USER MOD reduce.3.24.130724 H: found=0, std=0, add=328, rem=0, adj=16 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 38 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 42 ASN : amide:sc= -0.449 K(o=-0.45,f=-2.6!) USER MOD Single : A 6 THR OG1 : rot 35:sc= 0.302 USER MOD Single : A 7 THR OG1 : rot 34:sc= 0.462 USER MOD Single : A 8 TYR OH : rot 180:sc= -0.0414 USER MOD Single : A 9 LYS NZ :NH3+ -162:sc= -0.0378 (180deg=-0.351) USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=0.3) 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 120:sc=-0.00975 USER MOD Single : A 30 THR OG1 : rot -130:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ 161:sc= -0.751 (180deg=-1.13) USER MOD Single : A 36 LYS NZ :NH3+ -163:sc= -0.0217 (180deg=-0.46) USER MOD Single : A 37 GLN : amide:sc= -0.295 X(o=-0.3,f=-0.3) USER MOD Single : A 40 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 49 THR OG1 : rot 180:sc= -0.128 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 56 THR OG1 : rot 41:sc= 0.298 USER MOD Single : A 58 THR OG1 : rot 51:sc= 0.153 USER MOD Single : A 60 THR OG1 : rot 138:sc=-0.00394 USER MOD ----------------------------------------------------------------- ATOM 76 N THR A 6 4.856 12.089 -3.282 1.00 0.49 N ATOM 77 CA THR A 6 3.654 12.823 -3.786 1.00 0.52 C ATOM 78 C THR A 6 3.617 14.164 -3.048 1.00 0.39 C ATOM 79 O THR A 6 4.291 14.329 -2.050 1.00 0.37 O ATOM 80 CB THR A 6 2.395 11.981 -3.474 1.00 0.60 C ATOM 81 OG1 THR A 6 2.630 10.745 -4.139 1.00 0.76 O ATOM 82 CG2 THR A 6 1.122 12.550 -4.141 1.00 0.74 C ATOM 0 HA THR A 6 3.691 12.991 -4.862 1.00 0.52 H new ATOM 0 HB THR A 6 2.242 11.938 -2.396 1.00 0.60 H new ATOM 0 HG1 THR A 6 3.585 10.528 -4.098 1.00 0.76 H new ATOM 0 HG21 THR A 6 0.268 11.921 -3.890 1.00 0.74 H new ATOM 0 HG22 THR A 6 0.945 13.564 -3.782 1.00 0.74 H new ATOM 0 HG23 THR A 6 1.254 12.567 -5.223 1.00 0.74 H new ATOM 90 N THR A 7 2.834 15.087 -3.538 1.00 0.39 N ATOM 91 CA THR A 7 2.750 16.420 -2.868 1.00 0.32 C ATOM 92 C THR A 7 1.395 16.571 -2.169 1.00 0.27 C ATOM 93 O THR A 7 0.393 16.056 -2.627 1.00 0.36 O ATOM 94 CB THR A 7 2.941 17.512 -3.948 1.00 0.47 C ATOM 95 OG1 THR A 7 2.922 18.745 -3.238 1.00 0.53 O ATOM 96 CG2 THR A 7 1.755 17.612 -4.935 1.00 0.55 C ATOM 0 H THR A 7 2.251 14.978 -4.368 1.00 0.39 H new ATOM 0 HA THR A 7 3.526 16.517 -2.108 1.00 0.32 H new ATOM 0 HB THR A 7 3.848 17.286 -4.508 1.00 0.47 H new ATOM 0 HG1 THR A 7 3.322 18.619 -2.352 1.00 0.53 H new ATOM 0 HG21 THR A 7 1.954 18.397 -5.665 1.00 0.55 H new ATOM 0 HG22 THR A 7 1.629 16.660 -5.451 1.00 0.55 H new ATOM 0 HG23 THR A 7 0.844 17.850 -4.386 1.00 0.55 H new ATOM 104 N TYR A 8 1.427 17.280 -1.070 1.00 0.25 N ATOM 105 CA TYR A 8 0.191 17.528 -0.267 1.00 0.28 C ATOM 106 C TYR A 8 0.148 19.029 -0.043 1.00 0.30 C ATOM 107 O TYR A 8 1.142 19.708 -0.219 1.00 0.40 O ATOM 108 CB TYR A 8 0.288 16.789 1.054 1.00 0.34 C ATOM 109 CG TYR A 8 -1.091 16.343 1.576 1.00 0.40 C ATOM 110 CD1 TYR A 8 -1.929 17.171 2.298 1.00 0.41 C ATOM 111 CD2 TYR A 8 -1.508 15.051 1.303 1.00 0.64 C ATOM 112 CE1 TYR A 8 -3.159 16.710 2.736 1.00 0.52 C ATOM 113 CE2 TYR A 8 -2.732 14.595 1.739 1.00 0.76 C ATOM 114 CZ TYR A 8 -3.569 15.419 2.457 1.00 0.66 C ATOM 115 OH TYR A 8 -4.791 14.928 2.876 1.00 0.85 O ATOM 0 H TYR A 8 2.272 17.705 -0.688 1.00 0.25 H new ATOM 0 HA TYR A 8 -0.710 17.177 -0.770 1.00 0.28 H new ATOM 0 HB2 TYR A 8 0.928 15.915 0.933 1.00 0.34 H new ATOM 0 HB3 TYR A 8 0.764 17.433 1.794 1.00 0.34 H new ATOM 0 HD1 TYR A 8 -1.623 18.182 2.522 1.00 0.41 H new ATOM 0 HD2 TYR A 8 -0.864 14.392 0.740 1.00 0.64 H new ATOM 0 HE1 TYR A 8 -3.805 17.365 3.301 1.00 0.52 H new ATOM 0 HE2 TYR A 8 -3.038 13.583 1.516 1.00 0.76 H new ATOM 0 HH TYR A 8 -4.890 14.000 2.578 1.00 0.85 H new ATOM 125 N LYS A 9 -1.001 19.491 0.359 1.00 0.29 N ATOM 126 CA LYS A 9 -1.166 20.960 0.605 1.00 0.29 C ATOM 127 C LYS A 9 -1.634 21.245 2.031 1.00 0.30 C ATOM 128 O LYS A 9 -2.373 20.474 2.603 1.00 0.40 O ATOM 129 CB LYS A 9 -2.176 21.478 -0.445 1.00 0.38 C ATOM 130 CG LYS A 9 -2.381 23.004 -0.326 1.00 0.47 C ATOM 131 CD LYS A 9 -3.212 23.488 -1.538 1.00 0.68 C ATOM 132 CE LYS A 9 -3.486 24.995 -1.404 1.00 0.93 C ATOM 133 NZ LYS A 9 -4.387 25.250 -0.242 1.00 1.11 N ATOM 0 H LYS A 9 -1.832 18.924 0.529 1.00 0.29 H new ATOM 0 HA LYS A 9 -0.211 21.476 0.504 1.00 0.29 H new ATOM 0 HB2 LYS A 9 -1.820 21.234 -1.446 1.00 0.38 H new ATOM 0 HB3 LYS A 9 -3.131 20.970 -0.314 1.00 0.38 H new ATOM 0 HG2 LYS A 9 -2.894 23.245 0.605 1.00 0.47 H new ATOM 0 HG3 LYS A 9 -1.418 23.514 -0.300 1.00 0.47 H new ATOM 0 HD2 LYS A 9 -2.674 23.286 -2.465 1.00 0.68 H new ATOM 0 HD3 LYS A 9 -4.153 22.940 -1.589 1.00 0.68 H new ATOM 0 HE2 LYS A 9 -2.547 25.533 -1.271 1.00 0.93 H new ATOM 0 HE3 LYS A 9 -3.943 25.372 -2.319 1.00 0.93 H new ATOM 0 HZ1 LYS A 9 -4.809 26.196 -0.331 1.00 1.11 H new ATOM 0 HZ2 LYS A 9 -5.141 24.534 -0.224 1.00 1.11 H new ATOM 0 HZ3 LYS A 9 -3.839 25.197 0.640 1.00 1.11 H new ATOM 147 N LEU A 10 -1.170 22.353 2.548 1.00 0.27 N ATOM 148 CA LEU A 10 -1.518 22.805 3.936 1.00 0.30 C ATOM 149 C LEU A 10 -1.891 24.291 3.985 1.00 0.32 C ATOM 150 O LEU A 10 -1.271 25.094 3.322 1.00 0.44 O ATOM 151 CB LEU A 10 -0.295 22.570 4.849 1.00 0.32 C ATOM 152 CG LEU A 10 -0.333 23.385 6.192 1.00 0.36 C ATOM 153 CD1 LEU A 10 -1.417 22.854 7.127 1.00 0.34 C ATOM 154 CD2 LEU A 10 1.033 23.334 6.881 1.00 0.44 C ATOM 0 H LEU A 10 -0.543 22.986 2.051 1.00 0.27 H new ATOM 0 HA LEU A 10 -2.383 22.233 4.271 1.00 0.30 H new ATOM 0 HB2 LEU A 10 -0.228 21.507 5.083 1.00 0.32 H new ATOM 0 HB3 LEU A 10 0.610 22.834 4.302 1.00 0.32 H new ATOM 0 HG LEU A 10 -0.571 24.421 5.953 1.00 0.36 H new ATOM 0 HD11 LEU A 10 -1.420 23.437 8.048 1.00 0.34 H new ATOM 0 HD12 LEU A 10 -2.389 22.937 6.641 1.00 0.34 H new ATOM 0 HD13 LEU A 10 -1.216 21.808 7.360 1.00 0.34 H new ATOM 0 HD21 LEU A 10 0.993 23.902 7.810 1.00 0.44 H new ATOM 0 HD22 LEU A 10 1.292 22.298 7.100 1.00 0.44 H new ATOM 0 HD23 LEU A 10 1.788 23.765 6.224 1.00 0.44 H new ATOM 166 N VAL A 11 -2.880 24.599 4.783 1.00 0.26 N ATOM 167 CA VAL A 11 -3.331 26.014 4.942 1.00 0.29 C ATOM 168 C VAL A 11 -3.041 26.308 6.415 1.00 0.25 C ATOM 169 O VAL A 11 -3.178 25.462 7.277 1.00 0.28 O ATOM 170 CB VAL A 11 -4.839 26.175 4.717 1.00 0.38 C ATOM 171 CG1 VAL A 11 -5.188 27.680 4.630 1.00 0.53 C ATOM 172 CG2 VAL A 11 -5.250 25.499 3.408 1.00 0.61 C ATOM 0 H VAL A 11 -3.401 23.921 5.339 1.00 0.26 H new ATOM 0 HA VAL A 11 -2.835 26.670 4.226 1.00 0.29 H new ATOM 0 HB VAL A 11 -5.371 25.713 5.549 1.00 0.38 H new ATOM 0 HG11 VAL A 11 -6.260 27.796 4.470 1.00 0.53 H new ATOM 0 HG12 VAL A 11 -4.904 28.174 5.559 1.00 0.53 H new ATOM 0 HG13 VAL A 11 -4.646 28.132 3.799 1.00 0.53 H new ATOM 0 HG21 VAL A 11 -6.323 25.619 3.258 1.00 0.61 H new ATOM 0 HG22 VAL A 11 -4.714 25.958 2.577 1.00 0.61 H new ATOM 0 HG23 VAL A 11 -5.007 24.437 3.455 1.00 0.61 H new ATOM 182 N ILE A 12 -2.653 27.523 6.658 1.00 0.28 N ATOM 183 CA ILE A 12 -2.331 27.962 8.039 1.00 0.31 C ATOM 184 C ILE A 12 -3.427 28.993 8.368 1.00 0.33 C ATOM 185 O ILE A 12 -3.826 29.765 7.518 1.00 0.53 O ATOM 186 CB ILE A 12 -0.953 28.685 8.081 1.00 0.37 C ATOM 187 CG1 ILE A 12 0.161 27.966 7.252 1.00 0.40 C ATOM 188 CG2 ILE A 12 -0.496 28.887 9.547 1.00 0.42 C ATOM 189 CD1 ILE A 12 0.501 26.573 7.785 1.00 0.42 C ATOM 0 H ILE A 12 -2.543 28.244 5.945 1.00 0.28 H new ATOM 0 HA ILE A 12 -2.288 27.121 8.731 1.00 0.31 H new ATOM 0 HB ILE A 12 -1.102 29.654 7.605 1.00 0.37 H new ATOM 0 HG12 ILE A 12 -0.163 27.882 6.215 1.00 0.40 H new ATOM 0 HG13 ILE A 12 1.062 28.580 7.256 1.00 0.40 H new ATOM 0 HG21 ILE A 12 0.469 29.394 9.561 1.00 0.42 H new ATOM 0 HG22 ILE A 12 -1.231 29.492 10.077 1.00 0.42 H new ATOM 0 HG23 ILE A 12 -0.404 27.917 10.036 1.00 0.42 H new ATOM 0 HD11 ILE A 12 1.280 26.127 7.167 1.00 0.42 H new ATOM 0 HD12 ILE A 12 0.855 26.653 8.813 1.00 0.42 H new ATOM 0 HD13 ILE A 12 -0.389 25.945 7.756 1.00 0.42 H new ATOM 201 N ASN A 13 -3.878 28.957 9.587 1.00 0.21 N ATOM 202 CA ASN A 13 -4.928 29.889 10.083 1.00 0.25 C ATOM 203 C ASN A 13 -4.356 30.347 11.432 1.00 0.27 C ATOM 204 O ASN A 13 -4.866 30.044 12.493 1.00 0.34 O ATOM 205 CB ASN A 13 -6.254 29.106 10.224 1.00 0.29 C ATOM 206 CG ASN A 13 -7.388 30.091 10.545 1.00 0.43 C ATOM 207 OD1 ASN A 13 -7.419 30.717 11.585 1.00 0.57 O ATOM 208 ND2 ASN A 13 -8.341 30.262 9.669 1.00 0.58 N ATOM 0 H ASN A 13 -3.549 28.293 10.288 1.00 0.21 H new ATOM 0 HA ASN A 13 -5.152 30.737 9.436 1.00 0.25 H new ATOM 0 HB2 ASN A 13 -6.473 28.568 9.302 1.00 0.29 H new ATOM 0 HB3 ASN A 13 -6.168 28.361 11.015 1.00 0.29 H new ATOM 0 HD21 ASN A 13 -9.100 30.915 9.862 1.00 0.58 H new ATOM 0 HD22 ASN A 13 -8.326 29.742 8.792 1.00 0.58 H new ATOM 299 N GLY A 19 -1.873 31.840 5.626 1.00 0.29 N ATOM 300 CA GLY A 19 -1.788 31.680 4.133 1.00 0.33 C ATOM 301 C GLY A 19 -1.742 30.196 3.781 1.00 0.30 C ATOM 302 O GLY A 19 -2.074 29.377 4.610 1.00 0.35 O ATOM 0 HA2 GLY A 19 -2.648 32.151 3.657 1.00 0.33 H new ATOM 0 HA3 GLY A 19 -0.898 32.182 3.753 1.00 0.33 H new ATOM 306 N GLU A 20 -1.344 29.879 2.573 1.00 0.32 N ATOM 307 CA GLU A 20 -1.268 28.440 2.153 1.00 0.37 C ATOM 308 C GLU A 20 0.124 28.089 1.605 1.00 0.36 C ATOM 309 O GLU A 20 0.776 28.885 0.958 1.00 0.46 O ATOM 310 CB GLU A 20 -2.357 28.161 1.075 1.00 0.42 C ATOM 311 CG GLU A 20 -2.128 28.876 -0.287 1.00 0.39 C ATOM 312 CD GLU A 20 -2.100 30.408 -0.136 1.00 0.38 C ATOM 313 OE1 GLU A 20 -3.184 30.965 -0.076 1.00 0.55 O ATOM 314 OE2 GLU A 20 -1.000 30.935 -0.086 1.00 0.47 O ATOM 0 H GLU A 20 -1.068 30.552 1.858 1.00 0.32 H new ATOM 0 HA GLU A 20 -1.445 27.813 3.027 1.00 0.37 H new ATOM 0 HB2 GLU A 20 -2.408 27.086 0.901 1.00 0.42 H new ATOM 0 HB3 GLU A 20 -3.326 28.466 1.471 1.00 0.42 H new ATOM 0 HG2 GLU A 20 -1.187 28.537 -0.721 1.00 0.39 H new ATOM 0 HG3 GLU A 20 -2.919 28.594 -0.982 1.00 0.39 H new ATOM 321 N THR A 21 0.519 26.878 1.904 1.00 0.30 N ATOM 322 CA THR A 21 1.840 26.313 1.482 1.00 0.34 C ATOM 323 C THR A 21 1.658 24.825 1.153 1.00 0.27 C ATOM 324 O THR A 21 0.612 24.264 1.403 1.00 0.29 O ATOM 325 CB THR A 21 2.863 26.463 2.634 1.00 0.43 C ATOM 326 OG1 THR A 21 2.253 25.837 3.759 1.00 0.46 O ATOM 327 CG2 THR A 21 3.044 27.929 3.073 1.00 0.65 C ATOM 0 H THR A 21 -0.047 26.228 2.449 1.00 0.30 H new ATOM 0 HA THR A 21 2.207 26.848 0.606 1.00 0.34 H new ATOM 0 HB THR A 21 3.820 26.054 2.309 1.00 0.43 H new ATOM 0 HG1 THR A 21 2.854 25.895 4.531 1.00 0.46 H new ATOM 0 HG21 THR A 21 3.772 27.979 3.883 1.00 0.65 H new ATOM 0 HG22 THR A 21 3.399 28.520 2.229 1.00 0.65 H new ATOM 0 HG23 THR A 21 2.089 28.326 3.418 1.00 0.65 H new ATOM 335 N THR A 22 2.674 24.222 0.598 1.00 0.31 N ATOM 336 CA THR A 22 2.599 22.764 0.245 1.00 0.27 C ATOM 337 C THR A 22 3.903 22.063 0.676 1.00 0.22 C ATOM 338 O THR A 22 4.875 22.713 1.009 1.00 0.30 O ATOM 339 CB THR A 22 2.419 22.596 -1.286 1.00 0.38 C ATOM 340 OG1 THR A 22 3.519 23.291 -1.866 1.00 0.43 O ATOM 341 CG2 THR A 22 1.163 23.311 -1.812 1.00 0.45 C ATOM 0 H THR A 22 3.560 24.674 0.370 1.00 0.31 H new ATOM 0 HA THR A 22 1.748 22.319 0.761 1.00 0.27 H new ATOM 0 HB THR A 22 2.347 21.535 -1.524 1.00 0.38 H new ATOM 0 HG1 THR A 22 3.470 23.224 -2.842 1.00 0.43 H new ATOM 0 HG21 THR A 22 1.084 23.162 -2.889 1.00 0.45 H new ATOM 0 HG22 THR A 22 0.279 22.901 -1.323 1.00 0.45 H new ATOM 0 HG23 THR A 22 1.235 24.377 -1.597 1.00 0.45 H new ATOM 349 N THR A 23 3.875 20.754 0.656 1.00 0.20 N ATOM 350 CA THR A 23 5.081 19.944 1.045 1.00 0.21 C ATOM 351 C THR A 23 5.095 18.640 0.238 1.00 0.21 C ATOM 352 O THR A 23 4.196 18.382 -0.539 1.00 0.33 O ATOM 353 CB THR A 23 5.036 19.634 2.585 1.00 0.35 C ATOM 354 OG1 THR A 23 6.363 19.211 2.892 1.00 0.51 O ATOM 355 CG2 THR A 23 4.170 18.391 2.944 1.00 0.46 C ATOM 0 H THR A 23 3.061 20.202 0.384 1.00 0.20 H new ATOM 0 HA THR A 23 5.989 20.507 0.829 1.00 0.21 H new ATOM 0 HB THR A 23 4.644 20.508 3.105 1.00 0.35 H new ATOM 0 HG1 THR A 23 6.751 19.812 3.561 1.00 0.51 H new ATOM 0 HG21 THR A 23 4.185 18.237 4.023 1.00 0.46 H new ATOM 0 HG22 THR A 23 3.144 18.555 2.615 1.00 0.46 H new ATOM 0 HG23 THR A 23 4.574 17.510 2.446 1.00 0.46 H new ATOM 363 N GLU A 24 6.126 17.872 0.473 1.00 0.26 N ATOM 364 CA GLU A 24 6.310 16.559 -0.213 1.00 0.35 C ATOM 365 C GLU A 24 6.215 15.508 0.893 1.00 0.41 C ATOM 366 O GLU A 24 6.893 15.587 1.900 1.00 0.56 O ATOM 367 CB GLU A 24 7.694 16.517 -0.896 1.00 0.49 C ATOM 368 CG GLU A 24 7.789 17.655 -1.946 1.00 0.50 C ATOM 369 CD GLU A 24 6.600 17.582 -2.930 1.00 0.54 C ATOM 370 OE1 GLU A 24 6.516 16.582 -3.626 1.00 0.76 O ATOM 371 OE2 GLU A 24 5.838 18.535 -2.924 1.00 0.56 O ATOM 0 H GLU A 24 6.869 18.108 1.131 1.00 0.26 H new ATOM 0 HA GLU A 24 5.565 16.386 -0.989 1.00 0.35 H new ATOM 0 HB2 GLU A 24 8.482 16.628 -0.151 1.00 0.49 H new ATOM 0 HB3 GLU A 24 7.844 15.551 -1.377 1.00 0.49 H new ATOM 0 HG2 GLU A 24 7.794 18.622 -1.444 1.00 0.50 H new ATOM 0 HG3 GLU A 24 8.728 17.575 -2.494 1.00 0.50 H new ATOM 378 N ALA A 25 5.359 14.553 0.651 1.00 0.35 N ATOM 379 CA ALA A 25 5.115 13.438 1.614 1.00 0.39 C ATOM 380 C ALA A 25 4.980 12.102 0.884 1.00 0.38 C ATOM 381 O ALA A 25 5.054 12.031 -0.327 1.00 0.40 O ATOM 382 CB ALA A 25 3.831 13.763 2.389 1.00 0.49 C ATOM 0 H ALA A 25 4.801 14.497 -0.201 1.00 0.35 H new ATOM 0 HA ALA A 25 5.959 13.345 2.298 1.00 0.39 H new ATOM 0 HB1 ALA A 25 3.625 12.965 3.103 1.00 0.49 H new ATOM 0 HB2 ALA A 25 3.957 14.704 2.924 1.00 0.49 H new ATOM 0 HB3 ALA A 25 2.998 13.851 1.692 1.00 0.49 H new ATOM 388 N VAL A 26 4.782 11.082 1.675 1.00 0.42 N ATOM 389 CA VAL A 26 4.617 9.697 1.153 1.00 0.49 C ATOM 390 C VAL A 26 3.159 9.341 1.460 1.00 0.53 C ATOM 391 O VAL A 26 2.392 9.039 0.568 1.00 0.65 O ATOM 392 CB VAL A 26 5.610 8.775 1.897 1.00 0.52 C ATOM 393 CG1 VAL A 26 5.406 7.304 1.465 1.00 0.67 C ATOM 394 CG2 VAL A 26 7.055 9.212 1.567 1.00 0.55 C ATOM 0 H VAL A 26 4.726 11.155 2.691 1.00 0.42 H new ATOM 0 HA VAL A 26 4.822 9.593 0.088 1.00 0.49 H new ATOM 0 HB VAL A 26 5.433 8.854 2.970 1.00 0.52 H new ATOM 0 HG11 VAL A 26 6.112 6.667 1.997 1.00 0.67 H new ATOM 0 HG12 VAL A 26 4.388 6.993 1.701 1.00 0.67 H new ATOM 0 HG13 VAL A 26 5.573 7.213 0.392 1.00 0.67 H new ATOM 0 HG21 VAL A 26 7.759 8.565 2.090 1.00 0.55 H new ATOM 0 HG22 VAL A 26 7.221 9.137 0.492 1.00 0.55 H new ATOM 0 HG23 VAL A 26 7.205 10.243 1.886 1.00 0.55 H new ATOM 404 N ASP A 27 2.842 9.392 2.728 1.00 0.50 N ATOM 405 CA ASP A 27 1.461 9.081 3.210 1.00 0.54 C ATOM 406 C ASP A 27 0.906 10.281 4.001 1.00 0.45 C ATOM 407 O ASP A 27 1.631 11.194 4.348 1.00 0.46 O ATOM 408 CB ASP A 27 1.535 7.832 4.112 1.00 0.66 C ATOM 409 CG ASP A 27 0.134 7.481 4.643 1.00 0.71 C ATOM 410 OD1 ASP A 27 -0.622 6.914 3.871 1.00 0.87 O ATOM 411 OD2 ASP A 27 -0.097 7.816 5.793 1.00 0.80 O ATOM 0 H ASP A 27 3.498 9.642 3.468 1.00 0.50 H new ATOM 0 HA ASP A 27 0.797 8.889 2.367 1.00 0.54 H new ATOM 0 HB2 ASP A 27 1.941 6.991 3.550 1.00 0.66 H new ATOM 0 HB3 ASP A 27 2.213 8.015 4.945 1.00 0.66 H new ATOM 416 N ALA A 28 -0.378 10.239 4.261 1.00 0.51 N ATOM 417 CA ALA A 28 -1.065 11.327 5.030 1.00 0.53 C ATOM 418 C ALA A 28 -0.247 11.655 6.297 1.00 0.45 C ATOM 419 O ALA A 28 0.022 12.798 6.606 1.00 0.60 O ATOM 420 CB ALA A 28 -2.475 10.844 5.404 1.00 0.66 C ATOM 0 H ALA A 28 -0.993 9.480 3.967 1.00 0.51 H new ATOM 0 HA ALA A 28 -1.142 12.232 4.427 1.00 0.53 H new ATOM 0 HB1 ALA A 28 -2.990 11.624 5.965 1.00 0.66 H new ATOM 0 HB2 ALA A 28 -3.035 10.619 4.496 1.00 0.66 H new ATOM 0 HB3 ALA A 28 -2.401 9.945 6.017 1.00 0.66 H new ATOM 426 N ALA A 29 0.128 10.612 6.998 1.00 0.40 N ATOM 427 CA ALA A 29 0.929 10.773 8.249 1.00 0.39 C ATOM 428 C ALA A 29 2.234 11.531 7.949 1.00 0.33 C ATOM 429 O ALA A 29 2.557 12.488 8.620 1.00 0.42 O ATOM 430 CB ALA A 29 1.227 9.374 8.809 1.00 0.53 C ATOM 0 H ALA A 29 -0.090 9.646 6.753 1.00 0.40 H new ATOM 0 HA ALA A 29 0.371 11.352 8.985 1.00 0.39 H new ATOM 0 HB1 ALA A 29 1.812 9.465 9.724 1.00 0.53 H new ATOM 0 HB2 ALA A 29 0.290 8.862 9.027 1.00 0.53 H new ATOM 0 HB3 ALA A 29 1.791 8.800 8.074 1.00 0.53 H new ATOM 436 N THR A 30 2.955 11.086 6.947 1.00 0.32 N ATOM 437 CA THR A 30 4.245 11.759 6.564 1.00 0.31 C ATOM 438 C THR A 30 4.004 13.266 6.428 1.00 0.31 C ATOM 439 O THR A 30 4.722 14.068 6.991 1.00 0.38 O ATOM 440 CB THR A 30 4.743 11.194 5.223 1.00 0.36 C ATOM 441 OG1 THR A 30 4.883 9.800 5.448 1.00 0.48 O ATOM 442 CG2 THR A 30 6.170 11.678 4.915 1.00 0.42 C ATOM 0 H THR A 30 2.706 10.281 6.373 1.00 0.32 H new ATOM 0 HA THR A 30 4.996 11.575 7.332 1.00 0.31 H new ATOM 0 HB THR A 30 4.064 11.484 4.421 1.00 0.36 H new ATOM 0 HG1 THR A 30 5.767 9.507 5.144 1.00 0.48 H new ATOM 0 HG21 THR A 30 6.497 11.263 3.961 1.00 0.42 H new ATOM 0 HG22 THR A 30 6.181 12.767 4.860 1.00 0.42 H new ATOM 0 HG23 THR A 30 6.845 11.347 5.705 1.00 0.42 H new ATOM 450 N ALA A 31 2.986 13.593 5.666 1.00 0.33 N ATOM 451 CA ALA A 31 2.626 15.028 5.446 1.00 0.34 C ATOM 452 C ALA A 31 2.552 15.728 6.795 1.00 0.31 C ATOM 453 O ALA A 31 3.242 16.706 7.003 1.00 0.36 O ATOM 454 CB ALA A 31 1.255 15.139 4.754 1.00 0.39 C ATOM 0 H ALA A 31 2.387 12.922 5.185 1.00 0.33 H new ATOM 0 HA ALA A 31 3.383 15.491 4.813 1.00 0.34 H new ATOM 0 HB1 ALA A 31 1.008 16.190 4.601 1.00 0.39 H new ATOM 0 HB2 ALA A 31 1.292 14.631 3.790 1.00 0.39 H new ATOM 0 HB3 ALA A 31 0.493 14.675 5.380 1.00 0.39 H new ATOM 460 N GLU A 32 1.714 15.191 7.653 1.00 0.31 N ATOM 461 CA GLU A 32 1.547 15.774 9.015 1.00 0.32 C ATOM 462 C GLU A 32 2.914 16.041 9.640 1.00 0.30 C ATOM 463 O GLU A 32 3.175 17.138 10.076 1.00 0.39 O ATOM 464 CB GLU A 32 0.765 14.804 9.926 1.00 0.33 C ATOM 465 CG GLU A 32 0.535 15.492 11.301 1.00 0.45 C ATOM 466 CD GLU A 32 -0.332 14.597 12.205 1.00 0.43 C ATOM 467 OE1 GLU A 32 -1.496 14.446 11.865 1.00 0.63 O ATOM 468 OE2 GLU A 32 0.218 14.116 13.183 1.00 0.69 O ATOM 0 H GLU A 32 1.138 14.371 7.463 1.00 0.31 H new ATOM 0 HA GLU A 32 0.993 16.708 8.920 1.00 0.32 H new ATOM 0 HB2 GLU A 32 -0.190 14.543 9.469 1.00 0.33 H new ATOM 0 HB3 GLU A 32 1.321 13.876 10.056 1.00 0.33 H new ATOM 0 HG2 GLU A 32 1.493 15.688 11.782 1.00 0.45 H new ATOM 0 HG3 GLU A 32 0.048 16.456 11.156 1.00 0.45 H new ATOM 475 N LYS A 33 3.751 15.037 9.655 1.00 0.30 N ATOM 476 CA LYS A 33 5.112 15.202 10.250 1.00 0.31 C ATOM 477 C LYS A 33 5.932 16.346 9.659 1.00 0.31 C ATOM 478 O LYS A 33 6.410 17.179 10.401 1.00 0.45 O ATOM 479 CB LYS A 33 5.916 13.890 10.085 1.00 0.35 C ATOM 480 CG LYS A 33 5.211 12.731 10.811 1.00 0.36 C ATOM 481 CD LYS A 33 6.051 11.445 10.635 1.00 0.45 C ATOM 482 CE LYS A 33 5.322 10.255 11.278 1.00 0.43 C ATOM 483 NZ LYS A 33 4.041 9.987 10.563 1.00 0.59 N ATOM 0 H LYS A 33 3.552 14.109 9.281 1.00 0.30 H new ATOM 0 HA LYS A 33 4.940 15.447 11.298 1.00 0.31 H new ATOM 0 HB2 LYS A 33 6.023 13.653 9.027 1.00 0.35 H new ATOM 0 HB3 LYS A 33 6.921 14.020 10.485 1.00 0.35 H new ATOM 0 HG2 LYS A 33 5.096 12.964 11.870 1.00 0.36 H new ATOM 0 HG3 LYS A 33 4.210 12.586 10.406 1.00 0.36 H new ATOM 0 HD2 LYS A 33 6.218 11.251 9.576 1.00 0.45 H new ATOM 0 HD3 LYS A 33 7.031 11.574 11.094 1.00 0.45 H new ATOM 0 HE2 LYS A 33 5.957 9.370 11.245 1.00 0.43 H new ATOM 0 HE3 LYS A 33 5.123 10.466 12.329 1.00 0.43 H new ATOM 0 HZ1 LYS A 33 3.720 9.021 10.777 1.00 0.59 H new ATOM 0 HZ2 LYS A 33 3.320 10.669 10.875 1.00 0.59 H new ATOM 0 HZ3 LYS A 33 4.189 10.084 9.538 1.00 0.59 H new ATOM 497 N VAL A 34 6.075 16.383 8.359 1.00 0.29 N ATOM 498 CA VAL A 34 6.883 17.494 7.751 1.00 0.33 C ATOM 499 C VAL A 34 6.238 18.844 8.043 1.00 0.32 C ATOM 500 O VAL A 34 6.888 19.734 8.561 1.00 0.41 O ATOM 501 CB VAL A 34 6.991 17.254 6.215 1.00 0.40 C ATOM 502 CG1 VAL A 34 7.901 18.332 5.577 1.00 0.49 C ATOM 503 CG2 VAL A 34 7.623 15.867 5.950 1.00 0.52 C ATOM 0 H VAL A 34 5.679 15.711 7.701 1.00 0.29 H new ATOM 0 HA VAL A 34 7.882 17.503 8.187 1.00 0.33 H new ATOM 0 HB VAL A 34 5.992 17.304 5.782 1.00 0.40 H new ATOM 0 HG11 VAL A 34 7.972 18.159 4.503 1.00 0.49 H new ATOM 0 HG12 VAL A 34 7.477 19.320 5.758 1.00 0.49 H new ATOM 0 HG13 VAL A 34 8.895 18.278 6.020 1.00 0.49 H new ATOM 0 HG21 VAL A 34 7.698 15.701 4.875 1.00 0.52 H new ATOM 0 HG22 VAL A 34 8.618 15.830 6.393 1.00 0.52 H new ATOM 0 HG23 VAL A 34 6.999 15.092 6.395 1.00 0.52 H new ATOM 513 N PHE A 35 4.979 18.963 7.713 1.00 0.28 N ATOM 514 CA PHE A 35 4.272 20.246 7.968 1.00 0.32 C ATOM 515 C PHE A 35 4.432 20.649 9.445 1.00 0.33 C ATOM 516 O PHE A 35 4.741 21.786 9.750 1.00 0.40 O ATOM 517 CB PHE A 35 2.777 20.099 7.648 1.00 0.34 C ATOM 518 CG PHE A 35 2.430 20.188 6.141 1.00 0.34 C ATOM 519 CD1 PHE A 35 2.925 21.220 5.357 1.00 0.33 C ATOM 520 CD2 PHE A 35 1.590 19.255 5.555 1.00 0.40 C ATOM 521 CE1 PHE A 35 2.587 21.319 4.022 1.00 0.33 C ATOM 522 CE2 PHE A 35 1.252 19.355 4.217 1.00 0.42 C ATOM 523 CZ PHE A 35 1.750 20.387 3.449 1.00 0.37 C ATOM 0 H PHE A 35 4.415 18.231 7.281 1.00 0.28 H new ATOM 0 HA PHE A 35 4.706 21.014 7.329 1.00 0.32 H new ATOM 0 HB2 PHE A 35 2.429 19.140 8.032 1.00 0.34 H new ATOM 0 HB3 PHE A 35 2.227 20.874 8.181 1.00 0.34 H new ATOM 0 HD1 PHE A 35 3.583 21.955 5.796 1.00 0.33 H new ATOM 0 HD2 PHE A 35 1.196 18.443 6.148 1.00 0.40 H new ATOM 0 HE1 PHE A 35 2.980 22.129 3.426 1.00 0.33 H new ATOM 0 HE2 PHE A 35 0.595 18.622 3.772 1.00 0.42 H new ATOM 0 HZ PHE A 35 1.485 20.464 2.405 1.00 0.37 H new ATOM 533 N LYS A 36 4.221 19.700 10.329 1.00 0.32 N ATOM 534 CA LYS A 36 4.346 19.980 11.785 1.00 0.36 C ATOM 535 C LYS A 36 5.761 20.445 12.106 1.00 0.37 C ATOM 536 O LYS A 36 5.878 21.492 12.695 1.00 0.45 O ATOM 537 CB LYS A 36 4.001 18.699 12.581 1.00 0.41 C ATOM 538 CG LYS A 36 3.966 19.040 14.087 1.00 0.49 C ATOM 539 CD LYS A 36 3.574 17.793 14.912 1.00 0.63 C ATOM 540 CE LYS A 36 3.414 18.211 16.386 1.00 0.78 C ATOM 541 NZ LYS A 36 4.689 18.786 16.903 1.00 0.84 N ATOM 0 H LYS A 36 3.966 18.740 10.096 1.00 0.32 H new ATOM 0 HA LYS A 36 3.653 20.773 12.067 1.00 0.36 H new ATOM 0 HB2 LYS A 36 3.036 18.305 12.261 1.00 0.41 H new ATOM 0 HB3 LYS A 36 4.742 17.924 12.387 1.00 0.41 H new ATOM 0 HG2 LYS A 36 4.942 19.404 14.407 1.00 0.49 H new ATOM 0 HG3 LYS A 36 3.252 19.843 14.268 1.00 0.49 H new ATOM 0 HD2 LYS A 36 2.644 17.368 14.536 1.00 0.63 H new ATOM 0 HD3 LYS A 36 4.338 17.021 14.818 1.00 0.63 H new ATOM 0 HE2 LYS A 36 2.613 18.944 16.478 1.00 0.78 H new ATOM 0 HE3 LYS A 36 3.127 17.348 16.987 1.00 0.78 H new ATOM 0 HZ1 LYS A 36 4.669 18.796 17.943 1.00 0.84 H new ATOM 0 HZ2 LYS A 36 5.489 18.206 16.578 1.00 0.84 H new ATOM 0 HZ3 LYS A 36 4.800 19.758 16.550 1.00 0.84 H new ATOM 555 N GLN A 37 6.780 19.700 11.743 1.00 0.38 N ATOM 556 CA GLN A 37 8.191 20.117 12.033 1.00 0.45 C ATOM 557 C GLN A 37 8.347 21.625 11.790 1.00 0.42 C ATOM 558 O GLN A 37 8.802 22.357 12.646 1.00 0.49 O ATOM 559 CB GLN A 37 9.132 19.312 11.113 1.00 0.53 C ATOM 560 CG GLN A 37 10.617 19.679 11.379 1.00 0.62 C ATOM 561 CD GLN A 37 10.949 19.401 12.848 1.00 0.88 C ATOM 562 OE1 GLN A 37 11.197 20.301 13.628 1.00 1.54 O ATOM 563 NE2 GLN A 37 10.960 18.172 13.273 1.00 1.00 N ATOM 0 H GLN A 37 6.693 18.810 11.252 1.00 0.38 H new ATOM 0 HA GLN A 37 8.443 19.917 13.074 1.00 0.45 H new ATOM 0 HB2 GLN A 37 8.982 18.245 11.277 1.00 0.53 H new ATOM 0 HB3 GLN A 37 8.885 19.512 10.070 1.00 0.53 H new ATOM 0 HG2 GLN A 37 11.270 19.096 10.730 1.00 0.62 H new ATOM 0 HG3 GLN A 37 10.792 20.730 11.147 1.00 0.62 H new ATOM 0 HE21 GLN A 37 10.754 17.408 12.629 1.00 1.00 H new ATOM 0 HE22 GLN A 37 11.175 17.972 14.250 1.00 1.00 H new ATOM 572 N TYR A 38 7.934 22.021 10.612 1.00 0.36 N ATOM 573 CA TYR A 38 8.018 23.463 10.224 1.00 0.34 C ATOM 574 C TYR A 38 7.214 24.339 11.201 1.00 0.35 C ATOM 575 O TYR A 38 7.764 25.208 11.844 1.00 0.39 O ATOM 576 CB TYR A 38 7.466 23.650 8.785 1.00 0.37 C ATOM 577 CG TYR A 38 7.334 25.159 8.495 1.00 0.37 C ATOM 578 CD1 TYR A 38 8.449 25.977 8.465 1.00 0.51 C ATOM 579 CD2 TYR A 38 6.086 25.717 8.277 1.00 0.43 C ATOM 580 CE1 TYR A 38 8.317 27.330 8.224 1.00 0.59 C ATOM 581 CE2 TYR A 38 5.957 27.069 8.037 1.00 0.47 C ATOM 582 CZ TYR A 38 7.071 27.882 8.011 1.00 0.51 C ATOM 583 OH TYR A 38 6.942 29.240 7.778 1.00 0.61 O ATOM 0 H TYR A 38 7.541 21.406 9.900 1.00 0.36 H new ATOM 0 HA TYR A 38 9.063 23.770 10.260 1.00 0.34 H new ATOM 0 HB2 TYR A 38 8.134 23.184 8.061 1.00 0.37 H new ATOM 0 HB3 TYR A 38 6.497 23.161 8.686 1.00 0.37 H new ATOM 0 HD1 TYR A 38 9.429 25.555 8.631 1.00 0.51 H new ATOM 0 HD2 TYR A 38 5.207 25.089 8.295 1.00 0.43 H new ATOM 0 HE1 TYR A 38 9.194 27.960 8.202 1.00 0.59 H new ATOM 0 HE2 TYR A 38 4.978 27.494 7.868 1.00 0.47 H new ATOM 0 HH TYR A 38 5.996 29.461 7.647 1.00 0.61 H new ATOM 593 N ALA A 39 5.932 24.089 11.285 1.00 0.36 N ATOM 594 CA ALA A 39 5.058 24.885 12.206 1.00 0.40 C ATOM 595 C ALA A 39 5.634 24.971 13.625 1.00 0.39 C ATOM 596 O ALA A 39 5.632 26.017 14.234 1.00 0.43 O ATOM 597 CB ALA A 39 3.667 24.235 12.229 1.00 0.46 C ATOM 0 H ALA A 39 5.449 23.365 10.754 1.00 0.36 H new ATOM 0 HA ALA A 39 4.998 25.908 11.835 1.00 0.40 H new ATOM 0 HB1 ALA A 39 3.013 24.799 12.894 1.00 0.46 H new ATOM 0 HB2 ALA A 39 3.249 24.235 11.223 1.00 0.46 H new ATOM 0 HB3 ALA A 39 3.751 23.209 12.587 1.00 0.46 H new ATOM 603 N ASN A 40 6.115 23.863 14.119 1.00 0.42 N ATOM 604 CA ASN A 40 6.706 23.814 15.489 1.00 0.47 C ATOM 605 C ASN A 40 7.873 24.807 15.512 1.00 0.44 C ATOM 606 O ASN A 40 7.872 25.719 16.317 1.00 0.50 O ATOM 607 CB ASN A 40 7.168 22.361 15.752 1.00 0.54 C ATOM 608 CG ASN A 40 7.757 22.226 17.160 1.00 0.59 C ATOM 609 OD1 ASN A 40 7.088 22.432 18.153 1.00 0.80 O ATOM 610 ND2 ASN A 40 9.008 21.878 17.288 1.00 0.76 N ATOM 0 H ASN A 40 6.124 22.972 13.622 1.00 0.42 H new ATOM 0 HA ASN A 40 5.998 24.089 16.270 1.00 0.47 H new ATOM 0 HB2 ASN A 40 6.325 21.680 15.638 1.00 0.54 H new ATOM 0 HB3 ASN A 40 7.913 22.072 15.011 1.00 0.54 H new ATOM 0 HD21 ASN A 40 9.418 21.781 18.217 1.00 0.76 H new ATOM 0 HD22 ASN A 40 9.576 21.703 16.459 1.00 0.76 H new ATOM 617 N ASP A 41 8.821 24.589 14.631 1.00 0.45 N ATOM 618 CA ASP A 41 10.025 25.474 14.516 1.00 0.43 C ATOM 619 C ASP A 41 9.593 26.950 14.589 1.00 0.41 C ATOM 620 O ASP A 41 10.094 27.719 15.386 1.00 0.50 O ATOM 621 CB ASP A 41 10.709 25.171 13.180 1.00 0.41 C ATOM 622 CG ASP A 41 12.041 25.932 13.042 1.00 0.41 C ATOM 623 OD1 ASP A 41 11.970 27.141 12.888 1.00 0.43 O ATOM 624 OD2 ASP A 41 13.058 25.261 13.099 1.00 0.59 O ATOM 0 H ASP A 41 8.809 23.813 13.969 1.00 0.45 H new ATOM 0 HA ASP A 41 10.721 25.288 15.334 1.00 0.43 H new ATOM 0 HB2 ASP A 41 10.891 24.099 13.098 1.00 0.41 H new ATOM 0 HB3 ASP A 41 10.045 25.445 12.360 1.00 0.41 H new ATOM 629 N ASN A 42 8.660 27.267 13.723 1.00 0.38 N ATOM 630 CA ASN A 42 8.095 28.648 13.622 1.00 0.40 C ATOM 631 C ASN A 42 7.578 29.145 14.992 1.00 0.47 C ATOM 632 O ASN A 42 7.970 30.200 15.452 1.00 0.58 O ATOM 633 CB ASN A 42 6.957 28.613 12.572 1.00 0.40 C ATOM 634 CG ASN A 42 6.394 30.020 12.312 1.00 0.46 C ATOM 635 OD1 ASN A 42 5.955 30.707 13.213 1.00 0.65 O ATOM 636 ND2 ASN A 42 6.378 30.498 11.095 1.00 0.55 N ATOM 0 H ASN A 42 8.256 26.603 13.062 1.00 0.38 H new ATOM 0 HA ASN A 42 8.871 29.349 13.313 1.00 0.40 H new ATOM 0 HB2 ASN A 42 7.332 28.191 11.640 1.00 0.40 H new ATOM 0 HB3 ASN A 42 6.158 27.958 12.920 1.00 0.40 H new ATOM 0 HD21 ASN A 42 6.002 31.430 10.918 1.00 0.55 H new ATOM 0 HD22 ASN A 42 6.741 29.939 10.323 1.00 0.55 H new ATOM 643 N GLY A 43 6.713 28.360 15.588 1.00 0.45 N ATOM 644 CA GLY A 43 6.110 28.689 16.920 1.00 0.56 C ATOM 645 C GLY A 43 4.579 28.652 16.812 1.00 0.47 C ATOM 646 O GLY A 43 3.880 29.464 17.384 1.00 0.52 O ATOM 0 H GLY A 43 6.390 27.477 15.193 1.00 0.45 H new ATOM 0 HA2 GLY A 43 6.450 27.976 17.671 1.00 0.56 H new ATOM 0 HA3 GLY A 43 6.438 29.676 17.246 1.00 0.56 H new ATOM 650 N VAL A 44 4.134 27.681 16.058 1.00 0.40 N ATOM 651 CA VAL A 44 2.682 27.427 15.794 1.00 0.38 C ATOM 652 C VAL A 44 2.381 25.981 16.250 1.00 0.42 C ATOM 653 O VAL A 44 3.307 25.271 16.591 1.00 0.54 O ATOM 654 CB VAL A 44 2.460 27.636 14.261 1.00 0.36 C ATOM 655 CG1 VAL A 44 1.004 27.363 13.825 1.00 0.55 C ATOM 656 CG2 VAL A 44 2.831 29.088 13.878 1.00 0.49 C ATOM 0 H VAL A 44 4.752 27.018 15.589 1.00 0.40 H new ATOM 0 HA VAL A 44 2.012 28.096 16.333 1.00 0.38 H new ATOM 0 HB VAL A 44 3.100 26.919 13.747 1.00 0.36 H new ATOM 0 HG11 VAL A 44 0.910 27.524 12.751 1.00 0.55 H new ATOM 0 HG12 VAL A 44 0.740 26.332 14.062 1.00 0.55 H new ATOM 0 HG13 VAL A 44 0.333 28.040 14.354 1.00 0.55 H new ATOM 0 HG21 VAL A 44 2.676 29.233 12.809 1.00 0.49 H new ATOM 0 HG22 VAL A 44 2.201 29.783 14.434 1.00 0.49 H new ATOM 0 HG23 VAL A 44 3.877 29.272 14.121 1.00 0.49 H new ATOM 666 N ASP A 45 1.111 25.632 16.233 1.00 0.37 N ATOM 667 CA ASP A 45 0.527 24.288 16.621 1.00 0.43 C ATOM 668 C ASP A 45 -0.479 24.394 17.794 1.00 0.43 C ATOM 669 O ASP A 45 -0.143 24.139 18.936 1.00 0.56 O ATOM 670 CB ASP A 45 1.629 23.223 17.063 1.00 0.57 C ATOM 671 CG ASP A 45 2.567 22.755 15.918 1.00 0.54 C ATOM 672 OD1 ASP A 45 2.367 23.179 14.791 1.00 0.85 O ATOM 673 OD2 ASP A 45 3.450 21.980 16.253 1.00 0.64 O ATOM 0 H ASP A 45 0.388 26.288 15.937 1.00 0.37 H new ATOM 0 HA ASP A 45 0.029 23.952 15.712 1.00 0.43 H new ATOM 0 HB2 ASP A 45 2.236 23.655 17.859 1.00 0.57 H new ATOM 0 HB3 ASP A 45 1.126 22.352 17.483 1.00 0.57 H new ATOM 678 N GLY A 46 -1.695 24.777 17.473 1.00 0.38 N ATOM 679 CA GLY A 46 -2.783 24.919 18.498 1.00 0.38 C ATOM 680 C GLY A 46 -3.790 23.805 18.185 1.00 0.40 C ATOM 681 O GLY A 46 -4.027 22.920 18.985 1.00 0.48 O ATOM 0 H GLY A 46 -1.985 25.002 16.521 1.00 0.38 H new ATOM 0 HA2 GLY A 46 -2.386 24.817 19.508 1.00 0.38 H new ATOM 0 HA3 GLY A 46 -3.253 25.901 18.438 1.00 0.38 H new ATOM 685 N GLU A 47 -4.343 23.911 17.006 1.00 0.39 N ATOM 686 CA GLU A 47 -5.352 22.924 16.480 1.00 0.46 C ATOM 687 C GLU A 47 -4.609 22.493 15.212 1.00 0.52 C ATOM 688 O GLU A 47 -4.524 23.261 14.280 1.00 0.81 O ATOM 689 CB GLU A 47 -6.666 23.666 16.179 1.00 0.53 C ATOM 690 CG GLU A 47 -7.704 22.720 15.536 1.00 0.72 C ATOM 691 CD GLU A 47 -8.904 23.550 15.035 1.00 0.86 C ATOM 692 OE1 GLU A 47 -8.680 24.293 14.090 1.00 0.90 O ATOM 693 OE2 GLU A 47 -9.964 23.396 15.622 1.00 1.00 O ATOM 0 H GLU A 47 -4.132 24.669 16.356 1.00 0.39 H new ATOM 0 HA GLU A 47 -5.642 22.099 17.130 1.00 0.46 H new ATOM 0 HB2 GLU A 47 -7.071 24.083 17.101 1.00 0.53 H new ATOM 0 HB3 GLU A 47 -6.469 24.504 15.510 1.00 0.53 H new ATOM 0 HG2 GLU A 47 -7.252 22.174 14.707 1.00 0.72 H new ATOM 0 HG3 GLU A 47 -8.037 21.978 16.262 1.00 0.72 H new ATOM 700 N TRP A 48 -4.086 21.298 15.202 1.00 0.38 N ATOM 701 CA TRP A 48 -3.317 20.800 14.010 1.00 0.37 C ATOM 702 C TRP A 48 -3.835 19.484 13.413 1.00 0.38 C ATOM 703 O TRP A 48 -3.564 18.428 13.955 1.00 0.46 O ATOM 704 CB TRP A 48 -1.941 20.698 14.528 1.00 0.38 C ATOM 705 CG TRP A 48 -0.760 20.819 13.568 1.00 0.45 C ATOM 706 CD1 TRP A 48 0.475 20.873 14.095 1.00 0.70 C ATOM 707 CD2 TRP A 48 -0.675 20.895 12.222 1.00 0.51 C ATOM 708 NE1 TRP A 48 1.259 20.978 13.050 1.00 0.93 N ATOM 709 CE2 TRP A 48 0.658 20.997 11.875 1.00 0.81 C ATOM 710 CE3 TRP A 48 -1.616 20.893 11.222 1.00 0.46 C ATOM 711 CZ2 TRP A 48 1.039 21.096 10.560 1.00 0.96 C ATOM 712 CZ3 TRP A 48 -1.240 20.989 9.907 1.00 0.55 C ATOM 713 CH2 TRP A 48 0.084 21.090 9.573 1.00 0.80 C ATOM 0 H TRP A 48 -4.155 20.634 15.973 1.00 0.38 H new ATOM 0 HA TRP A 48 -3.413 21.472 13.157 1.00 0.37 H new ATOM 0 HB2 TRP A 48 -1.822 21.469 15.289 1.00 0.38 H new ATOM 0 HB3 TRP A 48 -1.853 19.736 15.032 1.00 0.38 H new ATOM 0 HD1 TRP A 48 0.756 20.838 15.137 1.00 0.70 H new ATOM 0 HE1 TRP A 48 2.273 21.041 13.139 1.00 0.93 H new ATOM 0 HE3 TRP A 48 -2.663 20.815 11.474 1.00 0.46 H new ATOM 0 HZ2 TRP A 48 2.085 21.178 10.303 1.00 0.96 H new ATOM 0 HZ3 TRP A 48 -1.991 20.985 9.131 1.00 0.55 H new ATOM 0 HH2 TRP A 48 0.377 21.165 8.536 1.00 0.80 H new ATOM 724 N THR A 49 -4.562 19.559 12.329 1.00 0.37 N ATOM 725 CA THR A 49 -5.087 18.293 11.713 1.00 0.39 C ATOM 726 C THR A 49 -5.314 18.456 10.219 1.00 0.37 C ATOM 727 O THR A 49 -5.078 19.507 9.669 1.00 0.39 O ATOM 728 CB THR A 49 -6.435 17.838 12.331 1.00 0.42 C ATOM 729 OG1 THR A 49 -6.572 18.335 13.658 1.00 0.48 O ATOM 730 CG2 THR A 49 -6.281 16.334 12.563 1.00 0.46 C ATOM 0 H THR A 49 -4.814 20.422 11.847 1.00 0.37 H new ATOM 0 HA THR A 49 -4.322 17.542 11.913 1.00 0.39 H new ATOM 0 HB THR A 49 -7.255 18.158 11.688 1.00 0.42 H new ATOM 0 HG1 THR A 49 -7.429 18.039 14.031 1.00 0.48 H new ATOM 0 HG21 THR A 49 -7.197 15.938 13.000 1.00 0.46 H new ATOM 0 HG22 THR A 49 -6.088 15.837 11.612 1.00 0.46 H new ATOM 0 HG23 THR A 49 -5.448 16.154 13.242 1.00 0.46 H new ATOM 738 N TYR A 50 -5.793 17.413 9.592 1.00 0.37 N ATOM 739 CA TYR A 50 -6.047 17.443 8.123 1.00 0.35 C ATOM 740 C TYR A 50 -7.501 17.487 7.629 1.00 0.29 C ATOM 741 O TYR A 50 -8.450 17.289 8.363 1.00 0.37 O ATOM 742 CB TYR A 50 -5.255 16.217 7.590 1.00 0.34 C ATOM 743 CG TYR A 50 -6.077 15.021 7.086 1.00 0.33 C ATOM 744 CD1 TYR A 50 -7.023 14.413 7.887 1.00 0.39 C ATOM 745 CD2 TYR A 50 -5.853 14.520 5.822 1.00 0.39 C ATOM 746 CE1 TYR A 50 -7.725 13.318 7.432 1.00 0.43 C ATOM 747 CE2 TYR A 50 -6.554 13.425 5.363 1.00 0.41 C ATOM 748 CZ TYR A 50 -7.496 12.815 6.168 1.00 0.40 C ATOM 749 OH TYR A 50 -8.192 11.711 5.718 1.00 0.47 O ATOM 0 H TYR A 50 -6.022 16.528 10.045 1.00 0.37 H new ATOM 0 HA TYR A 50 -5.719 18.404 7.728 1.00 0.35 H new ATOM 0 HB2 TYR A 50 -4.615 16.555 6.775 1.00 0.34 H new ATOM 0 HB3 TYR A 50 -4.599 15.866 8.386 1.00 0.34 H new ATOM 0 HD1 TYR A 50 -7.214 14.798 8.878 1.00 0.39 H new ATOM 0 HD2 TYR A 50 -5.120 14.990 5.184 1.00 0.39 H new ATOM 0 HE1 TYR A 50 -8.460 12.850 8.070 1.00 0.43 H new ATOM 0 HE2 TYR A 50 -6.366 13.043 4.371 1.00 0.41 H new ATOM 0 HH TYR A 50 -7.906 11.493 4.806 1.00 0.47 H new ATOM 759 N ASP A 51 -7.564 17.761 6.351 1.00 0.26 N ATOM 760 CA ASP A 51 -8.822 17.886 5.559 1.00 0.30 C ATOM 761 C ASP A 51 -8.880 16.859 4.429 1.00 0.31 C ATOM 762 O ASP A 51 -7.886 16.327 3.974 1.00 0.39 O ATOM 763 CB ASP A 51 -8.866 19.312 4.989 1.00 0.33 C ATOM 764 CG ASP A 51 -10.025 19.449 3.993 1.00 0.45 C ATOM 765 OD1 ASP A 51 -11.134 19.623 4.471 1.00 0.62 O ATOM 766 OD2 ASP A 51 -9.722 19.355 2.814 1.00 0.56 O ATOM 0 H ASP A 51 -6.727 17.914 5.788 1.00 0.26 H new ATOM 0 HA ASP A 51 -9.682 17.695 6.201 1.00 0.30 H new ATOM 0 HB2 ASP A 51 -8.986 20.032 5.799 1.00 0.33 H new ATOM 0 HB3 ASP A 51 -7.923 19.543 4.494 1.00 0.33 H new ATOM 829 N THR A 56 -6.428 18.678 1.678 1.00 0.38 N ATOM 830 CA THR A 56 -5.455 19.680 2.207 1.00 0.36 C ATOM 831 C THR A 56 -5.227 19.361 3.684 1.00 0.34 C ATOM 832 O THR A 56 -5.825 18.451 4.224 1.00 0.38 O ATOM 833 CB THR A 56 -6.108 21.057 1.964 1.00 0.37 C ATOM 834 OG1 THR A 56 -6.273 21.143 0.553 1.00 0.57 O ATOM 835 CG2 THR A 56 -5.194 22.235 2.280 1.00 0.56 C ATOM 0 HA THR A 56 -4.477 19.667 1.726 1.00 0.36 H new ATOM 0 HB THR A 56 -7.003 21.115 2.583 1.00 0.37 H new ATOM 0 HG1 THR A 56 -6.580 20.279 0.206 1.00 0.57 H new ATOM 0 HG21 THR A 56 -5.722 23.168 2.085 1.00 0.56 H new ATOM 0 HG22 THR A 56 -4.901 22.197 3.329 1.00 0.56 H new ATOM 0 HG23 THR A 56 -4.304 22.184 1.652 1.00 0.56 H new ATOM 843 N PHE A 57 -4.356 20.113 4.297 1.00 0.34 N ATOM 844 CA PHE A 57 -4.047 19.903 5.740 1.00 0.33 C ATOM 845 C PHE A 57 -4.304 21.270 6.397 1.00 0.29 C ATOM 846 O PHE A 57 -4.325 22.274 5.715 1.00 0.32 O ATOM 847 CB PHE A 57 -2.587 19.440 5.809 1.00 0.39 C ATOM 848 CG PHE A 57 -2.405 18.338 6.869 1.00 0.40 C ATOM 849 CD1 PHE A 57 -2.683 18.566 8.195 1.00 0.52 C ATOM 850 CD2 PHE A 57 -1.970 17.077 6.487 1.00 0.36 C ATOM 851 CE1 PHE A 57 -2.538 17.572 9.133 1.00 0.59 C ATOM 852 CE2 PHE A 57 -1.825 16.074 7.426 1.00 0.41 C ATOM 853 CZ PHE A 57 -2.112 16.325 8.751 1.00 0.54 C ATOM 0 H PHE A 57 -3.839 20.873 3.855 1.00 0.34 H new ATOM 0 HA PHE A 57 -4.645 19.150 6.253 1.00 0.33 H new ATOM 0 HB2 PHE A 57 -2.274 19.066 4.834 1.00 0.39 H new ATOM 0 HB3 PHE A 57 -1.944 20.288 6.047 1.00 0.39 H new ATOM 0 HD1 PHE A 57 -3.021 19.543 8.506 1.00 0.52 H new ATOM 0 HD2 PHE A 57 -1.744 16.878 5.450 1.00 0.36 H new ATOM 0 HE1 PHE A 57 -2.759 17.773 10.171 1.00 0.59 H new ATOM 0 HE2 PHE A 57 -1.487 15.094 7.122 1.00 0.41 H new ATOM 0 HZ PHE A 57 -2.002 15.542 9.486 1.00 0.54 H new ATOM 863 N THR A 58 -4.497 21.308 7.686 1.00 0.28 N ATOM 864 CA THR A 58 -4.760 22.609 8.386 1.00 0.26 C ATOM 865 C THR A 58 -4.228 22.768 9.792 1.00 0.28 C ATOM 866 O THR A 58 -4.397 21.906 10.628 1.00 0.54 O ATOM 867 CB THR A 58 -6.254 22.885 8.538 1.00 0.27 C ATOM 868 OG1 THR A 58 -6.928 21.639 8.413 1.00 0.81 O ATOM 869 CG2 THR A 58 -6.832 23.808 7.456 1.00 0.55 C ATOM 0 H THR A 58 -4.485 20.489 8.295 1.00 0.28 H new ATOM 0 HA THR A 58 -4.229 23.293 7.723 1.00 0.26 H new ATOM 0 HB THR A 58 -6.392 23.377 9.501 1.00 0.27 H new ATOM 0 HG1 THR A 58 -6.522 20.985 9.019 1.00 0.81 H new ATOM 0 HG21 THR A 58 -7.897 23.955 7.634 1.00 0.55 H new ATOM 0 HG22 THR A 58 -6.322 24.771 7.489 1.00 0.55 H new ATOM 0 HG23 THR A 58 -6.687 23.354 6.475 1.00 0.55 H new ATOM 877 N VAL A 59 -3.624 23.899 9.992 1.00 0.28 N ATOM 878 CA VAL A 59 -3.062 24.222 11.321 1.00 0.30 C ATOM 879 C VAL A 59 -3.601 25.601 11.696 1.00 0.32 C ATOM 880 O VAL A 59 -3.501 26.553 10.954 1.00 0.57 O ATOM 881 CB VAL A 59 -1.553 24.196 11.192 1.00 0.32 C ATOM 882 CG1 VAL A 59 -1.072 25.265 10.278 1.00 0.36 C ATOM 883 CG2 VAL A 59 -0.876 24.314 12.569 1.00 0.45 C ATOM 0 H VAL A 59 -3.495 24.620 9.282 1.00 0.28 H new ATOM 0 HA VAL A 59 -3.341 23.516 12.103 1.00 0.30 H new ATOM 0 HB VAL A 59 -1.278 23.234 10.760 1.00 0.32 H new ATOM 0 HG11 VAL A 59 0.015 25.220 10.206 1.00 0.36 H new ATOM 0 HG12 VAL A 59 -1.507 25.121 9.289 1.00 0.36 H new ATOM 0 HG13 VAL A 59 -1.370 26.238 10.668 1.00 0.36 H new ATOM 0 HG21 VAL A 59 0.207 24.292 12.445 1.00 0.45 H new ATOM 0 HG22 VAL A 59 -1.169 25.253 13.039 1.00 0.45 H new ATOM 0 HG23 VAL A 59 -1.186 23.480 13.199 1.00 0.45 H new ATOM 893 N THR A 60 -4.174 25.654 12.856 1.00 0.28 N ATOM 894 CA THR A 60 -4.752 26.922 13.383 1.00 0.31 C ATOM 895 C THR A 60 -4.020 27.202 14.692 1.00 0.32 C ATOM 896 O THR A 60 -3.593 26.284 15.365 1.00 0.38 O ATOM 897 CB THR A 60 -6.260 26.740 13.642 1.00 0.38 C ATOM 898 OG1 THR A 60 -6.853 26.359 12.409 1.00 0.49 O ATOM 899 CG2 THR A 60 -6.964 28.048 14.028 1.00 0.52 C ATOM 0 H THR A 60 -4.271 24.854 13.481 1.00 0.28 H new ATOM 0 HA THR A 60 -4.636 27.745 12.678 1.00 0.31 H new ATOM 0 HB THR A 60 -6.366 26.017 14.451 1.00 0.38 H new ATOM 0 HG1 THR A 60 -7.506 25.645 12.567 1.00 0.49 H new ATOM 0 HG21 THR A 60 -8.023 27.855 14.197 1.00 0.52 H new ATOM 0 HG22 THR A 60 -6.518 28.446 14.939 1.00 0.52 H new ATOM 0 HG23 THR A 60 -6.852 28.773 13.222 1.00 0.52 H new