USER MOD reduce.3.24.130724 H: found=0, std=0, add=362, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 355 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 25 CYS SG : rot 148:sc= -0.439 USER MOD Set 1.2: A 28 CYS SG : rot -47:sc= -0.698 USER MOD Set 1.3: A 52 CYS SG : rot -155:sc= -0.388 USER MOD Set 1.4: A 55 CYS SG : rot 80:sc= -0.828 USER MOD Set 2.1: A 9 CYS SG : rot 166:sc= -0.603 USER MOD Set 2.2: A 12 CYS SG : rot -103:sc= -1.79! USER MOD Set 2.3: A 33 HIS : no HD1:sc= -0.648 K(o=-3.5,f=-6.3!) USER MOD Set 2.4: A 36 CYS SG : rot 131:sc= -0.476 USER MOD Single : A 8 GLN : amide:sc= -0.205 X(o=-0.21,f=-0.3) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 CYS SG : rot 24:sc= 0.435 USER MOD Single : A 30 MET CE :methyl -177:sc= 0 (180deg=-0.00593) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0121) USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 HIS : no HD1:sc=-0.00542 X(o=-0.0054,f=-0.002) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 50 TYR OH : rot 116:sc= 0.126 USER MOD Single : A 51 LYS NZ :NH3+ -135:sc= -2.61! (180deg=-4.62!) USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 56 SER OG : rot 180:sc= -1.13 USER MOD Single : A 57 ASN : amide:sc= -5.88! C(o=-5.9!,f=-9.5!) USER MOD ----------------------------------------------------------------- ATOM 66 N GLN A 8 -4.402 12.438 7.719 1.00 0.00 N ATOM 67 CA GLN A 8 -3.099 11.817 7.519 1.00 0.00 C ATOM 68 C GLN A 8 -3.227 10.300 7.426 1.00 0.00 C ATOM 69 O GLN A 8 -4.324 9.751 7.535 1.00 0.00 O ATOM 70 CB GLN A 8 -2.151 12.191 8.660 1.00 0.00 C ATOM 71 CG GLN A 8 -2.622 11.713 10.024 1.00 0.00 C ATOM 72 CD GLN A 8 -3.565 12.694 10.692 1.00 0.00 C ATOM 73 OE1 GLN A 8 -4.780 12.497 10.701 1.00 0.00 O ATOM 74 NE2 GLN A 8 -3.008 13.759 11.258 1.00 0.00 N ATOM 0 HA GLN A 8 -2.689 12.187 6.579 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -1.167 11.769 8.456 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -2.035 13.275 8.684 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -3.122 10.751 9.915 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -1.757 11.551 10.667 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -1.996 13.882 11.227 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -3.592 14.453 11.724 1.00 0.00 H new ATOM 83 N CYS A 9 -2.100 9.627 7.223 1.00 0.00 N ATOM 84 CA CYS A 9 -2.085 8.173 7.114 1.00 0.00 C ATOM 85 C CYS A 9 -2.789 7.531 8.307 1.00 0.00 C ATOM 86 O CYS A 9 -2.513 7.867 9.458 1.00 0.00 O ATOM 87 CB CYS A 9 -0.646 7.662 7.022 1.00 0.00 C ATOM 88 SG CYS A 9 -0.488 5.854 7.178 1.00 0.00 S ATOM 0 H CYS A 9 -1.184 10.066 7.130 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.620 7.896 6.206 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.222 7.972 6.067 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.052 8.137 7.803 1.00 0.00 H new ATOM 0 HG CYS A 9 0.702 5.488 6.803 1.00 0.00 H new ATOM 93 N GLY A 10 -3.699 6.605 8.022 1.00 0.00 N ATOM 94 CA GLY A 10 -4.427 5.931 9.081 1.00 0.00 C ATOM 95 C GLY A 10 -3.552 4.978 9.871 1.00 0.00 C ATOM 96 O GLY A 10 -3.653 4.902 11.095 1.00 0.00 O ATOM 0 H GLY A 10 -3.945 6.310 7.077 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -4.851 6.674 9.756 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -5.262 5.379 8.649 1.00 0.00 H new ATOM 100 N ALA A 11 -2.693 4.246 9.169 1.00 0.00 N ATOM 101 CA ALA A 11 -1.797 3.293 9.812 1.00 0.00 C ATOM 102 C ALA A 11 -0.993 3.960 10.924 1.00 0.00 C ATOM 103 O ALA A 11 -1.082 3.570 12.088 1.00 0.00 O ATOM 104 CB ALA A 11 -0.864 2.669 8.785 1.00 0.00 C ATOM 0 H ALA A 11 -2.599 4.295 8.155 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.404 2.506 10.260 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -0.201 1.959 9.280 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.451 2.149 8.028 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.270 3.450 8.310 1.00 0.00 H new ATOM 110 N CYS A 12 -0.208 4.967 10.557 1.00 0.00 N ATOM 111 CA CYS A 12 0.613 5.688 11.523 1.00 0.00 C ATOM 112 C CYS A 12 0.217 7.161 11.581 1.00 0.00 C ATOM 113 O CYS A 12 0.056 7.729 12.660 1.00 0.00 O ATOM 114 CB CYS A 12 2.094 5.561 11.160 1.00 0.00 C ATOM 115 SG CYS A 12 2.576 6.486 9.667 1.00 0.00 S ATOM 0 H CYS A 12 -0.123 5.303 9.598 1.00 0.00 H new ATOM 0 HA CYS A 12 0.447 5.246 12.505 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.694 5.910 12.000 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.332 4.507 11.014 1.00 0.00 H new ATOM 0 HG CYS A 12 2.713 5.662 8.671 1.00 0.00 H new ATOM 120 N GLY A 13 0.062 7.773 10.411 1.00 0.00 N ATOM 121 CA GLY A 13 -0.313 9.174 10.351 1.00 0.00 C ATOM 122 C GLY A 13 0.886 10.099 10.419 1.00 0.00 C ATOM 123 O GLY A 13 0.863 11.102 11.131 1.00 0.00 O ATOM 0 H GLY A 13 0.189 7.324 9.504 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -0.860 9.361 9.427 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -0.990 9.401 11.174 1.00 0.00 H new ATOM 127 N GLU A 14 1.936 9.760 9.677 1.00 0.00 N ATOM 128 CA GLU A 14 3.150 10.567 9.659 1.00 0.00 C ATOM 129 C GLU A 14 2.925 11.872 8.900 1.00 0.00 C ATOM 130 O GLU A 14 1.884 12.065 8.271 1.00 0.00 O ATOM 131 CB GLU A 14 4.300 9.785 9.022 1.00 0.00 C ATOM 132 CG GLU A 14 5.104 8.966 10.017 1.00 0.00 C ATOM 133 CD GLU A 14 6.493 8.629 9.509 1.00 0.00 C ATOM 134 OE1 GLU A 14 6.691 8.632 8.276 1.00 0.00 O ATOM 135 OE2 GLU A 14 7.382 8.363 10.345 1.00 0.00 O ATOM 0 H GLU A 14 1.970 8.933 9.081 1.00 0.00 H new ATOM 0 HA GLU A 14 3.411 10.807 10.690 1.00 0.00 H new ATOM 0 HB2 GLU A 14 3.897 9.120 8.259 1.00 0.00 H new ATOM 0 HB3 GLU A 14 4.967 10.483 8.516 1.00 0.00 H new ATOM 0 HG2 GLU A 14 5.188 9.518 10.953 1.00 0.00 H new ATOM 0 HG3 GLU A 14 4.568 8.043 10.239 1.00 0.00 H new ATOM 142 N SER A 15 3.908 12.764 8.964 1.00 0.00 N ATOM 143 CA SER A 15 3.817 14.052 8.286 1.00 0.00 C ATOM 144 C SER A 15 3.755 13.867 6.773 1.00 0.00 C ATOM 145 O SER A 15 4.150 12.826 6.247 1.00 0.00 O ATOM 146 CB SER A 15 5.012 14.932 8.656 1.00 0.00 C ATOM 147 OG SER A 15 4.665 16.306 8.616 1.00 0.00 O ATOM 0 H SER A 15 4.777 12.619 9.478 1.00 0.00 H new ATOM 0 HA SER A 15 2.900 14.542 8.612 1.00 0.00 H new ATOM 0 HB2 SER A 15 5.364 14.672 9.654 1.00 0.00 H new ATOM 0 HB3 SER A 15 5.835 14.741 7.967 1.00 0.00 H new ATOM 0 HG SER A 15 5.445 16.848 8.858 1.00 0.00 H new ATOM 153 N TYR A 16 3.258 14.884 6.079 1.00 0.00 N ATOM 154 CA TYR A 16 3.143 14.834 4.626 1.00 0.00 C ATOM 155 C TYR A 16 4.502 14.589 3.979 1.00 0.00 C ATOM 156 O TYR A 16 5.285 15.518 3.782 1.00 0.00 O ATOM 157 CB TYR A 16 2.541 16.137 4.096 1.00 0.00 C ATOM 158 CG TYR A 16 2.387 16.165 2.592 1.00 0.00 C ATOM 159 CD1 TYR A 16 1.362 15.467 1.966 1.00 0.00 C ATOM 160 CD2 TYR A 16 3.267 16.889 1.798 1.00 0.00 C ATOM 161 CE1 TYR A 16 1.217 15.489 0.592 1.00 0.00 C ATOM 162 CE2 TYR A 16 3.129 16.918 0.423 1.00 0.00 C ATOM 163 CZ TYR A 16 2.103 16.216 -0.175 1.00 0.00 C ATOM 164 OH TYR A 16 1.964 16.242 -1.543 1.00 0.00 O ATOM 0 H TYR A 16 2.928 15.753 6.499 1.00 0.00 H new ATOM 0 HA TYR A 16 2.484 14.005 4.368 1.00 0.00 H new ATOM 0 HB2 TYR A 16 1.565 16.290 4.556 1.00 0.00 H new ATOM 0 HB3 TYR A 16 3.172 16.971 4.404 1.00 0.00 H new ATOM 0 HD1 TYR A 16 0.666 14.897 2.564 1.00 0.00 H new ATOM 0 HD2 TYR A 16 4.072 17.438 2.263 1.00 0.00 H new ATOM 0 HE1 TYR A 16 0.415 14.940 0.122 1.00 0.00 H new ATOM 0 HE2 TYR A 16 3.821 17.487 -0.180 1.00 0.00 H new ATOM 0 HH TYR A 16 2.668 16.801 -1.933 1.00 0.00 H new ATOM 174 N ALA A 17 4.776 13.331 3.651 1.00 0.00 N ATOM 175 CA ALA A 17 6.039 12.962 3.024 1.00 0.00 C ATOM 176 C ALA A 17 5.887 12.843 1.511 1.00 0.00 C ATOM 177 O ALA A 17 5.004 12.139 1.021 1.00 0.00 O ATOM 178 CB ALA A 17 6.558 11.657 3.609 1.00 0.00 C ATOM 0 H ALA A 17 4.140 12.550 3.809 1.00 0.00 H new ATOM 0 HA ALA A 17 6.762 13.752 3.229 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.502 11.394 3.131 1.00 0.00 H new ATOM 0 HB2 ALA A 17 6.715 11.776 4.681 1.00 0.00 H new ATOM 0 HB3 ALA A 17 5.830 10.865 3.434 1.00 0.00 H new ATOM 184 N ALA A 18 6.752 13.535 0.778 1.00 0.00 N ATOM 185 CA ALA A 18 6.714 13.505 -0.679 1.00 0.00 C ATOM 186 C ALA A 18 7.394 12.251 -1.220 1.00 0.00 C ATOM 187 O ALA A 18 6.857 11.571 -2.094 1.00 0.00 O ATOM 188 CB ALA A 18 7.372 14.752 -1.250 1.00 0.00 C ATOM 0 H ALA A 18 7.488 14.123 1.169 1.00 0.00 H new ATOM 0 HA ALA A 18 5.670 13.484 -0.990 1.00 0.00 H new ATOM 0 HB1 ALA A 18 7.336 14.716 -2.339 1.00 0.00 H new ATOM 0 HB2 ALA A 18 6.841 15.637 -0.899 1.00 0.00 H new ATOM 0 HB3 ALA A 18 8.411 14.798 -0.922 1.00 0.00 H new ATOM 194 N ASP A 19 8.578 11.953 -0.696 1.00 0.00 N ATOM 195 CA ASP A 19 9.331 10.781 -1.127 1.00 0.00 C ATOM 196 C ASP A 19 8.803 9.518 -0.454 1.00 0.00 C ATOM 197 O ASP A 19 9.474 8.926 0.390 1.00 0.00 O ATOM 198 CB ASP A 19 10.817 10.959 -0.810 1.00 0.00 C ATOM 199 CG ASP A 19 11.340 12.319 -1.229 1.00 0.00 C ATOM 200 OD1 ASP A 19 10.752 12.921 -2.151 1.00 0.00 O ATOM 201 OD2 ASP A 19 12.336 12.781 -0.634 1.00 0.00 O ATOM 0 H ASP A 19 9.037 12.507 0.027 1.00 0.00 H new ATOM 0 HA ASP A 19 9.207 10.676 -2.205 1.00 0.00 H new ATOM 0 HB2 ASP A 19 10.976 10.826 0.260 1.00 0.00 H new ATOM 0 HB3 ASP A 19 11.389 10.181 -1.316 1.00 0.00 H new ATOM 206 N GLU A 20 7.594 9.113 -0.833 1.00 0.00 N ATOM 207 CA GLU A 20 6.976 7.921 -0.264 1.00 0.00 C ATOM 208 C GLU A 20 5.958 7.322 -1.231 1.00 0.00 C ATOM 209 O GLU A 20 5.423 8.017 -2.095 1.00 0.00 O ATOM 210 CB GLU A 20 6.296 8.257 1.065 1.00 0.00 C ATOM 211 CG GLU A 20 7.271 8.459 2.213 1.00 0.00 C ATOM 212 CD GLU A 20 8.064 7.207 2.532 1.00 0.00 C ATOM 213 OE1 GLU A 20 9.049 6.929 1.818 1.00 0.00 O ATOM 214 OE2 GLU A 20 7.698 6.504 3.499 1.00 0.00 O ATOM 0 H GLU A 20 7.024 9.592 -1.530 1.00 0.00 H new ATOM 0 HA GLU A 20 7.761 7.185 -0.087 1.00 0.00 H new ATOM 0 HB2 GLU A 20 5.701 9.162 0.941 1.00 0.00 H new ATOM 0 HB3 GLU A 20 5.605 7.455 1.323 1.00 0.00 H new ATOM 0 HG2 GLU A 20 7.959 9.266 1.962 1.00 0.00 H new ATOM 0 HG3 GLU A 20 6.721 8.772 3.101 1.00 0.00 H new ATOM 221 N PHE A 21 5.696 6.029 -1.078 1.00 0.00 N ATOM 222 CA PHE A 21 4.744 5.335 -1.938 1.00 0.00 C ATOM 223 C PHE A 21 3.416 5.121 -1.217 1.00 0.00 C ATOM 224 O PHE A 21 3.375 4.556 -0.124 1.00 0.00 O ATOM 225 CB PHE A 21 5.316 3.989 -2.386 1.00 0.00 C ATOM 226 CG PHE A 21 4.264 2.959 -2.683 1.00 0.00 C ATOM 227 CD1 PHE A 21 3.285 3.203 -3.632 1.00 0.00 C ATOM 228 CD2 PHE A 21 4.253 1.747 -2.012 1.00 0.00 C ATOM 229 CE1 PHE A 21 2.316 2.257 -3.908 1.00 0.00 C ATOM 230 CE2 PHE A 21 3.287 0.797 -2.284 1.00 0.00 C ATOM 231 CZ PHE A 21 2.316 1.053 -3.232 1.00 0.00 C ATOM 0 H PHE A 21 6.129 5.440 -0.367 1.00 0.00 H new ATOM 0 HA PHE A 21 4.565 5.956 -2.816 1.00 0.00 H new ATOM 0 HB2 PHE A 21 5.926 4.141 -3.277 1.00 0.00 H new ATOM 0 HB3 PHE A 21 5.977 3.607 -1.608 1.00 0.00 H new ATOM 0 HD1 PHE A 21 3.279 4.144 -4.163 1.00 0.00 H new ATOM 0 HD2 PHE A 21 5.008 1.542 -1.268 1.00 0.00 H new ATOM 0 HE1 PHE A 21 1.559 2.459 -4.652 1.00 0.00 H new ATOM 0 HE2 PHE A 21 3.291 -0.145 -1.756 1.00 0.00 H new ATOM 0 HZ PHE A 21 1.558 0.313 -3.444 1.00 0.00 H new ATOM 241 N TRP A 22 2.334 5.577 -1.837 1.00 0.00 N ATOM 242 CA TRP A 22 1.003 5.436 -1.255 1.00 0.00 C ATOM 243 C TRP A 22 0.250 4.275 -1.894 1.00 0.00 C ATOM 244 O TRP A 22 0.532 3.890 -3.029 1.00 0.00 O ATOM 245 CB TRP A 22 0.210 6.732 -1.427 1.00 0.00 C ATOM 246 CG TRP A 22 0.831 7.906 -0.733 1.00 0.00 C ATOM 247 CD1 TRP A 22 1.941 8.598 -1.127 1.00 0.00 C ATOM 248 CD2 TRP A 22 0.380 8.524 0.477 1.00 0.00 C ATOM 249 NE1 TRP A 22 2.207 9.608 -0.234 1.00 0.00 N ATOM 250 CE2 TRP A 22 1.263 9.585 0.758 1.00 0.00 C ATOM 251 CE3 TRP A 22 -0.685 8.286 1.350 1.00 0.00 C ATOM 252 CZ2 TRP A 22 1.112 10.403 1.875 1.00 0.00 C ATOM 253 CZ3 TRP A 22 -0.834 9.098 2.458 1.00 0.00 C ATOM 254 CH2 TRP A 22 0.060 10.147 2.712 1.00 0.00 C ATOM 0 H TRP A 22 2.351 6.047 -2.742 1.00 0.00 H new ATOM 0 HA TRP A 22 1.118 5.227 -0.191 1.00 0.00 H new ATOM 0 HB2 TRP A 22 0.118 6.955 -2.490 1.00 0.00 H new ATOM 0 HB3 TRP A 22 -0.800 6.585 -1.044 1.00 0.00 H new ATOM 0 HD1 TRP A 22 2.524 8.383 -2.010 1.00 0.00 H new ATOM 0 HE1 TRP A 22 2.982 10.268 -0.299 1.00 0.00 H new ATOM 0 HE3 TRP A 22 -1.380 7.481 1.162 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 1.801 11.211 2.074 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 -1.653 8.921 3.140 1.00 0.00 H new ATOM 0 HH2 TRP A 22 -0.084 10.766 3.586 1.00 0.00 H new ATOM 265 N ILE A 23 -0.710 3.723 -1.160 1.00 0.00 N ATOM 266 CA ILE A 23 -1.505 2.607 -1.657 1.00 0.00 C ATOM 267 C ILE A 23 -2.941 3.036 -1.938 1.00 0.00 C ATOM 268 O ILE A 23 -3.457 3.961 -1.309 1.00 0.00 O ATOM 269 CB ILE A 23 -1.518 1.435 -0.658 1.00 0.00 C ATOM 270 CG1 ILE A 23 -2.586 1.662 0.414 1.00 0.00 C ATOM 271 CG2 ILE A 23 -0.147 1.269 -0.020 1.00 0.00 C ATOM 272 CD1 ILE A 23 -3.966 1.205 -0.003 1.00 0.00 C ATOM 0 H ILE A 23 -0.956 4.030 -0.219 1.00 0.00 H new ATOM 0 HA ILE A 23 -1.038 2.277 -2.585 1.00 0.00 H new ATOM 0 HB ILE A 23 -1.760 0.519 -1.197 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -2.296 1.134 1.322 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -2.622 2.723 0.660 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -0.172 0.437 0.684 1.00 0.00 H new ATOM 0 HG22 ILE A 23 0.593 1.067 -0.795 1.00 0.00 H new ATOM 0 HG23 ILE A 23 0.121 2.184 0.509 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -4.672 1.396 0.805 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -4.277 1.751 -0.893 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -3.945 0.137 -0.221 1.00 0.00 H new ATOM 284 N CYS A 24 -3.581 2.359 -2.884 1.00 0.00 N ATOM 285 CA CYS A 24 -4.959 2.670 -3.248 1.00 0.00 C ATOM 286 C CYS A 24 -5.895 1.530 -2.856 1.00 0.00 C ATOM 287 O CYS A 24 -5.676 0.377 -3.228 1.00 0.00 O ATOM 288 CB CYS A 24 -5.064 2.939 -4.749 1.00 0.00 C ATOM 289 SG CYS A 24 -4.761 1.486 -5.783 1.00 0.00 S ATOM 0 H CYS A 24 -3.168 1.591 -3.413 1.00 0.00 H new ATOM 0 HA CYS A 24 -5.259 3.566 -2.705 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -6.059 3.327 -4.969 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -4.351 3.718 -5.018 1.00 0.00 H new ATOM 0 HG CYS A 24 -5.008 0.408 -5.100 1.00 0.00 H new ATOM 295 N CYS A 25 -6.938 1.861 -2.102 1.00 0.00 N ATOM 296 CA CYS A 25 -7.906 0.866 -1.658 1.00 0.00 C ATOM 297 C CYS A 25 -9.156 0.895 -2.533 1.00 0.00 C ATOM 298 O CYS A 25 -9.412 1.873 -3.235 1.00 0.00 O ATOM 299 CB CYS A 25 -8.288 1.112 -0.196 1.00 0.00 C ATOM 300 SG CYS A 25 -9.520 -0.059 0.458 1.00 0.00 S ATOM 0 H CYS A 25 -7.134 2.811 -1.786 1.00 0.00 H new ATOM 0 HA CYS A 25 -7.445 -0.118 -1.746 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -7.389 1.057 0.417 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -8.678 2.125 -0.099 1.00 0.00 H new ATOM 0 HG CYS A 25 -9.302 -0.256 1.724 1.00 0.00 H new ATOM 305 N ASP A 26 -9.930 -0.184 -2.484 1.00 0.00 N ATOM 306 CA ASP A 26 -11.154 -0.282 -3.271 1.00 0.00 C ATOM 307 C ASP A 26 -12.383 -0.066 -2.394 1.00 0.00 C ATOM 308 O ASP A 26 -13.350 0.574 -2.808 1.00 0.00 O ATOM 309 CB ASP A 26 -11.236 -1.646 -3.958 1.00 0.00 C ATOM 310 CG ASP A 26 -10.632 -2.755 -3.118 1.00 0.00 C ATOM 311 OD1 ASP A 26 -10.457 -2.547 -1.898 1.00 0.00 O ATOM 312 OD2 ASP A 26 -10.335 -3.829 -3.679 1.00 0.00 O ATOM 0 H ASP A 26 -9.732 -1.002 -1.908 1.00 0.00 H new ATOM 0 HA ASP A 26 -11.131 0.499 -4.031 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -12.279 -1.881 -4.169 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -10.720 -1.598 -4.917 1.00 0.00 H new ATOM 317 N LEU A 27 -12.339 -0.605 -1.180 1.00 0.00 N ATOM 318 CA LEU A 27 -13.450 -0.473 -0.244 1.00 0.00 C ATOM 319 C LEU A 27 -13.616 0.977 0.202 1.00 0.00 C ATOM 320 O LEU A 27 -14.535 1.671 -0.235 1.00 0.00 O ATOM 321 CB LEU A 27 -13.225 -1.370 0.975 1.00 0.00 C ATOM 322 CG LEU A 27 -13.516 -2.858 0.775 1.00 0.00 C ATOM 323 CD1 LEU A 27 -12.789 -3.689 1.820 1.00 0.00 C ATOM 324 CD2 LEU A 27 -15.014 -3.121 0.829 1.00 0.00 C ATOM 0 H LEU A 27 -11.546 -1.137 -0.821 1.00 0.00 H new ATOM 0 HA LEU A 27 -14.362 -0.785 -0.754 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -12.188 -1.262 1.294 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -13.849 -1.004 1.791 1.00 0.00 H new ATOM 0 HG LEU A 27 -13.152 -3.150 -0.210 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -13.008 -4.745 1.662 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -11.715 -3.524 1.733 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -13.122 -3.394 2.815 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -15.202 -4.185 0.685 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -15.403 -2.812 1.799 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -15.511 -2.555 0.042 1.00 0.00 H new ATOM 336 N CYS A 28 -12.720 1.429 1.073 1.00 0.00 N ATOM 337 CA CYS A 28 -12.766 2.796 1.577 1.00 0.00 C ATOM 338 C CYS A 28 -12.051 3.751 0.626 1.00 0.00 C ATOM 339 O CYS A 28 -12.447 4.906 0.476 1.00 0.00 O ATOM 340 CB CYS A 28 -12.128 2.871 2.966 1.00 0.00 C ATOM 341 SG CYS A 28 -10.307 2.849 2.951 1.00 0.00 S ATOM 0 H CYS A 28 -11.953 0.868 1.444 1.00 0.00 H new ATOM 0 HA CYS A 28 -13.812 3.096 1.647 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -12.465 3.782 3.460 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -12.486 2.033 3.564 1.00 0.00 H new ATOM 0 HG CYS A 28 -9.891 1.899 2.167 1.00 0.00 H new ATOM 346 N GLU A 29 -10.995 3.258 -0.016 1.00 0.00 N ATOM 347 CA GLU A 29 -10.225 4.068 -0.952 1.00 0.00 C ATOM 348 C GLU A 29 -9.551 5.235 -0.236 1.00 0.00 C ATOM 349 O GLU A 29 -9.603 6.374 -0.699 1.00 0.00 O ATOM 350 CB GLU A 29 -11.129 4.594 -2.069 1.00 0.00 C ATOM 351 CG GLU A 29 -11.973 3.516 -2.728 1.00 0.00 C ATOM 352 CD GLU A 29 -13.184 4.080 -3.446 1.00 0.00 C ATOM 353 OE1 GLU A 29 -14.249 4.201 -2.806 1.00 0.00 O ATOM 354 OE2 GLU A 29 -13.066 4.399 -4.648 1.00 0.00 O ATOM 0 H GLU A 29 -10.654 2.303 0.095 1.00 0.00 H new ATOM 0 HA GLU A 29 -9.451 3.436 -1.388 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -11.788 5.361 -1.661 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -10.512 5.075 -2.828 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -11.359 2.963 -3.439 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -12.303 2.805 -1.971 1.00 0.00 H new ATOM 361 N MET A 30 -8.920 4.942 0.896 1.00 0.00 N ATOM 362 CA MET A 30 -8.235 5.967 1.676 1.00 0.00 C ATOM 363 C MET A 30 -6.770 6.075 1.264 1.00 0.00 C ATOM 364 O MET A 30 -6.327 5.402 0.334 1.00 0.00 O ATOM 365 CB MET A 30 -8.336 5.653 3.170 1.00 0.00 C ATOM 366 CG MET A 30 -9.585 6.217 3.827 1.00 0.00 C ATOM 367 SD MET A 30 -9.427 7.968 4.229 1.00 0.00 S ATOM 368 CE MET A 30 -8.490 7.882 5.752 1.00 0.00 C ATOM 0 H MET A 30 -8.869 4.004 1.294 1.00 0.00 H new ATOM 0 HA MET A 30 -8.720 6.923 1.480 1.00 0.00 H new ATOM 0 HB2 MET A 30 -8.320 4.572 3.307 1.00 0.00 H new ATOM 0 HB3 MET A 30 -7.457 6.052 3.677 1.00 0.00 H new ATOM 0 HG2 MET A 30 -10.436 6.076 3.161 1.00 0.00 H new ATOM 0 HG3 MET A 30 -9.797 5.657 4.738 1.00 0.00 H new ATOM 0 HE1 MET A 30 -8.357 8.886 6.155 1.00 0.00 H new ATOM 0 HE2 MET A 30 -9.027 7.269 6.476 1.00 0.00 H new ATOM 0 HE3 MET A 30 -7.514 7.438 5.554 1.00 0.00 H new ATOM 378 N TRP A 31 -6.026 6.924 1.963 1.00 0.00 N ATOM 379 CA TRP A 31 -4.611 7.119 1.669 1.00 0.00 C ATOM 380 C TRP A 31 -3.738 6.495 2.753 1.00 0.00 C ATOM 381 O TRP A 31 -3.952 6.724 3.944 1.00 0.00 O ATOM 382 CB TRP A 31 -4.297 8.611 1.541 1.00 0.00 C ATOM 383 CG TRP A 31 -4.792 9.214 0.261 1.00 0.00 C ATOM 384 CD1 TRP A 31 -6.087 9.504 -0.061 1.00 0.00 C ATOM 385 CD2 TRP A 31 -3.999 9.599 -0.867 1.00 0.00 C ATOM 386 NE1 TRP A 31 -6.147 10.046 -1.322 1.00 0.00 N ATOM 387 CE2 TRP A 31 -4.880 10.116 -1.838 1.00 0.00 C ATOM 388 CE3 TRP A 31 -2.632 9.560 -1.152 1.00 0.00 C ATOM 389 CZ2 TRP A 31 -4.435 10.588 -3.070 1.00 0.00 C ATOM 390 CZ3 TRP A 31 -2.192 10.028 -2.375 1.00 0.00 C ATOM 391 CH2 TRP A 31 -3.091 10.537 -3.322 1.00 0.00 C ATOM 0 H TRP A 31 -6.378 7.488 2.737 1.00 0.00 H new ATOM 0 HA TRP A 31 -4.391 6.625 0.723 1.00 0.00 H new ATOM 0 HB2 TRP A 31 -4.744 9.142 2.381 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -3.219 8.755 1.609 1.00 0.00 H new ATOM 0 HD1 TRP A 31 -6.938 9.333 0.581 1.00 0.00 H new ATOM 0 HE1 TRP A 31 -6.998 10.348 -1.797 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -1.931 9.171 -0.429 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -5.126 10.981 -3.801 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -1.137 10.001 -2.605 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -2.716 10.896 -4.269 1.00 0.00 H new ATOM 402 N PHE A 32 -2.755 5.706 2.333 1.00 0.00 N ATOM 403 CA PHE A 32 -1.851 5.048 3.269 1.00 0.00 C ATOM 404 C PHE A 32 -0.451 4.920 2.674 1.00 0.00 C ATOM 405 O PHE A 32 -0.210 5.319 1.534 1.00 0.00 O ATOM 406 CB PHE A 32 -2.387 3.664 3.642 1.00 0.00 C ATOM 407 CG PHE A 32 -3.804 3.685 4.139 1.00 0.00 C ATOM 408 CD1 PHE A 32 -4.100 4.155 5.409 1.00 0.00 C ATOM 409 CD2 PHE A 32 -4.840 3.233 3.338 1.00 0.00 C ATOM 410 CE1 PHE A 32 -5.403 4.176 5.869 1.00 0.00 C ATOM 411 CE2 PHE A 32 -6.145 3.252 3.793 1.00 0.00 C ATOM 412 CZ PHE A 32 -6.427 3.723 5.061 1.00 0.00 C ATOM 0 H PHE A 32 -2.564 5.507 1.351 1.00 0.00 H new ATOM 0 HA PHE A 32 -1.790 5.661 4.168 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -2.326 3.012 2.771 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -1.747 3.230 4.410 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -3.303 4.509 6.046 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -4.626 2.862 2.347 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -5.620 4.547 6.860 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -6.944 2.899 3.158 1.00 0.00 H new ATOM 0 HZ PHE A 32 -7.446 3.737 5.419 1.00 0.00 H new ATOM 422 N HIS A 33 0.468 4.361 3.455 1.00 0.00 N ATOM 423 CA HIS A 33 1.844 4.180 3.006 1.00 0.00 C ATOM 424 C HIS A 33 2.130 2.711 2.709 1.00 0.00 C ATOM 425 O HIS A 33 1.918 1.844 3.556 1.00 0.00 O ATOM 426 CB HIS A 33 2.820 4.698 4.063 1.00 0.00 C ATOM 427 CG HIS A 33 2.507 6.083 4.539 1.00 0.00 C ATOM 428 ND1 HIS A 33 2.819 6.533 5.805 1.00 0.00 N ATOM 429 CD2 HIS A 33 1.908 7.121 3.910 1.00 0.00 C ATOM 430 CE1 HIS A 33 2.424 7.786 5.934 1.00 0.00 C ATOM 431 NE2 HIS A 33 1.868 8.168 4.798 1.00 0.00 N ATOM 0 H HIS A 33 0.285 4.026 4.401 1.00 0.00 H new ATOM 0 HA HIS A 33 1.978 4.751 2.087 1.00 0.00 H new ATOM 0 HB2 HIS A 33 2.813 4.019 4.916 1.00 0.00 H new ATOM 0 HB3 HIS A 33 3.829 4.683 3.652 1.00 0.00 H new ATOM 0 HD2 HIS A 33 1.531 7.125 2.898 1.00 0.00 H new ATOM 0 HE1 HIS A 33 2.536 8.396 6.818 1.00 0.00 H new ATOM 0 HE2 HIS A 33 1.474 9.090 4.611 1.00 0.00 H new ATOM 439 N GLY A 34 2.612 2.439 1.501 1.00 0.00 N ATOM 440 CA GLY A 34 2.918 1.074 1.114 1.00 0.00 C ATOM 441 C GLY A 34 3.511 0.268 2.253 1.00 0.00 C ATOM 442 O GLY A 34 3.029 -0.820 2.571 1.00 0.00 O ATOM 0 H GLY A 34 2.796 3.139 0.783 1.00 0.00 H new ATOM 0 HA2 GLY A 34 2.009 0.587 0.763 1.00 0.00 H new ATOM 0 HA3 GLY A 34 3.617 1.085 0.278 1.00 0.00 H new ATOM 446 N LYS A 35 4.561 0.800 2.868 1.00 0.00 N ATOM 447 CA LYS A 35 5.222 0.124 3.978 1.00 0.00 C ATOM 448 C LYS A 35 4.273 -0.035 5.161 1.00 0.00 C ATOM 449 O LYS A 35 4.360 -1.006 5.914 1.00 0.00 O ATOM 450 CB LYS A 35 6.466 0.904 4.410 1.00 0.00 C ATOM 451 CG LYS A 35 6.978 0.518 5.787 1.00 0.00 C ATOM 452 CD LYS A 35 7.527 -0.899 5.801 1.00 0.00 C ATOM 453 CE LYS A 35 8.967 -0.944 5.314 1.00 0.00 C ATOM 454 NZ LYS A 35 9.620 -2.243 5.633 1.00 0.00 N ATOM 0 H LYS A 35 4.973 1.698 2.616 1.00 0.00 H new ATOM 0 HA LYS A 35 5.522 -0.868 3.639 1.00 0.00 H new ATOM 0 HB2 LYS A 35 7.258 0.743 3.679 1.00 0.00 H new ATOM 0 HB3 LYS A 35 6.237 1.970 4.402 1.00 0.00 H new ATOM 0 HG2 LYS A 35 7.758 1.214 6.094 1.00 0.00 H new ATOM 0 HG3 LYS A 35 6.170 0.603 6.514 1.00 0.00 H new ATOM 0 HD2 LYS A 35 7.471 -1.302 6.812 1.00 0.00 H new ATOM 0 HD3 LYS A 35 6.908 -1.536 5.169 1.00 0.00 H new ATOM 0 HE2 LYS A 35 8.991 -0.780 4.237 1.00 0.00 H new ATOM 0 HE3 LYS A 35 9.531 -0.132 5.773 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 10.600 -2.234 5.285 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 9.620 -2.388 6.663 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 9.097 -3.016 5.175 1.00 0.00 H new ATOM 468 N CYS A 36 3.366 0.923 5.319 1.00 0.00 N ATOM 469 CA CYS A 36 2.399 0.889 6.410 1.00 0.00 C ATOM 470 C CYS A 36 1.346 -0.189 6.170 1.00 0.00 C ATOM 471 O CYS A 36 0.970 -0.920 7.086 1.00 0.00 O ATOM 472 CB CYS A 36 1.723 2.253 6.562 1.00 0.00 C ATOM 473 SG CYS A 36 2.724 3.482 7.461 1.00 0.00 S ATOM 0 H CYS A 36 3.280 1.733 4.705 1.00 0.00 H new ATOM 0 HA CYS A 36 2.934 0.651 7.330 1.00 0.00 H new ATOM 0 HB2 CYS A 36 1.490 2.644 5.571 1.00 0.00 H new ATOM 0 HB3 CYS A 36 0.775 2.121 7.083 1.00 0.00 H new ATOM 0 HG CYS A 36 2.748 4.596 6.791 1.00 0.00 H new ATOM 478 N VAL A 37 0.873 -0.282 4.931 1.00 0.00 N ATOM 479 CA VAL A 37 -0.135 -1.270 4.569 1.00 0.00 C ATOM 480 C VAL A 37 0.494 -2.641 4.345 1.00 0.00 C ATOM 481 O VAL A 37 -0.141 -3.548 3.808 1.00 0.00 O ATOM 482 CB VAL A 37 -0.899 -0.854 3.298 1.00 0.00 C ATOM 483 CG1 VAL A 37 -1.544 0.511 3.485 1.00 0.00 C ATOM 484 CG2 VAL A 37 0.032 -0.853 2.095 1.00 0.00 C ATOM 0 H VAL A 37 1.173 0.316 4.161 1.00 0.00 H new ATOM 0 HA VAL A 37 -0.835 -1.327 5.402 1.00 0.00 H new ATOM 0 HB VAL A 37 -1.691 -1.581 3.116 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -2.079 0.788 2.577 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -2.243 0.472 4.320 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -0.773 1.253 3.692 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -0.524 -0.557 1.205 1.00 0.00 H new ATOM 0 HG22 VAL A 37 0.846 -0.149 2.266 1.00 0.00 H new ATOM 0 HG23 VAL A 37 0.441 -1.853 1.951 1.00 0.00 H new ATOM 494 N LYS A 38 1.748 -2.785 4.761 1.00 0.00 N ATOM 495 CA LYS A 38 2.465 -4.045 4.608 1.00 0.00 C ATOM 496 C LYS A 38 2.553 -4.447 3.139 1.00 0.00 C ATOM 497 O LYS A 38 2.260 -5.587 2.779 1.00 0.00 O ATOM 498 CB LYS A 38 1.772 -5.150 5.409 1.00 0.00 C ATOM 499 CG LYS A 38 1.697 -4.866 6.899 1.00 0.00 C ATOM 500 CD LYS A 38 3.064 -4.970 7.555 1.00 0.00 C ATOM 501 CE LYS A 38 3.455 -6.419 7.803 1.00 0.00 C ATOM 502 NZ LYS A 38 2.754 -6.988 8.987 1.00 0.00 N ATOM 0 H LYS A 38 2.289 -2.044 5.207 1.00 0.00 H new ATOM 0 HA LYS A 38 3.477 -3.907 4.990 1.00 0.00 H new ATOM 0 HB2 LYS A 38 0.762 -5.288 5.023 1.00 0.00 H new ATOM 0 HB3 LYS A 38 2.304 -6.088 5.253 1.00 0.00 H new ATOM 0 HG2 LYS A 38 1.290 -3.868 7.060 1.00 0.00 H new ATOM 0 HG3 LYS A 38 1.011 -5.570 7.371 1.00 0.00 H new ATOM 0 HD2 LYS A 38 3.811 -4.494 6.919 1.00 0.00 H new ATOM 0 HD3 LYS A 38 3.057 -4.427 8.500 1.00 0.00 H new ATOM 0 HE2 LYS A 38 3.220 -7.015 6.921 1.00 0.00 H new ATOM 0 HE3 LYS A 38 4.533 -6.484 7.953 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 3.098 -7.954 9.163 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 2.944 -6.396 9.821 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 1.730 -7.013 8.806 1.00 0.00 H new ATOM 516 N ILE A 39 2.960 -3.503 2.296 1.00 0.00 N ATOM 517 CA ILE A 39 3.089 -3.760 0.867 1.00 0.00 C ATOM 518 C ILE A 39 4.294 -3.029 0.284 1.00 0.00 C ATOM 519 O ILE A 39 4.276 -1.808 0.125 1.00 0.00 O ATOM 520 CB ILE A 39 1.823 -3.332 0.102 1.00 0.00 C ATOM 521 CG1 ILE A 39 0.664 -4.280 0.419 1.00 0.00 C ATOM 522 CG2 ILE A 39 2.094 -3.301 -1.395 1.00 0.00 C ATOM 523 CD1 ILE A 39 -0.652 -3.849 -0.189 1.00 0.00 C ATOM 0 H ILE A 39 3.206 -2.554 2.578 1.00 0.00 H new ATOM 0 HA ILE A 39 3.228 -4.835 0.750 1.00 0.00 H new ATOM 0 HB ILE A 39 1.545 -2.328 0.422 1.00 0.00 H new ATOM 0 HG12 ILE A 39 0.912 -5.278 0.058 1.00 0.00 H new ATOM 0 HG13 ILE A 39 0.549 -4.352 1.501 1.00 0.00 H new ATOM 0 HG21 ILE A 39 1.190 -2.997 -1.922 1.00 0.00 H new ATOM 0 HG22 ILE A 39 2.893 -2.590 -1.605 1.00 0.00 H new ATOM 0 HG23 ILE A 39 2.393 -4.294 -1.731 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -1.428 -4.567 0.077 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -0.923 -2.864 0.191 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -0.555 -3.805 -1.274 1.00 0.00 H new ATOM 535 N THR A 40 5.340 -3.785 -0.035 1.00 0.00 N ATOM 536 CA THR A 40 6.553 -3.210 -0.602 1.00 0.00 C ATOM 537 C THR A 40 6.246 -2.413 -1.864 1.00 0.00 C ATOM 538 O THR A 40 5.262 -2.661 -2.560 1.00 0.00 O ATOM 539 CB THR A 40 7.589 -4.301 -0.936 1.00 0.00 C ATOM 540 OG1 THR A 40 6.962 -5.365 -1.662 1.00 0.00 O ATOM 541 CG2 THR A 40 8.224 -4.850 0.332 1.00 0.00 C ATOM 0 H THR A 40 5.371 -4.797 0.090 1.00 0.00 H new ATOM 0 HA THR A 40 6.969 -2.543 0.153 1.00 0.00 H new ATOM 0 HB THR A 40 8.371 -3.854 -1.550 1.00 0.00 H new ATOM 0 HG1 THR A 40 7.627 -6.054 -1.872 1.00 0.00 H new ATOM 0 HG21 THR A 40 8.952 -5.618 0.071 1.00 0.00 H new ATOM 0 HG22 THR A 40 8.724 -4.043 0.867 1.00 0.00 H new ATOM 0 HG23 THR A 40 7.452 -5.283 0.968 1.00 0.00 H new ATOM 549 N PRO A 41 7.109 -1.432 -2.169 1.00 0.00 N ATOM 550 CA PRO A 41 6.951 -0.578 -3.351 1.00 0.00 C ATOM 551 C PRO A 41 7.201 -1.336 -4.650 1.00 0.00 C ATOM 552 O PRO A 41 6.926 -0.829 -5.738 1.00 0.00 O ATOM 553 CB PRO A 41 8.013 0.505 -3.151 1.00 0.00 C ATOM 554 CG PRO A 41 9.046 -0.132 -2.286 1.00 0.00 C ATOM 555 CD PRO A 41 8.304 -1.080 -1.385 1.00 0.00 C ATOM 0 HA PRO A 41 5.937 -0.188 -3.440 1.00 0.00 H new ATOM 0 HB2 PRO A 41 8.436 0.825 -4.103 1.00 0.00 H new ATOM 0 HB3 PRO A 41 7.591 1.391 -2.676 1.00 0.00 H new ATOM 0 HG2 PRO A 41 9.785 -0.662 -2.887 1.00 0.00 H new ATOM 0 HG3 PRO A 41 9.585 0.617 -1.706 1.00 0.00 H new ATOM 0 HD2 PRO A 41 8.902 -1.960 -1.148 1.00 0.00 H new ATOM 0 HD3 PRO A 41 8.039 -0.610 -0.438 1.00 0.00 H new ATOM 563 N ALA A 42 7.722 -2.552 -4.530 1.00 0.00 N ATOM 564 CA ALA A 42 8.007 -3.380 -5.696 1.00 0.00 C ATOM 565 C ALA A 42 6.852 -4.333 -5.987 1.00 0.00 C ATOM 566 O ALA A 42 6.467 -4.522 -7.140 1.00 0.00 O ATOM 567 CB ALA A 42 9.297 -4.159 -5.488 1.00 0.00 C ATOM 0 H ALA A 42 7.956 -2.986 -3.637 1.00 0.00 H new ATOM 0 HA ALA A 42 8.128 -2.723 -6.557 1.00 0.00 H new ATOM 0 HB1 ALA A 42 9.497 -4.773 -6.366 1.00 0.00 H new ATOM 0 HB2 ALA A 42 10.122 -3.463 -5.336 1.00 0.00 H new ATOM 0 HB3 ALA A 42 9.198 -4.800 -4.612 1.00 0.00 H new ATOM 573 N ARG A 43 6.305 -4.931 -4.933 1.00 0.00 N ATOM 574 CA ARG A 43 5.196 -5.866 -5.077 1.00 0.00 C ATOM 575 C ARG A 43 3.932 -5.144 -5.535 1.00 0.00 C ATOM 576 O ARG A 43 3.183 -5.652 -6.369 1.00 0.00 O ATOM 577 CB ARG A 43 4.933 -6.586 -3.753 1.00 0.00 C ATOM 578 CG ARG A 43 3.778 -7.572 -3.814 1.00 0.00 C ATOM 579 CD ARG A 43 3.556 -8.254 -2.473 1.00 0.00 C ATOM 580 NE ARG A 43 4.668 -9.129 -2.113 1.00 0.00 N ATOM 581 CZ ARG A 43 4.729 -9.809 -0.974 1.00 0.00 C ATOM 582 NH1 ARG A 43 3.746 -9.715 -0.089 1.00 0.00 N ATOM 583 NH2 ARG A 43 5.774 -10.585 -0.718 1.00 0.00 N ATOM 0 H ARG A 43 6.612 -4.785 -3.971 1.00 0.00 H new ATOM 0 HA ARG A 43 5.469 -6.601 -5.835 1.00 0.00 H new ATOM 0 HB2 ARG A 43 5.837 -7.116 -3.452 1.00 0.00 H new ATOM 0 HB3 ARG A 43 4.726 -5.845 -2.981 1.00 0.00 H new ATOM 0 HG2 ARG A 43 2.869 -7.051 -4.113 1.00 0.00 H new ATOM 0 HG3 ARG A 43 3.980 -8.324 -4.577 1.00 0.00 H new ATOM 0 HD2 ARG A 43 3.425 -7.498 -1.699 1.00 0.00 H new ATOM 0 HD3 ARG A 43 2.635 -8.835 -2.510 1.00 0.00 H new ATOM 0 HE ARG A 43 5.440 -9.223 -2.773 1.00 0.00 H new ATOM 0 HH11 ARG A 43 2.941 -9.119 -0.282 1.00 0.00 H new ATOM 0 HH12 ARG A 43 3.795 -10.238 0.785 1.00 0.00 H new ATOM 0 HH21 ARG A 43 6.532 -10.660 -1.396 1.00 0.00 H new ATOM 0 HH22 ARG A 43 5.820 -11.107 0.157 1.00 0.00 H new ATOM 597 N ALA A 44 3.702 -3.957 -4.984 1.00 0.00 N ATOM 598 CA ALA A 44 2.530 -3.165 -5.337 1.00 0.00 C ATOM 599 C ALA A 44 2.275 -3.202 -6.840 1.00 0.00 C ATOM 600 O ALA A 44 1.128 -3.199 -7.284 1.00 0.00 O ATOM 601 CB ALA A 44 2.701 -1.729 -4.864 1.00 0.00 C ATOM 0 H ALA A 44 4.312 -3.522 -4.291 1.00 0.00 H new ATOM 0 HA ALA A 44 1.664 -3.600 -4.837 1.00 0.00 H new ATOM 0 HB1 ALA A 44 1.818 -1.149 -5.134 1.00 0.00 H new ATOM 0 HB2 ALA A 44 2.827 -1.715 -3.781 1.00 0.00 H new ATOM 0 HB3 ALA A 44 3.581 -1.292 -5.337 1.00 0.00 H new ATOM 607 N GLU A 45 3.353 -3.235 -7.618 1.00 0.00 N ATOM 608 CA GLU A 45 3.244 -3.271 -9.072 1.00 0.00 C ATOM 609 C GLU A 45 2.305 -4.387 -9.520 1.00 0.00 C ATOM 610 O GLU A 45 1.483 -4.199 -10.417 1.00 0.00 O ATOM 611 CB GLU A 45 4.624 -3.466 -9.704 1.00 0.00 C ATOM 612 CG GLU A 45 5.444 -2.189 -9.781 1.00 0.00 C ATOM 613 CD GLU A 45 4.759 -1.104 -10.588 1.00 0.00 C ATOM 614 OE1 GLU A 45 3.940 -0.360 -10.009 1.00 0.00 O ATOM 615 OE2 GLU A 45 5.041 -0.998 -11.800 1.00 0.00 O ATOM 0 H GLU A 45 4.310 -3.238 -7.266 1.00 0.00 H new ATOM 0 HA GLU A 45 2.832 -2.318 -9.404 1.00 0.00 H new ATOM 0 HB2 GLU A 45 5.176 -4.208 -9.128 1.00 0.00 H new ATOM 0 HB3 GLU A 45 4.500 -3.870 -10.709 1.00 0.00 H new ATOM 0 HG2 GLU A 45 5.633 -1.822 -8.772 1.00 0.00 H new ATOM 0 HG3 GLU A 45 6.414 -2.411 -10.227 1.00 0.00 H new ATOM 622 N HIS A 46 2.434 -5.550 -8.889 1.00 0.00 N ATOM 623 CA HIS A 46 1.597 -6.697 -9.222 1.00 0.00 C ATOM 624 C HIS A 46 0.224 -6.577 -8.568 1.00 0.00 C ATOM 625 O HIS A 46 -0.779 -7.026 -9.121 1.00 0.00 O ATOM 626 CB HIS A 46 2.274 -7.995 -8.780 1.00 0.00 C ATOM 627 CG HIS A 46 3.658 -8.165 -9.327 1.00 0.00 C ATOM 628 ND1 HIS A 46 3.939 -8.928 -10.440 1.00 0.00 N ATOM 629 CD2 HIS A 46 4.843 -7.663 -8.907 1.00 0.00 C ATOM 630 CE1 HIS A 46 5.237 -8.890 -10.681 1.00 0.00 C ATOM 631 NE2 HIS A 46 5.809 -8.129 -9.765 1.00 0.00 N ATOM 0 H HIS A 46 3.110 -5.723 -8.145 1.00 0.00 H new ATOM 0 HA HIS A 46 1.464 -6.716 -10.304 1.00 0.00 H new ATOM 0 HB2 HIS A 46 2.317 -8.020 -7.691 1.00 0.00 H new ATOM 0 HB3 HIS A 46 1.662 -8.840 -9.095 1.00 0.00 H new ATOM 0 HD2 HIS A 46 5.000 -7.017 -8.056 1.00 0.00 H new ATOM 0 HE1 HIS A 46 5.745 -9.395 -11.489 1.00 0.00 H new ATOM 0 HE2 HIS A 46 6.806 -7.921 -9.705 1.00 0.00 H new ATOM 640 N ILE A 47 0.189 -5.969 -7.387 1.00 0.00 N ATOM 641 CA ILE A 47 -1.060 -5.790 -6.657 1.00 0.00 C ATOM 642 C ILE A 47 -1.933 -4.727 -7.315 1.00 0.00 C ATOM 643 O ILE A 47 -1.488 -3.605 -7.558 1.00 0.00 O ATOM 644 CB ILE A 47 -0.805 -5.393 -5.191 1.00 0.00 C ATOM 645 CG1 ILE A 47 -0.019 -6.491 -4.472 1.00 0.00 C ATOM 646 CG2 ILE A 47 -2.121 -5.123 -4.479 1.00 0.00 C ATOM 647 CD1 ILE A 47 0.330 -6.147 -3.041 1.00 0.00 C ATOM 0 H ILE A 47 1.011 -5.592 -6.915 1.00 0.00 H new ATOM 0 HA ILE A 47 -1.578 -6.749 -6.680 1.00 0.00 H new ATOM 0 HB ILE A 47 -0.212 -4.479 -5.175 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -0.603 -7.411 -4.484 1.00 0.00 H new ATOM 0 HG13 ILE A 47 0.900 -6.689 -5.024 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -1.924 -4.844 -3.444 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -2.646 -4.310 -4.981 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -2.738 -6.021 -4.501 1.00 0.00 H new ATOM 0 HD11 ILE A 47 0.886 -6.971 -2.594 1.00 0.00 H new ATOM 0 HD12 ILE A 47 0.941 -5.244 -3.022 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -0.585 -5.978 -2.474 1.00 0.00 H new ATOM 659 N LYS A 48 -3.180 -5.086 -7.600 1.00 0.00 N ATOM 660 CA LYS A 48 -4.119 -4.163 -8.227 1.00 0.00 C ATOM 661 C LYS A 48 -5.104 -3.610 -7.203 1.00 0.00 C ATOM 662 O LYS A 48 -5.082 -2.420 -6.887 1.00 0.00 O ATOM 663 CB LYS A 48 -4.880 -4.865 -9.355 1.00 0.00 C ATOM 664 CG LYS A 48 -5.662 -3.914 -10.244 1.00 0.00 C ATOM 665 CD LYS A 48 -6.643 -4.661 -11.132 1.00 0.00 C ATOM 666 CE LYS A 48 -5.957 -5.234 -12.362 1.00 0.00 C ATOM 667 NZ LYS A 48 -5.747 -4.199 -13.412 1.00 0.00 N ATOM 0 H LYS A 48 -3.564 -6.011 -7.406 1.00 0.00 H new ATOM 0 HA LYS A 48 -3.550 -3.332 -8.643 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -4.172 -5.422 -9.968 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -5.567 -5.592 -8.921 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -6.202 -3.198 -9.625 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -4.971 -3.343 -10.864 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -7.108 -5.467 -10.565 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -7.442 -3.987 -11.441 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -4.996 -5.661 -12.076 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -6.559 -6.047 -12.768 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -5.277 -4.629 -14.234 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -6.666 -3.809 -13.703 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -5.151 -3.436 -13.033 1.00 0.00 H new ATOM 681 N GLN A 49 -5.966 -4.480 -6.686 1.00 0.00 N ATOM 682 CA GLN A 49 -6.958 -4.077 -5.697 1.00 0.00 C ATOM 683 C GLN A 49 -6.691 -4.748 -4.354 1.00 0.00 C ATOM 684 O GLN A 49 -7.158 -5.858 -4.099 1.00 0.00 O ATOM 685 CB GLN A 49 -8.365 -4.426 -6.184 1.00 0.00 C ATOM 686 CG GLN A 49 -8.445 -5.758 -6.912 1.00 0.00 C ATOM 687 CD GLN A 49 -9.792 -5.985 -7.570 1.00 0.00 C ATOM 688 OE1 GLN A 49 -10.789 -6.245 -6.896 1.00 0.00 O ATOM 689 NE2 GLN A 49 -9.828 -5.886 -8.893 1.00 0.00 N ATOM 0 H GLN A 49 -5.997 -5.468 -6.936 1.00 0.00 H new ATOM 0 HA GLN A 49 -6.884 -2.998 -5.564 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -9.041 -4.448 -5.329 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -8.716 -3.637 -6.849 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -7.663 -5.801 -7.670 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -8.249 -6.565 -6.206 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -8.977 -5.669 -9.411 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -10.707 -6.027 -9.391 1.00 0.00 H new ATOM 698 N TYR A 50 -5.937 -4.067 -3.498 1.00 0.00 N ATOM 699 CA TYR A 50 -5.605 -4.598 -2.181 1.00 0.00 C ATOM 700 C TYR A 50 -6.558 -4.059 -1.120 1.00 0.00 C ATOM 701 O TYR A 50 -7.086 -2.954 -1.246 1.00 0.00 O ATOM 702 CB TYR A 50 -4.162 -4.245 -1.814 1.00 0.00 C ATOM 703 CG TYR A 50 -3.849 -4.427 -0.346 1.00 0.00 C ATOM 704 CD1 TYR A 50 -3.687 -5.695 0.198 1.00 0.00 C ATOM 705 CD2 TYR A 50 -3.717 -3.331 0.497 1.00 0.00 C ATOM 706 CE1 TYR A 50 -3.401 -5.866 1.538 1.00 0.00 C ATOM 707 CE2 TYR A 50 -3.430 -3.492 1.839 1.00 0.00 C ATOM 708 CZ TYR A 50 -3.273 -4.762 2.355 1.00 0.00 C ATOM 709 OH TYR A 50 -2.989 -4.927 3.691 1.00 0.00 O ATOM 0 H TYR A 50 -5.544 -3.146 -3.693 1.00 0.00 H new ATOM 0 HA TYR A 50 -5.708 -5.682 -2.218 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -3.485 -4.865 -2.401 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -3.968 -3.209 -2.093 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -3.786 -6.562 -0.438 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -3.841 -2.336 0.097 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -3.278 -6.859 1.944 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -3.329 -2.629 2.480 1.00 0.00 H new ATOM 0 HH TYR A 50 -2.111 -4.540 3.889 1.00 0.00 H new ATOM 719 N LYS A 51 -6.774 -4.847 -0.072 1.00 0.00 N ATOM 720 CA LYS A 51 -7.662 -4.451 1.014 1.00 0.00 C ATOM 721 C LYS A 51 -6.880 -3.784 2.141 1.00 0.00 C ATOM 722 O LYS A 51 -6.324 -4.458 3.008 1.00 0.00 O ATOM 723 CB LYS A 51 -8.417 -5.668 1.554 1.00 0.00 C ATOM 724 CG LYS A 51 -9.629 -5.309 2.395 1.00 0.00 C ATOM 725 CD LYS A 51 -10.715 -6.366 2.288 1.00 0.00 C ATOM 726 CE LYS A 51 -11.822 -6.133 3.305 1.00 0.00 C ATOM 727 NZ LYS A 51 -13.153 -6.545 2.781 1.00 0.00 N ATOM 0 H LYS A 51 -6.345 -5.765 0.048 1.00 0.00 H new ATOM 0 HA LYS A 51 -8.380 -3.732 0.618 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -8.737 -6.287 0.716 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -7.735 -6.271 2.154 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -9.330 -5.198 3.437 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -10.024 -4.346 2.072 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -11.135 -6.357 1.282 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -10.280 -7.353 2.442 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -11.602 -6.691 4.215 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -11.849 -5.078 3.576 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -13.856 -5.811 3.003 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -13.097 -6.669 1.750 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -13.437 -7.442 3.223 1.00 0.00 H new ATOM 741 N CYS A 52 -6.841 -2.456 2.122 1.00 0.00 N ATOM 742 CA CYS A 52 -6.128 -1.697 3.143 1.00 0.00 C ATOM 743 C CYS A 52 -6.257 -2.366 4.508 1.00 0.00 C ATOM 744 O CYS A 52 -7.193 -3.121 4.771 1.00 0.00 O ATOM 745 CB CYS A 52 -6.664 -0.265 3.211 1.00 0.00 C ATOM 746 SG CYS A 52 -8.208 -0.094 4.162 1.00 0.00 S ATOM 0 H CYS A 52 -7.295 -1.883 1.411 1.00 0.00 H new ATOM 0 HA CYS A 52 -5.073 -1.670 2.870 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -5.903 0.376 3.656 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -6.832 0.097 2.197 1.00 0.00 H new ATOM 0 HG CYS A 52 -8.854 0.958 3.755 1.00 0.00 H new ATOM 751 N PRO A 53 -5.295 -2.083 5.399 1.00 0.00 N ATOM 752 CA PRO A 53 -5.279 -2.646 6.752 1.00 0.00 C ATOM 753 C PRO A 53 -6.392 -2.081 7.628 1.00 0.00 C ATOM 754 O PRO A 53 -6.583 -2.517 8.763 1.00 0.00 O ATOM 755 CB PRO A 53 -3.909 -2.229 7.293 1.00 0.00 C ATOM 756 CG PRO A 53 -3.553 -1.005 6.521 1.00 0.00 C ATOM 757 CD PRO A 53 -4.149 -1.191 5.153 1.00 0.00 C ATOM 0 HA PRO A 53 -5.441 -3.724 6.747 1.00 0.00 H new ATOM 0 HB2 PRO A 53 -3.952 -2.024 8.363 1.00 0.00 H new ATOM 0 HB3 PRO A 53 -3.170 -3.017 7.149 1.00 0.00 H new ATOM 0 HG2 PRO A 53 -3.950 -0.111 7.002 1.00 0.00 H new ATOM 0 HG3 PRO A 53 -2.472 -0.881 6.462 1.00 0.00 H new ATOM 0 HD2 PRO A 53 -4.464 -0.242 4.720 1.00 0.00 H new ATOM 0 HD3 PRO A 53 -3.435 -1.636 4.460 1.00 0.00 H new ATOM 765 N SER A 54 -7.125 -1.110 7.093 1.00 0.00 N ATOM 766 CA SER A 54 -8.217 -0.483 7.828 1.00 0.00 C ATOM 767 C SER A 54 -9.550 -1.144 7.488 1.00 0.00 C ATOM 768 O SER A 54 -10.509 -1.067 8.257 1.00 0.00 O ATOM 769 CB SER A 54 -8.282 1.012 7.511 1.00 0.00 C ATOM 770 OG SER A 54 -9.372 1.627 8.175 1.00 0.00 O ATOM 0 H SER A 54 -6.982 -0.740 6.153 1.00 0.00 H new ATOM 0 HA SER A 54 -8.027 -0.613 8.893 1.00 0.00 H new ATOM 0 HB2 SER A 54 -7.351 1.492 7.813 1.00 0.00 H new ATOM 0 HB3 SER A 54 -8.380 1.155 6.435 1.00 0.00 H new ATOM 0 HG SER A 54 -9.391 2.582 7.957 1.00 0.00 H new ATOM 776 N CYS A 55 -9.602 -1.796 6.331 1.00 0.00 N ATOM 777 CA CYS A 55 -10.815 -2.471 5.887 1.00 0.00 C ATOM 778 C CYS A 55 -10.804 -3.939 6.303 1.00 0.00 C ATOM 779 O CYS A 55 -11.732 -4.418 6.955 1.00 0.00 O ATOM 780 CB CYS A 55 -10.958 -2.360 4.368 1.00 0.00 C ATOM 781 SG CYS A 55 -11.557 -0.738 3.793 1.00 0.00 S ATOM 0 H CYS A 55 -8.817 -1.871 5.684 1.00 0.00 H new ATOM 0 HA CYS A 55 -11.667 -1.984 6.362 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -9.991 -2.562 3.907 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -11.644 -3.132 4.021 1.00 0.00 H new ATOM 0 HG CYS A 55 -10.571 0.109 3.779 1.00 0.00 H new ATOM 786 N SER A 56 -9.747 -4.648 5.920 1.00 0.00 N ATOM 787 CA SER A 56 -9.615 -6.063 6.250 1.00 0.00 C ATOM 788 C SER A 56 -9.865 -6.300 7.736 1.00 0.00 C ATOM 789 O SER A 56 -10.119 -7.426 8.162 1.00 0.00 O ATOM 790 CB SER A 56 -8.223 -6.570 5.867 1.00 0.00 C ATOM 791 OG SER A 56 -8.135 -6.814 4.474 1.00 0.00 O ATOM 0 H SER A 56 -8.970 -4.266 5.381 1.00 0.00 H new ATOM 0 HA SER A 56 -10.364 -6.615 5.682 1.00 0.00 H new ATOM 0 HB2 SER A 56 -7.472 -5.836 6.159 1.00 0.00 H new ATOM 0 HB3 SER A 56 -8.003 -7.486 6.415 1.00 0.00 H new ATOM 0 HG SER A 56 -7.236 -7.135 4.254 1.00 0.00 H new ATOM 797 N ASN A 57 -9.790 -5.230 8.520 1.00 0.00 N ATOM 798 CA ASN A 57 -10.007 -5.320 9.959 1.00 0.00 C ATOM 799 C ASN A 57 -11.497 -5.287 10.288 1.00 0.00 C ATOM 800 O ASN A 57 -11.895 -4.870 11.376 1.00 0.00 O ATOM 801 CB ASN A 57 -9.290 -4.175 10.677 1.00 0.00 C ATOM 802 CG ASN A 57 -9.877 -2.820 10.335 1.00 0.00 C ATOM 803 OD1 ASN A 57 -11.035 -2.717 9.928 1.00 0.00 O ATOM 804 ND2 ASN A 57 -9.079 -1.771 10.499 1.00 0.00 N ATOM 0 H ASN A 57 -9.581 -4.290 8.183 1.00 0.00 H new ATOM 0 HA ASN A 57 -9.597 -6.269 10.304 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -9.349 -4.332 11.754 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -8.233 -4.188 10.410 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -9.419 -0.833 10.285 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -8.126 -1.903 10.839 1.00 0.00 H new