USER MOD reduce.3.24.130724 H: found=0, std=0, add=276, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 279 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 37 GLN : amide:sc= -0.531 K(o=-0.67,f=-2.1) USER MOD Set 1.2: A 51 THR OG1 : rot -141:sc= -0.137 USER MOD Set 2.1: A 47 THR OG1 : rot 28:sc= 0.082 USER MOD Set 2.2: A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ -149:sc= -0.0335 (180deg=-0.533) USER MOD Single : A 5 LYS NZ :NH3+ 176:sc= -0.866 (180deg=-0.892) USER MOD Single : A 7 THR OG1 : rot -130:sc= 0 USER MOD Single : A 9 TYR OH : rot -60:sc= -0.705 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 SER OG : rot 180:sc= -0.905 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ 149:sc= -0.426 (180deg=-1.97!) USER MOD Single : A 45 LYS NZ :NH3+ -137:sc= -0.017 (180deg=-0.341) USER MOD Single : A 52 THR OG1 : rot -103:sc= -7.48! USER MOD ----------------------------------------------------------------- ATOM 34 N ILE A 3 0.170 -23.092 9.195 1.00 0.00 N ATOM 35 CA ILE A 3 -0.419 -21.943 8.515 1.00 0.00 C ATOM 36 C ILE A 3 -0.963 -22.352 7.147 1.00 0.00 C ATOM 37 O ILE A 3 -0.610 -23.407 6.620 1.00 0.00 O ATOM 38 CB ILE A 3 0.631 -20.842 8.348 1.00 0.00 C ATOM 39 CG1 ILE A 3 1.031 -20.308 9.726 1.00 0.00 C ATOM 40 CG2 ILE A 3 0.047 -19.703 7.513 1.00 0.00 C ATOM 41 CD1 ILE A 3 2.297 -21.023 10.206 1.00 0.00 C ATOM 0 HA ILE A 3 -1.243 -21.566 9.120 1.00 0.00 H new ATOM 0 HB ILE A 3 1.508 -21.249 7.845 1.00 0.00 H new ATOM 0 HG12 ILE A 3 1.206 -19.233 9.674 1.00 0.00 H new ATOM 0 HG13 ILE A 3 0.220 -20.465 10.438 1.00 0.00 H new ATOM 0 HG21 ILE A 3 0.795 -18.919 7.394 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -0.241 -20.082 6.532 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -0.830 -19.295 8.016 1.00 0.00 H new ATOM 0 HD11 ILE A 3 2.580 -20.642 11.187 1.00 0.00 H new ATOM 0 HD12 ILE A 3 2.106 -22.094 10.274 1.00 0.00 H new ATOM 0 HD13 ILE A 3 3.107 -20.843 9.499 1.00 0.00 H new ATOM 53 N LYS A 4 -1.828 -21.515 6.579 1.00 0.00 N ATOM 54 CA LYS A 4 -2.415 -21.808 5.275 1.00 0.00 C ATOM 55 C LYS A 4 -2.741 -20.521 4.521 1.00 0.00 C ATOM 56 O LYS A 4 -3.637 -19.770 4.909 1.00 0.00 O ATOM 57 CB LYS A 4 -3.694 -22.630 5.453 1.00 0.00 C ATOM 58 CG LYS A 4 -3.326 -24.077 5.790 1.00 0.00 C ATOM 59 CD LYS A 4 -4.585 -24.946 5.760 1.00 0.00 C ATOM 60 CE LYS A 4 -4.697 -25.732 7.069 1.00 0.00 C ATOM 61 NZ LYS A 4 -3.478 -26.569 7.255 1.00 0.00 N ATOM 0 H LYS A 4 -2.135 -20.637 6.997 1.00 0.00 H new ATOM 0 HA LYS A 4 -1.688 -22.377 4.696 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -4.305 -22.204 6.249 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -4.290 -22.598 4.541 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -2.595 -24.453 5.074 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -2.862 -24.125 6.775 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -5.467 -24.321 5.623 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -4.546 -25.632 4.914 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -4.811 -25.046 7.908 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -5.585 -26.364 7.051 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -3.727 -27.434 7.776 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -3.088 -26.825 6.326 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -2.767 -26.033 7.793 1.00 0.00 H new ATOM 75 N LYS A 5 -2.011 -20.279 3.436 1.00 0.00 N ATOM 76 CA LYS A 5 -2.232 -19.086 2.623 1.00 0.00 C ATOM 77 C LYS A 5 -2.474 -19.485 1.170 1.00 0.00 C ATOM 78 O LYS A 5 -1.546 -19.869 0.459 1.00 0.00 O ATOM 79 CB LYS A 5 -1.018 -18.159 2.708 1.00 0.00 C ATOM 80 CG LYS A 5 -0.673 -17.898 4.177 1.00 0.00 C ATOM 81 CD LYS A 5 -1.797 -17.089 4.830 1.00 0.00 C ATOM 82 CE LYS A 5 -1.193 -16.008 5.729 1.00 0.00 C ATOM 83 NZ LYS A 5 -0.262 -16.637 6.708 1.00 0.00 N ATOM 0 H LYS A 5 -1.265 -20.889 3.100 1.00 0.00 H new ATOM 0 HA LYS A 5 -3.108 -18.560 3.002 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -0.167 -18.610 2.199 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -1.230 -17.218 2.201 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -0.538 -18.843 4.703 1.00 0.00 H new ATOM 0 HG3 LYS A 5 0.269 -17.355 4.249 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -2.423 -16.632 4.064 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -2.440 -17.746 5.416 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -0.660 -15.274 5.125 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -1.984 -15.474 6.255 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 0.199 -15.896 7.274 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -0.796 -17.271 7.337 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 0.461 -17.184 6.198 1.00 0.00 H new ATOM 97 N ASP A 6 -3.730 -19.409 0.741 1.00 0.00 N ATOM 98 CA ASP A 6 -4.084 -19.782 -0.624 1.00 0.00 C ATOM 99 C ASP A 6 -4.769 -18.632 -1.358 1.00 0.00 C ATOM 100 O ASP A 6 -5.633 -17.953 -0.803 1.00 0.00 O ATOM 101 CB ASP A 6 -5.023 -20.990 -0.590 1.00 0.00 C ATOM 102 CG ASP A 6 -6.312 -20.628 0.140 1.00 0.00 C ATOM 103 OD1 ASP A 6 -6.949 -19.669 -0.262 1.00 0.00 O ATOM 104 OD2 ASP A 6 -6.642 -21.315 1.094 1.00 0.00 O ATOM 0 H ASP A 6 -4.514 -19.095 1.313 1.00 0.00 H new ATOM 0 HA ASP A 6 -3.166 -20.028 -1.158 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -5.249 -21.314 -1.606 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -4.535 -21.827 -0.090 1.00 0.00 H new ATOM 109 N THR A 7 -4.382 -18.429 -2.617 1.00 0.00 N ATOM 110 CA THR A 7 -4.974 -17.370 -3.430 1.00 0.00 C ATOM 111 C THR A 7 -5.638 -17.973 -4.669 1.00 0.00 C ATOM 112 O THR A 7 -5.409 -19.137 -4.991 1.00 0.00 O ATOM 113 CB THR A 7 -3.901 -16.365 -3.858 1.00 0.00 C ATOM 114 OG1 THR A 7 -3.384 -16.738 -5.128 1.00 0.00 O ATOM 115 CG2 THR A 7 -2.772 -16.357 -2.829 1.00 0.00 C ATOM 0 H THR A 7 -3.667 -18.980 -3.092 1.00 0.00 H new ATOM 0 HA THR A 7 -5.726 -16.852 -2.834 1.00 0.00 H new ATOM 0 HB THR A 7 -4.339 -15.369 -3.923 1.00 0.00 H new ATOM 0 HG1 THR A 7 -2.405 -16.748 -5.093 1.00 0.00 H new ATOM 0 HG21 THR A 7 -2.008 -15.642 -3.133 1.00 0.00 H new ATOM 0 HG22 THR A 7 -3.169 -16.071 -1.855 1.00 0.00 H new ATOM 0 HG23 THR A 7 -2.332 -17.352 -2.764 1.00 0.00 H new ATOM 123 N PRO A 8 -6.451 -17.216 -5.366 1.00 0.00 N ATOM 124 CA PRO A 8 -7.149 -17.697 -6.584 1.00 0.00 C ATOM 125 C PRO A 8 -6.399 -17.322 -7.862 1.00 0.00 C ATOM 126 O PRO A 8 -5.665 -16.334 -7.893 1.00 0.00 O ATOM 127 CB PRO A 8 -8.468 -16.941 -6.500 1.00 0.00 C ATOM 128 CG PRO A 8 -8.106 -15.612 -5.903 1.00 0.00 C ATOM 129 CD PRO A 8 -6.821 -15.821 -5.081 1.00 0.00 C ATOM 0 HA PRO A 8 -7.245 -18.782 -6.625 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -8.921 -16.823 -7.485 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -9.190 -17.471 -5.879 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -7.947 -14.869 -6.684 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -8.912 -15.241 -5.270 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -6.035 -15.128 -5.382 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -6.995 -15.662 -4.017 1.00 0.00 H new ATOM 137 N TYR A 9 -6.585 -18.117 -8.913 1.00 0.00 N ATOM 138 CA TYR A 9 -5.914 -17.854 -10.180 1.00 0.00 C ATOM 139 C TYR A 9 -6.887 -17.998 -11.344 1.00 0.00 C ATOM 140 O TYR A 9 -8.102 -18.024 -11.147 1.00 0.00 O ATOM 141 CB TYR A 9 -4.744 -18.821 -10.364 1.00 0.00 C ATOM 142 CG TYR A 9 -3.676 -18.155 -11.196 1.00 0.00 C ATOM 143 CD1 TYR A 9 -2.945 -17.085 -10.669 1.00 0.00 C ATOM 144 CD2 TYR A 9 -3.419 -18.606 -12.495 1.00 0.00 C ATOM 145 CE1 TYR A 9 -1.955 -16.467 -11.440 1.00 0.00 C ATOM 146 CE2 TYR A 9 -2.430 -17.988 -13.267 1.00 0.00 C ATOM 147 CZ TYR A 9 -1.697 -16.918 -12.740 1.00 0.00 C ATOM 148 OH TYR A 9 -0.720 -16.309 -13.502 1.00 0.00 O ATOM 0 H TYR A 9 -7.188 -18.940 -8.912 1.00 0.00 H new ATOM 0 HA TYR A 9 -5.538 -16.831 -10.163 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -4.339 -19.109 -9.394 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -5.085 -19.734 -10.852 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -3.145 -16.736 -9.667 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -3.984 -19.431 -12.902 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -1.390 -15.642 -11.032 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -2.232 -18.336 -14.270 1.00 0.00 H new ATOM 0 HH TYR A 9 -0.941 -15.362 -13.621 1.00 0.00 H new ATOM 303 N LYS A 17 1.594 -19.744 -13.014 1.00 0.00 N ATOM 304 CA LYS A 17 1.575 -20.132 -11.608 1.00 0.00 C ATOM 305 C LYS A 17 2.428 -19.180 -10.775 1.00 0.00 C ATOM 306 O LYS A 17 2.163 -18.967 -9.592 1.00 0.00 O ATOM 307 CB LYS A 17 2.096 -21.563 -11.455 1.00 0.00 C ATOM 308 CG LYS A 17 2.379 -22.152 -12.838 1.00 0.00 C ATOM 309 CD LYS A 17 2.911 -23.578 -12.688 1.00 0.00 C ATOM 310 CE LYS A 17 4.439 -23.561 -12.766 1.00 0.00 C ATOM 311 NZ LYS A 17 4.952 -24.961 -12.778 1.00 0.00 N ATOM 0 HA LYS A 17 0.547 -20.081 -11.250 1.00 0.00 H new ATOM 0 HB2 LYS A 17 3.004 -21.568 -10.853 1.00 0.00 H new ATOM 0 HB3 LYS A 17 1.362 -22.175 -10.930 1.00 0.00 H new ATOM 0 HG2 LYS A 17 1.468 -22.154 -13.437 1.00 0.00 H new ATOM 0 HG3 LYS A 17 3.106 -21.535 -13.365 1.00 0.00 H new ATOM 0 HD2 LYS A 17 2.589 -24.000 -11.736 1.00 0.00 H new ATOM 0 HD3 LYS A 17 2.503 -24.215 -13.473 1.00 0.00 H new ATOM 0 HE2 LYS A 17 4.762 -23.036 -13.665 1.00 0.00 H new ATOM 0 HE3 LYS A 17 4.851 -23.019 -11.915 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 5.991 -24.950 -12.831 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 4.655 -25.447 -11.908 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 4.569 -25.464 -13.604 1.00 0.00 H new ATOM 325 N SER A 18 3.450 -18.605 -11.400 1.00 0.00 N ATOM 326 CA SER A 18 4.330 -17.671 -10.704 1.00 0.00 C ATOM 327 C SER A 18 3.530 -16.481 -10.187 1.00 0.00 C ATOM 328 O SER A 18 3.489 -16.220 -8.985 1.00 0.00 O ATOM 329 CB SER A 18 5.425 -17.180 -11.649 1.00 0.00 C ATOM 330 OG SER A 18 5.211 -15.805 -11.938 1.00 0.00 O ATOM 0 H SER A 18 3.689 -18.767 -12.378 1.00 0.00 H new ATOM 0 HA SER A 18 4.788 -18.187 -9.860 1.00 0.00 H new ATOM 0 HB2 SER A 18 6.405 -17.320 -11.193 1.00 0.00 H new ATOM 0 HB3 SER A 18 5.416 -17.763 -12.570 1.00 0.00 H new ATOM 0 HG SER A 18 5.912 -15.485 -12.543 1.00 0.00 H new ATOM 336 N GLU A 19 2.886 -15.772 -11.108 1.00 0.00 N ATOM 337 CA GLU A 19 2.075 -14.616 -10.747 1.00 0.00 C ATOM 338 C GLU A 19 1.070 -15.004 -9.676 1.00 0.00 C ATOM 339 O GLU A 19 0.471 -14.149 -9.023 1.00 0.00 O ATOM 340 CB GLU A 19 1.325 -14.115 -11.980 1.00 0.00 C ATOM 341 CG GLU A 19 0.533 -12.853 -11.629 1.00 0.00 C ATOM 342 CD GLU A 19 0.877 -11.735 -12.608 1.00 0.00 C ATOM 343 OE1 GLU A 19 1.783 -10.973 -12.313 1.00 0.00 O ATOM 344 OE2 GLU A 19 0.229 -11.656 -13.639 1.00 0.00 O ATOM 0 H GLU A 19 2.910 -15.977 -12.107 1.00 0.00 H new ATOM 0 HA GLU A 19 2.726 -13.829 -10.365 1.00 0.00 H new ATOM 0 HB2 GLU A 19 2.030 -13.901 -12.783 1.00 0.00 H new ATOM 0 HB3 GLU A 19 0.650 -14.889 -12.346 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -0.536 -13.063 -11.664 1.00 0.00 H new ATOM 0 HG3 GLU A 19 0.763 -12.540 -10.611 1.00 0.00 H new ATOM 351 N CYS A 20 0.891 -16.304 -9.511 1.00 0.00 N ATOM 352 CA CYS A 20 -0.047 -16.824 -8.526 1.00 0.00 C ATOM 353 C CYS A 20 0.603 -16.888 -7.150 1.00 0.00 C ATOM 354 O CYS A 20 0.030 -16.436 -6.157 1.00 0.00 O ATOM 355 CB CYS A 20 -0.504 -18.221 -8.945 1.00 0.00 C ATOM 356 SG CYS A 20 -2.142 -18.551 -8.253 1.00 0.00 S ATOM 0 H CYS A 20 1.382 -17.020 -10.046 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.907 -16.157 -8.473 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -0.535 -18.295 -10.032 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.208 -18.969 -8.595 1.00 0.00 H new ATOM 361 N LEU A 21 1.804 -17.447 -7.103 1.00 0.00 N ATOM 362 CA LEU A 21 2.532 -17.564 -5.848 1.00 0.00 C ATOM 363 C LEU A 21 2.906 -16.182 -5.324 1.00 0.00 C ATOM 364 O LEU A 21 3.269 -16.023 -4.159 1.00 0.00 O ATOM 365 CB LEU A 21 3.801 -18.389 -6.067 1.00 0.00 C ATOM 366 CG LEU A 21 4.302 -18.932 -4.729 1.00 0.00 C ATOM 367 CD1 LEU A 21 3.463 -20.144 -4.315 1.00 0.00 C ATOM 368 CD2 LEU A 21 5.767 -19.347 -4.877 1.00 0.00 C ATOM 0 H LEU A 21 2.293 -17.825 -7.915 1.00 0.00 H new ATOM 0 HA LEU A 21 1.895 -18.060 -5.115 1.00 0.00 H new ATOM 0 HB2 LEU A 21 3.597 -19.213 -6.751 1.00 0.00 H new ATOM 0 HB3 LEU A 21 4.571 -17.773 -6.531 1.00 0.00 H new ATOM 0 HG LEU A 21 4.213 -18.161 -3.964 1.00 0.00 H new ATOM 0 HD11 LEU A 21 3.824 -20.528 -3.361 1.00 0.00 H new ATOM 0 HD12 LEU A 21 2.419 -19.847 -4.215 1.00 0.00 H new ATOM 0 HD13 LEU A 21 3.548 -20.922 -5.074 1.00 0.00 H new ATOM 0 HD21 LEU A 21 6.133 -19.736 -3.927 1.00 0.00 H new ATOM 0 HD22 LEU A 21 5.851 -20.119 -5.641 1.00 0.00 H new ATOM 0 HD23 LEU A 21 6.363 -18.482 -5.168 1.00 0.00 H new ATOM 380 N LYS A 22 2.812 -15.187 -6.198 1.00 0.00 N ATOM 381 CA LYS A 22 3.138 -13.818 -5.824 1.00 0.00 C ATOM 382 C LYS A 22 2.055 -13.241 -4.918 1.00 0.00 C ATOM 383 O LYS A 22 2.350 -12.541 -3.949 1.00 0.00 O ATOM 384 CB LYS A 22 3.271 -12.954 -7.079 1.00 0.00 C ATOM 385 CG LYS A 22 3.693 -11.538 -6.684 1.00 0.00 C ATOM 386 CD LYS A 22 3.943 -10.710 -7.946 1.00 0.00 C ATOM 387 CE LYS A 22 4.046 -9.229 -7.578 1.00 0.00 C ATOM 388 NZ LYS A 22 2.760 -8.548 -7.898 1.00 0.00 N ATOM 0 H LYS A 22 2.514 -15.303 -7.167 1.00 0.00 H new ATOM 0 HA LYS A 22 4.085 -13.821 -5.284 1.00 0.00 H new ATOM 0 HB2 LYS A 22 4.007 -13.388 -7.756 1.00 0.00 H new ATOM 0 HB3 LYS A 22 2.323 -12.925 -7.615 1.00 0.00 H new ATOM 0 HG2 LYS A 22 2.917 -11.071 -6.078 1.00 0.00 H new ATOM 0 HG3 LYS A 22 4.596 -11.573 -6.074 1.00 0.00 H new ATOM 0 HD2 LYS A 22 4.861 -11.039 -8.432 1.00 0.00 H new ATOM 0 HD3 LYS A 22 3.133 -10.862 -8.659 1.00 0.00 H new ATOM 0 HE2 LYS A 22 4.273 -9.122 -6.517 1.00 0.00 H new ATOM 0 HE3 LYS A 22 4.864 -8.763 -8.128 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 2.829 -7.541 -7.648 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 2.562 -8.640 -8.915 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 1.990 -8.988 -7.355 1.00 0.00 H new ATOM 402 N ALA A 23 0.801 -13.542 -5.242 1.00 0.00 N ATOM 403 CA ALA A 23 -0.322 -13.050 -4.453 1.00 0.00 C ATOM 404 C ALA A 23 -0.228 -13.550 -3.015 1.00 0.00 C ATOM 405 O ALA A 23 -0.416 -12.786 -2.067 1.00 0.00 O ATOM 406 CB ALA A 23 -1.640 -13.520 -5.073 1.00 0.00 C ATOM 0 H ALA A 23 0.539 -14.120 -6.040 1.00 0.00 H new ATOM 0 HA ALA A 23 -0.289 -11.961 -4.449 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -2.475 -13.149 -4.478 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -1.721 -13.137 -6.090 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -1.665 -14.610 -5.093 1.00 0.00 H new ATOM 412 N CYS A 24 0.060 -14.838 -2.857 1.00 0.00 N ATOM 413 CA CYS A 24 0.171 -15.429 -1.528 1.00 0.00 C ATOM 414 C CYS A 24 0.973 -14.524 -0.598 1.00 0.00 C ATOM 415 O CYS A 24 0.577 -14.286 0.543 1.00 0.00 O ATOM 416 CB CYS A 24 0.840 -16.800 -1.619 1.00 0.00 C ATOM 417 SG CYS A 24 -0.408 -18.089 -1.382 1.00 0.00 S ATOM 0 H CYS A 24 0.220 -15.488 -3.626 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.833 -15.544 -1.120 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.323 -16.919 -2.589 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.619 -16.888 -0.862 1.00 0.00 H new ATOM 422 N ALA A 25 2.099 -14.020 -1.089 1.00 0.00 N ATOM 423 CA ALA A 25 2.940 -13.142 -0.283 1.00 0.00 C ATOM 424 C ALA A 25 2.225 -11.822 -0.016 1.00 0.00 C ATOM 425 O ALA A 25 2.516 -11.133 0.962 1.00 0.00 O ATOM 426 CB ALA A 25 4.263 -12.872 -1.003 1.00 0.00 C ATOM 0 H ALA A 25 2.448 -14.201 -2.030 1.00 0.00 H new ATOM 0 HA ALA A 25 3.143 -13.635 0.668 1.00 0.00 H new ATOM 0 HB1 ALA A 25 4.882 -12.216 -0.392 1.00 0.00 H new ATOM 0 HB2 ALA A 25 4.786 -13.814 -1.169 1.00 0.00 H new ATOM 0 HB3 ALA A 25 4.064 -12.394 -1.962 1.00 0.00 H new ATOM 432 N THR A 26 1.287 -11.477 -0.892 1.00 0.00 N ATOM 433 CA THR A 26 0.534 -10.237 -0.739 1.00 0.00 C ATOM 434 C THR A 26 -0.518 -10.384 0.356 1.00 0.00 C ATOM 435 O THR A 26 -1.074 -9.394 0.833 1.00 0.00 O ATOM 436 CB THR A 26 -0.149 -9.873 -2.060 1.00 0.00 C ATOM 437 OG1 THR A 26 0.797 -9.951 -3.119 1.00 0.00 O ATOM 438 CG2 THR A 26 -0.704 -8.451 -1.972 1.00 0.00 C ATOM 0 H THR A 26 1.031 -12.033 -1.708 1.00 0.00 H new ATOM 0 HA THR A 26 1.227 -9.444 -0.459 1.00 0.00 H new ATOM 0 HB THR A 26 -0.966 -10.569 -2.252 1.00 0.00 H new ATOM 0 HG1 THR A 26 0.360 -9.720 -3.965 1.00 0.00 H new ATOM 0 HG21 THR A 26 -1.190 -8.191 -2.912 1.00 0.00 H new ATOM 0 HG22 THR A 26 -1.429 -8.393 -1.160 1.00 0.00 H new ATOM 0 HG23 THR A 26 0.111 -7.753 -1.781 1.00 0.00 H new ATOM 543 N ARG A 35 6.347 -15.599 6.145 1.00 0.00 N ATOM 544 CA ARG A 35 4.976 -15.318 5.732 1.00 0.00 C ATOM 545 C ARG A 35 4.504 -16.396 4.766 1.00 0.00 C ATOM 546 O ARG A 35 3.316 -16.700 4.685 1.00 0.00 O ATOM 547 CB ARG A 35 4.881 -13.952 5.049 1.00 0.00 C ATOM 548 CG ARG A 35 4.422 -12.904 6.067 1.00 0.00 C ATOM 549 CD ARG A 35 4.970 -11.530 5.678 1.00 0.00 C ATOM 550 NE ARG A 35 4.853 -10.606 6.800 1.00 0.00 N ATOM 551 CZ ARG A 35 3.665 -10.210 7.244 1.00 0.00 C ATOM 552 NH1 ARG A 35 3.588 -9.384 8.251 1.00 0.00 N ATOM 553 NH2 ARG A 35 2.575 -10.648 6.676 1.00 0.00 N ATOM 0 HA ARG A 35 4.344 -15.309 6.620 1.00 0.00 H new ATOM 0 HB2 ARG A 35 5.850 -13.672 4.635 1.00 0.00 H new ATOM 0 HB3 ARG A 35 4.179 -13.998 4.216 1.00 0.00 H new ATOM 0 HG2 ARG A 35 3.333 -12.874 6.106 1.00 0.00 H new ATOM 0 HG3 ARG A 35 4.769 -13.175 7.064 1.00 0.00 H new ATOM 0 HD2 ARG A 35 6.014 -11.618 5.377 1.00 0.00 H new ATOM 0 HD3 ARG A 35 4.423 -11.142 4.819 1.00 0.00 H new ATOM 0 HE ARG A 35 5.698 -10.257 7.252 1.00 0.00 H new ATOM 0 HH11 ARG A 35 4.440 -9.043 8.697 1.00 0.00 H new ATOM 0 HH12 ARG A 35 2.676 -9.080 8.592 1.00 0.00 H new ATOM 0 HH21 ARG A 35 2.634 -11.295 5.890 1.00 0.00 H new ATOM 0 HH22 ARG A 35 1.664 -10.343 7.018 1.00 0.00 H new ATOM 567 N ILE A 36 5.455 -16.976 4.039 1.00 0.00 N ATOM 568 CA ILE A 36 5.142 -18.028 3.082 1.00 0.00 C ATOM 569 C ILE A 36 6.269 -19.052 3.031 1.00 0.00 C ATOM 570 O ILE A 36 6.056 -20.236 3.270 1.00 0.00 O ATOM 571 CB ILE A 36 4.939 -17.442 1.681 1.00 0.00 C ATOM 572 CG1 ILE A 36 4.386 -16.016 1.778 1.00 0.00 C ATOM 573 CG2 ILE A 36 3.951 -18.316 0.907 1.00 0.00 C ATOM 574 CD1 ILE A 36 2.927 -16.059 2.240 1.00 0.00 C ATOM 0 H ILE A 36 6.445 -16.735 4.095 1.00 0.00 H new ATOM 0 HA ILE A 36 4.221 -18.513 3.407 1.00 0.00 H new ATOM 0 HB ILE A 36 5.898 -17.416 1.164 1.00 0.00 H new ATOM 0 HG12 ILE A 36 4.982 -15.431 2.478 1.00 0.00 H new ATOM 0 HG13 ILE A 36 4.456 -15.522 0.809 1.00 0.00 H new ATOM 0 HG21 ILE A 36 3.804 -17.903 -0.091 1.00 0.00 H new ATOM 0 HG22 ILE A 36 4.347 -19.328 0.825 1.00 0.00 H new ATOM 0 HG23 ILE A 36 2.997 -18.341 1.434 1.00 0.00 H new ATOM 0 HD11 ILE A 36 2.537 -15.044 2.308 1.00 0.00 H new ATOM 0 HD12 ILE A 36 2.335 -16.628 1.523 1.00 0.00 H new ATOM 0 HD13 ILE A 36 2.869 -16.536 3.218 1.00 0.00 H new ATOM 586 N GLN A 37 7.469 -18.587 2.718 1.00 0.00 N ATOM 587 CA GLN A 37 8.623 -19.473 2.634 1.00 0.00 C ATOM 588 C GLN A 37 8.462 -20.467 1.484 1.00 0.00 C ATOM 589 O GLN A 37 9.367 -20.624 0.664 1.00 0.00 O ATOM 590 CB GLN A 37 8.800 -20.232 3.949 1.00 0.00 C ATOM 591 CG GLN A 37 10.282 -20.248 4.327 1.00 0.00 C ATOM 592 CD GLN A 37 11.086 -20.976 3.255 1.00 0.00 C ATOM 593 OE1 GLN A 37 10.635 -21.989 2.720 1.00 0.00 O ATOM 594 NE2 GLN A 37 12.257 -20.516 2.906 1.00 0.00 N ATOM 0 H GLN A 37 7.670 -17.607 2.519 1.00 0.00 H new ATOM 0 HA GLN A 37 9.507 -18.863 2.447 1.00 0.00 H new ATOM 0 HB2 GLN A 37 8.217 -19.757 4.738 1.00 0.00 H new ATOM 0 HB3 GLN A 37 8.428 -21.251 3.847 1.00 0.00 H new ATOM 0 HG2 GLN A 37 10.649 -19.227 4.438 1.00 0.00 H new ATOM 0 HG3 GLN A 37 10.415 -20.741 5.290 1.00 0.00 H new ATOM 0 HE21 GLN A 37 12.628 -19.677 3.351 1.00 0.00 H new ATOM 0 HE22 GLN A 37 12.800 -20.996 2.189 1.00 0.00 H new ATOM 603 N GLU A 38 7.313 -21.140 1.423 1.00 0.00 N ATOM 604 CA GLU A 38 7.071 -22.111 0.364 1.00 0.00 C ATOM 605 C GLU A 38 5.580 -22.278 0.117 1.00 0.00 C ATOM 606 O GLU A 38 4.769 -22.134 1.032 1.00 0.00 O ATOM 607 CB GLU A 38 7.673 -23.462 0.747 1.00 0.00 C ATOM 608 CG GLU A 38 6.896 -24.053 1.927 1.00 0.00 C ATOM 609 CD GLU A 38 7.552 -25.351 2.385 1.00 0.00 C ATOM 610 OE1 GLU A 38 8.655 -25.284 2.901 1.00 0.00 O ATOM 611 OE2 GLU A 38 6.944 -26.394 2.212 1.00 0.00 O ATOM 0 H GLU A 38 6.546 -21.031 2.087 1.00 0.00 H new ATOM 0 HA GLU A 38 7.542 -21.744 -0.548 1.00 0.00 H new ATOM 0 HB2 GLU A 38 7.636 -24.143 -0.104 1.00 0.00 H new ATOM 0 HB3 GLU A 38 8.723 -23.342 1.013 1.00 0.00 H new ATOM 0 HG2 GLU A 38 6.870 -23.339 2.750 1.00 0.00 H new ATOM 0 HG3 GLU A 38 5.863 -24.241 1.635 1.00 0.00 H new ATOM 618 N GLY A 39 5.224 -22.587 -1.123 1.00 0.00 N ATOM 619 CA GLY A 39 3.824 -22.775 -1.469 1.00 0.00 C ATOM 620 C GLY A 39 3.663 -23.500 -2.800 1.00 0.00 C ATOM 621 O GLY A 39 4.608 -23.611 -3.583 1.00 0.00 O ATOM 0 H GLY A 39 5.877 -22.711 -1.897 1.00 0.00 H new ATOM 0 HA2 GLY A 39 3.328 -23.344 -0.683 1.00 0.00 H new ATOM 0 HA3 GLY A 39 3.329 -21.805 -1.521 1.00 0.00 H new ATOM 625 N LYS A 40 2.451 -23.989 -3.045 1.00 0.00 N ATOM 626 CA LYS A 40 2.148 -24.707 -4.277 1.00 0.00 C ATOM 627 C LYS A 40 1.062 -23.971 -5.063 1.00 0.00 C ATOM 628 O LYS A 40 -0.089 -23.921 -4.629 1.00 0.00 O ATOM 629 CB LYS A 40 1.652 -26.115 -3.941 1.00 0.00 C ATOM 630 CG LYS A 40 2.802 -27.116 -4.070 1.00 0.00 C ATOM 631 CD LYS A 40 2.331 -28.492 -3.599 1.00 0.00 C ATOM 632 CE LYS A 40 1.609 -29.204 -4.744 1.00 0.00 C ATOM 633 NZ LYS A 40 2.491 -29.230 -5.945 1.00 0.00 N ATOM 0 H LYS A 40 1.662 -23.900 -2.405 1.00 0.00 H new ATOM 0 HA LYS A 40 3.054 -24.766 -4.881 1.00 0.00 H new ATOM 0 HB2 LYS A 40 1.251 -26.137 -2.928 1.00 0.00 H new ATOM 0 HB3 LYS A 40 0.839 -26.393 -4.611 1.00 0.00 H new ATOM 0 HG2 LYS A 40 3.138 -27.169 -5.105 1.00 0.00 H new ATOM 0 HG3 LYS A 40 3.654 -26.787 -3.475 1.00 0.00 H new ATOM 0 HD2 LYS A 40 3.183 -29.086 -3.267 1.00 0.00 H new ATOM 0 HD3 LYS A 40 1.663 -28.387 -2.744 1.00 0.00 H new ATOM 0 HE2 LYS A 40 1.349 -30.220 -4.448 1.00 0.00 H new ATOM 0 HE3 LYS A 40 0.676 -28.690 -4.975 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 2.295 -30.086 -6.501 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 2.308 -28.389 -6.528 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 3.487 -29.233 -5.645 1.00 0.00 H new ATOM 647 N PRO A 41 1.386 -23.409 -6.202 1.00 0.00 N ATOM 648 CA PRO A 41 0.405 -22.681 -7.041 1.00 0.00 C ATOM 649 C PRO A 41 -0.192 -23.559 -8.135 1.00 0.00 C ATOM 650 O PRO A 41 0.322 -24.635 -8.439 1.00 0.00 O ATOM 651 CB PRO A 41 1.272 -21.599 -7.664 1.00 0.00 C ATOM 652 CG PRO A 41 2.586 -22.273 -7.894 1.00 0.00 C ATOM 653 CD PRO A 41 2.722 -23.367 -6.820 1.00 0.00 C ATOM 0 HA PRO A 41 -0.450 -22.320 -6.470 1.00 0.00 H new ATOM 0 HB2 PRO A 41 0.843 -21.232 -8.597 1.00 0.00 H new ATOM 0 HB3 PRO A 41 1.375 -20.740 -7.001 1.00 0.00 H new ATOM 0 HG2 PRO A 41 2.628 -22.706 -8.893 1.00 0.00 H new ATOM 0 HG3 PRO A 41 3.405 -21.557 -7.822 1.00 0.00 H new ATOM 0 HD2 PRO A 41 2.992 -24.328 -7.258 1.00 0.00 H new ATOM 0 HD3 PRO A 41 3.494 -23.120 -6.091 1.00 0.00 H new ATOM 661 N GLY A 42 -1.283 -23.083 -8.715 1.00 0.00 N ATOM 662 CA GLY A 42 -1.965 -23.817 -9.776 1.00 0.00 C ATOM 663 C GLY A 42 -2.950 -22.917 -10.515 1.00 0.00 C ATOM 664 O GLY A 42 -3.276 -21.826 -10.052 1.00 0.00 O ATOM 0 H GLY A 42 -1.717 -22.193 -8.471 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -1.232 -24.214 -10.478 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -2.494 -24.670 -9.351 1.00 0.00 H new ATOM 668 N PHE A 43 -3.419 -23.377 -11.668 1.00 0.00 N ATOM 669 CA PHE A 43 -4.368 -22.596 -12.452 1.00 0.00 C ATOM 670 C PHE A 43 -5.741 -22.602 -11.784 1.00 0.00 C ATOM 671 O PHE A 43 -6.237 -23.652 -11.378 1.00 0.00 O ATOM 672 CB PHE A 43 -4.487 -23.174 -13.864 1.00 0.00 C ATOM 673 CG PHE A 43 -3.272 -24.015 -14.168 1.00 0.00 C ATOM 674 CD1 PHE A 43 -2.189 -23.456 -14.856 1.00 0.00 C ATOM 675 CD2 PHE A 43 -3.227 -25.354 -13.760 1.00 0.00 C ATOM 676 CE1 PHE A 43 -1.060 -24.236 -15.137 1.00 0.00 C ATOM 677 CE2 PHE A 43 -2.099 -26.134 -14.041 1.00 0.00 C ATOM 678 CZ PHE A 43 -1.016 -25.575 -14.730 1.00 0.00 C ATOM 0 H PHE A 43 -3.162 -24.275 -12.077 1.00 0.00 H new ATOM 0 HA PHE A 43 -4.004 -21.570 -12.511 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -5.390 -23.778 -13.946 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -4.576 -22.368 -14.592 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -2.224 -22.423 -15.170 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -4.063 -25.785 -13.229 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -0.224 -23.805 -15.667 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -2.064 -27.167 -13.726 1.00 0.00 H new ATOM 0 HZ PHE A 43 -0.146 -26.177 -14.948 1.00 0.00 H new ATOM 688 N PHE A 44 -6.351 -21.424 -11.676 1.00 0.00 N ATOM 689 CA PHE A 44 -7.670 -21.309 -11.060 1.00 0.00 C ATOM 690 C PHE A 44 -7.630 -21.741 -9.600 1.00 0.00 C ATOM 691 O PHE A 44 -8.571 -22.354 -9.100 1.00 0.00 O ATOM 692 CB PHE A 44 -8.674 -22.167 -11.823 1.00 0.00 C ATOM 693 CG PHE A 44 -10.027 -22.078 -11.161 1.00 0.00 C ATOM 694 CD1 PHE A 44 -10.663 -20.838 -11.027 1.00 0.00 C ATOM 695 CD2 PHE A 44 -10.647 -23.238 -10.682 1.00 0.00 C ATOM 696 CE1 PHE A 44 -11.919 -20.759 -10.413 1.00 0.00 C ATOM 697 CE2 PHE A 44 -11.903 -23.159 -10.069 1.00 0.00 C ATOM 698 CZ PHE A 44 -12.539 -21.919 -9.934 1.00 0.00 C ATOM 0 H PHE A 44 -5.957 -20.542 -12.004 1.00 0.00 H new ATOM 0 HA PHE A 44 -7.977 -20.264 -11.101 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -8.742 -21.831 -12.858 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -8.337 -23.203 -11.846 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -10.185 -19.943 -11.397 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -10.156 -24.194 -10.785 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -12.410 -19.803 -10.309 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -12.381 -24.054 -9.700 1.00 0.00 H new ATOM 0 HZ PHE A 44 -13.508 -21.858 -9.460 1.00 0.00 H new ATOM 708 N LYS A 45 -6.539 -21.398 -8.927 1.00 0.00 N ATOM 709 CA LYS A 45 -6.363 -21.728 -7.515 1.00 0.00 C ATOM 710 C LYS A 45 -4.884 -21.751 -7.151 1.00 0.00 C ATOM 711 O LYS A 45 -4.023 -21.929 -8.009 1.00 0.00 O ATOM 712 CB LYS A 45 -6.969 -23.091 -7.183 1.00 0.00 C ATOM 713 CG LYS A 45 -6.595 -24.105 -8.262 1.00 0.00 C ATOM 714 CD LYS A 45 -6.262 -25.446 -7.602 1.00 0.00 C ATOM 715 CE LYS A 45 -5.702 -26.411 -8.650 1.00 0.00 C ATOM 716 NZ LYS A 45 -6.716 -26.628 -9.719 1.00 0.00 N ATOM 0 H LYS A 45 -5.757 -20.888 -9.338 1.00 0.00 H new ATOM 0 HA LYS A 45 -6.876 -20.958 -6.938 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -6.609 -23.431 -6.212 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -8.053 -23.008 -7.110 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -7.420 -24.227 -8.964 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -5.740 -23.746 -8.834 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -5.535 -25.299 -6.804 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -7.156 -25.869 -7.145 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -4.786 -26.006 -9.080 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -5.442 -27.361 -8.183 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -6.751 -27.638 -9.964 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -7.650 -26.321 -9.379 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -6.456 -26.076 -10.561 1.00 0.00 H new ATOM 730 N CYS A 46 -4.598 -21.579 -5.870 1.00 0.00 N ATOM 731 CA CYS A 46 -3.218 -21.587 -5.400 1.00 0.00 C ATOM 732 C CYS A 46 -3.165 -21.717 -3.884 1.00 0.00 C ATOM 733 O CYS A 46 -3.765 -20.920 -3.164 1.00 0.00 O ATOM 734 CB CYS A 46 -2.514 -20.301 -5.823 1.00 0.00 C ATOM 735 SG CYS A 46 -2.005 -20.439 -7.551 1.00 0.00 S ATOM 0 H CYS A 46 -5.296 -21.433 -5.140 1.00 0.00 H new ATOM 0 HA CYS A 46 -2.712 -22.444 -5.845 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -3.181 -19.449 -5.696 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -1.645 -20.123 -5.189 1.00 0.00 H new ATOM 740 N THR A 47 -2.439 -22.722 -3.407 1.00 0.00 N ATOM 741 CA THR A 47 -2.313 -22.938 -1.969 1.00 0.00 C ATOM 742 C THR A 47 -0.858 -22.820 -1.526 1.00 0.00 C ATOM 743 O THR A 47 0.027 -23.461 -2.092 1.00 0.00 O ATOM 744 CB THR A 47 -2.853 -24.318 -1.593 1.00 0.00 C ATOM 745 OG1 THR A 47 -2.273 -25.302 -2.441 1.00 0.00 O ATOM 746 CG2 THR A 47 -4.373 -24.334 -1.749 1.00 0.00 C ATOM 0 H THR A 47 -1.934 -23.393 -3.986 1.00 0.00 H new ATOM 0 HA THR A 47 -2.896 -22.170 -1.460 1.00 0.00 H new ATOM 0 HB THR A 47 -2.596 -24.538 -0.557 1.00 0.00 H new ATOM 0 HG1 THR A 47 -1.394 -24.994 -2.746 1.00 0.00 H new ATOM 0 HG21 THR A 47 -4.756 -25.319 -1.481 1.00 0.00 H new ATOM 0 HG22 THR A 47 -4.814 -23.582 -1.094 1.00 0.00 H new ATOM 0 HG23 THR A 47 -4.635 -24.113 -2.784 1.00 0.00 H new ATOM 754 N CYS A 48 -0.623 -21.996 -0.508 1.00 0.00 N ATOM 755 CA CYS A 48 0.728 -21.801 0.011 1.00 0.00 C ATOM 756 C CYS A 48 0.765 -22.063 1.512 1.00 0.00 C ATOM 757 O CYS A 48 -0.277 -22.123 2.166 1.00 0.00 O ATOM 758 CB CYS A 48 1.204 -20.374 -0.263 1.00 0.00 C ATOM 759 SG CYS A 48 0.547 -19.807 -1.848 1.00 0.00 S ATOM 0 H CYS A 48 -1.344 -21.456 -0.029 1.00 0.00 H new ATOM 0 HA CYS A 48 1.389 -22.505 -0.494 1.00 0.00 H new ATOM 0 HB2 CYS A 48 0.874 -19.711 0.537 1.00 0.00 H new ATOM 0 HB3 CYS A 48 2.293 -20.340 -0.277 1.00 0.00 H new ATOM 764 N TYR A 49 1.969 -22.215 2.057 1.00 0.00 N ATOM 765 CA TYR A 49 2.117 -22.465 3.485 1.00 0.00 C ATOM 766 C TYR A 49 3.290 -21.667 4.034 1.00 0.00 C ATOM 767 O TYR A 49 4.296 -21.496 3.353 1.00 0.00 O ATOM 768 CB TYR A 49 2.350 -23.956 3.731 1.00 0.00 C ATOM 769 CG TYR A 49 1.322 -24.754 2.965 1.00 0.00 C ATOM 770 CD1 TYR A 49 0.065 -25.001 3.528 1.00 0.00 C ATOM 771 CD2 TYR A 49 1.625 -25.242 1.689 1.00 0.00 C ATOM 772 CE1 TYR A 49 -0.890 -25.738 2.815 1.00 0.00 C ATOM 773 CE2 TYR A 49 0.672 -25.979 0.976 1.00 0.00 C ATOM 774 CZ TYR A 49 -0.585 -26.227 1.538 1.00 0.00 C ATOM 775 OH TYR A 49 -1.525 -26.950 0.834 1.00 0.00 O ATOM 0 H TYR A 49 2.846 -22.170 1.538 1.00 0.00 H new ATOM 0 HA TYR A 49 1.204 -22.155 3.994 1.00 0.00 H new ATOM 0 HB2 TYR A 49 3.355 -24.236 3.414 1.00 0.00 H new ATOM 0 HB3 TYR A 49 2.279 -24.176 4.796 1.00 0.00 H new ATOM 0 HD1 TYR A 49 -0.169 -24.623 4.512 1.00 0.00 H new ATOM 0 HD2 TYR A 49 2.595 -25.050 1.254 1.00 0.00 H new ATOM 0 HE1 TYR A 49 -1.860 -25.929 3.249 1.00 0.00 H new ATOM 0 HE2 TYR A 49 0.907 -26.356 -0.008 1.00 0.00 H new ATOM 0 HH TYR A 49 -1.153 -27.213 -0.033 1.00 0.00 H new ATOM 785 N PHE A 50 3.156 -21.179 5.262 1.00 0.00 N ATOM 786 CA PHE A 50 4.222 -20.396 5.873 1.00 0.00 C ATOM 787 C PHE A 50 5.045 -21.266 6.819 1.00 0.00 C ATOM 788 O PHE A 50 4.649 -21.513 7.958 1.00 0.00 O ATOM 789 CB PHE A 50 3.625 -19.208 6.636 1.00 0.00 C ATOM 790 CG PHE A 50 4.679 -18.518 7.482 1.00 0.00 C ATOM 791 CD1 PHE A 50 4.278 -17.704 8.547 1.00 0.00 C ATOM 792 CD2 PHE A 50 6.048 -18.684 7.208 1.00 0.00 C ATOM 793 CE1 PHE A 50 5.236 -17.059 9.339 1.00 0.00 C ATOM 794 CE2 PHE A 50 7.002 -18.039 8.001 1.00 0.00 C ATOM 795 CZ PHE A 50 6.597 -17.228 9.066 1.00 0.00 C ATOM 0 H PHE A 50 2.331 -21.309 5.847 1.00 0.00 H new ATOM 0 HA PHE A 50 4.877 -20.022 5.087 1.00 0.00 H new ATOM 0 HB2 PHE A 50 3.197 -18.496 5.930 1.00 0.00 H new ATOM 0 HB3 PHE A 50 2.811 -19.553 7.273 1.00 0.00 H new ATOM 0 HD1 PHE A 50 3.227 -17.573 8.759 1.00 0.00 H new ATOM 0 HD2 PHE A 50 6.363 -19.309 6.386 1.00 0.00 H new ATOM 0 HE1 PHE A 50 4.924 -16.431 10.160 1.00 0.00 H new ATOM 0 HE2 PHE A 50 8.054 -18.167 7.791 1.00 0.00 H new ATOM 0 HZ PHE A 50 7.336 -16.732 9.678 1.00 0.00 H new ATOM 805 N THR A 51 6.193 -21.725 6.331 1.00 0.00 N ATOM 806 CA THR A 51 7.073 -22.570 7.132 1.00 0.00 C ATOM 807 C THR A 51 7.473 -21.862 8.417 1.00 0.00 C ATOM 808 O THR A 51 8.579 -21.336 8.534 1.00 0.00 O ATOM 809 CB THR A 51 8.327 -22.931 6.332 1.00 0.00 C ATOM 810 OG1 THR A 51 7.954 -23.303 5.012 1.00 0.00 O ATOM 811 CG2 THR A 51 9.055 -24.095 7.006 1.00 0.00 C ATOM 0 H THR A 51 6.535 -21.528 5.390 1.00 0.00 H new ATOM 0 HA THR A 51 6.533 -23.482 7.387 1.00 0.00 H new ATOM 0 HB THR A 51 8.991 -22.068 6.294 1.00 0.00 H new ATOM 0 HG1 THR A 51 8.503 -24.059 4.718 1.00 0.00 H new ATOM 0 HG21 THR A 51 9.947 -24.348 6.432 1.00 0.00 H new ATOM 0 HG22 THR A 51 9.343 -23.807 8.017 1.00 0.00 H new ATOM 0 HG23 THR A 51 8.394 -24.961 7.050 1.00 0.00 H new ATOM 819 N THR A 52 6.562 -21.862 9.379 1.00 0.00 N ATOM 820 CA THR A 52 6.815 -21.227 10.661 1.00 0.00 C ATOM 821 C THR A 52 6.799 -22.263 11.774 1.00 0.00 C ATOM 822 O THR A 52 7.361 -23.350 11.638 1.00 0.00 O ATOM 823 CB THR A 52 5.748 -20.164 10.932 1.00 0.00 C ATOM 824 OG1 THR A 52 5.364 -19.563 9.704 1.00 0.00 O ATOM 825 CG2 THR A 52 6.310 -19.095 11.868 1.00 0.00 C ATOM 0 H THR A 52 5.642 -22.295 9.295 1.00 0.00 H new ATOM 0 HA THR A 52 7.797 -20.755 10.631 1.00 0.00 H new ATOM 0 HB THR A 52 4.881 -20.631 11.400 1.00 0.00 H new ATOM 0 HG1 THR A 52 5.788 -18.683 9.624 1.00 0.00 H new ATOM 0 HG21 THR A 52 5.547 -18.340 12.058 1.00 0.00 H new ATOM 0 HG22 THR A 52 6.607 -19.556 12.810 1.00 0.00 H new ATOM 0 HG23 THR A 52 7.177 -18.625 11.404 1.00 0.00 H new