USER MOD reduce.3.24.130724 H: found=0, std=0, add=351, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 351 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 Single : A 10 THR OG1 : rot 180:sc= 0.0924 USER MOD Single : A 13 GLN : amide:sc= -0.103 X(o=-0.1,f=-0.3) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc= 0.949 K(o=0.95,f=-0.57) USER MOD Single : A 22 ASN : amide:sc= 0.721 K(o=0.72,f=-0.23) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 THR OG1 : rot 180:sc= 0.118 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0.0435 USER MOD Single : A 34 CYS SG : rot 39:sc= 0.99 USER MOD Single : A 43 THR OG1 : rot 111:sc= 1.14 USER MOD Single : A 46 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 THR OG1 : rot 180:sc=-0.00775 USER MOD Single : A 48 GLN : amide:sc= -0.0272 X(o=-0.027,f=-0.16) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN : amide:sc= -0.237 K(o=-0.24,f=-1.9) USER MOD ----------------------------------------------------------------- ATOM 104 N PRO A 9 9.515 -1.972 0.168 1.00 0.00 N ATOM 105 CA PRO A 9 9.226 -2.425 1.527 1.00 0.00 C ATOM 106 C PRO A 9 9.597 -3.892 1.727 1.00 0.00 C ATOM 107 O PRO A 9 9.176 -4.757 0.958 1.00 0.00 O ATOM 108 CB PRO A 9 7.708 -2.229 1.669 1.00 0.00 C ATOM 109 CG PRO A 9 7.292 -1.428 0.479 1.00 0.00 C ATOM 110 CD PRO A 9 8.288 -1.736 -0.598 1.00 0.00 C ATOM 0 HA PRO A 9 9.801 -1.874 2.271 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.190 -3.188 1.696 1.00 0.00 H new ATOM 0 HB3 PRO A 9 7.465 -1.709 2.596 1.00 0.00 H new ATOM 0 HG2 PRO A 9 6.283 -1.693 0.164 1.00 0.00 H new ATOM 0 HG3 PRO A 9 7.284 -0.363 0.710 1.00 0.00 H new ATOM 0 HD2 PRO A 9 7.999 -2.610 -1.181 1.00 0.00 H new ATOM 0 HD3 PRO A 9 8.399 -0.908 -1.298 1.00 0.00 H new ATOM 118 N THR A 10 10.393 -4.163 2.752 1.00 0.00 N ATOM 119 CA THR A 10 10.801 -5.520 3.077 1.00 0.00 C ATOM 120 C THR A 10 9.671 -6.275 3.781 1.00 0.00 C ATOM 121 O THR A 10 8.557 -5.761 3.897 1.00 0.00 O ATOM 122 CB THR A 10 12.053 -5.501 3.968 1.00 0.00 C ATOM 123 OG1 THR A 10 12.037 -4.330 4.797 1.00 0.00 O ATOM 124 CG2 THR A 10 13.317 -5.509 3.120 1.00 0.00 C ATOM 0 H THR A 10 10.772 -3.452 3.378 1.00 0.00 H new ATOM 0 HA THR A 10 11.034 -6.036 2.146 1.00 0.00 H new ATOM 0 HB THR A 10 12.048 -6.394 4.593 1.00 0.00 H new ATOM 0 HG1 THR A 10 12.835 -4.321 5.365 1.00 0.00 H new ATOM 0 HG21 THR A 10 14.192 -5.495 3.770 1.00 0.00 H new ATOM 0 HG22 THR A 10 13.337 -6.408 2.505 1.00 0.00 H new ATOM 0 HG23 THR A 10 13.329 -4.629 2.477 1.00 0.00 H new ATOM 132 N GLU A 11 9.966 -7.477 4.268 1.00 0.00 N ATOM 133 CA GLU A 11 8.947 -8.340 4.871 1.00 0.00 C ATOM 134 C GLU A 11 8.229 -7.638 6.025 1.00 0.00 C ATOM 135 O GLU A 11 6.998 -7.596 6.074 1.00 0.00 O ATOM 136 CB GLU A 11 9.589 -9.640 5.367 1.00 0.00 C ATOM 137 CG GLU A 11 8.625 -10.577 6.085 1.00 0.00 C ATOM 138 CD GLU A 11 7.892 -11.504 5.138 1.00 0.00 C ATOM 139 OE1 GLU A 11 7.149 -11.004 4.267 1.00 0.00 O ATOM 140 OE2 GLU A 11 8.049 -12.735 5.266 1.00 0.00 O ATOM 0 H GLU A 11 10.903 -7.879 4.258 1.00 0.00 H new ATOM 0 HA GLU A 11 8.206 -8.569 4.105 1.00 0.00 H new ATOM 0 HB2 GLU A 11 10.023 -10.165 4.516 1.00 0.00 H new ATOM 0 HB3 GLU A 11 10.409 -9.393 6.042 1.00 0.00 H new ATOM 0 HG2 GLU A 11 9.178 -11.171 6.813 1.00 0.00 H new ATOM 0 HG3 GLU A 11 7.898 -9.986 6.642 1.00 0.00 H new ATOM 147 N ASP A 12 9.001 -7.066 6.938 1.00 0.00 N ATOM 148 CA ASP A 12 8.432 -6.406 8.109 1.00 0.00 C ATOM 149 C ASP A 12 7.766 -5.092 7.722 1.00 0.00 C ATOM 150 O ASP A 12 6.763 -4.695 8.312 1.00 0.00 O ATOM 151 CB ASP A 12 9.507 -6.154 9.166 1.00 0.00 C ATOM 152 CG ASP A 12 8.969 -6.284 10.577 1.00 0.00 C ATOM 153 OD1 ASP A 12 8.129 -5.456 10.984 1.00 0.00 O ATOM 154 OD2 ASP A 12 9.389 -7.215 11.291 1.00 0.00 O ATOM 0 H ASP A 12 10.020 -7.044 6.893 1.00 0.00 H new ATOM 0 HA ASP A 12 7.676 -7.069 8.529 1.00 0.00 H new ATOM 0 HB2 ASP A 12 10.325 -6.861 9.025 1.00 0.00 H new ATOM 0 HB3 ASP A 12 9.922 -5.155 9.028 1.00 0.00 H new ATOM 159 N GLN A 13 8.315 -4.432 6.712 1.00 0.00 N ATOM 160 CA GLN A 13 7.794 -3.166 6.261 1.00 0.00 C ATOM 161 C GLN A 13 6.452 -3.363 5.564 1.00 0.00 C ATOM 162 O GLN A 13 5.526 -2.570 5.744 1.00 0.00 O ATOM 163 CB GLN A 13 8.799 -2.504 5.327 1.00 0.00 C ATOM 164 CG GLN A 13 8.504 -1.047 5.097 1.00 0.00 C ATOM 165 CD GLN A 13 8.806 -0.193 6.313 1.00 0.00 C ATOM 166 OE1 GLN A 13 9.961 -0.034 6.702 1.00 0.00 O ATOM 167 NE2 GLN A 13 7.769 0.357 6.924 1.00 0.00 N ATOM 0 H GLN A 13 9.127 -4.762 6.191 1.00 0.00 H new ATOM 0 HA GLN A 13 7.634 -2.515 7.121 1.00 0.00 H new ATOM 0 HB2 GLN A 13 9.800 -2.606 5.746 1.00 0.00 H new ATOM 0 HB3 GLN A 13 8.799 -3.026 4.370 1.00 0.00 H new ATOM 0 HG2 GLN A 13 9.092 -0.690 4.251 1.00 0.00 H new ATOM 0 HG3 GLN A 13 7.454 -0.931 4.827 1.00 0.00 H new ATOM 0 HE21 GLN A 13 6.826 0.200 6.569 1.00 0.00 H new ATOM 0 HE22 GLN A 13 7.913 0.938 7.750 1.00 0.00 H new ATOM 176 N VAL A 14 6.350 -4.435 4.783 1.00 0.00 N ATOM 177 CA VAL A 14 5.098 -4.797 4.131 1.00 0.00 C ATOM 178 C VAL A 14 4.036 -5.108 5.183 1.00 0.00 C ATOM 179 O VAL A 14 2.862 -4.790 5.008 1.00 0.00 O ATOM 180 CB VAL A 14 5.286 -6.013 3.188 1.00 0.00 C ATOM 181 CG1 VAL A 14 3.969 -6.734 2.924 1.00 0.00 C ATOM 182 CG2 VAL A 14 5.917 -5.573 1.876 1.00 0.00 C ATOM 0 H VAL A 14 7.124 -5.070 4.587 1.00 0.00 H new ATOM 0 HA VAL A 14 4.772 -3.951 3.527 1.00 0.00 H new ATOM 0 HB VAL A 14 5.953 -6.715 3.688 1.00 0.00 H new ATOM 0 HG11 VAL A 14 4.144 -7.580 2.259 1.00 0.00 H new ATOM 0 HG12 VAL A 14 3.555 -7.093 3.866 1.00 0.00 H new ATOM 0 HG13 VAL A 14 3.264 -6.045 2.458 1.00 0.00 H new ATOM 0 HG21 VAL A 14 6.043 -6.438 1.225 1.00 0.00 H new ATOM 0 HG22 VAL A 14 5.271 -4.842 1.389 1.00 0.00 H new ATOM 0 HG23 VAL A 14 6.890 -5.123 2.073 1.00 0.00 H new ATOM 192 N GLU A 15 4.472 -5.710 6.282 1.00 0.00 N ATOM 193 CA GLU A 15 3.589 -6.033 7.394 1.00 0.00 C ATOM 194 C GLU A 15 2.922 -4.772 7.943 1.00 0.00 C ATOM 195 O GLU A 15 1.701 -4.729 8.112 1.00 0.00 O ATOM 196 CB GLU A 15 4.381 -6.737 8.497 1.00 0.00 C ATOM 197 CG GLU A 15 3.609 -6.895 9.793 1.00 0.00 C ATOM 198 CD GLU A 15 3.547 -8.330 10.262 1.00 0.00 C ATOM 199 OE1 GLU A 15 3.393 -9.232 9.410 1.00 0.00 O ATOM 200 OE2 GLU A 15 3.642 -8.560 11.484 1.00 0.00 O ATOM 0 H GLU A 15 5.443 -5.987 6.427 1.00 0.00 H new ATOM 0 HA GLU A 15 2.806 -6.700 7.034 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.685 -7.722 8.142 1.00 0.00 H new ATOM 0 HB3 GLU A 15 5.293 -6.174 8.694 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.075 -6.284 10.566 1.00 0.00 H new ATOM 0 HG3 GLU A 15 2.596 -6.517 9.656 1.00 0.00 H new ATOM 207 N ILE A 16 3.728 -3.744 8.209 1.00 0.00 N ATOM 208 CA ILE A 16 3.214 -2.474 8.713 1.00 0.00 C ATOM 209 C ILE A 16 2.323 -1.817 7.668 1.00 0.00 C ATOM 210 O ILE A 16 1.292 -1.223 7.985 1.00 0.00 O ATOM 211 CB ILE A 16 4.359 -1.499 9.076 1.00 0.00 C ATOM 212 CG1 ILE A 16 5.413 -2.201 9.931 1.00 0.00 C ATOM 213 CG2 ILE A 16 3.812 -0.280 9.803 1.00 0.00 C ATOM 214 CD1 ILE A 16 6.764 -1.515 9.913 1.00 0.00 C ATOM 0 H ILE A 16 4.740 -3.768 8.083 1.00 0.00 H new ATOM 0 HA ILE A 16 2.641 -2.691 9.614 1.00 0.00 H new ATOM 0 HB ILE A 16 4.831 -1.167 8.151 1.00 0.00 H new ATOM 0 HG12 ILE A 16 5.057 -2.256 10.960 1.00 0.00 H new ATOM 0 HG13 ILE A 16 5.531 -3.226 9.579 1.00 0.00 H new ATOM 0 HG21 ILE A 16 4.632 0.394 10.050 1.00 0.00 H new ATOM 0 HG22 ILE A 16 3.098 0.236 9.161 1.00 0.00 H new ATOM 0 HG23 ILE A 16 3.313 -0.596 10.719 1.00 0.00 H new ATOM 0 HD11 ILE A 16 7.462 -2.069 10.541 1.00 0.00 H new ATOM 0 HD12 ILE A 16 7.142 -1.483 8.891 1.00 0.00 H new ATOM 0 HD13 ILE A 16 6.661 -0.499 10.293 1.00 0.00 H new ATOM 226 N LEU A 17 2.728 -1.948 6.415 1.00 0.00 N ATOM 227 CA LEU A 17 1.993 -1.367 5.305 1.00 0.00 C ATOM 228 C LEU A 17 0.624 -2.019 5.153 1.00 0.00 C ATOM 229 O LEU A 17 -0.388 -1.332 5.028 1.00 0.00 O ATOM 230 CB LEU A 17 2.803 -1.522 4.017 1.00 0.00 C ATOM 231 CG LEU A 17 3.242 -0.214 3.357 1.00 0.00 C ATOM 232 CD1 LEU A 17 3.389 0.888 4.388 1.00 0.00 C ATOM 233 CD2 LEU A 17 4.548 -0.406 2.604 1.00 0.00 C ATOM 0 H LEU A 17 3.569 -2.456 6.141 1.00 0.00 H new ATOM 0 HA LEU A 17 1.836 -0.308 5.508 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.691 -2.115 4.235 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.209 -2.089 3.300 1.00 0.00 H new ATOM 0 HG LEU A 17 2.470 0.080 2.646 1.00 0.00 H new ATOM 0 HD11 LEU A 17 3.702 1.808 3.895 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.433 1.050 4.886 1.00 0.00 H new ATOM 0 HD13 LEU A 17 4.138 0.599 5.125 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.843 0.536 2.142 1.00 0.00 H new ATOM 0 HD22 LEU A 17 5.324 -0.729 3.298 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.415 -1.163 1.831 1.00 0.00 H new ATOM 245 N GLU A 18 0.602 -3.347 5.169 1.00 0.00 N ATOM 246 CA GLU A 18 -0.641 -4.104 5.040 1.00 0.00 C ATOM 247 C GLU A 18 -1.592 -3.776 6.182 1.00 0.00 C ATOM 248 O GLU A 18 -2.805 -3.668 5.987 1.00 0.00 O ATOM 249 CB GLU A 18 -0.354 -5.603 5.009 1.00 0.00 C ATOM 250 CG GLU A 18 -1.538 -6.435 4.543 1.00 0.00 C ATOM 251 CD GLU A 18 -1.359 -6.986 3.143 1.00 0.00 C ATOM 252 OE1 GLU A 18 -1.499 -6.218 2.168 1.00 0.00 O ATOM 253 OE2 GLU A 18 -1.099 -8.201 3.008 1.00 0.00 O ATOM 0 H GLU A 18 1.436 -3.926 5.271 1.00 0.00 H new ATOM 0 HA GLU A 18 -1.116 -3.819 4.101 1.00 0.00 H new ATOM 0 HB2 GLU A 18 0.494 -5.790 4.350 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -0.060 -5.930 6.006 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -1.689 -7.262 5.237 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -2.440 -5.823 4.574 1.00 0.00 H new ATOM 260 N TYR A 19 -1.027 -3.613 7.373 1.00 0.00 N ATOM 261 CA TYR A 19 -1.801 -3.214 8.539 1.00 0.00 C ATOM 262 C TYR A 19 -2.493 -1.882 8.270 1.00 0.00 C ATOM 263 O TYR A 19 -3.652 -1.687 8.626 1.00 0.00 O ATOM 264 CB TYR A 19 -0.887 -3.105 9.769 1.00 0.00 C ATOM 265 CG TYR A 19 -1.441 -2.241 10.884 1.00 0.00 C ATOM 266 CD1 TYR A 19 -2.519 -2.666 11.650 1.00 0.00 C ATOM 267 CD2 TYR A 19 -0.878 -1.005 11.177 1.00 0.00 C ATOM 268 CE1 TYR A 19 -3.027 -1.880 12.667 1.00 0.00 C ATOM 269 CE2 TYR A 19 -1.379 -0.213 12.193 1.00 0.00 C ATOM 270 CZ TYR A 19 -2.451 -0.657 12.937 1.00 0.00 C ATOM 271 OH TYR A 19 -2.954 0.128 13.952 1.00 0.00 O ATOM 0 H TYR A 19 -0.033 -3.752 7.555 1.00 0.00 H new ATOM 0 HA TYR A 19 -2.560 -3.970 8.739 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -0.702 -4.106 10.159 1.00 0.00 H new ATOM 0 HB3 TYR A 19 0.076 -2.701 9.457 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -2.968 -3.627 11.447 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -0.034 -0.657 10.601 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -3.871 -2.222 13.247 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -0.933 0.748 12.403 1.00 0.00 H new ATOM 0 HH TYR A 19 -2.435 0.957 14.012 1.00 0.00 H new ATOM 281 N ASN A 20 -1.782 -0.982 7.611 1.00 0.00 N ATOM 282 CA ASN A 20 -2.308 0.343 7.329 1.00 0.00 C ATOM 283 C ASN A 20 -3.335 0.303 6.205 1.00 0.00 C ATOM 284 O ASN A 20 -4.420 0.844 6.346 1.00 0.00 O ATOM 285 CB ASN A 20 -1.173 1.309 6.983 1.00 0.00 C ATOM 286 CG ASN A 20 -0.603 1.980 8.216 1.00 0.00 C ATOM 287 OD1 ASN A 20 -1.041 3.060 8.607 1.00 0.00 O ATOM 288 ND2 ASN A 20 0.373 1.341 8.840 1.00 0.00 N ATOM 0 H ASN A 20 -0.838 -1.145 7.261 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.809 0.701 8.228 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -0.381 0.767 6.466 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -1.541 2.069 6.294 1.00 0.00 H new ATOM 0 HD21 ASN A 20 0.791 1.743 9.679 1.00 0.00 H new ATOM 0 HD22 ASN A 20 0.707 0.446 8.482 1.00 0.00 H new ATOM 295 N PHE A 21 -3.005 -0.363 5.103 1.00 0.00 N ATOM 296 CA PHE A 21 -3.889 -0.404 3.934 1.00 0.00 C ATOM 297 C PHE A 21 -5.273 -0.950 4.294 1.00 0.00 C ATOM 298 O PHE A 21 -6.291 -0.439 3.829 1.00 0.00 O ATOM 299 CB PHE A 21 -3.247 -1.250 2.827 1.00 0.00 C ATOM 300 CG PHE A 21 -4.055 -1.360 1.555 1.00 0.00 C ATOM 301 CD1 PHE A 21 -4.005 -0.356 0.600 1.00 0.00 C ATOM 302 CD2 PHE A 21 -4.843 -2.474 1.305 1.00 0.00 C ATOM 303 CE1 PHE A 21 -4.722 -0.461 -0.576 1.00 0.00 C ATOM 304 CE2 PHE A 21 -5.568 -2.582 0.129 1.00 0.00 C ATOM 305 CZ PHE A 21 -5.505 -1.574 -0.812 1.00 0.00 C ATOM 0 H PHE A 21 -2.134 -0.882 4.991 1.00 0.00 H new ATOM 0 HA PHE A 21 -4.025 0.616 3.574 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -2.273 -0.825 2.585 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -3.070 -2.253 3.214 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -3.398 0.519 0.778 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -4.892 -3.267 2.036 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -4.670 0.328 -1.312 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -6.181 -3.453 -0.051 1.00 0.00 H new ATOM 0 HZ PHE A 21 -6.067 -1.656 -1.731 1.00 0.00 H new ATOM 315 N ASN A 22 -5.310 -1.973 5.139 1.00 0.00 N ATOM 316 CA ASN A 22 -6.577 -2.597 5.515 1.00 0.00 C ATOM 317 C ASN A 22 -7.280 -1.819 6.632 1.00 0.00 C ATOM 318 O ASN A 22 -8.490 -1.946 6.811 1.00 0.00 O ATOM 319 CB ASN A 22 -6.362 -4.067 5.916 1.00 0.00 C ATOM 320 CG ASN A 22 -6.135 -4.275 7.404 1.00 0.00 C ATOM 321 OD1 ASN A 22 -7.079 -4.412 8.182 1.00 0.00 O ATOM 322 ND2 ASN A 22 -4.878 -4.323 7.804 1.00 0.00 N ATOM 0 H ASN A 22 -4.486 -2.387 5.575 1.00 0.00 H new ATOM 0 HA ASN A 22 -7.230 -2.573 4.642 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -7.231 -4.648 5.607 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -5.505 -4.460 5.370 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -4.662 -4.478 8.789 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -4.123 -4.205 7.128 1.00 0.00 H new ATOM 329 N LYS A 23 -6.529 -1.000 7.362 1.00 0.00 N ATOM 330 CA LYS A 23 -7.097 -0.236 8.469 1.00 0.00 C ATOM 331 C LYS A 23 -7.521 1.161 8.022 1.00 0.00 C ATOM 332 O LYS A 23 -8.524 1.695 8.494 1.00 0.00 O ATOM 333 CB LYS A 23 -6.092 -0.132 9.616 1.00 0.00 C ATOM 334 CG LYS A 23 -6.359 -1.110 10.748 1.00 0.00 C ATOM 335 CD LYS A 23 -7.080 -0.434 11.902 1.00 0.00 C ATOM 336 CE LYS A 23 -7.610 -1.447 12.906 1.00 0.00 C ATOM 337 NZ LYS A 23 -7.743 -0.859 14.266 1.00 0.00 N ATOM 0 H LYS A 23 -5.532 -0.848 7.209 1.00 0.00 H new ATOM 0 HA LYS A 23 -7.984 -0.766 8.816 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -5.089 -0.305 9.226 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -6.109 0.883 10.012 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -6.959 -1.942 10.379 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -5.416 -1.528 11.100 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -6.399 0.253 12.404 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -7.907 0.162 11.515 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -8.580 -1.816 12.573 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -6.939 -2.305 12.945 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -8.107 -1.580 14.922 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -6.813 -0.530 14.594 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -8.403 -0.056 14.234 1.00 0.00 H new ATOM 351 N VAL A 24 -6.747 1.752 7.125 1.00 0.00 N ATOM 352 CA VAL A 24 -7.046 3.071 6.594 1.00 0.00 C ATOM 353 C VAL A 24 -8.136 2.973 5.532 1.00 0.00 C ATOM 354 O VAL A 24 -9.309 3.210 5.810 1.00 0.00 O ATOM 355 CB VAL A 24 -5.794 3.723 5.961 1.00 0.00 C ATOM 356 CG1 VAL A 24 -6.126 5.091 5.394 1.00 0.00 C ATOM 357 CG2 VAL A 24 -4.656 3.827 6.965 1.00 0.00 C ATOM 0 H VAL A 24 -5.898 1.332 6.747 1.00 0.00 H new ATOM 0 HA VAL A 24 -7.383 3.690 7.426 1.00 0.00 H new ATOM 0 HB VAL A 24 -5.466 3.080 5.145 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -5.230 5.530 4.954 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -6.895 4.990 4.628 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -6.492 5.737 6.192 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -3.792 4.289 6.489 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -4.972 4.436 7.812 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -4.387 2.830 7.315 1.00 0.00 H new ATOM 447 N PRO A 30 -3.230 11.585 -0.040 1.00 0.00 N ATOM 448 CA PRO A 30 -2.116 12.465 0.331 1.00 0.00 C ATOM 449 C PRO A 30 -2.021 12.699 1.835 1.00 0.00 C ATOM 450 O PRO A 30 -0.926 12.719 2.397 1.00 0.00 O ATOM 451 CB PRO A 30 -2.442 13.776 -0.386 1.00 0.00 C ATOM 452 CG PRO A 30 -3.277 13.367 -1.547 1.00 0.00 C ATOM 453 CD PRO A 30 -4.089 12.194 -1.073 1.00 0.00 C ATOM 0 HA PRO A 30 -1.156 12.031 0.052 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -2.980 14.463 0.268 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -1.536 14.288 -0.709 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -3.922 14.183 -1.872 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -2.655 13.093 -2.399 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -5.049 12.508 -0.664 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -4.300 11.497 -1.884 1.00 0.00 H new ATOM 461 N THR A 31 -3.170 12.860 2.480 1.00 0.00 N ATOM 462 CA THR A 31 -3.223 13.103 3.916 1.00 0.00 C ATOM 463 C THR A 31 -2.605 11.949 4.698 1.00 0.00 C ATOM 464 O THR A 31 -1.749 12.153 5.564 1.00 0.00 O ATOM 465 CB THR A 31 -4.676 13.296 4.374 1.00 0.00 C ATOM 466 OG1 THR A 31 -5.513 13.543 3.232 1.00 0.00 O ATOM 467 CG2 THR A 31 -4.787 14.447 5.361 1.00 0.00 C ATOM 0 H THR A 31 -4.083 12.826 2.027 1.00 0.00 H new ATOM 0 HA THR A 31 -2.650 14.009 4.114 1.00 0.00 H new ATOM 0 HB THR A 31 -5.005 12.386 4.876 1.00 0.00 H new ATOM 0 HG1 THR A 31 -6.440 13.664 3.526 1.00 0.00 H new ATOM 0 HG21 THR A 31 -5.826 14.563 5.670 1.00 0.00 H new ATOM 0 HG22 THR A 31 -4.170 14.238 6.235 1.00 0.00 H new ATOM 0 HG23 THR A 31 -4.445 15.367 4.887 1.00 0.00 H new ATOM 475 N THR A 32 -3.026 10.742 4.366 1.00 0.00 N ATOM 476 CA THR A 32 -2.554 9.551 5.036 1.00 0.00 C ATOM 477 C THR A 32 -1.105 9.256 4.680 1.00 0.00 C ATOM 478 O THR A 32 -0.340 8.788 5.516 1.00 0.00 O ATOM 479 CB THR A 32 -3.429 8.352 4.652 1.00 0.00 C ATOM 480 OG1 THR A 32 -4.760 8.807 4.370 1.00 0.00 O ATOM 481 CG2 THR A 32 -3.463 7.324 5.767 1.00 0.00 C ATOM 0 H THR A 32 -3.704 10.563 3.625 1.00 0.00 H new ATOM 0 HA THR A 32 -2.617 9.723 6.110 1.00 0.00 H new ATOM 0 HB THR A 32 -3.003 7.879 3.767 1.00 0.00 H new ATOM 0 HG1 THR A 32 -5.321 8.043 4.122 1.00 0.00 H new ATOM 0 HG21 THR A 32 -4.091 6.484 5.469 1.00 0.00 H new ATOM 0 HG22 THR A 32 -2.452 6.969 5.965 1.00 0.00 H new ATOM 0 HG23 THR A 32 -3.871 7.779 6.669 1.00 0.00 H new ATOM 489 N LEU A 33 -0.733 9.576 3.446 1.00 0.00 N ATOM 490 CA LEU A 33 0.591 9.261 2.920 1.00 0.00 C ATOM 491 C LEU A 33 1.703 9.809 3.809 1.00 0.00 C ATOM 492 O LEU A 33 2.606 9.072 4.202 1.00 0.00 O ATOM 493 CB LEU A 33 0.736 9.812 1.500 1.00 0.00 C ATOM 494 CG LEU A 33 1.296 8.826 0.473 1.00 0.00 C ATOM 495 CD1 LEU A 33 0.569 7.489 0.553 1.00 0.00 C ATOM 496 CD2 LEU A 33 1.192 9.409 -0.928 1.00 0.00 C ATOM 0 H LEU A 33 -1.339 10.060 2.783 1.00 0.00 H new ATOM 0 HA LEU A 33 0.688 8.175 2.902 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -0.241 10.152 1.158 1.00 0.00 H new ATOM 0 HB3 LEU A 33 1.385 10.687 1.531 1.00 0.00 H new ATOM 0 HG LEU A 33 2.348 8.652 0.701 1.00 0.00 H new ATOM 0 HD11 LEU A 33 0.984 6.804 -0.186 1.00 0.00 H new ATOM 0 HD12 LEU A 33 0.694 7.066 1.550 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -0.492 7.639 0.353 1.00 0.00 H new ATOM 0 HD21 LEU A 33 1.594 8.697 -1.649 1.00 0.00 H new ATOM 0 HD22 LEU A 33 0.147 9.611 -1.161 1.00 0.00 H new ATOM 0 HD23 LEU A 33 1.761 10.337 -0.979 1.00 0.00 H new ATOM 508 N CYS A 34 1.632 11.094 4.137 1.00 0.00 N ATOM 509 CA CYS A 34 2.654 11.711 4.977 1.00 0.00 C ATOM 510 C CYS A 34 2.683 11.071 6.366 1.00 0.00 C ATOM 511 O CYS A 34 3.748 10.882 6.954 1.00 0.00 O ATOM 512 CB CYS A 34 2.419 13.222 5.101 1.00 0.00 C ATOM 513 SG CYS A 34 0.731 13.754 4.715 1.00 0.00 S ATOM 0 H CYS A 34 0.887 11.724 3.839 1.00 0.00 H new ATOM 0 HA CYS A 34 3.619 11.545 4.499 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.661 13.532 6.118 1.00 0.00 H new ATOM 0 HB3 CYS A 34 3.111 13.740 4.437 1.00 0.00 H new ATOM 0 HG CYS A 34 -0.116 12.890 5.191 1.00 0.00 H new ATOM 519 N LEU A 35 1.510 10.715 6.869 1.00 0.00 N ATOM 520 CA LEU A 35 1.389 10.166 8.212 1.00 0.00 C ATOM 521 C LEU A 35 1.899 8.729 8.275 1.00 0.00 C ATOM 522 O LEU A 35 2.720 8.391 9.126 1.00 0.00 O ATOM 523 CB LEU A 35 -0.065 10.221 8.681 1.00 0.00 C ATOM 524 CG LEU A 35 -0.539 11.594 9.162 1.00 0.00 C ATOM 525 CD1 LEU A 35 -2.051 11.704 9.053 1.00 0.00 C ATOM 526 CD2 LEU A 35 -0.090 11.841 10.595 1.00 0.00 C ATOM 0 H LEU A 35 0.626 10.797 6.366 1.00 0.00 H new ATOM 0 HA LEU A 35 2.004 10.775 8.874 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -0.707 9.898 7.862 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -0.197 9.504 9.491 1.00 0.00 H new ATOM 0 HG LEU A 35 -0.091 12.355 8.524 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -2.370 12.687 9.399 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -2.352 11.570 8.014 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -2.517 10.934 9.668 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -0.436 12.822 10.921 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -0.510 11.074 11.245 1.00 0.00 H new ATOM 0 HD23 LEU A 35 0.998 11.804 10.647 1.00 0.00 H new ATOM 538 N ILE A 36 1.428 7.889 7.359 1.00 0.00 N ATOM 539 CA ILE A 36 1.766 6.471 7.377 1.00 0.00 C ATOM 540 C ILE A 36 3.237 6.236 7.055 1.00 0.00 C ATOM 541 O ILE A 36 3.840 5.288 7.553 1.00 0.00 O ATOM 542 CB ILE A 36 0.884 5.658 6.400 1.00 0.00 C ATOM 543 CG1 ILE A 36 1.085 6.131 4.956 1.00 0.00 C ATOM 544 CG2 ILE A 36 -0.578 5.769 6.807 1.00 0.00 C ATOM 545 CD1 ILE A 36 0.059 5.592 3.983 1.00 0.00 C ATOM 0 H ILE A 36 0.811 8.166 6.595 1.00 0.00 H new ATOM 0 HA ILE A 36 1.572 6.123 8.392 1.00 0.00 H new ATOM 0 HB ILE A 36 1.184 4.611 6.450 1.00 0.00 H new ATOM 0 HG12 ILE A 36 1.054 7.220 4.934 1.00 0.00 H new ATOM 0 HG13 ILE A 36 2.079 5.833 4.622 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -1.193 5.194 6.115 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -0.705 5.378 7.816 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -0.884 6.815 6.782 1.00 0.00 H new ATOM 0 HD11 ILE A 36 0.270 5.973 2.984 1.00 0.00 H new ATOM 0 HD12 ILE A 36 0.104 4.503 3.973 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -0.937 5.912 4.290 1.00 0.00 H new ATOM 557 N ALA A 37 3.818 7.104 6.237 1.00 0.00 N ATOM 558 CA ALA A 37 5.227 6.989 5.889 1.00 0.00 C ATOM 559 C ALA A 37 6.100 7.216 7.117 1.00 0.00 C ATOM 560 O ALA A 37 7.019 6.442 7.393 1.00 0.00 O ATOM 561 CB ALA A 37 5.587 7.974 4.789 1.00 0.00 C ATOM 0 H ALA A 37 3.337 7.892 5.804 1.00 0.00 H new ATOM 0 HA ALA A 37 5.409 5.980 5.519 1.00 0.00 H new ATOM 0 HB1 ALA A 37 6.644 7.873 4.542 1.00 0.00 H new ATOM 0 HB2 ALA A 37 4.986 7.766 3.904 1.00 0.00 H new ATOM 0 HB3 ALA A 37 5.389 8.990 5.131 1.00 0.00 H new ATOM 567 N ALA A 38 5.793 8.268 7.865 1.00 0.00 N ATOM 568 CA ALA A 38 6.530 8.584 9.079 1.00 0.00 C ATOM 569 C ALA A 38 6.261 7.546 10.163 1.00 0.00 C ATOM 570 O ALA A 38 7.158 7.184 10.925 1.00 0.00 O ATOM 571 CB ALA A 38 6.165 9.975 9.574 1.00 0.00 C ATOM 0 H ALA A 38 5.036 8.918 7.650 1.00 0.00 H new ATOM 0 HA ALA A 38 7.595 8.565 8.846 1.00 0.00 H new ATOM 0 HB1 ALA A 38 6.725 10.196 10.483 1.00 0.00 H new ATOM 0 HB2 ALA A 38 6.412 10.710 8.808 1.00 0.00 H new ATOM 0 HB3 ALA A 38 5.097 10.017 9.787 1.00 0.00 H new ATOM 577 N GLU A 39 5.025 7.065 10.214 1.00 0.00 N ATOM 578 CA GLU A 39 4.617 6.078 11.208 1.00 0.00 C ATOM 579 C GLU A 39 5.275 4.721 10.950 1.00 0.00 C ATOM 580 O GLU A 39 5.679 4.034 11.888 1.00 0.00 O ATOM 581 CB GLU A 39 3.094 5.933 11.205 1.00 0.00 C ATOM 582 CG GLU A 39 2.571 4.894 12.187 1.00 0.00 C ATOM 583 CD GLU A 39 2.016 5.508 13.458 1.00 0.00 C ATOM 584 OE1 GLU A 39 2.384 6.652 13.788 1.00 0.00 O ATOM 585 OE2 GLU A 39 1.205 4.838 14.135 1.00 0.00 O ATOM 0 H GLU A 39 4.282 7.345 9.574 1.00 0.00 H new ATOM 0 HA GLU A 39 4.945 6.429 12.186 1.00 0.00 H new ATOM 0 HB2 GLU A 39 2.647 6.899 11.440 1.00 0.00 H new ATOM 0 HB3 GLU A 39 2.766 5.666 10.200 1.00 0.00 H new ATOM 0 HG2 GLU A 39 1.791 4.305 11.704 1.00 0.00 H new ATOM 0 HG3 GLU A 39 3.377 4.206 12.444 1.00 0.00 H new ATOM 592 N ALA A 40 5.372 4.336 9.681 1.00 0.00 N ATOM 593 CA ALA A 40 5.976 3.058 9.317 1.00 0.00 C ATOM 594 C ALA A 40 7.493 3.168 9.226 1.00 0.00 C ATOM 595 O ALA A 40 8.195 2.159 9.167 1.00 0.00 O ATOM 596 CB ALA A 40 5.401 2.553 8.001 1.00 0.00 C ATOM 0 H ALA A 40 5.041 4.888 8.890 1.00 0.00 H new ATOM 0 HA ALA A 40 5.738 2.341 10.103 1.00 0.00 H new ATOM 0 HB1 ALA A 40 5.862 1.599 7.745 1.00 0.00 H new ATOM 0 HB2 ALA A 40 4.324 2.420 8.102 1.00 0.00 H new ATOM 0 HB3 ALA A 40 5.605 3.278 7.213 1.00 0.00 H new ATOM 602 N GLY A 41 7.990 4.398 9.202 1.00 0.00 N ATOM 603 CA GLY A 41 9.422 4.620 9.155 1.00 0.00 C ATOM 604 C GLY A 41 10.006 4.330 7.789 1.00 0.00 C ATOM 605 O GLY A 41 11.114 3.810 7.675 1.00 0.00 O ATOM 0 H GLY A 41 7.426 5.247 9.214 1.00 0.00 H new ATOM 0 HA2 GLY A 41 9.636 5.654 9.427 1.00 0.00 H new ATOM 0 HA3 GLY A 41 9.910 3.988 9.897 1.00 0.00 H new ATOM 609 N LEU A 42 9.265 4.677 6.749 1.00 0.00 N ATOM 610 CA LEU A 42 9.687 4.395 5.387 1.00 0.00 C ATOM 611 C LEU A 42 9.434 5.608 4.492 1.00 0.00 C ATOM 612 O LEU A 42 8.770 6.562 4.907 1.00 0.00 O ATOM 613 CB LEU A 42 8.973 3.135 4.882 1.00 0.00 C ATOM 614 CG LEU A 42 7.942 3.332 3.777 1.00 0.00 C ATOM 615 CD1 LEU A 42 8.386 2.602 2.529 1.00 0.00 C ATOM 616 CD2 LEU A 42 6.578 2.833 4.225 1.00 0.00 C ATOM 0 H LEU A 42 8.367 5.155 6.823 1.00 0.00 H new ATOM 0 HA LEU A 42 10.759 4.202 5.361 1.00 0.00 H new ATOM 0 HB2 LEU A 42 9.728 2.436 4.523 1.00 0.00 H new ATOM 0 HB3 LEU A 42 8.478 2.661 5.730 1.00 0.00 H new ATOM 0 HG LEU A 42 7.860 4.396 3.557 1.00 0.00 H new ATOM 0 HD11 LEU A 42 7.646 2.745 1.741 1.00 0.00 H new ATOM 0 HD12 LEU A 42 9.348 2.996 2.200 1.00 0.00 H new ATOM 0 HD13 LEU A 42 8.484 1.538 2.745 1.00 0.00 H new ATOM 0 HD21 LEU A 42 5.855 2.982 3.423 1.00 0.00 H new ATOM 0 HD22 LEU A 42 6.640 1.772 4.466 1.00 0.00 H new ATOM 0 HD23 LEU A 42 6.260 3.387 5.108 1.00 0.00 H new ATOM 628 N THR A 43 9.972 5.579 3.281 1.00 0.00 N ATOM 629 CA THR A 43 9.935 6.742 2.408 1.00 0.00 C ATOM 630 C THR A 43 8.675 6.778 1.542 1.00 0.00 C ATOM 631 O THR A 43 8.144 5.739 1.140 1.00 0.00 O ATOM 632 CB THR A 43 11.180 6.796 1.511 1.00 0.00 C ATOM 633 OG1 THR A 43 11.420 5.516 0.911 1.00 0.00 O ATOM 634 CG2 THR A 43 12.399 7.226 2.311 1.00 0.00 C ATOM 0 H THR A 43 10.438 4.764 2.882 1.00 0.00 H new ATOM 0 HA THR A 43 9.920 7.617 3.058 1.00 0.00 H new ATOM 0 HB THR A 43 11.000 7.529 0.725 1.00 0.00 H new ATOM 0 HG1 THR A 43 11.253 5.570 -0.053 1.00 0.00 H new ATOM 0 HG21 THR A 43 13.271 7.258 1.657 1.00 0.00 H new ATOM 0 HG22 THR A 43 12.226 8.216 2.734 1.00 0.00 H new ATOM 0 HG23 THR A 43 12.576 6.513 3.116 1.00 0.00 H new ATOM 642 N GLU A 44 8.234 7.997 1.245 1.00 0.00 N ATOM 643 CA GLU A 44 6.980 8.261 0.533 1.00 0.00 C ATOM 644 C GLU A 44 6.810 7.430 -0.737 1.00 0.00 C ATOM 645 O GLU A 44 5.756 6.826 -0.943 1.00 0.00 O ATOM 646 CB GLU A 44 6.932 9.736 0.160 1.00 0.00 C ATOM 647 CG GLU A 44 5.656 10.445 0.573 1.00 0.00 C ATOM 648 CD GLU A 44 5.762 11.940 0.379 1.00 0.00 C ATOM 649 OE1 GLU A 44 6.773 12.529 0.815 1.00 0.00 O ATOM 650 OE2 GLU A 44 4.851 12.536 -0.226 1.00 0.00 O ATOM 0 H GLU A 44 8.743 8.845 1.495 1.00 0.00 H new ATOM 0 HA GLU A 44 6.169 7.982 1.206 1.00 0.00 H new ATOM 0 HB2 GLU A 44 7.780 10.243 0.620 1.00 0.00 H new ATOM 0 HB3 GLU A 44 7.052 9.830 -0.919 1.00 0.00 H new ATOM 0 HG2 GLU A 44 4.820 10.060 -0.011 1.00 0.00 H new ATOM 0 HG3 GLU A 44 5.441 10.228 1.619 1.00 0.00 H new ATOM 657 N GLU A 45 7.841 7.414 -1.579 1.00 0.00 N ATOM 658 CA GLU A 45 7.769 6.770 -2.892 1.00 0.00 C ATOM 659 C GLU A 45 7.302 5.326 -2.784 1.00 0.00 C ATOM 660 O GLU A 45 6.395 4.899 -3.502 1.00 0.00 O ATOM 661 CB GLU A 45 9.129 6.809 -3.598 1.00 0.00 C ATOM 662 CG GLU A 45 10.095 7.848 -3.048 1.00 0.00 C ATOM 663 CD GLU A 45 10.883 7.347 -1.856 1.00 0.00 C ATOM 664 OE1 GLU A 45 10.957 6.115 -1.655 1.00 0.00 O ATOM 665 OE2 GLU A 45 11.419 8.184 -1.107 1.00 0.00 O ATOM 0 H GLU A 45 8.744 7.843 -1.374 1.00 0.00 H new ATOM 0 HA GLU A 45 7.041 7.330 -3.479 1.00 0.00 H new ATOM 0 HB2 GLU A 45 9.592 5.825 -3.523 1.00 0.00 H new ATOM 0 HB3 GLU A 45 8.969 7.005 -4.658 1.00 0.00 H new ATOM 0 HG2 GLU A 45 10.787 8.146 -3.835 1.00 0.00 H new ATOM 0 HG3 GLU A 45 9.537 8.739 -2.760 1.00 0.00 H new ATOM 672 N GLN A 46 7.923 4.579 -1.885 1.00 0.00 N ATOM 673 CA GLN A 46 7.596 3.175 -1.713 1.00 0.00 C ATOM 674 C GLN A 46 6.185 3.012 -1.156 1.00 0.00 C ATOM 675 O GLN A 46 5.423 2.171 -1.628 1.00 0.00 O ATOM 676 CB GLN A 46 8.614 2.492 -0.796 1.00 0.00 C ATOM 677 CG GLN A 46 10.018 3.080 -0.878 1.00 0.00 C ATOM 678 CD GLN A 46 11.066 2.052 -1.255 1.00 0.00 C ATOM 679 OE1 GLN A 46 11.733 1.479 -0.394 1.00 0.00 O ATOM 680 NE2 GLN A 46 11.223 1.818 -2.548 1.00 0.00 N ATOM 0 H GLN A 46 8.656 4.922 -1.264 1.00 0.00 H new ATOM 0 HA GLN A 46 7.636 2.696 -2.691 1.00 0.00 H new ATOM 0 HB2 GLN A 46 8.263 2.560 0.234 1.00 0.00 H new ATOM 0 HB3 GLN A 46 8.660 1.432 -1.048 1.00 0.00 H new ATOM 0 HG2 GLN A 46 10.027 3.886 -1.611 1.00 0.00 H new ATOM 0 HG3 GLN A 46 10.279 3.521 0.084 1.00 0.00 H new ATOM 0 HE21 GLN A 46 10.649 2.315 -3.230 1.00 0.00 H new ATOM 0 HE22 GLN A 46 11.918 1.141 -2.863 1.00 0.00 H new ATOM 689 N THR A 47 5.837 3.828 -0.166 1.00 0.00 N ATOM 690 CA THR A 47 4.513 3.779 0.445 1.00 0.00 C ATOM 691 C THR A 47 3.407 4.015 -0.582 1.00 0.00 C ATOM 692 O THR A 47 2.453 3.239 -0.673 1.00 0.00 O ATOM 693 CB THR A 47 4.383 4.830 1.565 1.00 0.00 C ATOM 694 OG1 THR A 47 5.676 5.141 2.095 1.00 0.00 O ATOM 695 CG2 THR A 47 3.483 4.327 2.683 1.00 0.00 C ATOM 0 H THR A 47 6.456 4.534 0.232 1.00 0.00 H new ATOM 0 HA THR A 47 4.399 2.779 0.864 1.00 0.00 H new ATOM 0 HB THR A 47 3.936 5.728 1.138 1.00 0.00 H new ATOM 0 HG1 THR A 47 5.586 5.811 2.805 1.00 0.00 H new ATOM 0 HG21 THR A 47 3.408 5.088 3.460 1.00 0.00 H new ATOM 0 HG22 THR A 47 2.490 4.117 2.284 1.00 0.00 H new ATOM 0 HG23 THR A 47 3.904 3.415 3.107 1.00 0.00 H new ATOM 703 N GLN A 48 3.552 5.079 -1.363 1.00 0.00 N ATOM 704 CA GLN A 48 2.541 5.454 -2.343 1.00 0.00 C ATOM 705 C GLN A 48 2.366 4.361 -3.391 1.00 0.00 C ATOM 706 O GLN A 48 1.243 3.951 -3.696 1.00 0.00 O ATOM 707 CB GLN A 48 2.923 6.771 -3.017 1.00 0.00 C ATOM 708 CG GLN A 48 1.802 7.373 -3.844 1.00 0.00 C ATOM 709 CD GLN A 48 2.203 7.604 -5.287 1.00 0.00 C ATOM 710 OE1 GLN A 48 2.802 6.740 -5.927 1.00 0.00 O ATOM 711 NE2 GLN A 48 1.877 8.773 -5.812 1.00 0.00 N ATOM 0 H GLN A 48 4.362 5.698 -1.336 1.00 0.00 H new ATOM 0 HA GLN A 48 1.593 5.583 -1.821 1.00 0.00 H new ATOM 0 HB2 GLN A 48 3.226 7.487 -2.253 1.00 0.00 H new ATOM 0 HB3 GLN A 48 3.788 6.605 -3.658 1.00 0.00 H new ATOM 0 HG2 GLN A 48 0.936 6.711 -3.813 1.00 0.00 H new ATOM 0 HG3 GLN A 48 1.496 8.320 -3.400 1.00 0.00 H new ATOM 0 HE21 GLN A 48 1.380 9.464 -5.250 1.00 0.00 H new ATOM 0 HE22 GLN A 48 2.122 8.984 -6.779 1.00 0.00 H new ATOM 720 N LYS A 49 3.487 3.886 -3.921 1.00 0.00 N ATOM 721 CA LYS A 49 3.477 2.846 -4.941 1.00 0.00 C ATOM 722 C LYS A 49 2.882 1.555 -4.394 1.00 0.00 C ATOM 723 O LYS A 49 2.135 0.862 -5.086 1.00 0.00 O ATOM 724 CB LYS A 49 4.895 2.590 -5.453 1.00 0.00 C ATOM 725 CG LYS A 49 5.109 3.047 -6.884 1.00 0.00 C ATOM 726 CD LYS A 49 4.805 1.934 -7.871 1.00 0.00 C ATOM 727 CE LYS A 49 6.059 1.480 -8.602 1.00 0.00 C ATOM 728 NZ LYS A 49 6.855 0.514 -7.798 1.00 0.00 N ATOM 0 H LYS A 49 4.419 4.207 -3.659 1.00 0.00 H new ATOM 0 HA LYS A 49 2.856 3.190 -5.768 1.00 0.00 H new ATOM 0 HB2 LYS A 49 5.606 3.103 -4.805 1.00 0.00 H new ATOM 0 HB3 LYS A 49 5.112 1.524 -5.383 1.00 0.00 H new ATOM 0 HG2 LYS A 49 4.471 3.905 -7.093 1.00 0.00 H new ATOM 0 HG3 LYS A 49 6.140 3.378 -7.012 1.00 0.00 H new ATOM 0 HD2 LYS A 49 4.364 1.088 -7.343 1.00 0.00 H new ATOM 0 HD3 LYS A 49 4.066 2.279 -8.594 1.00 0.00 H new ATOM 0 HE2 LYS A 49 5.779 1.019 -9.549 1.00 0.00 H new ATOM 0 HE3 LYS A 49 6.674 2.348 -8.839 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 7.700 0.231 -8.333 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 7.144 0.961 -6.905 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 6.277 -0.326 -7.593 1.00 0.00 H new ATOM 742 N TRP A 50 3.203 1.248 -3.144 1.00 0.00 N ATOM 743 CA TRP A 50 2.736 0.026 -2.513 1.00 0.00 C ATOM 744 C TRP A 50 1.220 0.051 -2.322 1.00 0.00 C ATOM 745 O TRP A 50 0.523 -0.868 -2.749 1.00 0.00 O ATOM 746 CB TRP A 50 3.436 -0.188 -1.167 1.00 0.00 C ATOM 747 CG TRP A 50 3.084 -1.490 -0.521 1.00 0.00 C ATOM 748 CD1 TRP A 50 3.746 -2.675 -0.643 1.00 0.00 C ATOM 749 CD2 TRP A 50 1.972 -1.743 0.344 1.00 0.00 C ATOM 750 NE1 TRP A 50 3.115 -3.646 0.093 1.00 0.00 N ATOM 751 CE2 TRP A 50 2.022 -3.097 0.703 1.00 0.00 C ATOM 752 CE3 TRP A 50 0.939 -0.952 0.847 1.00 0.00 C ATOM 753 CZ2 TRP A 50 1.078 -3.680 1.538 1.00 0.00 C ATOM 754 CZ3 TRP A 50 0.004 -1.528 1.676 1.00 0.00 C ATOM 755 CH2 TRP A 50 0.076 -2.883 2.012 1.00 0.00 C ATOM 0 H TRP A 50 3.788 1.833 -2.547 1.00 0.00 H new ATOM 0 HA TRP A 50 2.984 -0.806 -3.172 1.00 0.00 H new ATOM 0 HB2 TRP A 50 4.515 -0.143 -1.315 1.00 0.00 H new ATOM 0 HB3 TRP A 50 3.172 0.628 -0.494 1.00 0.00 H new ATOM 0 HD1 TRP A 50 4.638 -2.828 -1.233 1.00 0.00 H new ATOM 0 HE1 TRP A 50 3.413 -4.618 0.172 1.00 0.00 H new ATOM 0 HE3 TRP A 50 0.874 0.095 0.590 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 1.134 -4.726 1.803 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 -0.798 -0.924 2.073 1.00 0.00 H new ATOM 0 HH2 TRP A 50 -0.676 -3.308 2.660 1.00 0.00 H new ATOM 766 N PHE A 51 0.711 1.105 -1.679 1.00 0.00 N ATOM 767 CA PHE A 51 -0.723 1.212 -1.396 1.00 0.00 C ATOM 768 C PHE A 51 -1.530 1.148 -2.691 1.00 0.00 C ATOM 769 O PHE A 51 -2.598 0.538 -2.741 1.00 0.00 O ATOM 770 CB PHE A 51 -1.041 2.509 -0.638 1.00 0.00 C ATOM 771 CG PHE A 51 -0.890 2.401 0.860 1.00 0.00 C ATOM 772 CD1 PHE A 51 0.366 2.334 1.437 1.00 0.00 C ATOM 773 CD2 PHE A 51 -2.004 2.375 1.696 1.00 0.00 C ATOM 774 CE1 PHE A 51 0.516 2.236 2.807 1.00 0.00 C ATOM 775 CE2 PHE A 51 -1.858 2.279 3.066 1.00 0.00 C ATOM 776 CZ PHE A 51 -0.597 2.212 3.622 1.00 0.00 C ATOM 0 H PHE A 51 1.267 1.893 -1.346 1.00 0.00 H new ATOM 0 HA PHE A 51 -1.004 0.369 -0.764 1.00 0.00 H new ATOM 0 HB2 PHE A 51 -0.385 3.300 -1.002 1.00 0.00 H new ATOM 0 HB3 PHE A 51 -2.063 2.811 -0.868 1.00 0.00 H new ATOM 0 HD1 PHE A 51 1.243 2.359 0.807 1.00 0.00 H new ATOM 0 HD2 PHE A 51 -2.994 2.431 1.268 1.00 0.00 H new ATOM 0 HE1 PHE A 51 1.504 2.178 3.240 1.00 0.00 H new ATOM 0 HE2 PHE A 51 -2.731 2.256 3.702 1.00 0.00 H new ATOM 0 HZ PHE A 51 -0.481 2.141 4.693 1.00 0.00 H new ATOM 786 N LYS A 52 -0.992 1.758 -3.742 1.00 0.00 N ATOM 787 CA LYS A 52 -1.631 1.748 -5.051 1.00 0.00 C ATOM 788 C LYS A 52 -1.630 0.338 -5.642 1.00 0.00 C ATOM 789 O LYS A 52 -2.629 -0.115 -6.204 1.00 0.00 O ATOM 790 CB LYS A 52 -0.908 2.710 -5.995 1.00 0.00 C ATOM 791 CG LYS A 52 -1.788 3.835 -6.507 1.00 0.00 C ATOM 792 CD LYS A 52 -0.959 5.032 -6.943 1.00 0.00 C ATOM 793 CE LYS A 52 -1.778 5.991 -7.792 1.00 0.00 C ATOM 794 NZ LYS A 52 -0.926 6.850 -8.656 1.00 0.00 N ATOM 0 H LYS A 52 -0.109 2.268 -3.711 1.00 0.00 H new ATOM 0 HA LYS A 52 -2.665 2.073 -4.932 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -0.050 3.138 -5.477 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -0.519 2.149 -6.845 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -2.385 3.479 -7.346 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -2.485 4.138 -5.726 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -0.580 5.554 -6.064 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -0.093 4.690 -7.510 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -2.467 5.422 -8.416 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -2.384 6.622 -7.141 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -1.529 7.486 -9.215 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -0.286 7.414 -8.061 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -0.366 6.252 -9.297 1.00 0.00 H new ATOM 808 N GLN A 53 -0.507 -0.357 -5.490 1.00 0.00 N ATOM 809 CA GLN A 53 -0.352 -1.701 -6.039 1.00 0.00 C ATOM 810 C GLN A 53 -1.311 -2.683 -5.362 1.00 0.00 C ATOM 811 O GLN A 53 -1.851 -3.578 -6.012 1.00 0.00 O ATOM 812 CB GLN A 53 1.111 -2.163 -5.914 1.00 0.00 C ATOM 813 CG GLN A 53 1.350 -3.290 -4.918 1.00 0.00 C ATOM 814 CD GLN A 53 2.821 -3.531 -4.654 1.00 0.00 C ATOM 815 OE1 GLN A 53 3.630 -2.601 -4.656 1.00 0.00 O ATOM 816 NE2 GLN A 53 3.177 -4.784 -4.424 1.00 0.00 N ATOM 0 H GLN A 53 0.312 -0.011 -4.990 1.00 0.00 H new ATOM 0 HA GLN A 53 -0.608 -1.676 -7.098 1.00 0.00 H new ATOM 0 HB2 GLN A 53 1.459 -2.486 -6.895 1.00 0.00 H new ATOM 0 HB3 GLN A 53 1.722 -1.308 -5.625 1.00 0.00 H new ATOM 0 HG2 GLN A 53 0.850 -3.052 -3.979 1.00 0.00 H new ATOM 0 HG3 GLN A 53 0.898 -4.207 -5.297 1.00 0.00 H new ATOM 0 HE21 GLN A 53 2.474 -5.523 -4.432 1.00 0.00 H new ATOM 0 HE22 GLN A 53 4.154 -5.011 -4.239 1.00 0.00 H new ATOM 825 N ARG A 54 -1.538 -2.497 -4.064 1.00 0.00 N ATOM 826 CA ARG A 54 -2.449 -3.366 -3.320 1.00 0.00 C ATOM 827 C ARG A 54 -3.886 -3.118 -3.746 1.00 0.00 C ATOM 828 O ARG A 54 -4.686 -4.041 -3.819 1.00 0.00 O ATOM 829 CB ARG A 54 -2.327 -3.154 -1.810 1.00 0.00 C ATOM 830 CG ARG A 54 -0.901 -3.089 -1.306 1.00 0.00 C ATOM 831 CD ARG A 54 -0.135 -4.368 -1.591 1.00 0.00 C ATOM 832 NE ARG A 54 -0.485 -5.438 -0.664 1.00 0.00 N ATOM 833 CZ ARG A 54 -0.780 -6.676 -1.044 1.00 0.00 C ATOM 834 NH1 ARG A 54 -0.775 -6.997 -2.332 1.00 0.00 N ATOM 835 NH2 ARG A 54 -1.082 -7.590 -0.134 1.00 0.00 N ATOM 0 H ARG A 54 -1.108 -1.758 -3.508 1.00 0.00 H new ATOM 0 HA ARG A 54 -2.170 -4.395 -3.547 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -2.838 -2.229 -1.542 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -2.845 -3.965 -1.298 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -0.389 -2.249 -1.775 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -0.905 -2.901 -0.232 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -0.340 -4.692 -2.611 1.00 0.00 H new ATOM 0 HD3 ARG A 54 0.935 -4.170 -1.528 1.00 0.00 H new ATOM 0 HE ARG A 54 -0.504 -5.223 0.333 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -0.544 -6.292 -3.032 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -1.002 -7.948 -2.621 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -1.088 -7.342 0.855 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -1.309 -8.542 -0.423 1.00 0.00 H new ATOM 849 N LEU A 55 -4.204 -1.862 -4.026 1.00 0.00 N ATOM 850 CA LEU A 55 -5.538 -1.489 -4.471 1.00 0.00 C ATOM 851 C LEU A 55 -5.842 -2.129 -5.823 1.00 0.00 C ATOM 852 O LEU A 55 -6.963 -2.567 -6.079 1.00 0.00 O ATOM 853 CB LEU A 55 -5.652 0.035 -4.534 1.00 0.00 C ATOM 854 CG LEU A 55 -6.394 0.601 -5.743 1.00 0.00 C ATOM 855 CD1 LEU A 55 -7.862 0.817 -5.416 1.00 0.00 C ATOM 856 CD2 LEU A 55 -5.745 1.898 -6.179 1.00 0.00 C ATOM 0 H LEU A 55 -3.552 -1.081 -3.952 1.00 0.00 H new ATOM 0 HA LEU A 55 -6.276 -1.857 -3.758 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -6.154 0.380 -3.630 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -4.647 0.456 -4.520 1.00 0.00 H new ATOM 0 HG LEU A 55 -6.335 -0.115 -6.563 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -8.374 1.221 -6.290 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -8.316 -0.134 -5.136 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -7.951 1.519 -4.587 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -6.277 2.299 -7.042 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -5.785 2.618 -5.361 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -4.705 1.712 -6.448 1.00 0.00 H new ATOM 868 N ALA A 56 -4.829 -2.199 -6.677 1.00 0.00 N ATOM 869 CA ALA A 56 -4.963 -2.867 -7.964 1.00 0.00 C ATOM 870 C ALA A 56 -5.175 -4.365 -7.765 1.00 0.00 C ATOM 871 O ALA A 56 -6.032 -4.974 -8.409 1.00 0.00 O ATOM 872 CB ALA A 56 -3.735 -2.609 -8.824 1.00 0.00 C ATOM 0 H ALA A 56 -3.906 -1.801 -6.501 1.00 0.00 H new ATOM 0 HA ALA A 56 -5.834 -2.462 -8.478 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -3.850 -3.115 -9.783 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -3.625 -1.537 -8.990 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -2.849 -2.990 -8.317 1.00 0.00 H new ATOM 878 N GLU A 57 -4.398 -4.944 -6.856 1.00 0.00 N ATOM 879 CA GLU A 57 -4.499 -6.364 -6.538 1.00 0.00 C ATOM 880 C GLU A 57 -5.856 -6.690 -5.918 1.00 0.00 C ATOM 881 O GLU A 57 -6.453 -7.722 -6.223 1.00 0.00 O ATOM 882 CB GLU A 57 -3.381 -6.767 -5.575 1.00 0.00 C ATOM 883 CG GLU A 57 -2.339 -7.684 -6.195 1.00 0.00 C ATOM 884 CD GLU A 57 -0.993 -7.584 -5.506 1.00 0.00 C ATOM 885 OE1 GLU A 57 -0.238 -6.634 -5.804 1.00 0.00 O ATOM 886 OE2 GLU A 57 -0.679 -8.454 -4.666 1.00 0.00 O ATOM 0 H GLU A 57 -3.685 -4.447 -6.322 1.00 0.00 H new ATOM 0 HA GLU A 57 -4.399 -6.927 -7.466 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -2.888 -5.867 -5.209 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -3.821 -7.264 -4.710 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -2.692 -8.714 -6.147 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -2.223 -7.435 -7.250 1.00 0.00 H new