USER MOD reduce.3.24.130724 H: found=0, std=0, add=314, rem=0, adj=8 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 152:sc= -8.99! USER MOD Set 1.2: A 13 CYS SG : rot 120:sc= -1.62 USER MOD Set 1.3: A 29 CYS SG : rot -150:sc= -0.976 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HE2:sc= -1.01 K(o=-1,f=-2.3) USER MOD Single : A 17 GLN : amide:sc= -2.37! C(o=-2.4!,f=-2.1!) 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= 0.0231 USER MOD Single : A 45 ASN : amide:sc= -0.0063 K(o=-0.0063,f=-1.1) USER MOD Single : A 47 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0869) USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 62 N PHE A 5 6.884 0.786 -6.992 1.00 0.00 N ATOM 63 CA PHE A 5 6.639 1.248 -5.636 1.00 0.00 C ATOM 64 C PHE A 5 5.532 2.303 -5.607 1.00 0.00 C ATOM 65 O PHE A 5 5.441 3.136 -6.508 1.00 0.00 O ATOM 66 CB PHE A 5 7.941 1.876 -5.134 1.00 0.00 C ATOM 67 CG PHE A 5 8.618 2.798 -6.151 1.00 0.00 C ATOM 68 CD1 PHE A 5 8.076 4.012 -6.435 1.00 0.00 C ATOM 69 CD2 PHE A 5 9.763 2.402 -6.769 1.00 0.00 C ATOM 70 CE1 PHE A 5 8.705 4.867 -7.378 1.00 0.00 C ATOM 71 CE2 PHE A 5 10.392 3.257 -7.712 1.00 0.00 C ATOM 72 CZ PHE A 5 9.850 4.471 -7.997 1.00 0.00 C ATOM 0 HA PHE A 5 6.323 0.413 -5.010 1.00 0.00 H new ATOM 0 HB2 PHE A 5 7.733 2.443 -4.227 1.00 0.00 H new ATOM 0 HB3 PHE A 5 8.635 1.081 -4.861 1.00 0.00 H new ATOM 0 HD1 PHE A 5 7.167 4.326 -5.943 1.00 0.00 H new ATOM 0 HD2 PHE A 5 10.194 1.438 -6.543 1.00 0.00 H new ATOM 0 HE1 PHE A 5 8.275 5.831 -7.604 1.00 0.00 H new ATOM 0 HE2 PHE A 5 11.301 2.943 -8.203 1.00 0.00 H new ATOM 0 HZ PHE A 5 10.328 5.121 -8.715 1.00 0.00 H new ATOM 81 N VAL A 6 4.719 2.235 -4.563 1.00 0.00 N ATOM 82 CA VAL A 6 3.623 3.175 -4.407 1.00 0.00 C ATOM 83 C VAL A 6 3.443 3.500 -2.922 1.00 0.00 C ATOM 84 O VAL A 6 3.343 2.596 -2.093 1.00 0.00 O ATOM 85 CB VAL A 6 2.354 2.614 -5.053 1.00 0.00 C ATOM 86 CG1 VAL A 6 2.698 1.711 -6.239 1.00 0.00 C ATOM 87 CG2 VAL A 6 1.500 1.868 -4.026 1.00 0.00 C ATOM 0 H VAL A 6 4.798 1.544 -3.817 1.00 0.00 H new ATOM 0 HA VAL A 6 3.847 4.110 -4.921 1.00 0.00 H new ATOM 0 HB VAL A 6 1.769 3.454 -5.428 1.00 0.00 H new ATOM 0 HG11 VAL A 6 1.779 1.325 -6.681 1.00 0.00 H new ATOM 0 HG12 VAL A 6 3.247 2.285 -6.986 1.00 0.00 H new ATOM 0 HG13 VAL A 6 3.313 0.879 -5.896 1.00 0.00 H new ATOM 0 HG21 VAL A 6 0.604 1.479 -4.511 1.00 0.00 H new ATOM 0 HG22 VAL A 6 2.074 1.041 -3.607 1.00 0.00 H new ATOM 0 HG23 VAL A 6 1.212 2.551 -3.227 1.00 0.00 H new ATOM 97 N LYS A 7 3.408 4.791 -2.631 1.00 0.00 N ATOM 98 CA LYS A 7 3.243 5.246 -1.261 1.00 0.00 C ATOM 99 C LYS A 7 1.755 5.452 -0.972 1.00 0.00 C ATOM 100 O LYS A 7 1.093 6.248 -1.639 1.00 0.00 O ATOM 101 CB LYS A 7 4.097 6.489 -1.002 1.00 0.00 C ATOM 102 CG LYS A 7 3.471 7.368 0.083 1.00 0.00 C ATOM 103 CD LYS A 7 4.304 8.631 0.313 1.00 0.00 C ATOM 104 CE LYS A 7 5.698 8.280 0.837 1.00 0.00 C ATOM 105 NZ LYS A 7 6.421 9.505 1.246 1.00 0.00 N ATOM 0 H LYS A 7 3.491 5.538 -3.321 1.00 0.00 H new ATOM 0 HA LYS A 7 3.602 4.490 -0.563 1.00 0.00 H new ATOM 0 HB2 LYS A 7 5.100 6.189 -0.698 1.00 0.00 H new ATOM 0 HB3 LYS A 7 4.201 7.062 -1.924 1.00 0.00 H new ATOM 0 HG2 LYS A 7 2.457 7.644 -0.208 1.00 0.00 H new ATOM 0 HG3 LYS A 7 3.394 6.805 1.013 1.00 0.00 H new ATOM 0 HD2 LYS A 7 4.392 9.188 -0.620 1.00 0.00 H new ATOM 0 HD3 LYS A 7 3.797 9.281 1.026 1.00 0.00 H new ATOM 0 HE2 LYS A 7 5.614 7.600 1.685 1.00 0.00 H new ATOM 0 HE3 LYS A 7 6.263 7.758 0.065 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 7.365 9.249 1.599 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 6.518 10.140 0.428 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 5.889 9.987 1.998 1.00 0.00 H new ATOM 114 N VAL A 8 1.271 4.721 0.021 1.00 0.00 N ATOM 115 CA VAL A 8 -0.127 4.813 0.406 1.00 0.00 C ATOM 116 C VAL A 8 -0.222 5.296 1.854 1.00 0.00 C ATOM 117 O VAL A 8 0.776 5.319 2.571 1.00 0.00 O ATOM 118 CB VAL A 8 -0.823 3.469 0.177 1.00 0.00 C ATOM 119 CG1 VAL A 8 -1.058 3.220 -1.314 1.00 0.00 C ATOM 120 CG2 VAL A 8 -0.024 2.325 0.805 1.00 0.00 C ATOM 0 H VAL A 8 1.822 4.062 0.571 1.00 0.00 H new ATOM 0 HA VAL A 8 -0.647 5.543 -0.215 1.00 0.00 H new ATOM 0 HB VAL A 8 -1.796 3.507 0.667 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -1.554 2.259 -1.449 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -1.686 4.012 -1.721 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -0.102 3.211 -1.837 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -0.540 1.381 0.628 1.00 0.00 H new ATOM 0 HG22 VAL A 8 0.969 2.286 0.357 1.00 0.00 H new ATOM 0 HG23 VAL A 8 0.069 2.492 1.878 1.00 0.00 H new ATOM 130 N LYS A 9 -1.433 5.671 2.241 1.00 0.00 N ATOM 131 CA LYS A 9 -1.672 6.153 3.590 1.00 0.00 C ATOM 132 C LYS A 9 -2.925 5.481 4.153 1.00 0.00 C ATOM 133 O LYS A 9 -3.926 5.339 3.452 1.00 0.00 O ATOM 134 CB LYS A 9 -1.731 7.682 3.611 1.00 0.00 C ATOM 135 CG LYS A 9 -2.480 8.185 4.847 1.00 0.00 C ATOM 136 CD LYS A 9 -1.826 9.450 5.408 1.00 0.00 C ATOM 137 CE LYS A 9 -2.881 10.494 5.780 1.00 0.00 C ATOM 138 NZ LYS A 9 -3.071 11.456 4.672 1.00 0.00 N ATOM 0 H LYS A 9 -2.259 5.650 1.643 1.00 0.00 H new ATOM 0 HA LYS A 9 -0.843 5.881 4.244 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -0.720 8.089 3.604 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -2.226 8.043 2.709 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -3.518 8.392 4.588 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -2.491 7.408 5.611 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -1.233 9.198 6.287 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -1.141 9.867 4.670 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -3.826 10.000 6.007 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -2.574 11.024 6.681 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -3.790 12.158 4.941 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -2.172 11.940 4.474 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -3.385 10.948 3.821 1.00 0.00 H new ATOM 147 N CYS A 10 -2.831 5.086 5.414 1.00 0.00 N ATOM 148 CA CYS A 10 -3.946 4.432 6.080 1.00 0.00 C ATOM 149 C CYS A 10 -5.034 5.477 6.332 1.00 0.00 C ATOM 150 O CYS A 10 -4.754 6.559 6.846 1.00 0.00 O ATOM 151 CB CYS A 10 -3.506 3.741 7.372 1.00 0.00 C ATOM 152 SG CYS A 10 -4.533 2.256 7.667 1.00 0.00 S ATOM 0 H CYS A 10 -2.000 5.206 5.993 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.343 3.643 5.442 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.455 3.459 7.304 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.598 4.430 8.212 1.00 0.00 H new ATOM 0 HG CYS A 10 -3.851 1.385 8.350 1.00 0.00 H new ATOM 157 N PRO A 11 -6.286 5.108 5.949 1.00 0.00 N ATOM 158 CA PRO A 11 -7.417 6.001 6.129 1.00 0.00 C ATOM 159 C PRO A 11 -7.845 6.055 7.597 1.00 0.00 C ATOM 160 O PRO A 11 -8.259 7.104 8.088 1.00 0.00 O ATOM 161 CB PRO A 11 -8.500 5.453 5.214 1.00 0.00 C ATOM 162 CG PRO A 11 -8.102 4.017 4.911 1.00 0.00 C ATOM 163 CD PRO A 11 -6.654 3.835 5.337 1.00 0.00 C ATOM 0 HA PRO A 11 -7.182 7.034 5.872 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -9.477 5.494 5.696 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -8.572 6.040 4.298 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -8.748 3.321 5.446 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -8.217 3.805 3.848 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -6.549 3.011 6.043 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -6.016 3.607 4.484 1.00 0.00 H new ATOM 168 N ASP A 12 -7.730 4.911 8.256 1.00 0.00 N ATOM 169 CA ASP A 12 -8.100 4.816 9.657 1.00 0.00 C ATOM 170 C ASP A 12 -6.908 5.228 10.525 1.00 0.00 C ATOM 171 O ASP A 12 -7.069 5.958 11.502 1.00 0.00 O ATOM 172 CB ASP A 12 -8.482 3.381 10.030 1.00 0.00 C ATOM 173 CG ASP A 12 -9.491 2.717 9.092 1.00 0.00 C ATOM 174 OD1 ASP A 12 -9.183 1.714 8.430 1.00 0.00 O ATOM 175 OD2 ASP A 12 -10.652 3.277 9.053 1.00 0.00 O ATOM 0 H ASP A 12 -7.386 4.043 7.845 1.00 0.00 H new ATOM 0 HA ASP A 12 -8.954 5.472 9.825 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -7.577 2.774 10.054 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -8.892 3.381 11.040 1.00 0.00 H new ATOM 180 N CYS A 13 -5.738 4.741 10.136 1.00 0.00 N ATOM 181 CA CYS A 13 -4.521 5.050 10.866 1.00 0.00 C ATOM 182 C CYS A 13 -4.113 6.487 10.534 1.00 0.00 C ATOM 183 O CYS A 13 -3.499 7.167 11.355 1.00 0.00 O ATOM 184 CB CYS A 13 -3.404 4.053 10.549 1.00 0.00 C ATOM 185 SG CYS A 13 -2.684 3.406 12.102 1.00 0.00 S ATOM 0 H CYS A 13 -5.608 4.135 9.326 1.00 0.00 H new ATOM 0 HA CYS A 13 -4.704 4.963 11.937 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -3.798 3.231 9.951 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.630 4.538 9.954 1.00 0.00 H new ATOM 0 HG CYS A 13 -2.834 2.115 12.145 1.00 0.00 H new ATOM 190 N GLU A 14 -4.471 6.907 9.329 1.00 0.00 N ATOM 191 CA GLU A 14 -4.151 8.251 8.880 1.00 0.00 C ATOM 192 C GLU A 14 -2.637 8.413 8.727 1.00 0.00 C ATOM 193 O GLU A 14 -2.147 9.519 8.506 1.00 0.00 O ATOM 194 CB GLU A 14 -4.721 9.300 9.837 1.00 0.00 C ATOM 195 CG GLU A 14 -6.238 9.420 9.679 1.00 0.00 C ATOM 196 CD GLU A 14 -6.691 10.874 9.817 1.00 0.00 C ATOM 197 OE1 GLU A 14 -6.867 11.365 10.942 1.00 0.00 O ATOM 198 OE2 GLU A 14 -6.858 11.501 8.702 1.00 0.00 O ATOM 0 H GLU A 14 -4.979 6.340 8.650 1.00 0.00 H new ATOM 0 HA GLU A 14 -4.614 8.407 7.906 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -4.479 9.029 10.865 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -4.254 10.266 9.643 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -6.537 9.033 8.705 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -6.735 8.808 10.431 1.00 0.00 H new ATOM 204 N HIS A 15 -1.939 7.294 8.852 1.00 0.00 N ATOM 205 CA HIS A 15 -0.491 7.298 8.731 1.00 0.00 C ATOM 206 C HIS A 15 -0.093 6.890 7.311 1.00 0.00 C ATOM 207 O HIS A 15 -0.814 6.143 6.651 1.00 0.00 O ATOM 208 CB HIS A 15 0.146 6.411 9.802 1.00 0.00 C ATOM 209 CG HIS A 15 1.654 6.491 9.850 1.00 0.00 C ATOM 210 ND1 HIS A 15 2.472 5.665 9.099 1.00 0.00 N ATOM 211 CD2 HIS A 15 2.481 7.308 10.563 1.00 0.00 C ATOM 212 CE1 HIS A 15 3.733 5.978 9.359 1.00 0.00 C ATOM 213 NE2 HIS A 15 3.737 6.996 10.266 1.00 0.00 N ATOM 0 H HIS A 15 -2.349 6.378 9.036 1.00 0.00 H new ATOM 0 HA HIS A 15 -0.112 8.305 8.902 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -0.254 6.692 10.776 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -0.147 5.376 9.624 1.00 0.00 H new ATOM 0 HD1 HIS A 15 2.158 4.939 8.455 1.00 0.00 H new ATOM 0 HD2 HIS A 15 2.168 8.078 11.252 1.00 0.00 H new ATOM 0 HE1 HIS A 15 4.605 5.509 8.928 1.00 0.00 H new ATOM 220 N GLU A 16 1.052 7.399 6.882 1.00 0.00 N ATOM 221 CA GLU A 16 1.554 7.098 5.552 1.00 0.00 C ATOM 222 C GLU A 16 2.409 5.829 5.583 1.00 0.00 C ATOM 223 O GLU A 16 3.201 5.632 6.503 1.00 0.00 O ATOM 224 CB GLU A 16 2.344 8.278 4.983 1.00 0.00 C ATOM 225 CG GLU A 16 1.465 9.526 4.878 1.00 0.00 C ATOM 226 CD GLU A 16 2.319 10.791 4.777 1.00 0.00 C ATOM 227 OE1 GLU A 16 3.255 10.971 5.570 1.00 0.00 O ATOM 228 OE2 GLU A 16 1.982 11.603 3.834 1.00 0.00 O ATOM 0 H GLU A 16 1.647 8.018 7.432 1.00 0.00 H new ATOM 0 HA GLU A 16 0.702 6.924 4.894 1.00 0.00 H new ATOM 0 HB2 GLU A 16 3.203 8.486 5.621 1.00 0.00 H new ATOM 0 HB3 GLU A 16 2.733 8.019 3.998 1.00 0.00 H new ATOM 0 HG2 GLU A 16 0.819 9.448 4.003 1.00 0.00 H new ATOM 0 HG3 GLU A 16 0.814 9.591 5.750 1.00 0.00 H new ATOM 234 N GLN A 17 2.220 5.002 4.566 1.00 0.00 N ATOM 235 CA GLN A 17 2.964 3.758 4.464 1.00 0.00 C ATOM 236 C GLN A 17 3.310 3.464 3.003 1.00 0.00 C ATOM 237 O GLN A 17 2.660 3.975 2.092 1.00 0.00 O ATOM 238 CB GLN A 17 2.183 2.599 5.087 1.00 0.00 C ATOM 239 CG GLN A 17 2.773 2.205 6.443 1.00 0.00 C ATOM 240 CD GLN A 17 3.705 0.999 6.305 1.00 0.00 C ATOM 241 OE1 GLN A 17 4.914 1.098 6.437 1.00 0.00 O ATOM 242 NE2 GLN A 17 3.077 -0.141 6.033 1.00 0.00 N ATOM 0 H GLN A 17 1.562 5.169 3.805 1.00 0.00 H new ATOM 0 HA GLN A 17 3.894 3.867 5.022 1.00 0.00 H new ATOM 0 HB2 GLN A 17 1.138 2.885 5.210 1.00 0.00 H new ATOM 0 HB3 GLN A 17 2.202 1.741 4.415 1.00 0.00 H new ATOM 0 HG2 GLN A 17 3.322 3.047 6.863 1.00 0.00 H new ATOM 0 HG3 GLN A 17 1.968 1.970 7.139 1.00 0.00 H new ATOM 0 HE21 GLN A 17 2.062 -0.153 5.935 1.00 0.00 H new ATOM 0 HE22 GLN A 17 3.610 -1.003 5.922 1.00 0.00 H new ATOM 249 N VAL A 18 4.334 2.641 2.825 1.00 0.00 N ATOM 250 CA VAL A 18 4.774 2.273 1.490 1.00 0.00 C ATOM 251 C VAL A 18 4.597 0.766 1.297 1.00 0.00 C ATOM 252 O VAL A 18 5.239 -0.031 1.979 1.00 0.00 O ATOM 253 CB VAL A 18 6.213 2.739 1.267 1.00 0.00 C ATOM 254 CG1 VAL A 18 6.690 2.390 -0.144 1.00 0.00 C ATOM 255 CG2 VAL A 18 6.353 4.239 1.536 1.00 0.00 C ATOM 0 H VAL A 18 4.871 2.219 3.583 1.00 0.00 H new ATOM 0 HA VAL A 18 4.165 2.771 0.736 1.00 0.00 H new ATOM 0 HB VAL A 18 6.849 2.210 1.977 1.00 0.00 H new ATOM 0 HG11 VAL A 18 7.716 2.732 -0.276 1.00 0.00 H new ATOM 0 HG12 VAL A 18 6.647 1.310 -0.286 1.00 0.00 H new ATOM 0 HG13 VAL A 18 6.047 2.878 -0.877 1.00 0.00 H new ATOM 0 HG21 VAL A 18 7.386 4.544 1.370 1.00 0.00 H new ATOM 0 HG22 VAL A 18 5.699 4.792 0.862 1.00 0.00 H new ATOM 0 HG23 VAL A 18 6.074 4.451 2.568 1.00 0.00 H new ATOM 265 N ILE A 19 3.722 0.419 0.364 1.00 0.00 N ATOM 266 CA ILE A 19 3.453 -0.979 0.073 1.00 0.00 C ATOM 267 C ILE A 19 3.426 -1.183 -1.443 1.00 0.00 C ATOM 268 O ILE A 19 3.367 -0.218 -2.202 1.00 0.00 O ATOM 269 CB ILE A 19 2.174 -1.436 0.778 1.00 0.00 C ATOM 270 CG1 ILE A 19 0.962 -0.642 0.285 1.00 0.00 C ATOM 271 CG2 ILE A 19 2.329 -1.361 2.298 1.00 0.00 C ATOM 272 CD1 ILE A 19 -0.180 -1.577 -0.116 1.00 0.00 C ATOM 0 H ILE A 19 3.190 1.082 -0.200 1.00 0.00 H new ATOM 0 HA ILE A 19 4.249 -1.611 0.466 1.00 0.00 H new ATOM 0 HB ILE A 19 1.999 -2.481 0.524 1.00 0.00 H new ATOM 0 HG12 ILE A 19 0.624 0.036 1.069 1.00 0.00 H new ATOM 0 HG13 ILE A 19 1.249 -0.026 -0.567 1.00 0.00 H new ATOM 0 HG21 ILE A 19 1.406 -1.691 2.775 1.00 0.00 H new ATOM 0 HG22 ILE A 19 3.150 -2.005 2.612 1.00 0.00 H new ATOM 0 HG23 ILE A 19 2.541 -0.333 2.592 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -1.029 -0.987 -0.462 1.00 0.00 H new ATOM 0 HD12 ILE A 19 0.154 -2.237 -0.917 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -0.481 -2.174 0.745 1.00 0.00 H new ATOM 365 N ILE A 26 -0.906 -10.585 2.905 1.00 0.00 N ATOM 366 CA ILE A 26 -1.723 -9.556 3.525 1.00 0.00 C ATOM 367 C ILE A 26 -0.813 -8.466 4.096 1.00 0.00 C ATOM 368 O ILE A 26 0.231 -8.763 4.674 1.00 0.00 O ATOM 369 CB ILE A 26 -2.667 -10.173 4.559 1.00 0.00 C ATOM 370 CG1 ILE A 26 -3.504 -11.293 3.937 1.00 0.00 C ATOM 371 CG2 ILE A 26 -3.541 -9.100 5.211 1.00 0.00 C ATOM 372 CD1 ILE A 26 -4.216 -12.109 5.018 1.00 0.00 C ATOM 0 HA ILE A 26 -2.366 -9.081 2.784 1.00 0.00 H new ATOM 0 HB ILE A 26 -2.064 -10.622 5.348 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -4.239 -10.867 3.255 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -2.862 -11.947 3.346 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -4.203 -9.565 5.942 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -2.906 -8.368 5.710 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -4.137 -8.602 4.446 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -4.804 -12.898 4.550 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -3.477 -12.554 5.684 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -4.875 -11.457 5.591 1.00 0.00 H new ATOM 383 N VAL A 27 -1.245 -7.226 3.917 1.00 0.00 N ATOM 384 CA VAL A 27 -0.483 -6.090 4.407 1.00 0.00 C ATOM 385 C VAL A 27 -1.202 -5.483 5.614 1.00 0.00 C ATOM 386 O VAL A 27 -2.297 -4.940 5.480 1.00 0.00 O ATOM 387 CB VAL A 27 -0.258 -5.083 3.276 1.00 0.00 C ATOM 388 CG1 VAL A 27 0.583 -3.899 3.756 1.00 0.00 C ATOM 389 CG2 VAL A 27 0.385 -5.757 2.063 1.00 0.00 C ATOM 0 H VAL A 27 -2.113 -6.983 3.439 1.00 0.00 H new ATOM 0 HA VAL A 27 0.504 -6.408 4.742 1.00 0.00 H new ATOM 0 HB VAL A 27 -1.231 -4.700 2.969 1.00 0.00 H new ATOM 0 HG11 VAL A 27 0.728 -3.199 2.934 1.00 0.00 H new ATOM 0 HG12 VAL A 27 0.069 -3.396 4.575 1.00 0.00 H new ATOM 0 HG13 VAL A 27 1.552 -4.258 4.102 1.00 0.00 H new ATOM 0 HG21 VAL A 27 0.534 -5.020 1.274 1.00 0.00 H new ATOM 0 HG22 VAL A 27 1.347 -6.181 2.350 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -0.267 -6.551 1.699 1.00 0.00 H new ATOM 399 N LYS A 28 -0.554 -5.595 6.764 1.00 0.00 N ATOM 400 CA LYS A 28 -1.117 -5.063 7.994 1.00 0.00 C ATOM 401 C LYS A 28 -0.405 -3.757 8.353 1.00 0.00 C ATOM 402 O LYS A 28 0.810 -3.646 8.199 1.00 0.00 O ATOM 403 CB LYS A 28 -1.071 -6.115 9.104 1.00 0.00 C ATOM 404 CG LYS A 28 -2.354 -6.947 9.126 1.00 0.00 C ATOM 405 CD LYS A 28 -2.067 -8.387 9.556 1.00 0.00 C ATOM 406 CE LYS A 28 -2.619 -9.384 8.535 1.00 0.00 C ATOM 407 NZ LYS A 28 -3.923 -9.919 8.986 1.00 0.00 N ATOM 0 H LYS A 28 0.355 -6.046 6.870 1.00 0.00 H new ATOM 0 HA LYS A 28 -2.172 -4.824 7.858 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -0.212 -6.769 8.954 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -0.935 -5.625 10.068 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -3.072 -6.496 9.810 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -2.811 -6.943 8.136 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -0.992 -8.530 9.665 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -2.514 -8.575 10.532 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -2.735 -8.896 7.567 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -1.912 -10.202 8.397 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -4.284 -10.594 8.282 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -3.803 -10.402 9.899 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -4.600 -9.137 9.095 1.00 0.00 H new ATOM 416 N CYS A 29 -1.193 -2.802 8.827 1.00 0.00 N ATOM 417 CA CYS A 29 -0.653 -1.508 9.209 1.00 0.00 C ATOM 418 C CYS A 29 0.474 -1.737 10.218 1.00 0.00 C ATOM 419 O CYS A 29 0.258 -2.339 11.269 1.00 0.00 O ATOM 420 CB CYS A 29 -1.739 -0.585 9.766 1.00 0.00 C ATOM 421 SG CYS A 29 -1.275 1.164 9.488 1.00 0.00 S ATOM 0 H CYS A 29 -2.200 -2.899 8.955 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.254 -1.003 8.329 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.692 -0.798 9.283 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -1.873 -0.769 10.832 1.00 0.00 H new ATOM 0 HG CYS A 29 -1.774 1.901 10.435 1.00 0.00 H new ATOM 426 N ILE A 30 1.653 -1.247 9.862 1.00 0.00 N ATOM 427 CA ILE A 30 2.813 -1.391 10.723 1.00 0.00 C ATOM 428 C ILE A 30 2.589 -0.598 12.012 1.00 0.00 C ATOM 429 O ILE A 30 3.347 -0.736 12.971 1.00 0.00 O ATOM 430 CB ILE A 30 4.088 -0.999 9.974 1.00 0.00 C ATOM 431 CG1 ILE A 30 4.106 0.502 9.672 1.00 0.00 C ATOM 432 CG2 ILE A 30 4.263 -1.841 8.708 1.00 0.00 C ATOM 433 CD1 ILE A 30 5.529 1.060 9.755 1.00 0.00 C ATOM 0 H ILE A 30 1.829 -0.750 8.989 1.00 0.00 H new ATOM 0 HA ILE A 30 2.947 -2.434 11.010 1.00 0.00 H new ATOM 0 HB ILE A 30 4.941 -1.209 10.619 1.00 0.00 H new ATOM 0 HG12 ILE A 30 3.698 0.682 8.677 1.00 0.00 H new ATOM 0 HG13 ILE A 30 3.464 1.027 10.379 1.00 0.00 H new ATOM 0 HG21 ILE A 30 5.177 -1.541 8.195 1.00 0.00 H new ATOM 0 HG22 ILE A 30 4.327 -2.895 8.978 1.00 0.00 H new ATOM 0 HG23 ILE A 30 3.409 -1.687 8.048 1.00 0.00 H new ATOM 0 HD11 ILE A 30 5.514 2.128 9.536 1.00 0.00 H new ATOM 0 HD12 ILE A 30 5.924 0.900 10.758 1.00 0.00 H new ATOM 0 HD13 ILE A 30 6.163 0.550 9.030 1.00 0.00 H new ATOM 444 N ILE A 31 1.544 0.216 11.994 1.00 0.00 N ATOM 445 CA ILE A 31 1.209 1.031 13.149 1.00 0.00 C ATOM 446 C ILE A 31 0.550 0.153 14.214 1.00 0.00 C ATOM 447 O ILE A 31 1.189 -0.222 15.197 1.00 0.00 O ATOM 448 CB ILE A 31 0.359 2.232 12.729 1.00 0.00 C ATOM 449 CG1 ILE A 31 0.950 2.918 11.495 1.00 0.00 C ATOM 450 CG2 ILE A 31 0.176 3.207 13.894 1.00 0.00 C ATOM 451 CD1 ILE A 31 2.463 3.093 11.637 1.00 0.00 C ATOM 0 H ILE A 31 0.918 0.329 11.197 1.00 0.00 H new ATOM 0 HA ILE A 31 2.112 1.449 13.595 1.00 0.00 H new ATOM 0 HB ILE A 31 -0.631 1.870 12.452 1.00 0.00 H new ATOM 0 HG12 ILE A 31 0.731 2.327 10.606 1.00 0.00 H new ATOM 0 HG13 ILE A 31 0.479 3.891 11.355 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -0.432 4.052 13.569 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -0.321 2.698 14.720 1.00 0.00 H new ATOM 0 HG23 ILE A 31 1.151 3.567 14.224 1.00 0.00 H new ATOM 0 HD11 ILE A 31 2.858 3.583 10.747 1.00 0.00 H new ATOM 0 HD12 ILE A 31 2.678 3.705 12.513 1.00 0.00 H new ATOM 0 HD13 ILE A 31 2.933 2.116 11.752 1.00 0.00 H new ATOM 462 N CYS A 32 -0.719 -0.149 13.984 1.00 0.00 N ATOM 463 CA CYS A 32 -1.472 -0.976 14.911 1.00 0.00 C ATOM 464 C CYS A 32 -1.483 -2.410 14.377 1.00 0.00 C ATOM 465 O CYS A 32 -1.186 -3.352 15.110 1.00 0.00 O ATOM 466 CB CYS A 32 -2.887 -0.438 15.129 1.00 0.00 C ATOM 467 SG CYS A 32 -3.905 -1.685 16.000 1.00 0.00 S ATOM 0 H CYS A 32 -1.245 0.165 13.168 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.992 -0.957 15.890 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -2.849 0.483 15.711 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -3.342 -0.191 14.170 1.00 0.00 H new ATOM 0 HG CYS A 32 -5.104 -1.216 16.181 1.00 0.00 H new ATOM 472 N GLY A 33 -1.828 -2.530 13.103 1.00 0.00 N ATOM 473 CA GLY A 33 -1.882 -3.832 12.463 1.00 0.00 C ATOM 474 C GLY A 33 -3.210 -4.027 11.728 1.00 0.00 C ATOM 475 O GLY A 33 -3.715 -5.146 11.636 1.00 0.00 O ATOM 0 H GLY A 33 -2.073 -1.746 12.498 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -1.055 -3.930 11.760 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -1.758 -4.615 13.212 1.00 0.00 H new ATOM 479 N ARG A 34 -3.738 -2.922 11.222 1.00 0.00 N ATOM 480 CA ARG A 34 -4.998 -2.958 10.498 1.00 0.00 C ATOM 481 C ARG A 34 -4.747 -3.203 9.009 1.00 0.00 C ATOM 482 O ARG A 34 -3.748 -2.742 8.460 1.00 0.00 O ATOM 483 CB ARG A 34 -5.769 -1.648 10.671 1.00 0.00 C ATOM 484 CG ARG A 34 -5.686 -0.792 9.405 1.00 0.00 C ATOM 485 CD ARG A 34 -6.193 0.627 9.668 1.00 0.00 C ATOM 486 NE ARG A 34 -7.257 0.602 10.697 1.00 0.00 N ATOM 487 CZ ARG A 34 -7.035 0.752 12.020 1.00 0.00 C ATOM 488 NH1 ARG A 34 -5.782 0.938 12.487 1.00 0.00 N ATOM 489 NH2 ARG A 34 -8.060 0.711 12.849 1.00 0.00 N ATOM 0 H ARG A 34 -3.317 -1.996 11.299 1.00 0.00 H new ATOM 0 HA ARG A 34 -5.594 -3.773 10.908 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -6.812 -1.864 10.901 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -5.364 -1.093 11.517 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -4.655 -0.754 9.054 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -6.276 -1.251 8.612 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -5.370 1.260 9.999 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -6.578 1.061 8.745 1.00 0.00 H new ATOM 0 HE ARG A 34 -8.219 0.463 10.387 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -4.995 0.966 11.839 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -5.622 1.051 13.488 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -9.003 0.568 12.487 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -7.910 0.823 13.852 1.00 0.00 H new ATOM 499 N THR A 35 -5.672 -3.927 8.397 1.00 0.00 N ATOM 500 CA THR A 35 -5.564 -4.239 6.982 1.00 0.00 C ATOM 501 C THR A 35 -5.571 -2.953 6.152 1.00 0.00 C ATOM 502 O THR A 35 -6.490 -2.142 6.263 1.00 0.00 O ATOM 503 CB THR A 35 -6.698 -5.200 6.622 1.00 0.00 C ATOM 504 OG1 THR A 35 -6.690 -6.157 7.677 1.00 0.00 O ATOM 505 CG2 THR A 35 -6.391 -6.024 5.370 1.00 0.00 C ATOM 0 H THR A 35 -6.500 -4.307 8.855 1.00 0.00 H new ATOM 0 HA THR A 35 -4.618 -4.731 6.756 1.00 0.00 H new ATOM 0 HB THR A 35 -7.618 -4.635 6.469 1.00 0.00 H new ATOM 0 HG1 THR A 35 -7.397 -6.818 7.524 1.00 0.00 H new ATOM 0 HG21 THR A 35 -7.228 -6.690 5.158 1.00 0.00 H new ATOM 0 HG22 THR A 35 -6.236 -5.355 4.523 1.00 0.00 H new ATOM 0 HG23 THR A 35 -5.490 -6.615 5.535 1.00 0.00 H new ATOM 513 N VAL A 36 -4.536 -2.807 5.337 1.00 0.00 N ATOM 514 CA VAL A 36 -4.411 -1.635 4.489 1.00 0.00 C ATOM 515 C VAL A 36 -4.541 -2.055 3.023 1.00 0.00 C ATOM 516 O VAL A 36 -5.051 -1.297 2.199 1.00 0.00 O ATOM 517 CB VAL A 36 -3.097 -0.910 4.788 1.00 0.00 C ATOM 518 CG1 VAL A 36 -3.215 -0.065 6.058 1.00 0.00 C ATOM 519 CG2 VAL A 36 -1.936 -1.900 4.893 1.00 0.00 C ATOM 0 H VAL A 36 -3.776 -3.482 5.247 1.00 0.00 H new ATOM 0 HA VAL A 36 -5.213 -0.926 4.697 1.00 0.00 H new ATOM 0 HB VAL A 36 -2.888 -0.237 3.956 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -2.268 0.440 6.248 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -4.003 0.677 5.929 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -3.459 -0.710 6.903 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -1.014 -1.359 5.106 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -2.134 -2.609 5.697 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -1.831 -2.439 3.951 1.00 0.00 H new ATOM 529 N ALA A 37 -4.072 -3.262 2.743 1.00 0.00 N ATOM 530 CA ALA A 37 -4.130 -3.793 1.391 1.00 0.00 C ATOM 531 C ALA A 37 -4.375 -5.302 1.451 1.00 0.00 C ATOM 532 O ALA A 37 -3.803 -5.994 2.291 1.00 0.00 O ATOM 533 CB ALA A 37 -2.840 -3.439 0.649 1.00 0.00 C ATOM 0 H ALA A 37 -3.650 -3.888 3.429 1.00 0.00 H new ATOM 0 HA ALA A 37 -4.957 -3.348 0.837 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -2.883 -3.837 -0.365 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -2.729 -2.355 0.609 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -1.988 -3.872 1.173 1.00 0.00 H new ATOM 539 N GLU A 38 -5.225 -5.767 0.547 1.00 0.00 N ATOM 540 CA GLU A 38 -5.552 -7.181 0.486 1.00 0.00 C ATOM 541 C GLU A 38 -5.141 -7.763 -0.869 1.00 0.00 C ATOM 542 O GLU A 38 -5.340 -7.132 -1.905 1.00 0.00 O ATOM 543 CB GLU A 38 -7.041 -7.412 0.752 1.00 0.00 C ATOM 544 CG GLU A 38 -7.251 -8.184 2.056 1.00 0.00 C ATOM 545 CD GLU A 38 -8.623 -8.861 2.077 1.00 0.00 C ATOM 546 OE1 GLU A 38 -9.655 -8.173 2.061 1.00 0.00 O ATOM 547 OE2 GLU A 38 -8.593 -10.151 2.110 1.00 0.00 O ATOM 0 H GLU A 38 -5.697 -5.189 -0.149 1.00 0.00 H new ATOM 0 HA GLU A 38 -4.993 -7.697 1.267 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -7.558 -6.454 0.805 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -7.481 -7.966 -0.078 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -6.469 -8.935 2.168 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -7.164 -7.504 2.903 1.00 0.00 H new ATOM 616 N ASN A 45 -5.285 -5.422 -4.002 1.00 0.00 N ATOM 617 CA ASN A 45 -5.908 -4.118 -4.162 1.00 0.00 C ATOM 618 C ASN A 45 -5.615 -3.263 -2.927 1.00 0.00 C ATOM 619 O ASN A 45 -5.660 -3.756 -1.802 1.00 0.00 O ATOM 620 CB ASN A 45 -7.426 -4.247 -4.298 1.00 0.00 C ATOM 621 CG ASN A 45 -7.962 -3.297 -5.371 1.00 0.00 C ATOM 622 OD1 ASN A 45 -7.554 -2.153 -5.485 1.00 0.00 O ATOM 623 ND2 ASN A 45 -8.899 -3.832 -6.148 1.00 0.00 N ATOM 0 HA ASN A 45 -5.503 -3.658 -5.063 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -7.686 -5.274 -4.554 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -7.901 -4.027 -3.342 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -9.321 -3.278 -6.893 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -9.195 -4.797 -5.999 1.00 0.00 H new ATOM 629 N ILE A 46 -5.321 -1.996 -3.181 1.00 0.00 N ATOM 630 CA ILE A 46 -5.021 -1.068 -2.104 1.00 0.00 C ATOM 631 C ILE A 46 -6.330 -0.546 -1.507 1.00 0.00 C ATOM 632 O ILE A 46 -7.094 0.142 -2.181 1.00 0.00 O ATOM 633 CB ILE A 46 -4.086 0.039 -2.596 1.00 0.00 C ATOM 634 CG1 ILE A 46 -2.829 -0.551 -3.240 1.00 0.00 C ATOM 635 CG2 ILE A 46 -3.747 1.013 -1.466 1.00 0.00 C ATOM 636 CD1 ILE A 46 -1.679 0.457 -3.224 1.00 0.00 C ATOM 0 H ILE A 46 -5.284 -1.591 -4.116 1.00 0.00 H new ATOM 0 HA ILE A 46 -4.484 -1.575 -1.303 1.00 0.00 H new ATOM 0 HB ILE A 46 -4.606 0.608 -3.366 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -2.533 -1.454 -2.707 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -3.046 -0.844 -4.267 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -3.081 1.790 -1.843 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -4.663 1.470 -1.093 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -3.254 0.474 -0.657 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -0.799 0.012 -3.687 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -1.969 1.349 -3.779 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -1.448 0.729 -2.194 1.00 0.00 H new ATOM 647 N LYS A 47 -6.548 -0.895 -0.247 1.00 0.00 N ATOM 648 CA LYS A 47 -7.751 -0.470 0.449 1.00 0.00 C ATOM 649 C LYS A 47 -7.436 0.764 1.296 1.00 0.00 C ATOM 650 O LYS A 47 -7.941 0.901 2.410 1.00 0.00 O ATOM 651 CB LYS A 47 -8.344 -1.631 1.249 1.00 0.00 C ATOM 652 CG LYS A 47 -8.089 -2.968 0.549 1.00 0.00 C ATOM 653 CD LYS A 47 -9.307 -3.886 0.659 1.00 0.00 C ATOM 654 CE LYS A 47 -10.269 -3.662 -0.511 1.00 0.00 C ATOM 655 NZ LYS A 47 -10.126 -4.742 -1.512 1.00 0.00 N ATOM 0 H LYS A 47 -5.912 -1.467 0.309 1.00 0.00 H new ATOM 0 HA LYS A 47 -8.522 -0.178 -0.264 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -7.907 -1.650 2.247 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -9.416 -1.481 1.374 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -7.854 -2.794 -0.501 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -7.221 -3.455 0.993 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -8.983 -4.927 0.674 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -9.824 -3.700 1.600 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -11.295 -3.631 -0.145 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -10.067 -2.697 -0.976 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -10.669 -4.499 -2.365 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -9.122 -4.854 -1.761 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -10.486 -5.633 -1.115 1.00 0.00 H new ATOM 664 N ALA A 48 -6.603 1.629 0.737 1.00 0.00 N ATOM 665 CA ALA A 48 -6.214 2.847 1.429 1.00 0.00 C ATOM 666 C ALA A 48 -6.027 3.970 0.408 1.00 0.00 C ATOM 667 O ALA A 48 -5.899 3.711 -0.789 1.00 0.00 O ATOM 668 CB ALA A 48 -4.950 2.587 2.249 1.00 0.00 C ATOM 0 H ALA A 48 -6.187 1.511 -0.187 1.00 0.00 H new ATOM 0 HA ALA A 48 -6.993 3.160 2.124 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -4.659 3.500 2.768 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -5.145 1.802 2.979 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -4.144 2.274 1.586 1.00 0.00 H new ATOM 674 N GLU A 49 -6.018 5.193 0.916 1.00 0.00 N ATOM 675 CA GLU A 49 -5.848 6.357 0.062 1.00 0.00 C ATOM 676 C GLU A 49 -4.395 6.467 -0.404 1.00 0.00 C ATOM 677 O GLU A 49 -3.482 6.560 0.416 1.00 0.00 O ATOM 678 CB GLU A 49 -6.292 7.634 0.780 1.00 0.00 C ATOM 679 CG GLU A 49 -5.957 8.875 -0.049 1.00 0.00 C ATOM 680 CD GLU A 49 -6.720 10.098 0.462 1.00 0.00 C ATOM 681 OE1 GLU A 49 -6.294 10.731 1.439 1.00 0.00 O ATOM 682 OE2 GLU A 49 -7.793 10.385 -0.196 1.00 0.00 O ATOM 0 H GLU A 49 -6.126 5.404 1.908 1.00 0.00 H new ATOM 0 HA GLU A 49 -6.482 6.234 -0.816 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -7.365 7.596 0.966 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -5.802 7.698 1.751 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -4.885 9.067 -0.006 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -6.207 8.697 -1.095 1.00 0.00 H new ATOM 688 N ILE A 50 -4.225 6.453 -1.717 1.00 0.00 N ATOM 689 CA ILE A 50 -2.898 6.550 -2.301 1.00 0.00 C ATOM 690 C ILE A 50 -2.517 8.025 -2.447 1.00 0.00 C ATOM 691 O ILE A 50 -3.373 8.869 -2.705 1.00 0.00 O ATOM 692 CB ILE A 50 -2.831 5.765 -3.613 1.00 0.00 C ATOM 693 CG1 ILE A 50 -3.322 4.330 -3.417 1.00 0.00 C ATOM 694 CG2 ILE A 50 -1.423 5.813 -4.210 1.00 0.00 C ATOM 695 CD1 ILE A 50 -2.744 3.401 -4.488 1.00 0.00 C ATOM 0 H ILE A 50 -4.984 6.376 -2.394 1.00 0.00 H new ATOM 0 HA ILE A 50 -2.158 6.092 -1.644 1.00 0.00 H new ATOM 0 HB ILE A 50 -3.500 6.240 -4.330 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -3.033 3.975 -2.428 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -4.411 4.306 -3.459 1.00 0.00 H new ATOM 0 HG21 ILE A 50 -1.403 5.247 -5.142 1.00 0.00 H new ATOM 0 HG22 ILE A 50 -1.147 6.849 -4.408 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -0.714 5.377 -3.506 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -3.109 2.387 -4.325 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -3.055 3.745 -5.474 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -1.656 3.409 -4.428 1.00 0.00 H new ATOM 706 N ILE A 51 -1.229 8.289 -2.275 1.00 0.00 N ATOM 707 CA ILE A 51 -0.724 9.647 -2.385 1.00 0.00 C ATOM 708 C ILE A 51 -0.054 9.829 -3.748 1.00 0.00 C ATOM 709 O ILE A 51 -0.558 10.560 -4.600 1.00 0.00 O ATOM 710 CB ILE A 51 0.189 9.976 -1.202 1.00 0.00 C ATOM 711 CG1 ILE A 51 -0.629 10.309 0.047 1.00 0.00 C ATOM 712 CG2 ILE A 51 1.170 11.095 -1.560 1.00 0.00 C ATOM 713 CD1 ILE A 51 -1.224 9.042 0.666 1.00 0.00 C ATOM 0 H ILE A 51 -0.521 7.586 -2.061 1.00 0.00 H new ATOM 0 HA ILE A 51 -1.544 10.364 -2.335 1.00 0.00 H new ATOM 0 HB ILE A 51 0.781 9.090 -0.972 1.00 0.00 H new ATOM 0 HG12 ILE A 51 0.004 10.812 0.778 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -1.429 11.002 -0.212 1.00 0.00 H new ATOM 0 HG21 ILE A 51 1.807 11.309 -0.702 1.00 0.00 H new ATOM 0 HG22 ILE A 51 1.788 10.782 -2.401 1.00 0.00 H new ATOM 0 HG23 ILE A 51 0.615 11.992 -1.832 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -1.801 9.306 1.552 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -1.876 8.554 -0.059 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -0.420 8.362 0.946 1.00 0.00 H new ATOM 724 N GLU A 52 1.073 9.151 -3.913 1.00 0.00 N ATOM 725 CA GLU A 52 1.817 9.229 -5.159 1.00 0.00 C ATOM 726 C GLU A 52 2.915 8.163 -5.189 1.00 0.00 C ATOM 727 O GLU A 52 2.929 7.259 -4.355 1.00 0.00 O ATOM 728 CB GLU A 52 2.404 10.627 -5.361 1.00 0.00 C ATOM 729 CG GLU A 52 2.126 11.139 -6.775 1.00 0.00 C ATOM 730 CD GLU A 52 2.146 12.669 -6.818 1.00 0.00 C ATOM 731 OE1 GLU A 52 2.985 13.296 -6.157 1.00 0.00 O ATOM 732 OE2 GLU A 52 1.248 13.205 -7.574 1.00 0.00 O ATOM 0 H GLU A 52 1.489 8.546 -3.205 1.00 0.00 H new ATOM 0 HA GLU A 52 1.129 9.038 -5.983 1.00 0.00 H new ATOM 0 HB2 GLU A 52 1.976 11.314 -4.631 1.00 0.00 H new ATOM 0 HB3 GLU A 52 3.479 10.603 -5.184 1.00 0.00 H new ATOM 0 HG2 GLU A 52 2.873 10.742 -7.463 1.00 0.00 H new ATOM 0 HG3 GLU A 52 1.156 10.775 -7.113 1.00 0.00 H new ATOM 738 N TYR A 53 3.808 8.306 -6.157 1.00 0.00 N ATOM 739 CA TYR A 53 4.907 7.368 -6.305 1.00 0.00 C ATOM 740 C TYR A 53 6.025 7.669 -5.305 1.00 0.00 C ATOM 741 O TYR A 53 6.355 8.831 -5.069 1.00 0.00 O ATOM 742 CB TYR A 53 5.442 7.567 -7.725 1.00 0.00 C ATOM 743 CG TYR A 53 4.623 6.855 -8.804 1.00 0.00 C ATOM 744 CD1 TYR A 53 4.797 5.504 -9.022 1.00 0.00 C ATOM 745 CD2 TYR A 53 3.712 7.565 -9.559 1.00 0.00 C ATOM 746 CE1 TYR A 53 4.026 4.834 -10.038 1.00 0.00 C ATOM 747 CE2 TYR A 53 2.942 6.895 -10.575 1.00 0.00 C ATOM 748 CZ TYR A 53 3.137 5.563 -10.764 1.00 0.00 C ATOM 749 OH TYR A 53 2.409 4.930 -11.722 1.00 0.00 O ATOM 0 H TYR A 53 3.793 9.057 -6.847 1.00 0.00 H new ATOM 0 HA TYR A 53 4.568 6.348 -6.124 1.00 0.00 H new ATOM 0 HB2 TYR A 53 5.467 8.634 -7.947 1.00 0.00 H new ATOM 0 HB3 TYR A 53 6.471 7.209 -7.768 1.00 0.00 H new ATOM 0 HD1 TYR A 53 5.511 4.949 -8.431 1.00 0.00 H new ATOM 0 HD2 TYR A 53 3.576 8.623 -9.388 1.00 0.00 H new ATOM 0 HE1 TYR A 53 4.151 3.777 -10.219 1.00 0.00 H new ATOM 0 HE2 TYR A 53 2.226 7.439 -11.173 1.00 0.00 H new ATOM 0 HH TYR A 53 1.814 5.574 -12.160 1.00 0.00 H new ATOM 758 N VAL A 54 6.577 6.603 -4.744 1.00 0.00 N ATOM 759 CA VAL A 54 7.651 6.739 -3.775 1.00 0.00 C ATOM 760 C VAL A 54 8.969 6.986 -4.512 1.00 0.00 C ATOM 761 O VAL A 54 9.017 6.935 -5.739 1.00 0.00 O ATOM 762 CB VAL A 54 7.695 5.510 -2.866 1.00 0.00 C ATOM 763 CG1 VAL A 54 7.974 5.909 -1.416 1.00 0.00 C ATOM 764 CG2 VAL A 54 6.399 4.703 -2.973 1.00 0.00 C ATOM 0 H VAL A 54 6.300 5.641 -4.942 1.00 0.00 H new ATOM 0 HA VAL A 54 7.475 7.598 -3.128 1.00 0.00 H new ATOM 0 HB VAL A 54 8.515 4.875 -3.201 1.00 0.00 H new ATOM 0 HG11 VAL A 54 8.000 5.016 -0.791 1.00 0.00 H new ATOM 0 HG12 VAL A 54 8.935 6.421 -1.358 1.00 0.00 H new ATOM 0 HG13 VAL A 54 7.186 6.575 -1.064 1.00 0.00 H new ATOM 0 HG21 VAL A 54 6.456 3.834 -2.317 1.00 0.00 H new ATOM 0 HG22 VAL A 54 5.556 5.327 -2.676 1.00 0.00 H new ATOM 0 HG23 VAL A 54 6.261 4.372 -4.002 1.00 0.00 H new