USER MOD reduce.3.24.130724 H: found=0, std=0, add=345, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 342 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 34 SER OG : rot -99:sc= 0.0453 USER MOD Set 1.2: A 37 THR OG1 : rot 100:sc= 1.17 USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= -1.6 X(o=-1.6,f=-1.9) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 ASN : amide:sc=-0.00977 K(o=-0.0098,f=-1.1) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 170:sc= -0.784 USER MOD Single : A 27 TYR OH : rot 180:sc= -0.703 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot -30:sc= 0.0438 USER MOD Single : A 36 SER OG : rot 180:sc= 0.0194 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 GLN : amide:sc= 0 X(o=0,f=-0.064) USER MOD Single : A 46 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 0.068 -0.351 -0.235 1.00 4.24 N ATOM 2 CA ALA A 1 1.454 0.097 -0.165 1.00 53.34 C ATOM 3 C ALA A 1 2.392 -0.919 -0.808 1.00 1.35 C ATOM 4 O ALA A 1 2.286 -2.120 -0.559 1.00 11.21 O ATOM 5 CB ALA A 1 1.855 0.349 1.280 1.00 2.54 C ATOM 0 H1 ALA A 1 -0.549 0.358 0.209 1.00 4.24 H new ATOM 0 H2 ALA A 1 -0.207 -0.474 -1.230 1.00 4.24 H new ATOM 0 H3 ALA A 1 -0.030 -1.257 0.266 1.00 4.24 H new ATOM 0 HA ALA A 1 1.537 1.031 -0.721 1.00 53.34 H new ATOM 0 HB1 ALA A 1 2.892 0.683 1.317 1.00 2.54 H new ATOM 0 HB2 ALA A 1 1.211 1.117 1.708 1.00 2.54 H new ATOM 0 HB3 ALA A 1 1.750 -0.572 1.853 1.00 2.54 H new ATOM 11 N ASP A 2 3.309 -0.430 -1.634 1.00 45.55 N ATOM 12 CA ASP A 2 4.267 -1.295 -2.312 1.00 63.44 C ATOM 13 C ASP A 2 5.687 -0.760 -2.159 1.00 24.03 C ATOM 14 O ASP A 2 5.909 0.450 -2.168 1.00 23.04 O ATOM 15 CB ASP A 2 3.914 -1.420 -3.795 1.00 73.32 C ATOM 16 CG ASP A 2 2.897 -2.514 -4.058 1.00 24.21 C ATOM 17 OD1 ASP A 2 1.692 -2.266 -3.848 1.00 52.14 O ATOM 18 OD2 ASP A 2 3.308 -3.619 -4.472 1.00 53.21 O ATOM 0 H ASP A 2 3.410 0.562 -1.851 1.00 45.55 H new ATOM 0 HA ASP A 2 4.218 -2.281 -1.850 1.00 63.44 H new ATOM 0 HB2 ASP A 2 3.521 -0.469 -4.153 1.00 73.32 H new ATOM 0 HB3 ASP A 2 4.820 -1.625 -4.365 1.00 73.32 H new ATOM 23 N ASN A 3 6.645 -1.670 -2.017 1.00 25.32 N ATOM 24 CA ASN A 3 8.044 -1.289 -1.859 1.00 64.32 C ATOM 25 C ASN A 3 8.633 -0.819 -3.186 1.00 71.40 C ATOM 26 O ASN A 3 8.695 -1.578 -4.154 1.00 53.51 O ATOM 27 CB ASN A 3 8.857 -2.467 -1.316 1.00 41.54 C ATOM 28 CG ASN A 3 10.033 -2.016 -0.471 1.00 32.52 C ATOM 29 OD1 ASN A 3 10.376 -0.835 -0.444 1.00 42.54 O ATOM 30 ND2 ASN A 3 10.656 -2.960 0.225 1.00 1.14 N ATOM 0 H ASN A 3 6.478 -2.676 -2.008 1.00 25.32 H new ATOM 0 HA ASN A 3 8.092 -0.464 -1.148 1.00 64.32 H new ATOM 0 HB2 ASN A 3 8.209 -3.108 -0.719 1.00 41.54 H new ATOM 0 HB3 ASN A 3 9.221 -3.069 -2.149 1.00 41.54 H new ATOM 0 HD21 ASN A 3 11.454 -2.718 0.812 1.00 1.14 H new ATOM 0 HD22 ASN A 3 10.337 -3.927 0.172 1.00 1.14 H new ATOM 37 N LYS A 4 9.065 0.437 -3.223 1.00 61.54 N ATOM 38 CA LYS A 4 9.651 1.009 -4.430 1.00 10.03 C ATOM 39 C LYS A 4 11.173 1.029 -4.338 1.00 44.14 C ATOM 40 O LYS A 4 11.868 0.735 -5.312 1.00 31.22 O ATOM 41 CB LYS A 4 9.124 2.428 -4.653 1.00 41.32 C ATOM 42 CG LYS A 4 7.612 2.538 -4.557 1.00 42.01 C ATOM 43 CD LYS A 4 6.926 1.794 -5.690 1.00 71.41 C ATOM 44 CE LYS A 4 6.723 2.689 -6.903 1.00 63.30 C ATOM 45 NZ LYS A 4 5.562 2.252 -7.727 1.00 2.01 N ATOM 0 H LYS A 4 9.020 1.078 -2.431 1.00 61.54 H new ATOM 0 HA LYS A 4 9.364 0.384 -5.276 1.00 10.03 H new ATOM 0 HB2 LYS A 4 9.576 3.094 -3.918 1.00 41.32 H new ATOM 0 HB3 LYS A 4 9.443 2.775 -5.636 1.00 41.32 H new ATOM 0 HG2 LYS A 4 7.277 2.136 -3.601 1.00 42.01 H new ATOM 0 HG3 LYS A 4 7.320 3.588 -4.581 1.00 42.01 H new ATOM 0 HD2 LYS A 4 7.524 0.927 -5.972 1.00 71.41 H new ATOM 0 HD3 LYS A 4 5.962 1.418 -5.348 1.00 71.41 H new ATOM 0 HE2 LYS A 4 6.569 3.717 -6.574 1.00 63.30 H new ATOM 0 HE3 LYS A 4 7.625 2.682 -7.514 1.00 63.30 H new ATOM 0 HZ1 LYS A 4 5.457 2.887 -8.544 1.00 2.01 H new ATOM 0 HZ2 LYS A 4 5.720 1.280 -8.062 1.00 2.01 H new ATOM 0 HZ3 LYS A 4 4.696 2.283 -7.151 1.00 2.01 H new ATOM 59 N CYS A 5 11.687 1.377 -3.163 1.00 74.30 N ATOM 60 CA CYS A 5 13.127 1.434 -2.944 1.00 13.23 C ATOM 61 C CYS A 5 13.761 0.059 -3.132 1.00 40.14 C ATOM 62 O CYS A 5 14.943 -0.050 -3.455 1.00 63.42 O ATOM 63 CB CYS A 5 13.429 1.959 -1.539 1.00 2.02 C ATOM 64 SG CYS A 5 13.004 0.796 -0.203 1.00 32.21 S ATOM 0 H CYS A 5 11.127 1.624 -2.347 1.00 74.30 H new ATOM 0 HA CYS A 5 13.555 2.115 -3.680 1.00 13.23 H new ATOM 0 HB2 CYS A 5 14.490 2.199 -1.473 1.00 2.02 H new ATOM 0 HB3 CYS A 5 12.881 2.889 -1.385 1.00 2.02 H new ATOM 69 N GLU A 6 12.966 -0.986 -2.929 1.00 34.43 N ATOM 70 CA GLU A 6 13.450 -2.354 -3.076 1.00 11.11 C ATOM 71 C GLU A 6 14.090 -2.560 -4.446 1.00 12.11 C ATOM 72 O GLU A 6 14.976 -3.398 -4.609 1.00 54.20 O ATOM 73 CB GLU A 6 12.303 -3.348 -2.882 1.00 22.32 C ATOM 74 CG GLU A 6 12.762 -4.793 -2.776 1.00 32.00 C ATOM 75 CD GLU A 6 11.622 -5.746 -2.472 1.00 61.14 C ATOM 76 OE1 GLU A 6 10.563 -5.633 -3.124 1.00 43.53 O ATOM 77 OE2 GLU A 6 11.790 -6.606 -1.582 1.00 71.03 O ATOM 0 H GLU A 6 11.984 -0.912 -2.662 1.00 34.43 H new ATOM 0 HA GLU A 6 14.206 -2.529 -2.311 1.00 11.11 H new ATOM 0 HB2 GLU A 6 11.753 -3.083 -1.979 1.00 22.32 H new ATOM 0 HB3 GLU A 6 11.609 -3.256 -3.717 1.00 22.32 H new ATOM 0 HG2 GLU A 6 13.238 -5.089 -3.711 1.00 32.00 H new ATOM 0 HG3 GLU A 6 13.517 -4.874 -1.994 1.00 32.00 H new ATOM 84 N ASN A 7 13.633 -1.789 -5.428 1.00 23.04 N ATOM 85 CA ASN A 7 14.160 -1.887 -6.784 1.00 72.22 C ATOM 86 C ASN A 7 15.163 -0.771 -7.061 1.00 34.15 C ATOM 87 O ASN A 7 16.091 -0.939 -7.851 1.00 42.31 O ATOM 88 CB ASN A 7 13.019 -1.826 -7.802 1.00 31.51 C ATOM 89 CG ASN A 7 13.418 -2.391 -9.152 1.00 34.44 C ATOM 90 OD1 ASN A 7 14.571 -2.766 -9.364 1.00 32.41 O ATOM 91 ND2 ASN A 7 12.462 -2.454 -10.072 1.00 64.20 N ATOM 0 H ASN A 7 12.899 -1.090 -5.310 1.00 23.04 H new ATOM 0 HA ASN A 7 14.673 -2.844 -6.879 1.00 72.22 H new ATOM 0 HB2 ASN A 7 12.163 -2.380 -7.418 1.00 31.51 H new ATOM 0 HB3 ASN A 7 12.700 -0.791 -7.924 1.00 31.51 H new ATOM 0 HD21 ASN A 7 12.670 -2.825 -10.999 1.00 64.20 H new ATOM 0 HD22 ASN A 7 11.520 -2.131 -9.851 1.00 64.20 H new ATOM 98 N SER A 8 14.968 0.368 -6.403 1.00 65.31 N ATOM 99 CA SER A 8 15.854 1.513 -6.580 1.00 33.11 C ATOM 100 C SER A 8 16.935 1.535 -5.504 1.00 13.35 C ATOM 101 O SER A 8 16.645 1.716 -4.320 1.00 23.21 O ATOM 102 CB SER A 8 15.052 2.815 -6.540 1.00 54.14 C ATOM 103 OG SER A 8 14.534 3.134 -7.820 1.00 51.33 O ATOM 0 H SER A 8 14.205 0.522 -5.743 1.00 65.31 H new ATOM 0 HA SER A 8 16.337 1.421 -7.553 1.00 33.11 H new ATOM 0 HB2 SER A 8 14.234 2.720 -5.826 1.00 54.14 H new ATOM 0 HB3 SER A 8 15.688 3.627 -6.189 1.00 54.14 H new ATOM 0 HG SER A 8 14.024 3.969 -7.768 1.00 51.33 H new ATOM 109 N LEU A 9 18.182 1.350 -5.923 1.00 14.53 N ATOM 110 CA LEU A 9 19.308 1.349 -4.996 1.00 1.13 C ATOM 111 C LEU A 9 19.483 2.720 -4.349 1.00 61.35 C ATOM 112 O LEU A 9 19.847 2.823 -3.178 1.00 23.40 O ATOM 113 CB LEU A 9 20.592 0.948 -5.723 1.00 64.04 C ATOM 114 CG LEU A 9 21.226 2.022 -6.608 1.00 2.32 C ATOM 115 CD1 LEU A 9 22.250 2.826 -5.821 1.00 14.22 C ATOM 116 CD2 LEU A 9 21.869 1.392 -7.835 1.00 4.14 C ATOM 0 H LEU A 9 18.439 1.199 -6.899 1.00 14.53 H new ATOM 0 HA LEU A 9 19.100 0.622 -4.211 1.00 1.13 H new ATOM 0 HB2 LEU A 9 21.326 0.639 -4.979 1.00 64.04 H new ATOM 0 HB3 LEU A 9 20.379 0.076 -6.341 1.00 64.04 H new ATOM 0 HG LEU A 9 20.441 2.700 -6.942 1.00 2.32 H new ATOM 0 HD11 LEU A 9 22.691 3.585 -6.467 1.00 14.22 H new ATOM 0 HD12 LEU A 9 21.761 3.309 -4.975 1.00 14.22 H new ATOM 0 HD13 LEU A 9 23.033 2.161 -5.457 1.00 14.22 H new ATOM 0 HD21 LEU A 9 22.315 2.171 -8.453 1.00 4.14 H new ATOM 0 HD22 LEU A 9 22.642 0.691 -7.521 1.00 4.14 H new ATOM 0 HD23 LEU A 9 21.111 0.862 -8.411 1.00 4.14 H new ATOM 128 N ARG A 10 19.219 3.770 -5.120 1.00 63.33 N ATOM 129 CA ARG A 10 19.347 5.134 -4.623 1.00 13.13 C ATOM 130 C ARG A 10 18.265 5.440 -3.591 1.00 32.30 C ATOM 131 O ARG A 10 18.540 6.025 -2.544 1.00 13.54 O ATOM 132 CB ARG A 10 19.260 6.132 -5.779 1.00 70.42 C ATOM 133 CG ARG A 10 20.616 6.563 -6.314 1.00 54.22 C ATOM 134 CD ARG A 10 20.473 7.510 -7.495 1.00 54.33 C ATOM 135 NE ARG A 10 19.662 6.934 -8.564 1.00 72.53 N ATOM 136 CZ ARG A 10 19.064 7.656 -9.505 1.00 13.43 C ATOM 137 NH1 ARG A 10 19.185 8.977 -9.508 1.00 63.33 N ATOM 138 NH2 ARG A 10 18.342 7.059 -10.444 1.00 65.45 N ATOM 0 H ARG A 10 18.915 3.702 -6.091 1.00 63.33 H new ATOM 0 HA ARG A 10 20.321 5.229 -4.143 1.00 13.13 H new ATOM 0 HB2 ARG A 10 18.684 5.687 -6.590 1.00 70.42 H new ATOM 0 HB3 ARG A 10 18.713 7.014 -5.446 1.00 70.42 H new ATOM 0 HG2 ARG A 10 21.183 7.051 -5.521 1.00 54.22 H new ATOM 0 HG3 ARG A 10 21.185 5.684 -6.618 1.00 54.22 H new ATOM 0 HD2 ARG A 10 20.020 8.443 -7.159 1.00 54.33 H new ATOM 0 HD3 ARG A 10 21.461 7.757 -7.883 1.00 54.33 H new ATOM 0 HE ARG A 10 19.548 5.921 -8.590 1.00 72.53 H new ATOM 0 HH11 ARG A 10 19.738 9.440 -8.787 1.00 63.33 H new ATOM 0 HH12 ARG A 10 18.725 9.530 -10.231 1.00 63.33 H new ATOM 0 HH21 ARG A 10 18.245 6.044 -10.444 1.00 65.45 H new ATOM 0 HH22 ARG A 10 17.884 7.615 -11.166 1.00 65.45 H new ATOM 152 N ARG A 11 17.035 5.040 -3.895 1.00 75.41 N ATOM 153 CA ARG A 11 15.911 5.272 -2.995 1.00 42.24 C ATOM 154 C ARG A 11 16.124 4.558 -1.664 1.00 71.40 C ATOM 155 O ARG A 11 15.753 5.069 -0.608 1.00 54.34 O ATOM 156 CB ARG A 11 14.608 4.796 -3.639 1.00 54.42 C ATOM 157 CG ARG A 11 13.384 5.005 -2.762 1.00 73.04 C ATOM 158 CD ARG A 11 12.950 6.462 -2.749 1.00 2.55 C ATOM 159 NE ARG A 11 11.507 6.603 -2.578 1.00 35.44 N ATOM 160 CZ ARG A 11 10.619 6.241 -3.497 1.00 41.15 C ATOM 161 NH1 ARG A 11 11.026 5.720 -4.647 1.00 15.20 N ATOM 162 NH2 ARG A 11 9.322 6.400 -3.268 1.00 72.12 N ATOM 0 H ARG A 11 16.791 4.554 -4.758 1.00 75.41 H new ATOM 0 HA ARG A 11 15.844 6.343 -2.806 1.00 42.24 H new ATOM 0 HB2 ARG A 11 14.464 5.325 -4.581 1.00 54.42 H new ATOM 0 HB3 ARG A 11 14.697 3.736 -3.878 1.00 54.42 H new ATOM 0 HG2 ARG A 11 12.565 4.384 -3.124 1.00 73.04 H new ATOM 0 HG3 ARG A 11 13.604 4.681 -1.745 1.00 73.04 H new ATOM 0 HD2 ARG A 11 13.463 6.986 -1.942 1.00 2.55 H new ATOM 0 HD3 ARG A 11 13.253 6.938 -3.682 1.00 2.55 H new ATOM 0 HE ARG A 11 11.162 7.001 -1.705 1.00 35.44 H new ATOM 0 HH11 ARG A 11 12.022 5.597 -4.827 1.00 15.20 H new ATOM 0 HH12 ARG A 11 10.343 5.443 -5.351 1.00 15.20 H new ATOM 0 HH21 ARG A 11 9.005 6.801 -2.385 1.00 72.12 H new ATOM 0 HH22 ARG A 11 8.641 6.121 -3.975 1.00 72.12 H new ATOM 176 N GLU A 12 16.723 3.372 -1.723 1.00 41.45 N ATOM 177 CA GLU A 12 16.983 2.588 -0.522 1.00 64.33 C ATOM 178 C GLU A 12 18.104 3.213 0.304 1.00 71.02 C ATOM 179 O GLU A 12 17.965 3.404 1.512 1.00 4.33 O ATOM 180 CB GLU A 12 17.351 1.150 -0.895 1.00 42.02 C ATOM 181 CG GLU A 12 17.136 0.155 0.232 1.00 34.35 C ATOM 182 CD GLU A 12 17.821 -1.174 -0.023 1.00 51.30 C ATOM 183 OE1 GLU A 12 19.011 -1.163 -0.402 1.00 31.42 O ATOM 184 OE2 GLU A 12 17.168 -2.223 0.155 1.00 12.24 O ATOM 0 H GLU A 12 17.037 2.934 -2.589 1.00 41.45 H new ATOM 0 HA GLU A 12 16.074 2.579 0.079 1.00 64.33 H new ATOM 0 HB2 GLU A 12 16.758 0.844 -1.757 1.00 42.02 H new ATOM 0 HB3 GLU A 12 18.397 1.119 -1.201 1.00 42.02 H new ATOM 0 HG2 GLU A 12 17.511 0.580 1.163 1.00 34.35 H new ATOM 0 HG3 GLU A 12 16.067 -0.011 0.366 1.00 34.35 H new ATOM 191 N ILE A 13 19.213 3.528 -0.357 1.00 12.12 N ATOM 192 CA ILE A 13 20.356 4.132 0.316 1.00 65.24 C ATOM 193 C ILE A 13 20.008 5.513 0.859 1.00 3.32 C ATOM 194 O ILE A 13 20.544 5.943 1.881 1.00 71.35 O ATOM 195 CB ILE A 13 21.565 4.255 -0.631 1.00 24.54 C ATOM 196 CG1 ILE A 13 21.974 2.876 -1.153 1.00 22.42 C ATOM 197 CG2 ILE A 13 22.731 4.924 0.083 1.00 73.50 C ATOM 198 CD1 ILE A 13 22.746 2.926 -2.452 1.00 44.24 C ATOM 0 H ILE A 13 19.344 3.375 -1.357 1.00 12.12 H new ATOM 0 HA ILE A 13 20.618 3.474 1.145 1.00 65.24 H new ATOM 0 HB ILE A 13 21.280 4.875 -1.481 1.00 24.54 H new ATOM 0 HG12 ILE A 13 22.581 2.376 -0.398 1.00 22.42 H new ATOM 0 HG13 ILE A 13 21.079 2.270 -1.295 1.00 22.42 H new ATOM 0 HG21 ILE A 13 23.578 5.004 -0.599 1.00 73.50 H new ATOM 0 HG22 ILE A 13 22.434 5.920 0.411 1.00 73.50 H new ATOM 0 HG23 ILE A 13 23.018 4.328 0.949 1.00 73.50 H new ATOM 0 HD11 ILE A 13 23.003 1.913 -2.762 1.00 44.24 H new ATOM 0 HD12 ILE A 13 22.134 3.397 -3.221 1.00 44.24 H new ATOM 0 HD13 ILE A 13 23.659 3.504 -2.311 1.00 44.24 H new ATOM 210 N ALA A 14 19.106 6.204 0.170 1.00 11.12 N ATOM 211 CA ALA A 14 18.683 7.536 0.586 1.00 72.52 C ATOM 212 C ALA A 14 17.848 7.473 1.860 1.00 14.32 C ATOM 213 O ALA A 14 18.118 8.186 2.827 1.00 21.45 O ATOM 214 CB ALA A 14 17.899 8.212 -0.529 1.00 13.11 C ATOM 0 H ALA A 14 18.654 5.864 -0.679 1.00 11.12 H new ATOM 0 HA ALA A 14 19.575 8.125 0.797 1.00 72.52 H new ATOM 0 HB1 ALA A 14 17.589 9.206 -0.205 1.00 13.11 H new ATOM 0 HB2 ALA A 14 18.528 8.299 -1.415 1.00 13.11 H new ATOM 0 HB3 ALA A 14 17.017 7.617 -0.767 1.00 13.11 H new ATOM 220 N CYS A 15 16.831 6.618 1.854 1.00 31.35 N ATOM 221 CA CYS A 15 15.955 6.463 3.009 1.00 34.13 C ATOM 222 C CYS A 15 16.753 6.068 4.249 1.00 53.43 C ATOM 223 O CYS A 15 16.537 6.603 5.335 1.00 13.14 O ATOM 224 CB CYS A 15 14.881 5.410 2.724 1.00 44.40 C ATOM 225 SG CYS A 15 13.307 6.099 2.121 1.00 54.15 S ATOM 0 H CYS A 15 16.593 6.022 1.062 1.00 31.35 H new ATOM 0 HA CYS A 15 15.473 7.422 3.199 1.00 34.13 H new ATOM 0 HB2 CYS A 15 15.264 4.706 1.985 1.00 44.40 H new ATOM 0 HB3 CYS A 15 14.692 4.843 3.636 1.00 44.40 H new ATOM 230 N GLY A 16 17.677 5.128 4.076 1.00 0.13 N ATOM 231 CA GLY A 16 18.494 4.678 5.188 1.00 35.23 C ATOM 232 C GLY A 16 19.176 5.824 5.908 1.00 43.03 C ATOM 233 O GLY A 16 19.195 5.870 7.137 1.00 34.33 O ATOM 0 H GLY A 16 17.874 4.670 3.186 1.00 0.13 H new ATOM 0 HA2 GLY A 16 17.871 4.129 5.894 1.00 35.23 H new ATOM 0 HA3 GLY A 16 19.249 3.982 4.822 1.00 35.23 H new ATOM 237 N GLN A 17 19.740 6.751 5.140 1.00 63.43 N ATOM 238 CA GLN A 17 20.430 7.901 5.712 1.00 33.24 C ATOM 239 C GLN A 17 19.505 8.684 6.639 1.00 62.31 C ATOM 240 O GLN A 17 19.865 8.995 7.774 1.00 5.34 O ATOM 241 CB GLN A 17 20.951 8.814 4.602 1.00 43.41 C ATOM 242 CG GLN A 17 22.170 8.261 3.881 1.00 11.00 C ATOM 243 CD GLN A 17 23.062 9.351 3.321 1.00 1.55 C ATOM 244 OE1 GLN A 17 23.750 10.050 4.067 1.00 51.04 O ATOM 245 NE2 GLN A 17 23.056 9.503 2.002 1.00 14.33 N ATOM 0 H GLN A 17 19.733 6.728 4.120 1.00 63.43 H new ATOM 0 HA GLN A 17 21.274 7.533 6.296 1.00 33.24 H new ATOM 0 HB2 GLN A 17 20.155 8.981 3.877 1.00 43.41 H new ATOM 0 HB3 GLN A 17 21.201 9.785 5.029 1.00 43.41 H new ATOM 0 HG2 GLN A 17 22.746 7.644 4.571 1.00 11.00 H new ATOM 0 HG3 GLN A 17 21.843 7.611 3.069 1.00 11.00 H new ATOM 0 HE21 GLN A 17 22.471 8.902 1.422 1.00 14.33 H new ATOM 0 HE22 GLN A 17 23.637 10.221 1.569 1.00 14.33 H new ATOM 254 N CYS A 18 18.312 8.999 6.147 1.00 13.31 N ATOM 255 CA CYS A 18 17.335 9.747 6.930 1.00 71.42 C ATOM 256 C CYS A 18 16.810 8.906 8.091 1.00 43.44 C ATOM 257 O CYS A 18 16.470 9.435 9.149 1.00 53.31 O ATOM 258 CB CYS A 18 16.171 10.192 6.041 1.00 25.24 C ATOM 259 SG CYS A 18 16.357 11.871 5.359 1.00 20.42 S ATOM 0 H CYS A 18 17.998 8.748 5.210 1.00 13.31 H new ATOM 0 HA CYS A 18 17.830 10.628 7.337 1.00 71.42 H new ATOM 0 HB2 CYS A 18 16.066 9.486 5.217 1.00 25.24 H new ATOM 0 HB3 CYS A 18 15.248 10.146 6.619 1.00 25.24 H new ATOM 264 N ARG A 19 16.749 7.595 7.884 1.00 14.01 N ATOM 265 CA ARG A 19 16.265 6.682 8.912 1.00 20.43 C ATOM 266 C ARG A 19 17.087 6.818 10.191 1.00 55.21 C ATOM 267 O ARG A 19 16.554 6.718 11.296 1.00 10.34 O ATOM 268 CB ARG A 19 16.321 5.238 8.409 1.00 31.13 C ATOM 269 CG ARG A 19 15.803 4.222 9.415 1.00 40.35 C ATOM 270 CD ARG A 19 16.425 2.852 9.193 1.00 53.31 C ATOM 271 NE ARG A 19 16.412 2.042 10.408 1.00 11.31 N ATOM 272 CZ ARG A 19 15.346 1.375 10.835 1.00 32.22 C ATOM 273 NH1 ARG A 19 14.212 1.420 10.149 1.00 43.11 N ATOM 274 NH2 ARG A 19 15.412 0.659 11.951 1.00 45.42 N ATOM 0 H ARG A 19 17.029 7.141 7.014 1.00 14.01 H new ATOM 0 HA ARG A 19 15.230 6.942 9.136 1.00 20.43 H new ATOM 0 HB2 ARG A 19 15.737 5.159 7.492 1.00 31.13 H new ATOM 0 HB3 ARG A 19 17.351 4.991 8.153 1.00 31.13 H new ATOM 0 HG2 ARG A 19 16.024 4.564 10.426 1.00 40.35 H new ATOM 0 HG3 ARG A 19 14.719 4.148 9.334 1.00 40.35 H new ATOM 0 HD2 ARG A 19 15.882 2.331 8.404 1.00 53.31 H new ATOM 0 HD3 ARG A 19 17.452 2.972 8.848 1.00 53.31 H new ATOM 0 HE ARG A 19 17.269 1.985 10.959 1.00 11.31 H new ATOM 0 HH11 ARG A 19 14.157 1.968 9.291 1.00 43.11 H new ATOM 0 HH12 ARG A 19 13.395 0.906 10.480 1.00 43.11 H new ATOM 0 HH21 ARG A 19 16.282 0.621 12.482 1.00 45.42 H new ATOM 0 HH22 ARG A 19 14.592 0.147 12.278 1.00 45.42 H new ATOM 288 N ASP A 20 18.385 7.046 10.032 1.00 45.43 N ATOM 289 CA ASP A 20 19.281 7.197 11.173 1.00 52.32 C ATOM 290 C ASP A 20 19.188 8.605 11.754 1.00 34.54 C ATOM 291 O ASP A 20 18.911 8.781 12.941 1.00 24.32 O ATOM 292 CB ASP A 20 20.723 6.897 10.760 1.00 14.02 C ATOM 293 CG ASP A 20 21.576 6.440 11.927 1.00 13.33 C ATOM 294 OD1 ASP A 20 21.272 5.375 12.504 1.00 73.34 O ATOM 295 OD2 ASP A 20 22.548 7.148 12.264 1.00 72.12 O ATOM 0 H ASP A 20 18.841 7.131 9.124 1.00 45.43 H new ATOM 0 HA ASP A 20 18.976 6.485 11.940 1.00 52.32 H new ATOM 0 HB2 ASP A 20 20.724 6.126 9.989 1.00 14.02 H new ATOM 0 HB3 ASP A 20 21.165 7.790 10.319 1.00 14.02 H new ATOM 300 N LYS A 21 19.421 9.604 10.911 1.00 51.31 N ATOM 301 CA LYS A 21 19.363 10.997 11.340 1.00 64.24 C ATOM 302 C LYS A 21 18.010 11.318 11.966 1.00 22.21 C ATOM 303 O LYS A 21 17.930 11.694 13.136 1.00 51.15 O ATOM 304 CB LYS A 21 19.622 11.928 10.153 1.00 12.21 C ATOM 305 CG LYS A 21 21.079 11.983 9.729 1.00 63.21 C ATOM 306 CD LYS A 21 21.885 12.913 10.620 1.00 21.23 C ATOM 307 CE LYS A 21 23.376 12.627 10.521 1.00 53.44 C ATOM 308 NZ LYS A 21 24.175 13.550 11.374 1.00 63.33 N ATOM 0 H LYS A 21 19.652 9.476 9.926 1.00 51.31 H new ATOM 0 HA LYS A 21 20.137 11.152 12.092 1.00 64.24 H new ATOM 0 HB2 LYS A 21 19.018 11.600 9.307 1.00 12.21 H new ATOM 0 HB3 LYS A 21 19.289 12.933 10.411 1.00 12.21 H new ATOM 0 HG2 LYS A 21 21.507 10.981 9.765 1.00 63.21 H new ATOM 0 HG3 LYS A 21 21.145 12.321 8.695 1.00 63.21 H new ATOM 0 HD2 LYS A 21 21.692 13.948 10.336 1.00 21.23 H new ATOM 0 HD3 LYS A 21 21.560 12.800 11.654 1.00 21.23 H new ATOM 0 HE2 LYS A 21 23.569 11.597 10.821 1.00 53.44 H new ATOM 0 HE3 LYS A 21 23.696 12.723 9.483 1.00 53.44 H new ATOM 0 HZ1 LYS A 21 25.186 13.323 11.279 1.00 63.33 H new ATOM 0 HZ2 LYS A 21 24.011 14.532 11.072 1.00 63.33 H new ATOM 0 HZ3 LYS A 21 23.888 13.441 12.368 1.00 63.33 H new ATOM 322 N VAL A 22 16.948 11.165 11.181 1.00 45.30 N ATOM 323 CA VAL A 22 15.598 11.437 11.660 1.00 63.52 C ATOM 324 C VAL A 22 15.317 10.692 12.960 1.00 14.33 C ATOM 325 O VAL A 22 14.530 11.147 13.791 1.00 32.21 O ATOM 326 CB VAL A 22 14.541 11.037 10.613 1.00 11.44 C ATOM 327 CG1 VAL A 22 13.140 11.301 11.143 1.00 55.34 C ATOM 328 CG2 VAL A 22 14.776 11.783 9.308 1.00 31.42 C ATOM 0 H VAL A 22 16.997 10.854 10.211 1.00 45.30 H new ATOM 0 HA VAL A 22 15.534 12.510 11.838 1.00 63.52 H new ATOM 0 HB VAL A 22 14.634 9.969 10.416 1.00 11.44 H new ATOM 0 HG11 VAL A 22 12.406 11.013 10.391 1.00 55.34 H new ATOM 0 HG12 VAL A 22 12.978 10.718 12.050 1.00 55.34 H new ATOM 0 HG13 VAL A 22 13.030 12.362 11.369 1.00 55.34 H new ATOM 0 HG21 VAL A 22 14.021 11.489 8.579 1.00 31.42 H new ATOM 0 HG22 VAL A 22 14.710 12.856 9.486 1.00 31.42 H new ATOM 0 HG23 VAL A 22 15.766 11.539 8.923 1.00 31.42 H new ATOM 338 N LYS A 23 15.965 9.545 13.131 1.00 11.23 N ATOM 339 CA LYS A 23 15.787 8.737 14.332 1.00 72.24 C ATOM 340 C LYS A 23 14.313 8.414 14.556 1.00 22.42 C ATOM 341 O LYS A 23 13.732 8.790 15.575 1.00 70.13 O ATOM 342 CB LYS A 23 16.351 9.468 15.552 1.00 23.40 C ATOM 343 CG LYS A 23 17.860 9.350 15.687 1.00 14.14 C ATOM 344 CD LYS A 23 18.301 9.481 17.135 1.00 4.23 C ATOM 345 CE LYS A 23 17.901 8.263 17.953 1.00 73.22 C ATOM 346 NZ LYS A 23 18.789 8.070 19.132 1.00 31.34 N ATOM 0 H LYS A 23 16.619 9.154 12.453 1.00 11.23 H new ATOM 0 HA LYS A 23 16.329 7.802 14.194 1.00 72.24 H new ATOM 0 HB2 LYS A 23 16.081 10.522 15.490 1.00 23.40 H new ATOM 0 HB3 LYS A 23 15.882 9.071 16.452 1.00 23.40 H new ATOM 0 HG2 LYS A 23 18.188 8.389 15.291 1.00 14.14 H new ATOM 0 HG3 LYS A 23 18.342 10.122 15.087 1.00 14.14 H new ATOM 0 HD2 LYS A 23 19.383 9.609 17.177 1.00 4.23 H new ATOM 0 HD3 LYS A 23 17.857 10.376 17.572 1.00 4.23 H new ATOM 0 HE2 LYS A 23 16.870 8.374 18.289 1.00 73.22 H new ATOM 0 HE3 LYS A 23 17.937 7.375 17.322 1.00 73.22 H new ATOM 0 HZ1 LYS A 23 18.483 7.230 19.663 1.00 31.34 H new ATOM 0 HZ2 LYS A 23 19.769 7.938 18.810 1.00 31.34 H new ATOM 0 HZ3 LYS A 23 18.736 8.907 19.747 1.00 31.34 H new ATOM 360 N THR A 24 13.713 7.712 13.599 1.00 1.32 N ATOM 361 CA THR A 24 12.308 7.338 13.693 1.00 53.12 C ATOM 362 C THR A 24 12.078 5.926 13.166 1.00 4.04 C ATOM 363 O THR A 24 12.284 5.653 11.983 1.00 14.44 O ATOM 364 CB THR A 24 11.412 8.317 12.910 1.00 3.22 C ATOM 365 OG1 THR A 24 11.549 9.639 13.443 1.00 2.23 O ATOM 366 CG2 THR A 24 9.955 7.887 12.975 1.00 54.20 C ATOM 0 H THR A 24 14.179 7.391 12.750 1.00 1.32 H new ATOM 0 HA THR A 24 12.041 7.377 14.749 1.00 53.12 H new ATOM 0 HB THR A 24 11.729 8.311 11.867 1.00 3.22 H new ATOM 0 HG1 THR A 24 11.108 10.279 12.847 1.00 2.23 H new ATOM 0 HG21 THR A 24 9.342 8.593 12.415 1.00 54.20 H new ATOM 0 HG22 THR A 24 9.850 6.892 12.542 1.00 54.20 H new ATOM 0 HG23 THR A 24 9.628 7.867 14.014 1.00 54.20 H new ATOM 374 N ASP A 25 11.652 5.032 14.051 1.00 34.13 N ATOM 375 CA ASP A 25 11.392 3.647 13.675 1.00 44.12 C ATOM 376 C ASP A 25 10.265 3.564 12.650 1.00 2.33 C ATOM 377 O ASP A 25 9.173 4.087 12.870 1.00 24.00 O ATOM 378 CB ASP A 25 11.037 2.818 14.910 1.00 5.22 C ATOM 379 CG ASP A 25 9.753 3.282 15.569 1.00 4.13 C ATOM 380 OD1 ASP A 25 9.811 4.232 16.378 1.00 12.12 O ATOM 381 OD2 ASP A 25 8.691 2.696 15.276 1.00 71.25 O ATOM 0 H ASP A 25 11.479 5.241 15.034 1.00 34.13 H new ATOM 0 HA ASP A 25 12.299 3.243 13.225 1.00 44.12 H new ATOM 0 HB2 ASP A 25 10.938 1.771 14.625 1.00 5.22 H new ATOM 0 HB3 ASP A 25 11.853 2.876 15.630 1.00 5.22 H new ATOM 386 N GLY A 26 10.539 2.904 11.529 1.00 55.21 N ATOM 387 CA GLY A 26 9.538 2.766 10.487 1.00 41.23 C ATOM 388 C GLY A 26 9.665 3.832 9.417 1.00 53.43 C ATOM 389 O GLY A 26 8.972 3.787 8.400 1.00 72.31 O ATOM 0 H GLY A 26 11.435 2.463 11.324 1.00 55.21 H new ATOM 0 HA2 GLY A 26 9.629 1.782 10.028 1.00 41.23 H new ATOM 0 HA3 GLY A 26 8.545 2.819 10.932 1.00 41.23 H new ATOM 393 N TYR A 27 10.550 4.796 9.646 1.00 62.44 N ATOM 394 CA TYR A 27 10.762 5.881 8.695 1.00 62.41 C ATOM 395 C TYR A 27 11.298 5.347 7.370 1.00 60.01 C ATOM 396 O TYR A 27 10.794 5.690 6.300 1.00 63.51 O ATOM 397 CB TYR A 27 11.734 6.911 9.273 1.00 20.30 C ATOM 398 CG TYR A 27 11.796 8.197 8.480 1.00 32.41 C ATOM 399 CD1 TYR A 27 12.684 8.341 7.421 1.00 21.42 C ATOM 400 CD2 TYR A 27 10.967 9.268 8.790 1.00 61.30 C ATOM 401 CE1 TYR A 27 12.745 9.514 6.694 1.00 33.22 C ATOM 402 CE2 TYR A 27 11.020 10.444 8.068 1.00 73.04 C ATOM 403 CZ TYR A 27 11.910 10.562 7.021 1.00 42.31 C ATOM 404 OH TYR A 27 11.967 11.733 6.300 1.00 73.12 O ATOM 0 H TYR A 27 11.132 4.848 10.482 1.00 62.44 H new ATOM 0 HA TYR A 27 9.801 6.361 8.510 1.00 62.41 H new ATOM 0 HB2 TYR A 27 11.441 7.140 10.298 1.00 20.30 H new ATOM 0 HB3 TYR A 27 12.731 6.473 9.317 1.00 20.30 H new ATOM 0 HD1 TYR A 27 13.338 7.522 7.162 1.00 21.42 H new ATOM 0 HD2 TYR A 27 10.269 9.179 9.610 1.00 61.30 H new ATOM 0 HE1 TYR A 27 13.442 9.610 5.875 1.00 33.22 H new ATOM 0 HE2 TYR A 27 10.368 11.267 8.322 1.00 73.04 H new ATOM 0 HH TYR A 27 11.313 12.370 6.658 1.00 73.12 H new ATOM 414 N PHE A 28 12.323 4.505 7.450 1.00 41.02 N ATOM 415 CA PHE A 28 12.929 3.923 6.258 1.00 60.01 C ATOM 416 C PHE A 28 11.873 3.256 5.381 1.00 20.14 C ATOM 417 O PHE A 28 11.758 3.555 4.193 1.00 51.14 O ATOM 418 CB PHE A 28 14.000 2.903 6.651 1.00 43.55 C ATOM 419 CG PHE A 28 14.526 2.109 5.489 1.00 4.42 C ATOM 420 CD1 PHE A 28 13.906 0.934 5.099 1.00 74.13 C ATOM 421 CD2 PHE A 28 15.642 2.538 4.789 1.00 42.25 C ATOM 422 CE1 PHE A 28 14.387 0.201 4.030 1.00 30.12 C ATOM 423 CE2 PHE A 28 16.128 1.810 3.719 1.00 32.31 C ATOM 424 CZ PHE A 28 15.500 0.639 3.340 1.00 2.13 C ATOM 0 H PHE A 28 12.751 4.210 8.328 1.00 41.02 H new ATOM 0 HA PHE A 28 13.394 4.727 5.688 1.00 60.01 H new ATOM 0 HB2 PHE A 28 14.829 3.424 7.130 1.00 43.55 H new ATOM 0 HB3 PHE A 28 13.585 2.218 7.390 1.00 43.55 H new ATOM 0 HD1 PHE A 28 13.036 0.586 5.636 1.00 74.13 H new ATOM 0 HD2 PHE A 28 16.138 3.451 5.083 1.00 42.25 H new ATOM 0 HE1 PHE A 28 13.893 -0.713 3.735 1.00 30.12 H new ATOM 0 HE2 PHE A 28 16.997 2.156 3.180 1.00 32.31 H new ATOM 0 HZ PHE A 28 15.879 0.067 2.506 1.00 2.13 H new ATOM 434 N TYR A 29 11.105 2.350 5.977 1.00 51.42 N ATOM 435 CA TYR A 29 10.060 1.638 5.251 1.00 42.02 C ATOM 436 C TYR A 29 8.917 2.578 4.880 1.00 70.42 C ATOM 437 O TYR A 29 8.204 2.349 3.903 1.00 44.41 O ATOM 438 CB TYR A 29 9.528 0.476 6.091 1.00 72.11 C ATOM 439 CG TYR A 29 8.351 -0.236 5.463 1.00 64.34 C ATOM 440 CD1 TYR A 29 7.051 0.200 5.684 1.00 71.14 C ATOM 441 CD2 TYR A 29 8.541 -1.345 4.647 1.00 34.30 C ATOM 442 CE1 TYR A 29 5.973 -0.448 5.112 1.00 22.42 C ATOM 443 CE2 TYR A 29 7.469 -1.999 4.070 1.00 11.02 C ATOM 444 CZ TYR A 29 6.187 -1.547 4.306 1.00 22.12 C ATOM 445 OH TYR A 29 5.116 -2.195 3.734 1.00 44.30 O ATOM 0 H TYR A 29 11.187 2.092 6.960 1.00 51.42 H new ATOM 0 HA TYR A 29 10.495 1.244 4.332 1.00 42.02 H new ATOM 0 HB2 TYR A 29 10.332 -0.242 6.253 1.00 72.11 H new ATOM 0 HB3 TYR A 29 9.234 0.852 7.071 1.00 72.11 H new ATOM 0 HD1 TYR A 29 6.880 1.060 6.314 1.00 71.14 H new ATOM 0 HD2 TYR A 29 9.543 -1.702 4.461 1.00 34.30 H new ATOM 0 HE1 TYR A 29 4.968 -0.096 5.295 1.00 22.42 H new ATOM 0 HE2 TYR A 29 7.634 -2.859 3.438 1.00 11.02 H new ATOM 0 HH TYR A 29 5.439 -2.947 3.195 1.00 44.30 H new ATOM 455 N GLU A 30 8.750 3.635 5.667 1.00 14.44 N ATOM 456 CA GLU A 30 7.693 4.610 5.422 1.00 2.12 C ATOM 457 C GLU A 30 7.953 5.381 4.131 1.00 3.23 C ATOM 458 O GLU A 30 7.101 5.434 3.244 1.00 41.30 O ATOM 459 CB GLU A 30 7.584 5.584 6.598 1.00 61.34 C ATOM 460 CG GLU A 30 6.659 6.759 6.330 1.00 5.43 C ATOM 461 CD GLU A 30 5.266 6.324 5.922 1.00 55.23 C ATOM 462 OE1 GLU A 30 4.684 5.467 6.619 1.00 23.51 O ATOM 463 OE2 GLU A 30 4.756 6.841 4.905 1.00 21.44 O ATOM 0 H GLU A 30 9.332 3.839 6.479 1.00 14.44 H new ATOM 0 HA GLU A 30 6.752 4.070 5.319 1.00 2.12 H new ATOM 0 HB2 GLU A 30 7.227 5.044 7.475 1.00 61.34 H new ATOM 0 HB3 GLU A 30 8.577 5.962 6.839 1.00 61.34 H new ATOM 0 HG2 GLU A 30 6.595 7.377 7.225 1.00 5.43 H new ATOM 0 HG3 GLU A 30 7.086 7.381 5.543 1.00 5.43 H new ATOM 470 N CYS A 31 9.136 5.978 4.034 1.00 44.30 N ATOM 471 CA CYS A 31 9.510 6.748 2.854 1.00 63.24 C ATOM 472 C CYS A 31 9.746 5.829 1.658 1.00 51.52 C ATOM 473 O CYS A 31 9.567 6.231 0.508 1.00 50.24 O ATOM 474 CB CYS A 31 10.769 7.572 3.134 1.00 72.54 C ATOM 475 SG CYS A 31 12.197 6.584 3.685 1.00 73.32 S ATOM 0 H CYS A 31 9.853 5.943 4.759 1.00 44.30 H new ATOM 0 HA CYS A 31 8.688 7.423 2.616 1.00 63.24 H new ATOM 0 HB2 CYS A 31 11.044 8.115 2.230 1.00 72.54 H new ATOM 0 HB3 CYS A 31 10.541 8.317 3.896 1.00 72.54 H new ATOM 480 N CYS A 32 10.148 4.594 1.938 1.00 40.33 N ATOM 481 CA CYS A 32 10.409 3.618 0.887 1.00 73.11 C ATOM 482 C CYS A 32 9.158 3.376 0.046 1.00 1.44 C ATOM 483 O CYS A 32 9.243 2.956 -1.108 1.00 22.10 O ATOM 484 CB CYS A 32 10.890 2.299 1.495 1.00 0.23 C ATOM 485 SG CYS A 32 12.695 2.064 1.426 1.00 21.51 S ATOM 0 H CYS A 32 10.300 4.245 2.884 1.00 40.33 H new ATOM 0 HA CYS A 32 11.189 4.019 0.240 1.00 73.11 H new ATOM 0 HB2 CYS A 32 10.568 2.252 2.535 1.00 0.23 H new ATOM 0 HB3 CYS A 32 10.406 1.473 0.973 1.00 0.23 H new ATOM 490 N THR A 33 7.996 3.646 0.633 1.00 20.35 N ATOM 491 CA THR A 33 6.728 3.457 -0.060 1.00 11.44 C ATOM 492 C THR A 33 5.989 4.781 -0.223 1.00 33.43 C ATOM 493 O THR A 33 5.150 4.929 -1.112 1.00 22.44 O ATOM 494 CB THR A 33 5.820 2.464 0.690 1.00 0.21 C ATOM 495 OG1 THR A 33 5.347 3.055 1.906 1.00 73.33 O ATOM 496 CG2 THR A 33 6.568 1.177 1.003 1.00 3.33 C ATOM 0 H THR A 33 7.907 3.996 1.587 1.00 20.35 H new ATOM 0 HA THR A 33 6.963 3.051 -1.044 1.00 11.44 H new ATOM 0 HB THR A 33 4.972 2.225 0.049 1.00 0.21 H new ATOM 0 HG1 THR A 33 6.010 3.696 2.237 1.00 73.33 H new ATOM 0 HG21 THR A 33 5.907 0.491 1.533 1.00 3.33 H new ATOM 0 HG22 THR A 33 6.901 0.715 0.074 1.00 3.33 H new ATOM 0 HG23 THR A 33 7.433 1.401 1.627 1.00 3.33 H new ATOM 504 N SER A 34 6.305 5.740 0.641 1.00 44.44 N ATOM 505 CA SER A 34 5.668 7.051 0.594 1.00 44.32 C ATOM 506 C SER A 34 6.606 8.089 -0.016 1.00 55.22 C ATOM 507 O SER A 34 7.615 8.459 0.584 1.00 62.34 O ATOM 508 CB SER A 34 5.250 7.489 1.999 1.00 73.23 C ATOM 509 OG SER A 34 6.375 7.876 2.769 1.00 55.34 O ATOM 0 H SER A 34 6.998 5.634 1.382 1.00 44.44 H new ATOM 0 HA SER A 34 4.781 6.974 -0.034 1.00 44.32 H new ATOM 0 HB2 SER A 34 4.549 8.321 1.930 1.00 73.23 H new ATOM 0 HB3 SER A 34 4.728 6.672 2.498 1.00 73.23 H new ATOM 0 HG SER A 34 6.645 7.134 3.349 1.00 55.34 H new ATOM 515 N ASP A 35 6.263 8.555 -1.212 1.00 45.23 N ATOM 516 CA ASP A 35 7.073 9.551 -1.905 1.00 14.53 C ATOM 517 C ASP A 35 7.053 10.882 -1.158 1.00 70.32 C ATOM 518 O ASP A 35 8.061 11.585 -1.096 1.00 43.15 O ATOM 519 CB ASP A 35 6.565 9.747 -3.334 1.00 45.33 C ATOM 520 CG ASP A 35 5.186 10.374 -3.379 1.00 34.45 C ATOM 521 OD1 ASP A 35 4.196 9.646 -3.152 1.00 11.21 O ATOM 522 OD2 ASP A 35 5.095 11.591 -3.639 1.00 4.42 O ATOM 0 H ASP A 35 5.430 8.259 -1.722 1.00 45.23 H new ATOM 0 HA ASP A 35 8.100 9.189 -1.939 1.00 14.53 H new ATOM 0 HB2 ASP A 35 7.265 10.378 -3.882 1.00 45.33 H new ATOM 0 HB3 ASP A 35 6.539 8.783 -3.842 1.00 45.33 H new ATOM 527 N SER A 36 5.898 11.221 -0.593 1.00 65.44 N ATOM 528 CA SER A 36 5.746 12.469 0.145 1.00 60.21 C ATOM 529 C SER A 36 6.777 12.567 1.265 1.00 63.01 C ATOM 530 O SER A 36 7.509 13.552 1.367 1.00 25.01 O ATOM 531 CB SER A 36 4.334 12.573 0.725 1.00 4.53 C ATOM 532 OG SER A 36 3.887 11.319 1.209 1.00 65.31 O ATOM 0 H SER A 36 5.055 10.649 -0.632 1.00 65.44 H new ATOM 0 HA SER A 36 5.909 13.295 -0.548 1.00 60.21 H new ATOM 0 HB2 SER A 36 4.323 13.303 1.534 1.00 4.53 H new ATOM 0 HB3 SER A 36 3.649 12.936 -0.041 1.00 4.53 H new ATOM 0 HG SER A 36 2.983 11.413 1.576 1.00 65.31 H new ATOM 538 N THR A 37 6.829 11.538 2.105 1.00 64.32 N ATOM 539 CA THR A 37 7.769 11.507 3.218 1.00 30.34 C ATOM 540 C THR A 37 9.198 11.737 2.739 1.00 14.31 C ATOM 541 O THR A 37 10.041 12.235 3.486 1.00 72.14 O ATOM 542 CB THR A 37 7.703 10.165 3.972 1.00 13.13 C ATOM 543 OG1 THR A 37 6.358 9.904 4.390 1.00 62.43 O ATOM 544 CG2 THR A 37 8.622 10.179 5.184 1.00 13.54 C ATOM 0 H THR A 37 6.231 10.715 2.035 1.00 64.32 H new ATOM 0 HA THR A 37 7.482 12.311 3.895 1.00 30.34 H new ATOM 0 HB THR A 37 8.033 9.377 3.295 1.00 13.13 H new ATOM 0 HG1 THR A 37 5.936 9.280 3.763 1.00 62.43 H new ATOM 0 HG21 THR A 37 8.558 9.221 5.700 1.00 13.54 H new ATOM 0 HG22 THR A 37 9.649 10.349 4.860 1.00 13.54 H new ATOM 0 HG23 THR A 37 8.318 10.977 5.862 1.00 13.54 H new ATOM 552 N PHE A 38 9.463 11.373 1.489 1.00 3.20 N ATOM 553 CA PHE A 38 10.791 11.540 0.910 1.00 42.41 C ATOM 554 C PHE A 38 11.097 13.016 0.668 1.00 70.55 C ATOM 555 O PHE A 38 12.248 13.445 0.752 1.00 14.43 O ATOM 556 CB PHE A 38 10.900 10.763 -0.403 1.00 74.14 C ATOM 557 CG PHE A 38 12.312 10.415 -0.779 1.00 54.24 C ATOM 558 CD1 PHE A 38 12.951 9.333 -0.197 1.00 3.14 C ATOM 559 CD2 PHE A 38 12.999 11.171 -1.715 1.00 64.22 C ATOM 560 CE1 PHE A 38 14.250 9.010 -0.541 1.00 5.14 C ATOM 561 CE2 PHE A 38 14.298 10.852 -2.063 1.00 45.44 C ATOM 562 CZ PHE A 38 14.925 9.772 -1.475 1.00 22.55 C ATOM 0 H PHE A 38 8.776 10.961 0.858 1.00 3.20 H new ATOM 0 HA PHE A 38 11.521 11.147 1.618 1.00 42.41 H new ATOM 0 HB2 PHE A 38 10.317 9.845 -0.322 1.00 74.14 H new ATOM 0 HB3 PHE A 38 10.455 11.354 -1.203 1.00 74.14 H new ATOM 0 HD1 PHE A 38 12.428 8.735 0.534 1.00 3.14 H new ATOM 0 HD2 PHE A 38 12.515 12.018 -2.177 1.00 64.22 H new ATOM 0 HE1 PHE A 38 14.737 8.163 -0.080 1.00 5.14 H new ATOM 0 HE2 PHE A 38 14.823 11.448 -2.795 1.00 45.44 H new ATOM 0 HZ PHE A 38 15.941 9.523 -1.744 1.00 22.55 H new ATOM 572 N LYS A 39 10.058 13.787 0.365 1.00 63.23 N ATOM 573 CA LYS A 39 10.213 15.214 0.110 1.00 0.10 C ATOM 574 C LYS A 39 10.896 15.906 1.286 1.00 61.44 C ATOM 575 O LYS A 39 11.907 16.587 1.116 1.00 25.13 O ATOM 576 CB LYS A 39 8.849 15.857 -0.151 1.00 42.33 C ATOM 577 CG LYS A 39 8.182 15.372 -1.427 1.00 4.22 C ATOM 578 CD LYS A 39 7.314 16.454 -2.048 1.00 64.53 C ATOM 579 CE LYS A 39 6.031 16.661 -1.258 1.00 62.33 C ATOM 580 NZ LYS A 39 5.123 17.637 -1.921 1.00 41.15 N ATOM 0 H LYS A 39 9.099 13.447 0.290 1.00 63.23 H new ATOM 0 HA LYS A 39 10.840 15.334 -0.774 1.00 0.10 H new ATOM 0 HB2 LYS A 39 8.192 15.651 0.694 1.00 42.33 H new ATOM 0 HB3 LYS A 39 8.971 16.939 -0.203 1.00 42.33 H new ATOM 0 HG2 LYS A 39 8.944 15.061 -2.141 1.00 4.22 H new ATOM 0 HG3 LYS A 39 7.572 14.495 -1.209 1.00 4.22 H new ATOM 0 HD2 LYS A 39 7.872 17.390 -2.090 1.00 64.53 H new ATOM 0 HD3 LYS A 39 7.070 16.182 -3.075 1.00 64.53 H new ATOM 0 HE2 LYS A 39 5.517 15.707 -1.144 1.00 62.33 H new ATOM 0 HE3 LYS A 39 6.274 17.014 -0.256 1.00 62.33 H new ATOM 0 HZ1 LYS A 39 4.260 17.750 -1.352 1.00 41.15 H new ATOM 0 HZ2 LYS A 39 5.604 18.555 -2.008 1.00 41.15 H new ATOM 0 HZ3 LYS A 39 4.870 17.288 -2.867 1.00 41.15 H new ATOM 594 N LYS A 40 10.338 15.725 2.478 1.00 60.01 N ATOM 595 CA LYS A 40 10.894 16.329 3.683 1.00 62.31 C ATOM 596 C LYS A 40 12.329 15.864 3.912 1.00 40.43 C ATOM 597 O LYS A 40 13.190 16.649 4.310 1.00 44.25 O ATOM 598 CB LYS A 40 10.033 15.977 4.898 1.00 2.23 C ATOM 599 CG LYS A 40 8.830 16.888 5.075 1.00 24.43 C ATOM 600 CD LYS A 40 7.725 16.550 4.089 1.00 64.15 C ATOM 601 CE LYS A 40 6.500 17.426 4.302 1.00 23.44 C ATOM 602 NZ LYS A 40 6.648 18.755 3.648 1.00 12.10 N ATOM 0 H LYS A 40 9.501 15.164 2.636 1.00 60.01 H new ATOM 0 HA LYS A 40 10.898 17.411 3.549 1.00 62.31 H new ATOM 0 HB2 LYS A 40 9.688 14.948 4.802 1.00 2.23 H new ATOM 0 HB3 LYS A 40 10.649 16.024 5.796 1.00 2.23 H new ATOM 0 HG2 LYS A 40 8.451 16.798 6.093 1.00 24.43 H new ATOM 0 HG3 LYS A 40 9.135 17.926 4.939 1.00 24.43 H new ATOM 0 HD2 LYS A 40 8.093 16.678 3.071 1.00 64.15 H new ATOM 0 HD3 LYS A 40 7.447 15.502 4.198 1.00 64.15 H new ATOM 0 HE2 LYS A 40 5.619 16.922 3.904 1.00 23.44 H new ATOM 0 HE3 LYS A 40 6.333 17.564 5.370 1.00 23.44 H new ATOM 0 HZ1 LYS A 40 5.793 19.322 3.816 1.00 12.10 H new ATOM 0 HZ2 LYS A 40 7.473 19.247 4.045 1.00 12.10 H new ATOM 0 HZ3 LYS A 40 6.782 18.625 2.625 1.00 12.10 H new ATOM 616 N CYS A 41 12.580 14.585 3.657 1.00 73.45 N ATOM 617 CA CYS A 41 13.910 14.015 3.833 1.00 1.44 C ATOM 618 C CYS A 41 14.900 14.631 2.849 1.00 63.23 C ATOM 619 O CYS A 41 16.049 14.903 3.197 1.00 33.24 O ATOM 620 CB CYS A 41 13.867 12.497 3.648 1.00 11.34 C ATOM 621 SG CYS A 41 15.508 11.710 3.580 1.00 20.53 S ATOM 0 H CYS A 41 11.878 13.922 3.327 1.00 73.45 H new ATOM 0 HA CYS A 41 14.243 14.241 4.846 1.00 1.44 H new ATOM 0 HB2 CYS A 41 13.299 12.058 4.468 1.00 11.34 H new ATOM 0 HB3 CYS A 41 13.328 12.269 2.728 1.00 11.34 H new ATOM 626 N GLN A 42 14.446 14.847 1.619 1.00 40.04 N ATOM 627 CA GLN A 42 15.292 15.430 0.584 1.00 61.32 C ATOM 628 C GLN A 42 15.902 16.746 1.056 1.00 34.40 C ATOM 629 O GLN A 42 17.037 17.073 0.713 1.00 45.44 O ATOM 630 CB GLN A 42 14.485 15.658 -0.696 1.00 23.23 C ATOM 631 CG GLN A 42 14.460 14.453 -1.622 1.00 63.21 C ATOM 632 CD GLN A 42 14.370 14.843 -3.084 1.00 70.43 C ATOM 633 OE1 GLN A 42 15.248 15.525 -3.612 1.00 45.12 O ATOM 634 NE2 GLN A 42 13.304 14.410 -3.748 1.00 23.21 N ATOM 0 H GLN A 42 13.498 14.627 1.315 1.00 40.04 H new ATOM 0 HA GLN A 42 16.101 14.730 0.375 1.00 61.32 H new ATOM 0 HB2 GLN A 42 13.462 15.921 -0.428 1.00 23.23 H new ATOM 0 HB3 GLN A 42 14.903 16.510 -1.233 1.00 23.23 H new ATOM 0 HG2 GLN A 42 15.360 13.859 -1.463 1.00 63.21 H new ATOM 0 HG3 GLN A 42 13.610 13.820 -1.366 1.00 63.21 H new ATOM 0 HE21 GLN A 42 12.600 13.847 -3.271 1.00 23.21 H new ATOM 0 HE22 GLN A 42 13.190 14.641 -4.735 1.00 23.21 H new ATOM 643 N ASP A 43 15.140 17.495 1.844 1.00 15.44 N ATOM 644 CA ASP A 43 15.605 18.776 2.365 1.00 71.14 C ATOM 645 C ASP A 43 16.690 18.573 3.417 1.00 30.35 C ATOM 646 O ASP A 43 17.664 19.325 3.474 1.00 14.13 O ATOM 647 CB ASP A 43 14.437 19.562 2.963 1.00 43.22 C ATOM 648 CG ASP A 43 14.762 21.032 3.145 1.00 21.34 C ATOM 649 OD1 ASP A 43 15.881 21.442 2.774 1.00 4.11 O ATOM 650 OD2 ASP A 43 13.897 21.771 3.660 1.00 4.45 O ATOM 0 H ASP A 43 14.197 17.238 2.137 1.00 15.44 H new ATOM 0 HA ASP A 43 16.029 19.345 1.537 1.00 71.14 H new ATOM 0 HB2 ASP A 43 13.566 19.463 2.315 1.00 43.22 H new ATOM 0 HB3 ASP A 43 14.168 19.130 3.927 1.00 43.22 H new ATOM 655 N LEU A 44 16.515 17.552 4.250 1.00 5.40 N ATOM 656 CA LEU A 44 17.479 17.250 5.303 1.00 44.34 C ATOM 657 C LEU A 44 18.849 16.933 4.712 1.00 43.13 C ATOM 658 O LEU A 44 19.859 17.517 5.109 1.00 71.43 O ATOM 659 CB LEU A 44 16.990 16.072 6.147 1.00 41.05 C ATOM 660 CG LEU A 44 15.602 16.223 6.769 1.00 12.34 C ATOM 661 CD1 LEU A 44 15.279 15.027 7.650 1.00 32.54 C ATOM 662 CD2 LEU A 44 15.514 17.515 7.569 1.00 53.45 C ATOM 0 H LEU A 44 15.715 16.920 4.217 1.00 5.40 H new ATOM 0 HA LEU A 44 17.573 18.130 5.939 1.00 44.34 H new ATOM 0 HB2 LEU A 44 16.991 15.178 5.523 1.00 41.05 H new ATOM 0 HB3 LEU A 44 17.709 15.902 6.949 1.00 41.05 H new ATOM 0 HG LEU A 44 14.867 16.265 5.965 1.00 12.34 H new ATOM 0 HD11 LEU A 44 14.287 15.152 8.084 1.00 32.54 H new ATOM 0 HD12 LEU A 44 15.300 14.117 7.050 1.00 32.54 H new ATOM 0 HD13 LEU A 44 16.018 14.953 8.448 1.00 32.54 H new ATOM 0 HD21 LEU A 44 14.519 17.606 8.005 1.00 53.45 H new ATOM 0 HD22 LEU A 44 16.259 17.502 8.365 1.00 53.45 H new ATOM 0 HD23 LEU A 44 15.701 18.364 6.911 1.00 53.45 H new ATOM 674 N LEU A 45 18.877 16.007 3.760 1.00 61.12 N ATOM 675 CA LEU A 45 20.123 15.613 3.111 1.00 2.24 C ATOM 676 C LEU A 45 20.766 16.800 2.401 1.00 3.24 C ATOM 677 O LEU A 45 21.983 16.840 2.213 1.00 74.23 O ATOM 678 CB LEU A 45 19.866 14.484 2.112 1.00 45.33 C ATOM 679 CG LEU A 45 19.434 13.145 2.708 1.00 35.25 C ATOM 680 CD1 LEU A 45 19.262 12.103 1.614 1.00 40.22 C ATOM 681 CD2 LEU A 45 20.443 12.671 3.744 1.00 12.33 C ATOM 0 H LEU A 45 18.051 15.515 3.420 1.00 61.12 H new ATOM 0 HA LEU A 45 20.809 15.259 3.881 1.00 2.24 H new ATOM 0 HB2 LEU A 45 19.097 14.813 1.413 1.00 45.33 H new ATOM 0 HB3 LEU A 45 20.776 14.324 1.533 1.00 45.33 H new ATOM 0 HG LEU A 45 18.473 13.284 3.203 1.00 35.25 H new ATOM 0 HD11 LEU A 45 18.954 11.156 2.058 1.00 40.22 H new ATOM 0 HD12 LEU A 45 18.501 12.438 0.909 1.00 40.22 H new ATOM 0 HD13 LEU A 45 20.208 11.967 1.089 1.00 40.22 H new ATOM 0 HD21 LEU A 45 20.119 11.716 4.158 1.00 12.33 H new ATOM 0 HD22 LEU A 45 21.418 12.550 3.273 1.00 12.33 H new ATOM 0 HD23 LEU A 45 20.516 13.407 4.545 1.00 12.33 H new ATOM 693 N HIS A 46 19.942 17.767 2.011 1.00 10.55 N ATOM 694 CA HIS A 46 20.431 18.958 1.325 1.00 73.24 C ATOM 695 C HIS A 46 20.079 20.219 2.107 1.00 4.43 C ATOM 696 O HIS A 46 19.974 21.306 1.537 1.00 70.20 O ATOM 697 CB HIS A 46 19.842 19.037 -0.084 1.00 42.13 C ATOM 698 CG HIS A 46 20.577 18.203 -1.088 1.00 73.11 C ATOM 699 ND1 HIS A 46 21.364 18.742 -2.083 1.00 51.44 N ATOM 700 CD2 HIS A 46 20.642 16.860 -1.245 1.00 52.14 C ATOM 701 CE1 HIS A 46 21.880 17.768 -2.811 1.00 30.34 C ATOM 702 NE2 HIS A 46 21.458 16.615 -2.322 1.00 53.35 N ATOM 0 H HIS A 46 18.933 17.749 2.158 1.00 10.55 H new ATOM 0 HA HIS A 46 21.516 18.887 1.255 1.00 73.24 H new ATOM 0 HB2 HIS A 46 18.800 18.718 -0.052 1.00 42.13 H new ATOM 0 HB3 HIS A 46 19.847 20.076 -0.413 1.00 42.13 H new ATOM 0 HD2 HIS A 46 20.145 16.119 -0.637 1.00 52.14 H new ATOM 0 HE1 HIS A 46 22.535 17.893 -3.661 1.00 30.34 H new ATOM 0 HE2 HIS A 46 21.699 15.693 -2.685 1.00 53.35 H new TER 710 HIS A 46