USER MOD reduce.3.24.130724 H: found=0, std=0, add=449, rem=0, adj=26 USER MOD reduce.3.24.130724 removed 442 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 32 CYS SG : rot 145:sc= -1.46! USER MOD Set 1.2: A 35 CYS SG : rot 55:sc= 0.321 USER MOD Set 1.3: A 48 HIS : no HE2:sc= -0.111 X(o=-1.9,f=-2.1) USER MOD Set 1.4: A 49 MET CE :methyl 171:sc= -0.0859 (180deg=-0.168) USER MOD Set 1.5: A 54 HIS : no HE2:sc= -0.581 K(o=-1.9,f=-4.7) USER MOD Set 2.1: A 31 HIS : no HD1:sc= -5! C(o=-7.8!,f=-9.7!) USER MOD Set 2.2: A 38 SER OG : rot -159:sc= -2.77! USER MOD Set 3.1: A 4 CYS SG : rot -164:sc= 0.744 USER MOD Set 3.2: A 7 CYS SG : rot 132:sc= 0.719 USER MOD Set 3.3: A 20 HIS : no HE2:sc= -2.42! X(o=-0.96!,f=-1.3) USER MOD Set 3.4: A 24 HIS : no HE2:sc= 0 K(o=-0.96,f=-2.6) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ -161:sc= 0 (180deg=-0.0117) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= -0.597 USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= -0.32 USER MOD Single : A 25 THR OG1 : rot -90:sc= 0.0302! USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 ASN : amide:sc= -2.95! K(o=-3!,f=-1.4) USER MOD Single : A 40 LYS NZ :NH3+ 157:sc= -0.0289 (180deg=-0.809) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 LYS NZ :NH3+ 150:sc= -0.248 (180deg=-1.26!) USER MOD Single : A 44 ASN : amide:sc= -0.0833 K(o=-0.083,f=-1.7!) USER MOD Single : A 46 THR OG1 : rot 95:sc= 1.28 USER MOD Single : A 47 LYS NZ :NH3+ 165:sc= -1.53! (180deg=-2.11!) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 SER OG : rot 180:sc= -0.412 USER MOD Single : A 52 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0372) USER MOD Single : A 55 SER OG : rot 103:sc= 1.17 USER MOD ----------------------------------------------------------------- ATOM 25 N TYR A 2 -11.208 -2.202 -9.699 1.00 0.00 N ATOM 26 CA TYR A 2 -12.171 -1.502 -8.812 1.00 0.00 C ATOM 27 C TYR A 2 -13.567 -2.100 -8.946 1.00 0.00 C ATOM 28 O TYR A 2 -14.517 -1.394 -9.227 1.00 0.00 O ATOM 29 CB TYR A 2 -12.237 -0.031 -9.224 1.00 0.00 C ATOM 30 CG TYR A 2 -10.867 0.621 -9.039 1.00 0.00 C ATOM 31 CD1 TYR A 2 -10.462 1.052 -7.793 1.00 0.00 C ATOM 32 CD2 TYR A 2 -10.028 0.806 -10.117 1.00 0.00 C ATOM 33 CE1 TYR A 2 -9.236 1.662 -7.629 1.00 0.00 C ATOM 34 CE2 TYR A 2 -8.799 1.415 -9.953 1.00 0.00 C ATOM 35 CZ TYR A 2 -8.395 1.847 -8.707 1.00 0.00 C ATOM 36 OH TYR A 2 -7.168 2.456 -8.541 1.00 0.00 O ATOM 0 HA TYR A 2 -11.836 -1.608 -7.780 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -12.551 0.051 -10.265 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -12.982 0.491 -8.624 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -11.109 0.911 -6.940 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -10.334 0.472 -11.097 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -8.932 1.998 -6.649 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -8.151 1.554 -10.806 1.00 0.00 H new ATOM 0 HH TYR A 2 -6.707 2.503 -9.404 1.00 0.00 H new ATOM 46 N ILE A 3 -13.659 -3.390 -8.747 1.00 0.00 N ATOM 47 CA ILE A 3 -14.980 -4.068 -8.855 1.00 0.00 C ATOM 48 C ILE A 3 -15.282 -4.844 -7.582 1.00 0.00 C ATOM 49 O ILE A 3 -14.423 -5.521 -7.052 1.00 0.00 O ATOM 50 CB ILE A 3 -14.923 -5.050 -10.027 1.00 0.00 C ATOM 51 CG1 ILE A 3 -14.315 -4.364 -11.246 1.00 0.00 C ATOM 52 CG2 ILE A 3 -16.356 -5.484 -10.373 1.00 0.00 C ATOM 53 CD1 ILE A 3 -14.330 -5.335 -12.428 1.00 0.00 C ATOM 0 H ILE A 3 -12.875 -4.000 -8.515 1.00 0.00 H new ATOM 0 HA ILE A 3 -15.759 -3.321 -9.009 1.00 0.00 H new ATOM 0 HB ILE A 3 -14.315 -5.912 -9.752 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -14.880 -3.464 -11.491 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -13.294 -4.050 -11.030 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -16.332 -6.185 -11.207 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -16.809 -5.966 -9.507 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -16.944 -4.609 -10.650 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -13.896 -4.850 -13.303 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -13.747 -6.221 -12.178 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -15.357 -5.626 -12.647 1.00 0.00 H new ATOM 65 N CYS A 4 -16.495 -4.738 -7.106 1.00 0.00 N ATOM 66 CA CYS A 4 -16.835 -5.473 -5.870 1.00 0.00 C ATOM 67 C CYS A 4 -16.992 -6.955 -6.134 1.00 0.00 C ATOM 68 O CYS A 4 -17.952 -7.384 -6.743 1.00 0.00 O ATOM 69 CB CYS A 4 -18.148 -4.960 -5.303 1.00 0.00 C ATOM 70 SG CYS A 4 -18.653 -5.640 -3.704 1.00 0.00 S ATOM 0 H CYS A 4 -17.247 -4.184 -7.516 1.00 0.00 H new ATOM 0 HA CYS A 4 -16.019 -5.314 -5.165 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -18.079 -3.876 -5.207 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -18.937 -5.166 -6.027 1.00 0.00 H new ATOM 0 HG CYS A 4 -19.911 -5.383 -3.501 1.00 0.00 H new ATOM 75 N GLU A 5 -16.046 -7.712 -5.672 1.00 0.00 N ATOM 76 CA GLU A 5 -16.123 -9.170 -5.884 1.00 0.00 C ATOM 77 C GLU A 5 -17.417 -9.726 -5.297 1.00 0.00 C ATOM 78 O GLU A 5 -17.812 -10.835 -5.596 1.00 0.00 O ATOM 79 CB GLU A 5 -14.933 -9.828 -5.172 1.00 0.00 C ATOM 80 CG GLU A 5 -13.636 -9.171 -5.650 1.00 0.00 C ATOM 81 CD GLU A 5 -12.466 -10.129 -5.409 1.00 0.00 C ATOM 82 OE1 GLU A 5 -12.250 -10.949 -6.285 1.00 0.00 O ATOM 83 OE2 GLU A 5 -11.855 -9.984 -4.364 1.00 0.00 O ATOM 0 H GLU A 5 -15.227 -7.384 -5.159 1.00 0.00 H new ATOM 0 HA GLU A 5 -16.101 -9.380 -6.953 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -15.034 -9.719 -4.092 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -14.913 -10.897 -5.384 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -13.708 -8.926 -6.710 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -13.471 -8.235 -5.117 1.00 0.00 H new ATOM 90 N GLU A 6 -18.055 -8.938 -4.469 1.00 0.00 N ATOM 91 CA GLU A 6 -19.316 -9.393 -3.852 1.00 0.00 C ATOM 92 C GLU A 6 -20.523 -8.968 -4.689 1.00 0.00 C ATOM 93 O GLU A 6 -21.192 -9.795 -5.278 1.00 0.00 O ATOM 94 CB GLU A 6 -19.423 -8.763 -2.452 1.00 0.00 C ATOM 95 CG GLU A 6 -20.358 -9.611 -1.585 1.00 0.00 C ATOM 96 CD GLU A 6 -21.769 -9.581 -2.177 1.00 0.00 C ATOM 97 OE1 GLU A 6 -22.472 -8.639 -1.852 1.00 0.00 O ATOM 98 OE2 GLU A 6 -22.063 -10.503 -2.920 1.00 0.00 O ATOM 0 H GLU A 6 -17.750 -8.003 -4.200 1.00 0.00 H new ATOM 0 HA GLU A 6 -19.311 -10.481 -3.791 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -18.437 -8.702 -1.992 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -19.803 -7.744 -2.527 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -19.994 -10.637 -1.536 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -20.372 -9.228 -0.564 1.00 0.00 H new ATOM 105 N CYS A 7 -20.782 -7.687 -4.728 1.00 0.00 N ATOM 106 CA CYS A 7 -21.943 -7.203 -5.524 1.00 0.00 C ATOM 107 C CYS A 7 -21.692 -7.387 -7.012 1.00 0.00 C ATOM 108 O CYS A 7 -22.466 -8.013 -7.707 1.00 0.00 O ATOM 109 CB CYS A 7 -22.126 -5.701 -5.276 1.00 0.00 C ATOM 110 SG CYS A 7 -22.369 -5.147 -3.597 1.00 0.00 S ATOM 0 H CYS A 7 -20.246 -6.964 -4.248 1.00 0.00 H new ATOM 0 HA CYS A 7 -22.823 -7.771 -5.223 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -21.249 -5.189 -5.672 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -22.982 -5.368 -5.864 1.00 0.00 H new ATOM 0 HG CYS A 7 -21.584 -4.139 -3.355 1.00 0.00 H new ATOM 115 N GLY A 8 -20.601 -6.825 -7.462 1.00 0.00 N ATOM 116 CA GLY A 8 -20.242 -6.928 -8.903 1.00 0.00 C ATOM 117 C GLY A 8 -20.256 -5.531 -9.523 1.00 0.00 C ATOM 118 O GLY A 8 -20.203 -5.376 -10.726 1.00 0.00 O ATOM 0 H GLY A 8 -19.942 -6.297 -6.889 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -19.256 -7.379 -9.013 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -20.949 -7.576 -9.421 1.00 0.00 H new ATOM 122 N ILE A 9 -20.328 -4.537 -8.671 1.00 0.00 N ATOM 123 CA ILE A 9 -20.351 -3.143 -9.167 1.00 0.00 C ATOM 124 C ILE A 9 -19.087 -2.829 -9.958 1.00 0.00 C ATOM 125 O ILE A 9 -18.011 -3.273 -9.608 1.00 0.00 O ATOM 126 CB ILE A 9 -20.425 -2.206 -7.961 1.00 0.00 C ATOM 127 CG1 ILE A 9 -20.814 -0.808 -8.420 1.00 0.00 C ATOM 128 CG2 ILE A 9 -19.039 -2.139 -7.307 1.00 0.00 C ATOM 129 CD1 ILE A 9 -22.338 -0.683 -8.403 1.00 0.00 C ATOM 0 H ILE A 9 -20.371 -4.639 -7.657 1.00 0.00 H new ATOM 0 HA ILE A 9 -21.213 -3.010 -9.821 1.00 0.00 H new ATOM 0 HB ILE A 9 -21.166 -2.578 -7.254 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -20.368 -0.059 -7.765 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -20.432 -0.622 -9.424 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -19.076 -1.474 -6.444 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -18.741 -3.136 -6.984 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -18.315 -1.759 -8.028 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -22.625 0.316 -8.731 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -22.771 -1.424 -9.075 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -22.706 -0.852 -7.391 1.00 0.00 H new ATOM 141 N ARG A 10 -19.248 -2.067 -11.015 1.00 0.00 N ATOM 142 CA ARG A 10 -18.077 -1.702 -11.858 1.00 0.00 C ATOM 143 C ARG A 10 -17.780 -0.205 -11.778 1.00 0.00 C ATOM 144 O ARG A 10 -18.483 0.596 -12.364 1.00 0.00 O ATOM 145 CB ARG A 10 -18.428 -2.049 -13.311 1.00 0.00 C ATOM 146 CG ARG A 10 -17.178 -1.930 -14.190 1.00 0.00 C ATOM 147 CD ARG A 10 -16.931 -3.267 -14.892 1.00 0.00 C ATOM 148 NE ARG A 10 -18.095 -3.570 -15.773 1.00 0.00 N ATOM 149 CZ ARG A 10 -18.046 -4.607 -16.564 1.00 0.00 C ATOM 150 NH1 ARG A 10 -17.165 -4.625 -17.525 1.00 0.00 N ATOM 151 NH2 ARG A 10 -18.882 -5.590 -16.367 1.00 0.00 N ATOM 0 H ARG A 10 -20.141 -1.685 -11.326 1.00 0.00 H new ATOM 0 HA ARG A 10 -17.199 -2.245 -11.507 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -18.828 -3.062 -13.366 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -19.206 -1.379 -13.677 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -17.310 -1.137 -14.926 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -16.315 -1.659 -13.582 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -16.015 -3.221 -15.480 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -16.798 -4.060 -14.157 1.00 0.00 H new ATOM 0 HE ARG A 10 -18.922 -2.973 -15.758 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -16.529 -3.837 -17.649 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -17.112 -5.427 -18.153 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -19.558 -5.539 -15.605 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -18.859 -6.409 -16.975 1.00 0.00 H new ATOM 178 N LYS A 12 -14.560 1.895 -12.450 1.00 0.00 N ATOM 179 CA LYS A 12 -13.137 2.087 -12.823 1.00 0.00 C ATOM 180 C LYS A 12 -12.460 3.162 -11.971 1.00 0.00 C ATOM 181 O LYS A 12 -11.249 3.210 -11.893 1.00 0.00 O ATOM 182 CB LYS A 12 -13.082 2.524 -14.294 1.00 0.00 C ATOM 183 CG LYS A 12 -13.875 1.531 -15.146 1.00 0.00 C ATOM 184 CD LYS A 12 -13.638 1.838 -16.627 1.00 0.00 C ATOM 185 CE LYS A 12 -12.614 0.849 -17.188 1.00 0.00 C ATOM 186 NZ LYS A 12 -13.252 -0.474 -17.444 1.00 0.00 N ATOM 0 HA LYS A 12 -12.610 1.147 -12.659 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -13.496 3.526 -14.403 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -12.047 2.568 -14.634 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -13.565 0.511 -14.920 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -14.938 1.601 -14.913 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -14.574 1.764 -17.180 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -13.278 2.860 -16.746 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -12.191 1.240 -18.113 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -11.790 0.732 -16.485 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -12.517 -1.207 -17.510 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -13.900 -0.703 -16.664 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -13.784 -0.436 -18.337 1.00 0.00 H new ATOM 200 N LYS A 13 -13.249 4.003 -11.346 1.00 0.00 N ATOM 201 CA LYS A 13 -12.647 5.075 -10.502 1.00 0.00 C ATOM 202 C LYS A 13 -12.653 4.684 -8.998 1.00 0.00 C ATOM 203 O LYS A 13 -13.586 4.056 -8.538 1.00 0.00 O ATOM 204 CB LYS A 13 -13.498 6.342 -10.676 1.00 0.00 C ATOM 205 CG LYS A 13 -13.587 6.686 -12.164 1.00 0.00 C ATOM 206 CD LYS A 13 -14.463 7.928 -12.344 1.00 0.00 C ATOM 207 CE LYS A 13 -15.918 7.492 -12.527 1.00 0.00 C ATOM 208 NZ LYS A 13 -16.196 7.191 -13.960 1.00 0.00 N ATOM 0 H LYS A 13 -14.268 3.993 -11.384 1.00 0.00 H new ATOM 0 HA LYS A 13 -11.614 5.232 -10.812 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -14.496 6.184 -10.267 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -13.055 7.171 -10.124 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -12.591 6.868 -12.567 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -14.007 5.847 -12.719 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -14.372 8.581 -11.476 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -14.130 8.501 -13.210 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -16.119 6.610 -11.918 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -16.586 8.279 -12.178 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -17.188 6.897 -14.067 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -16.024 8.042 -14.533 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -15.571 6.424 -14.281 1.00 0.00 H new ATOM 222 N PRO A 14 -11.603 5.062 -8.249 1.00 0.00 N ATOM 223 CA PRO A 14 -11.531 4.735 -6.817 1.00 0.00 C ATOM 224 C PRO A 14 -12.660 5.397 -6.033 1.00 0.00 C ATOM 225 O PRO A 14 -13.548 4.729 -5.563 1.00 0.00 O ATOM 226 CB PRO A 14 -10.182 5.315 -6.342 1.00 0.00 C ATOM 227 CG PRO A 14 -9.577 6.113 -7.530 1.00 0.00 C ATOM 228 CD PRO A 14 -10.435 5.809 -8.765 1.00 0.00 C ATOM 0 HA PRO A 14 -11.620 3.660 -6.659 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -10.326 5.963 -5.477 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -9.508 4.516 -6.033 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -9.577 7.182 -7.315 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -8.540 5.822 -7.701 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -10.744 6.727 -9.266 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -9.881 5.219 -9.495 1.00 0.00 H new ATOM 236 N SER A 15 -12.588 6.709 -5.916 1.00 0.00 N ATOM 237 CA SER A 15 -13.642 7.467 -5.164 1.00 0.00 C ATOM 238 C SER A 15 -14.987 6.749 -5.188 1.00 0.00 C ATOM 239 O SER A 15 -15.622 6.583 -4.166 1.00 0.00 O ATOM 240 CB SER A 15 -13.807 8.843 -5.823 1.00 0.00 C ATOM 241 OG SER A 15 -14.506 8.569 -7.028 1.00 0.00 O ATOM 0 H SER A 15 -11.844 7.284 -6.310 1.00 0.00 H new ATOM 0 HA SER A 15 -13.327 7.554 -4.124 1.00 0.00 H new ATOM 0 HB2 SER A 15 -14.367 9.526 -5.184 1.00 0.00 H new ATOM 0 HB3 SER A 15 -12.841 9.309 -6.020 1.00 0.00 H new ATOM 0 HG SER A 15 -14.656 9.405 -7.516 1.00 0.00 H new ATOM 247 N MET A 16 -15.396 6.334 -6.353 1.00 0.00 N ATOM 248 CA MET A 16 -16.692 5.626 -6.452 1.00 0.00 C ATOM 249 C MET A 16 -16.613 4.277 -5.744 1.00 0.00 C ATOM 250 O MET A 16 -17.465 3.942 -4.946 1.00 0.00 O ATOM 251 CB MET A 16 -17.009 5.403 -7.934 1.00 0.00 C ATOM 252 CG MET A 16 -17.586 6.693 -8.523 1.00 0.00 C ATOM 253 SD MET A 16 -19.329 7.049 -8.192 1.00 0.00 S ATOM 254 CE MET A 16 -19.983 6.474 -9.779 1.00 0.00 C ATOM 0 H MET A 16 -14.891 6.455 -7.231 1.00 0.00 H new ATOM 0 HA MET A 16 -17.472 6.223 -5.979 1.00 0.00 H new ATOM 0 HB2 MET A 16 -16.106 5.115 -8.472 1.00 0.00 H new ATOM 0 HB3 MET A 16 -17.722 4.586 -8.047 1.00 0.00 H new ATOM 0 HG2 MET A 16 -16.994 7.529 -8.149 1.00 0.00 H new ATOM 0 HG3 MET A 16 -17.447 6.662 -9.604 1.00 0.00 H new ATOM 0 HE1 MET A 16 -21.065 6.603 -9.795 1.00 0.00 H new ATOM 0 HE2 MET A 16 -19.536 7.053 -10.588 1.00 0.00 H new ATOM 0 HE3 MET A 16 -19.742 5.419 -9.911 1.00 0.00 H new ATOM 264 N LEU A 17 -15.585 3.522 -6.049 1.00 0.00 N ATOM 265 CA LEU A 17 -15.440 2.197 -5.397 1.00 0.00 C ATOM 266 C LEU A 17 -15.117 2.401 -3.916 1.00 0.00 C ATOM 267 O LEU A 17 -15.815 1.914 -3.054 1.00 0.00 O ATOM 268 CB LEU A 17 -14.277 1.447 -6.083 1.00 0.00 C ATOM 269 CG LEU A 17 -14.342 -0.087 -5.813 1.00 0.00 C ATOM 270 CD1 LEU A 17 -14.338 -0.363 -4.305 1.00 0.00 C ATOM 271 CD2 LEU A 17 -15.605 -0.709 -6.453 1.00 0.00 C ATOM 0 H LEU A 17 -14.852 3.768 -6.714 1.00 0.00 H new ATOM 0 HA LEU A 17 -16.362 1.622 -5.487 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -14.310 1.629 -7.157 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -13.327 1.840 -5.722 1.00 0.00 H new ATOM 0 HG LEU A 17 -13.462 -0.545 -6.265 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -14.384 -1.438 -4.132 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -13.425 0.037 -3.864 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -15.203 0.116 -3.845 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -15.626 -1.780 -6.250 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -16.495 -0.242 -6.031 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -15.586 -0.544 -7.530 1.00 0.00 H new ATOM 283 N LYS A 18 -14.055 3.130 -3.657 1.00 0.00 N ATOM 284 CA LYS A 18 -13.655 3.393 -2.246 1.00 0.00 C ATOM 285 C LYS A 18 -14.882 3.548 -1.352 1.00 0.00 C ATOM 286 O LYS A 18 -14.981 2.939 -0.307 1.00 0.00 O ATOM 287 CB LYS A 18 -12.856 4.704 -2.205 1.00 0.00 C ATOM 288 CG LYS A 18 -11.466 4.467 -2.802 1.00 0.00 C ATOM 289 CD LYS A 18 -10.680 5.787 -2.807 1.00 0.00 C ATOM 290 CE LYS A 18 -10.490 6.278 -1.368 1.00 0.00 C ATOM 291 NZ LYS A 18 -9.238 7.079 -1.253 1.00 0.00 N ATOM 0 H LYS A 18 -13.452 3.551 -4.364 1.00 0.00 H new ATOM 0 HA LYS A 18 -13.060 2.554 -1.886 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -13.378 5.479 -2.766 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -12.768 5.058 -1.178 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -10.932 3.715 -2.221 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -11.555 4.081 -3.817 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -9.710 5.643 -3.284 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -11.214 6.537 -3.390 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -11.345 6.883 -1.068 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -10.448 5.426 -0.689 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -9.123 7.405 -0.272 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -8.423 6.490 -1.520 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -9.293 7.902 -1.887 1.00 0.00 H new ATOM 305 N LYS A 19 -15.800 4.363 -1.780 1.00 0.00 N ATOM 306 CA LYS A 19 -17.014 4.563 -0.973 1.00 0.00 C ATOM 307 C LYS A 19 -17.875 3.304 -0.992 1.00 0.00 C ATOM 308 O LYS A 19 -18.452 2.921 0.009 1.00 0.00 O ATOM 309 CB LYS A 19 -17.819 5.721 -1.582 1.00 0.00 C ATOM 310 CG LYS A 19 -17.359 7.039 -0.954 1.00 0.00 C ATOM 311 CD LYS A 19 -18.173 8.188 -1.552 1.00 0.00 C ATOM 312 CE LYS A 19 -17.553 9.519 -1.119 1.00 0.00 C ATOM 313 NZ LYS A 19 -18.616 10.532 -0.872 1.00 0.00 N ATOM 0 H LYS A 19 -15.757 4.894 -2.650 1.00 0.00 H new ATOM 0 HA LYS A 19 -16.731 4.786 0.056 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -17.677 5.750 -2.662 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -18.884 5.572 -1.405 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -17.492 7.007 0.127 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -16.296 7.194 -1.140 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -18.185 8.115 -2.639 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -19.209 8.129 -1.218 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -16.962 9.375 -0.214 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -16.872 9.878 -1.891 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -18.179 11.429 -0.579 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -19.163 10.681 -1.744 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -19.250 10.194 -0.120 1.00 0.00 H new ATOM 327 N HIS A 20 -17.924 2.669 -2.133 1.00 0.00 N ATOM 328 CA HIS A 20 -18.737 1.438 -2.244 1.00 0.00 C ATOM 329 C HIS A 20 -18.280 0.392 -1.239 1.00 0.00 C ATOM 330 O HIS A 20 -19.082 -0.163 -0.515 1.00 0.00 O ATOM 331 CB HIS A 20 -18.565 0.855 -3.656 1.00 0.00 C ATOM 332 CG HIS A 20 -19.370 -0.418 -3.762 1.00 0.00 C ATOM 333 ND1 HIS A 20 -20.419 -0.583 -4.469 1.00 0.00 N ATOM 334 CD2 HIS A 20 -19.158 -1.619 -3.130 1.00 0.00 C ATOM 335 CE1 HIS A 20 -20.874 -1.767 -4.329 1.00 0.00 C ATOM 336 NE2 HIS A 20 -20.123 -2.452 -3.500 1.00 0.00 N ATOM 0 H HIS A 20 -17.438 2.952 -2.984 1.00 0.00 H new ATOM 0 HA HIS A 20 -19.778 1.692 -2.046 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -18.898 1.575 -4.404 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -17.512 0.653 -3.855 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -20.836 0.133 -5.064 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -18.349 -1.846 -2.452 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -21.754 -2.151 -4.824 1.00 0.00 H new ATOM 344 N ILE A 21 -16.997 0.138 -1.207 1.00 0.00 N ATOM 345 CA ILE A 21 -16.495 -0.878 -0.245 1.00 0.00 C ATOM 346 C ILE A 21 -16.796 -0.451 1.185 1.00 0.00 C ATOM 347 O ILE A 21 -16.985 -1.279 2.055 1.00 0.00 O ATOM 348 CB ILE A 21 -14.975 -1.067 -0.438 1.00 0.00 C ATOM 349 CG1 ILE A 21 -14.596 -2.506 -0.104 1.00 0.00 C ATOM 350 CG2 ILE A 21 -14.202 -0.148 0.527 1.00 0.00 C ATOM 351 CD1 ILE A 21 -14.930 -3.416 -1.292 1.00 0.00 C ATOM 0 H ILE A 21 -16.291 0.582 -1.794 1.00 0.00 H new ATOM 0 HA ILE A 21 -17.001 -1.825 -0.433 1.00 0.00 H new ATOM 0 HB ILE A 21 -14.725 -0.828 -1.472 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -13.533 -2.568 0.127 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -15.135 -2.838 0.784 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -13.131 -0.288 0.383 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -14.462 0.891 0.326 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -14.466 -0.396 1.555 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -14.658 -4.444 -1.051 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -15.998 -3.363 -1.502 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -14.371 -3.089 -2.169 1.00 0.00 H new ATOM 363 N ARG A 22 -16.846 0.834 1.404 1.00 0.00 N ATOM 364 CA ARG A 22 -17.136 1.318 2.773 1.00 0.00 C ATOM 365 C ARG A 22 -18.614 1.162 3.082 1.00 0.00 C ATOM 366 O ARG A 22 -19.012 1.209 4.216 1.00 0.00 O ATOM 367 CB ARG A 22 -16.769 2.807 2.851 1.00 0.00 C ATOM 368 CG ARG A 22 -15.256 2.942 3.039 1.00 0.00 C ATOM 369 CD ARG A 22 -14.877 4.423 3.006 1.00 0.00 C ATOM 370 NE ARG A 22 -14.096 4.750 4.232 1.00 0.00 N ATOM 371 CZ ARG A 22 -14.027 5.989 4.636 1.00 0.00 C ATOM 372 NH1 ARG A 22 -15.124 6.690 4.710 1.00 0.00 N ATOM 373 NH2 ARG A 22 -12.863 6.483 4.953 1.00 0.00 N ATOM 0 H ARG A 22 -16.700 1.558 0.701 1.00 0.00 H new ATOM 0 HA ARG A 22 -16.558 0.738 3.492 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -17.082 3.319 1.941 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -17.294 3.281 3.680 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -14.954 2.498 3.987 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -14.730 2.402 2.252 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -14.288 4.641 2.115 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -15.774 5.040 2.955 1.00 0.00 H new ATOM 0 HE ARG A 22 -13.620 4.012 4.751 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -16.017 6.268 4.454 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -15.089 7.660 5.024 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -12.027 5.903 4.883 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -12.789 7.449 5.271 1.00 0.00 H new ATOM 387 N THR A 23 -19.405 0.974 2.070 1.00 0.00 N ATOM 388 CA THR A 23 -20.854 0.816 2.327 1.00 0.00 C ATOM 389 C THR A 23 -21.168 -0.594 2.829 1.00 0.00 C ATOM 390 O THR A 23 -22.290 -0.889 3.191 1.00 0.00 O ATOM 391 CB THR A 23 -21.614 1.069 1.025 1.00 0.00 C ATOM 392 OG1 THR A 23 -20.923 2.127 0.391 1.00 0.00 O ATOM 393 CG2 THR A 23 -23.001 1.656 1.323 1.00 0.00 C ATOM 0 H THR A 23 -19.117 0.924 1.093 1.00 0.00 H new ATOM 0 HA THR A 23 -21.158 1.530 3.093 1.00 0.00 H new ATOM 0 HB THR A 23 -21.693 0.145 0.453 1.00 0.00 H new ATOM 0 HG1 THR A 23 -21.361 2.341 -0.459 1.00 0.00 H new ATOM 0 HG21 THR A 23 -23.531 1.831 0.387 1.00 0.00 H new ATOM 0 HG22 THR A 23 -23.569 0.956 1.936 1.00 0.00 H new ATOM 0 HG23 THR A 23 -22.890 2.599 1.859 1.00 0.00 H new ATOM 401 N HIS A 24 -20.169 -1.444 2.841 1.00 0.00 N ATOM 402 CA HIS A 24 -20.402 -2.835 3.319 1.00 0.00 C ATOM 403 C HIS A 24 -20.091 -2.940 4.806 1.00 0.00 C ATOM 404 O HIS A 24 -20.155 -4.009 5.381 1.00 0.00 O ATOM 405 CB HIS A 24 -19.458 -3.793 2.566 1.00 0.00 C ATOM 406 CG HIS A 24 -20.063 -4.171 1.210 1.00 0.00 C ATOM 407 ND1 HIS A 24 -21.141 -4.845 1.029 1.00 0.00 N ATOM 408 CD2 HIS A 24 -19.602 -3.884 -0.063 1.00 0.00 C ATOM 409 CE1 HIS A 24 -21.378 -4.990 -0.226 1.00 0.00 C ATOM 410 NE2 HIS A 24 -20.453 -4.412 -0.933 1.00 0.00 N ATOM 0 H HIS A 24 -19.216 -1.235 2.544 1.00 0.00 H new ATOM 0 HA HIS A 24 -21.445 -3.096 3.140 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -18.487 -3.319 2.420 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -19.289 -4.691 3.160 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -21.728 -5.214 1.777 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -18.708 -3.329 -0.305 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -22.227 -5.518 -0.636 1.00 0.00 H new ATOM 418 N THR A 25 -19.758 -1.826 5.408 1.00 0.00 N ATOM 419 CA THR A 25 -19.440 -1.852 6.854 1.00 0.00 C ATOM 420 C THR A 25 -20.704 -1.687 7.680 1.00 0.00 C ATOM 421 O THR A 25 -21.428 -2.633 7.919 1.00 0.00 O ATOM 422 CB THR A 25 -18.497 -0.681 7.150 1.00 0.00 C ATOM 423 OG1 THR A 25 -18.934 0.363 6.324 1.00 0.00 O ATOM 424 CG2 THR A 25 -17.071 -0.985 6.672 1.00 0.00 C ATOM 0 H THR A 25 -19.695 -0.912 4.960 1.00 0.00 H new ATOM 0 HA THR A 25 -18.978 -2.805 7.110 1.00 0.00 H new ATOM 0 HB THR A 25 -18.499 -0.469 8.219 1.00 0.00 H new ATOM 0 HG1 THR A 25 -18.464 0.319 5.465 1.00 0.00 H new ATOM 0 HG21 THR A 25 -16.424 -0.137 6.895 1.00 0.00 H new ATOM 0 HG22 THR A 25 -16.697 -1.871 7.184 1.00 0.00 H new ATOM 0 HG23 THR A 25 -17.078 -1.163 5.597 1.00 0.00 H new ATOM 432 N ASP A 26 -20.942 -0.484 8.098 1.00 0.00 N ATOM 433 CA ASP A 26 -22.147 -0.209 8.908 1.00 0.00 C ATOM 434 C ASP A 26 -22.491 1.258 8.802 1.00 0.00 C ATOM 435 O ASP A 26 -23.050 1.848 9.705 1.00 0.00 O ATOM 436 CB ASP A 26 -21.849 -0.553 10.374 1.00 0.00 C ATOM 437 CG ASP A 26 -21.876 -2.072 10.553 1.00 0.00 C ATOM 438 OD1 ASP A 26 -20.831 -2.662 10.330 1.00 0.00 O ATOM 439 OD2 ASP A 26 -22.938 -2.557 10.905 1.00 0.00 O ATOM 0 H ASP A 26 -20.350 0.325 7.912 1.00 0.00 H new ATOM 0 HA ASP A 26 -22.983 -0.809 8.548 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -20.874 -0.159 10.661 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -22.586 -0.085 11.026 1.00 0.00 H new ATOM 444 N VAL A 27 -22.143 1.813 7.683 1.00 0.00 N ATOM 445 CA VAL A 27 -22.419 3.246 7.449 1.00 0.00 C ATOM 446 C VAL A 27 -23.745 3.442 6.696 1.00 0.00 C ATOM 447 O VAL A 27 -23.824 4.182 5.741 1.00 0.00 O ATOM 448 CB VAL A 27 -21.241 3.794 6.625 1.00 0.00 C ATOM 449 CG1 VAL A 27 -21.043 2.915 5.393 1.00 0.00 C ATOM 450 CG2 VAL A 27 -21.520 5.237 6.196 1.00 0.00 C ATOM 0 H VAL A 27 -21.676 1.331 6.915 1.00 0.00 H new ATOM 0 HA VAL A 27 -22.517 3.777 8.396 1.00 0.00 H new ATOM 0 HB VAL A 27 -20.337 3.783 7.234 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -20.210 3.297 4.804 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -20.828 1.893 5.706 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -21.950 2.926 4.789 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -20.679 5.613 5.614 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -22.424 5.268 5.588 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -21.656 5.860 7.080 1.00 0.00 H new ATOM 460 N ARG A 28 -24.756 2.758 7.158 1.00 0.00 N ATOM 461 CA ARG A 28 -26.104 2.858 6.521 1.00 0.00 C ATOM 462 C ARG A 28 -27.137 3.329 7.573 1.00 0.00 C ATOM 463 O ARG A 28 -27.845 2.523 8.140 1.00 0.00 O ATOM 464 CB ARG A 28 -26.504 1.447 6.057 1.00 0.00 C ATOM 465 CG ARG A 28 -25.717 1.085 4.795 1.00 0.00 C ATOM 466 CD ARG A 28 -25.432 -0.419 4.796 1.00 0.00 C ATOM 467 NE ARG A 28 -24.586 -0.753 5.974 1.00 0.00 N ATOM 468 CZ ARG A 28 -24.649 -1.950 6.489 1.00 0.00 C ATOM 469 NH1 ARG A 28 -24.442 -2.981 5.715 1.00 0.00 N ATOM 470 NH2 ARG A 28 -24.915 -2.076 7.759 1.00 0.00 N ATOM 0 H ARG A 28 -24.707 2.127 7.958 1.00 0.00 H new ATOM 0 HA ARG A 28 -26.078 3.561 5.689 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -26.302 0.722 6.845 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -27.574 1.408 5.855 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -26.285 1.359 3.906 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -24.782 1.645 4.761 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -26.366 -0.979 4.833 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -24.925 -0.706 3.875 1.00 0.00 H new ATOM 0 HE ARG A 28 -23.963 -0.052 6.375 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -24.235 -2.843 4.726 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -24.487 -3.925 6.100 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -25.070 -1.247 8.332 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -24.968 -3.004 8.179 1.00 0.00 H new ATOM 484 N PRO A 29 -27.206 4.636 7.818 1.00 0.00 N ATOM 485 CA PRO A 29 -28.153 5.186 8.804 1.00 0.00 C ATOM 486 C PRO A 29 -29.619 4.891 8.474 1.00 0.00 C ATOM 487 O PRO A 29 -30.489 5.126 9.289 1.00 0.00 O ATOM 488 CB PRO A 29 -27.912 6.708 8.778 1.00 0.00 C ATOM 489 CG PRO A 29 -26.727 6.979 7.809 1.00 0.00 C ATOM 490 CD PRO A 29 -26.367 5.643 7.140 1.00 0.00 C ATOM 0 HA PRO A 29 -27.982 4.730 9.779 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -28.808 7.232 8.444 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -27.681 7.076 9.778 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -27.005 7.721 7.060 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -25.871 7.380 8.352 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -26.571 5.670 6.070 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -25.307 5.416 7.257 1.00 0.00 H new ATOM 498 N TYR A 30 -29.876 4.385 7.300 1.00 0.00 N ATOM 499 CA TYR A 30 -31.291 4.085 6.944 1.00 0.00 C ATOM 500 C TYR A 30 -31.662 2.654 7.337 1.00 0.00 C ATOM 501 O TYR A 30 -31.873 1.814 6.490 1.00 0.00 O ATOM 502 CB TYR A 30 -31.462 4.250 5.425 1.00 0.00 C ATOM 503 CG TYR A 30 -31.258 5.721 5.049 1.00 0.00 C ATOM 504 CD1 TYR A 30 -32.198 6.669 5.402 1.00 0.00 C ATOM 505 CD2 TYR A 30 -30.131 6.123 4.357 1.00 0.00 C ATOM 506 CE1 TYR A 30 -32.014 7.996 5.070 1.00 0.00 C ATOM 507 CE2 TYR A 30 -29.949 7.451 4.028 1.00 0.00 C ATOM 508 CZ TYR A 30 -30.889 8.397 4.381 1.00 0.00 C ATOM 509 OH TYR A 30 -30.706 9.724 4.050 1.00 0.00 O ATOM 0 H TYR A 30 -29.183 4.169 6.584 1.00 0.00 H new ATOM 0 HA TYR A 30 -31.944 4.772 7.483 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -30.743 3.625 4.896 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -32.455 3.920 5.121 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -33.084 6.370 5.942 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -29.388 5.393 4.072 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -32.758 8.727 5.352 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -29.063 7.752 3.489 1.00 0.00 H new ATOM 0 HH TYR A 30 -29.859 9.827 3.567 1.00 0.00 H new ATOM 519 N HIS A 31 -31.740 2.411 8.623 1.00 0.00 N ATOM 520 CA HIS A 31 -32.096 1.042 9.098 1.00 0.00 C ATOM 521 C HIS A 31 -33.609 0.862 9.183 1.00 0.00 C ATOM 522 O HIS A 31 -34.298 1.688 9.748 1.00 0.00 O ATOM 523 CB HIS A 31 -31.515 0.852 10.511 1.00 0.00 C ATOM 524 CG HIS A 31 -29.986 0.927 10.462 1.00 0.00 C ATOM 525 ND1 HIS A 31 -29.216 -0.062 10.511 1.00 0.00 N ATOM 526 CD2 HIS A 31 -29.158 2.029 10.375 1.00 0.00 C ATOM 527 CE1 HIS A 31 -27.998 0.299 10.467 1.00 0.00 C ATOM 528 NE2 HIS A 31 -27.865 1.619 10.380 1.00 0.00 N ATOM 0 H HIS A 31 -31.573 3.098 9.358 1.00 0.00 H new ATOM 0 HA HIS A 31 -31.692 0.315 8.393 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -31.904 1.620 11.180 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -31.828 -0.111 10.915 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -29.488 3.055 10.313 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -27.166 -0.389 10.497 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -27.013 2.178 10.330 1.00 0.00 H new ATOM 536 N CYS A 32 -34.109 -0.214 8.619 1.00 0.00 N ATOM 537 CA CYS A 32 -35.573 -0.434 8.677 1.00 0.00 C ATOM 538 C CYS A 32 -36.032 -0.499 10.132 1.00 0.00 C ATOM 539 O CYS A 32 -35.396 -1.127 10.955 1.00 0.00 O ATOM 540 CB CYS A 32 -35.918 -1.776 8.005 1.00 0.00 C ATOM 541 SG CYS A 32 -37.505 -2.518 8.478 1.00 0.00 S ATOM 0 H CYS A 32 -33.571 -0.931 8.132 1.00 0.00 H new ATOM 0 HA CYS A 32 -36.071 0.389 8.164 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -35.915 -1.630 6.925 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -35.125 -2.488 8.232 1.00 0.00 H new ATOM 0 HG CYS A 32 -38.021 -3.130 7.453 1.00 0.00 H new ATOM 546 N THR A 33 -37.125 0.147 10.425 1.00 0.00 N ATOM 547 CA THR A 33 -37.627 0.123 11.823 1.00 0.00 C ATOM 548 C THR A 33 -37.925 -1.305 12.268 1.00 0.00 C ATOM 549 O THR A 33 -37.920 -1.604 13.446 1.00 0.00 O ATOM 550 CB THR A 33 -38.922 0.939 11.884 1.00 0.00 C ATOM 551 OG1 THR A 33 -38.571 2.233 11.433 1.00 0.00 O ATOM 552 CG2 THR A 33 -39.368 1.147 13.339 1.00 0.00 C ATOM 0 H THR A 33 -37.686 0.685 9.764 1.00 0.00 H new ATOM 0 HA THR A 33 -36.867 0.542 12.482 1.00 0.00 H new ATOM 0 HB THR A 33 -39.702 0.436 11.312 1.00 0.00 H new ATOM 0 HG1 THR A 33 -39.363 2.810 11.446 1.00 0.00 H new ATOM 0 HG21 THR A 33 -40.289 1.729 13.357 1.00 0.00 H new ATOM 0 HG22 THR A 33 -39.541 0.179 13.809 1.00 0.00 H new ATOM 0 HG23 THR A 33 -38.591 1.681 13.885 1.00 0.00 H new ATOM 560 N TYR A 34 -38.177 -2.160 11.312 1.00 0.00 N ATOM 561 CA TYR A 34 -38.480 -3.578 11.647 1.00 0.00 C ATOM 562 C TYR A 34 -37.258 -4.478 11.439 1.00 0.00 C ATOM 563 O TYR A 34 -36.617 -4.881 12.388 1.00 0.00 O ATOM 564 CB TYR A 34 -39.616 -4.059 10.725 1.00 0.00 C ATOM 565 CG TYR A 34 -40.772 -3.051 10.769 1.00 0.00 C ATOM 566 CD1 TYR A 34 -40.666 -1.830 10.129 1.00 0.00 C ATOM 567 CD2 TYR A 34 -41.938 -3.351 11.442 1.00 0.00 C ATOM 568 CE1 TYR A 34 -41.709 -0.927 10.164 1.00 0.00 C ATOM 569 CE2 TYR A 34 -42.982 -2.446 11.475 1.00 0.00 C ATOM 570 CZ TYR A 34 -42.874 -1.229 10.837 1.00 0.00 C ATOM 571 OH TYR A 34 -43.916 -0.325 10.871 1.00 0.00 O ATOM 0 H TYR A 34 -38.186 -1.936 10.317 1.00 0.00 H new ATOM 0 HA TYR A 34 -38.768 -3.636 12.697 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -39.250 -4.164 9.704 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -39.964 -5.042 11.042 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -39.760 -1.581 9.597 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -42.036 -4.301 11.947 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -41.612 0.023 9.660 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -43.890 -2.694 12.005 1.00 0.00 H new ATOM 0 HH TYR A 34 -44.659 -0.701 11.388 1.00 0.00 H new ATOM 581 N CYS A 35 -36.957 -4.775 10.200 1.00 0.00 N ATOM 582 CA CYS A 35 -35.780 -5.649 9.920 1.00 0.00 C ATOM 583 C CYS A 35 -34.484 -5.009 10.384 1.00 0.00 C ATOM 584 O CYS A 35 -34.485 -3.991 11.048 1.00 0.00 O ATOM 585 CB CYS A 35 -35.663 -5.864 8.402 1.00 0.00 C ATOM 586 SG CYS A 35 -37.166 -6.173 7.473 1.00 0.00 S ATOM 0 H CYS A 35 -37.470 -4.454 9.379 1.00 0.00 H new ATOM 0 HA CYS A 35 -35.933 -6.587 10.454 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -35.184 -4.982 7.977 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -34.990 -6.705 8.235 1.00 0.00 H new ATOM 0 HG CYS A 35 -38.014 -5.211 7.687 1.00 0.00 H new ATOM 591 N ASN A 36 -33.397 -5.635 10.012 1.00 0.00 N ATOM 592 CA ASN A 36 -32.063 -5.118 10.395 1.00 0.00 C ATOM 593 C ASN A 36 -31.319 -4.655 9.150 1.00 0.00 C ATOM 594 O ASN A 36 -30.207 -4.172 9.225 1.00 0.00 O ATOM 595 CB ASN A 36 -31.269 -6.257 11.052 1.00 0.00 C ATOM 596 CG ASN A 36 -29.818 -5.813 11.256 1.00 0.00 C ATOM 597 OD1 ASN A 36 -28.898 -6.601 11.164 1.00 0.00 O ATOM 598 ND2 ASN A 36 -29.572 -4.562 11.534 1.00 0.00 N ATOM 0 H ASN A 36 -33.384 -6.489 9.455 1.00 0.00 H new ATOM 0 HA ASN A 36 -32.175 -4.281 11.085 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -31.718 -6.523 12.009 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -31.304 -7.148 10.425 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -28.611 -4.250 11.673 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -30.341 -3.896 11.612 1.00 0.00 H new ATOM 605 N PHE A 37 -31.960 -4.814 8.019 1.00 0.00 N ATOM 606 CA PHE A 37 -31.326 -4.396 6.751 1.00 0.00 C ATOM 607 C PHE A 37 -31.383 -2.888 6.612 1.00 0.00 C ATOM 608 O PHE A 37 -32.432 -2.295 6.775 1.00 0.00 O ATOM 609 CB PHE A 37 -32.107 -5.033 5.593 1.00 0.00 C ATOM 610 CG PHE A 37 -31.168 -5.246 4.406 1.00 0.00 C ATOM 611 CD1 PHE A 37 -30.129 -6.157 4.486 1.00 0.00 C ATOM 612 CD2 PHE A 37 -31.347 -4.530 3.237 1.00 0.00 C ATOM 613 CE1 PHE A 37 -29.284 -6.347 3.411 1.00 0.00 C ATOM 614 CE2 PHE A 37 -30.500 -4.723 2.165 1.00 0.00 C ATOM 615 CZ PHE A 37 -29.470 -5.630 2.253 1.00 0.00 C ATOM 0 H PHE A 37 -32.893 -5.215 7.928 1.00 0.00 H new ATOM 0 HA PHE A 37 -30.283 -4.714 6.738 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -32.535 -5.985 5.908 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -32.938 -4.390 5.303 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -29.979 -6.722 5.394 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -32.154 -3.816 3.162 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -28.476 -7.060 3.480 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -30.646 -4.160 1.255 1.00 0.00 H new ATOM 0 HZ PHE A 37 -28.808 -5.779 1.413 1.00 0.00 H new ATOM 625 N SER A 38 -30.255 -2.293 6.313 1.00 0.00 N ATOM 626 CA SER A 38 -30.222 -0.820 6.159 1.00 0.00 C ATOM 627 C SER A 38 -29.701 -0.423 4.794 1.00 0.00 C ATOM 628 O SER A 38 -29.212 -1.248 4.048 1.00 0.00 O ATOM 629 CB SER A 38 -29.288 -0.251 7.231 1.00 0.00 C ATOM 630 OG SER A 38 -29.501 1.152 7.165 1.00 0.00 O ATOM 0 H SER A 38 -29.363 -2.767 6.171 1.00 0.00 H new ATOM 0 HA SER A 38 -31.234 -0.428 6.265 1.00 0.00 H new ATOM 0 HB2 SER A 38 -29.528 -0.645 8.219 1.00 0.00 H new ATOM 0 HB3 SER A 38 -28.248 -0.506 7.030 1.00 0.00 H new ATOM 0 HG SER A 38 -28.733 1.618 7.557 1.00 0.00 H new ATOM 636 N PHE A 39 -29.821 0.841 4.499 1.00 0.00 N ATOM 637 CA PHE A 39 -29.348 1.344 3.194 1.00 0.00 C ATOM 638 C PHE A 39 -28.498 2.593 3.376 1.00 0.00 C ATOM 639 O PHE A 39 -28.507 3.212 4.421 1.00 0.00 O ATOM 640 CB PHE A 39 -30.586 1.687 2.366 1.00 0.00 C ATOM 641 CG PHE A 39 -31.594 0.543 2.506 1.00 0.00 C ATOM 642 CD1 PHE A 39 -32.495 0.527 3.557 1.00 0.00 C ATOM 643 CD2 PHE A 39 -31.604 -0.501 1.599 1.00 0.00 C ATOM 644 CE1 PHE A 39 -33.387 -0.516 3.699 1.00 0.00 C ATOM 645 CE2 PHE A 39 -32.499 -1.543 1.743 1.00 0.00 C ATOM 646 CZ PHE A 39 -33.389 -1.548 2.793 1.00 0.00 C ATOM 0 H PHE A 39 -30.229 1.545 5.113 1.00 0.00 H new ATOM 0 HA PHE A 39 -28.736 0.590 2.700 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -31.025 2.623 2.710 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -30.315 1.828 1.320 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -32.500 1.337 4.271 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -30.908 -0.501 0.773 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -34.084 -0.521 4.524 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -32.501 -2.355 1.031 1.00 0.00 H new ATOM 0 HZ PHE A 39 -34.089 -2.363 2.904 1.00 0.00 H new ATOM 656 N LYS A 40 -27.767 2.932 2.363 1.00 0.00 N ATOM 657 CA LYS A 40 -26.910 4.132 2.451 1.00 0.00 C ATOM 658 C LYS A 40 -27.657 5.361 1.950 1.00 0.00 C ATOM 659 O LYS A 40 -27.234 6.479 2.170 1.00 0.00 O ATOM 660 CB LYS A 40 -25.686 3.872 1.563 1.00 0.00 C ATOM 661 CG LYS A 40 -24.794 5.122 1.487 1.00 0.00 C ATOM 662 CD LYS A 40 -24.424 5.567 2.901 1.00 0.00 C ATOM 663 CE LYS A 40 -23.134 6.390 2.846 1.00 0.00 C ATOM 664 NZ LYS A 40 -23.118 7.253 1.632 1.00 0.00 N ATOM 0 H LYS A 40 -27.726 2.429 1.477 1.00 0.00 H new ATOM 0 HA LYS A 40 -26.618 4.319 3.485 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -25.113 3.034 1.961 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -26.011 3.589 0.562 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -23.892 4.905 0.914 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -25.317 5.924 0.966 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -25.231 6.160 3.332 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -24.289 4.698 3.545 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -23.051 7.008 3.740 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -22.271 5.724 2.838 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -22.477 8.057 1.786 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -22.788 6.699 0.816 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -24.078 7.606 1.445 1.00 0.00 H new ATOM 678 N THR A 41 -28.765 5.128 1.298 1.00 0.00 N ATOM 679 CA THR A 41 -29.559 6.265 0.772 1.00 0.00 C ATOM 680 C THR A 41 -31.037 6.095 1.077 1.00 0.00 C ATOM 681 O THR A 41 -31.510 4.997 1.297 1.00 0.00 O ATOM 682 CB THR A 41 -29.374 6.309 -0.743 1.00 0.00 C ATOM 683 OG1 THR A 41 -30.201 5.281 -1.251 1.00 0.00 O ATOM 684 CG2 THR A 41 -27.946 5.885 -1.125 1.00 0.00 C ATOM 0 H THR A 41 -29.149 4.202 1.110 1.00 0.00 H new ATOM 0 HA THR A 41 -29.216 7.185 1.245 1.00 0.00 H new ATOM 0 HB THR A 41 -29.590 7.310 -1.116 1.00 0.00 H new ATOM 0 HG1 THR A 41 -30.129 5.256 -2.228 1.00 0.00 H new ATOM 0 HG21 THR A 41 -27.833 5.922 -2.208 1.00 0.00 H new ATOM 0 HG22 THR A 41 -27.229 6.563 -0.662 1.00 0.00 H new ATOM 0 HG23 THR A 41 -27.763 4.869 -0.776 1.00 0.00 H new ATOM 692 N LYS A 42 -31.740 7.190 1.085 1.00 0.00 N ATOM 693 CA LYS A 42 -33.184 7.127 1.370 1.00 0.00 C ATOM 694 C LYS A 42 -33.934 6.482 0.212 1.00 0.00 C ATOM 695 O LYS A 42 -35.082 6.108 0.343 1.00 0.00 O ATOM 696 CB LYS A 42 -33.702 8.560 1.560 1.00 0.00 C ATOM 697 CG LYS A 42 -35.056 8.514 2.268 1.00 0.00 C ATOM 698 CD LYS A 42 -35.999 9.525 1.613 1.00 0.00 C ATOM 699 CE LYS A 42 -37.220 9.725 2.512 1.00 0.00 C ATOM 700 NZ LYS A 42 -36.800 10.188 3.865 1.00 0.00 N ATOM 0 H LYS A 42 -31.370 8.124 0.905 1.00 0.00 H new ATOM 0 HA LYS A 42 -33.347 6.530 2.267 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -32.991 9.142 2.146 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -33.800 9.055 0.594 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -35.479 7.511 2.206 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -34.935 8.744 3.326 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -35.485 10.474 1.460 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -36.309 9.168 0.631 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -37.894 10.455 2.064 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -37.774 8.790 2.597 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -37.548 10.782 4.276 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -36.635 9.364 4.478 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -35.923 10.741 3.786 1.00 0.00 H new ATOM 714 N GLY A 43 -33.267 6.361 -0.905 1.00 0.00 N ATOM 715 CA GLY A 43 -33.928 5.739 -2.085 1.00 0.00 C ATOM 716 C GLY A 43 -34.307 4.289 -1.780 1.00 0.00 C ATOM 717 O GLY A 43 -35.454 3.985 -1.522 1.00 0.00 O ATOM 0 H GLY A 43 -32.303 6.663 -1.049 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -34.820 6.306 -2.352 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -33.259 5.774 -2.945 1.00 0.00 H new ATOM 721 N ASN A 44 -33.331 3.424 -1.816 1.00 0.00 N ATOM 722 CA ASN A 44 -33.610 1.997 -1.532 1.00 0.00 C ATOM 723 C ASN A 44 -34.516 1.851 -0.314 1.00 0.00 C ATOM 724 O ASN A 44 -35.421 1.042 -0.304 1.00 0.00 O ATOM 725 CB ASN A 44 -32.278 1.294 -1.244 1.00 0.00 C ATOM 726 CG ASN A 44 -31.576 0.978 -2.567 1.00 0.00 C ATOM 727 OD1 ASN A 44 -32.207 0.765 -3.583 1.00 0.00 O ATOM 728 ND2 ASN A 44 -30.271 0.939 -2.598 1.00 0.00 N ATOM 0 H ASN A 44 -32.359 3.646 -2.029 1.00 0.00 H new ATOM 0 HA ASN A 44 -34.111 1.554 -2.393 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -31.644 1.930 -0.626 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -32.452 0.376 -0.683 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -29.788 0.731 -3.472 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -29.735 1.117 -1.749 1.00 0.00 H new ATOM 735 N LEU A 45 -34.254 2.639 0.692 1.00 0.00 N ATOM 736 CA LEU A 45 -35.090 2.560 1.916 1.00 0.00 C ATOM 737 C LEU A 45 -36.565 2.705 1.561 1.00 0.00 C ATOM 738 O LEU A 45 -37.389 1.914 1.973 1.00 0.00 O ATOM 739 CB LEU A 45 -34.663 3.714 2.855 1.00 0.00 C ATOM 740 CG LEU A 45 -35.561 3.779 4.127 1.00 0.00 C ATOM 741 CD1 LEU A 45 -36.942 4.405 3.801 1.00 0.00 C ATOM 742 CD2 LEU A 45 -35.746 2.365 4.715 1.00 0.00 C ATOM 0 H LEU A 45 -33.503 3.328 0.717 1.00 0.00 H new ATOM 0 HA LEU A 45 -34.951 1.595 2.403 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -33.622 3.578 3.150 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -34.721 4.661 2.319 1.00 0.00 H new ATOM 0 HG LEU A 45 -35.066 4.412 4.863 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -37.549 4.439 4.706 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -36.802 5.417 3.420 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -37.447 3.800 3.048 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -36.375 2.420 5.604 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -36.221 1.722 3.974 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -34.773 1.953 4.984 1.00 0.00 H new ATOM 754 N THR A 46 -36.870 3.716 0.796 1.00 0.00 N ATOM 755 CA THR A 46 -38.283 3.932 0.402 1.00 0.00 C ATOM 756 C THR A 46 -38.834 2.717 -0.334 1.00 0.00 C ATOM 757 O THR A 46 -39.995 2.386 -0.205 1.00 0.00 O ATOM 758 CB THR A 46 -38.342 5.142 -0.533 1.00 0.00 C ATOM 759 OG1 THR A 46 -37.681 6.183 0.159 1.00 0.00 O ATOM 760 CG2 THR A 46 -39.785 5.639 -0.692 1.00 0.00 C ATOM 0 H THR A 46 -36.204 4.396 0.430 1.00 0.00 H new ATOM 0 HA THR A 46 -38.881 4.097 1.298 1.00 0.00 H new ATOM 0 HB THR A 46 -37.919 4.880 -1.503 1.00 0.00 H new ATOM 0 HG1 THR A 46 -36.743 6.219 -0.123 1.00 0.00 H new ATOM 0 HG21 THR A 46 -39.802 6.499 -1.361 1.00 0.00 H new ATOM 0 HG22 THR A 46 -40.400 4.842 -1.110 1.00 0.00 H new ATOM 0 HG23 THR A 46 -40.179 5.929 0.282 1.00 0.00 H new ATOM 768 N LYS A 47 -37.990 2.071 -1.093 1.00 0.00 N ATOM 769 CA LYS A 47 -38.456 0.878 -1.840 1.00 0.00 C ATOM 770 C LYS A 47 -38.721 -0.289 -0.893 1.00 0.00 C ATOM 771 O LYS A 47 -39.504 -1.168 -1.196 1.00 0.00 O ATOM 772 CB LYS A 47 -37.365 0.471 -2.842 1.00 0.00 C ATOM 773 CG LYS A 47 -37.251 1.557 -3.921 1.00 0.00 C ATOM 774 CD LYS A 47 -36.148 1.178 -4.923 1.00 0.00 C ATOM 775 CE LYS A 47 -36.496 -0.150 -5.613 1.00 0.00 C ATOM 776 NZ LYS A 47 -37.971 -0.296 -5.775 1.00 0.00 N ATOM 0 H LYS A 47 -37.009 2.318 -1.225 1.00 0.00 H new ATOM 0 HA LYS A 47 -39.385 1.124 -2.355 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -36.411 0.346 -2.330 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -37.610 -0.489 -3.297 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -38.203 1.670 -4.439 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -37.023 2.518 -3.461 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -36.036 1.966 -5.668 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -35.192 1.089 -4.407 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -36.013 -0.195 -6.589 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -36.107 -0.982 -5.026 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -38.172 -1.057 -6.455 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -38.400 -0.530 -4.857 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -38.372 0.597 -6.126 1.00 0.00 H new ATOM 790 N HIS A 48 -38.065 -0.280 0.237 1.00 0.00 N ATOM 791 CA HIS A 48 -38.277 -1.387 1.206 1.00 0.00 C ATOM 792 C HIS A 48 -39.510 -1.121 2.058 1.00 0.00 C ATOM 793 O HIS A 48 -40.098 -2.032 2.608 1.00 0.00 O ATOM 794 CB HIS A 48 -37.051 -1.482 2.129 1.00 0.00 C ATOM 795 CG HIS A 48 -37.307 -2.552 3.193 1.00 0.00 C ATOM 796 ND1 HIS A 48 -37.336 -3.810 2.971 1.00 0.00 N ATOM 797 CD2 HIS A 48 -37.558 -2.418 4.557 1.00 0.00 C ATOM 798 CE1 HIS A 48 -37.577 -4.462 4.044 1.00 0.00 C ATOM 799 NE2 HIS A 48 -37.725 -3.647 5.063 1.00 0.00 N ATOM 0 H HIS A 48 -37.400 0.438 0.526 1.00 0.00 H new ATOM 0 HA HIS A 48 -38.418 -2.317 0.655 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -36.163 -1.733 1.549 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -36.861 -0.519 2.602 1.00 0.00 H new ATOM 0 HD1 HIS A 48 -37.186 -4.238 2.057 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -37.609 -1.490 5.107 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -37.649 -5.538 4.104 1.00 0.00 H new ATOM 807 N MET A 49 -39.881 0.128 2.153 1.00 0.00 N ATOM 808 CA MET A 49 -41.073 0.477 2.964 1.00 0.00 C ATOM 809 C MET A 49 -42.318 0.551 2.087 1.00 0.00 C ATOM 810 O MET A 49 -43.419 0.320 2.545 1.00 0.00 O ATOM 811 CB MET A 49 -40.836 1.853 3.601 1.00 0.00 C ATOM 812 CG MET A 49 -39.764 1.726 4.686 1.00 0.00 C ATOM 813 SD MET A 49 -40.081 0.563 6.037 1.00 0.00 S ATOM 814 CE MET A 49 -38.893 1.253 7.215 1.00 0.00 C ATOM 0 H MET A 49 -39.410 0.914 1.705 1.00 0.00 H new ATOM 0 HA MET A 49 -41.225 -0.288 3.726 1.00 0.00 H new ATOM 0 HB2 MET A 49 -40.520 2.569 2.842 1.00 0.00 H new ATOM 0 HB3 MET A 49 -41.763 2.233 4.031 1.00 0.00 H new ATOM 0 HG2 MET A 49 -38.830 1.437 4.205 1.00 0.00 H new ATOM 0 HG3 MET A 49 -39.606 2.713 5.121 1.00 0.00 H new ATOM 0 HE1 MET A 49 -39.032 0.783 8.189 1.00 0.00 H new ATOM 0 HE2 MET A 49 -37.879 1.064 6.862 1.00 0.00 H new ATOM 0 HE3 MET A 49 -39.052 2.328 7.305 1.00 0.00 H new ATOM 824 N LYS A 50 -42.118 0.872 0.837 1.00 0.00 N ATOM 825 CA LYS A 50 -43.276 0.966 -0.087 1.00 0.00 C ATOM 826 C LYS A 50 -43.940 -0.395 -0.261 1.00 0.00 C ATOM 827 O LYS A 50 -45.135 -0.531 -0.092 1.00 0.00 O ATOM 828 CB LYS A 50 -42.764 1.445 -1.453 1.00 0.00 C ATOM 829 CG LYS A 50 -43.955 1.859 -2.321 1.00 0.00 C ATOM 830 CD LYS A 50 -43.664 1.501 -3.780 1.00 0.00 C ATOM 831 CE LYS A 50 -42.389 2.222 -4.228 1.00 0.00 C ATOM 832 NZ LYS A 50 -42.386 2.404 -5.707 1.00 0.00 N ATOM 0 H LYS A 50 -41.208 1.071 0.421 1.00 0.00 H new ATOM 0 HA LYS A 50 -44.008 1.661 0.325 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -42.083 2.286 -1.325 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -42.201 0.650 -1.943 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -44.859 1.353 -1.983 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -44.135 2.930 -2.226 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -43.543 0.423 -3.886 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -44.502 1.792 -4.413 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -42.321 3.192 -3.736 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -41.514 1.648 -3.924 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -41.515 2.894 -5.995 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -42.430 1.474 -6.171 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -43.211 2.971 -5.989 1.00 0.00 H new ATOM 846 N SER A 51 -43.150 -1.378 -0.597 1.00 0.00 N ATOM 847 CA SER A 51 -43.717 -2.736 -0.787 1.00 0.00 C ATOM 848 C SER A 51 -44.688 -3.081 0.336 1.00 0.00 C ATOM 849 O SER A 51 -44.756 -2.392 1.334 1.00 0.00 O ATOM 850 CB SER A 51 -42.563 -3.749 -0.771 1.00 0.00 C ATOM 851 OG SER A 51 -43.199 -5.004 -0.957 1.00 0.00 O ATOM 0 H SER A 51 -42.144 -1.298 -0.746 1.00 0.00 H new ATOM 0 HA SER A 51 -44.255 -2.768 -1.735 1.00 0.00 H new ATOM 0 HB2 SER A 51 -41.844 -3.546 -1.564 1.00 0.00 H new ATOM 0 HB3 SER A 51 -42.016 -3.715 0.171 1.00 0.00 H new ATOM 0 HG SER A 51 -42.525 -5.715 -0.961 1.00 0.00 H new ATOM 857 N LYS A 52 -45.422 -4.144 0.154 1.00 0.00 N ATOM 858 CA LYS A 52 -46.392 -4.547 1.201 1.00 0.00 C ATOM 859 C LYS A 52 -45.673 -5.161 2.397 1.00 0.00 C ATOM 860 O LYS A 52 -46.268 -5.871 3.182 1.00 0.00 O ATOM 861 CB LYS A 52 -47.343 -5.595 0.604 1.00 0.00 C ATOM 862 CG LYS A 52 -48.128 -4.963 -0.549 1.00 0.00 C ATOM 863 CD LYS A 52 -47.661 -5.578 -1.870 1.00 0.00 C ATOM 864 CE LYS A 52 -48.259 -4.781 -3.031 1.00 0.00 C ATOM 865 NZ LYS A 52 -47.496 -3.520 -3.246 1.00 0.00 N ATOM 0 H LYS A 52 -45.390 -4.745 -0.670 1.00 0.00 H new ATOM 0 HA LYS A 52 -46.940 -3.667 1.537 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -46.777 -6.455 0.246 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -48.028 -5.960 1.369 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -49.196 -5.131 -0.413 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -47.974 -3.884 -0.562 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -46.573 -5.566 -1.927 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -47.972 -6.621 -1.930 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -48.242 -5.383 -3.940 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -49.303 -4.550 -2.821 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -47.815 -3.067 -4.126 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -47.658 -2.875 -2.446 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -46.481 -3.736 -3.316 1.00 0.00 H new ATOM 879 N ALA A 53 -44.404 -4.877 2.512 1.00 0.00 N ATOM 880 CA ALA A 53 -43.633 -5.437 3.650 1.00 0.00 C ATOM 881 C ALA A 53 -44.297 -5.081 4.975 1.00 0.00 C ATOM 882 O ALA A 53 -45.309 -5.647 5.337 1.00 0.00 O ATOM 883 CB ALA A 53 -42.223 -4.830 3.623 1.00 0.00 C ATOM 0 H ALA A 53 -43.874 -4.286 1.871 1.00 0.00 H new ATOM 0 HA ALA A 53 -43.593 -6.522 3.558 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -41.639 -5.229 4.452 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -41.736 -5.083 2.681 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -42.292 -3.746 3.716 1.00 0.00 H new ATOM 889 N HIS A 54 -43.711 -4.149 5.679 1.00 0.00 N ATOM 890 CA HIS A 54 -44.295 -3.746 6.980 1.00 0.00 C ATOM 891 C HIS A 54 -44.083 -2.260 7.242 1.00 0.00 C ATOM 892 O HIS A 54 -43.147 -1.873 7.913 1.00 0.00 O ATOM 893 CB HIS A 54 -43.599 -4.545 8.081 1.00 0.00 C ATOM 894 CG HIS A 54 -42.154 -4.840 7.672 1.00 0.00 C ATOM 895 ND1 HIS A 54 -41.707 -5.994 7.355 1.00 0.00 N ATOM 896 CD2 HIS A 54 -41.050 -3.991 7.598 1.00 0.00 C ATOM 897 CE1 HIS A 54 -40.457 -5.949 7.102 1.00 0.00 C ATOM 898 NE2 HIS A 54 -39.997 -4.733 7.235 1.00 0.00 N ATOM 0 H HIS A 54 -42.860 -3.656 5.408 1.00 0.00 H new ATOM 0 HA HIS A 54 -45.367 -3.942 6.964 1.00 0.00 H new ATOM 0 HB2 HIS A 54 -43.615 -3.984 9.016 1.00 0.00 H new ATOM 0 HB3 HIS A 54 -44.134 -5.478 8.260 1.00 0.00 H new ATOM 0 HD1 HIS A 54 -42.275 -6.840 7.310 1.00 0.00 H new ATOM 0 HD2 HIS A 54 -41.046 -2.930 7.797 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -39.859 -6.802 6.816 1.00 0.00 H new ATOM 906 N SER A 55 -44.959 -1.456 6.710 1.00 0.00 N ATOM 907 CA SER A 55 -44.827 0.006 6.918 1.00 0.00 C ATOM 908 C SER A 55 -46.015 0.744 6.310 1.00 0.00 C ATOM 909 O SER A 55 -45.911 1.322 5.247 1.00 0.00 O ATOM 910 CB SER A 55 -43.542 0.479 6.224 1.00 0.00 C ATOM 911 OG SER A 55 -43.484 -0.298 5.037 1.00 0.00 O ATOM 0 H SER A 55 -45.755 -1.748 6.144 1.00 0.00 H new ATOM 0 HA SER A 55 -44.794 0.215 7.987 1.00 0.00 H new ATOM 0 HB2 SER A 55 -43.579 1.545 6.001 1.00 0.00 H new ATOM 0 HB3 SER A 55 -42.666 0.314 6.852 1.00 0.00 H new ATOM 0 HG SER A 55 -43.760 0.250 4.273 1.00 0.00 H new