USER MOD reduce.3.24.130724 H: found=0, std=0, add=362, rem=0, adj=18 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 165:sc= -0.506 USER MOD Set 1.2: A 28 CYS SG : rot -50:sc= -1.89 USER MOD Set 1.3: A 52 CYS SG : rot -154:sc= 0.898 USER MOD Set 1.4: A 55 CYS SG : rot 83:sc= -1.09 USER MOD Set 2.1: A 9 CYS SG : rot 140:sc= -1.88! USER MOD Set 2.2: A 12 CYS SG : rot -112:sc= -1.72 USER MOD Set 2.3: A 33 HIS : no HE2:sc= -0.637 K(o=-5.3,f=-6.1) USER MOD Set 2.4: A 36 CYS SG : rot -162:sc= -1.02 USER MOD Single : A 8 GLN : amide:sc= -1.11 K(o=-1.1,f=0.78) 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 23:sc= 0.108 USER MOD Single : A 30 MET CE :methyl -157:sc= -0.0753 (180deg=-0.481) USER MOD Single : A 35 LYS NZ :NH3+ 170:sc=-0.000324 (180deg=-0.1) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 THR OG1 : rot 180:sc= 0.0292 USER MOD Single : A 46 HIS : no HD1:sc= -1.02 K(o=-1,f=0.053) USER MOD Single : A 48 LYS NZ :NH3+ 141:sc= -0.235 (180deg=-1.19!) USER MOD Single : A 49 GLN : amide:sc= 0 K(o=0,f=-0.71) USER MOD Single : A 50 TYR OH : rot 165:sc= 0 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 SER OG : rot 146:sc= 0.579 USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 57 ASN : amide:sc= -0.0525 X(o=-0.052,f=-0.018) USER MOD ----------------------------------------------------------------- ATOM 66 N GLN A 8 -5.249 12.326 6.112 1.00 0.00 N ATOM 67 CA GLN A 8 -3.881 11.837 6.239 1.00 0.00 C ATOM 68 C GLN A 8 -3.859 10.323 6.423 1.00 0.00 C ATOM 69 O GLN A 8 -4.895 9.701 6.660 1.00 0.00 O ATOM 70 CB GLN A 8 -3.181 12.516 7.417 1.00 0.00 C ATOM 71 CG GLN A 8 -3.675 12.042 8.774 1.00 0.00 C ATOM 72 CD GLN A 8 -4.846 12.857 9.287 1.00 0.00 C ATOM 73 OE1 GLN A 8 -5.767 13.181 8.537 1.00 0.00 O ATOM 74 NE2 GLN A 8 -4.815 13.193 10.571 1.00 0.00 N ATOM 0 HA GLN A 8 -3.348 12.081 5.320 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -2.109 12.333 7.346 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -3.326 13.594 7.343 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -3.969 10.995 8.704 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -2.857 12.096 9.493 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -4.031 12.902 11.155 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -5.575 13.742 10.973 1.00 0.00 H new ATOM 83 N CYS A 9 -2.673 9.735 6.313 1.00 0.00 N ATOM 84 CA CYS A 9 -2.515 8.294 6.466 1.00 0.00 C ATOM 85 C CYS A 9 -2.848 7.860 7.891 1.00 0.00 C ATOM 86 O CYS A 9 -2.290 8.380 8.856 1.00 0.00 O ATOM 87 CB CYS A 9 -1.086 7.876 6.114 1.00 0.00 C ATOM 88 SG CYS A 9 -0.663 6.177 6.617 1.00 0.00 S ATOM 0 H CYS A 9 -1.806 10.235 6.118 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.208 7.802 5.783 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.946 7.970 5.037 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.389 8.568 6.588 1.00 0.00 H new ATOM 0 HG CYS A 9 0.049 5.614 5.687 1.00 0.00 H new ATOM 93 N GLY A 10 -3.761 6.901 8.013 1.00 0.00 N ATOM 94 CA GLY A 10 -4.152 6.412 9.322 1.00 0.00 C ATOM 95 C GLY A 10 -3.024 5.691 10.033 1.00 0.00 C ATOM 96 O GLY A 10 -2.845 5.843 11.241 1.00 0.00 O ATOM 0 H GLY A 10 -4.237 6.454 7.229 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -4.486 7.250 9.934 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -5.001 5.736 9.215 1.00 0.00 H new ATOM 100 N ALA A 11 -2.261 4.903 9.282 1.00 0.00 N ATOM 101 CA ALA A 11 -1.144 4.157 9.848 1.00 0.00 C ATOM 102 C ALA A 11 -0.207 5.075 10.625 1.00 0.00 C ATOM 103 O ALA A 11 -0.016 4.908 11.830 1.00 0.00 O ATOM 104 CB ALA A 11 -0.383 3.432 8.748 1.00 0.00 C ATOM 0 H ALA A 11 -2.396 4.765 8.280 1.00 0.00 H new ATOM 0 HA ALA A 11 -1.547 3.420 10.543 1.00 0.00 H new ATOM 0 HB1 ALA A 11 0.449 2.879 9.185 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.052 2.739 8.239 1.00 0.00 H new ATOM 0 HB3 ALA A 11 0.001 4.158 8.032 1.00 0.00 H new ATOM 110 N CYS A 12 0.375 6.046 9.929 1.00 0.00 N ATOM 111 CA CYS A 12 1.294 6.990 10.553 1.00 0.00 C ATOM 112 C CYS A 12 0.772 8.419 10.428 1.00 0.00 C ATOM 113 O CYS A 12 0.816 9.193 11.384 1.00 0.00 O ATOM 114 CB CYS A 12 2.680 6.885 9.914 1.00 0.00 C ATOM 115 SG CYS A 12 2.760 7.510 8.205 1.00 0.00 S ATOM 0 H CYS A 12 0.226 6.200 8.932 1.00 0.00 H new ATOM 0 HA CYS A 12 1.370 6.739 11.611 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.393 7.438 10.525 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.994 5.841 9.923 1.00 0.00 H new ATOM 0 HG CYS A 12 2.960 6.518 7.389 1.00 0.00 H new ATOM 120 N GLY A 13 0.277 8.761 9.242 1.00 0.00 N ATOM 121 CA GLY A 13 -0.247 10.096 9.014 1.00 0.00 C ATOM 122 C GLY A 13 0.849 11.112 8.760 1.00 0.00 C ATOM 123 O GLY A 13 0.921 12.137 9.437 1.00 0.00 O ATOM 0 H GLY A 13 0.229 8.138 8.436 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -0.925 10.076 8.161 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -0.833 10.406 9.879 1.00 0.00 H new ATOM 127 N GLU A 14 1.703 10.827 7.782 1.00 0.00 N ATOM 128 CA GLU A 14 2.801 11.725 7.443 1.00 0.00 C ATOM 129 C GLU A 14 2.297 12.925 6.647 1.00 0.00 C ATOM 130 O GLU A 14 1.103 13.045 6.374 1.00 0.00 O ATOM 131 CB GLU A 14 3.869 10.979 6.640 1.00 0.00 C ATOM 132 CG GLU A 14 4.927 10.314 7.504 1.00 0.00 C ATOM 133 CD GLU A 14 6.193 9.992 6.733 1.00 0.00 C ATOM 134 OE1 GLU A 14 6.155 9.077 5.884 1.00 0.00 O ATOM 135 OE2 GLU A 14 7.221 10.657 6.979 1.00 0.00 O ATOM 0 H GLU A 14 1.656 9.983 7.211 1.00 0.00 H new ATOM 0 HA GLU A 14 3.241 12.087 8.372 1.00 0.00 H new ATOM 0 HB2 GLU A 14 3.385 10.220 6.025 1.00 0.00 H new ATOM 0 HB3 GLU A 14 4.355 11.679 5.960 1.00 0.00 H new ATOM 0 HG2 GLU A 14 5.172 10.969 8.340 1.00 0.00 H new ATOM 0 HG3 GLU A 14 4.520 9.395 7.927 1.00 0.00 H new ATOM 142 N SER A 15 3.216 13.812 6.279 1.00 0.00 N ATOM 143 CA SER A 15 2.865 15.006 5.519 1.00 0.00 C ATOM 144 C SER A 15 2.991 14.752 4.020 1.00 0.00 C ATOM 145 O SER A 15 3.778 13.910 3.585 1.00 0.00 O ATOM 146 CB SER A 15 3.761 16.177 5.926 1.00 0.00 C ATOM 147 OG SER A 15 3.467 17.334 5.162 1.00 0.00 O ATOM 0 H SER A 15 4.209 13.726 6.495 1.00 0.00 H new ATOM 0 HA SER A 15 1.828 15.257 5.742 1.00 0.00 H new ATOM 0 HB2 SER A 15 3.624 16.393 6.986 1.00 0.00 H new ATOM 0 HB3 SER A 15 4.807 15.903 5.789 1.00 0.00 H new ATOM 0 HG SER A 15 4.052 18.069 5.442 1.00 0.00 H new ATOM 153 N TYR A 16 2.211 15.486 3.234 1.00 0.00 N ATOM 154 CA TYR A 16 2.232 15.339 1.784 1.00 0.00 C ATOM 155 C TYR A 16 3.647 15.062 1.285 1.00 0.00 C ATOM 156 O TYR A 16 4.568 15.841 1.531 1.00 0.00 O ATOM 157 CB TYR A 16 1.682 16.600 1.115 1.00 0.00 C ATOM 158 CG TYR A 16 1.911 16.642 -0.379 1.00 0.00 C ATOM 159 CD1 TYR A 16 1.375 15.668 -1.212 1.00 0.00 C ATOM 160 CD2 TYR A 16 2.666 17.656 -0.958 1.00 0.00 C ATOM 161 CE1 TYR A 16 1.583 15.702 -2.577 1.00 0.00 C ATOM 162 CE2 TYR A 16 2.877 17.698 -2.322 1.00 0.00 C ATOM 163 CZ TYR A 16 2.334 16.719 -3.128 1.00 0.00 C ATOM 164 OH TYR A 16 2.544 16.758 -4.487 1.00 0.00 O ATOM 0 H TYR A 16 1.556 16.189 3.577 1.00 0.00 H new ATOM 0 HA TYR A 16 1.600 14.490 1.521 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.612 16.669 1.312 1.00 0.00 H new ATOM 0 HB3 TYR A 16 2.147 17.475 1.570 1.00 0.00 H new ATOM 0 HD1 TYR A 16 0.785 14.870 -0.785 1.00 0.00 H new ATOM 0 HD2 TYR A 16 3.094 18.423 -0.330 1.00 0.00 H new ATOM 0 HE1 TYR A 16 1.160 14.936 -3.210 1.00 0.00 H new ATOM 0 HE2 TYR A 16 3.464 18.494 -2.756 1.00 0.00 H new ATOM 0 HH TYR A 16 3.092 17.539 -4.711 1.00 0.00 H new ATOM 174 N ALA A 17 3.812 13.946 0.582 1.00 0.00 N ATOM 175 CA ALA A 17 5.112 13.566 0.046 1.00 0.00 C ATOM 176 C ALA A 17 4.972 12.921 -1.329 1.00 0.00 C ATOM 177 O ALA A 17 4.096 12.085 -1.546 1.00 0.00 O ATOM 178 CB ALA A 17 5.823 12.621 1.004 1.00 0.00 C ATOM 0 H ALA A 17 3.061 13.289 0.371 1.00 0.00 H new ATOM 0 HA ALA A 17 5.710 14.471 -0.065 1.00 0.00 H new ATOM 0 HB1 ALA A 17 6.793 12.345 0.590 1.00 0.00 H new ATOM 0 HB2 ALA A 17 5.966 13.116 1.965 1.00 0.00 H new ATOM 0 HB3 ALA A 17 5.220 11.724 1.144 1.00 0.00 H new ATOM 184 N ALA A 18 5.841 13.315 -2.254 1.00 0.00 N ATOM 185 CA ALA A 18 5.814 12.774 -3.607 1.00 0.00 C ATOM 186 C ALA A 18 6.762 11.588 -3.743 1.00 0.00 C ATOM 187 O ALA A 18 6.394 10.545 -4.285 1.00 0.00 O ATOM 188 CB ALA A 18 6.172 13.856 -4.615 1.00 0.00 C ATOM 0 H ALA A 18 6.572 14.007 -2.091 1.00 0.00 H new ATOM 0 HA ALA A 18 4.803 12.423 -3.811 1.00 0.00 H new ATOM 0 HB1 ALA A 18 6.148 13.438 -5.621 1.00 0.00 H new ATOM 0 HB2 ALA A 18 5.453 14.672 -4.544 1.00 0.00 H new ATOM 0 HB3 ALA A 18 7.172 14.234 -4.403 1.00 0.00 H new ATOM 194 N ASP A 19 7.984 11.753 -3.248 1.00 0.00 N ATOM 195 CA ASP A 19 8.985 10.695 -3.313 1.00 0.00 C ATOM 196 C ASP A 19 8.428 9.384 -2.767 1.00 0.00 C ATOM 197 O ASP A 19 8.568 8.332 -3.389 1.00 0.00 O ATOM 198 CB ASP A 19 10.236 11.097 -2.530 1.00 0.00 C ATOM 199 CG ASP A 19 11.309 10.026 -2.562 1.00 0.00 C ATOM 200 OD1 ASP A 19 10.975 8.846 -2.331 1.00 0.00 O ATOM 201 OD2 ASP A 19 12.482 10.369 -2.818 1.00 0.00 O ATOM 0 H ASP A 19 8.305 12.610 -2.797 1.00 0.00 H new ATOM 0 HA ASP A 19 9.253 10.547 -4.359 1.00 0.00 H new ATOM 0 HB2 ASP A 19 10.638 12.022 -2.943 1.00 0.00 H new ATOM 0 HB3 ASP A 19 9.963 11.302 -1.495 1.00 0.00 H new ATOM 206 N GLU A 20 7.796 9.457 -1.599 1.00 0.00 N ATOM 207 CA GLU A 20 7.219 8.275 -0.969 1.00 0.00 C ATOM 208 C GLU A 20 6.224 7.591 -1.902 1.00 0.00 C ATOM 209 O GLU A 20 5.877 8.124 -2.956 1.00 0.00 O ATOM 210 CB GLU A 20 6.527 8.655 0.342 1.00 0.00 C ATOM 211 CG GLU A 20 7.435 9.378 1.322 1.00 0.00 C ATOM 212 CD GLU A 20 6.844 9.455 2.717 1.00 0.00 C ATOM 213 OE1 GLU A 20 5.691 9.917 2.847 1.00 0.00 O ATOM 214 OE2 GLU A 20 7.534 9.055 3.677 1.00 0.00 O ATOM 0 H GLU A 20 7.671 10.321 -1.071 1.00 0.00 H new ATOM 0 HA GLU A 20 8.029 7.577 -0.756 1.00 0.00 H new ATOM 0 HB2 GLU A 20 5.669 9.289 0.119 1.00 0.00 H new ATOM 0 HB3 GLU A 20 6.142 7.752 0.815 1.00 0.00 H new ATOM 0 HG2 GLU A 20 8.396 8.866 1.366 1.00 0.00 H new ATOM 0 HG3 GLU A 20 7.628 10.387 0.957 1.00 0.00 H new ATOM 221 N PHE A 21 5.770 6.406 -1.508 1.00 0.00 N ATOM 222 CA PHE A 21 4.816 5.648 -2.309 1.00 0.00 C ATOM 223 C PHE A 21 3.534 5.386 -1.524 1.00 0.00 C ATOM 224 O PHE A 21 3.572 4.870 -0.407 1.00 0.00 O ATOM 225 CB PHE A 21 5.435 4.321 -2.755 1.00 0.00 C ATOM 226 CG PHE A 21 4.429 3.218 -2.924 1.00 0.00 C ATOM 227 CD1 PHE A 21 3.426 3.317 -3.875 1.00 0.00 C ATOM 228 CD2 PHE A 21 4.487 2.083 -2.132 1.00 0.00 C ATOM 229 CE1 PHE A 21 2.500 2.303 -4.034 1.00 0.00 C ATOM 230 CE2 PHE A 21 3.564 1.066 -2.286 1.00 0.00 C ATOM 231 CZ PHE A 21 2.568 1.177 -3.237 1.00 0.00 C ATOM 0 H PHE A 21 6.047 5.950 -0.639 1.00 0.00 H new ATOM 0 HA PHE A 21 4.567 6.240 -3.190 1.00 0.00 H new ATOM 0 HB2 PHE A 21 5.959 4.472 -3.699 1.00 0.00 H new ATOM 0 HB3 PHE A 21 6.181 4.013 -2.023 1.00 0.00 H new ATOM 0 HD1 PHE A 21 3.367 4.196 -4.499 1.00 0.00 H new ATOM 0 HD2 PHE A 21 5.262 1.992 -1.386 1.00 0.00 H new ATOM 0 HE1 PHE A 21 1.724 2.391 -4.780 1.00 0.00 H new ATOM 0 HE2 PHE A 21 3.621 0.185 -1.664 1.00 0.00 H new ATOM 0 HZ PHE A 21 1.844 0.385 -3.357 1.00 0.00 H new ATOM 241 N TRP A 22 2.401 5.745 -2.117 1.00 0.00 N ATOM 242 CA TRP A 22 1.107 5.550 -1.474 1.00 0.00 C ATOM 243 C TRP A 22 0.408 4.312 -2.023 1.00 0.00 C ATOM 244 O TRP A 22 0.658 3.897 -3.155 1.00 0.00 O ATOM 245 CB TRP A 22 0.223 6.782 -1.676 1.00 0.00 C ATOM 246 CG TRP A 22 0.867 8.056 -1.221 1.00 0.00 C ATOM 247 CD1 TRP A 22 1.906 8.709 -1.820 1.00 0.00 C ATOM 248 CD2 TRP A 22 0.515 8.831 -0.069 1.00 0.00 C ATOM 249 NE1 TRP A 22 2.222 9.842 -1.110 1.00 0.00 N ATOM 250 CE2 TRP A 22 1.382 9.940 -0.032 1.00 0.00 C ATOM 251 CE3 TRP A 22 -0.449 8.696 0.933 1.00 0.00 C ATOM 252 CZ2 TRP A 22 1.313 10.906 0.968 1.00 0.00 C ATOM 253 CZ3 TRP A 22 -0.517 9.655 1.925 1.00 0.00 C ATOM 254 CH2 TRP A 22 0.359 10.749 1.937 1.00 0.00 C ATOM 0 H TRP A 22 2.352 6.173 -3.042 1.00 0.00 H new ATOM 0 HA TRP A 22 1.277 5.405 -0.407 1.00 0.00 H new ATOM 0 HB2 TRP A 22 -0.031 6.869 -2.732 1.00 0.00 H new ATOM 0 HB3 TRP A 22 -0.712 6.642 -1.134 1.00 0.00 H new ATOM 0 HD1 TRP A 22 2.406 8.383 -2.720 1.00 0.00 H new ATOM 0 HE1 TRP A 22 2.962 10.503 -1.347 1.00 0.00 H new ATOM 0 HE3 TRP A 22 -1.129 7.857 0.932 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 1.988 11.749 0.979 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 -1.258 9.560 2.705 1.00 0.00 H new ATOM 0 HH2 TRP A 22 0.280 11.482 2.726 1.00 0.00 H new ATOM 265 N ILE A 23 -0.469 3.725 -1.215 1.00 0.00 N ATOM 266 CA ILE A 23 -1.205 2.535 -1.623 1.00 0.00 C ATOM 267 C ILE A 23 -2.639 2.881 -2.009 1.00 0.00 C ATOM 268 O ILE A 23 -3.156 3.935 -1.639 1.00 0.00 O ATOM 269 CB ILE A 23 -1.228 1.477 -0.503 1.00 0.00 C ATOM 270 CG1 ILE A 23 -2.300 1.823 0.533 1.00 0.00 C ATOM 271 CG2 ILE A 23 0.139 1.373 0.155 1.00 0.00 C ATOM 272 CD1 ILE A 23 -3.671 1.286 0.186 1.00 0.00 C ATOM 0 H ILE A 23 -0.687 4.054 -0.274 1.00 0.00 H new ATOM 0 HA ILE A 23 -0.687 2.125 -2.490 1.00 0.00 H new ATOM 0 HB ILE A 23 -1.473 0.510 -0.942 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -1.998 1.427 1.503 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -2.358 2.907 0.636 1.00 0.00 H new ATOM 0 HG21 ILE A 23 0.107 0.622 0.944 1.00 0.00 H new ATOM 0 HG22 ILE A 23 0.881 1.085 -0.590 1.00 0.00 H new ATOM 0 HG23 ILE A 23 0.411 2.338 0.583 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -4.380 1.569 0.964 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -3.994 1.702 -0.768 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -3.628 0.199 0.112 1.00 0.00 H new ATOM 284 N CYS A 24 -3.277 1.985 -2.755 1.00 0.00 N ATOM 285 CA CYS A 24 -4.653 2.194 -3.191 1.00 0.00 C ATOM 286 C CYS A 24 -5.582 1.149 -2.582 1.00 0.00 C ATOM 287 O CYS A 24 -5.213 -0.017 -2.438 1.00 0.00 O ATOM 288 CB CYS A 24 -4.739 2.143 -4.717 1.00 0.00 C ATOM 289 SG CYS A 24 -4.371 0.519 -5.423 1.00 0.00 S ATOM 0 H CYS A 24 -2.863 1.108 -3.070 1.00 0.00 H new ATOM 0 HA CYS A 24 -4.971 3.179 -2.849 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -5.741 2.442 -5.024 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -4.046 2.874 -5.134 1.00 0.00 H new ATOM 0 HG CYS A 24 -4.571 -0.400 -4.525 1.00 0.00 H new ATOM 295 N CYS A 25 -6.788 1.575 -2.223 1.00 0.00 N ATOM 296 CA CYS A 25 -7.770 0.677 -1.627 1.00 0.00 C ATOM 297 C CYS A 25 -9.144 0.875 -2.261 1.00 0.00 C ATOM 298 O CYS A 25 -9.752 1.938 -2.131 1.00 0.00 O ATOM 299 CB CYS A 25 -7.855 0.911 -0.117 1.00 0.00 C ATOM 300 SG CYS A 25 -8.902 -0.292 0.763 1.00 0.00 S ATOM 0 H CYS A 25 -7.109 2.537 -2.334 1.00 0.00 H new ATOM 0 HA CYS A 25 -7.448 -0.348 -1.812 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -6.850 0.877 0.302 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -8.242 1.914 0.063 1.00 0.00 H new ATOM 0 HG CYS A 25 -8.662 -0.224 2.039 1.00 0.00 H new ATOM 305 N ASP A 26 -9.627 -0.155 -2.947 1.00 0.00 N ATOM 306 CA ASP A 26 -10.929 -0.096 -3.601 1.00 0.00 C ATOM 307 C ASP A 26 -12.050 -0.376 -2.605 1.00 0.00 C ATOM 308 O ASP A 26 -13.020 -1.066 -2.923 1.00 0.00 O ATOM 309 CB ASP A 26 -10.991 -1.100 -4.753 1.00 0.00 C ATOM 310 CG ASP A 26 -11.903 -0.640 -5.874 1.00 0.00 C ATOM 311 OD1 ASP A 26 -11.539 0.327 -6.576 1.00 0.00 O ATOM 312 OD2 ASP A 26 -12.980 -1.247 -6.049 1.00 0.00 O ATOM 0 H ASP A 26 -9.136 -1.041 -3.065 1.00 0.00 H new ATOM 0 HA ASP A 26 -11.063 0.910 -3.999 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -9.987 -1.259 -5.147 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -11.341 -2.061 -4.375 1.00 0.00 H new ATOM 317 N LEU A 27 -11.911 0.163 -1.399 1.00 0.00 N ATOM 318 CA LEU A 27 -12.912 -0.029 -0.355 1.00 0.00 C ATOM 319 C LEU A 27 -13.221 1.287 0.352 1.00 0.00 C ATOM 320 O LEU A 27 -14.328 1.814 0.248 1.00 0.00 O ATOM 321 CB LEU A 27 -12.426 -1.065 0.660 1.00 0.00 C ATOM 322 CG LEU A 27 -12.408 -2.517 0.182 1.00 0.00 C ATOM 323 CD1 LEU A 27 -11.450 -3.345 1.025 1.00 0.00 C ATOM 324 CD2 LEU A 27 -13.808 -3.110 0.225 1.00 0.00 C ATOM 0 H LEU A 27 -11.115 0.736 -1.120 1.00 0.00 H new ATOM 0 HA LEU A 27 -13.827 -0.391 -0.825 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -11.417 -0.794 0.971 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -13.060 -1.003 1.544 1.00 0.00 H new ATOM 0 HG LEU A 27 -12.059 -2.535 -0.851 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -11.451 -4.376 0.670 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -10.444 -2.933 0.943 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -11.768 -3.320 2.067 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -13.776 -4.144 -0.119 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -14.185 -3.079 1.247 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -14.468 -2.533 -0.423 1.00 0.00 H new ATOM 336 N CYS A 28 -12.234 1.813 1.069 1.00 0.00 N ATOM 337 CA CYS A 28 -12.399 3.068 1.792 1.00 0.00 C ATOM 338 C CYS A 28 -11.784 4.228 1.015 1.00 0.00 C ATOM 339 O CYS A 28 -12.151 5.386 1.216 1.00 0.00 O ATOM 340 CB CYS A 28 -11.756 2.971 3.178 1.00 0.00 C ATOM 341 SG CYS A 28 -9.949 2.740 3.144 1.00 0.00 S ATOM 0 H CYS A 28 -11.311 1.389 1.165 1.00 0.00 H new ATOM 0 HA CYS A 28 -13.467 3.255 1.906 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -11.985 3.878 3.738 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -12.208 2.140 3.719 1.00 0.00 H new ATOM 0 HG CYS A 28 -9.652 1.759 2.345 1.00 0.00 H new ATOM 346 N GLU A 29 -10.848 3.909 0.127 1.00 0.00 N ATOM 347 CA GLU A 29 -10.183 4.925 -0.680 1.00 0.00 C ATOM 348 C GLU A 29 -9.418 5.906 0.203 1.00 0.00 C ATOM 349 O GLU A 29 -9.525 7.121 0.036 1.00 0.00 O ATOM 350 CB GLU A 29 -11.204 5.679 -1.534 1.00 0.00 C ATOM 351 CG GLU A 29 -11.469 5.030 -2.882 1.00 0.00 C ATOM 352 CD GLU A 29 -12.161 3.687 -2.757 1.00 0.00 C ATOM 353 OE1 GLU A 29 -12.766 3.427 -1.697 1.00 0.00 O ATOM 354 OE2 GLU A 29 -12.097 2.895 -3.721 1.00 0.00 O ATOM 0 H GLU A 29 -10.533 2.955 -0.052 1.00 0.00 H new ATOM 0 HA GLU A 29 -9.472 4.423 -1.336 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -12.142 5.751 -0.984 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -10.850 6.697 -1.694 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -12.084 5.696 -3.487 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -10.525 4.900 -3.410 1.00 0.00 H new ATOM 361 N MET A 30 -8.646 5.370 1.143 1.00 0.00 N ATOM 362 CA MET A 30 -7.863 6.198 2.052 1.00 0.00 C ATOM 363 C MET A 30 -6.491 6.507 1.460 1.00 0.00 C ATOM 364 O MET A 30 -6.176 6.086 0.348 1.00 0.00 O ATOM 365 CB MET A 30 -7.703 5.499 3.403 1.00 0.00 C ATOM 366 CG MET A 30 -8.967 5.510 4.247 1.00 0.00 C ATOM 367 SD MET A 30 -9.137 7.016 5.223 1.00 0.00 S ATOM 368 CE MET A 30 -7.843 6.779 6.439 1.00 0.00 C ATOM 0 H MET A 30 -8.546 4.366 1.295 1.00 0.00 H new ATOM 0 HA MET A 30 -8.396 7.137 2.198 1.00 0.00 H new ATOM 0 HB2 MET A 30 -7.398 4.466 3.234 1.00 0.00 H new ATOM 0 HB3 MET A 30 -6.900 5.982 3.960 1.00 0.00 H new ATOM 0 HG2 MET A 30 -9.835 5.404 3.596 1.00 0.00 H new ATOM 0 HG3 MET A 30 -8.961 4.648 4.914 1.00 0.00 H new ATOM 0 HE1 MET A 30 -8.064 7.373 7.326 1.00 0.00 H new ATOM 0 HE2 MET A 30 -7.789 5.725 6.713 1.00 0.00 H new ATOM 0 HE3 MET A 30 -6.887 7.094 6.020 1.00 0.00 H new ATOM 378 N TRP A 31 -5.681 7.244 2.211 1.00 0.00 N ATOM 379 CA TRP A 31 -4.343 7.610 1.760 1.00 0.00 C ATOM 380 C TRP A 31 -3.279 7.034 2.688 1.00 0.00 C ATOM 381 O TRP A 31 -2.817 7.705 3.611 1.00 0.00 O ATOM 382 CB TRP A 31 -4.204 9.131 1.687 1.00 0.00 C ATOM 383 CG TRP A 31 -4.915 9.737 0.515 1.00 0.00 C ATOM 384 CD1 TRP A 31 -6.161 10.295 0.511 1.00 0.00 C ATOM 385 CD2 TRP A 31 -4.421 9.843 -0.825 1.00 0.00 C ATOM 386 NE1 TRP A 31 -6.472 10.742 -0.751 1.00 0.00 N ATOM 387 CE2 TRP A 31 -5.421 10.478 -1.588 1.00 0.00 C ATOM 388 CE3 TRP A 31 -3.231 9.467 -1.454 1.00 0.00 C ATOM 389 CZ2 TRP A 31 -5.265 10.741 -2.946 1.00 0.00 C ATOM 390 CZ3 TRP A 31 -3.079 9.728 -2.802 1.00 0.00 C ATOM 391 CH2 TRP A 31 -4.090 10.361 -3.536 1.00 0.00 C ATOM 0 H TRP A 31 -5.927 7.600 3.135 1.00 0.00 H new ATOM 0 HA TRP A 31 -4.196 7.191 0.764 1.00 0.00 H new ATOM 0 HB2 TRP A 31 -4.594 9.569 2.606 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -3.146 9.390 1.635 1.00 0.00 H new ATOM 0 HD1 TRP A 31 -6.807 10.374 1.373 1.00 0.00 H new ATOM 0 HE1 TRP A 31 -7.344 11.197 -1.020 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -2.444 8.981 -0.896 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -6.044 11.228 -3.514 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -2.165 9.439 -3.299 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -3.939 10.553 -4.588 1.00 0.00 H new ATOM 402 N PHE A 32 -2.894 5.787 2.438 1.00 0.00 N ATOM 403 CA PHE A 32 -1.885 5.120 3.253 1.00 0.00 C ATOM 404 C PHE A 32 -0.535 5.104 2.541 1.00 0.00 C ATOM 405 O PHE A 32 -0.403 5.609 1.425 1.00 0.00 O ATOM 406 CB PHE A 32 -2.321 3.690 3.574 1.00 0.00 C ATOM 407 CG PHE A 32 -3.719 3.597 4.117 1.00 0.00 C ATOM 408 CD1 PHE A 32 -4.095 4.335 5.228 1.00 0.00 C ATOM 409 CD2 PHE A 32 -4.656 2.771 3.517 1.00 0.00 C ATOM 410 CE1 PHE A 32 -5.380 4.253 5.730 1.00 0.00 C ATOM 411 CE2 PHE A 32 -5.942 2.685 4.015 1.00 0.00 C ATOM 412 CZ PHE A 32 -6.305 3.425 5.123 1.00 0.00 C ATOM 0 H PHE A 32 -3.265 5.218 1.677 1.00 0.00 H new ATOM 0 HA PHE A 32 -1.779 5.677 4.184 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -2.250 3.085 2.670 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -1.629 3.262 4.299 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -3.375 4.982 5.707 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -4.378 2.188 2.651 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -5.661 4.835 6.595 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -6.664 2.039 3.537 1.00 0.00 H new ATOM 0 HZ PHE A 32 -7.309 3.357 5.514 1.00 0.00 H new ATOM 422 N HIS A 33 0.465 4.522 3.195 1.00 0.00 N ATOM 423 CA HIS A 33 1.806 4.440 2.625 1.00 0.00 C ATOM 424 C HIS A 33 2.201 2.988 2.374 1.00 0.00 C ATOM 425 O HIS A 33 1.867 2.099 3.156 1.00 0.00 O ATOM 426 CB HIS A 33 2.820 5.103 3.558 1.00 0.00 C ATOM 427 CG HIS A 33 2.686 6.593 3.626 1.00 0.00 C ATOM 428 ND1 HIS A 33 2.098 7.247 4.688 1.00 0.00 N ATOM 429 CD2 HIS A 33 3.070 7.557 2.758 1.00 0.00 C ATOM 430 CE1 HIS A 33 2.125 8.550 4.469 1.00 0.00 C ATOM 431 NE2 HIS A 33 2.709 8.764 3.304 1.00 0.00 N ATOM 0 H HIS A 33 0.373 4.100 4.119 1.00 0.00 H new ATOM 0 HA HIS A 33 1.802 4.967 1.671 1.00 0.00 H new ATOM 0 HB2 HIS A 33 2.704 4.690 4.560 1.00 0.00 H new ATOM 0 HB3 HIS A 33 3.827 4.852 3.224 1.00 0.00 H new ATOM 0 HD1 HIS A 33 1.704 6.796 5.513 1.00 0.00 H new ATOM 0 HD2 HIS A 33 3.568 7.405 1.812 1.00 0.00 H new ATOM 0 HE1 HIS A 33 1.736 9.310 5.130 1.00 0.00 H new ATOM 439 N GLY A 34 2.914 2.755 1.276 1.00 0.00 N ATOM 440 CA GLY A 34 3.342 1.410 0.940 1.00 0.00 C ATOM 441 C GLY A 34 3.892 0.661 2.138 1.00 0.00 C ATOM 442 O GLY A 34 3.321 -0.340 2.570 1.00 0.00 O ATOM 0 H GLY A 34 3.203 3.474 0.613 1.00 0.00 H new ATOM 0 HA2 GLY A 34 2.500 0.857 0.525 1.00 0.00 H new ATOM 0 HA3 GLY A 34 4.105 1.458 0.163 1.00 0.00 H new ATOM 446 N LYS A 35 5.006 1.146 2.676 1.00 0.00 N ATOM 447 CA LYS A 35 5.636 0.516 3.831 1.00 0.00 C ATOM 448 C LYS A 35 4.644 0.374 4.981 1.00 0.00 C ATOM 449 O LYS A 35 4.601 -0.657 5.654 1.00 0.00 O ATOM 450 CB LYS A 35 6.847 1.333 4.286 1.00 0.00 C ATOM 451 CG LYS A 35 7.885 1.540 3.197 1.00 0.00 C ATOM 452 CD LYS A 35 9.037 2.405 3.682 1.00 0.00 C ATOM 453 CE LYS A 35 10.080 2.605 2.593 1.00 0.00 C ATOM 454 NZ LYS A 35 9.549 3.408 1.457 1.00 0.00 N ATOM 0 H LYS A 35 5.492 1.974 2.331 1.00 0.00 H new ATOM 0 HA LYS A 35 5.968 -0.479 3.535 1.00 0.00 H new ATOM 0 HB2 LYS A 35 6.506 2.306 4.641 1.00 0.00 H new ATOM 0 HB3 LYS A 35 7.316 0.831 5.133 1.00 0.00 H new ATOM 0 HG2 LYS A 35 8.267 0.573 2.869 1.00 0.00 H new ATOM 0 HG3 LYS A 35 7.417 2.008 2.331 1.00 0.00 H new ATOM 0 HD2 LYS A 35 8.655 3.374 4.004 1.00 0.00 H new ATOM 0 HD3 LYS A 35 9.502 1.940 4.552 1.00 0.00 H new ATOM 0 HE2 LYS A 35 10.953 3.104 3.014 1.00 0.00 H new ATOM 0 HE3 LYS A 35 10.413 1.634 2.227 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 10.329 3.666 0.819 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 8.846 2.848 0.935 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 9.101 4.272 1.822 1.00 0.00 H new ATOM 468 N CYS A 36 3.846 1.414 5.200 1.00 0.00 N ATOM 469 CA CYS A 36 2.853 1.405 6.268 1.00 0.00 C ATOM 470 C CYS A 36 1.961 0.171 6.170 1.00 0.00 C ATOM 471 O CYS A 36 1.785 -0.561 7.145 1.00 0.00 O ATOM 472 CB CYS A 36 1.998 2.672 6.208 1.00 0.00 C ATOM 473 SG CYS A 36 2.720 4.098 7.083 1.00 0.00 S ATOM 0 H CYS A 36 3.868 2.274 4.652 1.00 0.00 H new ATOM 0 HA CYS A 36 3.381 1.376 7.221 1.00 0.00 H new ATOM 0 HB2 CYS A 36 1.840 2.942 5.164 1.00 0.00 H new ATOM 0 HB3 CYS A 36 1.018 2.457 6.633 1.00 0.00 H new ATOM 0 HG CYS A 36 1.795 4.984 7.306 1.00 0.00 H new ATOM 478 N VAL A 37 1.399 -0.055 4.987 1.00 0.00 N ATOM 479 CA VAL A 37 0.526 -1.200 4.761 1.00 0.00 C ATOM 480 C VAL A 37 1.334 -2.481 4.584 1.00 0.00 C ATOM 481 O VAL A 37 0.795 -3.522 4.207 1.00 0.00 O ATOM 482 CB VAL A 37 -0.363 -0.992 3.520 1.00 0.00 C ATOM 483 CG1 VAL A 37 0.474 -1.031 2.251 1.00 0.00 C ATOM 484 CG2 VAL A 37 -1.465 -2.039 3.473 1.00 0.00 C ATOM 0 H VAL A 37 1.533 0.540 4.170 1.00 0.00 H new ATOM 0 HA VAL A 37 -0.109 -1.293 5.642 1.00 0.00 H new ATOM 0 HB VAL A 37 -0.829 -0.009 3.589 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -0.171 -0.882 1.385 1.00 0.00 H new ATOM 0 HG12 VAL A 37 1.224 -0.240 2.285 1.00 0.00 H new ATOM 0 HG13 VAL A 37 0.970 -1.998 2.172 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -2.083 -1.877 2.590 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -1.021 -3.033 3.427 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -2.082 -1.958 4.368 1.00 0.00 H new ATOM 494 N LYS A 38 2.631 -2.398 4.860 1.00 0.00 N ATOM 495 CA LYS A 38 3.516 -3.550 4.734 1.00 0.00 C ATOM 496 C LYS A 38 3.626 -3.995 3.279 1.00 0.00 C ATOM 497 O LYS A 38 3.658 -5.191 2.987 1.00 0.00 O ATOM 498 CB LYS A 38 3.006 -4.707 5.596 1.00 0.00 C ATOM 499 CG LYS A 38 2.869 -4.356 7.067 1.00 0.00 C ATOM 500 CD LYS A 38 4.138 -4.676 7.838 1.00 0.00 C ATOM 501 CE LYS A 38 5.065 -3.472 7.910 1.00 0.00 C ATOM 502 NZ LYS A 38 4.749 -2.598 9.074 1.00 0.00 N ATOM 0 H LYS A 38 3.093 -1.544 5.173 1.00 0.00 H new ATOM 0 HA LYS A 38 4.507 -3.256 5.081 1.00 0.00 H new ATOM 0 HB2 LYS A 38 2.037 -5.032 5.217 1.00 0.00 H new ATOM 0 HB3 LYS A 38 3.687 -5.552 5.495 1.00 0.00 H new ATOM 0 HG2 LYS A 38 2.638 -3.296 7.169 1.00 0.00 H new ATOM 0 HG3 LYS A 38 2.033 -4.907 7.497 1.00 0.00 H new ATOM 0 HD2 LYS A 38 3.880 -4.999 8.847 1.00 0.00 H new ATOM 0 HD3 LYS A 38 4.656 -5.507 7.360 1.00 0.00 H new ATOM 0 HE2 LYS A 38 6.098 -3.813 7.981 1.00 0.00 H new ATOM 0 HE3 LYS A 38 4.983 -2.895 6.989 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 5.402 -1.789 9.088 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 3.771 -2.252 8.993 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 4.852 -3.142 9.955 1.00 0.00 H new ATOM 516 N ILE A 39 3.685 -3.027 2.372 1.00 0.00 N ATOM 517 CA ILE A 39 3.794 -3.320 0.948 1.00 0.00 C ATOM 518 C ILE A 39 4.917 -2.513 0.305 1.00 0.00 C ATOM 519 O ILE A 39 4.941 -1.284 0.390 1.00 0.00 O ATOM 520 CB ILE A 39 2.476 -3.024 0.209 1.00 0.00 C ATOM 521 CG1 ILE A 39 1.393 -4.016 0.636 1.00 0.00 C ATOM 522 CG2 ILE A 39 2.688 -3.078 -1.296 1.00 0.00 C ATOM 523 CD1 ILE A 39 0.036 -3.728 0.032 1.00 0.00 C ATOM 0 H ILE A 39 3.659 -2.033 2.597 1.00 0.00 H new ATOM 0 HA ILE A 39 4.018 -4.383 0.861 1.00 0.00 H new ATOM 0 HB ILE A 39 2.147 -2.019 0.473 1.00 0.00 H new ATOM 0 HG12 ILE A 39 1.702 -5.022 0.352 1.00 0.00 H new ATOM 0 HG13 ILE A 39 1.308 -4.003 1.723 1.00 0.00 H new ATOM 0 HG21 ILE A 39 1.747 -2.867 -1.804 1.00 0.00 H new ATOM 0 HG22 ILE A 39 3.431 -2.335 -1.586 1.00 0.00 H new ATOM 0 HG23 ILE A 39 3.038 -4.071 -1.579 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -0.682 -4.471 0.379 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -0.294 -2.735 0.336 1.00 0.00 H new ATOM 0 HD13 ILE A 39 0.105 -3.770 -1.055 1.00 0.00 H new ATOM 535 N THR A 40 5.846 -3.211 -0.341 1.00 0.00 N ATOM 536 CA THR A 40 6.971 -2.560 -1.000 1.00 0.00 C ATOM 537 C THR A 40 6.541 -1.912 -2.311 1.00 0.00 C ATOM 538 O THR A 40 5.537 -2.288 -2.917 1.00 0.00 O ATOM 539 CB THR A 40 8.110 -3.557 -1.283 1.00 0.00 C ATOM 540 OG1 THR A 40 7.568 -4.810 -1.717 1.00 0.00 O ATOM 541 CG2 THR A 40 8.963 -3.771 -0.041 1.00 0.00 C ATOM 0 H THR A 40 5.841 -4.228 -0.422 1.00 0.00 H new ATOM 0 HA THR A 40 7.333 -1.790 -0.319 1.00 0.00 H new ATOM 0 HB THR A 40 8.739 -3.142 -2.070 1.00 0.00 H new ATOM 0 HG1 THR A 40 8.299 -5.438 -1.897 1.00 0.00 H new ATOM 0 HG21 THR A 40 9.761 -4.479 -0.265 1.00 0.00 H new ATOM 0 HG22 THR A 40 9.398 -2.821 0.270 1.00 0.00 H new ATOM 0 HG23 THR A 40 8.342 -4.167 0.763 1.00 0.00 H new ATOM 549 N PRO A 41 7.317 -0.915 -2.762 1.00 0.00 N ATOM 550 CA PRO A 41 7.036 -0.195 -4.008 1.00 0.00 C ATOM 551 C PRO A 41 7.262 -1.062 -5.242 1.00 0.00 C ATOM 552 O PRO A 41 6.794 -0.738 -6.333 1.00 0.00 O ATOM 553 CB PRO A 41 8.033 0.966 -3.979 1.00 0.00 C ATOM 554 CG PRO A 41 9.153 0.481 -3.124 1.00 0.00 C ATOM 555 CD PRO A 41 8.528 -0.415 -2.092 1.00 0.00 C ATOM 0 HA PRO A 41 5.995 0.121 -4.071 1.00 0.00 H new ATOM 0 HB2 PRO A 41 8.380 1.216 -4.982 1.00 0.00 H new ATOM 0 HB3 PRO A 41 7.580 1.867 -3.565 1.00 0.00 H new ATOM 0 HG2 PRO A 41 9.890 -0.061 -3.717 1.00 0.00 H new ATOM 0 HG3 PRO A 41 9.674 1.315 -2.653 1.00 0.00 H new ATOM 0 HD2 PRO A 41 9.196 -1.229 -1.809 1.00 0.00 H new ATOM 0 HD3 PRO A 41 8.286 0.130 -1.180 1.00 0.00 H new ATOM 563 N ALA A 42 7.982 -2.164 -5.062 1.00 0.00 N ATOM 564 CA ALA A 42 8.268 -3.078 -6.160 1.00 0.00 C ATOM 565 C ALA A 42 7.133 -4.079 -6.352 1.00 0.00 C ATOM 566 O ALA A 42 6.753 -4.393 -7.480 1.00 0.00 O ATOM 567 CB ALA A 42 9.580 -3.807 -5.913 1.00 0.00 C ATOM 0 H ALA A 42 8.378 -2.445 -4.165 1.00 0.00 H new ATOM 0 HA ALA A 42 8.358 -2.490 -7.074 1.00 0.00 H new ATOM 0 HB1 ALA A 42 9.780 -4.486 -6.742 1.00 0.00 H new ATOM 0 HB2 ALA A 42 10.390 -3.082 -5.834 1.00 0.00 H new ATOM 0 HB3 ALA A 42 9.511 -4.376 -4.986 1.00 0.00 H new ATOM 573 N ARG A 43 6.596 -4.577 -5.243 1.00 0.00 N ATOM 574 CA ARG A 43 5.506 -5.543 -5.289 1.00 0.00 C ATOM 575 C ARG A 43 4.185 -4.858 -5.627 1.00 0.00 C ATOM 576 O ARG A 43 3.346 -5.418 -6.332 1.00 0.00 O ATOM 577 CB ARG A 43 5.386 -6.273 -3.950 1.00 0.00 C ATOM 578 CG ARG A 43 4.184 -7.200 -3.867 1.00 0.00 C ATOM 579 CD ARG A 43 3.674 -7.324 -2.439 1.00 0.00 C ATOM 580 NE ARG A 43 2.806 -8.485 -2.267 1.00 0.00 N ATOM 581 CZ ARG A 43 3.258 -9.711 -2.029 1.00 0.00 C ATOM 582 NH1 ARG A 43 4.561 -9.934 -1.934 1.00 0.00 N ATOM 583 NH2 ARG A 43 2.405 -10.718 -1.884 1.00 0.00 N ATOM 0 H ARG A 43 6.898 -4.327 -4.301 1.00 0.00 H new ATOM 0 HA ARG A 43 5.730 -6.268 -6.072 1.00 0.00 H new ATOM 0 HB2 ARG A 43 6.293 -6.852 -3.779 1.00 0.00 H new ATOM 0 HB3 ARG A 43 5.322 -5.537 -3.149 1.00 0.00 H new ATOM 0 HG2 ARG A 43 3.387 -6.823 -4.508 1.00 0.00 H new ATOM 0 HG3 ARG A 43 4.456 -8.186 -4.244 1.00 0.00 H new ATOM 0 HD2 ARG A 43 4.521 -7.400 -1.757 1.00 0.00 H new ATOM 0 HD3 ARG A 43 3.128 -6.420 -2.169 1.00 0.00 H new ATOM 0 HE ARG A 43 1.798 -8.347 -2.333 1.00 0.00 H new ATOM 0 HH11 ARG A 43 5.220 -9.163 -2.044 1.00 0.00 H new ATOM 0 HH12 ARG A 43 4.905 -10.877 -1.751 1.00 0.00 H new ATOM 0 HH21 ARG A 43 1.401 -10.551 -1.955 1.00 0.00 H new ATOM 0 HH22 ARG A 43 2.753 -11.659 -1.701 1.00 0.00 H new ATOM 597 N ALA A 44 4.008 -3.643 -5.118 1.00 0.00 N ATOM 598 CA ALA A 44 2.791 -2.880 -5.367 1.00 0.00 C ATOM 599 C ALA A 44 2.288 -3.098 -6.790 1.00 0.00 C ATOM 600 O ALA A 44 1.089 -3.257 -7.017 1.00 0.00 O ATOM 601 CB ALA A 44 3.034 -1.400 -5.112 1.00 0.00 C ATOM 0 H ALA A 44 4.692 -3.166 -4.531 1.00 0.00 H new ATOM 0 HA ALA A 44 2.023 -3.234 -4.680 1.00 0.00 H new ATOM 0 HB1 ALA A 44 2.117 -0.843 -5.302 1.00 0.00 H new ATOM 0 HB2 ALA A 44 3.339 -1.255 -4.076 1.00 0.00 H new ATOM 0 HB3 ALA A 44 3.821 -1.041 -5.775 1.00 0.00 H new ATOM 607 N GLU A 45 3.213 -3.104 -7.745 1.00 0.00 N ATOM 608 CA GLU A 45 2.861 -3.301 -9.147 1.00 0.00 C ATOM 609 C GLU A 45 1.900 -4.475 -9.307 1.00 0.00 C ATOM 610 O GLU A 45 0.894 -4.378 -10.011 1.00 0.00 O ATOM 611 CB GLU A 45 4.120 -3.540 -9.983 1.00 0.00 C ATOM 612 CG GLU A 45 4.805 -2.260 -10.432 1.00 0.00 C ATOM 613 CD GLU A 45 4.099 -1.600 -11.600 1.00 0.00 C ATOM 614 OE1 GLU A 45 2.889 -1.851 -11.782 1.00 0.00 O ATOM 615 OE2 GLU A 45 4.756 -0.832 -12.333 1.00 0.00 O ATOM 0 H GLU A 45 4.210 -2.975 -7.574 1.00 0.00 H new ATOM 0 HA GLU A 45 2.365 -2.397 -9.501 1.00 0.00 H new ATOM 0 HB2 GLU A 45 4.825 -4.134 -9.401 1.00 0.00 H new ATOM 0 HB3 GLU A 45 3.856 -4.128 -10.862 1.00 0.00 H new ATOM 0 HG2 GLU A 45 4.847 -1.562 -9.596 1.00 0.00 H new ATOM 0 HG3 GLU A 45 5.834 -2.482 -10.713 1.00 0.00 H new ATOM 622 N HIS A 46 2.218 -5.586 -8.649 1.00 0.00 N ATOM 623 CA HIS A 46 1.383 -6.780 -8.717 1.00 0.00 C ATOM 624 C HIS A 46 0.101 -6.594 -7.912 1.00 0.00 C ATOM 625 O HIS A 46 -0.936 -7.173 -8.236 1.00 0.00 O ATOM 626 CB HIS A 46 2.152 -7.996 -8.200 1.00 0.00 C ATOM 627 CG HIS A 46 3.533 -8.117 -8.767 1.00 0.00 C ATOM 628 ND1 HIS A 46 3.879 -9.061 -9.711 1.00 0.00 N ATOM 629 CD2 HIS A 46 4.657 -7.405 -8.519 1.00 0.00 C ATOM 630 CE1 HIS A 46 5.156 -8.925 -10.018 1.00 0.00 C ATOM 631 NE2 HIS A 46 5.652 -7.927 -9.309 1.00 0.00 N ATOM 0 H HIS A 46 3.047 -5.684 -8.063 1.00 0.00 H new ATOM 0 HA HIS A 46 1.114 -6.946 -9.760 1.00 0.00 H new ATOM 0 HB2 HIS A 46 2.218 -7.939 -7.114 1.00 0.00 H new ATOM 0 HB3 HIS A 46 1.590 -8.899 -8.438 1.00 0.00 H new ATOM 0 HD2 HIS A 46 4.754 -6.580 -7.829 1.00 0.00 H new ATOM 0 HE1 HIS A 46 5.702 -9.528 -10.728 1.00 0.00 H new ATOM 0 HE2 HIS A 46 6.617 -7.598 -9.343 1.00 0.00 H new ATOM 640 N ILE A 47 0.180 -5.783 -6.862 1.00 0.00 N ATOM 641 CA ILE A 47 -0.975 -5.520 -6.012 1.00 0.00 C ATOM 642 C ILE A 47 -2.142 -4.968 -6.824 1.00 0.00 C ATOM 643 O ILE A 47 -2.026 -3.925 -7.467 1.00 0.00 O ATOM 644 CB ILE A 47 -0.631 -4.527 -4.887 1.00 0.00 C ATOM 645 CG1 ILE A 47 0.553 -5.042 -4.065 1.00 0.00 C ATOM 646 CG2 ILE A 47 -1.842 -4.296 -3.995 1.00 0.00 C ATOM 647 CD1 ILE A 47 0.237 -6.287 -3.266 1.00 0.00 C ATOM 0 H ILE A 47 1.031 -5.297 -6.580 1.00 0.00 H new ATOM 0 HA ILE A 47 -1.264 -6.473 -5.569 1.00 0.00 H new ATOM 0 HB ILE A 47 -0.349 -3.575 -5.337 1.00 0.00 H new ATOM 0 HG12 ILE A 47 1.386 -5.252 -4.735 1.00 0.00 H new ATOM 0 HG13 ILE A 47 0.881 -4.257 -3.384 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -1.583 -3.592 -3.205 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -2.660 -3.889 -4.590 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -2.152 -5.242 -3.551 1.00 0.00 H new ATOM 0 HD11 ILE A 47 1.121 -6.596 -2.708 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -0.576 -6.077 -2.571 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -0.063 -7.087 -3.943 1.00 0.00 H new ATOM 659 N LYS A 48 -3.267 -5.674 -6.787 1.00 0.00 N ATOM 660 CA LYS A 48 -4.457 -5.255 -7.517 1.00 0.00 C ATOM 661 C LYS A 48 -5.627 -5.027 -6.564 1.00 0.00 C ATOM 662 O LYS A 48 -6.225 -5.979 -6.063 1.00 0.00 O ATOM 663 CB LYS A 48 -4.836 -6.305 -8.563 1.00 0.00 C ATOM 664 CG LYS A 48 -3.881 -6.360 -9.743 1.00 0.00 C ATOM 665 CD LYS A 48 -4.303 -5.406 -10.848 1.00 0.00 C ATOM 666 CE LYS A 48 -3.593 -4.066 -10.730 1.00 0.00 C ATOM 667 NZ LYS A 48 -2.112 -4.223 -10.719 1.00 0.00 N ATOM 0 H LYS A 48 -3.379 -6.539 -6.259 1.00 0.00 H new ATOM 0 HA LYS A 48 -4.231 -4.315 -8.020 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -4.869 -7.285 -8.087 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -5.841 -6.095 -8.929 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -2.874 -6.109 -9.409 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -3.843 -7.377 -10.134 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -4.083 -5.851 -11.818 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -5.381 -5.252 -10.805 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -3.884 -3.426 -11.563 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -3.912 -3.565 -9.816 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -1.677 -3.455 -11.270 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -1.766 -4.185 -9.739 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -1.857 -5.139 -11.140 1.00 0.00 H new ATOM 681 N GLN A 49 -5.947 -3.760 -6.320 1.00 0.00 N ATOM 682 CA GLN A 49 -7.046 -3.409 -5.428 1.00 0.00 C ATOM 683 C GLN A 49 -6.982 -4.223 -4.139 1.00 0.00 C ATOM 684 O GLN A 49 -7.974 -4.821 -3.722 1.00 0.00 O ATOM 685 CB GLN A 49 -8.389 -3.637 -6.124 1.00 0.00 C ATOM 686 CG GLN A 49 -8.604 -5.073 -6.573 1.00 0.00 C ATOM 687 CD GLN A 49 -9.999 -5.311 -7.117 1.00 0.00 C ATOM 688 OE1 GLN A 49 -10.733 -4.367 -7.411 1.00 0.00 O ATOM 689 NE2 GLN A 49 -10.373 -6.578 -7.254 1.00 0.00 N ATOM 0 H GLN A 49 -5.462 -2.961 -6.727 1.00 0.00 H new ATOM 0 HA GLN A 49 -6.952 -2.353 -5.174 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -9.193 -3.353 -5.446 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -8.456 -2.980 -6.991 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -7.871 -5.324 -7.340 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -8.427 -5.743 -5.732 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -9.732 -7.329 -6.998 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -11.301 -6.800 -7.615 1.00 0.00 H new ATOM 698 N TYR A 50 -5.810 -4.241 -3.515 1.00 0.00 N ATOM 699 CA TYR A 50 -5.617 -4.984 -2.275 1.00 0.00 C ATOM 700 C TYR A 50 -6.485 -4.415 -1.157 1.00 0.00 C ATOM 701 O TYR A 50 -6.802 -3.225 -1.145 1.00 0.00 O ATOM 702 CB TYR A 50 -4.145 -4.950 -1.860 1.00 0.00 C ATOM 703 CG TYR A 50 -3.932 -5.106 -0.371 1.00 0.00 C ATOM 704 CD1 TYR A 50 -4.037 -6.350 0.239 1.00 0.00 C ATOM 705 CD2 TYR A 50 -3.626 -4.010 0.426 1.00 0.00 C ATOM 706 CE1 TYR A 50 -3.844 -6.498 1.599 1.00 0.00 C ATOM 707 CE2 TYR A 50 -3.430 -4.148 1.786 1.00 0.00 C ATOM 708 CZ TYR A 50 -3.540 -5.394 2.368 1.00 0.00 C ATOM 709 OH TYR A 50 -3.347 -5.536 3.723 1.00 0.00 O ATOM 0 H TYR A 50 -4.980 -3.750 -3.847 1.00 0.00 H new ATOM 0 HA TYR A 50 -5.915 -6.018 -2.451 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -3.611 -5.745 -2.380 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -3.706 -4.006 -2.184 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -4.274 -7.217 -0.361 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -3.540 -3.033 -0.026 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -3.931 -7.472 2.057 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -3.192 -3.285 2.391 1.00 0.00 H new ATOM 0 HH TYR A 50 -2.913 -4.732 4.078 1.00 0.00 H new ATOM 719 N LYS A 51 -6.867 -5.274 -0.218 1.00 0.00 N ATOM 720 CA LYS A 51 -7.697 -4.859 0.907 1.00 0.00 C ATOM 721 C LYS A 51 -6.843 -4.278 2.028 1.00 0.00 C ATOM 722 O LYS A 51 -6.167 -5.010 2.752 1.00 0.00 O ATOM 723 CB LYS A 51 -8.509 -6.045 1.432 1.00 0.00 C ATOM 724 CG LYS A 51 -9.364 -5.708 2.642 1.00 0.00 C ATOM 725 CD LYS A 51 -10.389 -6.795 2.920 1.00 0.00 C ATOM 726 CE LYS A 51 -11.689 -6.539 2.173 1.00 0.00 C ATOM 727 NZ LYS A 51 -12.620 -7.697 2.267 1.00 0.00 N ATOM 0 H LYS A 51 -6.615 -6.262 -0.214 1.00 0.00 H new ATOM 0 HA LYS A 51 -8.380 -4.085 0.557 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -9.153 -6.415 0.634 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -7.827 -6.854 1.693 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -8.725 -5.577 3.515 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -9.874 -4.759 2.475 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -9.983 -7.763 2.626 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -10.587 -6.845 3.991 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -12.172 -5.651 2.579 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -11.471 -6.332 1.125 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -13.494 -7.483 1.745 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -12.169 -8.539 1.856 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -12.848 -7.879 3.265 1.00 0.00 H new ATOM 741 N CYS A 52 -6.878 -2.957 2.169 1.00 0.00 N ATOM 742 CA CYS A 52 -6.108 -2.276 3.203 1.00 0.00 C ATOM 743 C CYS A 52 -6.370 -2.896 4.573 1.00 0.00 C ATOM 744 O CYS A 52 -7.416 -3.498 4.820 1.00 0.00 O ATOM 745 CB CYS A 52 -6.455 -0.787 3.231 1.00 0.00 C ATOM 746 SG CYS A 52 -7.998 -0.399 4.118 1.00 0.00 S ATOM 0 H CYS A 52 -7.432 -2.336 1.579 1.00 0.00 H new ATOM 0 HA CYS A 52 -5.050 -2.391 2.967 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -5.634 -0.242 3.697 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -6.537 -0.425 2.206 1.00 0.00 H new ATOM 0 HG CYS A 52 -8.495 0.711 3.659 1.00 0.00 H new ATOM 751 N PRO A 53 -5.399 -2.747 5.486 1.00 0.00 N ATOM 752 CA PRO A 53 -5.501 -3.284 6.846 1.00 0.00 C ATOM 753 C PRO A 53 -6.538 -2.544 7.685 1.00 0.00 C ATOM 754 O PRO A 53 -6.778 -2.892 8.841 1.00 0.00 O ATOM 755 CB PRO A 53 -4.098 -3.069 7.419 1.00 0.00 C ATOM 756 CG PRO A 53 -3.542 -1.926 6.641 1.00 0.00 C ATOM 757 CD PRO A 53 -4.126 -2.042 5.260 1.00 0.00 C ATOM 0 HA PRO A 53 -5.823 -4.325 6.850 1.00 0.00 H new ATOM 0 HB2 PRO A 53 -4.136 -2.842 8.484 1.00 0.00 H new ATOM 0 HB3 PRO A 53 -3.483 -3.962 7.305 1.00 0.00 H new ATOM 0 HG2 PRO A 53 -3.811 -0.974 7.100 1.00 0.00 H new ATOM 0 HG3 PRO A 53 -2.453 -1.968 6.609 1.00 0.00 H new ATOM 0 HD2 PRO A 53 -4.284 -1.063 4.807 1.00 0.00 H new ATOM 0 HD3 PRO A 53 -3.470 -2.601 4.592 1.00 0.00 H new ATOM 765 N SER A 54 -7.150 -1.522 7.095 1.00 0.00 N ATOM 766 CA SER A 54 -8.159 -0.731 7.789 1.00 0.00 C ATOM 767 C SER A 54 -9.562 -1.238 7.469 1.00 0.00 C ATOM 768 O SER A 54 -10.498 -1.040 8.243 1.00 0.00 O ATOM 769 CB SER A 54 -8.036 0.744 7.402 1.00 0.00 C ATOM 770 OG SER A 54 -6.706 1.205 7.566 1.00 0.00 O ATOM 0 H SER A 54 -6.964 -1.223 6.138 1.00 0.00 H new ATOM 0 HA SER A 54 -7.991 -0.833 8.861 1.00 0.00 H new ATOM 0 HB2 SER A 54 -8.346 0.878 6.366 1.00 0.00 H new ATOM 0 HB3 SER A 54 -8.710 1.342 8.016 1.00 0.00 H new ATOM 0 HG SER A 54 -6.503 1.870 6.876 1.00 0.00 H new ATOM 776 N CYS A 55 -9.699 -1.893 6.321 1.00 0.00 N ATOM 777 CA CYS A 55 -10.987 -2.429 5.895 1.00 0.00 C ATOM 778 C CYS A 55 -11.146 -3.880 6.340 1.00 0.00 C ATOM 779 O CYS A 55 -12.165 -4.254 6.920 1.00 0.00 O ATOM 780 CB CYS A 55 -11.125 -2.332 4.375 1.00 0.00 C ATOM 781 SG CYS A 55 -11.521 -0.660 3.769 1.00 0.00 S ATOM 0 H CYS A 55 -8.934 -2.066 5.669 1.00 0.00 H new ATOM 0 HA CYS A 55 -11.773 -1.836 6.363 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -10.194 -2.663 3.915 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -11.905 -3.020 4.047 1.00 0.00 H new ATOM 0 HG CYS A 55 -10.428 0.037 3.674 1.00 0.00 H new ATOM 786 N SER A 56 -10.131 -4.692 6.064 1.00 0.00 N ATOM 787 CA SER A 56 -10.159 -6.103 6.432 1.00 0.00 C ATOM 788 C SER A 56 -10.364 -6.268 7.935 1.00 0.00 C ATOM 789 O SER A 56 -10.954 -7.248 8.388 1.00 0.00 O ATOM 790 CB SER A 56 -8.860 -6.789 6.005 1.00 0.00 C ATOM 791 OG SER A 56 -8.467 -7.770 6.950 1.00 0.00 O ATOM 0 H SER A 56 -9.279 -4.397 5.587 1.00 0.00 H new ATOM 0 HA SER A 56 -10.996 -6.572 5.915 1.00 0.00 H new ATOM 0 HB2 SER A 56 -8.994 -7.254 5.028 1.00 0.00 H new ATOM 0 HB3 SER A 56 -8.070 -6.045 5.898 1.00 0.00 H new ATOM 0 HG SER A 56 -7.635 -8.195 6.654 1.00 0.00 H new ATOM 797 N ASN A 57 -9.873 -5.302 8.703 1.00 0.00 N ATOM 798 CA ASN A 57 -10.001 -5.339 10.155 1.00 0.00 C ATOM 799 C ASN A 57 -11.199 -4.514 10.617 1.00 0.00 C ATOM 800 O ASN A 57 -11.141 -3.834 11.641 1.00 0.00 O ATOM 801 CB ASN A 57 -8.723 -4.817 10.815 1.00 0.00 C ATOM 802 CG ASN A 57 -8.551 -5.331 12.231 1.00 0.00 C ATOM 803 OD1 ASN A 57 -8.543 -4.557 13.188 1.00 0.00 O ATOM 804 ND2 ASN A 57 -8.413 -6.644 12.370 1.00 0.00 N ATOM 0 H ASN A 57 -9.382 -4.483 8.344 1.00 0.00 H new ATOM 0 HA ASN A 57 -10.159 -6.375 10.454 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -7.861 -5.114 10.217 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -8.743 -3.727 10.827 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -8.294 -7.049 13.299 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -8.426 -7.248 11.548 1.00 0.00 H new