A 33 -2.825 -5.851 -11.616 1.00 0.00 C ATOM 179 C PRO A 33 -4.108 -6.609 -11.175 1.00 0.00 C ATOM 180 O PRO A 33 -4.767 -7.251 -11.998 1.00 0.00 O ATOM 181 CB PRO A 33 -1.632 -6.796 -11.921 1.00 0.00 C ATOM 182 CG PRO A 33 -0.835 -6.817 -10.659 1.00 0.00 C ATOM 183 CD PRO A 33 -0.938 -5.418 -10.103 1.00 0.00 C ATOM 0 HA PRO A 33 -3.154 -5.301 -12.498 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -1.976 -7.795 -12.189 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -1.039 -6.428 -12.758 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -1.230 -7.550 -9.956 1.00 0.00 H new ATOM 0 HG3 PRO A 33 0.203 -7.088 -10.853 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -0.846 -5.409 -9.017 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -0.153 -4.771 -10.495 1.00 0.00 H new ATOM 191 N LYS A 34 -4.445 -6.515 -9.869 1.00 0.00 N ATOM 192 CA LYS A 34 -5.724 -6.990 -9.326 1.00 0.00 C ATOM 193 C LYS A 34 -6.829 -5.984 -9.701 1.00 0.00 C ATOM 194 O LYS A 34 -7.728 -6.295 -10.494 1.00 0.00 O ATOM 195 CB LYS A 34 -5.671 -7.159 -7.768 1.00 0.00 C ATOM 196 CG LYS A 34 -4.769 -8.292 -7.235 1.00 0.00 C ATOM 197 CD LYS A 34 -3.253 -8.006 -7.337 1.00 0.00 C ATOM 198 CE LYS A 34 -2.411 -9.162 -6.778 1.00 0.00 C ATOM 199 NZ LYS A 34 -2.669 -10.424 -7.506 1.00 0.00 N ATOM 0 H LYS A 34 -3.831 -6.105 -9.165 1.00 0.00 H new ATOM 0 HA LYS A 34 -5.936 -7.969 -9.755 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -5.333 -6.219 -7.333 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -6.685 -7.330 -7.407 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -5.021 -8.479 -6.191 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -4.991 -9.206 -7.786 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -2.986 -7.834 -8.380 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -3.019 -7.091 -6.793 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -1.353 -8.910 -6.849 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -2.636 -9.299 -5.720 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -1.939 -11.123 -7.259 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -3.605 -10.793 -7.241 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -2.645 -10.245 -8.530 1.00 0.00 H new ATOM 213 N GLU A 35 -6.705 -4.759 -9.150 1.00 0.00 N ATOM 214 CA GLU A 35 -7.742 -3.710 -9.222 1.00 0.00 C ATOM 215 C GLU A 35 -7.213 -2.384 -8.630 1.00 0.00 C ATOM 216 O GLU A 35 -6.053 -2.290 -8.223 1.00 0.00 O ATOM 217 CB GLU A 35 -9.011 -4.170 -8.443 1.00 0.00 C ATOM 218 CG GLU A 35 -8.778 -4.395 -6.926 1.00 0.00 C ATOM 219 CD GLU A 35 -9.949 -5.095 -6.225 1.00 0.00 C ATOM 220 OE1 GLU A 35 -10.994 -4.456 -6.007 1.00 0.00 O ATOM 221 OE2 GLU A 35 -9.839 -6.295 -5.901 1.00 0.00 O ATOM 0 H GLU A 35 -5.873 -4.468 -8.637 1.00 0.00 H new ATOM 0 HA GLU A 35 -8.000 -3.544 -10.268 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -9.794 -3.423 -8.572 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -9.379 -5.096 -8.884 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -7.875 -4.990 -6.789 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -8.601 -3.432 -6.447 1.00 0.00 H new ATOM 228 N LYS A 36 -8.081 -1.364 -8.589 1.00 0.00 N ATOM 229 CA LYS A 36 -7.807 -0.092 -7.894 1.00 0.00 C ATOM 230 C LYS A 36 -8.648 -0.027 -6.604 1.00 0.00 C ATOM 231 O LYS A 36 -9.825 -0.415 -6.602 1.00 0.00 O ATOM 232 CB LYS A 36 -8.118 1.122 -8.819 1.00 0.00 C ATOM 233 CG LYS A 36 -9.581 1.197 -9.325 1.00 0.00 C ATOM 234 CD LYS A 36 -9.850 2.417 -10.237 1.00 0.00 C ATOM 235 CE LYS A 36 -9.634 3.761 -9.520 1.00 0.00 C ATOM 236 NZ LYS A 36 -9.810 4.921 -10.428 1.00 0.00 N ATOM 0 H LYS A 36 -8.997 -1.395 -9.037 1.00 0.00 H new ATOM 0 HA LYS A 36 -6.749 -0.046 -7.635 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -7.888 2.040 -8.279 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -7.452 1.084 -9.681 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -9.816 0.284 -9.872 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -10.253 1.237 -8.468 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -9.195 2.366 -11.106 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -10.874 2.369 -10.607 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -10.335 3.843 -8.690 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -8.631 3.785 -9.094 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -9.654 5.803 -9.899 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -9.124 4.859 -11.207 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -10.775 4.915 -10.815 1.00 0.00 H new ATOM 250 N GLU A 37 -8.026 0.431 -5.509 1.00 0.00 N ATOM 251 CA GLU A 37 -8.700 0.656 -4.221 1.00 0.00 C ATOM 252 C GLU A 37 -8.305 2.036 -3.685 1.00 0.00 C ATOM 253 O GLU A 37 -7.121 2.320 -3.508 1.00 0.00 O ATOM 254 CB GLU A 37 -8.344 -0.464 -3.201 1.00 0.00 C ATOM 255 CG GLU A 37 -8.932 -0.283 -1.776 1.00 0.00 C ATOM 256 CD GLU A 37 -10.477 -0.237 -1.715 1.00 0.00 C ATOM 257 OE1 GLU A 37 -11.067 0.844 -1.951 1.00 0.00 O ATOM 258 OE2 GLU A 37 -11.102 -1.275 -1.419 1.00 0.00 O ATOM 0 H GLU A 37 -7.032 0.658 -5.491 1.00 0.00 H new ATOM 0 HA GLU A 37 -9.779 0.624 -4.369 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -8.691 -1.417 -3.600 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -7.259 -0.527 -3.122 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -8.581 -1.101 -1.147 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -8.538 0.639 -1.349 1.00 0.00 H new ATOM 265 N GLU A 38 -9.311 2.885 -3.429 1.00 0.00 N ATOM 266 CA GLU A 38 -9.109 4.248 -2.942 1.00 0.00 C ATOM 267 C GLU A 38 -9.247 4.242 -1.418 1.00 0.00 C ATOM 268 O GLU A 38 -10.337 4.012 -0.882 1.00 0.00 O ATOM 269 CB GLU A 38 -10.127 5.216 -3.592 1.00 0.00 C ATOM 270 CG GLU A 38 -10.008 6.680 -3.126 1.00 0.00 C ATOM 271 CD GLU A 38 -11.040 7.599 -3.791 1.00 0.00 C ATOM 272 OE1 GLU A 38 -12.161 7.753 -3.253 1.00 0.00 O ATOM 273 OE2 GLU A 38 -10.742 8.164 -4.867 1.00 0.00 O ATOM 0 H GLU A 38 -10.293 2.639 -3.557 1.00 0.00 H new ATOM 0 HA GLU A 38 -8.113 4.598 -3.215 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -10.001 5.182 -4.674 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -11.135 4.861 -3.377 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -10.133 6.724 -2.044 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -9.006 7.047 -3.347 1.00 0.00 H new ATOM 280 N PHE A 39 -8.123 4.447 -0.744 1.00 0.00 N ATOM 281 CA PHE A 39 -8.043 4.564 0.712 1.00 0.00 C ATOM 282 C PHE A 39 -8.232 6.029 1.117 1.00 0.00 C ATOM 283 O PHE A 39 -8.152 6.929 0.280 1.00 0.00 O ATOM 284 CB PHE A 39 -6.673 4.048 1.215 1.00 0.00 C ATOM 285 CG PHE A 39 -6.374 2.610 0.811 1.00 0.00 C ATOM 286 CD1 PHE A 39 -5.823 2.318 -0.437 1.00 0.00 C ATOM 287 CD2 PHE A 39 -6.669 1.552 1.661 1.00 0.00 C ATOM 288 CE1 PHE A 39 -5.571 1.014 -0.813 1.00 0.00 C ATOM 289 CE2 PHE A 39 -6.418 0.249 1.281 1.00 0.00 C ATOM 290 CZ PHE A 39 -5.874 -0.018 0.043 1.00 0.00 C ATOM 0 H PHE A 39 -7.217 4.539 -1.203 1.00 0.00 H new ATOM 0 HA PHE A 39 -8.830 3.960 1.164 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -5.886 4.696 0.828 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -6.643 4.124 2.302 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -5.590 3.123 -1.118 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -7.100 1.751 2.631 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -5.136 0.805 -1.779 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -6.648 -0.563 1.955 1.00 0.00 H new ATOM 0 HZ PHE A 39 -5.686 -1.039 -0.255 1.00 0.00 H new ATOM 300 N ALA A 40 -8.509 6.245 2.392 1.00 0.00 N ATOM 301 CA ALA A 40 -8.625 7.572 2.992 1.00 0.00 C ATOM 302 C ALA A 40 -7.632 7.656 4.147 1.00 0.00 C ATOM 303 O ALA A 40 -7.632 6.775 5.010 1.00 0.00 O ATOM 304 CB ALA A 40 -10.059 7.777 3.473 1.00 0.00 C ATOM 0 H ALA A 40 -8.664 5.488 3.058 1.00 0.00 H new ATOM 0 HA ALA A 40 -8.397 8.356 2.270 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -10.154 8.765 3.922 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -10.742 7.696 2.627 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -10.307 7.016 4.213 1.00 0.00 H new ATOM 310 N VAL A 41 -6.754 8.675 4.142 1.00 0.00 N ATOM 311 CA VAL A 41 -5.707 8.851 5.169 1.00 0.00 C ATOM 312 C VAL A 41 -5.629 10.331 5.617 1.00 0.00 C ATOM 313 O VAL A 41 -5.575 11.223 4.771 1.00 0.00 O ATOM 314 CB VAL A 41 -4.297 8.339 4.679 1.00 0.00 C ATOM 315 CG1 VAL A 41 -4.289 6.801 4.547 1.00 0.00 C ATOM 316 CG2 VAL A 41 -3.858 8.997 3.354 1.00 0.00 C ATOM 0 H VAL A 41 -6.749 9.401 3.426 1.00 0.00 H new ATOM 0 HA VAL A 41 -5.988 8.238 6.026 1.00 0.00 H new ATOM 0 HB VAL A 41 -3.573 8.633 5.439 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -3.307 6.470 4.208 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -4.509 6.352 5.515 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -5.045 6.494 3.824 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -2.882 8.610 3.061 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -4.587 8.769 2.576 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -3.795 10.077 3.487 1.00 0.00 H new ATOM 326 N PRO A 42 -5.678 10.612 6.962 1.00 0.00 N ATOM 327 CA PRO A 42 -5.740 11.994 7.515 1.00 0.00 C ATOM 328 C PRO A 42 -4.374 12.736 7.515 1.00 0.00 C ATOM 329 O PRO A 42 -3.849 13.080 8.581 1.00 0.00 O ATOM 330 CB PRO A 42 -6.276 11.738 8.948 1.00 0.00 C ATOM 331 CG PRO A 42 -5.697 10.412 9.324 1.00 0.00 C ATOM 332 CD PRO A 42 -5.723 9.593 8.056 1.00 0.00 C ATOM 0 HA PRO A 42 -6.362 12.660 6.917 1.00 0.00 H new ATOM 0 HB2 PRO A 42 -5.960 12.521 9.637 1.00 0.00 H new ATOM 0 HB3 PRO A 42 -7.366 11.717 8.968 1.00 0.00 H new ATOM 0 HG2 PRO A 42 -4.680 10.520 9.702 1.00 0.00 H new ATOM 0 HG3 PRO A 42 -6.281 9.936 10.112 1.00 0.00 H new ATOM 0 HD2 PRO A 42 -4.872 8.913 8.003 1.00 0.00 H new ATOM 0 HD3 PRO A 42 -6.623 8.982 7.995 1.00 0.00 H new ATOM 340 N GLU A 43 -3.819 12.963 6.291 1.00 0.00 N ATOM 341 CA GLU A 43 -2.581 13.764 5.999 1.00 0.00 C ATOM 342 C GLU A 43 -1.351 13.438 6.890 1.00 0.00 C ATOM 343 O GLU A 43 -0.364 14.188 6.885 1.00 0.00 O ATOM 344 CB GLU A 43 -2.896 15.301 5.998 1.00 0.00 C ATOM 345 CG GLU A 43 -3.274 15.919 7.360 1.00 0.00 C ATOM 346 CD GLU A 43 -3.536 17.424 7.287 1.00 0.00 C ATOM 347 OE1 GLU A 43 -4.636 17.828 6.863 1.00 0.00 O ATOM 348 OE2 GLU A 43 -2.641 18.216 7.635 1.00 0.00 O ATOM 0 H GLU A 43 -4.234 12.580 5.442 1.00 0.00 H new ATOM 0 HA GLU A 43 -2.278 13.455 4.999 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -2.024 15.829 5.612 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -3.714 15.483 5.300 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -4.164 15.420 7.744 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -2.471 15.731 8.073 1.00 0.00 H new ATOM 355 N ASN A 44 -1.382 12.291 7.589 1.00 0.00 N ATOM 356 CA ASN A 44 -0.366 11.941 8.608 1.00 0.00 C ATOM 357 C ASN A 44 -0.019 10.439 8.571 1.00 0.00 C ATOM 358 O ASN A 44 1.050 10.044 9.044 1.00 0.00 O ATOM 359 CB ASN A 44 -0.905 12.347 10.012 1.00 0.00 C ATOM 360 CG ASN A 44 0.109 12.224 11.155 1.00 0.00 C ATOM 361 OD1 ASN A 44 1.311 12.400 10.966 1.00 0.00 O ATOM 362 ND2 ASN A 44 -0.370 11.938 12.356 1.00 0.00 N ATOM 0 H ASN A 44 -2.105 11.582 7.468 1.00 0.00 H new ATOM 0 HA ASN A 44 0.554 12.485 8.392 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -1.255 13.378 9.966 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -1.770 11.727 10.246 1.00 0.00 H new ATOM 0 HD21 ASN A 44 0.263 11.859 13.152 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -1.372 11.797 12.485 1.00 0.00 H new ATOM 369 N SER A 45 -0.923 9.608 8.010 1.00 0.00 N ATOM 370 CA SER A 45 -0.717 8.155 7.928 1.00 0.00 C ATOM 371 C SER A 45 0.554 7.820 7.126 1.00 0.00 C ATOM 372 O SER A 45 0.668 8.152 5.932 1.00 0.00 O ATOM 373 CB SER A 45 -1.933 7.466 7.295 1.00 0.00 C ATOM 374 OG SER A 45 -3.124 7.742 8.015 1.00 0.00 O ATOM 0 H SER A 45 -1.805 9.925 7.607 1.00 0.00 H new ATOM 0 HA SER A 45 -0.593 7.782 8.945 1.00 0.00 H new ATOM 0 HB2 SER A 45 -2.045 7.800 6.264 1.00 0.00 H new ATOM 0 HB3 SER A 45 -1.767 6.389 7.265 1.00 0.00 H new ATOM 0 HG SER A 45 -3.800 7.066 7.800 1.00 0.00 H new ATOM 380 N SER A 46 1.512 7.205 7.824 1.00 0.00 N ATOM 381 CA SER A 46 2.773 6.752 7.244 1.00 0.00 C ATOM 382 C SER A 46 2.550 5.532 6.344 1.00 0.00 C ATOM 383 O SER A 46 1.520 4.863 6.454 1.00 0.00 O ATOM 384 CB SER A 46 3.762 6.426 8.378 1.00 0.00 C ATOM 385 OG SER A 46 3.838 7.501 9.307 1.00 0.00 O ATOM 0 H SER A 46 1.430 7.006 8.821 1.00 0.00 H new ATOM 0 HA SER A 46 3.190 7.545 6.623 1.00 0.00 H new ATOM 0 HB2 SER A 46 3.447 5.517 8.891 1.00 0.00 H new ATOM 0 HB3 SER A 46 4.749 6.230 7.960 1.00 0.00 H new ATOM 0 HG SER A 46 4.470 7.273 10.020 1.00 0.00 H new ATOM 391 N VAL A 47 3.536 5.250 5.475 1.00 0.00 N ATOM 392 CA VAL A 47 3.519 4.079 4.575 1.00 0.00 C ATOM 393 C VAL A 47 3.439 2.766 5.395 1.00 0.00 C ATOM 394 O VAL A 47 2.830 1.785 4.956 1.00 0.00 O ATOM 395 CB VAL A 47 4.784 4.096 3.642 1.00 0.00 C ATOM 396 CG1 VAL A 47 4.862 2.850 2.729 1.00 0.00 C ATOM 397 CG2 VAL A 47 4.820 5.401 2.810 1.00 0.00 C ATOM 0 H VAL A 47 4.370 5.828 5.375 1.00 0.00 H new ATOM 0 HA VAL A 47 2.632 4.129 3.943 1.00 0.00 H new ATOM 0 HB VAL A 47 5.664 4.064 4.285 1.00 0.00 H new ATOM 0 HG11 VAL A 47 5.754 2.911 2.105 1.00 0.00 H new ATOM 0 HG12 VAL A 47 4.910 1.951 3.344 1.00 0.00 H new ATOM 0 HG13 VAL A 47 3.977 2.808 2.094 1.00 0.00 H new ATOM 0 HG21 VAL A 47 5.701 5.399 2.168 1.00 0.00 H new ATOM 0 HG22 VAL A 47 3.923 5.465 2.194 1.00 0.00 H new ATOM 0 HG23 VAL A 47 4.861 6.259 3.481 1.00 0.00 H new ATOM 407 N GLN A 48 4.041 2.804 6.604 1.00 0.00 N ATOM 408 CA GLN A 48 3.897 1.757 7.640 1.00 0.00 C ATOM 409 C GLN A 48 2.415 1.454 7.921 1.00 0.00 C ATOM 410 O GLN A 48 1.975 0.325 7.809 1.00 0.00 O ATOM 411 CB GLN A 48 4.582 2.220 8.959 1.00 0.00 C ATOM 412 CG GLN A 48 4.542 1.205 10.138 1.00 0.00 C ATOM 413 CD GLN A 48 5.464 -0.015 9.974 1.00 0.00 C ATOM 414 OE1 GLN A 48 5.742 -0.465 8.871 1.00 0.00 O ATOM 415 NE2 GLN A 48 5.945 -0.562 11.079 1.00 0.00 N ATOM 0 H GLN A 48 4.648 3.572 6.891 1.00 0.00 H new ATOM 0 HA GLN A 48 4.375 0.850 7.270 1.00 0.00 H new ATOM 0 HB2 GLN A 48 5.624 2.454 8.742 1.00 0.00 H new ATOM 0 HB3 GLN A 48 4.109 3.146 9.286 1.00 0.00 H new ATOM 0 HG2 GLN A 48 4.813 1.726 11.056 1.00 0.00 H new ATOM 0 HG3 GLN A 48 3.518 0.854 10.261 1.00 0.00 H new ATOM 0 HE21 GLN A 48 5.701 -0.172 11.989 1.00 0.00 H new ATOM 0 HE22 GLN A 48 6.560 -1.374 11.020 1.00 0.00 H new ATOM 424 N GLN A 49 1.656 2.492 8.244 1.00 0.00 N ATOM 425 CA GLN A 49 0.248 2.371 8.652 1.00 0.00 C ATOM 426 C GLN A 49 -0.667 2.132 7.435 1.00 0.00 C ATOM 427 O GLN A 49 -1.716 1.491 7.541 1.00 0.00 O ATOM 428 CB GLN A 49 -0.152 3.663 9.413 1.00 0.00 C ATOM 429 CG GLN A 49 0.726 3.940 10.657 1.00 0.00 C ATOM 430 CD GLN A 49 0.447 5.288 11.326 1.00 0.00 C ATOM 431 OE1 GLN A 49 1.192 6.325 10.952 1.00 0.00 O flip ATOM 432 NE2 GLN A 49 -0.415 5.393 12.193 1.00 0.00 N flip ATOM 0 H GLN A 49 1.996 3.454 8.233 1.00 0.00 H new ATOM 0 HA GLN A 49 0.128 1.508 9.307 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -0.084 4.512 8.733 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -1.194 3.585 9.723 1.00 0.00 H new ATOM 0 HG2 GLN A 49 0.568 3.145 11.385 1.00 0.00 H new ATOM 0 HG3 GLN A 49 1.775 3.901 10.365 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -0.972 4.581 12.460 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -0.575 6.292 12.647 1.00 0.00 H new ATOM 441 N PHE A 50 -0.214 2.610 6.271 1.00 0.00 N ATOM 442 CA PHE A 50 -1.006 2.629 5.040 1.00 0.00 C ATOM 443 C PHE A 50 -1.078 1.241 4.382 1.00 0.00 C ATOM 444 O PHE A 50 -2.162 0.797 3.989 1.00 0.00 O ATOM 445 CB PHE A 50 -0.416 3.669 4.066 1.00 0.00 C ATOM 446 CG PHE A 50 -1.215 3.833 2.783 1.00 0.00 C ATOM 447 CD1 PHE A 50 -2.488 4.395 2.807 1.00 0.00 C ATOM 448 CD2 PHE A 50 -0.702 3.434 1.558 1.00 0.00 C ATOM 449 CE1 PHE A 50 -3.217 4.547 1.651 1.00 0.00 C ATOM 450 CE2 PHE A 50 -1.432 3.584 0.402 1.00 0.00 C ATOM 451 CZ PHE A 50 -2.686 4.146 0.452 1.00 0.00 C ATOM 0 H PHE A 50 0.722 2.998 6.158 1.00 0.00 H new ATOM 0 HA PHE A 50 -2.028 2.910 5.295 1.00 0.00 H new ATOM 0 HB2 PHE A 50 -0.356 4.633 4.571 1.00 0.00 H new ATOM 0 HB3 PHE A 50 0.604 3.378 3.813 1.00 0.00 H new ATOM 0 HD1 PHE A 50 -2.910 4.717 3.748 1.00 0.00 H new ATOM 0 HD2 PHE A 50 0.285 2.999 1.511 1.00 0.00 H new ATOM 0 HE1 PHE A 50 -4.205 4.981 1.687 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -1.021 3.261 -0.543 1.00 0.00 H new ATOM 0 HZ PHE A 50 -3.255 4.272 -0.457 1.00 0.00 H new ATOM 461 N LYS A 51 0.076 0.554 4.256 1.00 0.00 N ATOM 462 CA LYS A 51 0.131 -0.762 3.582 1.00 0.00 C ATOM 463 C LYS A 51 -0.540 -1.855 4.451 1.00 0.00 C ATOM 464 O LYS A 51 -0.879 -2.926 3.965 1.00 0.00 O ATOM 465 CB LYS A 51 1.591 -1.114 3.109 1.00 0.00 C ATOM 466 CG LYS A 51 2.479 -1.994 4.030 1.00 0.00 C ATOM 467 CD LYS A 51 2.669 -1.446 5.461 1.00 0.00 C ATOM 468 CE LYS A 51 3.855 -2.088 6.211 1.00 0.00 C ATOM 469 NZ LYS A 51 3.772 -1.892 7.682 1.00 0.00 N ATOM 0 H LYS A 51 0.975 0.884 4.608 1.00 0.00 H new ATOM 0 HA LYS A 51 -0.455 -0.711 2.664 1.00 0.00 H new ATOM 0 HB2 LYS A 51 1.514 -1.616 2.145 1.00 0.00 H new ATOM 0 HB3 LYS A 51 2.119 -0.176 2.938 1.00 0.00 H new ATOM 0 HG2 LYS A 51 2.039 -2.989 4.093 1.00 0.00 H new ATOM 0 HG3 LYS A 51 3.459 -2.107 3.566 1.00 0.00 H new ATOM 0 HD2 LYS A 51 2.821 -0.368 5.412 1.00 0.00 H new ATOM 0 HD3 LYS A 51 1.755 -1.614 6.031 1.00 0.00 H new ATOM 0 HE2 LYS A 51 3.885 -3.155 5.991 1.00 0.00 H new ATOM 0 HE3 LYS A 51 4.788 -1.661 5.843 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 4.707 -1.622 8.049 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 3.086 -1.140 7.894 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 3.466 -2.777 8.133 1.00 0.00 H new ATOM 483 N GLU A 52 -0.723 -1.554 5.751 1.00 0.00 N ATOM 484 CA GLU A 52 -1.487 -2.404 6.688 1.00 0.00 C ATOM 485 C GLU A 52 -3.004 -2.318 6.434 1.00 0.00 C ATOM 486 O GLU A 52 -3.741 -3.294 6.656 1.00 0.00 O ATOM 487 CB GLU A 52 -1.109 -2.025 8.135 1.00 0.00 C ATOM 488 CG GLU A 52 0.360 -2.352 8.439 1.00 0.00 C ATOM 489 CD GLU A 52 0.819 -2.027 9.863 1.00 0.00 C ATOM 490 OE1 GLU A 52 0.110 -2.390 10.827 1.00 0.00 O ATOM 491 OE2 GLU A 52 1.895 -1.417 10.029 1.00 0.00 O ATOM 0 H GLU A 52 -0.344 -0.712 6.184 1.00 0.00 H new ATOM 0 HA GLU A 52 -1.222 -3.448 6.522 1.00 0.00 H new ATOM 0 HB2 GLU A 52 -1.285 -0.961 8.291 1.00 0.00 H new ATOM 0 HB3 GLU A 52 -1.753 -2.560 8.832 1.00 0.00 H new ATOM 0 HG2 GLU A 52 0.525 -3.414 8.255 1.00 0.00 H new ATOM 0 HG3 GLU A 52 0.990 -1.805 7.738 1.00 0.00 H new ATOM 498 N GLU A 53 -3.455 -1.142 5.962 1.00 0.00 N ATOM 499 CA GLU A 53 -4.825 -0.957 5.444 1.00 0.00 C ATOM 500 C GLU A 53 -4.989 -1.705 4.111 1.00 0.00 C ATOM 501 O GLU A 53 -6.014 -2.336 3.871 1.00 0.00 O ATOM 502 CB GLU A 53 -5.146 0.554 5.265 1.00 0.00 C ATOM 503 CG GLU A 53 -5.065 1.378 6.563 1.00 0.00 C ATOM 504 CD GLU A 53 -6.079 0.924 7.630 1.00 0.00 C ATOM 505 OE1 GLU A 53 -7.216 1.444 7.642 1.00 0.00 O ATOM 506 OE2 GLU A 53 -5.751 0.043 8.453 1.00 0.00 O ATOM 0 H GLU A 53 -2.885 -0.297 5.928 1.00 0.00 H new ATOM 0 HA GLU A 53 -5.529 -1.369 6.167 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -4.454 0.977 4.537 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -6.148 0.653 4.847 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -4.058 1.303 6.972 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -5.237 2.429 6.331 1.00 0.00 H new ATOM 513 N ILE A 54 -3.956 -1.625 3.254 1.00 0.00 N ATOM 514 CA ILE A 54 -3.902 -2.376 1.984 1.00 0.00 C ATOM 515 C ILE A 54 -3.998 -3.903 2.241 1.00 0.00 C ATOM 516 O ILE A 54 -4.691 -4.623 1.509 1.00 0.00 O ATOM 517 CB ILE A 54 -2.582 -2.055 1.187 1.00 0.00 C ATOM 518 CG1 ILE A 54 -2.477 -0.534 0.830 1.00 0.00 C ATOM 519 CG2 ILE A 54 -2.469 -2.923 -0.079 1.00 0.00 C ATOM 520 CD1 ILE A 54 -1.200 -0.134 0.097 1.00 0.00 C ATOM 0 H ILE A 54 -3.137 -1.040 3.420 1.00 0.00 H new ATOM 0 HA ILE A 54 -4.756 -2.062 1.384 1.00 0.00 H new ATOM 0 HB ILE A 54 -1.745 -2.299 1.841 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -3.333 -0.260 0.214 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -2.548 0.046 1.750 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -1.548 -2.678 -0.607 1.00 0.00 H new ATOM 0 HG22 ILE A 54 -2.457 -3.976 0.202 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -3.322 -2.731 -0.729 1.00 0.00 H new ATOM 0 HD11 ILE A 54 -1.218 0.937 -0.107 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -0.335 -0.371 0.717 1.00 0.00 H new ATOM 0 HD13 ILE A 54 -1.133 -0.682 -0.843 1.00 0.00 H new ATOM 532 N SER A 55 -3.319 -4.358 3.312 1.00 0.00 N ATOM 533 CA SER A 55 -3.202 -5.784 3.676 1.00 0.00 C ATOM 534 C SER A 55 -4.571 -6.463 3.865 1.00 0.00 C ATOM 535 O SER A 55 -4.748 -7.617 3.464 1.00 0.00 O ATOM 536 CB SER A 55 -2.338 -5.931 4.955 1.00 0.00 C ATOM 537 OG SER A 55 -2.188 -7.287 5.358 1.00 0.00 O ATOM 0 H SER A 55 -2.830 -3.738 3.957 1.00 0.00 H new ATOM 0 HA SER A 55 -2.715 -6.294 2.845 1.00 0.00 H new ATOM 0 HB2 SER A 55 -1.354 -5.497 4.777 1.00 0.00 H new ATOM 0 HB3 SER A 55 -2.795 -5.363 5.765 1.00 0.00 H new ATOM 0 HG SER A 55 -1.872 -7.821 4.599 1.00 0.00 H new ATOM 543 N LYS A 56 -5.540 -5.740 4.458 1.00 0.00 N ATOM 544 CA LYS A 56 -6.869 -6.308 4.764 1.00 0.00 C ATOM 545 C LYS A 56 -7.802 -6.294 3.529 1.00 0.00 C ATOM 546 O LYS A 56 -8.685 -7.149 3.416 1.00 0.00 O ATOM 547 CB LYS A 56 -7.514 -5.576 5.973 1.00 0.00 C ATOM 548 CG LYS A 56 -7.904 -4.108 5.730 1.00 0.00 C ATOM 549 CD LYS A 56 -8.544 -3.413 6.965 1.00 0.00 C ATOM 550 CE LYS A 56 -7.523 -2.915 8.012 1.00 0.00 C ATOM 551 NZ LYS A 56 -6.738 -4.007 8.640 1.00 0.00 N ATOM 0 H LYS A 56 -5.429 -4.764 4.734 1.00 0.00 H new ATOM 0 HA LYS A 56 -6.726 -7.353 5.038 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -8.406 -6.125 6.274 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -6.818 -5.614 6.811 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -7.016 -3.551 5.432 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -8.604 -4.062 4.896 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -9.139 -2.566 6.623 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -9.229 -4.111 7.446 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -6.838 -2.214 7.535 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -8.052 -2.365 8.790 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -6.420 -3.707 9.584 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -7.333 -4.856 8.728 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -5.911 -4.224 8.049 1.00 0.00 H new ATOM 565 N ARG A 57 -7.601 -5.323 2.607 1.00 0.00 N ATOM 566 CA ARG A 57 -8.391 -5.247 1.351 1.00 0.00 C ATOM 567 C ARG A 57 -7.929 -6.331 0.368 1.00 0.00 C ATOM 568 O ARG A 57 -8.712 -7.189 -0.043 1.00 0.00 O ATOM 569 CB ARG A 57 -8.307 -3.834 0.678 1.00 0.00 C ATOM 570 CG ARG A 57 -9.259 -2.771 1.270 1.00 0.00 C ATOM 571 CD ARG A 57 -8.830 -2.262 2.654 1.00 0.00 C ATOM 572 NE ARG A 57 -9.817 -1.360 3.273 1.00 0.00 N ATOM 573 CZ ARG A 57 -10.151 -0.130 2.840 1.00 0.00 C ATOM 574 NH1 ARG A 57 -9.621 0.389 1.737 1.00 0.00 N ATOM 575 NH2 ARG A 57 -11.043 0.572 3.519 1.00 0.00 N ATOM 0 H ARG A 57 -6.904 -4.585 2.706 1.00 0.00 H new ATOM 0 HA ARG A 57 -9.435 -5.417 1.615 1.00 0.00 H new ATOM 0 HB2 ARG A 57 -7.283 -3.469 0.761 1.00 0.00 H new ATOM 0 HB3 ARG A 57 -8.522 -3.941 -0.385 1.00 0.00 H new ATOM 0 HG2 ARG A 57 -9.318 -1.926 0.584 1.00 0.00 H new ATOM 0 HG3 ARG A 57 -10.261 -3.193 1.342 1.00 0.00 H new ATOM 0 HD2 ARG A 57 -8.664 -3.115 3.312 1.00 0.00 H new ATOM 0 HD3 ARG A 57 -7.878 -1.740 2.563 1.00 0.00 H new ATOM 0 HE ARG A 57 -10.292 -1.700 4.109 1.00 0.00 H new ATOM 0 HH11 ARG A 57 -8.943 -0.147 1.196 1.00 0.00 H new ATOM 0 HH12 ARG A 57 -9.892 1.324 1.432 1.00 0.00 H new ATOM 0 HH21 ARG A 57 -11.468 0.180 4.359 1.00 0.00 H new ATOM 0 HH22 ARG A 57 -11.306 1.505 3.202 1.00 0.00 H new ATOM 589 N PHE A 58 -6.634 -6.295 0.033 1.00 0.00 N ATOM 590 CA PHE A 58 -6.026 -7.188 -0.967 1.00 0.00 C ATOM 591 C PHE A 58 -5.682 -8.568 -0.383 1.00 0.00 C ATOM 592 O PHE A 58 -5.238 -9.436 -1.132 1.00 0.00 O ATOM 593 CB PHE A 58 -4.771 -6.515 -1.587 1.00 0.00 C ATOM 594 CG PHE A 58 -5.103 -5.302 -2.464 1.00 0.00 C ATOM 595 CD1 PHE A 58 -5.254 -4.029 -1.910 1.00 0.00 C ATOM 596 CD2 PHE A 58 -5.291 -5.443 -3.840 1.00 0.00 C ATOM 597 CE1 PHE A 58 -5.566 -2.938 -2.700 1.00 0.00 C ATOM 598 CE2 PHE A 58 -5.602 -4.351 -4.629 1.00 0.00 C ATOM 599 CZ PHE A 58 -5.745 -3.101 -4.061 1.00 0.00 C ATOM 0 H PHE A 58 -5.971 -5.641 0.450 1.00 0.00 H new ATOM 0 HA PHE A 58 -6.762 -7.357 -1.753 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -4.102 -6.203 -0.785 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -4.231 -7.250 -2.185 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -5.125 -3.894 -0.846 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -5.192 -6.418 -4.294 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -5.670 -1.960 -2.254 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -5.734 -4.476 -5.694 1.00 0.00 H new ATOM 0 HZ PHE A 58 -5.996 -2.252 -4.679 1.00 0.00 H new ATOM 609 N LYS A 59 -5.862 -8.755 0.952 1.00 0.00 N ATOM 610 CA LYS A 59 -5.647 -10.060 1.646 1.00 0.00 C ATOM 611 C LYS A 59 -4.206 -10.582 1.455 1.00 0.00 C ATOM 612 O LYS A 59 -3.958 -11.790 1.467 1.00 0.00 O ATOM 613 CB LYS A 59 -6.709 -11.106 1.187 1.00 0.00 C ATOM 614 CG LYS A 59 -8.166 -10.746 1.554 1.00 0.00 C ATOM 615 CD LYS A 59 -8.381 -10.625 3.081 1.00 0.00 C ATOM 616 CE LYS A 59 -9.831 -10.279 3.450 1.00 0.00 C ATOM 617 NZ LYS A 59 -10.009 -10.117 4.915 1.00 0.00 N ATOM 0 H LYS A 59 -6.160 -8.008 1.579 1.00 0.00 H new ATOM 0 HA LYS A 59 -5.778 -9.897 2.716 1.00 0.00 H new ATOM 0 HB2 LYS A 59 -6.639 -11.225 0.106 1.00 0.00 H new ATOM 0 HB3 LYS A 59 -6.464 -12.071 1.630 1.00 0.00 H new ATOM 0 HG2 LYS A 59 -8.435 -9.804 1.077 1.00 0.00 H new ATOM 0 HG3 LYS A 59 -8.836 -11.508 1.155 1.00 0.00 H new ATOM 0 HD2 LYS A 59 -8.103 -11.565 3.558 1.00 0.00 H new ATOM 0 HD3 LYS A 59 -7.716 -9.857 3.478 1.00 0.00 H new ATOM 0 HE2 LYS A 59 -10.124 -9.358 2.945 1.00 0.00 H new ATOM 0 HE3 LYS A 59 -10.494 -11.065 3.089 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 -11.002 -9.884 5.120 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 -9.755 -11.003 5.396 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 -9.396 -9.350 5.256 1.00 0.00 H new ATOM 631 N SER A 60 -3.258 -9.646 1.359 1.00 0.00 N ATOM 632 CA SER A 60 -1.844 -9.936 1.095 1.00 0.00 C ATOM 633 C SER A 60 -0.972 -9.370 2.232 1.00 0.00 C ATOM 634 O SER A 60 -1.255 -8.283 2.738 1.00 0.00 O ATOM 635 CB SER A 60 -1.451 -9.323 -0.263 1.00 0.00 C ATOM 636 OG SER A 60 -2.218 -9.877 -1.323 1.00 0.00 O ATOM 0 H SER A 60 -3.453 -8.650 1.464 1.00 0.00 H new ATOM 0 HA SER A 60 -1.684 -11.013 1.054 1.00 0.00 H new ATOM 0 HB2 SER A 60 -1.597 -8.243 -0.232 1.00 0.00 H new ATOM 0 HB3 SER A 60 -0.391 -9.497 -0.449 1.00 0.00 H new ATOM 0 HG SER A 60 -3.164 -9.659 -1.190 1.00 0.00 H new ATOM 642 N HIS A 61 0.077 -10.129 2.628 1.00 0.00 N ATOM 643 CA HIS A 61 1.014 -9.734 3.705 1.00 0.00 C ATOM 644 C HIS A 61 1.683 -8.377 3.407 1.00 0.00 C ATOM 645 O HIS A 61 1.976 -8.076 2.249 1.00 0.00 O ATOM 646 CB HIS A 61 2.112 -10.806 3.903 1.00 0.00 C ATOM 647 CG HIS A 61 1.638 -12.122 4.448 1.00 0.00 C ATOM 648 ND1 HIS A 61 1.424 -12.335 5.791 1.00 0.00 N ATOM 649 CD2 HIS A 61 1.373 -13.300 3.837 1.00 0.00 C ATOM 650 CE1 HIS A 61 1.051 -13.581 5.983 1.00 0.00 C ATOM 651 NE2 HIS A 61 1.011 -14.189 4.816 1.00 0.00 N ATOM 0 H HIS A 61 0.297 -11.033 2.209 1.00 0.00 H new ATOM 0 HA HIS A 61 0.425 -9.642 4.618 1.00 0.00 H new ATOM 0 HB2 HIS A 61 2.599 -10.984 2.944 1.00 0.00 H new ATOM 0 HB3 HIS A 61 2.870 -10.405 4.576 1.00 0.00 H new ATOM 0 HD2 HIS A 61 1.435 -13.502 2.778 1.00 0.00 H new ATOM 0 HE1 HIS A 61 0.817 -14.030 6.937 1.00 0.00 H new ATOM 0 HE2 HIS A 61 0.752 -15.164 4.665 1.00 0.00 H new ATOM 660 N THR A 62 1.947 -7.602 4.470 1.00 0.00 N ATOM 661 CA THR A 62 2.472 -6.232 4.377 1.00 0.00 C ATOM 662 C THR A 62 3.900 -6.177 3.790 1.00 0.00 C ATOM 663 O THR A 62 4.264 -5.201 3.126 1.00 0.00 O ATOM 664 CB THR A 62 2.449 -5.553 5.777 1.00 0.00 C ATOM 665 OG1 THR A 62 3.162 -6.359 6.729 1.00 0.00 O ATOM 666 CG2 THR A 62 1.016 -5.320 6.279 1.00 0.00 C ATOM 0 H THR A 62 1.800 -7.913 5.430 1.00 0.00 H new ATOM 0 HA THR A 62 1.821 -5.690 3.690 1.00 0.00 H new ATOM 0 HB THR A 62 2.933 -4.582 5.674 1.00 0.00 H new ATOM 0 HG1 THR A 62 3.143 -5.923 7.606 1.00 0.00 H new ATOM 0 HG21 THR A 62 1.047 -4.844 7.259 1.00 0.00 H new ATOM 0 HG22 THR A 62 0.486 -4.675 5.579 1.00 0.00 H new ATOM 0 HG23 THR A 62 0.497 -6.276 6.356 1.00 0.00 H new ATOM 674 N ASP A 63 4.697 -7.231 4.049 1.00 0.00 N ATOM 675 CA ASP A 63 6.077 -7.355 3.521 1.00 0.00 C ATOM 676 C ASP A 63 6.089 -7.587 1.995 1.00 0.00 C ATOM 677 O ASP A 63 7.098 -7.326 1.331 1.00 0.00 O ATOM 678 CB ASP A 63 6.833 -8.492 4.251 1.00 0.00 C ATOM 679 CG ASP A 63 6.178 -9.876 4.077 1.00 0.00 C ATOM 680 OD1 ASP A 63 5.193 -10.166 4.787 1.00 0.00 O ATOM 681 OD2 ASP A 63 6.632 -10.670 3.221 1.00 0.00 O ATOM 0 H ASP A 63 4.408 -8.020 4.627 1.00 0.00 H new ATOM 0 HA ASP A 63 6.589 -6.412 3.711 1.00 0.00 H new ATOM 0 HB2 ASP A 63 7.857 -8.534 3.879 1.00 0.00 H new ATOM 0 HB3 ASP A 63 6.889 -8.256 5.314 1.00 0.00 H new ATOM 686 N GLN A 64 4.970 -8.097 1.457 1.00 0.00 N ATOM 687 CA GLN A 64 4.789 -8.299 0.003 1.00 0.00 C ATOM 688 C GLN A 64 4.496 -6.949 -0.677 1.00 0.00 C ATOM 689 O GLN A 64 4.934 -6.687 -1.801 1.00 0.00 O ATOM 690 CB GLN A 64 3.621 -9.290 -0.268 1.00 0.00 C ATOM 691 CG GLN A 64 3.745 -10.648 0.456 1.00 0.00 C ATOM 692 CD GLN A 64 2.535 -11.582 0.263 1.00 0.00 C ATOM 693 OE1 GLN A 64 1.340 -11.019 0.127 1.00 0.00 O flip ATOM 694 NE2 GLN A 64 2.665 -12.805 0.263 1.00 0.00 N flip ATOM 0 H GLN A 64 4.164 -8.382 2.013 1.00 0.00 H new ATOM 0 HA GLN A 64 5.706 -8.721 -0.408 1.00 0.00 H new ATOM 0 HB2 GLN A 64 2.685 -8.818 0.032 1.00 0.00 H new ATOM 0 HB3 GLN A 64 3.557 -9.470 -1.341 1.00 0.00 H new ATOM 0 HG2 GLN A 64 4.641 -11.156 0.100 1.00 0.00 H new ATOM 0 HG3 GLN A 64 3.883 -10.467 1.522 1.00 0.00 H new ATOM 0 HE21 GLN A 64 3.591 -13.219 0.369 1.00 0.00 H new ATOM 0 HE22 GLN A 64 1.847 -13.405 0.157 1.00 0.00 H new ATOM 703 N LEU A 65 3.763 -6.098 0.053 1.00 0.00 N ATOM 704 CA LEU A 65 3.210 -4.839 -0.461 1.00 0.00 C ATOM 705 C LEU A 65 4.306 -3.763 -0.573 1.00 0.00 C ATOM 706 O LEU A 65 4.705 -3.175 0.438 1.00 0.00 O ATOM 707 CB LEU A 65 2.066 -4.367 0.482 1.00 0.00 C ATOM 708 CG LEU A 65 0.932 -5.412 0.724 1.00 0.00 C ATOM 709 CD1 LEU A 65 -0.015 -4.972 1.846 1.00 0.00 C ATOM 710 CD2 LEU A 65 0.152 -5.715 -0.564 1.00 0.00 C ATOM 0 H LEU A 65 3.534 -6.268 1.032 1.00 0.00 H new ATOM 0 HA LEU A 65 2.810 -5.003 -1.462 1.00 0.00 H new ATOM 0 HB2 LEU A 65 2.499 -4.095 1.445 1.00 0.00 H new ATOM 0 HB3 LEU A 65 1.622 -3.463 0.065 1.00 0.00 H new ATOM 0 HG LEU A 65 1.417 -6.335 1.042 1.00 0.00 H new ATOM 0 HD11 LEU A 65 -0.790 -5.726 1.984 1.00 0.00 H new ATOM 0 HD12 LEU A 65 0.548 -4.856 2.772 1.00 0.00 H new ATOM 0 HD13 LEU A 65 -0.477 -4.021 1.580 1.00 0.00 H new ATOM 0 HD21 LEU A 65 -0.628 -6.447 -0.353 1.00 0.00 H new ATOM 0 HD22 LEU A 65 -0.302 -4.798 -0.939 1.00 0.00 H new ATOM 0 HD23 LEU A 65 0.832 -6.116 -1.315 1.00 0.00 H new ATOM 722 N VAL A 66 4.829 -3.550 -1.799 1.00 0.00 N ATOM 723 CA VAL A 66 5.804 -2.474 -2.079 1.00 0.00 C ATOM 724 C VAL A 66 5.137 -1.367 -2.944 1.00 0.00 C ATOM 725 O VAL A 66 4.637 -1.619 -4.048 1.00 0.00 O ATOM 726 CB VAL A 66 7.140 -3.024 -2.740 1.00 0.00 C ATOM 727 CG1 VAL A 66 7.816 -4.076 -1.819 1.00 0.00 C ATOM 728 CG2 VAL A 66 6.924 -3.614 -4.156 1.00 0.00 C ATOM 0 H VAL A 66 4.590 -4.113 -2.616 1.00 0.00 H new ATOM 0 HA VAL A 66 6.104 -2.034 -1.128 1.00 0.00 H new ATOM 0 HB VAL A 66 7.799 -2.163 -2.855 1.00 0.00 H new ATOM 0 HG11 VAL A 66 8.729 -4.440 -2.291 1.00 0.00 H new ATOM 0 HG12 VAL A 66 8.060 -3.617 -0.861 1.00 0.00 H new ATOM 0 HG13 VAL A 66 7.134 -4.911 -1.658 1.00 0.00 H new ATOM 0 HG21 VAL A 66 7.875 -3.972 -4.550 1.00 0.00 H new ATOM 0 HG22 VAL A 66 6.219 -4.444 -4.101 1.00 0.00 H new ATOM 0 HG23 VAL A 66 6.525 -2.842 -4.815 1.00 0.00 H new ATOM 738 N LEU A 67 5.070 -0.159 -2.377 1.00 0.00 N ATOM 739 CA LEU A 67 4.517 1.040 -3.030 1.00 0.00 C ATOM 740 C LEU A 67 5.633 1.797 -3.762 1.00 0.00 C ATOM 741 O LEU A 67 6.757 1.897 -3.261 1.00 0.00 O ATOM 742 CB LEU A 67 3.863 1.962 -1.973 1.00 0.00 C ATOM 743 CG LEU A 67 2.579 1.410 -1.279 1.00 0.00 C ATOM 744 CD1 LEU A 67 2.220 2.249 -0.039 1.00 0.00 C ATOM 745 CD2 LEU A 67 1.389 1.351 -2.269 1.00 0.00 C ATOM 0 H LEU A 67 5.405 0.021 -1.431 1.00 0.00 H new ATOM 0 HA LEU A 67 3.760 0.734 -3.752 1.00 0.00 H new ATOM 0 HB2 LEU A 67 4.603 2.179 -1.202 1.00 0.00 H new ATOM 0 HB3 LEU A 67 3.614 2.909 -2.451 1.00 0.00 H new ATOM 0 HG LEU A 67 2.790 0.393 -0.950 1.00 0.00 H new ATOM 0 HD11 LEU A 67 1.322 1.844 0.427 1.00 0.00 H new ATOM 0 HD12 LEU A 67 3.044 2.216 0.673 1.00 0.00 H new ATOM 0 HD13 LEU A 67 2.040 3.282 -0.338 1.00 0.00 H new ATOM 0 HD21 LEU A 67 0.509 0.962 -1.757 1.00 0.00 H new ATOM 0 HD22 LEU A 67 1.178 2.352 -2.644 1.00 0.00 H new ATOM 0 HD23 LEU A 67 1.642 0.697 -3.103 1.00 0.00 H new ATOM 757 N ILE A 68 5.304 2.318 -4.953 1.00 0.00 N ATOM 758 CA ILE A 68 6.224 3.072 -5.815 1.00 0.00 C ATOM 759 C ILE A 68 5.516 4.347 -6.296 1.00 0.00 C ATOM 760 O ILE A 68 4.395 4.291 -6.823 1.00 0.00 O ATOM 761 CB ILE A 68 6.734 2.253 -7.081 1.00 0.00 C ATOM 762 CG1 ILE A 68 7.542 0.963 -6.675 1.00 0.00 C ATOM 763 CG2 ILE A 68 7.585 3.149 -8.031 1.00 0.00 C ATOM 764 CD1 ILE A 68 6.702 -0.285 -6.404 1.00 0.00 C ATOM 0 H ILE A 68 4.370 2.224 -5.352 1.00 0.00 H new ATOM 0 HA ILE A 68 7.105 3.299 -5.215 1.00 0.00 H new ATOM 0 HB ILE A 68 5.843 1.926 -7.616 1.00 0.00 H new ATOM 0 HG12 ILE A 68 8.252 0.736 -7.470 1.00 0.00 H new ATOM 0 HG13 ILE A 68 8.125 1.188 -5.782 1.00 0.00 H new ATOM 0 HG21 ILE A 68 7.918 2.560 -8.885 1.00 0.00 H new ATOM 0 HG22 ILE A 68 6.980 3.986 -8.381 1.00 0.00 H new ATOM 0 HG23 ILE A 68 8.453 3.529 -7.492 1.00 0.00 H new ATOM 0 HD11 ILE A 68 7.357 -1.113 -6.133 1.00 0.00 H new ATOM 0 HD12 ILE A 68 6.010 -0.087 -5.585 1.00 0.00 H new ATOM 0 HD13 ILE A 68 6.139 -0.546 -7.300 1.00 0.00 H new ATOM 776 N PHE A 69 6.198 5.479 -6.115 1.00 0.00 N ATOM 777 CA PHE A 69 5.770 6.798 -6.598 1.00 0.00 C ATOM 778 C PHE A 69 7.028 7.614 -6.924 1.00 0.00 C ATOM 779 O PHE A 69 8.049 7.472 -6.236 1.00 0.00 O ATOM 780 CB PHE A 69 4.903 7.525 -5.544 1.00 0.00 C ATOM 781 CG PHE A 69 4.199 8.789 -6.059 1.00 0.00 C ATOM 782 CD1 PHE A 69 2.933 8.706 -6.642 1.00 0.00 C ATOM 783 CD2 PHE A 69 4.788 10.054 -5.949 1.00 0.00 C ATOM 784 CE1 PHE A 69 2.282 9.837 -7.103 1.00 0.00 C ATOM 785 CE2 PHE A 69 4.136 11.183 -6.412 1.00 0.00 C ATOM 786 CZ PHE A 69 2.881 11.075 -6.986 1.00 0.00 C ATOM 0 H PHE A 69 7.087 5.507 -5.616 1.00 0.00 H new ATOM 0 HA PHE A 69 5.155 6.682 -7.490 1.00 0.00 H new ATOM 0 HB2 PHE A 69 4.149 6.831 -5.171 1.00 0.00 H new ATOM 0 HB3 PHE A 69 5.534 7.795 -4.697 1.00 0.00 H new ATOM 0 HD1 PHE A 69 2.454 7.743 -6.735 1.00 0.00 H new ATOM 0 HD2 PHE A 69 5.764 10.150 -5.497 1.00 0.00 H new ATOM 0 HE1 PHE A 69 1.305 9.751 -7.555 1.00 0.00 H new ATOM 0 HE2 PHE A 69 4.607 12.151 -6.325 1.00 0.00 H new ATOM 0 HZ PHE A 69 2.371 11.958 -7.342 1.00 0.00 H new ATOM 796 N ALA A 70 6.930 8.456 -7.972 1.00 0.00 N ATOM 797 CA ALA A 70 8.056 9.249 -8.516 1.00 0.00 C ATOM 798 C ALA A 70 9.157 8.321 -9.078 1.00 0.00 C ATOM 799 O ALA A 70 10.318 8.718 -9.193 1.00 0.00 O ATOM 800 CB ALA A 70 8.612 10.247 -7.468 1.00 0.00 C ATOM 0 H ALA A 70 6.055 8.608 -8.473 1.00 0.00 H new ATOM 0 HA ALA A 70 7.678 9.848 -9.344 1.00 0.00 H new ATOM 0 HB1 ALA A 70 9.437 10.811 -7.904 1.00 0.00 H new ATOM 0 HB2 ALA A 70 7.822 10.935 -7.166 1.00 0.00 H new ATOM 0 HB3 ALA A 70 8.968 9.698 -6.596 1.00 0.00 H new ATOM 806 N GLY A 71 8.749 7.092 -9.461 1.00 0.00 N ATOM 807 CA GLY A 71 9.668 6.063 -9.951 1.00 0.00 C ATOM 808 C GLY A 71 10.608 5.509 -8.873 1.00 0.00 C ATOM 809 O GLY A 71 11.699 5.031 -9.193 1.00 0.00 O ATOM 0 H GLY A 71 7.774 6.794 -9.436 1.00 0.00 H new ATOM 0 HA2 GLY A 71 9.088 5.241 -10.371 1.00 0.00 H new ATOM 0 HA3 GLY A 71 10.266 6.479 -10.762 1.00 0.00 H new ATOM 813 N LYS A 72 10.187 5.561 -7.597 1.00 0.00 N ATOM 814 CA LYS A 72 10.988 5.037 -6.463 1.00 0.00 C ATOM 815 C LYS A 72 10.076 4.491 -5.351 1.00 0.00 C ATOM 816 O LYS A 72 8.912 4.870 -5.246 1.00 0.00 O ATOM 817 CB LYS A 72 11.988 6.122 -5.942 1.00 0.00 C ATOM 818 CG LYS A 72 11.381 7.503 -5.546 1.00 0.00 C ATOM 819 CD LYS A 72 10.773 7.542 -4.115 1.00 0.00 C ATOM 820 CE LYS A 72 11.800 7.224 -3.014 1.00 0.00 C ATOM 821 NZ LYS A 72 12.955 8.151 -3.035 1.00 0.00 N ATOM 0 H LYS A 72 9.292 5.962 -7.318 1.00 0.00 H new ATOM 0 HA LYS A 72 11.587 4.198 -6.817 1.00 0.00 H new ATOM 0 HB2 LYS A 72 12.507 5.717 -5.073 1.00 0.00 H new ATOM 0 HB3 LYS A 72 12.740 6.290 -6.713 1.00 0.00 H new ATOM 0 HG2 LYS A 72 12.158 8.264 -5.620 1.00 0.00 H new ATOM 0 HG3 LYS A 72 10.606 7.767 -6.266 1.00 0.00 H new ATOM 0 HD2 LYS A 72 10.349 8.530 -3.934 1.00 0.00 H new ATOM 0 HD3 LYS A 72 9.952 6.827 -4.056 1.00 0.00 H new ATOM 0 HE2 LYS A 72 11.313 7.277 -2.040 1.00 0.00 H new ATOM 0 HE3 LYS A 72 12.156 6.201 -3.137 1.00 0.00 H new ATOM 0 HZ1 LYS A 72 13.585 7.939 -2.235 1.00 0.00 H new ATOM 0 HZ2 LYS A 72 13.477 8.034 -3.927 1.00 0.00 H new ATOM 0 HZ3 LYS A 72 12.615 9.131 -2.958 1.00 0.00 H new ATOM 835 N ILE A 73 10.639 3.607 -4.522 1.00 0.00 N ATOM 836 CA ILE A 73 9.898 2.885 -3.471 1.00 0.00 C ATOM 837 C ILE A 73 9.686 3.773 -2.217 1.00 0.00 C ATOM 838 O ILE A 73 10.576 4.529 -1.817 1.00 0.00 O ATOM 839 CB ILE A 73 10.586 1.515 -3.073 1.00 0.00 C ATOM 840 CG1 ILE A 73 11.926 1.692 -2.257 1.00 0.00 C ATOM 841 CG2 ILE A 73 10.808 0.636 -4.334 1.00 0.00 C ATOM 842 CD1 ILE A 73 13.108 2.276 -3.013 1.00 0.00 C ATOM 0 H ILE A 73 11.630 3.367 -4.558 1.00 0.00 H new ATOM 0 HA ILE A 73 8.923 2.645 -3.894 1.00 0.00 H new ATOM 0 HB ILE A 73 9.897 1.007 -2.398 1.00 0.00 H new ATOM 0 HG12 ILE A 73 11.721 2.331 -1.398 1.00 0.00 H new ATOM 0 HG13 ILE A 73 12.219 0.718 -1.866 1.00 0.00 H new ATOM 0 HG21 ILE A 73 11.282 -0.302 -4.045 1.00 0.00 H new ATOM 0 HG22 ILE A 73 9.848 0.427 -4.806 1.00 0.00 H new ATOM 0 HG23 ILE A 73 11.451 1.165 -5.038 1.00 0.00 H new ATOM 0 HD11 ILE A 73 13.967 2.348 -2.346 1.00 0.00 H new ATOM 0 HD12 ILE A 73 13.356 1.630 -3.856 1.00 0.00 H new ATOM 0 HD13 ILE A 73 12.850 3.269 -3.380 1.00 0.00 H new ATOM 854 N LEU A 74 8.484 3.692 -1.634 1.00 0.00 N ATOM 855 CA LEU A 74 8.134 4.397 -0.384 1.00 0.00 C ATOM 856 C LEU A 74 8.554 3.515 0.799 1.00 0.00 C ATOM 857 O LEU A 74 8.551 2.282 0.680 1.00 0.00 O ATOM 858 CB LEU A 74 6.607 4.687 -0.318 1.00 0.00 C ATOM 859 CG LEU A 74 5.901 5.162 -1.627 1.00 0.00 C ATOM 860 CD1 LEU A 74 4.449 5.595 -1.323 1.00 0.00 C ATOM 861 CD2 LEU A 74 6.686 6.269 -2.362 1.00 0.00 C ATOM 0 H LEU A 74 7.719 3.134 -2.014 1.00 0.00 H new ATOM 0 HA LEU A 74 8.655 5.354 -0.348 1.00 0.00 H new ATOM 0 HB2 LEU A 74 6.108 3.780 0.022 1.00 0.00 H new ATOM 0 HB3 LEU A 74 6.443 5.447 0.446 1.00 0.00 H new ATOM 0 HG LEU A 74 5.875 4.314 -2.311 1.00 0.00 H new ATOM 0 HD11 LEU A 74 3.967 5.924 -2.244 1.00 0.00 H new ATOM 0 HD12 LEU A 74 3.898 4.752 -0.906 1.00 0.00 H new ATOM 0 HD13 LEU A 74 4.457 6.415 -0.604 1.00 0.00 H new ATOM 0 HD21 LEU A 74 6.147 6.559 -3.264 1.00 0.00 H new ATOM 0 HD22 LEU A 74 6.792 7.135 -1.708 1.00 0.00 H new ATOM 0 HD23 LEU A 74 7.674 5.896 -2.633 1.00 0.00 H new ATOM 873 N LYS A 75 8.911 4.130 1.934 1.00 0.00 N ATOM 874 CA LYS A 75 9.389 3.391 3.120 1.00 0.00 C ATOM 875 C LYS A 75 8.523 3.713 4.338 1.00 0.00 C ATOM 876 O LYS A 75 7.895 4.766 4.414 1.00 0.00 O ATOM 877 CB LYS A 75 10.877 3.723 3.419 1.00 0.00 C ATOM 878 CG LYS A 75 11.868 3.403 2.277 1.00 0.00 C ATOM 879 CD LYS A 75 11.791 1.937 1.770 1.00 0.00 C ATOM 880 CE LYS A 75 12.052 0.889 2.865 1.00 0.00 C ATOM 881 NZ LYS A 75 13.386 1.047 3.493 1.00 0.00 N ATOM 0 H LYS A 75 8.879 5.142 2.060 1.00 0.00 H new ATOM 0 HA LYS A 75 9.311 2.325 2.905 1.00 0.00 H new ATOM 0 HB2 LYS A 75 10.954 4.784 3.658 1.00 0.00 H new ATOM 0 HB3 LYS A 75 11.183 3.172 4.308 1.00 0.00 H new ATOM 0 HG2 LYS A 75 11.675 4.077 1.442 1.00 0.00 H new ATOM 0 HG3 LYS A 75 12.882 3.605 2.622 1.00 0.00 H new ATOM 0 HD2 LYS A 75 10.805 1.762 1.340 1.00 0.00 H new ATOM 0 HD3 LYS A 75 12.517 1.801 0.969 1.00 0.00 H new ATOM 0 HE2 LYS A 75 11.281 0.969 3.631 1.00 0.00 H new ATOM 0 HE3 LYS A 75 11.972 -0.109 2.435 1.00 0.00 H new ATOM 0 HZ1 LYS A 75 13.521 0.308 4.212 1.00 0.00 H new ATOM 0 HZ2 LYS A 75 14.124 0.962 2.766 1.00 0.00 H new ATOM 0 HZ3 LYS A 75 13.449 1.983 3.943 1.00 0.00 H new ATOM 895 N ASP A 76 8.533 2.791 5.304 1.00 0.00 N ATOM 896 CA ASP A 76 7.734 2.890 6.535 1.00 0.00 C ATOM 897 C ASP A 76 8.234 4.030 7.452 1.00 0.00 C ATOM 898 O ASP A 76 7.505 4.468 8.347 1.00 0.00 O ATOM 899 CB ASP A 76 7.749 1.525 7.273 1.00 0.00 C ATOM 900 CG ASP A 76 9.131 1.108 7.813 1.00 0.00 C ATOM 901 OD1 ASP A 76 10.058 0.905 7.005 1.00 0.00 O ATOM 902 OD2 ASP A 76 9.291 0.948 9.037 1.00 0.00 O ATOM 0 H ASP A 76 9.101 1.945 5.256 1.00 0.00 H new ATOM 0 HA ASP A 76 6.707 3.136 6.263 1.00 0.00 H new ATOM 0 HB2 ASP A 76 7.045 1.568 8.104 1.00 0.00 H new ATOM 0 HB3 ASP A 76 7.391 0.753 6.592 1.00 0.00 H new ATOM 907 N GLN A 77 9.485 4.490 7.220 1.00 0.00 N ATOM 908 CA GLN A 77 10.070 5.641 7.939 1.00 0.00 C ATOM 909 C GLN A 77 9.484 6.991 7.458 1.00 0.00 C ATOM 910 O GLN A 77 9.565 7.999 8.181 1.00 0.00 O ATOM 911 CB GLN A 77 11.609 5.645 7.782 1.00 0.00 C ATOM 912 CG GLN A 77 12.114 5.971 6.359 1.00 0.00 C ATOM 913 CD GLN A 77 13.644 5.943 6.233 1.00 0.00 C ATOM 914 OE1 GLN A 77 14.325 5.182 6.924 1.00 0.00 O ATOM 915 NE2 GLN A 77 14.196 6.780 5.369 1.00 0.00 N ATOM 0 H GLN A 77 10.113 4.075 6.532 1.00 0.00 H new ATOM 0 HA GLN A 77 9.812 5.529 8.992 1.00 0.00 H new ATOM 0 HB2 GLN A 77 12.029 6.372 8.477 1.00 0.00 H new ATOM 0 HB3 GLN A 77 11.992 4.667 8.073 1.00 0.00 H new ATOM 0 HG2 GLN A 77 11.686 5.255 5.657 1.00 0.00 H new ATOM 0 HG3 GLN A 77 11.751 6.957 6.070 1.00 0.00 H new ATOM 0 HE21 GLN A 77 13.607 7.398 4.811 1.00 0.00 H new ATOM 0 HE22 GLN A 77 15.210 6.807 5.262 1.00 0.00 H new ATOM 924 N ASP A 78 8.886 7.011 6.249 1.00 0.00 N ATOM 925 CA ASP A 78 8.213 8.211 5.694 1.00 0.00 C ATOM 926 C ASP A 78 6.695 7.976 5.561 1.00 0.00 C ATOM 927 O ASP A 78 6.176 6.891 5.877 1.00 0.00 O ATOM 928 CB ASP A 78 8.829 8.605 4.311 1.00 0.00 C ATOM 929 CG ASP A 78 8.758 7.496 3.244 1.00 0.00 C ATOM 930 OD1 ASP A 78 7.675 7.254 2.669 1.00 0.00 O ATOM 931 OD2 ASP A 78 9.794 6.863 2.963 1.00 0.00 O ATOM 0 H ASP A 78 8.854 6.201 5.630 1.00 0.00 H new ATOM 0 HA ASP A 78 8.373 9.036 6.388 1.00 0.00 H new ATOM 0 HB2 ASP A 78 8.312 9.488 3.935 1.00 0.00 H new ATOM 0 HB3 ASP A 78 9.872 8.885 4.458 1.00 0.00 H new ATOM 936 N THR A 79 5.998 9.024 5.095 1.00 0.00 N ATOM 937 CA THR A 79 4.578 8.964 4.735 1.00 0.00 C ATOM 938 C THR A 79 4.469 9.136 3.221 1.00 0.00 C ATOM 939 O THR A 79 5.399 9.640 2.570 1.00 0.00 O ATOM 940 CB THR A 79 3.709 10.074 5.463 1.00 0.00 C ATOM 941 OG1 THR A 79 3.798 11.343 4.782 1.00 0.00 O ATOM 942 CG2 THR A 79 4.150 10.273 6.922 1.00 0.00 C ATOM 0 H THR A 79 6.412 9.946 4.957 1.00 0.00 H new ATOM 0 HA THR A 79 4.183 8.001 5.059 1.00 0.00 H new ATOM 0 HB THR A 79 2.679 9.718 5.442 1.00 0.00 H new ATOM 0 HG1 THR A 79 3.386 12.040 5.334 1.00 0.00 H new ATOM 0 HG21 THR A 79 3.532 11.041 7.387 1.00 0.00 H new ATOM 0 HG22 THR A 79 4.037 9.336 7.467 1.00 0.00 H new ATOM 0 HG23 THR A 79 5.195 10.584 6.947 1.00 0.00 H new ATOM 950 N LEU A 80 3.331 8.716 2.669 1.00 0.00 N ATOM 951 CA LEU A 80 2.997 8.939 1.256 1.00 0.00 C ATOM 952 C LEU A 80 2.915 10.452 0.938 1.00 0.00 C ATOM 953 O LEU A 80 3.311 10.889 -0.143 1.00 0.00 O ATOM 954 CB LEU A 80 1.686 8.163 0.905 1.00 0.00 C ATOM 955 CG LEU A 80 0.448 8.345 1.869 1.00 0.00 C ATOM 956 CD1 LEU A 80 -0.359 9.623 1.574 1.00 0.00 C ATOM 957 CD2 LEU A 80 -0.472 7.115 1.843 1.00 0.00 C ATOM 0 H LEU A 80 2.612 8.211 3.186 1.00 0.00 H new ATOM 0 HA LEU A 80 3.790 8.546 0.620 1.00 0.00 H new ATOM 0 HB2 LEU A 80 1.378 8.460 -0.097 1.00 0.00 H new ATOM 0 HB3 LEU A 80 1.926 7.100 0.863 1.00 0.00 H new ATOM 0 HG LEU A 80 0.863 8.450 2.871 1.00 0.00 H new ATOM 0 HD11 LEU A 80 -1.196 9.693 2.268 1.00 0.00 H new ATOM 0 HD12 LEU A 80 0.284 10.495 1.692 1.00 0.00 H new ATOM 0 HD13 LEU A 80 -0.737 9.587 0.552 1.00 0.00 H new ATOM 0 HD21 LEU A 80 -1.313 7.275 2.518 1.00 0.00 H new ATOM 0 HD22 LEU A 80 -0.844 6.960 0.830 1.00 0.00 H new ATOM 0 HD23 LEU A 80 0.087 6.236 2.163 1.00 0.00 H new ATOM 969 N SER A 81 2.460 11.240 1.935 1.00 0.00 N ATOM 970 CA SER A 81 2.292 12.703 1.819 1.00 0.00 C ATOM 971 C SER A 81 3.657 13.418 1.718 1.00 0.00 C ATOM 972 O SER A 81 3.743 14.509 1.139 1.00 0.00 O ATOM 973 CB SER A 81 1.483 13.236 3.025 1.00 0.00 C ATOM 974 OG SER A 81 1.142 14.607 2.868 1.00 0.00 O ATOM 0 H SER A 81 2.197 10.875 2.850 1.00 0.00 H new ATOM 0 HA SER A 81 1.743 12.915 0.902 1.00 0.00 H new ATOM 0 HB2 SER A 81 0.574 12.646 3.142 1.00 0.00 H new ATOM 0 HB3 SER A 81 2.065 13.108 3.938 1.00 0.00 H new ATOM 0 HG SER A 81 0.631 14.908 3.648 1.00 0.00 H new ATOM 980 N GLN A 82 4.724 12.776 2.257 1.00 0.00 N ATOM 981 CA GLN A 82 6.116 13.264 2.113 1.00 0.00 C ATOM 982 C GLN A 82 6.559 13.177 0.636 1.00 0.00 C ATOM 983 O GLN A 82 7.413 13.943 0.193 1.00 0.00 O ATOM 984 CB GLN A 82 7.101 12.451 3.008 1.00 0.00 C ATOM 985 CG GLN A 82 6.788 12.436 4.514 1.00 0.00 C ATOM 986 CD GLN A 82 6.592 13.819 5.137 1.00 0.00 C ATOM 987 OE1 GLN A 82 5.471 14.318 5.224 1.00 0.00 O ATOM 988 NE2 GLN A 82 7.680 14.457 5.547 1.00 0.00 N ATOM 0 H GLN A 82 4.644 11.915 2.798 1.00 0.00 H new ATOM 0 HA GLN A 82 6.140 14.304 2.440 1.00 0.00 H new ATOM 0 HB2 GLN A 82 7.120 11.421 2.651 1.00 0.00 H new ATOM 0 HB3 GLN A 82 8.104 12.855 2.870 1.00 0.00 H new ATOM 0 HG2 GLN A 82 5.886 11.847 4.678 1.00 0.00 H new ATOM 0 HG3 GLN A 82 7.600 11.929 5.035 1.00 0.00 H new ATOM 0 HE21 GLN A 82 8.594 14.014 5.460 1.00 0.00 H new ATOM 0 HE22 GLN A 82 7.602 15.391 5.949 1.00 0.00 H new ATOM 997 N HIS A 83 5.961 12.233 -0.112 1.00 0.00 N ATOM 998 CA HIS A 83 6.202 12.060 -1.567 1.00 0.00 C ATOM 999 C HIS A 83 5.189 12.874 -2.406 1.00 0.00 C ATOM 1000 O HIS A 83 5.191 12.798 -3.636 1.00 0.00 O ATOM 1001 CB HIS A 83 6.133 10.557 -1.945 1.00 0.00 C ATOM 1002 CG HIS A 83 7.146 9.720 -1.228 1.00 0.00 C ATOM 1003 ND1 HIS A 83 8.403 9.482 -1.729 1.00 0.00 N ATOM 1004 CD2 HIS A 83 7.087 9.063 -0.048 1.00 0.00 C ATOM 1005 CE1 HIS A 83 9.070 8.719 -0.895 1.00 0.00 C ATOM 1006 NE2 HIS A 83 8.296 8.451 0.128 1.00 0.00 N ATOM 0 H HIS A 83 5.294 11.563 0.271 1.00 0.00 H new ATOM 0 HA HIS A 83 7.200 12.438 -1.791 1.00 0.00 H new ATOM 0 HB2 HIS A 83 5.135 10.179 -1.722 1.00 0.00 H new ATOM 0 HB3 HIS A 83 6.280 10.452 -3.020 1.00 0.00 H new ATOM 0 HD1 HIS A 83 8.762 9.843 -2.613 1.00 0.00 H new ATOM 0 HD2 HIS A 83 6.245 9.028 0.627 1.00 0.00 H new ATOM 0 HE1 HIS A 83 10.084 8.371 -1.029 1.00 0.00 H new ATOM 1015 N GLY A 84 4.329 13.649 -1.717 1.00 0.00 N ATOM 1016 CA GLY A 84 3.336 14.523 -2.355 1.00 0.00 C ATOM 1017 C GLY A 84 2.074 13.792 -2.790 1.00 0.00 C ATOM 1018 O GLY A 84 1.296 14.313 -3.604 1.00 0.00 O ATOM 0 H GLY A 84 4.307 13.684 -0.698 1.00 0.00 H new ATOM 0 HA2 GLY A 84 3.065 15.318 -1.661 1.00 0.00 H new ATOM 0 HA3 GLY A 84 3.788 14.999 -3.225 1.00 0.00 H new ATOM 1022 N ILE A 85 1.863 12.589 -2.237 1.00 0.00 N ATOM 1023 CA ILE A 85 0.686 11.763 -2.538 1.00 0.00 C ATOM 1024 C ILE A 85 -0.462 12.211 -1.635 1.00 0.00 C ATOM 1025 O ILE A 85 -0.381 12.088 -0.409 1.00 0.00 O ATOM 1026 CB ILE A 85 0.963 10.237 -2.312 1.00 0.00 C ATOM 1027 CG1 ILE A 85 2.245 9.793 -3.077 1.00 0.00 C ATOM 1028 CG2 ILE A 85 -0.261 9.376 -2.714 1.00 0.00 C ATOM 1029 CD1 ILE A 85 2.688 8.378 -2.772 1.00 0.00 C ATOM 0 H ILE A 85 2.504 12.162 -1.568 1.00 0.00 H new ATOM 0 HA ILE A 85 0.433 11.895 -3.590 1.00 0.00 H new ATOM 0 HB ILE A 85 1.134 10.079 -1.247 1.00 0.00 H new ATOM 0 HG12 ILE A 85 2.065 9.883 -4.148 1.00 0.00 H new ATOM 0 HG13 ILE A 85 3.057 10.477 -2.831 1.00 0.00 H new ATOM 0 HG21 ILE A 85 -0.036 8.323 -2.545 1.00 0.00 H new ATOM 0 HG22 ILE A 85 -1.122 9.664 -2.111 1.00 0.00 H new ATOM 0 HG23 ILE A 85 -0.487 9.534 -3.769 1.00 0.00 H new ATOM 0 HD11 ILE A 85 3.586 8.147 -3.344 1.00 0.00 H new ATOM 0 HD12 ILE A 85 2.902 8.285 -1.707 1.00 0.00 H new ATOM 0 HD13 ILE A 85 1.895 7.682 -3.045 1.00 0.00 H new ATOM 1041 N HIS A 86 -1.503 12.765 -2.250 1.00 0.00 N ATOM 1042 CA HIS A 86 -2.662 13.337 -1.542 1.00 0.00 C ATOM 1043 C HIS A 86 -3.963 12.815 -2.189 1.00 0.00 C ATOM 1044 O HIS A 86 -3.934 11.827 -2.942 1.00 0.00 O ATOM 1045 CB HIS A 86 -2.581 14.896 -1.573 1.00 0.00 C ATOM 1046 CG HIS A 86 -1.309 15.471 -0.989 1.00 0.00 C ATOM 1047 ND1 HIS A 86 -0.676 15.224 0.184 1.00 0.00 N flip ATOM 1048 CD2 HIS A 86 -0.536 16.410 -1.635 1.00 0.00 C flip ATOM 1049 CE1 HIS A 86 0.442 16.009 0.222 1.00 0.00 C flip ATOM 1050 NE2 HIS A 86 0.503 16.712 -0.889 1.00 0.00 N flip ATOM 0 H HIS A 86 -1.574 12.834 -3.265 1.00 0.00 H new ATOM 0 HA HIS A 86 -2.657 13.028 -0.497 1.00 0.00 H new ATOM 0 HB2 HIS A 86 -2.675 15.231 -2.606 1.00 0.00 H new ATOM 0 HB3 HIS A 86 -3.432 15.302 -1.027 1.00 0.00 H new ATOM 0 HD1 HIS A 86 -0.979 14.571 0.907 1.00 0.00 H new ATOM 0 HD2 HIS A 86 -0.751 16.833 -2.605 1.00 0.00 H new ATOM 0 HE1 HIS A 86 1.157 16.046 1.030 1.00 0.00 H new ATOM 1059 N ASP A 87 -5.098 13.464 -1.859 1.00 0.00 N ATOM 1060 CA ASP A 87 -6.417 13.178 -2.458 1.00 0.00 C ATOM 1061 C ASP A 87 -6.382 13.362 -3.994 1.00 0.00 C ATOM 1062 O ASP A 87 -6.093 14.456 -4.490 1.00 0.00 O ATOM 1063 CB ASP A 87 -7.518 14.068 -1.798 1.00 0.00 C ATOM 1064 CG ASP A 87 -7.229 15.576 -1.872 1.00 0.00 C ATOM 1065 OD1 ASP A 87 -6.293 16.036 -1.193 1.00 0.00 O ATOM 1066 OD2 ASP A 87 -7.940 16.307 -2.586 1.00 0.00 O ATOM 0 H ASP A 87 -5.125 14.209 -1.162 1.00 0.00 H new ATOM 0 HA ASP A 87 -6.666 12.135 -2.264 1.00 0.00 H new ATOM 0 HB2 ASP A 87 -8.473 13.867 -2.284 1.00 0.00 H new ATOM 0 HB3 ASP A 87 -7.625 13.780 -0.752 1.00 0.00 H new ATOM 1071 N GLY A 88 -6.612 12.264 -4.732 1.00 0.00 N ATOM 1072 CA GLY A 88 -6.618 12.280 -6.198 1.00 0.00 C ATOM 1073 C GLY A 88 -5.394 11.620 -6.820 1.00 0.00 C ATOM 1074 O GLY A 88 -5.436 11.228 -7.992 1.00 0.00 O ATOM 0 H GLY A 88 -6.798 11.346 -4.329 1.00 0.00 H new ATOM 0 HA2 GLY A 88 -7.515 11.773 -6.555 1.00 0.00 H new ATOM 0 HA3 GLY A 88 -6.678 13.313 -6.542 1.00 0.00 H new ATOM 1078 N LEU A 89 -4.302 11.496 -6.043 1.00 0.00 N ATOM 1079 CA LEU A 89 -3.043 10.880 -6.519 1.00 0.00 C ATOM 1080 C LEU A 89 -3.156 9.342 -6.486 1.00 0.00 C ATOM 1081 O LEU A 89 -3.835 8.770 -5.618 1.00 0.00 O ATOM 1082 CB LEU A 89 -1.810 11.359 -5.681 1.00 0.00 C ATOM 1083 CG LEU A 89 -1.262 12.798 -5.971 1.00 0.00 C ATOM 1084 CD1 LEU A 89 -0.800 12.935 -7.434 1.00 0.00 C ATOM 1085 CD2 LEU A 89 -2.283 13.890 -5.593 1.00 0.00 C ATOM 0 H LEU A 89 -4.264 11.816 -5.075 1.00 0.00 H new ATOM 0 HA LEU A 89 -2.883 11.202 -7.548 1.00 0.00 H new ATOM 0 HB2 LEU A 89 -2.078 11.306 -4.626 1.00 0.00 H new ATOM 0 HB3 LEU A 89 -0.998 10.650 -5.840 1.00 0.00 H new ATOM 0 HG LEU A 89 -0.390 12.947 -5.334 1.00 0.00 H new ATOM 0 HD11 LEU A 89 -0.425 13.944 -7.604 1.00 0.00 H new ATOM 0 HD12 LEU A 89 -0.007 12.215 -7.634 1.00 0.00 H new ATOM 0 HD13 LEU A 89 -1.641 12.743 -8.101 1.00 0.00 H new ATOM 0 HD21 LEU A 89 -1.863 14.872 -5.810 1.00 0.00 H new ATOM 0 HD22 LEU A 89 -3.196 13.750 -6.171 1.00 0.00 H new ATOM 0 HD23 LEU A 89 -2.513 13.821 -4.530 1.00 0.00 H new ATOM 1097 N THR A 90 -2.484 8.696 -7.458 1.00 0.00 N ATOM 1098 CA THR A 90 -2.456 7.235 -7.613 1.00 0.00 C ATOM 1099 C THR A 90 -1.015 6.721 -7.446 1.00 0.00 C ATOM 1100 O THR A 90 -0.069 7.308 -7.990 1.00 0.00 O ATOM 1101 CB THR A 90 -3.028 6.816 -9.008 1.00 0.00 C ATOM 1102 OG1 THR A 90 -4.323 7.418 -9.176 1.00 0.00 O ATOM 1103 CG2 THR A 90 -3.149 5.283 -9.165 1.00 0.00 C ATOM 0 H THR A 90 -1.938 9.185 -8.167 1.00 0.00 H new ATOM 0 HA THR A 90 -3.084 6.788 -6.842 1.00 0.00 H new ATOM 0 HB THR A 90 -2.332 7.163 -9.772 1.00 0.00 H new ATOM 0 HG1 THR A 90 -4.691 7.164 -10.048 1.00 0.00 H new ATOM 0 HG21 THR A 90 -3.551 5.049 -10.151 1.00 0.00 H new ATOM 0 HG22 THR A 90 -2.165 4.827 -9.057 1.00 0.00 H new ATOM 0 HG23 THR A 90 -3.817 4.890 -8.398 1.00 0.00 H new ATOM 1111 N VAL A 91 -0.874 5.627 -6.673 1.00 0.00 N ATOM 1112 CA VAL A 91 0.419 4.976 -6.377 1.00 0.00 C ATOM 1113 C VAL A 91 0.493 3.630 -7.121 1.00 0.00 C ATOM 1114 O VAL A 91 -0.543 2.984 -7.356 1.00 0.00 O ATOM 1115 CB VAL A 91 0.599 4.724 -4.823 1.00 0.00 C ATOM 1116 CG1 VAL A 91 2.056 4.336 -4.465 1.00 0.00 C ATOM 1117 CG2 VAL A 91 0.131 5.944 -4.008 1.00 0.00 C ATOM 0 H VAL A 91 -1.667 5.163 -6.229 1.00 0.00 H new ATOM 0 HA VAL A 91 1.217 5.639 -6.710 1.00 0.00 H new ATOM 0 HB VAL A 91 -0.033 3.877 -4.556 1.00 0.00 H new ATOM 0 HG11 VAL A 91 2.135 4.172 -3.390 1.00 0.00 H new ATOM 0 HG12 VAL A 91 2.329 3.422 -4.992 1.00 0.00 H new ATOM 0 HG13 VAL A 91 2.730 5.140 -4.760 1.00 0.00 H new ATOM 0 HG21 VAL A 91 0.265 5.745 -2.945 1.00 0.00 H new ATOM 0 HG22 VAL A 91 0.719 6.817 -4.290 1.00 0.00 H new ATOM 0 HG23 VAL A 91 -0.923 6.135 -4.211 1.00 0.00 H new ATOM 1127 N HIS A 92 1.716 3.221 -7.502 1.00 0.00 N ATOM 1128 CA HIS A 92 1.969 1.890 -8.088 1.00 0.00 C ATOM 1129 C HIS A 92 2.253 0.894 -6.954 1.00 0.00 C ATOM 1130 O HIS A 92 3.300 0.973 -6.320 1.00 0.00 O ATOM 1131 CB HIS A 92 3.191 1.916 -9.060 1.00 0.00 C ATOM 1132 CG HIS A 92 2.999 2.713 -10.322 1.00 0.00 C ATOM 1133 ND1 HIS A 92 3.236 2.200 -11.578 1.00 0.00 N ATOM 1134 CD2 HIS A 92 2.615 3.993 -10.518 1.00 0.00 C ATOM 1135 CE1 HIS A 92 3.003 3.124 -12.482 1.00 0.00 C ATOM 1136 NE2 HIS A 92 2.627 4.226 -11.866 1.00 0.00 N ATOM 0 H HIS A 92 2.552 3.798 -7.414 1.00 0.00 H new ATOM 0 HA HIS A 92 1.088 1.591 -8.656 1.00 0.00 H new ATOM 0 HB2 HIS A 92 4.051 2.319 -8.524 1.00 0.00 H new ATOM 0 HB3 HIS A 92 3.438 0.890 -9.333 1.00 0.00 H new ATOM 0 HD2 HIS A 92 2.347 4.704 -9.750 1.00 0.00 H new ATOM 0 HE1 HIS A 92 3.103 3.001 -13.550 1.00 0.00 H new ATOM 0 HE2 HIS A 92 2.385 5.107 -12.319 1.00 0.00 H new ATOM 1145 N LEU A 93 1.321 -0.032 -6.688 1.00 0.00 N ATOM 1146 CA LEU A 93 1.549 -1.121 -5.727 1.00 0.00 C ATOM 1147 C LEU A 93 1.828 -2.409 -6.486 1.00 0.00 C ATOM 1148 O LEU A 93 1.039 -2.832 -7.341 1.00 0.00 O ATOM 1149 CB LEU A 93 0.346 -1.344 -4.790 1.00 0.00 C ATOM 1150 CG LEU A 93 0.482 -2.535 -3.778 1.00 0.00 C ATOM 1151 CD1 LEU A 93 1.589 -2.288 -2.739 1.00 0.00 C ATOM 1152 CD2 LEU A 93 -0.853 -2.847 -3.090 1.00 0.00 C ATOM 0 H LEU A 93 0.400 -0.049 -7.126 1.00 0.00 H new ATOM 0 HA LEU A 93 2.401 -0.837 -5.110 1.00 0.00 H new ATOM 0 HB2 LEU A 93 0.176 -0.428 -4.224 1.00 0.00 H new ATOM 0 HB3 LEU A 93 -0.541 -1.511 -5.401 1.00 0.00 H new ATOM 0 HG LEU A 93 0.771 -3.409 -4.362 1.00 0.00 H new ATOM 0 HD11 LEU A 93 1.647 -3.138 -2.060 1.00 0.00 H new ATOM 0 HD12 LEU A 93 2.545 -2.165 -3.248 1.00 0.00 H new ATOM 0 HD13 LEU A 93 1.361 -1.386 -2.172 1.00 0.00 H new ATOM 0 HD21 LEU A 93 -0.720 -3.677 -2.396 1.00 0.00 H new ATOM 0 HD22 LEU A 93 -1.194 -1.968 -2.543 1.00 0.00 H new ATOM 0 HD23 LEU A 93 -1.595 -3.117 -3.841 1.00 0.00 H new ATOM 1164 N VAL A 94 2.945 -3.030 -6.143 1.00 0.00 N ATOM 1165 CA VAL A 94 3.341 -4.329 -6.667 1.00 0.00 C ATOM 1166 C VAL A 94 3.404 -5.299 -5.483 1.00 0.00 C ATOM 1167 O VAL A 94 4.241 -5.147 -4.585 1.00 0.00 O ATOM 1168 CB VAL A 94 4.728 -4.262 -7.410 1.00 0.00 C ATOM 1169 CG1 VAL A 94 5.077 -5.614 -8.074 1.00 0.00 C ATOM 1170 CG2 VAL A 94 4.767 -3.096 -8.436 1.00 0.00 C ATOM 0 H VAL A 94 3.615 -2.639 -5.480 1.00 0.00 H new ATOM 0 HA VAL A 94 2.614 -4.666 -7.406 1.00 0.00 H new ATOM 0 HB VAL A 94 5.493 -4.060 -6.660 1.00 0.00 H new ATOM 0 HG11 VAL A 94 6.040 -5.534 -8.578 1.00 0.00 H new ATOM 0 HG12 VAL A 94 5.130 -6.391 -7.311 1.00 0.00 H new ATOM 0 HG13 VAL A 94 4.307 -5.872 -8.801 1.00 0.00 H new ATOM 0 HG21 VAL A 94 5.738 -3.079 -8.931 1.00 0.00 H new ATOM 0 HG22 VAL A 94 3.983 -3.240 -9.180 1.00 0.00 H new ATOM 0 HG23 VAL A 94 4.607 -2.150 -7.918 1.00 0.00 H new ATOM 1180 N ILE A 95 2.482 -6.259 -5.456 1.00 0.00 N ATOM 1181 CA ILE A 95 2.409 -7.256 -4.392 1.00 0.00 C ATOM 1182 C ILE A 95 3.320 -8.422 -4.766 1.00 0.00 C ATOM 1183 O ILE A 95 3.067 -9.118 -5.756 1.00 0.00 O ATOM 1184 CB ILE A 95 0.947 -7.783 -4.164 1.00 0.00 C ATOM 1185 CG1 ILE A 95 -0.069 -6.594 -4.054 1.00 0.00 C ATOM 1186 CG2 ILE A 95 0.895 -8.702 -2.913 1.00 0.00 C ATOM 1187 CD1 ILE A 95 -1.501 -7.007 -3.765 1.00 0.00 C ATOM 0 H ILE A 95 1.764 -6.367 -6.172 1.00 0.00 H new ATOM 0 HA ILE A 95 2.728 -6.788 -3.461 1.00 0.00 H new ATOM 0 HB ILE A 95 0.652 -8.377 -5.029 1.00 0.00 H new ATOM 0 HG12 ILE A 95 0.266 -5.919 -3.266 1.00 0.00 H new ATOM 0 HG13 ILE A 95 -0.049 -6.030 -4.986 1.00 0.00 H new ATOM 0 HG21 ILE A 95 -0.124 -9.060 -2.767 1.00 0.00 H new ATOM 0 HG22 ILE A 95 1.561 -9.552 -3.058 1.00 0.00 H new ATOM 0 HG23 ILE A 95 1.211 -8.139 -2.035 1.00 0.00 H new ATOM 0 HD11 ILE A 95 -2.131 -6.119 -3.706 1.00 0.00 H new ATOM 0 HD12 ILE A 95 -1.861 -7.655 -4.564 1.00 0.00 H new ATOM 0 HD13 ILE A 95 -1.541 -7.543 -2.817 1.00 0.00 H new ATOM 1199 N LYS A 96 4.380 -8.614 -3.980 1.00 0.00 N ATOM 1200 CA LYS A 96 5.389 -9.659 -4.203 1.00 0.00 C ATOM 1201 C LYS A 96 4.953 -10.978 -3.533 1.00 0.00 C ATOM 1202 O LYS A 96 5.685 -11.565 -2.731 1.00 0.00 O ATOM 1203 CB LYS A 96 6.776 -9.164 -3.690 1.00 0.00 C ATOM 1204 CG LYS A 96 7.248 -7.821 -4.304 1.00 0.00 C ATOM 1205 CD LYS A 96 7.298 -7.834 -5.858 1.00 0.00 C ATOM 1206 CE LYS A 96 8.306 -8.846 -6.451 1.00 0.00 C ATOM 1207 NZ LYS A 96 9.701 -8.555 -6.035 1.00 0.00 N ATOM 0 H LYS A 96 4.568 -8.041 -3.157 1.00 0.00 H new ATOM 0 HA LYS A 96 5.482 -9.861 -5.270 1.00 0.00 H new ATOM 0 HB2 LYS A 96 6.731 -9.057 -2.606 1.00 0.00 H new ATOM 0 HB3 LYS A 96 7.522 -9.929 -3.904 1.00 0.00 H new ATOM 0 HG2 LYS A 96 6.579 -7.026 -3.976 1.00 0.00 H new ATOM 0 HG3 LYS A 96 8.239 -7.583 -3.918 1.00 0.00 H new ATOM 0 HD2 LYS A 96 6.303 -8.062 -6.241 1.00 0.00 H new ATOM 0 HD3 LYS A 96 7.553 -6.835 -6.211 1.00 0.00 H new ATOM 0 HE2 LYS A 96 8.036 -9.853 -6.134 1.00 0.00 H new ATOM 0 HE3 LYS A 96 8.241 -8.826 -7.539 1.00 0.00 H new ATOM 0 HZ1 LYS A 96 10.348 -9.226 -6.496 1.00 0.00 H new ATOM 0 HZ2 LYS A 96 9.952 -7.585 -6.315 1.00 0.00 H new ATOM 0 HZ3 LYS A 96 9.782 -8.649 -5.002 1.00 0.00 H new