USER MOD reduce.3.24.130724 H: found=0, std=0, add=325, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 326 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 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -5.95! C(o=-5.9!,f=-14!) USER MOD Single : A 17 SER OG : rot -54:sc= 0.772 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.125 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ -162:sc=-0.00172 (180deg=-0.353) USER MOD Single : A 44 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0329) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 SER OG : rot 180:sc= -0.455 USER MOD Single : A 48 LYS NZ :NH3+ 152:sc= -0.0325 (180deg=-0.296) USER MOD Single : A 50 SER OG : rot 180:sc= -0.83 USER MOD ----------------------------------------------------------------- ATOM 105 N ALA A 9 -8.598 -3.165 4.537 1.00 0.00 N ATOM 106 CA ALA A 9 -9.924 -3.358 3.886 1.00 0.00 C ATOM 107 C ALA A 9 -10.367 -2.049 3.228 1.00 0.00 C ATOM 108 O ALA A 9 -10.467 -1.950 2.018 1.00 0.00 O ATOM 109 CB ALA A 9 -10.954 -3.771 4.940 1.00 0.00 C ATOM 0 HA ALA A 9 -9.845 -4.137 3.128 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -11.925 -3.912 4.464 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -10.641 -4.704 5.409 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -11.032 -2.992 5.698 1.00 0.00 H new ATOM 115 N ALA A 10 -10.637 -1.044 4.013 1.00 0.00 N ATOM 116 CA ALA A 10 -11.077 0.252 3.433 1.00 0.00 C ATOM 117 C ALA A 10 -10.008 0.773 2.475 1.00 0.00 C ATOM 118 O ALA A 10 -10.307 1.403 1.490 1.00 0.00 O ATOM 119 CB ALA A 10 -11.295 1.272 4.550 1.00 0.00 C ATOM 0 H ALA A 10 -10.572 -1.065 5.031 1.00 0.00 H new ATOM 0 HA ALA A 10 -12.012 0.102 2.892 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -11.617 2.220 4.119 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -12.061 0.905 5.234 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -10.363 1.420 5.095 1.00 0.00 H new ATOM 125 N PHE A 11 -8.762 0.517 2.750 1.00 0.00 N ATOM 126 CA PHE A 11 -7.699 1.011 1.835 1.00 0.00 C ATOM 127 C PHE A 11 -8.108 0.716 0.398 1.00 0.00 C ATOM 128 O PHE A 11 -8.161 1.595 -0.432 1.00 0.00 O ATOM 129 CB PHE A 11 -6.375 0.318 2.151 1.00 0.00 C ATOM 130 CG PHE A 11 -5.407 1.333 2.710 1.00 0.00 C ATOM 131 CD1 PHE A 11 -5.264 2.579 2.086 1.00 0.00 C ATOM 132 CD2 PHE A 11 -4.657 1.034 3.852 1.00 0.00 C ATOM 133 CE1 PHE A 11 -4.371 3.524 2.605 1.00 0.00 C ATOM 134 CE2 PHE A 11 -3.764 1.979 4.372 1.00 0.00 C ATOM 135 CZ PHE A 11 -3.621 3.225 3.749 1.00 0.00 C ATOM 0 H PHE A 11 -8.435 -0.008 3.561 1.00 0.00 H new ATOM 0 HA PHE A 11 -7.571 2.085 1.968 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -6.534 -0.486 2.870 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -5.964 -0.137 1.250 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -5.843 2.811 1.204 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -4.767 0.073 4.333 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -4.261 4.484 2.123 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -3.185 1.747 5.254 1.00 0.00 H new ATOM 0 HZ PHE A 11 -2.933 3.954 4.150 1.00 0.00 H new ATOM 145 N ASP A 12 -8.413 -0.514 0.102 1.00 0.00 N ATOM 146 CA ASP A 12 -8.831 -0.865 -1.284 1.00 0.00 C ATOM 147 C ASP A 12 -10.189 -0.221 -1.589 1.00 0.00 C ATOM 148 O ASP A 12 -10.473 0.149 -2.712 1.00 0.00 O ATOM 149 CB ASP A 12 -8.950 -2.386 -1.409 1.00 0.00 C ATOM 150 CG ASP A 12 -8.659 -2.806 -2.851 1.00 0.00 C ATOM 151 OD1 ASP A 12 -7.793 -2.202 -3.460 1.00 0.00 O ATOM 152 OD2 ASP A 12 -9.310 -3.726 -3.322 1.00 0.00 O ATOM 0 H ASP A 12 -8.391 -1.293 0.760 1.00 0.00 H new ATOM 0 HA ASP A 12 -8.088 -0.497 -1.991 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -8.250 -2.873 -0.729 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -9.951 -2.708 -1.121 1.00 0.00 H new ATOM 157 N SER A 13 -11.033 -0.087 -0.598 1.00 0.00 N ATOM 158 CA SER A 13 -12.375 0.528 -0.836 1.00 0.00 C ATOM 159 C SER A 13 -12.227 2.041 -1.041 1.00 0.00 C ATOM 160 O SER A 13 -12.304 2.536 -2.149 1.00 0.00 O ATOM 161 CB SER A 13 -13.277 0.265 0.369 1.00 0.00 C ATOM 162 OG SER A 13 -13.449 -1.138 0.534 1.00 0.00 O ATOM 0 H SER A 13 -10.852 -0.376 0.363 1.00 0.00 H new ATOM 0 HA SER A 13 -12.818 0.086 -1.729 1.00 0.00 H new ATOM 0 HB2 SER A 13 -12.837 0.697 1.268 1.00 0.00 H new ATOM 0 HB3 SER A 13 -14.244 0.747 0.225 1.00 0.00 H new ATOM 0 HG SER A 13 -14.026 -1.308 1.308 1.00 0.00 H new ATOM 168 N LEU A 14 -12.028 2.777 0.024 1.00 0.00 N ATOM 169 CA LEU A 14 -11.885 4.259 -0.092 1.00 0.00 C ATOM 170 C LEU A 14 -11.077 4.620 -1.343 1.00 0.00 C ATOM 171 O LEU A 14 -11.351 5.603 -1.999 1.00 0.00 O ATOM 172 CB LEU A 14 -11.160 4.794 1.144 1.00 0.00 C ATOM 173 CG LEU A 14 -9.714 4.301 1.140 1.00 0.00 C ATOM 174 CD1 LEU A 14 -8.858 5.233 0.279 1.00 0.00 C ATOM 175 CD2 LEU A 14 -9.177 4.296 2.572 1.00 0.00 C ATOM 0 H LEU A 14 -11.958 2.412 0.974 1.00 0.00 H new ATOM 0 HA LEU A 14 -12.877 4.705 -0.168 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -11.184 5.884 1.149 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -11.667 4.460 2.049 1.00 0.00 H new ATOM 0 HG LEU A 14 -9.675 3.292 0.731 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -7.826 4.881 0.277 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -9.241 5.240 -0.741 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -8.896 6.243 0.688 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -8.145 3.945 2.572 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -9.216 5.306 2.979 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -9.786 3.633 3.187 1.00 0.00 H new ATOM 187 N GLN A 15 -10.083 3.841 -1.684 1.00 0.00 N ATOM 188 CA GLN A 15 -9.281 4.175 -2.899 1.00 0.00 C ATOM 189 C GLN A 15 -10.133 3.963 -4.149 1.00 0.00 C ATOM 190 O GLN A 15 -10.406 4.886 -4.882 1.00 0.00 O ATOM 191 CB GLN A 15 -8.036 3.286 -2.978 1.00 0.00 C ATOM 192 CG GLN A 15 -6.788 4.124 -2.669 1.00 0.00 C ATOM 193 CD GLN A 15 -6.097 4.514 -3.980 1.00 0.00 C ATOM 194 OE1 GLN A 15 -6.520 4.113 -5.046 1.00 0.00 O ATOM 195 NE2 GLN A 15 -5.043 5.286 -3.945 1.00 0.00 N ATOM 0 H GLN A 15 -9.795 3.001 -1.183 1.00 0.00 H new ATOM 0 HA GLN A 15 -8.969 5.218 -2.837 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -8.119 2.462 -2.269 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -7.954 2.844 -3.971 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -7.066 5.019 -2.112 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -6.103 3.557 -2.039 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -4.687 5.623 -3.050 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -4.576 5.551 -4.812 1.00 0.00 H new ATOM 204 N ALA A 16 -10.551 2.748 -4.397 1.00 0.00 N ATOM 205 CA ALA A 16 -11.381 2.459 -5.613 1.00 0.00 C ATOM 206 C ALA A 16 -12.501 3.479 -5.781 1.00 0.00 C ATOM 207 O ALA A 16 -13.060 3.629 -6.850 1.00 0.00 O ATOM 208 CB ALA A 16 -11.979 1.057 -5.500 1.00 0.00 C ATOM 0 H ALA A 16 -10.354 1.938 -3.809 1.00 0.00 H new ATOM 0 HA ALA A 16 -10.734 2.522 -6.488 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -12.582 0.846 -6.383 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -11.176 0.324 -5.426 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -12.606 1.000 -4.610 1.00 0.00 H new ATOM 214 N SER A 17 -12.830 4.166 -4.757 1.00 0.00 N ATOM 215 CA SER A 17 -13.920 5.189 -4.851 1.00 0.00 C ATOM 216 C SER A 17 -13.364 6.500 -5.451 1.00 0.00 C ATOM 217 O SER A 17 -13.674 7.580 -4.990 1.00 0.00 O ATOM 218 CB SER A 17 -14.482 5.464 -3.456 1.00 0.00 C ATOM 219 OG SER A 17 -13.526 6.194 -2.699 1.00 0.00 O ATOM 0 H SER A 17 -12.398 4.078 -3.837 1.00 0.00 H new ATOM 0 HA SER A 17 -14.712 4.809 -5.497 1.00 0.00 H new ATOM 0 HB2 SER A 17 -15.411 6.029 -3.531 1.00 0.00 H new ATOM 0 HB3 SER A 17 -14.719 4.525 -2.955 1.00 0.00 H new ATOM 0 HG SER A 17 -12.670 5.716 -2.705 1.00 0.00 H new ATOM 225 N ALA A 18 -12.543 6.410 -6.471 1.00 0.00 N ATOM 226 CA ALA A 18 -11.968 7.644 -7.090 1.00 0.00 C ATOM 227 C ALA A 18 -11.535 8.603 -5.989 1.00 0.00 C ATOM 228 O ALA A 18 -12.019 9.713 -5.890 1.00 0.00 O ATOM 229 CB ALA A 18 -13.016 8.321 -7.970 1.00 0.00 C ATOM 0 H ALA A 18 -12.247 5.534 -6.901 1.00 0.00 H new ATOM 0 HA ALA A 18 -11.108 7.373 -7.703 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -12.590 9.219 -8.418 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -13.327 7.635 -8.758 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -13.880 8.593 -7.363 1.00 0.00 H new ATOM 235 N THR A 19 -10.637 8.177 -5.152 1.00 0.00 N ATOM 236 CA THR A 19 -10.179 9.059 -4.039 1.00 0.00 C ATOM 237 C THR A 19 -8.778 9.624 -4.337 1.00 0.00 C ATOM 238 O THR A 19 -8.497 10.774 -4.066 1.00 0.00 O ATOM 239 CB THR A 19 -10.147 8.245 -2.730 1.00 0.00 C ATOM 240 OG1 THR A 19 -10.287 9.126 -1.624 1.00 0.00 O ATOM 241 CG2 THR A 19 -8.818 7.485 -2.614 1.00 0.00 C ATOM 0 H THR A 19 -10.198 7.257 -5.187 1.00 0.00 H new ATOM 0 HA THR A 19 -10.872 9.894 -3.939 1.00 0.00 H new ATOM 0 HB THR A 19 -10.967 7.527 -2.735 1.00 0.00 H new ATOM 0 HG1 THR A 19 -10.269 8.610 -0.791 1.00 0.00 H new ATOM 0 HG21 THR A 19 -8.806 6.913 -1.686 1.00 0.00 H new ATOM 0 HG22 THR A 19 -8.712 6.806 -3.460 1.00 0.00 H new ATOM 0 HG23 THR A 19 -7.991 8.196 -2.613 1.00 0.00 H new ATOM 249 N GLU A 20 -7.892 8.824 -4.874 1.00 0.00 N ATOM 250 CA GLU A 20 -6.517 9.337 -5.153 1.00 0.00 C ATOM 251 C GLU A 20 -6.115 9.055 -6.592 1.00 0.00 C ATOM 252 O GLU A 20 -5.189 8.321 -6.844 1.00 0.00 O ATOM 253 CB GLU A 20 -5.524 8.658 -4.240 1.00 0.00 C ATOM 254 CG GLU A 20 -5.868 8.963 -2.782 1.00 0.00 C ATOM 255 CD GLU A 20 -4.688 9.670 -2.114 1.00 0.00 C ATOM 256 OE1 GLU A 20 -3.810 8.980 -1.623 1.00 0.00 O ATOM 257 OE2 GLU A 20 -4.682 10.890 -2.104 1.00 0.00 O ATOM 0 H GLU A 20 -8.058 7.850 -5.128 1.00 0.00 H new ATOM 0 HA GLU A 20 -6.519 10.414 -4.982 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -5.538 7.581 -4.409 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -4.515 9.003 -4.465 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -6.757 9.591 -2.731 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -6.099 8.039 -2.251 1.00 0.00 H new ATOM 264 N TYR A 21 -6.811 9.639 -7.520 1.00 0.00 N ATOM 265 CA TYR A 21 -6.508 9.464 -9.000 1.00 0.00 C ATOM 266 C TYR A 21 -6.451 7.984 -9.424 1.00 0.00 C ATOM 267 O TYR A 21 -6.262 7.691 -10.586 1.00 0.00 O ATOM 268 CB TYR A 21 -5.154 10.136 -9.343 1.00 0.00 C ATOM 269 CG TYR A 21 -4.014 9.309 -8.786 1.00 0.00 C ATOM 270 CD1 TYR A 21 -3.696 8.066 -9.355 1.00 0.00 C ATOM 271 CD2 TYR A 21 -3.295 9.772 -7.679 1.00 0.00 C ATOM 272 CE1 TYR A 21 -2.667 7.294 -8.823 1.00 0.00 C ATOM 273 CE2 TYR A 21 -2.264 8.995 -7.145 1.00 0.00 C ATOM 274 CZ TYR A 21 -1.950 7.756 -7.714 1.00 0.00 C ATOM 275 OH TYR A 21 -0.932 6.991 -7.185 1.00 0.00 O ATOM 0 H TYR A 21 -7.604 10.252 -7.328 1.00 0.00 H new ATOM 0 HA TYR A 21 -7.324 9.937 -9.547 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -5.050 10.234 -10.424 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -5.122 11.143 -8.927 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -4.252 7.707 -10.209 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -3.536 10.728 -7.238 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -2.422 6.340 -9.266 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -1.708 9.352 -6.291 1.00 0.00 H new ATOM 0 HH TYR A 21 -0.536 7.457 -6.419 1.00 0.00 H new ATOM 285 N ILE A 22 -6.614 7.049 -8.531 1.00 0.00 N ATOM 286 CA ILE A 22 -6.553 5.630 -8.962 1.00 0.00 C ATOM 287 C ILE A 22 -7.766 4.902 -8.455 1.00 0.00 C ATOM 288 O ILE A 22 -7.934 3.732 -8.690 1.00 0.00 O ATOM 289 CB ILE A 22 -5.252 4.969 -8.455 1.00 0.00 C ATOM 290 CG1 ILE A 22 -5.402 3.455 -8.321 1.00 0.00 C ATOM 291 CG2 ILE A 22 -4.910 5.511 -7.121 1.00 0.00 C ATOM 292 CD1 ILE A 22 -4.019 2.814 -8.451 1.00 0.00 C ATOM 0 H ILE A 22 -6.784 7.204 -7.537 1.00 0.00 H new ATOM 0 HA ILE A 22 -6.546 5.580 -10.051 1.00 0.00 H new ATOM 0 HB ILE A 22 -4.471 5.186 -9.183 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -5.847 3.203 -7.358 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -6.071 3.071 -9.092 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -3.992 5.045 -6.763 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -4.765 6.589 -7.192 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -5.720 5.299 -6.423 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -4.109 1.732 -8.357 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -3.594 3.060 -9.424 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -3.367 3.193 -7.664 1.00 0.00 H new ATOM 304 N GLY A 23 -8.654 5.585 -7.808 1.00 0.00 N ATOM 305 CA GLY A 23 -9.872 4.903 -7.368 1.00 0.00 C ATOM 306 C GLY A 23 -10.506 4.290 -8.613 1.00 0.00 C ATOM 307 O GLY A 23 -11.298 3.370 -8.542 1.00 0.00 O ATOM 0 H GLY A 23 -8.585 6.574 -7.570 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -9.640 4.133 -6.633 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -10.557 5.604 -6.890 1.00 0.00 H new ATOM 311 N TYR A 24 -10.127 4.803 -9.772 1.00 0.00 N ATOM 312 CA TYR A 24 -10.645 4.286 -11.051 1.00 0.00 C ATOM 313 C TYR A 24 -10.793 2.739 -10.960 1.00 0.00 C ATOM 314 O TYR A 24 -11.664 2.186 -11.599 1.00 0.00 O ATOM 315 CB TYR A 24 -9.704 4.874 -12.219 1.00 0.00 C ATOM 316 CG TYR A 24 -8.828 3.865 -12.914 1.00 0.00 C ATOM 317 CD1 TYR A 24 -9.306 2.627 -13.242 1.00 0.00 C ATOM 318 CD2 TYR A 24 -7.497 4.210 -13.227 1.00 0.00 C ATOM 319 CE1 TYR A 24 -8.511 1.719 -13.856 1.00 0.00 C ATOM 320 CE2 TYR A 24 -6.674 3.288 -13.855 1.00 0.00 C ATOM 321 CZ TYR A 24 -7.181 2.029 -14.174 1.00 0.00 C ATOM 322 OH TYR A 24 -6.382 1.097 -14.801 1.00 0.00 O ATOM 0 H TYR A 24 -9.466 5.574 -9.865 1.00 0.00 H new ATOM 0 HA TYR A 24 -11.654 4.620 -11.293 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -10.337 5.355 -12.965 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -9.068 5.650 -11.793 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -10.329 2.370 -13.009 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -7.119 5.191 -12.978 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -8.906 0.745 -14.104 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -5.652 3.542 -14.094 1.00 0.00 H new ATOM 0 HH TYR A 24 -5.491 1.477 -14.948 1.00 0.00 H new ATOM 332 N ALA A 25 -9.996 2.051 -10.115 1.00 0.00 N ATOM 333 CA ALA A 25 -10.144 0.516 -9.939 1.00 0.00 C ATOM 334 C ALA A 25 -8.793 -0.193 -10.140 1.00 0.00 C ATOM 335 O ALA A 25 -8.665 -1.084 -10.955 1.00 0.00 O ATOM 336 CB ALA A 25 -11.147 -0.065 -10.943 1.00 0.00 C ATOM 0 H ALA A 25 -9.261 2.475 -9.548 1.00 0.00 H new ATOM 0 HA ALA A 25 -10.504 0.347 -8.924 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -11.228 -1.142 -10.794 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -12.123 0.397 -10.792 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -10.804 0.136 -11.958 1.00 0.00 H new ATOM 342 N TRP A 26 -7.790 0.212 -9.418 1.00 0.00 N ATOM 343 CA TRP A 26 -6.450 -0.411 -9.573 1.00 0.00 C ATOM 344 C TRP A 26 -5.588 -0.032 -8.414 1.00 0.00 C ATOM 345 O TRP A 26 -4.378 -0.003 -8.507 1.00 0.00 O ATOM 346 CB TRP A 26 -5.792 0.114 -10.821 1.00 0.00 C ATOM 347 CG TRP A 26 -5.943 1.619 -10.919 1.00 0.00 C ATOM 348 CD1 TRP A 26 -7.100 2.283 -10.835 1.00 0.00 C ATOM 349 CD2 TRP A 26 -4.924 2.636 -11.145 1.00 0.00 C ATOM 350 NE1 TRP A 26 -6.870 3.620 -10.963 1.00 0.00 N ATOM 351 CE2 TRP A 26 -5.550 3.892 -11.190 1.00 0.00 C ATOM 352 CE3 TRP A 26 -3.545 2.588 -11.315 1.00 0.00 C ATOM 353 CZ2 TRP A 26 -4.845 5.061 -11.406 1.00 0.00 C ATOM 354 CZ3 TRP A 26 -2.808 3.769 -11.533 1.00 0.00 C ATOM 355 CH2 TRP A 26 -3.464 5.006 -11.585 1.00 0.00 C ATOM 0 H TRP A 26 -7.842 0.955 -8.721 1.00 0.00 H new ATOM 0 HA TRP A 26 -6.569 -1.493 -9.627 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -4.734 -0.150 -10.818 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -6.236 -0.358 -11.697 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -8.069 1.829 -10.688 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -7.596 4.333 -10.897 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -3.034 1.637 -11.280 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 -5.360 6.010 -11.436 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -1.737 3.721 -11.660 1.00 0.00 H new ATOM 0 HH2 TRP A 26 -2.903 5.911 -11.763 1.00 0.00 H new ATOM 366 N ALA A 27 -6.173 0.276 -7.338 1.00 0.00 N ATOM 367 CA ALA A 27 -5.377 0.681 -6.191 1.00 0.00 C ATOM 368 C ALA A 27 -4.425 -0.452 -5.830 1.00 0.00 C ATOM 369 O ALA A 27 -3.372 -0.243 -5.269 1.00 0.00 O ATOM 370 CB ALA A 27 -6.287 0.999 -5.006 1.00 0.00 C ATOM 0 H ALA A 27 -7.183 0.267 -7.193 1.00 0.00 H new ATOM 0 HA ALA A 27 -4.807 1.577 -6.437 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -5.680 1.301 -4.152 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -6.965 1.809 -5.275 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -6.866 0.114 -4.744 1.00 0.00 H new ATOM 376 N MET A 28 -4.802 -1.656 -6.149 1.00 0.00 N ATOM 377 CA MET A 28 -3.948 -2.823 -5.836 1.00 0.00 C ATOM 378 C MET A 28 -2.470 -2.490 -6.104 1.00 0.00 C ATOM 379 O MET A 28 -1.588 -2.868 -5.349 1.00 0.00 O ATOM 380 CB MET A 28 -4.367 -4.006 -6.713 1.00 0.00 C ATOM 381 CG MET A 28 -5.771 -4.465 -6.317 1.00 0.00 C ATOM 382 SD MET A 28 -5.675 -5.483 -4.823 1.00 0.00 S ATOM 383 CE MET A 28 -6.592 -6.908 -5.460 1.00 0.00 C ATOM 0 H MET A 28 -5.679 -1.880 -6.620 1.00 0.00 H new ATOM 0 HA MET A 28 -4.069 -3.078 -4.783 1.00 0.00 H new ATOM 0 HB2 MET A 28 -4.351 -3.717 -7.764 1.00 0.00 H new ATOM 0 HB3 MET A 28 -3.659 -4.827 -6.597 1.00 0.00 H new ATOM 0 HG2 MET A 28 -6.411 -3.601 -6.140 1.00 0.00 H new ATOM 0 HG3 MET A 28 -6.222 -5.035 -7.130 1.00 0.00 H new ATOM 0 HE1 MET A 28 -6.656 -7.675 -4.688 1.00 0.00 H new ATOM 0 HE2 MET A 28 -7.597 -6.596 -5.745 1.00 0.00 H new ATOM 0 HE3 MET A 28 -6.077 -7.313 -6.331 1.00 0.00 H new ATOM 393 N VAL A 29 -2.191 -1.797 -7.175 1.00 0.00 N ATOM 394 CA VAL A 29 -0.774 -1.454 -7.492 1.00 0.00 C ATOM 395 C VAL A 29 -0.135 -0.735 -6.298 1.00 0.00 C ATOM 396 O VAL A 29 0.937 -1.092 -5.851 1.00 0.00 O ATOM 397 CB VAL A 29 -0.729 -0.550 -8.731 1.00 0.00 C ATOM 398 CG1 VAL A 29 -1.435 0.773 -8.435 1.00 0.00 C ATOM 399 CG2 VAL A 29 0.728 -0.276 -9.105 1.00 0.00 C ATOM 0 H VAL A 29 -2.881 -1.454 -7.843 1.00 0.00 H new ATOM 0 HA VAL A 29 -0.218 -2.369 -7.695 1.00 0.00 H new ATOM 0 HB VAL A 29 -1.234 -1.048 -9.558 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -1.399 1.410 -9.319 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -2.474 0.579 -8.169 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -0.936 1.274 -7.606 1.00 0.00 H new ATOM 0 HG21 VAL A 29 0.763 0.366 -9.985 1.00 0.00 H new ATOM 0 HG22 VAL A 29 1.230 0.220 -8.274 1.00 0.00 H new ATOM 0 HG23 VAL A 29 1.231 -1.218 -9.323 1.00 0.00 H new ATOM 409 N VAL A 30 -0.782 0.272 -5.773 1.00 0.00 N ATOM 410 CA VAL A 30 -0.204 1.002 -4.609 1.00 0.00 C ATOM 411 C VAL A 30 -0.132 0.063 -3.404 1.00 0.00 C ATOM 412 O VAL A 30 0.661 0.253 -2.502 1.00 0.00 O ATOM 413 CB VAL A 30 -1.092 2.202 -4.267 1.00 0.00 C ATOM 414 CG1 VAL A 30 -2.475 1.710 -3.838 1.00 0.00 C ATOM 415 CG2 VAL A 30 -0.458 2.993 -3.120 1.00 0.00 C ATOM 0 H VAL A 30 -1.684 0.619 -6.100 1.00 0.00 H new ATOM 0 HA VAL A 30 0.798 1.350 -4.860 1.00 0.00 H new ATOM 0 HB VAL A 30 -1.189 2.842 -5.144 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -3.106 2.565 -3.595 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -2.928 1.144 -4.652 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -2.378 1.070 -2.961 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -1.089 3.848 -2.875 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -0.362 2.351 -2.245 1.00 0.00 H new ATOM 0 HG23 VAL A 30 0.528 3.345 -3.422 1.00 0.00 H new ATOM 425 N VAL A 31 -0.953 -0.952 -3.381 1.00 0.00 N ATOM 426 CA VAL A 31 -0.929 -1.900 -2.236 1.00 0.00 C ATOM 427 C VAL A 31 0.441 -2.570 -2.165 1.00 0.00 C ATOM 428 O VAL A 31 1.198 -2.366 -1.230 1.00 0.00 O ATOM 429 CB VAL A 31 -2.012 -2.964 -2.432 1.00 0.00 C ATOM 430 CG1 VAL A 31 -1.950 -3.975 -1.289 1.00 0.00 C ATOM 431 CG2 VAL A 31 -3.388 -2.295 -2.445 1.00 0.00 C ATOM 0 H VAL A 31 -1.638 -1.164 -4.106 1.00 0.00 H new ATOM 0 HA VAL A 31 -1.118 -1.360 -1.309 1.00 0.00 H new ATOM 0 HB VAL A 31 -1.847 -3.477 -3.379 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -2.722 -4.732 -1.430 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -0.971 -4.453 -1.279 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -2.113 -3.463 -0.341 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -4.159 -3.052 -2.585 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -3.551 -1.781 -1.498 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -3.435 -1.575 -3.262 1.00 0.00 H new ATOM 441 N ILE A 32 0.775 -3.373 -3.138 1.00 0.00 N ATOM 442 CA ILE A 32 2.089 -4.047 -3.108 1.00 0.00 C ATOM 443 C ILE A 32 3.196 -3.033 -3.115 1.00 0.00 C ATOM 444 O ILE A 32 4.007 -3.033 -2.255 1.00 0.00 O ATOM 445 CB ILE A 32 2.229 -4.954 -4.296 1.00 0.00 C ATOM 446 CG1 ILE A 32 3.670 -5.476 -4.384 1.00 0.00 C ATOM 447 CG2 ILE A 32 1.870 -4.207 -5.586 1.00 0.00 C ATOM 448 CD1 ILE A 32 3.655 -6.998 -4.549 1.00 0.00 C ATOM 0 H ILE A 32 0.192 -3.587 -3.947 1.00 0.00 H new ATOM 0 HA ILE A 32 2.155 -4.638 -2.194 1.00 0.00 H new ATOM 0 HB ILE A 32 1.545 -5.794 -4.176 1.00 0.00 H new ATOM 0 HG12 ILE A 32 4.184 -5.014 -5.227 1.00 0.00 H new ATOM 0 HG13 ILE A 32 4.222 -5.203 -3.485 1.00 0.00 H new ATOM 0 HG21 ILE A 32 1.977 -4.879 -6.437 1.00 0.00 H new ATOM 0 HG22 ILE A 32 0.840 -3.856 -5.528 1.00 0.00 H new ATOM 0 HG23 ILE A 32 2.538 -3.355 -5.711 1.00 0.00 H new ATOM 0 HD11 ILE A 32 4.679 -7.367 -4.611 1.00 0.00 H new ATOM 0 HD12 ILE A 32 3.157 -7.452 -3.692 1.00 0.00 H new ATOM 0 HD13 ILE A 32 3.119 -7.260 -5.461 1.00 0.00 H new ATOM 460 N VAL A 33 3.246 -2.157 -4.075 1.00 0.00 N ATOM 461 CA VAL A 33 4.345 -1.161 -4.071 1.00 0.00 C ATOM 462 C VAL A 33 4.466 -0.582 -2.674 1.00 0.00 C ATOM 463 O VAL A 33 5.519 -0.133 -2.266 1.00 0.00 O ATOM 464 CB VAL A 33 4.056 -0.049 -5.078 1.00 0.00 C ATOM 465 CG1 VAL A 33 5.151 1.015 -4.992 1.00 0.00 C ATOM 466 CG2 VAL A 33 4.031 -0.636 -6.491 1.00 0.00 C ATOM 0 H VAL A 33 2.586 -2.088 -4.849 1.00 0.00 H new ATOM 0 HA VAL A 33 5.280 -1.643 -4.356 1.00 0.00 H new ATOM 0 HB VAL A 33 3.090 0.403 -4.852 1.00 0.00 H new ATOM 0 HG11 VAL A 33 4.945 1.808 -5.711 1.00 0.00 H new ATOM 0 HG12 VAL A 33 5.173 1.434 -3.986 1.00 0.00 H new ATOM 0 HG13 VAL A 33 6.117 0.563 -5.218 1.00 0.00 H new ATOM 0 HG21 VAL A 33 3.825 0.156 -7.211 1.00 0.00 H new ATOM 0 HG22 VAL A 33 4.998 -1.087 -6.715 1.00 0.00 H new ATOM 0 HG23 VAL A 33 3.252 -1.396 -6.555 1.00 0.00 H new ATOM 476 N GLY A 34 3.411 -0.631 -1.913 1.00 0.00 N ATOM 477 CA GLY A 34 3.501 -0.129 -0.525 1.00 0.00 C ATOM 478 C GLY A 34 4.424 -1.077 0.230 1.00 0.00 C ATOM 479 O GLY A 34 5.378 -0.671 0.865 1.00 0.00 O ATOM 0 H GLY A 34 2.500 -0.994 -2.192 1.00 0.00 H new ATOM 0 HA2 GLY A 34 3.893 0.888 -0.507 1.00 0.00 H new ATOM 0 HA3 GLY A 34 2.515 -0.099 -0.061 1.00 0.00 H new ATOM 483 N ALA A 35 4.146 -2.351 0.145 1.00 0.00 N ATOM 484 CA ALA A 35 4.996 -3.360 0.831 1.00 0.00 C ATOM 485 C ALA A 35 6.399 -3.410 0.183 1.00 0.00 C ATOM 486 O ALA A 35 7.395 -3.392 0.868 1.00 0.00 O ATOM 487 CB ALA A 35 4.338 -4.738 0.719 1.00 0.00 C ATOM 0 H ALA A 35 3.358 -2.736 -0.376 1.00 0.00 H new ATOM 0 HA ALA A 35 5.099 -3.081 1.880 1.00 0.00 H new ATOM 0 HB1 ALA A 35 4.959 -5.480 1.221 1.00 0.00 H new ATOM 0 HB2 ALA A 35 3.354 -4.711 1.188 1.00 0.00 H new ATOM 0 HB3 ALA A 35 4.231 -5.006 -0.332 1.00 0.00 H new ATOM 493 N THR A 36 6.493 -3.488 -1.134 1.00 0.00 N ATOM 494 CA THR A 36 7.840 -3.551 -1.771 1.00 0.00 C ATOM 495 C THR A 36 8.656 -2.305 -1.405 1.00 0.00 C ATOM 496 O THR A 36 9.651 -2.384 -0.719 1.00 0.00 O ATOM 497 CB THR A 36 7.676 -3.619 -3.290 1.00 0.00 C ATOM 498 OG1 THR A 36 6.404 -4.170 -3.601 1.00 0.00 O ATOM 499 CG2 THR A 36 8.775 -4.499 -3.886 1.00 0.00 C ATOM 0 H THR A 36 5.702 -3.510 -1.778 1.00 0.00 H new ATOM 0 HA THR A 36 8.363 -4.437 -1.413 1.00 0.00 H new ATOM 0 HB THR A 36 7.752 -2.616 -3.710 1.00 0.00 H new ATOM 0 HG1 THR A 36 6.295 -4.213 -4.574 1.00 0.00 H new ATOM 0 HG21 THR A 36 8.656 -4.546 -4.968 1.00 0.00 H new ATOM 0 HG22 THR A 36 9.750 -4.076 -3.646 1.00 0.00 H new ATOM 0 HG23 THR A 36 8.703 -5.504 -3.469 1.00 0.00 H new ATOM 507 N ILE A 37 8.244 -1.162 -1.872 1.00 0.00 N ATOM 508 CA ILE A 37 8.998 0.103 -1.573 1.00 0.00 C ATOM 509 C ILE A 37 9.018 0.370 -0.064 1.00 0.00 C ATOM 510 O ILE A 37 9.837 1.117 0.433 1.00 0.00 O ATOM 511 CB ILE A 37 8.300 1.268 -2.278 1.00 0.00 C ATOM 512 CG1 ILE A 37 8.647 1.246 -3.770 1.00 0.00 C ATOM 513 CG2 ILE A 37 8.761 2.602 -1.672 1.00 0.00 C ATOM 514 CD1 ILE A 37 8.261 -0.108 -4.369 1.00 0.00 C ATOM 0 H ILE A 37 7.414 -1.040 -2.452 1.00 0.00 H new ATOM 0 HA ILE A 37 10.024 0.001 -1.926 1.00 0.00 H new ATOM 0 HB ILE A 37 7.223 1.166 -2.148 1.00 0.00 H new ATOM 0 HG12 ILE A 37 8.120 2.047 -4.288 1.00 0.00 H new ATOM 0 HG13 ILE A 37 9.713 1.425 -3.908 1.00 0.00 H new ATOM 0 HG21 ILE A 37 8.259 3.425 -2.180 1.00 0.00 H new ATOM 0 HG22 ILE A 37 8.512 2.625 -0.611 1.00 0.00 H new ATOM 0 HG23 ILE A 37 9.839 2.704 -1.794 1.00 0.00 H new ATOM 0 HD11 ILE A 37 8.509 -0.120 -5.430 1.00 0.00 H new ATOM 0 HD12 ILE A 37 8.808 -0.901 -3.859 1.00 0.00 H new ATOM 0 HD13 ILE A 37 7.190 -0.269 -4.245 1.00 0.00 H new ATOM 526 N GLY A 38 8.126 -0.222 0.657 1.00 0.00 N ATOM 527 CA GLY A 38 8.086 0.004 2.131 1.00 0.00 C ATOM 528 C GLY A 38 9.251 -0.725 2.764 1.00 0.00 C ATOM 529 O GLY A 38 10.207 -0.126 3.215 1.00 0.00 O ATOM 0 H GLY A 38 7.415 -0.858 0.296 1.00 0.00 H new ATOM 0 HA2 GLY A 38 8.142 1.070 2.352 1.00 0.00 H new ATOM 0 HA3 GLY A 38 7.144 -0.358 2.544 1.00 0.00 H new ATOM 533 N ILE A 39 9.192 -2.018 2.779 1.00 0.00 N ATOM 534 CA ILE A 39 10.299 -2.800 3.353 1.00 0.00 C ATOM 535 C ILE A 39 11.547 -2.572 2.499 1.00 0.00 C ATOM 536 O ILE A 39 12.639 -2.951 2.869 1.00 0.00 O ATOM 537 CB ILE A 39 9.932 -4.283 3.344 1.00 0.00 C ATOM 538 CG1 ILE A 39 8.672 -4.502 4.189 1.00 0.00 C ATOM 539 CG2 ILE A 39 11.087 -5.100 3.925 1.00 0.00 C ATOM 540 CD1 ILE A 39 8.894 -3.944 5.596 1.00 0.00 C ATOM 0 H ILE A 39 8.415 -2.569 2.414 1.00 0.00 H new ATOM 0 HA ILE A 39 10.489 -2.488 4.380 1.00 0.00 H new ATOM 0 HB ILE A 39 9.742 -4.604 2.320 1.00 0.00 H new ATOM 0 HG12 ILE A 39 7.819 -4.010 3.722 1.00 0.00 H new ATOM 0 HG13 ILE A 39 8.437 -5.565 4.241 1.00 0.00 H new ATOM 0 HG21 ILE A 39 10.824 -6.158 3.918 1.00 0.00 H new ATOM 0 HG22 ILE A 39 11.982 -4.945 3.322 1.00 0.00 H new ATOM 0 HG23 ILE A 39 11.279 -4.781 4.949 1.00 0.00 H new ATOM 0 HD11 ILE A 39 7.997 -4.101 6.195 1.00 0.00 H new ATOM 0 HD12 ILE A 39 9.736 -4.456 6.062 1.00 0.00 H new ATOM 0 HD13 ILE A 39 9.108 -2.877 5.535 1.00 0.00 H new ATOM 552 N LYS A 40 11.396 -1.948 1.347 1.00 0.00 N ATOM 553 CA LYS A 40 12.593 -1.700 0.488 1.00 0.00 C ATOM 554 C LYS A 40 13.379 -0.510 1.044 1.00 0.00 C ATOM 555 O LYS A 40 14.416 -0.671 1.657 1.00 0.00 O ATOM 556 CB LYS A 40 12.154 -1.393 -0.947 1.00 0.00 C ATOM 557 CG LYS A 40 13.388 -1.107 -1.806 1.00 0.00 C ATOM 558 CD LYS A 40 12.953 -0.507 -3.147 1.00 0.00 C ATOM 559 CE LYS A 40 13.036 -1.578 -4.237 1.00 0.00 C ATOM 560 NZ LYS A 40 13.885 -1.081 -5.357 1.00 0.00 N ATOM 0 H LYS A 40 10.509 -1.607 0.975 1.00 0.00 H new ATOM 0 HA LYS A 40 13.222 -2.590 0.487 1.00 0.00 H new ATOM 0 HB2 LYS A 40 11.599 -2.237 -1.358 1.00 0.00 H new ATOM 0 HB3 LYS A 40 11.483 -0.534 -0.958 1.00 0.00 H new ATOM 0 HG2 LYS A 40 14.053 -0.418 -1.286 1.00 0.00 H new ATOM 0 HG3 LYS A 40 13.949 -2.027 -1.972 1.00 0.00 H new ATOM 0 HD2 LYS A 40 11.934 -0.126 -3.074 1.00 0.00 H new ATOM 0 HD3 LYS A 40 13.592 0.338 -3.404 1.00 0.00 H new ATOM 0 HE2 LYS A 40 13.456 -2.497 -3.828 1.00 0.00 H new ATOM 0 HE3 LYS A 40 12.038 -1.819 -4.602 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 13.942 -1.808 -6.098 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 13.466 -0.215 -5.753 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 14.840 -0.872 -5.002 1.00 0.00 H new ATOM 574 N LEU A 41 12.893 0.684 0.836 1.00 0.00 N ATOM 575 CA LEU A 41 13.614 1.882 1.354 1.00 0.00 C ATOM 576 C LEU A 41 13.951 1.676 2.831 1.00 0.00 C ATOM 577 O LEU A 41 14.996 2.081 3.302 1.00 0.00 O ATOM 578 CB LEU A 41 12.725 3.117 1.205 1.00 0.00 C ATOM 579 CG LEU A 41 13.001 3.787 -0.141 1.00 0.00 C ATOM 580 CD1 LEU A 41 14.477 4.176 -0.225 1.00 0.00 C ATOM 581 CD2 LEU A 41 12.667 2.811 -1.273 1.00 0.00 C ATOM 0 H LEU A 41 12.029 0.881 0.331 1.00 0.00 H new ATOM 0 HA LEU A 41 14.534 2.024 0.786 1.00 0.00 H new ATOM 0 HB2 LEU A 41 11.675 2.832 1.273 1.00 0.00 H new ATOM 0 HB3 LEU A 41 12.918 3.817 2.018 1.00 0.00 H new ATOM 0 HG LEU A 41 12.384 4.681 -0.235 1.00 0.00 H new ATOM 0 HD11 LEU A 41 14.673 4.654 -1.185 1.00 0.00 H new ATOM 0 HD12 LEU A 41 14.717 4.869 0.581 1.00 0.00 H new ATOM 0 HD13 LEU A 41 15.095 3.283 -0.131 1.00 0.00 H new ATOM 0 HD21 LEU A 41 12.863 3.287 -2.234 1.00 0.00 H new ATOM 0 HD22 LEU A 41 13.285 1.918 -1.178 1.00 0.00 H new ATOM 0 HD23 LEU A 41 11.615 2.532 -1.214 1.00 0.00 H new ATOM 593 N PHE A 42 13.074 1.050 3.569 1.00 0.00 N ATOM 594 CA PHE A 42 13.347 0.819 5.017 1.00 0.00 C ATOM 595 C PHE A 42 14.456 -0.222 5.160 1.00 0.00 C ATOM 596 O PHE A 42 15.521 0.054 5.676 1.00 0.00 O ATOM 597 CB PHE A 42 12.077 0.306 5.697 1.00 0.00 C ATOM 598 CG PHE A 42 11.708 1.222 6.838 1.00 0.00 C ATOM 599 CD1 PHE A 42 11.460 2.578 6.594 1.00 0.00 C ATOM 600 CD2 PHE A 42 11.611 0.715 8.140 1.00 0.00 C ATOM 601 CE1 PHE A 42 11.114 3.427 7.652 1.00 0.00 C ATOM 602 CE2 PHE A 42 11.265 1.565 9.197 1.00 0.00 C ATOM 603 CZ PHE A 42 11.017 2.921 8.953 1.00 0.00 C ATOM 0 H PHE A 42 12.181 0.689 3.232 1.00 0.00 H new ATOM 0 HA PHE A 42 13.659 1.753 5.485 1.00 0.00 H new ATOM 0 HB2 PHE A 42 11.260 0.259 4.977 1.00 0.00 H new ATOM 0 HB3 PHE A 42 12.234 -0.707 6.067 1.00 0.00 H new ATOM 0 HD1 PHE A 42 11.536 2.969 5.590 1.00 0.00 H new ATOM 0 HD2 PHE A 42 11.803 -0.331 8.328 1.00 0.00 H new ATOM 0 HE1 PHE A 42 10.922 4.473 7.464 1.00 0.00 H new ATOM 0 HE2 PHE A 42 11.189 1.175 10.201 1.00 0.00 H new ATOM 0 HZ PHE A 42 10.751 3.577 9.769 1.00 0.00 H new ATOM 613 N LYS A 43 14.213 -1.418 4.705 1.00 0.00 N ATOM 614 CA LYS A 43 15.247 -2.489 4.808 1.00 0.00 C ATOM 615 C LYS A 43 16.276 -2.351 3.672 1.00 0.00 C ATOM 616 O LYS A 43 16.947 -3.301 3.320 1.00 0.00 O ATOM 617 CB LYS A 43 14.568 -3.857 4.712 1.00 0.00 C ATOM 618 CG LYS A 43 15.551 -4.948 5.142 1.00 0.00 C ATOM 619 CD LYS A 43 14.783 -6.239 5.431 1.00 0.00 C ATOM 620 CE LYS A 43 15.684 -7.210 6.195 1.00 0.00 C ATOM 621 NZ LYS A 43 16.959 -7.399 5.447 1.00 0.00 N ATOM 0 H LYS A 43 13.339 -1.703 4.264 1.00 0.00 H new ATOM 0 HA LYS A 43 15.761 -2.394 5.764 1.00 0.00 H new ATOM 0 HB2 LYS A 43 13.682 -3.880 5.347 1.00 0.00 H new ATOM 0 HB3 LYS A 43 14.233 -4.037 3.691 1.00 0.00 H new ATOM 0 HG2 LYS A 43 16.288 -5.118 4.357 1.00 0.00 H new ATOM 0 HG3 LYS A 43 16.098 -4.631 6.030 1.00 0.00 H new ATOM 0 HD2 LYS A 43 13.889 -6.020 6.015 1.00 0.00 H new ATOM 0 HD3 LYS A 43 14.450 -6.693 4.498 1.00 0.00 H new ATOM 0 HE2 LYS A 43 15.890 -6.823 7.193 1.00 0.00 H new ATOM 0 HE3 LYS A 43 15.179 -8.168 6.322 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 17.433 -8.262 5.782 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 16.756 -7.488 4.431 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 17.579 -6.579 5.605 1.00 0.00 H new ATOM 635 N LYS A 44 16.413 -1.183 3.096 1.00 0.00 N ATOM 636 CA LYS A 44 17.402 -1.012 1.997 1.00 0.00 C ATOM 637 C LYS A 44 18.808 -1.142 2.571 1.00 0.00 C ATOM 638 O LYS A 44 19.709 -1.644 1.930 1.00 0.00 O ATOM 639 CB LYS A 44 17.235 0.371 1.365 1.00 0.00 C ATOM 640 CG LYS A 44 17.706 0.327 -0.090 1.00 0.00 C ATOM 641 CD LYS A 44 16.557 -0.139 -0.986 1.00 0.00 C ATOM 642 CE LYS A 44 16.947 0.041 -2.454 1.00 0.00 C ATOM 643 NZ LYS A 44 16.765 1.468 -2.844 1.00 0.00 N ATOM 0 H LYS A 44 15.884 -0.346 3.340 1.00 0.00 H new ATOM 0 HA LYS A 44 17.241 -1.775 1.236 1.00 0.00 H new ATOM 0 HB2 LYS A 44 16.191 0.680 1.411 1.00 0.00 H new ATOM 0 HB3 LYS A 44 17.811 1.109 1.923 1.00 0.00 H new ATOM 0 HG2 LYS A 44 18.047 1.314 -0.403 1.00 0.00 H new ATOM 0 HG3 LYS A 44 18.555 -0.350 -0.188 1.00 0.00 H new ATOM 0 HD2 LYS A 44 16.327 -1.186 -0.786 1.00 0.00 H new ATOM 0 HD3 LYS A 44 15.656 0.433 -0.766 1.00 0.00 H new ATOM 0 HE2 LYS A 44 17.984 -0.259 -2.606 1.00 0.00 H new ATOM 0 HE3 LYS A 44 16.333 -0.601 -3.086 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 16.898 1.567 -3.871 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 15.806 1.778 -2.588 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 17.464 2.056 -2.346 1.00 0.00 H new ATOM 657 N PHE A 45 19.001 -0.697 3.780 1.00 0.00 N ATOM 658 CA PHE A 45 20.351 -0.796 4.407 1.00 0.00 C ATOM 659 C PHE A 45 20.422 0.134 5.617 1.00 0.00 C ATOM 660 O PHE A 45 21.247 1.023 5.679 1.00 0.00 O ATOM 661 CB PHE A 45 21.428 -0.396 3.390 1.00 0.00 C ATOM 662 CG PHE A 45 20.914 0.710 2.488 1.00 0.00 C ATOM 663 CD1 PHE A 45 20.050 1.694 2.993 1.00 0.00 C ATOM 664 CD2 PHE A 45 21.308 0.751 1.144 1.00 0.00 C ATOM 665 CE1 PHE A 45 19.583 2.713 2.154 1.00 0.00 C ATOM 666 CE2 PHE A 45 20.840 1.771 0.306 1.00 0.00 C ATOM 667 CZ PHE A 45 19.978 2.752 0.811 1.00 0.00 C ATOM 0 H PHE A 45 18.282 -0.268 4.363 1.00 0.00 H new ATOM 0 HA PHE A 45 20.523 -1.824 4.727 1.00 0.00 H new ATOM 0 HB2 PHE A 45 22.325 -0.062 3.912 1.00 0.00 H new ATOM 0 HB3 PHE A 45 21.712 -1.261 2.791 1.00 0.00 H new ATOM 0 HD1 PHE A 45 19.745 1.665 4.029 1.00 0.00 H new ATOM 0 HD2 PHE A 45 21.973 -0.005 0.754 1.00 0.00 H new ATOM 0 HE1 PHE A 45 18.918 3.470 2.543 1.00 0.00 H new ATOM 0 HE2 PHE A 45 21.144 1.801 -0.730 1.00 0.00 H new ATOM 0 HZ PHE A 45 19.618 3.539 0.165 1.00 0.00 H new ATOM 677 N THR A 46 19.558 -0.056 6.577 1.00 0.00 N ATOM 678 CA THR A 46 19.574 0.826 7.777 1.00 0.00 C ATOM 679 C THR A 46 19.120 2.225 7.368 1.00 0.00 C ATOM 680 O THR A 46 19.424 3.205 8.019 1.00 0.00 O ATOM 681 CB THR A 46 20.995 0.891 8.350 1.00 0.00 C ATOM 682 OG1 THR A 46 21.517 -0.425 8.466 1.00 0.00 O ATOM 683 CG2 THR A 46 20.963 1.553 9.729 1.00 0.00 C ATOM 0 H THR A 46 18.843 -0.783 6.582 1.00 0.00 H new ATOM 0 HA THR A 46 18.902 0.428 8.537 1.00 0.00 H new ATOM 0 HB THR A 46 21.629 1.477 7.684 1.00 0.00 H new ATOM 0 HG1 THR A 46 22.426 -0.385 8.830 1.00 0.00 H new ATOM 0 HG21 THR A 46 21.974 1.598 10.134 1.00 0.00 H new ATOM 0 HG22 THR A 46 20.563 2.563 9.639 1.00 0.00 H new ATOM 0 HG23 THR A 46 20.330 0.970 10.398 1.00 0.00 H new ATOM 691 N SER A 47 18.394 2.325 6.287 1.00 0.00 N ATOM 692 CA SER A 47 17.917 3.660 5.827 1.00 0.00 C ATOM 693 C SER A 47 17.353 4.438 7.016 1.00 0.00 C ATOM 694 O SER A 47 18.060 5.162 7.688 1.00 0.00 O ATOM 695 CB SER A 47 16.822 3.476 4.773 1.00 0.00 C ATOM 696 OG SER A 47 16.045 4.665 4.690 1.00 0.00 O ATOM 0 H SER A 47 18.111 1.539 5.702 1.00 0.00 H new ATOM 0 HA SER A 47 18.750 4.213 5.393 1.00 0.00 H new ATOM 0 HB2 SER A 47 17.268 3.251 3.804 1.00 0.00 H new ATOM 0 HB3 SER A 47 16.187 2.630 5.036 1.00 0.00 H new ATOM 0 HG SER A 47 15.344 4.551 4.015 1.00 0.00 H new ATOM 702 N LYS A 48 16.084 4.294 7.280 1.00 0.00 N ATOM 703 CA LYS A 48 15.475 5.026 8.424 1.00 0.00 C ATOM 704 C LYS A 48 15.504 4.142 9.672 1.00 0.00 C ATOM 705 O LYS A 48 15.915 4.564 10.734 1.00 0.00 O ATOM 706 CB LYS A 48 14.027 5.382 8.087 1.00 0.00 C ATOM 707 CG LYS A 48 13.977 6.775 7.459 1.00 0.00 C ATOM 708 CD LYS A 48 12.520 7.169 7.214 1.00 0.00 C ATOM 709 CE LYS A 48 12.408 7.895 5.874 1.00 0.00 C ATOM 710 NZ LYS A 48 12.617 6.923 4.763 1.00 0.00 N ATOM 0 H LYS A 48 15.443 3.701 6.753 1.00 0.00 H new ATOM 0 HA LYS A 48 16.041 5.938 8.613 1.00 0.00 H new ATOM 0 HB2 LYS A 48 13.611 4.646 7.399 1.00 0.00 H new ATOM 0 HB3 LYS A 48 13.416 5.356 8.989 1.00 0.00 H new ATOM 0 HG2 LYS A 48 14.456 7.500 8.117 1.00 0.00 H new ATOM 0 HG3 LYS A 48 14.530 6.783 6.520 1.00 0.00 H new ATOM 0 HD2 LYS A 48 11.887 6.282 7.213 1.00 0.00 H new ATOM 0 HD3 LYS A 48 12.166 7.812 8.019 1.00 0.00 H new ATOM 0 HE2 LYS A 48 11.428 8.363 5.783 1.00 0.00 H new ATOM 0 HE3 LYS A 48 13.148 8.693 5.818 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 12.104 7.246 3.918 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 13.632 6.856 4.547 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 12.261 5.988 5.048 1.00 0.00 H new ATOM 724 N ALA A 49 15.067 2.918 9.555 1.00 0.00 N ATOM 725 CA ALA A 49 15.069 2.014 10.737 1.00 0.00 C ATOM 726 C ALA A 49 15.326 0.576 10.285 1.00 0.00 C ATOM 727 O ALA A 49 14.932 -0.369 10.938 1.00 0.00 O ATOM 728 CB ALA A 49 13.713 2.094 11.440 1.00 0.00 C ATOM 0 H ALA A 49 14.709 2.506 8.693 1.00 0.00 H new ATOM 0 HA ALA A 49 15.856 2.321 11.426 1.00 0.00 H new ATOM 0 HB1 ALA A 49 13.713 1.432 12.306 1.00 0.00 H new ATOM 0 HB2 ALA A 49 13.532 3.118 11.766 1.00 0.00 H new ATOM 0 HB3 ALA A 49 12.927 1.788 10.750 1.00 0.00 H new ATOM 734 N SER A 50 15.985 0.401 9.171 1.00 0.00 N ATOM 735 CA SER A 50 16.265 -0.978 8.682 1.00 0.00 C ATOM 736 C SER A 50 14.993 -1.821 8.776 1.00 0.00 C ATOM 737 O SER A 50 15.110 -3.008 9.034 1.00 0.00 O ATOM 738 CB SER A 50 17.358 -1.608 9.541 1.00 0.00 C ATOM 739 OG SER A 50 17.601 -0.781 10.673 1.00 0.00 O ATOM 740 OXT SER A 50 13.923 -1.266 8.589 1.00 0.00 O ATOM 0 H SER A 50 16.341 1.153 8.580 1.00 0.00 H new ATOM 0 HA SER A 50 16.596 -0.936 7.644 1.00 0.00 H new ATOM 0 HB2 SER A 50 17.055 -2.604 9.862 1.00 0.00 H new ATOM 0 HB3 SER A 50 18.272 -1.725 8.959 1.00 0.00 H new ATOM 0 HG SER A 50 18.301 -1.184 11.228 1.00 0.00 H new