USER MOD reduce.3.24.130724 H: found=0, std=0, add=492, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 485 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 9 THR OG1 : rot 22:sc= -0.415 USER MOD Set 1.2: A 57 CYS SG : rot 180:sc= -1.41 USER MOD Set 2.1: A 15 GLN : amide:sc= -3.13! C(o=-7.2!,f=-4.7!) USER MOD Set 2.2: A 55 THR OG1 : rot 150:sc= -4.08! USER MOD Single : A 3 SER OG : rot 132:sc= 1.01 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 TYR OH : rot 30:sc= 0 USER MOD Single : A 10 CYS SG : rot 180:sc= 0 USER MOD Single : A 13 CYS SG : rot -68:sc= -4.82 USER MOD Single : A 14 THR OG1 : rot -61:sc= 0.225 USER MOD Single : A 16 CYS SG : rot -84:sc= -3.69! USER MOD Single : A 20 CYS SG : rot 80:sc= -1.2! USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 33 CYS SG : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= -0.528 K(o=-0.53,f=-2.2!) USER MOD Single : A 40 SER OG : rot 153:sc= -0.194 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 CYS SG : rot 180:sc=-0.00662 USER MOD Single : A 50 CYS SG : rot 17:sc= -3.6! USER MOD Single : A 51 LYS NZ :NH3+ -159:sc= 0.0198 (180deg=0) USER MOD Single : A 53 CYS SG : rot -50:sc= -5.09! USER MOD Single : A 59 THR OG1 : rot 180:sc= 0 USER MOD Single : A 63 SER OG : rot -104:sc= -4.34! USER MOD Single : A 67 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 29 N SER A 3 -0.354 -5.010 9.121 1.00 2.04 N ATOM 30 CA SER A 3 0.644 -5.320 8.113 1.00 1.61 C ATOM 31 C SER A 3 0.366 -4.523 6.838 1.00 1.47 C ATOM 32 O SER A 3 -0.785 -4.213 6.534 1.00 1.89 O ATOM 33 CB SER A 3 0.672 -6.819 7.807 1.00 1.79 C ATOM 34 OG SER A 3 1.228 -7.093 6.524 1.00 2.12 O ATOM 0 HA SER A 3 1.622 -5.039 8.503 1.00 1.61 H new ATOM 0 HB2 SER A 3 1.254 -7.334 8.571 1.00 1.79 H new ATOM 0 HB3 SER A 3 -0.341 -7.218 7.855 1.00 1.79 H new ATOM 0 HG SER A 3 1.893 -7.808 6.602 1.00 2.12 H new ATOM 40 N VAL A 4 1.440 -4.214 6.125 1.00 1.30 N ATOM 41 CA VAL A 4 1.325 -3.458 4.888 1.00 1.20 C ATOM 42 C VAL A 4 2.242 -4.076 3.831 1.00 1.18 C ATOM 43 O VAL A 4 2.928 -3.360 3.104 1.00 1.69 O ATOM 44 CB VAL A 4 1.624 -1.980 5.149 1.00 1.34 C ATOM 45 CG1 VAL A 4 0.579 -1.366 6.084 1.00 2.85 C ATOM 46 CG2 VAL A 4 3.036 -1.797 5.708 1.00 2.46 C ATOM 0 H VAL A 4 2.393 -4.473 6.380 1.00 1.30 H new ATOM 0 HA VAL A 4 0.306 -3.507 4.503 1.00 1.20 H new ATOM 0 HB VAL A 4 1.571 -1.454 4.196 1.00 1.34 H new ATOM 0 HG11 VAL A 4 0.815 -0.315 6.253 1.00 2.85 H new ATOM 0 HG12 VAL A 4 -0.408 -1.448 5.630 1.00 2.85 H new ATOM 0 HG13 VAL A 4 0.586 -1.897 7.036 1.00 2.85 H new ATOM 0 HG21 VAL A 4 3.223 -0.738 5.885 1.00 2.46 H new ATOM 0 HG22 VAL A 4 3.129 -2.343 6.647 1.00 2.46 H new ATOM 0 HG23 VAL A 4 3.763 -2.179 4.992 1.00 2.46 H new ATOM 56 N LYS A 5 2.224 -5.400 3.780 1.00 1.15 N ATOM 57 CA LYS A 5 3.046 -6.123 2.824 1.00 1.20 C ATOM 58 C LYS A 5 2.673 -5.687 1.405 1.00 1.17 C ATOM 59 O LYS A 5 1.549 -5.251 1.162 1.00 1.41 O ATOM 60 CB LYS A 5 2.934 -7.631 3.053 1.00 1.35 C ATOM 61 CG LYS A 5 4.291 -8.315 2.876 1.00 1.48 C ATOM 62 CD LYS A 5 4.170 -9.547 1.975 1.00 2.41 C ATOM 63 CE LYS A 5 4.084 -9.143 0.502 1.00 2.71 C ATOM 64 NZ LYS A 5 4.970 -9.995 -0.322 1.00 3.25 N ATOM 0 H LYS A 5 1.653 -5.991 4.385 1.00 1.15 H new ATOM 0 HA LYS A 5 4.099 -5.880 2.967 1.00 1.20 H new ATOM 0 HB2 LYS A 5 2.554 -7.823 4.057 1.00 1.35 H new ATOM 0 HB3 LYS A 5 2.214 -8.056 2.353 1.00 1.35 H new ATOM 0 HG2 LYS A 5 5.003 -7.612 2.444 1.00 1.48 H new ATOM 0 HG3 LYS A 5 4.684 -8.609 3.849 1.00 1.48 H new ATOM 0 HD2 LYS A 5 5.030 -10.199 2.127 1.00 2.41 H new ATOM 0 HD3 LYS A 5 3.284 -10.118 2.251 1.00 2.41 H new ATOM 0 HE2 LYS A 5 3.055 -9.234 0.153 1.00 2.71 H new ATOM 0 HE3 LYS A 5 4.368 -8.097 0.389 1.00 2.71 H new ATOM 0 HZ1 LYS A 5 4.899 -9.707 -1.319 1.00 3.25 H new ATOM 0 HZ2 LYS A 5 5.953 -9.888 0.001 1.00 3.25 H new ATOM 0 HZ3 LYS A 5 4.681 -10.990 -0.228 1.00 3.25 H new ATOM 78 N ILE A 6 3.637 -5.820 0.507 1.00 1.23 N ATOM 79 CA ILE A 6 3.424 -5.445 -0.881 1.00 1.29 C ATOM 80 C ILE A 6 2.398 -6.392 -1.508 1.00 1.12 C ATOM 81 O ILE A 6 2.655 -7.586 -1.650 1.00 1.65 O ATOM 82 CB ILE A 6 4.755 -5.396 -1.633 1.00 1.63 C ATOM 83 CG1 ILE A 6 5.616 -4.227 -1.149 1.00 1.83 C ATOM 84 CG2 ILE A 6 4.529 -5.354 -3.146 1.00 2.00 C ATOM 85 CD1 ILE A 6 6.750 -4.717 -0.248 1.00 1.89 C ATOM 0 H ILE A 6 4.568 -6.182 0.713 1.00 1.23 H new ATOM 0 HA ILE A 6 3.011 -4.438 -0.945 1.00 1.29 H new ATOM 0 HB ILE A 6 5.304 -6.312 -1.415 1.00 1.63 H new ATOM 0 HG12 ILE A 6 6.031 -3.697 -2.006 1.00 1.83 H new ATOM 0 HG13 ILE A 6 4.996 -3.515 -0.604 1.00 1.83 H new ATOM 0 HG21 ILE A 6 5.491 -5.320 -3.657 1.00 2.00 H new ATOM 0 HG22 ILE A 6 3.985 -6.245 -3.457 1.00 2.00 H new ATOM 0 HG23 ILE A 6 3.950 -4.467 -3.403 1.00 2.00 H new ATOM 0 HD11 ILE A 6 7.346 -3.866 0.082 1.00 1.89 H new ATOM 0 HD12 ILE A 6 6.331 -5.225 0.621 1.00 1.89 H new ATOM 0 HD13 ILE A 6 7.382 -5.410 -0.803 1.00 1.89 H new ATOM 97 N TYR A 7 1.257 -5.822 -1.866 1.00 0.72 N ATOM 98 CA TYR A 7 0.191 -6.599 -2.475 1.00 0.54 C ATOM 99 C TYR A 7 -0.766 -5.699 -3.258 1.00 0.48 C ATOM 100 O TYR A 7 -0.687 -4.475 -3.167 1.00 0.55 O ATOM 101 CB TYR A 7 -0.572 -7.248 -1.318 1.00 0.49 C ATOM 102 CG TYR A 7 0.077 -8.528 -0.785 1.00 0.70 C ATOM 103 CD1 TYR A 7 0.386 -9.557 -1.651 1.00 2.15 C ATOM 104 CD2 TYR A 7 0.351 -8.653 0.561 1.00 1.70 C ATOM 105 CE1 TYR A 7 0.996 -10.761 -1.150 1.00 2.42 C ATOM 106 CE2 TYR A 7 0.962 -9.858 1.063 1.00 1.74 C ATOM 107 CZ TYR A 7 1.253 -10.852 0.182 1.00 1.35 C ATOM 108 OH TYR A 7 1.829 -11.989 0.656 1.00 1.71 O ATOM 0 H TYR A 7 1.047 -4.831 -1.746 1.00 0.72 H new ATOM 0 HA TYR A 7 0.600 -7.332 -3.170 1.00 0.54 H new ATOM 0 HB2 TYR A 7 -0.656 -6.529 -0.503 1.00 0.49 H new ATOM 0 HB3 TYR A 7 -1.586 -7.477 -1.647 1.00 0.49 H new ATOM 0 HD1 TYR A 7 0.170 -9.459 -2.705 1.00 2.15 H new ATOM 0 HD2 TYR A 7 0.108 -7.848 1.239 1.00 1.70 H new ATOM 0 HE1 TYR A 7 1.244 -11.573 -1.817 1.00 2.42 H new ATOM 0 HE2 TYR A 7 1.183 -9.969 2.114 1.00 1.74 H new ATOM 0 HH TYR A 7 2.397 -12.382 -0.039 1.00 1.71 H new ATOM 118 N ASP A 8 -1.647 -6.340 -4.012 1.00 0.43 N ATOM 119 CA ASP A 8 -2.618 -5.612 -4.811 1.00 0.45 C ATOM 120 C ASP A 8 -3.863 -5.335 -3.967 1.00 0.53 C ATOM 121 O ASP A 8 -4.987 -5.475 -4.447 1.00 0.66 O ATOM 122 CB ASP A 8 -3.047 -6.427 -6.034 1.00 0.50 C ATOM 123 CG ASP A 8 -3.769 -7.739 -5.715 1.00 0.77 C ATOM 124 OD1 ASP A 8 -3.099 -8.633 -5.157 1.00 1.76 O ATOM 125 OD2 ASP A 8 -4.974 -7.815 -6.038 1.00 1.93 O ATOM 0 H ASP A 8 -1.709 -7.355 -4.086 1.00 0.43 H new ATOM 0 HA ASP A 8 -2.154 -4.683 -5.141 1.00 0.45 H new ATOM 0 HB2 ASP A 8 -3.700 -5.811 -6.652 1.00 0.50 H new ATOM 0 HB3 ASP A 8 -2.163 -6.652 -6.631 1.00 0.50 H new ATOM 130 N THR A 9 -3.621 -4.949 -2.723 1.00 0.59 N ATOM 131 CA THR A 9 -4.710 -4.651 -1.806 1.00 0.70 C ATOM 132 C THR A 9 -5.194 -3.214 -2.003 1.00 0.56 C ATOM 133 O THR A 9 -4.653 -2.285 -1.404 1.00 0.61 O ATOM 134 CB THR A 9 -4.222 -4.939 -0.385 1.00 0.93 C ATOM 135 OG1 THR A 9 -5.350 -4.646 0.434 1.00 0.97 O ATOM 136 CG2 THR A 9 -3.156 -3.946 0.080 1.00 1.04 C ATOM 0 H THR A 9 -2.688 -4.836 -2.328 1.00 0.59 H new ATOM 0 HA THR A 9 -5.577 -5.282 -2.002 1.00 0.70 H new ATOM 0 HB THR A 9 -3.821 -5.951 -0.337 1.00 0.93 H new ATOM 0 HG1 THR A 9 -6.167 -4.695 -0.105 1.00 0.97 H new ATOM 0 HG21 THR A 9 -2.844 -4.195 1.094 1.00 1.04 H new ATOM 0 HG22 THR A 9 -2.295 -3.997 -0.587 1.00 1.04 H new ATOM 0 HG23 THR A 9 -3.567 -2.937 0.065 1.00 1.04 H new ATOM 144 N CYS A 10 -6.208 -3.075 -2.845 1.00 0.49 N ATOM 145 CA CYS A 10 -6.772 -1.765 -3.128 1.00 0.40 C ATOM 146 C CYS A 10 -8.157 -1.962 -3.748 1.00 0.46 C ATOM 147 O CYS A 10 -8.326 -2.785 -4.645 1.00 0.63 O ATOM 148 CB CYS A 10 -5.854 -0.937 -4.031 1.00 0.34 C ATOM 149 SG CYS A 10 -6.149 0.867 -3.975 1.00 0.42 S ATOM 0 H CYS A 10 -6.654 -3.847 -3.340 1.00 0.49 H new ATOM 0 HA CYS A 10 -6.867 -1.199 -2.201 1.00 0.40 H new ATOM 0 HB2 CYS A 10 -4.819 -1.131 -3.749 1.00 0.34 H new ATOM 0 HB3 CYS A 10 -5.974 -1.279 -5.059 1.00 0.34 H new ATOM 0 HG CYS A 10 -5.317 1.468 -4.773 1.00 0.42 H new ATOM 154 N ILE A 11 -9.110 -1.192 -3.245 1.00 0.51 N ATOM 155 CA ILE A 11 -10.474 -1.271 -3.738 1.00 0.63 C ATOM 156 C ILE A 11 -10.836 0.040 -4.438 1.00 0.68 C ATOM 157 O ILE A 11 -11.848 0.119 -5.132 1.00 0.95 O ATOM 158 CB ILE A 11 -11.432 -1.650 -2.607 1.00 0.70 C ATOM 159 CG1 ILE A 11 -11.798 -0.425 -1.766 1.00 0.79 C ATOM 160 CG2 ILE A 11 -10.853 -2.780 -1.753 1.00 0.77 C ATOM 161 CD1 ILE A 11 -10.590 0.071 -0.966 1.00 1.74 C ATOM 0 H ILE A 11 -8.964 -0.510 -2.501 1.00 0.51 H new ATOM 0 HA ILE A 11 -10.565 -2.064 -4.480 1.00 0.63 H new ATOM 0 HB ILE A 11 -12.355 -2.023 -3.051 1.00 0.70 H new ATOM 0 HG12 ILE A 11 -12.161 0.372 -2.416 1.00 0.79 H new ATOM 0 HG13 ILE A 11 -12.611 -0.676 -1.085 1.00 0.79 H new ATOM 0 HG21 ILE A 11 -11.554 -3.030 -0.957 1.00 0.77 H new ATOM 0 HG22 ILE A 11 -10.685 -3.658 -2.377 1.00 0.77 H new ATOM 0 HG23 ILE A 11 -9.907 -2.458 -1.316 1.00 0.77 H new ATOM 0 HD11 ILE A 11 -10.877 0.942 -0.377 1.00 1.74 H new ATOM 0 HD12 ILE A 11 -10.245 -0.720 -0.300 1.00 1.74 H new ATOM 0 HD13 ILE A 11 -9.787 0.344 -1.651 1.00 1.74 H new ATOM 173 N GLY A 12 -9.989 1.037 -4.230 1.00 0.64 N ATOM 174 CA GLY A 12 -10.208 2.342 -4.832 1.00 0.79 C ATOM 175 C GLY A 12 -10.500 3.397 -3.763 1.00 0.86 C ATOM 176 O GLY A 12 -11.325 4.285 -3.971 1.00 1.18 O ATOM 0 H GLY A 12 -9.150 0.968 -3.654 1.00 0.64 H new ATOM 0 HA2 GLY A 12 -9.328 2.634 -5.406 1.00 0.79 H new ATOM 0 HA3 GLY A 12 -11.042 2.288 -5.532 1.00 0.79 H new ATOM 180 N CYS A 13 -9.807 3.265 -2.642 1.00 0.75 N ATOM 181 CA CYS A 13 -9.982 4.196 -1.540 1.00 0.84 C ATOM 182 C CYS A 13 -8.716 5.048 -1.426 1.00 0.93 C ATOM 183 O CYS A 13 -7.696 4.738 -2.040 1.00 1.17 O ATOM 184 CB CYS A 13 -10.300 3.471 -0.232 1.00 0.79 C ATOM 185 SG CYS A 13 -9.007 3.605 1.055 1.00 0.73 S ATOM 0 H CYS A 13 -9.123 2.527 -2.473 1.00 0.75 H new ATOM 0 HA CYS A 13 -10.838 4.841 -1.739 1.00 0.84 H new ATOM 0 HB2 CYS A 13 -11.233 3.867 0.168 1.00 0.79 H new ATOM 0 HB3 CYS A 13 -10.468 2.416 -0.449 1.00 0.79 H new ATOM 0 HG CYS A 13 -7.949 2.950 0.677 1.00 0.73 H new ATOM 190 N THR A 14 -8.823 6.107 -0.635 1.00 1.03 N ATOM 191 CA THR A 14 -7.700 7.007 -0.433 1.00 1.17 C ATOM 192 C THR A 14 -7.147 6.858 0.986 1.00 1.03 C ATOM 193 O THR A 14 -7.112 7.825 1.746 1.00 1.51 O ATOM 194 CB THR A 14 -8.167 8.426 -0.759 1.00 1.59 C ATOM 195 OG1 THR A 14 -6.987 9.217 -0.635 1.00 2.22 O ATOM 196 CG2 THR A 14 -9.108 8.992 0.307 1.00 2.59 C ATOM 0 H THR A 14 -9.670 6.361 -0.127 1.00 1.03 H new ATOM 0 HA THR A 14 -6.871 6.763 -1.098 1.00 1.17 H new ATOM 0 HB THR A 14 -8.670 8.429 -1.726 1.00 1.59 H new ATOM 0 HG1 THR A 14 -6.649 9.159 0.283 1.00 2.22 H new ATOM 0 HG21 THR A 14 -9.410 10.001 0.027 1.00 2.59 H new ATOM 0 HG22 THR A 14 -9.991 8.358 0.386 1.00 2.59 H new ATOM 0 HG23 THR A 14 -8.594 9.020 1.268 1.00 2.59 H new ATOM 204 N GLN A 15 -6.729 5.641 1.300 1.00 0.77 N ATOM 205 CA GLN A 15 -6.180 5.355 2.614 1.00 0.75 C ATOM 206 C GLN A 15 -4.941 4.465 2.489 1.00 0.99 C ATOM 207 O GLN A 15 -4.889 3.583 1.633 1.00 2.33 O ATOM 208 CB GLN A 15 -7.231 4.707 3.518 1.00 0.76 C ATOM 209 CG GLN A 15 -7.045 3.188 3.573 1.00 0.74 C ATOM 210 CD GLN A 15 -8.103 2.539 4.469 1.00 0.77 C ATOM 211 OE1 GLN A 15 -9.046 3.170 4.916 1.00 0.87 O ATOM 212 NE2 GLN A 15 -7.894 1.247 4.704 1.00 0.83 N ATOM 0 H GLN A 15 -6.759 4.842 0.667 1.00 0.77 H new ATOM 0 HA GLN A 15 -5.882 6.297 3.075 1.00 0.75 H new ATOM 0 HB2 GLN A 15 -7.158 5.123 4.523 1.00 0.76 H new ATOM 0 HB3 GLN A 15 -8.229 4.942 3.148 1.00 0.76 H new ATOM 0 HG2 GLN A 15 -7.111 2.773 2.567 1.00 0.74 H new ATOM 0 HG3 GLN A 15 -6.050 2.953 3.950 1.00 0.74 H new ATOM 0 HE21 GLN A 15 -7.083 0.779 4.298 1.00 0.83 H new ATOM 0 HE22 GLN A 15 -8.544 0.724 5.290 1.00 0.83 H new ATOM 221 N CYS A 16 -3.974 4.728 3.356 1.00 0.69 N ATOM 222 CA CYS A 16 -2.739 3.963 3.353 1.00 0.54 C ATOM 223 C CYS A 16 -1.741 4.664 2.429 1.00 0.50 C ATOM 224 O CYS A 16 -0.536 4.630 2.671 1.00 0.75 O ATOM 225 CB CYS A 16 -2.974 2.509 2.939 1.00 0.55 C ATOM 226 SG CYS A 16 -2.607 2.141 1.185 1.00 0.51 S ATOM 0 H CYS A 16 -4.021 5.460 4.065 1.00 0.69 H new ATOM 0 HA CYS A 16 -2.332 3.923 4.363 1.00 0.54 H new ATOM 0 HB2 CYS A 16 -2.360 1.864 3.567 1.00 0.55 H new ATOM 0 HB3 CYS A 16 -4.014 2.253 3.139 1.00 0.55 H new ATOM 0 HG CYS A 16 -3.639 2.441 0.454 1.00 0.51 H new ATOM 231 N VAL A 17 -2.281 5.284 1.389 1.00 0.51 N ATOM 232 CA VAL A 17 -1.453 5.992 0.428 1.00 0.57 C ATOM 233 C VAL A 17 -1.273 7.441 0.886 1.00 0.61 C ATOM 234 O VAL A 17 -0.855 8.294 0.105 1.00 0.76 O ATOM 235 CB VAL A 17 -2.062 5.879 -0.971 1.00 0.61 C ATOM 236 CG1 VAL A 17 -1.029 6.216 -2.048 1.00 0.88 C ATOM 237 CG2 VAL A 17 -2.658 4.488 -1.199 1.00 0.91 C ATOM 0 H VAL A 17 -3.281 5.310 1.192 1.00 0.51 H new ATOM 0 HA VAL A 17 -0.462 5.542 0.374 1.00 0.57 H new ATOM 0 HB VAL A 17 -2.871 6.606 -1.044 1.00 0.61 H new ATOM 0 HG11 VAL A 17 -1.488 6.128 -3.033 1.00 0.88 H new ATOM 0 HG12 VAL A 17 -0.673 7.236 -1.904 1.00 0.88 H new ATOM 0 HG13 VAL A 17 -0.189 5.525 -1.976 1.00 0.88 H new ATOM 0 HG21 VAL A 17 -3.084 4.435 -2.201 1.00 0.91 H new ATOM 0 HG22 VAL A 17 -1.876 3.736 -1.097 1.00 0.91 H new ATOM 0 HG23 VAL A 17 -3.439 4.302 -0.462 1.00 0.91 H new ATOM 247 N ARG A 18 -1.595 7.672 2.150 1.00 0.59 N ATOM 248 CA ARG A 18 -1.474 9.004 2.721 1.00 0.68 C ATOM 249 C ARG A 18 -0.819 8.931 4.102 1.00 0.59 C ATOM 250 O ARG A 18 0.109 9.684 4.392 1.00 0.68 O ATOM 251 CB ARG A 18 -2.843 9.675 2.848 1.00 0.81 C ATOM 252 CG ARG A 18 -2.991 10.814 1.839 1.00 1.11 C ATOM 253 CD ARG A 18 -3.150 10.271 0.417 1.00 1.27 C ATOM 254 NE ARG A 18 -2.348 11.080 -0.527 1.00 1.46 N ATOM 255 CZ ARG A 18 -2.408 10.959 -1.860 1.00 2.04 C ATOM 256 NH1 ARG A 18 -3.235 10.061 -2.414 1.00 3.01 N ATOM 257 NH2 ARG A 18 -1.644 11.735 -2.639 1.00 2.15 N ATOM 0 H ARG A 18 -1.939 6.961 2.795 1.00 0.59 H new ATOM 0 HA ARG A 18 -0.852 9.598 2.051 1.00 0.68 H new ATOM 0 HB2 ARG A 18 -3.630 8.938 2.687 1.00 0.81 H new ATOM 0 HB3 ARG A 18 -2.970 10.061 3.859 1.00 0.81 H new ATOM 0 HG2 ARG A 18 -3.857 11.424 2.098 1.00 1.11 H new ATOM 0 HG3 ARG A 18 -2.117 11.464 1.888 1.00 1.11 H new ATOM 0 HD2 ARG A 18 -2.830 9.230 0.379 1.00 1.27 H new ATOM 0 HD3 ARG A 18 -4.200 10.293 0.126 1.00 1.27 H new ATOM 0 HE ARG A 18 -1.709 11.774 -0.138 1.00 1.46 H new ATOM 0 HH11 ARG A 18 -3.818 9.471 -1.821 1.00 3.01 H new ATOM 0 HH12 ARG A 18 -3.281 9.968 -3.429 1.00 3.01 H new ATOM 0 HH21 ARG A 18 -1.016 12.419 -2.218 1.00 2.15 H new ATOM 0 HH22 ARG A 18 -1.690 11.642 -3.654 1.00 2.15 H new ATOM 271 N ALA A 19 -1.327 8.016 4.915 1.00 0.58 N ATOM 272 CA ALA A 19 -0.803 7.835 6.258 1.00 0.72 C ATOM 273 C ALA A 19 0.724 7.942 6.223 1.00 0.72 C ATOM 274 O ALA A 19 1.312 8.715 6.978 1.00 2.20 O ATOM 275 CB ALA A 19 -1.280 6.494 6.816 1.00 1.00 C ATOM 0 H ALA A 19 -2.096 7.392 4.669 1.00 0.58 H new ATOM 0 HA ALA A 19 -1.174 8.615 6.923 1.00 0.72 H new ATOM 0 HB1 ALA A 19 -0.887 6.359 7.824 1.00 1.00 H new ATOM 0 HB2 ALA A 19 -2.369 6.480 6.847 1.00 1.00 H new ATOM 0 HB3 ALA A 19 -0.924 5.686 6.176 1.00 1.00 H new ATOM 281 N CYS A 20 1.319 7.156 5.340 1.00 1.26 N ATOM 282 CA CYS A 20 2.766 7.152 5.197 1.00 0.97 C ATOM 283 C CYS A 20 3.260 8.599 5.277 1.00 1.11 C ATOM 284 O CYS A 20 2.900 9.428 4.444 1.00 1.30 O ATOM 285 CB CYS A 20 3.206 6.470 3.900 1.00 0.71 C ATOM 286 SG CYS A 20 5.005 6.174 3.760 1.00 0.61 S ATOM 0 H CYS A 20 0.827 6.517 4.716 1.00 1.26 H new ATOM 0 HA CYS A 20 3.212 6.571 6.004 1.00 0.97 H new ATOM 0 HB2 CYS A 20 2.687 5.515 3.814 1.00 0.71 H new ATOM 0 HB3 CYS A 20 2.886 7.083 3.057 1.00 0.71 H new ATOM 0 HG CYS A 20 5.325 5.114 4.441 1.00 0.61 H new ATOM 291 N PRO A 21 4.099 8.863 6.314 1.00 1.21 N ATOM 292 CA PRO A 21 4.646 10.193 6.514 1.00 1.45 C ATOM 293 C PRO A 21 5.752 10.490 5.499 1.00 1.30 C ATOM 294 O PRO A 21 5.926 11.633 5.081 1.00 1.74 O ATOM 295 CB PRO A 21 5.141 10.205 7.952 1.00 1.66 C ATOM 296 CG PRO A 21 5.276 8.746 8.357 1.00 1.55 C ATOM 297 CD PRO A 21 4.547 7.905 7.321 1.00 1.30 C ATOM 0 HA PRO A 21 3.907 10.979 6.355 1.00 1.45 H new ATOM 0 HB2 PRO A 21 6.097 10.723 8.032 1.00 1.66 H new ATOM 0 HB3 PRO A 21 4.440 10.728 8.602 1.00 1.66 H new ATOM 0 HG2 PRO A 21 6.327 8.460 8.410 1.00 1.55 H new ATOM 0 HG3 PRO A 21 4.851 8.584 9.348 1.00 1.55 H new ATOM 0 HD2 PRO A 21 5.206 7.153 6.887 1.00 1.30 H new ATOM 0 HD3 PRO A 21 3.705 7.373 7.764 1.00 1.30 H new ATOM 305 N LEU A 22 6.472 9.439 5.133 1.00 1.00 N ATOM 306 CA LEU A 22 7.556 9.573 4.174 1.00 1.10 C ATOM 307 C LEU A 22 6.980 9.584 2.758 1.00 1.28 C ATOM 308 O LEU A 22 6.385 10.573 2.333 1.00 2.50 O ATOM 309 CB LEU A 22 8.608 8.486 4.402 1.00 1.02 C ATOM 310 CG LEU A 22 9.340 8.531 5.745 1.00 0.94 C ATOM 311 CD1 LEU A 22 8.422 8.087 6.886 1.00 1.67 C ATOM 312 CD2 LEU A 22 10.630 7.709 5.695 1.00 1.23 C ATOM 0 H LEU A 22 6.326 8.492 5.483 1.00 1.00 H new ATOM 0 HA LEU A 22 8.075 10.521 4.314 1.00 1.10 H new ATOM 0 HB2 LEU A 22 8.124 7.514 4.307 1.00 1.02 H new ATOM 0 HB3 LEU A 22 9.348 8.552 3.605 1.00 1.02 H new ATOM 0 HG LEU A 22 9.624 9.564 5.944 1.00 0.94 H new ATOM 0 HD11 LEU A 22 8.967 8.128 7.829 1.00 1.67 H new ATOM 0 HD12 LEU A 22 7.558 8.750 6.937 1.00 1.67 H new ATOM 0 HD13 LEU A 22 8.086 7.066 6.706 1.00 1.67 H new ATOM 0 HD21 LEU A 22 11.130 7.758 6.662 1.00 1.23 H new ATOM 0 HD22 LEU A 22 10.391 6.671 5.462 1.00 1.23 H new ATOM 0 HD23 LEU A 22 11.288 8.111 4.925 1.00 1.23 H new ATOM 324 N ASP A 23 7.178 8.472 2.064 1.00 1.07 N ATOM 325 CA ASP A 23 6.686 8.343 0.703 1.00 1.16 C ATOM 326 C ASP A 23 7.112 6.985 0.139 1.00 1.12 C ATOM 327 O ASP A 23 7.912 6.921 -0.793 1.00 1.48 O ATOM 328 CB ASP A 23 7.265 9.433 -0.199 1.00 1.55 C ATOM 329 CG ASP A 23 6.500 9.669 -1.503 1.00 2.63 C ATOM 330 OD1 ASP A 23 5.375 9.133 -1.605 1.00 3.56 O ATOM 331 OD2 ASP A 23 7.056 10.381 -2.367 1.00 3.27 O ATOM 0 H ASP A 23 7.672 7.653 2.419 1.00 1.07 H new ATOM 0 HA ASP A 23 5.600 8.436 0.727 1.00 1.16 H new ATOM 0 HB2 ASP A 23 7.296 10.368 0.361 1.00 1.55 H new ATOM 0 HB3 ASP A 23 8.295 9.173 -0.442 1.00 1.55 H new ATOM 336 N VAL A 24 6.558 5.936 0.728 1.00 0.87 N ATOM 337 CA VAL A 24 6.872 4.584 0.295 1.00 1.01 C ATOM 338 C VAL A 24 5.697 4.026 -0.511 1.00 1.02 C ATOM 339 O VAL A 24 5.891 3.449 -1.579 1.00 1.79 O ATOM 340 CB VAL A 24 7.233 3.718 1.503 1.00 1.06 C ATOM 341 CG1 VAL A 24 5.975 3.156 2.170 1.00 1.72 C ATOM 342 CG2 VAL A 24 8.192 2.595 1.106 1.00 2.34 C ATOM 0 H VAL A 24 5.894 5.994 1.500 1.00 0.87 H new ATOM 0 HA VAL A 24 7.744 4.585 -0.359 1.00 1.01 H new ATOM 0 HB VAL A 24 7.743 4.351 2.229 1.00 1.06 H new ATOM 0 HG11 VAL A 24 6.259 2.544 3.026 1.00 1.72 H new ATOM 0 HG12 VAL A 24 5.343 3.978 2.506 1.00 1.72 H new ATOM 0 HG13 VAL A 24 5.425 2.545 1.454 1.00 1.72 H new ATOM 0 HG21 VAL A 24 8.432 1.995 1.983 1.00 2.34 H new ATOM 0 HG22 VAL A 24 7.721 1.964 0.352 1.00 2.34 H new ATOM 0 HG23 VAL A 24 9.107 3.025 0.699 1.00 2.34 H new ATOM 352 N LEU A 25 4.504 4.218 0.032 1.00 0.68 N ATOM 353 CA LEU A 25 3.298 3.742 -0.623 1.00 0.63 C ATOM 354 C LEU A 25 3.020 4.601 -1.857 1.00 0.56 C ATOM 355 O LEU A 25 2.375 5.643 -1.760 1.00 0.68 O ATOM 356 CB LEU A 25 2.133 3.693 0.368 1.00 0.67 C ATOM 357 CG LEU A 25 2.072 2.460 1.271 1.00 0.76 C ATOM 358 CD1 LEU A 25 2.315 2.838 2.733 1.00 1.07 C ATOM 359 CD2 LEU A 25 0.751 1.710 1.086 1.00 1.07 C ATOM 0 H LEU A 25 4.347 4.697 0.919 1.00 0.68 H new ATOM 0 HA LEU A 25 3.433 2.718 -0.971 1.00 0.63 H new ATOM 0 HB2 LEU A 25 2.182 4.580 1.000 1.00 0.67 H new ATOM 0 HB3 LEU A 25 1.201 3.754 -0.194 1.00 0.67 H new ATOM 0 HG LEU A 25 2.873 1.781 0.976 1.00 0.76 H new ATOM 0 HD11 LEU A 25 2.266 1.943 3.353 1.00 1.07 H new ATOM 0 HD12 LEU A 25 3.300 3.295 2.832 1.00 1.07 H new ATOM 0 HD13 LEU A 25 1.552 3.546 3.057 1.00 1.07 H new ATOM 0 HD21 LEU A 25 0.733 0.838 1.739 1.00 1.07 H new ATOM 0 HD22 LEU A 25 -0.080 2.369 1.338 1.00 1.07 H new ATOM 0 HD23 LEU A 25 0.657 1.388 0.049 1.00 1.07 H new ATOM 371 N GLU A 26 3.520 4.131 -2.991 1.00 0.48 N ATOM 372 CA GLU A 26 3.334 4.844 -4.244 1.00 0.47 C ATOM 373 C GLU A 26 2.489 4.009 -5.209 1.00 0.40 C ATOM 374 O GLU A 26 1.831 3.055 -4.797 1.00 0.43 O ATOM 375 CB GLU A 26 4.679 5.213 -4.870 1.00 0.58 C ATOM 376 CG GLU A 26 5.604 5.863 -3.839 1.00 0.64 C ATOM 377 CD GLU A 26 6.771 6.580 -4.523 1.00 1.51 C ATOM 378 OE1 GLU A 26 6.483 7.513 -5.304 1.00 2.05 O ATOM 379 OE2 GLU A 26 7.922 6.177 -4.251 1.00 2.77 O ATOM 0 H GLU A 26 4.054 3.265 -3.068 1.00 0.48 H new ATOM 0 HA GLU A 26 2.802 5.772 -4.036 1.00 0.47 H new ATOM 0 HB2 GLU A 26 5.152 4.319 -5.276 1.00 0.58 H new ATOM 0 HB3 GLU A 26 4.521 5.897 -5.704 1.00 0.58 H new ATOM 0 HG2 GLU A 26 5.039 6.574 -3.236 1.00 0.64 H new ATOM 0 HG3 GLU A 26 5.988 5.102 -3.159 1.00 0.64 H new ATOM 386 N MET A 27 2.537 4.398 -6.474 1.00 0.45 N ATOM 387 CA MET A 27 1.786 3.696 -7.501 1.00 0.42 C ATOM 388 C MET A 27 2.632 2.597 -8.146 1.00 0.39 C ATOM 389 O MET A 27 3.801 2.812 -8.460 1.00 0.43 O ATOM 390 CB MET A 27 1.338 4.691 -8.575 1.00 0.52 C ATOM 391 CG MET A 27 2.542 5.374 -9.225 1.00 1.18 C ATOM 392 SD MET A 27 2.600 4.983 -10.966 1.00 1.91 S ATOM 393 CE MET A 27 4.342 5.216 -11.278 1.00 3.52 C ATOM 0 H MET A 27 3.084 5.190 -6.811 1.00 0.45 H new ATOM 0 HA MET A 27 0.916 3.232 -7.035 1.00 0.42 H new ATOM 0 HB2 MET A 27 0.755 4.172 -9.336 1.00 0.52 H new ATOM 0 HB3 MET A 27 0.685 5.442 -8.130 1.00 0.52 H new ATOM 0 HG2 MET A 27 2.476 6.453 -9.088 1.00 1.18 H new ATOM 0 HG3 MET A 27 3.462 5.047 -8.740 1.00 1.18 H new ATOM 0 HE1 MET A 27 4.554 5.011 -12.327 1.00 3.52 H new ATOM 0 HE2 MET A 27 4.619 6.244 -11.046 1.00 3.52 H new ATOM 0 HE3 MET A 27 4.918 4.535 -10.652 1.00 3.52 H new ATOM 403 N VAL A 28 2.007 1.441 -8.323 1.00 0.36 N ATOM 404 CA VAL A 28 2.688 0.307 -8.924 1.00 0.36 C ATOM 405 C VAL A 28 1.833 -0.250 -10.063 1.00 0.35 C ATOM 406 O VAL A 28 0.671 0.125 -10.213 1.00 0.33 O ATOM 407 CB VAL A 28 3.011 -0.736 -7.852 1.00 0.36 C ATOM 408 CG1 VAL A 28 3.319 -0.068 -6.511 1.00 0.43 C ATOM 409 CG2 VAL A 28 1.874 -1.749 -7.713 1.00 0.38 C ATOM 0 H VAL A 28 1.037 1.266 -8.061 1.00 0.36 H new ATOM 0 HA VAL A 28 3.640 0.616 -9.355 1.00 0.36 H new ATOM 0 HB VAL A 28 3.903 -1.276 -8.168 1.00 0.36 H new ATOM 0 HG11 VAL A 28 3.545 -0.832 -5.767 1.00 0.43 H new ATOM 0 HG12 VAL A 28 4.177 0.594 -6.623 1.00 0.43 H new ATOM 0 HG13 VAL A 28 2.454 0.510 -6.186 1.00 0.43 H new ATOM 0 HG21 VAL A 28 2.129 -2.479 -6.945 1.00 0.38 H new ATOM 0 HG22 VAL A 28 0.957 -1.231 -7.431 1.00 0.38 H new ATOM 0 HG23 VAL A 28 1.724 -2.260 -8.664 1.00 0.38 H new ATOM 419 N PRO A 29 2.456 -1.162 -10.857 1.00 0.41 N ATOM 420 CA PRO A 29 1.765 -1.775 -11.978 1.00 0.44 C ATOM 421 C PRO A 29 0.765 -2.828 -11.496 1.00 0.41 C ATOM 422 O PRO A 29 1.153 -3.829 -10.895 1.00 0.43 O ATOM 423 CB PRO A 29 2.866 -2.357 -12.849 1.00 0.54 C ATOM 424 CG PRO A 29 4.094 -2.456 -11.958 1.00 0.55 C ATOM 425 CD PRO A 29 3.831 -1.631 -10.710 1.00 0.47 C ATOM 0 HA PRO A 29 1.164 -1.062 -12.542 1.00 0.44 H new ATOM 0 HB2 PRO A 29 2.583 -3.337 -13.234 1.00 0.54 H new ATOM 0 HB3 PRO A 29 3.060 -1.719 -13.712 1.00 0.54 H new ATOM 0 HG2 PRO A 29 4.292 -3.495 -11.694 1.00 0.55 H new ATOM 0 HG3 PRO A 29 4.976 -2.087 -12.481 1.00 0.55 H new ATOM 0 HD2 PRO A 29 3.950 -2.230 -9.807 1.00 0.47 H new ATOM 0 HD3 PRO A 29 4.528 -0.796 -10.633 1.00 0.47 H new ATOM 433 N TRP A 30 -0.504 -2.567 -11.777 1.00 0.40 N ATOM 434 CA TRP A 30 -1.562 -3.480 -11.379 1.00 0.40 C ATOM 435 C TRP A 30 -2.520 -3.636 -12.561 1.00 0.51 C ATOM 436 O TRP A 30 -2.373 -2.959 -13.578 1.00 1.07 O ATOM 437 CB TRP A 30 -2.256 -2.992 -10.107 1.00 0.33 C ATOM 438 CG TRP A 30 -3.393 -3.900 -9.631 1.00 0.36 C ATOM 439 CD1 TRP A 30 -4.687 -3.588 -9.472 1.00 0.39 C ATOM 440 CD2 TRP A 30 -3.284 -5.289 -9.257 1.00 0.39 C ATOM 441 NE1 TRP A 30 -5.416 -4.670 -9.025 1.00 0.44 N ATOM 442 CE2 TRP A 30 -4.536 -5.738 -8.890 1.00 0.43 C ATOM 443 CE3 TRP A 30 -2.164 -6.139 -9.230 1.00 0.40 C ATOM 444 CZ2 TRP A 30 -4.787 -7.049 -8.469 1.00 0.49 C ATOM 445 CZ3 TRP A 30 -2.432 -7.447 -8.806 1.00 0.47 C ATOM 446 CH2 TRP A 30 -3.687 -7.914 -8.433 1.00 0.51 C ATOM 0 H TRP A 30 -0.823 -1.736 -12.276 1.00 0.40 H new ATOM 0 HA TRP A 30 -1.154 -4.460 -11.130 1.00 0.40 H new ATOM 0 HB2 TRP A 30 -1.516 -2.906 -9.311 1.00 0.33 H new ATOM 0 HB3 TRP A 30 -2.653 -1.992 -10.282 1.00 0.33 H new ATOM 0 HD1 TRP A 30 -5.106 -2.612 -9.669 1.00 0.39 H new ATOM 0 HE1 TRP A 30 -6.417 -4.684 -8.829 1.00 0.44 H new ATOM 0 HE3 TRP A 30 -1.175 -5.809 -9.514 1.00 0.40 H new ATOM 0 HZ2 TRP A 30 -5.777 -7.376 -8.187 1.00 0.49 H new ATOM 0 HZ3 TRP A 30 -1.606 -8.141 -8.766 1.00 0.47 H new ATOM 0 HH2 TRP A 30 -3.813 -8.939 -8.117 1.00 0.51 H new ATOM 457 N ASP A 31 -3.481 -4.532 -12.388 1.00 0.67 N ATOM 458 CA ASP A 31 -4.463 -4.785 -13.429 1.00 0.72 C ATOM 459 C ASP A 31 -5.840 -4.975 -12.788 1.00 0.89 C ATOM 460 O ASP A 31 -6.453 -6.033 -12.926 1.00 1.83 O ATOM 461 CB ASP A 31 -4.126 -6.058 -14.208 1.00 0.68 C ATOM 462 CG ASP A 31 -4.574 -6.059 -15.670 1.00 0.78 C ATOM 463 OD1 ASP A 31 -4.976 -4.974 -16.141 1.00 1.51 O ATOM 464 OD2 ASP A 31 -4.504 -7.145 -16.285 1.00 1.87 O ATOM 0 H ASP A 31 -3.600 -5.091 -11.543 1.00 0.67 H new ATOM 0 HA ASP A 31 -4.459 -3.934 -14.110 1.00 0.72 H new ATOM 0 HB2 ASP A 31 -3.047 -6.212 -14.174 1.00 0.68 H new ATOM 0 HB3 ASP A 31 -4.585 -6.908 -13.702 1.00 0.68 H new ATOM 469 N GLY A 32 -6.286 -3.933 -12.102 1.00 0.57 N ATOM 470 CA GLY A 32 -7.580 -3.972 -11.441 1.00 0.57 C ATOM 471 C GLY A 32 -8.148 -2.562 -11.264 1.00 0.59 C ATOM 472 O GLY A 32 -9.361 -2.365 -11.323 1.00 0.65 O ATOM 0 H GLY A 32 -5.775 -3.057 -11.989 1.00 0.57 H new ATOM 0 HA2 GLY A 32 -8.273 -4.576 -12.026 1.00 0.57 H new ATOM 0 HA3 GLY A 32 -7.481 -4.453 -10.468 1.00 0.57 H new ATOM 476 N CYS A 33 -7.244 -1.617 -11.050 1.00 0.61 N ATOM 477 CA CYS A 33 -7.639 -0.232 -10.864 1.00 0.66 C ATOM 478 C CYS A 33 -7.998 0.353 -12.231 1.00 0.65 C ATOM 479 O CYS A 33 -7.738 -0.265 -13.262 1.00 0.65 O ATOM 480 CB CYS A 33 -6.547 0.580 -10.164 1.00 0.72 C ATOM 481 SG CYS A 33 -7.223 1.376 -8.662 1.00 1.03 S ATOM 0 H CYS A 33 -6.239 -1.784 -11.001 1.00 0.61 H new ATOM 0 HA CYS A 33 -8.510 -0.185 -10.210 1.00 0.66 H new ATOM 0 HB2 CYS A 33 -5.714 -0.070 -9.897 1.00 0.72 H new ATOM 0 HB3 CYS A 33 -6.155 1.338 -10.842 1.00 0.72 H new ATOM 0 HG CYS A 33 -6.287 2.061 -8.075 1.00 1.03 H new ATOM 487 N LYS A 34 -8.590 1.538 -12.196 1.00 0.68 N ATOM 488 CA LYS A 34 -8.987 2.213 -13.420 1.00 0.72 C ATOM 489 C LYS A 34 -7.739 2.555 -14.236 1.00 0.68 C ATOM 490 O LYS A 34 -7.807 2.677 -15.458 1.00 0.73 O ATOM 491 CB LYS A 34 -9.865 3.424 -13.102 1.00 0.79 C ATOM 492 CG LYS A 34 -11.349 3.054 -13.147 1.00 1.02 C ATOM 493 CD LYS A 34 -12.216 4.191 -12.603 1.00 2.36 C ATOM 494 CE LYS A 34 -12.221 5.383 -13.562 1.00 3.05 C ATOM 495 NZ LYS A 34 -13.454 6.182 -13.388 1.00 4.18 N ATOM 0 H LYS A 34 -8.804 2.048 -11.339 1.00 0.68 H new ATOM 0 HA LYS A 34 -9.601 1.556 -14.036 1.00 0.72 H new ATOM 0 HB2 LYS A 34 -9.613 3.811 -12.115 1.00 0.79 H new ATOM 0 HB3 LYS A 34 -9.664 4.221 -13.818 1.00 0.79 H new ATOM 0 HG2 LYS A 34 -11.640 2.829 -14.173 1.00 1.02 H new ATOM 0 HG3 LYS A 34 -11.520 2.150 -12.562 1.00 1.02 H new ATOM 0 HD2 LYS A 34 -13.236 3.836 -12.453 1.00 2.36 H new ATOM 0 HD3 LYS A 34 -11.841 4.505 -11.629 1.00 2.36 H new ATOM 0 HE2 LYS A 34 -11.347 6.008 -13.380 1.00 3.05 H new ATOM 0 HE3 LYS A 34 -12.151 5.030 -14.591 1.00 3.05 H new ATOM 0 HZ1 LYS A 34 -13.442 6.987 -14.046 1.00 4.18 H new ATOM 0 HZ2 LYS A 34 -14.284 5.587 -13.584 1.00 4.18 H new ATOM 0 HZ3 LYS A 34 -13.504 6.534 -12.411 1.00 4.18 H new ATOM 509 N ALA A 35 -6.628 2.699 -13.529 1.00 0.62 N ATOM 510 CA ALA A 35 -5.368 3.025 -14.172 1.00 0.61 C ATOM 511 C ALA A 35 -4.418 1.831 -14.055 1.00 0.58 C ATOM 512 O ALA A 35 -3.200 1.991 -14.139 1.00 0.62 O ATOM 513 CB ALA A 35 -4.788 4.295 -13.547 1.00 0.60 C ATOM 0 H ALA A 35 -6.575 2.596 -12.516 1.00 0.62 H new ATOM 0 HA ALA A 35 -5.519 3.225 -15.233 1.00 0.61 H new ATOM 0 HB1 ALA A 35 -3.842 4.539 -14.030 1.00 0.60 H new ATOM 0 HB2 ALA A 35 -5.488 5.120 -13.682 1.00 0.60 H new ATOM 0 HB3 ALA A 35 -4.620 4.133 -12.482 1.00 0.60 H new ATOM 519 N GLY A 36 -5.008 0.661 -13.861 1.00 0.55 N ATOM 520 CA GLY A 36 -4.230 -0.559 -13.730 1.00 0.54 C ATOM 521 C GLY A 36 -2.967 -0.317 -12.900 1.00 0.47 C ATOM 522 O GLY A 36 -1.865 -0.660 -13.325 1.00 0.48 O ATOM 0 H GLY A 36 -6.017 0.532 -13.791 1.00 0.55 H new ATOM 0 HA2 GLY A 36 -4.836 -1.333 -13.259 1.00 0.54 H new ATOM 0 HA3 GLY A 36 -3.955 -0.927 -14.718 1.00 0.54 H new ATOM 526 N GLN A 37 -3.170 0.272 -11.731 1.00 0.44 N ATOM 527 CA GLN A 37 -2.063 0.563 -10.837 1.00 0.39 C ATOM 528 C GLN A 37 -2.538 0.557 -9.383 1.00 0.35 C ATOM 529 O GLN A 37 -3.403 1.347 -9.006 1.00 0.39 O ATOM 530 CB GLN A 37 -1.406 1.898 -11.194 1.00 0.43 C ATOM 531 CG GLN A 37 -2.438 3.028 -11.213 1.00 0.46 C ATOM 532 CD GLN A 37 -2.171 4.031 -10.089 1.00 0.48 C ATOM 533 OE1 GLN A 37 -1.264 4.845 -10.150 1.00 0.54 O ATOM 534 NE2 GLN A 37 -3.011 3.929 -9.062 1.00 0.47 N ATOM 0 H GLN A 37 -4.086 0.556 -11.382 1.00 0.44 H new ATOM 0 HA GLN A 37 -1.311 -0.218 -10.956 1.00 0.39 H new ATOM 0 HB2 GLN A 37 -0.623 2.127 -10.471 1.00 0.43 H new ATOM 0 HB3 GLN A 37 -0.926 1.822 -12.170 1.00 0.43 H new ATOM 0 HG2 GLN A 37 -2.407 3.538 -12.176 1.00 0.46 H new ATOM 0 HG3 GLN A 37 -3.440 2.613 -11.105 1.00 0.46 H new ATOM 0 HE21 GLN A 37 -3.749 3.225 -9.075 1.00 0.47 H new ATOM 0 HE22 GLN A 37 -2.917 4.555 -8.262 1.00 0.47 H new ATOM 543 N ILE A 38 -1.952 -0.342 -8.605 1.00 0.32 N ATOM 544 CA ILE A 38 -2.305 -0.461 -7.201 1.00 0.33 C ATOM 545 C ILE A 38 -1.297 0.324 -6.359 1.00 0.31 C ATOM 546 O ILE A 38 -0.109 0.353 -6.673 1.00 0.33 O ATOM 547 CB ILE A 38 -2.426 -1.933 -6.802 1.00 0.37 C ATOM 548 CG1 ILE A 38 -3.600 -2.147 -5.845 1.00 0.49 C ATOM 549 CG2 ILE A 38 -1.110 -2.453 -6.219 1.00 0.53 C ATOM 550 CD1 ILE A 38 -4.667 -3.044 -6.477 1.00 0.47 C ATOM 0 H ILE A 38 -1.235 -0.995 -8.921 1.00 0.32 H new ATOM 0 HA ILE A 38 -3.286 -0.023 -7.016 1.00 0.33 H new ATOM 0 HB ILE A 38 -2.633 -2.514 -7.701 1.00 0.37 H new ATOM 0 HG12 ILE A 38 -3.242 -2.599 -4.920 1.00 0.49 H new ATOM 0 HG13 ILE A 38 -4.039 -1.185 -5.581 1.00 0.49 H new ATOM 0 HG21 ILE A 38 -1.223 -3.502 -5.944 1.00 0.53 H new ATOM 0 HG22 ILE A 38 -0.319 -2.357 -6.963 1.00 0.53 H new ATOM 0 HG23 ILE A 38 -0.849 -1.872 -5.335 1.00 0.53 H new ATOM 0 HD11 ILE A 38 -5.490 -3.180 -5.776 1.00 0.47 H new ATOM 0 HD12 ILE A 38 -5.040 -2.578 -7.389 1.00 0.47 H new ATOM 0 HD13 ILE A 38 -4.231 -4.014 -6.717 1.00 0.47 H new ATOM 562 N ALA A 39 -1.810 0.942 -5.305 1.00 0.35 N ATOM 563 CA ALA A 39 -0.970 1.725 -4.415 1.00 0.36 C ATOM 564 C ALA A 39 -0.247 0.787 -3.446 1.00 0.37 C ATOM 565 O ALA A 39 -0.859 0.242 -2.530 1.00 0.43 O ATOM 566 CB ALA A 39 -1.827 2.765 -3.689 1.00 0.43 C ATOM 0 H ALA A 39 -2.797 0.916 -5.048 1.00 0.35 H new ATOM 0 HA ALA A 39 -0.210 2.265 -4.980 1.00 0.36 H new ATOM 0 HB1 ALA A 39 -1.198 3.353 -3.021 1.00 0.43 H new ATOM 0 HB2 ALA A 39 -2.296 3.424 -4.420 1.00 0.43 H new ATOM 0 HB3 ALA A 39 -2.599 2.259 -3.109 1.00 0.43 H new ATOM 572 N SER A 40 1.047 0.627 -3.683 1.00 0.37 N ATOM 573 CA SER A 40 1.860 -0.236 -2.843 1.00 0.41 C ATOM 574 C SER A 40 3.219 0.417 -2.583 1.00 0.45 C ATOM 575 O SER A 40 3.436 1.572 -2.944 1.00 0.64 O ATOM 576 CB SER A 40 2.047 -1.612 -3.485 1.00 0.50 C ATOM 577 OG SER A 40 0.999 -2.511 -3.136 1.00 0.90 O ATOM 0 H SER A 40 1.552 1.080 -4.444 1.00 0.37 H new ATOM 0 HA SER A 40 1.343 -0.375 -1.894 1.00 0.41 H new ATOM 0 HB2 SER A 40 2.086 -1.504 -4.569 1.00 0.50 H new ATOM 0 HB3 SER A 40 3.003 -2.031 -3.172 1.00 0.50 H new ATOM 0 HG SER A 40 0.886 -3.175 -3.848 1.00 0.90 H new ATOM 583 N SER A 41 4.098 -0.351 -1.956 1.00 0.45 N ATOM 584 CA SER A 41 5.431 0.139 -1.642 1.00 0.57 C ATOM 585 C SER A 41 6.477 -0.653 -2.428 1.00 0.78 C ATOM 586 O SER A 41 7.020 -1.637 -1.927 1.00 1.39 O ATOM 587 CB SER A 41 5.712 0.049 -0.141 1.00 0.94 C ATOM 588 OG SER A 41 5.251 -1.180 0.414 1.00 2.10 O ATOM 0 H SER A 41 3.914 -1.309 -1.657 1.00 0.45 H new ATOM 0 HA SER A 41 5.487 1.189 -1.931 1.00 0.57 H new ATOM 0 HB2 SER A 41 6.783 0.147 0.034 1.00 0.94 H new ATOM 0 HB3 SER A 41 5.228 0.882 0.369 1.00 0.94 H new ATOM 0 HG SER A 41 5.450 -1.201 1.373 1.00 2.10 H new ATOM 594 N PRO A 42 6.736 -0.182 -3.677 1.00 0.70 N ATOM 595 CA PRO A 42 7.709 -0.837 -4.536 1.00 1.00 C ATOM 596 C PRO A 42 9.137 -0.524 -4.085 1.00 0.90 C ATOM 597 O PRO A 42 9.887 -1.426 -3.716 1.00 1.47 O ATOM 598 CB PRO A 42 7.404 -0.326 -5.935 1.00 1.43 C ATOM 599 CG PRO A 42 6.582 0.938 -5.748 1.00 1.60 C ATOM 600 CD PRO A 42 6.113 0.980 -4.302 1.00 1.12 C ATOM 0 HA PRO A 42 7.639 -1.924 -4.498 1.00 1.00 H new ATOM 0 HB2 PRO A 42 8.323 -0.117 -6.483 1.00 1.43 H new ATOM 0 HB3 PRO A 42 6.852 -1.069 -6.510 1.00 1.43 H new ATOM 0 HG2 PRO A 42 7.179 1.820 -5.981 1.00 1.60 H new ATOM 0 HG3 PRO A 42 5.729 0.942 -6.426 1.00 1.60 H new ATOM 0 HD2 PRO A 42 6.419 1.905 -3.813 1.00 1.12 H new ATOM 0 HD3 PRO A 42 5.026 0.930 -4.237 1.00 1.12 H new ATOM 608 N ARG A 43 9.471 0.758 -4.129 1.00 0.93 N ATOM 609 CA ARG A 43 10.796 1.201 -3.728 1.00 1.50 C ATOM 610 C ARG A 43 10.833 1.469 -2.223 1.00 1.49 C ATOM 611 O ARG A 43 10.661 2.607 -1.787 1.00 2.60 O ATOM 612 CB ARG A 43 11.200 2.473 -4.477 1.00 2.05 C ATOM 613 CG ARG A 43 11.421 2.188 -5.963 1.00 1.97 C ATOM 614 CD ARG A 43 11.553 3.489 -6.758 1.00 3.67 C ATOM 615 NE ARG A 43 11.940 3.192 -8.155 1.00 4.48 N ATOM 616 CZ ARG A 43 12.170 4.128 -9.086 1.00 5.96 C ATOM 617 NH1 ARG A 43 12.054 5.426 -8.774 1.00 6.82 N ATOM 618 NH2 ARG A 43 12.517 3.766 -10.329 1.00 6.92 N ATOM 0 H ARG A 43 8.847 1.504 -4.436 1.00 0.93 H new ATOM 0 HA ARG A 43 11.501 0.407 -3.976 1.00 1.50 H new ATOM 0 HB2 ARG A 43 10.425 3.230 -4.360 1.00 2.05 H new ATOM 0 HB3 ARG A 43 12.112 2.881 -4.042 1.00 2.05 H new ATOM 0 HG2 ARG A 43 12.321 1.586 -6.092 1.00 1.97 H new ATOM 0 HG3 ARG A 43 10.588 1.603 -6.352 1.00 1.97 H new ATOM 0 HD2 ARG A 43 10.608 4.032 -6.741 1.00 3.67 H new ATOM 0 HD3 ARG A 43 12.300 4.134 -6.294 1.00 3.67 H new ATOM 0 HE ARG A 43 12.038 2.214 -8.426 1.00 4.48 H new ATOM 0 HH11 ARG A 43 11.791 5.702 -7.828 1.00 6.82 H new ATOM 0 HH12 ARG A 43 12.229 6.138 -9.483 1.00 6.82 H new ATOM 0 HH21 ARG A 43 12.606 2.778 -10.566 1.00 6.92 H new ATOM 0 HH22 ARG A 43 12.692 4.479 -11.038 1.00 6.92 H new ATOM 632 N THR A 44 11.059 0.403 -1.469 1.00 0.83 N ATOM 633 CA THR A 44 11.122 0.509 -0.021 1.00 0.78 C ATOM 634 C THR A 44 12.494 1.023 0.416 1.00 0.88 C ATOM 635 O THR A 44 12.843 0.947 1.593 1.00 0.97 O ATOM 636 CB THR A 44 10.769 -0.858 0.568 1.00 0.98 C ATOM 637 OG1 THR A 44 9.519 -1.184 -0.034 1.00 1.11 O ATOM 638 CG2 THR A 44 10.455 -0.787 2.064 1.00 0.99 C ATOM 0 H THR A 44 11.201 -0.539 -1.834 1.00 0.83 H new ATOM 0 HA THR A 44 10.403 1.237 0.355 1.00 0.78 H new ATOM 0 HB THR A 44 11.596 -1.549 0.403 1.00 0.98 H new ATOM 0 HG1 THR A 44 9.217 -2.058 0.292 1.00 1.11 H new ATOM 0 HG21 THR A 44 10.211 -1.783 2.432 1.00 0.99 H new ATOM 0 HG22 THR A 44 11.323 -0.405 2.600 1.00 0.99 H new ATOM 0 HG23 THR A 44 9.607 -0.122 2.227 1.00 0.99 H new ATOM 646 N GLU A 45 13.235 1.537 -0.555 1.00 0.99 N ATOM 647 CA GLU A 45 14.562 2.065 -0.284 1.00 1.20 C ATOM 648 C GLU A 45 14.539 2.942 0.970 1.00 1.14 C ATOM 649 O GLU A 45 15.562 3.115 1.630 1.00 1.30 O ATOM 650 CB GLU A 45 15.098 2.843 -1.487 1.00 1.43 C ATOM 651 CG GLU A 45 14.395 4.195 -1.624 1.00 1.54 C ATOM 652 CD GLU A 45 15.113 5.084 -2.641 1.00 1.86 C ATOM 653 OE1 GLU A 45 16.352 5.197 -2.524 1.00 2.41 O ATOM 654 OE2 GLU A 45 14.404 5.633 -3.515 1.00 2.75 O ATOM 0 H GLU A 45 12.942 1.599 -1.530 1.00 0.99 H new ATOM 0 HA GLU A 45 15.236 1.227 -0.105 1.00 1.20 H new ATOM 0 HB2 GLU A 45 16.171 2.997 -1.376 1.00 1.43 H new ATOM 0 HB3 GLU A 45 14.952 2.260 -2.396 1.00 1.43 H new ATOM 0 HG2 GLU A 45 13.361 4.042 -1.935 1.00 1.54 H new ATOM 0 HG3 GLU A 45 14.366 4.694 -0.655 1.00 1.54 H new ATOM 661 N ASP A 46 13.360 3.472 1.261 1.00 1.00 N ATOM 662 CA ASP A 46 13.190 4.327 2.423 1.00 1.05 C ATOM 663 C ASP A 46 12.502 3.535 3.537 1.00 1.07 C ATOM 664 O ASP A 46 12.486 2.305 3.510 1.00 2.26 O ATOM 665 CB ASP A 46 12.313 5.537 2.094 1.00 1.38 C ATOM 666 CG ASP A 46 12.944 6.896 2.407 1.00 2.09 C ATOM 667 OD1 ASP A 46 14.188 6.977 2.328 1.00 2.40 O ATOM 668 OD2 ASP A 46 12.166 7.823 2.720 1.00 3.27 O ATOM 0 H ASP A 46 12.513 3.326 0.712 1.00 1.00 H new ATOM 0 HA ASP A 46 14.176 4.670 2.735 1.00 1.05 H new ATOM 0 HB2 ASP A 46 12.060 5.506 1.034 1.00 1.38 H new ATOM 0 HB3 ASP A 46 11.378 5.451 2.648 1.00 1.38 H new ATOM 673 N CYS A 47 11.950 4.271 4.490 1.00 1.02 N ATOM 674 CA CYS A 47 11.263 3.653 5.611 1.00 0.87 C ATOM 675 C CYS A 47 12.308 2.974 6.499 1.00 1.24 C ATOM 676 O CYS A 47 13.290 2.428 6.001 1.00 1.72 O ATOM 677 CB CYS A 47 10.187 2.672 5.143 1.00 0.86 C ATOM 678 SG CYS A 47 9.220 1.894 6.488 1.00 1.15 S ATOM 0 H CYS A 47 11.965 5.291 4.509 1.00 1.02 H new ATOM 0 HA CYS A 47 10.740 4.416 6.187 1.00 0.87 H new ATOM 0 HB2 CYS A 47 9.501 3.197 4.478 1.00 0.86 H new ATOM 0 HB3 CYS A 47 10.662 1.887 4.555 1.00 0.86 H new ATOM 0 HG CYS A 47 8.339 1.086 5.978 1.00 1.15 H new ATOM 683 N VAL A 48 12.058 3.030 7.799 1.00 1.35 N ATOM 684 CA VAL A 48 12.964 2.427 8.761 1.00 1.80 C ATOM 685 C VAL A 48 12.216 2.176 10.072 1.00 1.75 C ATOM 686 O VAL A 48 12.693 2.548 11.144 1.00 2.16 O ATOM 687 CB VAL A 48 14.202 3.310 8.939 1.00 2.26 C ATOM 688 CG1 VAL A 48 13.826 4.667 9.537 1.00 2.47 C ATOM 689 CG2 VAL A 48 15.258 2.607 9.793 1.00 3.31 C ATOM 0 H VAL A 48 11.241 3.484 8.208 1.00 1.35 H new ATOM 0 HA VAL A 48 13.318 1.462 8.399 1.00 1.80 H new ATOM 0 HB VAL A 48 14.633 3.487 7.953 1.00 2.26 H new ATOM 0 HG11 VAL A 48 14.723 5.275 9.653 1.00 2.47 H new ATOM 0 HG12 VAL A 48 13.127 5.176 8.874 1.00 2.47 H new ATOM 0 HG13 VAL A 48 13.360 4.519 10.511 1.00 2.47 H new ATOM 0 HG21 VAL A 48 16.127 3.256 9.904 1.00 3.31 H new ATOM 0 HG22 VAL A 48 14.842 2.386 10.776 1.00 3.31 H new ATOM 0 HG23 VAL A 48 15.558 1.678 9.308 1.00 3.31 H new ATOM 699 N GLY A 49 11.058 1.548 9.944 1.00 1.60 N ATOM 700 CA GLY A 49 10.239 1.243 11.105 1.00 1.83 C ATOM 701 C GLY A 49 9.577 2.508 11.658 1.00 1.40 C ATOM 702 O GLY A 49 9.898 2.949 12.760 1.00 1.43 O ATOM 0 H GLY A 49 10.666 1.241 9.054 1.00 1.60 H new ATOM 0 HA2 GLY A 49 9.473 0.517 10.833 1.00 1.83 H new ATOM 0 HA3 GLY A 49 10.855 0.783 11.878 1.00 1.83 H new ATOM 706 N CYS A 50 8.667 3.055 10.866 1.00 1.26 N ATOM 707 CA CYS A 50 7.959 4.260 11.262 1.00 1.06 C ATOM 708 C CYS A 50 6.466 3.932 11.349 1.00 1.31 C ATOM 709 O CYS A 50 5.661 4.783 11.726 1.00 1.93 O ATOM 710 CB CYS A 50 8.232 5.419 10.302 1.00 1.09 C ATOM 711 SG CYS A 50 6.737 6.191 9.583 1.00 0.97 S ATOM 0 H CYS A 50 8.404 2.686 9.952 1.00 1.26 H new ATOM 0 HA CYS A 50 8.317 4.591 12.237 1.00 1.06 H new ATOM 0 HB2 CYS A 50 8.800 6.184 10.831 1.00 1.09 H new ATOM 0 HB3 CYS A 50 8.863 5.058 9.490 1.00 1.09 H new ATOM 0 HG CYS A 50 5.694 5.845 10.277 1.00 0.97 H new ATOM 716 N LYS A 51 6.142 2.697 10.996 1.00 2.58 N ATOM 717 CA LYS A 51 4.761 2.247 11.029 1.00 3.03 C ATOM 718 C LYS A 51 3.877 3.271 10.315 1.00 2.71 C ATOM 719 O LYS A 51 4.013 3.480 9.109 1.00 4.50 O ATOM 720 CB LYS A 51 4.327 1.959 12.468 1.00 3.51 C ATOM 721 CG LYS A 51 5.003 0.693 13.001 1.00 4.75 C ATOM 722 CD LYS A 51 5.710 0.967 14.329 1.00 5.39 C ATOM 723 CE LYS A 51 7.147 1.438 14.098 1.00 6.49 C ATOM 724 NZ LYS A 51 7.377 2.743 14.759 1.00 6.96 N ATOM 0 H LYS A 51 6.812 1.994 10.686 1.00 2.58 H new ATOM 0 HA LYS A 51 4.655 1.305 10.492 1.00 3.03 H new ATOM 0 HB2 LYS A 51 4.580 2.807 13.105 1.00 3.51 H new ATOM 0 HB3 LYS A 51 3.244 1.842 12.509 1.00 3.51 H new ATOM 0 HG2 LYS A 51 4.259 -0.092 13.136 1.00 4.75 H new ATOM 0 HG3 LYS A 51 5.724 0.326 12.270 1.00 4.75 H new ATOM 0 HD2 LYS A 51 5.161 1.725 14.888 1.00 5.39 H new ATOM 0 HD3 LYS A 51 5.713 0.062 14.937 1.00 5.39 H new ATOM 0 HE2 LYS A 51 7.846 0.698 14.488 1.00 6.49 H new ATOM 0 HE3 LYS A 51 7.340 1.526 13.029 1.00 6.49 H new ATOM 0 HZ1 LYS A 51 8.194 3.215 14.321 1.00 6.96 H new ATOM 0 HZ2 LYS A 51 6.533 3.341 14.650 1.00 6.96 H new ATOM 0 HZ3 LYS A 51 7.566 2.591 15.770 1.00 6.96 H new ATOM 738 N ARG A 52 2.992 3.884 11.088 1.00 1.20 N ATOM 739 CA ARG A 52 2.087 4.882 10.543 1.00 1.15 C ATOM 740 C ARG A 52 1.061 4.220 9.622 1.00 1.13 C ATOM 741 O ARG A 52 -0.143 4.313 9.859 1.00 2.11 O ATOM 742 CB ARG A 52 2.852 5.951 9.759 1.00 1.90 C ATOM 743 CG ARG A 52 2.774 7.307 10.463 1.00 2.47 C ATOM 744 CD ARG A 52 3.854 7.428 11.542 1.00 3.32 C ATOM 745 NE ARG A 52 3.489 6.603 12.716 1.00 4.05 N ATOM 746 CZ ARG A 52 2.488 6.895 13.556 1.00 4.39 C ATOM 747 NH1 ARG A 52 1.744 7.992 13.359 1.00 4.31 N ATOM 748 NH2 ARG A 52 2.229 6.089 14.596 1.00 5.46 N ATOM 0 H ARG A 52 2.882 3.709 12.087 1.00 1.20 H new ATOM 0 HA ARG A 52 1.576 5.358 11.380 1.00 1.15 H new ATOM 0 HB2 ARG A 52 3.895 5.652 9.652 1.00 1.90 H new ATOM 0 HB3 ARG A 52 2.439 6.035 8.754 1.00 1.90 H new ATOM 0 HG2 ARG A 52 2.893 8.107 9.733 1.00 2.47 H new ATOM 0 HG3 ARG A 52 1.789 7.431 10.914 1.00 2.47 H new ATOM 0 HD2 ARG A 52 4.816 7.104 11.144 1.00 3.32 H new ATOM 0 HD3 ARG A 52 3.967 8.470 11.840 1.00 3.32 H new ATOM 0 HE ARG A 52 4.034 5.760 12.896 1.00 4.05 H new ATOM 0 HH11 ARG A 52 1.940 8.606 12.568 1.00 4.31 H new ATOM 0 HH12 ARG A 52 0.982 8.213 14.000 1.00 4.31 H new ATOM 0 HH21 ARG A 52 2.795 5.254 14.747 1.00 5.46 H new ATOM 0 HH22 ARG A 52 1.467 6.311 15.236 1.00 5.46 H new ATOM 762 N CYS A 53 1.574 3.566 8.590 1.00 1.05 N ATOM 763 CA CYS A 53 0.716 2.889 7.631 1.00 0.83 C ATOM 764 C CYS A 53 -0.050 1.788 8.367 1.00 1.08 C ATOM 765 O CYS A 53 0.339 0.622 8.327 1.00 2.44 O ATOM 766 CB CYS A 53 1.515 2.337 6.449 1.00 0.76 C ATOM 767 SG CYS A 53 2.910 1.246 6.909 1.00 1.07 S ATOM 0 H CYS A 53 2.573 3.490 8.397 1.00 1.05 H new ATOM 0 HA CYS A 53 0.008 3.600 7.205 1.00 0.83 H new ATOM 0 HB2 CYS A 53 0.838 1.783 5.798 1.00 0.76 H new ATOM 0 HB3 CYS A 53 1.903 3.174 5.868 1.00 0.76 H new ATOM 0 HG CYS A 53 3.631 1.826 7.822 1.00 1.07 H new ATOM 772 N GLU A 54 -1.126 2.197 9.022 1.00 1.07 N ATOM 773 CA GLU A 54 -1.952 1.260 9.765 1.00 1.16 C ATOM 774 C GLU A 54 -3.362 1.209 9.174 1.00 1.18 C ATOM 775 O GLU A 54 -4.348 1.267 9.907 1.00 1.61 O ATOM 776 CB GLU A 54 -1.992 1.624 11.251 1.00 1.41 C ATOM 777 CG GLU A 54 -2.077 0.368 12.120 1.00 2.03 C ATOM 778 CD GLU A 54 -1.969 0.721 13.606 1.00 2.38 C ATOM 779 OE1 GLU A 54 -2.480 1.802 13.970 1.00 2.88 O ATOM 780 OE2 GLU A 54 -1.378 -0.096 14.343 1.00 3.33 O ATOM 0 H GLU A 54 -1.445 3.165 9.054 1.00 1.07 H new ATOM 0 HA GLU A 54 -1.509 0.268 9.679 1.00 1.16 H new ATOM 0 HB2 GLU A 54 -1.100 2.193 11.514 1.00 1.41 H new ATOM 0 HB3 GLU A 54 -2.850 2.266 11.449 1.00 1.41 H new ATOM 0 HG2 GLU A 54 -3.020 -0.146 11.932 1.00 2.03 H new ATOM 0 HG3 GLU A 54 -1.278 -0.322 11.847 1.00 2.03 H new ATOM 787 N THR A 55 -3.412 1.102 7.855 1.00 0.89 N ATOM 788 CA THR A 55 -4.685 1.042 7.157 1.00 0.93 C ATOM 789 C THR A 55 -4.477 0.622 5.701 1.00 1.18 C ATOM 790 O THR A 55 -5.025 1.239 4.788 1.00 2.27 O ATOM 791 CB THR A 55 -5.369 2.404 7.304 1.00 1.11 C ATOM 792 OG1 THR A 55 -6.589 2.259 6.582 1.00 2.21 O ATOM 793 CG2 THR A 55 -4.625 3.516 6.561 1.00 1.10 C ATOM 0 H THR A 55 -2.592 1.055 7.251 1.00 0.89 H new ATOM 0 HA THR A 55 -5.338 0.284 7.591 1.00 0.93 H new ATOM 0 HB THR A 55 -5.444 2.661 8.361 1.00 1.11 H new ATOM 0 HG1 THR A 55 -7.276 2.832 6.982 1.00 2.21 H new ATOM 0 HG21 THR A 55 -5.152 4.460 6.698 1.00 1.10 H new ATOM 0 HG22 THR A 55 -3.613 3.604 6.957 1.00 1.10 H new ATOM 0 HG23 THR A 55 -4.579 3.276 5.499 1.00 1.10 H new ATOM 801 N ALA A 56 -3.683 -0.425 5.529 1.00 0.87 N ATOM 802 CA ALA A 56 -3.395 -0.935 4.200 1.00 0.98 C ATOM 803 C ALA A 56 -4.710 -1.189 3.459 1.00 1.16 C ATOM 804 O ALA A 56 -4.836 -0.858 2.281 1.00 2.32 O ATOM 805 CB ALA A 56 -2.536 -2.196 4.311 1.00 1.21 C ATOM 0 H ALA A 56 -3.230 -0.934 6.288 1.00 0.87 H new ATOM 0 HA ALA A 56 -2.828 -0.204 3.624 1.00 0.98 H new ATOM 0 HB1 ALA A 56 -2.320 -2.578 3.313 1.00 1.21 H new ATOM 0 HB2 ALA A 56 -1.601 -1.956 4.818 1.00 1.21 H new ATOM 0 HB3 ALA A 56 -3.074 -2.953 4.881 1.00 1.21 H new ATOM 811 N CYS A 57 -5.654 -1.774 4.180 1.00 0.76 N ATOM 812 CA CYS A 57 -6.955 -2.075 3.607 1.00 0.76 C ATOM 813 C CYS A 57 -7.760 -2.874 4.635 1.00 1.03 C ATOM 814 O CYS A 57 -7.188 -3.495 5.529 1.00 1.29 O ATOM 815 CB CYS A 57 -6.828 -2.822 2.278 1.00 0.63 C ATOM 816 SG CYS A 57 -7.658 -2.016 0.861 1.00 0.68 S ATOM 0 H CYS A 57 -5.544 -2.048 5.156 1.00 0.76 H new ATOM 0 HA CYS A 57 -7.478 -1.146 3.379 1.00 0.76 H new ATOM 0 HB2 CYS A 57 -5.770 -2.938 2.043 1.00 0.63 H new ATOM 0 HB3 CYS A 57 -7.240 -3.824 2.400 1.00 0.63 H new ATOM 0 HG CYS A 57 -7.483 -2.733 -0.209 1.00 0.68 H new ATOM 821 N PRO A 58 -9.109 -2.830 4.468 1.00 1.31 N ATOM 822 CA PRO A 58 -9.998 -3.542 5.371 1.00 1.62 C ATOM 823 C PRO A 58 -9.977 -5.045 5.089 1.00 1.50 C ATOM 824 O PRO A 58 -11.020 -5.650 4.846 1.00 2.46 O ATOM 825 CB PRO A 58 -11.365 -2.916 5.151 1.00 2.16 C ATOM 826 CG PRO A 58 -11.286 -2.202 3.811 1.00 2.24 C ATOM 827 CD PRO A 58 -9.821 -2.105 3.421 1.00 1.66 C ATOM 0 HA PRO A 58 -9.697 -3.453 6.415 1.00 1.62 H new ATOM 0 HB2 PRO A 58 -12.146 -3.676 5.143 1.00 2.16 H new ATOM 0 HB3 PRO A 58 -11.608 -2.218 5.952 1.00 2.16 H new ATOM 0 HG2 PRO A 58 -11.847 -2.749 3.053 1.00 2.24 H new ATOM 0 HG3 PRO A 58 -11.729 -1.209 3.881 1.00 2.24 H new ATOM 0 HD2 PRO A 58 -9.642 -2.548 2.441 1.00 1.66 H new ATOM 0 HD3 PRO A 58 -9.494 -1.067 3.366 1.00 1.66 H new ATOM 835 N THR A 59 -8.777 -5.607 5.131 1.00 1.48 N ATOM 836 CA THR A 59 -8.606 -7.028 4.884 1.00 1.57 C ATOM 837 C THR A 59 -9.118 -7.391 3.488 1.00 1.49 C ATOM 838 O THR A 59 -9.186 -6.536 2.606 1.00 2.86 O ATOM 839 CB THR A 59 -9.311 -7.792 6.007 1.00 1.95 C ATOM 840 OG1 THR A 59 -8.982 -7.059 7.184 1.00 2.50 O ATOM 841 CG2 THR A 59 -8.702 -9.175 6.246 1.00 2.71 C ATOM 0 H THR A 59 -7.914 -5.103 5.333 1.00 1.48 H new ATOM 0 HA THR A 59 -7.552 -7.307 4.893 1.00 1.57 H new ATOM 0 HB THR A 59 -10.369 -7.898 5.766 1.00 1.95 H new ATOM 0 HG1 THR A 59 -9.400 -7.484 7.962 1.00 2.50 H new ATOM 0 HG21 THR A 59 -9.239 -9.675 7.052 1.00 2.71 H new ATOM 0 HG22 THR A 59 -8.780 -9.769 5.336 1.00 2.71 H new ATOM 0 HG23 THR A 59 -7.653 -9.068 6.521 1.00 2.71 H new ATOM 849 N ASP A 60 -9.464 -8.661 3.331 1.00 1.50 N ATOM 850 CA ASP A 60 -9.967 -9.147 2.059 1.00 1.66 C ATOM 851 C ASP A 60 -8.787 -9.496 1.149 1.00 1.36 C ATOM 852 O ASP A 60 -8.791 -10.537 0.492 1.00 1.72 O ATOM 853 CB ASP A 60 -10.808 -8.080 1.354 1.00 1.82 C ATOM 854 CG ASP A 60 -12.023 -8.613 0.593 1.00 2.71 C ATOM 855 OD1 ASP A 60 -12.814 -9.344 1.228 1.00 3.54 O ATOM 856 OD2 ASP A 60 -12.133 -8.279 -0.606 1.00 3.24 O ATOM 0 H ASP A 60 -9.405 -9.367 4.065 1.00 1.50 H new ATOM 0 HA ASP A 60 -10.586 -10.023 2.254 1.00 1.66 H new ATOM 0 HB2 ASP A 60 -11.151 -7.360 2.097 1.00 1.82 H new ATOM 0 HB3 ASP A 60 -10.170 -7.539 0.656 1.00 1.82 H new ATOM 861 N PHE A 61 -7.806 -8.606 1.138 1.00 0.97 N ATOM 862 CA PHE A 61 -6.621 -8.808 0.319 1.00 1.11 C ATOM 863 C PHE A 61 -5.409 -9.158 1.185 1.00 1.27 C ATOM 864 O PHE A 61 -4.983 -10.311 1.224 1.00 1.71 O ATOM 865 CB PHE A 61 -6.350 -7.489 -0.406 1.00 1.04 C ATOM 866 CG PHE A 61 -6.711 -7.511 -1.893 1.00 1.21 C ATOM 867 CD1 PHE A 61 -6.192 -8.472 -2.704 1.00 2.22 C ATOM 868 CD2 PHE A 61 -7.549 -6.571 -2.403 1.00 2.36 C ATOM 869 CE1 PHE A 61 -6.526 -8.493 -4.083 1.00 2.50 C ATOM 870 CE2 PHE A 61 -7.884 -6.591 -3.784 1.00 2.54 C ATOM 871 CZ PHE A 61 -7.365 -7.553 -4.595 1.00 1.91 C ATOM 0 H PHE A 61 -7.806 -7.743 1.682 1.00 0.97 H new ATOM 0 HA PHE A 61 -6.785 -9.630 -0.378 1.00 1.11 H new ATOM 0 HB2 PHE A 61 -6.914 -6.695 0.083 1.00 1.04 H new ATOM 0 HB3 PHE A 61 -5.294 -7.240 -0.303 1.00 1.04 H new ATOM 0 HD1 PHE A 61 -5.526 -9.219 -2.298 1.00 2.22 H new ATOM 0 HD2 PHE A 61 -7.961 -5.808 -1.759 1.00 2.36 H new ATOM 0 HE1 PHE A 61 -6.114 -9.256 -4.726 1.00 2.50 H new ATOM 0 HE2 PHE A 61 -8.550 -5.844 -4.190 1.00 2.54 H new ATOM 0 HZ PHE A 61 -7.619 -7.570 -5.645 1.00 1.91 H new ATOM 881 N LEU A 62 -4.890 -8.142 1.859 1.00 1.11 N ATOM 882 CA LEU A 62 -3.736 -8.329 2.722 1.00 1.36 C ATOM 883 C LEU A 62 -4.085 -9.328 3.825 1.00 1.30 C ATOM 884 O LEU A 62 -4.857 -10.260 3.602 1.00 1.79 O ATOM 885 CB LEU A 62 -3.237 -6.981 3.247 1.00 1.92 C ATOM 886 CG LEU A 62 -4.073 -6.343 4.359 1.00 1.44 C ATOM 887 CD1 LEU A 62 -3.216 -6.054 5.592 1.00 2.34 C ATOM 888 CD2 LEU A 62 -4.793 -5.091 3.853 1.00 2.57 C ATOM 0 H LEU A 62 -5.247 -7.187 1.825 1.00 1.11 H new ATOM 0 HA LEU A 62 -2.904 -8.754 2.160 1.00 1.36 H new ATOM 0 HB2 LEU A 62 -2.219 -7.111 3.614 1.00 1.92 H new ATOM 0 HB3 LEU A 62 -3.188 -6.283 2.411 1.00 1.92 H new ATOM 0 HG LEU A 62 -4.841 -7.055 4.662 1.00 1.44 H new ATOM 0 HD11 LEU A 62 -3.834 -5.601 6.367 1.00 2.34 H new ATOM 0 HD12 LEU A 62 -2.790 -6.985 5.966 1.00 2.34 H new ATOM 0 HD13 LEU A 62 -2.411 -5.369 5.324 1.00 2.34 H new ATOM 0 HD21 LEU A 62 -5.380 -4.657 4.662 1.00 2.57 H new ATOM 0 HD22 LEU A 62 -4.059 -4.364 3.507 1.00 2.57 H new ATOM 0 HD23 LEU A 62 -5.454 -5.359 3.029 1.00 2.57 H new ATOM 900 N SER A 63 -3.502 -9.099 4.993 1.00 2.33 N ATOM 901 CA SER A 63 -3.743 -9.968 6.133 1.00 2.90 C ATOM 902 C SER A 63 -3.125 -11.345 5.880 1.00 1.87 C ATOM 903 O SER A 63 -3.752 -12.370 6.147 1.00 2.41 O ATOM 904 CB SER A 63 -5.240 -10.103 6.417 1.00 4.35 C ATOM 905 OG SER A 63 -5.860 -8.837 6.628 1.00 6.02 O ATOM 0 H SER A 63 -2.864 -8.324 5.174 1.00 2.33 H new ATOM 0 HA SER A 63 -3.274 -9.520 7.009 1.00 2.90 H new ATOM 0 HB2 SER A 63 -5.723 -10.609 5.581 1.00 4.35 H new ATOM 0 HB3 SER A 63 -5.387 -10.730 7.297 1.00 4.35 H new ATOM 0 HG SER A 63 -6.028 -8.711 7.585 1.00 6.02 H new ATOM 911 N ILE A 64 -1.903 -11.326 5.369 1.00 1.73 N ATOM 912 CA ILE A 64 -1.193 -12.560 5.078 1.00 2.19 C ATOM 913 C ILE A 64 0.141 -12.565 5.826 1.00 1.66 C ATOM 914 O ILE A 64 0.387 -13.436 6.659 1.00 1.95 O ATOM 915 CB ILE A 64 -1.052 -12.753 3.567 1.00 3.71 C ATOM 916 CG1 ILE A 64 -2.377 -12.481 2.852 1.00 4.62 C ATOM 917 CG2 ILE A 64 -0.500 -14.141 3.240 1.00 4.72 C ATOM 918 CD1 ILE A 64 -2.147 -12.152 1.376 1.00 6.03 C ATOM 0 H ILE A 64 -1.386 -10.475 5.149 1.00 1.73 H new ATOM 0 HA ILE A 64 -1.761 -13.419 5.434 1.00 2.19 H new ATOM 0 HB ILE A 64 -0.331 -12.024 3.197 1.00 3.71 H new ATOM 0 HG12 ILE A 64 -3.026 -13.353 2.937 1.00 4.62 H new ATOM 0 HG13 ILE A 64 -2.892 -11.652 3.337 1.00 4.62 H new ATOM 0 HG21 ILE A 64 -0.410 -14.251 2.159 1.00 4.72 H new ATOM 0 HG22 ILE A 64 0.481 -14.260 3.700 1.00 4.72 H new ATOM 0 HG23 ILE A 64 -1.177 -14.902 3.627 1.00 4.72 H new ATOM 0 HD11 ILE A 64 -3.105 -11.963 0.892 1.00 6.03 H new ATOM 0 HD12 ILE A 64 -1.518 -11.265 1.295 1.00 6.03 H new ATOM 0 HD13 ILE A 64 -1.654 -12.993 0.888 1.00 6.03 H new ATOM 930 N ARG A 65 0.968 -11.580 5.503 1.00 1.36 N ATOM 931 CA ARG A 65 2.271 -11.461 6.134 1.00 1.08 C ATOM 932 C ARG A 65 2.243 -10.368 7.206 1.00 1.34 C ATOM 933 O ARG A 65 2.340 -9.183 6.891 1.00 2.62 O ATOM 934 CB ARG A 65 3.353 -11.128 5.105 1.00 1.14 C ATOM 935 CG ARG A 65 4.055 -12.397 4.618 1.00 1.59 C ATOM 936 CD ARG A 65 3.108 -13.260 3.782 1.00 2.24 C ATOM 937 NE ARG A 65 3.339 -14.693 4.074 1.00 2.86 N ATOM 938 CZ ARG A 65 4.372 -15.400 3.595 1.00 3.07 C ATOM 939 NH1 ARG A 65 5.275 -14.812 2.799 1.00 3.31 N ATOM 940 NH2 ARG A 65 4.502 -16.696 3.914 1.00 3.85 N ATOM 0 H ARG A 65 0.760 -10.858 4.813 1.00 1.36 H new ATOM 0 HA ARG A 65 2.506 -12.421 6.594 1.00 1.08 H new ATOM 0 HB2 ARG A 65 2.906 -10.607 4.258 1.00 1.14 H new ATOM 0 HB3 ARG A 65 4.084 -10.450 5.547 1.00 1.14 H new ATOM 0 HG2 ARG A 65 4.928 -12.129 4.024 1.00 1.59 H new ATOM 0 HG3 ARG A 65 4.415 -12.969 5.473 1.00 1.59 H new ATOM 0 HD2 ARG A 65 2.073 -12.998 4.002 1.00 2.24 H new ATOM 0 HD3 ARG A 65 3.267 -13.066 2.721 1.00 2.24 H new ATOM 0 HE ARG A 65 2.670 -15.172 4.677 1.00 2.86 H new ATOM 0 HH11 ARG A 65 5.177 -13.826 2.557 1.00 3.31 H new ATOM 0 HH12 ARG A 65 6.061 -15.350 2.435 1.00 3.31 H new ATOM 0 HH21 ARG A 65 3.815 -17.143 4.521 1.00 3.85 H new ATOM 0 HH22 ARG A 65 5.288 -17.235 3.550 1.00 3.85 H new ATOM 954 N VAL A 66 2.111 -10.807 8.448 1.00 1.36 N ATOM 955 CA VAL A 66 2.069 -9.883 9.568 1.00 1.61 C ATOM 956 C VAL A 66 3.345 -9.039 9.575 1.00 1.56 C ATOM 957 O VAL A 66 4.421 -9.532 9.241 1.00 2.05 O ATOM 958 CB VAL A 66 1.853 -10.651 10.874 1.00 2.32 C ATOM 959 CG1 VAL A 66 2.040 -9.735 12.086 1.00 3.29 C ATOM 960 CG2 VAL A 66 0.476 -11.318 10.897 1.00 3.13 C ATOM 0 H VAL A 66 2.032 -11.791 8.704 1.00 1.36 H new ATOM 0 HA VAL A 66 1.227 -9.199 9.467 1.00 1.61 H new ATOM 0 HB VAL A 66 2.606 -11.437 10.929 1.00 2.32 H new ATOM 0 HG11 VAL A 66 1.881 -10.305 13.001 1.00 3.29 H new ATOM 0 HG12 VAL A 66 3.052 -9.329 12.083 1.00 3.29 H new ATOM 0 HG13 VAL A 66 1.321 -8.917 12.039 1.00 3.29 H new ATOM 0 HG21 VAL A 66 0.348 -11.857 11.836 1.00 3.13 H new ATOM 0 HG22 VAL A 66 -0.299 -10.556 10.808 1.00 3.13 H new ATOM 0 HG23 VAL A 66 0.396 -12.016 10.064 1.00 3.13 H new ATOM 970 N TYR A 67 3.182 -7.781 9.959 1.00 1.46 N ATOM 971 CA TYR A 67 4.308 -6.864 10.013 1.00 1.70 C ATOM 972 C TYR A 67 4.154 -5.874 11.170 1.00 1.81 C ATOM 973 O TYR A 67 4.869 -5.962 12.167 1.00 2.37 O ATOM 974 CB TYR A 67 4.289 -6.093 8.693 1.00 2.00 C ATOM 975 CG TYR A 67 5.472 -6.403 7.773 1.00 2.26 C ATOM 976 CD1 TYR A 67 6.662 -5.723 7.929 1.00 3.37 C ATOM 977 CD2 TYR A 67 5.348 -7.363 6.789 1.00 2.34 C ATOM 978 CE1 TYR A 67 7.776 -6.014 7.063 1.00 3.89 C ATOM 979 CE2 TYR A 67 6.462 -7.654 5.925 1.00 2.75 C ATOM 980 CZ TYR A 67 7.621 -6.965 6.103 1.00 3.28 C ATOM 981 OH TYR A 67 8.673 -7.241 5.287 1.00 3.91 O ATOM 0 H TYR A 67 2.288 -7.376 10.235 1.00 1.46 H new ATOM 0 HA TYR A 67 5.239 -7.410 10.165 1.00 1.70 H new ATOM 0 HB2 TYR A 67 3.363 -6.320 8.165 1.00 2.00 H new ATOM 0 HB3 TYR A 67 4.280 -5.025 8.908 1.00 2.00 H new ATOM 0 HD1 TYR A 67 6.759 -4.973 8.700 1.00 3.37 H new ATOM 0 HD2 TYR A 67 4.416 -7.895 6.667 1.00 2.34 H new ATOM 0 HE1 TYR A 67 8.713 -5.489 7.174 1.00 3.89 H new ATOM 0 HE2 TYR A 67 6.379 -8.404 5.152 1.00 2.75 H new ATOM 0 HH TYR A 67 8.418 -7.941 4.651 1.00 3.91 H new ATOM 991 N LEU A 68 3.215 -4.954 10.999 1.00 1.60 N ATOM 992 CA LEU A 68 2.958 -3.950 12.016 1.00 1.80 C ATOM 993 C LEU A 68 3.054 -4.595 13.400 1.00 2.36 C ATOM 994 O LEU A 68 2.228 -5.432 13.758 1.00 3.10 O ATOM 995 CB LEU A 68 1.622 -3.253 11.754 1.00 1.83 C ATOM 996 CG LEU A 68 1.530 -2.443 10.459 1.00 1.86 C ATOM 997 CD1 LEU A 68 0.086 -2.023 10.178 1.00 3.27 C ATOM 998 CD2 LEU A 68 2.480 -1.245 10.494 1.00 1.83 C ATOM 0 H LEU A 68 2.623 -4.884 10.171 1.00 1.60 H new ATOM 0 HA LEU A 68 3.714 -3.166 11.977 1.00 1.80 H new ATOM 0 HB2 LEU A 68 0.837 -4.009 11.743 1.00 1.83 H new ATOM 0 HB3 LEU A 68 1.412 -2.587 12.591 1.00 1.83 H new ATOM 0 HG LEU A 68 1.846 -3.080 9.633 1.00 1.86 H new ATOM 0 HD11 LEU A 68 0.048 -1.449 9.252 1.00 3.27 H new ATOM 0 HD12 LEU A 68 -0.539 -2.911 10.080 1.00 3.27 H new ATOM 0 HD13 LEU A 68 -0.281 -1.410 11.001 1.00 3.27 H new ATOM 0 HD21 LEU A 68 2.395 -0.686 9.562 1.00 1.83 H new ATOM 0 HD22 LEU A 68 2.218 -0.597 11.331 1.00 1.83 H new ATOM 0 HD23 LEU A 68 3.505 -1.597 10.614 1.00 1.83 H new