USER MOD reduce.3.24.130724 H: found=0, std=0, add=419, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 419 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 49 THR OG1 : rot -170:sc= 0.0334 USER MOD Set 1.2: A 51 THR OG1 : rot 100:sc= 0.294 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -162:sc= -0.0219 (180deg=-0.344) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 3 TYR OH : rot 180:sc= -0.364 USER MOD Single : A 4 LYS NZ :NH3+ 136:sc= 0.926 (180deg=-0.241) USER MOD Single : A 8 ASN : amide:sc= -0.0116 K(o=-0.012,f=-1.2) USER MOD Single : A 10 LYS NZ :NH3+ -178:sc= -1.9 (180deg=-1.99) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 143:sc= 0.716 (180deg=-0.564) USER MOD Single : A 16 THR OG1 : rot 180:sc= -0.148 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 87:sc= 0.819 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 161:sc= -0.0345 (180deg=-0.285) USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-1.3!) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 ASN : amide:sc= -2.03! X(o=-2!,f=-1.9) USER MOD Single : A 44 THR OG1 : rot -50:sc= 0.0843 USER MOD Single : A 45 TYR OH : rot 180:sc= -0.0786 USER MOD Single : A 50 LYS NZ :NH3+ -111:sc= -2.01! (180deg=-5.38!) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -13.084 -3.366 6.782 1.00 1.26 N ATOM 2 CA MET A 1 -12.246 -3.502 5.559 1.00 0.43 C ATOM 3 C MET A 1 -10.910 -2.789 5.777 1.00 0.41 C ATOM 4 O MET A 1 -10.676 -1.712 5.262 1.00 0.68 O ATOM 5 CB MET A 1 -12.976 -2.877 4.368 1.00 1.24 C ATOM 6 CG MET A 1 -14.212 -3.714 4.032 1.00 1.63 C ATOM 7 SD MET A 1 -15.076 -2.973 2.623 1.00 2.41 S ATOM 8 CE MET A 1 -16.266 -4.310 2.354 1.00 2.91 C ATOM 0 H1 MET A 1 -13.839 -4.081 6.767 1.00 1.26 H new ATOM 0 H2 MET A 1 -12.492 -3.505 7.626 1.00 1.26 H new ATOM 0 H3 MET A 1 -13.507 -2.416 6.809 1.00 1.26 H new ATOM 0 HA MET A 1 -12.064 -4.557 5.356 1.00 0.43 H new ATOM 0 HB2 MET A 1 -13.269 -1.854 4.603 1.00 1.24 H new ATOM 0 HB3 MET A 1 -12.311 -2.828 3.505 1.00 1.24 H new ATOM 0 HG2 MET A 1 -13.919 -4.737 3.796 1.00 1.63 H new ATOM 0 HG3 MET A 1 -14.876 -3.764 4.895 1.00 1.63 H new ATOM 0 HE1 MET A 1 -16.913 -4.058 1.514 1.00 2.91 H new ATOM 0 HE2 MET A 1 -15.731 -5.234 2.136 1.00 2.91 H new ATOM 0 HE3 MET A 1 -16.871 -4.444 3.250 1.00 2.91 H new ATOM 20 N THR A 2 -10.032 -3.383 6.540 1.00 0.23 N ATOM 21 CA THR A 2 -8.705 -2.750 6.803 1.00 0.19 C ATOM 22 C THR A 2 -7.683 -3.254 5.782 1.00 0.15 C ATOM 23 O THR A 2 -7.595 -4.434 5.504 1.00 0.20 O ATOM 24 CB THR A 2 -8.234 -3.102 8.215 1.00 0.20 C ATOM 25 OG1 THR A 2 -9.271 -2.814 9.142 1.00 0.31 O ATOM 26 CG2 THR A 2 -6.996 -2.273 8.562 1.00 0.23 C ATOM 0 H THR A 2 -10.177 -4.284 6.995 1.00 0.23 H new ATOM 0 HA THR A 2 -8.801 -1.668 6.715 1.00 0.19 H new ATOM 0 HB THR A 2 -7.985 -4.162 8.263 1.00 0.20 H new ATOM 0 HG1 THR A 2 -8.972 -3.040 10.048 1.00 0.31 H new ATOM 0 HG21 THR A 2 -6.660 -2.524 9.568 1.00 0.23 H new ATOM 0 HG22 THR A 2 -6.201 -2.491 7.849 1.00 0.23 H new ATOM 0 HG23 THR A 2 -7.244 -1.213 8.516 1.00 0.23 H new ATOM 34 N TYR A 3 -6.908 -2.360 5.229 1.00 0.10 N ATOM 35 CA TYR A 3 -5.870 -2.746 4.223 1.00 0.08 C ATOM 36 C TYR A 3 -4.494 -2.475 4.824 1.00 0.09 C ATOM 37 O TYR A 3 -4.318 -1.529 5.565 1.00 0.18 O ATOM 38 CB TYR A 3 -6.044 -1.882 2.974 1.00 0.08 C ATOM 39 CG TYR A 3 -7.349 -2.225 2.300 1.00 0.09 C ATOM 40 CD1 TYR A 3 -8.525 -1.569 2.681 1.00 0.12 C ATOM 41 CD2 TYR A 3 -7.382 -3.193 1.291 1.00 0.11 C ATOM 42 CE1 TYR A 3 -9.735 -1.881 2.053 1.00 0.15 C ATOM 43 CE2 TYR A 3 -8.594 -3.506 0.663 1.00 0.14 C ATOM 44 CZ TYR A 3 -9.770 -2.850 1.044 1.00 0.15 C ATOM 45 OH TYR A 3 -10.964 -3.158 0.426 1.00 0.19 O ATOM 0 H TYR A 3 -6.949 -1.362 5.434 1.00 0.10 H new ATOM 0 HA TYR A 3 -5.969 -3.799 3.961 1.00 0.08 H new ATOM 0 HB2 TYR A 3 -6.029 -0.826 3.245 1.00 0.08 H new ATOM 0 HB3 TYR A 3 -5.214 -2.047 2.287 1.00 0.08 H new ATOM 0 HD1 TYR A 3 -8.498 -0.822 3.460 1.00 0.12 H new ATOM 0 HD2 TYR A 3 -6.474 -3.698 0.997 1.00 0.11 H new ATOM 0 HE1 TYR A 3 -10.642 -1.374 2.347 1.00 0.15 H new ATOM 0 HE2 TYR A 3 -8.621 -4.254 -0.116 1.00 0.14 H new ATOM 0 HH TYR A 3 -10.813 -3.850 -0.252 1.00 0.19 H new ATOM 55 N LYS A 4 -3.511 -3.289 4.515 1.00 0.10 N ATOM 56 CA LYS A 4 -2.138 -3.074 5.068 1.00 0.10 C ATOM 57 C LYS A 4 -1.185 -2.769 3.919 1.00 0.10 C ATOM 58 O LYS A 4 -1.294 -3.327 2.846 1.00 0.11 O ATOM 59 CB LYS A 4 -1.665 -4.333 5.803 1.00 0.12 C ATOM 60 CG LYS A 4 -0.272 -4.084 6.392 1.00 0.23 C ATOM 61 CD LYS A 4 0.193 -5.318 7.167 1.00 0.45 C ATOM 62 CE LYS A 4 1.536 -5.016 7.834 1.00 1.22 C ATOM 63 NZ LYS A 4 2.063 -6.253 8.476 1.00 1.98 N ATOM 0 H LYS A 4 -3.603 -4.097 3.900 1.00 0.10 H new ATOM 0 HA LYS A 4 -2.156 -2.240 5.770 1.00 0.10 H new ATOM 0 HB2 LYS A 4 -2.367 -4.590 6.596 1.00 0.12 H new ATOM 0 HB3 LYS A 4 -1.636 -5.179 5.117 1.00 0.12 H new ATOM 0 HG2 LYS A 4 0.435 -3.857 5.594 1.00 0.23 H new ATOM 0 HG3 LYS A 4 -0.296 -3.217 7.052 1.00 0.23 H new ATOM 0 HD2 LYS A 4 -0.547 -5.590 7.919 1.00 0.45 H new ATOM 0 HD3 LYS A 4 0.291 -6.170 6.494 1.00 0.45 H new ATOM 0 HE2 LYS A 4 2.246 -4.647 7.094 1.00 1.22 H new ATOM 0 HE3 LYS A 4 1.415 -4.230 8.580 1.00 1.22 H new ATOM 0 HZ1 LYS A 4 3.077 -6.348 8.267 1.00 1.98 H new ATOM 0 HZ2 LYS A 4 1.926 -6.195 9.505 1.00 1.98 H new ATOM 0 HZ3 LYS A 4 1.554 -7.081 8.105 1.00 1.98 H new ATOM 77 N LEU A 5 -0.245 -1.887 4.143 1.00 0.11 N ATOM 78 CA LEU A 5 0.744 -1.526 3.082 1.00 0.11 C ATOM 79 C LEU A 5 2.143 -1.858 3.589 1.00 0.11 C ATOM 80 O LEU A 5 2.551 -1.416 4.644 1.00 0.12 O ATOM 81 CB LEU A 5 0.635 -0.024 2.780 1.00 0.11 C ATOM 82 CG LEU A 5 1.782 0.438 1.863 1.00 0.13 C ATOM 83 CD1 LEU A 5 1.734 -0.332 0.536 1.00 0.13 C ATOM 84 CD2 LEU A 5 1.629 1.940 1.585 1.00 0.13 C ATOM 0 H LEU A 5 -0.119 -1.395 5.028 1.00 0.11 H new ATOM 0 HA LEU A 5 0.544 -2.086 2.169 1.00 0.11 H new ATOM 0 HB2 LEU A 5 -0.323 0.187 2.305 1.00 0.11 H new ATOM 0 HB3 LEU A 5 0.659 0.541 3.712 1.00 0.11 H new ATOM 0 HG LEU A 5 2.736 0.246 2.353 1.00 0.13 H new ATOM 0 HD11 LEU A 5 2.549 0.001 -0.107 1.00 0.13 H new ATOM 0 HD12 LEU A 5 1.838 -1.399 0.731 1.00 0.13 H new ATOM 0 HD13 LEU A 5 0.781 -0.145 0.041 1.00 0.13 H new ATOM 0 HD21 LEU A 5 2.438 2.274 0.936 1.00 0.13 H new ATOM 0 HD22 LEU A 5 0.672 2.124 1.096 1.00 0.13 H new ATOM 0 HD23 LEU A 5 1.668 2.490 2.525 1.00 0.13 H new ATOM 96 N ILE A 6 2.890 -2.618 2.833 1.00 0.11 N ATOM 97 CA ILE A 6 4.280 -2.970 3.244 1.00 0.13 C ATOM 98 C ILE A 6 5.227 -2.166 2.361 1.00 0.10 C ATOM 99 O ILE A 6 5.153 -2.229 1.148 1.00 0.10 O ATOM 100 CB ILE A 6 4.513 -4.468 3.021 1.00 0.16 C ATOM 101 CG1 ILE A 6 3.513 -5.270 3.858 1.00 0.30 C ATOM 102 CG2 ILE A 6 5.937 -4.828 3.449 1.00 0.36 C ATOM 103 CD1 ILE A 6 3.572 -6.744 3.454 1.00 0.33 C ATOM 0 H ILE A 6 2.594 -3.013 1.941 1.00 0.11 H new ATOM 0 HA ILE A 6 4.447 -2.745 4.297 1.00 0.13 H new ATOM 0 HB ILE A 6 4.377 -4.705 1.966 1.00 0.16 H new ATOM 0 HG12 ILE A 6 3.743 -5.164 4.918 1.00 0.30 H new ATOM 0 HG13 ILE A 6 2.505 -4.882 3.710 1.00 0.30 H new ATOM 0 HG21 ILE A 6 6.106 -5.893 3.292 1.00 0.36 H new ATOM 0 HG22 ILE A 6 6.651 -4.256 2.856 1.00 0.36 H new ATOM 0 HG23 ILE A 6 6.070 -4.592 4.505 1.00 0.36 H new ATOM 0 HD11 ILE A 6 2.860 -7.314 4.051 1.00 0.33 H new ATOM 0 HD12 ILE A 6 3.321 -6.842 2.398 1.00 0.33 H new ATOM 0 HD13 ILE A 6 4.578 -7.128 3.625 1.00 0.33 H new ATOM 115 N LEU A 7 6.100 -1.392 2.950 1.00 0.11 N ATOM 116 CA LEU A 7 7.038 -0.558 2.140 1.00 0.12 C ATOM 117 C LEU A 7 8.425 -1.191 2.115 1.00 0.11 C ATOM 118 O LEU A 7 9.119 -1.231 3.112 1.00 0.14 O ATOM 119 CB LEU A 7 7.126 0.839 2.768 1.00 0.16 C ATOM 120 CG LEU A 7 5.810 1.613 2.526 1.00 0.17 C ATOM 121 CD1 LEU A 7 5.604 2.656 3.632 1.00 0.25 C ATOM 122 CD2 LEU A 7 5.866 2.333 1.168 1.00 0.25 C ATOM 0 H LEU A 7 6.205 -1.301 3.961 1.00 0.11 H new ATOM 0 HA LEU A 7 6.667 -0.489 1.117 1.00 0.12 H new ATOM 0 HB2 LEU A 7 7.316 0.754 3.838 1.00 0.16 H new ATOM 0 HB3 LEU A 7 7.964 1.388 2.338 1.00 0.16 H new ATOM 0 HG LEU A 7 4.983 0.903 2.532 1.00 0.17 H new ATOM 0 HD11 LEU A 7 4.675 3.197 3.454 1.00 0.25 H new ATOM 0 HD12 LEU A 7 5.553 2.156 4.599 1.00 0.25 H new ATOM 0 HD13 LEU A 7 6.438 3.358 3.630 1.00 0.25 H new ATOM 0 HD21 LEU A 7 4.935 2.876 1.005 1.00 0.25 H new ATOM 0 HD22 LEU A 7 6.701 3.034 1.162 1.00 0.25 H new ATOM 0 HD23 LEU A 7 6.002 1.600 0.373 1.00 0.25 H new ATOM 134 N ASN A 8 8.848 -1.651 0.966 1.00 0.10 N ATOM 135 CA ASN A 8 10.207 -2.252 0.826 1.00 0.11 C ATOM 136 C ASN A 8 11.022 -1.303 -0.046 1.00 0.12 C ATOM 137 O ASN A 8 11.365 -1.618 -1.168 1.00 0.14 O ATOM 138 CB ASN A 8 10.097 -3.609 0.128 1.00 0.12 C ATOM 139 CG ASN A 8 9.324 -4.586 1.017 1.00 0.15 C ATOM 140 OD1 ASN A 8 9.356 -4.480 2.227 1.00 0.18 O ATOM 141 ND2 ASN A 8 8.625 -5.539 0.463 1.00 0.17 N ATOM 0 H ASN A 8 8.300 -1.635 0.106 1.00 0.10 H new ATOM 0 HA ASN A 8 10.674 -2.396 1.800 1.00 0.11 H new ATOM 0 HB2 ASN A 8 9.590 -3.496 -0.830 1.00 0.12 H new ATOM 0 HB3 ASN A 8 11.092 -4.002 -0.082 1.00 0.12 H new ATOM 0 HD21 ASN A 8 8.105 -6.195 1.046 1.00 0.17 H new ATOM 0 HD22 ASN A 8 8.598 -5.628 -0.553 1.00 0.17 H new ATOM 148 N GLY A 9 11.338 -0.143 0.458 1.00 0.14 N ATOM 149 CA GLY A 9 12.133 0.828 -0.342 1.00 0.18 C ATOM 150 C GLY A 9 13.610 0.461 -0.287 1.00 0.20 C ATOM 151 O GLY A 9 14.033 -0.339 0.522 1.00 0.24 O ATOM 0 H GLY A 9 11.079 0.175 1.392 1.00 0.14 H new ATOM 0 HA2 GLY A 9 11.788 0.829 -1.376 1.00 0.18 H new ATOM 0 HA3 GLY A 9 11.986 1.837 0.044 1.00 0.18 H new ATOM 155 N LYS A 10 14.405 1.067 -1.120 1.00 0.24 N ATOM 156 CA LYS A 10 15.862 0.783 -1.087 1.00 0.30 C ATOM 157 C LYS A 10 16.404 1.292 0.246 1.00 0.34 C ATOM 158 O LYS A 10 17.271 0.697 0.854 1.00 0.52 O ATOM 159 CB LYS A 10 16.554 1.520 -2.237 1.00 0.38 C ATOM 160 CG LYS A 10 16.117 0.915 -3.572 1.00 1.13 C ATOM 161 CD LYS A 10 16.811 1.654 -4.718 1.00 1.51 C ATOM 162 CE LYS A 10 16.375 1.052 -6.055 1.00 2.19 C ATOM 163 NZ LYS A 10 14.896 1.172 -6.197 1.00 2.71 N ATOM 0 H LYS A 10 14.109 1.746 -1.821 1.00 0.24 H new ATOM 0 HA LYS A 10 16.047 -0.286 -1.193 1.00 0.30 H new ATOM 0 HB2 LYS A 10 16.302 2.580 -2.207 1.00 0.38 H new ATOM 0 HB3 LYS A 10 17.636 1.447 -2.130 1.00 0.38 H new ATOM 0 HG2 LYS A 10 16.369 -0.145 -3.603 1.00 1.13 H new ATOM 0 HG3 LYS A 10 15.035 0.989 -3.680 1.00 1.13 H new ATOM 0 HD2 LYS A 10 16.560 2.714 -4.686 1.00 1.51 H new ATOM 0 HD3 LYS A 10 17.893 1.580 -4.610 1.00 1.51 H new ATOM 0 HE2 LYS A 10 16.873 1.567 -6.877 1.00 2.19 H new ATOM 0 HE3 LYS A 10 16.672 0.005 -6.108 1.00 2.19 H new ATOM 0 HZ1 LYS A 10 14.596 0.732 -7.091 1.00 2.71 H new ATOM 0 HZ2 LYS A 10 14.431 0.691 -5.401 1.00 2.71 H new ATOM 0 HZ3 LYS A 10 14.628 2.177 -6.199 1.00 2.71 H new ATOM 177 N THR A 11 15.886 2.413 0.691 1.00 0.41 N ATOM 178 CA THR A 11 16.343 3.018 1.982 1.00 0.53 C ATOM 179 C THR A 11 15.151 3.175 2.935 1.00 0.44 C ATOM 180 O THR A 11 15.318 3.302 4.133 1.00 0.49 O ATOM 181 CB THR A 11 16.940 4.404 1.698 1.00 0.71 C ATOM 182 OG1 THR A 11 15.903 5.374 1.723 1.00 0.78 O ATOM 183 CG2 THR A 11 17.604 4.406 0.319 1.00 0.92 C ATOM 0 H THR A 11 15.158 2.940 0.208 1.00 0.41 H new ATOM 0 HA THR A 11 17.090 2.371 2.441 1.00 0.53 H new ATOM 0 HB THR A 11 17.685 4.641 2.457 1.00 0.71 H new ATOM 0 HG1 THR A 11 16.280 6.261 1.544 1.00 0.78 H new ATOM 0 HG21 THR A 11 18.027 5.391 0.120 1.00 0.92 H new ATOM 0 HG22 THR A 11 18.398 3.659 0.296 1.00 0.92 H new ATOM 0 HG23 THR A 11 16.861 4.169 -0.443 1.00 0.92 H new ATOM 191 N LEU A 12 13.948 3.168 2.416 1.00 0.33 N ATOM 192 CA LEU A 12 12.739 3.321 3.291 1.00 0.30 C ATOM 193 C LEU A 12 12.127 1.945 3.558 1.00 0.30 C ATOM 194 O LEU A 12 11.734 1.250 2.643 1.00 0.60 O ATOM 195 CB LEU A 12 11.710 4.211 2.572 1.00 0.35 C ATOM 196 CG LEU A 12 10.445 4.399 3.433 1.00 0.46 C ATOM 197 CD1 LEU A 12 10.758 5.261 4.664 1.00 0.53 C ATOM 198 CD2 LEU A 12 9.372 5.093 2.589 1.00 0.55 C ATOM 0 H LEU A 12 13.748 3.063 1.421 1.00 0.33 H new ATOM 0 HA LEU A 12 13.023 3.779 4.238 1.00 0.30 H new ATOM 0 HB2 LEU A 12 12.154 5.183 2.354 1.00 0.35 H new ATOM 0 HB3 LEU A 12 11.440 3.762 1.616 1.00 0.35 H new ATOM 0 HG LEU A 12 10.091 3.424 3.769 1.00 0.46 H new ATOM 0 HD11 LEU A 12 9.855 5.384 5.261 1.00 0.53 H new ATOM 0 HD12 LEU A 12 11.526 4.773 5.264 1.00 0.53 H new ATOM 0 HD13 LEU A 12 11.116 6.239 4.342 1.00 0.53 H new ATOM 0 HD21 LEU A 12 8.472 5.232 3.187 1.00 0.55 H new ATOM 0 HD22 LEU A 12 9.741 6.064 2.258 1.00 0.55 H new ATOM 0 HD23 LEU A 12 9.139 4.478 1.720 1.00 0.55 H new ATOM 210 N LYS A 13 12.029 1.550 4.804 1.00 0.20 N ATOM 211 CA LYS A 13 11.425 0.220 5.134 1.00 0.18 C ATOM 212 C LYS A 13 10.463 0.374 6.315 1.00 0.21 C ATOM 213 O LYS A 13 10.802 0.917 7.347 1.00 0.29 O ATOM 214 CB LYS A 13 12.535 -0.765 5.497 1.00 0.20 C ATOM 215 CG LYS A 13 13.335 -1.097 4.237 1.00 0.28 C ATOM 216 CD LYS A 13 14.453 -2.083 4.579 1.00 0.81 C ATOM 217 CE LYS A 13 15.250 -2.411 3.315 1.00 1.32 C ATOM 218 NZ LYS A 13 15.787 -1.155 2.720 1.00 2.02 N ATOM 0 H LYS A 13 12.342 2.092 5.609 1.00 0.20 H new ATOM 0 HA LYS A 13 10.876 -0.156 4.271 1.00 0.18 H new ATOM 0 HB2 LYS A 13 13.188 -0.334 6.255 1.00 0.20 H new ATOM 0 HB3 LYS A 13 12.108 -1.673 5.923 1.00 0.20 H new ATOM 0 HG2 LYS A 13 12.678 -1.526 3.480 1.00 0.28 H new ATOM 0 HG3 LYS A 13 13.758 -0.186 3.813 1.00 0.28 H new ATOM 0 HD2 LYS A 13 15.111 -1.655 5.335 1.00 0.81 H new ATOM 0 HD3 LYS A 13 14.031 -2.995 5.002 1.00 0.81 H new ATOM 0 HE2 LYS A 13 16.068 -3.090 3.555 1.00 1.32 H new ATOM 0 HE3 LYS A 13 14.613 -2.923 2.594 1.00 1.32 H new ATOM 0 HZ1 LYS A 13 16.734 -1.333 2.330 1.00 2.02 H new ATOM 0 HZ2 LYS A 13 15.154 -0.833 1.960 1.00 2.02 H new ATOM 0 HZ3 LYS A 13 15.847 -0.421 3.454 1.00 2.02 H new ATOM 232 N GLY A 14 9.267 -0.107 6.158 1.00 0.19 N ATOM 233 CA GLY A 14 8.282 0.009 7.271 1.00 0.24 C ATOM 234 C GLY A 14 6.931 -0.562 6.849 1.00 0.20 C ATOM 235 O GLY A 14 6.775 -1.105 5.774 1.00 0.19 O ATOM 0 H GLY A 14 8.927 -0.572 5.317 1.00 0.19 H new ATOM 0 HA2 GLY A 14 8.651 -0.523 8.148 1.00 0.24 H new ATOM 0 HA3 GLY A 14 8.168 1.055 7.557 1.00 0.24 H new ATOM 239 N GLU A 15 5.947 -0.431 7.701 1.00 0.19 N ATOM 240 CA GLU A 15 4.586 -0.946 7.380 1.00 0.18 C ATOM 241 C GLU A 15 3.545 0.019 7.950 1.00 0.18 C ATOM 242 O GLU A 15 3.785 0.701 8.925 1.00 0.24 O ATOM 243 CB GLU A 15 4.390 -2.326 8.015 1.00 0.23 C ATOM 244 CG GLU A 15 5.412 -3.311 7.447 1.00 0.43 C ATOM 245 CD GLU A 15 5.184 -4.692 8.063 1.00 0.86 C ATOM 246 OE1 GLU A 15 5.680 -4.925 9.152 1.00 1.51 O ATOM 247 OE2 GLU A 15 4.514 -5.495 7.433 1.00 1.68 O ATOM 0 H GLU A 15 6.031 0.016 8.614 1.00 0.19 H new ATOM 0 HA GLU A 15 4.473 -1.027 6.299 1.00 0.18 H new ATOM 0 HB2 GLU A 15 4.501 -2.257 9.097 1.00 0.23 H new ATOM 0 HB3 GLU A 15 3.379 -2.685 7.821 1.00 0.23 H new ATOM 0 HG2 GLU A 15 5.318 -3.365 6.362 1.00 0.43 H new ATOM 0 HG3 GLU A 15 6.424 -2.967 7.663 1.00 0.43 H new ATOM 254 N THR A 16 2.387 0.075 7.351 1.00 0.16 N ATOM 255 CA THR A 16 1.320 0.989 7.853 1.00 0.17 C ATOM 256 C THR A 16 -0.043 0.409 7.476 1.00 0.16 C ATOM 257 O THR A 16 -0.134 -0.516 6.693 1.00 0.25 O ATOM 258 CB THR A 16 1.490 2.377 7.225 1.00 0.18 C ATOM 259 OG1 THR A 16 0.469 3.242 7.703 1.00 0.34 O ATOM 260 CG2 THR A 16 1.398 2.272 5.704 1.00 0.30 C ATOM 0 H THR A 16 2.132 -0.476 6.531 1.00 0.16 H new ATOM 0 HA THR A 16 1.392 1.084 8.937 1.00 0.17 H new ATOM 0 HB THR A 16 2.466 2.778 7.499 1.00 0.18 H new ATOM 0 HG1 THR A 16 0.579 4.130 7.303 1.00 0.34 H new ATOM 0 HG21 THR A 16 1.519 3.261 5.263 1.00 0.30 H new ATOM 0 HG22 THR A 16 2.184 1.612 5.337 1.00 0.30 H new ATOM 0 HG23 THR A 16 0.425 1.868 5.425 1.00 0.30 H new ATOM 268 N THR A 17 -1.106 0.936 8.031 1.00 0.15 N ATOM 269 CA THR A 17 -2.471 0.409 7.714 1.00 0.14 C ATOM 270 C THR A 17 -3.448 1.572 7.551 1.00 0.15 C ATOM 271 O THR A 17 -3.211 2.670 8.014 1.00 0.21 O ATOM 272 CB THR A 17 -2.961 -0.487 8.857 1.00 0.16 C ATOM 273 OG1 THR A 17 -2.940 0.246 10.074 1.00 0.19 O ATOM 274 CG2 THR A 17 -2.062 -1.717 8.981 1.00 0.20 C ATOM 0 H THR A 17 -1.088 1.712 8.693 1.00 0.15 H new ATOM 0 HA THR A 17 -2.419 -0.166 6.789 1.00 0.14 H new ATOM 0 HB THR A 17 -3.979 -0.813 8.645 1.00 0.16 H new ATOM 0 HG1 THR A 17 -3.255 -0.325 10.805 1.00 0.19 H new ATOM 0 HG21 THR A 17 -2.418 -2.347 9.796 1.00 0.20 H new ATOM 0 HG22 THR A 17 -2.086 -2.281 8.049 1.00 0.20 H new ATOM 0 HG23 THR A 17 -1.039 -1.401 9.187 1.00 0.20 H new ATOM 282 N THR A 18 -4.552 1.327 6.906 1.00 0.13 N ATOM 283 CA THR A 18 -5.564 2.400 6.717 1.00 0.16 C ATOM 284 C THR A 18 -6.923 1.749 6.465 1.00 0.14 C ATOM 285 O THR A 18 -7.005 0.583 6.130 1.00 0.12 O ATOM 286 CB THR A 18 -5.176 3.286 5.524 1.00 0.19 C ATOM 287 OG1 THR A 18 -5.977 4.459 5.533 1.00 0.23 O ATOM 288 CG2 THR A 18 -5.396 2.532 4.205 1.00 0.18 C ATOM 0 H THR A 18 -4.798 0.425 6.499 1.00 0.13 H new ATOM 0 HA THR A 18 -5.612 3.025 7.609 1.00 0.16 H new ATOM 0 HB THR A 18 -4.122 3.552 5.608 1.00 0.19 H new ATOM 0 HG1 THR A 18 -5.732 5.028 4.774 1.00 0.23 H new ATOM 0 HG21 THR A 18 -5.117 3.173 3.369 1.00 0.18 H new ATOM 0 HG22 THR A 18 -4.781 1.632 4.194 1.00 0.18 H new ATOM 0 HG23 THR A 18 -6.446 2.255 4.115 1.00 0.18 H new ATOM 296 N GLU A 19 -7.987 2.492 6.614 1.00 0.17 N ATOM 297 CA GLU A 19 -9.350 1.926 6.381 1.00 0.19 C ATOM 298 C GLU A 19 -9.891 2.473 5.062 1.00 0.20 C ATOM 299 O GLU A 19 -9.757 3.643 4.762 1.00 0.28 O ATOM 300 CB GLU A 19 -10.273 2.340 7.529 1.00 0.27 C ATOM 301 CG GLU A 19 -9.790 1.676 8.821 1.00 1.13 C ATOM 302 CD GLU A 19 -8.481 2.329 9.271 1.00 1.66 C ATOM 303 OE1 GLU A 19 -8.208 3.432 8.824 1.00 2.16 O ATOM 304 OE2 GLU A 19 -7.778 1.721 10.060 1.00 2.22 O ATOM 0 H GLU A 19 -7.971 3.474 6.889 1.00 0.17 H new ATOM 0 HA GLU A 19 -9.301 0.838 6.335 1.00 0.19 H new ATOM 0 HB2 GLU A 19 -10.273 3.424 7.640 1.00 0.27 H new ATOM 0 HB3 GLU A 19 -11.299 2.042 7.313 1.00 0.27 H new ATOM 0 HG2 GLU A 19 -10.546 1.778 9.600 1.00 1.13 H new ATOM 0 HG3 GLU A 19 -9.640 0.608 8.660 1.00 1.13 H new ATOM 311 N ALA A 20 -10.495 1.635 4.264 1.00 0.20 N ATOM 312 CA ALA A 20 -11.038 2.101 2.955 1.00 0.24 C ATOM 313 C ALA A 20 -12.287 1.280 2.615 1.00 0.28 C ATOM 314 O ALA A 20 -12.372 0.108 2.921 1.00 0.39 O ATOM 315 CB ALA A 20 -9.953 1.917 1.866 1.00 0.25 C ATOM 0 H ALA A 20 -10.636 0.645 4.462 1.00 0.20 H new ATOM 0 HA ALA A 20 -11.311 3.155 3.007 1.00 0.24 H new ATOM 0 HB1 ALA A 20 -10.341 2.255 0.905 1.00 0.25 H new ATOM 0 HB2 ALA A 20 -9.072 2.503 2.128 1.00 0.25 H new ATOM 0 HB3 ALA A 20 -9.681 0.864 1.797 1.00 0.25 H new ATOM 321 N VAL A 21 -13.259 1.889 1.994 1.00 0.27 N ATOM 322 CA VAL A 21 -14.497 1.143 1.649 1.00 0.33 C ATOM 323 C VAL A 21 -14.145 -0.028 0.732 1.00 0.29 C ATOM 324 O VAL A 21 -14.797 -1.053 0.739 1.00 0.38 O ATOM 325 CB VAL A 21 -15.469 2.080 0.928 1.00 0.39 C ATOM 326 CG1 VAL A 21 -15.749 3.307 1.804 1.00 0.48 C ATOM 327 CG2 VAL A 21 -14.848 2.530 -0.399 1.00 0.55 C ATOM 0 H VAL A 21 -13.248 2.869 1.712 1.00 0.27 H new ATOM 0 HA VAL A 21 -14.962 0.765 2.560 1.00 0.33 H new ATOM 0 HB VAL A 21 -16.404 1.555 0.735 1.00 0.39 H new ATOM 0 HG11 VAL A 21 -16.441 3.972 1.288 1.00 0.48 H new ATOM 0 HG12 VAL A 21 -16.189 2.987 2.748 1.00 0.48 H new ATOM 0 HG13 VAL A 21 -14.816 3.835 1.999 1.00 0.48 H new ATOM 0 HG21 VAL A 21 -15.538 3.198 -0.916 1.00 0.55 H new ATOM 0 HG22 VAL A 21 -13.913 3.055 -0.204 1.00 0.55 H new ATOM 0 HG23 VAL A 21 -14.651 1.658 -1.023 1.00 0.55 H new ATOM 337 N ASP A 22 -13.124 0.118 -0.068 1.00 0.23 N ATOM 338 CA ASP A 22 -12.749 -0.992 -0.991 1.00 0.24 C ATOM 339 C ASP A 22 -11.283 -0.859 -1.405 1.00 0.20 C ATOM 340 O ASP A 22 -10.600 0.076 -1.036 1.00 0.26 O ATOM 341 CB ASP A 22 -13.634 -0.932 -2.237 1.00 0.27 C ATOM 342 CG ASP A 22 -13.421 0.404 -2.953 1.00 0.40 C ATOM 343 OD1 ASP A 22 -12.826 1.286 -2.354 1.00 1.16 O ATOM 344 OD2 ASP A 22 -13.860 0.524 -4.084 1.00 0.98 O ATOM 0 H ASP A 22 -12.537 0.951 -0.123 1.00 0.23 H new ATOM 0 HA ASP A 22 -12.890 -1.945 -0.480 1.00 0.24 H new ATOM 0 HB2 ASP A 22 -13.393 -1.758 -2.907 1.00 0.27 H new ATOM 0 HB3 ASP A 22 -14.682 -1.043 -1.957 1.00 0.27 H new ATOM 349 N ALA A 23 -10.797 -1.800 -2.167 1.00 0.19 N ATOM 350 CA ALA A 23 -9.378 -1.749 -2.608 1.00 0.18 C ATOM 351 C ALA A 23 -9.176 -0.555 -3.538 1.00 0.19 C ATOM 352 O ALA A 23 -8.157 0.106 -3.500 1.00 0.26 O ATOM 353 CB ALA A 23 -9.029 -3.041 -3.351 1.00 0.23 C ATOM 0 H ALA A 23 -11.326 -2.605 -2.504 1.00 0.19 H new ATOM 0 HA ALA A 23 -8.730 -1.644 -1.738 1.00 0.18 H new ATOM 0 HB1 ALA A 23 -7.989 -3.005 -3.675 1.00 0.23 H new ATOM 0 HB2 ALA A 23 -9.173 -3.893 -2.687 1.00 0.23 H new ATOM 0 HB3 ALA A 23 -9.677 -3.146 -4.221 1.00 0.23 H new ATOM 359 N ALA A 24 -10.132 -0.269 -4.381 1.00 0.22 N ATOM 360 CA ALA A 24 -9.987 0.879 -5.313 1.00 0.24 C ATOM 361 C ALA A 24 -9.647 2.141 -4.521 1.00 0.22 C ATOM 362 O ALA A 24 -8.880 2.969 -4.971 1.00 0.27 O ATOM 363 CB ALA A 24 -11.297 1.091 -6.074 1.00 0.29 C ATOM 0 H ALA A 24 -11.008 -0.784 -4.462 1.00 0.22 H new ATOM 0 HA ALA A 24 -9.186 0.669 -6.022 1.00 0.24 H new ATOM 0 HB1 ALA A 24 -11.189 1.933 -6.757 1.00 0.29 H new ATOM 0 HB2 ALA A 24 -11.538 0.192 -6.642 1.00 0.29 H new ATOM 0 HB3 ALA A 24 -12.099 1.299 -5.366 1.00 0.29 H new ATOM 369 N THR A 25 -10.190 2.304 -3.335 1.00 0.20 N ATOM 370 CA THR A 25 -9.886 3.504 -2.508 1.00 0.21 C ATOM 371 C THR A 25 -8.444 3.437 -2.009 1.00 0.17 C ATOM 372 O THR A 25 -7.740 4.427 -1.967 1.00 0.23 O ATOM 373 CB THR A 25 -10.838 3.563 -1.316 1.00 0.25 C ATOM 374 OG1 THR A 25 -12.177 3.623 -1.785 1.00 0.44 O ATOM 375 CG2 THR A 25 -10.537 4.811 -0.486 1.00 0.36 C ATOM 0 H THR A 25 -10.838 1.644 -2.905 1.00 0.20 H new ATOM 0 HA THR A 25 -10.014 4.399 -3.117 1.00 0.21 H new ATOM 0 HB THR A 25 -10.705 2.674 -0.700 1.00 0.25 H new ATOM 0 HG1 THR A 25 -12.512 2.714 -1.934 1.00 0.44 H new ATOM 0 HG21 THR A 25 -11.216 4.854 0.365 1.00 0.36 H new ATOM 0 HG22 THR A 25 -9.508 4.770 -0.128 1.00 0.36 H new ATOM 0 HG23 THR A 25 -10.672 5.699 -1.103 1.00 0.36 H new ATOM 383 N ALA A 26 -8.003 2.268 -1.623 1.00 0.12 N ATOM 384 CA ALA A 26 -6.613 2.118 -1.117 1.00 0.12 C ATOM 385 C ALA A 26 -5.640 2.540 -2.215 1.00 0.13 C ATOM 386 O ALA A 26 -4.636 3.175 -1.963 1.00 0.18 O ATOM 387 CB ALA A 26 -6.386 0.654 -0.750 1.00 0.12 C ATOM 0 H ALA A 26 -8.552 1.408 -1.638 1.00 0.12 H new ATOM 0 HA ALA A 26 -6.453 2.742 -0.238 1.00 0.12 H new ATOM 0 HB1 ALA A 26 -5.370 0.526 -0.377 1.00 0.12 H new ATOM 0 HB2 ALA A 26 -7.096 0.358 0.022 1.00 0.12 H new ATOM 0 HB3 ALA A 26 -6.529 0.031 -1.633 1.00 0.12 H new ATOM 393 N GLU A 27 -5.929 2.183 -3.424 1.00 0.13 N ATOM 394 CA GLU A 27 -4.999 2.568 -4.517 1.00 0.17 C ATOM 395 C GLU A 27 -4.822 4.085 -4.502 1.00 0.18 C ATOM 396 O GLU A 27 -3.725 4.593 -4.602 1.00 0.27 O ATOM 397 CB GLU A 27 -5.588 2.132 -5.861 1.00 0.21 C ATOM 398 CG GLU A 27 -5.551 0.606 -5.964 1.00 0.30 C ATOM 399 CD GLU A 27 -6.138 0.167 -7.307 1.00 0.31 C ATOM 400 OE1 GLU A 27 -6.701 1.007 -7.988 1.00 1.06 O ATOM 401 OE2 GLU A 27 -6.016 -1.004 -7.630 1.00 1.03 O ATOM 0 H GLU A 27 -6.752 1.651 -3.705 1.00 0.13 H new ATOM 0 HA GLU A 27 -4.033 2.083 -4.374 1.00 0.17 H new ATOM 0 HB2 GLU A 27 -6.614 2.488 -5.953 1.00 0.21 H new ATOM 0 HB3 GLU A 27 -5.022 2.576 -6.680 1.00 0.21 H new ATOM 0 HG2 GLU A 27 -4.525 0.250 -5.871 1.00 0.30 H new ATOM 0 HG3 GLU A 27 -6.118 0.162 -5.146 1.00 0.30 H new ATOM 408 N LYS A 28 -5.894 4.813 -4.378 1.00 0.17 N ATOM 409 CA LYS A 28 -5.801 6.299 -4.357 1.00 0.21 C ATOM 410 C LYS A 28 -5.096 6.792 -3.086 1.00 0.19 C ATOM 411 O LYS A 28 -4.278 7.689 -3.130 1.00 0.23 O ATOM 412 CB LYS A 28 -7.219 6.873 -4.391 1.00 0.28 C ATOM 413 CG LYS A 28 -7.845 6.627 -5.767 1.00 1.25 C ATOM 414 CD LYS A 28 -9.367 6.799 -5.684 1.00 1.32 C ATOM 415 CE LYS A 28 -9.710 8.128 -5.005 1.00 1.98 C ATOM 416 NZ LYS A 28 -11.103 8.520 -5.361 1.00 2.67 N ATOM 0 H LYS A 28 -6.839 4.440 -4.289 1.00 0.17 H new ATOM 0 HA LYS A 28 -5.223 6.628 -5.221 1.00 0.21 H new ATOM 0 HB2 LYS A 28 -7.828 6.408 -3.616 1.00 0.28 H new ATOM 0 HB3 LYS A 28 -7.194 7.942 -4.178 1.00 0.28 H new ATOM 0 HG2 LYS A 28 -7.430 7.324 -6.495 1.00 1.25 H new ATOM 0 HG3 LYS A 28 -7.602 5.622 -6.113 1.00 1.25 H new ATOM 0 HD2 LYS A 28 -9.799 6.771 -6.684 1.00 1.32 H new ATOM 0 HD3 LYS A 28 -9.804 5.972 -5.124 1.00 1.32 H new ATOM 0 HE2 LYS A 28 -9.612 8.032 -3.924 1.00 1.98 H new ATOM 0 HE3 LYS A 28 -9.011 8.902 -5.321 1.00 1.98 H new ATOM 0 HZ1 LYS A 28 -11.338 9.423 -4.901 1.00 2.67 H new ATOM 0 HZ2 LYS A 28 -11.181 8.627 -6.393 1.00 2.67 H new ATOM 0 HZ3 LYS A 28 -11.764 7.785 -5.038 1.00 2.67 H new ATOM 430 N VAL A 29 -5.436 6.243 -1.952 1.00 0.18 N ATOM 431 CA VAL A 29 -4.818 6.716 -0.676 1.00 0.18 C ATOM 432 C VAL A 29 -3.338 6.320 -0.592 1.00 0.15 C ATOM 433 O VAL A 29 -2.484 7.147 -0.341 1.00 0.18 O ATOM 434 CB VAL A 29 -5.583 6.104 0.503 1.00 0.18 C ATOM 435 CG1 VAL A 29 -4.858 6.418 1.818 1.00 0.20 C ATOM 436 CG2 VAL A 29 -6.996 6.691 0.544 1.00 0.23 C ATOM 0 H VAL A 29 -6.114 5.488 -1.852 1.00 0.18 H new ATOM 0 HA VAL A 29 -4.876 7.804 -0.643 1.00 0.18 H new ATOM 0 HB VAL A 29 -5.636 5.023 0.377 1.00 0.18 H new ATOM 0 HG11 VAL A 29 -5.408 5.980 2.651 1.00 0.20 H new ATOM 0 HG12 VAL A 29 -3.852 6.000 1.788 1.00 0.20 H new ATOM 0 HG13 VAL A 29 -4.798 7.498 1.951 1.00 0.20 H new ATOM 0 HG21 VAL A 29 -7.545 6.259 1.381 1.00 0.23 H new ATOM 0 HG22 VAL A 29 -6.937 7.772 0.668 1.00 0.23 H new ATOM 0 HG23 VAL A 29 -7.513 6.460 -0.387 1.00 0.23 H new ATOM 446 N PHE A 30 -3.024 5.068 -0.771 1.00 0.10 N ATOM 447 CA PHE A 30 -1.592 4.653 -0.664 1.00 0.09 C ATOM 448 C PHE A 30 -0.762 5.321 -1.763 1.00 0.10 C ATOM 449 O PHE A 30 0.374 5.697 -1.543 1.00 0.15 O ATOM 450 CB PHE A 30 -1.445 3.125 -0.786 1.00 0.10 C ATOM 451 CG PHE A 30 -1.939 2.401 0.467 1.00 0.09 C ATOM 452 CD1 PHE A 30 -1.494 2.773 1.754 1.00 0.09 C ATOM 453 CD2 PHE A 30 -2.834 1.331 0.333 1.00 0.10 C ATOM 454 CE1 PHE A 30 -1.948 2.078 2.881 1.00 0.10 C ATOM 455 CE2 PHE A 30 -3.286 0.641 1.467 1.00 0.10 C ATOM 456 CZ PHE A 30 -2.843 1.014 2.738 1.00 0.10 C ATOM 0 H PHE A 30 -3.685 4.321 -0.984 1.00 0.10 H new ATOM 0 HA PHE A 30 -1.231 4.967 0.315 1.00 0.09 H new ATOM 0 HB2 PHE A 30 -2.006 2.775 -1.652 1.00 0.10 H new ATOM 0 HB3 PHE A 30 -0.399 2.874 -0.961 1.00 0.10 H new ATOM 0 HD1 PHE A 30 -0.803 3.595 1.869 1.00 0.09 H new ATOM 0 HD2 PHE A 30 -3.177 1.037 -0.648 1.00 0.10 H new ATOM 0 HE1 PHE A 30 -1.606 2.365 3.864 1.00 0.10 H new ATOM 0 HE2 PHE A 30 -3.978 -0.181 1.357 1.00 0.10 H new ATOM 0 HZ PHE A 30 -3.192 0.481 3.610 1.00 0.10 H new ATOM 466 N LYS A 31 -1.296 5.466 -2.942 1.00 0.10 N ATOM 467 CA LYS A 31 -0.508 6.101 -4.034 1.00 0.12 C ATOM 468 C LYS A 31 -0.113 7.522 -3.629 1.00 0.13 C ATOM 469 O LYS A 31 1.002 7.950 -3.849 1.00 0.16 O ATOM 470 CB LYS A 31 -1.353 6.139 -5.310 1.00 0.13 C ATOM 471 CG LYS A 31 -0.533 6.719 -6.464 1.00 0.21 C ATOM 472 CD LYS A 31 -1.395 6.748 -7.727 1.00 0.67 C ATOM 473 CE LYS A 31 -0.544 7.191 -8.917 1.00 1.32 C ATOM 474 NZ LYS A 31 0.402 6.098 -9.280 1.00 2.07 N ATOM 0 H LYS A 31 -2.240 5.174 -3.197 1.00 0.10 H new ATOM 0 HA LYS A 31 0.397 5.521 -4.215 1.00 0.12 H new ATOM 0 HB2 LYS A 31 -1.691 5.134 -5.562 1.00 0.13 H new ATOM 0 HB3 LYS A 31 -2.245 6.744 -5.147 1.00 0.13 H new ATOM 0 HG2 LYS A 31 -0.195 7.725 -6.216 1.00 0.21 H new ATOM 0 HG3 LYS A 31 0.359 6.116 -6.632 1.00 0.21 H new ATOM 0 HD2 LYS A 31 -1.816 5.760 -7.915 1.00 0.67 H new ATOM 0 HD3 LYS A 31 -2.233 7.431 -7.592 1.00 0.67 H new ATOM 0 HE2 LYS A 31 -1.183 7.431 -9.767 1.00 1.32 H new ATOM 0 HE3 LYS A 31 0.008 8.097 -8.667 1.00 1.32 H new ATOM 0 HZ1 LYS A 31 0.746 6.245 -10.250 1.00 2.07 H new ATOM 0 HZ2 LYS A 31 1.208 6.103 -8.622 1.00 2.07 H new ATOM 0 HZ3 LYS A 31 -0.087 5.182 -9.221 1.00 2.07 H new ATOM 488 N GLN A 32 -1.013 8.259 -3.036 1.00 0.13 N ATOM 489 CA GLN A 32 -0.664 9.646 -2.623 1.00 0.16 C ATOM 490 C GLN A 32 0.349 9.578 -1.481 1.00 0.16 C ATOM 491 O GLN A 32 1.287 10.350 -1.418 1.00 0.19 O ATOM 492 CB GLN A 32 -1.924 10.373 -2.148 1.00 0.19 C ATOM 493 CG GLN A 32 -1.579 11.829 -1.820 1.00 0.28 C ATOM 494 CD GLN A 32 -2.835 12.560 -1.346 1.00 1.02 C ATOM 495 OE1 GLN A 32 -3.924 12.027 -1.412 1.00 1.84 O ATOM 496 NE2 GLN A 32 -2.729 13.774 -0.879 1.00 1.77 N ATOM 0 H GLN A 32 -1.965 7.963 -2.822 1.00 0.13 H new ATOM 0 HA GLN A 32 -0.237 10.188 -3.467 1.00 0.16 H new ATOM 0 HB2 GLN A 32 -2.692 10.335 -2.921 1.00 0.19 H new ATOM 0 HB3 GLN A 32 -2.333 9.877 -1.267 1.00 0.19 H new ATOM 0 HG2 GLN A 32 -0.811 11.866 -1.047 1.00 0.28 H new ATOM 0 HG3 GLN A 32 -1.169 12.323 -2.701 1.00 0.28 H new ATOM 0 HE21 GLN A 32 -1.814 14.221 -0.824 1.00 1.77 H new ATOM 0 HE22 GLN A 32 -3.561 14.276 -0.569 1.00 1.77 H new ATOM 505 N TYR A 33 0.162 8.657 -0.575 1.00 0.14 N ATOM 506 CA TYR A 33 1.106 8.527 0.569 1.00 0.15 C ATOM 507 C TYR A 33 2.507 8.241 0.029 1.00 0.16 C ATOM 508 O TYR A 33 3.477 8.853 0.428 1.00 0.19 O ATOM 509 CB TYR A 33 0.645 7.381 1.474 1.00 0.17 C ATOM 510 CG TYR A 33 1.564 7.264 2.669 1.00 0.19 C ATOM 511 CD1 TYR A 33 2.695 6.441 2.610 1.00 0.22 C ATOM 512 CD2 TYR A 33 1.280 7.980 3.838 1.00 0.21 C ATOM 513 CE1 TYR A 33 3.540 6.335 3.721 1.00 0.25 C ATOM 514 CE2 TYR A 33 2.125 7.874 4.947 1.00 0.24 C ATOM 515 CZ TYR A 33 3.256 7.052 4.891 1.00 0.26 C ATOM 516 OH TYR A 33 4.088 6.947 5.985 1.00 0.30 O ATOM 0 H TYR A 33 -0.607 7.987 -0.579 1.00 0.14 H new ATOM 0 HA TYR A 33 1.126 9.451 1.147 1.00 0.15 H new ATOM 0 HB2 TYR A 33 -0.378 7.559 1.807 1.00 0.17 H new ATOM 0 HB3 TYR A 33 0.640 6.445 0.915 1.00 0.17 H new ATOM 0 HD1 TYR A 33 2.915 5.889 1.708 1.00 0.22 H new ATOM 0 HD2 TYR A 33 0.407 8.615 3.883 1.00 0.21 H new ATOM 0 HE1 TYR A 33 4.412 5.700 3.676 1.00 0.25 H new ATOM 0 HE2 TYR A 33 1.904 8.427 5.848 1.00 0.24 H new ATOM 0 HH TYR A 33 3.747 7.510 6.711 1.00 0.30 H new ATOM 526 N ALA A 34 2.615 7.322 -0.888 1.00 0.15 N ATOM 527 CA ALA A 34 3.949 7.006 -1.468 1.00 0.18 C ATOM 528 C ALA A 34 4.505 8.254 -2.157 1.00 0.20 C ATOM 529 O ALA A 34 5.655 8.608 -1.993 1.00 0.25 O ATOM 530 CB ALA A 34 3.805 5.876 -2.489 1.00 0.20 C ATOM 0 H ALA A 34 1.838 6.776 -1.261 1.00 0.15 H new ATOM 0 HA ALA A 34 4.630 6.692 -0.677 1.00 0.18 H new ATOM 0 HB1 ALA A 34 4.781 5.644 -2.915 1.00 0.20 H new ATOM 0 HB2 ALA A 34 3.403 4.990 -1.997 1.00 0.20 H new ATOM 0 HB3 ALA A 34 3.128 6.188 -3.284 1.00 0.20 H new ATOM 536 N ASN A 35 3.690 8.921 -2.932 1.00 0.20 N ATOM 537 CA ASN A 35 4.159 10.146 -3.640 1.00 0.25 C ATOM 538 C ASN A 35 4.622 11.194 -2.628 1.00 0.26 C ATOM 539 O ASN A 35 5.661 11.802 -2.784 1.00 0.33 O ATOM 540 CB ASN A 35 3.012 10.723 -4.469 1.00 0.29 C ATOM 541 CG ASN A 35 3.493 11.981 -5.196 1.00 0.48 C ATOM 542 OD1 ASN A 35 3.165 13.084 -4.805 1.00 1.11 O ATOM 543 ND2 ASN A 35 4.263 11.865 -6.242 1.00 1.23 N ATOM 0 H ASN A 35 2.717 8.668 -3.105 1.00 0.20 H new ATOM 0 HA ASN A 35 4.993 9.882 -4.290 1.00 0.25 H new ATOM 0 HB2 ASN A 35 2.662 9.984 -5.190 1.00 0.29 H new ATOM 0 HB3 ASN A 35 2.167 10.963 -3.824 1.00 0.29 H new ATOM 0 HD21 ASN A 35 4.589 12.699 -6.730 1.00 1.23 H new ATOM 0 HD22 ASN A 35 4.539 10.940 -6.572 1.00 1.23 H new ATOM 550 N ASP A 36 3.858 11.421 -1.595 1.00 0.26 N ATOM 551 CA ASP A 36 4.261 12.439 -0.587 1.00 0.30 C ATOM 552 C ASP A 36 5.601 12.041 0.028 1.00 0.32 C ATOM 553 O ASP A 36 6.342 12.874 0.511 1.00 0.45 O ATOM 554 CB ASP A 36 3.198 12.524 0.509 1.00 0.38 C ATOM 555 CG ASP A 36 1.928 13.163 -0.058 1.00 0.58 C ATOM 556 OD1 ASP A 36 2.027 13.829 -1.075 1.00 1.19 O ATOM 557 OD2 ASP A 36 0.880 12.978 0.537 1.00 1.29 O ATOM 0 H ASP A 36 2.975 10.947 -1.407 1.00 0.26 H new ATOM 0 HA ASP A 36 4.358 13.411 -1.070 1.00 0.30 H new ATOM 0 HB2 ASP A 36 2.976 11.528 0.893 1.00 0.38 H new ATOM 0 HB3 ASP A 36 3.571 13.113 1.347 1.00 0.38 H new ATOM 562 N ASN A 37 5.918 10.772 0.017 1.00 0.33 N ATOM 563 CA ASN A 37 7.211 10.308 0.605 1.00 0.40 C ATOM 564 C ASN A 37 8.238 10.087 -0.510 1.00 0.42 C ATOM 565 O ASN A 37 9.308 9.562 -0.276 1.00 0.59 O ATOM 566 CB ASN A 37 6.982 8.992 1.351 1.00 0.43 C ATOM 567 CG ASN A 37 6.119 9.247 2.588 1.00 0.48 C ATOM 568 OD1 ASN A 37 6.376 10.164 3.344 1.00 0.64 O ATOM 569 ND2 ASN A 37 5.099 8.471 2.828 1.00 0.59 N ATOM 0 H ASN A 37 5.334 10.033 -0.376 1.00 0.33 H new ATOM 0 HA ASN A 37 7.586 11.064 1.295 1.00 0.40 H new ATOM 0 HB2 ASN A 37 6.493 8.271 0.696 1.00 0.43 H new ATOM 0 HB3 ASN A 37 7.938 8.558 1.645 1.00 0.43 H new ATOM 0 HD21 ASN A 37 4.517 8.633 3.650 1.00 0.59 H new ATOM 0 HD22 ASN A 37 4.883 7.702 2.194 1.00 0.59 H new ATOM 576 N GLY A 38 7.936 10.495 -1.716 1.00 0.32 N ATOM 577 CA GLY A 38 8.916 10.323 -2.829 1.00 0.38 C ATOM 578 C GLY A 38 9.169 8.835 -3.096 1.00 0.39 C ATOM 579 O GLY A 38 10.270 8.444 -3.431 1.00 0.72 O ATOM 0 H GLY A 38 7.055 10.939 -1.977 1.00 0.32 H new ATOM 0 HA2 GLY A 38 8.537 10.801 -3.732 1.00 0.38 H new ATOM 0 HA3 GLY A 38 9.854 10.818 -2.576 1.00 0.38 H new ATOM 583 N VAL A 39 8.167 8.000 -2.952 1.00 0.24 N ATOM 584 CA VAL A 39 8.350 6.531 -3.197 1.00 0.22 C ATOM 585 C VAL A 39 7.631 6.122 -4.485 1.00 0.25 C ATOM 586 O VAL A 39 6.459 6.383 -4.667 1.00 0.40 O ATOM 587 CB VAL A 39 7.766 5.749 -2.016 1.00 0.23 C ATOM 588 CG1 VAL A 39 7.757 4.246 -2.334 1.00 0.26 C ATOM 589 CG2 VAL A 39 8.628 6.002 -0.774 1.00 0.32 C ATOM 0 H VAL A 39 7.225 8.274 -2.674 1.00 0.24 H new ATOM 0 HA VAL A 39 9.413 6.311 -3.298 1.00 0.22 H new ATOM 0 HB VAL A 39 6.743 6.079 -1.833 1.00 0.23 H new ATOM 0 HG11 VAL A 39 7.340 3.698 -1.489 1.00 0.26 H new ATOM 0 HG12 VAL A 39 7.148 4.065 -3.220 1.00 0.26 H new ATOM 0 HG13 VAL A 39 8.776 3.907 -2.519 1.00 0.26 H new ATOM 0 HG21 VAL A 39 8.219 5.449 0.072 1.00 0.32 H new ATOM 0 HG22 VAL A 39 9.648 5.670 -0.966 1.00 0.32 H new ATOM 0 HG23 VAL A 39 8.630 7.067 -0.544 1.00 0.32 H new ATOM 599 N ASP A 40 8.331 5.462 -5.375 1.00 0.27 N ATOM 600 CA ASP A 40 7.711 5.002 -6.653 1.00 0.29 C ATOM 601 C ASP A 40 8.245 3.605 -6.976 1.00 0.26 C ATOM 602 O ASP A 40 9.369 3.273 -6.657 1.00 0.36 O ATOM 603 CB ASP A 40 8.082 5.965 -7.782 1.00 0.39 C ATOM 604 CG ASP A 40 7.362 7.298 -7.572 1.00 0.66 C ATOM 605 OD1 ASP A 40 6.379 7.310 -6.851 1.00 1.21 O ATOM 606 OD2 ASP A 40 7.807 8.285 -8.136 1.00 1.33 O ATOM 0 H ASP A 40 9.316 5.221 -5.268 1.00 0.27 H new ATOM 0 HA ASP A 40 6.626 4.975 -6.552 1.00 0.29 H new ATOM 0 HB2 ASP A 40 9.161 6.121 -7.802 1.00 0.39 H new ATOM 0 HB3 ASP A 40 7.804 5.537 -8.745 1.00 0.39 H new ATOM 611 N GLY A 41 7.457 2.783 -7.610 1.00 0.20 N ATOM 612 CA GLY A 41 7.943 1.417 -7.947 1.00 0.22 C ATOM 613 C GLY A 41 6.812 0.595 -8.558 1.00 0.18 C ATOM 614 O GLY A 41 5.824 1.126 -9.028 1.00 0.26 O ATOM 0 H GLY A 41 6.505 2.996 -7.907 1.00 0.20 H new ATOM 0 HA2 GLY A 41 8.776 1.481 -8.647 1.00 0.22 H new ATOM 0 HA3 GLY A 41 8.318 0.924 -7.050 1.00 0.22 H new ATOM 618 N GLU A 42 6.938 -0.705 -8.530 1.00 0.13 N ATOM 619 CA GLU A 42 5.865 -1.575 -9.082 1.00 0.15 C ATOM 620 C GLU A 42 4.827 -1.801 -7.983 1.00 0.14 C ATOM 621 O GLU A 42 5.166 -2.110 -6.857 1.00 0.18 O ATOM 622 CB GLU A 42 6.463 -2.918 -9.502 1.00 0.21 C ATOM 623 CG GLU A 42 7.386 -2.722 -10.706 1.00 0.31 C ATOM 624 CD GLU A 42 6.557 -2.325 -11.930 1.00 1.28 C ATOM 625 OE1 GLU A 42 5.671 -3.082 -12.291 1.00 2.07 O ATOM 626 OE2 GLU A 42 6.823 -1.272 -12.484 1.00 1.98 O ATOM 0 H GLU A 42 7.742 -1.202 -8.146 1.00 0.13 H new ATOM 0 HA GLU A 42 5.403 -1.105 -9.950 1.00 0.15 H new ATOM 0 HB2 GLU A 42 7.020 -3.353 -8.672 1.00 0.21 H new ATOM 0 HB3 GLU A 42 5.666 -3.618 -9.753 1.00 0.21 H new ATOM 0 HG2 GLU A 42 8.125 -1.950 -10.489 1.00 0.31 H new ATOM 0 HG3 GLU A 42 7.936 -3.641 -10.909 1.00 0.31 H new ATOM 633 N TRP A 43 3.567 -1.636 -8.288 1.00 0.13 N ATOM 634 CA TRP A 43 2.504 -1.823 -7.251 1.00 0.11 C ATOM 635 C TRP A 43 1.822 -3.180 -7.416 1.00 0.11 C ATOM 636 O TRP A 43 1.523 -3.608 -8.513 1.00 0.13 O ATOM 637 CB TRP A 43 1.460 -0.718 -7.408 1.00 0.12 C ATOM 638 CG TRP A 43 2.034 0.577 -6.936 1.00 0.12 C ATOM 639 CD1 TRP A 43 2.835 1.387 -7.664 1.00 0.13 C ATOM 640 CD2 TRP A 43 1.865 1.219 -5.642 1.00 0.12 C ATOM 641 NE1 TRP A 43 3.164 2.492 -6.898 1.00 0.13 N ATOM 642 CE2 TRP A 43 2.589 2.433 -5.642 1.00 0.12 C ATOM 643 CE3 TRP A 43 1.157 0.867 -4.482 1.00 0.11 C ATOM 644 CZ2 TRP A 43 2.610 3.269 -4.525 1.00 0.12 C ATOM 645 CZ3 TRP A 43 1.174 1.704 -3.357 1.00 0.11 C ATOM 646 CH2 TRP A 43 1.898 2.903 -3.377 1.00 0.12 C ATOM 0 H TRP A 43 3.225 -1.379 -9.214 1.00 0.13 H new ATOM 0 HA TRP A 43 2.962 -1.779 -6.263 1.00 0.11 H new ATOM 0 HB2 TRP A 43 1.156 -0.635 -8.452 1.00 0.12 H new ATOM 0 HB3 TRP A 43 0.566 -0.963 -6.834 1.00 0.12 H new ATOM 0 HD1 TRP A 43 3.164 1.202 -8.676 1.00 0.13 H new ATOM 0 HE1 TRP A 43 3.758 3.256 -7.221 1.00 0.13 H new ATOM 0 HE3 TRP A 43 0.595 -0.055 -4.456 1.00 0.11 H new ATOM 0 HZ2 TRP A 43 3.171 4.191 -4.546 1.00 0.12 H new ATOM 0 HZ3 TRP A 43 0.626 1.423 -2.470 1.00 0.11 H new ATOM 0 HH2 TRP A 43 1.907 3.544 -2.508 1.00 0.12 H new ATOM 657 N THR A 44 1.558 -3.850 -6.322 1.00 0.10 N ATOM 658 CA THR A 44 0.874 -5.181 -6.384 1.00 0.10 C ATOM 659 C THR A 44 -0.199 -5.231 -5.292 1.00 0.11 C ATOM 660 O THR A 44 -0.072 -4.597 -4.264 1.00 0.22 O ATOM 661 CB THR A 44 1.894 -6.297 -6.151 1.00 0.12 C ATOM 662 OG1 THR A 44 2.491 -6.131 -4.872 1.00 0.22 O ATOM 663 CG2 THR A 44 2.973 -6.240 -7.234 1.00 0.22 C ATOM 0 H THR A 44 1.788 -3.530 -5.381 1.00 0.10 H new ATOM 0 HA THR A 44 0.417 -5.318 -7.364 1.00 0.10 H new ATOM 0 HB THR A 44 1.392 -7.264 -6.194 1.00 0.12 H new ATOM 0 HG1 THR A 44 2.805 -5.208 -4.775 1.00 0.22 H new ATOM 0 HG21 THR A 44 3.699 -7.036 -7.067 1.00 0.22 H new ATOM 0 HG22 THR A 44 2.513 -6.369 -8.214 1.00 0.22 H new ATOM 0 HG23 THR A 44 3.477 -5.275 -7.195 1.00 0.22 H new ATOM 671 N TYR A 45 -1.263 -5.967 -5.515 1.00 0.09 N ATOM 672 CA TYR A 45 -2.363 -6.045 -4.497 1.00 0.09 C ATOM 673 C TYR A 45 -2.797 -7.499 -4.293 1.00 0.10 C ATOM 674 O TYR A 45 -2.949 -8.254 -5.233 1.00 0.10 O ATOM 675 CB TYR A 45 -3.562 -5.219 -4.986 1.00 0.10 C ATOM 676 CG TYR A 45 -4.763 -5.484 -4.100 1.00 0.10 C ATOM 677 CD1 TYR A 45 -4.792 -4.979 -2.796 1.00 0.10 C ATOM 678 CD2 TYR A 45 -5.836 -6.245 -4.579 1.00 0.10 C ATOM 679 CE1 TYR A 45 -5.894 -5.232 -1.972 1.00 0.11 C ATOM 680 CE2 TYR A 45 -6.938 -6.500 -3.754 1.00 0.11 C ATOM 681 CZ TYR A 45 -6.967 -5.992 -2.451 1.00 0.11 C ATOM 682 OH TYR A 45 -8.053 -6.244 -1.638 1.00 0.12 O ATOM 0 H TYR A 45 -1.418 -6.518 -6.359 1.00 0.09 H new ATOM 0 HA TYR A 45 -1.999 -5.650 -3.549 1.00 0.09 H new ATOM 0 HB2 TYR A 45 -3.315 -4.158 -4.971 1.00 0.10 H new ATOM 0 HB3 TYR A 45 -3.796 -5.477 -6.019 1.00 0.10 H new ATOM 0 HD1 TYR A 45 -3.964 -4.394 -2.425 1.00 0.10 H new ATOM 0 HD2 TYR A 45 -5.814 -6.636 -5.586 1.00 0.10 H new ATOM 0 HE1 TYR A 45 -5.917 -4.841 -0.966 1.00 0.11 H new ATOM 0 HE2 TYR A 45 -7.765 -7.088 -4.123 1.00 0.11 H new ATOM 0 HH TYR A 45 -8.708 -6.785 -2.126 1.00 0.12 H new ATOM 692 N ASP A 46 -3.015 -7.880 -3.056 1.00 0.10 N ATOM 693 CA ASP A 46 -3.465 -9.275 -2.743 1.00 0.12 C ATOM 694 C ASP A 46 -4.867 -9.216 -2.126 1.00 0.13 C ATOM 695 O ASP A 46 -5.046 -8.762 -1.013 1.00 0.19 O ATOM 696 CB ASP A 46 -2.498 -9.909 -1.742 1.00 0.13 C ATOM 697 CG ASP A 46 -2.817 -11.399 -1.602 1.00 0.17 C ATOM 698 OD1 ASP A 46 -3.923 -11.782 -1.945 1.00 0.24 O ATOM 699 OD2 ASP A 46 -1.950 -12.130 -1.154 1.00 0.21 O ATOM 0 H ASP A 46 -2.899 -7.277 -2.241 1.00 0.10 H new ATOM 0 HA ASP A 46 -3.484 -9.871 -3.655 1.00 0.12 H new ATOM 0 HB2 ASP A 46 -1.470 -9.776 -2.078 1.00 0.13 H new ATOM 0 HB3 ASP A 46 -2.583 -9.415 -0.774 1.00 0.13 H new ATOM 704 N ASP A 47 -5.860 -9.667 -2.841 1.00 0.17 N ATOM 705 CA ASP A 47 -7.252 -9.637 -2.306 1.00 0.20 C ATOM 706 C ASP A 47 -7.396 -10.612 -1.134 1.00 0.22 C ATOM 707 O ASP A 47 -8.202 -10.415 -0.247 1.00 0.31 O ATOM 708 CB ASP A 47 -8.232 -10.034 -3.412 1.00 0.26 C ATOM 709 CG ASP A 47 -9.662 -9.735 -2.956 1.00 0.43 C ATOM 710 OD1 ASP A 47 -10.065 -10.275 -1.939 1.00 1.14 O ATOM 711 OD2 ASP A 47 -10.330 -8.970 -3.631 1.00 1.16 O ATOM 0 H ASP A 47 -5.767 -10.058 -3.779 1.00 0.17 H new ATOM 0 HA ASP A 47 -7.471 -8.628 -1.958 1.00 0.20 H new ATOM 0 HB2 ASP A 47 -8.008 -9.484 -4.326 1.00 0.26 H new ATOM 0 HB3 ASP A 47 -8.126 -11.094 -3.643 1.00 0.26 H new ATOM 716 N ALA A 48 -6.630 -11.667 -1.129 1.00 0.21 N ATOM 717 CA ALA A 48 -6.733 -12.661 -0.022 1.00 0.23 C ATOM 718 C ALA A 48 -6.321 -12.022 1.306 1.00 0.22 C ATOM 719 O ALA A 48 -6.917 -12.273 2.334 1.00 0.30 O ATOM 720 CB ALA A 48 -5.807 -13.842 -0.319 1.00 0.29 C ATOM 0 H ALA A 48 -5.936 -11.885 -1.844 1.00 0.21 H new ATOM 0 HA ALA A 48 -7.765 -13.003 0.053 1.00 0.23 H new ATOM 0 HB1 ALA A 48 -5.878 -14.572 0.487 1.00 0.29 H new ATOM 0 HB2 ALA A 48 -6.103 -14.309 -1.258 1.00 0.29 H new ATOM 0 HB3 ALA A 48 -4.779 -13.488 -0.398 1.00 0.29 H new ATOM 726 N THR A 49 -5.297 -11.208 1.289 1.00 0.19 N ATOM 727 CA THR A 49 -4.820 -10.555 2.552 1.00 0.21 C ATOM 728 C THR A 49 -5.146 -9.061 2.530 1.00 0.18 C ATOM 729 O THR A 49 -4.836 -8.341 3.458 1.00 0.20 O ATOM 730 CB THR A 49 -3.305 -10.736 2.665 1.00 0.26 C ATOM 731 OG1 THR A 49 -2.656 -9.832 1.781 1.00 0.38 O ATOM 732 CG2 THR A 49 -2.934 -12.171 2.291 1.00 0.42 C ATOM 0 H THR A 49 -4.766 -10.965 0.453 1.00 0.19 H new ATOM 0 HA THR A 49 -5.320 -11.016 3.404 1.00 0.21 H new ATOM 0 HB THR A 49 -2.988 -10.535 3.689 1.00 0.26 H new ATOM 0 HG1 THR A 49 -1.702 -10.050 1.732 1.00 0.38 H new ATOM 0 HG21 THR A 49 -1.855 -12.300 2.371 1.00 0.42 H new ATOM 0 HG22 THR A 49 -3.434 -12.864 2.967 1.00 0.42 H new ATOM 0 HG23 THR A 49 -3.248 -12.373 1.267 1.00 0.42 H new ATOM 740 N LYS A 50 -5.760 -8.578 1.484 1.00 0.15 N ATOM 741 CA LYS A 50 -6.085 -7.124 1.430 1.00 0.14 C ATOM 742 C LYS A 50 -4.823 -6.330 1.765 1.00 0.13 C ATOM 743 O LYS A 50 -4.859 -5.369 2.508 1.00 0.16 O ATOM 744 CB LYS A 50 -7.174 -6.800 2.449 1.00 0.18 C ATOM 745 CG LYS A 50 -8.468 -7.508 2.050 1.00 0.29 C ATOM 746 CD LYS A 50 -9.582 -7.142 3.038 1.00 0.81 C ATOM 747 CE LYS A 50 -9.261 -7.687 4.438 1.00 1.46 C ATOM 748 NZ LYS A 50 -8.423 -6.699 5.176 1.00 2.16 N ATOM 0 H LYS A 50 -6.049 -9.122 0.671 1.00 0.15 H new ATOM 0 HA LYS A 50 -6.441 -6.861 0.434 1.00 0.14 H new ATOM 0 HB2 LYS A 50 -6.863 -7.119 3.444 1.00 0.18 H new ATOM 0 HB3 LYS A 50 -7.335 -5.723 2.496 1.00 0.18 H new ATOM 0 HG2 LYS A 50 -8.756 -7.219 1.039 1.00 0.29 H new ATOM 0 HG3 LYS A 50 -8.316 -8.587 2.042 1.00 0.29 H new ATOM 0 HD2 LYS A 50 -9.697 -6.059 3.081 1.00 0.81 H new ATOM 0 HD3 LYS A 50 -10.532 -7.550 2.692 1.00 0.81 H new ATOM 0 HE2 LYS A 50 -10.184 -7.878 4.986 1.00 1.46 H new ATOM 0 HE3 LYS A 50 -8.735 -8.638 4.358 1.00 1.46 H new ATOM 0 HZ1 LYS A 50 -7.463 -7.080 5.298 1.00 2.16 H new ATOM 0 HZ2 LYS A 50 -8.377 -5.811 4.636 1.00 2.16 H new ATOM 0 HZ3 LYS A 50 -8.844 -6.515 6.109 1.00 2.16 H new ATOM 762 N THR A 51 -3.707 -6.750 1.232 1.00 0.11 N ATOM 763 CA THR A 51 -2.411 -6.059 1.519 1.00 0.11 C ATOM 764 C THR A 51 -1.813 -5.510 0.232 1.00 0.09 C ATOM 765 O THR A 51 -1.660 -6.209 -0.751 1.00 0.09 O ATOM 766 CB THR A 51 -1.430 -7.062 2.133 1.00 0.13 C ATOM 767 OG1 THR A 51 -1.948 -7.535 3.368 1.00 0.28 O ATOM 768 CG2 THR A 51 -0.078 -6.384 2.362 1.00 0.23 C ATOM 0 H THR A 51 -3.635 -7.550 0.603 1.00 0.11 H new ATOM 0 HA THR A 51 -2.593 -5.237 2.211 1.00 0.11 H new ATOM 0 HB THR A 51 -1.296 -7.903 1.453 1.00 0.13 H new ATOM 0 HG1 THR A 51 -2.354 -8.417 3.236 1.00 0.28 H new ATOM 0 HG21 THR A 51 0.618 -7.100 2.799 1.00 0.23 H new ATOM 0 HG22 THR A 51 0.317 -6.028 1.410 1.00 0.23 H new ATOM 0 HG23 THR A 51 -0.204 -5.540 3.040 1.00 0.23 H new ATOM 776 N PHE A 52 -1.436 -4.262 0.247 1.00 0.07 N ATOM 777 CA PHE A 52 -0.800 -3.644 -0.950 1.00 0.07 C ATOM 778 C PHE A 52 0.705 -3.657 -0.710 1.00 0.07 C ATOM 779 O PHE A 52 1.153 -3.395 0.385 1.00 0.09 O ATOM 780 CB PHE A 52 -1.267 -2.187 -1.087 1.00 0.07 C ATOM 781 CG PHE A 52 -2.601 -2.118 -1.784 1.00 0.07 C ATOM 782 CD1 PHE A 52 -3.786 -2.186 -1.045 1.00 0.08 C ATOM 783 CD2 PHE A 52 -2.649 -1.966 -3.175 1.00 0.08 C ATOM 784 CE1 PHE A 52 -5.021 -2.105 -1.698 1.00 0.09 C ATOM 785 CE2 PHE A 52 -3.883 -1.880 -3.827 1.00 0.09 C ATOM 786 CZ PHE A 52 -5.069 -1.950 -3.089 1.00 0.09 C ATOM 0 H PHE A 52 -1.543 -3.637 1.046 1.00 0.07 H new ATOM 0 HA PHE A 52 -1.066 -4.189 -1.855 1.00 0.07 H new ATOM 0 HB2 PHE A 52 -1.343 -1.730 -0.100 1.00 0.07 H new ATOM 0 HB3 PHE A 52 -0.528 -1.614 -1.648 1.00 0.07 H new ATOM 0 HD1 PHE A 52 -3.748 -2.301 0.028 1.00 0.08 H new ATOM 0 HD2 PHE A 52 -1.733 -1.915 -3.744 1.00 0.08 H new ATOM 0 HE1 PHE A 52 -5.937 -2.162 -1.129 1.00 0.09 H new ATOM 0 HE2 PHE A 52 -3.920 -1.760 -4.900 1.00 0.09 H new ATOM 0 HZ PHE A 52 -6.022 -1.884 -3.592 1.00 0.09 H new ATOM 796 N THR A 53 1.499 -3.951 -1.704 1.00 0.07 N ATOM 797 CA THR A 53 2.978 -3.962 -1.506 1.00 0.08 C ATOM 798 C THR A 53 3.622 -3.175 -2.639 1.00 0.09 C ATOM 799 O THR A 53 3.305 -3.367 -3.796 1.00 0.13 O ATOM 800 CB THR A 53 3.492 -5.401 -1.524 1.00 0.10 C ATOM 801 OG1 THR A 53 2.936 -6.115 -0.427 1.00 0.14 O ATOM 802 CG2 THR A 53 5.018 -5.397 -1.416 1.00 0.12 C ATOM 0 H THR A 53 1.187 -4.185 -2.647 1.00 0.07 H new ATOM 0 HA THR A 53 3.228 -3.511 -0.546 1.00 0.08 H new ATOM 0 HB THR A 53 3.197 -5.884 -2.456 1.00 0.10 H new ATOM 0 HG1 THR A 53 3.263 -7.039 -0.438 1.00 0.14 H new ATOM 0 HG21 THR A 53 5.386 -6.423 -1.429 1.00 0.12 H new ATOM 0 HG22 THR A 53 5.441 -4.849 -2.258 1.00 0.12 H new ATOM 0 HG23 THR A 53 5.316 -4.916 -0.484 1.00 0.12 H new ATOM 810 N VAL A 54 4.529 -2.299 -2.308 1.00 0.09 N ATOM 811 CA VAL A 54 5.222 -1.487 -3.354 1.00 0.10 C ATOM 812 C VAL A 54 6.727 -1.737 -3.239 1.00 0.11 C ATOM 813 O VAL A 54 7.292 -1.658 -2.165 1.00 0.11 O ATOM 814 CB VAL A 54 4.910 0.004 -3.141 1.00 0.10 C ATOM 815 CG1 VAL A 54 5.699 0.552 -1.947 1.00 0.12 C ATOM 816 CG2 VAL A 54 5.282 0.784 -4.405 1.00 0.12 C ATOM 0 H VAL A 54 4.824 -2.107 -1.351 1.00 0.09 H new ATOM 0 HA VAL A 54 4.877 -1.773 -4.348 1.00 0.10 H new ATOM 0 HB VAL A 54 3.845 0.117 -2.936 1.00 0.10 H new ATOM 0 HG11 VAL A 54 5.466 1.608 -1.811 1.00 0.12 H new ATOM 0 HG12 VAL A 54 5.426 0.001 -1.047 1.00 0.12 H new ATOM 0 HG13 VAL A 54 6.767 0.437 -2.133 1.00 0.12 H new ATOM 0 HG21 VAL A 54 5.062 1.841 -4.258 1.00 0.12 H new ATOM 0 HG22 VAL A 54 6.345 0.659 -4.610 1.00 0.12 H new ATOM 0 HG23 VAL A 54 4.704 0.407 -5.249 1.00 0.12 H new ATOM 826 N THR A 55 7.377 -2.043 -4.333 1.00 0.12 N ATOM 827 CA THR A 55 8.850 -2.310 -4.297 1.00 0.14 C ATOM 828 C THR A 55 9.573 -1.302 -5.187 1.00 0.14 C ATOM 829 O THR A 55 9.242 -1.123 -6.342 1.00 0.18 O ATOM 830 CB THR A 55 9.115 -3.725 -4.816 1.00 0.18 C ATOM 831 OG1 THR A 55 8.442 -4.665 -3.990 1.00 0.29 O ATOM 832 CG2 THR A 55 10.618 -4.007 -4.798 1.00 0.21 C ATOM 0 H THR A 55 6.949 -2.120 -5.256 1.00 0.12 H new ATOM 0 HA THR A 55 9.214 -2.217 -3.274 1.00 0.14 H new ATOM 0 HB THR A 55 8.747 -3.811 -5.838 1.00 0.18 H new ATOM 0 HG1 THR A 55 8.610 -5.572 -4.322 1.00 0.29 H new ATOM 0 HG21 THR A 55 10.803 -5.015 -5.168 1.00 0.21 H new ATOM 0 HG22 THR A 55 11.131 -3.287 -5.435 1.00 0.21 H new ATOM 0 HG23 THR A 55 10.992 -3.920 -3.778 1.00 0.21 H new ATOM 840 N GLU A 56 10.549 -0.628 -4.644 1.00 0.13 N ATOM 841 CA GLU A 56 11.294 0.393 -5.434 1.00 0.15 C ATOM 842 C GLU A 56 12.370 -0.292 -6.277 1.00 0.18 C ATOM 843 O GLU A 56 12.813 -1.359 -5.886 1.00 1.12 O ATOM 844 CB GLU A 56 11.963 1.374 -4.468 1.00 0.18 C ATOM 845 CG GLU A 56 10.897 2.097 -3.642 1.00 0.22 C ATOM 846 CD GLU A 56 11.581 3.069 -2.678 1.00 1.20 C ATOM 847 OE1 GLU A 56 12.796 3.009 -2.573 1.00 1.95 O ATOM 848 OE2 GLU A 56 10.883 3.857 -2.063 1.00 1.84 O ATOM 849 OXT GLU A 56 12.734 0.264 -7.301 1.00 1.10 O ATOM 0 H GLU A 56 10.865 -0.741 -3.681 1.00 0.13 H new ATOM 0 HA GLU A 56 10.604 0.923 -6.091 1.00 0.15 H new ATOM 0 HB2 GLU A 56 12.647 0.840 -3.808 1.00 0.18 H new ATOM 0 HB3 GLU A 56 12.558 2.098 -5.025 1.00 0.18 H new ATOM 0 HG2 GLU A 56 10.215 2.637 -4.299 1.00 0.22 H new ATOM 0 HG3 GLU A 56 10.299 1.375 -3.086 1.00 0.22 H new TER 856 GLU A 56