USER MOD reduce.3.24.130724 H: found=0, std=0, add=348, rem=0, adj=8 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+ -151:sc= -0.943 (180deg=-3.67!) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot -120:sc= 0.284 USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 THR OG1 : rot -169:sc= -1.09 USER MOD Single : A 26 SER OG : rot 33:sc= 0.552 USER MOD Single : A 37 ASN :FLIP amide:sc=-0.00279 F(o=-0.67,f=-0.0028) USER MOD Single : A 60 SER OG : rot -2:sc= 0.56 USER MOD ----------------------------------------------------------------- ATOM 82 N CYS A 9 2.227 -9.282 0.707 1.00 0.00 N ATOM 83 CA CYS A 9 3.135 -8.338 0.065 1.00 0.00 C ATOM 84 C CYS A 9 3.247 -7.053 0.878 1.00 0.00 C ATOM 85 O CYS A 9 2.355 -6.718 1.657 1.00 0.00 O ATOM 86 CB CYS A 9 2.654 -8.019 -1.352 1.00 0.00 C ATOM 87 SG CYS A 9 3.983 -7.618 -2.510 1.00 0.00 S ATOM 0 HA CYS A 9 4.121 -8.800 0.011 1.00 0.00 H new ATOM 0 HB2 CYS A 9 2.097 -8.874 -1.736 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.959 -7.180 -1.308 1.00 0.00 H new ATOM 0 HG CYS A 9 3.477 -7.366 -3.681 1.00 0.00 H new ATOM 93 N PHE A 10 4.351 -6.336 0.693 1.00 0.00 N ATOM 94 CA PHE A 10 4.583 -5.089 1.412 1.00 0.00 C ATOM 95 C PHE A 10 5.220 -4.045 0.499 1.00 0.00 C ATOM 96 O PHE A 10 6.018 -4.376 -0.378 1.00 0.00 O ATOM 97 CB PHE A 10 5.478 -5.335 2.628 1.00 0.00 C ATOM 98 CG PHE A 10 4.908 -6.325 3.602 1.00 0.00 C ATOM 99 CD1 PHE A 10 5.156 -7.681 3.457 1.00 0.00 C ATOM 100 CD2 PHE A 10 4.124 -5.901 4.663 1.00 0.00 C ATOM 101 CE1 PHE A 10 4.631 -8.594 4.352 1.00 0.00 C ATOM 102 CE2 PHE A 10 3.597 -6.810 5.561 1.00 0.00 C ATOM 103 CZ PHE A 10 3.852 -8.158 5.406 1.00 0.00 C ATOM 0 H PHE A 10 5.099 -6.598 0.051 1.00 0.00 H new ATOM 0 HA PHE A 10 3.619 -4.709 1.751 1.00 0.00 H new ATOM 0 HB2 PHE A 10 6.450 -5.691 2.287 1.00 0.00 H new ATOM 0 HB3 PHE A 10 5.647 -4.389 3.142 1.00 0.00 H new ATOM 0 HD1 PHE A 10 5.766 -8.028 2.636 1.00 0.00 H new ATOM 0 HD2 PHE A 10 3.922 -4.848 4.790 1.00 0.00 H new ATOM 0 HE1 PHE A 10 4.830 -9.648 4.227 1.00 0.00 H new ATOM 0 HE2 PHE A 10 2.987 -6.466 6.383 1.00 0.00 H new ATOM 0 HZ PHE A 10 3.443 -8.870 6.107 1.00 0.00 H new ATOM 113 N VAL A 11 4.861 -2.783 0.712 1.00 0.00 N ATOM 114 CA VAL A 11 5.398 -1.690 -0.090 1.00 0.00 C ATOM 115 C VAL A 11 5.794 -0.508 0.787 1.00 0.00 C ATOM 116 O VAL A 11 5.150 -0.227 1.798 1.00 0.00 O ATOM 117 CB VAL A 11 4.380 -1.216 -1.144 1.00 0.00 C ATOM 118 CG1 VAL A 11 4.001 -2.359 -2.074 1.00 0.00 C ATOM 119 CG2 VAL A 11 3.147 -0.635 -0.470 1.00 0.00 C ATOM 0 H VAL A 11 4.201 -2.492 1.433 1.00 0.00 H new ATOM 0 HA VAL A 11 6.283 -2.074 -0.597 1.00 0.00 H new ATOM 0 HB VAL A 11 4.843 -0.431 -1.743 1.00 0.00 H new ATOM 0 HG11 VAL A 11 3.281 -2.004 -2.812 1.00 0.00 H new ATOM 0 HG12 VAL A 11 4.893 -2.724 -2.584 1.00 0.00 H new ATOM 0 HG13 VAL A 11 3.558 -3.168 -1.494 1.00 0.00 H new ATOM 0 HG21 VAL A 11 2.438 -0.305 -1.230 1.00 0.00 H new ATOM 0 HG22 VAL A 11 2.681 -1.397 0.155 1.00 0.00 H new ATOM 0 HG23 VAL A 11 3.437 0.214 0.149 1.00 0.00 H new ATOM 129 N LYS A 12 6.857 0.184 0.393 1.00 0.00 N ATOM 130 CA LYS A 12 7.340 1.339 1.141 1.00 0.00 C ATOM 131 C LYS A 12 6.907 2.640 0.472 1.00 0.00 C ATOM 132 O LYS A 12 7.114 2.831 -0.726 1.00 0.00 O ATOM 133 CB LYS A 12 8.865 1.296 1.258 1.00 0.00 C ATOM 134 CG LYS A 12 9.440 2.401 2.127 1.00 0.00 C ATOM 135 CD LYS A 12 10.904 2.655 1.810 1.00 0.00 C ATOM 136 CE LYS A 12 11.062 3.669 0.686 1.00 0.00 C ATOM 137 NZ LYS A 12 11.077 3.015 -0.652 1.00 0.00 N ATOM 0 H LYS A 12 7.401 -0.035 -0.441 1.00 0.00 H new ATOM 0 HA LYS A 12 6.904 1.302 2.139 1.00 0.00 H new ATOM 0 HB2 LYS A 12 9.162 0.331 1.668 1.00 0.00 H new ATOM 0 HB3 LYS A 12 9.300 1.366 0.261 1.00 0.00 H new ATOM 0 HG2 LYS A 12 8.870 3.318 1.976 1.00 0.00 H new ATOM 0 HG3 LYS A 12 9.336 2.130 3.178 1.00 0.00 H new ATOM 0 HD2 LYS A 12 11.413 3.017 2.703 1.00 0.00 H new ATOM 0 HD3 LYS A 12 11.384 1.718 1.527 1.00 0.00 H new ATOM 0 HE2 LYS A 12 10.245 4.389 0.729 1.00 0.00 H new ATOM 0 HE3 LYS A 12 11.987 4.227 0.828 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 11.645 3.585 -1.311 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 11.492 2.065 -0.569 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 10.104 2.938 -1.012 1.00 0.00 H new ATOM 151 N ALA A 13 6.308 3.531 1.255 1.00 0.00 N ATOM 152 CA ALA A 13 5.850 4.815 0.739 1.00 0.00 C ATOM 153 C ALA A 13 7.024 5.672 0.279 1.00 0.00 C ATOM 154 O ALA A 13 7.657 6.359 1.082 1.00 0.00 O ATOM 155 CB ALA A 13 5.039 5.550 1.796 1.00 0.00 C ATOM 0 H ALA A 13 6.129 3.387 2.249 1.00 0.00 H new ATOM 0 HA ALA A 13 5.213 4.625 -0.125 1.00 0.00 H new ATOM 0 HB1 ALA A 13 4.704 6.507 1.397 1.00 0.00 H new ATOM 0 HB2 ALA A 13 4.173 4.949 2.073 1.00 0.00 H new ATOM 0 HB3 ALA A 13 5.659 5.721 2.676 1.00 0.00 H new ATOM 161 N LEU A 14 7.311 5.628 -1.018 1.00 0.00 N ATOM 162 CA LEU A 14 8.411 6.400 -1.585 1.00 0.00 C ATOM 163 C LEU A 14 8.314 7.867 -1.175 1.00 0.00 C ATOM 164 O LEU A 14 9.325 8.510 -0.890 1.00 0.00 O ATOM 165 CB LEU A 14 8.408 6.284 -3.110 1.00 0.00 C ATOM 166 CG LEU A 14 8.581 4.874 -3.676 1.00 0.00 C ATOM 167 CD1 LEU A 14 8.130 4.822 -5.127 1.00 0.00 C ATOM 168 CD2 LEU A 14 10.028 4.421 -3.548 1.00 0.00 C ATOM 0 H LEU A 14 6.797 5.066 -1.696 1.00 0.00 H new ATOM 0 HA LEU A 14 9.346 5.994 -1.198 1.00 0.00 H new ATOM 0 HB2 LEU A 14 7.468 6.691 -3.484 1.00 0.00 H new ATOM 0 HB3 LEU A 14 9.207 6.913 -3.504 1.00 0.00 H new ATOM 0 HG LEU A 14 7.956 4.193 -3.099 1.00 0.00 H new ATOM 0 HD11 LEU A 14 8.261 3.811 -5.513 1.00 0.00 H new ATOM 0 HD12 LEU A 14 7.079 5.102 -5.191 1.00 0.00 H new ATOM 0 HD13 LEU A 14 8.727 5.516 -5.719 1.00 0.00 H new ATOM 0 HD21 LEU A 14 10.132 3.416 -3.956 1.00 0.00 H new ATOM 0 HD22 LEU A 14 10.673 5.105 -4.099 1.00 0.00 H new ATOM 0 HD23 LEU A 14 10.317 4.418 -2.497 1.00 0.00 H new ATOM 180 N TYR A 15 7.093 8.388 -1.146 1.00 0.00 N ATOM 181 CA TYR A 15 6.864 9.779 -0.772 1.00 0.00 C ATOM 182 C TYR A 15 5.667 9.900 0.166 1.00 0.00 C ATOM 183 O TYR A 15 4.581 9.399 -0.127 1.00 0.00 O ATOM 184 CB TYR A 15 6.638 10.634 -2.019 1.00 0.00 C ATOM 185 CG TYR A 15 7.574 10.301 -3.159 1.00 0.00 C ATOM 186 CD1 TYR A 15 7.304 9.242 -4.018 1.00 0.00 C ATOM 187 CD2 TYR A 15 8.727 11.044 -3.378 1.00 0.00 C ATOM 188 CE1 TYR A 15 8.156 8.934 -5.061 1.00 0.00 C ATOM 189 CE2 TYR A 15 9.584 10.744 -4.419 1.00 0.00 C ATOM 190 CZ TYR A 15 9.294 9.688 -5.258 1.00 0.00 C ATOM 191 OH TYR A 15 10.146 9.384 -6.295 1.00 0.00 O ATOM 0 H TYR A 15 6.246 7.868 -1.377 1.00 0.00 H new ATOM 0 HA TYR A 15 7.750 10.139 -0.249 1.00 0.00 H new ATOM 0 HB2 TYR A 15 5.609 10.506 -2.355 1.00 0.00 H new ATOM 0 HB3 TYR A 15 6.759 11.685 -1.756 1.00 0.00 H new ATOM 0 HD1 TYR A 15 6.413 8.650 -3.868 1.00 0.00 H new ATOM 0 HD2 TYR A 15 8.958 11.871 -2.723 1.00 0.00 H new ATOM 0 HE1 TYR A 15 7.932 8.107 -5.719 1.00 0.00 H new ATOM 0 HE2 TYR A 15 10.476 11.333 -4.575 1.00 0.00 H new ATOM 0 HH TYR A 15 10.899 10.012 -6.295 1.00 0.00 H new ATOM 201 N ASP A 16 5.874 10.570 1.295 1.00 0.00 N ATOM 202 CA ASP A 16 4.812 10.760 2.276 1.00 0.00 C ATOM 203 C ASP A 16 3.496 11.116 1.591 1.00 0.00 C ATOM 204 O ASP A 16 3.430 12.061 0.804 1.00 0.00 O ATOM 205 CB ASP A 16 5.197 11.857 3.270 1.00 0.00 C ATOM 206 CG ASP A 16 5.685 13.117 2.581 1.00 0.00 C ATOM 207 OD1 ASP A 16 6.688 13.039 1.842 1.00 0.00 O ATOM 208 OD2 ASP A 16 5.062 14.180 2.781 1.00 0.00 O ATOM 0 H ASP A 16 6.767 10.990 1.553 1.00 0.00 H new ATOM 0 HA ASP A 16 4.678 9.822 2.815 1.00 0.00 H new ATOM 0 HB2 ASP A 16 4.336 12.097 3.893 1.00 0.00 H new ATOM 0 HB3 ASP A 16 5.977 11.484 3.934 1.00 0.00 H new ATOM 213 N TYR A 17 2.452 10.353 1.895 1.00 0.00 N ATOM 214 CA TYR A 17 1.139 10.586 1.306 1.00 0.00 C ATOM 215 C TYR A 17 0.119 10.957 2.378 1.00 0.00 C ATOM 216 O TYR A 17 -0.111 10.200 3.320 1.00 0.00 O ATOM 217 CB TYR A 17 0.669 9.343 0.548 1.00 0.00 C ATOM 218 CG TYR A 17 -0.649 9.533 -0.169 1.00 0.00 C ATOM 219 CD1 TYR A 17 -0.807 10.533 -1.121 1.00 0.00 C ATOM 220 CD2 TYR A 17 -1.736 8.713 0.106 1.00 0.00 C ATOM 221 CE1 TYR A 17 -2.009 10.710 -1.778 1.00 0.00 C ATOM 222 CE2 TYR A 17 -2.942 8.882 -0.547 1.00 0.00 C ATOM 223 CZ TYR A 17 -3.073 9.882 -1.488 1.00 0.00 C ATOM 224 OH TYR A 17 -4.272 10.055 -2.141 1.00 0.00 O ATOM 0 H TYR A 17 2.490 9.568 2.546 1.00 0.00 H new ATOM 0 HA TYR A 17 1.225 11.419 0.608 1.00 0.00 H new ATOM 0 HB2 TYR A 17 1.431 9.061 -0.179 1.00 0.00 H new ATOM 0 HB3 TYR A 17 0.575 8.514 1.249 1.00 0.00 H new ATOM 0 HD1 TYR A 17 0.024 11.183 -1.351 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -1.637 7.930 0.843 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -2.115 11.493 -2.515 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -3.777 8.235 -0.322 1.00 0.00 H new ATOM 0 HH TYR A 17 -4.974 10.255 -1.488 1.00 0.00 H new ATOM 234 N GLU A 18 -0.490 12.129 2.226 1.00 0.00 N ATOM 235 CA GLU A 18 -1.486 12.602 3.181 1.00 0.00 C ATOM 236 C GLU A 18 -2.898 12.409 2.635 1.00 0.00 C ATOM 237 O GLU A 18 -3.435 13.279 1.951 1.00 0.00 O ATOM 238 CB GLU A 18 -1.251 14.078 3.509 1.00 0.00 C ATOM 239 CG GLU A 18 -1.774 14.489 4.874 1.00 0.00 C ATOM 240 CD GLU A 18 -3.211 14.971 4.827 1.00 0.00 C ATOM 241 OE1 GLU A 18 -3.543 15.756 3.914 1.00 0.00 O ATOM 242 OE2 GLU A 18 -4.003 14.564 5.703 1.00 0.00 O ATOM 0 H GLU A 18 -0.311 12.768 1.451 1.00 0.00 H new ATOM 0 HA GLU A 18 -1.384 12.014 4.093 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -0.182 14.286 3.461 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -1.730 14.692 2.746 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -1.701 13.643 5.557 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -1.142 15.280 5.278 1.00 0.00 H new ATOM 249 N GLY A 19 -3.494 11.261 2.943 1.00 0.00 N ATOM 250 CA GLY A 19 -4.837 10.974 2.476 1.00 0.00 C ATOM 251 C GLY A 19 -5.792 12.128 2.709 1.00 0.00 C ATOM 252 O GLY A 19 -5.816 12.711 3.793 1.00 0.00 O ATOM 0 H GLY A 19 -3.070 10.525 3.508 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -4.806 10.742 1.412 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.213 10.087 2.985 1.00 0.00 H new ATOM 256 N GLN A 20 -6.578 12.459 1.690 1.00 0.00 N ATOM 257 CA GLN A 20 -7.537 13.553 1.790 1.00 0.00 C ATOM 258 C GLN A 20 -8.680 13.191 2.733 1.00 0.00 C ATOM 259 O GLN A 20 -9.064 13.983 3.594 1.00 0.00 O ATOM 260 CB GLN A 20 -8.091 13.902 0.408 1.00 0.00 C ATOM 261 CG GLN A 20 -7.051 14.484 -0.535 1.00 0.00 C ATOM 262 CD GLN A 20 -6.802 15.959 -0.290 1.00 0.00 C ATOM 263 OE1 GLN A 20 -7.565 16.813 -0.742 1.00 0.00 O ATOM 264 NE2 GLN A 20 -5.729 16.267 0.429 1.00 0.00 N ATOM 0 H GLN A 20 -6.570 11.986 0.786 1.00 0.00 H new ATOM 0 HA GLN A 20 -7.018 14.422 2.195 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -8.515 13.004 -0.042 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -8.906 14.617 0.522 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -6.115 13.937 -0.420 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -7.379 14.341 -1.565 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -5.124 15.527 0.784 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -5.510 17.244 0.626 1.00 0.00 H new ATOM 273 N THR A 21 -9.222 11.989 2.564 1.00 0.00 N ATOM 274 CA THR A 21 -10.322 11.522 3.397 1.00 0.00 C ATOM 275 C THR A 21 -9.894 10.341 4.262 1.00 0.00 C ATOM 276 O THR A 21 -8.784 9.828 4.123 1.00 0.00 O ATOM 277 CB THR A 21 -11.536 11.106 2.545 1.00 0.00 C ATOM 278 OG1 THR A 21 -11.124 10.203 1.513 1.00 0.00 O ATOM 279 CG2 THR A 21 -12.203 12.324 1.923 1.00 0.00 C ATOM 0 H THR A 21 -8.916 11.321 1.857 1.00 0.00 H new ATOM 0 HA THR A 21 -10.607 12.355 4.039 1.00 0.00 H new ATOM 0 HB THR A 21 -12.256 10.609 3.196 1.00 0.00 H new ATOM 0 HG1 THR A 21 -11.857 10.079 0.875 1.00 0.00 H new ATOM 0 HG21 THR A 21 -13.058 12.006 1.326 1.00 0.00 H new ATOM 0 HG22 THR A 21 -12.541 12.996 2.712 1.00 0.00 H new ATOM 0 HG23 THR A 21 -11.488 12.844 1.285 1.00 0.00 H new ATOM 287 N ASP A 22 -10.782 9.914 5.153 1.00 0.00 N ATOM 288 CA ASP A 22 -10.497 8.792 6.039 1.00 0.00 C ATOM 289 C ASP A 22 -10.300 7.506 5.242 1.00 0.00 C ATOM 290 O ASP A 22 -9.318 6.789 5.434 1.00 0.00 O ATOM 291 CB ASP A 22 -11.631 8.611 7.050 1.00 0.00 C ATOM 292 CG ASP A 22 -12.962 8.328 6.382 1.00 0.00 C ATOM 293 OD1 ASP A 22 -13.348 9.099 5.479 1.00 0.00 O ATOM 294 OD2 ASP A 22 -13.618 7.335 6.762 1.00 0.00 O ATOM 0 H ASP A 22 -11.705 10.328 5.281 1.00 0.00 H new ATOM 0 HA ASP A 22 -9.574 9.011 6.576 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -11.385 7.791 7.725 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -11.718 9.511 7.659 1.00 0.00 H new ATOM 299 N ASP A 23 -11.240 7.221 4.348 1.00 0.00 N ATOM 300 CA ASP A 23 -11.170 6.022 3.521 1.00 0.00 C ATOM 301 C ASP A 23 -9.746 5.784 3.028 1.00 0.00 C ATOM 302 O ASP A 23 -9.266 4.651 3.014 1.00 0.00 O ATOM 303 CB ASP A 23 -12.122 6.141 2.330 1.00 0.00 C ATOM 304 CG ASP A 23 -12.199 7.556 1.790 1.00 0.00 C ATOM 305 OD1 ASP A 23 -12.807 8.415 2.462 1.00 0.00 O ATOM 306 OD2 ASP A 23 -11.650 7.804 0.696 1.00 0.00 O ATOM 0 H ASP A 23 -12.060 7.804 4.177 1.00 0.00 H new ATOM 0 HA ASP A 23 -11.471 5.171 4.132 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -11.793 5.470 1.537 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -13.118 5.815 2.630 1.00 0.00 H new ATOM 311 N GLU A 24 -9.077 6.860 2.624 1.00 0.00 N ATOM 312 CA GLU A 24 -7.709 6.766 2.128 1.00 0.00 C ATOM 313 C GLU A 24 -6.738 6.466 3.266 1.00 0.00 C ATOM 314 O GLU A 24 -7.138 6.347 4.425 1.00 0.00 O ATOM 315 CB GLU A 24 -7.307 8.067 1.429 1.00 0.00 C ATOM 316 CG GLU A 24 -8.000 8.280 0.095 1.00 0.00 C ATOM 317 CD GLU A 24 -7.250 9.243 -0.806 1.00 0.00 C ATOM 318 OE1 GLU A 24 -6.660 10.209 -0.279 1.00 0.00 O ATOM 319 OE2 GLU A 24 -7.254 9.030 -2.036 1.00 0.00 O ATOM 0 H GLU A 24 -9.460 7.805 2.631 1.00 0.00 H new ATOM 0 HA GLU A 24 -7.664 5.947 1.410 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -7.534 8.907 2.085 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -6.228 8.067 1.273 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -8.105 7.321 -0.412 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -9.006 8.661 0.269 1.00 0.00 H new ATOM 326 N LEU A 25 -5.459 6.344 2.927 1.00 0.00 N ATOM 327 CA LEU A 25 -4.429 6.057 3.920 1.00 0.00 C ATOM 328 C LEU A 25 -3.348 7.133 3.910 1.00 0.00 C ATOM 329 O LEU A 25 -2.825 7.492 2.855 1.00 0.00 O ATOM 330 CB LEU A 25 -3.802 4.687 3.652 1.00 0.00 C ATOM 331 CG LEU A 25 -3.212 3.970 4.866 1.00 0.00 C ATOM 332 CD1 LEU A 25 -4.319 3.482 5.788 1.00 0.00 C ATOM 333 CD2 LEU A 25 -2.333 2.809 4.424 1.00 0.00 C ATOM 0 H LEU A 25 -5.111 6.439 1.973 1.00 0.00 H new ATOM 0 HA LEU A 25 -4.899 6.049 4.903 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.561 4.043 3.208 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -3.014 4.809 2.909 1.00 0.00 H new ATOM 0 HG LEU A 25 -2.594 4.678 5.418 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -3.880 2.974 6.647 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -4.908 4.333 6.132 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -4.964 2.789 5.247 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -1.921 2.310 5.301 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -2.929 2.100 3.849 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -1.519 3.185 3.805 1.00 0.00 H new ATOM 345 N SER A 26 -3.018 7.644 5.092 1.00 0.00 N ATOM 346 CA SER A 26 -2.001 8.681 5.220 1.00 0.00 C ATOM 347 C SER A 26 -0.775 8.151 5.958 1.00 0.00 C ATOM 348 O SER A 26 -0.850 7.796 7.134 1.00 0.00 O ATOM 349 CB SER A 26 -2.570 9.895 5.958 1.00 0.00 C ATOM 350 OG SER A 26 -3.006 9.542 7.259 1.00 0.00 O ATOM 0 H SER A 26 -3.440 7.357 5.975 1.00 0.00 H new ATOM 0 HA SER A 26 -1.698 8.984 4.218 1.00 0.00 H new ATOM 0 HB2 SER A 26 -1.810 10.673 6.024 1.00 0.00 H new ATOM 0 HB3 SER A 26 -3.404 10.311 5.392 1.00 0.00 H new ATOM 0 HG SER A 26 -2.430 8.834 7.616 1.00 0.00 H new ATOM 356 N PHE A 27 0.353 8.102 5.258 1.00 0.00 N ATOM 357 CA PHE A 27 1.596 7.615 5.845 1.00 0.00 C ATOM 358 C PHE A 27 2.757 8.547 5.511 1.00 0.00 C ATOM 359 O PHE A 27 2.767 9.223 4.482 1.00 0.00 O ATOM 360 CB PHE A 27 1.902 6.201 5.346 1.00 0.00 C ATOM 361 CG PHE A 27 1.374 5.926 3.967 1.00 0.00 C ATOM 362 CD1 PHE A 27 2.022 6.427 2.850 1.00 0.00 C ATOM 363 CD2 PHE A 27 0.230 5.165 3.788 1.00 0.00 C ATOM 364 CE1 PHE A 27 1.538 6.175 1.580 1.00 0.00 C ATOM 365 CE2 PHE A 27 -0.259 4.910 2.521 1.00 0.00 C ATOM 366 CZ PHE A 27 0.397 5.415 1.415 1.00 0.00 C ATOM 0 H PHE A 27 0.432 8.393 4.284 1.00 0.00 H new ATOM 0 HA PHE A 27 1.472 7.591 6.928 1.00 0.00 H new ATOM 0 HB2 PHE A 27 2.981 6.048 5.351 1.00 0.00 H new ATOM 0 HB3 PHE A 27 1.475 5.478 6.041 1.00 0.00 H new ATOM 0 HD1 PHE A 27 2.915 7.021 2.973 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -0.286 4.766 4.649 1.00 0.00 H new ATOM 0 HE1 PHE A 27 2.052 6.572 0.717 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -1.153 4.317 2.396 1.00 0.00 H new ATOM 0 HZ PHE A 27 0.018 5.216 0.423 1.00 0.00 H new ATOM 376 N PRO A 28 3.760 8.584 6.401 1.00 0.00 N ATOM 377 CA PRO A 28 4.945 9.429 6.222 1.00 0.00 C ATOM 378 C PRO A 28 5.840 8.941 5.088 1.00 0.00 C ATOM 379 O PRO A 28 5.469 8.039 4.338 1.00 0.00 O ATOM 380 CB PRO A 28 5.671 9.309 7.565 1.00 0.00 C ATOM 381 CG PRO A 28 5.231 7.998 8.118 1.00 0.00 C ATOM 382 CD PRO A 28 3.815 7.805 7.649 1.00 0.00 C ATOM 0 HA PRO A 28 4.680 10.452 5.954 1.00 0.00 H new ATOM 0 HB2 PRO A 28 6.753 9.341 7.434 1.00 0.00 H new ATOM 0 HB3 PRO A 28 5.407 10.129 8.233 1.00 0.00 H new ATOM 0 HG2 PRO A 28 5.872 7.191 7.765 1.00 0.00 H new ATOM 0 HG3 PRO A 28 5.285 7.996 9.207 1.00 0.00 H new ATOM 0 HD2 PRO A 28 3.589 6.753 7.476 1.00 0.00 H new ATOM 0 HD3 PRO A 28 3.096 8.169 8.382 1.00 0.00 H new ATOM 390 N GLU A 29 7.018 9.544 4.969 1.00 0.00 N ATOM 391 CA GLU A 29 7.965 9.170 3.924 1.00 0.00 C ATOM 392 C GLU A 29 8.774 7.944 4.337 1.00 0.00 C ATOM 393 O GLU A 29 9.648 8.025 5.199 1.00 0.00 O ATOM 394 CB GLU A 29 8.906 10.336 3.616 1.00 0.00 C ATOM 395 CG GLU A 29 10.050 9.966 2.687 1.00 0.00 C ATOM 396 CD GLU A 29 11.056 11.089 2.524 1.00 0.00 C ATOM 397 OE1 GLU A 29 11.534 11.612 3.552 1.00 0.00 O ATOM 398 OE2 GLU A 29 11.365 11.445 1.367 1.00 0.00 O ATOM 0 H GLU A 29 7.340 10.293 5.582 1.00 0.00 H new ATOM 0 HA GLU A 29 7.398 8.924 3.026 1.00 0.00 H new ATOM 0 HB2 GLU A 29 8.332 11.146 3.167 1.00 0.00 H new ATOM 0 HB3 GLU A 29 9.317 10.717 4.551 1.00 0.00 H new ATOM 0 HG2 GLU A 29 10.557 9.083 3.075 1.00 0.00 H new ATOM 0 HG3 GLU A 29 9.648 9.699 1.710 1.00 0.00 H new ATOM 405 N GLY A 30 8.475 6.807 3.715 1.00 0.00 N ATOM 406 CA GLY A 30 9.183 5.580 4.031 1.00 0.00 C ATOM 407 C GLY A 30 8.409 4.695 4.988 1.00 0.00 C ATOM 408 O GLY A 30 8.977 4.137 5.925 1.00 0.00 O ATOM 0 H GLY A 30 7.755 6.714 2.998 1.00 0.00 H new ATOM 0 HA2 GLY A 30 9.380 5.030 3.111 1.00 0.00 H new ATOM 0 HA3 GLY A 30 10.151 5.825 4.469 1.00 0.00 H new ATOM 412 N ALA A 31 7.107 4.567 4.751 1.00 0.00 N ATOM 413 CA ALA A 31 6.254 3.743 5.599 1.00 0.00 C ATOM 414 C ALA A 31 5.954 2.402 4.938 1.00 0.00 C ATOM 415 O ALA A 31 5.634 2.343 3.750 1.00 0.00 O ATOM 416 CB ALA A 31 4.961 4.477 5.918 1.00 0.00 C ATOM 0 H ALA A 31 6.620 5.023 3.979 1.00 0.00 H new ATOM 0 HA ALA A 31 6.788 3.548 6.529 1.00 0.00 H new ATOM 0 HB1 ALA A 31 4.334 3.850 6.552 1.00 0.00 H new ATOM 0 HB2 ALA A 31 5.189 5.407 6.439 1.00 0.00 H new ATOM 0 HB3 ALA A 31 4.432 4.701 4.992 1.00 0.00 H new ATOM 422 N ILE A 32 6.061 1.328 5.713 1.00 0.00 N ATOM 423 CA ILE A 32 5.800 -0.011 5.201 1.00 0.00 C ATOM 424 C ILE A 32 4.319 -0.358 5.298 1.00 0.00 C ATOM 425 O ILE A 32 3.735 -0.335 6.382 1.00 0.00 O ATOM 426 CB ILE A 32 6.615 -1.073 5.963 1.00 0.00 C ATOM 427 CG1 ILE A 32 8.099 -0.698 5.973 1.00 0.00 C ATOM 428 CG2 ILE A 32 6.415 -2.445 5.337 1.00 0.00 C ATOM 429 CD1 ILE A 32 8.720 -0.652 4.595 1.00 0.00 C ATOM 0 H ILE A 32 6.327 1.359 6.697 1.00 0.00 H new ATOM 0 HA ILE A 32 6.103 -0.013 4.154 1.00 0.00 H new ATOM 0 HB ILE A 32 6.261 -1.110 6.993 1.00 0.00 H new ATOM 0 HG12 ILE A 32 8.216 0.276 6.448 1.00 0.00 H new ATOM 0 HG13 ILE A 32 8.643 -1.418 6.584 1.00 0.00 H new ATOM 0 HG21 ILE A 32 6.997 -3.184 5.887 1.00 0.00 H new ATOM 0 HG22 ILE A 32 5.359 -2.713 5.377 1.00 0.00 H new ATOM 0 HG23 ILE A 32 6.745 -2.423 4.298 1.00 0.00 H new ATOM 0 HD11 ILE A 32 9.772 -0.380 4.679 1.00 0.00 H new ATOM 0 HD12 ILE A 32 8.635 -1.632 4.125 1.00 0.00 H new ATOM 0 HD13 ILE A 32 8.201 0.089 3.987 1.00 0.00 H new ATOM 441 N ILE A 33 3.716 -0.681 4.159 1.00 0.00 N ATOM 442 CA ILE A 33 2.303 -1.036 4.116 1.00 0.00 C ATOM 443 C ILE A 33 2.118 -2.523 3.830 1.00 0.00 C ATOM 444 O ILE A 33 2.862 -3.112 3.046 1.00 0.00 O ATOM 445 CB ILE A 33 1.551 -0.222 3.047 1.00 0.00 C ATOM 446 CG1 ILE A 33 1.761 1.276 3.274 1.00 0.00 C ATOM 447 CG2 ILE A 33 0.068 -0.564 3.067 1.00 0.00 C ATOM 448 CD1 ILE A 33 1.643 2.101 2.011 1.00 0.00 C ATOM 0 H ILE A 33 4.184 -0.704 3.253 1.00 0.00 H new ATOM 0 HA ILE A 33 1.889 -0.803 5.097 1.00 0.00 H new ATOM 0 HB ILE A 33 1.950 -0.481 2.066 1.00 0.00 H new ATOM 0 HG12 ILE A 33 1.030 1.631 4.000 1.00 0.00 H new ATOM 0 HG13 ILE A 33 2.747 1.434 3.711 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -0.450 0.019 2.306 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -0.063 -1.626 2.862 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -0.346 -0.330 4.048 1.00 0.00 H new ATOM 0 HD11 ILE A 33 1.803 3.153 2.247 1.00 0.00 H new ATOM 0 HD12 ILE A 33 2.392 1.773 1.291 1.00 0.00 H new ATOM 0 HD13 ILE A 33 0.648 1.973 1.584 1.00 0.00 H new ATOM 460 N ARG A 34 1.121 -3.123 4.471 1.00 0.00 N ATOM 461 CA ARG A 34 0.837 -4.541 4.286 1.00 0.00 C ATOM 462 C ARG A 34 -0.267 -4.744 3.252 1.00 0.00 C ATOM 463 O ARG A 34 -1.452 -4.749 3.589 1.00 0.00 O ATOM 464 CB ARG A 34 0.430 -5.180 5.615 1.00 0.00 C ATOM 465 CG ARG A 34 0.013 -6.636 5.489 1.00 0.00 C ATOM 466 CD ARG A 34 -0.562 -7.166 6.793 1.00 0.00 C ATOM 467 NE ARG A 34 0.484 -7.550 7.737 1.00 0.00 N ATOM 468 CZ ARG A 34 0.307 -7.593 9.053 1.00 0.00 C ATOM 469 NH1 ARG A 34 -0.869 -7.278 9.577 1.00 0.00 N ATOM 470 NH2 ARG A 34 1.308 -7.952 9.846 1.00 0.00 N ATOM 0 H ARG A 34 0.496 -2.649 5.123 1.00 0.00 H new ATOM 0 HA ARG A 34 1.745 -5.023 3.923 1.00 0.00 H new ATOM 0 HB2 ARG A 34 1.264 -5.109 6.313 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -0.394 -4.611 6.045 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -0.728 -6.736 4.696 1.00 0.00 H new ATOM 0 HG3 ARG A 34 0.874 -7.238 5.198 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -1.197 -6.404 7.245 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -1.197 -8.027 6.586 1.00 0.00 H new ATOM 0 HE ARG A 34 1.401 -7.799 7.366 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -1.640 -7.002 8.970 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -1.003 -7.312 10.588 1.00 0.00 H new ATOM 0 HH21 ARG A 34 2.214 -8.195 9.445 1.00 0.00 H new ATOM 0 HH22 ARG A 34 1.172 -7.985 10.856 1.00 0.00 H new ATOM 484 N ILE A 35 0.129 -4.910 1.995 1.00 0.00 N ATOM 485 CA ILE A 35 -0.826 -5.114 0.914 1.00 0.00 C ATOM 486 C ILE A 35 -1.821 -6.217 1.260 1.00 0.00 C ATOM 487 O ILE A 35 -1.452 -7.386 1.382 1.00 0.00 O ATOM 488 CB ILE A 35 -0.117 -5.474 -0.405 1.00 0.00 C ATOM 489 CG1 ILE A 35 0.770 -4.315 -0.865 1.00 0.00 C ATOM 490 CG2 ILE A 35 -1.137 -5.826 -1.477 1.00 0.00 C ATOM 491 CD1 ILE A 35 0.001 -3.046 -1.158 1.00 0.00 C ATOM 0 H ILE A 35 1.105 -4.907 1.700 1.00 0.00 H new ATOM 0 HA ILE A 35 -1.360 -4.173 0.784 1.00 0.00 H new ATOM 0 HB ILE A 35 0.515 -6.345 -0.234 1.00 0.00 H new ATOM 0 HG12 ILE A 35 1.514 -4.110 -0.095 1.00 0.00 H new ATOM 0 HG13 ILE A 35 1.313 -4.617 -1.761 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -0.620 -6.078 -2.403 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -1.730 -6.680 -1.149 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -1.793 -4.973 -1.649 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.693 -2.267 -1.479 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -0.725 -3.235 -1.949 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -0.520 -2.720 -0.258 1.00 0.00 H new ATOM 503 N LEU A 36 -3.085 -5.838 1.415 1.00 0.00 N ATOM 504 CA LEU A 36 -4.135 -6.795 1.746 1.00 0.00 C ATOM 505 C LEU A 36 -4.915 -7.200 0.499 1.00 0.00 C ATOM 506 O LEU A 36 -5.219 -8.376 0.299 1.00 0.00 O ATOM 507 CB LEU A 36 -5.087 -6.200 2.785 1.00 0.00 C ATOM 508 CG LEU A 36 -4.467 -5.844 4.137 1.00 0.00 C ATOM 509 CD1 LEU A 36 -5.491 -5.163 5.031 1.00 0.00 C ATOM 510 CD2 LEU A 36 -3.911 -7.089 4.812 1.00 0.00 C ATOM 0 H LEU A 36 -3.407 -4.875 1.317 1.00 0.00 H new ATOM 0 HA LEU A 36 -3.663 -7.685 2.163 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -5.535 -5.299 2.365 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -5.897 -6.909 2.955 1.00 0.00 H new ATOM 0 HG LEU A 36 -3.645 -5.149 3.967 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -5.032 -4.917 5.988 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -5.842 -4.249 4.552 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -6.334 -5.834 5.195 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -3.474 -6.817 5.773 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -4.715 -7.807 4.970 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -3.145 -7.535 4.178 1.00 0.00 H new ATOM 522 N ASN A 37 -5.233 -6.218 -0.339 1.00 0.00 N ATOM 523 CA ASN A 37 -5.976 -6.473 -1.568 1.00 0.00 C ATOM 524 C ASN A 37 -5.298 -5.806 -2.761 1.00 0.00 C ATOM 525 O ASN A 37 -5.138 -4.585 -2.796 1.00 0.00 O ATOM 526 CB ASN A 37 -7.413 -5.966 -1.434 1.00 0.00 C ATOM 527 CG ASN A 37 -8.135 -6.579 -0.249 1.00 0.00 C ATOM 528 OD1 ASN A 37 -8.041 -5.925 0.903 1.00 0.00 O flip ATOM 529 ND2 ASN A 37 -8.769 -7.627 -0.369 1.00 0.00 N flip ATOM 0 H ASN A 37 -4.988 -5.239 -0.189 1.00 0.00 H new ATOM 0 HA ASN A 37 -5.992 -7.550 -1.737 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -7.404 -4.881 -1.329 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -7.962 -6.193 -2.348 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -8.814 -8.095 -1.274 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -9.250 -8.027 0.437 1.00 0.00 H new ATOM 647 N PHE A 46 -6.491 1.499 -7.210 1.00 0.00 N ATOM 648 CA PHE A 46 -6.001 1.726 -5.855 1.00 0.00 C ATOM 649 C PHE A 46 -5.912 0.413 -5.083 1.00 0.00 C ATOM 650 O PHE A 46 -6.729 -0.488 -5.273 1.00 0.00 O ATOM 651 CB PHE A 46 -6.916 2.704 -5.116 1.00 0.00 C ATOM 652 CG PHE A 46 -6.737 4.132 -5.544 1.00 0.00 C ATOM 653 CD1 PHE A 46 -6.878 4.494 -6.874 1.00 0.00 C ATOM 654 CD2 PHE A 46 -6.428 5.114 -4.616 1.00 0.00 C ATOM 655 CE1 PHE A 46 -6.713 5.807 -7.271 1.00 0.00 C ATOM 656 CE2 PHE A 46 -6.262 6.430 -5.007 1.00 0.00 C ATOM 657 CZ PHE A 46 -6.406 6.777 -6.336 1.00 0.00 C ATOM 0 HA PHE A 46 -5.002 2.156 -5.924 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -7.953 2.412 -5.278 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -6.727 2.628 -4.045 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -7.120 3.741 -7.609 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -6.316 4.848 -3.575 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -6.824 6.075 -8.311 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -6.020 7.185 -4.274 1.00 0.00 H new ATOM 0 HZ PHE A 46 -6.279 7.804 -6.644 1.00 0.00 H new ATOM 667 N TRP A 47 -4.914 0.313 -4.211 1.00 0.00 N ATOM 668 CA TRP A 47 -4.717 -0.890 -3.410 1.00 0.00 C ATOM 669 C TRP A 47 -5.161 -0.663 -1.969 1.00 0.00 C ATOM 670 O TRP A 47 -5.204 0.472 -1.496 1.00 0.00 O ATOM 671 CB TRP A 47 -3.248 -1.315 -3.444 1.00 0.00 C ATOM 672 CG TRP A 47 -2.826 -1.891 -4.761 1.00 0.00 C ATOM 673 CD1 TRP A 47 -3.640 -2.405 -5.730 1.00 0.00 C ATOM 674 CD2 TRP A 47 -1.487 -2.013 -5.254 1.00 0.00 C ATOM 675 NE1 TRP A 47 -2.888 -2.839 -6.795 1.00 0.00 N ATOM 676 CE2 TRP A 47 -1.565 -2.609 -6.528 1.00 0.00 C ATOM 677 CE3 TRP A 47 -0.231 -1.675 -4.744 1.00 0.00 C ATOM 678 CZ2 TRP A 47 -0.434 -2.874 -7.295 1.00 0.00 C ATOM 679 CZ3 TRP A 47 0.891 -1.939 -5.507 1.00 0.00 C ATOM 680 CH2 TRP A 47 0.783 -2.533 -6.771 1.00 0.00 C ATOM 0 H TRP A 47 -4.230 1.050 -4.041 1.00 0.00 H new ATOM 0 HA TRP A 47 -5.328 -1.685 -3.837 1.00 0.00 H new ATOM 0 HB2 TRP A 47 -2.622 -0.452 -3.216 1.00 0.00 H new ATOM 0 HB3 TRP A 47 -3.072 -2.052 -2.660 1.00 0.00 H new ATOM 0 HD1 TRP A 47 -4.717 -2.462 -5.668 1.00 0.00 H new ATOM 0 HE1 TRP A 47 -3.256 -3.264 -7.646 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -0.138 -1.216 -3.771 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -0.514 -3.333 -8.269 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 1.867 -1.683 -5.122 1.00 0.00 H new ATOM 0 HH2 TRP A 47 1.678 -2.726 -7.343 1.00 0.00 H new ATOM 691 N GLU A 48 -5.490 -1.750 -1.278 1.00 0.00 N ATOM 692 CA GLU A 48 -5.931 -1.667 0.110 1.00 0.00 C ATOM 693 C GLU A 48 -4.982 -2.430 1.029 1.00 0.00 C ATOM 694 O GLU A 48 -4.807 -3.640 0.892 1.00 0.00 O ATOM 695 CB GLU A 48 -7.351 -2.221 0.251 1.00 0.00 C ATOM 696 CG GLU A 48 -8.095 -1.687 1.463 1.00 0.00 C ATOM 697 CD GLU A 48 -9.600 -1.711 1.281 1.00 0.00 C ATOM 698 OE1 GLU A 48 -10.118 -2.724 0.766 1.00 0.00 O ATOM 699 OE2 GLU A 48 -10.260 -0.718 1.654 1.00 0.00 O ATOM 0 H GLU A 48 -5.460 -2.697 -1.656 1.00 0.00 H new ATOM 0 HA GLU A 48 -5.927 -0.617 0.404 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -7.917 -1.979 -0.648 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -7.303 -3.308 0.314 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -7.829 -2.280 2.338 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -7.773 -0.665 1.661 1.00 0.00 H new ATOM 706 N GLY A 49 -4.371 -1.713 1.967 1.00 0.00 N ATOM 707 CA GLY A 49 -3.447 -2.338 2.895 1.00 0.00 C ATOM 708 C GLY A 49 -3.510 -1.724 4.279 1.00 0.00 C ATOM 709 O GLY A 49 -3.958 -0.589 4.441 1.00 0.00 O ATOM 0 H GLY A 49 -4.500 -0.710 2.101 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -3.670 -3.403 2.963 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -2.432 -2.249 2.507 1.00 0.00 H new ATOM 713 N GLU A 50 -3.063 -2.476 5.280 1.00 0.00 N ATOM 714 CA GLU A 50 -3.074 -1.998 6.657 1.00 0.00 C ATOM 715 C GLU A 50 -1.745 -1.339 7.015 1.00 0.00 C ATOM 716 O GLU A 50 -0.676 -1.869 6.713 1.00 0.00 O ATOM 717 CB GLU A 50 -3.358 -3.154 7.619 1.00 0.00 C ATOM 718 CG GLU A 50 -3.969 -2.712 8.938 1.00 0.00 C ATOM 719 CD GLU A 50 -3.799 -3.745 10.035 1.00 0.00 C ATOM 720 OE1 GLU A 50 -2.671 -3.877 10.555 1.00 0.00 O ATOM 721 OE2 GLU A 50 -4.792 -4.422 10.373 1.00 0.00 O ATOM 0 H GLU A 50 -2.689 -3.418 5.163 1.00 0.00 H new ATOM 0 HA GLU A 50 -3.865 -1.254 6.750 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -4.032 -3.861 7.135 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -2.428 -3.686 7.819 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -3.508 -1.775 9.252 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -5.031 -2.512 8.793 1.00 0.00 H new ATOM 793 N ILE A 55 -7.113 0.477 7.766 1.00 0.00 N ATOM 794 CA ILE A 55 -7.058 0.046 6.375 1.00 0.00 C ATOM 795 C ILE A 55 -7.591 1.128 5.442 1.00 0.00 C ATOM 796 O ILE A 55 -8.751 1.527 5.536 1.00 0.00 O ATOM 797 CB ILE A 55 -7.863 -1.248 6.154 1.00 0.00 C ATOM 798 CG1 ILE A 55 -7.342 -2.361 7.066 1.00 0.00 C ATOM 799 CG2 ILE A 55 -7.792 -1.674 4.696 1.00 0.00 C ATOM 800 CD1 ILE A 55 -8.399 -3.374 7.449 1.00 0.00 C ATOM 0 HA ILE A 55 -6.010 -0.144 6.146 1.00 0.00 H new ATOM 0 HB ILE A 55 -8.906 -1.056 6.405 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -6.522 -2.876 6.565 1.00 0.00 H new ATOM 0 HG13 ILE A 55 -6.933 -1.915 7.972 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -8.366 -2.590 4.556 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -8.206 -0.887 4.066 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -6.753 -1.851 4.419 1.00 0.00 H new ATOM 0 HD11 ILE A 55 -7.958 -4.133 8.096 1.00 0.00 H new ATOM 0 HD12 ILE A 55 -9.209 -2.872 7.978 1.00 0.00 H new ATOM 0 HD13 ILE A 55 -8.792 -3.848 6.549 1.00 0.00 H new ATOM 812 N GLY A 56 -6.735 1.599 4.539 1.00 0.00 N ATOM 813 CA GLY A 56 -7.139 2.629 3.601 1.00 0.00 C ATOM 814 C GLY A 56 -6.808 2.269 2.166 1.00 0.00 C ATOM 815 O GLY A 56 -6.334 1.167 1.889 1.00 0.00 O ATOM 0 H GLY A 56 -5.769 1.285 4.441 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -8.212 2.798 3.692 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -6.646 3.566 3.860 1.00 0.00 H new ATOM 819 N VAL A 57 -7.060 3.199 1.251 1.00 0.00 N ATOM 820 CA VAL A 57 -6.787 2.973 -0.164 1.00 0.00 C ATOM 821 C VAL A 57 -5.802 4.004 -0.704 1.00 0.00 C ATOM 822 O VAL A 57 -5.967 5.206 -0.494 1.00 0.00 O ATOM 823 CB VAL A 57 -8.079 3.026 -1.001 1.00 0.00 C ATOM 824 CG1 VAL A 57 -9.042 1.932 -0.566 1.00 0.00 C ATOM 825 CG2 VAL A 57 -8.730 4.397 -0.889 1.00 0.00 C ATOM 0 H VAL A 57 -7.453 4.116 1.464 1.00 0.00 H new ATOM 0 HA VAL A 57 -6.350 1.978 -0.247 1.00 0.00 H new ATOM 0 HB VAL A 57 -7.822 2.856 -2.046 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -9.949 1.985 -1.168 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -8.572 0.958 -0.703 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -9.296 2.068 0.485 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -9.641 4.417 -1.486 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -8.975 4.599 0.154 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -8.040 5.158 -1.254 1.00 0.00 H new ATOM 835 N PHE A 58 -4.777 3.525 -1.401 1.00 0.00 N ATOM 836 CA PHE A 58 -3.764 4.405 -1.972 1.00 0.00 C ATOM 837 C PHE A 58 -3.727 4.278 -3.492 1.00 0.00 C ATOM 838 O PHE A 58 -4.193 3.296 -4.070 1.00 0.00 O ATOM 839 CB PHE A 58 -2.387 4.080 -1.388 1.00 0.00 C ATOM 840 CG PHE A 58 -2.203 2.625 -1.064 1.00 0.00 C ATOM 841 CD1 PHE A 58 -2.861 2.053 0.013 1.00 0.00 C ATOM 842 CD2 PHE A 58 -1.371 1.829 -1.835 1.00 0.00 C ATOM 843 CE1 PHE A 58 -2.693 0.714 0.314 1.00 0.00 C ATOM 844 CE2 PHE A 58 -1.199 0.490 -1.539 1.00 0.00 C ATOM 845 CZ PHE A 58 -1.861 -0.068 -0.464 1.00 0.00 C ATOM 0 H PHE A 58 -4.626 2.533 -1.584 1.00 0.00 H new ATOM 0 HA PHE A 58 -4.026 5.432 -1.717 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -1.618 4.386 -2.098 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -2.237 4.668 -0.482 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -3.512 2.660 0.624 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -0.851 2.260 -2.677 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -3.211 0.280 1.156 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -0.547 -0.119 -2.148 1.00 0.00 H new ATOM 0 HZ PHE A 58 -1.729 -1.114 -0.231 1.00 0.00 H new ATOM 855 N PRO A 59 -3.158 5.295 -4.157 1.00 0.00 N ATOM 856 CA PRO A 59 -3.046 5.321 -5.619 1.00 0.00 C ATOM 857 C PRO A 59 -2.049 4.293 -6.142 1.00 0.00 C ATOM 858 O PRO A 59 -1.822 4.192 -7.348 1.00 0.00 O ATOM 859 CB PRO A 59 -2.555 6.740 -5.912 1.00 0.00 C ATOM 860 CG PRO A 59 -1.851 7.162 -4.668 1.00 0.00 C ATOM 861 CD PRO A 59 -2.581 6.497 -3.534 1.00 0.00 C ATOM 0 HA PRO A 59 -3.990 5.074 -6.105 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -1.885 6.757 -6.771 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -3.386 7.407 -6.142 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -0.804 6.859 -4.690 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -1.866 8.246 -4.560 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -1.906 6.241 -2.717 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -3.353 7.144 -3.119 1.00 0.00 H new ATOM 869 N SER A 60 -1.457 3.531 -5.228 1.00 0.00 N ATOM 870 CA SER A 60 -0.481 2.512 -5.598 1.00 0.00 C ATOM 871 C SER A 60 0.617 3.106 -6.475 1.00 0.00 C ATOM 872 O SER A 60 1.116 2.453 -7.392 1.00 0.00 O ATOM 873 CB SER A 60 -1.169 1.360 -6.332 1.00 0.00 C ATOM 874 OG SER A 60 -1.616 1.766 -7.614 1.00 0.00 O ATOM 0 H SER A 60 -1.636 3.600 -4.226 1.00 0.00 H new ATOM 0 HA SER A 60 -0.026 2.130 -4.684 1.00 0.00 H new ATOM 0 HB2 SER A 60 -0.477 0.524 -6.433 1.00 0.00 H new ATOM 0 HB3 SER A 60 -2.015 1.004 -5.744 1.00 0.00 H new ATOM 0 HG SER A 60 -1.421 2.718 -7.742 1.00 0.00 H new ATOM 880 N VAL A 61 0.990 4.348 -6.186 1.00 0.00 N ATOM 881 CA VAL A 61 2.030 5.031 -6.946 1.00 0.00 C ATOM 882 C VAL A 61 3.078 5.639 -6.021 1.00 0.00 C ATOM 883 O VAL A 61 4.255 5.730 -6.373 1.00 0.00 O ATOM 884 CB VAL A 61 1.439 6.142 -7.834 1.00 0.00 C ATOM 885 CG1 VAL A 61 0.291 5.601 -8.673 1.00 0.00 C ATOM 886 CG2 VAL A 61 0.980 7.316 -6.983 1.00 0.00 C ATOM 0 H VAL A 61 0.587 4.902 -5.430 1.00 0.00 H new ATOM 0 HA VAL A 61 2.501 4.281 -7.581 1.00 0.00 H new ATOM 0 HB VAL A 61 2.217 6.495 -8.510 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -0.114 6.400 -9.294 1.00 0.00 H new ATOM 0 HG12 VAL A 61 0.655 4.795 -9.310 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -0.491 5.220 -8.017 1.00 0.00 H new ATOM 0 HG21 VAL A 61 0.565 8.092 -7.627 1.00 0.00 H new ATOM 0 HG22 VAL A 61 0.217 6.980 -6.281 1.00 0.00 H new ATOM 0 HG23 VAL A 61 1.829 7.719 -6.430 1.00 0.00 H new ATOM 896 N LEU A 62 2.644 6.053 -4.836 1.00 0.00 N ATOM 897 CA LEU A 62 3.545 6.653 -3.858 1.00 0.00 C ATOM 898 C LEU A 62 4.199 5.581 -2.992 1.00 0.00 C ATOM 899 O LEU A 62 4.634 5.853 -1.873 1.00 0.00 O ATOM 900 CB LEU A 62 2.784 7.644 -2.975 1.00 0.00 C ATOM 901 CG LEU A 62 2.077 8.787 -3.704 1.00 0.00 C ATOM 902 CD1 LEU A 62 1.284 9.636 -2.722 1.00 0.00 C ATOM 903 CD2 LEU A 62 3.084 9.641 -4.459 1.00 0.00 C ATOM 0 H LEU A 62 1.674 5.984 -4.529 1.00 0.00 H new ATOM 0 HA LEU A 62 4.328 7.185 -4.399 1.00 0.00 H new ATOM 0 HB2 LEU A 62 2.041 7.091 -2.400 1.00 0.00 H new ATOM 0 HB3 LEU A 62 3.485 8.074 -2.259 1.00 0.00 H new ATOM 0 HG LEU A 62 1.382 8.358 -4.426 1.00 0.00 H new ATOM 0 HD11 LEU A 62 0.788 10.445 -3.258 1.00 0.00 H new ATOM 0 HD12 LEU A 62 0.536 9.017 -2.227 1.00 0.00 H new ATOM 0 HD13 LEU A 62 1.959 10.056 -1.976 1.00 0.00 H new ATOM 0 HD21 LEU A 62 2.563 10.450 -4.972 1.00 0.00 H new ATOM 0 HD22 LEU A 62 3.804 10.061 -3.757 1.00 0.00 H new ATOM 0 HD23 LEU A 62 3.607 9.025 -5.190 1.00 0.00 H new ATOM 915 N VAL A 63 4.269 4.363 -3.519 1.00 0.00 N ATOM 916 CA VAL A 63 4.874 3.251 -2.796 1.00 0.00 C ATOM 917 C VAL A 63 5.798 2.444 -3.702 1.00 0.00 C ATOM 918 O VAL A 63 5.727 2.547 -4.926 1.00 0.00 O ATOM 919 CB VAL A 63 3.802 2.313 -2.209 1.00 0.00 C ATOM 920 CG1 VAL A 63 2.903 3.069 -1.242 1.00 0.00 C ATOM 921 CG2 VAL A 63 2.985 1.676 -3.322 1.00 0.00 C ATOM 0 H VAL A 63 3.914 4.121 -4.444 1.00 0.00 H new ATOM 0 HA VAL A 63 5.455 3.682 -1.981 1.00 0.00 H new ATOM 0 HB VAL A 63 4.303 1.518 -1.656 1.00 0.00 H new ATOM 0 HG11 VAL A 63 2.152 2.391 -0.837 1.00 0.00 H new ATOM 0 HG12 VAL A 63 3.504 3.473 -0.427 1.00 0.00 H new ATOM 0 HG13 VAL A 63 2.408 3.886 -1.768 1.00 0.00 H new ATOM 0 HG21 VAL A 63 2.233 1.017 -2.889 1.00 0.00 H new ATOM 0 HG22 VAL A 63 2.493 2.455 -3.904 1.00 0.00 H new ATOM 0 HG23 VAL A 63 3.643 1.099 -3.972 1.00 0.00 H new ATOM 931 N GLU A 64 6.664 1.641 -3.091 1.00 0.00 N ATOM 932 CA GLU A 64 7.602 0.817 -3.843 1.00 0.00 C ATOM 933 C GLU A 64 7.629 -0.609 -3.301 1.00 0.00 C ATOM 934 O GLU A 64 7.719 -0.823 -2.093 1.00 0.00 O ATOM 935 CB GLU A 64 9.006 1.423 -3.786 1.00 0.00 C ATOM 936 CG GLU A 64 10.096 0.479 -4.268 1.00 0.00 C ATOM 937 CD GLU A 64 9.899 0.048 -5.708 1.00 0.00 C ATOM 938 OE1 GLU A 64 8.817 -0.489 -6.025 1.00 0.00 O ATOM 939 OE2 GLU A 64 10.828 0.247 -6.519 1.00 0.00 O ATOM 0 H GLU A 64 6.735 1.544 -2.078 1.00 0.00 H new ATOM 0 HA GLU A 64 7.269 0.786 -4.880 1.00 0.00 H new ATOM 0 HB2 GLU A 64 9.027 2.328 -4.392 1.00 0.00 H new ATOM 0 HB3 GLU A 64 9.223 1.721 -2.760 1.00 0.00 H new ATOM 0 HG2 GLU A 64 11.065 0.968 -4.168 1.00 0.00 H new ATOM 0 HG3 GLU A 64 10.117 -0.403 -3.628 1.00 0.00 H new ATOM 946 N GLU A 65 7.550 -1.581 -4.205 1.00 0.00 N ATOM 947 CA GLU A 65 7.564 -2.986 -3.818 1.00 0.00 C ATOM 948 C GLU A 65 8.897 -3.361 -3.176 1.00 0.00 C ATOM 949 O GLU A 65 9.959 -3.172 -3.770 1.00 0.00 O ATOM 950 CB GLU A 65 7.303 -3.877 -5.035 1.00 0.00 C ATOM 951 CG GLU A 65 6.663 -5.210 -4.687 1.00 0.00 C ATOM 952 CD GLU A 65 6.553 -6.134 -5.885 1.00 0.00 C ATOM 953 OE1 GLU A 65 7.583 -6.365 -6.552 1.00 0.00 O ATOM 954 OE2 GLU A 65 5.437 -6.625 -6.155 1.00 0.00 O ATOM 0 H GLU A 65 7.476 -1.421 -5.210 1.00 0.00 H new ATOM 0 HA GLU A 65 6.771 -3.142 -3.086 1.00 0.00 H new ATOM 0 HB2 GLU A 65 6.657 -3.344 -5.733 1.00 0.00 H new ATOM 0 HB3 GLU A 65 8.246 -4.060 -5.550 1.00 0.00 H new ATOM 0 HG2 GLU A 65 7.249 -5.698 -3.909 1.00 0.00 H new ATOM 0 HG3 GLU A 65 5.669 -5.035 -4.275 1.00 0.00 H new ATOM 961 N LEU A 66 8.833 -3.893 -1.961 1.00 0.00 N ATOM 962 CA LEU A 66 10.034 -4.294 -1.237 1.00 0.00 C ATOM 963 C LEU A 66 10.429 -5.725 -1.587 1.00 0.00 C ATOM 964 O LEU A 66 9.584 -6.620 -1.627 1.00 0.00 O ATOM 965 CB LEU A 66 9.811 -4.169 0.271 1.00 0.00 C ATOM 966 CG LEU A 66 9.296 -2.816 0.763 1.00 0.00 C ATOM 967 CD1 LEU A 66 8.460 -2.988 2.022 1.00 0.00 C ATOM 968 CD2 LEU A 66 10.457 -1.865 1.018 1.00 0.00 C ATOM 0 H LEU A 66 7.962 -4.057 -1.456 1.00 0.00 H new ATOM 0 HA LEU A 66 10.845 -3.630 -1.534 1.00 0.00 H new ATOM 0 HB2 LEU A 66 9.103 -4.938 0.578 1.00 0.00 H new ATOM 0 HB3 LEU A 66 10.753 -4.382 0.776 1.00 0.00 H new ATOM 0 HG LEU A 66 8.663 -2.386 -0.013 1.00 0.00 H new ATOM 0 HD11 LEU A 66 8.102 -2.014 2.357 1.00 0.00 H new ATOM 0 HD12 LEU A 66 7.608 -3.633 1.808 1.00 0.00 H new ATOM 0 HD13 LEU A 66 9.070 -3.440 2.805 1.00 0.00 H new ATOM 0 HD21 LEU A 66 10.072 -0.907 1.368 1.00 0.00 H new ATOM 0 HD22 LEU A 66 11.116 -2.290 1.775 1.00 0.00 H new ATOM 0 HD23 LEU A 66 11.015 -1.716 0.094 1.00 0.00 H new