USER MOD reduce.3.24.130724 H: found=0, std=0, add=385, rem=0, adj=8 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 33:sc= 0.783 USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot 99:sc= 0.5 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 100:sc= 1.13 USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD Single : A 63 GLN : amide:sc= 0 K(o=0,f=-1.5!) USER MOD Single : A 65 LYS NZ :NH3+ 173:sc=-0.00693 (180deg=-0.0529) USER MOD Single : A 67 GLN : amide:sc= 0 K(o=0,f=-1.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 24 -17.617 -4.070 4.177 1.00 0.00 N ATOM 2 CA THR A 24 -16.585 -5.092 3.838 1.00 0.00 C ATOM 3 C THR A 24 -15.186 -4.481 3.960 1.00 0.00 C ATOM 4 O THR A 24 -14.521 -4.253 2.970 1.00 0.00 O ATOM 5 CB THR A 24 -16.878 -5.483 2.389 1.00 0.00 C ATOM 6 OG1 THR A 24 -18.283 -5.484 2.175 1.00 0.00 O ATOM 7 CG2 THR A 24 -16.316 -6.878 2.112 1.00 0.00 C ATOM 0 HA THR A 24 -16.616 -5.954 4.504 1.00 0.00 H new ATOM 0 HB THR A 24 -16.409 -4.765 1.716 1.00 0.00 H new ATOM 0 HG1 THR A 24 -18.698 -4.789 2.727 1.00 0.00 H new ATOM 0 HG21 THR A 24 -16.525 -7.156 1.079 1.00 0.00 H new ATOM 0 HG22 THR A 24 -15.238 -6.875 2.276 1.00 0.00 H new ATOM 0 HG23 THR A 24 -16.783 -7.598 2.783 1.00 0.00 H new ATOM 15 N PRO A 25 -14.787 -4.237 5.178 1.00 0.00 N ATOM 16 CA PRO A 25 -13.448 -3.652 5.438 1.00 0.00 C ATOM 17 C PRO A 25 -12.352 -4.690 5.181 1.00 0.00 C ATOM 18 O PRO A 25 -11.267 -4.367 4.741 1.00 0.00 O ATOM 19 CB PRO A 25 -13.505 -3.267 6.913 1.00 0.00 C ATOM 20 CG PRO A 25 -14.541 -4.167 7.508 1.00 0.00 C ATOM 21 CD PRO A 25 -15.531 -4.486 6.417 1.00 0.00 C ATOM 0 HA PRO A 25 -13.217 -2.804 4.793 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -12.537 -3.406 7.395 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -13.775 -2.218 7.037 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -14.084 -5.079 7.892 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -15.037 -3.681 8.348 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -15.872 -5.520 6.477 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -16.417 -3.854 6.485 1.00 0.00 H new ATOM 29 N VAL A 26 -12.629 -5.935 5.457 1.00 0.00 N ATOM 30 CA VAL A 26 -11.607 -6.997 5.230 1.00 0.00 C ATOM 31 C VAL A 26 -11.247 -7.081 3.744 1.00 0.00 C ATOM 32 O VAL A 26 -10.119 -7.355 3.384 1.00 0.00 O ATOM 33 CB VAL A 26 -12.276 -8.291 5.695 1.00 0.00 C ATOM 34 CG1 VAL A 26 -11.394 -9.485 5.326 1.00 0.00 C ATOM 35 CG2 VAL A 26 -12.465 -8.245 7.213 1.00 0.00 C ATOM 0 H VAL A 26 -13.520 -6.263 5.830 1.00 0.00 H new ATOM 0 HA VAL A 26 -10.679 -6.800 5.767 1.00 0.00 H new ATOM 0 HB VAL A 26 -13.246 -8.395 5.209 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -11.872 -10.407 5.658 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -11.257 -9.516 4.245 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -10.423 -9.384 5.812 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -12.942 -9.166 7.548 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -11.494 -8.142 7.698 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -13.094 -7.394 7.476 1.00 0.00 H new ATOM 45 N LEU A 27 -12.195 -6.846 2.881 1.00 0.00 N ATOM 46 CA LEU A 27 -11.911 -6.922 1.418 1.00 0.00 C ATOM 47 C LEU A 27 -10.795 -5.942 1.045 1.00 0.00 C ATOM 48 O LEU A 27 -9.958 -6.224 0.211 1.00 0.00 O ATOM 49 CB LEU A 27 -13.220 -6.518 0.740 1.00 0.00 C ATOM 50 CG LEU A 27 -13.119 -6.776 -0.763 1.00 0.00 C ATOM 51 CD1 LEU A 27 -14.515 -7.034 -1.333 1.00 0.00 C ATOM 52 CD2 LEU A 27 -12.508 -5.552 -1.448 1.00 0.00 C ATOM 0 H LEU A 27 -13.156 -6.604 3.124 1.00 0.00 H new ATOM 0 HA LEU A 27 -11.581 -7.915 1.113 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -14.050 -7.085 1.162 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -13.427 -5.464 0.925 1.00 0.00 H new ATOM 0 HG LEU A 27 -12.488 -7.647 -0.941 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -14.442 -7.218 -2.405 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -14.952 -7.905 -0.844 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -15.147 -6.163 -1.156 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -12.435 -5.734 -2.520 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -13.140 -4.682 -1.270 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -11.513 -5.367 -1.043 1.00 0.00 H new ATOM 64 N VAL A 28 -10.783 -4.791 1.656 1.00 0.00 N ATOM 65 CA VAL A 28 -9.731 -3.784 1.340 1.00 0.00 C ATOM 66 C VAL A 28 -8.341 -4.351 1.643 1.00 0.00 C ATOM 67 O VAL A 28 -7.413 -4.188 0.876 1.00 0.00 O ATOM 68 CB VAL A 28 -10.045 -2.601 2.254 1.00 0.00 C ATOM 69 CG1 VAL A 28 -8.976 -1.519 2.084 1.00 0.00 C ATOM 70 CG2 VAL A 28 -11.414 -2.028 1.883 1.00 0.00 C ATOM 0 H VAL A 28 -11.459 -4.503 2.363 1.00 0.00 H new ATOM 0 HA VAL A 28 -9.727 -3.501 0.288 1.00 0.00 H new ATOM 0 HB VAL A 28 -10.055 -2.936 3.291 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -9.204 -0.677 2.738 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -8.000 -1.928 2.345 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -8.962 -1.181 1.048 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -11.643 -1.183 2.533 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -11.400 -1.695 0.845 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -12.176 -2.797 2.006 1.00 0.00 H new ATOM 80 N ILE A 29 -8.187 -5.011 2.759 1.00 0.00 N ATOM 81 CA ILE A 29 -6.860 -5.603 3.099 1.00 0.00 C ATOM 82 C ILE A 29 -6.498 -6.706 2.102 1.00 0.00 C ATOM 83 O ILE A 29 -5.356 -6.856 1.715 1.00 0.00 O ATOM 84 CB ILE A 29 -7.037 -6.185 4.501 1.00 0.00 C ATOM 85 CG1 ILE A 29 -7.377 -5.059 5.479 1.00 0.00 C ATOM 86 CG2 ILE A 29 -5.739 -6.864 4.939 1.00 0.00 C ATOM 87 CD1 ILE A 29 -7.694 -5.655 6.853 1.00 0.00 C ATOM 0 H ILE A 29 -8.921 -5.166 3.450 1.00 0.00 H new ATOM 0 HA ILE A 29 -6.057 -4.867 3.059 1.00 0.00 H new ATOM 0 HB ILE A 29 -7.845 -6.917 4.492 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -6.540 -4.365 5.556 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -8.231 -4.489 5.112 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -5.865 -7.279 5.939 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -5.494 -7.665 4.242 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -4.931 -6.132 4.949 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -7.936 -4.853 7.550 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -8.544 -6.332 6.769 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -6.827 -6.205 7.220 1.00 0.00 H new ATOM 99 N LEU A 30 -7.462 -7.480 1.686 1.00 0.00 N ATOM 100 CA LEU A 30 -7.175 -8.579 0.720 1.00 0.00 C ATOM 101 C LEU A 30 -6.609 -8.010 -0.586 1.00 0.00 C ATOM 102 O LEU A 30 -5.667 -8.535 -1.145 1.00 0.00 O ATOM 103 CB LEU A 30 -8.528 -9.244 0.473 1.00 0.00 C ATOM 104 CG LEU A 30 -8.327 -10.527 -0.333 1.00 0.00 C ATOM 105 CD1 LEU A 30 -9.487 -11.486 -0.062 1.00 0.00 C ATOM 106 CD2 LEU A 30 -8.287 -10.185 -1.824 1.00 0.00 C ATOM 0 H LEU A 30 -8.437 -7.399 1.973 1.00 0.00 H new ATOM 0 HA LEU A 30 -6.435 -9.282 1.102 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -9.012 -9.471 1.423 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -9.187 -8.563 -0.066 1.00 0.00 H new ATOM 0 HG LEU A 30 -7.390 -11.000 -0.040 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -9.344 -12.401 -0.637 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -9.520 -11.726 1.001 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -10.425 -11.015 -0.357 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -8.144 -11.097 -2.403 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -9.226 -9.715 -2.115 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -7.462 -9.499 -2.018 1.00 0.00 H new ATOM 118 N LEU A 31 -7.179 -6.945 -1.076 1.00 0.00 N ATOM 119 CA LEU A 31 -6.668 -6.339 -2.339 1.00 0.00 C ATOM 120 C LEU A 31 -5.228 -5.853 -2.154 1.00 0.00 C ATOM 121 O LEU A 31 -4.385 -6.040 -3.008 1.00 0.00 O ATOM 122 CB LEU A 31 -7.602 -5.162 -2.617 1.00 0.00 C ATOM 123 CG LEU A 31 -7.318 -4.607 -4.013 1.00 0.00 C ATOM 124 CD1 LEU A 31 -8.564 -3.898 -4.548 1.00 0.00 C ATOM 125 CD2 LEU A 31 -6.159 -3.611 -3.938 1.00 0.00 C ATOM 0 H LEU A 31 -7.977 -6.467 -0.657 1.00 0.00 H new ATOM 0 HA LEU A 31 -6.654 -7.053 -3.163 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -8.641 -5.483 -2.546 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -7.457 -4.384 -1.868 1.00 0.00 H new ATOM 0 HG LEU A 31 -7.053 -5.427 -4.681 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -8.359 -3.503 -5.543 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -9.391 -4.606 -4.602 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -8.831 -3.079 -3.881 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -5.955 -3.214 -4.933 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -6.425 -2.793 -3.269 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -5.270 -4.115 -3.559 1.00 0.00 H new ATOM 137 N GLY A 32 -4.938 -5.232 -1.043 1.00 0.00 N ATOM 138 CA GLY A 32 -3.551 -4.740 -0.806 1.00 0.00 C ATOM 139 C GLY A 32 -2.594 -5.930 -0.726 1.00 0.00 C ATOM 140 O GLY A 32 -1.479 -5.877 -1.204 1.00 0.00 O ATOM 0 H GLY A 32 -5.600 -5.044 -0.290 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -3.249 -4.070 -1.611 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -3.511 -4.165 0.119 1.00 0.00 H new ATOM 144 N VAL A 33 -3.023 -7.005 -0.123 1.00 0.00 N ATOM 145 CA VAL A 33 -2.140 -8.200 0.001 1.00 0.00 C ATOM 146 C VAL A 33 -1.689 -8.674 -1.384 1.00 0.00 C ATOM 147 O VAL A 33 -0.533 -8.983 -1.601 1.00 0.00 O ATOM 148 CB VAL A 33 -3.011 -9.264 0.670 1.00 0.00 C ATOM 149 CG1 VAL A 33 -2.279 -10.607 0.659 1.00 0.00 C ATOM 150 CG2 VAL A 33 -3.297 -8.852 2.115 1.00 0.00 C ATOM 0 H VAL A 33 -3.950 -7.108 0.290 1.00 0.00 H new ATOM 0 HA VAL A 33 -1.237 -7.988 0.573 1.00 0.00 H new ATOM 0 HB VAL A 33 -3.950 -9.359 0.125 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -2.901 -11.364 1.136 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -2.074 -10.901 -0.370 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -1.339 -10.514 1.203 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -3.918 -9.610 2.593 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -2.357 -8.757 2.659 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -3.820 -7.896 2.124 1.00 0.00 H new ATOM 160 N VAL A 34 -2.598 -8.744 -2.316 1.00 0.00 N ATOM 161 CA VAL A 34 -2.231 -9.185 -3.693 1.00 0.00 C ATOM 162 C VAL A 34 -1.181 -8.251 -4.301 1.00 0.00 C ATOM 163 O VAL A 34 -0.268 -8.684 -4.977 1.00 0.00 O ATOM 164 CB VAL A 34 -3.536 -9.112 -4.485 1.00 0.00 C ATOM 165 CG1 VAL A 34 -3.250 -9.353 -5.969 1.00 0.00 C ATOM 166 CG2 VAL A 34 -4.501 -10.182 -3.972 1.00 0.00 C ATOM 0 H VAL A 34 -3.583 -8.514 -2.184 1.00 0.00 H new ATOM 0 HA VAL A 34 -1.797 -10.185 -3.701 1.00 0.00 H new ATOM 0 HB VAL A 34 -3.983 -8.126 -4.359 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -4.182 -9.301 -6.532 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -2.561 -8.592 -6.335 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -2.803 -10.339 -6.098 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -5.433 -10.132 -4.535 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -4.053 -11.167 -4.099 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -4.706 -10.010 -2.915 1.00 0.00 H new ATOM 176 N GLY A 35 -1.302 -6.972 -4.073 1.00 0.00 N ATOM 177 CA GLY A 35 -0.307 -6.019 -4.643 1.00 0.00 C ATOM 178 C GLY A 35 1.096 -6.370 -4.142 1.00 0.00 C ATOM 179 O GLY A 35 2.058 -6.326 -4.883 1.00 0.00 O ATOM 0 H GLY A 35 -2.045 -6.546 -3.518 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -0.334 -6.059 -5.732 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -0.561 -4.999 -4.355 1.00 0.00 H new ATOM 183 N LEU A 36 1.224 -6.715 -2.889 1.00 0.00 N ATOM 184 CA LEU A 36 2.570 -7.068 -2.347 1.00 0.00 C ATOM 185 C LEU A 36 3.189 -8.216 -3.154 1.00 0.00 C ATOM 186 O LEU A 36 4.381 -8.254 -3.384 1.00 0.00 O ATOM 187 CB LEU A 36 2.313 -7.511 -0.907 1.00 0.00 C ATOM 188 CG LEU A 36 3.644 -7.793 -0.211 1.00 0.00 C ATOM 189 CD1 LEU A 36 4.362 -6.472 0.070 1.00 0.00 C ATOM 190 CD2 LEU A 36 3.386 -8.522 1.110 1.00 0.00 C ATOM 0 H LEU A 36 0.458 -6.768 -2.218 1.00 0.00 H new ATOM 0 HA LEU A 36 3.265 -6.230 -2.402 1.00 0.00 H new ATOM 0 HB2 LEU A 36 1.767 -6.736 -0.369 1.00 0.00 H new ATOM 0 HB3 LEU A 36 1.689 -8.405 -0.897 1.00 0.00 H new ATOM 0 HG LEU A 36 4.265 -8.416 -0.855 1.00 0.00 H new ATOM 0 HD11 LEU A 36 5.311 -6.672 0.566 1.00 0.00 H new ATOM 0 HD12 LEU A 36 4.547 -5.951 -0.870 1.00 0.00 H new ATOM 0 HD13 LEU A 36 3.740 -5.850 0.714 1.00 0.00 H new ATOM 0 HD21 LEU A 36 4.336 -8.723 1.606 1.00 0.00 H new ATOM 0 HD22 LEU A 36 2.765 -7.899 1.754 1.00 0.00 H new ATOM 0 HD23 LEU A 36 2.874 -9.464 0.912 1.00 0.00 H new ATOM 202 N SER A 37 2.388 -9.155 -3.577 1.00 0.00 N ATOM 203 CA SER A 37 2.925 -10.298 -4.370 1.00 0.00 C ATOM 204 C SER A 37 3.617 -9.798 -5.644 1.00 0.00 C ATOM 205 O SER A 37 4.730 -10.181 -5.947 1.00 0.00 O ATOM 206 CB SER A 37 1.697 -11.137 -4.721 1.00 0.00 C ATOM 207 OG SER A 37 2.115 -12.375 -5.283 1.00 0.00 O ATOM 0 H SER A 37 1.383 -9.180 -3.408 1.00 0.00 H new ATOM 0 HA SER A 37 3.671 -10.867 -3.816 1.00 0.00 H new ATOM 0 HB2 SER A 37 1.097 -11.314 -3.828 1.00 0.00 H new ATOM 0 HB3 SER A 37 1.065 -10.599 -5.428 1.00 0.00 H new ATOM 0 HG SER A 37 1.328 -12.915 -5.507 1.00 0.00 H new ATOM 213 N ALA A 38 2.969 -8.950 -6.394 1.00 0.00 N ATOM 214 CA ALA A 38 3.610 -8.404 -7.626 1.00 0.00 C ATOM 215 C ALA A 38 4.968 -7.781 -7.289 1.00 0.00 C ATOM 216 O ALA A 38 5.913 -7.878 -8.049 1.00 0.00 O ATOM 217 CB ALA A 38 2.644 -7.334 -8.136 1.00 0.00 C ATOM 0 H ALA A 38 2.025 -8.611 -6.209 1.00 0.00 H new ATOM 0 HA ALA A 38 3.793 -9.179 -8.371 1.00 0.00 H new ATOM 0 HB1 ALA A 38 3.046 -6.884 -9.044 1.00 0.00 H new ATOM 0 HB2 ALA A 38 1.678 -7.790 -8.354 1.00 0.00 H new ATOM 0 HB3 ALA A 38 2.518 -6.565 -7.374 1.00 0.00 H new ATOM 223 N LEU A 39 5.072 -7.140 -6.159 1.00 0.00 N ATOM 224 CA LEU A 39 6.367 -6.509 -5.773 1.00 0.00 C ATOM 225 C LEU A 39 7.034 -7.298 -4.643 1.00 0.00 C ATOM 226 O LEU A 39 6.643 -7.208 -3.496 1.00 0.00 O ATOM 227 CB LEU A 39 5.991 -5.106 -5.298 1.00 0.00 C ATOM 228 CG LEU A 39 5.041 -5.211 -4.106 1.00 0.00 C ATOM 229 CD1 LEU A 39 5.755 -4.736 -2.839 1.00 0.00 C ATOM 230 CD2 LEU A 39 3.813 -4.334 -4.358 1.00 0.00 C ATOM 0 H LEU A 39 4.316 -7.025 -5.484 1.00 0.00 H new ATOM 0 HA LEU A 39 7.077 -6.488 -6.600 1.00 0.00 H new ATOM 0 HB2 LEU A 39 6.887 -4.554 -5.015 1.00 0.00 H new ATOM 0 HB3 LEU A 39 5.517 -4.551 -6.107 1.00 0.00 H new ATOM 0 HG LEU A 39 4.730 -6.248 -3.979 1.00 0.00 H new ATOM 0 HD11 LEU A 39 5.077 -4.811 -1.989 1.00 0.00 H new ATOM 0 HD12 LEU A 39 6.631 -5.359 -2.660 1.00 0.00 H new ATOM 0 HD13 LEU A 39 6.066 -3.699 -2.964 1.00 0.00 H new ATOM 0 HD21 LEU A 39 3.133 -4.407 -3.509 1.00 0.00 H new ATOM 0 HD22 LEU A 39 4.126 -3.298 -4.484 1.00 0.00 H new ATOM 0 HD23 LEU A 39 3.304 -4.672 -5.261 1.00 0.00 H new ATOM 242 N THR A 40 8.033 -8.076 -4.957 1.00 0.00 N ATOM 243 CA THR A 40 8.714 -8.879 -3.901 1.00 0.00 C ATOM 244 C THR A 40 10.230 -8.896 -4.126 1.00 0.00 C ATOM 245 O THR A 40 10.885 -9.895 -3.908 1.00 0.00 O ATOM 246 CB THR A 40 8.134 -10.287 -4.044 1.00 0.00 C ATOM 247 OG1 THR A 40 6.730 -10.202 -4.251 1.00 0.00 O ATOM 248 CG2 THR A 40 8.417 -11.087 -2.772 1.00 0.00 C ATOM 0 H THR A 40 8.408 -8.191 -5.899 1.00 0.00 H new ATOM 0 HA THR A 40 8.553 -8.466 -2.905 1.00 0.00 H new ATOM 0 HB THR A 40 8.596 -10.786 -4.896 1.00 0.00 H new ATOM 0 HG1 THR A 40 6.535 -10.287 -5.208 1.00 0.00 H new ATOM 0 HG21 THR A 40 8.004 -12.090 -2.874 1.00 0.00 H new ATOM 0 HG22 THR A 40 9.494 -11.152 -2.615 1.00 0.00 H new ATOM 0 HG23 THR A 40 7.956 -10.589 -1.919 1.00 0.00 H new ATOM 256 N GLY A 41 10.792 -7.802 -4.562 1.00 0.00 N ATOM 257 CA GLY A 41 12.262 -7.774 -4.815 1.00 0.00 C ATOM 258 C GLY A 41 12.834 -6.423 -4.380 1.00 0.00 C ATOM 259 O GLY A 41 12.176 -5.405 -4.465 1.00 0.00 O ATOM 0 H GLY A 41 10.300 -6.929 -4.754 1.00 0.00 H new ATOM 0 HA2 GLY A 41 12.751 -8.580 -4.267 1.00 0.00 H new ATOM 0 HA3 GLY A 41 12.462 -7.941 -5.873 1.00 0.00 H new ATOM 263 N TYR A 42 14.054 -6.405 -3.913 1.00 0.00 N ATOM 264 CA TYR A 42 14.669 -5.117 -3.481 1.00 0.00 C ATOM 265 C TYR A 42 14.809 -4.163 -4.673 1.00 0.00 C ATOM 266 O TYR A 42 14.639 -4.548 -5.813 1.00 0.00 O ATOM 267 CB TYR A 42 16.048 -5.499 -2.942 1.00 0.00 C ATOM 268 CG TYR A 42 16.694 -4.289 -2.310 1.00 0.00 C ATOM 269 CD1 TYR A 42 16.393 -3.945 -0.985 1.00 0.00 C ATOM 270 CD2 TYR A 42 17.596 -3.510 -3.047 1.00 0.00 C ATOM 271 CE1 TYR A 42 16.992 -2.822 -0.400 1.00 0.00 C ATOM 272 CE2 TYR A 42 18.193 -2.389 -2.461 1.00 0.00 C ATOM 273 CZ TYR A 42 17.893 -2.045 -1.137 1.00 0.00 C ATOM 274 OH TYR A 42 18.483 -0.940 -0.560 1.00 0.00 O ATOM 0 H TYR A 42 14.651 -7.226 -3.812 1.00 0.00 H new ATOM 0 HA TYR A 42 14.063 -4.604 -2.735 1.00 0.00 H new ATOM 0 HB2 TYR A 42 15.955 -6.300 -2.208 1.00 0.00 H new ATOM 0 HB3 TYR A 42 16.674 -5.878 -3.750 1.00 0.00 H new ATOM 0 HD1 TYR A 42 15.699 -4.546 -0.415 1.00 0.00 H new ATOM 0 HD2 TYR A 42 17.830 -3.775 -4.067 1.00 0.00 H new ATOM 0 HE1 TYR A 42 16.758 -2.556 0.620 1.00 0.00 H new ATOM 0 HE2 TYR A 42 18.886 -1.788 -3.030 1.00 0.00 H new ATOM 0 HH TYR A 42 19.082 -0.514 -1.208 1.00 0.00 H new ATOM 284 N LEU A 43 15.125 -2.923 -4.416 1.00 0.00 N ATOM 285 CA LEU A 43 15.260 -1.938 -5.528 1.00 0.00 C ATOM 286 C LEU A 43 15.773 -0.601 -4.983 1.00 0.00 C ATOM 287 O LEU A 43 15.234 -0.059 -4.039 1.00 0.00 O ATOM 288 CB LEU A 43 13.848 -1.778 -6.091 1.00 0.00 C ATOM 289 CG LEU A 43 13.884 -0.863 -7.317 1.00 0.00 C ATOM 290 CD1 LEU A 43 14.540 -1.601 -8.486 1.00 0.00 C ATOM 291 CD2 LEU A 43 12.457 -0.470 -7.700 1.00 0.00 C ATOM 0 H LEU A 43 15.296 -2.549 -3.483 1.00 0.00 H new ATOM 0 HA LEU A 43 15.966 -2.267 -6.290 1.00 0.00 H new ATOM 0 HB2 LEU A 43 13.442 -2.752 -6.364 1.00 0.00 H new ATOM 0 HB3 LEU A 43 13.188 -1.359 -5.331 1.00 0.00 H new ATOM 0 HG LEU A 43 14.459 0.033 -7.085 1.00 0.00 H new ATOM 0 HD11 LEU A 43 14.566 -0.949 -9.359 1.00 0.00 H new ATOM 0 HD12 LEU A 43 15.557 -1.883 -8.214 1.00 0.00 H new ATOM 0 HD13 LEU A 43 13.965 -2.497 -8.719 1.00 0.00 H new ATOM 0 HD21 LEU A 43 12.481 0.182 -8.573 1.00 0.00 H new ATOM 0 HD22 LEU A 43 11.883 -1.367 -7.932 1.00 0.00 H new ATOM 0 HD23 LEU A 43 11.989 0.055 -6.868 1.00 0.00 H new ATOM 303 N ASP A 44 16.808 -0.064 -5.570 1.00 0.00 N ATOM 304 CA ASP A 44 17.342 1.244 -5.090 1.00 0.00 C ATOM 305 C ASP A 44 16.323 2.359 -5.344 1.00 0.00 C ATOM 306 O ASP A 44 15.253 2.128 -5.871 1.00 0.00 O ATOM 307 CB ASP A 44 18.611 1.477 -5.910 1.00 0.00 C ATOM 308 CG ASP A 44 19.659 0.425 -5.541 1.00 0.00 C ATOM 309 OD1 ASP A 44 19.496 -0.211 -4.513 1.00 0.00 O ATOM 310 OD2 ASP A 44 20.606 0.274 -6.295 1.00 0.00 O ATOM 0 H ASP A 44 17.307 -0.473 -6.360 1.00 0.00 H new ATOM 0 HA ASP A 44 17.544 1.240 -4.019 1.00 0.00 H new ATOM 0 HB2 ASP A 44 18.384 1.421 -6.975 1.00 0.00 H new ATOM 0 HB3 ASP A 44 19.001 2.477 -5.719 1.00 0.00 H new ATOM 315 N TYR A 45 16.648 3.568 -4.975 1.00 0.00 N ATOM 316 CA TYR A 45 15.691 4.692 -5.181 1.00 0.00 C ATOM 317 C TYR A 45 16.062 5.478 -6.442 1.00 0.00 C ATOM 318 O TYR A 45 17.185 5.912 -6.605 1.00 0.00 O ATOM 319 CB TYR A 45 15.838 5.570 -3.938 1.00 0.00 C ATOM 320 CG TYR A 45 17.065 6.439 -4.079 1.00 0.00 C ATOM 321 CD1 TYR A 45 18.316 5.956 -3.678 1.00 0.00 C ATOM 322 CD2 TYR A 45 16.951 7.730 -4.610 1.00 0.00 C ATOM 323 CE1 TYR A 45 19.453 6.762 -3.809 1.00 0.00 C ATOM 324 CE2 TYR A 45 18.087 8.537 -4.740 1.00 0.00 C ATOM 325 CZ TYR A 45 19.339 8.053 -4.339 1.00 0.00 C ATOM 326 OH TYR A 45 20.459 8.849 -4.466 1.00 0.00 O ATOM 0 H TYR A 45 17.534 3.826 -4.540 1.00 0.00 H new ATOM 0 HA TYR A 45 14.667 4.344 -5.315 1.00 0.00 H new ATOM 0 HB2 TYR A 45 14.951 6.191 -3.812 1.00 0.00 H new ATOM 0 HB3 TYR A 45 15.920 4.947 -3.047 1.00 0.00 H new ATOM 0 HD1 TYR A 45 18.404 4.961 -3.267 1.00 0.00 H new ATOM 0 HD2 TYR A 45 15.986 8.103 -4.919 1.00 0.00 H new ATOM 0 HE1 TYR A 45 20.418 6.388 -3.501 1.00 0.00 H new ATOM 0 HE2 TYR A 45 17.998 9.533 -5.149 1.00 0.00 H new ATOM 0 HH TYR A 45 20.204 9.713 -4.852 1.00 0.00 H new ATOM 336 N VAL A 46 15.127 5.665 -7.334 1.00 0.00 N ATOM 337 CA VAL A 46 15.428 6.426 -8.580 1.00 0.00 C ATOM 338 C VAL A 46 15.081 7.905 -8.393 1.00 0.00 C ATOM 339 O VAL A 46 15.048 8.409 -7.287 1.00 0.00 O ATOM 340 CB VAL A 46 14.538 5.798 -9.651 1.00 0.00 C ATOM 341 CG1 VAL A 46 13.153 6.445 -9.609 1.00 0.00 C ATOM 342 CG2 VAL A 46 15.165 6.025 -11.029 1.00 0.00 C ATOM 0 H VAL A 46 14.169 5.324 -7.254 1.00 0.00 H new ATOM 0 HA VAL A 46 16.483 6.379 -8.848 1.00 0.00 H new ATOM 0 HB VAL A 46 14.444 4.728 -9.464 1.00 0.00 H new ATOM 0 HG11 VAL A 46 12.519 5.996 -10.373 1.00 0.00 H new ATOM 0 HG12 VAL A 46 12.707 6.286 -8.627 1.00 0.00 H new ATOM 0 HG13 VAL A 46 13.245 7.515 -9.796 1.00 0.00 H new ATOM 0 HG21 VAL A 46 14.532 5.578 -11.795 1.00 0.00 H new ATOM 0 HG22 VAL A 46 15.258 7.095 -11.215 1.00 0.00 H new ATOM 0 HG23 VAL A 46 16.152 5.564 -11.060 1.00 0.00 H new ATOM 352 N LEU A 47 14.822 8.603 -9.464 1.00 0.00 N ATOM 353 CA LEU A 47 14.509 10.056 -9.349 1.00 0.00 C ATOM 354 C LEU A 47 13.242 10.262 -8.514 1.00 0.00 C ATOM 355 O LEU A 47 13.179 11.132 -7.669 1.00 0.00 O ATOM 356 CB LEU A 47 14.280 10.529 -10.785 1.00 0.00 C ATOM 357 CG LEU A 47 15.610 10.967 -11.398 1.00 0.00 C ATOM 358 CD1 LEU A 47 16.116 12.217 -10.677 1.00 0.00 C ATOM 359 CD2 LEU A 47 16.636 9.842 -11.248 1.00 0.00 C ATOM 0 H LEU A 47 14.813 8.231 -10.414 1.00 0.00 H new ATOM 0 HA LEU A 47 15.309 10.610 -8.858 1.00 0.00 H new ATOM 0 HB2 LEU A 47 13.842 9.726 -11.378 1.00 0.00 H new ATOM 0 HB3 LEU A 47 13.572 11.357 -10.797 1.00 0.00 H new ATOM 0 HG LEU A 47 15.467 11.190 -12.455 1.00 0.00 H new ATOM 0 HD11 LEU A 47 17.064 12.530 -11.114 1.00 0.00 H new ATOM 0 HD12 LEU A 47 15.385 13.019 -10.783 1.00 0.00 H new ATOM 0 HD13 LEU A 47 16.259 11.994 -9.620 1.00 0.00 H new ATOM 0 HD21 LEU A 47 17.585 10.154 -11.685 1.00 0.00 H new ATOM 0 HD22 LEU A 47 16.779 9.619 -10.191 1.00 0.00 H new ATOM 0 HD23 LEU A 47 16.276 8.950 -11.761 1.00 0.00 H new ATOM 371 N LEU A 48 12.231 9.469 -8.749 1.00 0.00 N ATOM 372 CA LEU A 48 10.971 9.619 -7.966 1.00 0.00 C ATOM 373 C LEU A 48 10.548 8.276 -7.364 1.00 0.00 C ATOM 374 O LEU A 48 10.149 7.376 -8.075 1.00 0.00 O ATOM 375 CB LEU A 48 9.932 10.097 -8.983 1.00 0.00 C ATOM 376 CG LEU A 48 9.352 11.437 -8.530 1.00 0.00 C ATOM 377 CD1 LEU A 48 8.587 12.079 -9.688 1.00 0.00 C ATOM 378 CD2 LEU A 48 8.398 11.208 -7.355 1.00 0.00 C ATOM 0 H LEU A 48 12.223 8.726 -9.448 1.00 0.00 H new ATOM 0 HA LEU A 48 11.086 10.314 -7.134 1.00 0.00 H new ATOM 0 HB2 LEU A 48 10.391 10.201 -9.966 1.00 0.00 H new ATOM 0 HB3 LEU A 48 9.136 9.359 -9.080 1.00 0.00 H new ATOM 0 HG LEU A 48 10.162 12.097 -8.219 1.00 0.00 H new ATOM 0 HD11 LEU A 48 8.173 13.034 -9.365 1.00 0.00 H new ATOM 0 HD12 LEU A 48 9.265 12.241 -10.526 1.00 0.00 H new ATOM 0 HD13 LEU A 48 7.777 11.419 -9.999 1.00 0.00 H new ATOM 0 HD21 LEU A 48 7.984 12.163 -7.031 1.00 0.00 H new ATOM 0 HD22 LEU A 48 7.588 10.548 -7.667 1.00 0.00 H new ATOM 0 HD23 LEU A 48 8.942 10.749 -6.529 1.00 0.00 H new ATOM 390 N PRO A 49 10.642 8.190 -6.064 1.00 0.00 N ATOM 391 CA PRO A 49 10.263 6.943 -5.355 1.00 0.00 C ATOM 392 C PRO A 49 8.745 6.749 -5.403 1.00 0.00 C ATOM 393 O PRO A 49 8.073 6.784 -4.391 1.00 0.00 O ATOM 394 CB PRO A 49 10.743 7.186 -3.926 1.00 0.00 C ATOM 395 CG PRO A 49 10.769 8.674 -3.780 1.00 0.00 C ATOM 396 CD PRO A 49 11.100 9.236 -5.136 1.00 0.00 C ATOM 0 HA PRO A 49 10.697 6.045 -5.794 1.00 0.00 H new ATOM 0 HB2 PRO A 49 10.071 6.729 -3.200 1.00 0.00 H new ATOM 0 HB3 PRO A 49 11.731 6.755 -3.762 1.00 0.00 H new ATOM 0 HG2 PRO A 49 9.805 9.046 -3.432 1.00 0.00 H new ATOM 0 HG3 PRO A 49 11.513 8.978 -3.043 1.00 0.00 H new ATOM 0 HD2 PRO A 49 10.589 10.182 -5.314 1.00 0.00 H new ATOM 0 HD3 PRO A 49 12.168 9.426 -5.242 1.00 0.00 H new ATOM 404 N ALA A 50 8.201 6.540 -6.571 1.00 0.00 N ATOM 405 CA ALA A 50 6.726 6.342 -6.686 1.00 0.00 C ATOM 406 C ALA A 50 6.294 5.114 -5.878 1.00 0.00 C ATOM 407 O ALA A 50 5.203 5.061 -5.348 1.00 0.00 O ATOM 408 CB ALA A 50 6.471 6.117 -8.176 1.00 0.00 C ATOM 0 H ALA A 50 8.714 6.498 -7.452 1.00 0.00 H new ATOM 0 HA ALA A 50 6.164 7.192 -6.300 1.00 0.00 H new ATOM 0 HB1 ALA A 50 5.405 5.963 -8.344 1.00 0.00 H new ATOM 0 HB2 ALA A 50 6.804 6.989 -8.738 1.00 0.00 H new ATOM 0 HB3 ALA A 50 7.022 5.238 -8.511 1.00 0.00 H new ATOM 414 N LEU A 51 7.144 4.126 -5.784 1.00 0.00 N ATOM 415 CA LEU A 51 6.780 2.896 -5.020 1.00 0.00 C ATOM 416 C LEU A 51 6.626 3.221 -3.531 1.00 0.00 C ATOM 417 O LEU A 51 5.642 2.874 -2.908 1.00 0.00 O ATOM 418 CB LEU A 51 7.949 1.932 -5.243 1.00 0.00 C ATOM 419 CG LEU A 51 7.563 0.535 -4.752 1.00 0.00 C ATOM 420 CD1 LEU A 51 8.348 -0.519 -5.536 1.00 0.00 C ATOM 421 CD2 LEU A 51 7.892 0.407 -3.263 1.00 0.00 C ATOM 0 H LEU A 51 8.074 4.117 -6.203 1.00 0.00 H new ATOM 0 HA LEU A 51 5.832 2.471 -5.349 1.00 0.00 H new ATOM 0 HB2 LEU A 51 8.209 1.898 -6.301 1.00 0.00 H new ATOM 0 HB3 LEU A 51 8.832 2.285 -4.710 1.00 0.00 H new ATOM 0 HG LEU A 51 6.495 0.382 -4.904 1.00 0.00 H new ATOM 0 HD11 LEU A 51 8.072 -1.514 -5.185 1.00 0.00 H new ATOM 0 HD12 LEU A 51 8.116 -0.431 -6.597 1.00 0.00 H new ATOM 0 HD13 LEU A 51 9.416 -0.364 -5.385 1.00 0.00 H new ATOM 0 HD21 LEU A 51 7.617 -0.588 -2.914 1.00 0.00 H new ATOM 0 HD22 LEU A 51 8.960 0.562 -3.112 1.00 0.00 H new ATOM 0 HD23 LEU A 51 7.334 1.156 -2.701 1.00 0.00 H new ATOM 433 N ALA A 52 7.593 3.882 -2.957 1.00 0.00 N ATOM 434 CA ALA A 52 7.496 4.243 -1.513 1.00 0.00 C ATOM 435 C ALA A 52 6.219 5.046 -1.251 1.00 0.00 C ATOM 436 O ALA A 52 5.506 4.802 -0.298 1.00 0.00 O ATOM 437 CB ALA A 52 8.732 5.099 -1.238 1.00 0.00 C ATOM 0 H ALA A 52 8.446 4.188 -3.425 1.00 0.00 H new ATOM 0 HA ALA A 52 7.455 3.364 -0.869 1.00 0.00 H new ATOM 0 HB1 ALA A 52 8.736 5.407 -0.192 1.00 0.00 H new ATOM 0 HB2 ALA A 52 9.630 4.519 -1.449 1.00 0.00 H new ATOM 0 HB3 ALA A 52 8.712 5.982 -1.876 1.00 0.00 H new ATOM 443 N ILE A 53 5.925 6.002 -2.089 1.00 0.00 N ATOM 444 CA ILE A 53 4.681 6.803 -1.902 1.00 0.00 C ATOM 445 C ILE A 53 3.445 5.926 -2.118 1.00 0.00 C ATOM 446 O ILE A 53 2.491 5.985 -1.369 1.00 0.00 O ATOM 447 CB ILE A 53 4.753 7.899 -2.966 1.00 0.00 C ATOM 448 CG1 ILE A 53 6.032 8.715 -2.771 1.00 0.00 C ATOM 449 CG2 ILE A 53 3.538 8.819 -2.835 1.00 0.00 C ATOM 450 CD1 ILE A 53 6.160 9.125 -1.302 1.00 0.00 C ATOM 0 H ILE A 53 6.492 6.264 -2.895 1.00 0.00 H new ATOM 0 HA ILE A 53 4.604 7.214 -0.896 1.00 0.00 H new ATOM 0 HB ILE A 53 4.759 7.443 -3.956 1.00 0.00 H new ATOM 0 HG12 ILE A 53 6.900 8.128 -3.072 1.00 0.00 H new ATOM 0 HG13 ILE A 53 6.011 9.601 -3.406 1.00 0.00 H new ATOM 0 HG21 ILE A 53 3.590 9.600 -3.593 1.00 0.00 H new ATOM 0 HG22 ILE A 53 2.626 8.239 -2.973 1.00 0.00 H new ATOM 0 HG23 ILE A 53 3.532 9.275 -1.845 1.00 0.00 H new ATOM 0 HD11 ILE A 53 7.072 9.706 -1.165 1.00 0.00 H new ATOM 0 HD12 ILE A 53 5.298 9.728 -1.016 1.00 0.00 H new ATOM 0 HD13 ILE A 53 6.201 8.233 -0.677 1.00 0.00 H new ATOM 462 N PHE A 54 3.455 5.115 -3.139 1.00 0.00 N ATOM 463 CA PHE A 54 2.283 4.229 -3.401 1.00 0.00 C ATOM 464 C PHE A 54 1.969 3.376 -2.167 1.00 0.00 C ATOM 465 O PHE A 54 0.831 3.258 -1.758 1.00 0.00 O ATOM 466 CB PHE A 54 2.716 3.343 -4.571 1.00 0.00 C ATOM 467 CG PHE A 54 1.556 2.483 -5.011 1.00 0.00 C ATOM 468 CD1 PHE A 54 0.620 2.981 -5.925 1.00 0.00 C ATOM 469 CD2 PHE A 54 1.416 1.185 -4.504 1.00 0.00 C ATOM 470 CE1 PHE A 54 -0.454 2.182 -6.335 1.00 0.00 C ATOM 471 CE2 PHE A 54 0.341 0.386 -4.912 1.00 0.00 C ATOM 472 CZ PHE A 54 -0.593 0.884 -5.827 1.00 0.00 C ATOM 0 H PHE A 54 4.223 5.026 -3.804 1.00 0.00 H new ATOM 0 HA PHE A 54 1.380 4.796 -3.627 1.00 0.00 H new ATOM 0 HB2 PHE A 54 3.059 3.961 -5.401 1.00 0.00 H new ATOM 0 HB3 PHE A 54 3.555 2.715 -4.273 1.00 0.00 H new ATOM 0 HD1 PHE A 54 0.726 3.983 -6.314 1.00 0.00 H new ATOM 0 HD2 PHE A 54 2.137 0.800 -3.798 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -1.174 2.566 -7.042 1.00 0.00 H new ATOM 0 HE2 PHE A 54 0.233 -0.615 -4.520 1.00 0.00 H new ATOM 0 HZ PHE A 54 -1.422 0.267 -6.142 1.00 0.00 H new ATOM 482 N ILE A 55 2.966 2.778 -1.573 1.00 0.00 N ATOM 483 CA ILE A 55 2.723 1.953 -0.354 1.00 0.00 C ATOM 484 C ILE A 55 2.195 2.828 0.788 1.00 0.00 C ATOM 485 O ILE A 55 1.262 2.468 1.478 1.00 0.00 O ATOM 486 CB ILE A 55 4.088 1.371 0.011 1.00 0.00 C ATOM 487 CG1 ILE A 55 4.583 0.475 -1.127 1.00 0.00 C ATOM 488 CG2 ILE A 55 3.963 0.544 1.292 1.00 0.00 C ATOM 489 CD1 ILE A 55 3.538 -0.605 -1.416 1.00 0.00 C ATOM 0 H ILE A 55 3.938 2.825 -1.879 1.00 0.00 H new ATOM 0 HA ILE A 55 1.979 1.176 -0.529 1.00 0.00 H new ATOM 0 HB ILE A 55 4.798 2.183 0.169 1.00 0.00 H new ATOM 0 HG12 ILE A 55 4.763 1.071 -2.022 1.00 0.00 H new ATOM 0 HG13 ILE A 55 5.533 0.014 -0.855 1.00 0.00 H new ATOM 0 HG21 ILE A 55 4.936 0.128 1.553 1.00 0.00 H new ATOM 0 HG22 ILE A 55 3.611 1.181 2.103 1.00 0.00 H new ATOM 0 HG23 ILE A 55 3.253 -0.267 1.133 1.00 0.00 H new ATOM 0 HD11 ILE A 55 3.889 -1.244 -2.226 1.00 0.00 H new ATOM 0 HD12 ILE A 55 3.380 -1.207 -0.521 1.00 0.00 H new ATOM 0 HD13 ILE A 55 2.599 -0.134 -1.706 1.00 0.00 H new ATOM 501 N GLY A 56 2.789 3.971 0.993 1.00 0.00 N ATOM 502 CA GLY A 56 2.315 4.876 2.080 1.00 0.00 C ATOM 503 C GLY A 56 0.824 5.171 1.899 1.00 0.00 C ATOM 504 O GLY A 56 0.040 5.032 2.817 1.00 0.00 O ATOM 0 H GLY A 56 3.583 4.318 0.455 1.00 0.00 H new ATOM 0 HA2 GLY A 56 2.488 4.413 3.052 1.00 0.00 H new ATOM 0 HA3 GLY A 56 2.883 5.806 2.064 1.00 0.00 H new ATOM 508 N LEU A 57 0.425 5.582 0.728 1.00 0.00 N ATOM 509 CA LEU A 57 -1.025 5.825 0.479 1.00 0.00 C ATOM 510 C LEU A 57 -1.817 4.522 0.616 1.00 0.00 C ATOM 511 O LEU A 57 -2.918 4.503 1.132 1.00 0.00 O ATOM 512 CB LEU A 57 -1.100 6.350 -0.955 1.00 0.00 C ATOM 513 CG LEU A 57 -2.270 7.326 -1.083 1.00 0.00 C ATOM 514 CD1 LEU A 57 -3.515 6.715 -0.440 1.00 0.00 C ATOM 515 CD2 LEU A 57 -1.920 8.636 -0.372 1.00 0.00 C ATOM 0 H LEU A 57 1.039 5.760 -0.067 1.00 0.00 H new ATOM 0 HA LEU A 57 -1.451 6.529 1.194 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -0.167 6.848 -1.220 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -1.227 5.520 -1.651 1.00 0.00 H new ATOM 0 HG LEU A 57 -2.465 7.524 -2.137 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -4.350 7.410 -0.531 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -3.764 5.781 -0.944 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -3.320 6.517 0.614 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -2.753 9.333 -0.462 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -1.726 8.437 0.682 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -1.031 9.072 -0.829 1.00 0.00 H new ATOM 527 N THR A 58 -1.267 3.432 0.157 1.00 0.00 N ATOM 528 CA THR A 58 -1.986 2.129 0.264 1.00 0.00 C ATOM 529 C THR A 58 -2.162 1.731 1.733 1.00 0.00 C ATOM 530 O THR A 58 -3.242 1.386 2.167 1.00 0.00 O ATOM 531 CB THR A 58 -1.083 1.122 -0.451 1.00 0.00 C ATOM 532 OG1 THR A 58 -0.918 1.515 -1.807 1.00 0.00 O ATOM 533 CG2 THR A 58 -1.718 -0.267 -0.393 1.00 0.00 C ATOM 0 H THR A 58 -0.350 3.386 -0.288 1.00 0.00 H new ATOM 0 HA THR A 58 -2.983 2.176 -0.173 1.00 0.00 H new ATOM 0 HB THR A 58 -0.110 1.094 0.040 1.00 0.00 H new ATOM 0 HG1 THR A 58 -0.056 1.969 -1.913 1.00 0.00 H new ATOM 0 HG21 THR A 58 -1.074 -0.983 -0.903 1.00 0.00 H new ATOM 0 HG22 THR A 58 -1.842 -0.567 0.647 1.00 0.00 H new ATOM 0 HG23 THR A 58 -2.692 -0.243 -0.882 1.00 0.00 H new ATOM 541 N ILE A 59 -1.103 1.765 2.495 1.00 0.00 N ATOM 542 CA ILE A 59 -1.211 1.420 3.943 1.00 0.00 C ATOM 543 C ILE A 59 -2.036 2.470 4.697 1.00 0.00 C ATOM 544 O ILE A 59 -2.877 2.138 5.510 1.00 0.00 O ATOM 545 CB ILE A 59 0.232 1.393 4.447 1.00 0.00 C ATOM 546 CG1 ILE A 59 1.009 0.313 3.690 1.00 0.00 C ATOM 547 CG2 ILE A 59 0.246 1.071 5.943 1.00 0.00 C ATOM 548 CD1 ILE A 59 2.488 0.392 4.071 1.00 0.00 C ATOM 0 H ILE A 59 -0.167 2.017 2.178 1.00 0.00 H new ATOM 0 HA ILE A 59 -1.718 0.468 4.101 1.00 0.00 H new ATOM 0 HB ILE A 59 0.695 2.366 4.281 1.00 0.00 H new ATOM 0 HG12 ILE A 59 0.612 -0.673 3.931 1.00 0.00 H new ATOM 0 HG13 ILE A 59 0.891 0.450 2.615 1.00 0.00 H new ATOM 0 HG21 ILE A 59 1.275 1.052 6.301 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -0.313 1.834 6.485 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -0.214 0.097 6.110 1.00 0.00 H new ATOM 0 HD11 ILE A 59 3.044 -0.376 3.533 1.00 0.00 H new ATOM 0 HD12 ILE A 59 2.880 1.375 3.808 1.00 0.00 H new ATOM 0 HD13 ILE A 59 2.596 0.234 5.144 1.00 0.00 H new ATOM 560 N TYR A 60 -1.813 3.729 4.439 1.00 0.00 N ATOM 561 CA TYR A 60 -2.607 4.779 5.144 1.00 0.00 C ATOM 562 C TYR A 60 -4.099 4.589 4.850 1.00 0.00 C ATOM 563 O TYR A 60 -4.928 4.595 5.740 1.00 0.00 O ATOM 564 CB TYR A 60 -2.126 6.113 4.563 1.00 0.00 C ATOM 565 CG TYR A 60 -2.778 7.264 5.293 1.00 0.00 C ATOM 566 CD1 TYR A 60 -2.294 7.666 6.545 1.00 0.00 C ATOM 567 CD2 TYR A 60 -3.872 7.922 4.721 1.00 0.00 C ATOM 568 CE1 TYR A 60 -2.905 8.728 7.222 1.00 0.00 C ATOM 569 CE2 TYR A 60 -4.484 8.982 5.399 1.00 0.00 C ATOM 570 CZ TYR A 60 -4.002 9.385 6.649 1.00 0.00 C ATOM 571 OH TYR A 60 -4.606 10.430 7.318 1.00 0.00 O ATOM 0 H TYR A 60 -1.121 4.076 3.775 1.00 0.00 H new ATOM 0 HA TYR A 60 -2.474 4.734 6.225 1.00 0.00 H new ATOM 0 HB2 TYR A 60 -1.042 6.186 4.649 1.00 0.00 H new ATOM 0 HB3 TYR A 60 -2.366 6.163 3.501 1.00 0.00 H new ATOM 0 HD1 TYR A 60 -1.450 7.157 6.987 1.00 0.00 H new ATOM 0 HD2 TYR A 60 -4.244 7.612 3.756 1.00 0.00 H new ATOM 0 HE1 TYR A 60 -2.531 9.041 8.186 1.00 0.00 H new ATOM 0 HE2 TYR A 60 -5.329 9.489 4.957 1.00 0.00 H new ATOM 0 HH TYR A 60 -5.350 10.775 6.782 1.00 0.00 H new ATOM 581 N ALA A 61 -4.448 4.432 3.601 1.00 0.00 N ATOM 582 CA ALA A 61 -5.880 4.212 3.242 1.00 0.00 C ATOM 583 C ALA A 61 -6.438 2.970 3.940 1.00 0.00 C ATOM 584 O ALA A 61 -7.567 2.955 4.388 1.00 0.00 O ATOM 585 CB ALA A 61 -5.879 4.016 1.727 1.00 0.00 C ATOM 0 H ALA A 61 -3.802 4.447 2.812 1.00 0.00 H new ATOM 0 HA ALA A 61 -6.507 5.047 3.553 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -6.899 3.848 1.381 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -5.475 4.906 1.245 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -5.263 3.154 1.472 1.00 0.00 H new ATOM 591 N ILE A 62 -5.664 1.925 4.027 1.00 0.00 N ATOM 592 CA ILE A 62 -6.160 0.685 4.691 1.00 0.00 C ATOM 593 C ILE A 62 -6.480 0.948 6.166 1.00 0.00 C ATOM 594 O ILE A 62 -7.506 0.534 6.667 1.00 0.00 O ATOM 595 CB ILE A 62 -5.015 -0.314 4.561 1.00 0.00 C ATOM 596 CG1 ILE A 62 -4.824 -0.670 3.086 1.00 0.00 C ATOM 597 CG2 ILE A 62 -5.348 -1.580 5.353 1.00 0.00 C ATOM 598 CD1 ILE A 62 -5.715 -1.860 2.733 1.00 0.00 C ATOM 0 H ILE A 62 -4.711 1.874 3.668 1.00 0.00 H new ATOM 0 HA ILE A 62 -7.080 0.319 4.236 1.00 0.00 H new ATOM 0 HB ILE A 62 -4.099 0.126 4.954 1.00 0.00 H new ATOM 0 HG12 ILE A 62 -5.075 0.185 2.458 1.00 0.00 H new ATOM 0 HG13 ILE A 62 -3.779 -0.913 2.891 1.00 0.00 H new ATOM 0 HG21 ILE A 62 -4.529 -2.293 5.260 1.00 0.00 H new ATOM 0 HG22 ILE A 62 -5.489 -1.325 6.403 1.00 0.00 H new ATOM 0 HG23 ILE A 62 -6.263 -2.024 4.961 1.00 0.00 H new ATOM 0 HD11 ILE A 62 -5.581 -2.116 1.682 1.00 0.00 H new ATOM 0 HD12 ILE A 62 -5.443 -2.715 3.352 1.00 0.00 H new ATOM 0 HD13 ILE A 62 -6.758 -1.599 2.913 1.00 0.00 H new ATOM 610 N GLN A 63 -5.614 1.627 6.867 1.00 0.00 N ATOM 611 CA GLN A 63 -5.887 1.917 8.305 1.00 0.00 C ATOM 612 C GLN A 63 -7.186 2.713 8.447 1.00 0.00 C ATOM 613 O GLN A 63 -7.977 2.474 9.338 1.00 0.00 O ATOM 614 CB GLN A 63 -4.697 2.746 8.780 1.00 0.00 C ATOM 615 CG GLN A 63 -3.429 1.892 8.726 1.00 0.00 C ATOM 616 CD GLN A 63 -2.225 2.736 9.141 1.00 0.00 C ATOM 617 OE1 GLN A 63 -2.310 3.948 9.200 1.00 0.00 O ATOM 618 NE2 GLN A 63 -1.099 2.146 9.432 1.00 0.00 N ATOM 0 H GLN A 63 -4.732 1.993 6.509 1.00 0.00 H new ATOM 0 HA GLN A 63 -6.006 1.006 8.892 1.00 0.00 H new ATOM 0 HB2 GLN A 63 -4.581 3.629 8.152 1.00 0.00 H new ATOM 0 HB3 GLN A 63 -4.868 3.099 9.797 1.00 0.00 H new ATOM 0 HG2 GLN A 63 -3.529 1.032 9.388 1.00 0.00 H new ATOM 0 HG3 GLN A 63 -3.283 1.503 7.718 1.00 0.00 H new ATOM 0 HE21 GLN A 63 -1.028 1.130 9.382 1.00 0.00 H new ATOM 0 HE22 GLN A 63 -0.289 2.701 9.709 1.00 0.00 H new ATOM 627 N ARG A 64 -7.413 3.655 7.577 1.00 0.00 N ATOM 628 CA ARG A 64 -8.664 4.460 7.665 1.00 0.00 C ATOM 629 C ARG A 64 -9.877 3.582 7.355 1.00 0.00 C ATOM 630 O ARG A 64 -10.845 3.560 8.089 1.00 0.00 O ATOM 631 CB ARG A 64 -8.508 5.551 6.609 1.00 0.00 C ATOM 632 CG ARG A 64 -7.455 6.558 7.070 1.00 0.00 C ATOM 633 CD ARG A 64 -7.409 7.732 6.092 1.00 0.00 C ATOM 634 NE ARG A 64 -6.988 7.133 4.796 1.00 0.00 N ATOM 635 CZ ARG A 64 -7.723 7.300 3.731 1.00 0.00 C ATOM 636 NH1 ARG A 64 -9.018 7.162 3.804 1.00 0.00 N ATOM 637 NH2 ARG A 64 -7.162 7.609 2.594 1.00 0.00 N ATOM 0 H ARG A 64 -6.789 3.903 6.810 1.00 0.00 H new ATOM 0 HA ARG A 64 -8.819 4.877 8.660 1.00 0.00 H new ATOM 0 HB2 ARG A 64 -8.213 5.111 5.656 1.00 0.00 H new ATOM 0 HB3 ARG A 64 -9.461 6.054 6.446 1.00 0.00 H new ATOM 0 HG2 ARG A 64 -7.692 6.915 8.072 1.00 0.00 H new ATOM 0 HG3 ARG A 64 -6.478 6.079 7.125 1.00 0.00 H new ATOM 0 HD2 ARG A 64 -8.383 8.214 6.007 1.00 0.00 H new ATOM 0 HD3 ARG A 64 -6.704 8.495 6.423 1.00 0.00 H new ATOM 0 HE ARG A 64 -6.125 6.592 4.741 1.00 0.00 H new ATOM 0 HH11 ARG A 64 -9.456 6.924 4.694 1.00 0.00 H new ATOM 0 HH12 ARG A 64 -9.593 7.293 2.971 1.00 0.00 H new ATOM 0 HH21 ARG A 64 -6.150 7.720 2.538 1.00 0.00 H new ATOM 0 HH22 ARG A 64 -7.736 7.740 1.761 1.00 0.00 H new ATOM 651 N LYS A 65 -9.832 2.856 6.271 1.00 0.00 N ATOM 652 CA LYS A 65 -10.972 1.960 5.928 1.00 0.00 C ATOM 653 C LYS A 65 -11.225 0.969 7.067 1.00 0.00 C ATOM 654 O LYS A 65 -12.333 0.832 7.548 1.00 0.00 O ATOM 655 CB LYS A 65 -10.532 1.229 4.658 1.00 0.00 C ATOM 656 CG LYS A 65 -11.046 1.989 3.433 1.00 0.00 C ATOM 657 CD LYS A 65 -10.123 3.173 3.134 1.00 0.00 C ATOM 658 CE LYS A 65 -10.720 4.007 1.997 1.00 0.00 C ATOM 659 NZ LYS A 65 -11.519 5.065 2.675 1.00 0.00 N ATOM 0 H LYS A 65 -9.056 2.845 5.609 1.00 0.00 H new ATOM 0 HA LYS A 65 -11.902 2.509 5.777 1.00 0.00 H new ATOM 0 HB2 LYS A 65 -9.445 1.156 4.625 1.00 0.00 H new ATOM 0 HB3 LYS A 65 -10.920 0.211 4.658 1.00 0.00 H new ATOM 0 HG2 LYS A 65 -11.089 1.323 2.572 1.00 0.00 H new ATOM 0 HG3 LYS A 65 -12.061 2.343 3.613 1.00 0.00 H new ATOM 0 HD2 LYS A 65 -10.001 3.788 4.026 1.00 0.00 H new ATOM 0 HD3 LYS A 65 -9.132 2.815 2.856 1.00 0.00 H new ATOM 0 HE2 LYS A 65 -9.939 4.441 1.373 1.00 0.00 H new ATOM 0 HE3 LYS A 65 -11.345 3.396 1.346 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 -11.863 5.747 1.969 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 -12.330 4.630 3.160 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 -10.923 5.558 3.371 1.00 0.00 H new ATOM 673 N ARG A 66 -10.206 0.283 7.511 1.00 0.00 N ATOM 674 CA ARG A 66 -10.384 -0.662 8.650 1.00 0.00 C ATOM 675 C ARG A 66 -10.908 0.094 9.875 1.00 0.00 C ATOM 676 O ARG A 66 -11.698 -0.417 10.643 1.00 0.00 O ATOM 677 CB ARG A 66 -8.989 -1.230 8.919 1.00 0.00 C ATOM 678 CG ARG A 66 -8.556 -2.099 7.735 1.00 0.00 C ATOM 679 CD ARG A 66 -7.226 -2.787 8.060 1.00 0.00 C ATOM 680 NE ARG A 66 -6.290 -1.679 8.406 1.00 0.00 N ATOM 681 CZ ARG A 66 -5.263 -1.908 9.177 1.00 0.00 C ATOM 682 NH1 ARG A 66 -5.335 -1.647 10.454 1.00 0.00 N ATOM 683 NH2 ARG A 66 -4.165 -2.400 8.674 1.00 0.00 N ATOM 0 H ARG A 66 -9.260 0.336 7.135 1.00 0.00 H new ATOM 0 HA ARG A 66 -11.103 -1.451 8.429 1.00 0.00 H new ATOM 0 HB2 ARG A 66 -8.277 -0.419 9.068 1.00 0.00 H new ATOM 0 HB3 ARG A 66 -8.995 -1.821 9.835 1.00 0.00 H new ATOM 0 HG2 ARG A 66 -9.320 -2.846 7.521 1.00 0.00 H new ATOM 0 HG3 ARG A 66 -8.450 -1.485 6.840 1.00 0.00 H new ATOM 0 HD2 ARG A 66 -7.336 -3.484 8.891 1.00 0.00 H new ATOM 0 HD3 ARG A 66 -6.860 -3.361 7.208 1.00 0.00 H new ATOM 0 HE ARG A 66 -6.453 -0.741 8.039 1.00 0.00 H new ATOM 0 HH11 ARG A 66 -6.194 -1.264 10.849 1.00 0.00 H new ATOM 0 HH12 ARG A 66 -4.532 -1.826 11.057 1.00 0.00 H new ATOM 0 HH21 ARG A 66 -4.109 -2.606 7.677 1.00 0.00 H new ATOM 0 HH22 ARG A 66 -3.363 -2.579 9.278 1.00 0.00 H new ATOM 697 N GLN A 67 -10.476 1.314 10.056 1.00 0.00 N ATOM 698 CA GLN A 67 -10.946 2.109 11.228 1.00 0.00 C ATOM 699 C GLN A 67 -10.661 3.595 10.996 1.00 0.00 C ATOM 700 O GLN A 67 -9.620 3.966 10.492 1.00 0.00 O ATOM 701 CB GLN A 67 -10.137 1.586 12.416 1.00 0.00 C ATOM 702 CG GLN A 67 -10.655 2.223 13.707 1.00 0.00 C ATOM 703 CD GLN A 67 -9.817 1.735 14.890 1.00 0.00 C ATOM 704 OE1 GLN A 67 -8.949 0.901 14.731 1.00 0.00 O ATOM 705 NE2 GLN A 67 -10.041 2.226 16.079 1.00 0.00 N ATOM 0 H GLN A 67 -9.818 1.794 9.443 1.00 0.00 H new ATOM 0 HA GLN A 67 -12.019 2.009 11.395 1.00 0.00 H new ATOM 0 HB2 GLN A 67 -10.219 0.501 12.475 1.00 0.00 H new ATOM 0 HB3 GLN A 67 -9.081 1.819 12.281 1.00 0.00 H new ATOM 0 HG2 GLN A 67 -10.603 3.309 13.635 1.00 0.00 H new ATOM 0 HG3 GLN A 67 -11.703 1.963 13.858 1.00 0.00 H new ATOM 0 HE21 GLN A 67 -10.770 2.927 16.212 1.00 0.00 H new ATOM 0 HE22 GLN A 67 -9.487 1.909 16.874 1.00 0.00 H new ATOM 714 N ALA A 68 -11.580 4.450 11.354 1.00 0.00 N ATOM 715 CA ALA A 68 -11.359 5.908 11.146 1.00 0.00 C ATOM 716 C ALA A 68 -12.378 6.725 11.944 1.00 0.00 C ATOM 717 O ALA A 68 -13.534 6.365 12.041 1.00 0.00 O ATOM 718 CB ALA A 68 -11.556 6.125 9.646 1.00 0.00 C ATOM 0 H ALA A 68 -12.473 4.202 11.781 1.00 0.00 H new ATOM 0 HA ALA A 68 -10.372 6.225 11.481 1.00 0.00 H new ATOM 0 HB1 ALA A 68 -11.410 7.179 9.409 1.00 0.00 H new ATOM 0 HB2 ALA A 68 -10.833 5.525 9.094 1.00 0.00 H new ATOM 0 HB3 ALA A 68 -12.566 5.826 9.365 1.00 0.00 H new ATOM 724 N ASP A 69 -11.961 7.820 12.515 1.00 0.00 N ATOM 725 CA ASP A 69 -12.911 8.661 13.299 1.00 0.00 C ATOM 726 C ASP A 69 -13.820 9.451 12.354 1.00 0.00 C ATOM 727 O ASP A 69 -13.401 9.903 11.307 1.00 0.00 O ATOM 728 CB ASP A 69 -12.027 9.610 14.110 1.00 0.00 C ATOM 729 CG ASP A 69 -12.891 10.407 15.086 1.00 0.00 C ATOM 730 OD1 ASP A 69 -14.072 10.113 15.176 1.00 0.00 O ATOM 731 OD2 ASP A 69 -12.360 11.298 15.729 1.00 0.00 O ATOM 0 H ASP A 69 -11.004 8.170 12.473 1.00 0.00 H new ATOM 0 HA ASP A 69 -13.560 8.063 13.939 1.00 0.00 H new ATOM 0 HB2 ASP A 69 -11.273 9.043 14.656 1.00 0.00 H new ATOM 0 HB3 ASP A 69 -11.495 10.288 13.442 1.00 0.00 H new TER 736 ASP A 69