USER MOD reduce.3.24.130724 H: found=0, std=0, add=362, rem=0, adj=16 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 -173:sc= -1.56 USER MOD Set 1.2: A 28 CYS SG : rot -19:sc= -1.25 USER MOD Set 1.3: A 52 CYS SG : rot -78:sc= -0.118 USER MOD Set 1.4: A 55 CYS SG : rot -25:sc= 0.888! USER MOD Set 2.1: A 9 CYS SG : rot 160:sc= -5.56! USER MOD Set 2.2: A 12 CYS SG : rot 180:sc= -1.3 USER MOD Set 2.3: A 33 HIS : no HD1:sc= -0.0226 K(o=-7.7,f=-9.7) USER MOD Set 2.4: A 36 CYS SG : rot 170:sc= -0.81 USER MOD Single : A 8 GLN : amide:sc= -0.0774 K(o=-0.077,f=-0.71) USER MOD Single : A 15 SER OG : rot 180:sc= -0.0502 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 CYS SG : rot 180:sc= 0 USER MOD Single : A 30 MET CE :methyl -163:sc= -0.035 (180deg=-0.354) USER MOD Single : A 35 LYS NZ :NH3+ 151:sc= -0.315 (180deg=-1.35!) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 THR OG1 : rot 170:sc= -1.67 USER MOD Single : A 46 HIS : no HD1:sc= -1.12 K(o=-1.1,f=-0.26) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -0.0709 X(o=-0.071,f=0) USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 57 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 66 N GLN A 8 -4.551 11.861 6.488 1.00 0.00 N ATOM 67 CA GLN A 8 -4.011 11.399 5.214 1.00 0.00 C ATOM 68 C GLN A 8 -3.850 9.882 5.209 1.00 0.00 C ATOM 69 O GLN A 8 -4.530 9.177 4.463 1.00 0.00 O ATOM 70 CB GLN A 8 -2.664 12.068 4.934 1.00 0.00 C ATOM 71 CG GLN A 8 -2.619 13.534 5.331 1.00 0.00 C ATOM 72 CD GLN A 8 -2.177 13.737 6.767 1.00 0.00 C ATOM 73 OE1 GLN A 8 -2.994 14.007 7.648 1.00 0.00 O ATOM 74 NE2 GLN A 8 -0.878 13.608 7.010 1.00 0.00 N ATOM 0 HA GLN A 8 -4.715 11.674 4.429 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -1.882 11.531 5.471 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -2.438 11.981 3.871 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -1.938 14.066 4.667 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -3.607 13.974 5.193 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -0.237 13.383 6.249 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -0.521 13.733 7.957 1.00 0.00 H new ATOM 83 N CYS A 9 -2.945 9.386 6.046 1.00 0.00 N ATOM 84 CA CYS A 9 -2.693 7.953 6.138 1.00 0.00 C ATOM 85 C CYS A 9 -3.137 7.408 7.493 1.00 0.00 C ATOM 86 O CYS A 9 -2.378 7.428 8.461 1.00 0.00 O ATOM 87 CB CYS A 9 -1.207 7.660 5.921 1.00 0.00 C ATOM 88 SG CYS A 9 -0.685 6.007 6.481 1.00 0.00 S ATOM 0 H CYS A 9 -2.374 9.955 6.670 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.272 7.457 5.359 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.979 7.761 4.860 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.619 8.412 6.447 1.00 0.00 H new ATOM 0 HG CYS A 9 0.430 5.683 5.896 1.00 0.00 H new ATOM 93 N GLY A 10 -4.373 6.922 7.553 1.00 0.00 N ATOM 94 CA GLY A 10 -4.897 6.379 8.792 1.00 0.00 C ATOM 95 C GLY A 10 -3.835 5.672 9.610 1.00 0.00 C ATOM 96 O GLY A 10 -3.887 5.672 10.840 1.00 0.00 O ATOM 0 H GLY A 10 -5.021 6.895 6.765 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -5.330 7.185 9.384 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -5.703 5.680 8.567 1.00 0.00 H new ATOM 100 N ALA A 11 -2.870 5.065 8.927 1.00 0.00 N ATOM 101 CA ALA A 11 -1.792 4.351 9.598 1.00 0.00 C ATOM 102 C ALA A 11 -0.979 5.290 10.483 1.00 0.00 C ATOM 103 O ALA A 11 -0.870 5.082 11.692 1.00 0.00 O ATOM 104 CB ALA A 11 -0.890 3.674 8.576 1.00 0.00 C ATOM 0 H ALA A 11 -2.813 5.054 7.909 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.238 3.587 10.235 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -0.089 3.144 9.092 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.474 2.966 7.988 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.460 4.427 7.915 1.00 0.00 H new ATOM 110 N CYS A 12 -0.410 6.325 9.874 1.00 0.00 N ATOM 111 CA CYS A 12 0.394 7.296 10.606 1.00 0.00 C ATOM 112 C CYS A 12 0.034 8.721 10.194 1.00 0.00 C ATOM 113 O CYS A 12 -0.148 9.596 11.040 1.00 0.00 O ATOM 114 CB CYS A 12 1.884 7.044 10.362 1.00 0.00 C ATOM 115 SG CYS A 12 2.417 7.343 8.646 1.00 0.00 S ATOM 0 H CYS A 12 -0.491 6.513 8.875 1.00 0.00 H new ATOM 0 HA CYS A 12 0.182 7.179 11.669 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.464 7.683 11.028 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.116 6.013 10.629 1.00 0.00 H new ATOM 0 HG CYS A 12 3.691 7.105 8.539 1.00 0.00 H new ATOM 120 N GLY A 13 -0.067 8.946 8.887 1.00 0.00 N ATOM 121 CA GLY A 13 -0.405 10.265 8.386 1.00 0.00 C ATOM 122 C GLY A 13 0.760 11.232 8.465 1.00 0.00 C ATOM 123 O GLY A 13 0.642 12.309 9.048 1.00 0.00 O ATOM 0 H GLY A 13 0.079 8.238 8.167 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -0.736 10.183 7.351 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -1.243 10.663 8.958 1.00 0.00 H new ATOM 127 N GLU A 14 1.889 10.845 7.878 1.00 0.00 N ATOM 128 CA GLU A 14 3.081 11.685 7.888 1.00 0.00 C ATOM 129 C GLU A 14 2.871 12.938 7.042 1.00 0.00 C ATOM 130 O GLU A 14 1.926 13.017 6.256 1.00 0.00 O ATOM 131 CB GLU A 14 4.288 10.902 7.369 1.00 0.00 C ATOM 132 CG GLU A 14 4.920 9.995 8.412 1.00 0.00 C ATOM 133 CD GLU A 14 5.771 10.757 9.409 1.00 0.00 C ATOM 134 OE1 GLU A 14 5.267 11.743 9.987 1.00 0.00 O ATOM 135 OE2 GLU A 14 6.940 10.369 9.611 1.00 0.00 O ATOM 0 H GLU A 14 2.003 9.956 7.390 1.00 0.00 H new ATOM 0 HA GLU A 14 3.271 11.990 8.917 1.00 0.00 H new ATOM 0 HB2 GLU A 14 3.979 10.299 6.515 1.00 0.00 H new ATOM 0 HB3 GLU A 14 5.039 11.605 7.008 1.00 0.00 H new ATOM 0 HG2 GLU A 14 4.135 9.459 8.945 1.00 0.00 H new ATOM 0 HG3 GLU A 14 5.535 9.246 7.912 1.00 0.00 H new ATOM 142 N SER A 15 3.757 13.913 7.209 1.00 0.00 N ATOM 143 CA SER A 15 3.667 15.164 6.465 1.00 0.00 C ATOM 144 C SER A 15 3.745 14.909 4.963 1.00 0.00 C ATOM 145 O SER A 15 4.220 13.861 4.523 1.00 0.00 O ATOM 146 CB SER A 15 4.786 16.117 6.890 1.00 0.00 C ATOM 147 OG SER A 15 4.690 17.354 6.206 1.00 0.00 O ATOM 0 H SER A 15 4.546 13.861 7.853 1.00 0.00 H new ATOM 0 HA SER A 15 2.704 15.623 6.689 1.00 0.00 H new ATOM 0 HB2 SER A 15 4.734 16.288 7.965 1.00 0.00 H new ATOM 0 HB3 SER A 15 5.754 15.660 6.687 1.00 0.00 H new ATOM 0 HG SER A 15 5.415 17.946 6.497 1.00 0.00 H new ATOM 153 N TYR A 16 3.276 15.874 4.180 1.00 0.00 N ATOM 154 CA TYR A 16 3.289 15.754 2.727 1.00 0.00 C ATOM 155 C TYR A 16 4.719 15.732 2.195 1.00 0.00 C ATOM 156 O TYR A 16 5.452 16.714 2.312 1.00 0.00 O ATOM 157 CB TYR A 16 2.515 16.910 2.092 1.00 0.00 C ATOM 158 CG TYR A 16 2.226 16.709 0.621 1.00 0.00 C ATOM 159 CD1 TYR A 16 1.177 15.899 0.204 1.00 0.00 C ATOM 160 CD2 TYR A 16 3.002 17.328 -0.351 1.00 0.00 C ATOM 161 CE1 TYR A 16 0.909 15.712 -1.139 1.00 0.00 C ATOM 162 CE2 TYR A 16 2.741 17.148 -1.695 1.00 0.00 C ATOM 163 CZ TYR A 16 1.694 16.339 -2.084 1.00 0.00 C ATOM 164 OH TYR A 16 1.431 16.156 -3.423 1.00 0.00 O ATOM 0 H TYR A 16 2.882 16.748 4.527 1.00 0.00 H new ATOM 0 HA TYR A 16 2.807 14.813 2.461 1.00 0.00 H new ATOM 0 HB2 TYR A 16 1.573 17.041 2.624 1.00 0.00 H new ATOM 0 HB3 TYR A 16 3.084 17.831 2.219 1.00 0.00 H new ATOM 0 HD1 TYR A 16 0.560 15.407 0.942 1.00 0.00 H new ATOM 0 HD2 TYR A 16 3.824 17.961 -0.050 1.00 0.00 H new ATOM 0 HE1 TYR A 16 0.090 15.079 -1.447 1.00 0.00 H new ATOM 0 HE2 TYR A 16 3.353 17.638 -2.437 1.00 0.00 H new ATOM 0 HH TYR A 16 2.075 16.668 -3.956 1.00 0.00 H new ATOM 174 N ALA A 17 5.109 14.604 1.610 1.00 0.00 N ATOM 175 CA ALA A 17 6.450 14.454 1.058 1.00 0.00 C ATOM 176 C ALA A 17 6.396 14.110 -0.427 1.00 0.00 C ATOM 177 O ALA A 17 5.422 13.530 -0.904 1.00 0.00 O ATOM 178 CB ALA A 17 7.219 13.386 1.821 1.00 0.00 C ATOM 0 H ALA A 17 4.515 13.781 1.506 1.00 0.00 H new ATOM 0 HA ALA A 17 6.969 15.406 1.166 1.00 0.00 H new ATOM 0 HB1 ALA A 17 8.218 13.285 1.398 1.00 0.00 H new ATOM 0 HB2 ALA A 17 7.296 13.673 2.870 1.00 0.00 H new ATOM 0 HB3 ALA A 17 6.694 12.434 1.743 1.00 0.00 H new ATOM 184 N ALA A 18 7.449 14.473 -1.152 1.00 0.00 N ATOM 185 CA ALA A 18 7.522 14.201 -2.582 1.00 0.00 C ATOM 186 C ALA A 18 8.000 12.777 -2.847 1.00 0.00 C ATOM 187 O ALA A 18 7.492 12.098 -3.739 1.00 0.00 O ATOM 188 CB ALA A 18 8.441 15.204 -3.264 1.00 0.00 C ATOM 0 H ALA A 18 8.263 14.956 -0.772 1.00 0.00 H new ATOM 0 HA ALA A 18 6.519 14.303 -2.997 1.00 0.00 H new ATOM 0 HB1 ALA A 18 8.486 14.989 -4.332 1.00 0.00 H new ATOM 0 HB2 ALA A 18 8.055 16.212 -3.113 1.00 0.00 H new ATOM 0 HB3 ALA A 18 9.441 15.130 -2.837 1.00 0.00 H new ATOM 194 N ASP A 19 8.979 12.332 -2.067 1.00 0.00 N ATOM 195 CA ASP A 19 9.526 10.989 -2.218 1.00 0.00 C ATOM 196 C ASP A 19 8.788 9.999 -1.322 1.00 0.00 C ATOM 197 O ASP A 19 9.253 9.668 -0.232 1.00 0.00 O ATOM 198 CB ASP A 19 11.019 10.982 -1.885 1.00 0.00 C ATOM 199 CG ASP A 19 11.830 11.825 -2.848 1.00 0.00 C ATOM 200 OD1 ASP A 19 11.955 13.045 -2.610 1.00 0.00 O ATOM 201 OD2 ASP A 19 12.341 11.265 -3.840 1.00 0.00 O ATOM 0 H ASP A 19 9.410 12.882 -1.324 1.00 0.00 H new ATOM 0 HA ASP A 19 9.392 10.683 -3.256 1.00 0.00 H new ATOM 0 HB2 ASP A 19 11.164 11.354 -0.871 1.00 0.00 H new ATOM 0 HB3 ASP A 19 11.388 9.957 -1.905 1.00 0.00 H new ATOM 206 N GLU A 20 7.635 9.531 -1.789 1.00 0.00 N ATOM 207 CA GLU A 20 6.832 8.580 -1.029 1.00 0.00 C ATOM 208 C GLU A 20 5.932 7.765 -1.954 1.00 0.00 C ATOM 209 O GLU A 20 5.612 8.194 -3.062 1.00 0.00 O ATOM 210 CB GLU A 20 5.983 9.313 0.011 1.00 0.00 C ATOM 211 CG GLU A 20 6.761 9.730 1.248 1.00 0.00 C ATOM 212 CD GLU A 20 7.413 8.555 1.951 1.00 0.00 C ATOM 213 OE1 GLU A 20 6.789 7.475 2.002 1.00 0.00 O ATOM 214 OE2 GLU A 20 8.546 8.716 2.450 1.00 0.00 O ATOM 0 H GLU A 20 7.236 9.795 -2.690 1.00 0.00 H new ATOM 0 HA GLU A 20 7.511 7.897 -0.518 1.00 0.00 H new ATOM 0 HB2 GLU A 20 5.546 10.199 -0.449 1.00 0.00 H new ATOM 0 HB3 GLU A 20 5.156 8.669 0.312 1.00 0.00 H new ATOM 0 HG2 GLU A 20 7.528 10.450 0.964 1.00 0.00 H new ATOM 0 HG3 GLU A 20 6.089 10.236 1.941 1.00 0.00 H new ATOM 221 N PHE A 21 5.529 6.587 -1.490 1.00 0.00 N ATOM 222 CA PHE A 21 4.668 5.711 -2.275 1.00 0.00 C ATOM 223 C PHE A 21 3.379 5.396 -1.520 1.00 0.00 C ATOM 224 O PHE A 21 3.377 4.605 -0.577 1.00 0.00 O ATOM 225 CB PHE A 21 5.401 4.412 -2.617 1.00 0.00 C ATOM 226 CG PHE A 21 4.487 3.232 -2.777 1.00 0.00 C ATOM 227 CD1 PHE A 21 3.586 3.173 -3.827 1.00 0.00 C ATOM 228 CD2 PHE A 21 4.529 2.180 -1.875 1.00 0.00 C ATOM 229 CE1 PHE A 21 2.744 2.087 -3.977 1.00 0.00 C ATOM 230 CE2 PHE A 21 3.689 1.092 -2.020 1.00 0.00 C ATOM 231 CZ PHE A 21 2.795 1.046 -3.072 1.00 0.00 C ATOM 0 H PHE A 21 5.785 6.217 -0.574 1.00 0.00 H new ATOM 0 HA PHE A 21 4.411 6.229 -3.199 1.00 0.00 H new ATOM 0 HB2 PHE A 21 5.963 4.554 -3.540 1.00 0.00 H new ATOM 0 HB3 PHE A 21 6.126 4.196 -1.832 1.00 0.00 H new ATOM 0 HD1 PHE A 21 3.541 3.985 -4.537 1.00 0.00 H new ATOM 0 HD2 PHE A 21 5.226 2.211 -1.050 1.00 0.00 H new ATOM 0 HE1 PHE A 21 2.047 2.053 -4.801 1.00 0.00 H new ATOM 0 HE2 PHE A 21 3.732 0.278 -1.311 1.00 0.00 H new ATOM 0 HZ PHE A 21 2.137 0.197 -3.186 1.00 0.00 H new ATOM 241 N TRP A 22 2.286 6.022 -1.942 1.00 0.00 N ATOM 242 CA TRP A 22 0.991 5.810 -1.306 1.00 0.00 C ATOM 243 C TRP A 22 0.277 4.608 -1.913 1.00 0.00 C ATOM 244 O TRP A 22 0.461 4.294 -3.089 1.00 0.00 O ATOM 245 CB TRP A 22 0.121 7.060 -1.445 1.00 0.00 C ATOM 246 CG TRP A 22 0.731 8.281 -0.826 1.00 0.00 C ATOM 247 CD1 TRP A 22 1.769 9.018 -1.319 1.00 0.00 C ATOM 248 CD2 TRP A 22 0.341 8.905 0.402 1.00 0.00 C ATOM 249 NE1 TRP A 22 2.049 10.062 -0.471 1.00 0.00 N ATOM 250 CE2 TRP A 22 1.186 10.016 0.592 1.00 0.00 C ATOM 251 CE3 TRP A 22 -0.641 8.635 1.359 1.00 0.00 C ATOM 252 CZ2 TRP A 22 1.077 10.853 1.699 1.00 0.00 C ATOM 253 CZ3 TRP A 22 -0.747 9.466 2.458 1.00 0.00 C ATOM 254 CH2 TRP A 22 0.107 10.565 2.620 1.00 0.00 C ATOM 0 H TRP A 22 2.271 6.680 -2.721 1.00 0.00 H new ATOM 0 HA TRP A 22 1.162 5.611 -0.248 1.00 0.00 H new ATOM 0 HB2 TRP A 22 -0.062 7.251 -2.502 1.00 0.00 H new ATOM 0 HB3 TRP A 22 -0.848 6.873 -0.982 1.00 0.00 H new ATOM 0 HD1 TRP A 22 2.293 8.811 -2.240 1.00 0.00 H new ATOM 0 HE1 TRP A 22 2.781 10.759 -0.610 1.00 0.00 H new ATOM 0 HE3 TRP A 22 -1.305 7.792 1.242 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 1.735 11.700 1.826 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 -1.501 9.265 3.205 1.00 0.00 H new ATOM 0 HH2 TRP A 22 -0.003 11.197 3.489 1.00 0.00 H new ATOM 265 N ILE A 23 -0.539 3.939 -1.105 1.00 0.00 N ATOM 266 CA ILE A 23 -1.281 2.772 -1.565 1.00 0.00 C ATOM 267 C ILE A 23 -2.742 3.119 -1.829 1.00 0.00 C ATOM 268 O ILE A 23 -3.299 4.023 -1.204 1.00 0.00 O ATOM 269 CB ILE A 23 -1.216 1.624 -0.541 1.00 0.00 C ATOM 270 CG1 ILE A 23 -2.198 1.876 0.605 1.00 0.00 C ATOM 271 CG2 ILE A 23 0.201 1.470 -0.007 1.00 0.00 C ATOM 272 CD1 ILE A 23 -3.591 1.352 0.333 1.00 0.00 C ATOM 0 H ILE A 23 -0.703 4.185 -0.129 1.00 0.00 H new ATOM 0 HA ILE A 23 -0.813 2.447 -2.494 1.00 0.00 H new ATOM 0 HB ILE A 23 -1.499 0.697 -1.039 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -1.813 1.409 1.512 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -2.253 2.948 0.797 1.00 0.00 H new ATOM 0 HG21 ILE A 23 0.231 0.655 0.716 1.00 0.00 H new ATOM 0 HG22 ILE A 23 0.879 1.249 -0.832 1.00 0.00 H new ATOM 0 HG23 ILE A 23 0.510 2.396 0.478 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -4.233 1.565 1.187 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -3.995 1.837 -0.555 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -3.549 0.275 0.171 1.00 0.00 H new ATOM 284 N CYS A 24 -3.358 2.395 -2.757 1.00 0.00 N ATOM 285 CA CYS A 24 -4.756 2.626 -3.105 1.00 0.00 C ATOM 286 C CYS A 24 -5.630 1.466 -2.639 1.00 0.00 C ATOM 287 O CYS A 24 -5.279 0.299 -2.819 1.00 0.00 O ATOM 288 CB CYS A 24 -4.903 2.818 -4.615 1.00 0.00 C ATOM 289 SG CYS A 24 -6.605 3.086 -5.162 1.00 0.00 S ATOM 0 H CYS A 24 -2.912 1.643 -3.282 1.00 0.00 H new ATOM 0 HA CYS A 24 -5.086 3.533 -2.598 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -4.295 3.669 -4.923 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -4.503 1.940 -5.123 1.00 0.00 H new ATOM 0 HG CYS A 24 -6.627 3.240 -6.453 1.00 0.00 H new ATOM 295 N CYS A 25 -6.769 1.794 -2.040 1.00 0.00 N ATOM 296 CA CYS A 25 -7.694 0.780 -1.546 1.00 0.00 C ATOM 297 C CYS A 25 -9.052 0.904 -2.230 1.00 0.00 C ATOM 298 O CYS A 25 -9.703 1.947 -2.156 1.00 0.00 O ATOM 299 CB CYS A 25 -7.860 0.906 -0.030 1.00 0.00 C ATOM 300 SG CYS A 25 -8.861 -0.418 0.720 1.00 0.00 S ATOM 0 H CYS A 25 -7.075 2.755 -1.884 1.00 0.00 H new ATOM 0 HA CYS A 25 -7.278 -0.200 -1.778 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -6.874 0.908 0.434 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -8.321 1.868 0.196 1.00 0.00 H new ATOM 0 HG CYS A 25 -9.067 -0.148 1.975 1.00 0.00 H new ATOM 305 N ASP A 26 -9.474 -0.167 -2.893 1.00 0.00 N ATOM 306 CA ASP A 26 -10.756 -0.179 -3.589 1.00 0.00 C ATOM 307 C ASP A 26 -11.893 -0.512 -2.627 1.00 0.00 C ATOM 308 O ASP A 26 -12.871 -1.157 -3.006 1.00 0.00 O ATOM 309 CB ASP A 26 -10.728 -1.192 -4.735 1.00 0.00 C ATOM 310 CG ASP A 26 -11.997 -1.163 -5.564 1.00 0.00 C ATOM 311 OD1 ASP A 26 -12.182 -0.196 -6.333 1.00 0.00 O ATOM 312 OD2 ASP A 26 -12.805 -2.107 -5.444 1.00 0.00 O ATOM 0 H ASP A 26 -8.948 -1.038 -2.963 1.00 0.00 H new ATOM 0 HA ASP A 26 -10.930 0.816 -3.998 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -9.873 -0.985 -5.378 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -10.586 -2.193 -4.328 1.00 0.00 H new ATOM 317 N LEU A 27 -11.757 -0.067 -1.383 1.00 0.00 N ATOM 318 CA LEU A 27 -12.772 -0.318 -0.366 1.00 0.00 C ATOM 319 C LEU A 27 -13.067 0.947 0.433 1.00 0.00 C ATOM 320 O LEU A 27 -14.218 1.369 0.546 1.00 0.00 O ATOM 321 CB LEU A 27 -12.315 -1.434 0.575 1.00 0.00 C ATOM 322 CG LEU A 27 -12.374 -2.854 0.010 1.00 0.00 C ATOM 323 CD1 LEU A 27 -11.145 -3.646 0.429 1.00 0.00 C ATOM 324 CD2 LEU A 27 -13.645 -3.557 0.464 1.00 0.00 C ATOM 0 H LEU A 27 -10.954 0.469 -1.054 1.00 0.00 H new ATOM 0 HA LEU A 27 -13.687 -0.629 -0.871 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -11.289 -1.228 0.879 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -12.928 -1.397 1.475 1.00 0.00 H new ATOM 0 HG LEU A 27 -12.387 -2.791 -1.078 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -11.204 -4.654 0.018 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -10.249 -3.153 0.053 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -11.100 -3.700 1.517 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -13.670 -4.566 0.052 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -13.663 -3.609 1.553 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -14.514 -3.001 0.113 1.00 0.00 H new ATOM 336 N CYS A 28 -12.018 1.550 0.984 1.00 0.00 N ATOM 337 CA CYS A 28 -12.163 2.768 1.772 1.00 0.00 C ATOM 338 C CYS A 28 -11.798 3.997 0.944 1.00 0.00 C ATOM 339 O CYS A 28 -12.322 5.088 1.171 1.00 0.00 O ATOM 340 CB CYS A 28 -11.281 2.701 3.020 1.00 0.00 C ATOM 341 SG CYS A 28 -11.116 1.029 3.724 1.00 0.00 S ATOM 0 H CYS A 28 -11.058 1.215 0.899 1.00 0.00 H new ATOM 0 HA CYS A 28 -13.206 2.852 2.077 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -10.289 3.079 2.772 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -11.694 3.365 3.780 1.00 0.00 H new ATOM 0 HG CYS A 28 -12.083 0.277 3.288 1.00 0.00 H new ATOM 346 N GLU A 29 -10.898 3.812 -0.016 1.00 0.00 N ATOM 347 CA GLU A 29 -10.463 4.905 -0.877 1.00 0.00 C ATOM 348 C GLU A 29 -9.649 5.927 -0.089 1.00 0.00 C ATOM 349 O GLU A 29 -9.834 7.134 -0.241 1.00 0.00 O ATOM 350 CB GLU A 29 -11.672 5.588 -1.521 1.00 0.00 C ATOM 351 CG GLU A 29 -12.623 4.621 -2.206 1.00 0.00 C ATOM 352 CD GLU A 29 -11.950 3.817 -3.301 1.00 0.00 C ATOM 353 OE1 GLU A 29 -10.882 4.250 -3.782 1.00 0.00 O ATOM 354 OE2 GLU A 29 -12.491 2.757 -3.678 1.00 0.00 O ATOM 0 H GLU A 29 -10.456 2.915 -0.217 1.00 0.00 H new ATOM 0 HA GLU A 29 -9.830 4.487 -1.660 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -12.217 6.140 -0.756 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -11.321 6.317 -2.251 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -13.039 3.940 -1.464 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -13.458 5.178 -2.631 1.00 0.00 H new ATOM 361 N MET A 30 -8.747 5.434 0.753 1.00 0.00 N ATOM 362 CA MET A 30 -7.903 6.303 1.565 1.00 0.00 C ATOM 363 C MET A 30 -6.497 6.397 0.980 1.00 0.00 C ATOM 364 O MET A 30 -6.218 5.836 -0.080 1.00 0.00 O ATOM 365 CB MET A 30 -7.836 5.787 3.003 1.00 0.00 C ATOM 366 CG MET A 30 -9.087 6.083 3.814 1.00 0.00 C ATOM 367 SD MET A 30 -9.253 7.832 4.221 1.00 0.00 S ATOM 368 CE MET A 30 -7.956 8.019 5.443 1.00 0.00 C ATOM 0 H MET A 30 -8.582 4.437 0.891 1.00 0.00 H new ATOM 0 HA MET A 30 -8.345 7.299 1.565 1.00 0.00 H new ATOM 0 HB2 MET A 30 -7.670 4.710 2.986 1.00 0.00 H new ATOM 0 HB3 MET A 30 -6.976 6.234 3.501 1.00 0.00 H new ATOM 0 HG2 MET A 30 -9.964 5.760 3.253 1.00 0.00 H new ATOM 0 HG3 MET A 30 -9.065 5.500 4.735 1.00 0.00 H new ATOM 0 HE1 MET A 30 -8.116 8.938 6.006 1.00 0.00 H new ATOM 0 HE2 MET A 30 -7.973 7.168 6.124 1.00 0.00 H new ATOM 0 HE3 MET A 30 -6.989 8.064 4.943 1.00 0.00 H new ATOM 378 N TRP A 31 -5.618 7.109 1.676 1.00 0.00 N ATOM 379 CA TRP A 31 -4.242 7.276 1.224 1.00 0.00 C ATOM 380 C TRP A 31 -3.258 6.809 2.292 1.00 0.00 C ATOM 381 O TRP A 31 -2.900 7.567 3.193 1.00 0.00 O ATOM 382 CB TRP A 31 -3.973 8.739 0.871 1.00 0.00 C ATOM 383 CG TRP A 31 -4.854 9.257 -0.226 1.00 0.00 C ATOM 384 CD1 TRP A 31 -6.072 9.859 -0.084 1.00 0.00 C ATOM 385 CD2 TRP A 31 -4.586 9.215 -1.632 1.00 0.00 C ATOM 386 NE1 TRP A 31 -6.577 10.194 -1.317 1.00 0.00 N ATOM 387 CE2 TRP A 31 -5.684 9.811 -2.283 1.00 0.00 C ATOM 388 CE3 TRP A 31 -3.525 8.735 -2.404 1.00 0.00 C ATOM 389 CZ2 TRP A 31 -5.749 9.937 -3.668 1.00 0.00 C ATOM 390 CZ3 TRP A 31 -3.591 8.861 -3.778 1.00 0.00 C ATOM 391 CH2 TRP A 31 -4.696 9.458 -4.399 1.00 0.00 C ATOM 0 H TRP A 31 -5.834 7.580 2.555 1.00 0.00 H new ATOM 0 HA TRP A 31 -4.102 6.663 0.334 1.00 0.00 H new ATOM 0 HB2 TRP A 31 -4.115 9.352 1.761 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -2.930 8.847 0.572 1.00 0.00 H new ATOM 0 HD1 TRP A 31 -6.565 10.044 0.859 1.00 0.00 H new ATOM 0 HE1 TRP A 31 -7.472 10.653 -1.486 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -2.669 8.274 -1.935 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -6.600 10.396 -4.148 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -2.777 8.493 -4.384 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -4.717 9.542 -5.476 1.00 0.00 H new ATOM 402 N PHE A 32 -2.825 5.558 2.185 1.00 0.00 N ATOM 403 CA PHE A 32 -1.883 4.990 3.143 1.00 0.00 C ATOM 404 C PHE A 32 -0.494 4.856 2.525 1.00 0.00 C ATOM 405 O PHE A 32 -0.299 5.133 1.341 1.00 0.00 O ATOM 406 CB PHE A 32 -2.374 3.623 3.624 1.00 0.00 C ATOM 407 CG PHE A 32 -3.822 3.612 4.020 1.00 0.00 C ATOM 408 CD1 PHE A 32 -4.334 4.592 4.855 1.00 0.00 C ATOM 409 CD2 PHE A 32 -4.673 2.620 3.558 1.00 0.00 C ATOM 410 CE1 PHE A 32 -5.667 4.585 5.221 1.00 0.00 C ATOM 411 CE2 PHE A 32 -6.006 2.608 3.920 1.00 0.00 C ATOM 412 CZ PHE A 32 -6.504 3.591 4.753 1.00 0.00 C ATOM 0 H PHE A 32 -3.111 4.917 1.445 1.00 0.00 H new ATOM 0 HA PHE A 32 -1.818 5.666 3.996 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -2.216 2.890 2.833 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -1.770 3.308 4.475 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -3.684 5.371 5.224 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -4.289 1.848 2.908 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -6.053 5.355 5.872 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -6.659 1.830 3.552 1.00 0.00 H new ATOM 0 HZ PHE A 32 -7.546 3.582 5.038 1.00 0.00 H new ATOM 422 N HIS A 33 0.469 4.428 3.336 1.00 0.00 N ATOM 423 CA HIS A 33 1.840 4.257 2.870 1.00 0.00 C ATOM 424 C HIS A 33 2.160 2.781 2.652 1.00 0.00 C ATOM 425 O HIS A 33 1.824 1.934 3.479 1.00 0.00 O ATOM 426 CB HIS A 33 2.822 4.860 3.875 1.00 0.00 C ATOM 427 CG HIS A 33 2.665 6.339 4.052 1.00 0.00 C ATOM 428 ND1 HIS A 33 2.718 6.959 5.283 1.00 0.00 N ATOM 429 CD2 HIS A 33 2.457 7.322 3.145 1.00 0.00 C ATOM 430 CE1 HIS A 33 2.547 8.260 5.125 1.00 0.00 C ATOM 431 NE2 HIS A 33 2.388 8.506 3.837 1.00 0.00 N ATOM 0 H HIS A 33 0.325 4.194 4.318 1.00 0.00 H new ATOM 0 HA HIS A 33 1.941 4.777 1.918 1.00 0.00 H new ATOM 0 HB2 HIS A 33 2.688 4.371 4.840 1.00 0.00 H new ATOM 0 HB3 HIS A 33 3.840 4.647 3.548 1.00 0.00 H new ATOM 0 HD2 HIS A 33 2.363 7.198 2.076 1.00 0.00 H new ATOM 0 HE1 HIS A 33 2.539 8.997 5.915 1.00 0.00 H new ATOM 0 HE2 HIS A 33 2.238 9.426 3.423 1.00 0.00 H new ATOM 439 N GLY A 34 2.809 2.480 1.531 1.00 0.00 N ATOM 440 CA GLY A 34 3.162 1.106 1.225 1.00 0.00 C ATOM 441 C GLY A 34 3.610 0.335 2.450 1.00 0.00 C ATOM 442 O GLY A 34 2.966 -0.633 2.855 1.00 0.00 O ATOM 0 H GLY A 34 3.096 3.163 0.830 1.00 0.00 H new ATOM 0 HA2 GLY A 34 2.303 0.605 0.778 1.00 0.00 H new ATOM 0 HA3 GLY A 34 3.959 1.096 0.482 1.00 0.00 H new ATOM 446 N LYS A 35 4.720 0.763 3.043 1.00 0.00 N ATOM 447 CA LYS A 35 5.256 0.107 4.230 1.00 0.00 C ATOM 448 C LYS A 35 4.198 0.014 5.325 1.00 0.00 C ATOM 449 O LYS A 35 4.083 -1.005 6.007 1.00 0.00 O ATOM 450 CB LYS A 35 6.478 0.867 4.750 1.00 0.00 C ATOM 451 CG LYS A 35 6.127 2.046 5.642 1.00 0.00 C ATOM 452 CD LYS A 35 5.568 3.207 4.836 1.00 0.00 C ATOM 453 CE LYS A 35 6.680 4.049 4.228 1.00 0.00 C ATOM 454 NZ LYS A 35 7.028 3.597 2.852 1.00 0.00 N ATOM 0 H LYS A 35 5.266 1.562 2.720 1.00 0.00 H new ATOM 0 HA LYS A 35 5.556 -0.903 3.952 1.00 0.00 H new ATOM 0 HB2 LYS A 35 7.114 0.178 5.306 1.00 0.00 H new ATOM 0 HB3 LYS A 35 7.061 1.225 3.901 1.00 0.00 H new ATOM 0 HG2 LYS A 35 5.396 1.734 6.388 1.00 0.00 H new ATOM 0 HG3 LYS A 35 7.016 2.372 6.183 1.00 0.00 H new ATOM 0 HD2 LYS A 35 4.924 2.825 4.044 1.00 0.00 H new ATOM 0 HD3 LYS A 35 4.947 3.831 5.478 1.00 0.00 H new ATOM 0 HE2 LYS A 35 6.371 5.094 4.200 1.00 0.00 H new ATOM 0 HE3 LYS A 35 7.565 3.996 4.863 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 7.380 4.405 2.300 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 7.765 2.865 2.903 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 6.182 3.205 2.391 1.00 0.00 H new ATOM 468 N CYS A 36 3.425 1.083 5.487 1.00 0.00 N ATOM 469 CA CYS A 36 2.375 1.122 6.498 1.00 0.00 C ATOM 470 C CYS A 36 1.366 -0.002 6.278 1.00 0.00 C ATOM 471 O CYS A 36 1.019 -0.729 7.208 1.00 0.00 O ATOM 472 CB CYS A 36 1.662 2.475 6.470 1.00 0.00 C ATOM 473 SG CYS A 36 2.493 3.774 7.441 1.00 0.00 S ATOM 0 H CYS A 36 3.506 1.934 4.931 1.00 0.00 H new ATOM 0 HA CYS A 36 2.839 0.983 7.474 1.00 0.00 H new ATOM 0 HB2 CYS A 36 1.577 2.808 5.435 1.00 0.00 H new ATOM 0 HB3 CYS A 36 0.648 2.347 6.848 1.00 0.00 H new ATOM 0 HG CYS A 36 1.943 4.924 7.187 1.00 0.00 H new ATOM 478 N VAL A 37 0.900 -0.137 5.041 1.00 0.00 N ATOM 479 CA VAL A 37 -0.068 -1.172 4.698 1.00 0.00 C ATOM 480 C VAL A 37 0.615 -2.522 4.510 1.00 0.00 C ATOM 481 O VAL A 37 0.010 -3.473 4.015 1.00 0.00 O ATOM 482 CB VAL A 37 -0.839 -0.816 3.413 1.00 0.00 C ATOM 483 CG1 VAL A 37 0.031 -1.048 2.186 1.00 0.00 C ATOM 484 CG2 VAL A 37 -2.125 -1.623 3.323 1.00 0.00 C ATOM 0 H VAL A 37 1.177 0.457 4.260 1.00 0.00 H new ATOM 0 HA VAL A 37 -0.771 -1.236 5.529 1.00 0.00 H new ATOM 0 HB VAL A 37 -1.101 0.241 3.449 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -0.531 -0.791 1.288 1.00 0.00 H new ATOM 0 HG12 VAL A 37 0.922 -0.423 2.248 1.00 0.00 H new ATOM 0 HG13 VAL A 37 0.326 -2.096 2.142 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -2.657 -1.359 2.409 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -1.887 -2.687 3.310 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -2.754 -1.403 4.186 1.00 0.00 H new ATOM 494 N LYS A 38 1.879 -2.600 4.911 1.00 0.00 N ATOM 495 CA LYS A 38 2.646 -3.834 4.789 1.00 0.00 C ATOM 496 C LYS A 38 2.781 -4.250 3.328 1.00 0.00 C ATOM 497 O LYS A 38 2.560 -5.410 2.980 1.00 0.00 O ATOM 498 CB LYS A 38 1.978 -4.955 5.589 1.00 0.00 C ATOM 499 CG LYS A 38 1.969 -4.710 7.088 1.00 0.00 C ATOM 500 CD LYS A 38 1.468 -5.926 7.849 1.00 0.00 C ATOM 501 CE LYS A 38 -0.047 -5.909 7.990 1.00 0.00 C ATOM 502 NZ LYS A 38 -0.573 -7.217 8.469 1.00 0.00 N ATOM 0 H LYS A 38 2.394 -1.823 5.324 1.00 0.00 H new ATOM 0 HA LYS A 38 3.643 -3.653 5.190 1.00 0.00 H new ATOM 0 HB2 LYS A 38 0.951 -5.075 5.243 1.00 0.00 H new ATOM 0 HB3 LYS A 38 2.495 -5.893 5.386 1.00 0.00 H new ATOM 0 HG2 LYS A 38 2.976 -4.460 7.423 1.00 0.00 H new ATOM 0 HG3 LYS A 38 1.336 -3.852 7.314 1.00 0.00 H new ATOM 0 HD2 LYS A 38 1.776 -6.834 7.330 1.00 0.00 H new ATOM 0 HD3 LYS A 38 1.926 -5.952 8.838 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -0.338 -5.123 8.687 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -0.499 -5.666 7.028 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -1.608 -7.165 8.552 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -0.317 -7.963 7.791 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -0.162 -7.437 9.398 1.00 0.00 H new ATOM 516 N ILE A 39 3.146 -3.296 2.477 1.00 0.00 N ATOM 517 CA ILE A 39 3.312 -3.564 1.055 1.00 0.00 C ATOM 518 C ILE A 39 4.507 -2.805 0.488 1.00 0.00 C ATOM 519 O ILE A 39 4.570 -1.578 0.563 1.00 0.00 O ATOM 520 CB ILE A 39 2.051 -3.182 0.258 1.00 0.00 C ATOM 521 CG1 ILE A 39 0.941 -4.209 0.494 1.00 0.00 C ATOM 522 CG2 ILE A 39 2.373 -3.073 -1.225 1.00 0.00 C ATOM 523 CD1 ILE A 39 -0.408 -3.773 -0.033 1.00 0.00 C ATOM 0 H ILE A 39 3.332 -2.331 2.749 1.00 0.00 H new ATOM 0 HA ILE A 39 3.484 -4.636 0.955 1.00 0.00 H new ATOM 0 HB ILE A 39 1.701 -2.210 0.605 1.00 0.00 H new ATOM 0 HG12 ILE A 39 1.221 -5.150 0.019 1.00 0.00 H new ATOM 0 HG13 ILE A 39 0.859 -4.404 1.563 1.00 0.00 H new ATOM 0 HG21 ILE A 39 1.471 -2.802 -1.774 1.00 0.00 H new ATOM 0 HG22 ILE A 39 3.134 -2.307 -1.377 1.00 0.00 H new ATOM 0 HG23 ILE A 39 2.745 -4.031 -1.588 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -1.146 -4.549 0.169 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -0.710 -2.849 0.460 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -0.342 -3.606 -1.108 1.00 0.00 H new ATOM 535 N THR A 40 5.455 -3.544 -0.082 1.00 0.00 N ATOM 536 CA THR A 40 6.648 -2.941 -0.662 1.00 0.00 C ATOM 537 C THR A 40 6.297 -2.084 -1.873 1.00 0.00 C ATOM 538 O THR A 40 5.299 -2.312 -2.557 1.00 0.00 O ATOM 539 CB THR A 40 7.670 -4.013 -1.084 1.00 0.00 C ATOM 540 OG1 THR A 40 7.040 -4.987 -1.924 1.00 0.00 O ATOM 541 CG2 THR A 40 8.270 -4.699 0.134 1.00 0.00 C ATOM 0 H THR A 40 5.419 -4.561 -0.154 1.00 0.00 H new ATOM 0 HA THR A 40 7.091 -2.311 0.109 1.00 0.00 H new ATOM 0 HB THR A 40 8.471 -3.521 -1.636 1.00 0.00 H new ATOM 0 HG1 THR A 40 7.722 -5.570 -2.318 1.00 0.00 H new ATOM 0 HG21 THR A 40 8.989 -5.452 -0.190 1.00 0.00 H new ATOM 0 HG22 THR A 40 8.774 -3.960 0.756 1.00 0.00 H new ATOM 0 HG23 THR A 40 7.477 -5.178 0.709 1.00 0.00 H new ATOM 549 N PRO A 41 7.137 -1.075 -2.148 1.00 0.00 N ATOM 550 CA PRO A 41 6.937 -0.164 -3.279 1.00 0.00 C ATOM 551 C PRO A 41 7.165 -0.848 -4.622 1.00 0.00 C ATOM 552 O PRO A 41 6.854 -0.292 -5.674 1.00 0.00 O ATOM 553 CB PRO A 41 7.987 0.925 -3.048 1.00 0.00 C ATOM 554 CG PRO A 41 9.051 0.261 -2.243 1.00 0.00 C ATOM 555 CD PRO A 41 8.346 -0.745 -1.375 1.00 0.00 C ATOM 0 HA PRO A 41 5.915 0.213 -3.323 1.00 0.00 H new ATOM 0 HB2 PRO A 41 8.381 1.301 -3.992 1.00 0.00 H new ATOM 0 HB3 PRO A 41 7.563 1.778 -2.517 1.00 0.00 H new ATOM 0 HG2 PRO A 41 9.783 -0.225 -2.888 1.00 0.00 H new ATOM 0 HG3 PRO A 41 9.593 0.987 -1.637 1.00 0.00 H new ATOM 0 HD2 PRO A 41 8.963 -1.626 -1.199 1.00 0.00 H new ATOM 0 HD3 PRO A 41 8.098 -0.329 -0.399 1.00 0.00 H new ATOM 563 N ALA A 42 7.711 -2.059 -4.578 1.00 0.00 N ATOM 564 CA ALA A 42 7.979 -2.821 -5.792 1.00 0.00 C ATOM 565 C ALA A 42 6.848 -3.800 -6.087 1.00 0.00 C ATOM 566 O ALA A 42 6.320 -3.837 -7.198 1.00 0.00 O ATOM 567 CB ALA A 42 9.302 -3.562 -5.669 1.00 0.00 C ATOM 0 H ALA A 42 7.976 -2.533 -3.715 1.00 0.00 H new ATOM 0 HA ALA A 42 8.044 -2.120 -6.624 1.00 0.00 H new ATOM 0 HB1 ALA A 42 9.489 -4.127 -6.582 1.00 0.00 H new ATOM 0 HB2 ALA A 42 10.108 -2.845 -5.514 1.00 0.00 H new ATOM 0 HB3 ALA A 42 9.258 -4.247 -4.822 1.00 0.00 H new ATOM 573 N ARG A 43 6.481 -4.592 -5.084 1.00 0.00 N ATOM 574 CA ARG A 43 5.413 -5.573 -5.238 1.00 0.00 C ATOM 575 C ARG A 43 4.133 -4.910 -5.735 1.00 0.00 C ATOM 576 O ARG A 43 3.405 -5.476 -6.550 1.00 0.00 O ATOM 577 CB ARG A 43 5.150 -6.283 -3.908 1.00 0.00 C ATOM 578 CG ARG A 43 3.881 -7.120 -3.906 1.00 0.00 C ATOM 579 CD ARG A 43 3.813 -8.025 -2.687 1.00 0.00 C ATOM 580 NE ARG A 43 4.969 -8.914 -2.600 1.00 0.00 N ATOM 581 CZ ARG A 43 6.101 -8.588 -1.985 1.00 0.00 C ATOM 582 NH1 ARG A 43 6.228 -7.402 -1.406 1.00 0.00 N ATOM 583 NH2 ARG A 43 7.109 -9.451 -1.948 1.00 0.00 N ATOM 0 H ARG A 43 6.907 -4.573 -4.157 1.00 0.00 H new ATOM 0 HA ARG A 43 5.731 -6.307 -5.978 1.00 0.00 H new ATOM 0 HB2 ARG A 43 5.999 -6.925 -3.674 1.00 0.00 H new ATOM 0 HB3 ARG A 43 5.085 -5.538 -3.115 1.00 0.00 H new ATOM 0 HG2 ARG A 43 3.011 -6.464 -3.922 1.00 0.00 H new ATOM 0 HG3 ARG A 43 3.841 -7.725 -4.812 1.00 0.00 H new ATOM 0 HD2 ARG A 43 3.756 -7.415 -1.785 1.00 0.00 H new ATOM 0 HD3 ARG A 43 2.900 -8.620 -2.728 1.00 0.00 H new ATOM 0 HE ARG A 43 4.904 -9.834 -3.035 1.00 0.00 H new ATOM 0 HH11 ARG A 43 5.455 -6.737 -1.432 1.00 0.00 H new ATOM 0 HH12 ARG A 43 7.098 -7.155 -0.935 1.00 0.00 H new ATOM 0 HH21 ARG A 43 7.015 -10.365 -2.392 1.00 0.00 H new ATOM 0 HH22 ARG A 43 7.978 -9.200 -1.476 1.00 0.00 H new ATOM 597 N ALA A 44 3.864 -3.707 -5.238 1.00 0.00 N ATOM 598 CA ALA A 44 2.672 -2.966 -5.633 1.00 0.00 C ATOM 599 C ALA A 44 2.353 -3.185 -7.108 1.00 0.00 C ATOM 600 O ALA A 44 1.189 -3.311 -7.488 1.00 0.00 O ATOM 601 CB ALA A 44 2.854 -1.483 -5.346 1.00 0.00 C ATOM 0 H ALA A 44 4.455 -3.225 -4.561 1.00 0.00 H new ATOM 0 HA ALA A 44 1.832 -3.339 -5.047 1.00 0.00 H new ATOM 0 HB1 ALA A 44 1.957 -0.942 -5.646 1.00 0.00 H new ATOM 0 HB2 ALA A 44 3.027 -1.337 -4.280 1.00 0.00 H new ATOM 0 HB3 ALA A 44 3.709 -1.106 -5.907 1.00 0.00 H new ATOM 607 N GLU A 45 3.394 -3.230 -7.934 1.00 0.00 N ATOM 608 CA GLU A 45 3.222 -3.433 -9.368 1.00 0.00 C ATOM 609 C GLU A 45 2.287 -4.607 -9.643 1.00 0.00 C ATOM 610 O GLU A 45 1.367 -4.505 -10.456 1.00 0.00 O ATOM 611 CB GLU A 45 4.577 -3.678 -10.036 1.00 0.00 C ATOM 612 CG GLU A 45 5.533 -2.503 -9.924 1.00 0.00 C ATOM 613 CD GLU A 45 6.483 -2.409 -11.102 1.00 0.00 C ATOM 614 OE1 GLU A 45 6.000 -2.384 -12.253 1.00 0.00 O ATOM 615 OE2 GLU A 45 7.709 -2.360 -10.872 1.00 0.00 O ATOM 0 H GLU A 45 4.364 -3.129 -7.635 1.00 0.00 H new ATOM 0 HA GLU A 45 2.776 -2.531 -9.786 1.00 0.00 H new ATOM 0 HB2 GLU A 45 5.040 -4.556 -9.587 1.00 0.00 H new ATOM 0 HB3 GLU A 45 4.417 -3.906 -11.090 1.00 0.00 H new ATOM 0 HG2 GLU A 45 4.960 -1.579 -9.850 1.00 0.00 H new ATOM 0 HG3 GLU A 45 6.110 -2.595 -9.004 1.00 0.00 H new ATOM 622 N HIS A 46 2.529 -5.722 -8.960 1.00 0.00 N ATOM 623 CA HIS A 46 1.709 -6.916 -9.131 1.00 0.00 C ATOM 624 C HIS A 46 0.331 -6.723 -8.503 1.00 0.00 C ATOM 625 O HIS A 46 -0.679 -7.164 -9.053 1.00 0.00 O ATOM 626 CB HIS A 46 2.400 -8.128 -8.507 1.00 0.00 C ATOM 627 CG HIS A 46 3.743 -8.423 -9.101 1.00 0.00 C ATOM 628 ND1 HIS A 46 4.228 -9.703 -9.269 1.00 0.00 N ATOM 629 CD2 HIS A 46 4.705 -7.594 -9.570 1.00 0.00 C ATOM 630 CE1 HIS A 46 5.430 -9.649 -9.813 1.00 0.00 C ATOM 631 NE2 HIS A 46 5.743 -8.380 -10.007 1.00 0.00 N ATOM 0 H HIS A 46 3.286 -5.823 -8.284 1.00 0.00 H new ATOM 0 HA HIS A 46 1.582 -7.089 -10.200 1.00 0.00 H new ATOM 0 HB2 HIS A 46 2.515 -7.959 -7.436 1.00 0.00 H new ATOM 0 HB3 HIS A 46 1.760 -9.002 -8.625 1.00 0.00 H new ATOM 0 HD2 HIS A 46 4.664 -6.515 -9.596 1.00 0.00 H new ATOM 0 HE1 HIS A 46 6.052 -10.498 -10.058 1.00 0.00 H new ATOM 0 HE2 HIS A 46 6.614 -8.040 -10.415 1.00 0.00 H new ATOM 640 N ILE A 47 0.299 -6.062 -7.351 1.00 0.00 N ATOM 641 CA ILE A 47 -0.955 -5.811 -6.650 1.00 0.00 C ATOM 642 C ILE A 47 -1.865 -4.896 -7.463 1.00 0.00 C ATOM 643 O ILE A 47 -1.396 -4.007 -8.174 1.00 0.00 O ATOM 644 CB ILE A 47 -0.710 -5.176 -5.269 1.00 0.00 C ATOM 645 CG1 ILE A 47 0.118 -6.117 -4.391 1.00 0.00 C ATOM 646 CG2 ILE A 47 -2.033 -4.843 -4.597 1.00 0.00 C ATOM 647 CD1 ILE A 47 0.528 -5.506 -3.069 1.00 0.00 C ATOM 0 H ILE A 47 1.126 -5.691 -6.883 1.00 0.00 H new ATOM 0 HA ILE A 47 -1.441 -6.777 -6.516 1.00 0.00 H new ATOM 0 HB ILE A 47 -0.151 -4.250 -5.405 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -0.457 -7.023 -4.200 1.00 0.00 H new ATOM 0 HG13 ILE A 47 1.013 -6.416 -4.937 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -1.843 -4.395 -3.622 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -2.589 -4.140 -5.217 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -2.616 -5.755 -4.470 1.00 0.00 H new ATOM 0 HD11 ILE A 47 1.112 -6.229 -2.499 1.00 0.00 H new ATOM 0 HD12 ILE A 47 1.130 -4.616 -3.251 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -0.362 -5.232 -2.503 1.00 0.00 H new ATOM 659 N LYS A 48 -3.170 -5.119 -7.352 1.00 0.00 N ATOM 660 CA LYS A 48 -4.149 -4.314 -8.073 1.00 0.00 C ATOM 661 C LYS A 48 -5.172 -3.714 -7.114 1.00 0.00 C ATOM 662 O LYS A 48 -5.326 -2.496 -7.040 1.00 0.00 O ATOM 663 CB LYS A 48 -4.860 -5.164 -9.129 1.00 0.00 C ATOM 664 CG LYS A 48 -3.954 -5.606 -10.265 1.00 0.00 C ATOM 665 CD LYS A 48 -3.840 -4.534 -11.336 1.00 0.00 C ATOM 666 CE LYS A 48 -2.825 -4.917 -12.402 1.00 0.00 C ATOM 667 NZ LYS A 48 -2.849 -3.975 -13.555 1.00 0.00 N ATOM 0 H LYS A 48 -3.575 -5.852 -6.769 1.00 0.00 H new ATOM 0 HA LYS A 48 -3.620 -3.499 -8.567 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -5.283 -6.046 -8.649 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -5.693 -4.595 -9.541 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -2.963 -5.837 -9.873 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -4.344 -6.523 -10.707 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -4.814 -4.376 -11.799 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -3.548 -3.589 -10.877 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -1.827 -4.930 -11.965 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -3.032 -5.927 -12.754 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -2.143 -4.270 -14.259 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -3.794 -3.981 -13.988 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -2.626 -3.015 -13.223 1.00 0.00 H new ATOM 681 N GLN A 49 -5.869 -4.578 -6.382 1.00 0.00 N ATOM 682 CA GLN A 49 -6.877 -4.132 -5.428 1.00 0.00 C ATOM 683 C GLN A 49 -6.653 -4.772 -4.062 1.00 0.00 C ATOM 684 O GLN A 49 -7.431 -5.622 -3.629 1.00 0.00 O ATOM 685 CB GLN A 49 -8.278 -4.470 -5.939 1.00 0.00 C ATOM 686 CG GLN A 49 -8.448 -5.929 -6.331 1.00 0.00 C ATOM 687 CD GLN A 49 -9.851 -6.246 -6.808 1.00 0.00 C ATOM 688 OE1 GLN A 49 -10.044 -6.761 -7.910 1.00 0.00 O ATOM 689 NE2 GLN A 49 -10.842 -5.938 -5.979 1.00 0.00 N ATOM 0 H GLN A 49 -5.754 -5.590 -6.432 1.00 0.00 H new ATOM 0 HA GLN A 49 -6.788 -3.051 -5.322 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -9.007 -4.223 -5.167 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -8.502 -3.842 -6.801 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -7.736 -6.175 -7.119 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -8.208 -6.561 -5.476 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -10.637 -5.512 -5.075 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -11.808 -6.127 -6.246 1.00 0.00 H new ATOM 698 N TYR A 50 -5.587 -4.357 -3.388 1.00 0.00 N ATOM 699 CA TYR A 50 -5.259 -4.892 -2.071 1.00 0.00 C ATOM 700 C TYR A 50 -6.252 -4.401 -1.022 1.00 0.00 C ATOM 701 O TYR A 50 -6.797 -3.303 -1.130 1.00 0.00 O ATOM 702 CB TYR A 50 -3.839 -4.488 -1.673 1.00 0.00 C ATOM 703 CG TYR A 50 -3.465 -4.898 -0.266 1.00 0.00 C ATOM 704 CD1 TYR A 50 -3.011 -6.182 0.007 1.00 0.00 C ATOM 705 CD2 TYR A 50 -3.567 -4.001 0.790 1.00 0.00 C ATOM 706 CE1 TYR A 50 -2.669 -6.561 1.291 1.00 0.00 C ATOM 707 CE2 TYR A 50 -3.226 -4.370 2.077 1.00 0.00 C ATOM 708 CZ TYR A 50 -2.778 -5.651 2.322 1.00 0.00 C ATOM 709 OH TYR A 50 -2.439 -6.024 3.603 1.00 0.00 O ATOM 0 H TYR A 50 -4.935 -3.652 -3.731 1.00 0.00 H new ATOM 0 HA TYR A 50 -5.319 -5.979 -2.122 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -3.133 -4.936 -2.373 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -3.738 -3.407 -1.766 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -2.924 -6.896 -0.798 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -3.919 -2.998 0.602 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -2.318 -7.564 1.486 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -3.310 -3.660 2.886 1.00 0.00 H new ATOM 0 HH TYR A 50 -2.572 -5.266 4.210 1.00 0.00 H new ATOM 719 N LYS A 51 -6.482 -5.224 -0.004 1.00 0.00 N ATOM 720 CA LYS A 51 -7.408 -4.876 1.068 1.00 0.00 C ATOM 721 C LYS A 51 -6.656 -4.349 2.285 1.00 0.00 C ATOM 722 O LYS A 51 -6.131 -5.122 3.087 1.00 0.00 O ATOM 723 CB LYS A 51 -8.246 -6.095 1.461 1.00 0.00 C ATOM 724 CG LYS A 51 -9.379 -5.770 2.419 1.00 0.00 C ATOM 725 CD LYS A 51 -10.349 -6.933 2.551 1.00 0.00 C ATOM 726 CE LYS A 51 -11.726 -6.462 2.993 1.00 0.00 C ATOM 727 NZ LYS A 51 -12.710 -7.580 3.025 1.00 0.00 N ATOM 0 H LYS A 51 -6.040 -6.137 0.101 1.00 0.00 H new ATOM 0 HA LYS A 51 -8.070 -4.090 0.703 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -8.661 -6.546 0.560 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -7.596 -6.840 1.920 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -8.969 -5.524 3.399 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -9.913 -4.888 2.066 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -10.430 -7.451 1.595 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -9.960 -7.652 3.272 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -11.655 -6.012 3.983 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -12.080 -5.686 2.314 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -13.636 -7.219 3.331 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -12.796 -7.994 2.075 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -12.385 -8.309 3.692 1.00 0.00 H new ATOM 741 N CYS A 52 -6.609 -3.027 2.419 1.00 0.00 N ATOM 742 CA CYS A 52 -5.923 -2.396 3.540 1.00 0.00 C ATOM 743 C CYS A 52 -6.373 -3.002 4.866 1.00 0.00 C ATOM 744 O CYS A 52 -7.452 -3.586 4.975 1.00 0.00 O ATOM 745 CB CYS A 52 -6.184 -0.888 3.541 1.00 0.00 C ATOM 746 SG CYS A 52 -7.628 -0.385 4.531 1.00 0.00 S ATOM 0 H CYS A 52 -7.038 -2.372 1.765 1.00 0.00 H new ATOM 0 HA CYS A 52 -4.854 -2.573 3.425 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -5.300 -0.377 3.922 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -6.327 -0.554 2.513 1.00 0.00 H new ATOM 0 HG CYS A 52 -8.718 -0.635 3.868 1.00 0.00 H new ATOM 751 N PRO A 53 -5.529 -2.862 5.898 1.00 0.00 N ATOM 752 CA PRO A 53 -5.819 -3.388 7.235 1.00 0.00 C ATOM 753 C PRO A 53 -6.945 -2.627 7.926 1.00 0.00 C ATOM 754 O PRO A 53 -7.566 -3.132 8.861 1.00 0.00 O ATOM 755 CB PRO A 53 -4.500 -3.190 7.988 1.00 0.00 C ATOM 756 CG PRO A 53 -3.829 -2.061 7.285 1.00 0.00 C ATOM 757 CD PRO A 53 -4.226 -2.177 5.840 1.00 0.00 C ATOM 0 HA PRO A 53 -6.155 -4.424 7.201 1.00 0.00 H new ATOM 0 HB2 PRO A 53 -4.675 -2.955 9.038 1.00 0.00 H new ATOM 0 HB3 PRO A 53 -3.889 -4.092 7.961 1.00 0.00 H new ATOM 0 HG2 PRO A 53 -4.141 -1.103 7.700 1.00 0.00 H new ATOM 0 HG3 PRO A 53 -2.746 -2.119 7.398 1.00 0.00 H new ATOM 0 HD2 PRO A 53 -4.307 -1.199 5.366 1.00 0.00 H new ATOM 0 HD3 PRO A 53 -3.496 -2.749 5.267 1.00 0.00 H new ATOM 765 N SER A 54 -7.204 -1.410 7.459 1.00 0.00 N ATOM 766 CA SER A 54 -8.255 -0.578 8.035 1.00 0.00 C ATOM 767 C SER A 54 -9.625 -1.218 7.835 1.00 0.00 C ATOM 768 O SER A 54 -10.468 -1.200 8.732 1.00 0.00 O ATOM 769 CB SER A 54 -8.233 0.816 7.404 1.00 0.00 C ATOM 770 OG SER A 54 -8.767 1.785 8.290 1.00 0.00 O ATOM 0 H SER A 54 -6.701 -0.978 6.684 1.00 0.00 H new ATOM 0 HA SER A 54 -8.069 -0.488 9.105 1.00 0.00 H new ATOM 0 HB2 SER A 54 -7.210 1.084 7.141 1.00 0.00 H new ATOM 0 HB3 SER A 54 -8.808 0.809 6.478 1.00 0.00 H new ATOM 0 HG SER A 54 -8.740 2.667 7.864 1.00 0.00 H new ATOM 776 N CYS A 55 -9.840 -1.783 6.652 1.00 0.00 N ATOM 777 CA CYS A 55 -11.108 -2.429 6.332 1.00 0.00 C ATOM 778 C CYS A 55 -11.058 -3.918 6.663 1.00 0.00 C ATOM 779 O CYS A 55 -11.872 -4.419 7.438 1.00 0.00 O ATOM 780 CB CYS A 55 -11.443 -2.235 4.852 1.00 0.00 C ATOM 781 SG CYS A 55 -10.007 -2.373 3.739 1.00 0.00 S ATOM 0 H CYS A 55 -9.153 -1.807 5.899 1.00 0.00 H new ATOM 0 HA CYS A 55 -11.887 -1.966 6.938 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -12.188 -2.975 4.559 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -11.899 -1.254 4.719 1.00 0.00 H new ATOM 0 HG CYS A 55 -8.921 -2.088 4.394 1.00 0.00 H new ATOM 786 N SER A 56 -10.097 -4.618 6.070 1.00 0.00 N ATOM 787 CA SER A 56 -9.943 -6.050 6.298 1.00 0.00 C ATOM 788 C SER A 56 -10.300 -6.413 7.736 1.00 0.00 C ATOM 789 O SER A 56 -10.897 -7.457 7.995 1.00 0.00 O ATOM 790 CB SER A 56 -8.509 -6.486 5.992 1.00 0.00 C ATOM 791 OG SER A 56 -8.135 -7.603 6.780 1.00 0.00 O ATOM 0 H SER A 56 -9.413 -4.217 5.428 1.00 0.00 H new ATOM 0 HA SER A 56 -10.625 -6.574 5.629 1.00 0.00 H new ATOM 0 HB2 SER A 56 -8.420 -6.737 4.935 1.00 0.00 H new ATOM 0 HB3 SER A 56 -7.826 -5.658 6.182 1.00 0.00 H new ATOM 0 HG SER A 56 -7.215 -7.862 6.564 1.00 0.00 H new ATOM 797 N ASN A 57 -9.931 -5.540 8.669 1.00 0.00 N ATOM 798 CA ASN A 57 -10.211 -5.768 10.082 1.00 0.00 C ATOM 799 C ASN A 57 -11.611 -6.344 10.273 1.00 0.00 C ATOM 800 O ASN A 57 -11.791 -7.358 10.948 1.00 0.00 O ATOM 801 CB ASN A 57 -10.074 -4.462 10.867 1.00 0.00 C ATOM 802 CG ASN A 57 -10.062 -4.687 12.366 1.00 0.00 C ATOM 803 OD1 ASN A 57 -11.083 -4.535 13.037 1.00 0.00 O ATOM 804 ND2 ASN A 57 -8.901 -5.051 12.900 1.00 0.00 N ATOM 0 H ASN A 57 -9.438 -4.669 8.472 1.00 0.00 H new ATOM 0 HA ASN A 57 -9.486 -6.489 10.459 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -9.154 -3.958 10.571 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -10.899 -3.798 10.609 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -8.831 -5.216 13.904 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -8.080 -5.165 12.306 1.00 0.00 H new