USER MOD reduce.3.24.130724 H: found=0, std=0, add=360, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 354 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 5 THR OG1 : rot 180:sc= 0.403 USER MOD Single : A 6 ASN : amide:sc= 2.37 K(o=2.4,f=-7.5!) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 161:sc= 1.07 (180deg=0.906) USER MOD Single : A 15 LYS NZ :NH3+ -150:sc= 0.716 (180deg=-1.72!) USER MOD Single : A 16 TYR OH : rot 180:sc= 0.236 USER MOD Single : A 18 SER OG : rot 82:sc= 1.29 USER MOD Single : A 22 THR OG1 : rot 107:sc= 1.33 USER MOD Single : A 29 SER OG : rot -87:sc= 1.16 USER MOD Single : A 33 ASN : amide:sc= -2.86! C(o=-2.9!,f=-3.6!) USER MOD Single : A 35 LYS NZ :NH3+ 138:sc= 1.23 (180deg=0.236) USER MOD Single : A 40 ASN : amide:sc= -0.107 K(o=-0.11,f=-4.1!) USER MOD Single : A 47 TYR OH : rot -90:sc= 0.403 USER MOD ----------------------------------------------------------------- ATOM 14 N ARG A 2 5.938 9.925 6.826 1.00 0.00 N ATOM 15 CA ARG A 2 5.216 9.119 5.856 1.00 0.00 C ATOM 16 C ARG A 2 5.050 7.696 6.373 1.00 0.00 C ATOM 17 O ARG A 2 5.871 7.212 7.153 1.00 0.00 O ATOM 18 CB ARG A 2 5.929 9.122 4.499 1.00 0.00 C ATOM 19 CG ARG A 2 7.308 8.478 4.499 1.00 0.00 C ATOM 20 CD ARG A 2 7.973 8.638 3.142 1.00 0.00 C ATOM 21 NE ARG A 2 8.233 10.046 2.831 1.00 0.00 N ATOM 22 CZ ARG A 2 8.372 10.529 1.595 1.00 0.00 C ATOM 23 NH1 ARG A 2 8.266 9.725 0.543 1.00 0.00 N ATOM 24 NH2 ARG A 2 8.621 11.822 1.412 1.00 0.00 N ATOM 0 HA ARG A 2 4.228 9.557 5.715 1.00 0.00 H new ATOM 0 HB2 ARG A 2 5.302 8.603 3.774 1.00 0.00 H new ATOM 0 HB3 ARG A 2 6.025 10.153 4.158 1.00 0.00 H new ATOM 0 HG2 ARG A 2 7.928 8.935 5.270 1.00 0.00 H new ATOM 0 HG3 ARG A 2 7.221 7.420 4.745 1.00 0.00 H new ATOM 0 HD2 ARG A 2 8.911 8.083 3.128 1.00 0.00 H new ATOM 0 HD3 ARG A 2 7.335 8.206 2.371 1.00 0.00 H new ATOM 0 HE ARG A 2 8.313 10.699 3.610 1.00 0.00 H new ATOM 0 HH11 ARG A 2 8.077 8.732 0.677 1.00 0.00 H new ATOM 0 HH12 ARG A 2 8.373 10.101 -0.399 1.00 0.00 H new ATOM 0 HH21 ARG A 2 8.706 12.444 2.216 1.00 0.00 H new ATOM 0 HH22 ARG A 2 8.727 12.192 0.468 1.00 0.00 H new ATOM 37 N ILE A 3 3.991 7.030 5.936 1.00 0.00 N ATOM 38 CA ILE A 3 3.729 5.664 6.364 1.00 0.00 C ATOM 39 C ILE A 3 4.629 4.685 5.624 1.00 0.00 C ATOM 40 O ILE A 3 4.722 4.699 4.399 1.00 0.00 O ATOM 41 CB ILE A 3 2.244 5.274 6.174 1.00 0.00 C ATOM 42 CG1 ILE A 3 2.040 3.773 6.405 1.00 0.00 C ATOM 43 CG2 ILE A 3 1.746 5.676 4.793 1.00 0.00 C ATOM 44 CD1 ILE A 3 0.590 3.337 6.356 1.00 0.00 C ATOM 0 H ILE A 3 3.302 7.412 5.288 1.00 0.00 H new ATOM 0 HA ILE A 3 3.951 5.613 7.430 1.00 0.00 H new ATOM 0 HB ILE A 3 1.659 5.817 6.916 1.00 0.00 H new ATOM 0 HG12 ILE A 3 2.601 3.220 5.652 1.00 0.00 H new ATOM 0 HG13 ILE A 3 2.458 3.504 7.375 1.00 0.00 H new ATOM 0 HG21 ILE A 3 0.700 5.390 4.686 1.00 0.00 H new ATOM 0 HG22 ILE A 3 1.842 6.755 4.672 1.00 0.00 H new ATOM 0 HG23 ILE A 3 2.340 5.171 4.031 1.00 0.00 H new ATOM 0 HD11 ILE A 3 0.527 2.263 6.528 1.00 0.00 H new ATOM 0 HD12 ILE A 3 0.026 3.862 7.127 1.00 0.00 H new ATOM 0 HD13 ILE A 3 0.172 3.573 5.377 1.00 0.00 H new ATOM 56 N ALA A 4 5.296 3.846 6.393 1.00 0.00 N ATOM 57 CA ALA A 4 6.208 2.858 5.841 1.00 0.00 C ATOM 58 C ALA A 4 5.484 1.557 5.523 1.00 0.00 C ATOM 59 O ALA A 4 4.890 0.936 6.405 1.00 0.00 O ATOM 60 CB ALA A 4 7.352 2.607 6.813 1.00 0.00 C ATOM 0 H ALA A 4 5.223 3.828 7.410 1.00 0.00 H new ATOM 0 HA ALA A 4 6.613 3.250 4.908 1.00 0.00 H new ATOM 0 HB1 ALA A 4 8.031 1.865 6.392 1.00 0.00 H new ATOM 0 HB2 ALA A 4 7.893 3.537 6.986 1.00 0.00 H new ATOM 0 HB3 ALA A 4 6.952 2.238 7.758 1.00 0.00 H new ATOM 66 N THR A 5 5.543 1.155 4.261 1.00 0.00 N ATOM 67 CA THR A 5 4.906 -0.069 3.799 1.00 0.00 C ATOM 68 C THR A 5 5.162 -0.237 2.302 1.00 0.00 C ATOM 69 O THR A 5 6.057 0.401 1.753 1.00 0.00 O ATOM 70 CB THR A 5 3.381 -0.055 4.100 1.00 0.00 C ATOM 71 OG1 THR A 5 2.796 -1.333 3.809 1.00 0.00 O ATOM 72 CG2 THR A 5 2.665 1.028 3.304 1.00 0.00 C ATOM 0 H THR A 5 6.034 1.669 3.529 1.00 0.00 H new ATOM 0 HA THR A 5 5.336 -0.915 4.335 1.00 0.00 H new ATOM 0 HB THR A 5 3.262 0.162 5.161 1.00 0.00 H new ATOM 0 HG1 THR A 5 1.836 -1.306 4.006 1.00 0.00 H new ATOM 0 HG21 THR A 5 1.601 1.009 3.539 1.00 0.00 H new ATOM 0 HG22 THR A 5 3.077 2.003 3.564 1.00 0.00 H new ATOM 0 HG23 THR A 5 2.804 0.848 2.238 1.00 0.00 H new ATOM 80 N ASN A 6 4.371 -1.073 1.653 1.00 0.00 N ATOM 81 CA ASN A 6 4.492 -1.314 0.220 1.00 0.00 C ATOM 82 C ASN A 6 3.173 -1.858 -0.316 1.00 0.00 C ATOM 83 O ASN A 6 2.187 -1.906 0.416 1.00 0.00 O ATOM 84 CB ASN A 6 5.661 -2.270 -0.092 1.00 0.00 C ATOM 85 CG ASN A 6 5.534 -3.630 0.572 1.00 0.00 C ATOM 86 OD1 ASN A 6 4.617 -4.397 0.285 1.00 0.00 O ATOM 87 ND2 ASN A 6 6.466 -3.948 1.460 1.00 0.00 N ATOM 0 H ASN A 6 3.626 -1.606 2.102 1.00 0.00 H new ATOM 0 HA ASN A 6 4.713 -0.370 -0.279 1.00 0.00 H new ATOM 0 HB2 ASN A 6 5.727 -2.408 -1.171 1.00 0.00 H new ATOM 0 HB3 ASN A 6 6.594 -1.805 0.228 1.00 0.00 H new ATOM 0 HD21 ASN A 6 6.436 -4.853 1.929 1.00 0.00 H new ATOM 0 HD22 ASN A 6 7.213 -3.287 1.674 1.00 0.00 H new ATOM 94 N CYS A 7 3.146 -2.240 -1.586 1.00 0.00 N ATOM 95 CA CYS A 7 1.925 -2.749 -2.215 1.00 0.00 C ATOM 96 C CYS A 7 1.395 -4.005 -1.515 1.00 0.00 C ATOM 97 O CYS A 7 0.230 -4.062 -1.120 1.00 0.00 O ATOM 98 CB CYS A 7 2.196 -3.055 -3.691 1.00 0.00 C ATOM 99 SG CYS A 7 3.227 -1.805 -4.534 1.00 0.00 S ATOM 0 H CYS A 7 3.956 -2.209 -2.206 1.00 0.00 H new ATOM 0 HA CYS A 7 1.161 -1.977 -2.126 1.00 0.00 H new ATOM 0 HB2 CYS A 7 2.687 -4.025 -3.766 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.244 -3.138 -4.215 1.00 0.00 H new ATOM 104 N CYS A 8 2.253 -5.008 -1.373 1.00 0.00 N ATOM 105 CA CYS A 8 1.871 -6.269 -0.742 1.00 0.00 C ATOM 106 C CYS A 8 1.544 -6.093 0.742 1.00 0.00 C ATOM 107 O CYS A 8 0.578 -6.664 1.247 1.00 0.00 O ATOM 108 CB CYS A 8 2.986 -7.305 -0.925 1.00 0.00 C ATOM 109 SG CYS A 8 2.686 -8.883 -0.066 1.00 0.00 S ATOM 0 H CYS A 8 3.223 -4.974 -1.687 1.00 0.00 H new ATOM 0 HA CYS A 8 0.964 -6.623 -1.232 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.113 -7.502 -1.990 1.00 0.00 H new ATOM 0 HB3 CYS A 8 3.924 -6.881 -0.566 1.00 0.00 H new ATOM 114 N ALA A 9 2.355 -5.310 1.443 1.00 0.00 N ATOM 115 CA ALA A 9 2.149 -5.074 2.869 1.00 0.00 C ATOM 116 C ALA A 9 0.929 -4.191 3.119 1.00 0.00 C ATOM 117 O ALA A 9 0.269 -4.308 4.151 1.00 0.00 O ATOM 118 CB ALA A 9 3.393 -4.456 3.488 1.00 0.00 C ATOM 0 H ALA A 9 3.162 -4.827 1.048 1.00 0.00 H new ATOM 0 HA ALA A 9 1.962 -6.037 3.344 1.00 0.00 H new ATOM 0 HB1 ALA A 9 3.224 -4.286 4.551 1.00 0.00 H new ATOM 0 HB2 ALA A 9 4.238 -5.132 3.358 1.00 0.00 H new ATOM 0 HB3 ALA A 9 3.610 -3.506 2.999 1.00 0.00 H new ATOM 124 N GLY A 10 0.645 -3.306 2.173 1.00 0.00 N ATOM 125 CA GLY A 10 -0.484 -2.407 2.296 1.00 0.00 C ATOM 126 C GLY A 10 -1.811 -3.136 2.322 1.00 0.00 C ATOM 127 O GLY A 10 -1.968 -4.173 1.676 1.00 0.00 O ATOM 0 H GLY A 10 1.183 -3.195 1.314 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.378 -1.820 3.209 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.476 -1.704 1.463 1.00 0.00 H new ATOM 131 N THR A 11 -2.762 -2.595 3.070 1.00 0.00 N ATOM 132 CA THR A 11 -4.084 -3.191 3.188 1.00 0.00 C ATOM 133 C THR A 11 -4.830 -3.144 1.854 1.00 0.00 C ATOM 134 O THR A 11 -4.852 -2.109 1.185 1.00 0.00 O ATOM 135 CB THR A 11 -4.909 -2.459 4.263 1.00 0.00 C ATOM 136 OG1 THR A 11 -4.109 -2.287 5.439 1.00 0.00 O ATOM 137 CG2 THR A 11 -6.169 -3.238 4.613 1.00 0.00 C ATOM 0 H THR A 11 -2.640 -1.737 3.608 1.00 0.00 H new ATOM 0 HA THR A 11 -3.953 -4.233 3.479 1.00 0.00 H new ATOM 0 HB THR A 11 -5.207 -1.488 3.868 1.00 0.00 H new ATOM 0 HG1 THR A 11 -4.631 -1.820 6.124 1.00 0.00 H new ATOM 0 HG21 THR A 11 -6.731 -2.697 5.374 1.00 0.00 H new ATOM 0 HG22 THR A 11 -6.785 -3.354 3.721 1.00 0.00 H new ATOM 0 HG23 THR A 11 -5.895 -4.221 4.995 1.00 0.00 H new ATOM 145 N LYS A 12 -5.428 -4.274 1.476 1.00 0.00 N ATOM 146 CA LYS A 12 -6.170 -4.384 0.221 1.00 0.00 C ATOM 147 C LYS A 12 -7.214 -3.280 0.091 1.00 0.00 C ATOM 148 O LYS A 12 -7.937 -2.980 1.042 1.00 0.00 O ATOM 149 CB LYS A 12 -6.857 -5.746 0.132 1.00 0.00 C ATOM 150 CG LYS A 12 -7.568 -5.995 -1.189 1.00 0.00 C ATOM 151 CD LYS A 12 -8.341 -7.304 -1.168 1.00 0.00 C ATOM 152 CE LYS A 12 -9.436 -7.287 -0.112 1.00 0.00 C ATOM 153 NZ LYS A 12 -10.223 -8.547 -0.109 1.00 0.00 N ATOM 0 H LYS A 12 -5.412 -5.132 2.027 1.00 0.00 H new ATOM 0 HA LYS A 12 -5.455 -4.279 -0.595 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -6.113 -6.528 0.285 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -7.580 -5.831 0.943 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -8.251 -5.171 -1.397 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -6.838 -6.015 -1.998 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -8.782 -7.483 -2.148 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -7.657 -8.129 -0.971 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -8.990 -7.135 0.871 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -10.102 -6.443 -0.293 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -10.726 -8.640 0.797 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -10.912 -8.528 -0.888 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -9.582 -9.357 -0.234 1.00 0.00 H new ATOM 166 N GLY A 13 -7.284 -2.680 -1.088 1.00 0.00 N ATOM 167 CA GLY A 13 -8.237 -1.614 -1.326 1.00 0.00 C ATOM 168 C GLY A 13 -7.648 -0.249 -1.047 1.00 0.00 C ATOM 169 O GLY A 13 -7.949 0.721 -1.745 1.00 0.00 O ATOM 0 H GLY A 13 -6.695 -2.913 -1.888 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -8.577 -1.657 -2.361 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -9.114 -1.765 -0.696 1.00 0.00 H new ATOM 173 N CYS A 14 -6.802 -0.173 -0.030 1.00 0.00 N ATOM 174 CA CYS A 14 -6.161 1.079 0.332 1.00 0.00 C ATOM 175 C CYS A 14 -5.143 1.450 -0.733 1.00 0.00 C ATOM 176 O CYS A 14 -4.197 0.707 -0.983 1.00 0.00 O ATOM 177 CB CYS A 14 -5.479 0.949 1.693 1.00 0.00 C ATOM 178 SG CYS A 14 -4.923 2.529 2.405 1.00 0.00 S ATOM 0 H CYS A 14 -6.544 -0.965 0.559 1.00 0.00 H new ATOM 0 HA CYS A 14 -6.915 1.864 0.398 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -6.170 0.473 2.389 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.620 0.286 1.594 1.00 0.00 H new ATOM 183 N LYS A 15 -5.351 2.587 -1.369 1.00 0.00 N ATOM 184 CA LYS A 15 -4.458 3.041 -2.425 1.00 0.00 C ATOM 185 C LYS A 15 -3.359 3.929 -1.858 1.00 0.00 C ATOM 186 O LYS A 15 -3.633 5.005 -1.329 1.00 0.00 O ATOM 187 CB LYS A 15 -5.253 3.790 -3.499 1.00 0.00 C ATOM 188 CG LYS A 15 -6.378 2.963 -4.107 1.00 0.00 C ATOM 189 CD LYS A 15 -7.129 3.738 -5.177 1.00 0.00 C ATOM 190 CE LYS A 15 -8.341 2.968 -5.685 1.00 0.00 C ATOM 191 NZ LYS A 15 -7.965 1.709 -6.384 1.00 0.00 N ATOM 0 H LYS A 15 -6.130 3.216 -1.175 1.00 0.00 H new ATOM 0 HA LYS A 15 -3.987 2.169 -2.880 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -5.673 4.696 -3.063 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -4.573 4.103 -4.291 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -5.967 2.051 -4.539 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -7.072 2.660 -3.323 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -7.451 4.698 -4.773 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -6.459 3.952 -6.009 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -8.995 2.732 -4.846 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -8.911 3.601 -6.365 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -8.674 1.492 -7.113 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -7.033 1.825 -6.831 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -7.925 0.929 -5.697 1.00 0.00 H new ATOM 204 N TYR A 16 -2.118 3.476 -1.966 1.00 0.00 N ATOM 205 CA TYR A 16 -0.987 4.233 -1.454 1.00 0.00 C ATOM 206 C TYR A 16 -0.361 5.091 -2.548 1.00 0.00 C ATOM 207 O TYR A 16 -0.114 4.626 -3.667 1.00 0.00 O ATOM 208 CB TYR A 16 0.056 3.300 -0.832 1.00 0.00 C ATOM 209 CG TYR A 16 -0.479 2.491 0.332 1.00 0.00 C ATOM 210 CD1 TYR A 16 -1.261 1.361 0.119 1.00 0.00 C ATOM 211 CD2 TYR A 16 -0.203 2.857 1.643 1.00 0.00 C ATOM 212 CE1 TYR A 16 -1.754 0.624 1.177 1.00 0.00 C ATOM 213 CE2 TYR A 16 -0.695 2.123 2.708 1.00 0.00 C ATOM 214 CZ TYR A 16 -1.469 1.008 2.468 1.00 0.00 C ATOM 215 OH TYR A 16 -1.963 0.274 3.526 1.00 0.00 O ATOM 0 H TYR A 16 -1.870 2.589 -2.403 1.00 0.00 H new ATOM 0 HA TYR A 16 -1.356 4.899 -0.674 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.427 2.619 -1.598 1.00 0.00 H new ATOM 0 HB3 TYR A 16 0.906 3.892 -0.493 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -1.487 1.055 -0.892 1.00 0.00 H new ATOM 0 HD2 TYR A 16 0.405 3.729 1.834 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -2.361 -0.250 0.993 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -0.474 2.422 3.722 1.00 0.00 H new ATOM 0 HH TYR A 16 -1.670 0.678 4.369 1.00 0.00 H new ATOM 225 N PHE A 17 -0.115 6.346 -2.213 1.00 0.00 N ATOM 226 CA PHE A 17 0.473 7.301 -3.137 1.00 0.00 C ATOM 227 C PHE A 17 1.781 7.844 -2.574 1.00 0.00 C ATOM 228 O PHE A 17 2.021 7.802 -1.354 1.00 0.00 O ATOM 229 CB PHE A 17 -0.463 8.491 -3.386 1.00 0.00 C ATOM 230 CG PHE A 17 -1.780 8.176 -4.047 1.00 0.00 C ATOM 231 CD1 PHE A 17 -2.670 7.273 -3.486 1.00 0.00 C ATOM 232 CD2 PHE A 17 -2.139 8.815 -5.222 1.00 0.00 C ATOM 233 CE1 PHE A 17 -3.885 7.010 -4.090 1.00 0.00 C ATOM 234 CE2 PHE A 17 -3.353 8.559 -5.828 1.00 0.00 C ATOM 235 CZ PHE A 17 -4.227 7.652 -5.262 1.00 0.00 C ATOM 0 H PHE A 17 -0.318 6.732 -1.291 1.00 0.00 H new ATOM 0 HA PHE A 17 0.647 6.773 -4.075 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -0.666 8.973 -2.430 1.00 0.00 H new ATOM 0 HB3 PHE A 17 0.065 9.218 -4.003 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.411 6.769 -2.566 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -1.459 9.524 -5.671 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -4.567 6.301 -3.644 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -3.619 9.067 -6.743 1.00 0.00 H new ATOM 0 HZ PHE A 17 -5.176 7.446 -5.736 1.00 0.00 H new ATOM 245 N SER A 18 2.607 8.381 -3.457 1.00 0.00 N ATOM 246 CA SER A 18 3.864 8.971 -3.054 1.00 0.00 C ATOM 247 C SER A 18 3.659 10.418 -2.640 1.00 0.00 C ATOM 248 O SER A 18 2.651 11.042 -2.981 1.00 0.00 O ATOM 249 CB SER A 18 4.897 8.866 -4.176 1.00 0.00 C ATOM 250 OG SER A 18 4.274 8.840 -5.444 1.00 0.00 O ATOM 0 H SER A 18 2.425 8.418 -4.460 1.00 0.00 H new ATOM 0 HA SER A 18 4.245 8.419 -2.195 1.00 0.00 H new ATOM 0 HB2 SER A 18 5.583 9.711 -4.122 1.00 0.00 H new ATOM 0 HB3 SER A 18 5.493 7.963 -4.042 1.00 0.00 H new ATOM 0 HG SER A 18 4.056 9.755 -5.720 1.00 0.00 H new ATOM 256 N ASP A 19 4.618 10.932 -1.894 1.00 0.00 N ATOM 257 CA ASP A 19 4.585 12.305 -1.401 1.00 0.00 C ATOM 258 C ASP A 19 4.561 13.302 -2.541 1.00 0.00 C ATOM 259 O ASP A 19 4.044 14.409 -2.398 1.00 0.00 O ATOM 260 CB ASP A 19 5.784 12.565 -0.491 1.00 0.00 C ATOM 261 CG ASP A 19 7.123 12.233 -1.128 1.00 0.00 C ATOM 262 OD1 ASP A 19 7.284 11.098 -1.631 1.00 0.00 O ATOM 263 OD2 ASP A 19 8.042 13.069 -1.048 1.00 0.00 O ATOM 0 H ASP A 19 5.447 10.411 -1.609 1.00 0.00 H new ATOM 0 HA ASP A 19 3.667 12.435 -0.827 1.00 0.00 H new ATOM 0 HB2 ASP A 19 5.783 13.614 -0.196 1.00 0.00 H new ATOM 0 HB3 ASP A 19 5.670 11.978 0.420 1.00 0.00 H new ATOM 268 N ASP A 20 5.114 12.896 -3.671 1.00 0.00 N ATOM 269 CA ASP A 20 5.148 13.755 -4.854 1.00 0.00 C ATOM 270 C ASP A 20 3.725 14.030 -5.353 1.00 0.00 C ATOM 271 O ASP A 20 3.434 15.113 -5.862 1.00 0.00 O ATOM 272 CB ASP A 20 6.002 13.130 -5.968 1.00 0.00 C ATOM 273 CG ASP A 20 5.238 12.135 -6.821 1.00 0.00 C ATOM 274 OD1 ASP A 20 4.654 11.190 -6.257 1.00 0.00 O ATOM 275 OD2 ASP A 20 5.221 12.294 -8.054 1.00 0.00 O ATOM 0 H ASP A 20 5.546 11.981 -3.800 1.00 0.00 H new ATOM 0 HA ASP A 20 5.608 14.702 -4.573 1.00 0.00 H new ATOM 0 HB2 ASP A 20 6.391 13.923 -6.607 1.00 0.00 H new ATOM 0 HB3 ASP A 20 6.862 12.631 -5.521 1.00 0.00 H new ATOM 280 N GLY A 21 2.842 13.045 -5.193 1.00 0.00 N ATOM 281 CA GLY A 21 1.464 13.200 -5.618 1.00 0.00 C ATOM 282 C GLY A 21 1.026 12.132 -6.605 1.00 0.00 C ATOM 283 O GLY A 21 -0.140 12.087 -7.001 1.00 0.00 O ATOM 0 H GLY A 21 3.060 12.141 -4.775 1.00 0.00 H new ATOM 0 HA2 GLY A 21 0.814 13.168 -4.744 1.00 0.00 H new ATOM 0 HA3 GLY A 21 1.338 14.182 -6.074 1.00 0.00 H new ATOM 287 N THR A 22 1.954 11.281 -7.011 1.00 0.00 N ATOM 288 CA THR A 22 1.656 10.225 -7.964 1.00 0.00 C ATOM 289 C THR A 22 1.186 8.951 -7.259 1.00 0.00 C ATOM 290 O THR A 22 1.604 8.649 -6.140 1.00 0.00 O ATOM 291 CB THR A 22 2.891 9.919 -8.841 1.00 0.00 C ATOM 292 OG1 THR A 22 3.352 11.126 -9.462 1.00 0.00 O ATOM 293 CG2 THR A 22 2.573 8.895 -9.922 1.00 0.00 C ATOM 0 H THR A 22 2.923 11.301 -6.694 1.00 0.00 H new ATOM 0 HA THR A 22 0.846 10.578 -8.602 1.00 0.00 H new ATOM 0 HB THR A 22 3.664 9.505 -8.193 1.00 0.00 H new ATOM 0 HG1 THR A 22 4.187 11.414 -9.037 1.00 0.00 H new ATOM 0 HG21 THR A 22 3.466 8.706 -10.518 1.00 0.00 H new ATOM 0 HG22 THR A 22 2.243 7.966 -9.457 1.00 0.00 H new ATOM 0 HG23 THR A 22 1.782 9.279 -10.566 1.00 0.00 H new ATOM 301 N PHE A 23 0.313 8.204 -7.923 1.00 0.00 N ATOM 302 CA PHE A 23 -0.205 6.960 -7.377 1.00 0.00 C ATOM 303 C PHE A 23 0.866 5.880 -7.455 1.00 0.00 C ATOM 304 O PHE A 23 1.403 5.607 -8.528 1.00 0.00 O ATOM 305 CB PHE A 23 -1.456 6.522 -8.147 1.00 0.00 C ATOM 306 CG PHE A 23 -2.017 5.195 -7.710 1.00 0.00 C ATOM 307 CD1 PHE A 23 -2.220 4.917 -6.369 1.00 0.00 C ATOM 308 CD2 PHE A 23 -2.346 4.229 -8.647 1.00 0.00 C ATOM 309 CE1 PHE A 23 -2.737 3.701 -5.969 1.00 0.00 C ATOM 310 CE2 PHE A 23 -2.864 3.010 -8.253 1.00 0.00 C ATOM 311 CZ PHE A 23 -3.061 2.746 -6.912 1.00 0.00 C ATOM 0 H PHE A 23 -0.052 8.442 -8.845 1.00 0.00 H new ATOM 0 HA PHE A 23 -0.478 7.116 -6.333 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -2.226 7.285 -8.031 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -1.216 6.470 -9.209 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -1.971 5.661 -5.627 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -2.196 4.431 -9.697 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -2.888 3.497 -4.919 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -3.115 2.264 -8.993 1.00 0.00 H new ATOM 0 HZ PHE A 23 -3.468 1.795 -6.602 1.00 0.00 H new ATOM 321 N VAL A 24 1.177 5.273 -6.321 1.00 0.00 N ATOM 322 CA VAL A 24 2.188 4.233 -6.280 1.00 0.00 C ATOM 323 C VAL A 24 1.572 2.855 -6.504 1.00 0.00 C ATOM 324 O VAL A 24 1.870 2.190 -7.497 1.00 0.00 O ATOM 325 CB VAL A 24 2.953 4.251 -4.941 1.00 0.00 C ATOM 326 CG1 VAL A 24 3.877 3.049 -4.829 1.00 0.00 C ATOM 327 CG2 VAL A 24 3.748 5.536 -4.802 1.00 0.00 C ATOM 0 H VAL A 24 0.745 5.482 -5.421 1.00 0.00 H new ATOM 0 HA VAL A 24 2.892 4.436 -7.087 1.00 0.00 H new ATOM 0 HB VAL A 24 2.223 4.200 -4.133 1.00 0.00 H new ATOM 0 HG11 VAL A 24 4.406 3.084 -3.876 1.00 0.00 H new ATOM 0 HG12 VAL A 24 3.290 2.132 -4.885 1.00 0.00 H new ATOM 0 HG13 VAL A 24 4.599 3.068 -5.645 1.00 0.00 H new ATOM 0 HG21 VAL A 24 4.282 5.533 -3.852 1.00 0.00 H new ATOM 0 HG22 VAL A 24 4.464 5.611 -5.620 1.00 0.00 H new ATOM 0 HG23 VAL A 24 3.070 6.389 -4.834 1.00 0.00 H new ATOM 337 N CYS A 25 0.715 2.435 -5.578 1.00 0.00 N ATOM 338 CA CYS A 25 0.058 1.136 -5.665 1.00 0.00 C ATOM 339 C CYS A 25 -0.860 0.930 -4.473 1.00 0.00 C ATOM 340 O CYS A 25 -0.612 1.455 -3.388 1.00 0.00 O ATOM 341 CB CYS A 25 1.090 0.000 -5.719 1.00 0.00 C ATOM 342 SG CYS A 25 2.210 -0.066 -4.280 1.00 0.00 S ATOM 0 H CYS A 25 0.459 2.979 -4.754 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.529 1.119 -6.583 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.563 -0.951 -5.798 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.687 0.110 -6.624 1.00 0.00 H new ATOM 347 N GLU A 26 -1.915 0.163 -4.674 1.00 0.00 N ATOM 348 CA GLU A 26 -2.855 -0.123 -3.609 1.00 0.00 C ATOM 349 C GLU A 26 -2.540 -1.472 -2.980 1.00 0.00 C ATOM 350 O GLU A 26 -1.912 -2.323 -3.609 1.00 0.00 O ATOM 351 CB GLU A 26 -4.294 -0.066 -4.123 1.00 0.00 C ATOM 352 CG GLU A 26 -4.498 -0.693 -5.489 1.00 0.00 C ATOM 353 CD GLU A 26 -5.787 -0.225 -6.123 1.00 0.00 C ATOM 354 OE1 GLU A 26 -6.871 -0.525 -5.578 1.00 0.00 O ATOM 355 OE2 GLU A 26 -5.727 0.499 -7.140 1.00 0.00 O ATOM 0 H GLU A 26 -2.142 -0.274 -5.567 1.00 0.00 H new ATOM 0 HA GLU A 26 -2.755 0.641 -2.838 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -4.943 -0.568 -3.406 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -4.611 0.976 -4.164 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -3.659 -0.439 -6.137 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -4.510 -1.779 -5.395 1.00 0.00 H new ATOM 362 N GLY A 27 -2.950 -1.638 -1.731 1.00 0.00 N ATOM 363 CA GLY A 27 -2.690 -2.866 -1.009 1.00 0.00 C ATOM 364 C GLY A 27 -3.293 -4.088 -1.672 1.00 0.00 C ATOM 365 O GLY A 27 -4.424 -4.047 -2.163 1.00 0.00 O ATOM 0 H GLY A 27 -3.464 -0.935 -1.200 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -1.613 -3.005 -0.917 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -3.087 -2.776 0.002 1.00 0.00 H new ATOM 369 N GLU A 28 -2.530 -5.170 -1.690 1.00 0.00 N ATOM 370 CA GLU A 28 -2.971 -6.417 -2.303 1.00 0.00 C ATOM 371 C GLU A 28 -3.006 -7.551 -1.276 1.00 0.00 C ATOM 372 O GLU A 28 -3.099 -8.725 -1.633 1.00 0.00 O ATOM 373 CB GLU A 28 -2.028 -6.772 -3.457 1.00 0.00 C ATOM 374 CG GLU A 28 -0.577 -6.923 -3.023 1.00 0.00 C ATOM 375 CD GLU A 28 0.398 -6.911 -4.184 1.00 0.00 C ATOM 376 OE1 GLU A 28 0.259 -7.757 -5.090 1.00 0.00 O ATOM 377 OE2 GLU A 28 1.314 -6.055 -4.179 1.00 0.00 O ATOM 0 H GLU A 28 -1.595 -5.211 -1.284 1.00 0.00 H new ATOM 0 HA GLU A 28 -3.983 -6.284 -2.685 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -2.361 -7.702 -3.917 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -2.093 -5.998 -4.222 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -0.324 -6.115 -2.336 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -0.465 -7.857 -2.472 1.00 0.00 H new ATOM 384 N SER A 29 -2.932 -7.193 0.002 1.00 0.00 N ATOM 385 CA SER A 29 -2.949 -8.179 1.076 1.00 0.00 C ATOM 386 C SER A 29 -4.361 -8.702 1.345 1.00 0.00 C ATOM 387 O SER A 29 -5.326 -7.937 1.377 1.00 0.00 O ATOM 388 CB SER A 29 -2.354 -7.577 2.350 1.00 0.00 C ATOM 389 OG SER A 29 -2.986 -6.352 2.681 1.00 0.00 O ATOM 0 H SER A 29 -2.860 -6.226 0.319 1.00 0.00 H new ATOM 0 HA SER A 29 -2.341 -9.026 0.759 1.00 0.00 H new ATOM 0 HB2 SER A 29 -2.465 -8.281 3.175 1.00 0.00 H new ATOM 0 HB3 SER A 29 -1.285 -7.413 2.213 1.00 0.00 H new ATOM 0 HG SER A 29 -2.542 -5.617 2.208 1.00 0.00 H new ATOM 395 N ASP A 30 -4.469 -10.007 1.548 1.00 0.00 N ATOM 396 CA ASP A 30 -5.748 -10.649 1.824 1.00 0.00 C ATOM 397 C ASP A 30 -5.509 -11.968 2.557 1.00 0.00 C ATOM 398 O ASP A 30 -4.637 -12.750 2.175 1.00 0.00 O ATOM 399 CB ASP A 30 -6.517 -10.892 0.516 1.00 0.00 C ATOM 400 CG ASP A 30 -7.940 -11.375 0.736 1.00 0.00 C ATOM 401 OD1 ASP A 30 -8.128 -12.470 1.298 1.00 0.00 O ATOM 402 OD2 ASP A 30 -8.878 -10.654 0.339 1.00 0.00 O ATOM 0 H ASP A 30 -3.677 -10.649 1.526 1.00 0.00 H new ATOM 0 HA ASP A 30 -6.349 -9.995 2.456 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -6.540 -9.968 -0.061 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -5.979 -11.628 -0.082 1.00 0.00 H new ATOM 407 N PRO A 31 -6.269 -12.224 3.634 1.00 0.00 N ATOM 408 CA PRO A 31 -6.138 -13.446 4.443 1.00 0.00 C ATOM 409 C PRO A 31 -6.369 -14.735 3.647 1.00 0.00 C ATOM 410 O PRO A 31 -5.972 -15.814 4.086 1.00 0.00 O ATOM 411 CB PRO A 31 -7.216 -13.290 5.523 1.00 0.00 C ATOM 412 CG PRO A 31 -8.149 -12.252 4.999 1.00 0.00 C ATOM 413 CD PRO A 31 -7.311 -11.331 4.165 1.00 0.00 C ATOM 0 HA PRO A 31 -5.126 -13.544 4.835 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -7.735 -14.232 5.700 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -6.779 -12.983 6.473 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -8.943 -12.704 4.404 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -8.630 -11.712 5.814 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -7.892 -10.868 3.367 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -6.886 -10.523 4.760 1.00 0.00 H new ATOM 421 N ARG A 32 -7.019 -14.621 2.491 1.00 0.00 N ATOM 422 CA ARG A 32 -7.311 -15.779 1.651 1.00 0.00 C ATOM 423 C ARG A 32 -6.030 -16.503 1.234 1.00 0.00 C ATOM 424 O ARG A 32 -5.989 -17.732 1.221 1.00 0.00 O ATOM 425 CB ARG A 32 -8.098 -15.354 0.411 1.00 0.00 C ATOM 426 CG ARG A 32 -8.754 -16.511 -0.323 1.00 0.00 C ATOM 427 CD ARG A 32 -9.715 -17.267 0.585 1.00 0.00 C ATOM 428 NE ARG A 32 -10.466 -18.301 -0.134 1.00 0.00 N ATOM 429 CZ ARG A 32 -11.437 -18.048 -1.017 1.00 0.00 C ATOM 430 NH1 ARG A 32 -11.814 -16.794 -1.258 1.00 0.00 N ATOM 431 NH2 ARG A 32 -12.041 -19.052 -1.647 1.00 0.00 N ATOM 0 H ARG A 32 -7.354 -13.735 2.114 1.00 0.00 H new ATOM 0 HA ARG A 32 -7.915 -16.470 2.239 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -8.867 -14.640 0.707 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -7.427 -14.835 -0.274 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -9.292 -16.135 -1.193 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -7.987 -17.192 -0.692 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -9.155 -17.728 1.399 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -10.413 -16.563 1.037 1.00 0.00 H new ATOM 0 HE ARG A 32 -10.232 -19.276 0.052 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -11.361 -16.022 -0.768 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -12.555 -16.605 -1.933 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -11.763 -20.015 -1.456 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -12.782 -18.859 -2.321 1.00 0.00 H new ATOM 444 N ASN A 33 -4.990 -15.736 0.908 1.00 0.00 N ATOM 445 CA ASN A 33 -3.702 -16.309 0.509 1.00 0.00 C ATOM 446 C ASN A 33 -2.605 -15.237 0.342 1.00 0.00 C ATOM 447 O ASN A 33 -1.468 -15.474 0.770 1.00 0.00 O ATOM 448 CB ASN A 33 -3.818 -17.207 -0.749 1.00 0.00 C ATOM 449 CG ASN A 33 -3.936 -16.461 -2.068 1.00 0.00 C ATOM 450 OD1 ASN A 33 -2.969 -15.888 -2.563 1.00 0.00 O ATOM 451 ND2 ASN A 33 -5.125 -16.471 -2.650 1.00 0.00 N ATOM 0 H ASN A 33 -5.013 -14.716 0.912 1.00 0.00 H new ATOM 0 HA ASN A 33 -3.393 -16.953 1.332 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -2.944 -17.856 -0.794 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -4.689 -17.853 -0.636 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -5.261 -15.992 -3.540 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -5.905 -16.958 -2.208 1.00 0.00 H new ATOM 458 N PRO A 34 -2.885 -14.044 -0.257 1.00 0.00 N ATOM 459 CA PRO A 34 -1.858 -13.011 -0.415 1.00 0.00 C ATOM 460 C PRO A 34 -1.539 -12.331 0.915 1.00 0.00 C ATOM 461 O PRO A 34 -2.149 -11.333 1.290 1.00 0.00 O ATOM 462 CB PRO A 34 -2.472 -12.027 -1.411 1.00 0.00 C ATOM 463 CG PRO A 34 -3.943 -12.182 -1.254 1.00 0.00 C ATOM 464 CD PRO A 34 -4.186 -13.599 -0.810 1.00 0.00 C ATOM 0 HA PRO A 34 -0.909 -13.419 -0.762 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -2.159 -11.005 -1.199 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -2.159 -12.251 -2.431 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -4.330 -11.475 -0.520 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -4.456 -11.978 -2.194 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -4.974 -13.650 -0.059 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -4.499 -14.228 -1.644 1.00 0.00 H new ATOM 472 N LYS A 35 -0.580 -12.895 1.624 1.00 0.00 N ATOM 473 CA LYS A 35 -0.170 -12.372 2.916 1.00 0.00 C ATOM 474 C LYS A 35 0.737 -11.163 2.743 1.00 0.00 C ATOM 475 O LYS A 35 1.538 -11.116 1.812 1.00 0.00 O ATOM 476 CB LYS A 35 0.532 -13.470 3.718 1.00 0.00 C ATOM 477 CG LYS A 35 1.669 -14.145 2.966 1.00 0.00 C ATOM 478 CD LYS A 35 2.050 -15.474 3.598 1.00 0.00 C ATOM 479 CE LYS A 35 0.911 -16.482 3.513 1.00 0.00 C ATOM 480 NZ LYS A 35 0.524 -16.773 2.102 1.00 0.00 N ATOM 0 H LYS A 35 -0.065 -13.723 1.325 1.00 0.00 H new ATOM 0 HA LYS A 35 -1.055 -12.048 3.464 1.00 0.00 H new ATOM 0 HB2 LYS A 35 0.923 -13.040 4.640 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -0.201 -14.224 4.003 1.00 0.00 H new ATOM 0 HG2 LYS A 35 1.374 -14.306 1.929 1.00 0.00 H new ATOM 0 HG3 LYS A 35 2.537 -13.486 2.952 1.00 0.00 H new ATOM 0 HD2 LYS A 35 2.931 -15.876 3.098 1.00 0.00 H new ATOM 0 HD3 LYS A 35 2.320 -15.317 4.642 1.00 0.00 H new ATOM 0 HE2 LYS A 35 1.209 -17.408 4.005 1.00 0.00 H new ATOM 0 HE3 LYS A 35 0.046 -16.098 4.054 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 0.358 -17.794 1.991 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -0.345 -16.253 1.866 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 1.289 -16.475 1.464 1.00 0.00 H new ATOM 493 N ALA A 36 0.585 -10.191 3.636 1.00 0.00 N ATOM 494 CA ALA A 36 1.370 -8.961 3.599 1.00 0.00 C ATOM 495 C ALA A 36 2.867 -9.249 3.568 1.00 0.00 C ATOM 496 O ALA A 36 3.339 -10.205 4.183 1.00 0.00 O ATOM 497 CB ALA A 36 1.025 -8.083 4.791 1.00 0.00 C ATOM 0 H ALA A 36 -0.084 -10.233 4.405 1.00 0.00 H new ATOM 0 HA ALA A 36 1.117 -8.432 2.680 1.00 0.00 H new ATOM 0 HB1 ALA A 36 1.617 -7.168 4.753 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -0.035 -7.831 4.762 1.00 0.00 H new ATOM 0 HB3 ALA A 36 1.246 -8.619 5.714 1.00 0.00 H new ATOM 503 N CYS A 37 3.599 -8.421 2.835 1.00 0.00 N ATOM 504 CA CYS A 37 5.043 -8.574 2.693 1.00 0.00 C ATOM 505 C CYS A 37 5.800 -7.473 3.445 1.00 0.00 C ATOM 506 O CYS A 37 6.285 -6.519 2.830 1.00 0.00 O ATOM 507 CB CYS A 37 5.431 -8.529 1.211 1.00 0.00 C ATOM 508 SG CYS A 37 4.534 -9.705 0.144 1.00 0.00 S ATOM 0 H CYS A 37 3.212 -7.628 2.324 1.00 0.00 H new ATOM 0 HA CYS A 37 5.318 -9.538 3.122 1.00 0.00 H new ATOM 0 HB2 CYS A 37 5.261 -7.519 0.837 1.00 0.00 H new ATOM 0 HB3 CYS A 37 6.500 -8.725 1.124 1.00 0.00 H new ATOM 513 N PRO A 38 5.930 -7.576 4.780 1.00 0.00 N ATOM 514 CA PRO A 38 6.636 -6.586 5.590 1.00 0.00 C ATOM 515 C PRO A 38 8.143 -6.839 5.615 1.00 0.00 C ATOM 516 O PRO A 38 8.786 -6.724 6.656 1.00 0.00 O ATOM 517 CB PRO A 38 6.036 -6.770 6.994 1.00 0.00 C ATOM 518 CG PRO A 38 5.099 -7.938 6.905 1.00 0.00 C ATOM 519 CD PRO A 38 5.417 -8.654 5.623 1.00 0.00 C ATOM 0 HA PRO A 38 6.518 -5.576 5.197 1.00 0.00 H new ATOM 0 HB2 PRO A 38 6.819 -6.955 7.730 1.00 0.00 H new ATOM 0 HB3 PRO A 38 5.507 -5.871 7.311 1.00 0.00 H new ATOM 0 HG2 PRO A 38 5.227 -8.602 7.760 1.00 0.00 H new ATOM 0 HG3 PRO A 38 4.062 -7.603 6.913 1.00 0.00 H new ATOM 0 HD2 PRO A 38 6.156 -9.441 5.770 1.00 0.00 H new ATOM 0 HD3 PRO A 38 4.534 -9.123 5.190 1.00 0.00 H new ATOM 527 N ARG A 39 8.698 -7.195 4.463 1.00 0.00 N ATOM 528 CA ARG A 39 10.124 -7.471 4.354 1.00 0.00 C ATOM 529 C ARG A 39 10.925 -6.174 4.309 1.00 0.00 C ATOM 530 O ARG A 39 12.056 -6.115 4.792 1.00 0.00 O ATOM 531 CB ARG A 39 10.413 -8.321 3.113 1.00 0.00 C ATOM 532 CG ARG A 39 11.872 -8.745 2.984 1.00 0.00 C ATOM 533 CD ARG A 39 12.345 -9.500 4.218 1.00 0.00 C ATOM 534 NE ARG A 39 13.741 -9.926 4.103 1.00 0.00 N ATOM 535 CZ ARG A 39 14.415 -10.541 5.079 1.00 0.00 C ATOM 536 NH1 ARG A 39 13.830 -10.774 6.250 1.00 0.00 N ATOM 537 NH2 ARG A 39 15.677 -10.917 4.885 1.00 0.00 N ATOM 0 H ARG A 39 8.181 -7.299 3.590 1.00 0.00 H new ATOM 0 HA ARG A 39 10.430 -8.031 5.237 1.00 0.00 H new ATOM 0 HB2 ARG A 39 9.786 -9.212 3.141 1.00 0.00 H new ATOM 0 HB3 ARG A 39 10.128 -7.758 2.224 1.00 0.00 H new ATOM 0 HG2 ARG A 39 11.992 -9.375 2.103 1.00 0.00 H new ATOM 0 HG3 ARG A 39 12.496 -7.864 2.834 1.00 0.00 H new ATOM 0 HD2 ARG A 39 12.232 -8.865 5.096 1.00 0.00 H new ATOM 0 HD3 ARG A 39 11.712 -10.374 4.373 1.00 0.00 H new ATOM 0 HE ARG A 39 14.228 -9.742 3.226 1.00 0.00 H new ATOM 0 HH11 ARG A 39 12.865 -10.483 6.405 1.00 0.00 H new ATOM 0 HH12 ARG A 39 14.347 -11.244 6.994 1.00 0.00 H new ATOM 0 HH21 ARG A 39 16.131 -10.736 3.990 1.00 0.00 H new ATOM 0 HH22 ARG A 39 16.190 -11.386 5.631 1.00 0.00 H new ATOM 550 N ASN A 40 10.332 -5.143 3.724 1.00 0.00 N ATOM 551 CA ASN A 40 10.980 -3.845 3.609 1.00 0.00 C ATOM 552 C ASN A 40 9.934 -2.786 3.290 1.00 0.00 C ATOM 553 O ASN A 40 8.893 -3.095 2.704 1.00 0.00 O ATOM 554 CB ASN A 40 12.059 -3.868 2.519 1.00 0.00 C ATOM 555 CG ASN A 40 13.170 -2.863 2.775 1.00 0.00 C ATOM 556 OD1 ASN A 40 12.925 -1.677 2.970 1.00 0.00 O ATOM 557 ND2 ASN A 40 14.406 -3.337 2.777 1.00 0.00 N ATOM 0 H ASN A 40 9.397 -5.182 3.319 1.00 0.00 H new ATOM 0 HA ASN A 40 11.463 -3.607 4.557 1.00 0.00 H new ATOM 0 HB2 ASN A 40 12.487 -4.869 2.457 1.00 0.00 H new ATOM 0 HB3 ASN A 40 11.599 -3.658 1.553 1.00 0.00 H new ATOM 0 HD21 ASN A 40 15.193 -2.710 2.945 1.00 0.00 H new ATOM 0 HD22 ASN A 40 14.572 -4.330 2.611 1.00 0.00 H new ATOM 564 N ALA A 41 10.203 -1.553 3.684 1.00 0.00 N ATOM 565 CA ALA A 41 9.281 -0.457 3.442 1.00 0.00 C ATOM 566 C ALA A 41 9.712 0.354 2.230 1.00 0.00 C ATOM 567 O ALA A 41 10.878 0.726 2.104 1.00 0.00 O ATOM 568 CB ALA A 41 9.190 0.431 4.671 1.00 0.00 C ATOM 0 H ALA A 41 11.056 -1.285 4.175 1.00 0.00 H new ATOM 0 HA ALA A 41 8.295 -0.874 3.237 1.00 0.00 H new ATOM 0 HB1 ALA A 41 8.496 1.249 4.478 1.00 0.00 H new ATOM 0 HB2 ALA A 41 8.833 -0.155 5.518 1.00 0.00 H new ATOM 0 HB3 ALA A 41 10.175 0.837 4.900 1.00 0.00 H new ATOM 574 N ASP A 42 8.763 0.636 1.351 1.00 0.00 N ATOM 575 CA ASP A 42 9.037 1.414 0.154 1.00 0.00 C ATOM 576 C ASP A 42 9.095 2.897 0.487 1.00 0.00 C ATOM 577 O ASP A 42 8.120 3.466 0.977 1.00 0.00 O ATOM 578 CB ASP A 42 7.954 1.184 -0.905 1.00 0.00 C ATOM 579 CG ASP A 42 8.168 -0.068 -1.734 1.00 0.00 C ATOM 580 OD1 ASP A 42 9.211 -0.722 -1.575 1.00 0.00 O ATOM 581 OD2 ASP A 42 7.291 -0.376 -2.573 1.00 0.00 O ATOM 0 H ASP A 42 7.793 0.336 1.445 1.00 0.00 H new ATOM 0 HA ASP A 42 10.000 1.089 -0.240 1.00 0.00 H new ATOM 0 HB2 ASP A 42 6.984 1.121 -0.412 1.00 0.00 H new ATOM 0 HB3 ASP A 42 7.919 2.047 -1.569 1.00 0.00 H new ATOM 586 N PRO A 43 10.233 3.550 0.210 1.00 0.00 N ATOM 587 CA PRO A 43 10.411 4.983 0.471 1.00 0.00 C ATOM 588 C PRO A 43 9.422 5.826 -0.330 1.00 0.00 C ATOM 589 O PRO A 43 9.072 6.942 0.055 1.00 0.00 O ATOM 590 CB PRO A 43 11.851 5.263 0.021 1.00 0.00 C ATOM 591 CG PRO A 43 12.205 4.133 -0.886 1.00 0.00 C ATOM 592 CD PRO A 43 11.435 2.944 -0.387 1.00 0.00 C ATOM 0 HA PRO A 43 10.233 5.237 1.516 1.00 0.00 H new ATOM 0 HB2 PRO A 43 11.923 6.220 -0.496 1.00 0.00 H new ATOM 0 HB3 PRO A 43 12.528 5.310 0.874 1.00 0.00 H new ATOM 0 HG2 PRO A 43 11.941 4.364 -1.918 1.00 0.00 H new ATOM 0 HG3 PRO A 43 13.277 3.939 -0.867 1.00 0.00 H new ATOM 0 HD2 PRO A 43 11.181 2.259 -1.196 1.00 0.00 H new ATOM 0 HD3 PRO A 43 12.005 2.373 0.346 1.00 0.00 H new ATOM 600 N ARG A 44 8.977 5.262 -1.447 1.00 0.00 N ATOM 601 CA ARG A 44 8.024 5.919 -2.329 1.00 0.00 C ATOM 602 C ARG A 44 6.659 6.063 -1.658 1.00 0.00 C ATOM 603 O ARG A 44 5.916 6.993 -1.949 1.00 0.00 O ATOM 604 CB ARG A 44 7.885 5.132 -3.639 1.00 0.00 C ATOM 605 CG ARG A 44 7.582 3.656 -3.431 1.00 0.00 C ATOM 606 CD ARG A 44 7.366 2.927 -4.747 1.00 0.00 C ATOM 607 NE ARG A 44 7.158 1.494 -4.541 1.00 0.00 N ATOM 608 CZ ARG A 44 6.774 0.638 -5.482 1.00 0.00 C ATOM 609 NH1 ARG A 44 6.498 1.060 -6.713 1.00 0.00 N ATOM 610 NH2 ARG A 44 6.655 -0.645 -5.174 1.00 0.00 N ATOM 0 H ARG A 44 9.267 4.337 -1.765 1.00 0.00 H new ATOM 0 HA ARG A 44 8.402 6.918 -2.549 1.00 0.00 H new ATOM 0 HB2 ARG A 44 7.091 5.577 -4.238 1.00 0.00 H new ATOM 0 HB3 ARG A 44 8.808 5.228 -4.211 1.00 0.00 H new ATOM 0 HG2 ARG A 44 8.405 3.190 -2.890 1.00 0.00 H new ATOM 0 HG3 ARG A 44 6.693 3.553 -2.809 1.00 0.00 H new ATOM 0 HD2 ARG A 44 6.503 3.350 -5.261 1.00 0.00 H new ATOM 0 HD3 ARG A 44 8.229 3.081 -5.395 1.00 0.00 H new ATOM 0 HE ARG A 44 7.320 1.124 -3.604 1.00 0.00 H new ATOM 0 HH11 ARG A 44 6.580 2.050 -6.943 1.00 0.00 H new ATOM 0 HH12 ARG A 44 6.204 0.393 -7.427 1.00 0.00 H new ATOM 0 HH21 ARG A 44 6.857 -0.963 -4.226 1.00 0.00 H new ATOM 0 HH22 ARG A 44 6.361 -1.315 -5.885 1.00 0.00 H new ATOM 623 N ILE A 45 6.333 5.138 -0.765 1.00 0.00 N ATOM 624 CA ILE A 45 5.055 5.180 -0.069 1.00 0.00 C ATOM 625 C ILE A 45 5.039 6.304 0.960 1.00 0.00 C ATOM 626 O ILE A 45 5.754 6.249 1.960 1.00 0.00 O ATOM 627 CB ILE A 45 4.751 3.846 0.650 1.00 0.00 C ATOM 628 CG1 ILE A 45 4.778 2.675 -0.337 1.00 0.00 C ATOM 629 CG2 ILE A 45 3.403 3.918 1.358 1.00 0.00 C ATOM 630 CD1 ILE A 45 3.674 2.712 -1.371 1.00 0.00 C ATOM 0 H ILE A 45 6.932 4.354 -0.507 1.00 0.00 H new ATOM 0 HA ILE A 45 4.290 5.356 -0.825 1.00 0.00 H new ATOM 0 HB ILE A 45 5.527 3.677 1.397 1.00 0.00 H new ATOM 0 HG12 ILE A 45 5.740 2.668 -0.849 1.00 0.00 H new ATOM 0 HG13 ILE A 45 4.707 1.742 0.221 1.00 0.00 H new ATOM 0 HG21 ILE A 45 3.204 2.971 1.859 1.00 0.00 H new ATOM 0 HG22 ILE A 45 3.421 4.721 2.094 1.00 0.00 H new ATOM 0 HG23 ILE A 45 2.618 4.114 0.627 1.00 0.00 H new ATOM 0 HD11 ILE A 45 3.764 1.849 -2.031 1.00 0.00 H new ATOM 0 HD12 ILE A 45 2.706 2.687 -0.871 1.00 0.00 H new ATOM 0 HD13 ILE A 45 3.755 3.627 -1.958 1.00 0.00 H new ATOM 642 N ALA A 46 4.225 7.320 0.719 1.00 0.00 N ATOM 643 CA ALA A 46 4.131 8.429 1.648 1.00 0.00 C ATOM 644 C ALA A 46 2.831 8.367 2.431 1.00 0.00 C ATOM 645 O ALA A 46 2.813 8.586 3.641 1.00 0.00 O ATOM 646 CB ALA A 46 4.243 9.751 0.923 1.00 0.00 C ATOM 0 H ALA A 46 3.627 7.398 -0.104 1.00 0.00 H new ATOM 0 HA ALA A 46 4.962 8.349 2.349 1.00 0.00 H new ATOM 0 HB1 ALA A 46 4.170 10.567 1.642 1.00 0.00 H new ATOM 0 HB2 ALA A 46 5.203 9.804 0.410 1.00 0.00 H new ATOM 0 HB3 ALA A 46 3.437 9.836 0.194 1.00 0.00 H new ATOM 652 N TYR A 47 1.741 8.073 1.736 1.00 0.00 N ATOM 653 CA TYR A 47 0.435 7.995 2.376 1.00 0.00 C ATOM 654 C TYR A 47 -0.509 7.111 1.575 1.00 0.00 C ATOM 655 O TYR A 47 -0.389 7.009 0.358 1.00 0.00 O ATOM 656 CB TYR A 47 -0.159 9.403 2.557 1.00 0.00 C ATOM 657 CG TYR A 47 -0.001 10.307 1.347 1.00 0.00 C ATOM 658 CD1 TYR A 47 -0.714 10.078 0.177 1.00 0.00 C ATOM 659 CD2 TYR A 47 0.874 11.386 1.379 1.00 0.00 C ATOM 660 CE1 TYR A 47 -0.559 10.898 -0.926 1.00 0.00 C ATOM 661 CE2 TYR A 47 1.033 12.210 0.280 1.00 0.00 C ATOM 662 CZ TYR A 47 0.315 11.961 -0.869 1.00 0.00 C ATOM 663 OH TYR A 47 0.475 12.773 -1.966 1.00 0.00 O ATOM 0 H TYR A 47 1.734 7.885 0.733 1.00 0.00 H new ATOM 0 HA TYR A 47 0.563 7.545 3.361 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -1.220 9.310 2.791 1.00 0.00 H new ATOM 0 HB3 TYR A 47 0.316 9.878 3.415 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -1.401 9.246 0.128 1.00 0.00 H new ATOM 0 HD2 TYR A 47 1.439 11.584 2.277 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -1.121 10.706 -1.828 1.00 0.00 H new ATOM 0 HE2 TYR A 47 1.717 13.045 0.322 1.00 0.00 H new ATOM 0 HH TYR A 47 1.191 12.419 -2.533 1.00 0.00 H new ATOM 673 N GLY A 48 -1.438 6.469 2.262 1.00 0.00 N ATOM 674 CA GLY A 48 -2.378 5.602 1.592 1.00 0.00 C ATOM 675 C GLY A 48 -3.809 5.919 1.957 1.00 0.00 C ATOM 676 O GLY A 48 -4.148 6.029 3.134 1.00 0.00 O ATOM 0 H GLY A 48 -1.557 6.533 3.273 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -2.251 5.696 0.514 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -2.160 4.565 1.850 1.00 0.00 H new ATOM 680 N ILE A 49 -4.648 6.058 0.945 1.00 0.00 N ATOM 681 CA ILE A 49 -6.053 6.352 1.153 1.00 0.00 C ATOM 682 C ILE A 49 -6.825 5.047 1.296 1.00 0.00 C ATOM 683 O ILE A 49 -7.118 4.366 0.308 1.00 0.00 O ATOM 684 CB ILE A 49 -6.658 7.199 -0.001 1.00 0.00 C ATOM 685 CG1 ILE A 49 -6.009 8.590 -0.072 1.00 0.00 C ATOM 686 CG2 ILE A 49 -8.166 7.339 0.170 1.00 0.00 C ATOM 687 CD1 ILE A 49 -4.629 8.607 -0.699 1.00 0.00 C ATOM 0 H ILE A 49 -4.377 5.971 -0.034 1.00 0.00 H new ATOM 0 HA ILE A 49 -6.136 6.944 2.064 1.00 0.00 H new ATOM 0 HB ILE A 49 -6.453 6.677 -0.935 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -6.661 9.253 -0.641 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -5.941 8.998 0.937 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -8.571 7.935 -0.648 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -8.626 6.351 0.161 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -8.380 7.831 1.119 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -4.246 9.628 -0.709 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -3.958 7.973 -0.119 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -4.689 8.233 -1.721 1.00 0.00 H new ATOM 699 N CYS A 50 -7.129 4.691 2.532 1.00 0.00 N ATOM 700 CA CYS A 50 -7.851 3.463 2.814 1.00 0.00 C ATOM 701 C CYS A 50 -9.355 3.728 2.812 1.00 0.00 C ATOM 702 O CYS A 50 -9.831 4.613 3.520 1.00 0.00 O ATOM 703 CB CYS A 50 -7.419 2.884 4.164 1.00 0.00 C ATOM 704 SG CYS A 50 -5.638 2.484 4.306 1.00 0.00 S ATOM 0 H CYS A 50 -6.886 5.237 3.359 1.00 0.00 H new ATOM 0 HA CYS A 50 -7.618 2.736 2.036 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -7.679 3.597 4.947 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -7.995 1.978 4.354 1.00 0.00 H new ATOM 709 N PRO A 51 -10.120 2.970 2.010 1.00 0.00 N ATOM 710 CA PRO A 51 -11.576 3.122 1.906 1.00 0.00 C ATOM 711 C PRO A 51 -12.310 2.596 3.137 1.00 0.00 C ATOM 712 O PRO A 51 -13.062 1.624 3.059 1.00 0.00 O ATOM 713 CB PRO A 51 -11.950 2.297 0.663 1.00 0.00 C ATOM 714 CG PRO A 51 -10.653 1.911 0.026 1.00 0.00 C ATOM 715 CD PRO A 51 -9.635 1.908 1.127 1.00 0.00 C ATOM 0 HA PRO A 51 -11.862 4.171 1.832 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -12.528 1.415 0.938 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -12.565 2.880 -0.023 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -10.725 0.929 -0.441 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -10.378 2.617 -0.757 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -9.591 0.945 1.636 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -8.633 2.117 0.753 1.00 0.00 H new ATOM 723 N LEU A 52 -12.081 3.241 4.269 1.00 0.00 N ATOM 724 CA LEU A 52 -12.709 2.851 5.523 1.00 0.00 C ATOM 725 C LEU A 52 -12.744 4.028 6.491 1.00 0.00 C ATOM 726 O LEU A 52 -12.666 3.855 7.708 1.00 0.00 O ATOM 727 CB LEU A 52 -11.972 1.648 6.142 1.00 0.00 C ATOM 728 CG LEU A 52 -10.438 1.672 6.044 1.00 0.00 C ATOM 729 CD1 LEU A 52 -9.830 2.660 7.028 1.00 0.00 C ATOM 730 CD2 LEU A 52 -9.872 0.279 6.272 1.00 0.00 C ATOM 0 H LEU A 52 -11.458 4.045 4.346 1.00 0.00 H new ATOM 0 HA LEU A 52 -13.737 2.551 5.320 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -12.248 1.581 7.194 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -12.333 0.739 5.660 1.00 0.00 H new ATOM 0 HG LEU A 52 -10.174 2.001 5.039 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -8.744 2.650 6.930 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -10.204 3.662 6.816 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -10.105 2.378 8.044 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -8.785 0.312 6.200 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -10.159 -0.073 7.263 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -10.266 -0.402 5.517 1.00 0.00 H new ATOM 742 N ALA A 53 -12.877 5.220 5.927 1.00 0.00 N ATOM 743 CA ALA A 53 -12.938 6.451 6.696 1.00 0.00 C ATOM 744 C ALA A 53 -13.369 7.581 5.778 1.00 0.00 C ATOM 745 O ALA A 53 -13.674 8.679 6.282 1.00 0.00 O ATOM 746 CB ALA A 53 -11.586 6.764 7.327 1.00 0.00 C ATOM 747 OXT ALA A 53 -13.399 7.345 4.550 1.00 0.00 O ATOM 0 H ALA A 53 -12.946 5.359 4.919 1.00 0.00 H new ATOM 0 HA ALA A 53 -13.661 6.336 7.503 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -11.656 7.690 7.898 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -11.297 5.949 7.991 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -10.836 6.877 6.544 1.00 0.00 H new