USER MOD reduce.3.24.130724 H: found=0, std=0, add=314, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 267 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 10 CYS SG : rot 160:sc= -8.33! USER MOD Set 1.2: A 13 CYS SG : rot 110:sc= -2.87 USER MOD Set 1.3: A 29 CYS SG : rot -151:sc= -0.655 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0927) USER MOD Single : A 15 HIS : no HD1:sc= -0.0579 X(o=-0.058,f=-0.52) USER MOD Single : A 17 GLN : amide:sc= -2.15! C(o=-2.2!,f=-2!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 CYS SG : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0.0328 USER MOD Single : A 45 ASN : amide:sc= -0.0087 K(o=-0.0087,f=-2.5!) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 62 N PHE A 5 6.697 0.677 -7.039 1.00 0.00 N ATOM 63 CA PHE A 5 6.442 1.198 -5.706 1.00 0.00 C ATOM 64 C PHE A 5 5.240 2.144 -5.709 1.00 0.00 C ATOM 65 O PHE A 5 5.010 2.860 -6.682 1.00 0.00 O ATOM 66 CB PHE A 5 7.689 1.978 -5.286 1.00 0.00 C ATOM 67 CG PHE A 5 8.302 2.822 -6.405 1.00 0.00 C ATOM 68 CD1 PHE A 5 7.644 3.919 -6.867 1.00 0.00 C ATOM 69 CD2 PHE A 5 9.505 2.476 -6.937 1.00 0.00 C ATOM 70 CE1 PHE A 5 8.213 4.702 -7.907 1.00 0.00 C ATOM 71 CE2 PHE A 5 10.074 3.259 -7.976 1.00 0.00 C ATOM 72 CZ PHE A 5 9.416 4.356 -8.438 1.00 0.00 C ATOM 0 HA PHE A 5 6.224 0.379 -5.021 1.00 0.00 H new ATOM 0 HB2 PHE A 5 7.433 2.631 -4.452 1.00 0.00 H new ATOM 0 HB3 PHE A 5 8.439 1.276 -4.922 1.00 0.00 H new ATOM 0 HD1 PHE A 5 6.690 4.195 -6.444 1.00 0.00 H new ATOM 0 HD2 PHE A 5 10.028 1.605 -6.569 1.00 0.00 H new ATOM 0 HE1 PHE A 5 7.690 5.572 -8.276 1.00 0.00 H new ATOM 0 HE2 PHE A 5 11.029 2.984 -8.399 1.00 0.00 H new ATOM 0 HZ PHE A 5 9.849 4.953 -9.227 1.00 0.00 H new ATOM 81 N VAL A 6 4.503 2.116 -4.608 1.00 0.00 N ATOM 82 CA VAL A 6 3.330 2.962 -4.470 1.00 0.00 C ATOM 83 C VAL A 6 3.198 3.413 -3.014 1.00 0.00 C ATOM 84 O VAL A 6 3.191 2.587 -2.103 1.00 0.00 O ATOM 85 CB VAL A 6 2.091 2.224 -4.982 1.00 0.00 C ATOM 86 CG1 VAL A 6 2.258 0.709 -4.846 1.00 0.00 C ATOM 87 CG2 VAL A 6 0.830 2.703 -4.258 1.00 0.00 C ATOM 0 H VAL A 6 4.696 1.520 -3.803 1.00 0.00 H new ATOM 0 HA VAL A 6 3.433 3.860 -5.079 1.00 0.00 H new ATOM 0 HB VAL A 6 1.979 2.454 -6.041 1.00 0.00 H new ATOM 0 HG11 VAL A 6 1.363 0.210 -5.217 1.00 0.00 H new ATOM 0 HG12 VAL A 6 3.122 0.385 -5.426 1.00 0.00 H new ATOM 0 HG13 VAL A 6 2.408 0.452 -3.797 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -0.036 2.163 -4.640 1.00 0.00 H new ATOM 0 HG22 VAL A 6 0.931 2.516 -3.189 1.00 0.00 H new ATOM 0 HG23 VAL A 6 0.696 3.771 -4.429 1.00 0.00 H new ATOM 97 N LYS A 7 3.100 4.722 -2.840 1.00 0.00 N ATOM 98 CA LYS A 7 2.969 5.293 -1.510 1.00 0.00 C ATOM 99 C LYS A 7 1.486 5.431 -1.162 1.00 0.00 C ATOM 100 O LYS A 7 0.733 6.084 -1.882 1.00 0.00 O ATOM 101 CB LYS A 7 3.749 6.606 -1.413 1.00 0.00 C ATOM 102 CG LYS A 7 3.146 7.522 -0.345 1.00 0.00 C ATOM 103 CD LYS A 7 4.070 8.707 -0.054 1.00 0.00 C ATOM 104 CE LYS A 7 5.208 8.298 0.884 1.00 0.00 C ATOM 105 NZ LYS A 7 6.068 9.462 1.193 1.00 0.00 N ATOM 0 H LYS A 7 3.109 5.404 -3.598 1.00 0.00 H new ATOM 0 HA LYS A 7 3.410 4.630 -0.765 1.00 0.00 H new ATOM 0 HB2 LYS A 7 4.791 6.397 -1.172 1.00 0.00 H new ATOM 0 HB3 LYS A 7 3.740 7.111 -2.379 1.00 0.00 H new ATOM 0 HG2 LYS A 7 2.175 7.887 -0.680 1.00 0.00 H new ATOM 0 HG3 LYS A 7 2.975 6.956 0.571 1.00 0.00 H new ATOM 0 HD2 LYS A 7 4.483 9.088 -0.988 1.00 0.00 H new ATOM 0 HD3 LYS A 7 3.497 9.518 0.396 1.00 0.00 H new ATOM 0 HE2 LYS A 7 4.797 7.887 1.806 1.00 0.00 H new ATOM 0 HE3 LYS A 7 5.803 7.511 0.421 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 6.835 9.167 1.830 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 6.474 9.837 0.312 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 5.500 10.201 1.654 1.00 0.00 H new ATOM 114 N VAL A 8 1.110 4.804 -0.057 1.00 0.00 N ATOM 115 CA VAL A 8 -0.270 4.848 0.396 1.00 0.00 C ATOM 116 C VAL A 8 -0.315 5.386 1.828 1.00 0.00 C ATOM 117 O VAL A 8 0.716 5.484 2.491 1.00 0.00 O ATOM 118 CB VAL A 8 -0.911 3.466 0.256 1.00 0.00 C ATOM 119 CG1 VAL A 8 -1.188 3.136 -1.212 1.00 0.00 C ATOM 120 CG2 VAL A 8 -0.040 2.389 0.905 1.00 0.00 C ATOM 0 H VAL A 8 1.737 4.263 0.538 1.00 0.00 H new ATOM 0 HA VAL A 8 -0.855 5.527 -0.225 1.00 0.00 H new ATOM 0 HB VAL A 8 -1.866 3.485 0.781 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -1.644 2.148 -1.283 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -1.866 3.880 -1.630 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -0.252 3.145 -1.770 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -0.519 1.416 0.791 1.00 0.00 H new ATOM 0 HG22 VAL A 8 0.937 2.371 0.422 1.00 0.00 H new ATOM 0 HG23 VAL A 8 0.083 2.611 1.965 1.00 0.00 H new ATOM 130 N LYS A 9 -1.521 5.722 2.262 1.00 0.00 N ATOM 131 CA LYS A 9 -1.715 6.247 3.602 1.00 0.00 C ATOM 132 C LYS A 9 -2.908 5.546 4.253 1.00 0.00 C ATOM 133 O LYS A 9 -3.959 5.395 3.632 1.00 0.00 O ATOM 134 CB LYS A 9 -1.842 7.772 3.566 1.00 0.00 C ATOM 135 CG LYS A 9 -2.371 8.309 4.898 1.00 0.00 C ATOM 136 CD LYS A 9 -2.661 9.808 4.809 1.00 0.00 C ATOM 137 CE LYS A 9 -1.898 10.580 5.888 1.00 0.00 C ATOM 138 NZ LYS A 9 -1.251 11.778 5.307 1.00 0.00 N ATOM 0 H LYS A 9 -2.374 5.641 1.708 1.00 0.00 H new ATOM 0 HA LYS A 9 -0.844 6.037 4.223 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -0.870 8.217 3.351 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -2.513 8.066 2.759 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -3.280 7.775 5.174 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -1.640 8.123 5.685 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -2.379 10.179 3.824 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -3.731 9.982 4.921 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -2.582 10.878 6.683 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -1.144 9.936 6.341 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -0.616 12.205 6.011 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -0.702 11.503 4.467 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -1.980 12.468 5.034 1.00 0.00 H new ATOM 147 N CYS A 10 -2.705 5.133 5.497 1.00 0.00 N ATOM 148 CA CYS A 10 -3.751 4.451 6.239 1.00 0.00 C ATOM 149 C CYS A 10 -4.840 5.470 6.583 1.00 0.00 C ATOM 150 O CYS A 10 -4.547 6.542 7.110 1.00 0.00 O ATOM 151 CB CYS A 10 -3.200 3.760 7.488 1.00 0.00 C ATOM 152 SG CYS A 10 -4.222 2.299 7.897 1.00 0.00 S ATOM 0 H CYS A 10 -1.831 5.258 6.009 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.178 3.659 5.624 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.167 3.456 7.319 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.194 4.456 8.326 1.00 0.00 H new ATOM 0 HG CYS A 10 -3.546 1.497 8.665 1.00 0.00 H new ATOM 157 N PRO A 11 -6.105 5.090 6.262 1.00 0.00 N ATOM 158 CA PRO A 11 -7.238 5.959 6.532 1.00 0.00 C ATOM 159 C PRO A 11 -7.581 5.965 8.023 1.00 0.00 C ATOM 160 O PRO A 11 -7.966 6.997 8.570 1.00 0.00 O ATOM 161 CB PRO A 11 -8.364 5.416 5.666 1.00 0.00 C ATOM 162 CG PRO A 11 -7.963 3.997 5.300 1.00 0.00 C ATOM 163 CD PRO A 11 -6.489 3.828 5.636 1.00 0.00 C ATOM 0 HA PRO A 11 -7.035 7.003 6.291 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -9.311 5.427 6.205 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -8.499 6.026 4.773 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -8.566 3.276 5.852 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -8.137 3.813 4.240 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -6.331 2.987 6.311 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -5.898 3.634 4.741 1.00 0.00 H new ATOM 168 N ASP A 12 -7.430 4.801 8.638 1.00 0.00 N ATOM 169 CA ASP A 12 -7.719 4.660 10.054 1.00 0.00 C ATOM 170 C ASP A 12 -6.507 5.123 10.866 1.00 0.00 C ATOM 171 O ASP A 12 -6.658 5.794 11.886 1.00 0.00 O ATOM 172 CB ASP A 12 -8.001 3.200 10.417 1.00 0.00 C ATOM 173 CG ASP A 12 -9.467 2.778 10.306 1.00 0.00 C ATOM 174 OD1 ASP A 12 -10.161 2.604 11.319 1.00 0.00 O ATOM 175 OD2 ASP A 12 -9.901 2.625 9.100 1.00 0.00 O ATOM 0 H ASP A 12 -7.111 3.947 8.181 1.00 0.00 H new ATOM 0 HA ASP A 12 -8.598 5.264 10.280 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -7.404 2.558 9.769 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -7.664 3.024 11.439 1.00 0.00 H new ATOM 180 N CYS A 13 -5.333 4.746 10.384 1.00 0.00 N ATOM 181 CA CYS A 13 -4.096 5.113 11.052 1.00 0.00 C ATOM 182 C CYS A 13 -3.773 6.566 10.697 1.00 0.00 C ATOM 183 O CYS A 13 -3.143 7.274 11.481 1.00 0.00 O ATOM 184 CB CYS A 13 -2.952 4.167 10.683 1.00 0.00 C ATOM 185 SG CYS A 13 -2.135 3.552 12.201 1.00 0.00 S ATOM 0 H CYS A 13 -5.212 4.189 9.538 1.00 0.00 H new ATOM 0 HA CYS A 13 -4.220 5.022 12.131 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -3.335 3.329 10.101 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.228 4.686 10.055 1.00 0.00 H new ATOM 0 HG CYS A 13 -2.405 2.290 12.359 1.00 0.00 H new ATOM 190 N GLU A 14 -4.217 6.966 9.515 1.00 0.00 N ATOM 191 CA GLU A 14 -3.982 8.322 9.047 1.00 0.00 C ATOM 192 C GLU A 14 -2.488 8.550 8.808 1.00 0.00 C ATOM 193 O GLU A 14 -2.062 9.675 8.549 1.00 0.00 O ATOM 194 CB GLU A 14 -4.543 9.347 10.036 1.00 0.00 C ATOM 195 CG GLU A 14 -6.068 9.417 9.948 1.00 0.00 C ATOM 196 CD GLU A 14 -6.576 10.812 10.319 1.00 0.00 C ATOM 197 OE1 GLU A 14 -6.159 11.370 11.344 1.00 0.00 O ATOM 198 OE2 GLU A 14 -7.434 11.317 9.498 1.00 0.00 O ATOM 0 H GLU A 14 -4.738 6.375 8.867 1.00 0.00 H new ATOM 0 HA GLU A 14 -4.505 8.455 8.100 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -4.246 9.079 11.050 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -4.118 10.329 9.828 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -6.389 9.166 8.937 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -6.509 8.676 10.615 1.00 0.00 H new ATOM 204 N HIS A 15 -1.734 7.466 8.903 1.00 0.00 N ATOM 205 CA HIS A 15 -0.298 7.533 8.700 1.00 0.00 C ATOM 206 C HIS A 15 0.040 7.102 7.271 1.00 0.00 C ATOM 207 O HIS A 15 -0.677 6.301 6.675 1.00 0.00 O ATOM 208 CB HIS A 15 0.440 6.709 9.757 1.00 0.00 C ATOM 209 CG HIS A 15 1.937 6.912 9.761 1.00 0.00 C ATOM 210 ND1 HIS A 15 2.834 5.876 9.568 1.00 0.00 N ATOM 211 CD2 HIS A 15 2.681 8.041 9.935 1.00 0.00 C ATOM 212 CE1 HIS A 15 4.062 6.371 9.626 1.00 0.00 C ATOM 213 NE2 HIS A 15 3.965 7.712 9.855 1.00 0.00 N ATOM 0 H HIS A 15 -2.091 6.535 9.118 1.00 0.00 H new ATOM 0 HA HIS A 15 0.041 8.562 8.822 1.00 0.00 H new ATOM 0 HB2 HIS A 15 0.047 6.964 10.741 1.00 0.00 H new ATOM 0 HB3 HIS A 15 0.228 5.653 9.593 1.00 0.00 H new ATOM 0 HD2 HIS A 15 2.292 9.034 10.108 1.00 0.00 H new ATOM 0 HE1 HIS A 15 4.978 5.811 9.512 1.00 0.00 H new ATOM 0 HE2 HIS A 15 4.750 8.356 9.949 1.00 0.00 H new ATOM 220 N GLU A 16 1.132 7.654 6.763 1.00 0.00 N ATOM 221 CA GLU A 16 1.574 7.337 5.415 1.00 0.00 C ATOM 222 C GLU A 16 2.487 6.110 5.431 1.00 0.00 C ATOM 223 O GLU A 16 3.346 5.982 6.301 1.00 0.00 O ATOM 224 CB GLU A 16 2.276 8.535 4.773 1.00 0.00 C ATOM 225 CG GLU A 16 1.296 9.688 4.546 1.00 0.00 C ATOM 226 CD GLU A 16 2.042 11.002 4.302 1.00 0.00 C ATOM 227 OE1 GLU A 16 2.507 11.638 5.259 1.00 0.00 O ATOM 228 OE2 GLU A 16 2.132 11.355 3.064 1.00 0.00 O ATOM 0 H GLU A 16 1.724 8.319 7.261 1.00 0.00 H new ATOM 0 HA GLU A 16 0.697 7.105 4.811 1.00 0.00 H new ATOM 0 HB2 GLU A 16 3.093 8.868 5.413 1.00 0.00 H new ATOM 0 HB3 GLU A 16 2.717 8.236 3.822 1.00 0.00 H new ATOM 0 HG2 GLU A 16 0.657 9.464 3.692 1.00 0.00 H new ATOM 0 HG3 GLU A 16 0.644 9.792 5.413 1.00 0.00 H new ATOM 234 N GLN A 17 2.269 5.237 4.457 1.00 0.00 N ATOM 235 CA GLN A 17 3.061 4.024 4.348 1.00 0.00 C ATOM 236 C GLN A 17 3.328 3.695 2.878 1.00 0.00 C ATOM 237 O GLN A 17 2.608 4.157 1.994 1.00 0.00 O ATOM 238 CB GLN A 17 2.373 2.855 5.056 1.00 0.00 C ATOM 239 CG GLN A 17 3.062 2.538 6.385 1.00 0.00 C ATOM 240 CD GLN A 17 4.322 1.699 6.163 1.00 0.00 C ATOM 241 OE1 GLN A 17 5.442 2.162 6.306 1.00 0.00 O ATOM 242 NE2 GLN A 17 4.079 0.441 5.805 1.00 0.00 N ATOM 0 H GLN A 17 1.555 5.346 3.737 1.00 0.00 H new ATOM 0 HA GLN A 17 4.018 4.192 4.842 1.00 0.00 H new ATOM 0 HB2 GLN A 17 1.326 3.098 5.234 1.00 0.00 H new ATOM 0 HB3 GLN A 17 2.391 1.975 4.414 1.00 0.00 H new ATOM 0 HG2 GLN A 17 3.324 3.466 6.893 1.00 0.00 H new ATOM 0 HG3 GLN A 17 2.373 2.001 7.037 1.00 0.00 H new ATOM 0 HE21 GLN A 17 3.117 0.116 5.703 1.00 0.00 H new ATOM 0 HE22 GLN A 17 4.854 -0.199 5.633 1.00 0.00 H new ATOM 249 N VAL A 18 4.365 2.899 2.662 1.00 0.00 N ATOM 250 CA VAL A 18 4.735 2.503 1.314 1.00 0.00 C ATOM 251 C VAL A 18 4.664 0.979 1.197 1.00 0.00 C ATOM 252 O VAL A 18 5.425 0.267 1.850 1.00 0.00 O ATOM 253 CB VAL A 18 6.114 3.066 0.963 1.00 0.00 C ATOM 254 CG1 VAL A 18 6.519 2.678 -0.460 1.00 0.00 C ATOM 255 CG2 VAL A 18 6.150 4.584 1.148 1.00 0.00 C ATOM 0 H VAL A 18 4.960 2.518 3.397 1.00 0.00 H new ATOM 0 HA VAL A 18 4.035 2.918 0.589 1.00 0.00 H new ATOM 0 HB VAL A 18 6.839 2.627 1.649 1.00 0.00 H new ATOM 0 HG11 VAL A 18 7.503 3.091 -0.684 1.00 0.00 H new ATOM 0 HG12 VAL A 18 6.553 1.592 -0.545 1.00 0.00 H new ATOM 0 HG13 VAL A 18 5.790 3.074 -1.167 1.00 0.00 H new ATOM 0 HG21 VAL A 18 7.141 4.958 0.892 1.00 0.00 H new ATOM 0 HG22 VAL A 18 5.408 5.047 0.498 1.00 0.00 H new ATOM 0 HG23 VAL A 18 5.927 4.829 2.186 1.00 0.00 H new ATOM 265 N ILE A 19 3.743 0.524 0.361 1.00 0.00 N ATOM 266 CA ILE A 19 3.563 -0.903 0.150 1.00 0.00 C ATOM 267 C ILE A 19 3.688 -1.213 -1.342 1.00 0.00 C ATOM 268 O ILE A 19 3.664 -0.306 -2.173 1.00 0.00 O ATOM 269 CB ILE A 19 2.243 -1.373 0.767 1.00 0.00 C ATOM 270 CG1 ILE A 19 1.051 -0.673 0.111 1.00 0.00 C ATOM 271 CG2 ILE A 19 2.252 -1.189 2.286 1.00 0.00 C ATOM 272 CD1 ILE A 19 -0.081 -1.663 -0.166 1.00 0.00 C ATOM 0 H ILE A 19 3.113 1.118 -0.179 1.00 0.00 H new ATOM 0 HA ILE A 19 4.345 -1.465 0.660 1.00 0.00 H new ATOM 0 HB ILE A 19 2.136 -2.440 0.573 1.00 0.00 H new ATOM 0 HG12 ILE A 19 0.691 0.125 0.761 1.00 0.00 H new ATOM 0 HG13 ILE A 19 1.367 -0.206 -0.822 1.00 0.00 H new ATOM 0 HG21 ILE A 19 1.303 -1.530 2.699 1.00 0.00 H new ATOM 0 HG22 ILE A 19 3.066 -1.771 2.718 1.00 0.00 H new ATOM 0 HG23 ILE A 19 2.393 -0.135 2.524 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -0.916 -1.140 -0.632 1.00 0.00 H new ATOM 0 HD12 ILE A 19 0.276 -2.446 -0.835 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -0.411 -2.110 0.772 1.00 0.00 H new ATOM 365 N ILE A 26 -0.846 -10.611 3.075 1.00 0.00 N ATOM 366 CA ILE A 26 -1.690 -9.571 3.639 1.00 0.00 C ATOM 367 C ILE A 26 -0.811 -8.422 4.138 1.00 0.00 C ATOM 368 O ILE A 26 0.246 -8.653 4.723 1.00 0.00 O ATOM 369 CB ILE A 26 -2.612 -10.152 4.712 1.00 0.00 C ATOM 370 CG1 ILE A 26 -3.415 -11.333 4.164 1.00 0.00 C ATOM 371 CG2 ILE A 26 -3.516 -9.068 5.303 1.00 0.00 C ATOM 372 CD1 ILE A 26 -4.099 -12.102 5.296 1.00 0.00 C ATOM 0 HA ILE A 26 -2.350 -9.159 2.875 1.00 0.00 H new ATOM 0 HB ILE A 26 -1.993 -10.533 5.524 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -4.165 -10.972 3.460 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -2.755 -12.002 3.612 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -4.162 -9.507 6.063 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -2.902 -8.289 5.754 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -4.129 -8.635 4.513 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -4.663 -12.937 4.880 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -3.345 -12.482 5.985 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -4.777 -11.436 5.830 1.00 0.00 H new ATOM 383 N VAL A 27 -1.281 -7.209 3.890 1.00 0.00 N ATOM 384 CA VAL A 27 -0.552 -6.023 4.307 1.00 0.00 C ATOM 385 C VAL A 27 -1.187 -5.461 5.580 1.00 0.00 C ATOM 386 O VAL A 27 -2.323 -4.990 5.554 1.00 0.00 O ATOM 387 CB VAL A 27 -0.504 -5.008 3.163 1.00 0.00 C ATOM 388 CG1 VAL A 27 0.281 -3.760 3.570 1.00 0.00 C ATOM 389 CG2 VAL A 27 0.082 -5.635 1.897 1.00 0.00 C ATOM 0 H VAL A 27 -2.159 -7.021 3.405 1.00 0.00 H new ATOM 0 HA VAL A 27 0.482 -6.274 4.543 1.00 0.00 H new ATOM 0 HB VAL A 27 -1.527 -4.704 2.943 1.00 0.00 H new ATOM 0 HG11 VAL A 27 0.300 -3.055 2.739 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -0.198 -3.294 4.431 1.00 0.00 H new ATOM 0 HG13 VAL A 27 1.301 -4.041 3.831 1.00 0.00 H new ATOM 0 HG21 VAL A 27 0.105 -4.892 1.100 1.00 0.00 H new ATOM 0 HG22 VAL A 27 1.095 -5.982 2.098 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -0.536 -6.479 1.589 1.00 0.00 H new ATOM 399 N LYS A 28 -0.426 -5.527 6.662 1.00 0.00 N ATOM 400 CA LYS A 28 -0.901 -5.030 7.943 1.00 0.00 C ATOM 401 C LYS A 28 -0.177 -3.725 8.279 1.00 0.00 C ATOM 402 O LYS A 28 1.028 -3.605 8.060 1.00 0.00 O ATOM 403 CB LYS A 28 -0.760 -6.107 9.021 1.00 0.00 C ATOM 404 CG LYS A 28 -2.023 -6.965 9.107 1.00 0.00 C ATOM 405 CD LYS A 28 -1.687 -8.394 9.540 1.00 0.00 C ATOM 406 CE LYS A 28 -2.776 -9.373 9.097 1.00 0.00 C ATOM 407 NZ LYS A 28 -2.267 -10.761 9.123 1.00 0.00 N ATOM 0 H LYS A 28 0.516 -5.917 6.679 1.00 0.00 H new ATOM 0 HA LYS A 28 -1.965 -4.800 7.892 1.00 0.00 H new ATOM 0 HB2 LYS A 28 0.099 -6.740 8.798 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -0.568 -5.638 9.986 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -2.721 -6.521 9.817 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -2.522 -6.983 8.138 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -0.730 -8.692 9.112 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -1.577 -8.433 10.624 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -3.642 -9.285 9.754 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -3.112 -9.121 8.091 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -3.019 -11.412 8.820 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -1.455 -10.845 8.479 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -1.968 -11.003 10.089 1.00 0.00 H new ATOM 416 N CYS A 29 -0.942 -2.779 8.804 1.00 0.00 N ATOM 417 CA CYS A 29 -0.388 -1.487 9.171 1.00 0.00 C ATOM 418 C CYS A 29 0.793 -1.722 10.114 1.00 0.00 C ATOM 419 O CYS A 29 0.640 -2.346 11.162 1.00 0.00 O ATOM 420 CB CYS A 29 -1.446 -0.575 9.797 1.00 0.00 C ATOM 421 SG CYS A 29 -0.966 1.178 9.585 1.00 0.00 S ATOM 0 H CYS A 29 -1.941 -2.882 8.984 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.041 -0.970 8.277 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.415 -0.754 9.330 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -1.555 -0.805 10.857 1.00 0.00 H new ATOM 0 HG CYS A 29 -1.445 1.881 10.568 1.00 0.00 H new ATOM 426 N ILE A 30 1.945 -1.208 9.707 1.00 0.00 N ATOM 427 CA ILE A 30 3.152 -1.355 10.504 1.00 0.00 C ATOM 428 C ILE A 30 2.977 -0.611 11.829 1.00 0.00 C ATOM 429 O ILE A 30 3.783 -0.768 12.745 1.00 0.00 O ATOM 430 CB ILE A 30 4.378 -0.906 9.705 1.00 0.00 C ATOM 431 CG1 ILE A 30 4.277 0.573 9.330 1.00 0.00 C ATOM 432 CG2 ILE A 30 4.588 -1.796 8.478 1.00 0.00 C ATOM 433 CD1 ILE A 30 5.626 1.275 9.497 1.00 0.00 C ATOM 0 H ILE A 30 2.068 -0.690 8.837 1.00 0.00 H new ATOM 0 HA ILE A 30 3.323 -2.404 10.747 1.00 0.00 H new ATOM 0 HB ILE A 30 5.258 -1.017 10.338 1.00 0.00 H new ATOM 0 HG12 ILE A 30 3.939 0.668 8.298 1.00 0.00 H new ATOM 0 HG13 ILE A 30 3.530 1.060 9.956 1.00 0.00 H new ATOM 0 HG21 ILE A 30 5.465 -1.456 7.928 1.00 0.00 H new ATOM 0 HG22 ILE A 30 4.738 -2.827 8.798 1.00 0.00 H new ATOM 0 HG23 ILE A 30 3.711 -1.740 7.833 1.00 0.00 H new ATOM 0 HD11 ILE A 30 5.526 2.325 9.224 1.00 0.00 H new ATOM 0 HD12 ILE A 30 5.949 1.199 10.535 1.00 0.00 H new ATOM 0 HD13 ILE A 30 6.365 0.801 8.851 1.00 0.00 H new ATOM 444 N ILE A 31 1.917 0.183 11.890 1.00 0.00 N ATOM 445 CA ILE A 31 1.626 0.951 13.088 1.00 0.00 C ATOM 446 C ILE A 31 0.999 0.032 14.139 1.00 0.00 C ATOM 447 O ILE A 31 1.680 -0.423 15.056 1.00 0.00 O ATOM 448 CB ILE A 31 0.766 2.171 12.747 1.00 0.00 C ATOM 449 CG1 ILE A 31 1.358 2.945 11.568 1.00 0.00 C ATOM 450 CG2 ILE A 31 0.566 3.061 13.975 1.00 0.00 C ATOM 451 CD1 ILE A 31 2.883 3.004 11.660 1.00 0.00 C ATOM 0 H ILE A 31 1.250 0.310 11.129 1.00 0.00 H new ATOM 0 HA ILE A 31 2.546 1.347 13.518 1.00 0.00 H new ATOM 0 HB ILE A 31 -0.219 1.820 12.440 1.00 0.00 H new ATOM 0 HG12 ILE A 31 1.065 2.469 10.632 1.00 0.00 H new ATOM 0 HG13 ILE A 31 0.952 3.956 11.552 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -0.048 3.920 13.705 1.00 0.00 H new ATOM 0 HG22 ILE A 31 0.069 2.491 14.760 1.00 0.00 H new ATOM 0 HG23 ILE A 31 1.535 3.406 14.336 1.00 0.00 H new ATOM 0 HD11 ILE A 31 3.278 3.560 10.809 1.00 0.00 H new ATOM 0 HD12 ILE A 31 3.173 3.502 12.585 1.00 0.00 H new ATOM 0 HD13 ILE A 31 3.287 1.992 11.651 1.00 0.00 H new ATOM 462 N CYS A 32 -0.291 -0.214 13.969 1.00 0.00 N ATOM 463 CA CYS A 32 -1.018 -1.072 14.891 1.00 0.00 C ATOM 464 C CYS A 32 -1.011 -2.495 14.330 1.00 0.00 C ATOM 465 O CYS A 32 -0.656 -3.441 15.031 1.00 0.00 O ATOM 466 CB CYS A 32 -2.439 -0.562 15.137 1.00 0.00 C ATOM 467 SG CYS A 32 -3.402 -1.815 16.059 1.00 0.00 S ATOM 0 H CYS A 32 -0.853 0.165 13.207 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.526 -1.064 15.864 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -2.407 0.371 15.700 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -2.926 -0.344 14.186 1.00 0.00 H new ATOM 0 HG CYS A 32 -4.607 -1.372 16.265 1.00 0.00 H new ATOM 472 N GLY A 33 -1.408 -2.603 13.070 1.00 0.00 N ATOM 473 CA GLY A 33 -1.452 -3.894 12.407 1.00 0.00 C ATOM 474 C GLY A 33 -2.792 -4.102 11.698 1.00 0.00 C ATOM 475 O GLY A 33 -3.279 -5.227 11.599 1.00 0.00 O ATOM 0 H GLY A 33 -1.702 -1.816 12.491 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -0.639 -3.963 11.684 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -1.296 -4.687 13.138 1.00 0.00 H new ATOM 479 N ARG A 34 -3.351 -2.998 11.223 1.00 0.00 N ATOM 480 CA ARG A 34 -4.625 -3.044 10.527 1.00 0.00 C ATOM 481 C ARG A 34 -4.403 -3.254 9.027 1.00 0.00 C ATOM 482 O ARG A 34 -3.437 -2.743 8.462 1.00 0.00 O ATOM 483 CB ARG A 34 -5.417 -1.753 10.742 1.00 0.00 C ATOM 484 CG ARG A 34 -5.388 -0.876 9.489 1.00 0.00 C ATOM 485 CD ARG A 34 -5.842 0.550 9.807 1.00 0.00 C ATOM 486 NE ARG A 34 -6.874 0.528 10.868 1.00 0.00 N ATOM 487 CZ ARG A 34 -8.158 0.160 10.667 1.00 0.00 C ATOM 488 NH1 ARG A 34 -8.578 -0.220 9.442 1.00 0.00 N ATOM 489 NH2 ARG A 34 -8.996 0.178 11.687 1.00 0.00 N ATOM 0 H ARG A 34 -2.944 -2.066 11.307 1.00 0.00 H new ATOM 0 HA ARG A 34 -5.195 -3.879 10.934 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -6.449 -1.994 10.998 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -5.000 -1.202 11.585 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -4.379 -0.857 9.077 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -6.036 -1.306 8.725 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -4.990 1.148 10.129 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -6.241 1.022 8.909 1.00 0.00 H new ATOM 0 HE ARG A 34 -6.598 0.808 11.809 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -7.924 -0.231 8.659 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -9.549 -0.496 9.299 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -8.670 0.467 12.609 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -9.969 -0.097 11.553 1.00 0.00 H new ATOM 499 N THR A 35 -5.313 -4.006 8.426 1.00 0.00 N ATOM 500 CA THR A 35 -5.228 -4.290 7.004 1.00 0.00 C ATOM 501 C THR A 35 -5.292 -2.991 6.197 1.00 0.00 C ATOM 502 O THR A 35 -6.232 -2.210 6.342 1.00 0.00 O ATOM 503 CB THR A 35 -6.342 -5.278 6.652 1.00 0.00 C ATOM 504 OG1 THR A 35 -6.278 -6.256 7.687 1.00 0.00 O ATOM 505 CG2 THR A 35 -6.043 -6.067 5.376 1.00 0.00 C ATOM 0 H THR A 35 -6.113 -4.427 8.898 1.00 0.00 H new ATOM 0 HA THR A 35 -4.273 -4.749 6.749 1.00 0.00 H new ATOM 0 HB THR A 35 -7.282 -4.738 6.534 1.00 0.00 H new ATOM 0 HG1 THR A 35 -6.968 -6.936 7.538 1.00 0.00 H new ATOM 0 HG21 THR A 35 -6.865 -6.753 5.172 1.00 0.00 H new ATOM 0 HG22 THR A 35 -5.930 -5.377 4.540 1.00 0.00 H new ATOM 0 HG23 THR A 35 -5.121 -6.634 5.506 1.00 0.00 H new ATOM 513 N VAL A 36 -4.280 -2.800 5.363 1.00 0.00 N ATOM 514 CA VAL A 36 -4.209 -1.610 4.533 1.00 0.00 C ATOM 515 C VAL A 36 -4.342 -2.011 3.063 1.00 0.00 C ATOM 516 O VAL A 36 -4.579 -1.163 2.204 1.00 0.00 O ATOM 517 CB VAL A 36 -2.919 -0.842 4.829 1.00 0.00 C ATOM 518 CG1 VAL A 36 -3.039 -0.048 6.130 1.00 0.00 C ATOM 519 CG2 VAL A 36 -1.716 -1.787 4.873 1.00 0.00 C ATOM 0 H VAL A 36 -3.503 -3.450 5.245 1.00 0.00 H new ATOM 0 HA VAL A 36 -5.033 -0.935 4.762 1.00 0.00 H new ATOM 0 HB VAL A 36 -2.759 -0.132 4.017 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -2.108 0.488 6.316 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -3.859 0.666 6.046 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -3.236 -0.731 6.956 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -0.812 -1.216 5.085 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -1.867 -2.531 5.655 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -1.611 -2.288 3.911 1.00 0.00 H new ATOM 529 N ALA A 37 -4.184 -3.303 2.818 1.00 0.00 N ATOM 530 CA ALA A 37 -4.284 -3.826 1.466 1.00 0.00 C ATOM 531 C ALA A 37 -4.481 -5.343 1.524 1.00 0.00 C ATOM 532 O ALA A 37 -3.933 -6.010 2.400 1.00 0.00 O ATOM 533 CB ALA A 37 -3.038 -3.430 0.671 1.00 0.00 C ATOM 0 H ALA A 37 -3.987 -4.004 3.533 1.00 0.00 H new ATOM 0 HA ALA A 37 -5.146 -3.400 0.953 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -3.113 -3.823 -0.343 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -2.960 -2.343 0.635 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -2.152 -3.842 1.154 1.00 0.00 H new ATOM 539 N GLU A 38 -5.266 -5.842 0.580 1.00 0.00 N ATOM 540 CA GLU A 38 -5.542 -7.266 0.513 1.00 0.00 C ATOM 541 C GLU A 38 -5.148 -7.820 -0.858 1.00 0.00 C ATOM 542 O GLU A 38 -5.400 -7.188 -1.882 1.00 0.00 O ATOM 543 CB GLU A 38 -7.013 -7.555 0.817 1.00 0.00 C ATOM 544 CG GLU A 38 -7.153 -8.432 2.064 1.00 0.00 C ATOM 545 CD GLU A 38 -8.483 -9.188 2.055 1.00 0.00 C ATOM 546 OE1 GLU A 38 -9.531 -8.596 1.756 1.00 0.00 O ATOM 547 OE2 GLU A 38 -8.404 -10.435 2.374 1.00 0.00 O ATOM 0 H GLU A 38 -5.719 -5.285 -0.144 1.00 0.00 H new ATOM 0 HA GLU A 38 -4.942 -7.767 1.273 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -7.548 -6.617 0.965 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -7.473 -8.053 -0.036 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -6.327 -9.142 2.108 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -7.089 -7.812 2.958 1.00 0.00 H new ATOM 616 N ASN A 45 -5.317 -5.373 -4.023 1.00 0.00 N ATOM 617 CA ASN A 45 -5.821 -4.013 -4.103 1.00 0.00 C ATOM 618 C ASN A 45 -5.557 -3.297 -2.776 1.00 0.00 C ATOM 619 O ASN A 45 -5.657 -3.902 -1.710 1.00 0.00 O ATOM 620 CB ASN A 45 -7.330 -3.998 -4.356 1.00 0.00 C ATOM 621 CG ASN A 45 -7.724 -2.821 -5.250 1.00 0.00 C ATOM 622 OD1 ASN A 45 -7.295 -1.695 -5.062 1.00 0.00 O ATOM 623 ND2 ASN A 45 -8.563 -3.144 -6.231 1.00 0.00 N ATOM 0 HA ASN A 45 -5.312 -3.513 -4.927 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -7.633 -4.934 -4.826 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -7.861 -3.932 -3.406 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -8.886 -2.428 -6.882 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -8.883 -4.107 -6.332 1.00 0.00 H new ATOM 629 N ILE A 46 -5.228 -2.018 -2.886 1.00 0.00 N ATOM 630 CA ILE A 46 -4.950 -1.214 -1.709 1.00 0.00 C ATOM 631 C ILE A 46 -6.265 -0.676 -1.142 1.00 0.00 C ATOM 632 O ILE A 46 -6.992 0.043 -1.825 1.00 0.00 O ATOM 633 CB ILE A 46 -3.928 -0.122 -2.034 1.00 0.00 C ATOM 634 CG1 ILE A 46 -2.580 -0.733 -2.423 1.00 0.00 C ATOM 635 CG2 ILE A 46 -3.796 0.868 -0.876 1.00 0.00 C ATOM 636 CD1 ILE A 46 -2.350 -0.638 -3.933 1.00 0.00 C ATOM 0 H ILE A 46 -5.148 -1.519 -3.772 1.00 0.00 H new ATOM 0 HA ILE A 46 -4.492 -1.825 -0.931 1.00 0.00 H new ATOM 0 HB ILE A 46 -4.289 0.439 -2.896 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -1.777 -0.217 -1.896 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -2.546 -1.777 -2.111 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -3.064 1.633 -1.133 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -4.761 1.338 -0.687 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -3.469 0.339 0.019 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -1.385 -1.079 -4.183 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -3.141 -1.175 -4.456 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -2.360 0.409 -4.237 1.00 0.00 H new ATOM 647 N LYS A 47 -6.530 -1.043 0.104 1.00 0.00 N ATOM 648 CA LYS A 47 -7.744 -0.606 0.770 1.00 0.00 C ATOM 649 C LYS A 47 -7.451 0.661 1.575 1.00 0.00 C ATOM 650 O LYS A 47 -7.928 0.811 2.699 1.00 0.00 O ATOM 651 CB LYS A 47 -8.336 -1.743 1.606 1.00 0.00 C ATOM 652 CG LYS A 47 -8.061 -3.101 0.957 1.00 0.00 C ATOM 653 CD LYS A 47 -9.273 -4.026 1.087 1.00 0.00 C ATOM 654 CE LYS A 47 -10.033 -4.122 -0.238 1.00 0.00 C ATOM 655 NZ LYS A 47 -11.468 -3.825 -0.034 1.00 0.00 N ATOM 0 H LYS A 47 -5.924 -1.638 0.669 1.00 0.00 H new ATOM 0 HA LYS A 47 -8.509 -0.349 0.037 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -7.909 -1.722 2.609 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -9.411 -1.598 1.714 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -7.816 -2.962 -0.096 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -7.194 -3.564 1.427 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -8.946 -5.019 1.396 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -9.938 -3.653 1.866 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -9.609 -3.422 -0.959 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -9.918 -5.121 -0.658 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -11.969 -3.894 -0.942 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -11.872 -4.509 0.638 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -11.573 -2.863 0.347 1.00 0.00 H new ATOM 664 N ALA A 48 -6.667 1.541 0.969 1.00 0.00 N ATOM 665 CA ALA A 48 -6.305 2.790 1.616 1.00 0.00 C ATOM 666 C ALA A 48 -6.199 3.894 0.561 1.00 0.00 C ATOM 667 O ALA A 48 -6.132 3.610 -0.634 1.00 0.00 O ATOM 668 CB ALA A 48 -5.003 2.603 2.397 1.00 0.00 C ATOM 0 H ALA A 48 -6.273 1.413 0.037 1.00 0.00 H new ATOM 0 HA ALA A 48 -7.073 3.088 2.330 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -4.732 3.541 2.882 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -5.140 1.830 3.153 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -4.208 2.305 1.713 1.00 0.00 H new ATOM 674 N GLU A 49 -6.185 5.128 1.042 1.00 0.00 N ATOM 675 CA GLU A 49 -6.087 6.275 0.155 1.00 0.00 C ATOM 676 C GLU A 49 -4.665 6.401 -0.396 1.00 0.00 C ATOM 677 O GLU A 49 -3.734 6.711 0.345 1.00 0.00 O ATOM 678 CB GLU A 49 -6.513 7.559 0.869 1.00 0.00 C ATOM 679 CG GLU A 49 -6.414 8.766 -0.065 1.00 0.00 C ATOM 680 CD GLU A 49 -7.011 10.014 0.586 1.00 0.00 C ATOM 681 OE1 GLU A 49 -8.168 10.365 0.308 1.00 0.00 O ATOM 682 OE2 GLU A 49 -6.230 10.629 1.407 1.00 0.00 O ATOM 0 H GLU A 49 -6.240 5.359 2.034 1.00 0.00 H new ATOM 0 HA GLU A 49 -6.768 6.120 -0.682 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -7.537 7.456 1.229 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -5.882 7.719 1.744 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -5.370 8.949 -0.320 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -6.937 8.553 -0.997 1.00 0.00 H new ATOM 688 N ILE A 50 -4.542 6.154 -1.692 1.00 0.00 N ATOM 689 CA ILE A 50 -3.250 6.234 -2.351 1.00 0.00 C ATOM 690 C ILE A 50 -2.924 7.699 -2.647 1.00 0.00 C ATOM 691 O ILE A 50 -3.806 8.472 -3.021 1.00 0.00 O ATOM 692 CB ILE A 50 -3.222 5.335 -3.588 1.00 0.00 C ATOM 693 CG1 ILE A 50 -3.612 3.899 -3.232 1.00 0.00 C ATOM 694 CG2 ILE A 50 -1.861 5.404 -4.285 1.00 0.00 C ATOM 695 CD1 ILE A 50 -2.986 2.902 -4.209 1.00 0.00 C ATOM 0 H ILE A 50 -5.317 5.898 -2.304 1.00 0.00 H new ATOM 0 HA ILE A 50 -2.464 5.858 -1.696 1.00 0.00 H new ATOM 0 HB ILE A 50 -3.965 5.704 -4.295 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -3.287 3.671 -2.217 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -4.697 3.798 -3.250 1.00 0.00 H new ATOM 0 HG21 ILE A 50 -1.868 4.756 -5.161 1.00 0.00 H new ATOM 0 HG22 ILE A 50 -1.662 6.430 -4.594 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -1.083 5.075 -3.596 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -3.279 1.889 -3.933 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -3.332 3.117 -5.220 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -1.900 2.988 -4.171 1.00 0.00 H new ATOM 706 N ILE A 51 -1.656 8.038 -2.469 1.00 0.00 N ATOM 707 CA ILE A 51 -1.204 9.398 -2.714 1.00 0.00 C ATOM 708 C ILE A 51 -0.596 9.484 -4.116 1.00 0.00 C ATOM 709 O ILE A 51 -1.013 10.308 -4.927 1.00 0.00 O ATOM 710 CB ILE A 51 -0.256 9.854 -1.602 1.00 0.00 C ATOM 711 CG1 ILE A 51 -1.036 10.290 -0.361 1.00 0.00 C ATOM 712 CG2 ILE A 51 0.686 10.952 -2.102 1.00 0.00 C ATOM 713 CD1 ILE A 51 -1.573 9.077 0.402 1.00 0.00 C ATOM 0 H ILE A 51 -0.927 7.395 -2.158 1.00 0.00 H new ATOM 0 HA ILE A 51 -2.045 10.091 -2.689 1.00 0.00 H new ATOM 0 HB ILE A 51 0.363 9.005 -1.311 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -0.390 10.878 0.291 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -1.864 10.935 -0.655 1.00 0.00 H new ATOM 0 HG21 ILE A 51 1.349 11.259 -1.293 1.00 0.00 H new ATOM 0 HG22 ILE A 51 1.279 10.572 -2.933 1.00 0.00 H new ATOM 0 HG23 ILE A 51 0.101 11.809 -2.436 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -2.124 9.414 1.280 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -2.237 8.505 -0.246 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -0.741 8.447 0.716 1.00 0.00 H new ATOM 724 N GLU A 52 0.381 8.622 -4.355 1.00 0.00 N ATOM 725 CA GLU A 52 1.051 8.592 -5.645 1.00 0.00 C ATOM 726 C GLU A 52 2.263 7.659 -5.591 1.00 0.00 C ATOM 727 O GLU A 52 2.412 6.883 -4.649 1.00 0.00 O ATOM 728 CB GLU A 52 1.462 9.998 -6.083 1.00 0.00 C ATOM 729 CG GLU A 52 0.717 10.416 -7.353 1.00 0.00 C ATOM 730 CD GLU A 52 1.643 11.169 -8.310 1.00 0.00 C ATOM 731 OE1 GLU A 52 2.824 10.812 -8.439 1.00 0.00 O ATOM 732 OE2 GLU A 52 1.097 12.157 -8.933 1.00 0.00 O ATOM 0 H GLU A 52 0.725 7.940 -3.679 1.00 0.00 H new ATOM 0 HA GLU A 52 0.351 8.206 -6.387 1.00 0.00 H new ATOM 0 HB2 GLU A 52 1.252 10.708 -5.283 1.00 0.00 H new ATOM 0 HB3 GLU A 52 2.537 10.028 -6.261 1.00 0.00 H new ATOM 0 HG2 GLU A 52 0.315 9.533 -7.850 1.00 0.00 H new ATOM 0 HG3 GLU A 52 -0.131 11.048 -7.090 1.00 0.00 H new ATOM 738 N TYR A 53 3.098 7.766 -6.614 1.00 0.00 N ATOM 739 CA TYR A 53 4.293 6.942 -6.695 1.00 0.00 C ATOM 740 C TYR A 53 5.384 7.465 -5.760 1.00 0.00 C ATOM 741 O TYR A 53 5.540 8.675 -5.598 1.00 0.00 O ATOM 742 CB TYR A 53 4.781 7.049 -8.141 1.00 0.00 C ATOM 743 CG TYR A 53 4.009 6.168 -9.125 1.00 0.00 C ATOM 744 CD1 TYR A 53 2.631 6.222 -9.165 1.00 0.00 C ATOM 745 CD2 TYR A 53 4.691 5.321 -9.975 1.00 0.00 C ATOM 746 CE1 TYR A 53 1.903 5.393 -10.092 1.00 0.00 C ATOM 747 CE2 TYR A 53 3.964 4.492 -10.901 1.00 0.00 C ATOM 748 CZ TYR A 53 2.606 4.569 -10.913 1.00 0.00 C ATOM 749 OH TYR A 53 1.920 3.786 -11.789 1.00 0.00 O ATOM 0 H TYR A 53 2.971 8.411 -7.394 1.00 0.00 H new ATOM 0 HA TYR A 53 4.072 5.915 -6.403 1.00 0.00 H new ATOM 0 HB2 TYR A 53 4.706 8.088 -8.463 1.00 0.00 H new ATOM 0 HB3 TYR A 53 5.836 6.779 -8.178 1.00 0.00 H new ATOM 0 HD1 TYR A 53 2.098 6.886 -8.501 1.00 0.00 H new ATOM 0 HD2 TYR A 53 5.770 5.280 -9.946 1.00 0.00 H new ATOM 0 HE1 TYR A 53 0.824 5.426 -10.133 1.00 0.00 H new ATOM 0 HE2 TYR A 53 4.485 3.824 -11.571 1.00 0.00 H new ATOM 0 HH TYR A 53 2.552 3.250 -12.313 1.00 0.00 H new ATOM 758 N VAL A 54 6.111 6.529 -5.169 1.00 0.00 N ATOM 759 CA VAL A 54 7.185 6.881 -4.254 1.00 0.00 C ATOM 760 C VAL A 54 8.473 7.107 -5.050 1.00 0.00 C ATOM 761 O VAL A 54 8.505 6.892 -6.260 1.00 0.00 O ATOM 762 CB VAL A 54 7.329 5.803 -3.178 1.00 0.00 C ATOM 763 CG1 VAL A 54 7.553 6.432 -1.801 1.00 0.00 C ATOM 764 CG2 VAL A 54 6.113 4.875 -3.165 1.00 0.00 C ATOM 0 H VAL A 54 5.978 5.527 -5.305 1.00 0.00 H new ATOM 0 HA VAL A 54 6.956 7.812 -3.735 1.00 0.00 H new ATOM 0 HB VAL A 54 8.206 5.202 -3.420 1.00 0.00 H new ATOM 0 HG11 VAL A 54 7.652 5.645 -1.053 1.00 0.00 H new ATOM 0 HG12 VAL A 54 8.463 7.032 -1.819 1.00 0.00 H new ATOM 0 HG13 VAL A 54 6.704 7.067 -1.549 1.00 0.00 H new ATOM 0 HG21 VAL A 54 6.241 4.118 -2.391 1.00 0.00 H new ATOM 0 HG22 VAL A 54 5.214 5.456 -2.959 1.00 0.00 H new ATOM 0 HG23 VAL A 54 6.016 4.389 -4.136 1.00 0.00 H new