USER MOD reduce.3.24.130724 H: found=0, std=0, add=345, rem=0, adj=10 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 3 ASN : amide:sc= 0.191 X(o=0.19,f=0.32) USER MOD Set 1.2: A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 ASN : amide:sc= 0 X(o=0,f=-0.1) USER MOD Single : A 8 SER OG : rot 160:sc= 0.019 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=-0.011) 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 180:sc= -0.723 USER MOD Single : A 27 TYR OH : rot 100:sc= -0.694 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 88:sc= 1.16 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot 180:sc= -0.0703 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ -165:sc= -0.0981 (180deg=-0.527) USER MOD Single : A 42 GLN : amide:sc= 0.147 K(o=0.15,f=-1.9!) USER MOD Single : A 46 HIS : no HE2:sc= -0.27 K(o=-0.27,f=-1.8) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 0.897 -0.044 0.038 1.00 24.24 N ATOM 2 CA ALA A 1 2.160 -0.203 0.748 1.00 5.24 C ATOM 3 C ALA A 1 3.120 -1.095 -0.031 1.00 61.33 C ATOM 4 O ALA A 1 3.596 -2.108 0.481 1.00 30.45 O ATOM 5 CB ALA A 1 1.917 -0.773 2.138 1.00 71.33 C ATOM 0 H1 ALA A 1 0.263 0.568 0.591 1.00 24.24 H new ATOM 0 H2 ALA A 1 1.073 0.389 -0.891 1.00 24.24 H new ATOM 0 H3 ALA A 1 0.453 -0.975 -0.093 1.00 24.24 H new ATOM 0 HA ALA A 1 2.619 0.781 0.846 1.00 5.24 H new ATOM 0 HB1 ALA A 1 2.869 -0.886 2.656 1.00 71.33 H new ATOM 0 HB2 ALA A 1 1.275 -0.096 2.702 1.00 71.33 H new ATOM 0 HB3 ALA A 1 1.432 -1.746 2.053 1.00 71.33 H new ATOM 11 N ASP A 2 3.400 -0.713 -1.272 1.00 74.25 N ATOM 12 CA ASP A 2 4.303 -1.479 -2.123 1.00 62.11 C ATOM 13 C ASP A 2 5.740 -0.989 -1.970 1.00 32.43 C ATOM 14 O ASP A 2 6.007 0.210 -2.033 1.00 61.33 O ATOM 15 CB ASP A 2 3.870 -1.377 -3.586 1.00 52.24 C ATOM 16 CG ASP A 2 4.637 -2.326 -4.485 1.00 60.52 C ATOM 17 OD1 ASP A 2 4.489 -3.555 -4.315 1.00 3.04 O ATOM 18 OD2 ASP A 2 5.384 -1.841 -5.360 1.00 25.32 O ATOM 0 H ASP A 2 3.014 0.123 -1.711 1.00 74.25 H new ATOM 0 HA ASP A 2 4.258 -2.522 -1.811 1.00 62.11 H new ATOM 0 HB2 ASP A 2 2.804 -1.591 -3.662 1.00 52.24 H new ATOM 0 HB3 ASP A 2 4.015 -0.354 -3.934 1.00 52.24 H new ATOM 23 N ASN A 3 6.660 -1.926 -1.766 1.00 64.12 N ATOM 24 CA ASN A 3 8.070 -1.590 -1.602 1.00 11.42 C ATOM 25 C ASN A 3 8.701 -1.222 -2.941 1.00 42.03 C ATOM 26 O ASN A 3 8.935 -2.085 -3.788 1.00 3.22 O ATOM 27 CB ASN A 3 8.826 -2.762 -0.974 1.00 32.32 C ATOM 28 CG ASN A 3 8.883 -2.669 0.539 1.00 65.43 C ATOM 29 OD1 ASN A 3 9.405 -1.701 1.093 1.00 74.41 O ATOM 30 ND2 ASN A 3 8.347 -3.679 1.214 1.00 11.12 N ATOM 0 H ASN A 3 6.455 -2.924 -1.710 1.00 64.12 H new ATOM 0 HA ASN A 3 8.137 -0.727 -0.940 1.00 11.42 H new ATOM 0 HB2 ASN A 3 8.344 -3.697 -1.260 1.00 32.32 H new ATOM 0 HB3 ASN A 3 9.840 -2.792 -1.372 1.00 32.32 H new ATOM 0 HD21 ASN A 3 8.357 -3.673 2.234 1.00 11.12 H new ATOM 0 HD22 ASN A 3 7.925 -4.461 0.713 1.00 11.12 H new ATOM 37 N LYS A 4 8.975 0.065 -3.127 1.00 22.15 N ATOM 38 CA LYS A 4 9.581 0.549 -4.361 1.00 62.43 C ATOM 39 C LYS A 4 11.103 0.520 -4.268 1.00 24.11 C ATOM 40 O LYS A 4 11.788 0.157 -5.225 1.00 74.03 O ATOM 41 CB LYS A 4 9.105 1.971 -4.664 1.00 51.03 C ATOM 42 CG LYS A 4 7.656 2.045 -5.113 1.00 35.44 C ATOM 43 CD LYS A 4 6.925 3.200 -4.449 1.00 35.41 C ATOM 44 CE LYS A 4 5.761 3.685 -5.300 1.00 1.53 C ATOM 45 NZ LYS A 4 6.179 4.748 -6.256 1.00 30.11 N ATOM 0 H LYS A 4 8.786 0.792 -2.437 1.00 22.15 H new ATOM 0 HA LYS A 4 9.272 -0.111 -5.171 1.00 62.43 H new ATOM 0 HB2 LYS A 4 9.232 2.585 -3.773 1.00 51.03 H new ATOM 0 HB3 LYS A 4 9.739 2.400 -5.440 1.00 51.03 H new ATOM 0 HG2 LYS A 4 7.615 2.162 -6.196 1.00 35.44 H new ATOM 0 HG3 LYS A 4 7.152 1.109 -4.874 1.00 35.44 H new ATOM 0 HD2 LYS A 4 6.557 2.886 -3.472 1.00 35.41 H new ATOM 0 HD3 LYS A 4 7.620 4.022 -4.279 1.00 35.41 H new ATOM 0 HE2 LYS A 4 5.340 2.845 -5.852 1.00 1.53 H new ATOM 0 HE3 LYS A 4 4.972 4.068 -4.652 1.00 1.53 H new ATOM 0 HZ1 LYS A 4 5.358 5.052 -6.818 1.00 30.11 H new ATOM 0 HZ2 LYS A 4 6.558 5.560 -5.728 1.00 30.11 H new ATOM 0 HZ3 LYS A 4 6.913 4.375 -6.891 1.00 30.11 H new ATOM 59 N CYS A 5 11.628 0.903 -3.109 1.00 12.42 N ATOM 60 CA CYS A 5 13.069 0.921 -2.889 1.00 70.14 C ATOM 61 C CYS A 5 13.674 -0.458 -3.139 1.00 50.30 C ATOM 62 O CYS A 5 14.859 -0.579 -3.449 1.00 34.22 O ATOM 63 CB CYS A 5 13.383 1.377 -1.463 1.00 43.23 C ATOM 64 SG CYS A 5 12.555 0.398 -0.170 1.00 12.23 S ATOM 0 H CYS A 5 11.076 1.206 -2.306 1.00 12.42 H new ATOM 0 HA CYS A 5 13.510 1.626 -3.594 1.00 70.14 H new ATOM 0 HB2 CYS A 5 14.461 1.328 -1.306 1.00 43.23 H new ATOM 0 HB3 CYS A 5 13.092 2.422 -1.355 1.00 43.23 H new ATOM 69 N GLU A 6 12.851 -1.493 -3.002 1.00 0.31 N ATOM 70 CA GLU A 6 13.306 -2.862 -3.212 1.00 75.21 C ATOM 71 C GLU A 6 13.993 -3.005 -4.567 1.00 21.42 C ATOM 72 O GLU A 6 14.906 -3.814 -4.729 1.00 74.30 O ATOM 73 CB GLU A 6 12.127 -3.834 -3.121 1.00 1.13 C ATOM 74 CG GLU A 6 11.245 -3.839 -4.358 1.00 64.41 C ATOM 75 CD GLU A 6 9.983 -4.659 -4.171 1.00 40.54 C ATOM 76 OE1 GLU A 6 9.817 -5.255 -3.087 1.00 11.41 O ATOM 77 OE2 GLU A 6 9.161 -4.703 -5.111 1.00 11.24 O ATOM 0 H GLU A 6 11.867 -1.409 -2.747 1.00 0.31 H new ATOM 0 HA GLU A 6 14.027 -3.102 -2.431 1.00 75.21 H new ATOM 0 HB2 GLU A 6 12.509 -4.841 -2.954 1.00 1.13 H new ATOM 0 HB3 GLU A 6 11.520 -3.575 -2.253 1.00 1.13 H new ATOM 0 HG2 GLU A 6 10.974 -2.814 -4.610 1.00 64.41 H new ATOM 0 HG3 GLU A 6 11.810 -4.236 -5.201 1.00 64.41 H new ATOM 84 N ASN A 7 13.547 -2.214 -5.537 1.00 10.22 N ATOM 85 CA ASN A 7 14.118 -2.252 -6.878 1.00 71.53 C ATOM 86 C ASN A 7 15.083 -1.091 -7.092 1.00 43.34 C ATOM 87 O ASN A 7 16.036 -1.196 -7.865 1.00 20.14 O ATOM 88 CB ASN A 7 13.007 -2.207 -7.929 1.00 70.44 C ATOM 89 CG ASN A 7 13.498 -2.607 -9.307 1.00 43.24 C ATOM 90 OD1 ASN A 7 14.108 -3.662 -9.479 1.00 64.13 O ATOM 91 ND2 ASN A 7 13.234 -1.762 -10.297 1.00 71.13 N ATOM 0 H ASN A 7 12.792 -1.539 -5.419 1.00 10.22 H new ATOM 0 HA ASN A 7 14.672 -3.185 -6.984 1.00 71.53 H new ATOM 0 HB2 ASN A 7 12.198 -2.872 -7.627 1.00 70.44 H new ATOM 0 HB3 ASN A 7 12.592 -1.200 -7.972 1.00 70.44 H new ATOM 0 HD21 ASN A 7 13.540 -1.977 -11.246 1.00 71.13 H new ATOM 0 HD22 ASN A 7 12.725 -0.898 -10.108 1.00 71.13 H new ATOM 98 N SER A 8 14.830 0.017 -6.403 1.00 20.15 N ATOM 99 CA SER A 8 15.674 1.200 -6.519 1.00 64.01 C ATOM 100 C SER A 8 16.751 1.208 -5.438 1.00 62.54 C ATOM 101 O SER A 8 16.454 1.336 -4.250 1.00 31.11 O ATOM 102 CB SER A 8 14.827 2.470 -6.419 1.00 74.52 C ATOM 103 OG SER A 8 15.634 3.631 -6.510 1.00 60.51 O ATOM 0 H SER A 8 14.047 0.120 -5.758 1.00 20.15 H new ATOM 0 HA SER A 8 16.161 1.173 -7.494 1.00 64.01 H new ATOM 0 HB2 SER A 8 14.083 2.478 -7.215 1.00 74.52 H new ATOM 0 HB3 SER A 8 14.283 2.475 -5.474 1.00 74.52 H new ATOM 0 HG SER A 8 15.078 4.397 -6.764 1.00 60.51 H new ATOM 109 N LEU A 9 18.004 1.069 -5.859 1.00 54.02 N ATOM 110 CA LEU A 9 19.127 1.060 -4.928 1.00 71.34 C ATOM 111 C LEU A 9 19.331 2.438 -4.307 1.00 71.23 C ATOM 112 O LEU A 9 19.663 2.555 -3.128 1.00 32.14 O ATOM 113 CB LEU A 9 20.404 0.616 -5.644 1.00 50.10 C ATOM 114 CG LEU A 9 20.997 1.614 -6.639 1.00 1.30 C ATOM 115 CD1 LEU A 9 21.988 2.535 -5.945 1.00 4.24 C ATOM 116 CD2 LEU A 9 21.665 0.883 -7.794 1.00 72.14 C ATOM 0 H LEU A 9 18.267 0.961 -6.838 1.00 54.02 H new ATOM 0 HA LEU A 9 18.900 0.353 -4.130 1.00 71.34 H new ATOM 0 HB2 LEU A 9 21.160 0.392 -4.891 1.00 50.10 H new ATOM 0 HB3 LEU A 9 20.195 -0.314 -6.173 1.00 50.10 H new ATOM 0 HG LEU A 9 20.186 2.222 -7.040 1.00 1.30 H new ATOM 0 HD11 LEU A 9 22.400 3.238 -6.669 1.00 4.24 H new ATOM 0 HD12 LEU A 9 21.480 3.085 -5.153 1.00 4.24 H new ATOM 0 HD13 LEU A 9 22.796 1.943 -5.515 1.00 4.24 H new ATOM 0 HD21 LEU A 9 22.081 1.609 -8.492 1.00 72.14 H new ATOM 0 HD22 LEU A 9 22.464 0.249 -7.410 1.00 72.14 H new ATOM 0 HD23 LEU A 9 20.928 0.266 -8.309 1.00 72.14 H new ATOM 128 N ARG A 10 19.128 3.478 -5.109 1.00 0.31 N ATOM 129 CA ARG A 10 19.289 4.849 -4.638 1.00 33.44 C ATOM 130 C ARG A 10 18.186 5.216 -3.649 1.00 50.42 C ATOM 131 O ARG A 10 18.397 6.018 -2.739 1.00 32.34 O ATOM 132 CB ARG A 10 19.275 5.821 -5.818 1.00 45.41 C ATOM 133 CG ARG A 10 20.653 6.087 -6.404 1.00 14.01 C ATOM 134 CD ARG A 10 20.642 7.298 -7.324 1.00 65.53 C ATOM 135 NE ARG A 10 20.148 8.494 -6.649 1.00 5.51 N ATOM 136 CZ ARG A 10 19.792 9.604 -7.287 1.00 33.33 C ATOM 137 NH1 ARG A 10 19.873 9.668 -8.608 1.00 63.14 N ATOM 138 NH2 ARG A 10 19.352 10.652 -6.602 1.00 74.30 N ATOM 0 H ARG A 10 18.852 3.398 -6.088 1.00 0.31 H new ATOM 0 HA ARG A 10 20.250 4.922 -4.128 1.00 33.44 H new ATOM 0 HB2 ARG A 10 18.628 5.422 -6.599 1.00 45.41 H new ATOM 0 HB3 ARG A 10 18.838 6.766 -5.494 1.00 45.41 H new ATOM 0 HG2 ARG A 10 21.368 6.248 -5.597 1.00 14.01 H new ATOM 0 HG3 ARG A 10 20.990 5.211 -6.958 1.00 14.01 H new ATOM 0 HD2 ARG A 10 21.651 7.481 -7.694 1.00 65.53 H new ATOM 0 HD3 ARG A 10 20.017 7.088 -8.192 1.00 65.53 H new ATOM 0 HE ARG A 10 20.072 8.477 -5.632 1.00 5.51 H new ATOM 0 HH11 ARG A 10 20.209 8.864 -9.138 1.00 63.14 H new ATOM 0 HH12 ARG A 10 19.599 10.521 -9.095 1.00 63.14 H new ATOM 0 HH21 ARG A 10 19.287 10.606 -5.585 1.00 74.30 H new ATOM 0 HH22 ARG A 10 19.079 11.504 -7.092 1.00 74.30 H new ATOM 152 N ARG A 11 17.010 4.626 -3.836 1.00 21.12 N ATOM 153 CA ARG A 11 15.874 4.893 -2.962 1.00 71.31 C ATOM 154 C ARG A 11 16.102 4.297 -1.576 1.00 61.41 C ATOM 155 O ARG A 11 15.780 4.916 -0.563 1.00 53.42 O ATOM 156 CB ARG A 11 14.591 4.322 -3.570 1.00 21.05 C ATOM 157 CG ARG A 11 13.345 4.619 -2.751 1.00 62.21 C ATOM 158 CD ARG A 11 12.788 5.998 -3.065 1.00 40.41 C ATOM 159 NE ARG A 11 12.015 6.008 -4.304 1.00 70.41 N ATOM 160 CZ ARG A 11 11.133 6.952 -4.613 1.00 60.41 C ATOM 161 NH1 ARG A 11 10.914 7.958 -3.778 1.00 31.21 N ATOM 162 NH2 ARG A 11 10.468 6.891 -5.760 1.00 24.41 N ATOM 0 H ARG A 11 16.819 3.960 -4.585 1.00 21.12 H new ATOM 0 HA ARG A 11 15.771 5.973 -2.861 1.00 71.31 H new ATOM 0 HB2 ARG A 11 14.462 4.729 -4.573 1.00 21.05 H new ATOM 0 HB3 ARG A 11 14.698 3.242 -3.675 1.00 21.05 H new ATOM 0 HG2 ARG A 11 12.586 3.864 -2.955 1.00 62.21 H new ATOM 0 HG3 ARG A 11 13.582 4.554 -1.689 1.00 62.21 H new ATOM 0 HD2 ARG A 11 12.156 6.330 -2.241 1.00 40.41 H new ATOM 0 HD3 ARG A 11 13.609 6.711 -3.144 1.00 40.41 H new ATOM 0 HE ARG A 11 12.160 5.248 -4.969 1.00 70.41 H new ATOM 0 HH11 ARG A 11 11.423 8.009 -2.896 1.00 31.21 H new ATOM 0 HH12 ARG A 11 10.236 8.682 -4.018 1.00 31.21 H new ATOM 0 HH21 ARG A 11 10.634 6.119 -6.405 1.00 24.41 H new ATOM 0 HH22 ARG A 11 9.791 7.616 -5.996 1.00 24.41 H new ATOM 176 N GLU A 12 16.660 3.090 -1.541 1.00 15.32 N ATOM 177 CA GLU A 12 16.929 2.411 -0.279 1.00 61.20 C ATOM 178 C GLU A 12 18.050 3.108 0.486 1.00 44.22 C ATOM 179 O GLU A 12 17.899 3.444 1.661 1.00 53.44 O ATOM 180 CB GLU A 12 17.302 0.948 -0.531 1.00 53.33 C ATOM 181 CG GLU A 12 17.816 0.229 0.705 1.00 53.33 C ATOM 182 CD GLU A 12 19.318 0.352 0.868 1.00 22.23 C ATOM 183 OE1 GLU A 12 20.053 -0.172 0.005 1.00 20.51 O ATOM 184 OE2 GLU A 12 19.759 0.971 1.859 1.00 42.02 O ATOM 0 H GLU A 12 16.934 2.564 -2.371 1.00 15.32 H new ATOM 0 HA GLU A 12 16.022 2.449 0.325 1.00 61.20 H new ATOM 0 HB2 GLU A 12 16.428 0.419 -0.911 1.00 53.33 H new ATOM 0 HB3 GLU A 12 18.064 0.905 -1.309 1.00 53.33 H new ATOM 0 HG2 GLU A 12 17.324 0.636 1.588 1.00 53.33 H new ATOM 0 HG3 GLU A 12 17.546 -0.825 0.646 1.00 53.33 H new ATOM 191 N ILE A 13 19.175 3.321 -0.189 1.00 0.31 N ATOM 192 CA ILE A 13 20.321 3.979 0.426 1.00 24.42 C ATOM 193 C ILE A 13 19.937 5.344 0.986 1.00 42.23 C ATOM 194 O ILE A 13 20.432 5.758 2.034 1.00 52.44 O ATOM 195 CB ILE A 13 21.476 4.154 -0.578 1.00 54.23 C ATOM 196 CG1 ILE A 13 21.911 2.795 -1.131 1.00 0.43 C ATOM 197 CG2 ILE A 13 22.648 4.864 0.081 1.00 3.42 C ATOM 198 CD1 ILE A 13 22.692 2.890 -2.422 1.00 44.54 C ATOM 0 H ILE A 13 19.317 3.048 -1.161 1.00 0.31 H new ATOM 0 HA ILE A 13 20.654 3.336 1.241 1.00 24.42 H new ATOM 0 HB ILE A 13 21.126 4.767 -1.408 1.00 54.23 H new ATOM 0 HG12 ILE A 13 22.520 2.286 -0.384 1.00 0.43 H new ATOM 0 HG13 ILE A 13 21.027 2.179 -1.295 1.00 0.43 H new ATOM 0 HG21 ILE A 13 23.456 4.980 -0.641 1.00 3.42 H new ATOM 0 HG22 ILE A 13 22.329 5.846 0.430 1.00 3.42 H new ATOM 0 HG23 ILE A 13 23.000 4.275 0.928 1.00 3.42 H new ATOM 0 HD11 ILE A 13 22.967 1.889 -2.755 1.00 44.54 H new ATOM 0 HD12 ILE A 13 22.078 3.370 -3.184 1.00 44.54 H new ATOM 0 HD13 ILE A 13 23.594 3.479 -2.259 1.00 44.54 H new ATOM 210 N ALA A 14 19.050 6.038 0.280 1.00 4.41 N ATOM 211 CA ALA A 14 18.596 7.356 0.708 1.00 23.31 C ATOM 212 C ALA A 14 17.757 7.261 1.977 1.00 13.35 C ATOM 213 O ALA A 14 17.885 8.087 2.882 1.00 25.32 O ATOM 214 CB ALA A 14 17.803 8.027 -0.403 1.00 50.21 C ATOM 0 H ALA A 14 18.632 5.710 -0.590 1.00 4.41 H new ATOM 0 HA ALA A 14 19.474 7.962 0.929 1.00 23.31 H new ATOM 0 HB1 ALA A 14 17.470 9.010 -0.070 1.00 50.21 H new ATOM 0 HB2 ALA A 14 18.434 8.137 -1.285 1.00 50.21 H new ATOM 0 HB3 ALA A 14 16.936 7.415 -0.651 1.00 50.21 H new ATOM 220 N CYS A 15 16.896 6.251 2.038 1.00 31.22 N ATOM 221 CA CYS A 15 16.034 6.049 3.196 1.00 34.31 C ATOM 222 C CYS A 15 16.844 5.588 4.404 1.00 2.33 C ATOM 223 O CYS A 15 16.554 5.964 5.539 1.00 23.23 O ATOM 224 CB CYS A 15 14.947 5.021 2.876 1.00 72.44 C ATOM 225 SG CYS A 15 13.470 5.725 2.075 1.00 13.12 S ATOM 0 H CYS A 15 16.777 5.559 1.298 1.00 31.22 H new ATOM 0 HA CYS A 15 15.564 7.002 3.438 1.00 34.31 H new ATOM 0 HB2 CYS A 15 15.368 4.253 2.227 1.00 72.44 H new ATOM 0 HB3 CYS A 15 14.646 4.527 3.800 1.00 72.44 H new ATOM 230 N GLY A 16 17.863 4.772 4.151 1.00 74.15 N ATOM 231 CA GLY A 16 18.700 4.274 5.226 1.00 33.42 C ATOM 232 C GLY A 16 19.324 5.390 6.039 1.00 23.15 C ATOM 233 O GLY A 16 19.319 5.348 7.269 1.00 33.43 O ATOM 0 H GLY A 16 18.123 4.447 3.220 1.00 74.15 H new ATOM 0 HA2 GLY A 16 18.104 3.640 5.882 1.00 33.42 H new ATOM 0 HA3 GLY A 16 19.489 3.648 4.808 1.00 33.42 H new ATOM 237 N GLN A 17 19.865 6.390 5.351 1.00 25.12 N ATOM 238 CA GLN A 17 20.499 7.521 6.019 1.00 61.04 C ATOM 239 C GLN A 17 19.479 8.318 6.825 1.00 42.42 C ATOM 240 O GLN A 17 19.643 8.519 8.029 1.00 62.43 O ATOM 241 CB GLN A 17 21.179 8.430 4.993 1.00 23.41 C ATOM 242 CG GLN A 17 22.429 7.822 4.376 1.00 12.12 C ATOM 243 CD GLN A 17 23.323 8.860 3.727 1.00 73.04 C ATOM 244 OE1 GLN A 17 23.853 9.747 4.397 1.00 75.31 O ATOM 245 NE2 GLN A 17 23.495 8.755 2.414 1.00 25.12 N ATOM 0 H GLN A 17 19.877 6.440 4.332 1.00 25.12 H new ATOM 0 HA GLN A 17 21.252 7.131 6.704 1.00 61.04 H new ATOM 0 HB2 GLN A 17 20.469 8.664 4.200 1.00 23.41 H new ATOM 0 HB3 GLN A 17 21.442 9.373 5.473 1.00 23.41 H new ATOM 0 HG2 GLN A 17 22.991 7.295 5.147 1.00 12.12 H new ATOM 0 HG3 GLN A 17 22.139 7.081 3.631 1.00 12.12 H new ATOM 0 HE21 GLN A 17 23.037 8.004 1.898 1.00 25.12 H new ATOM 0 HE22 GLN A 17 24.086 9.425 1.922 1.00 25.12 H new ATOM 254 N CYS A 18 18.426 8.772 6.153 1.00 1.25 N ATOM 255 CA CYS A 18 17.379 9.549 6.806 1.00 21.13 C ATOM 256 C CYS A 18 16.774 8.774 7.973 1.00 23.33 C ATOM 257 O CYS A 18 16.349 9.361 8.968 1.00 2.22 O ATOM 258 CB CYS A 18 16.285 9.915 5.801 1.00 1.14 C ATOM 259 SG CYS A 18 16.533 11.526 4.987 1.00 35.21 S ATOM 0 H CYS A 18 18.275 8.615 5.156 1.00 1.25 H new ATOM 0 HA CYS A 18 17.828 10.463 7.194 1.00 21.13 H new ATOM 0 HB2 CYS A 18 16.233 9.138 5.038 1.00 1.14 H new ATOM 0 HB3 CYS A 18 15.323 9.923 6.314 1.00 1.14 H new ATOM 264 N ARG A 19 16.740 7.452 7.844 1.00 72.53 N ATOM 265 CA ARG A 19 16.187 6.596 8.886 1.00 34.24 C ATOM 266 C ARG A 19 16.926 6.799 10.205 1.00 24.35 C ATOM 267 O ARG A 19 16.323 6.766 11.278 1.00 23.23 O ATOM 268 CB ARG A 19 16.266 5.127 8.466 1.00 54.13 C ATOM 269 CG ARG A 19 15.750 4.163 9.521 1.00 31.32 C ATOM 270 CD ARG A 19 16.132 2.727 9.198 1.00 72.31 C ATOM 271 NE ARG A 19 17.259 2.265 10.004 1.00 13.22 N ATOM 272 CZ ARG A 19 17.851 1.089 9.834 1.00 61.50 C ATOM 273 NH1 ARG A 19 17.426 0.259 8.891 1.00 62.00 N ATOM 274 NH2 ARG A 19 18.871 0.740 10.608 1.00 62.24 N ATOM 0 H ARG A 19 17.089 6.950 7.028 1.00 72.53 H new ATOM 0 HA ARG A 19 15.142 6.870 9.029 1.00 34.24 H new ATOM 0 HB2 ARG A 19 15.693 4.989 7.549 1.00 54.13 H new ATOM 0 HB3 ARG A 19 17.302 4.879 8.235 1.00 54.13 H new ATOM 0 HG2 ARG A 19 16.154 4.438 10.495 1.00 31.32 H new ATOM 0 HG3 ARG A 19 14.665 4.245 9.591 1.00 31.32 H new ATOM 0 HD2 ARG A 19 15.274 2.077 9.368 1.00 72.31 H new ATOM 0 HD3 ARG A 19 16.386 2.649 8.141 1.00 72.31 H new ATOM 0 HE ARG A 19 17.611 2.880 10.738 1.00 13.22 H new ATOM 0 HH11 ARG A 19 16.642 0.524 8.294 1.00 62.00 H new ATOM 0 HH12 ARG A 19 17.883 -0.644 8.763 1.00 62.00 H new ATOM 0 HH21 ARG A 19 19.201 1.376 11.334 1.00 62.24 H new ATOM 0 HH22 ARG A 19 19.325 -0.164 10.476 1.00 62.24 H new ATOM 288 N ASP A 20 18.235 7.008 10.118 1.00 63.35 N ATOM 289 CA ASP A 20 19.058 7.216 11.304 1.00 54.44 C ATOM 290 C ASP A 20 18.975 8.665 11.774 1.00 43.31 C ATOM 291 O ASP A 20 18.754 8.935 12.955 1.00 74.34 O ATOM 292 CB ASP A 20 20.512 6.843 11.014 1.00 43.10 C ATOM 293 CG ASP A 20 20.705 5.348 10.850 1.00 13.30 C ATOM 294 OD1 ASP A 20 19.860 4.582 11.359 1.00 23.42 O ATOM 295 OD2 ASP A 20 21.699 4.945 10.212 1.00 43.12 O ATOM 0 H ASP A 20 18.749 7.038 9.238 1.00 63.35 H new ATOM 0 HA ASP A 20 18.678 6.573 12.098 1.00 54.44 H new ATOM 0 HB2 ASP A 20 20.840 7.350 10.107 1.00 43.10 H new ATOM 0 HB3 ASP A 20 21.145 7.201 11.826 1.00 43.10 H new ATOM 300 N LYS A 21 19.156 9.595 10.842 1.00 3.45 N ATOM 301 CA LYS A 21 19.103 11.017 11.160 1.00 14.50 C ATOM 302 C LYS A 21 17.750 11.391 11.757 1.00 34.13 C ATOM 303 O LYS A 21 17.668 11.852 12.896 1.00 44.12 O ATOM 304 CB LYS A 21 19.365 11.852 9.904 1.00 24.32 C ATOM 305 CG LYS A 21 20.841 12.025 9.587 1.00 74.13 C ATOM 306 CD LYS A 21 21.459 13.147 10.404 1.00 71.13 C ATOM 307 CE LYS A 21 22.957 13.253 10.161 1.00 55.54 C ATOM 308 NZ LYS A 21 23.731 12.368 11.073 1.00 21.24 N ATOM 0 H LYS A 21 19.341 9.389 9.860 1.00 3.45 H new ATOM 0 HA LYS A 21 19.877 11.227 11.898 1.00 14.50 H new ATOM 0 HB2 LYS A 21 18.872 11.380 9.054 1.00 24.32 H new ATOM 0 HB3 LYS A 21 18.911 12.835 10.030 1.00 24.32 H new ATOM 0 HG2 LYS A 21 21.369 11.093 9.789 1.00 74.13 H new ATOM 0 HG3 LYS A 21 20.964 12.237 8.525 1.00 74.13 H new ATOM 0 HD2 LYS A 21 20.980 14.092 10.148 1.00 71.13 H new ATOM 0 HD3 LYS A 21 21.273 12.972 11.464 1.00 71.13 H new ATOM 0 HE2 LYS A 21 23.177 12.989 9.126 1.00 55.54 H new ATOM 0 HE3 LYS A 21 23.275 14.286 10.301 1.00 55.54 H new ATOM 0 HZ1 LYS A 21 24.747 12.469 10.876 1.00 21.24 H new ATOM 0 HZ2 LYS A 21 23.542 12.636 12.060 1.00 21.24 H new ATOM 0 HZ3 LYS A 21 23.446 11.379 10.922 1.00 21.24 H new ATOM 322 N VAL A 22 16.689 11.187 10.982 1.00 1.41 N ATOM 323 CA VAL A 22 15.339 11.500 11.436 1.00 42.32 C ATOM 324 C VAL A 22 15.047 10.848 12.783 1.00 42.34 C ATOM 325 O VAL A 22 14.257 11.361 13.575 1.00 54.10 O ATOM 326 CB VAL A 22 14.283 11.039 10.414 1.00 32.44 C ATOM 327 CG1 VAL A 22 12.885 11.403 10.890 1.00 12.03 C ATOM 328 CG2 VAL A 22 14.564 11.643 9.047 1.00 1.43 C ATOM 0 H VAL A 22 16.738 10.806 10.037 1.00 1.41 H new ATOM 0 HA VAL A 22 15.283 12.583 11.541 1.00 42.32 H new ATOM 0 HB VAL A 22 14.339 9.954 10.324 1.00 32.44 H new ATOM 0 HG11 VAL A 22 12.152 11.070 10.155 1.00 12.03 H new ATOM 0 HG12 VAL A 22 12.688 10.917 11.846 1.00 12.03 H new ATOM 0 HG13 VAL A 22 12.812 12.484 11.011 1.00 12.03 H new ATOM 0 HG21 VAL A 22 13.808 11.306 8.338 1.00 1.43 H new ATOM 0 HG22 VAL A 22 14.537 12.730 9.117 1.00 1.43 H new ATOM 0 HG23 VAL A 22 15.549 11.326 8.705 1.00 1.43 H new ATOM 338 N LYS A 23 15.691 9.714 13.036 1.00 32.05 N ATOM 339 CA LYS A 23 15.503 8.991 14.288 1.00 33.35 C ATOM 340 C LYS A 23 14.037 8.616 14.485 1.00 24.43 C ATOM 341 O LYS A 23 13.430 8.952 15.503 1.00 65.22 O ATOM 342 CB LYS A 23 15.986 9.837 15.468 1.00 3.40 C ATOM 343 CG LYS A 23 17.494 9.825 15.648 1.00 65.12 C ATOM 344 CD LYS A 23 17.889 10.175 17.073 1.00 61.51 C ATOM 345 CE LYS A 23 17.587 11.630 17.394 1.00 42.34 C ATOM 346 NZ LYS A 23 18.074 12.012 18.748 1.00 12.32 N ATOM 0 H LYS A 23 16.348 9.276 12.390 1.00 32.05 H new ATOM 0 HA LYS A 23 16.092 8.075 14.241 1.00 33.35 H new ATOM 0 HB2 LYS A 23 15.654 10.865 15.327 1.00 3.40 H new ATOM 0 HB3 LYS A 23 15.517 9.473 16.382 1.00 3.40 H new ATOM 0 HG2 LYS A 23 17.884 8.839 15.393 1.00 65.12 H new ATOM 0 HG3 LYS A 23 17.949 10.536 14.958 1.00 65.12 H new ATOM 0 HD2 LYS A 23 17.354 9.529 17.769 1.00 61.51 H new ATOM 0 HD3 LYS A 23 18.953 9.983 17.214 1.00 61.51 H new ATOM 0 HE2 LYS A 23 18.053 12.271 16.646 1.00 42.34 H new ATOM 0 HE3 LYS A 23 16.512 11.800 17.334 1.00 42.34 H new ATOM 0 HZ1 LYS A 23 17.849 13.011 18.929 1.00 12.32 H new ATOM 0 HZ2 LYS A 23 17.610 11.418 19.464 1.00 12.32 H new ATOM 0 HZ3 LYS A 23 19.104 11.875 18.798 1.00 12.32 H new ATOM 360 N THR A 24 13.474 7.915 13.506 1.00 55.52 N ATOM 361 CA THR A 24 12.080 7.494 13.572 1.00 51.44 C ATOM 362 C THR A 24 11.919 6.052 13.104 1.00 15.44 C ATOM 363 O THR A 24 12.173 5.734 11.943 1.00 42.23 O ATOM 364 CB THR A 24 11.177 8.403 12.716 1.00 3.41 C ATOM 365 OG1 THR A 24 11.253 9.753 13.189 1.00 54.05 O ATOM 366 CG2 THR A 24 9.734 7.926 12.758 1.00 74.03 C ATOM 0 H THR A 24 13.962 7.627 12.658 1.00 55.52 H new ATOM 0 HA THR A 24 11.776 7.571 14.616 1.00 51.44 H new ATOM 0 HB THR A 24 11.527 8.359 11.685 1.00 3.41 H new ATOM 0 HG1 THR A 24 10.678 10.325 12.639 1.00 54.05 H new ATOM 0 HG21 THR A 24 9.116 8.583 12.147 1.00 74.03 H new ATOM 0 HG22 THR A 24 9.676 6.909 12.371 1.00 74.03 H new ATOM 0 HG23 THR A 24 9.375 7.944 13.787 1.00 74.03 H new ATOM 374 N ASP A 25 11.494 5.184 14.016 1.00 54.33 N ATOM 375 CA ASP A 25 11.296 3.775 13.696 1.00 44.21 C ATOM 376 C ASP A 25 10.201 3.604 12.648 1.00 62.12 C ATOM 377 O ASP A 25 9.069 4.044 12.841 1.00 33.21 O ATOM 378 CB ASP A 25 10.939 2.989 14.958 1.00 30.02 C ATOM 379 CG ASP A 25 12.158 2.644 15.790 1.00 5.12 C ATOM 380 OD1 ASP A 25 13.260 2.537 15.212 1.00 72.12 O ATOM 381 OD2 ASP A 25 12.011 2.481 17.020 1.00 64.53 O ATOM 0 H ASP A 25 11.280 5.431 14.982 1.00 54.33 H new ATOM 0 HA ASP A 25 12.229 3.386 13.287 1.00 44.21 H new ATOM 0 HB2 ASP A 25 10.244 3.573 15.562 1.00 30.02 H new ATOM 0 HB3 ASP A 25 10.423 2.071 14.677 1.00 30.02 H new ATOM 386 N GLY A 26 10.548 2.962 11.536 1.00 11.11 N ATOM 387 CA GLY A 26 9.584 2.745 10.473 1.00 12.34 C ATOM 388 C GLY A 26 9.715 3.760 9.355 1.00 3.33 C ATOM 389 O GLY A 26 9.083 3.625 8.307 1.00 4.12 O ATOM 0 H GLY A 26 11.479 2.589 11.353 1.00 11.11 H new ATOM 0 HA2 GLY A 26 9.716 1.742 10.066 1.00 12.34 H new ATOM 0 HA3 GLY A 26 8.576 2.792 10.886 1.00 12.34 H new ATOM 393 N TYR A 27 10.536 4.780 9.578 1.00 3.42 N ATOM 394 CA TYR A 27 10.745 5.825 8.583 1.00 64.13 C ATOM 395 C TYR A 27 11.260 5.235 7.274 1.00 64.45 C ATOM 396 O TYR A 27 10.742 5.534 6.197 1.00 5.15 O ATOM 397 CB TYR A 27 11.733 6.869 9.108 1.00 75.24 C ATOM 398 CG TYR A 27 11.775 8.133 8.279 1.00 63.54 C ATOM 399 CD1 TYR A 27 10.890 9.176 8.521 1.00 70.32 C ATOM 400 CD2 TYR A 27 12.700 8.283 7.253 1.00 41.23 C ATOM 401 CE1 TYR A 27 10.925 10.332 7.766 1.00 53.04 C ATOM 402 CE2 TYR A 27 12.743 9.436 6.493 1.00 1.45 C ATOM 403 CZ TYR A 27 11.853 10.458 6.754 1.00 64.25 C ATOM 404 OH TYR A 27 11.892 11.608 5.998 1.00 21.45 O ATOM 0 H TYR A 27 11.068 4.905 10.439 1.00 3.42 H new ATOM 0 HA TYR A 27 9.786 6.306 8.392 1.00 64.13 H new ATOM 0 HB2 TYR A 27 11.467 7.126 10.133 1.00 75.24 H new ATOM 0 HB3 TYR A 27 12.730 6.431 9.138 1.00 75.24 H new ATOM 0 HD1 TYR A 27 10.162 9.081 9.313 1.00 70.32 H new ATOM 0 HD2 TYR A 27 13.397 7.485 7.046 1.00 41.23 H new ATOM 0 HE1 TYR A 27 10.229 11.133 7.967 1.00 53.04 H new ATOM 0 HE2 TYR A 27 13.469 9.537 5.700 1.00 1.45 H new ATOM 0 HH TYR A 27 12.613 12.188 6.321 1.00 21.45 H new ATOM 414 N PHE A 28 12.284 4.393 7.374 1.00 71.11 N ATOM 415 CA PHE A 28 12.871 3.759 6.199 1.00 52.41 C ATOM 416 C PHE A 28 11.800 3.062 5.365 1.00 50.42 C ATOM 417 O PHE A 28 11.770 3.190 4.141 1.00 41.34 O ATOM 418 CB PHE A 28 13.943 2.751 6.619 1.00 52.44 C ATOM 419 CG PHE A 28 14.462 1.920 5.481 1.00 42.03 C ATOM 420 CD1 PHE A 28 13.836 0.735 5.129 1.00 24.23 C ATOM 421 CD2 PHE A 28 15.576 2.324 4.762 1.00 32.00 C ATOM 422 CE1 PHE A 28 14.313 -0.032 4.083 1.00 31.41 C ATOM 423 CE2 PHE A 28 16.057 1.561 3.714 1.00 14.15 C ATOM 424 CZ PHE A 28 15.424 0.382 3.374 1.00 34.20 C ATOM 0 H PHE A 28 12.724 4.134 8.257 1.00 71.11 H new ATOM 0 HA PHE A 28 13.332 4.536 5.590 1.00 52.41 H new ATOM 0 HB2 PHE A 28 14.775 3.287 7.076 1.00 52.44 H new ATOM 0 HB3 PHE A 28 13.531 2.091 7.382 1.00 52.44 H new ATOM 0 HD1 PHE A 28 12.966 0.407 5.678 1.00 24.23 H new ATOM 0 HD2 PHE A 28 16.074 3.246 5.023 1.00 32.00 H new ATOM 0 HE1 PHE A 28 13.817 -0.955 3.820 1.00 31.41 H new ATOM 0 HE2 PHE A 28 16.926 1.887 3.162 1.00 14.15 H new ATOM 0 HZ PHE A 28 15.797 -0.216 2.555 1.00 34.20 H new ATOM 434 N TYR A 29 10.923 2.325 6.036 1.00 20.54 N ATOM 435 CA TYR A 29 9.852 1.604 5.358 1.00 10.31 C ATOM 436 C TYR A 29 8.749 2.560 4.914 1.00 32.01 C ATOM 437 O TYR A 29 8.003 2.272 3.978 1.00 4.14 O ATOM 438 CB TYR A 29 9.271 0.528 6.277 1.00 12.41 C ATOM 439 CG TYR A 29 8.485 -0.535 5.543 1.00 2.14 C ATOM 440 CD1 TYR A 29 7.183 -0.297 5.121 1.00 41.43 C ATOM 441 CD2 TYR A 29 9.044 -1.778 5.274 1.00 43.24 C ATOM 442 CE1 TYR A 29 6.461 -1.265 4.451 1.00 61.24 C ATOM 443 CE2 TYR A 29 8.330 -2.752 4.603 1.00 43.22 C ATOM 444 CZ TYR A 29 7.039 -2.491 4.194 1.00 42.14 C ATOM 445 OH TYR A 29 6.324 -3.459 3.526 1.00 2.04 O ATOM 0 H TYR A 29 10.932 2.211 7.050 1.00 20.54 H new ATOM 0 HA TYR A 29 10.273 1.127 4.473 1.00 10.31 H new ATOM 0 HB2 TYR A 29 10.084 0.053 6.826 1.00 12.41 H new ATOM 0 HB3 TYR A 29 8.624 1.003 7.014 1.00 12.41 H new ATOM 0 HD1 TYR A 29 6.727 0.662 5.320 1.00 41.43 H new ATOM 0 HD2 TYR A 29 10.054 -1.986 5.595 1.00 43.24 H new ATOM 0 HE1 TYR A 29 5.450 -1.063 4.130 1.00 61.24 H new ATOM 0 HE2 TYR A 29 8.780 -3.712 4.400 1.00 43.22 H new ATOM 0 HH TYR A 29 6.876 -4.262 3.425 1.00 2.04 H new ATOM 455 N GLU A 30 8.653 3.699 5.593 1.00 35.33 N ATOM 456 CA GLU A 30 7.641 4.697 5.269 1.00 14.43 C ATOM 457 C GLU A 30 7.994 5.432 3.979 1.00 25.04 C ATOM 458 O GLU A 30 7.194 5.492 3.046 1.00 72.42 O ATOM 459 CB GLU A 30 7.496 5.700 6.416 1.00 34.55 C ATOM 460 CG GLU A 30 6.536 6.838 6.113 1.00 70.33 C ATOM 461 CD GLU A 30 5.998 7.498 7.367 1.00 32.34 C ATOM 462 OE1 GLU A 30 6.751 7.592 8.359 1.00 70.42 O ATOM 463 OE2 GLU A 30 4.823 7.921 7.357 1.00 34.41 O ATOM 0 H GLU A 30 9.263 3.953 6.370 1.00 35.33 H new ATOM 0 HA GLU A 30 6.692 4.180 5.125 1.00 14.43 H new ATOM 0 HB2 GLU A 30 7.152 5.173 7.306 1.00 34.55 H new ATOM 0 HB3 GLU A 30 8.476 6.116 6.650 1.00 34.55 H new ATOM 0 HG2 GLU A 30 7.045 7.585 5.504 1.00 70.33 H new ATOM 0 HG3 GLU A 30 5.703 6.458 5.521 1.00 70.33 H new ATOM 470 N CYS A 31 9.199 5.991 3.935 1.00 23.42 N ATOM 471 CA CYS A 31 9.661 6.723 2.762 1.00 72.52 C ATOM 472 C CYS A 31 9.759 5.801 1.550 1.00 71.24 C ATOM 473 O CYS A 31 9.623 6.242 0.408 1.00 63.31 O ATOM 474 CB CYS A 31 11.021 7.366 3.039 1.00 61.25 C ATOM 475 SG CYS A 31 12.298 6.194 3.600 1.00 74.43 S ATOM 0 H CYS A 31 9.874 5.951 4.699 1.00 23.42 H new ATOM 0 HA CYS A 31 8.935 7.506 2.543 1.00 72.52 H new ATOM 0 HB2 CYS A 31 11.369 7.859 2.131 1.00 61.25 H new ATOM 0 HB3 CYS A 31 10.897 8.141 3.795 1.00 61.25 H new ATOM 480 N CYS A 32 9.995 4.519 1.806 1.00 62.40 N ATOM 481 CA CYS A 32 10.112 3.533 0.738 1.00 52.54 C ATOM 482 C CYS A 32 8.798 3.402 -0.027 1.00 34.34 C ATOM 483 O CYS A 32 8.780 3.002 -1.191 1.00 64.23 O ATOM 484 CB CYS A 32 10.520 2.175 1.311 1.00 72.24 C ATOM 485 SG CYS A 32 12.316 1.874 1.303 1.00 24.30 S ATOM 0 H CYS A 32 10.109 4.138 2.745 1.00 62.40 H new ATOM 0 HA CYS A 32 10.882 3.873 0.046 1.00 52.54 H new ATOM 0 HB2 CYS A 32 10.154 2.100 2.335 1.00 72.24 H new ATOM 0 HB3 CYS A 32 10.028 1.389 0.739 1.00 72.24 H new ATOM 490 N THR A 33 7.697 3.741 0.637 1.00 12.20 N ATOM 491 CA THR A 33 6.378 3.660 0.022 1.00 40.40 C ATOM 492 C THR A 33 5.627 4.980 0.155 1.00 4.51 C ATOM 493 O THR A 33 4.402 5.023 0.043 1.00 63.00 O ATOM 494 CB THR A 33 5.533 2.537 0.651 1.00 73.32 C ATOM 495 OG1 THR A 33 5.119 2.914 1.969 1.00 72.03 O ATOM 496 CG2 THR A 33 6.321 1.237 0.714 1.00 2.20 C ATOM 0 H THR A 33 7.693 4.074 1.601 1.00 12.20 H new ATOM 0 HA THR A 33 6.535 3.439 -1.034 1.00 40.40 H new ATOM 0 HB THR A 33 4.654 2.381 0.026 1.00 73.32 H new ATOM 0 HG1 THR A 33 4.581 2.195 2.361 1.00 72.03 H new ATOM 0 HG21 THR A 33 5.703 0.459 1.162 1.00 2.20 H new ATOM 0 HG22 THR A 33 6.609 0.937 -0.294 1.00 2.20 H new ATOM 0 HG23 THR A 33 7.216 1.383 1.319 1.00 2.20 H new ATOM 504 N SER A 34 6.370 6.057 0.394 1.00 20.33 N ATOM 505 CA SER A 34 5.774 7.379 0.546 1.00 74.33 C ATOM 506 C SER A 34 6.540 8.417 -0.268 1.00 71.23 C ATOM 507 O SER A 34 7.616 8.864 0.130 1.00 32.41 O ATOM 508 CB SER A 34 5.751 7.785 2.020 1.00 3.44 C ATOM 509 OG SER A 34 4.960 6.891 2.784 1.00 4.31 O ATOM 0 H SER A 34 7.386 6.039 0.486 1.00 20.33 H new ATOM 0 HA SER A 34 4.751 7.334 0.173 1.00 74.33 H new ATOM 0 HB2 SER A 34 6.768 7.801 2.412 1.00 3.44 H new ATOM 0 HB3 SER A 34 5.357 8.797 2.115 1.00 3.44 H new ATOM 0 HG SER A 34 5.515 6.145 3.093 1.00 4.31 H new ATOM 515 N ASP A 35 5.978 8.796 -1.411 1.00 32.13 N ATOM 516 CA ASP A 35 6.606 9.782 -2.282 1.00 3.22 C ATOM 517 C ASP A 35 6.653 11.150 -1.609 1.00 2.44 C ATOM 518 O ASP A 35 7.616 11.900 -1.770 1.00 40.03 O ATOM 519 CB ASP A 35 5.850 9.878 -3.608 1.00 3.21 C ATOM 520 CG ASP A 35 4.440 10.406 -3.433 1.00 71.14 C ATOM 521 OD1 ASP A 35 3.622 9.712 -2.794 1.00 61.00 O ATOM 522 OD2 ASP A 35 4.153 11.512 -3.937 1.00 44.41 O ATOM 0 H ASP A 35 5.088 8.435 -1.756 1.00 32.13 H new ATOM 0 HA ASP A 35 7.628 9.458 -2.478 1.00 3.22 H new ATOM 0 HB2 ASP A 35 6.397 10.530 -4.289 1.00 3.21 H new ATOM 0 HB3 ASP A 35 5.811 8.893 -4.073 1.00 3.21 H new ATOM 527 N SER A 36 5.606 11.469 -0.854 1.00 43.32 N ATOM 528 CA SER A 36 5.526 12.749 -0.160 1.00 53.34 C ATOM 529 C SER A 36 6.538 12.814 0.980 1.00 74.04 C ATOM 530 O SER A 36 7.184 13.840 1.195 1.00 21.20 O ATOM 531 CB SER A 36 4.113 12.970 0.384 1.00 51.55 C ATOM 532 OG SER A 36 4.105 13.965 1.393 1.00 20.11 O ATOM 0 H SER A 36 4.802 10.859 -0.708 1.00 43.32 H new ATOM 0 HA SER A 36 5.760 13.537 -0.875 1.00 53.34 H new ATOM 0 HB2 SER A 36 3.449 13.266 -0.428 1.00 51.55 H new ATOM 0 HB3 SER A 36 3.725 12.035 0.788 1.00 51.55 H new ATOM 0 HG SER A 36 3.191 14.089 1.723 1.00 20.11 H new ATOM 538 N THR A 37 6.670 11.710 1.708 1.00 21.04 N ATOM 539 CA THR A 37 7.601 11.640 2.827 1.00 25.21 C ATOM 540 C THR A 37 9.041 11.807 2.355 1.00 3.22 C ATOM 541 O THR A 37 9.907 12.246 3.113 1.00 14.11 O ATOM 542 CB THR A 37 7.473 10.304 3.582 1.00 32.53 C ATOM 543 OG1 THR A 37 6.131 10.134 4.054 1.00 43.51 O ATOM 544 CG2 THR A 37 8.439 10.250 4.756 1.00 11.22 C ATOM 0 H THR A 37 6.144 10.852 1.543 1.00 21.04 H new ATOM 0 HA THR A 37 7.345 12.457 3.502 1.00 25.21 H new ATOM 0 HB THR A 37 7.720 9.498 2.892 1.00 32.53 H new ATOM 0 HG1 THR A 37 6.058 9.281 4.531 1.00 43.51 H new ATOM 0 HG21 THR A 37 8.330 9.297 5.274 1.00 11.22 H new ATOM 0 HG22 THR A 37 9.461 10.350 4.391 1.00 11.22 H new ATOM 0 HG23 THR A 37 8.219 11.065 5.446 1.00 11.22 H new ATOM 552 N PHE A 38 9.292 11.455 1.098 1.00 12.44 N ATOM 553 CA PHE A 38 10.628 11.567 0.525 1.00 21.32 C ATOM 554 C PHE A 38 11.045 13.029 0.396 1.00 34.14 C ATOM 555 O PHE A 38 12.216 13.370 0.559 1.00 25.32 O ATOM 556 CB PHE A 38 10.676 10.888 -0.845 1.00 43.24 C ATOM 557 CG PHE A 38 12.034 10.354 -1.202 1.00 71.04 C ATOM 558 CD1 PHE A 38 12.497 9.173 -0.645 1.00 73.12 C ATOM 559 CD2 PHE A 38 12.847 11.033 -2.095 1.00 4.31 C ATOM 560 CE1 PHE A 38 13.745 8.678 -0.972 1.00 4.32 C ATOM 561 CE2 PHE A 38 14.097 10.543 -2.426 1.00 13.34 C ATOM 562 CZ PHE A 38 14.547 9.365 -1.863 1.00 12.15 C ATOM 0 H PHE A 38 8.588 11.090 0.457 1.00 12.44 H new ATOM 0 HA PHE A 38 11.327 11.067 1.196 1.00 21.32 H new ATOM 0 HB2 PHE A 38 9.957 10.069 -0.861 1.00 43.24 H new ATOM 0 HB3 PHE A 38 10.363 11.602 -1.607 1.00 43.24 H new ATOM 0 HD1 PHE A 38 11.875 8.633 0.053 1.00 73.12 H new ATOM 0 HD2 PHE A 38 12.501 11.955 -2.538 1.00 4.31 H new ATOM 0 HE1 PHE A 38 14.093 7.755 -0.532 1.00 4.32 H new ATOM 0 HE2 PHE A 38 14.721 11.081 -3.124 1.00 13.34 H new ATOM 0 HZ PHE A 38 15.524 8.982 -2.119 1.00 12.15 H new ATOM 572 N LYS A 39 10.076 13.890 0.102 1.00 23.11 N ATOM 573 CA LYS A 39 10.340 15.316 -0.049 1.00 14.04 C ATOM 574 C LYS A 39 11.086 15.863 1.164 1.00 32.33 C ATOM 575 O LYS A 39 12.137 16.489 1.029 1.00 1.21 O ATOM 576 CB LYS A 39 9.028 16.080 -0.241 1.00 13.34 C ATOM 577 CG LYS A 39 8.440 15.940 -1.634 1.00 61.51 C ATOM 578 CD LYS A 39 7.110 16.665 -1.754 1.00 63.25 C ATOM 579 CE LYS A 39 7.302 18.172 -1.825 1.00 10.12 C ATOM 580 NZ LYS A 39 6.106 18.907 -1.327 1.00 4.12 N ATOM 0 H LYS A 39 9.101 13.625 -0.036 1.00 23.11 H new ATOM 0 HA LYS A 39 10.966 15.453 -0.931 1.00 14.04 H new ATOM 0 HB2 LYS A 39 8.300 15.724 0.489 1.00 13.34 H new ATOM 0 HB3 LYS A 39 9.199 17.136 -0.032 1.00 13.34 H new ATOM 0 HG2 LYS A 39 9.141 16.340 -2.367 1.00 61.51 H new ATOM 0 HG3 LYS A 39 8.302 14.884 -1.867 1.00 61.51 H new ATOM 0 HD2 LYS A 39 6.586 16.321 -2.646 1.00 63.25 H new ATOM 0 HD3 LYS A 39 6.481 16.417 -0.899 1.00 63.25 H new ATOM 0 HE2 LYS A 39 8.174 18.455 -1.236 1.00 10.12 H new ATOM 0 HE3 LYS A 39 7.505 18.464 -2.855 1.00 10.12 H new ATOM 0 HZ1 LYS A 39 6.276 19.931 -1.392 1.00 4.12 H new ATOM 0 HZ2 LYS A 39 5.279 18.656 -1.905 1.00 4.12 H new ATOM 0 HZ3 LYS A 39 5.927 18.648 -0.336 1.00 4.12 H new ATOM 594 N LYS A 40 10.537 15.621 2.350 1.00 74.43 N ATOM 595 CA LYS A 40 11.151 16.086 3.587 1.00 30.35 C ATOM 596 C LYS A 40 12.574 15.554 3.722 1.00 44.24 C ATOM 597 O LYS A 40 13.514 16.317 3.949 1.00 31.03 O ATOM 598 CB LYS A 40 10.316 15.646 4.792 1.00 14.41 C ATOM 599 CG LYS A 40 9.180 16.598 5.124 1.00 14.43 C ATOM 600 CD LYS A 40 8.125 16.611 4.031 1.00 73.13 C ATOM 601 CE LYS A 40 6.969 17.536 4.381 1.00 24.03 C ATOM 602 NZ LYS A 40 6.416 17.245 5.733 1.00 70.42 N ATOM 0 H LYS A 40 9.667 15.105 2.480 1.00 74.43 H new ATOM 0 HA LYS A 40 11.190 17.175 3.556 1.00 30.35 H new ATOM 0 HB2 LYS A 40 9.904 14.656 4.596 1.00 14.41 H new ATOM 0 HB3 LYS A 40 10.968 15.554 5.661 1.00 14.41 H new ATOM 0 HG2 LYS A 40 8.723 16.304 6.069 1.00 14.43 H new ATOM 0 HG3 LYS A 40 9.576 17.604 5.261 1.00 14.43 H new ATOM 0 HD2 LYS A 40 8.577 16.931 3.092 1.00 73.13 H new ATOM 0 HD3 LYS A 40 7.749 15.600 3.875 1.00 73.13 H new ATOM 0 HE2 LYS A 40 7.308 18.571 4.342 1.00 24.03 H new ATOM 0 HE3 LYS A 40 6.181 17.430 3.636 1.00 24.03 H new ATOM 0 HZ1 LYS A 40 5.490 17.706 5.836 1.00 70.42 H new ATOM 0 HZ2 LYS A 40 6.306 16.217 5.849 1.00 70.42 H new ATOM 0 HZ3 LYS A 40 7.066 17.608 6.459 1.00 70.42 H new ATOM 616 N CYS A 41 12.727 14.242 3.578 1.00 42.13 N ATOM 617 CA CYS A 41 14.036 13.608 3.682 1.00 51.24 C ATOM 618 C CYS A 41 15.022 14.231 2.697 1.00 13.02 C ATOM 619 O CYS A 41 16.181 14.470 3.033 1.00 22.11 O ATOM 620 CB CYS A 41 13.920 12.105 3.422 1.00 73.03 C ATOM 621 SG CYS A 41 15.521 11.244 3.309 1.00 61.11 S ATOM 0 H CYS A 41 11.960 13.597 3.389 1.00 42.13 H new ATOM 0 HA CYS A 41 14.410 13.767 4.693 1.00 51.24 H new ATOM 0 HB2 CYS A 41 13.332 11.653 4.221 1.00 73.03 H new ATOM 0 HB3 CYS A 41 13.369 11.949 2.494 1.00 73.03 H new ATOM 626 N GLN A 42 14.551 14.491 1.482 1.00 41.13 N ATOM 627 CA GLN A 42 15.391 15.086 0.449 1.00 62.51 C ATOM 628 C GLN A 42 16.031 16.378 0.945 1.00 52.33 C ATOM 629 O GLN A 42 17.173 16.687 0.605 1.00 41.30 O ATOM 630 CB GLN A 42 14.569 15.360 -0.812 1.00 1.15 C ATOM 631 CG GLN A 42 14.587 14.215 -1.811 1.00 32.31 C ATOM 632 CD GLN A 42 14.152 14.644 -3.198 1.00 70.13 C ATOM 633 OE1 GLN A 42 14.095 15.836 -3.502 1.00 74.35 O ATOM 634 NE2 GLN A 42 13.843 13.672 -4.049 1.00 52.41 N ATOM 0 H GLN A 42 13.593 14.299 1.189 1.00 41.13 H new ATOM 0 HA GLN A 42 16.185 14.378 0.209 1.00 62.51 H new ATOM 0 HB2 GLN A 42 13.537 15.565 -0.526 1.00 1.15 H new ATOM 0 HB3 GLN A 42 14.950 16.259 -1.296 1.00 1.15 H new ATOM 0 HG2 GLN A 42 15.593 13.799 -1.862 1.00 32.31 H new ATOM 0 HG3 GLN A 42 13.930 13.420 -1.458 1.00 32.31 H new ATOM 0 HE21 GLN A 42 13.905 12.697 -3.754 1.00 52.41 H new ATOM 0 HE22 GLN A 42 13.544 13.900 -4.997 1.00 52.41 H new ATOM 643 N ASP A 43 15.287 17.130 1.749 1.00 61.30 N ATOM 644 CA ASP A 43 15.782 18.389 2.292 1.00 12.34 C ATOM 645 C ASP A 43 16.863 18.142 3.339 1.00 23.05 C ATOM 646 O ASP A 43 17.836 18.892 3.432 1.00 13.44 O ATOM 647 CB ASP A 43 14.633 19.190 2.907 1.00 11.32 C ATOM 648 CG ASP A 43 14.981 20.655 3.089 1.00 34.33 C ATOM 649 OD1 ASP A 43 15.147 21.357 2.070 1.00 61.44 O ATOM 650 OD2 ASP A 43 15.085 21.099 4.251 1.00 3.14 O ATOM 0 H ASP A 43 14.339 16.889 2.039 1.00 61.30 H new ATOM 0 HA ASP A 43 16.218 18.962 1.474 1.00 12.34 H new ATOM 0 HB2 ASP A 43 13.753 19.105 2.270 1.00 11.32 H new ATOM 0 HB3 ASP A 43 14.370 18.759 3.873 1.00 11.32 H new ATOM 655 N LEU A 44 16.687 17.086 4.126 1.00 1.44 N ATOM 656 CA LEU A 44 17.648 16.740 5.168 1.00 14.14 C ATOM 657 C LEU A 44 19.002 16.383 4.564 1.00 74.41 C ATOM 658 O LEU A 44 20.033 16.927 4.959 1.00 24.14 O ATOM 659 CB LEU A 44 17.124 15.570 6.004 1.00 42.25 C ATOM 660 CG LEU A 44 15.662 15.659 6.441 1.00 12.22 C ATOM 661 CD1 LEU A 44 15.271 14.432 7.249 1.00 32.42 C ATOM 662 CD2 LEU A 44 15.422 16.928 7.246 1.00 4.22 C ATOM 0 H LEU A 44 15.888 16.455 4.063 1.00 1.44 H new ATOM 0 HA LEU A 44 17.777 17.610 5.812 1.00 14.14 H new ATOM 0 HB2 LEU A 44 17.256 14.652 5.431 1.00 42.25 H new ATOM 0 HB3 LEU A 44 17.744 15.480 6.896 1.00 42.25 H new ATOM 0 HG LEU A 44 15.038 15.695 5.548 1.00 12.22 H new ATOM 0 HD11 LEU A 44 14.227 14.513 7.551 1.00 32.42 H new ATOM 0 HD12 LEU A 44 15.404 13.538 6.640 1.00 32.42 H new ATOM 0 HD13 LEU A 44 15.901 14.364 8.136 1.00 32.42 H new ATOM 0 HD21 LEU A 44 14.376 16.975 7.549 1.00 4.22 H new ATOM 0 HD22 LEU A 44 16.056 16.922 8.132 1.00 4.22 H new ATOM 0 HD23 LEU A 44 15.662 17.798 6.634 1.00 4.22 H new ATOM 674 N LEU A 45 18.991 15.466 3.602 1.00 12.32 N ATOM 675 CA LEU A 45 20.218 15.037 2.940 1.00 1.34 C ATOM 676 C LEU A 45 20.858 16.193 2.177 1.00 31.24 C ATOM 677 O LEU A 45 22.070 16.213 1.963 1.00 43.22 O ATOM 678 CB LEU A 45 19.927 13.879 1.984 1.00 22.05 C ATOM 679 CG LEU A 45 19.245 12.656 2.599 1.00 10.54 C ATOM 680 CD1 LEU A 45 18.867 11.656 1.518 1.00 11.02 C ATOM 681 CD2 LEU A 45 20.149 12.007 3.637 1.00 32.01 C ATOM 0 H LEU A 45 18.146 15.006 3.263 1.00 12.32 H new ATOM 0 HA LEU A 45 20.917 14.701 3.706 1.00 1.34 H new ATOM 0 HB2 LEU A 45 19.299 14.251 1.175 1.00 22.05 H new ATOM 0 HB3 LEU A 45 20.868 13.559 1.536 1.00 22.05 H new ATOM 0 HG LEU A 45 18.332 12.984 3.096 1.00 10.54 H new ATOM 0 HD11 LEU A 45 18.383 10.793 1.974 1.00 11.02 H new ATOM 0 HD12 LEU A 45 18.182 12.125 0.812 1.00 11.02 H new ATOM 0 HD13 LEU A 45 19.765 11.332 0.992 1.00 11.02 H new ATOM 0 HD21 LEU A 45 19.648 11.139 4.064 1.00 32.01 H new ATOM 0 HD22 LEU A 45 21.079 11.693 3.164 1.00 32.01 H new ATOM 0 HD23 LEU A 45 20.369 12.724 4.428 1.00 32.01 H new ATOM 693 N HIS A 46 20.035 17.155 1.772 1.00 62.14 N ATOM 694 CA HIS A 46 20.521 18.316 1.035 1.00 43.11 C ATOM 695 C HIS A 46 21.124 19.348 1.983 1.00 11.14 C ATOM 696 O HIS A 46 20.402 20.125 2.610 1.00 24.32 O ATOM 697 CB HIS A 46 19.385 18.948 0.230 1.00 22.00 C ATOM 698 CG HIS A 46 19.773 20.223 -0.454 1.00 71.31 C ATOM 699 ND1 HIS A 46 19.834 21.437 0.196 1.00 0.30 N ATOM 700 CD2 HIS A 46 20.122 20.467 -1.739 1.00 1.33 C ATOM 701 CE1 HIS A 46 20.202 22.374 -0.660 1.00 4.04 C ATOM 702 NE2 HIS A 46 20.384 21.811 -1.841 1.00 11.43 N ATOM 0 H HIS A 46 19.029 17.154 1.942 1.00 62.14 H new ATOM 0 HA HIS A 46 21.299 17.980 0.349 1.00 43.11 H new ATOM 0 HB2 HIS A 46 19.040 18.234 -0.518 1.00 22.00 H new ATOM 0 HB3 HIS A 46 18.544 19.144 0.895 1.00 22.00 H new ATOM 0 HD1 HIS A 46 19.627 21.588 1.183 1.00 0.30 H new ATOM 0 HD2 HIS A 46 20.183 19.740 -2.535 1.00 1.33 H new ATOM 0 HE1 HIS A 46 20.332 23.422 -0.433 1.00 4.04 H new TER 710 HIS A 46