USER MOD reduce.3.24.130724 H: found=0, std=0, add=364, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 365 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= 1.01 USER MOD Set 1.2: A 51 ASN : amide:sc= 0.806 K(o=1.8,f=-3.2!) USER MOD Single : A 6 GLN : amide:sc= -2.67! C(o=-2.7!,f=-2.5!) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot -42:sc= -0.698 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0485) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0.313 USER MOD Single : A 31 ASN : amide:sc= 0 X(o=0,f=-0.051) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 34 TYR OH : rot -21:sc= -2.72! USER MOD Single : A 39 ASN : amide:sc= 0.0899 X(o=0.09,f=0) USER MOD Single : A 40 GLN : amide:sc= 0 K(o=0,f=-0.75) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= -0.011 USER MOD Single : A 53 THR OG1 : rot -161:sc= 0.682 USER MOD Single : A 58 GLN : amide:sc= 0 K(o=0,f=-0.65) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 5 -7.149 4.685 -0.904 1.00 1.05 N ATOM 2 CA VAL A 5 -7.890 5.739 -0.177 1.00 1.18 C ATOM 3 C VAL A 5 -9.130 6.153 -0.960 1.00 1.64 C ATOM 4 O VAL A 5 -9.068 7.035 -1.817 1.00 2.42 O ATOM 5 CB VAL A 5 -7.011 6.986 0.081 1.00 1.97 C ATOM 6 CG1 VAL A 5 -7.771 8.023 0.894 1.00 2.80 C ATOM 7 CG2 VAL A 5 -5.719 6.600 0.787 1.00 2.59 C ATOM 0 HA VAL A 5 -8.183 5.320 0.786 1.00 1.18 H new ATOM 0 HB VAL A 5 -6.757 7.424 -0.884 1.00 1.97 H new ATOM 0 HG11 VAL A 5 -7.134 8.891 1.063 1.00 2.80 H new ATOM 0 HG12 VAL A 5 -8.664 8.329 0.349 1.00 2.80 H new ATOM 0 HG13 VAL A 5 -8.061 7.593 1.853 1.00 2.80 H new ATOM 0 HG21 VAL A 5 -5.117 7.493 0.958 1.00 2.59 H new ATOM 0 HG22 VAL A 5 -5.953 6.131 1.743 1.00 2.59 H new ATOM 0 HG23 VAL A 5 -5.161 5.899 0.166 1.00 2.59 H new ATOM 17 N GLN A 6 -10.246 5.495 -0.682 1.00 1.99 N ATOM 18 CA GLN A 6 -11.513 5.824 -1.321 1.00 2.85 C ATOM 19 C GLN A 6 -12.646 5.759 -0.305 1.00 2.54 C ATOM 20 O GLN A 6 -12.410 5.446 0.866 1.00 3.16 O ATOM 21 CB GLN A 6 -11.793 4.877 -2.497 1.00 3.91 C ATOM 22 CG GLN A 6 -10.975 5.190 -3.743 1.00 4.91 C ATOM 23 CD GLN A 6 -11.186 4.185 -4.861 1.00 6.00 C ATOM 24 OE1 GLN A 6 -12.082 4.335 -5.692 1.00 6.69 O ATOM 25 NE2 GLN A 6 -10.348 3.165 -4.904 1.00 6.45 N ATOM 0 H GLN A 6 -10.300 4.726 -0.014 1.00 1.99 H new ATOM 0 HA GLN A 6 -11.448 6.840 -1.711 1.00 2.85 H new ATOM 0 HB2 GLN A 6 -11.586 3.853 -2.185 1.00 3.91 H new ATOM 0 HB3 GLN A 6 -12.853 4.926 -2.747 1.00 3.91 H new ATOM 0 HG2 GLN A 6 -11.238 6.185 -4.102 1.00 4.91 H new ATOM 0 HG3 GLN A 6 -9.918 5.215 -3.480 1.00 4.91 H new ATOM 0 HE21 GLN A 6 -9.618 3.075 -4.197 1.00 6.45 H new ATOM 0 HE22 GLN A 6 -10.431 2.468 -5.644 1.00 6.45 H new ATOM 34 N LEU A 7 -13.861 6.059 -0.767 1.00 1.99 N ATOM 35 CA LEU A 7 -15.071 6.036 0.065 1.00 1.82 C ATOM 36 C LEU A 7 -15.082 7.161 1.099 1.00 2.14 C ATOM 37 O LEU A 7 -14.072 7.822 1.352 1.00 2.82 O ATOM 38 CB LEU A 7 -15.247 4.688 0.769 1.00 1.60 C ATOM 39 CG LEU A 7 -15.407 3.480 -0.158 1.00 1.56 C ATOM 40 CD1 LEU A 7 -15.539 2.199 0.652 1.00 1.63 C ATOM 41 CD2 LEU A 7 -16.613 3.663 -1.065 1.00 2.29 C ATOM 0 H LEU A 7 -14.037 6.327 -1.735 1.00 1.99 H new ATOM 0 HA LEU A 7 -15.909 6.190 -0.615 1.00 1.82 H new ATOM 0 HB2 LEU A 7 -14.385 4.518 1.414 1.00 1.60 H new ATOM 0 HB3 LEU A 7 -16.122 4.747 1.416 1.00 1.60 H new ATOM 0 HG LEU A 7 -14.515 3.403 -0.780 1.00 1.56 H new ATOM 0 HD11 LEU A 7 -15.652 1.351 -0.024 1.00 1.63 H new ATOM 0 HD12 LEU A 7 -14.646 2.061 1.262 1.00 1.63 H new ATOM 0 HD13 LEU A 7 -16.414 2.266 1.299 1.00 1.63 H new ATOM 0 HD21 LEU A 7 -16.712 2.796 -1.718 1.00 2.29 H new ATOM 0 HD22 LEU A 7 -17.513 3.766 -0.458 1.00 2.29 H new ATOM 0 HD23 LEU A 7 -16.480 4.559 -1.671 1.00 2.29 H new ATOM 53 N SER A 8 -16.245 7.361 1.698 1.00 2.20 N ATOM 54 CA SER A 8 -16.456 8.435 2.655 1.00 2.72 C ATOM 55 C SER A 8 -16.622 7.880 4.065 1.00 2.76 C ATOM 56 O SER A 8 -17.327 8.450 4.898 1.00 3.10 O ATOM 57 CB SER A 8 -17.699 9.220 2.253 1.00 3.21 C ATOM 58 OG SER A 8 -17.600 9.674 0.915 1.00 3.77 O ATOM 0 H SER A 8 -17.069 6.783 1.534 1.00 2.20 H new ATOM 0 HA SER A 8 -15.586 9.091 2.652 1.00 2.72 H new ATOM 0 HB2 SER A 8 -18.582 8.591 2.363 1.00 3.21 H new ATOM 0 HB3 SER A 8 -17.828 10.071 2.921 1.00 3.21 H new ATOM 0 HG SER A 8 -18.409 10.174 0.678 1.00 3.77 H new ATOM 64 N GLU A 9 -15.977 6.757 4.319 1.00 2.62 N ATOM 65 CA GLU A 9 -16.030 6.114 5.619 1.00 2.82 C ATOM 66 C GLU A 9 -14.663 5.535 5.939 1.00 2.50 C ATOM 67 O GLU A 9 -13.896 6.102 6.718 1.00 2.64 O ATOM 68 CB GLU A 9 -17.102 5.014 5.620 1.00 3.14 C ATOM 69 CG GLU A 9 -17.216 4.253 6.930 1.00 3.67 C ATOM 70 CD GLU A 9 -17.521 5.156 8.102 1.00 4.14 C ATOM 71 OE1 GLU A 9 -18.693 5.545 8.272 1.00 4.39 O ATOM 72 OE2 GLU A 9 -16.587 5.483 8.863 1.00 4.59 O ATOM 0 H GLU A 9 -15.404 6.266 3.633 1.00 2.62 H new ATOM 0 HA GLU A 9 -16.296 6.844 6.383 1.00 2.82 H new ATOM 0 HB2 GLU A 9 -18.068 5.464 5.390 1.00 3.14 H new ATOM 0 HB3 GLU A 9 -16.881 4.307 4.821 1.00 3.14 H new ATOM 0 HG2 GLU A 9 -18.000 3.501 6.842 1.00 3.67 H new ATOM 0 HG3 GLU A 9 -16.284 3.721 7.119 1.00 3.67 H new ATOM 79 N THR A 10 -14.364 4.418 5.307 1.00 2.14 N ATOM 80 CA THR A 10 -13.059 3.801 5.384 1.00 1.81 C ATOM 81 C THR A 10 -12.665 3.327 3.993 1.00 1.38 C ATOM 82 O THR A 10 -13.529 2.950 3.204 1.00 1.31 O ATOM 83 CB THR A 10 -13.057 2.613 6.369 1.00 1.90 C ATOM 84 OG1 THR A 10 -14.231 1.812 6.172 1.00 2.04 O ATOM 85 CG2 THR A 10 -13.000 3.098 7.810 1.00 2.42 C ATOM 0 H THR A 10 -15.027 3.910 4.721 1.00 2.14 H new ATOM 0 HA THR A 10 -12.340 4.533 5.752 1.00 1.81 H new ATOM 0 HB THR A 10 -12.169 2.011 6.174 1.00 1.90 H new ATOM 0 HG1 THR A 10 -14.222 1.059 6.799 1.00 2.04 H new ATOM 0 HG21 THR A 10 -13.000 2.240 8.483 1.00 2.42 H new ATOM 0 HG22 THR A 10 -12.091 3.679 7.963 1.00 2.42 H new ATOM 0 HG23 THR A 10 -13.869 3.722 8.018 1.00 2.42 H new ATOM 93 N PRO A 11 -11.367 3.359 3.660 1.00 1.30 N ATOM 94 CA PRO A 11 -10.883 2.972 2.329 1.00 1.17 C ATOM 95 C PRO A 11 -10.964 1.465 2.069 1.00 0.93 C ATOM 96 O PRO A 11 -10.272 0.948 1.193 1.00 1.52 O ATOM 97 CB PRO A 11 -9.429 3.448 2.327 1.00 1.41 C ATOM 98 CG PRO A 11 -9.027 3.495 3.759 1.00 1.69 C ATOM 99 CD PRO A 11 -10.273 3.799 4.544 1.00 1.58 C ATOM 0 HA PRO A 11 -11.493 3.411 1.539 1.00 1.17 H new ATOM 0 HB2 PRO A 11 -8.793 2.766 1.763 1.00 1.41 H new ATOM 0 HB3 PRO A 11 -9.337 4.429 1.861 1.00 1.41 H new ATOM 0 HG2 PRO A 11 -8.594 2.545 4.072 1.00 1.69 H new ATOM 0 HG3 PRO A 11 -8.269 4.260 3.924 1.00 1.69 H new ATOM 0 HD2 PRO A 11 -10.287 3.264 5.493 1.00 1.58 H new ATOM 0 HD3 PRO A 11 -10.350 4.861 4.776 1.00 1.58 H new ATOM 107 N ALA A 12 -11.811 0.784 2.845 1.00 0.86 N ATOM 108 CA ALA A 12 -12.097 -0.643 2.685 1.00 0.68 C ATOM 109 C ALA A 12 -10.833 -1.492 2.563 1.00 0.67 C ATOM 110 O ALA A 12 -10.232 -1.868 3.568 1.00 1.42 O ATOM 111 CB ALA A 12 -13.017 -0.869 1.493 1.00 0.91 C ATOM 0 H ALA A 12 -12.325 1.215 3.613 1.00 0.86 H new ATOM 0 HA ALA A 12 -12.602 -0.969 3.594 1.00 0.68 H new ATOM 0 HB1 ALA A 12 -13.220 -1.935 1.387 1.00 0.91 H new ATOM 0 HB2 ALA A 12 -13.954 -0.335 1.650 1.00 0.91 H new ATOM 0 HB3 ALA A 12 -12.536 -0.500 0.587 1.00 0.91 H new ATOM 117 N ALA A 13 -10.422 -1.759 1.331 1.00 0.64 N ATOM 118 CA ALA A 13 -9.266 -2.601 1.066 1.00 0.53 C ATOM 119 C ALA A 13 -7.981 -1.956 1.578 1.00 0.47 C ATOM 120 O ALA A 13 -7.021 -2.645 1.920 1.00 0.58 O ATOM 121 CB ALA A 13 -9.167 -2.881 -0.423 1.00 0.59 C ATOM 0 H ALA A 13 -10.878 -1.400 0.492 1.00 0.64 H new ATOM 0 HA ALA A 13 -9.395 -3.543 1.600 1.00 0.53 H new ATOM 0 HB1 ALA A 13 -8.300 -3.512 -0.618 1.00 0.59 H new ATOM 0 HB2 ALA A 13 -10.070 -3.392 -0.758 1.00 0.59 H new ATOM 0 HB3 ALA A 13 -9.060 -1.941 -0.964 1.00 0.59 H new ATOM 127 N CYS A 14 -7.976 -0.633 1.633 1.00 0.43 N ATOM 128 CA CYS A 14 -6.824 0.114 2.122 1.00 0.48 C ATOM 129 C CYS A 14 -6.998 0.462 3.601 1.00 0.53 C ATOM 130 O CYS A 14 -6.101 1.013 4.234 1.00 0.62 O ATOM 131 CB CYS A 14 -6.631 1.391 1.291 1.00 0.59 C ATOM 132 SG CYS A 14 -5.338 2.523 1.913 1.00 1.47 S ATOM 0 H CYS A 14 -8.761 -0.050 1.343 1.00 0.43 H new ATOM 0 HA CYS A 14 -5.936 -0.509 2.019 1.00 0.48 H new ATOM 0 HB2 CYS A 14 -6.384 1.108 0.268 1.00 0.59 H new ATOM 0 HB3 CYS A 14 -7.578 1.930 1.253 1.00 0.59 H new ATOM 137 N SER A 15 -8.142 0.100 4.163 1.00 0.60 N ATOM 138 CA SER A 15 -8.476 0.486 5.528 1.00 0.70 C ATOM 139 C SER A 15 -7.613 -0.261 6.550 1.00 0.71 C ATOM 140 O SER A 15 -7.621 0.060 7.740 1.00 0.87 O ATOM 141 CB SER A 15 -9.965 0.243 5.785 1.00 0.83 C ATOM 142 OG SER A 15 -10.391 0.861 6.987 1.00 1.36 O ATOM 0 H SER A 15 -8.855 -0.460 3.696 1.00 0.60 H new ATOM 0 HA SER A 15 -8.266 1.549 5.647 1.00 0.70 H new ATOM 0 HB2 SER A 15 -10.548 0.630 4.949 1.00 0.83 H new ATOM 0 HB3 SER A 15 -10.156 -0.829 5.838 1.00 0.83 H new ATOM 0 HG SER A 15 -9.713 0.727 7.682 1.00 1.36 H new ATOM 148 N SER A 16 -6.867 -1.251 6.085 1.00 0.67 N ATOM 149 CA SER A 16 -5.971 -2.006 6.951 1.00 0.83 C ATOM 150 C SER A 16 -4.577 -1.377 6.991 1.00 0.76 C ATOM 151 O SER A 16 -3.658 -1.909 7.615 1.00 0.87 O ATOM 152 CB SER A 16 -5.880 -3.452 6.465 1.00 1.00 C ATOM 153 OG SER A 16 -7.173 -4.020 6.335 1.00 1.64 O ATOM 0 H SER A 16 -6.864 -1.552 5.110 1.00 0.67 H new ATOM 0 HA SER A 16 -6.377 -1.987 7.962 1.00 0.83 H new ATOM 0 HB2 SER A 16 -5.364 -3.486 5.505 1.00 1.00 H new ATOM 0 HB3 SER A 16 -5.288 -4.040 7.166 1.00 1.00 H new ATOM 0 HG SER A 16 -7.094 -4.945 6.021 1.00 1.64 H new ATOM 159 N ASN A 17 -4.454 -0.222 6.329 1.00 0.63 N ATOM 160 CA ASN A 17 -3.172 0.473 6.165 1.00 0.65 C ATOM 161 C ASN A 17 -2.121 -0.454 5.556 1.00 0.59 C ATOM 162 O ASN A 17 -1.074 -0.689 6.149 1.00 0.77 O ATOM 163 CB ASN A 17 -2.664 1.044 7.499 1.00 0.88 C ATOM 164 CG ASN A 17 -3.450 2.255 7.976 1.00 0.99 C ATOM 165 OD1 ASN A 17 -4.654 2.372 7.745 1.00 1.37 O ATOM 166 ND2 ASN A 17 -2.768 3.173 8.644 1.00 1.69 N ATOM 0 H ASN A 17 -5.240 0.258 5.891 1.00 0.63 H new ATOM 0 HA ASN A 17 -3.342 1.306 5.483 1.00 0.65 H new ATOM 0 HB2 ASN A 17 -2.712 0.266 8.261 1.00 0.88 H new ATOM 0 HB3 ASN A 17 -1.615 1.320 7.392 1.00 0.88 H new ATOM 0 HD21 ASN A 17 -3.240 4.010 8.986 1.00 1.69 H new ATOM 0 HD22 ASN A 17 -1.771 3.042 8.817 1.00 1.69 H new ATOM 173 N PRO A 18 -2.382 -0.972 4.341 1.00 0.42 N ATOM 174 CA PRO A 18 -1.518 -1.965 3.695 1.00 0.44 C ATOM 175 C PRO A 18 -0.189 -1.368 3.253 1.00 0.42 C ATOM 176 O PRO A 18 0.881 -1.869 3.593 1.00 0.54 O ATOM 177 CB PRO A 18 -2.328 -2.415 2.469 1.00 0.43 C ATOM 178 CG PRO A 18 -3.695 -1.846 2.653 1.00 0.52 C ATOM 179 CD PRO A 18 -3.517 -0.615 3.482 1.00 0.36 C ATOM 0 HA PRO A 18 -1.263 -2.779 4.374 1.00 0.44 H new ATOM 0 HB2 PRO A 18 -1.875 -2.053 1.546 1.00 0.43 H new ATOM 0 HB3 PRO A 18 -2.363 -3.502 2.401 1.00 0.43 H new ATOM 0 HG2 PRO A 18 -4.152 -1.608 1.692 1.00 0.52 H new ATOM 0 HG3 PRO A 18 -4.352 -2.560 3.150 1.00 0.52 H new ATOM 0 HD2 PRO A 18 -3.302 0.260 2.868 1.00 0.36 H new ATOM 0 HD3 PRO A 18 -4.410 -0.385 4.064 1.00 0.36 H new ATOM 187 N CYS A 19 -0.268 -0.281 2.505 1.00 0.33 N ATOM 188 CA CYS A 19 0.916 0.355 1.964 1.00 0.35 C ATOM 189 C CYS A 19 1.564 1.263 3.003 1.00 0.41 C ATOM 190 O CYS A 19 2.660 1.783 2.793 1.00 0.55 O ATOM 191 CB CYS A 19 0.543 1.153 0.721 1.00 0.31 C ATOM 192 SG CYS A 19 -0.843 0.434 -0.222 1.00 0.29 S ATOM 0 H CYS A 19 -1.144 0.179 2.259 1.00 0.33 H new ATOM 0 HA CYS A 19 1.638 -0.416 1.693 1.00 0.35 H new ATOM 0 HB2 CYS A 19 0.281 2.169 1.017 1.00 0.31 H new ATOM 0 HB3 CYS A 19 1.415 1.225 0.071 1.00 0.31 H new ATOM 197 N GLY A 20 0.888 1.440 4.129 1.00 0.52 N ATOM 198 CA GLY A 20 1.420 2.266 5.189 1.00 0.62 C ATOM 199 C GLY A 20 0.974 3.709 5.075 1.00 0.64 C ATOM 200 O GLY A 20 -0.150 3.981 4.653 1.00 0.69 O ATOM 0 H GLY A 20 -0.022 1.024 4.326 1.00 0.52 H new ATOM 0 HA2 GLY A 20 1.103 1.866 6.152 1.00 0.62 H new ATOM 0 HA3 GLY A 20 2.509 2.222 5.168 1.00 0.62 H new ATOM 204 N PRO A 21 1.843 4.659 5.444 1.00 0.67 N ATOM 205 CA PRO A 21 1.529 6.077 5.433 1.00 0.72 C ATOM 206 C PRO A 21 1.833 6.739 4.091 1.00 0.68 C ATOM 207 O PRO A 21 2.383 6.100 3.189 1.00 0.59 O ATOM 208 CB PRO A 21 2.434 6.649 6.532 1.00 0.80 C ATOM 209 CG PRO A 21 3.426 5.572 6.871 1.00 0.83 C ATOM 210 CD PRO A 21 3.207 4.432 5.913 1.00 0.70 C ATOM 0 HA PRO A 21 0.466 6.257 5.597 1.00 0.72 H new ATOM 0 HB2 PRO A 21 2.942 7.550 6.187 1.00 0.80 H new ATOM 0 HB3 PRO A 21 1.850 6.929 7.409 1.00 0.80 H new ATOM 0 HG2 PRO A 21 4.445 5.951 6.789 1.00 0.83 H new ATOM 0 HG3 PRO A 21 3.292 5.238 7.900 1.00 0.83 H new ATOM 0 HD2 PRO A 21 3.925 4.450 5.093 1.00 0.70 H new ATOM 0 HD3 PRO A 21 3.309 3.465 6.405 1.00 0.70 H new ATOM 218 N GLU A 22 1.478 8.014 3.967 1.00 0.81 N ATOM 219 CA GLU A 22 1.666 8.766 2.729 1.00 0.88 C ATOM 220 C GLU A 22 3.116 8.679 2.243 1.00 0.73 C ATOM 221 O GLU A 22 3.374 8.413 1.067 1.00 0.79 O ATOM 222 CB GLU A 22 1.275 10.231 2.956 1.00 1.14 C ATOM 223 CG GLU A 22 1.332 11.094 1.708 1.00 1.99 C ATOM 224 CD GLU A 22 0.275 10.728 0.687 1.00 2.51 C ATOM 225 OE1 GLU A 22 -0.856 11.244 0.785 1.00 2.49 O ATOM 226 OE2 GLU A 22 0.569 9.917 -0.216 1.00 3.42 O ATOM 0 H GLU A 22 1.053 8.555 4.720 1.00 0.81 H new ATOM 0 HA GLU A 22 1.028 8.331 1.960 1.00 0.88 H new ATOM 0 HB2 GLU A 22 0.264 10.266 3.362 1.00 1.14 H new ATOM 0 HB3 GLU A 22 1.936 10.659 3.710 1.00 1.14 H new ATOM 0 HG2 GLU A 22 1.210 12.140 1.990 1.00 1.99 H new ATOM 0 HG3 GLU A 22 2.318 11.000 1.252 1.00 1.99 H new ATOM 233 N ALA A 23 4.054 8.871 3.163 1.00 0.65 N ATOM 234 CA ALA A 23 5.475 8.893 2.828 1.00 0.57 C ATOM 235 C ALA A 23 5.960 7.563 2.250 1.00 0.46 C ATOM 236 O ALA A 23 6.952 7.525 1.519 1.00 0.46 O ATOM 237 CB ALA A 23 6.291 9.259 4.055 1.00 0.57 C ATOM 0 H ALA A 23 3.855 9.015 4.153 1.00 0.65 H new ATOM 0 HA ALA A 23 5.614 9.648 2.054 1.00 0.57 H new ATOM 0 HB1 ALA A 23 7.350 9.273 3.797 1.00 0.57 H new ATOM 0 HB2 ALA A 23 5.991 10.245 4.411 1.00 0.57 H new ATOM 0 HB3 ALA A 23 6.119 8.522 4.840 1.00 0.57 H new ATOM 243 N ALA A 24 5.262 6.479 2.567 1.00 0.41 N ATOM 244 CA ALA A 24 5.672 5.160 2.109 1.00 0.34 C ATOM 245 C ALA A 24 5.118 4.872 0.719 1.00 0.29 C ATOM 246 O ALA A 24 5.872 4.771 -0.252 1.00 0.29 O ATOM 247 CB ALA A 24 5.234 4.088 3.098 1.00 0.41 C ATOM 0 H ALA A 24 4.415 6.488 3.136 1.00 0.41 H new ATOM 0 HA ALA A 24 6.760 5.144 2.048 1.00 0.34 H new ATOM 0 HB1 ALA A 24 5.550 3.109 2.737 1.00 0.41 H new ATOM 0 HB2 ALA A 24 5.689 4.281 4.069 1.00 0.41 H new ATOM 0 HB3 ALA A 24 4.149 4.105 3.196 1.00 0.41 H new ATOM 253 N GLY A 25 3.803 4.765 0.612 1.00 0.34 N ATOM 254 CA GLY A 25 3.207 4.434 -0.662 1.00 0.39 C ATOM 255 C GLY A 25 1.706 4.621 -0.676 1.00 0.46 C ATOM 256 O GLY A 25 1.055 4.568 0.365 1.00 0.61 O ATOM 0 H GLY A 25 3.143 4.900 1.378 1.00 0.34 H new ATOM 0 HA2 GLY A 25 3.653 5.056 -1.438 1.00 0.39 H new ATOM 0 HA3 GLY A 25 3.441 3.399 -0.909 1.00 0.39 H new ATOM 260 N THR A 26 1.167 4.823 -1.865 1.00 0.43 N ATOM 261 CA THR A 26 -0.255 5.056 -2.042 1.00 0.52 C ATOM 262 C THR A 26 -0.991 3.736 -2.257 1.00 0.36 C ATOM 263 O THR A 26 -0.477 2.826 -2.914 1.00 0.28 O ATOM 264 CB THR A 26 -0.495 5.973 -3.253 1.00 0.69 C ATOM 265 OG1 THR A 26 0.402 7.091 -3.205 1.00 0.87 O ATOM 266 CG2 THR A 26 -1.929 6.478 -3.297 1.00 0.82 C ATOM 0 H THR A 26 1.702 4.830 -2.734 1.00 0.43 H new ATOM 0 HA THR A 26 -0.637 5.535 -1.141 1.00 0.52 H new ATOM 0 HB THR A 26 -0.312 5.387 -4.154 1.00 0.69 H new ATOM 0 HG1 THR A 26 0.245 7.670 -3.980 1.00 0.87 H new ATOM 0 HG21 THR A 26 -2.061 7.123 -4.166 1.00 0.82 H new ATOM 0 HG22 THR A 26 -2.611 5.631 -3.367 1.00 0.82 H new ATOM 0 HG23 THR A 26 -2.144 7.043 -2.390 1.00 0.82 H new ATOM 274 N CYS A 27 -2.186 3.632 -1.703 1.00 0.39 N ATOM 275 CA CYS A 27 -2.992 2.438 -1.863 1.00 0.33 C ATOM 276 C CYS A 27 -4.057 2.653 -2.927 1.00 0.29 C ATOM 277 O CYS A 27 -4.795 3.639 -2.898 1.00 0.32 O ATOM 278 CB CYS A 27 -3.641 2.056 -0.537 1.00 0.45 C ATOM 279 SG CYS A 27 -4.585 3.398 0.246 1.00 1.42 S ATOM 0 H CYS A 27 -2.619 4.362 -1.138 1.00 0.39 H new ATOM 0 HA CYS A 27 -2.342 1.623 -2.183 1.00 0.33 H new ATOM 0 HB2 CYS A 27 -4.306 1.208 -0.702 1.00 0.45 H new ATOM 0 HB3 CYS A 27 -2.865 1.723 0.152 1.00 0.45 H new ATOM 284 N LYS A 28 -4.122 1.729 -3.863 1.00 0.35 N ATOM 285 CA LYS A 28 -5.066 1.816 -4.959 1.00 0.43 C ATOM 286 C LYS A 28 -6.034 0.643 -4.908 1.00 0.39 C ATOM 287 O LYS A 28 -5.657 -0.492 -5.202 1.00 0.39 O ATOM 288 CB LYS A 28 -4.308 1.824 -6.292 1.00 0.58 C ATOM 289 CG LYS A 28 -5.195 1.929 -7.526 1.00 0.83 C ATOM 290 CD LYS A 28 -5.943 3.250 -7.574 1.00 1.17 C ATOM 291 CE LYS A 28 -6.630 3.448 -8.918 1.00 1.52 C ATOM 292 NZ LYS A 28 -7.622 2.378 -9.206 1.00 1.92 N ATOM 0 H LYS A 28 -3.526 0.901 -3.886 1.00 0.35 H new ATOM 0 HA LYS A 28 -5.637 2.740 -4.870 1.00 0.43 H new ATOM 0 HB2 LYS A 28 -3.608 2.660 -6.292 1.00 0.58 H new ATOM 0 HB3 LYS A 28 -3.715 0.912 -6.363 1.00 0.58 H new ATOM 0 HG2 LYS A 28 -4.584 1.825 -8.423 1.00 0.83 H new ATOM 0 HG3 LYS A 28 -5.910 1.106 -7.530 1.00 0.83 H new ATOM 0 HD2 LYS A 28 -6.685 3.279 -6.776 1.00 1.17 H new ATOM 0 HD3 LYS A 28 -5.248 4.070 -7.394 1.00 1.17 H new ATOM 0 HE2 LYS A 28 -7.130 4.417 -8.929 1.00 1.52 H new ATOM 0 HE3 LYS A 28 -5.879 3.467 -9.708 1.00 1.52 H new ATOM 0 HZ1 LYS A 28 -8.124 2.599 -10.089 1.00 1.92 H new ATOM 0 HZ2 LYS A 28 -7.131 1.467 -9.306 1.00 1.92 H new ATOM 0 HZ3 LYS A 28 -8.306 2.319 -8.425 1.00 1.92 H new ATOM 306 N GLU A 29 -7.267 0.914 -4.511 1.00 0.40 N ATOM 307 CA GLU A 29 -8.295 -0.114 -4.490 1.00 0.41 C ATOM 308 C GLU A 29 -8.620 -0.531 -5.919 1.00 0.42 C ATOM 309 O GLU A 29 -9.045 0.287 -6.740 1.00 0.49 O ATOM 310 CB GLU A 29 -9.563 0.380 -3.779 1.00 0.50 C ATOM 311 CG GLU A 29 -9.376 0.734 -2.303 1.00 0.60 C ATOM 312 CD GLU A 29 -8.727 2.092 -2.071 1.00 0.85 C ATOM 313 OE1 GLU A 29 -8.444 2.798 -3.060 1.00 1.12 O ATOM 314 OE2 GLU A 29 -8.491 2.463 -0.899 1.00 1.66 O ATOM 0 H GLU A 29 -7.580 1.834 -4.200 1.00 0.40 H new ATOM 0 HA GLU A 29 -7.918 -0.972 -3.934 1.00 0.41 H new ATOM 0 HB2 GLU A 29 -9.938 1.259 -4.304 1.00 0.50 H new ATOM 0 HB3 GLU A 29 -10.330 -0.390 -3.859 1.00 0.50 H new ATOM 0 HG2 GLU A 29 -10.348 0.718 -1.810 1.00 0.60 H new ATOM 0 HG3 GLU A 29 -8.766 -0.035 -1.830 1.00 0.60 H new ATOM 321 N THR A 30 -8.406 -1.801 -6.211 1.00 0.39 N ATOM 322 CA THR A 30 -8.555 -2.322 -7.556 1.00 0.45 C ATOM 323 C THR A 30 -9.869 -3.074 -7.708 1.00 0.46 C ATOM 324 O THR A 30 -10.700 -3.068 -6.801 1.00 0.46 O ATOM 325 CB THR A 30 -7.395 -3.268 -7.910 1.00 0.53 C ATOM 326 OG1 THR A 30 -7.306 -4.314 -6.932 1.00 0.52 O ATOM 327 CG2 THR A 30 -6.079 -2.511 -7.974 1.00 0.62 C ATOM 0 H THR A 30 -8.124 -2.499 -5.523 1.00 0.39 H new ATOM 0 HA THR A 30 -8.547 -1.470 -8.235 1.00 0.45 H new ATOM 0 HB THR A 30 -7.591 -3.701 -8.891 1.00 0.53 H new ATOM 0 HG1 THR A 30 -6.567 -4.915 -7.162 1.00 0.52 H new ATOM 0 HG21 THR A 30 -5.274 -3.201 -8.226 1.00 0.62 H new ATOM 0 HG22 THR A 30 -6.143 -1.734 -8.736 1.00 0.62 H new ATOM 0 HG23 THR A 30 -5.875 -2.054 -7.006 1.00 0.62 H new ATOM 335 N ASN A 31 -10.060 -3.712 -8.853 1.00 0.54 N ATOM 336 CA ASN A 31 -11.256 -4.509 -9.083 1.00 0.64 C ATOM 337 C ASN A 31 -11.208 -5.785 -8.244 1.00 0.60 C ATOM 338 O ASN A 31 -12.220 -6.226 -7.694 1.00 0.89 O ATOM 339 CB ASN A 31 -11.380 -4.859 -10.567 1.00 0.86 C ATOM 340 CG ASN A 31 -12.655 -5.613 -10.880 1.00 1.71 C ATOM 341 OD1 ASN A 31 -12.700 -6.843 -10.822 1.00 2.43 O ATOM 342 ND2 ASN A 31 -13.699 -4.878 -11.223 1.00 2.38 N ATOM 0 H ASN A 31 -9.405 -3.694 -9.635 1.00 0.54 H new ATOM 0 HA ASN A 31 -12.128 -3.926 -8.786 1.00 0.64 H new ATOM 0 HB2 ASN A 31 -11.349 -3.943 -11.157 1.00 0.86 H new ATOM 0 HB3 ASN A 31 -10.523 -5.461 -10.868 1.00 0.86 H new ATOM 0 HD21 ASN A 31 -14.586 -5.327 -11.452 1.00 2.38 H new ATOM 0 HD22 ASN A 31 -13.618 -3.862 -11.258 1.00 2.38 H new ATOM 349 N SER A 32 -10.015 -6.356 -8.130 1.00 0.60 N ATOM 350 CA SER A 32 -9.823 -7.606 -7.404 1.00 0.65 C ATOM 351 C SER A 32 -9.678 -7.359 -5.904 1.00 0.53 C ATOM 352 O SER A 32 -10.010 -8.220 -5.089 1.00 0.79 O ATOM 353 CB SER A 32 -8.588 -8.332 -7.938 1.00 0.82 C ATOM 354 OG SER A 32 -8.664 -8.483 -9.347 1.00 1.44 O ATOM 0 H SER A 32 -9.161 -5.971 -8.534 1.00 0.60 H new ATOM 0 HA SER A 32 -10.705 -8.228 -7.558 1.00 0.65 H new ATOM 0 HB2 SER A 32 -7.690 -7.773 -7.675 1.00 0.82 H new ATOM 0 HB3 SER A 32 -8.504 -9.311 -7.467 1.00 0.82 H new ATOM 0 HG SER A 32 -7.864 -8.948 -9.670 1.00 1.44 H new ATOM 360 N GLY A 33 -9.176 -6.185 -5.545 1.00 0.36 N ATOM 361 CA GLY A 33 -8.999 -5.849 -4.150 1.00 0.37 C ATOM 362 C GLY A 33 -8.289 -4.528 -3.981 1.00 0.31 C ATOM 363 O GLY A 33 -8.918 -3.469 -4.005 1.00 0.35 O ATOM 0 H GLY A 33 -8.888 -5.458 -6.200 1.00 0.36 H new ATOM 0 HA2 GLY A 33 -9.972 -5.805 -3.660 1.00 0.37 H new ATOM 0 HA3 GLY A 33 -8.428 -6.635 -3.656 1.00 0.37 H new ATOM 367 N TYR A 34 -6.978 -4.585 -3.819 1.00 0.28 N ATOM 368 CA TYR A 34 -6.170 -3.385 -3.695 1.00 0.25 C ATOM 369 C TYR A 34 -4.732 -3.665 -4.103 1.00 0.30 C ATOM 370 O TYR A 34 -4.270 -4.806 -4.033 1.00 0.38 O ATOM 371 CB TYR A 34 -6.206 -2.850 -2.259 1.00 0.24 C ATOM 372 CG TYR A 34 -5.608 -3.785 -1.226 1.00 0.27 C ATOM 373 CD1 TYR A 34 -6.338 -4.856 -0.723 1.00 0.40 C ATOM 374 CD2 TYR A 34 -4.311 -3.600 -0.762 1.00 0.34 C ATOM 375 CE1 TYR A 34 -5.788 -5.718 0.208 1.00 0.48 C ATOM 376 CE2 TYR A 34 -3.757 -4.460 0.165 1.00 0.43 C ATOM 377 CZ TYR A 34 -4.524 -5.487 0.688 1.00 0.48 C ATOM 378 OH TYR A 34 -3.948 -6.372 1.572 1.00 0.57 O ATOM 0 H TYR A 34 -6.448 -5.455 -3.770 1.00 0.28 H new ATOM 0 HA TYR A 34 -6.587 -2.630 -4.361 1.00 0.25 H new ATOM 0 HB2 TYR A 34 -5.671 -1.901 -2.225 1.00 0.24 H new ATOM 0 HB3 TYR A 34 -7.241 -2.643 -1.987 1.00 0.24 H new ATOM 0 HD1 TYR A 34 -7.350 -5.017 -1.065 1.00 0.40 H new ATOM 0 HD2 TYR A 34 -3.727 -2.770 -1.133 1.00 0.34 H new ATOM 0 HE1 TYR A 34 -6.352 -6.571 0.556 1.00 0.48 H new ATOM 0 HE2 TYR A 34 -2.732 -4.332 0.480 1.00 0.43 H new ATOM 0 HH TYR A 34 -4.648 -6.901 2.009 1.00 0.57 H new ATOM 388 N ILE A 35 -4.045 -2.627 -4.540 1.00 0.32 N ATOM 389 CA ILE A 35 -2.618 -2.702 -4.802 1.00 0.36 C ATOM 390 C ILE A 35 -1.914 -1.551 -4.100 1.00 0.29 C ATOM 391 O ILE A 35 -2.556 -0.591 -3.666 1.00 0.29 O ATOM 392 CB ILE A 35 -2.285 -2.652 -6.312 1.00 0.48 C ATOM 393 CG1 ILE A 35 -2.828 -1.366 -6.942 1.00 0.50 C ATOM 394 CG2 ILE A 35 -2.832 -3.880 -7.025 1.00 0.59 C ATOM 395 CD1 ILE A 35 -2.443 -1.186 -8.396 1.00 0.64 C ATOM 0 H ILE A 35 -4.456 -1.712 -4.723 1.00 0.32 H new ATOM 0 HA ILE A 35 -2.271 -3.662 -4.420 1.00 0.36 H new ATOM 0 HB ILE A 35 -1.201 -2.652 -6.424 1.00 0.48 H new ATOM 0 HG12 ILE A 35 -3.915 -1.364 -6.861 1.00 0.50 H new ATOM 0 HG13 ILE A 35 -2.464 -0.512 -6.371 1.00 0.50 H new ATOM 0 HG21 ILE A 35 -2.587 -3.824 -8.086 1.00 0.59 H new ATOM 0 HG22 ILE A 35 -2.387 -4.778 -6.596 1.00 0.59 H new ATOM 0 HG23 ILE A 35 -3.915 -3.918 -6.905 1.00 0.59 H new ATOM 0 HD11 ILE A 35 -2.864 -0.253 -8.771 1.00 0.64 H new ATOM 0 HD12 ILE A 35 -1.357 -1.155 -8.484 1.00 0.64 H new ATOM 0 HD13 ILE A 35 -2.830 -2.020 -8.981 1.00 0.64 H new ATOM 407 N CYS A 36 -0.605 -1.641 -4.004 1.00 0.26 N ATOM 408 CA CYS A 36 0.181 -0.618 -3.339 1.00 0.23 C ATOM 409 C CYS A 36 1.206 -0.034 -4.294 1.00 0.25 C ATOM 410 O CYS A 36 1.906 -0.763 -4.995 1.00 0.29 O ATOM 411 CB CYS A 36 0.872 -1.193 -2.094 1.00 0.26 C ATOM 412 SG CYS A 36 -0.240 -1.447 -0.679 1.00 0.26 S ATOM 0 H CYS A 36 -0.058 -2.416 -4.380 1.00 0.26 H new ATOM 0 HA CYS A 36 -0.490 0.180 -3.021 1.00 0.23 H new ATOM 0 HB2 CYS A 36 1.334 -2.145 -2.355 1.00 0.26 H new ATOM 0 HB3 CYS A 36 1.676 -0.520 -1.795 1.00 0.26 H new ATOM 417 N ARG A 37 1.266 1.282 -4.345 1.00 0.26 N ATOM 418 CA ARG A 37 2.236 1.969 -5.173 1.00 0.30 C ATOM 419 C ARG A 37 3.206 2.742 -4.296 1.00 0.25 C ATOM 420 O ARG A 37 2.885 3.817 -3.790 1.00 0.28 O ATOM 421 CB ARG A 37 1.530 2.899 -6.150 1.00 0.38 C ATOM 422 CG ARG A 37 0.731 2.160 -7.209 1.00 0.83 C ATOM 423 CD ARG A 37 0.256 3.102 -8.296 1.00 1.27 C ATOM 424 NE ARG A 37 -0.413 2.396 -9.390 1.00 2.34 N ATOM 425 CZ ARG A 37 -0.565 2.906 -10.614 1.00 3.30 C ATOM 426 NH1 ARG A 37 -0.105 4.120 -10.890 1.00 3.45 N ATOM 427 NH2 ARG A 37 -1.175 2.198 -11.558 1.00 4.43 N ATOM 0 H ARG A 37 0.649 1.900 -3.818 1.00 0.26 H new ATOM 0 HA ARG A 37 2.799 1.235 -5.750 1.00 0.30 H new ATOM 0 HB2 ARG A 37 0.863 3.559 -5.596 1.00 0.38 H new ATOM 0 HB3 ARG A 37 2.271 3.532 -6.639 1.00 0.38 H new ATOM 0 HG2 ARG A 37 1.345 1.374 -7.649 1.00 0.83 H new ATOM 0 HG3 ARG A 37 -0.127 1.673 -6.746 1.00 0.83 H new ATOM 0 HD2 ARG A 37 -0.429 3.833 -7.866 1.00 1.27 H new ATOM 0 HD3 ARG A 37 1.107 3.656 -8.691 1.00 1.27 H new ATOM 0 HE ARG A 37 -0.783 1.463 -9.207 1.00 2.34 H new ATOM 0 HH11 ARG A 37 0.365 4.664 -10.166 1.00 3.45 H new ATOM 0 HH12 ARG A 37 -0.222 4.509 -11.826 1.00 3.45 H new ATOM 0 HH21 ARG A 37 -1.527 1.264 -11.348 1.00 4.43 H new ATOM 0 HH22 ARG A 37 -1.291 2.588 -12.493 1.00 4.43 H new ATOM 441 N CYS A 38 4.387 2.178 -4.113 1.00 0.23 N ATOM 442 CA CYS A 38 5.378 2.743 -3.211 1.00 0.20 C ATOM 443 C CYS A 38 6.151 3.872 -3.874 1.00 0.22 C ATOM 444 O CYS A 38 6.316 3.900 -5.098 1.00 0.27 O ATOM 445 CB CYS A 38 6.344 1.650 -2.753 1.00 0.22 C ATOM 446 SG CYS A 38 5.538 0.277 -1.878 1.00 0.24 S ATOM 0 H CYS A 38 4.686 1.322 -4.581 1.00 0.23 H new ATOM 0 HA CYS A 38 4.855 3.155 -2.348 1.00 0.20 H new ATOM 0 HB2 CYS A 38 6.870 1.255 -3.622 1.00 0.22 H new ATOM 0 HB3 CYS A 38 7.096 2.093 -2.100 1.00 0.22 H new ATOM 451 N ASN A 39 6.607 4.806 -3.055 1.00 0.24 N ATOM 452 CA ASN A 39 7.450 5.895 -3.518 1.00 0.28 C ATOM 453 C ASN A 39 8.899 5.433 -3.546 1.00 0.28 C ATOM 454 O ASN A 39 9.246 4.451 -2.890 1.00 0.34 O ATOM 455 CB ASN A 39 7.293 7.116 -2.604 1.00 0.33 C ATOM 456 CG ASN A 39 5.919 7.757 -2.714 1.00 0.42 C ATOM 457 OD1 ASN A 39 5.701 8.635 -3.546 1.00 0.63 O ATOM 458 ND2 ASN A 39 4.988 7.332 -1.870 1.00 0.71 N ATOM 0 H ASN A 39 6.404 4.830 -2.056 1.00 0.24 H new ATOM 0 HA ASN A 39 7.147 6.183 -4.524 1.00 0.28 H new ATOM 0 HB2 ASN A 39 7.468 6.816 -1.571 1.00 0.33 H new ATOM 0 HB3 ASN A 39 8.055 7.854 -2.856 1.00 0.33 H new ATOM 0 HD21 ASN A 39 4.052 7.736 -1.897 1.00 0.71 H new ATOM 0 HD22 ASN A 39 5.208 6.601 -1.194 1.00 0.71 H new ATOM 465 N GLN A 40 9.733 6.129 -4.316 1.00 0.41 N ATOM 466 CA GLN A 40 11.144 5.766 -4.456 1.00 0.50 C ATOM 467 C GLN A 40 11.807 5.592 -3.097 1.00 0.52 C ATOM 468 O GLN A 40 11.805 6.506 -2.267 1.00 1.12 O ATOM 469 CB GLN A 40 11.895 6.818 -5.271 1.00 0.72 C ATOM 470 CG GLN A 40 11.386 6.956 -6.692 1.00 1.36 C ATOM 471 CD GLN A 40 12.200 7.940 -7.512 1.00 2.23 C ATOM 472 OE1 GLN A 40 13.400 8.111 -7.293 1.00 2.90 O ATOM 473 NE2 GLN A 40 11.554 8.585 -8.469 1.00 2.87 N ATOM 0 H GLN A 40 9.456 6.950 -4.854 1.00 0.41 H new ATOM 0 HA GLN A 40 11.187 4.813 -4.984 1.00 0.50 H new ATOM 0 HB2 GLN A 40 11.814 7.782 -4.769 1.00 0.72 H new ATOM 0 HB3 GLN A 40 12.954 6.560 -5.296 1.00 0.72 H new ATOM 0 HG2 GLN A 40 11.407 5.980 -7.177 1.00 1.36 H new ATOM 0 HG3 GLN A 40 10.345 7.280 -6.671 1.00 1.36 H new ATOM 0 HE21 GLN A 40 10.559 8.414 -8.618 1.00 2.87 H new ATOM 0 HE22 GLN A 40 12.050 9.253 -9.059 1.00 2.87 H new ATOM 482 N GLY A 41 12.363 4.411 -2.879 1.00 0.48 N ATOM 483 CA GLY A 41 12.950 4.086 -1.598 1.00 0.42 C ATOM 484 C GLY A 41 12.160 3.009 -0.885 1.00 0.33 C ATOM 485 O GLY A 41 12.647 2.386 0.057 1.00 0.38 O ATOM 0 H GLY A 41 12.418 3.666 -3.574 1.00 0.48 H new ATOM 0 HA2 GLY A 41 13.977 3.751 -1.741 1.00 0.42 H new ATOM 0 HA3 GLY A 41 12.990 4.981 -0.977 1.00 0.42 H new ATOM 489 N TYR A 42 10.933 2.785 -1.344 1.00 0.25 N ATOM 490 CA TYR A 42 10.070 1.764 -0.766 1.00 0.21 C ATOM 491 C TYR A 42 9.794 0.656 -1.781 1.00 0.22 C ATOM 492 O TYR A 42 9.995 0.834 -2.983 1.00 0.26 O ATOM 493 CB TYR A 42 8.760 2.386 -0.276 1.00 0.19 C ATOM 494 CG TYR A 42 8.924 3.280 0.935 1.00 0.24 C ATOM 495 CD1 TYR A 42 8.874 2.749 2.217 1.00 0.30 C ATOM 496 CD2 TYR A 42 9.142 4.646 0.799 1.00 0.34 C ATOM 497 CE1 TYR A 42 9.023 3.551 3.329 1.00 0.39 C ATOM 498 CE2 TYR A 42 9.295 5.456 1.909 1.00 0.42 C ATOM 499 CZ TYR A 42 9.238 4.902 3.171 1.00 0.43 C ATOM 500 OH TYR A 42 9.395 5.702 4.281 1.00 0.54 O ATOM 0 H TYR A 42 10.514 3.300 -2.118 1.00 0.25 H new ATOM 0 HA TYR A 42 10.582 1.323 0.089 1.00 0.21 H new ATOM 0 HB2 TYR A 42 8.318 2.965 -1.087 1.00 0.19 H new ATOM 0 HB3 TYR A 42 8.058 1.588 -0.035 1.00 0.19 H new ATOM 0 HD1 TYR A 42 8.716 1.688 2.346 1.00 0.30 H new ATOM 0 HD2 TYR A 42 9.193 5.081 -0.188 1.00 0.34 H new ATOM 0 HE1 TYR A 42 8.971 3.122 4.319 1.00 0.39 H new ATOM 0 HE2 TYR A 42 9.458 6.517 1.789 1.00 0.42 H new ATOM 0 HH TYR A 42 9.539 6.629 3.998 1.00 0.54 H new ATOM 510 N ARG A 43 9.333 -0.485 -1.289 1.00 0.24 N ATOM 511 CA ARG A 43 9.130 -1.663 -2.124 1.00 0.31 C ATOM 512 C ARG A 43 7.857 -2.404 -1.731 1.00 0.24 C ATOM 513 O ARG A 43 7.368 -2.265 -0.607 1.00 0.21 O ATOM 514 CB ARG A 43 10.329 -2.602 -1.996 1.00 0.49 C ATOM 515 CG ARG A 43 10.714 -2.907 -0.558 1.00 0.57 C ATOM 516 CD ARG A 43 11.878 -3.875 -0.494 1.00 0.83 C ATOM 517 NE ARG A 43 12.396 -4.029 0.867 1.00 1.68 N ATOM 518 CZ ARG A 43 13.024 -5.121 1.301 1.00 2.22 C ATOM 519 NH1 ARG A 43 13.150 -6.176 0.507 1.00 2.20 N ATOM 520 NH2 ARG A 43 13.514 -5.160 2.533 1.00 3.05 N ATOM 0 H ARG A 43 9.090 -0.621 -0.308 1.00 0.24 H new ATOM 0 HA ARG A 43 9.030 -1.332 -3.158 1.00 0.31 H new ATOM 0 HB2 ARG A 43 10.104 -3.537 -2.509 1.00 0.49 H new ATOM 0 HB3 ARG A 43 11.184 -2.157 -2.505 1.00 0.49 H new ATOM 0 HG2 ARG A 43 10.979 -1.982 -0.046 1.00 0.57 H new ATOM 0 HG3 ARG A 43 9.858 -3.329 -0.032 1.00 0.57 H new ATOM 0 HD2 ARG A 43 11.561 -4.847 -0.872 1.00 0.83 H new ATOM 0 HD3 ARG A 43 12.677 -3.524 -1.147 1.00 0.83 H new ATOM 0 HE ARG A 43 12.269 -3.256 1.520 1.00 1.68 H new ATOM 0 HH11 ARG A 43 12.766 -6.152 -0.438 1.00 2.20 H new ATOM 0 HH12 ARG A 43 13.631 -7.011 0.841 1.00 2.20 H new ATOM 0 HH21 ARG A 43 13.410 -4.354 3.149 1.00 3.05 H new ATOM 0 HH22 ARG A 43 13.995 -5.996 2.864 1.00 3.05 H new ATOM 534 N ILE A 44 7.336 -3.192 -2.664 1.00 0.29 N ATOM 535 CA ILE A 44 6.124 -3.966 -2.432 1.00 0.27 C ATOM 536 C ILE A 44 6.449 -5.278 -1.743 1.00 0.28 C ATOM 537 O ILE A 44 7.364 -5.995 -2.146 1.00 0.33 O ATOM 538 CB ILE A 44 5.363 -4.247 -3.751 1.00 0.32 C ATOM 539 CG1 ILE A 44 4.724 -2.961 -4.266 1.00 0.33 C ATOM 540 CG2 ILE A 44 4.305 -5.328 -3.565 1.00 0.34 C ATOM 541 CD1 ILE A 44 3.854 -2.281 -3.233 1.00 0.28 C ATOM 0 H ILE A 44 7.738 -3.312 -3.594 1.00 0.29 H new ATOM 0 HA ILE A 44 5.480 -3.369 -1.786 1.00 0.27 H new ATOM 0 HB ILE A 44 6.081 -4.611 -4.486 1.00 0.32 H new ATOM 0 HG12 ILE A 44 5.508 -2.273 -4.583 1.00 0.33 H new ATOM 0 HG13 ILE A 44 4.124 -3.187 -5.147 1.00 0.33 H new ATOM 0 HG21 ILE A 44 3.790 -5.500 -4.510 1.00 0.34 H new ATOM 0 HG22 ILE A 44 4.782 -6.252 -3.239 1.00 0.34 H new ATOM 0 HG23 ILE A 44 3.585 -5.006 -2.813 1.00 0.34 H new ATOM 0 HD11 ILE A 44 3.427 -1.372 -3.658 1.00 0.28 H new ATOM 0 HD12 ILE A 44 3.050 -2.954 -2.934 1.00 0.28 H new ATOM 0 HD13 ILE A 44 4.456 -2.026 -2.361 1.00 0.28 H new ATOM 553 N SER A 45 5.698 -5.580 -0.703 1.00 0.28 N ATOM 554 CA SER A 45 5.893 -6.795 0.047 1.00 0.33 C ATOM 555 C SER A 45 4.549 -7.475 0.274 1.00 0.32 C ATOM 556 O SER A 45 3.499 -6.867 0.078 1.00 0.31 O ATOM 557 CB SER A 45 6.583 -6.475 1.376 1.00 0.39 C ATOM 558 OG SER A 45 6.864 -7.652 2.114 1.00 0.49 O ATOM 0 H SER A 45 4.940 -4.991 -0.359 1.00 0.28 H new ATOM 0 HA SER A 45 6.532 -7.478 -0.513 1.00 0.33 H new ATOM 0 HB2 SER A 45 7.510 -5.935 1.185 1.00 0.39 H new ATOM 0 HB3 SER A 45 5.947 -5.817 1.968 1.00 0.39 H new ATOM 0 HG SER A 45 7.306 -7.413 2.956 1.00 0.49 H new ATOM 564 N LEU A 46 4.584 -8.740 0.659 1.00 0.45 N ATOM 565 CA LEU A 46 3.369 -9.489 0.935 1.00 0.48 C ATOM 566 C LEU A 46 3.434 -10.049 2.346 1.00 0.62 C ATOM 567 O LEU A 46 4.355 -10.795 2.687 1.00 0.88 O ATOM 568 CB LEU A 46 3.192 -10.631 -0.076 1.00 0.66 C ATOM 569 CG LEU A 46 3.162 -10.214 -1.551 1.00 0.71 C ATOM 570 CD1 LEU A 46 3.085 -11.436 -2.455 1.00 0.95 C ATOM 571 CD2 LEU A 46 1.990 -9.283 -1.822 1.00 0.66 C ATOM 0 H LEU A 46 5.445 -9.272 0.788 1.00 0.45 H new ATOM 0 HA LEU A 46 2.513 -8.820 0.845 1.00 0.48 H new ATOM 0 HB2 LEU A 46 4.004 -11.345 0.064 1.00 0.66 H new ATOM 0 HB3 LEU A 46 2.264 -11.154 0.154 1.00 0.66 H new ATOM 0 HG LEU A 46 4.087 -9.680 -1.770 1.00 0.71 H new ATOM 0 HD11 LEU A 46 3.065 -11.117 -3.497 1.00 0.95 H new ATOM 0 HD12 LEU A 46 3.956 -12.069 -2.286 1.00 0.95 H new ATOM 0 HD13 LEU A 46 2.179 -11.998 -2.230 1.00 0.95 H new ATOM 0 HD21 LEU A 46 1.987 -8.999 -2.874 1.00 0.66 H new ATOM 0 HD22 LEU A 46 1.057 -9.793 -1.581 1.00 0.66 H new ATOM 0 HD23 LEU A 46 2.085 -8.389 -1.205 1.00 0.66 H new ATOM 583 N ASP A 47 2.461 -9.689 3.166 1.00 0.57 N ATOM 584 CA ASP A 47 2.459 -10.097 4.563 1.00 0.81 C ATOM 585 C ASP A 47 1.825 -11.470 4.755 1.00 0.98 C ATOM 586 O ASP A 47 0.730 -11.589 5.303 1.00 1.62 O ATOM 587 CB ASP A 47 1.752 -9.057 5.421 1.00 0.94 C ATOM 588 CG ASP A 47 2.719 -8.068 6.033 1.00 1.86 C ATOM 589 OD1 ASP A 47 3.213 -7.176 5.310 1.00 2.52 O ATOM 590 OD2 ASP A 47 3.001 -8.185 7.247 1.00 2.20 O ATOM 0 H ASP A 47 1.663 -9.116 2.890 1.00 0.57 H new ATOM 0 HA ASP A 47 3.498 -10.171 4.883 1.00 0.81 H new ATOM 0 HB2 ASP A 47 1.023 -8.521 4.813 1.00 0.94 H new ATOM 0 HB3 ASP A 47 1.198 -9.559 6.214 1.00 0.94 H new ATOM 595 N GLY A 48 2.512 -12.500 4.274 1.00 1.00 N ATOM 596 CA GLY A 48 2.091 -13.870 4.522 1.00 1.17 C ATOM 597 C GLY A 48 1.009 -14.351 3.573 1.00 1.17 C ATOM 598 O GLY A 48 1.272 -15.149 2.674 1.00 1.42 O ATOM 0 H GLY A 48 3.359 -12.411 3.713 1.00 1.00 H new ATOM 0 HA2 GLY A 48 2.956 -14.528 4.438 1.00 1.17 H new ATOM 0 HA3 GLY A 48 1.727 -13.950 5.546 1.00 1.17 H new ATOM 602 N THR A 49 -0.204 -13.843 3.755 1.00 0.98 N ATOM 603 CA THR A 49 -1.370 -14.316 3.011 1.00 1.04 C ATOM 604 C THR A 49 -1.361 -13.849 1.556 1.00 0.95 C ATOM 605 O THR A 49 -2.270 -14.167 0.789 1.00 1.19 O ATOM 606 CB THR A 49 -2.665 -13.831 3.680 1.00 1.07 C ATOM 607 OG1 THR A 49 -2.564 -12.426 3.950 1.00 0.94 O ATOM 608 CG2 THR A 49 -2.930 -14.589 4.973 1.00 1.27 C ATOM 0 H THR A 49 -0.409 -13.096 4.418 1.00 0.98 H new ATOM 0 HA THR A 49 -1.325 -15.405 3.020 1.00 1.04 H new ATOM 0 HB THR A 49 -3.498 -14.018 3.002 1.00 1.07 H new ATOM 0 HG1 THR A 49 -3.390 -12.114 4.376 1.00 0.94 H new ATOM 0 HG21 THR A 49 -3.853 -14.225 5.425 1.00 1.27 H new ATOM 0 HG22 THR A 49 -3.026 -15.653 4.758 1.00 1.27 H new ATOM 0 HG23 THR A 49 -2.101 -14.432 5.663 1.00 1.27 H new ATOM 616 N GLY A 50 -0.340 -13.098 1.178 1.00 0.79 N ATOM 617 CA GLY A 50 -0.276 -12.578 -0.169 1.00 0.74 C ATOM 618 C GLY A 50 -1.000 -11.259 -0.292 1.00 0.63 C ATOM 619 O GLY A 50 -1.393 -10.852 -1.385 1.00 0.70 O ATOM 0 H GLY A 50 0.443 -12.840 1.778 1.00 0.79 H new ATOM 0 HA2 GLY A 50 0.766 -12.450 -0.461 1.00 0.74 H new ATOM 0 HA3 GLY A 50 -0.714 -13.299 -0.859 1.00 0.74 H new ATOM 623 N ASN A 51 -1.193 -10.600 0.841 1.00 0.55 N ATOM 624 CA ASN A 51 -1.782 -9.274 0.849 1.00 0.50 C ATOM 625 C ASN A 51 -0.704 -8.248 0.532 1.00 0.39 C ATOM 626 O ASN A 51 0.415 -8.336 1.040 1.00 0.34 O ATOM 627 CB ASN A 51 -2.459 -8.974 2.198 1.00 0.59 C ATOM 628 CG ASN A 51 -1.492 -8.891 3.367 1.00 0.89 C ATOM 629 OD1 ASN A 51 -0.962 -7.827 3.674 1.00 1.50 O ATOM 630 ND2 ASN A 51 -1.286 -10.004 4.052 1.00 1.34 N ATOM 0 H ASN A 51 -0.950 -10.963 1.763 1.00 0.55 H new ATOM 0 HA ASN A 51 -2.559 -9.223 0.086 1.00 0.50 H new ATOM 0 HB2 ASN A 51 -3.001 -8.031 2.120 1.00 0.59 H new ATOM 0 HB3 ASN A 51 -3.197 -9.750 2.404 1.00 0.59 H new ATOM 0 HD21 ASN A 51 -0.670 -9.996 4.865 1.00 1.34 H new ATOM 0 HD22 ASN A 51 -1.744 -10.870 3.767 1.00 1.34 H new ATOM 637 N VAL A 52 -1.039 -7.299 -0.330 1.00 0.39 N ATOM 638 CA VAL A 52 -0.063 -6.350 -0.848 1.00 0.34 C ATOM 639 C VAL A 52 0.205 -5.234 0.150 1.00 0.30 C ATOM 640 O VAL A 52 -0.701 -4.487 0.519 1.00 0.33 O ATOM 641 CB VAL A 52 -0.534 -5.727 -2.180 1.00 0.41 C ATOM 642 CG1 VAL A 52 0.548 -4.834 -2.774 1.00 0.39 C ATOM 643 CG2 VAL A 52 -0.941 -6.812 -3.167 1.00 0.50 C ATOM 0 H VAL A 52 -1.985 -7.165 -0.687 1.00 0.39 H new ATOM 0 HA VAL A 52 0.857 -6.909 -1.020 1.00 0.34 H new ATOM 0 HB VAL A 52 -1.407 -5.108 -1.975 1.00 0.41 H new ATOM 0 HG11 VAL A 52 0.193 -4.407 -3.712 1.00 0.39 H new ATOM 0 HG12 VAL A 52 0.782 -4.031 -2.075 1.00 0.39 H new ATOM 0 HG13 VAL A 52 1.445 -5.424 -2.961 1.00 0.39 H new ATOM 0 HG21 VAL A 52 -1.270 -6.352 -4.099 1.00 0.50 H new ATOM 0 HG22 VAL A 52 -0.089 -7.463 -3.364 1.00 0.50 H new ATOM 0 HG23 VAL A 52 -1.756 -7.400 -2.746 1.00 0.50 H new ATOM 653 N THR A 53 1.446 -5.135 0.591 1.00 0.25 N ATOM 654 CA THR A 53 1.849 -4.080 1.500 1.00 0.23 C ATOM 655 C THR A 53 3.071 -3.354 0.968 1.00 0.21 C ATOM 656 O THR A 53 3.668 -3.760 -0.032 1.00 0.23 O ATOM 657 CB THR A 53 2.153 -4.637 2.911 1.00 0.23 C ATOM 658 OG1 THR A 53 3.232 -5.580 2.863 1.00 1.05 O ATOM 659 CG2 THR A 53 0.934 -5.318 3.503 1.00 1.02 C ATOM 0 H THR A 53 2.195 -5.777 0.332 1.00 0.25 H new ATOM 0 HA THR A 53 1.017 -3.380 1.575 1.00 0.23 H new ATOM 0 HB THR A 53 2.433 -3.792 3.539 1.00 0.23 H new ATOM 0 HG1 THR A 53 3.213 -6.140 3.667 1.00 1.05 H new ATOM 0 HG21 THR A 53 1.176 -5.700 4.495 1.00 1.02 H new ATOM 0 HG22 THR A 53 0.118 -4.600 3.580 1.00 1.02 H new ATOM 0 HG23 THR A 53 0.631 -6.144 2.860 1.00 1.02 H new ATOM 667 N CYS A 54 3.436 -2.276 1.632 1.00 0.24 N ATOM 668 CA CYS A 54 4.583 -1.496 1.227 1.00 0.21 C ATOM 669 C CYS A 54 5.568 -1.407 2.377 1.00 0.24 C ATOM 670 O CYS A 54 5.186 -1.113 3.513 1.00 0.29 O ATOM 671 CB CYS A 54 4.151 -0.098 0.783 1.00 0.22 C ATOM 672 SG CYS A 54 5.486 0.903 0.050 1.00 0.19 S ATOM 0 H CYS A 54 2.952 -1.921 2.457 1.00 0.24 H new ATOM 0 HA CYS A 54 5.066 -1.986 0.381 1.00 0.21 H new ATOM 0 HB2 CYS A 54 3.344 -0.194 0.057 1.00 0.22 H new ATOM 0 HB3 CYS A 54 3.744 0.434 1.643 1.00 0.22 H new ATOM 677 N ILE A 55 6.824 -1.675 2.083 1.00 0.24 N ATOM 678 CA ILE A 55 7.865 -1.659 3.094 1.00 0.30 C ATOM 679 C ILE A 55 9.079 -0.915 2.571 1.00 0.28 C ATOM 680 O ILE A 55 9.197 -0.673 1.371 1.00 0.28 O ATOM 681 CB ILE A 55 8.287 -3.082 3.524 1.00 0.37 C ATOM 682 CG1 ILE A 55 8.706 -3.920 2.315 1.00 0.37 C ATOM 683 CG2 ILE A 55 7.157 -3.767 4.275 1.00 0.43 C ATOM 684 CD1 ILE A 55 9.485 -5.163 2.688 1.00 0.47 C ATOM 0 H ILE A 55 7.151 -1.908 1.146 1.00 0.24 H new ATOM 0 HA ILE A 55 7.457 -1.153 3.969 1.00 0.30 H new ATOM 0 HB ILE A 55 9.146 -2.992 4.189 1.00 0.37 H new ATOM 0 HG12 ILE A 55 7.816 -4.211 1.758 1.00 0.37 H new ATOM 0 HG13 ILE A 55 9.312 -3.306 1.649 1.00 0.37 H new ATOM 0 HG21 ILE A 55 7.471 -4.768 4.571 1.00 0.43 H new ATOM 0 HG22 ILE A 55 6.907 -3.188 5.164 1.00 0.43 H new ATOM 0 HG23 ILE A 55 6.281 -3.837 3.630 1.00 0.43 H new ATOM 0 HD11 ILE A 55 9.751 -5.711 1.784 1.00 0.47 H new ATOM 0 HD12 ILE A 55 10.393 -4.878 3.219 1.00 0.47 H new ATOM 0 HD13 ILE A 55 8.873 -5.797 3.330 1.00 0.47 H new ATOM 696 N VAL A 56 9.973 -0.546 3.468 1.00 0.37 N ATOM 697 CA VAL A 56 11.158 0.202 3.096 1.00 0.41 C ATOM 698 C VAL A 56 12.146 -0.682 2.336 1.00 0.44 C ATOM 699 O VAL A 56 12.363 -1.848 2.680 1.00 0.58 O ATOM 700 CB VAL A 56 11.849 0.822 4.336 1.00 0.57 C ATOM 701 CG1 VAL A 56 12.346 -0.261 5.286 1.00 0.74 C ATOM 702 CG2 VAL A 56 12.990 1.743 3.920 1.00 0.57 C ATOM 0 H VAL A 56 9.900 -0.753 4.464 1.00 0.37 H new ATOM 0 HA VAL A 56 10.836 1.013 2.442 1.00 0.41 H new ATOM 0 HB VAL A 56 11.108 1.419 4.867 1.00 0.57 H new ATOM 0 HG11 VAL A 56 12.827 0.203 6.147 1.00 0.74 H new ATOM 0 HG12 VAL A 56 11.503 -0.865 5.622 1.00 0.74 H new ATOM 0 HG13 VAL A 56 13.064 -0.897 4.769 1.00 0.74 H new ATOM 0 HG21 VAL A 56 13.459 2.166 4.809 1.00 0.57 H new ATOM 0 HG22 VAL A 56 13.729 1.175 3.355 1.00 0.57 H new ATOM 0 HG23 VAL A 56 12.599 2.548 3.298 1.00 0.57 H new ATOM 712 N ARG A 57 12.696 -0.131 1.268 1.00 0.41 N ATOM 713 CA ARG A 57 13.782 -0.767 0.547 1.00 0.52 C ATOM 714 C ARG A 57 15.092 -0.336 1.188 1.00 0.70 C ATOM 715 O ARG A 57 15.796 -1.136 1.804 1.00 1.66 O ATOM 716 CB ARG A 57 13.756 -0.353 -0.931 1.00 0.77 C ATOM 717 CG ARG A 57 14.881 -0.943 -1.767 1.00 1.01 C ATOM 718 CD ARG A 57 15.095 -0.151 -3.051 1.00 2.08 C ATOM 719 NE ARG A 57 13.879 -0.053 -3.861 1.00 2.80 N ATOM 720 CZ ARG A 57 13.629 0.941 -4.718 1.00 3.80 C ATOM 721 NH1 ARG A 57 14.523 1.901 -4.913 1.00 4.23 N ATOM 722 NH2 ARG A 57 12.491 0.961 -5.397 1.00 4.70 N ATOM 0 H ARG A 57 12.403 0.765 0.879 1.00 0.41 H new ATOM 0 HA ARG A 57 13.677 -1.851 0.595 1.00 0.52 H new ATOM 0 HB2 ARG A 57 12.802 -0.654 -1.364 1.00 0.77 H new ATOM 0 HB3 ARG A 57 13.805 0.734 -0.992 1.00 0.77 H new ATOM 0 HG2 ARG A 57 15.803 -0.951 -1.185 1.00 1.01 H new ATOM 0 HG3 ARG A 57 14.649 -1.980 -2.012 1.00 1.01 H new ATOM 0 HD2 ARG A 57 15.443 0.851 -2.802 1.00 2.08 H new ATOM 0 HD3 ARG A 57 15.882 -0.624 -3.639 1.00 2.08 H new ATOM 0 HE ARG A 57 13.180 -0.789 -3.765 1.00 2.80 H new ATOM 0 HH11 ARG A 57 15.409 1.884 -4.407 1.00 4.23 H new ATOM 0 HH12 ARG A 57 14.325 2.657 -5.569 1.00 4.23 H new ATOM 0 HH21 ARG A 57 11.805 0.217 -5.265 1.00 4.70 H new ATOM 0 HH22 ARG A 57 12.301 1.720 -6.051 1.00 4.70 H new ATOM 736 N GLN A 58 15.359 0.958 1.075 1.00 0.89 N ATOM 737 CA GLN A 58 16.551 1.585 1.621 1.00 1.06 C ATOM 738 C GLN A 58 16.600 3.023 1.137 1.00 1.84 C ATOM 739 O GLN A 58 16.462 3.270 -0.064 1.00 2.61 O ATOM 740 CB GLN A 58 17.821 0.844 1.191 1.00 1.42 C ATOM 741 CG GLN A 58 19.100 1.578 1.545 1.00 1.86 C ATOM 742 CD GLN A 58 20.340 0.776 1.221 1.00 2.44 C ATOM 743 OE1 GLN A 58 20.344 -0.451 1.308 1.00 3.32 O ATOM 744 NE2 GLN A 58 21.392 1.462 0.816 1.00 2.56 N ATOM 0 H GLN A 58 14.742 1.611 0.593 1.00 0.89 H new ATOM 0 HA GLN A 58 16.505 1.549 2.709 1.00 1.06 H new ATOM 0 HB2 GLN A 58 17.834 -0.140 1.660 1.00 1.42 H new ATOM 0 HB3 GLN A 58 17.791 0.683 0.113 1.00 1.42 H new ATOM 0 HG2 GLN A 58 19.133 2.524 1.005 1.00 1.86 H new ATOM 0 HG3 GLN A 58 19.094 1.818 2.608 1.00 1.86 H new ATOM 0 HE21 GLN A 58 21.346 2.479 0.758 1.00 2.56 H new ATOM 0 HE22 GLN A 58 22.251 0.975 0.561 1.00 2.56 H new