USER MOD reduce.3.24.130724 H: found=0, std=0, add=419, rem=0, adj=19 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 4 LYS NZ :NH3+ -123:sc= -0.878 (180deg=-3.17!) USER MOD Set 1.2: A 49 THR OG1 : rot 180:sc= -0.437 USER MOD Set 1.3: A 51 THR OG1 : rot 53:sc= 0.625 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 156:sc= -0.181 (180deg=-1.15) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 3 TYR OH : rot 120:sc= -3.97! USER MOD Single : A 8 ASN : amide:sc= -0.842 X(o=-0.84,f=-0.55) USER MOD Single : A 10 LYS NZ :NH3+ -162:sc= -0.15 (180deg=-0.888) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot -93:sc= -0.256 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 83:sc= 0.955 USER MOD Single : A 28 LYS NZ :NH3+ -167:sc= -0.0116 (180deg=-0.215) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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= -0.405 K(o=-0.4,f=-1.7!) USER MOD Single : A 37 ASN : amide:sc= -2.53! C(o=-2.5!,f=-4.1!) USER MOD Single : A 44 THR OG1 : rot -49:sc= -0.507 USER MOD Single : A 45 TYR OH : rot 180:sc= -0.0109 USER MOD Single : A 50 LYS NZ :NH3+ -153:sc= -0.216 (180deg=-0.87) 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 -12.613 -4.313 6.339 1.00 1.26 N ATOM 2 CA MET A 1 -12.225 -3.509 5.146 1.00 0.43 C ATOM 3 C MET A 1 -10.896 -2.803 5.420 1.00 0.41 C ATOM 4 O MET A 1 -10.638 -1.725 4.922 1.00 0.68 O ATOM 5 CB MET A 1 -13.308 -2.466 4.859 1.00 1.24 C ATOM 6 CG MET A 1 -13.414 -1.498 6.040 1.00 1.63 C ATOM 7 SD MET A 1 -14.855 -0.426 5.819 1.00 2.41 S ATOM 8 CE MET A 1 -14.398 0.818 7.051 1.00 2.91 C ATOM 0 H1 MET A 1 -13.643 -4.455 6.342 1.00 1.26 H new ATOM 0 H2 MET A 1 -12.137 -5.237 6.305 1.00 1.26 H new ATOM 0 H3 MET A 1 -12.330 -3.809 7.204 1.00 1.26 H new ATOM 0 HA MET A 1 -12.117 -4.166 4.283 1.00 0.43 H new ATOM 0 HB2 MET A 1 -13.068 -1.919 3.948 1.00 1.24 H new ATOM 0 HB3 MET A 1 -14.266 -2.958 4.692 1.00 1.24 H new ATOM 0 HG2 MET A 1 -13.502 -2.055 6.973 1.00 1.63 H new ATOM 0 HG3 MET A 1 -12.508 -0.896 6.112 1.00 1.63 H new ATOM 0 HE1 MET A 1 -15.163 1.594 7.086 1.00 2.91 H new ATOM 0 HE2 MET A 1 -14.315 0.347 8.030 1.00 2.91 H new ATOM 0 HE3 MET A 1 -13.441 1.264 6.780 1.00 2.91 H new ATOM 20 N THR A 2 -10.052 -3.405 6.213 1.00 0.23 N ATOM 21 CA THR A 2 -8.735 -2.777 6.529 1.00 0.19 C ATOM 22 C THR A 2 -7.693 -3.215 5.500 1.00 0.15 C ATOM 23 O THR A 2 -7.608 -4.374 5.145 1.00 0.20 O ATOM 24 CB THR A 2 -8.280 -3.209 7.924 1.00 0.20 C ATOM 25 OG1 THR A 2 -9.335 -2.993 8.852 1.00 0.31 O ATOM 26 CG2 THR A 2 -7.058 -2.386 8.336 1.00 0.23 C ATOM 0 H THR A 2 -10.217 -4.308 6.658 1.00 0.23 H new ATOM 0 HA THR A 2 -8.841 -1.693 6.499 1.00 0.19 H new ATOM 0 HB THR A 2 -8.018 -4.267 7.913 1.00 0.20 H new ATOM 0 HG1 THR A 2 -9.046 -3.271 9.746 1.00 0.31 H new ATOM 0 HG21 THR A 2 -6.732 -2.692 9.330 1.00 0.23 H new ATOM 0 HG22 THR A 2 -6.251 -2.551 7.622 1.00 0.23 H new ATOM 0 HG23 THR A 2 -7.320 -1.328 8.350 1.00 0.23 H new ATOM 34 N TYR A 3 -6.891 -2.292 5.026 1.00 0.10 N ATOM 35 CA TYR A 3 -5.835 -2.628 4.022 1.00 0.08 C ATOM 36 C TYR A 3 -4.465 -2.407 4.660 1.00 0.09 C ATOM 37 O TYR A 3 -4.271 -1.476 5.416 1.00 0.18 O ATOM 38 CB TYR A 3 -5.981 -1.713 2.804 1.00 0.08 C ATOM 39 CG TYR A 3 -7.263 -2.048 2.083 1.00 0.09 C ATOM 40 CD1 TYR A 3 -7.268 -3.044 1.104 1.00 0.11 C ATOM 41 CD2 TYR A 3 -8.446 -1.370 2.397 1.00 0.12 C ATOM 42 CE1 TYR A 3 -8.454 -3.363 0.434 1.00 0.14 C ATOM 43 CE2 TYR A 3 -9.634 -1.688 1.729 1.00 0.15 C ATOM 44 CZ TYR A 3 -9.638 -2.685 0.745 1.00 0.15 C ATOM 45 OH TYR A 3 -10.808 -3.000 0.086 1.00 0.19 O ATOM 0 H TYR A 3 -6.924 -1.309 5.296 1.00 0.10 H new ATOM 0 HA TYR A 3 -5.937 -3.667 3.707 1.00 0.08 H new ATOM 0 HB2 TYR A 3 -5.988 -0.669 3.117 1.00 0.08 H new ATOM 0 HB3 TYR A 3 -5.130 -1.839 2.135 1.00 0.08 H new ATOM 0 HD1 TYR A 3 -6.355 -3.569 0.864 1.00 0.11 H new ATOM 0 HD2 TYR A 3 -8.442 -0.601 3.155 1.00 0.12 H new ATOM 0 HE1 TYR A 3 -8.456 -4.133 -0.324 1.00 0.14 H new ATOM 0 HE2 TYR A 3 -10.547 -1.165 1.972 1.00 0.15 H new ATOM 0 HH TYR A 3 -11.477 -3.304 0.734 1.00 0.19 H new ATOM 55 N LYS A 4 -3.513 -3.258 4.367 1.00 0.10 N ATOM 56 CA LYS A 4 -2.144 -3.122 4.951 1.00 0.10 C ATOM 57 C LYS A 4 -1.162 -2.794 3.828 1.00 0.10 C ATOM 58 O LYS A 4 -1.258 -3.330 2.743 1.00 0.11 O ATOM 59 CB LYS A 4 -1.755 -4.449 5.607 1.00 0.12 C ATOM 60 CG LYS A 4 -0.360 -4.337 6.217 1.00 0.23 C ATOM 61 CD LYS A 4 -0.083 -5.567 7.089 1.00 0.45 C ATOM 62 CE LYS A 4 -0.149 -6.847 6.243 1.00 1.22 C ATOM 63 NZ LYS A 4 -1.556 -7.337 6.194 1.00 1.98 N ATOM 0 H LYS A 4 -3.629 -4.053 3.738 1.00 0.10 H new ATOM 0 HA LYS A 4 -2.124 -2.327 5.697 1.00 0.10 H new ATOM 0 HB2 LYS A 4 -2.479 -4.709 6.379 1.00 0.12 H new ATOM 0 HB3 LYS A 4 -1.775 -5.250 4.868 1.00 0.12 H new ATOM 0 HG2 LYS A 4 0.388 -4.261 5.428 1.00 0.23 H new ATOM 0 HG3 LYS A 4 -0.285 -3.429 6.816 1.00 0.23 H new ATOM 0 HD2 LYS A 4 0.900 -5.479 7.552 1.00 0.45 H new ATOM 0 HD3 LYS A 4 -0.812 -5.620 7.898 1.00 0.45 H new ATOM 0 HE2 LYS A 4 0.214 -6.648 5.234 1.00 1.22 H new ATOM 0 HE3 LYS A 4 0.499 -7.612 6.670 1.00 1.22 H new ATOM 0 HZ1 LYS A 4 -1.596 -8.313 6.551 1.00 1.98 H new ATOM 0 HZ2 LYS A 4 -2.157 -6.727 6.785 1.00 1.98 H new ATOM 0 HZ3 LYS A 4 -1.898 -7.313 5.212 1.00 1.98 H new ATOM 77 N LEU A 5 -0.217 -1.915 4.075 1.00 0.11 N ATOM 78 CA LEU A 5 0.780 -1.543 3.021 1.00 0.11 C ATOM 79 C LEU A 5 2.186 -1.877 3.509 1.00 0.11 C ATOM 80 O LEU A 5 2.595 -1.472 4.580 1.00 0.12 O ATOM 81 CB LEU A 5 0.686 -0.035 2.734 1.00 0.11 C ATOM 82 CG LEU A 5 1.814 0.405 1.779 1.00 0.13 C ATOM 83 CD1 LEU A 5 1.729 -0.386 0.466 1.00 0.13 C ATOM 84 CD2 LEU A 5 1.668 1.904 1.480 1.00 0.13 C ATOM 0 H LEU A 5 -0.094 -1.437 4.968 1.00 0.11 H new ATOM 0 HA LEU A 5 0.568 -2.102 2.110 1.00 0.11 H new ATOM 0 HB2 LEU A 5 -0.283 0.197 2.293 1.00 0.11 H new ATOM 0 HB3 LEU A 5 0.753 0.524 3.668 1.00 0.11 H new ATOM 0 HG LEU A 5 2.778 0.213 2.250 1.00 0.13 H new ATOM 0 HD11 LEU A 5 2.529 -0.069 -0.202 1.00 0.13 H new ATOM 0 HD12 LEU A 5 1.832 -1.451 0.675 1.00 0.13 H new ATOM 0 HD13 LEU A 5 0.765 -0.201 -0.009 1.00 0.13 H new ATOM 0 HD21 LEU A 5 2.464 2.220 0.805 1.00 0.13 H new ATOM 0 HD22 LEU A 5 0.701 2.089 1.013 1.00 0.13 H new ATOM 0 HD23 LEU A 5 1.736 2.469 2.410 1.00 0.13 H new ATOM 96 N ILE A 6 2.942 -2.588 2.715 1.00 0.11 N ATOM 97 CA ILE A 6 4.344 -2.930 3.095 1.00 0.13 C ATOM 98 C ILE A 6 5.266 -2.042 2.265 1.00 0.10 C ATOM 99 O ILE A 6 5.204 -2.041 1.051 1.00 0.10 O ATOM 100 CB ILE A 6 4.609 -4.403 2.767 1.00 0.16 C ATOM 101 CG1 ILE A 6 3.634 -5.280 3.555 1.00 0.30 C ATOM 102 CG2 ILE A 6 6.046 -4.767 3.152 1.00 0.36 C ATOM 103 CD1 ILE A 6 3.722 -6.723 3.050 1.00 0.33 C ATOM 0 H ILE A 6 2.644 -2.950 1.809 1.00 0.11 H new ATOM 0 HA ILE A 6 4.515 -2.772 4.160 1.00 0.13 H new ATOM 0 HB ILE A 6 4.469 -4.567 1.698 1.00 0.16 H new ATOM 0 HG12 ILE A 6 3.871 -5.241 4.618 1.00 0.30 H new ATOM 0 HG13 ILE A 6 2.617 -4.905 3.441 1.00 0.30 H new ATOM 0 HG21 ILE A 6 6.231 -5.815 2.917 1.00 0.36 H new ATOM 0 HG22 ILE A 6 6.742 -4.142 2.593 1.00 0.36 H new ATOM 0 HG23 ILE A 6 6.189 -4.604 4.220 1.00 0.36 H new ATOM 0 HD11 ILE A 6 3.027 -7.348 3.611 1.00 0.33 H new ATOM 0 HD12 ILE A 6 3.464 -6.754 1.991 1.00 0.33 H new ATOM 0 HD13 ILE A 6 4.737 -7.095 3.187 1.00 0.33 H new ATOM 115 N LEU A 7 6.106 -1.265 2.900 1.00 0.11 N ATOM 116 CA LEU A 7 7.011 -0.350 2.139 1.00 0.12 C ATOM 117 C LEU A 7 8.424 -0.926 2.087 1.00 0.11 C ATOM 118 O LEU A 7 9.091 -1.042 3.097 1.00 0.14 O ATOM 119 CB LEU A 7 7.062 1.000 2.860 1.00 0.16 C ATOM 120 CG LEU A 7 5.707 1.712 2.751 1.00 0.17 C ATOM 121 CD1 LEU A 7 5.696 2.912 3.703 1.00 0.25 C ATOM 122 CD2 LEU A 7 5.461 2.197 1.309 1.00 0.25 C ATOM 0 H LEU A 7 6.205 -1.224 3.914 1.00 0.11 H new ATOM 0 HA LEU A 7 6.632 -0.234 1.124 1.00 0.12 H new ATOM 0 HB2 LEU A 7 7.319 0.851 3.909 1.00 0.16 H new ATOM 0 HB3 LEU A 7 7.844 1.623 2.426 1.00 0.16 H new ATOM 0 HG LEU A 7 4.916 1.012 3.020 1.00 0.17 H new ATOM 0 HD11 LEU A 7 4.736 3.424 3.632 1.00 0.25 H new ATOM 0 HD12 LEU A 7 5.848 2.567 4.726 1.00 0.25 H new ATOM 0 HD13 LEU A 7 6.496 3.601 3.430 1.00 0.25 H new ATOM 0 HD21 LEU A 7 4.495 2.699 1.254 1.00 0.25 H new ATOM 0 HD22 LEU A 7 6.249 2.893 1.020 1.00 0.25 H new ATOM 0 HD23 LEU A 7 5.465 1.343 0.632 1.00 0.25 H new ATOM 134 N ASN A 8 8.898 -1.263 0.913 1.00 0.10 N ATOM 135 CA ASN A 8 10.284 -1.805 0.768 1.00 0.11 C ATOM 136 C ASN A 8 11.070 -0.847 -0.129 1.00 0.12 C ATOM 137 O ASN A 8 11.375 -1.151 -1.266 1.00 0.14 O ATOM 138 CB ASN A 8 10.224 -3.184 0.111 1.00 0.12 C ATOM 139 CG ASN A 8 11.635 -3.764 0.012 1.00 0.15 C ATOM 140 OD1 ASN A 8 12.387 -3.724 0.966 1.00 0.18 O ATOM 141 ND2 ASN A 8 12.031 -4.304 -1.108 1.00 0.17 N ATOM 0 H ASN A 8 8.377 -1.185 0.039 1.00 0.10 H new ATOM 0 HA ASN A 8 10.764 -1.897 1.742 1.00 0.11 H new ATOM 0 HB2 ASN A 8 9.586 -3.849 0.694 1.00 0.12 H new ATOM 0 HB3 ASN A 8 9.781 -3.107 -0.882 1.00 0.12 H new ATOM 0 HD21 ASN A 8 12.971 -4.692 -1.183 1.00 0.17 H new ATOM 0 HD22 ASN A 8 11.400 -4.338 -1.909 1.00 0.17 H new ATOM 148 N GLY A 9 11.410 0.304 0.380 1.00 0.14 N ATOM 149 CA GLY A 9 12.186 1.284 -0.430 1.00 0.18 C ATOM 150 C GLY A 9 13.660 0.888 -0.427 1.00 0.20 C ATOM 151 O GLY A 9 14.077 0.023 0.317 1.00 0.24 O ATOM 0 H GLY A 9 11.183 0.609 1.326 1.00 0.14 H new ATOM 0 HA2 GLY A 9 11.807 1.310 -1.452 1.00 0.18 H new ATOM 0 HA3 GLY A 9 12.066 2.287 -0.020 1.00 0.18 H new ATOM 155 N LYS A 10 14.463 1.529 -1.230 1.00 0.24 N ATOM 156 CA LYS A 10 15.915 1.202 -1.241 1.00 0.30 C ATOM 157 C LYS A 10 16.497 1.569 0.125 1.00 0.34 C ATOM 158 O LYS A 10 17.314 0.864 0.681 1.00 0.52 O ATOM 159 CB LYS A 10 16.617 2.016 -2.331 1.00 0.38 C ATOM 160 CG LYS A 10 16.114 1.572 -3.705 1.00 1.13 C ATOM 161 CD LYS A 10 16.815 2.386 -4.794 1.00 1.51 C ATOM 162 CE LYS A 10 16.309 1.941 -6.166 1.00 2.19 C ATOM 163 NZ LYS A 10 16.503 0.473 -6.315 1.00 2.71 N ATOM 0 H LYS A 10 14.177 2.263 -1.877 1.00 0.24 H new ATOM 0 HA LYS A 10 16.061 0.141 -1.443 1.00 0.30 H new ATOM 0 HB2 LYS A 10 16.423 3.079 -2.187 1.00 0.38 H new ATOM 0 HB3 LYS A 10 17.696 1.877 -2.265 1.00 0.38 H new ATOM 0 HG2 LYS A 10 16.308 0.509 -3.849 1.00 1.13 H new ATOM 0 HG3 LYS A 10 15.035 1.710 -3.771 1.00 1.13 H new ATOM 0 HD2 LYS A 10 16.622 3.449 -4.650 1.00 1.51 H new ATOM 0 HD3 LYS A 10 17.894 2.247 -4.730 1.00 1.51 H new ATOM 0 HE2 LYS A 10 15.254 2.192 -6.275 1.00 2.19 H new ATOM 0 HE3 LYS A 10 16.846 2.471 -6.953 1.00 2.19 H new ATOM 0 HZ1 LYS A 10 16.453 0.217 -7.322 1.00 2.71 H new ATOM 0 HZ2 LYS A 10 17.434 0.205 -5.935 1.00 2.71 H new ATOM 0 HZ3 LYS A 10 15.758 -0.030 -5.792 1.00 2.71 H new ATOM 177 N THR A 11 16.057 2.680 0.660 1.00 0.41 N ATOM 178 CA THR A 11 16.549 3.137 2.000 1.00 0.53 C ATOM 179 C THR A 11 15.354 3.351 2.928 1.00 0.44 C ATOM 180 O THR A 11 15.496 3.431 4.132 1.00 0.49 O ATOM 181 CB THR A 11 17.307 4.456 1.839 1.00 0.71 C ATOM 182 OG1 THR A 11 16.424 5.453 1.343 1.00 0.78 O ATOM 183 CG2 THR A 11 18.464 4.263 0.858 1.00 0.92 C ATOM 0 H THR A 11 15.372 3.297 0.223 1.00 0.41 H new ATOM 0 HA THR A 11 17.213 2.384 2.423 1.00 0.53 H new ATOM 0 HB THR A 11 17.700 4.769 2.806 1.00 0.71 H new ATOM 0 HG1 THR A 11 16.909 6.298 1.241 1.00 0.78 H new ATOM 0 HG21 THR A 11 19.004 5.203 0.743 1.00 0.92 H new ATOM 0 HG22 THR A 11 19.141 3.499 1.240 1.00 0.92 H new ATOM 0 HG23 THR A 11 18.072 3.949 -0.110 1.00 0.92 H new ATOM 191 N LEU A 12 14.170 3.436 2.375 1.00 0.33 N ATOM 192 CA LEU A 12 12.950 3.636 3.217 1.00 0.30 C ATOM 193 C LEU A 12 12.255 2.289 3.404 1.00 0.30 C ATOM 194 O LEU A 12 11.820 1.675 2.449 1.00 0.60 O ATOM 195 CB LEU A 12 12.005 4.612 2.505 1.00 0.35 C ATOM 196 CG LEU A 12 10.729 4.831 3.333 1.00 0.46 C ATOM 197 CD1 LEU A 12 11.079 5.413 4.713 1.00 0.53 C ATOM 198 CD2 LEU A 12 9.813 5.802 2.581 1.00 0.55 C ATOM 0 H LEU A 12 13.995 3.375 1.372 1.00 0.33 H new ATOM 0 HA LEU A 12 13.225 4.044 4.190 1.00 0.30 H new ATOM 0 HB2 LEU A 12 12.510 5.565 2.346 1.00 0.35 H new ATOM 0 HB3 LEU A 12 11.744 4.222 1.521 1.00 0.35 H new ATOM 0 HG LEU A 12 10.224 3.876 3.478 1.00 0.46 H new ATOM 0 HD11 LEU A 12 10.165 5.562 5.287 1.00 0.53 H new ATOM 0 HD12 LEU A 12 11.733 4.721 5.245 1.00 0.53 H new ATOM 0 HD13 LEU A 12 11.588 6.368 4.586 1.00 0.53 H new ATOM 0 HD21 LEU A 12 8.903 5.966 3.159 1.00 0.55 H new ATOM 0 HD22 LEU A 12 10.328 6.752 2.439 1.00 0.55 H new ATOM 0 HD23 LEU A 12 9.555 5.380 1.610 1.00 0.55 H new ATOM 210 N LYS A 13 12.145 1.820 4.622 1.00 0.20 N ATOM 211 CA LYS A 13 11.475 0.506 4.869 1.00 0.18 C ATOM 212 C LYS A 13 10.534 0.619 6.065 1.00 0.21 C ATOM 213 O LYS A 13 10.879 1.154 7.099 1.00 0.29 O ATOM 214 CB LYS A 13 12.533 -0.561 5.148 1.00 0.20 C ATOM 215 CG LYS A 13 13.302 -0.855 3.860 1.00 0.28 C ATOM 216 CD LYS A 13 14.363 -1.921 4.129 1.00 0.81 C ATOM 217 CE LYS A 13 15.128 -2.210 2.837 1.00 1.32 C ATOM 218 NZ LYS A 13 15.981 -3.415 3.024 1.00 2.02 N ATOM 0 H LYS A 13 12.491 2.291 5.458 1.00 0.20 H new ATOM 0 HA LYS A 13 10.899 0.226 3.987 1.00 0.18 H new ATOM 0 HB2 LYS A 13 13.217 -0.218 5.924 1.00 0.20 H new ATOM 0 HB3 LYS A 13 12.061 -1.470 5.519 1.00 0.20 H new ATOM 0 HG2 LYS A 13 12.616 -1.197 3.085 1.00 0.28 H new ATOM 0 HG3 LYS A 13 13.773 0.056 3.489 1.00 0.28 H new ATOM 0 HD2 LYS A 13 15.050 -1.579 4.903 1.00 0.81 H new ATOM 0 HD3 LYS A 13 13.894 -2.833 4.499 1.00 0.81 H new ATOM 0 HE2 LYS A 13 14.429 -2.370 2.016 1.00 1.32 H new ATOM 0 HE3 LYS A 13 15.745 -1.353 2.568 1.00 1.32 H new ATOM 0 HZ1 LYS A 13 16.501 -3.612 2.145 1.00 2.02 H new ATOM 0 HZ2 LYS A 13 16.657 -3.246 3.796 1.00 2.02 H new ATOM 0 HZ3 LYS A 13 15.382 -4.231 3.261 1.00 2.02 H new ATOM 232 N GLY A 14 9.350 0.113 5.921 1.00 0.19 N ATOM 233 CA GLY A 14 8.381 0.185 7.047 1.00 0.24 C ATOM 234 C GLY A 14 7.050 -0.437 6.643 1.00 0.20 C ATOM 235 O GLY A 14 6.894 -0.961 5.557 1.00 0.19 O ATOM 0 H GLY A 14 9.008 -0.347 5.077 1.00 0.19 H new ATOM 0 HA2 GLY A 14 8.784 -0.335 7.916 1.00 0.24 H new ATOM 0 HA3 GLY A 14 8.230 1.224 7.339 1.00 0.24 H new ATOM 239 N GLU A 15 6.084 -0.371 7.516 1.00 0.19 N ATOM 240 CA GLU A 15 4.742 -0.941 7.214 1.00 0.18 C ATOM 241 C GLU A 15 3.681 -0.056 7.867 1.00 0.18 C ATOM 242 O GLU A 15 3.924 0.587 8.868 1.00 0.24 O ATOM 243 CB GLU A 15 4.652 -2.363 7.770 1.00 0.23 C ATOM 244 CG GLU A 15 3.280 -2.954 7.447 1.00 0.43 C ATOM 245 CD GLU A 15 3.238 -4.414 7.901 1.00 0.86 C ATOM 246 OE1 GLU A 15 3.198 -4.642 9.099 1.00 1.68 O ATOM 247 OE2 GLU A 15 3.247 -5.279 7.042 1.00 1.51 O ATOM 0 H GLU A 15 6.169 0.059 8.437 1.00 0.19 H new ATOM 0 HA GLU A 15 4.581 -0.976 6.136 1.00 0.18 H new ATOM 0 HB2 GLU A 15 5.437 -2.983 7.338 1.00 0.23 H new ATOM 0 HB3 GLU A 15 4.810 -2.353 8.848 1.00 0.23 H new ATOM 0 HG2 GLU A 15 2.498 -2.383 7.948 1.00 0.43 H new ATOM 0 HG3 GLU A 15 3.086 -2.889 6.376 1.00 0.43 H new ATOM 254 N THR A 16 2.507 -0.011 7.304 1.00 0.16 N ATOM 255 CA THR A 16 1.429 0.841 7.884 1.00 0.17 C ATOM 256 C THR A 16 0.067 0.249 7.528 1.00 0.16 C ATOM 257 O THR A 16 -0.033 -0.660 6.729 1.00 0.25 O ATOM 258 CB THR A 16 1.536 2.258 7.314 1.00 0.18 C ATOM 259 OG1 THR A 16 0.488 3.058 7.841 1.00 0.34 O ATOM 260 CG2 THR A 16 1.423 2.207 5.790 1.00 0.30 C ATOM 0 H THR A 16 2.245 -0.528 6.465 1.00 0.16 H new ATOM 0 HA THR A 16 1.537 0.877 8.968 1.00 0.17 H new ATOM 0 HB THR A 16 2.498 2.689 7.590 1.00 0.18 H new ATOM 0 HG1 THR A 16 -0.278 3.038 7.230 1.00 0.34 H new ATOM 0 HG21 THR A 16 1.499 3.216 5.386 1.00 0.30 H new ATOM 0 HG22 THR A 16 2.227 1.592 5.386 1.00 0.30 H new ATOM 0 HG23 THR A 16 0.462 1.776 5.511 1.00 0.30 H new ATOM 268 N THR A 17 -0.984 0.757 8.120 1.00 0.15 N ATOM 269 CA THR A 17 -2.351 0.229 7.829 1.00 0.14 C ATOM 270 C THR A 17 -3.324 1.400 7.695 1.00 0.15 C ATOM 271 O THR A 17 -3.070 2.490 8.169 1.00 0.21 O ATOM 272 CB THR A 17 -2.805 -0.669 8.983 1.00 0.16 C ATOM 273 OG1 THR A 17 -3.085 0.134 10.122 1.00 0.19 O ATOM 274 CG2 THR A 17 -1.699 -1.667 9.326 1.00 0.20 C ATOM 0 H THR A 17 -0.953 1.520 8.797 1.00 0.15 H new ATOM 0 HA THR A 17 -2.331 -0.345 6.902 1.00 0.14 H new ATOM 0 HB THR A 17 -3.702 -1.212 8.687 1.00 0.16 H new ATOM 0 HG1 THR A 17 -3.378 -0.438 10.862 1.00 0.19 H new ATOM 0 HG21 THR A 17 -2.026 -2.304 10.148 1.00 0.20 H new ATOM 0 HG22 THR A 17 -1.481 -2.283 8.453 1.00 0.20 H new ATOM 0 HG23 THR A 17 -0.800 -1.126 9.622 1.00 0.20 H new ATOM 282 N THR A 18 -4.439 1.180 7.062 1.00 0.13 N ATOM 283 CA THR A 18 -5.436 2.275 6.904 1.00 0.16 C ATOM 284 C THR A 18 -6.815 1.656 6.671 1.00 0.14 C ATOM 285 O THR A 18 -6.931 0.500 6.314 1.00 0.12 O ATOM 286 CB THR A 18 -5.041 3.174 5.718 1.00 0.19 C ATOM 287 OG1 THR A 18 -5.706 4.424 5.840 1.00 0.23 O ATOM 288 CG2 THR A 18 -5.434 2.523 4.384 1.00 0.18 C ATOM 0 H THR A 18 -4.705 0.288 6.646 1.00 0.13 H new ATOM 0 HA THR A 18 -5.463 2.888 7.805 1.00 0.16 H new ATOM 0 HB THR A 18 -3.960 3.315 5.732 1.00 0.19 H new ATOM 0 HG1 THR A 18 -5.457 5.002 5.088 1.00 0.23 H new ATOM 0 HG21 THR A 18 -5.145 3.177 3.561 1.00 0.18 H new ATOM 0 HG22 THR A 18 -4.924 1.565 4.283 1.00 0.18 H new ATOM 0 HG23 THR A 18 -6.512 2.365 4.360 1.00 0.18 H new ATOM 296 N GLU A 19 -7.861 2.420 6.861 1.00 0.17 N ATOM 297 CA GLU A 19 -9.242 1.891 6.642 1.00 0.19 C ATOM 298 C GLU A 19 -9.798 2.488 5.352 1.00 0.20 C ATOM 299 O GLU A 19 -9.648 3.665 5.087 1.00 0.28 O ATOM 300 CB GLU A 19 -10.133 2.291 7.818 1.00 0.27 C ATOM 301 CG GLU A 19 -9.652 1.579 9.083 1.00 1.13 C ATOM 302 CD GLU A 19 -10.542 1.977 10.262 1.00 1.66 C ATOM 303 OE1 GLU A 19 -10.348 3.060 10.788 1.00 2.22 O ATOM 304 OE2 GLU A 19 -11.401 1.188 10.620 1.00 2.16 O ATOM 0 H GLU A 19 -7.817 3.394 7.160 1.00 0.17 H new ATOM 0 HA GLU A 19 -9.217 0.804 6.566 1.00 0.19 H new ATOM 0 HB2 GLU A 19 -10.102 3.371 7.961 1.00 0.27 H new ATOM 0 HB3 GLU A 19 -11.170 2.026 7.610 1.00 0.27 H new ATOM 0 HG2 GLU A 19 -9.682 0.499 8.939 1.00 1.13 H new ATOM 0 HG3 GLU A 19 -8.615 1.844 9.290 1.00 1.13 H new ATOM 311 N ALA A 20 -10.435 1.688 4.541 1.00 0.20 N ATOM 312 CA ALA A 20 -10.995 2.213 3.262 1.00 0.24 C ATOM 313 C ALA A 20 -12.243 1.407 2.884 1.00 0.28 C ATOM 314 O ALA A 20 -12.357 0.239 3.196 1.00 0.39 O ATOM 315 CB ALA A 20 -9.929 2.090 2.161 1.00 0.25 C ATOM 0 H ALA A 20 -10.592 0.694 4.708 1.00 0.20 H new ATOM 0 HA ALA A 20 -11.274 3.260 3.377 1.00 0.24 H new ATOM 0 HB1 ALA A 20 -10.330 2.472 1.222 1.00 0.25 H new ATOM 0 HB2 ALA A 20 -9.048 2.668 2.441 1.00 0.25 H new ATOM 0 HB3 ALA A 20 -9.652 1.043 2.038 1.00 0.25 H new ATOM 321 N VAL A 21 -13.186 2.032 2.234 1.00 0.27 N ATOM 322 CA VAL A 21 -14.439 1.315 1.858 1.00 0.33 C ATOM 323 C VAL A 21 -14.112 0.123 0.958 1.00 0.29 C ATOM 324 O VAL A 21 -14.773 -0.895 1.001 1.00 0.38 O ATOM 325 CB VAL A 21 -15.363 2.276 1.108 1.00 0.39 C ATOM 326 CG1 VAL A 21 -15.738 3.444 2.022 1.00 0.48 C ATOM 327 CG2 VAL A 21 -14.642 2.813 -0.133 1.00 0.55 C ATOM 0 H VAL A 21 -13.144 3.010 1.946 1.00 0.27 H new ATOM 0 HA VAL A 21 -14.931 0.955 2.762 1.00 0.33 H new ATOM 0 HB VAL A 21 -16.267 1.747 0.805 1.00 0.39 H new ATOM 0 HG11 VAL A 21 -16.396 4.128 1.487 1.00 0.48 H new ATOM 0 HG12 VAL A 21 -16.251 3.064 2.906 1.00 0.48 H new ATOM 0 HG13 VAL A 21 -14.835 3.973 2.326 1.00 0.48 H new ATOM 0 HG21 VAL A 21 -15.300 3.498 -0.668 1.00 0.55 H new ATOM 0 HG22 VAL A 21 -13.738 3.341 0.171 1.00 0.55 H new ATOM 0 HG23 VAL A 21 -14.374 1.982 -0.786 1.00 0.55 H new ATOM 337 N ASP A 22 -13.104 0.237 0.140 1.00 0.23 N ATOM 338 CA ASP A 22 -12.759 -0.903 -0.756 1.00 0.24 C ATOM 339 C ASP A 22 -11.315 -0.772 -1.240 1.00 0.20 C ATOM 340 O ASP A 22 -10.605 0.147 -0.882 1.00 0.26 O ATOM 341 CB ASP A 22 -13.709 -0.915 -1.956 1.00 0.27 C ATOM 342 CG ASP A 22 -13.471 0.328 -2.813 1.00 0.40 C ATOM 343 OD1 ASP A 22 -12.794 1.226 -2.343 1.00 1.16 O ATOM 344 OD2 ASP A 22 -13.976 0.361 -3.923 1.00 0.98 O ATOM 0 H ASP A 22 -12.509 1.061 0.052 1.00 0.23 H new ATOM 0 HA ASP A 22 -12.861 -1.837 -0.203 1.00 0.24 H new ATOM 0 HB2 ASP A 22 -13.549 -1.815 -2.550 1.00 0.27 H new ATOM 0 HB3 ASP A 22 -14.743 -0.940 -1.613 1.00 0.27 H new ATOM 349 N ALA A 23 -10.873 -1.705 -2.036 1.00 0.19 N ATOM 350 CA ALA A 23 -9.472 -1.671 -2.537 1.00 0.18 C ATOM 351 C ALA A 23 -9.266 -0.474 -3.472 1.00 0.19 C ATOM 352 O ALA A 23 -8.235 0.169 -3.445 1.00 0.26 O ATOM 353 CB ALA A 23 -9.183 -2.967 -3.299 1.00 0.23 C ATOM 0 H ALA A 23 -11.428 -2.496 -2.363 1.00 0.19 H new ATOM 0 HA ALA A 23 -8.793 -1.574 -1.690 1.00 0.18 H new ATOM 0 HB1 ALA A 23 -8.158 -2.950 -3.670 1.00 0.23 H new ATOM 0 HB2 ALA A 23 -9.314 -3.819 -2.631 1.00 0.23 H new ATOM 0 HB3 ALA A 23 -9.871 -3.056 -4.139 1.00 0.23 H new ATOM 359 N ALA A 24 -10.222 -0.174 -4.312 1.00 0.22 N ATOM 360 CA ALA A 24 -10.060 0.971 -5.254 1.00 0.24 C ATOM 361 C ALA A 24 -9.694 2.242 -4.484 1.00 0.22 C ATOM 362 O ALA A 24 -8.891 3.033 -4.937 1.00 0.27 O ATOM 363 CB ALA A 24 -11.367 1.189 -6.019 1.00 0.29 C ATOM 0 H ALA A 24 -11.108 -0.673 -4.386 1.00 0.22 H new ATOM 0 HA ALA A 24 -9.259 0.744 -5.957 1.00 0.24 H new ATOM 0 HB1 ALA A 24 -11.250 2.026 -6.708 1.00 0.29 H new ATOM 0 HB2 ALA A 24 -11.614 0.288 -6.581 1.00 0.29 H new ATOM 0 HB3 ALA A 24 -12.169 1.409 -5.314 1.00 0.29 H new ATOM 369 N THR A 25 -10.250 2.449 -3.316 1.00 0.20 N ATOM 370 CA THR A 25 -9.920 3.654 -2.509 1.00 0.21 C ATOM 371 C THR A 25 -8.491 3.556 -1.977 1.00 0.17 C ATOM 372 O THR A 25 -7.760 4.526 -1.946 1.00 0.23 O ATOM 373 CB THR A 25 -10.906 3.774 -1.350 1.00 0.25 C ATOM 374 OG1 THR A 25 -12.220 3.938 -1.865 1.00 0.44 O ATOM 375 CG2 THR A 25 -10.536 4.974 -0.475 1.00 0.36 C ATOM 0 H THR A 25 -10.929 1.821 -2.885 1.00 0.20 H new ATOM 0 HA THR A 25 -9.995 4.541 -3.138 1.00 0.21 H new ATOM 0 HB THR A 25 -10.865 2.869 -0.744 1.00 0.25 H new ATOM 0 HG1 THR A 25 -12.592 3.062 -2.097 1.00 0.44 H new ATOM 0 HG21 THR A 25 -11.243 5.054 0.350 1.00 0.36 H new ATOM 0 HG22 THR A 25 -9.530 4.839 -0.079 1.00 0.36 H new ATOM 0 HG23 THR A 25 -10.571 5.885 -1.073 1.00 0.36 H new ATOM 383 N ALA A 26 -8.089 2.387 -1.556 1.00 0.12 N ATOM 384 CA ALA A 26 -6.709 2.216 -1.022 1.00 0.12 C ATOM 385 C ALA A 26 -5.701 2.584 -2.113 1.00 0.13 C ATOM 386 O ALA A 26 -4.686 3.200 -1.855 1.00 0.18 O ATOM 387 CB ALA A 26 -6.529 0.757 -0.598 1.00 0.12 C ATOM 0 H ALA A 26 -8.659 1.541 -1.559 1.00 0.12 H new ATOM 0 HA ALA A 26 -6.546 2.864 -0.161 1.00 0.12 H new ATOM 0 HB1 ALA A 26 -5.523 0.614 -0.204 1.00 0.12 H new ATOM 0 HB2 ALA A 26 -7.259 0.509 0.173 1.00 0.12 H new ATOM 0 HB3 ALA A 26 -6.677 0.107 -1.460 1.00 0.12 H new ATOM 393 N GLU A 27 -5.972 2.203 -3.321 1.00 0.13 N ATOM 394 CA GLU A 27 -5.009 2.532 -4.410 1.00 0.17 C ATOM 395 C GLU A 27 -4.792 4.044 -4.462 1.00 0.18 C ATOM 396 O GLU A 27 -3.678 4.521 -4.558 1.00 0.27 O ATOM 397 CB GLU A 27 -5.577 2.061 -5.751 1.00 0.21 C ATOM 398 CG GLU A 27 -5.512 0.536 -5.830 1.00 0.30 C ATOM 399 CD GLU A 27 -6.083 0.072 -7.171 1.00 0.31 C ATOM 400 OE1 GLU A 27 -5.316 -0.037 -8.113 1.00 1.06 O ATOM 401 OE2 GLU A 27 -7.278 -0.167 -7.233 1.00 1.03 O ATOM 0 H GLU A 27 -6.804 1.686 -3.605 1.00 0.13 H new ATOM 0 HA GLU A 27 -4.060 2.032 -4.215 1.00 0.17 H new ATOM 0 HB2 GLU A 27 -6.608 2.397 -5.858 1.00 0.21 H new ATOM 0 HB3 GLU A 27 -5.011 2.502 -6.572 1.00 0.21 H new ATOM 0 HG2 GLU A 27 -4.481 0.199 -5.725 1.00 0.30 H new ATOM 0 HG3 GLU A 27 -6.077 0.094 -5.009 1.00 0.30 H new ATOM 408 N LYS A 28 -5.851 4.798 -4.413 1.00 0.17 N ATOM 409 CA LYS A 28 -5.732 6.281 -4.477 1.00 0.21 C ATOM 410 C LYS A 28 -5.045 6.823 -3.220 1.00 0.19 C ATOM 411 O LYS A 28 -4.207 7.700 -3.286 1.00 0.23 O ATOM 412 CB LYS A 28 -7.140 6.866 -4.547 1.00 0.28 C ATOM 413 CG LYS A 28 -7.847 6.340 -5.795 1.00 1.25 C ATOM 414 CD LYS A 28 -9.255 6.927 -5.863 1.00 1.32 C ATOM 415 CE LYS A 28 -10.014 6.283 -7.022 1.00 1.98 C ATOM 416 NZ LYS A 28 -9.403 6.710 -8.312 1.00 2.67 N ATOM 0 H LYS A 28 -6.805 4.448 -4.330 1.00 0.17 H new ATOM 0 HA LYS A 28 -5.141 6.557 -5.350 1.00 0.21 H new ATOM 0 HB2 LYS A 28 -7.703 6.594 -3.655 1.00 0.28 H new ATOM 0 HB3 LYS A 28 -7.092 7.955 -4.574 1.00 0.28 H new ATOM 0 HG2 LYS A 28 -7.284 6.612 -6.688 1.00 1.25 H new ATOM 0 HG3 LYS A 28 -7.895 5.251 -5.768 1.00 1.25 H new ATOM 0 HD2 LYS A 28 -9.781 6.750 -4.925 1.00 1.32 H new ATOM 0 HD3 LYS A 28 -9.205 8.007 -6.001 1.00 1.32 H new ATOM 0 HE2 LYS A 28 -9.982 5.197 -6.934 1.00 1.98 H new ATOM 0 HE3 LYS A 28 -11.064 6.574 -6.990 1.00 1.98 H new ATOM 0 HZ1 LYS A 28 -10.038 6.460 -9.097 1.00 2.67 H new ATOM 0 HZ2 LYS A 28 -9.254 7.739 -8.302 1.00 2.67 H new ATOM 0 HZ3 LYS A 28 -8.489 6.230 -8.439 1.00 2.67 H new ATOM 430 N VAL A 29 -5.424 6.334 -2.072 1.00 0.18 N ATOM 431 CA VAL A 29 -4.827 6.849 -0.806 1.00 0.18 C ATOM 432 C VAL A 29 -3.359 6.431 -0.682 1.00 0.15 C ATOM 433 O VAL A 29 -2.490 7.252 -0.458 1.00 0.18 O ATOM 434 CB VAL A 29 -5.625 6.289 0.377 1.00 0.18 C ATOM 435 CG1 VAL A 29 -4.931 6.652 1.694 1.00 0.20 C ATOM 436 CG2 VAL A 29 -7.037 6.881 0.361 1.00 0.23 C ATOM 0 H VAL A 29 -6.122 5.599 -1.955 1.00 0.18 H new ATOM 0 HA VAL A 29 -4.869 7.938 -0.810 1.00 0.18 H new ATOM 0 HB VAL A 29 -5.681 5.204 0.292 1.00 0.18 H new ATOM 0 HG11 VAL A 29 -5.504 6.251 2.530 1.00 0.20 H new ATOM 0 HG12 VAL A 29 -3.927 6.228 1.705 1.00 0.20 H new ATOM 0 HG13 VAL A 29 -4.868 7.736 1.785 1.00 0.20 H new ATOM 0 HG21 VAL A 29 -7.607 6.485 1.201 1.00 0.23 H new ATOM 0 HG22 VAL A 29 -6.977 7.966 0.443 1.00 0.23 H new ATOM 0 HG23 VAL A 29 -7.533 6.614 -0.572 1.00 0.23 H new ATOM 446 N PHE A 30 -3.070 5.166 -0.805 1.00 0.10 N ATOM 447 CA PHE A 30 -1.653 4.723 -0.669 1.00 0.09 C ATOM 448 C PHE A 30 -0.795 5.330 -1.782 1.00 0.10 C ATOM 449 O PHE A 30 0.336 5.713 -1.560 1.00 0.15 O ATOM 450 CB PHE A 30 -1.555 3.191 -0.721 1.00 0.10 C ATOM 451 CG PHE A 30 -1.980 2.583 0.607 1.00 0.09 C ATOM 452 CD1 PHE A 30 -1.313 2.921 1.797 1.00 0.09 C ATOM 453 CD2 PHE A 30 -3.038 1.664 0.645 1.00 0.10 C ATOM 454 CE1 PHE A 30 -1.705 2.344 3.010 1.00 0.10 C ATOM 455 CE2 PHE A 30 -3.428 1.090 1.862 1.00 0.10 C ATOM 456 CZ PHE A 30 -2.759 1.430 3.043 1.00 0.10 C ATOM 0 H PHE A 30 -3.746 4.425 -0.992 1.00 0.10 H new ATOM 0 HA PHE A 30 -1.283 5.067 0.297 1.00 0.09 H new ATOM 0 HB2 PHE A 30 -2.187 2.808 -1.522 1.00 0.10 H new ATOM 0 HB3 PHE A 30 -0.532 2.894 -0.953 1.00 0.10 H new ATOM 0 HD1 PHE A 30 -0.496 3.627 1.775 1.00 0.09 H new ATOM 0 HD2 PHE A 30 -3.554 1.398 -0.266 1.00 0.10 H new ATOM 0 HE1 PHE A 30 -1.191 2.607 3.923 1.00 0.10 H new ATOM 0 HE2 PHE A 30 -4.245 0.385 1.889 1.00 0.10 H new ATOM 0 HZ PHE A 30 -3.058 0.985 3.980 1.00 0.10 H new ATOM 466 N LYS A 31 -1.310 5.421 -2.978 1.00 0.10 N ATOM 467 CA LYS A 31 -0.501 6.005 -4.085 1.00 0.12 C ATOM 468 C LYS A 31 -0.111 7.443 -3.745 1.00 0.13 C ATOM 469 O LYS A 31 1.023 7.842 -3.923 1.00 0.16 O ATOM 470 CB LYS A 31 -1.319 5.974 -5.385 1.00 0.13 C ATOM 471 CG LYS A 31 -0.523 6.577 -6.558 1.00 0.21 C ATOM 472 CD LYS A 31 0.713 5.725 -6.879 1.00 0.67 C ATOM 473 CE LYS A 31 1.261 6.128 -8.250 1.00 1.32 C ATOM 474 NZ LYS A 31 2.522 5.382 -8.522 1.00 2.07 N ATOM 0 H LYS A 31 -2.250 5.118 -3.235 1.00 0.10 H new ATOM 0 HA LYS A 31 0.408 5.419 -4.217 1.00 0.12 H new ATOM 0 HB2 LYS A 31 -1.595 4.946 -5.620 1.00 0.13 H new ATOM 0 HB3 LYS A 31 -2.247 6.530 -5.248 1.00 0.13 H new ATOM 0 HG2 LYS A 31 -1.161 6.645 -7.439 1.00 0.21 H new ATOM 0 HG3 LYS A 31 -0.215 7.592 -6.309 1.00 0.21 H new ATOM 0 HD2 LYS A 31 1.476 5.867 -6.113 1.00 0.67 H new ATOM 0 HD3 LYS A 31 0.451 4.667 -6.876 1.00 0.67 H new ATOM 0 HE2 LYS A 31 0.525 5.913 -9.025 1.00 1.32 H new ATOM 0 HE3 LYS A 31 1.448 7.201 -8.277 1.00 1.32 H new ATOM 0 HZ1 LYS A 31 2.894 5.656 -9.454 1.00 2.07 H new ATOM 0 HZ2 LYS A 31 3.224 5.608 -7.789 1.00 2.07 H new ATOM 0 HZ3 LYS A 31 2.329 4.360 -8.513 1.00 2.07 H new ATOM 488 N GLN A 32 -1.032 8.229 -3.257 1.00 0.13 N ATOM 489 CA GLN A 32 -0.688 9.635 -2.912 1.00 0.16 C ATOM 490 C GLN A 32 0.243 9.639 -1.703 1.00 0.16 C ATOM 491 O GLN A 32 1.207 10.377 -1.649 1.00 0.19 O ATOM 492 CB GLN A 32 -1.964 10.409 -2.581 1.00 0.19 C ATOM 493 CG GLN A 32 -1.628 11.894 -2.422 1.00 0.28 C ATOM 494 CD GLN A 32 -2.923 12.704 -2.335 1.00 1.02 C ATOM 495 OE1 GLN A 32 -3.995 12.147 -2.203 1.00 1.84 O ATOM 496 NE2 GLN A 32 -2.866 14.005 -2.405 1.00 1.77 N ATOM 0 H GLN A 32 -2.000 7.960 -3.084 1.00 0.13 H new ATOM 0 HA GLN A 32 -0.192 10.110 -3.758 1.00 0.16 H new ATOM 0 HB2 GLN A 32 -2.701 10.274 -3.373 1.00 0.19 H new ATOM 0 HB3 GLN A 32 -2.408 10.025 -1.663 1.00 0.19 H new ATOM 0 HG2 GLN A 32 -1.029 12.048 -1.524 1.00 0.28 H new ATOM 0 HG3 GLN A 32 -1.029 12.235 -3.267 1.00 0.28 H new ATOM 0 HE21 GLN A 32 -1.965 14.471 -2.516 1.00 1.77 H new ATOM 0 HE22 GLN A 32 -3.722 14.557 -2.349 1.00 1.77 H new ATOM 505 N TYR A 33 -0.037 8.815 -0.731 1.00 0.14 N ATOM 506 CA TYR A 33 0.834 8.765 0.473 1.00 0.15 C ATOM 507 C TYR A 33 2.247 8.380 0.040 1.00 0.16 C ATOM 508 O TYR A 33 3.223 8.971 0.460 1.00 0.19 O ATOM 509 CB TYR A 33 0.284 7.724 1.450 1.00 0.17 C ATOM 510 CG TYR A 33 1.160 7.665 2.679 1.00 0.19 C ATOM 511 CD1 TYR A 33 2.248 6.787 2.724 1.00 0.22 C ATOM 512 CD2 TYR A 33 0.879 8.491 3.774 1.00 0.21 C ATOM 513 CE1 TYR A 33 3.056 6.732 3.866 1.00 0.25 C ATOM 514 CE2 TYR A 33 1.686 8.437 4.916 1.00 0.24 C ATOM 515 CZ TYR A 33 2.774 7.558 4.963 1.00 0.26 C ATOM 516 OH TYR A 33 3.569 7.503 6.090 1.00 0.30 O ATOM 0 H TYR A 33 -0.831 8.175 -0.720 1.00 0.14 H new ATOM 0 HA TYR A 33 0.856 9.737 0.965 1.00 0.15 H new ATOM 0 HB2 TYR A 33 -0.737 7.980 1.732 1.00 0.17 H new ATOM 0 HB3 TYR A 33 0.247 6.746 0.971 1.00 0.17 H new ATOM 0 HD1 TYR A 33 2.465 6.152 1.878 1.00 0.22 H new ATOM 0 HD2 TYR A 33 0.040 9.170 3.737 1.00 0.21 H new ATOM 0 HE1 TYR A 33 3.896 6.054 3.902 1.00 0.25 H new ATOM 0 HE2 TYR A 33 1.469 9.074 5.761 1.00 0.24 H new ATOM 0 HH TYR A 33 3.237 8.140 6.756 1.00 0.30 H new ATOM 526 N ALA A 34 2.362 7.399 -0.815 1.00 0.15 N ATOM 527 CA ALA A 34 3.710 6.984 -1.294 1.00 0.18 C ATOM 528 C ALA A 34 4.343 8.143 -2.067 1.00 0.20 C ATOM 529 O ALA A 34 5.507 8.452 -1.901 1.00 0.25 O ATOM 530 CB ALA A 34 3.573 5.751 -2.200 1.00 0.20 C ATOM 0 H ALA A 34 1.581 6.868 -1.201 1.00 0.15 H new ATOM 0 HA ALA A 34 4.346 6.728 -0.447 1.00 0.18 H new ATOM 0 HB1 ALA A 34 4.559 5.446 -2.551 1.00 0.20 H new ATOM 0 HB2 ALA A 34 3.120 4.935 -1.637 1.00 0.20 H new ATOM 0 HB3 ALA A 34 2.943 5.996 -3.055 1.00 0.20 H new ATOM 536 N ASN A 35 3.584 8.791 -2.908 1.00 0.20 N ATOM 537 CA ASN A 35 4.144 9.929 -3.686 1.00 0.25 C ATOM 538 C ASN A 35 4.627 11.001 -2.712 1.00 0.26 C ATOM 539 O ASN A 35 5.680 11.583 -2.882 1.00 0.33 O ATOM 540 CB ASN A 35 3.057 10.516 -4.587 1.00 0.29 C ATOM 541 CG ASN A 35 2.732 9.524 -5.708 1.00 0.48 C ATOM 542 OD1 ASN A 35 3.573 8.743 -6.106 1.00 1.11 O ATOM 543 ND2 ASN A 35 1.537 9.519 -6.231 1.00 1.23 N ATOM 0 H ASN A 35 2.602 8.581 -3.089 1.00 0.20 H new ATOM 0 HA ASN A 35 4.974 9.583 -4.302 1.00 0.25 H new ATOM 0 HB2 ASN A 35 2.161 10.728 -4.003 1.00 0.29 H new ATOM 0 HB3 ASN A 35 3.393 11.463 -5.011 1.00 0.29 H new ATOM 0 HD21 ASN A 35 1.308 8.859 -6.974 1.00 1.23 H new ATOM 0 HD22 ASN A 35 0.831 10.175 -5.896 1.00 1.23 H new ATOM 550 N ASP A 36 3.861 11.267 -1.691 1.00 0.26 N ATOM 551 CA ASP A 36 4.265 12.298 -0.699 1.00 0.30 C ATOM 552 C ASP A 36 5.571 11.873 -0.031 1.00 0.32 C ATOM 553 O ASP A 36 6.327 12.690 0.452 1.00 0.45 O ATOM 554 CB ASP A 36 3.173 12.428 0.363 1.00 0.38 C ATOM 555 CG ASP A 36 1.934 13.077 -0.254 1.00 0.58 C ATOM 556 OD1 ASP A 36 2.076 13.718 -1.282 1.00 1.29 O ATOM 557 OD2 ASP A 36 0.864 12.921 0.310 1.00 1.19 O ATOM 0 H ASP A 36 2.968 10.811 -1.501 1.00 0.26 H new ATOM 0 HA ASP A 36 4.406 13.255 -1.201 1.00 0.30 H new ATOM 0 HB2 ASP A 36 2.921 11.446 0.762 1.00 0.38 H new ATOM 0 HB3 ASP A 36 3.533 13.029 1.198 1.00 0.38 H new ATOM 562 N ASN A 37 5.840 10.593 0.001 1.00 0.33 N ATOM 563 CA ASN A 37 7.096 10.095 0.639 1.00 0.40 C ATOM 564 C ASN A 37 8.134 9.798 -0.445 1.00 0.42 C ATOM 565 O ASN A 37 9.182 9.244 -0.175 1.00 0.59 O ATOM 566 CB ASN A 37 6.789 8.814 1.415 1.00 0.43 C ATOM 567 CG ASN A 37 5.945 9.160 2.643 1.00 0.48 C ATOM 568 OD1 ASN A 37 6.053 10.243 3.183 1.00 0.64 O ATOM 569 ND2 ASN A 37 5.101 8.282 3.108 1.00 0.59 N ATOM 0 H ASN A 37 5.240 9.867 -0.390 1.00 0.33 H new ATOM 0 HA ASN A 37 7.489 10.851 1.319 1.00 0.40 H new ATOM 0 HB2 ASN A 37 6.255 8.108 0.779 1.00 0.43 H new ATOM 0 HB3 ASN A 37 7.716 8.329 1.721 1.00 0.43 H new ATOM 0 HD21 ASN A 37 4.532 8.504 3.925 1.00 0.59 H new ATOM 0 HD22 ASN A 37 5.010 7.373 2.655 1.00 0.59 H new ATOM 576 N GLY A 38 7.863 10.174 -1.667 1.00 0.32 N ATOM 577 CA GLY A 38 8.846 9.926 -2.760 1.00 0.38 C ATOM 578 C GLY A 38 9.021 8.422 -2.983 1.00 0.39 C ATOM 579 O GLY A 38 10.107 7.962 -3.276 1.00 0.72 O ATOM 0 H GLY A 38 7.003 10.642 -1.955 1.00 0.32 H new ATOM 0 HA2 GLY A 38 8.505 10.400 -3.680 1.00 0.38 H new ATOM 0 HA3 GLY A 38 9.805 10.377 -2.506 1.00 0.38 H new ATOM 583 N VAL A 39 7.968 7.649 -2.852 1.00 0.24 N ATOM 584 CA VAL A 39 8.073 6.167 -3.058 1.00 0.22 C ATOM 585 C VAL A 39 7.345 5.765 -4.342 1.00 0.25 C ATOM 586 O VAL A 39 6.171 6.030 -4.513 1.00 0.40 O ATOM 587 CB VAL A 39 7.431 5.447 -1.871 1.00 0.23 C ATOM 588 CG1 VAL A 39 7.468 3.936 -2.106 1.00 0.26 C ATOM 589 CG2 VAL A 39 8.213 5.778 -0.598 1.00 0.32 C ATOM 0 H VAL A 39 7.035 7.983 -2.610 1.00 0.24 H new ATOM 0 HA VAL A 39 9.124 5.890 -3.139 1.00 0.22 H new ATOM 0 HB VAL A 39 6.396 5.773 -1.765 1.00 0.23 H new ATOM 0 HG11 VAL A 39 7.010 3.425 -1.259 1.00 0.26 H new ATOM 0 HG12 VAL A 39 6.918 3.696 -3.016 1.00 0.26 H new ATOM 0 HG13 VAL A 39 8.503 3.609 -2.211 1.00 0.26 H new ATOM 0 HG21 VAL A 39 7.759 5.267 0.251 1.00 0.32 H new ATOM 0 HG22 VAL A 39 9.246 5.449 -0.710 1.00 0.32 H new ATOM 0 HG23 VAL A 39 8.192 6.854 -0.427 1.00 0.32 H new ATOM 599 N ASP A 40 8.036 5.099 -5.233 1.00 0.27 N ATOM 600 CA ASP A 40 7.415 4.625 -6.509 1.00 0.29 C ATOM 601 C ASP A 40 7.317 3.101 -6.451 1.00 0.26 C ATOM 602 O ASP A 40 6.437 2.553 -5.832 1.00 0.36 O ATOM 603 CB ASP A 40 8.293 5.042 -7.692 1.00 0.39 C ATOM 604 CG ASP A 40 8.202 6.557 -7.881 1.00 0.66 C ATOM 605 OD1 ASP A 40 7.157 7.109 -7.579 1.00 1.33 O ATOM 606 OD2 ASP A 40 9.175 7.139 -8.330 1.00 1.21 O ATOM 0 H ASP A 40 9.022 4.859 -5.128 1.00 0.27 H new ATOM 0 HA ASP A 40 6.425 5.062 -6.636 1.00 0.29 H new ATOM 0 HB2 ASP A 40 9.327 4.748 -7.513 1.00 0.39 H new ATOM 0 HB3 ASP A 40 7.968 4.531 -8.598 1.00 0.39 H new ATOM 611 N GLY A 41 8.245 2.421 -7.063 1.00 0.20 N ATOM 612 CA GLY A 41 8.272 0.934 -7.022 1.00 0.22 C ATOM 613 C GLY A 41 7.098 0.319 -7.767 1.00 0.18 C ATOM 614 O GLY A 41 6.118 0.967 -8.077 1.00 0.26 O ATOM 0 H GLY A 41 9.002 2.843 -7.601 1.00 0.20 H new ATOM 0 HA2 GLY A 41 9.205 0.577 -7.458 1.00 0.22 H new ATOM 0 HA3 GLY A 41 8.257 0.600 -5.984 1.00 0.22 H new ATOM 618 N GLU A 42 7.196 -0.954 -8.022 1.00 0.13 N ATOM 619 CA GLU A 42 6.095 -1.665 -8.711 1.00 0.15 C ATOM 620 C GLU A 42 5.007 -1.915 -7.675 1.00 0.14 C ATOM 621 O GLU A 42 5.290 -2.301 -6.559 1.00 0.18 O ATOM 622 CB GLU A 42 6.612 -2.992 -9.264 1.00 0.21 C ATOM 623 CG GLU A 42 7.596 -2.714 -10.403 1.00 0.31 C ATOM 624 CD GLU A 42 8.119 -4.036 -10.965 1.00 1.28 C ATOM 625 OE1 GLU A 42 7.861 -5.061 -10.355 1.00 1.98 O ATOM 626 OE2 GLU A 42 8.775 -4.001 -11.993 1.00 2.07 O ATOM 0 H GLU A 42 7.999 -1.534 -7.779 1.00 0.13 H new ATOM 0 HA GLU A 42 5.705 -1.078 -9.543 1.00 0.15 H new ATOM 0 HB2 GLU A 42 7.102 -3.562 -8.475 1.00 0.21 H new ATOM 0 HB3 GLU A 42 5.781 -3.598 -9.625 1.00 0.21 H new ATOM 0 HG2 GLU A 42 7.104 -2.142 -11.190 1.00 0.31 H new ATOM 0 HG3 GLU A 42 8.426 -2.108 -10.040 1.00 0.31 H new ATOM 633 N TRP A 43 3.771 -1.680 -8.013 1.00 0.13 N ATOM 634 CA TRP A 43 2.671 -1.880 -7.024 1.00 0.11 C ATOM 635 C TRP A 43 1.994 -3.229 -7.238 1.00 0.11 C ATOM 636 O TRP A 43 1.686 -3.618 -8.347 1.00 0.13 O ATOM 637 CB TRP A 43 1.644 -0.762 -7.196 1.00 0.12 C ATOM 638 CG TRP A 43 2.216 0.518 -6.676 1.00 0.12 C ATOM 639 CD1 TRP A 43 3.068 1.324 -7.351 1.00 0.13 C ATOM 640 CD2 TRP A 43 1.993 1.148 -5.385 1.00 0.12 C ATOM 641 NE1 TRP A 43 3.379 2.411 -6.553 1.00 0.13 N ATOM 642 CE2 TRP A 43 2.738 2.348 -5.331 1.00 0.12 C ATOM 643 CE3 TRP A 43 1.219 0.796 -4.268 1.00 0.11 C ATOM 644 CZ2 TRP A 43 2.714 3.171 -4.204 1.00 0.12 C ATOM 645 CZ3 TRP A 43 1.192 1.619 -3.132 1.00 0.11 C ATOM 646 CH2 TRP A 43 1.936 2.805 -3.100 1.00 0.12 C ATOM 0 H TRP A 43 3.472 -1.357 -8.933 1.00 0.13 H new ATOM 0 HA TRP A 43 3.088 -1.859 -6.017 1.00 0.11 H new ATOM 0 HB2 TRP A 43 1.379 -0.655 -8.248 1.00 0.12 H new ATOM 0 HB3 TRP A 43 0.728 -1.009 -6.660 1.00 0.12 H new ATOM 0 HD1 TRP A 43 3.443 1.148 -8.348 1.00 0.13 H new ATOM 0 HE1 TRP A 43 4.005 3.166 -6.833 1.00 0.13 H new ATOM 0 HE3 TRP A 43 0.640 -0.115 -4.283 1.00 0.11 H new ATOM 0 HZ2 TRP A 43 3.292 4.083 -4.184 1.00 0.12 H new ATOM 0 HZ3 TRP A 43 0.594 1.336 -2.278 1.00 0.11 H new ATOM 0 HH2 TRP A 43 1.909 3.436 -2.224 1.00 0.12 H new ATOM 657 N THR A 44 1.744 -3.935 -6.167 1.00 0.10 N ATOM 658 CA THR A 44 1.063 -5.263 -6.260 1.00 0.10 C ATOM 659 C THR A 44 -0.049 -5.291 -5.211 1.00 0.11 C ATOM 660 O THR A 44 0.061 -4.667 -4.174 1.00 0.22 O ATOM 661 CB THR A 44 2.063 -6.388 -5.966 1.00 0.12 C ATOM 662 OG1 THR A 44 2.431 -6.343 -4.595 1.00 0.22 O ATOM 663 CG2 THR A 44 3.312 -6.222 -6.835 1.00 0.22 C ATOM 0 H THR A 44 1.985 -3.645 -5.219 1.00 0.10 H new ATOM 0 HA THR A 44 0.658 -5.408 -7.261 1.00 0.10 H new ATOM 0 HB THR A 44 1.598 -7.348 -6.192 1.00 0.12 H new ATOM 0 HG1 THR A 44 2.682 -5.427 -4.354 1.00 0.22 H new ATOM 0 HG21 THR A 44 4.015 -7.026 -6.618 1.00 0.22 H new ATOM 0 HG22 THR A 44 3.031 -6.260 -7.887 1.00 0.22 H new ATOM 0 HG23 THR A 44 3.781 -5.262 -6.619 1.00 0.22 H new ATOM 671 N TYR A 45 -1.129 -5.985 -5.476 1.00 0.09 N ATOM 672 CA TYR A 45 -2.261 -6.027 -4.496 1.00 0.09 C ATOM 673 C TYR A 45 -2.770 -7.459 -4.332 1.00 0.10 C ATOM 674 O TYR A 45 -2.962 -8.179 -5.292 1.00 0.10 O ATOM 675 CB TYR A 45 -3.395 -5.131 -5.012 1.00 0.10 C ATOM 676 CG TYR A 45 -4.635 -5.336 -4.169 1.00 0.10 C ATOM 677 CD1 TYR A 45 -4.652 -4.898 -2.840 1.00 0.10 C ATOM 678 CD2 TYR A 45 -5.761 -5.969 -4.712 1.00 0.10 C ATOM 679 CE1 TYR A 45 -5.793 -5.094 -2.056 1.00 0.11 C ATOM 680 CE2 TYR A 45 -6.902 -6.164 -3.926 1.00 0.11 C ATOM 681 CZ TYR A 45 -6.918 -5.726 -2.597 1.00 0.11 C ATOM 682 OH TYR A 45 -8.043 -5.917 -1.821 1.00 0.12 O ATOM 0 H TYR A 45 -1.276 -6.525 -6.329 1.00 0.09 H new ATOM 0 HA TYR A 45 -1.914 -5.670 -3.526 1.00 0.09 H new ATOM 0 HB2 TYR A 45 -3.089 -4.085 -4.977 1.00 0.10 H new ATOM 0 HB3 TYR A 45 -3.610 -5.365 -6.055 1.00 0.10 H new ATOM 0 HD1 TYR A 45 -3.785 -4.409 -2.421 1.00 0.10 H new ATOM 0 HD2 TYR A 45 -5.748 -6.307 -5.738 1.00 0.10 H new ATOM 0 HE1 TYR A 45 -5.806 -4.757 -1.030 1.00 0.11 H new ATOM 0 HE2 TYR A 45 -7.770 -6.652 -4.345 1.00 0.11 H new ATOM 0 HH TYR A 45 -8.733 -6.369 -2.350 1.00 0.12 H new ATOM 692 N ASP A 46 -3.004 -7.862 -3.108 1.00 0.10 N ATOM 693 CA ASP A 46 -3.522 -9.239 -2.830 1.00 0.12 C ATOM 694 C ASP A 46 -4.944 -9.123 -2.273 1.00 0.13 C ATOM 695 O ASP A 46 -5.150 -8.662 -1.167 1.00 0.19 O ATOM 696 CB ASP A 46 -2.620 -9.915 -1.796 1.00 0.13 C ATOM 697 CG ASP A 46 -3.039 -11.377 -1.628 1.00 0.17 C ATOM 698 OD1 ASP A 46 -4.097 -11.730 -2.121 1.00 0.24 O ATOM 699 OD2 ASP A 46 -2.293 -12.118 -1.008 1.00 0.21 O ATOM 0 H ASP A 46 -2.856 -7.288 -2.278 1.00 0.10 H new ATOM 0 HA ASP A 46 -3.530 -9.832 -3.745 1.00 0.12 H new ATOM 0 HB2 ASP A 46 -1.579 -9.859 -2.114 1.00 0.13 H new ATOM 0 HB3 ASP A 46 -2.690 -9.394 -0.841 1.00 0.13 H new ATOM 704 N ASP A 47 -5.925 -9.525 -3.032 1.00 0.17 N ATOM 705 CA ASP A 47 -7.338 -9.433 -2.560 1.00 0.20 C ATOM 706 C ASP A 47 -7.578 -10.409 -1.403 1.00 0.22 C ATOM 707 O ASP A 47 -8.399 -10.171 -0.540 1.00 0.31 O ATOM 708 CB ASP A 47 -8.278 -9.771 -3.718 1.00 0.26 C ATOM 709 CG ASP A 47 -9.717 -9.441 -3.320 1.00 0.43 C ATOM 710 OD1 ASP A 47 -10.007 -9.477 -2.135 1.00 1.16 O ATOM 711 OD2 ASP A 47 -10.504 -9.152 -4.206 1.00 1.14 O ATOM 0 H ASP A 47 -5.809 -9.917 -3.967 1.00 0.17 H new ATOM 0 HA ASP A 47 -7.531 -8.419 -2.209 1.00 0.20 H new ATOM 0 HB2 ASP A 47 -7.996 -9.205 -4.606 1.00 0.26 H new ATOM 0 HB3 ASP A 47 -8.193 -10.827 -3.973 1.00 0.26 H new ATOM 716 N ALA A 48 -6.877 -11.509 -1.384 1.00 0.21 N ATOM 717 CA ALA A 48 -7.075 -12.505 -0.291 1.00 0.23 C ATOM 718 C ALA A 48 -6.651 -11.903 1.051 1.00 0.22 C ATOM 719 O ALA A 48 -7.281 -12.125 2.067 1.00 0.30 O ATOM 720 CB ALA A 48 -6.233 -13.749 -0.578 1.00 0.29 C ATOM 0 H ALA A 48 -6.174 -11.762 -2.079 1.00 0.21 H new ATOM 0 HA ALA A 48 -8.130 -12.777 -0.243 1.00 0.23 H new ATOM 0 HB1 ALA A 48 -6.377 -14.478 0.220 1.00 0.29 H new ATOM 0 HB2 ALA A 48 -6.541 -14.186 -1.528 1.00 0.29 H new ATOM 0 HB3 ALA A 48 -5.180 -13.472 -0.631 1.00 0.29 H new ATOM 726 N THR A 49 -5.582 -11.148 1.061 1.00 0.19 N ATOM 727 CA THR A 49 -5.094 -10.528 2.336 1.00 0.21 C ATOM 728 C THR A 49 -5.365 -9.022 2.326 1.00 0.18 C ATOM 729 O THR A 49 -5.039 -8.325 3.266 1.00 0.20 O ATOM 730 CB THR A 49 -3.588 -10.768 2.469 1.00 0.26 C ATOM 731 OG1 THR A 49 -2.916 -10.180 1.364 1.00 0.38 O ATOM 732 CG2 THR A 49 -3.310 -12.272 2.498 1.00 0.42 C ATOM 0 H THR A 49 -5.021 -10.932 0.237 1.00 0.19 H new ATOM 0 HA THR A 49 -5.620 -10.980 3.177 1.00 0.21 H new ATOM 0 HB THR A 49 -3.228 -10.317 3.394 1.00 0.26 H new ATOM 0 HG1 THR A 49 -1.952 -10.332 1.449 1.00 0.38 H new ATOM 0 HG21 THR A 49 -2.238 -12.442 2.593 1.00 0.42 H new ATOM 0 HG22 THR A 49 -3.825 -12.721 3.347 1.00 0.42 H new ATOM 0 HG23 THR A 49 -3.669 -12.726 1.575 1.00 0.42 H new ATOM 740 N LYS A 50 -5.950 -8.505 1.277 1.00 0.15 N ATOM 741 CA LYS A 50 -6.222 -7.039 1.232 1.00 0.14 C ATOM 742 C LYS A 50 -4.937 -6.294 1.592 1.00 0.13 C ATOM 743 O LYS A 50 -4.942 -5.360 2.369 1.00 0.16 O ATOM 744 CB LYS A 50 -7.320 -6.681 2.237 1.00 0.18 C ATOM 745 CG LYS A 50 -8.639 -7.326 1.809 1.00 0.29 C ATOM 746 CD LYS A 50 -9.731 -6.963 2.818 1.00 0.81 C ATOM 747 CE LYS A 50 -11.056 -7.602 2.398 1.00 1.46 C ATOM 748 NZ LYS A 50 -11.327 -7.296 0.964 1.00 2.16 N ATOM 0 H LYS A 50 -6.249 -9.031 0.456 1.00 0.15 H new ATOM 0 HA LYS A 50 -6.553 -6.756 0.233 1.00 0.14 H new ATOM 0 HB2 LYS A 50 -7.042 -7.026 3.233 1.00 0.18 H new ATOM 0 HB3 LYS A 50 -7.435 -5.599 2.295 1.00 0.18 H new ATOM 0 HG2 LYS A 50 -8.919 -6.982 0.813 1.00 0.29 H new ATOM 0 HG3 LYS A 50 -8.526 -8.409 1.752 1.00 0.29 H new ATOM 0 HD2 LYS A 50 -9.449 -7.308 3.813 1.00 0.81 H new ATOM 0 HD3 LYS A 50 -9.841 -5.880 2.875 1.00 0.81 H new ATOM 0 HE2 LYS A 50 -11.015 -8.681 2.549 1.00 1.46 H new ATOM 0 HE3 LYS A 50 -11.867 -7.224 3.020 1.00 1.46 H new ATOM 0 HZ1 LYS A 50 -12.353 -7.306 0.795 1.00 2.16 H new ATOM 0 HZ2 LYS A 50 -10.947 -6.356 0.732 1.00 2.16 H new ATOM 0 HZ3 LYS A 50 -10.870 -8.012 0.364 1.00 2.16 H new ATOM 762 N THR A 51 -3.831 -6.733 1.047 1.00 0.11 N ATOM 763 CA THR A 51 -2.514 -6.098 1.362 1.00 0.11 C ATOM 764 C THR A 51 -1.873 -5.543 0.095 1.00 0.09 C ATOM 765 O THR A 51 -1.740 -6.225 -0.903 1.00 0.09 O ATOM 766 CB THR A 51 -1.583 -7.151 1.967 1.00 0.13 C ATOM 767 OG1 THR A 51 -2.162 -7.666 3.157 1.00 0.28 O ATOM 768 CG2 THR A 51 -0.227 -6.519 2.284 1.00 0.23 C ATOM 0 H THR A 51 -3.783 -7.512 0.390 1.00 0.11 H new ATOM 0 HA THR A 51 -2.676 -5.282 2.066 1.00 0.11 H new ATOM 0 HB THR A 51 -1.441 -7.962 1.253 1.00 0.13 H new ATOM 0 HG1 THR A 51 -3.074 -7.973 2.971 1.00 0.28 H new ATOM 0 HG21 THR A 51 0.433 -7.272 2.715 1.00 0.23 H new ATOM 0 HG22 THR A 51 0.216 -6.129 1.367 1.00 0.23 H new ATOM 0 HG23 THR A 51 -0.363 -5.705 2.996 1.00 0.23 H new ATOM 776 N PHE A 52 -1.445 -4.312 0.145 1.00 0.07 N ATOM 777 CA PHE A 52 -0.772 -3.688 -1.030 1.00 0.07 C ATOM 778 C PHE A 52 0.732 -3.714 -0.757 1.00 0.07 C ATOM 779 O PHE A 52 1.157 -3.476 0.353 1.00 0.09 O ATOM 780 CB PHE A 52 -1.224 -2.229 -1.164 1.00 0.07 C ATOM 781 CG PHE A 52 -2.600 -2.154 -1.778 1.00 0.07 C ATOM 782 CD1 PHE A 52 -3.737 -2.170 -0.961 1.00 0.08 C ATOM 783 CD2 PHE A 52 -2.737 -2.052 -3.166 1.00 0.08 C ATOM 784 CE1 PHE A 52 -5.010 -2.083 -1.535 1.00 0.09 C ATOM 785 CE2 PHE A 52 -4.008 -1.959 -3.740 1.00 0.09 C ATOM 786 CZ PHE A 52 -5.146 -1.974 -2.925 1.00 0.09 C ATOM 0 H PHE A 52 -1.534 -3.704 0.959 1.00 0.07 H new ATOM 0 HA PHE A 52 -1.019 -4.225 -1.946 1.00 0.07 H new ATOM 0 HB2 PHE A 52 -1.231 -1.753 -0.183 1.00 0.07 H new ATOM 0 HB3 PHE A 52 -0.514 -1.678 -1.781 1.00 0.07 H new ATOM 0 HD1 PHE A 52 -3.631 -2.249 0.111 1.00 0.08 H new ATOM 0 HD2 PHE A 52 -1.859 -2.045 -3.795 1.00 0.08 H new ATOM 0 HE1 PHE A 52 -5.888 -2.100 -0.906 1.00 0.09 H new ATOM 0 HE2 PHE A 52 -4.112 -1.876 -4.812 1.00 0.09 H new ATOM 0 HZ PHE A 52 -6.128 -1.902 -3.368 1.00 0.09 H new ATOM 796 N THR A 53 1.547 -3.997 -1.739 1.00 0.07 N ATOM 797 CA THR A 53 3.025 -4.027 -1.506 1.00 0.08 C ATOM 798 C THR A 53 3.713 -3.243 -2.619 1.00 0.09 C ATOM 799 O THR A 53 3.407 -3.402 -3.784 1.00 0.13 O ATOM 800 CB THR A 53 3.515 -5.477 -1.509 1.00 0.10 C ATOM 801 OG1 THR A 53 2.878 -6.190 -0.458 1.00 0.14 O ATOM 802 CG2 THR A 53 5.031 -5.510 -1.306 1.00 0.12 C ATOM 0 H THR A 53 1.255 -4.209 -2.693 1.00 0.07 H new ATOM 0 HA THR A 53 3.260 -3.578 -0.541 1.00 0.08 H new ATOM 0 HB THR A 53 3.272 -5.941 -2.465 1.00 0.10 H new ATOM 0 HG1 THR A 53 3.188 -7.120 -0.458 1.00 0.14 H new ATOM 0 HG21 THR A 53 5.376 -6.544 -1.309 1.00 0.12 H new ATOM 0 HG22 THR A 53 5.518 -4.963 -2.113 1.00 0.12 H new ATOM 0 HG23 THR A 53 5.280 -5.047 -0.351 1.00 0.12 H new ATOM 810 N VAL A 54 4.643 -2.397 -2.259 1.00 0.09 N ATOM 811 CA VAL A 54 5.376 -1.582 -3.278 1.00 0.10 C ATOM 812 C VAL A 54 6.881 -1.860 -3.138 1.00 0.11 C ATOM 813 O VAL A 54 7.425 -1.815 -2.052 1.00 0.11 O ATOM 814 CB VAL A 54 5.063 -0.092 -3.038 1.00 0.10 C ATOM 815 CG1 VAL A 54 5.911 0.465 -1.890 1.00 0.12 C ATOM 816 CG2 VAL A 54 5.342 0.710 -4.310 1.00 0.12 C ATOM 0 H VAL A 54 4.930 -2.233 -1.294 1.00 0.09 H new ATOM 0 HA VAL A 54 5.064 -1.845 -4.289 1.00 0.10 H new ATOM 0 HB VAL A 54 4.010 -0.004 -2.771 1.00 0.10 H new ATOM 0 HG11 VAL A 54 5.673 1.518 -1.739 1.00 0.12 H new ATOM 0 HG12 VAL A 54 5.697 -0.090 -0.977 1.00 0.12 H new ATOM 0 HG13 VAL A 54 6.968 0.364 -2.136 1.00 0.12 H new ATOM 0 HG21 VAL A 54 5.119 1.762 -4.133 1.00 0.12 H new ATOM 0 HG22 VAL A 54 6.391 0.603 -4.585 1.00 0.12 H new ATOM 0 HG23 VAL A 54 4.715 0.337 -5.120 1.00 0.12 H new ATOM 826 N THR A 55 7.549 -2.168 -4.226 1.00 0.12 N ATOM 827 CA THR A 55 9.019 -2.477 -4.163 1.00 0.14 C ATOM 828 C THR A 55 9.809 -1.537 -5.081 1.00 0.14 C ATOM 829 O THR A 55 9.531 -1.421 -6.258 1.00 0.18 O ATOM 830 CB THR A 55 9.233 -3.924 -4.621 1.00 0.18 C ATOM 831 OG1 THR A 55 8.626 -4.810 -3.690 1.00 0.29 O ATOM 832 CG2 THR A 55 10.730 -4.226 -4.715 1.00 0.21 C ATOM 0 H THR A 55 7.140 -2.219 -5.159 1.00 0.12 H new ATOM 0 HA THR A 55 9.370 -2.341 -3.140 1.00 0.14 H new ATOM 0 HB THR A 55 8.780 -4.060 -5.603 1.00 0.18 H new ATOM 0 HG1 THR A 55 8.761 -5.735 -3.983 1.00 0.29 H new ATOM 0 HG21 THR A 55 10.874 -5.256 -5.041 1.00 0.21 H new ATOM 0 HG22 THR A 55 11.193 -3.550 -5.434 1.00 0.21 H new ATOM 0 HG23 THR A 55 11.191 -4.087 -3.737 1.00 0.21 H new ATOM 840 N GLU A 56 10.810 -0.878 -4.548 1.00 0.13 N ATOM 841 CA GLU A 56 11.643 0.042 -5.381 1.00 0.15 C ATOM 842 C GLU A 56 12.827 -0.729 -5.963 1.00 0.18 C ATOM 843 O GLU A 56 12.879 -0.868 -7.174 1.00 1.12 O ATOM 844 CB GLU A 56 12.159 1.198 -4.519 1.00 0.18 C ATOM 845 CG GLU A 56 10.994 2.117 -4.145 1.00 0.22 C ATOM 846 CD GLU A 56 11.510 3.272 -3.286 1.00 1.20 C ATOM 847 OE1 GLU A 56 12.696 3.290 -3.002 1.00 1.95 O ATOM 848 OE2 GLU A 56 10.711 4.125 -2.934 1.00 1.84 O ATOM 849 OXT GLU A 56 13.662 -1.168 -5.189 1.00 1.10 O ATOM 0 H GLU A 56 11.086 -0.939 -3.568 1.00 0.13 H new ATOM 0 HA GLU A 56 11.035 0.443 -6.192 1.00 0.15 H new ATOM 0 HB2 GLU A 56 12.633 0.810 -3.618 1.00 0.18 H new ATOM 0 HB3 GLU A 56 12.919 1.760 -5.062 1.00 0.18 H new ATOM 0 HG2 GLU A 56 10.519 2.504 -5.046 1.00 0.22 H new ATOM 0 HG3 GLU A 56 10.235 1.556 -3.600 1.00 0.22 H new TER 856 GLU A 56