USER MOD reduce.3.24.130724 H: found=0, std=0, add=385, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 386 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 24 THR OG1 : rot 35:sc= 0.612 USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 58 THR OG1 : rot 107:sc= 1.14 USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD Single : A 63 GLN : amide:sc= 0 X(o=0,f=-0.0024) USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 67 GLN : amide:sc= 0 K(o=0,f=-1.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 24 -17.470 -3.429 6.910 1.00 0.00 N ATOM 2 CA THR A 24 -16.007 -3.535 7.175 1.00 0.00 C ATOM 3 C THR A 24 -15.254 -3.762 5.861 1.00 0.00 C ATOM 4 O THR A 24 -15.469 -4.748 5.185 1.00 0.00 O ATOM 5 CB THR A 24 -15.860 -4.746 8.096 1.00 0.00 C ATOM 6 OG1 THR A 24 -16.494 -5.871 7.503 1.00 0.00 O ATOM 7 CG2 THR A 24 -16.509 -4.443 9.447 1.00 0.00 C ATOM 0 HA THR A 24 -15.598 -2.631 7.626 1.00 0.00 H new ATOM 0 HB THR A 24 -14.802 -4.963 8.245 1.00 0.00 H new ATOM 0 HG1 THR A 24 -16.380 -5.836 6.530 1.00 0.00 H new ATOM 0 HG21 THR A 24 -16.404 -5.307 10.103 1.00 0.00 H new ATOM 0 HG22 THR A 24 -16.020 -3.581 9.901 1.00 0.00 H new ATOM 0 HG23 THR A 24 -17.567 -4.225 9.302 1.00 0.00 H new ATOM 15 N PRO A 25 -14.392 -2.834 5.544 1.00 0.00 N ATOM 16 CA PRO A 25 -13.634 -2.903 4.271 1.00 0.00 C ATOM 17 C PRO A 25 -12.497 -3.921 4.378 1.00 0.00 C ATOM 18 O PRO A 25 -11.356 -3.628 4.078 1.00 0.00 O ATOM 19 CB PRO A 25 -13.089 -1.487 4.103 1.00 0.00 C ATOM 20 CG PRO A 25 -12.995 -0.940 5.491 1.00 0.00 C ATOM 21 CD PRO A 25 -14.047 -1.639 6.314 1.00 0.00 C ATOM 0 HA PRO A 25 -14.243 -3.222 3.425 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -12.114 -1.495 3.615 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -13.750 -0.881 3.484 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -12.002 -1.113 5.907 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -13.158 0.138 5.492 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -13.667 -1.901 7.301 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -14.918 -1.002 6.466 1.00 0.00 H new ATOM 29 N VAL A 26 -12.801 -5.116 4.806 1.00 0.00 N ATOM 30 CA VAL A 26 -11.749 -6.170 4.893 1.00 0.00 C ATOM 31 C VAL A 26 -11.329 -6.621 3.492 1.00 0.00 C ATOM 32 O VAL A 26 -10.195 -6.994 3.264 1.00 0.00 O ATOM 33 CB VAL A 26 -12.410 -7.321 5.652 1.00 0.00 C ATOM 34 CG1 VAL A 26 -11.481 -8.536 5.650 1.00 0.00 C ATOM 35 CG2 VAL A 26 -12.678 -6.887 7.095 1.00 0.00 C ATOM 0 H VAL A 26 -13.733 -5.409 5.100 1.00 0.00 H new ATOM 0 HA VAL A 26 -10.847 -5.814 5.392 1.00 0.00 H new ATOM 0 HB VAL A 26 -13.350 -7.584 5.168 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -11.953 -9.356 6.191 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -11.287 -8.844 4.623 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -10.540 -8.275 6.135 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -13.149 -7.705 7.639 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -11.736 -6.625 7.577 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -13.340 -6.021 7.098 1.00 0.00 H new ATOM 45 N LEU A 27 -12.233 -6.589 2.552 1.00 0.00 N ATOM 46 CA LEU A 27 -11.894 -7.040 1.171 1.00 0.00 C ATOM 47 C LEU A 27 -10.728 -6.218 0.617 1.00 0.00 C ATOM 48 O LEU A 27 -9.906 -6.710 -0.131 1.00 0.00 O ATOM 49 CB LEU A 27 -13.160 -6.787 0.352 1.00 0.00 C ATOM 50 CG LEU A 27 -13.239 -7.798 -0.792 1.00 0.00 C ATOM 51 CD1 LEU A 27 -11.956 -7.732 -1.623 1.00 0.00 C ATOM 52 CD2 LEU A 27 -13.398 -9.207 -0.215 1.00 0.00 C ATOM 0 H LEU A 27 -13.193 -6.270 2.680 1.00 0.00 H new ATOM 0 HA LEU A 27 -11.589 -8.086 1.142 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -14.041 -6.873 0.989 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -13.152 -5.772 -0.046 1.00 0.00 H new ATOM 0 HG LEU A 27 -14.094 -7.563 -1.425 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -12.013 -8.453 -2.438 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -11.839 -6.729 -2.033 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -11.100 -7.967 -0.990 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -13.455 -9.929 -1.029 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -12.542 -9.440 0.418 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -14.311 -9.256 0.378 1.00 0.00 H new ATOM 64 N VAL A 28 -10.656 -4.967 0.977 1.00 0.00 N ATOM 65 CA VAL A 28 -9.574 -4.094 0.442 1.00 0.00 C ATOM 66 C VAL A 28 -8.198 -4.671 0.788 1.00 0.00 C ATOM 67 O VAL A 28 -7.254 -4.545 0.034 1.00 0.00 O ATOM 68 CB VAL A 28 -9.786 -2.750 1.136 1.00 0.00 C ATOM 69 CG1 VAL A 28 -11.274 -2.392 1.126 1.00 0.00 C ATOM 70 CG2 VAL A 28 -9.294 -2.845 2.582 1.00 0.00 C ATOM 0 H VAL A 28 -11.302 -4.510 1.621 1.00 0.00 H new ATOM 0 HA VAL A 28 -9.609 -4.007 -0.644 1.00 0.00 H new ATOM 0 HB VAL A 28 -9.227 -1.977 0.608 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -11.421 -1.433 1.622 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -11.625 -2.326 0.096 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -11.837 -3.163 1.653 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -9.444 -1.887 3.081 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -9.854 -3.619 3.107 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -8.233 -3.096 2.590 1.00 0.00 H new ATOM 80 N ILE A 29 -8.076 -5.301 1.925 1.00 0.00 N ATOM 81 CA ILE A 29 -6.757 -5.873 2.324 1.00 0.00 C ATOM 82 C ILE A 29 -6.343 -6.982 1.354 1.00 0.00 C ATOM 83 O ILE A 29 -5.186 -7.123 1.014 1.00 0.00 O ATOM 84 CB ILE A 29 -6.981 -6.440 3.724 1.00 0.00 C ATOM 85 CG1 ILE A 29 -7.382 -5.309 4.673 1.00 0.00 C ATOM 86 CG2 ILE A 29 -5.690 -7.088 4.225 1.00 0.00 C ATOM 87 CD1 ILE A 29 -6.320 -4.207 4.633 1.00 0.00 C ATOM 0 H ILE A 29 -8.832 -5.445 2.595 1.00 0.00 H new ATOM 0 HA ILE A 29 -5.962 -5.128 2.308 1.00 0.00 H new ATOM 0 HB ILE A 29 -7.774 -7.187 3.690 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -8.352 -4.904 4.384 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -7.486 -5.692 5.688 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -5.850 -7.493 5.224 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -5.401 -7.893 3.549 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -4.897 -6.341 4.259 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -6.606 -3.401 5.309 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -5.359 -4.617 4.943 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -6.238 -3.817 3.618 1.00 0.00 H new ATOM 99 N LEU A 30 -7.281 -7.773 0.911 1.00 0.00 N ATOM 100 CA LEU A 30 -6.942 -8.879 -0.031 1.00 0.00 C ATOM 101 C LEU A 30 -6.361 -8.316 -1.331 1.00 0.00 C ATOM 102 O LEU A 30 -5.391 -8.823 -1.860 1.00 0.00 O ATOM 103 CB LEU A 30 -8.273 -9.581 -0.301 1.00 0.00 C ATOM 104 CG LEU A 30 -8.033 -10.815 -1.169 1.00 0.00 C ATOM 105 CD1 LEU A 30 -7.344 -11.898 -0.336 1.00 0.00 C ATOM 106 CD2 LEU A 30 -9.375 -11.343 -1.678 1.00 0.00 C ATOM 0 H LEU A 30 -8.268 -7.702 1.160 1.00 0.00 H new ATOM 0 HA LEU A 30 -6.193 -9.556 0.380 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -8.741 -9.871 0.640 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -8.960 -8.899 -0.802 1.00 0.00 H new ATOM 0 HG LEU A 30 -7.399 -10.549 -2.015 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -7.172 -12.779 -0.955 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -6.390 -11.522 0.032 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -7.979 -12.166 0.509 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -9.208 -12.224 -2.298 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -10.006 -11.610 -0.830 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -9.869 -10.572 -2.269 1.00 0.00 H new ATOM 118 N LEU A 31 -6.945 -7.271 -1.851 1.00 0.00 N ATOM 119 CA LEU A 31 -6.420 -6.672 -3.112 1.00 0.00 C ATOM 120 C LEU A 31 -5.001 -6.138 -2.897 1.00 0.00 C ATOM 121 O LEU A 31 -4.127 -6.323 -3.721 1.00 0.00 O ATOM 122 CB LEU A 31 -7.383 -5.531 -3.436 1.00 0.00 C ATOM 123 CG LEU A 31 -7.459 -5.346 -4.952 1.00 0.00 C ATOM 124 CD1 LEU A 31 -6.046 -5.275 -5.532 1.00 0.00 C ATOM 125 CD2 LEU A 31 -8.205 -6.530 -5.571 1.00 0.00 C ATOM 0 H LEU A 31 -7.763 -6.806 -1.457 1.00 0.00 H new ATOM 0 HA LEU A 31 -6.362 -7.399 -3.922 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -8.373 -5.751 -3.035 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -7.045 -4.609 -2.963 1.00 0.00 H new ATOM 0 HG LEU A 31 -7.989 -4.421 -5.178 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -6.102 -5.143 -6.613 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -5.514 -4.432 -5.091 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -5.513 -6.199 -5.307 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -8.260 -6.400 -6.652 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -7.674 -7.454 -5.343 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -9.213 -6.580 -5.159 1.00 0.00 H new ATOM 137 N GLY A 32 -4.764 -5.478 -1.797 1.00 0.00 N ATOM 138 CA GLY A 32 -3.398 -4.941 -1.531 1.00 0.00 C ATOM 139 C GLY A 32 -2.416 -6.104 -1.378 1.00 0.00 C ATOM 140 O GLY A 32 -1.287 -6.038 -1.823 1.00 0.00 O ATOM 0 H GLY A 32 -5.455 -5.287 -1.072 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -3.085 -4.291 -2.348 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -3.404 -4.334 -0.626 1.00 0.00 H new ATOM 144 N VAL A 33 -2.837 -7.168 -0.751 1.00 0.00 N ATOM 145 CA VAL A 33 -1.930 -8.334 -0.557 1.00 0.00 C ATOM 146 C VAL A 33 -1.422 -8.843 -1.911 1.00 0.00 C ATOM 147 O VAL A 33 -0.253 -9.128 -2.080 1.00 0.00 O ATOM 148 CB VAL A 33 -2.796 -9.397 0.119 1.00 0.00 C ATOM 149 CG1 VAL A 33 -2.032 -10.720 0.178 1.00 0.00 C ATOM 150 CG2 VAL A 33 -3.142 -8.945 1.539 1.00 0.00 C ATOM 0 H VAL A 33 -3.774 -7.280 -0.363 1.00 0.00 H new ATOM 0 HA VAL A 33 -1.052 -8.079 0.037 1.00 0.00 H new ATOM 0 HB VAL A 33 -3.713 -9.534 -0.454 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -2.651 -11.476 0.660 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -1.786 -11.043 -0.833 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -1.114 -10.585 0.749 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -3.760 -9.703 2.022 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -2.224 -8.807 2.111 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -3.689 -8.003 1.498 1.00 0.00 H new ATOM 160 N VAL A 34 -2.298 -8.965 -2.869 1.00 0.00 N ATOM 161 CA VAL A 34 -1.875 -9.440 -4.218 1.00 0.00 C ATOM 162 C VAL A 34 -0.826 -8.499 -4.819 1.00 0.00 C ATOM 163 O VAL A 34 0.126 -8.932 -5.437 1.00 0.00 O ATOM 164 CB VAL A 34 -3.153 -9.421 -5.054 1.00 0.00 C ATOM 165 CG1 VAL A 34 -2.811 -9.696 -6.520 1.00 0.00 C ATOM 166 CG2 VAL A 34 -4.109 -10.503 -4.544 1.00 0.00 C ATOM 0 H VAL A 34 -3.292 -8.756 -2.776 1.00 0.00 H new ATOM 0 HA VAL A 34 -1.419 -10.429 -4.181 1.00 0.00 H new ATOM 0 HB VAL A 34 -3.627 -8.443 -4.970 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -3.724 -9.682 -7.115 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -2.128 -8.928 -6.885 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -2.337 -10.674 -6.606 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -5.022 -10.492 -5.139 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -3.632 -11.479 -4.630 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -4.354 -10.309 -3.500 1.00 0.00 H new ATOM 176 N GLY A 35 -0.995 -7.216 -4.651 1.00 0.00 N ATOM 177 CA GLY A 35 -0.003 -6.257 -5.216 1.00 0.00 C ATOM 178 C GLY A 35 1.379 -6.520 -4.609 1.00 0.00 C ATOM 179 O GLY A 35 2.383 -6.477 -5.292 1.00 0.00 O ATOM 0 H GLY A 35 -1.774 -6.791 -4.149 1.00 0.00 H new ATOM 0 HA2 GLY A 35 0.040 -6.361 -6.300 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -0.313 -5.233 -5.006 1.00 0.00 H new ATOM 183 N LEU A 36 1.440 -6.790 -3.334 1.00 0.00 N ATOM 184 CA LEU A 36 2.761 -7.059 -2.692 1.00 0.00 C ATOM 185 C LEU A 36 3.441 -8.265 -3.349 1.00 0.00 C ATOM 186 O LEU A 36 4.642 -8.285 -3.538 1.00 0.00 O ATOM 187 CB LEU A 36 2.435 -7.364 -1.230 1.00 0.00 C ATOM 188 CG LEU A 36 1.796 -6.137 -0.579 1.00 0.00 C ATOM 189 CD1 LEU A 36 1.554 -6.417 0.906 1.00 0.00 C ATOM 190 CD2 LEU A 36 2.735 -4.936 -0.722 1.00 0.00 C ATOM 0 H LEU A 36 0.635 -6.836 -2.709 1.00 0.00 H new ATOM 0 HA LEU A 36 3.445 -6.216 -2.794 1.00 0.00 H new ATOM 0 HB2 LEU A 36 1.757 -8.215 -1.168 1.00 0.00 H new ATOM 0 HB3 LEU A 36 3.343 -7.640 -0.695 1.00 0.00 H new ATOM 0 HG LEU A 36 0.847 -5.918 -1.069 1.00 0.00 H new ATOM 0 HD11 LEU A 36 1.098 -5.543 1.372 1.00 0.00 H new ATOM 0 HD12 LEU A 36 0.887 -7.273 1.011 1.00 0.00 H new ATOM 0 HD13 LEU A 36 2.504 -6.635 1.395 1.00 0.00 H new ATOM 0 HD21 LEU A 36 2.280 -4.061 -0.258 1.00 0.00 H new ATOM 0 HD22 LEU A 36 3.683 -5.155 -0.231 1.00 0.00 H new ATOM 0 HD23 LEU A 36 2.911 -4.736 -1.779 1.00 0.00 H new ATOM 202 N SER A 37 2.686 -9.271 -3.691 1.00 0.00 N ATOM 203 CA SER A 37 3.286 -10.475 -4.335 1.00 0.00 C ATOM 204 C SER A 37 4.015 -10.093 -5.629 1.00 0.00 C ATOM 205 O SER A 37 5.139 -10.494 -5.859 1.00 0.00 O ATOM 206 CB SER A 37 2.096 -11.385 -4.639 1.00 0.00 C ATOM 207 OG SER A 37 2.569 -12.658 -5.059 1.00 0.00 O ATOM 0 H SER A 37 1.676 -9.312 -3.552 1.00 0.00 H new ATOM 0 HA SER A 37 4.025 -10.958 -3.695 1.00 0.00 H new ATOM 0 HB2 SER A 37 1.470 -11.492 -3.753 1.00 0.00 H new ATOM 0 HB3 SER A 37 1.474 -10.941 -5.417 1.00 0.00 H new ATOM 0 HG SER A 37 1.807 -13.243 -5.252 1.00 0.00 H new ATOM 213 N ALA A 38 3.386 -9.326 -6.477 1.00 0.00 N ATOM 214 CA ALA A 38 4.066 -8.886 -7.730 1.00 0.00 C ATOM 215 C ALA A 38 5.387 -8.185 -7.402 1.00 0.00 C ATOM 216 O ALA A 38 6.352 -8.283 -8.134 1.00 0.00 O ATOM 217 CB ALA A 38 3.091 -7.910 -8.389 1.00 0.00 C ATOM 0 H ALA A 38 2.432 -8.985 -6.357 1.00 0.00 H new ATOM 0 HA ALA A 38 4.308 -9.725 -8.382 1.00 0.00 H new ATOM 0 HB1 ALA A 38 3.520 -7.540 -9.320 1.00 0.00 H new ATOM 0 HB2 ALA A 38 2.152 -8.421 -8.600 1.00 0.00 H new ATOM 0 HB3 ALA A 38 2.905 -7.072 -7.717 1.00 0.00 H new ATOM 223 N LEU A 39 5.435 -7.474 -6.310 1.00 0.00 N ATOM 224 CA LEU A 39 6.693 -6.766 -5.933 1.00 0.00 C ATOM 225 C LEU A 39 7.374 -7.470 -4.755 1.00 0.00 C ATOM 226 O LEU A 39 6.987 -7.308 -3.616 1.00 0.00 O ATOM 227 CB LEU A 39 6.245 -5.361 -5.531 1.00 0.00 C ATOM 228 CG LEU A 39 7.474 -4.505 -5.229 1.00 0.00 C ATOM 229 CD1 LEU A 39 8.170 -4.129 -6.539 1.00 0.00 C ATOM 230 CD2 LEU A 39 7.037 -3.233 -4.499 1.00 0.00 C ATOM 0 H LEU A 39 4.658 -7.352 -5.661 1.00 0.00 H new ATOM 0 HA LEU A 39 7.417 -6.750 -6.748 1.00 0.00 H new ATOM 0 HB2 LEU A 39 5.662 -4.910 -6.334 1.00 0.00 H new ATOM 0 HB3 LEU A 39 5.598 -5.410 -4.655 1.00 0.00 H new ATOM 0 HG LEU A 39 8.165 -5.067 -4.601 1.00 0.00 H new ATOM 0 HD11 LEU A 39 9.047 -3.518 -6.323 1.00 0.00 H new ATOM 0 HD12 LEU A 39 8.479 -5.035 -7.060 1.00 0.00 H new ATOM 0 HD13 LEU A 39 7.481 -3.565 -7.168 1.00 0.00 H new ATOM 0 HD21 LEU A 39 7.911 -2.620 -4.282 1.00 0.00 H new ATOM 0 HD22 LEU A 39 6.347 -2.671 -5.128 1.00 0.00 H new ATOM 0 HD23 LEU A 39 6.541 -3.501 -3.566 1.00 0.00 H new ATOM 242 N THR A 40 8.380 -8.256 -5.022 1.00 0.00 N ATOM 243 CA THR A 40 9.076 -8.980 -3.918 1.00 0.00 C ATOM 244 C THR A 40 10.596 -8.832 -4.048 1.00 0.00 C ATOM 245 O THR A 40 11.342 -9.741 -3.742 1.00 0.00 O ATOM 246 CB THR A 40 8.660 -10.442 -4.085 1.00 0.00 C ATOM 247 OG1 THR A 40 8.949 -10.868 -5.411 1.00 0.00 O ATOM 248 CG2 THR A 40 7.162 -10.579 -3.818 1.00 0.00 C ATOM 0 H THR A 40 8.751 -8.429 -5.956 1.00 0.00 H new ATOM 0 HA THR A 40 8.810 -8.587 -2.937 1.00 0.00 H new ATOM 0 HB THR A 40 9.212 -11.061 -3.377 1.00 0.00 H new ATOM 0 HG1 THR A 40 8.684 -11.805 -5.518 1.00 0.00 H new ATOM 0 HG21 THR A 40 6.865 -11.621 -3.937 1.00 0.00 H new ATOM 0 HG22 THR A 40 6.942 -10.253 -2.801 1.00 0.00 H new ATOM 0 HG23 THR A 40 6.608 -9.961 -4.525 1.00 0.00 H new ATOM 256 N GLY A 41 11.062 -7.701 -4.501 1.00 0.00 N ATOM 257 CA GLY A 41 12.533 -7.514 -4.656 1.00 0.00 C ATOM 258 C GLY A 41 12.929 -6.116 -4.176 1.00 0.00 C ATOM 259 O GLY A 41 12.199 -5.160 -4.352 1.00 0.00 O ATOM 0 H GLY A 41 10.490 -6.900 -4.770 1.00 0.00 H new ATOM 0 HA2 GLY A 41 13.068 -8.271 -4.082 1.00 0.00 H new ATOM 0 HA3 GLY A 41 12.818 -7.645 -5.700 1.00 0.00 H new ATOM 263 N TYR A 42 14.078 -5.989 -3.568 1.00 0.00 N ATOM 264 CA TYR A 42 14.521 -4.650 -3.080 1.00 0.00 C ATOM 265 C TYR A 42 14.695 -3.682 -4.255 1.00 0.00 C ATOM 266 O TYR A 42 14.592 -4.061 -5.407 1.00 0.00 O ATOM 267 CB TYR A 42 15.866 -4.903 -2.399 1.00 0.00 C ATOM 268 CG TYR A 42 15.664 -5.821 -1.215 1.00 0.00 C ATOM 269 CD1 TYR A 42 15.168 -5.309 -0.010 1.00 0.00 C ATOM 270 CD2 TYR A 42 15.976 -7.183 -1.322 1.00 0.00 C ATOM 271 CE1 TYR A 42 14.981 -6.160 1.087 1.00 0.00 C ATOM 272 CE2 TYR A 42 15.789 -8.032 -0.225 1.00 0.00 C ATOM 273 CZ TYR A 42 15.292 -7.521 0.980 1.00 0.00 C ATOM 274 OH TYR A 42 15.108 -8.358 2.061 1.00 0.00 O ATOM 0 H TYR A 42 14.729 -6.754 -3.388 1.00 0.00 H new ATOM 0 HA TYR A 42 13.794 -4.200 -2.404 1.00 0.00 H new ATOM 0 HB2 TYR A 42 16.565 -5.351 -3.105 1.00 0.00 H new ATOM 0 HB3 TYR A 42 16.304 -3.960 -2.072 1.00 0.00 H new ATOM 0 HD1 TYR A 42 14.930 -4.259 0.074 1.00 0.00 H new ATOM 0 HD2 TYR A 42 16.361 -7.578 -2.251 1.00 0.00 H new ATOM 0 HE1 TYR A 42 14.597 -5.766 2.016 1.00 0.00 H new ATOM 0 HE2 TYR A 42 16.028 -9.082 -0.308 1.00 0.00 H new ATOM 0 HH TYR A 42 15.371 -9.270 1.817 1.00 0.00 H new ATOM 284 N LEU A 43 14.962 -2.436 -3.973 1.00 0.00 N ATOM 285 CA LEU A 43 15.126 -1.438 -5.070 1.00 0.00 C ATOM 286 C LEU A 43 15.586 -0.095 -4.491 1.00 0.00 C ATOM 287 O LEU A 43 15.019 0.406 -3.541 1.00 0.00 O ATOM 288 CB LEU A 43 13.738 -1.301 -5.695 1.00 0.00 C ATOM 289 CG LEU A 43 13.813 -0.383 -6.915 1.00 0.00 C ATOM 290 CD1 LEU A 43 14.517 -1.112 -8.062 1.00 0.00 C ATOM 291 CD2 LEU A 43 12.398 0.001 -7.350 1.00 0.00 C ATOM 0 H LEU A 43 15.074 -2.065 -3.030 1.00 0.00 H new ATOM 0 HA LEU A 43 15.873 -1.747 -5.802 1.00 0.00 H new ATOM 0 HB2 LEU A 43 13.362 -2.281 -5.988 1.00 0.00 H new ATOM 0 HB3 LEU A 43 13.038 -0.896 -4.965 1.00 0.00 H new ATOM 0 HG LEU A 43 14.373 0.516 -6.658 1.00 0.00 H new ATOM 0 HD11 LEU A 43 14.570 -0.457 -8.931 1.00 0.00 H new ATOM 0 HD12 LEU A 43 15.525 -1.388 -7.753 1.00 0.00 H new ATOM 0 HD13 LEU A 43 13.958 -2.011 -8.319 1.00 0.00 H new ATOM 0 HD21 LEU A 43 12.450 0.656 -8.220 1.00 0.00 H new ATOM 0 HD22 LEU A 43 11.839 -0.899 -7.606 1.00 0.00 H new ATOM 0 HD23 LEU A 43 11.895 0.521 -6.534 1.00 0.00 H new ATOM 303 N ASP A 44 16.608 0.490 -5.054 1.00 0.00 N ATOM 304 CA ASP A 44 17.089 1.805 -4.540 1.00 0.00 C ATOM 305 C ASP A 44 16.107 2.917 -4.920 1.00 0.00 C ATOM 306 O ASP A 44 15.077 2.670 -5.517 1.00 0.00 O ATOM 307 CB ASP A 44 18.440 2.025 -5.222 1.00 0.00 C ATOM 308 CG ASP A 44 19.442 0.985 -4.723 1.00 0.00 C ATOM 309 OD1 ASP A 44 19.144 0.329 -3.737 1.00 0.00 O ATOM 310 OD2 ASP A 44 20.490 0.858 -5.334 1.00 0.00 O ATOM 0 H ASP A 44 17.130 0.115 -5.846 1.00 0.00 H new ATOM 0 HA ASP A 44 17.173 1.817 -3.453 1.00 0.00 H new ATOM 0 HB2 ASP A 44 18.329 1.948 -6.304 1.00 0.00 H new ATOM 0 HB3 ASP A 44 18.807 3.029 -5.009 1.00 0.00 H new ATOM 315 N TYR A 45 16.415 4.138 -4.580 1.00 0.00 N ATOM 316 CA TYR A 45 15.491 5.260 -4.911 1.00 0.00 C ATOM 317 C TYR A 45 16.010 6.031 -6.127 1.00 0.00 C ATOM 318 O TYR A 45 17.158 6.425 -6.180 1.00 0.00 O ATOM 319 CB TYR A 45 15.493 6.152 -3.668 1.00 0.00 C ATOM 320 CG TYR A 45 16.751 6.986 -3.650 1.00 0.00 C ATOM 321 CD1 TYR A 45 17.916 6.482 -3.057 1.00 0.00 C ATOM 322 CD2 TYR A 45 16.754 8.262 -4.223 1.00 0.00 C ATOM 323 CE1 TYR A 45 19.082 7.256 -3.038 1.00 0.00 C ATOM 324 CE2 TYR A 45 17.921 9.036 -4.205 1.00 0.00 C ATOM 325 CZ TYR A 45 19.084 8.533 -3.612 1.00 0.00 C ATOM 326 OH TYR A 45 20.234 9.297 -3.592 1.00 0.00 O ATOM 0 H TYR A 45 17.266 4.408 -4.087 1.00 0.00 H new ATOM 0 HA TYR A 45 14.489 4.911 -5.161 1.00 0.00 H new ATOM 0 HB2 TYR A 45 14.615 6.798 -3.670 1.00 0.00 H new ATOM 0 HB3 TYR A 45 15.437 5.540 -2.768 1.00 0.00 H new ATOM 0 HD1 TYR A 45 17.914 5.497 -2.615 1.00 0.00 H new ATOM 0 HD2 TYR A 45 15.856 8.651 -4.680 1.00 0.00 H new ATOM 0 HE1 TYR A 45 19.980 6.868 -2.581 1.00 0.00 H new ATOM 0 HE2 TYR A 45 17.923 10.021 -4.649 1.00 0.00 H new ATOM 0 HH TYR A 45 20.064 10.155 -4.033 1.00 0.00 H new ATOM 336 N VAL A 46 15.174 6.249 -7.104 1.00 0.00 N ATOM 337 CA VAL A 46 15.621 6.995 -8.315 1.00 0.00 C ATOM 338 C VAL A 46 15.133 8.444 -8.254 1.00 0.00 C ATOM 339 O VAL A 46 15.092 9.052 -7.203 1.00 0.00 O ATOM 340 CB VAL A 46 14.979 6.262 -9.492 1.00 0.00 C ATOM 341 CG1 VAL A 46 15.893 6.356 -10.714 1.00 0.00 C ATOM 342 CG2 VAL A 46 14.772 4.791 -9.123 1.00 0.00 C ATOM 0 H VAL A 46 14.201 5.943 -7.117 1.00 0.00 H new ATOM 0 HA VAL A 46 16.707 7.030 -8.401 1.00 0.00 H new ATOM 0 HB VAL A 46 14.017 6.720 -9.723 1.00 0.00 H new ATOM 0 HG11 VAL A 46 15.434 5.833 -11.553 1.00 0.00 H new ATOM 0 HG12 VAL A 46 16.042 7.403 -10.977 1.00 0.00 H new ATOM 0 HG13 VAL A 46 16.856 5.899 -10.484 1.00 0.00 H new ATOM 0 HG21 VAL A 46 14.314 4.266 -9.962 1.00 0.00 H new ATOM 0 HG22 VAL A 46 15.735 4.335 -8.892 1.00 0.00 H new ATOM 0 HG23 VAL A 46 14.120 4.723 -8.252 1.00 0.00 H new ATOM 352 N LEU A 47 14.760 9.003 -9.373 1.00 0.00 N ATOM 353 CA LEU A 47 14.292 10.418 -9.381 1.00 0.00 C ATOM 354 C LEU A 47 13.098 10.587 -8.438 1.00 0.00 C ATOM 355 O LEU A 47 12.943 11.605 -7.792 1.00 0.00 O ATOM 356 CB LEU A 47 13.871 10.691 -10.824 1.00 0.00 C ATOM 357 CG LEU A 47 13.604 12.185 -11.008 1.00 0.00 C ATOM 358 CD1 LEU A 47 13.803 12.559 -12.478 1.00 0.00 C ATOM 359 CD2 LEU A 47 12.165 12.500 -10.593 1.00 0.00 C ATOM 0 H LEU A 47 14.759 8.541 -10.282 1.00 0.00 H new ATOM 0 HA LEU A 47 15.066 11.107 -9.044 1.00 0.00 H new ATOM 0 HB2 LEU A 47 14.653 10.364 -11.509 1.00 0.00 H new ATOM 0 HB3 LEU A 47 12.975 10.119 -11.066 1.00 0.00 H new ATOM 0 HG LEU A 47 14.295 12.758 -10.389 1.00 0.00 H new ATOM 0 HD11 LEU A 47 13.613 13.624 -12.611 1.00 0.00 H new ATOM 0 HD12 LEU A 47 14.827 12.333 -12.776 1.00 0.00 H new ATOM 0 HD13 LEU A 47 13.111 11.987 -13.096 1.00 0.00 H new ATOM 0 HD21 LEU A 47 11.973 13.565 -10.724 1.00 0.00 H new ATOM 0 HD22 LEU A 47 11.474 11.928 -11.213 1.00 0.00 H new ATOM 0 HD23 LEU A 47 12.021 12.231 -9.546 1.00 0.00 H new ATOM 371 N LEU A 48 12.248 9.599 -8.359 1.00 0.00 N ATOM 372 CA LEU A 48 11.061 9.708 -7.464 1.00 0.00 C ATOM 373 C LEU A 48 10.620 8.323 -6.983 1.00 0.00 C ATOM 374 O LEU A 48 10.303 7.462 -7.779 1.00 0.00 O ATOM 375 CB LEU A 48 9.971 10.341 -8.333 1.00 0.00 C ATOM 376 CG LEU A 48 9.503 11.649 -7.694 1.00 0.00 C ATOM 377 CD1 LEU A 48 8.970 12.585 -8.779 1.00 0.00 C ATOM 378 CD2 LEU A 48 8.389 11.352 -6.686 1.00 0.00 C ATOM 0 H LEU A 48 12.324 8.722 -8.875 1.00 0.00 H new ATOM 0 HA LEU A 48 11.274 10.297 -6.572 1.00 0.00 H new ATOM 0 HB2 LEU A 48 10.355 10.531 -9.335 1.00 0.00 H new ATOM 0 HB3 LEU A 48 9.131 9.655 -8.438 1.00 0.00 H new ATOM 0 HG LEU A 48 10.341 12.124 -7.183 1.00 0.00 H new ATOM 0 HD11 LEU A 48 8.636 13.517 -8.323 1.00 0.00 H new ATOM 0 HD12 LEU A 48 9.761 12.795 -9.499 1.00 0.00 H new ATOM 0 HD13 LEU A 48 8.132 12.110 -9.289 1.00 0.00 H new ATOM 0 HD21 LEU A 48 8.054 12.283 -6.229 1.00 0.00 H new ATOM 0 HD22 LEU A 48 7.552 10.877 -7.198 1.00 0.00 H new ATOM 0 HD23 LEU A 48 8.767 10.684 -5.912 1.00 0.00 H new ATOM 390 N PRO A 49 10.606 8.158 -5.688 1.00 0.00 N ATOM 391 CA PRO A 49 10.190 6.865 -5.090 1.00 0.00 C ATOM 392 C PRO A 49 8.679 6.673 -5.251 1.00 0.00 C ATOM 393 O PRO A 49 7.941 6.642 -4.286 1.00 0.00 O ATOM 394 CB PRO A 49 10.572 7.012 -3.619 1.00 0.00 C ATOM 395 CG PRO A 49 10.570 8.487 -3.370 1.00 0.00 C ATOM 396 CD PRO A 49 10.974 9.144 -4.663 1.00 0.00 C ATOM 0 HA PRO A 49 10.659 5.999 -5.558 1.00 0.00 H new ATOM 0 HB2 PRO A 49 9.859 6.501 -2.972 1.00 0.00 H new ATOM 0 HB3 PRO A 49 11.552 6.578 -3.419 1.00 0.00 H new ATOM 0 HG2 PRO A 49 9.583 8.825 -3.056 1.00 0.00 H new ATOM 0 HG3 PRO A 49 11.265 8.746 -2.571 1.00 0.00 H new ATOM 0 HD2 PRO A 49 10.452 10.089 -4.812 1.00 0.00 H new ATOM 0 HD3 PRO A 49 12.042 9.363 -4.684 1.00 0.00 H new ATOM 404 N ALA A 50 8.215 6.538 -6.464 1.00 0.00 N ATOM 405 CA ALA A 50 6.752 6.349 -6.688 1.00 0.00 C ATOM 406 C ALA A 50 6.254 5.121 -5.920 1.00 0.00 C ATOM 407 O ALA A 50 5.128 5.076 -5.465 1.00 0.00 O ATOM 408 CB ALA A 50 6.607 6.130 -8.196 1.00 0.00 C ATOM 0 H ALA A 50 8.785 6.550 -7.310 1.00 0.00 H new ATOM 0 HA ALA A 50 6.168 7.201 -6.341 1.00 0.00 H new ATOM 0 HB1 ALA A 50 5.556 5.983 -8.443 1.00 0.00 H new ATOM 0 HB2 ALA A 50 6.986 7.002 -8.728 1.00 0.00 H new ATOM 0 HB3 ALA A 50 7.176 5.249 -8.492 1.00 0.00 H new ATOM 414 N LEU A 51 7.085 4.125 -5.774 1.00 0.00 N ATOM 415 CA LEU A 51 6.659 2.896 -5.041 1.00 0.00 C ATOM 416 C LEU A 51 6.449 3.208 -3.557 1.00 0.00 C ATOM 417 O LEU A 51 5.436 2.870 -2.978 1.00 0.00 O ATOM 418 CB LEU A 51 7.813 1.906 -5.225 1.00 0.00 C ATOM 419 CG LEU A 51 7.424 0.549 -4.633 1.00 0.00 C ATOM 420 CD1 LEU A 51 6.370 -0.116 -5.520 1.00 0.00 C ATOM 421 CD2 LEU A 51 8.663 -0.350 -4.561 1.00 0.00 C ATOM 0 H LEU A 51 8.041 4.108 -6.130 1.00 0.00 H new ATOM 0 HA LEU A 51 5.716 2.498 -5.416 1.00 0.00 H new ATOM 0 HB2 LEU A 51 8.048 1.798 -6.284 1.00 0.00 H new ATOM 0 HB3 LEU A 51 8.711 2.284 -4.736 1.00 0.00 H new ATOM 0 HG LEU A 51 7.017 0.696 -3.632 1.00 0.00 H new ATOM 0 HD11 LEU A 51 6.095 -1.082 -5.096 1.00 0.00 H new ATOM 0 HD12 LEU A 51 5.487 0.521 -5.576 1.00 0.00 H new ATOM 0 HD13 LEU A 51 6.776 -0.261 -6.521 1.00 0.00 H new ATOM 0 HD21 LEU A 51 8.387 -1.317 -4.140 1.00 0.00 H new ATOM 0 HD22 LEU A 51 9.067 -0.493 -5.563 1.00 0.00 H new ATOM 0 HD23 LEU A 51 9.417 0.119 -3.929 1.00 0.00 H new ATOM 433 N ALA A 52 7.400 3.850 -2.936 1.00 0.00 N ATOM 434 CA ALA A 52 7.250 4.197 -1.494 1.00 0.00 C ATOM 435 C ALA A 52 5.967 5.003 -1.271 1.00 0.00 C ATOM 436 O ALA A 52 5.225 4.763 -0.340 1.00 0.00 O ATOM 437 CB ALA A 52 8.479 5.043 -1.163 1.00 0.00 C ATOM 0 H ALA A 52 8.275 4.150 -3.365 1.00 0.00 H new ATOM 0 HA ALA A 52 7.180 3.312 -0.862 1.00 0.00 H new ATOM 0 HB1 ALA A 52 8.444 5.340 -0.115 1.00 0.00 H new ATOM 0 HB2 ALA A 52 9.382 4.460 -1.345 1.00 0.00 H new ATOM 0 HB3 ALA A 52 8.488 5.933 -1.792 1.00 0.00 H new ATOM 443 N ILE A 53 5.702 5.960 -2.119 1.00 0.00 N ATOM 444 CA ILE A 53 4.457 6.767 -1.968 1.00 0.00 C ATOM 445 C ILE A 53 3.223 5.889 -2.193 1.00 0.00 C ATOM 446 O ILE A 53 2.259 5.956 -1.456 1.00 0.00 O ATOM 447 CB ILE A 53 4.551 7.845 -3.049 1.00 0.00 C ATOM 448 CG1 ILE A 53 5.829 8.663 -2.842 1.00 0.00 C ATOM 449 CG2 ILE A 53 3.336 8.769 -2.957 1.00 0.00 C ATOM 450 CD1 ILE A 53 5.924 9.105 -1.380 1.00 0.00 C ATOM 0 H ILE A 53 6.293 6.218 -2.909 1.00 0.00 H new ATOM 0 HA ILE A 53 4.363 7.195 -0.970 1.00 0.00 H new ATOM 0 HB ILE A 53 4.574 7.373 -4.031 1.00 0.00 H new ATOM 0 HG12 ILE A 53 6.702 8.067 -3.110 1.00 0.00 H new ATOM 0 HG13 ILE A 53 5.825 9.535 -3.497 1.00 0.00 H new ATOM 0 HG21 ILE A 53 3.404 9.537 -3.728 1.00 0.00 H new ATOM 0 HG22 ILE A 53 2.425 8.188 -3.103 1.00 0.00 H new ATOM 0 HG23 ILE A 53 3.312 9.242 -1.975 1.00 0.00 H new ATOM 0 HD11 ILE A 53 6.834 9.687 -1.234 1.00 0.00 H new ATOM 0 HD12 ILE A 53 5.058 9.717 -1.128 1.00 0.00 H new ATOM 0 HD13 ILE A 53 5.948 8.227 -0.735 1.00 0.00 H new ATOM 462 N PHE A 54 3.244 5.069 -3.207 1.00 0.00 N ATOM 463 CA PHE A 54 2.076 4.179 -3.474 1.00 0.00 C ATOM 464 C PHE A 54 1.737 3.353 -2.229 1.00 0.00 C ATOM 465 O PHE A 54 0.589 3.227 -1.852 1.00 0.00 O ATOM 466 CB PHE A 54 2.530 3.269 -4.616 1.00 0.00 C ATOM 467 CG PHE A 54 1.374 2.411 -5.070 1.00 0.00 C ATOM 468 CD1 PHE A 54 0.454 2.909 -6.000 1.00 0.00 C ATOM 469 CD2 PHE A 54 1.223 1.116 -4.559 1.00 0.00 C ATOM 470 CE1 PHE A 54 -0.616 2.111 -6.422 1.00 0.00 C ATOM 471 CE2 PHE A 54 0.152 0.318 -4.981 1.00 0.00 C ATOM 472 CZ PHE A 54 -0.768 0.815 -5.911 1.00 0.00 C ATOM 0 H PHE A 54 4.019 4.976 -3.863 1.00 0.00 H new ATOM 0 HA PHE A 54 1.178 4.742 -3.730 1.00 0.00 H new ATOM 0 HB2 PHE A 54 2.899 3.869 -5.448 1.00 0.00 H new ATOM 0 HB3 PHE A 54 3.356 2.639 -4.286 1.00 0.00 H new ATOM 0 HD1 PHE A 54 0.570 3.909 -6.392 1.00 0.00 H new ATOM 0 HD2 PHE A 54 1.932 0.733 -3.840 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -1.324 2.494 -7.141 1.00 0.00 H new ATOM 0 HE2 PHE A 54 0.036 -0.681 -4.588 1.00 0.00 H new ATOM 0 HZ PHE A 54 -1.595 0.200 -6.235 1.00 0.00 H new ATOM 482 N ILE A 55 2.724 2.786 -1.590 1.00 0.00 N ATOM 483 CA ILE A 55 2.455 1.987 -0.358 1.00 0.00 C ATOM 484 C ILE A 55 1.898 2.884 0.750 1.00 0.00 C ATOM 485 O ILE A 55 0.955 2.533 1.433 1.00 0.00 O ATOM 486 CB ILE A 55 3.814 1.418 0.051 1.00 0.00 C ATOM 487 CG1 ILE A 55 4.351 0.521 -1.067 1.00 0.00 C ATOM 488 CG2 ILE A 55 3.656 0.596 1.332 1.00 0.00 C ATOM 489 CD1 ILE A 55 3.313 -0.551 -1.403 1.00 0.00 C ATOM 0 H ILE A 55 3.704 2.841 -1.867 1.00 0.00 H new ATOM 0 HA ILE A 55 1.718 1.203 -0.532 1.00 0.00 H new ATOM 0 HB ILE A 55 4.513 2.236 0.226 1.00 0.00 H new ATOM 0 HG12 ILE A 55 4.573 1.118 -1.952 1.00 0.00 H new ATOM 0 HG13 ILE A 55 5.285 0.053 -0.756 1.00 0.00 H new ATOM 0 HG21 ILE A 55 4.624 0.189 1.625 1.00 0.00 H new ATOM 0 HG22 ILE A 55 3.274 1.234 2.129 1.00 0.00 H new ATOM 0 HG23 ILE A 55 2.957 -0.222 1.156 1.00 0.00 H new ATOM 0 HD11 ILE A 55 3.695 -1.190 -2.199 1.00 0.00 H new ATOM 0 HD12 ILE A 55 3.113 -1.154 -0.517 1.00 0.00 H new ATOM 0 HD13 ILE A 55 2.390 -0.073 -1.732 1.00 0.00 H new ATOM 501 N GLY A 56 2.476 4.039 0.938 1.00 0.00 N ATOM 502 CA GLY A 56 1.973 4.964 1.994 1.00 0.00 C ATOM 503 C GLY A 56 0.478 5.219 1.795 1.00 0.00 C ATOM 504 O GLY A 56 -0.307 5.104 2.716 1.00 0.00 O ATOM 0 H GLY A 56 3.275 4.383 0.406 1.00 0.00 H new ATOM 0 HA2 GLY A 56 2.149 4.534 2.980 1.00 0.00 H new ATOM 0 HA3 GLY A 56 2.520 5.906 1.955 1.00 0.00 H new ATOM 508 N LEU A 57 0.074 5.567 0.605 1.00 0.00 N ATOM 509 CA LEU A 57 -1.379 5.770 0.341 1.00 0.00 C ATOM 510 C LEU A 57 -2.141 4.452 0.515 1.00 0.00 C ATOM 511 O LEU A 57 -3.249 4.426 1.015 1.00 0.00 O ATOM 512 CB LEU A 57 -1.458 6.246 -1.110 1.00 0.00 C ATOM 513 CG LEU A 57 -2.644 7.195 -1.274 1.00 0.00 C ATOM 514 CD1 LEU A 57 -3.868 6.605 -0.571 1.00 0.00 C ATOM 515 CD2 LEU A 57 -2.303 8.550 -0.648 1.00 0.00 C ATOM 0 H LEU A 57 0.686 5.720 -0.196 1.00 0.00 H new ATOM 0 HA LEU A 57 -1.825 6.487 1.030 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -0.533 6.752 -1.388 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -1.568 5.392 -1.778 1.00 0.00 H new ATOM 0 HG LEU A 57 -2.860 7.327 -2.334 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -4.715 7.281 -0.687 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -4.111 5.639 -1.013 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -3.651 6.474 0.489 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -3.149 9.228 -0.765 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -2.088 8.417 0.412 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -1.429 8.971 -1.145 1.00 0.00 H new ATOM 527 N THR A 58 -1.558 3.360 0.104 1.00 0.00 N ATOM 528 CA THR A 58 -2.249 2.045 0.245 1.00 0.00 C ATOM 529 C THR A 58 -2.443 1.698 1.724 1.00 0.00 C ATOM 530 O THR A 58 -3.524 1.345 2.152 1.00 0.00 O ATOM 531 CB THR A 58 -1.308 1.035 -0.415 1.00 0.00 C ATOM 532 OG1 THR A 58 -1.085 1.412 -1.767 1.00 0.00 O ATOM 533 CG2 THR A 58 -1.939 -0.357 -0.367 1.00 0.00 C ATOM 0 H THR A 58 -0.633 3.320 -0.324 1.00 0.00 H new ATOM 0 HA THR A 58 -3.238 2.051 -0.212 1.00 0.00 H new ATOM 0 HB THR A 58 -0.358 1.019 0.118 1.00 0.00 H new ATOM 0 HG1 THR A 58 -0.176 1.765 -1.862 1.00 0.00 H new ATOM 0 HG21 THR A 58 -1.269 -1.077 -0.837 1.00 0.00 H new ATOM 0 HG22 THR A 58 -2.109 -0.644 0.671 1.00 0.00 H new ATOM 0 HG23 THR A 58 -2.890 -0.344 -0.900 1.00 0.00 H new ATOM 541 N ILE A 59 -1.400 1.782 2.504 1.00 0.00 N ATOM 542 CA ILE A 59 -1.525 1.485 3.962 1.00 0.00 C ATOM 543 C ILE A 59 -2.377 2.550 4.666 1.00 0.00 C ATOM 544 O ILE A 59 -3.227 2.235 5.474 1.00 0.00 O ATOM 545 CB ILE A 59 -0.091 1.496 4.489 1.00 0.00 C ATOM 546 CG1 ILE A 59 0.725 0.434 3.746 1.00 0.00 C ATOM 547 CG2 ILE A 59 -0.092 1.178 5.984 1.00 0.00 C ATOM 548 CD1 ILE A 59 0.010 -0.914 3.844 1.00 0.00 C ATOM 0 H ILE A 59 -0.464 2.044 2.195 1.00 0.00 H new ATOM 0 HA ILE A 59 -2.020 0.531 4.145 1.00 0.00 H new ATOM 0 HB ILE A 59 0.349 2.480 4.329 1.00 0.00 H new ATOM 0 HG12 ILE A 59 0.847 0.718 2.701 1.00 0.00 H new ATOM 0 HG13 ILE A 59 1.724 0.361 4.175 1.00 0.00 H new ATOM 0 HG21 ILE A 59 0.932 1.186 6.358 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -0.679 1.928 6.515 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -0.530 0.193 6.146 1.00 0.00 H new ATOM 0 HD11 ILE A 59 0.589 -1.672 3.316 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -0.089 -1.198 4.892 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -0.980 -0.834 3.394 1.00 0.00 H new ATOM 560 N TYR A 60 -2.163 3.802 4.369 1.00 0.00 N ATOM 561 CA TYR A 60 -2.978 4.865 5.030 1.00 0.00 C ATOM 562 C TYR A 60 -4.462 4.664 4.701 1.00 0.00 C ATOM 563 O TYR A 60 -5.311 4.675 5.571 1.00 0.00 O ATOM 564 CB TYR A 60 -2.486 6.188 4.431 1.00 0.00 C ATOM 565 CG TYR A 60 -1.277 6.685 5.191 1.00 0.00 C ATOM 566 CD1 TYR A 60 -0.162 5.855 5.358 1.00 0.00 C ATOM 567 CD2 TYR A 60 -1.279 7.975 5.734 1.00 0.00 C ATOM 568 CE1 TYR A 60 0.953 6.317 6.069 1.00 0.00 C ATOM 569 CE2 TYR A 60 -0.166 8.436 6.446 1.00 0.00 C ATOM 570 CZ TYR A 60 0.949 7.607 6.613 1.00 0.00 C ATOM 571 OH TYR A 60 2.046 8.062 7.316 1.00 0.00 O ATOM 0 H TYR A 60 -1.466 4.135 3.703 1.00 0.00 H new ATOM 0 HA TYR A 60 -2.873 4.844 6.115 1.00 0.00 H new ATOM 0 HB2 TYR A 60 -2.232 6.048 3.380 1.00 0.00 H new ATOM 0 HB3 TYR A 60 -3.281 6.932 4.471 1.00 0.00 H new ATOM 0 HD1 TYR A 60 -0.162 4.860 4.939 1.00 0.00 H new ATOM 0 HD2 TYR A 60 -2.139 8.615 5.604 1.00 0.00 H new ATOM 0 HE1 TYR A 60 1.815 5.679 6.197 1.00 0.00 H new ATOM 0 HE2 TYR A 60 -0.168 9.431 6.866 1.00 0.00 H new ATOM 0 HH TYR A 60 1.880 8.977 7.625 1.00 0.00 H new ATOM 581 N ALA A 61 -4.778 4.491 3.446 1.00 0.00 N ATOM 582 CA ALA A 61 -6.201 4.265 3.054 1.00 0.00 C ATOM 583 C ALA A 61 -6.763 3.008 3.724 1.00 0.00 C ATOM 584 O ALA A 61 -7.900 2.979 4.151 1.00 0.00 O ATOM 585 CB ALA A 61 -6.166 4.087 1.537 1.00 0.00 C ATOM 0 H ALA A 61 -4.112 4.496 2.673 1.00 0.00 H new ATOM 0 HA ALA A 61 -6.841 5.092 3.362 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -7.177 3.915 1.167 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -5.758 4.986 1.075 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -5.538 3.233 1.285 1.00 0.00 H new ATOM 591 N ILE A 62 -5.982 1.967 3.810 1.00 0.00 N ATOM 592 CA ILE A 62 -6.481 0.715 4.447 1.00 0.00 C ATOM 593 C ILE A 62 -6.783 0.941 5.932 1.00 0.00 C ATOM 594 O ILE A 62 -7.809 0.526 6.433 1.00 0.00 O ATOM 595 CB ILE A 62 -5.347 -0.291 4.276 1.00 0.00 C ATOM 596 CG1 ILE A 62 -5.685 -1.238 3.124 1.00 0.00 C ATOM 597 CG2 ILE A 62 -5.178 -1.095 5.566 1.00 0.00 C ATOM 598 CD1 ILE A 62 -5.512 -0.503 1.796 1.00 0.00 C ATOM 0 H ILE A 62 -5.022 1.928 3.468 1.00 0.00 H new ATOM 0 HA ILE A 62 -7.410 0.369 3.994 1.00 0.00 H new ATOM 0 HB ILE A 62 -4.419 0.237 4.056 1.00 0.00 H new ATOM 0 HG12 ILE A 62 -5.036 -2.113 3.155 1.00 0.00 H new ATOM 0 HG13 ILE A 62 -6.709 -1.597 3.223 1.00 0.00 H new ATOM 0 HG21 ILE A 62 -4.368 -1.814 5.443 1.00 0.00 H new ATOM 0 HG22 ILE A 62 -4.942 -0.419 6.388 1.00 0.00 H new ATOM 0 HG23 ILE A 62 -6.104 -1.626 5.788 1.00 0.00 H new ATOM 0 HD11 ILE A 62 -5.752 -1.176 0.973 1.00 0.00 H new ATOM 0 HD12 ILE A 62 -6.180 0.358 1.767 1.00 0.00 H new ATOM 0 HD13 ILE A 62 -4.480 -0.165 1.699 1.00 0.00 H new ATOM 610 N GLN A 63 -5.901 1.589 6.641 1.00 0.00 N ATOM 611 CA GLN A 63 -6.154 1.841 8.091 1.00 0.00 C ATOM 612 C GLN A 63 -7.402 2.705 8.269 1.00 0.00 C ATOM 613 O GLN A 63 -8.203 2.482 9.154 1.00 0.00 O ATOM 614 CB GLN A 63 -4.915 2.579 8.592 1.00 0.00 C ATOM 615 CG GLN A 63 -4.985 2.714 10.113 1.00 0.00 C ATOM 616 CD GLN A 63 -3.814 3.564 10.606 1.00 0.00 C ATOM 617 OE1 GLN A 63 -3.715 4.730 10.278 1.00 0.00 O ATOM 618 NE2 GLN A 63 -2.915 3.025 11.383 1.00 0.00 N ATOM 0 H GLN A 63 -5.019 1.954 6.283 1.00 0.00 H new ATOM 0 HA GLN A 63 -6.327 0.917 8.643 1.00 0.00 H new ATOM 0 HB2 GLN A 63 -4.014 2.036 8.305 1.00 0.00 H new ATOM 0 HB3 GLN A 63 -4.854 3.565 8.131 1.00 0.00 H new ATOM 0 HG2 GLN A 63 -5.929 3.174 10.404 1.00 0.00 H new ATOM 0 HG3 GLN A 63 -4.953 1.729 10.578 1.00 0.00 H new ATOM 0 HE21 GLN A 63 -2.999 2.046 11.658 1.00 0.00 H new ATOM 0 HE22 GLN A 63 -2.128 3.582 11.716 1.00 0.00 H new ATOM 627 N ARG A 64 -7.577 3.691 7.432 1.00 0.00 N ATOM 628 CA ARG A 64 -8.777 4.566 7.560 1.00 0.00 C ATOM 629 C ARG A 64 -10.046 3.765 7.264 1.00 0.00 C ATOM 630 O ARG A 64 -10.986 3.765 8.035 1.00 0.00 O ATOM 631 CB ARG A 64 -8.578 5.661 6.514 1.00 0.00 C ATOM 632 CG ARG A 64 -7.354 6.499 6.881 1.00 0.00 C ATOM 633 CD ARG A 64 -7.646 7.300 8.152 1.00 0.00 C ATOM 634 NE ARG A 64 -6.444 8.155 8.349 1.00 0.00 N ATOM 635 CZ ARG A 64 -6.096 9.011 7.428 1.00 0.00 C ATOM 636 NH1 ARG A 64 -6.934 9.935 7.046 1.00 0.00 N ATOM 637 NH2 ARG A 64 -4.909 8.943 6.889 1.00 0.00 N ATOM 0 H ARG A 64 -6.944 3.928 6.668 1.00 0.00 H new ATOM 0 HA ARG A 64 -8.887 4.976 8.564 1.00 0.00 H new ATOM 0 HB2 ARG A 64 -8.445 5.217 5.528 1.00 0.00 H new ATOM 0 HB3 ARG A 64 -9.464 6.294 6.462 1.00 0.00 H new ATOM 0 HG2 ARG A 64 -6.491 5.852 7.036 1.00 0.00 H new ATOM 0 HG3 ARG A 64 -7.103 7.174 6.063 1.00 0.00 H new ATOM 0 HD2 ARG A 64 -8.547 7.904 8.041 1.00 0.00 H new ATOM 0 HD3 ARG A 64 -7.807 6.642 9.006 1.00 0.00 H new ATOM 0 HE ARG A 64 -5.893 8.072 9.203 1.00 0.00 H new ATOM 0 HH11 ARG A 64 -7.861 9.988 7.467 1.00 0.00 H new ATOM 0 HH12 ARG A 64 -6.662 10.604 6.326 1.00 0.00 H new ATOM 0 HH21 ARG A 64 -4.254 8.221 7.188 1.00 0.00 H new ATOM 0 HH22 ARG A 64 -4.637 9.612 6.169 1.00 0.00 H new ATOM 651 N LYS A 65 -10.081 3.082 6.153 1.00 0.00 N ATOM 652 CA LYS A 65 -11.274 2.252 5.828 1.00 0.00 C ATOM 653 C LYS A 65 -11.538 1.246 6.951 1.00 0.00 C ATOM 654 O LYS A 65 -12.649 1.106 7.424 1.00 0.00 O ATOM 655 CB LYS A 65 -10.912 1.533 4.527 1.00 0.00 C ATOM 656 CG LYS A 65 -10.825 2.557 3.392 1.00 0.00 C ATOM 657 CD LYS A 65 -10.523 1.842 2.073 1.00 0.00 C ATOM 658 CE LYS A 65 -10.309 2.881 0.970 1.00 0.00 C ATOM 659 NZ LYS A 65 -10.694 2.188 -0.292 1.00 0.00 N ATOM 0 H LYS A 65 -9.336 3.063 5.457 1.00 0.00 H new ATOM 0 HA LYS A 65 -12.180 2.849 5.722 1.00 0.00 H new ATOM 0 HB2 LYS A 65 -9.960 1.013 4.638 1.00 0.00 H new ATOM 0 HB3 LYS A 65 -11.662 0.777 4.294 1.00 0.00 H new ATOM 0 HG2 LYS A 65 -11.763 3.106 3.312 1.00 0.00 H new ATOM 0 HG3 LYS A 65 -10.045 3.287 3.607 1.00 0.00 H new ATOM 0 HD2 LYS A 65 -9.635 1.220 2.179 1.00 0.00 H new ATOM 0 HD3 LYS A 65 -11.347 1.179 1.809 1.00 0.00 H new ATOM 0 HE2 LYS A 65 -10.923 3.766 1.137 1.00 0.00 H new ATOM 0 HE3 LYS A 65 -9.272 3.214 0.937 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 -10.574 2.838 -1.095 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 -10.089 1.353 -0.428 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 -11.688 1.889 -0.234 1.00 0.00 H new ATOM 673 N ARG A 66 -10.524 0.549 7.390 1.00 0.00 N ATOM 674 CA ARG A 66 -10.716 -0.421 8.508 1.00 0.00 C ATOM 675 C ARG A 66 -11.168 0.324 9.768 1.00 0.00 C ATOM 676 O ARG A 66 -11.965 -0.170 10.541 1.00 0.00 O ATOM 677 CB ARG A 66 -9.342 -1.060 8.720 1.00 0.00 C ATOM 678 CG ARG A 66 -9.027 -1.993 7.548 1.00 0.00 C ATOM 679 CD ARG A 66 -7.746 -2.778 7.844 1.00 0.00 C ATOM 680 NE ARG A 66 -6.712 -1.742 8.129 1.00 0.00 N ATOM 681 CZ ARG A 66 -5.665 -2.044 8.849 1.00 0.00 C ATOM 682 NH1 ARG A 66 -5.605 -1.673 10.098 1.00 0.00 N ATOM 683 NH2 ARG A 66 -4.680 -2.717 8.320 1.00 0.00 N ATOM 0 H ARG A 66 -9.574 0.609 7.024 1.00 0.00 H new ATOM 0 HA ARG A 66 -11.478 -1.169 8.287 1.00 0.00 H new ATOM 0 HB2 ARG A 66 -8.578 -0.287 8.799 1.00 0.00 H new ATOM 0 HB3 ARG A 66 -9.329 -1.618 9.656 1.00 0.00 H new ATOM 0 HG2 ARG A 66 -9.857 -2.681 7.385 1.00 0.00 H new ATOM 0 HG3 ARG A 66 -8.907 -1.415 6.632 1.00 0.00 H new ATOM 0 HD2 ARG A 66 -7.880 -3.445 8.695 1.00 0.00 H new ATOM 0 HD3 ARG A 66 -7.459 -3.398 6.995 1.00 0.00 H new ATOM 0 HE ARG A 66 -6.822 -0.797 7.761 1.00 0.00 H new ATOM 0 HH11 ARG A 66 -6.375 -1.148 10.512 1.00 0.00 H new ATOM 0 HH12 ARG A 66 -4.788 -1.908 10.661 1.00 0.00 H new ATOM 0 HH21 ARG A 66 -4.727 -3.008 7.343 1.00 0.00 H new ATOM 0 HH22 ARG A 66 -3.863 -2.952 8.883 1.00 0.00 H new ATOM 697 N GLN A 67 -10.669 1.513 9.974 1.00 0.00 N ATOM 698 CA GLN A 67 -11.071 2.295 11.179 1.00 0.00 C ATOM 699 C GLN A 67 -10.763 3.780 10.961 1.00 0.00 C ATOM 700 O GLN A 67 -9.702 4.141 10.492 1.00 0.00 O ATOM 701 CB GLN A 67 -10.223 1.734 12.321 1.00 0.00 C ATOM 702 CG GLN A 67 -10.655 2.376 13.642 1.00 0.00 C ATOM 703 CD GLN A 67 -9.831 1.789 14.790 1.00 0.00 C ATOM 704 OE1 GLN A 67 -9.068 0.865 14.594 1.00 0.00 O ATOM 705 NE2 GLN A 67 -9.955 2.290 15.989 1.00 0.00 N ATOM 0 H GLN A 67 -10.000 1.977 9.360 1.00 0.00 H new ATOM 0 HA GLN A 67 -12.137 2.214 11.390 1.00 0.00 H new ATOM 0 HB2 GLN A 67 -10.338 0.652 12.376 1.00 0.00 H new ATOM 0 HB3 GLN A 67 -9.167 1.933 12.136 1.00 0.00 H new ATOM 0 HG2 GLN A 67 -10.516 3.456 13.596 1.00 0.00 H new ATOM 0 HG3 GLN A 67 -11.716 2.198 13.815 1.00 0.00 H new ATOM 0 HE21 GLN A 67 -10.596 3.066 16.154 1.00 0.00 H new ATOM 0 HE22 GLN A 67 -9.411 1.905 16.761 1.00 0.00 H new ATOM 714 N ALA A 68 -11.684 4.642 11.293 1.00 0.00 N ATOM 715 CA ALA A 68 -11.441 6.100 11.098 1.00 0.00 C ATOM 716 C ALA A 68 -12.485 6.924 11.856 1.00 0.00 C ATOM 717 O ALA A 68 -13.665 6.640 11.809 1.00 0.00 O ATOM 718 CB ALA A 68 -11.575 6.322 9.592 1.00 0.00 C ATOM 0 H ALA A 68 -12.592 4.401 11.690 1.00 0.00 H new ATOM 0 HA ALA A 68 -10.465 6.408 11.474 1.00 0.00 H new ATOM 0 HB1 ALA A 68 -11.410 7.375 9.363 1.00 0.00 H new ATOM 0 HB2 ALA A 68 -10.836 5.716 9.068 1.00 0.00 H new ATOM 0 HB3 ALA A 68 -12.575 6.033 9.269 1.00 0.00 H new ATOM 724 N ASP A 69 -12.061 7.942 12.553 1.00 0.00 N ATOM 725 CA ASP A 69 -13.033 8.783 13.310 1.00 0.00 C ATOM 726 C ASP A 69 -13.915 9.572 12.337 1.00 0.00 C ATOM 727 O ASP A 69 -13.468 10.019 11.300 1.00 0.00 O ATOM 728 CB ASP A 69 -12.172 9.732 14.142 1.00 0.00 C ATOM 729 CG ASP A 69 -11.395 8.932 15.190 1.00 0.00 C ATOM 730 OD1 ASP A 69 -11.739 7.781 15.402 1.00 0.00 O ATOM 731 OD2 ASP A 69 -10.468 9.484 15.762 1.00 0.00 O ATOM 0 H ASP A 69 -11.085 8.228 12.632 1.00 0.00 H new ATOM 0 HA ASP A 69 -13.699 8.187 13.933 1.00 0.00 H new ATOM 0 HB2 ASP A 69 -11.480 10.273 13.496 1.00 0.00 H new ATOM 0 HB3 ASP A 69 -12.801 10.477 14.630 1.00 0.00 H new TER 736 ASP A 69