USER MOD reduce.3.24.130724 H: found=0, std=0, add=302, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 304 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 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 GLN : amide:sc= -0.916 K(o=-0.92,f=-5.3!) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 109:sc= 1.12 USER MOD Single : A 11 SER OG : rot 116:sc= 1 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 35 ASN : amide:sc= 1.15 K(o=1.2,f=-0.16) USER MOD ----------------------------------------------------------------- ATOM 45 N LYS A 4 17.076 9.656 -2.222 1.00 1.16 N ATOM 46 CA LYS A 4 16.341 9.575 -0.916 1.00 1.13 C ATOM 47 C LYS A 4 16.203 10.959 -0.268 1.00 1.08 C ATOM 48 O LYS A 4 15.164 11.301 0.268 1.00 1.01 O ATOM 49 CB LYS A 4 17.188 8.641 -0.044 1.00 1.21 C ATOM 50 CG LYS A 4 17.060 7.201 -0.556 1.00 1.26 C ATOM 51 CD LYS A 4 15.703 6.622 -0.141 1.00 1.22 C ATOM 52 CE LYS A 4 15.372 5.407 -1.015 1.00 1.27 C ATOM 53 NZ LYS A 4 14.279 5.867 -1.920 1.00 1.21 N ATOM 0 HA LYS A 4 15.324 9.205 -1.045 1.00 1.13 H new ATOM 0 HB2 LYS A 4 18.232 8.954 -0.066 1.00 1.21 H new ATOM 0 HB3 LYS A 4 16.860 8.699 0.994 1.00 1.21 H new ATOM 0 HG2 LYS A 4 17.158 7.181 -1.641 1.00 1.26 H new ATOM 0 HG3 LYS A 4 17.866 6.589 -0.152 1.00 1.26 H new ATOM 0 HD2 LYS A 4 15.726 6.331 0.909 1.00 1.22 H new ATOM 0 HD3 LYS A 4 14.926 7.380 -0.245 1.00 1.22 H new ATOM 0 HE2 LYS A 4 16.243 5.081 -1.583 1.00 1.27 H new ATOM 0 HE3 LYS A 4 15.052 4.560 -0.408 1.00 1.27 H new ATOM 0 HZ1 LYS A 4 13.999 5.088 -2.549 1.00 1.21 H new ATOM 0 HZ2 LYS A 4 13.460 6.165 -1.352 1.00 1.21 H new ATOM 0 HZ3 LYS A 4 14.615 6.669 -2.490 1.00 1.21 H new ATOM 67 N VAL A 5 17.239 11.753 -0.320 1.00 1.12 N ATOM 68 CA VAL A 5 17.178 13.125 0.287 1.00 1.09 C ATOM 69 C VAL A 5 16.016 13.921 -0.312 1.00 1.01 C ATOM 70 O VAL A 5 15.217 14.508 0.399 1.00 0.97 O ATOM 71 CB VAL A 5 18.526 13.794 -0.026 1.00 1.17 C ATOM 72 CG1 VAL A 5 18.811 13.757 -1.532 1.00 1.19 C ATOM 73 CG2 VAL A 5 18.479 15.253 0.433 1.00 1.17 C ATOM 0 H VAL A 5 18.129 11.515 -0.757 1.00 1.12 H new ATOM 0 HA VAL A 5 17.007 13.080 1.363 1.00 1.09 H new ATOM 0 HB VAL A 5 19.315 13.254 0.497 1.00 1.17 H new ATOM 0 HG11 VAL A 5 19.770 14.235 -1.733 1.00 1.19 H new ATOM 0 HG12 VAL A 5 18.844 12.721 -1.871 1.00 1.19 H new ATOM 0 HG13 VAL A 5 18.022 14.288 -2.065 1.00 1.19 H new ATOM 0 HG21 VAL A 5 19.432 15.734 0.214 1.00 1.17 H new ATOM 0 HG22 VAL A 5 17.680 15.775 -0.094 1.00 1.17 H new ATOM 0 HG23 VAL A 5 18.291 15.291 1.506 1.00 1.17 H new ATOM 83 N GLN A 6 15.903 13.925 -1.610 1.00 1.00 N ATOM 84 CA GLN A 6 14.782 14.652 -2.264 1.00 0.94 C ATOM 85 C GLN A 6 13.487 13.882 -2.016 1.00 0.86 C ATOM 86 O GLN A 6 12.434 14.458 -1.812 1.00 0.80 O ATOM 87 CB GLN A 6 15.130 14.690 -3.757 1.00 0.97 C ATOM 88 CG GLN A 6 14.169 15.636 -4.490 1.00 0.93 C ATOM 89 CD GLN A 6 14.378 17.074 -4.007 1.00 0.95 C ATOM 90 OE1 GLN A 6 13.507 17.653 -3.393 1.00 0.91 O ATOM 91 NE2 GLN A 6 15.502 17.679 -4.258 1.00 1.03 N ATOM 0 H GLN A 6 16.543 13.453 -2.249 1.00 1.00 H new ATOM 0 HA GLN A 6 14.644 15.661 -1.877 1.00 0.94 H new ATOM 0 HB2 GLN A 6 16.158 15.025 -3.892 1.00 0.97 H new ATOM 0 HB3 GLN A 6 15.063 13.688 -4.181 1.00 0.97 H new ATOM 0 HG2 GLN A 6 14.337 15.577 -5.565 1.00 0.93 H new ATOM 0 HG3 GLN A 6 13.138 15.330 -4.312 1.00 0.93 H new ATOM 0 HE21 GLN A 6 16.237 17.196 -4.774 1.00 1.03 H new ATOM 0 HE22 GLN A 6 15.648 18.637 -3.939 1.00 1.03 H new ATOM 100 N TYR A 7 13.577 12.577 -2.003 1.00 0.89 N ATOM 101 CA TYR A 7 12.374 11.728 -1.741 1.00 0.84 C ATOM 102 C TYR A 7 11.765 12.110 -0.390 1.00 0.80 C ATOM 103 O TYR A 7 10.582 12.377 -0.287 1.00 0.74 O ATOM 104 CB TYR A 7 12.896 10.288 -1.704 1.00 0.92 C ATOM 105 CG TYR A 7 12.339 9.516 -2.875 1.00 0.94 C ATOM 106 CD1 TYR A 7 11.094 8.886 -2.771 1.00 0.96 C ATOM 107 CD2 TYR A 7 13.071 9.428 -4.064 1.00 0.99 C ATOM 108 CE1 TYR A 7 10.581 8.169 -3.858 1.00 1.01 C ATOM 109 CE2 TYR A 7 12.557 8.710 -5.150 1.00 1.03 C ATOM 110 CZ TYR A 7 11.313 8.081 -5.047 1.00 1.02 C ATOM 111 OH TYR A 7 10.809 7.373 -6.115 1.00 1.09 O ATOM 0 H TYR A 7 14.440 12.058 -2.164 1.00 0.89 H new ATOM 0 HA TYR A 7 11.601 11.855 -2.499 1.00 0.84 H new ATOM 0 HB2 TYR A 7 13.985 10.285 -1.739 1.00 0.92 H new ATOM 0 HB3 TYR A 7 12.605 9.809 -0.769 1.00 0.92 H new ATOM 0 HD1 TYR A 7 10.529 8.953 -1.853 1.00 0.96 H new ATOM 0 HD2 TYR A 7 14.032 9.914 -4.144 1.00 0.99 H new ATOM 0 HE1 TYR A 7 9.620 7.683 -3.779 1.00 1.01 H new ATOM 0 HE2 TYR A 7 13.122 8.642 -6.068 1.00 1.03 H new ATOM 0 HH TYR A 7 11.442 7.413 -6.862 1.00 1.09 H new ATOM 121 N LEU A 8 12.573 12.158 0.639 1.00 0.84 N ATOM 122 CA LEU A 8 12.057 12.549 1.988 1.00 0.81 C ATOM 123 C LEU A 8 11.634 14.020 1.958 1.00 0.76 C ATOM 124 O LEU A 8 10.561 14.383 2.402 1.00 0.70 O ATOM 125 CB LEU A 8 13.242 12.356 2.937 1.00 0.89 C ATOM 126 CG LEU A 8 13.538 10.865 3.096 1.00 0.95 C ATOM 127 CD1 LEU A 8 15.021 10.676 3.411 1.00 1.07 C ATOM 128 CD2 LEU A 8 12.698 10.305 4.240 1.00 0.99 C ATOM 0 H LEU A 8 13.569 11.943 0.604 1.00 0.84 H new ATOM 0 HA LEU A 8 11.193 11.961 2.297 1.00 0.81 H new ATOM 0 HB2 LEU A 8 14.120 12.871 2.547 1.00 0.89 H new ATOM 0 HB3 LEU A 8 13.018 12.798 3.908 1.00 0.89 H new ATOM 0 HG LEU A 8 13.293 10.340 2.173 1.00 0.95 H new ATOM 0 HD11 LEU A 8 15.236 9.614 3.525 1.00 1.07 H new ATOM 0 HD12 LEU A 8 15.621 11.082 2.596 1.00 1.07 H new ATOM 0 HD13 LEU A 8 15.266 11.197 4.336 1.00 1.07 H new ATOM 0 HD21 LEU A 8 12.906 9.241 4.357 1.00 0.99 H new ATOM 0 HD22 LEU A 8 12.947 10.827 5.164 1.00 0.99 H new ATOM 0 HD23 LEU A 8 11.640 10.446 4.017 1.00 0.99 H new ATOM 140 N THR A 9 12.479 14.862 1.422 1.00 0.80 N ATOM 141 CA THR A 9 12.157 16.325 1.333 1.00 0.78 C ATOM 142 C THR A 9 10.847 16.542 0.562 1.00 0.69 C ATOM 143 O THR A 9 9.955 17.231 1.021 1.00 0.66 O ATOM 144 CB THR A 9 13.335 16.955 0.575 1.00 0.85 C ATOM 145 OG1 THR A 9 14.542 16.711 1.284 1.00 0.93 O ATOM 146 CG2 THR A 9 13.126 18.464 0.450 1.00 0.88 C ATOM 0 H THR A 9 13.387 14.600 1.038 1.00 0.80 H new ATOM 0 HA THR A 9 12.022 16.771 2.319 1.00 0.78 H new ATOM 0 HB THR A 9 13.394 16.512 -0.419 1.00 0.85 H new ATOM 0 HG1 THR A 9 15.084 16.059 0.792 1.00 0.93 H new ATOM 0 HG21 THR A 9 13.965 18.904 -0.089 1.00 0.88 H new ATOM 0 HG22 THR A 9 12.202 18.659 -0.095 1.00 0.88 H new ATOM 0 HG23 THR A 9 13.061 18.906 1.444 1.00 0.88 H new ATOM 154 N ARG A 10 10.724 15.958 -0.606 1.00 0.68 N ATOM 155 CA ARG A 10 9.471 16.130 -1.411 1.00 0.61 C ATOM 156 C ARG A 10 8.271 15.489 -0.709 1.00 0.54 C ATOM 157 O ARG A 10 7.165 15.993 -0.766 1.00 0.48 O ATOM 158 CB ARG A 10 9.745 15.414 -2.733 1.00 0.64 C ATOM 159 CG ARG A 10 10.481 16.352 -3.701 1.00 0.70 C ATOM 160 CD ARG A 10 9.675 17.641 -3.914 1.00 0.67 C ATOM 161 NE ARG A 10 8.341 17.191 -4.416 1.00 0.62 N ATOM 162 CZ ARG A 10 7.265 17.825 -4.069 1.00 0.55 C ATOM 163 NH1 ARG A 10 6.874 18.853 -4.746 1.00 0.56 N ATOM 164 NH2 ARG A 10 6.582 17.432 -3.042 1.00 0.51 N ATOM 0 H ARG A 10 11.437 15.369 -1.037 1.00 0.68 H new ATOM 0 HA ARG A 10 9.228 17.184 -1.548 1.00 0.61 H new ATOM 0 HB2 ARG A 10 10.344 14.521 -2.554 1.00 0.64 H new ATOM 0 HB3 ARG A 10 8.806 15.084 -3.178 1.00 0.64 H new ATOM 0 HG2 ARG A 10 11.467 16.594 -3.304 1.00 0.70 H new ATOM 0 HG3 ARG A 10 10.636 15.850 -4.656 1.00 0.70 H new ATOM 0 HD2 ARG A 10 9.577 18.202 -2.985 1.00 0.67 H new ATOM 0 HD3 ARG A 10 10.165 18.298 -4.633 1.00 0.67 H new ATOM 0 HE ARG A 10 8.277 16.382 -5.034 1.00 0.62 H new ATOM 0 HH11 ARG A 10 7.412 19.166 -5.554 1.00 0.56 H new ATOM 0 HH12 ARG A 10 6.027 19.352 -4.473 1.00 0.56 H new ATOM 0 HH21 ARG A 10 6.890 16.622 -2.504 1.00 0.51 H new ATOM 0 HH22 ARG A 10 5.736 17.932 -2.771 1.00 0.51 H new ATOM 178 N SER A 11 8.486 14.387 -0.056 1.00 0.56 N ATOM 179 CA SER A 11 7.376 13.692 0.669 1.00 0.52 C ATOM 180 C SER A 11 6.977 14.498 1.906 1.00 0.49 C ATOM 181 O SER A 11 5.820 14.572 2.273 1.00 0.44 O ATOM 182 CB SER A 11 7.959 12.349 1.090 1.00 0.59 C ATOM 183 OG SER A 11 8.319 11.600 -0.066 1.00 0.64 O ATOM 0 H SER A 11 9.394 13.927 0.011 1.00 0.56 H new ATOM 0 HA SER A 11 6.486 13.579 0.050 1.00 0.52 H new ATOM 0 HB2 SER A 11 8.833 12.503 1.722 1.00 0.59 H new ATOM 0 HB3 SER A 11 7.231 11.795 1.682 1.00 0.59 H new ATOM 0 HG SER A 11 9.289 11.460 -0.076 1.00 0.64 H new ATOM 189 N ALA A 12 7.942 15.110 2.540 1.00 0.53 N ATOM 190 CA ALA A 12 7.667 15.931 3.751 1.00 0.53 C ATOM 191 C ALA A 12 6.896 17.179 3.352 1.00 0.49 C ATOM 192 O ALA A 12 6.069 17.683 4.089 1.00 0.47 O ATOM 193 CB ALA A 12 9.044 16.303 4.289 1.00 0.61 C ATOM 0 H ALA A 12 8.923 15.074 2.264 1.00 0.53 H new ATOM 0 HA ALA A 12 7.070 15.403 4.494 1.00 0.53 H new ATOM 0 HB1 ALA A 12 8.932 16.912 5.186 1.00 0.61 H new ATOM 0 HB2 ALA A 12 9.597 15.396 4.533 1.00 0.61 H new ATOM 0 HB3 ALA A 12 9.589 16.868 3.533 1.00 0.61 H new ATOM 199 N ILE A 13 7.171 17.674 2.184 1.00 0.50 N ATOM 200 CA ILE A 13 6.478 18.884 1.691 1.00 0.48 C ATOM 201 C ILE A 13 5.233 18.491 0.882 1.00 0.41 C ATOM 202 O ILE A 13 4.365 19.312 0.658 1.00 0.40 O ATOM 203 CB ILE A 13 7.496 19.605 0.807 1.00 0.55 C ATOM 204 CG1 ILE A 13 7.062 21.061 0.612 1.00 0.59 C ATOM 205 CG2 ILE A 13 7.569 18.911 -0.552 1.00 0.53 C ATOM 206 CD1 ILE A 13 8.211 21.861 -0.005 1.00 0.73 C ATOM 0 H ILE A 13 7.859 17.283 1.540 1.00 0.50 H new ATOM 0 HA ILE A 13 6.136 19.521 2.507 1.00 0.48 H new ATOM 0 HB ILE A 13 8.476 19.578 1.284 1.00 0.55 H new ATOM 0 HG12 ILE A 13 6.186 21.106 -0.035 1.00 0.59 H new ATOM 0 HG13 ILE A 13 6.775 21.497 1.569 1.00 0.59 H new ATOM 0 HG21 ILE A 13 8.294 19.424 -1.184 1.00 0.53 H new ATOM 0 HG22 ILE A 13 7.876 17.874 -0.415 1.00 0.53 H new ATOM 0 HG23 ILE A 13 6.589 18.939 -1.028 1.00 0.53 H new ATOM 0 HD11 ILE A 13 7.900 22.897 -0.143 1.00 0.73 H new ATOM 0 HD12 ILE A 13 9.075 21.827 0.658 1.00 0.73 H new ATOM 0 HD13 ILE A 13 8.477 21.430 -0.970 1.00 0.73 H new ATOM 218 N ARG A 14 5.142 17.245 0.433 1.00 0.37 N ATOM 219 CA ARG A 14 3.940 16.811 -0.370 1.00 0.31 C ATOM 220 C ARG A 14 2.686 17.440 0.225 1.00 0.27 C ATOM 221 O ARG A 14 1.871 18.017 -0.471 1.00 0.26 O ATOM 222 CB ARG A 14 3.890 15.287 -0.229 1.00 0.31 C ATOM 223 CG ARG A 14 2.498 14.770 -0.622 1.00 0.26 C ATOM 224 CD ARG A 14 2.658 13.465 -1.406 1.00 0.32 C ATOM 225 NE ARG A 14 1.277 12.926 -1.538 1.00 0.31 N ATOM 226 CZ ARG A 14 0.756 12.723 -2.710 1.00 0.35 C ATOM 227 NH1 ARG A 14 0.923 13.589 -3.661 1.00 0.34 N ATOM 228 NH2 ARG A 14 0.067 11.644 -2.927 1.00 0.43 N ATOM 0 H ARG A 14 5.843 16.520 0.588 1.00 0.37 H new ATOM 0 HA ARG A 14 4.001 17.115 -1.415 1.00 0.31 H new ATOM 0 HB2 ARG A 14 4.650 14.830 -0.863 1.00 0.31 H new ATOM 0 HB3 ARG A 14 4.117 15.001 0.798 1.00 0.31 H new ATOM 0 HG2 ARG A 14 1.892 14.603 0.269 1.00 0.26 H new ATOM 0 HG3 ARG A 14 1.977 15.512 -1.227 1.00 0.26 H new ATOM 0 HD2 ARG A 14 3.108 13.644 -2.383 1.00 0.32 H new ATOM 0 HD3 ARG A 14 3.307 12.765 -0.880 1.00 0.32 H new ATOM 0 HE ARG A 14 0.735 12.714 -0.700 1.00 0.31 H new ATOM 0 HH11 ARG A 14 1.466 14.435 -3.490 1.00 0.34 H new ATOM 0 HH12 ARG A 14 0.511 13.424 -4.579 1.00 0.34 H new ATOM 0 HH21 ARG A 14 -0.062 10.962 -2.179 1.00 0.43 H new ATOM 0 HH22 ARG A 14 -0.345 11.478 -3.845 1.00 0.43 H new ATOM 465 N LEU A 29 -7.403 2.802 3.098 1.00 0.51 N ATOM 466 CA LEU A 29 -8.335 1.906 2.358 1.00 0.52 C ATOM 467 C LEU A 29 -7.543 1.214 1.248 1.00 0.54 C ATOM 468 O LEU A 29 -7.654 0.020 1.037 1.00 0.55 O ATOM 469 CB LEU A 29 -9.442 2.836 1.814 1.00 0.55 C ATOM 470 CG LEU A 29 -9.545 2.762 0.284 1.00 0.58 C ATOM 471 CD1 LEU A 29 -10.273 1.481 -0.126 1.00 0.62 C ATOM 472 CD2 LEU A 29 -10.330 3.970 -0.226 1.00 0.62 C ATOM 0 HA LEU A 29 -8.782 1.120 2.967 1.00 0.52 H new ATOM 0 HB2 LEU A 29 -10.399 2.560 2.257 1.00 0.55 H new ATOM 0 HB3 LEU A 29 -9.235 3.863 2.116 1.00 0.55 H new ATOM 0 HG LEU A 29 -8.543 2.761 -0.145 1.00 0.58 H new ATOM 0 HD11 LEU A 29 -10.343 1.434 -1.213 1.00 0.62 H new ATOM 0 HD12 LEU A 29 -9.720 0.616 0.240 1.00 0.62 H new ATOM 0 HD13 LEU A 29 -11.275 1.479 0.303 1.00 0.62 H new ATOM 0 HD21 LEU A 29 -10.406 3.922 -1.312 1.00 0.62 H new ATOM 0 HD22 LEU A 29 -11.330 3.964 0.208 1.00 0.62 H new ATOM 0 HD23 LEU A 29 -9.815 4.887 0.062 1.00 0.62 H new ATOM 484 N GLN A 30 -6.726 1.968 0.550 1.00 0.55 N ATOM 485 CA GLN A 30 -5.904 1.376 -0.541 1.00 0.58 C ATOM 486 C GLN A 30 -4.998 0.282 0.024 1.00 0.57 C ATOM 487 O GLN A 30 -4.946 -0.818 -0.489 1.00 0.57 O ATOM 488 CB GLN A 30 -5.080 2.537 -1.111 1.00 0.64 C ATOM 489 CG GLN A 30 -5.893 3.258 -2.196 1.00 0.68 C ATOM 490 CD GLN A 30 -5.193 4.559 -2.594 1.00 0.70 C ATOM 491 OE1 GLN A 30 -5.767 5.627 -2.512 1.00 0.67 O ATOM 492 NE2 GLN A 30 -3.968 4.518 -3.032 1.00 0.80 N ATOM 0 H GLN A 30 -6.597 2.970 0.693 1.00 0.55 H new ATOM 0 HA GLN A 30 -6.516 0.911 -1.314 1.00 0.58 H new ATOM 0 HB2 GLN A 30 -4.816 3.234 -0.316 1.00 0.64 H new ATOM 0 HB3 GLN A 30 -4.146 2.163 -1.530 1.00 0.64 H new ATOM 0 HG2 GLN A 30 -6.004 2.613 -3.068 1.00 0.68 H new ATOM 0 HG3 GLN A 30 -6.896 3.473 -1.828 1.00 0.68 H new ATOM 0 HE21 GLN A 30 -3.481 3.624 -3.103 1.00 0.80 H new ATOM 0 HE22 GLN A 30 -3.495 5.380 -3.304 1.00 0.80 H new ATOM 501 N ASN A 31 -4.306 0.569 1.095 1.00 0.56 N ATOM 502 CA ASN A 31 -3.414 -0.457 1.720 1.00 0.57 C ATOM 503 C ASN A 31 -4.221 -1.718 2.041 1.00 0.53 C ATOM 504 O ASN A 31 -3.812 -2.823 1.742 1.00 0.55 O ATOM 505 CB ASN A 31 -2.888 0.187 3.008 1.00 0.59 C ATOM 506 CG ASN A 31 -1.608 0.963 2.706 1.00 0.62 C ATOM 507 OD1 ASN A 31 -0.532 0.411 2.724 1.00 0.73 O ATOM 508 ND2 ASN A 31 -1.680 2.229 2.425 1.00 0.65 N ATOM 0 H ASN A 31 -4.319 1.473 1.567 1.00 0.56 H new ATOM 0 HA ASN A 31 -2.599 -0.752 1.059 1.00 0.57 H new ATOM 0 HB2 ASN A 31 -3.641 0.855 3.426 1.00 0.59 H new ATOM 0 HB3 ASN A 31 -2.692 -0.581 3.757 1.00 0.59 H new ATOM 0 HD21 ASN A 31 -0.830 2.755 2.220 1.00 0.65 H new ATOM 0 HD22 ASN A 31 -2.586 2.697 2.409 1.00 0.65 H new ATOM 515 N LEU A 32 -5.374 -1.544 2.626 1.00 0.48 N ATOM 516 CA LEU A 32 -6.245 -2.699 2.960 1.00 0.45 C ATOM 517 C LEU A 32 -6.699 -3.382 1.676 1.00 0.44 C ATOM 518 O LEU A 32 -6.645 -4.583 1.561 1.00 0.44 O ATOM 519 CB LEU A 32 -7.433 -2.097 3.716 1.00 0.44 C ATOM 520 CG LEU A 32 -8.316 -3.218 4.269 1.00 0.66 C ATOM 521 CD1 LEU A 32 -8.408 -3.093 5.789 1.00 0.92 C ATOM 522 CD2 LEU A 32 -9.715 -3.105 3.667 1.00 1.06 C ATOM 0 H LEU A 32 -5.753 -0.634 2.890 1.00 0.48 H new ATOM 0 HA LEU A 32 -5.736 -3.454 3.560 1.00 0.45 H new ATOM 0 HB2 LEU A 32 -7.076 -1.467 4.531 1.00 0.44 H new ATOM 0 HB3 LEU A 32 -8.014 -1.459 3.050 1.00 0.44 H new ATOM 0 HG LEU A 32 -7.882 -4.183 4.009 1.00 0.66 H new ATOM 0 HD11 LEU A 32 -9.037 -3.892 6.182 1.00 0.92 H new ATOM 0 HD12 LEU A 32 -7.410 -3.170 6.221 1.00 0.92 H new ATOM 0 HD13 LEU A 32 -8.842 -2.128 6.049 1.00 0.92 H new ATOM 0 HD21 LEU A 32 -10.346 -3.903 4.060 1.00 1.06 H new ATOM 0 HD22 LEU A 32 -10.147 -2.139 3.929 1.00 1.06 H new ATOM 0 HD23 LEU A 32 -9.653 -3.193 2.582 1.00 1.06 H new ATOM 534 N PHE A 33 -7.118 -2.623 0.702 1.00 0.46 N ATOM 535 CA PHE A 33 -7.552 -3.233 -0.591 1.00 0.47 C ATOM 536 C PHE A 33 -6.395 -4.049 -1.183 1.00 0.48 C ATOM 537 O PHE A 33 -6.571 -5.177 -1.605 1.00 0.48 O ATOM 538 CB PHE A 33 -7.905 -2.051 -1.501 1.00 0.52 C ATOM 539 CG PHE A 33 -9.249 -2.294 -2.143 1.00 0.91 C ATOM 540 CD1 PHE A 33 -9.335 -3.016 -3.341 1.00 1.35 C ATOM 541 CD2 PHE A 33 -10.411 -1.802 -1.539 1.00 1.17 C ATOM 542 CE1 PHE A 33 -10.583 -3.243 -3.933 1.00 1.80 C ATOM 543 CE2 PHE A 33 -11.659 -2.029 -2.132 1.00 1.68 C ATOM 544 CZ PHE A 33 -11.744 -2.751 -3.329 1.00 1.92 C ATOM 0 H PHE A 33 -7.180 -1.606 0.743 1.00 0.46 H new ATOM 0 HA PHE A 33 -8.400 -3.908 -0.472 1.00 0.47 H new ATOM 0 HB2 PHE A 33 -7.928 -1.127 -0.923 1.00 0.52 H new ATOM 0 HB3 PHE A 33 -7.141 -1.928 -2.268 1.00 0.52 H new ATOM 0 HD1 PHE A 33 -8.439 -3.397 -3.807 1.00 1.35 H new ATOM 0 HD2 PHE A 33 -10.345 -1.247 -0.615 1.00 1.17 H new ATOM 0 HE1 PHE A 33 -10.649 -3.798 -4.857 1.00 1.80 H new ATOM 0 HE2 PHE A 33 -12.556 -1.647 -1.666 1.00 1.68 H new ATOM 0 HZ PHE A 33 -12.707 -2.928 -3.786 1.00 1.92 H new ATOM 554 N ILE A 34 -5.208 -3.491 -1.194 1.00 0.51 N ATOM 555 CA ILE A 34 -4.027 -4.232 -1.737 1.00 0.55 C ATOM 556 C ILE A 34 -3.621 -5.364 -0.778 1.00 0.53 C ATOM 557 O ILE A 34 -3.335 -6.469 -1.202 1.00 0.54 O ATOM 558 CB ILE A 34 -2.904 -3.187 -1.844 1.00 0.62 C ATOM 559 CG1 ILE A 34 -3.317 -2.033 -2.777 1.00 0.66 C ATOM 560 CG2 ILE A 34 -1.644 -3.849 -2.404 1.00 0.69 C ATOM 561 CD1 ILE A 34 -4.165 -2.562 -3.937 1.00 0.67 C ATOM 0 H ILE A 34 -5.006 -2.552 -0.849 1.00 0.51 H new ATOM 0 HA ILE A 34 -4.242 -4.693 -2.701 1.00 0.55 H new ATOM 0 HB ILE A 34 -2.711 -2.786 -0.849 1.00 0.62 H new ATOM 0 HG12 ILE A 34 -3.881 -1.288 -2.216 1.00 0.66 H new ATOM 0 HG13 ILE A 34 -2.429 -1.535 -3.165 1.00 0.66 H new ATOM 0 HG21 ILE A 34 -0.847 -3.109 -2.480 1.00 0.69 H new ATOM 0 HG22 ILE A 34 -1.330 -4.653 -1.739 1.00 0.69 H new ATOM 0 HG23 ILE A 34 -1.856 -4.257 -3.392 1.00 0.69 H new ATOM 0 HD11 ILE A 34 -4.449 -1.734 -4.587 1.00 0.67 H new ATOM 0 HD12 ILE A 34 -3.588 -3.290 -4.507 1.00 0.67 H new ATOM 0 HD13 ILE A 34 -5.063 -3.039 -3.544 1.00 0.67 H new ATOM 573 N ASN A 35 -3.607 -5.106 0.510 1.00 0.52 N ATOM 574 CA ASN A 35 -3.232 -6.169 1.483 1.00 0.53 C ATOM 575 C ASN A 35 -4.330 -7.214 1.525 1.00 0.47 C ATOM 576 O ASN A 35 -4.071 -8.402 1.497 1.00 0.48 O ATOM 577 CB ASN A 35 -3.087 -5.470 2.840 1.00 0.56 C ATOM 578 CG ASN A 35 -1.676 -4.904 2.974 1.00 0.64 C ATOM 579 OD1 ASN A 35 -0.808 -5.533 3.537 1.00 0.73 O ATOM 580 ND2 ASN A 35 -1.405 -3.735 2.478 1.00 0.67 N ATOM 0 H ASN A 35 -3.840 -4.203 0.924 1.00 0.52 H new ATOM 0 HA ASN A 35 -2.305 -6.674 1.210 1.00 0.53 H new ATOM 0 HB2 ASN A 35 -3.821 -4.669 2.929 1.00 0.56 H new ATOM 0 HB3 ASN A 35 -3.285 -6.175 3.647 1.00 0.56 H new ATOM 0 HD21 ASN A 35 -0.464 -3.350 2.564 1.00 0.67 H new ATOM 0 HD22 ASN A 35 -2.133 -3.201 2.003 1.00 0.67 H new ATOM 587 N PHE A 36 -5.559 -6.777 1.570 1.00 0.43 N ATOM 588 CA PHE A 36 -6.684 -7.750 1.594 1.00 0.40 C ATOM 589 C PHE A 36 -6.638 -8.618 0.333 1.00 0.39 C ATOM 590 O PHE A 36 -6.724 -9.830 0.395 1.00 0.39 O ATOM 591 CB PHE A 36 -7.966 -6.908 1.639 1.00 0.40 C ATOM 592 CG PHE A 36 -9.176 -7.811 1.555 1.00 0.45 C ATOM 593 CD1 PHE A 36 -9.539 -8.601 2.651 1.00 0.57 C ATOM 594 CD2 PHE A 36 -9.933 -7.855 0.378 1.00 0.52 C ATOM 595 CE1 PHE A 36 -10.658 -9.438 2.571 1.00 0.68 C ATOM 596 CE2 PHE A 36 -11.051 -8.691 0.298 1.00 0.63 C ATOM 597 CZ PHE A 36 -11.416 -9.483 1.394 1.00 0.69 C ATOM 0 H PHE A 36 -5.830 -5.794 1.591 1.00 0.43 H new ATOM 0 HA PHE A 36 -6.632 -8.422 2.450 1.00 0.40 H new ATOM 0 HB2 PHE A 36 -7.998 -6.327 2.561 1.00 0.40 H new ATOM 0 HB3 PHE A 36 -7.974 -6.197 0.813 1.00 0.40 H new ATOM 0 HD1 PHE A 36 -8.956 -8.565 3.559 1.00 0.57 H new ATOM 0 HD2 PHE A 36 -9.654 -7.244 -0.467 1.00 0.52 H new ATOM 0 HE1 PHE A 36 -10.937 -10.049 3.417 1.00 0.68 H new ATOM 0 HE2 PHE A 36 -11.634 -8.726 -0.610 1.00 0.63 H new ATOM 0 HZ PHE A 36 -12.280 -10.127 1.332 1.00 0.69 H new ATOM 607 N ALA A 37 -6.477 -7.999 -0.806 1.00 0.40 N ATOM 608 CA ALA A 37 -6.395 -8.767 -2.083 1.00 0.41 C ATOM 609 C ALA A 37 -5.184 -9.709 -2.046 1.00 0.43 C ATOM 610 O ALA A 37 -5.297 -10.886 -2.333 1.00 0.43 O ATOM 611 CB ALA A 37 -6.228 -7.708 -3.177 1.00 0.47 C ATOM 0 H ALA A 37 -6.398 -6.987 -0.907 1.00 0.40 H new ATOM 0 HA ALA A 37 -7.276 -9.386 -2.256 1.00 0.41 H new ATOM 0 HB1 ALA A 37 -6.160 -8.197 -4.149 1.00 0.47 H new ATOM 0 HB2 ALA A 37 -7.087 -7.037 -3.168 1.00 0.47 H new ATOM 0 HB3 ALA A 37 -5.318 -7.136 -2.994 1.00 0.47 H new ATOM 617 N LEU A 38 -4.030 -9.200 -1.675 1.00 0.47 N ATOM 618 CA LEU A 38 -2.815 -10.072 -1.602 1.00 0.52 C ATOM 619 C LEU A 38 -3.054 -11.208 -0.603 1.00 0.50 C ATOM 620 O LEU A 38 -2.812 -12.362 -0.901 1.00 0.51 O ATOM 621 CB LEU A 38 -1.681 -9.153 -1.129 1.00 0.59 C ATOM 622 CG LEU A 38 -1.035 -8.468 -2.335 1.00 0.68 C ATOM 623 CD1 LEU A 38 -0.242 -7.247 -1.868 1.00 0.73 C ATOM 624 CD2 LEU A 38 -0.090 -9.448 -3.030 1.00 0.82 C ATOM 0 H LEU A 38 -3.879 -8.224 -1.421 1.00 0.47 H new ATOM 0 HA LEU A 38 -2.575 -10.534 -2.560 1.00 0.52 H new ATOM 0 HB2 LEU A 38 -2.070 -8.404 -0.439 1.00 0.59 H new ATOM 0 HB3 LEU A 38 -0.935 -9.731 -0.584 1.00 0.59 H new ATOM 0 HG LEU A 38 -1.813 -8.152 -3.030 1.00 0.68 H new ATOM 0 HD11 LEU A 38 0.217 -6.761 -2.729 1.00 0.73 H new ATOM 0 HD12 LEU A 38 -0.912 -6.546 -1.370 1.00 0.73 H new ATOM 0 HD13 LEU A 38 0.535 -7.562 -1.172 1.00 0.73 H new ATOM 0 HD21 LEU A 38 0.371 -8.961 -3.890 1.00 0.82 H new ATOM 0 HD22 LEU A 38 0.686 -9.763 -2.332 1.00 0.82 H new ATOM 0 HD23 LEU A 38 -0.652 -10.320 -3.365 1.00 0.82 H new ATOM 636 N ILE A 39 -3.558 -10.898 0.565 1.00 0.48 N ATOM 637 CA ILE A 39 -3.844 -11.979 1.557 1.00 0.49 C ATOM 638 C ILE A 39 -4.870 -12.946 0.947 1.00 0.44 C ATOM 639 O ILE A 39 -4.738 -14.151 1.050 1.00 0.47 O ATOM 640 CB ILE A 39 -4.417 -11.263 2.790 1.00 0.50 C ATOM 641 CG1 ILE A 39 -3.294 -10.519 3.518 1.00 0.59 C ATOM 642 CG2 ILE A 39 -5.040 -12.287 3.746 1.00 0.54 C ATOM 643 CD1 ILE A 39 -3.898 -9.558 4.544 1.00 0.60 C ATOM 0 H ILE A 39 -3.782 -9.952 0.873 1.00 0.48 H new ATOM 0 HA ILE A 39 -2.962 -12.560 1.825 1.00 0.49 H new ATOM 0 HB ILE A 39 -5.181 -10.556 2.466 1.00 0.50 H new ATOM 0 HG12 ILE A 39 -2.635 -11.231 4.015 1.00 0.59 H new ATOM 0 HG13 ILE A 39 -2.685 -9.967 2.802 1.00 0.59 H new ATOM 0 HG21 ILE A 39 -5.444 -11.772 4.618 1.00 0.54 H new ATOM 0 HG22 ILE A 39 -5.842 -12.820 3.236 1.00 0.54 H new ATOM 0 HG23 ILE A 39 -4.278 -12.997 4.065 1.00 0.54 H new ATOM 0 HD11 ILE A 39 -3.098 -9.029 5.062 1.00 0.60 H new ATOM 0 HD12 ILE A 39 -4.539 -8.838 4.035 1.00 0.60 H new ATOM 0 HD13 ILE A 39 -4.488 -10.121 5.267 1.00 0.60 H new ATOM 655 N LEU A 40 -5.881 -12.418 0.297 1.00 0.39 N ATOM 656 CA LEU A 40 -6.913 -13.289 -0.339 1.00 0.37 C ATOM 657 C LEU A 40 -6.271 -14.219 -1.382 1.00 0.37 C ATOM 658 O LEU A 40 -6.511 -15.414 -1.377 1.00 0.39 O ATOM 659 CB LEU A 40 -7.892 -12.320 -1.011 1.00 0.35 C ATOM 660 CG LEU A 40 -9.189 -13.056 -1.357 1.00 0.54 C ATOM 661 CD1 LEU A 40 -10.366 -12.368 -0.667 1.00 0.97 C ATOM 662 CD2 LEU A 40 -9.403 -13.024 -2.870 1.00 0.95 C ATOM 0 H LEU A 40 -6.033 -11.416 0.181 1.00 0.39 H new ATOM 0 HA LEU A 40 -7.408 -13.932 0.388 1.00 0.37 H new ATOM 0 HB2 LEU A 40 -8.104 -11.482 -0.346 1.00 0.35 H new ATOM 0 HB3 LEU A 40 -7.446 -11.905 -1.915 1.00 0.35 H new ATOM 0 HG LEU A 40 -9.121 -14.090 -1.018 1.00 0.54 H new ATOM 0 HD11 LEU A 40 -11.289 -12.892 -0.914 1.00 0.97 H new ATOM 0 HD12 LEU A 40 -10.216 -12.386 0.412 1.00 0.97 H new ATOM 0 HD13 LEU A 40 -10.434 -11.335 -1.007 1.00 0.97 H new ATOM 0 HD21 LEU A 40 -10.326 -13.548 -3.118 1.00 0.95 H new ATOM 0 HD22 LEU A 40 -9.471 -11.989 -3.206 1.00 0.95 H new ATOM 0 HD23 LEU A 40 -8.564 -13.512 -3.366 1.00 0.95 H new ATOM 674 N ILE A 41 -5.452 -13.696 -2.272 1.00 0.38 N ATOM 675 CA ILE A 41 -4.815 -14.584 -3.291 1.00 0.41 C ATOM 676 C ILE A 41 -3.790 -15.509 -2.620 1.00 0.46 C ATOM 677 O ILE A 41 -3.728 -16.683 -2.920 1.00 0.48 O ATOM 678 CB ILE A 41 -4.161 -13.656 -4.331 1.00 0.45 C ATOM 679 CG1 ILE A 41 -3.089 -12.770 -3.685 1.00 0.50 C ATOM 680 CG2 ILE A 41 -5.231 -12.768 -4.971 1.00 0.45 C ATOM 681 CD1 ILE A 41 -2.335 -12.004 -4.775 1.00 0.59 C ATOM 0 H ILE A 41 -5.204 -12.709 -2.333 1.00 0.38 H new ATOM 0 HA ILE A 41 -5.543 -15.234 -3.776 1.00 0.41 H new ATOM 0 HB ILE A 41 -3.686 -14.277 -5.090 1.00 0.45 H new ATOM 0 HG12 ILE A 41 -3.551 -12.071 -2.988 1.00 0.50 H new ATOM 0 HG13 ILE A 41 -2.395 -13.382 -3.109 1.00 0.50 H new ATOM 0 HG21 ILE A 41 -4.767 -12.112 -5.707 1.00 0.45 H new ATOM 0 HG22 ILE A 41 -5.977 -13.393 -5.462 1.00 0.45 H new ATOM 0 HG23 ILE A 41 -5.713 -12.166 -4.201 1.00 0.45 H new ATOM 0 HD11 ILE A 41 -1.573 -11.374 -4.316 1.00 0.59 H new ATOM 0 HD12 ILE A 41 -1.860 -12.712 -5.455 1.00 0.59 H new ATOM 0 HD13 ILE A 41 -3.034 -11.380 -5.331 1.00 0.59 H new ATOM 693 N PHE A 42 -3.006 -15.006 -1.694 1.00 0.50 N ATOM 694 CA PHE A 42 -2.012 -15.883 -0.997 1.00 0.58 C ATOM 695 C PHE A 42 -2.744 -17.016 -0.259 1.00 0.57 C ATOM 696 O PHE A 42 -2.268 -18.135 -0.187 1.00 0.63 O ATOM 697 CB PHE A 42 -1.282 -14.970 -0.006 1.00 0.63 C ATOM 698 CG PHE A 42 0.045 -14.550 -0.594 1.00 0.71 C ATOM 699 CD1 PHE A 42 1.139 -15.422 -0.542 1.00 0.88 C ATOM 700 CD2 PHE A 42 0.181 -13.292 -1.191 1.00 0.74 C ATOM 701 CE1 PHE A 42 2.368 -15.036 -1.087 1.00 0.98 C ATOM 702 CE2 PHE A 42 1.411 -12.905 -1.737 1.00 0.84 C ATOM 703 CZ PHE A 42 2.504 -13.778 -1.686 1.00 0.93 C ATOM 0 H PHE A 42 -3.012 -14.032 -1.393 1.00 0.50 H new ATOM 0 HA PHE A 42 -1.315 -16.350 -1.692 1.00 0.58 H new ATOM 0 HB2 PHE A 42 -1.890 -14.092 0.212 1.00 0.63 H new ATOM 0 HB3 PHE A 42 -1.125 -15.492 0.938 1.00 0.63 H new ATOM 0 HD1 PHE A 42 1.034 -16.393 -0.081 1.00 0.88 H new ATOM 0 HD2 PHE A 42 -0.663 -12.619 -1.231 1.00 0.74 H new ATOM 0 HE1 PHE A 42 3.212 -15.708 -1.046 1.00 0.98 H new ATOM 0 HE2 PHE A 42 1.516 -11.934 -2.197 1.00 0.84 H new ATOM 0 HZ PHE A 42 3.452 -13.481 -2.109 1.00 0.93 H new ATOM 713 N LEU A 43 -3.914 -16.733 0.261 1.00 0.53 N ATOM 714 CA LEU A 43 -4.707 -17.775 0.970 1.00 0.56 C ATOM 715 C LEU A 43 -5.285 -18.730 -0.067 1.00 0.54 C ATOM 716 O LEU A 43 -5.133 -19.933 0.023 1.00 0.61 O ATOM 717 CB LEU A 43 -5.824 -17.019 1.698 1.00 0.54 C ATOM 718 CG LEU A 43 -5.345 -16.603 3.090 1.00 0.62 C ATOM 719 CD1 LEU A 43 -6.296 -15.553 3.662 1.00 0.61 C ATOM 720 CD2 LEU A 43 -5.333 -17.825 4.009 1.00 0.78 C ATOM 0 H LEU A 43 -4.354 -15.814 0.222 1.00 0.53 H new ATOM 0 HA LEU A 43 -4.113 -18.359 1.673 1.00 0.56 H new ATOM 0 HB2 LEU A 43 -6.113 -16.138 1.125 1.00 0.54 H new ATOM 0 HB3 LEU A 43 -6.709 -17.650 1.781 1.00 0.54 H new ATOM 0 HG LEU A 43 -4.340 -16.187 3.019 1.00 0.62 H new ATOM 0 HD11 LEU A 43 -5.956 -15.256 4.654 1.00 0.61 H new ATOM 0 HD12 LEU A 43 -6.312 -14.681 3.008 1.00 0.61 H new ATOM 0 HD13 LEU A 43 -7.300 -15.972 3.733 1.00 0.61 H new ATOM 0 HD21 LEU A 43 -4.992 -17.531 5.001 1.00 0.78 H new ATOM 0 HD22 LEU A 43 -6.339 -18.238 4.079 1.00 0.78 H new ATOM 0 HD23 LEU A 43 -4.659 -18.579 3.603 1.00 0.78 H new ATOM 732 N LEU A 44 -5.913 -18.190 -1.081 1.00 0.47 N ATOM 733 CA LEU A 44 -6.461 -19.054 -2.156 1.00 0.49 C ATOM 734 C LEU A 44 -5.307 -19.836 -2.794 1.00 0.52 C ATOM 735 O LEU A 44 -5.462 -20.973 -3.193 1.00 0.57 O ATOM 736 CB LEU A 44 -7.097 -18.091 -3.166 1.00 0.45 C ATOM 737 CG LEU A 44 -8.550 -17.820 -2.768 1.00 0.58 C ATOM 738 CD1 LEU A 44 -9.023 -16.517 -3.413 1.00 0.60 C ATOM 739 CD2 LEU A 44 -9.432 -18.973 -3.251 1.00 0.83 C ATOM 0 H LEU A 44 -6.067 -17.189 -1.206 1.00 0.47 H new ATOM 0 HA LEU A 44 -7.192 -19.777 -1.794 1.00 0.49 H new ATOM 0 HB2 LEU A 44 -6.537 -17.157 -3.196 1.00 0.45 H new ATOM 0 HB3 LEU A 44 -7.057 -18.519 -4.168 1.00 0.45 H new ATOM 0 HG LEU A 44 -8.619 -17.735 -1.684 1.00 0.58 H new ATOM 0 HD11 LEU A 44 -10.058 -16.325 -3.129 1.00 0.60 H new ATOM 0 HD12 LEU A 44 -8.395 -15.694 -3.073 1.00 0.60 H new ATOM 0 HD13 LEU A 44 -8.954 -16.602 -4.498 1.00 0.60 H new ATOM 0 HD21 LEU A 44 -10.467 -18.782 -2.969 1.00 0.83 H new ATOM 0 HD22 LEU A 44 -9.361 -19.056 -4.336 1.00 0.83 H new ATOM 0 HD23 LEU A 44 -9.097 -19.904 -2.793 1.00 0.83 H new ATOM 751 N LEU A 45 -4.139 -19.233 -2.870 1.00 0.53 N ATOM 752 CA LEU A 45 -2.971 -19.949 -3.468 1.00 0.59 C ATOM 753 C LEU A 45 -2.480 -21.043 -2.521 1.00 0.67 C ATOM 754 O LEU A 45 -2.309 -22.184 -2.915 1.00 0.72 O ATOM 755 CB LEU A 45 -1.892 -18.879 -3.669 1.00 0.63 C ATOM 756 CG LEU A 45 -2.087 -18.204 -5.028 1.00 0.63 C ATOM 757 CD1 LEU A 45 -1.312 -16.886 -5.057 1.00 0.67 C ATOM 758 CD2 LEU A 45 -1.565 -19.122 -6.134 1.00 0.75 C ATOM 0 H LEU A 45 -3.949 -18.285 -2.546 1.00 0.53 H new ATOM 0 HA LEU A 45 -3.229 -20.437 -4.408 1.00 0.59 H new ATOM 0 HB2 LEU A 45 -1.948 -18.138 -2.872 1.00 0.63 H new ATOM 0 HB3 LEU A 45 -0.902 -19.332 -3.615 1.00 0.63 H new ATOM 0 HG LEU A 45 -3.148 -18.009 -5.187 1.00 0.63 H new ATOM 0 HD11 LEU A 45 -1.450 -16.404 -6.025 1.00 0.67 H new ATOM 0 HD12 LEU A 45 -1.681 -16.230 -4.269 1.00 0.67 H new ATOM 0 HD13 LEU A 45 -0.252 -17.084 -4.898 1.00 0.67 H new ATOM 0 HD21 LEU A 45 -1.704 -18.641 -7.102 1.00 0.75 H new ATOM 0 HD22 LEU A 45 -0.504 -19.317 -5.975 1.00 0.75 H new ATOM 0 HD23 LEU A 45 -2.114 -20.064 -6.115 1.00 0.75 H new ATOM 770 N ILE A 46 -2.286 -20.719 -1.272 1.00 0.69 N ATOM 771 CA ILE A 46 -1.839 -21.759 -0.297 1.00 0.79 C ATOM 772 C ILE A 46 -2.943 -22.820 -0.168 1.00 0.79 C ATOM 773 O ILE A 46 -2.672 -24.003 -0.094 1.00 0.86 O ATOM 774 CB ILE A 46 -1.572 -21.017 1.028 1.00 0.82 C ATOM 775 CG1 ILE A 46 -0.560 -21.811 1.858 1.00 0.96 C ATOM 776 CG2 ILE A 46 -2.861 -20.851 1.840 1.00 0.80 C ATOM 777 CD1 ILE A 46 0.351 -20.844 2.616 1.00 1.25 C ATOM 0 H ILE A 46 -2.416 -19.785 -0.884 1.00 0.69 H new ATOM 0 HA ILE A 46 -0.934 -22.281 -0.608 1.00 0.79 H new ATOM 0 HB ILE A 46 -1.180 -20.028 0.792 1.00 0.82 H new ATOM 0 HG12 ILE A 46 -1.081 -22.462 2.560 1.00 0.96 H new ATOM 0 HG13 ILE A 46 0.034 -22.453 1.208 1.00 0.96 H new ATOM 0 HG21 ILE A 46 -2.641 -20.324 2.769 1.00 0.80 H new ATOM 0 HG22 ILE A 46 -3.585 -20.278 1.261 1.00 0.80 H new ATOM 0 HG23 ILE A 46 -3.276 -21.833 2.069 1.00 0.80 H new ATOM 0 HD11 ILE A 46 1.071 -21.410 3.207 1.00 1.25 H new ATOM 0 HD12 ILE A 46 0.882 -20.211 1.905 1.00 1.25 H new ATOM 0 HD13 ILE A 46 -0.250 -20.220 3.277 1.00 1.25 H new ATOM 789 N ALA A 47 -4.191 -22.398 -0.183 1.00 0.73 N ATOM 790 CA ALA A 47 -5.317 -23.371 -0.103 1.00 0.77 C ATOM 791 C ALA A 47 -5.269 -24.310 -1.317 1.00 0.77 C ATOM 792 O ALA A 47 -5.394 -25.512 -1.183 1.00 0.84 O ATOM 793 CB ALA A 47 -6.588 -22.517 -0.122 1.00 0.73 C ATOM 0 H ALA A 47 -4.471 -21.419 -0.247 1.00 0.73 H new ATOM 0 HA ALA A 47 -5.272 -23.995 0.790 1.00 0.77 H new ATOM 0 HB1 ALA A 47 -7.463 -23.165 -0.066 1.00 0.73 H new ATOM 0 HB2 ALA A 47 -6.583 -21.839 0.731 1.00 0.73 H new ATOM 0 HB3 ALA A 47 -6.624 -21.938 -1.045 1.00 0.73 H new ATOM 799 N ILE A 48 -5.066 -23.771 -2.500 1.00 0.72 N ATOM 800 CA ILE A 48 -4.987 -24.638 -3.717 1.00 0.74 C ATOM 801 C ILE A 48 -3.792 -25.595 -3.590 1.00 0.80 C ATOM 802 O ILE A 48 -3.899 -26.775 -3.868 1.00 0.86 O ATOM 803 CB ILE A 48 -4.798 -23.670 -4.896 1.00 0.69 C ATOM 804 CG1 ILE A 48 -6.138 -23.003 -5.228 1.00 0.67 C ATOM 805 CG2 ILE A 48 -4.301 -24.434 -6.129 1.00 0.75 C ATOM 806 CD1 ILE A 48 -5.893 -21.771 -6.102 1.00 0.66 C ATOM 0 H ILE A 48 -4.952 -22.772 -2.672 1.00 0.72 H new ATOM 0 HA ILE A 48 -5.877 -25.253 -3.852 1.00 0.74 H new ATOM 0 HB ILE A 48 -4.064 -22.914 -4.619 1.00 0.69 H new ATOM 0 HG12 ILE A 48 -6.788 -23.707 -5.748 1.00 0.67 H new ATOM 0 HG13 ILE A 48 -6.650 -22.715 -4.310 1.00 0.67 H new ATOM 0 HG21 ILE A 48 -4.170 -23.740 -6.959 1.00 0.75 H new ATOM 0 HG22 ILE A 48 -3.348 -24.911 -5.901 1.00 0.75 H new ATOM 0 HG23 ILE A 48 -5.031 -25.195 -6.404 1.00 0.75 H new ATOM 0 HD11 ILE A 48 -6.846 -21.297 -6.338 1.00 0.66 H new ATOM 0 HD12 ILE A 48 -5.259 -21.065 -5.566 1.00 0.66 H new ATOM 0 HD13 ILE A 48 -5.399 -22.073 -7.026 1.00 0.66 H new ATOM 818 N ILE A 49 -2.659 -25.090 -3.158 1.00 0.82 N ATOM 819 CA ILE A 49 -1.449 -25.963 -2.997 1.00 0.91 C ATOM 820 C ILE A 49 -1.736 -27.106 -2.017 1.00 0.98 C ATOM 821 O ILE A 49 -1.259 -28.209 -2.190 1.00 1.05 O ATOM 822 CB ILE A 49 -0.358 -25.039 -2.447 1.00 0.94 C ATOM 823 CG1 ILE A 49 0.080 -24.044 -3.532 1.00 0.90 C ATOM 824 CG2 ILE A 49 0.854 -25.864 -2.001 1.00 1.06 C ATOM 825 CD1 ILE A 49 0.660 -24.797 -4.734 1.00 0.95 C ATOM 0 H ILE A 49 -2.519 -24.111 -2.910 1.00 0.82 H new ATOM 0 HA ILE A 49 -1.152 -26.427 -3.938 1.00 0.91 H new ATOM 0 HB ILE A 49 -0.759 -24.494 -1.593 1.00 0.94 H new ATOM 0 HG12 ILE A 49 -0.771 -23.440 -3.847 1.00 0.90 H new ATOM 0 HG13 ILE A 49 0.825 -23.359 -3.128 1.00 0.90 H new ATOM 0 HG21 ILE A 49 1.624 -25.198 -1.612 1.00 1.06 H new ATOM 0 HG22 ILE A 49 0.551 -26.563 -1.222 1.00 1.06 H new ATOM 0 HG23 ILE A 49 1.250 -26.418 -2.852 1.00 1.06 H new ATOM 0 HD11 ILE A 49 0.967 -24.082 -5.497 1.00 0.95 H new ATOM 0 HD12 ILE A 49 1.523 -25.381 -4.415 1.00 0.95 H new ATOM 0 HD13 ILE A 49 -0.098 -25.464 -5.146 1.00 0.95 H new