USER MOD reduce.3.24.130724 H: found=0, std=0, add=449, rem=0, adj=30 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 137:sc= -0.953! USER MOD Set 1.2: A 35 CYS SG : rot 53:sc= 0.299 USER MOD Set 1.3: A 48 HIS : no HE2:sc= 0.0456 X(o=-1,f=-1.2) USER MOD Set 1.4: A 54 HIS : no HE2:sc= -0.425 K(o=-1,f=-4.4) USER MOD Set 2.1: A 41 THR OG1 : rot 150:sc=0.000326 USER MOD Set 2.2: A 44 ASN :FLIP amide:sc= -0.0295 F(o=-2.6!,f=-0.029) USER MOD Set 3.1: A 31 HIS :FLIP no HD1:sc= -7.81! C(o=-13!,f=-12!) USER MOD Set 3.2: A 38 SER OG : rot -178:sc= -4.07! USER MOD Set 4.1: A 4 CYS SG : rot 148:sc= 0.617 USER MOD Set 4.2: A 7 CYS SG : rot 122:sc= 0.322 USER MOD Set 4.3: A 20 HIS : no HE2:sc= -3.04! X(o=-2!,f=-2) USER MOD Set 4.4: A 24 HIS : no HE2:sc= 0.0687 K(o=-2,f=-4.1) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0455) USER MOD Single : A 13 LYS NZ :NH3+ 144:sc= -0.0868 (180deg=-0.781) USER MOD Single : A 15 SER OG : rot 180:sc= -0.165 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+ -162:sc=-0.00753 (180deg=-0.0949) USER MOD Single : A 23 THR OG1 : rot 18:sc= -0.448! USER MOD Single : A 25 THR OG1 : rot -109:sc= -0.0506! USER MOD Single : A 30 TYR OH : rot 180:sc= -0.019 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 :FLIP amide:sc= 0.62 F(o=-1.6,f=0.62) USER MOD Single : A 40 LYS NZ :NH3+ -132:sc= 0 (180deg=-0.458) USER MOD Single : A 42 LYS NZ :NH3+ 150:sc= -0.0579 (180deg=-0.586) USER MOD Single : A 46 THR OG1 : rot 82:sc= 0.88 USER MOD Single : A 47 LYS NZ :NH3+ -151:sc= -0.129 (180deg=-0.645) USER MOD Single : A 49 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ -157:sc= -0.0708 (180deg=-0.662) USER MOD Single : A 55 SER OG : rot 79:sc= 0.442 USER MOD ----------------------------------------------------------------- ATOM 25 N TYR A 2 -11.412 -2.155 -10.010 1.00 0.00 N ATOM 26 CA TYR A 2 -12.477 -1.642 -9.103 1.00 0.00 C ATOM 27 C TYR A 2 -13.770 -2.430 -9.278 1.00 0.00 C ATOM 28 O TYR A 2 -14.783 -1.882 -9.669 1.00 0.00 O ATOM 29 CB TYR A 2 -12.748 -0.176 -9.459 1.00 0.00 C ATOM 30 CG TYR A 2 -11.453 0.628 -9.321 1.00 0.00 C ATOM 31 CD1 TYR A 2 -11.001 1.022 -8.078 1.00 0.00 C ATOM 32 CD2 TYR A 2 -10.720 0.972 -10.439 1.00 0.00 C ATOM 33 CE1 TYR A 2 -9.835 1.748 -7.955 1.00 0.00 C ATOM 34 CE2 TYR A 2 -9.554 1.699 -10.315 1.00 0.00 C ATOM 35 CZ TYR A 2 -9.102 2.092 -9.072 1.00 0.00 C ATOM 36 OH TYR A 2 -7.935 2.817 -8.948 1.00 0.00 O ATOM 0 HA TYR A 2 -12.142 -1.745 -8.071 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -13.128 -0.102 -10.478 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -13.515 0.234 -8.802 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -11.565 0.760 -7.195 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -11.062 0.670 -11.418 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -9.493 2.050 -6.976 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -8.991 1.963 -11.198 1.00 0.00 H new ATOM 0 HH TYR A 2 -7.549 2.969 -9.836 1.00 0.00 H new ATOM 46 N ILE A 3 -13.705 -3.705 -8.986 1.00 0.00 N ATOM 47 CA ILE A 3 -14.913 -4.566 -9.123 1.00 0.00 C ATOM 48 C ILE A 3 -15.245 -5.231 -7.791 1.00 0.00 C ATOM 49 O ILE A 3 -14.600 -6.183 -7.401 1.00 0.00 O ATOM 50 CB ILE A 3 -14.605 -5.658 -10.150 1.00 0.00 C ATOM 51 CG1 ILE A 3 -14.014 -5.033 -11.408 1.00 0.00 C ATOM 52 CG2 ILE A 3 -15.919 -6.364 -10.523 1.00 0.00 C ATOM 53 CD1 ILE A 3 -13.752 -6.133 -12.440 1.00 0.00 C ATOM 0 H ILE A 3 -12.866 -4.184 -8.659 1.00 0.00 H new ATOM 0 HA ILE A 3 -15.760 -3.956 -9.437 1.00 0.00 H new ATOM 0 HB ILE A 3 -13.893 -6.366 -9.727 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -14.699 -4.290 -11.816 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -13.086 -4.513 -11.169 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -15.717 -7.146 -11.255 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -16.360 -6.808 -9.630 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -16.613 -5.639 -10.949 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -13.329 -5.692 -13.343 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -13.051 -6.859 -12.028 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -14.689 -6.633 -12.685 1.00 0.00 H new ATOM 65 N CYS A 4 -16.248 -4.727 -7.106 1.00 0.00 N ATOM 66 CA CYS A 4 -16.597 -5.350 -5.804 1.00 0.00 C ATOM 67 C CYS A 4 -16.699 -6.857 -5.945 1.00 0.00 C ATOM 68 O CYS A 4 -17.532 -7.363 -6.669 1.00 0.00 O ATOM 69 CB CYS A 4 -17.947 -4.824 -5.304 1.00 0.00 C ATOM 70 SG CYS A 4 -18.682 -5.723 -3.920 1.00 0.00 S ATOM 0 H CYS A 4 -16.821 -3.932 -7.389 1.00 0.00 H new ATOM 0 HA CYS A 4 -15.810 -5.095 -5.094 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -17.822 -3.782 -5.010 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -18.651 -4.838 -6.136 1.00 0.00 H new ATOM 0 HG CYS A 4 -19.355 -4.897 -3.175 1.00 0.00 H new ATOM 75 N GLU A 5 -15.857 -7.542 -5.241 1.00 0.00 N ATOM 76 CA GLU A 5 -15.875 -9.020 -5.309 1.00 0.00 C ATOM 77 C GLU A 5 -17.212 -9.591 -4.836 1.00 0.00 C ATOM 78 O GLU A 5 -17.520 -10.737 -5.097 1.00 0.00 O ATOM 79 CB GLU A 5 -14.762 -9.557 -4.398 1.00 0.00 C ATOM 80 CG GLU A 5 -13.421 -9.451 -5.129 1.00 0.00 C ATOM 81 CD GLU A 5 -12.297 -9.896 -4.191 1.00 0.00 C ATOM 82 OE1 GLU A 5 -12.639 -10.482 -3.178 1.00 0.00 O ATOM 83 OE2 GLU A 5 -11.161 -9.622 -4.540 1.00 0.00 O ATOM 0 H GLU A 5 -15.154 -7.142 -4.619 1.00 0.00 H new ATOM 0 HA GLU A 5 -15.725 -9.321 -6.346 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -14.730 -8.988 -3.469 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -14.963 -10.594 -4.130 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -13.431 -10.073 -6.024 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -13.252 -8.425 -5.456 1.00 0.00 H new ATOM 90 N GLU A 6 -17.984 -8.786 -4.150 1.00 0.00 N ATOM 91 CA GLU A 6 -19.289 -9.279 -3.664 1.00 0.00 C ATOM 92 C GLU A 6 -20.405 -8.983 -4.666 1.00 0.00 C ATOM 93 O GLU A 6 -20.940 -9.883 -5.282 1.00 0.00 O ATOM 94 CB GLU A 6 -19.610 -8.577 -2.334 1.00 0.00 C ATOM 95 CG GLU A 6 -20.647 -9.403 -1.572 1.00 0.00 C ATOM 96 CD GLU A 6 -19.950 -10.576 -0.878 1.00 0.00 C ATOM 97 OE1 GLU A 6 -18.796 -10.792 -1.209 1.00 0.00 O ATOM 98 OE2 GLU A 6 -20.612 -11.188 -0.058 1.00 0.00 O ATOM 0 H GLU A 6 -17.762 -7.819 -3.912 1.00 0.00 H new ATOM 0 HA GLU A 6 -19.228 -10.359 -3.533 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -18.704 -8.468 -1.738 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -19.992 -7.573 -2.521 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -21.155 -8.780 -0.836 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -21.410 -9.772 -2.258 1.00 0.00 H new ATOM 105 N CYS A 7 -20.738 -7.727 -4.810 1.00 0.00 N ATOM 106 CA CYS A 7 -21.818 -7.367 -5.769 1.00 0.00 C ATOM 107 C CYS A 7 -21.318 -7.423 -7.203 1.00 0.00 C ATOM 108 O CYS A 7 -21.964 -7.984 -8.067 1.00 0.00 O ATOM 109 CB CYS A 7 -22.276 -5.927 -5.494 1.00 0.00 C ATOM 110 SG CYS A 7 -22.461 -5.409 -3.791 1.00 0.00 S ATOM 0 H CYS A 7 -20.314 -6.945 -4.311 1.00 0.00 H new ATOM 0 HA CYS A 7 -22.634 -8.078 -5.639 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -21.563 -5.254 -5.971 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -23.234 -5.782 -5.992 1.00 0.00 H new ATOM 0 HG CYS A 7 -21.704 -4.376 -3.567 1.00 0.00 H new ATOM 115 N GLY A 8 -20.170 -6.834 -7.428 1.00 0.00 N ATOM 116 CA GLY A 8 -19.595 -6.830 -8.801 1.00 0.00 C ATOM 117 C GLY A 8 -19.688 -5.423 -9.398 1.00 0.00 C ATOM 118 O GLY A 8 -19.491 -5.234 -10.583 1.00 0.00 O ATOM 0 H GLY A 8 -19.610 -6.358 -6.720 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -18.555 -7.154 -8.770 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -20.131 -7.539 -9.432 1.00 0.00 H new ATOM 122 N ILE A 9 -19.988 -4.459 -8.560 1.00 0.00 N ATOM 123 CA ILE A 9 -20.097 -3.070 -9.062 1.00 0.00 C ATOM 124 C ILE A 9 -18.816 -2.657 -9.778 1.00 0.00 C ATOM 125 O ILE A 9 -17.737 -2.779 -9.237 1.00 0.00 O ATOM 126 CB ILE A 9 -20.348 -2.130 -7.870 1.00 0.00 C ATOM 127 CG1 ILE A 9 -20.915 -0.810 -8.372 1.00 0.00 C ATOM 128 CG2 ILE A 9 -19.017 -1.843 -7.151 1.00 0.00 C ATOM 129 CD1 ILE A 9 -22.439 -0.913 -8.447 1.00 0.00 C ATOM 0 H ILE A 9 -20.159 -4.580 -7.562 1.00 0.00 H new ATOM 0 HA ILE A 9 -20.923 -3.008 -9.771 1.00 0.00 H new ATOM 0 HB ILE A 9 -21.051 -2.605 -7.186 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -20.626 0.001 -7.704 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -20.506 -0.575 -9.354 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -19.196 -1.177 -6.307 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -18.589 -2.779 -6.791 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -18.323 -1.370 -7.846 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -22.850 0.030 -8.806 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -22.716 -1.714 -9.132 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -22.838 -1.129 -7.456 1.00 0.00 H new ATOM 141 N ARG A 10 -18.961 -2.180 -10.987 1.00 0.00 N ATOM 142 CA ARG A 10 -17.761 -1.753 -11.757 1.00 0.00 C ATOM 143 C ARG A 10 -17.630 -0.233 -11.781 1.00 0.00 C ATOM 144 O ARG A 10 -18.271 0.434 -12.570 1.00 0.00 O ATOM 145 CB ARG A 10 -17.917 -2.259 -13.201 1.00 0.00 C ATOM 146 CG ARG A 10 -16.558 -2.206 -13.906 1.00 0.00 C ATOM 147 CD ARG A 10 -16.669 -2.913 -15.258 1.00 0.00 C ATOM 148 NE ARG A 10 -17.532 -2.098 -16.160 1.00 0.00 N ATOM 149 CZ ARG A 10 -18.022 -2.640 -17.243 1.00 0.00 C ATOM 150 NH1 ARG A 10 -18.706 -3.747 -17.138 1.00 0.00 N ATOM 151 NH2 ARG A 10 -17.814 -2.058 -18.392 1.00 0.00 N ATOM 0 H ARG A 10 -19.853 -2.069 -11.470 1.00 0.00 H new ATOM 0 HA ARG A 10 -16.870 -2.165 -11.283 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -18.300 -3.279 -13.201 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -18.642 -1.646 -13.737 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -16.247 -1.171 -14.047 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -15.796 -2.686 -13.292 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -15.680 -3.042 -15.698 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -17.093 -3.909 -15.129 1.00 0.00 H new ATOM 0 HE ARG A 10 -17.738 -1.125 -15.933 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -18.850 -4.173 -16.222 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -19.097 -4.186 -17.972 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -17.276 -1.193 -18.435 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -18.190 -2.468 -19.247 1.00 0.00 H new ATOM 178 N LYS A 12 -14.849 2.331 -12.393 1.00 0.00 N ATOM 179 CA LYS A 12 -13.457 2.674 -12.775 1.00 0.00 C ATOM 180 C LYS A 12 -12.882 3.771 -11.882 1.00 0.00 C ATOM 181 O LYS A 12 -11.696 4.034 -11.915 1.00 0.00 O ATOM 182 CB LYS A 12 -13.471 3.181 -14.223 1.00 0.00 C ATOM 183 CG LYS A 12 -13.959 2.061 -15.144 1.00 0.00 C ATOM 184 CD LYS A 12 -14.474 2.674 -16.448 1.00 0.00 C ATOM 185 CE LYS A 12 -14.735 1.557 -17.459 1.00 0.00 C ATOM 186 NZ LYS A 12 -13.456 1.095 -18.068 1.00 0.00 N ATOM 0 HA LYS A 12 -12.836 1.785 -12.665 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -14.123 4.050 -14.310 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -12.472 3.501 -14.518 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -13.147 1.364 -15.351 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -14.751 1.492 -14.657 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -15.390 3.235 -16.263 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -13.744 3.378 -16.846 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -15.233 0.722 -16.966 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -15.408 1.914 -18.239 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -13.661 0.449 -18.857 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -12.924 1.915 -18.422 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -12.890 0.598 -17.351 1.00 0.00 H new ATOM 200 N LYS A 13 -13.729 4.388 -11.096 1.00 0.00 N ATOM 201 CA LYS A 13 -13.241 5.470 -10.198 1.00 0.00 C ATOM 202 C LYS A 13 -13.069 4.951 -8.741 1.00 0.00 C ATOM 203 O LYS A 13 -13.965 4.319 -8.218 1.00 0.00 O ATOM 204 CB LYS A 13 -14.308 6.580 -10.190 1.00 0.00 C ATOM 205 CG LYS A 13 -14.181 7.418 -11.472 1.00 0.00 C ATOM 206 CD LYS A 13 -12.911 8.282 -11.415 1.00 0.00 C ATOM 207 CE LYS A 13 -13.295 9.746 -11.627 1.00 0.00 C ATOM 208 NZ LYS A 13 -14.250 10.192 -10.574 1.00 0.00 N ATOM 0 H LYS A 13 -14.728 4.189 -11.040 1.00 0.00 H new ATOM 0 HA LYS A 13 -12.276 5.830 -10.556 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -15.304 6.142 -10.126 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -14.182 7.215 -9.313 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -14.145 6.762 -12.342 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -15.058 8.054 -11.588 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -12.415 8.159 -10.452 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -12.204 7.963 -12.181 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -12.401 10.370 -11.604 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -13.745 9.871 -12.612 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -14.053 11.182 -10.324 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -15.223 10.112 -10.932 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -14.141 9.594 -9.730 1.00 0.00 H new ATOM 222 N PRO A 14 -11.916 5.219 -8.094 1.00 0.00 N ATOM 223 CA PRO A 14 -11.705 4.754 -6.718 1.00 0.00 C ATOM 224 C PRO A 14 -12.724 5.373 -5.771 1.00 0.00 C ATOM 225 O PRO A 14 -13.476 4.673 -5.138 1.00 0.00 O ATOM 226 CB PRO A 14 -10.291 5.238 -6.341 1.00 0.00 C ATOM 227 CG PRO A 14 -9.746 6.068 -7.535 1.00 0.00 C ATOM 228 CD PRO A 14 -10.779 5.974 -8.668 1.00 0.00 C ATOM 0 HA PRO A 14 -11.814 3.672 -6.644 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -10.322 5.844 -5.436 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -9.638 4.390 -6.134 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -9.591 7.106 -7.242 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -8.781 5.682 -7.862 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -11.091 6.964 -9.000 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -10.365 5.463 -9.537 1.00 0.00 H new ATOM 236 N SER A 15 -12.731 6.680 -5.697 1.00 0.00 N ATOM 237 CA SER A 15 -13.701 7.354 -4.789 1.00 0.00 C ATOM 238 C SER A 15 -15.060 6.665 -4.841 1.00 0.00 C ATOM 239 O SER A 15 -15.719 6.504 -3.832 1.00 0.00 O ATOM 240 CB SER A 15 -13.867 8.811 -5.247 1.00 0.00 C ATOM 241 OG SER A 15 -14.310 8.705 -6.593 1.00 0.00 O ATOM 0 H SER A 15 -12.114 7.301 -6.220 1.00 0.00 H new ATOM 0 HA SER A 15 -13.323 7.306 -3.768 1.00 0.00 H new ATOM 0 HB2 SER A 15 -14.592 9.342 -4.630 1.00 0.00 H new ATOM 0 HB3 SER A 15 -12.927 9.359 -5.179 1.00 0.00 H new ATOM 0 HG SER A 15 -14.444 9.602 -6.965 1.00 0.00 H new ATOM 247 N MET A 16 -15.449 6.261 -6.019 1.00 0.00 N ATOM 248 CA MET A 16 -16.757 5.581 -6.156 1.00 0.00 C ATOM 249 C MET A 16 -16.691 4.185 -5.541 1.00 0.00 C ATOM 250 O MET A 16 -17.498 3.839 -4.700 1.00 0.00 O ATOM 251 CB MET A 16 -17.090 5.459 -7.647 1.00 0.00 C ATOM 252 CG MET A 16 -17.610 6.807 -8.155 1.00 0.00 C ATOM 253 SD MET A 16 -19.273 7.302 -7.640 1.00 0.00 S ATOM 254 CE MET A 16 -19.706 8.232 -9.131 1.00 0.00 C ATOM 0 H MET A 16 -14.919 6.373 -6.883 1.00 0.00 H new ATOM 0 HA MET A 16 -17.524 6.159 -5.640 1.00 0.00 H new ATOM 0 HB2 MET A 16 -16.203 5.162 -8.207 1.00 0.00 H new ATOM 0 HB3 MET A 16 -17.840 4.683 -7.803 1.00 0.00 H new ATOM 0 HG2 MET A 16 -16.913 7.581 -7.833 1.00 0.00 H new ATOM 0 HG3 MET A 16 -17.585 6.789 -9.245 1.00 0.00 H new ATOM 0 HE1 MET A 16 -20.713 8.635 -9.029 1.00 0.00 H new ATOM 0 HE2 MET A 16 -19.000 9.051 -9.267 1.00 0.00 H new ATOM 0 HE3 MET A 16 -19.666 7.571 -9.997 1.00 0.00 H new ATOM 264 N LEU A 17 -15.728 3.402 -5.970 1.00 0.00 N ATOM 265 CA LEU A 17 -15.610 2.037 -5.408 1.00 0.00 C ATOM 266 C LEU A 17 -15.269 2.149 -3.932 1.00 0.00 C ATOM 267 O LEU A 17 -15.985 1.659 -3.085 1.00 0.00 O ATOM 268 CB LEU A 17 -14.468 1.304 -6.137 1.00 0.00 C ATOM 269 CG LEU A 17 -14.600 -0.239 -5.979 1.00 0.00 C ATOM 270 CD1 LEU A 17 -14.638 -0.620 -4.490 1.00 0.00 C ATOM 271 CD2 LEU A 17 -15.875 -0.750 -6.683 1.00 0.00 C ATOM 0 H LEU A 17 -15.034 3.652 -6.674 1.00 0.00 H new ATOM 0 HA LEU A 17 -16.544 1.489 -5.533 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -14.480 1.567 -7.195 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -13.508 1.633 -5.738 1.00 0.00 H new ATOM 0 HG LEU A 17 -13.732 -0.706 -6.445 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -14.731 -1.702 -4.393 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -13.719 -0.290 -4.006 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -15.492 -0.139 -4.013 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -15.950 -1.831 -6.561 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -16.750 -0.274 -6.241 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -15.827 -0.507 -7.744 1.00 0.00 H new ATOM 283 N LYS A 18 -14.167 2.806 -3.661 1.00 0.00 N ATOM 284 CA LYS A 18 -13.729 2.986 -2.254 1.00 0.00 C ATOM 285 C LYS A 18 -14.930 3.191 -1.336 1.00 0.00 C ATOM 286 O LYS A 18 -15.015 2.612 -0.275 1.00 0.00 O ATOM 287 CB LYS A 18 -12.840 4.236 -2.181 1.00 0.00 C ATOM 288 CG LYS A 18 -11.499 3.943 -2.859 1.00 0.00 C ATOM 289 CD LYS A 18 -10.523 5.083 -2.562 1.00 0.00 C ATOM 290 CE LYS A 18 -9.131 4.689 -3.056 1.00 0.00 C ATOM 291 NZ LYS A 18 -8.359 4.031 -1.964 1.00 0.00 N ATOM 0 H LYS A 18 -13.554 3.224 -4.361 1.00 0.00 H new ATOM 0 HA LYS A 18 -13.187 2.096 -1.933 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -13.333 5.076 -2.671 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -12.680 4.523 -1.142 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -11.094 2.998 -2.497 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -11.638 3.838 -3.935 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -10.852 5.998 -3.054 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -10.498 5.288 -1.492 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -9.218 4.013 -3.907 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -8.598 5.574 -3.405 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -7.416 3.769 -2.315 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -8.261 4.688 -1.164 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -8.861 3.176 -1.650 1.00 0.00 H new ATOM 305 N LYS A 19 -15.836 4.024 -1.757 1.00 0.00 N ATOM 306 CA LYS A 19 -17.022 4.268 -0.922 1.00 0.00 C ATOM 307 C LYS A 19 -17.933 3.045 -0.943 1.00 0.00 C ATOM 308 O LYS A 19 -18.449 2.627 0.077 1.00 0.00 O ATOM 309 CB LYS A 19 -17.789 5.465 -1.501 1.00 0.00 C ATOM 310 CG LYS A 19 -17.087 6.759 -1.084 1.00 0.00 C ATOM 311 CD LYS A 19 -17.728 7.934 -1.825 1.00 0.00 C ATOM 312 CE LYS A 19 -17.973 9.075 -0.837 1.00 0.00 C ATOM 313 NZ LYS A 19 -19.104 8.741 0.074 1.00 0.00 N ATOM 0 H LYS A 19 -15.801 4.539 -2.637 1.00 0.00 H new ATOM 0 HA LYS A 19 -16.711 4.469 0.103 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -17.832 5.394 -2.588 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -18.818 5.462 -1.141 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -17.171 6.902 -0.007 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -16.024 6.702 -1.316 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -17.077 8.269 -2.633 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -18.668 7.623 -2.281 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -17.071 9.259 -0.254 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -18.195 9.994 -1.380 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -19.457 9.611 0.522 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -19.870 8.297 -0.472 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -18.775 8.082 0.809 1.00 0.00 H new ATOM 327 N HIS A 20 -18.091 2.478 -2.112 1.00 0.00 N ATOM 328 CA HIS A 20 -18.958 1.285 -2.234 1.00 0.00 C ATOM 329 C HIS A 20 -18.479 0.174 -1.317 1.00 0.00 C ATOM 330 O HIS A 20 -19.244 -0.369 -0.545 1.00 0.00 O ATOM 331 CB HIS A 20 -18.890 0.779 -3.683 1.00 0.00 C ATOM 332 CG HIS A 20 -19.667 -0.519 -3.800 1.00 0.00 C ATOM 333 ND1 HIS A 20 -20.758 -0.683 -4.446 1.00 0.00 N ATOM 334 CD2 HIS A 20 -19.374 -1.747 -3.257 1.00 0.00 C ATOM 335 CE1 HIS A 20 -21.163 -1.893 -4.349 1.00 0.00 C ATOM 336 NE2 HIS A 20 -20.335 -2.595 -3.612 1.00 0.00 N ATOM 0 H HIS A 20 -17.656 2.793 -2.979 1.00 0.00 H new ATOM 0 HA HIS A 20 -19.976 1.560 -1.958 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -19.304 1.526 -4.361 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -17.852 0.622 -3.977 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -21.239 0.050 -4.967 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -18.514 -1.982 -2.648 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -22.060 -2.281 -4.809 1.00 0.00 H new ATOM 344 N ILE A 21 -17.212 -0.151 -1.411 1.00 0.00 N ATOM 345 CA ILE A 21 -16.687 -1.232 -0.540 1.00 0.00 C ATOM 346 C ILE A 21 -16.927 -0.890 0.928 1.00 0.00 C ATOM 347 O ILE A 21 -17.180 -1.763 1.737 1.00 0.00 O ATOM 348 CB ILE A 21 -15.173 -1.428 -0.813 1.00 0.00 C ATOM 349 CG1 ILE A 21 -14.791 -2.892 -0.585 1.00 0.00 C ATOM 350 CG2 ILE A 21 -14.347 -0.580 0.169 1.00 0.00 C ATOM 351 CD1 ILE A 21 -15.441 -3.779 -1.657 1.00 0.00 C ATOM 0 H ILE A 21 -16.536 0.279 -2.042 1.00 0.00 H new ATOM 0 HA ILE A 21 -17.211 -2.161 -0.764 1.00 0.00 H new ATOM 0 HB ILE A 21 -14.971 -1.130 -1.842 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -13.707 -3.003 -0.618 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -15.114 -3.210 0.406 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -13.285 -0.724 -0.030 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -14.600 0.473 0.043 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -14.569 -0.887 1.191 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -15.163 -4.819 -1.486 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -16.525 -3.680 -1.603 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -15.097 -3.469 -2.644 1.00 0.00 H new ATOM 363 N ARG A 22 -16.870 0.378 1.246 1.00 0.00 N ATOM 364 CA ARG A 22 -17.095 0.776 2.656 1.00 0.00 C ATOM 365 C ARG A 22 -18.576 0.740 2.988 1.00 0.00 C ATOM 366 O ARG A 22 -18.952 0.801 4.132 1.00 0.00 O ATOM 367 CB ARG A 22 -16.569 2.208 2.850 1.00 0.00 C ATOM 368 CG ARG A 22 -15.050 2.159 3.038 1.00 0.00 C ATOM 369 CD ARG A 22 -14.481 3.577 2.941 1.00 0.00 C ATOM 370 NE ARG A 22 -12.991 3.500 2.949 1.00 0.00 N ATOM 371 CZ ARG A 22 -12.300 4.471 3.483 1.00 0.00 C ATOM 372 NH1 ARG A 22 -12.340 4.635 4.777 1.00 0.00 N ATOM 373 NH2 ARG A 22 -11.591 5.242 2.705 1.00 0.00 N ATOM 0 H ARG A 22 -16.680 1.141 0.596 1.00 0.00 H new ATOM 0 HA ARG A 22 -16.572 0.082 3.314 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -16.822 2.822 1.986 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -17.041 2.668 3.718 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -14.806 1.723 4.007 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -14.599 1.521 2.278 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -14.829 4.061 2.029 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -14.832 4.182 3.777 1.00 0.00 H new ATOM 0 HE ARG A 22 -12.516 2.695 2.541 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -12.904 4.010 5.353 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -11.807 5.388 5.212 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -11.583 5.081 1.698 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -11.045 6.006 3.104 1.00 0.00 H new ATOM 387 N THR A 23 -19.396 0.639 1.980 1.00 0.00 N ATOM 388 CA THR A 23 -20.850 0.599 2.252 1.00 0.00 C ATOM 389 C THR A 23 -21.249 -0.776 2.784 1.00 0.00 C ATOM 390 O THR A 23 -22.303 -0.933 3.368 1.00 0.00 O ATOM 391 CB THR A 23 -21.612 0.880 0.940 1.00 0.00 C ATOM 392 OG1 THR A 23 -20.898 1.927 0.316 1.00 0.00 O ATOM 393 CG2 THR A 23 -23.020 1.477 1.199 1.00 0.00 C ATOM 0 H THR A 23 -19.125 0.584 0.998 1.00 0.00 H new ATOM 0 HA THR A 23 -21.098 1.352 3.000 1.00 0.00 H new ATOM 0 HB THR A 23 -21.702 -0.048 0.375 1.00 0.00 H new ATOM 0 HG1 THR A 23 -20.000 1.986 0.703 1.00 0.00 H new ATOM 0 HG21 THR A 23 -23.519 1.658 0.247 1.00 0.00 H new ATOM 0 HG22 THR A 23 -23.609 0.776 1.790 1.00 0.00 H new ATOM 0 HG23 THR A 23 -22.922 2.417 1.742 1.00 0.00 H new ATOM 401 N HIS A 24 -20.396 -1.752 2.574 1.00 0.00 N ATOM 402 CA HIS A 24 -20.723 -3.116 3.068 1.00 0.00 C ATOM 403 C HIS A 24 -20.512 -3.183 4.572 1.00 0.00 C ATOM 404 O HIS A 24 -20.648 -4.227 5.179 1.00 0.00 O ATOM 405 CB HIS A 24 -19.774 -4.129 2.406 1.00 0.00 C ATOM 406 CG HIS A 24 -20.297 -4.512 1.020 1.00 0.00 C ATOM 407 ND1 HIS A 24 -21.223 -5.368 0.779 1.00 0.00 N ATOM 408 CD2 HIS A 24 -19.880 -4.074 -0.222 1.00 0.00 C ATOM 409 CE1 HIS A 24 -21.405 -5.492 -0.486 1.00 0.00 C ATOM 410 NE2 HIS A 24 -20.593 -4.712 -1.142 1.00 0.00 N ATOM 0 H HIS A 24 -19.503 -1.660 2.089 1.00 0.00 H new ATOM 0 HA HIS A 24 -21.761 -3.344 2.827 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -18.775 -3.701 2.321 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -19.688 -5.019 3.029 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -21.742 -5.879 1.493 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -19.109 -3.341 -0.411 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -22.129 -6.150 -0.942 1.00 0.00 H new ATOM 418 N THR A 25 -20.181 -2.058 5.149 1.00 0.00 N ATOM 419 CA THR A 25 -19.954 -2.023 6.602 1.00 0.00 C ATOM 420 C THR A 25 -21.230 -1.629 7.322 1.00 0.00 C ATOM 421 O THR A 25 -22.193 -2.370 7.353 1.00 0.00 O ATOM 422 CB THR A 25 -18.889 -0.956 6.868 1.00 0.00 C ATOM 423 OG1 THR A 25 -19.408 0.224 6.316 1.00 0.00 O ATOM 424 CG2 THR A 25 -17.614 -1.235 6.060 1.00 0.00 C ATOM 0 H THR A 25 -20.061 -1.167 4.667 1.00 0.00 H new ATOM 0 HA THR A 25 -19.639 -3.004 6.959 1.00 0.00 H new ATOM 0 HB THR A 25 -18.660 -0.920 7.933 1.00 0.00 H new ATOM 0 HG1 THR A 25 -18.901 0.459 5.511 1.00 0.00 H new ATOM 0 HG21 THR A 25 -16.875 -0.462 6.268 1.00 0.00 H new ATOM 0 HG22 THR A 25 -17.211 -2.208 6.341 1.00 0.00 H new ATOM 0 HG23 THR A 25 -17.850 -1.234 4.996 1.00 0.00 H new ATOM 432 N ASP A 26 -21.205 -0.468 7.887 1.00 0.00 N ATOM 433 CA ASP A 26 -22.385 0.025 8.616 1.00 0.00 C ATOM 434 C ASP A 26 -22.384 1.532 8.564 1.00 0.00 C ATOM 435 O ASP A 26 -22.884 2.202 9.446 1.00 0.00 O ATOM 436 CB ASP A 26 -22.297 -0.435 10.078 1.00 0.00 C ATOM 437 CG ASP A 26 -22.481 -1.952 10.143 1.00 0.00 C ATOM 438 OD1 ASP A 26 -21.495 -2.627 9.897 1.00 0.00 O ATOM 439 OD2 ASP A 26 -23.596 -2.350 10.436 1.00 0.00 O ATOM 0 H ASP A 26 -20.407 0.167 7.874 1.00 0.00 H new ATOM 0 HA ASP A 26 -23.299 -0.363 8.167 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -21.332 -0.156 10.502 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -23.063 0.062 10.674 1.00 0.00 H new ATOM 444 N VAL A 27 -21.811 2.032 7.512 1.00 0.00 N ATOM 445 CA VAL A 27 -21.737 3.499 7.335 1.00 0.00 C ATOM 446 C VAL A 27 -22.964 4.033 6.590 1.00 0.00 C ATOM 447 O VAL A 27 -22.850 4.816 5.673 1.00 0.00 O ATOM 448 CB VAL A 27 -20.457 3.809 6.536 1.00 0.00 C ATOM 449 CG1 VAL A 27 -20.487 3.047 5.207 1.00 0.00 C ATOM 450 CG2 VAL A 27 -20.364 5.314 6.265 1.00 0.00 C ATOM 0 H VAL A 27 -21.389 1.483 6.763 1.00 0.00 H new ATOM 0 HA VAL A 27 -21.715 3.985 8.310 1.00 0.00 H new ATOM 0 HB VAL A 27 -19.588 3.497 7.115 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -19.581 3.266 4.641 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -20.542 1.976 5.403 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -21.359 3.356 4.630 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -19.457 5.527 5.700 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -21.233 5.635 5.690 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -20.336 5.853 7.212 1.00 0.00 H new ATOM 460 N ARG A 28 -24.115 3.582 7.012 1.00 0.00 N ATOM 461 CA ARG A 28 -25.384 4.024 6.373 1.00 0.00 C ATOM 462 C ARG A 28 -26.257 4.795 7.393 1.00 0.00 C ATOM 463 O ARG A 28 -27.097 4.207 8.041 1.00 0.00 O ATOM 464 CB ARG A 28 -26.153 2.768 5.948 1.00 0.00 C ATOM 465 CG ARG A 28 -25.527 2.187 4.680 1.00 0.00 C ATOM 466 CD ARG A 28 -25.805 0.683 4.628 1.00 0.00 C ATOM 467 NE ARG A 28 -25.159 0.030 5.802 1.00 0.00 N ATOM 468 CZ ARG A 28 -25.593 -1.132 6.206 1.00 0.00 C ATOM 469 NH1 ARG A 28 -25.892 -2.039 5.316 1.00 0.00 N ATOM 470 NH2 ARG A 28 -25.714 -1.351 7.488 1.00 0.00 N ATOM 0 H ARG A 28 -24.229 2.920 7.780 1.00 0.00 H new ATOM 0 HA ARG A 28 -25.161 4.671 5.525 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -26.131 2.028 6.748 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -27.200 3.014 5.769 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -25.941 2.676 3.798 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -24.453 2.371 4.673 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -26.879 0.498 4.638 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -25.417 0.260 3.701 1.00 0.00 H new ATOM 0 HE ARG A 28 -24.385 0.487 6.285 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -25.785 -1.834 4.323 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -26.233 -2.953 5.614 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -25.471 -0.619 8.156 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -26.052 -2.254 7.822 1.00 0.00 H new ATOM 484 N PRO A 29 -26.039 6.100 7.527 1.00 0.00 N ATOM 485 CA PRO A 29 -26.821 6.908 8.475 1.00 0.00 C ATOM 486 C PRO A 29 -28.313 6.934 8.131 1.00 0.00 C ATOM 487 O PRO A 29 -29.149 6.946 9.012 1.00 0.00 O ATOM 488 CB PRO A 29 -26.238 8.331 8.358 1.00 0.00 C ATOM 489 CG PRO A 29 -25.041 8.265 7.366 1.00 0.00 C ATOM 490 CD PRO A 29 -25.011 6.846 6.779 1.00 0.00 C ATOM 0 HA PRO A 29 -26.752 6.493 9.480 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -26.996 9.028 7.999 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -25.909 8.692 9.332 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -25.157 9.006 6.575 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -24.105 8.489 7.878 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -25.230 6.856 5.711 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -24.028 6.390 6.899 1.00 0.00 H new ATOM 498 N TYR A 30 -28.622 6.946 6.866 1.00 0.00 N ATOM 499 CA TYR A 30 -30.058 6.970 6.473 1.00 0.00 C ATOM 500 C TYR A 30 -30.750 5.664 6.864 1.00 0.00 C ATOM 501 O TYR A 30 -30.465 4.628 6.308 1.00 0.00 O ATOM 502 CB TYR A 30 -30.136 7.141 4.946 1.00 0.00 C ATOM 503 CG TYR A 30 -29.555 8.502 4.561 1.00 0.00 C ATOM 504 CD1 TYR A 30 -30.258 9.662 4.816 1.00 0.00 C ATOM 505 CD2 TYR A 30 -28.318 8.590 3.958 1.00 0.00 C ATOM 506 CE1 TYR A 30 -29.731 10.891 4.476 1.00 0.00 C ATOM 507 CE2 TYR A 30 -27.790 9.819 3.617 1.00 0.00 C ATOM 508 CZ TYR A 30 -28.492 10.978 3.873 1.00 0.00 C ATOM 509 OH TYR A 30 -27.964 12.207 3.534 1.00 0.00 O ATOM 0 H TYR A 30 -27.953 6.940 6.096 1.00 0.00 H new ATOM 0 HA TYR A 30 -30.557 7.792 6.985 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -29.583 6.343 4.450 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -31.171 7.067 4.612 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -31.229 9.607 5.286 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -27.758 7.690 3.751 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -30.291 11.791 4.683 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -26.820 9.873 3.146 1.00 0.00 H new ATOM 0 HH TYR A 30 -27.084 12.082 3.120 1.00 0.00 H new ATOM 519 N HIS A 31 -31.650 5.748 7.821 1.00 0.00 N ATOM 520 CA HIS A 31 -32.381 4.521 8.272 1.00 0.00 C ATOM 521 C HIS A 31 -33.891 4.704 8.141 1.00 0.00 C ATOM 522 O HIS A 31 -34.420 5.735 8.504 1.00 0.00 O ATOM 523 CB HIS A 31 -32.062 4.290 9.759 1.00 0.00 C ATOM 524 CG HIS A 31 -30.560 4.069 9.938 1.00 0.00 C ATOM 525 ND1 HIS A 31 -29.616 4.877 10.543 1.00 0.00 N flip ATOM 526 CD2 HIS A 31 -29.932 3.058 9.553 1.00 0.00 C flip ATOM 527 CE1 HIS A 31 -28.405 4.271 10.484 1.00 0.00 C flip ATOM 528 NE2 HIS A 31 -28.698 3.139 9.848 1.00 0.00 N flip ATOM 0 H HIS A 31 -31.907 6.609 8.305 1.00 0.00 H new ATOM 0 HA HIS A 31 -32.068 3.680 7.654 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -32.385 5.149 10.347 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -32.613 3.425 10.128 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -30.381 2.223 9.036 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -27.452 4.616 10.856 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -28.011 2.419 9.623 1.00 0.00 H new ATOM 536 N CYS A 32 -34.568 3.702 7.626 1.00 0.00 N ATOM 537 CA CYS A 32 -36.042 3.838 7.483 1.00 0.00 C ATOM 538 C CYS A 32 -36.691 4.004 8.853 1.00 0.00 C ATOM 539 O CYS A 32 -36.178 3.522 9.845 1.00 0.00 O ATOM 540 CB CYS A 32 -36.616 2.566 6.830 1.00 0.00 C ATOM 541 SG CYS A 32 -38.401 2.295 7.034 1.00 0.00 S ATOM 0 H CYS A 32 -34.169 2.819 7.307 1.00 0.00 H new ATOM 0 HA CYS A 32 -36.251 4.712 6.866 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -36.394 2.599 5.763 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -36.090 1.704 7.239 1.00 0.00 H new ATOM 0 HG CYS A 32 -38.911 1.895 5.907 1.00 0.00 H new ATOM 546 N THR A 33 -37.807 4.680 8.889 1.00 0.00 N ATOM 547 CA THR A 33 -38.491 4.878 10.191 1.00 0.00 C ATOM 548 C THR A 33 -39.293 3.636 10.568 1.00 0.00 C ATOM 549 O THR A 33 -40.105 3.664 11.472 1.00 0.00 O ATOM 550 CB THR A 33 -39.444 6.069 10.062 1.00 0.00 C ATOM 551 OG1 THR A 33 -38.687 7.087 9.438 1.00 0.00 O ATOM 552 CG2 THR A 33 -39.794 6.640 11.443 1.00 0.00 C ATOM 0 H THR A 33 -38.268 5.098 8.081 1.00 0.00 H new ATOM 0 HA THR A 33 -37.746 5.062 10.965 1.00 0.00 H new ATOM 0 HB THR A 33 -40.348 5.764 9.535 1.00 0.00 H new ATOM 0 HG1 THR A 33 -39.244 7.885 9.323 1.00 0.00 H new ATOM 0 HG21 THR A 33 -40.472 7.485 11.326 1.00 0.00 H new ATOM 0 HG22 THR A 33 -40.276 5.869 12.044 1.00 0.00 H new ATOM 0 HG23 THR A 33 -38.883 6.972 11.941 1.00 0.00 H new ATOM 560 N TYR A 34 -39.046 2.567 9.859 1.00 0.00 N ATOM 561 CA TYR A 34 -39.773 1.302 10.145 1.00 0.00 C ATOM 562 C TYR A 34 -38.838 0.110 9.980 1.00 0.00 C ATOM 563 O TYR A 34 -38.499 -0.557 10.937 1.00 0.00 O ATOM 564 CB TYR A 34 -40.931 1.156 9.141 1.00 0.00 C ATOM 565 CG TYR A 34 -41.882 2.350 9.263 1.00 0.00 C ATOM 566 CD1 TYR A 34 -41.610 3.534 8.609 1.00 0.00 C ATOM 567 CD2 TYR A 34 -43.038 2.251 10.011 1.00 0.00 C ATOM 568 CE1 TYR A 34 -42.479 4.602 8.700 1.00 0.00 C ATOM 569 CE2 TYR A 34 -43.908 3.320 10.101 1.00 0.00 C ATOM 570 CZ TYR A 34 -43.634 4.503 9.448 1.00 0.00 C ATOM 571 OH TYR A 34 -44.503 5.572 9.540 1.00 0.00 O ATOM 0 H TYR A 34 -38.372 2.518 9.095 1.00 0.00 H new ATOM 0 HA TYR A 34 -40.149 1.330 11.168 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -40.538 1.095 8.126 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -41.472 0.229 9.329 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -40.709 3.626 8.021 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -43.264 1.331 10.530 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -42.253 5.522 8.182 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -44.810 3.228 10.688 1.00 0.00 H new ATOM 0 HH TYR A 34 -45.265 5.327 10.106 1.00 0.00 H new ATOM 581 N CYS A 35 -38.439 -0.133 8.762 1.00 0.00 N ATOM 582 CA CYS A 35 -37.525 -1.277 8.502 1.00 0.00 C ATOM 583 C CYS A 35 -36.180 -1.063 9.169 1.00 0.00 C ATOM 584 O CYS A 35 -35.865 0.023 9.614 1.00 0.00 O ATOM 585 CB CYS A 35 -37.273 -1.374 6.988 1.00 0.00 C ATOM 586 SG CYS A 35 -38.691 -1.342 5.891 1.00 0.00 S ATOM 0 H CYS A 35 -38.706 0.409 7.940 1.00 0.00 H new ATOM 0 HA CYS A 35 -37.990 -2.180 8.896 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -36.615 -0.552 6.706 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -36.727 -2.298 6.800 1.00 0.00 H new ATOM 0 HG CYS A 35 -39.422 -0.300 6.157 1.00 0.00 H new ATOM 591 N ASN A 36 -35.408 -2.111 9.224 1.00 0.00 N ATOM 592 CA ASN A 36 -34.075 -2.007 9.850 1.00 0.00 C ATOM 593 C ASN A 36 -33.031 -1.797 8.764 1.00 0.00 C ATOM 594 O ASN A 36 -31.844 -1.891 9.000 1.00 0.00 O ATOM 595 CB ASN A 36 -33.775 -3.320 10.586 1.00 0.00 C ATOM 596 CG ASN A 36 -32.653 -3.087 11.601 1.00 0.00 C ATOM 597 OD1 ASN A 36 -32.865 -3.375 12.857 1.00 0.00 O flip ATOM 598 ND2 ASN A 36 -31.575 -2.641 11.261 1.00 0.00 N flip ATOM 0 H ASN A 36 -35.648 -3.033 8.860 1.00 0.00 H new ATOM 0 HA ASN A 36 -34.053 -1.171 10.549 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -34.671 -3.679 11.093 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -33.482 -4.091 9.873 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -31.403 -2.414 10.282 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -30.842 -2.494 11.955 1.00 0.00 H new ATOM 605 N PHE A 37 -33.513 -1.513 7.578 1.00 0.00 N ATOM 606 CA PHE A 37 -32.591 -1.288 6.439 1.00 0.00 C ATOM 607 C PHE A 37 -32.031 0.124 6.470 1.00 0.00 C ATOM 608 O PHE A 37 -32.668 1.036 6.974 1.00 0.00 O ATOM 609 CB PHE A 37 -33.383 -1.479 5.139 1.00 0.00 C ATOM 610 CG PHE A 37 -32.419 -1.832 4.005 1.00 0.00 C ATOM 611 CD1 PHE A 37 -31.837 -3.085 3.940 1.00 0.00 C ATOM 612 CD2 PHE A 37 -32.120 -0.902 3.028 1.00 0.00 C ATOM 613 CE1 PHE A 37 -30.969 -3.401 2.913 1.00 0.00 C ATOM 614 CE2 PHE A 37 -31.253 -1.218 2.002 1.00 0.00 C ATOM 615 CZ PHE A 37 -30.679 -2.467 1.946 1.00 0.00 C ATOM 0 H PHE A 37 -34.505 -1.429 7.357 1.00 0.00 H new ATOM 0 HA PHE A 37 -31.761 -1.992 6.502 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -34.122 -2.271 5.263 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -33.930 -0.568 4.896 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -32.063 -3.821 4.697 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -32.568 0.080 3.068 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -30.518 -4.381 2.869 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -31.025 -0.485 1.243 1.00 0.00 H new ATOM 0 HZ PHE A 37 -30.001 -2.714 1.143 1.00 0.00 H new ATOM 625 N SER A 38 -30.850 0.283 5.929 1.00 0.00 N ATOM 626 CA SER A 38 -30.230 1.623 5.916 1.00 0.00 C ATOM 627 C SER A 38 -29.554 1.901 4.582 1.00 0.00 C ATOM 628 O SER A 38 -29.072 0.997 3.928 1.00 0.00 O ATOM 629 CB SER A 38 -29.178 1.666 7.024 1.00 0.00 C ATOM 630 OG SER A 38 -28.976 3.050 7.251 1.00 0.00 O ATOM 0 H SER A 38 -30.298 -0.459 5.500 1.00 0.00 H new ATOM 0 HA SER A 38 -31.002 2.377 6.071 1.00 0.00 H new ATOM 0 HB2 SER A 38 -29.526 1.160 7.925 1.00 0.00 H new ATOM 0 HB3 SER A 38 -28.255 1.173 6.718 1.00 0.00 H new ATOM 0 HG SER A 38 -28.288 3.172 7.939 1.00 0.00 H new ATOM 636 N PHE A 39 -29.531 3.157 4.209 1.00 0.00 N ATOM 637 CA PHE A 39 -28.899 3.543 2.924 1.00 0.00 C ATOM 638 C PHE A 39 -27.712 4.475 3.153 1.00 0.00 C ATOM 639 O PHE A 39 -27.602 5.114 4.180 1.00 0.00 O ATOM 640 CB PHE A 39 -29.958 4.276 2.099 1.00 0.00 C ATOM 641 CG PHE A 39 -31.316 3.606 2.327 1.00 0.00 C ATOM 642 CD1 PHE A 39 -32.018 3.826 3.500 1.00 0.00 C ATOM 643 CD2 PHE A 39 -31.856 2.765 1.371 1.00 0.00 C ATOM 644 CE1 PHE A 39 -33.238 3.215 3.710 1.00 0.00 C ATOM 645 CE2 PHE A 39 -33.077 2.156 1.584 1.00 0.00 C ATOM 646 CZ PHE A 39 -33.766 2.381 2.752 1.00 0.00 C ATOM 0 H PHE A 39 -29.926 3.929 4.746 1.00 0.00 H new ATOM 0 HA PHE A 39 -28.533 2.653 2.412 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -30.002 5.326 2.389 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -29.697 4.249 1.041 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -31.608 4.480 4.256 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -31.319 2.583 0.452 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -33.779 3.392 4.628 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -33.491 1.502 0.831 1.00 0.00 H new ATOM 0 HZ PHE A 39 -34.721 1.904 2.917 1.00 0.00 H new ATOM 656 N LYS A 40 -26.842 4.528 2.184 1.00 0.00 N ATOM 657 CA LYS A 40 -25.650 5.402 2.304 1.00 0.00 C ATOM 658 C LYS A 40 -25.940 6.799 1.772 1.00 0.00 C ATOM 659 O LYS A 40 -25.210 7.730 2.053 1.00 0.00 O ATOM 660 CB LYS A 40 -24.536 4.758 1.458 1.00 0.00 C ATOM 661 CG LYS A 40 -23.304 5.680 1.360 1.00 0.00 C ATOM 662 CD LYS A 40 -22.793 6.002 2.762 1.00 0.00 C ATOM 663 CE LYS A 40 -21.360 6.527 2.660 1.00 0.00 C ATOM 664 NZ LYS A 40 -20.394 5.395 2.605 1.00 0.00 N ATOM 0 H LYS A 40 -26.908 4.001 1.313 1.00 0.00 H new ATOM 0 HA LYS A 40 -25.361 5.498 3.350 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -24.246 3.805 1.900 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -24.913 4.544 0.458 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -22.520 5.195 0.778 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -23.566 6.600 0.837 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -23.434 6.746 3.235 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -22.824 5.110 3.388 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -21.255 7.146 1.769 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -21.137 7.162 3.517 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -19.622 5.564 3.281 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -20.882 4.510 2.850 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -20.002 5.319 1.645 1.00 0.00 H new ATOM 678 N THR A 41 -27.006 6.922 1.024 1.00 0.00 N ATOM 679 CA THR A 41 -27.355 8.254 0.464 1.00 0.00 C ATOM 680 C THR A 41 -28.820 8.589 0.673 1.00 0.00 C ATOM 681 O THR A 41 -29.649 7.718 0.837 1.00 0.00 O ATOM 682 CB THR A 41 -27.073 8.213 -1.034 1.00 0.00 C ATOM 683 OG1 THR A 41 -28.181 7.542 -1.603 1.00 0.00 O ATOM 684 CG2 THR A 41 -25.870 7.299 -1.330 1.00 0.00 C ATOM 0 H THR A 41 -27.643 6.163 0.780 1.00 0.00 H new ATOM 0 HA THR A 41 -26.763 9.016 0.972 1.00 0.00 H new ATOM 0 HB THR A 41 -26.892 9.220 -1.409 1.00 0.00 H new ATOM 0 HG1 THR A 41 -28.332 7.873 -2.513 1.00 0.00 H new ATOM 0 HG21 THR A 41 -25.682 7.281 -2.404 1.00 0.00 H new ATOM 0 HG22 THR A 41 -24.988 7.679 -0.814 1.00 0.00 H new ATOM 0 HG23 THR A 41 -26.086 6.289 -0.982 1.00 0.00 H new ATOM 692 N LYS A 42 -29.105 9.861 0.658 1.00 0.00 N ATOM 693 CA LYS A 42 -30.497 10.299 0.849 1.00 0.00 C ATOM 694 C LYS A 42 -31.329 9.978 -0.384 1.00 0.00 C ATOM 695 O LYS A 42 -32.541 9.925 -0.323 1.00 0.00 O ATOM 696 CB LYS A 42 -30.497 11.820 1.071 1.00 0.00 C ATOM 697 CG LYS A 42 -31.933 12.300 1.293 1.00 0.00 C ATOM 698 CD LYS A 42 -31.914 13.780 1.684 1.00 0.00 C ATOM 699 CE LYS A 42 -32.783 14.567 0.702 1.00 0.00 C ATOM 700 NZ LYS A 42 -34.185 14.065 0.728 1.00 0.00 N ATOM 0 H LYS A 42 -28.427 10.610 0.521 1.00 0.00 H new ATOM 0 HA LYS A 42 -30.927 9.781 1.706 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -29.880 12.073 1.933 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -30.062 12.325 0.208 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -32.521 12.159 0.386 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -32.409 11.711 2.077 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -32.287 13.905 2.700 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -30.892 14.160 1.670 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -32.765 15.626 0.959 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -32.377 14.477 -0.305 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -34.837 14.843 0.500 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -34.295 13.305 0.027 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -34.404 13.696 1.675 1.00 0.00 H new ATOM 714 N GLY A 43 -30.660 9.767 -1.486 1.00 0.00 N ATOM 715 CA GLY A 43 -31.400 9.447 -2.737 1.00 0.00 C ATOM 716 C GLY A 43 -32.162 8.133 -2.569 1.00 0.00 C ATOM 717 O GLY A 43 -33.375 8.105 -2.627 1.00 0.00 O ATOM 0 H GLY A 43 -29.644 9.802 -1.573 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -32.095 10.252 -2.975 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -30.704 9.369 -3.572 1.00 0.00 H new ATOM 721 N ASN A 44 -31.432 7.072 -2.363 1.00 0.00 N ATOM 722 CA ASN A 44 -32.091 5.762 -2.189 1.00 0.00 C ATOM 723 C ASN A 44 -33.130 5.827 -1.075 1.00 0.00 C ATOM 724 O ASN A 44 -34.174 5.213 -1.160 1.00 0.00 O ATOM 725 CB ASN A 44 -31.021 4.730 -1.813 1.00 0.00 C ATOM 726 CG ASN A 44 -30.137 4.447 -3.029 1.00 0.00 C ATOM 727 OD1 ASN A 44 -29.466 5.430 -3.566 1.00 0.00 O flip ATOM 728 ND2 ASN A 44 -30.049 3.330 -3.500 1.00 0.00 N flip ATOM 0 H ASN A 44 -30.413 7.062 -2.309 1.00 0.00 H new ATOM 0 HA ASN A 44 -32.591 5.484 -3.117 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -30.414 5.103 -0.988 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -31.493 3.809 -1.471 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -30.571 2.559 -3.084 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -29.453 3.164 -4.311 1.00 0.00 H new ATOM 735 N LEU A 45 -32.822 6.571 -0.047 1.00 0.00 N ATOM 736 CA LEU A 45 -33.781 6.687 1.078 1.00 0.00 C ATOM 737 C LEU A 45 -35.110 7.230 0.569 1.00 0.00 C ATOM 738 O LEU A 45 -36.158 6.685 0.849 1.00 0.00 O ATOM 739 CB LEU A 45 -33.180 7.666 2.119 1.00 0.00 C ATOM 740 CG LEU A 45 -34.175 7.939 3.287 1.00 0.00 C ATOM 741 CD1 LEU A 45 -35.297 8.916 2.846 1.00 0.00 C ATOM 742 CD2 LEU A 45 -34.792 6.613 3.776 1.00 0.00 C ATOM 0 H LEU A 45 -31.955 7.097 0.058 1.00 0.00 H new ATOM 0 HA LEU A 45 -33.955 5.711 1.530 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -32.254 7.251 2.518 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -32.924 8.606 1.630 1.00 0.00 H new ATOM 0 HG LEU A 45 -33.622 8.402 4.105 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -35.977 9.089 3.680 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -34.854 9.863 2.536 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -35.849 8.483 2.011 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -35.486 6.814 4.592 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -35.326 6.136 2.955 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -34.000 5.951 4.127 1.00 0.00 H new ATOM 754 N THR A 46 -35.037 8.296 -0.179 1.00 0.00 N ATOM 755 CA THR A 46 -36.280 8.893 -0.721 1.00 0.00 C ATOM 756 C THR A 46 -37.034 7.882 -1.574 1.00 0.00 C ATOM 757 O THR A 46 -38.248 7.875 -1.606 1.00 0.00 O ATOM 758 CB THR A 46 -35.896 10.089 -1.599 1.00 0.00 C ATOM 759 OG1 THR A 46 -35.049 10.887 -0.796 1.00 0.00 O ATOM 760 CG2 THR A 46 -37.116 10.979 -1.876 1.00 0.00 C ATOM 0 H THR A 46 -34.173 8.774 -0.435 1.00 0.00 H new ATOM 0 HA THR A 46 -36.920 9.202 0.105 1.00 0.00 H new ATOM 0 HB THR A 46 -35.462 9.735 -2.534 1.00 0.00 H new ATOM 0 HG1 THR A 46 -34.138 10.527 -0.824 1.00 0.00 H new ATOM 0 HG21 THR A 46 -36.818 11.821 -2.501 1.00 0.00 H new ATOM 0 HG22 THR A 46 -37.881 10.398 -2.391 1.00 0.00 H new ATOM 0 HG23 THR A 46 -37.517 11.351 -0.933 1.00 0.00 H new ATOM 768 N LYS A 47 -36.298 7.043 -2.253 1.00 0.00 N ATOM 769 CA LYS A 47 -36.960 6.027 -3.109 1.00 0.00 C ATOM 770 C LYS A 47 -37.732 5.024 -2.257 1.00 0.00 C ATOM 771 O LYS A 47 -38.844 4.659 -2.583 1.00 0.00 O ATOM 772 CB LYS A 47 -35.880 5.280 -3.906 1.00 0.00 C ATOM 773 CG LYS A 47 -36.557 4.259 -4.836 1.00 0.00 C ATOM 774 CD LYS A 47 -36.436 2.849 -4.242 1.00 0.00 C ATOM 775 CE LYS A 47 -35.079 2.258 -4.630 1.00 0.00 C ATOM 776 NZ LYS A 47 -35.030 1.989 -6.095 1.00 0.00 N ATOM 0 H LYS A 47 -35.278 7.020 -2.250 1.00 0.00 H new ATOM 0 HA LYS A 47 -37.659 6.526 -3.779 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -35.288 5.985 -4.489 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -35.194 4.773 -3.227 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -37.607 4.517 -4.970 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -36.093 4.289 -5.822 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -36.533 2.888 -3.157 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -37.242 2.215 -4.611 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -34.282 2.948 -4.354 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -34.906 1.334 -4.078 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -34.387 1.193 -6.280 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -35.983 1.751 -6.436 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -34.685 2.835 -6.592 1.00 0.00 H new ATOM 790 N HIS A 48 -37.130 4.593 -1.179 1.00 0.00 N ATOM 791 CA HIS A 48 -37.825 3.616 -0.306 1.00 0.00 C ATOM 792 C HIS A 48 -39.122 4.211 0.225 1.00 0.00 C ATOM 793 O HIS A 48 -40.102 3.516 0.404 1.00 0.00 O ATOM 794 CB HIS A 48 -36.911 3.279 0.883 1.00 0.00 C ATOM 795 CG HIS A 48 -37.641 2.317 1.823 1.00 0.00 C ATOM 796 ND1 HIS A 48 -38.182 1.215 1.469 1.00 0.00 N ATOM 797 CD2 HIS A 48 -37.866 2.409 3.192 1.00 0.00 C ATOM 798 CE1 HIS A 48 -38.712 0.622 2.469 1.00 0.00 C ATOM 799 NE2 HIS A 48 -38.545 1.320 3.567 1.00 0.00 N ATOM 0 H HIS A 48 -36.199 4.874 -0.872 1.00 0.00 H new ATOM 0 HA HIS A 48 -38.053 2.719 -0.882 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -35.985 2.827 0.528 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -36.637 4.190 1.416 1.00 0.00 H new ATOM 0 HD1 HIS A 48 -38.190 0.856 0.514 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -37.549 3.215 3.837 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -39.228 -0.326 2.417 1.00 0.00 H new ATOM 807 N MET A 49 -39.102 5.493 0.468 1.00 0.00 N ATOM 808 CA MET A 49 -40.323 6.156 0.986 1.00 0.00 C ATOM 809 C MET A 49 -41.318 6.390 -0.142 1.00 0.00 C ATOM 810 O MET A 49 -42.515 6.301 0.051 1.00 0.00 O ATOM 811 CB MET A 49 -39.923 7.513 1.583 1.00 0.00 C ATOM 812 CG MET A 49 -39.344 7.295 2.983 1.00 0.00 C ATOM 813 SD MET A 49 -40.423 6.526 4.216 1.00 0.00 S ATOM 814 CE MET A 49 -39.685 7.302 5.674 1.00 0.00 C ATOM 0 H MET A 49 -38.297 6.103 0.330 1.00 0.00 H new ATOM 0 HA MET A 49 -40.786 5.521 1.741 1.00 0.00 H new ATOM 0 HB2 MET A 49 -39.188 8.002 0.944 1.00 0.00 H new ATOM 0 HB3 MET A 49 -40.790 8.172 1.633 1.00 0.00 H new ATOM 0 HG2 MET A 49 -38.450 6.679 2.886 1.00 0.00 H new ATOM 0 HG3 MET A 49 -39.025 8.262 3.371 1.00 0.00 H new ATOM 0 HE1 MET A 49 -40.206 6.963 6.569 1.00 0.00 H new ATOM 0 HE2 MET A 49 -38.633 7.025 5.740 1.00 0.00 H new ATOM 0 HE3 MET A 49 -39.771 8.386 5.592 1.00 0.00 H new ATOM 824 N LYS A 50 -40.803 6.684 -1.305 1.00 0.00 N ATOM 825 CA LYS A 50 -41.700 6.927 -2.460 1.00 0.00 C ATOM 826 C LYS A 50 -42.786 5.862 -2.525 1.00 0.00 C ATOM 827 O LYS A 50 -43.962 6.166 -2.504 1.00 0.00 O ATOM 828 CB LYS A 50 -40.864 6.857 -3.745 1.00 0.00 C ATOM 829 CG LYS A 50 -41.633 7.530 -4.886 1.00 0.00 C ATOM 830 CD LYS A 50 -41.270 9.017 -4.934 1.00 0.00 C ATOM 831 CE LYS A 50 -40.042 9.205 -5.826 1.00 0.00 C ATOM 832 NZ LYS A 50 -39.629 10.637 -5.853 1.00 0.00 N ATOM 0 H LYS A 50 -39.805 6.765 -1.500 1.00 0.00 H new ATOM 0 HA LYS A 50 -42.169 7.905 -2.351 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -39.905 7.352 -3.596 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -40.651 5.818 -3.998 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -41.388 7.053 -5.835 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -42.706 7.411 -4.737 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -42.108 9.596 -5.322 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -41.065 9.386 -3.929 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -39.220 8.591 -5.458 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -40.265 8.866 -6.838 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -38.794 10.746 -6.463 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -40.408 11.216 -6.226 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -39.396 10.949 -4.889 1.00 0.00 H new ATOM 846 N SER A 51 -42.371 4.627 -2.602 1.00 0.00 N ATOM 847 CA SER A 51 -43.362 3.528 -2.668 1.00 0.00 C ATOM 848 C SER A 51 -44.349 3.626 -1.512 1.00 0.00 C ATOM 849 O SER A 51 -44.013 4.102 -0.446 1.00 0.00 O ATOM 850 CB SER A 51 -42.612 2.192 -2.566 1.00 0.00 C ATOM 851 OG SER A 51 -43.485 1.256 -3.182 1.00 0.00 O ATOM 0 H SER A 51 -41.393 4.337 -2.622 1.00 0.00 H new ATOM 0 HA SER A 51 -43.912 3.597 -3.607 1.00 0.00 H new ATOM 0 HB2 SER A 51 -41.650 2.235 -3.076 1.00 0.00 H new ATOM 0 HB3 SER A 51 -42.411 1.926 -1.528 1.00 0.00 H new ATOM 0 HG SER A 51 -43.077 0.365 -3.161 1.00 0.00 H new ATOM 857 N LYS A 52 -45.550 3.175 -1.742 1.00 0.00 N ATOM 858 CA LYS A 52 -46.566 3.236 -0.664 1.00 0.00 C ATOM 859 C LYS A 52 -46.315 2.153 0.379 1.00 0.00 C ATOM 860 O LYS A 52 -47.237 1.538 0.873 1.00 0.00 O ATOM 861 CB LYS A 52 -47.950 3.015 -1.289 1.00 0.00 C ATOM 862 CG LYS A 52 -48.328 4.249 -2.114 1.00 0.00 C ATOM 863 CD LYS A 52 -49.788 4.132 -2.559 1.00 0.00 C ATOM 864 CE LYS A 52 -50.238 5.467 -3.154 1.00 0.00 C ATOM 865 NZ LYS A 52 -50.274 6.523 -2.102 1.00 0.00 N ATOM 0 H LYS A 52 -45.867 2.771 -2.623 1.00 0.00 H new ATOM 0 HA LYS A 52 -46.510 4.209 -0.175 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -47.940 2.128 -1.922 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -48.692 2.842 -0.509 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -48.188 5.153 -1.522 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -47.676 4.333 -2.984 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -49.894 3.337 -3.297 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -50.419 3.866 -1.711 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -49.558 5.764 -3.952 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -51.226 5.358 -3.602 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -50.923 7.282 -2.394 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -50.605 6.110 -1.207 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -49.320 6.915 -1.971 1.00 0.00 H new ATOM 879 N ALA A 53 -45.065 1.939 0.693 1.00 0.00 N ATOM 880 CA ALA A 53 -44.735 0.902 1.700 1.00 0.00 C ATOM 881 C ALA A 53 -45.376 1.229 3.043 1.00 0.00 C ATOM 882 O ALA A 53 -46.487 0.818 3.318 1.00 0.00 O ATOM 883 CB ALA A 53 -43.210 0.866 1.877 1.00 0.00 C ATOM 0 H ALA A 53 -44.267 2.436 0.297 1.00 0.00 H new ATOM 0 HA ALA A 53 -45.113 -0.061 1.357 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -42.947 0.108 2.615 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -42.739 0.624 0.924 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -42.860 1.841 2.217 1.00 0.00 H new ATOM 889 N HIS A 54 -44.664 1.960 3.858 1.00 0.00 N ATOM 890 CA HIS A 54 -45.218 2.323 5.183 1.00 0.00 C ATOM 891 C HIS A 54 -44.769 3.715 5.608 1.00 0.00 C ATOM 892 O HIS A 54 -43.790 3.869 6.309 1.00 0.00 O ATOM 893 CB HIS A 54 -44.711 1.309 6.211 1.00 0.00 C ATOM 894 CG HIS A 54 -43.313 0.820 5.820 1.00 0.00 C ATOM 895 ND1 HIS A 54 -43.050 -0.349 5.376 1.00 0.00 N ATOM 896 CD2 HIS A 54 -42.077 1.459 5.913 1.00 0.00 C ATOM 897 CE1 HIS A 54 -41.796 -0.499 5.193 1.00 0.00 C ATOM 898 NE2 HIS A 54 -41.145 0.589 5.506 1.00 0.00 N ATOM 0 H HIS A 54 -43.729 2.317 3.661 1.00 0.00 H new ATOM 0 HA HIS A 54 -46.306 2.316 5.122 1.00 0.00 H new ATOM 0 HB2 HIS A 54 -44.682 1.766 7.200 1.00 0.00 H new ATOM 0 HB3 HIS A 54 -45.397 0.464 6.270 1.00 0.00 H new ATOM 0 HD1 HIS A 54 -43.750 -1.068 5.192 1.00 0.00 H new ATOM 0 HD2 HIS A 54 -41.904 2.470 6.251 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -41.335 -1.405 4.828 1.00 0.00 H new ATOM 906 N SER A 55 -45.499 4.705 5.179 1.00 0.00 N ATOM 907 CA SER A 55 -45.131 6.093 5.548 1.00 0.00 C ATOM 908 C SER A 55 -46.363 6.990 5.559 1.00 0.00 C ATOM 909 O SER A 55 -46.391 8.020 4.915 1.00 0.00 O ATOM 910 CB SER A 55 -44.139 6.626 4.506 1.00 0.00 C ATOM 911 OG SER A 55 -44.866 6.594 3.286 1.00 0.00 O ATOM 0 H SER A 55 -46.329 4.612 4.593 1.00 0.00 H new ATOM 0 HA SER A 55 -44.688 6.093 6.544 1.00 0.00 H new ATOM 0 HB2 SER A 55 -43.812 7.637 4.748 1.00 0.00 H new ATOM 0 HB3 SER A 55 -43.245 6.005 4.453 1.00 0.00 H new ATOM 0 HG SER A 55 -45.472 7.363 3.246 1.00 0.00 H new