USER MOD reduce.3.24.130724 H: found=0, std=0, add=328, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 331 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 38 TYR OH : rot 180:sc= 0.00341 USER MOD Set 1.2: A 42 ASN : amide:sc= -0.331 K(o=-0.33,f=-1.9!) USER MOD Single : A 6 THR OG1 : rot 180:sc= -0.224 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot 88:sc= 0.912 USER MOD Single : A 9 LYS NZ :NH3+ -111:sc= -0.901 (180deg=-3.01!) USER MOD Single : A 13 ASN : amide:sc= -0.167 K(o=-0.17,f=-1.9) 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 -140:sc= -0.084 USER MOD Single : A 30 THR OG1 : rot 84:sc= 0.949 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= -0.569 K(o=-0.57,f=-1.5) USER MOD Single : A 40 ASN : amide:sc= 0 X(o=0,f=-0.27) USER MOD Single : A 49 THR OG1 : rot 180:sc= -0.225 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 56 THR OG1 : rot 46:sc= 0.159 USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 THR OG1 : rot 180:sc= -0.632 USER MOD ----------------------------------------------------------------- ATOM 76 N THR A 6 3.325 11.195 -2.913 1.00 0.39 N ATOM 77 CA THR A 6 2.341 12.218 -3.359 1.00 0.35 C ATOM 78 C THR A 6 2.708 13.599 -2.808 1.00 0.26 C ATOM 79 O THR A 6 3.557 13.722 -1.947 1.00 0.34 O ATOM 80 CB THR A 6 0.966 11.748 -2.860 1.00 0.47 C ATOM 81 OG1 THR A 6 0.028 12.675 -3.390 1.00 0.60 O ATOM 82 CG2 THR A 6 0.822 11.872 -1.327 1.00 0.54 C ATOM 0 HA THR A 6 2.334 12.319 -4.444 1.00 0.35 H new ATOM 0 HB THR A 6 0.824 10.708 -3.155 1.00 0.47 H new ATOM 0 HG1 THR A 6 -0.876 12.425 -3.105 1.00 0.60 H new ATOM 0 HG21 THR A 6 -0.167 11.527 -1.025 1.00 0.54 H new ATOM 0 HG22 THR A 6 1.583 11.263 -0.840 1.00 0.54 H new ATOM 0 HG23 THR A 6 0.948 12.914 -1.033 1.00 0.54 H new ATOM 90 N THR A 7 2.034 14.591 -3.325 1.00 0.22 N ATOM 91 CA THR A 7 2.270 16.000 -2.891 1.00 0.25 C ATOM 92 C THR A 7 0.964 16.455 -2.243 1.00 0.26 C ATOM 93 O THR A 7 -0.107 16.169 -2.746 1.00 0.46 O ATOM 94 CB THR A 7 2.610 16.845 -4.133 1.00 0.32 C ATOM 95 OG1 THR A 7 3.769 16.212 -4.664 1.00 0.45 O ATOM 96 CG2 THR A 7 3.076 18.263 -3.742 1.00 0.49 C ATOM 0 H THR A 7 1.317 14.483 -4.042 1.00 0.22 H new ATOM 0 HA THR A 7 3.097 16.101 -2.189 1.00 0.25 H new ATOM 0 HB THR A 7 1.747 16.917 -4.795 1.00 0.32 H new ATOM 0 HG1 THR A 7 4.061 16.687 -5.470 1.00 0.45 H new ATOM 0 HG21 THR A 7 3.307 18.831 -4.643 1.00 0.49 H new ATOM 0 HG22 THR A 7 2.283 18.767 -3.189 1.00 0.49 H new ATOM 0 HG23 THR A 7 3.967 18.194 -3.118 1.00 0.49 H new ATOM 104 N TYR A 8 1.095 17.150 -1.145 1.00 0.21 N ATOM 105 CA TYR A 8 -0.106 17.652 -0.411 1.00 0.23 C ATOM 106 C TYR A 8 0.067 19.131 -0.108 1.00 0.22 C ATOM 107 O TYR A 8 1.148 19.673 -0.249 1.00 0.31 O ATOM 108 CB TYR A 8 -0.241 16.845 0.862 1.00 0.27 C ATOM 109 CG TYR A 8 -1.702 16.734 1.310 1.00 0.27 C ATOM 110 CD1 TYR A 8 -2.560 15.903 0.614 1.00 0.34 C ATOM 111 CD2 TYR A 8 -2.181 17.434 2.397 1.00 0.34 C ATOM 112 CE1 TYR A 8 -3.876 15.773 0.996 1.00 0.38 C ATOM 113 CE2 TYR A 8 -3.500 17.300 2.777 1.00 0.38 C ATOM 114 CZ TYR A 8 -4.357 16.470 2.080 1.00 0.36 C ATOM 115 OH TYR A 8 -5.680 16.324 2.443 1.00 0.44 O ATOM 0 H TYR A 8 1.990 17.394 -0.721 1.00 0.21 H new ATOM 0 HA TYR A 8 -1.009 17.538 -1.010 1.00 0.23 H new ATOM 0 HB2 TYR A 8 0.168 15.847 0.705 1.00 0.27 H new ATOM 0 HB3 TYR A 8 0.348 17.311 1.652 1.00 0.27 H new ATOM 0 HD1 TYR A 8 -2.194 15.350 -0.238 1.00 0.34 H new ATOM 0 HD2 TYR A 8 -1.523 18.087 2.951 1.00 0.34 H new ATOM 0 HE1 TYR A 8 -4.534 15.120 0.442 1.00 0.38 H new ATOM 0 HE2 TYR A 8 -3.868 17.851 3.630 1.00 0.38 H new ATOM 0 HH TYR A 8 -5.769 15.567 3.059 1.00 0.44 H new ATOM 125 N LYS A 9 -1.018 19.718 0.318 1.00 0.22 N ATOM 126 CA LYS A 9 -1.013 21.182 0.653 1.00 0.24 C ATOM 127 C LYS A 9 -1.402 21.435 2.110 1.00 0.21 C ATOM 128 O LYS A 9 -2.174 20.691 2.680 1.00 0.24 O ATOM 129 CB LYS A 9 -2.011 21.885 -0.296 1.00 0.32 C ATOM 130 CG LYS A 9 -2.071 23.424 -0.048 1.00 0.37 C ATOM 131 CD LYS A 9 -3.222 24.093 -0.851 1.00 0.59 C ATOM 132 CE LYS A 9 -3.093 23.845 -2.367 1.00 0.93 C ATOM 133 NZ LYS A 9 -3.653 22.506 -2.713 1.00 1.28 N ATOM 0 H LYS A 9 -1.914 19.250 0.451 1.00 0.22 H new ATOM 0 HA LYS A 9 -0.006 21.578 0.524 1.00 0.24 H new ATOM 0 HB2 LYS A 9 -1.722 21.696 -1.330 1.00 0.32 H new ATOM 0 HB3 LYS A 9 -3.004 21.457 -0.159 1.00 0.32 H new ATOM 0 HG2 LYS A 9 -2.211 23.616 1.016 1.00 0.37 H new ATOM 0 HG3 LYS A 9 -1.120 23.875 -0.331 1.00 0.37 H new ATOM 0 HD2 LYS A 9 -4.179 23.707 -0.501 1.00 0.59 H new ATOM 0 HD3 LYS A 9 -3.222 25.166 -0.658 1.00 0.59 H new ATOM 0 HE2 LYS A 9 -3.622 24.623 -2.918 1.00 0.93 H new ATOM 0 HE3 LYS A 9 -2.046 23.899 -2.665 1.00 0.93 H new ATOM 0 HZ1 LYS A 9 -2.881 21.870 -3.000 1.00 1.28 H new ATOM 0 HZ2 LYS A 9 -4.139 22.108 -1.884 1.00 1.28 H new ATOM 0 HZ3 LYS A 9 -4.329 22.605 -3.497 1.00 1.28 H new ATOM 147 N LEU A 10 -0.835 22.480 2.655 1.00 0.22 N ATOM 148 CA LEU A 10 -1.105 22.889 4.070 1.00 0.24 C ATOM 149 C LEU A 10 -1.330 24.404 4.190 1.00 0.23 C ATOM 150 O LEU A 10 -0.659 25.178 3.537 1.00 0.26 O ATOM 151 CB LEU A 10 0.106 22.502 4.947 1.00 0.29 C ATOM 152 CG LEU A 10 0.114 23.218 6.346 1.00 0.29 C ATOM 153 CD1 LEU A 10 -1.031 22.719 7.223 1.00 0.35 C ATOM 154 CD2 LEU A 10 1.431 22.948 7.057 1.00 0.33 C ATOM 0 H LEU A 10 -0.177 23.085 2.165 1.00 0.22 H new ATOM 0 HA LEU A 10 -2.009 22.378 4.401 1.00 0.24 H new ATOM 0 HB2 LEU A 10 0.106 21.423 5.099 1.00 0.29 H new ATOM 0 HB3 LEU A 10 1.025 22.749 4.415 1.00 0.29 H new ATOM 0 HG LEU A 10 -0.009 24.288 6.177 1.00 0.29 H new ATOM 0 HD11 LEU A 10 -1.002 23.231 8.185 1.00 0.35 H new ATOM 0 HD12 LEU A 10 -1.982 22.924 6.731 1.00 0.35 H new ATOM 0 HD13 LEU A 10 -0.928 21.645 7.380 1.00 0.35 H new ATOM 0 HD21 LEU A 10 1.430 23.447 8.026 1.00 0.33 H new ATOM 0 HD22 LEU A 10 1.553 21.875 7.202 1.00 0.33 H new ATOM 0 HD23 LEU A 10 2.255 23.329 6.454 1.00 0.33 H new ATOM 166 N VAL A 11 -2.264 24.771 5.028 1.00 0.26 N ATOM 167 CA VAL A 11 -2.574 26.212 5.259 1.00 0.28 C ATOM 168 C VAL A 11 -2.199 26.388 6.735 1.00 0.29 C ATOM 169 O VAL A 11 -2.448 25.540 7.571 1.00 0.36 O ATOM 170 CB VAL A 11 -4.064 26.527 5.103 1.00 0.33 C ATOM 171 CG1 VAL A 11 -4.258 28.058 5.051 1.00 0.44 C ATOM 172 CG2 VAL A 11 -4.596 25.924 3.796 1.00 0.58 C ATOM 0 H VAL A 11 -2.834 24.122 5.570 1.00 0.26 H new ATOM 0 HA VAL A 11 -2.053 26.858 4.552 1.00 0.28 H new ATOM 0 HB VAL A 11 -4.605 26.103 5.949 1.00 0.33 H new ATOM 0 HG11 VAL A 11 -5.318 28.287 4.940 1.00 0.44 H new ATOM 0 HG12 VAL A 11 -3.885 28.504 5.973 1.00 0.44 H new ATOM 0 HG13 VAL A 11 -3.708 28.466 4.203 1.00 0.44 H new ATOM 0 HG21 VAL A 11 -5.657 26.154 3.695 1.00 0.58 H new ATOM 0 HG22 VAL A 11 -4.051 26.347 2.952 1.00 0.58 H new ATOM 0 HG23 VAL A 11 -4.459 24.843 3.812 1.00 0.58 H new ATOM 182 N ILE A 12 -1.616 27.512 7.005 1.00 0.34 N ATOM 183 CA ILE A 12 -1.171 27.858 8.386 1.00 0.37 C ATOM 184 C ILE A 12 -2.053 29.032 8.847 1.00 0.38 C ATOM 185 O ILE A 12 -2.244 29.957 8.082 1.00 0.45 O ATOM 186 CB ILE A 12 0.295 28.359 8.375 1.00 0.42 C ATOM 187 CG1 ILE A 12 1.275 27.486 7.534 1.00 0.50 C ATOM 188 CG2 ILE A 12 0.814 28.554 9.818 1.00 0.46 C ATOM 189 CD1 ILE A 12 1.472 26.089 8.111 1.00 0.58 C ATOM 0 H ILE A 12 -1.421 28.231 6.309 1.00 0.34 H new ATOM 0 HA ILE A 12 -1.248 26.985 9.034 1.00 0.37 H new ATOM 0 HB ILE A 12 0.272 29.322 7.865 1.00 0.42 H new ATOM 0 HG12 ILE A 12 0.896 27.402 6.515 1.00 0.50 H new ATOM 0 HG13 ILE A 12 2.241 27.988 7.474 1.00 0.50 H new ATOM 0 HG21 ILE A 12 1.845 28.906 9.789 1.00 0.46 H new ATOM 0 HG22 ILE A 12 0.194 29.289 10.332 1.00 0.46 H new ATOM 0 HG23 ILE A 12 0.769 27.605 10.352 1.00 0.46 H new ATOM 0 HD11 ILE A 12 2.164 25.530 7.482 1.00 0.58 H new ATOM 0 HD12 ILE A 12 1.879 26.166 9.119 1.00 0.58 H new ATOM 0 HD13 ILE A 12 0.514 25.571 8.145 1.00 0.58 H new ATOM 201 N ASN A 13 -2.545 28.960 10.054 1.00 0.44 N ATOM 202 CA ASN A 13 -3.408 30.039 10.628 1.00 0.46 C ATOM 203 C ASN A 13 -2.731 30.455 11.945 1.00 0.53 C ATOM 204 O ASN A 13 -2.585 29.636 12.833 1.00 0.69 O ATOM 205 CB ASN A 13 -4.810 29.477 10.896 1.00 0.56 C ATOM 206 CG ASN A 13 -5.455 28.980 9.596 1.00 0.72 C ATOM 207 OD1 ASN A 13 -4.954 28.098 8.928 1.00 0.93 O ATOM 208 ND2 ASN A 13 -6.575 29.522 9.204 1.00 0.92 N ATOM 0 H ASN A 13 -2.381 28.176 10.686 1.00 0.44 H new ATOM 0 HA ASN A 13 -3.515 30.889 9.954 1.00 0.46 H new ATOM 0 HB2 ASN A 13 -4.748 28.658 11.613 1.00 0.56 H new ATOM 0 HB3 ASN A 13 -5.436 30.248 11.346 1.00 0.56 H new ATOM 0 HD21 ASN A 13 -7.022 29.204 8.344 1.00 0.92 H new ATOM 0 HD22 ASN A 13 -7.004 30.263 9.758 1.00 0.92 H new ATOM 299 N GLY A 19 -1.045 31.821 5.902 1.00 0.52 N ATOM 300 CA GLY A 19 0.068 31.594 4.933 1.00 0.64 C ATOM 301 C GLY A 19 -0.188 30.203 4.339 1.00 0.60 C ATOM 302 O GLY A 19 -0.730 29.364 5.028 1.00 1.17 O ATOM 0 HA2 GLY A 19 0.075 32.358 4.156 1.00 0.64 H new ATOM 0 HA3 GLY A 19 1.037 31.637 5.430 1.00 0.64 H new ATOM 306 N GLU A 20 0.190 29.974 3.107 1.00 0.44 N ATOM 307 CA GLU A 20 -0.042 28.620 2.502 1.00 0.44 C ATOM 308 C GLU A 20 1.299 28.049 2.038 1.00 0.51 C ATOM 309 O GLU A 20 2.111 28.745 1.460 1.00 0.74 O ATOM 310 CB GLU A 20 -1.015 28.760 1.311 1.00 0.62 C ATOM 311 CG GLU A 20 -1.279 27.360 0.700 1.00 0.79 C ATOM 312 CD GLU A 20 -2.276 27.470 -0.467 1.00 1.01 C ATOM 313 OE1 GLU A 20 -3.415 27.805 -0.180 1.00 1.28 O ATOM 314 OE2 GLU A 20 -1.840 27.211 -1.578 1.00 1.17 O ATOM 0 H GLU A 20 0.644 30.654 2.497 1.00 0.44 H new ATOM 0 HA GLU A 20 -0.480 27.943 3.236 1.00 0.44 H new ATOM 0 HB2 GLU A 20 -1.952 29.208 1.642 1.00 0.62 H new ATOM 0 HB3 GLU A 20 -0.593 29.425 0.558 1.00 0.62 H new ATOM 0 HG2 GLU A 20 -0.343 26.926 0.349 1.00 0.79 H new ATOM 0 HG3 GLU A 20 -1.674 26.690 1.464 1.00 0.79 H new ATOM 321 N THR A 21 1.470 26.785 2.320 1.00 0.40 N ATOM 322 CA THR A 21 2.712 26.045 1.954 1.00 0.54 C ATOM 323 C THR A 21 2.326 24.642 1.484 1.00 0.40 C ATOM 324 O THR A 21 1.208 24.213 1.678 1.00 0.33 O ATOM 325 CB THR A 21 3.638 25.953 3.194 1.00 0.69 C ATOM 326 OG1 THR A 21 2.824 25.388 4.216 1.00 0.67 O ATOM 327 CG2 THR A 21 4.023 27.345 3.734 1.00 0.86 C ATOM 0 H THR A 21 0.776 26.217 2.805 1.00 0.40 H new ATOM 0 HA THR A 21 3.240 26.565 1.155 1.00 0.54 H new ATOM 0 HB THR A 21 4.539 25.399 2.931 1.00 0.69 H new ATOM 0 HG1 THR A 21 3.348 25.297 5.039 1.00 0.67 H new ATOM 0 HG21 THR A 21 4.672 27.232 4.602 1.00 0.86 H new ATOM 0 HG22 THR A 21 4.548 27.903 2.959 1.00 0.86 H new ATOM 0 HG23 THR A 21 3.121 27.885 4.023 1.00 0.86 H new ATOM 335 N THR A 22 3.254 23.959 0.873 1.00 0.45 N ATOM 336 CA THR A 22 2.973 22.571 0.383 1.00 0.38 C ATOM 337 C THR A 22 4.192 21.684 0.694 1.00 0.36 C ATOM 338 O THR A 22 5.255 22.190 1.000 1.00 0.45 O ATOM 339 CB THR A 22 2.735 22.578 -1.147 1.00 0.48 C ATOM 340 OG1 THR A 22 3.886 23.182 -1.726 1.00 0.60 O ATOM 341 CG2 THR A 22 1.576 23.497 -1.556 1.00 0.59 C ATOM 0 H THR A 22 4.198 24.299 0.689 1.00 0.45 H new ATOM 0 HA THR A 22 2.081 22.188 0.879 1.00 0.38 H new ATOM 0 HB THR A 22 2.527 21.556 -1.463 1.00 0.48 H new ATOM 0 HG1 THR A 22 3.786 23.209 -2.700 1.00 0.60 H new ATOM 0 HG21 THR A 22 1.451 23.465 -2.638 1.00 0.59 H new ATOM 0 HG22 THR A 22 0.658 23.160 -1.075 1.00 0.59 H new ATOM 0 HG23 THR A 22 1.795 24.519 -1.246 1.00 0.59 H new ATOM 349 N THR A 23 4.002 20.393 0.611 1.00 0.32 N ATOM 350 CA THR A 23 5.134 19.441 0.889 1.00 0.39 C ATOM 351 C THR A 23 4.911 18.118 0.148 1.00 0.28 C ATOM 352 O THR A 23 3.866 17.898 -0.431 1.00 0.26 O ATOM 353 CB THR A 23 5.236 19.179 2.433 1.00 0.50 C ATOM 354 OG1 THR A 23 6.524 18.603 2.604 1.00 0.68 O ATOM 355 CG2 THR A 23 4.315 18.035 2.931 1.00 0.51 C ATOM 0 H THR A 23 3.116 19.951 0.364 1.00 0.32 H new ATOM 0 HA THR A 23 6.065 19.885 0.536 1.00 0.39 H new ATOM 0 HB THR A 23 5.000 20.109 2.950 1.00 0.50 H new ATOM 0 HG1 THR A 23 6.474 17.881 3.265 1.00 0.68 H new ATOM 0 HG21 THR A 23 4.439 17.911 4.007 1.00 0.51 H new ATOM 0 HG22 THR A 23 3.276 18.282 2.711 1.00 0.51 H new ATOM 0 HG23 THR A 23 4.582 17.107 2.426 1.00 0.51 H new ATOM 363 N GLU A 24 5.914 17.279 0.212 1.00 0.33 N ATOM 364 CA GLU A 24 5.862 15.941 -0.449 1.00 0.29 C ATOM 365 C GLU A 24 5.860 14.933 0.709 1.00 0.36 C ATOM 366 O GLU A 24 6.611 15.070 1.656 1.00 0.54 O ATOM 367 CB GLU A 24 7.102 15.775 -1.336 1.00 0.41 C ATOM 368 CG GLU A 24 7.029 14.412 -2.074 1.00 0.45 C ATOM 369 CD GLU A 24 8.242 14.168 -3.006 1.00 0.56 C ATOM 370 OE1 GLU A 24 9.074 15.053 -3.149 1.00 0.98 O ATOM 371 OE2 GLU A 24 8.256 13.071 -3.539 1.00 1.03 O ATOM 0 H GLU A 24 6.786 17.471 0.706 1.00 0.33 H new ATOM 0 HA GLU A 24 4.990 15.805 -1.089 1.00 0.29 H new ATOM 0 HB2 GLU A 24 7.158 16.590 -2.058 1.00 0.41 H new ATOM 0 HB3 GLU A 24 8.006 15.825 -0.729 1.00 0.41 H new ATOM 0 HG2 GLU A 24 6.974 13.609 -1.339 1.00 0.45 H new ATOM 0 HG3 GLU A 24 6.112 14.371 -2.661 1.00 0.45 H new ATOM 378 N ALA A 25 5.006 13.951 0.589 1.00 0.31 N ATOM 379 CA ALA A 25 4.882 12.894 1.638 1.00 0.39 C ATOM 380 C ALA A 25 4.623 11.516 1.032 1.00 0.43 C ATOM 381 O ALA A 25 4.457 11.369 -0.164 1.00 0.54 O ATOM 382 CB ALA A 25 3.729 13.289 2.569 1.00 0.45 C ATOM 0 H ALA A 25 4.378 13.834 -0.206 1.00 0.31 H new ATOM 0 HA ALA A 25 5.820 12.824 2.188 1.00 0.39 H new ATOM 0 HB1 ALA A 25 3.614 12.534 3.347 1.00 0.45 H new ATOM 0 HB2 ALA A 25 3.946 14.253 3.028 1.00 0.45 H new ATOM 0 HB3 ALA A 25 2.806 13.361 1.994 1.00 0.45 H new ATOM 388 N VAL A 26 4.584 10.542 1.904 1.00 0.47 N ATOM 389 CA VAL A 26 4.338 9.131 1.489 1.00 0.53 C ATOM 390 C VAL A 26 2.865 8.877 1.807 1.00 0.51 C ATOM 391 O VAL A 26 2.079 8.600 0.922 1.00 0.60 O ATOM 392 CB VAL A 26 5.268 8.203 2.308 1.00 0.58 C ATOM 393 CG1 VAL A 26 4.963 6.722 1.989 1.00 0.71 C ATOM 394 CG2 VAL A 26 6.740 8.509 1.954 1.00 0.65 C ATOM 0 H VAL A 26 4.715 10.670 2.907 1.00 0.47 H new ATOM 0 HA VAL A 26 4.544 8.944 0.435 1.00 0.53 H new ATOM 0 HB VAL A 26 5.097 8.380 3.370 1.00 0.58 H new ATOM 0 HG11 VAL A 26 5.624 6.081 2.572 1.00 0.71 H new ATOM 0 HG12 VAL A 26 3.926 6.501 2.243 1.00 0.71 H new ATOM 0 HG13 VAL A 26 5.123 6.538 0.927 1.00 0.71 H new ATOM 0 HG21 VAL A 26 7.396 7.856 2.530 1.00 0.65 H new ATOM 0 HG22 VAL A 26 6.901 8.338 0.890 1.00 0.65 H new ATOM 0 HG23 VAL A 26 6.963 9.549 2.192 1.00 0.65 H new ATOM 404 N ASP A 27 2.555 8.988 3.071 1.00 0.46 N ATOM 405 CA ASP A 27 1.156 8.777 3.546 1.00 0.46 C ATOM 406 C ASP A 27 0.700 9.956 4.426 1.00 0.41 C ATOM 407 O ASP A 27 1.470 10.847 4.735 1.00 0.41 O ATOM 408 CB ASP A 27 1.121 7.425 4.319 1.00 0.48 C ATOM 409 CG ASP A 27 2.055 7.364 5.549 1.00 0.48 C ATOM 410 OD1 ASP A 27 2.560 8.393 5.955 1.00 0.60 O ATOM 411 OD2 ASP A 27 2.214 6.258 6.034 1.00 1.11 O ATOM 0 H ASP A 27 3.223 9.220 3.806 1.00 0.46 H new ATOM 0 HA ASP A 27 0.462 8.733 2.706 1.00 0.46 H new ATOM 0 HB2 ASP A 27 0.099 7.234 4.645 1.00 0.48 H new ATOM 0 HB3 ASP A 27 1.392 6.622 3.633 1.00 0.48 H new ATOM 416 N ALA A 28 -0.555 9.911 4.795 1.00 0.47 N ATOM 417 CA ALA A 28 -1.185 10.966 5.655 1.00 0.53 C ATOM 418 C ALA A 28 -0.262 11.426 6.794 1.00 0.48 C ATOM 419 O ALA A 28 -0.028 12.602 6.993 1.00 0.66 O ATOM 420 CB ALA A 28 -2.494 10.395 6.226 1.00 0.72 C ATOM 0 H ALA A 28 -1.192 9.161 4.527 1.00 0.47 H new ATOM 0 HA ALA A 28 -1.378 11.847 5.042 1.00 0.53 H new ATOM 0 HB1 ALA A 28 -2.973 11.144 6.857 1.00 0.72 H new ATOM 0 HB2 ALA A 28 -3.162 10.129 5.407 1.00 0.72 H new ATOM 0 HB3 ALA A 28 -2.275 9.507 6.819 1.00 0.72 H new ATOM 426 N ALA A 29 0.244 10.453 7.507 1.00 0.46 N ATOM 427 CA ALA A 29 1.156 10.750 8.653 1.00 0.50 C ATOM 428 C ALA A 29 2.404 11.510 8.204 1.00 0.39 C ATOM 429 O ALA A 29 2.647 12.591 8.696 1.00 0.48 O ATOM 430 CB ALA A 29 1.554 9.424 9.317 1.00 0.67 C ATOM 0 H ALA A 29 0.064 9.462 7.345 1.00 0.46 H new ATOM 0 HA ALA A 29 0.630 11.389 9.363 1.00 0.50 H new ATOM 0 HB1 ALA A 29 2.220 9.623 10.156 1.00 0.67 H new ATOM 0 HB2 ALA A 29 0.660 8.914 9.676 1.00 0.67 H new ATOM 0 HB3 ALA A 29 2.065 8.792 8.590 1.00 0.67 H new ATOM 436 N THR A 30 3.162 10.944 7.296 1.00 0.37 N ATOM 437 CA THR A 30 4.406 11.611 6.786 1.00 0.34 C ATOM 438 C THR A 30 4.148 13.093 6.535 1.00 0.25 C ATOM 439 O THR A 30 4.901 13.941 6.966 1.00 0.38 O ATOM 440 CB THR A 30 4.855 10.929 5.472 1.00 0.42 C ATOM 441 OG1 THR A 30 5.122 9.582 5.830 1.00 0.51 O ATOM 442 CG2 THR A 30 6.227 11.452 5.008 1.00 0.56 C ATOM 0 H THR A 30 2.970 10.033 6.879 1.00 0.37 H new ATOM 0 HA THR A 30 5.192 11.515 7.535 1.00 0.34 H new ATOM 0 HB THR A 30 4.098 11.091 4.704 1.00 0.42 H new ATOM 0 HG1 THR A 30 4.287 9.069 5.821 1.00 0.51 H new ATOM 0 HG21 THR A 30 6.513 10.952 4.082 1.00 0.56 H new ATOM 0 HG22 THR A 30 6.168 12.527 4.837 1.00 0.56 H new ATOM 0 HG23 THR A 30 6.973 11.248 5.776 1.00 0.56 H new ATOM 450 N ALA A 31 3.072 13.349 5.836 1.00 0.23 N ATOM 451 CA ALA A 31 2.702 14.761 5.522 1.00 0.22 C ATOM 452 C ALA A 31 2.629 15.585 6.799 1.00 0.22 C ATOM 453 O ALA A 31 3.362 16.545 6.941 1.00 0.29 O ATOM 454 CB ALA A 31 1.330 14.798 4.823 1.00 0.32 C ATOM 0 H ALA A 31 2.435 12.642 5.470 1.00 0.23 H new ATOM 0 HA ALA A 31 3.464 15.180 4.865 1.00 0.22 H new ATOM 0 HB1 ALA A 31 1.065 15.831 4.596 1.00 0.32 H new ATOM 0 HB2 ALA A 31 1.378 14.224 3.898 1.00 0.32 H new ATOM 0 HB3 ALA A 31 0.575 14.366 5.480 1.00 0.32 H new ATOM 460 N GLU A 32 1.752 15.176 7.686 1.00 0.25 N ATOM 461 CA GLU A 32 1.601 15.920 8.971 1.00 0.27 C ATOM 462 C GLU A 32 2.955 16.083 9.668 1.00 0.26 C ATOM 463 O GLU A 32 3.228 17.133 10.202 1.00 0.38 O ATOM 464 CB GLU A 32 0.634 15.167 9.901 1.00 0.37 C ATOM 465 CG GLU A 32 0.311 16.105 11.110 1.00 0.51 C ATOM 466 CD GLU A 32 -0.832 15.578 12.008 1.00 0.64 C ATOM 467 OE1 GLU A 32 -1.217 14.428 11.857 1.00 1.16 O ATOM 468 OE2 GLU A 32 -1.259 16.388 12.815 1.00 0.73 O ATOM 0 H GLU A 32 1.141 14.367 7.575 1.00 0.25 H new ATOM 0 HA GLU A 32 1.201 16.909 8.748 1.00 0.27 H new ATOM 0 HB2 GLU A 32 -0.279 14.901 9.369 1.00 0.37 H new ATOM 0 HB3 GLU A 32 1.084 14.237 10.248 1.00 0.37 H new ATOM 0 HG2 GLU A 32 1.210 16.229 11.714 1.00 0.51 H new ATOM 0 HG3 GLU A 32 0.041 17.092 10.733 1.00 0.51 H new ATOM 475 N LYS A 33 3.758 15.049 9.645 1.00 0.27 N ATOM 476 CA LYS A 33 5.104 15.087 10.293 1.00 0.33 C ATOM 477 C LYS A 33 6.037 16.143 9.684 1.00 0.32 C ATOM 478 O LYS A 33 6.546 16.969 10.413 1.00 0.36 O ATOM 479 CB LYS A 33 5.727 13.680 10.172 1.00 0.45 C ATOM 480 CG LYS A 33 7.059 13.598 10.975 1.00 0.59 C ATOM 481 CD LYS A 33 7.675 12.181 10.869 1.00 0.92 C ATOM 482 CE LYS A 33 6.771 11.140 11.562 1.00 1.30 C ATOM 483 NZ LYS A 33 7.373 9.784 11.428 1.00 1.76 N ATOM 0 H LYS A 33 3.532 14.162 9.195 1.00 0.27 H new ATOM 0 HA LYS A 33 4.977 15.373 11.337 1.00 0.33 H new ATOM 0 HB2 LYS A 33 5.026 12.933 10.544 1.00 0.45 H new ATOM 0 HB3 LYS A 33 5.914 13.448 9.123 1.00 0.45 H new ATOM 0 HG2 LYS A 33 7.765 14.336 10.595 1.00 0.59 H new ATOM 0 HG3 LYS A 33 6.875 13.843 12.021 1.00 0.59 H new ATOM 0 HD2 LYS A 33 7.808 11.914 9.821 1.00 0.92 H new ATOM 0 HD3 LYS A 33 8.664 12.174 11.327 1.00 0.92 H new ATOM 0 HE2 LYS A 33 6.651 11.393 12.615 1.00 1.30 H new ATOM 0 HE3 LYS A 33 5.777 11.153 11.116 1.00 1.30 H new ATOM 0 HZ1 LYS A 33 6.762 9.085 11.896 1.00 1.76 H new ATOM 0 HZ2 LYS A 33 7.466 9.543 10.420 1.00 1.76 H new ATOM 0 HZ3 LYS A 33 8.313 9.776 11.874 1.00 1.76 H new ATOM 497 N VAL A 34 6.247 16.119 8.389 1.00 0.34 N ATOM 498 CA VAL A 34 7.162 17.145 7.776 1.00 0.36 C ATOM 499 C VAL A 34 6.583 18.524 8.055 1.00 0.34 C ATOM 500 O VAL A 34 7.274 19.398 8.549 1.00 0.41 O ATOM 501 CB VAL A 34 7.269 16.880 6.243 1.00 0.40 C ATOM 502 CG1 VAL A 34 8.194 17.930 5.583 1.00 0.52 C ATOM 503 CG2 VAL A 34 7.877 15.478 6.010 1.00 0.56 C ATOM 0 H VAL A 34 5.836 15.450 7.738 1.00 0.34 H new ATOM 0 HA VAL A 34 8.163 17.085 8.203 1.00 0.36 H new ATOM 0 HB VAL A 34 6.273 16.943 5.805 1.00 0.40 H new ATOM 0 HG11 VAL A 34 8.261 17.735 4.513 1.00 0.52 H new ATOM 0 HG12 VAL A 34 7.786 18.928 5.745 1.00 0.52 H new ATOM 0 HG13 VAL A 34 9.188 17.869 6.026 1.00 0.52 H new ATOM 0 HG21 VAL A 34 7.954 15.288 4.939 1.00 0.56 H new ATOM 0 HG22 VAL A 34 8.869 15.433 6.459 1.00 0.56 H new ATOM 0 HG23 VAL A 34 7.237 14.723 6.467 1.00 0.56 H new ATOM 513 N PHE A 35 5.326 18.675 7.736 1.00 0.29 N ATOM 514 CA PHE A 35 4.665 19.981 7.975 1.00 0.27 C ATOM 515 C PHE A 35 4.835 20.379 9.449 1.00 0.28 C ATOM 516 O PHE A 35 5.106 21.522 9.741 1.00 0.38 O ATOM 517 CB PHE A 35 3.177 19.887 7.664 1.00 0.31 C ATOM 518 CG PHE A 35 2.821 20.013 6.166 1.00 0.28 C ATOM 519 CD1 PHE A 35 3.371 21.016 5.381 1.00 0.28 C ATOM 520 CD2 PHE A 35 1.912 19.140 5.591 1.00 0.31 C ATOM 521 CE1 PHE A 35 3.018 21.144 4.053 1.00 0.29 C ATOM 522 CE2 PHE A 35 1.559 19.270 4.262 1.00 0.33 C ATOM 523 CZ PHE A 35 2.110 20.273 3.491 1.00 0.32 C ATOM 0 H PHE A 35 4.735 17.953 7.323 1.00 0.29 H new ATOM 0 HA PHE A 35 5.124 20.727 7.326 1.00 0.27 H new ATOM 0 HB2 PHE A 35 2.802 18.932 8.033 1.00 0.31 H new ATOM 0 HB3 PHE A 35 2.655 20.669 8.215 1.00 0.31 H new ATOM 0 HD1 PHE A 35 4.083 21.704 5.814 1.00 0.28 H new ATOM 0 HD2 PHE A 35 1.476 18.352 6.187 1.00 0.31 H new ATOM 0 HE1 PHE A 35 3.454 21.929 3.453 1.00 0.29 H new ATOM 0 HE2 PHE A 35 0.849 18.584 3.825 1.00 0.33 H new ATOM 0 HZ PHE A 35 1.831 20.375 2.453 1.00 0.32 H new ATOM 533 N LYS A 36 4.671 19.424 10.334 1.00 0.28 N ATOM 534 CA LYS A 36 4.806 19.688 11.799 1.00 0.32 C ATOM 535 C LYS A 36 6.209 20.194 12.117 1.00 0.35 C ATOM 536 O LYS A 36 6.311 21.250 12.697 1.00 0.39 O ATOM 537 CB LYS A 36 4.516 18.387 12.591 1.00 0.40 C ATOM 538 CG LYS A 36 4.608 18.662 14.119 1.00 0.54 C ATOM 539 CD LYS A 36 4.182 17.415 14.932 1.00 0.65 C ATOM 540 CE LYS A 36 5.163 16.246 14.707 1.00 0.78 C ATOM 541 NZ LYS A 36 4.736 15.073 15.521 1.00 0.98 N ATOM 0 H LYS A 36 4.446 18.458 10.097 1.00 0.28 H new ATOM 0 HA LYS A 36 4.087 20.453 12.091 1.00 0.32 H new ATOM 0 HB2 LYS A 36 3.524 18.012 12.340 1.00 0.40 H new ATOM 0 HB3 LYS A 36 5.230 17.613 12.309 1.00 0.40 H new ATOM 0 HG2 LYS A 36 5.629 18.941 14.381 1.00 0.54 H new ATOM 0 HG3 LYS A 36 3.970 19.506 14.380 1.00 0.54 H new ATOM 0 HD2 LYS A 36 4.144 17.664 15.993 1.00 0.65 H new ATOM 0 HD3 LYS A 36 3.177 17.112 14.640 1.00 0.65 H new ATOM 0 HE2 LYS A 36 5.190 15.978 13.651 1.00 0.78 H new ATOM 0 HE3 LYS A 36 6.173 16.547 14.985 1.00 0.78 H new ATOM 0 HZ1 LYS A 36 5.398 14.285 15.369 1.00 0.98 H new ATOM 0 HZ2 LYS A 36 4.732 15.332 16.528 1.00 0.98 H new ATOM 0 HZ3 LYS A 36 3.780 14.782 15.235 1.00 0.98 H new ATOM 555 N GLN A 37 7.241 19.466 11.757 1.00 0.37 N ATOM 556 CA GLN A 37 8.640 19.939 12.051 1.00 0.38 C ATOM 557 C GLN A 37 8.749 21.426 11.703 1.00 0.34 C ATOM 558 O GLN A 37 9.184 22.231 12.505 1.00 0.45 O ATOM 559 CB GLN A 37 9.653 19.120 11.211 1.00 0.44 C ATOM 560 CG GLN A 37 9.637 17.614 11.587 1.00 0.50 C ATOM 561 CD GLN A 37 9.999 17.400 13.066 1.00 0.46 C ATOM 562 OE1 GLN A 37 9.224 17.672 13.961 1.00 0.60 O ATOM 563 NE2 GLN A 37 11.173 16.918 13.367 1.00 0.48 N ATOM 0 H GLN A 37 7.179 18.569 11.275 1.00 0.37 H new ATOM 0 HA GLN A 37 8.864 19.798 13.108 1.00 0.38 H new ATOM 0 HB2 GLN A 37 9.420 19.232 10.152 1.00 0.44 H new ATOM 0 HB3 GLN A 37 10.656 19.520 11.361 1.00 0.44 H new ATOM 0 HG2 GLN A 37 8.649 17.199 11.389 1.00 0.50 H new ATOM 0 HG3 GLN A 37 10.342 17.073 10.956 1.00 0.50 H new ATOM 0 HE21 GLN A 37 11.834 16.685 12.626 1.00 0.48 H new ATOM 0 HE22 GLN A 37 11.430 16.774 14.344 1.00 0.48 H new ATOM 572 N TYR A 38 8.328 21.740 10.503 1.00 0.27 N ATOM 573 CA TYR A 38 8.379 23.163 10.048 1.00 0.28 C ATOM 574 C TYR A 38 7.522 24.038 10.986 1.00 0.25 C ATOM 575 O TYR A 38 8.019 24.960 11.591 1.00 0.34 O ATOM 576 CB TYR A 38 7.852 23.247 8.590 1.00 0.33 C ATOM 577 CG TYR A 38 7.663 24.731 8.225 1.00 0.39 C ATOM 578 CD1 TYR A 38 8.707 25.482 7.720 1.00 0.55 C ATOM 579 CD2 TYR A 38 6.435 25.336 8.426 1.00 0.50 C ATOM 580 CE1 TYR A 38 8.523 26.819 7.426 1.00 0.71 C ATOM 581 CE2 TYR A 38 6.253 26.669 8.133 1.00 0.66 C ATOM 582 CZ TYR A 38 7.297 27.420 7.631 1.00 0.74 C ATOM 583 OH TYR A 38 7.123 28.759 7.342 1.00 0.95 O ATOM 0 H TYR A 38 7.954 21.078 9.823 1.00 0.27 H new ATOM 0 HA TYR A 38 9.406 23.528 10.077 1.00 0.28 H new ATOM 0 HB2 TYR A 38 8.556 22.775 7.905 1.00 0.33 H new ATOM 0 HB3 TYR A 38 6.908 22.710 8.497 1.00 0.33 H new ATOM 0 HD1 TYR A 38 9.670 25.022 7.555 1.00 0.55 H new ATOM 0 HD2 TYR A 38 5.611 24.757 8.817 1.00 0.50 H new ATOM 0 HE1 TYR A 38 9.345 27.399 7.033 1.00 0.71 H new ATOM 0 HE2 TYR A 38 5.290 27.129 8.297 1.00 0.66 H new ATOM 0 HH TYR A 38 6.200 29.020 7.544 1.00 0.95 H new ATOM 593 N ALA A 39 6.256 23.727 11.078 1.00 0.23 N ATOM 594 CA ALA A 39 5.295 24.478 11.948 1.00 0.27 C ATOM 595 C ALA A 39 5.854 24.757 13.343 1.00 0.28 C ATOM 596 O ALA A 39 5.714 25.839 13.875 1.00 0.41 O ATOM 597 CB ALA A 39 4.003 23.654 12.048 1.00 0.37 C ATOM 0 H ALA A 39 5.831 22.954 10.567 1.00 0.23 H new ATOM 0 HA ALA A 39 5.106 25.452 11.496 1.00 0.27 H new ATOM 0 HB1 ALA A 39 3.284 24.179 12.677 1.00 0.37 H new ATOM 0 HB2 ALA A 39 3.581 23.517 11.052 1.00 0.37 H new ATOM 0 HB3 ALA A 39 4.225 22.681 12.485 1.00 0.37 H new ATOM 603 N ASN A 40 6.475 23.757 13.906 1.00 0.26 N ATOM 604 CA ASN A 40 7.070 23.899 15.263 1.00 0.32 C ATOM 605 C ASN A 40 8.148 24.978 15.155 1.00 0.28 C ATOM 606 O ASN A 40 8.080 25.965 15.862 1.00 0.36 O ATOM 607 CB ASN A 40 7.651 22.529 15.673 1.00 0.43 C ATOM 608 CG ASN A 40 8.176 22.602 17.107 1.00 0.52 C ATOM 609 OD1 ASN A 40 9.234 23.136 17.373 1.00 0.96 O ATOM 610 ND2 ASN A 40 7.456 22.076 18.058 1.00 0.91 N ATOM 0 H ASN A 40 6.596 22.839 13.479 1.00 0.26 H new ATOM 0 HA ASN A 40 6.347 24.193 16.023 1.00 0.32 H new ATOM 0 HB2 ASN A 40 6.883 21.759 15.595 1.00 0.43 H new ATOM 0 HB3 ASN A 40 8.456 22.246 14.994 1.00 0.43 H new ATOM 0 HD21 ASN A 40 7.781 22.113 19.024 1.00 0.91 H new ATOM 0 HD22 ASN A 40 6.567 21.627 17.836 1.00 0.91 H new ATOM 617 N ASP A 41 9.101 24.754 14.279 1.00 0.27 N ATOM 618 CA ASP A 41 10.212 25.740 14.066 1.00 0.32 C ATOM 619 C ASP A 41 9.641 27.173 13.987 1.00 0.34 C ATOM 620 O ASP A 41 10.078 28.071 14.681 1.00 0.48 O ATOM 621 CB ASP A 41 10.931 25.397 12.765 1.00 0.40 C ATOM 622 CG ASP A 41 12.138 26.328 12.551 1.00 0.58 C ATOM 623 OD1 ASP A 41 13.065 26.214 13.338 1.00 0.76 O ATOM 624 OD2 ASP A 41 12.064 27.103 11.611 1.00 0.72 O ATOM 0 H ASP A 41 9.157 23.919 13.695 1.00 0.27 H new ATOM 0 HA ASP A 41 10.911 25.690 14.900 1.00 0.32 H new ATOM 0 HB2 ASP A 41 11.265 24.360 12.790 1.00 0.40 H new ATOM 0 HB3 ASP A 41 10.241 25.489 11.927 1.00 0.40 H new ATOM 629 N ASN A 42 8.670 27.298 13.117 1.00 0.30 N ATOM 630 CA ASN A 42 7.959 28.591 12.864 1.00 0.36 C ATOM 631 C ASN A 42 7.433 29.192 14.183 1.00 0.36 C ATOM 632 O ASN A 42 7.746 30.321 14.507 1.00 0.46 O ATOM 633 CB ASN A 42 6.810 28.295 11.865 1.00 0.41 C ATOM 634 CG ASN A 42 6.055 29.578 11.486 1.00 0.64 C ATOM 635 OD1 ASN A 42 5.486 30.246 12.325 1.00 0.76 O ATOM 636 ND2 ASN A 42 6.019 29.967 10.239 1.00 0.83 N ATOM 0 H ASN A 42 8.327 26.524 12.548 1.00 0.30 H new ATOM 0 HA ASN A 42 8.636 29.332 12.440 1.00 0.36 H new ATOM 0 HB2 ASN A 42 7.217 27.831 10.966 1.00 0.41 H new ATOM 0 HB3 ASN A 42 6.116 27.580 12.307 1.00 0.41 H new ATOM 0 HD21 ASN A 42 5.519 30.819 9.985 1.00 0.83 H new ATOM 0 HD22 ASN A 42 6.491 29.419 9.520 1.00 0.83 H new ATOM 643 N GLY A 43 6.650 28.415 14.893 1.00 0.33 N ATOM 644 CA GLY A 43 6.067 28.862 16.199 1.00 0.41 C ATOM 645 C GLY A 43 4.538 28.763 16.206 1.00 0.39 C ATOM 646 O GLY A 43 3.865 29.553 16.838 1.00 0.48 O ATOM 0 H GLY A 43 6.385 27.470 14.616 1.00 0.33 H new ATOM 0 HA2 GLY A 43 6.474 28.252 17.006 1.00 0.41 H new ATOM 0 HA3 GLY A 43 6.365 29.892 16.396 1.00 0.41 H new ATOM 650 N VAL A 44 4.044 27.782 15.494 1.00 0.34 N ATOM 651 CA VAL A 44 2.569 27.535 15.397 1.00 0.35 C ATOM 652 C VAL A 44 2.356 26.049 15.765 1.00 0.32 C ATOM 653 O VAL A 44 3.329 25.350 15.958 1.00 0.37 O ATOM 654 CB VAL A 44 2.129 27.889 13.928 1.00 0.39 C ATOM 655 CG1 VAL A 44 2.725 26.905 12.911 1.00 0.57 C ATOM 656 CG2 VAL A 44 0.588 27.875 13.781 1.00 0.44 C ATOM 0 H VAL A 44 4.614 27.125 14.962 1.00 0.34 H new ATOM 0 HA VAL A 44 1.965 28.144 16.069 1.00 0.35 H new ATOM 0 HB VAL A 44 2.505 28.892 13.726 1.00 0.39 H new ATOM 0 HG11 VAL A 44 2.401 27.179 11.907 1.00 0.57 H new ATOM 0 HG12 VAL A 44 3.813 26.942 12.964 1.00 0.57 H new ATOM 0 HG13 VAL A 44 2.385 25.895 13.139 1.00 0.57 H new ATOM 0 HG21 VAL A 44 0.318 28.124 12.755 1.00 0.44 H new ATOM 0 HG22 VAL A 44 0.208 26.883 14.026 1.00 0.44 H new ATOM 0 HG23 VAL A 44 0.151 28.608 14.459 1.00 0.44 H new ATOM 666 N ASP A 45 1.108 25.654 15.847 1.00 0.34 N ATOM 667 CA ASP A 45 0.597 24.269 16.184 1.00 0.36 C ATOM 668 C ASP A 45 -0.355 24.370 17.394 1.00 0.37 C ATOM 669 O ASP A 45 -0.048 25.015 18.379 1.00 0.87 O ATOM 670 CB ASP A 45 1.728 23.226 16.594 1.00 0.35 C ATOM 671 CG ASP A 45 2.628 22.785 15.406 1.00 0.37 C ATOM 672 OD1 ASP A 45 2.060 22.485 14.371 1.00 0.58 O ATOM 673 OD2 ASP A 45 3.836 22.759 15.593 1.00 0.71 O ATOM 0 H ASP A 45 0.341 26.305 15.676 1.00 0.34 H new ATOM 0 HA ASP A 45 0.118 23.908 15.274 1.00 0.36 H new ATOM 0 HB2 ASP A 45 2.354 23.668 17.369 1.00 0.35 H new ATOM 0 HB3 ASP A 45 1.257 22.344 17.029 1.00 0.35 H new ATOM 678 N GLY A 46 -1.486 23.721 17.270 1.00 0.60 N ATOM 679 CA GLY A 46 -2.528 23.711 18.353 1.00 0.62 C ATOM 680 C GLY A 46 -3.685 22.809 17.893 1.00 0.58 C ATOM 681 O GLY A 46 -4.022 21.823 18.519 1.00 0.65 O ATOM 0 H GLY A 46 -1.740 23.182 16.442 1.00 0.60 H new ATOM 0 HA2 GLY A 46 -2.104 23.340 19.286 1.00 0.62 H new ATOM 0 HA3 GLY A 46 -2.887 24.722 18.546 1.00 0.62 H new ATOM 685 N GLU A 47 -4.237 23.219 16.784 1.00 0.52 N ATOM 686 CA GLU A 47 -5.379 22.533 16.100 1.00 0.50 C ATOM 687 C GLU A 47 -4.637 22.145 14.817 1.00 0.46 C ATOM 688 O GLU A 47 -4.686 22.828 13.814 1.00 0.47 O ATOM 689 CB GLU A 47 -6.513 23.551 15.830 1.00 0.54 C ATOM 690 CG GLU A 47 -6.889 24.315 17.126 1.00 0.65 C ATOM 691 CD GLU A 47 -7.843 25.477 16.784 1.00 0.70 C ATOM 692 OE1 GLU A 47 -9.019 25.202 16.601 1.00 0.80 O ATOM 693 OE2 GLU A 47 -7.326 26.581 16.719 1.00 0.82 O ATOM 0 H GLU A 47 -3.922 24.056 16.293 1.00 0.52 H new ATOM 0 HA GLU A 47 -5.867 21.714 16.627 1.00 0.50 H new ATOM 0 HB2 GLU A 47 -6.197 24.259 15.064 1.00 0.54 H new ATOM 0 HB3 GLU A 47 -7.389 23.031 15.442 1.00 0.54 H new ATOM 0 HG2 GLU A 47 -7.365 23.637 17.835 1.00 0.65 H new ATOM 0 HG3 GLU A 47 -5.990 24.699 17.607 1.00 0.65 H new ATOM 700 N TRP A 48 -3.956 21.037 14.918 1.00 0.45 N ATOM 701 CA TRP A 48 -3.143 20.489 13.791 1.00 0.43 C ATOM 702 C TRP A 48 -3.757 19.228 13.174 1.00 0.41 C ATOM 703 O TRP A 48 -3.516 18.123 13.626 1.00 0.50 O ATOM 704 CB TRP A 48 -1.827 20.244 14.393 1.00 0.51 C ATOM 705 CG TRP A 48 -0.617 20.145 13.464 1.00 0.47 C ATOM 706 CD1 TRP A 48 0.590 19.947 14.019 1.00 0.52 C ATOM 707 CD2 TRP A 48 -0.483 20.228 12.120 1.00 0.43 C ATOM 708 NE1 TRP A 48 1.410 19.914 12.997 1.00 0.51 N ATOM 709 CE2 TRP A 48 0.855 20.076 11.812 1.00 0.45 C ATOM 710 CE3 TRP A 48 -1.366 20.431 11.085 1.00 0.39 C ATOM 711 CZ2 TRP A 48 1.294 20.124 10.515 1.00 0.44 C ATOM 712 CZ3 TRP A 48 -0.929 20.480 9.788 1.00 0.38 C ATOM 713 CH2 TRP A 48 0.397 20.325 9.495 1.00 0.39 C ATOM 0 H TRP A 48 -3.928 20.468 15.764 1.00 0.45 H new ATOM 0 HA TRP A 48 -3.090 21.178 12.948 1.00 0.43 H new ATOM 0 HB2 TRP A 48 -1.634 21.043 15.108 1.00 0.51 H new ATOM 0 HB3 TRP A 48 -1.888 19.316 14.961 1.00 0.51 H new ATOM 0 HD1 TRP A 48 0.830 19.840 15.067 1.00 0.52 H new ATOM 0 HE1 TRP A 48 2.414 19.772 13.111 1.00 0.51 H new ATOM 0 HE3 TRP A 48 -2.418 20.553 11.298 1.00 0.39 H new ATOM 0 HZ2 TRP A 48 2.345 20.004 10.295 1.00 0.44 H new ATOM 0 HZ3 TRP A 48 -1.638 20.643 8.990 1.00 0.38 H new ATOM 0 HH2 TRP A 48 0.736 20.360 8.470 1.00 0.39 H new ATOM 724 N THR A 49 -4.543 19.442 12.154 1.00 0.36 N ATOM 725 CA THR A 49 -5.205 18.284 11.468 1.00 0.35 C ATOM 726 C THR A 49 -5.446 18.587 10.000 1.00 0.31 C ATOM 727 O THR A 49 -5.108 19.648 9.529 1.00 0.38 O ATOM 728 CB THR A 49 -6.559 17.946 12.111 1.00 0.36 C ATOM 729 OG1 THR A 49 -6.487 18.347 13.473 1.00 0.43 O ATOM 730 CG2 THR A 49 -6.610 16.423 12.226 1.00 0.47 C ATOM 0 H THR A 49 -4.757 20.360 11.765 1.00 0.36 H new ATOM 0 HA THR A 49 -4.529 17.435 11.571 1.00 0.35 H new ATOM 0 HB THR A 49 -7.378 18.397 11.551 1.00 0.36 H new ATOM 0 HG1 THR A 49 -7.337 18.148 13.918 1.00 0.43 H new ATOM 0 HG21 THR A 49 -7.555 16.124 12.679 1.00 0.47 H new ATOM 0 HG22 THR A 49 -6.527 15.980 11.233 1.00 0.47 H new ATOM 0 HG23 THR A 49 -5.784 16.077 12.848 1.00 0.47 H new ATOM 738 N TYR A 50 -6.043 17.649 9.312 1.00 0.33 N ATOM 739 CA TYR A 50 -6.318 17.825 7.857 1.00 0.34 C ATOM 740 C TYR A 50 -7.766 17.986 7.373 1.00 0.35 C ATOM 741 O TYR A 50 -8.729 17.815 8.095 1.00 0.43 O ATOM 742 CB TYR A 50 -5.595 16.618 7.192 1.00 0.52 C ATOM 743 CG TYR A 50 -6.484 15.551 6.527 1.00 0.61 C ATOM 744 CD1 TYR A 50 -7.537 14.952 7.197 1.00 0.65 C ATOM 745 CD2 TYR A 50 -6.205 15.162 5.231 1.00 0.90 C ATOM 746 CE1 TYR A 50 -8.293 13.978 6.575 1.00 0.77 C ATOM 747 CE2 TYR A 50 -6.959 14.189 4.611 1.00 1.09 C ATOM 748 CZ TYR A 50 -8.008 13.592 5.279 1.00 0.96 C ATOM 749 OH TYR A 50 -8.753 12.610 4.658 1.00 1.19 O ATOM 0 H TYR A 50 -6.355 16.759 9.702 1.00 0.33 H new ATOM 0 HA TYR A 50 -5.951 18.809 7.566 1.00 0.34 H new ATOM 0 HB2 TYR A 50 -4.911 17.007 6.438 1.00 0.52 H new ATOM 0 HB3 TYR A 50 -4.987 16.127 7.952 1.00 0.52 H new ATOM 0 HD1 TYR A 50 -7.768 15.247 8.210 1.00 0.65 H new ATOM 0 HD2 TYR A 50 -5.388 15.625 4.698 1.00 0.90 H new ATOM 0 HE1 TYR A 50 -9.112 13.515 7.105 1.00 0.77 H new ATOM 0 HE2 TYR A 50 -6.728 13.893 3.598 1.00 1.09 H new ATOM 0 HH TYR A 50 -8.414 12.467 3.750 1.00 1.19 H new ATOM 759 N ASP A 51 -7.802 18.325 6.108 1.00 0.36 N ATOM 760 CA ASP A 51 -9.037 18.570 5.312 1.00 0.45 C ATOM 761 C ASP A 51 -9.068 17.583 4.149 1.00 0.50 C ATOM 762 O ASP A 51 -8.070 17.343 3.498 1.00 0.59 O ATOM 763 CB ASP A 51 -8.963 20.033 4.859 1.00 0.45 C ATOM 764 CG ASP A 51 -10.065 20.381 3.862 1.00 0.63 C ATOM 765 OD1 ASP A 51 -9.860 20.020 2.720 1.00 0.76 O ATOM 766 OD2 ASP A 51 -11.040 20.980 4.281 1.00 0.99 O ATOM 0 H ASP A 51 -6.952 18.450 5.559 1.00 0.36 H new ATOM 0 HA ASP A 51 -9.958 18.417 5.874 1.00 0.45 H new ATOM 0 HB2 ASP A 51 -9.042 20.686 5.728 1.00 0.45 H new ATOM 0 HB3 ASP A 51 -7.990 20.223 4.405 1.00 0.45 H new ATOM 829 N THR A 56 -6.317 19.360 1.476 1.00 0.21 N ATOM 830 CA THR A 56 -5.367 20.322 2.127 1.00 0.21 C ATOM 831 C THR A 56 -5.205 19.911 3.596 1.00 0.22 C ATOM 832 O THR A 56 -5.907 19.043 4.074 1.00 0.32 O ATOM 833 CB THR A 56 -5.988 21.719 1.947 1.00 0.27 C ATOM 834 OG1 THR A 56 -5.883 21.937 0.545 1.00 0.38 O ATOM 835 CG2 THR A 56 -5.137 22.842 2.531 1.00 0.49 C ATOM 0 HA THR A 56 -4.368 20.324 1.690 1.00 0.21 H new ATOM 0 HB THR A 56 -6.975 21.736 2.410 1.00 0.27 H new ATOM 0 HG1 THR A 56 -6.172 21.132 0.066 1.00 0.38 H new ATOM 0 HG21 THR A 56 -5.635 23.798 2.368 1.00 0.49 H new ATOM 0 HG22 THR A 56 -5.004 22.679 3.601 1.00 0.49 H new ATOM 0 HG23 THR A 56 -4.163 22.852 2.042 1.00 0.49 H new ATOM 843 N PHE A 57 -4.275 20.535 4.270 1.00 0.23 N ATOM 844 CA PHE A 57 -4.021 20.220 5.711 1.00 0.28 C ATOM 845 C PHE A 57 -4.096 21.574 6.438 1.00 0.29 C ATOM 846 O PHE A 57 -3.994 22.603 5.801 1.00 0.32 O ATOM 847 CB PHE A 57 -2.633 19.564 5.773 1.00 0.33 C ATOM 848 CG PHE A 57 -2.562 18.388 6.770 1.00 0.37 C ATOM 849 CD1 PHE A 57 -2.818 18.551 8.111 1.00 0.37 C ATOM 850 CD2 PHE A 57 -2.236 17.120 6.311 1.00 0.48 C ATOM 851 CE1 PHE A 57 -2.757 17.485 8.983 1.00 0.42 C ATOM 852 CE2 PHE A 57 -2.173 16.048 7.181 1.00 0.54 C ATOM 853 CZ PHE A 57 -2.437 16.233 8.520 1.00 0.50 C ATOM 0 H PHE A 57 -3.672 21.259 3.880 1.00 0.23 H new ATOM 0 HA PHE A 57 -4.729 19.534 6.176 1.00 0.28 H new ATOM 0 HB2 PHE A 57 -2.362 19.207 4.779 1.00 0.33 H new ATOM 0 HB3 PHE A 57 -1.895 20.315 6.054 1.00 0.33 H new ATOM 0 HD1 PHE A 57 -3.071 19.531 8.488 1.00 0.37 H new ATOM 0 HD2 PHE A 57 -2.029 16.969 5.262 1.00 0.48 H new ATOM 0 HE1 PHE A 57 -2.961 17.635 10.033 1.00 0.42 H new ATOM 0 HE2 PHE A 57 -1.917 15.066 6.811 1.00 0.54 H new ATOM 0 HZ PHE A 57 -2.392 15.397 9.202 1.00 0.50 H new ATOM 863 N THR A 58 -4.273 21.583 7.732 1.00 0.29 N ATOM 864 CA THR A 58 -4.353 22.888 8.474 1.00 0.30 C ATOM 865 C THR A 58 -3.781 22.847 9.877 1.00 0.34 C ATOM 866 O THR A 58 -4.016 21.915 10.619 1.00 0.42 O ATOM 867 CB THR A 58 -5.787 23.368 8.695 1.00 0.35 C ATOM 868 OG1 THR A 58 -6.656 22.467 8.022 1.00 0.66 O ATOM 869 CG2 THR A 58 -6.058 24.734 8.054 1.00 0.65 C ATOM 0 H THR A 58 -4.366 20.749 8.312 1.00 0.29 H new ATOM 0 HA THR A 58 -3.779 23.545 7.821 1.00 0.30 H new ATOM 0 HB THR A 58 -5.943 23.427 9.772 1.00 0.35 H new ATOM 0 HG1 THR A 58 -7.585 22.752 8.150 1.00 0.66 H new ATOM 0 HG21 THR A 58 -7.091 25.026 8.242 1.00 0.65 H new ATOM 0 HG22 THR A 58 -5.387 25.477 8.484 1.00 0.65 H new ATOM 0 HG23 THR A 58 -5.889 24.671 6.979 1.00 0.65 H new ATOM 877 N VAL A 59 -3.070 23.889 10.180 1.00 0.33 N ATOM 878 CA VAL A 59 -2.449 24.018 11.518 1.00 0.37 C ATOM 879 C VAL A 59 -2.796 25.419 12.027 1.00 0.39 C ATOM 880 O VAL A 59 -2.431 26.432 11.466 1.00 0.44 O ATOM 881 CB VAL A 59 -0.972 23.769 11.301 1.00 0.40 C ATOM 882 CG1 VAL A 59 -0.363 24.820 10.452 1.00 0.41 C ATOM 883 CG2 VAL A 59 -0.207 23.639 12.619 1.00 0.45 C ATOM 0 H VAL A 59 -2.890 24.668 9.547 1.00 0.33 H new ATOM 0 HA VAL A 59 -2.798 23.315 12.274 1.00 0.37 H new ATOM 0 HB VAL A 59 -0.894 22.816 10.779 1.00 0.40 H new ATOM 0 HG11 VAL A 59 0.698 24.609 10.317 1.00 0.41 H new ATOM 0 HG12 VAL A 59 -0.857 24.834 9.480 1.00 0.41 H new ATOM 0 HG13 VAL A 59 -0.482 25.791 10.933 1.00 0.41 H new ATOM 0 HG21 VAL A 59 0.848 23.461 12.411 1.00 0.45 H new ATOM 0 HG22 VAL A 59 -0.314 24.559 13.194 1.00 0.45 H new ATOM 0 HG23 VAL A 59 -0.610 22.804 13.193 1.00 0.45 H new ATOM 893 N THR A 60 -3.528 25.416 13.098 1.00 0.48 N ATOM 894 CA THR A 60 -3.961 26.700 13.733 1.00 0.49 C ATOM 895 C THR A 60 -3.483 26.736 15.178 1.00 0.48 C ATOM 896 O THR A 60 -3.402 25.706 15.807 1.00 0.54 O ATOM 897 CB THR A 60 -5.497 26.779 13.672 1.00 0.49 C ATOM 898 OG1 THR A 60 -5.800 26.722 12.285 1.00 0.53 O ATOM 899 CG2 THR A 60 -6.026 28.147 14.141 1.00 0.57 C ATOM 0 H THR A 60 -3.853 24.573 13.572 1.00 0.48 H new ATOM 0 HA THR A 60 -3.532 27.552 13.205 1.00 0.49 H new ATOM 0 HB THR A 60 -5.931 25.995 14.293 1.00 0.49 H new ATOM 0 HG1 THR A 60 -6.771 26.766 12.160 1.00 0.53 H new ATOM 0 HG21 THR A 60 -7.114 28.156 14.081 1.00 0.57 H new ATOM 0 HG22 THR A 60 -5.718 28.322 15.172 1.00 0.57 H new ATOM 0 HG23 THR A 60 -5.621 28.932 13.503 1.00 0.57 H new