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= 0.00819 USER MOD Set 1.2: A 42 ASN : amide:sc= -0.406 K(o=-0.4,f=-3.1!) USER MOD Single : A 6 THR OG1 : rot 37:sc= 0.0833 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot -159:sc= -0.0205 USER MOD Single : A 9 LYS NZ :NH3+ 132:sc= -0.0425 (180deg=-0.541) USER MOD Single : A 13 ASN : amide:sc= -0.352 K(o=-0.35,f=-1.6) USER MOD Single : A 21 THR OG1 : rot 180:sc= -0.0848 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot -140:sc= -0.103 USER MOD Single : A 30 THR OG1 : rot -120:sc= 0.12 USER MOD Single : A 33 LYS NZ :NH3+ -163:sc= -0.0422 (180deg=-0.372) USER MOD Single : A 36 LYS NZ :NH3+ -159:sc= -0.0741 (180deg=-0.503) USER MOD Single : A 37 GLN : amide:sc= -0.506 K(o=-0.51,f=-1.8) USER MOD Single : A 40 ASN : amide:sc= -0.0476 K(o=-0.048,f=-0.83) USER MOD Single : A 49 THR OG1 : rot 180:sc= -0.0226 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 56 THR OG1 : rot 25:sc= 0.336 USER MOD Single : A 58 THR OG1 : rot 180:sc= -0.0256 USER MOD Single : A 60 THR OG1 : rot 180:sc= -0.149 USER MOD ----------------------------------------------------------------- ATOM 76 N THR A 6 3.129 11.127 -3.242 1.00 0.45 N ATOM 77 CA THR A 6 2.074 12.078 -3.737 1.00 0.52 C ATOM 78 C THR A 6 2.391 13.460 -3.147 1.00 0.42 C ATOM 79 O THR A 6 3.176 13.564 -2.225 1.00 0.43 O ATOM 80 CB THR A 6 0.681 11.574 -3.267 1.00 0.64 C ATOM 81 OG1 THR A 6 0.468 10.392 -4.024 1.00 0.78 O ATOM 82 CG2 THR A 6 -0.481 12.493 -3.707 1.00 0.77 C ATOM 0 HA THR A 6 2.062 12.139 -4.825 1.00 0.52 H new ATOM 0 HB THR A 6 0.686 11.490 -2.180 1.00 0.64 H new ATOM 0 HG1 THR A 6 1.316 9.910 -4.124 1.00 0.78 H new ATOM 0 HG21 THR A 6 -1.425 12.084 -3.347 1.00 0.77 H new ATOM 0 HG22 THR A 6 -0.335 13.489 -3.290 1.00 0.77 H new ATOM 0 HG23 THR A 6 -0.504 12.555 -4.795 1.00 0.77 H new ATOM 90 N THR A 7 1.773 14.484 -3.680 1.00 0.46 N ATOM 91 CA THR A 7 2.018 15.870 -3.168 1.00 0.43 C ATOM 92 C THR A 7 0.758 16.326 -2.430 1.00 0.39 C ATOM 93 O THR A 7 -0.346 16.035 -2.850 1.00 0.48 O ATOM 94 CB THR A 7 2.324 16.788 -4.373 1.00 0.49 C ATOM 95 OG1 THR A 7 3.490 16.225 -4.966 1.00 0.59 O ATOM 96 CG2 THR A 7 2.783 18.190 -3.923 1.00 0.57 C ATOM 0 H THR A 7 1.107 14.421 -4.450 1.00 0.46 H new ATOM 0 HA THR A 7 2.865 15.906 -2.482 1.00 0.43 H new ATOM 0 HB THR A 7 1.439 16.865 -5.004 1.00 0.49 H new ATOM 0 HG1 THR A 7 3.749 16.757 -5.747 1.00 0.59 H new ATOM 0 HG21 THR A 7 2.988 18.804 -4.800 1.00 0.57 H new ATOM 0 HG22 THR A 7 1.998 18.657 -3.328 1.00 0.57 H new ATOM 0 HG23 THR A 7 3.688 18.101 -3.322 1.00 0.57 H new ATOM 104 N TYR A 8 0.972 17.032 -1.347 1.00 0.32 N ATOM 105 CA TYR A 8 -0.164 17.542 -0.524 1.00 0.28 C ATOM 106 C TYR A 8 0.069 19.012 -0.217 1.00 0.26 C ATOM 107 O TYR A 8 1.156 19.524 -0.407 1.00 0.37 O ATOM 108 CB TYR A 8 -0.216 16.717 0.741 1.00 0.35 C ATOM 109 CG TYR A 8 -1.648 16.580 1.268 1.00 0.38 C ATOM 110 CD1 TYR A 8 -2.502 15.692 0.638 1.00 0.53 C ATOM 111 CD2 TYR A 8 -2.100 17.303 2.351 1.00 0.49 C ATOM 112 CE1 TYR A 8 -3.796 15.527 1.082 1.00 0.61 C ATOM 113 CE2 TYR A 8 -3.399 17.133 2.793 1.00 0.53 C ATOM 114 CZ TYR A 8 -4.252 16.249 2.165 1.00 0.51 C ATOM 115 OH TYR A 8 -5.549 16.098 2.614 1.00 0.61 O ATOM 0 H TYR A 8 1.897 17.279 -0.996 1.00 0.32 H new ATOM 0 HA TYR A 8 -1.114 17.456 -1.051 1.00 0.28 H new ATOM 0 HB2 TYR A 8 0.197 15.727 0.547 1.00 0.35 H new ATOM 0 HB3 TYR A 8 0.410 17.180 1.504 1.00 0.35 H new ATOM 0 HD1 TYR A 8 -2.151 15.123 -0.210 1.00 0.53 H new ATOM 0 HD2 TYR A 8 -1.443 17.999 2.852 1.00 0.49 H new ATOM 0 HE1 TYR A 8 -4.454 14.832 0.582 1.00 0.61 H new ATOM 0 HE2 TYR A 8 -3.751 17.700 3.642 1.00 0.53 H new ATOM 0 HH TYR A 8 -5.807 16.884 3.139 1.00 0.61 H new ATOM 125 N LYS A 9 -0.970 19.634 0.266 1.00 0.22 N ATOM 126 CA LYS A 9 -0.881 21.094 0.607 1.00 0.23 C ATOM 127 C LYS A 9 -1.326 21.350 2.037 1.00 0.21 C ATOM 128 O LYS A 9 -2.185 20.658 2.539 1.00 0.30 O ATOM 129 CB LYS A 9 -1.779 21.903 -0.350 1.00 0.31 C ATOM 130 CG LYS A 9 -1.411 21.578 -1.808 1.00 0.46 C ATOM 131 CD LYS A 9 -2.297 22.409 -2.760 1.00 0.64 C ATOM 132 CE LYS A 9 -1.979 22.022 -4.217 1.00 1.12 C ATOM 133 NZ LYS A 9 -2.301 20.582 -4.455 1.00 1.46 N ATOM 0 H LYS A 9 -1.877 19.202 0.441 1.00 0.22 H new ATOM 0 HA LYS A 9 0.159 21.404 0.503 1.00 0.23 H new ATOM 0 HB2 LYS A 9 -2.827 21.665 -0.168 1.00 0.31 H new ATOM 0 HB3 LYS A 9 -1.657 22.970 -0.163 1.00 0.31 H new ATOM 0 HG2 LYS A 9 -0.359 21.800 -1.987 1.00 0.46 H new ATOM 0 HG3 LYS A 9 -1.550 20.514 -2.001 1.00 0.46 H new ATOM 0 HD2 LYS A 9 -3.350 22.229 -2.545 1.00 0.64 H new ATOM 0 HD3 LYS A 9 -2.118 23.473 -2.607 1.00 0.64 H new ATOM 0 HE2 LYS A 9 -2.554 22.648 -4.900 1.00 1.12 H new ATOM 0 HE3 LYS A 9 -0.925 22.205 -4.427 1.00 1.12 H new ATOM 0 HZ1 LYS A 9 -2.856 20.490 -5.330 1.00 1.46 H new ATOM 0 HZ2 LYS A 9 -1.418 20.039 -4.546 1.00 1.46 H new ATOM 0 HZ3 LYS A 9 -2.853 20.213 -3.655 1.00 1.46 H new ATOM 147 N LEU A 10 -0.721 22.336 2.645 1.00 0.19 N ATOM 148 CA LEU A 10 -1.063 22.706 4.055 1.00 0.18 C ATOM 149 C LEU A 10 -1.252 24.223 4.183 1.00 0.18 C ATOM 150 O LEU A 10 -0.482 24.978 3.626 1.00 0.26 O ATOM 151 CB LEU A 10 0.099 22.181 4.936 1.00 0.21 C ATOM 152 CG LEU A 10 0.215 22.693 6.416 1.00 0.23 C ATOM 153 CD1 LEU A 10 0.766 24.136 6.514 1.00 0.31 C ATOM 154 CD2 LEU A 10 -1.112 22.599 7.182 1.00 0.24 C ATOM 0 H LEU A 10 0.007 22.911 2.220 1.00 0.19 H new ATOM 0 HA LEU A 10 -2.006 22.262 4.375 1.00 0.18 H new ATOM 0 HB2 LEU A 10 0.025 21.094 4.967 1.00 0.21 H new ATOM 0 HB3 LEU A 10 1.033 22.422 4.429 1.00 0.21 H new ATOM 0 HG LEU A 10 0.933 22.021 6.885 1.00 0.23 H new ATOM 0 HD11 LEU A 10 0.823 24.433 7.561 1.00 0.31 H new ATOM 0 HD12 LEU A 10 1.761 24.176 6.071 1.00 0.31 H new ATOM 0 HD13 LEU A 10 0.103 24.816 5.979 1.00 0.31 H new ATOM 0 HD21 LEU A 10 -0.972 22.966 8.199 1.00 0.24 H new ATOM 0 HD22 LEU A 10 -1.866 23.203 6.678 1.00 0.24 H new ATOM 0 HD23 LEU A 10 -1.441 21.560 7.214 1.00 0.24 H new ATOM 166 N VAL A 11 -2.264 24.615 4.913 1.00 0.19 N ATOM 167 CA VAL A 11 -2.567 26.065 5.140 1.00 0.20 C ATOM 168 C VAL A 11 -2.482 26.302 6.654 1.00 0.22 C ATOM 169 O VAL A 11 -2.744 25.414 7.441 1.00 0.30 O ATOM 170 CB VAL A 11 -3.989 26.399 4.683 1.00 0.29 C ATOM 171 CG1 VAL A 11 -4.233 27.929 4.736 1.00 0.37 C ATOM 172 CG2 VAL A 11 -4.214 25.911 3.239 1.00 0.36 C ATOM 0 H VAL A 11 -2.911 23.975 5.374 1.00 0.19 H new ATOM 0 HA VAL A 11 -1.867 26.685 4.581 1.00 0.20 H new ATOM 0 HB VAL A 11 -4.685 25.896 5.355 1.00 0.29 H new ATOM 0 HG11 VAL A 11 -5.249 28.147 4.408 1.00 0.37 H new ATOM 0 HG12 VAL A 11 -4.098 28.284 5.758 1.00 0.37 H new ATOM 0 HG13 VAL A 11 -3.524 28.434 4.080 1.00 0.37 H new ATOM 0 HG21 VAL A 11 -5.229 26.155 2.927 1.00 0.36 H new ATOM 0 HG22 VAL A 11 -3.502 26.401 2.574 1.00 0.36 H new ATOM 0 HG23 VAL A 11 -4.070 24.832 3.193 1.00 0.36 H new ATOM 182 N ILE A 12 -2.127 27.502 7.021 1.00 0.23 N ATOM 183 CA ILE A 12 -2.015 27.844 8.472 1.00 0.28 C ATOM 184 C ILE A 12 -3.043 28.946 8.754 1.00 0.37 C ATOM 185 O ILE A 12 -3.232 29.826 7.939 1.00 0.44 O ATOM 186 CB ILE A 12 -0.583 28.358 8.770 1.00 0.34 C ATOM 187 CG1 ILE A 12 0.438 27.236 8.363 1.00 0.38 C ATOM 188 CG2 ILE A 12 -0.478 28.776 10.261 1.00 0.48 C ATOM 189 CD1 ILE A 12 1.741 27.265 9.188 1.00 0.49 C ATOM 0 H ILE A 12 -1.909 28.264 6.379 1.00 0.23 H new ATOM 0 HA ILE A 12 -2.204 26.974 9.101 1.00 0.28 H new ATOM 0 HB ILE A 12 -0.347 29.248 8.186 1.00 0.34 H new ATOM 0 HG12 ILE A 12 -0.037 26.262 8.482 1.00 0.38 H new ATOM 0 HG13 ILE A 12 0.683 27.344 7.306 1.00 0.38 H new ATOM 0 HG21 ILE A 12 0.530 29.137 10.468 1.00 0.48 H new ATOM 0 HG22 ILE A 12 -1.197 29.569 10.468 1.00 0.48 H new ATOM 0 HG23 ILE A 12 -0.693 27.916 10.896 1.00 0.48 H new ATOM 0 HD11 ILE A 12 2.401 26.464 8.855 1.00 0.49 H new ATOM 0 HD12 ILE A 12 2.238 28.225 9.050 1.00 0.49 H new ATOM 0 HD13 ILE A 12 1.507 27.127 10.243 1.00 0.49 H new ATOM 201 N ASN A 13 -3.672 28.856 9.896 1.00 0.46 N ATOM 202 CA ASN A 13 -4.697 29.858 10.313 1.00 0.58 C ATOM 203 C ASN A 13 -4.407 30.243 11.772 1.00 0.72 C ATOM 204 O ASN A 13 -5.030 29.727 12.679 1.00 0.89 O ATOM 205 CB ASN A 13 -6.103 29.221 10.163 1.00 0.66 C ATOM 206 CG ASN A 13 -6.331 28.779 8.709 1.00 0.65 C ATOM 207 OD1 ASN A 13 -5.733 27.836 8.229 1.00 0.67 O ATOM 208 ND2 ASN A 13 -7.187 29.435 7.971 1.00 0.90 N ATOM 0 H ASN A 13 -3.514 28.111 10.574 1.00 0.46 H new ATOM 0 HA ASN A 13 -4.663 30.755 9.694 1.00 0.58 H new ATOM 0 HB2 ASN A 13 -6.195 28.364 10.830 1.00 0.66 H new ATOM 0 HB3 ASN A 13 -6.869 29.938 10.457 1.00 0.66 H new ATOM 0 HD21 ASN A 13 -7.347 29.154 7.004 1.00 0.90 H new ATOM 0 HD22 ASN A 13 -7.695 30.228 8.362 1.00 0.90 H new ATOM 299 N GLY A 19 -1.379 31.941 5.577 1.00 0.35 N ATOM 300 CA GLY A 19 -0.772 31.604 4.255 1.00 0.34 C ATOM 301 C GLY A 19 -0.695 30.093 4.119 1.00 0.31 C ATOM 302 O GLY A 19 -1.124 29.375 5.003 1.00 0.33 O ATOM 0 HA2 GLY A 19 -1.371 32.025 3.447 1.00 0.34 H new ATOM 0 HA3 GLY A 19 0.223 32.041 4.175 1.00 0.34 H new ATOM 306 N GLU A 20 -0.155 29.653 3.014 1.00 0.33 N ATOM 307 CA GLU A 20 -0.026 28.189 2.784 1.00 0.35 C ATOM 308 C GLU A 20 1.369 27.818 2.279 1.00 0.34 C ATOM 309 O GLU A 20 2.131 28.640 1.809 1.00 0.46 O ATOM 310 CB GLU A 20 -1.129 27.758 1.769 1.00 0.41 C ATOM 311 CG GLU A 20 -1.003 28.460 0.387 1.00 0.57 C ATOM 312 CD GLU A 20 0.258 28.003 -0.380 1.00 0.81 C ATOM 313 OE1 GLU A 20 0.405 26.800 -0.540 1.00 0.91 O ATOM 314 OE2 GLU A 20 1.004 28.888 -0.765 1.00 1.10 O ATOM 0 H GLU A 20 0.201 30.245 2.263 1.00 0.33 H new ATOM 0 HA GLU A 20 -0.161 27.658 3.727 1.00 0.35 H new ATOM 0 HB2 GLU A 20 -1.079 26.679 1.626 1.00 0.41 H new ATOM 0 HB3 GLU A 20 -2.109 27.979 2.193 1.00 0.41 H new ATOM 0 HG2 GLU A 20 -1.889 28.246 -0.211 1.00 0.57 H new ATOM 0 HG3 GLU A 20 -0.969 29.540 0.530 1.00 0.57 H new ATOM 321 N THR A 21 1.625 26.551 2.419 1.00 0.30 N ATOM 322 CA THR A 21 2.905 25.912 2.006 1.00 0.32 C ATOM 323 C THR A 21 2.523 24.523 1.488 1.00 0.27 C ATOM 324 O THR A 21 1.442 24.043 1.765 1.00 0.37 O ATOM 325 CB THR A 21 3.851 25.779 3.223 1.00 0.37 C ATOM 326 OG1 THR A 21 3.098 25.040 4.178 1.00 0.44 O ATOM 327 CG2 THR A 21 4.145 27.132 3.903 1.00 0.51 C ATOM 0 H THR A 21 0.959 25.895 2.827 1.00 0.30 H new ATOM 0 HA THR A 21 3.424 26.500 1.249 1.00 0.32 H new ATOM 0 HB THR A 21 4.794 25.338 2.900 1.00 0.37 H new ATOM 0 HG1 THR A 21 3.634 24.910 4.988 1.00 0.44 H new ATOM 0 HG21 THR A 21 4.814 26.976 4.750 1.00 0.51 H new ATOM 0 HG22 THR A 21 4.617 27.804 3.187 1.00 0.51 H new ATOM 0 HG23 THR A 21 3.212 27.573 4.254 1.00 0.51 H new ATOM 335 N THR A 22 3.401 23.900 0.753 1.00 0.27 N ATOM 336 CA THR A 22 3.085 22.537 0.228 1.00 0.28 C ATOM 337 C THR A 22 4.295 21.626 0.460 1.00 0.31 C ATOM 338 O THR A 22 5.380 22.100 0.742 1.00 0.41 O ATOM 339 CB THR A 22 2.779 22.610 -1.286 1.00 0.34 C ATOM 340 OG1 THR A 22 3.959 23.101 -1.916 1.00 0.48 O ATOM 341 CG2 THR A 22 1.711 23.674 -1.601 1.00 0.44 C ATOM 0 H THR A 22 4.316 24.269 0.493 1.00 0.27 H new ATOM 0 HA THR A 22 2.212 22.140 0.746 1.00 0.28 H new ATOM 0 HB THR A 22 2.448 21.626 -1.617 1.00 0.34 H new ATOM 0 HG1 THR A 22 3.812 23.163 -2.883 1.00 0.48 H new ATOM 0 HG21 THR A 22 1.524 23.695 -2.675 1.00 0.44 H new ATOM 0 HG22 THR A 22 0.788 23.429 -1.076 1.00 0.44 H new ATOM 0 HG23 THR A 22 2.065 24.652 -1.275 1.00 0.44 H new ATOM 349 N THR A 23 4.073 20.346 0.337 1.00 0.31 N ATOM 350 CA THR A 23 5.190 19.368 0.537 1.00 0.38 C ATOM 351 C THR A 23 4.831 18.055 -0.158 1.00 0.35 C ATOM 352 O THR A 23 3.735 17.888 -0.658 1.00 0.37 O ATOM 353 CB THR A 23 5.413 19.124 2.075 1.00 0.46 C ATOM 354 OG1 THR A 23 6.702 18.520 2.137 1.00 0.59 O ATOM 355 CG2 THR A 23 4.481 18.032 2.672 1.00 0.48 C ATOM 0 H THR A 23 3.170 19.932 0.107 1.00 0.31 H new ATOM 0 HA THR A 23 6.111 19.765 0.109 1.00 0.38 H new ATOM 0 HB THR A 23 5.255 20.062 2.607 1.00 0.46 H new ATOM 0 HG1 THR A 23 6.697 17.806 2.808 1.00 0.59 H new ATOM 0 HG21 THR A 23 4.690 17.917 3.736 1.00 0.48 H new ATOM 0 HG22 THR A 23 3.441 18.328 2.537 1.00 0.48 H new ATOM 0 HG23 THR A 23 4.658 17.085 2.163 1.00 0.48 H new ATOM 363 N GLU A 24 5.778 17.158 -0.150 1.00 0.39 N ATOM 364 CA GLU A 24 5.560 15.830 -0.785 1.00 0.49 C ATOM 365 C GLU A 24 5.479 14.882 0.414 1.00 0.50 C ATOM 366 O GLU A 24 6.145 15.077 1.414 1.00 0.57 O ATOM 367 CB GLU A 24 6.765 15.501 -1.724 1.00 0.64 C ATOM 368 CG GLU A 24 8.097 15.245 -0.949 1.00 1.04 C ATOM 369 CD GLU A 24 8.157 13.851 -0.262 1.00 1.41 C ATOM 370 OE1 GLU A 24 7.405 12.965 -0.644 1.00 1.42 O ATOM 371 OE2 GLU A 24 8.985 13.749 0.629 1.00 1.86 O ATOM 0 H GLU A 24 6.698 17.289 0.271 1.00 0.39 H new ATOM 0 HA GLU A 24 4.670 15.766 -1.412 1.00 0.49 H new ATOM 0 HB2 GLU A 24 6.524 14.620 -2.319 1.00 0.64 H new ATOM 0 HB3 GLU A 24 6.910 16.327 -2.421 1.00 0.64 H new ATOM 0 HG2 GLU A 24 8.934 15.336 -1.641 1.00 1.04 H new ATOM 0 HG3 GLU A 24 8.223 16.020 -0.193 1.00 1.04 H new ATOM 378 N ALA A 25 4.653 13.887 0.272 1.00 0.52 N ATOM 379 CA ALA A 25 4.462 12.882 1.355 1.00 0.56 C ATOM 380 C ALA A 25 4.257 11.484 0.776 1.00 0.48 C ATOM 381 O ALA A 25 4.058 11.315 -0.412 1.00 0.54 O ATOM 382 CB ALA A 25 3.239 13.313 2.180 1.00 0.70 C ATOM 0 H ALA A 25 4.091 13.723 -0.563 1.00 0.52 H new ATOM 0 HA ALA A 25 5.350 12.838 1.986 1.00 0.56 H new ATOM 0 HB1 ALA A 25 3.071 12.596 2.984 1.00 0.70 H new ATOM 0 HB2 ALA A 25 3.417 14.300 2.606 1.00 0.70 H new ATOM 0 HB3 ALA A 25 2.360 13.349 1.536 1.00 0.70 H new ATOM 388 N VAL A 26 4.306 10.524 1.658 1.00 0.47 N ATOM 389 CA VAL A 26 4.120 9.098 1.278 1.00 0.60 C ATOM 390 C VAL A 26 2.742 8.801 1.861 1.00 0.68 C ATOM 391 O VAL A 26 1.823 8.463 1.143 1.00 0.89 O ATOM 392 CB VAL A 26 5.248 8.262 1.941 1.00 0.66 C ATOM 393 CG1 VAL A 26 5.010 6.749 1.729 1.00 0.87 C ATOM 394 CG2 VAL A 26 6.606 8.660 1.315 1.00 0.79 C ATOM 0 H VAL A 26 4.472 10.675 2.653 1.00 0.47 H new ATOM 0 HA VAL A 26 4.172 8.872 0.213 1.00 0.60 H new ATOM 0 HB VAL A 26 5.251 8.464 3.012 1.00 0.66 H new ATOM 0 HG11 VAL A 26 5.813 6.184 2.202 1.00 0.87 H new ATOM 0 HG12 VAL A 26 4.056 6.465 2.173 1.00 0.87 H new ATOM 0 HG13 VAL A 26 4.993 6.529 0.661 1.00 0.87 H new ATOM 0 HG21 VAL A 26 7.404 8.077 1.775 1.00 0.79 H new ATOM 0 HG22 VAL A 26 6.584 8.462 0.243 1.00 0.79 H new ATOM 0 HG23 VAL A 26 6.788 9.721 1.485 1.00 0.79 H new ATOM 404 N ASP A 27 2.659 8.957 3.156 1.00 0.56 N ATOM 405 CA ASP A 27 1.388 8.716 3.899 1.00 0.64 C ATOM 406 C ASP A 27 1.006 10.007 4.647 1.00 0.47 C ATOM 407 O ASP A 27 1.810 10.908 4.800 1.00 0.46 O ATOM 408 CB ASP A 27 1.647 7.528 4.866 1.00 0.80 C ATOM 409 CG ASP A 27 0.405 7.196 5.716 1.00 0.89 C ATOM 410 OD1 ASP A 27 0.202 7.921 6.678 1.00 0.76 O ATOM 411 OD2 ASP A 27 -0.267 6.245 5.353 1.00 1.21 O ATOM 0 H ASP A 27 3.440 9.249 3.744 1.00 0.56 H new ATOM 0 HA ASP A 27 0.557 8.462 3.241 1.00 0.64 H new ATOM 0 HB2 ASP A 27 1.939 6.649 4.291 1.00 0.80 H new ATOM 0 HB3 ASP A 27 2.482 7.771 5.523 1.00 0.80 H new ATOM 416 N ALA A 28 -0.231 10.055 5.083 1.00 0.49 N ATOM 417 CA ALA A 28 -0.775 11.233 5.837 1.00 0.55 C ATOM 418 C ALA A 28 0.255 11.723 6.872 1.00 0.54 C ATOM 419 O ALA A 28 0.558 12.897 6.978 1.00 0.76 O ATOM 420 CB ALA A 28 -2.073 10.800 6.539 1.00 0.70 C ATOM 0 H ALA A 28 -0.907 9.304 4.943 1.00 0.49 H new ATOM 0 HA ALA A 28 -0.980 12.054 5.150 1.00 0.55 H new ATOM 0 HB1 ALA A 28 -2.485 11.643 7.094 1.00 0.70 H new ATOM 0 HB2 ALA A 28 -2.796 10.467 5.794 1.00 0.70 H new ATOM 0 HB3 ALA A 28 -1.859 9.983 7.227 1.00 0.70 H new ATOM 426 N ALA A 29 0.765 10.767 7.608 1.00 0.48 N ATOM 427 CA ALA A 29 1.783 11.054 8.661 1.00 0.65 C ATOM 428 C ALA A 29 2.979 11.808 8.068 1.00 0.63 C ATOM 429 O ALA A 29 3.362 12.829 8.593 1.00 0.79 O ATOM 430 CB ALA A 29 2.241 9.723 9.274 1.00 0.84 C ATOM 0 H ALA A 29 0.513 9.783 7.520 1.00 0.48 H new ATOM 0 HA ALA A 29 1.342 11.685 9.432 1.00 0.65 H new ATOM 0 HB1 ALA A 29 2.986 9.915 10.046 1.00 0.84 H new ATOM 0 HB2 ALA A 29 1.385 9.212 9.715 1.00 0.84 H new ATOM 0 HB3 ALA A 29 2.678 9.096 8.497 1.00 0.84 H new ATOM 436 N THR A 30 3.544 11.297 6.999 1.00 0.53 N ATOM 437 CA THR A 30 4.722 11.971 6.346 1.00 0.51 C ATOM 438 C THR A 30 4.447 13.475 6.187 1.00 0.45 C ATOM 439 O THR A 30 5.232 14.312 6.590 1.00 0.50 O ATOM 440 CB THR A 30 4.975 11.351 4.948 1.00 0.54 C ATOM 441 OG1 THR A 30 5.027 9.941 5.124 1.00 0.67 O ATOM 442 CG2 THR A 30 6.382 11.709 4.431 1.00 0.67 C ATOM 0 H THR A 30 3.240 10.436 6.545 1.00 0.53 H new ATOM 0 HA THR A 30 5.600 11.827 6.975 1.00 0.51 H new ATOM 0 HB THR A 30 4.200 11.705 4.268 1.00 0.54 H new ATOM 0 HG1 THR A 30 5.901 9.607 4.833 1.00 0.67 H new ATOM 0 HG21 THR A 30 6.533 11.262 3.449 1.00 0.67 H new ATOM 0 HG22 THR A 30 6.477 12.792 4.355 1.00 0.67 H new ATOM 0 HG23 THR A 30 7.132 11.327 5.123 1.00 0.67 H new ATOM 450 N ALA A 31 3.319 13.762 5.588 1.00 0.42 N ATOM 451 CA ALA A 31 2.921 15.190 5.370 1.00 0.41 C ATOM 452 C ALA A 31 2.975 15.938 6.696 1.00 0.45 C ATOM 453 O ALA A 31 3.675 16.927 6.811 1.00 0.46 O ATOM 454 CB ALA A 31 1.484 15.259 4.812 1.00 0.40 C ATOM 0 H ALA A 31 2.655 13.070 5.240 1.00 0.42 H new ATOM 0 HA ALA A 31 3.608 15.645 4.657 1.00 0.41 H new ATOM 0 HB1 ALA A 31 1.204 16.301 4.657 1.00 0.40 H new ATOM 0 HB2 ALA A 31 1.436 14.725 3.863 1.00 0.40 H new ATOM 0 HB3 ALA A 31 0.796 14.800 5.522 1.00 0.40 H new ATOM 460 N GLU A 32 2.230 15.429 7.651 1.00 0.59 N ATOM 461 CA GLU A 32 2.200 16.066 8.996 1.00 0.66 C ATOM 462 C GLU A 32 3.623 16.317 9.495 1.00 0.64 C ATOM 463 O GLU A 32 3.904 17.401 9.938 1.00 0.69 O ATOM 464 CB GLU A 32 1.462 15.162 10.006 1.00 0.82 C ATOM 465 CG GLU A 32 1.427 15.889 11.393 1.00 0.98 C ATOM 466 CD GLU A 32 0.638 15.115 12.474 1.00 1.32 C ATOM 467 OE1 GLU A 32 0.104 14.056 12.176 1.00 1.42 O ATOM 468 OE2 GLU A 32 0.616 15.650 13.570 1.00 1.53 O ATOM 0 H GLU A 32 1.644 14.600 7.551 1.00 0.59 H new ATOM 0 HA GLU A 32 1.672 17.015 8.910 1.00 0.66 H new ATOM 0 HB2 GLU A 32 0.449 14.957 9.660 1.00 0.82 H new ATOM 0 HB3 GLU A 32 1.969 14.201 10.095 1.00 0.82 H new ATOM 0 HG2 GLU A 32 2.449 16.042 11.740 1.00 0.98 H new ATOM 0 HG3 GLU A 32 0.982 16.876 11.266 1.00 0.98 H new ATOM 475 N LYS A 33 4.469 15.322 9.410 1.00 0.62 N ATOM 476 CA LYS A 33 5.888 15.440 9.868 1.00 0.61 C ATOM 477 C LYS A 33 6.639 16.639 9.276 1.00 0.48 C ATOM 478 O LYS A 33 7.192 17.429 10.015 1.00 0.52 O ATOM 479 CB LYS A 33 6.614 14.114 9.509 1.00 0.71 C ATOM 480 CG LYS A 33 8.078 14.128 10.001 1.00 0.83 C ATOM 481 CD LYS A 33 8.746 12.781 9.624 1.00 1.06 C ATOM 482 CE LYS A 33 10.229 12.791 10.054 1.00 1.32 C ATOM 483 NZ LYS A 33 10.983 13.853 9.318 1.00 1.47 N ATOM 0 H LYS A 33 4.228 14.406 9.031 1.00 0.62 H new ATOM 0 HA LYS A 33 5.878 15.615 10.944 1.00 0.61 H new ATOM 0 HB2 LYS A 33 6.085 13.273 9.958 1.00 0.71 H new ATOM 0 HB3 LYS A 33 6.592 13.965 8.429 1.00 0.71 H new ATOM 0 HG2 LYS A 33 8.620 14.958 9.548 1.00 0.83 H new ATOM 0 HG3 LYS A 33 8.112 14.277 11.080 1.00 0.83 H new ATOM 0 HD2 LYS A 33 8.223 11.957 10.110 1.00 1.06 H new ATOM 0 HD3 LYS A 33 8.671 12.616 8.549 1.00 1.06 H new ATOM 0 HE2 LYS A 33 10.301 12.964 11.128 1.00 1.32 H new ATOM 0 HE3 LYS A 33 10.677 11.817 9.858 1.00 1.32 H new ATOM 0 HZ1 LYS A 33 12.004 13.668 9.392 1.00 1.47 H new ATOM 0 HZ2 LYS A 33 10.701 13.848 8.317 1.00 1.47 H new ATOM 0 HZ3 LYS A 33 10.769 14.782 9.733 1.00 1.47 H new ATOM 497 N VAL A 34 6.643 16.764 7.973 1.00 0.40 N ATOM 498 CA VAL A 34 7.380 17.931 7.371 1.00 0.31 C ATOM 499 C VAL A 34 6.699 19.234 7.767 1.00 0.28 C ATOM 500 O VAL A 34 7.350 20.146 8.244 1.00 0.34 O ATOM 501 CB VAL A 34 7.404 17.765 5.823 1.00 0.35 C ATOM 502 CG1 VAL A 34 8.206 18.925 5.180 1.00 0.43 C ATOM 503 CG2 VAL A 34 8.101 16.432 5.464 1.00 0.47 C ATOM 0 H VAL A 34 6.186 16.135 7.313 1.00 0.40 H new ATOM 0 HA VAL A 34 8.404 17.960 7.743 1.00 0.31 H new ATOM 0 HB VAL A 34 6.380 17.772 5.450 1.00 0.35 H new ATOM 0 HG11 VAL A 34 8.219 18.802 4.097 1.00 0.43 H new ATOM 0 HG12 VAL A 34 7.736 19.876 5.432 1.00 0.43 H new ATOM 0 HG13 VAL A 34 9.228 18.914 5.558 1.00 0.43 H new ATOM 0 HG21 VAL A 34 8.120 16.312 4.381 1.00 0.47 H new ATOM 0 HG22 VAL A 34 9.122 16.441 5.846 1.00 0.47 H new ATOM 0 HG23 VAL A 34 7.553 15.603 5.912 1.00 0.47 H new ATOM 513 N PHE A 35 5.409 19.295 7.579 1.00 0.31 N ATOM 514 CA PHE A 35 4.697 20.546 7.952 1.00 0.33 C ATOM 515 C PHE A 35 4.814 20.776 9.467 1.00 0.34 C ATOM 516 O PHE A 35 4.750 21.902 9.910 1.00 0.40 O ATOM 517 CB PHE A 35 3.218 20.453 7.590 1.00 0.43 C ATOM 518 CG PHE A 35 2.958 20.425 6.071 1.00 0.33 C ATOM 519 CD1 PHE A 35 3.493 21.397 5.238 1.00 0.33 C ATOM 520 CD2 PHE A 35 2.161 19.436 5.520 1.00 0.33 C ATOM 521 CE1 PHE A 35 3.233 21.380 3.883 1.00 0.31 C ATOM 522 CE2 PHE A 35 1.900 19.420 4.165 1.00 0.31 C ATOM 523 CZ PHE A 35 2.437 20.392 3.345 1.00 0.30 C ATOM 0 H PHE A 35 4.829 18.550 7.192 1.00 0.31 H new ATOM 0 HA PHE A 35 5.152 21.372 7.406 1.00 0.33 H new ATOM 0 HB2 PHE A 35 2.798 19.553 8.039 1.00 0.43 H new ATOM 0 HB3 PHE A 35 2.691 21.302 8.025 1.00 0.43 H new ATOM 0 HD1 PHE A 35 4.118 22.173 5.654 1.00 0.33 H new ATOM 0 HD2 PHE A 35 1.740 18.671 6.156 1.00 0.33 H new ATOM 0 HE1 PHE A 35 3.654 22.142 3.243 1.00 0.31 H new ATOM 0 HE2 PHE A 35 1.275 18.646 3.745 1.00 0.31 H new ATOM 0 HZ PHE A 35 2.234 20.378 2.284 1.00 0.30 H new ATOM 533 N LYS A 36 4.994 19.715 10.221 1.00 0.41 N ATOM 534 CA LYS A 36 5.116 19.829 11.709 1.00 0.42 C ATOM 535 C LYS A 36 6.444 20.505 11.995 1.00 0.38 C ATOM 536 O LYS A 36 6.440 21.508 12.672 1.00 0.45 O ATOM 537 CB LYS A 36 5.080 18.416 12.364 1.00 0.50 C ATOM 538 CG LYS A 36 5.231 18.483 13.907 1.00 0.50 C ATOM 539 CD LYS A 36 4.024 19.220 14.547 1.00 0.72 C ATOM 540 CE LYS A 36 4.125 19.146 16.083 1.00 0.94 C ATOM 541 NZ LYS A 36 4.032 17.728 16.543 1.00 1.15 N ATOM 0 H LYS A 36 5.062 18.763 9.862 1.00 0.41 H new ATOM 0 HA LYS A 36 4.289 20.406 12.122 1.00 0.42 H new ATOM 0 HB2 LYS A 36 4.140 17.925 12.113 1.00 0.50 H new ATOM 0 HB3 LYS A 36 5.880 17.804 11.948 1.00 0.50 H new ATOM 0 HG2 LYS A 36 5.305 17.474 14.314 1.00 0.50 H new ATOM 0 HG3 LYS A 36 6.156 18.999 14.164 1.00 0.50 H new ATOM 0 HD2 LYS A 36 4.008 20.261 14.224 1.00 0.72 H new ATOM 0 HD3 LYS A 36 3.090 18.768 14.212 1.00 0.72 H new ATOM 0 HE2 LYS A 36 5.068 19.581 16.413 1.00 0.94 H new ATOM 0 HE3 LYS A 36 3.327 19.735 16.535 1.00 0.94 H new ATOM 0 HZ1 LYS A 36 3.746 17.705 17.543 1.00 1.15 H new ATOM 0 HZ2 LYS A 36 3.327 17.223 15.970 1.00 1.15 H new ATOM 0 HZ3 LYS A 36 4.958 17.267 16.437 1.00 1.15 H new ATOM 555 N GLN A 37 7.529 19.957 11.495 1.00 0.35 N ATOM 556 CA GLN A 37 8.882 20.568 11.724 1.00 0.34 C ATOM 557 C GLN A 37 8.740 22.087 11.567 1.00 0.31 C ATOM 558 O GLN A 37 9.103 22.847 12.444 1.00 0.36 O ATOM 559 CB GLN A 37 9.867 19.987 10.681 1.00 0.48 C ATOM 560 CG GLN A 37 11.285 20.615 10.807 1.00 0.64 C ATOM 561 CD GLN A 37 11.934 20.280 12.164 1.00 0.83 C ATOM 562 OE1 GLN A 37 11.511 20.737 13.207 1.00 0.92 O ATOM 563 NE2 GLN A 37 12.969 19.485 12.186 1.00 1.20 N ATOM 0 H GLN A 37 7.536 19.106 10.933 1.00 0.35 H new ATOM 0 HA GLN A 37 9.265 20.345 12.720 1.00 0.34 H new ATOM 0 HB2 GLN A 37 9.936 18.907 10.810 1.00 0.48 H new ATOM 0 HB3 GLN A 37 9.479 20.165 9.678 1.00 0.48 H new ATOM 0 HG2 GLN A 37 11.919 20.249 9.999 1.00 0.64 H new ATOM 0 HG3 GLN A 37 11.216 21.697 10.693 1.00 0.64 H new ATOM 0 HE21 GLN A 37 13.332 19.096 11.316 1.00 1.20 H new ATOM 0 HE22 GLN A 37 13.415 19.253 13.073 1.00 1.20 H new ATOM 572 N TYR A 38 8.193 22.466 10.438 1.00 0.32 N ATOM 573 CA TYR A 38 7.995 23.925 10.172 1.00 0.36 C ATOM 574 C TYR A 38 7.085 24.554 11.252 1.00 0.39 C ATOM 575 O TYR A 38 7.496 25.451 11.956 1.00 0.48 O ATOM 576 CB TYR A 38 7.354 24.113 8.775 1.00 0.41 C ATOM 577 CG TYR A 38 6.979 25.599 8.607 1.00 0.48 C ATOM 578 CD1 TYR A 38 7.943 26.588 8.700 1.00 0.62 C ATOM 579 CD2 TYR A 38 5.666 25.963 8.378 1.00 0.61 C ATOM 580 CE1 TYR A 38 7.596 27.922 8.567 1.00 0.70 C ATOM 581 CE2 TYR A 38 5.319 27.294 8.245 1.00 0.73 C ATOM 582 CZ TYR A 38 6.282 28.277 8.340 1.00 0.71 C ATOM 583 OH TYR A 38 5.940 29.611 8.220 1.00 0.85 O ATOM 0 H TYR A 38 7.879 21.838 9.698 1.00 0.32 H new ATOM 0 HA TYR A 38 8.964 24.423 10.201 1.00 0.36 H new ATOM 0 HB2 TYR A 38 8.050 23.807 7.994 1.00 0.41 H new ATOM 0 HB3 TYR A 38 6.469 23.485 8.677 1.00 0.41 H new ATOM 0 HD1 TYR A 38 8.973 26.317 8.878 1.00 0.62 H new ATOM 0 HD2 TYR A 38 4.904 25.201 8.302 1.00 0.61 H new ATOM 0 HE1 TYR A 38 8.355 28.686 8.641 1.00 0.70 H new ATOM 0 HE2 TYR A 38 4.289 27.566 8.066 1.00 0.73 H new ATOM 0 HH TYR A 38 4.976 29.689 8.062 1.00 0.85 H new ATOM 593 N ALA A 39 5.873 24.073 11.352 1.00 0.41 N ATOM 594 CA ALA A 39 4.890 24.593 12.356 1.00 0.45 C ATOM 595 C ALA A 39 5.444 24.682 13.779 1.00 0.42 C ATOM 596 O ALA A 39 5.000 25.509 14.543 1.00 0.51 O ATOM 597 CB ALA A 39 3.648 23.683 12.343 1.00 0.55 C ATOM 0 H ALA A 39 5.512 23.321 10.765 1.00 0.41 H new ATOM 0 HA ALA A 39 4.644 25.614 12.064 1.00 0.45 H new ATOM 0 HB1 ALA A 39 2.922 24.048 13.069 1.00 0.55 H new ATOM 0 HB2 ALA A 39 3.202 23.690 11.348 1.00 0.55 H new ATOM 0 HB3 ALA A 39 3.940 22.665 12.602 1.00 0.55 H new ATOM 603 N ASN A 40 6.388 23.838 14.093 1.00 0.44 N ATOM 604 CA ASN A 40 7.006 23.835 15.449 1.00 0.45 C ATOM 605 C ASN A 40 7.951 25.038 15.448 1.00 0.49 C ATOM 606 O ASN A 40 7.820 25.909 16.285 1.00 0.65 O ATOM 607 CB ASN A 40 7.757 22.498 15.628 1.00 0.48 C ATOM 608 CG ASN A 40 8.347 22.404 17.040 1.00 0.61 C ATOM 609 OD1 ASN A 40 9.242 23.138 17.409 1.00 0.76 O ATOM 610 ND2 ASN A 40 7.869 21.509 17.860 1.00 0.76 N ATOM 0 H ASN A 40 6.764 23.137 13.454 1.00 0.44 H new ATOM 0 HA ASN A 40 6.294 23.915 16.270 1.00 0.45 H new ATOM 0 HB2 ASN A 40 7.076 21.665 15.455 1.00 0.48 H new ATOM 0 HB3 ASN A 40 8.553 22.418 14.888 1.00 0.48 H new ATOM 0 HD21 ASN A 40 8.247 21.429 18.804 1.00 0.76 H new ATOM 0 HD22 ASN A 40 7.118 20.889 17.557 1.00 0.76 H new ATOM 617 N ASP A 41 8.868 25.034 14.507 1.00 0.43 N ATOM 618 CA ASP A 41 9.863 26.146 14.359 1.00 0.49 C ATOM 619 C ASP A 41 9.147 27.500 14.531 1.00 0.55 C ATOM 620 O ASP A 41 9.580 28.366 15.265 1.00 0.72 O ATOM 621 CB ASP A 41 10.491 26.034 12.968 1.00 0.48 C ATOM 622 CG ASP A 41 11.622 27.062 12.777 1.00 0.63 C ATOM 623 OD1 ASP A 41 11.288 28.230 12.651 1.00 0.87 O ATOM 624 OD2 ASP A 41 12.759 26.620 12.767 1.00 0.78 O ATOM 0 H ASP A 41 8.970 24.288 13.819 1.00 0.43 H new ATOM 0 HA ASP A 41 10.642 26.077 15.118 1.00 0.49 H new ATOM 0 HB2 ASP A 41 10.884 25.028 12.825 1.00 0.48 H new ATOM 0 HB3 ASP A 41 9.725 26.188 12.208 1.00 0.48 H new ATOM 629 N ASN A 42 8.053 27.595 13.816 1.00 0.46 N ATOM 630 CA ASN A 42 7.193 28.816 13.824 1.00 0.53 C ATOM 631 C ASN A 42 6.533 29.010 15.212 1.00 0.54 C ATOM 632 O ASN A 42 6.738 30.029 15.840 1.00 0.64 O ATOM 633 CB ASN A 42 6.127 28.642 12.714 1.00 0.58 C ATOM 634 CG ASN A 42 5.314 29.935 12.515 1.00 0.64 C ATOM 635 OD1 ASN A 42 4.785 30.502 13.450 1.00 0.76 O ATOM 636 ND2 ASN A 42 5.177 30.446 11.319 1.00 0.67 N ATOM 0 H ASN A 42 7.711 26.851 13.208 1.00 0.46 H new ATOM 0 HA ASN A 42 7.790 29.708 13.631 1.00 0.53 H new ATOM 0 HB2 ASN A 42 6.614 28.368 11.778 1.00 0.58 H new ATOM 0 HB3 ASN A 42 5.456 27.824 12.976 1.00 0.58 H new ATOM 0 HD21 ASN A 42 4.636 31.301 11.189 1.00 0.67 H new ATOM 0 HD22 ASN A 42 5.611 29.990 10.517 1.00 0.67 H new ATOM 643 N GLY A 43 5.769 28.033 15.645 1.00 0.48 N ATOM 644 CA GLY A 43 5.067 28.086 16.971 1.00 0.52 C ATOM 645 C GLY A 43 3.543 28.109 16.775 1.00 0.54 C ATOM 646 O GLY A 43 2.849 28.910 17.370 1.00 0.61 O ATOM 0 H GLY A 43 5.598 27.176 15.119 1.00 0.48 H new ATOM 0 HA2 GLY A 43 5.349 27.222 17.573 1.00 0.52 H new ATOM 0 HA3 GLY A 43 5.382 28.973 17.520 1.00 0.52 H new ATOM 650 N VAL A 44 3.084 27.215 15.936 1.00 0.52 N ATOM 651 CA VAL A 44 1.627 27.077 15.610 1.00 0.57 C ATOM 652 C VAL A 44 1.269 25.598 15.856 1.00 0.62 C ATOM 653 O VAL A 44 1.209 24.810 14.932 1.00 0.75 O ATOM 654 CB VAL A 44 1.397 27.466 14.121 1.00 0.67 C ATOM 655 CG1 VAL A 44 -0.114 27.702 13.916 1.00 0.73 C ATOM 656 CG2 VAL A 44 2.141 28.777 13.782 1.00 0.71 C ATOM 0 H VAL A 44 3.681 26.550 15.445 1.00 0.52 H new ATOM 0 HA VAL A 44 1.003 27.728 16.222 1.00 0.57 H new ATOM 0 HB VAL A 44 1.769 26.668 13.479 1.00 0.67 H new ATOM 0 HG11 VAL A 44 -0.302 27.977 12.878 1.00 0.73 H new ATOM 0 HG12 VAL A 44 -0.660 26.790 14.155 1.00 0.73 H new ATOM 0 HG13 VAL A 44 -0.449 28.507 14.570 1.00 0.73 H new ATOM 0 HG21 VAL A 44 1.969 29.033 12.737 1.00 0.71 H new ATOM 0 HG22 VAL A 44 1.771 29.581 14.419 1.00 0.71 H new ATOM 0 HG23 VAL A 44 3.209 28.643 13.951 1.00 0.71 H new ATOM 666 N ASP A 45 1.048 25.263 17.103 1.00 0.64 N ATOM 667 CA ASP A 45 0.704 23.850 17.468 1.00 0.72 C ATOM 668 C ASP A 45 -0.534 23.743 18.392 1.00 0.70 C ATOM 669 O ASP A 45 -0.401 23.537 19.584 1.00 0.86 O ATOM 670 CB ASP A 45 1.974 23.230 18.132 1.00 0.88 C ATOM 671 CG ASP A 45 3.202 23.364 17.191 1.00 1.05 C ATOM 672 OD1 ASP A 45 3.724 24.466 17.112 1.00 1.17 O ATOM 673 OD2 ASP A 45 3.551 22.356 16.595 1.00 1.19 O ATOM 0 H ASP A 45 1.091 25.910 17.890 1.00 0.64 H new ATOM 0 HA ASP A 45 0.423 23.300 16.570 1.00 0.72 H new ATOM 0 HB2 ASP A 45 2.178 23.731 19.078 1.00 0.88 H new ATOM 0 HB3 ASP A 45 1.796 22.179 18.359 1.00 0.88 H new ATOM 678 N GLY A 46 -1.705 23.893 17.813 1.00 0.57 N ATOM 679 CA GLY A 46 -2.986 23.811 18.595 1.00 0.63 C ATOM 680 C GLY A 46 -3.972 22.761 18.055 1.00 0.56 C ATOM 681 O GLY A 46 -4.272 21.777 18.702 1.00 0.67 O ATOM 0 H GLY A 46 -1.830 24.072 16.816 1.00 0.57 H new ATOM 0 HA2 GLY A 46 -2.753 23.578 19.634 1.00 0.63 H new ATOM 0 HA3 GLY A 46 -3.469 24.788 18.588 1.00 0.63 H new ATOM 685 N GLU A 47 -4.437 23.034 16.865 1.00 0.46 N ATOM 686 CA GLU A 47 -5.411 22.175 16.117 1.00 0.43 C ATOM 687 C GLU A 47 -4.621 21.900 14.845 1.00 0.43 C ATOM 688 O GLU A 47 -4.673 22.654 13.898 1.00 0.77 O ATOM 689 CB GLU A 47 -6.684 22.996 15.852 1.00 0.48 C ATOM 690 CG GLU A 47 -7.299 23.461 17.193 1.00 0.55 C ATOM 691 CD GLU A 47 -8.438 24.460 16.922 1.00 0.59 C ATOM 692 OE1 GLU A 47 -8.108 25.534 16.443 1.00 0.62 O ATOM 693 OE2 GLU A 47 -9.567 24.098 17.208 1.00 0.79 O ATOM 0 H GLU A 47 -4.164 23.870 16.349 1.00 0.46 H new ATOM 0 HA GLU A 47 -5.746 21.266 16.616 1.00 0.43 H new ATOM 0 HB2 GLU A 47 -6.447 23.860 15.231 1.00 0.48 H new ATOM 0 HB3 GLU A 47 -7.406 22.395 15.300 1.00 0.48 H new ATOM 0 HG2 GLU A 47 -7.679 22.603 17.747 1.00 0.55 H new ATOM 0 HG3 GLU A 47 -6.533 23.927 17.813 1.00 0.55 H new ATOM 700 N TRP A 48 -3.904 20.815 14.878 1.00 0.29 N ATOM 701 CA TRP A 48 -3.047 20.393 13.729 1.00 0.29 C ATOM 702 C TRP A 48 -3.594 19.106 13.100 1.00 0.32 C ATOM 703 O TRP A 48 -3.214 18.014 13.478 1.00 0.49 O ATOM 704 CB TRP A 48 -1.721 20.243 14.346 1.00 0.42 C ATOM 705 CG TRP A 48 -0.490 20.446 13.468 1.00 0.34 C ATOM 706 CD1 TRP A 48 0.712 20.574 14.062 1.00 0.37 C ATOM 707 CD2 TRP A 48 -0.342 20.524 12.128 1.00 0.27 C ATOM 708 NE1 TRP A 48 1.540 20.725 13.056 1.00 0.33 N ATOM 709 CE2 TRP A 48 0.998 20.709 11.853 1.00 0.28 C ATOM 710 CE3 TRP A 48 -1.229 20.464 11.076 1.00 0.27 C ATOM 711 CZ2 TRP A 48 1.442 20.824 10.561 1.00 0.27 C ATOM 712 CZ3 TRP A 48 -0.784 20.578 9.786 1.00 0.28 C ATOM 713 CH2 TRP A 48 0.545 20.758 9.526 1.00 0.29 C ATOM 0 H TRP A 48 -3.873 20.181 15.677 1.00 0.29 H new ATOM 0 HA TRP A 48 -3.017 21.097 12.897 1.00 0.29 H new ATOM 0 HB2 TRP A 48 -1.658 20.947 15.175 1.00 0.42 H new ATOM 0 HB3 TRP A 48 -1.664 19.242 14.773 1.00 0.42 H new ATOM 0 HD1 TRP A 48 0.940 20.556 15.117 1.00 0.37 H new ATOM 0 HE1 TRP A 48 2.543 20.847 13.195 1.00 0.33 H new ATOM 0 HE3 TRP A 48 -2.282 20.326 11.270 1.00 0.27 H new ATOM 0 HZ2 TRP A 48 2.493 20.966 10.359 1.00 0.27 H new ATOM 0 HZ3 TRP A 48 -1.488 20.525 8.969 1.00 0.28 H new ATOM 0 HH2 TRP A 48 0.889 20.848 8.506 1.00 0.29 H new ATOM 724 N THR A 49 -4.481 19.273 12.156 1.00 0.30 N ATOM 725 CA THR A 49 -5.084 18.077 11.484 1.00 0.38 C ATOM 726 C THR A 49 -5.325 18.356 10.015 1.00 0.38 C ATOM 727 O THR A 49 -4.936 19.384 9.517 1.00 0.43 O ATOM 728 CB THR A 49 -6.435 17.683 12.133 1.00 0.49 C ATOM 729 OG1 THR A 49 -6.433 18.083 13.501 1.00 0.54 O ATOM 730 CG2 THR A 49 -6.415 16.155 12.254 1.00 0.67 C ATOM 0 H THR A 49 -4.814 20.177 11.821 1.00 0.30 H new ATOM 0 HA THR A 49 -4.376 17.257 11.600 1.00 0.38 H new ATOM 0 HB THR A 49 -7.256 18.111 11.558 1.00 0.49 H new ATOM 0 HG1 THR A 49 -7.287 17.837 13.915 1.00 0.54 H new ATOM 0 HG21 THR A 49 -7.346 15.814 12.707 1.00 0.67 H new ATOM 0 HG22 THR A 49 -6.310 15.713 11.263 1.00 0.67 H new ATOM 0 HG23 THR A 49 -5.575 15.850 12.878 1.00 0.67 H new ATOM 738 N TYR A 50 -5.973 17.435 9.355 1.00 0.43 N ATOM 739 CA TYR A 50 -6.262 17.590 7.903 1.00 0.48 C ATOM 740 C TYR A 50 -7.718 17.881 7.502 1.00 0.50 C ATOM 741 O TYR A 50 -8.642 17.783 8.286 1.00 0.57 O ATOM 742 CB TYR A 50 -5.709 16.290 7.256 1.00 0.56 C ATOM 743 CG TYR A 50 -6.796 15.326 6.740 1.00 0.57 C ATOM 744 CD1 TYR A 50 -7.644 14.678 7.621 1.00 0.76 C ATOM 745 CD2 TYR A 50 -6.927 15.089 5.389 1.00 0.63 C ATOM 746 CE1 TYR A 50 -8.609 13.806 7.148 1.00 0.87 C ATOM 747 CE2 TYR A 50 -7.887 14.222 4.913 1.00 0.69 C ATOM 748 CZ TYR A 50 -8.734 13.572 5.790 1.00 0.77 C ATOM 749 OH TYR A 50 -9.692 12.698 5.313 1.00 0.92 O ATOM 0 H TYR A 50 -6.319 16.569 9.768 1.00 0.43 H new ATOM 0 HA TYR A 50 -5.782 18.500 7.542 1.00 0.48 H new ATOM 0 HB2 TYR A 50 -5.056 16.560 6.426 1.00 0.56 H new ATOM 0 HB3 TYR A 50 -5.094 15.767 7.988 1.00 0.56 H new ATOM 0 HD1 TYR A 50 -7.552 14.854 8.683 1.00 0.76 H new ATOM 0 HD2 TYR A 50 -6.269 15.589 4.694 1.00 0.63 H new ATOM 0 HE1 TYR A 50 -9.268 13.306 7.842 1.00 0.87 H new ATOM 0 HE2 TYR A 50 -7.977 14.050 3.851 1.00 0.69 H new ATOM 0 HH TYR A 50 -9.638 12.655 4.335 1.00 0.92 H new ATOM 759 N ASP A 51 -7.817 18.235 6.246 1.00 0.51 N ATOM 760 CA ASP A 51 -9.089 18.587 5.553 1.00 0.54 C ATOM 761 C ASP A 51 -9.303 17.610 4.407 1.00 0.57 C ATOM 762 O ASP A 51 -8.382 17.275 3.687 1.00 0.61 O ATOM 763 CB ASP A 51 -8.964 20.021 5.038 1.00 0.50 C ATOM 764 CG ASP A 51 -10.151 20.362 4.130 1.00 0.55 C ATOM 765 OD1 ASP A 51 -11.252 20.415 4.654 1.00 0.67 O ATOM 766 OD2 ASP A 51 -9.888 20.542 2.955 1.00 0.52 O ATOM 0 H ASP A 51 -7.004 18.297 5.634 1.00 0.51 H new ATOM 0 HA ASP A 51 -9.944 18.523 6.226 1.00 0.54 H new ATOM 0 HB2 ASP A 51 -8.928 20.715 5.878 1.00 0.50 H new ATOM 0 HB3 ASP A 51 -8.030 20.138 4.488 1.00 0.50 H new ATOM 829 N THR A 56 -6.461 19.091 1.587 1.00 0.36 N ATOM 830 CA THR A 56 -5.445 20.031 2.167 1.00 0.31 C ATOM 831 C THR A 56 -5.235 19.632 3.631 1.00 0.30 C ATOM 832 O THR A 56 -5.961 18.817 4.165 1.00 0.40 O ATOM 833 CB THR A 56 -6.017 21.455 2.039 1.00 0.36 C ATOM 834 OG1 THR A 56 -6.291 21.610 0.654 1.00 0.40 O ATOM 835 CG2 THR A 56 -4.982 22.550 2.318 1.00 0.39 C ATOM 0 HA THR A 56 -4.484 19.991 1.654 1.00 0.31 H new ATOM 0 HB THR A 56 -6.852 21.554 2.733 1.00 0.36 H new ATOM 0 HG1 THR A 56 -6.439 20.730 0.249 1.00 0.40 H new ATOM 0 HG21 THR A 56 -5.450 23.529 2.211 1.00 0.39 H new ATOM 0 HG22 THR A 56 -4.600 22.440 3.333 1.00 0.39 H new ATOM 0 HG23 THR A 56 -4.159 22.462 1.609 1.00 0.39 H new ATOM 843 N PHE A 57 -4.241 20.216 4.242 1.00 0.22 N ATOM 844 CA PHE A 57 -3.933 19.917 5.673 1.00 0.25 C ATOM 845 C PHE A 57 -4.045 21.289 6.359 1.00 0.22 C ATOM 846 O PHE A 57 -3.878 22.300 5.707 1.00 0.27 O ATOM 847 CB PHE A 57 -2.526 19.318 5.709 1.00 0.28 C ATOM 848 CG PHE A 57 -2.420 18.180 6.741 1.00 0.34 C ATOM 849 CD1 PHE A 57 -2.655 18.399 8.077 1.00 0.33 C ATOM 850 CD2 PHE A 57 -2.095 16.897 6.325 1.00 0.49 C ATOM 851 CE1 PHE A 57 -2.572 17.372 8.991 1.00 0.41 C ATOM 852 CE2 PHE A 57 -2.010 15.862 7.235 1.00 0.59 C ATOM 853 CZ PHE A 57 -2.251 16.101 8.572 1.00 0.53 C ATOM 0 H PHE A 57 -3.620 20.897 3.806 1.00 0.22 H new ATOM 0 HA PHE A 57 -4.587 19.202 6.171 1.00 0.25 H new ATOM 0 HB2 PHE A 57 -2.266 18.939 4.721 1.00 0.28 H new ATOM 0 HB3 PHE A 57 -1.804 20.098 5.951 1.00 0.28 H new ATOM 0 HD1 PHE A 57 -2.909 19.393 8.416 1.00 0.33 H new ATOM 0 HD2 PHE A 57 -1.907 16.706 5.279 1.00 0.49 H new ATOM 0 HE1 PHE A 57 -2.759 17.564 10.037 1.00 0.41 H new ATOM 0 HE2 PHE A 57 -1.755 14.867 6.901 1.00 0.59 H new ATOM 0 HZ PHE A 57 -2.188 15.294 9.287 1.00 0.53 H new ATOM 863 N THR A 58 -4.317 21.338 7.635 1.00 0.25 N ATOM 864 CA THR A 58 -4.438 22.675 8.311 1.00 0.24 C ATOM 865 C THR A 58 -3.905 22.680 9.734 1.00 0.21 C ATOM 866 O THR A 58 -3.931 21.684 10.428 1.00 0.26 O ATOM 867 CB THR A 58 -5.869 23.102 8.449 1.00 0.28 C ATOM 868 OG1 THR A 58 -6.541 22.701 7.260 1.00 0.35 O ATOM 869 CG2 THR A 58 -6.022 24.637 8.479 1.00 0.40 C ATOM 0 H THR A 58 -4.460 20.527 8.237 1.00 0.25 H new ATOM 0 HA THR A 58 -3.859 23.341 7.671 1.00 0.24 H new ATOM 0 HB THR A 58 -6.257 22.667 9.370 1.00 0.28 H new ATOM 0 HG1 THR A 58 -7.484 22.962 7.313 1.00 0.35 H new ATOM 0 HG21 THR A 58 -7.076 24.896 8.580 1.00 0.40 H new ATOM 0 HG22 THR A 58 -5.466 25.042 9.325 1.00 0.40 H new ATOM 0 HG23 THR A 58 -5.632 25.060 7.553 1.00 0.40 H new ATOM 877 N VAL A 59 -3.454 23.839 10.110 1.00 0.25 N ATOM 878 CA VAL A 59 -2.907 24.038 11.471 1.00 0.22 C ATOM 879 C VAL A 59 -3.378 25.395 12.013 1.00 0.17 C ATOM 880 O VAL A 59 -3.202 26.435 11.411 1.00 0.30 O ATOM 881 CB VAL A 59 -1.414 23.917 11.315 1.00 0.25 C ATOM 882 CG1 VAL A 59 -0.900 24.931 10.362 1.00 0.29 C ATOM 883 CG2 VAL A 59 -0.677 23.961 12.665 1.00 0.30 C ATOM 0 H VAL A 59 -3.442 24.670 9.519 1.00 0.25 H new ATOM 0 HA VAL A 59 -3.251 23.307 12.203 1.00 0.22 H new ATOM 0 HB VAL A 59 -1.208 22.933 10.895 1.00 0.25 H new ATOM 0 HG11 VAL A 59 0.180 24.825 10.265 1.00 0.29 H new ATOM 0 HG12 VAL A 59 -1.368 24.785 9.388 1.00 0.29 H new ATOM 0 HG13 VAL A 59 -1.135 25.929 10.731 1.00 0.29 H new ATOM 0 HG21 VAL A 59 0.396 23.870 12.497 1.00 0.30 H new ATOM 0 HG22 VAL A 59 -0.887 24.907 13.164 1.00 0.30 H new ATOM 0 HG23 VAL A 59 -1.017 23.137 13.292 1.00 0.30 H new ATOM 893 N THR A 60 -3.987 25.324 13.157 1.00 0.34 N ATOM 894 CA THR A 60 -4.518 26.545 13.851 1.00 0.40 C ATOM 895 C THR A 60 -4.000 26.580 15.292 1.00 0.43 C ATOM 896 O THR A 60 -3.654 25.552 15.832 1.00 0.53 O ATOM 897 CB THR A 60 -6.064 26.475 13.825 1.00 0.43 C ATOM 898 OG1 THR A 60 -6.423 26.550 12.450 1.00 0.52 O ATOM 899 CG2 THR A 60 -6.765 27.673 14.503 1.00 0.59 C ATOM 0 H THR A 60 -4.148 24.452 13.661 1.00 0.34 H new ATOM 0 HA THR A 60 -4.184 27.453 13.349 1.00 0.40 H new ATOM 0 HB THR A 60 -6.367 25.571 14.353 1.00 0.43 H new ATOM 0 HG1 THR A 60 -7.398 26.509 12.364 1.00 0.52 H new ATOM 0 HG21 THR A 60 -7.846 27.545 14.441 1.00 0.59 H new ATOM 0 HG22 THR A 60 -6.466 27.725 15.550 1.00 0.59 H new ATOM 0 HG23 THR A 60 -6.479 28.595 13.998 1.00 0.59 H new