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 9 LYS NZ :NH3+ -127:sc= -1.35 (180deg=-3.97!) USER MOD Set 1.2: A 56 THR OG1 : rot 39:sc= 0.229 USER MOD Set 2.1: A 21 THR OG1 : rot -164:sc= 0.27 USER MOD Set 2.2: A 38 TYR OH : rot 30:sc= 0.238 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.21 USER MOD Single : A 7 THR OG1 : rot -23:sc= 0.164 USER MOD Single : A 8 TYR OH : rot 104:sc= 0.706! USER MOD Single : A 13 ASN : amide:sc= -1.3 K(o=-1.3,f=-0.14) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot -120:sc= -0.2 USER MOD Single : A 30 THR OG1 : rot -130:sc= 0.0251 USER MOD Single : A 33 LYS NZ :NH3+ -132:sc= -1.83 (180deg=-4.57!) USER MOD Single : A 36 LYS NZ :NH3+ -168:sc= -0.0254 (180deg=-0.275) USER MOD Single : A 37 GLN : amide:sc= -0.709 K(o=-0.71,f=0) USER MOD Single : A 40 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 42 ASN : amide:sc= -0.0791 X(o=-0.079,f=0) USER MOD Single : A 49 THR OG1 : rot 180:sc= -0.0484 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 58 THR OG1 : rot 180:sc= -0.129 USER MOD Single : A 60 THR OG1 : rot 47:sc= 0.834 USER MOD ----------------------------------------------------------------- ATOM 76 N THR A 6 2.183 11.820 -3.184 1.00 0.31 N ATOM 77 CA THR A 6 2.158 13.029 -4.049 1.00 0.27 C ATOM 78 C THR A 6 2.428 14.269 -3.194 1.00 0.23 C ATOM 79 O THR A 6 2.786 14.183 -2.035 1.00 0.29 O ATOM 80 CB THR A 6 0.757 13.026 -4.727 1.00 0.32 C ATOM 81 OG1 THR A 6 0.769 14.023 -5.745 1.00 0.46 O ATOM 82 CG2 THR A 6 -0.369 13.451 -3.755 1.00 0.40 C ATOM 0 HA THR A 6 2.930 13.034 -4.819 1.00 0.27 H new ATOM 0 HB THR A 6 0.570 12.015 -5.089 1.00 0.32 H new ATOM 0 HG1 THR A 6 -0.102 14.044 -6.193 1.00 0.46 H new ATOM 0 HG21 THR A 6 -1.326 13.433 -4.276 1.00 0.40 H new ATOM 0 HG22 THR A 6 -0.402 12.761 -2.912 1.00 0.40 H new ATOM 0 HG23 THR A 6 -0.174 14.460 -3.391 1.00 0.40 H new ATOM 90 N THR A 7 2.232 15.392 -3.822 1.00 0.25 N ATOM 91 CA THR A 7 2.447 16.696 -3.145 1.00 0.25 C ATOM 92 C THR A 7 1.110 17.041 -2.482 1.00 0.25 C ATOM 93 O THR A 7 0.064 16.966 -3.098 1.00 0.36 O ATOM 94 CB THR A 7 2.838 17.741 -4.207 1.00 0.33 C ATOM 95 OG1 THR A 7 3.970 17.153 -4.846 1.00 0.40 O ATOM 96 CG2 THR A 7 3.377 19.040 -3.563 1.00 0.43 C ATOM 0 H THR A 7 1.927 15.461 -4.793 1.00 0.25 H new ATOM 0 HA THR A 7 3.244 16.669 -2.402 1.00 0.25 H new ATOM 0 HB THR A 7 1.984 17.982 -4.840 1.00 0.33 H new ATOM 0 HG1 THR A 7 4.389 16.507 -4.240 1.00 0.40 H new ATOM 0 HG21 THR A 7 3.642 19.751 -4.345 1.00 0.43 H new ATOM 0 HG22 THR A 7 2.609 19.474 -2.922 1.00 0.43 H new ATOM 0 HG23 THR A 7 4.260 18.811 -2.967 1.00 0.43 H new ATOM 104 N TYR A 8 1.213 17.411 -1.235 1.00 0.27 N ATOM 105 CA TYR A 8 0.023 17.782 -0.419 1.00 0.29 C ATOM 106 C TYR A 8 0.195 19.244 -0.070 1.00 0.28 C ATOM 107 O TYR A 8 1.272 19.798 -0.189 1.00 0.38 O ATOM 108 CB TYR A 8 -0.001 16.928 0.835 1.00 0.35 C ATOM 109 CG TYR A 8 -1.430 16.631 1.304 1.00 0.39 C ATOM 110 CD1 TYR A 8 -2.165 15.676 0.626 1.00 0.48 C ATOM 111 CD2 TYR A 8 -2.000 17.279 2.381 1.00 0.42 C ATOM 112 CE1 TYR A 8 -3.449 15.370 1.013 1.00 0.57 C ATOM 113 CE2 TYR A 8 -3.288 16.970 2.767 1.00 0.49 C ATOM 114 CZ TYR A 8 -4.021 16.015 2.087 1.00 0.55 C ATOM 115 OH TYR A 8 -5.313 15.711 2.465 1.00 0.69 O ATOM 0 H TYR A 8 2.099 17.473 -0.734 1.00 0.27 H new ATOM 0 HA TYR A 8 -0.914 17.620 -0.951 1.00 0.29 H new ATOM 0 HB2 TYR A 8 0.520 15.990 0.644 1.00 0.35 H new ATOM 0 HB3 TYR A 8 0.542 17.438 1.631 1.00 0.35 H new ATOM 0 HD1 TYR A 8 -1.726 15.164 -0.218 1.00 0.48 H new ATOM 0 HD2 TYR A 8 -1.438 18.027 2.921 1.00 0.42 H new ATOM 0 HE1 TYR A 8 -4.010 14.622 0.473 1.00 0.57 H new ATOM 0 HE2 TYR A 8 -3.729 17.480 3.611 1.00 0.49 H new ATOM 0 HH TYR A 8 -5.295 15.147 3.266 1.00 0.69 H new ATOM 125 N LYS A 9 -0.888 19.807 0.369 1.00 0.24 N ATOM 126 CA LYS A 9 -0.877 21.256 0.744 1.00 0.24 C ATOM 127 C LYS A 9 -1.135 21.496 2.227 1.00 0.23 C ATOM 128 O LYS A 9 -1.710 20.666 2.898 1.00 0.32 O ATOM 129 CB LYS A 9 -1.955 21.976 -0.081 1.00 0.27 C ATOM 130 CG LYS A 9 -1.716 21.737 -1.594 1.00 0.39 C ATOM 131 CD LYS A 9 -2.860 22.329 -2.462 1.00 0.49 C ATOM 132 CE LYS A 9 -2.962 23.858 -2.292 1.00 0.66 C ATOM 133 NZ LYS A 9 -3.672 24.216 -1.027 1.00 0.69 N ATOM 0 H LYS A 9 -1.784 19.334 0.487 1.00 0.24 H new ATOM 0 HA LYS A 9 0.120 21.644 0.534 1.00 0.24 H new ATOM 0 HB2 LYS A 9 -2.943 21.612 0.201 1.00 0.27 H new ATOM 0 HB3 LYS A 9 -1.935 23.044 0.134 1.00 0.27 H new ATOM 0 HG2 LYS A 9 -0.768 22.187 -1.887 1.00 0.39 H new ATOM 0 HG3 LYS A 9 -1.633 20.667 -1.784 1.00 0.39 H new ATOM 0 HD2 LYS A 9 -2.685 22.089 -3.511 1.00 0.49 H new ATOM 0 HD3 LYS A 9 -3.807 21.866 -2.183 1.00 0.49 H new ATOM 0 HE2 LYS A 9 -1.963 24.293 -2.287 1.00 0.66 H new ATOM 0 HE3 LYS A 9 -3.492 24.286 -3.143 1.00 0.66 H new ATOM 0 HZ1 LYS A 9 -4.453 24.869 -1.240 1.00 0.69 H new ATOM 0 HZ2 LYS A 9 -4.052 23.354 -0.586 1.00 0.69 H new ATOM 0 HZ3 LYS A 9 -3.006 24.675 -0.373 1.00 0.69 H new ATOM 147 N LEU A 10 -0.672 22.637 2.676 1.00 0.20 N ATOM 148 CA LEU A 10 -0.838 23.063 4.102 1.00 0.20 C ATOM 149 C LEU A 10 -1.235 24.539 4.223 1.00 0.20 C ATOM 150 O LEU A 10 -0.675 25.360 3.536 1.00 0.33 O ATOM 151 CB LEU A 10 0.493 22.864 4.861 1.00 0.26 C ATOM 152 CG LEU A 10 0.529 23.642 6.222 1.00 0.29 C ATOM 153 CD1 LEU A 10 -0.513 23.053 7.176 1.00 0.37 C ATOM 154 CD2 LEU A 10 1.934 23.592 6.845 1.00 0.34 C ATOM 0 H LEU A 10 -0.171 23.310 2.096 1.00 0.20 H new ATOM 0 HA LEU A 10 -1.633 22.451 4.528 1.00 0.20 H new ATOM 0 HB2 LEU A 10 0.645 21.801 5.049 1.00 0.26 H new ATOM 0 HB3 LEU A 10 1.319 23.198 4.233 1.00 0.26 H new ATOM 0 HG LEU A 10 0.288 24.689 6.038 1.00 0.29 H new ATOM 0 HD11 LEU A 10 -0.487 23.594 8.122 1.00 0.37 H new ATOM 0 HD12 LEU A 10 -1.505 23.144 6.733 1.00 0.37 H new ATOM 0 HD13 LEU A 10 -0.290 22.001 7.354 1.00 0.37 H new ATOM 0 HD21 LEU A 10 1.934 24.139 7.788 1.00 0.34 H new ATOM 0 HD22 LEU A 10 2.215 22.555 7.027 1.00 0.34 H new ATOM 0 HD23 LEU A 10 2.651 24.047 6.162 1.00 0.34 H new ATOM 166 N VAL A 11 -2.173 24.828 5.084 1.00 0.20 N ATOM 167 CA VAL A 11 -2.633 26.232 5.308 1.00 0.19 C ATOM 168 C VAL A 11 -2.405 26.477 6.806 1.00 0.20 C ATOM 169 O VAL A 11 -2.465 25.571 7.615 1.00 0.32 O ATOM 170 CB VAL A 11 -4.129 26.384 4.999 1.00 0.24 C ATOM 171 CG1 VAL A 11 -4.557 27.869 5.111 1.00 0.39 C ATOM 172 CG2 VAL A 11 -4.413 25.905 3.568 1.00 0.46 C ATOM 0 H VAL A 11 -2.652 24.133 5.656 1.00 0.20 H new ATOM 0 HA VAL A 11 -2.100 26.933 4.665 1.00 0.19 H new ATOM 0 HB VAL A 11 -4.689 25.786 5.718 1.00 0.24 H new ATOM 0 HG11 VAL A 11 -5.620 27.959 4.889 1.00 0.39 H new ATOM 0 HG12 VAL A 11 -4.366 28.227 6.123 1.00 0.39 H new ATOM 0 HG13 VAL A 11 -3.986 28.467 4.400 1.00 0.39 H new ATOM 0 HG21 VAL A 11 -5.476 26.014 3.352 1.00 0.46 H new ATOM 0 HG22 VAL A 11 -3.836 26.503 2.863 1.00 0.46 H new ATOM 0 HG23 VAL A 11 -4.129 24.857 3.472 1.00 0.46 H new ATOM 182 N ILE A 12 -2.161 27.710 7.136 1.00 0.17 N ATOM 183 CA ILE A 12 -1.919 28.100 8.561 1.00 0.23 C ATOM 184 C ILE A 12 -3.151 28.953 8.898 1.00 0.32 C ATOM 185 O ILE A 12 -3.506 29.805 8.108 1.00 0.46 O ATOM 186 CB ILE A 12 -0.636 28.967 8.657 1.00 0.33 C ATOM 187 CG1 ILE A 12 0.585 28.331 7.913 1.00 0.39 C ATOM 188 CG2 ILE A 12 -0.291 29.253 10.137 1.00 0.43 C ATOM 189 CD1 ILE A 12 0.972 26.951 8.468 1.00 0.43 C ATOM 0 H ILE A 12 -2.117 28.482 6.471 1.00 0.17 H new ATOM 0 HA ILE A 12 -1.783 27.250 9.229 1.00 0.23 H new ATOM 0 HB ILE A 12 -0.849 29.908 8.151 1.00 0.33 H new ATOM 0 HG12 ILE A 12 0.349 28.237 6.853 1.00 0.39 H new ATOM 0 HG13 ILE A 12 1.441 29.001 7.991 1.00 0.39 H new ATOM 0 HG21 ILE A 12 0.611 29.862 10.189 1.00 0.43 H new ATOM 0 HG22 ILE A 12 -1.117 29.787 10.606 1.00 0.43 H new ATOM 0 HG23 ILE A 12 -0.124 28.311 10.660 1.00 0.43 H new ATOM 0 HD11 ILE A 12 1.825 26.561 7.912 1.00 0.43 H new ATOM 0 HD12 ILE A 12 1.237 27.044 9.521 1.00 0.43 H new ATOM 0 HD13 ILE A 12 0.129 26.268 8.365 1.00 0.43 H new ATOM 201 N ASN A 13 -3.772 28.724 10.026 1.00 0.32 N ATOM 202 CA ASN A 13 -4.976 29.533 10.394 1.00 0.40 C ATOM 203 C ASN A 13 -5.035 29.820 11.904 1.00 0.41 C ATOM 204 O ASN A 13 -5.849 29.251 12.606 1.00 0.42 O ATOM 205 CB ASN A 13 -6.230 28.748 9.911 1.00 0.52 C ATOM 206 CG ASN A 13 -7.534 29.544 10.123 1.00 0.66 C ATOM 207 OD1 ASN A 13 -8.616 29.026 9.937 1.00 0.88 O ATOM 208 ND2 ASN A 13 -7.495 30.792 10.504 1.00 0.73 N ATOM 0 H ASN A 13 -3.500 28.015 10.707 1.00 0.32 H new ATOM 0 HA ASN A 13 -4.931 30.509 9.910 1.00 0.40 H new ATOM 0 HB2 ASN A 13 -6.121 28.508 8.853 1.00 0.52 H new ATOM 0 HB3 ASN A 13 -6.293 27.801 10.448 1.00 0.52 H new ATOM 0 HD21 ASN A 13 -8.362 31.311 10.639 1.00 0.73 H new ATOM 0 HD22 ASN A 13 -6.597 31.248 10.666 1.00 0.73 H new ATOM 299 N GLY A 19 -2.372 32.008 5.392 1.00 0.22 N ATOM 300 CA GLY A 19 -1.656 31.725 4.103 1.00 0.25 C ATOM 301 C GLY A 19 -1.319 30.242 4.003 1.00 0.21 C ATOM 302 O GLY A 19 -1.616 29.500 4.917 1.00 0.26 O ATOM 0 HA2 GLY A 19 -2.279 32.021 3.260 1.00 0.25 H new ATOM 0 HA3 GLY A 19 -0.743 32.317 4.048 1.00 0.25 H new ATOM 306 N GLU A 20 -0.715 29.851 2.903 1.00 0.23 N ATOM 307 CA GLU A 20 -0.346 28.412 2.721 1.00 0.26 C ATOM 308 C GLU A 20 1.089 28.138 2.236 1.00 0.23 C ATOM 309 O GLU A 20 1.793 28.994 1.737 1.00 0.32 O ATOM 310 CB GLU A 20 -1.349 27.778 1.726 1.00 0.33 C ATOM 311 CG GLU A 20 -1.280 28.465 0.343 1.00 0.43 C ATOM 312 CD GLU A 20 -2.192 27.707 -0.638 1.00 0.66 C ATOM 313 OE1 GLU A 20 -1.878 26.555 -0.890 1.00 0.80 O ATOM 314 OE2 GLU A 20 -3.152 28.318 -1.081 1.00 0.91 O ATOM 0 H GLU A 20 -0.464 30.465 2.128 1.00 0.23 H new ATOM 0 HA GLU A 20 -0.391 27.967 3.715 1.00 0.26 H new ATOM 0 HB2 GLU A 20 -1.134 26.715 1.617 1.00 0.33 H new ATOM 0 HB3 GLU A 20 -2.360 27.859 2.125 1.00 0.33 H new ATOM 0 HG2 GLU A 20 -1.595 29.505 0.423 1.00 0.43 H new ATOM 0 HG3 GLU A 20 -0.254 28.470 -0.024 1.00 0.43 H new ATOM 321 N THR A 21 1.427 26.893 2.435 1.00 0.22 N ATOM 322 CA THR A 21 2.743 26.277 2.082 1.00 0.19 C ATOM 323 C THR A 21 2.379 24.867 1.572 1.00 0.18 C ATOM 324 O THR A 21 1.227 24.478 1.604 1.00 0.26 O ATOM 325 CB THR A 21 3.635 26.173 3.343 1.00 0.27 C ATOM 326 OG1 THR A 21 3.448 27.409 4.028 1.00 0.50 O ATOM 327 CG2 THR A 21 5.132 26.172 2.978 1.00 0.35 C ATOM 0 H THR A 21 0.787 26.225 2.865 1.00 0.22 H new ATOM 0 HA THR A 21 3.296 26.860 1.345 1.00 0.19 H new ATOM 0 HB THR A 21 3.379 25.269 3.896 1.00 0.27 H new ATOM 0 HG1 THR A 21 4.161 27.527 4.690 1.00 0.50 H new ATOM 0 HG21 THR A 21 5.728 26.098 3.887 1.00 0.35 H new ATOM 0 HG22 THR A 21 5.348 25.321 2.332 1.00 0.35 H new ATOM 0 HG23 THR A 21 5.380 27.096 2.456 1.00 0.35 H new ATOM 335 N THR A 22 3.354 24.131 1.114 1.00 0.18 N ATOM 336 CA THR A 22 3.093 22.738 0.600 1.00 0.24 C ATOM 337 C THR A 22 4.278 21.792 0.903 1.00 0.23 C ATOM 338 O THR A 22 5.344 22.242 1.281 1.00 0.33 O ATOM 339 CB THR A 22 2.867 22.773 -0.934 1.00 0.36 C ATOM 340 OG1 THR A 22 4.041 23.380 -1.462 1.00 0.45 O ATOM 341 CG2 THR A 22 1.727 23.726 -1.349 1.00 0.40 C ATOM 0 H THR A 22 4.329 24.428 1.070 1.00 0.18 H new ATOM 0 HA THR A 22 2.204 22.363 1.107 1.00 0.24 H new ATOM 0 HB THR A 22 2.638 21.764 -1.279 1.00 0.36 H new ATOM 0 HG1 THR A 22 3.970 23.435 -2.438 1.00 0.45 H new ATOM 0 HG21 THR A 22 1.615 23.709 -2.433 1.00 0.40 H new ATOM 0 HG22 THR A 22 0.796 23.404 -0.883 1.00 0.40 H new ATOM 0 HG23 THR A 22 1.964 24.739 -1.025 1.00 0.40 H new ATOM 349 N THR A 23 4.053 20.509 0.731 1.00 0.25 N ATOM 350 CA THR A 23 5.121 19.477 0.984 1.00 0.28 C ATOM 351 C THR A 23 4.833 18.200 0.175 1.00 0.22 C ATOM 352 O THR A 23 3.848 18.118 -0.523 1.00 0.32 O ATOM 353 CB THR A 23 5.167 19.149 2.517 1.00 0.43 C ATOM 354 OG1 THR A 23 6.435 18.526 2.694 1.00 0.57 O ATOM 355 CG2 THR A 23 4.197 18.013 2.947 1.00 0.52 C ATOM 0 H THR A 23 3.161 20.124 0.421 1.00 0.25 H new ATOM 0 HA THR A 23 6.087 19.871 0.668 1.00 0.28 H new ATOM 0 HB THR A 23 4.941 20.063 3.066 1.00 0.43 H new ATOM 0 HG1 THR A 23 6.308 17.620 3.044 1.00 0.57 H new ATOM 0 HG21 THR A 23 4.287 17.845 4.020 1.00 0.52 H new ATOM 0 HG22 THR A 23 3.173 18.300 2.709 1.00 0.52 H new ATOM 0 HG23 THR A 23 4.450 17.097 2.414 1.00 0.52 H new ATOM 363 N GLU A 24 5.710 17.239 0.310 1.00 0.21 N ATOM 364 CA GLU A 24 5.584 15.924 -0.397 1.00 0.27 C ATOM 365 C GLU A 24 5.371 14.888 0.719 1.00 0.35 C ATOM 366 O GLU A 24 6.096 14.906 1.697 1.00 0.50 O ATOM 367 CB GLU A 24 6.890 15.680 -1.178 1.00 0.35 C ATOM 368 CG GLU A 24 6.951 14.257 -1.789 1.00 0.46 C ATOM 369 CD GLU A 24 5.719 13.931 -2.662 1.00 0.45 C ATOM 370 OE1 GLU A 24 5.424 14.730 -3.539 1.00 0.49 O ATOM 371 OE2 GLU A 24 5.141 12.888 -2.400 1.00 0.52 O ATOM 0 H GLU A 24 6.538 17.313 0.902 1.00 0.21 H new ATOM 0 HA GLU A 24 4.763 15.877 -1.112 1.00 0.27 H new ATOM 0 HB2 GLU A 24 6.978 16.419 -1.974 1.00 0.35 H new ATOM 0 HB3 GLU A 24 7.741 15.824 -0.513 1.00 0.35 H new ATOM 0 HG2 GLU A 24 7.854 14.163 -2.392 1.00 0.46 H new ATOM 0 HG3 GLU A 24 7.027 13.524 -0.986 1.00 0.46 H new ATOM 378 N ALA A 25 4.397 14.021 0.556 1.00 0.34 N ATOM 379 CA ALA A 25 4.134 12.989 1.614 1.00 0.47 C ATOM 380 C ALA A 25 4.034 11.580 1.040 1.00 0.45 C ATOM 381 O ALA A 25 4.104 11.391 -0.157 1.00 0.53 O ATOM 382 CB ALA A 25 2.828 13.366 2.327 1.00 0.56 C ATOM 0 H ALA A 25 3.779 13.982 -0.254 1.00 0.34 H new ATOM 0 HA ALA A 25 4.972 12.979 2.311 1.00 0.47 H new ATOM 0 HB1 ALA A 25 2.612 12.631 3.103 1.00 0.56 H new ATOM 0 HB2 ALA A 25 2.932 14.352 2.780 1.00 0.56 H new ATOM 0 HB3 ALA A 25 2.011 13.383 1.605 1.00 0.56 H new ATOM 388 N VAL A 26 3.876 10.642 1.939 1.00 0.46 N ATOM 389 CA VAL A 26 3.749 9.197 1.594 1.00 0.49 C ATOM 390 C VAL A 26 2.367 8.813 2.147 1.00 0.50 C ATOM 391 O VAL A 26 1.504 8.339 1.434 1.00 0.54 O ATOM 392 CB VAL A 26 4.894 8.431 2.292 1.00 0.49 C ATOM 393 CG1 VAL A 26 4.838 6.937 1.920 1.00 0.56 C ATOM 394 CG2 VAL A 26 6.253 8.990 1.809 1.00 0.56 C ATOM 0 H VAL A 26 3.828 10.830 2.940 1.00 0.46 H new ATOM 0 HA VAL A 26 3.823 8.969 0.531 1.00 0.49 H new ATOM 0 HB VAL A 26 4.786 8.551 3.370 1.00 0.49 H new ATOM 0 HG11 VAL A 26 5.650 6.407 2.418 1.00 0.56 H new ATOM 0 HG12 VAL A 26 3.883 6.518 2.238 1.00 0.56 H new ATOM 0 HG13 VAL A 26 4.941 6.827 0.841 1.00 0.56 H new ATOM 0 HG21 VAL A 26 7.063 8.451 2.300 1.00 0.56 H new ATOM 0 HG22 VAL A 26 6.335 8.864 0.729 1.00 0.56 H new ATOM 0 HG23 VAL A 26 6.319 10.049 2.057 1.00 0.56 H new ATOM 404 N ASP A 27 2.233 9.040 3.429 1.00 0.50 N ATOM 405 CA ASP A 27 0.971 8.753 4.177 1.00 0.51 C ATOM 406 C ASP A 27 0.456 10.041 4.839 1.00 0.53 C ATOM 407 O ASP A 27 1.165 11.025 4.933 1.00 0.67 O ATOM 408 CB ASP A 27 1.255 7.701 5.262 1.00 0.51 C ATOM 409 CG ASP A 27 1.317 6.285 4.667 1.00 0.61 C ATOM 410 OD1 ASP A 27 2.137 6.031 3.801 1.00 0.73 O ATOM 411 OD2 ASP A 27 0.506 5.508 5.133 1.00 0.77 O ATOM 0 H ASP A 27 2.977 9.428 4.010 1.00 0.50 H new ATOM 0 HA ASP A 27 0.217 8.377 3.486 1.00 0.51 H new ATOM 0 HB2 ASP A 27 2.199 7.931 5.756 1.00 0.51 H new ATOM 0 HB3 ASP A 27 0.477 7.743 6.025 1.00 0.51 H new ATOM 416 N ALA A 28 -0.776 9.989 5.284 1.00 0.54 N ATOM 417 CA ALA A 28 -1.413 11.167 5.959 1.00 0.61 C ATOM 418 C ALA A 28 -0.484 11.640 7.088 1.00 0.52 C ATOM 419 O ALA A 28 -0.166 12.807 7.213 1.00 0.65 O ATOM 420 CB ALA A 28 -2.777 10.734 6.521 1.00 0.76 C ATOM 0 H ALA A 28 -1.377 9.169 5.208 1.00 0.54 H new ATOM 0 HA ALA A 28 -1.566 11.987 5.257 1.00 0.61 H new ATOM 0 HB1 ALA A 28 -3.252 11.581 7.015 1.00 0.76 H new ATOM 0 HB2 ALA A 28 -3.412 10.386 5.706 1.00 0.76 H new ATOM 0 HB3 ALA A 28 -2.635 9.927 7.240 1.00 0.76 H new ATOM 426 N ALA A 29 -0.072 10.682 7.881 1.00 0.53 N ATOM 427 CA ALA A 29 0.839 10.976 9.025 1.00 0.48 C ATOM 428 C ALA A 29 2.131 11.620 8.501 1.00 0.46 C ATOM 429 O ALA A 29 2.548 12.632 9.021 1.00 0.55 O ATOM 430 CB ALA A 29 1.153 9.663 9.758 1.00 0.54 C ATOM 0 H ALA A 29 -0.332 9.701 7.782 1.00 0.53 H new ATOM 0 HA ALA A 29 0.362 11.670 9.717 1.00 0.48 H new ATOM 0 HB1 ALA A 29 1.819 9.865 10.597 1.00 0.54 H new ATOM 0 HB2 ALA A 29 0.227 9.222 10.127 1.00 0.54 H new ATOM 0 HB3 ALA A 29 1.636 8.969 9.070 1.00 0.54 H new ATOM 436 N THR A 30 2.736 11.029 7.494 1.00 0.49 N ATOM 437 CA THR A 30 4.005 11.601 6.923 1.00 0.52 C ATOM 438 C THR A 30 3.837 13.107 6.693 1.00 0.53 C ATOM 439 O THR A 30 4.631 13.906 7.152 1.00 0.55 O ATOM 440 CB THR A 30 4.339 10.931 5.574 1.00 0.66 C ATOM 441 OG1 THR A 30 4.376 9.538 5.849 1.00 0.69 O ATOM 442 CG2 THR A 30 5.783 11.258 5.147 1.00 0.76 C ATOM 0 H THR A 30 2.407 10.176 7.042 1.00 0.49 H new ATOM 0 HA THR A 30 4.813 11.417 7.631 1.00 0.52 H new ATOM 0 HB THR A 30 3.624 11.251 4.816 1.00 0.66 H new ATOM 0 HG1 THR A 30 5.203 9.155 5.489 1.00 0.69 H new ATOM 0 HG21 THR A 30 5.998 10.776 4.193 1.00 0.76 H new ATOM 0 HG22 THR A 30 5.896 12.337 5.042 1.00 0.76 H new ATOM 0 HG23 THR A 30 6.478 10.893 5.903 1.00 0.76 H new ATOM 450 N ALA A 31 2.791 13.433 5.974 1.00 0.52 N ATOM 451 CA ALA A 31 2.495 14.866 5.672 1.00 0.54 C ATOM 452 C ALA A 31 2.509 15.665 6.968 1.00 0.50 C ATOM 453 O ALA A 31 3.261 16.613 7.087 1.00 0.53 O ATOM 454 CB ALA A 31 1.106 14.994 5.022 1.00 0.60 C ATOM 0 H ALA A 31 2.127 12.765 5.582 1.00 0.52 H new ATOM 0 HA ALA A 31 3.251 15.248 4.986 1.00 0.54 H new ATOM 0 HB1 ALA A 31 0.901 16.042 4.806 1.00 0.60 H new ATOM 0 HB2 ALA A 31 1.084 14.422 4.095 1.00 0.60 H new ATOM 0 HB3 ALA A 31 0.348 14.609 5.704 1.00 0.60 H new ATOM 460 N GLU A 32 1.677 15.247 7.892 1.00 0.49 N ATOM 461 CA GLU A 32 1.599 15.948 9.204 1.00 0.44 C ATOM 462 C GLU A 32 2.990 16.121 9.821 1.00 0.39 C ATOM 463 O GLU A 32 3.284 17.181 10.317 1.00 0.51 O ATOM 464 CB GLU A 32 0.704 15.150 10.167 1.00 0.47 C ATOM 465 CG GLU A 32 0.422 16.048 11.415 1.00 0.47 C ATOM 466 CD GLU A 32 -0.707 15.509 12.324 1.00 0.55 C ATOM 467 OE1 GLU A 32 -1.245 14.449 12.040 1.00 0.66 O ATOM 468 OE2 GLU A 32 -0.973 16.218 13.281 1.00 0.70 O ATOM 0 H GLU A 32 1.050 14.449 7.790 1.00 0.49 H new ATOM 0 HA GLU A 32 1.172 16.937 9.037 1.00 0.44 H new ATOM 0 HB2 GLU A 32 -0.230 14.872 9.678 1.00 0.47 H new ATOM 0 HB3 GLU A 32 1.195 14.224 10.466 1.00 0.47 H new ATOM 0 HG2 GLU A 32 1.337 16.139 12.001 1.00 0.47 H new ATOM 0 HG3 GLU A 32 0.158 17.051 11.078 1.00 0.47 H new ATOM 475 N LYS A 33 3.807 15.098 9.784 1.00 0.43 N ATOM 476 CA LYS A 33 5.185 15.192 10.367 1.00 0.39 C ATOM 477 C LYS A 33 6.049 16.270 9.688 1.00 0.37 C ATOM 478 O LYS A 33 6.608 17.104 10.371 1.00 0.41 O ATOM 479 CB LYS A 33 5.873 13.809 10.240 1.00 0.44 C ATOM 480 CG LYS A 33 7.250 13.837 10.964 1.00 0.50 C ATOM 481 CD LYS A 33 7.918 12.432 11.022 1.00 0.57 C ATOM 482 CE LYS A 33 8.309 11.902 9.623 1.00 0.85 C ATOM 483 NZ LYS A 33 7.106 11.478 8.848 1.00 1.04 N ATOM 0 H LYS A 33 3.578 14.193 9.372 1.00 0.43 H new ATOM 0 HA LYS A 33 5.086 15.484 11.413 1.00 0.39 H new ATOM 0 HB2 LYS A 33 5.239 13.036 10.674 1.00 0.44 H new ATOM 0 HB3 LYS A 33 6.010 13.556 9.189 1.00 0.44 H new ATOM 0 HG2 LYS A 33 7.914 14.531 10.449 1.00 0.50 H new ATOM 0 HG3 LYS A 33 7.117 14.215 11.978 1.00 0.50 H new ATOM 0 HD2 LYS A 33 8.808 12.482 11.649 1.00 0.57 H new ATOM 0 HD3 LYS A 33 7.234 11.728 11.495 1.00 0.57 H new ATOM 0 HE2 LYS A 33 8.843 12.678 9.074 1.00 0.85 H new ATOM 0 HE3 LYS A 33 8.992 11.059 9.729 1.00 0.85 H new ATOM 0 HZ1 LYS A 33 7.272 10.538 8.436 1.00 1.04 H new ATOM 0 HZ2 LYS A 33 6.282 11.438 9.481 1.00 1.04 H new ATOM 0 HZ3 LYS A 33 6.925 12.163 8.086 1.00 1.04 H new ATOM 497 N VAL A 34 6.145 16.249 8.380 1.00 0.39 N ATOM 498 CA VAL A 34 6.988 17.293 7.695 1.00 0.38 C ATOM 499 C VAL A 34 6.386 18.667 7.966 1.00 0.33 C ATOM 500 O VAL A 34 7.077 19.578 8.383 1.00 0.34 O ATOM 501 CB VAL A 34 7.025 16.995 6.166 1.00 0.46 C ATOM 502 CG1 VAL A 34 7.959 18.009 5.463 1.00 0.50 C ATOM 503 CG2 VAL A 34 7.584 15.574 5.920 1.00 0.61 C ATOM 0 H VAL A 34 5.690 15.574 7.765 1.00 0.39 H new ATOM 0 HA VAL A 34 8.009 17.274 8.077 1.00 0.38 H new ATOM 0 HB VAL A 34 6.012 17.073 5.770 1.00 0.46 H new ATOM 0 HG11 VAL A 34 7.984 17.800 4.394 1.00 0.50 H new ATOM 0 HG12 VAL A 34 7.587 19.020 5.626 1.00 0.50 H new ATOM 0 HG13 VAL A 34 8.965 17.922 5.873 1.00 0.50 H new ATOM 0 HG21 VAL A 34 7.607 15.372 4.849 1.00 0.61 H new ATOM 0 HG22 VAL A 34 8.594 15.505 6.324 1.00 0.61 H new ATOM 0 HG23 VAL A 34 6.945 14.841 6.413 1.00 0.61 H new ATOM 513 N PHE A 35 5.107 18.778 7.728 1.00 0.34 N ATOM 514 CA PHE A 35 4.423 20.073 7.964 1.00 0.33 C ATOM 515 C PHE A 35 4.617 20.493 9.430 1.00 0.34 C ATOM 516 O PHE A 35 4.826 21.654 9.704 1.00 0.41 O ATOM 517 CB PHE A 35 2.926 19.921 7.644 1.00 0.37 C ATOM 518 CG PHE A 35 2.610 20.027 6.132 1.00 0.35 C ATOM 519 CD1 PHE A 35 3.223 20.981 5.330 1.00 0.38 C ATOM 520 CD2 PHE A 35 1.677 19.179 5.558 1.00 0.41 C ATOM 521 CE1 PHE A 35 2.908 21.087 3.992 1.00 0.43 C ATOM 522 CE2 PHE A 35 1.362 19.286 4.215 1.00 0.44 C ATOM 523 CZ PHE A 35 1.977 20.242 3.432 1.00 0.42 C ATOM 0 H PHE A 35 4.510 18.027 7.381 1.00 0.34 H new ATOM 0 HA PHE A 35 4.848 20.842 7.318 1.00 0.33 H new ATOM 0 HB2 PHE A 35 2.578 18.957 8.014 1.00 0.37 H new ATOM 0 HB3 PHE A 35 2.367 20.688 8.180 1.00 0.37 H new ATOM 0 HD1 PHE A 35 3.956 21.648 5.760 1.00 0.38 H new ATOM 0 HD2 PHE A 35 1.192 18.428 6.164 1.00 0.41 H new ATOM 0 HE1 PHE A 35 3.393 21.835 3.382 1.00 0.43 H new ATOM 0 HE2 PHE A 35 0.633 18.620 3.778 1.00 0.44 H new ATOM 0 HZ PHE A 35 1.729 20.327 2.384 1.00 0.42 H new ATOM 533 N LYS A 36 4.549 19.546 10.334 1.00 0.31 N ATOM 534 CA LYS A 36 4.726 19.850 11.789 1.00 0.32 C ATOM 535 C LYS A 36 6.114 20.444 11.967 1.00 0.27 C ATOM 536 O LYS A 36 6.201 21.525 12.500 1.00 0.29 O ATOM 537 CB LYS A 36 4.555 18.534 12.611 1.00 0.40 C ATOM 538 CG LYS A 36 4.682 18.762 14.151 1.00 0.59 C ATOM 539 CD LYS A 36 6.154 18.878 14.662 1.00 0.65 C ATOM 540 CE LYS A 36 6.960 17.593 14.367 1.00 0.80 C ATOM 541 NZ LYS A 36 6.311 16.410 15.006 1.00 1.05 N ATOM 0 H LYS A 36 4.376 18.563 10.123 1.00 0.31 H new ATOM 0 HA LYS A 36 3.982 20.562 12.146 1.00 0.32 H new ATOM 0 HB2 LYS A 36 3.580 18.098 12.392 1.00 0.40 H new ATOM 0 HB3 LYS A 36 5.306 17.811 12.292 1.00 0.40 H new ATOM 0 HG2 LYS A 36 4.144 19.672 14.418 1.00 0.59 H new ATOM 0 HG3 LYS A 36 4.193 17.938 14.671 1.00 0.59 H new ATOM 0 HD2 LYS A 36 6.639 19.730 14.186 1.00 0.65 H new ATOM 0 HD3 LYS A 36 6.154 19.070 15.735 1.00 0.65 H new ATOM 0 HE2 LYS A 36 7.029 17.439 13.290 1.00 0.80 H new ATOM 0 HE3 LYS A 36 7.978 17.702 14.740 1.00 0.80 H new ATOM 0 HZ1 LYS A 36 6.961 15.598 14.974 1.00 1.05 H new ATOM 0 HZ2 LYS A 36 6.082 16.632 15.996 1.00 1.05 H new ATOM 0 HZ3 LYS A 36 5.437 16.174 14.493 1.00 1.05 H new ATOM 555 N GLN A 37 7.153 19.759 11.540 1.00 0.28 N ATOM 556 CA GLN A 37 8.550 20.303 11.683 1.00 0.28 C ATOM 557 C GLN A 37 8.535 21.801 11.327 1.00 0.26 C ATOM 558 O GLN A 37 8.948 22.640 12.100 1.00 0.30 O ATOM 559 CB GLN A 37 9.473 19.518 10.734 1.00 0.39 C ATOM 560 CG GLN A 37 10.940 19.972 10.934 1.00 0.50 C ATOM 561 CD GLN A 37 11.896 19.212 9.995 1.00 0.75 C ATOM 562 OE1 GLN A 37 13.095 19.403 10.036 1.00 0.93 O ATOM 563 NE2 GLN A 37 11.428 18.349 9.133 1.00 0.99 N ATOM 0 H GLN A 37 7.095 18.842 11.096 1.00 0.28 H new ATOM 0 HA GLN A 37 8.916 20.193 12.704 1.00 0.28 H new ATOM 0 HB2 GLN A 37 9.384 18.449 10.927 1.00 0.39 H new ATOM 0 HB3 GLN A 37 9.170 19.681 9.700 1.00 0.39 H new ATOM 0 HG2 GLN A 37 11.020 21.043 10.748 1.00 0.50 H new ATOM 0 HG3 GLN A 37 11.236 19.806 11.970 1.00 0.50 H new ATOM 0 HE21 GLN A 37 10.425 18.173 9.081 1.00 0.99 H new ATOM 0 HE22 GLN A 37 12.066 17.851 8.512 1.00 0.99 H new ATOM 572 N TYR A 38 8.037 22.064 10.146 1.00 0.30 N ATOM 573 CA TYR A 38 7.934 23.468 9.628 1.00 0.32 C ATOM 574 C TYR A 38 7.169 24.374 10.619 1.00 0.30 C ATOM 575 O TYR A 38 7.678 25.365 11.101 1.00 0.37 O ATOM 576 CB TYR A 38 7.228 23.375 8.256 1.00 0.35 C ATOM 577 CG TYR A 38 6.743 24.736 7.721 1.00 0.34 C ATOM 578 CD1 TYR A 38 7.638 25.726 7.354 1.00 0.42 C ATOM 579 CD2 TYR A 38 5.383 24.976 7.591 1.00 0.52 C ATOM 580 CE1 TYR A 38 7.184 26.934 6.865 1.00 0.52 C ATOM 581 CE2 TYR A 38 4.930 26.186 7.099 1.00 0.60 C ATOM 582 CZ TYR A 38 5.826 27.172 6.731 1.00 0.55 C ATOM 583 OH TYR A 38 5.353 28.365 6.227 1.00 0.71 O ATOM 0 H TYR A 38 7.690 21.352 9.504 1.00 0.30 H new ATOM 0 HA TYR A 38 8.918 23.925 9.518 1.00 0.32 H new ATOM 0 HB2 TYR A 38 7.913 22.933 7.533 1.00 0.35 H new ATOM 0 HB3 TYR A 38 6.375 22.702 8.340 1.00 0.35 H new ATOM 0 HD1 TYR A 38 8.699 25.552 7.451 1.00 0.42 H new ATOM 0 HD2 TYR A 38 4.674 24.213 7.876 1.00 0.52 H new ATOM 0 HE1 TYR A 38 7.893 27.699 6.585 1.00 0.52 H new ATOM 0 HE2 TYR A 38 3.869 26.362 7.002 1.00 0.60 H new ATOM 0 HH TYR A 38 6.004 28.734 5.594 1.00 0.71 H new ATOM 593 N ALA A 39 5.950 24.001 10.898 1.00 0.30 N ATOM 594 CA ALA A 39 5.088 24.780 11.841 1.00 0.33 C ATOM 595 C ALA A 39 5.713 24.948 13.229 1.00 0.35 C ATOM 596 O ALA A 39 5.465 25.936 13.885 1.00 0.45 O ATOM 597 CB ALA A 39 3.742 24.071 11.960 1.00 0.35 C ATOM 0 H ALA A 39 5.504 23.172 10.505 1.00 0.30 H new ATOM 0 HA ALA A 39 4.971 25.785 11.435 1.00 0.33 H new ATOM 0 HB1 ALA A 39 3.099 24.624 12.644 1.00 0.35 H new ATOM 0 HB2 ALA A 39 3.270 24.020 10.979 1.00 0.35 H new ATOM 0 HB3 ALA A 39 3.895 23.062 12.342 1.00 0.35 H new ATOM 603 N ASN A 40 6.497 23.988 13.643 1.00 0.35 N ATOM 604 CA ASN A 40 7.163 24.047 14.979 1.00 0.38 C ATOM 605 C ASN A 40 8.219 25.145 14.855 1.00 0.41 C ATOM 606 O ASN A 40 8.216 26.076 15.636 1.00 0.50 O ATOM 607 CB ASN A 40 7.808 22.677 15.277 1.00 0.38 C ATOM 608 CG ASN A 40 8.497 22.717 16.646 1.00 0.41 C ATOM 609 OD1 ASN A 40 7.867 22.873 17.673 1.00 0.62 O ATOM 610 ND2 ASN A 40 9.794 22.581 16.701 1.00 0.51 N ATOM 0 H ASN A 40 6.708 23.150 13.102 1.00 0.35 H new ATOM 0 HA ASN A 40 6.472 24.265 15.794 1.00 0.38 H new ATOM 0 HB2 ASN A 40 7.048 21.896 15.264 1.00 0.38 H new ATOM 0 HB3 ASN A 40 8.533 22.429 14.501 1.00 0.38 H new ATOM 0 HD21 ASN A 40 10.272 22.606 17.602 1.00 0.51 H new ATOM 0 HD22 ASN A 40 10.330 22.450 15.843 1.00 0.51 H new ATOM 617 N ASP A 41 9.081 24.981 13.876 1.00 0.37 N ATOM 618 CA ASP A 41 10.178 25.962 13.592 1.00 0.38 C ATOM 619 C ASP A 41 9.601 27.377 13.738 1.00 0.44 C ATOM 620 O ASP A 41 10.122 28.211 14.451 1.00 0.53 O ATOM 621 CB ASP A 41 10.682 25.727 12.167 1.00 0.40 C ATOM 622 CG ASP A 41 11.806 26.716 11.812 1.00 0.45 C ATOM 623 OD1 ASP A 41 12.851 26.606 12.432 1.00 0.53 O ATOM 624 OD2 ASP A 41 11.551 27.528 10.938 1.00 0.68 O ATOM 0 H ASP A 41 9.067 24.181 13.243 1.00 0.37 H new ATOM 0 HA ASP A 41 11.011 25.840 14.284 1.00 0.38 H new ATOM 0 HB2 ASP A 41 11.048 24.705 12.070 1.00 0.40 H new ATOM 0 HB3 ASP A 41 9.858 25.839 11.462 1.00 0.40 H new ATOM 629 N ASN A 42 8.518 27.561 13.024 1.00 0.47 N ATOM 630 CA ASN A 42 7.785 28.866 13.021 1.00 0.58 C ATOM 631 C ASN A 42 7.326 29.220 14.456 1.00 0.62 C ATOM 632 O ASN A 42 7.714 30.238 14.993 1.00 0.77 O ATOM 633 CB ASN A 42 6.580 28.731 12.084 1.00 0.59 C ATOM 634 CG ASN A 42 5.880 30.085 11.955 1.00 0.81 C ATOM 635 OD1 ASN A 42 6.262 30.922 11.164 1.00 1.19 O ATOM 636 ND2 ASN A 42 4.856 30.341 12.724 1.00 0.93 N ATOM 0 H ASN A 42 8.102 26.845 12.429 1.00 0.47 H new ATOM 0 HA ASN A 42 8.436 29.668 12.672 1.00 0.58 H new ATOM 0 HB2 ASN A 42 6.905 28.383 11.104 1.00 0.59 H new ATOM 0 HB3 ASN A 42 5.885 27.986 12.472 1.00 0.59 H new ATOM 0 HD21 ASN A 42 4.381 31.241 12.658 1.00 0.93 H new ATOM 0 HD22 ASN A 42 4.531 29.641 13.391 1.00 0.93 H new ATOM 643 N GLY A 43 6.511 28.357 15.017 1.00 0.54 N ATOM 644 CA GLY A 43 5.962 28.529 16.399 1.00 0.64 C ATOM 645 C GLY A 43 4.429 28.620 16.389 1.00 0.54 C ATOM 646 O GLY A 43 3.860 29.425 17.098 1.00 0.60 O ATOM 0 H GLY A 43 6.193 27.507 14.552 1.00 0.54 H new ATOM 0 HA2 GLY A 43 6.274 27.691 17.022 1.00 0.64 H new ATOM 0 HA3 GLY A 43 6.378 29.431 16.847 1.00 0.64 H new ATOM 650 N VAL A 44 3.813 27.790 15.580 1.00 0.44 N ATOM 651 CA VAL A 44 2.315 27.755 15.458 1.00 0.36 C ATOM 652 C VAL A 44 1.800 26.302 15.586 1.00 0.40 C ATOM 653 O VAL A 44 1.878 25.526 14.655 1.00 0.76 O ATOM 654 CB VAL A 44 1.939 28.416 14.075 1.00 0.35 C ATOM 655 CG1 VAL A 44 2.619 27.730 12.863 1.00 0.47 C ATOM 656 CG2 VAL A 44 0.404 28.403 13.890 1.00 0.44 C ATOM 0 H VAL A 44 4.296 27.118 14.984 1.00 0.44 H new ATOM 0 HA VAL A 44 1.836 28.315 16.261 1.00 0.36 H new ATOM 0 HB VAL A 44 2.311 29.440 14.105 1.00 0.35 H new ATOM 0 HG11 VAL A 44 2.318 28.233 11.944 1.00 0.47 H new ATOM 0 HG12 VAL A 44 3.702 27.790 12.972 1.00 0.47 H new ATOM 0 HG13 VAL A 44 2.316 26.684 12.820 1.00 0.47 H new ATOM 0 HG21 VAL A 44 0.149 28.860 12.934 1.00 0.44 H new ATOM 0 HG22 VAL A 44 0.044 27.374 13.908 1.00 0.44 H new ATOM 0 HG23 VAL A 44 -0.065 28.965 14.698 1.00 0.44 H new ATOM 666 N ASP A 45 1.295 25.964 16.746 1.00 0.33 N ATOM 667 CA ASP A 45 0.767 24.578 16.986 1.00 0.32 C ATOM 668 C ASP A 45 -0.375 24.467 18.026 1.00 0.39 C ATOM 669 O ASP A 45 -0.127 24.421 19.214 1.00 0.87 O ATOM 670 CB ASP A 45 1.993 23.695 17.380 1.00 0.39 C ATOM 671 CG ASP A 45 2.955 24.462 18.311 1.00 0.54 C ATOM 672 OD1 ASP A 45 2.594 24.654 19.459 1.00 0.70 O ATOM 673 OD2 ASP A 45 4.007 24.823 17.808 1.00 0.86 O ATOM 0 H ASP A 45 1.224 26.592 17.547 1.00 0.33 H new ATOM 0 HA ASP A 45 0.288 24.236 16.069 1.00 0.32 H new ATOM 0 HB2 ASP A 45 1.647 22.788 17.877 1.00 0.39 H new ATOM 0 HB3 ASP A 45 2.524 23.383 16.481 1.00 0.39 H new ATOM 678 N GLY A 46 -1.599 24.432 17.549 1.00 0.28 N ATOM 679 CA GLY A 46 -2.798 24.323 18.453 1.00 0.28 C ATOM 680 C GLY A 46 -3.570 23.031 18.121 1.00 0.27 C ATOM 681 O GLY A 46 -3.537 22.069 18.864 1.00 0.38 O ATOM 0 H GLY A 46 -1.824 24.475 16.555 1.00 0.28 H new ATOM 0 HA2 GLY A 46 -2.482 24.314 19.496 1.00 0.28 H new ATOM 0 HA3 GLY A 46 -3.445 25.190 18.324 1.00 0.28 H new ATOM 685 N GLU A 47 -4.237 23.073 16.998 1.00 0.24 N ATOM 686 CA GLU A 47 -5.057 21.942 16.461 1.00 0.28 C ATOM 687 C GLU A 47 -4.362 21.747 15.116 1.00 0.26 C ATOM 688 O GLU A 47 -4.512 22.540 14.209 1.00 0.38 O ATOM 689 CB GLU A 47 -6.517 22.395 16.298 1.00 0.34 C ATOM 690 CG GLU A 47 -7.362 21.217 15.756 1.00 0.41 C ATOM 691 CD GLU A 47 -8.813 21.677 15.519 1.00 0.57 C ATOM 692 OE1 GLU A 47 -9.436 22.042 16.505 1.00 0.80 O ATOM 693 OE2 GLU A 47 -9.217 21.641 14.367 1.00 0.67 O ATOM 0 H GLU A 47 -4.246 23.896 16.396 1.00 0.24 H new ATOM 0 HA GLU A 47 -5.109 21.042 17.074 1.00 0.28 H new ATOM 0 HB2 GLU A 47 -6.914 22.732 17.256 1.00 0.34 H new ATOM 0 HB3 GLU A 47 -6.573 23.242 15.614 1.00 0.34 H new ATOM 0 HG2 GLU A 47 -6.932 20.848 14.825 1.00 0.41 H new ATOM 0 HG3 GLU A 47 -7.345 20.389 16.465 1.00 0.41 H new ATOM 700 N TRP A 48 -3.622 20.680 15.051 1.00 0.24 N ATOM 701 CA TRP A 48 -2.843 20.328 13.826 1.00 0.24 C ATOM 702 C TRP A 48 -3.499 19.097 13.185 1.00 0.26 C ATOM 703 O TRP A 48 -3.252 17.976 13.592 1.00 0.41 O ATOM 704 CB TRP A 48 -1.478 20.077 14.342 1.00 0.31 C ATOM 705 CG TRP A 48 -0.283 20.568 13.530 1.00 0.32 C ATOM 706 CD1 TRP A 48 0.884 20.746 14.181 1.00 0.42 C ATOM 707 CD2 TRP A 48 -0.126 20.895 12.229 1.00 0.29 C ATOM 708 NE1 TRP A 48 1.703 21.175 13.252 1.00 0.41 N ATOM 709 CE2 TRP A 48 1.186 21.295 12.046 1.00 0.33 C ATOM 710 CE3 TRP A 48 -0.975 20.908 11.147 1.00 0.28 C ATOM 711 CZ2 TRP A 48 1.640 21.700 10.820 1.00 0.33 C ATOM 712 CZ3 TRP A 48 -0.521 21.314 9.915 1.00 0.33 C ATOM 713 CH2 TRP A 48 0.784 21.708 9.757 1.00 0.33 C ATOM 0 H TRP A 48 -3.519 20.015 15.817 1.00 0.24 H new ATOM 0 HA TRP A 48 -2.815 21.091 13.048 1.00 0.24 H new ATOM 0 HB2 TRP A 48 -1.412 20.528 15.332 1.00 0.31 H new ATOM 0 HB3 TRP A 48 -1.368 19.001 14.474 1.00 0.31 H new ATOM 0 HD1 TRP A 48 1.095 20.575 15.226 1.00 0.42 H new ATOM 0 HE1 TRP A 48 2.678 21.401 13.450 1.00 0.41 H new ATOM 0 HE3 TRP A 48 -2.003 20.598 11.266 1.00 0.28 H new ATOM 0 HZ2 TRP A 48 2.667 22.011 10.695 1.00 0.33 H new ATOM 0 HZ3 TRP A 48 -1.193 21.323 9.069 1.00 0.33 H new ATOM 0 HH2 TRP A 48 1.135 22.026 8.787 1.00 0.33 H new ATOM 724 N THR A 49 -4.323 19.338 12.204 1.00 0.22 N ATOM 725 CA THR A 49 -5.019 18.197 11.520 1.00 0.29 C ATOM 726 C THR A 49 -5.152 18.453 10.034 1.00 0.27 C ATOM 727 O THR A 49 -4.625 19.421 9.543 1.00 0.36 O ATOM 728 CB THR A 49 -6.427 17.982 12.110 1.00 0.38 C ATOM 729 OG1 THR A 49 -6.401 18.440 13.457 1.00 0.47 O ATOM 730 CG2 THR A 49 -6.593 16.472 12.282 1.00 0.55 C ATOM 0 H THR A 49 -4.548 20.265 11.844 1.00 0.22 H new ATOM 0 HA THR A 49 -4.412 17.306 11.682 1.00 0.29 H new ATOM 0 HB THR A 49 -7.182 18.465 11.490 1.00 0.38 H new ATOM 0 HG1 THR A 49 -7.285 18.318 13.861 1.00 0.47 H new ATOM 0 HG21 THR A 49 -7.577 16.259 12.699 1.00 0.55 H new ATOM 0 HG22 THR A 49 -6.496 15.983 11.313 1.00 0.55 H new ATOM 0 HG23 THR A 49 -5.824 16.096 12.957 1.00 0.55 H new ATOM 738 N TYR A 50 -5.855 17.584 9.357 1.00 0.30 N ATOM 739 CA TYR A 50 -6.045 17.730 7.886 1.00 0.33 C ATOM 740 C TYR A 50 -7.469 17.973 7.353 1.00 0.34 C ATOM 741 O TYR A 50 -8.457 17.870 8.051 1.00 0.48 O ATOM 742 CB TYR A 50 -5.385 16.453 7.299 1.00 0.51 C ATOM 743 CG TYR A 50 -6.326 15.453 6.603 1.00 0.52 C ATOM 744 CD1 TYR A 50 -7.373 14.854 7.279 1.00 0.54 C ATOM 745 CD2 TYR A 50 -6.109 15.130 5.279 1.00 0.71 C ATOM 746 CE1 TYR A 50 -8.188 13.944 6.634 1.00 0.63 C ATOM 747 CE2 TYR A 50 -6.924 14.221 4.632 1.00 0.86 C ATOM 748 CZ TYR A 50 -7.968 13.621 5.305 1.00 0.79 C ATOM 749 OH TYR A 50 -8.769 12.706 4.649 1.00 1.00 O ATOM 0 H TYR A 50 -6.311 16.769 9.767 1.00 0.30 H new ATOM 0 HA TYR A 50 -5.588 18.666 7.564 1.00 0.33 H new ATOM 0 HB2 TYR A 50 -4.624 16.761 6.582 1.00 0.51 H new ATOM 0 HB3 TYR A 50 -4.871 15.932 8.107 1.00 0.51 H new ATOM 0 HD1 TYR A 50 -7.554 15.099 8.315 1.00 0.54 H new ATOM 0 HD2 TYR A 50 -5.294 15.593 4.743 1.00 0.71 H new ATOM 0 HE1 TYR A 50 -9.003 13.481 7.170 1.00 0.63 H new ATOM 0 HE2 TYR A 50 -6.743 13.979 3.595 1.00 0.86 H new ATOM 0 HH TYR A 50 -8.464 12.609 3.723 1.00 1.00 H new ATOM 759 N ASP A 51 -7.455 18.292 6.083 1.00 0.36 N ATOM 760 CA ASP A 51 -8.651 18.596 5.245 1.00 0.49 C ATOM 761 C ASP A 51 -8.701 17.558 4.134 1.00 0.48 C ATOM 762 O ASP A 51 -7.710 17.263 3.494 1.00 0.57 O ATOM 763 CB ASP A 51 -8.466 20.032 4.732 1.00 0.60 C ATOM 764 CG ASP A 51 -9.456 20.380 3.615 1.00 0.74 C ATOM 765 OD1 ASP A 51 -9.097 20.127 2.478 1.00 0.70 O ATOM 766 OD2 ASP A 51 -10.516 20.878 3.957 1.00 1.04 O ATOM 0 H ASP A 51 -6.584 18.357 5.556 1.00 0.36 H new ATOM 0 HA ASP A 51 -9.599 18.544 5.781 1.00 0.49 H new ATOM 0 HB2 ASP A 51 -8.594 20.731 5.559 1.00 0.60 H new ATOM 0 HB3 ASP A 51 -7.447 20.156 4.364 1.00 0.60 H new ATOM 829 N THR A 56 -5.654 19.146 1.501 1.00 0.31 N ATOM 830 CA THR A 56 -4.876 20.174 2.262 1.00 0.36 C ATOM 831 C THR A 56 -4.731 19.770 3.731 1.00 0.33 C ATOM 832 O THR A 56 -5.434 18.906 4.210 1.00 0.36 O ATOM 833 CB THR A 56 -5.638 21.503 2.089 1.00 0.44 C ATOM 834 OG1 THR A 56 -5.572 21.763 0.693 1.00 0.49 O ATOM 835 CG2 THR A 56 -4.914 22.696 2.706 1.00 0.64 C ATOM 0 HA THR A 56 -3.858 20.272 1.886 1.00 0.36 H new ATOM 0 HB THR A 56 -6.625 21.403 2.541 1.00 0.44 H new ATOM 0 HG1 THR A 56 -5.676 20.923 0.199 1.00 0.49 H new ATOM 0 HG21 THR A 56 -5.503 23.600 2.549 1.00 0.64 H new ATOM 0 HG22 THR A 56 -4.783 22.529 3.775 1.00 0.64 H new ATOM 0 HG23 THR A 56 -3.938 22.813 2.235 1.00 0.64 H new ATOM 843 N PHE A 57 -3.816 20.413 4.408 1.00 0.31 N ATOM 844 CA PHE A 57 -3.566 20.119 5.850 1.00 0.29 C ATOM 845 C PHE A 57 -3.713 21.473 6.560 1.00 0.26 C ATOM 846 O PHE A 57 -3.597 22.497 5.920 1.00 0.31 O ATOM 847 CB PHE A 57 -2.150 19.549 5.987 1.00 0.33 C ATOM 848 CG PHE A 57 -2.146 18.418 7.031 1.00 0.32 C ATOM 849 CD1 PHE A 57 -2.197 18.689 8.378 1.00 0.39 C ATOM 850 CD2 PHE A 57 -2.120 17.097 6.609 1.00 0.43 C ATOM 851 CE1 PHE A 57 -2.227 17.667 9.304 1.00 0.45 C ATOM 852 CE2 PHE A 57 -2.151 16.069 7.533 1.00 0.53 C ATOM 853 CZ PHE A 57 -2.207 16.358 8.882 1.00 0.51 C ATOM 0 H PHE A 57 -3.221 21.142 4.015 1.00 0.31 H new ATOM 0 HA PHE A 57 -4.250 19.387 6.279 1.00 0.29 H new ATOM 0 HB2 PHE A 57 -1.805 19.170 5.025 1.00 0.33 H new ATOM 0 HB3 PHE A 57 -1.458 20.336 6.286 1.00 0.33 H new ATOM 0 HD1 PHE A 57 -2.214 19.715 8.715 1.00 0.39 H new ATOM 0 HD2 PHE A 57 -2.075 16.870 5.554 1.00 0.43 H new ATOM 0 HE1 PHE A 57 -2.266 17.894 10.359 1.00 0.45 H new ATOM 0 HE2 PHE A 57 -2.131 15.042 7.200 1.00 0.53 H new ATOM 0 HZ PHE A 57 -2.235 15.557 9.605 1.00 0.51 H new ATOM 863 N THR A 58 -3.961 21.488 7.841 1.00 0.22 N ATOM 864 CA THR A 58 -4.113 22.803 8.547 1.00 0.20 C ATOM 865 C THR A 58 -3.674 22.773 10.000 1.00 0.21 C ATOM 866 O THR A 58 -3.830 21.795 10.702 1.00 0.29 O ATOM 867 CB THR A 58 -5.548 23.256 8.620 1.00 0.22 C ATOM 868 OG1 THR A 58 -6.172 22.869 7.401 1.00 0.28 O ATOM 869 CG2 THR A 58 -5.686 24.794 8.649 1.00 0.31 C ATOM 0 H THR A 58 -4.065 20.660 8.428 1.00 0.22 H new ATOM 0 HA THR A 58 -3.487 23.467 7.951 1.00 0.20 H new ATOM 0 HB THR A 58 -5.981 22.825 9.523 1.00 0.22 H new ATOM 0 HG1 THR A 58 -7.112 23.147 7.412 1.00 0.28 H new ATOM 0 HG21 THR A 58 -6.741 25.064 8.702 1.00 0.31 H new ATOM 0 HG22 THR A 58 -5.166 25.190 9.522 1.00 0.31 H new ATOM 0 HG23 THR A 58 -5.248 25.216 7.744 1.00 0.31 H new ATOM 877 N VAL A 59 -3.160 23.899 10.376 1.00 0.22 N ATOM 878 CA VAL A 59 -2.673 24.128 11.753 1.00 0.20 C ATOM 879 C VAL A 59 -3.399 25.397 12.161 1.00 0.20 C ATOM 880 O VAL A 59 -3.081 26.504 11.776 1.00 0.28 O ATOM 881 CB VAL A 59 -1.179 24.256 11.657 1.00 0.25 C ATOM 882 CG1 VAL A 59 -0.745 25.271 10.655 1.00 0.32 C ATOM 883 CG2 VAL A 59 -0.526 24.449 13.034 1.00 0.38 C ATOM 0 H VAL A 59 -3.053 24.704 9.759 1.00 0.22 H new ATOM 0 HA VAL A 59 -2.863 23.349 12.491 1.00 0.20 H new ATOM 0 HB VAL A 59 -0.812 23.303 11.276 1.00 0.25 H new ATOM 0 HG11 VAL A 59 0.344 25.317 10.632 1.00 0.32 H new ATOM 0 HG12 VAL A 59 -1.117 24.992 9.669 1.00 0.32 H new ATOM 0 HG13 VAL A 59 -1.144 26.247 10.930 1.00 0.32 H new ATOM 0 HG21 VAL A 59 0.554 24.537 12.915 1.00 0.38 H new ATOM 0 HG22 VAL A 59 -0.915 25.356 13.497 1.00 0.38 H new ATOM 0 HG23 VAL A 59 -0.753 23.592 13.668 1.00 0.38 H new ATOM 893 N THR A 60 -4.399 25.165 12.950 1.00 0.23 N ATOM 894 CA THR A 60 -5.239 26.288 13.454 1.00 0.26 C ATOM 895 C THR A 60 -5.091 26.394 14.962 1.00 0.27 C ATOM 896 O THR A 60 -4.600 25.480 15.587 1.00 0.33 O ATOM 897 CB THR A 60 -6.699 25.991 13.015 1.00 0.34 C ATOM 898 OG1 THR A 60 -7.484 27.081 13.483 1.00 0.50 O ATOM 899 CG2 THR A 60 -7.315 24.775 13.701 1.00 0.42 C ATOM 0 H THR A 60 -4.678 24.239 13.274 1.00 0.23 H new ATOM 0 HA THR A 60 -4.932 27.251 13.045 1.00 0.26 H new ATOM 0 HB THR A 60 -6.683 25.828 11.937 1.00 0.34 H new ATOM 0 HG1 THR A 60 -7.042 27.925 13.253 1.00 0.50 H new ATOM 0 HG21 THR A 60 -8.334 24.633 13.343 1.00 0.42 H new ATOM 0 HG22 THR A 60 -6.723 23.889 13.472 1.00 0.42 H new ATOM 0 HG23 THR A 60 -7.328 24.934 14.779 1.00 0.42 H new