USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=9 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 71 CYS SG : rot 145:sc= 3.11 USER MOD Set 1.2: A 73 THR OG1 : rot 125:sc= 0.48 USER MOD Set 1.3: A 74 CYS SG : rot -51:sc= -3.3! USER MOD Set 1.4: A 78 ASN : amide:sc= -0.161 K(o=-1.2,f=-1.8) USER MOD Set 1.5: A 85 CYS SG : rot -165:sc= 2.79 USER MOD Set 1.6: A 88 CYS SG : rot 128:sc= -4.43! USER MOD Set 1.7: A 90 THR OG1 : rot 137:sc= 0.273! USER MOD Single : A 70 GLN : amide:sc= -0.315 X(o=-0.31,f=-0.41) USER MOD Single : A 72 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 75 SER OG : rot 180:sc= 0 USER MOD Single : A 76 ASN : amide:sc=-0.000366 X(o=-0.00037,f=-0.0048) USER MOD Single : A 83 SER OG : rot 180:sc= 0.0644 USER MOD Single : A 86 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 87 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 89 ASN : amide:sc= 0.806 K(o=0.81,f=0) USER MOD Single : A 92 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 93 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 56 N ASP A 68 -8.478 0.765 -0.544 1.00 0.00 N ATOM 57 CA ASP A 68 -7.462 1.086 0.447 1.00 0.00 C ATOM 58 C ASP A 68 -6.607 -0.140 0.720 1.00 0.00 C ATOM 59 O ASP A 68 -6.986 -1.026 1.489 1.00 0.00 O ATOM 60 CB ASP A 68 -8.100 1.575 1.761 1.00 0.00 C ATOM 61 CG ASP A 68 -9.263 2.535 1.562 1.00 0.00 C ATOM 62 OD1 ASP A 68 -10.254 2.158 0.899 1.00 0.00 O ATOM 63 OD2 ASP A 68 -9.195 3.673 2.083 1.00 0.00 O ATOM 0 HA ASP A 68 -6.841 1.889 0.050 1.00 0.00 H new ATOM 0 HB2 ASP A 68 -8.448 0.711 2.328 1.00 0.00 H new ATOM 0 HB3 ASP A 68 -7.336 2.066 2.364 1.00 0.00 H new ATOM 68 N TRP A 69 -5.457 -0.187 0.078 1.00 0.00 N ATOM 69 CA TRP A 69 -4.597 -1.349 0.146 1.00 0.00 C ATOM 70 C TRP A 69 -3.666 -1.280 1.346 1.00 0.00 C ATOM 71 O TRP A 69 -3.507 -0.231 1.977 1.00 0.00 O ATOM 72 CB TRP A 69 -3.795 -1.484 -1.149 1.00 0.00 C ATOM 73 CG TRP A 69 -2.899 -0.318 -1.425 1.00 0.00 C ATOM 74 CD1 TRP A 69 -3.270 0.919 -1.867 1.00 0.00 C ATOM 75 CD2 TRP A 69 -1.477 -0.285 -1.277 1.00 0.00 C ATOM 76 NE1 TRP A 69 -2.167 1.717 -2.004 1.00 0.00 N ATOM 77 CE2 TRP A 69 -1.051 1.003 -1.649 1.00 0.00 C ATOM 78 CE3 TRP A 69 -0.522 -1.220 -0.869 1.00 0.00 C ATOM 79 CZ2 TRP A 69 0.288 1.378 -1.621 1.00 0.00 C ATOM 80 CZ3 TRP A 69 0.806 -0.847 -0.842 1.00 0.00 C ATOM 81 CH2 TRP A 69 1.201 0.443 -1.218 1.00 0.00 C ATOM 0 H TRP A 69 -5.096 0.572 -0.500 1.00 0.00 H new ATOM 0 HA TRP A 69 -5.226 -2.231 0.267 1.00 0.00 H new ATOM 0 HB2 TRP A 69 -3.192 -2.391 -1.100 1.00 0.00 H new ATOM 0 HB3 TRP A 69 -4.486 -1.606 -1.983 1.00 0.00 H new ATOM 0 HD1 TRP A 69 -4.285 1.223 -2.078 1.00 0.00 H new ATOM 0 HE1 TRP A 69 -2.174 2.687 -2.319 1.00 0.00 H new ATOM 0 HE3 TRP A 69 -0.818 -2.217 -0.580 1.00 0.00 H new ATOM 0 HZ2 TRP A 69 0.596 2.373 -1.907 1.00 0.00 H new ATOM 0 HZ3 TRP A 69 1.552 -1.561 -0.526 1.00 0.00 H new ATOM 0 HH2 TRP A 69 2.248 0.705 -1.189 1.00 0.00 H new ATOM 92 N GLN A 70 -3.036 -2.400 1.633 1.00 0.00 N ATOM 93 CA GLN A 70 -2.170 -2.526 2.778 1.00 0.00 C ATOM 94 C GLN A 70 -0.832 -3.084 2.333 1.00 0.00 C ATOM 95 O GLN A 70 -0.780 -4.057 1.578 1.00 0.00 O ATOM 96 CB GLN A 70 -2.815 -3.442 3.818 1.00 0.00 C ATOM 97 CG GLN A 70 -2.151 -3.383 5.178 1.00 0.00 C ATOM 98 CD GLN A 70 -1.954 -4.757 5.781 1.00 0.00 C ATOM 99 OE1 GLN A 70 -2.722 -5.186 6.640 1.00 0.00 O ATOM 100 NE2 GLN A 70 -0.928 -5.462 5.331 1.00 0.00 N ATOM 0 H GLN A 70 -3.113 -3.250 1.074 1.00 0.00 H new ATOM 0 HA GLN A 70 -2.014 -1.547 3.231 1.00 0.00 H new ATOM 0 HB2 GLN A 70 -3.866 -3.172 3.925 1.00 0.00 H new ATOM 0 HB3 GLN A 70 -2.785 -4.469 3.453 1.00 0.00 H new ATOM 0 HG2 GLN A 70 -1.185 -2.887 5.087 1.00 0.00 H new ATOM 0 HG3 GLN A 70 -2.758 -2.777 5.850 1.00 0.00 H new ATOM 0 HE21 GLN A 70 -0.314 -5.070 4.617 1.00 0.00 H new ATOM 0 HE22 GLN A 70 -0.752 -6.397 5.698 1.00 0.00 H new ATOM 109 N CYS A 71 0.234 -2.452 2.787 1.00 0.00 N ATOM 110 CA CYS A 71 1.583 -2.843 2.426 1.00 0.00 C ATOM 111 C CYS A 71 1.863 -4.287 2.814 1.00 0.00 C ATOM 112 O CYS A 71 1.366 -4.783 3.827 1.00 0.00 O ATOM 113 CB CYS A 71 2.558 -1.916 3.131 1.00 0.00 C ATOM 114 SG CYS A 71 4.280 -1.954 2.528 1.00 0.00 S ATOM 0 H CYS A 71 0.188 -1.652 3.418 1.00 0.00 H new ATOM 0 HA CYS A 71 1.699 -2.766 1.345 1.00 0.00 H new ATOM 0 HB2 CYS A 71 2.186 -0.895 3.043 1.00 0.00 H new ATOM 0 HB3 CYS A 71 2.561 -2.164 4.192 1.00 0.00 H new ATOM 0 HG CYS A 71 4.796 -0.764 2.612 1.00 0.00 H new ATOM 119 N LYS A 72 2.667 -4.947 2.006 1.00 0.00 N ATOM 120 CA LYS A 72 3.050 -6.320 2.265 1.00 0.00 C ATOM 121 C LYS A 72 4.398 -6.367 2.968 1.00 0.00 C ATOM 122 O LYS A 72 4.935 -7.441 3.238 1.00 0.00 O ATOM 123 CB LYS A 72 3.108 -7.106 0.956 1.00 0.00 C ATOM 124 CG LYS A 72 2.326 -8.408 0.992 1.00 0.00 C ATOM 125 CD LYS A 72 0.886 -8.203 0.554 1.00 0.00 C ATOM 126 CE LYS A 72 -0.088 -8.556 1.666 1.00 0.00 C ATOM 127 NZ LYS A 72 -1.402 -8.995 1.132 1.00 0.00 N ATOM 0 H LYS A 72 3.071 -4.551 1.157 1.00 0.00 H new ATOM 0 HA LYS A 72 2.303 -6.776 2.914 1.00 0.00 H new ATOM 0 HB2 LYS A 72 2.721 -6.482 0.150 1.00 0.00 H new ATOM 0 HB3 LYS A 72 4.149 -7.324 0.719 1.00 0.00 H new ATOM 0 HG2 LYS A 72 2.805 -9.140 0.341 1.00 0.00 H new ATOM 0 HG3 LYS A 72 2.346 -8.818 2.002 1.00 0.00 H new ATOM 0 HD2 LYS A 72 0.739 -7.165 0.256 1.00 0.00 H new ATOM 0 HD3 LYS A 72 0.679 -8.818 -0.322 1.00 0.00 H new ATOM 0 HE2 LYS A 72 0.336 -9.348 2.282 1.00 0.00 H new ATOM 0 HE3 LYS A 72 -0.230 -7.690 2.313 1.00 0.00 H new ATOM 0 HZ1 LYS A 72 -2.038 -9.227 1.922 1.00 0.00 H new ATOM 0 HZ2 LYS A 72 -1.819 -8.230 0.564 1.00 0.00 H new ATOM 0 HZ3 LYS A 72 -1.271 -9.837 0.535 1.00 0.00 H new ATOM 141 N THR A 73 4.946 -5.194 3.254 1.00 0.00 N ATOM 142 CA THR A 73 6.226 -5.104 3.932 1.00 0.00 C ATOM 143 C THR A 73 6.057 -4.650 5.382 1.00 0.00 C ATOM 144 O THR A 73 6.476 -5.353 6.306 1.00 0.00 O ATOM 145 CB THR A 73 7.181 -4.152 3.193 1.00 0.00 C ATOM 146 OG1 THR A 73 6.866 -4.133 1.791 1.00 0.00 O ATOM 147 CG2 THR A 73 8.626 -4.581 3.382 1.00 0.00 C ATOM 0 H THR A 73 4.523 -4.294 3.026 1.00 0.00 H new ATOM 0 HA THR A 73 6.661 -6.104 3.931 1.00 0.00 H new ATOM 0 HB THR A 73 7.056 -3.153 3.610 1.00 0.00 H new ATOM 0 HG1 THR A 73 6.706 -3.210 1.504 1.00 0.00 H new ATOM 0 HG21 THR A 73 9.283 -3.892 2.850 1.00 0.00 H new ATOM 0 HG22 THR A 73 8.873 -4.571 4.444 1.00 0.00 H new ATOM 0 HG23 THR A 73 8.761 -5.588 2.988 1.00 0.00 H new ATOM 155 N CYS A 74 5.426 -3.495 5.589 1.00 0.00 N ATOM 156 CA CYS A 74 5.228 -2.979 6.940 1.00 0.00 C ATOM 157 C CYS A 74 3.847 -3.361 7.466 1.00 0.00 C ATOM 158 O CYS A 74 3.529 -3.131 8.639 1.00 0.00 O ATOM 159 CB CYS A 74 5.415 -1.454 6.980 1.00 0.00 C ATOM 160 SG CYS A 74 4.335 -0.510 5.848 1.00 0.00 S ATOM 0 H CYS A 74 5.048 -2.906 4.847 1.00 0.00 H new ATOM 0 HA CYS A 74 5.981 -3.431 7.586 1.00 0.00 H new ATOM 0 HB2 CYS A 74 5.238 -1.109 7.998 1.00 0.00 H new ATOM 0 HB3 CYS A 74 6.454 -1.225 6.742 1.00 0.00 H new ATOM 0 HG CYS A 74 4.431 -1.000 4.648 1.00 0.00 H new ATOM 165 N SER A 75 3.039 -3.948 6.582 1.00 0.00 N ATOM 166 CA SER A 75 1.677 -4.356 6.912 1.00 0.00 C ATOM 167 C SER A 75 0.840 -3.150 7.332 1.00 0.00 C ATOM 168 O SER A 75 -0.145 -3.275 8.060 1.00 0.00 O ATOM 169 CB SER A 75 1.688 -5.428 8.007 1.00 0.00 C ATOM 170 OG SER A 75 2.630 -6.449 7.708 1.00 0.00 O ATOM 0 H SER A 75 3.311 -4.153 5.621 1.00 0.00 H new ATOM 0 HA SER A 75 1.220 -4.787 6.022 1.00 0.00 H new ATOM 0 HB2 SER A 75 1.933 -4.971 8.966 1.00 0.00 H new ATOM 0 HB3 SER A 75 0.693 -5.863 8.106 1.00 0.00 H new ATOM 0 HG SER A 75 2.621 -7.121 8.421 1.00 0.00 H new ATOM 176 N ASN A 76 1.246 -1.983 6.863 1.00 0.00 N ATOM 177 CA ASN A 76 0.540 -0.751 7.148 1.00 0.00 C ATOM 178 C ASN A 76 -0.332 -0.365 5.958 1.00 0.00 C ATOM 179 O ASN A 76 0.136 -0.328 4.818 1.00 0.00 O ATOM 180 CB ASN A 76 1.548 0.356 7.482 1.00 0.00 C ATOM 181 CG ASN A 76 1.033 1.758 7.204 1.00 0.00 C ATOM 182 OD1 ASN A 76 0.008 2.175 7.743 1.00 0.00 O ATOM 183 ND2 ASN A 76 1.760 2.501 6.379 1.00 0.00 N ATOM 0 H ASN A 76 2.072 -1.865 6.276 1.00 0.00 H new ATOM 0 HA ASN A 76 -0.111 -0.892 8.011 1.00 0.00 H new ATOM 0 HB2 ASN A 76 1.820 0.281 8.535 1.00 0.00 H new ATOM 0 HB3 ASN A 76 2.458 0.192 6.905 1.00 0.00 H new ATOM 0 HD21 ASN A 76 1.476 3.458 6.170 1.00 0.00 H new ATOM 0 HD22 ASN A 76 2.603 2.115 5.954 1.00 0.00 H new ATOM 190 N VAL A 77 -1.606 -0.111 6.220 1.00 0.00 N ATOM 191 CA VAL A 77 -2.524 0.292 5.169 1.00 0.00 C ATOM 192 C VAL A 77 -2.333 1.775 4.871 1.00 0.00 C ATOM 193 O VAL A 77 -2.505 2.631 5.744 1.00 0.00 O ATOM 194 CB VAL A 77 -4.004 -0.028 5.522 1.00 0.00 C ATOM 195 CG1 VAL A 77 -4.228 0.028 7.021 1.00 0.00 C ATOM 196 CG2 VAL A 77 -4.970 0.903 4.799 1.00 0.00 C ATOM 0 H VAL A 77 -2.025 -0.177 7.148 1.00 0.00 H new ATOM 0 HA VAL A 77 -2.294 -0.287 4.275 1.00 0.00 H new ATOM 0 HB VAL A 77 -4.207 -1.043 5.181 1.00 0.00 H new ATOM 0 HG11 VAL A 77 -5.271 -0.199 7.242 1.00 0.00 H new ATOM 0 HG12 VAL A 77 -3.585 -0.702 7.512 1.00 0.00 H new ATOM 0 HG13 VAL A 77 -3.989 1.026 7.388 1.00 0.00 H new ATOM 0 HG21 VAL A 77 -5.994 0.648 5.072 1.00 0.00 H new ATOM 0 HG22 VAL A 77 -4.765 1.934 5.086 1.00 0.00 H new ATOM 0 HG23 VAL A 77 -4.843 0.794 3.722 1.00 0.00 H new ATOM 206 N ASN A 78 -1.949 2.060 3.639 1.00 0.00 N ATOM 207 CA ASN A 78 -1.596 3.412 3.233 1.00 0.00 C ATOM 208 C ASN A 78 -2.849 4.226 2.915 1.00 0.00 C ATOM 209 O ASN A 78 -3.825 4.196 3.665 1.00 0.00 O ATOM 210 CB ASN A 78 -0.659 3.358 2.022 1.00 0.00 C ATOM 211 CG ASN A 78 0.792 3.605 2.393 1.00 0.00 C ATOM 212 OD1 ASN A 78 1.209 4.748 2.574 1.00 0.00 O ATOM 213 ND2 ASN A 78 1.567 2.535 2.511 1.00 0.00 N ATOM 0 H ASN A 78 -1.873 1.367 2.895 1.00 0.00 H new ATOM 0 HA ASN A 78 -1.080 3.906 4.056 1.00 0.00 H new ATOM 0 HB2 ASN A 78 -0.746 2.383 1.543 1.00 0.00 H new ATOM 0 HB3 ASN A 78 -0.974 4.102 1.290 1.00 0.00 H new ATOM 0 HD21 ASN A 78 2.550 2.642 2.761 1.00 0.00 H new ATOM 0 HD22 ASN A 78 1.180 1.605 2.352 1.00 0.00 H new ATOM 220 N TRP A 79 -2.833 4.950 1.803 1.00 0.00 N ATOM 221 CA TRP A 79 -3.987 5.714 1.389 1.00 0.00 C ATOM 222 C TRP A 79 -4.878 4.813 0.555 1.00 0.00 C ATOM 223 O TRP A 79 -4.425 3.765 0.086 1.00 0.00 O ATOM 224 CB TRP A 79 -3.532 6.942 0.590 1.00 0.00 C ATOM 225 CG TRP A 79 -4.630 7.896 0.242 1.00 0.00 C ATOM 226 CD1 TRP A 79 -5.637 8.324 1.055 1.00 0.00 C ATOM 227 CD2 TRP A 79 -4.828 8.543 -1.019 1.00 0.00 C ATOM 228 NE1 TRP A 79 -6.456 9.188 0.373 1.00 0.00 N ATOM 229 CE2 TRP A 79 -5.979 9.340 -0.901 1.00 0.00 C ATOM 230 CE3 TRP A 79 -4.145 8.522 -2.235 1.00 0.00 C ATOM 231 CZ2 TRP A 79 -6.463 10.110 -1.955 1.00 0.00 C ATOM 232 CZ3 TRP A 79 -4.624 9.288 -3.281 1.00 0.00 C ATOM 233 CH2 TRP A 79 -5.774 10.072 -3.134 1.00 0.00 C ATOM 0 H TRP A 79 -2.031 5.020 1.177 1.00 0.00 H new ATOM 0 HA TRP A 79 -4.547 6.070 2.254 1.00 0.00 H new ATOM 0 HB2 TRP A 79 -2.774 7.474 1.165 1.00 0.00 H new ATOM 0 HB3 TRP A 79 -3.055 6.605 -0.330 1.00 0.00 H new ATOM 0 HD1 TRP A 79 -5.771 8.027 2.085 1.00 0.00 H new ATOM 0 HE1 TRP A 79 -7.286 9.643 0.754 1.00 0.00 H new ATOM 0 HE3 TRP A 79 -3.258 7.918 -2.357 1.00 0.00 H new ATOM 0 HZ2 TRP A 79 -7.351 10.715 -1.845 1.00 0.00 H new ATOM 0 HZ3 TRP A 79 -4.103 9.281 -4.227 1.00 0.00 H new ATOM 0 HH2 TRP A 79 -6.124 10.659 -3.970 1.00 0.00 H new ATOM 244 N ALA A 80 -6.128 5.221 0.370 1.00 0.00 N ATOM 245 CA ALA A 80 -7.097 4.465 -0.413 1.00 0.00 C ATOM 246 C ALA A 80 -6.540 4.065 -1.770 1.00 0.00 C ATOM 247 O ALA A 80 -6.998 3.107 -2.384 1.00 0.00 O ATOM 248 CB ALA A 80 -8.358 5.286 -0.601 1.00 0.00 C ATOM 0 H ALA A 80 -6.499 6.088 0.760 1.00 0.00 H new ATOM 0 HA ALA A 80 -7.326 3.552 0.136 1.00 0.00 H new ATOM 0 HB1 ALA A 80 -9.079 4.716 -1.187 1.00 0.00 H new ATOM 0 HB2 ALA A 80 -8.787 5.522 0.373 1.00 0.00 H new ATOM 0 HB3 ALA A 80 -8.115 6.211 -1.124 1.00 0.00 H new ATOM 254 N ARG A 81 -5.558 4.809 -2.247 1.00 0.00 N ATOM 255 CA ARG A 81 -4.983 4.541 -3.545 1.00 0.00 C ATOM 256 C ARG A 81 -3.573 5.108 -3.649 1.00 0.00 C ATOM 257 O ARG A 81 -3.248 5.808 -4.605 1.00 0.00 O ATOM 258 CB ARG A 81 -5.870 5.151 -4.629 1.00 0.00 C ATOM 259 CG ARG A 81 -6.439 6.493 -4.213 1.00 0.00 C ATOM 260 CD ARG A 81 -7.955 6.447 -4.092 1.00 0.00 C ATOM 261 NE ARG A 81 -8.570 7.706 -4.504 1.00 0.00 N ATOM 262 CZ ARG A 81 -9.115 7.913 -5.701 1.00 0.00 C ATOM 263 NH1 ARG A 81 -9.212 6.919 -6.574 1.00 0.00 N ATOM 264 NH2 ARG A 81 -9.585 9.113 -6.017 1.00 0.00 N ATOM 0 H ARG A 81 -5.146 5.601 -1.753 1.00 0.00 H new ATOM 0 HA ARG A 81 -4.923 3.461 -3.681 1.00 0.00 H new ATOM 0 HB2 ARG A 81 -5.291 5.271 -5.545 1.00 0.00 H new ATOM 0 HB3 ARG A 81 -6.687 4.466 -4.856 1.00 0.00 H new ATOM 0 HG2 ARG A 81 -6.006 6.792 -3.258 1.00 0.00 H new ATOM 0 HG3 ARG A 81 -6.155 7.251 -4.943 1.00 0.00 H new ATOM 0 HD2 ARG A 81 -8.344 5.634 -4.705 1.00 0.00 H new ATOM 0 HD3 ARG A 81 -8.231 6.228 -3.060 1.00 0.00 H new ATOM 0 HE ARG A 81 -8.583 8.474 -3.833 1.00 0.00 H new ATOM 0 HH11 ARG A 81 -8.868 5.990 -6.330 1.00 0.00 H new ATOM 0 HH12 ARG A 81 -9.630 7.083 -7.490 1.00 0.00 H new ATOM 0 HH21 ARG A 81 -9.529 9.876 -5.343 1.00 0.00 H new ATOM 0 HH22 ARG A 81 -10.003 9.272 -6.934 1.00 0.00 H new ATOM 278 N ARG A 82 -2.738 4.834 -2.655 1.00 0.00 N ATOM 279 CA ARG A 82 -1.341 5.240 -2.736 1.00 0.00 C ATOM 280 C ARG A 82 -0.649 4.442 -3.831 1.00 0.00 C ATOM 281 O ARG A 82 -0.948 3.267 -4.024 1.00 0.00 O ATOM 282 CB ARG A 82 -0.623 5.034 -1.398 1.00 0.00 C ATOM 283 CG ARG A 82 -0.411 6.325 -0.621 1.00 0.00 C ATOM 284 CD ARG A 82 1.062 6.586 -0.330 1.00 0.00 C ATOM 285 NE ARG A 82 1.829 6.873 -1.546 1.00 0.00 N ATOM 286 CZ ARG A 82 1.738 8.008 -2.251 1.00 0.00 C ATOM 287 NH1 ARG A 82 0.956 8.999 -1.831 1.00 0.00 N ATOM 288 NH2 ARG A 82 2.452 8.158 -3.358 1.00 0.00 N ATOM 0 H ARG A 82 -2.996 4.342 -1.799 1.00 0.00 H new ATOM 0 HA ARG A 82 -1.301 6.303 -2.973 1.00 0.00 H new ATOM 0 HB2 ARG A 82 -1.201 4.341 -0.787 1.00 0.00 H new ATOM 0 HB3 ARG A 82 0.344 4.566 -1.581 1.00 0.00 H new ATOM 0 HG2 ARG A 82 -0.821 7.160 -1.189 1.00 0.00 H new ATOM 0 HG3 ARG A 82 -0.962 6.277 0.318 1.00 0.00 H new ATOM 0 HD2 ARG A 82 1.150 7.426 0.359 1.00 0.00 H new ATOM 0 HD3 ARG A 82 1.490 5.717 0.170 1.00 0.00 H new ATOM 0 HE ARG A 82 2.477 6.159 -1.878 1.00 0.00 H new ATOM 0 HH11 ARG A 82 0.422 8.897 -0.968 1.00 0.00 H new ATOM 0 HH12 ARG A 82 0.891 9.861 -2.372 1.00 0.00 H new ATOM 0 HH21 ARG A 82 3.070 7.409 -3.672 1.00 0.00 H new ATOM 0 HH22 ARG A 82 2.384 9.022 -3.896 1.00 0.00 H new ATOM 302 N SER A 83 0.244 5.084 -4.563 1.00 0.00 N ATOM 303 CA SER A 83 0.957 4.422 -5.647 1.00 0.00 C ATOM 304 C SER A 83 1.968 3.415 -5.098 1.00 0.00 C ATOM 305 O SER A 83 2.236 2.383 -5.715 1.00 0.00 O ATOM 306 CB SER A 83 1.650 5.475 -6.509 1.00 0.00 C ATOM 307 OG SER A 83 0.963 6.718 -6.417 1.00 0.00 O ATOM 0 H SER A 83 0.495 6.064 -4.428 1.00 0.00 H new ATOM 0 HA SER A 83 0.245 3.870 -6.260 1.00 0.00 H new ATOM 0 HB2 SER A 83 2.683 5.598 -6.185 1.00 0.00 H new ATOM 0 HB3 SER A 83 1.679 5.144 -7.547 1.00 0.00 H new ATOM 0 HG SER A 83 1.418 7.385 -6.972 1.00 0.00 H new ATOM 313 N GLU A 84 2.514 3.727 -3.931 1.00 0.00 N ATOM 314 CA GLU A 84 3.475 2.868 -3.259 1.00 0.00 C ATOM 315 C GLU A 84 3.533 3.222 -1.776 1.00 0.00 C ATOM 316 O GLU A 84 2.942 4.218 -1.354 1.00 0.00 O ATOM 317 CB GLU A 84 4.868 3.014 -3.895 1.00 0.00 C ATOM 318 CG GLU A 84 5.568 4.329 -3.575 1.00 0.00 C ATOM 319 CD GLU A 84 4.927 5.515 -4.265 1.00 0.00 C ATOM 320 OE1 GLU A 84 5.302 5.811 -5.421 1.00 0.00 O ATOM 321 OE2 GLU A 84 4.046 6.155 -3.657 1.00 0.00 O ATOM 0 H GLU A 84 2.301 4.586 -3.423 1.00 0.00 H new ATOM 0 HA GLU A 84 3.156 1.831 -3.368 1.00 0.00 H new ATOM 0 HB2 GLU A 84 5.497 2.190 -3.558 1.00 0.00 H new ATOM 0 HB3 GLU A 84 4.772 2.920 -4.977 1.00 0.00 H new ATOM 0 HG2 GLU A 84 5.555 4.490 -2.497 1.00 0.00 H new ATOM 0 HG3 GLU A 84 6.614 4.261 -3.874 1.00 0.00 H new ATOM 328 N CYS A 85 4.217 2.394 -0.996 1.00 0.00 N ATOM 329 CA CYS A 85 4.445 2.678 0.411 1.00 0.00 C ATOM 330 C CYS A 85 5.486 3.784 0.549 1.00 0.00 C ATOM 331 O CYS A 85 6.453 3.836 -0.207 1.00 0.00 O ATOM 332 CB CYS A 85 4.915 1.411 1.141 1.00 0.00 C ATOM 333 SG CYS A 85 5.233 1.627 2.925 1.00 0.00 S ATOM 0 H CYS A 85 4.625 1.516 -1.319 1.00 0.00 H new ATOM 0 HA CYS A 85 3.510 3.010 0.863 1.00 0.00 H new ATOM 0 HB2 CYS A 85 4.161 0.634 1.012 1.00 0.00 H new ATOM 0 HB3 CYS A 85 5.827 1.052 0.665 1.00 0.00 H new ATOM 0 HG CYS A 85 5.903 0.607 3.373 1.00 0.00 H new ATOM 338 N ASN A 86 5.286 4.663 1.514 1.00 0.00 N ATOM 339 CA ASN A 86 6.238 5.735 1.765 1.00 0.00 C ATOM 340 C ASN A 86 7.319 5.264 2.735 1.00 0.00 C ATOM 341 O ASN A 86 8.304 5.964 2.981 1.00 0.00 O ATOM 342 CB ASN A 86 5.521 6.980 2.309 1.00 0.00 C ATOM 343 CG ASN A 86 5.427 6.994 3.824 1.00 0.00 C ATOM 344 OD1 ASN A 86 4.585 6.312 4.409 1.00 0.00 O ATOM 345 ND2 ASN A 86 6.286 7.769 4.470 1.00 0.00 N ATOM 0 H ASN A 86 4.477 4.658 2.136 1.00 0.00 H new ATOM 0 HA ASN A 86 6.714 6.006 0.823 1.00 0.00 H new ATOM 0 HB2 ASN A 86 6.050 7.873 1.975 1.00 0.00 H new ATOM 0 HB3 ASN A 86 4.517 7.028 1.887 1.00 0.00 H new ATOM 0 HD21 ASN A 86 6.265 7.816 5.489 1.00 0.00 H new ATOM 0 HD22 ASN A 86 6.969 8.319 3.949 1.00 0.00 H new ATOM 352 N MET A 87 7.134 4.070 3.283 1.00 0.00 N ATOM 353 CA MET A 87 8.099 3.500 4.209 1.00 0.00 C ATOM 354 C MET A 87 8.990 2.497 3.489 1.00 0.00 C ATOM 355 O MET A 87 10.201 2.689 3.382 1.00 0.00 O ATOM 356 CB MET A 87 7.383 2.821 5.380 1.00 0.00 C ATOM 357 CG MET A 87 7.928 3.225 6.741 1.00 0.00 C ATOM 358 SD MET A 87 7.681 1.956 7.997 1.00 0.00 S ATOM 359 CE MET A 87 6.071 2.425 8.629 1.00 0.00 C ATOM 0 H MET A 87 6.323 3.478 3.101 1.00 0.00 H new ATOM 0 HA MET A 87 8.719 4.306 4.601 1.00 0.00 H new ATOM 0 HB2 MET A 87 6.321 3.063 5.336 1.00 0.00 H new ATOM 0 HB3 MET A 87 7.468 1.740 5.270 1.00 0.00 H new ATOM 0 HG2 MET A 87 8.993 3.439 6.652 1.00 0.00 H new ATOM 0 HG3 MET A 87 7.443 4.147 7.062 1.00 0.00 H new ATOM 0 HE1 MET A 87 5.774 1.734 9.418 1.00 0.00 H new ATOM 0 HE2 MET A 87 6.119 3.437 9.032 1.00 0.00 H new ATOM 0 HE3 MET A 87 5.339 2.390 7.822 1.00 0.00 H new ATOM 369 N CYS A 88 8.373 1.454 2.959 1.00 0.00 N ATOM 370 CA CYS A 88 9.102 0.376 2.311 1.00 0.00 C ATOM 371 C CYS A 88 9.291 0.663 0.827 1.00 0.00 C ATOM 372 O CYS A 88 10.086 0.002 0.154 1.00 0.00 O ATOM 373 CB CYS A 88 8.347 -0.935 2.498 1.00 0.00 C ATOM 374 SG CYS A 88 7.522 -1.082 4.117 1.00 0.00 S ATOM 0 H CYS A 88 7.361 1.331 2.965 1.00 0.00 H new ATOM 0 HA CYS A 88 10.088 0.297 2.769 1.00 0.00 H new ATOM 0 HB2 CYS A 88 7.600 -1.029 1.710 1.00 0.00 H new ATOM 0 HB3 CYS A 88 9.043 -1.765 2.378 1.00 0.00 H new ATOM 0 HG CYS A 88 6.274 -1.399 3.941 1.00 0.00 H new ATOM 379 N ASN A 89 8.537 1.643 0.333 1.00 0.00 N ATOM 380 CA ASN A 89 8.577 2.045 -1.075 1.00 0.00 C ATOM 381 C ASN A 89 8.023 0.943 -1.972 1.00 0.00 C ATOM 382 O ASN A 89 8.324 0.888 -3.167 1.00 0.00 O ATOM 383 CB ASN A 89 9.996 2.428 -1.514 1.00 0.00 C ATOM 384 CG ASN A 89 10.011 3.602 -2.478 1.00 0.00 C ATOM 385 OD1 ASN A 89 10.532 4.674 -2.163 1.00 0.00 O ATOM 386 ND2 ASN A 89 9.448 3.409 -3.662 1.00 0.00 N ATOM 0 H ASN A 89 7.880 2.182 0.897 1.00 0.00 H new ATOM 0 HA ASN A 89 7.946 2.928 -1.178 1.00 0.00 H new ATOM 0 HB2 ASN A 89 10.590 2.677 -0.635 1.00 0.00 H new ATOM 0 HB3 ASN A 89 10.471 1.568 -1.987 1.00 0.00 H new ATOM 0 HD21 ASN A 89 9.436 4.162 -4.350 1.00 0.00 H new ATOM 0 HD22 ASN A 89 9.027 2.507 -3.886 1.00 0.00 H new ATOM 393 N THR A 90 7.216 0.067 -1.387 1.00 0.00 N ATOM 394 CA THR A 90 6.577 -1.003 -2.131 1.00 0.00 C ATOM 395 C THR A 90 5.460 -0.457 -3.005 1.00 0.00 C ATOM 396 O THR A 90 4.480 0.081 -2.491 1.00 0.00 O ATOM 397 CB THR A 90 5.982 -2.059 -1.181 1.00 0.00 C ATOM 398 OG1 THR A 90 6.304 -1.737 0.182 1.00 0.00 O ATOM 399 CG2 THR A 90 6.507 -3.443 -1.523 1.00 0.00 C ATOM 0 H THR A 90 6.989 0.080 -0.393 1.00 0.00 H new ATOM 0 HA THR A 90 7.343 -1.465 -2.754 1.00 0.00 H new ATOM 0 HB THR A 90 4.899 -2.058 -1.302 1.00 0.00 H new ATOM 0 HG1 THR A 90 5.515 -1.878 0.746 1.00 0.00 H new ATOM 0 HG21 THR A 90 6.075 -4.175 -0.841 1.00 0.00 H new ATOM 0 HG22 THR A 90 6.231 -3.694 -2.547 1.00 0.00 H new ATOM 0 HG23 THR A 90 7.593 -3.454 -1.427 1.00 0.00 H new ATOM 407 N PRO A 91 5.594 -0.561 -4.336 1.00 0.00 N ATOM 408 CA PRO A 91 4.539 -0.153 -5.259 1.00 0.00 C ATOM 409 C PRO A 91 3.284 -0.977 -5.030 1.00 0.00 C ATOM 410 O PRO A 91 3.391 -2.178 -4.775 1.00 0.00 O ATOM 411 CB PRO A 91 5.130 -0.423 -6.646 1.00 0.00 C ATOM 412 CG PRO A 91 6.602 -0.532 -6.426 1.00 0.00 C ATOM 413 CD PRO A 91 6.772 -1.084 -5.041 1.00 0.00 C ATOM 0 HA PRO A 91 4.245 0.889 -5.131 1.00 0.00 H new ATOM 0 HB2 PRO A 91 4.726 -1.340 -7.075 1.00 0.00 H new ATOM 0 HB3 PRO A 91 4.894 0.384 -7.339 1.00 0.00 H new ATOM 0 HG2 PRO A 91 7.060 -1.188 -7.167 1.00 0.00 H new ATOM 0 HG3 PRO A 91 7.084 0.441 -6.520 1.00 0.00 H new ATOM 0 HD2 PRO A 91 6.794 -2.174 -5.040 1.00 0.00 H new ATOM 0 HD3 PRO A 91 7.701 -0.746 -4.582 1.00 0.00 H new ATOM 421 N LYS A 92 2.125 -0.313 -5.151 1.00 0.00 N ATOM 422 CA LYS A 92 0.800 -0.863 -4.806 1.00 0.00 C ATOM 423 C LYS A 92 0.772 -2.387 -4.721 1.00 0.00 C ATOM 424 O LYS A 92 0.570 -2.947 -3.645 1.00 0.00 O ATOM 425 CB LYS A 92 -0.244 -0.391 -5.817 1.00 0.00 C ATOM 426 CG LYS A 92 -1.564 -0.003 -5.178 1.00 0.00 C ATOM 427 CD LYS A 92 -2.737 -0.728 -5.816 1.00 0.00 C ATOM 428 CE LYS A 92 -3.992 -0.603 -4.967 1.00 0.00 C ATOM 429 NZ LYS A 92 -4.813 0.575 -5.355 1.00 0.00 N ATOM 0 H LYS A 92 2.079 0.644 -5.500 1.00 0.00 H new ATOM 0 HA LYS A 92 0.567 -0.487 -3.810 1.00 0.00 H new ATOM 0 HB2 LYS A 92 0.152 0.464 -6.365 1.00 0.00 H new ATOM 0 HB3 LYS A 92 -0.419 -1.183 -6.545 1.00 0.00 H new ATOM 0 HG2 LYS A 92 -1.532 -0.231 -4.113 1.00 0.00 H new ATOM 0 HG3 LYS A 92 -1.709 1.073 -5.270 1.00 0.00 H new ATOM 0 HD2 LYS A 92 -2.924 -0.318 -6.808 1.00 0.00 H new ATOM 0 HD3 LYS A 92 -2.488 -1.781 -5.948 1.00 0.00 H new ATOM 0 HE2 LYS A 92 -4.589 -1.510 -5.067 1.00 0.00 H new ATOM 0 HE3 LYS A 92 -3.712 -0.520 -3.917 1.00 0.00 H new ATOM 0 HZ1 LYS A 92 -5.659 0.623 -4.752 1.00 0.00 H new ATOM 0 HZ2 LYS A 92 -4.253 1.443 -5.235 1.00 0.00 H new ATOM 0 HZ3 LYS A 92 -5.102 0.484 -6.350 1.00 0.00 H new ATOM 443 N TYR A 93 0.969 -3.051 -5.849 1.00 0.00 N ATOM 444 CA TYR A 93 1.023 -4.503 -5.869 1.00 0.00 C ATOM 445 C TYR A 93 2.020 -4.982 -6.914 1.00 0.00 C ATOM 446 O TYR A 93 1.819 -6.005 -7.570 1.00 0.00 O ATOM 447 CB TYR A 93 -0.369 -5.093 -6.120 1.00 0.00 C ATOM 448 CG TYR A 93 -1.217 -5.143 -4.869 1.00 0.00 C ATOM 449 CD1 TYR A 93 -0.837 -5.922 -3.782 1.00 0.00 C ATOM 450 CD2 TYR A 93 -2.383 -4.393 -4.760 1.00 0.00 C ATOM 451 CE1 TYR A 93 -1.592 -5.952 -2.626 1.00 0.00 C ATOM 452 CE2 TYR A 93 -3.146 -4.422 -3.608 1.00 0.00 C ATOM 453 CZ TYR A 93 -2.745 -5.201 -2.544 1.00 0.00 C ATOM 454 OH TYR A 93 -3.497 -5.226 -1.389 1.00 0.00 O ATOM 0 H TYR A 93 1.094 -2.609 -6.760 1.00 0.00 H new ATOM 0 HA TYR A 93 1.361 -4.852 -4.893 1.00 0.00 H new ATOM 0 HB2 TYR A 93 -0.880 -4.498 -6.877 1.00 0.00 H new ATOM 0 HB3 TYR A 93 -0.265 -6.100 -6.524 1.00 0.00 H new ATOM 0 HD1 TYR A 93 0.064 -6.514 -3.843 1.00 0.00 H new ATOM 0 HD2 TYR A 93 -2.698 -3.777 -5.590 1.00 0.00 H new ATOM 0 HE1 TYR A 93 -1.281 -6.561 -1.790 1.00 0.00 H new ATOM 0 HE2 TYR A 93 -4.052 -3.837 -3.542 1.00 0.00 H new ATOM 0 HH TYR A 93 -4.277 -4.642 -1.494 1.00 0.00 H new