USER MOD reduce.3.24.130724 H: found=0, std=0, add=328, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 331 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 36 LYS NZ :NH3+ 137:sc= -1.73 (180deg=-4.43!) USER MOD Single : A 6 THR OG1 : rot 42:sc= 0.269 USER MOD Single : A 7 THR OG1 : rot -82:sc= 0.569 USER MOD Single : A 8 TYR OH : rot -109:sc= 0.218 USER MOD Single : A 9 LYS NZ :NH3+ -169:sc= -0.0669 (180deg=-0.255) USER MOD Single : A 13 ASN : amide:sc= -1.32 K(o=-1.3,f=-0.46) USER MOD Single : A 21 THR OG1 : rot -140:sc= -0.431 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 119:sc= 2.08 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 GLN : amide:sc= -0.698 K(o=-0.7,f=0) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 ASN : amide:sc= -0.952 K(o=-0.95,f=0) USER MOD Single : A 42 ASN : amide:sc= -0.416 K(o=-0.42,f=-2.3!) USER MOD Single : A 49 THR OG1 : rot 83:sc= 0.359 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 56 THR OG1 : rot 26:sc= 0.31 USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 76 N THR A 6 3.927 11.860 -3.494 1.00 0.62 N ATOM 77 CA THR A 6 2.727 12.692 -3.802 1.00 0.66 C ATOM 78 C THR A 6 2.933 14.046 -3.125 1.00 0.66 C ATOM 79 O THR A 6 3.672 14.151 -2.164 1.00 0.76 O ATOM 80 CB THR A 6 1.473 11.987 -3.242 1.00 0.66 C ATOM 81 OG1 THR A 6 1.451 10.710 -3.870 1.00 0.72 O ATOM 82 CG2 THR A 6 0.169 12.657 -3.729 1.00 0.79 C ATOM 0 HA THR A 6 2.593 12.828 -4.875 1.00 0.66 H new ATOM 0 HB THR A 6 1.519 11.994 -2.153 1.00 0.66 H new ATOM 0 HG1 THR A 6 2.358 10.341 -3.892 1.00 0.72 H new ATOM 0 HG21 THR A 6 -0.689 12.130 -3.312 1.00 0.79 H new ATOM 0 HG22 THR A 6 0.150 13.697 -3.402 1.00 0.79 H new ATOM 0 HG23 THR A 6 0.124 12.618 -4.817 1.00 0.79 H new ATOM 90 N THR A 7 2.257 15.036 -3.643 1.00 0.61 N ATOM 91 CA THR A 7 2.372 16.410 -3.075 1.00 0.61 C ATOM 92 C THR A 7 1.049 16.777 -2.402 1.00 0.50 C ATOM 93 O THR A 7 -0.008 16.562 -2.963 1.00 0.61 O ATOM 94 CB THR A 7 2.673 17.400 -4.223 1.00 0.78 C ATOM 95 OG1 THR A 7 3.853 16.912 -4.853 1.00 0.99 O ATOM 96 CG2 THR A 7 3.028 18.802 -3.687 1.00 0.85 C ATOM 0 H THR A 7 1.626 14.951 -4.440 1.00 0.61 H new ATOM 0 HA THR A 7 3.176 16.454 -2.340 1.00 0.61 H new ATOM 0 HB THR A 7 1.803 17.475 -4.875 1.00 0.78 H new ATOM 0 HG1 THR A 7 4.639 17.200 -4.343 1.00 0.99 H new ATOM 0 HG21 THR A 7 3.233 19.470 -4.523 1.00 0.85 H new ATOM 0 HG22 THR A 7 2.192 19.192 -3.107 1.00 0.85 H new ATOM 0 HG23 THR A 7 3.911 18.736 -3.051 1.00 0.85 H new ATOM 104 N TYR A 8 1.160 17.321 -1.217 1.00 0.37 N ATOM 105 CA TYR A 8 -0.053 17.735 -0.446 1.00 0.33 C ATOM 106 C TYR A 8 0.110 19.209 -0.125 1.00 0.28 C ATOM 107 O TYR A 8 1.189 19.754 -0.272 1.00 0.44 O ATOM 108 CB TYR A 8 -0.154 16.948 0.837 1.00 0.32 C ATOM 109 CG TYR A 8 -1.618 16.847 1.296 1.00 0.36 C ATOM 110 CD1 TYR A 8 -2.512 16.125 0.528 1.00 0.60 C ATOM 111 CD2 TYR A 8 -2.065 17.444 2.456 1.00 0.32 C ATOM 112 CE1 TYR A 8 -3.828 16.001 0.911 1.00 0.66 C ATOM 113 CE2 TYR A 8 -3.385 17.318 2.840 1.00 0.40 C ATOM 114 CZ TYR A 8 -4.274 16.597 2.069 1.00 0.53 C ATOM 115 OH TYR A 8 -5.598 16.456 2.436 1.00 0.66 O ATOM 0 H TYR A 8 2.047 17.498 -0.746 1.00 0.37 H new ATOM 0 HA TYR A 8 -0.957 17.551 -1.026 1.00 0.33 H new ATOM 0 HB2 TYR A 8 0.257 15.949 0.690 1.00 0.32 H new ATOM 0 HB3 TYR A 8 0.444 17.428 1.612 1.00 0.32 H new ATOM 0 HD1 TYR A 8 -2.174 15.653 -0.383 1.00 0.60 H new ATOM 0 HD2 TYR A 8 -1.379 18.013 3.067 1.00 0.32 H new ATOM 0 HE1 TYR A 8 -4.514 15.433 0.300 1.00 0.66 H new ATOM 0 HE2 TYR A 8 -3.725 17.788 3.751 1.00 0.40 H new ATOM 0 HH TYR A 8 -6.063 17.311 2.318 1.00 0.66 H new ATOM 125 N LYS A 9 -0.963 19.797 0.325 1.00 0.31 N ATOM 126 CA LYS A 9 -0.925 21.256 0.665 1.00 0.28 C ATOM 127 C LYS A 9 -1.341 21.539 2.109 1.00 0.27 C ATOM 128 O LYS A 9 -2.147 20.827 2.671 1.00 0.42 O ATOM 129 CB LYS A 9 -1.853 21.943 -0.357 1.00 0.40 C ATOM 130 CG LYS A 9 -1.908 23.469 -0.177 1.00 0.46 C ATOM 131 CD LYS A 9 -2.758 24.049 -1.334 1.00 0.60 C ATOM 132 CE LYS A 9 -2.913 25.564 -1.164 1.00 0.74 C ATOM 133 NZ LYS A 9 -3.747 25.870 0.033 1.00 0.90 N ATOM 0 H LYS A 9 -1.862 19.338 0.473 1.00 0.31 H new ATOM 0 HA LYS A 9 0.092 21.644 0.603 1.00 0.28 H new ATOM 0 HB2 LYS A 9 -1.510 21.712 -1.366 1.00 0.40 H new ATOM 0 HB3 LYS A 9 -2.859 21.534 -0.261 1.00 0.40 H new ATOM 0 HG2 LYS A 9 -2.348 23.725 0.787 1.00 0.46 H new ATOM 0 HG3 LYS A 9 -0.904 23.892 -0.191 1.00 0.46 H new ATOM 0 HD2 LYS A 9 -2.283 23.829 -2.290 1.00 0.60 H new ATOM 0 HD3 LYS A 9 -3.739 23.574 -1.348 1.00 0.60 H new ATOM 0 HE2 LYS A 9 -1.932 26.027 -1.059 1.00 0.74 H new ATOM 0 HE3 LYS A 9 -3.374 25.991 -2.055 1.00 0.74 H new ATOM 0 HZ1 LYS A 9 -3.999 26.879 0.032 1.00 0.90 H new ATOM 0 HZ2 LYS A 9 -4.614 25.297 0.008 1.00 0.90 H new ATOM 0 HZ3 LYS A 9 -3.211 25.648 0.896 1.00 0.90 H new ATOM 147 N LEU A 10 -0.754 22.576 2.653 1.00 0.25 N ATOM 148 CA LEU A 10 -1.026 23.022 4.057 1.00 0.30 C ATOM 149 C LEU A 10 -1.246 24.538 4.165 1.00 0.34 C ATOM 150 O LEU A 10 -0.523 25.300 3.557 1.00 0.42 O ATOM 151 CB LEU A 10 0.180 22.629 4.921 1.00 0.36 C ATOM 152 CG LEU A 10 0.234 23.348 6.306 1.00 0.43 C ATOM 153 CD1 LEU A 10 -0.861 22.834 7.234 1.00 0.51 C ATOM 154 CD2 LEU A 10 1.615 23.175 6.947 1.00 0.44 C ATOM 0 H LEU A 10 -0.071 23.154 2.163 1.00 0.25 H new ATOM 0 HA LEU A 10 -1.943 22.540 4.395 1.00 0.30 H new ATOM 0 HB2 LEU A 10 0.161 21.551 5.084 1.00 0.36 H new ATOM 0 HB3 LEU A 10 1.095 22.852 4.372 1.00 0.36 H new ATOM 0 HG LEU A 10 0.061 24.412 6.142 1.00 0.43 H new ATOM 0 HD11 LEU A 10 -0.800 23.352 8.191 1.00 0.51 H new ATOM 0 HD12 LEU A 10 -1.836 23.019 6.783 1.00 0.51 H new ATOM 0 HD13 LEU A 10 -0.731 21.763 7.392 1.00 0.51 H new ATOM 0 HD21 LEU A 10 1.635 23.682 7.911 1.00 0.44 H new ATOM 0 HD22 LEU A 10 1.819 22.114 7.091 1.00 0.44 H new ATOM 0 HD23 LEU A 10 2.375 23.605 6.295 1.00 0.44 H new ATOM 166 N VAL A 11 -2.226 24.914 4.945 1.00 0.35 N ATOM 167 CA VAL A 11 -2.541 26.360 5.157 1.00 0.39 C ATOM 168 C VAL A 11 -2.388 26.577 6.667 1.00 0.41 C ATOM 169 O VAL A 11 -2.704 25.724 7.472 1.00 0.42 O ATOM 170 CB VAL A 11 -3.980 26.674 4.766 1.00 0.41 C ATOM 171 CG1 VAL A 11 -4.234 28.203 4.870 1.00 0.53 C ATOM 172 CG2 VAL A 11 -4.213 26.244 3.308 1.00 0.56 C ATOM 0 H VAL A 11 -2.832 24.270 5.453 1.00 0.35 H new ATOM 0 HA VAL A 11 -1.891 26.995 4.556 1.00 0.39 H new ATOM 0 HB VAL A 11 -4.654 26.140 5.435 1.00 0.41 H new ATOM 0 HG11 VAL A 11 -5.264 28.421 4.589 1.00 0.53 H new ATOM 0 HG12 VAL A 11 -4.060 28.532 5.895 1.00 0.53 H new ATOM 0 HG13 VAL A 11 -3.556 28.731 4.199 1.00 0.53 H new ATOM 0 HG21 VAL A 11 -5.241 26.466 3.023 1.00 0.56 H new ATOM 0 HG22 VAL A 11 -3.530 26.787 2.655 1.00 0.56 H new ATOM 0 HG23 VAL A 11 -4.033 25.173 3.211 1.00 0.56 H new ATOM 182 N ILE A 12 -1.910 27.739 6.987 1.00 0.44 N ATOM 183 CA ILE A 12 -1.682 28.140 8.415 1.00 0.48 C ATOM 184 C ILE A 12 -2.649 29.283 8.742 1.00 0.57 C ATOM 185 O ILE A 12 -2.916 30.113 7.900 1.00 0.69 O ATOM 186 CB ILE A 12 -0.216 28.682 8.627 1.00 0.52 C ATOM 187 CG1 ILE A 12 0.914 27.609 8.649 1.00 0.48 C ATOM 188 CG2 ILE A 12 -0.093 29.460 9.974 1.00 0.62 C ATOM 189 CD1 ILE A 12 0.811 26.586 7.524 1.00 0.42 C ATOM 0 H ILE A 12 -1.658 28.455 6.306 1.00 0.44 H new ATOM 0 HA ILE A 12 -1.837 27.270 9.054 1.00 0.48 H new ATOM 0 HB ILE A 12 -0.068 29.312 7.750 1.00 0.52 H new ATOM 0 HG12 ILE A 12 1.880 28.110 8.585 1.00 0.48 H new ATOM 0 HG13 ILE A 12 0.889 27.087 9.606 1.00 0.48 H new ATOM 0 HG21 ILE A 12 0.928 29.822 10.093 1.00 0.62 H new ATOM 0 HG22 ILE A 12 -0.780 30.306 9.969 1.00 0.62 H new ATOM 0 HG23 ILE A 12 -0.342 28.796 10.802 1.00 0.62 H new ATOM 0 HD11 ILE A 12 1.631 25.872 7.605 1.00 0.42 H new ATOM 0 HD12 ILE A 12 -0.139 26.057 7.599 1.00 0.42 H new ATOM 0 HD13 ILE A 12 0.867 27.096 6.562 1.00 0.42 H new ATOM 201 N ASN A 13 -3.126 29.272 9.955 1.00 0.58 N ATOM 202 CA ASN A 13 -4.067 30.312 10.458 1.00 0.67 C ATOM 203 C ASN A 13 -3.461 30.703 11.814 1.00 0.74 C ATOM 204 O ASN A 13 -3.507 29.926 12.748 1.00 1.00 O ATOM 205 CB ASN A 13 -5.473 29.692 10.609 1.00 0.73 C ATOM 206 CG ASN A 13 -6.507 30.743 11.064 1.00 0.91 C ATOM 207 OD1 ASN A 13 -7.652 30.419 11.312 1.00 1.06 O ATOM 208 ND2 ASN A 13 -6.174 32.000 11.194 1.00 0.99 N ATOM 0 H ASN A 13 -2.893 28.557 10.644 1.00 0.58 H new ATOM 0 HA ASN A 13 -4.185 31.174 9.802 1.00 0.67 H new ATOM 0 HB2 ASN A 13 -5.786 29.260 9.658 1.00 0.73 H new ATOM 0 HB3 ASN A 13 -5.437 28.878 11.333 1.00 0.73 H new ATOM 0 HD21 ASN A 13 -6.868 32.683 11.497 1.00 0.99 H new ATOM 0 HD22 ASN A 13 -5.220 32.298 10.992 1.00 0.99 H new ATOM 299 N GLY A 19 -1.060 31.715 6.077 1.00 0.42 N ATOM 300 CA GLY A 19 0.183 31.406 5.302 1.00 0.44 C ATOM 301 C GLY A 19 -0.095 30.144 4.481 1.00 0.42 C ATOM 302 O GLY A 19 -0.991 29.402 4.825 1.00 0.59 O ATOM 0 HA2 GLY A 19 0.446 32.239 4.650 1.00 0.44 H new ATOM 0 HA3 GLY A 19 1.026 31.249 5.975 1.00 0.44 H new ATOM 306 N GLU A 20 0.663 29.934 3.434 1.00 0.39 N ATOM 307 CA GLU A 20 0.457 28.724 2.578 1.00 0.38 C ATOM 308 C GLU A 20 1.799 28.021 2.314 1.00 0.37 C ATOM 309 O GLU A 20 2.757 28.644 1.896 1.00 0.50 O ATOM 310 CB GLU A 20 -0.192 29.182 1.261 1.00 0.52 C ATOM 311 CG GLU A 20 -0.434 27.974 0.329 1.00 0.74 C ATOM 312 CD GLU A 20 -1.128 28.447 -0.962 1.00 1.02 C ATOM 313 OE1 GLU A 20 -2.283 28.828 -0.846 1.00 1.16 O ATOM 314 OE2 GLU A 20 -0.462 28.401 -1.986 1.00 1.33 O ATOM 0 H GLU A 20 1.418 30.550 3.134 1.00 0.39 H new ATOM 0 HA GLU A 20 -0.192 28.008 3.081 1.00 0.38 H new ATOM 0 HB2 GLU A 20 -1.137 29.683 1.469 1.00 0.52 H new ATOM 0 HB3 GLU A 20 0.451 29.909 0.765 1.00 0.52 H new ATOM 0 HG2 GLU A 20 0.514 27.492 0.089 1.00 0.74 H new ATOM 0 HG3 GLU A 20 -1.051 27.230 0.834 1.00 0.74 H new ATOM 321 N THR A 21 1.811 26.742 2.574 1.00 0.35 N ATOM 322 CA THR A 21 3.024 25.885 2.382 1.00 0.42 C ATOM 323 C THR A 21 2.579 24.517 1.842 1.00 0.36 C ATOM 324 O THR A 21 1.404 24.215 1.835 1.00 0.40 O ATOM 325 CB THR A 21 3.749 25.701 3.739 1.00 0.58 C ATOM 326 OG1 THR A 21 2.749 25.218 4.628 1.00 0.64 O ATOM 327 CG2 THR A 21 4.182 27.043 4.364 1.00 0.66 C ATOM 0 H THR A 21 0.999 26.234 2.925 1.00 0.35 H new ATOM 0 HA THR A 21 3.707 26.357 1.676 1.00 0.42 H new ATOM 0 HB THR A 21 4.621 25.065 3.588 1.00 0.58 H new ATOM 0 HG1 THR A 21 2.859 25.641 5.505 1.00 0.64 H new ATOM 0 HG21 THR A 21 4.685 26.857 5.313 1.00 0.66 H new ATOM 0 HG22 THR A 21 4.864 27.557 3.686 1.00 0.66 H new ATOM 0 HG23 THR A 21 3.303 27.665 4.535 1.00 0.66 H new ATOM 335 N THR A 22 3.520 23.725 1.399 1.00 0.41 N ATOM 336 CA THR A 22 3.189 22.362 0.859 1.00 0.39 C ATOM 337 C THR A 22 4.271 21.358 1.302 1.00 0.43 C ATOM 338 O THR A 22 5.308 21.743 1.807 1.00 0.62 O ATOM 339 CB THR A 22 3.144 22.382 -0.693 1.00 0.45 C ATOM 340 OG1 THR A 22 4.449 22.787 -1.088 1.00 0.58 O ATOM 341 CG2 THR A 22 2.206 23.479 -1.238 1.00 0.61 C ATOM 0 H THR A 22 4.512 23.961 1.386 1.00 0.41 H new ATOM 0 HA THR A 22 2.213 22.069 1.245 1.00 0.39 H new ATOM 0 HB THR A 22 2.809 21.411 -1.057 1.00 0.45 H new ATOM 0 HG1 THR A 22 4.499 22.822 -2.066 1.00 0.58 H new ATOM 0 HG21 THR A 22 2.209 23.452 -2.328 1.00 0.61 H new ATOM 0 HG22 THR A 22 1.193 23.306 -0.874 1.00 0.61 H new ATOM 0 HG23 THR A 22 2.552 24.455 -0.898 1.00 0.61 H new ATOM 349 N THR A 23 3.983 20.099 1.095 1.00 0.37 N ATOM 350 CA THR A 23 4.944 19.002 1.468 1.00 0.46 C ATOM 351 C THR A 23 4.932 17.884 0.433 1.00 0.43 C ATOM 352 O THR A 23 3.973 17.719 -0.295 1.00 0.45 O ATOM 353 CB THR A 23 4.564 18.435 2.860 1.00 0.53 C ATOM 354 OG1 THR A 23 5.132 19.361 3.772 1.00 0.70 O ATOM 355 CG2 THR A 23 5.230 17.091 3.222 1.00 0.54 C ATOM 0 H THR A 23 3.111 19.774 0.677 1.00 0.37 H new ATOM 0 HA THR A 23 5.950 19.420 1.501 1.00 0.46 H new ATOM 0 HB THR A 23 3.484 18.287 2.880 1.00 0.53 H new ATOM 0 HG1 THR A 23 4.421 19.771 4.307 1.00 0.70 H new ATOM 0 HG21 THR A 23 4.902 16.778 4.213 1.00 0.54 H new ATOM 0 HG22 THR A 23 4.946 16.335 2.490 1.00 0.54 H new ATOM 0 HG23 THR A 23 6.314 17.209 3.219 1.00 0.54 H new ATOM 363 N GLU A 24 6.015 17.151 0.429 1.00 0.49 N ATOM 364 CA GLU A 24 6.191 16.004 -0.507 1.00 0.56 C ATOM 365 C GLU A 24 6.245 14.810 0.466 1.00 0.56 C ATOM 366 O GLU A 24 7.174 14.679 1.240 1.00 0.75 O ATOM 367 CB GLU A 24 7.529 16.165 -1.286 1.00 0.75 C ATOM 368 CG GLU A 24 7.841 17.664 -1.626 1.00 1.10 C ATOM 369 CD GLU A 24 6.642 18.407 -2.254 1.00 1.36 C ATOM 370 OE1 GLU A 24 6.132 17.895 -3.234 1.00 1.43 O ATOM 371 OE2 GLU A 24 6.295 19.455 -1.724 1.00 1.60 O ATOM 0 H GLU A 24 6.806 17.306 1.054 1.00 0.49 H new ATOM 0 HA GLU A 24 5.415 15.906 -1.266 1.00 0.56 H new ATOM 0 HB2 GLU A 24 8.345 15.752 -0.693 1.00 0.75 H new ATOM 0 HB3 GLU A 24 7.482 15.587 -2.209 1.00 0.75 H new ATOM 0 HG2 GLU A 24 8.144 18.181 -0.716 1.00 1.10 H new ATOM 0 HG3 GLU A 24 8.686 17.706 -2.313 1.00 1.10 H new ATOM 378 N ALA A 25 5.237 13.981 0.398 1.00 0.54 N ATOM 379 CA ALA A 25 5.143 12.777 1.291 1.00 0.57 C ATOM 380 C ALA A 25 4.814 11.501 0.516 1.00 0.57 C ATOM 381 O ALA A 25 4.660 11.524 -0.688 1.00 0.70 O ATOM 382 CB ALA A 25 4.057 13.056 2.337 1.00 0.61 C ATOM 0 H ALA A 25 4.457 14.086 -0.251 1.00 0.54 H new ATOM 0 HA ALA A 25 6.111 12.610 1.763 1.00 0.57 H new ATOM 0 HB1 ALA A 25 3.964 12.198 3.003 1.00 0.61 H new ATOM 0 HB2 ALA A 25 4.329 13.938 2.917 1.00 0.61 H new ATOM 0 HB3 ALA A 25 3.105 13.231 1.835 1.00 0.61 H new ATOM 388 N VAL A 26 4.714 10.427 1.256 1.00 0.54 N ATOM 389 CA VAL A 26 4.391 9.093 0.666 1.00 0.55 C ATOM 390 C VAL A 26 2.950 8.803 1.088 1.00 0.49 C ATOM 391 O VAL A 26 2.085 8.608 0.257 1.00 0.60 O ATOM 392 CB VAL A 26 5.377 8.045 1.241 1.00 0.56 C ATOM 393 CG1 VAL A 26 5.010 6.626 0.750 1.00 0.63 C ATOM 394 CG2 VAL A 26 6.809 8.385 0.774 1.00 0.67 C ATOM 0 H VAL A 26 4.846 10.419 2.267 1.00 0.54 H new ATOM 0 HA VAL A 26 4.485 9.065 -0.420 1.00 0.55 H new ATOM 0 HB VAL A 26 5.318 8.069 2.329 1.00 0.56 H new ATOM 0 HG11 VAL A 26 5.714 5.904 1.164 1.00 0.63 H new ATOM 0 HG12 VAL A 26 4.000 6.378 1.077 1.00 0.63 H new ATOM 0 HG13 VAL A 26 5.057 6.594 -0.339 1.00 0.63 H new ATOM 0 HG21 VAL A 26 7.507 7.650 1.176 1.00 0.67 H new ATOM 0 HG22 VAL A 26 6.850 8.367 -0.315 1.00 0.67 H new ATOM 0 HG23 VAL A 26 7.082 9.378 1.131 1.00 0.67 H new ATOM 404 N ASP A 27 2.756 8.788 2.380 1.00 0.40 N ATOM 405 CA ASP A 27 1.413 8.524 2.980 1.00 0.36 C ATOM 406 C ASP A 27 1.007 9.662 3.933 1.00 0.33 C ATOM 407 O ASP A 27 1.788 10.542 4.244 1.00 0.46 O ATOM 408 CB ASP A 27 1.476 7.186 3.737 1.00 0.42 C ATOM 409 CG ASP A 27 2.710 7.202 4.655 1.00 0.42 C ATOM 410 OD1 ASP A 27 2.590 7.800 5.709 1.00 0.43 O ATOM 411 OD2 ASP A 27 3.706 6.629 4.242 1.00 0.86 O ATOM 0 H ASP A 27 3.494 8.953 3.065 1.00 0.40 H new ATOM 0 HA ASP A 27 0.662 8.472 2.191 1.00 0.36 H new ATOM 0 HB2 ASP A 27 0.569 7.040 4.324 1.00 0.42 H new ATOM 0 HB3 ASP A 27 1.538 6.356 3.034 1.00 0.42 H new ATOM 416 N ALA A 28 -0.226 9.592 4.371 1.00 0.34 N ATOM 417 CA ALA A 28 -0.800 10.608 5.305 1.00 0.35 C ATOM 418 C ALA A 28 0.136 10.927 6.476 1.00 0.35 C ATOM 419 O ALA A 28 0.478 12.070 6.706 1.00 0.52 O ATOM 420 CB ALA A 28 -2.140 10.075 5.836 1.00 0.53 C ATOM 0 H ALA A 28 -0.876 8.850 4.111 1.00 0.34 H new ATOM 0 HA ALA A 28 -0.940 11.538 4.754 1.00 0.35 H new ATOM 0 HB1 ALA A 28 -2.576 10.803 6.520 1.00 0.53 H new ATOM 0 HB2 ALA A 28 -2.821 9.908 5.002 1.00 0.53 H new ATOM 0 HB3 ALA A 28 -1.975 9.135 6.363 1.00 0.53 H new ATOM 426 N ALA A 29 0.528 9.897 7.185 1.00 0.36 N ATOM 427 CA ALA A 29 1.442 10.089 8.357 1.00 0.39 C ATOM 428 C ALA A 29 2.689 10.881 7.963 1.00 0.36 C ATOM 429 O ALA A 29 2.975 11.897 8.561 1.00 0.46 O ATOM 430 CB ALA A 29 1.853 8.709 8.916 1.00 0.48 C ATOM 0 H ALA A 29 0.255 8.931 7.004 1.00 0.36 H new ATOM 0 HA ALA A 29 0.910 10.656 9.121 1.00 0.39 H new ATOM 0 HB1 ALA A 29 2.518 8.845 9.769 1.00 0.48 H new ATOM 0 HB2 ALA A 29 0.963 8.165 9.233 1.00 0.48 H new ATOM 0 HB3 ALA A 29 2.368 8.141 8.141 1.00 0.48 H new ATOM 436 N THR A 30 3.397 10.401 6.974 1.00 0.39 N ATOM 437 CA THR A 30 4.638 11.096 6.494 1.00 0.43 C ATOM 438 C THR A 30 4.370 12.596 6.342 1.00 0.41 C ATOM 439 O THR A 30 5.088 13.419 6.877 1.00 0.46 O ATOM 440 CB THR A 30 5.067 10.501 5.129 1.00 0.53 C ATOM 441 OG1 THR A 30 5.238 9.108 5.349 1.00 0.69 O ATOM 442 CG2 THR A 30 6.473 10.990 4.722 1.00 0.59 C ATOM 0 H THR A 30 3.168 9.545 6.469 1.00 0.39 H new ATOM 0 HA THR A 30 5.436 10.950 7.221 1.00 0.43 H new ATOM 0 HB THR A 30 4.329 10.774 4.374 1.00 0.53 H new ATOM 0 HG1 THR A 30 5.510 8.676 4.513 1.00 0.69 H new ATOM 0 HG21 THR A 30 6.745 10.555 3.760 1.00 0.59 H new ATOM 0 HG22 THR A 30 6.471 12.077 4.641 1.00 0.59 H new ATOM 0 HG23 THR A 30 7.197 10.684 5.477 1.00 0.59 H new ATOM 450 N ALA A 31 3.329 12.896 5.604 1.00 0.39 N ATOM 451 CA ALA A 31 2.947 14.325 5.376 1.00 0.38 C ATOM 452 C ALA A 31 2.834 15.047 6.708 1.00 0.38 C ATOM 453 O ALA A 31 3.525 16.022 6.926 1.00 0.40 O ATOM 454 CB ALA A 31 1.587 14.404 4.653 1.00 0.42 C ATOM 0 H ALA A 31 2.726 12.211 5.149 1.00 0.39 H new ATOM 0 HA ALA A 31 3.715 14.795 4.762 1.00 0.38 H new ATOM 0 HB1 ALA A 31 1.320 15.449 4.493 1.00 0.42 H new ATOM 0 HB2 ALA A 31 1.656 13.896 3.691 1.00 0.42 H new ATOM 0 HB3 ALA A 31 0.822 13.924 5.263 1.00 0.42 H new ATOM 460 N GLU A 32 1.968 14.533 7.547 1.00 0.37 N ATOM 461 CA GLU A 32 1.757 15.144 8.889 1.00 0.35 C ATOM 462 C GLU A 32 3.105 15.396 9.573 1.00 0.31 C ATOM 463 O GLU A 32 3.350 16.472 10.065 1.00 0.38 O ATOM 464 CB GLU A 32 0.902 14.200 9.757 1.00 0.35 C ATOM 465 CG GLU A 32 0.570 14.916 11.090 1.00 0.40 C ATOM 466 CD GLU A 32 -0.238 13.983 12.009 1.00 0.39 C ATOM 467 OE1 GLU A 32 -1.369 13.701 11.642 1.00 0.50 O ATOM 468 OE2 GLU A 32 0.325 13.605 13.025 1.00 0.49 O ATOM 0 H GLU A 32 1.396 13.711 7.355 1.00 0.37 H new ATOM 0 HA GLU A 32 1.240 16.096 8.769 1.00 0.35 H new ATOM 0 HB2 GLU A 32 -0.016 13.932 9.233 1.00 0.35 H new ATOM 0 HB3 GLU A 32 1.441 13.272 9.950 1.00 0.35 H new ATOM 0 HG2 GLU A 32 1.491 15.219 11.587 1.00 0.40 H new ATOM 0 HG3 GLU A 32 0.001 15.824 10.891 1.00 0.40 H new ATOM 475 N LYS A 33 3.948 14.395 9.577 1.00 0.33 N ATOM 476 CA LYS A 33 5.291 14.516 10.219 1.00 0.34 C ATOM 477 C LYS A 33 6.121 15.690 9.687 1.00 0.34 C ATOM 478 O LYS A 33 6.523 16.538 10.458 1.00 0.41 O ATOM 479 CB LYS A 33 6.051 13.182 9.997 1.00 0.40 C ATOM 480 CG LYS A 33 7.328 13.088 10.879 1.00 0.64 C ATOM 481 CD LYS A 33 7.011 13.028 12.402 1.00 1.02 C ATOM 482 CE LYS A 33 6.166 11.777 12.739 1.00 1.14 C ATOM 483 NZ LYS A 33 5.853 11.729 14.198 1.00 1.73 N ATOM 0 H LYS A 33 3.759 13.485 9.156 1.00 0.33 H new ATOM 0 HA LYS A 33 5.139 14.718 11.279 1.00 0.34 H new ATOM 0 HB2 LYS A 33 5.390 12.346 10.225 1.00 0.40 H new ATOM 0 HB3 LYS A 33 6.328 13.093 8.947 1.00 0.40 H new ATOM 0 HG2 LYS A 33 7.894 12.201 10.596 1.00 0.64 H new ATOM 0 HG3 LYS A 33 7.965 13.950 10.680 1.00 0.64 H new ATOM 0 HD2 LYS A 33 7.941 13.008 12.971 1.00 1.02 H new ATOM 0 HD3 LYS A 33 6.473 13.927 12.702 1.00 1.02 H new ATOM 0 HE2 LYS A 33 5.240 11.792 12.164 1.00 1.14 H new ATOM 0 HE3 LYS A 33 6.708 10.877 12.448 1.00 1.14 H new ATOM 0 HZ1 LYS A 33 5.285 10.882 14.404 1.00 1.73 H new ATOM 0 HZ2 LYS A 33 6.739 11.693 14.742 1.00 1.73 H new ATOM 0 HZ3 LYS A 33 5.317 12.579 14.466 1.00 1.73 H new ATOM 497 N VAL A 34 6.348 15.724 8.396 1.00 0.37 N ATOM 498 CA VAL A 34 7.164 16.849 7.822 1.00 0.39 C ATOM 499 C VAL A 34 6.487 18.178 8.134 1.00 0.37 C ATOM 500 O VAL A 34 7.118 19.098 8.623 1.00 0.43 O ATOM 501 CB VAL A 34 7.293 16.635 6.291 1.00 0.47 C ATOM 502 CG1 VAL A 34 8.125 17.774 5.653 1.00 0.55 C ATOM 503 CG2 VAL A 34 8.007 15.290 6.016 1.00 0.51 C ATOM 0 H VAL A 34 6.012 15.036 7.722 1.00 0.37 H new ATOM 0 HA VAL A 34 8.160 16.864 8.264 1.00 0.39 H new ATOM 0 HB VAL A 34 6.293 16.630 5.857 1.00 0.47 H new ATOM 0 HG11 VAL A 34 8.205 17.608 4.579 1.00 0.55 H new ATOM 0 HG12 VAL A 34 7.634 18.730 5.837 1.00 0.55 H new ATOM 0 HG13 VAL A 34 9.122 17.787 6.094 1.00 0.55 H new ATOM 0 HG21 VAL A 34 8.098 15.139 4.940 1.00 0.51 H new ATOM 0 HG22 VAL A 34 9.000 15.307 6.465 1.00 0.51 H new ATOM 0 HG23 VAL A 34 7.427 14.475 6.449 1.00 0.51 H new ATOM 513 N PHE A 35 5.214 18.233 7.842 1.00 0.35 N ATOM 514 CA PHE A 35 4.435 19.468 8.100 1.00 0.35 C ATOM 515 C PHE A 35 4.650 19.915 9.556 1.00 0.32 C ATOM 516 O PHE A 35 4.989 21.058 9.790 1.00 0.39 O ATOM 517 CB PHE A 35 2.938 19.175 7.817 1.00 0.37 C ATOM 518 CG PHE A 35 2.537 19.453 6.342 1.00 0.34 C ATOM 519 CD1 PHE A 35 2.997 20.573 5.663 1.00 0.41 C ATOM 520 CD2 PHE A 35 1.683 18.590 5.676 1.00 0.35 C ATOM 521 CE1 PHE A 35 2.614 20.826 4.362 1.00 0.45 C ATOM 522 CE2 PHE A 35 1.300 18.842 4.370 1.00 0.34 C ATOM 523 CZ PHE A 35 1.765 19.963 3.709 1.00 0.37 C ATOM 0 H PHE A 35 4.681 17.466 7.432 1.00 0.35 H new ATOM 0 HA PHE A 35 4.766 20.276 7.448 1.00 0.35 H new ATOM 0 HB2 PHE A 35 2.725 18.133 8.056 1.00 0.37 H new ATOM 0 HB3 PHE A 35 2.322 19.786 8.477 1.00 0.37 H new ATOM 0 HD1 PHE A 35 3.666 21.258 6.162 1.00 0.41 H new ATOM 0 HD2 PHE A 35 1.312 17.711 6.181 1.00 0.35 H new ATOM 0 HE1 PHE A 35 2.982 21.705 3.854 1.00 0.45 H new ATOM 0 HE2 PHE A 35 0.634 18.159 3.865 1.00 0.34 H new ATOM 0 HZ PHE A 35 1.465 20.159 2.690 1.00 0.37 H new ATOM 533 N LYS A 36 4.461 19.013 10.494 1.00 0.29 N ATOM 534 CA LYS A 36 4.653 19.374 11.928 1.00 0.29 C ATOM 535 C LYS A 36 6.061 19.894 12.171 1.00 0.33 C ATOM 536 O LYS A 36 6.179 20.962 12.727 1.00 0.39 O ATOM 537 CB LYS A 36 4.413 18.149 12.844 1.00 0.33 C ATOM 538 CG LYS A 36 2.898 17.864 12.954 1.00 0.33 C ATOM 539 CD LYS A 36 2.579 16.864 14.102 1.00 0.43 C ATOM 540 CE LYS A 36 3.239 15.478 13.898 1.00 0.43 C ATOM 541 NZ LYS A 36 4.712 15.534 14.136 1.00 0.62 N ATOM 0 H LYS A 36 4.183 18.047 10.324 1.00 0.29 H new ATOM 0 HA LYS A 36 3.929 20.153 12.165 1.00 0.29 H new ATOM 0 HB2 LYS A 36 4.928 17.277 12.442 1.00 0.33 H new ATOM 0 HB3 LYS A 36 4.830 18.337 13.834 1.00 0.33 H new ATOM 0 HG2 LYS A 36 2.364 18.798 13.127 1.00 0.33 H new ATOM 0 HG3 LYS A 36 2.535 17.460 12.009 1.00 0.33 H new ATOM 0 HD2 LYS A 36 2.918 17.286 15.048 1.00 0.43 H new ATOM 0 HD3 LYS A 36 1.499 16.738 14.177 1.00 0.43 H new ATOM 0 HE2 LYS A 36 2.787 14.755 14.577 1.00 0.43 H new ATOM 0 HE3 LYS A 36 3.046 15.127 12.884 1.00 0.43 H new ATOM 0 HZ1 LYS A 36 5.006 14.705 14.691 1.00 0.62 H new ATOM 0 HZ2 LYS A 36 5.211 15.535 13.224 1.00 0.62 H new ATOM 0 HZ3 LYS A 36 4.946 16.401 14.660 1.00 0.62 H new ATOM 555 N GLN A 37 7.084 19.171 11.774 1.00 0.32 N ATOM 556 CA GLN A 37 8.488 19.669 12.000 1.00 0.40 C ATOM 557 C GLN A 37 8.588 21.159 11.657 1.00 0.40 C ATOM 558 O GLN A 37 9.007 21.963 12.466 1.00 0.52 O ATOM 559 CB GLN A 37 9.465 18.861 11.123 1.00 0.48 C ATOM 560 CG GLN A 37 9.545 17.418 11.652 1.00 0.56 C ATOM 561 CD GLN A 37 10.499 16.605 10.771 1.00 0.72 C ATOM 562 OE1 GLN A 37 11.685 16.866 10.703 1.00 0.90 O ATOM 563 NE2 GLN A 37 10.020 15.610 10.077 1.00 0.77 N ATOM 0 H GLN A 37 7.013 18.267 11.308 1.00 0.32 H new ATOM 0 HA GLN A 37 8.747 19.538 13.051 1.00 0.40 H new ATOM 0 HB2 GLN A 37 9.128 18.863 10.086 1.00 0.48 H new ATOM 0 HB3 GLN A 37 10.453 19.322 11.138 1.00 0.48 H new ATOM 0 HG2 GLN A 37 9.895 17.416 12.684 1.00 0.56 H new ATOM 0 HG3 GLN A 37 8.554 16.963 11.651 1.00 0.56 H new ATOM 0 HE21 GLN A 37 9.027 15.384 10.128 1.00 0.77 H new ATOM 0 HE22 GLN A 37 10.639 15.058 9.483 1.00 0.77 H new ATOM 572 N TYR A 38 8.176 21.472 10.455 1.00 0.37 N ATOM 573 CA TYR A 38 8.220 22.897 9.998 1.00 0.36 C ATOM 574 C TYR A 38 7.371 23.797 10.910 1.00 0.33 C ATOM 575 O TYR A 38 7.867 24.749 11.478 1.00 0.39 O ATOM 576 CB TYR A 38 7.703 22.966 8.536 1.00 0.39 C ATOM 577 CG TYR A 38 7.606 24.442 8.091 1.00 0.48 C ATOM 578 CD1 TYR A 38 6.470 25.190 8.346 1.00 0.61 C ATOM 579 CD2 TYR A 38 8.667 25.040 7.443 1.00 0.72 C ATOM 580 CE1 TYR A 38 6.402 26.514 7.959 1.00 0.79 C ATOM 581 CE2 TYR A 38 8.600 26.364 7.057 1.00 0.90 C ATOM 582 CZ TYR A 38 7.466 27.111 7.313 1.00 0.88 C ATOM 583 OH TYR A 38 7.375 28.436 6.939 1.00 1.11 O ATOM 0 H TYR A 38 7.812 20.807 9.772 1.00 0.37 H new ATOM 0 HA TYR A 38 9.247 23.258 10.047 1.00 0.36 H new ATOM 0 HB2 TYR A 38 8.376 22.420 7.875 1.00 0.39 H new ATOM 0 HB3 TYR A 38 6.726 22.488 8.462 1.00 0.39 H new ATOM 0 HD1 TYR A 38 5.631 24.735 8.851 1.00 0.61 H new ATOM 0 HD2 TYR A 38 9.559 24.467 7.236 1.00 0.72 H new ATOM 0 HE1 TYR A 38 5.509 27.087 8.163 1.00 0.79 H new ATOM 0 HE2 TYR A 38 9.439 26.819 6.552 1.00 0.90 H new ATOM 0 HH TYR A 38 8.206 28.709 6.496 1.00 1.11 H new ATOM 593 N ALA A 39 6.110 23.478 11.036 1.00 0.34 N ATOM 594 CA ALA A 39 5.199 24.295 11.899 1.00 0.37 C ATOM 595 C ALA A 39 5.714 24.472 13.327 1.00 0.43 C ATOM 596 O ALA A 39 5.473 25.494 13.933 1.00 0.56 O ATOM 597 CB ALA A 39 3.833 23.630 11.928 1.00 0.42 C ATOM 0 H ALA A 39 5.667 22.682 10.576 1.00 0.34 H new ATOM 0 HA ALA A 39 5.146 25.293 11.465 1.00 0.37 H new ATOM 0 HB1 ALA A 39 3.157 24.214 12.553 1.00 0.42 H new ATOM 0 HB2 ALA A 39 3.434 23.575 10.915 1.00 0.42 H new ATOM 0 HB3 ALA A 39 3.927 22.624 12.336 1.00 0.42 H new ATOM 603 N ASN A 40 6.402 23.478 13.824 1.00 0.47 N ATOM 604 CA ASN A 40 6.957 23.538 15.209 1.00 0.56 C ATOM 605 C ASN A 40 8.067 24.588 15.157 1.00 0.56 C ATOM 606 O ASN A 40 8.029 25.541 15.912 1.00 0.65 O ATOM 607 CB ASN A 40 7.513 22.144 15.583 1.00 0.62 C ATOM 608 CG ASN A 40 7.975 22.072 17.051 1.00 0.74 C ATOM 609 OD1 ASN A 40 8.525 21.076 17.477 1.00 0.84 O ATOM 610 ND2 ASN A 40 7.782 23.075 17.863 1.00 0.83 N ATOM 0 H ASN A 40 6.606 22.614 13.321 1.00 0.47 H new ATOM 0 HA ASN A 40 6.213 23.804 15.960 1.00 0.56 H new ATOM 0 HB2 ASN A 40 6.745 21.391 15.409 1.00 0.62 H new ATOM 0 HB3 ASN A 40 8.351 21.902 14.929 1.00 0.62 H new ATOM 0 HD21 ASN A 40 8.091 23.013 18.833 1.00 0.83 H new ATOM 0 HD22 ASN A 40 7.322 23.922 17.528 1.00 0.83 H new ATOM 617 N ASP A 41 9.012 24.367 14.269 1.00 0.54 N ATOM 618 CA ASP A 41 10.166 25.307 14.080 1.00 0.56 C ATOM 619 C ASP A 41 9.633 26.751 14.125 1.00 0.52 C ATOM 620 O ASP A 41 10.117 27.586 14.863 1.00 0.67 O ATOM 621 CB ASP A 41 10.816 25.002 12.725 1.00 0.58 C ATOM 622 CG ASP A 41 12.102 25.825 12.517 1.00 0.67 C ATOM 623 OD1 ASP A 41 11.968 27.029 12.356 1.00 0.85 O ATOM 624 OD2 ASP A 41 13.152 25.203 12.528 1.00 0.90 O ATOM 0 H ASP A 41 9.031 23.554 13.653 1.00 0.54 H new ATOM 0 HA ASP A 41 10.912 25.186 14.866 1.00 0.56 H new ATOM 0 HB2 ASP A 41 11.049 23.939 12.663 1.00 0.58 H new ATOM 0 HB3 ASP A 41 10.110 25.220 11.924 1.00 0.58 H new ATOM 629 N ASN A 42 8.634 26.959 13.301 1.00 0.44 N ATOM 630 CA ASN A 42 7.959 28.287 13.182 1.00 0.47 C ATOM 631 C ASN A 42 7.374 28.730 14.545 1.00 0.56 C ATOM 632 O ASN A 42 7.755 29.760 15.065 1.00 0.71 O ATOM 633 CB ASN A 42 6.860 28.140 12.109 1.00 0.48 C ATOM 634 CG ASN A 42 6.136 29.473 11.869 1.00 0.61 C ATOM 635 OD1 ASN A 42 5.542 30.047 12.760 1.00 0.73 O ATOM 636 ND2 ASN A 42 6.157 30.004 10.676 1.00 0.75 N ATOM 0 H ASN A 42 8.249 26.240 12.689 1.00 0.44 H new ATOM 0 HA ASN A 42 8.668 29.061 12.888 1.00 0.47 H new ATOM 0 HB2 ASN A 42 7.303 27.791 11.176 1.00 0.48 H new ATOM 0 HB3 ASN A 42 6.141 27.384 12.423 1.00 0.48 H new ATOM 0 HD21 ASN A 42 5.679 30.888 10.503 1.00 0.75 H new ATOM 0 HD22 ASN A 42 6.651 29.534 9.917 1.00 0.75 H new ATOM 643 N GLY A 43 6.472 27.935 15.070 1.00 0.52 N ATOM 644 CA GLY A 43 5.814 28.225 16.385 1.00 0.64 C ATOM 645 C GLY A 43 4.287 28.353 16.258 1.00 0.59 C ATOM 646 O GLY A 43 3.684 29.194 16.895 1.00 0.67 O ATOM 0 H GLY A 43 6.156 27.072 14.628 1.00 0.52 H new ATOM 0 HA2 GLY A 43 6.052 27.430 17.091 1.00 0.64 H new ATOM 0 HA3 GLY A 43 6.221 29.149 16.796 1.00 0.64 H new ATOM 650 N VAL A 44 3.717 27.509 15.435 1.00 0.51 N ATOM 651 CA VAL A 44 2.233 27.500 15.202 1.00 0.50 C ATOM 652 C VAL A 44 1.693 26.069 15.381 1.00 0.54 C ATOM 653 O VAL A 44 1.474 25.352 14.426 1.00 0.64 O ATOM 654 CB VAL A 44 1.936 28.049 13.757 1.00 0.48 C ATOM 655 CG1 VAL A 44 2.154 29.578 13.730 1.00 0.52 C ATOM 656 CG2 VAL A 44 2.835 27.393 12.678 1.00 0.50 C ATOM 0 H VAL A 44 4.228 26.807 14.900 1.00 0.51 H new ATOM 0 HA VAL A 44 1.731 28.143 15.925 1.00 0.50 H new ATOM 0 HB VAL A 44 0.900 27.801 13.524 1.00 0.48 H new ATOM 0 HG11 VAL A 44 1.948 29.957 12.729 1.00 0.52 H new ATOM 0 HG12 VAL A 44 1.482 30.054 14.444 1.00 0.52 H new ATOM 0 HG13 VAL A 44 3.186 29.803 13.998 1.00 0.52 H new ATOM 0 HG21 VAL A 44 2.590 27.807 11.700 1.00 0.50 H new ATOM 0 HG22 VAL A 44 3.882 27.594 12.905 1.00 0.50 H new ATOM 0 HG23 VAL A 44 2.666 26.316 12.669 1.00 0.50 H new ATOM 666 N ASP A 45 1.500 25.686 16.618 1.00 0.56 N ATOM 667 CA ASP A 45 0.980 24.316 16.941 1.00 0.63 C ATOM 668 C ASP A 45 -0.168 24.272 17.982 1.00 0.64 C ATOM 669 O ASP A 45 0.057 23.966 19.139 1.00 0.71 O ATOM 670 CB ASP A 45 2.212 23.469 17.406 1.00 0.80 C ATOM 671 CG ASP A 45 3.062 24.127 18.526 1.00 0.89 C ATOM 672 OD1 ASP A 45 2.681 25.170 19.039 1.00 0.87 O ATOM 673 OD2 ASP A 45 4.081 23.520 18.813 1.00 1.07 O ATOM 0 H ASP A 45 1.683 26.272 17.433 1.00 0.56 H new ATOM 0 HA ASP A 45 0.513 23.907 16.045 1.00 0.63 H new ATOM 0 HB2 ASP A 45 1.858 22.500 17.758 1.00 0.80 H new ATOM 0 HB3 ASP A 45 2.853 23.281 16.545 1.00 0.80 H new ATOM 678 N GLY A 46 -1.369 24.580 17.546 1.00 0.62 N ATOM 679 CA GLY A 46 -2.566 24.572 18.460 1.00 0.65 C ATOM 680 C GLY A 46 -3.584 23.502 18.011 1.00 0.62 C ATOM 681 O GLY A 46 -3.887 22.577 18.740 1.00 0.73 O ATOM 0 H GLY A 46 -1.576 24.841 16.582 1.00 0.62 H new ATOM 0 HA2 GLY A 46 -2.248 24.373 19.483 1.00 0.65 H new ATOM 0 HA3 GLY A 46 -3.038 25.554 18.459 1.00 0.65 H new ATOM 685 N GLU A 47 -4.070 23.683 16.812 1.00 0.56 N ATOM 686 CA GLU A 47 -5.071 22.780 16.153 1.00 0.55 C ATOM 687 C GLU A 47 -4.231 22.406 14.945 1.00 0.55 C ATOM 688 O GLU A 47 -4.176 23.149 13.989 1.00 0.85 O ATOM 689 CB GLU A 47 -6.326 23.611 15.790 1.00 0.59 C ATOM 690 CG GLU A 47 -7.381 22.802 14.975 1.00 0.68 C ATOM 691 CD GLU A 47 -6.823 22.357 13.604 1.00 0.81 C ATOM 692 OE1 GLU A 47 -6.789 23.212 12.730 1.00 1.02 O ATOM 693 OE2 GLU A 47 -6.461 21.194 13.521 1.00 0.87 O ATOM 0 H GLU A 47 -3.797 24.471 16.224 1.00 0.56 H new ATOM 0 HA GLU A 47 -5.461 21.931 16.715 1.00 0.55 H new ATOM 0 HB2 GLU A 47 -6.788 23.979 16.706 1.00 0.59 H new ATOM 0 HB3 GLU A 47 -6.022 24.484 15.213 1.00 0.59 H new ATOM 0 HG2 GLU A 47 -7.688 21.925 15.545 1.00 0.68 H new ATOM 0 HG3 GLU A 47 -8.272 23.412 14.825 1.00 0.68 H new ATOM 700 N TRP A 48 -3.603 21.272 15.019 1.00 0.36 N ATOM 701 CA TRP A 48 -2.730 20.817 13.894 1.00 0.36 C ATOM 702 C TRP A 48 -3.201 19.486 13.279 1.00 0.38 C ATOM 703 O TRP A 48 -2.767 18.422 13.682 1.00 0.50 O ATOM 704 CB TRP A 48 -1.401 20.743 14.527 1.00 0.37 C ATOM 705 CG TRP A 48 -0.179 21.016 13.657 1.00 0.37 C ATOM 706 CD1 TRP A 48 1.001 21.252 14.260 1.00 0.39 C ATOM 707 CD2 TRP A 48 -0.018 21.066 12.318 1.00 0.41 C ATOM 708 NE1 TRP A 48 1.831 21.434 13.260 1.00 0.43 N ATOM 709 CE2 TRP A 48 1.309 21.341 12.051 1.00 0.45 C ATOM 710 CE3 TRP A 48 -0.887 20.908 11.263 1.00 0.47 C ATOM 711 CZ2 TRP A 48 1.754 21.454 10.761 1.00 0.53 C ATOM 712 CZ3 TRP A 48 -0.440 21.022 9.977 1.00 0.55 C ATOM 713 CH2 TRP A 48 0.874 21.292 9.727 1.00 0.57 C ATOM 0 H TRP A 48 -3.653 20.633 15.812 1.00 0.36 H new ATOM 0 HA TRP A 48 -2.743 21.487 13.034 1.00 0.36 H new ATOM 0 HB2 TRP A 48 -1.386 21.451 15.356 1.00 0.37 H new ATOM 0 HB3 TRP A 48 -1.290 19.747 14.956 1.00 0.37 H new ATOM 0 HD1 TRP A 48 1.215 21.284 15.318 1.00 0.39 H new ATOM 0 HE1 TRP A 48 2.820 21.635 13.408 1.00 0.43 H new ATOM 0 HE3 TRP A 48 -1.928 20.693 11.453 1.00 0.47 H new ATOM 0 HZ2 TRP A 48 2.793 21.670 10.561 1.00 0.53 H new ATOM 0 HZ3 TRP A 48 -1.129 20.898 9.155 1.00 0.55 H new ATOM 0 HH2 TRP A 48 1.221 21.378 8.708 1.00 0.57 H new ATOM 724 N THR A 49 -4.077 19.586 12.319 1.00 0.35 N ATOM 725 CA THR A 49 -4.608 18.346 11.652 1.00 0.35 C ATOM 726 C THR A 49 -4.862 18.599 10.180 1.00 0.32 C ATOM 727 O THR A 49 -4.516 19.642 9.680 1.00 0.36 O ATOM 728 CB THR A 49 -5.925 17.886 12.300 1.00 0.35 C ATOM 729 OG1 THR A 49 -5.856 18.276 13.664 1.00 0.46 O ATOM 730 CG2 THR A 49 -5.853 16.361 12.401 1.00 0.44 C ATOM 0 H THR A 49 -4.452 20.465 11.963 1.00 0.35 H new ATOM 0 HA THR A 49 -3.854 17.568 11.772 1.00 0.35 H new ATOM 0 HB THR A 49 -6.786 18.269 11.753 1.00 0.35 H new ATOM 0 HG1 THR A 49 -6.118 19.217 13.749 1.00 0.46 H new ATOM 0 HG21 THR A 49 -6.768 15.983 12.856 1.00 0.44 H new ATOM 0 HG22 THR A 49 -5.741 15.935 11.404 1.00 0.44 H new ATOM 0 HG23 THR A 49 -4.998 16.077 13.015 1.00 0.44 H new ATOM 738 N TYR A 50 -5.471 17.653 9.518 1.00 0.34 N ATOM 739 CA TYR A 50 -5.757 17.800 8.061 1.00 0.37 C ATOM 740 C TYR A 50 -7.224 18.057 7.669 1.00 0.41 C ATOM 741 O TYR A 50 -8.138 17.879 8.449 1.00 0.54 O ATOM 742 CB TYR A 50 -5.169 16.507 7.432 1.00 0.50 C ATOM 743 CG TYR A 50 -6.195 15.552 6.806 1.00 0.62 C ATOM 744 CD1 TYR A 50 -6.907 14.672 7.596 1.00 0.99 C ATOM 745 CD2 TYR A 50 -6.409 15.559 5.444 1.00 0.54 C ATOM 746 CE1 TYR A 50 -7.817 13.806 7.023 1.00 1.13 C ATOM 747 CE2 TYR A 50 -7.318 14.694 4.871 1.00 0.69 C ATOM 748 CZ TYR A 50 -8.029 13.810 5.660 1.00 0.95 C ATOM 749 OH TYR A 50 -8.943 12.935 5.108 1.00 1.16 O ATOM 0 H TYR A 50 -5.786 16.774 9.929 1.00 0.34 H new ATOM 0 HA TYR A 50 -5.300 18.714 7.682 1.00 0.37 H new ATOM 0 HB2 TYR A 50 -4.448 16.792 6.665 1.00 0.50 H new ATOM 0 HB3 TYR A 50 -4.618 15.967 8.202 1.00 0.50 H new ATOM 0 HD1 TYR A 50 -6.752 14.661 8.665 1.00 0.99 H new ATOM 0 HD2 TYR A 50 -5.860 16.248 4.820 1.00 0.54 H new ATOM 0 HE1 TYR A 50 -8.368 13.119 7.648 1.00 1.13 H new ATOM 0 HE2 TYR A 50 -7.474 14.708 3.802 1.00 0.69 H new ATOM 0 HH TYR A 50 -8.975 13.065 4.137 1.00 1.16 H new ATOM 759 N ASP A 51 -7.353 18.475 6.432 1.00 0.41 N ATOM 760 CA ASP A 51 -8.655 18.811 5.775 1.00 0.49 C ATOM 761 C ASP A 51 -8.906 17.852 4.621 1.00 0.56 C ATOM 762 O ASP A 51 -8.017 17.543 3.852 1.00 0.61 O ATOM 763 CB ASP A 51 -8.573 20.285 5.283 1.00 0.47 C ATOM 764 CG ASP A 51 -9.584 20.612 4.158 1.00 0.59 C ATOM 765 OD1 ASP A 51 -9.339 20.144 3.055 1.00 0.60 O ATOM 766 OD2 ASP A 51 -10.537 21.308 4.462 1.00 0.79 O ATOM 0 H ASP A 51 -6.552 18.604 5.814 1.00 0.41 H new ATOM 0 HA ASP A 51 -9.486 18.710 6.473 1.00 0.49 H new ATOM 0 HB2 ASP A 51 -8.750 20.953 6.126 1.00 0.47 H new ATOM 0 HB3 ASP A 51 -7.563 20.485 4.924 1.00 0.47 H new ATOM 829 N THR A 56 -6.333 19.518 1.719 1.00 0.36 N ATOM 830 CA THR A 56 -5.304 20.431 2.294 1.00 0.33 C ATOM 831 C THR A 56 -5.059 19.975 3.732 1.00 0.32 C ATOM 832 O THR A 56 -5.694 19.057 4.210 1.00 0.40 O ATOM 833 CB THR A 56 -5.911 21.840 2.192 1.00 0.35 C ATOM 834 OG1 THR A 56 -6.167 22.039 0.808 1.00 0.58 O ATOM 835 CG2 THR A 56 -4.946 22.974 2.527 1.00 0.70 C ATOM 0 HA THR A 56 -4.340 20.425 1.784 1.00 0.33 H new ATOM 0 HB THR A 56 -6.757 21.873 2.879 1.00 0.35 H new ATOM 0 HG1 THR A 56 -6.293 21.171 0.371 1.00 0.58 H new ATOM 0 HG21 THR A 56 -5.460 23.930 2.428 1.00 0.70 H new ATOM 0 HG22 THR A 56 -4.589 22.858 3.550 1.00 0.70 H new ATOM 0 HG23 THR A 56 -4.099 22.945 1.842 1.00 0.70 H new ATOM 843 N PHE A 57 -4.131 20.624 4.375 1.00 0.32 N ATOM 844 CA PHE A 57 -3.792 20.286 5.785 1.00 0.35 C ATOM 845 C PHE A 57 -3.940 21.630 6.510 1.00 0.33 C ATOM 846 O PHE A 57 -3.862 22.662 5.874 1.00 0.39 O ATOM 847 CB PHE A 57 -2.373 19.731 5.766 1.00 0.36 C ATOM 848 CG PHE A 57 -2.180 18.587 6.775 1.00 0.37 C ATOM 849 CD1 PHE A 57 -2.304 18.784 8.129 1.00 0.46 C ATOM 850 CD2 PHE A 57 -1.883 17.313 6.313 1.00 0.40 C ATOM 851 CE1 PHE A 57 -2.135 17.739 9.014 1.00 0.51 C ATOM 852 CE2 PHE A 57 -1.715 16.264 7.195 1.00 0.42 C ATOM 853 CZ PHE A 57 -1.843 16.478 8.547 1.00 0.47 C ATOM 0 H PHE A 57 -3.584 21.387 3.977 1.00 0.32 H new ATOM 0 HA PHE A 57 -4.409 19.536 6.280 1.00 0.35 H new ATOM 0 HB2 PHE A 57 -2.139 19.372 4.764 1.00 0.36 H new ATOM 0 HB3 PHE A 57 -1.669 20.532 5.990 1.00 0.36 H new ATOM 0 HD1 PHE A 57 -2.537 19.769 8.505 1.00 0.46 H new ATOM 0 HD2 PHE A 57 -1.782 17.140 5.252 1.00 0.40 H new ATOM 0 HE1 PHE A 57 -2.232 17.911 10.076 1.00 0.51 H new ATOM 0 HE2 PHE A 57 -1.483 15.277 6.823 1.00 0.42 H new ATOM 0 HZ PHE A 57 -1.715 15.660 9.240 1.00 0.47 H new ATOM 863 N THR A 58 -4.146 21.632 7.798 1.00 0.33 N ATOM 864 CA THR A 58 -4.300 22.946 8.502 1.00 0.34 C ATOM 865 C THR A 58 -3.677 22.961 9.886 1.00 0.33 C ATOM 866 O THR A 58 -3.670 21.989 10.613 1.00 0.44 O ATOM 867 CB THR A 58 -5.748 23.300 8.752 1.00 0.39 C ATOM 868 OG1 THR A 58 -6.538 22.844 7.660 1.00 0.48 O ATOM 869 CG2 THR A 58 -5.981 24.820 8.740 1.00 0.51 C ATOM 0 H THR A 58 -4.214 20.802 8.387 1.00 0.33 H new ATOM 0 HA THR A 58 -3.807 23.647 7.829 1.00 0.34 H new ATOM 0 HB THR A 58 -6.005 22.856 9.714 1.00 0.39 H new ATOM 0 HG1 THR A 58 -7.478 23.070 7.819 1.00 0.48 H new ATOM 0 HG21 THR A 58 -7.035 25.028 8.924 1.00 0.51 H new ATOM 0 HG22 THR A 58 -5.378 25.287 9.519 1.00 0.51 H new ATOM 0 HG23 THR A 58 -5.695 25.224 7.769 1.00 0.51 H new ATOM 877 N VAL A 59 -3.187 24.123 10.174 1.00 0.35 N ATOM 878 CA VAL A 59 -2.538 24.407 11.465 1.00 0.35 C ATOM 879 C VAL A 59 -3.068 25.773 11.902 1.00 0.37 C ATOM 880 O VAL A 59 -2.660 26.831 11.469 1.00 0.41 O ATOM 881 CB VAL A 59 -1.073 24.326 11.161 1.00 0.37 C ATOM 882 CG1 VAL A 59 -0.683 25.218 10.061 1.00 0.40 C ATOM 883 CG2 VAL A 59 -0.216 24.586 12.379 1.00 0.40 C ATOM 0 H VAL A 59 -3.213 24.920 9.537 1.00 0.35 H new ATOM 0 HA VAL A 59 -2.737 23.730 12.296 1.00 0.35 H new ATOM 0 HB VAL A 59 -0.894 23.300 10.841 1.00 0.37 H new ATOM 0 HG11 VAL A 59 0.387 25.124 9.878 1.00 0.40 H new ATOM 0 HG12 VAL A 59 -1.231 24.944 9.159 1.00 0.40 H new ATOM 0 HG13 VAL A 59 -0.916 26.249 10.328 1.00 0.40 H new ATOM 0 HG21 VAL A 59 0.837 24.516 12.105 1.00 0.40 H new ATOM 0 HG22 VAL A 59 -0.425 25.584 12.764 1.00 0.40 H new ATOM 0 HG23 VAL A 59 -0.441 23.846 13.147 1.00 0.40 H new ATOM 893 N THR A 60 -4.011 25.664 12.783 1.00 0.44 N ATOM 894 CA THR A 60 -4.692 26.864 13.357 1.00 0.48 C ATOM 895 C THR A 60 -4.231 27.011 14.804 1.00 0.47 C ATOM 896 O THR A 60 -3.709 26.076 15.371 1.00 0.58 O ATOM 897 CB THR A 60 -6.221 26.636 13.275 1.00 0.55 C ATOM 898 OG1 THR A 60 -6.477 26.396 11.898 1.00 0.65 O ATOM 899 CG2 THR A 60 -7.023 27.906 13.615 1.00 0.67 C ATOM 0 H THR A 60 -4.353 24.773 13.144 1.00 0.44 H new ATOM 0 HA THR A 60 -4.447 27.775 12.811 1.00 0.48 H new ATOM 0 HB THR A 60 -6.505 25.840 13.964 1.00 0.55 H new ATOM 0 HG1 THR A 60 -7.435 26.239 11.766 1.00 0.65 H new ATOM 0 HG21 THR A 60 -8.090 27.693 13.543 1.00 0.67 H new ATOM 0 HG22 THR A 60 -6.785 28.226 14.629 1.00 0.67 H new ATOM 0 HG23 THR A 60 -6.763 28.699 12.914 1.00 0.67 H new