USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 210 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 58 CYS SG : rot 163:sc= -0.807 USER MOD Set 1.2: A 61 CYS SG : rot -65:sc= -0.522 USER MOD Set 1.3: A 66 HIS : no HE2:sc= -4.91! K(o=-13!,f=-14) USER MOD Set 1.4: A 71 CYS SG : rot 101:sc= -6.32! USER MOD Set 1.5: A 73 SER OG : rot 180:sc= 0 USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 69 SER OG : rot 180:sc= 0 USER MOD Single : A 72 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 74 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 77 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 80 ASN : amide:sc= -3.2! K(o=-3.2!,f=-1.8) USER MOD ----------------------------------------------------------------- ATOM 36 N LEU A 57 4.376 -5.276 -7.272 1.00 0.00 N ATOM 37 CA LEU A 57 5.451 -6.246 -7.149 1.00 0.00 C ATOM 38 C LEU A 57 6.063 -6.148 -5.750 1.00 0.00 C ATOM 39 O LEU A 57 6.775 -5.191 -5.446 1.00 0.00 O ATOM 40 CB LEU A 57 6.466 -6.066 -8.279 1.00 0.00 C ATOM 41 CG LEU A 57 7.399 -7.251 -8.537 1.00 0.00 C ATOM 42 CD1 LEU A 57 6.707 -8.575 -8.210 1.00 0.00 C ATOM 43 CD2 LEU A 57 7.935 -7.224 -9.970 1.00 0.00 C ATOM 0 HA LEU A 57 5.065 -7.259 -7.257 1.00 0.00 H new ATOM 0 HB2 LEU A 57 5.922 -5.850 -9.199 1.00 0.00 H new ATOM 0 HB3 LEU A 57 7.076 -5.190 -8.057 1.00 0.00 H new ATOM 0 HG LEU A 57 8.256 -7.162 -7.870 1.00 0.00 H new ATOM 0 HD11 LEU A 57 7.392 -9.401 -8.402 1.00 0.00 H new ATOM 0 HD12 LEU A 57 6.414 -8.583 -7.160 1.00 0.00 H new ATOM 0 HD13 LEU A 57 5.821 -8.686 -8.834 1.00 0.00 H new ATOM 0 HD21 LEU A 57 8.595 -8.077 -10.128 1.00 0.00 H new ATOM 0 HD22 LEU A 57 7.102 -7.276 -10.671 1.00 0.00 H new ATOM 0 HD23 LEU A 57 8.490 -6.300 -10.134 1.00 0.00 H new ATOM 55 N CYS A 58 5.764 -7.150 -4.936 1.00 0.00 N ATOM 56 CA CYS A 58 6.277 -7.188 -3.577 1.00 0.00 C ATOM 57 C CYS A 58 7.737 -6.733 -3.601 1.00 0.00 C ATOM 58 O CYS A 58 8.627 -7.510 -3.944 1.00 0.00 O ATOM 59 CB CYS A 58 6.121 -8.576 -2.953 1.00 0.00 C ATOM 60 SG CYS A 58 6.736 -8.560 -1.230 1.00 0.00 S ATOM 0 H CYS A 58 5.173 -7.941 -5.191 1.00 0.00 H new ATOM 0 HA CYS A 58 5.698 -6.512 -2.948 1.00 0.00 H new ATOM 0 HB2 CYS A 58 5.073 -8.876 -2.971 1.00 0.00 H new ATOM 0 HB3 CYS A 58 6.673 -9.311 -3.538 1.00 0.00 H new ATOM 0 HG CYS A 58 6.283 -9.602 -0.598 1.00 0.00 H new ATOM 65 N PRO A 59 7.944 -5.444 -3.223 1.00 0.00 N ATOM 66 CA PRO A 59 9.281 -4.876 -3.198 1.00 0.00 C ATOM 67 C PRO A 59 10.074 -5.392 -1.995 1.00 0.00 C ATOM 68 O PRO A 59 11.214 -4.985 -1.777 1.00 0.00 O ATOM 69 CB PRO A 59 9.070 -3.371 -3.169 1.00 0.00 C ATOM 70 CG PRO A 59 7.636 -3.161 -2.710 1.00 0.00 C ATOM 71 CD PRO A 59 6.914 -4.495 -2.811 1.00 0.00 C ATOM 0 HA PRO A 59 9.876 -5.164 -4.065 1.00 0.00 H new ATOM 0 HB2 PRO A 59 9.773 -2.891 -2.488 1.00 0.00 H new ATOM 0 HB3 PRO A 59 9.233 -2.935 -4.154 1.00 0.00 H new ATOM 0 HG2 PRO A 59 7.614 -2.792 -1.685 1.00 0.00 H new ATOM 0 HG3 PRO A 59 7.143 -2.412 -3.330 1.00 0.00 H new ATOM 0 HD2 PRO A 59 6.473 -4.780 -1.856 1.00 0.00 H new ATOM 0 HD3 PRO A 59 6.102 -4.452 -3.537 1.00 0.00 H new ATOM 79 N ARG A 60 9.438 -6.281 -1.246 1.00 0.00 N ATOM 80 CA ARG A 60 10.069 -6.857 -0.071 1.00 0.00 C ATOM 81 C ARG A 60 10.888 -8.090 -0.458 1.00 0.00 C ATOM 82 O ARG A 60 12.109 -8.101 -0.308 1.00 0.00 O ATOM 83 CB ARG A 60 9.026 -7.254 0.976 1.00 0.00 C ATOM 84 CG ARG A 60 9.101 -6.339 2.200 1.00 0.00 C ATOM 85 CD ARG A 60 9.916 -6.988 3.320 1.00 0.00 C ATOM 86 NE ARG A 60 11.343 -6.621 3.186 1.00 0.00 N ATOM 87 CZ ARG A 60 12.299 -6.993 4.048 1.00 0.00 C ATOM 88 NH1 ARG A 60 11.985 -7.743 5.114 1.00 0.00 N ATOM 89 NH2 ARG A 60 13.568 -6.613 3.846 1.00 0.00 N ATOM 0 H ARG A 60 8.492 -6.616 -1.430 1.00 0.00 H new ATOM 0 HA ARG A 60 10.726 -6.100 0.356 1.00 0.00 H new ATOM 0 HB2 ARG A 60 8.029 -7.202 0.539 1.00 0.00 H new ATOM 0 HB3 ARG A 60 9.187 -8.288 1.280 1.00 0.00 H new ATOM 0 HG2 ARG A 60 9.554 -5.388 1.920 1.00 0.00 H new ATOM 0 HG3 ARG A 60 8.095 -6.120 2.557 1.00 0.00 H new ATOM 0 HD2 ARG A 60 9.538 -6.664 4.290 1.00 0.00 H new ATOM 0 HD3 ARG A 60 9.805 -8.072 3.280 1.00 0.00 H new ATOM 0 HE ARG A 60 11.616 -6.049 2.387 1.00 0.00 H new ATOM 0 HH11 ARG A 60 11.019 -8.030 5.269 1.00 0.00 H new ATOM 0 HH12 ARG A 60 12.713 -8.026 5.770 1.00 0.00 H new ATOM 0 HH21 ARG A 60 13.806 -6.041 3.036 1.00 0.00 H new ATOM 0 HH22 ARG A 60 14.296 -6.896 4.502 1.00 0.00 H new ATOM 103 N CYS A 61 10.183 -9.098 -0.950 1.00 0.00 N ATOM 104 CA CYS A 61 10.829 -10.333 -1.361 1.00 0.00 C ATOM 105 C CYS A 61 11.135 -10.241 -2.857 1.00 0.00 C ATOM 106 O CYS A 61 12.178 -10.709 -3.311 1.00 0.00 O ATOM 107 CB CYS A 61 9.974 -11.557 -1.027 1.00 0.00 C ATOM 108 SG CYS A 61 8.565 -11.671 -2.189 1.00 0.00 S ATOM 0 H CYS A 61 9.171 -9.085 -1.073 1.00 0.00 H new ATOM 0 HA CYS A 61 11.760 -10.460 -0.809 1.00 0.00 H new ATOM 0 HB2 CYS A 61 10.580 -12.461 -1.087 1.00 0.00 H new ATOM 0 HB3 CYS A 61 9.607 -11.486 -0.003 1.00 0.00 H new ATOM 0 HG CYS A 61 7.777 -10.652 -2.016 1.00 0.00 H new ATOM 113 N LYS A 62 10.207 -9.634 -3.582 1.00 0.00 N ATOM 114 CA LYS A 62 10.364 -9.475 -5.017 1.00 0.00 C ATOM 115 C LYS A 62 10.264 -10.844 -5.692 1.00 0.00 C ATOM 116 O LYS A 62 11.128 -11.214 -6.486 1.00 0.00 O ATOM 117 CB LYS A 62 11.660 -8.726 -5.335 1.00 0.00 C ATOM 118 CG LYS A 62 11.374 -7.270 -5.707 1.00 0.00 C ATOM 119 CD LYS A 62 12.339 -6.322 -4.991 1.00 0.00 C ATOM 120 CE LYS A 62 13.396 -5.783 -5.957 1.00 0.00 C ATOM 121 NZ LYS A 62 13.702 -4.367 -5.654 1.00 0.00 N ATOM 0 H LYS A 62 9.343 -9.246 -3.202 1.00 0.00 H new ATOM 0 HA LYS A 62 9.560 -8.860 -5.422 1.00 0.00 H new ATOM 0 HB2 LYS A 62 12.325 -8.761 -4.472 1.00 0.00 H new ATOM 0 HB3 LYS A 62 12.178 -9.220 -6.157 1.00 0.00 H new ATOM 0 HG2 LYS A 62 11.466 -7.142 -6.786 1.00 0.00 H new ATOM 0 HG3 LYS A 62 10.347 -7.018 -5.442 1.00 0.00 H new ATOM 0 HD2 LYS A 62 11.783 -5.492 -4.555 1.00 0.00 H new ATOM 0 HD3 LYS A 62 12.826 -6.846 -4.169 1.00 0.00 H new ATOM 0 HE2 LYS A 62 14.304 -6.381 -5.882 1.00 0.00 H new ATOM 0 HE3 LYS A 62 13.039 -5.872 -6.983 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 14.421 -4.017 -6.319 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 12.837 -3.797 -5.748 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 14.063 -4.290 -4.682 1.00 0.00 H new ATOM 135 N LYS A 63 9.203 -11.561 -5.352 1.00 0.00 N ATOM 136 CA LYS A 63 8.979 -12.881 -5.915 1.00 0.00 C ATOM 137 C LYS A 63 7.498 -13.037 -6.266 1.00 0.00 C ATOM 138 O LYS A 63 7.026 -14.148 -6.503 1.00 0.00 O ATOM 139 CB LYS A 63 9.503 -13.963 -4.968 1.00 0.00 C ATOM 140 CG LYS A 63 10.877 -14.465 -5.417 1.00 0.00 C ATOM 141 CD LYS A 63 11.792 -14.708 -4.215 1.00 0.00 C ATOM 142 CE LYS A 63 13.174 -14.095 -4.444 1.00 0.00 C ATOM 143 NZ LYS A 63 14.123 -15.122 -4.930 1.00 0.00 N ATOM 0 H LYS A 63 8.488 -11.252 -4.693 1.00 0.00 H new ATOM 0 HA LYS A 63 9.541 -13.000 -6.841 1.00 0.00 H new ATOM 0 HB2 LYS A 63 9.570 -13.564 -3.956 1.00 0.00 H new ATOM 0 HB3 LYS A 63 8.800 -14.795 -4.936 1.00 0.00 H new ATOM 0 HG2 LYS A 63 10.763 -15.389 -5.984 1.00 0.00 H new ATOM 0 HG3 LYS A 63 11.334 -13.735 -6.085 1.00 0.00 H new ATOM 0 HD2 LYS A 63 11.344 -14.278 -3.320 1.00 0.00 H new ATOM 0 HD3 LYS A 63 11.890 -15.779 -4.039 1.00 0.00 H new ATOM 0 HE2 LYS A 63 13.103 -13.285 -5.169 1.00 0.00 H new ATOM 0 HE3 LYS A 63 13.544 -13.660 -3.515 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 15.056 -14.689 -5.080 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 14.204 -15.882 -4.224 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 13.777 -15.518 -5.827 1.00 0.00 H new ATOM 157 N GLY A 64 6.806 -11.907 -6.289 1.00 0.00 N ATOM 158 CA GLY A 64 5.389 -11.904 -6.608 1.00 0.00 C ATOM 159 C GLY A 64 4.730 -10.595 -6.167 1.00 0.00 C ATOM 160 O GLY A 64 5.206 -9.937 -5.243 1.00 0.00 O ATOM 0 H GLY A 64 7.201 -10.987 -6.092 1.00 0.00 H new ATOM 0 HA2 GLY A 64 5.254 -12.040 -7.681 1.00 0.00 H new ATOM 0 HA3 GLY A 64 4.900 -12.745 -6.116 1.00 0.00 H new ATOM 164 N TYR A 65 3.646 -10.256 -6.848 1.00 0.00 N ATOM 165 CA TYR A 65 2.917 -9.038 -6.538 1.00 0.00 C ATOM 166 C TYR A 65 1.986 -9.245 -5.342 1.00 0.00 C ATOM 167 O TYR A 65 1.141 -10.139 -5.357 1.00 0.00 O ATOM 168 CB TYR A 65 2.076 -8.723 -7.776 1.00 0.00 C ATOM 169 CG TYR A 65 2.899 -8.330 -9.005 1.00 0.00 C ATOM 170 CD1 TYR A 65 3.440 -9.308 -9.814 1.00 0.00 C ATOM 171 CD2 TYR A 65 3.100 -6.998 -9.304 1.00 0.00 C ATOM 172 CE1 TYR A 65 4.215 -8.939 -10.971 1.00 0.00 C ATOM 173 CE2 TYR A 65 3.874 -6.628 -10.460 1.00 0.00 C ATOM 174 CZ TYR A 65 4.394 -7.617 -11.236 1.00 0.00 C ATOM 175 OH TYR A 65 5.125 -7.268 -12.328 1.00 0.00 O ATOM 0 H TYR A 65 3.254 -10.804 -7.614 1.00 0.00 H new ATOM 0 HA TYR A 65 3.606 -8.232 -6.285 1.00 0.00 H new ATOM 0 HB2 TYR A 65 1.469 -9.595 -8.022 1.00 0.00 H new ATOM 0 HB3 TYR A 65 1.388 -7.912 -7.538 1.00 0.00 H new ATOM 0 HD1 TYR A 65 3.282 -10.350 -9.580 1.00 0.00 H new ATOM 0 HD2 TYR A 65 2.676 -6.233 -8.670 1.00 0.00 H new ATOM 0 HE1 TYR A 65 4.644 -9.694 -11.613 1.00 0.00 H new ATOM 0 HE2 TYR A 65 4.038 -5.589 -10.706 1.00 0.00 H new ATOM 0 HH TYR A 65 5.169 -6.291 -12.394 1.00 0.00 H new ATOM 185 N HIS A 66 2.172 -8.404 -4.335 1.00 0.00 N ATOM 186 CA HIS A 66 1.359 -8.484 -3.134 1.00 0.00 C ATOM 187 C HIS A 66 1.844 -7.450 -2.116 1.00 0.00 C ATOM 188 O HIS A 66 2.885 -6.824 -2.310 1.00 0.00 O ATOM 189 CB HIS A 66 1.353 -9.908 -2.575 1.00 0.00 C ATOM 190 CG HIS A 66 2.729 -10.510 -2.415 1.00 0.00 C ATOM 191 ND1 HIS A 66 3.207 -11.516 -3.238 1.00 0.00 N ATOM 192 CD2 HIS A 66 3.723 -10.238 -1.521 1.00 0.00 C ATOM 193 CE1 HIS A 66 4.434 -11.827 -2.846 1.00 0.00 C ATOM 194 NE2 HIS A 66 4.752 -11.035 -1.782 1.00 0.00 N ATOM 0 H HIS A 66 2.874 -7.664 -4.327 1.00 0.00 H new ATOM 0 HA HIS A 66 0.323 -8.247 -3.376 1.00 0.00 H new ATOM 0 HB2 HIS A 66 0.854 -9.905 -1.606 1.00 0.00 H new ATOM 0 HB3 HIS A 66 0.764 -10.544 -3.235 1.00 0.00 H new ATOM 0 HD1 HIS A 66 2.701 -11.944 -4.013 1.00 0.00 H new ATOM 0 HD2 HIS A 66 3.680 -9.499 -0.734 1.00 0.00 H new ATOM 0 HE1 HIS A 66 5.071 -12.577 -3.291 1.00 0.00 H new ATOM 202 N TRP A 67 1.066 -7.302 -1.054 1.00 0.00 N ATOM 203 CA TRP A 67 1.403 -6.355 -0.005 1.00 0.00 C ATOM 204 C TRP A 67 2.526 -6.962 0.838 1.00 0.00 C ATOM 205 O TRP A 67 2.600 -8.180 0.995 1.00 0.00 O ATOM 206 CB TRP A 67 0.168 -5.987 0.819 1.00 0.00 C ATOM 207 CG TRP A 67 -0.733 -4.942 0.158 1.00 0.00 C ATOM 208 CD1 TRP A 67 -1.635 -5.128 -0.815 1.00 0.00 C ATOM 209 CD2 TRP A 67 -0.783 -3.532 0.464 1.00 0.00 C ATOM 210 NE1 TRP A 67 -2.260 -3.946 -1.158 1.00 0.00 N ATOM 211 CE2 TRP A 67 -1.726 -2.945 -0.355 1.00 0.00 C ATOM 212 CE3 TRP A 67 -0.056 -2.779 1.402 1.00 0.00 C ATOM 213 CZ2 TRP A 67 -2.028 -1.578 -0.319 1.00 0.00 C ATOM 214 CZ3 TRP A 67 -0.369 -1.414 1.425 1.00 0.00 C ATOM 215 CH2 TRP A 67 -1.315 -0.808 0.608 1.00 0.00 C ATOM 0 H TRP A 67 0.203 -7.822 -0.897 1.00 0.00 H new ATOM 0 HA TRP A 67 1.757 -5.417 -0.432 1.00 0.00 H new ATOM 0 HB2 TRP A 67 -0.415 -6.889 1.004 1.00 0.00 H new ATOM 0 HB3 TRP A 67 0.491 -5.611 1.790 1.00 0.00 H new ATOM 0 HD1 TRP A 67 -1.847 -6.083 -1.273 1.00 0.00 H new ATOM 0 HE1 TRP A 67 -2.981 -3.829 -1.870 1.00 0.00 H new ATOM 0 HE3 TRP A 67 0.685 -3.218 2.053 1.00 0.00 H new ATOM 0 HZ2 TRP A 67 -2.770 -1.141 -0.971 1.00 0.00 H new ATOM 0 HZ3 TRP A 67 0.162 -0.789 2.127 1.00 0.00 H new ATOM 0 HH2 TRP A 67 -1.500 0.253 0.688 1.00 0.00 H new ATOM 226 N LYS A 68 3.372 -6.086 1.359 1.00 0.00 N ATOM 227 CA LYS A 68 4.487 -6.520 2.182 1.00 0.00 C ATOM 228 C LYS A 68 3.971 -7.447 3.285 1.00 0.00 C ATOM 229 O LYS A 68 4.502 -8.539 3.482 1.00 0.00 O ATOM 230 CB LYS A 68 5.267 -5.314 2.708 1.00 0.00 C ATOM 231 CG LYS A 68 4.386 -4.438 3.601 1.00 0.00 C ATOM 232 CD LYS A 68 5.134 -3.179 4.044 1.00 0.00 C ATOM 233 CE LYS A 68 4.545 -1.931 3.386 1.00 0.00 C ATOM 234 NZ LYS A 68 5.595 -0.907 3.183 1.00 0.00 N ATOM 0 H LYS A 68 3.307 -5.077 1.227 1.00 0.00 H new ATOM 0 HA LYS A 68 5.197 -7.095 1.588 1.00 0.00 H new ATOM 0 HB2 LYS A 68 6.136 -5.656 3.271 1.00 0.00 H new ATOM 0 HB3 LYS A 68 5.641 -4.725 1.871 1.00 0.00 H new ATOM 0 HG2 LYS A 68 3.481 -4.157 3.062 1.00 0.00 H new ATOM 0 HG3 LYS A 68 4.072 -5.006 4.477 1.00 0.00 H new ATOM 0 HD2 LYS A 68 5.080 -3.082 5.128 1.00 0.00 H new ATOM 0 HD3 LYS A 68 6.189 -3.268 3.784 1.00 0.00 H new ATOM 0 HE2 LYS A 68 4.096 -2.195 2.428 1.00 0.00 H new ATOM 0 HE3 LYS A 68 3.749 -1.525 4.010 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 5.178 -0.066 2.735 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 6.005 -0.643 4.102 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 6.341 -1.292 2.569 1.00 0.00 H new ATOM 248 N SER A 69 2.942 -6.978 3.974 1.00 0.00 N ATOM 249 CA SER A 69 2.348 -7.751 5.052 1.00 0.00 C ATOM 250 C SER A 69 1.635 -8.980 4.483 1.00 0.00 C ATOM 251 O SER A 69 1.424 -9.962 5.192 1.00 0.00 O ATOM 252 CB SER A 69 1.370 -6.900 5.866 1.00 0.00 C ATOM 253 OG SER A 69 0.303 -6.399 5.065 1.00 0.00 O ATOM 0 H SER A 69 2.504 -6.072 3.807 1.00 0.00 H new ATOM 0 HA SER A 69 3.146 -8.077 5.719 1.00 0.00 H new ATOM 0 HB2 SER A 69 0.962 -7.497 6.681 1.00 0.00 H new ATOM 0 HB3 SER A 69 1.906 -6.066 6.319 1.00 0.00 H new ATOM 0 HG SER A 69 -0.300 -5.863 5.621 1.00 0.00 H new ATOM 259 N GLU A 70 1.285 -8.884 3.209 1.00 0.00 N ATOM 260 CA GLU A 70 0.601 -9.976 2.537 1.00 0.00 C ATOM 261 C GLU A 70 1.617 -10.954 1.944 1.00 0.00 C ATOM 262 O GLU A 70 1.241 -11.983 1.385 1.00 0.00 O ATOM 263 CB GLU A 70 -0.346 -9.448 1.458 1.00 0.00 C ATOM 264 CG GLU A 70 -1.534 -8.714 2.082 1.00 0.00 C ATOM 265 CD GLU A 70 -2.513 -9.700 2.724 1.00 0.00 C ATOM 266 OE1 GLU A 70 -2.181 -10.194 3.822 1.00 0.00 O ATOM 267 OE2 GLU A 70 -3.570 -9.936 2.101 1.00 0.00 O ATOM 0 H GLU A 70 1.462 -8.067 2.624 1.00 0.00 H new ATOM 0 HA GLU A 70 -0.001 -10.510 3.273 1.00 0.00 H new ATOM 0 HB2 GLU A 70 0.194 -8.774 0.793 1.00 0.00 H new ATOM 0 HB3 GLU A 70 -0.706 -10.276 0.848 1.00 0.00 H new ATOM 0 HG2 GLU A 70 -1.177 -8.010 2.833 1.00 0.00 H new ATOM 0 HG3 GLU A 70 -2.048 -8.131 1.318 1.00 0.00 H new ATOM 274 N CYS A 71 2.886 -10.599 2.087 1.00 0.00 N ATOM 275 CA CYS A 71 3.959 -11.432 1.572 1.00 0.00 C ATOM 276 C CYS A 71 3.838 -12.818 2.209 1.00 0.00 C ATOM 277 O CYS A 71 3.965 -12.960 3.425 1.00 0.00 O ATOM 278 CB CYS A 71 5.332 -10.806 1.824 1.00 0.00 C ATOM 279 SG CYS A 71 6.646 -11.892 1.160 1.00 0.00 S ATOM 0 H CYS A 71 3.195 -9.745 2.552 1.00 0.00 H new ATOM 0 HA CYS A 71 3.867 -11.521 0.490 1.00 0.00 H new ATOM 0 HB2 CYS A 71 5.386 -9.825 1.351 1.00 0.00 H new ATOM 0 HB3 CYS A 71 5.481 -10.653 2.893 1.00 0.00 H new ATOM 0 HG CYS A 71 7.048 -11.435 0.011 1.00 0.00 H new ATOM 284 N LYS A 72 3.594 -13.806 1.360 1.00 0.00 N ATOM 285 CA LYS A 72 3.455 -15.175 1.825 1.00 0.00 C ATOM 286 C LYS A 72 4.675 -15.986 1.384 1.00 0.00 C ATOM 287 O LYS A 72 4.679 -17.212 1.483 1.00 0.00 O ATOM 288 CB LYS A 72 2.122 -15.766 1.359 1.00 0.00 C ATOM 289 CG LYS A 72 1.702 -16.938 2.248 1.00 0.00 C ATOM 290 CD LYS A 72 1.274 -18.141 1.405 1.00 0.00 C ATOM 291 CE LYS A 72 1.542 -19.453 2.145 1.00 0.00 C ATOM 292 NZ LYS A 72 0.268 -20.123 2.490 1.00 0.00 N ATOM 0 H LYS A 72 3.489 -13.685 0.353 1.00 0.00 H new ATOM 0 HA LYS A 72 3.428 -15.206 2.914 1.00 0.00 H new ATOM 0 HB2 LYS A 72 1.351 -14.995 1.379 1.00 0.00 H new ATOM 0 HB3 LYS A 72 2.210 -16.102 0.326 1.00 0.00 H new ATOM 0 HG2 LYS A 72 2.530 -17.221 2.898 1.00 0.00 H new ATOM 0 HG3 LYS A 72 0.880 -16.632 2.895 1.00 0.00 H new ATOM 0 HD2 LYS A 72 0.213 -18.064 1.167 1.00 0.00 H new ATOM 0 HD3 LYS A 72 1.814 -18.137 0.458 1.00 0.00 H new ATOM 0 HE2 LYS A 72 2.149 -20.111 1.523 1.00 0.00 H new ATOM 0 HE3 LYS A 72 2.113 -19.256 3.052 1.00 0.00 H new ATOM 0 HZ1 LYS A 72 0.468 -21.012 2.992 1.00 0.00 H new ATOM 0 HZ2 LYS A 72 -0.297 -19.500 3.101 1.00 0.00 H new ATOM 0 HZ3 LYS A 72 -0.263 -20.329 1.620 1.00 0.00 H new ATOM 306 N SER A 73 5.680 -15.268 0.905 1.00 0.00 N ATOM 307 CA SER A 73 6.904 -15.905 0.448 1.00 0.00 C ATOM 308 C SER A 73 7.679 -16.467 1.641 1.00 0.00 C ATOM 309 O SER A 73 7.386 -16.133 2.788 1.00 0.00 O ATOM 310 CB SER A 73 7.776 -14.923 -0.337 1.00 0.00 C ATOM 311 OG SER A 73 7.999 -15.360 -1.675 1.00 0.00 O ATOM 0 H SER A 73 5.672 -14.251 0.823 1.00 0.00 H new ATOM 0 HA SER A 73 6.635 -16.723 -0.220 1.00 0.00 H new ATOM 0 HB2 SER A 73 7.298 -13.944 -0.350 1.00 0.00 H new ATOM 0 HB3 SER A 73 8.734 -14.803 0.170 1.00 0.00 H new ATOM 0 HG SER A 73 8.558 -14.706 -2.144 1.00 0.00 H new ATOM 317 N LYS A 74 8.652 -17.310 1.330 1.00 0.00 N ATOM 318 CA LYS A 74 9.472 -17.921 2.363 1.00 0.00 C ATOM 319 C LYS A 74 10.650 -17.000 2.684 1.00 0.00 C ATOM 320 O LYS A 74 10.942 -16.743 3.851 1.00 0.00 O ATOM 321 CB LYS A 74 9.890 -19.333 1.949 1.00 0.00 C ATOM 322 CG LYS A 74 8.889 -20.373 2.458 1.00 0.00 C ATOM 323 CD LYS A 74 8.139 -21.026 1.295 1.00 0.00 C ATOM 324 CE LYS A 74 6.646 -21.149 1.606 1.00 0.00 C ATOM 325 NZ LYS A 74 5.841 -20.506 0.543 1.00 0.00 N ATOM 0 H LYS A 74 8.891 -17.585 0.377 1.00 0.00 H new ATOM 0 HA LYS A 74 8.900 -18.040 3.283 1.00 0.00 H new ATOM 0 HB2 LYS A 74 9.960 -19.392 0.863 1.00 0.00 H new ATOM 0 HB3 LYS A 74 10.881 -19.553 2.345 1.00 0.00 H new ATOM 0 HG2 LYS A 74 9.413 -21.137 3.032 1.00 0.00 H new ATOM 0 HG3 LYS A 74 8.178 -19.898 3.134 1.00 0.00 H new ATOM 0 HD2 LYS A 74 8.278 -20.435 0.390 1.00 0.00 H new ATOM 0 HD3 LYS A 74 8.556 -22.014 1.098 1.00 0.00 H new ATOM 0 HE2 LYS A 74 6.372 -22.200 1.692 1.00 0.00 H new ATOM 0 HE3 LYS A 74 6.429 -20.683 2.567 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 4.830 -20.598 0.769 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 6.091 -19.498 0.480 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 6.036 -20.969 -0.368 1.00 0.00 H new ATOM 339 N PHE A 75 11.296 -16.528 1.628 1.00 0.00 N ATOM 340 CA PHE A 75 12.437 -15.640 1.783 1.00 0.00 C ATOM 341 C PHE A 75 12.210 -14.322 1.041 1.00 0.00 C ATOM 342 O PHE A 75 11.416 -14.261 0.104 1.00 0.00 O ATOM 343 CB PHE A 75 13.645 -16.354 1.174 1.00 0.00 C ATOM 344 CG PHE A 75 14.376 -17.281 2.147 1.00 0.00 C ATOM 345 CD1 PHE A 75 13.803 -18.454 2.530 1.00 0.00 C ATOM 346 CD2 PHE A 75 15.599 -16.932 2.629 1.00 0.00 C ATOM 347 CE1 PHE A 75 14.482 -19.314 3.433 1.00 0.00 C ATOM 348 CE2 PHE A 75 16.278 -17.792 3.532 1.00 0.00 C ATOM 349 CZ PHE A 75 15.705 -18.965 3.915 1.00 0.00 C ATOM 0 H PHE A 75 11.051 -16.743 0.661 1.00 0.00 H new ATOM 0 HA PHE A 75 12.590 -15.410 2.837 1.00 0.00 H new ATOM 0 HB2 PHE A 75 13.314 -16.935 0.313 1.00 0.00 H new ATOM 0 HB3 PHE A 75 14.347 -15.607 0.803 1.00 0.00 H new ATOM 0 HD1 PHE A 75 12.832 -18.731 2.147 1.00 0.00 H new ATOM 0 HD2 PHE A 75 16.054 -16.001 2.325 1.00 0.00 H new ATOM 0 HE1 PHE A 75 14.027 -20.245 3.737 1.00 0.00 H new ATOM 0 HE2 PHE A 75 17.249 -17.515 3.915 1.00 0.00 H new ATOM 0 HZ PHE A 75 16.221 -19.619 4.602 1.00 0.00 H new ATOM 359 N ASP A 76 12.923 -13.298 1.488 1.00 0.00 N ATOM 360 CA ASP A 76 12.810 -11.984 0.878 1.00 0.00 C ATOM 361 C ASP A 76 14.210 -11.427 0.615 1.00 0.00 C ATOM 362 O ASP A 76 15.208 -12.108 0.849 1.00 0.00 O ATOM 363 CB ASP A 76 12.079 -11.009 1.803 1.00 0.00 C ATOM 364 CG ASP A 76 12.938 -10.407 2.917 1.00 0.00 C ATOM 365 OD1 ASP A 76 13.902 -9.693 2.567 1.00 0.00 O ATOM 366 OD2 ASP A 76 12.610 -10.674 4.093 1.00 0.00 O ATOM 0 H ASP A 76 13.581 -13.352 2.265 1.00 0.00 H new ATOM 0 HA ASP A 76 12.249 -12.090 -0.050 1.00 0.00 H new ATOM 0 HB2 ASP A 76 11.671 -10.197 1.201 1.00 0.00 H new ATOM 0 HB3 ASP A 76 11.233 -11.526 2.256 1.00 0.00 H new ATOM 371 N LYS A 77 14.240 -10.194 0.131 1.00 0.00 N ATOM 372 CA LYS A 77 15.502 -9.537 -0.166 1.00 0.00 C ATOM 373 C LYS A 77 16.536 -9.924 0.893 1.00 0.00 C ATOM 374 O LYS A 77 16.183 -10.193 2.041 1.00 0.00 O ATOM 375 CB LYS A 77 15.300 -8.027 -0.305 1.00 0.00 C ATOM 376 CG LYS A 77 16.546 -7.359 -0.890 1.00 0.00 C ATOM 377 CD LYS A 77 16.583 -5.869 -0.545 1.00 0.00 C ATOM 378 CE LYS A 77 17.802 -5.190 -1.173 1.00 0.00 C ATOM 379 NZ LYS A 77 17.987 -3.834 -0.610 1.00 0.00 N ATOM 0 H LYS A 77 13.411 -9.633 -0.063 1.00 0.00 H new ATOM 0 HA LYS A 77 15.889 -9.874 -1.128 1.00 0.00 H new ATOM 0 HB2 LYS A 77 14.441 -7.829 -0.947 1.00 0.00 H new ATOM 0 HB3 LYS A 77 15.075 -7.595 0.670 1.00 0.00 H new ATOM 0 HG2 LYS A 77 17.440 -7.848 -0.503 1.00 0.00 H new ATOM 0 HG3 LYS A 77 16.556 -7.486 -1.973 1.00 0.00 H new ATOM 0 HD2 LYS A 77 15.672 -5.387 -0.899 1.00 0.00 H new ATOM 0 HD3 LYS A 77 16.610 -5.743 0.537 1.00 0.00 H new ATOM 0 HE2 LYS A 77 18.694 -5.790 -0.992 1.00 0.00 H new ATOM 0 HE3 LYS A 77 17.674 -5.127 -2.254 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 18.818 -3.387 -1.047 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 17.143 -3.259 -0.805 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 18.130 -3.901 0.418 1.00 0.00 H new ATOM 393 N ASP A 78 17.791 -9.940 0.470 1.00 0.00 N ATOM 394 CA ASP A 78 18.879 -10.290 1.368 1.00 0.00 C ATOM 395 C ASP A 78 18.677 -11.720 1.874 1.00 0.00 C ATOM 396 O ASP A 78 19.339 -12.147 2.819 1.00 0.00 O ATOM 397 CB ASP A 78 18.911 -9.360 2.583 1.00 0.00 C ATOM 398 CG ASP A 78 19.740 -9.868 3.764 1.00 0.00 C ATOM 399 OD1 ASP A 78 19.147 -10.568 4.614 1.00 0.00 O ATOM 400 OD2 ASP A 78 20.947 -9.545 3.792 1.00 0.00 O ATOM 0 H ASP A 78 18.079 -9.716 -0.483 1.00 0.00 H new ATOM 0 HA ASP A 78 19.815 -10.196 0.817 1.00 0.00 H new ATOM 0 HB2 ASP A 78 19.305 -8.393 2.271 1.00 0.00 H new ATOM 0 HB3 ASP A 78 17.888 -9.193 2.921 1.00 0.00 H new ATOM 405 N GLY A 79 17.761 -12.421 1.222 1.00 0.00 N ATOM 406 CA GLY A 79 17.464 -13.793 1.594 1.00 0.00 C ATOM 407 C GLY A 79 17.016 -13.882 3.054 1.00 0.00 C ATOM 408 O GLY A 79 17.457 -14.764 3.790 1.00 0.00 O ATOM 0 H GLY A 79 17.215 -12.064 0.438 1.00 0.00 H new ATOM 0 HA2 GLY A 79 16.682 -14.188 0.945 1.00 0.00 H new ATOM 0 HA3 GLY A 79 18.347 -14.414 1.443 1.00 0.00 H new ATOM 412 N ASN A 80 16.147 -12.956 3.431 1.00 0.00 N ATOM 413 CA ASN A 80 15.635 -12.918 4.790 1.00 0.00 C ATOM 414 C ASN A 80 14.406 -13.822 4.893 1.00 0.00 C ATOM 415 O ASN A 80 13.598 -13.886 3.967 1.00 0.00 O ATOM 416 CB ASN A 80 15.213 -11.500 5.180 1.00 0.00 C ATOM 417 CG ASN A 80 16.410 -10.690 5.683 1.00 0.00 C ATOM 418 OD1 ASN A 80 16.944 -10.924 6.755 1.00 0.00 O ATOM 419 ND2 ASN A 80 16.801 -9.729 4.852 1.00 0.00 N ATOM 0 H ASN A 80 15.784 -12.226 2.818 1.00 0.00 H new ATOM 0 HA ASN A 80 16.427 -13.255 5.458 1.00 0.00 H new ATOM 0 HB2 ASN A 80 14.767 -11.000 4.320 1.00 0.00 H new ATOM 0 HB3 ASN A 80 14.448 -11.545 5.955 1.00 0.00 H new ATOM 0 HD21 ASN A 80 17.592 -9.134 5.097 1.00 0.00 H new ATOM 0 HD22 ASN A 80 16.310 -9.587 3.970 1.00 0.00 H new ATOM 426 N PRO A 81 14.299 -14.517 6.057 1.00 0.00 N ATOM 427 CA PRO A 81 13.181 -15.415 6.293 1.00 0.00 C ATOM 428 C PRO A 81 11.904 -14.631 6.604 1.00 0.00 C ATOM 429 O PRO A 81 11.773 -14.052 7.681 1.00 0.00 O ATOM 430 CB PRO A 81 13.627 -16.304 7.443 1.00 0.00 C ATOM 431 CG PRO A 81 14.780 -15.573 8.112 1.00 0.00 C ATOM 432 CD PRO A 81 15.236 -14.466 7.176 1.00 0.00 C ATOM 0 HA PRO A 81 12.930 -16.014 5.418 1.00 0.00 H new ATOM 0 HB2 PRO A 81 12.811 -16.472 8.146 1.00 0.00 H new ATOM 0 HB3 PRO A 81 13.943 -17.282 7.081 1.00 0.00 H new ATOM 0 HG2 PRO A 81 14.465 -15.158 9.069 1.00 0.00 H new ATOM 0 HG3 PRO A 81 15.600 -16.261 8.318 1.00 0.00 H new ATOM 0 HD2 PRO A 81 15.211 -13.495 7.670 1.00 0.00 H new ATOM 0 HD3 PRO A 81 16.261 -14.627 6.842 1.00 0.00 H new ATOM 440 N LEU A 82 10.995 -14.638 5.640 1.00 0.00 N ATOM 441 CA LEU A 82 9.733 -13.935 5.796 1.00 0.00 C ATOM 442 C LEU A 82 9.224 -14.122 7.227 1.00 0.00 C ATOM 443 O LEU A 82 9.512 -15.134 7.865 1.00 0.00 O ATOM 444 CB LEU A 82 8.735 -14.381 4.726 1.00 0.00 C ATOM 445 CG LEU A 82 8.733 -13.566 3.430 1.00 0.00 C ATOM 446 CD1 LEU A 82 8.240 -12.140 3.681 1.00 0.00 C ATOM 447 CD2 LEU A 82 10.111 -13.588 2.767 1.00 0.00 C ATOM 0 H LEU A 82 11.107 -15.120 4.748 1.00 0.00 H new ATOM 0 HA LEU A 82 9.872 -12.865 5.643 1.00 0.00 H new ATOM 0 HB2 LEU A 82 8.940 -15.422 4.477 1.00 0.00 H new ATOM 0 HB3 LEU A 82 7.733 -14.347 5.155 1.00 0.00 H new ATOM 0 HG LEU A 82 8.034 -14.031 2.735 1.00 0.00 H new ATOM 0 HD11 LEU A 82 8.248 -11.582 2.745 1.00 0.00 H new ATOM 0 HD12 LEU A 82 7.225 -12.170 4.076 1.00 0.00 H new ATOM 0 HD13 LEU A 82 8.895 -11.650 4.401 1.00 0.00 H new ATOM 0 HD21 LEU A 82 10.082 -13.002 1.849 1.00 0.00 H new ATOM 0 HD22 LEU A 82 10.849 -13.162 3.447 1.00 0.00 H new ATOM 0 HD23 LEU A 82 10.386 -14.616 2.533 1.00 0.00 H new