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 -169:sc= 1.53 USER MOD Set 1.2: A 37 THR OG1 : rot 180:sc= 0.928 USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= 0.138 K(o=0.14,f=-1.8) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 ASN : amide:sc=-0.000478 K(o=-0.00048,f=-1.1) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -0.085 K(o=-0.085,f=-0.99) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 149:sc= -0.185 (180deg=-1.54!) USER MOD Single : A 24 THR OG1 : rot 180:sc= -0.781 USER MOD Single : A 27 TYR OH : rot 100:sc= -0.695 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 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+ 171:sc=-0.00285 (180deg=-0.137) USER MOD Single : A 42 GLN : amide:sc=-4.68e-05 K(o=-4.7e-05,f=-1.5!) USER MOD Single : A 46 HIS : no HD1:sc= -0.0206 X(o=-0.021,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 0.564 -1.404 -0.448 1.00 21.00 N ATOM 2 CA ALA A 1 1.804 -0.779 -0.003 1.00 74.30 C ATOM 3 C ALA A 1 3.017 -1.583 -0.457 1.00 43.02 C ATOM 4 O ALA A 1 3.532 -2.420 0.284 1.00 4.14 O ATOM 5 CB ALA A 1 1.805 -0.628 1.511 1.00 74.21 C ATOM 0 H1 ALA A 1 -0.246 -0.837 -0.126 1.00 21.00 H new ATOM 0 H2 ALA A 1 0.556 -1.460 -1.486 1.00 21.00 H new ATOM 0 H3 ALA A 1 0.496 -2.362 -0.050 1.00 21.00 H new ATOM 0 HA ALA A 1 1.866 0.211 -0.456 1.00 74.30 H new ATOM 0 HB1 ALA A 1 2.737 -0.160 1.829 1.00 74.21 H new ATOM 0 HB2 ALA A 1 0.964 -0.005 1.815 1.00 74.21 H new ATOM 0 HB3 ALA A 1 1.715 -1.610 1.975 1.00 74.21 H new ATOM 11 N ASP A 2 3.469 -1.324 -1.679 1.00 72.04 N ATOM 12 CA ASP A 2 4.623 -2.023 -2.232 1.00 72.53 C ATOM 13 C ASP A 2 5.899 -1.214 -2.025 1.00 63.30 C ATOM 14 O ASP A 2 5.899 0.009 -2.158 1.00 32.32 O ATOM 15 CB ASP A 2 4.414 -2.297 -3.723 1.00 21.34 C ATOM 16 CG ASP A 2 2.983 -2.679 -4.046 1.00 61.42 C ATOM 17 OD1 ASP A 2 2.174 -1.769 -4.321 1.00 0.11 O ATOM 18 OD2 ASP A 2 2.672 -3.889 -4.024 1.00 0.12 O ATOM 0 H ASP A 2 3.054 -0.635 -2.306 1.00 72.04 H new ATOM 0 HA ASP A 2 4.727 -2.973 -1.707 1.00 72.53 H new ATOM 0 HB2 ASP A 2 4.688 -1.410 -4.294 1.00 21.34 H new ATOM 0 HB3 ASP A 2 5.081 -3.099 -4.039 1.00 21.34 H new ATOM 23 N ASN A 3 6.986 -1.906 -1.698 1.00 32.23 N ATOM 24 CA ASN A 3 8.269 -1.252 -1.470 1.00 40.51 C ATOM 25 C ASN A 3 8.958 -0.930 -2.793 1.00 13.30 C ATOM 26 O ASN A 3 9.364 -1.829 -3.529 1.00 45.11 O ATOM 27 CB ASN A 3 9.174 -2.140 -0.614 1.00 72.22 C ATOM 28 CG ASN A 3 9.030 -1.854 0.868 1.00 20.31 C ATOM 29 OD1 ASN A 3 8.083 -1.194 1.295 1.00 34.43 O ATOM 30 ND2 ASN A 3 9.973 -2.351 1.660 1.00 32.25 N ATOM 0 H ASN A 3 7.003 -2.920 -1.585 1.00 32.23 H new ATOM 0 HA ASN A 3 8.083 -0.318 -0.940 1.00 40.51 H new ATOM 0 HB2 ASN A 3 8.936 -3.187 -0.804 1.00 72.22 H new ATOM 0 HB3 ASN A 3 10.212 -1.990 -0.911 1.00 72.22 H new ATOM 0 HD21 ASN A 3 9.930 -2.191 2.666 1.00 32.25 H new ATOM 0 HD22 ASN A 3 10.740 -2.893 1.262 1.00 32.25 H new ATOM 37 N LYS A 4 9.086 0.359 -3.089 1.00 13.32 N ATOM 38 CA LYS A 4 9.727 0.802 -4.321 1.00 75.04 C ATOM 39 C LYS A 4 11.246 0.739 -4.198 1.00 35.40 C ATOM 40 O LYS A 4 11.954 0.600 -5.195 1.00 64.53 O ATOM 41 CB LYS A 4 9.291 2.229 -4.663 1.00 20.21 C ATOM 42 CG LYS A 4 7.902 2.311 -5.272 1.00 42.42 C ATOM 43 CD LYS A 4 7.128 3.503 -4.735 1.00 52.54 C ATOM 44 CE LYS A 4 6.098 3.997 -5.740 1.00 11.22 C ATOM 45 NZ LYS A 4 4.951 3.056 -5.866 1.00 15.32 N ATOM 0 H LYS A 4 8.754 1.116 -2.491 1.00 13.32 H new ATOM 0 HA LYS A 4 9.417 0.132 -5.123 1.00 75.04 H new ATOM 0 HB2 LYS A 4 9.318 2.835 -3.757 1.00 20.21 H new ATOM 0 HB3 LYS A 4 10.010 2.663 -5.358 1.00 20.21 H new ATOM 0 HG2 LYS A 4 7.983 2.387 -6.356 1.00 42.42 H new ATOM 0 HG3 LYS A 4 7.354 1.393 -5.057 1.00 42.42 H new ATOM 0 HD2 LYS A 4 6.628 3.226 -3.807 1.00 52.54 H new ATOM 0 HD3 LYS A 4 7.820 4.310 -4.495 1.00 52.54 H new ATOM 0 HE2 LYS A 4 5.732 4.977 -5.433 1.00 11.22 H new ATOM 0 HE3 LYS A 4 6.572 4.124 -6.713 1.00 11.22 H new ATOM 0 HZ1 LYS A 4 4.271 3.428 -6.560 1.00 15.32 H new ATOM 0 HZ2 LYS A 4 5.297 2.128 -6.183 1.00 15.32 H new ATOM 0 HZ3 LYS A 4 4.483 2.954 -4.943 1.00 15.32 H new ATOM 59 N CYS A 5 11.739 0.840 -2.969 1.00 5.04 N ATOM 60 CA CYS A 5 13.174 0.793 -2.714 1.00 42.21 C ATOM 61 C CYS A 5 13.791 -0.469 -3.309 1.00 23.31 C ATOM 62 O CYS A 5 14.964 -0.483 -3.680 1.00 42.54 O ATOM 63 CB CYS A 5 13.449 0.848 -1.210 1.00 14.31 C ATOM 64 SG CYS A 5 13.104 2.468 -0.450 1.00 74.40 S ATOM 0 H CYS A 5 11.166 0.955 -2.133 1.00 5.04 H new ATOM 0 HA CYS A 5 13.631 1.660 -3.192 1.00 42.21 H new ATOM 0 HB2 CYS A 5 12.845 0.089 -0.713 1.00 14.31 H new ATOM 0 HB3 CYS A 5 14.493 0.590 -1.033 1.00 14.31 H new ATOM 69 N GLU A 6 12.992 -1.528 -3.396 1.00 13.13 N ATOM 70 CA GLU A 6 13.460 -2.795 -3.945 1.00 11.02 C ATOM 71 C GLU A 6 13.813 -2.650 -5.422 1.00 62.32 C ATOM 72 O GLU A 6 14.655 -3.380 -5.944 1.00 72.12 O ATOM 73 CB GLU A 6 12.394 -3.878 -3.768 1.00 33.02 C ATOM 74 CG GLU A 6 12.493 -4.620 -2.445 1.00 41.34 C ATOM 75 CD GLU A 6 13.770 -5.429 -2.325 1.00 11.22 C ATOM 76 OE1 GLU A 6 14.295 -5.866 -3.370 1.00 62.21 O ATOM 77 OE2 GLU A 6 14.243 -5.625 -1.186 1.00 45.32 O ATOM 0 H GLU A 6 12.018 -1.533 -3.093 1.00 13.13 H new ATOM 0 HA GLU A 6 14.358 -3.088 -3.401 1.00 11.02 H new ATOM 0 HB2 GLU A 6 11.408 -3.421 -3.846 1.00 33.02 H new ATOM 0 HB3 GLU A 6 12.478 -4.595 -4.584 1.00 33.02 H new ATOM 0 HG2 GLU A 6 12.443 -3.903 -1.626 1.00 41.34 H new ATOM 0 HG3 GLU A 6 11.635 -5.284 -2.340 1.00 41.34 H new ATOM 84 N ASN A 7 13.163 -1.703 -6.090 1.00 73.11 N ATOM 85 CA ASN A 7 13.407 -1.463 -7.508 1.00 13.43 C ATOM 86 C ASN A 7 14.455 -0.372 -7.702 1.00 2.51 C ATOM 87 O ASN A 7 15.191 -0.372 -8.688 1.00 65.23 O ATOM 88 CB ASN A 7 12.106 -1.067 -8.210 1.00 45.14 C ATOM 89 CG ASN A 7 11.064 -2.167 -8.159 1.00 15.42 C ATOM 90 OD1 ASN A 7 11.358 -3.299 -7.776 1.00 70.24 O ATOM 91 ND2 ASN A 7 9.837 -1.837 -8.545 1.00 54.21 N ATOM 0 H ASN A 7 12.463 -1.089 -5.673 1.00 73.11 H new ATOM 0 HA ASN A 7 13.784 -2.386 -7.948 1.00 13.43 H new ATOM 0 HB2 ASN A 7 11.704 -0.168 -7.744 1.00 45.14 H new ATOM 0 HB3 ASN A 7 12.318 -0.819 -9.250 1.00 45.14 H new ATOM 0 HD21 ASN A 7 9.093 -2.535 -8.531 1.00 54.21 H new ATOM 0 HD22 ASN A 7 9.638 -0.886 -8.855 1.00 54.21 H new ATOM 98 N SER A 8 14.517 0.558 -6.753 1.00 60.34 N ATOM 99 CA SER A 8 15.473 1.657 -6.821 1.00 70.31 C ATOM 100 C SER A 8 16.504 1.549 -5.702 1.00 44.40 C ATOM 101 O SER A 8 16.172 1.667 -4.522 1.00 32.22 O ATOM 102 CB SER A 8 14.745 3.000 -6.732 1.00 64.45 C ATOM 103 OG SER A 8 15.643 4.080 -6.923 1.00 21.55 O ATOM 0 H SER A 8 13.917 0.572 -5.929 1.00 60.34 H new ATOM 0 HA SER A 8 15.993 1.596 -7.777 1.00 70.31 H new ATOM 0 HB2 SER A 8 13.957 3.041 -7.484 1.00 64.45 H new ATOM 0 HB3 SER A 8 14.262 3.092 -5.759 1.00 64.45 H new ATOM 0 HG SER A 8 15.154 4.927 -6.863 1.00 21.55 H new ATOM 109 N LEU A 9 17.758 1.325 -6.081 1.00 13.31 N ATOM 110 CA LEU A 9 18.840 1.202 -5.110 1.00 71.25 C ATOM 111 C LEU A 9 19.111 2.537 -4.424 1.00 35.43 C ATOM 112 O LEU A 9 19.427 2.581 -3.235 1.00 14.33 O ATOM 113 CB LEU A 9 20.112 0.701 -5.797 1.00 1.23 C ATOM 114 CG LEU A 9 20.857 1.722 -6.657 1.00 53.44 C ATOM 115 CD1 LEU A 9 21.876 2.482 -5.823 1.00 25.52 C ATOM 116 CD2 LEU A 9 21.533 1.035 -7.835 1.00 4.44 C ATOM 0 H LEU A 9 18.050 1.225 -7.053 1.00 13.31 H new ATOM 0 HA LEU A 9 18.535 0.481 -4.352 1.00 71.25 H new ATOM 0 HB2 LEU A 9 20.795 0.335 -5.030 1.00 1.23 H new ATOM 0 HB3 LEU A 9 19.850 -0.151 -6.425 1.00 1.23 H new ATOM 0 HG LEU A 9 20.133 2.437 -7.046 1.00 53.44 H new ATOM 0 HD11 LEU A 9 22.396 3.204 -6.453 1.00 25.52 H new ATOM 0 HD12 LEU A 9 21.366 3.006 -5.015 1.00 25.52 H new ATOM 0 HD13 LEU A 9 22.597 1.781 -5.403 1.00 25.52 H new ATOM 0 HD21 LEU A 9 22.058 1.777 -8.436 1.00 4.44 H new ATOM 0 HD22 LEU A 9 22.245 0.297 -7.466 1.00 4.44 H new ATOM 0 HD23 LEU A 9 20.780 0.539 -8.448 1.00 4.44 H new ATOM 128 N ARG A 10 18.982 3.622 -5.180 1.00 22.11 N ATOM 129 CA ARG A 10 19.212 4.958 -4.644 1.00 11.13 C ATOM 130 C ARG A 10 18.154 5.316 -3.604 1.00 22.23 C ATOM 131 O ARG A 10 18.441 6.003 -2.623 1.00 60.31 O ATOM 132 CB ARG A 10 19.204 5.992 -5.772 1.00 34.35 C ATOM 133 CG ARG A 10 20.560 6.188 -6.428 1.00 63.41 C ATOM 134 CD ARG A 10 20.512 7.271 -7.494 1.00 2.43 C ATOM 135 NE ARG A 10 20.518 8.611 -6.913 1.00 1.15 N ATOM 136 CZ ARG A 10 20.381 9.723 -7.627 1.00 34.33 C ATOM 137 NH1 ARG A 10 20.227 9.655 -8.942 1.00 30.21 N ATOM 138 NH2 ARG A 10 20.396 10.905 -7.025 1.00 42.43 N ATOM 0 H ARG A 10 18.719 3.602 -6.165 1.00 22.11 H new ATOM 0 HA ARG A 10 20.189 4.965 -4.161 1.00 11.13 H new ATOM 0 HB2 ARG A 10 18.484 5.684 -6.530 1.00 34.35 H new ATOM 0 HB3 ARG A 10 18.860 6.947 -5.375 1.00 34.35 H new ATOM 0 HG2 ARG A 10 21.297 6.454 -5.670 1.00 63.41 H new ATOM 0 HG3 ARG A 10 20.888 5.250 -6.876 1.00 63.41 H new ATOM 0 HD2 ARG A 10 21.367 7.161 -8.161 1.00 2.43 H new ATOM 0 HD3 ARG A 10 19.616 7.143 -8.101 1.00 2.43 H new ATOM 0 HE ARG A 10 20.634 8.698 -5.903 1.00 1.15 H new ATOM 0 HH11 ARG A 10 20.213 8.748 -9.408 1.00 30.21 H new ATOM 0 HH12 ARG A 10 20.122 10.510 -9.488 1.00 30.21 H new ATOM 0 HH21 ARG A 10 20.513 10.961 -6.013 1.00 42.43 H new ATOM 0 HH22 ARG A 10 20.291 11.758 -7.574 1.00 42.43 H new ATOM 152 N ARG A 11 16.931 4.846 -3.825 1.00 60.14 N ATOM 153 CA ARG A 11 15.830 5.118 -2.909 1.00 24.42 C ATOM 154 C ARG A 11 16.096 4.497 -1.541 1.00 24.45 C ATOM 155 O ARG A 11 15.748 5.071 -0.510 1.00 4.42 O ATOM 156 CB ARG A 11 14.518 4.577 -3.479 1.00 50.15 C ATOM 157 CG ARG A 11 13.280 5.158 -2.815 1.00 62.44 C ATOM 158 CD ARG A 11 12.964 6.548 -3.345 1.00 21.33 C ATOM 159 NE ARG A 11 12.442 6.509 -4.708 1.00 33.51 N ATOM 160 CZ ARG A 11 11.795 7.520 -5.276 1.00 51.04 C ATOM 161 NH1 ARG A 11 11.593 8.644 -4.603 1.00 55.10 N ATOM 162 NH2 ARG A 11 11.350 7.408 -6.521 1.00 54.44 N ATOM 0 H ARG A 11 16.677 4.275 -4.631 1.00 60.14 H new ATOM 0 HA ARG A 11 15.748 6.198 -2.790 1.00 24.42 H new ATOM 0 HB2 ARG A 11 14.481 4.790 -4.547 1.00 50.15 H new ATOM 0 HB3 ARG A 11 14.504 3.493 -3.369 1.00 50.15 H new ATOM 0 HG2 ARG A 11 12.429 4.499 -2.989 1.00 62.44 H new ATOM 0 HG3 ARG A 11 13.432 5.204 -1.737 1.00 62.44 H new ATOM 0 HD2 ARG A 11 12.235 7.028 -2.692 1.00 21.33 H new ATOM 0 HD3 ARG A 11 13.866 7.159 -3.320 1.00 21.33 H new ATOM 0 HE ARG A 11 12.582 5.659 -5.254 1.00 33.51 H new ATOM 0 HH11 ARG A 11 11.935 8.734 -3.646 1.00 55.10 H new ATOM 0 HH12 ARG A 11 11.096 9.419 -5.042 1.00 55.10 H new ATOM 0 HH21 ARG A 11 11.505 6.545 -7.042 1.00 54.44 H new ATOM 0 HH22 ARG A 11 10.853 8.185 -6.957 1.00 54.44 H new ATOM 176 N GLU A 12 16.715 3.320 -1.541 1.00 31.25 N ATOM 177 CA GLU A 12 17.026 2.621 -0.299 1.00 12.10 C ATOM 178 C GLU A 12 18.148 3.328 0.457 1.00 74.43 C ATOM 179 O GLU A 12 18.013 3.637 1.641 1.00 3.00 O ATOM 180 CB GLU A 12 17.425 1.173 -0.589 1.00 72.31 C ATOM 181 CG GLU A 12 17.982 0.441 0.620 1.00 3.03 C ATOM 182 CD GLU A 12 18.107 -1.053 0.392 1.00 44.22 C ATOM 183 OE1 GLU A 12 17.220 -1.628 -0.272 1.00 65.43 O ATOM 184 OE2 GLU A 12 19.093 -1.646 0.878 1.00 44.04 O ATOM 0 H GLU A 12 17.011 2.831 -2.386 1.00 31.25 H new ATOM 0 HA GLU A 12 16.132 2.626 0.324 1.00 12.10 H new ATOM 0 HB2 GLU A 12 16.554 0.633 -0.961 1.00 72.31 H new ATOM 0 HB3 GLU A 12 18.170 1.163 -1.384 1.00 72.31 H new ATOM 0 HG2 GLU A 12 18.961 0.850 0.868 1.00 3.03 H new ATOM 0 HG3 GLU A 12 17.335 0.621 1.479 1.00 3.03 H new ATOM 191 N ILE A 13 19.253 3.579 -0.236 1.00 60.24 N ATOM 192 CA ILE A 13 20.398 4.249 0.368 1.00 34.24 C ATOM 193 C ILE A 13 19.998 5.599 0.954 1.00 70.02 C ATOM 194 O ILE A 13 20.514 6.014 1.991 1.00 13.31 O ATOM 195 CB ILE A 13 21.531 4.460 -0.653 1.00 73.10 C ATOM 196 CG1 ILE A 13 21.975 3.118 -1.239 1.00 52.24 C ATOM 197 CG2 ILE A 13 22.705 5.174 -0.001 1.00 63.01 C ATOM 198 CD1 ILE A 13 22.911 3.255 -2.420 1.00 32.23 C ATOM 0 H ILE A 13 19.380 3.328 -1.217 1.00 60.24 H new ATOM 0 HA ILE A 13 20.758 3.601 1.167 1.00 34.24 H new ATOM 0 HB ILE A 13 21.157 5.084 -1.465 1.00 73.10 H new ATOM 0 HG12 ILE A 13 22.468 2.536 -0.460 1.00 52.24 H new ATOM 0 HG13 ILE A 13 21.094 2.556 -1.547 1.00 52.24 H new ATOM 0 HG21 ILE A 13 23.498 5.316 -0.735 1.00 63.01 H new ATOM 0 HG22 ILE A 13 22.379 6.145 0.373 1.00 63.01 H new ATOM 0 HG23 ILE A 13 23.081 4.574 0.828 1.00 63.01 H new ATOM 0 HD11 ILE A 13 23.185 2.265 -2.784 1.00 32.23 H new ATOM 0 HD12 ILE A 13 22.414 3.810 -3.216 1.00 32.23 H new ATOM 0 HD13 ILE A 13 23.810 3.789 -2.112 1.00 32.23 H new ATOM 210 N ALA A 14 19.074 6.279 0.282 1.00 24.13 N ATOM 211 CA ALA A 14 18.602 7.581 0.738 1.00 62.52 C ATOM 212 C ALA A 14 17.770 7.449 2.009 1.00 73.44 C ATOM 213 O ALA A 14 17.868 8.275 2.916 1.00 54.52 O ATOM 214 CB ALA A 14 17.794 8.261 -0.357 1.00 11.32 C ATOM 0 H ALA A 14 18.638 5.950 -0.579 1.00 24.13 H new ATOM 0 HA ALA A 14 19.472 8.196 0.968 1.00 62.52 H new ATOM 0 HB1 ALA A 14 17.447 9.232 -0.004 1.00 11.32 H new ATOM 0 HB2 ALA A 14 18.420 8.398 -1.239 1.00 11.32 H new ATOM 0 HB3 ALA A 14 16.935 7.641 -0.614 1.00 11.32 H new ATOM 220 N CYS A 15 16.950 6.404 2.068 1.00 50.54 N ATOM 221 CA CYS A 15 16.099 6.164 3.227 1.00 51.34 C ATOM 222 C CYS A 15 16.922 5.673 4.414 1.00 44.52 C ATOM 223 O CYS A 15 16.664 6.044 5.558 1.00 13.20 O ATOM 224 CB CYS A 15 15.014 5.140 2.886 1.00 45.32 C ATOM 225 SG CYS A 15 13.482 5.872 2.227 1.00 72.22 S ATOM 0 H CYS A 15 16.857 5.710 1.326 1.00 50.54 H new ATOM 0 HA CYS A 15 15.626 7.107 3.501 1.00 51.34 H new ATOM 0 HB2 CYS A 15 15.411 4.436 2.155 1.00 45.32 H new ATOM 0 HB3 CYS A 15 14.774 4.568 3.782 1.00 45.32 H new ATOM 230 N GLY A 16 17.917 4.837 4.132 1.00 35.40 N ATOM 231 CA GLY A 16 18.763 4.309 5.186 1.00 71.50 C ATOM 232 C GLY A 16 19.389 5.402 6.029 1.00 31.42 C ATOM 233 O GLY A 16 19.426 5.303 7.255 1.00 11.14 O ATOM 0 H GLY A 16 18.152 4.516 3.193 1.00 35.40 H new ATOM 0 HA2 GLY A 16 18.173 3.653 5.827 1.00 71.50 H new ATOM 0 HA3 GLY A 16 19.551 3.699 4.744 1.00 71.50 H new ATOM 237 N GLN A 17 19.883 6.445 5.371 1.00 63.12 N ATOM 238 CA GLN A 17 20.513 7.560 6.069 1.00 70.42 C ATOM 239 C GLN A 17 19.492 8.325 6.904 1.00 2.22 C ATOM 240 O GLN A 17 19.671 8.507 8.109 1.00 60.21 O ATOM 241 CB GLN A 17 21.181 8.503 5.068 1.00 44.52 C ATOM 242 CG GLN A 17 22.485 7.965 4.501 1.00 2.11 C ATOM 243 CD GLN A 17 23.431 9.067 4.065 1.00 71.31 C ATOM 244 OE1 GLN A 17 23.530 10.109 4.713 1.00 35.13 O ATOM 245 NE2 GLN A 17 24.133 8.842 2.961 1.00 63.43 N ATOM 0 H GLN A 17 19.859 6.542 4.356 1.00 63.12 H new ATOM 0 HA GLN A 17 21.272 7.155 6.738 1.00 70.42 H new ATOM 0 HB2 GLN A 17 20.490 8.697 4.247 1.00 44.52 H new ATOM 0 HB3 GLN A 17 21.373 9.459 5.555 1.00 44.52 H new ATOM 0 HG2 GLN A 17 22.976 7.346 5.253 1.00 2.11 H new ATOM 0 HG3 GLN A 17 22.268 7.320 3.650 1.00 2.11 H new ATOM 0 HE21 GLN A 17 24.020 7.964 2.455 1.00 63.43 H new ATOM 0 HE22 GLN A 17 24.786 9.547 2.619 1.00 63.43 H new ATOM 254 N CYS A 18 18.421 8.773 6.257 1.00 65.32 N ATOM 255 CA CYS A 18 17.372 9.520 6.939 1.00 73.21 C ATOM 256 C CYS A 18 16.798 8.714 8.101 1.00 4.43 C ATOM 257 O CYS A 18 16.379 9.277 9.113 1.00 54.24 O ATOM 258 CB CYS A 18 16.256 9.884 5.957 1.00 2.34 C ATOM 259 SG CYS A 18 16.456 11.519 5.178 1.00 65.53 S ATOM 0 H CYS A 18 18.257 8.631 5.260 1.00 65.32 H new ATOM 0 HA CYS A 18 17.811 10.435 7.336 1.00 73.21 H new ATOM 0 HB2 CYS A 18 16.211 9.124 5.177 1.00 2.34 H new ATOM 0 HB3 CYS A 18 15.301 9.858 6.482 1.00 2.34 H new ATOM 264 N ARG A 19 16.784 7.394 7.949 1.00 4.21 N ATOM 265 CA ARG A 19 16.262 6.511 8.985 1.00 1.20 C ATOM 266 C ARG A 19 17.012 6.711 10.299 1.00 65.34 C ATOM 267 O ARG A 19 16.423 6.649 11.378 1.00 73.15 O ATOM 268 CB ARG A 19 16.368 5.051 8.541 1.00 22.05 C ATOM 269 CG ARG A 19 16.051 4.055 9.645 1.00 63.32 C ATOM 270 CD ARG A 19 16.242 2.622 9.173 1.00 74.31 C ATOM 271 NE ARG A 19 16.826 1.777 10.211 1.00 73.41 N ATOM 272 CZ ARG A 19 17.343 0.576 9.976 1.00 22.12 C ATOM 273 NH1 ARG A 19 17.349 0.082 8.746 1.00 62.02 N ATOM 274 NH2 ARG A 19 17.856 -0.133 10.973 1.00 25.14 N ATOM 0 H ARG A 19 17.128 6.912 7.118 1.00 4.21 H new ATOM 0 HA ARG A 19 15.213 6.760 9.145 1.00 1.20 H new ATOM 0 HB2 ARG A 19 15.688 4.884 7.706 1.00 22.05 H new ATOM 0 HB3 ARG A 19 17.377 4.864 8.173 1.00 22.05 H new ATOM 0 HG2 ARG A 19 16.694 4.245 10.504 1.00 63.32 H new ATOM 0 HG3 ARG A 19 15.023 4.195 9.979 1.00 63.32 H new ATOM 0 HD2 ARG A 19 15.280 2.209 8.868 1.00 74.31 H new ATOM 0 HD3 ARG A 19 16.886 2.613 8.293 1.00 74.31 H new ATOM 0 HE ARG A 19 16.838 2.128 11.169 1.00 73.41 H new ATOM 0 HH11 ARG A 19 16.956 0.624 7.977 1.00 62.02 H new ATOM 0 HH12 ARG A 19 17.747 -0.840 8.569 1.00 62.02 H new ATOM 0 HH21 ARG A 19 17.854 0.244 11.921 1.00 25.14 H new ATOM 0 HH22 ARG A 19 18.253 -1.055 10.792 1.00 25.14 H new ATOM 288 N ASP A 20 18.315 6.949 10.199 1.00 5.51 N ATOM 289 CA ASP A 20 19.147 7.159 11.379 1.00 73.41 C ATOM 290 C ASP A 20 19.039 8.598 11.871 1.00 10.43 C ATOM 291 O ASP A 20 18.810 8.846 13.056 1.00 62.25 O ATOM 292 CB ASP A 20 20.606 6.821 11.068 1.00 74.24 C ATOM 293 CG ASP A 20 20.805 5.351 10.752 1.00 51.54 C ATOM 294 OD1 ASP A 20 20.545 4.953 9.597 1.00 21.23 O ATOM 295 OD2 ASP A 20 21.220 4.600 11.659 1.00 51.10 O ATOM 0 H ASP A 20 18.818 7.001 9.313 1.00 5.51 H new ATOM 0 HA ASP A 20 18.789 6.497 12.167 1.00 73.41 H new ATOM 0 HB2 ASP A 20 20.942 7.420 10.222 1.00 74.24 H new ATOM 0 HB3 ASP A 20 21.229 7.094 11.920 1.00 74.24 H new ATOM 300 N LYS A 21 19.206 9.546 10.955 1.00 63.22 N ATOM 301 CA LYS A 21 19.128 10.962 11.294 1.00 30.31 C ATOM 302 C LYS A 21 17.777 11.298 11.917 1.00 73.02 C ATOM 303 O LYS A 21 17.704 11.755 13.057 1.00 1.44 O ATOM 304 CB LYS A 21 19.355 11.819 10.047 1.00 15.31 C ATOM 305 CG LYS A 21 20.720 11.621 9.412 1.00 1.25 C ATOM 306 CD LYS A 21 21.757 12.551 10.020 1.00 64.24 C ATOM 307 CE LYS A 21 22.284 12.011 11.341 1.00 43.35 C ATOM 308 NZ LYS A 21 23.620 12.577 11.678 1.00 52.13 N ATOM 0 H LYS A 21 19.397 9.359 9.971 1.00 63.22 H new ATOM 0 HA LYS A 21 19.908 11.180 12.023 1.00 30.31 H new ATOM 0 HB2 LYS A 21 18.585 11.587 9.312 1.00 15.31 H new ATOM 0 HB3 LYS A 21 19.236 12.870 10.312 1.00 15.31 H new ATOM 0 HG2 LYS A 21 21.037 10.586 9.543 1.00 1.25 H new ATOM 0 HG3 LYS A 21 20.653 11.801 8.339 1.00 1.25 H new ATOM 0 HD2 LYS A 21 22.585 12.680 9.323 1.00 64.24 H new ATOM 0 HD3 LYS A 21 21.316 13.535 10.178 1.00 64.24 H new ATOM 0 HE2 LYS A 21 21.578 12.247 12.137 1.00 43.35 H new ATOM 0 HE3 LYS A 21 22.353 10.924 11.288 1.00 43.35 H new ATOM 0 HZ1 LYS A 21 23.945 12.185 12.585 1.00 52.13 H new ATOM 0 HZ2 LYS A 21 24.300 12.330 10.931 1.00 52.13 H new ATOM 0 HZ3 LYS A 21 23.549 13.612 11.754 1.00 52.13 H new ATOM 322 N VAL A 22 16.708 11.067 11.161 1.00 51.12 N ATOM 323 CA VAL A 22 15.359 11.343 11.640 1.00 52.23 C ATOM 324 C VAL A 22 15.093 10.642 12.967 1.00 13.53 C ATOM 325 O VAL A 22 14.275 11.096 13.769 1.00 62.33 O ATOM 326 CB VAL A 22 14.298 10.899 10.616 1.00 73.35 C ATOM 327 CG1 VAL A 22 12.901 11.245 11.109 1.00 61.03 C ATOM 328 CG2 VAL A 22 14.567 11.535 9.260 1.00 15.22 C ATOM 0 H VAL A 22 16.750 10.689 10.214 1.00 51.12 H new ATOM 0 HA VAL A 22 15.288 12.421 11.781 1.00 52.23 H new ATOM 0 HB VAL A 22 14.359 9.817 10.502 1.00 73.35 H new ATOM 0 HG11 VAL A 22 12.165 10.924 10.372 1.00 61.03 H new ATOM 0 HG12 VAL A 22 12.713 10.737 12.055 1.00 61.03 H new ATOM 0 HG13 VAL A 22 12.823 12.323 11.254 1.00 61.03 H new ATOM 0 HG21 VAL A 22 13.808 11.210 8.549 1.00 15.22 H new ATOM 0 HG22 VAL A 22 14.535 12.620 9.354 1.00 15.22 H new ATOM 0 HG23 VAL A 22 15.551 11.231 8.904 1.00 15.22 H new ATOM 338 N LYS A 23 15.789 9.534 13.195 1.00 71.13 N ATOM 339 CA LYS A 23 15.631 8.769 14.426 1.00 15.53 C ATOM 340 C LYS A 23 14.174 8.367 14.633 1.00 31.12 C ATOM 341 O LYS A 23 13.585 8.641 15.680 1.00 42.34 O ATOM 342 CB LYS A 23 16.120 9.586 15.624 1.00 1.23 C ATOM 343 CG LYS A 23 17.633 9.625 15.756 1.00 13.44 C ATOM 344 CD LYS A 23 18.062 10.290 17.054 1.00 42.14 C ATOM 345 CE LYS A 23 18.223 11.793 16.883 1.00 23.11 C ATOM 346 NZ LYS A 23 16.908 12.491 16.849 1.00 45.32 N ATOM 0 H LYS A 23 16.469 9.145 12.542 1.00 71.13 H new ATOM 0 HA LYS A 23 16.232 7.863 14.341 1.00 15.53 H new ATOM 0 HB2 LYS A 23 15.745 10.606 15.535 1.00 1.23 H new ATOM 0 HB3 LYS A 23 15.695 9.168 16.536 1.00 1.23 H new ATOM 0 HG2 LYS A 23 18.029 8.610 15.718 1.00 13.44 H new ATOM 0 HG3 LYS A 23 18.059 10.165 14.911 1.00 13.44 H new ATOM 0 HD2 LYS A 23 17.323 10.088 17.829 1.00 42.14 H new ATOM 0 HD3 LYS A 23 19.004 9.858 17.391 1.00 42.14 H new ATOM 0 HE2 LYS A 23 18.824 12.189 17.702 1.00 23.11 H new ATOM 0 HE3 LYS A 23 18.767 11.997 15.961 1.00 23.11 H new ATOM 0 HZ1 LYS A 23 17.011 13.446 17.249 1.00 45.32 H new ATOM 0 HZ2 LYS A 23 16.578 12.561 15.865 1.00 45.32 H new ATOM 0 HZ3 LYS A 23 16.215 11.954 17.409 1.00 45.32 H new ATOM 360 N THR A 24 13.597 7.713 13.630 1.00 70.13 N ATOM 361 CA THR A 24 12.210 7.272 13.702 1.00 53.10 C ATOM 362 C THR A 24 12.057 5.848 13.180 1.00 24.14 C ATOM 363 O THR A 24 12.296 5.579 12.003 1.00 41.01 O ATOM 364 CB THR A 24 11.282 8.203 12.898 1.00 31.14 C ATOM 365 OG1 THR A 24 11.350 9.534 13.422 1.00 21.24 O ATOM 366 CG2 THR A 24 9.845 7.707 12.946 1.00 73.22 C ATOM 0 H THR A 24 14.070 7.477 12.757 1.00 70.13 H new ATOM 0 HA THR A 24 11.923 7.303 14.753 1.00 53.10 H new ATOM 0 HB THR A 24 11.615 8.204 11.860 1.00 31.14 H new ATOM 0 HG1 THR A 24 10.759 10.120 12.905 1.00 21.24 H new ATOM 0 HG21 THR A 24 9.208 8.380 12.372 1.00 73.22 H new ATOM 0 HG22 THR A 24 9.791 6.705 12.520 1.00 73.22 H new ATOM 0 HG23 THR A 24 9.504 7.680 13.981 1.00 73.22 H new ATOM 374 N ASP A 25 11.658 4.939 14.063 1.00 2.13 N ATOM 375 CA ASP A 25 11.472 3.541 13.691 1.00 1.50 C ATOM 376 C ASP A 25 10.368 3.399 12.648 1.00 11.31 C ATOM 377 O ASP A 25 9.264 3.913 12.824 1.00 30.21 O ATOM 378 CB ASP A 25 11.136 2.703 14.925 1.00 0.23 C ATOM 379 CG ASP A 25 9.980 3.280 15.720 1.00 64.45 C ATOM 380 OD1 ASP A 25 10.193 4.282 16.433 1.00 21.33 O ATOM 381 OD2 ASP A 25 8.863 2.728 15.628 1.00 5.00 O ATOM 0 H ASP A 25 11.457 5.145 15.042 1.00 2.13 H new ATOM 0 HA ASP A 25 12.405 3.178 13.259 1.00 1.50 H new ATOM 0 HB2 ASP A 25 10.889 1.688 14.615 1.00 0.23 H new ATOM 0 HB3 ASP A 25 12.016 2.635 15.565 1.00 0.23 H new ATOM 386 N GLY A 26 10.675 2.699 11.560 1.00 33.12 N ATOM 387 CA GLY A 26 9.699 2.503 10.504 1.00 34.14 C ATOM 388 C GLY A 26 9.811 3.545 9.410 1.00 45.24 C ATOM 389 O GLY A 26 9.259 3.376 8.322 1.00 31.04 O ATOM 0 H GLY A 26 11.582 2.264 11.391 1.00 33.12 H new ATOM 0 HA2 GLY A 26 9.831 1.511 10.072 1.00 34.14 H new ATOM 0 HA3 GLY A 26 8.696 2.534 10.930 1.00 34.14 H new ATOM 393 N TYR A 27 10.527 4.627 9.696 1.00 24.34 N ATOM 394 CA TYR A 27 10.707 5.703 8.729 1.00 24.20 C ATOM 395 C TYR A 27 11.232 5.161 7.403 1.00 41.01 C ATOM 396 O TYR A 27 10.726 5.504 6.334 1.00 14.45 O ATOM 397 CB TYR A 27 11.671 6.756 9.279 1.00 34.25 C ATOM 398 CG TYR A 27 11.712 8.026 8.460 1.00 64.43 C ATOM 399 CD1 TYR A 27 10.809 9.056 8.692 1.00 22.31 C ATOM 400 CD2 TYR A 27 12.654 8.195 7.452 1.00 0.03 C ATOM 401 CE1 TYR A 27 10.843 10.217 7.945 1.00 0.42 C ATOM 402 CE2 TYR A 27 12.696 9.354 6.701 1.00 22.25 C ATOM 403 CZ TYR A 27 11.789 10.362 6.951 1.00 34.15 C ATOM 404 OH TYR A 27 11.826 11.517 6.205 1.00 45.22 O ATOM 0 H TYR A 27 10.992 4.782 10.590 1.00 24.34 H new ATOM 0 HA TYR A 27 9.736 6.165 8.554 1.00 24.20 H new ATOM 0 HB2 TYR A 27 11.383 7.002 10.301 1.00 34.25 H new ATOM 0 HB3 TYR A 27 12.673 6.330 9.324 1.00 34.25 H new ATOM 0 HD1 TYR A 27 10.068 8.947 9.470 1.00 22.31 H new ATOM 0 HD2 TYR A 27 13.365 7.407 7.252 1.00 0.03 H new ATOM 0 HE1 TYR A 27 10.133 11.007 8.138 1.00 0.42 H new ATOM 0 HE2 TYR A 27 13.435 9.470 5.922 1.00 22.25 H new ATOM 0 HH TYR A 27 12.533 12.104 6.546 1.00 45.22 H new ATOM 414 N PHE A 28 12.251 4.311 7.480 1.00 12.20 N ATOM 415 CA PHE A 28 12.846 3.721 6.287 1.00 70.22 C ATOM 416 C PHE A 28 11.781 3.052 5.422 1.00 44.52 C ATOM 417 O PHE A 28 11.760 3.222 4.203 1.00 51.45 O ATOM 418 CB PHE A 28 13.917 2.700 6.677 1.00 50.11 C ATOM 419 CG PHE A 28 14.443 1.909 5.514 1.00 42.14 C ATOM 420 CD1 PHE A 28 13.821 0.735 5.119 1.00 45.30 C ATOM 421 CD2 PHE A 28 15.559 2.339 4.814 1.00 2.43 C ATOM 422 CE1 PHE A 28 14.304 0.005 4.049 1.00 3.34 C ATOM 423 CE2 PHE A 28 16.046 1.614 3.743 1.00 24.35 C ATOM 424 CZ PHE A 28 15.417 0.446 3.360 1.00 23.40 C ATOM 0 H PHE A 28 12.682 4.016 8.356 1.00 12.20 H new ATOM 0 HA PHE A 28 13.309 4.521 5.709 1.00 70.22 H new ATOM 0 HB2 PHE A 28 14.746 3.220 7.157 1.00 50.11 H new ATOM 0 HB3 PHE A 28 13.502 2.014 7.415 1.00 50.11 H new ATOM 0 HD1 PHE A 28 12.949 0.387 5.653 1.00 45.30 H new ATOM 0 HD2 PHE A 28 16.054 3.252 5.109 1.00 2.43 H new ATOM 0 HE1 PHE A 28 13.812 -0.909 3.752 1.00 3.34 H new ATOM 0 HE2 PHE A 28 16.917 1.960 3.207 1.00 24.35 H new ATOM 0 HZ PHE A 28 15.795 -0.122 2.523 1.00 23.40 H new ATOM 434 N TYR A 29 10.900 2.292 6.061 1.00 23.44 N ATOM 435 CA TYR A 29 9.834 1.595 5.351 1.00 24.34 C ATOM 436 C TYR A 29 8.734 2.565 4.932 1.00 20.33 C ATOM 437 O TYR A 29 8.001 2.313 3.976 1.00 23.14 O ATOM 438 CB TYR A 29 9.247 0.488 6.229 1.00 1.10 C ATOM 439 CG TYR A 29 8.305 -0.435 5.490 1.00 52.01 C ATOM 440 CD1 TYR A 29 6.953 -0.133 5.375 1.00 44.12 C ATOM 441 CD2 TYR A 29 8.765 -1.609 4.908 1.00 63.43 C ATOM 442 CE1 TYR A 29 6.088 -0.973 4.701 1.00 24.41 C ATOM 443 CE2 TYR A 29 7.908 -2.455 4.231 1.00 70.01 C ATOM 444 CZ TYR A 29 6.571 -2.133 4.131 1.00 54.15 C ATOM 445 OH TYR A 29 5.713 -2.973 3.458 1.00 20.54 O ATOM 0 H TYR A 29 10.902 2.142 7.070 1.00 23.44 H new ATOM 0 HA TYR A 29 10.261 1.149 4.453 1.00 24.34 H new ATOM 0 HB2 TYR A 29 10.062 -0.100 6.651 1.00 1.10 H new ATOM 0 HB3 TYR A 29 8.716 0.942 7.065 1.00 1.10 H new ATOM 0 HD1 TYR A 29 6.572 0.774 5.820 1.00 44.12 H new ATOM 0 HD2 TYR A 29 9.811 -1.865 4.986 1.00 63.43 H new ATOM 0 HE1 TYR A 29 5.040 -0.723 4.621 1.00 24.41 H new ATOM 0 HE2 TYR A 29 8.283 -3.363 3.783 1.00 70.01 H new ATOM 0 HH TYR A 29 6.212 -3.744 3.116 1.00 20.54 H new ATOM 455 N GLU A 30 8.626 3.675 5.655 1.00 0.13 N ATOM 456 CA GLU A 30 7.615 4.683 5.359 1.00 3.50 C ATOM 457 C GLU A 30 7.980 5.466 4.100 1.00 34.44 C ATOM 458 O GLU A 30 7.187 5.559 3.162 1.00 23.14 O ATOM 459 CB GLU A 30 7.458 5.642 6.541 1.00 52.41 C ATOM 460 CG GLU A 30 6.296 6.610 6.389 1.00 31.33 C ATOM 461 CD GLU A 30 5.005 6.066 6.970 1.00 52.21 C ATOM 462 OE1 GLU A 30 4.614 4.941 6.594 1.00 14.15 O ATOM 463 OE2 GLU A 30 4.386 6.765 7.799 1.00 53.42 O ATOM 0 H GLU A 30 9.226 3.899 6.449 1.00 0.13 H new ATOM 0 HA GLU A 30 6.668 4.172 5.187 1.00 3.50 H new ATOM 0 HB2 GLU A 30 7.319 5.062 7.453 1.00 52.41 H new ATOM 0 HB3 GLU A 30 8.380 6.210 6.662 1.00 52.41 H new ATOM 0 HG2 GLU A 30 6.544 7.550 6.882 1.00 31.33 H new ATOM 0 HG3 GLU A 30 6.149 6.833 5.332 1.00 31.33 H new ATOM 470 N CYS A 31 9.184 6.027 4.088 1.00 61.23 N ATOM 471 CA CYS A 31 9.655 6.802 2.946 1.00 0.04 C ATOM 472 C CYS A 31 9.766 5.926 1.702 1.00 75.21 C ATOM 473 O CYS A 31 9.640 6.408 0.576 1.00 14.30 O ATOM 474 CB CYS A 31 11.012 7.436 3.259 1.00 13.40 C ATOM 475 SG CYS A 31 12.292 6.243 3.765 1.00 73.25 S ATOM 0 H CYS A 31 9.852 5.960 4.856 1.00 61.23 H new ATOM 0 HA CYS A 31 8.929 7.591 2.750 1.00 0.04 H new ATOM 0 HB2 CYS A 31 11.361 7.975 2.378 1.00 13.40 H new ATOM 0 HB3 CYS A 31 10.883 8.172 4.053 1.00 13.40 H new ATOM 480 N CYS A 32 10.001 4.635 1.913 1.00 45.31 N ATOM 481 CA CYS A 32 10.129 3.690 0.810 1.00 4.41 C ATOM 482 C CYS A 32 8.811 3.556 0.054 1.00 70.44 C ATOM 483 O CYS A 32 8.791 3.197 -1.124 1.00 63.33 O ATOM 484 CB CYS A 32 10.573 2.322 1.332 1.00 52.31 C ATOM 485 SG CYS A 32 12.379 2.093 1.375 1.00 25.13 S ATOM 0 H CYS A 32 10.107 4.219 2.838 1.00 45.31 H new ATOM 0 HA CYS A 32 10.884 4.071 0.123 1.00 4.41 H new ATOM 0 HB2 CYS A 32 10.176 2.182 2.337 1.00 52.31 H new ATOM 0 HB3 CYS A 32 10.134 1.546 0.705 1.00 52.31 H new ATOM 490 N THR A 33 7.709 3.846 0.739 1.00 44.31 N ATOM 491 CA THR A 33 6.387 3.757 0.133 1.00 13.24 C ATOM 492 C THR A 33 5.624 5.069 0.283 1.00 61.52 C ATOM 493 O THR A 33 4.398 5.100 0.180 1.00 32.43 O ATOM 494 CB THR A 33 5.558 2.620 0.760 1.00 53.03 C ATOM 495 OG1 THR A 33 5.143 2.986 2.080 1.00 11.34 O ATOM 496 CG2 THR A 33 6.363 1.330 0.815 1.00 53.42 C ATOM 0 H THR A 33 7.706 4.145 1.714 1.00 44.31 H new ATOM 0 HA THR A 33 6.538 3.546 -0.926 1.00 13.24 H new ATOM 0 HB THR A 33 4.679 2.455 0.137 1.00 53.03 H new ATOM 0 HG1 THR A 33 4.615 2.258 2.471 1.00 11.34 H new ATOM 0 HG21 THR A 33 5.757 0.542 1.262 1.00 53.42 H new ATOM 0 HG22 THR A 33 6.652 1.038 -0.195 1.00 53.42 H new ATOM 0 HG23 THR A 33 7.258 1.485 1.418 1.00 53.42 H new ATOM 504 N SER A 34 6.358 6.150 0.525 1.00 13.20 N ATOM 505 CA SER A 34 5.749 7.465 0.692 1.00 63.14 C ATOM 506 C SER A 34 6.505 8.519 -0.112 1.00 72.11 C ATOM 507 O SER A 34 7.581 8.965 0.286 1.00 51.41 O ATOM 508 CB SER A 34 5.725 7.855 2.171 1.00 42.33 C ATOM 509 OG SER A 34 5.129 9.128 2.353 1.00 44.15 O ATOM 0 H SER A 34 7.374 6.142 0.610 1.00 13.20 H new ATOM 0 HA SER A 34 4.725 7.415 0.321 1.00 63.14 H new ATOM 0 HB2 SER A 34 5.172 7.107 2.739 1.00 42.33 H new ATOM 0 HB3 SER A 34 6.742 7.866 2.564 1.00 42.33 H new ATOM 0 HG SER A 34 5.274 9.428 3.274 1.00 44.15 H new ATOM 515 N ASP A 35 5.933 8.912 -1.245 1.00 62.41 N ATOM 516 CA ASP A 35 6.551 9.914 -2.106 1.00 32.13 C ATOM 517 C ASP A 35 6.595 11.272 -1.413 1.00 12.31 C ATOM 518 O ASP A 35 7.497 12.074 -1.654 1.00 1.20 O ATOM 519 CB ASP A 35 5.786 10.025 -3.425 1.00 52.14 C ATOM 520 CG ASP A 35 6.181 8.948 -4.416 1.00 44.25 C ATOM 521 OD1 ASP A 35 7.324 8.995 -4.919 1.00 53.05 O ATOM 522 OD2 ASP A 35 5.349 8.058 -4.688 1.00 41.24 O ATOM 0 H ASP A 35 5.043 8.552 -1.589 1.00 62.41 H new ATOM 0 HA ASP A 35 7.574 9.599 -2.314 1.00 32.13 H new ATOM 0 HB2 ASP A 35 4.716 9.958 -3.228 1.00 52.14 H new ATOM 0 HB3 ASP A 35 5.968 11.005 -3.866 1.00 52.14 H new ATOM 527 N SER A 36 5.614 11.524 -0.552 1.00 53.12 N ATOM 528 CA SER A 36 5.538 12.787 0.172 1.00 14.40 C ATOM 529 C SER A 36 6.601 12.852 1.265 1.00 54.25 C ATOM 530 O SER A 36 7.329 13.839 1.382 1.00 34.41 O ATOM 531 CB SER A 36 4.148 12.965 0.786 1.00 34.30 C ATOM 532 OG SER A 36 3.153 13.055 -0.220 1.00 25.21 O ATOM 0 H SER A 36 4.861 10.870 -0.339 1.00 53.12 H new ATOM 0 HA SER A 36 5.720 13.595 -0.537 1.00 14.40 H new ATOM 0 HB2 SER A 36 3.928 12.125 1.445 1.00 34.30 H new ATOM 0 HB3 SER A 36 4.131 13.865 1.400 1.00 34.30 H new ATOM 0 HG SER A 36 2.274 13.167 0.198 1.00 25.21 H new ATOM 538 N THR A 37 6.685 11.793 2.063 1.00 34.15 N ATOM 539 CA THR A 37 7.657 11.728 3.147 1.00 14.35 C ATOM 540 C THR A 37 9.077 11.906 2.624 1.00 40.14 C ATOM 541 O THR A 37 9.966 12.352 3.350 1.00 60.54 O ATOM 542 CB THR A 37 7.565 10.390 3.905 1.00 12.43 C ATOM 543 OG1 THR A 37 6.253 10.228 4.455 1.00 13.04 O ATOM 544 CG2 THR A 37 8.599 10.328 5.019 1.00 33.54 C ATOM 0 H THR A 37 6.091 10.968 1.979 1.00 34.15 H new ATOM 0 HA THR A 37 7.421 12.542 3.832 1.00 14.35 H new ATOM 0 HB THR A 37 7.765 9.583 3.200 1.00 12.43 H new ATOM 0 HG1 THR A 37 6.202 9.374 4.934 1.00 13.04 H new ATOM 0 HG21 THR A 37 8.515 9.374 5.540 1.00 33.54 H new ATOM 0 HG22 THR A 37 9.598 10.423 4.594 1.00 33.54 H new ATOM 0 HG23 THR A 37 8.425 11.143 5.722 1.00 33.54 H new ATOM 552 N PHE A 38 9.284 11.556 1.359 1.00 63.25 N ATOM 553 CA PHE A 38 10.598 11.677 0.737 1.00 20.32 C ATOM 554 C PHE A 38 10.985 13.143 0.563 1.00 33.54 C ATOM 555 O PHE A 38 12.160 13.501 0.644 1.00 32.34 O ATOM 556 CB PHE A 38 10.611 10.970 -0.620 1.00 31.12 C ATOM 557 CG PHE A 38 11.991 10.631 -1.106 1.00 31.41 C ATOM 558 CD1 PHE A 38 12.777 9.719 -0.419 1.00 51.14 C ATOM 559 CD2 PHE A 38 12.502 11.223 -2.250 1.00 30.44 C ATOM 560 CE1 PHE A 38 14.047 9.406 -0.864 1.00 64.13 C ATOM 561 CE2 PHE A 38 13.772 10.913 -2.700 1.00 33.05 C ATOM 562 CZ PHE A 38 14.545 10.003 -2.006 1.00 71.53 C ATOM 0 H PHE A 38 8.559 11.186 0.744 1.00 63.25 H new ATOM 0 HA PHE A 38 11.328 11.202 1.393 1.00 20.32 H new ATOM 0 HB2 PHE A 38 10.024 10.054 -0.549 1.00 31.12 H new ATOM 0 HB3 PHE A 38 10.121 11.606 -1.357 1.00 31.12 H new ATOM 0 HD1 PHE A 38 12.393 9.248 0.474 1.00 51.14 H new ATOM 0 HD2 PHE A 38 11.901 11.935 -2.796 1.00 30.44 H new ATOM 0 HE1 PHE A 38 14.650 8.695 -0.319 1.00 64.13 H new ATOM 0 HE2 PHE A 38 14.159 11.382 -3.593 1.00 33.05 H new ATOM 0 HZ PHE A 38 15.537 9.758 -2.355 1.00 71.53 H new ATOM 572 N LYS A 39 9.987 13.987 0.323 1.00 21.24 N ATOM 573 CA LYS A 39 10.220 15.414 0.138 1.00 10.24 C ATOM 574 C LYS A 39 11.001 15.995 1.313 1.00 62.22 C ATOM 575 O LYS A 39 12.009 16.677 1.125 1.00 14.33 O ATOM 576 CB LYS A 39 8.889 16.153 -0.017 1.00 52.05 C ATOM 577 CG LYS A 39 8.177 15.854 -1.325 1.00 73.03 C ATOM 578 CD LYS A 39 7.002 16.792 -1.548 1.00 44.20 C ATOM 579 CE LYS A 39 6.629 16.877 -3.020 1.00 15.51 C ATOM 580 NZ LYS A 39 5.369 17.645 -3.229 1.00 23.43 N ATOM 0 H LYS A 39 9.009 13.707 0.252 1.00 21.24 H new ATOM 0 HA LYS A 39 10.810 15.545 -0.769 1.00 10.24 H new ATOM 0 HB2 LYS A 39 8.235 15.885 0.813 1.00 52.05 H new ATOM 0 HB3 LYS A 39 9.068 17.226 0.053 1.00 52.05 H new ATOM 0 HG2 LYS A 39 8.880 15.947 -2.153 1.00 73.03 H new ATOM 0 HG3 LYS A 39 7.825 14.823 -1.321 1.00 73.03 H new ATOM 0 HD2 LYS A 39 6.143 16.445 -0.973 1.00 44.20 H new ATOM 0 HD3 LYS A 39 7.253 17.786 -1.177 1.00 44.20 H new ATOM 0 HE2 LYS A 39 7.440 17.351 -3.573 1.00 15.51 H new ATOM 0 HE3 LYS A 39 6.513 15.871 -3.424 1.00 15.51 H new ATOM 0 HZ1 LYS A 39 5.149 17.681 -4.245 1.00 23.43 H new ATOM 0 HZ2 LYS A 39 4.590 17.179 -2.722 1.00 23.43 H new ATOM 0 HZ3 LYS A 39 5.488 18.613 -2.867 1.00 23.43 H new ATOM 594 N LYS A 40 10.531 15.718 2.525 1.00 44.34 N ATOM 595 CA LYS A 40 11.187 16.210 3.730 1.00 12.25 C ATOM 596 C LYS A 40 12.599 15.646 3.851 1.00 41.53 C ATOM 597 O LYS A 40 13.563 16.392 4.030 1.00 71.31 O ATOM 598 CB LYS A 40 10.370 15.836 4.969 1.00 74.41 C ATOM 599 CG LYS A 40 9.170 16.738 5.202 1.00 22.11 C ATOM 600 CD LYS A 40 8.083 16.499 4.168 1.00 43.15 C ATOM 601 CE LYS A 40 6.816 17.272 4.502 1.00 65.15 C ATOM 602 NZ LYS A 40 7.077 18.731 4.640 1.00 4.43 N ATOM 0 H LYS A 40 9.698 15.155 2.698 1.00 44.34 H new ATOM 0 HA LYS A 40 11.253 17.296 3.659 1.00 12.25 H new ATOM 0 HB2 LYS A 40 10.026 14.806 4.870 1.00 74.41 H new ATOM 0 HB3 LYS A 40 11.017 15.873 5.845 1.00 74.41 H new ATOM 0 HG2 LYS A 40 8.769 16.561 6.200 1.00 22.11 H new ATOM 0 HG3 LYS A 40 9.485 17.781 5.165 1.00 22.11 H new ATOM 0 HD2 LYS A 40 8.444 16.798 3.184 1.00 43.15 H new ATOM 0 HD3 LYS A 40 7.857 15.434 4.115 1.00 43.15 H new ATOM 0 HE2 LYS A 40 6.074 17.108 3.721 1.00 65.15 H new ATOM 0 HE3 LYS A 40 6.391 16.890 5.430 1.00 65.15 H new ATOM 0 HZ1 LYS A 40 6.173 19.240 4.716 1.00 4.43 H new ATOM 0 HZ2 LYS A 40 7.644 18.903 5.495 1.00 4.43 H new ATOM 0 HZ3 LYS A 40 7.597 19.071 3.806 1.00 4.43 H new ATOM 616 N CYS A 41 12.715 14.327 3.750 1.00 70.44 N ATOM 617 CA CYS A 41 14.009 13.663 3.846 1.00 62.51 C ATOM 618 C CYS A 41 14.993 14.238 2.831 1.00 53.11 C ATOM 619 O CYS A 41 16.181 14.381 3.117 1.00 62.15 O ATOM 620 CB CYS A 41 13.851 12.157 3.622 1.00 4.25 C ATOM 621 SG CYS A 41 15.429 11.253 3.507 1.00 53.20 S ATOM 0 H CYS A 41 11.928 13.696 3.601 1.00 70.44 H new ATOM 0 HA CYS A 41 14.404 13.836 4.847 1.00 62.51 H new ATOM 0 HB2 CYS A 41 13.264 11.739 4.439 1.00 4.25 H new ATOM 0 HB3 CYS A 41 13.284 11.994 2.706 1.00 4.25 H new ATOM 626 N GLN A 42 14.488 14.566 1.646 1.00 14.32 N ATOM 627 CA GLN A 42 15.322 15.126 0.589 1.00 33.21 C ATOM 628 C GLN A 42 16.012 16.402 1.059 1.00 64.13 C ATOM 629 O GLN A 42 17.149 16.681 0.676 1.00 55.44 O ATOM 630 CB GLN A 42 14.479 15.416 -0.654 1.00 65.45 C ATOM 631 CG GLN A 42 14.360 14.230 -1.598 1.00 65.05 C ATOM 632 CD GLN A 42 15.541 14.115 -2.542 1.00 62.33 C ATOM 633 OE1 GLN A 42 16.679 13.927 -2.111 1.00 62.43 O ATOM 634 NE2 GLN A 42 15.276 14.227 -3.839 1.00 22.13 N ATOM 0 H GLN A 42 13.506 14.454 1.394 1.00 14.32 H new ATOM 0 HA GLN A 42 16.088 14.392 0.337 1.00 33.21 H new ATOM 0 HB2 GLN A 42 13.481 15.723 -0.342 1.00 65.45 H new ATOM 0 HB3 GLN A 42 14.918 16.256 -1.193 1.00 65.45 H new ATOM 0 HG2 GLN A 42 14.275 13.313 -1.015 1.00 65.05 H new ATOM 0 HG3 GLN A 42 13.443 14.324 -2.179 1.00 65.05 H new ATOM 0 HE21 GLN A 42 14.318 14.382 -4.152 1.00 22.13 H new ATOM 0 HE22 GLN A 42 16.031 14.158 -4.522 1.00 22.13 H new ATOM 643 N ASP A 43 15.319 17.172 1.890 1.00 42.45 N ATOM 644 CA ASP A 43 15.866 18.419 2.412 1.00 1.12 C ATOM 645 C ASP A 43 16.981 18.145 3.416 1.00 24.41 C ATOM 646 O ASP A 43 17.986 18.857 3.455 1.00 72.43 O ATOM 647 CB ASP A 43 14.763 19.249 3.071 1.00 72.51 C ATOM 648 CG ASP A 43 15.208 20.665 3.378 1.00 22.32 C ATOM 649 OD1 ASP A 43 16.281 20.828 3.997 1.00 74.15 O ATOM 650 OD2 ASP A 43 14.484 21.610 3.001 1.00 31.11 O ATOM 0 H ASP A 43 14.377 16.955 2.217 1.00 42.45 H new ATOM 0 HA ASP A 43 16.283 18.981 1.577 1.00 1.12 H new ATOM 0 HB2 ASP A 43 13.894 19.279 2.414 1.00 72.51 H new ATOM 0 HB3 ASP A 43 14.448 18.762 3.994 1.00 72.51 H new ATOM 655 N LEU A 44 16.798 17.109 4.228 1.00 51.12 N ATOM 656 CA LEU A 44 17.788 16.740 5.234 1.00 42.54 C ATOM 657 C LEU A 44 19.111 16.355 4.580 1.00 42.14 C ATOM 658 O LEU A 44 20.168 16.875 4.939 1.00 44.22 O ATOM 659 CB LEU A 44 17.271 15.581 6.086 1.00 34.32 C ATOM 660 CG LEU A 44 15.835 15.711 6.596 1.00 71.32 C ATOM 661 CD1 LEU A 44 15.487 14.549 7.514 1.00 2.42 C ATOM 662 CD2 LEU A 44 15.642 17.038 7.315 1.00 63.11 C ATOM 0 H LEU A 44 15.973 16.510 4.209 1.00 51.12 H new ATOM 0 HA LEU A 44 17.959 17.605 5.875 1.00 42.54 H new ATOM 0 HB2 LEU A 44 17.346 14.665 5.501 1.00 34.32 H new ATOM 0 HB3 LEU A 44 17.931 15.465 6.945 1.00 34.32 H new ATOM 0 HG LEU A 44 15.162 15.684 5.739 1.00 71.32 H new ATOM 0 HD11 LEU A 44 14.462 14.659 7.867 1.00 2.42 H new ATOM 0 HD12 LEU A 44 15.584 13.611 6.967 1.00 2.42 H new ATOM 0 HD13 LEU A 44 16.166 14.543 8.367 1.00 2.42 H new ATOM 0 HD21 LEU A 44 14.614 17.113 7.671 1.00 63.11 H new ATOM 0 HD22 LEU A 44 16.325 17.095 8.163 1.00 63.11 H new ATOM 0 HD23 LEU A 44 15.848 17.858 6.627 1.00 63.11 H new ATOM 674 N LEU A 45 19.045 15.442 3.617 1.00 42.33 N ATOM 675 CA LEU A 45 20.238 14.988 2.910 1.00 51.42 C ATOM 676 C LEU A 45 20.812 16.102 2.040 1.00 70.24 C ATOM 677 O LEU A 45 22.009 16.123 1.749 1.00 34.14 O ATOM 678 CB LEU A 45 19.910 13.769 2.047 1.00 60.32 C ATOM 679 CG LEU A 45 19.271 12.585 2.773 1.00 31.33 C ATOM 680 CD1 LEU A 45 18.543 11.683 1.788 1.00 44.42 C ATOM 681 CD2 LEU A 45 20.324 11.799 3.541 1.00 72.41 C ATOM 0 H LEU A 45 18.178 15.002 3.308 1.00 42.33 H new ATOM 0 HA LEU A 45 20.986 14.709 3.652 1.00 51.42 H new ATOM 0 HB2 LEU A 45 19.239 14.084 1.248 1.00 60.32 H new ATOM 0 HB3 LEU A 45 20.830 13.426 1.574 1.00 60.32 H new ATOM 0 HG LEU A 45 18.543 12.971 3.486 1.00 31.33 H new ATOM 0 HD11 LEU A 45 18.095 10.846 2.324 1.00 44.42 H new ATOM 0 HD12 LEU A 45 17.761 12.251 1.283 1.00 44.42 H new ATOM 0 HD13 LEU A 45 19.250 11.304 1.050 1.00 44.42 H new ATOM 0 HD21 LEU A 45 19.851 10.960 4.052 1.00 72.41 H new ATOM 0 HD22 LEU A 45 21.076 11.424 2.847 1.00 72.41 H new ATOM 0 HD23 LEU A 45 20.800 12.449 4.275 1.00 72.41 H new ATOM 693 N HIS A 46 19.951 17.027 1.628 1.00 43.43 N ATOM 694 CA HIS A 46 20.374 18.146 0.793 1.00 55.33 C ATOM 695 C HIS A 46 20.483 19.427 1.615 1.00 20.20 C ATOM 696 O HIS A 46 19.519 20.184 1.734 1.00 71.32 O ATOM 697 CB HIS A 46 19.390 18.349 -0.360 1.00 50.32 C ATOM 698 CG HIS A 46 19.887 19.292 -1.413 1.00 10.05 C ATOM 699 ND1 HIS A 46 19.047 20.052 -2.199 1.00 45.40 N ATOM 700 CD2 HIS A 46 21.146 19.597 -1.805 1.00 61.40 C ATOM 701 CE1 HIS A 46 19.769 20.782 -3.031 1.00 14.51 C ATOM 702 NE2 HIS A 46 21.045 20.525 -2.812 1.00 24.10 N ATOM 0 H HIS A 46 18.957 17.024 1.858 1.00 43.43 H new ATOM 0 HA HIS A 46 21.357 17.912 0.386 1.00 55.33 H new ATOM 0 HB2 HIS A 46 19.177 17.384 -0.820 1.00 50.32 H new ATOM 0 HB3 HIS A 46 18.448 18.726 0.039 1.00 50.32 H new ATOM 0 HD2 HIS A 46 22.060 19.187 -1.401 1.00 61.40 H new ATOM 0 HE1 HIS A 46 19.381 21.472 -3.766 1.00 14.51 H new ATOM 0 HE2 HIS A 46 21.829 20.947 -3.310 1.00 24.10 H new TER 710 HIS A 46