USER MOD reduce.3.24.130724 H: found=0, std=0, add=348, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 351 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 9 CYS SG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ -136:sc= -2.48! (180deg=-4.42) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot -105:sc= 0.967 USER MOD Single : A 20 GLN : amide:sc= -0.0196 X(o=-0.02,f=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= -0.508 USER MOD Single : A 26 SER OG : rot 180:sc= 0.705 USER MOD Single : A 37 ASN : amide:sc= -0.0444 X(o=-0.044,f=0) USER MOD Single : A 60 SER OG : rot -145:sc= 1.41 USER MOD ----------------------------------------------------------------- ATOM 82 N CYS A 9 2.028 -9.407 0.112 1.00 0.00 N ATOM 83 CA CYS A 9 2.983 -8.481 -0.486 1.00 0.00 C ATOM 84 C CYS A 9 3.065 -7.189 0.320 1.00 0.00 C ATOM 85 O CYS A 9 2.180 -6.888 1.121 1.00 0.00 O ATOM 86 CB CYS A 9 2.589 -8.172 -1.931 1.00 0.00 C ATOM 87 SG CYS A 9 2.954 -9.505 -3.097 1.00 0.00 S ATOM 0 HA CYS A 9 3.965 -8.955 -0.479 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.521 -7.955 -1.967 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.109 -7.270 -2.253 1.00 0.00 H new ATOM 0 HG CYS A 9 2.583 -9.150 -4.291 1.00 0.00 H new ATOM 93 N PHE A 10 4.133 -6.429 0.103 1.00 0.00 N ATOM 94 CA PHE A 10 4.331 -5.169 0.811 1.00 0.00 C ATOM 95 C PHE A 10 4.967 -4.126 -0.103 1.00 0.00 C ATOM 96 O PHE A 10 5.521 -4.458 -1.152 1.00 0.00 O ATOM 97 CB PHE A 10 5.210 -5.386 2.045 1.00 0.00 C ATOM 98 CG PHE A 10 4.622 -6.348 3.037 1.00 0.00 C ATOM 99 CD1 PHE A 10 4.624 -7.711 2.786 1.00 0.00 C ATOM 100 CD2 PHE A 10 4.068 -5.890 4.222 1.00 0.00 C ATOM 101 CE1 PHE A 10 4.083 -8.598 3.697 1.00 0.00 C ATOM 102 CE2 PHE A 10 3.526 -6.773 5.137 1.00 0.00 C ATOM 103 CZ PHE A 10 3.535 -8.128 4.875 1.00 0.00 C ATOM 0 H PHE A 10 4.875 -6.663 -0.557 1.00 0.00 H new ATOM 0 HA PHE A 10 3.355 -4.802 1.128 1.00 0.00 H new ATOM 0 HB2 PHE A 10 6.185 -5.755 1.727 1.00 0.00 H new ATOM 0 HB3 PHE A 10 5.377 -4.427 2.536 1.00 0.00 H new ATOM 0 HD1 PHE A 10 5.053 -8.084 1.868 1.00 0.00 H new ATOM 0 HD2 PHE A 10 4.060 -4.831 4.433 1.00 0.00 H new ATOM 0 HE1 PHE A 10 4.089 -9.658 3.488 1.00 0.00 H new ATOM 0 HE2 PHE A 10 3.096 -6.403 6.056 1.00 0.00 H new ATOM 0 HZ PHE A 10 3.114 -8.820 5.590 1.00 0.00 H new ATOM 113 N VAL A 11 4.884 -2.863 0.302 1.00 0.00 N ATOM 114 CA VAL A 11 5.451 -1.770 -0.479 1.00 0.00 C ATOM 115 C VAL A 11 5.876 -0.615 0.421 1.00 0.00 C ATOM 116 O VAL A 11 5.244 -0.343 1.442 1.00 0.00 O ATOM 117 CB VAL A 11 4.449 -1.250 -1.526 1.00 0.00 C ATOM 118 CG1 VAL A 11 4.040 -2.366 -2.475 1.00 0.00 C ATOM 119 CG2 VAL A 11 3.231 -0.646 -0.844 1.00 0.00 C ATOM 0 H VAL A 11 4.429 -2.571 1.167 1.00 0.00 H new ATOM 0 HA VAL A 11 6.327 -2.168 -0.992 1.00 0.00 H new ATOM 0 HB VAL A 11 4.934 -0.469 -2.111 1.00 0.00 H new ATOM 0 HG11 VAL A 11 3.332 -1.979 -3.208 1.00 0.00 H new ATOM 0 HG12 VAL A 11 4.922 -2.748 -2.989 1.00 0.00 H new ATOM 0 HG13 VAL A 11 3.573 -3.172 -1.909 1.00 0.00 H new ATOM 0 HG21 VAL A 11 2.534 -0.284 -1.599 1.00 0.00 H new ATOM 0 HG22 VAL A 11 2.742 -1.405 -0.233 1.00 0.00 H new ATOM 0 HG23 VAL A 11 3.543 0.184 -0.210 1.00 0.00 H new ATOM 129 N LYS A 12 6.951 0.065 0.034 1.00 0.00 N ATOM 130 CA LYS A 12 7.461 1.193 0.803 1.00 0.00 C ATOM 131 C LYS A 12 7.042 2.516 0.171 1.00 0.00 C ATOM 132 O LYS A 12 7.284 2.754 -1.012 1.00 0.00 O ATOM 133 CB LYS A 12 8.986 1.123 0.901 1.00 0.00 C ATOM 134 CG LYS A 12 9.563 1.958 2.031 1.00 0.00 C ATOM 135 CD LYS A 12 11.046 2.222 1.828 1.00 0.00 C ATOM 136 CE LYS A 12 11.281 3.495 1.030 1.00 0.00 C ATOM 137 NZ LYS A 12 11.118 3.271 -0.433 1.00 0.00 N ATOM 0 H LYS A 12 7.486 -0.146 -0.809 1.00 0.00 H new ATOM 0 HA LYS A 12 7.036 1.138 1.805 1.00 0.00 H new ATOM 0 HB2 LYS A 12 9.285 0.084 1.039 1.00 0.00 H new ATOM 0 HB3 LYS A 12 9.418 1.456 -0.043 1.00 0.00 H new ATOM 0 HG2 LYS A 12 9.029 2.906 2.093 1.00 0.00 H new ATOM 0 HG3 LYS A 12 9.411 1.443 2.980 1.00 0.00 H new ATOM 0 HD2 LYS A 12 11.538 2.303 2.797 1.00 0.00 H new ATOM 0 HD3 LYS A 12 11.499 1.377 1.309 1.00 0.00 H new ATOM 0 HE2 LYS A 12 10.583 4.264 1.360 1.00 0.00 H new ATOM 0 HE3 LYS A 12 12.285 3.869 1.230 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 11.890 3.744 -0.945 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 11.144 2.251 -0.633 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 10.206 3.662 -0.745 1.00 0.00 H new ATOM 151 N ALA A 13 6.413 3.375 0.967 1.00 0.00 N ATOM 152 CA ALA A 13 5.963 4.675 0.486 1.00 0.00 C ATOM 153 C ALA A 13 7.147 5.583 0.172 1.00 0.00 C ATOM 154 O ALA A 13 7.761 6.154 1.075 1.00 0.00 O ATOM 155 CB ALA A 13 5.050 5.331 1.511 1.00 0.00 C ATOM 0 H ALA A 13 6.204 3.193 1.949 1.00 0.00 H new ATOM 0 HA ALA A 13 5.402 4.519 -0.436 1.00 0.00 H new ATOM 0 HB1 ALA A 13 4.722 6.301 1.138 1.00 0.00 H new ATOM 0 HB2 ALA A 13 4.181 4.696 1.684 1.00 0.00 H new ATOM 0 HB3 ALA A 13 5.592 5.467 2.447 1.00 0.00 H new ATOM 161 N LEU A 14 7.464 5.712 -1.111 1.00 0.00 N ATOM 162 CA LEU A 14 8.576 6.552 -1.545 1.00 0.00 C ATOM 163 C LEU A 14 8.417 7.977 -1.026 1.00 0.00 C ATOM 164 O LEU A 14 9.375 8.587 -0.553 1.00 0.00 O ATOM 165 CB LEU A 14 8.670 6.559 -3.071 1.00 0.00 C ATOM 166 CG LEU A 14 8.942 5.209 -3.734 1.00 0.00 C ATOM 167 CD1 LEU A 14 8.467 5.218 -5.179 1.00 0.00 C ATOM 168 CD2 LEU A 14 10.422 4.866 -3.660 1.00 0.00 C ATOM 0 H LEU A 14 6.967 5.246 -1.870 1.00 0.00 H new ATOM 0 HA LEU A 14 9.496 6.136 -1.133 1.00 0.00 H new ATOM 0 HB2 LEU A 14 7.737 6.956 -3.470 1.00 0.00 H new ATOM 0 HB3 LEU A 14 9.461 7.250 -3.363 1.00 0.00 H new ATOM 0 HG LEU A 14 8.385 4.443 -3.194 1.00 0.00 H new ATOM 0 HD11 LEU A 14 8.669 4.249 -5.634 1.00 0.00 H new ATOM 0 HD12 LEU A 14 7.396 5.417 -5.209 1.00 0.00 H new ATOM 0 HD13 LEU A 14 8.995 5.995 -5.731 1.00 0.00 H new ATOM 0 HD21 LEU A 14 10.596 3.902 -4.137 1.00 0.00 H new ATOM 0 HD22 LEU A 14 11.000 5.635 -4.174 1.00 0.00 H new ATOM 0 HD23 LEU A 14 10.732 4.816 -2.616 1.00 0.00 H new ATOM 180 N TYR A 15 7.199 8.501 -1.117 1.00 0.00 N ATOM 181 CA TYR A 15 6.914 9.855 -0.657 1.00 0.00 C ATOM 182 C TYR A 15 5.792 9.855 0.376 1.00 0.00 C ATOM 183 O TYR A 15 5.053 8.879 0.506 1.00 0.00 O ATOM 184 CB TYR A 15 6.533 10.748 -1.839 1.00 0.00 C ATOM 185 CG TYR A 15 7.380 10.517 -3.070 1.00 0.00 C ATOM 186 CD1 TYR A 15 7.051 9.526 -3.987 1.00 0.00 C ATOM 187 CD2 TYR A 15 8.510 11.288 -3.316 1.00 0.00 C ATOM 188 CE1 TYR A 15 7.822 9.311 -5.113 1.00 0.00 C ATOM 189 CE2 TYR A 15 9.286 11.080 -4.440 1.00 0.00 C ATOM 190 CZ TYR A 15 8.938 10.091 -5.335 1.00 0.00 C ATOM 191 OH TYR A 15 9.709 9.880 -6.455 1.00 0.00 O ATOM 0 H TYR A 15 6.394 8.009 -1.505 1.00 0.00 H new ATOM 0 HA TYR A 15 7.816 10.249 -0.188 1.00 0.00 H new ATOM 0 HB2 TYR A 15 5.486 10.576 -2.091 1.00 0.00 H new ATOM 0 HB3 TYR A 15 6.621 11.792 -1.538 1.00 0.00 H new ATOM 0 HD1 TYR A 15 6.178 8.914 -3.817 1.00 0.00 H new ATOM 0 HD2 TYR A 15 8.786 12.063 -2.616 1.00 0.00 H new ATOM 0 HE1 TYR A 15 7.552 8.536 -5.816 1.00 0.00 H new ATOM 0 HE2 TYR A 15 10.160 11.689 -4.616 1.00 0.00 H new ATOM 0 HH TYR A 15 10.456 10.514 -6.462 1.00 0.00 H new ATOM 201 N ASP A 16 5.671 10.956 1.110 1.00 0.00 N ATOM 202 CA ASP A 16 4.639 11.085 2.131 1.00 0.00 C ATOM 203 C ASP A 16 3.277 11.353 1.497 1.00 0.00 C ATOM 204 O ASP A 16 3.116 12.297 0.724 1.00 0.00 O ATOM 205 CB ASP A 16 4.992 12.211 3.104 1.00 0.00 C ATOM 206 CG ASP A 16 5.665 13.382 2.415 1.00 0.00 C ATOM 207 OD1 ASP A 16 6.898 13.328 2.221 1.00 0.00 O ATOM 208 OD2 ASP A 16 4.959 14.352 2.069 1.00 0.00 O ATOM 0 H ASP A 16 6.276 11.772 1.016 1.00 0.00 H new ATOM 0 HA ASP A 16 4.586 10.144 2.679 1.00 0.00 H new ATOM 0 HB2 ASP A 16 4.085 12.557 3.599 1.00 0.00 H new ATOM 0 HB3 ASP A 16 5.651 11.823 3.881 1.00 0.00 H new ATOM 213 N TYR A 17 2.301 10.515 1.829 1.00 0.00 N ATOM 214 CA TYR A 17 0.954 10.659 1.289 1.00 0.00 C ATOM 215 C TYR A 17 -0.027 11.079 2.379 1.00 0.00 C ATOM 216 O TYR A 17 0.062 10.623 3.518 1.00 0.00 O ATOM 217 CB TYR A 17 0.495 9.346 0.651 1.00 0.00 C ATOM 218 CG TYR A 17 -0.858 9.439 -0.017 1.00 0.00 C ATOM 219 CD1 TYR A 17 -1.068 10.294 -1.091 1.00 0.00 C ATOM 220 CD2 TYR A 17 -1.927 8.669 0.427 1.00 0.00 C ATOM 221 CE1 TYR A 17 -2.303 10.382 -1.704 1.00 0.00 C ATOM 222 CE2 TYR A 17 -3.165 8.750 -0.181 1.00 0.00 C ATOM 223 CZ TYR A 17 -3.348 9.608 -1.245 1.00 0.00 C ATOM 224 OH TYR A 17 -4.580 9.691 -1.853 1.00 0.00 O ATOM 0 H TYR A 17 2.417 9.729 2.469 1.00 0.00 H new ATOM 0 HA TYR A 17 0.976 11.437 0.526 1.00 0.00 H new ATOM 0 HB2 TYR A 17 1.234 9.032 -0.086 1.00 0.00 H new ATOM 0 HB3 TYR A 17 0.460 8.572 1.417 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -0.251 10.901 -1.453 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -1.787 7.997 1.261 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -2.449 11.053 -2.538 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -3.985 8.144 0.175 1.00 0.00 H new ATOM 0 HH TYR A 17 -5.192 10.203 -1.284 1.00 0.00 H new ATOM 234 N GLU A 18 -0.964 11.951 2.018 1.00 0.00 N ATOM 235 CA GLU A 18 -1.962 12.433 2.965 1.00 0.00 C ATOM 236 C GLU A 18 -3.361 11.973 2.562 1.00 0.00 C ATOM 237 O GLU A 18 -3.874 12.358 1.512 1.00 0.00 O ATOM 238 CB GLU A 18 -1.921 13.960 3.051 1.00 0.00 C ATOM 239 CG GLU A 18 -2.279 14.653 1.747 1.00 0.00 C ATOM 240 CD GLU A 18 -2.014 16.146 1.788 1.00 0.00 C ATOM 241 OE1 GLU A 18 -2.828 16.876 2.393 1.00 0.00 O ATOM 242 OE2 GLU A 18 -0.995 16.584 1.216 1.00 0.00 O ATOM 0 H GLU A 18 -1.052 12.337 1.078 1.00 0.00 H new ATOM 0 HA GLU A 18 -1.728 12.015 3.944 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -2.609 14.290 3.829 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -0.922 14.272 3.356 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -1.705 14.208 0.934 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -3.332 14.481 1.525 1.00 0.00 H new ATOM 249 N GLY A 19 -3.972 11.147 3.405 1.00 0.00 N ATOM 250 CA GLY A 19 -5.304 10.647 3.120 1.00 0.00 C ATOM 251 C GLY A 19 -6.370 11.712 3.284 1.00 0.00 C ATOM 252 O GLY A 19 -6.705 12.096 4.404 1.00 0.00 O ATOM 0 H GLY A 19 -3.568 10.815 4.281 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -5.334 10.261 2.101 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.525 9.811 3.784 1.00 0.00 H new ATOM 256 N GLN A 20 -6.903 12.192 2.165 1.00 0.00 N ATOM 257 CA GLN A 20 -7.935 13.221 2.191 1.00 0.00 C ATOM 258 C GLN A 20 -8.992 12.906 3.244 1.00 0.00 C ATOM 259 O GLN A 20 -9.363 13.766 4.044 1.00 0.00 O ATOM 260 CB GLN A 20 -8.592 13.349 0.815 1.00 0.00 C ATOM 261 CG GLN A 20 -7.873 14.312 -0.116 1.00 0.00 C ATOM 262 CD GLN A 20 -8.812 14.988 -1.095 1.00 0.00 C ATOM 263 OE1 GLN A 20 -8.740 14.757 -2.302 1.00 0.00 O ATOM 264 NE2 GLN A 20 -9.700 15.830 -0.579 1.00 0.00 N ATOM 0 H GLN A 20 -6.637 11.885 1.229 1.00 0.00 H new ATOM 0 HA GLN A 20 -7.461 14.168 2.450 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -8.631 12.365 0.347 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -9.622 13.682 0.943 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -7.363 15.072 0.477 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -7.105 13.771 -0.669 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -9.724 15.992 0.428 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -10.358 16.315 -1.190 1.00 0.00 H new ATOM 273 N THR A 21 -9.473 11.667 3.241 1.00 0.00 N ATOM 274 CA THR A 21 -10.488 11.239 4.195 1.00 0.00 C ATOM 275 C THR A 21 -10.026 10.014 4.976 1.00 0.00 C ATOM 276 O THR A 21 -9.025 9.386 4.630 1.00 0.00 O ATOM 277 CB THR A 21 -11.819 10.913 3.492 1.00 0.00 C ATOM 278 OG1 THR A 21 -12.741 10.343 4.427 1.00 0.00 O ATOM 279 CG2 THR A 21 -11.598 9.947 2.337 1.00 0.00 C ATOM 0 H THR A 21 -9.176 10.942 2.588 1.00 0.00 H new ATOM 0 HA THR A 21 -10.644 12.069 4.884 1.00 0.00 H new ATOM 0 HB THR A 21 -12.232 11.841 3.096 1.00 0.00 H new ATOM 0 HG1 THR A 21 -13.585 10.140 3.972 1.00 0.00 H new ATOM 0 HG21 THR A 21 -12.552 9.731 1.856 1.00 0.00 H new ATOM 0 HG22 THR A 21 -10.919 10.396 1.612 1.00 0.00 H new ATOM 0 HG23 THR A 21 -11.165 9.021 2.715 1.00 0.00 H new ATOM 287 N ASP A 22 -10.761 9.679 6.031 1.00 0.00 N ATOM 288 CA ASP A 22 -10.427 8.527 6.861 1.00 0.00 C ATOM 289 C ASP A 22 -10.429 7.244 6.036 1.00 0.00 C ATOM 290 O ASP A 22 -9.909 6.215 6.468 1.00 0.00 O ATOM 291 CB ASP A 22 -11.416 8.404 8.021 1.00 0.00 C ATOM 292 CG ASP A 22 -12.859 8.462 7.560 1.00 0.00 C ATOM 293 OD1 ASP A 22 -13.342 7.461 6.991 1.00 0.00 O ATOM 294 OD2 ASP A 22 -13.506 9.510 7.769 1.00 0.00 O ATOM 0 H ASP A 22 -11.592 10.189 6.332 1.00 0.00 H new ATOM 0 HA ASP A 22 -9.425 8.678 7.263 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -11.242 7.464 8.545 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -11.234 9.206 8.737 1.00 0.00 H new ATOM 299 N ASP A 23 -11.019 7.312 4.847 1.00 0.00 N ATOM 300 CA ASP A 23 -11.089 6.156 3.961 1.00 0.00 C ATOM 301 C ASP A 23 -9.721 5.848 3.359 1.00 0.00 C ATOM 302 O ASP A 23 -9.392 4.691 3.103 1.00 0.00 O ATOM 303 CB ASP A 23 -12.107 6.402 2.846 1.00 0.00 C ATOM 304 CG ASP A 23 -13.504 5.956 3.229 1.00 0.00 C ATOM 305 OD1 ASP A 23 -14.123 6.618 4.088 1.00 0.00 O ATOM 306 OD2 ASP A 23 -13.979 4.945 2.671 1.00 0.00 O ATOM 0 H ASP A 23 -11.455 8.155 4.475 1.00 0.00 H new ATOM 0 HA ASP A 23 -11.408 5.297 4.551 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -12.122 7.464 2.600 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -11.793 5.871 1.947 1.00 0.00 H new ATOM 311 N GLU A 24 -8.930 6.893 3.137 1.00 0.00 N ATOM 312 CA GLU A 24 -7.599 6.734 2.564 1.00 0.00 C ATOM 313 C GLU A 24 -6.585 6.353 3.639 1.00 0.00 C ATOM 314 O GLU A 24 -6.938 6.171 4.805 1.00 0.00 O ATOM 315 CB GLU A 24 -7.161 8.024 1.868 1.00 0.00 C ATOM 316 CG GLU A 24 -7.723 8.181 0.465 1.00 0.00 C ATOM 317 CD GLU A 24 -7.209 9.424 -0.234 1.00 0.00 C ATOM 318 OE1 GLU A 24 -6.081 9.858 0.082 1.00 0.00 O ATOM 319 OE2 GLU A 24 -7.934 9.963 -1.096 1.00 0.00 O ATOM 0 H GLU A 24 -9.188 7.858 3.345 1.00 0.00 H new ATOM 0 HA GLU A 24 -7.642 5.930 1.829 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -7.472 8.876 2.472 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -6.072 8.049 1.819 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -7.464 7.303 -0.126 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -8.811 8.221 0.516 1.00 0.00 H new ATOM 326 N LEU A 25 -5.324 6.234 3.239 1.00 0.00 N ATOM 327 CA LEU A 25 -4.257 5.875 4.168 1.00 0.00 C ATOM 328 C LEU A 25 -3.178 6.952 4.200 1.00 0.00 C ATOM 329 O LEU A 25 -2.746 7.444 3.157 1.00 0.00 O ATOM 330 CB LEU A 25 -3.642 4.531 3.773 1.00 0.00 C ATOM 331 CG LEU A 25 -3.083 3.687 4.919 1.00 0.00 C ATOM 332 CD1 LEU A 25 -4.212 3.135 5.775 1.00 0.00 C ATOM 333 CD2 LEU A 25 -2.222 2.556 4.376 1.00 0.00 C ATOM 0 H LEU A 25 -5.015 6.381 2.278 1.00 0.00 H new ATOM 0 HA LEU A 25 -4.689 5.791 5.165 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.401 3.946 3.253 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.839 4.717 3.060 1.00 0.00 H new ATOM 0 HG LEU A 25 -2.459 4.325 5.545 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -3.795 2.537 6.585 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -4.789 3.960 6.193 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -4.862 2.512 5.161 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -1.832 1.965 5.205 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -2.824 1.919 3.728 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -1.392 2.972 3.805 1.00 0.00 H new ATOM 345 N SER A 26 -2.744 7.312 5.403 1.00 0.00 N ATOM 346 CA SER A 26 -1.715 8.331 5.572 1.00 0.00 C ATOM 347 C SER A 26 -0.443 7.728 6.159 1.00 0.00 C ATOM 348 O SER A 26 -0.437 7.241 7.290 1.00 0.00 O ATOM 349 CB SER A 26 -2.225 9.455 6.476 1.00 0.00 C ATOM 350 OG SER A 26 -3.447 9.984 5.993 1.00 0.00 O ATOM 0 H SER A 26 -3.089 6.913 6.276 1.00 0.00 H new ATOM 0 HA SER A 26 -1.481 8.742 4.590 1.00 0.00 H new ATOM 0 HB2 SER A 26 -2.364 9.076 7.489 1.00 0.00 H new ATOM 0 HB3 SER A 26 -1.479 10.248 6.532 1.00 0.00 H new ATOM 0 HG SER A 26 -3.752 10.699 6.589 1.00 0.00 H new ATOM 356 N PHE A 27 0.635 7.764 5.382 1.00 0.00 N ATOM 357 CA PHE A 27 1.914 7.220 5.823 1.00 0.00 C ATOM 358 C PHE A 27 3.051 8.191 5.520 1.00 0.00 C ATOM 359 O PHE A 27 3.060 8.877 4.498 1.00 0.00 O ATOM 360 CB PHE A 27 2.182 5.875 5.144 1.00 0.00 C ATOM 361 CG PHE A 27 1.559 5.757 3.782 1.00 0.00 C ATOM 362 CD1 PHE A 27 2.132 6.383 2.687 1.00 0.00 C ATOM 363 CD2 PHE A 27 0.401 5.019 3.597 1.00 0.00 C ATOM 364 CE1 PHE A 27 1.561 6.277 1.433 1.00 0.00 C ATOM 365 CE2 PHE A 27 -0.175 4.909 2.345 1.00 0.00 C ATOM 366 CZ PHE A 27 0.406 5.538 1.262 1.00 0.00 C ATOM 0 H PHE A 27 0.648 8.164 4.444 1.00 0.00 H new ATOM 0 HA PHE A 27 1.865 7.071 6.902 1.00 0.00 H new ATOM 0 HB2 PHE A 27 3.259 5.729 5.056 1.00 0.00 H new ATOM 0 HB3 PHE A 27 1.803 5.074 5.779 1.00 0.00 H new ATOM 0 HD1 PHE A 27 3.036 6.961 2.815 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -0.057 4.524 4.441 1.00 0.00 H new ATOM 0 HE1 PHE A 27 2.017 6.771 0.588 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -1.078 4.332 2.214 1.00 0.00 H new ATOM 0 HZ PHE A 27 -0.041 5.453 0.283 1.00 0.00 H new ATOM 376 N PRO A 28 4.034 8.252 6.431 1.00 0.00 N ATOM 377 CA PRO A 28 5.195 9.136 6.284 1.00 0.00 C ATOM 378 C PRO A 28 6.127 8.687 5.164 1.00 0.00 C ATOM 379 O PRO A 28 6.093 7.532 4.742 1.00 0.00 O ATOM 380 CB PRO A 28 5.897 9.026 7.640 1.00 0.00 C ATOM 381 CG PRO A 28 5.488 7.697 8.173 1.00 0.00 C ATOM 382 CD PRO A 28 4.089 7.463 7.673 1.00 0.00 C ATOM 0 HA PRO A 28 4.903 10.153 6.020 1.00 0.00 H new ATOM 0 HB2 PRO A 28 6.980 9.093 7.532 1.00 0.00 H new ATOM 0 HB3 PRO A 28 5.593 9.831 8.309 1.00 0.00 H new ATOM 0 HG2 PRO A 28 6.162 6.914 7.827 1.00 0.00 H new ATOM 0 HG3 PRO A 28 5.520 7.687 9.262 1.00 0.00 H new ATOM 0 HD2 PRO A 28 3.901 6.406 7.486 1.00 0.00 H new ATOM 0 HD3 PRO A 28 3.343 7.797 8.395 1.00 0.00 H new ATOM 390 N GLU A 29 6.959 9.608 4.688 1.00 0.00 N ATOM 391 CA GLU A 29 7.900 9.306 3.616 1.00 0.00 C ATOM 392 C GLU A 29 8.827 8.161 4.013 1.00 0.00 C ATOM 393 O GLU A 29 9.796 8.357 4.744 1.00 0.00 O ATOM 394 CB GLU A 29 8.725 10.546 3.266 1.00 0.00 C ATOM 395 CG GLU A 29 9.741 10.310 2.162 1.00 0.00 C ATOM 396 CD GLU A 29 10.752 11.435 2.049 1.00 0.00 C ATOM 397 OE1 GLU A 29 11.195 11.943 3.100 1.00 0.00 O ATOM 398 OE2 GLU A 29 11.100 11.806 0.908 1.00 0.00 O ATOM 0 H GLU A 29 7.000 10.569 5.028 1.00 0.00 H new ATOM 0 HA GLU A 29 7.327 9.001 2.740 1.00 0.00 H new ATOM 0 HB2 GLU A 29 8.051 11.347 2.962 1.00 0.00 H new ATOM 0 HB3 GLU A 29 9.246 10.890 4.160 1.00 0.00 H new ATOM 0 HG2 GLU A 29 10.265 9.373 2.350 1.00 0.00 H new ATOM 0 HG3 GLU A 29 9.220 10.198 1.211 1.00 0.00 H new ATOM 405 N GLY A 30 8.520 6.963 3.524 1.00 0.00 N ATOM 406 CA GLY A 30 9.334 5.803 3.839 1.00 0.00 C ATOM 407 C GLY A 30 8.661 4.873 4.828 1.00 0.00 C ATOM 408 O GLY A 30 9.286 4.415 5.785 1.00 0.00 O ATOM 0 H GLY A 30 7.723 6.775 2.916 1.00 0.00 H new ATOM 0 HA2 GLY A 30 9.552 5.256 2.922 1.00 0.00 H new ATOM 0 HA3 GLY A 30 10.289 6.133 4.248 1.00 0.00 H new ATOM 412 N ALA A 31 7.382 4.594 4.600 1.00 0.00 N ATOM 413 CA ALA A 31 6.623 3.713 5.479 1.00 0.00 C ATOM 414 C ALA A 31 6.334 2.378 4.801 1.00 0.00 C ATOM 415 O ALA A 31 6.413 2.263 3.577 1.00 0.00 O ATOM 416 CB ALA A 31 5.325 4.382 5.905 1.00 0.00 C ATOM 0 H ALA A 31 6.849 4.966 3.813 1.00 0.00 H new ATOM 0 HA ALA A 31 7.226 3.518 6.366 1.00 0.00 H new ATOM 0 HB1 ALA A 31 4.769 3.712 6.561 1.00 0.00 H new ATOM 0 HB2 ALA A 31 5.550 5.307 6.436 1.00 0.00 H new ATOM 0 HB3 ALA A 31 4.725 4.607 5.023 1.00 0.00 H new ATOM 422 N ILE A 32 6.001 1.372 5.603 1.00 0.00 N ATOM 423 CA ILE A 32 5.700 0.046 5.079 1.00 0.00 C ATOM 424 C ILE A 32 4.199 -0.223 5.093 1.00 0.00 C ATOM 425 O ILE A 32 3.512 0.085 6.067 1.00 0.00 O ATOM 426 CB ILE A 32 6.414 -1.054 5.887 1.00 0.00 C ATOM 427 CG1 ILE A 32 7.921 -0.790 5.927 1.00 0.00 C ATOM 428 CG2 ILE A 32 6.126 -2.423 5.289 1.00 0.00 C ATOM 429 CD1 ILE A 32 8.555 -0.696 4.556 1.00 0.00 C ATOM 0 H ILE A 32 5.933 1.450 6.618 1.00 0.00 H new ATOM 0 HA ILE A 32 6.062 0.024 4.051 1.00 0.00 H new ATOM 0 HB ILE A 32 6.034 -1.039 6.908 1.00 0.00 H new ATOM 0 HG12 ILE A 32 8.105 0.138 6.468 1.00 0.00 H new ATOM 0 HG13 ILE A 32 8.407 -1.588 6.489 1.00 0.00 H new ATOM 0 HG21 ILE A 32 6.638 -3.189 5.871 1.00 0.00 H new ATOM 0 HG22 ILE A 32 5.052 -2.610 5.308 1.00 0.00 H new ATOM 0 HG23 ILE A 32 6.481 -2.452 4.259 1.00 0.00 H new ATOM 0 HD11 ILE A 32 9.623 -0.508 4.661 1.00 0.00 H new ATOM 0 HD12 ILE A 32 8.403 -1.633 4.020 1.00 0.00 H new ATOM 0 HD13 ILE A 32 8.096 0.120 3.998 1.00 0.00 H new ATOM 441 N ILE A 33 3.697 -0.802 4.007 1.00 0.00 N ATOM 442 CA ILE A 33 2.278 -1.115 3.895 1.00 0.00 C ATOM 443 C ILE A 33 2.063 -2.601 3.629 1.00 0.00 C ATOM 444 O ILE A 33 2.788 -3.213 2.844 1.00 0.00 O ATOM 445 CB ILE A 33 1.609 -0.302 2.772 1.00 0.00 C ATOM 446 CG1 ILE A 33 1.782 1.197 3.025 1.00 0.00 C ATOM 447 CG2 ILE A 33 0.134 -0.659 2.666 1.00 0.00 C ATOM 448 CD1 ILE A 33 1.610 2.044 1.784 1.00 0.00 C ATOM 0 H ILE A 33 4.252 -1.064 3.192 1.00 0.00 H new ATOM 0 HA ILE A 33 1.820 -0.848 4.847 1.00 0.00 H new ATOM 0 HB ILE A 33 2.092 -0.550 1.827 1.00 0.00 H new ATOM 0 HG12 ILE A 33 1.059 1.516 3.776 1.00 0.00 H new ATOM 0 HG13 ILE A 33 2.773 1.375 3.442 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -0.325 -0.076 1.868 1.00 0.00 H new ATOM 0 HG22 ILE A 33 0.032 -1.721 2.444 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -0.363 -0.436 3.610 1.00 0.00 H new ATOM 0 HD11 ILE A 33 1.746 3.095 2.039 1.00 0.00 H new ATOM 0 HD12 ILE A 33 2.350 1.752 1.039 1.00 0.00 H new ATOM 0 HD13 ILE A 33 0.609 1.896 1.378 1.00 0.00 H new ATOM 460 N ARG A 34 1.060 -3.175 4.286 1.00 0.00 N ATOM 461 CA ARG A 34 0.748 -4.590 4.120 1.00 0.00 C ATOM 462 C ARG A 34 -0.426 -4.779 3.164 1.00 0.00 C ATOM 463 O ARG A 34 -1.578 -4.535 3.525 1.00 0.00 O ATOM 464 CB ARG A 34 0.426 -5.225 5.473 1.00 0.00 C ATOM 465 CG ARG A 34 0.025 -6.688 5.379 1.00 0.00 C ATOM 466 CD ARG A 34 -0.138 -7.311 6.757 1.00 0.00 C ATOM 467 NE ARG A 34 -1.411 -6.950 7.374 1.00 0.00 N ATOM 468 CZ ARG A 34 -1.651 -7.050 8.677 1.00 0.00 C ATOM 469 NH1 ARG A 34 -0.709 -7.497 9.495 1.00 0.00 N ATOM 470 NH2 ARG A 34 -2.835 -6.701 9.163 1.00 0.00 N ATOM 0 H ARG A 34 0.450 -2.682 4.938 1.00 0.00 H new ATOM 0 HA ARG A 34 1.623 -5.082 3.695 1.00 0.00 H new ATOM 0 HB2 ARG A 34 1.297 -5.137 6.123 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -0.382 -4.665 5.945 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -0.910 -6.775 4.826 1.00 0.00 H new ATOM 0 HG3 ARG A 34 0.780 -7.238 4.817 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -0.070 -8.396 6.675 1.00 0.00 H new ATOM 0 HD3 ARG A 34 0.681 -6.988 7.400 1.00 0.00 H new ATOM 0 HE ARG A 34 -2.157 -6.602 6.772 1.00 0.00 H new ATOM 0 HH11 ARG A 34 0.203 -7.765 9.125 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -0.896 -7.573 10.495 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -3.562 -6.356 8.536 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -3.018 -6.778 10.163 1.00 0.00 H new ATOM 484 N ILE A 35 -0.126 -5.214 1.945 1.00 0.00 N ATOM 485 CA ILE A 35 -1.157 -5.437 0.939 1.00 0.00 C ATOM 486 C ILE A 35 -2.222 -6.404 1.446 1.00 0.00 C ATOM 487 O ILE A 35 -1.990 -7.610 1.532 1.00 0.00 O ATOM 488 CB ILE A 35 -0.559 -5.990 -0.368 1.00 0.00 C ATOM 489 CG1 ILE A 35 0.472 -5.012 -0.936 1.00 0.00 C ATOM 490 CG2 ILE A 35 -1.659 -6.257 -1.383 1.00 0.00 C ATOM 491 CD1 ILE A 35 -0.106 -3.657 -1.280 1.00 0.00 C ATOM 0 H ILE A 35 0.822 -5.419 1.630 1.00 0.00 H new ATOM 0 HA ILE A 35 -1.615 -4.468 0.739 1.00 0.00 H new ATOM 0 HB ILE A 35 -0.057 -6.933 -0.150 1.00 0.00 H new ATOM 0 HG12 ILE A 35 1.275 -4.882 -0.211 1.00 0.00 H new ATOM 0 HG13 ILE A 35 0.918 -5.446 -1.831 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -1.220 -6.647 -2.301 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -2.360 -6.987 -0.977 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -2.187 -5.329 -1.600 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.681 -3.016 -1.677 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -0.890 -3.775 -2.028 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -0.526 -3.202 -0.383 1.00 0.00 H new ATOM 503 N LEU A 36 -3.390 -5.867 1.780 1.00 0.00 N ATOM 504 CA LEU A 36 -4.492 -6.682 2.278 1.00 0.00 C ATOM 505 C LEU A 36 -5.251 -7.333 1.126 1.00 0.00 C ATOM 506 O LEU A 36 -5.426 -8.550 1.095 1.00 0.00 O ATOM 507 CB LEU A 36 -5.447 -5.828 3.115 1.00 0.00 C ATOM 508 CG LEU A 36 -4.842 -5.158 4.349 1.00 0.00 C ATOM 509 CD1 LEU A 36 -5.718 -4.005 4.814 1.00 0.00 C ATOM 510 CD2 LEU A 36 -4.652 -6.172 5.467 1.00 0.00 C ATOM 0 H LEU A 36 -3.598 -4.871 1.715 1.00 0.00 H new ATOM 0 HA LEU A 36 -4.074 -7.470 2.905 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -5.866 -5.052 2.474 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -6.277 -6.457 3.438 1.00 0.00 H new ATOM 0 HG LEU A 36 -3.865 -4.758 4.079 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -5.271 -3.540 5.693 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -5.802 -3.267 4.016 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -6.710 -4.380 5.066 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -4.220 -5.677 6.337 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -5.617 -6.603 5.736 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -3.982 -6.964 5.130 1.00 0.00 H new ATOM 522 N ASN A 37 -5.698 -6.513 0.180 1.00 0.00 N ATOM 523 CA ASN A 37 -6.437 -7.010 -0.975 1.00 0.00 C ATOM 524 C ASN A 37 -6.083 -6.216 -2.229 1.00 0.00 C ATOM 525 O ASN A 37 -5.933 -4.995 -2.182 1.00 0.00 O ATOM 526 CB ASN A 37 -7.943 -6.931 -0.716 1.00 0.00 C ATOM 527 CG ASN A 37 -8.742 -6.769 -1.994 1.00 0.00 C ATOM 528 OD1 ASN A 37 -9.038 -7.746 -2.683 1.00 0.00 O ATOM 529 ND2 ASN A 37 -9.095 -5.530 -2.318 1.00 0.00 N ATOM 0 H ASN A 37 -5.561 -5.502 0.191 1.00 0.00 H new ATOM 0 HA ASN A 37 -6.157 -8.051 -1.134 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -8.268 -7.834 -0.200 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -8.151 -6.092 -0.052 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -9.633 -5.359 -3.167 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -8.828 -4.750 -1.717 1.00 0.00 H new ATOM 647 N PHE A 46 -6.396 1.551 -6.957 1.00 0.00 N ATOM 648 CA PHE A 46 -6.082 1.688 -5.540 1.00 0.00 C ATOM 649 C PHE A 46 -6.114 0.332 -4.842 1.00 0.00 C ATOM 650 O PHE A 46 -6.907 -0.541 -5.195 1.00 0.00 O ATOM 651 CB PHE A 46 -7.070 2.644 -4.867 1.00 0.00 C ATOM 652 CG PHE A 46 -6.960 4.061 -5.354 1.00 0.00 C ATOM 653 CD1 PHE A 46 -7.113 4.359 -6.698 1.00 0.00 C ATOM 654 CD2 PHE A 46 -6.703 5.094 -4.467 1.00 0.00 C ATOM 655 CE1 PHE A 46 -7.011 5.662 -7.149 1.00 0.00 C ATOM 656 CE2 PHE A 46 -6.600 6.399 -4.912 1.00 0.00 C ATOM 657 CZ PHE A 46 -6.756 6.683 -6.254 1.00 0.00 C ATOM 0 HA PHE A 46 -5.075 2.097 -5.455 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -8.085 2.286 -5.041 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -6.905 2.625 -3.790 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -7.314 3.565 -7.402 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -6.582 4.877 -3.416 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -7.131 5.881 -8.200 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -6.398 7.195 -4.211 1.00 0.00 H new ATOM 0 HZ PHE A 46 -6.679 7.702 -6.604 1.00 0.00 H new ATOM 667 N TRP A 47 -5.247 0.163 -3.850 1.00 0.00 N ATOM 668 CA TRP A 47 -5.175 -1.087 -3.103 1.00 0.00 C ATOM 669 C TRP A 47 -5.519 -0.864 -1.634 1.00 0.00 C ATOM 670 O TRP A 47 -5.398 0.249 -1.122 1.00 0.00 O ATOM 671 CB TRP A 47 -3.779 -1.699 -3.225 1.00 0.00 C ATOM 672 CG TRP A 47 -3.459 -2.176 -4.610 1.00 0.00 C ATOM 673 CD1 TRP A 47 -4.349 -2.571 -5.567 1.00 0.00 C ATOM 674 CD2 TRP A 47 -2.157 -2.310 -5.190 1.00 0.00 C ATOM 675 NE1 TRP A 47 -3.679 -2.942 -6.708 1.00 0.00 N ATOM 676 CE2 TRP A 47 -2.333 -2.791 -6.503 1.00 0.00 C ATOM 677 CE3 TRP A 47 -0.859 -2.069 -4.730 1.00 0.00 C ATOM 678 CZ2 TRP A 47 -1.261 -3.035 -7.356 1.00 0.00 C ATOM 679 CZ3 TRP A 47 0.204 -2.312 -5.579 1.00 0.00 C ATOM 680 CH2 TRP A 47 -0.002 -2.790 -6.880 1.00 0.00 C ATOM 0 H TRP A 47 -4.584 0.876 -3.545 1.00 0.00 H new ATOM 0 HA TRP A 47 -5.904 -1.777 -3.527 1.00 0.00 H new ATOM 0 HB2 TRP A 47 -3.038 -0.959 -2.923 1.00 0.00 H new ATOM 0 HB3 TRP A 47 -3.695 -2.536 -2.532 1.00 0.00 H new ATOM 0 HD1 TRP A 47 -5.422 -2.589 -5.445 1.00 0.00 H new ATOM 0 HE1 TRP A 47 -4.114 -3.276 -7.568 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -0.690 -1.700 -3.729 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -1.417 -3.405 -8.359 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 1.211 -2.130 -5.234 1.00 0.00 H new ATOM 0 HH2 TRP A 47 0.850 -2.969 -7.520 1.00 0.00 H new ATOM 691 N GLU A 48 -5.946 -1.928 -0.962 1.00 0.00 N ATOM 692 CA GLU A 48 -6.307 -1.846 0.448 1.00 0.00 C ATOM 693 C GLU A 48 -5.188 -2.393 1.329 1.00 0.00 C ATOM 694 O GLU A 48 -4.812 -3.559 1.222 1.00 0.00 O ATOM 695 CB GLU A 48 -7.602 -2.618 0.712 1.00 0.00 C ATOM 696 CG GLU A 48 -8.220 -2.325 2.069 1.00 0.00 C ATOM 697 CD GLU A 48 -9.709 -2.611 2.106 1.00 0.00 C ATOM 698 OE1 GLU A 48 -10.494 -1.722 1.716 1.00 0.00 O ATOM 699 OE2 GLU A 48 -10.088 -3.724 2.525 1.00 0.00 O ATOM 0 H GLU A 48 -6.050 -2.857 -1.371 1.00 0.00 H new ATOM 0 HA GLU A 48 -6.461 -0.796 0.696 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -8.325 -2.375 -0.067 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -7.400 -3.686 0.637 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -7.720 -2.925 2.829 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -8.048 -1.279 2.324 1.00 0.00 H new ATOM 706 N GLY A 49 -4.658 -1.539 2.201 1.00 0.00 N ATOM 707 CA GLY A 49 -3.587 -1.954 3.087 1.00 0.00 C ATOM 708 C GLY A 49 -3.770 -1.436 4.500 1.00 0.00 C ATOM 709 O GLY A 49 -4.558 -0.520 4.734 1.00 0.00 O ATOM 0 H GLY A 49 -4.952 -0.568 2.309 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -3.537 -3.043 3.106 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -2.635 -1.598 2.693 1.00 0.00 H new ATOM 713 N GLU A 50 -3.041 -2.024 5.444 1.00 0.00 N ATOM 714 CA GLU A 50 -3.130 -1.617 6.841 1.00 0.00 C ATOM 715 C GLU A 50 -1.835 -0.950 7.297 1.00 0.00 C ATOM 716 O GLU A 50 -0.740 -1.416 6.981 1.00 0.00 O ATOM 717 CB GLU A 50 -3.435 -2.825 7.729 1.00 0.00 C ATOM 718 CG GLU A 50 -3.958 -2.451 9.106 1.00 0.00 C ATOM 719 CD GLU A 50 -4.251 -3.664 9.968 1.00 0.00 C ATOM 720 OE1 GLU A 50 -4.940 -4.585 9.482 1.00 0.00 O ATOM 721 OE2 GLU A 50 -3.789 -3.693 11.128 1.00 0.00 O ATOM 0 H GLU A 50 -2.383 -2.783 5.266 1.00 0.00 H new ATOM 0 HA GLU A 50 -3.942 -0.895 6.931 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -4.170 -3.456 7.230 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -2.529 -3.420 7.843 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -3.226 -1.820 9.610 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -4.867 -1.859 8.997 1.00 0.00 H new ATOM 793 N ILE A 55 -7.105 0.842 8.534 1.00 0.00 N ATOM 794 CA ILE A 55 -7.219 0.363 7.162 1.00 0.00 C ATOM 795 C ILE A 55 -7.695 1.473 6.231 1.00 0.00 C ATOM 796 O ILE A 55 -8.618 2.218 6.556 1.00 0.00 O ATOM 797 CB ILE A 55 -8.189 -0.829 7.061 1.00 0.00 C ATOM 798 CG1 ILE A 55 -7.681 -2.001 7.902 1.00 0.00 C ATOM 799 CG2 ILE A 55 -8.364 -1.248 5.609 1.00 0.00 C ATOM 800 CD1 ILE A 55 -8.681 -3.128 8.034 1.00 0.00 C ATOM 0 HA ILE A 55 -6.224 0.038 6.857 1.00 0.00 H new ATOM 0 HB ILE A 55 -9.160 -0.522 7.450 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -6.766 -2.389 7.455 1.00 0.00 H new ATOM 0 HG13 ILE A 55 -7.421 -1.638 8.896 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -9.052 -2.091 5.554 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -8.767 -0.413 5.035 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -7.399 -1.540 5.196 1.00 0.00 H new ATOM 0 HD11 ILE A 55 -8.253 -3.924 8.643 1.00 0.00 H new ATOM 0 HD12 ILE A 55 -9.588 -2.755 8.509 1.00 0.00 H new ATOM 0 HD13 ILE A 55 -8.923 -3.517 7.045 1.00 0.00 H new ATOM 812 N GLY A 56 -7.059 1.575 5.067 1.00 0.00 N ATOM 813 CA GLY A 56 -7.432 2.595 4.105 1.00 0.00 C ATOM 814 C GLY A 56 -7.108 2.194 2.680 1.00 0.00 C ATOM 815 O GLY A 56 -6.843 1.025 2.401 1.00 0.00 O ATOM 0 H GLY A 56 -6.292 0.969 4.774 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -8.500 2.796 4.189 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -6.913 3.523 4.345 1.00 0.00 H new ATOM 819 N VAL A 57 -7.131 3.166 1.773 1.00 0.00 N ATOM 820 CA VAL A 57 -6.837 2.908 0.369 1.00 0.00 C ATOM 821 C VAL A 57 -5.817 3.904 -0.172 1.00 0.00 C ATOM 822 O VAL A 57 -5.857 5.090 0.156 1.00 0.00 O ATOM 823 CB VAL A 57 -8.112 2.978 -0.493 1.00 0.00 C ATOM 824 CG1 VAL A 57 -9.080 1.870 -0.106 1.00 0.00 C ATOM 825 CG2 VAL A 57 -8.771 4.343 -0.359 1.00 0.00 C ATOM 0 H VAL A 57 -7.350 4.139 1.986 1.00 0.00 H new ATOM 0 HA VAL A 57 -6.423 1.901 0.313 1.00 0.00 H new ATOM 0 HB VAL A 57 -7.832 2.835 -1.537 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -9.974 1.936 -0.725 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -8.604 0.901 -0.258 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -9.356 1.978 0.943 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -9.670 4.375 -0.974 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -9.038 4.517 0.683 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -8.077 5.116 -0.690 1.00 0.00 H new ATOM 835 N PHE A 58 -4.903 3.414 -1.002 1.00 0.00 N ATOM 836 CA PHE A 58 -3.870 4.261 -1.588 1.00 0.00 C ATOM 837 C PHE A 58 -3.837 4.106 -3.106 1.00 0.00 C ATOM 838 O PHE A 58 -4.279 3.100 -3.662 1.00 0.00 O ATOM 839 CB PHE A 58 -2.502 3.915 -0.998 1.00 0.00 C ATOM 840 CG PHE A 58 -2.266 2.439 -0.857 1.00 0.00 C ATOM 841 CD1 PHE A 58 -3.038 1.680 0.009 1.00 0.00 C ATOM 842 CD2 PHE A 58 -1.272 1.809 -1.589 1.00 0.00 C ATOM 843 CE1 PHE A 58 -2.822 0.322 0.142 1.00 0.00 C ATOM 844 CE2 PHE A 58 -1.052 0.450 -1.461 1.00 0.00 C ATOM 845 CZ PHE A 58 -1.829 -0.294 -0.595 1.00 0.00 C ATOM 0 H PHE A 58 -4.856 2.435 -1.284 1.00 0.00 H new ATOM 0 HA PHE A 58 -4.107 5.298 -1.352 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -1.724 4.340 -1.632 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -2.408 4.385 -0.019 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -3.817 2.156 0.586 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -0.662 2.387 -2.268 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -3.429 -0.258 0.822 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -0.274 -0.029 -2.037 1.00 0.00 H new ATOM 0 HZ PHE A 58 -1.661 -1.356 -0.494 1.00 0.00 H new ATOM 855 N PRO A 59 -3.300 5.125 -3.793 1.00 0.00 N ATOM 856 CA PRO A 59 -3.195 5.127 -5.255 1.00 0.00 C ATOM 857 C PRO A 59 -2.172 4.117 -5.764 1.00 0.00 C ATOM 858 O PRO A 59 -1.936 4.011 -6.967 1.00 0.00 O ATOM 859 CB PRO A 59 -2.744 6.553 -5.577 1.00 0.00 C ATOM 860 CG PRO A 59 -2.046 7.017 -4.345 1.00 0.00 C ATOM 861 CD PRO A 59 -2.753 6.355 -3.194 1.00 0.00 C ATOM 0 HA PRO A 59 -4.134 4.845 -5.731 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -2.079 6.572 -6.440 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -3.594 7.193 -5.815 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -0.992 6.741 -4.366 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -2.089 8.103 -4.257 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -2.068 6.133 -2.375 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -3.541 6.989 -2.788 1.00 0.00 H new ATOM 869 N SER A 60 -1.569 3.376 -4.840 1.00 0.00 N ATOM 870 CA SER A 60 -0.568 2.376 -5.195 1.00 0.00 C ATOM 871 C SER A 60 0.406 2.928 -6.232 1.00 0.00 C ATOM 872 O SER A 60 0.805 2.226 -7.161 1.00 0.00 O ATOM 873 CB SER A 60 -1.246 1.116 -5.736 1.00 0.00 C ATOM 874 OG SER A 60 -2.464 0.861 -5.058 1.00 0.00 O ATOM 0 H SER A 60 -1.756 3.449 -3.840 1.00 0.00 H new ATOM 0 HA SER A 60 -0.008 2.121 -4.295 1.00 0.00 H new ATOM 0 HB2 SER A 60 -1.437 1.232 -6.803 1.00 0.00 H new ATOM 0 HB3 SER A 60 -0.578 0.262 -5.623 1.00 0.00 H new ATOM 0 HG SER A 60 -2.596 -0.107 -4.975 1.00 0.00 H new ATOM 880 N VAL A 61 0.786 4.191 -6.065 1.00 0.00 N ATOM 881 CA VAL A 61 1.715 4.838 -6.984 1.00 0.00 C ATOM 882 C VAL A 61 2.842 5.532 -6.228 1.00 0.00 C ATOM 883 O VAL A 61 3.964 5.640 -6.726 1.00 0.00 O ATOM 884 CB VAL A 61 0.996 5.869 -7.873 1.00 0.00 C ATOM 885 CG1 VAL A 61 0.058 5.174 -8.848 1.00 0.00 C ATOM 886 CG2 VAL A 61 0.240 6.875 -7.018 1.00 0.00 C ATOM 0 H VAL A 61 0.465 4.786 -5.302 1.00 0.00 H new ATOM 0 HA VAL A 61 2.134 4.055 -7.615 1.00 0.00 H new ATOM 0 HB VAL A 61 1.746 6.409 -8.451 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -0.441 5.920 -9.467 1.00 0.00 H new ATOM 0 HG12 VAL A 61 0.630 4.498 -9.484 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -0.688 4.606 -8.293 1.00 0.00 H new ATOM 0 HG21 VAL A 61 -0.262 7.596 -7.663 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -0.500 6.353 -6.412 1.00 0.00 H new ATOM 0 HG23 VAL A 61 0.940 7.397 -6.366 1.00 0.00 H new ATOM 896 N LEU A 62 2.538 6.000 -5.023 1.00 0.00 N ATOM 897 CA LEU A 62 3.527 6.684 -4.196 1.00 0.00 C ATOM 898 C LEU A 62 4.304 5.689 -3.341 1.00 0.00 C ATOM 899 O LEU A 62 4.849 6.045 -2.296 1.00 0.00 O ATOM 900 CB LEU A 62 2.843 7.719 -3.301 1.00 0.00 C ATOM 901 CG LEU A 62 2.102 8.845 -4.022 1.00 0.00 C ATOM 902 CD1 LEU A 62 1.178 9.577 -3.061 1.00 0.00 C ATOM 903 CD2 LEU A 62 3.090 9.813 -4.656 1.00 0.00 C ATOM 0 H LEU A 62 1.615 5.919 -4.596 1.00 0.00 H new ATOM 0 HA LEU A 62 4.229 7.192 -4.857 1.00 0.00 H new ATOM 0 HB2 LEU A 62 2.134 7.200 -2.656 1.00 0.00 H new ATOM 0 HB3 LEU A 62 3.598 8.165 -2.653 1.00 0.00 H new ATOM 0 HG LEU A 62 1.495 8.406 -4.814 1.00 0.00 H new ATOM 0 HD11 LEU A 62 0.659 10.375 -3.592 1.00 0.00 H new ATOM 0 HD12 LEU A 62 0.448 8.877 -2.654 1.00 0.00 H new ATOM 0 HD13 LEU A 62 1.764 10.004 -2.247 1.00 0.00 H new ATOM 0 HD21 LEU A 62 2.545 10.608 -5.165 1.00 0.00 H new ATOM 0 HD22 LEU A 62 3.723 10.246 -3.882 1.00 0.00 H new ATOM 0 HD23 LEU A 62 3.710 9.280 -5.376 1.00 0.00 H new ATOM 915 N VAL A 63 4.352 4.439 -3.792 1.00 0.00 N ATOM 916 CA VAL A 63 5.065 3.393 -3.070 1.00 0.00 C ATOM 917 C VAL A 63 6.001 2.625 -3.996 1.00 0.00 C ATOM 918 O VAL A 63 5.985 2.822 -5.211 1.00 0.00 O ATOM 919 CB VAL A 63 4.089 2.401 -2.409 1.00 0.00 C ATOM 920 CG1 VAL A 63 3.139 3.132 -1.471 1.00 0.00 C ATOM 921 CG2 VAL A 63 3.316 1.629 -3.468 1.00 0.00 C ATOM 0 H VAL A 63 3.905 4.127 -4.654 1.00 0.00 H new ATOM 0 HA VAL A 63 5.650 3.888 -2.295 1.00 0.00 H new ATOM 0 HB VAL A 63 4.666 1.688 -1.820 1.00 0.00 H new ATOM 0 HG11 VAL A 63 2.457 2.416 -1.013 1.00 0.00 H new ATOM 0 HG12 VAL A 63 3.712 3.636 -0.693 1.00 0.00 H new ATOM 0 HG13 VAL A 63 2.567 3.869 -2.035 1.00 0.00 H new ATOM 0 HG21 VAL A 63 2.631 0.933 -2.984 1.00 0.00 H new ATOM 0 HG22 VAL A 63 2.749 2.326 -4.085 1.00 0.00 H new ATOM 0 HG23 VAL A 63 4.014 1.074 -4.096 1.00 0.00 H new ATOM 931 N GLU A 64 6.815 1.750 -3.415 1.00 0.00 N ATOM 932 CA GLU A 64 7.759 0.953 -4.190 1.00 0.00 C ATOM 933 C GLU A 64 7.739 -0.504 -3.738 1.00 0.00 C ATOM 934 O GLU A 64 7.524 -0.797 -2.562 1.00 0.00 O ATOM 935 CB GLU A 64 9.173 1.522 -4.054 1.00 0.00 C ATOM 936 CG GLU A 64 9.790 1.297 -2.684 1.00 0.00 C ATOM 937 CD GLU A 64 11.305 1.362 -2.709 1.00 0.00 C ATOM 938 OE1 GLU A 64 11.849 2.216 -3.441 1.00 0.00 O ATOM 939 OE2 GLU A 64 11.946 0.560 -1.999 1.00 0.00 O ATOM 0 H GLU A 64 6.840 1.575 -2.410 1.00 0.00 H new ATOM 0 HA GLU A 64 7.458 0.995 -5.237 1.00 0.00 H new ATOM 0 HB2 GLU A 64 9.813 1.068 -4.810 1.00 0.00 H new ATOM 0 HB3 GLU A 64 9.146 2.592 -4.260 1.00 0.00 H new ATOM 0 HG2 GLU A 64 9.409 2.047 -1.991 1.00 0.00 H new ATOM 0 HG3 GLU A 64 9.478 0.324 -2.304 1.00 0.00 H new ATOM 946 N GLU A 65 7.965 -1.413 -4.681 1.00 0.00 N ATOM 947 CA GLU A 65 7.973 -2.840 -4.381 1.00 0.00 C ATOM 948 C GLU A 65 9.282 -3.248 -3.712 1.00 0.00 C ATOM 949 O GLU A 65 10.356 -2.769 -4.079 1.00 0.00 O ATOM 950 CB GLU A 65 7.764 -3.655 -5.659 1.00 0.00 C ATOM 951 CG GLU A 65 6.306 -3.786 -6.066 1.00 0.00 C ATOM 952 CD GLU A 65 5.836 -2.632 -6.930 1.00 0.00 C ATOM 953 OE1 GLU A 65 6.346 -1.507 -6.748 1.00 0.00 O ATOM 954 OE2 GLU A 65 4.956 -2.854 -7.788 1.00 0.00 O ATOM 0 H GLU A 65 8.145 -1.187 -5.659 1.00 0.00 H new ATOM 0 HA GLU A 65 7.154 -3.044 -3.692 1.00 0.00 H new ATOM 0 HB2 GLU A 65 8.319 -3.188 -6.473 1.00 0.00 H new ATOM 0 HB3 GLU A 65 8.184 -4.651 -5.517 1.00 0.00 H new ATOM 0 HG2 GLU A 65 6.167 -4.721 -6.608 1.00 0.00 H new ATOM 0 HG3 GLU A 65 5.686 -3.841 -5.171 1.00 0.00 H new ATOM 961 N LEU A 66 9.185 -4.136 -2.728 1.00 0.00 N ATOM 962 CA LEU A 66 10.361 -4.610 -2.007 1.00 0.00 C ATOM 963 C LEU A 66 10.733 -6.025 -2.440 1.00 0.00 C ATOM 964 O LEU A 66 10.303 -7.004 -1.831 1.00 0.00 O ATOM 965 CB LEU A 66 10.107 -4.576 -0.499 1.00 0.00 C ATOM 966 CG LEU A 66 9.683 -3.226 0.080 1.00 0.00 C ATOM 967 CD1 LEU A 66 9.026 -3.411 1.439 1.00 0.00 C ATOM 968 CD2 LEU A 66 10.879 -2.292 0.187 1.00 0.00 C ATOM 0 H LEU A 66 8.304 -4.542 -2.412 1.00 0.00 H new ATOM 0 HA LEU A 66 11.193 -3.947 -2.244 1.00 0.00 H new ATOM 0 HB2 LEU A 66 9.334 -5.308 -0.264 1.00 0.00 H new ATOM 0 HB3 LEU A 66 11.016 -4.898 0.010 1.00 0.00 H new ATOM 0 HG LEU A 66 8.955 -2.776 -0.595 1.00 0.00 H new ATOM 0 HD11 LEU A 66 8.731 -2.440 1.836 1.00 0.00 H new ATOM 0 HD12 LEU A 66 8.144 -4.043 1.334 1.00 0.00 H new ATOM 0 HD13 LEU A 66 9.731 -3.883 2.123 1.00 0.00 H new ATOM 0 HD21 LEU A 66 10.558 -1.336 0.601 1.00 0.00 H new ATOM 0 HD22 LEU A 66 11.630 -2.736 0.840 1.00 0.00 H new ATOM 0 HD23 LEU A 66 11.307 -2.133 -0.803 1.00 0.00 H new