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 34 SER OG : rot -103:sc= -0.202 USER MOD Set 1.2: A 37 THR OG1 : rot 98:sc= 1.21 USER MOD Single : A 1 ALA N :NH3+ 174:sc= 0 (180deg=-0.0189) USER MOD Single : A 3 ASN : amide:sc= 0 X(o=0,f=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) USER MOD Single : A 8 SER OG : rot -170:sc= -2.03 USER MOD Single : A 17 GLN : amide:sc= 0.736 K(o=0.74,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= -1.41 USER MOD Single : A 27 TYR OH : rot 100:sc= -0.699 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot -17:sc= 0.0133 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.148) USER MOD Single : A 42 GLN : amide:sc= -0.0329 K(o=-0.033,f=-0.98) USER MOD Single : A 46 HIS : no HD1:sc= -0.0243 K(o=-0.024,f=-0.86) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 0.979 1.099 -0.136 1.00 12.21 N ATOM 2 CA ALA A 1 2.120 0.462 0.509 1.00 44.50 C ATOM 3 C ALA A 1 2.992 -0.264 -0.510 1.00 51.21 C ATOM 4 O ALA A 1 3.412 -1.399 -0.285 1.00 72.00 O ATOM 5 CB ALA A 1 1.648 -0.503 1.586 1.00 73.24 C ATOM 0 H1 ALA A 1 0.349 1.499 0.589 1.00 12.21 H new ATOM 0 H2 ALA A 1 1.314 1.860 -0.761 1.00 12.21 H new ATOM 0 H3 ALA A 1 0.459 0.394 -0.696 1.00 12.21 H new ATOM 0 HA ALA A 1 2.723 1.241 0.975 1.00 44.50 H new ATOM 0 HB1 ALA A 1 2.511 -0.971 2.059 1.00 73.24 H new ATOM 0 HB2 ALA A 1 1.074 0.041 2.336 1.00 73.24 H new ATOM 0 HB3 ALA A 1 1.020 -1.272 1.136 1.00 73.24 H new ATOM 11 N ASP A 2 3.259 0.397 -1.631 1.00 3.43 N ATOM 12 CA ASP A 2 4.081 -0.185 -2.685 1.00 25.42 C ATOM 13 C ASP A 2 5.565 0.023 -2.395 1.00 54.11 C ATOM 14 O ASP A 2 6.012 1.148 -2.177 1.00 43.04 O ATOM 15 CB ASP A 2 3.723 0.428 -4.039 1.00 55.01 C ATOM 16 CG ASP A 2 2.305 0.101 -4.465 1.00 71.24 C ATOM 17 OD1 ASP A 2 2.102 -0.968 -5.078 1.00 51.01 O ATOM 18 OD2 ASP A 2 1.399 0.914 -4.187 1.00 34.10 O ATOM 0 H ASP A 2 2.918 1.337 -1.833 1.00 3.43 H new ATOM 0 HA ASP A 2 3.882 -1.256 -2.716 1.00 25.42 H new ATOM 0 HB2 ASP A 2 3.844 1.510 -3.988 1.00 55.01 H new ATOM 0 HB3 ASP A 2 4.419 0.065 -4.795 1.00 55.01 H new ATOM 23 N ASN A 3 6.321 -1.070 -2.393 1.00 43.41 N ATOM 24 CA ASN A 3 7.754 -1.007 -2.128 1.00 41.44 C ATOM 25 C ASN A 3 8.511 -0.490 -3.349 1.00 34.35 C ATOM 26 O ASN A 3 8.538 -1.137 -4.396 1.00 20.23 O ATOM 27 CB ASN A 3 8.282 -2.387 -1.734 1.00 21.34 C ATOM 28 CG ASN A 3 8.244 -2.614 -0.235 1.00 31.04 C ATOM 29 OD1 ASN A 3 7.367 -3.310 0.277 1.00 54.00 O ATOM 30 ND2 ASN A 3 9.198 -2.025 0.477 1.00 30.41 N ATOM 0 H ASN A 3 5.966 -2.009 -2.572 1.00 43.41 H new ATOM 0 HA ASN A 3 7.915 -0.314 -1.302 1.00 41.44 H new ATOM 0 HB2 ASN A 3 7.689 -3.155 -2.230 1.00 21.34 H new ATOM 0 HB3 ASN A 3 9.307 -2.496 -2.089 1.00 21.34 H new ATOM 0 HD21 ASN A 3 9.224 -2.141 1.490 1.00 30.41 H new ATOM 0 HD22 ASN A 3 9.905 -1.457 0.011 1.00 30.41 H new ATOM 37 N LYS A 4 9.125 0.679 -3.206 1.00 14.42 N ATOM 38 CA LYS A 4 9.884 1.283 -4.294 1.00 52.43 C ATOM 39 C LYS A 4 11.370 0.966 -4.163 1.00 31.03 C ATOM 40 O LYS A 4 12.058 0.743 -5.159 1.00 42.32 O ATOM 41 CB LYS A 4 9.675 2.799 -4.310 1.00 15.34 C ATOM 42 CG LYS A 4 8.217 3.213 -4.203 1.00 1.32 C ATOM 43 CD LYS A 4 7.421 2.770 -5.419 1.00 0.40 C ATOM 44 CE LYS A 4 7.471 3.811 -6.527 1.00 41.01 C ATOM 45 NZ LYS A 4 6.359 3.637 -7.502 1.00 50.01 N ATOM 0 H LYS A 4 9.112 1.228 -2.346 1.00 14.42 H new ATOM 0 HA LYS A 4 9.522 0.863 -5.232 1.00 52.43 H new ATOM 0 HB2 LYS A 4 10.232 3.243 -3.485 1.00 15.34 H new ATOM 0 HB3 LYS A 4 10.093 3.205 -5.231 1.00 15.34 H new ATOM 0 HG2 LYS A 4 7.780 2.780 -3.303 1.00 1.32 H new ATOM 0 HG3 LYS A 4 8.152 4.296 -4.099 1.00 1.32 H new ATOM 0 HD2 LYS A 4 7.816 1.824 -5.789 1.00 0.40 H new ATOM 0 HD3 LYS A 4 6.385 2.592 -5.132 1.00 0.40 H new ATOM 0 HE2 LYS A 4 7.419 4.809 -6.091 1.00 41.01 H new ATOM 0 HE3 LYS A 4 8.426 3.741 -7.048 1.00 41.01 H new ATOM 0 HZ1 LYS A 4 6.428 4.365 -8.241 1.00 50.01 H new ATOM 0 HZ2 LYS A 4 6.423 2.695 -7.937 1.00 50.01 H new ATOM 0 HZ3 LYS A 4 5.448 3.729 -7.009 1.00 50.01 H new ATOM 59 N CYS A 5 11.859 0.945 -2.927 1.00 52.53 N ATOM 60 CA CYS A 5 13.263 0.654 -2.665 1.00 11.23 C ATOM 61 C CYS A 5 13.659 -0.695 -3.258 1.00 52.32 C ATOM 62 O CYS A 5 14.828 -0.932 -3.558 1.00 23.31 O ATOM 63 CB CYS A 5 13.534 0.661 -1.159 1.00 32.41 C ATOM 64 SG CYS A 5 13.588 2.325 -0.420 1.00 62.12 S ATOM 0 H CYS A 5 11.303 1.126 -2.091 1.00 52.53 H new ATOM 0 HA CYS A 5 13.864 1.430 -3.139 1.00 11.23 H new ATOM 0 HB2 CYS A 5 12.760 0.078 -0.659 1.00 32.41 H new ATOM 0 HB3 CYS A 5 14.483 0.160 -0.969 1.00 32.41 H new ATOM 69 N GLU A 6 12.675 -1.573 -3.425 1.00 23.43 N ATOM 70 CA GLU A 6 12.922 -2.898 -3.982 1.00 34.33 C ATOM 71 C GLU A 6 13.537 -2.797 -5.374 1.00 61.14 C ATOM 72 O GLU A 6 14.262 -3.690 -5.810 1.00 64.12 O ATOM 73 CB GLU A 6 11.620 -3.700 -4.045 1.00 13.35 C ATOM 74 CG GLU A 6 11.831 -5.204 -4.061 1.00 23.31 C ATOM 75 CD GLU A 6 11.986 -5.756 -5.465 1.00 31.43 C ATOM 76 OE1 GLU A 6 11.045 -5.599 -6.270 1.00 74.23 O ATOM 77 OE2 GLU A 6 13.047 -6.345 -5.758 1.00 22.44 O ATOM 0 H GLU A 6 11.701 -1.391 -3.183 1.00 23.43 H new ATOM 0 HA GLU A 6 13.627 -3.413 -3.329 1.00 34.33 H new ATOM 0 HB2 GLU A 6 11.000 -3.438 -3.188 1.00 13.35 H new ATOM 0 HB3 GLU A 6 11.067 -3.410 -4.939 1.00 13.35 H new ATOM 0 HG2 GLU A 6 12.719 -5.449 -3.478 1.00 23.31 H new ATOM 0 HG3 GLU A 6 10.986 -5.691 -3.574 1.00 23.31 H new ATOM 84 N ASN A 7 13.241 -1.702 -6.068 1.00 20.44 N ATOM 85 CA ASN A 7 13.764 -1.484 -7.412 1.00 32.15 C ATOM 86 C ASN A 7 14.670 -0.257 -7.450 1.00 73.11 C ATOM 87 O ASN A 7 15.553 -0.152 -8.301 1.00 0.51 O ATOM 88 CB ASN A 7 12.614 -1.315 -8.407 1.00 44.21 C ATOM 89 CG ASN A 7 11.905 -2.623 -8.699 1.00 62.03 C ATOM 90 OD1 ASN A 7 12.399 -3.453 -9.463 1.00 42.42 O ATOM 91 ND2 ASN A 7 10.740 -2.813 -8.091 1.00 22.00 N ATOM 0 H ASN A 7 12.642 -0.952 -5.722 1.00 20.44 H new ATOM 0 HA ASN A 7 14.353 -2.357 -7.693 1.00 32.15 H new ATOM 0 HB2 ASN A 7 11.897 -0.597 -8.010 1.00 44.21 H new ATOM 0 HB3 ASN A 7 13.000 -0.899 -9.337 1.00 44.21 H new ATOM 0 HD21 ASN A 7 10.217 -3.674 -8.249 1.00 22.00 H new ATOM 0 HD22 ASN A 7 10.368 -2.098 -7.466 1.00 22.00 H new ATOM 98 N SER A 8 14.444 0.668 -6.522 1.00 62.44 N ATOM 99 CA SER A 8 15.238 1.889 -6.452 1.00 14.02 C ATOM 100 C SER A 8 16.348 1.757 -5.413 1.00 74.45 C ATOM 101 O SER A 8 16.105 1.865 -4.211 1.00 31.23 O ATOM 102 CB SER A 8 14.345 3.084 -6.111 1.00 34.52 C ATOM 103 OG SER A 8 13.611 2.849 -4.921 1.00 72.55 O ATOM 0 H SER A 8 13.718 0.595 -5.809 1.00 62.44 H new ATOM 0 HA SER A 8 15.695 2.052 -7.428 1.00 14.02 H new ATOM 0 HB2 SER A 8 14.958 3.978 -5.994 1.00 34.52 H new ATOM 0 HB3 SER A 8 13.657 3.275 -6.935 1.00 34.52 H new ATOM 0 HG SER A 8 12.936 3.551 -4.809 1.00 72.55 H new ATOM 109 N LEU A 9 17.566 1.522 -5.887 1.00 24.34 N ATOM 110 CA LEU A 9 18.716 1.374 -5.000 1.00 52.15 C ATOM 111 C LEU A 9 19.066 2.702 -4.338 1.00 4.44 C ATOM 112 O LEU A 9 19.477 2.739 -3.178 1.00 1.14 O ATOM 113 CB LEU A 9 19.921 0.846 -5.780 1.00 44.32 C ATOM 114 CG LEU A 9 20.642 1.860 -6.670 1.00 13.34 C ATOM 115 CD1 LEU A 9 21.767 2.538 -5.903 1.00 51.22 C ATOM 116 CD2 LEU A 9 21.179 1.184 -7.922 1.00 61.04 C ATOM 0 H LEU A 9 17.784 1.430 -6.879 1.00 24.34 H new ATOM 0 HA LEU A 9 18.454 0.659 -4.221 1.00 52.15 H new ATOM 0 HB2 LEU A 9 20.640 0.442 -5.068 1.00 44.32 H new ATOM 0 HB3 LEU A 9 19.589 0.016 -6.404 1.00 44.32 H new ATOM 0 HG LEU A 9 19.925 2.623 -6.973 1.00 13.34 H new ATOM 0 HD11 LEU A 9 22.269 3.256 -6.552 1.00 51.22 H new ATOM 0 HD12 LEU A 9 21.356 3.057 -5.037 1.00 51.22 H new ATOM 0 HD13 LEU A 9 22.484 1.788 -5.570 1.00 51.22 H new ATOM 0 HD21 LEU A 9 21.689 1.921 -8.543 1.00 61.04 H new ATOM 0 HD22 LEU A 9 21.881 0.400 -7.639 1.00 61.04 H new ATOM 0 HD23 LEU A 9 20.353 0.747 -8.482 1.00 61.04 H new ATOM 128 N ARG A 10 18.899 3.791 -5.081 1.00 45.12 N ATOM 129 CA ARG A 10 19.197 5.122 -4.565 1.00 63.22 C ATOM 130 C ARG A 10 18.228 5.502 -3.450 1.00 54.12 C ATOM 131 O ARG A 10 18.602 6.181 -2.494 1.00 35.14 O ATOM 132 CB ARG A 10 19.128 6.156 -5.691 1.00 21.34 C ATOM 133 CG ARG A 10 20.465 6.408 -6.369 1.00 33.10 C ATOM 134 CD ARG A 10 20.282 7.019 -7.750 1.00 22.34 C ATOM 135 NE ARG A 10 19.945 6.012 -8.753 1.00 42.50 N ATOM 136 CZ ARG A 10 20.057 6.213 -10.061 1.00 50.14 C ATOM 137 NH1 ARG A 10 20.495 7.377 -10.522 1.00 30.31 N ATOM 138 NH2 ARG A 10 19.731 5.248 -10.912 1.00 53.50 N ATOM 0 H ARG A 10 18.559 3.778 -6.043 1.00 45.12 H new ATOM 0 HA ARG A 10 20.207 5.108 -4.156 1.00 63.22 H new ATOM 0 HB2 ARG A 10 18.409 5.820 -6.438 1.00 21.34 H new ATOM 0 HB3 ARG A 10 18.752 7.096 -5.287 1.00 21.34 H new ATOM 0 HG2 ARG A 10 21.067 7.074 -5.752 1.00 33.10 H new ATOM 0 HG3 ARG A 10 21.014 5.470 -6.455 1.00 33.10 H new ATOM 0 HD2 ARG A 10 19.494 7.771 -7.712 1.00 22.34 H new ATOM 0 HD3 ARG A 10 21.198 7.531 -8.044 1.00 22.34 H new ATOM 0 HE ARG A 10 19.605 5.106 -8.431 1.00 42.50 H new ATOM 0 HH11 ARG A 10 20.747 8.121 -9.871 1.00 30.31 H new ATOM 0 HH12 ARG A 10 20.580 7.528 -11.527 1.00 30.31 H new ATOM 0 HH21 ARG A 10 19.394 4.351 -10.562 1.00 53.50 H new ATOM 0 HH22 ARG A 10 19.817 5.403 -11.916 1.00 53.50 H new ATOM 152 N ARG A 11 16.981 5.061 -3.581 1.00 71.50 N ATOM 153 CA ARG A 11 15.957 5.356 -2.586 1.00 3.01 C ATOM 154 C ARG A 11 16.320 4.746 -1.235 1.00 70.21 C ATOM 155 O ARG A 11 16.184 5.391 -0.196 1.00 62.30 O ATOM 156 CB ARG A 11 14.598 4.827 -3.048 1.00 64.12 C ATOM 157 CG ARG A 11 13.444 5.248 -2.153 1.00 64.40 C ATOM 158 CD ARG A 11 12.996 6.669 -2.453 1.00 44.50 C ATOM 159 NE ARG A 11 12.069 6.725 -3.580 1.00 34.14 N ATOM 160 CZ ARG A 11 10.783 6.401 -3.490 1.00 5.01 C ATOM 161 NH1 ARG A 11 10.276 6.001 -2.332 1.00 4.31 N ATOM 162 NH2 ARG A 11 10.003 6.477 -4.560 1.00 15.31 N ATOM 0 H ARG A 11 16.655 4.498 -4.367 1.00 71.50 H new ATOM 0 HA ARG A 11 15.898 6.438 -2.473 1.00 3.01 H new ATOM 0 HB2 ARG A 11 14.407 5.178 -4.062 1.00 64.12 H new ATOM 0 HB3 ARG A 11 14.636 3.738 -3.089 1.00 64.12 H new ATOM 0 HG2 ARG A 11 12.606 4.564 -2.292 1.00 64.40 H new ATOM 0 HG3 ARG A 11 13.746 5.174 -1.108 1.00 64.40 H new ATOM 0 HD2 ARG A 11 12.518 7.092 -1.570 1.00 44.50 H new ATOM 0 HD3 ARG A 11 13.868 7.286 -2.670 1.00 44.50 H new ATOM 0 HE ARG A 11 12.428 7.029 -4.485 1.00 34.14 H new ATOM 0 HH11 ARG A 11 10.873 5.941 -1.507 1.00 4.31 H new ATOM 0 HH12 ARG A 11 9.289 5.753 -2.266 1.00 4.31 H new ATOM 0 HH21 ARG A 11 10.390 6.784 -5.452 1.00 15.31 H new ATOM 0 HH22 ARG A 11 9.016 6.228 -4.490 1.00 15.31 H new ATOM 176 N GLU A 12 16.781 3.499 -1.259 1.00 41.23 N ATOM 177 CA GLU A 12 17.162 2.802 -0.036 1.00 54.42 C ATOM 178 C GLU A 12 18.331 3.504 0.649 1.00 53.44 C ATOM 179 O GLU A 12 18.269 3.818 1.838 1.00 43.43 O ATOM 180 CB GLU A 12 17.534 1.351 -0.345 1.00 20.33 C ATOM 181 CG GLU A 12 18.160 0.620 0.831 1.00 34.33 C ATOM 182 CD GLU A 12 18.015 -0.886 0.726 1.00 65.13 C ATOM 183 OE1 GLU A 12 18.229 -1.426 -0.380 1.00 44.21 O ATOM 184 OE2 GLU A 12 17.689 -1.525 1.748 1.00 53.51 O ATOM 0 H GLU A 12 16.900 2.951 -2.111 1.00 41.23 H new ATOM 0 HA GLU A 12 16.307 2.814 0.640 1.00 54.42 H new ATOM 0 HB2 GLU A 12 16.639 0.815 -0.661 1.00 20.33 H new ATOM 0 HB3 GLU A 12 18.229 1.334 -1.185 1.00 20.33 H new ATOM 0 HG2 GLU A 12 19.218 0.876 0.892 1.00 34.33 H new ATOM 0 HG3 GLU A 12 17.696 0.962 1.756 1.00 34.33 H new ATOM 191 N ILE A 13 19.394 3.746 -0.110 1.00 43.41 N ATOM 192 CA ILE A 13 20.577 4.411 0.423 1.00 51.21 C ATOM 193 C ILE A 13 20.220 5.761 1.035 1.00 54.52 C ATOM 194 O ILE A 13 20.758 6.146 2.072 1.00 11.05 O ATOM 195 CB ILE A 13 21.644 4.621 -0.667 1.00 63.34 C ATOM 196 CG1 ILE A 13 22.051 3.278 -1.278 1.00 4.10 C ATOM 197 CG2 ILE A 13 22.857 5.336 -0.091 1.00 20.02 C ATOM 198 CD1 ILE A 13 22.775 3.410 -2.600 1.00 75.00 C ATOM 0 H ILE A 13 19.461 3.492 -1.096 1.00 43.41 H new ATOM 0 HA ILE A 13 20.983 3.760 1.197 1.00 51.21 H new ATOM 0 HB ILE A 13 21.220 5.244 -1.454 1.00 63.34 H new ATOM 0 HG12 ILE A 13 22.691 2.747 -0.574 1.00 4.10 H new ATOM 0 HG13 ILE A 13 21.159 2.668 -1.421 1.00 4.10 H new ATOM 0 HG21 ILE A 13 23.602 5.477 -0.874 1.00 20.02 H new ATOM 0 HG22 ILE A 13 22.555 6.307 0.301 1.00 20.02 H new ATOM 0 HG23 ILE A 13 23.285 4.737 0.713 1.00 20.02 H new ATOM 0 HD11 ILE A 13 23.033 2.419 -2.974 1.00 75.00 H new ATOM 0 HD12 ILE A 13 22.129 3.913 -3.320 1.00 75.00 H new ATOM 0 HD13 ILE A 13 23.685 3.993 -2.460 1.00 75.00 H new ATOM 210 N ALA A 14 19.306 6.476 0.386 1.00 45.25 N ATOM 211 CA ALA A 14 18.874 7.782 0.868 1.00 71.03 C ATOM 212 C ALA A 14 18.047 7.650 2.142 1.00 3.34 C ATOM 213 O ALA A 14 18.328 8.304 3.147 1.00 4.22 O ATOM 214 CB ALA A 14 18.077 8.504 -0.208 1.00 53.33 C ATOM 0 H ALA A 14 18.851 6.172 -0.475 1.00 45.25 H new ATOM 0 HA ALA A 14 19.763 8.368 1.102 1.00 71.03 H new ATOM 0 HB1 ALA A 14 17.761 9.478 0.165 1.00 53.33 H new ATOM 0 HB2 ALA A 14 18.699 8.639 -1.093 1.00 53.33 H new ATOM 0 HB3 ALA A 14 17.199 7.913 -0.469 1.00 53.33 H new ATOM 220 N CYS A 15 17.026 6.801 2.095 1.00 42.42 N ATOM 221 CA CYS A 15 16.157 6.584 3.245 1.00 2.31 C ATOM 222 C CYS A 15 16.957 6.082 4.444 1.00 71.13 C ATOM 223 O CYS A 15 16.696 6.466 5.583 1.00 52.42 O ATOM 224 CB CYS A 15 15.056 5.581 2.897 1.00 54.45 C ATOM 225 SG CYS A 15 13.528 6.345 2.264 1.00 14.41 S ATOM 0 H CYS A 15 16.780 6.251 1.272 1.00 42.42 H new ATOM 0 HA CYS A 15 15.700 7.538 3.509 1.00 2.31 H new ATOM 0 HB2 CYS A 15 15.437 4.884 2.151 1.00 54.45 H new ATOM 0 HB3 CYS A 15 14.817 4.997 3.786 1.00 54.45 H new ATOM 230 N GLY A 16 17.933 5.220 4.177 1.00 25.44 N ATOM 231 CA GLY A 16 18.757 4.679 5.243 1.00 35.42 C ATOM 232 C GLY A 16 19.371 5.762 6.108 1.00 70.52 C ATOM 233 O GLY A 16 19.388 5.650 7.333 1.00 3.03 O ATOM 0 H GLY A 16 18.168 4.886 3.242 1.00 25.44 H new ATOM 0 HA2 GLY A 16 18.153 4.020 5.866 1.00 35.42 H new ATOM 0 HA3 GLY A 16 19.551 4.070 4.811 1.00 35.42 H new ATOM 237 N GLN A 17 19.878 6.811 5.468 1.00 34.34 N ATOM 238 CA GLN A 17 20.498 7.917 6.188 1.00 22.30 C ATOM 239 C GLN A 17 19.475 8.645 7.054 1.00 43.04 C ATOM 240 O GLN A 17 19.674 8.816 8.257 1.00 42.53 O ATOM 241 CB GLN A 17 21.141 8.896 5.204 1.00 2.05 C ATOM 242 CG GLN A 17 22.165 8.250 4.285 1.00 51.34 C ATOM 243 CD GLN A 17 22.503 9.117 3.088 1.00 53.23 C ATOM 244 OE1 GLN A 17 22.949 10.255 3.237 1.00 63.01 O ATOM 245 NE2 GLN A 17 22.291 8.583 1.891 1.00 62.43 N ATOM 0 H GLN A 17 19.872 6.918 4.454 1.00 34.34 H new ATOM 0 HA GLN A 17 21.270 7.507 6.839 1.00 22.30 H new ATOM 0 HB2 GLN A 17 20.360 9.355 4.598 1.00 2.05 H new ATOM 0 HB3 GLN A 17 21.622 9.698 5.764 1.00 2.05 H new ATOM 0 HG2 GLN A 17 23.075 8.044 4.849 1.00 51.34 H new ATOM 0 HG3 GLN A 17 21.782 7.291 3.937 1.00 51.34 H new ATOM 0 HE21 GLN A 17 21.920 7.636 1.813 1.00 62.43 H new ATOM 0 HE22 GLN A 17 22.499 9.120 1.049 1.00 62.43 H new ATOM 254 N CYS A 18 18.380 9.072 6.434 1.00 43.31 N ATOM 255 CA CYS A 18 17.326 9.783 7.147 1.00 52.23 C ATOM 256 C CYS A 18 16.762 8.928 8.278 1.00 74.04 C ATOM 257 O CYS A 18 16.335 9.447 9.309 1.00 2.40 O ATOM 258 CB CYS A 18 16.205 10.177 6.182 1.00 22.52 C ATOM 259 SG CYS A 18 16.420 11.818 5.423 1.00 50.42 S ATOM 0 H CYS A 18 18.200 8.938 5.439 1.00 43.31 H new ATOM 0 HA CYS A 18 17.758 10.686 7.579 1.00 52.23 H new ATOM 0 HB2 CYS A 18 16.141 9.429 5.392 1.00 22.52 H new ATOM 0 HB3 CYS A 18 15.256 10.158 6.717 1.00 22.52 H new ATOM 264 N ARG A 19 16.763 7.614 8.076 1.00 50.42 N ATOM 265 CA ARG A 19 16.251 6.687 9.077 1.00 12.04 C ATOM 266 C ARG A 19 16.984 6.860 10.404 1.00 3.12 C ATOM 267 O ARG A 19 16.387 6.748 11.475 1.00 74.14 O ATOM 268 CB ARG A 19 16.393 5.245 8.588 1.00 23.41 C ATOM 269 CG ARG A 19 15.901 4.211 9.587 1.00 35.15 C ATOM 270 CD ARG A 19 16.278 2.801 9.162 1.00 32.40 C ATOM 271 NE ARG A 19 17.341 2.244 9.994 1.00 63.01 N ATOM 272 CZ ARG A 19 17.664 0.955 10.010 1.00 53.43 C ATOM 273 NH1 ARG A 19 17.009 0.095 9.243 1.00 55.25 N ATOM 274 NH2 ARG A 19 18.644 0.525 10.794 1.00 51.12 N ATOM 0 H ARG A 19 17.113 7.168 7.228 1.00 50.42 H new ATOM 0 HA ARG A 19 15.195 6.908 9.233 1.00 12.04 H new ATOM 0 HB2 ARG A 19 15.839 5.130 7.657 1.00 23.41 H new ATOM 0 HB3 ARG A 19 17.441 5.049 8.362 1.00 23.41 H new ATOM 0 HG2 ARG A 19 16.325 4.422 10.569 1.00 35.15 H new ATOM 0 HG3 ARG A 19 14.818 4.285 9.685 1.00 35.15 H new ATOM 0 HD2 ARG A 19 15.399 2.158 9.218 1.00 32.40 H new ATOM 0 HD3 ARG A 19 16.600 2.810 8.121 1.00 32.40 H new ATOM 0 HE ARG A 19 17.865 2.879 10.596 1.00 63.01 H new ATOM 0 HH11 ARG A 19 16.255 0.422 8.639 1.00 55.25 H new ATOM 0 HH12 ARG A 19 17.259 -0.894 9.257 1.00 55.25 H new ATOM 0 HH21 ARG A 19 19.150 1.184 11.385 1.00 51.12 H new ATOM 0 HH22 ARG A 19 18.891 -0.465 10.805 1.00 51.12 H new ATOM 288 N ASP A 20 18.282 7.133 10.325 1.00 11.44 N ATOM 289 CA ASP A 20 19.097 7.323 11.520 1.00 63.44 C ATOM 290 C ASP A 20 18.952 8.743 12.058 1.00 73.43 C ATOM 291 O ASP A 20 18.597 8.945 13.219 1.00 22.23 O ATOM 292 CB ASP A 20 20.566 7.029 11.212 1.00 63.41 C ATOM 293 CG ASP A 20 21.446 7.124 12.443 1.00 60.31 C ATOM 294 OD1 ASP A 20 21.231 6.335 13.387 1.00 5.42 O ATOM 295 OD2 ASP A 20 22.348 7.987 12.463 1.00 45.05 O ATOM 0 H ASP A 20 18.792 7.228 9.447 1.00 11.44 H new ATOM 0 HA ASP A 20 18.747 6.628 12.283 1.00 63.44 H new ATOM 0 HB2 ASP A 20 20.652 6.030 10.784 1.00 63.41 H new ATOM 0 HB3 ASP A 20 20.924 7.731 10.458 1.00 63.41 H new ATOM 300 N LYS A 21 19.229 9.724 11.206 1.00 74.13 N ATOM 301 CA LYS A 21 19.129 11.126 11.594 1.00 73.30 C ATOM 302 C LYS A 21 17.748 11.436 12.164 1.00 61.53 C ATOM 303 O LYS A 21 17.622 11.881 13.305 1.00 71.35 O ATOM 304 CB LYS A 21 19.411 12.030 10.392 1.00 0.43 C ATOM 305 CG LYS A 21 20.787 11.821 9.783 1.00 14.23 C ATOM 306 CD LYS A 21 21.850 12.616 10.523 1.00 64.55 C ATOM 307 CE LYS A 21 23.118 12.755 9.694 1.00 63.20 C ATOM 308 NZ LYS A 21 23.998 11.560 9.822 1.00 44.42 N ATOM 0 H LYS A 21 19.525 9.574 10.241 1.00 74.13 H new ATOM 0 HA LYS A 21 19.873 11.317 12.367 1.00 73.30 H new ATOM 0 HB2 LYS A 21 18.654 11.851 9.628 1.00 0.43 H new ATOM 0 HB3 LYS A 21 19.314 13.071 10.700 1.00 0.43 H new ATOM 0 HG2 LYS A 21 21.040 10.761 9.809 1.00 14.23 H new ATOM 0 HG3 LYS A 21 20.771 12.120 8.735 1.00 14.23 H new ATOM 0 HD2 LYS A 21 21.463 13.605 10.767 1.00 64.55 H new ATOM 0 HD3 LYS A 21 22.083 12.124 11.467 1.00 64.55 H new ATOM 0 HE2 LYS A 21 22.853 12.900 8.647 1.00 63.20 H new ATOM 0 HE3 LYS A 21 23.664 13.644 10.011 1.00 63.20 H new ATOM 0 HZ1 LYS A 21 24.851 11.693 9.242 1.00 44.42 H new ATOM 0 HZ2 LYS A 21 24.272 11.435 10.818 1.00 44.42 H new ATOM 0 HZ3 LYS A 21 23.486 10.716 9.495 1.00 44.42 H new ATOM 322 N VAL A 22 16.715 11.196 11.363 1.00 72.15 N ATOM 323 CA VAL A 22 15.343 11.447 11.788 1.00 21.11 C ATOM 324 C VAL A 22 15.024 10.703 13.080 1.00 13.10 C ATOM 325 O VAL A 22 14.145 11.108 13.842 1.00 25.10 O ATOM 326 CB VAL A 22 14.333 11.027 10.704 1.00 62.23 C ATOM 327 CG1 VAL A 22 12.908 11.270 11.178 1.00 44.34 C ATOM 328 CG2 VAL A 22 14.606 11.770 9.405 1.00 3.51 C ATOM 0 H VAL A 22 16.802 10.828 10.416 1.00 72.15 H new ATOM 0 HA VAL A 22 15.256 12.520 11.958 1.00 21.11 H new ATOM 0 HB VAL A 22 14.451 9.960 10.517 1.00 62.23 H new ATOM 0 HG11 VAL A 22 12.209 10.967 10.399 1.00 44.34 H new ATOM 0 HG12 VAL A 22 12.720 10.688 12.080 1.00 44.34 H new ATOM 0 HG13 VAL A 22 12.773 12.329 11.395 1.00 44.34 H new ATOM 0 HG21 VAL A 22 13.883 11.461 8.650 1.00 3.51 H new ATOM 0 HG22 VAL A 22 14.518 12.843 9.574 1.00 3.51 H new ATOM 0 HG23 VAL A 22 15.613 11.539 9.059 1.00 3.51 H new ATOM 338 N LYS A 23 15.743 9.612 13.322 1.00 41.45 N ATOM 339 CA LYS A 23 15.539 8.811 14.522 1.00 1.14 C ATOM 340 C LYS A 23 14.071 8.428 14.678 1.00 71.53 C ATOM 341 O LYS A 23 13.452 8.700 15.707 1.00 41.51 O ATOM 342 CB LYS A 23 16.010 9.579 15.759 1.00 10.43 C ATOM 343 CG LYS A 23 17.518 9.580 15.937 1.00 24.35 C ATOM 344 CD LYS A 23 17.917 10.081 17.315 1.00 1.13 C ATOM 345 CE LYS A 23 17.621 11.564 17.476 1.00 52.30 C ATOM 346 NZ LYS A 23 17.438 11.942 18.905 1.00 65.11 N ATOM 0 H LYS A 23 16.473 9.262 12.701 1.00 41.45 H new ATOM 0 HA LYS A 23 16.126 7.898 14.423 1.00 1.14 H new ATOM 0 HB2 LYS A 23 15.660 10.609 15.692 1.00 10.43 H new ATOM 0 HB3 LYS A 23 15.548 9.143 16.645 1.00 10.43 H new ATOM 0 HG2 LYS A 23 17.903 8.571 15.790 1.00 24.35 H new ATOM 0 HG3 LYS A 23 17.975 10.210 15.174 1.00 24.35 H new ATOM 0 HD2 LYS A 23 17.380 9.517 18.078 1.00 1.13 H new ATOM 0 HD3 LYS A 23 18.980 9.902 17.475 1.00 1.13 H new ATOM 0 HE2 LYS A 23 18.438 12.146 17.048 1.00 52.30 H new ATOM 0 HE3 LYS A 23 16.721 11.818 16.915 1.00 52.30 H new ATOM 0 HZ1 LYS A 23 17.238 12.960 18.972 1.00 65.11 H new ATOM 0 HZ2 LYS A 23 16.643 11.406 19.307 1.00 65.11 H new ATOM 0 HZ3 LYS A 23 18.305 11.724 19.436 1.00 65.11 H new ATOM 360 N THR A 24 13.518 7.792 13.649 1.00 20.54 N ATOM 361 CA THR A 24 12.123 7.370 13.672 1.00 40.22 C ATOM 362 C THR A 24 11.971 5.944 13.157 1.00 62.44 C ATOM 363 O THR A 24 12.251 5.661 11.991 1.00 11.24 O ATOM 364 CB THR A 24 11.240 8.306 12.826 1.00 53.35 C ATOM 365 OG1 THR A 24 11.307 9.641 13.340 1.00 32.11 O ATOM 366 CG2 THR A 24 9.795 7.831 12.822 1.00 32.54 C ATOM 0 H THR A 24 14.015 7.558 12.790 1.00 20.54 H new ATOM 0 HA THR A 24 11.796 7.414 14.711 1.00 40.22 H new ATOM 0 HB THR A 24 11.613 8.292 11.802 1.00 53.35 H new ATOM 0 HG1 THR A 24 10.878 10.256 12.709 1.00 32.11 H new ATOM 0 HG21 THR A 24 9.191 8.508 12.218 1.00 32.54 H new ATOM 0 HG22 THR A 24 9.743 6.826 12.402 1.00 32.54 H new ATOM 0 HG23 THR A 24 9.414 7.818 13.843 1.00 32.54 H new ATOM 374 N ASP A 25 11.526 5.048 14.031 1.00 3.11 N ATOM 375 CA ASP A 25 11.335 3.650 13.664 1.00 64.24 C ATOM 376 C ASP A 25 10.250 3.511 12.601 1.00 35.41 C ATOM 377 O ASP A 25 9.149 4.039 12.751 1.00 13.00 O ATOM 378 CB ASP A 25 10.969 2.822 14.896 1.00 23.33 C ATOM 379 CG ASP A 25 11.971 2.986 16.022 1.00 30.13 C ATOM 380 OD1 ASP A 25 12.976 2.245 16.035 1.00 25.13 O ATOM 381 OD2 ASP A 25 11.750 3.856 16.890 1.00 30.23 O ATOM 0 H ASP A 25 11.291 5.265 14.999 1.00 3.11 H new ATOM 0 HA ASP A 25 12.272 3.277 13.252 1.00 64.24 H new ATOM 0 HB2 ASP A 25 9.980 3.117 15.248 1.00 23.33 H new ATOM 0 HB3 ASP A 25 10.908 1.770 14.618 1.00 23.33 H new ATOM 386 N GLY A 26 10.568 2.796 11.526 1.00 24.11 N ATOM 387 CA GLY A 26 9.610 2.601 10.454 1.00 41.22 C ATOM 388 C GLY A 26 9.714 3.669 9.383 1.00 72.33 C ATOM 389 O GLY A 26 9.049 3.588 8.350 1.00 53.13 O ATOM 0 H GLY A 26 11.473 2.348 11.379 1.00 24.11 H new ATOM 0 HA2 GLY A 26 9.768 1.622 10.003 1.00 41.22 H new ATOM 0 HA3 GLY A 26 8.601 2.602 10.867 1.00 41.22 H new ATOM 393 N TYR A 27 10.548 4.672 9.629 1.00 3.30 N ATOM 394 CA TYR A 27 10.734 5.763 8.679 1.00 15.02 C ATOM 395 C TYR A 27 11.282 5.244 7.354 1.00 73.25 C ATOM 396 O TYR A 27 10.755 5.557 6.285 1.00 23.44 O ATOM 397 CB TYR A 27 11.680 6.816 9.258 1.00 61.01 C ATOM 398 CG TYR A 27 11.722 8.098 8.457 1.00 31.04 C ATOM 399 CD1 TYR A 27 10.794 9.109 8.678 1.00 64.42 C ATOM 400 CD2 TYR A 27 12.690 8.299 7.481 1.00 20.10 C ATOM 401 CE1 TYR A 27 10.829 10.281 7.948 1.00 14.02 C ATOM 402 CE2 TYR A 27 12.733 9.469 6.748 1.00 73.25 C ATOM 403 CZ TYR A 27 11.800 10.457 6.984 1.00 34.44 C ATOM 404 OH TYR A 27 11.838 11.624 6.256 1.00 32.34 O ATOM 0 H TYR A 27 11.107 4.753 10.479 1.00 3.30 H new ATOM 0 HA TYR A 27 9.762 6.220 8.495 1.00 15.02 H new ATOM 0 HB2 TYR A 27 11.374 7.045 10.279 1.00 61.01 H new ATOM 0 HB3 TYR A 27 12.685 6.398 9.313 1.00 61.01 H new ATOM 0 HD1 TYR A 27 10.033 8.976 9.433 1.00 64.42 H new ATOM 0 HD2 TYR A 27 13.421 7.527 7.292 1.00 20.10 H new ATOM 0 HE1 TYR A 27 10.100 11.056 8.131 1.00 14.02 H new ATOM 0 HE2 TYR A 27 13.493 9.609 5.994 1.00 73.25 H new ATOM 0 HH TYR A 27 12.525 12.218 6.625 1.00 32.34 H new ATOM 414 N PHE A 28 12.343 4.448 7.431 1.00 71.32 N ATOM 415 CA PHE A 28 12.964 3.884 6.238 1.00 3.01 C ATOM 416 C PHE A 28 11.931 3.168 5.373 1.00 20.13 C ATOM 417 O PHE A 28 11.796 3.454 4.183 1.00 32.04 O ATOM 418 CB PHE A 28 14.080 2.913 6.629 1.00 61.31 C ATOM 419 CG PHE A 28 14.625 2.128 5.470 1.00 44.41 C ATOM 420 CD1 PHE A 28 15.612 2.663 4.657 1.00 2.34 C ATOM 421 CD2 PHE A 28 14.152 0.856 5.193 1.00 13.11 C ATOM 422 CE1 PHE A 28 16.115 1.944 3.590 1.00 70.12 C ATOM 423 CE2 PHE A 28 14.651 0.132 4.127 1.00 21.31 C ATOM 424 CZ PHE A 28 15.635 0.676 3.325 1.00 12.11 C ATOM 0 H PHE A 28 12.791 4.179 8.307 1.00 71.32 H new ATOM 0 HA PHE A 28 13.391 4.703 5.659 1.00 3.01 H new ATOM 0 HB2 PHE A 28 14.892 3.473 7.092 1.00 61.31 H new ATOM 0 HB3 PHE A 28 13.701 2.220 7.381 1.00 61.31 H new ATOM 0 HD1 PHE A 28 15.992 3.653 4.860 1.00 2.34 H new ATOM 0 HD2 PHE A 28 13.384 0.425 5.818 1.00 13.11 H new ATOM 0 HE1 PHE A 28 16.883 2.373 2.963 1.00 70.12 H new ATOM 0 HE2 PHE A 28 14.272 -0.858 3.921 1.00 21.31 H new ATOM 0 HZ PHE A 28 16.028 0.111 2.493 1.00 12.11 H new ATOM 434 N TYR A 29 11.205 2.235 5.980 1.00 41.51 N ATOM 435 CA TYR A 29 10.186 1.476 5.266 1.00 71.42 C ATOM 436 C TYR A 29 9.015 2.371 4.872 1.00 32.32 C ATOM 437 O TYR A 29 8.293 2.082 3.919 1.00 75.11 O ATOM 438 CB TYR A 29 9.688 0.315 6.128 1.00 33.33 C ATOM 439 CG TYR A 29 8.493 -0.404 5.544 1.00 34.12 C ATOM 440 CD1 TYR A 29 8.557 -0.992 4.287 1.00 42.45 C ATOM 441 CD2 TYR A 29 7.299 -0.495 6.249 1.00 32.21 C ATOM 442 CE1 TYR A 29 7.468 -1.649 3.748 1.00 13.24 C ATOM 443 CE2 TYR A 29 6.205 -1.152 5.719 1.00 11.35 C ATOM 444 CZ TYR A 29 6.294 -1.727 4.469 1.00 41.41 C ATOM 445 OH TYR A 29 5.206 -2.380 3.937 1.00 21.22 O ATOM 0 H TYR A 29 11.304 1.987 6.964 1.00 41.51 H new ATOM 0 HA TYR A 29 10.636 1.078 4.357 1.00 71.42 H new ATOM 0 HB2 TYR A 29 10.500 -0.399 6.265 1.00 33.33 H new ATOM 0 HB3 TYR A 29 9.426 0.693 7.116 1.00 33.33 H new ATOM 0 HD1 TYR A 29 9.475 -0.934 3.721 1.00 42.45 H new ATOM 0 HD2 TYR A 29 7.225 -0.045 7.228 1.00 32.21 H new ATOM 0 HE1 TYR A 29 7.535 -2.099 2.768 1.00 13.24 H new ATOM 0 HE2 TYR A 29 5.285 -1.215 6.281 1.00 11.35 H new ATOM 0 HH TYR A 29 4.461 -2.345 4.572 1.00 21.22 H new ATOM 455 N GLU A 30 8.835 3.459 5.614 1.00 32.02 N ATOM 456 CA GLU A 30 7.752 4.397 5.343 1.00 34.22 C ATOM 457 C GLU A 30 8.022 5.186 4.066 1.00 42.15 C ATOM 458 O GLU A 30 7.194 5.219 3.155 1.00 33.31 O ATOM 459 CB GLU A 30 7.572 5.357 6.521 1.00 42.32 C ATOM 460 CG GLU A 30 6.479 6.390 6.303 1.00 60.21 C ATOM 461 CD GLU A 30 6.375 7.380 7.447 1.00 65.12 C ATOM 462 OE1 GLU A 30 5.719 7.053 8.457 1.00 1.15 O ATOM 463 OE2 GLU A 30 6.952 8.482 7.331 1.00 74.04 O ATOM 0 H GLU A 30 9.425 3.713 6.407 1.00 32.02 H new ATOM 0 HA GLU A 30 6.835 3.824 5.208 1.00 34.22 H new ATOM 0 HB2 GLU A 30 7.342 4.780 7.417 1.00 42.32 H new ATOM 0 HB3 GLU A 30 8.515 5.872 6.707 1.00 42.32 H new ATOM 0 HG2 GLU A 30 6.674 6.930 5.377 1.00 60.21 H new ATOM 0 HG3 GLU A 30 5.523 5.881 6.180 1.00 60.21 H new ATOM 470 N CYS A 31 9.187 5.822 4.006 1.00 64.04 N ATOM 471 CA CYS A 31 9.569 6.612 2.842 1.00 53.55 C ATOM 472 C CYS A 31 9.877 5.711 1.649 1.00 11.32 C ATOM 473 O CYS A 31 9.719 6.113 0.496 1.00 42.01 O ATOM 474 CB CYS A 31 10.785 7.482 3.166 1.00 63.24 C ATOM 475 SG CYS A 31 12.235 6.545 3.748 1.00 33.14 S ATOM 0 H CYS A 31 9.884 5.806 4.751 1.00 64.04 H new ATOM 0 HA CYS A 31 8.729 7.256 2.581 1.00 53.55 H new ATOM 0 HB2 CYS A 31 11.063 8.045 2.275 1.00 63.24 H new ATOM 0 HB3 CYS A 31 10.506 8.209 3.928 1.00 63.24 H new ATOM 480 N CYS A 32 10.317 4.491 1.936 1.00 60.44 N ATOM 481 CA CYS A 32 10.648 3.531 0.889 1.00 51.42 C ATOM 482 C CYS A 32 9.435 3.247 0.008 1.00 15.21 C ATOM 483 O CYS A 32 9.572 2.838 -1.145 1.00 71.13 O ATOM 484 CB CYS A 32 11.161 2.228 1.505 1.00 15.45 C ATOM 485 SG CYS A 32 12.976 2.085 1.538 1.00 63.02 S ATOM 0 H CYS A 32 10.453 4.143 2.885 1.00 60.44 H new ATOM 0 HA CYS A 32 11.432 3.965 0.269 1.00 51.42 H new ATOM 0 HB2 CYS A 32 10.782 2.147 2.524 1.00 15.45 H new ATOM 0 HB3 CYS A 32 10.751 1.388 0.945 1.00 15.45 H new ATOM 490 N THR A 33 8.245 3.468 0.560 1.00 61.53 N ATOM 491 CA THR A 33 7.007 3.235 -0.174 1.00 25.22 C ATOM 492 C THR A 33 6.227 4.531 -0.360 1.00 34.22 C ATOM 493 O THR A 33 5.422 4.655 -1.283 1.00 63.13 O ATOM 494 CB THR A 33 6.112 2.208 0.546 1.00 44.33 C ATOM 495 OG1 THR A 33 5.707 2.720 1.820 1.00 55.31 O ATOM 496 CG2 THR A 33 6.846 0.889 0.734 1.00 73.21 C ATOM 0 H THR A 33 8.113 3.808 1.513 1.00 61.53 H new ATOM 0 HA THR A 33 7.287 2.840 -1.150 1.00 25.22 H new ATOM 0 HB THR A 33 5.231 2.031 -0.071 1.00 44.33 H new ATOM 0 HG1 THR A 33 6.287 3.469 2.071 1.00 55.31 H new ATOM 0 HG21 THR A 33 6.195 0.180 1.244 1.00 73.21 H new ATOM 0 HG22 THR A 33 7.128 0.487 -0.239 1.00 73.21 H new ATOM 0 HG23 THR A 33 7.742 1.053 1.332 1.00 73.21 H new ATOM 504 N SER A 34 6.469 5.494 0.523 1.00 44.41 N ATOM 505 CA SER A 34 5.786 6.781 0.457 1.00 20.04 C ATOM 506 C SER A 34 6.686 7.843 -0.166 1.00 44.21 C ATOM 507 O SER A 34 7.692 8.243 0.421 1.00 61.41 O ATOM 508 CB SER A 34 5.350 7.223 1.856 1.00 61.42 C ATOM 509 OG SER A 34 6.460 7.653 2.624 1.00 43.42 O ATOM 0 H SER A 34 7.133 5.408 1.293 1.00 44.41 H new ATOM 0 HA SER A 34 4.903 6.664 -0.172 1.00 20.04 H new ATOM 0 HB2 SER A 34 4.624 8.032 1.775 1.00 61.42 H new ATOM 0 HB3 SER A 34 4.851 6.397 2.363 1.00 61.42 H new ATOM 0 HG SER A 34 6.708 6.951 3.262 1.00 43.42 H new ATOM 515 N ASP A 35 6.317 8.296 -1.359 1.00 43.12 N ATOM 516 CA ASP A 35 7.090 9.313 -2.064 1.00 31.25 C ATOM 517 C ASP A 35 7.047 10.642 -1.317 1.00 12.33 C ATOM 518 O ASP A 35 8.034 11.376 -1.278 1.00 43.22 O ATOM 519 CB ASP A 35 6.557 9.495 -3.485 1.00 73.14 C ATOM 520 CG ASP A 35 7.609 10.034 -4.434 1.00 25.30 C ATOM 521 OD1 ASP A 35 8.755 9.538 -4.393 1.00 22.02 O ATOM 522 OD2 ASP A 35 7.288 10.951 -5.218 1.00 75.51 O ATOM 0 H ASP A 35 5.488 7.975 -1.859 1.00 43.12 H new ATOM 0 HA ASP A 35 8.126 8.978 -2.114 1.00 31.25 H new ATOM 0 HB2 ASP A 35 6.192 8.538 -3.858 1.00 73.14 H new ATOM 0 HB3 ASP A 35 5.706 10.176 -3.466 1.00 73.14 H new ATOM 527 N SER A 36 5.896 10.946 -0.725 1.00 52.25 N ATOM 528 CA SER A 36 5.722 12.190 0.016 1.00 22.41 C ATOM 529 C SER A 36 6.775 12.320 1.113 1.00 61.34 C ATOM 530 O SER A 36 7.463 13.336 1.213 1.00 41.25 O ATOM 531 CB SER A 36 4.322 12.252 0.628 1.00 34.24 C ATOM 532 OG SER A 36 3.330 11.933 -0.333 1.00 23.34 O ATOM 0 H SER A 36 5.070 10.348 -0.744 1.00 52.25 H new ATOM 0 HA SER A 36 5.843 13.019 -0.681 1.00 22.41 H new ATOM 0 HB2 SER A 36 4.257 11.558 1.466 1.00 34.24 H new ATOM 0 HB3 SER A 36 4.140 13.250 1.026 1.00 34.24 H new ATOM 0 HG SER A 36 2.444 11.978 0.084 1.00 23.34 H new ATOM 538 N THR A 37 6.896 11.282 1.935 1.00 74.11 N ATOM 539 CA THR A 37 7.863 11.279 3.025 1.00 33.11 C ATOM 540 C THR A 37 9.270 11.560 2.512 1.00 3.42 C ATOM 541 O THR A 37 10.120 12.066 3.246 1.00 13.12 O ATOM 542 CB THR A 37 7.861 9.933 3.774 1.00 60.32 C ATOM 543 OG1 THR A 37 6.551 9.655 4.280 1.00 55.31 O ATOM 544 CG2 THR A 37 8.860 9.950 4.921 1.00 51.30 C ATOM 0 H THR A 37 6.336 10.432 1.866 1.00 74.11 H new ATOM 0 HA THR A 37 7.566 12.070 3.714 1.00 33.11 H new ATOM 0 HB THR A 37 8.152 9.152 3.072 1.00 60.32 H new ATOM 0 HG1 THR A 37 6.084 9.052 3.664 1.00 55.31 H new ATOM 0 HG21 THR A 37 8.840 8.989 5.435 1.00 51.30 H new ATOM 0 HG22 THR A 37 9.861 10.132 4.529 1.00 51.30 H new ATOM 0 HG23 THR A 37 8.596 10.742 5.622 1.00 51.30 H new ATOM 552 N PHE A 38 9.511 11.231 1.248 1.00 63.43 N ATOM 553 CA PHE A 38 10.817 11.448 0.636 1.00 23.04 C ATOM 554 C PHE A 38 11.122 12.939 0.521 1.00 63.43 C ATOM 555 O PHE A 38 12.269 13.363 0.664 1.00 63.43 O ATOM 556 CB PHE A 38 10.872 10.796 -0.747 1.00 35.03 C ATOM 557 CG PHE A 38 12.266 10.484 -1.208 1.00 64.20 C ATOM 558 CD1 PHE A 38 13.043 9.557 -0.532 1.00 32.34 C ATOM 559 CD2 PHE A 38 12.801 11.118 -2.318 1.00 24.12 C ATOM 560 CE1 PHE A 38 14.327 9.267 -0.954 1.00 33.23 C ATOM 561 CE2 PHE A 38 14.084 10.832 -2.745 1.00 24.33 C ATOM 562 CZ PHE A 38 14.848 9.906 -2.061 1.00 44.01 C ATOM 0 H PHE A 38 8.819 10.813 0.627 1.00 63.43 H new ATOM 0 HA PHE A 38 11.571 10.989 1.276 1.00 23.04 H new ATOM 0 HB2 PHE A 38 10.289 9.875 -0.729 1.00 35.03 H new ATOM 0 HB3 PHE A 38 10.398 11.459 -1.471 1.00 35.03 H new ATOM 0 HD1 PHE A 38 12.640 9.055 0.335 1.00 32.34 H new ATOM 0 HD2 PHE A 38 12.209 11.844 -2.855 1.00 24.12 H new ATOM 0 HE1 PHE A 38 14.922 8.542 -0.418 1.00 33.23 H new ATOM 0 HE2 PHE A 38 14.489 11.332 -3.612 1.00 24.33 H new ATOM 0 HZ PHE A 38 15.851 9.682 -2.392 1.00 44.01 H new ATOM 572 N LYS A 39 10.087 13.730 0.260 1.00 30.41 N ATOM 573 CA LYS A 39 10.241 15.173 0.125 1.00 4.23 C ATOM 574 C LYS A 39 10.865 15.773 1.381 1.00 4.32 C ATOM 575 O LYS A 39 11.878 16.471 1.312 1.00 73.33 O ATOM 576 CB LYS A 39 8.885 15.829 -0.146 1.00 64.33 C ATOM 577 CG LYS A 39 8.377 15.611 -1.561 1.00 42.21 C ATOM 578 CD LYS A 39 7.400 16.698 -1.976 1.00 12.23 C ATOM 579 CE LYS A 39 7.423 16.924 -3.480 1.00 13.23 C ATOM 580 NZ LYS A 39 6.852 18.249 -3.850 1.00 61.23 N ATOM 0 H LYS A 39 9.131 13.395 0.138 1.00 30.41 H new ATOM 0 HA LYS A 39 10.905 15.365 -0.718 1.00 4.23 H new ATOM 0 HB2 LYS A 39 8.153 15.435 0.559 1.00 64.33 H new ATOM 0 HB3 LYS A 39 8.965 16.900 0.042 1.00 64.33 H new ATOM 0 HG2 LYS A 39 9.219 15.594 -2.252 1.00 42.21 H new ATOM 0 HG3 LYS A 39 7.890 14.638 -1.628 1.00 42.21 H new ATOM 0 HD2 LYS A 39 6.393 16.422 -1.664 1.00 12.23 H new ATOM 0 HD3 LYS A 39 7.649 17.627 -1.464 1.00 12.23 H new ATOM 0 HE2 LYS A 39 8.449 16.857 -3.842 1.00 13.23 H new ATOM 0 HE3 LYS A 39 6.858 16.134 -3.975 1.00 13.23 H new ATOM 0 HZ1 LYS A 39 6.886 18.365 -4.883 1.00 61.23 H new ATOM 0 HZ2 LYS A 39 5.865 18.304 -3.527 1.00 61.23 H new ATOM 0 HZ3 LYS A 39 7.406 19.004 -3.399 1.00 61.23 H new ATOM 594 N LYS A 40 10.256 15.497 2.529 1.00 22.21 N ATOM 595 CA LYS A 40 10.753 16.006 3.802 1.00 51.53 C ATOM 596 C LYS A 40 12.206 15.597 4.022 1.00 34.32 C ATOM 597 O LYS A 40 13.044 16.419 4.392 1.00 41.34 O ATOM 598 CB LYS A 40 9.886 15.492 4.954 1.00 45.43 C ATOM 599 CG LYS A 40 8.545 16.195 5.066 1.00 54.01 C ATOM 600 CD LYS A 40 7.543 15.647 4.064 1.00 75.22 C ATOM 601 CE LYS A 40 6.117 16.025 4.437 1.00 44.54 C ATOM 602 NZ LYS A 40 5.974 17.490 4.665 1.00 42.12 N ATOM 0 H LYS A 40 9.416 14.923 2.604 1.00 22.21 H new ATOM 0 HA LYS A 40 10.701 17.094 3.775 1.00 51.53 H new ATOM 0 HB2 LYS A 40 9.717 14.423 4.821 1.00 45.43 H new ATOM 0 HB3 LYS A 40 10.430 15.615 5.890 1.00 45.43 H new ATOM 0 HG2 LYS A 40 8.154 16.075 6.076 1.00 54.01 H new ATOM 0 HG3 LYS A 40 8.679 17.264 4.901 1.00 54.01 H new ATOM 0 HD2 LYS A 40 7.774 16.031 3.070 1.00 75.22 H new ATOM 0 HD3 LYS A 40 7.632 14.562 4.015 1.00 75.22 H new ATOM 0 HE2 LYS A 40 5.439 15.713 3.643 1.00 44.54 H new ATOM 0 HE3 LYS A 40 5.822 15.487 5.338 1.00 44.54 H new ATOM 0 HZ1 LYS A 40 4.965 17.737 4.715 1.00 42.12 H new ATOM 0 HZ2 LYS A 40 6.439 17.749 5.558 1.00 42.12 H new ATOM 0 HZ3 LYS A 40 6.418 18.008 3.880 1.00 42.12 H new ATOM 616 N CYS A 41 12.497 14.321 3.792 1.00 62.10 N ATOM 617 CA CYS A 41 13.848 13.802 3.964 1.00 25.32 C ATOM 618 C CYS A 41 14.823 14.496 3.017 1.00 73.34 C ATOM 619 O CYS A 41 15.947 14.820 3.396 1.00 4.43 O ATOM 620 CB CYS A 41 13.872 12.291 3.721 1.00 51.30 C ATOM 621 SG CYS A 41 15.545 11.573 3.666 1.00 30.24 S ATOM 0 H CYS A 41 11.815 13.627 3.486 1.00 62.10 H new ATOM 0 HA CYS A 41 14.159 14.003 4.989 1.00 25.32 H new ATOM 0 HB2 CYS A 41 13.302 11.798 4.509 1.00 51.30 H new ATOM 0 HB3 CYS A 41 13.365 12.077 2.780 1.00 51.30 H new ATOM 626 N GLN A 42 14.382 14.719 1.783 1.00 53.30 N ATOM 627 CA GLN A 42 15.215 15.374 0.781 1.00 12.24 C ATOM 628 C GLN A 42 15.740 16.709 1.299 1.00 52.54 C ATOM 629 O GLN A 42 16.856 17.116 0.976 1.00 63.40 O ATOM 630 CB GLN A 42 14.423 15.590 -0.510 1.00 30.55 C ATOM 631 CG GLN A 42 14.532 14.433 -1.490 1.00 73.10 C ATOM 632 CD GLN A 42 14.391 14.876 -2.933 1.00 62.00 C ATOM 633 OE1 GLN A 42 13.916 15.977 -3.213 1.00 73.20 O ATOM 634 NE2 GLN A 42 14.805 14.019 -3.859 1.00 23.33 N ATOM 0 H GLN A 42 13.453 14.456 1.453 1.00 53.30 H new ATOM 0 HA GLN A 42 16.066 14.726 0.572 1.00 12.24 H new ATOM 0 HB2 GLN A 42 13.374 15.747 -0.261 1.00 30.55 H new ATOM 0 HB3 GLN A 42 14.775 16.501 -0.995 1.00 30.55 H new ATOM 0 HG2 GLN A 42 15.495 13.939 -1.358 1.00 73.10 H new ATOM 0 HG3 GLN A 42 13.762 13.696 -1.263 1.00 73.10 H new ATOM 0 HE21 GLN A 42 15.192 13.117 -3.582 1.00 23.33 H new ATOM 0 HE22 GLN A 42 14.736 14.263 -4.847 1.00 23.33 H new ATOM 643 N ASP A 43 14.928 17.388 2.102 1.00 74.51 N ATOM 644 CA ASP A 43 15.310 18.677 2.665 1.00 44.34 C ATOM 645 C ASP A 43 16.397 18.508 3.722 1.00 63.04 C ATOM 646 O ASP A 43 17.269 19.365 3.874 1.00 14.24 O ATOM 647 CB ASP A 43 14.093 19.373 3.274 1.00 14.35 C ATOM 648 CG ASP A 43 14.336 20.848 3.529 1.00 54.04 C ATOM 649 OD1 ASP A 43 14.690 21.565 2.569 1.00 15.42 O ATOM 650 OD2 ASP A 43 14.171 21.285 4.687 1.00 41.15 O ATOM 0 H ASP A 43 14.000 17.066 2.378 1.00 74.51 H new ATOM 0 HA ASP A 43 15.706 19.294 1.859 1.00 44.34 H new ATOM 0 HB2 ASP A 43 13.240 19.259 2.605 1.00 14.35 H new ATOM 0 HB3 ASP A 43 13.830 18.884 4.212 1.00 14.35 H new ATOM 655 N LEU A 44 16.340 17.398 4.449 1.00 14.24 N ATOM 656 CA LEU A 44 17.319 17.116 5.494 1.00 54.34 C ATOM 657 C LEU A 44 18.685 16.810 4.890 1.00 24.41 C ATOM 658 O LEU A 44 19.696 17.392 5.286 1.00 31.14 O ATOM 659 CB LEU A 44 16.852 15.940 6.353 1.00 3.02 C ATOM 660 CG LEU A 44 15.390 15.973 6.800 1.00 43.03 C ATOM 661 CD1 LEU A 44 15.048 14.725 7.598 1.00 33.04 C ATOM 662 CD2 LEU A 44 15.111 17.225 7.618 1.00 55.43 C ATOM 0 H LEU A 44 15.626 16.678 4.335 1.00 14.24 H new ATOM 0 HA LEU A 44 17.411 18.002 6.122 1.00 54.34 H new ATOM 0 HB2 LEU A 44 17.019 15.019 5.794 1.00 3.02 H new ATOM 0 HB3 LEU A 44 17.482 15.893 7.242 1.00 3.02 H new ATOM 0 HG LEU A 44 14.758 15.996 5.912 1.00 43.03 H new ATOM 0 HD11 LEU A 44 14.004 14.766 7.908 1.00 33.04 H new ATOM 0 HD12 LEU A 44 15.209 13.842 6.979 1.00 33.04 H new ATOM 0 HD13 LEU A 44 15.686 14.671 8.480 1.00 33.04 H new ATOM 0 HD21 LEU A 44 14.066 17.232 7.928 1.00 55.43 H new ATOM 0 HD22 LEU A 44 15.751 17.233 8.500 1.00 55.43 H new ATOM 0 HD23 LEU A 44 15.316 18.108 7.013 1.00 55.43 H new ATOM 674 N LEU A 45 18.709 15.894 3.928 1.00 24.43 N ATOM 675 CA LEU A 45 19.952 15.511 3.267 1.00 23.43 C ATOM 676 C LEU A 45 20.573 16.701 2.543 1.00 22.04 C ATOM 677 O LEU A 45 21.787 16.753 2.339 1.00 14.05 O ATOM 678 CB LEU A 45 19.697 14.373 2.277 1.00 53.43 C ATOM 679 CG LEU A 45 19.226 13.050 2.881 1.00 52.01 C ATOM 680 CD1 LEU A 45 19.039 12.003 1.794 1.00 50.34 C ATOM 681 CD2 LEU A 45 20.214 12.561 3.930 1.00 12.41 C ATOM 0 H LEU A 45 17.882 15.403 3.588 1.00 24.43 H new ATOM 0 HA LEU A 45 20.650 15.170 4.031 1.00 23.43 H new ATOM 0 HB2 LEU A 45 18.951 14.706 1.556 1.00 53.43 H new ATOM 0 HB3 LEU A 45 20.617 14.189 1.722 1.00 53.43 H new ATOM 0 HG LEU A 45 18.264 13.216 3.366 1.00 52.01 H new ATOM 0 HD11 LEU A 45 18.704 11.068 2.243 1.00 50.34 H new ATOM 0 HD12 LEU A 45 18.293 12.350 1.079 1.00 50.34 H new ATOM 0 HD13 LEU A 45 19.986 11.839 1.280 1.00 50.34 H new ATOM 0 HD21 LEU A 45 19.863 11.618 4.349 1.00 12.41 H new ATOM 0 HD22 LEU A 45 21.190 12.412 3.469 1.00 12.41 H new ATOM 0 HD23 LEU A 45 20.298 13.303 4.724 1.00 12.41 H new ATOM 693 N HIS A 46 19.733 17.657 2.159 1.00 65.02 N ATOM 694 CA HIS A 46 20.200 18.849 1.460 1.00 45.01 C ATOM 695 C HIS A 46 20.151 20.069 2.374 1.00 1.34 C ATOM 696 O HIS A 46 21.141 20.787 2.521 1.00 10.11 O ATOM 697 CB HIS A 46 19.354 19.098 0.211 1.00 11.43 C ATOM 698 CG HIS A 46 19.699 18.199 -0.936 1.00 0.33 C ATOM 699 ND1 HIS A 46 20.052 16.876 -0.775 1.00 74.10 N ATOM 700 CD2 HIS A 46 19.743 18.440 -2.267 1.00 74.31 C ATOM 701 CE1 HIS A 46 20.299 16.342 -1.958 1.00 32.33 C ATOM 702 NE2 HIS A 46 20.118 17.270 -2.880 1.00 70.31 N ATOM 0 H HIS A 46 18.726 17.630 2.320 1.00 65.02 H new ATOM 0 HA HIS A 46 21.235 18.683 1.161 1.00 45.01 H new ATOM 0 HB2 HIS A 46 18.302 18.965 0.463 1.00 11.43 H new ATOM 0 HB3 HIS A 46 19.478 20.135 -0.101 1.00 11.43 H new ATOM 0 HD2 HIS A 46 19.524 19.378 -2.756 1.00 74.31 H new ATOM 0 HE1 HIS A 46 20.598 15.320 -2.140 1.00 32.33 H new ATOM 0 HE2 HIS A 46 20.237 17.139 -3.884 1.00 70.31 H new TER 710 HIS A 46