USER MOD reduce.3.24.130724 H: found=0, std=0, add=328, rem=0, adj=13 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 21 THR OG1 : rot 177:sc= -0.0227 USER MOD Set 1.2: A 38 TYR OH : rot 180:sc= -0.0305 USER MOD Single : A 6 THR OG1 : rot 180:sc= -0.0977 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot 60:sc= 0.398 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 ASN : amide:sc= -0.312 X(o=-0.31,f=-0.31) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 170:sc= 0 USER MOD Single : A 30 THR OG1 : rot -120:sc= 0.101 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= -0.392 K(o=-0.39,f=-1.4) USER MOD Single : A 40 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 42 ASN : amide:sc= -2 K(o=-2,f=-0.0054) USER MOD Single : A 49 THR OG1 : rot 76:sc= 0.348 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 56 THR OG1 : rot 21:sc= 0.0184 USER MOD Single : A 58 THR OG1 : rot 180:sc= -0.0114 USER MOD Single : A 60 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 76 N THR A 6 2.324 11.263 -3.373 1.00 0.52 N ATOM 77 CA THR A 6 1.382 12.375 -3.686 1.00 0.67 C ATOM 78 C THR A 6 1.916 13.708 -3.135 1.00 0.55 C ATOM 79 O THR A 6 2.926 13.751 -2.461 1.00 0.51 O ATOM 80 CB THR A 6 0.029 11.986 -3.057 1.00 0.80 C ATOM 81 OG1 THR A 6 -0.913 12.938 -3.534 1.00 1.05 O ATOM 82 CG2 THR A 6 0.011 12.156 -1.521 1.00 0.80 C ATOM 0 HA THR A 6 1.270 12.520 -4.761 1.00 0.67 H new ATOM 0 HB THR A 6 -0.176 10.946 -3.309 1.00 0.80 H new ATOM 0 HG1 THR A 6 -1.798 12.736 -3.164 1.00 1.05 H new ATOM 0 HG21 THR A 6 -0.966 11.867 -1.134 1.00 0.80 H new ATOM 0 HG22 THR A 6 0.779 11.523 -1.076 1.00 0.80 H new ATOM 0 HG23 THR A 6 0.208 13.198 -1.268 1.00 0.80 H new ATOM 90 N THR A 7 1.191 14.754 -3.441 1.00 0.54 N ATOM 91 CA THR A 7 1.558 16.132 -2.985 1.00 0.42 C ATOM 92 C THR A 7 0.451 16.589 -2.029 1.00 0.37 C ATOM 93 O THR A 7 -0.698 16.230 -2.206 1.00 0.44 O ATOM 94 CB THR A 7 1.639 17.060 -4.213 1.00 0.47 C ATOM 95 OG1 THR A 7 2.678 16.490 -5.002 1.00 0.68 O ATOM 96 CG2 THR A 7 2.145 18.471 -3.838 1.00 0.55 C ATOM 0 H THR A 7 0.340 14.710 -4.001 1.00 0.54 H new ATOM 0 HA THR A 7 2.524 16.153 -2.481 1.00 0.42 H new ATOM 0 HB THR A 7 0.661 17.147 -4.686 1.00 0.47 H new ATOM 0 HG1 THR A 7 2.800 17.022 -5.816 1.00 0.68 H new ATOM 0 HG21 THR A 7 2.187 19.092 -4.733 1.00 0.55 H new ATOM 0 HG22 THR A 7 1.465 18.921 -3.115 1.00 0.55 H new ATOM 0 HG23 THR A 7 3.141 18.396 -3.401 1.00 0.55 H new ATOM 104 N TYR A 8 0.826 17.369 -1.047 1.00 0.32 N ATOM 105 CA TYR A 8 -0.165 17.876 -0.051 1.00 0.32 C ATOM 106 C TYR A 8 0.065 19.383 0.064 1.00 0.27 C ATOM 107 O TYR A 8 1.119 19.891 -0.271 1.00 0.33 O ATOM 108 CB TYR A 8 0.110 17.201 1.263 1.00 0.34 C ATOM 109 CG TYR A 8 -1.131 16.810 2.072 1.00 0.35 C ATOM 110 CD1 TYR A 8 -1.761 17.684 2.933 1.00 0.33 C ATOM 111 CD2 TYR A 8 -1.621 15.522 1.942 1.00 0.50 C ATOM 112 CE1 TYR A 8 -2.865 17.267 3.652 1.00 0.33 C ATOM 113 CE2 TYR A 8 -2.722 15.110 2.661 1.00 0.54 C ATOM 114 CZ TYR A 8 -3.352 15.980 3.521 1.00 0.39 C ATOM 115 OH TYR A 8 -4.449 15.551 4.236 1.00 0.42 O ATOM 0 H TYR A 8 1.785 17.679 -0.892 1.00 0.32 H new ATOM 0 HA TYR A 8 -1.195 17.672 -0.343 1.00 0.32 H new ATOM 0 HB2 TYR A 8 0.698 16.303 1.075 1.00 0.34 H new ATOM 0 HB3 TYR A 8 0.726 17.864 1.871 1.00 0.34 H new ATOM 0 HD1 TYR A 8 -1.392 18.693 3.045 1.00 0.33 H new ATOM 0 HD2 TYR A 8 -1.135 14.832 1.269 1.00 0.50 H new ATOM 0 HE1 TYR A 8 -3.354 17.956 4.325 1.00 0.33 H new ATOM 0 HE2 TYR A 8 -3.091 14.101 2.549 1.00 0.54 H new ATOM 0 HH TYR A 8 -5.224 16.108 4.012 1.00 0.42 H new ATOM 125 N LYS A 9 -0.941 20.041 0.558 1.00 0.28 N ATOM 126 CA LYS A 9 -0.884 21.534 0.739 1.00 0.29 C ATOM 127 C LYS A 9 -1.099 21.881 2.207 1.00 0.26 C ATOM 128 O LYS A 9 -1.810 21.174 2.887 1.00 0.39 O ATOM 129 CB LYS A 9 -1.992 22.169 -0.131 1.00 0.40 C ATOM 130 CG LYS A 9 -2.120 23.705 0.105 1.00 0.59 C ATOM 131 CD LYS A 9 -3.355 24.275 -0.637 1.00 0.88 C ATOM 132 CE LYS A 9 -3.207 24.134 -2.161 1.00 1.34 C ATOM 133 NZ LYS A 9 -4.417 24.692 -2.832 1.00 1.80 N ATOM 0 H LYS A 9 -1.818 19.611 0.852 1.00 0.28 H new ATOM 0 HA LYS A 9 0.090 21.918 0.435 1.00 0.29 H new ATOM 0 HB2 LYS A 9 -1.777 21.982 -1.183 1.00 0.40 H new ATOM 0 HB3 LYS A 9 -2.945 21.689 0.090 1.00 0.40 H new ATOM 0 HG2 LYS A 9 -2.206 23.907 1.173 1.00 0.59 H new ATOM 0 HG3 LYS A 9 -1.217 24.207 -0.243 1.00 0.59 H new ATOM 0 HD2 LYS A 9 -4.253 23.753 -0.307 1.00 0.88 H new ATOM 0 HD3 LYS A 9 -3.484 25.326 -0.378 1.00 0.88 H new ATOM 0 HE2 LYS A 9 -2.315 24.660 -2.501 1.00 1.34 H new ATOM 0 HE3 LYS A 9 -3.080 23.085 -2.429 1.00 1.34 H new ATOM 0 HZ1 LYS A 9 -4.317 24.597 -3.863 1.00 1.80 H new ATOM 0 HZ2 LYS A 9 -5.260 24.172 -2.516 1.00 1.80 H new ATOM 0 HZ3 LYS A 9 -4.518 25.697 -2.585 1.00 1.80 H new ATOM 147 N LEU A 10 -0.486 22.946 2.661 1.00 0.20 N ATOM 148 CA LEU A 10 -0.648 23.364 4.084 1.00 0.20 C ATOM 149 C LEU A 10 -0.858 24.873 4.207 1.00 0.22 C ATOM 150 O LEU A 10 -0.123 25.656 3.637 1.00 0.27 O ATOM 151 CB LEU A 10 0.618 22.902 4.836 1.00 0.19 C ATOM 152 CG LEU A 10 0.868 23.434 6.290 1.00 0.19 C ATOM 153 CD1 LEU A 10 1.425 24.870 6.294 1.00 0.32 C ATOM 154 CD2 LEU A 10 -0.405 23.383 7.152 1.00 0.26 C ATOM 0 H LEU A 10 0.122 23.545 2.103 1.00 0.20 H new ATOM 0 HA LEU A 10 -1.537 22.906 4.518 1.00 0.20 H new ATOM 0 HB2 LEU A 10 0.596 21.813 4.882 1.00 0.19 H new ATOM 0 HB3 LEU A 10 1.481 23.178 4.230 1.00 0.19 H new ATOM 0 HG LEU A 10 1.613 22.767 6.724 1.00 0.19 H new ATOM 0 HD11 LEU A 10 1.582 25.196 7.322 1.00 0.32 H new ATOM 0 HD12 LEU A 10 2.373 24.894 5.756 1.00 0.32 H new ATOM 0 HD13 LEU A 10 0.714 25.537 5.806 1.00 0.32 H new ATOM 0 HD21 LEU A 10 -0.184 23.761 8.150 1.00 0.26 H new ATOM 0 HD22 LEU A 10 -1.179 23.999 6.694 1.00 0.26 H new ATOM 0 HD23 LEU A 10 -0.755 22.353 7.223 1.00 0.26 H new ATOM 166 N VAL A 11 -1.870 25.222 4.955 1.00 0.24 N ATOM 167 CA VAL A 11 -2.216 26.650 5.199 1.00 0.28 C ATOM 168 C VAL A 11 -2.084 26.837 6.714 1.00 0.30 C ATOM 169 O VAL A 11 -2.437 25.989 7.507 1.00 0.32 O ATOM 170 CB VAL A 11 -3.664 26.948 4.798 1.00 0.36 C ATOM 171 CG1 VAL A 11 -3.992 28.449 4.995 1.00 0.47 C ATOM 172 CG2 VAL A 11 -3.921 26.543 3.329 1.00 0.49 C ATOM 0 H VAL A 11 -2.488 24.556 5.419 1.00 0.24 H new ATOM 0 HA VAL A 11 -1.571 27.311 4.620 1.00 0.28 H new ATOM 0 HB VAL A 11 -4.316 26.359 5.443 1.00 0.36 H new ATOM 0 HG11 VAL A 11 -5.025 28.637 4.704 1.00 0.47 H new ATOM 0 HG12 VAL A 11 -3.856 28.717 6.043 1.00 0.47 H new ATOM 0 HG13 VAL A 11 -3.326 29.051 4.377 1.00 0.47 H new ATOM 0 HG21 VAL A 11 -4.956 26.764 3.066 1.00 0.49 H new ATOM 0 HG22 VAL A 11 -3.253 27.103 2.675 1.00 0.49 H new ATOM 0 HG23 VAL A 11 -3.736 25.476 3.208 1.00 0.49 H new ATOM 182 N ILE A 12 -1.577 27.974 7.066 1.00 0.33 N ATOM 183 CA ILE A 12 -1.379 28.323 8.507 1.00 0.36 C ATOM 184 C ILE A 12 -2.251 29.553 8.699 1.00 0.39 C ATOM 185 O ILE A 12 -2.030 30.515 7.996 1.00 0.46 O ATOM 186 CB ILE A 12 0.103 28.689 8.786 1.00 0.37 C ATOM 187 CG1 ILE A 12 1.006 27.489 8.350 1.00 0.34 C ATOM 188 CG2 ILE A 12 0.280 29.093 10.280 1.00 0.46 C ATOM 189 CD1 ILE A 12 2.362 27.444 9.083 1.00 0.42 C ATOM 0 H ILE A 12 -1.282 28.697 6.410 1.00 0.33 H new ATOM 0 HA ILE A 12 -1.632 27.499 9.174 1.00 0.36 H new ATOM 0 HB ILE A 12 0.411 29.557 8.202 1.00 0.37 H new ATOM 0 HG12 ILE A 12 0.472 26.557 8.533 1.00 0.34 H new ATOM 0 HG13 ILE A 12 1.184 27.549 7.276 1.00 0.34 H new ATOM 0 HG21 ILE A 12 1.323 29.348 10.467 1.00 0.46 H new ATOM 0 HG22 ILE A 12 -0.350 29.955 10.501 1.00 0.46 H new ATOM 0 HG23 ILE A 12 -0.009 28.259 10.919 1.00 0.46 H new ATOM 0 HD11 ILE A 12 2.937 26.587 8.732 1.00 0.42 H new ATOM 0 HD12 ILE A 12 2.916 28.360 8.880 1.00 0.42 H new ATOM 0 HD13 ILE A 12 2.193 27.353 10.156 1.00 0.42 H new ATOM 201 N ASN A 13 -3.186 29.509 9.609 1.00 0.37 N ATOM 202 CA ASN A 13 -4.077 30.688 9.842 1.00 0.44 C ATOM 203 C ASN A 13 -3.965 31.080 11.315 1.00 0.39 C ATOM 204 O ASN A 13 -4.952 31.240 12.007 1.00 0.47 O ATOM 205 CB ASN A 13 -5.515 30.269 9.449 1.00 0.56 C ATOM 206 CG ASN A 13 -6.487 31.446 9.621 1.00 0.73 C ATOM 207 OD1 ASN A 13 -6.361 32.477 8.990 1.00 0.88 O ATOM 208 ND2 ASN A 13 -7.467 31.319 10.472 1.00 0.89 N ATOM 0 H ASN A 13 -3.374 28.703 10.206 1.00 0.37 H new ATOM 0 HA ASN A 13 -3.796 31.555 9.243 1.00 0.44 H new ATOM 0 HB2 ASN A 13 -5.530 29.926 8.414 1.00 0.56 H new ATOM 0 HB3 ASN A 13 -5.837 29.431 10.067 1.00 0.56 H new ATOM 0 HD21 ASN A 13 -8.127 32.085 10.608 1.00 0.89 H new ATOM 0 HD22 ASN A 13 -7.573 30.454 11.002 1.00 0.89 H new ATOM 299 N GLY A 19 -0.633 32.215 6.063 1.00 0.38 N ATOM 300 CA GLY A 19 0.520 31.916 5.159 1.00 0.44 C ATOM 301 C GLY A 19 0.180 30.598 4.451 1.00 0.41 C ATOM 302 O GLY A 19 -0.527 29.786 5.017 1.00 0.46 O ATOM 0 HA2 GLY A 19 0.666 32.719 4.437 1.00 0.44 H new ATOM 0 HA3 GLY A 19 1.446 31.825 5.727 1.00 0.44 H new ATOM 306 N GLU A 20 0.678 30.415 3.253 1.00 0.45 N ATOM 307 CA GLU A 20 0.392 29.153 2.491 1.00 0.42 C ATOM 308 C GLU A 20 1.662 28.542 1.884 1.00 0.41 C ATOM 309 O GLU A 20 2.410 29.216 1.200 1.00 0.55 O ATOM 310 CB GLU A 20 -0.626 29.482 1.377 1.00 0.45 C ATOM 311 CG GLU A 20 -1.947 29.956 2.023 1.00 0.53 C ATOM 312 CD GLU A 20 -2.993 30.308 0.951 1.00 0.52 C ATOM 313 OE1 GLU A 20 -2.750 31.279 0.249 1.00 0.72 O ATOM 314 OE2 GLU A 20 -3.978 29.589 0.895 1.00 0.74 O ATOM 0 H GLU A 20 1.272 31.086 2.766 1.00 0.45 H new ATOM 0 HA GLU A 20 -0.014 28.412 3.180 1.00 0.42 H new ATOM 0 HB2 GLU A 20 -0.229 30.257 0.722 1.00 0.45 H new ATOM 0 HB3 GLU A 20 -0.804 28.602 0.759 1.00 0.45 H new ATOM 0 HG2 GLU A 20 -2.338 29.174 2.674 1.00 0.53 H new ATOM 0 HG3 GLU A 20 -1.757 30.827 2.650 1.00 0.53 H new ATOM 321 N THR A 21 1.865 27.278 2.161 1.00 0.30 N ATOM 322 CA THR A 21 3.054 26.529 1.642 1.00 0.31 C ATOM 323 C THR A 21 2.606 25.102 1.301 1.00 0.27 C ATOM 324 O THR A 21 1.528 24.694 1.677 1.00 0.33 O ATOM 325 CB THR A 21 4.184 26.500 2.725 1.00 0.35 C ATOM 326 OG1 THR A 21 3.593 26.072 3.946 1.00 0.38 O ATOM 327 CG2 THR A 21 4.705 27.916 3.036 1.00 0.42 C ATOM 0 H THR A 21 1.240 26.718 2.741 1.00 0.30 H new ATOM 0 HA THR A 21 3.451 27.018 0.752 1.00 0.31 H new ATOM 0 HB THR A 21 4.986 25.861 2.355 1.00 0.35 H new ATOM 0 HG1 THR A 21 4.286 25.992 4.634 1.00 0.38 H new ATOM 0 HG21 THR A 21 5.488 27.858 3.792 1.00 0.42 H new ATOM 0 HG22 THR A 21 5.110 28.362 2.128 1.00 0.42 H new ATOM 0 HG23 THR A 21 3.886 28.531 3.409 1.00 0.42 H new ATOM 335 N THR A 22 3.427 24.373 0.592 1.00 0.31 N ATOM 336 CA THR A 22 3.067 22.962 0.218 1.00 0.30 C ATOM 337 C THR A 22 4.264 22.040 0.486 1.00 0.30 C ATOM 338 O THR A 22 5.360 22.500 0.743 1.00 0.45 O ATOM 339 CB THR A 22 2.693 22.895 -1.287 1.00 0.41 C ATOM 340 OG1 THR A 22 3.830 23.397 -1.977 1.00 0.49 O ATOM 341 CG2 THR A 22 1.561 23.870 -1.653 1.00 0.51 C ATOM 0 H THR A 22 4.335 24.690 0.252 1.00 0.31 H new ATOM 0 HA THR A 22 2.215 22.640 0.816 1.00 0.30 H new ATOM 0 HB THR A 22 2.392 21.876 -1.531 1.00 0.41 H new ATOM 0 HG1 THR A 22 3.660 23.381 -2.942 1.00 0.49 H new ATOM 0 HG21 THR A 22 1.337 23.785 -2.716 1.00 0.51 H new ATOM 0 HG22 THR A 22 0.670 23.627 -1.074 1.00 0.51 H new ATOM 0 HG23 THR A 22 1.873 24.890 -1.429 1.00 0.51 H new ATOM 349 N THR A 23 4.011 20.759 0.420 1.00 0.27 N ATOM 350 CA THR A 23 5.093 19.753 0.656 1.00 0.33 C ATOM 351 C THR A 23 4.646 18.452 -0.019 1.00 0.29 C ATOM 352 O THR A 23 3.545 18.350 -0.525 1.00 0.35 O ATOM 353 CB THR A 23 5.290 19.603 2.220 1.00 0.45 C ATOM 354 OG1 THR A 23 6.699 19.491 2.374 1.00 1.02 O ATOM 355 CG2 THR A 23 4.853 18.244 2.821 1.00 0.80 C ATOM 0 H THR A 23 3.095 20.362 0.211 1.00 0.27 H new ATOM 0 HA THR A 23 6.055 20.046 0.235 1.00 0.33 H new ATOM 0 HB THR A 23 4.737 20.419 2.685 1.00 0.45 H new ATOM 0 HG1 THR A 23 6.930 19.555 3.324 1.00 1.02 H new ATOM 0 HG21 THR A 23 5.031 18.248 3.896 1.00 0.80 H new ATOM 0 HG22 THR A 23 3.792 18.086 2.629 1.00 0.80 H new ATOM 0 HG23 THR A 23 5.429 17.441 2.361 1.00 0.80 H new ATOM 363 N GLU A 24 5.518 17.483 0.001 1.00 0.33 N ATOM 364 CA GLU A 24 5.200 16.165 -0.623 1.00 0.39 C ATOM 365 C GLU A 24 5.029 15.111 0.479 1.00 0.39 C ATOM 366 O GLU A 24 5.560 15.253 1.563 1.00 0.56 O ATOM 367 CB GLU A 24 6.356 15.822 -1.608 1.00 0.53 C ATOM 368 CG GLU A 24 7.780 16.079 -1.031 1.00 0.64 C ATOM 369 CD GLU A 24 8.037 15.321 0.283 1.00 0.80 C ATOM 370 OE1 GLU A 24 8.018 14.101 0.232 1.00 1.01 O ATOM 371 OE2 GLU A 24 8.235 16.016 1.268 1.00 0.87 O ATOM 0 H GLU A 24 6.443 17.546 0.425 1.00 0.33 H new ATOM 0 HA GLU A 24 4.264 16.192 -1.181 1.00 0.39 H new ATOM 0 HB2 GLU A 24 6.276 14.773 -1.895 1.00 0.53 H new ATOM 0 HB3 GLU A 24 6.232 16.411 -2.516 1.00 0.53 H new ATOM 0 HG2 GLU A 24 8.525 15.781 -1.769 1.00 0.64 H new ATOM 0 HG3 GLU A 24 7.910 17.148 -0.860 1.00 0.64 H new ATOM 378 N ALA A 25 4.284 14.077 0.183 1.00 0.32 N ATOM 379 CA ALA A 25 4.060 13.003 1.201 1.00 0.37 C ATOM 380 C ALA A 25 3.958 11.640 0.530 1.00 0.25 C ATOM 381 O ALA A 25 3.728 11.553 -0.656 1.00 0.39 O ATOM 382 CB ALA A 25 2.764 13.320 1.961 1.00 0.63 C ATOM 0 H ALA A 25 3.823 13.929 -0.714 1.00 0.32 H new ATOM 0 HA ALA A 25 4.902 12.971 1.893 1.00 0.37 H new ATOM 0 HB1 ALA A 25 2.583 12.548 2.709 1.00 0.63 H new ATOM 0 HB2 ALA A 25 2.859 14.287 2.454 1.00 0.63 H new ATOM 0 HB3 ALA A 25 1.929 13.350 1.260 1.00 0.63 H new ATOM 388 N VAL A 26 4.115 10.608 1.312 1.00 0.26 N ATOM 389 CA VAL A 26 4.040 9.206 0.797 1.00 0.26 C ATOM 390 C VAL A 26 2.648 8.766 1.269 1.00 0.37 C ATOM 391 O VAL A 26 1.822 8.336 0.489 1.00 0.49 O ATOM 392 CB VAL A 26 5.179 8.384 1.465 1.00 0.42 C ATOM 393 CG1 VAL A 26 5.079 6.877 1.142 1.00 0.68 C ATOM 394 CG2 VAL A 26 6.549 8.912 0.992 1.00 0.54 C ATOM 0 H VAL A 26 4.297 10.678 2.313 1.00 0.26 H new ATOM 0 HA VAL A 26 4.164 9.084 -0.279 1.00 0.26 H new ATOM 0 HB VAL A 26 5.075 8.504 2.543 1.00 0.42 H new ATOM 0 HG11 VAL A 26 5.896 6.345 1.630 1.00 0.68 H new ATOM 0 HG12 VAL A 26 4.126 6.490 1.503 1.00 0.68 H new ATOM 0 HG13 VAL A 26 5.145 6.731 0.064 1.00 0.68 H new ATOM 0 HG21 VAL A 26 7.344 8.333 1.462 1.00 0.54 H new ATOM 0 HG22 VAL A 26 6.622 8.815 -0.091 1.00 0.54 H new ATOM 0 HG23 VAL A 26 6.650 9.961 1.270 1.00 0.54 H new ATOM 404 N ASP A 27 2.459 8.899 2.558 1.00 0.43 N ATOM 405 CA ASP A 27 1.170 8.537 3.227 1.00 0.56 C ATOM 406 C ASP A 27 0.627 9.761 3.984 1.00 0.59 C ATOM 407 O ASP A 27 1.314 10.752 4.154 1.00 0.62 O ATOM 408 CB ASP A 27 1.428 7.384 4.218 1.00 0.73 C ATOM 409 CG ASP A 27 1.926 6.090 3.531 1.00 0.93 C ATOM 410 OD1 ASP A 27 1.830 5.986 2.317 1.00 1.07 O ATOM 411 OD2 ASP A 27 2.383 5.252 4.291 1.00 1.08 O ATOM 0 H ASP A 27 3.170 9.256 3.196 1.00 0.43 H new ATOM 0 HA ASP A 27 0.439 8.223 2.482 1.00 0.56 H new ATOM 0 HB2 ASP A 27 2.166 7.704 4.954 1.00 0.73 H new ATOM 0 HB3 ASP A 27 0.508 7.168 4.762 1.00 0.73 H new ATOM 416 N ALA A 28 -0.605 9.656 4.424 1.00 0.69 N ATOM 417 CA ALA A 28 -1.254 10.776 5.185 1.00 0.74 C ATOM 418 C ALA A 28 -0.329 11.185 6.345 1.00 0.65 C ATOM 419 O ALA A 28 -0.043 12.347 6.560 1.00 0.65 O ATOM 420 CB ALA A 28 -2.611 10.284 5.714 1.00 0.91 C ATOM 0 H ALA A 28 -1.195 8.835 4.288 1.00 0.69 H new ATOM 0 HA ALA A 28 -1.417 11.643 4.545 1.00 0.74 H new ATOM 0 HB1 ALA A 28 -3.097 11.086 6.270 1.00 0.91 H new ATOM 0 HB2 ALA A 28 -3.243 9.989 4.876 1.00 0.91 H new ATOM 0 HB3 ALA A 28 -2.457 9.428 6.371 1.00 0.91 H new ATOM 426 N ALA A 29 0.112 10.181 7.063 1.00 0.63 N ATOM 427 CA ALA A 29 1.025 10.401 8.224 1.00 0.60 C ATOM 428 C ALA A 29 2.257 11.200 7.778 1.00 0.50 C ATOM 429 O ALA A 29 2.606 12.173 8.413 1.00 0.46 O ATOM 430 CB ALA A 29 1.451 9.036 8.786 1.00 0.70 C ATOM 0 H ALA A 29 -0.127 9.205 6.890 1.00 0.63 H new ATOM 0 HA ALA A 29 0.509 10.969 8.998 1.00 0.60 H new ATOM 0 HB1 ALA A 29 2.118 9.184 9.635 1.00 0.70 H new ATOM 0 HB2 ALA A 29 0.568 8.485 9.110 1.00 0.70 H new ATOM 0 HB3 ALA A 29 1.969 8.469 8.012 1.00 0.70 H new ATOM 436 N THR A 30 2.888 10.772 6.708 1.00 0.50 N ATOM 437 CA THR A 30 4.102 11.493 6.193 1.00 0.44 C ATOM 438 C THR A 30 3.832 12.999 6.148 1.00 0.40 C ATOM 439 O THR A 30 4.580 13.782 6.698 1.00 0.40 O ATOM 440 CB THR A 30 4.452 11.005 4.766 1.00 0.46 C ATOM 441 OG1 THR A 30 4.597 9.599 4.871 1.00 0.54 O ATOM 442 CG2 THR A 30 5.855 11.486 4.346 1.00 0.57 C ATOM 0 H THR A 30 2.615 9.952 6.167 1.00 0.50 H new ATOM 0 HA THR A 30 4.936 11.285 6.863 1.00 0.44 H new ATOM 0 HB THR A 30 3.693 11.357 4.068 1.00 0.46 H new ATOM 0 HG1 THR A 30 5.504 9.343 4.602 1.00 0.54 H new ATOM 0 HG21 THR A 30 6.076 11.129 3.340 1.00 0.57 H new ATOM 0 HG22 THR A 30 5.885 12.575 4.360 1.00 0.57 H new ATOM 0 HG23 THR A 30 6.597 11.094 5.041 1.00 0.57 H new ATOM 450 N ALA A 31 2.758 13.345 5.481 1.00 0.43 N ATOM 451 CA ALA A 31 2.371 14.786 5.361 1.00 0.43 C ATOM 452 C ALA A 31 2.377 15.441 6.734 1.00 0.41 C ATOM 453 O ALA A 31 3.079 16.411 6.944 1.00 0.45 O ATOM 454 CB ALA A 31 0.954 14.919 4.766 1.00 0.51 C ATOM 0 H ALA A 31 2.131 12.690 5.013 1.00 0.43 H new ATOM 0 HA ALA A 31 3.091 15.276 4.706 1.00 0.43 H new ATOM 0 HB1 ALA A 31 0.690 15.974 4.686 1.00 0.51 H new ATOM 0 HB2 ALA A 31 0.931 14.463 3.776 1.00 0.51 H new ATOM 0 HB3 ALA A 31 0.238 14.414 5.415 1.00 0.51 H new ATOM 460 N GLU A 32 1.588 14.869 7.613 1.00 0.43 N ATOM 461 CA GLU A 32 1.492 15.404 9.002 1.00 0.43 C ATOM 462 C GLU A 32 2.884 15.628 9.587 1.00 0.41 C ATOM 463 O GLU A 32 3.161 16.692 10.088 1.00 0.50 O ATOM 464 CB GLU A 32 0.725 14.420 9.907 1.00 0.45 C ATOM 465 CG GLU A 32 0.595 15.047 11.324 1.00 0.53 C ATOM 466 CD GLU A 32 -0.180 14.098 12.258 1.00 0.61 C ATOM 467 OE1 GLU A 32 -1.351 13.893 11.980 1.00 0.78 O ATOM 468 OE2 GLU A 32 0.449 13.635 13.198 1.00 0.82 O ATOM 0 H GLU A 32 1.006 14.053 7.424 1.00 0.43 H new ATOM 0 HA GLU A 32 0.958 16.353 8.958 1.00 0.43 H new ATOM 0 HB2 GLU A 32 -0.262 14.215 9.492 1.00 0.45 H new ATOM 0 HB3 GLU A 32 1.252 13.467 9.962 1.00 0.45 H new ATOM 0 HG2 GLU A 32 1.585 15.244 11.734 1.00 0.53 H new ATOM 0 HG3 GLU A 32 0.080 16.006 11.259 1.00 0.53 H new ATOM 475 N LYS A 33 3.724 14.631 9.500 1.00 0.35 N ATOM 476 CA LYS A 33 5.106 14.752 10.051 1.00 0.33 C ATOM 477 C LYS A 33 5.951 15.873 9.442 1.00 0.32 C ATOM 478 O LYS A 33 6.489 16.676 10.178 1.00 0.38 O ATOM 479 CB LYS A 33 5.829 13.400 9.860 1.00 0.36 C ATOM 480 CG LYS A 33 5.113 12.308 10.687 1.00 0.49 C ATOM 481 CD LYS A 33 5.778 10.946 10.419 1.00 0.62 C ATOM 482 CE LYS A 33 5.040 9.860 11.221 1.00 0.82 C ATOM 483 NZ LYS A 33 5.647 8.525 10.950 1.00 1.03 N ATOM 0 H LYS A 33 3.511 13.732 9.068 1.00 0.35 H new ATOM 0 HA LYS A 33 4.995 15.016 11.103 1.00 0.33 H new ATOM 0 HB2 LYS A 33 5.836 13.126 8.805 1.00 0.36 H new ATOM 0 HB3 LYS A 33 6.869 13.485 10.174 1.00 0.36 H new ATOM 0 HG2 LYS A 33 5.165 12.548 11.749 1.00 0.49 H new ATOM 0 HG3 LYS A 33 4.057 12.268 10.420 1.00 0.49 H new ATOM 0 HD2 LYS A 33 5.746 10.715 9.354 1.00 0.62 H new ATOM 0 HD3 LYS A 33 6.829 10.977 10.707 1.00 0.62 H new ATOM 0 HE2 LYS A 33 5.094 10.084 12.286 1.00 0.82 H new ATOM 0 HE3 LYS A 33 3.984 9.850 10.950 1.00 0.82 H new ATOM 0 HZ1 LYS A 33 5.143 7.797 11.496 1.00 1.03 H new ATOM 0 HZ2 LYS A 33 5.574 8.310 9.935 1.00 1.03 H new ATOM 0 HZ3 LYS A 33 6.649 8.536 11.230 1.00 1.03 H new ATOM 497 N VAL A 34 6.050 15.926 8.136 1.00 0.31 N ATOM 498 CA VAL A 34 6.884 17.016 7.524 1.00 0.31 C ATOM 499 C VAL A 34 6.315 18.380 7.893 1.00 0.32 C ATOM 500 O VAL A 34 7.035 19.232 8.384 1.00 0.39 O ATOM 501 CB VAL A 34 6.906 16.828 5.978 1.00 0.42 C ATOM 502 CG1 VAL A 34 7.805 17.907 5.326 1.00 0.52 C ATOM 503 CG2 VAL A 34 7.494 15.440 5.632 1.00 0.50 C ATOM 0 H VAL A 34 5.605 15.284 7.480 1.00 0.31 H new ATOM 0 HA VAL A 34 7.903 16.961 7.906 1.00 0.31 H new ATOM 0 HB VAL A 34 5.886 16.914 5.603 1.00 0.42 H new ATOM 0 HG11 VAL A 34 7.815 17.768 4.245 1.00 0.52 H new ATOM 0 HG12 VAL A 34 7.414 18.897 5.561 1.00 0.52 H new ATOM 0 HG13 VAL A 34 8.820 17.817 5.712 1.00 0.52 H new ATOM 0 HG21 VAL A 34 7.508 15.310 4.550 1.00 0.50 H new ATOM 0 HG22 VAL A 34 8.510 15.368 6.020 1.00 0.50 H new ATOM 0 HG23 VAL A 34 6.878 14.661 6.082 1.00 0.50 H new ATOM 513 N PHE A 35 5.041 18.555 7.661 1.00 0.32 N ATOM 514 CA PHE A 35 4.427 19.863 8.000 1.00 0.36 C ATOM 515 C PHE A 35 4.589 20.140 9.498 1.00 0.33 C ATOM 516 O PHE A 35 4.920 21.244 9.866 1.00 0.38 O ATOM 517 CB PHE A 35 2.938 19.856 7.643 1.00 0.44 C ATOM 518 CG PHE A 35 2.692 20.072 6.134 1.00 0.37 C ATOM 519 CD1 PHE A 35 3.317 21.104 5.448 1.00 0.38 C ATOM 520 CD2 PHE A 35 1.821 19.249 5.445 1.00 0.40 C ATOM 521 CE1 PHE A 35 3.074 21.307 4.104 1.00 0.35 C ATOM 522 CE2 PHE A 35 1.578 19.452 4.100 1.00 0.39 C ATOM 523 CZ PHE A 35 2.203 20.484 3.423 1.00 0.33 C ATOM 0 H PHE A 35 4.412 17.860 7.259 1.00 0.32 H new ATOM 0 HA PHE A 35 4.929 20.644 7.428 1.00 0.36 H new ATOM 0 HB2 PHE A 35 2.499 18.906 7.947 1.00 0.44 H new ATOM 0 HB3 PHE A 35 2.429 20.638 8.207 1.00 0.44 H new ATOM 0 HD1 PHE A 35 4.001 21.756 5.971 1.00 0.38 H new ATOM 0 HD2 PHE A 35 1.326 18.440 5.962 1.00 0.40 H new ATOM 0 HE1 PHE A 35 3.569 22.114 3.584 1.00 0.35 H new ATOM 0 HE2 PHE A 35 0.896 18.801 3.574 1.00 0.39 H new ATOM 0 HZ PHE A 35 2.010 20.643 2.372 1.00 0.33 H new ATOM 533 N LYS A 36 4.361 19.156 10.332 1.00 0.32 N ATOM 534 CA LYS A 36 4.503 19.355 11.805 1.00 0.30 C ATOM 535 C LYS A 36 5.910 19.861 12.124 1.00 0.28 C ATOM 536 O LYS A 36 6.022 20.863 12.794 1.00 0.35 O ATOM 537 CB LYS A 36 4.224 18.009 12.511 1.00 0.34 C ATOM 538 CG LYS A 36 4.299 18.175 14.050 1.00 0.46 C ATOM 539 CD LYS A 36 3.819 16.881 14.754 1.00 0.55 C ATOM 540 CE LYS A 36 4.746 15.690 14.436 1.00 0.62 C ATOM 541 NZ LYS A 36 4.245 14.470 15.130 1.00 0.83 N ATOM 0 H LYS A 36 4.080 18.216 10.052 1.00 0.32 H new ATOM 0 HA LYS A 36 3.790 20.099 12.160 1.00 0.30 H new ATOM 0 HB2 LYS A 36 3.238 17.641 12.227 1.00 0.34 H new ATOM 0 HB3 LYS A 36 4.949 17.264 12.184 1.00 0.34 H new ATOM 0 HG2 LYS A 36 5.322 18.402 14.349 1.00 0.46 H new ATOM 0 HG3 LYS A 36 3.682 19.017 14.362 1.00 0.46 H new ATOM 0 HD2 LYS A 36 3.787 17.042 15.832 1.00 0.55 H new ATOM 0 HD3 LYS A 36 2.803 16.648 14.436 1.00 0.55 H new ATOM 0 HE2 LYS A 36 4.781 15.520 13.360 1.00 0.62 H new ATOM 0 HE3 LYS A 36 5.764 15.912 14.757 1.00 0.62 H new ATOM 0 HZ1 LYS A 36 4.870 13.667 14.915 1.00 0.83 H new ATOM 0 HZ2 LYS A 36 4.233 14.635 16.157 1.00 0.83 H new ATOM 0 HZ3 LYS A 36 3.281 14.255 14.803 1.00 0.83 H new ATOM 555 N GLN A 37 6.937 19.183 11.657 1.00 0.27 N ATOM 556 CA GLN A 37 8.333 19.656 11.946 1.00 0.28 C ATOM 557 C GLN A 37 8.424 21.149 11.590 1.00 0.28 C ATOM 558 O GLN A 37 8.815 21.961 12.401 1.00 0.34 O ATOM 559 CB GLN A 37 9.326 18.824 11.106 1.00 0.31 C ATOM 560 CG GLN A 37 10.790 19.313 11.308 1.00 0.43 C ATOM 561 CD GLN A 37 11.227 19.230 12.783 1.00 0.51 C ATOM 562 OE1 GLN A 37 10.794 19.986 13.633 1.00 0.56 O ATOM 563 NE2 GLN A 37 12.087 18.313 13.132 1.00 0.70 N ATOM 0 H GLN A 37 6.871 18.334 11.096 1.00 0.27 H new ATOM 0 HA GLN A 37 8.580 19.528 13.000 1.00 0.28 H new ATOM 0 HB2 GLN A 37 9.250 17.773 11.385 1.00 0.31 H new ATOM 0 HB3 GLN A 37 9.060 18.893 10.051 1.00 0.31 H new ATOM 0 HG2 GLN A 37 11.461 18.710 10.696 1.00 0.43 H new ATOM 0 HG3 GLN A 37 10.880 20.342 10.960 1.00 0.43 H new ATOM 0 HE21 GLN A 37 12.460 17.671 12.433 1.00 0.70 H new ATOM 0 HE22 GLN A 37 12.386 18.238 14.104 1.00 0.70 H new ATOM 572 N TYR A 38 8.054 21.454 10.373 1.00 0.28 N ATOM 573 CA TYR A 38 8.074 22.867 9.867 1.00 0.32 C ATOM 574 C TYR A 38 7.323 23.807 10.847 1.00 0.34 C ATOM 575 O TYR A 38 7.858 24.787 11.324 1.00 0.48 O ATOM 576 CB TYR A 38 7.436 22.795 8.460 1.00 0.37 C ATOM 577 CG TYR A 38 6.953 24.140 7.897 1.00 0.27 C ATOM 578 CD1 TYR A 38 7.814 25.200 7.670 1.00 0.35 C ATOM 579 CD2 TYR A 38 5.611 24.283 7.593 1.00 0.43 C ATOM 580 CE1 TYR A 38 7.331 26.387 7.144 1.00 0.49 C ATOM 581 CE2 TYR A 38 5.135 25.461 7.070 1.00 0.52 C ATOM 582 CZ TYR A 38 5.986 26.518 6.840 1.00 0.53 C ATOM 583 OH TYR A 38 5.470 27.676 6.298 1.00 0.78 O ATOM 0 H TYR A 38 7.731 20.769 9.690 1.00 0.28 H new ATOM 0 HA TYR A 38 9.077 23.288 9.802 1.00 0.32 H new ATOM 0 HB2 TYR A 38 8.163 22.369 7.769 1.00 0.37 H new ATOM 0 HB3 TYR A 38 6.590 22.108 8.496 1.00 0.37 H new ATOM 0 HD1 TYR A 38 8.864 25.101 7.903 1.00 0.35 H new ATOM 0 HD2 TYR A 38 4.932 23.462 7.768 1.00 0.43 H new ATOM 0 HE1 TYR A 38 8.005 27.213 6.970 1.00 0.49 H new ATOM 0 HE2 TYR A 38 4.085 25.558 6.838 1.00 0.52 H new ATOM 0 HH TYR A 38 4.506 27.569 6.156 1.00 0.78 H new ATOM 593 N ALA A 39 6.093 23.470 11.126 1.00 0.36 N ATOM 594 CA ALA A 39 5.240 24.275 12.055 1.00 0.39 C ATOM 595 C ALA A 39 5.834 24.365 13.463 1.00 0.34 C ATOM 596 O ALA A 39 5.615 25.343 14.145 1.00 0.40 O ATOM 597 CB ALA A 39 3.849 23.633 12.113 1.00 0.46 C ATOM 0 H ALA A 39 5.629 22.648 10.739 1.00 0.36 H new ATOM 0 HA ALA A 39 5.182 25.294 11.673 1.00 0.39 H new ATOM 0 HB1 ALA A 39 3.211 24.206 12.786 1.00 0.46 H new ATOM 0 HB2 ALA A 39 3.410 23.626 11.115 1.00 0.46 H new ATOM 0 HB3 ALA A 39 3.935 22.610 12.479 1.00 0.46 H new ATOM 603 N ASN A 40 6.558 23.350 13.862 1.00 0.42 N ATOM 604 CA ASN A 40 7.190 23.339 15.217 1.00 0.39 C ATOM 605 C ASN A 40 8.309 24.378 15.157 1.00 0.37 C ATOM 606 O ASN A 40 8.341 25.285 15.967 1.00 0.43 O ATOM 607 CB ASN A 40 7.731 21.916 15.491 1.00 0.43 C ATOM 608 CG ASN A 40 8.511 21.876 16.807 1.00 0.66 C ATOM 609 OD1 ASN A 40 8.018 22.231 17.860 1.00 0.98 O ATOM 610 ND2 ASN A 40 9.740 21.440 16.780 1.00 0.84 N ATOM 0 H ASN A 40 6.740 22.519 13.300 1.00 0.42 H new ATOM 0 HA ASN A 40 6.498 23.583 16.023 1.00 0.39 H new ATOM 0 HB2 ASN A 40 6.903 21.209 15.532 1.00 0.43 H new ATOM 0 HB3 ASN A 40 8.377 21.603 14.670 1.00 0.43 H new ATOM 0 HD21 ASN A 40 10.285 21.397 17.641 1.00 0.84 H new ATOM 0 HD22 ASN A 40 10.156 21.142 15.898 1.00 0.84 H new ATOM 617 N ASP A 41 9.184 24.194 14.196 1.00 0.35 N ATOM 618 CA ASP A 41 10.345 25.107 13.961 1.00 0.38 C ATOM 619 C ASP A 41 9.872 26.554 14.145 1.00 0.42 C ATOM 620 O ASP A 41 10.459 27.332 14.871 1.00 0.56 O ATOM 621 CB ASP A 41 10.851 24.873 12.538 1.00 0.42 C ATOM 622 CG ASP A 41 12.074 25.754 12.235 1.00 0.51 C ATOM 623 OD1 ASP A 41 13.091 25.520 12.869 1.00 0.65 O ATOM 624 OD2 ASP A 41 11.920 26.616 11.385 1.00 0.60 O ATOM 0 H ASP A 41 9.136 23.415 13.539 1.00 0.35 H new ATOM 0 HA ASP A 41 11.155 24.913 14.664 1.00 0.38 H new ATOM 0 HB2 ASP A 41 11.114 23.823 12.410 1.00 0.42 H new ATOM 0 HB3 ASP A 41 10.056 25.091 11.825 1.00 0.42 H new ATOM 629 N ASN A 42 8.799 26.837 13.448 1.00 0.44 N ATOM 630 CA ASN A 42 8.172 28.193 13.492 1.00 0.52 C ATOM 631 C ASN A 42 7.633 28.503 14.913 1.00 0.49 C ATOM 632 O ASN A 42 8.059 29.465 15.523 1.00 0.62 O ATOM 633 CB ASN A 42 7.042 28.217 12.453 1.00 0.57 C ATOM 634 CG ASN A 42 6.480 29.639 12.316 1.00 0.69 C ATOM 635 OD1 ASN A 42 7.176 30.561 11.940 1.00 0.88 O ATOM 636 ND2 ASN A 42 5.229 29.859 12.609 1.00 0.70 N ATOM 0 H ASN A 42 8.323 26.172 12.839 1.00 0.44 H new ATOM 0 HA ASN A 42 8.909 28.961 13.259 1.00 0.52 H new ATOM 0 HB2 ASN A 42 7.416 27.871 11.489 1.00 0.57 H new ATOM 0 HB3 ASN A 42 6.249 27.531 12.751 1.00 0.57 H new ATOM 0 HD21 ASN A 42 4.842 30.799 12.522 1.00 0.70 H new ATOM 0 HD22 ASN A 42 4.637 29.091 12.926 1.00 0.70 H new ATOM 643 N GLY A 43 6.722 27.686 15.392 1.00 0.42 N ATOM 644 CA GLY A 43 6.115 27.864 16.752 1.00 0.47 C ATOM 645 C GLY A 43 4.598 28.092 16.681 1.00 0.48 C ATOM 646 O GLY A 43 4.072 28.946 17.370 1.00 0.61 O ATOM 0 H GLY A 43 6.364 26.879 14.880 1.00 0.42 H new ATOM 0 HA2 GLY A 43 6.321 26.982 17.359 1.00 0.47 H new ATOM 0 HA3 GLY A 43 6.586 28.711 17.251 1.00 0.47 H new ATOM 650 N VAL A 44 3.945 27.319 15.849 1.00 0.43 N ATOM 651 CA VAL A 44 2.456 27.422 15.670 1.00 0.49 C ATOM 652 C VAL A 44 1.787 26.040 15.798 1.00 0.50 C ATOM 653 O VAL A 44 1.456 25.413 14.811 1.00 0.64 O ATOM 654 CB VAL A 44 2.179 28.071 14.271 1.00 0.57 C ATOM 655 CG1 VAL A 44 2.553 29.566 14.317 1.00 0.64 C ATOM 656 CG2 VAL A 44 2.974 27.369 13.138 1.00 0.57 C ATOM 0 H VAL A 44 4.388 26.604 15.272 1.00 0.43 H new ATOM 0 HA VAL A 44 2.026 28.047 16.453 1.00 0.49 H new ATOM 0 HB VAL A 44 1.118 27.954 14.052 1.00 0.57 H new ATOM 0 HG11 VAL A 44 2.361 30.019 13.344 1.00 0.64 H new ATOM 0 HG12 VAL A 44 1.953 30.068 15.076 1.00 0.64 H new ATOM 0 HG13 VAL A 44 3.610 29.669 14.563 1.00 0.64 H new ATOM 0 HG21 VAL A 44 2.752 27.851 12.186 1.00 0.57 H new ATOM 0 HG22 VAL A 44 4.042 27.444 13.343 1.00 0.57 H new ATOM 0 HG23 VAL A 44 2.687 26.319 13.089 1.00 0.57 H new ATOM 666 N ASP A 45 1.608 25.593 17.016 1.00 0.50 N ATOM 667 CA ASP A 45 0.970 24.252 17.256 1.00 0.54 C ATOM 668 C ASP A 45 -0.190 24.247 18.285 1.00 0.51 C ATOM 669 O ASP A 45 0.001 23.883 19.430 1.00 0.68 O ATOM 670 CB ASP A 45 2.116 23.304 17.686 1.00 0.68 C ATOM 671 CG ASP A 45 3.222 23.335 16.605 1.00 0.72 C ATOM 672 OD1 ASP A 45 2.979 22.792 15.537 1.00 0.82 O ATOM 673 OD2 ASP A 45 4.250 23.914 16.912 1.00 0.77 O ATOM 0 H ASP A 45 1.876 26.098 17.861 1.00 0.50 H new ATOM 0 HA ASP A 45 0.481 23.928 16.337 1.00 0.54 H new ATOM 0 HB2 ASP A 45 2.521 23.614 18.649 1.00 0.68 H new ATOM 0 HB3 ASP A 45 1.739 22.289 17.811 1.00 0.68 H new ATOM 678 N GLY A 46 -1.360 24.653 17.846 1.00 0.37 N ATOM 679 CA GLY A 46 -2.577 24.696 18.735 1.00 0.39 C ATOM 680 C GLY A 46 -3.637 23.716 18.191 1.00 0.37 C ATOM 681 O GLY A 46 -4.055 22.791 18.860 1.00 0.51 O ATOM 0 H GLY A 46 -1.530 24.964 16.889 1.00 0.37 H new ATOM 0 HA2 GLY A 46 -2.306 24.427 19.756 1.00 0.39 H new ATOM 0 HA3 GLY A 46 -2.982 25.707 18.768 1.00 0.39 H new ATOM 685 N GLU A 47 -4.023 23.987 16.973 1.00 0.29 N ATOM 686 CA GLU A 47 -5.033 23.201 16.197 1.00 0.36 C ATOM 687 C GLU A 47 -4.156 22.747 15.035 1.00 0.30 C ATOM 688 O GLU A 47 -3.601 23.600 14.376 1.00 0.38 O ATOM 689 CB GLU A 47 -6.164 24.165 15.758 1.00 0.44 C ATOM 690 CG GLU A 47 -7.180 23.496 14.792 1.00 0.59 C ATOM 691 CD GLU A 47 -6.512 23.107 13.452 1.00 0.53 C ATOM 692 OE1 GLU A 47 -6.086 24.016 12.753 1.00 0.74 O ATOM 693 OE2 GLU A 47 -6.467 21.911 13.211 1.00 0.59 O ATOM 0 H GLU A 47 -3.651 24.779 16.449 1.00 0.29 H new ATOM 0 HA GLU A 47 -5.536 22.379 16.707 1.00 0.36 H new ATOM 0 HB2 GLU A 47 -6.692 24.526 16.641 1.00 0.44 H new ATOM 0 HB3 GLU A 47 -5.725 25.036 15.271 1.00 0.44 H new ATOM 0 HG2 GLU A 47 -7.601 22.607 15.262 1.00 0.59 H new ATOM 0 HG3 GLU A 47 -8.008 24.179 14.603 1.00 0.59 H new ATOM 700 N TRP A 48 -4.034 21.467 14.797 1.00 0.32 N ATOM 701 CA TRP A 48 -3.162 21.013 13.665 1.00 0.27 C ATOM 702 C TRP A 48 -3.761 19.775 12.959 1.00 0.27 C ATOM 703 O TRP A 48 -3.407 18.653 13.269 1.00 0.34 O ATOM 704 CB TRP A 48 -1.858 20.734 14.299 1.00 0.31 C ATOM 705 CG TRP A 48 -0.600 20.980 13.462 1.00 0.28 C ATOM 706 CD1 TRP A 48 0.587 21.064 14.096 1.00 0.38 C ATOM 707 CD2 TRP A 48 -0.408 21.149 12.132 1.00 0.24 C ATOM 708 NE1 TRP A 48 1.447 21.282 13.128 1.00 0.39 N ATOM 709 CE2 TRP A 48 0.943 21.349 11.908 1.00 0.29 C ATOM 710 CE3 TRP A 48 -1.265 21.164 11.051 1.00 0.26 C ATOM 711 CZ2 TRP A 48 1.426 21.557 10.639 1.00 0.29 C ATOM 712 CZ3 TRP A 48 -0.783 21.370 9.782 1.00 0.28 C ATOM 713 CH2 TRP A 48 0.557 21.566 9.577 1.00 0.27 C ATOM 0 H TRP A 48 -4.491 20.724 15.326 1.00 0.32 H new ATOM 0 HA TRP A 48 -3.069 21.758 12.875 1.00 0.27 H new ATOM 0 HB2 TRP A 48 -1.786 21.341 15.202 1.00 0.31 H new ATOM 0 HB3 TRP A 48 -1.854 19.691 14.615 1.00 0.31 H new ATOM 0 HD1 TRP A 48 0.784 20.973 15.154 1.00 0.38 H new ATOM 0 HE1 TRP A 48 2.445 21.393 13.307 1.00 0.39 H new ATOM 0 HE3 TRP A 48 -2.323 21.013 11.204 1.00 0.26 H new ATOM 0 HZ2 TRP A 48 2.483 21.712 10.478 1.00 0.29 H new ATOM 0 HZ3 TRP A 48 -1.463 21.378 8.943 1.00 0.28 H new ATOM 0 HH2 TRP A 48 0.931 21.728 8.577 1.00 0.27 H new ATOM 724 N THR A 49 -4.651 20.001 12.035 1.00 0.29 N ATOM 725 CA THR A 49 -5.287 18.842 11.306 1.00 0.30 C ATOM 726 C THR A 49 -5.508 19.153 9.841 1.00 0.30 C ATOM 727 O THR A 49 -5.080 20.184 9.399 1.00 0.43 O ATOM 728 CB THR A 49 -6.642 18.476 11.938 1.00 0.32 C ATOM 729 OG1 THR A 49 -6.598 18.904 13.292 1.00 0.42 O ATOM 730 CG2 THR A 49 -6.644 16.950 12.071 1.00 0.47 C ATOM 0 H THR A 49 -4.971 20.926 11.747 1.00 0.29 H new ATOM 0 HA THR A 49 -4.597 18.003 11.391 1.00 0.30 H new ATOM 0 HB THR A 49 -7.471 18.892 11.365 1.00 0.32 H new ATOM 0 HG1 THR A 49 -6.714 19.876 13.332 1.00 0.42 H new ATOM 0 HG21 THR A 49 -7.584 16.625 12.516 1.00 0.47 H new ATOM 0 HG22 THR A 49 -6.534 16.499 11.085 1.00 0.47 H new ATOM 0 HG23 THR A 49 -5.815 16.639 12.707 1.00 0.47 H new ATOM 738 N TYR A 50 -6.171 18.284 9.122 1.00 0.30 N ATOM 739 CA TYR A 50 -6.421 18.519 7.661 1.00 0.32 C ATOM 740 C TYR A 50 -7.869 18.898 7.283 1.00 0.28 C ATOM 741 O TYR A 50 -8.805 18.554 7.980 1.00 0.34 O ATOM 742 CB TYR A 50 -5.928 17.212 6.961 1.00 0.36 C ATOM 743 CG TYR A 50 -7.077 16.414 6.330 1.00 0.33 C ATOM 744 CD1 TYR A 50 -7.931 15.709 7.156 1.00 0.40 C ATOM 745 CD2 TYR A 50 -7.283 16.391 4.964 1.00 0.35 C ATOM 746 CE1 TYR A 50 -8.976 14.989 6.628 1.00 0.43 C ATOM 747 CE2 TYR A 50 -8.330 15.668 4.436 1.00 0.38 C ATOM 748 CZ TYR A 50 -9.183 14.962 5.265 1.00 0.40 C ATOM 749 OH TYR A 50 -10.233 14.238 4.746 1.00 0.45 O ATOM 0 H TYR A 50 -6.555 17.412 9.485 1.00 0.30 H new ATOM 0 HA TYR A 50 -5.881 19.405 7.328 1.00 0.32 H new ATOM 0 HB2 TYR A 50 -5.202 17.469 6.190 1.00 0.36 H new ATOM 0 HB3 TYR A 50 -5.412 16.586 7.689 1.00 0.36 H new ATOM 0 HD1 TYR A 50 -7.776 15.724 8.225 1.00 0.40 H new ATOM 0 HD2 TYR A 50 -6.623 16.940 4.310 1.00 0.35 H new ATOM 0 HE1 TYR A 50 -9.638 14.442 7.283 1.00 0.43 H new ATOM 0 HE2 TYR A 50 -8.486 15.652 3.367 1.00 0.38 H new ATOM 0 HH TYR A 50 -10.239 14.325 3.770 1.00 0.45 H new ATOM 759 N ASP A 51 -7.985 19.607 6.176 1.00 0.25 N ATOM 760 CA ASP A 51 -9.328 20.061 5.678 1.00 0.24 C ATOM 761 C ASP A 51 -9.454 20.258 4.175 1.00 0.21 C ATOM 762 O ASP A 51 -9.504 21.358 3.654 1.00 0.25 O ATOM 763 CB ASP A 51 -9.627 21.335 6.383 1.00 0.28 C ATOM 764 CG ASP A 51 -11.137 21.651 6.423 1.00 0.34 C ATOM 765 OD1 ASP A 51 -11.686 21.902 5.362 1.00 0.59 O ATOM 766 OD2 ASP A 51 -11.659 21.622 7.526 1.00 0.46 O ATOM 0 H ASP A 51 -7.198 19.892 5.593 1.00 0.25 H new ATOM 0 HA ASP A 51 -10.039 19.263 5.891 1.00 0.24 H new ATOM 0 HB2 ASP A 51 -9.244 21.281 7.402 1.00 0.28 H new ATOM 0 HB3 ASP A 51 -9.102 22.152 5.888 1.00 0.28 H new ATOM 829 N THR A 56 -5.465 18.826 2.154 1.00 0.23 N ATOM 830 CA THR A 56 -5.123 20.204 2.685 1.00 0.25 C ATOM 831 C THR A 56 -4.836 19.967 4.140 1.00 0.27 C ATOM 832 O THR A 56 -5.545 19.217 4.779 1.00 0.43 O ATOM 833 CB THR A 56 -6.287 21.253 2.688 1.00 0.26 C ATOM 834 OG1 THR A 56 -6.698 21.405 1.337 1.00 0.31 O ATOM 835 CG2 THR A 56 -5.754 22.663 3.032 1.00 0.40 C ATOM 0 HA THR A 56 -4.332 20.608 2.054 1.00 0.25 H new ATOM 0 HB THR A 56 -7.052 20.918 3.388 1.00 0.26 H new ATOM 0 HG1 THR A 56 -6.414 20.623 0.819 1.00 0.31 H new ATOM 0 HG21 THR A 56 -6.579 23.375 3.028 1.00 0.40 H new ATOM 0 HG22 THR A 56 -5.293 22.647 4.020 1.00 0.40 H new ATOM 0 HG23 THR A 56 -5.013 22.963 2.291 1.00 0.40 H new ATOM 843 N PHE A 57 -3.813 20.608 4.623 1.00 0.26 N ATOM 844 CA PHE A 57 -3.453 20.445 6.044 1.00 0.25 C ATOM 845 C PHE A 57 -3.556 21.876 6.556 1.00 0.23 C ATOM 846 O PHE A 57 -3.255 22.823 5.859 1.00 0.28 O ATOM 847 CB PHE A 57 -2.047 19.877 6.118 1.00 0.24 C ATOM 848 CG PHE A 57 -2.052 18.725 7.142 1.00 0.26 C ATOM 849 CD1 PHE A 57 -2.475 18.905 8.444 1.00 0.28 C ATOM 850 CD2 PHE A 57 -1.646 17.464 6.739 1.00 0.35 C ATOM 851 CE1 PHE A 57 -2.494 17.847 9.326 1.00 0.33 C ATOM 852 CE2 PHE A 57 -1.666 16.404 7.620 1.00 0.40 C ATOM 853 CZ PHE A 57 -2.093 16.596 8.915 1.00 0.38 C ATOM 0 H PHE A 57 -3.213 21.238 4.090 1.00 0.26 H new ATOM 0 HA PHE A 57 -4.072 19.764 6.627 1.00 0.25 H new ATOM 0 HB2 PHE A 57 -1.730 19.516 5.140 1.00 0.24 H new ATOM 0 HB3 PHE A 57 -1.339 20.650 6.417 1.00 0.24 H new ATOM 0 HD1 PHE A 57 -2.793 19.883 8.773 1.00 0.28 H new ATOM 0 HD2 PHE A 57 -1.310 17.309 5.724 1.00 0.35 H new ATOM 0 HE1 PHE A 57 -2.824 17.999 10.343 1.00 0.33 H new ATOM 0 HE2 PHE A 57 -1.347 15.425 7.295 1.00 0.40 H new ATOM 0 HZ PHE A 57 -2.113 15.767 9.607 1.00 0.38 H new ATOM 863 N THR A 58 -3.984 22.011 7.768 1.00 0.26 N ATOM 864 CA THR A 58 -4.132 23.359 8.370 1.00 0.31 C ATOM 865 C THR A 58 -3.728 23.365 9.813 1.00 0.28 C ATOM 866 O THR A 58 -3.974 22.439 10.561 1.00 0.35 O ATOM 867 CB THR A 58 -5.554 23.827 8.380 1.00 0.41 C ATOM 868 OG1 THR A 58 -6.122 23.415 7.144 1.00 0.53 O ATOM 869 CG2 THR A 58 -5.662 25.362 8.362 1.00 0.51 C ATOM 0 H THR A 58 -4.242 21.236 8.379 1.00 0.26 H new ATOM 0 HA THR A 58 -3.501 24.002 7.757 1.00 0.31 H new ATOM 0 HB THR A 58 -6.037 23.430 9.273 1.00 0.41 H new ATOM 0 HG1 THR A 58 -7.059 23.699 7.104 1.00 0.53 H new ATOM 0 HG21 THR A 58 -6.712 25.653 8.370 1.00 0.51 H new ATOM 0 HG22 THR A 58 -5.165 25.772 9.241 1.00 0.51 H new ATOM 0 HG23 THR A 58 -5.185 25.750 7.462 1.00 0.51 H new ATOM 877 N VAL A 59 -3.127 24.460 10.127 1.00 0.30 N ATOM 878 CA VAL A 59 -2.653 24.688 11.494 1.00 0.30 C ATOM 879 C VAL A 59 -3.156 26.077 11.873 1.00 0.31 C ATOM 880 O VAL A 59 -3.060 27.037 11.134 1.00 0.47 O ATOM 881 CB VAL A 59 -1.155 24.556 11.429 1.00 0.30 C ATOM 882 CG1 VAL A 59 -0.593 25.481 10.415 1.00 0.40 C ATOM 883 CG2 VAL A 59 -0.491 24.728 12.795 1.00 0.38 C ATOM 0 H VAL A 59 -2.941 25.223 9.476 1.00 0.30 H new ATOM 0 HA VAL A 59 -3.009 23.992 12.253 1.00 0.30 H new ATOM 0 HB VAL A 59 -0.930 23.537 11.116 1.00 0.30 H new ATOM 0 HG11 VAL A 59 0.491 25.371 10.383 1.00 0.40 H new ATOM 0 HG12 VAL A 59 -1.011 25.245 9.436 1.00 0.40 H new ATOM 0 HG13 VAL A 59 -0.846 26.508 10.680 1.00 0.40 H new ATOM 0 HG21 VAL A 59 0.589 24.623 12.690 1.00 0.38 H new ATOM 0 HG22 VAL A 59 -0.723 25.717 13.190 1.00 0.38 H new ATOM 0 HG23 VAL A 59 -0.865 23.967 13.480 1.00 0.38 H new ATOM 893 N THR A 60 -3.700 26.121 13.043 1.00 0.29 N ATOM 894 CA THR A 60 -4.254 27.394 13.600 1.00 0.28 C ATOM 895 C THR A 60 -3.902 27.416 15.083 1.00 0.27 C ATOM 896 O THR A 60 -3.541 26.391 15.620 1.00 0.33 O ATOM 897 CB THR A 60 -5.792 27.394 13.385 1.00 0.37 C ATOM 898 OG1 THR A 60 -5.970 27.348 11.973 1.00 0.52 O ATOM 899 CG2 THR A 60 -6.457 28.722 13.787 1.00 0.51 C ATOM 0 H THR A 60 -3.792 25.314 13.660 1.00 0.29 H new ATOM 0 HA THR A 60 -3.843 28.278 13.112 1.00 0.28 H new ATOM 0 HB THR A 60 -6.218 26.577 13.967 1.00 0.37 H new ATOM 0 HG1 THR A 60 -6.927 27.344 11.764 1.00 0.52 H new ATOM 0 HG21 THR A 60 -7.531 28.658 13.613 1.00 0.51 H new ATOM 0 HG22 THR A 60 -6.271 28.917 14.843 1.00 0.51 H new ATOM 0 HG23 THR A 60 -6.040 29.533 13.190 1.00 0.51 H new