USER MOD reduce.3.24.130724 H: found=0, std=0, add=331, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 329 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 32 CYS SG : rot 178:sc= -1.55 USER MOD Set 1.2: A 35 CYS SG : rot -59:sc= -2.77! USER MOD Set 1.3: A 51 HIS : no HE2:sc= -5.54! K(o=-14!,f=-11) USER MOD Set 1.4: A 55 ASN : amide:sc= -3.76! K(o=-14!,f=-8.2) USER MOD Set 1.5: A 56 HIS : no HD1:sc= -0.13 K(o=-14,f=-8.2) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=-0.24) USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 ASN : amide:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 47 ASN : amide:sc= 0 X(o=0,f=-0.089) USER MOD Single : A 49 SER OG : rot 171:sc= -0.0063 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 77 N LYS A 9 -3.614 -1.929 1.194 1.00 0.00 N ATOM 78 CA LYS A 9 -3.086 -0.925 0.277 1.00 0.00 C ATOM 79 C LYS A 9 -2.370 0.185 1.040 1.00 0.00 C ATOM 80 O LYS A 9 -1.688 1.020 0.446 1.00 0.00 O ATOM 81 CB LYS A 9 -4.216 -0.331 -0.568 1.00 0.00 C ATOM 82 CG LYS A 9 -3.761 0.163 -1.930 1.00 0.00 C ATOM 83 CD LYS A 9 -3.413 -0.991 -2.854 1.00 0.00 C ATOM 84 CE LYS A 9 -4.620 -1.442 -3.662 1.00 0.00 C ATOM 85 NZ LYS A 9 -4.532 -2.881 -4.035 1.00 0.00 N ATOM 0 HA LYS A 9 -2.367 -1.412 -0.381 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -4.991 -1.085 -0.705 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -4.669 0.497 -0.023 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -4.549 0.766 -2.381 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -2.892 0.810 -1.812 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -2.614 -0.688 -3.530 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -3.034 -1.827 -2.267 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -5.528 -1.272 -3.084 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -4.699 -0.837 -4.565 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -5.373 -3.149 -4.585 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -3.679 -3.039 -4.608 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -4.482 -3.461 -3.173 1.00 0.00 H new ATOM 99 N VAL A 10 -2.529 0.188 2.360 1.00 0.00 N ATOM 100 CA VAL A 10 -1.896 1.194 3.204 1.00 0.00 C ATOM 101 C VAL A 10 -0.382 1.014 3.231 1.00 0.00 C ATOM 102 O VAL A 10 0.344 1.860 3.754 1.00 0.00 O ATOM 103 CB VAL A 10 -2.435 1.137 4.646 1.00 0.00 C ATOM 104 CG1 VAL A 10 -1.881 -0.077 5.375 1.00 0.00 C ATOM 105 CG2 VAL A 10 -2.096 2.419 5.392 1.00 0.00 C ATOM 0 H VAL A 10 -3.091 -0.495 2.868 1.00 0.00 H new ATOM 0 HA VAL A 10 -2.136 2.166 2.773 1.00 0.00 H new ATOM 0 HB VAL A 10 -3.520 1.043 4.607 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -2.273 -0.101 6.392 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -2.180 -0.984 4.850 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -0.793 -0.017 5.406 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -2.484 2.362 6.409 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -1.014 2.546 5.423 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.547 3.269 4.879 1.00 0.00 H new ATOM 115 N TRP A 11 0.087 -0.092 2.666 1.00 0.00 N ATOM 116 CA TRP A 11 1.515 -0.383 2.625 1.00 0.00 C ATOM 117 C TRP A 11 2.180 0.319 1.446 1.00 0.00 C ATOM 118 O TRP A 11 3.394 0.528 1.439 1.00 0.00 O ATOM 119 CB TRP A 11 1.747 -1.892 2.534 1.00 0.00 C ATOM 120 CG TRP A 11 1.159 -2.654 3.682 1.00 0.00 C ATOM 121 CD1 TRP A 11 0.271 -3.689 3.610 1.00 0.00 C ATOM 122 CD2 TRP A 11 1.416 -2.440 5.074 1.00 0.00 C ATOM 123 NE1 TRP A 11 -0.040 -4.131 4.873 1.00 0.00 N ATOM 124 CE2 TRP A 11 0.650 -3.382 5.789 1.00 0.00 C ATOM 125 CE3 TRP A 11 2.220 -1.546 5.786 1.00 0.00 C ATOM 126 CZ2 TRP A 11 0.665 -3.452 7.180 1.00 0.00 C ATOM 127 CZ3 TRP A 11 2.233 -1.616 7.166 1.00 0.00 C ATOM 128 CH2 TRP A 11 1.461 -2.564 7.851 1.00 0.00 C ATOM 0 H TRP A 11 -0.501 -0.802 2.230 1.00 0.00 H new ATOM 0 HA TRP A 11 1.963 -0.009 3.546 1.00 0.00 H new ATOM 0 HB2 TRP A 11 1.318 -2.263 1.603 1.00 0.00 H new ATOM 0 HB3 TRP A 11 2.819 -2.085 2.490 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -0.128 -4.100 2.694 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -0.681 -4.893 5.093 1.00 0.00 H new ATOM 0 HE3 TRP A 11 2.820 -0.813 5.267 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 0.070 -4.181 7.710 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 2.849 -0.928 7.726 1.00 0.00 H new ATOM 0 HH2 TRP A 11 1.495 -2.594 8.930 1.00 0.00 H new ATOM 139 N LYS A 12 1.379 0.681 0.451 1.00 0.00 N ATOM 140 CA LYS A 12 1.889 1.361 -0.734 1.00 0.00 C ATOM 141 C LYS A 12 2.469 2.725 -0.371 1.00 0.00 C ATOM 142 O LYS A 12 3.423 3.190 -0.995 1.00 0.00 O ATOM 143 CB LYS A 12 0.776 1.528 -1.771 1.00 0.00 C ATOM 144 CG LYS A 12 0.634 0.341 -2.707 1.00 0.00 C ATOM 145 CD LYS A 12 0.176 -0.904 -1.965 1.00 0.00 C ATOM 146 CE LYS A 12 -0.012 -2.079 -2.911 1.00 0.00 C ATOM 147 NZ LYS A 12 1.269 -2.796 -3.168 1.00 0.00 N ATOM 0 H LYS A 12 0.373 0.515 0.441 1.00 0.00 H new ATOM 0 HA LYS A 12 2.684 0.749 -1.159 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -0.170 1.687 -1.254 1.00 0.00 H new ATOM 0 HB3 LYS A 12 0.972 2.424 -2.361 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -0.082 0.581 -3.494 1.00 0.00 H new ATOM 0 HG3 LYS A 12 1.589 0.144 -3.194 1.00 0.00 H new ATOM 0 HD2 LYS A 12 0.909 -1.164 -1.201 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -0.762 -0.697 -1.449 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -0.738 -2.773 -2.488 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -0.424 -1.723 -3.855 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 1.098 -3.590 -3.817 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 1.954 -2.141 -3.595 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 1.650 -3.158 -2.271 1.00 0.00 H new ATOM 161 N TYR A 13 1.888 3.359 0.641 1.00 0.00 N ATOM 162 CA TYR A 13 2.347 4.669 1.086 1.00 0.00 C ATOM 163 C TYR A 13 3.456 4.534 2.126 1.00 0.00 C ATOM 164 O TYR A 13 4.478 5.216 2.052 1.00 0.00 O ATOM 165 CB TYR A 13 1.182 5.470 1.669 1.00 0.00 C ATOM 166 CG TYR A 13 0.031 5.652 0.705 1.00 0.00 C ATOM 167 CD1 TYR A 13 0.144 6.499 -0.390 1.00 0.00 C ATOM 168 CD2 TYR A 13 -1.170 4.979 0.891 1.00 0.00 C ATOM 169 CE1 TYR A 13 -0.905 6.670 -1.273 1.00 0.00 C ATOM 170 CE2 TYR A 13 -2.224 5.142 0.013 1.00 0.00 C ATOM 171 CZ TYR A 13 -2.086 5.989 -1.068 1.00 0.00 C ATOM 172 OH TYR A 13 -3.134 6.155 -1.944 1.00 0.00 O ATOM 0 H TYR A 13 1.098 2.987 1.169 1.00 0.00 H new ATOM 0 HA TYR A 13 2.747 5.198 0.221 1.00 0.00 H new ATOM 0 HB2 TYR A 13 0.819 4.967 2.565 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.545 6.450 1.978 1.00 0.00 H new ATOM 0 HD1 TYR A 13 1.068 7.033 -0.554 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -1.282 4.317 1.737 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -0.800 7.333 -2.119 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.150 4.610 0.171 1.00 0.00 H new ATOM 0 HH TYR A 13 -3.891 5.603 -1.656 1.00 0.00 H new ATOM 182 N PHE A 14 3.246 3.648 3.093 1.00 0.00 N ATOM 183 CA PHE A 14 4.227 3.422 4.149 1.00 0.00 C ATOM 184 C PHE A 14 4.814 2.017 4.054 1.00 0.00 C ATOM 185 O PHE A 14 4.100 1.050 3.791 1.00 0.00 O ATOM 186 CB PHE A 14 3.585 3.627 5.523 1.00 0.00 C ATOM 187 CG PHE A 14 2.654 4.804 5.580 1.00 0.00 C ATOM 188 CD1 PHE A 14 1.421 4.761 4.950 1.00 0.00 C ATOM 189 CD2 PHE A 14 3.013 5.955 6.263 1.00 0.00 C ATOM 190 CE1 PHE A 14 0.562 5.842 5.001 1.00 0.00 C ATOM 191 CE2 PHE A 14 2.158 7.040 6.318 1.00 0.00 C ATOM 192 CZ PHE A 14 0.931 6.984 5.685 1.00 0.00 C ATOM 0 H PHE A 14 2.406 3.075 3.168 1.00 0.00 H new ATOM 0 HA PHE A 14 5.034 4.143 4.021 1.00 0.00 H new ATOM 0 HB2 PHE A 14 3.036 2.726 5.797 1.00 0.00 H new ATOM 0 HB3 PHE A 14 4.371 3.759 6.266 1.00 0.00 H new ATOM 0 HD1 PHE A 14 1.128 3.872 4.412 1.00 0.00 H new ATOM 0 HD2 PHE A 14 3.972 6.005 6.758 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -0.397 5.794 4.507 1.00 0.00 H new ATOM 0 HE2 PHE A 14 2.449 7.931 6.855 1.00 0.00 H new ATOM 0 HZ PHE A 14 0.262 7.831 5.725 1.00 0.00 H new ATOM 202 N GLY A 15 6.122 1.913 4.270 1.00 0.00 N ATOM 203 CA GLY A 15 6.784 0.623 4.204 1.00 0.00 C ATOM 204 C GLY A 15 6.229 -0.366 5.209 1.00 0.00 C ATOM 205 O GLY A 15 5.400 -0.011 6.047 1.00 0.00 O ATOM 0 H GLY A 15 6.735 2.699 4.489 1.00 0.00 H new ATOM 0 HA2 GLY A 15 6.677 0.214 3.199 1.00 0.00 H new ATOM 0 HA3 GLY A 15 7.851 0.756 4.382 1.00 0.00 H new ATOM 435 N ILE A 30 8.435 1.755 9.807 1.00 0.00 N ATOM 436 CA ILE A 30 7.421 2.346 8.943 1.00 0.00 C ATOM 437 C ILE A 30 7.557 3.864 8.894 1.00 0.00 C ATOM 438 O ILE A 30 7.680 4.520 9.929 1.00 0.00 O ATOM 439 CB ILE A 30 6.000 1.983 9.413 1.00 0.00 C ATOM 440 CG1 ILE A 30 5.955 0.533 9.899 1.00 0.00 C ATOM 441 CG2 ILE A 30 4.998 2.202 8.289 1.00 0.00 C ATOM 442 CD1 ILE A 30 5.928 -0.480 8.776 1.00 0.00 C ATOM 0 HA ILE A 30 7.580 1.938 7.945 1.00 0.00 H new ATOM 0 HB ILE A 30 5.731 2.634 10.245 1.00 0.00 H new ATOM 0 HG12 ILE A 30 6.824 0.342 10.529 1.00 0.00 H new ATOM 0 HG13 ILE A 30 5.072 0.395 10.523 1.00 0.00 H new ATOM 0 HG21 ILE A 30 3.998 1.941 8.637 1.00 0.00 H new ATOM 0 HG22 ILE A 30 5.015 3.249 7.985 1.00 0.00 H new ATOM 0 HG23 ILE A 30 5.262 1.573 7.439 1.00 0.00 H new ATOM 0 HD11 ILE A 30 5.897 -1.486 9.194 1.00 0.00 H new ATOM 0 HD12 ILE A 30 5.045 -0.316 8.159 1.00 0.00 H new ATOM 0 HD13 ILE A 30 6.823 -0.369 8.164 1.00 0.00 H new ATOM 454 N TYR A 31 7.531 4.416 7.687 1.00 0.00 N ATOM 455 CA TYR A 31 7.652 5.857 7.503 1.00 0.00 C ATOM 456 C TYR A 31 6.872 6.317 6.274 1.00 0.00 C ATOM 457 O TYR A 31 6.549 5.518 5.394 1.00 0.00 O ATOM 458 CB TYR A 31 9.122 6.254 7.365 1.00 0.00 C ATOM 459 CG TYR A 31 9.708 5.946 6.006 1.00 0.00 C ATOM 460 CD1 TYR A 31 10.049 4.646 5.652 1.00 0.00 C ATOM 461 CD2 TYR A 31 9.920 6.955 5.074 1.00 0.00 C ATOM 462 CE1 TYR A 31 10.585 4.361 4.412 1.00 0.00 C ATOM 463 CE2 TYR A 31 10.454 6.678 3.830 1.00 0.00 C ATOM 464 CZ TYR A 31 10.785 5.380 3.504 1.00 0.00 C ATOM 465 OH TYR A 31 11.318 5.099 2.267 1.00 0.00 O ATOM 0 H TYR A 31 7.427 3.887 6.821 1.00 0.00 H new ATOM 0 HA TYR A 31 7.232 6.346 8.382 1.00 0.00 H new ATOM 0 HB2 TYR A 31 9.221 7.322 7.560 1.00 0.00 H new ATOM 0 HB3 TYR A 31 9.703 5.735 8.128 1.00 0.00 H new ATOM 0 HD1 TYR A 31 9.892 3.845 6.359 1.00 0.00 H new ATOM 0 HD2 TYR A 31 9.663 7.973 5.326 1.00 0.00 H new ATOM 0 HE1 TYR A 31 10.846 3.345 4.154 1.00 0.00 H new ATOM 0 HE2 TYR A 31 10.611 7.474 3.117 1.00 0.00 H new ATOM 0 HH TYR A 31 11.393 5.927 1.747 1.00 0.00 H new ATOM 475 N CYS A 32 6.574 7.610 6.220 1.00 0.00 N ATOM 476 CA CYS A 32 5.833 8.179 5.101 1.00 0.00 C ATOM 477 C CYS A 32 6.778 8.850 4.108 1.00 0.00 C ATOM 478 O CYS A 32 7.017 10.056 4.181 1.00 0.00 O ATOM 479 CB CYS A 32 4.803 9.192 5.606 1.00 0.00 C ATOM 480 SG CYS A 32 3.638 9.766 4.329 1.00 0.00 S ATOM 0 H CYS A 32 6.835 8.285 6.939 1.00 0.00 H new ATOM 0 HA CYS A 32 5.314 7.367 4.591 1.00 0.00 H new ATOM 0 HB2 CYS A 32 4.238 8.743 6.423 1.00 0.00 H new ATOM 0 HB3 CYS A 32 5.328 10.054 6.017 1.00 0.00 H new ATOM 0 HG CYS A 32 2.775 10.579 4.863 1.00 0.00 H new ATOM 485 N ARG A 33 7.312 8.061 3.182 1.00 0.00 N ATOM 486 CA ARG A 33 8.231 8.578 2.175 1.00 0.00 C ATOM 487 C ARG A 33 7.687 9.859 1.549 1.00 0.00 C ATOM 488 O ARG A 33 8.447 10.764 1.203 1.00 0.00 O ATOM 489 CB ARG A 33 8.472 7.529 1.088 1.00 0.00 C ATOM 490 CG ARG A 33 7.200 7.052 0.408 1.00 0.00 C ATOM 491 CD ARG A 33 7.489 6.458 -0.962 1.00 0.00 C ATOM 492 NE ARG A 33 8.075 7.439 -1.871 1.00 0.00 N ATOM 493 CZ ARG A 33 8.091 7.298 -3.192 1.00 0.00 C ATOM 494 NH1 ARG A 33 7.556 6.223 -3.754 1.00 0.00 N ATOM 495 NH2 ARG A 33 8.643 8.234 -3.954 1.00 0.00 N ATOM 0 H ARG A 33 7.124 7.061 3.108 1.00 0.00 H new ATOM 0 HA ARG A 33 9.177 8.807 2.666 1.00 0.00 H new ATOM 0 HB2 ARG A 33 9.142 7.945 0.336 1.00 0.00 H new ATOM 0 HB3 ARG A 33 8.981 6.672 1.529 1.00 0.00 H new ATOM 0 HG2 ARG A 33 6.710 6.306 1.033 1.00 0.00 H new ATOM 0 HG3 ARG A 33 6.506 7.887 0.305 1.00 0.00 H new ATOM 0 HD2 ARG A 33 8.168 5.612 -0.855 1.00 0.00 H new ATOM 0 HD3 ARG A 33 6.565 6.072 -1.392 1.00 0.00 H new ATOM 0 HE ARG A 33 8.495 8.278 -1.470 1.00 0.00 H new ATOM 0 HH11 ARG A 33 7.131 5.501 -3.172 1.00 0.00 H new ATOM 0 HH12 ARG A 33 7.570 6.118 -4.768 1.00 0.00 H new ATOM 0 HH21 ARG A 33 9.056 9.063 -3.526 1.00 0.00 H new ATOM 0 HH22 ARG A 33 8.655 8.125 -4.968 1.00 0.00 H new ATOM 509 N ILE A 34 6.368 9.928 1.406 1.00 0.00 N ATOM 510 CA ILE A 34 5.723 11.097 0.822 1.00 0.00 C ATOM 511 C ILE A 34 6.288 12.387 1.408 1.00 0.00 C ATOM 512 O ILE A 34 6.873 13.202 0.694 1.00 0.00 O ATOM 513 CB ILE A 34 4.199 11.070 1.045 1.00 0.00 C ATOM 514 CG1 ILE A 34 3.594 9.806 0.431 1.00 0.00 C ATOM 515 CG2 ILE A 34 3.555 12.314 0.452 1.00 0.00 C ATOM 516 CD1 ILE A 34 2.201 9.498 0.933 1.00 0.00 C ATOM 0 H ILE A 34 5.725 9.188 1.687 1.00 0.00 H new ATOM 0 HA ILE A 34 5.926 11.067 -0.249 1.00 0.00 H new ATOM 0 HB ILE A 34 4.004 11.060 2.117 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.565 9.917 -0.653 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.245 8.959 0.648 1.00 0.00 H new ATOM 0 HG21 ILE A 34 2.478 12.280 0.618 1.00 0.00 H new ATOM 0 HG22 ILE A 34 3.968 13.201 0.931 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.756 12.353 -0.619 1.00 0.00 H new ATOM 0 HD11 ILE A 34 1.835 8.589 0.455 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.227 9.355 2.013 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.536 10.327 0.693 1.00 0.00 H new ATOM 528 N CYS A 35 6.112 12.564 2.713 1.00 0.00 N ATOM 529 CA CYS A 35 6.605 13.753 3.397 1.00 0.00 C ATOM 530 C CYS A 35 7.830 13.423 4.246 1.00 0.00 C ATOM 531 O CYS A 35 8.124 14.112 5.223 1.00 0.00 O ATOM 532 CB CYS A 35 5.507 14.353 4.278 1.00 0.00 C ATOM 533 SG CYS A 35 4.994 13.283 5.660 1.00 0.00 S ATOM 0 H CYS A 35 5.631 11.898 3.318 1.00 0.00 H new ATOM 0 HA CYS A 35 6.894 14.483 2.641 1.00 0.00 H new ATOM 0 HB2 CYS A 35 5.857 15.304 4.680 1.00 0.00 H new ATOM 0 HB3 CYS A 35 4.637 14.570 3.658 1.00 0.00 H new ATOM 0 HG CYS A 35 4.558 12.151 5.193 1.00 0.00 H new ATOM 538 N MET A 36 8.539 12.365 3.867 1.00 0.00 N ATOM 539 CA MET A 36 9.732 11.945 4.592 1.00 0.00 C ATOM 540 C MET A 36 9.495 11.987 6.099 1.00 0.00 C ATOM 541 O MET A 36 10.379 12.369 6.865 1.00 0.00 O ATOM 542 CB MET A 36 10.918 12.839 4.226 1.00 0.00 C ATOM 543 CG MET A 36 11.340 12.723 2.770 1.00 0.00 C ATOM 544 SD MET A 36 13.097 13.045 2.528 1.00 0.00 S ATOM 545 CE MET A 36 13.791 11.436 2.900 1.00 0.00 C ATOM 0 H MET A 36 8.308 11.783 3.062 1.00 0.00 H new ATOM 0 HA MET A 36 9.958 10.918 4.306 1.00 0.00 H new ATOM 0 HB2 MET A 36 10.660 13.876 4.439 1.00 0.00 H new ATOM 0 HB3 MET A 36 11.765 12.584 4.863 1.00 0.00 H new ATOM 0 HG2 MET A 36 11.105 11.723 2.406 1.00 0.00 H new ATOM 0 HG3 MET A 36 10.760 13.425 2.171 1.00 0.00 H new ATOM 0 HE1 MET A 36 14.875 11.474 2.794 1.00 0.00 H new ATOM 0 HE2 MET A 36 13.536 11.157 3.922 1.00 0.00 H new ATOM 0 HE3 MET A 36 13.385 10.696 2.210 1.00 0.00 H new ATOM 555 N ALA A 37 8.297 11.591 6.516 1.00 0.00 N ATOM 556 CA ALA A 37 7.945 11.581 7.931 1.00 0.00 C ATOM 557 C ALA A 37 8.092 10.184 8.523 1.00 0.00 C ATOM 558 O ALA A 37 8.100 9.190 7.797 1.00 0.00 O ATOM 559 CB ALA A 37 6.526 12.093 8.125 1.00 0.00 C ATOM 0 H ALA A 37 7.554 11.273 5.894 1.00 0.00 H new ATOM 0 HA ALA A 37 8.633 12.243 8.456 1.00 0.00 H new ATOM 0 HB1 ALA A 37 6.276 12.080 9.186 1.00 0.00 H new ATOM 0 HB2 ALA A 37 6.452 13.113 7.747 1.00 0.00 H new ATOM 0 HB3 ALA A 37 5.831 11.453 7.581 1.00 0.00 H new ATOM 565 N GLN A 38 8.207 10.116 9.846 1.00 0.00 N ATOM 566 CA GLN A 38 8.355 8.840 10.535 1.00 0.00 C ATOM 567 C GLN A 38 7.082 8.481 11.295 1.00 0.00 C ATOM 568 O GLN A 38 6.611 9.251 12.132 1.00 0.00 O ATOM 569 CB GLN A 38 9.542 8.891 11.498 1.00 0.00 C ATOM 570 CG GLN A 38 9.648 7.669 12.397 1.00 0.00 C ATOM 571 CD GLN A 38 10.764 7.791 13.417 1.00 0.00 C ATOM 572 OE1 GLN A 38 11.843 8.300 13.115 1.00 0.00 O ATOM 573 NE2 GLN A 38 10.508 7.322 14.633 1.00 0.00 N ATOM 0 H GLN A 38 8.200 10.929 10.461 1.00 0.00 H new ATOM 0 HA GLN A 38 8.538 8.070 9.786 1.00 0.00 H new ATOM 0 HB2 GLN A 38 10.462 8.989 10.922 1.00 0.00 H new ATOM 0 HB3 GLN A 38 9.457 9.783 12.119 1.00 0.00 H new ATOM 0 HG2 GLN A 38 8.701 7.521 12.916 1.00 0.00 H new ATOM 0 HG3 GLN A 38 9.817 6.784 11.783 1.00 0.00 H new ATOM 0 HE21 GLN A 38 9.599 6.908 14.839 1.00 0.00 H new ATOM 0 HE22 GLN A 38 11.221 7.376 15.361 1.00 0.00 H new ATOM 582 N ILE A 39 6.532 7.309 10.998 1.00 0.00 N ATOM 583 CA ILE A 39 5.314 6.849 11.655 1.00 0.00 C ATOM 584 C ILE A 39 5.512 5.472 12.277 1.00 0.00 C ATOM 585 O ILE A 39 5.971 4.541 11.616 1.00 0.00 O ATOM 586 CB ILE A 39 4.132 6.790 10.670 1.00 0.00 C ATOM 587 CG1 ILE A 39 3.886 8.167 10.051 1.00 0.00 C ATOM 588 CG2 ILE A 39 2.880 6.289 11.375 1.00 0.00 C ATOM 589 CD1 ILE A 39 4.663 8.404 8.775 1.00 0.00 C ATOM 0 H ILE A 39 6.910 6.661 10.307 1.00 0.00 H new ATOM 0 HA ILE A 39 5.087 7.570 12.440 1.00 0.00 H new ATOM 0 HB ILE A 39 4.379 6.092 9.870 1.00 0.00 H new ATOM 0 HG12 ILE A 39 2.822 8.279 9.845 1.00 0.00 H new ATOM 0 HG13 ILE A 39 4.152 8.935 10.777 1.00 0.00 H new ATOM 0 HG21 ILE A 39 2.053 6.253 10.666 1.00 0.00 H new ATOM 0 HG22 ILE A 39 3.061 5.290 11.772 1.00 0.00 H new ATOM 0 HG23 ILE A 39 2.628 6.965 12.192 1.00 0.00 H new ATOM 0 HD11 ILE A 39 4.439 9.400 8.392 1.00 0.00 H new ATOM 0 HD12 ILE A 39 5.731 8.325 8.979 1.00 0.00 H new ATOM 0 HD13 ILE A 39 4.379 7.658 8.032 1.00 0.00 H new ATOM 601 N ALA A 40 5.162 5.349 13.554 1.00 0.00 N ATOM 602 CA ALA A 40 5.298 4.084 14.265 1.00 0.00 C ATOM 603 C ALA A 40 4.218 3.096 13.838 1.00 0.00 C ATOM 604 O ALA A 40 3.338 3.428 13.044 1.00 0.00 O ATOM 605 CB ALA A 40 5.240 4.315 15.768 1.00 0.00 C ATOM 0 H ALA A 40 4.782 6.110 14.117 1.00 0.00 H new ATOM 0 HA ALA A 40 6.267 3.655 14.011 1.00 0.00 H new ATOM 0 HB1 ALA A 40 5.343 3.362 16.287 1.00 0.00 H new ATOM 0 HB2 ALA A 40 6.051 4.979 16.066 1.00 0.00 H new ATOM 0 HB3 ALA A 40 4.284 4.769 16.030 1.00 0.00 H new ATOM 611 N TYR A 41 4.292 1.880 14.369 1.00 0.00 N ATOM 612 CA TYR A 41 3.322 0.842 14.040 1.00 0.00 C ATOM 613 C TYR A 41 2.674 0.282 15.302 1.00 0.00 C ATOM 614 O TYR A 41 3.361 -0.085 16.256 1.00 0.00 O ATOM 615 CB TYR A 41 3.997 -0.285 13.256 1.00 0.00 C ATOM 616 CG TYR A 41 3.021 -1.267 12.647 1.00 0.00 C ATOM 617 CD1 TYR A 41 1.889 -0.825 11.974 1.00 0.00 C ATOM 618 CD2 TYR A 41 3.231 -2.637 12.747 1.00 0.00 C ATOM 619 CE1 TYR A 41 0.995 -1.718 11.416 1.00 0.00 C ATOM 620 CE2 TYR A 41 2.343 -3.538 12.192 1.00 0.00 C ATOM 621 CZ TYR A 41 1.226 -3.073 11.528 1.00 0.00 C ATOM 622 OH TYR A 41 0.338 -3.967 10.974 1.00 0.00 O ATOM 0 H TYR A 41 5.013 1.589 15.029 1.00 0.00 H new ATOM 0 HA TYR A 41 2.543 1.290 13.422 1.00 0.00 H new ATOM 0 HB2 TYR A 41 4.605 0.149 12.463 1.00 0.00 H new ATOM 0 HB3 TYR A 41 4.675 -0.823 13.919 1.00 0.00 H new ATOM 0 HD1 TYR A 41 1.705 0.235 11.885 1.00 0.00 H new ATOM 0 HD2 TYR A 41 4.103 -3.004 13.268 1.00 0.00 H new ATOM 0 HE1 TYR A 41 0.120 -1.357 10.895 1.00 0.00 H new ATOM 0 HE2 TYR A 41 2.522 -4.600 12.277 1.00 0.00 H new ATOM 0 HH TYR A 41 0.648 -4.882 11.141 1.00 0.00 H new ATOM 632 N SER A 42 1.346 0.219 15.300 1.00 0.00 N ATOM 633 CA SER A 42 0.603 -0.293 16.445 1.00 0.00 C ATOM 634 C SER A 42 -0.794 -0.743 16.029 1.00 0.00 C ATOM 635 O SER A 42 -1.641 0.075 15.673 1.00 0.00 O ATOM 636 CB SER A 42 0.505 0.775 17.535 1.00 0.00 C ATOM 637 OG SER A 42 0.072 0.214 18.762 1.00 0.00 O ATOM 0 H SER A 42 0.763 0.516 14.518 1.00 0.00 H new ATOM 0 HA SER A 42 1.140 -1.155 16.840 1.00 0.00 H new ATOM 0 HB2 SER A 42 1.477 1.250 17.672 1.00 0.00 H new ATOM 0 HB3 SER A 42 -0.190 1.555 17.223 1.00 0.00 H new ATOM 0 HG SER A 42 0.019 0.917 19.443 1.00 0.00 H new ATOM 643 N GLY A 43 -1.028 -2.051 16.078 1.00 0.00 N ATOM 644 CA GLY A 43 -2.323 -2.588 15.704 1.00 0.00 C ATOM 645 C GLY A 43 -2.433 -2.852 14.216 1.00 0.00 C ATOM 646 O GLY A 43 -1.424 -3.016 13.532 1.00 0.00 O ATOM 0 H GLY A 43 -0.343 -2.748 16.370 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -2.499 -3.516 16.248 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -3.103 -1.889 16.005 1.00 0.00 H new ATOM 650 N ASN A 44 -3.663 -2.896 13.714 1.00 0.00 N ATOM 651 CA ASN A 44 -3.901 -3.146 12.296 1.00 0.00 C ATOM 652 C ASN A 44 -3.813 -1.851 11.494 1.00 0.00 C ATOM 653 O ASN A 44 -4.818 -1.173 11.275 1.00 0.00 O ATOM 654 CB ASN A 44 -5.273 -3.792 12.095 1.00 0.00 C ATOM 655 CG ASN A 44 -5.529 -4.922 13.073 1.00 0.00 C ATOM 656 OD1 ASN A 44 -6.008 -4.698 14.185 1.00 0.00 O ATOM 657 ND2 ASN A 44 -5.210 -6.144 12.663 1.00 0.00 N ATOM 0 H ASN A 44 -4.510 -2.762 14.267 1.00 0.00 H new ATOM 0 HA ASN A 44 -3.130 -3.828 11.937 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -6.048 -3.034 12.208 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -5.346 -4.173 11.076 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -5.360 -6.944 13.278 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -4.815 -6.283 11.733 1.00 0.00 H new ATOM 664 N THR A 45 -2.604 -1.513 11.057 1.00 0.00 N ATOM 665 CA THR A 45 -2.384 -0.300 10.279 1.00 0.00 C ATOM 666 C THR A 45 -3.312 0.820 10.734 1.00 0.00 C ATOM 667 O THR A 45 -3.869 1.549 9.913 1.00 0.00 O ATOM 668 CB THR A 45 -2.599 -0.551 8.774 1.00 0.00 C ATOM 669 OG1 THR A 45 -3.950 -0.960 8.534 1.00 0.00 O ATOM 670 CG2 THR A 45 -1.643 -1.616 8.261 1.00 0.00 C ATOM 0 H THR A 45 -1.762 -2.062 11.229 1.00 0.00 H new ATOM 0 HA THR A 45 -1.349 -0.001 10.445 1.00 0.00 H new ATOM 0 HB THR A 45 -2.401 0.379 8.241 1.00 0.00 H new ATOM 0 HG1 THR A 45 -4.079 -1.116 7.575 1.00 0.00 H new ATOM 0 HG21 THR A 45 -1.814 -1.776 7.196 1.00 0.00 H new ATOM 0 HG22 THR A 45 -0.615 -1.289 8.419 1.00 0.00 H new ATOM 0 HG23 THR A 45 -1.814 -2.548 8.800 1.00 0.00 H new ATOM 678 N SER A 46 -3.473 0.953 12.047 1.00 0.00 N ATOM 679 CA SER A 46 -4.337 1.984 12.610 1.00 0.00 C ATOM 680 C SER A 46 -3.730 3.370 12.411 1.00 0.00 C ATOM 681 O SER A 46 -4.314 4.224 11.746 1.00 0.00 O ATOM 682 CB SER A 46 -4.569 1.726 14.101 1.00 0.00 C ATOM 683 OG SER A 46 -5.264 0.508 14.305 1.00 0.00 O ATOM 0 H SER A 46 -3.017 0.360 12.740 1.00 0.00 H new ATOM 0 HA SER A 46 -5.293 1.947 12.088 1.00 0.00 H new ATOM 0 HB2 SER A 46 -3.612 1.694 14.621 1.00 0.00 H new ATOM 0 HB3 SER A 46 -5.138 2.550 14.532 1.00 0.00 H new ATOM 0 HG SER A 46 -5.398 0.365 15.265 1.00 0.00 H new ATOM 689 N ASN A 47 -2.555 3.583 12.993 1.00 0.00 N ATOM 690 CA ASN A 47 -1.868 4.865 12.880 1.00 0.00 C ATOM 691 C ASN A 47 -1.521 5.170 11.426 1.00 0.00 C ATOM 692 O ASN A 47 -1.607 6.317 10.983 1.00 0.00 O ATOM 693 CB ASN A 47 -0.596 4.862 13.730 1.00 0.00 C ATOM 694 CG ASN A 47 -0.194 6.255 14.174 1.00 0.00 C ATOM 695 OD1 ASN A 47 0.181 7.096 13.356 1.00 0.00 O ATOM 696 ND2 ASN A 47 -0.269 6.506 15.476 1.00 0.00 N ATOM 0 H ASN A 47 -2.058 2.885 13.547 1.00 0.00 H new ATOM 0 HA ASN A 47 -2.539 5.642 13.245 1.00 0.00 H new ATOM 0 HB2 ASN A 47 -0.750 4.234 14.608 1.00 0.00 H new ATOM 0 HB3 ASN A 47 0.218 4.417 13.159 1.00 0.00 H new ATOM 0 HD21 ASN A 47 -0.010 7.425 15.834 1.00 0.00 H new ATOM 0 HD22 ASN A 47 -0.585 5.779 16.118 1.00 0.00 H new ATOM 703 N LEU A 48 -1.130 4.138 10.688 1.00 0.00 N ATOM 704 CA LEU A 48 -0.770 4.295 9.283 1.00 0.00 C ATOM 705 C LEU A 48 -1.720 5.260 8.582 1.00 0.00 C ATOM 706 O LEU A 48 -1.339 6.375 8.228 1.00 0.00 O ATOM 707 CB LEU A 48 -0.790 2.938 8.576 1.00 0.00 C ATOM 708 CG LEU A 48 0.522 2.153 8.593 1.00 0.00 C ATOM 709 CD1 LEU A 48 1.592 2.884 7.798 1.00 0.00 C ATOM 710 CD2 LEU A 48 0.985 1.918 10.024 1.00 0.00 C ATOM 0 H LEU A 48 -1.054 3.183 11.039 1.00 0.00 H new ATOM 0 HA LEU A 48 0.238 4.708 9.236 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -1.564 2.323 9.035 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -1.082 3.096 7.538 1.00 0.00 H new ATOM 0 HG LEU A 48 0.349 1.184 8.125 1.00 0.00 H new ATOM 0 HD11 LEU A 48 2.518 2.310 7.822 1.00 0.00 H new ATOM 0 HD12 LEU A 48 1.263 2.999 6.765 1.00 0.00 H new ATOM 0 HD13 LEU A 48 1.763 3.867 8.236 1.00 0.00 H new ATOM 0 HD21 LEU A 48 1.920 1.358 10.017 1.00 0.00 H new ATOM 0 HD22 LEU A 48 1.140 2.877 10.518 1.00 0.00 H new ATOM 0 HD23 LEU A 48 0.227 1.351 10.563 1.00 0.00 H new ATOM 722 N SER A 49 -2.961 4.824 8.386 1.00 0.00 N ATOM 723 CA SER A 49 -3.966 5.649 7.727 1.00 0.00 C ATOM 724 C SER A 49 -4.120 6.990 8.437 1.00 0.00 C ATOM 725 O SER A 49 -4.159 8.042 7.800 1.00 0.00 O ATOM 726 CB SER A 49 -5.311 4.920 7.691 1.00 0.00 C ATOM 727 OG SER A 49 -6.350 5.787 7.270 1.00 0.00 O ATOM 0 H SER A 49 -3.294 3.904 8.674 1.00 0.00 H new ATOM 0 HA SER A 49 -3.634 5.835 6.706 1.00 0.00 H new ATOM 0 HB2 SER A 49 -5.248 4.067 7.015 1.00 0.00 H new ATOM 0 HB3 SER A 49 -5.541 4.525 8.681 1.00 0.00 H new ATOM 0 HG SER A 49 -7.168 5.269 7.122 1.00 0.00 H new ATOM 733 N TYR A 50 -4.208 6.943 9.762 1.00 0.00 N ATOM 734 CA TYR A 50 -4.360 8.153 10.561 1.00 0.00 C ATOM 735 C TYR A 50 -3.420 9.251 10.072 1.00 0.00 C ATOM 736 O TYR A 50 -3.814 10.411 9.944 1.00 0.00 O ATOM 737 CB TYR A 50 -4.089 7.853 12.036 1.00 0.00 C ATOM 738 CG TYR A 50 -4.580 8.933 12.974 1.00 0.00 C ATOM 739 CD1 TYR A 50 -3.916 10.150 13.071 1.00 0.00 C ATOM 740 CD2 TYR A 50 -5.706 8.736 13.763 1.00 0.00 C ATOM 741 CE1 TYR A 50 -4.360 11.139 13.927 1.00 0.00 C ATOM 742 CE2 TYR A 50 -6.158 9.720 14.621 1.00 0.00 C ATOM 743 CZ TYR A 50 -5.482 10.920 14.699 1.00 0.00 C ATOM 744 OH TYR A 50 -5.929 11.902 15.553 1.00 0.00 O ATOM 0 H TYR A 50 -4.177 6.080 10.305 1.00 0.00 H new ATOM 0 HA TYR A 50 -5.386 8.503 10.451 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -4.567 6.910 12.300 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -3.017 7.719 12.180 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -3.038 10.325 12.467 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -6.237 7.798 13.705 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -3.832 12.079 13.992 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -7.036 9.551 15.227 1.00 0.00 H new ATOM 0 HH TYR A 50 -6.730 11.588 16.022 1.00 0.00 H new ATOM 754 N HIS A 51 -2.174 8.876 9.800 1.00 0.00 N ATOM 755 CA HIS A 51 -1.177 9.827 9.323 1.00 0.00 C ATOM 756 C HIS A 51 -1.675 10.561 8.081 1.00 0.00 C ATOM 757 O HIS A 51 -1.439 11.759 7.919 1.00 0.00 O ATOM 758 CB HIS A 51 0.137 9.109 9.013 1.00 0.00 C ATOM 759 CG HIS A 51 1.152 9.981 8.341 1.00 0.00 C ATOM 760 ND1 HIS A 51 2.151 10.639 9.027 1.00 0.00 N ATOM 761 CD2 HIS A 51 1.321 10.300 7.036 1.00 0.00 C ATOM 762 CE1 HIS A 51 2.889 11.326 8.174 1.00 0.00 C ATOM 763 NE2 HIS A 51 2.407 11.137 6.959 1.00 0.00 N ATOM 0 H HIS A 51 -1.831 7.921 9.902 1.00 0.00 H new ATOM 0 HA HIS A 51 -1.005 10.560 10.111 1.00 0.00 H new ATOM 0 HB2 HIS A 51 0.559 8.724 9.941 1.00 0.00 H new ATOM 0 HB3 HIS A 51 -0.070 8.249 8.376 1.00 0.00 H new ATOM 0 HD1 HIS A 51 2.297 10.601 10.036 1.00 0.00 H new ATOM 0 HD2 HIS A 51 0.715 9.960 6.210 1.00 0.00 H new ATOM 0 HE1 HIS A 51 3.742 11.938 8.427 1.00 0.00 H new ATOM 771 N LEU A 52 -2.363 9.835 7.208 1.00 0.00 N ATOM 772 CA LEU A 52 -2.894 10.416 5.980 1.00 0.00 C ATOM 773 C LEU A 52 -4.045 11.370 6.282 1.00 0.00 C ATOM 774 O LEU A 52 -3.972 12.560 5.978 1.00 0.00 O ATOM 775 CB LEU A 52 -3.368 9.312 5.033 1.00 0.00 C ATOM 776 CG LEU A 52 -2.331 8.248 4.670 1.00 0.00 C ATOM 777 CD1 LEU A 52 -3.006 7.033 4.053 1.00 0.00 C ATOM 778 CD2 LEU A 52 -1.289 8.821 3.720 1.00 0.00 C ATOM 0 H LEU A 52 -2.567 8.843 7.327 1.00 0.00 H new ATOM 0 HA LEU A 52 -2.095 10.980 5.500 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -4.225 8.815 5.487 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -3.720 9.777 4.112 1.00 0.00 H new ATOM 0 HG LEU A 52 -1.827 7.933 5.584 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -2.252 6.287 3.801 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -3.713 6.609 4.766 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -3.537 7.332 3.149 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -0.559 8.050 3.472 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -1.778 9.164 2.808 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -0.783 9.660 4.198 1.00 0.00 H new ATOM 790 N GLU A 53 -5.105 10.840 6.884 1.00 0.00 N ATOM 791 CA GLU A 53 -6.270 11.646 7.229 1.00 0.00 C ATOM 792 C GLU A 53 -5.875 12.819 8.121 1.00 0.00 C ATOM 793 O GLU A 53 -6.645 13.762 8.303 1.00 0.00 O ATOM 794 CB GLU A 53 -7.322 10.787 7.933 1.00 0.00 C ATOM 795 CG GLU A 53 -8.624 11.521 8.207 1.00 0.00 C ATOM 796 CD GLU A 53 -8.575 12.339 9.483 1.00 0.00 C ATOM 797 OE1 GLU A 53 -7.921 11.894 10.448 1.00 0.00 O ATOM 798 OE2 GLU A 53 -9.192 13.424 9.514 1.00 0.00 O ATOM 0 H GLU A 53 -5.181 9.856 7.143 1.00 0.00 H new ATOM 0 HA GLU A 53 -6.693 12.041 6.305 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -7.531 9.910 7.321 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -6.912 10.427 8.877 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -8.850 12.178 7.367 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -9.437 10.798 8.274 1.00 0.00 H new ATOM 805 N LYS A 54 -4.669 12.754 8.675 1.00 0.00 N ATOM 806 CA LYS A 54 -4.169 13.810 9.547 1.00 0.00 C ATOM 807 C LYS A 54 -3.257 14.762 8.782 1.00 0.00 C ATOM 808 O LYS A 54 -3.263 15.969 9.021 1.00 0.00 O ATOM 809 CB LYS A 54 -3.414 13.205 10.733 1.00 0.00 C ATOM 810 CG LYS A 54 -2.615 14.223 11.528 1.00 0.00 C ATOM 811 CD LYS A 54 -3.462 14.878 12.606 1.00 0.00 C ATOM 812 CE LYS A 54 -2.622 15.278 13.809 1.00 0.00 C ATOM 813 NZ LYS A 54 -3.285 16.335 14.621 1.00 0.00 N ATOM 0 H LYS A 54 -4.019 11.980 8.535 1.00 0.00 H new ATOM 0 HA LYS A 54 -5.024 14.375 9.918 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -4.128 12.717 11.397 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -2.739 12.431 10.367 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -1.755 13.734 11.986 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -2.226 14.987 10.855 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -3.956 15.759 12.197 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -4.247 14.190 12.921 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -2.440 14.402 14.432 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -1.650 15.636 13.470 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -2.681 16.580 15.431 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -3.436 17.180 14.034 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -4.201 15.984 14.966 1.00 0.00 H new ATOM 827 N ASN A 55 -2.474 14.211 7.859 1.00 0.00 N ATOM 828 CA ASN A 55 -1.557 15.013 7.058 1.00 0.00 C ATOM 829 C ASN A 55 -2.050 15.128 5.619 1.00 0.00 C ATOM 830 O ASN A 55 -2.246 16.230 5.104 1.00 0.00 O ATOM 831 CB ASN A 55 -0.156 14.398 7.081 1.00 0.00 C ATOM 832 CG ASN A 55 0.440 14.369 8.475 1.00 0.00 C ATOM 833 OD1 ASN A 55 0.470 15.384 9.171 1.00 0.00 O ATOM 834 ND2 ASN A 55 0.918 13.201 8.889 1.00 0.00 N ATOM 0 H ASN A 55 -2.457 13.213 7.648 1.00 0.00 H new ATOM 0 HA ASN A 55 -1.515 16.013 7.490 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -0.201 13.383 6.687 1.00 0.00 H new ATOM 0 HB3 ASN A 55 0.498 14.967 6.421 1.00 0.00 H new ATOM 0 HD21 ASN A 55 1.331 13.119 9.818 1.00 0.00 H new ATOM 0 HD22 ASN A 55 0.872 12.386 8.278 1.00 0.00 H new ATOM 841 N HIS A 56 -2.250 13.983 4.974 1.00 0.00 N ATOM 842 CA HIS A 56 -2.722 13.955 3.594 1.00 0.00 C ATOM 843 C HIS A 56 -4.182 13.516 3.528 1.00 0.00 C ATOM 844 O HIS A 56 -4.502 12.330 3.611 1.00 0.00 O ATOM 845 CB HIS A 56 -1.856 13.015 2.755 1.00 0.00 C ATOM 846 CG HIS A 56 -0.385 13.213 2.960 1.00 0.00 C ATOM 847 ND1 HIS A 56 0.377 14.056 2.179 1.00 0.00 N ATOM 848 CD2 HIS A 56 0.463 12.673 3.866 1.00 0.00 C ATOM 849 CE1 HIS A 56 1.630 14.024 2.594 1.00 0.00 C ATOM 850 NE2 HIS A 56 1.709 13.193 3.617 1.00 0.00 N ATOM 0 H HIS A 56 -2.093 13.063 5.385 1.00 0.00 H new ATOM 0 HA HIS A 56 -2.646 14.964 3.190 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -2.113 11.984 2.998 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -2.091 13.162 1.701 1.00 0.00 H new ATOM 0 HD2 HIS A 56 0.207 11.965 4.640 1.00 0.00 H new ATOM 0 HE1 HIS A 56 2.451 14.583 2.169 1.00 0.00 H new ATOM 0 HE2 HIS A 56 2.558 12.973 4.138 1.00 0.00 H new ATOM 858 N PRO A 57 -5.088 14.492 3.375 1.00 0.00 N ATOM 859 CA PRO A 57 -6.528 14.230 3.295 1.00 0.00 C ATOM 860 C PRO A 57 -6.919 13.531 1.997 1.00 0.00 C ATOM 861 O PRO A 57 -7.852 12.730 1.970 1.00 0.00 O ATOM 862 CB PRO A 57 -7.147 15.629 3.356 1.00 0.00 C ATOM 863 CG PRO A 57 -6.084 16.537 2.841 1.00 0.00 C ATOM 864 CD PRO A 57 -4.777 15.928 3.268 1.00 0.00 C ATOM 0 HA PRO A 57 -6.866 13.564 4.089 1.00 0.00 H new ATOM 0 HB2 PRO A 57 -8.049 15.690 2.747 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -7.432 15.891 4.375 1.00 0.00 H new ATOM 0 HG2 PRO A 57 -6.138 16.625 1.756 1.00 0.00 H new ATOM 0 HG3 PRO A 57 -6.198 17.542 3.248 1.00 0.00 H new ATOM 0 HD2 PRO A 57 -3.989 16.115 2.538 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -4.435 16.337 4.219 1.00 0.00 H new ATOM 872 N GLU A 58 -6.197 13.840 0.924 1.00 0.00 N ATOM 873 CA GLU A 58 -6.470 13.240 -0.377 1.00 0.00 C ATOM 874 C GLU A 58 -6.103 11.758 -0.381 1.00 0.00 C ATOM 875 O GLU A 58 -6.969 10.895 -0.522 1.00 0.00 O ATOM 876 CB GLU A 58 -5.694 13.972 -1.474 1.00 0.00 C ATOM 877 CG GLU A 58 -6.208 15.374 -1.751 1.00 0.00 C ATOM 878 CD GLU A 58 -5.551 16.008 -2.962 1.00 0.00 C ATOM 879 OE1 GLU A 58 -4.488 16.642 -2.797 1.00 0.00 O ATOM 880 OE2 GLU A 58 -6.101 15.869 -4.075 1.00 0.00 O ATOM 0 H GLU A 58 -5.420 14.501 0.930 1.00 0.00 H new ATOM 0 HA GLU A 58 -7.538 13.332 -0.574 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -4.644 14.029 -1.188 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -5.743 13.388 -2.393 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -7.286 15.338 -1.905 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -6.032 16.001 -0.877 1.00 0.00 H new ATOM 887 N GLU A 59 -4.814 11.474 -0.226 1.00 0.00 N ATOM 888 CA GLU A 59 -4.333 10.097 -0.213 1.00 0.00 C ATOM 889 C GLU A 59 -5.210 9.222 0.677 1.00 0.00 C ATOM 890 O GLU A 59 -5.588 8.113 0.298 1.00 0.00 O ATOM 891 CB GLU A 59 -2.883 10.045 0.272 1.00 0.00 C ATOM 892 CG GLU A 59 -1.865 10.348 -0.815 1.00 0.00 C ATOM 893 CD GLU A 59 -2.172 11.632 -1.560 1.00 0.00 C ATOM 894 OE1 GLU A 59 -2.559 12.622 -0.903 1.00 0.00 O ATOM 895 OE2 GLU A 59 -2.024 11.648 -2.800 1.00 0.00 O ATOM 0 H GLU A 59 -4.085 12.177 -0.108 1.00 0.00 H new ATOM 0 HA GLU A 59 -4.382 9.713 -1.232 1.00 0.00 H new ATOM 0 HB2 GLU A 59 -2.756 10.758 1.086 1.00 0.00 H new ATOM 0 HB3 GLU A 59 -2.681 9.055 0.681 1.00 0.00 H new ATOM 0 HG2 GLU A 59 -0.873 10.420 -0.369 1.00 0.00 H new ATOM 0 HG3 GLU A 59 -1.837 9.519 -1.523 1.00 0.00 H new ATOM 902 N PHE A 60 -5.531 9.729 1.863 1.00 0.00 N ATOM 903 CA PHE A 60 -6.363 8.994 2.808 1.00 0.00 C ATOM 904 C PHE A 60 -7.605 8.436 2.120 1.00 0.00 C ATOM 905 O PHE A 60 -7.944 7.263 2.283 1.00 0.00 O ATOM 906 CB PHE A 60 -6.774 9.900 3.971 1.00 0.00 C ATOM 907 CG PHE A 60 -7.875 9.328 4.816 1.00 0.00 C ATOM 908 CD1 PHE A 60 -7.670 8.177 5.560 1.00 0.00 C ATOM 909 CD2 PHE A 60 -9.117 9.942 4.868 1.00 0.00 C ATOM 910 CE1 PHE A 60 -8.682 7.649 6.338 1.00 0.00 C ATOM 911 CE2 PHE A 60 -10.133 9.418 5.645 1.00 0.00 C ATOM 912 CZ PHE A 60 -9.915 8.270 6.382 1.00 0.00 C ATOM 0 H PHE A 60 -5.228 10.646 2.192 1.00 0.00 H new ATOM 0 HA PHE A 60 -5.778 8.160 3.196 1.00 0.00 H new ATOM 0 HB2 PHE A 60 -5.904 10.087 4.600 1.00 0.00 H new ATOM 0 HB3 PHE A 60 -7.094 10.864 3.575 1.00 0.00 H new ATOM 0 HD1 PHE A 60 -6.708 7.687 5.531 1.00 0.00 H new ATOM 0 HD2 PHE A 60 -9.293 10.840 4.295 1.00 0.00 H new ATOM 0 HE1 PHE A 60 -8.509 6.751 6.912 1.00 0.00 H new ATOM 0 HE2 PHE A 60 -11.096 9.905 5.676 1.00 0.00 H new ATOM 0 HZ PHE A 60 -10.707 7.859 6.991 1.00 0.00 H new ATOM 922 N CYS A 61 -8.280 9.284 1.352 1.00 0.00 N ATOM 923 CA CYS A 61 -9.486 8.877 0.640 1.00 0.00 C ATOM 924 C CYS A 61 -9.204 7.688 -0.273 1.00 0.00 C ATOM 925 O CYS A 61 -9.890 6.668 -0.210 1.00 0.00 O ATOM 926 CB CYS A 61 -10.038 10.044 -0.179 1.00 0.00 C ATOM 927 SG CYS A 61 -11.593 9.681 -1.028 1.00 0.00 S ATOM 0 H CYS A 61 -8.013 10.258 1.206 1.00 0.00 H new ATOM 0 HA CYS A 61 -10.230 8.577 1.378 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -10.188 10.898 0.481 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -9.293 10.339 -0.918 1.00 0.00 H new ATOM 0 HG CYS A 61 -11.980 10.730 -1.692 1.00 0.00 H new ATOM 933 N GLU A 62 -8.190 7.828 -1.122 1.00 0.00 N ATOM 934 CA GLU A 62 -7.819 6.766 -2.049 1.00 0.00 C ATOM 935 C GLU A 62 -7.810 5.410 -1.349 1.00 0.00 C ATOM 936 O GLU A 62 -8.163 4.390 -1.941 1.00 0.00 O ATOM 937 CB GLU A 62 -6.444 7.047 -2.658 1.00 0.00 C ATOM 938 CG GLU A 62 -6.478 8.043 -3.805 1.00 0.00 C ATOM 939 CD GLU A 62 -5.147 8.151 -4.523 1.00 0.00 C ATOM 940 OE1 GLU A 62 -4.652 7.116 -5.016 1.00 0.00 O ATOM 941 OE2 GLU A 62 -4.601 9.272 -4.593 1.00 0.00 O ATOM 0 H GLU A 62 -7.612 8.666 -1.186 1.00 0.00 H new ATOM 0 HA GLU A 62 -8.563 6.739 -2.846 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -5.782 7.425 -1.879 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -6.015 6.110 -3.014 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -7.248 7.745 -4.517 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -6.760 9.023 -3.422 1.00 0.00 H new ATOM 948 N PHE A 63 -7.402 5.408 -0.084 1.00 0.00 N ATOM 949 CA PHE A 63 -7.345 4.178 0.698 1.00 0.00 C ATOM 950 C PHE A 63 -8.691 3.889 1.356 1.00 0.00 C ATOM 951 O PHE A 63 -9.061 2.732 1.556 1.00 0.00 O ATOM 952 CB PHE A 63 -6.254 4.278 1.766 1.00 0.00 C ATOM 953 CG PHE A 63 -6.286 3.156 2.764 1.00 0.00 C ATOM 954 CD1 PHE A 63 -7.061 3.251 3.908 1.00 0.00 C ATOM 955 CD2 PHE A 63 -5.541 2.006 2.558 1.00 0.00 C ATOM 956 CE1 PHE A 63 -7.094 2.220 4.828 1.00 0.00 C ATOM 957 CE2 PHE A 63 -5.570 0.972 3.474 1.00 0.00 C ATOM 958 CZ PHE A 63 -6.347 1.079 4.611 1.00 0.00 C ATOM 0 H PHE A 63 -7.106 6.243 0.421 1.00 0.00 H new ATOM 0 HA PHE A 63 -7.107 3.357 0.021 1.00 0.00 H new ATOM 0 HB2 PHE A 63 -5.279 4.292 1.278 1.00 0.00 H new ATOM 0 HB3 PHE A 63 -6.359 5.226 2.294 1.00 0.00 H new ATOM 0 HD1 PHE A 63 -7.647 4.141 4.083 1.00 0.00 H new ATOM 0 HD2 PHE A 63 -4.931 1.917 1.671 1.00 0.00 H new ATOM 0 HE1 PHE A 63 -7.703 2.307 5.716 1.00 0.00 H new ATOM 0 HE2 PHE A 63 -4.985 0.081 3.301 1.00 0.00 H new ATOM 0 HZ PHE A 63 -6.370 0.272 5.329 1.00 0.00 H new ATOM 968 N VAL A 64 -9.419 4.949 1.692 1.00 0.00 N ATOM 969 CA VAL A 64 -10.724 4.810 2.328 1.00 0.00 C ATOM 970 C VAL A 64 -11.820 4.598 1.290 1.00 0.00 C ATOM 971 O VAL A 64 -12.733 5.414 1.159 1.00 0.00 O ATOM 972 CB VAL A 64 -11.069 6.048 3.177 1.00 0.00 C ATOM 973 CG1 VAL A 64 -12.374 5.833 3.929 1.00 0.00 C ATOM 974 CG2 VAL A 64 -9.935 6.365 4.141 1.00 0.00 C ATOM 0 H VAL A 64 -9.127 5.914 1.534 1.00 0.00 H new ATOM 0 HA VAL A 64 -10.669 3.937 2.978 1.00 0.00 H new ATOM 0 HB VAL A 64 -11.198 6.900 2.510 1.00 0.00 H new ATOM 0 HG11 VAL A 64 -12.602 6.718 4.523 1.00 0.00 H new ATOM 0 HG12 VAL A 64 -13.180 5.657 3.216 1.00 0.00 H new ATOM 0 HG13 VAL A 64 -12.277 4.969 4.587 1.00 0.00 H new ATOM 0 HG21 VAL A 64 -10.195 7.242 4.733 1.00 0.00 H new ATOM 0 HG22 VAL A 64 -9.773 5.515 4.804 1.00 0.00 H new ATOM 0 HG23 VAL A 64 -9.024 6.565 3.578 1.00 0.00 H new