USER MOD reduce.3.24.130724 H: found=0, std=0, add=351, rem=0, adj=9 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 Set 1.1: A 43 THR OG1 : rot -129:sc= 0.468 USER MOD Set 1.2: A 46 GLN : amide:sc= -0.257 K(o=0.21,f=-3.1!) USER MOD Set 2.1: A 19 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 23 LYS NZ :NH3+ -149:sc= -0.173 (180deg=-0.801) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0.0854 USER MOD Single : A 13 GLN : amide:sc= 0.107 K(o=0.11,f=-0.55) USER MOD Single : A 20 ASN : amide:sc= 0.154 K(o=0.15,f=-0.39) USER MOD Single : A 22 ASN : amide:sc= 0.583 K(o=0.58,f=0) USER MOD Single : A 31 THR OG1 : rot 180:sc= 0.193 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 CYS SG : rot 64:sc= 1.4 USER MOD Single : A 47 THR OG1 : rot 78:sc= 1.19 USER MOD Single : A 48 GLN : amide:sc= -0.0768 K(o=-0.077,f=-1.7!) USER MOD Single : A 49 LYS NZ :NH3+ 155:sc= 1.25 (180deg=0.396!) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN : amide:sc= -2.12! C(o=-2.1!,f=-5.4!) USER MOD ----------------------------------------------------------------- ATOM 104 N PRO A 9 10.737 -1.639 -0.215 1.00 0.00 N ATOM 105 CA PRO A 9 10.620 -1.879 1.225 1.00 0.00 C ATOM 106 C PRO A 9 10.915 -3.329 1.603 1.00 0.00 C ATOM 107 O PRO A 9 10.706 -4.249 0.808 1.00 0.00 O ATOM 108 CB PRO A 9 9.162 -1.527 1.526 1.00 0.00 C ATOM 109 CG PRO A 9 8.445 -1.752 0.241 1.00 0.00 C ATOM 110 CD PRO A 9 9.425 -1.401 -0.847 1.00 0.00 C ATOM 0 HA PRO A 9 11.339 -1.291 1.795 1.00 0.00 H new ATOM 0 HB2 PRO A 9 8.759 -2.156 2.320 1.00 0.00 H new ATOM 0 HB3 PRO A 9 9.065 -0.493 1.858 1.00 0.00 H new ATOM 0 HG2 PRO A 9 8.118 -2.788 0.153 1.00 0.00 H new ATOM 0 HG3 PRO A 9 7.552 -1.130 0.178 1.00 0.00 H new ATOM 0 HD2 PRO A 9 9.285 -2.024 -1.730 1.00 0.00 H new ATOM 0 HD3 PRO A 9 9.315 -0.365 -1.168 1.00 0.00 H new ATOM 118 N THR A 10 11.408 -3.525 2.819 1.00 0.00 N ATOM 119 CA THR A 10 11.731 -4.853 3.309 1.00 0.00 C ATOM 120 C THR A 10 10.476 -5.575 3.785 1.00 0.00 C ATOM 121 O THR A 10 9.403 -4.972 3.872 1.00 0.00 O ATOM 122 CB THR A 10 12.741 -4.770 4.467 1.00 0.00 C ATOM 123 OG1 THR A 10 12.562 -3.537 5.179 1.00 0.00 O ATOM 124 CG2 THR A 10 14.164 -4.853 3.946 1.00 0.00 C ATOM 0 H THR A 10 11.593 -2.775 3.485 1.00 0.00 H new ATOM 0 HA THR A 10 12.172 -5.414 2.485 1.00 0.00 H new ATOM 0 HB THR A 10 12.566 -5.611 5.138 1.00 0.00 H new ATOM 0 HG1 THR A 10 13.206 -3.489 5.916 1.00 0.00 H new ATOM 0 HG21 THR A 10 14.861 -4.792 4.781 1.00 0.00 H new ATOM 0 HG22 THR A 10 14.305 -5.799 3.423 1.00 0.00 H new ATOM 0 HG23 THR A 10 14.349 -4.027 3.259 1.00 0.00 H new ATOM 132 N GLU A 11 10.623 -6.852 4.109 1.00 0.00 N ATOM 133 CA GLU A 11 9.504 -7.671 4.564 1.00 0.00 C ATOM 134 C GLU A 11 8.821 -7.053 5.781 1.00 0.00 C ATOM 135 O GLU A 11 7.596 -7.001 5.851 1.00 0.00 O ATOM 136 CB GLU A 11 9.984 -9.082 4.908 1.00 0.00 C ATOM 137 CG GLU A 11 10.954 -9.667 3.895 1.00 0.00 C ATOM 138 CD GLU A 11 10.356 -9.793 2.505 1.00 0.00 C ATOM 139 OE1 GLU A 11 9.119 -9.700 2.368 1.00 0.00 O ATOM 140 OE2 GLU A 11 11.127 -9.982 1.542 1.00 0.00 O ATOM 0 H GLU A 11 11.513 -7.348 4.065 1.00 0.00 H new ATOM 0 HA GLU A 11 8.780 -7.721 3.751 1.00 0.00 H new ATOM 0 HB2 GLU A 11 10.464 -9.063 5.887 1.00 0.00 H new ATOM 0 HB3 GLU A 11 9.119 -9.740 4.989 1.00 0.00 H new ATOM 0 HG2 GLU A 11 11.843 -9.038 3.846 1.00 0.00 H new ATOM 0 HG3 GLU A 11 11.277 -10.651 4.236 1.00 0.00 H new ATOM 147 N ASP A 12 9.625 -6.568 6.725 1.00 0.00 N ATOM 148 CA ASP A 12 9.106 -5.960 7.952 1.00 0.00 C ATOM 149 C ASP A 12 8.171 -4.798 7.630 1.00 0.00 C ATOM 150 O ASP A 12 7.193 -4.555 8.337 1.00 0.00 O ATOM 151 CB ASP A 12 10.249 -5.448 8.835 1.00 0.00 C ATOM 152 CG ASP A 12 11.211 -6.536 9.271 1.00 0.00 C ATOM 153 OD1 ASP A 12 10.768 -7.680 9.509 1.00 0.00 O ATOM 154 OD2 ASP A 12 12.422 -6.247 9.385 1.00 0.00 O ATOM 0 H ASP A 12 10.643 -6.584 6.665 1.00 0.00 H new ATOM 0 HA ASP A 12 8.553 -6.732 8.488 1.00 0.00 H new ATOM 0 HB2 ASP A 12 10.802 -4.682 8.292 1.00 0.00 H new ATOM 0 HB3 ASP A 12 9.828 -4.970 9.720 1.00 0.00 H new ATOM 159 N GLN A 13 8.482 -4.088 6.555 1.00 0.00 N ATOM 160 CA GLN A 13 7.706 -2.926 6.154 1.00 0.00 C ATOM 161 C GLN A 13 6.372 -3.345 5.566 1.00 0.00 C ATOM 162 O GLN A 13 5.357 -2.681 5.771 1.00 0.00 O ATOM 163 CB GLN A 13 8.485 -2.085 5.148 1.00 0.00 C ATOM 164 CG GLN A 13 9.681 -1.383 5.761 1.00 0.00 C ATOM 165 CD GLN A 13 9.331 -0.647 7.041 1.00 0.00 C ATOM 166 OE1 GLN A 13 10.018 -0.779 8.053 1.00 0.00 O ATOM 167 NE2 GLN A 13 8.258 0.131 7.006 1.00 0.00 N ATOM 0 H GLN A 13 9.270 -4.299 5.943 1.00 0.00 H new ATOM 0 HA GLN A 13 7.516 -2.323 7.042 1.00 0.00 H new ATOM 0 HB2 GLN A 13 8.825 -2.725 4.334 1.00 0.00 H new ATOM 0 HB3 GLN A 13 7.819 -1.341 4.712 1.00 0.00 H new ATOM 0 HG2 GLN A 13 10.461 -2.116 5.969 1.00 0.00 H new ATOM 0 HG3 GLN A 13 10.092 -0.676 5.040 1.00 0.00 H new ATOM 0 HE21 GLN A 13 7.715 0.213 6.146 1.00 0.00 H new ATOM 0 HE22 GLN A 13 7.975 0.648 7.839 1.00 0.00 H new ATOM 176 N VAL A 14 6.381 -4.456 4.844 1.00 0.00 N ATOM 177 CA VAL A 14 5.172 -4.999 4.243 1.00 0.00 C ATOM 178 C VAL A 14 4.152 -5.353 5.322 1.00 0.00 C ATOM 179 O VAL A 14 2.944 -5.235 5.117 1.00 0.00 O ATOM 180 CB VAL A 14 5.494 -6.249 3.396 1.00 0.00 C ATOM 181 CG1 VAL A 14 4.235 -6.833 2.770 1.00 0.00 C ATOM 182 CG2 VAL A 14 6.519 -5.913 2.323 1.00 0.00 C ATOM 0 H VAL A 14 7.221 -5.004 4.659 1.00 0.00 H new ATOM 0 HA VAL A 14 4.748 -4.236 3.591 1.00 0.00 H new ATOM 0 HB VAL A 14 5.916 -7.004 4.059 1.00 0.00 H new ATOM 0 HG11 VAL A 14 4.496 -7.712 2.180 1.00 0.00 H new ATOM 0 HG12 VAL A 14 3.536 -7.118 3.556 1.00 0.00 H new ATOM 0 HG13 VAL A 14 3.770 -6.088 2.125 1.00 0.00 H new ATOM 0 HG21 VAL A 14 6.735 -6.805 1.735 1.00 0.00 H new ATOM 0 HG22 VAL A 14 6.121 -5.135 1.671 1.00 0.00 H new ATOM 0 HG23 VAL A 14 7.436 -5.558 2.794 1.00 0.00 H new ATOM 192 N GLU A 15 4.654 -5.750 6.484 1.00 0.00 N ATOM 193 CA GLU A 15 3.798 -6.110 7.607 1.00 0.00 C ATOM 194 C GLU A 15 3.034 -4.891 8.110 1.00 0.00 C ATOM 195 O GLU A 15 1.827 -4.955 8.361 1.00 0.00 O ATOM 196 CB GLU A 15 4.635 -6.699 8.739 1.00 0.00 C ATOM 197 CG GLU A 15 5.744 -7.615 8.255 1.00 0.00 C ATOM 198 CD GLU A 15 6.343 -8.452 9.361 1.00 0.00 C ATOM 199 OE1 GLU A 15 6.062 -8.175 10.546 1.00 0.00 O ATOM 200 OE2 GLU A 15 7.092 -9.399 9.050 1.00 0.00 O ATOM 0 H GLU A 15 5.653 -5.831 6.674 1.00 0.00 H new ATOM 0 HA GLU A 15 3.081 -6.857 7.267 1.00 0.00 H new ATOM 0 HB2 GLU A 15 5.072 -5.886 9.318 1.00 0.00 H new ATOM 0 HB3 GLU A 15 3.982 -7.255 9.412 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.352 -8.274 7.480 1.00 0.00 H new ATOM 0 HG3 GLU A 15 6.529 -7.015 7.795 1.00 0.00 H new ATOM 207 N ILE A 16 3.745 -3.778 8.240 1.00 0.00 N ATOM 208 CA ILE A 16 3.153 -2.530 8.700 1.00 0.00 C ATOM 209 C ILE A 16 2.285 -1.926 7.601 1.00 0.00 C ATOM 210 O ILE A 16 1.252 -1.310 7.865 1.00 0.00 O ATOM 211 CB ILE A 16 4.248 -1.520 9.117 1.00 0.00 C ATOM 212 CG1 ILE A 16 5.194 -2.158 10.136 1.00 0.00 C ATOM 213 CG2 ILE A 16 3.639 -0.247 9.686 1.00 0.00 C ATOM 214 CD1 ILE A 16 6.607 -1.622 10.067 1.00 0.00 C ATOM 0 H ILE A 16 4.741 -3.715 8.031 1.00 0.00 H new ATOM 0 HA ILE A 16 2.534 -2.748 9.570 1.00 0.00 H new ATOM 0 HB ILE A 16 4.814 -1.250 8.226 1.00 0.00 H new ATOM 0 HG12 ILE A 16 4.800 -1.993 11.139 1.00 0.00 H new ATOM 0 HG13 ILE A 16 5.215 -3.236 9.975 1.00 0.00 H new ATOM 0 HG21 ILE A 16 4.435 0.442 9.969 1.00 0.00 H new ATOM 0 HG22 ILE A 16 3.005 0.221 8.933 1.00 0.00 H new ATOM 0 HG23 ILE A 16 3.040 -0.491 10.564 1.00 0.00 H new ATOM 0 HD11 ILE A 16 7.222 -2.119 10.817 1.00 0.00 H new ATOM 0 HD12 ILE A 16 7.020 -1.811 9.076 1.00 0.00 H new ATOM 0 HD13 ILE A 16 6.599 -0.549 10.258 1.00 0.00 H new ATOM 226 N LEU A 17 2.712 -2.127 6.365 1.00 0.00 N ATOM 227 CA LEU A 17 2.003 -1.609 5.204 1.00 0.00 C ATOM 228 C LEU A 17 0.669 -2.320 5.001 1.00 0.00 C ATOM 229 O LEU A 17 -0.343 -1.679 4.734 1.00 0.00 O ATOM 230 CB LEU A 17 2.873 -1.761 3.958 1.00 0.00 C ATOM 231 CG LEU A 17 3.153 -0.473 3.181 1.00 0.00 C ATOM 232 CD1 LEU A 17 2.925 0.756 4.044 1.00 0.00 C ATOM 233 CD2 LEU A 17 4.574 -0.481 2.648 1.00 0.00 C ATOM 0 H LEU A 17 3.557 -2.652 6.138 1.00 0.00 H new ATOM 0 HA LEU A 17 1.794 -0.553 5.377 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.826 -2.199 4.255 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.391 -2.471 3.286 1.00 0.00 H new ATOM 0 HG LEU A 17 2.456 -0.429 2.344 1.00 0.00 H new ATOM 0 HD11 LEU A 17 3.133 1.653 3.461 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.889 0.775 4.383 1.00 0.00 H new ATOM 0 HD13 LEU A 17 3.589 0.722 4.908 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.761 0.441 2.097 1.00 0.00 H new ATOM 0 HD22 LEU A 17 5.274 -0.555 3.480 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.709 -1.335 1.984 1.00 0.00 H new ATOM 245 N GLU A 18 0.674 -3.642 5.124 1.00 0.00 N ATOM 246 CA GLU A 18 -0.544 -4.434 4.966 1.00 0.00 C ATOM 247 C GLU A 18 -1.581 -4.053 6.012 1.00 0.00 C ATOM 248 O GLU A 18 -2.774 -3.964 5.715 1.00 0.00 O ATOM 249 CB GLU A 18 -0.224 -5.920 5.068 1.00 0.00 C ATOM 250 CG GLU A 18 -0.047 -6.587 3.717 1.00 0.00 C ATOM 251 CD GLU A 18 -1.251 -7.402 3.303 1.00 0.00 C ATOM 252 OE1 GLU A 18 -1.693 -8.259 4.097 1.00 0.00 O ATOM 253 OE2 GLU A 18 -1.748 -7.198 2.179 1.00 0.00 O ATOM 0 H GLU A 18 1.508 -4.191 5.333 1.00 0.00 H new ATOM 0 HA GLU A 18 -0.958 -4.225 3.980 1.00 0.00 H new ATOM 0 HB2 GLU A 18 0.687 -6.050 5.652 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -1.025 -6.421 5.611 1.00 0.00 H new ATOM 0 HG2 GLU A 18 0.146 -5.824 2.963 1.00 0.00 H new ATOM 0 HG3 GLU A 18 0.830 -7.233 3.748 1.00 0.00 H new ATOM 260 N TYR A 19 -1.118 -3.827 7.235 1.00 0.00 N ATOM 261 CA TYR A 19 -1.995 -3.377 8.304 1.00 0.00 C ATOM 262 C TYR A 19 -2.578 -2.015 7.950 1.00 0.00 C ATOM 263 O TYR A 19 -3.776 -1.777 8.103 1.00 0.00 O ATOM 264 CB TYR A 19 -1.230 -3.292 9.631 1.00 0.00 C ATOM 265 CG TYR A 19 -2.046 -2.712 10.769 1.00 0.00 C ATOM 266 CD1 TYR A 19 -2.998 -3.481 11.427 1.00 0.00 C ATOM 267 CD2 TYR A 19 -1.865 -1.396 11.182 1.00 0.00 C ATOM 268 CE1 TYR A 19 -3.745 -2.955 12.464 1.00 0.00 C ATOM 269 CE2 TYR A 19 -2.609 -0.865 12.216 1.00 0.00 C ATOM 270 CZ TYR A 19 -3.547 -1.648 12.854 1.00 0.00 C ATOM 271 OH TYR A 19 -4.289 -1.122 13.885 1.00 0.00 O ATOM 0 H TYR A 19 -0.143 -3.948 7.509 1.00 0.00 H new ATOM 0 HA TYR A 19 -2.805 -4.098 8.419 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -0.892 -4.290 9.910 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -0.338 -2.682 9.488 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -3.157 -4.505 11.123 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.130 -0.780 10.685 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -4.481 -3.565 12.967 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -2.457 0.159 12.524 1.00 0.00 H new ATOM 0 HH TYR A 19 -4.026 -0.190 14.035 1.00 0.00 H new ATOM 281 N ASN A 20 -1.713 -1.131 7.460 1.00 0.00 N ATOM 282 CA ASN A 20 -2.119 0.210 7.063 1.00 0.00 C ATOM 283 C ASN A 20 -3.133 0.150 5.932 1.00 0.00 C ATOM 284 O ASN A 20 -4.170 0.797 5.990 1.00 0.00 O ATOM 285 CB ASN A 20 -0.905 1.032 6.626 1.00 0.00 C ATOM 286 CG ASN A 20 -0.437 1.983 7.706 1.00 0.00 C ATOM 287 OD1 ASN A 20 -1.086 2.985 7.991 1.00 0.00 O ATOM 288 ND2 ASN A 20 0.693 1.670 8.321 1.00 0.00 N ATOM 0 H ASN A 20 -0.720 -1.323 7.329 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.581 0.692 7.925 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -0.090 0.359 6.359 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -1.156 1.599 5.730 1.00 0.00 H new ATOM 0 HD21 ASN A 20 1.054 2.271 9.062 1.00 0.00 H new ATOM 0 HD22 ASN A 20 1.203 0.828 8.054 1.00 0.00 H new ATOM 295 N PHE A 21 -2.833 -0.658 4.921 1.00 0.00 N ATOM 296 CA PHE A 21 -3.703 -0.823 3.758 1.00 0.00 C ATOM 297 C PHE A 21 -5.116 -1.215 4.181 1.00 0.00 C ATOM 298 O PHE A 21 -6.103 -0.690 3.664 1.00 0.00 O ATOM 299 CB PHE A 21 -3.122 -1.898 2.832 1.00 0.00 C ATOM 300 CG PHE A 21 -3.830 -2.031 1.515 1.00 0.00 C ATOM 301 CD1 PHE A 21 -3.456 -1.252 0.435 1.00 0.00 C ATOM 302 CD2 PHE A 21 -4.861 -2.945 1.353 1.00 0.00 C ATOM 303 CE1 PHE A 21 -4.092 -1.380 -0.783 1.00 0.00 C ATOM 304 CE2 PHE A 21 -5.502 -3.076 0.137 1.00 0.00 C ATOM 305 CZ PHE A 21 -5.119 -2.292 -0.932 1.00 0.00 C ATOM 0 H PHE A 21 -1.981 -1.217 4.883 1.00 0.00 H new ATOM 0 HA PHE A 21 -3.757 0.129 3.230 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -2.073 -1.671 2.645 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -3.153 -2.859 3.346 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -2.656 -0.535 0.546 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -5.165 -3.560 2.187 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -3.787 -0.768 -1.619 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -6.303 -3.792 0.023 1.00 0.00 H new ATOM 0 HZ PHE A 21 -5.621 -2.391 -1.883 1.00 0.00 H new ATOM 315 N ASN A 22 -5.197 -2.120 5.143 1.00 0.00 N ATOM 316 CA ASN A 22 -6.474 -2.647 5.600 1.00 0.00 C ATOM 317 C ASN A 22 -7.137 -1.712 6.611 1.00 0.00 C ATOM 318 O ASN A 22 -8.289 -1.919 6.994 1.00 0.00 O ATOM 319 CB ASN A 22 -6.268 -4.027 6.232 1.00 0.00 C ATOM 320 CG ASN A 22 -6.271 -5.150 5.209 1.00 0.00 C ATOM 321 OD1 ASN A 22 -7.330 -5.606 4.769 1.00 0.00 O ATOM 322 ND2 ASN A 22 -5.086 -5.613 4.827 1.00 0.00 N ATOM 0 H ASN A 22 -4.387 -2.508 5.626 1.00 0.00 H new ATOM 0 HA ASN A 22 -7.132 -2.730 4.735 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -5.321 -4.036 6.772 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -7.055 -4.207 6.965 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -5.030 -6.371 4.147 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -4.232 -5.210 5.213 1.00 0.00 H new ATOM 329 N LYS A 23 -6.422 -0.674 7.035 1.00 0.00 N ATOM 330 CA LYS A 23 -6.918 0.202 8.088 1.00 0.00 C ATOM 331 C LYS A 23 -7.168 1.632 7.596 1.00 0.00 C ATOM 332 O LYS A 23 -8.035 2.323 8.134 1.00 0.00 O ATOM 333 CB LYS A 23 -5.958 0.180 9.289 1.00 0.00 C ATOM 334 CG LYS A 23 -4.913 1.285 9.296 1.00 0.00 C ATOM 335 CD LYS A 23 -5.194 2.297 10.389 1.00 0.00 C ATOM 336 CE LYS A 23 -4.957 1.711 11.772 1.00 0.00 C ATOM 337 NZ LYS A 23 -6.231 1.451 12.493 1.00 0.00 N ATOM 0 H LYS A 23 -5.504 -0.421 6.668 1.00 0.00 H new ATOM 0 HA LYS A 23 -7.887 -0.182 8.406 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -6.544 0.249 10.205 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -5.447 -0.783 9.309 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -3.923 0.852 9.443 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -4.902 1.785 8.328 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -4.556 3.170 10.249 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -6.226 2.640 10.311 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -4.396 0.781 11.680 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -4.343 2.397 12.356 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -6.081 1.566 13.516 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -6.956 2.124 12.171 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -6.549 0.480 12.297 1.00 0.00 H new ATOM 351 N VAL A 24 -6.435 2.077 6.576 1.00 0.00 N ATOM 352 CA VAL A 24 -6.591 3.446 6.087 1.00 0.00 C ATOM 353 C VAL A 24 -7.959 3.653 5.421 1.00 0.00 C ATOM 354 O VAL A 24 -8.858 4.254 6.013 1.00 0.00 O ATOM 355 CB VAL A 24 -5.450 3.881 5.120 1.00 0.00 C ATOM 356 CG1 VAL A 24 -4.178 4.182 5.895 1.00 0.00 C ATOM 357 CG2 VAL A 24 -5.166 2.844 4.036 1.00 0.00 C ATOM 0 H VAL A 24 -5.739 1.521 6.080 1.00 0.00 H new ATOM 0 HA VAL A 24 -6.528 4.085 6.968 1.00 0.00 H new ATOM 0 HB VAL A 24 -5.796 4.785 4.619 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -3.393 4.484 5.202 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -4.366 4.988 6.604 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -3.862 3.290 6.435 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -4.362 3.201 3.392 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -4.868 1.904 4.501 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -6.065 2.685 3.440 1.00 0.00 H new ATOM 447 N PRO A 30 -3.342 11.403 0.248 1.00 0.00 N ATOM 448 CA PRO A 30 -2.244 12.371 0.326 1.00 0.00 C ATOM 449 C PRO A 30 -1.822 12.658 1.765 1.00 0.00 C ATOM 450 O PRO A 30 -0.675 12.415 2.151 1.00 0.00 O ATOM 451 CB PRO A 30 -2.837 13.633 -0.331 1.00 0.00 C ATOM 452 CG PRO A 30 -4.190 13.231 -0.839 1.00 0.00 C ATOM 453 CD PRO A 30 -4.611 12.072 0.010 1.00 0.00 C ATOM 0 HA PRO A 30 -1.340 12.006 -0.162 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -2.916 14.448 0.388 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -2.203 13.985 -1.144 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -4.900 14.054 -0.758 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -4.146 12.950 -1.891 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -5.084 12.395 0.938 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -5.324 11.427 -0.503 1.00 0.00 H new ATOM 461 N THR A 31 -2.762 13.158 2.557 1.00 0.00 N ATOM 462 CA THR A 31 -2.518 13.446 3.962 1.00 0.00 C ATOM 463 C THR A 31 -2.116 12.181 4.703 1.00 0.00 C ATOM 464 O THR A 31 -1.177 12.172 5.500 1.00 0.00 O ATOM 465 CB THR A 31 -3.786 14.021 4.612 1.00 0.00 C ATOM 466 OG1 THR A 31 -4.811 14.158 3.615 1.00 0.00 O ATOM 467 CG2 THR A 31 -3.511 15.369 5.261 1.00 0.00 C ATOM 0 H THR A 31 -3.709 13.374 2.245 1.00 0.00 H new ATOM 0 HA THR A 31 -1.709 14.174 4.023 1.00 0.00 H new ATOM 0 HB THR A 31 -4.116 13.335 5.392 1.00 0.00 H new ATOM 0 HG1 THR A 31 -5.622 14.523 4.027 1.00 0.00 H new ATOM 0 HG21 THR A 31 -4.428 15.749 5.712 1.00 0.00 H new ATOM 0 HG22 THR A 31 -2.749 15.253 6.031 1.00 0.00 H new ATOM 0 HG23 THR A 31 -3.160 16.072 4.505 1.00 0.00 H new ATOM 475 N THR A 32 -2.833 11.110 4.403 1.00 0.00 N ATOM 476 CA THR A 32 -2.616 9.828 5.033 1.00 0.00 C ATOM 477 C THR A 32 -1.222 9.278 4.734 1.00 0.00 C ATOM 478 O THR A 32 -0.523 8.851 5.647 1.00 0.00 O ATOM 479 CB THR A 32 -3.692 8.835 4.566 1.00 0.00 C ATOM 480 OG1 THR A 32 -4.990 9.451 4.666 1.00 0.00 O ATOM 481 CG2 THR A 32 -3.660 7.560 5.389 1.00 0.00 C ATOM 0 H THR A 32 -3.584 11.111 3.712 1.00 0.00 H new ATOM 0 HA THR A 32 -2.687 9.965 6.112 1.00 0.00 H new ATOM 0 HB THR A 32 -3.488 8.570 3.529 1.00 0.00 H new ATOM 0 HG1 THR A 32 -5.676 8.819 4.367 1.00 0.00 H new ATOM 0 HG21 THR A 32 -4.433 6.878 5.034 1.00 0.00 H new ATOM 0 HG22 THR A 32 -2.684 7.086 5.288 1.00 0.00 H new ATOM 0 HG23 THR A 32 -3.840 7.799 6.437 1.00 0.00 H new ATOM 489 N LEU A 33 -0.806 9.331 3.466 1.00 0.00 N ATOM 490 CA LEU A 33 0.464 8.736 3.042 1.00 0.00 C ATOM 491 C LEU A 33 1.636 9.272 3.854 1.00 0.00 C ATOM 492 O LEU A 33 2.388 8.504 4.445 1.00 0.00 O ATOM 493 CB LEU A 33 0.716 8.993 1.554 1.00 0.00 C ATOM 494 CG LEU A 33 1.063 7.753 0.733 1.00 0.00 C ATOM 495 CD1 LEU A 33 -0.159 6.866 0.561 1.00 0.00 C ATOM 496 CD2 LEU A 33 1.619 8.158 -0.621 1.00 0.00 C ATOM 0 H LEU A 33 -1.330 9.780 2.715 1.00 0.00 H new ATOM 0 HA LEU A 33 0.386 7.663 3.215 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -0.173 9.457 1.126 1.00 0.00 H new ATOM 0 HB3 LEU A 33 1.529 9.713 1.458 1.00 0.00 H new ATOM 0 HG LEU A 33 1.825 7.186 1.268 1.00 0.00 H new ATOM 0 HD11 LEU A 33 0.109 5.988 -0.027 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -0.521 6.551 1.540 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -0.943 7.422 0.046 1.00 0.00 H new ATOM 0 HD21 LEU A 33 1.862 7.265 -1.196 1.00 0.00 H new ATOM 0 HD22 LEU A 33 0.875 8.745 -1.159 1.00 0.00 H new ATOM 0 HD23 LEU A 33 2.520 8.756 -0.481 1.00 0.00 H new ATOM 508 N CYS A 34 1.769 10.590 3.892 1.00 0.00 N ATOM 509 CA CYS A 34 2.880 11.230 4.589 1.00 0.00 C ATOM 510 C CYS A 34 2.908 10.847 6.069 1.00 0.00 C ATOM 511 O CYS A 34 3.962 10.512 6.614 1.00 0.00 O ATOM 512 CB CYS A 34 2.779 12.749 4.444 1.00 0.00 C ATOM 513 SG CYS A 34 2.142 13.296 2.840 1.00 0.00 S ATOM 0 H CYS A 34 1.121 11.240 3.448 1.00 0.00 H new ATOM 0 HA CYS A 34 3.808 10.881 4.135 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.132 13.136 5.231 1.00 0.00 H new ATOM 0 HB3 CYS A 34 3.766 13.185 4.599 1.00 0.00 H new ATOM 0 HG CYS A 34 0.918 12.882 2.695 1.00 0.00 H new ATOM 519 N LEU A 35 1.744 10.877 6.707 1.00 0.00 N ATOM 520 CA LEU A 35 1.651 10.625 8.138 1.00 0.00 C ATOM 521 C LEU A 35 1.938 9.164 8.474 1.00 0.00 C ATOM 522 O LEU A 35 2.724 8.869 9.379 1.00 0.00 O ATOM 523 CB LEU A 35 0.265 11.013 8.654 1.00 0.00 C ATOM 524 CG LEU A 35 0.151 12.440 9.190 1.00 0.00 C ATOM 525 CD1 LEU A 35 -1.293 12.758 9.545 1.00 0.00 C ATOM 526 CD2 LEU A 35 1.053 12.632 10.400 1.00 0.00 C ATOM 0 H LEU A 35 0.851 11.074 6.255 1.00 0.00 H new ATOM 0 HA LEU A 35 2.407 11.238 8.629 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -0.456 10.886 7.846 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -0.018 10.320 9.446 1.00 0.00 H new ATOM 0 HG LEU A 35 0.476 13.128 8.410 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -1.358 13.777 9.925 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -1.916 12.662 8.656 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -1.641 12.063 10.309 1.00 0.00 H new ATOM 0 HD21 LEU A 35 0.957 13.654 10.767 1.00 0.00 H new ATOM 0 HD22 LEU A 35 0.761 11.936 11.186 1.00 0.00 H new ATOM 0 HD23 LEU A 35 2.088 12.444 10.116 1.00 0.00 H new ATOM 538 N ILE A 36 1.314 8.252 7.740 1.00 0.00 N ATOM 539 CA ILE A 36 1.453 6.831 8.023 1.00 0.00 C ATOM 540 C ILE A 36 2.834 6.320 7.622 1.00 0.00 C ATOM 541 O ILE A 36 3.368 5.410 8.256 1.00 0.00 O ATOM 542 CB ILE A 36 0.359 5.991 7.322 1.00 0.00 C ATOM 543 CG1 ILE A 36 0.550 5.995 5.801 1.00 0.00 C ATOM 544 CG2 ILE A 36 -1.025 6.515 7.690 1.00 0.00 C ATOM 545 CD1 ILE A 36 -0.441 5.125 5.060 1.00 0.00 C ATOM 0 H ILE A 36 0.710 8.470 6.948 1.00 0.00 H new ATOM 0 HA ILE A 36 1.332 6.714 9.100 1.00 0.00 H new ATOM 0 HB ILE A 36 0.447 4.961 7.667 1.00 0.00 H new ATOM 0 HG12 ILE A 36 0.465 7.019 5.436 1.00 0.00 H new ATOM 0 HG13 ILE A 36 1.560 5.657 5.570 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -1.786 5.915 7.190 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -1.163 6.451 8.769 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -1.117 7.554 7.374 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -0.243 5.179 3.989 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -0.341 4.093 5.396 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -1.454 5.476 5.260 1.00 0.00 H new ATOM 557 N ALA A 37 3.418 6.920 6.587 1.00 0.00 N ATOM 558 CA ALA A 37 4.742 6.527 6.119 1.00 0.00 C ATOM 559 C ALA A 37 5.783 6.752 7.202 1.00 0.00 C ATOM 560 O ALA A 37 6.626 5.892 7.454 1.00 0.00 O ATOM 561 CB ALA A 37 5.119 7.297 4.865 1.00 0.00 C ATOM 0 H ALA A 37 2.993 7.681 6.057 1.00 0.00 H new ATOM 0 HA ALA A 37 4.713 5.464 5.879 1.00 0.00 H new ATOM 0 HB1 ALA A 37 6.110 6.988 4.533 1.00 0.00 H new ATOM 0 HB2 ALA A 37 4.392 7.091 4.079 1.00 0.00 H new ATOM 0 HB3 ALA A 37 5.125 8.365 5.082 1.00 0.00 H new ATOM 567 N ALA A 38 5.705 7.905 7.854 1.00 0.00 N ATOM 568 CA ALA A 38 6.642 8.246 8.913 1.00 0.00 C ATOM 569 C ALA A 38 6.536 7.259 10.073 1.00 0.00 C ATOM 570 O ALA A 38 7.546 6.835 10.640 1.00 0.00 O ATOM 571 CB ALA A 38 6.394 9.665 9.394 1.00 0.00 C ATOM 0 H ALA A 38 5.001 8.619 7.667 1.00 0.00 H new ATOM 0 HA ALA A 38 7.653 8.184 8.511 1.00 0.00 H new ATOM 0 HB1 ALA A 38 7.101 9.909 10.187 1.00 0.00 H new ATOM 0 HB2 ALA A 38 6.526 10.359 8.564 1.00 0.00 H new ATOM 0 HB3 ALA A 38 5.377 9.747 9.777 1.00 0.00 H new ATOM 577 N GLU A 39 5.309 6.875 10.405 1.00 0.00 N ATOM 578 CA GLU A 39 5.071 5.946 11.500 1.00 0.00 C ATOM 579 C GLU A 39 5.445 4.522 11.098 1.00 0.00 C ATOM 580 O GLU A 39 5.824 3.712 11.940 1.00 0.00 O ATOM 581 CB GLU A 39 3.607 6.009 11.941 1.00 0.00 C ATOM 582 CG GLU A 39 3.431 6.252 13.432 1.00 0.00 C ATOM 583 CD GLU A 39 4.264 7.411 13.939 1.00 0.00 C ATOM 584 OE1 GLU A 39 3.903 8.576 13.664 1.00 0.00 O ATOM 585 OE2 GLU A 39 5.286 7.164 14.619 1.00 0.00 O ATOM 0 H GLU A 39 4.464 7.193 9.931 1.00 0.00 H new ATOM 0 HA GLU A 39 5.703 6.238 12.339 1.00 0.00 H new ATOM 0 HB2 GLU A 39 3.104 6.804 11.390 1.00 0.00 H new ATOM 0 HB3 GLU A 39 3.115 5.074 11.673 1.00 0.00 H new ATOM 0 HG2 GLU A 39 2.379 6.447 13.642 1.00 0.00 H new ATOM 0 HG3 GLU A 39 3.703 5.348 13.978 1.00 0.00 H new ATOM 592 N ALA A 40 5.342 4.218 9.810 1.00 0.00 N ATOM 593 CA ALA A 40 5.720 2.904 9.309 1.00 0.00 C ATOM 594 C ALA A 40 7.234 2.784 9.189 1.00 0.00 C ATOM 595 O ALA A 40 7.781 1.683 9.198 1.00 0.00 O ATOM 596 CB ALA A 40 5.060 2.632 7.963 1.00 0.00 C ATOM 0 H ALA A 40 5.001 4.862 9.096 1.00 0.00 H new ATOM 0 HA ALA A 40 5.372 2.158 10.024 1.00 0.00 H new ATOM 0 HB1 ALA A 40 5.355 1.645 7.606 1.00 0.00 H new ATOM 0 HB2 ALA A 40 3.976 2.668 8.075 1.00 0.00 H new ATOM 0 HB3 ALA A 40 5.376 3.388 7.244 1.00 0.00 H new ATOM 602 N GLY A 41 7.904 3.924 9.086 1.00 0.00 N ATOM 603 CA GLY A 41 9.347 3.929 8.945 1.00 0.00 C ATOM 604 C GLY A 41 9.775 4.007 7.494 1.00 0.00 C ATOM 605 O GLY A 41 10.819 3.476 7.115 1.00 0.00 O ATOM 0 H GLY A 41 7.472 4.848 9.098 1.00 0.00 H new ATOM 0 HA2 GLY A 41 9.762 4.776 9.491 1.00 0.00 H new ATOM 0 HA3 GLY A 41 9.759 3.026 9.396 1.00 0.00 H new ATOM 609 N LEU A 42 8.960 4.666 6.683 1.00 0.00 N ATOM 610 CA LEU A 42 9.227 4.813 5.260 1.00 0.00 C ATOM 611 C LEU A 42 8.941 6.246 4.820 1.00 0.00 C ATOM 612 O LEU A 42 8.797 7.142 5.656 1.00 0.00 O ATOM 613 CB LEU A 42 8.359 3.835 4.458 1.00 0.00 C ATOM 614 CG LEU A 42 8.770 2.364 4.546 1.00 0.00 C ATOM 615 CD1 LEU A 42 7.775 1.491 3.799 1.00 0.00 C ATOM 616 CD2 LEU A 42 10.174 2.160 3.993 1.00 0.00 C ATOM 0 H LEU A 42 8.097 5.113 6.992 1.00 0.00 H new ATOM 0 HA LEU A 42 10.277 4.588 5.073 1.00 0.00 H new ATOM 0 HB2 LEU A 42 7.328 3.927 4.800 1.00 0.00 H new ATOM 0 HB3 LEU A 42 8.376 4.137 3.411 1.00 0.00 H new ATOM 0 HG LEU A 42 8.771 2.072 5.596 1.00 0.00 H new ATOM 0 HD11 LEU A 42 8.081 0.447 3.871 1.00 0.00 H new ATOM 0 HD12 LEU A 42 6.785 1.610 4.239 1.00 0.00 H new ATOM 0 HD13 LEU A 42 7.745 1.789 2.751 1.00 0.00 H new ATOM 0 HD21 LEU A 42 10.444 1.107 4.066 1.00 0.00 H new ATOM 0 HD22 LEU A 42 10.202 2.470 2.948 1.00 0.00 H new ATOM 0 HD23 LEU A 42 10.882 2.757 4.568 1.00 0.00 H new ATOM 628 N THR A 43 8.883 6.462 3.515 1.00 0.00 N ATOM 629 CA THR A 43 8.493 7.751 2.970 1.00 0.00 C ATOM 630 C THR A 43 7.291 7.588 2.041 1.00 0.00 C ATOM 631 O THR A 43 6.869 6.461 1.760 1.00 0.00 O ATOM 632 CB THR A 43 9.654 8.409 2.202 1.00 0.00 C ATOM 633 OG1 THR A 43 10.566 7.411 1.721 1.00 0.00 O ATOM 634 CG2 THR A 43 10.403 9.397 3.085 1.00 0.00 C ATOM 0 H THR A 43 9.102 5.757 2.811 1.00 0.00 H new ATOM 0 HA THR A 43 8.224 8.398 3.805 1.00 0.00 H new ATOM 0 HB THR A 43 9.229 8.948 1.356 1.00 0.00 H new ATOM 0 HG1 THR A 43 11.480 7.649 1.983 1.00 0.00 H new ATOM 0 HG21 THR A 43 11.218 9.847 2.518 1.00 0.00 H new ATOM 0 HG22 THR A 43 9.719 10.177 3.419 1.00 0.00 H new ATOM 0 HG23 THR A 43 10.809 8.875 3.951 1.00 0.00 H new ATOM 642 N GLU A 44 6.742 8.702 1.566 1.00 0.00 N ATOM 643 CA GLU A 44 5.573 8.674 0.687 1.00 0.00 C ATOM 644 C GLU A 44 5.846 7.832 -0.552 1.00 0.00 C ATOM 645 O GLU A 44 5.037 6.986 -0.929 1.00 0.00 O ATOM 646 CB GLU A 44 5.191 10.088 0.256 1.00 0.00 C ATOM 647 CG GLU A 44 5.176 11.092 1.392 1.00 0.00 C ATOM 648 CD GLU A 44 6.335 12.058 1.311 1.00 0.00 C ATOM 649 OE1 GLU A 44 7.461 11.673 1.686 1.00 0.00 O ATOM 650 OE2 GLU A 44 6.130 13.198 0.859 1.00 0.00 O ATOM 0 H GLU A 44 7.088 9.639 1.775 1.00 0.00 H new ATOM 0 HA GLU A 44 4.750 8.230 1.247 1.00 0.00 H new ATOM 0 HB2 GLU A 44 5.892 10.427 -0.507 1.00 0.00 H new ATOM 0 HB3 GLU A 44 4.204 10.063 -0.207 1.00 0.00 H new ATOM 0 HG2 GLU A 44 4.239 11.648 1.372 1.00 0.00 H new ATOM 0 HG3 GLU A 44 5.212 10.562 2.344 1.00 0.00 H new ATOM 657 N GLU A 45 7.000 8.074 -1.163 1.00 0.00 N ATOM 658 CA GLU A 45 7.425 7.371 -2.373 1.00 0.00 C ATOM 659 C GLU A 45 7.284 5.852 -2.232 1.00 0.00 C ATOM 660 O GLU A 45 6.708 5.187 -3.094 1.00 0.00 O ATOM 661 CB GLU A 45 8.880 7.725 -2.682 1.00 0.00 C ATOM 662 CG GLU A 45 9.157 7.967 -4.153 1.00 0.00 C ATOM 663 CD GLU A 45 9.860 6.798 -4.807 1.00 0.00 C ATOM 664 OE1 GLU A 45 10.899 6.348 -4.277 1.00 0.00 O ATOM 665 OE2 GLU A 45 9.375 6.323 -5.858 1.00 0.00 O ATOM 0 H GLU A 45 7.672 8.767 -0.833 1.00 0.00 H new ATOM 0 HA GLU A 45 6.777 7.689 -3.190 1.00 0.00 H new ATOM 0 HB2 GLU A 45 9.153 8.618 -2.120 1.00 0.00 H new ATOM 0 HB3 GLU A 45 9.522 6.918 -2.330 1.00 0.00 H new ATOM 0 HG2 GLU A 45 8.217 8.158 -4.670 1.00 0.00 H new ATOM 0 HG3 GLU A 45 9.769 8.863 -4.262 1.00 0.00 H new ATOM 672 N GLN A 46 7.800 5.314 -1.133 1.00 0.00 N ATOM 673 CA GLN A 46 7.789 3.871 -0.904 1.00 0.00 C ATOM 674 C GLN A 46 6.380 3.379 -0.580 1.00 0.00 C ATOM 675 O GLN A 46 5.969 2.306 -1.022 1.00 0.00 O ATOM 676 CB GLN A 46 8.756 3.503 0.229 1.00 0.00 C ATOM 677 CG GLN A 46 9.837 4.547 0.467 1.00 0.00 C ATOM 678 CD GLN A 46 11.119 3.964 1.031 1.00 0.00 C ATOM 679 OE1 GLN A 46 11.413 2.780 0.865 1.00 0.00 O ATOM 680 NE2 GLN A 46 11.889 4.800 1.709 1.00 0.00 N ATOM 0 H GLN A 46 8.232 5.855 -0.384 1.00 0.00 H new ATOM 0 HA GLN A 46 8.118 3.380 -1.820 1.00 0.00 H new ATOM 0 HB2 GLN A 46 8.189 3.363 1.149 1.00 0.00 H new ATOM 0 HB3 GLN A 46 9.229 2.548 -0.003 1.00 0.00 H new ATOM 0 HG2 GLN A 46 10.058 5.052 -0.473 1.00 0.00 H new ATOM 0 HG3 GLN A 46 9.457 5.304 1.153 1.00 0.00 H new ATOM 0 HE21 GLN A 46 11.608 5.774 1.823 1.00 0.00 H new ATOM 0 HE22 GLN A 46 12.764 4.470 2.118 1.00 0.00 H new ATOM 689 N THR A 47 5.638 4.173 0.179 1.00 0.00 N ATOM 690 CA THR A 47 4.280 3.812 0.559 1.00 0.00 C ATOM 691 C THR A 47 3.353 3.819 -0.658 1.00 0.00 C ATOM 692 O THR A 47 2.523 2.926 -0.822 1.00 0.00 O ATOM 693 CB THR A 47 3.736 4.769 1.635 1.00 0.00 C ATOM 694 OG1 THR A 47 4.746 4.999 2.624 1.00 0.00 O ATOM 695 CG2 THR A 47 2.493 4.195 2.299 1.00 0.00 C ATOM 0 H THR A 47 5.954 5.072 0.544 1.00 0.00 H new ATOM 0 HA THR A 47 4.310 2.804 0.971 1.00 0.00 H new ATOM 0 HB THR A 47 3.465 5.709 1.155 1.00 0.00 H new ATOM 0 HG1 THR A 47 5.399 5.644 2.281 1.00 0.00 H new ATOM 0 HG21 THR A 47 2.130 4.891 3.055 1.00 0.00 H new ATOM 0 HG22 THR A 47 1.719 4.038 1.548 1.00 0.00 H new ATOM 0 HG23 THR A 47 2.739 3.244 2.771 1.00 0.00 H new ATOM 703 N GLN A 48 3.517 4.822 -1.514 1.00 0.00 N ATOM 704 CA GLN A 48 2.726 4.936 -2.733 1.00 0.00 C ATOM 705 C GLN A 48 2.987 3.745 -3.646 1.00 0.00 C ATOM 706 O GLN A 48 2.051 3.125 -4.154 1.00 0.00 O ATOM 707 CB GLN A 48 3.061 6.247 -3.460 1.00 0.00 C ATOM 708 CG GLN A 48 2.521 6.327 -4.882 1.00 0.00 C ATOM 709 CD GLN A 48 1.083 6.803 -4.939 1.00 0.00 C ATOM 710 OE1 GLN A 48 0.616 7.519 -4.053 1.00 0.00 O ATOM 711 NE2 GLN A 48 0.375 6.413 -5.988 1.00 0.00 N ATOM 0 H GLN A 48 4.196 5.572 -1.384 1.00 0.00 H new ATOM 0 HA GLN A 48 1.669 4.944 -2.465 1.00 0.00 H new ATOM 0 HB2 GLN A 48 2.661 7.081 -2.884 1.00 0.00 H new ATOM 0 HB3 GLN A 48 4.144 6.368 -3.487 1.00 0.00 H new ATOM 0 HG2 GLN A 48 3.146 7.003 -5.465 1.00 0.00 H new ATOM 0 HG3 GLN A 48 2.592 5.344 -5.349 1.00 0.00 H new ATOM 0 HE21 GLN A 48 0.802 5.819 -6.699 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -0.597 6.706 -6.085 1.00 0.00 H new ATOM 720 N LYS A 49 4.265 3.420 -3.824 1.00 0.00 N ATOM 721 CA LYS A 49 4.678 2.327 -4.697 1.00 0.00 C ATOM 722 C LYS A 49 4.097 0.992 -4.237 1.00 0.00 C ATOM 723 O LYS A 49 3.783 0.123 -5.052 1.00 0.00 O ATOM 724 CB LYS A 49 6.200 2.234 -4.733 1.00 0.00 C ATOM 725 CG LYS A 49 6.766 2.050 -6.130 1.00 0.00 C ATOM 726 CD LYS A 49 7.845 3.077 -6.425 1.00 0.00 C ATOM 727 CE LYS A 49 9.070 2.868 -5.545 1.00 0.00 C ATOM 728 NZ LYS A 49 10.190 3.772 -5.922 1.00 0.00 N ATOM 0 H LYS A 49 5.039 3.905 -3.369 1.00 0.00 H new ATOM 0 HA LYS A 49 4.297 2.539 -5.696 1.00 0.00 H new ATOM 0 HB2 LYS A 49 6.621 3.139 -4.296 1.00 0.00 H new ATOM 0 HB3 LYS A 49 6.519 1.400 -4.108 1.00 0.00 H new ATOM 0 HG2 LYS A 49 7.179 1.046 -6.229 1.00 0.00 H new ATOM 0 HG3 LYS A 49 5.965 2.139 -6.864 1.00 0.00 H new ATOM 0 HD2 LYS A 49 8.134 3.012 -7.474 1.00 0.00 H new ATOM 0 HD3 LYS A 49 7.448 4.080 -6.266 1.00 0.00 H new ATOM 0 HE2 LYS A 49 8.801 3.040 -4.503 1.00 0.00 H new ATOM 0 HE3 LYS A 49 9.399 1.832 -5.622 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 10.810 3.918 -5.100 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 10.737 3.343 -6.696 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 9.807 4.687 -6.234 1.00 0.00 H new ATOM 742 N TRP A 50 3.969 0.825 -2.931 1.00 0.00 N ATOM 743 CA TRP A 50 3.447 -0.411 -2.374 1.00 0.00 C ATOM 744 C TRP A 50 1.917 -0.421 -2.401 1.00 0.00 C ATOM 745 O TRP A 50 1.310 -1.386 -2.868 1.00 0.00 O ATOM 746 CB TRP A 50 3.966 -0.608 -0.948 1.00 0.00 C ATOM 747 CG TRP A 50 3.638 -1.950 -0.372 1.00 0.00 C ATOM 748 CD1 TRP A 50 4.422 -3.065 -0.375 1.00 0.00 C ATOM 749 CD2 TRP A 50 2.430 -2.310 0.295 1.00 0.00 C ATOM 750 NE1 TRP A 50 3.769 -4.099 0.255 1.00 0.00 N ATOM 751 CE2 TRP A 50 2.542 -3.657 0.675 1.00 0.00 C ATOM 752 CE3 TRP A 50 1.268 -1.614 0.608 1.00 0.00 C ATOM 753 CZ2 TRP A 50 1.524 -4.322 1.351 1.00 0.00 C ATOM 754 CZ3 TRP A 50 0.260 -2.268 1.275 1.00 0.00 C ATOM 755 CH2 TRP A 50 0.390 -3.611 1.644 1.00 0.00 C ATOM 0 H TRP A 50 4.219 1.530 -2.237 1.00 0.00 H new ATOM 0 HA TRP A 50 3.796 -1.240 -2.989 1.00 0.00 H new ATOM 0 HB2 TRP A 50 5.048 -0.474 -0.942 1.00 0.00 H new ATOM 0 HB3 TRP A 50 3.545 0.166 -0.307 1.00 0.00 H new ATOM 0 HD1 TRP A 50 5.410 -3.127 -0.808 1.00 0.00 H new ATOM 0 HE1 TRP A 50 4.138 -5.041 0.388 1.00 0.00 H new ATOM 0 HE3 TRP A 50 1.159 -0.576 0.331 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 1.624 -5.359 1.634 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 -0.648 -1.736 1.518 1.00 0.00 H new ATOM 0 HH2 TRP A 50 -0.419 -4.097 2.170 1.00 0.00 H new ATOM 766 N PHE A 51 1.298 0.655 -1.914 1.00 0.00 N ATOM 767 CA PHE A 51 -0.162 0.738 -1.837 1.00 0.00 C ATOM 768 C PHE A 51 -0.798 0.521 -3.210 1.00 0.00 C ATOM 769 O PHE A 51 -1.814 -0.165 -3.332 1.00 0.00 O ATOM 770 CB PHE A 51 -0.601 2.103 -1.277 1.00 0.00 C ATOM 771 CG PHE A 51 -0.842 2.138 0.217 1.00 0.00 C ATOM 772 CD1 PHE A 51 -0.845 0.979 0.982 1.00 0.00 C ATOM 773 CD2 PHE A 51 -1.065 3.348 0.862 1.00 0.00 C ATOM 774 CE1 PHE A 51 -1.066 1.027 2.344 1.00 0.00 C ATOM 775 CE2 PHE A 51 -1.287 3.396 2.224 1.00 0.00 C ATOM 776 CZ PHE A 51 -1.283 2.234 2.966 1.00 0.00 C ATOM 0 H PHE A 51 1.784 1.482 -1.567 1.00 0.00 H new ATOM 0 HA PHE A 51 -0.501 -0.050 -1.165 1.00 0.00 H new ATOM 0 HB2 PHE A 51 0.162 2.841 -1.523 1.00 0.00 H new ATOM 0 HB3 PHE A 51 -1.516 2.409 -1.784 1.00 0.00 H new ATOM 0 HD1 PHE A 51 -0.672 0.026 0.504 1.00 0.00 H new ATOM 0 HD2 PHE A 51 -1.065 4.264 0.290 1.00 0.00 H new ATOM 0 HE1 PHE A 51 -1.068 0.115 2.922 1.00 0.00 H new ATOM 0 HE2 PHE A 51 -1.464 4.345 2.709 1.00 0.00 H new ATOM 0 HZ PHE A 51 -1.450 2.272 4.032 1.00 0.00 H new ATOM 786 N LYS A 52 -0.180 1.090 -4.242 1.00 0.00 N ATOM 787 CA LYS A 52 -0.719 1.018 -5.595 1.00 0.00 C ATOM 788 C LYS A 52 -0.711 -0.412 -6.140 1.00 0.00 C ATOM 789 O LYS A 52 -1.586 -0.786 -6.920 1.00 0.00 O ATOM 790 CB LYS A 52 0.064 1.938 -6.536 1.00 0.00 C ATOM 791 CG LYS A 52 1.514 1.527 -6.739 1.00 0.00 C ATOM 792 CD LYS A 52 1.908 1.560 -8.202 1.00 0.00 C ATOM 793 CE LYS A 52 2.150 0.164 -8.748 1.00 0.00 C ATOM 794 NZ LYS A 52 1.261 -0.138 -9.897 1.00 0.00 N ATOM 0 H LYS A 52 0.696 1.607 -4.165 1.00 0.00 H new ATOM 0 HA LYS A 52 -1.756 1.351 -5.545 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -0.436 1.960 -7.505 1.00 0.00 H new ATOM 0 HB3 LYS A 52 0.037 2.953 -6.140 1.00 0.00 H new ATOM 0 HG2 LYS A 52 2.164 2.194 -6.172 1.00 0.00 H new ATOM 0 HG3 LYS A 52 1.666 0.522 -6.344 1.00 0.00 H new ATOM 0 HD2 LYS A 52 1.122 2.046 -8.780 1.00 0.00 H new ATOM 0 HD3 LYS A 52 2.810 2.160 -8.323 1.00 0.00 H new ATOM 0 HE2 LYS A 52 3.191 0.070 -9.059 1.00 0.00 H new ATOM 0 HE3 LYS A 52 1.986 -0.569 -7.958 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 1.455 -1.099 -10.243 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 0.268 -0.073 -9.594 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 1.436 0.546 -10.660 1.00 0.00 H new ATOM 808 N GLN A 53 0.266 -1.217 -5.733 1.00 0.00 N ATOM 809 CA GLN A 53 0.362 -2.580 -6.239 1.00 0.00 C ATOM 810 C GLN A 53 -0.728 -3.451 -5.627 1.00 0.00 C ATOM 811 O GLN A 53 -1.225 -4.377 -6.267 1.00 0.00 O ATOM 812 CB GLN A 53 1.761 -3.176 -5.998 1.00 0.00 C ATOM 813 CG GLN A 53 1.950 -3.839 -4.640 1.00 0.00 C ATOM 814 CD GLN A 53 1.820 -5.355 -4.681 1.00 0.00 C ATOM 815 OE1 GLN A 53 1.893 -6.016 -3.648 1.00 0.00 O ATOM 816 NE2 GLN A 53 1.623 -5.916 -5.865 1.00 0.00 N ATOM 0 H GLN A 53 0.991 -0.954 -5.065 1.00 0.00 H new ATOM 0 HA GLN A 53 0.210 -2.552 -7.318 1.00 0.00 H new ATOM 0 HB2 GLN A 53 1.966 -3.911 -6.777 1.00 0.00 H new ATOM 0 HB3 GLN A 53 2.501 -2.383 -6.105 1.00 0.00 H new ATOM 0 HG2 GLN A 53 2.934 -3.577 -4.250 1.00 0.00 H new ATOM 0 HG3 GLN A 53 1.214 -3.438 -3.943 1.00 0.00 H new ATOM 0 HE21 GLN A 53 1.568 -5.335 -6.702 1.00 0.00 H new ATOM 0 HE22 GLN A 53 1.527 -6.929 -5.940 1.00 0.00 H new ATOM 825 N ARG A 54 -1.114 -3.139 -4.396 1.00 0.00 N ATOM 826 CA ARG A 54 -2.176 -3.882 -3.730 1.00 0.00 C ATOM 827 C ARG A 54 -3.529 -3.456 -4.267 1.00 0.00 C ATOM 828 O ARG A 54 -4.487 -4.220 -4.230 1.00 0.00 O ATOM 829 CB ARG A 54 -2.126 -3.673 -2.220 1.00 0.00 C ATOM 830 CG ARG A 54 -0.806 -4.077 -1.607 1.00 0.00 C ATOM 831 CD ARG A 54 -0.861 -5.483 -1.022 1.00 0.00 C ATOM 832 NE ARG A 54 0.233 -6.327 -1.502 1.00 0.00 N ATOM 833 CZ ARG A 54 0.679 -7.412 -0.864 1.00 0.00 C ATOM 834 NH1 ARG A 54 0.136 -7.785 0.289 1.00 0.00 N ATOM 835 NH2 ARG A 54 1.671 -8.127 -1.383 1.00 0.00 N ATOM 0 H ARG A 54 -0.711 -2.383 -3.842 1.00 0.00 H new ATOM 0 HA ARG A 54 -2.027 -4.942 -3.934 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -2.316 -2.623 -1.999 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -2.927 -4.247 -1.754 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -0.024 -4.029 -2.364 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -0.536 -3.368 -0.824 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -0.821 -5.423 0.066 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -1.814 -5.945 -1.281 1.00 0.00 H new ATOM 0 HE ARG A 54 0.684 -6.070 -2.380 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -0.627 -7.242 0.693 1.00 0.00 H new ATOM 0 HH12 ARG A 54 0.482 -8.615 0.771 1.00 0.00 H new ATOM 0 HH21 ARG A 54 2.092 -7.847 -2.269 1.00 0.00 H new ATOM 0 HH22 ARG A 54 2.012 -8.956 -0.896 1.00 0.00 H new ATOM 849 N LEU A 55 -3.584 -2.232 -4.775 1.00 0.00 N ATOM 850 CA LEU A 55 -4.802 -1.689 -5.373 1.00 0.00 C ATOM 851 C LEU A 55 -5.315 -2.605 -6.483 1.00 0.00 C ATOM 852 O LEU A 55 -6.509 -2.894 -6.565 1.00 0.00 O ATOM 853 CB LEU A 55 -4.539 -0.288 -5.938 1.00 0.00 C ATOM 854 CG LEU A 55 -5.028 0.888 -5.081 1.00 0.00 C ATOM 855 CD1 LEU A 55 -6.182 1.600 -5.769 1.00 0.00 C ATOM 856 CD2 LEU A 55 -5.440 0.426 -3.692 1.00 0.00 C ATOM 0 H LEU A 55 -2.792 -1.589 -4.786 1.00 0.00 H new ATOM 0 HA LEU A 55 -5.562 -1.624 -4.594 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -3.466 -0.177 -6.093 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -5.012 -0.219 -6.918 1.00 0.00 H new ATOM 0 HG LEU A 55 -4.200 1.588 -4.968 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -6.518 2.431 -5.149 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -5.851 1.979 -6.736 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -7.005 0.901 -5.916 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -5.781 1.282 -3.110 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -6.248 -0.301 -3.775 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -4.587 -0.034 -3.194 1.00 0.00 H new ATOM 868 N ALA A 56 -4.399 -3.068 -7.328 1.00 0.00 N ATOM 869 CA ALA A 56 -4.747 -3.972 -8.417 1.00 0.00 C ATOM 870 C ALA A 56 -5.286 -5.294 -7.879 1.00 0.00 C ATOM 871 O ALA A 56 -6.319 -5.786 -8.332 1.00 0.00 O ATOM 872 CB ALA A 56 -3.540 -4.214 -9.312 1.00 0.00 C ATOM 0 H ALA A 56 -3.408 -2.831 -7.279 1.00 0.00 H new ATOM 0 HA ALA A 56 -5.532 -3.503 -9.009 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -3.816 -4.891 -10.120 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -3.202 -3.266 -9.732 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -2.736 -4.658 -8.726 1.00 0.00 H new ATOM 878 N GLU A 57 -4.592 -5.853 -6.892 1.00 0.00 N ATOM 879 CA GLU A 57 -4.989 -7.124 -6.293 1.00 0.00 C ATOM 880 C GLU A 57 -6.325 -6.985 -5.571 1.00 0.00 C ATOM 881 O GLU A 57 -7.175 -7.878 -5.629 1.00 0.00 O ATOM 882 CB GLU A 57 -3.916 -7.614 -5.316 1.00 0.00 C ATOM 883 CG GLU A 57 -2.496 -7.515 -5.856 1.00 0.00 C ATOM 884 CD GLU A 57 -2.342 -8.153 -7.223 1.00 0.00 C ATOM 885 OE1 GLU A 57 -3.115 -9.073 -7.547 1.00 0.00 O ATOM 886 OE2 GLU A 57 -1.448 -7.732 -7.986 1.00 0.00 O ATOM 0 H GLU A 57 -3.749 -5.444 -6.489 1.00 0.00 H new ATOM 0 HA GLU A 57 -5.099 -7.856 -7.093 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -3.985 -7.034 -4.396 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -4.123 -8.652 -5.055 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -2.207 -6.466 -5.915 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -1.812 -7.995 -5.157 1.00 0.00 H new