USER MOD reduce.3.24.130724 H: found=0, std=0, add=441, rem=0, adj=17 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 NoAdj-H: A 31 HIS HD1 : A 31 HIS ND1 : A 87 ZNZN :(H bumps) USER MOD Set 1.1: A 52 HIS : no HD1:sc= 1.07 K(o=2.4,f=-5.4!) USER MOD Set 1.2: A 62 TYR OH : rot -38:sc= 1.34 USER MOD Set 2.1: A 16 THR OG1 : rot 145:sc= 0.976 USER MOD Set 2.2: A 18 TYR OH : rot 30:sc= 0.766 USER MOD Single : A 9 LYS NZ :NH3+ -126:sc= 1.1 (180deg=-0.0946) USER MOD Single : A 15 LYS NZ :NH3+ -168:sc= 1.17 (180deg=0.909) USER MOD Single : A 19 HIS : no HD1:sc= -0.0356 X(o=-0.036,f=-0.004) USER MOD Single : A 24 GLN : amide:sc= 1.09 K(o=1.1,f=-0.5) USER MOD Single : A 25 CYS SG : rot 137:sc= 0 USER MOD Single : A 26 ASN : amide:sc= -0.241 X(o=-0.24,f=-0.009) USER MOD Single : A 29 SER OG : rot -135:sc= 1.22 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot 89:sc= 1.19 USER MOD Single : A 36 HIS : no HE2:sc= -0.531 X(o=-0.53,f=-0.66) USER MOD Single : A 38 MET CE :methyl -146:sc= -0.127 (180deg=-1.43!) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 THR OG1 : rot -147:sc= 1.94 USER MOD Single : A 54 SER OG : rot 180:sc= 0.0274 USER MOD Single : A 57 TYR OH : rot -171:sc= 0.456 USER MOD Single : A 59 LYS NZ :NH3+ 145:sc= -2.32! (180deg=-4.7!) USER MOD Single : A 66 TYR OH : rot -121:sc= 1.19 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 7 -19.174 2.873 7.055 1.00 1.63 N ATOM 2 CA GLY A 7 -18.689 3.677 5.958 1.00 1.22 C ATOM 3 C GLY A 7 -17.244 4.076 6.161 1.00 1.06 C ATOM 4 O GLY A 7 -16.958 5.190 6.603 1.00 1.31 O ATOM 0 HA2 GLY A 7 -18.786 3.120 5.026 1.00 1.22 H new ATOM 0 HA3 GLY A 7 -19.305 4.571 5.861 1.00 1.22 H new ATOM 8 N ALA A 8 -16.333 3.163 5.854 1.00 0.78 N ATOM 9 CA ALA A 8 -14.910 3.400 6.049 1.00 0.71 C ATOM 10 C ALA A 8 -14.282 3.983 4.788 1.00 0.62 C ATOM 11 O ALA A 8 -14.966 4.204 3.792 1.00 0.61 O ATOM 12 CB ALA A 8 -14.215 2.104 6.447 1.00 0.79 C ATOM 0 H ALA A 8 -16.556 2.246 5.467 1.00 0.78 H new ATOM 0 HA ALA A 8 -14.784 4.125 6.853 1.00 0.71 H new ATOM 0 HB1 ALA A 8 -13.151 2.291 6.591 1.00 0.79 H new ATOM 0 HB2 ALA A 8 -14.646 1.730 7.376 1.00 0.79 H new ATOM 0 HB3 ALA A 8 -14.350 1.362 5.660 1.00 0.79 H new ATOM 18 N LYS A 9 -12.985 4.235 4.841 1.00 0.61 N ATOM 19 CA LYS A 9 -12.257 4.745 3.698 1.00 0.57 C ATOM 20 C LYS A 9 -11.033 3.888 3.479 1.00 0.52 C ATOM 21 O LYS A 9 -10.411 3.428 4.436 1.00 0.59 O ATOM 22 CB LYS A 9 -11.842 6.202 3.906 1.00 0.68 C ATOM 23 CG LYS A 9 -12.985 7.202 3.858 1.00 1.33 C ATOM 24 CD LYS A 9 -12.484 8.610 4.134 1.00 1.76 C ATOM 25 CE LYS A 9 -11.681 9.188 2.974 1.00 1.79 C ATOM 26 NZ LYS A 9 -12.553 9.803 1.941 1.00 2.42 N ATOM 0 H LYS A 9 -12.413 4.092 5.673 1.00 0.61 H new ATOM 0 HA LYS A 9 -12.906 4.708 2.823 1.00 0.57 H new ATOM 0 HB2 LYS A 9 -11.342 6.289 4.871 1.00 0.68 H new ATOM 0 HB3 LYS A 9 -11.111 6.470 3.143 1.00 0.68 H new ATOM 0 HG2 LYS A 9 -13.464 7.167 2.879 1.00 1.33 H new ATOM 0 HG3 LYS A 9 -13.743 6.930 4.593 1.00 1.33 H new ATOM 0 HD2 LYS A 9 -13.335 9.260 4.341 1.00 1.76 H new ATOM 0 HD3 LYS A 9 -11.864 8.601 5.031 1.00 1.76 H new ATOM 0 HE2 LYS A 9 -10.986 9.937 3.353 1.00 1.79 H new ATOM 0 HE3 LYS A 9 -11.083 8.399 2.519 1.00 1.79 H new ATOM 0 HZ1 LYS A 9 -12.336 9.389 1.012 1.00 2.42 H new ATOM 0 HZ2 LYS A 9 -13.550 9.622 2.176 1.00 2.42 H new ATOM 0 HZ3 LYS A 9 -12.385 10.829 1.911 1.00 2.42 H new ATOM 40 N CYS A 10 -10.709 3.668 2.225 1.00 0.45 N ATOM 41 CA CYS A 10 -9.603 2.812 1.858 1.00 0.43 C ATOM 42 C CYS A 10 -8.288 3.425 2.298 1.00 0.55 C ATOM 43 O CYS A 10 -8.081 4.631 2.172 1.00 0.63 O ATOM 44 CB CYS A 10 -9.617 2.622 0.351 1.00 0.39 C ATOM 45 SG CYS A 10 -8.499 1.345 -0.312 1.00 0.42 S ATOM 0 H CYS A 10 -11.203 4.076 1.432 1.00 0.45 H new ATOM 0 HA CYS A 10 -9.706 1.847 2.354 1.00 0.43 H new ATOM 0 HB2 CYS A 10 -10.635 2.377 0.046 1.00 0.39 H new ATOM 0 HB3 CYS A 10 -9.365 3.574 -0.116 1.00 0.39 H new ATOM 50 N GLY A 11 -7.425 2.593 2.849 1.00 0.61 N ATOM 51 CA GLY A 11 -6.073 3.019 3.141 1.00 0.74 C ATOM 52 C GLY A 11 -5.216 3.095 1.889 1.00 0.76 C ATOM 53 O GLY A 11 -4.078 3.558 1.938 1.00 0.91 O ATOM 0 H GLY A 11 -7.635 1.627 3.101 1.00 0.61 H new ATOM 0 HA2 GLY A 11 -6.097 3.996 3.623 1.00 0.74 H new ATOM 0 HA3 GLY A 11 -5.619 2.325 3.849 1.00 0.74 H new ATOM 57 N ALA A 12 -5.760 2.627 0.769 1.00 0.67 N ATOM 58 CA ALA A 12 -5.063 2.686 -0.512 1.00 0.75 C ATOM 59 C ALA A 12 -5.714 3.723 -1.422 1.00 0.75 C ATOM 60 O ALA A 12 -5.031 4.442 -2.150 1.00 0.94 O ATOM 61 CB ALA A 12 -5.047 1.317 -1.182 1.00 0.74 C ATOM 0 H ALA A 12 -6.686 2.201 0.723 1.00 0.67 H new ATOM 0 HA ALA A 12 -4.031 2.985 -0.329 1.00 0.75 H new ATOM 0 HB1 ALA A 12 -4.523 1.385 -2.135 1.00 0.74 H new ATOM 0 HB2 ALA A 12 -4.536 0.602 -0.537 1.00 0.74 H new ATOM 0 HB3 ALA A 12 -6.071 0.984 -1.354 1.00 0.74 H new ATOM 67 N CYS A 13 -7.037 3.783 -1.377 1.00 0.60 N ATOM 68 CA CYS A 13 -7.785 4.811 -2.083 1.00 0.62 C ATOM 69 C CYS A 13 -8.021 6.004 -1.161 1.00 0.65 C ATOM 70 O CYS A 13 -7.487 6.073 -0.054 1.00 0.77 O ATOM 71 CB CYS A 13 -9.159 4.284 -2.526 1.00 0.64 C ATOM 72 SG CYS A 13 -9.147 2.849 -3.648 1.00 0.57 S ATOM 0 H CYS A 13 -7.617 3.126 -0.855 1.00 0.60 H new ATOM 0 HA CYS A 13 -7.202 5.103 -2.957 1.00 0.62 H new ATOM 0 HB2 CYS A 13 -9.727 4.017 -1.635 1.00 0.64 H new ATOM 0 HB3 CYS A 13 -9.696 5.097 -3.015 1.00 0.64 H new ATOM 77 N GLU A 14 -8.798 6.952 -1.648 1.00 0.67 N ATOM 78 CA GLU A 14 -9.450 7.930 -0.797 1.00 0.72 C ATOM 79 C GLU A 14 -10.947 7.709 -0.913 1.00 0.67 C ATOM 80 O GLU A 14 -11.761 8.524 -0.478 1.00 0.79 O ATOM 81 CB GLU A 14 -9.074 9.367 -1.181 1.00 0.86 C ATOM 82 CG GLU A 14 -8.247 9.471 -2.448 1.00 1.40 C ATOM 83 CD GLU A 14 -9.062 9.265 -3.707 1.00 2.08 C ATOM 84 OE1 GLU A 14 -9.398 8.105 -4.022 1.00 2.73 O ATOM 85 OE2 GLU A 14 -9.378 10.266 -4.384 1.00 2.67 O ATOM 0 H GLU A 14 -8.995 7.066 -2.642 1.00 0.67 H new ATOM 0 HA GLU A 14 -9.120 7.798 0.234 1.00 0.72 H new ATOM 0 HB2 GLU A 14 -9.987 9.949 -1.307 1.00 0.86 H new ATOM 0 HB3 GLU A 14 -8.519 9.818 -0.359 1.00 0.86 H new ATOM 0 HG2 GLU A 14 -7.773 10.452 -2.486 1.00 1.40 H new ATOM 0 HG3 GLU A 14 -7.447 8.731 -2.415 1.00 1.40 H new ATOM 92 N LYS A 15 -11.280 6.573 -1.522 1.00 0.58 N ATOM 93 CA LYS A 15 -12.655 6.146 -1.704 1.00 0.57 C ATOM 94 C LYS A 15 -13.147 5.473 -0.431 1.00 0.51 C ATOM 95 O LYS A 15 -12.417 5.376 0.560 1.00 0.56 O ATOM 96 CB LYS A 15 -12.758 5.151 -2.872 1.00 0.59 C ATOM 97 CG LYS A 15 -12.103 5.610 -4.168 1.00 0.72 C ATOM 98 CD LYS A 15 -12.651 6.944 -4.647 1.00 1.27 C ATOM 99 CE LYS A 15 -12.141 7.286 -6.042 1.00 1.74 C ATOM 100 NZ LYS A 15 -10.653 7.242 -6.126 1.00 2.39 N ATOM 0 H LYS A 15 -10.594 5.922 -1.904 1.00 0.58 H new ATOM 0 HA LYS A 15 -13.267 7.020 -1.927 1.00 0.57 H new ATOM 0 HB2 LYS A 15 -12.304 4.208 -2.567 1.00 0.59 H new ATOM 0 HB3 LYS A 15 -13.811 4.950 -3.066 1.00 0.59 H new ATOM 0 HG2 LYS A 15 -11.026 5.694 -4.019 1.00 0.72 H new ATOM 0 HG3 LYS A 15 -12.260 4.856 -4.940 1.00 0.72 H new ATOM 0 HD2 LYS A 15 -13.740 6.910 -4.654 1.00 1.27 H new ATOM 0 HD3 LYS A 15 -12.361 7.730 -3.949 1.00 1.27 H new ATOM 0 HE2 LYS A 15 -12.564 6.587 -6.763 1.00 1.74 H new ATOM 0 HE3 LYS A 15 -12.489 8.281 -6.320 1.00 1.74 H new ATOM 0 HZ1 LYS A 15 -10.343 7.673 -7.020 1.00 2.39 H new ATOM 0 HZ2 LYS A 15 -10.245 7.769 -5.328 1.00 2.39 H new ATOM 0 HZ3 LYS A 15 -10.332 6.253 -6.089 1.00 2.39 H new ATOM 114 N THR A 16 -14.365 4.984 -0.473 1.00 0.51 N ATOM 115 CA THR A 16 -14.972 4.358 0.683 1.00 0.52 C ATOM 116 C THR A 16 -14.828 2.839 0.653 1.00 0.44 C ATOM 117 O THR A 16 -14.914 2.211 -0.407 1.00 0.43 O ATOM 118 CB THR A 16 -16.456 4.715 0.764 1.00 0.63 C ATOM 119 OG1 THR A 16 -16.998 4.858 -0.559 1.00 1.00 O ATOM 120 CG2 THR A 16 -16.675 5.997 1.555 1.00 1.09 C ATOM 0 H THR A 16 -14.960 5.007 -1.301 1.00 0.51 H new ATOM 0 HA THR A 16 -14.447 4.736 1.561 1.00 0.52 H new ATOM 0 HB THR A 16 -16.970 3.906 1.283 1.00 0.63 H new ATOM 0 HG1 THR A 16 -17.923 4.534 -0.571 1.00 1.00 H new ATOM 0 HG21 THR A 16 -17.741 6.223 1.594 1.00 1.09 H new ATOM 0 HG22 THR A 16 -16.294 5.869 2.568 1.00 1.09 H new ATOM 0 HG23 THR A 16 -16.147 6.818 1.070 1.00 1.09 H new ATOM 128 N VAL A 17 -14.609 2.260 1.825 1.00 0.44 N ATOM 129 CA VAL A 17 -14.522 0.816 1.978 1.00 0.41 C ATOM 130 C VAL A 17 -15.764 0.293 2.685 1.00 0.45 C ATOM 131 O VAL A 17 -16.257 0.910 3.630 1.00 0.53 O ATOM 132 CB VAL A 17 -13.259 0.401 2.769 1.00 0.41 C ATOM 133 CG1 VAL A 17 -13.333 -1.050 3.220 1.00 0.46 C ATOM 134 CG2 VAL A 17 -12.021 0.608 1.926 1.00 0.45 C ATOM 0 H VAL A 17 -14.487 2.778 2.695 1.00 0.44 H new ATOM 0 HA VAL A 17 -14.454 0.380 0.981 1.00 0.41 H new ATOM 0 HB VAL A 17 -13.206 1.031 3.657 1.00 0.41 H new ATOM 0 HG11 VAL A 17 -12.429 -1.306 3.772 1.00 0.46 H new ATOM 0 HG12 VAL A 17 -14.202 -1.187 3.863 1.00 0.46 H new ATOM 0 HG13 VAL A 17 -13.421 -1.698 2.348 1.00 0.46 H new ATOM 0 HG21 VAL A 17 -11.140 0.312 2.495 1.00 0.45 H new ATOM 0 HG22 VAL A 17 -12.090 0.002 1.023 1.00 0.45 H new ATOM 0 HG23 VAL A 17 -11.939 1.660 1.652 1.00 0.45 H new ATOM 144 N TYR A 18 -16.269 -0.837 2.212 1.00 0.47 N ATOM 145 CA TYR A 18 -17.453 -1.446 2.790 1.00 0.56 C ATOM 146 C TYR A 18 -17.158 -2.905 3.078 1.00 0.58 C ATOM 147 O TYR A 18 -16.146 -3.429 2.612 1.00 0.60 O ATOM 148 CB TYR A 18 -18.637 -1.333 1.823 1.00 0.66 C ATOM 149 CG TYR A 18 -18.905 0.068 1.319 1.00 0.76 C ATOM 150 CD1 TYR A 18 -19.728 0.939 2.022 1.00 1.23 C ATOM 151 CD2 TYR A 18 -18.331 0.521 0.135 1.00 1.28 C ATOM 152 CE1 TYR A 18 -19.973 2.218 1.559 1.00 1.37 C ATOM 153 CE2 TYR A 18 -18.570 1.798 -0.332 1.00 1.41 C ATOM 154 CZ TYR A 18 -19.392 2.642 0.383 1.00 1.14 C ATOM 155 OH TYR A 18 -19.629 3.917 -0.075 1.00 1.36 O ATOM 0 H TYR A 18 -15.873 -1.351 1.425 1.00 0.47 H new ATOM 0 HA TYR A 18 -17.715 -0.930 3.714 1.00 0.56 H new ATOM 0 HB2 TYR A 18 -18.455 -1.984 0.968 1.00 0.66 H new ATOM 0 HB3 TYR A 18 -19.533 -1.704 2.321 1.00 0.66 H new ATOM 0 HD1 TYR A 18 -20.184 0.611 2.945 1.00 1.23 H new ATOM 0 HD2 TYR A 18 -17.687 -0.138 -0.429 1.00 1.28 H new ATOM 0 HE1 TYR A 18 -20.617 2.882 2.116 1.00 1.37 H new ATOM 0 HE2 TYR A 18 -18.115 2.134 -1.252 1.00 1.41 H new ATOM 0 HH TYR A 18 -19.787 4.514 0.686 1.00 1.36 H new ATOM 165 N HIS A 19 -18.033 -3.569 3.823 1.00 0.68 N ATOM 166 CA HIS A 19 -17.865 -4.993 4.107 1.00 0.77 C ATOM 167 C HIS A 19 -17.893 -5.811 2.814 1.00 0.74 C ATOM 168 O HIS A 19 -17.551 -6.992 2.811 1.00 0.84 O ATOM 169 CB HIS A 19 -18.922 -5.504 5.103 1.00 0.96 C ATOM 170 CG HIS A 19 -20.347 -5.415 4.628 1.00 1.40 C ATOM 171 ND1 HIS A 19 -21.076 -6.510 4.202 1.00 2.25 N ATOM 172 CD2 HIS A 19 -21.187 -4.355 4.539 1.00 1.83 C ATOM 173 CE1 HIS A 19 -22.294 -6.125 3.871 1.00 2.69 C ATOM 174 NE2 HIS A 19 -22.386 -4.825 4.067 1.00 2.37 N ATOM 0 H HIS A 19 -18.863 -3.149 4.241 1.00 0.68 H new ATOM 0 HA HIS A 19 -16.889 -5.121 4.574 1.00 0.77 H new ATOM 0 HB2 HIS A 19 -18.700 -6.544 5.342 1.00 0.96 H new ATOM 0 HB3 HIS A 19 -18.829 -4.937 6.029 1.00 0.96 H new ATOM 0 HD2 HIS A 19 -20.955 -3.331 4.793 1.00 1.83 H new ATOM 0 HE1 HIS A 19 -23.081 -6.766 3.502 1.00 2.69 H new ATOM 0 HE2 HIS A 19 -23.217 -4.259 3.895 1.00 2.37 H new ATOM 183 N ALA A 20 -18.305 -5.165 1.725 1.00 0.68 N ATOM 184 CA ALA A 20 -18.269 -5.756 0.395 1.00 0.76 C ATOM 185 C ALA A 20 -16.874 -6.271 0.052 1.00 0.67 C ATOM 186 O ALA A 20 -16.718 -7.401 -0.408 1.00 0.86 O ATOM 187 CB ALA A 20 -18.701 -4.728 -0.636 1.00 0.86 C ATOM 0 H ALA A 20 -18.674 -4.214 1.744 1.00 0.68 H new ATOM 0 HA ALA A 20 -18.956 -6.602 0.384 1.00 0.76 H new ATOM 0 HB1 ALA A 20 -18.672 -5.175 -1.630 1.00 0.86 H new ATOM 0 HB2 ALA A 20 -19.716 -4.397 -0.416 1.00 0.86 H new ATOM 0 HB3 ALA A 20 -18.025 -3.873 -0.603 1.00 0.86 H new ATOM 193 N GLU A 21 -15.859 -5.445 0.277 1.00 0.49 N ATOM 194 CA GLU A 21 -14.496 -5.841 -0.034 1.00 0.51 C ATOM 195 C GLU A 21 -13.518 -5.287 0.995 1.00 0.42 C ATOM 196 O GLU A 21 -12.458 -4.775 0.651 1.00 0.49 O ATOM 197 CB GLU A 21 -14.104 -5.400 -1.452 1.00 0.70 C ATOM 198 CG GLU A 21 -14.035 -3.892 -1.683 1.00 0.80 C ATOM 199 CD GLU A 21 -13.660 -3.565 -3.112 1.00 1.82 C ATOM 200 OE1 GLU A 21 -12.501 -3.805 -3.497 1.00 2.86 O ATOM 201 OE2 GLU A 21 -14.518 -3.041 -3.856 1.00 1.92 O ATOM 0 H GLU A 21 -15.954 -4.508 0.669 1.00 0.49 H new ATOM 0 HA GLU A 21 -14.448 -6.929 0.006 1.00 0.51 H new ATOM 0 HB2 GLU A 21 -13.131 -5.830 -1.690 1.00 0.70 H new ATOM 0 HB3 GLU A 21 -14.821 -5.824 -2.155 1.00 0.70 H new ATOM 0 HG2 GLU A 21 -15.000 -3.443 -1.447 1.00 0.80 H new ATOM 0 HG3 GLU A 21 -13.304 -3.452 -1.004 1.00 0.80 H new ATOM 208 N GLU A 22 -13.877 -5.397 2.264 1.00 0.38 N ATOM 209 CA GLU A 22 -13.018 -4.915 3.332 1.00 0.35 C ATOM 210 C GLU A 22 -11.993 -5.969 3.728 1.00 0.37 C ATOM 211 O GLU A 22 -12.353 -7.079 4.133 1.00 0.49 O ATOM 212 CB GLU A 22 -13.842 -4.527 4.561 1.00 0.43 C ATOM 213 CG GLU A 22 -12.982 -4.093 5.739 1.00 0.47 C ATOM 214 CD GLU A 22 -13.763 -3.967 7.025 1.00 0.66 C ATOM 215 OE1 GLU A 22 -14.035 -5.006 7.660 1.00 1.28 O ATOM 216 OE2 GLU A 22 -14.100 -2.831 7.415 1.00 1.12 O ATOM 0 H GLU A 22 -14.753 -5.814 2.578 1.00 0.38 H new ATOM 0 HA GLU A 22 -12.496 -4.035 2.957 1.00 0.35 H new ATOM 0 HB2 GLU A 22 -14.521 -3.717 4.296 1.00 0.43 H new ATOM 0 HB3 GLU A 22 -14.459 -5.374 4.861 1.00 0.43 H new ATOM 0 HG2 GLU A 22 -12.177 -4.814 5.879 1.00 0.47 H new ATOM 0 HG3 GLU A 22 -12.516 -3.135 5.508 1.00 0.47 H new ATOM 223 N ILE A 23 -10.725 -5.630 3.597 1.00 0.33 N ATOM 224 CA ILE A 23 -9.670 -6.450 4.149 1.00 0.35 C ATOM 225 C ILE A 23 -9.049 -5.699 5.321 1.00 0.37 C ATOM 226 O ILE A 23 -8.854 -4.481 5.257 1.00 0.41 O ATOM 227 CB ILE A 23 -8.600 -6.840 3.088 1.00 0.38 C ATOM 228 CG1 ILE A 23 -7.973 -8.194 3.438 1.00 0.53 C ATOM 229 CG2 ILE A 23 -7.517 -5.778 2.957 1.00 0.78 C ATOM 230 CD1 ILE A 23 -7.092 -8.757 2.344 1.00 0.83 C ATOM 0 H ILE A 23 -10.403 -4.792 3.113 1.00 0.33 H new ATOM 0 HA ILE A 23 -10.095 -7.393 4.492 1.00 0.35 H new ATOM 0 HB ILE A 23 -9.106 -6.916 2.125 1.00 0.38 H new ATOM 0 HG12 ILE A 23 -7.383 -8.087 4.348 1.00 0.53 H new ATOM 0 HG13 ILE A 23 -8.768 -8.907 3.655 1.00 0.53 H new ATOM 0 HG21 ILE A 23 -6.791 -6.090 2.206 1.00 0.78 H new ATOM 0 HG22 ILE A 23 -7.969 -4.833 2.655 1.00 0.78 H new ATOM 0 HG23 ILE A 23 -7.015 -5.650 3.916 1.00 0.78 H new ATOM 0 HD11 ILE A 23 -6.684 -9.716 2.663 1.00 0.83 H new ATOM 0 HD12 ILE A 23 -7.682 -8.897 1.438 1.00 0.83 H new ATOM 0 HD13 ILE A 23 -6.275 -8.064 2.142 1.00 0.83 H new ATOM 242 N GLN A 24 -8.793 -6.404 6.405 1.00 0.42 N ATOM 243 CA GLN A 24 -8.339 -5.755 7.621 1.00 0.47 C ATOM 244 C GLN A 24 -6.866 -6.040 7.865 1.00 0.46 C ATOM 245 O GLN A 24 -6.498 -7.131 8.296 1.00 0.54 O ATOM 246 CB GLN A 24 -9.174 -6.222 8.812 1.00 0.60 C ATOM 247 CG GLN A 24 -10.677 -6.151 8.567 1.00 0.82 C ATOM 248 CD GLN A 24 -11.489 -6.524 9.790 1.00 1.11 C ATOM 249 OE1 GLN A 24 -11.037 -7.288 10.642 1.00 1.79 O ATOM 250 NE2 GLN A 24 -12.710 -6.015 9.866 1.00 1.59 N ATOM 0 H GLN A 24 -8.890 -7.417 6.470 1.00 0.42 H new ATOM 0 HA GLN A 24 -8.464 -4.679 7.504 1.00 0.47 H new ATOM 0 HB2 GLN A 24 -8.902 -7.249 9.056 1.00 0.60 H new ATOM 0 HB3 GLN A 24 -8.926 -5.612 9.681 1.00 0.60 H new ATOM 0 HG2 GLN A 24 -10.942 -5.141 8.254 1.00 0.82 H new ATOM 0 HG3 GLN A 24 -10.939 -6.818 7.745 1.00 0.82 H new ATOM 0 HE21 GLN A 24 -13.046 -5.385 9.138 1.00 1.59 H new ATOM 0 HE22 GLN A 24 -13.314 -6.253 10.653 1.00 1.59 H new ATOM 259 N CYS A 25 -6.029 -5.056 7.581 1.00 0.44 N ATOM 260 CA CYS A 25 -4.601 -5.193 7.801 1.00 0.48 C ATOM 261 C CYS A 25 -4.159 -4.153 8.816 1.00 0.50 C ATOM 262 O CYS A 25 -4.486 -2.970 8.673 1.00 0.57 O ATOM 263 CB CYS A 25 -3.827 -5.037 6.487 1.00 0.57 C ATOM 264 SG CYS A 25 -2.066 -5.427 6.621 1.00 0.92 S ATOM 0 H CYS A 25 -6.314 -4.155 7.198 1.00 0.44 H new ATOM 0 HA CYS A 25 -4.388 -6.190 8.186 1.00 0.48 H new ATOM 0 HB2 CYS A 25 -4.276 -5.684 5.734 1.00 0.57 H new ATOM 0 HB3 CYS A 25 -3.936 -4.012 6.132 1.00 0.57 H new ATOM 0 HG CYS A 25 -1.697 -6.126 5.589 1.00 0.92 H new ATOM 270 N ASN A 26 -3.471 -4.612 9.866 1.00 0.57 N ATOM 271 CA ASN A 26 -2.981 -3.739 10.946 1.00 0.68 C ATOM 272 C ASN A 26 -4.112 -3.230 11.842 1.00 0.76 C ATOM 273 O ASN A 26 -3.957 -3.140 13.059 1.00 1.38 O ATOM 274 CB ASN A 26 -2.180 -2.561 10.374 1.00 0.83 C ATOM 275 CG ASN A 26 -2.181 -1.340 11.281 1.00 1.26 C ATOM 276 OD1 ASN A 26 -2.987 -0.423 11.105 1.00 2.06 O ATOM 277 ND2 ASN A 26 -1.299 -1.330 12.267 1.00 1.27 N ATOM 0 H ASN A 26 -3.237 -5.596 9.994 1.00 0.57 H new ATOM 0 HA ASN A 26 -2.323 -4.346 11.568 1.00 0.68 H new ATOM 0 HB2 ASN A 26 -1.151 -2.878 10.203 1.00 0.83 H new ATOM 0 HB3 ASN A 26 -2.594 -2.285 9.404 1.00 0.83 H new ATOM 0 HD21 ASN A 26 -1.269 -0.544 12.916 1.00 1.27 H new ATOM 0 HD22 ASN A 26 -0.649 -2.108 12.378 1.00 1.27 H new ATOM 284 N GLY A 27 -5.248 -2.920 11.241 1.00 0.68 N ATOM 285 CA GLY A 27 -6.342 -2.320 11.973 1.00 0.78 C ATOM 286 C GLY A 27 -7.107 -1.344 11.108 1.00 0.67 C ATOM 287 O GLY A 27 -8.180 -0.862 11.480 1.00 0.97 O ATOM 0 H GLY A 27 -5.433 -3.075 10.250 1.00 0.68 H new ATOM 0 HA2 GLY A 27 -7.015 -3.099 12.330 1.00 0.78 H new ATOM 0 HA3 GLY A 27 -5.956 -1.805 12.853 1.00 0.78 H new ATOM 291 N ARG A 28 -6.544 -1.055 9.947 1.00 0.62 N ATOM 292 CA ARG A 28 -7.169 -0.173 8.981 1.00 0.57 C ATOM 293 C ARG A 28 -7.869 -1.002 7.905 1.00 0.47 C ATOM 294 O ARG A 28 -7.373 -2.065 7.511 1.00 0.47 O ATOM 295 CB ARG A 28 -6.104 0.736 8.356 1.00 0.70 C ATOM 296 CG ARG A 28 -6.662 1.782 7.402 1.00 1.31 C ATOM 297 CD ARG A 28 -5.549 2.578 6.733 1.00 1.76 C ATOM 298 NE ARG A 28 -4.797 3.398 7.687 1.00 2.35 N ATOM 299 CZ ARG A 28 -3.470 3.541 7.667 1.00 3.10 C ATOM 300 NH1 ARG A 28 -2.726 2.843 6.813 1.00 3.50 N ATOM 301 NH2 ARG A 28 -2.888 4.359 8.532 1.00 3.92 N ATOM 0 H ARG A 28 -5.642 -1.426 9.649 1.00 0.62 H new ATOM 0 HA ARG A 28 -7.913 0.449 9.478 1.00 0.57 H new ATOM 0 HB2 ARG A 28 -5.559 1.241 9.154 1.00 0.70 H new ATOM 0 HB3 ARG A 28 -5.384 0.118 7.820 1.00 0.70 H new ATOM 0 HG2 ARG A 28 -7.270 1.294 6.640 1.00 1.31 H new ATOM 0 HG3 ARG A 28 -7.318 2.460 7.947 1.00 1.31 H new ATOM 0 HD2 ARG A 28 -4.867 1.892 6.231 1.00 1.76 H new ATOM 0 HD3 ARG A 28 -5.978 3.221 5.964 1.00 1.76 H new ATOM 0 HE ARG A 28 -5.320 3.890 8.411 1.00 2.35 H new ATOM 0 HH11 ARG A 28 -3.169 2.191 6.165 1.00 3.50 H new ATOM 0 HH12 ARG A 28 -1.713 2.960 6.806 1.00 3.50 H new ATOM 0 HH21 ARG A 28 -3.454 4.874 9.207 1.00 3.92 H new ATOM 0 HH22 ARG A 28 -1.874 4.474 8.523 1.00 3.92 H new ATOM 315 N SER A 29 -9.021 -0.529 7.451 1.00 0.47 N ATOM 316 CA SER A 29 -9.771 -1.207 6.403 1.00 0.42 C ATOM 317 C SER A 29 -9.246 -0.828 5.020 1.00 0.38 C ATOM 318 O SER A 29 -9.063 0.351 4.709 1.00 0.47 O ATOM 319 CB SER A 29 -11.262 -0.867 6.507 1.00 0.49 C ATOM 320 OG SER A 29 -11.826 -1.358 7.716 1.00 0.72 O ATOM 0 H SER A 29 -9.458 0.326 7.794 1.00 0.47 H new ATOM 0 HA SER A 29 -9.640 -2.281 6.539 1.00 0.42 H new ATOM 0 HB2 SER A 29 -11.394 0.214 6.455 1.00 0.49 H new ATOM 0 HB3 SER A 29 -11.794 -1.294 5.657 1.00 0.49 H new ATOM 0 HG SER A 29 -12.685 -1.789 7.525 1.00 0.72 H new ATOM 326 N PHE A 30 -8.975 -1.835 4.206 1.00 0.33 N ATOM 327 CA PHE A 30 -8.557 -1.628 2.830 1.00 0.34 C ATOM 328 C PHE A 30 -9.511 -2.364 1.905 1.00 0.33 C ATOM 329 O PHE A 30 -10.304 -3.187 2.358 1.00 0.39 O ATOM 330 CB PHE A 30 -7.138 -2.168 2.613 1.00 0.39 C ATOM 331 CG PHE A 30 -6.096 -1.575 3.524 1.00 0.42 C ATOM 332 CD1 PHE A 30 -5.455 -0.391 3.192 1.00 1.16 C ATOM 333 CD2 PHE A 30 -5.766 -2.198 4.716 1.00 1.02 C ATOM 334 CE1 PHE A 30 -4.504 0.158 4.033 1.00 1.20 C ATOM 335 CE2 PHE A 30 -4.817 -1.652 5.561 1.00 1.04 C ATOM 336 CZ PHE A 30 -4.159 -0.489 5.198 1.00 0.54 C ATOM 0 H PHE A 30 -9.038 -2.816 4.480 1.00 0.33 H new ATOM 0 HA PHE A 30 -8.567 -0.559 2.615 1.00 0.34 H new ATOM 0 HB2 PHE A 30 -7.150 -3.249 2.751 1.00 0.39 H new ATOM 0 HB3 PHE A 30 -6.847 -1.982 1.579 1.00 0.39 H new ATOM 0 HD1 PHE A 30 -5.701 0.108 2.266 1.00 1.16 H new ATOM 0 HD2 PHE A 30 -6.256 -3.121 4.989 1.00 1.02 H new ATOM 0 HE1 PHE A 30 -4.032 1.095 3.776 1.00 1.20 H new ATOM 0 HE2 PHE A 30 -4.590 -2.132 6.502 1.00 1.04 H new ATOM 0 HZ PHE A 30 -3.377 -0.090 5.827 1.00 0.54 H new ATOM 346 N HIS A 31 -9.451 -2.066 0.616 1.00 0.30 N ATOM 347 CA HIS A 31 -10.175 -2.864 -0.364 1.00 0.30 C ATOM 348 C HIS A 31 -9.415 -4.155 -0.615 1.00 0.32 C ATOM 349 O HIS A 31 -8.185 -4.173 -0.609 1.00 0.36 O ATOM 350 CB HIS A 31 -10.363 -2.117 -1.695 1.00 0.34 C ATOM 351 CG HIS A 31 -11.347 -0.993 -1.635 1.00 0.35 C ATOM 352 ND1 HIS A 31 -11.118 0.197 -2.288 1.00 0.37 N ATOM 353 CD2 HIS A 31 -12.524 -0.918 -0.968 1.00 0.52 C ATOM 354 CE1 HIS A 31 -12.158 0.974 -1.984 1.00 0.41 C ATOM 355 NE2 HIS A 31 -13.030 0.331 -1.195 1.00 0.53 N ATOM 0 H HIS A 31 -8.917 -1.289 0.227 1.00 0.30 H new ATOM 0 HA HIS A 31 -11.165 -3.072 0.041 1.00 0.30 H new ATOM 0 HB2 HIS A 31 -9.399 -1.724 -2.017 1.00 0.34 H new ATOM 0 HB3 HIS A 31 -10.687 -2.828 -2.455 1.00 0.34 H new ATOM 0 HD2 HIS A 31 -12.976 -1.696 -0.371 1.00 0.52 H new ATOM 0 HE1 HIS A 31 -12.282 1.990 -2.329 1.00 0.41 H new ATOM 0 HE2 HIS A 31 -13.907 0.704 -0.832 1.00 0.53 H new ATOM 363 N LYS A 32 -10.159 -5.231 -0.819 1.00 0.37 N ATOM 364 CA LYS A 32 -9.576 -6.528 -1.135 1.00 0.45 C ATOM 365 C LYS A 32 -8.776 -6.423 -2.428 1.00 0.49 C ATOM 366 O LYS A 32 -7.808 -7.150 -2.646 1.00 0.59 O ATOM 367 CB LYS A 32 -10.681 -7.578 -1.280 1.00 0.59 C ATOM 368 CG LYS A 32 -10.178 -9.014 -1.264 1.00 0.88 C ATOM 369 CD LYS A 32 -11.261 -9.990 -1.693 1.00 1.14 C ATOM 370 CE LYS A 32 -12.503 -9.885 -0.820 1.00 1.79 C ATOM 371 NZ LYS A 32 -12.279 -10.400 0.560 1.00 2.38 N ATOM 0 H LYS A 32 -11.178 -5.232 -0.771 1.00 0.37 H new ATOM 0 HA LYS A 32 -8.911 -6.833 -0.327 1.00 0.45 H new ATOM 0 HB2 LYS A 32 -11.400 -7.447 -0.472 1.00 0.59 H new ATOM 0 HB3 LYS A 32 -11.215 -7.402 -2.214 1.00 0.59 H new ATOM 0 HG2 LYS A 32 -9.319 -9.107 -1.929 1.00 0.88 H new ATOM 0 HG3 LYS A 32 -9.834 -9.269 -0.262 1.00 0.88 H new ATOM 0 HD2 LYS A 32 -11.531 -9.798 -2.732 1.00 1.14 H new ATOM 0 HD3 LYS A 32 -10.871 -11.007 -1.648 1.00 1.14 H new ATOM 0 HE2 LYS A 32 -12.819 -8.843 -0.768 1.00 1.79 H new ATOM 0 HE3 LYS A 32 -13.317 -10.442 -1.284 1.00 1.79 H new ATOM 0 HZ1 LYS A 32 -13.155 -10.305 1.112 1.00 2.38 H new ATOM 0 HZ2 LYS A 32 -12.004 -11.402 0.516 1.00 2.38 H new ATOM 0 HZ3 LYS A 32 -11.521 -9.853 1.016 1.00 2.38 H new ATOM 385 N THR A 33 -9.195 -5.494 -3.275 1.00 0.49 N ATOM 386 CA THR A 33 -8.523 -5.226 -4.533 1.00 0.60 C ATOM 387 C THR A 33 -7.248 -4.406 -4.302 1.00 0.58 C ATOM 388 O THR A 33 -6.308 -4.457 -5.099 1.00 0.78 O ATOM 389 CB THR A 33 -9.456 -4.445 -5.475 1.00 0.69 C ATOM 390 OG1 THR A 33 -10.801 -4.927 -5.335 1.00 1.32 O ATOM 391 CG2 THR A 33 -9.012 -4.581 -6.925 1.00 1.25 C ATOM 0 H THR A 33 -10.011 -4.906 -3.107 1.00 0.49 H new ATOM 0 HA THR A 33 -8.258 -6.182 -4.985 1.00 0.60 H new ATOM 0 HB THR A 33 -9.412 -3.391 -5.201 1.00 0.69 H new ATOM 0 HG1 THR A 33 -11.256 -4.427 -4.625 1.00 1.32 H new ATOM 0 HG21 THR A 33 -9.690 -4.019 -7.567 1.00 1.25 H new ATOM 0 HG22 THR A 33 -8.001 -4.190 -7.034 1.00 1.25 H new ATOM 0 HG23 THR A 33 -9.027 -5.632 -7.213 1.00 1.25 H new ATOM 399 N CYS A 34 -7.220 -3.673 -3.193 1.00 0.46 N ATOM 400 CA CYS A 34 -6.146 -2.728 -2.913 1.00 0.49 C ATOM 401 C CYS A 34 -5.112 -3.303 -1.947 1.00 0.51 C ATOM 402 O CYS A 34 -4.161 -2.618 -1.569 1.00 0.63 O ATOM 403 CB CYS A 34 -6.744 -1.434 -2.355 1.00 0.45 C ATOM 404 SG CYS A 34 -7.903 -0.630 -3.508 1.00 0.58 S ATOM 0 H CYS A 34 -7.936 -3.717 -2.468 1.00 0.46 H new ATOM 0 HA CYS A 34 -5.623 -2.520 -3.847 1.00 0.49 H new ATOM 0 HB2 CYS A 34 -7.262 -1.653 -1.421 1.00 0.45 H new ATOM 0 HB3 CYS A 34 -5.937 -0.741 -2.117 1.00 0.45 H new ATOM 409 N PHE A 35 -5.287 -4.561 -1.558 1.00 0.48 N ATOM 410 CA PHE A 35 -4.346 -5.206 -0.652 1.00 0.50 C ATOM 411 C PHE A 35 -3.085 -5.613 -1.406 1.00 0.56 C ATOM 412 O PHE A 35 -2.929 -6.762 -1.817 1.00 1.05 O ATOM 413 CB PHE A 35 -4.975 -6.428 0.023 1.00 0.48 C ATOM 414 CG PHE A 35 -4.117 -7.002 1.121 1.00 0.45 C ATOM 415 CD1 PHE A 35 -4.101 -6.435 2.389 1.00 1.09 C ATOM 416 CD2 PHE A 35 -3.322 -8.109 0.879 1.00 0.91 C ATOM 417 CE1 PHE A 35 -3.315 -6.968 3.390 1.00 1.08 C ATOM 418 CE2 PHE A 35 -2.533 -8.643 1.877 1.00 0.93 C ATOM 419 CZ PHE A 35 -2.546 -8.050 3.158 1.00 0.43 C ATOM 0 H PHE A 35 -6.066 -5.150 -1.853 1.00 0.48 H new ATOM 0 HA PHE A 35 -4.082 -4.490 0.126 1.00 0.50 H new ATOM 0 HB2 PHE A 35 -5.945 -6.149 0.436 1.00 0.48 H new ATOM 0 HB3 PHE A 35 -5.157 -7.197 -0.728 1.00 0.48 H new ATOM 0 HD1 PHE A 35 -4.711 -5.567 2.594 1.00 1.09 H new ATOM 0 HD2 PHE A 35 -3.319 -8.560 -0.102 1.00 0.91 H new ATOM 0 HE1 PHE A 35 -3.316 -6.513 4.370 1.00 1.08 H new ATOM 0 HE2 PHE A 35 -1.913 -9.505 1.680 1.00 0.93 H new ATOM 0 HZ PHE A 35 -1.940 -8.463 3.951 1.00 0.43 H new ATOM 429 N HIS A 36 -2.212 -4.645 -1.621 1.00 0.44 N ATOM 430 CA HIS A 36 -0.941 -4.877 -2.283 1.00 0.42 C ATOM 431 C HIS A 36 -0.009 -3.698 -2.042 1.00 0.39 C ATOM 432 O HIS A 36 -0.407 -2.726 -1.401 1.00 0.52 O ATOM 433 CB HIS A 36 -1.117 -5.163 -3.780 1.00 0.60 C ATOM 434 CG HIS A 36 -1.884 -4.131 -4.541 1.00 0.57 C ATOM 435 ND1 HIS A 36 -3.194 -4.301 -4.921 1.00 0.83 N ATOM 436 CD2 HIS A 36 -1.505 -2.928 -5.025 1.00 0.88 C ATOM 437 CE1 HIS A 36 -3.586 -3.251 -5.609 1.00 1.11 C ATOM 438 NE2 HIS A 36 -2.583 -2.398 -5.691 1.00 1.15 N ATOM 0 H HIS A 36 -2.364 -3.676 -1.342 1.00 0.44 H new ATOM 0 HA HIS A 36 -0.490 -5.770 -1.851 1.00 0.42 H new ATOM 0 HB2 HIS A 36 -0.130 -5.265 -4.232 1.00 0.60 H new ATOM 0 HB3 HIS A 36 -1.621 -6.123 -3.893 1.00 0.60 H new ATOM 0 HD1 HIS A 36 -3.771 -5.113 -4.704 1.00 0.83 H new ATOM 0 HD2 HIS A 36 -0.535 -2.468 -4.910 1.00 0.88 H new ATOM 0 HE1 HIS A 36 -4.568 -3.110 -6.037 1.00 1.11 H new ATOM 447 N CYS A 37 1.220 -3.783 -2.544 1.00 0.34 N ATOM 448 CA CYS A 37 2.247 -2.801 -2.228 1.00 0.37 C ATOM 449 C CYS A 37 1.760 -1.388 -2.523 1.00 0.45 C ATOM 450 O CYS A 37 1.290 -1.091 -3.622 1.00 0.49 O ATOM 451 CB CYS A 37 3.525 -3.095 -3.018 1.00 0.37 C ATOM 452 SG CYS A 37 4.969 -2.119 -2.482 1.00 0.76 S ATOM 0 H CYS A 37 1.527 -4.525 -3.173 1.00 0.34 H new ATOM 0 HA CYS A 37 2.466 -2.871 -1.163 1.00 0.37 H new ATOM 0 HB2 CYS A 37 3.761 -4.155 -2.926 1.00 0.37 H new ATOM 0 HB3 CYS A 37 3.340 -2.901 -4.074 1.00 0.37 H new ATOM 457 N MET A 38 1.839 -0.532 -1.519 1.00 0.50 N ATOM 458 CA MET A 38 1.413 0.854 -1.660 1.00 0.59 C ATOM 459 C MET A 38 2.420 1.660 -2.474 1.00 0.62 C ATOM 460 O MET A 38 2.153 2.803 -2.848 1.00 0.75 O ATOM 461 CB MET A 38 1.206 1.491 -0.284 1.00 0.71 C ATOM 462 CG MET A 38 0.171 0.770 0.564 1.00 0.68 C ATOM 463 SD MET A 38 -1.464 0.759 -0.197 1.00 1.22 S ATOM 464 CE MET A 38 -2.350 -0.308 0.935 1.00 0.92 C ATOM 0 H MET A 38 2.195 -0.771 -0.594 1.00 0.50 H new ATOM 0 HA MET A 38 0.464 0.862 -2.197 1.00 0.59 H new ATOM 0 HB2 MET A 38 2.157 1.504 0.249 1.00 0.71 H new ATOM 0 HB3 MET A 38 0.899 2.529 -0.414 1.00 0.71 H new ATOM 0 HG2 MET A 38 0.496 -0.257 0.732 1.00 0.68 H new ATOM 0 HG3 MET A 38 0.110 1.249 1.541 1.00 0.68 H new ATOM 0 HE1 MET A 38 -3.087 -0.892 0.383 1.00 0.92 H new ATOM 0 HE2 MET A 38 -1.647 -0.981 1.426 1.00 0.92 H new ATOM 0 HE3 MET A 38 -2.856 0.299 1.686 1.00 0.92 H new ATOM 474 N ALA A 39 3.576 1.065 -2.744 1.00 0.58 N ATOM 475 CA ALA A 39 4.622 1.751 -3.484 1.00 0.68 C ATOM 476 C ALA A 39 4.626 1.343 -4.954 1.00 0.70 C ATOM 477 O ALA A 39 4.166 2.094 -5.810 1.00 0.91 O ATOM 478 CB ALA A 39 5.976 1.489 -2.847 1.00 0.69 C ATOM 0 H ALA A 39 3.810 0.113 -2.462 1.00 0.58 H new ATOM 0 HA ALA A 39 4.418 2.821 -3.443 1.00 0.68 H new ATOM 0 HB1 ALA A 39 6.750 2.009 -3.411 1.00 0.69 H new ATOM 0 HB2 ALA A 39 5.971 1.852 -1.819 1.00 0.69 H new ATOM 0 HB3 ALA A 39 6.180 0.418 -2.853 1.00 0.69 H new ATOM 484 N CYS A 40 5.124 0.146 -5.245 1.00 0.62 N ATOM 485 CA CYS A 40 5.249 -0.300 -6.630 1.00 0.68 C ATOM 486 C CYS A 40 3.958 -0.948 -7.111 1.00 0.75 C ATOM 487 O CYS A 40 3.805 -1.244 -8.297 1.00 1.38 O ATOM 488 CB CYS A 40 6.413 -1.283 -6.781 1.00 0.67 C ATOM 489 SG CYS A 40 6.160 -2.870 -5.923 1.00 0.71 S ATOM 0 H CYS A 40 5.445 -0.527 -4.549 1.00 0.62 H new ATOM 0 HA CYS A 40 5.449 0.578 -7.245 1.00 0.68 H new ATOM 0 HB2 CYS A 40 6.576 -1.477 -7.841 1.00 0.67 H new ATOM 0 HB3 CYS A 40 7.321 -0.816 -6.399 1.00 0.67 H new ATOM 494 N ARG A 41 3.041 -1.164 -6.172 1.00 0.60 N ATOM 495 CA ARG A 41 1.753 -1.786 -6.451 1.00 0.61 C ATOM 496 C ARG A 41 1.912 -3.263 -6.805 1.00 0.53 C ATOM 497 O ARG A 41 1.051 -3.854 -7.458 1.00 0.68 O ATOM 498 CB ARG A 41 0.990 -1.019 -7.538 1.00 0.78 C ATOM 499 CG ARG A 41 0.590 0.383 -7.102 1.00 1.14 C ATOM 500 CD ARG A 41 -0.279 0.340 -5.854 1.00 1.17 C ATOM 501 NE ARG A 41 -0.520 1.666 -5.284 1.00 1.62 N ATOM 502 CZ ARG A 41 -1.111 1.872 -4.104 1.00 1.99 C ATOM 503 NH1 ARG A 41 -1.483 0.839 -3.353 1.00 2.00 N ATOM 504 NH2 ARG A 41 -1.303 3.109 -3.667 1.00 2.78 N ATOM 0 H ARG A 41 3.172 -0.911 -5.193 1.00 0.60 H new ATOM 0 HA ARG A 41 1.157 -1.737 -5.540 1.00 0.61 H new ATOM 0 HB2 ARG A 41 1.610 -0.953 -8.432 1.00 0.78 H new ATOM 0 HB3 ARG A 41 0.095 -1.579 -7.811 1.00 0.78 H new ATOM 0 HG2 ARG A 41 1.484 0.976 -6.907 1.00 1.14 H new ATOM 0 HG3 ARG A 41 0.049 0.878 -7.909 1.00 1.14 H new ATOM 0 HD2 ARG A 41 -1.234 -0.124 -6.098 1.00 1.17 H new ATOM 0 HD3 ARG A 41 0.200 -0.291 -5.105 1.00 1.17 H new ATOM 0 HE ARG A 41 -0.219 2.481 -5.819 1.00 1.62 H new ATOM 0 HH11 ARG A 41 -1.317 -0.114 -3.678 1.00 2.00 H new ATOM 0 HH12 ARG A 41 -1.934 0.999 -2.452 1.00 2.00 H new ATOM 0 HH21 ARG A 41 -1.000 3.902 -4.232 1.00 2.78 H new ATOM 0 HH22 ARG A 41 -1.754 3.267 -2.766 1.00 2.78 H new ATOM 518 N LYS A 42 3.021 -3.845 -6.360 1.00 0.43 N ATOM 519 CA LYS A 42 3.232 -5.289 -6.419 1.00 0.42 C ATOM 520 C LYS A 42 2.110 -6.001 -5.674 1.00 0.36 C ATOM 521 O LYS A 42 1.704 -5.558 -4.599 1.00 0.35 O ATOM 522 CB LYS A 42 4.574 -5.631 -5.760 1.00 0.46 C ATOM 523 CG LYS A 42 4.924 -7.113 -5.738 1.00 0.51 C ATOM 524 CD LYS A 42 5.422 -7.596 -7.087 1.00 1.00 C ATOM 525 CE LYS A 42 5.941 -9.022 -7.001 1.00 1.15 C ATOM 526 NZ LYS A 42 6.653 -9.432 -8.234 1.00 1.80 N ATOM 0 H LYS A 42 3.799 -3.330 -5.948 1.00 0.43 H new ATOM 0 HA LYS A 42 3.238 -5.613 -7.460 1.00 0.42 H new ATOM 0 HB2 LYS A 42 5.365 -5.094 -6.284 1.00 0.46 H new ATOM 0 HB3 LYS A 42 4.562 -5.261 -4.735 1.00 0.46 H new ATOM 0 HG2 LYS A 42 5.688 -7.294 -4.982 1.00 0.51 H new ATOM 0 HG3 LYS A 42 4.046 -7.689 -5.448 1.00 0.51 H new ATOM 0 HD2 LYS A 42 4.614 -7.543 -7.816 1.00 1.00 H new ATOM 0 HD3 LYS A 42 6.215 -6.938 -7.442 1.00 1.00 H new ATOM 0 HE2 LYS A 42 6.614 -9.112 -6.148 1.00 1.15 H new ATOM 0 HE3 LYS A 42 5.107 -9.701 -6.822 1.00 1.15 H new ATOM 0 HZ1 LYS A 42 6.990 -10.411 -8.131 1.00 1.80 H new ATOM 0 HZ2 LYS A 42 6.005 -9.372 -9.045 1.00 1.80 H new ATOM 0 HZ3 LYS A 42 7.465 -8.801 -8.392 1.00 1.80 H new ATOM 540 N ALA A 43 1.605 -7.088 -6.233 1.00 0.41 N ATOM 541 CA ALA A 43 0.568 -7.857 -5.568 1.00 0.42 C ATOM 542 C ALA A 43 1.181 -8.665 -4.428 1.00 0.39 C ATOM 543 O ALA A 43 2.109 -9.448 -4.642 1.00 0.54 O ATOM 544 CB ALA A 43 -0.147 -8.769 -6.557 1.00 0.53 C ATOM 0 H ALA A 43 1.894 -7.456 -7.139 1.00 0.41 H new ATOM 0 HA ALA A 43 -0.172 -7.171 -5.156 1.00 0.42 H new ATOM 0 HB1 ALA A 43 -0.919 -9.335 -6.037 1.00 0.53 H new ATOM 0 HB2 ALA A 43 -0.605 -8.167 -7.342 1.00 0.53 H new ATOM 0 HB3 ALA A 43 0.571 -9.458 -7.001 1.00 0.53 H new ATOM 550 N LEU A 44 0.676 -8.455 -3.225 1.00 0.35 N ATOM 551 CA LEU A 44 1.216 -9.103 -2.038 1.00 0.34 C ATOM 552 C LEU A 44 0.406 -10.332 -1.674 1.00 0.41 C ATOM 553 O LEU A 44 -0.813 -10.367 -1.860 1.00 0.47 O ATOM 554 CB LEU A 44 1.233 -8.135 -0.849 1.00 0.31 C ATOM 555 CG LEU A 44 2.548 -7.375 -0.633 1.00 0.25 C ATOM 556 CD1 LEU A 44 3.707 -8.343 -0.490 1.00 0.28 C ATOM 557 CD2 LEU A 44 2.815 -6.413 -1.768 1.00 0.27 C ATOM 0 H LEU A 44 -0.114 -7.836 -3.042 1.00 0.35 H new ATOM 0 HA LEU A 44 2.237 -9.407 -2.267 1.00 0.34 H new ATOM 0 HB2 LEU A 44 0.432 -7.408 -0.983 1.00 0.31 H new ATOM 0 HB3 LEU A 44 1.005 -8.696 0.057 1.00 0.31 H new ATOM 0 HG LEU A 44 2.451 -6.801 0.288 1.00 0.25 H new ATOM 0 HD11 LEU A 44 4.631 -7.785 -0.338 1.00 0.28 H new ATOM 0 HD12 LEU A 44 3.532 -8.996 0.365 1.00 0.28 H new ATOM 0 HD13 LEU A 44 3.792 -8.945 -1.395 1.00 0.28 H new ATOM 0 HD21 LEU A 44 3.753 -5.889 -1.587 1.00 0.27 H new ATOM 0 HD22 LEU A 44 2.883 -6.966 -2.705 1.00 0.27 H new ATOM 0 HD23 LEU A 44 2.002 -5.690 -1.831 1.00 0.27 H new ATOM 569 N ASP A 45 1.096 -11.335 -1.158 1.00 0.47 N ATOM 570 CA ASP A 45 0.456 -12.531 -0.649 1.00 0.57 C ATOM 571 C ASP A 45 0.117 -12.303 0.811 1.00 0.55 C ATOM 572 O ASP A 45 0.438 -11.249 1.364 1.00 0.54 O ATOM 573 CB ASP A 45 1.374 -13.757 -0.765 1.00 0.71 C ATOM 574 CG ASP A 45 2.002 -13.925 -2.134 1.00 1.35 C ATOM 575 OD1 ASP A 45 3.078 -13.337 -2.369 1.00 2.17 O ATOM 576 OD2 ASP A 45 1.443 -14.673 -2.963 1.00 1.65 O ATOM 0 H ASP A 45 2.113 -11.341 -1.081 1.00 0.47 H new ATOM 0 HA ASP A 45 -0.440 -12.726 -1.238 1.00 0.57 H new ATOM 0 HB2 ASP A 45 2.166 -13.678 -0.020 1.00 0.71 H new ATOM 0 HB3 ASP A 45 0.800 -14.653 -0.527 1.00 0.71 H new ATOM 581 N SER A 46 -0.491 -13.280 1.449 1.00 0.66 N ATOM 582 CA SER A 46 -0.835 -13.150 2.853 1.00 0.71 C ATOM 583 C SER A 46 0.427 -13.170 3.721 1.00 0.65 C ATOM 584 O SER A 46 0.470 -12.564 4.790 1.00 0.73 O ATOM 585 CB SER A 46 -1.784 -14.274 3.259 1.00 0.90 C ATOM 586 OG SER A 46 -2.841 -14.406 2.319 1.00 1.58 O ATOM 0 H SER A 46 -0.757 -14.168 1.024 1.00 0.66 H new ATOM 0 HA SER A 46 -1.335 -12.194 3.006 1.00 0.71 H new ATOM 0 HB2 SER A 46 -1.234 -15.213 3.329 1.00 0.90 H new ATOM 0 HB3 SER A 46 -2.194 -14.070 4.248 1.00 0.90 H new ATOM 0 HG SER A 46 -3.437 -15.133 2.597 1.00 1.58 H new ATOM 592 N THR A 47 1.462 -13.848 3.238 1.00 0.63 N ATOM 593 CA THR A 47 2.675 -14.041 4.021 1.00 0.71 C ATOM 594 C THR A 47 3.800 -13.084 3.607 1.00 0.63 C ATOM 595 O THR A 47 4.712 -12.820 4.390 1.00 0.85 O ATOM 596 CB THR A 47 3.167 -15.504 3.910 1.00 0.89 C ATOM 597 OG1 THR A 47 4.292 -15.732 4.769 1.00 1.60 O ATOM 598 CG2 THR A 47 3.546 -15.852 2.480 1.00 1.71 C ATOM 0 H THR A 47 1.485 -14.272 2.311 1.00 0.63 H new ATOM 0 HA THR A 47 2.418 -13.818 5.056 1.00 0.71 H new ATOM 0 HB THR A 47 2.343 -16.146 4.221 1.00 0.89 H new ATOM 0 HG1 THR A 47 4.585 -16.663 4.684 1.00 1.60 H new ATOM 0 HG21 THR A 47 3.887 -16.886 2.435 1.00 1.71 H new ATOM 0 HG22 THR A 47 2.677 -15.728 1.833 1.00 1.71 H new ATOM 0 HG23 THR A 47 4.345 -15.191 2.144 1.00 1.71 H new ATOM 606 N THR A 48 3.731 -12.541 2.399 1.00 0.46 N ATOM 607 CA THR A 48 4.848 -11.771 1.864 1.00 0.43 C ATOM 608 C THR A 48 4.727 -10.272 2.143 1.00 0.33 C ATOM 609 O THR A 48 5.691 -9.531 1.953 1.00 0.36 O ATOM 610 CB THR A 48 5.007 -12.003 0.348 1.00 0.50 C ATOM 611 OG1 THR A 48 3.747 -11.826 -0.307 1.00 0.51 O ATOM 612 CG2 THR A 48 5.543 -13.399 0.057 1.00 0.66 C ATOM 0 H THR A 48 2.926 -12.617 1.778 1.00 0.46 H new ATOM 0 HA THR A 48 5.736 -12.132 2.383 1.00 0.43 H new ATOM 0 HB THR A 48 5.724 -11.275 -0.031 1.00 0.50 H new ATOM 0 HG1 THR A 48 3.689 -12.433 -1.074 1.00 0.51 H new ATOM 0 HG21 THR A 48 5.644 -13.533 -1.020 1.00 0.66 H new ATOM 0 HG22 THR A 48 6.517 -13.521 0.531 1.00 0.66 H new ATOM 0 HG23 THR A 48 4.852 -14.144 0.452 1.00 0.66 H new ATOM 620 N VAL A 49 3.559 -9.819 2.588 1.00 0.33 N ATOM 621 CA VAL A 49 3.363 -8.399 2.861 1.00 0.30 C ATOM 622 C VAL A 49 4.136 -7.958 4.098 1.00 0.30 C ATOM 623 O VAL A 49 4.097 -8.613 5.144 1.00 0.36 O ATOM 624 CB VAL A 49 1.868 -8.024 3.010 1.00 0.35 C ATOM 625 CG1 VAL A 49 1.123 -9.029 3.882 1.00 0.46 C ATOM 626 CG2 VAL A 49 1.721 -6.623 3.578 1.00 0.51 C ATOM 0 H VAL A 49 2.744 -10.405 2.765 1.00 0.33 H new ATOM 0 HA VAL A 49 3.753 -7.867 1.993 1.00 0.30 H new ATOM 0 HB VAL A 49 1.423 -8.049 2.015 1.00 0.35 H new ATOM 0 HG11 VAL A 49 0.077 -8.734 3.964 1.00 0.46 H new ATOM 0 HG12 VAL A 49 1.186 -10.019 3.431 1.00 0.46 H new ATOM 0 HG13 VAL A 49 1.573 -9.053 4.875 1.00 0.46 H new ATOM 0 HG21 VAL A 49 0.663 -6.379 3.675 1.00 0.51 H new ATOM 0 HG22 VAL A 49 2.195 -6.576 4.558 1.00 0.51 H new ATOM 0 HG23 VAL A 49 2.199 -5.907 2.909 1.00 0.51 H new ATOM 636 N ALA A 50 4.868 -6.862 3.955 1.00 0.29 N ATOM 637 CA ALA A 50 5.578 -6.274 5.070 1.00 0.34 C ATOM 638 C ALA A 50 4.838 -5.040 5.559 1.00 0.34 C ATOM 639 O ALA A 50 4.834 -3.997 4.900 1.00 0.36 O ATOM 640 CB ALA A 50 7.000 -5.920 4.665 1.00 0.38 C ATOM 0 H ALA A 50 4.983 -6.364 3.072 1.00 0.29 H new ATOM 0 HA ALA A 50 5.626 -6.999 5.882 1.00 0.34 H new ATOM 0 HB1 ALA A 50 7.521 -5.479 5.515 1.00 0.38 H new ATOM 0 HB2 ALA A 50 7.523 -6.822 4.347 1.00 0.38 H new ATOM 0 HB3 ALA A 50 6.977 -5.205 3.842 1.00 0.38 H new ATOM 646 N ALA A 51 4.205 -5.167 6.713 1.00 0.39 N ATOM 647 CA ALA A 51 3.457 -4.069 7.298 1.00 0.42 C ATOM 648 C ALA A 51 4.258 -3.389 8.397 1.00 0.48 C ATOM 649 O ALA A 51 4.518 -3.976 9.448 1.00 0.68 O ATOM 650 CB ALA A 51 2.125 -4.564 7.843 1.00 0.54 C ATOM 0 H ALA A 51 4.195 -6.025 7.265 1.00 0.39 H new ATOM 0 HA ALA A 51 3.264 -3.336 6.515 1.00 0.42 H new ATOM 0 HB1 ALA A 51 1.577 -3.728 8.278 1.00 0.54 H new ATOM 0 HB2 ALA A 51 1.540 -5.000 7.033 1.00 0.54 H new ATOM 0 HB3 ALA A 51 2.303 -5.319 8.609 1.00 0.54 H new ATOM 656 N HIS A 52 4.664 -2.157 8.139 1.00 0.56 N ATOM 657 CA HIS A 52 5.365 -1.358 9.128 1.00 0.64 C ATOM 658 C HIS A 52 4.380 -0.422 9.812 1.00 0.68 C ATOM 659 O HIS A 52 4.168 0.700 9.357 1.00 0.71 O ATOM 660 CB HIS A 52 6.491 -0.551 8.471 1.00 0.74 C ATOM 661 CG HIS A 52 7.343 0.228 9.437 1.00 0.93 C ATOM 662 ND1 HIS A 52 8.548 -0.237 9.923 1.00 1.45 N ATOM 663 CD2 HIS A 52 7.164 1.454 9.991 1.00 1.28 C ATOM 664 CE1 HIS A 52 9.068 0.665 10.736 1.00 1.49 C ATOM 665 NE2 HIS A 52 8.250 1.699 10.795 1.00 1.32 N ATOM 0 H HIS A 52 4.518 -1.686 7.246 1.00 0.56 H new ATOM 0 HA HIS A 52 5.810 -2.022 9.869 1.00 0.64 H new ATOM 0 HB2 HIS A 52 7.130 -1.233 7.910 1.00 0.74 H new ATOM 0 HB3 HIS A 52 6.053 0.141 7.752 1.00 0.74 H new ATOM 0 HD2 HIS A 52 6.324 2.114 9.830 1.00 1.28 H new ATOM 0 HE1 HIS A 52 10.006 0.572 11.264 1.00 1.49 H new ATOM 0 HE2 HIS A 52 8.400 2.543 11.348 1.00 1.32 H new ATOM 674 N GLU A 53 3.785 -0.900 10.896 1.00 0.82 N ATOM 675 CA GLU A 53 2.822 -0.128 11.668 1.00 0.97 C ATOM 676 C GLU A 53 1.631 0.275 10.795 1.00 0.94 C ATOM 677 O GLU A 53 0.748 -0.535 10.533 1.00 1.26 O ATOM 678 CB GLU A 53 3.494 1.104 12.295 1.00 1.10 C ATOM 679 CG GLU A 53 4.769 0.767 13.059 1.00 1.47 C ATOM 680 CD GLU A 53 5.453 1.985 13.640 1.00 1.74 C ATOM 681 OE1 GLU A 53 5.616 2.982 12.906 1.00 2.26 O ATOM 682 OE2 GLU A 53 5.813 1.964 14.834 1.00 2.36 O ATOM 0 H GLU A 53 3.957 -1.835 11.265 1.00 0.82 H new ATOM 0 HA GLU A 53 2.447 -0.753 12.478 1.00 0.97 H new ATOM 0 HB2 GLU A 53 3.728 1.822 11.509 1.00 1.10 H new ATOM 0 HB3 GLU A 53 2.790 1.589 12.971 1.00 1.10 H new ATOM 0 HG2 GLU A 53 4.530 0.073 13.865 1.00 1.47 H new ATOM 0 HG3 GLU A 53 5.461 0.253 12.391 1.00 1.47 H new ATOM 689 N SER A 54 1.645 1.504 10.305 1.00 0.83 N ATOM 690 CA SER A 54 0.551 2.025 9.500 1.00 0.94 C ATOM 691 C SER A 54 0.786 1.790 8.007 1.00 0.85 C ATOM 692 O SER A 54 -0.052 2.140 7.171 1.00 1.06 O ATOM 693 CB SER A 54 0.404 3.520 9.778 1.00 1.17 C ATOM 694 OG SER A 54 1.676 4.153 9.786 1.00 1.85 O ATOM 0 H SER A 54 2.408 2.164 10.452 1.00 0.83 H new ATOM 0 HA SER A 54 -0.363 1.498 9.772 1.00 0.94 H new ATOM 0 HB2 SER A 54 -0.231 3.976 9.018 1.00 1.17 H new ATOM 0 HB3 SER A 54 -0.089 3.670 10.738 1.00 1.17 H new ATOM 0 HG SER A 54 1.564 5.110 9.964 1.00 1.85 H new ATOM 700 N GLU A 55 1.925 1.196 7.680 1.00 0.70 N ATOM 701 CA GLU A 55 2.329 1.016 6.293 1.00 0.72 C ATOM 702 C GLU A 55 2.297 -0.455 5.882 1.00 0.62 C ATOM 703 O GLU A 55 2.405 -1.342 6.722 1.00 0.87 O ATOM 704 CB GLU A 55 3.735 1.577 6.091 1.00 0.88 C ATOM 705 CG GLU A 55 3.858 3.054 6.413 1.00 1.09 C ATOM 706 CD GLU A 55 5.281 3.558 6.291 1.00 1.79 C ATOM 707 OE1 GLU A 55 6.051 3.419 7.267 1.00 2.50 O ATOM 708 OE2 GLU A 55 5.638 4.083 5.214 1.00 2.34 O ATOM 0 H GLU A 55 2.589 0.829 8.361 1.00 0.70 H new ATOM 0 HA GLU A 55 1.620 1.554 5.664 1.00 0.72 H new ATOM 0 HB2 GLU A 55 4.432 1.019 6.717 1.00 0.88 H new ATOM 0 HB3 GLU A 55 4.036 1.414 5.056 1.00 0.88 H new ATOM 0 HG2 GLU A 55 3.215 3.624 5.742 1.00 1.09 H new ATOM 0 HG3 GLU A 55 3.498 3.233 7.426 1.00 1.09 H new ATOM 715 N ILE A 56 2.143 -0.696 4.583 1.00 0.51 N ATOM 716 CA ILE A 56 2.188 -2.041 4.018 1.00 0.40 C ATOM 717 C ILE A 56 2.793 -1.985 2.618 1.00 0.36 C ATOM 718 O ILE A 56 2.335 -1.216 1.766 1.00 0.42 O ATOM 719 CB ILE A 56 0.777 -2.698 3.970 1.00 0.44 C ATOM 720 CG1 ILE A 56 0.606 -3.553 2.709 1.00 0.42 C ATOM 721 CG2 ILE A 56 -0.314 -1.644 4.058 1.00 0.59 C ATOM 722 CD1 ILE A 56 -0.762 -4.185 2.581 1.00 0.51 C ATOM 0 H ILE A 56 1.983 0.037 3.892 1.00 0.51 H new ATOM 0 HA ILE A 56 2.811 -2.659 4.665 1.00 0.40 H new ATOM 0 HB ILE A 56 0.687 -3.355 4.835 1.00 0.44 H new ATOM 0 HG12 ILE A 56 0.793 -2.932 1.833 1.00 0.42 H new ATOM 0 HG13 ILE A 56 1.361 -4.339 2.709 1.00 0.42 H new ATOM 0 HG21 ILE A 56 -1.290 -2.127 4.022 1.00 0.59 H new ATOM 0 HG22 ILE A 56 -0.215 -1.095 4.994 1.00 0.59 H new ATOM 0 HG23 ILE A 56 -0.221 -0.953 3.220 1.00 0.59 H new ATOM 0 HD11 ILE A 56 -0.806 -4.774 1.665 1.00 0.51 H new ATOM 0 HD12 ILE A 56 -0.945 -4.833 3.438 1.00 0.51 H new ATOM 0 HD13 ILE A 56 -1.522 -3.404 2.548 1.00 0.51 H new ATOM 734 N TYR A 57 3.836 -2.775 2.389 1.00 0.30 N ATOM 735 CA TYR A 57 4.504 -2.804 1.091 1.00 0.31 C ATOM 736 C TYR A 57 5.076 -4.179 0.820 1.00 0.25 C ATOM 737 O TYR A 57 5.031 -5.069 1.674 1.00 0.25 O ATOM 738 CB TYR A 57 5.664 -1.794 1.023 1.00 0.39 C ATOM 739 CG TYR A 57 5.327 -0.392 1.477 1.00 0.42 C ATOM 740 CD1 TYR A 57 4.807 0.531 0.581 1.00 1.06 C ATOM 741 CD2 TYR A 57 5.535 0.012 2.789 1.00 1.12 C ATOM 742 CE1 TYR A 57 4.502 1.813 0.976 1.00 1.11 C ATOM 743 CE2 TYR A 57 5.234 1.300 3.194 1.00 1.17 C ATOM 744 CZ TYR A 57 4.692 2.171 2.342 1.00 0.63 C ATOM 745 OH TYR A 57 4.430 3.485 2.664 1.00 0.76 O ATOM 0 H TYR A 57 4.238 -3.404 3.084 1.00 0.30 H new ATOM 0 HA TYR A 57 3.751 -2.544 0.347 1.00 0.31 H new ATOM 0 HB2 TYR A 57 6.486 -2.168 1.633 1.00 0.39 H new ATOM 0 HB3 TYR A 57 6.025 -1.749 -0.005 1.00 0.39 H new ATOM 0 HD1 TYR A 57 4.639 0.238 -0.445 1.00 1.06 H new ATOM 0 HD2 TYR A 57 5.938 -0.690 3.504 1.00 1.12 H new ATOM 0 HE1 TYR A 57 4.126 2.534 0.265 1.00 1.11 H new ATOM 0 HE2 TYR A 57 5.440 1.603 4.210 1.00 1.17 H new ATOM 0 HH TYR A 57 4.726 3.662 3.581 1.00 0.76 H new ATOM 755 N CYS A 58 5.607 -4.341 -0.381 1.00 0.26 N ATOM 756 CA CYS A 58 6.406 -5.503 -0.694 1.00 0.27 C ATOM 757 C CYS A 58 7.775 -5.310 -0.048 1.00 0.28 C ATOM 758 O CYS A 58 8.182 -4.178 0.235 1.00 0.35 O ATOM 759 CB CYS A 58 6.531 -5.679 -2.215 1.00 0.46 C ATOM 760 SG CYS A 58 7.765 -4.597 -3.012 1.00 0.91 S ATOM 0 H CYS A 58 5.497 -3.681 -1.151 1.00 0.26 H new ATOM 0 HA CYS A 58 5.935 -6.407 -0.307 1.00 0.27 H new ATOM 0 HB2 CYS A 58 6.788 -6.717 -2.427 1.00 0.46 H new ATOM 0 HB3 CYS A 58 5.558 -5.493 -2.669 1.00 0.46 H new ATOM 765 N LYS A 59 8.475 -6.403 0.193 1.00 0.34 N ATOM 766 CA LYS A 59 9.744 -6.355 0.906 1.00 0.41 C ATOM 767 C LYS A 59 10.839 -5.702 0.064 1.00 0.41 C ATOM 768 O LYS A 59 11.941 -5.452 0.553 1.00 0.48 O ATOM 769 CB LYS A 59 10.152 -7.760 1.342 1.00 0.55 C ATOM 770 CG LYS A 59 9.171 -8.387 2.324 1.00 0.64 C ATOM 771 CD LYS A 59 9.525 -9.830 2.663 1.00 0.87 C ATOM 772 CE LYS A 59 9.207 -10.790 1.522 1.00 1.30 C ATOM 773 NZ LYS A 59 10.111 -10.608 0.353 1.00 1.96 N ATOM 0 H LYS A 59 8.188 -7.339 -0.094 1.00 0.34 H new ATOM 0 HA LYS A 59 9.612 -5.737 1.794 1.00 0.41 H new ATOM 0 HB2 LYS A 59 10.234 -8.398 0.462 1.00 0.55 H new ATOM 0 HB3 LYS A 59 11.140 -7.720 1.800 1.00 0.55 H new ATOM 0 HG2 LYS A 59 9.152 -7.796 3.240 1.00 0.64 H new ATOM 0 HG3 LYS A 59 8.167 -8.353 1.901 1.00 0.64 H new ATOM 0 HD2 LYS A 59 10.586 -9.894 2.903 1.00 0.87 H new ATOM 0 HD3 LYS A 59 8.978 -10.136 3.555 1.00 0.87 H new ATOM 0 HE2 LYS A 59 9.287 -11.816 1.882 1.00 1.30 H new ATOM 0 HE3 LYS A 59 8.175 -10.643 1.205 1.00 1.30 H new ATOM 0 HZ1 LYS A 59 10.294 -11.530 -0.091 1.00 1.96 H new ATOM 0 HZ2 LYS A 59 9.661 -9.974 -0.338 1.00 1.96 H new ATOM 0 HZ3 LYS A 59 11.010 -10.192 0.671 1.00 1.96 H new ATOM 787 N VAL A 60 10.526 -5.411 -1.194 1.00 0.44 N ATOM 788 CA VAL A 60 11.454 -4.705 -2.061 1.00 0.52 C ATOM 789 C VAL A 60 11.424 -3.213 -1.745 1.00 0.48 C ATOM 790 O VAL A 60 12.457 -2.610 -1.448 1.00 0.52 O ATOM 791 CB VAL A 60 11.126 -4.925 -3.556 1.00 0.62 C ATOM 792 CG1 VAL A 60 12.123 -4.190 -4.443 1.00 0.85 C ATOM 793 CG2 VAL A 60 11.108 -6.412 -3.888 1.00 0.78 C ATOM 0 H VAL A 60 9.638 -5.654 -1.633 1.00 0.44 H new ATOM 0 HA VAL A 60 12.450 -5.106 -1.874 1.00 0.52 H new ATOM 0 HB VAL A 60 10.134 -4.517 -3.750 1.00 0.62 H new ATOM 0 HG11 VAL A 60 11.872 -4.359 -5.490 1.00 0.85 H new ATOM 0 HG12 VAL A 60 12.083 -3.122 -4.228 1.00 0.85 H new ATOM 0 HG13 VAL A 60 13.128 -4.562 -4.246 1.00 0.85 H new ATOM 0 HG21 VAL A 60 10.875 -6.546 -4.944 1.00 0.78 H new ATOM 0 HG22 VAL A 60 12.085 -6.844 -3.674 1.00 0.78 H new ATOM 0 HG23 VAL A 60 10.350 -6.911 -3.284 1.00 0.78 H new ATOM 803 N CYS A 61 10.231 -2.629 -1.773 1.00 0.44 N ATOM 804 CA CYS A 61 10.071 -1.214 -1.460 1.00 0.46 C ATOM 805 C CYS A 61 10.301 -0.968 0.021 1.00 0.43 C ATOM 806 O CYS A 61 10.802 0.086 0.412 1.00 0.49 O ATOM 807 CB CYS A 61 8.689 -0.721 -1.866 1.00 0.49 C ATOM 808 SG CYS A 61 8.309 -0.987 -3.622 1.00 0.64 S ATOM 0 H CYS A 61 9.364 -3.112 -2.008 1.00 0.44 H new ATOM 0 HA CYS A 61 10.815 -0.656 -2.028 1.00 0.46 H new ATOM 0 HB2 CYS A 61 7.939 -1.228 -1.260 1.00 0.49 H new ATOM 0 HB3 CYS A 61 8.612 0.343 -1.643 1.00 0.49 H new ATOM 813 N TYR A 62 9.936 -1.940 0.846 1.00 0.38 N ATOM 814 CA TYR A 62 10.201 -1.852 2.271 1.00 0.42 C ATOM 815 C TYR A 62 11.709 -1.778 2.503 1.00 0.48 C ATOM 816 O TYR A 62 12.184 -0.976 3.306 1.00 0.55 O ATOM 817 CB TYR A 62 9.606 -3.054 3.011 1.00 0.46 C ATOM 818 CG TYR A 62 9.639 -2.910 4.515 1.00 0.54 C ATOM 819 CD1 TYR A 62 8.592 -2.298 5.190 1.00 0.60 C ATOM 820 CD2 TYR A 62 10.713 -3.382 5.263 1.00 0.65 C ATOM 821 CE1 TYR A 62 8.616 -2.152 6.562 1.00 0.73 C ATOM 822 CE2 TYR A 62 10.743 -3.239 6.638 1.00 0.77 C ATOM 823 CZ TYR A 62 9.691 -2.625 7.283 1.00 0.80 C ATOM 824 OH TYR A 62 9.716 -2.474 8.652 1.00 0.94 O ATOM 0 H TYR A 62 9.459 -2.793 0.553 1.00 0.38 H new ATOM 0 HA TYR A 62 9.730 -0.950 2.663 1.00 0.42 H new ATOM 0 HB2 TYR A 62 8.574 -3.194 2.690 1.00 0.46 H new ATOM 0 HB3 TYR A 62 10.153 -3.953 2.728 1.00 0.46 H new ATOM 0 HD1 TYR A 62 7.744 -1.930 4.632 1.00 0.60 H new ATOM 0 HD2 TYR A 62 11.537 -3.868 4.761 1.00 0.65 H new ATOM 0 HE1 TYR A 62 7.794 -1.668 7.069 1.00 0.73 H new ATOM 0 HE2 TYR A 62 11.586 -3.607 7.204 1.00 0.77 H new ATOM 0 HH TYR A 62 9.337 -1.603 8.892 1.00 0.94 H new ATOM 834 N GLY A 63 12.453 -2.594 1.759 1.00 0.51 N ATOM 835 CA GLY A 63 13.901 -2.593 1.862 1.00 0.62 C ATOM 836 C GLY A 63 14.536 -1.398 1.177 1.00 0.64 C ATOM 837 O GLY A 63 15.734 -1.159 1.316 1.00 0.80 O ATOM 0 H GLY A 63 12.075 -3.259 1.084 1.00 0.51 H new ATOM 0 HA2 GLY A 63 14.186 -2.597 2.914 1.00 0.62 H new ATOM 0 HA3 GLY A 63 14.293 -3.510 1.422 1.00 0.62 H new ATOM 841 N ARG A 64 13.752 -0.667 0.395 1.00 0.60 N ATOM 842 CA ARG A 64 14.242 0.558 -0.229 1.00 0.68 C ATOM 843 C ARG A 64 13.970 1.778 0.653 1.00 0.71 C ATOM 844 O ARG A 64 14.841 2.627 0.832 1.00 0.84 O ATOM 845 CB ARG A 64 13.643 0.737 -1.630 1.00 0.73 C ATOM 846 CG ARG A 64 14.156 -0.304 -2.613 1.00 1.17 C ATOM 847 CD ARG A 64 13.587 -0.131 -4.007 1.00 1.29 C ATOM 848 NE ARG A 64 14.155 -1.114 -4.934 1.00 1.76 N ATOM 849 CZ ARG A 64 14.024 -1.071 -6.260 1.00 2.22 C ATOM 850 NH1 ARG A 64 13.289 -0.127 -6.833 1.00 2.24 N ATOM 851 NH2 ARG A 64 14.615 -1.995 -7.011 1.00 3.11 N ATOM 0 H ARG A 64 12.782 -0.897 0.178 1.00 0.60 H new ATOM 0 HA ARG A 64 15.323 0.469 -0.338 1.00 0.68 H new ATOM 0 HB2 ARG A 64 12.557 0.672 -1.569 1.00 0.73 H new ATOM 0 HB3 ARG A 64 13.883 1.733 -2.001 1.00 0.73 H new ATOM 0 HG2 ARG A 64 15.243 -0.247 -2.660 1.00 1.17 H new ATOM 0 HG3 ARG A 64 13.905 -1.299 -2.245 1.00 1.17 H new ATOM 0 HD2 ARG A 64 12.503 -0.239 -3.977 1.00 1.29 H new ATOM 0 HD3 ARG A 64 13.797 0.876 -4.367 1.00 1.29 H new ATOM 0 HE ARG A 64 14.689 -1.887 -4.536 1.00 1.76 H new ATOM 0 HH11 ARG A 64 12.819 0.573 -6.258 1.00 2.24 H new ATOM 0 HH12 ARG A 64 13.194 -0.101 -7.848 1.00 2.24 H new ATOM 0 HH21 ARG A 64 15.166 -2.733 -6.572 1.00 3.11 H new ATOM 0 HH22 ARG A 64 14.518 -1.966 -8.026 1.00 3.11 H new ATOM 865 N ARG A 65 12.770 1.858 1.212 1.00 0.67 N ATOM 866 CA ARG A 65 12.401 2.977 2.078 1.00 0.77 C ATOM 867 C ARG A 65 13.049 2.836 3.456 1.00 0.83 C ATOM 868 O ARG A 65 13.509 3.815 4.045 1.00 0.97 O ATOM 869 CB ARG A 65 10.876 3.074 2.219 1.00 0.84 C ATOM 870 CG ARG A 65 10.423 4.178 3.166 1.00 1.33 C ATOM 871 CD ARG A 65 8.909 4.276 3.249 1.00 1.31 C ATOM 872 NE ARG A 65 8.322 4.732 1.990 1.00 1.86 N ATOM 873 CZ ARG A 65 7.121 5.293 1.891 1.00 2.08 C ATOM 874 NH1 ARG A 65 6.371 5.459 2.970 1.00 1.79 N ATOM 875 NH2 ARG A 65 6.663 5.683 0.711 1.00 2.98 N ATOM 0 H ARG A 65 12.034 1.164 1.083 1.00 0.67 H new ATOM 0 HA ARG A 65 12.768 3.893 1.616 1.00 0.77 H new ATOM 0 HB2 ARG A 65 10.438 3.247 1.236 1.00 0.84 H new ATOM 0 HB3 ARG A 65 10.490 2.119 2.576 1.00 0.84 H new ATOM 0 HG2 ARG A 65 10.829 3.991 4.160 1.00 1.33 H new ATOM 0 HG3 ARG A 65 10.830 5.132 2.830 1.00 1.33 H new ATOM 0 HD2 ARG A 65 8.496 3.302 3.510 1.00 1.31 H new ATOM 0 HD3 ARG A 65 8.633 4.964 4.048 1.00 1.31 H new ATOM 0 HE ARG A 65 8.867 4.612 1.136 1.00 1.86 H new ATOM 0 HH11 ARG A 65 6.714 5.156 3.881 1.00 1.79 H new ATOM 0 HH12 ARG A 65 5.450 5.890 2.890 1.00 1.79 H new ATOM 0 HH21 ARG A 65 7.232 5.553 -0.125 1.00 2.98 H new ATOM 0 HH22 ARG A 65 5.741 6.113 0.639 1.00 2.98 H new ATOM 889 N TYR A 66 13.079 1.611 3.963 1.00 0.82 N ATOM 890 CA TYR A 66 13.669 1.328 5.265 1.00 0.96 C ATOM 891 C TYR A 66 14.884 0.430 5.101 1.00 1.07 C ATOM 892 O TYR A 66 15.081 -0.520 5.864 1.00 1.35 O ATOM 893 CB TYR A 66 12.638 0.679 6.192 1.00 1.04 C ATOM 894 CG TYR A 66 11.513 1.613 6.578 1.00 1.07 C ATOM 895 CD1 TYR A 66 11.669 2.546 7.595 1.00 1.59 C ATOM 896 CD2 TYR A 66 10.287 1.543 5.932 1.00 1.43 C ATOM 897 CE1 TYR A 66 10.632 3.387 7.954 1.00 1.71 C ATOM 898 CE2 TYR A 66 9.249 2.382 6.281 1.00 1.50 C ATOM 899 CZ TYR A 66 9.468 3.359 7.277 1.00 1.32 C ATOM 900 OH TYR A 66 8.385 4.129 7.647 1.00 1.50 O ATOM 0 H TYR A 66 12.699 0.792 3.489 1.00 0.82 H new ATOM 0 HA TYR A 66 13.988 2.267 5.718 1.00 0.96 H new ATOM 0 HB2 TYR A 66 12.220 -0.200 5.701 1.00 1.04 H new ATOM 0 HB3 TYR A 66 13.139 0.331 7.095 1.00 1.04 H new ATOM 0 HD1 TYR A 66 12.614 2.616 8.113 1.00 1.59 H new ATOM 0 HD2 TYR A 66 10.143 0.820 5.143 1.00 1.43 H new ATOM 0 HE1 TYR A 66 10.756 4.070 8.781 1.00 1.71 H new ATOM 0 HE2 TYR A 66 8.286 2.293 5.801 1.00 1.50 H new ATOM 0 HH TYR A 66 7.618 3.547 7.833 1.00 1.50 H new TER 910 TYR A 66 HETATM 911 ZN ZN A 86 6.791 -2.666 -3.757 1.00 0.50 ZN HETATM 912 ZN ZN A 87 -9.241 0.905 -2.426 1.00 0.42 ZN