USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 312 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 6 ASN : amide:sc= -0.976 K(o=-0.66,f=-8!) USER MOD Set 1.2: A 8 THR OG1 : rot 46:sc= 0.319 USER MOD Single : A 2 SER OG : rot 28:sc= -2.26! USER MOD Single : A 7 THR OG1 : rot 180:sc= -0.0536 USER MOD Single : A 11 ASN : amide:sc= -0.188 X(o=-0.19,f=-0.069) USER MOD Single : A 13 TYR OH : rot 155:sc= -7.19! USER MOD Single : A 14 ASN :FLIP amide:sc= -1.1 F(o=-3.7!,f=-1.1) USER MOD Single : A 15 THR OG1 : rot 92:sc= 1.05 USER MOD Single : A 22 SER OG : rot 180:sc= 0.127 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot -68:sc= -6.47! USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 SER OG : rot -51:sc= 1.09 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0.0543 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ 136:sc= -0.802 (180deg=-3.72!) USER MOD ----------------------------------------------------------------- ATOM 25 N SER A 2 -4.175 4.272 -3.061 1.00 0.00 N ATOM 26 CA SER A 2 -2.966 3.582 -2.634 1.00 0.00 C ATOM 27 C SER A 2 -1.776 3.900 -3.533 1.00 0.00 C ATOM 28 O SER A 2 -1.933 4.453 -4.621 1.00 0.00 O ATOM 29 CB SER A 2 -3.204 2.072 -2.610 1.00 0.00 C ATOM 30 OG SER A 2 -3.646 1.601 -3.871 1.00 0.00 O ATOM 0 HA SER A 2 -2.728 3.935 -1.631 1.00 0.00 H new ATOM 0 HB2 SER A 2 -2.283 1.561 -2.331 1.00 0.00 H new ATOM 0 HB3 SER A 2 -3.946 1.831 -1.849 1.00 0.00 H new ATOM 0 HG SER A 2 -3.303 2.187 -4.578 1.00 0.00 H new ATOM 36 N CYS A 3 -0.579 3.544 -3.074 1.00 0.00 N ATOM 37 CA CYS A 3 0.628 3.795 -3.858 1.00 0.00 C ATOM 38 C CYS A 3 1.869 3.105 -3.278 1.00 0.00 C ATOM 39 O CYS A 3 2.554 3.661 -2.420 1.00 0.00 O ATOM 40 CB CYS A 3 0.879 5.301 -3.960 1.00 0.00 C ATOM 41 SG CYS A 3 1.767 5.804 -5.468 1.00 0.00 S ATOM 0 H CYS A 3 -0.419 3.087 -2.176 1.00 0.00 H new ATOM 0 HA CYS A 3 0.456 3.372 -4.848 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.078 5.822 -3.924 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.451 5.623 -3.090 1.00 0.00 H new ATOM 46 N CYS A 4 2.176 1.908 -3.786 1.00 0.00 N ATOM 47 CA CYS A 4 3.363 1.165 -3.351 1.00 0.00 C ATOM 48 C CYS A 4 4.338 1.040 -4.520 1.00 0.00 C ATOM 49 O CYS A 4 3.925 1.090 -5.679 1.00 0.00 O ATOM 50 CB CYS A 4 2.989 -0.227 -2.834 1.00 0.00 C ATOM 51 SG CYS A 4 3.905 -0.757 -1.350 1.00 0.00 S ATOM 0 H CYS A 4 1.620 1.433 -4.498 1.00 0.00 H new ATOM 0 HA CYS A 4 3.832 1.712 -2.533 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.922 -0.243 -2.611 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.160 -0.953 -3.629 1.00 0.00 H new ATOM 56 N PRO A 5 5.644 0.891 -4.247 1.00 0.00 N ATOM 57 CA PRO A 5 6.656 0.784 -5.300 1.00 0.00 C ATOM 58 C PRO A 5 6.301 -0.223 -6.392 1.00 0.00 C ATOM 59 O PRO A 5 6.708 -0.058 -7.542 1.00 0.00 O ATOM 60 CB PRO A 5 7.907 0.344 -4.540 1.00 0.00 C ATOM 61 CG PRO A 5 7.724 0.918 -3.180 1.00 0.00 C ATOM 62 CD PRO A 5 6.249 0.835 -2.900 1.00 0.00 C ATOM 0 HA PRO A 5 6.769 1.724 -5.839 1.00 0.00 H new ATOM 0 HB2 PRO A 5 7.992 -0.742 -4.506 1.00 0.00 H new ATOM 0 HB3 PRO A 5 8.814 0.720 -5.013 1.00 0.00 H new ATOM 0 HG2 PRO A 5 8.296 0.359 -2.439 1.00 0.00 H new ATOM 0 HG3 PRO A 5 8.073 1.950 -3.140 1.00 0.00 H new ATOM 0 HD2 PRO A 5 5.989 -0.087 -2.380 1.00 0.00 H new ATOM 0 HD3 PRO A 5 5.911 1.660 -2.273 1.00 0.00 H new ATOM 70 N ASN A 6 5.549 -1.264 -6.043 1.00 0.00 N ATOM 71 CA ASN A 6 5.166 -2.274 -7.028 1.00 0.00 C ATOM 72 C ASN A 6 4.320 -3.378 -6.401 1.00 0.00 C ATOM 73 O ASN A 6 3.998 -3.331 -5.215 1.00 0.00 O ATOM 74 CB ASN A 6 6.413 -2.883 -7.681 1.00 0.00 C ATOM 75 CG ASN A 6 7.540 -3.102 -6.690 1.00 0.00 C ATOM 76 OD1 ASN A 6 7.328 -3.086 -5.477 1.00 0.00 O ATOM 77 ND2 ASN A 6 8.748 -3.307 -7.203 1.00 0.00 N ATOM 0 H ASN A 6 5.197 -1.430 -5.100 1.00 0.00 H new ATOM 0 HA ASN A 6 4.565 -1.777 -7.789 1.00 0.00 H new ATOM 0 HB2 ASN A 6 6.149 -3.835 -8.142 1.00 0.00 H new ATOM 0 HB3 ASN A 6 6.758 -2.226 -8.480 1.00 0.00 H new ATOM 0 HD21 ASN A 6 9.545 -3.459 -6.585 1.00 0.00 H new ATOM 0 HD22 ASN A 6 8.878 -3.312 -8.215 1.00 0.00 H new ATOM 84 N THR A 7 3.966 -4.370 -7.215 1.00 0.00 N ATOM 85 CA THR A 7 3.156 -5.494 -6.754 1.00 0.00 C ATOM 86 C THR A 7 3.759 -6.127 -5.505 1.00 0.00 C ATOM 87 O THR A 7 3.041 -6.480 -4.569 1.00 0.00 O ATOM 88 CB THR A 7 3.028 -6.543 -7.859 1.00 0.00 C ATOM 89 OG1 THR A 7 4.248 -7.243 -8.031 1.00 0.00 O ATOM 90 CG2 THR A 7 2.642 -5.956 -9.200 1.00 0.00 C ATOM 0 H THR A 7 4.228 -4.418 -8.200 1.00 0.00 H new ATOM 0 HA THR A 7 2.165 -5.115 -6.503 1.00 0.00 H new ATOM 0 HB THR A 7 2.232 -7.212 -7.531 1.00 0.00 H new ATOM 0 HG1 THR A 7 4.145 -7.911 -8.741 1.00 0.00 H new ATOM 0 HG21 THR A 7 2.568 -6.754 -9.939 1.00 0.00 H new ATOM 0 HG22 THR A 7 1.679 -5.452 -9.113 1.00 0.00 H new ATOM 0 HG23 THR A 7 3.400 -5.239 -9.515 1.00 0.00 H new ATOM 98 N THR A 8 5.083 -6.265 -5.492 1.00 0.00 N ATOM 99 CA THR A 8 5.776 -6.852 -4.349 1.00 0.00 C ATOM 100 C THR A 8 5.321 -6.192 -3.052 1.00 0.00 C ATOM 101 O THR A 8 5.276 -6.829 -2.001 1.00 0.00 O ATOM 102 CB THR A 8 7.289 -6.706 -4.508 1.00 0.00 C ATOM 103 OG1 THR A 8 7.606 -5.543 -5.252 1.00 0.00 O ATOM 104 CG2 THR A 8 7.933 -7.886 -5.203 1.00 0.00 C ATOM 0 H THR A 8 5.695 -5.980 -6.257 1.00 0.00 H new ATOM 0 HA THR A 8 5.529 -7.913 -4.308 1.00 0.00 H new ATOM 0 HB THR A 8 7.682 -6.643 -3.493 1.00 0.00 H new ATOM 0 HG1 THR A 8 7.077 -4.788 -4.920 1.00 0.00 H new ATOM 0 HG21 THR A 8 9.007 -7.719 -5.284 1.00 0.00 H new ATOM 0 HG22 THR A 8 7.749 -8.793 -4.626 1.00 0.00 H new ATOM 0 HG23 THR A 8 7.507 -7.998 -6.200 1.00 0.00 H new ATOM 112 N GLY A 9 4.966 -4.915 -3.143 1.00 0.00 N ATOM 113 CA GLY A 9 4.496 -4.190 -1.979 1.00 0.00 C ATOM 114 C GLY A 9 3.011 -4.389 -1.776 1.00 0.00 C ATOM 115 O GLY A 9 2.548 -4.611 -0.653 1.00 0.00 O ATOM 0 H GLY A 9 4.996 -4.369 -4.004 1.00 0.00 H new ATOM 0 HA2 GLY A 9 5.035 -4.528 -1.094 1.00 0.00 H new ATOM 0 HA3 GLY A 9 4.711 -3.128 -2.097 1.00 0.00 H new ATOM 119 N ARG A 10 2.264 -4.333 -2.877 1.00 0.00 N ATOM 120 CA ARG A 10 0.821 -4.533 -2.832 1.00 0.00 C ATOM 121 C ARG A 10 0.499 -5.807 -2.062 1.00 0.00 C ATOM 122 O ARG A 10 -0.501 -5.885 -1.357 1.00 0.00 O ATOM 123 CB ARG A 10 0.246 -4.636 -4.250 1.00 0.00 C ATOM 124 CG ARG A 10 -0.154 -3.302 -4.857 1.00 0.00 C ATOM 125 CD ARG A 10 -1.353 -2.699 -4.143 1.00 0.00 C ATOM 126 NE ARG A 10 -2.537 -2.638 -4.997 1.00 0.00 N ATOM 127 CZ ARG A 10 -3.774 -2.465 -4.538 1.00 0.00 C ATOM 128 NH1 ARG A 10 -3.989 -2.273 -3.244 1.00 0.00 N ATOM 129 NH2 ARG A 10 -4.796 -2.461 -5.383 1.00 0.00 N ATOM 0 H ARG A 10 2.636 -4.151 -3.809 1.00 0.00 H new ATOM 0 HA ARG A 10 0.370 -3.677 -2.330 1.00 0.00 H new ATOM 0 HB2 ARG A 10 0.985 -5.110 -4.896 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -0.626 -5.290 -4.230 1.00 0.00 H new ATOM 0 HG2 ARG A 10 0.687 -2.611 -4.804 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -0.389 -3.438 -5.913 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -1.579 -3.290 -3.255 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -1.102 -1.695 -3.802 1.00 0.00 H new ATOM 0 HE ARG A 10 -2.408 -2.734 -6.004 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -3.204 -2.257 -2.593 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -4.940 -2.141 -2.899 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -4.633 -2.590 -6.382 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -5.745 -2.329 -5.034 1.00 0.00 H new ATOM 143 N ASN A 11 1.369 -6.802 -2.207 1.00 0.00 N ATOM 144 CA ASN A 11 1.201 -8.081 -1.542 1.00 0.00 C ATOM 145 C ASN A 11 1.215 -7.932 -0.027 1.00 0.00 C ATOM 146 O ASN A 11 0.308 -8.401 0.650 1.00 0.00 O ATOM 147 CB ASN A 11 2.311 -9.031 -1.983 1.00 0.00 C ATOM 148 CG ASN A 11 2.041 -9.651 -3.341 1.00 0.00 C ATOM 149 OD1 ASN A 11 0.999 -10.269 -3.559 1.00 0.00 O ATOM 150 ND2 ASN A 11 2.984 -9.487 -4.262 1.00 0.00 N ATOM 0 H ASN A 11 2.206 -6.741 -2.787 1.00 0.00 H new ATOM 0 HA ASN A 11 0.230 -8.487 -1.825 1.00 0.00 H new ATOM 0 HB2 ASN A 11 3.256 -8.489 -2.016 1.00 0.00 H new ATOM 0 HB3 ASN A 11 2.423 -9.822 -1.242 1.00 0.00 H new ATOM 0 HD21 ASN A 11 2.860 -9.881 -5.195 1.00 0.00 H new ATOM 0 HD22 ASN A 11 3.832 -8.967 -4.037 1.00 0.00 H new ATOM 157 N ILE A 12 2.245 -7.289 0.506 1.00 0.00 N ATOM 158 CA ILE A 12 2.345 -7.108 1.948 1.00 0.00 C ATOM 159 C ILE A 12 1.197 -6.268 2.476 1.00 0.00 C ATOM 160 O ILE A 12 0.556 -6.639 3.455 1.00 0.00 O ATOM 161 CB ILE A 12 3.689 -6.469 2.359 1.00 0.00 C ATOM 162 CG1 ILE A 12 4.845 -7.412 2.027 1.00 0.00 C ATOM 163 CG2 ILE A 12 3.695 -6.126 3.843 1.00 0.00 C ATOM 164 CD1 ILE A 12 5.448 -7.169 0.663 1.00 0.00 C ATOM 0 H ILE A 12 3.014 -6.888 -0.030 1.00 0.00 H new ATOM 0 HA ILE A 12 2.292 -8.102 2.391 1.00 0.00 H new ATOM 0 HB ILE A 12 3.815 -5.544 1.796 1.00 0.00 H new ATOM 0 HG12 ILE A 12 5.622 -7.302 2.784 1.00 0.00 H new ATOM 0 HG13 ILE A 12 4.491 -8.441 2.081 1.00 0.00 H new ATOM 0 HG21 ILE A 12 4.652 -5.677 4.109 1.00 0.00 H new ATOM 0 HG22 ILE A 12 2.892 -5.421 4.057 1.00 0.00 H new ATOM 0 HG23 ILE A 12 3.546 -7.034 4.427 1.00 0.00 H new ATOM 0 HD11 ILE A 12 6.262 -7.874 0.494 1.00 0.00 H new ATOM 0 HD12 ILE A 12 4.684 -7.307 -0.102 1.00 0.00 H new ATOM 0 HD13 ILE A 12 5.833 -6.151 0.612 1.00 0.00 H new ATOM 176 N TYR A 13 0.933 -5.142 1.833 1.00 0.00 N ATOM 177 CA TYR A 13 -0.144 -4.273 2.258 1.00 0.00 C ATOM 178 C TYR A 13 -1.489 -4.987 2.144 1.00 0.00 C ATOM 179 O TYR A 13 -2.338 -4.892 3.037 1.00 0.00 O ATOM 180 CB TYR A 13 -0.134 -3.004 1.415 1.00 0.00 C ATOM 181 CG TYR A 13 -0.590 -1.774 2.165 1.00 0.00 C ATOM 182 CD1 TYR A 13 -1.940 -1.516 2.366 1.00 0.00 C ATOM 183 CD2 TYR A 13 0.333 -0.872 2.677 1.00 0.00 C ATOM 184 CE1 TYR A 13 -2.356 -0.394 3.057 1.00 0.00 C ATOM 185 CE2 TYR A 13 -0.073 0.252 3.367 1.00 0.00 C ATOM 186 CZ TYR A 13 -1.419 0.486 3.555 1.00 0.00 C ATOM 187 OH TYR A 13 -1.830 1.604 4.245 1.00 0.00 O ATOM 0 H TYR A 13 1.450 -4.812 1.018 1.00 0.00 H new ATOM 0 HA TYR A 13 0.004 -4.006 3.304 1.00 0.00 H new ATOM 0 HB2 TYR A 13 0.875 -2.836 1.039 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -0.778 -3.149 0.547 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -2.676 -2.203 1.976 1.00 0.00 H new ATOM 0 HD2 TYR A 13 1.388 -1.053 2.533 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.409 -0.208 3.206 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.659 0.944 3.757 1.00 0.00 H new ATOM 0 HH TYR A 13 -1.118 1.894 4.852 1.00 0.00 H new ATOM 197 N ASN A 14 -1.673 -5.708 1.041 1.00 0.00 N ATOM 198 CA ASN A 14 -2.903 -6.438 0.796 1.00 0.00 C ATOM 199 C ASN A 14 -3.086 -7.575 1.799 1.00 0.00 C ATOM 200 O ASN A 14 -4.124 -7.663 2.456 1.00 0.00 O ATOM 201 CB ASN A 14 -2.904 -6.990 -0.625 1.00 0.00 C ATOM 202 CG ASN A 14 -3.358 -5.963 -1.646 1.00 0.00 C ATOM 203 OD1 ASN A 14 -2.748 -4.780 -1.620 1.00 0.00 O flip ATOM 204 ND2 ASN A 14 -4.249 -6.228 -2.453 1.00 0.00 N flip ATOM 0 H ASN A 14 -0.977 -5.799 0.301 1.00 0.00 H new ATOM 0 HA ASN A 14 -3.736 -5.746 0.918 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -1.901 -7.332 -0.879 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -3.559 -7.860 -0.673 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -4.692 -7.147 -2.440 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -4.544 -5.529 -3.134 1.00 0.00 H new ATOM 211 N THR A 15 -2.083 -8.444 1.923 1.00 0.00 N ATOM 212 CA THR A 15 -2.175 -9.558 2.862 1.00 0.00 C ATOM 213 C THR A 15 -2.224 -9.036 4.292 1.00 0.00 C ATOM 214 O THR A 15 -2.964 -9.552 5.128 1.00 0.00 O ATOM 215 CB THR A 15 -1.000 -10.520 2.696 1.00 0.00 C ATOM 216 OG1 THR A 15 -0.542 -10.533 1.357 1.00 0.00 O ATOM 217 CG2 THR A 15 -1.338 -11.944 3.077 1.00 0.00 C ATOM 0 H THR A 15 -1.212 -8.399 1.394 1.00 0.00 H new ATOM 0 HA THR A 15 -3.093 -10.104 2.647 1.00 0.00 H new ATOM 0 HB THR A 15 -0.229 -10.150 3.371 1.00 0.00 H new ATOM 0 HG1 THR A 15 0.172 -9.871 1.249 1.00 0.00 H new ATOM 0 HG21 THR A 15 -0.461 -12.576 2.936 1.00 0.00 H new ATOM 0 HG22 THR A 15 -1.646 -11.978 4.122 1.00 0.00 H new ATOM 0 HG23 THR A 15 -2.151 -12.306 2.448 1.00 0.00 H new ATOM 225 N CYS A 16 -1.440 -7.994 4.559 1.00 0.00 N ATOM 226 CA CYS A 16 -1.401 -7.381 5.878 1.00 0.00 C ATOM 227 C CYS A 16 -2.810 -7.012 6.319 1.00 0.00 C ATOM 228 O CYS A 16 -3.296 -7.493 7.343 1.00 0.00 O ATOM 229 CB CYS A 16 -0.508 -6.141 5.838 1.00 0.00 C ATOM 230 SG CYS A 16 -0.794 -4.938 7.174 1.00 0.00 S ATOM 0 H CYS A 16 -0.822 -7.558 3.875 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.989 -8.089 6.597 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.533 -6.461 5.876 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.653 -5.639 4.881 1.00 0.00 H new ATOM 235 N ARG A 17 -3.472 -6.175 5.527 1.00 0.00 N ATOM 236 CA ARG A 17 -4.837 -5.770 5.835 1.00 0.00 C ATOM 237 C ARG A 17 -5.726 -7.006 5.901 1.00 0.00 C ATOM 238 O ARG A 17 -6.603 -7.119 6.759 1.00 0.00 O ATOM 239 CB ARG A 17 -5.359 -4.794 4.779 1.00 0.00 C ATOM 240 CG ARG A 17 -5.423 -3.353 5.260 1.00 0.00 C ATOM 241 CD ARG A 17 -6.815 -2.993 5.752 1.00 0.00 C ATOM 242 NE ARG A 17 -7.594 -2.300 4.729 1.00 0.00 N ATOM 243 CZ ARG A 17 -8.722 -1.635 4.977 1.00 0.00 C ATOM 244 NH1 ARG A 17 -9.204 -1.572 6.212 1.00 0.00 N ATOM 245 NH2 ARG A 17 -9.367 -1.033 3.988 1.00 0.00 N ATOM 0 H ARG A 17 -3.089 -5.767 4.674 1.00 0.00 H new ATOM 0 HA ARG A 17 -4.851 -5.263 6.800 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -4.717 -4.846 3.899 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -6.355 -5.108 4.466 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -4.702 -3.204 6.064 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -5.138 -2.684 4.448 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -7.339 -3.900 6.054 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -6.735 -2.361 6.637 1.00 0.00 H new ATOM 0 HE ARG A 17 -7.254 -2.327 3.768 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -8.711 -2.034 6.976 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -10.068 -1.062 6.397 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -9.000 -1.079 3.037 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -10.230 -0.524 4.177 1.00 0.00 H new ATOM 259 N LEU A 18 -5.472 -7.936 4.987 1.00 0.00 N ATOM 260 CA LEU A 18 -6.217 -9.182 4.917 1.00 0.00 C ATOM 261 C LEU A 18 -6.073 -9.983 6.206 1.00 0.00 C ATOM 262 O LEU A 18 -6.911 -10.829 6.520 1.00 0.00 O ATOM 263 CB LEU A 18 -5.719 -10.003 3.726 1.00 0.00 C ATOM 264 CG LEU A 18 -6.668 -10.041 2.530 1.00 0.00 C ATOM 265 CD1 LEU A 18 -6.086 -10.892 1.413 1.00 0.00 C ATOM 266 CD2 LEU A 18 -8.034 -10.563 2.949 1.00 0.00 C ATOM 0 H LEU A 18 -4.745 -7.845 4.277 1.00 0.00 H new ATOM 0 HA LEU A 18 -7.274 -8.950 4.786 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -4.761 -9.598 3.399 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -5.536 -11.025 4.059 1.00 0.00 H new ATOM 0 HG LEU A 18 -6.791 -9.025 2.155 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -6.776 -10.907 0.570 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -5.133 -10.471 1.094 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -5.931 -11.909 1.773 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -8.697 -10.583 2.084 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -7.931 -11.571 3.351 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -8.455 -9.909 3.713 1.00 0.00 H new ATOM 278 N GLY A 19 -5.010 -9.709 6.950 1.00 0.00 N ATOM 279 CA GLY A 19 -4.778 -10.408 8.196 1.00 0.00 C ATOM 280 C GLY A 19 -5.055 -9.538 9.403 1.00 0.00 C ATOM 281 O GLY A 19 -4.543 -9.797 10.493 1.00 0.00 O ATOM 0 H GLY A 19 -4.303 -9.013 6.711 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -5.412 -11.294 8.236 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -3.745 -10.753 8.229 1.00 0.00 H new ATOM 285 N GLY A 20 -5.865 -8.501 9.210 1.00 0.00 N ATOM 286 CA GLY A 20 -6.188 -7.607 10.304 1.00 0.00 C ATOM 287 C GLY A 20 -4.989 -6.801 10.757 1.00 0.00 C ATOM 288 O GLY A 20 -4.577 -6.879 11.914 1.00 0.00 O ATOM 0 H GLY A 20 -6.301 -8.266 8.319 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -6.983 -6.929 9.994 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -6.572 -8.187 11.143 1.00 0.00 H new ATOM 292 N GLY A 21 -4.429 -6.022 9.838 1.00 0.00 N ATOM 293 CA GLY A 21 -3.279 -5.204 10.153 1.00 0.00 C ATOM 294 C GLY A 21 -3.438 -3.789 9.646 1.00 0.00 C ATOM 295 O GLY A 21 -3.646 -3.567 8.453 1.00 0.00 O ATOM 0 H GLY A 21 -4.756 -5.944 8.875 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -3.130 -5.188 11.233 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -2.386 -5.649 9.714 1.00 0.00 H new ATOM 299 N SER A 22 -3.345 -2.833 10.560 1.00 0.00 N ATOM 300 CA SER A 22 -3.484 -1.416 10.228 1.00 0.00 C ATOM 301 C SER A 22 -2.782 -1.080 8.916 1.00 0.00 C ATOM 302 O SER A 22 -1.870 -1.786 8.489 1.00 0.00 O ATOM 303 CB SER A 22 -2.921 -0.547 11.353 1.00 0.00 C ATOM 304 OG SER A 22 -2.795 -1.285 12.557 1.00 0.00 O ATOM 0 H SER A 22 -3.172 -3.013 11.549 1.00 0.00 H new ATOM 0 HA SER A 22 -4.547 -1.208 10.110 1.00 0.00 H new ATOM 0 HB2 SER A 22 -1.947 -0.155 11.060 1.00 0.00 H new ATOM 0 HB3 SER A 22 -3.574 0.310 11.516 1.00 0.00 H new ATOM 0 HG SER A 22 -2.431 -0.706 13.259 1.00 0.00 H new ATOM 310 N ARG A 23 -3.220 -0.001 8.283 1.00 0.00 N ATOM 311 CA ARG A 23 -2.645 0.431 7.020 1.00 0.00 C ATOM 312 C ARG A 23 -1.190 0.843 7.196 1.00 0.00 C ATOM 313 O ARG A 23 -0.354 0.614 6.323 1.00 0.00 O ATOM 314 CB ARG A 23 -3.461 1.592 6.451 1.00 0.00 C ATOM 315 CG ARG A 23 -4.321 1.207 5.257 1.00 0.00 C ATOM 316 CD ARG A 23 -5.801 1.392 5.550 1.00 0.00 C ATOM 317 NE ARG A 23 -6.535 1.877 4.383 1.00 0.00 N ATOM 318 CZ ARG A 23 -6.500 3.137 3.958 1.00 0.00 C ATOM 319 NH1 ARG A 23 -5.770 4.042 4.599 1.00 0.00 N ATOM 320 NH2 ARG A 23 -7.196 3.496 2.888 1.00 0.00 N ATOM 0 H ARG A 23 -3.975 0.593 8.626 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.675 -0.405 6.321 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.103 1.993 7.236 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -2.782 2.392 6.156 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -4.041 1.814 4.396 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -4.130 0.168 4.990 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -6.227 0.444 5.877 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -5.922 2.097 6.373 1.00 0.00 H new ATOM 0 HE ARG A 23 -7.107 1.211 3.864 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -5.232 3.773 5.422 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -5.747 5.007 4.268 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -7.759 2.806 2.390 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -7.169 4.462 2.563 1.00 0.00 H new ATOM 334 N GLU A 24 -0.903 1.457 8.332 1.00 0.00 N ATOM 335 CA GLU A 24 0.446 1.918 8.641 1.00 0.00 C ATOM 336 C GLU A 24 1.385 0.749 8.918 1.00 0.00 C ATOM 337 O GLU A 24 2.556 0.780 8.538 1.00 0.00 O ATOM 338 CB GLU A 24 0.412 2.867 9.839 1.00 0.00 C ATOM 339 CG GLU A 24 -0.869 3.679 9.928 1.00 0.00 C ATOM 340 CD GLU A 24 -0.721 4.919 10.788 1.00 0.00 C ATOM 341 OE1 GLU A 24 0.429 5.349 11.016 1.00 0.00 O ATOM 342 OE2 GLU A 24 -1.755 5.461 11.233 1.00 0.00 O ATOM 0 H GLU A 24 -1.589 1.650 9.062 1.00 0.00 H new ATOM 0 HA GLU A 24 0.829 2.451 7.771 1.00 0.00 H new ATOM 0 HB2 GLU A 24 0.531 2.289 10.755 1.00 0.00 H new ATOM 0 HB3 GLU A 24 1.261 3.547 9.779 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -1.178 3.973 8.925 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -1.663 3.053 10.335 1.00 0.00 H new ATOM 349 N ARG A 25 0.871 -0.281 9.585 1.00 0.00 N ATOM 350 CA ARG A 25 1.676 -1.453 9.911 1.00 0.00 C ATOM 351 C ARG A 25 2.306 -2.045 8.656 1.00 0.00 C ATOM 352 O ARG A 25 3.498 -2.354 8.632 1.00 0.00 O ATOM 353 CB ARG A 25 0.820 -2.508 10.615 1.00 0.00 C ATOM 354 CG ARG A 25 1.600 -3.743 11.034 1.00 0.00 C ATOM 355 CD ARG A 25 1.474 -4.857 10.007 1.00 0.00 C ATOM 356 NE ARG A 25 2.133 -6.084 10.446 1.00 0.00 N ATOM 357 CZ ARG A 25 1.641 -6.898 11.377 1.00 0.00 C ATOM 358 NH1 ARG A 25 0.487 -6.619 11.969 1.00 0.00 N ATOM 359 NH2 ARG A 25 2.305 -7.993 11.717 1.00 0.00 N ATOM 0 H ARG A 25 -0.095 -0.327 9.909 1.00 0.00 H new ATOM 0 HA ARG A 25 2.475 -1.139 10.583 1.00 0.00 H new ATOM 0 HB2 ARG A 25 0.361 -2.062 11.497 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.009 -2.808 9.951 1.00 0.00 H new ATOM 0 HG2 ARG A 25 2.651 -3.484 11.164 1.00 0.00 H new ATOM 0 HG3 ARG A 25 1.236 -4.094 12.000 1.00 0.00 H new ATOM 0 HD2 ARG A 25 0.420 -5.059 9.819 1.00 0.00 H new ATOM 0 HD3 ARG A 25 1.909 -4.530 9.063 1.00 0.00 H new ATOM 0 HE ARG A 25 3.023 -6.332 10.014 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -0.028 -5.777 11.711 1.00 0.00 H new ATOM 0 HH12 ARG A 25 0.115 -7.246 12.682 1.00 0.00 H new ATOM 0 HH21 ARG A 25 3.193 -8.212 11.265 1.00 0.00 H new ATOM 0 HH22 ARG A 25 1.928 -8.617 12.430 1.00 0.00 H new ATOM 373 N CYS A 26 1.500 -2.192 7.612 1.00 0.00 N ATOM 374 CA CYS A 26 1.987 -2.737 6.348 1.00 0.00 C ATOM 375 C CYS A 26 2.910 -1.737 5.668 1.00 0.00 C ATOM 376 O CYS A 26 3.925 -2.111 5.079 1.00 0.00 O ATOM 377 CB CYS A 26 0.835 -3.111 5.402 1.00 0.00 C ATOM 378 SG CYS A 26 -0.817 -3.173 6.177 1.00 0.00 S ATOM 0 H CYS A 26 0.511 -1.943 7.613 1.00 0.00 H new ATOM 0 HA CYS A 26 2.539 -3.649 6.576 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.809 -2.390 4.585 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.049 -4.085 4.962 1.00 0.00 H new ATOM 383 N ALA A 27 2.553 -0.458 5.760 1.00 0.00 N ATOM 384 CA ALA A 27 3.354 0.601 5.162 1.00 0.00 C ATOM 385 C ALA A 27 4.804 0.497 5.617 1.00 0.00 C ATOM 386 O ALA A 27 5.725 0.528 4.803 1.00 0.00 O ATOM 387 CB ALA A 27 2.777 1.965 5.514 1.00 0.00 C ATOM 0 H ALA A 27 1.715 -0.133 6.243 1.00 0.00 H new ATOM 0 HA ALA A 27 3.328 0.485 4.078 1.00 0.00 H new ATOM 0 HB1 ALA A 27 3.387 2.746 5.060 1.00 0.00 H new ATOM 0 HB2 ALA A 27 1.756 2.036 5.138 1.00 0.00 H new ATOM 0 HB3 ALA A 27 2.774 2.090 6.597 1.00 0.00 H new ATOM 393 N SER A 28 5.001 0.357 6.924 1.00 0.00 N ATOM 394 CA SER A 28 6.340 0.229 7.478 1.00 0.00 C ATOM 395 C SER A 28 6.973 -1.084 7.031 1.00 0.00 C ATOM 396 O SER A 28 8.195 -1.197 6.932 1.00 0.00 O ATOM 397 CB SER A 28 6.294 0.296 9.007 1.00 0.00 C ATOM 398 OG SER A 28 7.600 0.299 9.557 1.00 0.00 O ATOM 0 H SER A 28 4.252 0.330 7.616 1.00 0.00 H new ATOM 0 HA SER A 28 6.947 1.056 7.110 1.00 0.00 H new ATOM 0 HB2 SER A 28 5.763 1.195 9.319 1.00 0.00 H new ATOM 0 HB3 SER A 28 5.735 -0.555 9.395 1.00 0.00 H new ATOM 0 HG SER A 28 7.543 0.344 10.534 1.00 0.00 H new ATOM 404 N LEU A 29 6.126 -2.073 6.758 1.00 0.00 N ATOM 405 CA LEU A 29 6.586 -3.384 6.316 1.00 0.00 C ATOM 406 C LEU A 29 7.153 -3.319 4.902 1.00 0.00 C ATOM 407 O LEU A 29 8.325 -3.618 4.677 1.00 0.00 O ATOM 408 CB LEU A 29 5.431 -4.388 6.364 1.00 0.00 C ATOM 409 CG LEU A 29 5.813 -5.800 6.809 1.00 0.00 C ATOM 410 CD1 LEU A 29 6.677 -6.478 5.756 1.00 0.00 C ATOM 411 CD2 LEU A 29 6.533 -5.761 8.148 1.00 0.00 C ATOM 0 H LEU A 29 5.112 -1.989 6.836 1.00 0.00 H new ATOM 0 HA LEU A 29 7.379 -3.709 6.989 1.00 0.00 H new ATOM 0 HB2 LEU A 29 4.666 -4.006 7.040 1.00 0.00 H new ATOM 0 HB3 LEU A 29 4.980 -4.446 5.373 1.00 0.00 H new ATOM 0 HG LEU A 29 4.899 -6.382 6.928 1.00 0.00 H new ATOM 0 HD11 LEU A 29 6.938 -7.482 6.091 1.00 0.00 H new ATOM 0 HD12 LEU A 29 6.125 -6.541 4.818 1.00 0.00 H new ATOM 0 HD13 LEU A 29 7.587 -5.898 5.603 1.00 0.00 H new ATOM 0 HD21 LEU A 29 6.797 -6.775 8.449 1.00 0.00 H new ATOM 0 HD22 LEU A 29 7.439 -5.162 8.057 1.00 0.00 H new ATOM 0 HD23 LEU A 29 5.880 -5.318 8.900 1.00 0.00 H new ATOM 423 N SER A 30 6.308 -2.933 3.950 1.00 0.00 N ATOM 424 CA SER A 30 6.719 -2.837 2.554 1.00 0.00 C ATOM 425 C SER A 30 7.197 -1.428 2.212 1.00 0.00 C ATOM 426 O SER A 30 8.299 -1.245 1.695 1.00 0.00 O ATOM 427 CB SER A 30 5.563 -3.238 1.634 1.00 0.00 C ATOM 428 OG SER A 30 5.831 -4.471 0.987 1.00 0.00 O ATOM 0 H SER A 30 5.334 -2.682 4.121 1.00 0.00 H new ATOM 0 HA SER A 30 7.553 -3.522 2.402 1.00 0.00 H new ATOM 0 HB2 SER A 30 4.644 -3.320 2.214 1.00 0.00 H new ATOM 0 HB3 SER A 30 5.401 -2.460 0.888 1.00 0.00 H new ATOM 0 HG SER A 30 6.567 -4.353 0.350 1.00 0.00 H new ATOM 434 N GLY A 31 6.360 -0.436 2.498 1.00 0.00 N ATOM 435 CA GLY A 31 6.714 0.940 2.207 1.00 0.00 C ATOM 436 C GLY A 31 5.742 1.594 1.244 1.00 0.00 C ATOM 437 O GLY A 31 6.133 2.422 0.422 1.00 0.00 O ATOM 0 H GLY A 31 5.443 -0.561 2.926 1.00 0.00 H new ATOM 0 HA2 GLY A 31 6.741 1.510 3.136 1.00 0.00 H new ATOM 0 HA3 GLY A 31 7.718 0.973 1.784 1.00 0.00 H new ATOM 441 N CYS A 32 4.473 1.215 1.345 1.00 0.00 N ATOM 442 CA CYS A 32 3.439 1.756 0.480 1.00 0.00 C ATOM 443 C CYS A 32 3.079 3.184 0.871 1.00 0.00 C ATOM 444 O CYS A 32 3.621 3.738 1.827 1.00 0.00 O ATOM 445 CB CYS A 32 2.194 0.873 0.550 1.00 0.00 C ATOM 446 SG CYS A 32 2.481 -0.865 0.090 1.00 0.00 S ATOM 0 H CYS A 32 4.137 0.531 2.023 1.00 0.00 H new ATOM 0 HA CYS A 32 3.824 1.771 -0.540 1.00 0.00 H new ATOM 0 HB2 CYS A 32 1.795 0.907 1.564 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.430 1.289 -0.107 1.00 0.00 H new ATOM 451 N LYS A 33 2.154 3.767 0.119 1.00 0.00 N ATOM 452 CA LYS A 33 1.701 5.122 0.366 1.00 0.00 C ATOM 453 C LYS A 33 0.227 5.248 -0.001 1.00 0.00 C ATOM 454 O LYS A 33 -0.187 4.834 -1.084 1.00 0.00 O ATOM 455 CB LYS A 33 2.538 6.111 -0.445 1.00 0.00 C ATOM 456 CG LYS A 33 2.797 7.423 0.272 1.00 0.00 C ATOM 457 CD LYS A 33 1.620 8.372 0.126 1.00 0.00 C ATOM 458 CE LYS A 33 0.796 8.442 1.400 1.00 0.00 C ATOM 459 NZ LYS A 33 0.614 9.843 1.870 1.00 0.00 N ATOM 0 H LYS A 33 1.701 3.313 -0.674 1.00 0.00 H new ATOM 0 HA LYS A 33 1.821 5.352 1.425 1.00 0.00 H new ATOM 0 HB2 LYS A 33 3.493 5.648 -0.692 1.00 0.00 H new ATOM 0 HB3 LYS A 33 2.030 6.316 -1.387 1.00 0.00 H new ATOM 0 HG2 LYS A 33 2.984 7.232 1.329 1.00 0.00 H new ATOM 0 HG3 LYS A 33 3.696 7.890 -0.132 1.00 0.00 H new ATOM 0 HD2 LYS A 33 1.984 9.368 -0.128 1.00 0.00 H new ATOM 0 HD3 LYS A 33 0.988 8.044 -0.699 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -0.180 7.988 1.226 1.00 0.00 H new ATOM 0 HE3 LYS A 33 1.284 7.858 2.180 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 0.046 9.846 2.741 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 1.544 10.269 2.061 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 0.125 10.394 1.136 1.00 0.00 H new ATOM 473 N ILE A 34 -0.561 5.809 0.904 1.00 0.00 N ATOM 474 CA ILE A 34 -1.990 5.976 0.668 1.00 0.00 C ATOM 475 C ILE A 34 -2.287 7.344 0.063 1.00 0.00 C ATOM 476 O ILE A 34 -2.701 8.268 0.764 1.00 0.00 O ATOM 477 CB ILE A 34 -2.809 5.812 1.967 1.00 0.00 C ATOM 478 CG1 ILE A 34 -2.091 4.885 2.954 1.00 0.00 C ATOM 479 CG2 ILE A 34 -4.198 5.278 1.651 1.00 0.00 C ATOM 480 CD1 ILE A 34 -1.704 3.546 2.363 1.00 0.00 C ATOM 0 H ILE A 34 -0.238 6.156 1.807 1.00 0.00 H new ATOM 0 HA ILE A 34 -2.285 5.195 -0.032 1.00 0.00 H new ATOM 0 HB ILE A 34 -2.908 6.792 2.434 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -1.193 5.384 3.319 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -2.736 4.718 3.817 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -4.764 5.167 2.576 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -4.714 5.975 0.991 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -4.112 4.309 1.160 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -1.201 2.946 3.121 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -2.600 3.026 2.024 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -1.033 3.701 1.518 1.00 0.00 H new ATOM 492 N ILE A 35 -2.069 7.468 -1.242 1.00 0.00 N ATOM 493 CA ILE A 35 -2.309 8.724 -1.942 1.00 0.00 C ATOM 494 C ILE A 35 -3.716 9.257 -1.671 1.00 0.00 C ATOM 495 O ILE A 35 -3.879 10.364 -1.161 1.00 0.00 O ATOM 496 CB ILE A 35 -2.105 8.576 -3.464 1.00 0.00 C ATOM 497 CG1 ILE A 35 -2.631 7.227 -3.969 1.00 0.00 C ATOM 498 CG2 ILE A 35 -0.635 8.742 -3.817 1.00 0.00 C ATOM 499 CD1 ILE A 35 -3.698 7.357 -5.034 1.00 0.00 C ATOM 0 H ILE A 35 -1.726 6.713 -1.836 1.00 0.00 H new ATOM 0 HA ILE A 35 -1.579 9.436 -1.557 1.00 0.00 H new ATOM 0 HB ILE A 35 -2.677 9.361 -3.959 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -1.799 6.648 -4.368 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -3.035 6.665 -3.127 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -0.505 8.635 -4.894 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -0.296 9.730 -3.507 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -0.049 7.980 -3.304 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -4.024 6.365 -5.345 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -4.548 7.909 -4.632 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -3.292 7.891 -5.893 1.00 0.00 H new ATOM 511 N SER A 36 -4.729 8.465 -2.015 1.00 0.00 N ATOM 512 CA SER A 36 -6.119 8.860 -1.807 1.00 0.00 C ATOM 513 C SER A 36 -6.508 10.021 -2.723 1.00 0.00 C ATOM 514 O SER A 36 -7.545 10.654 -2.531 1.00 0.00 O ATOM 515 CB SER A 36 -6.354 9.246 -0.343 1.00 0.00 C ATOM 516 OG SER A 36 -6.107 10.625 -0.127 1.00 0.00 O ATOM 0 H SER A 36 -4.612 7.545 -2.440 1.00 0.00 H new ATOM 0 HA SER A 36 -6.748 8.005 -2.054 1.00 0.00 H new ATOM 0 HB2 SER A 36 -7.381 9.010 -0.063 1.00 0.00 H new ATOM 0 HB3 SER A 36 -5.704 8.653 0.300 1.00 0.00 H new ATOM 0 HG SER A 36 -5.228 10.861 -0.490 1.00 0.00 H new ATOM 522 N ALA A 37 -5.673 10.290 -3.723 1.00 0.00 N ATOM 523 CA ALA A 37 -5.935 11.366 -4.670 1.00 0.00 C ATOM 524 C ALA A 37 -5.675 10.909 -6.102 1.00 0.00 C ATOM 525 O ALA A 37 -5.522 11.728 -7.007 1.00 0.00 O ATOM 526 CB ALA A 37 -5.079 12.579 -4.341 1.00 0.00 C ATOM 0 H ALA A 37 -4.809 9.776 -3.897 1.00 0.00 H new ATOM 0 HA ALA A 37 -6.986 11.643 -4.587 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -5.285 13.375 -5.057 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -5.312 12.927 -3.335 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -4.025 12.306 -4.396 1.00 0.00 H new ATOM 532 N SER A 38 -5.627 9.593 -6.300 1.00 0.00 N ATOM 533 CA SER A 38 -5.384 9.017 -7.619 1.00 0.00 C ATOM 534 C SER A 38 -3.951 9.284 -8.076 1.00 0.00 C ATOM 535 O SER A 38 -3.164 8.354 -8.251 1.00 0.00 O ATOM 536 CB SER A 38 -6.377 9.579 -8.642 1.00 0.00 C ATOM 537 OG SER A 38 -7.324 8.596 -9.024 1.00 0.00 O ATOM 0 H SER A 38 -5.754 8.904 -5.559 1.00 0.00 H new ATOM 0 HA SER A 38 -5.526 7.939 -7.546 1.00 0.00 H new ATOM 0 HB2 SER A 38 -6.893 10.441 -8.218 1.00 0.00 H new ATOM 0 HB3 SER A 38 -5.838 9.931 -9.522 1.00 0.00 H new ATOM 0 HG SER A 38 -7.948 8.979 -9.676 1.00 0.00 H new ATOM 543 N THR A 39 -3.620 10.557 -8.266 1.00 0.00 N ATOM 544 CA THR A 39 -2.282 10.941 -8.701 1.00 0.00 C ATOM 545 C THR A 39 -1.230 10.469 -7.703 1.00 0.00 C ATOM 546 O THR A 39 -1.285 10.808 -6.520 1.00 0.00 O ATOM 547 CB THR A 39 -2.193 12.458 -8.872 1.00 0.00 C ATOM 548 OG1 THR A 39 -3.450 12.994 -9.249 1.00 0.00 O ATOM 549 CG2 THR A 39 -1.181 12.885 -9.912 1.00 0.00 C ATOM 0 H THR A 39 -4.259 11.339 -8.126 1.00 0.00 H new ATOM 0 HA THR A 39 -2.089 10.462 -9.661 1.00 0.00 H new ATOM 0 HB THR A 39 -1.875 12.840 -7.902 1.00 0.00 H new ATOM 0 HG1 THR A 39 -3.374 13.966 -9.352 1.00 0.00 H new ATOM 0 HG21 THR A 39 -1.169 13.973 -9.983 1.00 0.00 H new ATOM 0 HG22 THR A 39 -0.192 12.529 -9.625 1.00 0.00 H new ATOM 0 HG23 THR A 39 -1.452 12.462 -10.879 1.00 0.00 H new ATOM 557 N CYS A 40 -0.274 9.682 -8.186 1.00 0.00 N ATOM 558 CA CYS A 40 0.788 9.162 -7.335 1.00 0.00 C ATOM 559 C CYS A 40 2.038 10.035 -7.428 1.00 0.00 C ATOM 560 O CYS A 40 2.310 10.637 -8.467 1.00 0.00 O ATOM 561 CB CYS A 40 1.124 7.722 -7.728 1.00 0.00 C ATOM 562 SG CYS A 40 0.298 6.461 -6.705 1.00 0.00 S ATOM 0 H CYS A 40 -0.214 9.391 -9.162 1.00 0.00 H new ATOM 0 HA CYS A 40 0.435 9.177 -6.304 1.00 0.00 H new ATOM 0 HB2 CYS A 40 0.847 7.567 -8.771 1.00 0.00 H new ATOM 0 HB3 CYS A 40 2.203 7.580 -7.660 1.00 0.00 H new ATOM 567 N PRO A 41 2.817 10.116 -6.335 1.00 0.00 N ATOM 568 CA PRO A 41 4.041 10.923 -6.294 1.00 0.00 C ATOM 569 C PRO A 41 5.051 10.505 -7.359 1.00 0.00 C ATOM 570 O PRO A 41 5.271 11.225 -8.334 1.00 0.00 O ATOM 571 CB PRO A 41 4.607 10.668 -4.889 1.00 0.00 C ATOM 572 CG PRO A 41 3.916 9.439 -4.401 1.00 0.00 C ATOM 573 CD PRO A 41 2.567 9.435 -5.056 1.00 0.00 C ATOM 0 HA PRO A 41 3.833 11.974 -6.495 1.00 0.00 H new ATOM 0 HB2 PRO A 41 5.687 10.525 -4.920 1.00 0.00 H new ATOM 0 HB3 PRO A 41 4.416 11.514 -4.229 1.00 0.00 H new ATOM 0 HG2 PRO A 41 4.480 8.544 -4.664 1.00 0.00 H new ATOM 0 HG3 PRO A 41 3.822 9.449 -3.315 1.00 0.00 H new ATOM 0 HD2 PRO A 41 2.194 8.422 -5.205 1.00 0.00 H new ATOM 0 HD3 PRO A 41 1.826 9.963 -4.456 1.00 0.00 H new ATOM 581 N SER A 42 5.666 9.342 -7.168 1.00 0.00 N ATOM 582 CA SER A 42 6.655 8.838 -8.115 1.00 0.00 C ATOM 583 C SER A 42 5.995 8.421 -9.428 1.00 0.00 C ATOM 584 O SER A 42 5.966 9.194 -10.385 1.00 0.00 O ATOM 585 CB SER A 42 7.427 7.666 -7.503 1.00 0.00 C ATOM 586 OG SER A 42 8.803 7.980 -7.367 1.00 0.00 O ATOM 0 H SER A 42 5.498 8.732 -6.368 1.00 0.00 H new ATOM 0 HA SER A 42 7.358 9.642 -8.335 1.00 0.00 H new ATOM 0 HB2 SER A 42 7.008 7.420 -6.527 1.00 0.00 H new ATOM 0 HB3 SER A 42 7.312 6.783 -8.131 1.00 0.00 H new ATOM 0 HG SER A 42 9.275 7.217 -6.973 1.00 0.00 H new ATOM 592 N ASP A 43 5.462 7.198 -9.476 1.00 0.00 N ATOM 593 CA ASP A 43 4.806 6.705 -10.686 1.00 0.00 C ATOM 594 C ASP A 43 4.385 5.242 -10.548 1.00 0.00 C ATOM 595 O ASP A 43 4.440 4.482 -11.515 1.00 0.00 O ATOM 596 CB ASP A 43 5.732 6.863 -11.898 1.00 0.00 C ATOM 597 CG ASP A 43 5.065 7.600 -13.042 1.00 0.00 C ATOM 598 OD1 ASP A 43 3.848 7.402 -13.247 1.00 0.00 O ATOM 599 OD2 ASP A 43 5.758 8.374 -13.734 1.00 0.00 O ATOM 0 H ASP A 43 5.472 6.538 -8.699 1.00 0.00 H new ATOM 0 HA ASP A 43 3.907 7.303 -10.834 1.00 0.00 H new ATOM 0 HB2 ASP A 43 6.631 7.401 -11.597 1.00 0.00 H new ATOM 0 HB3 ASP A 43 6.050 5.878 -12.240 1.00 0.00 H new ATOM 604 N TYR A 44 3.954 4.848 -9.352 1.00 0.00 N ATOM 605 CA TYR A 44 3.518 3.477 -9.119 1.00 0.00 C ATOM 606 C TYR A 44 2.074 3.440 -8.619 1.00 0.00 C ATOM 607 O TYR A 44 1.823 3.476 -7.415 1.00 0.00 O ATOM 608 CB TYR A 44 4.443 2.768 -8.125 1.00 0.00 C ATOM 609 CG TYR A 44 4.930 3.640 -6.987 1.00 0.00 C ATOM 610 CD1 TYR A 44 4.177 3.797 -5.831 1.00 0.00 C ATOM 611 CD2 TYR A 44 6.150 4.298 -7.069 1.00 0.00 C ATOM 612 CE1 TYR A 44 4.624 4.586 -4.790 1.00 0.00 C ATOM 613 CE2 TYR A 44 6.605 5.089 -6.031 1.00 0.00 C ATOM 614 CZ TYR A 44 5.838 5.230 -4.894 1.00 0.00 C ATOM 615 OH TYR A 44 6.288 6.018 -3.859 1.00 0.00 O ATOM 0 H TYR A 44 3.898 5.456 -8.535 1.00 0.00 H new ATOM 0 HA TYR A 44 3.567 2.948 -10.071 1.00 0.00 H new ATOM 0 HB2 TYR A 44 3.917 1.909 -7.708 1.00 0.00 H new ATOM 0 HB3 TYR A 44 5.307 2.381 -8.665 1.00 0.00 H new ATOM 0 HD1 TYR A 44 3.226 3.293 -5.745 1.00 0.00 H new ATOM 0 HD2 TYR A 44 6.753 4.190 -7.958 1.00 0.00 H new ATOM 0 HE1 TYR A 44 4.025 4.698 -3.898 1.00 0.00 H new ATOM 0 HE2 TYR A 44 7.556 5.594 -6.110 1.00 0.00 H new ATOM 0 HH TYR A 44 7.161 6.398 -4.093 1.00 0.00 H new ATOM 625 N PRO A 45 1.101 3.370 -9.545 1.00 0.00 N ATOM 626 CA PRO A 45 -0.320 3.330 -9.199 1.00 0.00 C ATOM 627 C PRO A 45 -0.778 1.940 -8.772 1.00 0.00 C ATOM 628 O PRO A 45 -1.033 1.074 -9.608 1.00 0.00 O ATOM 629 CB PRO A 45 -0.998 3.739 -10.503 1.00 0.00 C ATOM 630 CG PRO A 45 -0.084 3.242 -11.570 1.00 0.00 C ATOM 631 CD PRO A 45 1.312 3.326 -11.006 1.00 0.00 C ATOM 0 HA PRO A 45 -0.556 3.974 -8.352 1.00 0.00 H new ATOM 0 HB2 PRO A 45 -1.990 3.295 -10.591 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -1.126 4.820 -10.562 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -0.330 2.217 -11.846 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -0.175 3.846 -12.473 1.00 0.00 H new ATOM 0 HD2 PRO A 45 1.913 2.465 -11.297 1.00 0.00 H new ATOM 0 HD3 PRO A 45 1.834 4.214 -11.362 1.00 0.00 H new ATOM 639 N LYS A 46 -0.878 1.733 -7.464 1.00 0.00 N ATOM 640 CA LYS A 46 -1.302 0.452 -6.918 1.00 0.00 C ATOM 641 C LYS A 46 -2.800 0.447 -6.628 1.00 0.00 C ATOM 642 O LYS A 46 -3.394 -0.651 -6.605 1.00 0.00 O ATOM 643 CB LYS A 46 -0.503 0.142 -5.654 1.00 0.00 C ATOM 644 CG LYS A 46 -1.113 0.700 -4.380 1.00 0.00 C ATOM 645 CD LYS A 46 -0.215 0.446 -3.184 1.00 0.00 C ATOM 646 CE LYS A 46 -0.935 -0.322 -2.090 1.00 0.00 C ATOM 647 NZ LYS A 46 -0.817 0.345 -0.765 1.00 0.00 N ATOM 648 OXT LYS A 46 -3.368 1.541 -6.424 1.00 0.00 O ATOM 0 H LYS A 46 -0.670 2.441 -6.760 1.00 0.00 H new ATOM 0 HA LYS A 46 -1.109 -0.324 -7.658 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -0.407 -0.939 -5.554 1.00 0.00 H new ATOM 0 HB3 LYS A 46 0.504 0.543 -5.767 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -1.279 1.771 -4.492 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -2.088 0.243 -4.210 1.00 0.00 H new ATOM 0 HD2 LYS A 46 0.664 -0.114 -3.502 1.00 0.00 H new ATOM 0 HD3 LYS A 46 0.139 1.397 -2.787 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -1.988 -0.423 -2.352 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -0.525 -1.330 -2.026 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -1.742 0.339 -0.290 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -0.124 -0.165 -0.180 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -0.502 1.327 -0.898 1.00 0.00 H new