USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 193 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 72 LYS NZ :NH3+ -121:sc= 2.36 (180deg=0.126) USER MOD Set 1.2: A 93 TYR OH : rot 180:sc= 1.08 USER MOD Set 2.1: A 86 ASN : amide:sc= -0.111 K(o=-0.11,f=-1.5!) USER MOD Set 2.2: A 87 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 3.1: A 71 CYS SG : rot 163:sc= 3.15 USER MOD Set 3.2: A 73 THR OG1 : rot 77:sc= 0.642 USER MOD Set 3.3: A 74 CYS SG : rot -49:sc= 1.4 USER MOD Set 3.4: A 76 ASN : amide:sc= 1.07 K(o=5.8,f=2) USER MOD Set 3.5: A 78 ASN : amide:sc= 0.259! C(o=5.8!,f=-2.1!) USER MOD Set 3.6: A 85 CYS SG : rot -171:sc= 3.62 USER MOD Set 3.7: A 88 CYS SG : rot 136:sc= -3.6! USER MOD Set 3.8: A 90 THR OG1 : rot 138:sc= -0.769! USER MOD Single : A 70 GLN : amide:sc= 0.346 X(o=0.35,f=-0.086) USER MOD Single : A 75 SER OG : rot 180:sc= 0 USER MOD Single : A 83 SER OG : rot 180:sc= 0.023 USER MOD Single : A 89 ASN : amide:sc= 1.09 K(o=1.1,f=-0.014) USER MOD Single : A 92 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 56 N ASP A 68 -8.927 1.272 -0.226 1.00 0.00 N ATOM 57 CA ASP A 68 -7.564 1.338 0.293 1.00 0.00 C ATOM 58 C ASP A 68 -6.879 -0.019 0.207 1.00 0.00 C ATOM 59 O ASP A 68 -7.536 -1.050 0.073 1.00 0.00 O ATOM 60 CB ASP A 68 -7.558 1.832 1.752 1.00 0.00 C ATOM 61 CG ASP A 68 -8.476 1.035 2.675 1.00 0.00 C ATOM 62 OD1 ASP A 68 -9.488 0.477 2.202 1.00 0.00 O ATOM 63 OD2 ASP A 68 -8.202 0.987 3.895 1.00 0.00 O ATOM 0 HA ASP A 68 -7.011 2.047 -0.323 1.00 0.00 H new ATOM 0 HB2 ASP A 68 -6.540 1.784 2.138 1.00 0.00 H new ATOM 0 HB3 ASP A 68 -7.858 2.880 1.772 1.00 0.00 H new ATOM 68 N TRP A 69 -5.555 -0.014 0.284 1.00 0.00 N ATOM 69 CA TRP A 69 -4.781 -1.237 0.202 1.00 0.00 C ATOM 70 C TRP A 69 -3.732 -1.280 1.311 1.00 0.00 C ATOM 71 O TRP A 69 -3.414 -0.253 1.917 1.00 0.00 O ATOM 72 CB TRP A 69 -4.117 -1.349 -1.172 1.00 0.00 C ATOM 73 CG TRP A 69 -3.118 -0.266 -1.460 1.00 0.00 C ATOM 74 CD1 TRP A 69 -3.373 0.991 -1.941 1.00 0.00 C ATOM 75 CD2 TRP A 69 -1.694 -0.352 -1.297 1.00 0.00 C ATOM 76 NE1 TRP A 69 -2.200 1.686 -2.076 1.00 0.00 N ATOM 77 CE2 TRP A 69 -1.156 0.884 -1.692 1.00 0.00 C ATOM 78 CE3 TRP A 69 -0.826 -1.355 -0.856 1.00 0.00 C ATOM 79 CZ2 TRP A 69 0.212 1.145 -1.655 1.00 0.00 C ATOM 80 CZ3 TRP A 69 0.530 -1.094 -0.824 1.00 0.00 C ATOM 81 CH2 TRP A 69 1.037 0.146 -1.222 1.00 0.00 C ATOM 0 H TRP A 69 -4.996 0.830 0.404 1.00 0.00 H new ATOM 0 HA TRP A 69 -5.452 -2.086 0.334 1.00 0.00 H new ATOM 0 HB2 TRP A 69 -3.620 -2.316 -1.246 1.00 0.00 H new ATOM 0 HB3 TRP A 69 -4.890 -1.329 -1.940 1.00 0.00 H new ATOM 0 HD1 TRP A 69 -4.353 1.377 -2.179 1.00 0.00 H new ATOM 0 HE1 TRP A 69 -2.117 2.647 -2.409 1.00 0.00 H new ATOM 0 HE3 TRP A 69 -1.209 -2.316 -0.546 1.00 0.00 H new ATOM 0 HZ2 TRP A 69 0.606 2.104 -1.958 1.00 0.00 H new ATOM 0 HZ3 TRP A 69 1.210 -1.862 -0.486 1.00 0.00 H new ATOM 0 HH2 TRP A 69 2.103 0.318 -1.187 1.00 0.00 H new ATOM 92 N GLN A 70 -3.183 -2.462 1.559 1.00 0.00 N ATOM 93 CA GLN A 70 -2.230 -2.648 2.638 1.00 0.00 C ATOM 94 C GLN A 70 -0.901 -3.144 2.095 1.00 0.00 C ATOM 95 O GLN A 70 -0.859 -4.037 1.244 1.00 0.00 O ATOM 96 CB GLN A 70 -2.770 -3.638 3.672 1.00 0.00 C ATOM 97 CG GLN A 70 -2.026 -3.589 4.995 1.00 0.00 C ATOM 98 CD GLN A 70 -1.892 -4.953 5.641 1.00 0.00 C ATOM 99 OE1 GLN A 70 -2.784 -5.398 6.359 1.00 0.00 O ATOM 100 NE2 GLN A 70 -0.773 -5.622 5.394 1.00 0.00 N ATOM 0 H GLN A 70 -3.384 -3.307 1.024 1.00 0.00 H new ATOM 0 HA GLN A 70 -2.077 -1.684 3.123 1.00 0.00 H new ATOM 0 HB2 GLN A 70 -3.825 -3.429 3.848 1.00 0.00 H new ATOM 0 HB3 GLN A 70 -2.708 -4.647 3.265 1.00 0.00 H new ATOM 0 HG2 GLN A 70 -1.033 -3.169 4.834 1.00 0.00 H new ATOM 0 HG3 GLN A 70 -2.549 -2.918 5.677 1.00 0.00 H new ATOM 0 HE21 GLN A 70 -0.058 -5.215 4.791 1.00 0.00 H new ATOM 0 HE22 GLN A 70 -0.628 -6.543 5.807 1.00 0.00 H new ATOM 109 N CYS A 71 0.173 -2.562 2.593 1.00 0.00 N ATOM 110 CA CYS A 71 1.508 -2.909 2.172 1.00 0.00 C ATOM 111 C CYS A 71 1.915 -4.240 2.781 1.00 0.00 C ATOM 112 O CYS A 71 1.433 -4.621 3.851 1.00 0.00 O ATOM 113 CB CYS A 71 2.444 -1.781 2.588 1.00 0.00 C ATOM 114 SG CYS A 71 4.234 -2.121 2.479 1.00 0.00 S ATOM 0 H CYS A 71 0.139 -1.832 3.304 1.00 0.00 H new ATOM 0 HA CYS A 71 1.557 -3.027 1.089 1.00 0.00 H new ATOM 0 HB2 CYS A 71 2.224 -0.911 1.970 1.00 0.00 H new ATOM 0 HB3 CYS A 71 2.211 -1.508 3.617 1.00 0.00 H new ATOM 0 HG CYS A 71 4.892 -1.000 2.514 1.00 0.00 H new ATOM 119 N LYS A 72 2.786 -4.950 2.094 1.00 0.00 N ATOM 120 CA LYS A 72 3.139 -6.300 2.491 1.00 0.00 C ATOM 121 C LYS A 72 4.468 -6.327 3.236 1.00 0.00 C ATOM 122 O LYS A 72 4.864 -7.358 3.786 1.00 0.00 O ATOM 123 CB LYS A 72 3.190 -7.204 1.259 1.00 0.00 C ATOM 124 CG LYS A 72 1.887 -7.940 0.993 1.00 0.00 C ATOM 125 CD LYS A 72 0.867 -7.040 0.312 1.00 0.00 C ATOM 126 CE LYS A 72 -0.534 -7.629 0.385 1.00 0.00 C ATOM 127 NZ LYS A 72 -1.583 -6.580 0.496 1.00 0.00 N ATOM 0 H LYS A 72 3.264 -4.616 1.257 1.00 0.00 H new ATOM 0 HA LYS A 72 2.374 -6.671 3.173 1.00 0.00 H new ATOM 0 HB2 LYS A 72 3.443 -6.602 0.386 1.00 0.00 H new ATOM 0 HB3 LYS A 72 3.990 -7.933 1.386 1.00 0.00 H new ATOM 0 HG2 LYS A 72 2.081 -8.811 0.367 1.00 0.00 H new ATOM 0 HG3 LYS A 72 1.478 -8.309 1.934 1.00 0.00 H new ATOM 0 HD2 LYS A 72 0.875 -6.058 0.784 1.00 0.00 H new ATOM 0 HD3 LYS A 72 1.148 -6.895 -0.731 1.00 0.00 H new ATOM 0 HE2 LYS A 72 -0.719 -8.232 -0.504 1.00 0.00 H new ATOM 0 HE3 LYS A 72 -0.600 -8.298 1.243 1.00 0.00 H new ATOM 0 HZ1 LYS A 72 -2.127 -6.724 1.370 1.00 0.00 H new ATOM 0 HZ2 LYS A 72 -1.135 -5.642 0.518 1.00 0.00 H new ATOM 0 HZ3 LYS A 72 -2.221 -6.639 -0.323 1.00 0.00 H new ATOM 141 N THR A 73 5.147 -5.192 3.262 1.00 0.00 N ATOM 142 CA THR A 73 6.420 -5.090 3.954 1.00 0.00 C ATOM 143 C THR A 73 6.221 -4.661 5.405 1.00 0.00 C ATOM 144 O THR A 73 6.587 -5.389 6.330 1.00 0.00 O ATOM 145 CB THR A 73 7.357 -4.100 3.242 1.00 0.00 C ATOM 146 OG1 THR A 73 6.936 -3.934 1.881 1.00 0.00 O ATOM 147 CG2 THR A 73 8.797 -4.591 3.275 1.00 0.00 C ATOM 0 H THR A 73 4.838 -4.330 2.813 1.00 0.00 H new ATOM 0 HA THR A 73 6.880 -6.078 3.941 1.00 0.00 H new ATOM 0 HB THR A 73 7.308 -3.144 3.764 1.00 0.00 H new ATOM 0 HG1 THR A 73 6.151 -3.348 1.851 1.00 0.00 H new ATOM 0 HG21 THR A 73 9.438 -3.872 2.765 1.00 0.00 H new ATOM 0 HG22 THR A 73 9.122 -4.696 4.310 1.00 0.00 H new ATOM 0 HG23 THR A 73 8.864 -5.557 2.774 1.00 0.00 H new ATOM 155 N CYS A 74 5.611 -3.498 5.606 1.00 0.00 N ATOM 156 CA CYS A 74 5.406 -2.973 6.949 1.00 0.00 C ATOM 157 C CYS A 74 4.084 -3.467 7.525 1.00 0.00 C ATOM 158 O CYS A 74 3.815 -3.310 8.718 1.00 0.00 O ATOM 159 CB CYS A 74 5.442 -1.443 6.934 1.00 0.00 C ATOM 160 SG CYS A 74 4.224 -0.663 5.823 1.00 0.00 S ATOM 0 H CYS A 74 5.252 -2.904 4.859 1.00 0.00 H new ATOM 0 HA CYS A 74 6.214 -3.335 7.585 1.00 0.00 H new ATOM 0 HB2 CYS A 74 5.274 -1.079 7.948 1.00 0.00 H new ATOM 0 HB3 CYS A 74 6.441 -1.119 6.641 1.00 0.00 H new ATOM 0 HG CYS A 74 4.281 -1.226 4.653 1.00 0.00 H new ATOM 165 N SER A 75 3.269 -4.057 6.653 1.00 0.00 N ATOM 166 CA SER A 75 1.949 -4.564 7.022 1.00 0.00 C ATOM 167 C SER A 75 1.037 -3.425 7.465 1.00 0.00 C ATOM 168 O SER A 75 0.050 -3.637 8.168 1.00 0.00 O ATOM 169 CB SER A 75 2.053 -5.638 8.116 1.00 0.00 C ATOM 170 OG SER A 75 3.146 -6.517 7.876 1.00 0.00 O ATOM 0 H SER A 75 3.505 -4.197 5.671 1.00 0.00 H new ATOM 0 HA SER A 75 1.510 -5.029 6.139 1.00 0.00 H new ATOM 0 HB2 SER A 75 2.175 -5.160 9.088 1.00 0.00 H new ATOM 0 HB3 SER A 75 1.126 -6.210 8.156 1.00 0.00 H new ATOM 0 HG SER A 75 3.188 -7.188 8.589 1.00 0.00 H new ATOM 176 N ASN A 76 1.375 -2.215 7.048 1.00 0.00 N ATOM 177 CA ASN A 76 0.542 -1.059 7.321 1.00 0.00 C ATOM 178 C ASN A 76 -0.278 -0.722 6.082 1.00 0.00 C ATOM 179 O ASN A 76 0.215 -0.809 4.954 1.00 0.00 O ATOM 180 CB ASN A 76 1.405 0.138 7.769 1.00 0.00 C ATOM 181 CG ASN A 76 1.276 1.364 6.877 1.00 0.00 C ATOM 182 OD1 ASN A 76 0.437 2.237 7.111 1.00 0.00 O ATOM 183 ND2 ASN A 76 2.120 1.445 5.861 1.00 0.00 N ATOM 0 H ASN A 76 2.222 -2.010 6.518 1.00 0.00 H new ATOM 0 HA ASN A 76 -0.142 -1.289 8.138 1.00 0.00 H new ATOM 0 HB2 ASN A 76 1.128 0.412 8.787 1.00 0.00 H new ATOM 0 HB3 ASN A 76 2.450 -0.171 7.795 1.00 0.00 H new ATOM 0 HD21 ASN A 76 2.091 2.251 5.237 1.00 0.00 H new ATOM 0 HD22 ASN A 76 2.799 0.701 5.702 1.00 0.00 H new ATOM 190 N VAL A 77 -1.539 -0.390 6.287 1.00 0.00 N ATOM 191 CA VAL A 77 -2.387 0.039 5.191 1.00 0.00 C ATOM 192 C VAL A 77 -2.075 1.494 4.868 1.00 0.00 C ATOM 193 O VAL A 77 -2.167 2.366 5.735 1.00 0.00 O ATOM 194 CB VAL A 77 -3.892 -0.164 5.517 1.00 0.00 C ATOM 195 CG1 VAL A 77 -4.133 -0.149 7.015 1.00 0.00 C ATOM 196 CG2 VAL A 77 -4.770 0.867 4.818 1.00 0.00 C ATOM 0 H VAL A 77 -1.997 -0.409 7.198 1.00 0.00 H new ATOM 0 HA VAL A 77 -2.178 -0.576 4.316 1.00 0.00 H new ATOM 0 HB VAL A 77 -4.173 -1.145 5.134 1.00 0.00 H new ATOM 0 HG11 VAL A 77 -5.195 -0.293 7.214 1.00 0.00 H new ATOM 0 HG12 VAL A 77 -3.564 -0.952 7.483 1.00 0.00 H new ATOM 0 HG13 VAL A 77 -3.814 0.809 7.425 1.00 0.00 H new ATOM 0 HG21 VAL A 77 -5.815 0.688 5.073 1.00 0.00 H new ATOM 0 HG22 VAL A 77 -4.483 1.868 5.141 1.00 0.00 H new ATOM 0 HG23 VAL A 77 -4.641 0.783 3.739 1.00 0.00 H new ATOM 206 N ASN A 78 -1.679 1.738 3.628 1.00 0.00 N ATOM 207 CA ASN A 78 -1.224 3.055 3.206 1.00 0.00 C ATOM 208 C ASN A 78 -2.416 3.961 2.932 1.00 0.00 C ATOM 209 O ASN A 78 -3.448 3.853 3.593 1.00 0.00 O ATOM 210 CB ASN A 78 -0.356 2.927 1.952 1.00 0.00 C ATOM 211 CG ASN A 78 1.128 2.953 2.265 1.00 0.00 C ATOM 212 OD1 ASN A 78 1.706 4.011 2.499 1.00 0.00 O ATOM 213 ND2 ASN A 78 1.756 1.787 2.266 1.00 0.00 N ATOM 0 H ASN A 78 -1.664 1.034 2.890 1.00 0.00 H new ATOM 0 HA ASN A 78 -0.629 3.498 4.005 1.00 0.00 H new ATOM 0 HB2 ASN A 78 -0.599 1.996 1.440 1.00 0.00 H new ATOM 0 HB3 ASN A 78 -0.593 3.740 1.266 1.00 0.00 H new ATOM 0 HD21 ASN A 78 2.755 1.746 2.466 1.00 0.00 H new ATOM 0 HD22 ASN A 78 1.240 0.930 2.067 1.00 0.00 H new ATOM 220 N TRP A 79 -2.280 4.853 1.966 1.00 0.00 N ATOM 221 CA TRP A 79 -3.389 5.685 1.571 1.00 0.00 C ATOM 222 C TRP A 79 -4.337 4.860 0.725 1.00 0.00 C ATOM 223 O TRP A 79 -3.953 3.808 0.208 1.00 0.00 O ATOM 224 CB TRP A 79 -2.894 6.902 0.793 1.00 0.00 C ATOM 225 CG TRP A 79 -3.813 8.078 0.888 1.00 0.00 C ATOM 226 CD1 TRP A 79 -4.561 8.443 1.970 1.00 0.00 C ATOM 227 CD2 TRP A 79 -4.088 9.042 -0.135 1.00 0.00 C ATOM 228 NE1 TRP A 79 -5.289 9.569 1.680 1.00 0.00 N ATOM 229 CE2 TRP A 79 -5.011 9.962 0.397 1.00 0.00 C ATOM 230 CE3 TRP A 79 -3.637 9.222 -1.447 1.00 0.00 C ATOM 231 CZ2 TRP A 79 -5.499 11.038 -0.340 1.00 0.00 C ATOM 232 CZ3 TRP A 79 -4.123 10.290 -2.175 1.00 0.00 C ATOM 233 CH2 TRP A 79 -5.043 11.188 -1.620 1.00 0.00 C ATOM 0 H TRP A 79 -1.417 5.015 1.448 1.00 0.00 H new ATOM 0 HA TRP A 79 -3.911 6.047 2.457 1.00 0.00 H new ATOM 0 HB2 TRP A 79 -1.910 7.187 1.166 1.00 0.00 H new ATOM 0 HB3 TRP A 79 -2.771 6.629 -0.255 1.00 0.00 H new ATOM 0 HD1 TRP A 79 -4.577 7.922 2.916 1.00 0.00 H new ATOM 0 HE1 TRP A 79 -5.933 10.038 2.317 1.00 0.00 H new ATOM 0 HE3 TRP A 79 -2.923 8.539 -1.882 1.00 0.00 H new ATOM 0 HZ2 TRP A 79 -6.212 11.729 0.084 1.00 0.00 H new ATOM 0 HZ3 TRP A 79 -3.787 10.435 -3.191 1.00 0.00 H new ATOM 0 HH2 TRP A 79 -5.399 12.016 -2.215 1.00 0.00 H new ATOM 244 N ALA A 80 -5.559 5.342 0.567 1.00 0.00 N ATOM 245 CA ALA A 80 -6.592 4.609 -0.151 1.00 0.00 C ATOM 246 C ALA A 80 -6.225 4.370 -1.615 1.00 0.00 C ATOM 247 O ALA A 80 -6.936 3.670 -2.329 1.00 0.00 O ATOM 248 CB ALA A 80 -7.919 5.347 -0.054 1.00 0.00 C ATOM 0 H ALA A 80 -5.863 6.246 0.929 1.00 0.00 H new ATOM 0 HA ALA A 80 -6.683 3.631 0.321 1.00 0.00 H new ATOM 0 HB1 ALA A 80 -8.685 4.791 -0.594 1.00 0.00 H new ATOM 0 HB2 ALA A 80 -8.208 5.440 0.993 1.00 0.00 H new ATOM 0 HB3 ALA A 80 -7.816 6.340 -0.491 1.00 0.00 H new ATOM 254 N ARG A 81 -5.113 4.935 -2.067 1.00 0.00 N ATOM 255 CA ARG A 81 -4.737 4.805 -3.463 1.00 0.00 C ATOM 256 C ARG A 81 -3.265 5.122 -3.692 1.00 0.00 C ATOM 257 O ARG A 81 -2.898 5.686 -4.723 1.00 0.00 O ATOM 258 CB ARG A 81 -5.589 5.754 -4.300 1.00 0.00 C ATOM 259 CG ARG A 81 -5.527 7.187 -3.796 1.00 0.00 C ATOM 260 CD ARG A 81 -6.811 7.946 -4.089 1.00 0.00 C ATOM 261 NE ARG A 81 -6.991 8.155 -5.525 1.00 0.00 N ATOM 262 CZ ARG A 81 -8.175 8.251 -6.125 1.00 0.00 C ATOM 263 NH1 ARG A 81 -9.293 8.235 -5.416 1.00 0.00 N ATOM 264 NH2 ARG A 81 -8.239 8.367 -7.442 1.00 0.00 N ATOM 0 H ARG A 81 -4.467 5.479 -1.496 1.00 0.00 H new ATOM 0 HA ARG A 81 -4.905 3.769 -3.759 1.00 0.00 H new ATOM 0 HB2 ARG A 81 -5.253 5.721 -5.336 1.00 0.00 H new ATOM 0 HB3 ARG A 81 -6.624 5.413 -4.290 1.00 0.00 H new ATOM 0 HG2 ARG A 81 -5.342 7.187 -2.722 1.00 0.00 H new ATOM 0 HG3 ARG A 81 -4.687 7.700 -4.264 1.00 0.00 H new ATOM 0 HD2 ARG A 81 -7.662 7.393 -3.691 1.00 0.00 H new ATOM 0 HD3 ARG A 81 -6.791 8.909 -3.579 1.00 0.00 H new ATOM 0 HE ARG A 81 -6.155 8.232 -6.104 1.00 0.00 H new ATOM 0 HH11 ARG A 81 -9.252 8.149 -4.401 1.00 0.00 H new ATOM 0 HH12 ARG A 81 -10.196 8.309 -5.885 1.00 0.00 H new ATOM 0 HH21 ARG A 81 -7.382 8.383 -7.995 1.00 0.00 H new ATOM 0 HH22 ARG A 81 -9.145 8.441 -7.904 1.00 0.00 H new ATOM 278 N ARG A 82 -2.417 4.779 -2.739 1.00 0.00 N ATOM 279 CA ARG A 82 -0.987 5.006 -2.909 1.00 0.00 C ATOM 280 C ARG A 82 -0.437 4.086 -4.002 1.00 0.00 C ATOM 281 O ARG A 82 -0.792 2.915 -4.062 1.00 0.00 O ATOM 282 CB ARG A 82 -0.247 4.768 -1.593 1.00 0.00 C ATOM 283 CG ARG A 82 -0.019 6.039 -0.794 1.00 0.00 C ATOM 284 CD ARG A 82 1.460 6.326 -0.609 1.00 0.00 C ATOM 285 NE ARG A 82 1.891 7.488 -1.383 1.00 0.00 N ATOM 286 CZ ARG A 82 3.150 7.714 -1.752 1.00 0.00 C ATOM 287 NH1 ARG A 82 4.096 6.813 -1.502 1.00 0.00 N ATOM 288 NH2 ARG A 82 3.459 8.838 -2.392 1.00 0.00 N ATOM 0 H ARG A 82 -2.684 4.350 -1.853 1.00 0.00 H new ATOM 0 HA ARG A 82 -0.831 6.042 -3.208 1.00 0.00 H new ATOM 0 HB2 ARG A 82 -0.816 4.063 -0.987 1.00 0.00 H new ATOM 0 HB3 ARG A 82 0.716 4.302 -1.804 1.00 0.00 H new ATOM 0 HG2 ARG A 82 -0.492 6.879 -1.303 1.00 0.00 H new ATOM 0 HG3 ARG A 82 -0.497 5.947 0.181 1.00 0.00 H new ATOM 0 HD2 ARG A 82 1.667 6.496 0.447 1.00 0.00 H new ATOM 0 HD3 ARG A 82 2.040 5.454 -0.911 1.00 0.00 H new ATOM 0 HE ARG A 82 1.183 8.169 -1.658 1.00 0.00 H new ATOM 0 HH11 ARG A 82 3.859 5.943 -1.025 1.00 0.00 H new ATOM 0 HH12 ARG A 82 5.059 6.992 -1.787 1.00 0.00 H new ATOM 0 HH21 ARG A 82 2.732 9.523 -2.599 1.00 0.00 H new ATOM 0 HH22 ARG A 82 4.423 9.015 -2.676 1.00 0.00 H new ATOM 302 N SER A 83 0.392 4.619 -4.884 1.00 0.00 N ATOM 303 CA SER A 83 1.003 3.807 -5.933 1.00 0.00 C ATOM 304 C SER A 83 2.164 2.991 -5.368 1.00 0.00 C ATOM 305 O SER A 83 2.611 2.013 -5.969 1.00 0.00 O ATOM 306 CB SER A 83 1.477 4.704 -7.073 1.00 0.00 C ATOM 307 OG SER A 83 0.758 5.931 -7.078 1.00 0.00 O ATOM 0 H SER A 83 0.659 5.603 -4.898 1.00 0.00 H new ATOM 0 HA SER A 83 0.259 3.112 -6.322 1.00 0.00 H new ATOM 0 HB2 SER A 83 2.544 4.902 -6.967 1.00 0.00 H new ATOM 0 HB3 SER A 83 1.341 4.193 -8.026 1.00 0.00 H new ATOM 0 HG SER A 83 1.077 6.494 -7.814 1.00 0.00 H new ATOM 313 N GLU A 84 2.622 3.401 -4.195 1.00 0.00 N ATOM 314 CA GLU A 84 3.698 2.727 -3.491 1.00 0.00 C ATOM 315 C GLU A 84 3.575 3.031 -2.005 1.00 0.00 C ATOM 316 O GLU A 84 2.912 4.000 -1.638 1.00 0.00 O ATOM 317 CB GLU A 84 5.054 3.201 -4.027 1.00 0.00 C ATOM 318 CG GLU A 84 5.342 4.660 -3.730 1.00 0.00 C ATOM 319 CD GLU A 84 5.880 5.413 -4.928 1.00 0.00 C ATOM 320 OE1 GLU A 84 5.163 5.511 -5.945 1.00 0.00 O ATOM 321 OE2 GLU A 84 7.015 5.931 -4.851 1.00 0.00 O ATOM 0 H GLU A 84 2.254 4.216 -3.703 1.00 0.00 H new ATOM 0 HA GLU A 84 3.629 1.651 -3.648 1.00 0.00 H new ATOM 0 HB2 GLU A 84 5.843 2.587 -3.593 1.00 0.00 H new ATOM 0 HB3 GLU A 84 5.085 3.044 -5.105 1.00 0.00 H new ATOM 0 HG2 GLU A 84 4.427 5.142 -3.386 1.00 0.00 H new ATOM 0 HG3 GLU A 84 6.062 4.724 -2.914 1.00 0.00 H new ATOM 328 N CYS A 85 4.181 2.212 -1.156 1.00 0.00 N ATOM 329 CA CYS A 85 4.166 2.472 0.279 1.00 0.00 C ATOM 330 C CYS A 85 4.834 3.808 0.577 1.00 0.00 C ATOM 331 O CYS A 85 5.781 4.207 -0.097 1.00 0.00 O ATOM 332 CB CYS A 85 4.873 1.351 1.055 1.00 0.00 C ATOM 333 SG CYS A 85 4.790 1.525 2.871 1.00 0.00 S ATOM 0 H CYS A 85 4.685 1.369 -1.431 1.00 0.00 H new ATOM 0 HA CYS A 85 3.126 2.508 0.603 1.00 0.00 H new ATOM 0 HB2 CYS A 85 4.431 0.395 0.773 1.00 0.00 H new ATOM 0 HB3 CYS A 85 5.920 1.320 0.752 1.00 0.00 H new ATOM 0 HG CYS A 85 5.568 0.645 3.427 1.00 0.00 H new ATOM 338 N ASN A 86 4.319 4.502 1.570 1.00 0.00 N ATOM 339 CA ASN A 86 4.924 5.741 2.029 1.00 0.00 C ATOM 340 C ASN A 86 6.159 5.425 2.870 1.00 0.00 C ATOM 341 O ASN A 86 7.081 6.232 2.981 1.00 0.00 O ATOM 342 CB ASN A 86 3.904 6.551 2.846 1.00 0.00 C ATOM 343 CG ASN A 86 4.542 7.422 3.915 1.00 0.00 C ATOM 344 OD1 ASN A 86 4.610 7.042 5.086 1.00 0.00 O ATOM 345 ND2 ASN A 86 5.012 8.596 3.523 1.00 0.00 N ATOM 0 H ASN A 86 3.478 4.230 2.079 1.00 0.00 H new ATOM 0 HA ASN A 86 5.228 6.339 1.170 1.00 0.00 H new ATOM 0 HB2 ASN A 86 3.327 7.182 2.170 1.00 0.00 H new ATOM 0 HB3 ASN A 86 3.201 5.865 3.319 1.00 0.00 H new ATOM 0 HD21 ASN A 86 5.449 9.222 4.199 1.00 0.00 H new ATOM 0 HD22 ASN A 86 4.937 8.875 2.545 1.00 0.00 H new ATOM 352 N MET A 87 6.184 4.223 3.425 1.00 0.00 N ATOM 353 CA MET A 87 7.224 3.828 4.360 1.00 0.00 C ATOM 354 C MET A 87 8.279 2.967 3.678 1.00 0.00 C ATOM 355 O MET A 87 9.471 3.270 3.738 1.00 0.00 O ATOM 356 CB MET A 87 6.603 3.074 5.538 1.00 0.00 C ATOM 357 CG MET A 87 5.350 3.738 6.084 1.00 0.00 C ATOM 358 SD MET A 87 5.380 3.914 7.876 1.00 0.00 S ATOM 359 CE MET A 87 5.763 5.657 8.030 1.00 0.00 C ATOM 0 H MET A 87 5.489 3.499 3.241 1.00 0.00 H new ATOM 0 HA MET A 87 7.715 4.729 4.728 1.00 0.00 H new ATOM 0 HB2 MET A 87 6.360 2.059 5.223 1.00 0.00 H new ATOM 0 HB3 MET A 87 7.340 2.992 6.337 1.00 0.00 H new ATOM 0 HG2 MET A 87 5.237 4.722 5.628 1.00 0.00 H new ATOM 0 HG3 MET A 87 4.478 3.151 5.795 1.00 0.00 H new ATOM 0 HE1 MET A 87 5.817 5.926 9.085 1.00 0.00 H new ATOM 0 HE2 MET A 87 6.722 5.862 7.554 1.00 0.00 H new ATOM 0 HE3 MET A 87 4.984 6.245 7.545 1.00 0.00 H new ATOM 369 N CYS A 88 7.839 1.900 3.022 1.00 0.00 N ATOM 370 CA CYS A 88 8.756 0.982 2.360 1.00 0.00 C ATOM 371 C CYS A 88 8.990 1.391 0.911 1.00 0.00 C ATOM 372 O CYS A 88 10.029 1.072 0.328 1.00 0.00 O ATOM 373 CB CYS A 88 8.202 -0.443 2.412 1.00 0.00 C ATOM 374 SG CYS A 88 7.423 -0.888 3.996 1.00 0.00 S ATOM 0 H CYS A 88 6.854 1.650 2.935 1.00 0.00 H new ATOM 0 HA CYS A 88 9.710 1.019 2.886 1.00 0.00 H new ATOM 0 HB2 CYS A 88 7.470 -0.565 1.614 1.00 0.00 H new ATOM 0 HB3 CYS A 88 9.013 -1.143 2.210 1.00 0.00 H new ATOM 0 HG CYS A 88 6.311 -1.523 3.770 1.00 0.00 H new ATOM 379 N ASN A 89 8.018 2.107 0.350 1.00 0.00 N ATOM 380 CA ASN A 89 8.023 2.493 -1.064 1.00 0.00 C ATOM 381 C ASN A 89 7.816 1.271 -1.949 1.00 0.00 C ATOM 382 O ASN A 89 8.287 1.220 -3.088 1.00 0.00 O ATOM 383 CB ASN A 89 9.310 3.236 -1.452 1.00 0.00 C ATOM 384 CG ASN A 89 9.064 4.296 -2.512 1.00 0.00 C ATOM 385 OD1 ASN A 89 9.154 5.496 -2.243 1.00 0.00 O ATOM 386 ND2 ASN A 89 8.757 3.866 -3.724 1.00 0.00 N ATOM 0 H ASN A 89 7.201 2.438 0.863 1.00 0.00 H new ATOM 0 HA ASN A 89 7.194 3.184 -1.219 1.00 0.00 H new ATOM 0 HB2 ASN A 89 9.739 3.704 -0.566 1.00 0.00 H new ATOM 0 HB3 ASN A 89 10.044 2.519 -1.821 1.00 0.00 H new ATOM 0 HD21 ASN A 89 8.585 4.535 -4.474 1.00 0.00 H new ATOM 0 HD22 ASN A 89 8.692 2.865 -3.909 1.00 0.00 H new ATOM 393 N THR A 90 7.112 0.284 -1.409 1.00 0.00 N ATOM 394 CA THR A 90 6.716 -0.888 -2.171 1.00 0.00 C ATOM 395 C THR A 90 5.652 -0.517 -3.196 1.00 0.00 C ATOM 396 O THR A 90 4.566 -0.072 -2.822 1.00 0.00 O ATOM 397 CB THR A 90 6.139 -1.975 -1.242 1.00 0.00 C ATOM 398 OG1 THR A 90 6.452 -1.669 0.124 1.00 0.00 O ATOM 399 CG2 THR A 90 6.683 -3.352 -1.596 1.00 0.00 C ATOM 0 H THR A 90 6.802 0.275 -0.437 1.00 0.00 H new ATOM 0 HA THR A 90 7.604 -1.271 -2.675 1.00 0.00 H new ATOM 0 HB THR A 90 5.057 -1.991 -1.376 1.00 0.00 H new ATOM 0 HG1 THR A 90 5.670 -1.848 0.687 1.00 0.00 H new ATOM 0 HG21 THR A 90 6.257 -4.096 -0.923 1.00 0.00 H new ATOM 0 HG22 THR A 90 6.414 -3.596 -2.624 1.00 0.00 H new ATOM 0 HG23 THR A 90 7.768 -3.351 -1.496 1.00 0.00 H new ATOM 407 N PRO A 91 5.952 -0.654 -4.498 1.00 0.00 N ATOM 408 CA PRO A 91 4.964 -0.419 -5.547 1.00 0.00 C ATOM 409 C PRO A 91 3.753 -1.319 -5.347 1.00 0.00 C ATOM 410 O PRO A 91 3.922 -2.525 -5.147 1.00 0.00 O ATOM 411 CB PRO A 91 5.708 -0.775 -6.838 1.00 0.00 C ATOM 412 CG PRO A 91 7.153 -0.661 -6.489 1.00 0.00 C ATOM 413 CD PRO A 91 7.259 -1.050 -5.043 1.00 0.00 C ATOM 0 HA PRO A 91 4.584 0.602 -5.554 1.00 0.00 H new ATOM 0 HB2 PRO A 91 5.460 -1.782 -7.172 1.00 0.00 H new ATOM 0 HB3 PRO A 91 5.442 -0.096 -7.648 1.00 0.00 H new ATOM 0 HG2 PRO A 91 7.759 -1.316 -7.115 1.00 0.00 H new ATOM 0 HG3 PRO A 91 7.514 0.355 -6.648 1.00 0.00 H new ATOM 0 HD2 PRO A 91 7.439 -2.119 -4.925 1.00 0.00 H new ATOM 0 HD3 PRO A 91 8.078 -0.532 -4.544 1.00 0.00 H new ATOM 421 N LYS A 92 2.560 -0.706 -5.414 1.00 0.00 N ATOM 422 CA LYS A 92 1.271 -1.328 -5.051 1.00 0.00 C ATOM 423 C LYS A 92 1.309 -2.853 -5.021 1.00 0.00 C ATOM 424 O LYS A 92 1.134 -3.460 -3.965 1.00 0.00 O ATOM 425 CB LYS A 92 0.174 -0.865 -6.009 1.00 0.00 C ATOM 426 CG LYS A 92 -1.121 -0.496 -5.306 1.00 0.00 C ATOM 427 CD LYS A 92 -2.304 -1.265 -5.869 1.00 0.00 C ATOM 428 CE LYS A 92 -3.581 -0.983 -5.092 1.00 0.00 C ATOM 429 NZ LYS A 92 -4.271 0.243 -5.570 1.00 0.00 N ATOM 0 H LYS A 92 2.460 0.259 -5.729 1.00 0.00 H new ATOM 0 HA LYS A 92 1.056 -1.000 -4.034 1.00 0.00 H new ATOM 0 HB2 LYS A 92 0.532 -0.003 -6.571 1.00 0.00 H new ATOM 0 HB3 LYS A 92 -0.026 -1.656 -6.732 1.00 0.00 H new ATOM 0 HG2 LYS A 92 -1.028 -0.701 -4.240 1.00 0.00 H new ATOM 0 HG3 LYS A 92 -1.300 0.574 -5.410 1.00 0.00 H new ATOM 0 HD2 LYS A 92 -2.448 -0.996 -6.915 1.00 0.00 H new ATOM 0 HD3 LYS A 92 -2.090 -2.333 -5.841 1.00 0.00 H new ATOM 0 HE2 LYS A 92 -4.255 -1.835 -5.182 1.00 0.00 H new ATOM 0 HE3 LYS A 92 -3.344 -0.875 -4.034 1.00 0.00 H new ATOM 0 HZ1 LYS A 92 -5.135 0.395 -5.012 1.00 0.00 H new ATOM 0 HZ2 LYS A 92 -3.639 1.062 -5.460 1.00 0.00 H new ATOM 0 HZ3 LYS A 92 -4.522 0.131 -6.573 1.00 0.00 H new ATOM 443 N TYR A 93 1.525 -3.472 -6.176 1.00 0.00 N ATOM 444 CA TYR A 93 1.647 -4.919 -6.238 1.00 0.00 C ATOM 445 C TYR A 93 2.721 -5.326 -7.235 1.00 0.00 C ATOM 446 O TYR A 93 2.450 -6.007 -8.225 1.00 0.00 O ATOM 447 CB TYR A 93 0.298 -5.560 -6.576 1.00 0.00 C ATOM 448 CG TYR A 93 -0.553 -5.768 -5.348 1.00 0.00 C ATOM 449 CD1 TYR A 93 -0.177 -6.682 -4.372 1.00 0.00 C ATOM 450 CD2 TYR A 93 -1.709 -5.027 -5.146 1.00 0.00 C ATOM 451 CE1 TYR A 93 -0.935 -6.858 -3.234 1.00 0.00 C ATOM 452 CE2 TYR A 93 -2.468 -5.193 -4.005 1.00 0.00 C ATOM 453 CZ TYR A 93 -2.074 -6.108 -3.051 1.00 0.00 C ATOM 454 OH TYR A 93 -2.813 -6.269 -1.908 1.00 0.00 O ATOM 0 H TYR A 93 1.618 -2.997 -7.074 1.00 0.00 H new ATOM 0 HA TYR A 93 1.952 -5.283 -5.257 1.00 0.00 H new ATOM 0 HB2 TYR A 93 -0.237 -4.927 -7.284 1.00 0.00 H new ATOM 0 HB3 TYR A 93 0.465 -6.518 -7.068 1.00 0.00 H new ATOM 0 HD1 TYR A 93 0.723 -7.264 -4.507 1.00 0.00 H new ATOM 0 HD2 TYR A 93 -2.019 -4.310 -5.892 1.00 0.00 H new ATOM 0 HE1 TYR A 93 -0.636 -7.581 -2.490 1.00 0.00 H new ATOM 0 HE2 TYR A 93 -3.365 -4.610 -3.860 1.00 0.00 H new ATOM 0 HH TYR A 93 -3.585 -5.666 -1.930 1.00 0.00 H new