USER MOD reduce.3.24.130724 H: found=0, std=0, add=328, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 331 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 38 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 42 ASN : amide:sc= -0.345 K(o=-0.34,f=-2.4!) USER MOD Set 2.1: A 36 LYS NZ :NH3+ -117:sc= -0.416 (180deg=-0.894) USER MOD Set 2.2: A 40 ASN : amide:sc= -0.16 X(o=-0.58,f=-0.71) USER MOD Set 3.1: A 13 ASN : amide:sc= -0.529 X(o=-0.43,f=-0.05) USER MOD Set 3.2: A 60 THR OG1 : rot 98:sc= 0.1 USER MOD Single : A 6 THR OG1 : rot 97:sc= 0.758 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot 82:sc= 0.642 USER MOD Single : A 9 LYS NZ :NH3+ -163:sc= -0.0383 (180deg=-0.356) USER MOD Single : A 21 THR OG1 : rot -160:sc= -0.0263 USER MOD Single : A 22 THR OG1 : rot 94:sc= 0.172 USER MOD Single : A 23 THR OG1 : rot 130:sc= 1.37 USER MOD Single : A 30 THR OG1 : rot -130:sc= 0.00252 USER MOD Single : A 33 LYS NZ :NH3+ 169:sc= -0.024 (180deg=-0.205) USER MOD Single : A 37 GLN : amide:sc= -0.506 K(o=-0.51,f=-1.3) USER MOD Single : A 49 THR OG1 : rot 80:sc= -0.0213 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 56 THR OG1 : rot 30:sc= 0.457 USER MOD Single : A 58 THR OG1 : rot 180:sc= -0.0812 USER MOD ----------------------------------------------------------------- ATOM 76 N THR A 6 3.321 11.480 -1.775 1.00 0.46 N ATOM 77 CA THR A 6 2.169 12.264 -1.247 1.00 0.64 C ATOM 78 C THR A 6 2.462 13.765 -1.371 1.00 0.64 C ATOM 79 O THR A 6 3.090 14.354 -0.513 1.00 0.69 O ATOM 80 CB THR A 6 1.939 11.841 0.232 1.00 0.81 C ATOM 81 OG1 THR A 6 1.506 10.490 0.108 1.00 1.00 O ATOM 82 CG2 THR A 6 0.718 12.548 0.863 1.00 1.08 C ATOM 0 HA THR A 6 1.263 12.064 -1.819 1.00 0.64 H new ATOM 0 HB THR A 6 2.830 12.047 0.825 1.00 0.81 H new ATOM 0 HG1 THR A 6 2.269 9.889 0.236 1.00 1.00 H new ATOM 0 HG21 THR A 6 0.600 12.219 1.895 1.00 1.08 H new ATOM 0 HG22 THR A 6 0.871 13.627 0.841 1.00 1.08 H new ATOM 0 HG23 THR A 6 -0.180 12.298 0.298 1.00 1.08 H new ATOM 90 N THR A 7 1.994 14.323 -2.458 1.00 0.67 N ATOM 91 CA THR A 7 2.185 15.778 -2.736 1.00 0.76 C ATOM 92 C THR A 7 0.846 16.373 -2.295 1.00 0.82 C ATOM 93 O THR A 7 -0.123 16.386 -3.029 1.00 1.10 O ATOM 94 CB THR A 7 2.430 15.989 -4.246 1.00 0.79 C ATOM 95 OG1 THR A 7 3.652 15.312 -4.502 1.00 0.73 O ATOM 96 CG2 THR A 7 2.728 17.473 -4.558 1.00 0.95 C ATOM 0 H THR A 7 1.477 13.820 -3.179 1.00 0.67 H new ATOM 0 HA THR A 7 3.037 16.231 -2.228 1.00 0.76 H new ATOM 0 HB THR A 7 1.567 15.654 -4.821 1.00 0.79 H new ATOM 0 HG1 THR A 7 3.881 15.397 -5.451 1.00 0.73 H new ATOM 0 HG21 THR A 7 2.897 17.593 -5.628 1.00 0.95 H new ATOM 0 HG22 THR A 7 1.880 18.086 -4.253 1.00 0.95 H new ATOM 0 HG23 THR A 7 3.618 17.788 -4.013 1.00 0.95 H new ATOM 104 N TYR A 8 0.860 16.847 -1.078 1.00 0.63 N ATOM 105 CA TYR A 8 -0.357 17.455 -0.458 1.00 0.65 C ATOM 106 C TYR A 8 -0.155 18.935 -0.189 1.00 0.57 C ATOM 107 O TYR A 8 0.943 19.441 -0.310 1.00 0.60 O ATOM 108 CB TYR A 8 -0.603 16.681 0.815 1.00 0.64 C ATOM 109 CG TYR A 8 -2.062 16.671 1.256 1.00 0.63 C ATOM 110 CD1 TYR A 8 -2.945 15.872 0.568 1.00 1.00 C ATOM 111 CD2 TYR A 8 -2.517 17.420 2.316 1.00 0.69 C ATOM 112 CE1 TYR A 8 -4.274 15.813 0.927 1.00 1.05 C ATOM 113 CE2 TYR A 8 -3.850 17.359 2.676 1.00 0.72 C ATOM 114 CZ TYR A 8 -4.738 16.557 1.985 1.00 0.75 C ATOM 115 OH TYR A 8 -6.062 16.527 2.359 1.00 0.86 O ATOM 0 H TYR A 8 1.681 16.839 -0.473 1.00 0.63 H new ATOM 0 HA TYR A 8 -1.218 17.394 -1.123 1.00 0.65 H new ATOM 0 HB2 TYR A 8 -0.268 15.653 0.675 1.00 0.64 H new ATOM 0 HB3 TYR A 8 0.005 17.108 1.612 1.00 0.64 H new ATOM 0 HD1 TYR A 8 -2.592 15.283 -0.265 1.00 1.00 H new ATOM 0 HD2 TYR A 8 -1.836 18.053 2.865 1.00 0.69 H new ATOM 0 HE1 TYR A 8 -4.953 15.180 0.375 1.00 1.05 H new ATOM 0 HE2 TYR A 8 -4.203 17.947 3.510 1.00 0.72 H new ATOM 0 HH TYR A 8 -6.225 15.743 2.924 1.00 0.86 H new ATOM 125 N LYS A 9 -1.229 19.578 0.185 1.00 0.51 N ATOM 126 CA LYS A 9 -1.159 21.051 0.475 1.00 0.45 C ATOM 127 C LYS A 9 -1.584 21.361 1.915 1.00 0.36 C ATOM 128 O LYS A 9 -2.304 20.591 2.511 1.00 0.45 O ATOM 129 CB LYS A 9 -2.078 21.798 -0.513 1.00 0.51 C ATOM 130 CG LYS A 9 -1.599 21.556 -1.962 1.00 0.64 C ATOM 131 CD LYS A 9 -2.477 22.373 -2.941 1.00 0.74 C ATOM 132 CE LYS A 9 -1.980 22.178 -4.389 1.00 0.96 C ATOM 133 NZ LYS A 9 -0.583 22.690 -4.545 1.00 1.33 N ATOM 0 H LYS A 9 -2.150 19.155 0.303 1.00 0.51 H new ATOM 0 HA LYS A 9 -0.127 21.380 0.356 1.00 0.45 H new ATOM 0 HB2 LYS A 9 -3.106 21.454 -0.398 1.00 0.51 H new ATOM 0 HB3 LYS A 9 -2.073 22.865 -0.292 1.00 0.51 H new ATOM 0 HG2 LYS A 9 -0.554 21.848 -2.064 1.00 0.64 H new ATOM 0 HG3 LYS A 9 -1.658 20.495 -2.203 1.00 0.64 H new ATOM 0 HD2 LYS A 9 -3.517 22.057 -2.860 1.00 0.74 H new ATOM 0 HD3 LYS A 9 -2.444 23.430 -2.676 1.00 0.74 H new ATOM 0 HE2 LYS A 9 -2.016 21.121 -4.651 1.00 0.96 H new ATOM 0 HE3 LYS A 9 -2.643 22.700 -5.079 1.00 0.96 H new ATOM 0 HZ1 LYS A 9 -0.371 22.819 -5.555 1.00 1.33 H new ATOM 0 HZ2 LYS A 9 -0.490 23.602 -4.053 1.00 1.33 H new ATOM 0 HZ3 LYS A 9 0.085 22.006 -4.135 1.00 1.33 H new ATOM 147 N LEU A 10 -1.107 22.476 2.415 1.00 0.31 N ATOM 148 CA LEU A 10 -1.418 22.946 3.809 1.00 0.29 C ATOM 149 C LEU A 10 -1.705 24.458 3.900 1.00 0.31 C ATOM 150 O LEU A 10 -1.062 25.239 3.231 1.00 0.45 O ATOM 151 CB LEU A 10 -0.205 22.616 4.707 1.00 0.31 C ATOM 152 CG LEU A 10 -0.161 23.414 6.054 1.00 0.27 C ATOM 153 CD1 LEU A 10 -1.274 22.953 6.994 1.00 0.27 C ATOM 154 CD2 LEU A 10 1.218 23.238 6.715 1.00 0.35 C ATOM 0 H LEU A 10 -0.492 23.104 1.897 1.00 0.31 H new ATOM 0 HA LEU A 10 -2.325 22.434 4.132 1.00 0.29 H new ATOM 0 HB2 LEU A 10 -0.214 21.549 4.931 1.00 0.31 H new ATOM 0 HB3 LEU A 10 0.710 22.817 4.150 1.00 0.31 H new ATOM 0 HG LEU A 10 -0.320 24.471 5.843 1.00 0.27 H new ATOM 0 HD11 LEU A 10 -1.224 23.521 7.923 1.00 0.27 H new ATOM 0 HD12 LEU A 10 -2.242 23.117 6.520 1.00 0.27 H new ATOM 0 HD13 LEU A 10 -1.151 21.892 7.210 1.00 0.27 H new ATOM 0 HD21 LEU A 10 1.246 23.794 7.652 1.00 0.35 H new ATOM 0 HD22 LEU A 10 1.393 22.181 6.915 1.00 0.35 H new ATOM 0 HD23 LEU A 10 1.993 23.614 6.047 1.00 0.35 H new ATOM 166 N VAL A 11 -2.652 24.814 4.733 1.00 0.25 N ATOM 167 CA VAL A 11 -3.013 26.253 4.933 1.00 0.27 C ATOM 168 C VAL A 11 -2.703 26.497 6.415 1.00 0.25 C ATOM 169 O VAL A 11 -2.903 25.637 7.252 1.00 0.32 O ATOM 170 CB VAL A 11 -4.510 26.528 4.734 1.00 0.32 C ATOM 171 CG1 VAL A 11 -4.772 28.052 4.701 1.00 0.43 C ATOM 172 CG2 VAL A 11 -5.001 25.910 3.426 1.00 0.53 C ATOM 0 H VAL A 11 -3.199 24.158 5.291 1.00 0.25 H new ATOM 0 HA VAL A 11 -2.476 26.882 4.223 1.00 0.27 H new ATOM 0 HB VAL A 11 -5.050 26.080 5.568 1.00 0.32 H new ATOM 0 HG11 VAL A 11 -5.837 28.235 4.559 1.00 0.43 H new ATOM 0 HG12 VAL A 11 -4.449 28.497 5.642 1.00 0.43 H new ATOM 0 HG13 VAL A 11 -4.214 28.499 3.878 1.00 0.43 H new ATOM 0 HG21 VAL A 11 -6.064 26.116 3.303 1.00 0.53 H new ATOM 0 HG22 VAL A 11 -4.449 26.340 2.590 1.00 0.53 H new ATOM 0 HG23 VAL A 11 -4.840 24.832 3.450 1.00 0.53 H new ATOM 182 N ILE A 12 -2.234 27.675 6.697 1.00 0.29 N ATOM 183 CA ILE A 12 -1.890 28.045 8.101 1.00 0.34 C ATOM 184 C ILE A 12 -2.940 29.110 8.458 1.00 0.37 C ATOM 185 O ILE A 12 -3.078 30.073 7.731 1.00 0.53 O ATOM 186 CB ILE A 12 -0.477 28.693 8.172 1.00 0.46 C ATOM 187 CG1 ILE A 12 0.600 27.907 7.357 1.00 0.51 C ATOM 188 CG2 ILE A 12 -0.036 28.847 9.650 1.00 0.59 C ATOM 189 CD1 ILE A 12 0.841 26.490 7.891 1.00 0.48 C ATOM 0 H ILE A 12 -2.071 28.410 6.009 1.00 0.29 H new ATOM 0 HA ILE A 12 -1.885 27.181 8.766 1.00 0.34 H new ATOM 0 HB ILE A 12 -0.556 29.676 7.709 1.00 0.46 H new ATOM 0 HG12 ILE A 12 0.287 27.848 6.315 1.00 0.51 H new ATOM 0 HG13 ILE A 12 1.538 28.461 7.377 1.00 0.51 H new ATOM 0 HG21 ILE A 12 0.954 29.301 9.689 1.00 0.59 H new ATOM 0 HG22 ILE A 12 -0.748 29.482 10.178 1.00 0.59 H new ATOM 0 HG23 ILE A 12 -0.004 27.866 10.124 1.00 0.59 H new ATOM 0 HD11 ILE A 12 1.599 25.996 7.283 1.00 0.48 H new ATOM 0 HD12 ILE A 12 1.183 26.544 8.924 1.00 0.48 H new ATOM 0 HD13 ILE A 12 -0.088 25.921 7.846 1.00 0.48 H new ATOM 201 N ASN A 13 -3.652 28.918 9.533 1.00 0.35 N ATOM 202 CA ASN A 13 -4.693 29.892 9.974 1.00 0.47 C ATOM 203 C ASN A 13 -4.434 30.236 11.453 1.00 0.44 C ATOM 204 O ASN A 13 -5.218 29.935 12.331 1.00 0.54 O ATOM 205 CB ASN A 13 -6.067 29.222 9.750 1.00 0.58 C ATOM 206 CG ASN A 13 -7.205 30.120 10.251 1.00 0.73 C ATOM 207 OD1 ASN A 13 -7.399 31.237 9.814 1.00 0.90 O ATOM 208 ND2 ASN A 13 -7.980 29.651 11.187 1.00 0.83 N ATOM 0 H ASN A 13 -3.554 28.105 10.141 1.00 0.35 H new ATOM 0 HA ASN A 13 -4.667 30.826 9.412 1.00 0.47 H new ATOM 0 HB2 ASN A 13 -6.205 29.012 8.689 1.00 0.58 H new ATOM 0 HB3 ASN A 13 -6.098 28.265 10.271 1.00 0.58 H new ATOM 0 HD21 ASN A 13 -8.745 30.221 11.549 1.00 0.83 H new ATOM 0 HD22 ASN A 13 -7.822 28.714 11.558 1.00 0.83 H new ATOM 299 N GLY A 19 -0.926 32.037 5.798 1.00 0.41 N ATOM 300 CA GLY A 19 -0.293 31.772 4.464 1.00 0.48 C ATOM 301 C GLY A 19 -0.569 30.331 4.018 1.00 0.47 C ATOM 302 O GLY A 19 -1.241 29.590 4.710 1.00 0.50 O ATOM 0 HA2 GLY A 19 -0.684 32.470 3.724 1.00 0.48 H new ATOM 0 HA3 GLY A 19 0.782 31.941 4.524 1.00 0.48 H new ATOM 306 N GLU A 20 -0.041 29.982 2.870 1.00 0.54 N ATOM 307 CA GLU A 20 -0.228 28.601 2.318 1.00 0.57 C ATOM 308 C GLU A 20 1.139 27.990 1.965 1.00 0.54 C ATOM 309 O GLU A 20 2.024 28.672 1.483 1.00 0.63 O ATOM 310 CB GLU A 20 -1.115 28.675 1.060 1.00 0.62 C ATOM 311 CG GLU A 20 -2.509 29.212 1.453 1.00 0.73 C ATOM 312 CD GLU A 20 -3.440 29.236 0.228 1.00 0.89 C ATOM 313 OE1 GLU A 20 -3.755 28.150 -0.236 1.00 1.11 O ATOM 314 OE2 GLU A 20 -3.784 30.337 -0.171 1.00 0.97 O ATOM 0 H GLU A 20 0.518 30.602 2.284 1.00 0.54 H new ATOM 0 HA GLU A 20 -0.710 27.970 3.065 1.00 0.57 H new ATOM 0 HB2 GLU A 20 -0.658 29.327 0.316 1.00 0.62 H new ATOM 0 HB3 GLU A 20 -1.207 27.688 0.606 1.00 0.62 H new ATOM 0 HG2 GLU A 20 -2.940 28.585 2.233 1.00 0.73 H new ATOM 0 HG3 GLU A 20 -2.416 30.216 1.866 1.00 0.73 H new ATOM 321 N THR A 21 1.251 26.715 2.225 1.00 0.49 N ATOM 322 CA THR A 21 2.504 25.930 1.954 1.00 0.49 C ATOM 323 C THR A 21 2.107 24.525 1.482 1.00 0.45 C ATOM 324 O THR A 21 0.945 24.180 1.521 1.00 0.49 O ATOM 325 CB THR A 21 3.350 25.827 3.252 1.00 0.56 C ATOM 326 OG1 THR A 21 2.462 25.265 4.210 1.00 0.61 O ATOM 327 CG2 THR A 21 3.713 27.212 3.829 1.00 0.69 C ATOM 0 H THR A 21 0.498 26.159 2.630 1.00 0.49 H new ATOM 0 HA THR A 21 3.097 26.428 1.187 1.00 0.49 H new ATOM 0 HB THR A 21 4.264 25.271 3.045 1.00 0.56 H new ATOM 0 HG1 THR A 21 2.793 25.453 5.113 1.00 0.61 H new ATOM 0 HG21 THR A 21 4.304 27.085 4.736 1.00 0.69 H new ATOM 0 HG22 THR A 21 4.291 27.772 3.094 1.00 0.69 H new ATOM 0 HG23 THR A 21 2.800 27.758 4.065 1.00 0.69 H new ATOM 335 N THR A 22 3.065 23.750 1.044 1.00 0.48 N ATOM 336 CA THR A 22 2.752 22.355 0.576 1.00 0.49 C ATOM 337 C THR A 22 3.845 21.374 1.045 1.00 0.49 C ATOM 338 O THR A 22 4.874 21.785 1.545 1.00 0.55 O ATOM 339 CB THR A 22 2.675 22.306 -0.975 1.00 0.60 C ATOM 340 OG1 THR A 22 3.983 22.633 -1.422 1.00 0.67 O ATOM 341 CG2 THR A 22 1.787 23.424 -1.553 1.00 0.71 C ATOM 0 H THR A 22 4.048 24.016 0.988 1.00 0.48 H new ATOM 0 HA THR A 22 1.790 22.067 1.001 1.00 0.49 H new ATOM 0 HB THR A 22 2.287 21.334 -1.279 1.00 0.60 H new ATOM 0 HG1 THR A 22 4.495 21.810 -1.566 1.00 0.67 H new ATOM 0 HG21 THR A 22 1.766 23.346 -2.640 1.00 0.71 H new ATOM 0 HG22 THR A 22 0.774 23.323 -1.162 1.00 0.71 H new ATOM 0 HG23 THR A 22 2.192 24.395 -1.266 1.00 0.71 H new ATOM 349 N THR A 23 3.580 20.105 0.865 1.00 0.49 N ATOM 350 CA THR A 23 4.547 19.033 1.264 1.00 0.52 C ATOM 351 C THR A 23 4.638 17.935 0.214 1.00 0.54 C ATOM 352 O THR A 23 3.670 17.603 -0.440 1.00 0.66 O ATOM 353 CB THR A 23 4.110 18.409 2.617 1.00 0.63 C ATOM 354 OG1 THR A 23 4.562 19.310 3.617 1.00 0.74 O ATOM 355 CG2 THR A 23 4.812 17.072 2.959 1.00 0.74 C ATOM 0 H THR A 23 2.716 19.758 0.449 1.00 0.49 H new ATOM 0 HA THR A 23 5.530 19.495 1.360 1.00 0.52 H new ATOM 0 HB THR A 23 3.036 18.233 2.562 1.00 0.63 H new ATOM 0 HG1 THR A 23 3.824 19.520 4.226 1.00 0.74 H new ATOM 0 HG21 THR A 23 4.449 16.706 3.919 1.00 0.74 H new ATOM 0 HG22 THR A 23 4.593 16.337 2.184 1.00 0.74 H new ATOM 0 HG23 THR A 23 5.889 17.230 3.015 1.00 0.74 H new ATOM 363 N GLU A 24 5.832 17.416 0.126 1.00 0.50 N ATOM 364 CA GLU A 24 6.187 16.319 -0.818 1.00 0.53 C ATOM 365 C GLU A 24 6.728 15.227 0.119 1.00 0.46 C ATOM 366 O GLU A 24 7.916 15.125 0.366 1.00 0.56 O ATOM 367 CB GLU A 24 7.270 16.819 -1.807 1.00 0.62 C ATOM 368 CG GLU A 24 6.765 18.038 -2.650 1.00 0.76 C ATOM 369 CD GLU A 24 6.621 19.327 -1.806 1.00 0.73 C ATOM 370 OE1 GLU A 24 7.593 19.646 -1.140 1.00 0.90 O ATOM 371 OE2 GLU A 24 5.563 19.937 -1.866 1.00 0.80 O ATOM 0 H GLU A 24 6.615 17.726 0.701 1.00 0.50 H new ATOM 0 HA GLU A 24 5.360 15.964 -1.433 1.00 0.53 H new ATOM 0 HB2 GLU A 24 8.164 17.105 -1.253 1.00 0.62 H new ATOM 0 HB3 GLU A 24 7.555 16.007 -2.476 1.00 0.62 H new ATOM 0 HG2 GLU A 24 7.460 18.221 -3.470 1.00 0.76 H new ATOM 0 HG3 GLU A 24 5.802 17.792 -3.097 1.00 0.76 H new ATOM 378 N ALA A 25 5.810 14.440 0.614 1.00 0.44 N ATOM 379 CA ALA A 25 6.129 13.323 1.557 1.00 0.42 C ATOM 380 C ALA A 25 5.985 11.962 0.881 1.00 0.39 C ATOM 381 O ALA A 25 5.764 11.876 -0.308 1.00 0.46 O ATOM 382 CB ALA A 25 5.171 13.446 2.745 1.00 0.56 C ATOM 0 H ALA A 25 4.817 14.528 0.397 1.00 0.44 H new ATOM 0 HA ALA A 25 7.165 13.395 1.887 1.00 0.42 H new ATOM 0 HB1 ALA A 25 5.372 12.647 3.458 1.00 0.56 H new ATOM 0 HB2 ALA A 25 5.316 14.411 3.231 1.00 0.56 H new ATOM 0 HB3 ALA A 25 4.142 13.368 2.393 1.00 0.56 H new ATOM 388 N VAL A 26 6.115 10.938 1.685 1.00 0.47 N ATOM 389 CA VAL A 26 6.004 9.535 1.185 1.00 0.54 C ATOM 390 C VAL A 26 4.567 9.067 1.414 1.00 0.69 C ATOM 391 O VAL A 26 3.853 8.819 0.464 1.00 0.85 O ATOM 392 CB VAL A 26 7.016 8.654 1.968 1.00 0.62 C ATOM 393 CG1 VAL A 26 6.880 7.166 1.566 1.00 0.79 C ATOM 394 CG2 VAL A 26 8.459 9.124 1.666 1.00 0.66 C ATOM 0 H VAL A 26 6.297 11.017 2.686 1.00 0.47 H new ATOM 0 HA VAL A 26 6.234 9.464 0.122 1.00 0.54 H new ATOM 0 HB VAL A 26 6.802 8.755 3.032 1.00 0.62 H new ATOM 0 HG11 VAL A 26 7.599 6.570 2.128 1.00 0.79 H new ATOM 0 HG12 VAL A 26 5.870 6.820 1.787 1.00 0.79 H new ATOM 0 HG13 VAL A 26 7.075 7.058 0.499 1.00 0.79 H new ATOM 0 HG21 VAL A 26 9.166 8.504 2.217 1.00 0.66 H new ATOM 0 HG22 VAL A 26 8.654 9.035 0.597 1.00 0.66 H new ATOM 0 HG23 VAL A 26 8.574 10.164 1.971 1.00 0.66 H new ATOM 404 N ASP A 27 4.190 8.966 2.662 1.00 0.72 N ATOM 405 CA ASP A 27 2.807 8.520 3.028 1.00 0.89 C ATOM 406 C ASP A 27 2.106 9.522 3.964 1.00 0.87 C ATOM 407 O ASP A 27 2.680 10.506 4.381 1.00 0.78 O ATOM 408 CB ASP A 27 2.928 7.128 3.690 1.00 1.05 C ATOM 409 CG ASP A 27 3.966 7.170 4.825 1.00 1.02 C ATOM 410 OD1 ASP A 27 3.710 7.891 5.774 1.00 1.03 O ATOM 411 OD2 ASP A 27 4.964 6.484 4.679 1.00 1.09 O ATOM 0 H ASP A 27 4.791 9.177 3.459 1.00 0.72 H new ATOM 0 HA ASP A 27 2.189 8.466 2.132 1.00 0.89 H new ATOM 0 HB2 ASP A 27 1.960 6.819 4.084 1.00 1.05 H new ATOM 0 HB3 ASP A 27 3.221 6.387 2.946 1.00 1.05 H new ATOM 416 N ALA A 28 0.865 9.224 4.265 1.00 1.06 N ATOM 417 CA ALA A 28 0.025 10.083 5.162 1.00 1.08 C ATOM 418 C ALA A 28 0.785 10.557 6.413 1.00 1.02 C ATOM 419 O ALA A 28 0.849 11.735 6.709 1.00 1.04 O ATOM 420 CB ALA A 28 -1.219 9.279 5.571 1.00 1.20 C ATOM 0 H ALA A 28 0.384 8.395 3.915 1.00 1.06 H new ATOM 0 HA ALA A 28 -0.254 10.982 4.613 1.00 1.08 H new ATOM 0 HB1 ALA A 28 -1.845 9.886 6.225 1.00 1.20 H new ATOM 0 HB2 ALA A 28 -1.784 9.004 4.680 1.00 1.20 H new ATOM 0 HB3 ALA A 28 -0.911 8.376 6.098 1.00 1.20 H new ATOM 426 N ALA A 29 1.351 9.611 7.118 1.00 1.01 N ATOM 427 CA ALA A 29 2.114 9.961 8.361 1.00 0.96 C ATOM 428 C ALA A 29 3.264 10.920 8.028 1.00 0.80 C ATOM 429 O ALA A 29 3.385 11.966 8.632 1.00 0.75 O ATOM 430 CB ALA A 29 2.662 8.670 8.992 1.00 1.06 C ATOM 0 H ALA A 29 1.320 8.617 6.891 1.00 1.01 H new ATOM 0 HA ALA A 29 1.450 10.459 9.068 1.00 0.96 H new ATOM 0 HB1 ALA A 29 3.218 8.915 9.897 1.00 1.06 H new ATOM 0 HB2 ALA A 29 1.834 8.008 9.244 1.00 1.06 H new ATOM 0 HB3 ALA A 29 3.323 8.171 8.283 1.00 1.06 H new ATOM 436 N THR A 30 4.080 10.533 7.079 1.00 0.75 N ATOM 437 CA THR A 30 5.243 11.377 6.648 1.00 0.60 C ATOM 438 C THR A 30 4.770 12.821 6.449 1.00 0.55 C ATOM 439 O THR A 30 5.377 13.749 6.945 1.00 0.53 O ATOM 440 CB THR A 30 5.823 10.843 5.316 1.00 0.58 C ATOM 441 OG1 THR A 30 6.113 9.468 5.517 1.00 0.84 O ATOM 442 CG2 THR A 30 7.207 11.470 5.034 1.00 0.58 C ATOM 0 H THR A 30 3.989 9.651 6.574 1.00 0.75 H new ATOM 0 HA THR A 30 6.017 11.339 7.415 1.00 0.60 H new ATOM 0 HB THR A 30 5.115 11.056 4.515 1.00 0.58 H new ATOM 0 HG1 THR A 30 7.027 9.280 5.219 1.00 0.84 H new ATOM 0 HG21 THR A 30 7.598 11.082 4.093 1.00 0.58 H new ATOM 0 HG22 THR A 30 7.109 12.553 4.966 1.00 0.58 H new ATOM 0 HG23 THR A 30 7.892 11.218 5.843 1.00 0.58 H new ATOM 450 N ALA A 31 3.693 12.959 5.714 1.00 0.60 N ATOM 451 CA ALA A 31 3.115 14.309 5.442 1.00 0.63 C ATOM 452 C ALA A 31 2.958 15.065 6.747 1.00 0.60 C ATOM 453 O ALA A 31 3.521 16.133 6.891 1.00 0.57 O ATOM 454 CB ALA A 31 1.731 14.187 4.784 1.00 0.73 C ATOM 0 H ALA A 31 3.186 12.184 5.287 1.00 0.60 H new ATOM 0 HA ALA A 31 3.790 14.839 4.770 1.00 0.63 H new ATOM 0 HB1 ALA A 31 1.329 15.182 4.595 1.00 0.73 H new ATOM 0 HB2 ALA A 31 1.823 13.648 3.841 1.00 0.73 H new ATOM 0 HB3 ALA A 31 1.059 13.644 5.449 1.00 0.73 H new ATOM 460 N GLU A 32 2.204 14.483 7.654 1.00 0.66 N ATOM 461 CA GLU A 32 2.006 15.167 8.964 1.00 0.67 C ATOM 462 C GLU A 32 3.361 15.521 9.564 1.00 0.56 C ATOM 463 O GLU A 32 3.534 16.637 9.978 1.00 0.59 O ATOM 464 CB GLU A 32 1.267 14.280 9.992 1.00 0.77 C ATOM 465 CG GLU A 32 1.150 15.083 11.341 1.00 0.76 C ATOM 466 CD GLU A 32 0.260 16.334 11.180 1.00 0.94 C ATOM 467 OE1 GLU A 32 -0.939 16.128 11.086 1.00 1.23 O ATOM 468 OE2 GLU A 32 0.827 17.417 11.156 1.00 1.11 O ATOM 0 H GLU A 32 1.730 13.586 7.544 1.00 0.66 H new ATOM 0 HA GLU A 32 1.403 16.053 8.764 1.00 0.67 H new ATOM 0 HB2 GLU A 32 0.277 14.013 9.622 1.00 0.77 H new ATOM 0 HB3 GLU A 32 1.810 13.348 10.150 1.00 0.77 H new ATOM 0 HG2 GLU A 32 0.735 14.437 12.115 1.00 0.76 H new ATOM 0 HG3 GLU A 32 2.144 15.383 11.675 1.00 0.76 H new ATOM 475 N LYS A 33 4.282 14.595 9.602 1.00 0.52 N ATOM 476 CA LYS A 33 5.626 14.895 10.186 1.00 0.47 C ATOM 477 C LYS A 33 6.290 16.131 9.567 1.00 0.44 C ATOM 478 O LYS A 33 6.682 17.022 10.293 1.00 0.46 O ATOM 479 CB LYS A 33 6.523 13.645 9.999 1.00 0.54 C ATOM 480 CG LYS A 33 7.911 13.857 10.661 1.00 0.58 C ATOM 481 CD LYS A 33 8.772 12.567 10.557 1.00 0.76 C ATOM 482 CE LYS A 33 9.027 12.163 9.086 1.00 0.82 C ATOM 483 NZ LYS A 33 9.696 13.268 8.342 1.00 0.73 N ATOM 0 H LYS A 33 4.164 13.643 9.254 1.00 0.52 H new ATOM 0 HA LYS A 33 5.495 15.127 11.243 1.00 0.47 H new ATOM 0 HB2 LYS A 33 6.036 12.774 10.437 1.00 0.54 H new ATOM 0 HB3 LYS A 33 6.650 13.439 8.936 1.00 0.54 H new ATOM 0 HG2 LYS A 33 8.428 14.685 10.176 1.00 0.58 H new ATOM 0 HG3 LYS A 33 7.782 14.131 11.708 1.00 0.58 H new ATOM 0 HD2 LYS A 33 9.726 12.725 11.061 1.00 0.76 H new ATOM 0 HD3 LYS A 33 8.269 11.751 11.076 1.00 0.76 H new ATOM 0 HE2 LYS A 33 9.648 11.268 9.052 1.00 0.82 H new ATOM 0 HE3 LYS A 33 8.082 11.914 8.604 1.00 0.82 H new ATOM 0 HZ1 LYS A 33 10.025 12.917 7.420 1.00 0.73 H new ATOM 0 HZ2 LYS A 33 9.022 14.046 8.196 1.00 0.73 H new ATOM 0 HZ3 LYS A 33 10.509 13.613 8.891 1.00 0.73 H new ATOM 497 N VAL A 34 6.396 16.175 8.262 1.00 0.48 N ATOM 498 CA VAL A 34 7.043 17.369 7.621 1.00 0.51 C ATOM 499 C VAL A 34 6.258 18.632 7.967 1.00 0.50 C ATOM 500 O VAL A 34 6.821 19.589 8.465 1.00 0.54 O ATOM 501 CB VAL A 34 7.088 17.154 6.078 1.00 0.58 C ATOM 502 CG1 VAL A 34 7.756 18.370 5.385 1.00 0.72 C ATOM 503 CG2 VAL A 34 7.915 15.887 5.762 1.00 0.62 C ATOM 0 H VAL A 34 6.070 15.452 7.620 1.00 0.48 H new ATOM 0 HA VAL A 34 8.060 17.486 7.995 1.00 0.51 H new ATOM 0 HB VAL A 34 6.068 17.043 5.709 1.00 0.58 H new ATOM 0 HG11 VAL A 34 7.781 18.206 4.308 1.00 0.72 H new ATOM 0 HG12 VAL A 34 7.184 19.272 5.602 1.00 0.72 H new ATOM 0 HG13 VAL A 34 8.774 18.487 5.758 1.00 0.72 H new ATOM 0 HG21 VAL A 34 7.948 15.734 4.683 1.00 0.62 H new ATOM 0 HG22 VAL A 34 8.929 16.010 6.143 1.00 0.62 H new ATOM 0 HG23 VAL A 34 7.452 15.022 6.237 1.00 0.62 H new ATOM 513 N PHE A 35 4.979 18.595 7.699 1.00 0.52 N ATOM 514 CA PHE A 35 4.121 19.773 8.002 1.00 0.51 C ATOM 515 C PHE A 35 4.319 20.184 9.471 1.00 0.49 C ATOM 516 O PHE A 35 4.544 21.341 9.747 1.00 0.49 O ATOM 517 CB PHE A 35 2.648 19.382 7.697 1.00 0.55 C ATOM 518 CG PHE A 35 2.244 19.639 6.214 1.00 0.54 C ATOM 519 CD1 PHE A 35 2.764 20.694 5.468 1.00 0.56 C ATOM 520 CD2 PHE A 35 1.316 18.810 5.606 1.00 0.58 C ATOM 521 CE1 PHE A 35 2.368 20.907 4.165 1.00 0.60 C ATOM 522 CE2 PHE A 35 0.920 19.025 4.297 1.00 0.62 C ATOM 523 CZ PHE A 35 1.445 20.076 3.574 1.00 0.62 C ATOM 0 H PHE A 35 4.494 17.800 7.284 1.00 0.52 H new ATOM 0 HA PHE A 35 4.390 20.632 7.387 1.00 0.51 H new ATOM 0 HB2 PHE A 35 2.502 18.327 7.930 1.00 0.55 H new ATOM 0 HB3 PHE A 35 1.985 19.947 8.352 1.00 0.55 H new ATOM 0 HD1 PHE A 35 3.489 21.356 5.918 1.00 0.56 H new ATOM 0 HD2 PHE A 35 0.895 17.984 6.161 1.00 0.58 H new ATOM 0 HE1 PHE A 35 2.785 21.731 3.605 1.00 0.60 H new ATOM 0 HE2 PHE A 35 0.196 18.367 3.840 1.00 0.62 H new ATOM 0 HZ PHE A 35 1.134 20.245 2.554 1.00 0.62 H new ATOM 533 N LYS A 36 4.236 19.238 10.375 1.00 0.49 N ATOM 534 CA LYS A 36 4.414 19.513 11.826 1.00 0.42 C ATOM 535 C LYS A 36 5.756 20.202 12.080 1.00 0.42 C ATOM 536 O LYS A 36 5.770 21.250 12.686 1.00 0.41 O ATOM 537 CB LYS A 36 4.334 18.165 12.595 1.00 0.49 C ATOM 538 CG LYS A 36 4.548 18.366 14.120 1.00 0.47 C ATOM 539 CD LYS A 36 3.394 19.206 14.715 1.00 0.48 C ATOM 540 CE LYS A 36 3.670 19.529 16.188 1.00 0.47 C ATOM 541 NZ LYS A 36 4.872 20.406 16.290 1.00 0.46 N ATOM 0 H LYS A 36 4.047 18.260 10.155 1.00 0.49 H new ATOM 0 HA LYS A 36 3.628 20.183 12.176 1.00 0.42 H new ATOM 0 HB2 LYS A 36 3.362 17.703 12.421 1.00 0.49 H new ATOM 0 HB3 LYS A 36 5.087 17.479 12.208 1.00 0.49 H new ATOM 0 HG2 LYS A 36 4.597 17.398 14.618 1.00 0.47 H new ATOM 0 HG3 LYS A 36 5.500 18.865 14.298 1.00 0.47 H new ATOM 0 HD2 LYS A 36 3.280 20.130 14.149 1.00 0.48 H new ATOM 0 HD3 LYS A 36 2.455 18.660 14.626 1.00 0.48 H new ATOM 0 HE2 LYS A 36 2.806 20.026 16.630 1.00 0.47 H new ATOM 0 HE3 LYS A 36 3.830 18.608 16.749 1.00 0.47 H new ATOM 0 HZ1 LYS A 36 5.620 19.910 16.816 1.00 0.46 H new ATOM 0 HZ2 LYS A 36 5.215 20.637 15.336 1.00 0.46 H new ATOM 0 HZ3 LYS A 36 4.621 21.283 16.790 1.00 0.46 H new ATOM 555 N GLN A 37 6.839 19.611 11.627 1.00 0.45 N ATOM 556 CA GLN A 37 8.189 20.231 11.837 1.00 0.47 C ATOM 557 C GLN A 37 8.123 21.717 11.478 1.00 0.39 C ATOM 558 O GLN A 37 8.494 22.563 12.268 1.00 0.37 O ATOM 559 CB GLN A 37 9.224 19.496 10.950 1.00 0.62 C ATOM 560 CG GLN A 37 10.650 20.107 11.095 1.00 0.75 C ATOM 561 CD GLN A 37 11.146 20.052 12.553 1.00 0.84 C ATOM 562 OE1 GLN A 37 10.690 20.780 13.411 1.00 0.96 O ATOM 563 NE2 GLN A 37 12.081 19.200 12.872 1.00 1.04 N ATOM 0 H GLN A 37 6.846 18.726 11.121 1.00 0.45 H new ATOM 0 HA GLN A 37 8.491 20.139 12.880 1.00 0.47 H new ATOM 0 HB2 GLN A 37 9.252 18.441 11.222 1.00 0.62 H new ATOM 0 HB3 GLN A 37 8.911 19.548 9.907 1.00 0.62 H new ATOM 0 HG2 GLN A 37 11.345 19.566 10.453 1.00 0.75 H new ATOM 0 HG3 GLN A 37 10.639 21.142 10.753 1.00 0.75 H new ATOM 0 HE21 GLN A 37 12.473 18.583 12.161 1.00 1.04 H new ATOM 0 HE22 GLN A 37 12.420 19.151 13.833 1.00 1.04 H new ATOM 572 N TYR A 38 7.640 21.976 10.289 1.00 0.42 N ATOM 573 CA TYR A 38 7.522 23.390 9.824 1.00 0.38 C ATOM 574 C TYR A 38 6.639 24.183 10.803 1.00 0.34 C ATOM 575 O TYR A 38 7.066 25.181 11.337 1.00 0.39 O ATOM 576 CB TYR A 38 6.907 23.415 8.401 1.00 0.58 C ATOM 577 CG TYR A 38 6.764 24.887 7.974 1.00 0.68 C ATOM 578 CD1 TYR A 38 7.794 25.547 7.332 1.00 1.02 C ATOM 579 CD2 TYR A 38 5.601 25.578 8.254 1.00 0.76 C ATOM 580 CE1 TYR A 38 7.655 26.878 6.981 1.00 1.25 C ATOM 581 CE2 TYR A 38 5.465 26.903 7.903 1.00 0.95 C ATOM 582 CZ TYR A 38 6.492 27.561 7.267 1.00 1.15 C ATOM 583 OH TYR A 38 6.363 28.891 6.918 1.00 1.43 O ATOM 0 H TYR A 38 7.323 21.272 9.623 1.00 0.42 H new ATOM 0 HA TYR A 38 8.510 23.850 9.791 1.00 0.38 H new ATOM 0 HB2 TYR A 38 7.544 22.875 7.701 1.00 0.58 H new ATOM 0 HB3 TYR A 38 5.936 22.920 8.396 1.00 0.58 H new ATOM 0 HD1 TYR A 38 8.710 25.023 7.104 1.00 1.02 H new ATOM 0 HD2 TYR A 38 4.788 25.073 8.754 1.00 0.76 H new ATOM 0 HE1 TYR A 38 8.465 27.386 6.479 1.00 1.25 H new ATOM 0 HE2 TYR A 38 4.548 27.428 8.128 1.00 0.95 H new ATOM 0 HH TYR A 38 5.480 29.217 7.192 1.00 1.43 H new ATOM 593 N ALA A 39 5.432 23.727 11.016 1.00 0.32 N ATOM 594 CA ALA A 39 4.483 24.411 11.948 1.00 0.28 C ATOM 595 C ALA A 39 5.116 24.739 13.298 1.00 0.27 C ATOM 596 O ALA A 39 4.832 25.771 13.866 1.00 0.39 O ATOM 597 CB ALA A 39 3.263 23.506 12.147 1.00 0.32 C ATOM 0 H ALA A 39 5.055 22.889 10.573 1.00 0.32 H new ATOM 0 HA ALA A 39 4.194 25.363 11.501 1.00 0.28 H new ATOM 0 HB1 ALA A 39 2.559 23.989 12.825 1.00 0.32 H new ATOM 0 HB2 ALA A 39 2.780 23.330 11.186 1.00 0.32 H new ATOM 0 HB3 ALA A 39 3.581 22.554 12.572 1.00 0.32 H new ATOM 603 N ASN A 40 5.949 23.852 13.776 1.00 0.28 N ATOM 604 CA ASN A 40 6.627 24.080 15.085 1.00 0.37 C ATOM 605 C ASN A 40 7.609 25.236 14.856 1.00 0.40 C ATOM 606 O ASN A 40 7.513 26.246 15.525 1.00 0.51 O ATOM 607 CB ASN A 40 7.352 22.780 15.491 1.00 0.46 C ATOM 608 CG ASN A 40 7.866 22.901 16.929 1.00 0.65 C ATOM 609 OD1 ASN A 40 8.778 23.647 17.222 1.00 0.80 O ATOM 610 ND2 ASN A 40 7.299 22.182 17.857 1.00 0.80 N ATOM 0 H ASN A 40 6.190 22.975 13.313 1.00 0.28 H new ATOM 0 HA ASN A 40 5.937 24.335 15.889 1.00 0.37 H new ATOM 0 HB2 ASN A 40 6.672 21.932 15.408 1.00 0.46 H new ATOM 0 HB3 ASN A 40 8.183 22.589 14.813 1.00 0.46 H new ATOM 0 HD21 ASN A 40 7.622 22.248 18.822 1.00 0.80 H new ATOM 0 HD22 ASN A 40 6.532 21.553 17.618 1.00 0.80 H new ATOM 617 N ASP A 41 8.512 25.040 13.923 1.00 0.39 N ATOM 618 CA ASP A 41 9.541 26.076 13.565 1.00 0.49 C ATOM 619 C ASP A 41 8.891 27.473 13.530 1.00 0.55 C ATOM 620 O ASP A 41 9.363 28.420 14.127 1.00 0.68 O ATOM 621 CB ASP A 41 10.123 25.713 12.194 1.00 0.49 C ATOM 622 CG ASP A 41 11.272 26.657 11.790 1.00 0.68 C ATOM 623 OD1 ASP A 41 10.967 27.802 11.493 1.00 0.88 O ATOM 624 OD2 ASP A 41 12.394 26.177 11.800 1.00 0.79 O ATOM 0 H ASP A 41 8.582 24.180 13.378 1.00 0.39 H new ATOM 0 HA ASP A 41 10.337 26.097 14.309 1.00 0.49 H new ATOM 0 HB2 ASP A 41 10.487 24.686 12.214 1.00 0.49 H new ATOM 0 HB3 ASP A 41 9.335 25.757 11.442 1.00 0.49 H new ATOM 629 N ASN A 42 7.806 27.508 12.799 1.00 0.50 N ATOM 630 CA ASN A 42 6.990 28.739 12.602 1.00 0.62 C ATOM 631 C ASN A 42 6.443 29.248 13.952 1.00 0.69 C ATOM 632 O ASN A 42 6.724 30.367 14.332 1.00 0.91 O ATOM 633 CB ASN A 42 5.866 28.363 11.612 1.00 0.61 C ATOM 634 CG ASN A 42 4.993 29.573 11.266 1.00 0.79 C ATOM 635 OD1 ASN A 42 4.368 30.160 12.123 1.00 0.87 O ATOM 636 ND2 ASN A 42 4.913 29.985 10.029 1.00 0.96 N ATOM 0 H ASN A 42 7.439 26.692 12.309 1.00 0.50 H new ATOM 0 HA ASN A 42 7.583 29.559 12.196 1.00 0.62 H new ATOM 0 HB2 ASN A 42 6.304 27.957 10.700 1.00 0.61 H new ATOM 0 HB3 ASN A 42 5.246 27.578 12.045 1.00 0.61 H new ATOM 0 HD21 ASN A 42 4.331 30.790 9.796 1.00 0.96 H new ATOM 0 HD22 ASN A 42 5.433 29.502 9.296 1.00 0.96 H new ATOM 643 N GLY A 43 5.683 28.418 14.626 1.00 0.55 N ATOM 644 CA GLY A 43 5.089 28.787 15.948 1.00 0.67 C ATOM 645 C GLY A 43 3.557 28.815 15.885 1.00 0.59 C ATOM 646 O GLY A 43 2.939 29.731 16.390 1.00 0.73 O ATOM 0 H GLY A 43 5.445 27.479 14.306 1.00 0.55 H new ATOM 0 HA2 GLY A 43 5.410 28.072 16.705 1.00 0.67 H new ATOM 0 HA3 GLY A 43 5.460 29.765 16.255 1.00 0.67 H new ATOM 650 N VAL A 44 3.007 27.807 15.257 1.00 0.40 N ATOM 651 CA VAL A 44 1.522 27.651 15.094 1.00 0.35 C ATOM 652 C VAL A 44 1.158 26.240 15.589 1.00 0.30 C ATOM 653 O VAL A 44 0.905 25.336 14.816 1.00 0.40 O ATOM 654 CB VAL A 44 1.154 27.866 13.586 1.00 0.39 C ATOM 655 CG1 VAL A 44 1.283 29.367 13.254 1.00 0.53 C ATOM 656 CG2 VAL A 44 2.062 27.053 12.639 1.00 0.37 C ATOM 0 H VAL A 44 3.547 27.053 14.832 1.00 0.40 H new ATOM 0 HA VAL A 44 0.960 28.385 15.672 1.00 0.35 H new ATOM 0 HB VAL A 44 0.132 27.518 13.436 1.00 0.39 H new ATOM 0 HG11 VAL A 44 1.030 29.531 12.207 1.00 0.53 H new ATOM 0 HG12 VAL A 44 0.603 29.939 13.886 1.00 0.53 H new ATOM 0 HG13 VAL A 44 2.307 29.693 13.435 1.00 0.53 H new ATOM 0 HG21 VAL A 44 1.767 27.236 11.606 1.00 0.37 H new ATOM 0 HG22 VAL A 44 3.099 27.357 12.779 1.00 0.37 H new ATOM 0 HG23 VAL A 44 1.962 25.991 12.862 1.00 0.37 H new ATOM 666 N ASP A 45 1.146 26.098 16.891 1.00 0.34 N ATOM 667 CA ASP A 45 0.823 24.785 17.538 1.00 0.37 C ATOM 668 C ASP A 45 -0.404 24.838 18.485 1.00 0.36 C ATOM 669 O ASP A 45 -0.263 24.784 19.692 1.00 0.41 O ATOM 670 CB ASP A 45 2.105 24.329 18.300 1.00 0.50 C ATOM 671 CG ASP A 45 3.327 24.233 17.350 1.00 0.48 C ATOM 672 OD1 ASP A 45 3.740 25.269 16.851 1.00 0.53 O ATOM 673 OD2 ASP A 45 3.792 23.119 17.168 1.00 0.58 O ATOM 0 H ASP A 45 1.350 26.852 17.547 1.00 0.34 H new ATOM 0 HA ASP A 45 0.538 24.070 16.766 1.00 0.37 H new ATOM 0 HB2 ASP A 45 2.322 25.033 19.103 1.00 0.50 H new ATOM 0 HB3 ASP A 45 1.927 23.359 18.765 1.00 0.50 H new ATOM 678 N GLY A 46 -1.576 24.944 17.902 1.00 0.40 N ATOM 679 CA GLY A 46 -2.855 25.001 18.693 1.00 0.43 C ATOM 680 C GLY A 46 -3.741 23.811 18.284 1.00 0.40 C ATOM 681 O GLY A 46 -3.983 22.904 19.057 1.00 0.41 O ATOM 0 H GLY A 46 -1.705 24.995 16.891 1.00 0.40 H new ATOM 0 HA2 GLY A 46 -2.641 24.963 19.761 1.00 0.43 H new ATOM 0 HA3 GLY A 46 -3.374 25.941 18.505 1.00 0.43 H new ATOM 685 N GLU A 47 -4.190 23.880 17.058 1.00 0.44 N ATOM 686 CA GLU A 47 -5.068 22.840 16.424 1.00 0.47 C ATOM 687 C GLU A 47 -4.229 22.414 15.220 1.00 0.41 C ATOM 688 O GLU A 47 -3.743 23.278 14.521 1.00 0.47 O ATOM 689 CB GLU A 47 -6.392 23.524 16.027 1.00 0.61 C ATOM 690 CG GLU A 47 -7.312 22.619 15.161 1.00 0.62 C ATOM 691 CD GLU A 47 -6.733 22.397 13.741 1.00 0.55 C ATOM 692 OE1 GLU A 47 -6.563 23.390 13.048 1.00 0.68 O ATOM 693 OE2 GLU A 47 -6.498 21.236 13.444 1.00 0.54 O ATOM 0 H GLU A 47 -3.973 24.658 16.435 1.00 0.44 H new ATOM 0 HA GLU A 47 -5.342 21.987 17.044 1.00 0.47 H new ATOM 0 HB2 GLU A 47 -6.927 23.817 16.930 1.00 0.61 H new ATOM 0 HB3 GLU A 47 -6.170 24.439 15.477 1.00 0.61 H new ATOM 0 HG2 GLU A 47 -7.442 21.656 15.655 1.00 0.62 H new ATOM 0 HG3 GLU A 47 -8.300 23.074 15.083 1.00 0.62 H new ATOM 700 N TRP A 48 -4.070 21.136 14.989 1.00 0.37 N ATOM 701 CA TRP A 48 -3.237 20.700 13.820 1.00 0.31 C ATOM 702 C TRP A 48 -3.771 19.412 13.171 1.00 0.31 C ATOM 703 O TRP A 48 -3.511 18.329 13.663 1.00 0.41 O ATOM 704 CB TRP A 48 -1.885 20.534 14.380 1.00 0.31 C ATOM 705 CG TRP A 48 -0.695 20.776 13.453 1.00 0.27 C ATOM 706 CD1 TRP A 48 0.529 20.859 14.004 1.00 0.32 C ATOM 707 CD2 TRP A 48 -0.598 20.940 12.113 1.00 0.24 C ATOM 708 NE1 TRP A 48 1.320 21.068 12.980 1.00 0.33 N ATOM 709 CE2 TRP A 48 0.735 21.131 11.802 1.00 0.26 C ATOM 710 CE3 TRP A 48 -1.515 20.956 11.086 1.00 0.26 C ATOM 711 CZ2 TRP A 48 1.141 21.330 10.511 1.00 0.29 C ATOM 712 CZ3 TRP A 48 -1.112 21.158 9.790 1.00 0.28 C ATOM 713 CH2 TRP A 48 0.215 21.342 9.502 1.00 0.29 C ATOM 0 H TRP A 48 -4.472 20.383 15.547 1.00 0.37 H new ATOM 0 HA TRP A 48 -3.254 21.427 13.008 1.00 0.31 H new ATOM 0 HB2 TRP A 48 -1.790 21.209 15.230 1.00 0.31 H new ATOM 0 HB3 TRP A 48 -1.806 19.519 14.768 1.00 0.31 H new ATOM 0 HD1 TRP A 48 0.797 20.773 15.047 1.00 0.32 H new ATOM 0 HE1 TRP A 48 2.328 21.175 13.089 1.00 0.33 H new ATOM 0 HE3 TRP A 48 -2.563 20.808 11.303 1.00 0.26 H new ATOM 0 HZ2 TRP A 48 2.188 21.477 10.288 1.00 0.29 H new ATOM 0 HZ3 TRP A 48 -1.843 21.172 8.995 1.00 0.28 H new ATOM 0 HH2 TRP A 48 0.530 21.496 8.481 1.00 0.29 H new ATOM 724 N THR A 49 -4.500 19.541 12.098 1.00 0.34 N ATOM 725 CA THR A 49 -5.053 18.321 11.421 1.00 0.39 C ATOM 726 C THR A 49 -5.280 18.610 9.952 1.00 0.46 C ATOM 727 O THR A 49 -4.814 19.608 9.462 1.00 0.47 O ATOM 728 CB THR A 49 -6.389 17.890 12.059 1.00 0.43 C ATOM 729 OG1 THR A 49 -6.319 18.237 13.434 1.00 0.50 O ATOM 730 CG2 THR A 49 -6.351 16.358 12.108 1.00 0.51 C ATOM 0 H THR A 49 -4.739 20.430 11.658 1.00 0.34 H new ATOM 0 HA THR A 49 -4.330 17.513 11.538 1.00 0.39 H new ATOM 0 HB THR A 49 -7.239 18.320 11.529 1.00 0.43 H new ATOM 0 HG1 THR A 49 -6.513 19.192 13.541 1.00 0.50 H new ATOM 0 HG21 THR A 49 -7.274 15.985 12.552 1.00 0.51 H new ATOM 0 HG22 THR A 49 -6.250 15.964 11.097 1.00 0.51 H new ATOM 0 HG23 THR A 49 -5.502 16.034 12.710 1.00 0.51 H new ATOM 738 N TYR A 50 -5.987 17.742 9.281 1.00 0.55 N ATOM 739 CA TYR A 50 -6.260 17.932 7.826 1.00 0.64 C ATOM 740 C TYR A 50 -7.716 18.250 7.437 1.00 0.66 C ATOM 741 O TYR A 50 -8.630 18.176 8.234 1.00 0.72 O ATOM 742 CB TYR A 50 -5.705 16.634 7.167 1.00 0.74 C ATOM 743 CG TYR A 50 -6.742 15.706 6.506 1.00 0.76 C ATOM 744 CD1 TYR A 50 -7.764 15.131 7.237 1.00 0.71 C ATOM 745 CD2 TYR A 50 -6.647 15.418 5.161 1.00 0.97 C ATOM 746 CE1 TYR A 50 -8.670 14.283 6.632 1.00 0.86 C ATOM 747 CE2 TYR A 50 -7.554 14.571 4.555 1.00 1.06 C ATOM 748 CZ TYR A 50 -8.572 13.995 5.287 1.00 0.99 C ATOM 749 OH TYR A 50 -9.465 13.137 4.676 1.00 1.20 O ATOM 0 H TYR A 50 -6.393 16.898 9.684 1.00 0.55 H new ATOM 0 HA TYR A 50 -5.772 18.838 7.466 1.00 0.64 H new ATOM 0 HB2 TYR A 50 -4.972 16.920 6.413 1.00 0.74 H new ATOM 0 HB3 TYR A 50 -5.173 16.064 7.929 1.00 0.74 H new ATOM 0 HD1 TYR A 50 -7.855 15.347 8.291 1.00 0.71 H new ATOM 0 HD2 TYR A 50 -5.855 15.860 4.575 1.00 0.97 H new ATOM 0 HE1 TYR A 50 -9.463 13.841 7.217 1.00 0.86 H new ATOM 0 HE2 TYR A 50 -7.466 14.358 3.500 1.00 1.06 H new ATOM 0 HH TYR A 50 -9.241 13.055 3.725 1.00 1.20 H new ATOM 759 N ASP A 51 -7.832 18.596 6.180 1.00 0.62 N ATOM 760 CA ASP A 51 -9.114 18.967 5.510 1.00 0.61 C ATOM 761 C ASP A 51 -9.409 17.979 4.388 1.00 0.62 C ATOM 762 O ASP A 51 -8.528 17.584 3.648 1.00 0.66 O ATOM 763 CB ASP A 51 -8.965 20.389 4.950 1.00 0.59 C ATOM 764 CG ASP A 51 -10.151 20.710 4.039 1.00 0.64 C ATOM 765 OD1 ASP A 51 -11.183 21.064 4.582 1.00 0.79 O ATOM 766 OD2 ASP A 51 -9.944 20.563 2.846 1.00 0.64 O ATOM 0 H ASP A 51 -7.030 18.638 5.551 1.00 0.62 H new ATOM 0 HA ASP A 51 -9.942 18.935 6.219 1.00 0.61 H new ATOM 0 HB2 ASP A 51 -8.916 21.109 5.767 1.00 0.59 H new ATOM 0 HB3 ASP A 51 -8.032 20.475 4.393 1.00 0.59 H new ATOM 829 N THR A 56 -6.750 19.554 1.445 1.00 0.36 N ATOM 830 CA THR A 56 -5.618 20.379 1.983 1.00 0.33 C ATOM 831 C THR A 56 -5.412 19.976 3.448 1.00 0.35 C ATOM 832 O THR A 56 -6.160 19.182 3.982 1.00 0.47 O ATOM 833 CB THR A 56 -6.032 21.858 1.827 1.00 0.33 C ATOM 834 OG1 THR A 56 -6.373 21.995 0.453 1.00 0.45 O ATOM 835 CG2 THR A 56 -4.831 22.804 1.989 1.00 0.49 C ATOM 0 HA THR A 56 -4.676 20.225 1.457 1.00 0.33 H new ATOM 0 HB THR A 56 -6.808 22.094 2.555 1.00 0.33 H new ATOM 0 HG1 THR A 56 -6.709 21.140 0.113 1.00 0.45 H new ATOM 0 HG21 THR A 56 -5.162 23.836 1.873 1.00 0.49 H new ATOM 0 HG22 THR A 56 -4.395 22.672 2.979 1.00 0.49 H new ATOM 0 HG23 THR A 56 -4.083 22.575 1.230 1.00 0.49 H new ATOM 843 N PHE A 57 -4.398 20.521 4.067 1.00 0.32 N ATOM 844 CA PHE A 57 -4.102 20.197 5.500 1.00 0.35 C ATOM 845 C PHE A 57 -4.297 21.533 6.234 1.00 0.31 C ATOM 846 O PHE A 57 -4.311 22.567 5.596 1.00 0.37 O ATOM 847 CB PHE A 57 -2.661 19.683 5.576 1.00 0.40 C ATOM 848 CG PHE A 57 -2.524 18.506 6.562 1.00 0.41 C ATOM 849 CD1 PHE A 57 -2.625 18.673 7.922 1.00 0.44 C ATOM 850 CD2 PHE A 57 -2.306 17.230 6.069 1.00 0.70 C ATOM 851 CE1 PHE A 57 -2.513 17.597 8.780 1.00 0.48 C ATOM 852 CE2 PHE A 57 -2.195 16.150 6.921 1.00 0.75 C ATOM 853 CZ PHE A 57 -2.300 16.334 8.278 1.00 0.52 C ATOM 0 H PHE A 57 -3.753 21.185 3.638 1.00 0.32 H new ATOM 0 HA PHE A 57 -4.735 19.427 5.941 1.00 0.35 H new ATOM 0 HB2 PHE A 57 -2.335 19.367 4.585 1.00 0.40 H new ATOM 0 HB3 PHE A 57 -2.002 20.494 5.885 1.00 0.40 H new ATOM 0 HD1 PHE A 57 -2.794 19.660 8.326 1.00 0.44 H new ATOM 0 HD2 PHE A 57 -2.222 17.078 5.003 1.00 0.70 H new ATOM 0 HE1 PHE A 57 -2.593 17.747 9.847 1.00 0.48 H new ATOM 0 HE2 PHE A 57 -2.026 15.161 6.521 1.00 0.75 H new ATOM 0 HZ PHE A 57 -2.216 15.491 8.948 1.00 0.52 H new ATOM 863 N THR A 58 -4.438 21.523 7.532 1.00 0.27 N ATOM 864 CA THR A 58 -4.638 22.827 8.253 1.00 0.27 C ATOM 865 C THR A 58 -4.151 22.885 9.696 1.00 0.30 C ATOM 866 O THR A 58 -4.333 21.966 10.466 1.00 0.39 O ATOM 867 CB THR A 58 -6.103 23.201 8.374 1.00 0.37 C ATOM 868 OG1 THR A 58 -6.831 22.407 7.443 1.00 0.77 O ATOM 869 CG2 THR A 58 -6.376 24.654 7.929 1.00 0.59 C ATOM 0 H THR A 58 -4.425 20.690 8.120 1.00 0.27 H new ATOM 0 HA THR A 58 -4.049 23.496 7.625 1.00 0.27 H new ATOM 0 HB THR A 58 -6.386 23.061 9.417 1.00 0.37 H new ATOM 0 HG1 THR A 58 -7.784 22.627 7.500 1.00 0.77 H new ATOM 0 HG21 THR A 58 -7.439 24.873 8.034 1.00 0.59 H new ATOM 0 HG22 THR A 58 -5.801 25.339 8.551 1.00 0.59 H new ATOM 0 HG23 THR A 58 -6.082 24.777 6.887 1.00 0.59 H new ATOM 877 N VAL A 59 -3.565 24.000 9.999 1.00 0.34 N ATOM 878 CA VAL A 59 -3.046 24.242 11.368 1.00 0.39 C ATOM 879 C VAL A 59 -3.649 25.585 11.782 1.00 0.43 C ATOM 880 O VAL A 59 -3.702 26.508 11.000 1.00 0.50 O ATOM 881 CB VAL A 59 -1.537 24.275 11.273 1.00 0.40 C ATOM 882 CG1 VAL A 59 -1.093 25.347 10.340 1.00 0.40 C ATOM 883 CG2 VAL A 59 -0.878 24.418 12.652 1.00 0.45 C ATOM 0 H VAL A 59 -3.420 24.769 9.345 1.00 0.34 H new ATOM 0 HA VAL A 59 -3.308 23.482 12.105 1.00 0.39 H new ATOM 0 HB VAL A 59 -1.210 23.317 10.868 1.00 0.40 H new ATOM 0 HG11 VAL A 59 -0.004 25.354 10.286 1.00 0.40 H new ATOM 0 HG12 VAL A 59 -1.505 25.160 9.348 1.00 0.40 H new ATOM 0 HG13 VAL A 59 -1.445 26.313 10.702 1.00 0.40 H new ATOM 0 HG21 VAL A 59 0.206 24.437 12.537 1.00 0.45 H new ATOM 0 HG22 VAL A 59 -1.210 25.345 13.120 1.00 0.45 H new ATOM 0 HG23 VAL A 59 -1.161 23.573 13.280 1.00 0.45 H new ATOM 893 N THR A 60 -4.091 25.653 13.000 1.00 0.43 N ATOM 894 CA THR A 60 -4.707 26.916 13.531 1.00 0.48 C ATOM 895 C THR A 60 -4.104 27.217 14.902 1.00 0.47 C ATOM 896 O THR A 60 -3.686 26.302 15.581 1.00 0.61 O ATOM 897 CB THR A 60 -6.237 26.703 13.639 1.00 0.53 C ATOM 898 OG1 THR A 60 -6.651 26.411 12.313 1.00 0.68 O ATOM 899 CG2 THR A 60 -7.017 27.967 14.045 1.00 0.56 C ATOM 0 H THR A 60 -4.056 24.883 13.667 1.00 0.43 H new ATOM 0 HA THR A 60 -4.509 27.759 12.869 1.00 0.48 H new ATOM 0 HB THR A 60 -6.430 25.938 14.391 1.00 0.53 H new ATOM 0 HG1 THR A 60 -6.727 25.440 12.200 1.00 0.68 H new ATOM 0 HG21 THR A 60 -8.081 27.736 14.099 1.00 0.56 H new ATOM 0 HG22 THR A 60 -6.670 28.311 15.019 1.00 0.56 H new ATOM 0 HG23 THR A 60 -6.853 28.750 13.304 1.00 0.56 H new