USER MOD reduce.3.24.130724 H: found=0, std=0, add=172, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 170 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 61 CYS SG : rot -146:sc= -1.64! USER MOD Set 1.2: A 64 CYS SG : rot -39:sc= -2.3! USER MOD Set 1.3: A 77 HIS : no HE2:sc= 0.408 K(o=-3.5,f=-7.9!) USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD Single : A 68 CYS SG : rot 180:sc= 0 USER MOD Single : A 70 SER OG : rot 180:sc= 0 USER MOD Single : A 73 SER OG : rot 180:sc= 0 USER MOD Single : A 74 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 75 GLN : amide:sc= -1.44 X(o=-1.4,f=-1.5) USER MOD Single : A 78 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 13 N ALA A 57 9.062 -5.705 0.156 1.00 0.00 N ATOM 14 CA ALA A 57 7.879 -6.611 0.130 1.00 0.00 C ATOM 15 C ALA A 57 7.229 -6.565 -1.255 1.00 0.00 C ATOM 16 O ALA A 57 7.482 -5.672 -2.040 1.00 0.00 O ATOM 17 CB ALA A 57 6.867 -6.158 1.184 1.00 0.00 C ATOM 0 HA ALA A 57 8.198 -7.630 0.347 1.00 0.00 H new ATOM 0 HB1 ALA A 57 6.001 -6.820 1.166 1.00 0.00 H new ATOM 0 HB2 ALA A 57 7.329 -6.192 2.171 1.00 0.00 H new ATOM 0 HB3 ALA A 57 6.548 -5.138 0.968 1.00 0.00 H new ATOM 23 N PRO A 58 6.395 -7.526 -1.545 1.00 0.00 N ATOM 24 CA PRO A 58 5.684 -7.619 -2.852 1.00 0.00 C ATOM 25 C PRO A 58 5.145 -6.267 -3.324 1.00 0.00 C ATOM 26 O PRO A 58 5.218 -5.932 -4.490 1.00 0.00 O ATOM 27 CB PRO A 58 4.530 -8.574 -2.554 1.00 0.00 C ATOM 28 CG PRO A 58 5.032 -9.462 -1.463 1.00 0.00 C ATOM 29 CD PRO A 58 6.036 -8.638 -0.651 1.00 0.00 C ATOM 0 HA PRO A 58 6.345 -7.955 -3.651 1.00 0.00 H new ATOM 0 HB2 PRO A 58 3.639 -8.030 -2.241 1.00 0.00 H new ATOM 0 HB3 PRO A 58 4.257 -9.151 -3.438 1.00 0.00 H new ATOM 0 HG2 PRO A 58 4.211 -9.802 -0.832 1.00 0.00 H new ATOM 0 HG3 PRO A 58 5.506 -10.352 -1.876 1.00 0.00 H new ATOM 0 HD2 PRO A 58 5.596 -8.276 0.278 1.00 0.00 H new ATOM 0 HD3 PRO A 58 6.910 -9.230 -0.380 1.00 0.00 H new ATOM 37 N TYR A 59 4.595 -5.492 -2.431 1.00 0.00 N ATOM 38 CA TYR A 59 4.044 -4.169 -2.834 1.00 0.00 C ATOM 39 C TYR A 59 4.538 -3.091 -1.868 1.00 0.00 C ATOM 40 O TYR A 59 3.900 -2.791 -0.878 1.00 0.00 O ATOM 41 CB TYR A 59 2.517 -4.231 -2.799 1.00 0.00 C ATOM 42 CG TYR A 59 2.030 -5.213 -3.837 1.00 0.00 C ATOM 43 CD1 TYR A 59 1.913 -4.819 -5.175 1.00 0.00 C ATOM 44 CD2 TYR A 59 1.695 -6.519 -3.460 1.00 0.00 C ATOM 45 CE1 TYR A 59 1.460 -5.730 -6.136 1.00 0.00 C ATOM 46 CE2 TYR A 59 1.242 -7.430 -4.421 1.00 0.00 C ATOM 47 CZ TYR A 59 1.125 -7.036 -5.760 1.00 0.00 C ATOM 48 OH TYR A 59 0.680 -7.935 -6.707 1.00 0.00 O ATOM 0 H TYR A 59 4.504 -5.718 -1.441 1.00 0.00 H new ATOM 0 HA TYR A 59 4.377 -3.924 -3.843 1.00 0.00 H new ATOM 0 HB2 TYR A 59 2.177 -4.534 -1.809 1.00 0.00 H new ATOM 0 HB3 TYR A 59 2.098 -3.244 -2.992 1.00 0.00 H new ATOM 0 HD1 TYR A 59 2.172 -3.812 -5.466 1.00 0.00 H new ATOM 0 HD2 TYR A 59 1.786 -6.823 -2.428 1.00 0.00 H new ATOM 0 HE1 TYR A 59 1.369 -5.425 -7.168 1.00 0.00 H new ATOM 0 HE2 TYR A 59 0.983 -8.437 -4.130 1.00 0.00 H new ATOM 0 HH TYR A 59 0.493 -8.796 -6.278 1.00 0.00 H new ATOM 58 N ARG A 60 5.669 -2.504 -2.149 1.00 0.00 N ATOM 59 CA ARG A 60 6.203 -1.443 -1.249 1.00 0.00 C ATOM 60 C ARG A 60 5.689 -0.080 -1.712 1.00 0.00 C ATOM 61 O ARG A 60 6.295 0.575 -2.536 1.00 0.00 O ATOM 62 CB ARG A 60 7.732 -1.456 -1.297 1.00 0.00 C ATOM 63 CG ARG A 60 8.285 -0.497 -0.240 1.00 0.00 C ATOM 64 CD ARG A 60 8.792 0.777 -0.919 1.00 0.00 C ATOM 65 NE ARG A 60 9.667 0.414 -2.070 1.00 0.00 N ATOM 66 CZ ARG A 60 10.186 1.350 -2.816 1.00 0.00 C ATOM 67 NH1 ARG A 60 9.940 2.605 -2.554 1.00 0.00 N ATOM 68 NH2 ARG A 60 10.950 1.032 -3.824 1.00 0.00 N ATOM 0 H ARG A 60 6.247 -2.713 -2.963 1.00 0.00 H new ATOM 0 HA ARG A 60 5.871 -1.629 -0.228 1.00 0.00 H new ATOM 0 HB2 ARG A 60 8.103 -2.465 -1.118 1.00 0.00 H new ATOM 0 HB3 ARG A 60 8.078 -1.161 -2.288 1.00 0.00 H new ATOM 0 HG2 ARG A 60 7.509 -0.251 0.484 1.00 0.00 H new ATOM 0 HG3 ARG A 60 9.095 -0.975 0.311 1.00 0.00 H new ATOM 0 HD2 ARG A 60 7.950 1.377 -1.264 1.00 0.00 H new ATOM 0 HD3 ARG A 60 9.347 1.386 -0.205 1.00 0.00 H new ATOM 0 HE ARG A 60 9.860 -0.567 -2.274 1.00 0.00 H new ATOM 0 HH11 ARG A 60 9.342 2.854 -1.766 1.00 0.00 H new ATOM 0 HH12 ARG A 60 10.346 3.337 -3.137 1.00 0.00 H new ATOM 0 HH21 ARG A 60 11.142 0.051 -4.029 1.00 0.00 H new ATOM 0 HH22 ARG A 60 11.356 1.764 -4.407 1.00 0.00 H new ATOM 82 N CYS A 61 4.576 0.354 -1.188 1.00 0.00 N ATOM 83 CA CYS A 61 4.021 1.676 -1.599 1.00 0.00 C ATOM 84 C CYS A 61 4.920 2.795 -1.062 1.00 0.00 C ATOM 85 O CYS A 61 5.025 2.994 0.132 1.00 0.00 O ATOM 86 CB CYS A 61 2.612 1.836 -1.026 1.00 0.00 C ATOM 87 SG CYS A 61 1.927 3.429 -1.544 1.00 0.00 S ATOM 0 H CYS A 61 4.026 -0.150 -0.492 1.00 0.00 H new ATOM 0 HA CYS A 61 3.980 1.732 -2.687 1.00 0.00 H new ATOM 0 HB2 CYS A 61 1.973 1.024 -1.372 1.00 0.00 H new ATOM 0 HB3 CYS A 61 2.642 1.777 0.062 1.00 0.00 H new ATOM 0 HG CYS A 61 1.158 3.897 -0.606 1.00 0.00 H new ATOM 92 N PRO A 62 5.564 3.520 -1.940 1.00 0.00 N ATOM 93 CA PRO A 62 6.469 4.637 -1.552 1.00 0.00 C ATOM 94 C PRO A 62 5.701 5.922 -1.226 1.00 0.00 C ATOM 95 O PRO A 62 6.079 6.678 -0.353 1.00 0.00 O ATOM 96 CB PRO A 62 7.336 4.834 -2.793 1.00 0.00 C ATOM 97 CG PRO A 62 6.489 4.395 -3.943 1.00 0.00 C ATOM 98 CD PRO A 62 5.501 3.355 -3.402 1.00 0.00 C ATOM 0 HA PRO A 62 7.036 4.409 -0.650 1.00 0.00 H new ATOM 0 HB2 PRO A 62 7.636 5.876 -2.901 1.00 0.00 H new ATOM 0 HB3 PRO A 62 8.251 4.244 -2.731 1.00 0.00 H new ATOM 0 HG2 PRO A 62 5.958 5.243 -4.376 1.00 0.00 H new ATOM 0 HG3 PRO A 62 7.105 3.967 -4.734 1.00 0.00 H new ATOM 0 HD2 PRO A 62 4.493 3.530 -3.779 1.00 0.00 H new ATOM 0 HD3 PRO A 62 5.783 2.345 -3.701 1.00 0.00 H new ATOM 106 N LEU A 63 4.626 6.175 -1.922 1.00 0.00 N ATOM 107 CA LEU A 63 3.836 7.410 -1.653 1.00 0.00 C ATOM 108 C LEU A 63 3.592 7.545 -0.148 1.00 0.00 C ATOM 109 O LEU A 63 3.461 8.634 0.373 1.00 0.00 O ATOM 110 CB LEU A 63 2.494 7.324 -2.383 1.00 0.00 C ATOM 111 CG LEU A 63 2.313 8.559 -3.267 1.00 0.00 C ATOM 112 CD1 LEU A 63 3.309 8.506 -4.427 1.00 0.00 C ATOM 113 CD2 LEU A 63 0.887 8.583 -3.822 1.00 0.00 C ATOM 0 H LEU A 63 4.261 5.580 -2.665 1.00 0.00 H new ATOM 0 HA LEU A 63 4.389 8.280 -2.009 1.00 0.00 H new ATOM 0 HB2 LEU A 63 2.456 6.420 -2.991 1.00 0.00 H new ATOM 0 HB3 LEU A 63 1.679 7.258 -1.662 1.00 0.00 H new ATOM 0 HG LEU A 63 2.490 9.458 -2.676 1.00 0.00 H new ATOM 0 HD11 LEU A 63 3.180 9.386 -5.057 1.00 0.00 H new ATOM 0 HD12 LEU A 63 4.325 8.487 -4.033 1.00 0.00 H new ATOM 0 HD13 LEU A 63 3.132 7.607 -5.018 1.00 0.00 H new ATOM 0 HD21 LEU A 63 0.757 9.463 -4.452 1.00 0.00 H new ATOM 0 HD22 LEU A 63 0.711 7.684 -4.413 1.00 0.00 H new ATOM 0 HD23 LEU A 63 0.176 8.619 -2.997 1.00 0.00 H new ATOM 125 N CYS A 64 3.527 6.447 0.553 1.00 0.00 N ATOM 126 CA CYS A 64 3.292 6.514 2.023 1.00 0.00 C ATOM 127 C CYS A 64 4.451 5.835 2.754 1.00 0.00 C ATOM 128 O CYS A 64 4.695 6.084 3.918 1.00 0.00 O ATOM 129 CB CYS A 64 1.984 5.794 2.362 1.00 0.00 C ATOM 130 SG CYS A 64 1.685 4.485 1.149 1.00 0.00 S ATOM 0 H CYS A 64 3.626 5.506 0.172 1.00 0.00 H new ATOM 0 HA CYS A 64 3.225 7.556 2.335 1.00 0.00 H new ATOM 0 HB2 CYS A 64 2.039 5.370 3.365 1.00 0.00 H new ATOM 0 HB3 CYS A 64 1.155 6.502 2.361 1.00 0.00 H new ATOM 0 HG CYS A 64 2.026 4.903 -0.034 1.00 0.00 H new ATOM 135 N ARG A 65 5.167 4.979 2.078 1.00 0.00 N ATOM 136 CA ARG A 65 6.311 4.282 2.732 1.00 0.00 C ATOM 137 C ARG A 65 5.785 3.083 3.522 1.00 0.00 C ATOM 138 O ARG A 65 5.929 3.009 4.726 1.00 0.00 O ATOM 139 CB ARG A 65 7.024 5.249 3.680 1.00 0.00 C ATOM 140 CG ARG A 65 8.533 5.003 3.619 1.00 0.00 C ATOM 141 CD ARG A 65 8.859 3.659 4.272 1.00 0.00 C ATOM 142 NE ARG A 65 10.303 3.623 4.639 1.00 0.00 N ATOM 143 CZ ARG A 65 10.706 4.157 5.759 1.00 0.00 C ATOM 144 NH1 ARG A 65 9.842 4.715 6.562 1.00 0.00 N ATOM 145 NH2 ARG A 65 11.971 4.133 6.076 1.00 0.00 N ATOM 0 H ARG A 65 5.009 4.732 1.101 1.00 0.00 H new ATOM 0 HA ARG A 65 7.014 3.939 1.973 1.00 0.00 H new ATOM 0 HB2 ARG A 65 6.801 6.279 3.401 1.00 0.00 H new ATOM 0 HB3 ARG A 65 6.663 5.109 4.699 1.00 0.00 H new ATOM 0 HG2 ARG A 65 8.871 5.007 2.583 1.00 0.00 H new ATOM 0 HG3 ARG A 65 9.064 5.806 4.131 1.00 0.00 H new ATOM 0 HD2 ARG A 65 8.243 3.515 5.160 1.00 0.00 H new ATOM 0 HD3 ARG A 65 8.626 2.844 3.587 1.00 0.00 H new ATOM 0 HE ARG A 65 10.977 3.180 4.014 1.00 0.00 H new ATOM 0 HH11 ARG A 65 8.853 4.733 6.314 1.00 0.00 H new ATOM 0 HH12 ARG A 65 10.156 5.133 7.438 1.00 0.00 H new ATOM 0 HH21 ARG A 65 12.646 3.697 5.448 1.00 0.00 H new ATOM 0 HH22 ARG A 65 12.285 4.551 6.952 1.00 0.00 H new ATOM 159 N ALA A 66 5.176 2.144 2.852 1.00 0.00 N ATOM 160 CA ALA A 66 4.637 0.951 3.561 1.00 0.00 C ATOM 161 C ALA A 66 4.811 -0.286 2.677 1.00 0.00 C ATOM 162 O ALA A 66 5.168 -0.188 1.520 1.00 0.00 O ATOM 163 CB ALA A 66 3.151 1.163 3.853 1.00 0.00 C ATOM 0 H ALA A 66 5.028 2.152 1.843 1.00 0.00 H new ATOM 0 HA ALA A 66 5.176 0.808 4.498 1.00 0.00 H new ATOM 0 HB1 ALA A 66 2.754 0.291 4.372 1.00 0.00 H new ATOM 0 HB2 ALA A 66 3.026 2.046 4.479 1.00 0.00 H new ATOM 0 HB3 ALA A 66 2.612 1.304 2.916 1.00 0.00 H new ATOM 169 N GLY A 67 4.564 -1.449 3.212 1.00 0.00 N ATOM 170 CA GLY A 67 4.718 -2.687 2.399 1.00 0.00 C ATOM 171 C GLY A 67 3.627 -3.690 2.777 1.00 0.00 C ATOM 172 O GLY A 67 3.487 -4.068 3.923 1.00 0.00 O ATOM 0 H GLY A 67 4.263 -1.596 4.175 1.00 0.00 H new ATOM 0 HA2 GLY A 67 4.653 -2.447 1.338 1.00 0.00 H new ATOM 0 HA3 GLY A 67 5.702 -3.124 2.568 1.00 0.00 H new ATOM 176 N CYS A 68 2.854 -4.127 1.820 1.00 0.00 N ATOM 177 CA CYS A 68 1.774 -5.107 2.122 1.00 0.00 C ATOM 178 C CYS A 68 1.778 -6.208 1.056 1.00 0.00 C ATOM 179 O CYS A 68 1.784 -5.932 -0.127 1.00 0.00 O ATOM 180 CB CYS A 68 0.421 -4.394 2.114 1.00 0.00 C ATOM 181 SG CYS A 68 -0.331 -4.509 3.756 1.00 0.00 S ATOM 0 H CYS A 68 2.924 -3.847 0.842 1.00 0.00 H new ATOM 0 HA CYS A 68 1.945 -5.548 3.104 1.00 0.00 H new ATOM 0 HB2 CYS A 68 0.550 -3.349 1.834 1.00 0.00 H new ATOM 0 HB3 CYS A 68 -0.235 -4.845 1.369 1.00 0.00 H new ATOM 0 HG CYS A 68 -1.480 -3.901 3.751 1.00 0.00 H new ATOM 187 N PRO A 69 1.779 -7.446 1.474 1.00 0.00 N ATOM 188 CA PRO A 69 1.787 -8.608 0.541 1.00 0.00 C ATOM 189 C PRO A 69 0.439 -8.805 -0.154 1.00 0.00 C ATOM 190 O PRO A 69 0.274 -9.690 -0.970 1.00 0.00 O ATOM 191 CB PRO A 69 2.104 -9.801 1.445 1.00 0.00 C ATOM 192 CG PRO A 69 1.652 -9.397 2.809 1.00 0.00 C ATOM 193 CD PRO A 69 1.772 -7.873 2.882 1.00 0.00 C ATOM 0 HA PRO A 69 2.507 -8.472 -0.266 1.00 0.00 H new ATOM 0 HB2 PRO A 69 1.584 -10.698 1.109 1.00 0.00 H new ATOM 0 HB3 PRO A 69 3.170 -10.028 1.436 1.00 0.00 H new ATOM 0 HG2 PRO A 69 0.624 -9.713 2.985 1.00 0.00 H new ATOM 0 HG3 PRO A 69 2.266 -9.870 3.575 1.00 0.00 H new ATOM 0 HD2 PRO A 69 0.937 -7.433 3.428 1.00 0.00 H new ATOM 0 HD3 PRO A 69 2.684 -7.569 3.395 1.00 0.00 H new ATOM 201 N SER A 70 -0.526 -7.987 0.158 1.00 0.00 N ATOM 202 CA SER A 70 -1.857 -8.130 -0.491 1.00 0.00 C ATOM 203 C SER A 70 -2.091 -6.947 -1.432 1.00 0.00 C ATOM 204 O SER A 70 -1.800 -5.814 -1.105 1.00 0.00 O ATOM 205 CB SER A 70 -2.947 -8.155 0.580 1.00 0.00 C ATOM 206 OG SER A 70 -2.345 -8.072 1.864 1.00 0.00 O ATOM 0 H SER A 70 -0.450 -7.227 0.834 1.00 0.00 H new ATOM 0 HA SER A 70 -1.888 -9.059 -1.060 1.00 0.00 H new ATOM 0 HB2 SER A 70 -3.636 -7.323 0.434 1.00 0.00 H new ATOM 0 HB3 SER A 70 -3.532 -9.071 0.498 1.00 0.00 H new ATOM 0 HG SER A 70 -3.041 -8.086 2.553 1.00 0.00 H new ATOM 212 N LEU A 71 -2.614 -7.203 -2.599 1.00 0.00 N ATOM 213 CA LEU A 71 -2.866 -6.094 -3.561 1.00 0.00 C ATOM 214 C LEU A 71 -4.207 -5.431 -3.236 1.00 0.00 C ATOM 215 O LEU A 71 -4.335 -4.224 -3.257 1.00 0.00 O ATOM 216 CB LEU A 71 -2.904 -6.653 -4.985 1.00 0.00 C ATOM 217 CG LEU A 71 -2.307 -5.628 -5.951 1.00 0.00 C ATOM 218 CD1 LEU A 71 -2.364 -6.178 -7.378 1.00 0.00 C ATOM 219 CD2 LEU A 71 -3.112 -4.329 -5.874 1.00 0.00 C ATOM 0 H LEU A 71 -2.878 -8.132 -2.928 1.00 0.00 H new ATOM 0 HA LEU A 71 -2.068 -5.356 -3.482 1.00 0.00 H new ATOM 0 HB2 LEU A 71 -2.343 -7.586 -5.036 1.00 0.00 H new ATOM 0 HB3 LEU A 71 -3.931 -6.882 -5.270 1.00 0.00 H new ATOM 0 HG LEU A 71 -1.270 -5.432 -5.678 1.00 0.00 H new ATOM 0 HD11 LEU A 71 -1.939 -5.448 -8.067 1.00 0.00 H new ATOM 0 HD12 LEU A 71 -1.793 -7.105 -7.434 1.00 0.00 H new ATOM 0 HD13 LEU A 71 -3.401 -6.374 -7.651 1.00 0.00 H new ATOM 0 HD21 LEU A 71 -2.688 -3.597 -6.562 1.00 0.00 H new ATOM 0 HD22 LEU A 71 -4.148 -4.526 -6.148 1.00 0.00 H new ATOM 0 HD23 LEU A 71 -3.074 -3.937 -4.858 1.00 0.00 H new ATOM 231 N ALA A 72 -5.208 -6.213 -2.935 1.00 0.00 N ATOM 232 CA ALA A 72 -6.539 -5.628 -2.609 1.00 0.00 C ATOM 233 C ALA A 72 -6.387 -4.619 -1.468 1.00 0.00 C ATOM 234 O ALA A 72 -6.881 -3.511 -1.537 1.00 0.00 O ATOM 235 CB ALA A 72 -7.496 -6.743 -2.181 1.00 0.00 C ATOM 0 H ALA A 72 -5.161 -7.231 -2.901 1.00 0.00 H new ATOM 0 HA ALA A 72 -6.940 -5.124 -3.489 1.00 0.00 H new ATOM 0 HB1 ALA A 72 -8.470 -6.315 -1.942 1.00 0.00 H new ATOM 0 HB2 ALA A 72 -7.604 -7.461 -2.994 1.00 0.00 H new ATOM 0 HB3 ALA A 72 -7.096 -7.248 -1.302 1.00 0.00 H new ATOM 241 N SER A 73 -5.706 -4.994 -0.420 1.00 0.00 N ATOM 242 CA SER A 73 -5.521 -4.054 0.722 1.00 0.00 C ATOM 243 C SER A 73 -4.895 -2.754 0.214 1.00 0.00 C ATOM 244 O SER A 73 -5.347 -1.671 0.528 1.00 0.00 O ATOM 245 CB SER A 73 -4.601 -4.690 1.764 1.00 0.00 C ATOM 246 OG SER A 73 -4.862 -4.112 3.035 1.00 0.00 O ATOM 0 H SER A 73 -5.270 -5.909 -0.305 1.00 0.00 H new ATOM 0 HA SER A 73 -6.488 -3.839 1.176 1.00 0.00 H new ATOM 0 HB2 SER A 73 -4.764 -5.767 1.801 1.00 0.00 H new ATOM 0 HB3 SER A 73 -3.558 -4.535 1.488 1.00 0.00 H new ATOM 0 HG SER A 73 -4.275 -4.519 3.706 1.00 0.00 H new ATOM 252 N MET A 74 -3.858 -2.853 -0.572 1.00 0.00 N ATOM 253 CA MET A 74 -3.205 -1.622 -1.101 1.00 0.00 C ATOM 254 C MET A 74 -4.154 -0.923 -2.075 1.00 0.00 C ATOM 255 O MET A 74 -4.356 0.273 -2.011 1.00 0.00 O ATOM 256 CB MET A 74 -1.914 -2.002 -1.831 1.00 0.00 C ATOM 257 CG MET A 74 -1.314 -0.758 -2.487 1.00 0.00 C ATOM 258 SD MET A 74 -2.164 -0.431 -4.051 1.00 0.00 S ATOM 259 CE MET A 74 -0.908 -1.139 -5.144 1.00 0.00 C ATOM 0 H MET A 74 -3.435 -3.732 -0.870 1.00 0.00 H new ATOM 0 HA MET A 74 -2.970 -0.951 -0.275 1.00 0.00 H new ATOM 0 HB2 MET A 74 -1.201 -2.436 -1.130 1.00 0.00 H new ATOM 0 HB3 MET A 74 -2.120 -2.761 -2.586 1.00 0.00 H new ATOM 0 HG2 MET A 74 -1.411 0.100 -1.822 1.00 0.00 H new ATOM 0 HG3 MET A 74 -0.249 -0.905 -2.664 1.00 0.00 H new ATOM 0 HE1 MET A 74 -1.232 -1.043 -6.180 1.00 0.00 H new ATOM 0 HE2 MET A 74 0.034 -0.608 -5.008 1.00 0.00 H new ATOM 0 HE3 MET A 74 -0.768 -2.193 -4.903 1.00 0.00 H new ATOM 269 N GLN A 75 -4.740 -1.661 -2.978 1.00 0.00 N ATOM 270 CA GLN A 75 -5.678 -1.040 -3.955 1.00 0.00 C ATOM 271 C GLN A 75 -6.806 -0.334 -3.199 1.00 0.00 C ATOM 272 O GLN A 75 -7.224 0.749 -3.557 1.00 0.00 O ATOM 273 CB GLN A 75 -6.269 -2.125 -4.856 1.00 0.00 C ATOM 274 CG GLN A 75 -6.514 -1.552 -6.253 1.00 0.00 C ATOM 275 CD GLN A 75 -7.475 -0.366 -6.157 1.00 0.00 C ATOM 276 OE1 GLN A 75 -7.084 0.765 -6.372 1.00 0.00 O ATOM 277 NE2 GLN A 75 -8.722 -0.575 -5.840 1.00 0.00 N ATOM 0 H GLN A 75 -4.610 -2.667 -3.081 1.00 0.00 H new ATOM 0 HA GLN A 75 -5.140 -0.315 -4.566 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -5.589 -2.974 -4.914 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -7.204 -2.494 -4.434 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -5.571 -1.234 -6.698 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -6.931 -2.320 -6.905 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -9.050 -1.524 -5.660 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -9.370 0.210 -5.772 1.00 0.00 H new ATOM 286 N ALA A 76 -7.303 -0.941 -2.156 1.00 0.00 N ATOM 287 CA ALA A 76 -8.402 -0.307 -1.375 1.00 0.00 C ATOM 288 C ALA A 76 -7.867 0.928 -0.650 1.00 0.00 C ATOM 289 O ALA A 76 -8.595 1.860 -0.370 1.00 0.00 O ATOM 290 CB ALA A 76 -8.938 -1.306 -0.349 1.00 0.00 C ATOM 0 H ALA A 76 -6.995 -1.850 -1.811 1.00 0.00 H new ATOM 0 HA ALA A 76 -9.204 -0.012 -2.051 1.00 0.00 H new ATOM 0 HB1 ALA A 76 -9.742 -0.844 0.223 1.00 0.00 H new ATOM 0 HB2 ALA A 76 -9.320 -2.187 -0.864 1.00 0.00 H new ATOM 0 HB3 ALA A 76 -8.135 -1.600 0.326 1.00 0.00 H new ATOM 296 N HIS A 77 -6.600 0.944 -0.348 1.00 0.00 N ATOM 297 CA HIS A 77 -6.015 2.120 0.355 1.00 0.00 C ATOM 298 C HIS A 77 -5.779 3.235 -0.662 1.00 0.00 C ATOM 299 O HIS A 77 -5.808 4.407 -0.339 1.00 0.00 O ATOM 300 CB HIS A 77 -4.687 1.716 1.009 1.00 0.00 C ATOM 301 CG HIS A 77 -3.575 2.596 0.503 1.00 0.00 C ATOM 302 ND1 HIS A 77 -2.910 2.337 -0.685 1.00 0.00 N ATOM 303 CD2 HIS A 77 -3.002 3.734 1.014 1.00 0.00 C ATOM 304 CE1 HIS A 77 -1.984 3.300 -0.848 1.00 0.00 C ATOM 305 NE2 HIS A 77 -1.998 4.177 0.159 1.00 0.00 N ATOM 0 H HIS A 77 -5.943 0.193 -0.558 1.00 0.00 H new ATOM 0 HA HIS A 77 -6.697 2.471 1.129 1.00 0.00 H new ATOM 0 HB2 HIS A 77 -4.765 1.802 2.093 1.00 0.00 H new ATOM 0 HB3 HIS A 77 -4.465 0.672 0.787 1.00 0.00 H new ATOM 0 HD1 HIS A 77 -3.089 1.559 -1.320 1.00 0.00 H new ATOM 0 HD2 HIS A 77 -3.287 4.213 1.939 1.00 0.00 H new ATOM 0 HE1 HIS A 77 -1.311 3.357 -1.691 1.00 0.00 H new ATOM 313 N MET A 78 -5.548 2.873 -1.892 1.00 0.00 N ATOM 314 CA MET A 78 -5.310 3.897 -2.945 1.00 0.00 C ATOM 315 C MET A 78 -6.539 4.800 -3.068 1.00 0.00 C ATOM 316 O MET A 78 -6.436 5.961 -3.415 1.00 0.00 O ATOM 317 CB MET A 78 -5.059 3.192 -4.277 1.00 0.00 C ATOM 318 CG MET A 78 -3.571 2.871 -4.412 1.00 0.00 C ATOM 319 SD MET A 78 -2.760 4.159 -5.390 1.00 0.00 S ATOM 320 CE MET A 78 -3.044 3.420 -7.018 1.00 0.00 C ATOM 0 H MET A 78 -5.514 1.906 -2.215 1.00 0.00 H new ATOM 0 HA MET A 78 -4.444 4.503 -2.680 1.00 0.00 H new ATOM 0 HB2 MET A 78 -5.646 2.275 -4.331 1.00 0.00 H new ATOM 0 HB3 MET A 78 -5.381 3.826 -5.103 1.00 0.00 H new ATOM 0 HG2 MET A 78 -3.112 2.805 -3.426 1.00 0.00 H new ATOM 0 HG3 MET A 78 -3.440 1.900 -4.890 1.00 0.00 H new ATOM 0 HE1 MET A 78 -2.617 4.062 -7.788 1.00 0.00 H new ATOM 0 HE2 MET A 78 -2.571 2.439 -7.060 1.00 0.00 H new ATOM 0 HE3 MET A 78 -4.116 3.314 -7.188 1.00 0.00 H new ATOM 330 N ARG A 79 -7.702 4.278 -2.789 1.00 0.00 N ATOM 331 CA ARG A 79 -8.934 5.108 -2.893 1.00 0.00 C ATOM 332 C ARG A 79 -8.947 6.142 -1.766 1.00 0.00 C ATOM 333 O ARG A 79 -9.675 7.113 -1.809 1.00 0.00 O ATOM 334 CB ARG A 79 -10.167 4.207 -2.774 1.00 0.00 C ATOM 335 CG ARG A 79 -11.433 5.041 -2.983 1.00 0.00 C ATOM 336 CD ARG A 79 -12.371 4.853 -1.790 1.00 0.00 C ATOM 337 NE ARG A 79 -13.711 5.416 -2.119 1.00 0.00 N ATOM 338 CZ ARG A 79 -14.780 4.939 -1.542 1.00 0.00 C ATOM 339 NH1 ARG A 79 -14.674 3.970 -0.675 1.00 0.00 N ATOM 340 NH2 ARG A 79 -15.952 5.433 -1.830 1.00 0.00 N ATOM 0 H ARG A 79 -7.852 3.313 -2.494 1.00 0.00 H new ATOM 0 HA ARG A 79 -8.949 5.619 -3.856 1.00 0.00 H new ATOM 0 HB2 ARG A 79 -10.119 3.408 -3.514 1.00 0.00 H new ATOM 0 HB3 ARG A 79 -10.190 3.732 -1.793 1.00 0.00 H new ATOM 0 HG2 ARG A 79 -11.174 6.094 -3.093 1.00 0.00 H new ATOM 0 HG3 ARG A 79 -11.933 4.738 -3.903 1.00 0.00 H new ATOM 0 HD2 ARG A 79 -12.459 3.794 -1.546 1.00 0.00 H new ATOM 0 HD3 ARG A 79 -11.962 5.350 -0.910 1.00 0.00 H new ATOM 0 HE ARG A 79 -13.793 6.175 -2.796 1.00 0.00 H new ATOM 0 HH11 ARG A 79 -13.756 3.586 -0.449 1.00 0.00 H new ATOM 0 HH12 ARG A 79 -15.509 3.596 -0.223 1.00 0.00 H new ATOM 0 HH21 ARG A 79 -16.033 6.192 -2.506 1.00 0.00 H new ATOM 0 HH22 ARG A 79 -16.787 5.060 -1.379 1.00 0.00 H new