USER MOD reduce.3.24.130724 H: found=0, std=0, add=328, rem=0, adj=14 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+ -171:sc=-0.00925 (180deg=-0.133) USER MOD Set 2.1: A 13 ASN : amide:sc= -0.273 X(o=-0.26,f=-0.011) USER MOD Set 2.2: A 60 THR OG1 : rot 180:sc= 0.0143 USER MOD Single : A 6 THR OG1 : rot 35:sc= 0.326 USER MOD Single : A 7 THR OG1 : rot 32:sc= 0.794 USER MOD Single : A 8 TYR OH : rot 30:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 110:sc= -0.276 USER MOD Single : A 30 THR OG1 : rot -120:sc= 0.208 USER MOD Single : A 37 GLN : amide:sc= -0.639 K(o=-0.64,f=-2.2!) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 ASN : amide:sc= -0.0638 K(o=-0.064,f=-0.78) USER MOD Single : A 42 ASN : amide:sc= -0.0273 K(o=-0.027,f=-1.2) USER MOD Single : A 49 THR OG1 : rot 180:sc= -0.296 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 56 THR OG1 : rot 26:sc= 0.469 USER MOD Single : A 58 THR OG1 : rot 180:sc= -0.0145 USER MOD ----------------------------------------------------------------- ATOM 76 N THR A 6 3.892 12.251 -3.895 1.00 0.41 N ATOM 77 CA THR A 6 3.007 13.361 -4.373 1.00 0.45 C ATOM 78 C THR A 6 3.128 14.550 -3.423 1.00 0.36 C ATOM 79 O THR A 6 3.725 14.447 -2.368 1.00 0.39 O ATOM 80 CB THR A 6 1.554 12.810 -4.419 1.00 0.57 C ATOM 81 OG1 THR A 6 1.613 11.669 -5.267 1.00 0.70 O ATOM 82 CG2 THR A 6 0.575 13.745 -5.156 1.00 0.73 C ATOM 0 HA THR A 6 3.295 13.706 -5.366 1.00 0.45 H new ATOM 0 HB THR A 6 1.219 12.654 -3.393 1.00 0.57 H new ATOM 0 HG1 THR A 6 2.471 11.212 -5.142 1.00 0.70 H new ATOM 0 HG21 THR A 6 -0.422 13.304 -5.153 1.00 0.73 H new ATOM 0 HG22 THR A 6 0.545 14.711 -4.652 1.00 0.73 H new ATOM 0 HG23 THR A 6 0.908 13.883 -6.185 1.00 0.73 H new ATOM 90 N THR A 7 2.546 15.647 -3.828 1.00 0.36 N ATOM 91 CA THR A 7 2.590 16.874 -2.989 1.00 0.36 C ATOM 92 C THR A 7 1.215 17.041 -2.332 1.00 0.37 C ATOM 93 O THR A 7 0.189 16.734 -2.908 1.00 0.47 O ATOM 94 CB THR A 7 2.948 18.073 -3.909 1.00 0.42 C ATOM 95 OG1 THR A 7 3.009 19.197 -3.039 1.00 0.51 O ATOM 96 CG2 THR A 7 1.833 18.411 -4.924 1.00 0.46 C ATOM 0 H THR A 7 2.040 15.744 -4.708 1.00 0.36 H new ATOM 0 HA THR A 7 3.342 16.814 -2.202 1.00 0.36 H new ATOM 0 HB THR A 7 3.860 17.836 -4.457 1.00 0.42 H new ATOM 0 HG1 THR A 7 3.322 18.910 -2.156 1.00 0.51 H new ATOM 0 HG21 THR A 7 2.143 19.257 -5.537 1.00 0.46 H new ATOM 0 HG22 THR A 7 1.649 17.548 -5.563 1.00 0.46 H new ATOM 0 HG23 THR A 7 0.919 18.667 -4.388 1.00 0.46 H new ATOM 104 N TYR A 8 1.275 17.537 -1.127 1.00 0.36 N ATOM 105 CA TYR A 8 0.058 17.780 -0.303 1.00 0.38 C ATOM 106 C TYR A 8 0.091 19.253 0.041 1.00 0.38 C ATOM 107 O TYR A 8 1.120 19.891 -0.085 1.00 0.45 O ATOM 108 CB TYR A 8 0.143 16.915 0.936 1.00 0.39 C ATOM 109 CG TYR A 8 -1.232 16.566 1.510 1.00 0.38 C ATOM 110 CD1 TYR A 8 -1.879 15.426 1.074 1.00 0.56 C ATOM 111 CD2 TYR A 8 -1.842 17.357 2.455 1.00 0.36 C ATOM 112 CE1 TYR A 8 -3.114 15.081 1.574 1.00 0.66 C ATOM 113 CE2 TYR A 8 -3.074 17.009 2.953 1.00 0.45 C ATOM 114 CZ TYR A 8 -3.722 15.874 2.519 1.00 0.58 C ATOM 115 OH TYR A 8 -4.961 15.541 3.026 1.00 0.76 O ATOM 0 H TYR A 8 2.148 17.792 -0.665 1.00 0.36 H new ATOM 0 HA TYR A 8 -0.872 17.532 -0.815 1.00 0.38 H new ATOM 0 HB2 TYR A 8 0.676 15.995 0.696 1.00 0.39 H new ATOM 0 HB3 TYR A 8 0.728 17.433 1.696 1.00 0.39 H new ATOM 0 HD1 TYR A 8 -1.410 14.798 0.331 1.00 0.56 H new ATOM 0 HD2 TYR A 8 -1.352 18.253 2.806 1.00 0.36 H new ATOM 0 HE1 TYR A 8 -3.607 14.186 1.224 1.00 0.66 H new ATOM 0 HE2 TYR A 8 -3.542 17.636 3.697 1.00 0.45 H new ATOM 0 HH TYR A 8 -5.067 14.567 3.016 1.00 0.76 H new ATOM 125 N LYS A 9 -1.032 19.736 0.484 1.00 0.35 N ATOM 126 CA LYS A 9 -1.113 21.186 0.841 1.00 0.35 C ATOM 127 C LYS A 9 -1.469 21.410 2.300 1.00 0.33 C ATOM 128 O LYS A 9 -2.106 20.585 2.919 1.00 0.44 O ATOM 129 CB LYS A 9 -2.181 21.889 -0.037 1.00 0.42 C ATOM 130 CG LYS A 9 -1.945 21.637 -1.553 1.00 0.46 C ATOM 131 CD LYS A 9 -2.589 20.293 -1.985 1.00 0.58 C ATOM 132 CE LYS A 9 -2.276 19.998 -3.456 1.00 0.67 C ATOM 133 NZ LYS A 9 -2.840 18.666 -3.814 1.00 0.95 N ATOM 0 H LYS A 9 -1.891 19.202 0.615 1.00 0.35 H new ATOM 0 HA LYS A 9 -0.123 21.606 0.663 1.00 0.35 H new ATOM 0 HB2 LYS A 9 -3.172 21.530 0.240 1.00 0.42 H new ATOM 0 HB3 LYS A 9 -2.164 22.961 0.160 1.00 0.42 H new ATOM 0 HG2 LYS A 9 -2.370 22.455 -2.135 1.00 0.46 H new ATOM 0 HG3 LYS A 9 -0.876 21.619 -1.763 1.00 0.46 H new ATOM 0 HD2 LYS A 9 -2.214 19.485 -1.358 1.00 0.58 H new ATOM 0 HD3 LYS A 9 -3.668 20.336 -1.838 1.00 0.58 H new ATOM 0 HE2 LYS A 9 -2.703 20.772 -4.094 1.00 0.67 H new ATOM 0 HE3 LYS A 9 -1.199 20.007 -3.621 1.00 0.67 H new ATOM 0 HZ1 LYS A 9 -2.632 18.458 -4.811 1.00 0.95 H new ATOM 0 HZ2 LYS A 9 -2.412 17.934 -3.211 1.00 0.95 H new ATOM 0 HZ3 LYS A 9 -3.870 18.675 -3.670 1.00 0.95 H new ATOM 147 N LEU A 10 -1.020 22.534 2.789 1.00 0.30 N ATOM 148 CA LEU A 10 -1.264 22.958 4.202 1.00 0.31 C ATOM 149 C LEU A 10 -1.685 24.428 4.296 1.00 0.29 C ATOM 150 O LEU A 10 -1.080 25.258 3.654 1.00 0.41 O ATOM 151 CB LEU A 10 0.036 22.764 5.007 1.00 0.32 C ATOM 152 CG LEU A 10 0.042 23.566 6.350 1.00 0.33 C ATOM 153 CD1 LEU A 10 -1.012 22.995 7.302 1.00 0.40 C ATOM 154 CD2 LEU A 10 1.443 23.548 6.981 1.00 0.37 C ATOM 0 H LEU A 10 -0.473 23.202 2.247 1.00 0.30 H new ATOM 0 HA LEU A 10 -2.074 22.349 4.602 1.00 0.31 H new ATOM 0 HB2 LEU A 10 0.170 21.704 5.222 1.00 0.32 H new ATOM 0 HB3 LEU A 10 0.885 23.076 4.399 1.00 0.32 H new ATOM 0 HG LEU A 10 -0.212 24.607 6.148 1.00 0.33 H new ATOM 0 HD11 LEU A 10 -1.002 23.558 8.235 1.00 0.40 H new ATOM 0 HD12 LEU A 10 -1.997 23.071 6.842 1.00 0.40 H new ATOM 0 HD13 LEU A 10 -0.788 21.948 7.507 1.00 0.40 H new ATOM 0 HD21 LEU A 10 1.429 24.111 7.914 1.00 0.37 H new ATOM 0 HD22 LEU A 10 1.738 22.518 7.182 1.00 0.37 H new ATOM 0 HD23 LEU A 10 2.157 24.002 6.294 1.00 0.37 H new ATOM 166 N VAL A 11 -2.687 24.698 5.091 1.00 0.27 N ATOM 167 CA VAL A 11 -3.175 26.099 5.281 1.00 0.27 C ATOM 168 C VAL A 11 -3.011 26.360 6.781 1.00 0.27 C ATOM 169 O VAL A 11 -3.187 25.475 7.598 1.00 0.34 O ATOM 170 CB VAL A 11 -4.654 26.228 4.932 1.00 0.31 C ATOM 171 CG1 VAL A 11 -5.092 27.711 4.998 1.00 0.44 C ATOM 172 CG2 VAL A 11 -4.896 25.710 3.505 1.00 0.39 C ATOM 0 H VAL A 11 -3.197 23.996 5.626 1.00 0.27 H new ATOM 0 HA VAL A 11 -2.628 26.794 4.645 1.00 0.27 H new ATOM 0 HB VAL A 11 -5.231 25.643 5.648 1.00 0.31 H new ATOM 0 HG11 VAL A 11 -6.150 27.790 4.747 1.00 0.44 H new ATOM 0 HG12 VAL A 11 -4.929 28.094 6.005 1.00 0.44 H new ATOM 0 HG13 VAL A 11 -4.506 28.295 4.288 1.00 0.44 H new ATOM 0 HG21 VAL A 11 -5.954 25.803 3.258 1.00 0.39 H new ATOM 0 HG22 VAL A 11 -4.306 26.296 2.800 1.00 0.39 H new ATOM 0 HG23 VAL A 11 -4.600 24.663 3.443 1.00 0.39 H new ATOM 182 N ILE A 12 -2.682 27.576 7.105 1.00 0.26 N ATOM 183 CA ILE A 12 -2.495 27.950 8.536 1.00 0.27 C ATOM 184 C ILE A 12 -3.545 29.031 8.816 1.00 0.30 C ATOM 185 O ILE A 12 -3.785 29.884 7.983 1.00 0.44 O ATOM 186 CB ILE A 12 -1.057 28.507 8.734 1.00 0.31 C ATOM 187 CG1 ILE A 12 -0.029 27.417 8.256 1.00 0.31 C ATOM 188 CG2 ILE A 12 -0.846 28.959 10.211 1.00 0.34 C ATOM 189 CD1 ILE A 12 1.368 27.571 8.894 1.00 0.41 C ATOM 0 H ILE A 12 -2.533 28.333 6.438 1.00 0.26 H new ATOM 0 HA ILE A 12 -2.614 27.104 9.213 1.00 0.27 H new ATOM 0 HB ILE A 12 -0.898 29.400 8.129 1.00 0.31 H new ATOM 0 HG12 ILE A 12 -0.422 26.428 8.494 1.00 0.31 H new ATOM 0 HG13 ILE A 12 0.067 27.469 7.172 1.00 0.31 H new ATOM 0 HG21 ILE A 12 0.166 29.346 10.332 1.00 0.34 H new ATOM 0 HG22 ILE A 12 -1.565 29.740 10.459 1.00 0.34 H new ATOM 0 HG23 ILE A 12 -0.991 28.108 10.876 1.00 0.34 H new ATOM 0 HD11 ILE A 12 2.027 26.787 8.521 1.00 0.41 H new ATOM 0 HD12 ILE A 12 1.781 28.546 8.635 1.00 0.41 H new ATOM 0 HD13 ILE A 12 1.284 27.489 9.978 1.00 0.41 H new ATOM 201 N ASN A 13 -4.136 28.955 9.979 1.00 0.30 N ATOM 202 CA ASN A 13 -5.177 29.942 10.391 1.00 0.39 C ATOM 203 C ASN A 13 -4.730 30.683 11.655 1.00 0.49 C ATOM 204 O ASN A 13 -5.185 30.419 12.753 1.00 0.62 O ATOM 205 CB ASN A 13 -6.497 29.189 10.638 1.00 0.45 C ATOM 206 CG ASN A 13 -6.949 28.513 9.340 1.00 0.46 C ATOM 207 OD1 ASN A 13 -7.103 29.142 8.312 1.00 0.59 O ATOM 208 ND2 ASN A 13 -7.176 27.229 9.358 1.00 0.54 N ATOM 0 H ASN A 13 -3.937 28.236 10.674 1.00 0.30 H new ATOM 0 HA ASN A 13 -5.323 30.682 9.604 1.00 0.39 H new ATOM 0 HB2 ASN A 13 -6.362 28.443 11.421 1.00 0.45 H new ATOM 0 HB3 ASN A 13 -7.264 29.881 10.986 1.00 0.45 H new ATOM 0 HD21 ASN A 13 -7.483 26.753 8.509 1.00 0.54 H new ATOM 0 HD22 ASN A 13 -7.047 26.700 10.221 1.00 0.54 H new ATOM 299 N GLY A 19 -2.148 32.056 5.770 1.00 0.43 N ATOM 300 CA GLY A 19 -1.933 31.747 4.319 1.00 0.42 C ATOM 301 C GLY A 19 -1.707 30.252 4.137 1.00 0.36 C ATOM 302 O GLY A 19 -1.973 29.486 5.043 1.00 0.40 O ATOM 0 HA2 GLY A 19 -2.798 32.067 3.738 1.00 0.42 H new ATOM 0 HA3 GLY A 19 -1.074 32.302 3.943 1.00 0.42 H new ATOM 306 N GLU A 20 -1.233 29.876 2.973 1.00 0.38 N ATOM 307 CA GLU A 20 -0.975 28.429 2.705 1.00 0.38 C ATOM 308 C GLU A 20 0.446 28.177 2.180 1.00 0.36 C ATOM 309 O GLU A 20 1.118 29.051 1.668 1.00 0.41 O ATOM 310 CB GLU A 20 -2.044 27.922 1.688 1.00 0.46 C ATOM 311 CG GLU A 20 -1.945 28.591 0.286 1.00 0.62 C ATOM 312 CD GLU A 20 -0.687 28.132 -0.487 1.00 0.74 C ATOM 313 OE1 GLU A 20 -0.510 26.928 -0.602 1.00 0.77 O ATOM 314 OE2 GLU A 20 0.034 29.015 -0.923 1.00 1.01 O ATOM 0 H GLU A 20 -1.015 30.507 2.201 1.00 0.38 H new ATOM 0 HA GLU A 20 -1.053 27.877 3.642 1.00 0.38 H new ATOM 0 HB2 GLU A 20 -1.940 26.843 1.573 1.00 0.46 H new ATOM 0 HB3 GLU A 20 -3.037 28.105 2.098 1.00 0.46 H new ATOM 0 HG2 GLU A 20 -2.835 28.350 -0.295 1.00 0.62 H new ATOM 0 HG3 GLU A 20 -1.924 29.675 0.402 1.00 0.62 H new ATOM 321 N THR A 21 0.828 26.946 2.360 1.00 0.36 N ATOM 322 CA THR A 21 2.156 26.391 1.954 1.00 0.36 C ATOM 323 C THR A 21 1.905 24.934 1.544 1.00 0.35 C ATOM 324 O THR A 21 0.824 24.424 1.753 1.00 0.40 O ATOM 325 CB THR A 21 3.140 26.437 3.150 1.00 0.43 C ATOM 326 OG1 THR A 21 2.478 25.755 4.211 1.00 0.46 O ATOM 327 CG2 THR A 21 3.345 27.866 3.685 1.00 0.52 C ATOM 0 H THR A 21 0.229 26.251 2.805 1.00 0.36 H new ATOM 0 HA THR A 21 2.593 26.967 1.139 1.00 0.36 H new ATOM 0 HB THR A 21 4.097 26.022 2.833 1.00 0.43 H new ATOM 0 HG1 THR A 21 3.053 25.747 5.004 1.00 0.46 H new ATOM 0 HG21 THR A 21 4.043 27.844 4.522 1.00 0.52 H new ATOM 0 HG22 THR A 21 3.748 28.497 2.893 1.00 0.52 H new ATOM 0 HG23 THR A 21 2.389 28.270 4.019 1.00 0.52 H new ATOM 335 N THR A 22 2.888 24.293 0.972 1.00 0.37 N ATOM 336 CA THR A 22 2.703 22.860 0.561 1.00 0.36 C ATOM 337 C THR A 22 3.975 22.058 0.900 1.00 0.42 C ATOM 338 O THR A 22 4.997 22.630 1.228 1.00 0.52 O ATOM 339 CB THR A 22 2.438 22.766 -0.970 1.00 0.44 C ATOM 340 OG1 THR A 22 3.621 23.240 -1.596 1.00 0.57 O ATOM 341 CG2 THR A 22 1.337 23.744 -1.429 1.00 0.56 C ATOM 0 H THR A 22 3.806 24.690 0.770 1.00 0.37 H new ATOM 0 HA THR A 22 1.848 22.450 1.099 1.00 0.36 H new ATOM 0 HB THR A 22 2.150 21.743 -1.214 1.00 0.44 H new ATOM 0 HG1 THR A 22 3.514 23.203 -2.569 1.00 0.57 H new ATOM 0 HG21 THR A 22 1.186 23.643 -2.504 1.00 0.56 H new ATOM 0 HG22 THR A 22 0.407 23.515 -0.909 1.00 0.56 H new ATOM 0 HG23 THR A 22 1.639 24.766 -1.199 1.00 0.56 H new ATOM 349 N THR A 23 3.867 20.758 0.811 1.00 0.43 N ATOM 350 CA THR A 23 5.033 19.857 1.109 1.00 0.50 C ATOM 351 C THR A 23 4.926 18.601 0.242 1.00 0.40 C ATOM 352 O THR A 23 3.933 18.392 -0.423 1.00 0.46 O ATOM 353 CB THR A 23 5.027 19.462 2.619 1.00 0.72 C ATOM 354 OG1 THR A 23 6.338 18.948 2.829 1.00 0.93 O ATOM 355 CG2 THR A 23 4.112 18.244 2.939 1.00 0.81 C ATOM 0 H THR A 23 3.012 20.271 0.542 1.00 0.43 H new ATOM 0 HA THR A 23 5.965 20.378 0.887 1.00 0.50 H new ATOM 0 HB THR A 23 4.703 20.319 3.210 1.00 0.72 H new ATOM 0 HG1 THR A 23 6.848 19.571 3.388 1.00 0.93 H new ATOM 0 HG21 THR A 23 4.157 18.026 4.006 1.00 0.81 H new ATOM 0 HG22 THR A 23 3.085 18.477 2.659 1.00 0.81 H new ATOM 0 HG23 THR A 23 4.453 17.375 2.376 1.00 0.81 H new ATOM 363 N GLU A 24 5.955 17.800 0.293 1.00 0.36 N ATOM 364 CA GLU A 24 5.999 16.527 -0.491 1.00 0.32 C ATOM 365 C GLU A 24 5.904 15.426 0.566 1.00 0.36 C ATOM 366 O GLU A 24 6.572 15.494 1.580 1.00 0.49 O ATOM 367 CB GLU A 24 7.337 16.462 -1.271 1.00 0.32 C ATOM 368 CG GLU A 24 7.305 17.439 -2.483 1.00 0.40 C ATOM 369 CD GLU A 24 7.014 18.890 -2.044 1.00 0.41 C ATOM 370 OE1 GLU A 24 7.854 19.435 -1.346 1.00 0.54 O ATOM 371 OE2 GLU A 24 5.958 19.368 -2.430 1.00 0.55 O ATOM 0 H GLU A 24 6.786 17.976 0.857 1.00 0.36 H new ATOM 0 HA GLU A 24 5.201 16.435 -1.228 1.00 0.32 H new ATOM 0 HB2 GLU A 24 8.164 16.720 -0.609 1.00 0.32 H new ATOM 0 HB3 GLU A 24 7.513 15.445 -1.620 1.00 0.32 H new ATOM 0 HG2 GLU A 24 8.261 17.402 -3.004 1.00 0.40 H new ATOM 0 HG3 GLU A 24 6.543 17.114 -3.191 1.00 0.40 H new ATOM 378 N ALA A 25 5.075 14.447 0.298 1.00 0.37 N ATOM 379 CA ALA A 25 4.895 13.319 1.263 1.00 0.42 C ATOM 380 C ALA A 25 4.865 11.967 0.562 1.00 0.40 C ATOM 381 O ALA A 25 4.796 11.888 -0.651 1.00 0.42 O ATOM 382 CB ALA A 25 3.581 13.537 2.024 1.00 0.56 C ATOM 0 H ALA A 25 4.513 14.381 -0.551 1.00 0.37 H new ATOM 0 HA ALA A 25 5.743 13.309 1.947 1.00 0.42 H new ATOM 0 HB1 ALA A 25 3.432 12.723 2.734 1.00 0.56 H new ATOM 0 HB2 ALA A 25 3.625 14.484 2.562 1.00 0.56 H new ATOM 0 HB3 ALA A 25 2.751 13.559 1.318 1.00 0.56 H new ATOM 388 N VAL A 26 4.907 10.944 1.377 1.00 0.42 N ATOM 389 CA VAL A 26 4.883 9.553 0.863 1.00 0.47 C ATOM 390 C VAL A 26 3.510 8.998 1.231 1.00 0.55 C ATOM 391 O VAL A 26 2.765 8.561 0.375 1.00 0.72 O ATOM 392 CB VAL A 26 6.025 8.759 1.533 1.00 0.52 C ATOM 393 CG1 VAL A 26 6.015 7.298 1.024 1.00 0.66 C ATOM 394 CG2 VAL A 26 7.374 9.404 1.145 1.00 0.57 C ATOM 0 H VAL A 26 4.958 11.022 2.393 1.00 0.42 H new ATOM 0 HA VAL A 26 5.035 9.490 -0.215 1.00 0.47 H new ATOM 0 HB VAL A 26 5.889 8.772 2.614 1.00 0.52 H new ATOM 0 HG11 VAL A 26 6.823 6.742 1.500 1.00 0.66 H new ATOM 0 HG12 VAL A 26 5.060 6.833 1.270 1.00 0.66 H new ATOM 0 HG13 VAL A 26 6.155 7.288 -0.057 1.00 0.66 H new ATOM 0 HG21 VAL A 26 8.189 8.852 1.613 1.00 0.57 H new ATOM 0 HG22 VAL A 26 7.492 9.377 0.062 1.00 0.57 H new ATOM 0 HG23 VAL A 26 7.394 10.439 1.487 1.00 0.57 H new ATOM 404 N ASP A 27 3.232 9.039 2.509 1.00 0.49 N ATOM 405 CA ASP A 27 1.929 8.544 3.045 1.00 0.58 C ATOM 406 C ASP A 27 1.237 9.673 3.824 1.00 0.48 C ATOM 407 O ASP A 27 1.811 10.720 4.062 1.00 0.58 O ATOM 408 CB ASP A 27 2.209 7.357 3.972 1.00 0.67 C ATOM 409 CG ASP A 27 3.076 6.322 3.231 1.00 0.92 C ATOM 410 OD1 ASP A 27 2.573 5.763 2.270 1.00 1.12 O ATOM 411 OD2 ASP A 27 4.203 6.153 3.669 1.00 1.02 O ATOM 0 H ASP A 27 3.868 9.403 3.218 1.00 0.49 H new ATOM 0 HA ASP A 27 1.276 8.229 2.231 1.00 0.58 H new ATOM 0 HB2 ASP A 27 2.720 7.698 4.873 1.00 0.67 H new ATOM 0 HB3 ASP A 27 1.272 6.901 4.290 1.00 0.67 H new ATOM 416 N ALA A 28 0.007 9.423 4.202 1.00 0.55 N ATOM 417 CA ALA A 28 -0.792 10.430 4.975 1.00 0.52 C ATOM 418 C ALA A 28 0.020 10.874 6.204 1.00 0.41 C ATOM 419 O ALA A 28 0.210 12.049 6.459 1.00 0.45 O ATOM 420 CB ALA A 28 -2.113 9.771 5.400 1.00 0.60 C ATOM 0 H ALA A 28 -0.486 8.552 4.006 1.00 0.55 H new ATOM 0 HA ALA A 28 -1.009 11.309 4.368 1.00 0.52 H new ATOM 0 HB1 ALA A 28 -2.711 10.486 5.965 1.00 0.60 H new ATOM 0 HB2 ALA A 28 -2.664 9.456 4.514 1.00 0.60 H new ATOM 0 HB3 ALA A 28 -1.902 8.902 6.024 1.00 0.60 H new ATOM 426 N ALA A 29 0.483 9.890 6.933 1.00 0.39 N ATOM 427 CA ALA A 29 1.295 10.150 8.158 1.00 0.39 C ATOM 428 C ALA A 29 2.516 11.008 7.801 1.00 0.38 C ATOM 429 O ALA A 29 2.795 11.976 8.477 1.00 0.46 O ATOM 430 CB ALA A 29 1.740 8.805 8.749 1.00 0.53 C ATOM 0 H ALA A 29 0.330 8.903 6.727 1.00 0.39 H new ATOM 0 HA ALA A 29 0.699 10.690 8.893 1.00 0.39 H new ATOM 0 HB1 ALA A 29 2.335 8.980 9.645 1.00 0.53 H new ATOM 0 HB2 ALA A 29 0.862 8.212 9.006 1.00 0.53 H new ATOM 0 HB3 ALA A 29 2.340 8.266 8.016 1.00 0.53 H new ATOM 436 N THR A 30 3.212 10.632 6.753 1.00 0.38 N ATOM 437 CA THR A 30 4.423 11.409 6.321 1.00 0.39 C ATOM 438 C THR A 30 4.078 12.897 6.263 1.00 0.37 C ATOM 439 O THR A 30 4.740 13.712 6.874 1.00 0.45 O ATOM 440 CB THR A 30 4.892 10.947 4.916 1.00 0.41 C ATOM 441 OG1 THR A 30 5.032 9.536 5.001 1.00 0.50 O ATOM 442 CG2 THR A 30 6.315 11.460 4.620 1.00 0.57 C ATOM 0 H THR A 30 2.994 9.819 6.176 1.00 0.38 H new ATOM 0 HA THR A 30 5.223 11.235 7.040 1.00 0.39 H new ATOM 0 HB THR A 30 4.190 11.301 4.161 1.00 0.41 H new ATOM 0 HG1 THR A 30 5.959 9.287 4.802 1.00 0.50 H new ATOM 0 HG21 THR A 30 6.624 11.125 3.630 1.00 0.57 H new ATOM 0 HG22 THR A 30 6.323 12.549 4.653 1.00 0.57 H new ATOM 0 HG23 THR A 30 7.005 11.069 5.367 1.00 0.57 H new ATOM 450 N ALA A 31 3.044 13.198 5.517 1.00 0.33 N ATOM 451 CA ALA A 31 2.592 14.617 5.375 1.00 0.34 C ATOM 452 C ALA A 31 2.473 15.267 6.745 1.00 0.33 C ATOM 453 O ALA A 31 3.096 16.280 6.991 1.00 0.38 O ATOM 454 CB ALA A 31 1.220 14.672 4.680 1.00 0.38 C ATOM 0 H ALA A 31 2.490 12.517 4.997 1.00 0.33 H new ATOM 0 HA ALA A 31 3.328 15.152 4.775 1.00 0.34 H new ATOM 0 HB1 ALA A 31 0.903 15.710 4.583 1.00 0.38 H new ATOM 0 HB2 ALA A 31 1.295 14.221 3.690 1.00 0.38 H new ATOM 0 HB3 ALA A 31 0.489 14.123 5.274 1.00 0.38 H new ATOM 460 N GLU A 32 1.673 14.651 7.586 1.00 0.32 N ATOM 461 CA GLU A 32 1.472 15.188 8.963 1.00 0.32 C ATOM 462 C GLU A 32 2.819 15.495 9.614 1.00 0.31 C ATOM 463 O GLU A 32 3.032 16.592 10.078 1.00 0.38 O ATOM 464 CB GLU A 32 0.707 14.159 9.828 1.00 0.43 C ATOM 465 CG GLU A 32 0.456 14.772 11.235 1.00 0.48 C ATOM 466 CD GLU A 32 -0.488 13.871 12.052 1.00 0.75 C ATOM 467 OE1 GLU A 32 -0.090 12.748 12.313 1.00 0.93 O ATOM 468 OE2 GLU A 32 -1.561 14.360 12.370 1.00 1.04 O ATOM 0 H GLU A 32 1.153 13.800 7.374 1.00 0.32 H new ATOM 0 HA GLU A 32 0.890 16.107 8.893 1.00 0.32 H new ATOM 0 HB2 GLU A 32 -0.240 13.899 9.355 1.00 0.43 H new ATOM 0 HB3 GLU A 32 1.283 13.238 9.915 1.00 0.43 H new ATOM 0 HG2 GLU A 32 1.403 14.890 11.762 1.00 0.48 H new ATOM 0 HG3 GLU A 32 0.022 15.767 11.133 1.00 0.48 H new ATOM 475 N LYS A 33 3.694 14.523 9.618 1.00 0.32 N ATOM 476 CA LYS A 33 5.037 14.718 10.236 1.00 0.35 C ATOM 477 C LYS A 33 5.827 15.892 9.659 1.00 0.33 C ATOM 478 O LYS A 33 6.276 16.728 10.417 1.00 0.33 O ATOM 479 CB LYS A 33 5.833 13.394 10.070 1.00 0.47 C ATOM 480 CG LYS A 33 7.261 13.479 10.681 1.00 0.63 C ATOM 481 CD LYS A 33 7.196 13.705 12.211 1.00 0.72 C ATOM 482 CE LYS A 33 8.627 13.730 12.782 1.00 0.93 C ATOM 483 NZ LYS A 33 8.584 13.910 14.261 1.00 1.13 N ATOM 0 H LYS A 33 3.534 13.599 9.218 1.00 0.32 H new ATOM 0 HA LYS A 33 4.887 14.969 11.286 1.00 0.35 H new ATOM 0 HB2 LYS A 33 5.285 12.582 10.547 1.00 0.47 H new ATOM 0 HB3 LYS A 33 5.908 13.149 9.011 1.00 0.47 H new ATOM 0 HG2 LYS A 33 7.807 12.560 10.468 1.00 0.63 H new ATOM 0 HG3 LYS A 33 7.813 14.294 10.212 1.00 0.63 H new ATOM 0 HD2 LYS A 33 6.688 14.644 12.430 1.00 0.72 H new ATOM 0 HD3 LYS A 33 6.617 12.911 12.683 1.00 0.72 H new ATOM 0 HE2 LYS A 33 9.142 12.801 12.535 1.00 0.93 H new ATOM 0 HE3 LYS A 33 9.195 14.540 12.325 1.00 0.93 H new ATOM 0 HZ1 LYS A 33 9.553 13.926 14.637 1.00 1.13 H new ATOM 0 HZ2 LYS A 33 8.110 14.808 14.488 1.00 1.13 H new ATOM 0 HZ3 LYS A 33 8.058 13.123 14.691 1.00 1.13 H new ATOM 497 N VAL A 34 5.977 15.948 8.361 1.00 0.37 N ATOM 498 CA VAL A 34 6.756 17.087 7.769 1.00 0.39 C ATOM 499 C VAL A 34 6.091 18.421 8.102 1.00 0.35 C ATOM 500 O VAL A 34 6.741 19.313 8.616 1.00 0.42 O ATOM 501 CB VAL A 34 6.849 16.870 6.226 1.00 0.50 C ATOM 502 CG1 VAL A 34 7.662 18.010 5.570 1.00 0.63 C ATOM 503 CG2 VAL A 34 7.569 15.530 5.935 1.00 0.58 C ATOM 0 H VAL A 34 5.605 15.272 7.694 1.00 0.37 H new ATOM 0 HA VAL A 34 7.760 17.114 8.191 1.00 0.39 H new ATOM 0 HB VAL A 34 5.838 16.858 5.818 1.00 0.50 H new ATOM 0 HG11 VAL A 34 7.718 17.844 4.494 1.00 0.63 H new ATOM 0 HG12 VAL A 34 7.173 18.964 5.765 1.00 0.63 H new ATOM 0 HG13 VAL A 34 8.669 18.026 5.987 1.00 0.63 H new ATOM 0 HG21 VAL A 34 7.634 15.378 4.858 1.00 0.58 H new ATOM 0 HG22 VAL A 34 8.573 15.557 6.359 1.00 0.58 H new ATOM 0 HG23 VAL A 34 7.008 14.710 6.384 1.00 0.58 H new ATOM 513 N PHE A 35 4.820 18.526 7.815 1.00 0.35 N ATOM 514 CA PHE A 35 4.104 19.795 8.114 1.00 0.33 C ATOM 515 C PHE A 35 4.267 20.153 9.599 1.00 0.30 C ATOM 516 O PHE A 35 4.601 21.278 9.916 1.00 0.38 O ATOM 517 CB PHE A 35 2.606 19.637 7.765 1.00 0.36 C ATOM 518 CG PHE A 35 2.321 19.861 6.261 1.00 0.32 C ATOM 519 CD1 PHE A 35 2.879 20.932 5.574 1.00 0.37 C ATOM 520 CD2 PHE A 35 1.477 19.007 5.573 1.00 0.34 C ATOM 521 CE1 PHE A 35 2.601 21.143 4.240 1.00 0.41 C ATOM 522 CE2 PHE A 35 1.199 19.220 4.236 1.00 0.39 C ATOM 523 CZ PHE A 35 1.760 20.289 3.568 1.00 0.42 C ATOM 0 H PHE A 35 4.253 17.793 7.390 1.00 0.35 H new ATOM 0 HA PHE A 35 4.529 20.599 7.513 1.00 0.33 H new ATOM 0 HB2 PHE A 35 2.273 18.639 8.050 1.00 0.36 H new ATOM 0 HB3 PHE A 35 2.023 20.347 8.352 1.00 0.36 H new ATOM 0 HD1 PHE A 35 3.541 21.610 6.093 1.00 0.37 H new ATOM 0 HD2 PHE A 35 1.032 18.167 6.085 1.00 0.34 H new ATOM 0 HE1 PHE A 35 3.045 21.981 3.723 1.00 0.41 H new ATOM 0 HE2 PHE A 35 0.539 18.546 3.711 1.00 0.39 H new ATOM 0 HZ PHE A 35 1.540 20.453 2.524 1.00 0.42 H new ATOM 533 N LYS A 36 4.035 19.199 10.469 1.00 0.27 N ATOM 534 CA LYS A 36 4.165 19.447 11.931 1.00 0.27 C ATOM 535 C LYS A 36 5.568 19.970 12.227 1.00 0.21 C ATOM 536 O LYS A 36 5.684 21.035 12.794 1.00 0.25 O ATOM 537 CB LYS A 36 3.868 18.106 12.664 1.00 0.34 C ATOM 538 CG LYS A 36 3.654 18.263 14.202 1.00 0.54 C ATOM 539 CD LYS A 36 4.921 18.698 14.986 1.00 0.78 C ATOM 540 CE LYS A 36 6.080 17.693 14.811 1.00 0.84 C ATOM 541 NZ LYS A 36 5.697 16.354 15.344 1.00 0.85 N ATOM 0 H LYS A 36 3.758 18.249 10.220 1.00 0.27 H new ATOM 0 HA LYS A 36 3.460 20.201 12.280 1.00 0.27 H new ATOM 0 HB2 LYS A 36 2.978 17.653 12.227 1.00 0.34 H new ATOM 0 HB3 LYS A 36 4.694 17.417 12.490 1.00 0.34 H new ATOM 0 HG2 LYS A 36 2.866 18.996 14.374 1.00 0.54 H new ATOM 0 HG3 LYS A 36 3.300 17.314 14.606 1.00 0.54 H new ATOM 0 HD2 LYS A 36 5.240 19.683 14.644 1.00 0.78 H new ATOM 0 HD3 LYS A 36 4.679 18.792 16.045 1.00 0.78 H new ATOM 0 HE2 LYS A 36 6.340 17.610 13.756 1.00 0.84 H new ATOM 0 HE3 LYS A 36 6.966 18.057 15.330 1.00 0.84 H new ATOM 0 HZ1 LYS A 36 6.532 15.734 15.359 1.00 0.85 H new ATOM 0 HZ2 LYS A 36 5.326 16.458 16.310 1.00 0.85 H new ATOM 0 HZ3 LYS A 36 4.966 15.934 14.735 1.00 0.85 H new ATOM 555 N GLN A 37 6.588 19.236 11.844 1.00 0.22 N ATOM 556 CA GLN A 37 7.993 19.679 12.101 1.00 0.24 C ATOM 557 C GLN A 37 8.138 21.177 11.788 1.00 0.22 C ATOM 558 O GLN A 37 8.577 21.948 12.616 1.00 0.29 O ATOM 559 CB GLN A 37 8.941 18.830 11.214 1.00 0.33 C ATOM 560 CG GLN A 37 10.434 19.161 11.481 1.00 0.35 C ATOM 561 CD GLN A 37 10.836 18.810 12.925 1.00 0.54 C ATOM 562 OE1 GLN A 37 10.429 19.447 13.877 1.00 0.81 O ATOM 563 NE2 GLN A 37 11.636 17.801 13.131 1.00 0.73 N ATOM 0 H GLN A 37 6.504 18.342 11.360 1.00 0.22 H new ATOM 0 HA GLN A 37 8.252 19.534 13.150 1.00 0.24 H new ATOM 0 HB2 GLN A 37 8.764 17.771 11.404 1.00 0.33 H new ATOM 0 HB3 GLN A 37 8.712 19.008 10.163 1.00 0.33 H new ATOM 0 HG2 GLN A 37 11.062 18.608 10.782 1.00 0.35 H new ATOM 0 HG3 GLN A 37 10.612 20.221 11.299 1.00 0.35 H new ATOM 0 HE21 GLN A 37 11.985 17.258 12.342 1.00 0.73 H new ATOM 0 HE22 GLN A 37 11.912 17.555 14.082 1.00 0.73 H new ATOM 572 N TYR A 38 7.742 21.526 10.591 1.00 0.25 N ATOM 573 CA TYR A 38 7.818 22.949 10.133 1.00 0.34 C ATOM 574 C TYR A 38 7.032 23.916 11.044 1.00 0.32 C ATOM 575 O TYR A 38 7.589 24.851 11.586 1.00 0.48 O ATOM 576 CB TYR A 38 7.274 23.026 8.676 1.00 0.51 C ATOM 577 CG TYR A 38 7.102 24.499 8.254 1.00 0.64 C ATOM 578 CD1 TYR A 38 8.192 25.336 8.129 1.00 0.86 C ATOM 579 CD2 TYR A 38 5.842 25.008 8.001 1.00 0.76 C ATOM 580 CE1 TYR A 38 8.027 26.655 7.763 1.00 1.07 C ATOM 581 CE2 TYR A 38 5.678 26.326 7.635 1.00 0.97 C ATOM 582 CZ TYR A 38 6.767 27.160 7.513 1.00 1.10 C ATOM 583 OH TYR A 38 6.600 28.480 7.148 1.00 1.36 O ATOM 0 H TYR A 38 7.364 20.877 9.901 1.00 0.25 H new ATOM 0 HA TYR A 38 8.860 23.264 10.178 1.00 0.34 H new ATOM 0 HB2 TYR A 38 7.961 22.522 7.996 1.00 0.51 H new ATOM 0 HB3 TYR A 38 6.319 22.506 8.608 1.00 0.51 H new ATOM 0 HD1 TYR A 38 9.184 24.954 8.320 1.00 0.86 H new ATOM 0 HD2 TYR A 38 4.978 24.366 8.091 1.00 0.76 H new ATOM 0 HE1 TYR A 38 8.890 27.298 7.671 1.00 1.07 H new ATOM 0 HE2 TYR A 38 4.687 26.709 7.442 1.00 0.97 H new ATOM 0 HH TYR A 38 5.647 28.663 7.010 1.00 1.36 H new ATOM 593 N ALA A 39 5.756 23.669 11.199 1.00 0.25 N ATOM 594 CA ALA A 39 4.920 24.566 12.061 1.00 0.32 C ATOM 595 C ALA A 39 5.434 24.653 13.493 1.00 0.32 C ATOM 596 O ALA A 39 5.279 25.678 14.124 1.00 0.47 O ATOM 597 CB ALA A 39 3.478 24.051 12.064 1.00 0.40 C ATOM 0 H ALA A 39 5.257 22.890 10.770 1.00 0.25 H new ATOM 0 HA ALA A 39 4.973 25.571 11.641 1.00 0.32 H new ATOM 0 HB1 ALA A 39 2.862 24.698 12.689 1.00 0.40 H new ATOM 0 HB2 ALA A 39 3.089 24.053 11.046 1.00 0.40 H new ATOM 0 HB3 ALA A 39 3.455 23.036 12.459 1.00 0.40 H new ATOM 603 N ASN A 40 6.022 23.583 13.963 1.00 0.27 N ATOM 604 CA ASN A 40 6.568 23.561 15.351 1.00 0.30 C ATOM 605 C ASN A 40 7.775 24.505 15.335 1.00 0.31 C ATOM 606 O ASN A 40 7.808 25.448 16.101 1.00 0.42 O ATOM 607 CB ASN A 40 6.975 22.112 15.691 1.00 0.35 C ATOM 608 CG ASN A 40 7.471 22.036 17.140 1.00 0.55 C ATOM 609 OD1 ASN A 40 8.524 22.537 17.482 1.00 0.73 O ATOM 610 ND2 ASN A 40 6.737 21.420 18.022 1.00 0.95 N ATOM 0 H ASN A 40 6.148 22.717 13.439 1.00 0.27 H new ATOM 0 HA ASN A 40 5.850 23.884 16.105 1.00 0.30 H new ATOM 0 HB2 ASN A 40 6.125 21.444 15.553 1.00 0.35 H new ATOM 0 HB3 ASN A 40 7.758 21.776 15.011 1.00 0.35 H new ATOM 0 HD21 ASN A 40 7.047 21.361 18.992 1.00 0.95 H new ATOM 0 HD22 ASN A 40 5.852 20.997 17.743 1.00 0.95 H new ATOM 617 N ASP A 41 8.717 24.210 14.467 1.00 0.31 N ATOM 618 CA ASP A 41 9.959 25.031 14.306 1.00 0.38 C ATOM 619 C ASP A 41 9.605 26.518 14.424 1.00 0.42 C ATOM 620 O ASP A 41 10.197 27.253 15.192 1.00 0.54 O ATOM 621 CB ASP A 41 10.562 24.729 12.935 1.00 0.47 C ATOM 622 CG ASP A 41 11.832 25.569 12.701 1.00 0.65 C ATOM 623 OD1 ASP A 41 12.786 25.343 13.429 1.00 0.79 O ATOM 624 OD2 ASP A 41 11.773 26.393 11.803 1.00 0.77 O ATOM 0 H ASP A 41 8.671 23.405 13.843 1.00 0.31 H new ATOM 0 HA ASP A 41 10.684 24.787 15.082 1.00 0.38 H new ATOM 0 HB2 ASP A 41 10.803 23.668 12.864 1.00 0.47 H new ATOM 0 HB3 ASP A 41 9.830 24.942 12.156 1.00 0.47 H new ATOM 629 N ASN A 42 8.628 26.885 13.627 1.00 0.42 N ATOM 630 CA ASN A 42 8.136 28.299 13.603 1.00 0.51 C ATOM 631 C ASN A 42 7.534 28.672 14.979 1.00 0.52 C ATOM 632 O ASN A 42 8.006 29.592 15.620 1.00 0.61 O ATOM 633 CB ASN A 42 7.069 28.432 12.479 1.00 0.57 C ATOM 634 CG ASN A 42 6.653 29.903 12.260 1.00 0.76 C ATOM 635 OD1 ASN A 42 7.145 30.826 12.878 1.00 1.52 O ATOM 636 ND2 ASN A 42 5.737 30.184 11.376 1.00 1.19 N ATOM 0 H ASN A 42 8.146 26.256 12.985 1.00 0.42 H new ATOM 0 HA ASN A 42 8.961 28.982 13.401 1.00 0.51 H new ATOM 0 HB2 ASN A 42 7.466 28.024 11.550 1.00 0.57 H new ATOM 0 HB3 ASN A 42 6.191 27.840 12.738 1.00 0.57 H new ATOM 0 HD21 ASN A 42 5.456 31.153 11.223 1.00 1.19 H new ATOM 0 HD22 ASN A 42 5.301 29.435 10.838 1.00 1.19 H new ATOM 643 N GLY A 43 6.517 27.949 15.385 1.00 0.51 N ATOM 644 CA GLY A 43 5.828 28.187 16.693 1.00 0.63 C ATOM 645 C GLY A 43 4.400 28.681 16.441 1.00 0.60 C ATOM 646 O GLY A 43 3.959 29.626 17.066 1.00 0.75 O ATOM 0 H GLY A 43 6.124 27.178 14.845 1.00 0.51 H new ATOM 0 HA2 GLY A 43 5.807 27.267 17.277 1.00 0.63 H new ATOM 0 HA3 GLY A 43 6.380 28.923 17.277 1.00 0.63 H new ATOM 650 N VAL A 44 3.722 28.025 15.528 1.00 0.49 N ATOM 651 CA VAL A 44 2.309 28.408 15.184 1.00 0.47 C ATOM 652 C VAL A 44 1.389 27.170 15.110 1.00 0.43 C ATOM 653 O VAL A 44 0.841 26.839 14.076 1.00 0.50 O ATOM 654 CB VAL A 44 2.383 29.207 13.826 1.00 0.46 C ATOM 655 CG1 VAL A 44 2.992 28.352 12.679 1.00 0.50 C ATOM 656 CG2 VAL A 44 0.990 29.749 13.411 1.00 0.54 C ATOM 0 H VAL A 44 4.089 27.233 15.000 1.00 0.49 H new ATOM 0 HA VAL A 44 1.864 29.034 15.958 1.00 0.47 H new ATOM 0 HB VAL A 44 3.046 30.055 13.999 1.00 0.46 H new ATOM 0 HG11 VAL A 44 3.024 28.942 11.763 1.00 0.50 H new ATOM 0 HG12 VAL A 44 4.003 28.047 12.950 1.00 0.50 H new ATOM 0 HG13 VAL A 44 2.377 27.467 12.519 1.00 0.50 H new ATOM 0 HG21 VAL A 44 1.077 30.294 12.471 1.00 0.54 H new ATOM 0 HG22 VAL A 44 0.298 28.916 13.284 1.00 0.54 H new ATOM 0 HG23 VAL A 44 0.614 30.418 14.185 1.00 0.54 H new ATOM 666 N ASP A 45 1.254 26.508 16.231 1.00 0.43 N ATOM 667 CA ASP A 45 0.388 25.285 16.301 1.00 0.43 C ATOM 668 C ASP A 45 -0.383 25.106 17.627 1.00 0.45 C ATOM 669 O ASP A 45 0.210 25.079 18.688 1.00 0.62 O ATOM 670 CB ASP A 45 1.287 24.046 16.039 1.00 0.50 C ATOM 671 CG ASP A 45 2.554 24.074 16.921 1.00 0.63 C ATOM 672 OD1 ASP A 45 3.417 24.887 16.625 1.00 0.82 O ATOM 673 OD2 ASP A 45 2.591 23.278 17.845 1.00 0.98 O ATOM 0 H ASP A 45 1.708 26.762 17.108 1.00 0.43 H new ATOM 0 HA ASP A 45 -0.386 25.401 15.543 1.00 0.43 H new ATOM 0 HB2 ASP A 45 0.722 23.136 16.239 1.00 0.50 H new ATOM 0 HB3 ASP A 45 1.574 24.018 14.988 1.00 0.50 H new ATOM 678 N GLY A 46 -1.687 24.993 17.510 1.00 0.48 N ATOM 679 CA GLY A 46 -2.600 24.804 18.687 1.00 0.54 C ATOM 680 C GLY A 46 -3.427 23.531 18.430 1.00 0.45 C ATOM 681 O GLY A 46 -3.478 22.623 19.235 1.00 0.60 O ATOM 0 H GLY A 46 -2.173 25.025 16.614 1.00 0.48 H new ATOM 0 HA2 GLY A 46 -2.024 24.708 19.608 1.00 0.54 H new ATOM 0 HA3 GLY A 46 -3.253 25.668 18.808 1.00 0.54 H new ATOM 685 N GLU A 47 -4.044 23.549 17.278 1.00 0.31 N ATOM 686 CA GLU A 47 -4.916 22.449 16.754 1.00 0.30 C ATOM 687 C GLU A 47 -4.144 22.109 15.483 1.00 0.31 C ATOM 688 O GLU A 47 -4.053 22.949 14.614 1.00 0.60 O ATOM 689 CB GLU A 47 -6.300 23.033 16.466 1.00 0.35 C ATOM 690 CG GLU A 47 -7.219 21.985 15.809 1.00 0.52 C ATOM 691 CD GLU A 47 -8.546 22.677 15.456 1.00 0.59 C ATOM 692 OE1 GLU A 47 -9.234 23.050 16.393 1.00 0.72 O ATOM 693 OE2 GLU A 47 -8.797 22.801 14.268 1.00 0.68 O ATOM 0 H GLU A 47 -3.973 24.338 16.635 1.00 0.31 H new ATOM 0 HA GLU A 47 -5.092 21.589 17.401 1.00 0.30 H new ATOM 0 HB2 GLU A 47 -6.750 23.385 17.394 1.00 0.35 H new ATOM 0 HB3 GLU A 47 -6.204 23.899 15.811 1.00 0.35 H new ATOM 0 HG2 GLU A 47 -6.752 21.576 14.913 1.00 0.52 H new ATOM 0 HG3 GLU A 47 -7.393 21.150 16.488 1.00 0.52 H new ATOM 700 N TRP A 48 -3.615 20.918 15.392 1.00 0.25 N ATOM 701 CA TRP A 48 -2.826 20.539 14.174 1.00 0.21 C ATOM 702 C TRP A 48 -3.321 19.218 13.560 1.00 0.25 C ATOM 703 O TRP A 48 -3.033 18.160 14.087 1.00 0.37 O ATOM 704 CB TRP A 48 -1.438 20.464 14.674 1.00 0.25 C ATOM 705 CG TRP A 48 -0.299 20.875 13.747 1.00 0.25 C ATOM 706 CD1 TRP A 48 0.912 21.088 14.292 1.00 0.32 C ATOM 707 CD2 TRP A 48 -0.234 21.093 12.419 1.00 0.24 C ATOM 708 NE1 TRP A 48 1.664 21.425 13.275 1.00 0.36 N ATOM 709 CE2 TRP A 48 1.061 21.456 12.102 1.00 0.31 C ATOM 710 CE3 TRP A 48 -1.167 21.031 11.413 1.00 0.27 C ATOM 711 CZ2 TRP A 48 1.418 21.750 10.813 1.00 0.37 C ATOM 712 CZ3 TRP A 48 -0.815 21.329 10.122 1.00 0.35 C ATOM 713 CH2 TRP A 48 0.476 21.686 9.824 1.00 0.38 C ATOM 0 H TRP A 48 -3.692 20.191 16.103 1.00 0.25 H new ATOM 0 HA TRP A 48 -2.926 21.253 13.357 1.00 0.21 H new ATOM 0 HB2 TRP A 48 -1.376 21.084 15.568 1.00 0.25 H new ATOM 0 HB3 TRP A 48 -1.255 19.436 14.986 1.00 0.25 H new ATOM 0 HD1 TRP A 48 1.198 21.001 15.330 1.00 0.32 H new ATOM 0 HE1 TRP A 48 2.653 21.649 13.383 1.00 0.36 H new ATOM 0 HE3 TRP A 48 -2.184 20.746 11.640 1.00 0.27 H new ATOM 0 HZ2 TRP A 48 2.435 22.030 10.580 1.00 0.37 H new ATOM 0 HZ3 TRP A 48 -1.556 21.283 9.337 1.00 0.35 H new ATOM 0 HH2 TRP A 48 0.749 21.917 8.805 1.00 0.38 H new ATOM 724 N THR A 49 -4.047 19.297 12.476 1.00 0.25 N ATOM 725 CA THR A 49 -4.562 18.043 11.834 1.00 0.25 C ATOM 726 C THR A 49 -4.727 18.207 10.327 1.00 0.24 C ATOM 727 O THR A 49 -4.196 19.126 9.748 1.00 0.26 O ATOM 728 CB THR A 49 -5.923 17.646 12.466 1.00 0.26 C ATOM 729 OG1 THR A 49 -5.890 18.047 13.829 1.00 0.33 O ATOM 730 CG2 THR A 49 -5.899 16.118 12.600 1.00 0.34 C ATOM 0 H THR A 49 -4.306 20.165 12.008 1.00 0.25 H new ATOM 0 HA THR A 49 -3.828 17.256 12.009 1.00 0.25 H new ATOM 0 HB THR A 49 -6.750 18.060 11.889 1.00 0.26 H new ATOM 0 HG1 THR A 49 -6.738 17.812 14.260 1.00 0.33 H new ATOM 0 HG21 THR A 49 -6.835 15.777 13.041 1.00 0.34 H new ATOM 0 HG22 THR A 49 -5.777 15.668 11.615 1.00 0.34 H new ATOM 0 HG23 THR A 49 -5.067 15.822 13.239 1.00 0.34 H new ATOM 738 N TYR A 50 -5.466 17.307 9.733 1.00 0.31 N ATOM 739 CA TYR A 50 -5.722 17.324 8.262 1.00 0.37 C ATOM 740 C TYR A 50 -7.158 17.715 7.865 1.00 0.44 C ATOM 741 O TYR A 50 -8.071 17.715 8.667 1.00 0.55 O ATOM 742 CB TYR A 50 -5.325 15.904 7.771 1.00 0.50 C ATOM 743 CG TYR A 50 -6.457 15.048 7.183 1.00 0.62 C ATOM 744 CD1 TYR A 50 -7.272 14.298 8.006 1.00 0.82 C ATOM 745 CD2 TYR A 50 -6.670 15.007 5.821 1.00 0.74 C ATOM 746 CE1 TYR A 50 -8.276 13.520 7.474 1.00 0.99 C ATOM 747 CE2 TYR A 50 -7.675 14.229 5.290 1.00 0.89 C ATOM 748 CZ TYR A 50 -8.487 13.478 6.111 1.00 0.96 C ATOM 749 OH TYR A 50 -9.488 12.694 5.575 1.00 1.17 O ATOM 0 H TYR A 50 -5.917 16.535 10.224 1.00 0.31 H new ATOM 0 HA TYR A 50 -5.133 18.106 7.783 1.00 0.37 H new ATOM 0 HB2 TYR A 50 -4.546 16.008 7.015 1.00 0.50 H new ATOM 0 HB3 TYR A 50 -4.886 15.362 8.609 1.00 0.50 H new ATOM 0 HD1 TYR A 50 -7.121 14.321 9.075 1.00 0.82 H new ATOM 0 HD2 TYR A 50 -6.042 15.591 5.164 1.00 0.74 H new ATOM 0 HE1 TYR A 50 -8.905 12.937 8.130 1.00 0.99 H new ATOM 0 HE2 TYR A 50 -7.828 14.208 4.221 1.00 0.89 H new ATOM 0 HH TYR A 50 -9.491 12.789 4.600 1.00 1.17 H new ATOM 759 N ASP A 51 -7.268 18.032 6.599 1.00 0.48 N ATOM 760 CA ASP A 51 -8.545 18.452 5.945 1.00 0.56 C ATOM 761 C ASP A 51 -8.858 17.513 4.783 1.00 0.67 C ATOM 762 O ASP A 51 -7.983 17.125 4.032 1.00 0.75 O ATOM 763 CB ASP A 51 -8.372 19.897 5.457 1.00 0.51 C ATOM 764 CG ASP A 51 -9.572 20.317 4.595 1.00 0.69 C ATOM 765 OD1 ASP A 51 -10.650 20.389 5.163 1.00 1.07 O ATOM 766 OD2 ASP A 51 -9.338 20.536 3.416 1.00 0.92 O ATOM 0 H ASP A 51 -6.475 18.015 5.957 1.00 0.48 H new ATOM 0 HA ASP A 51 -9.378 18.403 6.646 1.00 0.56 H new ATOM 0 HB2 ASP A 51 -8.277 20.567 6.311 1.00 0.51 H new ATOM 0 HB3 ASP A 51 -7.452 19.985 4.879 1.00 0.51 H new ATOM 829 N THR A 56 -6.046 18.781 1.819 1.00 0.57 N ATOM 830 CA THR A 56 -5.265 19.901 2.434 1.00 0.43 C ATOM 831 C THR A 56 -4.994 19.502 3.884 1.00 0.39 C ATOM 832 O THR A 56 -5.582 18.566 4.390 1.00 0.43 O ATOM 833 CB THR A 56 -6.112 21.183 2.379 1.00 0.37 C ATOM 834 OG1 THR A 56 -6.556 21.285 1.035 1.00 0.54 O ATOM 835 CG2 THR A 56 -5.260 22.438 2.557 1.00 0.44 C ATOM 0 HA THR A 56 -4.328 20.084 1.908 1.00 0.43 H new ATOM 0 HB THR A 56 -6.882 21.125 3.148 1.00 0.37 H new ATOM 0 HG1 THR A 56 -6.592 20.392 0.634 1.00 0.54 H new ATOM 0 HG21 THR A 56 -5.898 23.320 2.512 1.00 0.44 H new ATOM 0 HG22 THR A 56 -4.758 22.403 3.524 1.00 0.44 H new ATOM 0 HG23 THR A 56 -4.515 22.488 1.763 1.00 0.44 H new ATOM 843 N PHE A 57 -4.107 20.219 4.517 1.00 0.37 N ATOM 844 CA PHE A 57 -3.762 19.921 5.937 1.00 0.33 C ATOM 845 C PHE A 57 -4.037 21.254 6.647 1.00 0.31 C ATOM 846 O PHE A 57 -4.058 22.283 6.001 1.00 0.35 O ATOM 847 CB PHE A 57 -2.290 19.498 5.979 1.00 0.36 C ATOM 848 CG PHE A 57 -2.109 18.342 6.978 1.00 0.34 C ATOM 849 CD1 PHE A 57 -2.308 17.036 6.571 1.00 0.63 C ATOM 850 CD2 PHE A 57 -1.779 18.572 8.286 1.00 0.48 C ATOM 851 CE1 PHE A 57 -2.180 15.993 7.465 1.00 0.64 C ATOM 852 CE2 PHE A 57 -1.649 17.538 9.185 1.00 0.54 C ATOM 853 CZ PHE A 57 -1.851 16.242 8.776 1.00 0.44 C ATOM 0 H PHE A 57 -3.602 21.005 4.108 1.00 0.37 H new ATOM 0 HA PHE A 57 -4.323 19.114 6.408 1.00 0.33 H new ATOM 0 HB2 PHE A 57 -1.963 19.188 4.987 1.00 0.36 H new ATOM 0 HB3 PHE A 57 -1.667 20.344 6.270 1.00 0.36 H new ATOM 0 HD1 PHE A 57 -2.566 16.830 5.543 1.00 0.63 H new ATOM 0 HD2 PHE A 57 -1.617 19.586 8.620 1.00 0.48 H new ATOM 0 HE1 PHE A 57 -2.339 14.977 7.134 1.00 0.64 H new ATOM 0 HE2 PHE A 57 -1.388 17.745 10.212 1.00 0.54 H new ATOM 0 HZ PHE A 57 -1.752 15.427 9.478 1.00 0.44 H new ATOM 863 N THR A 58 -4.239 21.250 7.938 1.00 0.30 N ATOM 864 CA THR A 58 -4.520 22.555 8.627 1.00 0.32 C ATOM 865 C THR A 58 -3.997 22.665 10.047 1.00 0.30 C ATOM 866 O THR A 58 -4.042 21.725 10.813 1.00 0.38 O ATOM 867 CB THR A 58 -6.002 22.831 8.805 1.00 0.33 C ATOM 868 OG1 THR A 58 -6.717 22.201 7.748 1.00 0.49 O ATOM 869 CG2 THR A 58 -6.341 24.330 8.660 1.00 0.48 C ATOM 0 H THR A 58 -4.224 20.425 8.537 1.00 0.30 H new ATOM 0 HA THR A 58 -4.017 23.250 7.955 1.00 0.32 H new ATOM 0 HB THR A 58 -6.267 22.470 9.799 1.00 0.33 H new ATOM 0 HG1 THR A 58 -7.676 22.372 7.854 1.00 0.49 H new ATOM 0 HG21 THR A 58 -7.413 24.475 8.796 1.00 0.48 H new ATOM 0 HG22 THR A 58 -5.799 24.900 9.414 1.00 0.48 H new ATOM 0 HG23 THR A 58 -6.051 24.674 7.667 1.00 0.48 H new ATOM 877 N VAL A 59 -3.543 23.846 10.325 1.00 0.32 N ATOM 878 CA VAL A 59 -3.003 24.173 11.663 1.00 0.31 C ATOM 879 C VAL A 59 -3.716 25.464 12.051 1.00 0.27 C ATOM 880 O VAL A 59 -3.660 26.475 11.384 1.00 0.39 O ATOM 881 CB VAL A 59 -1.510 24.318 11.515 1.00 0.31 C ATOM 882 CG1 VAL A 59 -1.157 25.308 10.486 1.00 0.34 C ATOM 883 CG2 VAL A 59 -0.805 24.590 12.846 1.00 0.33 C ATOM 0 H VAL A 59 -3.523 24.620 9.661 1.00 0.32 H new ATOM 0 HA VAL A 59 -3.167 23.425 12.439 1.00 0.31 H new ATOM 0 HB VAL A 59 -1.139 23.352 11.172 1.00 0.31 H new ATOM 0 HG11 VAL A 59 -0.072 25.383 10.410 1.00 0.34 H new ATOM 0 HG12 VAL A 59 -1.567 24.996 9.525 1.00 0.34 H new ATOM 0 HG13 VAL A 59 -1.570 26.279 10.759 1.00 0.34 H new ATOM 0 HG21 VAL A 59 0.268 24.685 12.677 1.00 0.33 H new ATOM 0 HG22 VAL A 59 -1.188 25.515 13.278 1.00 0.33 H new ATOM 0 HG23 VAL A 59 -0.992 23.764 13.532 1.00 0.33 H new ATOM 893 N THR A 60 -4.386 25.365 13.152 1.00 0.31 N ATOM 894 CA THR A 60 -5.154 26.528 13.687 1.00 0.33 C ATOM 895 C THR A 60 -4.620 26.803 15.087 1.00 0.31 C ATOM 896 O THR A 60 -4.007 25.941 15.684 1.00 0.39 O ATOM 897 CB THR A 60 -6.650 26.138 13.688 1.00 0.44 C ATOM 898 OG1 THR A 60 -6.908 25.744 12.344 1.00 0.70 O ATOM 899 CG2 THR A 60 -7.563 27.361 13.877 1.00 0.57 C ATOM 0 H THR A 60 -4.441 24.519 13.719 1.00 0.31 H new ATOM 0 HA THR A 60 -5.045 27.433 13.090 1.00 0.33 H new ATOM 0 HB THR A 60 -6.834 25.403 14.471 1.00 0.44 H new ATOM 0 HG1 THR A 60 -7.847 25.476 12.256 1.00 0.70 H new ATOM 0 HG21 THR A 60 -8.605 27.041 13.871 1.00 0.57 H new ATOM 0 HG22 THR A 60 -7.336 27.841 14.829 1.00 0.57 H new ATOM 0 HG23 THR A 60 -7.396 28.069 13.065 1.00 0.57 H new