USER MOD reduce.3.24.130724 H: found=0, std=0, add=351, rem=0, adj=10 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 19 TYR OH : rot 180:sc= 1.03 USER MOD Set 1.2: A 23 LYS NZ :NH3+ 169:sc= 1.23 (180deg=0) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0.0937 USER MOD Single : A 13 GLN :FLIP amide:sc= -0.137 F(o=-0.91,f=-0.14) USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 ASN : amide:sc= 0.359 X(o=0.36,f=-0.035) USER MOD Single : A 31 THR OG1 : rot 82:sc= 0.209 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 CYS SG : rot 69:sc= 0.675 USER MOD Single : A 43 THR OG1 : rot 180:sc= -0.115 USER MOD Single : A 46 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 THR OG1 : rot 88:sc= 1.24 USER MOD Single : A 48 GLN :FLIP amide:sc= 0 F(o=-1.3!,f=0) 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= -0.562 K(o=-0.56,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 104 N PRO A 9 9.570 -1.653 -0.399 1.00 0.00 N ATOM 105 CA PRO A 9 9.471 -1.999 1.020 1.00 0.00 C ATOM 106 C PRO A 9 9.517 -3.507 1.241 1.00 0.00 C ATOM 107 O PRO A 9 8.789 -4.264 0.598 1.00 0.00 O ATOM 108 CB PRO A 9 8.116 -1.429 1.440 1.00 0.00 C ATOM 109 CG PRO A 9 7.326 -1.340 0.179 1.00 0.00 C ATOM 110 CD PRO A 9 8.317 -1.075 -0.920 1.00 0.00 C ATOM 0 HA PRO A 9 10.303 -1.598 1.600 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.625 -2.075 2.168 1.00 0.00 H new ATOM 0 HB3 PRO A 9 8.227 -0.450 1.906 1.00 0.00 H new ATOM 0 HG2 PRO A 9 6.780 -2.265 -0.004 1.00 0.00 H new ATOM 0 HG3 PRO A 9 6.587 -0.541 0.238 1.00 0.00 H new ATOM 0 HD2 PRO A 9 8.015 -1.547 -1.855 1.00 0.00 H new ATOM 0 HD3 PRO A 9 8.419 -0.008 -1.120 1.00 0.00 H new ATOM 118 N THR A 10 10.375 -3.934 2.153 1.00 0.00 N ATOM 119 CA THR A 10 10.596 -5.344 2.402 1.00 0.00 C ATOM 120 C THR A 10 9.566 -5.923 3.378 1.00 0.00 C ATOM 121 O THR A 10 8.688 -5.203 3.855 1.00 0.00 O ATOM 122 CB THR A 10 12.016 -5.552 2.940 1.00 0.00 C ATOM 123 OG1 THR A 10 12.517 -4.311 3.465 1.00 0.00 O ATOM 124 CG2 THR A 10 12.932 -6.032 1.831 1.00 0.00 C ATOM 0 H THR A 10 10.935 -3.314 2.738 1.00 0.00 H new ATOM 0 HA THR A 10 10.478 -5.876 1.458 1.00 0.00 H new ATOM 0 HB THR A 10 11.987 -6.303 3.729 1.00 0.00 H new ATOM 0 HG1 THR A 10 13.424 -4.445 3.811 1.00 0.00 H new ATOM 0 HG21 THR A 10 13.938 -6.176 2.226 1.00 0.00 H new ATOM 0 HG22 THR A 10 12.559 -6.976 1.435 1.00 0.00 H new ATOM 0 HG23 THR A 10 12.958 -5.289 1.034 1.00 0.00 H new ATOM 132 N GLU A 11 9.695 -7.218 3.678 1.00 0.00 N ATOM 133 CA GLU A 11 8.713 -7.952 4.488 1.00 0.00 C ATOM 134 C GLU A 11 8.430 -7.273 5.829 1.00 0.00 C ATOM 135 O GLU A 11 7.286 -7.233 6.281 1.00 0.00 O ATOM 136 CB GLU A 11 9.193 -9.383 4.740 1.00 0.00 C ATOM 137 CG GLU A 11 9.512 -10.159 3.474 1.00 0.00 C ATOM 138 CD GLU A 11 11.001 -10.247 3.215 1.00 0.00 C ATOM 139 OE1 GLU A 11 11.605 -9.213 2.861 1.00 0.00 O ATOM 140 OE2 GLU A 11 11.576 -11.344 3.374 1.00 0.00 O ATOM 0 H GLU A 11 10.481 -7.789 3.368 1.00 0.00 H new ATOM 0 HA GLU A 11 7.785 -7.962 3.917 1.00 0.00 H new ATOM 0 HB2 GLU A 11 10.083 -9.351 5.369 1.00 0.00 H new ATOM 0 HB3 GLU A 11 8.426 -9.919 5.299 1.00 0.00 H new ATOM 0 HG2 GLU A 11 9.099 -11.165 3.553 1.00 0.00 H new ATOM 0 HG3 GLU A 11 9.025 -9.680 2.624 1.00 0.00 H new ATOM 147 N ASP A 12 9.473 -6.752 6.465 1.00 0.00 N ATOM 148 CA ASP A 12 9.325 -6.084 7.759 1.00 0.00 C ATOM 149 C ASP A 12 8.400 -4.875 7.647 1.00 0.00 C ATOM 150 O ASP A 12 7.537 -4.658 8.499 1.00 0.00 O ATOM 151 CB ASP A 12 10.688 -5.648 8.299 1.00 0.00 C ATOM 152 CG ASP A 12 10.654 -5.347 9.786 1.00 0.00 C ATOM 153 OD1 ASP A 12 10.267 -6.243 10.570 1.00 0.00 O ATOM 154 OD2 ASP A 12 11.027 -4.224 10.184 1.00 0.00 O ATOM 0 H ASP A 12 10.429 -6.777 6.110 1.00 0.00 H new ATOM 0 HA ASP A 12 8.881 -6.797 8.453 1.00 0.00 H new ATOM 0 HB2 ASP A 12 11.419 -6.433 8.107 1.00 0.00 H new ATOM 0 HB3 ASP A 12 11.022 -4.762 7.760 1.00 0.00 H new ATOM 159 N GLN A 13 8.581 -4.100 6.585 1.00 0.00 N ATOM 160 CA GLN A 13 7.745 -2.933 6.339 1.00 0.00 C ATOM 161 C GLN A 13 6.360 -3.364 5.879 1.00 0.00 C ATOM 162 O GLN A 13 5.358 -2.739 6.224 1.00 0.00 O ATOM 163 CB GLN A 13 8.382 -2.019 5.293 1.00 0.00 C ATOM 164 CG GLN A 13 9.618 -1.289 5.791 1.00 0.00 C ATOM 165 CD GLN A 13 9.323 -0.325 6.927 1.00 0.00 C ATOM 166 OE1 GLN A 13 8.110 0.209 6.963 1.00 0.00 O flip ATOM 167 NE2 GLN A 13 10.185 -0.051 7.761 1.00 0.00 N flip ATOM 0 H GLN A 13 9.300 -4.259 5.880 1.00 0.00 H new ATOM 0 HA GLN A 13 7.653 -2.378 7.273 1.00 0.00 H new ATOM 0 HB2 GLN A 13 8.649 -2.613 4.419 1.00 0.00 H new ATOM 0 HB3 GLN A 13 7.645 -1.286 4.967 1.00 0.00 H new ATOM 0 HG2 GLN A 13 10.355 -2.020 6.125 1.00 0.00 H new ATOM 0 HG3 GLN A 13 10.066 -0.740 4.963 1.00 0.00 H new ATOM 0 HE21 GLN A 13 11.108 -0.482 7.701 1.00 0.00 H new ATOM 0 HE22 GLN A 13 9.977 0.607 8.512 1.00 0.00 H new ATOM 176 N VAL A 14 6.322 -4.439 5.101 1.00 0.00 N ATOM 177 CA VAL A 14 5.074 -4.991 4.587 1.00 0.00 C ATOM 178 C VAL A 14 4.143 -5.390 5.733 1.00 0.00 C ATOM 179 O VAL A 14 2.926 -5.289 5.617 1.00 0.00 O ATOM 180 CB VAL A 14 5.350 -6.209 3.666 1.00 0.00 C ATOM 181 CG1 VAL A 14 4.113 -7.080 3.490 1.00 0.00 C ATOM 182 CG2 VAL A 14 5.862 -5.743 2.312 1.00 0.00 C ATOM 0 H VAL A 14 7.154 -4.952 4.809 1.00 0.00 H new ATOM 0 HA VAL A 14 4.581 -4.218 3.998 1.00 0.00 H new ATOM 0 HB VAL A 14 6.115 -6.817 4.149 1.00 0.00 H new ATOM 0 HG11 VAL A 14 4.350 -7.921 2.838 1.00 0.00 H new ATOM 0 HG12 VAL A 14 3.790 -7.454 4.462 1.00 0.00 H new ATOM 0 HG13 VAL A 14 3.313 -6.490 3.044 1.00 0.00 H new ATOM 0 HG21 VAL A 14 6.051 -6.609 1.677 1.00 0.00 H new ATOM 0 HG22 VAL A 14 5.115 -5.104 1.841 1.00 0.00 H new ATOM 0 HG23 VAL A 14 6.787 -5.182 2.446 1.00 0.00 H new ATOM 192 N GLU A 15 4.726 -5.804 6.852 1.00 0.00 N ATOM 193 CA GLU A 15 3.944 -6.189 8.022 1.00 0.00 C ATOM 194 C GLU A 15 3.107 -5.015 8.524 1.00 0.00 C ATOM 195 O GLU A 15 1.927 -5.169 8.845 1.00 0.00 O ATOM 196 CB GLU A 15 4.862 -6.694 9.134 1.00 0.00 C ATOM 197 CG GLU A 15 4.829 -8.202 9.303 1.00 0.00 C ATOM 198 CD GLU A 15 3.467 -8.711 9.725 1.00 0.00 C ATOM 199 OE1 GLU A 15 3.158 -8.652 10.931 1.00 0.00 O ATOM 200 OE2 GLU A 15 2.698 -9.173 8.852 1.00 0.00 O ATOM 0 H GLU A 15 5.736 -5.882 6.974 1.00 0.00 H new ATOM 0 HA GLU A 15 3.269 -6.994 7.730 1.00 0.00 H new ATOM 0 HB2 GLU A 15 5.884 -6.382 8.921 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.574 -6.224 10.074 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.115 -8.675 8.364 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.569 -8.497 10.047 1.00 0.00 H new ATOM 207 N ILE A 16 3.723 -3.844 8.572 1.00 0.00 N ATOM 208 CA ILE A 16 3.032 -2.629 8.980 1.00 0.00 C ATOM 209 C ILE A 16 2.133 -2.136 7.847 1.00 0.00 C ATOM 210 O ILE A 16 1.000 -1.707 8.072 1.00 0.00 O ATOM 211 CB ILE A 16 4.050 -1.525 9.368 1.00 0.00 C ATOM 212 CG1 ILE A 16 4.698 -1.858 10.713 1.00 0.00 C ATOM 213 CG2 ILE A 16 3.395 -0.150 9.417 1.00 0.00 C ATOM 214 CD1 ILE A 16 6.080 -1.265 10.883 1.00 0.00 C ATOM 0 H ILE A 16 4.705 -3.708 8.332 1.00 0.00 H new ATOM 0 HA ILE A 16 2.419 -2.855 9.852 1.00 0.00 H new ATOM 0 HB ILE A 16 4.821 -1.493 8.598 1.00 0.00 H new ATOM 0 HG12 ILE A 16 4.055 -1.497 11.516 1.00 0.00 H new ATOM 0 HG13 ILE A 16 4.761 -2.941 10.818 1.00 0.00 H new ATOM 0 HG21 ILE A 16 4.139 0.598 9.692 1.00 0.00 H new ATOM 0 HG22 ILE A 16 2.983 0.092 8.437 1.00 0.00 H new ATOM 0 HG23 ILE A 16 2.594 -0.155 10.157 1.00 0.00 H new ATOM 0 HD11 ILE A 16 6.477 -1.542 11.859 1.00 0.00 H new ATOM 0 HD12 ILE A 16 6.738 -1.646 10.102 1.00 0.00 H new ATOM 0 HD13 ILE A 16 6.021 -0.179 10.810 1.00 0.00 H new ATOM 226 N LEU A 17 2.643 -2.243 6.628 1.00 0.00 N ATOM 227 CA LEU A 17 1.955 -1.752 5.442 1.00 0.00 C ATOM 228 C LEU A 17 0.646 -2.497 5.204 1.00 0.00 C ATOM 229 O LEU A 17 -0.401 -1.878 5.006 1.00 0.00 O ATOM 230 CB LEU A 17 2.865 -1.908 4.222 1.00 0.00 C ATOM 231 CG LEU A 17 3.341 -0.607 3.575 1.00 0.00 C ATOM 232 CD1 LEU A 17 3.450 0.503 4.599 1.00 0.00 C ATOM 233 CD2 LEU A 17 4.677 -0.817 2.886 1.00 0.00 C ATOM 0 H LEU A 17 3.547 -2.673 6.433 1.00 0.00 H new ATOM 0 HA LEU A 17 1.718 -0.700 5.600 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.741 -2.486 4.517 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.335 -2.493 3.470 1.00 0.00 H new ATOM 0 HG LEU A 17 2.602 -0.312 2.830 1.00 0.00 H new ATOM 0 HD11 LEU A 17 3.791 1.416 4.111 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.474 0.676 5.053 1.00 0.00 H new ATOM 0 HD13 LEU A 17 4.164 0.217 5.371 1.00 0.00 H new ATOM 0 HD21 LEU A 17 5.002 0.118 2.430 1.00 0.00 H new ATOM 0 HD22 LEU A 17 5.417 -1.141 3.618 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.572 -1.580 2.114 1.00 0.00 H new ATOM 245 N GLU A 18 0.711 -3.824 5.230 1.00 0.00 N ATOM 246 CA GLU A 18 -0.462 -4.658 4.974 1.00 0.00 C ATOM 247 C GLU A 18 -1.554 -4.381 5.997 1.00 0.00 C ATOM 248 O GLU A 18 -2.738 -4.337 5.661 1.00 0.00 O ATOM 249 CB GLU A 18 -0.088 -6.143 5.001 1.00 0.00 C ATOM 250 CG GLU A 18 -1.200 -7.065 4.523 1.00 0.00 C ATOM 251 CD GLU A 18 -0.853 -7.774 3.230 1.00 0.00 C ATOM 252 OE1 GLU A 18 -0.482 -7.092 2.254 1.00 0.00 O ATOM 253 OE2 GLU A 18 -0.957 -9.023 3.184 1.00 0.00 O ATOM 0 H GLU A 18 1.564 -4.348 5.426 1.00 0.00 H new ATOM 0 HA GLU A 18 -0.839 -4.409 3.982 1.00 0.00 H new ATOM 0 HB2 GLU A 18 0.793 -6.298 4.378 1.00 0.00 H new ATOM 0 HB3 GLU A 18 0.189 -6.420 6.018 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -1.409 -7.806 5.295 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -2.112 -6.485 4.382 1.00 0.00 H new ATOM 260 N TYR A 19 -1.147 -4.186 7.245 1.00 0.00 N ATOM 261 CA TYR A 19 -2.090 -3.867 8.305 1.00 0.00 C ATOM 262 C TYR A 19 -2.714 -2.503 8.052 1.00 0.00 C ATOM 263 O TYR A 19 -3.930 -2.335 8.152 1.00 0.00 O ATOM 264 CB TYR A 19 -1.393 -3.883 9.670 1.00 0.00 C ATOM 265 CG TYR A 19 -2.323 -3.581 10.825 1.00 0.00 C ATOM 266 CD1 TYR A 19 -3.081 -4.585 11.410 1.00 0.00 C ATOM 267 CD2 TYR A 19 -2.448 -2.289 11.322 1.00 0.00 C ATOM 268 CE1 TYR A 19 -3.936 -4.313 12.459 1.00 0.00 C ATOM 269 CE2 TYR A 19 -3.302 -2.008 12.371 1.00 0.00 C ATOM 270 CZ TYR A 19 -4.045 -3.024 12.935 1.00 0.00 C ATOM 271 OH TYR A 19 -4.897 -2.749 13.978 1.00 0.00 O ATOM 0 H TYR A 19 -0.174 -4.243 7.545 1.00 0.00 H new ATOM 0 HA TYR A 19 -2.875 -4.623 8.310 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -0.939 -4.861 9.826 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -0.584 -3.153 9.665 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -3.001 -5.596 11.039 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.868 -1.492 10.881 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -4.517 -5.107 12.905 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -3.387 -0.999 12.747 1.00 0.00 H new ATOM 0 HH TYR A 19 -4.854 -1.794 14.192 1.00 0.00 H new ATOM 281 N ASN A 20 -1.871 -1.538 7.703 1.00 0.00 N ATOM 282 CA ASN A 20 -2.321 -0.175 7.458 1.00 0.00 C ATOM 283 C ASN A 20 -3.306 -0.117 6.297 1.00 0.00 C ATOM 284 O ASN A 20 -4.394 0.433 6.443 1.00 0.00 O ATOM 285 CB ASN A 20 -1.132 0.750 7.184 1.00 0.00 C ATOM 286 CG ASN A 20 -1.119 1.955 8.105 1.00 0.00 C ATOM 287 OD1 ASN A 20 -1.859 2.916 7.904 1.00 0.00 O ATOM 288 ND2 ASN A 20 -0.279 1.909 9.130 1.00 0.00 N ATOM 0 H ASN A 20 -0.868 -1.677 7.583 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.832 0.167 8.358 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -0.204 0.192 7.306 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -1.167 1.087 6.148 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -0.231 2.689 9.785 1.00 0.00 H new ATOM 0 HD22 ASN A 20 0.319 1.094 9.263 1.00 0.00 H new ATOM 295 N PHE A 21 -2.940 -0.709 5.158 1.00 0.00 N ATOM 296 CA PHE A 21 -3.803 -0.686 3.972 1.00 0.00 C ATOM 297 C PHE A 21 -5.146 -1.350 4.257 1.00 0.00 C ATOM 298 O PHE A 21 -6.182 -0.892 3.787 1.00 0.00 O ATOM 299 CB PHE A 21 -3.111 -1.370 2.783 1.00 0.00 C ATOM 300 CG PHE A 21 -3.903 -1.337 1.497 1.00 0.00 C ATOM 301 CD1 PHE A 21 -3.784 -0.268 0.620 1.00 0.00 C ATOM 302 CD2 PHE A 21 -4.766 -2.373 1.163 1.00 0.00 C ATOM 303 CE1 PHE A 21 -4.498 -0.238 -0.565 1.00 0.00 C ATOM 304 CE2 PHE A 21 -5.483 -2.345 -0.020 1.00 0.00 C ATOM 305 CZ PHE A 21 -5.353 -1.273 -0.882 1.00 0.00 C ATOM 0 H PHE A 21 -2.059 -1.207 5.031 1.00 0.00 H new ATOM 0 HA PHE A 21 -3.987 0.357 3.714 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -2.147 -0.890 2.614 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -2.909 -2.409 3.044 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -3.125 0.552 0.866 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -4.879 -3.211 1.835 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -4.386 0.596 -1.242 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -6.145 -3.161 -0.270 1.00 0.00 H new ATOM 0 HZ PHE A 21 -5.919 -1.246 -1.801 1.00 0.00 H new ATOM 315 N ASN A 22 -5.129 -2.416 5.042 1.00 0.00 N ATOM 316 CA ASN A 22 -6.356 -3.131 5.378 1.00 0.00 C ATOM 317 C ASN A 22 -7.226 -2.306 6.323 1.00 0.00 C ATOM 318 O ASN A 22 -8.446 -2.439 6.331 1.00 0.00 O ATOM 319 CB ASN A 22 -6.031 -4.488 6.008 1.00 0.00 C ATOM 320 CG ASN A 22 -6.006 -5.613 4.988 1.00 0.00 C ATOM 321 OD1 ASN A 22 -7.020 -5.929 4.368 1.00 0.00 O ATOM 322 ND2 ASN A 22 -4.843 -6.221 4.807 1.00 0.00 N ATOM 0 H ASN A 22 -4.284 -2.806 5.458 1.00 0.00 H new ATOM 0 HA ASN A 22 -6.913 -3.297 4.456 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -5.063 -4.431 6.505 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -6.771 -4.715 6.776 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -4.765 -6.982 4.133 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -4.026 -5.928 5.342 1.00 0.00 H new ATOM 329 N LYS A 23 -6.591 -1.444 7.106 1.00 0.00 N ATOM 330 CA LYS A 23 -7.306 -0.612 8.066 1.00 0.00 C ATOM 331 C LYS A 23 -7.816 0.669 7.408 1.00 0.00 C ATOM 332 O LYS A 23 -8.942 1.095 7.656 1.00 0.00 O ATOM 333 CB LYS A 23 -6.403 -0.278 9.255 1.00 0.00 C ATOM 334 CG LYS A 23 -6.506 -1.279 10.394 1.00 0.00 C ATOM 335 CD LYS A 23 -7.335 -0.733 11.547 1.00 0.00 C ATOM 336 CE LYS A 23 -8.068 -1.842 12.285 1.00 0.00 C ATOM 337 NZ LYS A 23 -7.580 -1.994 13.682 1.00 0.00 N ATOM 0 H LYS A 23 -5.581 -1.302 7.095 1.00 0.00 H new ATOM 0 HA LYS A 23 -8.168 -1.173 8.426 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -5.369 -0.233 8.914 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -6.659 0.713 9.629 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -6.955 -2.202 10.028 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -5.507 -1.530 10.750 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -6.686 -0.200 12.242 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -8.056 -0.010 11.166 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -9.137 -1.627 12.295 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -7.937 -2.783 11.750 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -8.221 -2.623 14.207 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -6.624 -2.403 13.673 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -7.554 -1.063 14.144 1.00 0.00 H new ATOM 351 N VAL A 24 -6.985 1.274 6.566 1.00 0.00 N ATOM 352 CA VAL A 24 -7.362 2.493 5.843 1.00 0.00 C ATOM 353 C VAL A 24 -8.325 2.169 4.710 1.00 0.00 C ATOM 354 O VAL A 24 -9.095 3.025 4.263 1.00 0.00 O ATOM 355 CB VAL A 24 -6.131 3.194 5.236 1.00 0.00 C ATOM 356 CG1 VAL A 24 -5.147 3.602 6.317 1.00 0.00 C ATOM 357 CG2 VAL A 24 -5.465 2.287 4.220 1.00 0.00 C ATOM 0 H VAL A 24 -6.042 0.942 6.364 1.00 0.00 H new ATOM 0 HA VAL A 24 -7.837 3.155 6.568 1.00 0.00 H new ATOM 0 HB VAL A 24 -6.465 4.101 4.732 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -4.288 4.094 5.860 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -5.632 4.289 7.011 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -4.813 2.717 6.858 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -4.596 2.791 3.797 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -5.148 1.365 4.708 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -6.172 2.052 3.424 1.00 0.00 H new ATOM 447 N PRO A 30 -3.312 11.754 -0.769 1.00 0.00 N ATOM 448 CA PRO A 30 -1.957 11.405 -0.313 1.00 0.00 C ATOM 449 C PRO A 30 -1.706 11.752 1.154 1.00 0.00 C ATOM 450 O PRO A 30 -0.696 11.343 1.725 1.00 0.00 O ATOM 451 CB PRO A 30 -1.044 12.240 -1.220 1.00 0.00 C ATOM 452 CG PRO A 30 -1.899 13.360 -1.699 1.00 0.00 C ATOM 453 CD PRO A 30 -3.287 12.801 -1.806 1.00 0.00 C ATOM 0 HA PRO A 30 -1.785 10.330 -0.376 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -0.177 12.611 -0.674 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -0.666 11.647 -2.053 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -1.868 14.199 -1.004 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -1.552 13.731 -2.663 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -4.043 13.565 -1.625 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -3.480 12.390 -2.797 1.00 0.00 H new ATOM 461 N THR A 31 -2.632 12.496 1.754 1.00 0.00 N ATOM 462 CA THR A 31 -2.509 12.935 3.138 1.00 0.00 C ATOM 463 C THR A 31 -2.230 11.762 4.079 1.00 0.00 C ATOM 464 O THR A 31 -1.329 11.831 4.916 1.00 0.00 O ATOM 465 CB THR A 31 -3.788 13.665 3.578 1.00 0.00 C ATOM 466 OG1 THR A 31 -4.611 13.905 2.426 1.00 0.00 O ATOM 467 CG2 THR A 31 -3.458 14.987 4.249 1.00 0.00 C ATOM 0 H THR A 31 -3.486 12.810 1.294 1.00 0.00 H new ATOM 0 HA THR A 31 -1.662 13.619 3.194 1.00 0.00 H new ATOM 0 HB THR A 31 -4.317 13.040 4.297 1.00 0.00 H new ATOM 0 HG1 THR A 31 -5.125 13.097 2.217 1.00 0.00 H new ATOM 0 HG21 THR A 31 -4.381 15.483 4.550 1.00 0.00 H new ATOM 0 HG22 THR A 31 -2.840 14.804 5.128 1.00 0.00 H new ATOM 0 HG23 THR A 31 -2.915 15.624 3.551 1.00 0.00 H new ATOM 475 N THR A 32 -2.989 10.683 3.927 1.00 0.00 N ATOM 476 CA THR A 32 -2.765 9.482 4.711 1.00 0.00 C ATOM 477 C THR A 32 -1.379 8.913 4.431 1.00 0.00 C ATOM 478 O THR A 32 -0.612 8.646 5.352 1.00 0.00 O ATOM 479 CB THR A 32 -3.821 8.404 4.389 1.00 0.00 C ATOM 480 OG1 THR A 32 -5.137 8.966 4.436 1.00 0.00 O ATOM 481 CG2 THR A 32 -3.728 7.235 5.359 1.00 0.00 C ATOM 0 H THR A 32 -3.764 10.619 3.267 1.00 0.00 H new ATOM 0 HA THR A 32 -2.845 9.758 5.763 1.00 0.00 H new ATOM 0 HB THR A 32 -3.622 8.034 3.383 1.00 0.00 H new ATOM 0 HG1 THR A 32 -5.797 8.272 4.228 1.00 0.00 H new ATOM 0 HG21 THR A 32 -4.484 6.492 5.107 1.00 0.00 H new ATOM 0 HG22 THR A 32 -2.738 6.783 5.291 1.00 0.00 H new ATOM 0 HG23 THR A 32 -3.894 7.592 6.375 1.00 0.00 H new ATOM 489 N LEU A 33 -1.056 8.781 3.148 1.00 0.00 N ATOM 490 CA LEU A 33 0.178 8.131 2.716 1.00 0.00 C ATOM 491 C LEU A 33 1.415 8.812 3.293 1.00 0.00 C ATOM 492 O LEU A 33 2.267 8.154 3.886 1.00 0.00 O ATOM 493 CB LEU A 33 0.260 8.114 1.189 1.00 0.00 C ATOM 494 CG LEU A 33 1.093 6.978 0.600 1.00 0.00 C ATOM 495 CD1 LEU A 33 0.357 6.327 -0.559 1.00 0.00 C ATOM 496 CD2 LEU A 33 2.452 7.496 0.153 1.00 0.00 C ATOM 0 H LEU A 33 -1.638 9.119 2.382 1.00 0.00 H new ATOM 0 HA LEU A 33 0.155 7.108 3.093 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -0.751 8.049 0.787 1.00 0.00 H new ATOM 0 HB3 LEU A 33 0.677 9.063 0.852 1.00 0.00 H new ATOM 0 HG LEU A 33 1.250 6.224 1.371 1.00 0.00 H new ATOM 0 HD11 LEU A 33 0.964 5.519 -0.968 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -0.593 5.925 -0.207 1.00 0.00 H new ATOM 0 HD13 LEU A 33 0.171 7.070 -1.335 1.00 0.00 H new ATOM 0 HD21 LEU A 33 3.035 6.675 -0.265 1.00 0.00 H new ATOM 0 HD22 LEU A 33 2.316 8.267 -0.605 1.00 0.00 H new ATOM 0 HD23 LEU A 33 2.980 7.917 1.008 1.00 0.00 H new ATOM 508 N CYS A 34 1.503 10.125 3.129 1.00 0.00 N ATOM 509 CA CYS A 34 2.656 10.880 3.609 1.00 0.00 C ATOM 510 C CYS A 34 2.824 10.741 5.122 1.00 0.00 C ATOM 511 O CYS A 34 3.944 10.693 5.633 1.00 0.00 O ATOM 512 CB CYS A 34 2.509 12.353 3.229 1.00 0.00 C ATOM 513 SG CYS A 34 2.177 12.621 1.473 1.00 0.00 S ATOM 0 H CYS A 34 0.791 10.691 2.668 1.00 0.00 H new ATOM 0 HA CYS A 34 3.548 10.471 3.135 1.00 0.00 H new ATOM 0 HB2 CYS A 34 1.700 12.791 3.814 1.00 0.00 H new ATOM 0 HB3 CYS A 34 3.422 12.882 3.502 1.00 0.00 H new ATOM 0 HG CYS A 34 0.988 12.181 1.184 1.00 0.00 H new ATOM 519 N LEU A 35 1.705 10.660 5.830 1.00 0.00 N ATOM 520 CA LEU A 35 1.726 10.552 7.283 1.00 0.00 C ATOM 521 C LEU A 35 2.079 9.138 7.731 1.00 0.00 C ATOM 522 O LEU A 35 2.962 8.949 8.569 1.00 0.00 O ATOM 523 CB LEU A 35 0.375 10.958 7.866 1.00 0.00 C ATOM 524 CG LEU A 35 0.104 12.460 7.872 1.00 0.00 C ATOM 525 CD1 LEU A 35 -1.271 12.750 8.446 1.00 0.00 C ATOM 526 CD2 LEU A 35 1.179 13.189 8.663 1.00 0.00 C ATOM 0 H LEU A 35 0.771 10.667 5.421 1.00 0.00 H new ATOM 0 HA LEU A 35 2.496 11.229 7.653 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -0.413 10.463 7.298 1.00 0.00 H new ATOM 0 HB3 LEU A 35 0.311 10.588 8.889 1.00 0.00 H new ATOM 0 HG LEU A 35 0.129 12.821 6.844 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -1.447 13.826 8.443 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -2.030 12.256 7.839 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -1.324 12.377 9.469 1.00 0.00 H new ATOM 0 HD21 LEU A 35 0.972 14.259 8.658 1.00 0.00 H new ATOM 0 HD22 LEU A 35 1.184 12.825 9.690 1.00 0.00 H new ATOM 0 HD23 LEU A 35 2.153 13.006 8.208 1.00 0.00 H new ATOM 538 N ILE A 36 1.396 8.151 7.162 1.00 0.00 N ATOM 539 CA ILE A 36 1.582 6.757 7.558 1.00 0.00 C ATOM 540 C ILE A 36 2.962 6.247 7.151 1.00 0.00 C ATOM 541 O ILE A 36 3.489 5.321 7.763 1.00 0.00 O ATOM 542 CB ILE A 36 0.486 5.833 6.976 1.00 0.00 C ATOM 543 CG1 ILE A 36 0.588 5.755 5.448 1.00 0.00 C ATOM 544 CG2 ILE A 36 -0.896 6.321 7.408 1.00 0.00 C ATOM 545 CD1 ILE A 36 -0.575 5.041 4.794 1.00 0.00 C ATOM 0 H ILE A 36 0.707 8.289 6.423 1.00 0.00 H new ATOM 0 HA ILE A 36 1.501 6.730 8.645 1.00 0.00 H new ATOM 0 HB ILE A 36 0.637 4.827 7.368 1.00 0.00 H new ATOM 0 HG12 ILE A 36 0.654 6.766 5.046 1.00 0.00 H new ATOM 0 HG13 ILE A 36 1.513 5.244 5.181 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -1.660 5.664 6.993 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -0.961 6.312 8.496 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -1.054 7.336 7.044 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -0.432 5.026 3.714 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -0.630 4.018 5.167 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -1.502 5.564 5.030 1.00 0.00 H new ATOM 557 N ALA A 37 3.540 6.856 6.120 1.00 0.00 N ATOM 558 CA ALA A 37 4.891 6.513 5.686 1.00 0.00 C ATOM 559 C ALA A 37 5.889 6.746 6.814 1.00 0.00 C ATOM 560 O ALA A 37 6.655 5.852 7.181 1.00 0.00 O ATOM 561 CB ALA A 37 5.281 7.328 4.459 1.00 0.00 C ATOM 0 H ALA A 37 3.094 7.590 5.569 1.00 0.00 H new ATOM 0 HA ALA A 37 4.908 5.456 5.420 1.00 0.00 H new ATOM 0 HB1 ALA A 37 6.291 7.059 4.150 1.00 0.00 H new ATOM 0 HB2 ALA A 37 4.585 7.119 3.647 1.00 0.00 H new ATOM 0 HB3 ALA A 37 5.247 8.390 4.702 1.00 0.00 H new ATOM 567 N ALA A 38 5.850 7.950 7.375 1.00 0.00 N ATOM 568 CA ALA A 38 6.725 8.311 8.481 1.00 0.00 C ATOM 569 C ALA A 38 6.428 7.452 9.705 1.00 0.00 C ATOM 570 O ALA A 38 7.337 7.058 10.433 1.00 0.00 O ATOM 571 CB ALA A 38 6.577 9.790 8.813 1.00 0.00 C ATOM 0 H ALA A 38 5.218 8.694 7.079 1.00 0.00 H new ATOM 0 HA ALA A 38 7.756 8.127 8.180 1.00 0.00 H new ATOM 0 HB1 ALA A 38 7.237 10.045 9.642 1.00 0.00 H new ATOM 0 HB2 ALA A 38 6.843 10.387 7.941 1.00 0.00 H new ATOM 0 HB3 ALA A 38 5.545 9.998 9.094 1.00 0.00 H new ATOM 577 N GLU A 39 5.150 7.149 9.910 1.00 0.00 N ATOM 578 CA GLU A 39 4.729 6.294 11.014 1.00 0.00 C ATOM 579 C GLU A 39 5.306 4.888 10.861 1.00 0.00 C ATOM 580 O GLU A 39 5.669 4.243 11.846 1.00 0.00 O ATOM 581 CB GLU A 39 3.202 6.226 11.084 1.00 0.00 C ATOM 582 CG GLU A 39 2.667 6.088 12.497 1.00 0.00 C ATOM 583 CD GLU A 39 2.150 7.395 13.059 1.00 0.00 C ATOM 584 OE1 GLU A 39 2.597 8.468 12.607 1.00 0.00 O ATOM 585 OE2 GLU A 39 1.286 7.355 13.960 1.00 0.00 O ATOM 0 H GLU A 39 4.386 7.484 9.324 1.00 0.00 H new ATOM 0 HA GLU A 39 5.107 6.726 11.940 1.00 0.00 H new ATOM 0 HB2 GLU A 39 2.785 7.126 10.632 1.00 0.00 H new ATOM 0 HB3 GLU A 39 2.856 5.381 10.489 1.00 0.00 H new ATOM 0 HG2 GLU A 39 1.864 5.351 12.506 1.00 0.00 H new ATOM 0 HG3 GLU A 39 3.457 5.707 13.144 1.00 0.00 H new ATOM 592 N ALA A 40 5.395 4.418 9.623 1.00 0.00 N ATOM 593 CA ALA A 40 5.965 3.107 9.338 1.00 0.00 C ATOM 594 C ALA A 40 7.489 3.156 9.362 1.00 0.00 C ATOM 595 O ALA A 40 8.155 2.116 9.340 1.00 0.00 O ATOM 596 CB ALA A 40 5.479 2.603 7.989 1.00 0.00 C ATOM 0 H ALA A 40 5.079 4.927 8.798 1.00 0.00 H new ATOM 0 HA ALA A 40 5.634 2.418 10.115 1.00 0.00 H new ATOM 0 HB1 ALA A 40 5.912 1.623 7.789 1.00 0.00 H new ATOM 0 HB2 ALA A 40 4.392 2.523 8.000 1.00 0.00 H new ATOM 0 HB3 ALA A 40 5.784 3.301 7.209 1.00 0.00 H new ATOM 602 N GLY A 41 8.032 4.368 9.402 1.00 0.00 N ATOM 603 CA GLY A 41 9.470 4.546 9.427 1.00 0.00 C ATOM 604 C GLY A 41 10.104 4.302 8.072 1.00 0.00 C ATOM 605 O GLY A 41 11.222 3.788 7.983 1.00 0.00 O ATOM 0 H GLY A 41 7.496 5.236 9.418 1.00 0.00 H new ATOM 0 HA2 GLY A 41 9.703 5.558 9.757 1.00 0.00 H new ATOM 0 HA3 GLY A 41 9.906 3.864 10.157 1.00 0.00 H new ATOM 609 N LEU A 42 9.394 4.669 7.015 1.00 0.00 N ATOM 610 CA LEU A 42 9.857 4.436 5.668 1.00 0.00 C ATOM 611 C LEU A 42 9.466 5.623 4.781 1.00 0.00 C ATOM 612 O LEU A 42 8.608 6.423 5.155 1.00 0.00 O ATOM 613 CB LEU A 42 9.265 3.106 5.180 1.00 0.00 C ATOM 614 CG LEU A 42 8.850 3.054 3.722 1.00 0.00 C ATOM 615 CD1 LEU A 42 9.984 2.502 2.876 1.00 0.00 C ATOM 616 CD2 LEU A 42 7.599 2.204 3.557 1.00 0.00 C ATOM 0 H LEU A 42 8.488 5.133 7.073 1.00 0.00 H new ATOM 0 HA LEU A 42 10.943 4.357 5.627 1.00 0.00 H new ATOM 0 HB2 LEU A 42 9.999 2.319 5.356 1.00 0.00 H new ATOM 0 HB3 LEU A 42 8.394 2.873 5.793 1.00 0.00 H new ATOM 0 HG LEU A 42 8.624 4.066 3.385 1.00 0.00 H new ATOM 0 HD11 LEU A 42 9.676 2.469 1.831 1.00 0.00 H new ATOM 0 HD12 LEU A 42 10.859 3.145 2.976 1.00 0.00 H new ATOM 0 HD13 LEU A 42 10.233 1.496 3.213 1.00 0.00 H new ATOM 0 HD21 LEU A 42 7.314 2.177 2.505 1.00 0.00 H new ATOM 0 HD22 LEU A 42 7.799 1.191 3.905 1.00 0.00 H new ATOM 0 HD23 LEU A 42 6.787 2.635 4.142 1.00 0.00 H new ATOM 628 N THR A 43 10.104 5.751 3.626 1.00 0.00 N ATOM 629 CA THR A 43 9.918 6.922 2.775 1.00 0.00 C ATOM 630 C THR A 43 8.595 6.883 2.012 1.00 0.00 C ATOM 631 O THR A 43 7.995 5.821 1.817 1.00 0.00 O ATOM 632 CB THR A 43 11.072 7.066 1.773 1.00 0.00 C ATOM 633 OG1 THR A 43 11.639 5.783 1.495 1.00 0.00 O ATOM 634 CG2 THR A 43 12.147 7.994 2.315 1.00 0.00 C ATOM 0 H THR A 43 10.755 5.059 3.255 1.00 0.00 H new ATOM 0 HA THR A 43 9.902 7.783 3.443 1.00 0.00 H new ATOM 0 HB THR A 43 10.675 7.495 0.853 1.00 0.00 H new ATOM 0 HG1 THR A 43 12.373 5.882 0.854 1.00 0.00 H new ATOM 0 HG21 THR A 43 12.954 8.080 1.587 1.00 0.00 H new ATOM 0 HG22 THR A 43 11.718 8.979 2.500 1.00 0.00 H new ATOM 0 HG23 THR A 43 12.541 7.589 3.247 1.00 0.00 H new ATOM 642 N GLU A 44 8.172 8.056 1.564 1.00 0.00 N ATOM 643 CA GLU A 44 6.891 8.237 0.892 1.00 0.00 C ATOM 644 C GLU A 44 6.764 7.392 -0.374 1.00 0.00 C ATOM 645 O GLU A 44 5.767 6.702 -0.562 1.00 0.00 O ATOM 646 CB GLU A 44 6.724 9.707 0.532 1.00 0.00 C ATOM 647 CG GLU A 44 5.969 10.508 1.577 1.00 0.00 C ATOM 648 CD GLU A 44 6.896 11.246 2.517 1.00 0.00 C ATOM 649 OE1 GLU A 44 7.534 10.593 3.367 1.00 0.00 O ATOM 650 OE2 GLU A 44 6.998 12.485 2.406 1.00 0.00 O ATOM 0 H GLU A 44 8.712 8.917 1.657 1.00 0.00 H new ATOM 0 HA GLU A 44 6.111 7.909 1.579 1.00 0.00 H new ATOM 0 HB2 GLU A 44 7.709 10.151 0.388 1.00 0.00 H new ATOM 0 HB3 GLU A 44 6.199 9.782 -0.420 1.00 0.00 H new ATOM 0 HG2 GLU A 44 5.315 11.224 1.080 1.00 0.00 H new ATOM 0 HG3 GLU A 44 5.330 9.838 2.152 1.00 0.00 H new ATOM 657 N GLU A 45 7.775 7.450 -1.234 1.00 0.00 N ATOM 658 CA GLU A 45 7.711 6.804 -2.545 1.00 0.00 C ATOM 659 C GLU A 45 7.517 5.299 -2.426 1.00 0.00 C ATOM 660 O GLU A 45 6.716 4.714 -3.150 1.00 0.00 O ATOM 661 CB GLU A 45 8.974 7.098 -3.351 1.00 0.00 C ATOM 662 CG GLU A 45 8.817 8.263 -4.313 1.00 0.00 C ATOM 663 CD GLU A 45 9.802 9.377 -4.041 1.00 0.00 C ATOM 664 OE1 GLU A 45 10.963 9.074 -3.684 1.00 0.00 O ATOM 665 OE2 GLU A 45 9.424 10.558 -4.187 1.00 0.00 O ATOM 0 H GLU A 45 8.651 7.938 -1.049 1.00 0.00 H new ATOM 0 HA GLU A 45 6.846 7.217 -3.064 1.00 0.00 H new ATOM 0 HB2 GLU A 45 9.793 7.311 -2.664 1.00 0.00 H new ATOM 0 HB3 GLU A 45 9.253 6.207 -3.913 1.00 0.00 H new ATOM 0 HG2 GLU A 45 8.950 7.907 -5.334 1.00 0.00 H new ATOM 0 HG3 GLU A 45 7.802 8.654 -4.242 1.00 0.00 H new ATOM 672 N GLN A 46 8.242 4.677 -1.508 1.00 0.00 N ATOM 673 CA GLN A 46 8.141 3.238 -1.316 1.00 0.00 C ATOM 674 C GLN A 46 6.762 2.875 -0.777 1.00 0.00 C ATOM 675 O GLN A 46 6.184 1.858 -1.156 1.00 0.00 O ATOM 676 CB GLN A 46 9.222 2.742 -0.359 1.00 0.00 C ATOM 677 CG GLN A 46 10.602 3.315 -0.639 1.00 0.00 C ATOM 678 CD GLN A 46 11.594 2.255 -1.078 1.00 0.00 C ATOM 679 OE1 GLN A 46 11.464 1.682 -2.156 1.00 0.00 O ATOM 680 NE2 GLN A 46 12.594 1.996 -0.252 1.00 0.00 N ATOM 0 H GLN A 46 8.903 5.143 -0.887 1.00 0.00 H new ATOM 0 HA GLN A 46 8.286 2.753 -2.282 1.00 0.00 H new ATOM 0 HB2 GLN A 46 8.934 2.995 0.661 1.00 0.00 H new ATOM 0 HB3 GLN A 46 9.272 1.655 -0.415 1.00 0.00 H new ATOM 0 HG2 GLN A 46 10.524 4.078 -1.413 1.00 0.00 H new ATOM 0 HG3 GLN A 46 10.976 3.808 0.258 1.00 0.00 H new ATOM 0 HE21 GLN A 46 12.665 2.495 0.635 1.00 0.00 H new ATOM 0 HE22 GLN A 46 13.294 1.297 -0.502 1.00 0.00 H new ATOM 689 N THR A 47 6.244 3.721 0.103 1.00 0.00 N ATOM 690 CA THR A 47 4.902 3.548 0.637 1.00 0.00 C ATOM 691 C THR A 47 3.859 3.712 -0.469 1.00 0.00 C ATOM 692 O THR A 47 2.912 2.932 -0.569 1.00 0.00 O ATOM 693 CB THR A 47 4.630 4.564 1.766 1.00 0.00 C ATOM 694 OG1 THR A 47 5.755 4.615 2.656 1.00 0.00 O ATOM 695 CG2 THR A 47 3.383 4.191 2.552 1.00 0.00 C ATOM 0 H THR A 47 6.737 4.538 0.463 1.00 0.00 H new ATOM 0 HA THR A 47 4.829 2.540 1.046 1.00 0.00 H new ATOM 0 HB THR A 47 4.473 5.541 1.310 1.00 0.00 H new ATOM 0 HG1 THR A 47 6.403 5.273 2.327 1.00 0.00 H new ATOM 0 HG21 THR A 47 3.217 4.925 3.341 1.00 0.00 H new ATOM 0 HG22 THR A 47 2.522 4.176 1.883 1.00 0.00 H new ATOM 0 HG23 THR A 47 3.515 3.204 2.996 1.00 0.00 H new ATOM 703 N GLN A 48 4.063 4.720 -1.310 1.00 0.00 N ATOM 704 CA GLN A 48 3.167 4.998 -2.426 1.00 0.00 C ATOM 705 C GLN A 48 3.140 3.833 -3.402 1.00 0.00 C ATOM 706 O GLN A 48 2.072 3.323 -3.750 1.00 0.00 O ATOM 707 CB GLN A 48 3.619 6.264 -3.151 1.00 0.00 C ATOM 708 CG GLN A 48 2.481 7.184 -3.549 1.00 0.00 C ATOM 709 CD GLN A 48 2.972 8.561 -3.937 1.00 0.00 C ATOM 710 OE1 GLN A 48 3.098 9.436 -2.956 1.00 0.00 O flip ATOM 711 NE2 GLN A 48 3.243 8.833 -5.108 1.00 0.00 N flip ATOM 0 H GLN A 48 4.850 5.365 -1.238 1.00 0.00 H new ATOM 0 HA GLN A 48 2.162 5.142 -2.030 1.00 0.00 H new ATOM 0 HB2 GLN A 48 4.309 6.812 -2.509 1.00 0.00 H new ATOM 0 HB3 GLN A 48 4.174 5.980 -4.045 1.00 0.00 H new ATOM 0 HG2 GLN A 48 1.936 6.745 -4.385 1.00 0.00 H new ATOM 0 HG3 GLN A 48 1.778 7.270 -2.720 1.00 0.00 H new ATOM 0 HE21 GLN A 48 3.131 8.126 -5.835 1.00 0.00 H new ATOM 0 HE22 GLN A 48 3.579 9.765 -5.350 1.00 0.00 H new ATOM 720 N LYS A 49 4.330 3.407 -3.816 1.00 0.00 N ATOM 721 CA LYS A 49 4.481 2.295 -4.747 1.00 0.00 C ATOM 722 C LYS A 49 3.771 1.056 -4.226 1.00 0.00 C ATOM 723 O LYS A 49 3.190 0.288 -4.993 1.00 0.00 O ATOM 724 CB LYS A 49 5.964 1.985 -4.955 1.00 0.00 C ATOM 725 CG LYS A 49 6.617 2.821 -6.041 1.00 0.00 C ATOM 726 CD LYS A 49 7.422 1.954 -6.991 1.00 0.00 C ATOM 727 CE LYS A 49 8.492 2.765 -7.703 1.00 0.00 C ATOM 728 NZ LYS A 49 9.781 2.776 -6.956 1.00 0.00 N ATOM 0 H LYS A 49 5.213 3.821 -3.517 1.00 0.00 H new ATOM 0 HA LYS A 49 4.032 2.582 -5.698 1.00 0.00 H new ATOM 0 HB2 LYS A 49 6.495 2.146 -4.017 1.00 0.00 H new ATOM 0 HB3 LYS A 49 6.074 0.930 -5.206 1.00 0.00 H new ATOM 0 HG2 LYS A 49 5.851 3.361 -6.598 1.00 0.00 H new ATOM 0 HG3 LYS A 49 7.268 3.568 -5.587 1.00 0.00 H new ATOM 0 HD2 LYS A 49 7.888 1.139 -6.437 1.00 0.00 H new ATOM 0 HD3 LYS A 49 6.757 1.500 -7.726 1.00 0.00 H new ATOM 0 HE2 LYS A 49 8.655 2.353 -8.699 1.00 0.00 H new ATOM 0 HE3 LYS A 49 8.142 3.789 -7.835 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 10.480 3.341 -7.479 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 9.633 3.193 -6.015 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 10.130 1.802 -6.852 1.00 0.00 H new ATOM 742 N TRP A 50 3.812 0.872 -2.917 1.00 0.00 N ATOM 743 CA TRP A 50 3.220 -0.295 -2.300 1.00 0.00 C ATOM 744 C TRP A 50 1.696 -0.172 -2.213 1.00 0.00 C ATOM 745 O TRP A 50 0.975 -1.079 -2.637 1.00 0.00 O ATOM 746 CB TRP A 50 3.815 -0.524 -0.911 1.00 0.00 C ATOM 747 CG TRP A 50 3.369 -1.814 -0.304 1.00 0.00 C ATOM 748 CD1 TRP A 50 3.991 -3.022 -0.396 1.00 0.00 C ATOM 749 CD2 TRP A 50 2.191 -2.024 0.473 1.00 0.00 C ATOM 750 NE1 TRP A 50 3.263 -3.973 0.271 1.00 0.00 N ATOM 751 CE2 TRP A 50 2.153 -3.385 0.812 1.00 0.00 C ATOM 752 CE3 TRP A 50 1.164 -1.188 0.912 1.00 0.00 C ATOM 753 CZ2 TRP A 50 1.122 -3.930 1.567 1.00 0.00 C ATOM 754 CZ3 TRP A 50 0.144 -1.726 1.663 1.00 0.00 C ATOM 755 CH2 TRP A 50 0.126 -3.089 1.983 1.00 0.00 C ATOM 0 H TRP A 50 4.251 1.520 -2.263 1.00 0.00 H new ATOM 0 HA TRP A 50 3.449 -1.155 -2.929 1.00 0.00 H new ATOM 0 HB2 TRP A 50 4.903 -0.515 -0.979 1.00 0.00 H new ATOM 0 HB3 TRP A 50 3.530 0.300 -0.257 1.00 0.00 H new ATOM 0 HD1 TRP A 50 4.919 -3.204 -0.917 1.00 0.00 H new ATOM 0 HE1 TRP A 50 3.509 -4.960 0.351 1.00 0.00 H new ATOM 0 HE3 TRP A 50 1.169 -0.136 0.667 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 1.107 -4.981 1.817 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 -0.655 -1.087 2.011 1.00 0.00 H new ATOM 0 HH2 TRP A 50 -0.690 -3.484 2.570 1.00 0.00 H new ATOM 766 N PHE A 51 1.205 0.943 -1.673 1.00 0.00 N ATOM 767 CA PHE A 51 -0.233 1.122 -1.464 1.00 0.00 C ATOM 768 C PHE A 51 -0.975 1.116 -2.801 1.00 0.00 C ATOM 769 O PHE A 51 -2.107 0.637 -2.890 1.00 0.00 O ATOM 770 CB PHE A 51 -0.524 2.420 -0.694 1.00 0.00 C ATOM 771 CG PHE A 51 -0.506 2.245 0.803 1.00 0.00 C ATOM 772 CD1 PHE A 51 0.696 2.139 1.480 1.00 0.00 C ATOM 773 CD2 PHE A 51 -1.686 2.180 1.532 1.00 0.00 C ATOM 774 CE1 PHE A 51 0.724 1.965 2.849 1.00 0.00 C ATOM 775 CE2 PHE A 51 -1.664 2.009 2.903 1.00 0.00 C ATOM 776 CZ PHE A 51 -0.456 1.902 3.562 1.00 0.00 C ATOM 0 H PHE A 51 1.777 1.732 -1.373 1.00 0.00 H new ATOM 0 HA PHE A 51 -0.591 0.286 -0.863 1.00 0.00 H new ATOM 0 HB2 PHE A 51 0.214 3.172 -0.973 1.00 0.00 H new ATOM 0 HB3 PHE A 51 -1.499 2.802 -0.996 1.00 0.00 H new ATOM 0 HD1 PHE A 51 1.624 2.193 0.930 1.00 0.00 H new ATOM 0 HD2 PHE A 51 -2.634 2.264 1.021 1.00 0.00 H new ATOM 0 HE1 PHE A 51 1.670 1.878 3.363 1.00 0.00 H new ATOM 0 HE2 PHE A 51 -2.590 1.959 3.457 1.00 0.00 H new ATOM 0 HZ PHE A 51 -0.434 1.769 4.634 1.00 0.00 H new ATOM 786 N LYS A 52 -0.326 1.631 -3.843 1.00 0.00 N ATOM 787 CA LYS A 52 -0.901 1.609 -5.184 1.00 0.00 C ATOM 788 C LYS A 52 -0.928 0.183 -5.723 1.00 0.00 C ATOM 789 O LYS A 52 -1.871 -0.219 -6.409 1.00 0.00 O ATOM 790 CB LYS A 52 -0.104 2.515 -6.128 1.00 0.00 C ATOM 791 CG LYS A 52 -0.914 3.025 -7.310 1.00 0.00 C ATOM 792 CD LYS A 52 -0.019 3.591 -8.400 1.00 0.00 C ATOM 793 CE LYS A 52 -0.246 5.082 -8.591 1.00 0.00 C ATOM 794 NZ LYS A 52 0.393 5.584 -9.837 1.00 0.00 N ATOM 0 H LYS A 52 0.594 2.067 -3.784 1.00 0.00 H new ATOM 0 HA LYS A 52 -1.923 1.984 -5.126 1.00 0.00 H new ATOM 0 HB2 LYS A 52 0.277 3.367 -5.565 1.00 0.00 H new ATOM 0 HB3 LYS A 52 0.761 1.966 -6.501 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -1.515 2.212 -7.718 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -1.607 3.795 -6.971 1.00 0.00 H new ATOM 0 HD2 LYS A 52 1.025 3.411 -8.144 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -0.212 3.070 -9.338 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -1.316 5.285 -8.624 1.00 0.00 H new ATOM 0 HE3 LYS A 52 0.155 5.623 -7.734 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 0.216 6.604 -9.931 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 1.418 5.413 -9.795 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -0.007 5.086 -10.657 1.00 0.00 H new ATOM 808 N GLN A 53 0.103 -0.582 -5.392 1.00 0.00 N ATOM 809 CA GLN A 53 0.205 -1.965 -5.829 1.00 0.00 C ATOM 810 C GLN A 53 -0.912 -2.811 -5.221 1.00 0.00 C ATOM 811 O GLN A 53 -1.511 -3.650 -5.896 1.00 0.00 O ATOM 812 CB GLN A 53 1.585 -2.524 -5.459 1.00 0.00 C ATOM 813 CG GLN A 53 1.566 -3.920 -4.855 1.00 0.00 C ATOM 814 CD GLN A 53 2.845 -4.257 -4.113 1.00 0.00 C ATOM 815 OE1 GLN A 53 2.826 -5.014 -3.145 1.00 0.00 O ATOM 816 NE2 GLN A 53 3.961 -3.699 -4.557 1.00 0.00 N ATOM 0 H GLN A 53 0.885 -0.264 -4.819 1.00 0.00 H new ATOM 0 HA GLN A 53 0.092 -2.003 -6.912 1.00 0.00 H new ATOM 0 HB2 GLN A 53 2.207 -2.539 -6.354 1.00 0.00 H new ATOM 0 HB3 GLN A 53 2.060 -1.844 -4.752 1.00 0.00 H new ATOM 0 HG2 GLN A 53 0.722 -4.003 -4.171 1.00 0.00 H new ATOM 0 HG3 GLN A 53 1.408 -4.652 -5.647 1.00 0.00 H new ATOM 0 HE21 GLN A 53 3.934 -3.076 -5.364 1.00 0.00 H new ATOM 0 HE22 GLN A 53 4.848 -3.892 -4.092 1.00 0.00 H new ATOM 825 N ARG A 54 -1.209 -2.576 -3.947 1.00 0.00 N ATOM 826 CA ARG A 54 -2.263 -3.326 -3.271 1.00 0.00 C ATOM 827 C ARG A 54 -3.626 -2.904 -3.789 1.00 0.00 C ATOM 828 O ARG A 54 -4.575 -3.675 -3.753 1.00 0.00 O ATOM 829 CB ARG A 54 -2.206 -3.136 -1.757 1.00 0.00 C ATOM 830 CG ARG A 54 -0.815 -3.248 -1.169 1.00 0.00 C ATOM 831 CD ARG A 54 -0.086 -4.501 -1.635 1.00 0.00 C ATOM 832 NE ARG A 54 -0.271 -5.628 -0.728 1.00 0.00 N ATOM 833 CZ ARG A 54 -0.498 -6.874 -1.130 1.00 0.00 C ATOM 834 NH1 ARG A 54 -0.586 -7.148 -2.428 1.00 0.00 N ATOM 835 NH2 ARG A 54 -0.633 -7.839 -0.234 1.00 0.00 N ATOM 0 H ARG A 54 -0.741 -1.880 -3.367 1.00 0.00 H new ATOM 0 HA ARG A 54 -2.103 -4.382 -3.487 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -2.615 -2.156 -1.509 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -2.849 -3.879 -1.284 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -0.234 -2.369 -1.447 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -0.883 -3.254 -0.081 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -0.442 -4.776 -2.628 1.00 0.00 H new ATOM 0 HD3 ARG A 54 0.978 -4.285 -1.727 1.00 0.00 H new ATOM 0 HE ARG A 54 -0.223 -5.449 0.275 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -0.479 -6.402 -3.115 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -0.760 -8.104 -2.737 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -0.563 -7.625 0.761 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -0.807 -8.797 -0.538 1.00 0.00 H new ATOM 849 N LEU A 55 -3.712 -1.674 -4.283 1.00 0.00 N ATOM 850 CA LEU A 55 -4.947 -1.175 -4.865 1.00 0.00 C ATOM 851 C LEU A 55 -5.253 -1.918 -6.162 1.00 0.00 C ATOM 852 O LEU A 55 -6.412 -2.127 -6.517 1.00 0.00 O ATOM 853 CB LEU A 55 -4.846 0.326 -5.129 1.00 0.00 C ATOM 854 CG LEU A 55 -6.183 1.062 -5.175 1.00 0.00 C ATOM 855 CD1 LEU A 55 -6.635 1.432 -3.773 1.00 0.00 C ATOM 856 CD2 LEU A 55 -6.071 2.298 -6.050 1.00 0.00 C ATOM 0 H LEU A 55 -2.941 -1.007 -4.291 1.00 0.00 H new ATOM 0 HA LEU A 55 -5.759 -1.348 -4.158 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -4.227 0.776 -4.353 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -4.330 0.480 -6.077 1.00 0.00 H new ATOM 0 HG LEU A 55 -6.933 0.400 -5.609 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -7.589 1.956 -3.825 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -6.750 0.527 -3.177 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -5.891 2.079 -3.310 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -7.031 2.814 -6.075 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -5.311 2.965 -5.643 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -5.791 2.004 -7.061 1.00 0.00 H new ATOM 868 N ALA A 56 -4.199 -2.311 -6.870 1.00 0.00 N ATOM 869 CA ALA A 56 -4.341 -3.125 -8.070 1.00 0.00 C ATOM 870 C ALA A 56 -4.688 -4.559 -7.691 1.00 0.00 C ATOM 871 O ALA A 56 -5.491 -5.218 -8.354 1.00 0.00 O ATOM 872 CB ALA A 56 -3.065 -3.087 -8.898 1.00 0.00 C ATOM 0 H ALA A 56 -3.235 -2.078 -6.632 1.00 0.00 H new ATOM 0 HA ALA A 56 -5.151 -2.716 -8.674 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -3.191 -3.701 -9.790 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -2.853 -2.059 -9.192 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -2.235 -3.474 -8.306 1.00 0.00 H new ATOM 878 N GLU A 57 -4.076 -5.030 -6.610 1.00 0.00 N ATOM 879 CA GLU A 57 -4.337 -6.367 -6.091 1.00 0.00 C ATOM 880 C GLU A 57 -5.774 -6.483 -5.590 1.00 0.00 C ATOM 881 O GLU A 57 -6.428 -7.503 -5.791 1.00 0.00 O ATOM 882 CB GLU A 57 -3.369 -6.675 -4.948 1.00 0.00 C ATOM 883 CG GLU A 57 -2.036 -7.239 -5.406 1.00 0.00 C ATOM 884 CD GLU A 57 -1.919 -8.725 -5.145 1.00 0.00 C ATOM 885 OE1 GLU A 57 -1.769 -9.117 -3.966 1.00 0.00 O ATOM 886 OE2 GLU A 57 -1.989 -9.507 -6.111 1.00 0.00 O ATOM 0 H GLU A 57 -3.390 -4.500 -6.072 1.00 0.00 H new ATOM 0 HA GLU A 57 -4.192 -7.085 -6.898 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -3.190 -5.762 -4.380 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -3.839 -7.386 -4.268 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -1.911 -7.049 -6.472 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -1.228 -6.718 -4.892 1.00 0.00 H new