USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 340 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 Single : A 1 LYS N :NH3+ 168:sc= 1.28 (180deg=1.24) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0.00188 USER MOD Single : A 5 ASN : amide:sc= 0.0513 X(o=0.051,f=0) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= -0.17 USER MOD Single : A 23 HIS : no HE2:sc= -0.222 K(o=-0.22,f=-2.9!) USER MOD Single : A 25 LYS NZ :NH3+ -144:sc= 1.24 (180deg=0.722) USER MOD Single : A 26 ASN : amide:sc= 0.0476 K(o=0.048,f=-0.71) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 HIS : no HD1:sc= -0.124 X(o=-0.12,f=-0.13) USER MOD Single : A 32 SER OG : rot 180:sc= -0.249 USER MOD Single : A 44 THR OG1 : rot -94:sc= 1.16 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 ASN : amide:sc= -0.962 K(o=-0.96,f=-5.9!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 12.124 11.560 2.505 1.00 0.00 N ATOM 2 CA LYS A 1 10.745 11.953 2.290 1.00 0.00 C ATOM 3 C LYS A 1 9.980 10.717 1.893 1.00 0.00 C ATOM 4 O LYS A 1 10.553 9.799 1.351 1.00 0.00 O ATOM 5 CB LYS A 1 10.673 13.002 1.161 1.00 0.00 C ATOM 6 CG LYS A 1 9.275 13.546 0.883 1.00 0.00 C ATOM 7 CD LYS A 1 9.271 14.492 -0.301 1.00 0.00 C ATOM 8 CE LYS A 1 7.883 15.061 -0.546 1.00 0.00 C ATOM 9 NZ LYS A 1 7.844 15.927 -1.740 1.00 0.00 N ATOM 0 H1 LYS A 1 12.719 12.409 2.581 1.00 0.00 H new ATOM 0 H2 LYS A 1 12.195 11.008 3.384 1.00 0.00 H new ATOM 0 H3 LYS A 1 12.448 10.980 1.705 1.00 0.00 H new ATOM 0 HA LYS A 1 10.322 12.392 3.194 1.00 0.00 H new ATOM 0 HB2 LYS A 1 11.328 13.835 1.416 1.00 0.00 H new ATOM 0 HB3 LYS A 1 11.064 12.558 0.246 1.00 0.00 H new ATOM 0 HG2 LYS A 1 8.593 12.718 0.690 1.00 0.00 H new ATOM 0 HG3 LYS A 1 8.904 14.066 1.766 1.00 0.00 H new ATOM 0 HD2 LYS A 1 9.974 15.306 -0.122 1.00 0.00 H new ATOM 0 HD3 LYS A 1 9.613 13.965 -1.192 1.00 0.00 H new ATOM 0 HE2 LYS A 1 7.172 14.244 -0.668 1.00 0.00 H new ATOM 0 HE3 LYS A 1 7.566 15.632 0.327 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 6.880 16.294 -1.871 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 8.503 16.722 -1.614 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 8.122 15.376 -2.577 1.00 0.00 H new ATOM 25 N THR A 2 8.723 10.654 2.187 1.00 0.00 N ATOM 26 CA THR A 2 7.959 9.531 1.779 1.00 0.00 C ATOM 27 C THR A 2 7.095 9.859 0.579 1.00 0.00 C ATOM 28 O THR A 2 6.430 10.901 0.539 1.00 0.00 O ATOM 29 CB THR A 2 7.128 8.959 2.936 1.00 0.00 C ATOM 30 OG1 THR A 2 6.544 10.035 3.704 1.00 0.00 O ATOM 31 CG2 THR A 2 7.990 8.080 3.831 1.00 0.00 C ATOM 0 H THR A 2 8.209 11.366 2.706 1.00 0.00 H new ATOM 0 HA THR A 2 8.660 8.754 1.474 1.00 0.00 H new ATOM 0 HB THR A 2 6.328 8.346 2.520 1.00 0.00 H new ATOM 0 HG1 THR A 2 6.014 9.662 4.439 1.00 0.00 H new ATOM 0 HG21 THR A 2 7.383 7.684 4.645 1.00 0.00 H new ATOM 0 HG22 THR A 2 8.397 7.255 3.247 1.00 0.00 H new ATOM 0 HG23 THR A 2 8.808 8.671 4.243 1.00 0.00 H new ATOM 39 N CYS A 3 7.161 9.015 -0.399 1.00 0.00 N ATOM 40 CA CYS A 3 6.349 9.123 -1.579 1.00 0.00 C ATOM 41 C CYS A 3 5.209 8.168 -1.381 1.00 0.00 C ATOM 42 O CYS A 3 5.397 7.112 -0.765 1.00 0.00 O ATOM 43 CB CYS A 3 7.150 8.739 -2.819 1.00 0.00 C ATOM 44 SG CYS A 3 8.673 9.712 -3.061 1.00 0.00 S ATOM 0 H CYS A 3 7.792 8.213 -0.405 1.00 0.00 H new ATOM 0 HA CYS A 3 5.999 10.144 -1.728 1.00 0.00 H new ATOM 0 HB2 CYS A 3 7.414 7.683 -2.754 1.00 0.00 H new ATOM 0 HB3 CYS A 3 6.515 8.855 -3.697 1.00 0.00 H new ATOM 49 N GLU A 4 4.058 8.502 -1.857 1.00 0.00 N ATOM 50 CA GLU A 4 2.906 7.704 -1.590 1.00 0.00 C ATOM 51 C GLU A 4 1.957 7.801 -2.766 1.00 0.00 C ATOM 52 O GLU A 4 1.464 8.890 -3.091 1.00 0.00 O ATOM 53 CB GLU A 4 2.282 8.211 -0.292 1.00 0.00 C ATOM 54 CG GLU A 4 1.169 7.381 0.278 1.00 0.00 C ATOM 55 CD GLU A 4 0.763 7.904 1.623 1.00 0.00 C ATOM 56 OE1 GLU A 4 -0.210 8.669 1.710 1.00 0.00 O ATOM 57 OE2 GLU A 4 1.450 7.602 2.617 1.00 0.00 O ATOM 0 H GLU A 4 3.887 9.325 -2.435 1.00 0.00 H new ATOM 0 HA GLU A 4 3.157 6.651 -1.465 1.00 0.00 H new ATOM 0 HB2 GLU A 4 3.069 8.290 0.458 1.00 0.00 H new ATOM 0 HB3 GLU A 4 1.904 9.219 -0.465 1.00 0.00 H new ATOM 0 HG2 GLU A 4 0.314 7.395 -0.398 1.00 0.00 H new ATOM 0 HG3 GLU A 4 1.489 6.343 0.366 1.00 0.00 H new ATOM 64 N ASN A 5 1.737 6.688 -3.416 1.00 0.00 N ATOM 65 CA ASN A 5 0.913 6.638 -4.614 1.00 0.00 C ATOM 66 C ASN A 5 -0.038 5.470 -4.563 1.00 0.00 C ATOM 67 O ASN A 5 0.133 4.557 -3.749 1.00 0.00 O ATOM 68 CB ASN A 5 1.781 6.556 -5.893 1.00 0.00 C ATOM 69 CG ASN A 5 2.743 5.364 -5.923 1.00 0.00 C ATOM 70 OD1 ASN A 5 3.887 5.468 -5.471 1.00 0.00 O ATOM 71 ND2 ASN A 5 2.310 4.245 -6.455 1.00 0.00 N ATOM 0 H ASN A 5 2.121 5.785 -3.136 1.00 0.00 H new ATOM 0 HA ASN A 5 0.336 7.562 -4.650 1.00 0.00 H new ATOM 0 HB2 ASN A 5 1.124 6.501 -6.761 1.00 0.00 H new ATOM 0 HB3 ASN A 5 2.357 7.476 -5.987 1.00 0.00 H new ATOM 0 HD21 ASN A 5 2.924 3.432 -6.503 1.00 0.00 H new ATOM 0 HD22 ASN A 5 1.359 4.188 -6.821 1.00 0.00 H new ATOM 78 N LEU A 6 -1.031 5.495 -5.428 1.00 0.00 N ATOM 79 CA LEU A 6 -2.017 4.446 -5.489 1.00 0.00 C ATOM 80 C LEU A 6 -1.463 3.174 -6.049 1.00 0.00 C ATOM 81 O LEU A 6 -0.669 3.172 -7.012 1.00 0.00 O ATOM 82 CB LEU A 6 -3.261 4.859 -6.276 1.00 0.00 C ATOM 83 CG LEU A 6 -4.147 5.907 -5.624 1.00 0.00 C ATOM 84 CD1 LEU A 6 -5.327 6.221 -6.502 1.00 0.00 C ATOM 85 CD2 LEU A 6 -4.637 5.405 -4.301 1.00 0.00 C ATOM 0 H LEU A 6 -1.174 6.244 -6.106 1.00 0.00 H new ATOM 0 HA LEU A 6 -2.311 4.265 -4.455 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -2.943 5.236 -7.248 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -3.862 3.968 -6.460 1.00 0.00 H new ATOM 0 HG LEU A 6 -3.560 6.814 -5.480 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.950 6.973 -6.019 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -4.976 6.602 -7.461 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -5.911 5.315 -6.664 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -5.272 6.160 -3.838 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -5.211 4.490 -4.449 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -3.786 5.199 -3.652 1.00 0.00 H new ATOM 97 N ALA A 7 -1.870 2.108 -5.445 1.00 0.00 N ATOM 98 CA ALA A 7 -1.498 0.803 -5.856 1.00 0.00 C ATOM 99 C ALA A 7 -2.458 0.301 -6.921 1.00 0.00 C ATOM 100 O ALA A 7 -3.596 -0.061 -6.629 1.00 0.00 O ATOM 101 CB ALA A 7 -1.495 -0.122 -4.663 1.00 0.00 C ATOM 0 H ALA A 7 -2.486 2.125 -4.632 1.00 0.00 H new ATOM 0 HA ALA A 7 -0.495 0.829 -6.282 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -1.209 -1.125 -4.981 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -0.782 0.241 -3.923 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -2.492 -0.151 -4.223 1.00 0.00 H new ATOM 107 N ASP A 8 -2.005 0.316 -8.152 1.00 0.00 N ATOM 108 CA ASP A 8 -2.795 -0.181 -9.285 1.00 0.00 C ATOM 109 C ASP A 8 -2.693 -1.689 -9.329 1.00 0.00 C ATOM 110 O ASP A 8 -3.506 -2.372 -9.949 1.00 0.00 O ATOM 111 CB ASP A 8 -2.301 0.410 -10.622 1.00 0.00 C ATOM 112 CG ASP A 8 -0.873 0.018 -10.962 1.00 0.00 C ATOM 113 OD1 ASP A 8 0.067 0.685 -10.457 1.00 0.00 O ATOM 114 OD2 ASP A 8 -0.664 -0.952 -11.731 1.00 0.00 O ATOM 0 H ASP A 8 -1.083 0.669 -8.410 1.00 0.00 H new ATOM 0 HA ASP A 8 -3.831 0.128 -9.146 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -2.962 0.079 -11.423 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -2.371 1.497 -10.579 1.00 0.00 H new ATOM 119 N THR A 9 -1.679 -2.192 -8.665 1.00 0.00 N ATOM 120 CA THR A 9 -1.427 -3.589 -8.550 1.00 0.00 C ATOM 121 C THR A 9 -2.398 -4.215 -7.528 1.00 0.00 C ATOM 122 O THR A 9 -2.670 -5.417 -7.553 1.00 0.00 O ATOM 123 CB THR A 9 0.019 -3.759 -8.087 1.00 0.00 C ATOM 124 OG1 THR A 9 0.842 -2.867 -8.867 1.00 0.00 O ATOM 125 CG2 THR A 9 0.489 -5.166 -8.321 1.00 0.00 C ATOM 0 H THR A 9 -0.993 -1.614 -8.180 1.00 0.00 H new ATOM 0 HA THR A 9 -1.578 -4.090 -9.506 1.00 0.00 H new ATOM 0 HB THR A 9 0.086 -3.538 -7.022 1.00 0.00 H new ATOM 0 HG1 THR A 9 1.777 -2.956 -8.587 1.00 0.00 H new ATOM 0 HG21 THR A 9 1.521 -5.266 -7.984 1.00 0.00 H new ATOM 0 HG22 THR A 9 -0.143 -5.858 -7.764 1.00 0.00 H new ATOM 0 HG23 THR A 9 0.430 -5.397 -9.385 1.00 0.00 H new ATOM 133 N TYR A 10 -2.951 -3.376 -6.671 1.00 0.00 N ATOM 134 CA TYR A 10 -3.866 -3.823 -5.662 1.00 0.00 C ATOM 135 C TYR A 10 -5.253 -3.936 -6.271 1.00 0.00 C ATOM 136 O TYR A 10 -5.802 -2.956 -6.807 1.00 0.00 O ATOM 137 CB TYR A 10 -3.859 -2.873 -4.464 1.00 0.00 C ATOM 138 CG TYR A 10 -4.724 -3.329 -3.317 1.00 0.00 C ATOM 139 CD1 TYR A 10 -6.013 -2.859 -3.170 1.00 0.00 C ATOM 140 CD2 TYR A 10 -4.247 -4.235 -2.384 1.00 0.00 C ATOM 141 CE1 TYR A 10 -6.807 -3.273 -2.135 1.00 0.00 C ATOM 142 CE2 TYR A 10 -5.038 -4.656 -1.338 1.00 0.00 C ATOM 143 CZ TYR A 10 -6.321 -4.168 -1.222 1.00 0.00 C ATOM 144 OH TYR A 10 -7.126 -4.582 -0.193 1.00 0.00 O ATOM 0 H TYR A 10 -2.773 -2.372 -6.663 1.00 0.00 H new ATOM 0 HA TYR A 10 -3.558 -4.802 -5.296 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -2.834 -2.758 -4.110 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -4.196 -1.889 -4.791 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -6.403 -2.150 -3.886 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -3.241 -4.617 -2.478 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -7.814 -2.894 -2.039 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -4.656 -5.362 -0.616 1.00 0.00 H new ATOM 0 HH TYR A 10 -6.637 -5.218 0.369 1.00 0.00 H new ATOM 154 N LYS A 11 -5.798 -5.114 -6.208 1.00 0.00 N ATOM 155 CA LYS A 11 -7.057 -5.419 -6.831 1.00 0.00 C ATOM 156 C LYS A 11 -8.184 -5.457 -5.803 1.00 0.00 C ATOM 157 O LYS A 11 -8.217 -6.332 -4.915 1.00 0.00 O ATOM 158 CB LYS A 11 -6.916 -6.751 -7.572 1.00 0.00 C ATOM 159 CG LYS A 11 -5.779 -6.720 -8.587 1.00 0.00 C ATOM 160 CD LYS A 11 -5.435 -8.087 -9.138 1.00 0.00 C ATOM 161 CE LYS A 11 -4.250 -7.983 -10.087 1.00 0.00 C ATOM 162 NZ LYS A 11 -3.773 -9.303 -10.537 1.00 0.00 N ATOM 0 H LYS A 11 -5.377 -5.903 -5.717 1.00 0.00 H new ATOM 0 HA LYS A 11 -7.320 -4.637 -7.544 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -6.738 -7.550 -6.852 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -7.851 -6.984 -8.082 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.054 -6.062 -9.411 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -4.893 -6.291 -8.118 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -5.198 -8.768 -8.321 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -6.295 -8.504 -9.662 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -4.534 -7.387 -10.954 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -3.436 -7.455 -9.591 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -2.966 -9.179 -11.181 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -3.476 -9.864 -9.713 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -4.540 -9.798 -11.035 1.00 0.00 H new ATOM 176 N GLY A 12 -9.067 -4.492 -5.900 1.00 0.00 N ATOM 177 CA GLY A 12 -10.207 -4.404 -5.021 1.00 0.00 C ATOM 178 C GLY A 12 -10.111 -3.195 -4.105 1.00 0.00 C ATOM 179 O GLY A 12 -9.080 -2.520 -4.087 1.00 0.00 O ATOM 0 H GLY A 12 -9.015 -3.745 -6.592 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -11.120 -4.342 -5.613 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -10.277 -5.312 -4.421 1.00 0.00 H new ATOM 183 N PRO A 13 -11.178 -2.851 -3.376 1.00 0.00 N ATOM 184 CA PRO A 13 -11.145 -1.779 -2.396 1.00 0.00 C ATOM 185 C PRO A 13 -10.545 -2.289 -1.092 1.00 0.00 C ATOM 186 O PRO A 13 -10.748 -3.456 -0.717 1.00 0.00 O ATOM 187 CB PRO A 13 -12.633 -1.421 -2.188 1.00 0.00 C ATOM 188 CG PRO A 13 -13.395 -2.288 -3.142 1.00 0.00 C ATOM 189 CD PRO A 13 -12.504 -3.447 -3.455 1.00 0.00 C ATOM 0 HA PRO A 13 -10.545 -0.927 -2.716 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -12.940 -1.607 -1.159 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -12.814 -0.365 -2.389 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -14.331 -2.626 -2.698 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -13.651 -1.738 -4.048 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -12.628 -4.260 -2.739 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -12.706 -3.860 -4.443 1.00 0.00 H new ATOM 197 N CYS A 14 -9.813 -1.464 -0.413 1.00 0.00 N ATOM 198 CA CYS A 14 -9.201 -1.892 0.806 1.00 0.00 C ATOM 199 C CYS A 14 -10.137 -1.713 1.982 1.00 0.00 C ATOM 200 O CYS A 14 -10.670 -0.615 2.225 1.00 0.00 O ATOM 201 CB CYS A 14 -7.881 -1.181 1.075 1.00 0.00 C ATOM 202 SG CYS A 14 -7.073 -1.776 2.599 1.00 0.00 S ATOM 0 H CYS A 14 -9.625 -0.497 -0.678 1.00 0.00 H new ATOM 0 HA CYS A 14 -8.985 -2.954 0.685 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -7.211 -1.331 0.229 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -8.058 -0.108 1.155 1.00 0.00 H new ATOM 207 N PHE A 15 -10.369 -2.789 2.687 1.00 0.00 N ATOM 208 CA PHE A 15 -11.167 -2.746 3.878 1.00 0.00 C ATOM 209 C PHE A 15 -10.271 -2.907 5.090 1.00 0.00 C ATOM 210 O PHE A 15 -10.393 -2.177 6.077 1.00 0.00 O ATOM 211 CB PHE A 15 -12.267 -3.813 3.841 1.00 0.00 C ATOM 212 CG PHE A 15 -13.281 -3.575 2.751 1.00 0.00 C ATOM 213 CD1 PHE A 15 -13.130 -4.151 1.500 1.00 0.00 C ATOM 214 CD2 PHE A 15 -14.374 -2.756 2.978 1.00 0.00 C ATOM 215 CE1 PHE A 15 -14.050 -3.913 0.500 1.00 0.00 C ATOM 216 CE2 PHE A 15 -15.298 -2.519 1.984 1.00 0.00 C ATOM 217 CZ PHE A 15 -15.136 -3.096 0.742 1.00 0.00 C ATOM 0 H PHE A 15 -10.011 -3.714 2.451 1.00 0.00 H new ATOM 0 HA PHE A 15 -11.666 -1.779 3.942 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -11.811 -4.793 3.698 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -12.776 -3.836 4.805 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -12.283 -4.793 1.306 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -14.504 -2.297 3.947 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -13.921 -4.366 -0.472 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -16.148 -1.882 2.177 1.00 0.00 H new ATOM 0 HZ PHE A 15 -15.857 -2.909 -0.040 1.00 0.00 H new ATOM 227 N THR A 16 -9.337 -3.814 4.981 1.00 0.00 N ATOM 228 CA THR A 16 -8.406 -4.098 6.031 1.00 0.00 C ATOM 229 C THR A 16 -7.002 -3.662 5.589 1.00 0.00 C ATOM 230 O THR A 16 -6.479 -4.171 4.586 1.00 0.00 O ATOM 231 CB THR A 16 -8.419 -5.606 6.314 1.00 0.00 C ATOM 232 OG1 THR A 16 -9.781 -6.028 6.510 1.00 0.00 O ATOM 233 CG2 THR A 16 -7.614 -5.934 7.556 1.00 0.00 C ATOM 0 H THR A 16 -9.203 -4.383 4.145 1.00 0.00 H new ATOM 0 HA THR A 16 -8.683 -3.557 6.936 1.00 0.00 H new ATOM 0 HB THR A 16 -7.972 -6.126 5.467 1.00 0.00 H new ATOM 0 HG1 THR A 16 -9.802 -6.991 6.690 1.00 0.00 H new ATOM 0 HG21 THR A 16 -7.640 -7.009 7.733 1.00 0.00 H new ATOM 0 HG22 THR A 16 -6.581 -5.614 7.415 1.00 0.00 H new ATOM 0 HG23 THR A 16 -8.041 -5.414 8.414 1.00 0.00 H new ATOM 241 N THR A 17 -6.401 -2.740 6.341 1.00 0.00 N ATOM 242 CA THR A 17 -5.100 -2.171 6.014 1.00 0.00 C ATOM 243 C THR A 17 -4.033 -3.263 5.830 1.00 0.00 C ATOM 244 O THR A 17 -3.239 -3.198 4.899 1.00 0.00 O ATOM 245 CB THR A 17 -4.645 -1.176 7.110 1.00 0.00 C ATOM 246 OG1 THR A 17 -5.675 -0.183 7.338 1.00 0.00 O ATOM 247 CG2 THR A 17 -3.356 -0.470 6.702 1.00 0.00 C ATOM 0 H THR A 17 -6.808 -2.367 7.199 1.00 0.00 H new ATOM 0 HA THR A 17 -5.210 -1.638 5.069 1.00 0.00 H new ATOM 0 HB THR A 17 -4.466 -1.742 8.025 1.00 0.00 H new ATOM 0 HG1 THR A 17 -5.380 0.441 8.034 1.00 0.00 H new ATOM 0 HG21 THR A 17 -3.057 0.224 7.488 1.00 0.00 H new ATOM 0 HG22 THR A 17 -2.569 -1.209 6.551 1.00 0.00 H new ATOM 0 HG23 THR A 17 -3.520 0.080 5.776 1.00 0.00 H new ATOM 255 N GLY A 18 -4.076 -4.288 6.686 1.00 0.00 N ATOM 256 CA GLY A 18 -3.115 -5.386 6.642 1.00 0.00 C ATOM 257 C GLY A 18 -3.010 -6.053 5.279 1.00 0.00 C ATOM 258 O GLY A 18 -1.913 -6.397 4.845 1.00 0.00 O ATOM 0 H GLY A 18 -4.775 -4.377 7.424 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -2.133 -5.009 6.929 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -3.398 -6.135 7.382 1.00 0.00 H new ATOM 262 N SER A 19 -4.135 -6.175 4.589 1.00 0.00 N ATOM 263 CA SER A 19 -4.194 -6.815 3.288 1.00 0.00 C ATOM 264 C SER A 19 -3.407 -5.992 2.251 1.00 0.00 C ATOM 265 O SER A 19 -2.767 -6.534 1.347 1.00 0.00 O ATOM 266 CB SER A 19 -5.651 -6.886 2.868 1.00 0.00 C ATOM 267 OG SER A 19 -6.468 -7.302 3.963 1.00 0.00 O ATOM 0 H SER A 19 -5.036 -5.830 4.920 1.00 0.00 H new ATOM 0 HA SER A 19 -3.756 -7.811 3.345 1.00 0.00 H new ATOM 0 HB2 SER A 19 -5.981 -5.910 2.511 1.00 0.00 H new ATOM 0 HB3 SER A 19 -5.763 -7.584 2.038 1.00 0.00 H new ATOM 0 HG SER A 19 -7.404 -7.341 3.676 1.00 0.00 H new ATOM 273 N CYS A 20 -3.441 -4.697 2.418 1.00 0.00 N ATOM 274 CA CYS A 20 -2.807 -3.781 1.500 1.00 0.00 C ATOM 275 C CYS A 20 -1.359 -3.569 1.904 1.00 0.00 C ATOM 276 O CYS A 20 -0.446 -3.498 1.062 1.00 0.00 O ATOM 277 CB CYS A 20 -3.557 -2.472 1.544 1.00 0.00 C ATOM 278 SG CYS A 20 -3.012 -1.250 0.358 1.00 0.00 S ATOM 0 H CYS A 20 -3.912 -4.242 3.200 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.826 -4.186 0.488 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -4.616 -2.671 1.378 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.465 -2.051 2.545 1.00 0.00 H new ATOM 283 N ASP A 21 -1.155 -3.503 3.204 1.00 0.00 N ATOM 284 CA ASP A 21 0.150 -3.334 3.800 1.00 0.00 C ATOM 285 C ASP A 21 1.046 -4.485 3.403 1.00 0.00 C ATOM 286 O ASP A 21 2.172 -4.282 2.969 1.00 0.00 O ATOM 287 CB ASP A 21 0.006 -3.249 5.322 1.00 0.00 C ATOM 288 CG ASP A 21 1.306 -3.038 6.047 1.00 0.00 C ATOM 289 OD1 ASP A 21 1.695 -3.916 6.851 1.00 0.00 O ATOM 290 OD2 ASP A 21 1.951 -1.985 5.846 1.00 0.00 O ATOM 0 H ASP A 21 -1.909 -3.567 3.888 1.00 0.00 H new ATOM 0 HA ASP A 21 0.604 -2.410 3.442 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -0.672 -2.432 5.568 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -0.456 -4.167 5.685 1.00 0.00 H new ATOM 295 N ASP A 22 0.499 -5.686 3.479 1.00 0.00 N ATOM 296 CA ASP A 22 1.213 -6.911 3.108 1.00 0.00 C ATOM 297 C ASP A 22 1.579 -6.867 1.622 1.00 0.00 C ATOM 298 O ASP A 22 2.699 -7.196 1.233 1.00 0.00 O ATOM 299 CB ASP A 22 0.325 -8.132 3.378 1.00 0.00 C ATOM 300 CG ASP A 22 1.045 -9.452 3.234 1.00 0.00 C ATOM 301 OD1 ASP A 22 1.245 -9.934 2.103 1.00 0.00 O ATOM 302 OD2 ASP A 22 1.393 -10.056 4.263 1.00 0.00 O ATOM 0 H ASP A 22 -0.456 -5.847 3.800 1.00 0.00 H new ATOM 0 HA ASP A 22 2.123 -6.986 3.704 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -0.081 -8.058 4.387 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -0.521 -8.113 2.691 1.00 0.00 H new ATOM 307 N HIS A 23 0.639 -6.384 0.818 1.00 0.00 N ATOM 308 CA HIS A 23 0.801 -6.304 -0.628 1.00 0.00 C ATOM 309 C HIS A 23 1.964 -5.387 -1.010 1.00 0.00 C ATOM 310 O HIS A 23 2.949 -5.836 -1.598 1.00 0.00 O ATOM 311 CB HIS A 23 -0.522 -5.835 -1.295 1.00 0.00 C ATOM 312 CG HIS A 23 -0.480 -5.719 -2.804 1.00 0.00 C ATOM 313 ND1 HIS A 23 -0.900 -6.708 -3.667 1.00 0.00 N ATOM 314 CD2 HIS A 23 -0.065 -4.692 -3.591 1.00 0.00 C ATOM 315 CE1 HIS A 23 -0.728 -6.267 -4.917 1.00 0.00 C ATOM 316 NE2 HIS A 23 -0.223 -5.045 -4.923 1.00 0.00 N ATOM 0 H HIS A 23 -0.260 -6.036 1.152 1.00 0.00 H new ATOM 0 HA HIS A 23 1.039 -7.302 -0.997 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -1.314 -6.532 -1.023 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -0.795 -4.865 -0.880 1.00 0.00 H new ATOM 0 HD1 HIS A 23 -1.276 -7.617 -3.399 1.00 0.00 H new ATOM 0 HD2 HIS A 23 0.326 -3.750 -3.236 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -0.969 -6.834 -5.804 1.00 0.00 H new ATOM 324 N CYS A 24 1.889 -4.139 -0.631 1.00 0.00 N ATOM 325 CA CYS A 24 2.903 -3.193 -1.044 1.00 0.00 C ATOM 326 C CYS A 24 4.272 -3.396 -0.414 1.00 0.00 C ATOM 327 O CYS A 24 5.276 -3.021 -1.004 1.00 0.00 O ATOM 328 CB CYS A 24 2.416 -1.750 -0.984 1.00 0.00 C ATOM 329 SG CYS A 24 1.221 -1.371 -2.311 1.00 0.00 S ATOM 0 H CYS A 24 1.149 -3.753 -0.045 1.00 0.00 H new ATOM 0 HA CYS A 24 3.074 -3.420 -2.096 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.952 -1.565 -0.015 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.269 -1.077 -1.062 1.00 0.00 H new ATOM 334 N LYS A 25 4.340 -4.018 0.745 1.00 0.00 N ATOM 335 CA LYS A 25 5.643 -4.276 1.343 1.00 0.00 C ATOM 336 C LYS A 25 6.293 -5.494 0.714 1.00 0.00 C ATOM 337 O LYS A 25 7.480 -5.490 0.429 1.00 0.00 O ATOM 338 CB LYS A 25 5.556 -4.492 2.842 1.00 0.00 C ATOM 339 CG LYS A 25 5.006 -3.318 3.627 1.00 0.00 C ATOM 340 CD LYS A 25 4.960 -3.621 5.122 1.00 0.00 C ATOM 341 CE LYS A 25 4.261 -4.943 5.383 1.00 0.00 C ATOM 342 NZ LYS A 25 4.038 -5.197 6.808 1.00 0.00 N ATOM 0 H LYS A 25 3.538 -4.348 1.282 1.00 0.00 H new ATOM 0 HA LYS A 25 6.248 -3.389 1.155 1.00 0.00 H new ATOM 0 HB2 LYS A 25 4.929 -5.363 3.033 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.551 -4.727 3.219 1.00 0.00 H new ATOM 0 HG2 LYS A 25 5.625 -2.439 3.451 1.00 0.00 H new ATOM 0 HG3 LYS A 25 4.004 -3.078 3.272 1.00 0.00 H new ATOM 0 HD2 LYS A 25 5.973 -3.655 5.522 1.00 0.00 H new ATOM 0 HD3 LYS A 25 4.438 -2.819 5.644 1.00 0.00 H new ATOM 0 HE2 LYS A 25 3.303 -4.951 4.863 1.00 0.00 H new ATOM 0 HE3 LYS A 25 4.858 -5.753 4.964 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 4.151 -6.213 7.001 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 4.729 -4.659 7.369 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 3.075 -4.900 7.067 1.00 0.00 H new ATOM 356 N ASN A 26 5.510 -6.515 0.471 1.00 0.00 N ATOM 357 CA ASN A 26 6.054 -7.780 -0.008 1.00 0.00 C ATOM 358 C ASN A 26 6.117 -7.859 -1.519 1.00 0.00 C ATOM 359 O ASN A 26 7.160 -8.170 -2.080 1.00 0.00 O ATOM 360 CB ASN A 26 5.266 -8.959 0.570 1.00 0.00 C ATOM 361 CG ASN A 26 5.402 -9.057 2.081 1.00 0.00 C ATOM 362 OD1 ASN A 26 6.448 -8.741 2.647 1.00 0.00 O ATOM 363 ND2 ASN A 26 4.346 -9.445 2.746 1.00 0.00 N ATOM 0 H ASN A 26 4.497 -6.505 0.593 1.00 0.00 H new ATOM 0 HA ASN A 26 7.083 -7.835 0.347 1.00 0.00 H new ATOM 0 HB2 ASN A 26 4.213 -8.853 0.308 1.00 0.00 H new ATOM 0 HB3 ASN A 26 5.616 -9.885 0.115 1.00 0.00 H new ATOM 0 HD21 ASN A 26 4.374 -9.493 3.765 1.00 0.00 H new ATOM 0 HD22 ASN A 26 3.494 -9.700 2.247 1.00 0.00 H new ATOM 370 N LYS A 27 5.022 -7.550 -2.182 1.00 0.00 N ATOM 371 CA LYS A 27 4.962 -7.660 -3.640 1.00 0.00 C ATOM 372 C LYS A 27 5.711 -6.511 -4.286 1.00 0.00 C ATOM 373 O LYS A 27 6.588 -6.714 -5.128 1.00 0.00 O ATOM 374 CB LYS A 27 3.504 -7.635 -4.130 1.00 0.00 C ATOM 375 CG LYS A 27 2.604 -8.716 -3.555 1.00 0.00 C ATOM 376 CD LYS A 27 3.050 -10.105 -3.963 1.00 0.00 C ATOM 377 CE LYS A 27 2.101 -11.150 -3.420 1.00 0.00 C ATOM 378 NZ LYS A 27 2.486 -12.513 -3.814 1.00 0.00 N ATOM 0 H LYS A 27 4.161 -7.221 -1.745 1.00 0.00 H new ATOM 0 HA LYS A 27 5.422 -8.607 -3.921 1.00 0.00 H new ATOM 0 HB2 LYS A 27 3.074 -6.663 -3.889 1.00 0.00 H new ATOM 0 HB3 LYS A 27 3.502 -7.724 -5.216 1.00 0.00 H new ATOM 0 HG2 LYS A 27 2.599 -8.642 -2.468 1.00 0.00 H new ATOM 0 HG3 LYS A 27 1.580 -8.551 -3.891 1.00 0.00 H new ATOM 0 HD2 LYS A 27 3.093 -10.174 -5.050 1.00 0.00 H new ATOM 0 HD3 LYS A 27 4.057 -10.293 -3.592 1.00 0.00 H new ATOM 0 HE2 LYS A 27 2.074 -11.083 -2.332 1.00 0.00 H new ATOM 0 HE3 LYS A 27 1.092 -10.942 -3.777 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 1.806 -13.194 -3.419 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 2.487 -12.587 -4.851 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 3.438 -12.724 -3.451 1.00 0.00 H new ATOM 392 N GLU A 28 5.390 -5.310 -3.854 1.00 0.00 N ATOM 393 CA GLU A 28 5.970 -4.105 -4.437 1.00 0.00 C ATOM 394 C GLU A 28 7.293 -3.724 -3.793 1.00 0.00 C ATOM 395 O GLU A 28 8.041 -2.919 -4.342 1.00 0.00 O ATOM 396 CB GLU A 28 4.979 -2.946 -4.368 1.00 0.00 C ATOM 397 CG GLU A 28 3.726 -3.170 -5.194 1.00 0.00 C ATOM 398 CD GLU A 28 4.052 -3.370 -6.651 1.00 0.00 C ATOM 399 OE1 GLU A 28 4.409 -2.386 -7.332 1.00 0.00 O ATOM 400 OE2 GLU A 28 3.981 -4.515 -7.152 1.00 0.00 O ATOM 0 H GLU A 28 4.728 -5.135 -3.098 1.00 0.00 H new ATOM 0 HA GLU A 28 6.182 -4.327 -5.483 1.00 0.00 H new ATOM 0 HB2 GLU A 28 4.695 -2.783 -3.328 1.00 0.00 H new ATOM 0 HB3 GLU A 28 5.472 -2.036 -4.710 1.00 0.00 H new ATOM 0 HG2 GLU A 28 3.192 -4.042 -4.817 1.00 0.00 H new ATOM 0 HG3 GLU A 28 3.059 -2.315 -5.084 1.00 0.00 H new ATOM 407 N HIS A 29 7.567 -4.313 -2.632 1.00 0.00 N ATOM 408 CA HIS A 29 8.802 -4.079 -1.860 1.00 0.00 C ATOM 409 C HIS A 29 8.935 -2.584 -1.464 1.00 0.00 C ATOM 410 O HIS A 29 10.023 -1.991 -1.465 1.00 0.00 O ATOM 411 CB HIS A 29 10.049 -4.605 -2.626 1.00 0.00 C ATOM 412 CG HIS A 29 11.302 -4.663 -1.791 1.00 0.00 C ATOM 413 ND1 HIS A 29 12.424 -3.892 -2.015 1.00 0.00 N ATOM 414 CD2 HIS A 29 11.584 -5.420 -0.709 1.00 0.00 C ATOM 415 CE1 HIS A 29 13.327 -4.191 -1.087 1.00 0.00 C ATOM 416 NE2 HIS A 29 12.868 -5.119 -0.263 1.00 0.00 N ATOM 0 H HIS A 29 6.933 -4.977 -2.188 1.00 0.00 H new ATOM 0 HA HIS A 29 8.741 -4.648 -0.932 1.00 0.00 H new ATOM 0 HB2 HIS A 29 9.833 -5.603 -3.009 1.00 0.00 H new ATOM 0 HB3 HIS A 29 10.229 -3.964 -3.489 1.00 0.00 H new ATOM 0 HD2 HIS A 29 10.919 -6.144 -0.261 1.00 0.00 H new ATOM 0 HE1 HIS A 29 14.304 -3.737 -1.015 1.00 0.00 H new ATOM 0 HE2 HIS A 29 13.354 -5.529 0.534 1.00 0.00 H new ATOM 424 N LEU A 30 7.826 -1.994 -1.108 1.00 0.00 N ATOM 425 CA LEU A 30 7.805 -0.622 -0.662 1.00 0.00 C ATOM 426 C LEU A 30 7.794 -0.593 0.859 1.00 0.00 C ATOM 427 O LEU A 30 7.891 -1.650 1.501 1.00 0.00 O ATOM 428 CB LEU A 30 6.591 0.120 -1.237 1.00 0.00 C ATOM 429 CG LEU A 30 6.492 0.152 -2.767 1.00 0.00 C ATOM 430 CD1 LEU A 30 5.295 0.973 -3.216 1.00 0.00 C ATOM 431 CD2 LEU A 30 7.780 0.678 -3.393 1.00 0.00 C ATOM 0 H LEU A 30 6.912 -2.447 -1.118 1.00 0.00 H new ATOM 0 HA LEU A 30 8.698 -0.111 -1.022 1.00 0.00 H new ATOM 0 HB2 LEU A 30 5.686 -0.342 -0.843 1.00 0.00 H new ATOM 0 HB3 LEU A 30 6.610 1.147 -0.871 1.00 0.00 H new ATOM 0 HG LEU A 30 6.349 -0.872 -3.113 1.00 0.00 H new ATOM 0 HD11 LEU A 30 5.247 0.980 -4.305 1.00 0.00 H new ATOM 0 HD12 LEU A 30 4.382 0.534 -2.815 1.00 0.00 H new ATOM 0 HD13 LEU A 30 5.397 1.995 -2.850 1.00 0.00 H new ATOM 0 HD21 LEU A 30 7.679 0.689 -4.478 1.00 0.00 H new ATOM 0 HD22 LEU A 30 7.971 1.690 -3.036 1.00 0.00 H new ATOM 0 HD23 LEU A 30 8.611 0.031 -3.112 1.00 0.00 H new ATOM 443 N ARG A 31 7.668 0.587 1.431 1.00 0.00 N ATOM 444 CA ARG A 31 7.711 0.748 2.870 1.00 0.00 C ATOM 445 C ARG A 31 6.473 0.173 3.541 1.00 0.00 C ATOM 446 O ARG A 31 6.581 -0.644 4.454 1.00 0.00 O ATOM 447 CB ARG A 31 7.893 2.223 3.263 1.00 0.00 C ATOM 448 CG ARG A 31 7.854 2.455 4.763 1.00 0.00 C ATOM 449 CD ARG A 31 8.060 3.909 5.133 1.00 0.00 C ATOM 450 NE ARG A 31 7.995 4.094 6.584 1.00 0.00 N ATOM 451 CZ ARG A 31 8.481 5.141 7.265 1.00 0.00 C ATOM 452 NH1 ARG A 31 9.246 6.054 6.663 1.00 0.00 N ATOM 453 NH2 ARG A 31 8.250 5.229 8.567 1.00 0.00 N ATOM 0 H ARG A 31 7.534 1.457 0.915 1.00 0.00 H new ATOM 0 HA ARG A 31 8.576 0.187 3.224 1.00 0.00 H new ATOM 0 HB2 ARG A 31 8.845 2.581 2.872 1.00 0.00 H new ATOM 0 HB3 ARG A 31 7.111 2.817 2.790 1.00 0.00 H new ATOM 0 HG2 ARG A 31 6.895 2.117 5.154 1.00 0.00 H new ATOM 0 HG3 ARG A 31 8.624 1.850 5.241 1.00 0.00 H new ATOM 0 HD2 ARG A 31 9.027 4.249 4.762 1.00 0.00 H new ATOM 0 HD3 ARG A 31 7.300 4.522 4.650 1.00 0.00 H new ATOM 0 HE ARG A 31 7.539 3.360 7.125 1.00 0.00 H new ATOM 0 HH11 ARG A 31 9.468 5.960 5.672 1.00 0.00 H new ATOM 0 HH12 ARG A 31 9.609 6.846 7.194 1.00 0.00 H new ATOM 0 HH21 ARG A 31 7.708 4.505 9.039 1.00 0.00 H new ATOM 0 HH22 ARG A 31 8.614 6.021 9.097 1.00 0.00 H new ATOM 467 N SER A 32 5.306 0.607 3.118 1.00 0.00 N ATOM 468 CA SER A 32 4.051 0.168 3.716 1.00 0.00 C ATOM 469 C SER A 32 2.905 0.409 2.732 1.00 0.00 C ATOM 470 O SER A 32 3.083 1.108 1.730 1.00 0.00 O ATOM 471 CB SER A 32 3.781 0.965 5.014 1.00 0.00 C ATOM 472 OG SER A 32 4.856 0.839 5.944 1.00 0.00 O ATOM 0 H SER A 32 5.194 1.272 2.353 1.00 0.00 H new ATOM 0 HA SER A 32 4.120 -0.894 3.950 1.00 0.00 H new ATOM 0 HB2 SER A 32 3.632 2.017 4.771 1.00 0.00 H new ATOM 0 HB3 SER A 32 2.859 0.610 5.474 1.00 0.00 H new ATOM 0 HG SER A 32 4.653 1.356 6.751 1.00 0.00 H new ATOM 478 N GLY A 33 1.767 -0.173 3.010 1.00 0.00 N ATOM 479 CA GLY A 33 0.584 0.047 2.216 1.00 0.00 C ATOM 480 C GLY A 33 -0.531 0.484 3.120 1.00 0.00 C ATOM 481 O GLY A 33 -0.850 -0.216 4.082 1.00 0.00 O ATOM 0 H GLY A 33 1.633 -0.813 3.793 1.00 0.00 H new ATOM 0 HA2 GLY A 33 0.774 0.806 1.458 1.00 0.00 H new ATOM 0 HA3 GLY A 33 0.307 -0.867 1.690 1.00 0.00 H new ATOM 485 N ARG A 34 -1.087 1.634 2.875 1.00 0.00 N ATOM 486 CA ARG A 34 -2.110 2.162 3.737 1.00 0.00 C ATOM 487 C ARG A 34 -3.387 2.448 2.986 1.00 0.00 C ATOM 488 O ARG A 34 -3.381 2.859 1.823 1.00 0.00 O ATOM 489 CB ARG A 34 -1.613 3.384 4.513 1.00 0.00 C ATOM 490 CG ARG A 34 -0.993 4.467 3.654 1.00 0.00 C ATOM 491 CD ARG A 34 -0.462 5.607 4.495 1.00 0.00 C ATOM 492 NE ARG A 34 0.513 5.143 5.488 1.00 0.00 N ATOM 493 CZ ARG A 34 1.667 5.743 5.778 1.00 0.00 C ATOM 494 NH1 ARG A 34 2.083 6.793 5.086 1.00 0.00 N ATOM 495 NH2 ARG A 34 2.422 5.252 6.738 1.00 0.00 N ATOM 0 H ARG A 34 -0.849 2.229 2.081 1.00 0.00 H new ATOM 0 HA ARG A 34 -2.346 1.391 4.470 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -2.449 3.812 5.066 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -0.878 3.057 5.249 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -0.183 4.043 3.061 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -1.736 4.846 2.953 1.00 0.00 H new ATOM 0 HD2 ARG A 34 0.004 6.350 3.848 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -1.291 6.101 5.002 1.00 0.00 H new ATOM 0 HE ARG A 34 0.289 4.289 5.999 1.00 0.00 H new ATOM 0 HH11 ARG A 34 1.517 7.154 4.318 1.00 0.00 H new ATOM 0 HH12 ARG A 34 2.969 7.240 5.321 1.00 0.00 H new ATOM 0 HH21 ARG A 34 2.121 4.422 7.249 1.00 0.00 H new ATOM 0 HH22 ARG A 34 3.308 5.701 6.970 1.00 0.00 H new ATOM 509 N CYS A 35 -4.466 2.231 3.649 1.00 0.00 N ATOM 510 CA CYS A 35 -5.758 2.377 3.063 1.00 0.00 C ATOM 511 C CYS A 35 -6.411 3.613 3.611 1.00 0.00 C ATOM 512 O CYS A 35 -6.383 3.863 4.823 1.00 0.00 O ATOM 513 CB CYS A 35 -6.581 1.138 3.387 1.00 0.00 C ATOM 514 SG CYS A 35 -5.667 -0.397 3.035 1.00 0.00 S ATOM 0 H CYS A 35 -4.481 1.943 4.627 1.00 0.00 H new ATOM 0 HA CYS A 35 -5.682 2.479 1.980 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -6.867 1.157 4.439 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -7.503 1.153 2.806 1.00 0.00 H new ATOM 519 N ARG A 36 -6.935 4.412 2.738 1.00 0.00 N ATOM 520 CA ARG A 36 -7.615 5.610 3.136 1.00 0.00 C ATOM 521 C ARG A 36 -9.106 5.407 3.042 1.00 0.00 C ATOM 522 O ARG A 36 -9.555 4.389 2.507 1.00 0.00 O ATOM 523 CB ARG A 36 -7.159 6.799 2.295 1.00 0.00 C ATOM 524 CG ARG A 36 -5.726 7.259 2.582 1.00 0.00 C ATOM 525 CD ARG A 36 -5.558 7.659 4.046 1.00 0.00 C ATOM 526 NE ARG A 36 -6.547 8.670 4.436 1.00 0.00 N ATOM 527 CZ ARG A 36 -7.251 8.679 5.572 1.00 0.00 C ATOM 528 NH1 ARG A 36 -7.018 7.773 6.519 1.00 0.00 N ATOM 529 NH2 ARG A 36 -8.179 9.607 5.761 1.00 0.00 N ATOM 0 H ARG A 36 -6.906 4.256 1.730 1.00 0.00 H new ATOM 0 HA ARG A 36 -7.364 5.832 4.173 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -7.240 6.536 1.240 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -7.838 7.634 2.468 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -5.028 6.458 2.339 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -5.477 8.104 1.940 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -5.664 6.779 4.681 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -4.553 8.049 4.206 1.00 0.00 H new ATOM 0 HE ARG A 36 -6.712 9.435 3.781 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -6.297 7.064 6.381 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -7.560 7.787 7.383 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -8.352 10.309 5.041 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -8.720 9.619 6.626 1.00 0.00 H new ATOM 543 N ASP A 37 -9.879 6.396 3.500 1.00 0.00 N ATOM 544 CA ASP A 37 -11.359 6.293 3.547 1.00 0.00 C ATOM 545 C ASP A 37 -11.952 6.228 2.140 1.00 0.00 C ATOM 546 O ASP A 37 -13.113 5.877 1.947 1.00 0.00 O ATOM 547 CB ASP A 37 -11.987 7.465 4.312 1.00 0.00 C ATOM 548 CG ASP A 37 -12.004 8.760 3.531 1.00 0.00 C ATOM 549 OD1 ASP A 37 -10.974 9.460 3.475 1.00 0.00 O ATOM 550 OD2 ASP A 37 -13.061 9.120 2.980 1.00 0.00 O ATOM 0 H ASP A 37 -9.513 7.283 3.846 1.00 0.00 H new ATOM 0 HA ASP A 37 -11.592 5.369 4.077 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -13.009 7.203 4.586 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -11.437 7.618 5.241 1.00 0.00 H new ATOM 555 N ASP A 38 -11.115 6.542 1.176 1.00 0.00 N ATOM 556 CA ASP A 38 -11.436 6.507 -0.251 1.00 0.00 C ATOM 557 C ASP A 38 -11.561 5.045 -0.724 1.00 0.00 C ATOM 558 O ASP A 38 -12.051 4.768 -1.819 1.00 0.00 O ATOM 559 CB ASP A 38 -10.286 7.198 -1.000 1.00 0.00 C ATOM 560 CG ASP A 38 -10.536 7.430 -2.473 1.00 0.00 C ATOM 561 OD1 ASP A 38 -10.059 6.645 -3.314 1.00 0.00 O ATOM 562 OD2 ASP A 38 -11.163 8.447 -2.817 1.00 0.00 O ATOM 0 H ASP A 38 -10.157 6.840 1.361 1.00 0.00 H new ATOM 0 HA ASP A 38 -12.382 7.013 -0.444 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -10.087 8.158 -0.524 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -9.385 6.595 -0.890 1.00 0.00 H new ATOM 567 N PHE A 39 -11.102 4.118 0.155 1.00 0.00 N ATOM 568 CA PHE A 39 -11.055 2.653 -0.071 1.00 0.00 C ATOM 569 C PHE A 39 -9.899 2.282 -0.970 1.00 0.00 C ATOM 570 O PHE A 39 -9.712 1.118 -1.324 1.00 0.00 O ATOM 571 CB PHE A 39 -12.372 2.062 -0.615 1.00 0.00 C ATOM 572 CG PHE A 39 -13.541 2.115 0.331 1.00 0.00 C ATOM 573 CD1 PHE A 39 -13.805 1.055 1.179 1.00 0.00 C ATOM 574 CD2 PHE A 39 -14.386 3.213 0.356 1.00 0.00 C ATOM 575 CE1 PHE A 39 -14.887 1.092 2.035 1.00 0.00 C ATOM 576 CE2 PHE A 39 -15.465 3.256 1.210 1.00 0.00 C ATOM 577 CZ PHE A 39 -15.718 2.195 2.050 1.00 0.00 C ATOM 0 H PHE A 39 -10.742 4.381 1.073 1.00 0.00 H new ATOM 0 HA PHE A 39 -10.906 2.209 0.913 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -12.640 2.594 -1.528 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -12.197 1.022 -0.892 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -13.158 0.190 1.171 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -14.195 4.047 -0.304 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -15.084 0.259 2.693 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -16.112 4.121 1.221 1.00 0.00 H new ATOM 0 HZ PHE A 39 -16.565 2.225 2.720 1.00 0.00 H new ATOM 587 N ARG A 40 -9.109 3.260 -1.306 1.00 0.00 N ATOM 588 CA ARG A 40 -7.995 3.060 -2.180 1.00 0.00 C ATOM 589 C ARG A 40 -6.728 2.829 -1.388 1.00 0.00 C ATOM 590 O ARG A 40 -6.592 3.303 -0.237 1.00 0.00 O ATOM 591 CB ARG A 40 -7.817 4.259 -3.098 1.00 0.00 C ATOM 592 CG ARG A 40 -7.860 3.921 -4.582 1.00 0.00 C ATOM 593 CD ARG A 40 -9.223 3.406 -4.995 1.00 0.00 C ATOM 594 NE ARG A 40 -10.269 4.393 -4.735 1.00 0.00 N ATOM 595 CZ ARG A 40 -11.526 4.308 -5.133 1.00 0.00 C ATOM 596 NH1 ARG A 40 -11.949 3.244 -5.806 1.00 0.00 N ATOM 597 NH2 ARG A 40 -12.361 5.283 -4.833 1.00 0.00 N ATOM 0 H ARG A 40 -9.221 4.220 -0.980 1.00 0.00 H new ATOM 0 HA ARG A 40 -8.196 2.176 -2.785 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -8.597 4.988 -2.880 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -6.863 4.736 -2.873 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -7.613 4.808 -5.165 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -7.103 3.170 -4.807 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -9.213 3.156 -6.056 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -9.446 2.487 -4.453 1.00 0.00 H new ATOM 0 HE ARG A 40 -10.006 5.220 -4.199 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -11.302 2.485 -6.019 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -12.921 3.186 -6.110 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -12.034 6.089 -4.300 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -13.334 5.231 -5.133 1.00 0.00 H new ATOM 611 N CYS A 41 -5.828 2.114 -1.993 1.00 0.00 N ATOM 612 CA CYS A 41 -4.548 1.811 -1.417 1.00 0.00 C ATOM 613 C CYS A 41 -3.483 2.785 -1.827 1.00 0.00 C ATOM 614 O CYS A 41 -3.136 2.882 -3.008 1.00 0.00 O ATOM 615 CB CYS A 41 -4.116 0.411 -1.781 1.00 0.00 C ATOM 616 SG CYS A 41 -4.706 -0.837 -0.655 1.00 0.00 S ATOM 0 H CYS A 41 -5.964 1.715 -2.922 1.00 0.00 H new ATOM 0 HA CYS A 41 -4.671 1.890 -0.337 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -4.473 0.180 -2.785 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -3.027 0.373 -1.813 1.00 0.00 H new ATOM 621 N TRP A 42 -2.980 3.492 -0.860 1.00 0.00 N ATOM 622 CA TRP A 42 -1.870 4.379 -1.035 1.00 0.00 C ATOM 623 C TRP A 42 -0.661 3.711 -0.443 1.00 0.00 C ATOM 624 O TRP A 42 -0.622 3.417 0.750 1.00 0.00 O ATOM 625 CB TRP A 42 -2.109 5.734 -0.354 1.00 0.00 C ATOM 626 CG TRP A 42 -2.669 6.810 -1.243 1.00 0.00 C ATOM 627 CD1 TRP A 42 -1.948 7.684 -2.001 1.00 0.00 C ATOM 628 CD2 TRP A 42 -4.050 7.153 -1.452 1.00 0.00 C ATOM 629 NE1 TRP A 42 -2.783 8.544 -2.666 1.00 0.00 N ATOM 630 CE2 TRP A 42 -4.076 8.242 -2.351 1.00 0.00 C ATOM 631 CE3 TRP A 42 -5.260 6.649 -0.981 1.00 0.00 C ATOM 632 CZ2 TRP A 42 -5.261 8.832 -2.774 1.00 0.00 C ATOM 633 CZ3 TRP A 42 -6.435 7.238 -1.403 1.00 0.00 C ATOM 634 CH2 TRP A 42 -6.427 8.317 -2.288 1.00 0.00 C ATOM 0 H TRP A 42 -3.339 3.467 0.095 1.00 0.00 H new ATOM 0 HA TRP A 42 -1.730 4.580 -2.097 1.00 0.00 H new ATOM 0 HB2 TRP A 42 -2.791 5.586 0.483 1.00 0.00 H new ATOM 0 HB3 TRP A 42 -1.165 6.085 0.062 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -0.870 7.697 -2.068 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -2.486 9.290 -3.295 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -5.279 5.813 -0.298 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -5.259 9.666 -3.461 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 -7.378 6.857 -1.041 1.00 0.00 H new ATOM 0 HH2 TRP A 42 -7.365 8.754 -2.595 1.00 0.00 H new ATOM 645 N CYS A 43 0.284 3.425 -1.252 1.00 0.00 N ATOM 646 CA CYS A 43 1.448 2.754 -0.799 1.00 0.00 C ATOM 647 C CYS A 43 2.583 3.719 -0.643 1.00 0.00 C ATOM 648 O CYS A 43 2.906 4.494 -1.555 1.00 0.00 O ATOM 649 CB CYS A 43 1.768 1.583 -1.704 1.00 0.00 C ATOM 650 SG CYS A 43 0.385 0.388 -1.768 1.00 0.00 S ATOM 0 H CYS A 43 0.278 3.647 -2.248 1.00 0.00 H new ATOM 0 HA CYS A 43 1.268 2.335 0.191 1.00 0.00 H new ATOM 0 HB2 CYS A 43 1.983 1.947 -2.709 1.00 0.00 H new ATOM 0 HB3 CYS A 43 2.668 1.081 -1.347 1.00 0.00 H new ATOM 655 N THR A 44 3.149 3.696 0.517 1.00 0.00 N ATOM 656 CA THR A 44 4.163 4.600 0.904 1.00 0.00 C ATOM 657 C THR A 44 5.530 3.968 0.674 1.00 0.00 C ATOM 658 O THR A 44 5.750 2.787 0.993 1.00 0.00 O ATOM 659 CB THR A 44 3.986 4.908 2.393 1.00 0.00 C ATOM 660 OG1 THR A 44 2.585 5.092 2.656 1.00 0.00 O ATOM 661 CG2 THR A 44 4.741 6.170 2.779 1.00 0.00 C ATOM 0 H THR A 44 2.905 3.021 1.242 1.00 0.00 H new ATOM 0 HA THR A 44 4.095 5.516 0.317 1.00 0.00 H new ATOM 0 HB THR A 44 4.383 4.079 2.980 1.00 0.00 H new ATOM 0 HG1 THR A 44 2.364 6.045 2.600 1.00 0.00 H new ATOM 0 HG21 THR A 44 4.600 6.368 3.842 1.00 0.00 H new ATOM 0 HG22 THR A 44 5.803 6.036 2.573 1.00 0.00 H new ATOM 0 HG23 THR A 44 4.362 7.012 2.200 1.00 0.00 H new ATOM 669 N LYS A 45 6.417 4.726 0.111 1.00 0.00 N ATOM 670 CA LYS A 45 7.761 4.301 -0.136 1.00 0.00 C ATOM 671 C LYS A 45 8.703 5.403 0.305 1.00 0.00 C ATOM 672 O LYS A 45 8.304 6.574 0.370 1.00 0.00 O ATOM 673 CB LYS A 45 7.953 3.962 -1.622 1.00 0.00 C ATOM 674 CG LYS A 45 7.667 5.116 -2.573 1.00 0.00 C ATOM 675 CD LYS A 45 7.825 4.718 -4.038 1.00 0.00 C ATOM 676 CE LYS A 45 9.258 4.323 -4.377 1.00 0.00 C ATOM 677 NZ LYS A 45 9.416 4.034 -5.814 1.00 0.00 N ATOM 0 H LYS A 45 6.224 5.679 -0.197 1.00 0.00 H new ATOM 0 HA LYS A 45 7.978 3.396 0.431 1.00 0.00 H new ATOM 0 HB2 LYS A 45 8.979 3.626 -1.776 1.00 0.00 H new ATOM 0 HB3 LYS A 45 7.302 3.126 -1.878 1.00 0.00 H new ATOM 0 HG2 LYS A 45 6.653 5.478 -2.405 1.00 0.00 H new ATOM 0 HG3 LYS A 45 8.341 5.943 -2.349 1.00 0.00 H new ATOM 0 HD2 LYS A 45 7.158 3.885 -4.260 1.00 0.00 H new ATOM 0 HD3 LYS A 45 7.519 5.549 -4.673 1.00 0.00 H new ATOM 0 HE2 LYS A 45 9.935 5.128 -4.091 1.00 0.00 H new ATOM 0 HE3 LYS A 45 9.541 3.446 -3.796 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 10.403 3.769 -6.008 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 8.788 3.250 -6.082 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 9.169 4.879 -6.367 1.00 0.00 H new ATOM 691 N ASN A 46 9.915 5.053 0.626 1.00 0.00 N ATOM 692 CA ASN A 46 10.870 6.046 1.089 1.00 0.00 C ATOM 693 C ASN A 46 11.616 6.630 -0.086 1.00 0.00 C ATOM 694 O ASN A 46 11.966 5.910 -1.031 1.00 0.00 O ATOM 695 CB ASN A 46 11.861 5.491 2.133 1.00 0.00 C ATOM 696 CG ASN A 46 11.199 4.969 3.405 1.00 0.00 C ATOM 697 OD1 ASN A 46 10.852 5.743 4.308 1.00 0.00 O ATOM 698 ND2 ASN A 46 11.073 3.662 3.528 1.00 0.00 N ATOM 0 H ASN A 46 10.273 4.099 0.580 1.00 0.00 H new ATOM 0 HA ASN A 46 10.299 6.828 1.590 1.00 0.00 H new ATOM 0 HB2 ASN A 46 12.437 4.685 1.679 1.00 0.00 H new ATOM 0 HB3 ASN A 46 12.568 6.276 2.400 1.00 0.00 H new ATOM 0 HD21 ASN A 46 10.682 3.266 4.382 1.00 0.00 H new ATOM 0 HD22 ASN A 46 11.367 3.048 2.769 1.00 0.00 H new ATOM 705 N CYS A 47 11.826 7.916 -0.048 1.00 0.00 N ATOM 706 CA CYS A 47 12.487 8.642 -1.099 1.00 0.00 C ATOM 707 C CYS A 47 13.480 9.623 -0.485 1.00 0.00 C ATOM 708 O CYS A 47 13.052 10.652 0.093 1.00 0.00 O ATOM 709 CB CYS A 47 11.465 9.408 -1.942 1.00 0.00 C ATOM 710 SG CYS A 47 10.157 8.382 -2.694 1.00 0.00 S ATOM 711 OXT CYS A 47 14.697 9.392 -0.590 1.00 0.00 O ATOM 0 H CYS A 47 11.536 8.504 0.733 1.00 0.00 H new ATOM 0 HA CYS A 47 13.013 7.936 -1.742 1.00 0.00 H new ATOM 0 HB2 CYS A 47 10.995 10.166 -1.315 1.00 0.00 H new ATOM 0 HB3 CYS A 47 11.994 9.934 -2.736 1.00 0.00 H new TER 716 CYS A 47