USER MOD reduce.3.24.130724 H: found=0, std=0, add=445, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 446 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 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 CYS SG : rot 180:sc= -0.535 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot -150:sc= 1.28 USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=-0.0014) USER MOD Single : A 20 ASN : amide:sc= -0.464 K(o=-0.46,f=-1.4) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot -73:sc= 0.185 USER MOD Single : A 36 ASN : amide:sc= -0.167 X(o=-0.17,f=-0.023) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 CYS SG : rot 180:sc= 0 USER MOD Single : A 50 ASN : amide:sc= -0.0259 X(o=-0.026,f=-0.05) USER MOD Single : A 59 ASN : amide:sc= -0.139 K(o=-0.14,f=-0.86) USER MOD Single : A 62 LYS NZ :NH3+ -164:sc= -0.013 (180deg=-0.194) USER MOD ----------------------------------------------------------------- ATOM 66 N ASP A 8 3.333 -7.278 -0.442 1.00 0.00 N ATOM 67 CA ASP A 8 4.193 -6.470 -1.299 1.00 0.00 C ATOM 68 C ASP A 8 4.839 -5.337 -0.507 1.00 0.00 C ATOM 69 O ASP A 8 4.154 -4.437 -0.020 1.00 0.00 O ATOM 70 CB ASP A 8 3.390 -5.898 -2.469 1.00 0.00 C ATOM 71 CG ASP A 8 3.392 -6.815 -3.675 1.00 0.00 C ATOM 72 OD1 ASP A 8 4.397 -7.529 -3.878 1.00 0.00 O ATOM 73 OD2 ASP A 8 2.387 -6.821 -4.417 1.00 0.00 O ATOM 0 HA ASP A 8 4.982 -7.112 -1.690 1.00 0.00 H new ATOM 0 HB2 ASP A 8 2.362 -5.724 -2.150 1.00 0.00 H new ATOM 0 HB3 ASP A 8 3.804 -4.930 -2.751 1.00 0.00 H new ATOM 78 N TYR A 9 6.160 -5.389 -0.382 1.00 0.00 N ATOM 79 CA TYR A 9 6.899 -4.369 0.353 1.00 0.00 C ATOM 80 C TYR A 9 7.255 -3.194 -0.553 1.00 0.00 C ATOM 81 O TYR A 9 7.824 -3.377 -1.630 1.00 0.00 O ATOM 82 CB TYR A 9 8.171 -4.967 0.956 1.00 0.00 C ATOM 83 CG TYR A 9 7.978 -5.523 2.349 1.00 0.00 C ATOM 84 CD1 TYR A 9 6.845 -6.259 2.673 1.00 0.00 C ATOM 85 CD2 TYR A 9 8.929 -5.313 3.340 1.00 0.00 C ATOM 86 CE1 TYR A 9 6.665 -6.769 3.945 1.00 0.00 C ATOM 87 CE2 TYR A 9 8.757 -5.820 4.614 1.00 0.00 C ATOM 88 CZ TYR A 9 7.623 -6.547 4.911 1.00 0.00 C ATOM 89 OH TYR A 9 7.447 -7.054 6.178 1.00 0.00 O ATOM 0 H TYR A 9 6.741 -6.126 -0.780 1.00 0.00 H new ATOM 0 HA TYR A 9 6.261 -4.003 1.157 1.00 0.00 H new ATOM 0 HB2 TYR A 9 8.533 -5.762 0.304 1.00 0.00 H new ATOM 0 HB3 TYR A 9 8.945 -4.200 0.984 1.00 0.00 H new ATOM 0 HD1 TYR A 9 6.093 -6.436 1.919 1.00 0.00 H new ATOM 0 HD2 TYR A 9 9.818 -4.744 3.111 1.00 0.00 H new ATOM 0 HE1 TYR A 9 5.778 -7.339 4.181 1.00 0.00 H new ATOM 0 HE2 TYR A 9 9.506 -5.648 5.373 1.00 0.00 H new ATOM 0 HH TYR A 9 8.213 -6.809 6.738 1.00 0.00 H new ATOM 99 N CYS A 10 6.917 -1.989 -0.108 1.00 0.00 N ATOM 100 CA CYS A 10 7.200 -0.783 -0.877 1.00 0.00 C ATOM 101 C CYS A 10 7.994 0.219 -0.045 1.00 0.00 C ATOM 102 O CYS A 10 7.600 0.569 1.067 1.00 0.00 O ATOM 103 CB CYS A 10 5.897 -0.144 -1.361 1.00 0.00 C ATOM 104 SG CYS A 10 4.876 -1.232 -2.381 1.00 0.00 S ATOM 0 H CYS A 10 6.447 -1.821 0.781 1.00 0.00 H new ATOM 0 HA CYS A 10 7.800 -1.066 -1.742 1.00 0.00 H new ATOM 0 HB2 CYS A 10 5.317 0.174 -0.495 1.00 0.00 H new ATOM 0 HB3 CYS A 10 6.135 0.754 -1.932 1.00 0.00 H new ATOM 0 HG CYS A 10 3.796 -0.603 -2.740 1.00 0.00 H new ATOM 110 N LYS A 11 9.116 0.676 -0.591 1.00 0.00 N ATOM 111 CA LYS A 11 9.967 1.637 0.100 1.00 0.00 C ATOM 112 C LYS A 11 9.510 3.066 -0.177 1.00 0.00 C ATOM 113 O LYS A 11 9.315 3.454 -1.328 1.00 0.00 O ATOM 114 CB LYS A 11 11.424 1.464 -0.335 1.00 0.00 C ATOM 115 CG LYS A 11 12.378 2.442 0.330 1.00 0.00 C ATOM 116 CD LYS A 11 13.778 1.864 0.446 1.00 0.00 C ATOM 117 CE LYS A 11 14.770 2.902 0.947 1.00 0.00 C ATOM 118 NZ LYS A 11 14.642 3.130 2.413 1.00 0.00 N ATOM 0 H LYS A 11 9.457 0.396 -1.511 1.00 0.00 H new ATOM 0 HA LYS A 11 9.889 1.450 1.171 1.00 0.00 H new ATOM 0 HB2 LYS A 11 11.744 0.447 -0.109 1.00 0.00 H new ATOM 0 HB3 LYS A 11 11.488 1.585 -1.416 1.00 0.00 H new ATOM 0 HG2 LYS A 11 12.412 3.367 -0.246 1.00 0.00 H new ATOM 0 HG3 LYS A 11 12.006 2.697 1.322 1.00 0.00 H new ATOM 0 HD2 LYS A 11 13.766 1.013 1.126 1.00 0.00 H new ATOM 0 HD3 LYS A 11 14.100 1.491 -0.526 1.00 0.00 H new ATOM 0 HE2 LYS A 11 15.784 2.575 0.718 1.00 0.00 H new ATOM 0 HE3 LYS A 11 14.610 3.842 0.418 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 15.335 3.844 2.715 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 13.682 3.466 2.630 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 14.819 2.239 2.920 1.00 0.00 H new ATOM 132 N VAL A 12 9.341 3.845 0.887 1.00 0.00 N ATOM 133 CA VAL A 12 8.910 5.231 0.759 1.00 0.00 C ATOM 134 C VAL A 12 10.096 6.155 0.503 1.00 0.00 C ATOM 135 O VAL A 12 10.946 6.345 1.373 1.00 0.00 O ATOM 136 CB VAL A 12 8.166 5.707 2.021 1.00 0.00 C ATOM 137 CG1 VAL A 12 7.798 7.178 1.902 1.00 0.00 C ATOM 138 CG2 VAL A 12 6.928 4.856 2.262 1.00 0.00 C ATOM 0 H VAL A 12 9.496 3.539 1.848 1.00 0.00 H new ATOM 0 HA VAL A 12 8.230 5.273 -0.092 1.00 0.00 H new ATOM 0 HB VAL A 12 8.830 5.592 2.878 1.00 0.00 H new ATOM 0 HG11 VAL A 12 7.273 7.496 2.803 1.00 0.00 H new ATOM 0 HG12 VAL A 12 8.704 7.771 1.782 1.00 0.00 H new ATOM 0 HG13 VAL A 12 7.152 7.323 1.036 1.00 0.00 H new ATOM 0 HG21 VAL A 12 6.415 5.206 3.157 1.00 0.00 H new ATOM 0 HG22 VAL A 12 6.259 4.936 1.405 1.00 0.00 H new ATOM 0 HG23 VAL A 12 7.222 3.815 2.396 1.00 0.00 H new ATOM 148 N ILE A 13 10.145 6.726 -0.696 1.00 0.00 N ATOM 149 CA ILE A 13 11.227 7.631 -1.065 1.00 0.00 C ATOM 150 C ILE A 13 10.767 9.085 -1.018 1.00 0.00 C ATOM 151 O ILE A 13 11.570 9.994 -0.805 1.00 0.00 O ATOM 152 CB ILE A 13 11.764 7.320 -2.475 1.00 0.00 C ATOM 153 CG1 ILE A 13 10.629 7.377 -3.500 1.00 0.00 C ATOM 154 CG2 ILE A 13 12.437 5.956 -2.496 1.00 0.00 C ATOM 155 CD1 ILE A 13 9.982 6.034 -3.760 1.00 0.00 C ATOM 0 H ILE A 13 9.449 6.578 -1.427 1.00 0.00 H new ATOM 0 HA ILE A 13 12.026 7.481 -0.339 1.00 0.00 H new ATOM 0 HB ILE A 13 12.506 8.073 -2.740 1.00 0.00 H new ATOM 0 HG12 ILE A 13 9.869 8.076 -3.150 1.00 0.00 H new ATOM 0 HG13 ILE A 13 11.017 7.772 -4.439 1.00 0.00 H new ATOM 0 HG21 ILE A 13 12.811 5.750 -3.499 1.00 0.00 H new ATOM 0 HG22 ILE A 13 13.268 5.949 -1.790 1.00 0.00 H new ATOM 0 HG23 ILE A 13 11.715 5.190 -2.214 1.00 0.00 H new ATOM 0 HD11 ILE A 13 9.187 6.150 -4.496 1.00 0.00 H new ATOM 0 HD12 ILE A 13 10.729 5.337 -4.140 1.00 0.00 H new ATOM 0 HD13 ILE A 13 9.563 5.646 -2.831 1.00 0.00 H new ATOM 167 N PHE A 14 9.470 9.296 -1.215 1.00 0.00 N ATOM 168 CA PHE A 14 8.903 10.640 -1.193 1.00 0.00 C ATOM 169 C PHE A 14 7.985 10.823 0.012 1.00 0.00 C ATOM 170 O PHE A 14 7.019 10.085 0.206 1.00 0.00 O ATOM 171 CB PHE A 14 8.129 10.910 -2.485 1.00 0.00 C ATOM 172 CG PHE A 14 9.013 11.191 -3.666 1.00 0.00 C ATOM 173 CD1 PHE A 14 9.763 12.354 -3.725 1.00 0.00 C ATOM 174 CD2 PHE A 14 9.093 10.292 -4.718 1.00 0.00 C ATOM 175 CE1 PHE A 14 10.578 12.616 -4.811 1.00 0.00 C ATOM 176 CE2 PHE A 14 9.906 10.549 -5.805 1.00 0.00 C ATOM 177 CZ PHE A 14 10.649 11.712 -5.853 1.00 0.00 C ATOM 0 H PHE A 14 8.792 8.555 -1.392 1.00 0.00 H new ATOM 0 HA PHE A 14 9.723 11.353 -1.113 1.00 0.00 H new ATOM 0 HB2 PHE A 14 7.500 10.048 -2.709 1.00 0.00 H new ATOM 0 HB3 PHE A 14 7.463 11.759 -2.330 1.00 0.00 H new ATOM 0 HD1 PHE A 14 9.711 13.065 -2.913 1.00 0.00 H new ATOM 0 HD2 PHE A 14 8.514 9.381 -4.688 1.00 0.00 H new ATOM 0 HE1 PHE A 14 11.158 13.526 -4.844 1.00 0.00 H new ATOM 0 HE2 PHE A 14 9.961 9.840 -6.618 1.00 0.00 H new ATOM 0 HZ PHE A 14 11.284 11.914 -6.703 1.00 0.00 H new ATOM 187 N PRO A 15 8.293 11.831 0.842 1.00 0.00 N ATOM 188 CA PRO A 15 7.508 12.136 2.042 1.00 0.00 C ATOM 189 C PRO A 15 6.133 12.702 1.707 1.00 0.00 C ATOM 190 O PRO A 15 5.999 13.558 0.833 1.00 0.00 O ATOM 191 CB PRO A 15 8.357 13.185 2.763 1.00 0.00 C ATOM 192 CG PRO A 15 9.161 13.827 1.686 1.00 0.00 C ATOM 193 CD PRO A 15 9.430 12.751 0.672 1.00 0.00 C ATOM 0 HA PRO A 15 7.310 11.245 2.637 1.00 0.00 H new ATOM 0 HB2 PRO A 15 7.732 13.914 3.278 1.00 0.00 H new ATOM 0 HB3 PRO A 15 8.998 12.726 3.516 1.00 0.00 H new ATOM 0 HG2 PRO A 15 8.618 14.659 1.237 1.00 0.00 H new ATOM 0 HG3 PRO A 15 10.092 14.231 2.083 1.00 0.00 H new ATOM 0 HD2 PRO A 15 9.473 13.154 -0.340 1.00 0.00 H new ATOM 0 HD3 PRO A 15 10.382 12.253 0.857 1.00 0.00 H new ATOM 201 N TYR A 16 5.113 12.218 2.407 1.00 0.00 N ATOM 202 CA TYR A 16 3.746 12.675 2.182 1.00 0.00 C ATOM 203 C TYR A 16 3.009 12.859 3.505 1.00 0.00 C ATOM 204 O TYR A 16 3.146 12.050 4.422 1.00 0.00 O ATOM 205 CB TYR A 16 2.992 11.679 1.300 1.00 0.00 C ATOM 206 CG TYR A 16 1.582 12.112 0.967 1.00 0.00 C ATOM 207 CD1 TYR A 16 1.346 13.163 0.089 1.00 0.00 C ATOM 208 CD2 TYR A 16 0.486 11.471 1.531 1.00 0.00 C ATOM 209 CE1 TYR A 16 0.059 13.563 -0.217 1.00 0.00 C ATOM 210 CE2 TYR A 16 -0.804 11.863 1.229 1.00 0.00 C ATOM 211 CZ TYR A 16 -1.012 12.909 0.355 1.00 0.00 C ATOM 212 OH TYR A 16 -2.295 13.303 0.053 1.00 0.00 O ATOM 0 H TYR A 16 5.206 11.510 3.135 1.00 0.00 H new ATOM 0 HA TYR A 16 3.791 13.639 1.674 1.00 0.00 H new ATOM 0 HB2 TYR A 16 3.547 11.534 0.373 1.00 0.00 H new ATOM 0 HB3 TYR A 16 2.957 10.713 1.805 1.00 0.00 H new ATOM 0 HD1 TYR A 16 2.183 13.676 -0.362 1.00 0.00 H new ATOM 0 HD2 TYR A 16 0.645 10.652 2.217 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -0.107 14.383 -0.900 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -1.645 11.353 1.675 1.00 0.00 H new ATOM 0 HH TYR A 16 -2.881 13.125 0.818 1.00 0.00 H new ATOM 222 N GLU A 17 2.226 13.930 3.595 1.00 0.00 N ATOM 223 CA GLU A 17 1.467 14.221 4.805 1.00 0.00 C ATOM 224 C GLU A 17 -0.021 13.957 4.591 1.00 0.00 C ATOM 225 O GLU A 17 -0.685 14.664 3.834 1.00 0.00 O ATOM 226 CB GLU A 17 1.681 15.675 5.231 1.00 0.00 C ATOM 227 CG GLU A 17 0.857 16.083 6.441 1.00 0.00 C ATOM 228 CD GLU A 17 1.329 17.386 7.055 1.00 0.00 C ATOM 229 OE1 GLU A 17 2.249 17.346 7.899 1.00 0.00 O ATOM 230 OE2 GLU A 17 0.778 18.447 6.692 1.00 0.00 O ATOM 0 H GLU A 17 2.101 14.610 2.845 1.00 0.00 H new ATOM 0 HA GLU A 17 1.826 13.561 5.595 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.737 15.828 5.453 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.433 16.330 4.396 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -0.188 16.181 6.148 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.905 15.294 7.191 1.00 0.00 H new ATOM 237 N ALA A 18 -0.536 12.932 5.263 1.00 0.00 N ATOM 238 CA ALA A 18 -1.944 12.574 5.148 1.00 0.00 C ATOM 239 C ALA A 18 -2.842 13.739 5.552 1.00 0.00 C ATOM 240 O ALA A 18 -2.582 14.417 6.545 1.00 0.00 O ATOM 241 CB ALA A 18 -2.249 11.350 5.999 1.00 0.00 C ATOM 0 H ALA A 18 0.001 12.335 5.892 1.00 0.00 H new ATOM 0 HA ALA A 18 -2.149 12.337 4.104 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -3.304 11.094 5.903 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.640 10.511 5.661 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -2.021 11.567 7.043 1.00 0.00 H new ATOM 247 N GLN A 19 -3.896 13.964 4.775 1.00 0.00 N ATOM 248 CA GLN A 19 -4.831 15.049 5.052 1.00 0.00 C ATOM 249 C GLN A 19 -5.889 14.611 6.060 1.00 0.00 C ATOM 250 O GLN A 19 -6.166 15.317 7.029 1.00 0.00 O ATOM 251 CB GLN A 19 -5.502 15.515 3.759 1.00 0.00 C ATOM 252 CG GLN A 19 -6.595 16.548 3.980 1.00 0.00 C ATOM 253 CD GLN A 19 -6.042 17.933 4.252 1.00 0.00 C ATOM 254 OE1 GLN A 19 -5.356 18.517 3.413 1.00 0.00 O ATOM 255 NE2 GLN A 19 -6.338 18.468 5.432 1.00 0.00 N ATOM 0 H GLN A 19 -4.124 13.410 3.949 1.00 0.00 H new ATOM 0 HA GLN A 19 -4.269 15.879 5.480 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -4.745 15.935 3.097 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -5.928 14.651 3.248 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -7.239 16.584 3.101 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -7.218 16.238 4.819 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -6.910 17.949 6.098 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -5.993 19.398 5.671 1.00 0.00 H new ATOM 264 N ASN A 20 -6.476 13.443 5.824 1.00 0.00 N ATOM 265 CA ASN A 20 -7.505 12.911 6.711 1.00 0.00 C ATOM 266 C ASN A 20 -7.211 11.460 7.077 1.00 0.00 C ATOM 267 O ASN A 20 -6.315 10.835 6.508 1.00 0.00 O ATOM 268 CB ASN A 20 -8.880 13.014 6.049 1.00 0.00 C ATOM 269 CG ASN A 20 -9.175 14.412 5.541 1.00 0.00 C ATOM 270 OD1 ASN A 20 -8.919 15.401 6.228 1.00 0.00 O ATOM 271 ND2 ASN A 20 -9.717 14.500 4.332 1.00 0.00 N ATOM 0 H ASN A 20 -6.257 12.846 5.026 1.00 0.00 H new ATOM 0 HA ASN A 20 -7.504 13.504 7.625 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -8.934 12.310 5.219 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -9.648 12.721 6.765 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -9.938 15.414 3.938 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -9.912 13.653 3.798 1.00 0.00 H new ATOM 278 N ASP A 21 -7.971 10.930 8.029 1.00 0.00 N ATOM 279 CA ASP A 21 -7.793 9.551 8.470 1.00 0.00 C ATOM 280 C ASP A 21 -7.631 8.615 7.276 1.00 0.00 C ATOM 281 O ASP A 21 -6.786 7.720 7.287 1.00 0.00 O ATOM 282 CB ASP A 21 -8.984 9.109 9.323 1.00 0.00 C ATOM 283 CG ASP A 21 -8.703 7.834 10.092 1.00 0.00 C ATOM 284 OD1 ASP A 21 -8.043 6.935 9.530 1.00 0.00 O ATOM 285 OD2 ASP A 21 -9.143 7.734 11.257 1.00 0.00 O ATOM 0 H ASP A 21 -8.716 11.434 8.510 1.00 0.00 H new ATOM 0 HA ASP A 21 -6.886 9.502 9.072 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -9.240 9.904 10.024 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -9.852 8.959 8.680 1.00 0.00 H new ATOM 290 N ASP A 22 -8.447 8.827 6.250 1.00 0.00 N ATOM 291 CA ASP A 22 -8.394 8.003 5.048 1.00 0.00 C ATOM 292 C ASP A 22 -6.965 7.898 4.524 1.00 0.00 C ATOM 293 O ASP A 22 -6.486 6.807 4.216 1.00 0.00 O ATOM 294 CB ASP A 22 -9.306 8.582 3.966 1.00 0.00 C ATOM 295 CG ASP A 22 -10.757 8.641 4.402 1.00 0.00 C ATOM 296 OD1 ASP A 22 -11.337 7.570 4.679 1.00 0.00 O ATOM 297 OD2 ASP A 22 -11.313 9.757 4.467 1.00 0.00 O ATOM 0 H ASP A 22 -9.153 9.563 6.226 1.00 0.00 H new ATOM 0 HA ASP A 22 -8.741 7.003 5.307 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -8.966 9.585 3.707 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -9.225 7.975 3.064 1.00 0.00 H new ATOM 302 N GLU A 23 -6.292 9.039 4.423 1.00 0.00 N ATOM 303 CA GLU A 23 -4.918 9.075 3.934 1.00 0.00 C ATOM 304 C GLU A 23 -3.946 8.593 5.007 1.00 0.00 C ATOM 305 O GLU A 23 -4.173 8.791 6.201 1.00 0.00 O ATOM 306 CB GLU A 23 -4.547 10.492 3.492 1.00 0.00 C ATOM 307 CG GLU A 23 -5.460 11.052 2.414 1.00 0.00 C ATOM 308 CD GLU A 23 -5.029 12.427 1.941 1.00 0.00 C ATOM 309 OE1 GLU A 23 -3.833 12.756 2.085 1.00 0.00 O ATOM 310 OE2 GLU A 23 -5.888 13.173 1.427 1.00 0.00 O ATOM 0 H GLU A 23 -6.675 9.951 4.673 1.00 0.00 H new ATOM 0 HA GLU A 23 -4.847 8.405 3.077 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -4.574 11.153 4.359 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -3.521 10.492 3.123 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -5.476 10.368 1.565 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -6.479 11.107 2.798 1.00 0.00 H new ATOM 317 N LEU A 24 -2.862 7.960 4.573 1.00 0.00 N ATOM 318 CA LEU A 24 -1.853 7.449 5.495 1.00 0.00 C ATOM 319 C LEU A 24 -0.610 8.332 5.486 1.00 0.00 C ATOM 320 O LEU A 24 -0.288 8.960 4.476 1.00 0.00 O ATOM 321 CB LEU A 24 -1.477 6.014 5.126 1.00 0.00 C ATOM 322 CG LEU A 24 -0.272 5.426 5.861 1.00 0.00 C ATOM 323 CD1 LEU A 24 -0.703 4.806 7.181 1.00 0.00 C ATOM 324 CD2 LEU A 24 0.433 4.395 4.991 1.00 0.00 C ATOM 0 H LEU A 24 -2.659 7.788 3.588 1.00 0.00 H new ATOM 0 HA LEU A 24 -2.276 7.460 6.500 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -2.339 5.374 5.313 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.278 5.976 4.055 1.00 0.00 H new ATOM 0 HG LEU A 24 0.429 6.233 6.073 1.00 0.00 H new ATOM 0 HD11 LEU A 24 0.168 4.393 7.690 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -1.162 5.570 7.809 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -1.424 4.011 6.991 1.00 0.00 H new ATOM 0 HD21 LEU A 24 1.288 3.987 5.530 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -0.260 3.590 4.747 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.777 4.869 4.071 1.00 0.00 H new ATOM 336 N THR A 25 0.089 8.374 6.616 1.00 0.00 N ATOM 337 CA THR A 25 1.298 9.178 6.738 1.00 0.00 C ATOM 338 C THR A 25 2.546 8.335 6.501 1.00 0.00 C ATOM 339 O THR A 25 2.722 7.284 7.117 1.00 0.00 O ATOM 340 CB THR A 25 1.396 9.840 8.125 1.00 0.00 C ATOM 341 OG1 THR A 25 0.163 10.496 8.443 1.00 0.00 O ATOM 342 CG2 THR A 25 2.537 10.845 8.167 1.00 0.00 C ATOM 0 H THR A 25 -0.162 7.860 7.460 1.00 0.00 H new ATOM 0 HA THR A 25 1.238 9.955 5.976 1.00 0.00 H new ATOM 0 HB THR A 25 1.593 9.061 8.861 1.00 0.00 H new ATOM 0 HG1 THR A 25 0.233 10.913 9.327 1.00 0.00 H new ATOM 0 HG21 THR A 25 2.586 11.299 9.157 1.00 0.00 H new ATOM 0 HG22 THR A 25 3.478 10.337 7.954 1.00 0.00 H new ATOM 0 HG23 THR A 25 2.367 11.620 7.420 1.00 0.00 H new ATOM 350 N ILE A 26 3.409 8.802 5.605 1.00 0.00 N ATOM 351 CA ILE A 26 4.641 8.091 5.289 1.00 0.00 C ATOM 352 C ILE A 26 5.820 9.053 5.182 1.00 0.00 C ATOM 353 O ILE A 26 5.688 10.158 4.654 1.00 0.00 O ATOM 354 CB ILE A 26 4.515 7.304 3.971 1.00 0.00 C ATOM 355 CG1 ILE A 26 4.279 8.261 2.801 1.00 0.00 C ATOM 356 CG2 ILE A 26 3.387 6.288 4.068 1.00 0.00 C ATOM 357 CD1 ILE A 26 4.225 7.570 1.457 1.00 0.00 C ATOM 0 H ILE A 26 3.277 9.670 5.085 1.00 0.00 H new ATOM 0 HA ILE A 26 4.819 7.391 6.106 1.00 0.00 H new ATOM 0 HB ILE A 26 5.447 6.767 3.794 1.00 0.00 H new ATOM 0 HG12 ILE A 26 3.343 8.796 2.963 1.00 0.00 H new ATOM 0 HG13 ILE A 26 5.074 9.006 2.786 1.00 0.00 H new ATOM 0 HG21 ILE A 26 3.310 5.739 3.129 1.00 0.00 H new ATOM 0 HG22 ILE A 26 3.594 5.591 4.880 1.00 0.00 H new ATOM 0 HG23 ILE A 26 2.448 6.805 4.264 1.00 0.00 H new ATOM 0 HD11 ILE A 26 4.055 8.309 0.674 1.00 0.00 H new ATOM 0 HD12 ILE A 26 5.169 7.057 1.273 1.00 0.00 H new ATOM 0 HD13 ILE A 26 3.412 6.844 1.453 1.00 0.00 H new ATOM 369 N LYS A 27 6.972 8.626 5.686 1.00 0.00 N ATOM 370 CA LYS A 27 8.177 9.447 5.645 1.00 0.00 C ATOM 371 C LYS A 27 9.257 8.787 4.795 1.00 0.00 C ATOM 372 O LYS A 27 9.134 7.623 4.414 1.00 0.00 O ATOM 373 CB LYS A 27 8.704 9.687 7.062 1.00 0.00 C ATOM 374 CG LYS A 27 7.813 10.589 7.898 1.00 0.00 C ATOM 375 CD LYS A 27 7.949 12.045 7.485 1.00 0.00 C ATOM 376 CE LYS A 27 6.960 12.931 8.227 1.00 0.00 C ATOM 377 NZ LYS A 27 7.365 14.363 8.195 1.00 0.00 N ATOM 0 H LYS A 27 7.097 7.715 6.128 1.00 0.00 H new ATOM 0 HA LYS A 27 7.918 10.404 5.193 1.00 0.00 H new ATOM 0 HB2 LYS A 27 8.812 8.727 7.568 1.00 0.00 H new ATOM 0 HB3 LYS A 27 9.699 10.129 7.001 1.00 0.00 H new ATOM 0 HG2 LYS A 27 6.774 10.275 7.792 1.00 0.00 H new ATOM 0 HG3 LYS A 27 8.072 10.483 8.951 1.00 0.00 H new ATOM 0 HD2 LYS A 27 8.965 12.387 7.683 1.00 0.00 H new ATOM 0 HD3 LYS A 27 7.786 12.136 6.411 1.00 0.00 H new ATOM 0 HE2 LYS A 27 5.971 12.823 7.781 1.00 0.00 H new ATOM 0 HE3 LYS A 27 6.881 12.599 9.262 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 6.665 14.933 8.711 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 8.297 14.470 8.643 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 7.416 14.687 7.208 1.00 0.00 H new ATOM 391 N GLU A 28 10.314 9.538 4.501 1.00 0.00 N ATOM 392 CA GLU A 28 11.416 9.023 3.696 1.00 0.00 C ATOM 393 C GLU A 28 12.259 8.035 4.496 1.00 0.00 C ATOM 394 O GLU A 28 12.875 8.396 5.498 1.00 0.00 O ATOM 395 CB GLU A 28 12.294 10.174 3.199 1.00 0.00 C ATOM 396 CG GLU A 28 13.202 9.790 2.043 1.00 0.00 C ATOM 397 CD GLU A 28 14.422 10.684 1.938 1.00 0.00 C ATOM 398 OE1 GLU A 28 14.248 11.918 1.859 1.00 0.00 O ATOM 399 OE2 GLU A 28 15.551 10.150 1.935 1.00 0.00 O ATOM 0 H GLU A 28 10.430 10.504 4.808 1.00 0.00 H new ATOM 0 HA GLU A 28 10.993 8.501 2.838 1.00 0.00 H new ATOM 0 HB2 GLU A 28 11.654 11.000 2.889 1.00 0.00 H new ATOM 0 HB3 GLU A 28 12.905 10.537 4.025 1.00 0.00 H new ATOM 0 HG2 GLU A 28 13.524 8.756 2.166 1.00 0.00 H new ATOM 0 HG3 GLU A 28 12.639 9.840 1.111 1.00 0.00 H new ATOM 406 N GLY A 29 12.281 6.784 4.046 1.00 0.00 N ATOM 407 CA GLY A 29 13.050 5.762 4.731 1.00 0.00 C ATOM 408 C GLY A 29 12.177 4.821 5.537 1.00 0.00 C ATOM 409 O GLY A 29 12.526 4.444 6.655 1.00 0.00 O ATOM 0 H GLY A 29 11.780 6.460 3.219 1.00 0.00 H new ATOM 0 HA2 GLY A 29 13.618 5.188 3.999 1.00 0.00 H new ATOM 0 HA3 GLY A 29 13.773 6.239 5.393 1.00 0.00 H new ATOM 413 N ASP A 30 11.037 4.443 4.969 1.00 0.00 N ATOM 414 CA ASP A 30 10.110 3.541 5.643 1.00 0.00 C ATOM 415 C ASP A 30 9.366 2.672 4.633 1.00 0.00 C ATOM 416 O ASP A 30 8.858 3.169 3.627 1.00 0.00 O ATOM 417 CB ASP A 30 9.110 4.337 6.483 1.00 0.00 C ATOM 418 CG ASP A 30 9.784 5.132 7.584 1.00 0.00 C ATOM 419 OD1 ASP A 30 10.429 6.154 7.268 1.00 0.00 O ATOM 420 OD2 ASP A 30 9.667 4.732 8.762 1.00 0.00 O ATOM 0 H ASP A 30 10.733 4.747 4.044 1.00 0.00 H new ATOM 0 HA ASP A 30 10.688 2.890 6.300 1.00 0.00 H new ATOM 0 HB2 ASP A 30 8.555 5.016 5.836 1.00 0.00 H new ATOM 0 HB3 ASP A 30 8.385 3.653 6.924 1.00 0.00 H new ATOM 425 N ILE A 31 9.308 1.373 4.907 1.00 0.00 N ATOM 426 CA ILE A 31 8.626 0.437 4.023 1.00 0.00 C ATOM 427 C ILE A 31 7.207 0.157 4.506 1.00 0.00 C ATOM 428 O ILE A 31 6.984 -0.114 5.686 1.00 0.00 O ATOM 429 CB ILE A 31 9.392 -0.896 3.916 1.00 0.00 C ATOM 430 CG1 ILE A 31 10.749 -0.676 3.245 1.00 0.00 C ATOM 431 CG2 ILE A 31 8.572 -1.918 3.143 1.00 0.00 C ATOM 432 CD1 ILE A 31 11.819 -0.181 4.193 1.00 0.00 C ATOM 0 H ILE A 31 9.725 0.945 5.734 1.00 0.00 H new ATOM 0 HA ILE A 31 8.586 0.905 3.039 1.00 0.00 H new ATOM 0 HB ILE A 31 9.563 -1.282 4.921 1.00 0.00 H new ATOM 0 HG12 ILE A 31 11.079 -1.612 2.795 1.00 0.00 H new ATOM 0 HG13 ILE A 31 10.632 0.043 2.434 1.00 0.00 H new ATOM 0 HG21 ILE A 31 9.127 -2.854 3.076 1.00 0.00 H new ATOM 0 HG22 ILE A 31 7.628 -2.092 3.659 1.00 0.00 H new ATOM 0 HG23 ILE A 31 8.373 -1.541 2.140 1.00 0.00 H new ATOM 0 HD11 ILE A 31 12.754 -0.047 3.649 1.00 0.00 H new ATOM 0 HD12 ILE A 31 11.511 0.771 4.624 1.00 0.00 H new ATOM 0 HD13 ILE A 31 11.964 -0.910 4.990 1.00 0.00 H new ATOM 444 N VAL A 32 6.251 0.222 3.585 1.00 0.00 N ATOM 445 CA VAL A 32 4.853 -0.027 3.916 1.00 0.00 C ATOM 446 C VAL A 32 4.324 -1.253 3.181 1.00 0.00 C ATOM 447 O VAL A 32 4.431 -1.353 1.958 1.00 0.00 O ATOM 448 CB VAL A 32 3.969 1.186 3.569 1.00 0.00 C ATOM 449 CG1 VAL A 32 2.512 0.895 3.892 1.00 0.00 C ATOM 450 CG2 VAL A 32 4.451 2.425 4.309 1.00 0.00 C ATOM 0 H VAL A 32 6.419 0.445 2.604 1.00 0.00 H new ATOM 0 HA VAL A 32 4.809 -0.204 4.991 1.00 0.00 H new ATOM 0 HB VAL A 32 4.047 1.377 2.499 1.00 0.00 H new ATOM 0 HG11 VAL A 32 1.903 1.763 3.640 1.00 0.00 H new ATOM 0 HG12 VAL A 32 2.175 0.035 3.312 1.00 0.00 H new ATOM 0 HG13 VAL A 32 2.411 0.677 4.955 1.00 0.00 H new ATOM 0 HG21 VAL A 32 3.815 3.272 4.052 1.00 0.00 H new ATOM 0 HG22 VAL A 32 4.404 2.248 5.384 1.00 0.00 H new ATOM 0 HG23 VAL A 32 5.480 2.643 4.022 1.00 0.00 H new ATOM 460 N THR A 33 3.752 -2.187 3.935 1.00 0.00 N ATOM 461 CA THR A 33 3.206 -3.408 3.356 1.00 0.00 C ATOM 462 C THR A 33 1.936 -3.122 2.564 1.00 0.00 C ATOM 463 O THR A 33 0.998 -2.509 3.076 1.00 0.00 O ATOM 464 CB THR A 33 2.895 -4.455 4.443 1.00 0.00 C ATOM 465 OG1 THR A 33 4.094 -4.802 5.146 1.00 0.00 O ATOM 466 CG2 THR A 33 2.281 -5.704 3.831 1.00 0.00 C ATOM 0 H THR A 33 3.655 -2.121 4.948 1.00 0.00 H new ATOM 0 HA THR A 33 3.967 -3.806 2.685 1.00 0.00 H new ATOM 0 HB THR A 33 2.178 -4.021 5.140 1.00 0.00 H new ATOM 0 HG1 THR A 33 4.661 -5.358 4.571 1.00 0.00 H new ATOM 0 HG21 THR A 33 2.070 -6.429 4.617 1.00 0.00 H new ATOM 0 HG22 THR A 33 1.354 -5.441 3.321 1.00 0.00 H new ATOM 0 HG23 THR A 33 2.978 -6.139 3.115 1.00 0.00 H new ATOM 474 N LEU A 34 1.910 -3.569 1.314 1.00 0.00 N ATOM 475 CA LEU A 34 0.753 -3.361 0.450 1.00 0.00 C ATOM 476 C LEU A 34 -0.407 -4.259 0.869 1.00 0.00 C ATOM 477 O LEU A 34 -0.344 -5.480 0.722 1.00 0.00 O ATOM 478 CB LEU A 34 1.125 -3.635 -1.008 1.00 0.00 C ATOM 479 CG LEU A 34 0.358 -2.830 -2.059 1.00 0.00 C ATOM 480 CD1 LEU A 34 0.687 -1.350 -1.941 1.00 0.00 C ATOM 481 CD2 LEU A 34 0.676 -3.340 -3.457 1.00 0.00 C ATOM 0 H LEU A 34 2.677 -4.078 0.875 1.00 0.00 H new ATOM 0 HA LEU A 34 0.438 -2.322 0.549 1.00 0.00 H new ATOM 0 HB2 LEU A 34 2.190 -3.438 -1.134 1.00 0.00 H new ATOM 0 HB3 LEU A 34 0.972 -4.695 -1.208 1.00 0.00 H new ATOM 0 HG LEU A 34 -0.710 -2.959 -1.881 1.00 0.00 H new ATOM 0 HD11 LEU A 34 0.133 -0.793 -2.696 1.00 0.00 H new ATOM 0 HD12 LEU A 34 0.408 -0.993 -0.949 1.00 0.00 H new ATOM 0 HD13 LEU A 34 1.756 -1.202 -2.093 1.00 0.00 H new ATOM 0 HD21 LEU A 34 0.122 -2.756 -4.192 1.00 0.00 H new ATOM 0 HD22 LEU A 34 1.745 -3.241 -3.646 1.00 0.00 H new ATOM 0 HD23 LEU A 34 0.389 -4.389 -3.536 1.00 0.00 H new ATOM 493 N ILE A 35 -1.465 -3.646 1.388 1.00 0.00 N ATOM 494 CA ILE A 35 -2.640 -4.389 1.824 1.00 0.00 C ATOM 495 C ILE A 35 -3.506 -4.795 0.637 1.00 0.00 C ATOM 496 O ILE A 35 -3.712 -5.981 0.382 1.00 0.00 O ATOM 497 CB ILE A 35 -3.493 -3.568 2.809 1.00 0.00 C ATOM 498 CG1 ILE A 35 -2.704 -3.288 4.090 1.00 0.00 C ATOM 499 CG2 ILE A 35 -4.788 -4.300 3.128 1.00 0.00 C ATOM 500 CD1 ILE A 35 -2.265 -4.540 4.815 1.00 0.00 C ATOM 0 H ILE A 35 -1.532 -2.636 1.517 1.00 0.00 H new ATOM 0 HA ILE A 35 -2.276 -5.284 2.329 1.00 0.00 H new ATOM 0 HB ILE A 35 -3.743 -2.615 2.342 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -1.824 -2.694 3.843 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -3.317 -2.686 4.760 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -5.379 -3.706 3.825 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -5.355 -4.453 2.210 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -4.559 -5.266 3.578 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -1.711 -4.265 5.713 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -3.141 -5.125 5.094 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -1.625 -5.133 4.162 1.00 0.00 H new ATOM 512 N ASN A 36 -4.009 -3.802 -0.089 1.00 0.00 N ATOM 513 CA ASN A 36 -4.852 -4.056 -1.252 1.00 0.00 C ATOM 514 C ASN A 36 -4.468 -3.142 -2.412 1.00 0.00 C ATOM 515 O ASN A 36 -4.060 -1.999 -2.208 1.00 0.00 O ATOM 516 CB ASN A 36 -6.326 -3.852 -0.894 1.00 0.00 C ATOM 517 CG ASN A 36 -7.251 -4.693 -1.752 1.00 0.00 C ATOM 518 OD1 ASN A 36 -8.149 -4.170 -2.412 1.00 0.00 O ATOM 519 ND2 ASN A 36 -7.036 -6.003 -1.745 1.00 0.00 N ATOM 0 H ASN A 36 -3.848 -2.814 0.107 1.00 0.00 H new ATOM 0 HA ASN A 36 -4.700 -5.090 -1.561 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -6.480 -4.103 0.155 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -6.583 -2.799 -1.011 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -7.627 -6.620 -2.302 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -6.280 -6.393 -1.183 1.00 0.00 H new ATOM 526 N LYS A 37 -4.602 -3.655 -3.630 1.00 0.00 N ATOM 527 CA LYS A 37 -4.271 -2.887 -4.825 1.00 0.00 C ATOM 528 C LYS A 37 -5.342 -1.839 -5.111 1.00 0.00 C ATOM 529 O LYS A 37 -6.440 -1.893 -4.558 1.00 0.00 O ATOM 530 CB LYS A 37 -4.118 -3.818 -6.029 1.00 0.00 C ATOM 531 CG LYS A 37 -2.901 -4.723 -5.947 1.00 0.00 C ATOM 532 CD LYS A 37 -2.462 -5.192 -7.324 1.00 0.00 C ATOM 533 CE LYS A 37 -1.110 -5.888 -7.271 1.00 0.00 C ATOM 534 NZ LYS A 37 -0.842 -6.674 -8.507 1.00 0.00 N ATOM 0 H LYS A 37 -4.938 -4.600 -3.816 1.00 0.00 H new ATOM 0 HA LYS A 37 -3.325 -2.375 -4.648 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -5.013 -4.434 -6.118 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -4.053 -3.217 -6.936 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -2.082 -4.190 -5.465 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -3.130 -5.587 -5.323 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -3.208 -5.874 -7.732 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -2.407 -4.339 -8.000 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -0.324 -5.145 -7.136 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -1.076 -6.550 -6.405 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 0.088 -7.133 -8.432 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -1.578 -7.400 -8.623 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -0.849 -6.039 -9.331 1.00 0.00 H new ATOM 548 N ASP A 38 -5.015 -0.888 -5.980 1.00 0.00 N ATOM 549 CA ASP A 38 -5.950 0.171 -6.342 1.00 0.00 C ATOM 550 C ASP A 38 -6.627 -0.134 -7.675 1.00 0.00 C ATOM 551 O ASP A 38 -6.156 -0.973 -8.444 1.00 0.00 O ATOM 552 CB ASP A 38 -5.226 1.516 -6.419 1.00 0.00 C ATOM 553 CG ASP A 38 -6.134 2.636 -6.886 1.00 0.00 C ATOM 554 OD1 ASP A 38 -7.055 3.009 -6.129 1.00 0.00 O ATOM 555 OD2 ASP A 38 -5.924 3.141 -8.009 1.00 0.00 O ATOM 0 H ASP A 38 -4.110 -0.829 -6.446 1.00 0.00 H new ATOM 0 HA ASP A 38 -6.717 0.224 -5.569 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -4.822 1.765 -5.438 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -4.379 1.431 -7.100 1.00 0.00 H new ATOM 560 N CYS A 39 -7.734 0.550 -7.940 1.00 0.00 N ATOM 561 CA CYS A 39 -8.477 0.351 -9.180 1.00 0.00 C ATOM 562 C CYS A 39 -7.557 0.471 -10.390 1.00 0.00 C ATOM 563 O CYS A 39 -6.452 1.006 -10.292 1.00 0.00 O ATOM 564 CB CYS A 39 -9.615 1.368 -9.286 1.00 0.00 C ATOM 565 SG CYS A 39 -11.162 0.826 -8.523 1.00 0.00 S ATOM 0 H CYS A 39 -8.137 1.247 -7.314 1.00 0.00 H new ATOM 0 HA CYS A 39 -8.898 -0.654 -9.165 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -9.299 2.301 -8.819 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -9.798 1.585 -10.339 1.00 0.00 H new ATOM 0 HG CYS A 39 -12.063 1.753 -8.662 1.00 0.00 H new ATOM 571 N ILE A 40 -8.020 -0.030 -11.530 1.00 0.00 N ATOM 572 CA ILE A 40 -7.238 0.020 -12.760 1.00 0.00 C ATOM 573 C ILE A 40 -6.402 1.294 -12.827 1.00 0.00 C ATOM 574 O ILE A 40 -5.335 1.316 -13.441 1.00 0.00 O ATOM 575 CB ILE A 40 -8.142 -0.053 -14.005 1.00 0.00 C ATOM 576 CG1 ILE A 40 -8.978 -1.334 -13.980 1.00 0.00 C ATOM 577 CG2 ILE A 40 -7.303 0.014 -15.273 1.00 0.00 C ATOM 578 CD1 ILE A 40 -8.148 -2.598 -14.026 1.00 0.00 C ATOM 0 H ILE A 40 -8.932 -0.475 -11.628 1.00 0.00 H new ATOM 0 HA ILE A 40 -6.577 -0.847 -12.750 1.00 0.00 H new ATOM 0 HB ILE A 40 -8.819 0.801 -13.995 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -9.588 -1.342 -13.077 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -9.663 -1.328 -14.828 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -7.956 -0.039 -16.144 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -6.747 0.951 -15.292 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -6.605 -0.823 -15.292 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -8.806 -3.467 -14.005 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -7.557 -2.612 -14.942 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -7.481 -2.627 -13.164 1.00 0.00 H new ATOM 590 N ASP A 41 -6.892 2.351 -12.191 1.00 0.00 N ATOM 591 CA ASP A 41 -6.188 3.629 -12.175 1.00 0.00 C ATOM 592 C ASP A 41 -4.909 3.534 -11.350 1.00 0.00 C ATOM 593 O ASP A 41 -4.939 3.150 -10.181 1.00 0.00 O ATOM 594 CB ASP A 41 -7.093 4.727 -11.614 1.00 0.00 C ATOM 595 CG ASP A 41 -8.325 4.955 -12.467 1.00 0.00 C ATOM 596 OD1 ASP A 41 -8.274 4.646 -13.676 1.00 0.00 O ATOM 597 OD2 ASP A 41 -9.340 5.443 -11.927 1.00 0.00 O ATOM 0 H ASP A 41 -7.774 2.349 -11.679 1.00 0.00 H new ATOM 0 HA ASP A 41 -5.919 3.881 -13.201 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -7.399 4.460 -10.603 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -6.529 5.657 -11.541 1.00 0.00 H new ATOM 602 N VAL A 42 -3.786 3.887 -11.966 1.00 0.00 N ATOM 603 CA VAL A 42 -2.495 3.843 -11.289 1.00 0.00 C ATOM 604 C VAL A 42 -2.205 5.156 -10.572 1.00 0.00 C ATOM 605 O VAL A 42 -2.599 6.227 -11.033 1.00 0.00 O ATOM 606 CB VAL A 42 -1.352 3.547 -12.278 1.00 0.00 C ATOM 607 CG1 VAL A 42 -0.044 3.328 -11.532 1.00 0.00 C ATOM 608 CG2 VAL A 42 -1.692 2.340 -13.139 1.00 0.00 C ATOM 0 H VAL A 42 -3.744 4.207 -12.934 1.00 0.00 H new ATOM 0 HA VAL A 42 -2.549 3.037 -10.557 1.00 0.00 H new ATOM 0 HB VAL A 42 -1.229 4.409 -12.933 1.00 0.00 H new ATOM 0 HG11 VAL A 42 0.752 3.120 -12.247 1.00 0.00 H new ATOM 0 HG12 VAL A 42 0.204 4.224 -10.962 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -0.150 2.483 -10.852 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -0.873 2.145 -13.832 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -1.843 1.469 -12.501 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -2.604 2.540 -13.702 1.00 0.00 H new ATOM 618 N GLY A 43 -1.513 5.067 -9.441 1.00 0.00 N ATOM 619 CA GLY A 43 -1.181 6.256 -8.678 1.00 0.00 C ATOM 620 C GLY A 43 -1.705 6.199 -7.257 1.00 0.00 C ATOM 621 O GLY A 43 -1.340 7.023 -6.419 1.00 0.00 O ATOM 0 H GLY A 43 -1.176 4.192 -9.039 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -0.098 6.380 -8.658 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -1.593 7.132 -9.179 1.00 0.00 H new ATOM 625 N TRP A 44 -2.566 5.224 -6.985 1.00 0.00 N ATOM 626 CA TRP A 44 -3.143 5.064 -5.655 1.00 0.00 C ATOM 627 C TRP A 44 -2.930 3.646 -5.136 1.00 0.00 C ATOM 628 O TRP A 44 -2.924 2.688 -5.908 1.00 0.00 O ATOM 629 CB TRP A 44 -4.637 5.390 -5.683 1.00 0.00 C ATOM 630 CG TRP A 44 -4.933 6.777 -6.168 1.00 0.00 C ATOM 631 CD1 TRP A 44 -5.391 7.133 -7.404 1.00 0.00 C ATOM 632 CD2 TRP A 44 -4.791 7.993 -5.425 1.00 0.00 C ATOM 633 NE1 TRP A 44 -5.541 8.497 -7.476 1.00 0.00 N ATOM 634 CE2 TRP A 44 -5.180 9.048 -6.274 1.00 0.00 C ATOM 635 CE3 TRP A 44 -4.374 8.294 -4.126 1.00 0.00 C ATOM 636 CZ2 TRP A 44 -5.163 10.378 -5.864 1.00 0.00 C ATOM 637 CZ3 TRP A 44 -4.357 9.615 -3.721 1.00 0.00 C ATOM 638 CH2 TRP A 44 -4.750 10.644 -4.587 1.00 0.00 C ATOM 0 H TRP A 44 -2.879 4.533 -7.667 1.00 0.00 H new ATOM 0 HA TRP A 44 -2.639 5.757 -4.982 1.00 0.00 H new ATOM 0 HB2 TRP A 44 -5.146 4.672 -6.325 1.00 0.00 H new ATOM 0 HB3 TRP A 44 -5.047 5.268 -4.680 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -5.604 6.443 -8.207 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -5.868 9.015 -8.291 1.00 0.00 H new ATOM 0 HE3 TRP A 44 -4.070 7.508 -3.450 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -5.465 11.172 -6.531 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -4.035 9.859 -2.719 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -4.726 11.666 -4.240 1.00 0.00 H new ATOM 649 N TRP A 45 -2.755 3.521 -3.826 1.00 0.00 N ATOM 650 CA TRP A 45 -2.541 2.219 -3.204 1.00 0.00 C ATOM 651 C TRP A 45 -2.784 2.287 -1.701 1.00 0.00 C ATOM 652 O TRP A 45 -2.659 3.348 -1.091 1.00 0.00 O ATOM 653 CB TRP A 45 -1.120 1.726 -3.482 1.00 0.00 C ATOM 654 CG TRP A 45 -0.981 1.024 -4.800 1.00 0.00 C ATOM 655 CD1 TRP A 45 -1.977 0.430 -5.520 1.00 0.00 C ATOM 656 CD2 TRP A 45 0.224 0.843 -5.551 1.00 0.00 C ATOM 657 NE1 TRP A 45 -1.464 -0.110 -6.675 1.00 0.00 N ATOM 658 CE2 TRP A 45 -0.116 0.131 -6.718 1.00 0.00 C ATOM 659 CE3 TRP A 45 1.556 1.215 -5.354 1.00 0.00 C ATOM 660 CZ2 TRP A 45 0.829 -0.216 -7.680 1.00 0.00 C ATOM 661 CZ3 TRP A 45 2.493 0.870 -6.309 1.00 0.00 C ATOM 662 CH2 TRP A 45 2.126 0.161 -7.461 1.00 0.00 C ATOM 0 H TRP A 45 -2.757 4.305 -3.173 1.00 0.00 H new ATOM 0 HA TRP A 45 -3.253 1.516 -3.636 1.00 0.00 H new ATOM 0 HB2 TRP A 45 -0.437 2.575 -3.457 1.00 0.00 H new ATOM 0 HB3 TRP A 45 -0.816 1.049 -2.684 1.00 0.00 H new ATOM 0 HD1 TRP A 45 -3.015 0.390 -5.225 1.00 0.00 H new ATOM 0 HE1 TRP A 45 -2.000 -0.609 -7.385 1.00 0.00 H new ATOM 0 HE3 TRP A 45 1.848 1.763 -4.470 1.00 0.00 H new ATOM 0 HZ2 TRP A 45 0.548 -0.763 -8.568 1.00 0.00 H new ATOM 0 HZ3 TRP A 45 3.526 1.151 -6.165 1.00 0.00 H new ATOM 0 HH2 TRP A 45 2.882 -0.093 -8.190 1.00 0.00 H new ATOM 673 N GLU A 46 -3.131 1.148 -1.110 1.00 0.00 N ATOM 674 CA GLU A 46 -3.392 1.080 0.323 1.00 0.00 C ATOM 675 C GLU A 46 -2.397 0.151 1.014 1.00 0.00 C ATOM 676 O GLU A 46 -2.145 -0.960 0.551 1.00 0.00 O ATOM 677 CB GLU A 46 -4.821 0.598 0.582 1.00 0.00 C ATOM 678 CG GLU A 46 -5.427 1.150 1.862 1.00 0.00 C ATOM 679 CD GLU A 46 -6.821 0.614 2.125 1.00 0.00 C ATOM 680 OE1 GLU A 46 -6.991 -0.623 2.119 1.00 0.00 O ATOM 681 OE2 GLU A 46 -7.741 1.431 2.337 1.00 0.00 O ATOM 0 H GLU A 46 -3.238 0.260 -1.601 1.00 0.00 H new ATOM 0 HA GLU A 46 -3.274 2.082 0.735 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -5.450 0.884 -0.261 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -4.825 -0.491 0.628 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -4.781 0.900 2.703 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -5.465 2.238 1.802 1.00 0.00 H new ATOM 688 N GLY A 47 -1.835 0.617 2.126 1.00 0.00 N ATOM 689 CA GLY A 47 -0.874 -0.183 2.862 1.00 0.00 C ATOM 690 C GLY A 47 -0.975 0.024 4.361 1.00 0.00 C ATOM 691 O GLY A 47 -1.693 0.910 4.824 1.00 0.00 O ATOM 0 H GLY A 47 -2.028 1.534 2.530 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -1.031 -1.237 2.632 1.00 0.00 H new ATOM 0 HA3 GLY A 47 0.133 0.069 2.531 1.00 0.00 H new ATOM 695 N GLU A 48 -0.254 -0.795 5.120 1.00 0.00 N ATOM 696 CA GLU A 48 -0.268 -0.698 6.574 1.00 0.00 C ATOM 697 C GLU A 48 1.070 -0.184 7.098 1.00 0.00 C ATOM 698 O GLU A 48 2.127 -0.725 6.770 1.00 0.00 O ATOM 699 CB GLU A 48 -0.582 -2.061 7.196 1.00 0.00 C ATOM 700 CG GLU A 48 -1.281 -1.969 8.542 1.00 0.00 C ATOM 701 CD GLU A 48 -0.307 -1.849 9.698 1.00 0.00 C ATOM 702 OE1 GLU A 48 0.476 -0.876 9.716 1.00 0.00 O ATOM 703 OE2 GLU A 48 -0.328 -2.728 10.585 1.00 0.00 O ATOM 0 H GLU A 48 0.347 -1.533 4.752 1.00 0.00 H new ATOM 0 HA GLU A 48 -1.046 0.011 6.857 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -1.209 -2.629 6.509 1.00 0.00 H new ATOM 0 HB3 GLU A 48 0.347 -2.619 7.316 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -1.948 -1.107 8.543 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -1.902 -2.853 8.686 1.00 0.00 H new ATOM 710 N LEU A 49 1.017 0.863 7.914 1.00 0.00 N ATOM 711 CA LEU A 49 2.224 1.452 8.483 1.00 0.00 C ATOM 712 C LEU A 49 1.990 1.882 9.928 1.00 0.00 C ATOM 713 O LEU A 49 1.203 2.789 10.196 1.00 0.00 O ATOM 714 CB LEU A 49 2.673 2.652 7.648 1.00 0.00 C ATOM 715 CG LEU A 49 4.031 3.252 8.012 1.00 0.00 C ATOM 716 CD1 LEU A 49 5.144 2.247 7.761 1.00 0.00 C ATOM 717 CD2 LEU A 49 4.277 4.531 7.225 1.00 0.00 C ATOM 0 H LEU A 49 0.151 1.322 8.196 1.00 0.00 H new ATOM 0 HA LEU A 49 3.009 0.695 8.470 1.00 0.00 H new ATOM 0 HB2 LEU A 49 2.700 2.351 6.601 1.00 0.00 H new ATOM 0 HB3 LEU A 49 1.918 3.433 7.735 1.00 0.00 H new ATOM 0 HG LEU A 49 4.025 3.498 9.074 1.00 0.00 H new ATOM 0 HD11 LEU A 49 6.103 2.692 8.026 1.00 0.00 H new ATOM 0 HD12 LEU A 49 4.976 1.358 8.370 1.00 0.00 H new ATOM 0 HD13 LEU A 49 5.152 1.969 6.707 1.00 0.00 H new ATOM 0 HD21 LEU A 49 5.248 4.944 7.497 1.00 0.00 H new ATOM 0 HD22 LEU A 49 4.263 4.310 6.158 1.00 0.00 H new ATOM 0 HD23 LEU A 49 3.497 5.256 7.456 1.00 0.00 H new ATOM 729 N ASN A 50 2.681 1.226 10.855 1.00 0.00 N ATOM 730 CA ASN A 50 2.550 1.542 12.272 1.00 0.00 C ATOM 731 C ASN A 50 1.125 1.292 12.756 1.00 0.00 C ATOM 732 O ASN A 50 0.573 2.076 13.527 1.00 0.00 O ATOM 733 CB ASN A 50 2.939 3.000 12.529 1.00 0.00 C ATOM 734 CG ASN A 50 4.428 3.237 12.373 1.00 0.00 C ATOM 735 OD1 ASN A 50 5.245 2.561 12.999 1.00 0.00 O ATOM 736 ND2 ASN A 50 4.789 4.202 11.535 1.00 0.00 N ATOM 0 H ASN A 50 3.337 0.472 10.650 1.00 0.00 H new ATOM 0 HA ASN A 50 3.223 0.889 12.828 1.00 0.00 H new ATOM 0 HB2 ASN A 50 2.397 3.645 11.838 1.00 0.00 H new ATOM 0 HB3 ASN A 50 2.632 3.283 13.536 1.00 0.00 H new ATOM 0 HD21 ASN A 50 5.777 4.408 11.389 1.00 0.00 H new ATOM 0 HD22 ASN A 50 4.078 4.737 11.037 1.00 0.00 H new ATOM 743 N GLY A 51 0.535 0.192 12.298 1.00 0.00 N ATOM 744 CA GLY A 51 -0.820 -0.143 12.694 1.00 0.00 C ATOM 745 C GLY A 51 -1.839 0.853 12.177 1.00 0.00 C ATOM 746 O GLY A 51 -2.762 1.237 12.895 1.00 0.00 O ATOM 0 H GLY A 51 0.972 -0.473 11.660 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -1.068 -1.137 12.323 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -0.877 -0.185 13.782 1.00 0.00 H new ATOM 750 N ARG A 52 -1.671 1.273 10.927 1.00 0.00 N ATOM 751 CA ARG A 52 -2.582 2.233 10.315 1.00 0.00 C ATOM 752 C ARG A 52 -2.913 1.830 8.881 1.00 0.00 C ATOM 753 O ARG A 52 -2.019 1.535 8.087 1.00 0.00 O ATOM 754 CB ARG A 52 -1.969 3.634 10.335 1.00 0.00 C ATOM 755 CG ARG A 52 -1.716 4.169 11.735 1.00 0.00 C ATOM 756 CD ARG A 52 -2.895 4.983 12.242 1.00 0.00 C ATOM 757 NE ARG A 52 -3.917 4.142 12.859 1.00 0.00 N ATOM 758 CZ ARG A 52 -4.948 3.631 12.195 1.00 0.00 C ATOM 759 NH1 ARG A 52 -5.094 3.875 10.900 1.00 0.00 N ATOM 760 NH2 ARG A 52 -5.836 2.874 12.827 1.00 0.00 N ATOM 0 H ARG A 52 -0.913 0.964 10.319 1.00 0.00 H new ATOM 0 HA ARG A 52 -3.505 2.240 10.894 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -1.027 3.617 9.786 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -2.633 4.319 9.808 1.00 0.00 H new ATOM 0 HG2 ARG A 52 -1.527 3.338 12.415 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -0.819 4.788 11.732 1.00 0.00 H new ATOM 0 HD2 ARG A 52 -2.543 5.717 12.967 1.00 0.00 H new ATOM 0 HD3 ARG A 52 -3.335 5.539 11.414 1.00 0.00 H new ATOM 0 HE ARG A 52 -3.835 3.936 13.854 1.00 0.00 H new ATOM 0 HH11 ARG A 52 -4.414 4.456 10.411 1.00 0.00 H new ATOM 0 HH12 ARG A 52 -5.887 3.481 10.393 1.00 0.00 H new ATOM 0 HH21 ARG A 52 -5.727 2.684 13.823 1.00 0.00 H new ATOM 0 HH22 ARG A 52 -6.627 2.482 12.317 1.00 0.00 H new ATOM 774 N ARG A 53 -4.201 1.821 8.556 1.00 0.00 N ATOM 775 CA ARG A 53 -4.650 1.453 7.219 1.00 0.00 C ATOM 776 C ARG A 53 -5.185 2.671 6.471 1.00 0.00 C ATOM 777 O ARG A 53 -6.236 3.211 6.815 1.00 0.00 O ATOM 778 CB ARG A 53 -5.731 0.374 7.299 1.00 0.00 C ATOM 779 CG ARG A 53 -5.180 -1.042 7.285 1.00 0.00 C ATOM 780 CD ARG A 53 -6.292 -2.071 7.145 1.00 0.00 C ATOM 781 NE ARG A 53 -6.848 -2.455 8.440 1.00 0.00 N ATOM 782 CZ ARG A 53 -6.295 -3.363 9.236 1.00 0.00 C ATOM 783 NH1 ARG A 53 -5.177 -3.976 8.873 1.00 0.00 N ATOM 784 NH2 ARG A 53 -6.861 -3.659 10.400 1.00 0.00 N ATOM 0 H ARG A 53 -4.953 2.065 9.201 1.00 0.00 H new ATOM 0 HA ARG A 53 -3.794 1.059 6.671 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -6.311 0.520 8.210 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -6.417 0.496 6.461 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -4.476 -1.151 6.460 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -4.625 -1.227 8.205 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -7.084 -1.665 6.516 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -5.906 -2.956 6.639 1.00 0.00 H new ATOM 0 HE ARG A 53 -7.707 -2.001 8.750 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -4.739 -3.751 7.980 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -4.755 -4.673 9.487 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -7.721 -3.189 10.683 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -6.436 -4.356 11.011 1.00 0.00 H new ATOM 798 N GLY A 54 -4.454 3.098 5.446 1.00 0.00 N ATOM 799 CA GLY A 54 -4.872 4.249 4.666 1.00 0.00 C ATOM 800 C GLY A 54 -4.290 4.243 3.266 1.00 0.00 C ATOM 801 O GLY A 54 -3.326 3.529 2.990 1.00 0.00 O ATOM 0 H GLY A 54 -3.580 2.668 5.142 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -5.960 4.266 4.604 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -4.568 5.161 5.179 1.00 0.00 H new ATOM 805 N VAL A 55 -4.878 5.040 2.379 1.00 0.00 N ATOM 806 CA VAL A 55 -4.412 5.123 1.000 1.00 0.00 C ATOM 807 C VAL A 55 -3.181 6.015 0.888 1.00 0.00 C ATOM 808 O VAL A 55 -2.857 6.762 1.811 1.00 0.00 O ATOM 809 CB VAL A 55 -5.512 5.665 0.069 1.00 0.00 C ATOM 810 CG1 VAL A 55 -6.696 4.711 0.026 1.00 0.00 C ATOM 811 CG2 VAL A 55 -5.951 7.052 0.515 1.00 0.00 C ATOM 0 H VAL A 55 -5.677 5.637 2.591 1.00 0.00 H new ATOM 0 HA VAL A 55 -4.151 4.110 0.692 1.00 0.00 H new ATOM 0 HB VAL A 55 -5.104 5.743 -0.939 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -7.462 5.112 -0.637 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -6.368 3.740 -0.344 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -7.108 4.597 1.029 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -6.729 7.420 -0.154 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -6.341 7.001 1.532 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -5.098 7.730 0.487 1.00 0.00 H new ATOM 821 N PHE A 56 -2.498 5.931 -0.249 1.00 0.00 N ATOM 822 CA PHE A 56 -1.301 6.731 -0.482 1.00 0.00 C ATOM 823 C PHE A 56 -0.913 6.711 -1.957 1.00 0.00 C ATOM 824 O PHE A 56 -1.209 5.767 -2.691 1.00 0.00 O ATOM 825 CB PHE A 56 -0.141 6.211 0.370 1.00 0.00 C ATOM 826 CG PHE A 56 0.264 4.804 0.037 1.00 0.00 C ATOM 827 CD1 PHE A 56 0.827 4.503 -1.193 1.00 0.00 C ATOM 828 CD2 PHE A 56 0.080 3.781 0.953 1.00 0.00 C ATOM 829 CE1 PHE A 56 1.201 3.209 -1.503 1.00 0.00 C ATOM 830 CE2 PHE A 56 0.453 2.485 0.649 1.00 0.00 C ATOM 831 CZ PHE A 56 1.013 2.199 -0.580 1.00 0.00 C ATOM 0 H PHE A 56 -2.753 5.317 -1.023 1.00 0.00 H new ATOM 0 HA PHE A 56 -1.520 7.760 -0.196 1.00 0.00 H new ATOM 0 HB2 PHE A 56 0.718 6.868 0.239 1.00 0.00 H new ATOM 0 HB3 PHE A 56 -0.423 6.260 1.422 1.00 0.00 H new ATOM 0 HD1 PHE A 56 0.975 5.289 -1.918 1.00 0.00 H new ATOM 0 HD2 PHE A 56 -0.360 3.998 1.915 1.00 0.00 H new ATOM 0 HE1 PHE A 56 1.639 2.988 -2.465 1.00 0.00 H new ATOM 0 HE2 PHE A 56 0.306 1.697 1.373 1.00 0.00 H new ATOM 0 HZ PHE A 56 1.304 1.187 -0.819 1.00 0.00 H new ATOM 841 N PRO A 57 -0.233 7.777 -2.404 1.00 0.00 N ATOM 842 CA PRO A 57 0.211 7.907 -3.795 1.00 0.00 C ATOM 843 C PRO A 57 1.328 6.928 -4.141 1.00 0.00 C ATOM 844 O PRO A 57 2.446 7.045 -3.639 1.00 0.00 O ATOM 845 CB PRO A 57 0.721 9.348 -3.872 1.00 0.00 C ATOM 846 CG PRO A 57 1.109 9.688 -2.474 1.00 0.00 C ATOM 847 CD PRO A 57 0.154 8.939 -1.586 1.00 0.00 C ATOM 0 HA PRO A 57 -0.590 7.686 -4.500 1.00 0.00 H new ATOM 0 HB2 PRO A 57 1.570 9.432 -4.550 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -0.051 10.022 -4.244 1.00 0.00 H new ATOM 0 HG2 PRO A 57 2.140 9.396 -2.273 1.00 0.00 H new ATOM 0 HG3 PRO A 57 1.042 10.762 -2.301 1.00 0.00 H new ATOM 0 HD2 PRO A 57 0.628 8.634 -0.653 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -0.710 9.549 -1.320 1.00 0.00 H new ATOM 855 N ASP A 58 1.018 5.963 -5.000 1.00 0.00 N ATOM 856 CA ASP A 58 1.996 4.964 -5.414 1.00 0.00 C ATOM 857 C ASP A 58 3.294 5.629 -5.864 1.00 0.00 C ATOM 858 O ASP A 58 4.383 5.214 -5.471 1.00 0.00 O ATOM 859 CB ASP A 58 1.431 4.104 -6.545 1.00 0.00 C ATOM 860 CG ASP A 58 2.519 3.476 -7.394 1.00 0.00 C ATOM 861 OD1 ASP A 58 3.623 3.236 -6.862 1.00 0.00 O ATOM 862 OD2 ASP A 58 2.266 3.224 -8.590 1.00 0.00 O ATOM 0 H ASP A 58 0.097 5.852 -5.423 1.00 0.00 H new ATOM 0 HA ASP A 58 2.213 4.326 -4.557 1.00 0.00 H new ATOM 0 HB2 ASP A 58 0.805 3.318 -6.122 1.00 0.00 H new ATOM 0 HB3 ASP A 58 0.789 4.717 -7.178 1.00 0.00 H new ATOM 867 N ASN A 59 3.168 6.661 -6.691 1.00 0.00 N ATOM 868 CA ASN A 59 4.332 7.382 -7.196 1.00 0.00 C ATOM 869 C ASN A 59 5.318 7.680 -6.070 1.00 0.00 C ATOM 870 O ASN A 59 6.528 7.525 -6.234 1.00 0.00 O ATOM 871 CB ASN A 59 3.897 8.687 -7.867 1.00 0.00 C ATOM 872 CG ASN A 59 5.077 9.515 -8.337 1.00 0.00 C ATOM 873 OD1 ASN A 59 5.753 10.164 -7.538 1.00 0.00 O ATOM 874 ND2 ASN A 59 5.330 9.498 -9.641 1.00 0.00 N ATOM 0 H ASN A 59 2.273 7.017 -7.026 1.00 0.00 H new ATOM 0 HA ASN A 59 4.829 6.750 -7.932 1.00 0.00 H new ATOM 0 HB2 ASN A 59 3.255 8.459 -8.718 1.00 0.00 H new ATOM 0 HB3 ASN A 59 3.302 9.272 -7.166 1.00 0.00 H new ATOM 0 HD21 ASN A 59 6.111 10.037 -10.016 1.00 0.00 H new ATOM 0 HD22 ASN A 59 4.744 8.946 -10.267 1.00 0.00 H new ATOM 881 N PHE A 60 4.791 8.107 -4.927 1.00 0.00 N ATOM 882 CA PHE A 60 5.624 8.427 -3.774 1.00 0.00 C ATOM 883 C PHE A 60 6.424 7.207 -3.326 1.00 0.00 C ATOM 884 O PHE A 60 7.579 7.324 -2.916 1.00 0.00 O ATOM 885 CB PHE A 60 4.760 8.936 -2.619 1.00 0.00 C ATOM 886 CG PHE A 60 4.422 10.396 -2.722 1.00 0.00 C ATOM 887 CD1 PHE A 60 3.859 10.911 -3.878 1.00 0.00 C ATOM 888 CD2 PHE A 60 4.669 11.254 -1.661 1.00 0.00 C ATOM 889 CE1 PHE A 60 3.548 12.254 -3.975 1.00 0.00 C ATOM 890 CE2 PHE A 60 4.360 12.598 -1.753 1.00 0.00 C ATOM 891 CZ PHE A 60 3.798 13.099 -2.911 1.00 0.00 C ATOM 0 H PHE A 60 3.791 8.239 -4.775 1.00 0.00 H new ATOM 0 HA PHE A 60 6.323 9.210 -4.068 1.00 0.00 H new ATOM 0 HB2 PHE A 60 3.836 8.359 -2.585 1.00 0.00 H new ATOM 0 HB3 PHE A 60 5.282 8.757 -1.679 1.00 0.00 H new ATOM 0 HD1 PHE A 60 3.661 10.255 -4.713 1.00 0.00 H new ATOM 0 HD2 PHE A 60 5.108 10.868 -0.753 1.00 0.00 H new ATOM 0 HE1 PHE A 60 3.110 12.643 -4.882 1.00 0.00 H new ATOM 0 HE2 PHE A 60 4.558 13.256 -0.920 1.00 0.00 H new ATOM 0 HZ PHE A 60 3.555 14.149 -2.984 1.00 0.00 H new ATOM 901 N VAL A 61 5.801 6.036 -3.406 1.00 0.00 N ATOM 902 CA VAL A 61 6.453 4.794 -3.009 1.00 0.00 C ATOM 903 C VAL A 61 6.901 3.995 -4.228 1.00 0.00 C ATOM 904 O VAL A 61 6.621 4.369 -5.367 1.00 0.00 O ATOM 905 CB VAL A 61 5.520 3.919 -2.151 1.00 0.00 C ATOM 906 CG1 VAL A 61 5.021 4.697 -0.943 1.00 0.00 C ATOM 907 CG2 VAL A 61 4.356 3.406 -2.984 1.00 0.00 C ATOM 0 H VAL A 61 4.845 5.921 -3.742 1.00 0.00 H new ATOM 0 HA VAL A 61 7.326 5.070 -2.417 1.00 0.00 H new ATOM 0 HB VAL A 61 6.085 3.059 -1.791 1.00 0.00 H new ATOM 0 HG11 VAL A 61 4.363 4.063 -0.348 1.00 0.00 H new ATOM 0 HG12 VAL A 61 5.870 5.010 -0.335 1.00 0.00 H new ATOM 0 HG13 VAL A 61 4.471 5.577 -1.278 1.00 0.00 H new ATOM 0 HG21 VAL A 61 3.707 2.790 -2.362 1.00 0.00 H new ATOM 0 HG22 VAL A 61 3.788 4.250 -3.375 1.00 0.00 H new ATOM 0 HG23 VAL A 61 4.737 2.810 -3.813 1.00 0.00 H new ATOM 917 N LYS A 62 7.600 2.892 -3.982 1.00 0.00 N ATOM 918 CA LYS A 62 8.086 2.037 -5.058 1.00 0.00 C ATOM 919 C LYS A 62 7.911 0.564 -4.705 1.00 0.00 C ATOM 920 O LYS A 62 7.891 0.195 -3.530 1.00 0.00 O ATOM 921 CB LYS A 62 9.561 2.332 -5.344 1.00 0.00 C ATOM 922 CG LYS A 62 9.957 2.102 -6.792 1.00 0.00 C ATOM 923 CD LYS A 62 11.414 1.686 -6.912 1.00 0.00 C ATOM 924 CE LYS A 62 12.343 2.889 -6.863 1.00 0.00 C ATOM 925 NZ LYS A 62 12.252 3.711 -8.101 1.00 0.00 N ATOM 0 H LYS A 62 7.843 2.569 -3.045 1.00 0.00 H new ATOM 0 HA LYS A 62 7.498 2.250 -5.951 1.00 0.00 H new ATOM 0 HB2 LYS A 62 9.774 3.367 -5.078 1.00 0.00 H new ATOM 0 HB3 LYS A 62 10.180 1.704 -4.703 1.00 0.00 H new ATOM 0 HG2 LYS A 62 9.321 1.331 -7.226 1.00 0.00 H new ATOM 0 HG3 LYS A 62 9.790 3.014 -7.365 1.00 0.00 H new ATOM 0 HD2 LYS A 62 11.665 0.998 -6.104 1.00 0.00 H new ATOM 0 HD3 LYS A 62 11.564 1.147 -7.848 1.00 0.00 H new ATOM 0 HE2 LYS A 62 12.094 3.505 -5.999 1.00 0.00 H new ATOM 0 HE3 LYS A 62 13.370 2.550 -6.727 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 13.071 4.350 -8.155 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 12.245 3.087 -8.933 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 11.376 4.272 -8.082 1.00 0.00 H new ATOM 939 N LEU A 63 7.785 -0.274 -5.728 1.00 0.00 N ATOM 940 CA LEU A 63 7.612 -1.708 -5.526 1.00 0.00 C ATOM 941 C LEU A 63 8.962 -2.415 -5.457 1.00 0.00 C ATOM 942 O LEU A 63 9.641 -2.579 -6.472 1.00 0.00 O ATOM 943 CB LEU A 63 6.768 -2.305 -6.653 1.00 0.00 C ATOM 944 CG LEU A 63 5.260 -2.357 -6.407 1.00 0.00 C ATOM 945 CD1 LEU A 63 4.933 -3.358 -5.309 1.00 0.00 C ATOM 946 CD2 LEU A 63 4.730 -0.977 -6.048 1.00 0.00 C ATOM 0 H LEU A 63 7.799 0.015 -6.706 1.00 0.00 H new ATOM 0 HA LEU A 63 7.096 -1.856 -4.577 1.00 0.00 H new ATOM 0 HB2 LEU A 63 6.948 -1.728 -7.560 1.00 0.00 H new ATOM 0 HB3 LEU A 63 7.120 -3.319 -6.845 1.00 0.00 H new ATOM 0 HG LEU A 63 4.772 -2.683 -7.326 1.00 0.00 H new ATOM 0 HD11 LEU A 63 3.855 -3.382 -5.147 1.00 0.00 H new ATOM 0 HD12 LEU A 63 5.277 -4.349 -5.606 1.00 0.00 H new ATOM 0 HD13 LEU A 63 5.432 -3.062 -4.386 1.00 0.00 H new ATOM 0 HD21 LEU A 63 3.655 -1.033 -5.876 1.00 0.00 H new ATOM 0 HD22 LEU A 63 5.224 -0.622 -5.144 1.00 0.00 H new ATOM 0 HD23 LEU A 63 4.931 -0.286 -6.867 1.00 0.00 H new ATOM 958 N LEU A 64 9.346 -2.832 -4.256 1.00 0.00 N ATOM 959 CA LEU A 64 10.614 -3.524 -4.055 1.00 0.00 C ATOM 960 C LEU A 64 10.532 -4.965 -4.547 1.00 0.00 C ATOM 961 O LEU A 64 9.452 -5.553 -4.602 1.00 0.00 O ATOM 962 CB LEU A 64 11.002 -3.499 -2.576 1.00 0.00 C ATOM 963 CG LEU A 64 10.791 -2.171 -1.848 1.00 0.00 C ATOM 964 CD1 LEU A 64 11.129 -2.311 -0.372 1.00 0.00 C ATOM 965 CD2 LEU A 64 11.630 -1.074 -2.487 1.00 0.00 C ATOM 0 H LEU A 64 8.797 -2.703 -3.406 1.00 0.00 H new ATOM 0 HA LEU A 64 11.378 -3.005 -4.634 1.00 0.00 H new ATOM 0 HB2 LEU A 64 10.430 -4.269 -2.058 1.00 0.00 H new ATOM 0 HB3 LEU A 64 12.054 -3.773 -2.492 1.00 0.00 H new ATOM 0 HG LEU A 64 9.740 -1.895 -1.934 1.00 0.00 H new ATOM 0 HD11 LEU A 64 10.973 -1.356 0.129 1.00 0.00 H new ATOM 0 HD12 LEU A 64 10.486 -3.067 0.079 1.00 0.00 H new ATOM 0 HD13 LEU A 64 12.171 -2.611 -0.264 1.00 0.00 H new ATOM 0 HD21 LEU A 64 11.468 -0.136 -1.956 1.00 0.00 H new ATOM 0 HD22 LEU A 64 12.685 -1.344 -2.432 1.00 0.00 H new ATOM 0 HD23 LEU A 64 11.340 -0.955 -3.531 1.00 0.00 H new