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= -3.35! C(o=-3.3!,f=-1.7!) USER MOD Set 1.2: A 62 TYR OH : rot 158:sc= 0.0721 USER MOD Set 1.3: A 66 TYR OH : rot 30:sc= 0 USER MOD Set 2.1: A 24 GLN : amide:sc= -0.406 K(o=0.6,f=1.6) USER MOD Set 2.2: A 29 SER OG : rot 180:sc= 1.01 USER MOD Set 3.1: A 16 THR OG1 : rot 180:sc= 0.081 USER MOD Set 3.2: A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 171:sc= 1.24 (180deg=1.14) USER MOD Single : A 15 LYS NZ :NH3+ 167:sc= -0.0545 (180deg=-0.306) USER MOD Single : A 19 HIS : no HD1:sc= -0.0224 X(o=-0.022,f=-0.022) USER MOD Single : A 25 CYS SG : rot 120:sc= -0.138 USER MOD Single : A 26 ASN : amide:sc=-0.00402 X(o=-0.004,f=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot 84:sc= 1.22 USER MOD Single : A 36 HIS : no HE2:sc= -0.682 K(o=-0.68,f=-0.0034) USER MOD Single : A 38 MET CE :methyl -150:sc= -1.21 (180deg=-2.91!) USER MOD Single : A 42 LYS NZ :NH3+ -163:sc= -0.0412 (180deg=-0.286) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 47 THR OG1 : rot 180:sc= 0.0325 USER MOD Single : A 48 THR OG1 : rot 154:sc= 0.985 USER MOD Single : A 54 SER OG : rot 77:sc= 1.24 USER MOD Single : A 57 TYR OH : rot 169:sc= 0.421 USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 7 -19.559 0.531 7.160 1.00 1.63 N ATOM 2 CA GLY A 7 -18.828 1.166 6.084 1.00 1.22 C ATOM 3 C GLY A 7 -17.650 1.966 6.594 1.00 1.06 C ATOM 4 O GLY A 7 -17.748 2.649 7.613 1.00 1.31 O ATOM 0 HA2 GLY A 7 -18.475 0.406 5.387 1.00 1.22 H new ATOM 0 HA3 GLY A 7 -19.498 1.822 5.528 1.00 1.22 H new ATOM 8 N ALA A 8 -16.537 1.880 5.886 1.00 0.78 N ATOM 9 CA ALA A 8 -15.331 2.608 6.248 1.00 0.71 C ATOM 10 C ALA A 8 -14.771 3.310 5.018 1.00 0.62 C ATOM 11 O ALA A 8 -15.449 3.402 3.995 1.00 0.61 O ATOM 12 CB ALA A 8 -14.306 1.649 6.835 1.00 0.79 C ATOM 0 H ALA A 8 -16.443 1.307 5.048 1.00 0.78 H new ATOM 0 HA ALA A 8 -15.569 3.360 7.001 1.00 0.71 H new ATOM 0 HB1 ALA A 8 -13.405 2.200 7.104 1.00 0.79 H new ATOM 0 HB2 ALA A 8 -14.720 1.174 7.724 1.00 0.79 H new ATOM 0 HB3 ALA A 8 -14.058 0.886 6.098 1.00 0.79 H new ATOM 18 N LYS A 9 -13.544 3.796 5.106 1.00 0.61 N ATOM 19 CA LYS A 9 -12.908 4.432 3.971 1.00 0.57 C ATOM 20 C LYS A 9 -11.543 3.806 3.757 1.00 0.52 C ATOM 21 O LYS A 9 -10.839 3.477 4.719 1.00 0.59 O ATOM 22 CB LYS A 9 -12.798 5.953 4.163 1.00 0.68 C ATOM 23 CG LYS A 9 -11.843 6.389 5.264 1.00 1.33 C ATOM 24 CD LYS A 9 -11.805 7.904 5.408 1.00 1.76 C ATOM 25 CE LYS A 9 -11.343 8.587 4.128 1.00 1.79 C ATOM 26 NZ LYS A 9 -11.268 10.064 4.281 1.00 2.42 N ATOM 0 H LYS A 9 -12.972 3.761 5.950 1.00 0.61 H new ATOM 0 HA LYS A 9 -13.522 4.273 3.085 1.00 0.57 H new ATOM 0 HB2 LYS A 9 -12.476 6.401 3.223 1.00 0.68 H new ATOM 0 HB3 LYS A 9 -13.789 6.350 4.383 1.00 0.68 H new ATOM 0 HG2 LYS A 9 -12.149 5.941 6.210 1.00 1.33 H new ATOM 0 HG3 LYS A 9 -10.841 6.019 5.045 1.00 1.33 H new ATOM 0 HD2 LYS A 9 -12.797 8.268 5.675 1.00 1.76 H new ATOM 0 HD3 LYS A 9 -11.136 8.174 6.225 1.00 1.76 H new ATOM 0 HE2 LYS A 9 -10.364 8.202 3.845 1.00 1.79 H new ATOM 0 HE3 LYS A 9 -12.029 8.341 3.318 1.00 1.79 H new ATOM 0 HZ1 LYS A 9 -10.808 10.477 3.445 1.00 2.42 H new ATOM 0 HZ2 LYS A 9 -12.228 10.453 4.375 1.00 2.42 H new ATOM 0 HZ3 LYS A 9 -10.716 10.297 5.131 1.00 2.42 H new ATOM 40 N CYS A 10 -11.206 3.616 2.494 1.00 0.45 N ATOM 41 CA CYS A 10 -9.990 2.921 2.107 1.00 0.43 C ATOM 42 C CYS A 10 -8.751 3.600 2.673 1.00 0.55 C ATOM 43 O CYS A 10 -8.673 4.823 2.763 1.00 0.63 O ATOM 44 CB CYS A 10 -9.903 2.871 0.585 1.00 0.39 C ATOM 45 SG CYS A 10 -8.655 1.725 -0.103 1.00 0.42 S ATOM 0 H CYS A 10 -11.768 3.939 1.706 1.00 0.45 H new ATOM 0 HA CYS A 10 -10.029 1.911 2.514 1.00 0.43 H new ATOM 0 HB2 CYS A 10 -10.881 2.591 0.193 1.00 0.39 H new ATOM 0 HB3 CYS A 10 -9.688 3.875 0.219 1.00 0.39 H new ATOM 50 N GLY A 11 -7.819 2.777 3.111 1.00 0.61 N ATOM 51 CA GLY A 11 -6.500 3.258 3.462 1.00 0.74 C ATOM 52 C GLY A 11 -5.660 3.569 2.236 1.00 0.76 C ATOM 53 O GLY A 11 -4.627 4.229 2.335 1.00 0.91 O ATOM 0 H GLY A 11 -7.952 1.773 3.232 1.00 0.61 H new ATOM 0 HA2 GLY A 11 -6.593 4.155 4.074 1.00 0.74 H new ATOM 0 HA3 GLY A 11 -5.991 2.509 4.069 1.00 0.74 H new ATOM 57 N ALA A 12 -6.098 3.092 1.077 1.00 0.67 N ATOM 58 CA ALA A 12 -5.393 3.349 -0.174 1.00 0.75 C ATOM 59 C ALA A 12 -6.118 4.413 -0.989 1.00 0.75 C ATOM 60 O ALA A 12 -5.491 5.241 -1.650 1.00 0.94 O ATOM 61 CB ALA A 12 -5.253 2.071 -0.982 1.00 0.74 C ATOM 0 H ALA A 12 -6.939 2.524 0.977 1.00 0.67 H new ATOM 0 HA ALA A 12 -4.396 3.717 0.067 1.00 0.75 H new ATOM 0 HB1 ALA A 12 -4.725 2.284 -1.911 1.00 0.74 H new ATOM 0 HB2 ALA A 12 -4.692 1.336 -0.406 1.00 0.74 H new ATOM 0 HB3 ALA A 12 -6.242 1.674 -1.210 1.00 0.74 H new ATOM 67 N CYS A 13 -7.439 4.363 -0.946 1.00 0.60 N ATOM 68 CA CYS A 13 -8.274 5.381 -1.568 1.00 0.62 C ATOM 69 C CYS A 13 -8.727 6.384 -0.510 1.00 0.65 C ATOM 70 O CYS A 13 -8.289 6.341 0.634 1.00 0.77 O ATOM 71 CB CYS A 13 -9.541 4.749 -2.178 1.00 0.64 C ATOM 72 SG CYS A 13 -9.282 3.402 -3.377 1.00 0.57 S ATOM 0 H CYS A 13 -7.962 3.620 -0.482 1.00 0.60 H new ATOM 0 HA CYS A 13 -7.687 5.867 -2.347 1.00 0.62 H new ATOM 0 HB2 CYS A 13 -10.157 4.367 -1.364 1.00 0.64 H new ATOM 0 HB3 CYS A 13 -10.113 5.537 -2.668 1.00 0.64 H new ATOM 77 N GLU A 14 -9.583 7.303 -0.920 1.00 0.67 N ATOM 78 CA GLU A 14 -10.467 7.984 0.007 1.00 0.72 C ATOM 79 C GLU A 14 -11.891 7.586 -0.329 1.00 0.67 C ATOM 80 O GLU A 14 -12.858 8.227 0.078 1.00 0.79 O ATOM 81 CB GLU A 14 -10.295 9.501 -0.024 1.00 0.86 C ATOM 82 CG GLU A 14 -9.037 9.972 0.683 1.00 1.40 C ATOM 83 CD GLU A 14 -9.204 11.349 1.287 1.00 2.08 C ATOM 84 OE1 GLU A 14 -9.949 11.476 2.284 1.00 2.67 O ATOM 85 OE2 GLU A 14 -8.576 12.309 0.788 1.00 2.73 O ATOM 0 H GLU A 14 -9.684 7.595 -1.892 1.00 0.67 H new ATOM 0 HA GLU A 14 -10.216 7.682 1.024 1.00 0.72 H new ATOM 0 HB2 GLU A 14 -10.269 9.837 -1.061 1.00 0.86 H new ATOM 0 HB3 GLU A 14 -11.163 9.969 0.441 1.00 0.86 H new ATOM 0 HG2 GLU A 14 -8.775 9.262 1.468 1.00 1.40 H new ATOM 0 HG3 GLU A 14 -8.208 9.985 -0.024 1.00 1.40 H new ATOM 92 N LYS A 15 -11.988 6.506 -1.092 1.00 0.58 N ATOM 93 CA LYS A 15 -13.260 5.912 -1.452 1.00 0.57 C ATOM 94 C LYS A 15 -13.743 5.048 -0.297 1.00 0.51 C ATOM 95 O LYS A 15 -12.988 4.768 0.640 1.00 0.56 O ATOM 96 CB LYS A 15 -13.106 5.040 -2.706 1.00 0.59 C ATOM 97 CG LYS A 15 -12.356 5.709 -3.849 1.00 0.72 C ATOM 98 CD LYS A 15 -13.126 6.874 -4.448 1.00 1.27 C ATOM 99 CE LYS A 15 -12.335 7.538 -5.566 1.00 1.74 C ATOM 100 NZ LYS A 15 -11.966 6.575 -6.641 1.00 2.39 N ATOM 0 H LYS A 15 -11.180 6.018 -1.479 1.00 0.58 H new ATOM 0 HA LYS A 15 -13.980 6.704 -1.660 1.00 0.57 H new ATOM 0 HB2 LYS A 15 -12.585 4.122 -2.434 1.00 0.59 H new ATOM 0 HB3 LYS A 15 -14.097 4.752 -3.057 1.00 0.59 H new ATOM 0 HG2 LYS A 15 -11.391 6.063 -3.488 1.00 0.72 H new ATOM 0 HG3 LYS A 15 -12.154 4.973 -4.627 1.00 0.72 H new ATOM 0 HD2 LYS A 15 -14.082 6.521 -4.835 1.00 1.27 H new ATOM 0 HD3 LYS A 15 -13.347 7.606 -3.671 1.00 1.27 H new ATOM 0 HE2 LYS A 15 -12.924 8.349 -5.994 1.00 1.74 H new ATOM 0 HE3 LYS A 15 -11.430 7.984 -5.153 1.00 1.74 H new ATOM 0 HZ1 LYS A 15 -11.628 7.098 -7.474 1.00 2.39 H new ATOM 0 HZ2 LYS A 15 -11.213 5.945 -6.299 1.00 2.39 H new ATOM 0 HZ3 LYS A 15 -12.799 6.009 -6.901 1.00 2.39 H new ATOM 114 N THR A 16 -14.978 4.607 -0.372 1.00 0.51 N ATOM 115 CA THR A 16 -15.563 3.823 0.697 1.00 0.52 C ATOM 116 C THR A 16 -15.161 2.356 0.641 1.00 0.44 C ATOM 117 O THR A 16 -15.101 1.746 -0.427 1.00 0.43 O ATOM 118 CB THR A 16 -17.088 3.915 0.663 1.00 0.63 C ATOM 119 OG1 THR A 16 -17.537 4.085 -0.690 1.00 1.00 O ATOM 120 CG2 THR A 16 -17.595 5.057 1.532 1.00 1.09 C ATOM 0 H THR A 16 -15.600 4.777 -1.163 1.00 0.51 H new ATOM 0 HA THR A 16 -15.178 4.245 1.625 1.00 0.52 H new ATOM 0 HB THR A 16 -17.493 2.986 1.064 1.00 0.63 H new ATOM 0 HG1 THR A 16 -18.515 4.142 -0.705 1.00 1.00 H new ATOM 0 HG21 THR A 16 -18.683 5.094 1.485 1.00 1.09 H new ATOM 0 HG22 THR A 16 -17.281 4.896 2.563 1.00 1.09 H new ATOM 0 HG23 THR A 16 -17.184 6.000 1.171 1.00 1.09 H new ATOM 128 N VAL A 17 -14.903 1.801 1.810 1.00 0.44 N ATOM 129 CA VAL A 17 -14.595 0.390 1.955 1.00 0.41 C ATOM 130 C VAL A 17 -15.731 -0.317 2.676 1.00 0.45 C ATOM 131 O VAL A 17 -16.216 0.150 3.708 1.00 0.53 O ATOM 132 CB VAL A 17 -13.272 0.175 2.726 1.00 0.41 C ATOM 133 CG1 VAL A 17 -13.172 -1.237 3.278 1.00 0.46 C ATOM 134 CG2 VAL A 17 -12.092 0.451 1.822 1.00 0.45 C ATOM 0 H VAL A 17 -14.901 2.318 2.689 1.00 0.44 H new ATOM 0 HA VAL A 17 -14.476 -0.031 0.957 1.00 0.41 H new ATOM 0 HB VAL A 17 -13.261 0.871 3.565 1.00 0.41 H new ATOM 0 HG11 VAL A 17 -12.230 -1.352 3.814 1.00 0.46 H new ATOM 0 HG12 VAL A 17 -14.002 -1.421 3.960 1.00 0.46 H new ATOM 0 HG13 VAL A 17 -13.212 -1.952 2.457 1.00 0.46 H new ATOM 0 HG21 VAL A 17 -11.166 0.297 2.375 1.00 0.45 H new ATOM 0 HG22 VAL A 17 -12.122 -0.226 0.968 1.00 0.45 H new ATOM 0 HG23 VAL A 17 -12.137 1.482 1.470 1.00 0.45 H new ATOM 144 N TYR A 18 -16.168 -1.429 2.113 1.00 0.47 N ATOM 145 CA TYR A 18 -17.199 -2.240 2.733 1.00 0.56 C ATOM 146 C TYR A 18 -16.647 -3.634 2.929 1.00 0.58 C ATOM 147 O TYR A 18 -15.676 -4.002 2.269 1.00 0.60 O ATOM 148 CB TYR A 18 -18.456 -2.298 1.859 1.00 0.66 C ATOM 149 CG TYR A 18 -19.022 -0.943 1.507 1.00 0.76 C ATOM 150 CD1 TYR A 18 -19.901 -0.289 2.361 1.00 1.23 C ATOM 151 CD2 TYR A 18 -18.683 -0.322 0.312 1.00 1.28 C ATOM 152 CE1 TYR A 18 -20.424 0.949 2.033 1.00 1.37 C ATOM 153 CE2 TYR A 18 -19.199 0.914 -0.020 1.00 1.41 C ATOM 154 CZ TYR A 18 -20.071 1.544 0.841 1.00 1.14 C ATOM 155 OH TYR A 18 -20.589 2.773 0.505 1.00 1.36 O ATOM 0 H TYR A 18 -15.823 -1.792 1.224 1.00 0.47 H new ATOM 0 HA TYR A 18 -17.480 -1.799 3.689 1.00 0.56 H new ATOM 0 HB2 TYR A 18 -18.222 -2.833 0.939 1.00 0.66 H new ATOM 0 HB3 TYR A 18 -19.221 -2.876 2.378 1.00 0.66 H new ATOM 0 HD1 TYR A 18 -20.180 -0.754 3.295 1.00 1.23 H new ATOM 0 HD2 TYR A 18 -18.004 -0.815 -0.369 1.00 1.28 H new ATOM 0 HE1 TYR A 18 -21.105 1.447 2.707 1.00 1.37 H new ATOM 0 HE2 TYR A 18 -18.921 1.386 -0.951 1.00 1.41 H new ATOM 0 HH TYR A 18 -20.237 3.049 -0.367 1.00 1.36 H new ATOM 165 N HIS A 19 -17.267 -4.411 3.812 1.00 0.68 N ATOM 166 CA HIS A 19 -16.826 -5.786 4.062 1.00 0.77 C ATOM 167 C HIS A 19 -16.886 -6.630 2.787 1.00 0.74 C ATOM 168 O HIS A 19 -16.388 -7.754 2.756 1.00 0.84 O ATOM 169 CB HIS A 19 -17.620 -6.441 5.204 1.00 0.96 C ATOM 170 CG HIS A 19 -19.110 -6.416 5.046 1.00 1.40 C ATOM 171 ND1 HIS A 19 -19.917 -5.536 5.731 1.00 2.25 N ATOM 172 CD2 HIS A 19 -19.939 -7.185 4.306 1.00 1.83 C ATOM 173 CE1 HIS A 19 -21.177 -5.764 5.421 1.00 2.69 C ATOM 174 NE2 HIS A 19 -21.221 -6.761 4.556 1.00 2.37 N ATOM 0 H HIS A 19 -18.072 -4.117 4.365 1.00 0.68 H new ATOM 0 HA HIS A 19 -15.784 -5.738 4.379 1.00 0.77 H new ATOM 0 HB2 HIS A 19 -17.299 -7.478 5.299 1.00 0.96 H new ATOM 0 HB3 HIS A 19 -17.362 -5.941 6.137 1.00 0.96 H new ATOM 0 HD2 HIS A 19 -19.647 -7.985 3.641 1.00 1.83 H new ATOM 0 HE1 HIS A 19 -22.030 -5.226 5.809 1.00 2.69 H new ATOM 0 HE2 HIS A 19 -22.067 -7.152 4.142 1.00 2.37 H new ATOM 183 N ALA A 20 -17.510 -6.081 1.747 1.00 0.68 N ATOM 184 CA ALA A 20 -17.459 -6.654 0.408 1.00 0.76 C ATOM 185 C ALA A 20 -16.015 -6.915 -0.011 1.00 0.67 C ATOM 186 O ALA A 20 -15.683 -8.000 -0.480 1.00 0.86 O ATOM 187 CB ALA A 20 -18.120 -5.706 -0.577 1.00 0.86 C ATOM 0 H ALA A 20 -18.064 -5.227 1.811 1.00 0.68 H new ATOM 0 HA ALA A 20 -17.993 -7.604 0.413 1.00 0.76 H new ATOM 0 HB1 ALA A 20 -18.081 -6.136 -1.578 1.00 0.86 H new ATOM 0 HB2 ALA A 20 -19.160 -5.549 -0.290 1.00 0.86 H new ATOM 0 HB3 ALA A 20 -17.594 -4.751 -0.572 1.00 0.86 H new ATOM 193 N GLU A 21 -15.160 -5.916 0.170 1.00 0.49 N ATOM 194 CA GLU A 21 -13.752 -6.061 -0.156 1.00 0.51 C ATOM 195 C GLU A 21 -12.887 -5.376 0.899 1.00 0.42 C ATOM 196 O GLU A 21 -11.926 -4.679 0.590 1.00 0.49 O ATOM 197 CB GLU A 21 -13.451 -5.522 -1.566 1.00 0.70 C ATOM 198 CG GLU A 21 -13.532 -4.010 -1.744 1.00 0.80 C ATOM 199 CD GLU A 21 -13.269 -3.615 -3.181 1.00 1.82 C ATOM 200 OE1 GLU A 21 -12.088 -3.590 -3.592 1.00 2.86 O ATOM 201 OE2 GLU A 21 -14.240 -3.345 -3.914 1.00 1.92 O ATOM 0 H GLU A 21 -15.418 -5.001 0.539 1.00 0.49 H new ATOM 0 HA GLU A 21 -13.507 -7.123 -0.155 1.00 0.51 H new ATOM 0 HB2 GLU A 21 -12.450 -5.846 -1.849 1.00 0.70 H new ATOM 0 HB3 GLU A 21 -14.146 -5.986 -2.265 1.00 0.70 H new ATOM 0 HG2 GLU A 21 -14.518 -3.658 -1.442 1.00 0.80 H new ATOM 0 HG3 GLU A 21 -12.806 -3.525 -1.092 1.00 0.80 H new ATOM 208 N GLU A 22 -13.237 -5.600 2.154 1.00 0.38 N ATOM 209 CA GLU A 22 -12.528 -4.984 3.263 1.00 0.35 C ATOM 210 C GLU A 22 -11.449 -5.905 3.802 1.00 0.37 C ATOM 211 O GLU A 22 -11.726 -7.033 4.220 1.00 0.49 O ATOM 212 CB GLU A 22 -13.500 -4.640 4.386 1.00 0.43 C ATOM 213 CG GLU A 22 -12.829 -4.051 5.613 1.00 0.47 C ATOM 214 CD GLU A 22 -13.815 -3.782 6.730 1.00 0.66 C ATOM 215 OE1 GLU A 22 -14.051 -4.691 7.552 1.00 1.12 O ATOM 216 OE2 GLU A 22 -14.357 -2.661 6.792 1.00 1.28 O ATOM 0 H GLU A 22 -14.010 -6.205 2.431 1.00 0.38 H new ATOM 0 HA GLU A 22 -12.059 -4.073 2.891 1.00 0.35 H new ATOM 0 HB2 GLU A 22 -14.239 -3.932 4.011 1.00 0.43 H new ATOM 0 HB3 GLU A 22 -14.041 -5.541 4.676 1.00 0.43 H new ATOM 0 HG2 GLU A 22 -12.059 -4.736 5.968 1.00 0.47 H new ATOM 0 HG3 GLU A 22 -12.329 -3.122 5.341 1.00 0.47 H new ATOM 223 N ILE A 23 -10.219 -5.429 3.777 1.00 0.33 N ATOM 224 CA ILE A 23 -9.126 -6.126 4.423 1.00 0.35 C ATOM 225 C ILE A 23 -8.513 -5.245 5.504 1.00 0.37 C ATOM 226 O ILE A 23 -8.058 -4.132 5.229 1.00 0.41 O ATOM 227 CB ILE A 23 -8.033 -6.553 3.414 1.00 0.38 C ATOM 228 CG1 ILE A 23 -8.574 -7.609 2.448 1.00 0.53 C ATOM 229 CG2 ILE A 23 -6.810 -7.094 4.150 1.00 0.78 C ATOM 230 CD1 ILE A 23 -7.747 -7.771 1.195 1.00 0.83 C ATOM 0 H ILE A 23 -9.952 -4.560 3.315 1.00 0.33 H new ATOM 0 HA ILE A 23 -9.535 -7.031 4.872 1.00 0.35 H new ATOM 0 HB ILE A 23 -7.738 -5.675 2.840 1.00 0.38 H new ATOM 0 HG12 ILE A 23 -8.626 -8.568 2.964 1.00 0.53 H new ATOM 0 HG13 ILE A 23 -9.593 -7.343 2.167 1.00 0.53 H new ATOM 0 HG21 ILE A 23 -6.051 -7.390 3.426 1.00 0.78 H new ATOM 0 HG22 ILE A 23 -6.407 -6.320 4.803 1.00 0.78 H new ATOM 0 HG23 ILE A 23 -7.098 -7.959 4.747 1.00 0.78 H new ATOM 0 HD11 ILE A 23 -8.194 -8.537 0.561 1.00 0.83 H new ATOM 0 HD12 ILE A 23 -7.716 -6.825 0.655 1.00 0.83 H new ATOM 0 HD13 ILE A 23 -6.733 -8.069 1.464 1.00 0.83 H new ATOM 242 N GLN A 24 -8.540 -5.731 6.736 1.00 0.42 N ATOM 243 CA GLN A 24 -7.908 -5.034 7.840 1.00 0.47 C ATOM 244 C GLN A 24 -6.427 -5.375 7.892 1.00 0.46 C ATOM 245 O GLN A 24 -6.039 -6.458 8.338 1.00 0.54 O ATOM 246 CB GLN A 24 -8.567 -5.408 9.170 1.00 0.60 C ATOM 247 CG GLN A 24 -10.025 -4.993 9.282 1.00 0.82 C ATOM 248 CD GLN A 24 -10.216 -3.489 9.206 1.00 1.11 C ATOM 249 OE1 GLN A 24 -10.156 -2.790 10.220 1.00 1.79 O ATOM 250 NE2 GLN A 24 -10.458 -2.982 8.010 1.00 1.59 N ATOM 0 H GLN A 24 -8.994 -6.607 6.994 1.00 0.42 H new ATOM 0 HA GLN A 24 -8.030 -3.963 7.680 1.00 0.47 H new ATOM 0 HB2 GLN A 24 -8.497 -6.487 9.307 1.00 0.60 H new ATOM 0 HB3 GLN A 24 -8.006 -4.947 9.983 1.00 0.60 H new ATOM 0 HG2 GLN A 24 -10.596 -5.468 8.484 1.00 0.82 H new ATOM 0 HG3 GLN A 24 -10.431 -5.359 10.225 1.00 0.82 H new ATOM 0 HE21 GLN A 24 -10.500 -3.594 7.195 1.00 1.59 H new ATOM 0 HE22 GLN A 24 -10.603 -1.978 7.901 1.00 1.59 H new ATOM 259 N CYS A 25 -5.600 -4.457 7.427 1.00 0.44 N ATOM 260 CA CYS A 25 -4.167 -4.650 7.472 1.00 0.48 C ATOM 261 C CYS A 25 -3.575 -3.800 8.587 1.00 0.50 C ATOM 262 O CYS A 25 -3.540 -2.569 8.483 1.00 0.57 O ATOM 263 CB CYS A 25 -3.531 -4.295 6.125 1.00 0.57 C ATOM 264 SG CYS A 25 -1.772 -4.693 6.015 1.00 0.92 S ATOM 0 H CYS A 25 -5.898 -3.573 7.015 1.00 0.44 H new ATOM 0 HA CYS A 25 -3.955 -5.700 7.674 1.00 0.48 H new ATOM 0 HB2 CYS A 25 -4.063 -4.823 5.333 1.00 0.57 H new ATOM 0 HB3 CYS A 25 -3.664 -3.229 5.942 1.00 0.57 H new ATOM 0 HG CYS A 25 -1.578 -5.540 5.048 1.00 0.92 H new ATOM 270 N ASN A 26 -3.172 -4.469 9.671 1.00 0.57 N ATOM 271 CA ASN A 26 -2.562 -3.826 10.841 1.00 0.68 C ATOM 272 C ASN A 26 -3.596 -3.037 11.650 1.00 0.76 C ATOM 273 O ASN A 26 -3.757 -3.264 12.849 1.00 1.38 O ATOM 274 CB ASN A 26 -1.385 -2.929 10.428 1.00 0.83 C ATOM 275 CG ASN A 26 -0.658 -2.319 11.611 1.00 1.26 C ATOM 276 OD1 ASN A 26 0.231 -2.936 12.198 1.00 2.06 O ATOM 277 ND2 ASN A 26 -1.015 -1.092 11.953 1.00 1.27 N ATOM 0 H ASN A 26 -3.260 -5.481 9.763 1.00 0.57 H new ATOM 0 HA ASN A 26 -2.174 -4.616 11.484 1.00 0.68 H new ATOM 0 HB2 ASN A 26 -0.680 -3.514 9.838 1.00 0.83 H new ATOM 0 HB3 ASN A 26 -1.753 -2.130 9.784 1.00 0.83 H new ATOM 0 HD21 ASN A 26 -0.548 -0.623 12.729 1.00 1.27 H new ATOM 0 HD22 ASN A 26 -1.757 -0.615 11.441 1.00 1.27 H new ATOM 284 N GLY A 27 -4.297 -2.119 10.993 1.00 0.68 N ATOM 285 CA GLY A 27 -5.340 -1.363 11.661 1.00 0.78 C ATOM 286 C GLY A 27 -6.083 -0.420 10.728 1.00 0.67 C ATOM 287 O GLY A 27 -6.723 0.528 11.180 1.00 0.97 O ATOM 0 H GLY A 27 -4.161 -1.885 10.010 1.00 0.68 H new ATOM 0 HA2 GLY A 27 -6.052 -2.056 12.110 1.00 0.78 H new ATOM 0 HA3 GLY A 27 -4.899 -0.787 12.474 1.00 0.78 H new ATOM 291 N ARG A 28 -6.010 -0.675 9.426 1.00 0.62 N ATOM 292 CA ARG A 28 -6.657 0.189 8.441 1.00 0.57 C ATOM 293 C ARG A 28 -7.511 -0.638 7.490 1.00 0.47 C ATOM 294 O ARG A 28 -7.234 -1.820 7.263 1.00 0.47 O ATOM 295 CB ARG A 28 -5.611 0.980 7.652 1.00 0.70 C ATOM 296 CG ARG A 28 -4.739 1.873 8.515 1.00 1.31 C ATOM 297 CD ARG A 28 -3.631 2.527 7.706 1.00 1.76 C ATOM 298 NE ARG A 28 -4.137 3.500 6.737 1.00 2.35 N ATOM 299 CZ ARG A 28 -3.359 4.171 5.883 1.00 3.10 C ATOM 300 NH1 ARG A 28 -2.057 3.917 5.823 1.00 3.50 N ATOM 301 NH2 ARG A 28 -3.888 5.090 5.085 1.00 3.92 N ATOM 0 H ARG A 28 -5.511 -1.470 9.027 1.00 0.62 H new ATOM 0 HA ARG A 28 -7.300 0.892 8.971 1.00 0.57 H new ATOM 0 HB2 ARG A 28 -4.974 0.281 7.109 1.00 0.70 H new ATOM 0 HB3 ARG A 28 -6.118 1.593 6.908 1.00 0.70 H new ATOM 0 HG2 ARG A 28 -5.354 2.644 8.979 1.00 1.31 H new ATOM 0 HG3 ARG A 28 -4.302 1.285 9.322 1.00 1.31 H new ATOM 0 HD2 ARG A 28 -2.936 3.023 8.384 1.00 1.76 H new ATOM 0 HD3 ARG A 28 -3.067 1.756 7.180 1.00 1.76 H new ATOM 0 HE ARG A 28 -5.141 3.676 6.712 1.00 2.35 H new ATOM 0 HH11 ARG A 28 -1.647 3.207 6.430 1.00 3.50 H new ATOM 0 HH12 ARG A 28 -1.467 4.432 5.170 1.00 3.50 H new ATOM 0 HH21 ARG A 28 -4.889 5.284 5.124 1.00 3.92 H new ATOM 0 HH22 ARG A 28 -3.294 5.602 4.433 1.00 3.92 H new ATOM 315 N SER A 29 -8.547 -0.019 6.942 1.00 0.47 N ATOM 316 CA SER A 29 -9.461 -0.700 6.041 1.00 0.42 C ATOM 317 C SER A 29 -9.043 -0.498 4.587 1.00 0.38 C ATOM 318 O SER A 29 -9.216 0.578 4.022 1.00 0.47 O ATOM 319 CB SER A 29 -10.887 -0.187 6.256 1.00 0.49 C ATOM 320 OG SER A 29 -11.291 -0.360 7.605 1.00 0.72 O ATOM 0 H SER A 29 -8.775 0.961 7.108 1.00 0.47 H new ATOM 0 HA SER A 29 -9.428 -1.767 6.260 1.00 0.42 H new ATOM 0 HB2 SER A 29 -10.942 0.868 5.989 1.00 0.49 H new ATOM 0 HB3 SER A 29 -11.572 -0.719 5.596 1.00 0.49 H new ATOM 0 HG SER A 29 -12.205 -0.024 7.719 1.00 0.72 H new ATOM 326 N PHE A 30 -8.480 -1.535 3.990 1.00 0.33 N ATOM 327 CA PHE A 30 -8.041 -1.470 2.603 1.00 0.34 C ATOM 328 C PHE A 30 -8.972 -2.283 1.715 1.00 0.33 C ATOM 329 O PHE A 30 -9.560 -3.268 2.163 1.00 0.39 O ATOM 330 CB PHE A 30 -6.612 -2.005 2.469 1.00 0.39 C ATOM 331 CG PHE A 30 -5.595 -1.222 3.248 1.00 0.42 C ATOM 332 CD1 PHE A 30 -5.093 -0.029 2.756 1.00 1.02 C ATOM 333 CD2 PHE A 30 -5.141 -1.677 4.473 1.00 1.16 C ATOM 334 CE1 PHE A 30 -4.161 0.694 3.471 1.00 1.04 C ATOM 335 CE2 PHE A 30 -4.209 -0.958 5.194 1.00 1.20 C ATOM 336 CZ PHE A 30 -3.709 0.223 4.688 1.00 0.54 C ATOM 0 H PHE A 30 -8.315 -2.434 4.443 1.00 0.33 H new ATOM 0 HA PHE A 30 -8.063 -0.427 2.287 1.00 0.34 H new ATOM 0 HB2 PHE A 30 -6.590 -3.043 2.802 1.00 0.39 H new ATOM 0 HB3 PHE A 30 -6.330 -2.002 1.416 1.00 0.39 H new ATOM 0 HD1 PHE A 30 -5.435 0.340 1.801 1.00 1.02 H new ATOM 0 HD2 PHE A 30 -5.521 -2.607 4.870 1.00 1.16 H new ATOM 0 HE1 PHE A 30 -3.785 1.628 3.079 1.00 1.04 H new ATOM 0 HE2 PHE A 30 -3.872 -1.320 6.154 1.00 1.20 H new ATOM 0 HZ PHE A 30 -2.966 0.778 5.242 1.00 0.54 H new ATOM 346 N HIS A 31 -9.123 -1.850 0.471 1.00 0.30 N ATOM 347 CA HIS A 31 -9.863 -2.623 -0.523 1.00 0.30 C ATOM 348 C HIS A 31 -9.112 -3.896 -0.866 1.00 0.32 C ATOM 349 O HIS A 31 -7.888 -3.946 -0.777 1.00 0.36 O ATOM 350 CB HIS A 31 -10.079 -1.822 -1.817 1.00 0.34 C ATOM 351 CG HIS A 31 -11.168 -0.806 -1.742 1.00 0.35 C ATOM 352 ND1 HIS A 31 -11.029 0.436 -2.315 1.00 0.37 N ATOM 353 CD2 HIS A 31 -12.385 -0.894 -1.153 1.00 0.52 C ATOM 354 CE1 HIS A 31 -12.165 1.074 -2.054 1.00 0.41 C ATOM 355 NE2 HIS A 31 -13.009 0.302 -1.358 1.00 0.53 N ATOM 0 H HIS A 31 -8.744 -0.969 0.124 1.00 0.30 H new ATOM 0 HA HIS A 31 -10.833 -2.861 -0.087 1.00 0.30 H new ATOM 0 HB2 HIS A 31 -9.148 -1.319 -2.078 1.00 0.34 H new ATOM 0 HB3 HIS A 31 -10.303 -2.517 -2.626 1.00 0.34 H new ATOM 0 HD2 HIS A 31 -12.784 -1.746 -0.623 1.00 0.52 H new ATOM 0 HE1 HIS A 31 -12.380 2.086 -2.364 1.00 0.41 H new ATOM 0 HE2 HIS A 31 -13.943 0.560 -1.040 1.00 0.53 H new ATOM 363 N LYS A 32 -9.850 -4.921 -1.257 1.00 0.37 N ATOM 364 CA LYS A 32 -9.252 -6.115 -1.824 1.00 0.45 C ATOM 365 C LYS A 32 -8.505 -5.729 -3.096 1.00 0.49 C ATOM 366 O LYS A 32 -7.443 -6.271 -3.410 1.00 0.59 O ATOM 367 CB LYS A 32 -10.337 -7.168 -2.106 1.00 0.59 C ATOM 368 CG LYS A 32 -9.842 -8.421 -2.820 1.00 0.88 C ATOM 369 CD LYS A 32 -9.875 -8.258 -4.332 1.00 1.14 C ATOM 370 CE LYS A 32 -9.293 -9.466 -5.039 1.00 1.79 C ATOM 371 NZ LYS A 32 -9.397 -9.347 -6.520 1.00 2.38 N ATOM 0 H LYS A 32 -10.868 -4.949 -1.191 1.00 0.37 H new ATOM 0 HA LYS A 32 -8.546 -6.555 -1.119 1.00 0.45 H new ATOM 0 HB2 LYS A 32 -10.793 -7.462 -1.160 1.00 0.59 H new ATOM 0 HB3 LYS A 32 -11.121 -6.709 -2.709 1.00 0.59 H new ATOM 0 HG2 LYS A 32 -8.824 -8.644 -2.500 1.00 0.88 H new ATOM 0 HG3 LYS A 32 -10.460 -9.272 -2.532 1.00 0.88 H new ATOM 0 HD2 LYS A 32 -10.903 -8.105 -4.659 1.00 1.14 H new ATOM 0 HD3 LYS A 32 -9.315 -7.366 -4.614 1.00 1.14 H new ATOM 0 HE2 LYS A 32 -8.247 -9.582 -4.757 1.00 1.79 H new ATOM 0 HE3 LYS A 32 -9.814 -10.365 -4.710 1.00 1.79 H new ATOM 0 HZ1 LYS A 32 -8.988 -10.193 -6.966 1.00 2.38 H new ATOM 0 HZ2 LYS A 32 -10.397 -9.262 -6.792 1.00 2.38 H new ATOM 0 HZ3 LYS A 32 -8.879 -8.503 -6.838 1.00 2.38 H new ATOM 385 N THR A 33 -9.065 -4.758 -3.804 1.00 0.49 N ATOM 386 CA THR A 33 -8.443 -4.211 -4.997 1.00 0.60 C ATOM 387 C THR A 33 -7.179 -3.428 -4.636 1.00 0.58 C ATOM 388 O THR A 33 -6.274 -3.271 -5.452 1.00 0.78 O ATOM 389 CB THR A 33 -9.428 -3.281 -5.731 1.00 0.69 C ATOM 390 OG1 THR A 33 -10.709 -3.923 -5.842 1.00 1.32 O ATOM 391 CG2 THR A 33 -8.913 -2.918 -7.117 1.00 1.25 C ATOM 0 H THR A 33 -9.960 -4.330 -3.567 1.00 0.49 H new ATOM 0 HA THR A 33 -8.172 -5.041 -5.650 1.00 0.60 H new ATOM 0 HB THR A 33 -9.526 -2.362 -5.153 1.00 0.69 H new ATOM 0 HG1 THR A 33 -11.217 -3.784 -5.016 1.00 1.32 H new ATOM 0 HG21 THR A 33 -9.629 -2.261 -7.611 1.00 1.25 H new ATOM 0 HG22 THR A 33 -7.954 -2.407 -7.027 1.00 1.25 H new ATOM 0 HG23 THR A 33 -8.786 -3.826 -7.707 1.00 1.25 H new ATOM 399 N CYS A 34 -7.114 -2.974 -3.393 1.00 0.46 N ATOM 400 CA CYS A 34 -6.032 -2.117 -2.939 1.00 0.49 C ATOM 401 C CYS A 34 -5.080 -2.854 -2.004 1.00 0.51 C ATOM 402 O CYS A 34 -4.217 -2.245 -1.373 1.00 0.63 O ATOM 403 CB CYS A 34 -6.627 -0.885 -2.259 1.00 0.45 C ATOM 404 SG CYS A 34 -7.660 0.095 -3.391 1.00 0.58 S ATOM 0 H CYS A 34 -7.806 -3.189 -2.675 1.00 0.46 H new ATOM 0 HA CYS A 34 -5.442 -1.808 -3.802 1.00 0.49 H new ATOM 0 HB2 CYS A 34 -7.225 -1.198 -1.403 1.00 0.45 H new ATOM 0 HB3 CYS A 34 -5.821 -0.261 -1.873 1.00 0.45 H new ATOM 409 N PHE A 35 -5.223 -4.169 -1.927 1.00 0.48 N ATOM 410 CA PHE A 35 -4.353 -4.960 -1.077 1.00 0.50 C ATOM 411 C PHE A 35 -3.092 -5.348 -1.835 1.00 0.56 C ATOM 412 O PHE A 35 -2.921 -6.494 -2.257 1.00 1.05 O ATOM 413 CB PHE A 35 -5.064 -6.203 -0.558 1.00 0.48 C ATOM 414 CG PHE A 35 -4.335 -6.859 0.579 1.00 0.45 C ATOM 415 CD1 PHE A 35 -4.300 -6.276 1.837 1.00 1.09 C ATOM 416 CD2 PHE A 35 -3.682 -8.062 0.384 1.00 0.91 C ATOM 417 CE1 PHE A 35 -3.625 -6.886 2.877 1.00 1.08 C ATOM 418 CE2 PHE A 35 -3.004 -8.674 1.417 1.00 0.93 C ATOM 419 CZ PHE A 35 -3.001 -8.055 2.699 1.00 0.43 C ATOM 0 H PHE A 35 -5.926 -4.704 -2.438 1.00 0.48 H new ATOM 0 HA PHE A 35 -4.078 -4.351 -0.216 1.00 0.50 H new ATOM 0 HB2 PHE A 35 -6.068 -5.932 -0.231 1.00 0.48 H new ATOM 0 HB3 PHE A 35 -5.176 -6.919 -1.373 1.00 0.48 H new ATOM 0 HD1 PHE A 35 -4.805 -5.336 2.005 1.00 1.09 H new ATOM 0 HD2 PHE A 35 -3.703 -8.528 -0.590 1.00 0.91 H new ATOM 0 HE1 PHE A 35 -3.601 -6.412 3.847 1.00 1.08 H new ATOM 0 HE2 PHE A 35 -2.484 -9.607 1.256 1.00 0.93 H new ATOM 0 HZ PHE A 35 -2.495 -8.529 3.527 1.00 0.43 H new ATOM 429 N HIS A 36 -2.227 -4.373 -2.028 1.00 0.44 N ATOM 430 CA HIS A 36 -0.943 -4.590 -2.665 1.00 0.42 C ATOM 431 C HIS A 36 -0.031 -3.414 -2.372 1.00 0.39 C ATOM 432 O HIS A 36 -0.455 -2.453 -1.732 1.00 0.52 O ATOM 433 CB HIS A 36 -1.081 -4.852 -4.175 1.00 0.60 C ATOM 434 CG HIS A 36 -1.784 -3.784 -4.951 1.00 0.57 C ATOM 435 ND1 HIS A 36 -3.088 -3.898 -5.366 1.00 0.83 N ATOM 436 CD2 HIS A 36 -1.343 -2.602 -5.429 1.00 0.88 C ATOM 437 CE1 HIS A 36 -3.418 -2.836 -6.069 1.00 1.11 C ATOM 438 NE2 HIS A 36 -2.377 -2.030 -6.124 1.00 1.15 N ATOM 0 H HIS A 36 -2.394 -3.407 -1.747 1.00 0.44 H new ATOM 0 HA HIS A 36 -0.496 -5.492 -2.248 1.00 0.42 H new ATOM 0 HB2 HIS A 36 -0.084 -4.986 -4.596 1.00 0.60 H new ATOM 0 HB3 HIS A 36 -1.616 -5.791 -4.316 1.00 0.60 H new ATOM 0 HD1 HIS A 36 -3.705 -4.684 -5.161 1.00 0.83 H new ATOM 0 HD2 HIS A 36 -0.357 -2.184 -5.290 1.00 0.88 H new ATOM 0 HE1 HIS A 36 -4.380 -2.655 -6.524 1.00 1.11 H new ATOM 447 N CYS A 37 1.207 -3.493 -2.830 1.00 0.34 N ATOM 448 CA CYS A 37 2.224 -2.527 -2.454 1.00 0.37 C ATOM 449 C CYS A 37 1.796 -1.117 -2.824 1.00 0.45 C ATOM 450 O CYS A 37 1.402 -0.851 -3.960 1.00 0.49 O ATOM 451 CB CYS A 37 3.547 -2.867 -3.132 1.00 0.37 C ATOM 452 SG CYS A 37 4.975 -1.959 -2.469 1.00 0.76 S ATOM 0 H CYS A 37 1.533 -4.221 -3.466 1.00 0.34 H new ATOM 0 HA CYS A 37 2.355 -2.573 -1.373 1.00 0.37 H new ATOM 0 HB2 CYS A 37 3.731 -3.937 -3.030 1.00 0.37 H new ATOM 0 HB3 CYS A 37 3.461 -2.659 -4.198 1.00 0.37 H new ATOM 457 N MET A 38 1.855 -0.229 -1.848 1.00 0.50 N ATOM 458 CA MET A 38 1.497 1.167 -2.059 1.00 0.59 C ATOM 459 C MET A 38 2.567 1.899 -2.858 1.00 0.62 C ATOM 460 O MET A 38 2.356 3.029 -3.300 1.00 0.75 O ATOM 461 CB MET A 38 1.282 1.864 -0.718 1.00 0.71 C ATOM 462 CG MET A 38 0.164 1.249 0.100 1.00 0.68 C ATOM 463 SD MET A 38 -1.432 1.338 -0.733 1.00 1.22 S ATOM 464 CE MET A 38 -2.399 0.247 0.306 1.00 0.92 C ATOM 0 H MET A 38 2.149 -0.449 -0.896 1.00 0.50 H new ATOM 0 HA MET A 38 0.570 1.191 -2.632 1.00 0.59 H new ATOM 0 HB2 MET A 38 2.207 1.826 -0.143 1.00 0.71 H new ATOM 0 HB3 MET A 38 1.059 2.916 -0.894 1.00 0.71 H new ATOM 0 HG2 MET A 38 0.403 0.206 0.310 1.00 0.68 H new ATOM 0 HG3 MET A 38 0.098 1.760 1.060 1.00 0.68 H new ATOM 0 HE1 MET A 38 -3.176 -0.230 -0.291 1.00 0.92 H new ATOM 0 HE2 MET A 38 -1.750 -0.517 0.734 1.00 0.92 H new ATOM 0 HE3 MET A 38 -2.860 0.823 1.109 1.00 0.92 H new ATOM 474 N ALA A 39 3.715 1.257 -3.038 1.00 0.58 N ATOM 475 CA ALA A 39 4.827 1.878 -3.744 1.00 0.68 C ATOM 476 C ALA A 39 4.930 1.373 -5.181 1.00 0.70 C ATOM 477 O ALA A 39 4.565 2.082 -6.122 1.00 0.91 O ATOM 478 CB ALA A 39 6.128 1.638 -2.997 1.00 0.69 C ATOM 0 H ALA A 39 3.899 0.310 -2.706 1.00 0.58 H new ATOM 0 HA ALA A 39 4.639 2.951 -3.785 1.00 0.68 H new ATOM 0 HB1 ALA A 39 6.950 2.108 -3.537 1.00 0.69 H new ATOM 0 HB2 ALA A 39 6.058 2.067 -1.997 1.00 0.69 H new ATOM 0 HB3 ALA A 39 6.311 0.566 -2.920 1.00 0.69 H new ATOM 484 N CYS A 40 5.412 0.147 -5.352 1.00 0.62 N ATOM 485 CA CYS A 40 5.642 -0.395 -6.687 1.00 0.68 C ATOM 486 C CYS A 40 4.369 -1.027 -7.242 1.00 0.75 C ATOM 487 O CYS A 40 4.290 -1.353 -8.428 1.00 1.38 O ATOM 488 CB CYS A 40 6.776 -1.424 -6.660 1.00 0.67 C ATOM 489 SG CYS A 40 6.392 -2.948 -5.739 1.00 0.71 S ATOM 0 H CYS A 40 5.650 -0.487 -4.589 1.00 0.62 H new ATOM 0 HA CYS A 40 5.931 0.427 -7.341 1.00 0.68 H new ATOM 0 HB2 CYS A 40 7.033 -1.689 -7.685 1.00 0.67 H new ATOM 0 HB3 CYS A 40 7.659 -0.961 -6.220 1.00 0.67 H new ATOM 494 N ARG A 41 3.385 -1.187 -6.357 1.00 0.60 N ATOM 495 CA ARG A 41 2.081 -1.762 -6.697 1.00 0.61 C ATOM 496 C ARG A 41 2.172 -3.268 -6.932 1.00 0.53 C ATOM 497 O ARG A 41 1.269 -3.868 -7.519 1.00 0.68 O ATOM 498 CB ARG A 41 1.446 -1.053 -7.900 1.00 0.78 C ATOM 499 CG ARG A 41 1.189 0.425 -7.658 1.00 1.14 C ATOM 500 CD ARG A 41 0.244 0.650 -6.490 1.00 1.17 C ATOM 501 NE ARG A 41 0.159 2.058 -6.115 1.00 1.62 N ATOM 502 CZ ARG A 41 -0.744 2.565 -5.278 1.00 1.99 C ATOM 503 NH1 ARG A 41 -1.692 1.797 -4.753 1.00 2.00 N ATOM 504 NH2 ARG A 41 -0.700 3.854 -4.978 1.00 2.78 N ATOM 0 H ARG A 41 3.470 -0.920 -5.376 1.00 0.60 H new ATOM 0 HA ARG A 41 1.429 -1.602 -5.838 1.00 0.61 H new ATOM 0 HB2 ARG A 41 2.099 -1.164 -8.765 1.00 0.78 H new ATOM 0 HB3 ARG A 41 0.504 -1.543 -8.147 1.00 0.78 H new ATOM 0 HG2 ARG A 41 2.135 0.931 -7.463 1.00 1.14 H new ATOM 0 HG3 ARG A 41 0.767 0.873 -8.558 1.00 1.14 H new ATOM 0 HD2 ARG A 41 -0.749 0.285 -6.752 1.00 1.17 H new ATOM 0 HD3 ARG A 41 0.582 0.067 -5.633 1.00 1.17 H new ATOM 0 HE ARG A 41 0.840 2.699 -6.523 1.00 1.62 H new ATOM 0 HH11 ARG A 41 -1.735 0.806 -4.990 1.00 2.00 H new ATOM 0 HH12 ARG A 41 -2.377 2.198 -4.113 1.00 2.00 H new ATOM 0 HH21 ARG A 41 0.021 4.448 -5.387 1.00 2.78 H new ATOM 0 HH22 ARG A 41 -1.387 4.252 -4.338 1.00 2.78 H new ATOM 518 N LYS A 42 3.259 -3.872 -6.455 1.00 0.43 N ATOM 519 CA LYS A 42 3.405 -5.324 -6.461 1.00 0.42 C ATOM 520 C LYS A 42 2.223 -5.960 -5.741 1.00 0.36 C ATOM 521 O LYS A 42 1.833 -5.504 -4.669 1.00 0.35 O ATOM 522 CB LYS A 42 4.709 -5.715 -5.756 1.00 0.46 C ATOM 523 CG LYS A 42 4.996 -7.208 -5.717 1.00 0.51 C ATOM 524 CD LYS A 42 5.344 -7.752 -7.095 1.00 1.00 C ATOM 525 CE LYS A 42 5.754 -9.214 -7.028 1.00 1.15 C ATOM 526 NZ LYS A 42 6.984 -9.417 -6.210 1.00 1.80 N ATOM 0 H LYS A 42 4.055 -3.374 -6.058 1.00 0.43 H new ATOM 0 HA LYS A 42 3.433 -5.679 -7.491 1.00 0.42 H new ATOM 0 HB2 LYS A 42 5.538 -5.214 -6.255 1.00 0.46 H new ATOM 0 HB3 LYS A 42 4.678 -5.339 -4.733 1.00 0.46 H new ATOM 0 HG2 LYS A 42 5.820 -7.402 -5.031 1.00 0.51 H new ATOM 0 HG3 LYS A 42 4.126 -7.736 -5.327 1.00 0.51 H new ATOM 0 HD2 LYS A 42 4.486 -7.644 -7.758 1.00 1.00 H new ATOM 0 HD3 LYS A 42 6.155 -7.165 -7.525 1.00 1.00 H new ATOM 0 HE2 LYS A 42 4.938 -9.799 -6.605 1.00 1.15 H new ATOM 0 HE3 LYS A 42 5.925 -9.588 -8.037 1.00 1.15 H new ATOM 0 HZ1 LYS A 42 7.390 -10.352 -6.419 1.00 1.80 H new ATOM 0 HZ2 LYS A 42 7.679 -8.679 -6.440 1.00 1.80 H new ATOM 0 HZ3 LYS A 42 6.742 -9.363 -5.200 1.00 1.80 H new ATOM 540 N ALA A 43 1.633 -6.979 -6.341 1.00 0.41 N ATOM 541 CA ALA A 43 0.528 -7.688 -5.709 1.00 0.42 C ATOM 542 C ALA A 43 1.024 -8.487 -4.499 1.00 0.39 C ATOM 543 O ALA A 43 1.908 -9.338 -4.624 1.00 0.54 O ATOM 544 CB ALA A 43 -0.158 -8.604 -6.709 1.00 0.53 C ATOM 0 H ALA A 43 1.897 -7.335 -7.260 1.00 0.41 H new ATOM 0 HA ALA A 43 -0.198 -6.954 -5.361 1.00 0.42 H new ATOM 0 HB1 ALA A 43 -0.981 -9.126 -6.220 1.00 0.53 H new ATOM 0 HB2 ALA A 43 -0.545 -8.012 -7.538 1.00 0.53 H new ATOM 0 HB3 ALA A 43 0.560 -9.332 -7.087 1.00 0.53 H new ATOM 550 N LEU A 44 0.452 -8.211 -3.335 1.00 0.35 N ATOM 551 CA LEU A 44 0.882 -8.855 -2.098 1.00 0.34 C ATOM 552 C LEU A 44 -0.010 -10.035 -1.742 1.00 0.41 C ATOM 553 O LEU A 44 -1.162 -10.116 -2.173 1.00 0.47 O ATOM 554 CB LEU A 44 0.885 -7.858 -0.930 1.00 0.31 C ATOM 555 CG LEU A 44 2.202 -7.109 -0.699 1.00 0.25 C ATOM 556 CD1 LEU A 44 3.343 -8.086 -0.483 1.00 0.28 C ATOM 557 CD2 LEU A 44 2.518 -6.194 -1.855 1.00 0.27 C ATOM 0 H LEU A 44 -0.312 -7.545 -3.220 1.00 0.35 H new ATOM 0 HA LEU A 44 1.896 -9.218 -2.267 1.00 0.34 H new ATOM 0 HB2 LEU A 44 0.096 -7.125 -1.100 1.00 0.31 H new ATOM 0 HB3 LEU A 44 0.629 -8.395 -0.017 1.00 0.31 H new ATOM 0 HG LEU A 44 2.084 -6.501 0.198 1.00 0.25 H new ATOM 0 HD11 LEU A 44 4.269 -7.534 -0.321 1.00 0.28 H new ATOM 0 HD12 LEU A 44 3.132 -8.705 0.389 1.00 0.28 H new ATOM 0 HD13 LEU A 44 3.449 -8.722 -1.362 1.00 0.28 H new ATOM 0 HD21 LEU A 44 3.458 -5.676 -1.663 1.00 0.27 H new ATOM 0 HD22 LEU A 44 2.607 -6.781 -2.769 1.00 0.27 H new ATOM 0 HD23 LEU A 44 1.718 -5.463 -1.970 1.00 0.27 H new ATOM 569 N ASP A 45 0.545 -10.952 -0.963 1.00 0.47 N ATOM 570 CA ASP A 45 -0.216 -12.053 -0.399 1.00 0.57 C ATOM 571 C ASP A 45 -0.350 -11.831 1.096 1.00 0.55 C ATOM 572 O ASP A 45 0.281 -10.923 1.632 1.00 0.54 O ATOM 573 CB ASP A 45 0.463 -13.404 -0.651 1.00 0.71 C ATOM 574 CG ASP A 45 0.563 -13.762 -2.120 1.00 1.35 C ATOM 575 OD1 ASP A 45 1.554 -13.366 -2.767 1.00 2.17 O ATOM 576 OD2 ASP A 45 -0.369 -14.410 -2.642 1.00 1.65 O ATOM 0 H ASP A 45 1.532 -10.953 -0.706 1.00 0.47 H new ATOM 0 HA ASP A 45 -1.194 -12.079 -0.880 1.00 0.57 H new ATOM 0 HB2 ASP A 45 1.464 -13.385 -0.220 1.00 0.71 H new ATOM 0 HB3 ASP A 45 -0.093 -14.184 -0.131 1.00 0.71 H new ATOM 581 N SER A 46 -1.132 -12.655 1.771 1.00 0.66 N ATOM 582 CA SER A 46 -1.359 -12.490 3.203 1.00 0.71 C ATOM 583 C SER A 46 -0.044 -12.528 3.993 1.00 0.65 C ATOM 584 O SER A 46 0.105 -11.840 5.005 1.00 0.73 O ATOM 585 CB SER A 46 -2.302 -13.580 3.707 1.00 0.90 C ATOM 586 OG SER A 46 -3.493 -13.608 2.938 1.00 1.58 O ATOM 0 H SER A 46 -1.622 -13.446 1.354 1.00 0.66 H new ATOM 0 HA SER A 46 -1.813 -11.511 3.360 1.00 0.71 H new ATOM 0 HB2 SER A 46 -1.806 -14.549 3.654 1.00 0.90 H new ATOM 0 HB3 SER A 46 -2.544 -13.402 4.755 1.00 0.90 H new ATOM 0 HG SER A 46 -4.083 -14.314 3.275 1.00 1.58 H new ATOM 592 N THR A 47 0.912 -13.311 3.513 1.00 0.63 N ATOM 593 CA THR A 47 2.164 -13.518 4.228 1.00 0.71 C ATOM 594 C THR A 47 3.267 -12.547 3.800 1.00 0.63 C ATOM 595 O THR A 47 4.150 -12.218 4.592 1.00 0.85 O ATOM 596 CB THR A 47 2.659 -14.956 4.022 1.00 0.89 C ATOM 597 OG1 THR A 47 2.432 -15.352 2.662 1.00 1.60 O ATOM 598 CG2 THR A 47 1.949 -15.916 4.968 1.00 1.71 C ATOM 0 H THR A 47 0.844 -13.815 2.629 1.00 0.63 H new ATOM 0 HA THR A 47 1.950 -13.331 5.280 1.00 0.71 H new ATOM 0 HB THR A 47 3.727 -14.991 4.239 1.00 0.89 H new ATOM 0 HG1 THR A 47 2.750 -16.270 2.531 1.00 1.60 H new ATOM 0 HG21 THR A 47 2.317 -16.929 4.803 1.00 1.71 H new ATOM 0 HG22 THR A 47 2.145 -15.622 5.999 1.00 1.71 H new ATOM 0 HG23 THR A 47 0.876 -15.885 4.780 1.00 1.71 H new ATOM 606 N THR A 48 3.218 -12.078 2.560 1.00 0.46 N ATOM 607 CA THR A 48 4.328 -11.313 2.007 1.00 0.43 C ATOM 608 C THR A 48 4.215 -9.816 2.293 1.00 0.33 C ATOM 609 O THR A 48 5.214 -9.100 2.240 1.00 0.36 O ATOM 610 CB THR A 48 4.461 -11.548 0.491 1.00 0.50 C ATOM 611 OG1 THR A 48 3.181 -11.429 -0.142 1.00 0.51 O ATOM 612 CG2 THR A 48 5.043 -12.922 0.210 1.00 0.66 C ATOM 0 H THR A 48 2.432 -12.211 1.924 1.00 0.46 H new ATOM 0 HA THR A 48 5.226 -11.675 2.508 1.00 0.43 H new ATOM 0 HB THR A 48 5.135 -10.792 0.087 1.00 0.50 H new ATOM 0 HG1 THR A 48 3.302 -11.165 -1.078 1.00 0.51 H new ATOM 0 HG21 THR A 48 5.129 -13.068 -0.867 1.00 0.66 H new ATOM 0 HG22 THR A 48 6.030 -12.999 0.666 1.00 0.66 H new ATOM 0 HG23 THR A 48 4.389 -13.687 0.629 1.00 0.66 H new ATOM 620 N VAL A 49 3.010 -9.346 2.599 1.00 0.33 N ATOM 621 CA VAL A 49 2.802 -7.930 2.889 1.00 0.30 C ATOM 622 C VAL A 49 3.506 -7.523 4.174 1.00 0.30 C ATOM 623 O VAL A 49 3.354 -8.166 5.217 1.00 0.36 O ATOM 624 CB VAL A 49 1.301 -7.565 2.974 1.00 0.35 C ATOM 625 CG1 VAL A 49 0.522 -8.622 3.749 1.00 0.46 C ATOM 626 CG2 VAL A 49 1.111 -6.201 3.618 1.00 0.51 C ATOM 0 H VAL A 49 2.168 -9.919 2.653 1.00 0.33 H new ATOM 0 HA VAL A 49 3.235 -7.376 2.056 1.00 0.30 H new ATOM 0 HB VAL A 49 0.913 -7.528 1.956 1.00 0.35 H new ATOM 0 HG11 VAL A 49 -0.530 -8.339 3.793 1.00 0.46 H new ATOM 0 HG12 VAL A 49 0.618 -9.585 3.248 1.00 0.46 H new ATOM 0 HG13 VAL A 49 0.920 -8.698 4.761 1.00 0.46 H new ATOM 0 HG21 VAL A 49 0.048 -5.967 3.667 1.00 0.51 H new ATOM 0 HG22 VAL A 49 1.526 -6.213 4.626 1.00 0.51 H new ATOM 0 HG23 VAL A 49 1.623 -5.444 3.024 1.00 0.51 H new ATOM 636 N ALA A 50 4.298 -6.467 4.084 1.00 0.29 N ATOM 637 CA ALA A 50 4.963 -5.912 5.243 1.00 0.34 C ATOM 638 C ALA A 50 4.307 -4.595 5.632 1.00 0.34 C ATOM 639 O ALA A 50 4.450 -3.590 4.936 1.00 0.36 O ATOM 640 CB ALA A 50 6.441 -5.705 4.954 1.00 0.38 C ATOM 0 H ALA A 50 4.495 -5.977 3.212 1.00 0.29 H new ATOM 0 HA ALA A 50 4.871 -6.611 6.075 1.00 0.34 H new ATOM 0 HB1 ALA A 50 6.929 -5.287 5.835 1.00 0.38 H new ATOM 0 HB2 ALA A 50 6.900 -6.661 4.704 1.00 0.38 H new ATOM 0 HB3 ALA A 50 6.555 -5.018 4.116 1.00 0.38 H new ATOM 646 N ALA A 51 3.573 -4.611 6.732 1.00 0.39 N ATOM 647 CA ALA A 51 2.900 -3.422 7.217 1.00 0.42 C ATOM 648 C ALA A 51 3.602 -2.882 8.455 1.00 0.48 C ATOM 649 O ALA A 51 3.500 -3.454 9.541 1.00 0.68 O ATOM 650 CB ALA A 51 1.439 -3.722 7.513 1.00 0.54 C ATOM 0 H ALA A 51 3.429 -5.441 7.308 1.00 0.39 H new ATOM 0 HA ALA A 51 2.941 -2.658 6.441 1.00 0.42 H new ATOM 0 HB1 ALA A 51 0.948 -2.819 7.876 1.00 0.54 H new ATOM 0 HB2 ALA A 51 0.946 -4.062 6.602 1.00 0.54 H new ATOM 0 HB3 ALA A 51 1.374 -4.501 8.273 1.00 0.54 H new ATOM 656 N HIS A 52 4.324 -1.787 8.284 1.00 0.56 N ATOM 657 CA HIS A 52 5.049 -1.178 9.386 1.00 0.64 C ATOM 658 C HIS A 52 4.348 0.105 9.812 1.00 0.68 C ATOM 659 O HIS A 52 4.092 0.982 8.982 1.00 0.71 O ATOM 660 CB HIS A 52 6.502 -0.898 8.987 1.00 0.74 C ATOM 661 CG HIS A 52 7.377 -0.482 10.134 1.00 0.93 C ATOM 662 ND1 HIS A 52 7.923 -1.375 11.026 1.00 1.45 N ATOM 663 CD2 HIS A 52 7.795 0.742 10.529 1.00 1.28 C ATOM 664 CE1 HIS A 52 8.637 -0.721 11.922 1.00 1.49 C ATOM 665 NE2 HIS A 52 8.578 0.569 11.645 1.00 1.32 N ATOM 0 H HIS A 52 4.424 -1.302 7.392 1.00 0.56 H new ATOM 0 HA HIS A 52 5.062 -1.869 10.229 1.00 0.64 H new ATOM 0 HB2 HIS A 52 6.922 -1.793 8.528 1.00 0.74 H new ATOM 0 HB3 HIS A 52 6.516 -0.115 8.229 1.00 0.74 H new ATOM 0 HD2 HIS A 52 7.557 1.683 10.055 1.00 1.28 H new ATOM 0 HE1 HIS A 52 9.179 -1.166 12.744 1.00 1.49 H new ATOM 0 HE2 HIS A 52 9.037 1.312 12.171 1.00 1.32 H new ATOM 674 N GLU A 53 4.034 0.183 11.103 1.00 0.82 N ATOM 675 CA GLU A 53 3.321 1.315 11.705 1.00 0.97 C ATOM 676 C GLU A 53 1.880 1.394 11.197 1.00 0.94 C ATOM 677 O GLU A 53 0.937 1.098 11.935 1.00 1.26 O ATOM 678 CB GLU A 53 4.045 2.647 11.456 1.00 1.10 C ATOM 679 CG GLU A 53 5.511 2.647 11.873 1.00 1.47 C ATOM 680 CD GLU A 53 5.732 2.201 13.305 1.00 1.74 C ATOM 681 OE1 GLU A 53 5.875 0.987 13.539 1.00 2.26 O ATOM 682 OE2 GLU A 53 5.740 3.065 14.205 1.00 2.36 O ATOM 0 H GLU A 53 4.270 -0.548 11.774 1.00 0.82 H new ATOM 0 HA GLU A 53 3.303 1.140 12.781 1.00 0.97 H new ATOM 0 HB2 GLU A 53 3.980 2.890 10.396 1.00 1.10 H new ATOM 0 HB3 GLU A 53 3.525 3.437 11.997 1.00 1.10 H new ATOM 0 HG2 GLU A 53 6.070 1.991 11.206 1.00 1.47 H new ATOM 0 HG3 GLU A 53 5.917 3.651 11.747 1.00 1.47 H new ATOM 689 N SER A 54 1.708 1.790 9.941 1.00 0.83 N ATOM 690 CA SER A 54 0.381 1.921 9.356 1.00 0.94 C ATOM 691 C SER A 54 0.404 1.717 7.841 1.00 0.85 C ATOM 692 O SER A 54 -0.641 1.758 7.187 1.00 1.06 O ATOM 693 CB SER A 54 -0.192 3.303 9.680 1.00 1.17 C ATOM 694 OG SER A 54 0.677 4.330 9.226 1.00 1.85 O ATOM 0 H SER A 54 2.473 2.026 9.308 1.00 0.83 H new ATOM 0 HA SER A 54 -0.250 1.144 9.788 1.00 0.94 H new ATOM 0 HB2 SER A 54 -1.170 3.415 9.212 1.00 1.17 H new ATOM 0 HB3 SER A 54 -0.341 3.396 10.756 1.00 1.17 H new ATOM 0 HG SER A 54 0.585 4.431 8.256 1.00 1.85 H new ATOM 700 N GLU A 55 1.588 1.498 7.280 1.00 0.70 N ATOM 701 CA GLU A 55 1.732 1.432 5.830 1.00 0.72 C ATOM 702 C GLU A 55 2.062 0.016 5.381 1.00 0.62 C ATOM 703 O GLU A 55 2.851 -0.676 6.019 1.00 0.87 O ATOM 704 CB GLU A 55 2.816 2.398 5.344 1.00 0.88 C ATOM 705 CG GLU A 55 2.622 3.832 5.814 1.00 1.09 C ATOM 706 CD GLU A 55 1.208 4.345 5.600 1.00 1.79 C ATOM 707 OE1 GLU A 55 0.712 4.298 4.452 1.00 2.50 O ATOM 708 OE2 GLU A 55 0.582 4.778 6.590 1.00 2.34 O ATOM 0 H GLU A 55 2.455 1.364 7.801 1.00 0.70 H new ATOM 0 HA GLU A 55 0.779 1.725 5.390 1.00 0.72 H new ATOM 0 HB2 GLU A 55 3.787 2.042 5.688 1.00 0.88 H new ATOM 0 HB3 GLU A 55 2.839 2.384 4.254 1.00 0.88 H new ATOM 0 HG2 GLU A 55 2.869 3.897 6.874 1.00 1.09 H new ATOM 0 HG3 GLU A 55 3.321 4.479 5.284 1.00 1.09 H new ATOM 715 N ILE A 56 1.457 -0.397 4.273 1.00 0.51 N ATOM 716 CA ILE A 56 1.648 -1.742 3.730 1.00 0.40 C ATOM 717 C ILE A 56 2.450 -1.695 2.429 1.00 0.36 C ATOM 718 O ILE A 56 2.133 -0.930 1.513 1.00 0.42 O ATOM 719 CB ILE A 56 0.285 -2.466 3.498 1.00 0.44 C ATOM 720 CG1 ILE A 56 0.285 -3.272 2.189 1.00 0.42 C ATOM 721 CG2 ILE A 56 -0.865 -1.471 3.509 1.00 0.59 C ATOM 722 CD1 ILE A 56 -1.034 -3.964 1.893 1.00 0.51 C ATOM 0 H ILE A 56 0.823 0.186 3.726 1.00 0.51 H new ATOM 0 HA ILE A 56 2.211 -2.313 4.468 1.00 0.40 H new ATOM 0 HB ILE A 56 0.147 -3.168 4.320 1.00 0.44 H new ATOM 0 HG12 ILE A 56 0.527 -2.604 1.362 1.00 0.42 H new ATOM 0 HG13 ILE A 56 1.075 -4.022 2.235 1.00 0.42 H new ATOM 0 HG21 ILE A 56 -1.804 -1.999 3.345 1.00 0.59 H new ATOM 0 HG22 ILE A 56 -0.897 -0.963 4.473 1.00 0.59 H new ATOM 0 HG23 ILE A 56 -0.719 -0.737 2.717 1.00 0.59 H new ATOM 0 HD11 ILE A 56 -0.955 -4.512 0.954 1.00 0.51 H new ATOM 0 HD12 ILE A 56 -1.269 -4.659 2.699 1.00 0.51 H new ATOM 0 HD13 ILE A 56 -1.826 -3.219 1.813 1.00 0.51 H new ATOM 734 N TYR A 57 3.504 -2.498 2.364 1.00 0.30 N ATOM 735 CA TYR A 57 4.310 -2.600 1.153 1.00 0.31 C ATOM 736 C TYR A 57 4.719 -4.038 0.903 1.00 0.25 C ATOM 737 O TYR A 57 4.450 -4.925 1.717 1.00 0.25 O ATOM 738 CB TYR A 57 5.588 -1.753 1.238 1.00 0.39 C ATOM 739 CG TYR A 57 5.379 -0.288 1.542 1.00 0.42 C ATOM 740 CD1 TYR A 57 5.030 0.599 0.534 1.00 1.12 C ATOM 741 CD2 TYR A 57 5.507 0.202 2.832 1.00 1.06 C ATOM 742 CE1 TYR A 57 4.818 1.934 0.801 1.00 1.17 C ATOM 743 CE2 TYR A 57 5.301 1.542 3.110 1.00 1.11 C ATOM 744 CZ TYR A 57 5.031 2.411 2.112 1.00 0.63 C ATOM 745 OH TYR A 57 4.732 3.739 2.361 1.00 0.76 O ATOM 0 H TYR A 57 3.821 -3.087 3.134 1.00 0.30 H new ATOM 0 HA TYR A 57 3.689 -2.230 0.338 1.00 0.31 H new ATOM 0 HB2 TYR A 57 6.233 -2.177 2.007 1.00 0.39 H new ATOM 0 HB3 TYR A 57 6.122 -1.837 0.292 1.00 0.39 H new ATOM 0 HD1 TYR A 57 4.923 0.237 -0.478 1.00 1.12 H new ATOM 0 HD2 TYR A 57 5.772 -0.472 3.633 1.00 1.06 H new ATOM 0 HE1 TYR A 57 4.494 2.605 0.019 1.00 1.17 H new ATOM 0 HE2 TYR A 57 5.356 1.894 4.129 1.00 1.11 H new ATOM 0 HH TYR A 57 4.754 3.904 3.327 1.00 0.76 H new ATOM 755 N CYS A 58 5.364 -4.256 -0.232 1.00 0.26 N ATOM 756 CA CYS A 58 5.963 -5.539 -0.533 1.00 0.27 C ATOM 757 C CYS A 58 7.270 -5.679 0.247 1.00 0.28 C ATOM 758 O CYS A 58 7.692 -4.750 0.941 1.00 0.35 O ATOM 759 CB CYS A 58 6.231 -5.651 -2.037 1.00 0.46 C ATOM 760 SG CYS A 58 7.615 -4.617 -2.620 1.00 0.91 S ATOM 0 H CYS A 58 5.484 -3.554 -0.962 1.00 0.26 H new ATOM 0 HA CYS A 58 5.281 -6.338 -0.241 1.00 0.27 H new ATOM 0 HB2 CYS A 58 6.440 -6.692 -2.282 1.00 0.46 H new ATOM 0 HB3 CYS A 58 5.328 -5.371 -2.579 1.00 0.46 H new ATOM 765 N LYS A 59 7.926 -6.820 0.122 1.00 0.34 N ATOM 766 CA LYS A 59 9.202 -7.025 0.792 1.00 0.41 C ATOM 767 C LYS A 59 10.334 -6.358 0.020 1.00 0.41 C ATOM 768 O LYS A 59 11.453 -6.234 0.525 1.00 0.48 O ATOM 769 CB LYS A 59 9.499 -8.514 0.965 1.00 0.55 C ATOM 770 CG LYS A 59 8.581 -9.211 1.952 1.00 0.64 C ATOM 771 CD LYS A 59 8.999 -10.655 2.165 1.00 0.87 C ATOM 772 CE LYS A 59 8.167 -11.327 3.242 1.00 1.30 C ATOM 773 NZ LYS A 59 8.656 -12.701 3.537 1.00 1.96 N ATOM 0 H LYS A 59 7.601 -7.613 -0.431 1.00 0.34 H new ATOM 0 HA LYS A 59 9.132 -6.567 1.779 1.00 0.41 H new ATOM 0 HB2 LYS A 59 9.416 -9.006 -0.004 1.00 0.55 H new ATOM 0 HB3 LYS A 59 10.531 -8.633 1.296 1.00 0.55 H new ATOM 0 HG2 LYS A 59 8.597 -8.681 2.904 1.00 0.64 H new ATOM 0 HG3 LYS A 59 7.555 -9.177 1.585 1.00 0.64 H new ATOM 0 HD2 LYS A 59 8.897 -11.205 1.230 1.00 0.87 H new ATOM 0 HD3 LYS A 59 10.052 -10.692 2.443 1.00 0.87 H new ATOM 0 HE2 LYS A 59 8.196 -10.727 4.152 1.00 1.30 H new ATOM 0 HE3 LYS A 59 7.126 -11.372 2.923 1.00 1.30 H new ATOM 0 HZ1 LYS A 59 8.064 -13.129 4.277 1.00 1.96 H new ATOM 0 HZ2 LYS A 59 8.605 -13.280 2.675 1.00 1.96 H new ATOM 0 HZ3 LYS A 59 9.642 -12.656 3.866 1.00 1.96 H new ATOM 787 N VAL A 60 10.043 -5.925 -1.200 1.00 0.44 N ATOM 788 CA VAL A 60 11.047 -5.294 -2.047 1.00 0.52 C ATOM 789 C VAL A 60 11.248 -3.840 -1.639 1.00 0.48 C ATOM 790 O VAL A 60 12.372 -3.411 -1.362 1.00 0.52 O ATOM 791 CB VAL A 60 10.664 -5.356 -3.541 1.00 0.62 C ATOM 792 CG1 VAL A 60 11.774 -4.789 -4.407 1.00 0.85 C ATOM 793 CG2 VAL A 60 10.339 -6.783 -3.957 1.00 0.78 C ATOM 0 H VAL A 60 9.119 -5.999 -1.625 1.00 0.44 H new ATOM 0 HA VAL A 60 11.975 -5.849 -1.910 1.00 0.52 H new ATOM 0 HB VAL A 60 9.772 -4.746 -3.685 1.00 0.62 H new ATOM 0 HG11 VAL A 60 11.481 -4.843 -5.456 1.00 0.85 H new ATOM 0 HG12 VAL A 60 11.953 -3.749 -4.134 1.00 0.85 H new ATOM 0 HG13 VAL A 60 12.686 -5.367 -4.254 1.00 0.85 H new ATOM 0 HG21 VAL A 60 10.072 -6.802 -5.014 1.00 0.78 H new ATOM 0 HG22 VAL A 60 11.210 -7.418 -3.791 1.00 0.78 H new ATOM 0 HG23 VAL A 60 9.502 -7.153 -3.365 1.00 0.78 H new ATOM 803 N CYS A 61 10.154 -3.090 -1.578 1.00 0.44 N ATOM 804 CA CYS A 61 10.217 -1.687 -1.191 1.00 0.46 C ATOM 805 C CYS A 61 10.534 -1.556 0.292 1.00 0.43 C ATOM 806 O CYS A 61 11.211 -0.616 0.714 1.00 0.49 O ATOM 807 CB CYS A 61 8.908 -0.980 -1.527 1.00 0.49 C ATOM 808 SG CYS A 61 8.463 -1.075 -3.289 1.00 0.64 S ATOM 0 H CYS A 61 9.216 -3.429 -1.791 1.00 0.44 H new ATOM 0 HA CYS A 61 11.018 -1.209 -1.755 1.00 0.46 H new ATOM 0 HB2 CYS A 61 8.105 -1.418 -0.934 1.00 0.49 H new ATOM 0 HB3 CYS A 61 8.985 0.068 -1.236 1.00 0.49 H new ATOM 813 N TYR A 62 10.056 -2.510 1.079 1.00 0.38 N ATOM 814 CA TYR A 62 10.366 -2.542 2.500 1.00 0.42 C ATOM 815 C TYR A 62 11.864 -2.758 2.688 1.00 0.48 C ATOM 816 O TYR A 62 12.509 -2.074 3.485 1.00 0.55 O ATOM 817 CB TYR A 62 9.574 -3.653 3.191 1.00 0.46 C ATOM 818 CG TYR A 62 9.528 -3.534 4.698 1.00 0.54 C ATOM 819 CD1 TYR A 62 10.533 -4.087 5.481 1.00 0.65 C ATOM 820 CD2 TYR A 62 8.490 -2.864 5.338 1.00 0.60 C ATOM 821 CE1 TYR A 62 10.504 -3.977 6.857 1.00 0.77 C ATOM 822 CE2 TYR A 62 8.457 -2.754 6.715 1.00 0.73 C ATOM 823 CZ TYR A 62 9.420 -3.321 7.468 1.00 0.80 C ATOM 824 OH TYR A 62 9.443 -3.197 8.839 1.00 0.94 O ATOM 0 H TYR A 62 9.454 -3.269 0.758 1.00 0.38 H new ATOM 0 HA TYR A 62 10.084 -1.591 2.952 1.00 0.42 H new ATOM 0 HB2 TYR A 62 8.554 -3.651 2.806 1.00 0.46 H new ATOM 0 HB3 TYR A 62 10.012 -4.615 2.927 1.00 0.46 H new ATOM 0 HD1 TYR A 62 11.349 -4.611 5.006 1.00 0.65 H new ATOM 0 HD2 TYR A 62 7.699 -2.423 4.750 1.00 0.60 H new ATOM 0 HE1 TYR A 62 11.303 -4.389 7.456 1.00 0.77 H new ATOM 0 HE2 TYR A 62 7.654 -2.210 7.191 1.00 0.73 H new ATOM 0 HH TYR A 62 8.864 -2.454 9.110 1.00 0.94 H new ATOM 834 N GLY A 63 12.415 -3.690 1.923 1.00 0.51 N ATOM 835 CA GLY A 63 13.834 -3.964 1.988 1.00 0.62 C ATOM 836 C GLY A 63 14.665 -2.867 1.346 1.00 0.64 C ATOM 837 O GLY A 63 15.880 -2.825 1.507 1.00 0.80 O ATOM 0 H GLY A 63 11.900 -4.264 1.255 1.00 0.51 H new ATOM 0 HA2 GLY A 63 14.132 -4.079 3.030 1.00 0.62 H new ATOM 0 HA3 GLY A 63 14.042 -4.912 1.491 1.00 0.62 H new ATOM 841 N ARG A 64 14.010 -1.985 0.602 1.00 0.60 N ATOM 842 CA ARG A 64 14.688 -0.848 -0.004 1.00 0.68 C ATOM 843 C ARG A 64 14.756 0.317 0.980 1.00 0.71 C ATOM 844 O ARG A 64 15.832 0.835 1.271 1.00 0.84 O ATOM 845 CB ARG A 64 13.969 -0.387 -1.276 1.00 0.73 C ATOM 846 CG ARG A 64 14.707 0.729 -2.001 1.00 1.17 C ATOM 847 CD ARG A 64 13.791 1.539 -2.904 1.00 1.29 C ATOM 848 NE ARG A 64 13.195 0.744 -3.976 1.00 1.76 N ATOM 849 CZ ARG A 64 13.226 1.096 -5.262 1.00 2.22 C ATOM 850 NH1 ARG A 64 13.926 2.155 -5.649 1.00 2.24 N ATOM 851 NH2 ARG A 64 12.574 0.368 -6.158 1.00 3.11 N ATOM 0 H ARG A 64 13.011 -2.036 0.404 1.00 0.60 H new ATOM 0 HA ARG A 64 15.696 -1.169 -0.265 1.00 0.68 H new ATOM 0 HB2 ARG A 64 13.852 -1.236 -1.949 1.00 0.73 H new ATOM 0 HB3 ARG A 64 12.967 -0.045 -1.017 1.00 0.73 H new ATOM 0 HG2 ARG A 64 15.169 1.391 -1.269 1.00 1.17 H new ATOM 0 HG3 ARG A 64 15.513 0.301 -2.596 1.00 1.17 H new ATOM 0 HD2 ARG A 64 12.997 1.982 -2.303 1.00 1.29 H new ATOM 0 HD3 ARG A 64 14.356 2.362 -3.341 1.00 1.29 H new ATOM 0 HE ARG A 64 12.729 -0.129 -3.727 1.00 1.76 H new ATOM 0 HH11 ARG A 64 14.443 2.703 -4.962 1.00 2.24 H new ATOM 0 HH12 ARG A 64 13.947 2.421 -6.634 1.00 2.24 H new ATOM 0 HH21 ARG A 64 12.052 -0.457 -5.862 1.00 3.11 H new ATOM 0 HH22 ARG A 64 12.594 0.633 -7.143 1.00 3.11 H new ATOM 865 N ARG A 65 13.599 0.713 1.497 1.00 0.67 N ATOM 866 CA ARG A 65 13.498 1.898 2.343 1.00 0.77 C ATOM 867 C ARG A 65 14.105 1.651 3.724 1.00 0.83 C ATOM 868 O ARG A 65 14.628 2.570 4.355 1.00 0.97 O ATOM 869 CB ARG A 65 12.029 2.322 2.482 1.00 0.84 C ATOM 870 CG ARG A 65 11.842 3.642 3.216 1.00 1.33 C ATOM 871 CD ARG A 65 10.376 4.026 3.329 1.00 1.31 C ATOM 872 NE ARG A 65 9.753 4.250 2.023 1.00 1.86 N ATOM 873 CZ ARG A 65 8.435 4.381 1.839 1.00 2.08 C ATOM 874 NH1 ARG A 65 7.605 4.337 2.874 1.00 1.79 N ATOM 875 NH2 ARG A 65 7.954 4.575 0.621 1.00 2.98 N ATOM 0 H ARG A 65 12.714 0.229 1.345 1.00 0.67 H new ATOM 0 HA ARG A 65 14.062 2.700 1.867 1.00 0.77 H new ATOM 0 HB2 ARG A 65 11.587 2.403 1.489 1.00 0.84 H new ATOM 0 HB3 ARG A 65 11.483 1.541 3.011 1.00 0.84 H new ATOM 0 HG2 ARG A 65 12.275 3.567 4.213 1.00 1.33 H new ATOM 0 HG3 ARG A 65 12.384 4.429 2.691 1.00 1.33 H new ATOM 0 HD2 ARG A 65 9.837 3.238 3.855 1.00 1.31 H new ATOM 0 HD3 ARG A 65 10.286 4.930 3.931 1.00 1.31 H new ATOM 0 HE ARG A 65 10.360 4.310 1.205 1.00 1.86 H new ATOM 0 HH11 ARG A 65 7.972 4.203 3.816 1.00 1.79 H new ATOM 0 HH12 ARG A 65 6.601 4.438 2.727 1.00 1.79 H new ATOM 0 HH21 ARG A 65 8.589 4.624 -0.176 1.00 2.98 H new ATOM 0 HH22 ARG A 65 6.949 4.675 0.480 1.00 2.98 H new ATOM 889 N TYR A 66 14.048 0.412 4.189 1.00 0.82 N ATOM 890 CA TYR A 66 14.536 0.081 5.525 1.00 0.96 C ATOM 891 C TYR A 66 15.909 -0.584 5.468 1.00 1.07 C ATOM 892 O TYR A 66 16.241 -1.414 6.313 1.00 1.35 O ATOM 893 CB TYR A 66 13.540 -0.831 6.253 1.00 1.04 C ATOM 894 CG TYR A 66 12.213 -0.169 6.567 1.00 1.07 C ATOM 895 CD1 TYR A 66 11.245 -0.008 5.585 1.00 1.59 C ATOM 896 CD2 TYR A 66 11.929 0.291 7.848 1.00 1.43 C ATOM 897 CE1 TYR A 66 10.033 0.592 5.867 1.00 1.71 C ATOM 898 CE2 TYR A 66 10.718 0.892 8.138 1.00 1.50 C ATOM 899 CZ TYR A 66 9.775 1.042 7.143 1.00 1.32 C ATOM 900 OH TYR A 66 8.566 1.636 7.425 1.00 1.50 O ATOM 0 H TYR A 66 13.671 -0.379 3.667 1.00 0.82 H new ATOM 0 HA TYR A 66 14.634 1.014 6.080 1.00 0.96 H new ATOM 0 HB2 TYR A 66 13.358 -1.714 5.641 1.00 1.04 H new ATOM 0 HB3 TYR A 66 13.992 -1.175 7.183 1.00 1.04 H new ATOM 0 HD1 TYR A 66 11.443 -0.358 4.583 1.00 1.59 H new ATOM 0 HD2 TYR A 66 12.666 0.177 8.629 1.00 1.43 H new ATOM 0 HE1 TYR A 66 9.291 0.708 5.091 1.00 1.71 H new ATOM 0 HE2 TYR A 66 10.512 1.242 9.139 1.00 1.50 H new ATOM 0 HH TYR A 66 7.874 1.262 6.841 1.00 1.50 H new TER 910 TYR A 66 HETATM 911 ZN ZN A 86 6.857 -2.661 -3.533 1.00 0.50 ZN HETATM 912 ZN ZN A 87 -9.233 1.363 -2.288 1.00 0.42 ZN