USER MOD reduce.3.24.130724 H: found=0, std=0, add=546, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 545 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 59 GLN : amide:sc= -1.55 K(o=-3.2,f=-1.1) USER MOD Set 1.2: A 62 MET CE :methyl 171:sc= -1.65 (180deg=-1.27) USER MOD Set 2.1: A 17 SER OG : rot -63:sc= 0.405 USER MOD Set 2.2: A 18 ASN : amide:sc= -0.764 K(o=-0.32,f=0.42) USER MOD Set 2.3: A 47 TYR OH : rot 180:sc= 0.0374 USER MOD Set 3.1: A 25 SER OG : rot -170:sc= 0 USER MOD Set 3.2: A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 7 ASN : amide:sc= -0.208 X(o=-0.21,f=0) USER MOD Single : A 8 LYS NZ :NH3+ -145:sc= 0.652 (180deg=0.21!) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl 136:sc= -0.444 (180deg=-3.98!) USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=0.032) USER MOD Single : A 16 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0175) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 HIS : no HE2:sc= -0.87 K(o=-0.87,f=-1.7) USER MOD Single : A 35 ASN : amide:sc= -0.035 X(o=-0.035,f=0) USER MOD Single : A 41 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 46 LYS NZ :NH3+ 163:sc= 0 (180deg=-0.407) USER MOD Single : A 49 LYS NZ :NH3+ -148:sc= -0.0844 (180deg=-0.889) USER MOD Single : A 50 HIS : no HD1:sc= -0.0408 X(o=-0.041,f=-0.32) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 ASN : amide:sc= -0.112 X(o=-0.11,f=-0.014) USER MOD Single : A 55 SER OG : rot 129:sc= 1.25 USER MOD Single : A 61 ASN : amide:sc= -0.356 X(o=-0.36,f=0) USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 HIS : no HD1:sc= -1.08 X(o=-1.1,f=-0.97) USER MOD ----------------------------------------------------------------- ATOM 37 N PRO A 3 -11.786 12.541 -4.498 1.00 0.00 N ATOM 38 CA PRO A 3 -10.949 13.129 -3.423 1.00 0.00 C ATOM 39 C PRO A 3 -9.549 13.472 -3.952 1.00 0.00 C ATOM 40 O PRO A 3 -9.107 12.953 -4.964 1.00 0.00 O ATOM 41 CB PRO A 3 -10.862 12.035 -2.359 1.00 0.00 C ATOM 42 CG PRO A 3 -11.135 10.706 -3.081 1.00 0.00 C ATOM 43 CD PRO A 3 -11.835 11.058 -4.402 1.00 0.00 C ATOM 0 HA PRO A 3 -11.371 14.056 -3.034 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -9.878 12.027 -1.889 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -11.592 12.204 -1.567 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -10.205 10.168 -3.267 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -11.763 10.056 -2.471 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -11.330 10.594 -5.249 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -12.864 10.699 -4.408 1.00 0.00 H new ATOM 51 N ALA A 4 -8.849 14.337 -3.262 1.00 0.00 N ATOM 52 CA ALA A 4 -7.475 14.722 -3.701 1.00 0.00 C ATOM 53 C ALA A 4 -6.531 13.515 -3.612 1.00 0.00 C ATOM 54 O ALA A 4 -5.454 13.530 -4.175 1.00 0.00 O ATOM 55 CB ALA A 4 -6.948 15.844 -2.805 1.00 0.00 C ATOM 0 H ALA A 4 -9.173 14.795 -2.410 1.00 0.00 H new ATOM 0 HA ALA A 4 -7.518 15.065 -4.735 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -5.945 16.125 -3.126 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -7.608 16.709 -2.878 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -6.915 15.499 -1.771 1.00 0.00 H new ATOM 61 N PHE A 5 -6.919 12.471 -2.910 1.00 0.00 N ATOM 62 CA PHE A 5 -6.030 11.276 -2.799 1.00 0.00 C ATOM 63 C PHE A 5 -6.107 10.463 -4.091 1.00 0.00 C ATOM 64 O PHE A 5 -5.103 10.015 -4.610 1.00 0.00 O ATOM 65 CB PHE A 5 -6.467 10.403 -1.622 1.00 0.00 C ATOM 66 CG PHE A 5 -5.422 9.338 -1.387 1.00 0.00 C ATOM 67 CD1 PHE A 5 -4.170 9.689 -0.869 1.00 0.00 C ATOM 68 CD2 PHE A 5 -5.702 8.001 -1.693 1.00 0.00 C ATOM 69 CE1 PHE A 5 -3.198 8.704 -0.656 1.00 0.00 C ATOM 70 CE2 PHE A 5 -4.730 7.015 -1.480 1.00 0.00 C ATOM 71 CZ PHE A 5 -3.477 7.368 -0.961 1.00 0.00 C ATOM 0 H PHE A 5 -7.808 12.400 -2.414 1.00 0.00 H new ATOM 0 HA PHE A 5 -5.005 11.609 -2.634 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -6.592 11.012 -0.727 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -7.433 9.943 -1.832 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -3.954 10.721 -0.633 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -6.668 7.730 -2.093 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -2.232 8.976 -0.256 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -4.946 5.983 -1.716 1.00 0.00 H new ATOM 0 HZ PHE A 5 -2.727 6.608 -0.797 1.00 0.00 H new ATOM 81 N VAL A 6 -7.290 10.277 -4.621 1.00 0.00 N ATOM 82 CA VAL A 6 -7.424 9.505 -5.889 1.00 0.00 C ATOM 83 C VAL A 6 -6.788 10.314 -7.023 1.00 0.00 C ATOM 84 O VAL A 6 -6.273 9.761 -7.976 1.00 0.00 O ATOM 85 CB VAL A 6 -8.907 9.257 -6.190 1.00 0.00 C ATOM 86 CG1 VAL A 6 -9.040 8.403 -7.456 1.00 0.00 C ATOM 87 CG2 VAL A 6 -9.545 8.518 -5.012 1.00 0.00 C ATOM 0 H VAL A 6 -8.165 10.626 -4.230 1.00 0.00 H new ATOM 0 HA VAL A 6 -6.921 8.542 -5.795 1.00 0.00 H new ATOM 0 HB VAL A 6 -9.411 10.212 -6.343 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -10.095 8.228 -7.668 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -8.583 8.925 -8.297 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -8.537 7.448 -7.305 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -10.600 8.340 -5.222 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -9.038 7.564 -4.863 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -9.452 9.123 -4.110 1.00 0.00 H new ATOM 97 N ASN A 7 -6.823 11.621 -6.924 1.00 0.00 N ATOM 98 CA ASN A 7 -6.225 12.476 -7.992 1.00 0.00 C ATOM 99 C ASN A 7 -4.695 12.514 -7.850 1.00 0.00 C ATOM 100 O ASN A 7 -3.982 12.665 -8.826 1.00 0.00 O ATOM 101 CB ASN A 7 -6.782 13.898 -7.875 1.00 0.00 C ATOM 102 CG ASN A 7 -8.183 13.954 -8.491 1.00 0.00 C ATOM 103 OD1 ASN A 7 -8.408 14.662 -9.452 1.00 0.00 O ATOM 104 ND2 ASN A 7 -9.141 13.234 -7.973 1.00 0.00 N ATOM 0 H ASN A 7 -7.242 12.132 -6.147 1.00 0.00 H new ATOM 0 HA ASN A 7 -6.480 12.057 -8.966 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -6.822 14.199 -6.828 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -6.122 14.601 -8.383 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -10.078 13.266 -8.375 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -8.953 12.639 -7.166 1.00 0.00 H new ATOM 111 N LYS A 8 -4.186 12.382 -6.648 1.00 0.00 N ATOM 112 CA LYS A 8 -2.700 12.414 -6.452 1.00 0.00 C ATOM 113 C LYS A 8 -2.112 10.990 -6.553 1.00 0.00 C ATOM 114 O LYS A 8 -0.909 10.816 -6.621 1.00 0.00 O ATOM 115 CB LYS A 8 -2.375 13.043 -5.076 1.00 0.00 C ATOM 116 CG LYS A 8 -2.663 12.052 -3.928 1.00 0.00 C ATOM 117 CD LYS A 8 -2.722 12.770 -2.563 1.00 0.00 C ATOM 118 CE LYS A 8 -1.519 13.716 -2.378 1.00 0.00 C ATOM 119 NZ LYS A 8 -0.235 12.952 -2.450 1.00 0.00 N ATOM 0 H LYS A 8 -4.733 12.254 -5.796 1.00 0.00 H new ATOM 0 HA LYS A 8 -2.247 13.021 -7.236 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.327 13.342 -5.048 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.968 13.947 -4.937 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -3.609 11.543 -4.114 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.888 11.286 -3.904 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -3.649 13.338 -2.488 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.734 12.032 -1.761 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -1.534 14.487 -3.148 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -1.593 14.224 -1.417 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 0.455 13.370 -1.794 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.406 11.960 -2.187 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 0.140 12.994 -3.419 1.00 0.00 H new ATOM 133 N LEU A 9 -2.948 9.978 -6.552 1.00 0.00 N ATOM 134 CA LEU A 9 -2.445 8.576 -6.636 1.00 0.00 C ATOM 135 C LEU A 9 -2.160 8.222 -8.098 1.00 0.00 C ATOM 136 O LEU A 9 -1.268 7.452 -8.396 1.00 0.00 O ATOM 137 CB LEU A 9 -3.516 7.634 -6.070 1.00 0.00 C ATOM 138 CG LEU A 9 -3.041 6.179 -6.142 1.00 0.00 C ATOM 139 CD1 LEU A 9 -1.801 5.998 -5.265 1.00 0.00 C ATOM 140 CD2 LEU A 9 -4.160 5.260 -5.644 1.00 0.00 C ATOM 0 H LEU A 9 -3.963 10.067 -6.496 1.00 0.00 H new ATOM 0 HA LEU A 9 -1.524 8.473 -6.062 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -3.734 7.901 -5.036 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -4.443 7.749 -6.631 1.00 0.00 H new ATOM 0 HG LEU A 9 -2.790 5.927 -7.172 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -1.466 4.962 -5.318 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -1.006 6.655 -5.618 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -2.046 6.247 -4.233 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -3.828 4.223 -5.693 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -4.407 5.514 -4.613 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -5.042 5.388 -6.271 1.00 0.00 H new ATOM 152 N TRP A 10 -2.918 8.775 -9.006 1.00 0.00 N ATOM 153 CA TRP A 10 -2.708 8.478 -10.456 1.00 0.00 C ATOM 154 C TRP A 10 -1.398 9.113 -10.954 1.00 0.00 C ATOM 155 O TRP A 10 -0.979 8.866 -12.069 1.00 0.00 O ATOM 156 CB TRP A 10 -3.881 9.046 -11.259 1.00 0.00 C ATOM 157 CG TRP A 10 -4.991 8.038 -11.376 1.00 0.00 C ATOM 158 CD1 TRP A 10 -6.012 8.135 -12.259 1.00 0.00 C ATOM 159 CD2 TRP A 10 -5.227 6.802 -10.619 1.00 0.00 C ATOM 160 NE1 TRP A 10 -6.854 7.052 -12.099 1.00 0.00 N ATOM 161 CE2 TRP A 10 -6.415 6.202 -11.106 1.00 0.00 C ATOM 162 CE3 TRP A 10 -4.542 6.145 -9.575 1.00 0.00 C ATOM 163 CZ2 TRP A 10 -6.901 5.003 -10.580 1.00 0.00 C ATOM 164 CZ3 TRP A 10 -5.031 4.940 -9.046 1.00 0.00 C ATOM 165 CH2 TRP A 10 -6.206 4.370 -9.548 1.00 0.00 C ATOM 0 H TRP A 10 -3.679 9.424 -8.806 1.00 0.00 H new ATOM 0 HA TRP A 10 -2.647 7.398 -10.590 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -4.254 9.949 -10.776 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -3.540 9.334 -12.253 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -6.147 8.932 -12.975 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -7.699 6.899 -12.649 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -3.633 6.573 -9.179 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -7.810 4.568 -10.970 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -4.496 4.450 -8.246 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -6.575 3.442 -9.138 1.00 0.00 H new ATOM 176 N SER A 11 -0.750 9.933 -10.151 1.00 0.00 N ATOM 177 CA SER A 11 0.520 10.576 -10.605 1.00 0.00 C ATOM 178 C SER A 11 1.733 9.849 -10.009 1.00 0.00 C ATOM 179 O SER A 11 2.746 9.687 -10.664 1.00 0.00 O ATOM 180 CB SER A 11 0.525 12.043 -10.159 1.00 0.00 C ATOM 181 OG SER A 11 0.373 12.879 -11.299 1.00 0.00 O ATOM 0 H SER A 11 -1.048 10.180 -9.207 1.00 0.00 H new ATOM 0 HA SER A 11 0.582 10.518 -11.692 1.00 0.00 H new ATOM 0 HB2 SER A 11 -0.284 12.223 -9.451 1.00 0.00 H new ATOM 0 HB3 SER A 11 1.457 12.276 -9.644 1.00 0.00 H new ATOM 0 HG SER A 11 0.374 13.818 -11.019 1.00 0.00 H new ATOM 187 N MET A 12 1.650 9.425 -8.770 1.00 0.00 N ATOM 188 CA MET A 12 2.812 8.728 -8.134 1.00 0.00 C ATOM 189 C MET A 12 2.889 7.272 -8.611 1.00 0.00 C ATOM 190 O MET A 12 3.966 6.721 -8.756 1.00 0.00 O ATOM 191 CB MET A 12 2.671 8.772 -6.603 1.00 0.00 C ATOM 192 CG MET A 12 1.415 8.010 -6.160 1.00 0.00 C ATOM 193 SD MET A 12 1.849 6.293 -5.769 1.00 0.00 S ATOM 194 CE MET A 12 2.987 6.638 -4.404 1.00 0.00 C ATOM 0 H MET A 12 0.830 9.531 -8.173 1.00 0.00 H new ATOM 0 HA MET A 12 3.730 9.239 -8.425 1.00 0.00 H new ATOM 0 HB2 MET A 12 3.554 8.333 -6.137 1.00 0.00 H new ATOM 0 HB3 MET A 12 2.614 9.807 -6.266 1.00 0.00 H new ATOM 0 HG2 MET A 12 0.974 8.492 -5.287 1.00 0.00 H new ATOM 0 HG3 MET A 12 0.665 8.035 -6.950 1.00 0.00 H new ATOM 0 HE1 MET A 12 2.788 5.950 -3.582 1.00 0.00 H new ATOM 0 HE2 MET A 12 4.014 6.509 -4.745 1.00 0.00 H new ATOM 0 HE3 MET A 12 2.845 7.663 -4.062 1.00 0.00 H new ATOM 204 N VAL A 13 1.764 6.644 -8.852 1.00 0.00 N ATOM 205 CA VAL A 13 1.782 5.221 -9.315 1.00 0.00 C ATOM 206 C VAL A 13 2.510 5.136 -10.659 1.00 0.00 C ATOM 207 O VAL A 13 3.211 4.180 -10.932 1.00 0.00 O ATOM 208 CB VAL A 13 0.346 4.702 -9.459 1.00 0.00 C ATOM 209 CG1 VAL A 13 0.371 3.224 -9.861 1.00 0.00 C ATOM 210 CG2 VAL A 13 -0.378 4.843 -8.121 1.00 0.00 C ATOM 0 H VAL A 13 0.836 7.054 -8.748 1.00 0.00 H new ATOM 0 HA VAL A 13 2.305 4.605 -8.583 1.00 0.00 H new ATOM 0 HB VAL A 13 -0.172 5.280 -10.224 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -0.650 2.857 -9.963 1.00 0.00 H new ATOM 0 HG12 VAL A 13 0.892 3.114 -10.812 1.00 0.00 H new ATOM 0 HG13 VAL A 13 0.889 2.647 -9.095 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -1.399 4.475 -8.219 1.00 0.00 H new ATOM 0 HG22 VAL A 13 0.145 4.262 -7.361 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -0.397 5.892 -7.826 1.00 0.00 H new ATOM 220 N ASN A 14 2.361 6.136 -11.490 1.00 0.00 N ATOM 221 CA ASN A 14 3.057 6.123 -12.808 1.00 0.00 C ATOM 222 C ASN A 14 4.479 6.692 -12.616 1.00 0.00 C ATOM 223 O ASN A 14 5.346 6.002 -12.111 1.00 0.00 O ATOM 224 CB ASN A 14 2.249 6.946 -13.823 1.00 0.00 C ATOM 225 CG ASN A 14 0.966 6.195 -14.185 1.00 0.00 C ATOM 226 OD1 ASN A 14 -0.019 6.277 -13.479 1.00 0.00 O ATOM 227 ND2 ASN A 14 0.938 5.461 -15.263 1.00 0.00 N ATOM 0 H ASN A 14 1.787 6.960 -11.311 1.00 0.00 H new ATOM 0 HA ASN A 14 3.137 5.107 -13.195 1.00 0.00 H new ATOM 0 HB2 ASN A 14 2.005 7.922 -13.404 1.00 0.00 H new ATOM 0 HB3 ASN A 14 2.844 7.123 -14.719 1.00 0.00 H new ATOM 0 HD21 ASN A 14 0.088 4.955 -15.514 1.00 0.00 H new ATOM 0 HD22 ASN A 14 1.766 5.393 -15.855 1.00 0.00 H new ATOM 234 N ASP A 15 4.730 7.935 -12.983 1.00 0.00 N ATOM 235 CA ASP A 15 6.090 8.526 -12.795 1.00 0.00 C ATOM 236 C ASP A 15 7.142 7.693 -13.538 1.00 0.00 C ATOM 237 O ASP A 15 6.917 6.549 -13.884 1.00 0.00 O ATOM 238 CB ASP A 15 6.424 8.557 -11.302 1.00 0.00 C ATOM 239 CG ASP A 15 7.365 9.729 -11.013 1.00 0.00 C ATOM 240 OD1 ASP A 15 7.204 10.762 -11.642 1.00 0.00 O ATOM 241 OD2 ASP A 15 8.230 9.573 -10.167 1.00 0.00 O ATOM 0 H ASP A 15 4.045 8.561 -13.405 1.00 0.00 H new ATOM 0 HA ASP A 15 6.096 9.539 -13.198 1.00 0.00 H new ATOM 0 HB2 ASP A 15 5.510 8.658 -10.716 1.00 0.00 H new ATOM 0 HB3 ASP A 15 6.892 7.619 -11.004 1.00 0.00 H new ATOM 246 N LYS A 16 8.292 8.267 -13.785 1.00 0.00 N ATOM 247 CA LYS A 16 9.368 7.520 -14.498 1.00 0.00 C ATOM 248 C LYS A 16 10.271 6.824 -13.472 1.00 0.00 C ATOM 249 O LYS A 16 10.705 5.705 -13.674 1.00 0.00 O ATOM 250 CB LYS A 16 10.197 8.497 -15.341 1.00 0.00 C ATOM 251 CG LYS A 16 9.808 8.367 -16.816 1.00 0.00 C ATOM 252 CD LYS A 16 10.272 7.010 -17.349 1.00 0.00 C ATOM 253 CE LYS A 16 9.322 6.541 -18.453 1.00 0.00 C ATOM 254 NZ LYS A 16 9.477 7.416 -19.649 1.00 0.00 N ATOM 0 H LYS A 16 8.531 9.223 -13.522 1.00 0.00 H new ATOM 0 HA LYS A 16 8.922 6.771 -15.152 1.00 0.00 H new ATOM 0 HB2 LYS A 16 10.030 9.519 -15.000 1.00 0.00 H new ATOM 0 HB3 LYS A 16 11.260 8.289 -15.216 1.00 0.00 H new ATOM 0 HG2 LYS A 16 8.728 8.464 -16.928 1.00 0.00 H new ATOM 0 HG3 LYS A 16 10.262 9.171 -17.395 1.00 0.00 H new ATOM 0 HD2 LYS A 16 11.287 7.088 -17.738 1.00 0.00 H new ATOM 0 HD3 LYS A 16 10.296 6.279 -16.541 1.00 0.00 H new ATOM 0 HE2 LYS A 16 9.537 5.506 -18.717 1.00 0.00 H new ATOM 0 HE3 LYS A 16 8.292 6.572 -18.098 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 8.881 7.056 -20.422 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 9.186 8.385 -19.410 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 10.472 7.418 -19.951 1.00 0.00 H new ATOM 268 N SER A 17 10.563 7.487 -12.380 1.00 0.00 N ATOM 269 CA SER A 17 11.448 6.880 -11.339 1.00 0.00 C ATOM 270 C SER A 17 10.695 5.787 -10.574 1.00 0.00 C ATOM 271 O SER A 17 11.289 4.842 -10.092 1.00 0.00 O ATOM 272 CB SER A 17 11.903 7.966 -10.362 1.00 0.00 C ATOM 273 OG SER A 17 10.811 8.338 -9.531 1.00 0.00 O ATOM 0 H SER A 17 10.225 8.425 -12.165 1.00 0.00 H new ATOM 0 HA SER A 17 12.316 6.436 -11.827 1.00 0.00 H new ATOM 0 HB2 SER A 17 12.730 7.600 -9.753 1.00 0.00 H new ATOM 0 HB3 SER A 17 12.270 8.834 -10.910 1.00 0.00 H new ATOM 0 HG SER A 17 10.101 8.731 -10.080 1.00 0.00 H new ATOM 279 N ASN A 18 9.397 5.911 -10.453 1.00 0.00 N ATOM 280 CA ASN A 18 8.607 4.878 -9.709 1.00 0.00 C ATOM 281 C ASN A 18 8.145 3.771 -10.668 1.00 0.00 C ATOM 282 O ASN A 18 7.756 2.701 -10.239 1.00 0.00 O ATOM 283 CB ASN A 18 7.372 5.521 -9.062 1.00 0.00 C ATOM 284 CG ASN A 18 7.759 6.831 -8.367 1.00 0.00 C ATOM 285 OD1 ASN A 18 8.826 6.939 -7.797 1.00 0.00 O ATOM 286 ND2 ASN A 18 6.927 7.838 -8.391 1.00 0.00 N ATOM 0 H ASN A 18 8.849 6.681 -10.836 1.00 0.00 H new ATOM 0 HA ASN A 18 9.245 4.450 -8.936 1.00 0.00 H new ATOM 0 HB2 ASN A 18 6.614 5.714 -9.821 1.00 0.00 H new ATOM 0 HB3 ASN A 18 6.932 4.834 -8.339 1.00 0.00 H new ATOM 0 HD21 ASN A 18 7.174 8.714 -7.931 1.00 0.00 H new ATOM 0 HD22 ASN A 18 6.031 7.748 -8.870 1.00 0.00 H new ATOM 293 N GLU A 19 8.172 4.018 -11.957 1.00 0.00 N ATOM 294 CA GLU A 19 7.722 2.983 -12.939 1.00 0.00 C ATOM 295 C GLU A 19 8.526 1.687 -12.756 1.00 0.00 C ATOM 296 O GLU A 19 8.004 0.599 -12.914 1.00 0.00 O ATOM 297 CB GLU A 19 7.927 3.518 -14.364 1.00 0.00 C ATOM 298 CG GLU A 19 6.683 3.233 -15.207 1.00 0.00 C ATOM 299 CD GLU A 19 6.760 4.018 -16.518 1.00 0.00 C ATOM 300 OE1 GLU A 19 7.070 5.197 -16.464 1.00 0.00 O ATOM 301 OE2 GLU A 19 6.507 3.426 -17.555 1.00 0.00 O ATOM 0 H GLU A 19 8.488 4.895 -12.371 1.00 0.00 H new ATOM 0 HA GLU A 19 6.667 2.767 -12.771 1.00 0.00 H new ATOM 0 HB2 GLU A 19 8.121 4.590 -14.336 1.00 0.00 H new ATOM 0 HB3 GLU A 19 8.800 3.048 -14.817 1.00 0.00 H new ATOM 0 HG2 GLU A 19 6.609 2.166 -15.415 1.00 0.00 H new ATOM 0 HG3 GLU A 19 5.786 3.514 -14.656 1.00 0.00 H new ATOM 308 N LYS A 20 9.789 1.797 -12.435 1.00 0.00 N ATOM 309 CA LYS A 20 10.633 0.577 -12.254 1.00 0.00 C ATOM 310 C LYS A 20 10.183 -0.198 -11.011 1.00 0.00 C ATOM 311 O LYS A 20 10.269 -1.412 -10.968 1.00 0.00 O ATOM 312 CB LYS A 20 12.097 0.991 -12.093 1.00 0.00 C ATOM 313 CG LYS A 20 13.007 -0.100 -12.670 1.00 0.00 C ATOM 314 CD LYS A 20 14.159 0.549 -13.441 1.00 0.00 C ATOM 315 CE LYS A 20 14.638 -0.399 -14.541 1.00 0.00 C ATOM 316 NZ LYS A 20 15.530 0.342 -15.475 1.00 0.00 N ATOM 0 H LYS A 20 10.274 2.682 -12.290 1.00 0.00 H new ATOM 0 HA LYS A 20 10.525 -0.063 -13.130 1.00 0.00 H new ATOM 0 HB2 LYS A 20 12.276 1.936 -12.605 1.00 0.00 H new ATOM 0 HB3 LYS A 20 12.327 1.150 -11.039 1.00 0.00 H new ATOM 0 HG2 LYS A 20 13.399 -0.723 -11.867 1.00 0.00 H new ATOM 0 HG3 LYS A 20 12.436 -0.753 -13.330 1.00 0.00 H new ATOM 0 HD2 LYS A 20 13.832 1.493 -13.877 1.00 0.00 H new ATOM 0 HD3 LYS A 20 14.980 0.779 -12.762 1.00 0.00 H new ATOM 0 HE2 LYS A 20 15.171 -1.243 -14.103 1.00 0.00 H new ATOM 0 HE3 LYS A 20 13.785 -0.807 -15.082 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 15.858 -0.300 -16.225 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 15.006 1.133 -15.901 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 16.350 0.711 -14.952 1.00 0.00 H new ATOM 330 N PHE A 21 9.708 0.488 -10.002 1.00 0.00 N ATOM 331 CA PHE A 21 9.256 -0.215 -8.763 1.00 0.00 C ATOM 332 C PHE A 21 7.743 -0.431 -8.827 1.00 0.00 C ATOM 333 O PHE A 21 7.276 -1.526 -9.082 1.00 0.00 O ATOM 334 CB PHE A 21 9.617 0.628 -7.536 1.00 0.00 C ATOM 335 CG PHE A 21 11.117 0.780 -7.464 1.00 0.00 C ATOM 336 CD1 PHE A 21 11.918 -0.323 -7.144 1.00 0.00 C ATOM 337 CD2 PHE A 21 11.706 2.022 -7.723 1.00 0.00 C ATOM 338 CE1 PHE A 21 13.309 -0.181 -7.083 1.00 0.00 C ATOM 339 CE2 PHE A 21 13.096 2.165 -7.661 1.00 0.00 C ATOM 340 CZ PHE A 21 13.898 1.062 -7.342 1.00 0.00 C ATOM 0 H PHE A 21 9.614 1.503 -9.983 1.00 0.00 H new ATOM 0 HA PHE A 21 9.752 -1.183 -8.686 1.00 0.00 H new ATOM 0 HB2 PHE A 21 9.143 1.607 -7.600 1.00 0.00 H new ATOM 0 HB3 PHE A 21 9.244 0.152 -6.630 1.00 0.00 H new ATOM 0 HD1 PHE A 21 11.463 -1.282 -6.945 1.00 0.00 H new ATOM 0 HD2 PHE A 21 11.087 2.871 -7.971 1.00 0.00 H new ATOM 0 HE1 PHE A 21 13.928 -1.031 -6.836 1.00 0.00 H new ATOM 0 HE2 PHE A 21 13.550 3.125 -7.859 1.00 0.00 H new ATOM 0 HZ PHE A 21 14.972 1.171 -7.296 1.00 0.00 H new ATOM 350 N ILE A 22 6.974 0.605 -8.604 1.00 0.00 N ATOM 351 CA ILE A 22 5.488 0.468 -8.659 1.00 0.00 C ATOM 352 C ILE A 22 5.019 0.644 -10.108 1.00 0.00 C ATOM 353 O ILE A 22 5.337 1.626 -10.754 1.00 0.00 O ATOM 354 CB ILE A 22 4.840 1.529 -7.752 1.00 0.00 C ATOM 355 CG1 ILE A 22 3.322 1.328 -7.738 1.00 0.00 C ATOM 356 CG2 ILE A 22 5.157 2.944 -8.258 1.00 0.00 C ATOM 357 CD1 ILE A 22 2.698 2.229 -6.670 1.00 0.00 C ATOM 0 H ILE A 22 7.313 1.542 -8.386 1.00 0.00 H new ATOM 0 HA ILE A 22 5.192 -0.520 -8.307 1.00 0.00 H new ATOM 0 HB ILE A 22 5.243 1.418 -6.745 1.00 0.00 H new ATOM 0 HG12 ILE A 22 2.904 1.563 -8.717 1.00 0.00 H new ATOM 0 HG13 ILE A 22 3.084 0.284 -7.533 1.00 0.00 H new ATOM 0 HG21 ILE A 22 4.689 3.678 -7.602 1.00 0.00 H new ATOM 0 HG22 ILE A 22 6.236 3.096 -8.261 1.00 0.00 H new ATOM 0 HG23 ILE A 22 4.771 3.063 -9.270 1.00 0.00 H new ATOM 0 HD11 ILE A 22 1.617 2.086 -6.660 1.00 0.00 H new ATOM 0 HD12 ILE A 22 3.107 1.972 -5.693 1.00 0.00 H new ATOM 0 HD13 ILE A 22 2.924 3.271 -6.896 1.00 0.00 H new ATOM 369 N HIS A 23 4.270 -0.299 -10.621 1.00 0.00 N ATOM 370 CA HIS A 23 3.785 -0.186 -12.027 1.00 0.00 C ATOM 371 C HIS A 23 2.369 -0.762 -12.142 1.00 0.00 C ATOM 372 O HIS A 23 1.899 -1.467 -11.266 1.00 0.00 O ATOM 373 CB HIS A 23 4.733 -0.952 -12.961 1.00 0.00 C ATOM 374 CG HIS A 23 4.797 -2.404 -12.560 1.00 0.00 C ATOM 375 ND1 HIS A 23 5.375 -2.821 -11.371 1.00 0.00 N ATOM 376 CD2 HIS A 23 4.354 -3.547 -13.181 1.00 0.00 C ATOM 377 CE1 HIS A 23 5.264 -4.162 -11.315 1.00 0.00 C ATOM 378 NE2 HIS A 23 4.650 -4.654 -12.394 1.00 0.00 N ATOM 0 H HIS A 23 3.974 -1.141 -10.126 1.00 0.00 H new ATOM 0 HA HIS A 23 3.764 0.865 -12.314 1.00 0.00 H new ATOM 0 HB2 HIS A 23 4.388 -0.866 -13.991 1.00 0.00 H new ATOM 0 HB3 HIS A 23 5.729 -0.512 -12.921 1.00 0.00 H new ATOM 0 HD1 HIS A 23 5.806 -2.222 -10.667 1.00 0.00 H new ATOM 0 HD2 HIS A 23 3.852 -3.580 -14.136 1.00 0.00 H new ATOM 0 HE1 HIS A 23 5.627 -4.766 -10.497 1.00 0.00 H new ATOM 386 N TRP A 24 1.697 -0.472 -13.226 1.00 0.00 N ATOM 387 CA TRP A 24 0.319 -0.998 -13.426 1.00 0.00 C ATOM 388 C TRP A 24 0.414 -2.464 -13.853 1.00 0.00 C ATOM 389 O TRP A 24 1.429 -2.899 -14.362 1.00 0.00 O ATOM 390 CB TRP A 24 -0.383 -0.194 -14.527 1.00 0.00 C ATOM 391 CG TRP A 24 -0.673 1.196 -14.044 1.00 0.00 C ATOM 392 CD1 TRP A 24 0.224 2.027 -13.461 1.00 0.00 C ATOM 393 CD2 TRP A 24 -1.929 1.933 -14.104 1.00 0.00 C ATOM 394 NE1 TRP A 24 -0.405 3.221 -13.155 1.00 0.00 N ATOM 395 CE2 TRP A 24 -1.732 3.212 -13.532 1.00 0.00 C ATOM 396 CE3 TRP A 24 -3.211 1.617 -14.592 1.00 0.00 C ATOM 397 CZ2 TRP A 24 -2.766 4.144 -13.448 1.00 0.00 C ATOM 398 CZ3 TRP A 24 -4.254 2.553 -14.510 1.00 0.00 C ATOM 399 CH2 TRP A 24 -4.032 3.814 -13.939 1.00 0.00 C ATOM 0 H TRP A 24 2.049 0.111 -13.985 1.00 0.00 H new ATOM 0 HA TRP A 24 -0.250 -0.912 -12.500 1.00 0.00 H new ATOM 0 HB2 TRP A 24 0.246 -0.155 -15.417 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -1.311 -0.689 -14.814 1.00 0.00 H new ATOM 0 HD1 TRP A 24 1.261 1.795 -13.267 1.00 0.00 H new ATOM 0 HE1 TRP A 24 0.056 4.012 -12.705 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -3.393 0.648 -15.032 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -2.590 5.114 -13.007 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -5.233 2.300 -14.889 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -4.839 4.530 -13.879 1.00 0.00 H new ATOM 410 N SER A 25 -0.633 -3.225 -13.657 1.00 0.00 N ATOM 411 CA SER A 25 -0.600 -4.665 -14.057 1.00 0.00 C ATOM 412 C SER A 25 -0.362 -4.769 -15.567 1.00 0.00 C ATOM 413 O SER A 25 0.699 -5.168 -16.011 1.00 0.00 O ATOM 414 CB SER A 25 -1.935 -5.322 -13.705 1.00 0.00 C ATOM 415 OG SER A 25 -1.817 -5.980 -12.450 1.00 0.00 O ATOM 0 H SER A 25 -1.509 -2.912 -13.238 1.00 0.00 H new ATOM 0 HA SER A 25 0.206 -5.172 -13.526 1.00 0.00 H new ATOM 0 HB2 SER A 25 -2.723 -4.571 -13.662 1.00 0.00 H new ATOM 0 HB3 SER A 25 -2.217 -6.036 -14.478 1.00 0.00 H new ATOM 0 HG SER A 25 -2.612 -6.531 -12.294 1.00 0.00 H new ATOM 468 N SER A 30 -5.305 -2.209 -11.102 1.00 0.00 N ATOM 469 CA SER A 30 -4.499 -3.234 -10.368 1.00 0.00 C ATOM 470 C SER A 30 -3.058 -2.742 -10.185 1.00 0.00 C ATOM 471 O SER A 30 -2.251 -2.819 -11.093 1.00 0.00 O ATOM 472 CB SER A 30 -4.491 -4.538 -11.166 1.00 0.00 C ATOM 473 OG SER A 30 -4.037 -5.597 -10.333 1.00 0.00 O ATOM 0 HA SER A 30 -4.945 -3.402 -9.388 1.00 0.00 H new ATOM 0 HB2 SER A 30 -5.492 -4.756 -11.538 1.00 0.00 H new ATOM 0 HB3 SER A 30 -3.842 -4.441 -12.036 1.00 0.00 H new ATOM 0 HG SER A 30 -4.032 -6.434 -10.842 1.00 0.00 H new ATOM 479 N ILE A 31 -2.725 -2.253 -9.014 1.00 0.00 N ATOM 480 CA ILE A 31 -1.328 -1.773 -8.773 1.00 0.00 C ATOM 481 C ILE A 31 -0.510 -2.923 -8.183 1.00 0.00 C ATOM 482 O ILE A 31 -0.950 -3.603 -7.274 1.00 0.00 O ATOM 483 CB ILE A 31 -1.333 -0.583 -7.806 1.00 0.00 C ATOM 484 CG1 ILE A 31 -2.297 0.489 -8.318 1.00 0.00 C ATOM 485 CG2 ILE A 31 0.076 0.005 -7.719 1.00 0.00 C ATOM 486 CD1 ILE A 31 -2.646 1.449 -7.179 1.00 0.00 C ATOM 0 H ILE A 31 -3.357 -2.166 -8.218 1.00 0.00 H new ATOM 0 HA ILE A 31 -0.886 -1.447 -9.714 1.00 0.00 H new ATOM 0 HB ILE A 31 -1.653 -0.919 -6.820 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -1.843 1.037 -9.143 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -3.203 0.023 -8.705 1.00 0.00 H new ATOM 0 HG21 ILE A 31 0.075 0.851 -7.032 1.00 0.00 H new ATOM 0 HG22 ILE A 31 0.766 -0.756 -7.356 1.00 0.00 H new ATOM 0 HG23 ILE A 31 0.392 0.340 -8.707 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -3.333 2.213 -7.544 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -3.118 0.895 -6.368 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -1.736 1.925 -6.812 1.00 0.00 H new ATOM 498 N VAL A 32 0.669 -3.161 -8.705 1.00 0.00 N ATOM 499 CA VAL A 32 1.507 -4.286 -8.188 1.00 0.00 C ATOM 500 C VAL A 32 2.798 -3.749 -7.563 1.00 0.00 C ATOM 501 O VAL A 32 3.410 -2.828 -8.070 1.00 0.00 O ATOM 502 CB VAL A 32 1.858 -5.229 -9.344 1.00 0.00 C ATOM 503 CG1 VAL A 32 2.549 -6.476 -8.790 1.00 0.00 C ATOM 504 CG2 VAL A 32 0.577 -5.637 -10.089 1.00 0.00 C ATOM 0 H VAL A 32 1.086 -2.625 -9.466 1.00 0.00 H new ATOM 0 HA VAL A 32 0.943 -4.824 -7.425 1.00 0.00 H new ATOM 0 HB VAL A 32 2.527 -4.719 -10.037 1.00 0.00 H new ATOM 0 HG11 VAL A 32 2.799 -7.148 -9.611 1.00 0.00 H new ATOM 0 HG12 VAL A 32 3.461 -6.185 -8.268 1.00 0.00 H new ATOM 0 HG13 VAL A 32 1.880 -6.985 -8.096 1.00 0.00 H new ATOM 0 HG21 VAL A 32 0.831 -6.307 -10.910 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -0.098 -6.146 -9.401 1.00 0.00 H new ATOM 0 HG23 VAL A 32 0.088 -4.747 -10.485 1.00 0.00 H new ATOM 514 N VAL A 33 3.218 -4.330 -6.465 1.00 0.00 N ATOM 515 CA VAL A 33 4.473 -3.875 -5.796 1.00 0.00 C ATOM 516 C VAL A 33 5.468 -5.045 -5.744 1.00 0.00 C ATOM 517 O VAL A 33 5.369 -5.895 -4.879 1.00 0.00 O ATOM 518 CB VAL A 33 4.153 -3.403 -4.372 1.00 0.00 C ATOM 519 CG1 VAL A 33 5.432 -2.902 -3.687 1.00 0.00 C ATOM 520 CG2 VAL A 33 3.131 -2.265 -4.435 1.00 0.00 C ATOM 0 H VAL A 33 2.741 -5.104 -6.003 1.00 0.00 H new ATOM 0 HA VAL A 33 4.911 -3.049 -6.356 1.00 0.00 H new ATOM 0 HB VAL A 33 3.744 -4.236 -3.800 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.197 -2.569 -2.676 1.00 0.00 H new ATOM 0 HG12 VAL A 33 6.161 -3.711 -3.642 1.00 0.00 H new ATOM 0 HG13 VAL A 33 5.848 -2.070 -4.256 1.00 0.00 H new ATOM 0 HG21 VAL A 33 2.901 -1.926 -3.425 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.544 -1.436 -5.010 1.00 0.00 H new ATOM 0 HG23 VAL A 33 2.219 -2.621 -4.915 1.00 0.00 H new ATOM 530 N PRO A 34 6.400 -5.050 -6.675 1.00 0.00 N ATOM 531 CA PRO A 34 7.390 -6.153 -6.673 1.00 0.00 C ATOM 532 C PRO A 34 8.506 -5.872 -5.663 1.00 0.00 C ATOM 533 O PRO A 34 9.146 -6.782 -5.171 1.00 0.00 O ATOM 534 CB PRO A 34 7.949 -6.178 -8.096 1.00 0.00 C ATOM 535 CG PRO A 34 7.708 -4.776 -8.678 1.00 0.00 C ATOM 536 CD PRO A 34 6.579 -4.146 -7.845 1.00 0.00 C ATOM 0 HA PRO A 34 6.944 -7.106 -6.388 1.00 0.00 H new ATOM 0 HB2 PRO A 34 9.012 -6.420 -8.092 1.00 0.00 H new ATOM 0 HB3 PRO A 34 7.451 -6.939 -8.696 1.00 0.00 H new ATOM 0 HG2 PRO A 34 8.614 -4.172 -8.623 1.00 0.00 H new ATOM 0 HG3 PRO A 34 7.428 -4.835 -9.730 1.00 0.00 H new ATOM 0 HD2 PRO A 34 6.842 -3.137 -7.526 1.00 0.00 H new ATOM 0 HD3 PRO A 34 5.660 -4.067 -8.425 1.00 0.00 H new ATOM 544 N ASN A 35 8.749 -4.619 -5.352 1.00 0.00 N ATOM 545 CA ASN A 35 9.831 -4.287 -4.377 1.00 0.00 C ATOM 546 C ASN A 35 9.396 -3.120 -3.481 1.00 0.00 C ATOM 547 O ASN A 35 9.825 -1.995 -3.656 1.00 0.00 O ATOM 548 CB ASN A 35 11.102 -3.902 -5.139 1.00 0.00 C ATOM 549 CG ASN A 35 11.897 -5.164 -5.479 1.00 0.00 C ATOM 550 OD1 ASN A 35 12.819 -5.523 -4.774 1.00 0.00 O ATOM 551 ND2 ASN A 35 11.577 -5.857 -6.537 1.00 0.00 N ATOM 0 H ASN A 35 8.245 -3.817 -5.731 1.00 0.00 H new ATOM 0 HA ASN A 35 10.027 -5.158 -3.752 1.00 0.00 H new ATOM 0 HB2 ASN A 35 10.843 -3.366 -6.052 1.00 0.00 H new ATOM 0 HB3 ASN A 35 11.710 -3.228 -4.536 1.00 0.00 H new ATOM 0 HD21 ASN A 35 12.101 -6.700 -6.772 1.00 0.00 H new ATOM 0 HD22 ASN A 35 10.803 -5.556 -7.129 1.00 0.00 H new ATOM 558 N ARG A 36 8.560 -3.391 -2.509 1.00 0.00 N ATOM 559 CA ARG A 36 8.103 -2.314 -1.578 1.00 0.00 C ATOM 560 C ARG A 36 9.294 -1.797 -0.755 1.00 0.00 C ATOM 561 O ARG A 36 9.219 -0.752 -0.137 1.00 0.00 O ATOM 562 CB ARG A 36 7.042 -2.884 -0.631 1.00 0.00 C ATOM 563 CG ARG A 36 6.461 -1.764 0.236 1.00 0.00 C ATOM 564 CD ARG A 36 5.429 -2.350 1.202 1.00 0.00 C ATOM 565 NE ARG A 36 6.050 -3.462 1.976 1.00 0.00 N ATOM 566 CZ ARG A 36 6.439 -3.265 3.206 1.00 0.00 C ATOM 567 NH1 ARG A 36 7.537 -2.602 3.444 1.00 0.00 N ATOM 568 NH2 ARG A 36 5.732 -3.731 4.199 1.00 0.00 N ATOM 0 H ARG A 36 8.173 -4.316 -2.320 1.00 0.00 H new ATOM 0 HA ARG A 36 7.681 -1.491 -2.155 1.00 0.00 H new ATOM 0 HB2 ARG A 36 6.247 -3.360 -1.206 1.00 0.00 H new ATOM 0 HB3 ARG A 36 7.483 -3.654 0.002 1.00 0.00 H new ATOM 0 HG2 ARG A 36 7.257 -1.271 0.793 1.00 0.00 H new ATOM 0 HG3 ARG A 36 5.996 -1.006 -0.394 1.00 0.00 H new ATOM 0 HD2 ARG A 36 5.070 -1.576 1.881 1.00 0.00 H new ATOM 0 HD3 ARG A 36 4.564 -2.716 0.649 1.00 0.00 H new ATOM 0 HE ARG A 36 6.171 -4.378 1.544 1.00 0.00 H new ATOM 0 HH11 ARG A 36 8.091 -2.238 2.669 1.00 0.00 H new ATOM 0 HH12 ARG A 36 7.841 -2.448 4.405 1.00 0.00 H new ATOM 0 HH21 ARG A 36 4.874 -4.250 4.014 1.00 0.00 H new ATOM 0 HH22 ARG A 36 6.038 -3.576 5.160 1.00 0.00 H new ATOM 582 N GLU A 37 10.385 -2.526 -0.732 1.00 0.00 N ATOM 583 CA GLU A 37 11.572 -2.091 0.056 1.00 0.00 C ATOM 584 C GLU A 37 12.177 -0.821 -0.556 1.00 0.00 C ATOM 585 O GLU A 37 12.118 0.243 0.029 1.00 0.00 O ATOM 586 CB GLU A 37 12.612 -3.215 0.057 1.00 0.00 C ATOM 587 CG GLU A 37 13.775 -2.842 0.975 1.00 0.00 C ATOM 588 CD GLU A 37 15.040 -3.567 0.512 1.00 0.00 C ATOM 589 OE1 GLU A 37 15.661 -3.093 -0.425 1.00 0.00 O ATOM 590 OE2 GLU A 37 15.367 -4.584 1.103 1.00 0.00 O ATOM 0 H GLU A 37 10.500 -3.409 -1.230 1.00 0.00 H new ATOM 0 HA GLU A 37 11.267 -1.872 1.079 1.00 0.00 H new ATOM 0 HB2 GLU A 37 12.155 -4.146 0.393 1.00 0.00 H new ATOM 0 HB3 GLU A 37 12.977 -3.387 -0.956 1.00 0.00 H new ATOM 0 HG2 GLU A 37 13.934 -1.764 0.959 1.00 0.00 H new ATOM 0 HG3 GLU A 37 13.542 -3.115 2.004 1.00 0.00 H new ATOM 597 N ARG A 38 12.761 -0.925 -1.724 1.00 0.00 N ATOM 598 CA ARG A 38 13.379 0.274 -2.371 1.00 0.00 C ATOM 599 C ARG A 38 12.297 1.307 -2.709 1.00 0.00 C ATOM 600 O ARG A 38 12.562 2.493 -2.773 1.00 0.00 O ATOM 601 CB ARG A 38 14.097 -0.147 -3.656 1.00 0.00 C ATOM 602 CG ARG A 38 15.167 0.891 -4.007 1.00 0.00 C ATOM 603 CD ARG A 38 16.364 0.197 -4.664 1.00 0.00 C ATOM 604 NE ARG A 38 17.129 1.189 -5.473 1.00 0.00 N ATOM 605 CZ ARG A 38 18.030 0.784 -6.326 1.00 0.00 C ATOM 606 NH1 ARG A 38 19.091 0.151 -5.905 1.00 0.00 N ATOM 607 NH2 ARG A 38 17.871 1.011 -7.602 1.00 0.00 N ATOM 0 H ARG A 38 12.837 -1.790 -2.259 1.00 0.00 H new ATOM 0 HA ARG A 38 14.095 0.718 -1.680 1.00 0.00 H new ATOM 0 HB2 ARG A 38 14.555 -1.127 -3.525 1.00 0.00 H new ATOM 0 HB3 ARG A 38 13.381 -0.237 -4.473 1.00 0.00 H new ATOM 0 HG2 ARG A 38 14.753 1.640 -4.682 1.00 0.00 H new ATOM 0 HG3 ARG A 38 15.488 1.416 -3.107 1.00 0.00 H new ATOM 0 HD2 ARG A 38 17.008 -0.241 -3.901 1.00 0.00 H new ATOM 0 HD3 ARG A 38 16.021 -0.620 -5.299 1.00 0.00 H new ATOM 0 HE ARG A 38 16.948 2.186 -5.359 1.00 0.00 H new ATOM 0 HH11 ARG A 38 19.217 -0.028 -4.909 1.00 0.00 H new ATOM 0 HH12 ARG A 38 19.795 -0.165 -6.572 1.00 0.00 H new ATOM 0 HH21 ARG A 38 17.042 1.505 -7.933 1.00 0.00 H new ATOM 0 HH22 ARG A 38 18.576 0.694 -8.268 1.00 0.00 H new ATOM 621 N PHE A 39 11.083 0.868 -2.930 1.00 0.00 N ATOM 622 CA PHE A 39 9.979 1.821 -3.268 1.00 0.00 C ATOM 623 C PHE A 39 9.790 2.816 -2.111 1.00 0.00 C ATOM 624 O PHE A 39 9.967 4.007 -2.269 1.00 0.00 O ATOM 625 CB PHE A 39 8.681 1.016 -3.508 1.00 0.00 C ATOM 626 CG PHE A 39 7.465 1.928 -3.535 1.00 0.00 C ATOM 627 CD1 PHE A 39 7.141 2.639 -4.696 1.00 0.00 C ATOM 628 CD2 PHE A 39 6.668 2.056 -2.389 1.00 0.00 C ATOM 629 CE1 PHE A 39 6.019 3.476 -4.712 1.00 0.00 C ATOM 630 CE2 PHE A 39 5.547 2.893 -2.407 1.00 0.00 C ATOM 631 CZ PHE A 39 5.221 3.603 -3.569 1.00 0.00 C ATOM 0 H PHE A 39 10.807 -0.113 -2.891 1.00 0.00 H new ATOM 0 HA PHE A 39 10.226 2.380 -4.170 1.00 0.00 H new ATOM 0 HB2 PHE A 39 8.754 0.476 -4.452 1.00 0.00 H new ATOM 0 HB3 PHE A 39 8.562 0.270 -2.722 1.00 0.00 H new ATOM 0 HD1 PHE A 39 7.756 2.542 -5.579 1.00 0.00 H new ATOM 0 HD2 PHE A 39 6.919 1.509 -1.492 1.00 0.00 H new ATOM 0 HE1 PHE A 39 5.769 4.025 -5.608 1.00 0.00 H new ATOM 0 HE2 PHE A 39 4.933 2.992 -1.524 1.00 0.00 H new ATOM 0 HZ PHE A 39 4.355 4.248 -3.583 1.00 0.00 H new ATOM 641 N VAL A 40 9.413 2.326 -0.959 1.00 0.00 N ATOM 642 CA VAL A 40 9.182 3.225 0.215 1.00 0.00 C ATOM 643 C VAL A 40 10.407 4.118 0.456 1.00 0.00 C ATOM 644 O VAL A 40 10.289 5.219 0.955 1.00 0.00 O ATOM 645 CB VAL A 40 8.911 2.370 1.466 1.00 0.00 C ATOM 646 CG1 VAL A 40 8.665 3.273 2.688 1.00 0.00 C ATOM 647 CG2 VAL A 40 7.676 1.492 1.232 1.00 0.00 C ATOM 0 H VAL A 40 9.254 1.335 -0.778 1.00 0.00 H new ATOM 0 HA VAL A 40 8.321 3.862 0.010 1.00 0.00 H new ATOM 0 HB VAL A 40 9.782 1.742 1.655 1.00 0.00 H new ATOM 0 HG11 VAL A 40 8.475 2.654 3.565 1.00 0.00 H new ATOM 0 HG12 VAL A 40 9.544 3.893 2.865 1.00 0.00 H new ATOM 0 HG13 VAL A 40 7.802 3.912 2.500 1.00 0.00 H new ATOM 0 HG21 VAL A 40 7.486 0.888 2.119 1.00 0.00 H new ATOM 0 HG22 VAL A 40 6.812 2.125 1.033 1.00 0.00 H new ATOM 0 HG23 VAL A 40 7.851 0.838 0.378 1.00 0.00 H new ATOM 657 N GLN A 41 11.576 3.642 0.116 1.00 0.00 N ATOM 658 CA GLN A 41 12.814 4.447 0.340 1.00 0.00 C ATOM 659 C GLN A 41 12.814 5.709 -0.532 1.00 0.00 C ATOM 660 O GLN A 41 12.883 6.814 -0.025 1.00 0.00 O ATOM 661 CB GLN A 41 14.043 3.598 0.005 1.00 0.00 C ATOM 662 CG GLN A 41 15.229 4.072 0.847 1.00 0.00 C ATOM 663 CD GLN A 41 16.471 3.251 0.495 1.00 0.00 C ATOM 664 OE1 GLN A 41 17.049 3.425 -0.560 1.00 0.00 O ATOM 665 NE2 GLN A 41 16.911 2.357 1.338 1.00 0.00 N ATOM 0 H GLN A 41 11.728 2.727 -0.309 1.00 0.00 H new ATOM 0 HA GLN A 41 12.843 4.750 1.387 1.00 0.00 H new ATOM 0 HB2 GLN A 41 13.838 2.546 0.204 1.00 0.00 H new ATOM 0 HB3 GLN A 41 14.279 3.681 -1.056 1.00 0.00 H new ATOM 0 HG2 GLN A 41 15.417 5.130 0.665 1.00 0.00 H new ATOM 0 HG3 GLN A 41 15.000 3.967 1.907 1.00 0.00 H new ATOM 0 HE21 GLN A 41 16.427 2.210 2.224 1.00 0.00 H new ATOM 0 HE22 GLN A 41 17.739 1.806 1.111 1.00 0.00 H new ATOM 674 N GLU A 42 12.764 5.559 -1.833 1.00 0.00 N ATOM 675 CA GLU A 42 12.791 6.760 -2.726 1.00 0.00 C ATOM 676 C GLU A 42 11.400 7.044 -3.302 1.00 0.00 C ATOM 677 O GLU A 42 11.278 7.512 -4.421 1.00 0.00 O ATOM 678 CB GLU A 42 13.768 6.515 -3.877 1.00 0.00 C ATOM 679 CG GLU A 42 15.186 6.351 -3.326 1.00 0.00 C ATOM 680 CD GLU A 42 16.100 5.804 -4.426 1.00 0.00 C ATOM 681 OE1 GLU A 42 16.048 4.611 -4.672 1.00 0.00 O ATOM 682 OE2 GLU A 42 16.834 6.590 -5.002 1.00 0.00 O ATOM 0 H GLU A 42 12.706 4.661 -2.314 1.00 0.00 H new ATOM 0 HA GLU A 42 13.109 7.620 -2.137 1.00 0.00 H new ATOM 0 HB2 GLU A 42 13.477 5.622 -4.429 1.00 0.00 H new ATOM 0 HB3 GLU A 42 13.735 7.349 -4.578 1.00 0.00 H new ATOM 0 HG2 GLU A 42 15.562 7.310 -2.969 1.00 0.00 H new ATOM 0 HG3 GLU A 42 15.180 5.673 -2.473 1.00 0.00 H new ATOM 689 N VAL A 43 10.352 6.780 -2.559 1.00 0.00 N ATOM 690 CA VAL A 43 8.981 7.057 -3.093 1.00 0.00 C ATOM 691 C VAL A 43 8.019 7.441 -1.959 1.00 0.00 C ATOM 692 O VAL A 43 7.173 8.299 -2.135 1.00 0.00 O ATOM 693 CB VAL A 43 8.439 5.825 -3.833 1.00 0.00 C ATOM 694 CG1 VAL A 43 7.189 6.224 -4.619 1.00 0.00 C ATOM 695 CG2 VAL A 43 9.494 5.294 -4.810 1.00 0.00 C ATOM 0 H VAL A 43 10.385 6.389 -1.617 1.00 0.00 H new ATOM 0 HA VAL A 43 9.053 7.893 -3.789 1.00 0.00 H new ATOM 0 HB VAL A 43 8.196 5.049 -3.108 1.00 0.00 H new ATOM 0 HG11 VAL A 43 6.798 5.354 -5.147 1.00 0.00 H new ATOM 0 HG12 VAL A 43 6.432 6.601 -3.932 1.00 0.00 H new ATOM 0 HG13 VAL A 43 7.445 7.001 -5.339 1.00 0.00 H new ATOM 0 HG21 VAL A 43 9.101 4.420 -5.330 1.00 0.00 H new ATOM 0 HG22 VAL A 43 9.740 6.069 -5.536 1.00 0.00 H new ATOM 0 HG23 VAL A 43 10.392 5.015 -4.259 1.00 0.00 H new ATOM 705 N LEU A 44 8.121 6.819 -0.804 1.00 0.00 N ATOM 706 CA LEU A 44 7.185 7.170 0.310 1.00 0.00 C ATOM 707 C LEU A 44 7.423 8.621 0.756 1.00 0.00 C ATOM 708 O LEU A 44 6.474 9.354 0.950 1.00 0.00 O ATOM 709 CB LEU A 44 7.386 6.222 1.497 1.00 0.00 C ATOM 710 CG LEU A 44 6.134 6.227 2.376 1.00 0.00 C ATOM 711 CD1 LEU A 44 4.953 5.646 1.594 1.00 0.00 C ATOM 712 CD2 LEU A 44 6.387 5.367 3.615 1.00 0.00 C ATOM 0 H LEU A 44 8.804 6.093 -0.589 1.00 0.00 H new ATOM 0 HA LEU A 44 6.161 7.068 -0.050 1.00 0.00 H new ATOM 0 HB2 LEU A 44 7.587 5.212 1.139 1.00 0.00 H new ATOM 0 HB3 LEU A 44 8.253 6.532 2.080 1.00 0.00 H new ATOM 0 HG LEU A 44 5.904 7.250 2.674 1.00 0.00 H new ATOM 0 HD11 LEU A 44 4.063 5.651 2.223 1.00 0.00 H new ATOM 0 HD12 LEU A 44 4.773 6.250 0.705 1.00 0.00 H new ATOM 0 HD13 LEU A 44 5.182 4.623 1.297 1.00 0.00 H new ATOM 0 HD21 LEU A 44 5.498 5.367 4.246 1.00 0.00 H new ATOM 0 HD22 LEU A 44 6.615 4.346 3.309 1.00 0.00 H new ATOM 0 HD23 LEU A 44 7.229 5.774 4.175 1.00 0.00 H new ATOM 724 N PRO A 45 8.679 9.002 0.898 1.00 0.00 N ATOM 725 CA PRO A 45 8.941 10.404 1.315 1.00 0.00 C ATOM 726 C PRO A 45 8.931 11.340 0.096 1.00 0.00 C ATOM 727 O PRO A 45 8.894 12.548 0.236 1.00 0.00 O ATOM 728 CB PRO A 45 10.332 10.372 1.945 1.00 0.00 C ATOM 729 CG PRO A 45 11.040 9.137 1.364 1.00 0.00 C ATOM 730 CD PRO A 45 9.937 8.210 0.827 1.00 0.00 C ATOM 0 HA PRO A 45 8.182 10.774 2.004 1.00 0.00 H new ATOM 0 HB2 PRO A 45 10.885 11.282 1.713 1.00 0.00 H new ATOM 0 HB3 PRO A 45 10.266 10.307 3.031 1.00 0.00 H new ATOM 0 HG2 PRO A 45 11.727 9.423 0.568 1.00 0.00 H new ATOM 0 HG3 PRO A 45 11.631 8.633 2.129 1.00 0.00 H new ATOM 0 HD2 PRO A 45 10.149 7.901 -0.197 1.00 0.00 H new ATOM 0 HD3 PRO A 45 9.863 7.302 1.425 1.00 0.00 H new ATOM 738 N LYS A 46 8.970 10.792 -1.096 1.00 0.00 N ATOM 739 CA LYS A 46 8.967 11.642 -2.321 1.00 0.00 C ATOM 740 C LYS A 46 7.555 12.177 -2.611 1.00 0.00 C ATOM 741 O LYS A 46 7.359 12.938 -3.541 1.00 0.00 O ATOM 742 CB LYS A 46 9.450 10.806 -3.503 1.00 0.00 C ATOM 743 CG LYS A 46 10.909 10.384 -3.277 1.00 0.00 C ATOM 744 CD LYS A 46 11.828 11.613 -3.152 1.00 0.00 C ATOM 745 CE LYS A 46 11.719 12.490 -4.407 1.00 0.00 C ATOM 746 NZ LYS A 46 11.064 13.783 -4.057 1.00 0.00 N ATOM 0 H LYS A 46 9.004 9.787 -1.270 1.00 0.00 H new ATOM 0 HA LYS A 46 9.630 12.493 -2.165 1.00 0.00 H new ATOM 0 HB2 LYS A 46 8.820 9.924 -3.619 1.00 0.00 H new ATOM 0 HB3 LYS A 46 9.366 11.381 -4.425 1.00 0.00 H new ATOM 0 HG2 LYS A 46 10.980 9.779 -2.373 1.00 0.00 H new ATOM 0 HG3 LYS A 46 11.243 9.759 -4.105 1.00 0.00 H new ATOM 0 HD2 LYS A 46 11.554 12.192 -2.270 1.00 0.00 H new ATOM 0 HD3 LYS A 46 12.860 11.291 -3.014 1.00 0.00 H new ATOM 0 HE2 LYS A 46 12.710 12.673 -4.822 1.00 0.00 H new ATOM 0 HE3 LYS A 46 11.142 11.974 -5.175 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 11.244 14.478 -4.810 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 10.039 13.637 -3.958 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 11.452 14.137 -3.159 1.00 0.00 H new ATOM 760 N TYR A 47 6.571 11.793 -1.829 1.00 0.00 N ATOM 761 CA TYR A 47 5.183 12.286 -2.070 1.00 0.00 C ATOM 762 C TYR A 47 4.500 12.560 -0.730 1.00 0.00 C ATOM 763 O TYR A 47 3.890 13.593 -0.534 1.00 0.00 O ATOM 764 CB TYR A 47 4.393 11.224 -2.834 1.00 0.00 C ATOM 765 CG TYR A 47 4.922 11.126 -4.244 1.00 0.00 C ATOM 766 CD1 TYR A 47 6.003 10.281 -4.528 1.00 0.00 C ATOM 767 CD2 TYR A 47 4.336 11.881 -5.264 1.00 0.00 C ATOM 768 CE1 TYR A 47 6.494 10.192 -5.835 1.00 0.00 C ATOM 769 CE2 TYR A 47 4.829 11.792 -6.571 1.00 0.00 C ATOM 770 CZ TYR A 47 5.908 10.947 -6.857 1.00 0.00 C ATOM 771 OH TYR A 47 6.394 10.860 -8.144 1.00 0.00 O ATOM 0 H TYR A 47 6.673 11.160 -1.036 1.00 0.00 H new ATOM 0 HA TYR A 47 5.220 13.205 -2.655 1.00 0.00 H new ATOM 0 HB2 TYR A 47 4.480 10.260 -2.333 1.00 0.00 H new ATOM 0 HB3 TYR A 47 3.334 11.482 -2.848 1.00 0.00 H new ATOM 0 HD1 TYR A 47 6.457 9.699 -3.739 1.00 0.00 H new ATOM 0 HD2 TYR A 47 3.503 12.533 -5.044 1.00 0.00 H new ATOM 0 HE1 TYR A 47 7.326 9.540 -6.055 1.00 0.00 H new ATOM 0 HE2 TYR A 47 4.377 12.376 -7.359 1.00 0.00 H new ATOM 0 HH TYR A 47 5.874 11.448 -8.731 1.00 0.00 H new ATOM 781 N PHE A 48 4.601 11.637 0.191 1.00 0.00 N ATOM 782 CA PHE A 48 3.962 11.830 1.526 1.00 0.00 C ATOM 783 C PHE A 48 5.058 11.902 2.593 1.00 0.00 C ATOM 784 O PHE A 48 5.902 11.030 2.684 1.00 0.00 O ATOM 785 CB PHE A 48 3.022 10.655 1.843 1.00 0.00 C ATOM 786 CG PHE A 48 2.198 10.285 0.627 1.00 0.00 C ATOM 787 CD1 PHE A 48 0.972 10.919 0.390 1.00 0.00 C ATOM 788 CD2 PHE A 48 2.660 9.304 -0.260 1.00 0.00 C ATOM 789 CE1 PHE A 48 0.209 10.570 -0.731 1.00 0.00 C ATOM 790 CE2 PHE A 48 1.896 8.956 -1.381 1.00 0.00 C ATOM 791 CZ PHE A 48 0.671 9.590 -1.617 1.00 0.00 C ATOM 0 H PHE A 48 5.100 10.755 0.075 1.00 0.00 H new ATOM 0 HA PHE A 48 3.382 12.753 1.517 1.00 0.00 H new ATOM 0 HB2 PHE A 48 3.605 9.794 2.169 1.00 0.00 H new ATOM 0 HB3 PHE A 48 2.362 10.923 2.668 1.00 0.00 H new ATOM 0 HD1 PHE A 48 0.615 11.677 1.072 1.00 0.00 H new ATOM 0 HD2 PHE A 48 3.606 8.816 -0.079 1.00 0.00 H new ATOM 0 HE1 PHE A 48 -0.737 11.058 -0.912 1.00 0.00 H new ATOM 0 HE2 PHE A 48 2.252 8.198 -2.063 1.00 0.00 H new ATOM 0 HZ PHE A 48 0.082 9.323 -2.482 1.00 0.00 H new ATOM 801 N LYS A 49 5.058 12.937 3.397 1.00 0.00 N ATOM 802 CA LYS A 49 6.107 13.069 4.453 1.00 0.00 C ATOM 803 C LYS A 49 5.728 12.225 5.670 1.00 0.00 C ATOM 804 O LYS A 49 4.817 12.553 6.406 1.00 0.00 O ATOM 805 CB LYS A 49 6.233 14.533 4.870 1.00 0.00 C ATOM 806 CG LYS A 49 6.490 15.396 3.632 1.00 0.00 C ATOM 807 CD LYS A 49 7.180 16.706 4.042 1.00 0.00 C ATOM 808 CE LYS A 49 6.463 17.897 3.399 1.00 0.00 C ATOM 809 NZ LYS A 49 6.333 17.668 1.932 1.00 0.00 N ATOM 0 H LYS A 49 4.377 13.695 3.367 1.00 0.00 H new ATOM 0 HA LYS A 49 7.060 12.720 4.055 1.00 0.00 H new ATOM 0 HB2 LYS A 49 5.322 14.859 5.371 1.00 0.00 H new ATOM 0 HB3 LYS A 49 7.048 14.650 5.584 1.00 0.00 H new ATOM 0 HG2 LYS A 49 7.114 14.853 2.922 1.00 0.00 H new ATOM 0 HG3 LYS A 49 5.549 15.613 3.127 1.00 0.00 H new ATOM 0 HD2 LYS A 49 7.171 16.808 5.127 1.00 0.00 H new ATOM 0 HD3 LYS A 49 8.225 16.689 3.732 1.00 0.00 H new ATOM 0 HE2 LYS A 49 5.477 18.026 3.846 1.00 0.00 H new ATOM 0 HE3 LYS A 49 7.021 18.815 3.586 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 6.373 18.580 1.433 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 7.111 17.060 1.605 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 5.424 17.204 1.732 1.00 0.00 H new ATOM 823 N HIS A 50 6.429 11.140 5.887 1.00 0.00 N ATOM 824 CA HIS A 50 6.129 10.256 7.057 1.00 0.00 C ATOM 825 C HIS A 50 4.662 9.808 7.006 1.00 0.00 C ATOM 826 O HIS A 50 3.854 10.191 7.831 1.00 0.00 O ATOM 827 CB HIS A 50 6.397 11.023 8.355 1.00 0.00 C ATOM 828 CG HIS A 50 7.872 11.294 8.480 1.00 0.00 C ATOM 829 ND1 HIS A 50 8.828 10.348 8.147 1.00 0.00 N ATOM 830 CD2 HIS A 50 8.570 12.400 8.898 1.00 0.00 C ATOM 831 CE1 HIS A 50 10.036 10.895 8.368 1.00 0.00 C ATOM 832 NE2 HIS A 50 9.936 12.146 8.827 1.00 0.00 N ATOM 0 H HIS A 50 7.202 10.826 5.300 1.00 0.00 H new ATOM 0 HA HIS A 50 6.769 9.374 7.021 1.00 0.00 H new ATOM 0 HB2 HIS A 50 5.842 11.961 8.357 1.00 0.00 H new ATOM 0 HB3 HIS A 50 6.048 10.445 9.211 1.00 0.00 H new ATOM 0 HD2 HIS A 50 8.126 13.326 9.231 1.00 0.00 H new ATOM 0 HE1 HIS A 50 10.973 10.386 8.196 1.00 0.00 H new ATOM 0 HE2 HIS A 50 10.697 12.779 9.073 1.00 0.00 H new ATOM 840 N SER A 51 4.319 9.001 6.035 1.00 0.00 N ATOM 841 CA SER A 51 2.913 8.521 5.911 1.00 0.00 C ATOM 842 C SER A 51 2.833 7.044 6.304 1.00 0.00 C ATOM 843 O SER A 51 1.806 6.568 6.744 1.00 0.00 O ATOM 844 CB SER A 51 2.448 8.686 4.467 1.00 0.00 C ATOM 845 OG SER A 51 1.049 8.453 4.395 1.00 0.00 O ATOM 0 H SER A 51 4.957 8.653 5.320 1.00 0.00 H new ATOM 0 HA SER A 51 2.273 9.105 6.573 1.00 0.00 H new ATOM 0 HB2 SER A 51 2.680 9.690 4.111 1.00 0.00 H new ATOM 0 HB3 SER A 51 2.978 7.987 3.820 1.00 0.00 H new ATOM 0 HG SER A 51 0.747 8.560 3.469 1.00 0.00 H new ATOM 851 N ASN A 52 3.913 6.315 6.151 1.00 0.00 N ATOM 852 CA ASN A 52 3.918 4.859 6.513 1.00 0.00 C ATOM 853 C ASN A 52 3.053 4.075 5.517 1.00 0.00 C ATOM 854 O ASN A 52 1.937 4.455 5.202 1.00 0.00 O ATOM 855 CB ASN A 52 3.378 4.664 7.945 1.00 0.00 C ATOM 856 CG ASN A 52 4.483 4.101 8.844 1.00 0.00 C ATOM 857 OD1 ASN A 52 4.275 3.129 9.543 1.00 0.00 O ATOM 858 ND2 ASN A 52 5.655 4.674 8.855 1.00 0.00 N ATOM 0 H ASN A 52 4.799 6.668 5.788 1.00 0.00 H new ATOM 0 HA ASN A 52 4.942 4.487 6.471 1.00 0.00 H new ATOM 0 HB2 ASN A 52 3.023 5.615 8.342 1.00 0.00 H new ATOM 0 HB3 ASN A 52 2.525 3.985 7.933 1.00 0.00 H new ATOM 0 HD21 ASN A 52 6.397 4.306 9.450 1.00 0.00 H new ATOM 0 HD22 ASN A 52 5.829 5.490 8.268 1.00 0.00 H new ATOM 865 N PHE A 53 3.568 2.973 5.020 1.00 0.00 N ATOM 866 CA PHE A 53 2.799 2.141 4.042 1.00 0.00 C ATOM 867 C PHE A 53 1.418 1.802 4.610 1.00 0.00 C ATOM 868 O PHE A 53 0.455 1.681 3.885 1.00 0.00 O ATOM 869 CB PHE A 53 3.564 0.844 3.761 1.00 0.00 C ATOM 870 CG PHE A 53 3.812 0.101 5.053 1.00 0.00 C ATOM 871 CD1 PHE A 53 2.833 -0.766 5.555 1.00 0.00 C ATOM 872 CD2 PHE A 53 5.014 0.276 5.746 1.00 0.00 C ATOM 873 CE1 PHE A 53 3.058 -1.459 6.749 1.00 0.00 C ATOM 874 CE2 PHE A 53 5.240 -0.417 6.941 1.00 0.00 C ATOM 875 CZ PHE A 53 4.261 -1.285 7.443 1.00 0.00 C ATOM 0 H PHE A 53 4.494 2.614 5.253 1.00 0.00 H new ATOM 0 HA PHE A 53 2.677 2.704 3.117 1.00 0.00 H new ATOM 0 HB2 PHE A 53 2.994 0.217 3.075 1.00 0.00 H new ATOM 0 HB3 PHE A 53 4.513 1.070 3.274 1.00 0.00 H new ATOM 0 HD1 PHE A 53 1.904 -0.899 5.020 1.00 0.00 H new ATOM 0 HD2 PHE A 53 5.768 0.946 5.359 1.00 0.00 H new ATOM 0 HE1 PHE A 53 2.304 -2.128 7.135 1.00 0.00 H new ATOM 0 HE2 PHE A 53 6.169 -0.283 7.476 1.00 0.00 H new ATOM 0 HZ PHE A 53 4.435 -1.820 8.365 1.00 0.00 H new ATOM 885 N ALA A 54 1.326 1.647 5.905 1.00 0.00 N ATOM 886 CA ALA A 54 0.015 1.316 6.544 1.00 0.00 C ATOM 887 C ALA A 54 -1.012 2.403 6.213 1.00 0.00 C ATOM 888 O ALA A 54 -2.127 2.115 5.813 1.00 0.00 O ATOM 889 CB ALA A 54 0.196 1.232 8.062 1.00 0.00 C ATOM 0 H ALA A 54 2.108 1.736 6.553 1.00 0.00 H new ATOM 0 HA ALA A 54 -0.340 0.358 6.163 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -0.759 0.991 8.529 1.00 0.00 H new ATOM 0 HB2 ALA A 54 0.923 0.455 8.299 1.00 0.00 H new ATOM 0 HB3 ALA A 54 0.553 2.190 8.439 1.00 0.00 H new ATOM 895 N SER A 55 -0.643 3.652 6.372 1.00 0.00 N ATOM 896 CA SER A 55 -1.595 4.761 6.063 1.00 0.00 C ATOM 897 C SER A 55 -1.952 4.720 4.577 1.00 0.00 C ATOM 898 O SER A 55 -3.052 5.058 4.187 1.00 0.00 O ATOM 899 CB SER A 55 -0.943 6.103 6.392 1.00 0.00 C ATOM 900 OG SER A 55 -0.423 6.059 7.713 1.00 0.00 O ATOM 0 H SER A 55 0.275 3.949 6.702 1.00 0.00 H new ATOM 0 HA SER A 55 -2.498 4.642 6.661 1.00 0.00 H new ATOM 0 HB2 SER A 55 -0.145 6.317 5.681 1.00 0.00 H new ATOM 0 HB3 SER A 55 -1.673 6.907 6.303 1.00 0.00 H new ATOM 0 HG SER A 55 0.510 6.359 7.708 1.00 0.00 H new ATOM 906 N PHE A 56 -1.028 4.301 3.750 1.00 0.00 N ATOM 907 CA PHE A 56 -1.304 4.225 2.282 1.00 0.00 C ATOM 908 C PHE A 56 -2.436 3.222 2.033 1.00 0.00 C ATOM 909 O PHE A 56 -3.354 3.474 1.273 1.00 0.00 O ATOM 910 CB PHE A 56 -0.033 3.760 1.560 1.00 0.00 C ATOM 911 CG PHE A 56 -0.254 3.744 0.064 1.00 0.00 C ATOM 912 CD1 PHE A 56 -0.802 4.859 -0.578 1.00 0.00 C ATOM 913 CD2 PHE A 56 0.098 2.611 -0.679 1.00 0.00 C ATOM 914 CE1 PHE A 56 -1.000 4.842 -1.964 1.00 0.00 C ATOM 915 CE2 PHE A 56 -0.098 2.594 -2.064 1.00 0.00 C ATOM 916 CZ PHE A 56 -0.648 3.709 -2.707 1.00 0.00 C ATOM 0 H PHE A 56 -0.092 4.007 4.028 1.00 0.00 H new ATOM 0 HA PHE A 56 -1.601 5.204 1.906 1.00 0.00 H new ATOM 0 HB2 PHE A 56 0.796 4.424 1.805 1.00 0.00 H new ATOM 0 HB3 PHE A 56 0.245 2.764 1.904 1.00 0.00 H new ATOM 0 HD1 PHE A 56 -1.073 5.733 -0.005 1.00 0.00 H new ATOM 0 HD2 PHE A 56 0.521 1.750 -0.183 1.00 0.00 H new ATOM 0 HE1 PHE A 56 -1.424 5.703 -2.460 1.00 0.00 H new ATOM 0 HE2 PHE A 56 0.175 1.720 -2.637 1.00 0.00 H new ATOM 0 HZ PHE A 56 -0.801 3.695 -3.776 1.00 0.00 H new ATOM 926 N VAL A 57 -2.372 2.088 2.678 1.00 0.00 N ATOM 927 CA VAL A 57 -3.426 1.049 2.507 1.00 0.00 C ATOM 928 C VAL A 57 -4.739 1.545 3.124 1.00 0.00 C ATOM 929 O VAL A 57 -5.808 1.093 2.765 1.00 0.00 O ATOM 930 CB VAL A 57 -2.984 -0.246 3.202 1.00 0.00 C ATOM 931 CG1 VAL A 57 -3.960 -1.373 2.851 1.00 0.00 C ATOM 932 CG2 VAL A 57 -1.568 -0.627 2.736 1.00 0.00 C ATOM 0 H VAL A 57 -1.624 1.835 3.324 1.00 0.00 H new ATOM 0 HA VAL A 57 -3.578 0.855 1.445 1.00 0.00 H new ATOM 0 HB VAL A 57 -2.979 -0.093 4.281 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -3.646 -2.293 3.344 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -4.962 -1.105 3.187 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -3.968 -1.525 1.772 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -1.257 -1.547 3.231 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -1.569 -0.778 1.657 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -0.874 0.174 2.990 1.00 0.00 H new ATOM 942 N ARG A 58 -4.663 2.471 4.051 1.00 0.00 N ATOM 943 CA ARG A 58 -5.903 3.000 4.692 1.00 0.00 C ATOM 944 C ARG A 58 -6.648 3.903 3.705 1.00 0.00 C ATOM 945 O ARG A 58 -7.859 3.864 3.612 1.00 0.00 O ATOM 946 CB ARG A 58 -5.523 3.811 5.937 1.00 0.00 C ATOM 947 CG ARG A 58 -6.575 3.602 7.038 1.00 0.00 C ATOM 948 CD ARG A 58 -5.966 2.800 8.192 1.00 0.00 C ATOM 949 NE ARG A 58 -5.964 1.351 7.845 1.00 0.00 N ATOM 950 CZ ARG A 58 -5.827 0.456 8.784 1.00 0.00 C ATOM 951 NH1 ARG A 58 -4.800 0.507 9.589 1.00 0.00 N ATOM 952 NH2 ARG A 58 -6.715 -0.491 8.917 1.00 0.00 N ATOM 0 H ARG A 58 -3.793 2.882 4.390 1.00 0.00 H new ATOM 0 HA ARG A 58 -6.547 2.168 4.977 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -4.541 3.503 6.297 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -5.453 4.869 5.685 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -6.931 4.566 7.401 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -7.439 3.075 6.633 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -4.949 3.139 8.387 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -6.538 2.965 9.105 1.00 0.00 H new ATOM 0 HE ARG A 58 -6.070 1.059 6.873 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -4.105 1.246 9.483 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -4.692 -0.193 10.323 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -7.516 -0.531 8.287 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -6.608 -1.191 9.651 1.00 0.00 H new ATOM 966 N GLN A 59 -5.931 4.720 2.973 1.00 0.00 N ATOM 967 CA GLN A 59 -6.593 5.635 1.994 1.00 0.00 C ATOM 968 C GLN A 59 -7.202 4.819 0.853 1.00 0.00 C ATOM 969 O GLN A 59 -8.273 5.126 0.363 1.00 0.00 O ATOM 970 CB GLN A 59 -5.561 6.614 1.414 1.00 0.00 C ATOM 971 CG GLN A 59 -5.012 7.541 2.511 1.00 0.00 C ATOM 972 CD GLN A 59 -6.160 8.289 3.201 1.00 0.00 C ATOM 973 OE1 GLN A 59 -6.595 9.325 2.735 1.00 0.00 O ATOM 974 NE2 GLN A 59 -6.669 7.804 4.301 1.00 0.00 N ATOM 0 H GLN A 59 -4.914 4.792 3.012 1.00 0.00 H new ATOM 0 HA GLN A 59 -7.377 6.192 2.507 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -4.742 6.058 0.958 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -6.021 7.209 0.625 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -4.456 6.957 3.245 1.00 0.00 H new ATOM 0 HG3 GLN A 59 -4.313 8.255 2.076 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -6.304 6.935 4.692 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -7.431 8.294 4.769 1.00 0.00 H new ATOM 983 N LEU A 60 -6.520 3.793 0.417 1.00 0.00 N ATOM 984 CA LEU A 60 -7.040 2.962 -0.709 1.00 0.00 C ATOM 985 C LEU A 60 -8.242 2.125 -0.255 1.00 0.00 C ATOM 986 O LEU A 60 -9.148 1.865 -1.024 1.00 0.00 O ATOM 987 CB LEU A 60 -5.931 2.024 -1.190 1.00 0.00 C ATOM 988 CG LEU A 60 -4.886 2.822 -1.966 1.00 0.00 C ATOM 989 CD1 LEU A 60 -3.574 2.035 -2.017 1.00 0.00 C ATOM 990 CD2 LEU A 60 -5.389 3.068 -3.391 1.00 0.00 C ATOM 0 H LEU A 60 -5.621 3.493 0.794 1.00 0.00 H new ATOM 0 HA LEU A 60 -7.357 3.622 -1.516 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -5.466 1.528 -0.338 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -6.351 1.243 -1.824 1.00 0.00 H new ATOM 0 HG LEU A 60 -4.716 3.777 -1.469 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -2.829 2.606 -2.571 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -3.216 1.859 -1.003 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -3.742 1.079 -2.513 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -4.644 3.638 -3.947 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -5.559 2.112 -3.887 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -6.323 3.629 -3.355 1.00 0.00 H new ATOM 1002 N ASN A 61 -8.247 1.683 0.976 1.00 0.00 N ATOM 1003 CA ASN A 61 -9.375 0.834 1.468 1.00 0.00 C ATOM 1004 C ASN A 61 -10.609 1.684 1.783 1.00 0.00 C ATOM 1005 O ASN A 61 -11.722 1.191 1.762 1.00 0.00 O ATOM 1006 CB ASN A 61 -8.934 0.089 2.731 1.00 0.00 C ATOM 1007 CG ASN A 61 -8.442 -1.310 2.354 1.00 0.00 C ATOM 1008 OD1 ASN A 61 -8.740 -2.274 3.032 1.00 0.00 O ATOM 1009 ND2 ASN A 61 -7.699 -1.462 1.293 1.00 0.00 N ATOM 0 H ASN A 61 -7.518 1.873 1.663 1.00 0.00 H new ATOM 0 HA ASN A 61 -9.639 0.123 0.685 1.00 0.00 H new ATOM 0 HB2 ASN A 61 -8.140 0.642 3.233 1.00 0.00 H new ATOM 0 HB3 ASN A 61 -9.765 0.017 3.432 1.00 0.00 H new ATOM 0 HD21 ASN A 61 -7.367 -2.390 1.031 1.00 0.00 H new ATOM 0 HD22 ASN A 61 -7.450 -0.652 0.725 1.00 0.00 H new ATOM 1016 N MET A 62 -10.431 2.944 2.085 1.00 0.00 N ATOM 1017 CA MET A 62 -11.609 3.803 2.414 1.00 0.00 C ATOM 1018 C MET A 62 -12.303 4.298 1.136 1.00 0.00 C ATOM 1019 O MET A 62 -13.364 4.891 1.202 1.00 0.00 O ATOM 1020 CB MET A 62 -11.152 5.005 3.242 1.00 0.00 C ATOM 1021 CG MET A 62 -10.100 5.802 2.466 1.00 0.00 C ATOM 1022 SD MET A 62 -9.873 7.421 3.244 1.00 0.00 S ATOM 1023 CE MET A 62 -9.456 6.825 4.902 1.00 0.00 C ATOM 0 H MET A 62 -9.526 3.414 2.118 1.00 0.00 H new ATOM 0 HA MET A 62 -12.320 3.206 2.985 1.00 0.00 H new ATOM 0 HB2 MET A 62 -12.005 5.642 3.475 1.00 0.00 H new ATOM 0 HB3 MET A 62 -10.737 4.667 4.192 1.00 0.00 H new ATOM 0 HG2 MET A 62 -9.155 5.259 2.450 1.00 0.00 H new ATOM 0 HG3 MET A 62 -10.414 5.926 1.429 1.00 0.00 H new ATOM 0 HE1 MET A 62 -9.118 7.661 5.515 1.00 0.00 H new ATOM 0 HE2 MET A 62 -10.337 6.373 5.358 1.00 0.00 H new ATOM 0 HE3 MET A 62 -8.662 6.082 4.832 1.00 0.00 H new ATOM 1033 N TYR A 63 -11.722 4.075 -0.020 1.00 0.00 N ATOM 1034 CA TYR A 63 -12.366 4.553 -1.281 1.00 0.00 C ATOM 1035 C TYR A 63 -12.859 3.360 -2.107 1.00 0.00 C ATOM 1036 O TYR A 63 -13.965 3.372 -2.616 1.00 0.00 O ATOM 1037 CB TYR A 63 -11.351 5.365 -2.091 1.00 0.00 C ATOM 1038 CG TYR A 63 -11.100 6.687 -1.400 1.00 0.00 C ATOM 1039 CD1 TYR A 63 -12.178 7.509 -1.040 1.00 0.00 C ATOM 1040 CD2 TYR A 63 -9.790 7.090 -1.115 1.00 0.00 C ATOM 1041 CE1 TYR A 63 -11.944 8.730 -0.396 1.00 0.00 C ATOM 1042 CE2 TYR A 63 -9.557 8.311 -0.470 1.00 0.00 C ATOM 1043 CZ TYR A 63 -10.634 9.131 -0.110 1.00 0.00 C ATOM 1044 OH TYR A 63 -10.405 10.333 0.526 1.00 0.00 O ATOM 0 H TYR A 63 -10.835 3.586 -0.142 1.00 0.00 H new ATOM 0 HA TYR A 63 -13.221 5.182 -1.033 1.00 0.00 H new ATOM 0 HB2 TYR A 63 -10.418 4.810 -2.187 1.00 0.00 H new ATOM 0 HB3 TYR A 63 -11.727 5.535 -3.100 1.00 0.00 H new ATOM 0 HD1 TYR A 63 -13.189 7.200 -1.260 1.00 0.00 H new ATOM 0 HD2 TYR A 63 -8.959 6.459 -1.393 1.00 0.00 H new ATOM 0 HE1 TYR A 63 -12.775 9.363 -0.120 1.00 0.00 H new ATOM 0 HE2 TYR A 63 -8.546 8.621 -0.250 1.00 0.00 H new ATOM 0 HH TYR A 63 -9.441 10.459 0.650 1.00 0.00 H new ATOM 1054 N GLY A 64 -12.056 2.335 -2.241 1.00 0.00 N ATOM 1055 CA GLY A 64 -12.489 1.146 -3.034 1.00 0.00 C ATOM 1056 C GLY A 64 -11.265 0.390 -3.558 1.00 0.00 C ATOM 1057 O GLY A 64 -10.958 0.429 -4.735 1.00 0.00 O ATOM 0 H GLY A 64 -11.122 2.271 -1.837 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -13.096 0.486 -2.413 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -13.115 1.463 -3.868 1.00 0.00 H new ATOM 1061 N TRP A 65 -10.575 -0.309 -2.693 1.00 0.00 N ATOM 1062 CA TRP A 65 -9.376 -1.085 -3.129 1.00 0.00 C ATOM 1063 C TRP A 65 -9.127 -2.222 -2.136 1.00 0.00 C ATOM 1064 O TRP A 65 -9.312 -2.063 -0.944 1.00 0.00 O ATOM 1065 CB TRP A 65 -8.147 -0.173 -3.167 1.00 0.00 C ATOM 1066 CG TRP A 65 -8.271 0.787 -4.305 1.00 0.00 C ATOM 1067 CD1 TRP A 65 -8.545 2.106 -4.185 1.00 0.00 C ATOM 1068 CD2 TRP A 65 -8.126 0.526 -5.730 1.00 0.00 C ATOM 1069 NE1 TRP A 65 -8.583 2.671 -5.447 1.00 0.00 N ATOM 1070 CE2 TRP A 65 -8.330 1.736 -6.433 1.00 0.00 C ATOM 1071 CE3 TRP A 65 -7.843 -0.634 -6.474 1.00 0.00 C ATOM 1072 CZ2 TRP A 65 -8.255 1.795 -7.824 1.00 0.00 C ATOM 1073 CZ3 TRP A 65 -7.766 -0.578 -7.875 1.00 0.00 C ATOM 1074 CH2 TRP A 65 -7.971 0.633 -8.549 1.00 0.00 C ATOM 0 H TRP A 65 -10.792 -0.375 -1.699 1.00 0.00 H new ATOM 0 HA TRP A 65 -9.553 -1.490 -4.125 1.00 0.00 H new ATOM 0 HB2 TRP A 65 -8.056 0.371 -2.227 1.00 0.00 H new ATOM 0 HB3 TRP A 65 -7.242 -0.770 -3.278 1.00 0.00 H new ATOM 0 HD1 TRP A 65 -8.708 2.632 -3.256 1.00 0.00 H new ATOM 0 HE1 TRP A 65 -8.774 3.656 -5.628 1.00 0.00 H new ATOM 0 HE3 TRP A 65 -7.684 -1.573 -5.965 1.00 0.00 H new ATOM 0 HZ2 TRP A 65 -8.415 2.731 -8.338 1.00 0.00 H new ATOM 0 HZ3 TRP A 65 -7.547 -1.474 -8.437 1.00 0.00 H new ATOM 0 HH2 TRP A 65 -7.910 0.669 -9.627 1.00 0.00 H new ATOM 1085 N HIS A 66 -8.710 -3.367 -2.617 1.00 0.00 N ATOM 1086 CA HIS A 66 -8.449 -4.515 -1.700 1.00 0.00 C ATOM 1087 C HIS A 66 -7.394 -5.437 -2.313 1.00 0.00 C ATOM 1088 O HIS A 66 -7.351 -5.634 -3.513 1.00 0.00 O ATOM 1089 CB HIS A 66 -9.745 -5.298 -1.480 1.00 0.00 C ATOM 1090 CG HIS A 66 -10.620 -4.550 -0.512 1.00 0.00 C ATOM 1091 ND1 HIS A 66 -10.380 -4.550 0.854 1.00 0.00 N ATOM 1092 CD2 HIS A 66 -11.733 -3.769 -0.697 1.00 0.00 C ATOM 1093 CE1 HIS A 66 -11.330 -3.791 1.431 1.00 0.00 C ATOM 1094 NE2 HIS A 66 -12.180 -3.291 0.531 1.00 0.00 N ATOM 0 H HIS A 66 -8.540 -3.555 -3.605 1.00 0.00 H new ATOM 0 HA HIS A 66 -8.085 -4.137 -0.745 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -10.266 -5.435 -2.428 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -9.521 -6.292 -1.093 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -12.192 -3.557 -1.651 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -11.397 -3.609 2.493 1.00 0.00 H new ATOM 0 HE2 HIS A 66 -12.984 -2.688 0.706 1.00 0.00 H new ATOM 1334 N ARG A 83 5.299 -8.404 -0.631 1.00 0.00 N ATOM 1335 CA ARG A 83 4.858 -8.994 -1.928 1.00 0.00 C ATOM 1336 C ARG A 83 3.329 -9.012 -1.982 1.00 0.00 C ATOM 1337 O ARG A 83 2.688 -9.874 -1.408 1.00 0.00 O ATOM 1338 CB ARG A 83 5.401 -10.428 -2.048 1.00 0.00 C ATOM 1339 CG ARG A 83 6.328 -10.534 -3.266 1.00 0.00 C ATOM 1340 CD ARG A 83 5.521 -10.291 -4.543 1.00 0.00 C ATOM 1341 NE ARG A 83 6.197 -10.954 -5.695 1.00 0.00 N ATOM 1342 CZ ARG A 83 7.123 -10.320 -6.361 1.00 0.00 C ATOM 1343 NH1 ARG A 83 8.362 -10.362 -5.955 1.00 0.00 N ATOM 1344 NH2 ARG A 83 6.807 -9.644 -7.431 1.00 0.00 N ATOM 0 HA ARG A 83 5.241 -8.395 -2.754 1.00 0.00 H new ATOM 0 HB2 ARG A 83 5.944 -10.698 -1.142 1.00 0.00 H new ATOM 0 HB3 ARG A 83 4.575 -11.132 -2.146 1.00 0.00 H new ATOM 0 HG2 ARG A 83 7.134 -9.804 -3.188 1.00 0.00 H new ATOM 0 HG3 ARG A 83 6.792 -11.520 -3.298 1.00 0.00 H new ATOM 0 HD2 ARG A 83 4.510 -10.683 -4.427 1.00 0.00 H new ATOM 0 HD3 ARG A 83 5.429 -9.221 -4.729 1.00 0.00 H new ATOM 0 HE ARG A 83 5.936 -11.903 -5.962 1.00 0.00 H new ATOM 0 HH11 ARG A 83 8.607 -10.890 -5.117 1.00 0.00 H new ATOM 0 HH12 ARG A 83 9.086 -9.867 -6.475 1.00 0.00 H new ATOM 0 HH21 ARG A 83 5.837 -9.612 -7.746 1.00 0.00 H new ATOM 0 HH22 ARG A 83 7.530 -9.148 -7.953 1.00 0.00 H new ATOM 1358 N TRP A 84 2.745 -8.073 -2.679 1.00 0.00 N ATOM 1359 CA TRP A 84 1.255 -8.035 -2.789 1.00 0.00 C ATOM 1360 C TRP A 84 0.828 -7.187 -3.988 1.00 0.00 C ATOM 1361 O TRP A 84 1.638 -6.564 -4.651 1.00 0.00 O ATOM 1362 CB TRP A 84 0.626 -7.477 -1.497 1.00 0.00 C ATOM 1363 CG TRP A 84 1.248 -6.168 -1.087 1.00 0.00 C ATOM 1364 CD1 TRP A 84 2.131 -5.445 -1.815 1.00 0.00 C ATOM 1365 CD2 TRP A 84 1.028 -5.417 0.142 1.00 0.00 C ATOM 1366 NE1 TRP A 84 2.480 -4.310 -1.104 1.00 0.00 N ATOM 1367 CE2 TRP A 84 1.822 -4.246 0.108 1.00 0.00 C ATOM 1368 CE3 TRP A 84 0.227 -5.640 1.277 1.00 0.00 C ATOM 1369 CZ2 TRP A 84 1.820 -3.329 1.162 1.00 0.00 C ATOM 1370 CZ3 TRP A 84 0.221 -4.719 2.337 1.00 0.00 C ATOM 1371 CH2 TRP A 84 1.016 -3.566 2.280 1.00 0.00 C ATOM 0 H TRP A 84 3.235 -7.330 -3.177 1.00 0.00 H new ATOM 0 HA TRP A 84 0.900 -9.055 -2.935 1.00 0.00 H new ATOM 0 HB2 TRP A 84 -0.445 -7.339 -1.645 1.00 0.00 H new ATOM 0 HB3 TRP A 84 0.745 -8.203 -0.693 1.00 0.00 H new ATOM 0 HD1 TRP A 84 2.503 -5.711 -2.793 1.00 0.00 H new ATOM 0 HE1 TRP A 84 3.142 -3.608 -1.435 1.00 0.00 H new ATOM 0 HE3 TRP A 84 -0.388 -6.526 1.333 1.00 0.00 H new ATOM 0 HZ2 TRP A 84 2.436 -2.443 1.113 1.00 0.00 H new ATOM 0 HZ3 TRP A 84 -0.400 -4.900 3.202 1.00 0.00 H new ATOM 0 HH2 TRP A 84 1.007 -2.862 3.099 1.00 0.00 H new ATOM 1382 N GLU A 85 -0.448 -7.176 -4.272 1.00 0.00 N ATOM 1383 CA GLU A 85 -0.964 -6.392 -5.430 1.00 0.00 C ATOM 1384 C GLU A 85 -2.031 -5.408 -4.937 1.00 0.00 C ATOM 1385 O GLU A 85 -2.119 -5.115 -3.760 1.00 0.00 O ATOM 1386 CB GLU A 85 -1.578 -7.365 -6.452 1.00 0.00 C ATOM 1387 CG GLU A 85 -0.900 -7.193 -7.816 1.00 0.00 C ATOM 1388 CD GLU A 85 -0.679 -8.566 -8.459 1.00 0.00 C ATOM 1389 OE1 GLU A 85 -1.659 -9.256 -8.689 1.00 0.00 O ATOM 1390 OE2 GLU A 85 0.466 -8.903 -8.712 1.00 0.00 O ATOM 0 H GLU A 85 -1.160 -7.682 -3.745 1.00 0.00 H new ATOM 0 HA GLU A 85 -0.154 -5.834 -5.900 1.00 0.00 H new ATOM 0 HB2 GLU A 85 -1.460 -8.392 -6.105 1.00 0.00 H new ATOM 0 HB3 GLU A 85 -2.648 -7.181 -6.543 1.00 0.00 H new ATOM 0 HG2 GLU A 85 -1.518 -6.572 -8.465 1.00 0.00 H new ATOM 0 HG3 GLU A 85 0.054 -6.679 -7.697 1.00 0.00 H new ATOM 1397 N PHE A 86 -2.843 -4.904 -5.831 1.00 0.00 N ATOM 1398 CA PHE A 86 -3.912 -3.945 -5.428 1.00 0.00 C ATOM 1399 C PHE A 86 -5.065 -4.037 -6.429 1.00 0.00 C ATOM 1400 O PHE A 86 -5.286 -3.143 -7.224 1.00 0.00 O ATOM 1401 CB PHE A 86 -3.346 -2.526 -5.424 1.00 0.00 C ATOM 1402 CG PHE A 86 -2.570 -2.293 -4.150 1.00 0.00 C ATOM 1403 CD1 PHE A 86 -3.225 -2.349 -2.915 1.00 0.00 C ATOM 1404 CD2 PHE A 86 -1.198 -2.024 -4.203 1.00 0.00 C ATOM 1405 CE1 PHE A 86 -2.509 -2.135 -1.732 1.00 0.00 C ATOM 1406 CE2 PHE A 86 -0.481 -1.809 -3.020 1.00 0.00 C ATOM 1407 CZ PHE A 86 -1.136 -1.865 -1.784 1.00 0.00 C ATOM 0 H PHE A 86 -2.810 -5.118 -6.828 1.00 0.00 H new ATOM 0 HA PHE A 86 -4.273 -4.190 -4.429 1.00 0.00 H new ATOM 0 HB2 PHE A 86 -2.698 -2.380 -6.288 1.00 0.00 H new ATOM 0 HB3 PHE A 86 -4.155 -1.801 -5.506 1.00 0.00 H new ATOM 0 HD1 PHE A 86 -4.284 -2.558 -2.875 1.00 0.00 H new ATOM 0 HD2 PHE A 86 -0.692 -1.982 -5.156 1.00 0.00 H new ATOM 0 HE1 PHE A 86 -3.015 -2.178 -0.779 1.00 0.00 H new ATOM 0 HE2 PHE A 86 0.578 -1.600 -3.061 1.00 0.00 H new ATOM 0 HZ PHE A 86 -0.583 -1.700 -0.871 1.00 0.00 H new ATOM 1417 N GLU A 87 -5.794 -5.122 -6.394 1.00 0.00 N ATOM 1418 CA GLU A 87 -6.933 -5.302 -7.339 1.00 0.00 C ATOM 1419 C GLU A 87 -8.191 -4.654 -6.759 1.00 0.00 C ATOM 1420 O GLU A 87 -8.365 -4.585 -5.556 1.00 0.00 O ATOM 1421 CB GLU A 87 -7.176 -6.798 -7.548 1.00 0.00 C ATOM 1422 CG GLU A 87 -8.199 -7.000 -8.665 1.00 0.00 C ATOM 1423 CD GLU A 87 -7.555 -6.667 -10.011 1.00 0.00 C ATOM 1424 OE1 GLU A 87 -6.976 -7.561 -10.606 1.00 0.00 O ATOM 1425 OE2 GLU A 87 -7.650 -5.523 -10.424 1.00 0.00 O ATOM 0 H GLU A 87 -5.647 -5.896 -5.746 1.00 0.00 H new ATOM 0 HA GLU A 87 -6.696 -4.830 -8.293 1.00 0.00 H new ATOM 0 HB2 GLU A 87 -6.241 -7.296 -7.803 1.00 0.00 H new ATOM 0 HB3 GLU A 87 -7.537 -7.251 -6.624 1.00 0.00 H new ATOM 0 HG2 GLU A 87 -8.555 -8.030 -8.665 1.00 0.00 H new ATOM 0 HG3 GLU A 87 -9.067 -6.363 -8.497 1.00 0.00 H new