USER MOD reduce.3.24.130724 H: found=0, std=0, add=407, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 408 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 180:sc= -0.479 USER MOD Set 1.2: A 51 THR OG1 : rot 56:sc= 0.489 USER MOD Single : A 2 THR OG1 : rot 28:sc= 0.0752 USER MOD Single : A 3 TYR OH : rot 150:sc= -0.581 USER MOD Single : A 4 LYS NZ :NH3+ -119:sc= -1.1 (180deg=-3.38!) USER MOD Single : A 8 ASN : amide:sc= -0.0793 X(o=-0.079,f=-0.24) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ -127:sc= -1.07 (180deg=-3.15!) USER MOD Single : A 16 THR OG1 : rot 180:sc= -0.293 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 -90:sc= -1.01 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 153:sc= -0.198 (180deg=-1.03) USER MOD Single : A 32 GLN : amide:sc= -0.116 X(o=-0.12,f=-0.082) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= -0.915 K(o=-0.91,f=-1.9!) USER MOD Single : A 37 ASN : amide:sc= -3.25! C(o=-3.2!,f=-3.4!) USER MOD Single : A 44 THR OG1 : rot -53:sc= -0.082 USER MOD Single : A 45 TYR OH : rot 180:sc= -0.159 USER MOD Single : A 50 LYS NZ :NH3+ -127:sc= -3.95! (180deg=-6.36!) USER MOD Single : A 53 THR OG1 : rot 180:sc= -0.258 USER MOD Single : A 55 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 20 N THR A 2 -9.931 -3.018 6.610 1.00 0.23 N ATOM 21 CA THR A 2 -8.567 -2.459 6.848 1.00 0.19 C ATOM 22 C THR A 2 -7.592 -3.013 5.808 1.00 0.15 C ATOM 23 O THR A 2 -7.521 -4.205 5.583 1.00 0.20 O ATOM 24 CB THR A 2 -8.090 -2.858 8.248 1.00 0.20 C ATOM 25 OG1 THR A 2 -8.968 -2.312 9.222 1.00 0.31 O ATOM 26 CG2 THR A 2 -6.672 -2.327 8.482 1.00 0.23 C ATOM 0 HA THR A 2 -8.606 -1.373 6.767 1.00 0.19 H new ATOM 0 HB THR A 2 -8.086 -3.945 8.331 1.00 0.20 H new ATOM 0 HG1 THR A 2 -9.862 -2.208 8.835 1.00 0.31 H new ATOM 0 HG21 THR A 2 -6.336 -2.613 9.479 1.00 0.23 H new ATOM 0 HG22 THR A 2 -5.998 -2.749 7.737 1.00 0.23 H new ATOM 0 HG23 THR A 2 -6.672 -1.240 8.397 1.00 0.23 H new ATOM 34 N TYR A 3 -6.820 -2.151 5.196 1.00 0.10 N ATOM 35 CA TYR A 3 -5.809 -2.602 4.186 1.00 0.08 C ATOM 36 C TYR A 3 -4.422 -2.338 4.755 1.00 0.09 C ATOM 37 O TYR A 3 -4.224 -1.396 5.498 1.00 0.18 O ATOM 38 CB TYR A 3 -5.977 -1.818 2.883 1.00 0.08 C ATOM 39 CG TYR A 3 -7.232 -2.276 2.184 1.00 0.09 C ATOM 40 CD1 TYR A 3 -7.172 -3.342 1.281 1.00 0.11 C ATOM 41 CD2 TYR A 3 -8.452 -1.641 2.439 1.00 0.12 C ATOM 42 CE1 TYR A 3 -8.332 -3.775 0.632 1.00 0.14 C ATOM 43 CE2 TYR A 3 -9.614 -2.074 1.791 1.00 0.15 C ATOM 44 CZ TYR A 3 -9.554 -3.141 0.886 1.00 0.15 C ATOM 45 OH TYR A 3 -10.698 -3.568 0.245 1.00 0.19 O ATOM 0 H TYR A 3 -6.846 -1.144 5.353 1.00 0.10 H new ATOM 0 HA TYR A 3 -5.945 -3.663 3.975 1.00 0.08 H new ATOM 0 HB2 TYR A 3 -6.033 -0.750 3.093 1.00 0.08 H new ATOM 0 HB3 TYR A 3 -5.111 -1.972 2.239 1.00 0.08 H new ATOM 0 HD1 TYR A 3 -6.229 -3.831 1.085 1.00 0.11 H new ATOM 0 HD2 TYR A 3 -8.497 -0.817 3.136 1.00 0.12 H new ATOM 0 HE1 TYR A 3 -8.285 -4.598 -0.065 1.00 0.14 H new ATOM 0 HE2 TYR A 3 -10.557 -1.586 1.989 1.00 0.15 H new ATOM 0 HH TYR A 3 -11.475 -3.406 0.820 1.00 0.19 H new ATOM 55 N LYS A 4 -3.456 -3.159 4.423 1.00 0.10 N ATOM 56 CA LYS A 4 -2.071 -2.963 4.947 1.00 0.10 C ATOM 57 C LYS A 4 -1.131 -2.700 3.781 1.00 0.10 C ATOM 58 O LYS A 4 -1.234 -3.312 2.737 1.00 0.11 O ATOM 59 CB LYS A 4 -1.617 -4.224 5.686 1.00 0.12 C ATOM 60 CG LYS A 4 -0.199 -4.013 6.231 1.00 0.23 C ATOM 61 CD LYS A 4 0.214 -5.213 7.095 1.00 0.45 C ATOM 62 CE LYS A 4 -0.575 -5.232 8.418 1.00 1.22 C ATOM 63 NZ LYS A 4 -1.839 -5.999 8.231 1.00 1.98 N ATOM 0 H LYS A 4 -3.570 -3.963 3.806 1.00 0.10 H new ATOM 0 HA LYS A 4 -2.058 -2.117 5.634 1.00 0.10 H new ATOM 0 HB2 LYS A 4 -2.303 -4.447 6.503 1.00 0.12 H new ATOM 0 HB3 LYS A 4 -1.636 -5.080 5.012 1.00 0.12 H new ATOM 0 HG2 LYS A 4 0.502 -3.890 5.406 1.00 0.23 H new ATOM 0 HG3 LYS A 4 -0.160 -3.098 6.822 1.00 0.23 H new ATOM 0 HD2 LYS A 4 0.037 -6.139 6.548 1.00 0.45 H new ATOM 0 HD3 LYS A 4 1.283 -5.165 7.304 1.00 0.45 H new ATOM 0 HE2 LYS A 4 0.026 -5.687 9.206 1.00 1.22 H new ATOM 0 HE3 LYS A 4 -0.799 -4.213 8.735 1.00 1.22 H new ATOM 0 HZ1 LYS A 4 -2.653 -5.377 8.411 1.00 1.98 H new ATOM 0 HZ2 LYS A 4 -1.886 -6.358 7.256 1.00 1.98 H new ATOM 0 HZ3 LYS A 4 -1.861 -6.799 8.895 1.00 1.98 H new ATOM 77 N LEU A 5 -0.206 -1.794 3.957 1.00 0.11 N ATOM 78 CA LEU A 5 0.774 -1.472 2.881 1.00 0.11 C ATOM 79 C LEU A 5 2.168 -1.832 3.382 1.00 0.11 C ATOM 80 O LEU A 5 2.584 -1.409 4.442 1.00 0.12 O ATOM 81 CB LEU A 5 0.700 0.029 2.562 1.00 0.11 C ATOM 82 CG LEU A 5 1.838 0.438 1.609 1.00 0.13 C ATOM 83 CD1 LEU A 5 1.781 -0.402 0.327 1.00 0.13 C ATOM 84 CD2 LEU A 5 1.682 1.923 1.254 1.00 0.13 C ATOM 0 H LEU A 5 -0.087 -1.256 4.815 1.00 0.11 H new ATOM 0 HA LEU A 5 0.550 -2.036 1.976 1.00 0.11 H new ATOM 0 HB2 LEU A 5 -0.263 0.263 2.108 1.00 0.11 H new ATOM 0 HB3 LEU A 5 0.766 0.606 3.484 1.00 0.11 H new ATOM 0 HG LEU A 5 2.797 0.269 2.099 1.00 0.13 H new ATOM 0 HD11 LEU A 5 2.590 -0.104 -0.339 1.00 0.13 H new ATOM 0 HD12 LEU A 5 1.888 -1.457 0.578 1.00 0.13 H new ATOM 0 HD13 LEU A 5 0.824 -0.242 -0.170 1.00 0.13 H new ATOM 0 HD21 LEU A 5 2.484 2.222 0.579 1.00 0.13 H new ATOM 0 HD22 LEU A 5 0.720 2.082 0.767 1.00 0.13 H new ATOM 0 HD23 LEU A 5 1.731 2.522 2.164 1.00 0.13 H new ATOM 96 N ILE A 6 2.900 -2.598 2.622 1.00 0.11 N ATOM 97 CA ILE A 6 4.281 -2.981 3.034 1.00 0.13 C ATOM 98 C ILE A 6 5.242 -2.099 2.251 1.00 0.10 C ATOM 99 O ILE A 6 5.223 -2.091 1.036 1.00 0.10 O ATOM 100 CB ILE A 6 4.517 -4.450 2.673 1.00 0.16 C ATOM 101 CG1 ILE A 6 3.494 -5.325 3.407 1.00 0.30 C ATOM 102 CG2 ILE A 6 5.931 -4.861 3.088 1.00 0.36 C ATOM 103 CD1 ILE A 6 3.540 -6.760 2.862 1.00 0.33 C ATOM 0 H ILE A 6 2.599 -2.979 1.725 1.00 0.11 H new ATOM 0 HA ILE A 6 4.428 -2.853 4.106 1.00 0.13 H new ATOM 0 HB ILE A 6 4.405 -4.581 1.597 1.00 0.16 H new ATOM 0 HG12 ILE A 6 3.706 -5.327 4.476 1.00 0.30 H new ATOM 0 HG13 ILE A 6 2.493 -4.912 3.281 1.00 0.30 H new ATOM 0 HG21 ILE A 6 6.096 -5.907 2.830 1.00 0.36 H new ATOM 0 HG22 ILE A 6 6.659 -4.239 2.566 1.00 0.36 H new ATOM 0 HG23 ILE A 6 6.047 -4.730 4.164 1.00 0.36 H new ATOM 0 HD11 ILE A 6 2.810 -7.373 3.390 1.00 0.33 H new ATOM 0 HD12 ILE A 6 3.306 -6.753 1.797 1.00 0.33 H new ATOM 0 HD13 ILE A 6 4.537 -7.174 3.011 1.00 0.33 H new ATOM 115 N LEU A 7 6.070 -1.333 2.919 1.00 0.11 N ATOM 116 CA LEU A 7 7.009 -0.431 2.191 1.00 0.12 C ATOM 117 C LEU A 7 8.406 -1.037 2.179 1.00 0.11 C ATOM 118 O LEU A 7 9.078 -1.089 3.190 1.00 0.14 O ATOM 119 CB LEU A 7 7.063 0.922 2.916 1.00 0.16 C ATOM 120 CG LEU A 7 5.732 1.680 2.743 1.00 0.17 C ATOM 121 CD1 LEU A 7 5.562 2.692 3.879 1.00 0.25 C ATOM 122 CD2 LEU A 7 5.722 2.440 1.410 1.00 0.25 C ATOM 0 H LEU A 7 6.134 -1.295 3.936 1.00 0.11 H new ATOM 0 HA LEU A 7 6.661 -0.300 1.166 1.00 0.12 H new ATOM 0 HB2 LEU A 7 7.264 0.766 3.976 1.00 0.16 H new ATOM 0 HB3 LEU A 7 7.884 1.521 2.521 1.00 0.16 H new ATOM 0 HG LEU A 7 4.918 0.955 2.759 1.00 0.17 H new ATOM 0 HD11 LEU A 7 4.620 3.226 3.753 1.00 0.25 H new ATOM 0 HD12 LEU A 7 5.557 2.168 4.835 1.00 0.25 H new ATOM 0 HD13 LEU A 7 6.388 3.403 3.859 1.00 0.25 H new ATOM 0 HD21 LEU A 7 4.776 2.971 1.301 1.00 0.25 H new ATOM 0 HD22 LEU A 7 6.544 3.156 1.393 1.00 0.25 H new ATOM 0 HD23 LEU A 7 5.839 1.734 0.588 1.00 0.25 H new ATOM 134 N ASN A 8 8.862 -1.460 1.030 1.00 0.10 N ATOM 135 CA ASN A 8 10.235 -2.028 0.908 1.00 0.11 C ATOM 136 C ASN A 8 11.014 -1.102 -0.015 1.00 0.12 C ATOM 137 O ASN A 8 11.383 -1.465 -1.114 1.00 0.14 O ATOM 138 CB ASN A 8 10.168 -3.431 0.300 1.00 0.12 C ATOM 139 CG ASN A 8 11.562 -4.061 0.326 1.00 0.15 C ATOM 140 OD1 ASN A 8 12.186 -4.141 1.365 1.00 0.18 O ATOM 141 ND2 ASN A 8 12.081 -4.516 -0.782 1.00 0.17 N ATOM 0 H ASN A 8 8.333 -1.435 0.158 1.00 0.10 H new ATOM 0 HA ASN A 8 10.714 -2.105 1.884 1.00 0.11 H new ATOM 0 HB2 ASN A 8 9.467 -4.049 0.860 1.00 0.12 H new ATOM 0 HB3 ASN A 8 9.799 -3.379 -0.724 1.00 0.12 H new ATOM 0 HD21 ASN A 8 13.010 -4.938 -0.775 1.00 0.17 H new ATOM 0 HD22 ASN A 8 11.558 -4.449 -1.655 1.00 0.17 H new ATOM 148 N GLY A 9 11.278 0.095 0.431 1.00 0.14 N ATOM 149 CA GLY A 9 12.045 1.051 -0.406 1.00 0.18 C ATOM 150 C GLY A 9 13.531 0.735 -0.292 1.00 0.20 C ATOM 151 O GLY A 9 13.958 0.042 0.609 1.00 0.24 O ATOM 0 H GLY A 9 10.993 0.451 1.343 1.00 0.14 H new ATOM 0 HA2 GLY A 9 11.725 0.981 -1.446 1.00 0.18 H new ATOM 0 HA3 GLY A 9 11.852 2.073 -0.081 1.00 0.18 H new ATOM 155 N LYS A 10 14.330 1.261 -1.172 1.00 0.24 N ATOM 156 CA LYS A 10 15.790 1.012 -1.079 1.00 0.30 C ATOM 157 C LYS A 10 16.311 1.685 0.192 1.00 0.34 C ATOM 158 O LYS A 10 17.154 1.158 0.890 1.00 0.52 O ATOM 159 CB LYS A 10 16.491 1.595 -2.307 1.00 0.38 C ATOM 160 CG LYS A 10 17.984 1.270 -2.237 1.00 1.13 C ATOM 161 CD LYS A 10 18.687 1.760 -3.511 1.00 1.51 C ATOM 162 CE LYS A 10 18.228 0.941 -4.729 1.00 2.19 C ATOM 163 NZ LYS A 10 19.293 0.970 -5.771 1.00 2.71 N ATOM 0 H LYS A 10 14.036 1.851 -1.950 1.00 0.24 H new ATOM 0 HA LYS A 10 15.990 -0.059 -1.041 1.00 0.30 H new ATOM 0 HB2 LYS A 10 16.059 1.181 -3.218 1.00 0.38 H new ATOM 0 HB3 LYS A 10 16.343 2.674 -2.347 1.00 0.38 H new ATOM 0 HG2 LYS A 10 18.427 1.744 -1.361 1.00 1.13 H new ATOM 0 HG3 LYS A 10 18.126 0.195 -2.124 1.00 1.13 H new ATOM 0 HD2 LYS A 10 18.467 2.815 -3.671 1.00 1.51 H new ATOM 0 HD3 LYS A 10 19.767 1.674 -3.393 1.00 1.51 H new ATOM 0 HE2 LYS A 10 18.021 -0.087 -4.433 1.00 2.19 H new ATOM 0 HE3 LYS A 10 17.301 1.351 -5.129 1.00 2.19 H new ATOM 0 HZ1 LYS A 10 18.986 0.417 -6.597 1.00 2.71 H new ATOM 0 HZ2 LYS A 10 19.470 1.953 -6.059 1.00 2.71 H new ATOM 0 HZ3 LYS A 10 20.167 0.560 -5.385 1.00 2.71 H new ATOM 177 N THR A 11 15.799 2.855 0.490 1.00 0.41 N ATOM 178 CA THR A 11 16.233 3.600 1.715 1.00 0.53 C ATOM 179 C THR A 11 15.084 3.641 2.728 1.00 0.44 C ATOM 180 O THR A 11 15.300 3.777 3.916 1.00 0.49 O ATOM 181 CB THR A 11 16.607 5.032 1.321 1.00 0.71 C ATOM 182 OG1 THR A 11 17.731 5.005 0.452 1.00 0.78 O ATOM 183 CG2 THR A 11 16.949 5.837 2.575 1.00 0.92 C ATOM 0 H THR A 11 15.091 3.331 -0.069 1.00 0.41 H new ATOM 0 HA THR A 11 17.092 3.099 2.162 1.00 0.53 H new ATOM 0 HB THR A 11 15.764 5.499 0.811 1.00 0.71 H new ATOM 0 HG1 THR A 11 17.970 5.921 0.198 1.00 0.78 H new ATOM 0 HG21 THR A 11 17.215 6.856 2.292 1.00 0.92 H new ATOM 0 HG22 THR A 11 16.086 5.859 3.240 1.00 0.92 H new ATOM 0 HG23 THR A 11 17.791 5.371 3.088 1.00 0.92 H new ATOM 191 N LEU A 12 13.862 3.532 2.265 1.00 0.33 N ATOM 192 CA LEU A 12 12.687 3.571 3.196 1.00 0.30 C ATOM 193 C LEU A 12 12.145 2.153 3.412 1.00 0.30 C ATOM 194 O LEU A 12 11.786 1.470 2.472 1.00 0.60 O ATOM 195 CB LEU A 12 11.589 4.448 2.576 1.00 0.35 C ATOM 196 CG LEU A 12 10.382 4.567 3.528 1.00 0.46 C ATOM 197 CD1 LEU A 12 10.753 5.405 4.763 1.00 0.53 C ATOM 198 CD2 LEU A 12 9.222 5.239 2.781 1.00 0.55 C ATOM 0 H LEU A 12 13.626 3.417 1.279 1.00 0.33 H new ATOM 0 HA LEU A 12 12.997 3.984 4.156 1.00 0.30 H new ATOM 0 HB2 LEU A 12 11.987 5.439 2.361 1.00 0.35 H new ATOM 0 HB3 LEU A 12 11.268 4.020 1.626 1.00 0.35 H new ATOM 0 HG LEU A 12 10.087 3.571 3.859 1.00 0.46 H new ATOM 0 HD11 LEU A 12 9.890 5.479 5.425 1.00 0.53 H new ATOM 0 HD12 LEU A 12 11.577 4.927 5.293 1.00 0.53 H new ATOM 0 HD13 LEU A 12 11.055 6.404 4.448 1.00 0.53 H new ATOM 0 HD21 LEU A 12 8.363 5.328 3.447 1.00 0.55 H new ATOM 0 HD22 LEU A 12 9.529 6.231 2.450 1.00 0.55 H new ATOM 0 HD23 LEU A 12 8.949 4.636 1.915 1.00 0.55 H new ATOM 210 N LYS A 13 12.061 1.714 4.645 1.00 0.20 N ATOM 211 CA LYS A 13 11.517 0.349 4.937 1.00 0.18 C ATOM 212 C LYS A 13 10.526 0.446 6.099 1.00 0.21 C ATOM 213 O LYS A 13 10.838 0.957 7.156 1.00 0.29 O ATOM 214 CB LYS A 13 12.659 -0.592 5.324 1.00 0.20 C ATOM 215 CG LYS A 13 13.524 -0.883 4.097 1.00 0.28 C ATOM 216 CD LYS A 13 14.670 -1.827 4.487 1.00 0.81 C ATOM 217 CE LYS A 13 14.114 -3.196 4.919 1.00 1.32 C ATOM 218 NZ LYS A 13 13.836 -3.179 6.383 1.00 2.02 N ATOM 0 H LYS A 13 12.348 2.246 5.467 1.00 0.20 H new ATOM 0 HA LYS A 13 11.016 -0.041 4.051 1.00 0.18 H new ATOM 0 HB2 LYS A 13 13.265 -0.141 6.110 1.00 0.20 H new ATOM 0 HB3 LYS A 13 12.257 -1.522 5.726 1.00 0.20 H new ATOM 0 HG2 LYS A 13 12.918 -1.335 3.312 1.00 0.28 H new ATOM 0 HG3 LYS A 13 13.926 0.047 3.694 1.00 0.28 H new ATOM 0 HD2 LYS A 13 15.349 -1.953 3.644 1.00 0.81 H new ATOM 0 HD3 LYS A 13 15.249 -1.390 5.300 1.00 0.81 H new ATOM 0 HE2 LYS A 13 13.201 -3.420 4.367 1.00 1.32 H new ATOM 0 HE3 LYS A 13 14.831 -3.983 4.683 1.00 1.32 H new ATOM 0 HZ1 LYS A 13 14.312 -3.985 6.836 1.00 2.02 H new ATOM 0 HZ2 LYS A 13 14.191 -2.292 6.793 1.00 2.02 H new ATOM 0 HZ3 LYS A 13 12.811 -3.248 6.542 1.00 2.02 H new ATOM 232 N GLY A 14 9.339 -0.045 5.908 1.00 0.19 N ATOM 233 CA GLY A 14 8.340 0.021 7.010 1.00 0.24 C ATOM 234 C GLY A 14 6.987 -0.510 6.541 1.00 0.20 C ATOM 235 O GLY A 14 6.852 -1.046 5.459 1.00 0.19 O ATOM 0 H GLY A 14 9.016 -0.486 5.047 1.00 0.19 H new ATOM 0 HA2 GLY A 14 8.691 -0.562 7.861 1.00 0.24 H new ATOM 0 HA3 GLY A 14 8.234 1.051 7.351 1.00 0.24 H new ATOM 239 N GLU A 15 5.982 -0.354 7.359 1.00 0.19 N ATOM 240 CA GLU A 15 4.620 -0.833 6.990 1.00 0.18 C ATOM 241 C GLU A 15 3.575 0.068 7.651 1.00 0.18 C ATOM 242 O GLU A 15 3.845 0.739 8.627 1.00 0.24 O ATOM 243 CB GLU A 15 4.444 -2.276 7.470 1.00 0.23 C ATOM 244 CG GLU A 15 4.638 -2.346 8.987 1.00 0.43 C ATOM 245 CD GLU A 15 4.495 -3.797 9.453 1.00 0.86 C ATOM 246 OE1 GLU A 15 3.954 -4.590 8.700 1.00 1.51 O ATOM 247 OE2 GLU A 15 4.930 -4.090 10.555 1.00 1.68 O ATOM 0 H GLU A 15 6.047 0.089 8.275 1.00 0.19 H new ATOM 0 HA GLU A 15 4.494 -0.798 5.908 1.00 0.18 H new ATOM 0 HB2 GLU A 15 3.451 -2.639 7.204 1.00 0.23 H new ATOM 0 HB3 GLU A 15 5.164 -2.925 6.972 1.00 0.23 H new ATOM 0 HG2 GLU A 15 5.622 -1.961 9.257 1.00 0.43 H new ATOM 0 HG3 GLU A 15 3.902 -1.718 9.488 1.00 0.43 H new ATOM 254 N THR A 16 2.386 0.091 7.120 1.00 0.16 N ATOM 255 CA THR A 16 1.321 0.955 7.709 1.00 0.17 C ATOM 256 C THR A 16 -0.051 0.379 7.366 1.00 0.16 C ATOM 257 O THR A 16 -0.171 -0.524 6.561 1.00 0.25 O ATOM 258 CB THR A 16 1.438 2.372 7.141 1.00 0.18 C ATOM 259 OG1 THR A 16 0.402 3.182 7.679 1.00 0.34 O ATOM 260 CG2 THR A 16 1.318 2.327 5.617 1.00 0.30 C ATOM 0 H THR A 16 2.103 -0.450 6.303 1.00 0.16 H new ATOM 0 HA THR A 16 1.440 0.988 8.792 1.00 0.17 H new ATOM 0 HB THR A 16 2.406 2.793 7.411 1.00 0.18 H new ATOM 0 HG1 THR A 16 0.476 4.090 7.318 1.00 0.34 H new ATOM 0 HG21 THR A 16 1.402 3.337 5.215 1.00 0.30 H new ATOM 0 HG22 THR A 16 2.115 1.707 5.207 1.00 0.30 H new ATOM 0 HG23 THR A 16 0.352 1.905 5.340 1.00 0.30 H new ATOM 268 N THR A 17 -1.093 0.898 7.968 1.00 0.15 N ATOM 269 CA THR A 17 -2.470 0.397 7.683 1.00 0.14 C ATOM 270 C THR A 17 -3.420 1.584 7.555 1.00 0.15 C ATOM 271 O THR A 17 -3.144 2.674 8.015 1.00 0.21 O ATOM 272 CB THR A 17 -2.944 -0.505 8.825 1.00 0.16 C ATOM 273 OG1 THR A 17 -2.827 0.191 10.058 1.00 0.19 O ATOM 274 CG2 THR A 17 -2.098 -1.779 8.870 1.00 0.20 C ATOM 0 H THR A 17 -1.046 1.654 8.651 1.00 0.15 H new ATOM 0 HA THR A 17 -2.459 -0.174 6.754 1.00 0.14 H new ATOM 0 HB THR A 17 -3.986 -0.777 8.658 1.00 0.16 H new ATOM 0 HG1 THR A 17 -3.132 -0.386 10.789 1.00 0.19 H new ATOM 0 HG21 THR A 17 -2.442 -2.415 9.685 1.00 0.20 H new ATOM 0 HG22 THR A 17 -2.196 -2.314 7.926 1.00 0.20 H new ATOM 0 HG23 THR A 17 -1.053 -1.516 9.031 1.00 0.20 H new ATOM 282 N THR A 18 -4.538 1.375 6.926 1.00 0.13 N ATOM 283 CA THR A 18 -5.518 2.481 6.755 1.00 0.16 C ATOM 284 C THR A 18 -6.910 1.877 6.590 1.00 0.14 C ATOM 285 O THR A 18 -7.054 0.724 6.235 1.00 0.12 O ATOM 286 CB THR A 18 -5.147 3.298 5.507 1.00 0.19 C ATOM 287 OG1 THR A 18 -5.905 4.500 5.490 1.00 0.23 O ATOM 288 CG2 THR A 18 -5.442 2.492 4.235 1.00 0.18 C ATOM 0 H THR A 18 -4.818 0.482 6.520 1.00 0.13 H new ATOM 0 HA THR A 18 -5.505 3.138 7.625 1.00 0.16 H new ATOM 0 HB THR A 18 -4.083 3.530 5.539 1.00 0.19 H new ATOM 0 HG1 THR A 18 -5.669 5.024 4.696 1.00 0.23 H new ATOM 0 HG21 THR A 18 -5.174 3.083 3.359 1.00 0.18 H new ATOM 0 HG22 THR A 18 -4.858 1.572 4.244 1.00 0.18 H new ATOM 0 HG23 THR A 18 -6.504 2.248 4.197 1.00 0.18 H new ATOM 296 N GLU A 19 -7.941 2.642 6.837 1.00 0.17 N ATOM 297 CA GLU A 19 -9.330 2.116 6.690 1.00 0.19 C ATOM 298 C GLU A 19 -9.902 2.619 5.369 1.00 0.20 C ATOM 299 O GLU A 19 -9.812 3.787 5.049 1.00 0.28 O ATOM 300 CB GLU A 19 -10.195 2.619 7.850 1.00 0.27 C ATOM 301 CG GLU A 19 -11.614 2.060 7.710 1.00 1.13 C ATOM 302 CD GLU A 19 -12.457 2.493 8.909 1.00 1.66 C ATOM 303 OE1 GLU A 19 -11.892 3.048 9.838 1.00 2.16 O ATOM 304 OE2 GLU A 19 -13.655 2.264 8.880 1.00 2.22 O ATOM 0 H GLU A 19 -7.880 3.615 7.136 1.00 0.17 H new ATOM 0 HA GLU A 19 -9.320 1.026 6.701 1.00 0.19 H new ATOM 0 HB2 GLU A 19 -9.763 2.308 8.801 1.00 0.27 H new ATOM 0 HB3 GLU A 19 -10.221 3.709 7.852 1.00 0.27 H new ATOM 0 HG2 GLU A 19 -12.067 2.418 6.786 1.00 1.13 H new ATOM 0 HG3 GLU A 19 -11.583 0.972 7.649 1.00 1.13 H new ATOM 311 N ALA A 20 -10.484 1.748 4.591 1.00 0.20 N ATOM 312 CA ALA A 20 -11.053 2.180 3.284 1.00 0.24 C ATOM 313 C ALA A 20 -12.274 1.317 2.958 1.00 0.28 C ATOM 314 O ALA A 20 -12.317 0.142 3.260 1.00 0.39 O ATOM 315 CB ALA A 20 -9.986 2.013 2.193 1.00 0.25 C ATOM 0 H ALA A 20 -10.590 0.756 4.804 1.00 0.20 H new ATOM 0 HA ALA A 20 -11.356 3.226 3.334 1.00 0.24 H new ATOM 0 HB1 ALA A 20 -10.395 2.327 1.233 1.00 0.25 H new ATOM 0 HB2 ALA A 20 -9.118 2.626 2.436 1.00 0.25 H new ATOM 0 HB3 ALA A 20 -9.686 0.967 2.135 1.00 0.25 H new ATOM 321 N VAL A 21 -13.271 1.901 2.358 1.00 0.27 N ATOM 322 CA VAL A 21 -14.497 1.124 2.026 1.00 0.33 C ATOM 323 C VAL A 21 -14.139 -0.036 1.094 1.00 0.29 C ATOM 324 O VAL A 21 -14.783 -1.066 1.101 1.00 0.38 O ATOM 325 CB VAL A 21 -15.515 2.039 1.343 1.00 0.39 C ATOM 326 CG1 VAL A 21 -16.051 3.052 2.356 1.00 0.48 C ATOM 327 CG2 VAL A 21 -14.841 2.783 0.189 1.00 0.55 C ATOM 0 H VAL A 21 -13.291 2.883 2.083 1.00 0.27 H new ATOM 0 HA VAL A 21 -14.929 0.725 2.944 1.00 0.33 H new ATOM 0 HB VAL A 21 -16.339 1.439 0.957 1.00 0.39 H new ATOM 0 HG11 VAL A 21 -16.776 3.704 1.869 1.00 0.48 H new ATOM 0 HG12 VAL A 21 -16.533 2.524 3.179 1.00 0.48 H new ATOM 0 HG13 VAL A 21 -15.227 3.651 2.743 1.00 0.48 H new ATOM 0 HG21 VAL A 21 -15.567 3.435 -0.297 1.00 0.55 H new ATOM 0 HG22 VAL A 21 -14.016 3.382 0.575 1.00 0.55 H new ATOM 0 HG23 VAL A 21 -14.459 2.063 -0.534 1.00 0.55 H new ATOM 337 N ASP A 22 -13.124 0.118 0.288 1.00 0.23 N ATOM 338 CA ASP A 22 -12.750 -0.991 -0.637 1.00 0.24 C ATOM 339 C ASP A 22 -11.294 -0.838 -1.084 1.00 0.20 C ATOM 340 O ASP A 22 -10.624 0.127 -0.764 1.00 0.26 O ATOM 341 CB ASP A 22 -13.667 -0.964 -1.862 1.00 0.27 C ATOM 342 CG ASP A 22 -13.427 0.324 -2.651 1.00 0.40 C ATOM 343 OD1 ASP A 22 -12.852 1.240 -2.088 1.00 0.98 O ATOM 344 OD2 ASP A 22 -13.822 0.371 -3.805 1.00 1.16 O ATOM 0 H ASP A 22 -12.543 0.954 0.229 1.00 0.23 H new ATOM 0 HA ASP A 22 -12.862 -1.942 -0.115 1.00 0.24 H new ATOM 0 HB2 ASP A 22 -13.474 -1.831 -2.493 1.00 0.27 H new ATOM 0 HB3 ASP A 22 -14.710 -1.023 -1.550 1.00 0.27 H new ATOM 349 N ALA A 23 -10.802 -1.799 -1.813 1.00 0.19 N ATOM 350 CA ALA A 23 -9.389 -1.749 -2.281 1.00 0.18 C ATOM 351 C ALA A 23 -9.206 -0.620 -3.300 1.00 0.19 C ATOM 352 O ALA A 23 -8.187 0.043 -3.320 1.00 0.26 O ATOM 353 CB ALA A 23 -9.033 -3.084 -2.937 1.00 0.23 C ATOM 0 H ALA A 23 -11.323 -2.625 -2.108 1.00 0.19 H new ATOM 0 HA ALA A 23 -8.736 -1.564 -1.428 1.00 0.18 H new ATOM 0 HB1 ALA A 23 -8.000 -3.055 -3.283 1.00 0.23 H new ATOM 0 HB2 ALA A 23 -9.151 -3.889 -2.211 1.00 0.23 H new ATOM 0 HB3 ALA A 23 -9.694 -3.260 -3.785 1.00 0.23 H new ATOM 359 N ALA A 24 -10.166 -0.404 -4.157 1.00 0.22 N ATOM 360 CA ALA A 24 -10.026 0.669 -5.182 1.00 0.24 C ATOM 361 C ALA A 24 -9.703 2.007 -4.512 1.00 0.22 C ATOM 362 O ALA A 24 -8.929 2.788 -5.030 1.00 0.27 O ATOM 363 CB ALA A 24 -11.330 0.790 -5.974 1.00 0.29 C ATOM 0 H ALA A 24 -11.042 -0.925 -4.192 1.00 0.22 H new ATOM 0 HA ALA A 24 -9.210 0.410 -5.857 1.00 0.24 H new ATOM 0 HB1 ALA A 24 -11.229 1.575 -6.724 1.00 0.29 H new ATOM 0 HB2 ALA A 24 -11.545 -0.158 -6.467 1.00 0.29 H new ATOM 0 HB3 ALA A 24 -12.146 1.040 -5.296 1.00 0.29 H new ATOM 369 N THR A 25 -10.267 2.289 -3.360 1.00 0.20 N ATOM 370 CA THR A 25 -9.973 3.571 -2.662 1.00 0.21 C ATOM 371 C THR A 25 -8.563 3.538 -2.082 1.00 0.17 C ATOM 372 O THR A 25 -7.867 4.533 -2.050 1.00 0.23 O ATOM 373 CB THR A 25 -10.995 3.795 -1.549 1.00 0.25 C ATOM 374 OG1 THR A 25 -11.126 2.605 -0.784 1.00 0.44 O ATOM 375 CG2 THR A 25 -12.344 4.165 -2.166 1.00 0.36 C ATOM 0 H THR A 25 -10.923 1.677 -2.874 1.00 0.20 H new ATOM 0 HA THR A 25 -10.038 4.392 -3.376 1.00 0.21 H new ATOM 0 HB THR A 25 -10.661 4.605 -0.901 1.00 0.25 H new ATOM 0 HG1 THR A 25 -11.834 2.046 -1.167 1.00 0.44 H new ATOM 0 HG21 THR A 25 -13.075 4.325 -1.373 1.00 0.36 H new ATOM 0 HG22 THR A 25 -12.238 5.078 -2.752 1.00 0.36 H new ATOM 0 HG23 THR A 25 -12.682 3.356 -2.813 1.00 0.36 H new ATOM 383 N ALA A 26 -8.138 2.395 -1.621 1.00 0.12 N ATOM 384 CA ALA A 26 -6.773 2.287 -1.040 1.00 0.12 C ATOM 385 C ALA A 26 -5.748 2.667 -2.106 1.00 0.13 C ATOM 386 O ALA A 26 -4.744 3.292 -1.827 1.00 0.18 O ATOM 387 CB ALA A 26 -6.539 0.851 -0.577 1.00 0.12 C ATOM 0 H ALA A 26 -8.679 1.530 -1.622 1.00 0.12 H new ATOM 0 HA ALA A 26 -6.672 2.959 -0.188 1.00 0.12 H new ATOM 0 HB1 ALA A 26 -5.540 0.765 -0.150 1.00 0.12 H new ATOM 0 HB2 ALA A 26 -7.280 0.587 0.177 1.00 0.12 H new ATOM 0 HB3 ALA A 26 -6.630 0.175 -1.427 1.00 0.12 H new ATOM 393 N GLU A 27 -5.991 2.283 -3.316 1.00 0.13 N ATOM 394 CA GLU A 27 -5.009 2.620 -4.381 1.00 0.17 C ATOM 395 C GLU A 27 -4.829 4.136 -4.459 1.00 0.18 C ATOM 396 O GLU A 27 -3.726 4.629 -4.593 1.00 0.27 O ATOM 397 CB GLU A 27 -5.512 2.090 -5.724 1.00 0.21 C ATOM 398 CG GLU A 27 -5.439 0.564 -5.723 1.00 0.30 C ATOM 399 CD GLU A 27 -5.941 0.023 -7.062 1.00 0.31 C ATOM 400 OE1 GLU A 27 -6.479 0.803 -7.830 1.00 1.03 O ATOM 401 OE2 GLU A 27 -5.777 -1.163 -7.298 1.00 1.06 O ATOM 0 H GLU A 27 -6.812 1.758 -3.618 1.00 0.13 H new ATOM 0 HA GLU A 27 -4.050 2.159 -4.146 1.00 0.17 H new ATOM 0 HB2 GLU A 27 -6.538 2.416 -5.896 1.00 0.21 H new ATOM 0 HB3 GLU A 27 -4.908 2.494 -6.537 1.00 0.21 H new ATOM 0 HG2 GLU A 27 -4.413 0.240 -5.550 1.00 0.30 H new ATOM 0 HG3 GLU A 27 -6.042 0.162 -4.908 1.00 0.30 H new ATOM 408 N LYS A 28 -5.895 4.883 -4.376 1.00 0.17 N ATOM 409 CA LYS A 28 -5.770 6.366 -4.445 1.00 0.21 C ATOM 410 C LYS A 28 -5.093 6.901 -3.177 1.00 0.19 C ATOM 411 O LYS A 28 -4.256 7.780 -3.234 1.00 0.23 O ATOM 412 CB LYS A 28 -7.165 6.982 -4.565 1.00 0.28 C ATOM 413 CG LYS A 28 -7.834 6.484 -5.847 1.00 1.25 C ATOM 414 CD LYS A 28 -9.230 7.098 -5.968 1.00 1.32 C ATOM 415 CE LYS A 28 -9.892 6.598 -7.252 1.00 1.98 C ATOM 416 NZ LYS A 28 -11.171 7.330 -7.472 1.00 2.67 N ATOM 0 H LYS A 28 -6.846 4.531 -4.264 1.00 0.17 H new ATOM 0 HA LYS A 28 -5.165 6.632 -5.312 1.00 0.21 H new ATOM 0 HB2 LYS A 28 -7.769 6.712 -3.699 1.00 0.28 H new ATOM 0 HB3 LYS A 28 -7.094 8.070 -4.578 1.00 0.28 H new ATOM 0 HG2 LYS A 28 -7.230 6.755 -6.713 1.00 1.25 H new ATOM 0 HG3 LYS A 28 -7.904 5.396 -5.834 1.00 1.25 H new ATOM 0 HD2 LYS A 28 -9.836 6.826 -5.103 1.00 1.32 H new ATOM 0 HD3 LYS A 28 -9.162 8.186 -5.980 1.00 1.32 H new ATOM 0 HE2 LYS A 28 -9.224 6.749 -8.100 1.00 1.98 H new ATOM 0 HE3 LYS A 28 -10.082 5.527 -7.182 1.00 1.98 H new ATOM 0 HZ1 LYS A 28 -11.620 6.989 -8.346 1.00 2.67 H new ATOM 0 HZ2 LYS A 28 -11.809 7.164 -6.667 1.00 2.67 H new ATOM 0 HZ3 LYS A 28 -10.978 8.348 -7.557 1.00 2.67 H new ATOM 430 N VAL A 29 -5.466 6.393 -2.032 1.00 0.18 N ATOM 431 CA VAL A 29 -4.866 6.892 -0.760 1.00 0.18 C ATOM 432 C VAL A 29 -3.399 6.459 -0.644 1.00 0.15 C ATOM 433 O VAL A 29 -2.527 7.269 -0.395 1.00 0.18 O ATOM 434 CB VAL A 29 -5.665 6.329 0.423 1.00 0.18 C ATOM 435 CG1 VAL A 29 -4.932 6.616 1.738 1.00 0.20 C ATOM 436 CG2 VAL A 29 -7.045 6.988 0.462 1.00 0.23 C ATOM 0 H VAL A 29 -6.160 5.654 -1.923 1.00 0.18 H new ATOM 0 HA VAL A 29 -4.903 7.981 -0.754 1.00 0.18 H new ATOM 0 HB VAL A 29 -5.771 5.251 0.300 1.00 0.18 H new ATOM 0 HG11 VAL A 29 -5.508 6.212 2.571 1.00 0.20 H new ATOM 0 HG12 VAL A 29 -3.948 6.147 1.716 1.00 0.20 H new ATOM 0 HG13 VAL A 29 -4.818 7.693 1.864 1.00 0.20 H new ATOM 0 HG21 VAL A 29 -7.615 6.590 1.302 1.00 0.23 H new ATOM 0 HG22 VAL A 29 -6.930 8.066 0.580 1.00 0.23 H new ATOM 0 HG23 VAL A 29 -7.574 6.779 -0.468 1.00 0.23 H new ATOM 446 N PHE A 30 -3.116 5.195 -0.799 1.00 0.10 N ATOM 447 CA PHE A 30 -1.704 4.739 -0.668 1.00 0.09 C ATOM 448 C PHE A 30 -0.834 5.409 -1.736 1.00 0.10 C ATOM 449 O PHE A 30 0.301 5.764 -1.484 1.00 0.15 O ATOM 450 CB PHE A 30 -1.609 3.206 -0.809 1.00 0.10 C ATOM 451 CG PHE A 30 -2.020 2.509 0.486 1.00 0.09 C ATOM 452 CD1 PHE A 30 -1.409 2.839 1.712 1.00 0.09 C ATOM 453 CD2 PHE A 30 -3.016 1.519 0.457 1.00 0.10 C ATOM 454 CE1 PHE A 30 -1.798 2.184 2.887 1.00 0.10 C ATOM 455 CE2 PHE A 30 -3.396 0.867 1.639 1.00 0.10 C ATOM 456 CZ PHE A 30 -2.786 1.200 2.850 1.00 0.10 C ATOM 0 H PHE A 30 -3.795 4.464 -1.009 1.00 0.10 H new ATOM 0 HA PHE A 30 -1.345 5.022 0.321 1.00 0.09 H new ATOM 0 HB2 PHE A 30 -2.250 2.872 -1.625 1.00 0.10 H new ATOM 0 HB3 PHE A 30 -0.589 2.924 -1.070 1.00 0.10 H new ATOM 0 HD1 PHE A 30 -0.641 3.597 1.746 1.00 0.09 H new ATOM 0 HD2 PHE A 30 -3.490 1.259 -0.478 1.00 0.10 H new ATOM 0 HE1 PHE A 30 -1.331 2.442 3.826 1.00 0.10 H new ATOM 0 HE2 PHE A 30 -4.162 0.106 1.613 1.00 0.10 H new ATOM 0 HZ PHE A 30 -3.079 0.695 3.759 1.00 0.10 H new ATOM 466 N LYS A 31 -1.341 5.581 -2.926 1.00 0.10 N ATOM 467 CA LYS A 31 -0.516 6.224 -3.989 1.00 0.12 C ATOM 468 C LYS A 31 -0.112 7.631 -3.550 1.00 0.13 C ATOM 469 O LYS A 31 1.016 8.046 -3.736 1.00 0.16 O ATOM 470 CB LYS A 31 -1.319 6.297 -5.290 1.00 0.13 C ATOM 471 CG LYS A 31 -0.448 6.910 -6.390 1.00 0.21 C ATOM 472 CD LYS A 31 -1.208 6.895 -7.716 1.00 0.67 C ATOM 473 CE LYS A 31 -0.248 7.250 -8.852 1.00 1.32 C ATOM 474 NZ LYS A 31 0.817 6.212 -8.938 1.00 2.07 N ATOM 0 H LYS A 31 -2.282 5.307 -3.207 1.00 0.10 H new ATOM 0 HA LYS A 31 0.383 5.630 -4.155 1.00 0.12 H new ATOM 0 HB2 LYS A 31 -1.648 5.300 -5.584 1.00 0.13 H new ATOM 0 HB3 LYS A 31 -2.216 6.898 -5.144 1.00 0.13 H new ATOM 0 HG2 LYS A 31 -0.178 7.932 -6.126 1.00 0.21 H new ATOM 0 HG3 LYS A 31 0.482 6.349 -6.486 1.00 0.21 H new ATOM 0 HD2 LYS A 31 -1.644 5.911 -7.887 1.00 0.67 H new ATOM 0 HD3 LYS A 31 -2.032 7.608 -7.684 1.00 0.67 H new ATOM 0 HE2 LYS A 31 -0.790 7.311 -9.796 1.00 1.32 H new ATOM 0 HE3 LYS A 31 0.196 8.230 -8.676 1.00 1.32 H new ATOM 0 HZ1 LYS A 31 1.177 6.164 -9.912 1.00 2.07 H new ATOM 0 HZ2 LYS A 31 1.595 6.458 -8.293 1.00 2.07 H new ATOM 0 HZ3 LYS A 31 0.423 5.288 -8.669 1.00 2.07 H new ATOM 488 N GLN A 32 -1.012 8.369 -2.956 1.00 0.13 N ATOM 489 CA GLN A 32 -0.652 9.739 -2.498 1.00 0.16 C ATOM 490 C GLN A 32 0.348 9.620 -1.350 1.00 0.16 C ATOM 491 O GLN A 32 1.305 10.362 -1.262 1.00 0.19 O ATOM 492 CB GLN A 32 -1.911 10.467 -2.015 1.00 0.19 C ATOM 493 CG GLN A 32 -2.739 10.928 -3.221 1.00 0.28 C ATOM 494 CD GLN A 32 -2.124 12.200 -3.811 1.00 1.02 C ATOM 495 OE1 GLN A 32 -2.326 13.282 -3.294 1.00 1.84 O ATOM 496 NE2 GLN A 32 -1.372 12.118 -4.874 1.00 1.77 N ATOM 0 H GLN A 32 -1.973 8.084 -2.770 1.00 0.13 H new ATOM 0 HA GLN A 32 -0.210 10.304 -3.319 1.00 0.16 H new ATOM 0 HB2 GLN A 32 -2.506 9.805 -1.385 1.00 0.19 H new ATOM 0 HB3 GLN A 32 -1.634 11.325 -1.403 1.00 0.19 H new ATOM 0 HG2 GLN A 32 -2.769 10.142 -3.976 1.00 0.28 H new ATOM 0 HG3 GLN A 32 -3.769 11.117 -2.917 1.00 0.28 H new ATOM 0 HE21 GLN A 32 -1.201 11.211 -5.309 1.00 1.77 H new ATOM 0 HE22 GLN A 32 -0.955 12.960 -5.270 1.00 1.77 H new ATOM 505 N TYR A 33 0.130 8.679 -0.475 1.00 0.14 N ATOM 506 CA TYR A 33 1.064 8.490 0.666 1.00 0.15 C ATOM 507 C TYR A 33 2.454 8.183 0.117 1.00 0.16 C ATOM 508 O TYR A 33 3.436 8.789 0.499 1.00 0.19 O ATOM 509 CB TYR A 33 0.580 7.322 1.529 1.00 0.17 C ATOM 510 CG TYR A 33 1.457 7.187 2.753 1.00 0.19 C ATOM 511 CD1 TYR A 33 2.610 6.394 2.707 1.00 0.22 C ATOM 512 CD2 TYR A 33 1.109 7.849 3.937 1.00 0.21 C ATOM 513 CE1 TYR A 33 3.415 6.263 3.845 1.00 0.25 C ATOM 514 CE2 TYR A 33 1.915 7.718 5.075 1.00 0.24 C ATOM 515 CZ TYR A 33 3.068 6.925 5.029 1.00 0.26 C ATOM 516 OH TYR A 33 3.860 6.795 6.151 1.00 0.30 O ATOM 0 H TYR A 33 -0.658 8.031 -0.502 1.00 0.14 H new ATOM 0 HA TYR A 33 1.100 9.394 1.274 1.00 0.15 H new ATOM 0 HB2 TYR A 33 -0.455 7.485 1.829 1.00 0.17 H new ATOM 0 HB3 TYR A 33 0.603 6.398 0.951 1.00 0.17 H new ATOM 0 HD1 TYR A 33 2.878 5.883 1.794 1.00 0.22 H new ATOM 0 HD2 TYR A 33 0.219 8.460 3.973 1.00 0.21 H new ATOM 0 HE1 TYR A 33 4.304 5.651 3.810 1.00 0.25 H new ATOM 0 HE2 TYR A 33 1.647 8.229 5.988 1.00 0.24 H new ATOM 0 HH TYR A 33 3.477 7.320 6.884 1.00 0.30 H new ATOM 526 N ALA A 34 2.544 7.248 -0.789 1.00 0.15 N ATOM 527 CA ALA A 34 3.866 6.905 -1.380 1.00 0.18 C ATOM 528 C ALA A 34 4.430 8.128 -2.104 1.00 0.20 C ATOM 529 O ALA A 34 5.579 8.484 -1.934 1.00 0.25 O ATOM 530 CB ALA A 34 3.692 5.750 -2.370 1.00 0.20 C ATOM 0 H ALA A 34 1.757 6.706 -1.145 1.00 0.15 H new ATOM 0 HA ALA A 34 4.556 6.604 -0.592 1.00 0.18 H new ATOM 0 HB1 ALA A 34 4.658 5.495 -2.805 1.00 0.20 H new ATOM 0 HB2 ALA A 34 3.289 4.882 -1.849 1.00 0.20 H new ATOM 0 HB3 ALA A 34 3.005 6.050 -3.161 1.00 0.20 H new ATOM 536 N ASN A 35 3.633 8.775 -2.913 1.00 0.20 N ATOM 537 CA ASN A 35 4.140 9.969 -3.639 1.00 0.25 C ATOM 538 C ASN A 35 4.584 11.011 -2.615 1.00 0.26 C ATOM 539 O ASN A 35 5.623 11.625 -2.754 1.00 0.33 O ATOM 540 CB ASN A 35 3.036 10.542 -4.533 1.00 0.29 C ATOM 541 CG ASN A 35 2.778 9.578 -5.695 1.00 0.48 C ATOM 542 OD1 ASN A 35 3.654 8.832 -6.085 1.00 1.11 O ATOM 543 ND2 ASN A 35 1.605 9.560 -6.268 1.00 1.23 N ATOM 0 H ASN A 35 2.661 8.529 -3.100 1.00 0.20 H new ATOM 0 HA ASN A 35 4.985 9.691 -4.269 1.00 0.25 H new ATOM 0 HB2 ASN A 35 2.123 10.687 -3.956 1.00 0.29 H new ATOM 0 HB3 ASN A 35 3.331 11.520 -4.914 1.00 0.29 H new ATOM 0 HD21 ASN A 35 1.425 8.920 -7.042 1.00 1.23 H new ATOM 0 HD22 ASN A 35 0.868 10.186 -5.942 1.00 1.23 H new ATOM 550 N ASP A 36 3.814 11.215 -1.581 1.00 0.26 N ATOM 551 CA ASP A 36 4.207 12.211 -0.549 1.00 0.30 C ATOM 552 C ASP A 36 5.544 11.789 0.058 1.00 0.32 C ATOM 553 O ASP A 36 6.292 12.601 0.564 1.00 0.45 O ATOM 554 CB ASP A 36 3.138 12.250 0.546 1.00 0.38 C ATOM 555 CG ASP A 36 1.861 12.884 -0.009 1.00 0.58 C ATOM 556 OD1 ASP A 36 1.974 13.742 -0.867 1.00 1.29 O ATOM 557 OD2 ASP A 36 0.792 12.492 0.429 1.00 1.19 O ATOM 0 H ASP A 36 2.931 10.735 -1.408 1.00 0.26 H new ATOM 0 HA ASP A 36 4.301 13.200 -0.999 1.00 0.30 H new ATOM 0 HB2 ASP A 36 2.930 11.241 0.902 1.00 0.38 H new ATOM 0 HB3 ASP A 36 3.499 12.822 1.401 1.00 0.38 H new ATOM 562 N ASN A 37 5.849 10.515 0.016 1.00 0.33 N ATOM 563 CA ASN A 37 7.135 10.020 0.592 1.00 0.40 C ATOM 564 C ASN A 37 8.159 9.807 -0.525 1.00 0.42 C ATOM 565 O ASN A 37 9.216 9.250 -0.306 1.00 0.59 O ATOM 566 CB ASN A 37 6.888 8.687 1.301 1.00 0.43 C ATOM 567 CG ASN A 37 5.874 8.889 2.428 1.00 0.48 C ATOM 568 OD1 ASN A 37 5.027 8.048 2.657 1.00 0.64 O ATOM 569 ND2 ASN A 37 5.921 9.980 3.143 1.00 0.59 N ATOM 0 H ASN A 37 5.257 9.793 -0.396 1.00 0.33 H new ATOM 0 HA ASN A 37 7.518 10.756 1.299 1.00 0.40 H new ATOM 0 HB2 ASN A 37 6.516 7.949 0.591 1.00 0.43 H new ATOM 0 HB3 ASN A 37 7.823 8.299 1.704 1.00 0.43 H new ATOM 0 HD21 ASN A 37 5.247 10.127 3.894 1.00 0.59 H new ATOM 0 HD22 ASN A 37 6.632 10.686 2.951 1.00 0.59 H new ATOM 576 N GLY A 38 7.867 10.251 -1.719 1.00 0.32 N ATOM 577 CA GLY A 38 8.841 10.075 -2.834 1.00 0.38 C ATOM 578 C GLY A 38 9.098 8.588 -3.074 1.00 0.39 C ATOM 579 O GLY A 38 10.194 8.190 -3.417 1.00 0.72 O ATOM 0 H GLY A 38 7.000 10.726 -1.969 1.00 0.32 H new ATOM 0 HA2 GLY A 38 8.454 10.537 -3.742 1.00 0.38 H new ATOM 0 HA3 GLY A 38 9.777 10.580 -2.594 1.00 0.38 H new ATOM 583 N VAL A 39 8.097 7.760 -2.898 1.00 0.24 N ATOM 584 CA VAL A 39 8.269 6.287 -3.111 1.00 0.22 C ATOM 585 C VAL A 39 7.506 5.848 -4.364 1.00 0.25 C ATOM 586 O VAL A 39 6.331 6.117 -4.515 1.00 0.40 O ATOM 587 CB VAL A 39 7.716 5.543 -1.894 1.00 0.23 C ATOM 588 CG1 VAL A 39 7.783 4.033 -2.138 1.00 0.26 C ATOM 589 CG2 VAL A 39 8.551 5.900 -0.657 1.00 0.32 C ATOM 0 H VAL A 39 7.159 8.044 -2.613 1.00 0.24 H new ATOM 0 HA VAL A 39 9.327 6.059 -3.241 1.00 0.22 H new ATOM 0 HB VAL A 39 6.679 5.835 -1.731 1.00 0.23 H new ATOM 0 HG11 VAL A 39 7.388 3.506 -1.269 1.00 0.26 H new ATOM 0 HG12 VAL A 39 7.189 3.780 -3.016 1.00 0.26 H new ATOM 0 HG13 VAL A 39 8.819 3.737 -2.302 1.00 0.26 H new ATOM 0 HG21 VAL A 39 8.159 5.371 0.212 1.00 0.32 H new ATOM 0 HG22 VAL A 39 9.588 5.608 -0.822 1.00 0.32 H new ATOM 0 HG23 VAL A 39 8.500 6.974 -0.481 1.00 0.32 H new ATOM 599 N ASP A 40 8.170 5.154 -5.251 1.00 0.27 N ATOM 600 CA ASP A 40 7.512 4.653 -6.501 1.00 0.29 C ATOM 601 C ASP A 40 7.381 3.131 -6.408 1.00 0.26 C ATOM 602 O ASP A 40 6.514 2.614 -5.742 1.00 0.36 O ATOM 603 CB ASP A 40 8.373 5.015 -7.713 1.00 0.39 C ATOM 604 CG ASP A 40 8.325 6.527 -7.945 1.00 0.66 C ATOM 605 OD1 ASP A 40 7.398 7.151 -7.458 1.00 1.33 O ATOM 606 OD2 ASP A 40 9.215 7.032 -8.608 1.00 1.21 O ATOM 0 H ASP A 40 9.156 4.908 -5.163 1.00 0.27 H new ATOM 0 HA ASP A 40 6.528 5.108 -6.611 1.00 0.29 H new ATOM 0 HB2 ASP A 40 9.402 4.695 -7.549 1.00 0.39 H new ATOM 0 HB3 ASP A 40 8.013 4.490 -8.597 1.00 0.39 H new ATOM 611 N GLY A 41 8.273 2.424 -7.043 1.00 0.20 N ATOM 612 CA GLY A 41 8.279 0.935 -6.984 1.00 0.22 C ATOM 613 C GLY A 41 7.098 0.332 -7.739 1.00 0.18 C ATOM 614 O GLY A 41 6.103 0.979 -8.000 1.00 0.26 O ATOM 0 H GLY A 41 9.016 2.826 -7.614 1.00 0.20 H new ATOM 0 HA2 GLY A 41 9.211 0.558 -7.406 1.00 0.22 H new ATOM 0 HA3 GLY A 41 8.248 0.613 -5.943 1.00 0.22 H new ATOM 618 N GLU A 42 7.208 -0.926 -8.063 1.00 0.13 N ATOM 619 CA GLU A 42 6.102 -1.616 -8.772 1.00 0.15 C ATOM 620 C GLU A 42 4.997 -1.869 -7.755 1.00 0.14 C ATOM 621 O GLU A 42 5.265 -2.229 -6.628 1.00 0.18 O ATOM 622 CB GLU A 42 6.607 -2.945 -9.334 1.00 0.21 C ATOM 623 CG GLU A 42 7.742 -2.676 -10.325 1.00 0.31 C ATOM 624 CD GLU A 42 8.254 -4.000 -10.893 1.00 1.28 C ATOM 625 OE1 GLU A 42 7.861 -5.034 -10.378 1.00 1.98 O ATOM 626 OE2 GLU A 42 9.033 -3.958 -11.831 1.00 2.07 O ATOM 0 H GLU A 42 8.023 -1.507 -7.865 1.00 0.13 H new ATOM 0 HA GLU A 42 5.730 -1.010 -9.598 1.00 0.15 H new ATOM 0 HB2 GLU A 42 6.959 -3.585 -8.525 1.00 0.21 H new ATOM 0 HB3 GLU A 42 5.794 -3.476 -9.830 1.00 0.21 H new ATOM 0 HG2 GLU A 42 7.388 -2.035 -11.133 1.00 0.31 H new ATOM 0 HG3 GLU A 42 8.553 -2.144 -9.828 1.00 0.31 H new ATOM 633 N TRP A 43 3.762 -1.663 -8.121 1.00 0.13 N ATOM 634 CA TRP A 43 2.645 -1.862 -7.149 1.00 0.11 C ATOM 635 C TRP A 43 1.969 -3.213 -7.358 1.00 0.11 C ATOM 636 O TRP A 43 1.675 -3.616 -8.467 1.00 0.13 O ATOM 637 CB TRP A 43 1.622 -0.748 -7.355 1.00 0.12 C ATOM 638 CG TRP A 43 2.183 0.533 -6.833 1.00 0.12 C ATOM 639 CD1 TRP A 43 3.006 1.360 -7.516 1.00 0.13 C ATOM 640 CD2 TRP A 43 1.979 1.138 -5.529 1.00 0.12 C ATOM 641 NE1 TRP A 43 3.321 2.439 -6.709 1.00 0.13 N ATOM 642 CE2 TRP A 43 2.706 2.349 -5.474 1.00 0.12 C ATOM 643 CE3 TRP A 43 1.236 0.756 -4.400 1.00 0.11 C ATOM 644 CZ2 TRP A 43 2.695 3.152 -4.335 1.00 0.12 C ATOM 645 CZ3 TRP A 43 1.220 1.561 -3.252 1.00 0.11 C ATOM 646 CH2 TRP A 43 1.946 2.757 -3.219 1.00 0.12 C ATOM 0 H TRP A 43 3.475 -1.365 -9.053 1.00 0.13 H new ATOM 0 HA TRP A 43 3.047 -1.837 -6.136 1.00 0.11 H new ATOM 0 HB2 TRP A 43 1.381 -0.649 -8.414 1.00 0.12 H new ATOM 0 HB3 TRP A 43 0.693 -0.990 -6.838 1.00 0.12 H new ATOM 0 HD1 TRP A 43 3.359 1.204 -8.525 1.00 0.13 H new ATOM 0 HE1 TRP A 43 3.932 3.206 -6.990 1.00 0.13 H new ATOM 0 HE3 TRP A 43 0.672 -0.165 -4.416 1.00 0.11 H new ATOM 0 HZ2 TRP A 43 3.260 4.072 -4.313 1.00 0.12 H new ATOM 0 HZ3 TRP A 43 0.645 1.257 -2.390 1.00 0.11 H new ATOM 0 HH2 TRP A 43 1.929 3.375 -2.334 1.00 0.12 H new ATOM 657 N THR A 44 1.701 -3.906 -6.280 1.00 0.10 N ATOM 658 CA THR A 44 1.016 -5.232 -6.367 1.00 0.10 C ATOM 659 C THR A 44 -0.083 -5.273 -5.304 1.00 0.11 C ATOM 660 O THR A 44 0.022 -4.642 -4.272 1.00 0.22 O ATOM 661 CB THR A 44 2.028 -6.349 -6.101 1.00 0.12 C ATOM 662 OG1 THR A 44 2.574 -6.191 -4.799 1.00 0.22 O ATOM 663 CG2 THR A 44 3.149 -6.282 -7.139 1.00 0.22 C ATOM 0 H THR A 44 1.930 -3.606 -5.332 1.00 0.10 H new ATOM 0 HA THR A 44 0.587 -5.372 -7.359 1.00 0.10 H new ATOM 0 HB THR A 44 1.530 -7.316 -6.171 1.00 0.12 H new ATOM 0 HG1 THR A 44 2.931 -5.284 -4.702 1.00 0.22 H new ATOM 0 HG21 THR A 44 3.869 -7.078 -6.949 1.00 0.22 H new ATOM 0 HG22 THR A 44 2.728 -6.404 -8.137 1.00 0.22 H new ATOM 0 HG23 THR A 44 3.650 -5.316 -7.072 1.00 0.22 H new ATOM 671 N TYR A 45 -1.148 -5.995 -5.556 1.00 0.09 N ATOM 672 CA TYR A 45 -2.275 -6.062 -4.569 1.00 0.09 C ATOM 673 C TYR A 45 -2.755 -7.506 -4.418 1.00 0.10 C ATOM 674 O TYR A 45 -2.955 -8.213 -5.385 1.00 0.10 O ATOM 675 CB TYR A 45 -3.425 -5.180 -5.071 1.00 0.10 C ATOM 676 CG TYR A 45 -4.673 -5.420 -4.244 1.00 0.10 C ATOM 677 CD1 TYR A 45 -4.783 -4.874 -2.960 1.00 0.10 C ATOM 678 CD2 TYR A 45 -5.718 -6.192 -4.768 1.00 0.10 C ATOM 679 CE1 TYR A 45 -5.938 -5.099 -2.200 1.00 0.11 C ATOM 680 CE2 TYR A 45 -6.873 -6.415 -4.010 1.00 0.11 C ATOM 681 CZ TYR A 45 -6.984 -5.867 -2.727 1.00 0.11 C ATOM 682 OH TYR A 45 -8.123 -6.088 -1.980 1.00 0.12 O ATOM 0 H TYR A 45 -1.287 -6.543 -6.405 1.00 0.09 H new ATOM 0 HA TYR A 45 -1.933 -5.706 -3.597 1.00 0.09 H new ATOM 0 HB2 TYR A 45 -3.139 -4.130 -5.013 1.00 0.10 H new ATOM 0 HB3 TYR A 45 -3.628 -5.398 -6.120 1.00 0.10 H new ATOM 0 HD1 TYR A 45 -3.977 -4.279 -2.555 1.00 0.10 H new ATOM 0 HD2 TYR A 45 -5.632 -6.615 -5.758 1.00 0.10 H new ATOM 0 HE1 TYR A 45 -6.022 -4.680 -1.208 1.00 0.11 H new ATOM 0 HE2 TYR A 45 -7.678 -7.010 -4.415 1.00 0.11 H new ATOM 0 HH TYR A 45 -8.750 -6.639 -2.494 1.00 0.12 H new ATOM 692 N ASP A 46 -2.954 -7.932 -3.197 1.00 0.10 N ATOM 693 CA ASP A 46 -3.442 -9.321 -2.936 1.00 0.12 C ATOM 694 C ASP A 46 -4.864 -9.244 -2.377 1.00 0.13 C ATOM 695 O ASP A 46 -5.081 -8.814 -1.261 1.00 0.19 O ATOM 696 CB ASP A 46 -2.520 -9.990 -1.913 1.00 0.13 C ATOM 697 CG ASP A 46 -2.987 -11.424 -1.649 1.00 0.17 C ATOM 698 OD1 ASP A 46 -4.146 -11.707 -1.903 1.00 0.24 O ATOM 699 OD2 ASP A 46 -2.175 -12.215 -1.200 1.00 0.21 O ATOM 0 H ASP A 46 -2.798 -7.371 -2.360 1.00 0.10 H new ATOM 0 HA ASP A 46 -3.441 -9.903 -3.858 1.00 0.12 H new ATOM 0 HB2 ASP A 46 -1.495 -9.995 -2.283 1.00 0.13 H new ATOM 0 HB3 ASP A 46 -2.521 -9.421 -0.983 1.00 0.13 H new ATOM 704 N ASP A 47 -5.834 -9.659 -3.145 1.00 0.17 N ATOM 705 CA ASP A 47 -7.249 -9.616 -2.679 1.00 0.20 C ATOM 706 C ASP A 47 -7.453 -10.588 -1.513 1.00 0.22 C ATOM 707 O ASP A 47 -8.267 -10.364 -0.640 1.00 0.31 O ATOM 708 CB ASP A 47 -8.172 -10.007 -3.835 1.00 0.26 C ATOM 709 CG ASP A 47 -9.628 -9.950 -3.369 1.00 0.43 C ATOM 710 OD1 ASP A 47 -10.009 -10.794 -2.576 1.00 1.16 O ATOM 711 OD2 ASP A 47 -10.337 -9.062 -3.815 1.00 1.14 O ATOM 0 H ASP A 47 -5.705 -10.030 -4.086 1.00 0.17 H new ATOM 0 HA ASP A 47 -7.483 -8.606 -2.342 1.00 0.20 H new ATOM 0 HB2 ASP A 47 -8.022 -9.332 -4.678 1.00 0.26 H new ATOM 0 HB3 ASP A 47 -7.930 -11.011 -4.184 1.00 0.26 H new ATOM 716 N ALA A 48 -6.728 -11.672 -1.500 1.00 0.21 N ATOM 717 CA ALA A 48 -6.889 -12.668 -0.402 1.00 0.23 C ATOM 718 C ALA A 48 -6.425 -12.074 0.931 1.00 0.22 C ATOM 719 O ALA A 48 -7.028 -12.303 1.960 1.00 0.30 O ATOM 720 CB ALA A 48 -6.057 -13.911 -0.723 1.00 0.29 C ATOM 0 H ALA A 48 -6.029 -11.912 -2.203 1.00 0.21 H new ATOM 0 HA ALA A 48 -7.942 -12.936 -0.319 1.00 0.23 H new ATOM 0 HB1 ALA A 48 -6.172 -14.642 0.077 1.00 0.29 H new ATOM 0 HB2 ALA A 48 -6.399 -14.345 -1.663 1.00 0.29 H new ATOM 0 HB3 ALA A 48 -5.007 -13.633 -0.813 1.00 0.29 H new ATOM 726 N THR A 49 -5.352 -11.324 0.922 1.00 0.19 N ATOM 727 CA THR A 49 -4.834 -10.723 2.195 1.00 0.21 C ATOM 728 C THR A 49 -5.159 -9.228 2.243 1.00 0.18 C ATOM 729 O THR A 49 -4.850 -8.550 3.202 1.00 0.20 O ATOM 730 CB THR A 49 -3.316 -10.915 2.257 1.00 0.26 C ATOM 731 OG1 THR A 49 -2.701 -10.149 1.233 1.00 0.38 O ATOM 732 CG2 THR A 49 -2.980 -12.395 2.063 1.00 0.42 C ATOM 0 H THR A 49 -4.809 -11.100 0.088 1.00 0.19 H new ATOM 0 HA THR A 49 -5.308 -11.216 3.044 1.00 0.21 H new ATOM 0 HB THR A 49 -2.947 -10.585 3.228 1.00 0.26 H new ATOM 0 HG1 THR A 49 -1.729 -10.270 1.273 1.00 0.38 H new ATOM 0 HG21 THR A 49 -1.899 -12.532 2.107 1.00 0.42 H new ATOM 0 HG22 THR A 49 -3.452 -12.982 2.851 1.00 0.42 H new ATOM 0 HG23 THR A 49 -3.348 -12.728 1.093 1.00 0.42 H new ATOM 740 N LYS A 50 -5.786 -8.705 1.224 1.00 0.15 N ATOM 741 CA LYS A 50 -6.129 -7.252 1.234 1.00 0.14 C ATOM 742 C LYS A 50 -4.878 -6.449 1.598 1.00 0.13 C ATOM 743 O LYS A 50 -4.933 -5.498 2.354 1.00 0.16 O ATOM 744 CB LYS A 50 -7.222 -6.998 2.271 1.00 0.18 C ATOM 745 CG LYS A 50 -8.517 -7.667 1.810 1.00 0.29 C ATOM 746 CD LYS A 50 -9.572 -7.579 2.919 1.00 0.81 C ATOM 747 CE LYS A 50 -9.956 -6.115 3.171 1.00 1.46 C ATOM 748 NZ LYS A 50 -8.972 -5.496 4.103 1.00 2.16 N ATOM 0 H LYS A 50 -6.074 -9.216 0.390 1.00 0.15 H new ATOM 0 HA LYS A 50 -6.488 -6.947 0.251 1.00 0.14 H new ATOM 0 HB2 LYS A 50 -6.919 -7.394 3.240 1.00 0.18 H new ATOM 0 HB3 LYS A 50 -7.377 -5.927 2.398 1.00 0.18 H new ATOM 0 HG2 LYS A 50 -8.885 -7.182 0.906 1.00 0.29 H new ATOM 0 HG3 LYS A 50 -8.328 -8.710 1.558 1.00 0.29 H new ATOM 0 HD2 LYS A 50 -10.456 -8.151 2.636 1.00 0.81 H new ATOM 0 HD3 LYS A 50 -9.184 -8.024 3.836 1.00 0.81 H new ATOM 0 HE2 LYS A 50 -9.976 -5.566 2.230 1.00 1.46 H new ATOM 0 HE3 LYS A 50 -10.959 -6.059 3.594 1.00 1.46 H new ATOM 0 HZ1 LYS A 50 -9.476 -5.062 4.902 1.00 2.16 H new ATOM 0 HZ2 LYS A 50 -8.324 -6.227 4.459 1.00 2.16 H new ATOM 0 HZ3 LYS A 50 -8.428 -4.767 3.599 1.00 2.16 H new ATOM 762 N THR A 51 -3.749 -6.852 1.077 1.00 0.11 N ATOM 763 CA THR A 51 -2.462 -6.150 1.394 1.00 0.11 C ATOM 764 C THR A 51 -1.826 -5.600 0.119 1.00 0.09 C ATOM 765 O THR A 51 -1.678 -6.294 -0.868 1.00 0.09 O ATOM 766 CB THR A 51 -1.493 -7.143 2.041 1.00 0.13 C ATOM 767 OG1 THR A 51 -2.067 -7.651 3.236 1.00 0.28 O ATOM 768 CG2 THR A 51 -0.174 -6.439 2.365 1.00 0.23 C ATOM 0 H THR A 51 -3.659 -7.643 0.440 1.00 0.11 H new ATOM 0 HA THR A 51 -2.671 -5.324 2.074 1.00 0.11 H new ATOM 0 HB THR A 51 -1.301 -7.965 1.351 1.00 0.13 H new ATOM 0 HG1 THR A 51 -2.938 -8.054 3.035 1.00 0.28 H new ATOM 0 HG21 THR A 51 0.514 -7.148 2.825 1.00 0.23 H new ATOM 0 HG22 THR A 51 0.266 -6.051 1.447 1.00 0.23 H new ATOM 0 HG23 THR A 51 -0.361 -5.615 3.054 1.00 0.23 H new ATOM 776 N PHE A 52 -1.416 -4.361 0.150 1.00 0.07 N ATOM 777 CA PHE A 52 -0.746 -3.752 -1.035 1.00 0.07 C ATOM 778 C PHE A 52 0.761 -3.791 -0.778 1.00 0.07 C ATOM 779 O PHE A 52 1.201 -3.547 0.326 1.00 0.09 O ATOM 780 CB PHE A 52 -1.174 -2.286 -1.180 1.00 0.07 C ATOM 781 CG PHE A 52 -2.550 -2.183 -1.787 1.00 0.07 C ATOM 782 CD1 PHE A 52 -2.694 -2.100 -3.176 1.00 0.08 C ATOM 783 CD2 PHE A 52 -3.682 -2.140 -0.962 1.00 0.08 C ATOM 784 CE1 PHE A 52 -3.966 -1.971 -3.744 1.00 0.09 C ATOM 785 CE2 PHE A 52 -4.955 -2.018 -1.530 1.00 0.09 C ATOM 786 CZ PHE A 52 -5.098 -1.930 -2.920 1.00 0.09 C ATOM 0 H PHE A 52 -1.517 -3.739 0.952 1.00 0.07 H new ATOM 0 HA PHE A 52 -1.014 -4.296 -1.941 1.00 0.07 H new ATOM 0 HB2 PHE A 52 -1.166 -1.803 -0.203 1.00 0.07 H new ATOM 0 HB3 PHE A 52 -0.456 -1.754 -1.804 1.00 0.07 H new ATOM 0 HD1 PHE A 52 -1.821 -2.136 -3.811 1.00 0.08 H new ATOM 0 HD2 PHE A 52 -3.572 -2.201 0.111 1.00 0.08 H new ATOM 0 HE1 PHE A 52 -4.075 -1.903 -4.816 1.00 0.09 H new ATOM 0 HE2 PHE A 52 -5.828 -1.992 -0.895 1.00 0.09 H new ATOM 0 HZ PHE A 52 -6.081 -1.831 -3.357 1.00 0.09 H new ATOM 796 N THR A 53 1.565 -4.091 -1.767 1.00 0.07 N ATOM 797 CA THR A 53 3.047 -4.133 -1.554 1.00 0.08 C ATOM 798 C THR A 53 3.727 -3.340 -2.666 1.00 0.09 C ATOM 799 O THR A 53 3.429 -3.512 -3.832 1.00 0.13 O ATOM 800 CB THR A 53 3.526 -5.586 -1.598 1.00 0.10 C ATOM 801 OG1 THR A 53 2.927 -6.312 -0.534 1.00 0.14 O ATOM 802 CG2 THR A 53 5.048 -5.627 -1.456 1.00 0.12 C ATOM 0 H THR A 53 1.260 -4.309 -2.715 1.00 0.07 H new ATOM 0 HA THR A 53 3.296 -3.701 -0.585 1.00 0.08 H new ATOM 0 HB THR A 53 3.241 -6.036 -2.549 1.00 0.10 H new ATOM 0 HG1 THR A 53 3.231 -7.243 -0.561 1.00 0.14 H new ATOM 0 HG21 THR A 53 5.389 -6.662 -1.487 1.00 0.12 H new ATOM 0 HG22 THR A 53 5.505 -5.070 -2.274 1.00 0.12 H new ATOM 0 HG23 THR A 53 5.337 -5.179 -0.505 1.00 0.12 H new ATOM 810 N VAL A 54 4.646 -2.481 -2.308 1.00 0.09 N ATOM 811 CA VAL A 54 5.374 -1.666 -3.333 1.00 0.10 C ATOM 812 C VAL A 54 6.878 -1.948 -3.196 1.00 0.11 C ATOM 813 O VAL A 54 7.426 -1.898 -2.111 1.00 0.11 O ATOM 814 CB VAL A 54 5.065 -0.172 -3.106 1.00 0.10 C ATOM 815 CG1 VAL A 54 5.926 0.397 -1.974 1.00 0.12 C ATOM 816 CG2 VAL A 54 5.337 0.618 -4.387 1.00 0.12 C ATOM 0 H VAL A 54 4.927 -2.306 -1.343 1.00 0.09 H new ATOM 0 HA VAL A 54 5.053 -1.930 -4.341 1.00 0.10 H new ATOM 0 HB VAL A 54 4.014 -0.082 -2.831 1.00 0.10 H new ATOM 0 HG11 VAL A 54 5.690 1.452 -1.833 1.00 0.12 H new ATOM 0 HG12 VAL A 54 5.721 -0.147 -1.052 1.00 0.12 H new ATOM 0 HG13 VAL A 54 6.980 0.292 -2.231 1.00 0.12 H new ATOM 0 HG21 VAL A 54 5.116 1.672 -4.218 1.00 0.12 H new ATOM 0 HG22 VAL A 54 6.384 0.507 -4.667 1.00 0.12 H new ATOM 0 HG23 VAL A 54 4.704 0.239 -5.190 1.00 0.12 H new ATOM 826 N THR A 55 7.540 -2.269 -4.285 1.00 0.12 N ATOM 827 CA THR A 55 9.007 -2.586 -4.225 1.00 0.14 C ATOM 828 C THR A 55 9.814 -1.621 -5.100 1.00 0.14 C ATOM 829 O THR A 55 9.542 -1.455 -6.272 1.00 0.18 O ATOM 830 CB THR A 55 9.213 -4.012 -4.747 1.00 0.18 C ATOM 831 OG1 THR A 55 8.486 -4.923 -3.936 1.00 0.29 O ATOM 832 CG2 THR A 55 10.700 -4.365 -4.715 1.00 0.21 C ATOM 0 H THR A 55 7.127 -2.325 -5.216 1.00 0.12 H new ATOM 0 HA THR A 55 9.349 -2.489 -3.195 1.00 0.14 H new ATOM 0 HB THR A 55 8.854 -4.076 -5.774 1.00 0.18 H new ATOM 0 HG1 THR A 55 8.616 -5.835 -4.271 1.00 0.29 H new ATOM 0 HG21 THR A 55 10.841 -5.380 -5.087 1.00 0.21 H new ATOM 0 HG22 THR A 55 11.253 -3.668 -5.344 1.00 0.21 H new ATOM 0 HG23 THR A 55 11.068 -4.300 -3.691 1.00 0.21 H new ATOM 840 N GLU A 56 10.821 -0.995 -4.539 1.00 0.13 N ATOM 841 CA GLU A 56 11.661 -0.054 -5.338 1.00 0.15 C ATOM 842 C GLU A 56 12.784 -0.838 -6.019 1.00 0.18 C ATOM 843 O GLU A 56 13.487 -0.251 -6.823 1.00 1.12 O ATOM 844 CB GLU A 56 12.274 1.009 -4.422 1.00 0.18 C ATOM 845 CG GLU A 56 11.181 1.956 -3.923 1.00 0.22 C ATOM 846 CD GLU A 56 11.803 3.015 -3.008 1.00 1.20 C ATOM 847 OE1 GLU A 56 12.964 2.863 -2.666 1.00 1.84 O ATOM 848 OE2 GLU A 56 11.106 3.955 -2.664 1.00 1.95 O ATOM 849 OXT GLU A 56 12.921 -2.013 -5.721 1.00 1.10 O ATOM 0 H GLU A 56 11.096 -1.097 -3.562 1.00 0.13 H new ATOM 0 HA GLU A 56 11.038 0.435 -6.087 1.00 0.15 H new ATOM 0 HB2 GLU A 56 12.768 0.532 -3.576 1.00 0.18 H new ATOM 0 HB3 GLU A 56 13.036 1.571 -4.961 1.00 0.18 H new ATOM 0 HG2 GLU A 56 10.686 2.435 -4.768 1.00 0.22 H new ATOM 0 HG3 GLU A 56 10.418 1.396 -3.383 1.00 0.22 H new