USER MOD reduce.3.24.130724 H: found=0, std=0, add=301, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 294 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 11 CYS SG : rot 179:sc= 0 USER MOD Set 1.2: A 14 HIS : no HE2:sc= -3.74! C(o=-2.9!,f=-3.9!) USER MOD Set 1.3: A 30 THR OG1 : rot 180:sc= 0 USER MOD Set 1.4: A 31 CYS SG : rot -145:sc= 0.944 USER MOD Set 1.5: A 34 CYS SG : rot 89:sc= -0.136 USER MOD Set 2.1: A 23 CYS SG : rot -163:sc= -1.13! USER MOD Set 2.2: A 26 CYS SG : rot -25:sc= -1.56! USER MOD Set 2.3: A 40 HIS : no HD1:sc= -1.01 K(o=-5.1,f=-5.8) USER MOD Set 2.4: A 43 CYS SG : rot -121:sc= -1.35 USER MOD Set 3.1: A 20 ASN : amide:sc= -4.59 K(o=-4.9,f=-19!) USER MOD Set 3.2: A 33 MET CE :methyl -157:sc= -0.325 (180deg=-1.41) USER MOD Single : A 10 MET CE :methyl -126:sc= -5.64! (180deg=-13.2!) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00572) USER MOD Single : A 22 TYR OH : rot 180:sc= -0.66 USER MOD Single : A 25 THR OG1 : rot -130:sc= -1.01 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ -153:sc= -0.01 (180deg=-0.638) USER MOD Single : A 41 LYS NZ :NH3+ 177:sc= 0.00327 (180deg=0.00299) USER MOD ----------------------------------------------------------------- ATOM 97 N MET A 10 12.334 -2.044 0.903 1.00 0.00 N ATOM 98 CA MET A 10 12.009 -1.459 2.198 1.00 0.00 C ATOM 99 C MET A 10 11.702 0.029 2.061 1.00 0.00 C ATOM 100 O MET A 10 11.941 0.629 1.013 1.00 0.00 O ATOM 101 CB MET A 10 13.164 -1.666 3.180 1.00 0.00 C ATOM 102 CG MET A 10 14.319 -0.700 2.971 1.00 0.00 C ATOM 103 SD MET A 10 15.425 -0.622 4.392 1.00 0.00 S ATOM 104 CE MET A 10 14.300 -0.056 5.666 1.00 0.00 C ATOM 0 HA MET A 10 11.121 -1.961 2.583 1.00 0.00 H new ATOM 0 HB2 MET A 10 12.789 -1.557 4.198 1.00 0.00 H new ATOM 0 HB3 MET A 10 13.533 -2.687 3.084 1.00 0.00 H new ATOM 0 HG2 MET A 10 14.886 -1.003 2.091 1.00 0.00 H new ATOM 0 HG3 MET A 10 13.923 0.295 2.769 1.00 0.00 H new ATOM 0 HE1 MET A 10 14.707 0.837 6.140 1.00 0.00 H new ATOM 0 HE2 MET A 10 13.333 0.178 5.220 1.00 0.00 H new ATOM 0 HE3 MET A 10 14.175 -0.838 6.414 1.00 0.00 H new ATOM 114 N CYS A 11 11.171 0.620 3.127 1.00 0.00 N ATOM 115 CA CYS A 11 10.831 2.037 3.126 1.00 0.00 C ATOM 116 C CYS A 11 12.068 2.893 3.383 1.00 0.00 C ATOM 117 O CYS A 11 12.477 3.085 4.529 1.00 0.00 O ATOM 118 CB CYS A 11 9.766 2.328 4.185 1.00 0.00 C ATOM 119 SG CYS A 11 8.937 3.937 3.983 1.00 0.00 S ATOM 0 H CYS A 11 10.967 0.138 4.003 1.00 0.00 H new ATOM 0 HA CYS A 11 10.434 2.290 2.143 1.00 0.00 H new ATOM 0 HB2 CYS A 11 9.015 1.538 4.156 1.00 0.00 H new ATOM 0 HB3 CYS A 11 10.230 2.291 5.171 1.00 0.00 H new ATOM 0 HG CYS A 11 8.038 4.082 4.911 1.00 0.00 H new ATOM 124 N LYS A 12 12.659 3.407 2.310 1.00 0.00 N ATOM 125 CA LYS A 12 13.848 4.244 2.417 1.00 0.00 C ATOM 126 C LYS A 12 13.649 5.341 3.459 1.00 0.00 C ATOM 127 O LYS A 12 14.530 5.598 4.278 1.00 0.00 O ATOM 128 CB LYS A 12 14.181 4.869 1.061 1.00 0.00 C ATOM 129 CG LYS A 12 14.365 3.849 -0.050 1.00 0.00 C ATOM 130 CD LYS A 12 14.624 4.522 -1.387 1.00 0.00 C ATOM 131 CE LYS A 12 15.020 3.511 -2.453 1.00 0.00 C ATOM 132 NZ LYS A 12 13.831 2.943 -3.147 1.00 0.00 N ATOM 0 H LYS A 12 12.333 3.258 1.355 1.00 0.00 H new ATOM 0 HA LYS A 12 14.679 3.613 2.733 1.00 0.00 H new ATOM 0 HB2 LYS A 12 13.384 5.558 0.782 1.00 0.00 H new ATOM 0 HB3 LYS A 12 15.093 5.459 1.156 1.00 0.00 H new ATOM 0 HG2 LYS A 12 15.198 3.190 0.194 1.00 0.00 H new ATOM 0 HG3 LYS A 12 13.475 3.224 -0.123 1.00 0.00 H new ATOM 0 HD2 LYS A 12 13.729 5.057 -1.706 1.00 0.00 H new ATOM 0 HD3 LYS A 12 15.415 5.263 -1.275 1.00 0.00 H new ATOM 0 HE2 LYS A 12 15.672 3.990 -3.183 1.00 0.00 H new ATOM 0 HE3 LYS A 12 15.592 2.705 -1.994 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 14.142 2.259 -3.866 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 13.221 2.464 -2.454 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 13.298 3.709 -3.606 1.00 0.00 H new ATOM 146 N GLU A 13 12.484 5.982 3.422 1.00 0.00 N ATOM 147 CA GLU A 13 12.171 7.050 4.364 1.00 0.00 C ATOM 148 C GLU A 13 12.535 6.643 5.789 1.00 0.00 C ATOM 149 O GLU A 13 13.137 7.418 6.533 1.00 0.00 O ATOM 150 CB GLU A 13 10.685 7.407 4.288 1.00 0.00 C ATOM 151 CG GLU A 13 10.378 8.829 4.726 1.00 0.00 C ATOM 152 CD GLU A 13 10.950 9.868 3.781 1.00 0.00 C ATOM 153 OE1 GLU A 13 10.660 9.791 2.569 1.00 0.00 O ATOM 154 OE2 GLU A 13 11.687 10.758 4.254 1.00 0.00 O ATOM 0 H GLU A 13 11.743 5.780 2.751 1.00 0.00 H new ATOM 0 HA GLU A 13 12.762 7.924 4.092 1.00 0.00 H new ATOM 0 HB2 GLU A 13 10.339 7.268 3.264 1.00 0.00 H new ATOM 0 HB3 GLU A 13 10.121 6.714 4.912 1.00 0.00 H new ATOM 0 HG2 GLU A 13 9.298 8.959 4.792 1.00 0.00 H new ATOM 0 HG3 GLU A 13 10.781 8.992 5.726 1.00 0.00 H new ATOM 161 N HIS A 14 12.165 5.422 6.162 1.00 0.00 N ATOM 162 CA HIS A 14 12.452 4.911 7.498 1.00 0.00 C ATOM 163 C HIS A 14 13.713 4.051 7.491 1.00 0.00 C ATOM 164 O HIS A 14 14.336 3.857 6.448 1.00 0.00 O ATOM 165 CB HIS A 14 11.268 4.097 8.021 1.00 0.00 C ATOM 166 CG HIS A 14 10.117 4.939 8.476 1.00 0.00 C ATOM 167 ND1 HIS A 14 9.177 5.460 7.612 1.00 0.00 N ATOM 168 CD2 HIS A 14 9.755 5.349 9.714 1.00 0.00 C ATOM 169 CE1 HIS A 14 8.288 6.155 8.298 1.00 0.00 C ATOM 170 NE2 HIS A 14 8.616 6.103 9.577 1.00 0.00 N ATOM 0 H HIS A 14 11.666 4.768 5.558 1.00 0.00 H new ATOM 0 HA HIS A 14 12.617 5.762 8.158 1.00 0.00 H new ATOM 0 HB2 HIS A 14 10.926 3.423 7.236 1.00 0.00 H new ATOM 0 HB3 HIS A 14 11.603 3.475 8.851 1.00 0.00 H new ATOM 0 HD1 HIS A 14 9.170 5.329 6.600 1.00 0.00 H new ATOM 0 HD2 HIS A 14 10.267 5.125 10.638 1.00 0.00 H new ATOM 0 HE1 HIS A 14 7.438 6.677 7.884 1.00 0.00 H new ATOM 178 N GLU A 15 14.081 3.540 8.662 1.00 0.00 N ATOM 179 CA GLU A 15 15.268 2.703 8.790 1.00 0.00 C ATOM 180 C GLU A 15 14.883 1.239 8.980 1.00 0.00 C ATOM 181 O GLU A 15 15.141 0.401 8.116 1.00 0.00 O ATOM 182 CB GLU A 15 16.126 3.173 9.966 1.00 0.00 C ATOM 183 CG GLU A 15 17.037 4.340 9.626 1.00 0.00 C ATOM 184 CD GLU A 15 17.604 5.016 10.860 1.00 0.00 C ATOM 185 OE1 GLU A 15 18.131 4.301 11.738 1.00 0.00 O ATOM 186 OE2 GLU A 15 17.521 6.259 10.947 1.00 0.00 O ATOM 0 H GLU A 15 13.575 3.691 9.535 1.00 0.00 H new ATOM 0 HA GLU A 15 15.845 2.792 7.870 1.00 0.00 H new ATOM 0 HB2 GLU A 15 15.472 3.461 10.789 1.00 0.00 H new ATOM 0 HB3 GLU A 15 16.733 2.339 10.318 1.00 0.00 H new ATOM 0 HG2 GLU A 15 17.857 3.986 9.001 1.00 0.00 H new ATOM 0 HG3 GLU A 15 16.481 5.071 9.039 1.00 0.00 H new ATOM 193 N ASP A 16 14.265 0.938 10.117 1.00 0.00 N ATOM 194 CA ASP A 16 13.844 -0.424 10.422 1.00 0.00 C ATOM 195 C ASP A 16 12.324 -0.514 10.519 1.00 0.00 C ATOM 196 O ASP A 16 11.758 -0.440 11.609 1.00 0.00 O ATOM 197 CB ASP A 16 14.480 -0.897 11.730 1.00 0.00 C ATOM 198 CG ASP A 16 13.904 -0.191 12.942 1.00 0.00 C ATOM 199 OD1 ASP A 16 14.241 0.992 13.154 1.00 0.00 O ATOM 200 OD2 ASP A 16 13.118 -0.822 13.679 1.00 0.00 O ATOM 0 H ASP A 16 14.044 1.620 10.843 1.00 0.00 H new ATOM 0 HA ASP A 16 14.177 -1.071 9.611 1.00 0.00 H new ATOM 0 HB2 ASP A 16 14.332 -1.972 11.835 1.00 0.00 H new ATOM 0 HB3 ASP A 16 15.556 -0.726 11.690 1.00 0.00 H new ATOM 205 N GLU A 17 11.671 -0.672 9.372 1.00 0.00 N ATOM 206 CA GLU A 17 10.217 -0.770 9.329 1.00 0.00 C ATOM 207 C GLU A 17 9.777 -2.002 8.543 1.00 0.00 C ATOM 208 O GLU A 17 8.615 -2.405 8.597 1.00 0.00 O ATOM 209 CB GLU A 17 9.617 0.490 8.701 1.00 0.00 C ATOM 210 CG GLU A 17 10.426 1.032 7.534 1.00 0.00 C ATOM 211 CD GLU A 17 10.822 -0.049 6.547 1.00 0.00 C ATOM 212 OE1 GLU A 17 11.873 -0.689 6.757 1.00 0.00 O ATOM 213 OE2 GLU A 17 10.079 -0.254 5.564 1.00 0.00 O ATOM 0 H GLU A 17 12.125 -0.735 8.461 1.00 0.00 H new ATOM 0 HA GLU A 17 9.855 -0.865 10.353 1.00 0.00 H new ATOM 0 HB2 GLU A 17 8.605 0.270 8.360 1.00 0.00 H new ATOM 0 HB3 GLU A 17 9.534 1.263 9.465 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.845 1.795 7.017 1.00 0.00 H new ATOM 0 HG3 GLU A 17 11.324 1.518 7.914 1.00 0.00 H new ATOM 220 N LYS A 18 10.715 -2.596 7.813 1.00 0.00 N ATOM 221 CA LYS A 18 10.427 -3.783 7.016 1.00 0.00 C ATOM 222 C LYS A 18 9.009 -3.732 6.456 1.00 0.00 C ATOM 223 O LYS A 18 8.264 -4.708 6.538 1.00 0.00 O ATOM 224 CB LYS A 18 10.608 -5.046 7.861 1.00 0.00 C ATOM 225 CG LYS A 18 12.024 -5.594 7.840 1.00 0.00 C ATOM 226 CD LYS A 18 12.969 -4.727 8.655 1.00 0.00 C ATOM 227 CE LYS A 18 14.387 -5.278 8.637 1.00 0.00 C ATOM 228 NZ LYS A 18 14.516 -6.506 9.469 1.00 0.00 N ATOM 0 H LYS A 18 11.681 -2.275 7.757 1.00 0.00 H new ATOM 0 HA LYS A 18 11.127 -3.808 6.181 1.00 0.00 H new ATOM 0 HB2 LYS A 18 10.327 -4.827 8.891 1.00 0.00 H new ATOM 0 HB3 LYS A 18 9.924 -5.815 7.501 1.00 0.00 H new ATOM 0 HG2 LYS A 18 12.028 -6.610 8.236 1.00 0.00 H new ATOM 0 HG3 LYS A 18 12.378 -5.651 6.811 1.00 0.00 H new ATOM 0 HD2 LYS A 18 12.967 -3.712 8.258 1.00 0.00 H new ATOM 0 HD3 LYS A 18 12.614 -4.667 9.684 1.00 0.00 H new ATOM 0 HE2 LYS A 18 14.676 -5.503 7.610 1.00 0.00 H new ATOM 0 HE3 LYS A 18 15.077 -4.517 9.003 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 15.504 -6.831 9.458 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 14.232 -6.294 10.447 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 13.902 -7.252 9.084 1.00 0.00 H new ATOM 242 N ILE A 19 8.644 -2.588 5.887 1.00 0.00 N ATOM 243 CA ILE A 19 7.316 -2.412 5.311 1.00 0.00 C ATOM 244 C ILE A 19 6.278 -3.239 6.061 1.00 0.00 C ATOM 245 O ILE A 19 5.558 -4.039 5.464 1.00 0.00 O ATOM 246 CB ILE A 19 7.292 -2.804 3.822 1.00 0.00 C ATOM 247 CG1 ILE A 19 8.411 -2.087 3.065 1.00 0.00 C ATOM 248 CG2 ILE A 19 5.937 -2.476 3.211 1.00 0.00 C ATOM 249 CD1 ILE A 19 8.265 -0.581 3.053 1.00 0.00 C ATOM 0 H ILE A 19 9.248 -1.770 5.812 1.00 0.00 H new ATOM 0 HA ILE A 19 7.069 -1.354 5.403 1.00 0.00 H new ATOM 0 HB ILE A 19 7.456 -3.879 3.741 1.00 0.00 H new ATOM 0 HG12 ILE A 19 9.368 -2.347 3.516 1.00 0.00 H new ATOM 0 HG13 ILE A 19 8.434 -2.450 2.037 1.00 0.00 H new ATOM 0 HG21 ILE A 19 5.935 -2.758 2.158 1.00 0.00 H new ATOM 0 HG22 ILE A 19 5.158 -3.028 3.737 1.00 0.00 H new ATOM 0 HG23 ILE A 19 5.747 -1.406 3.300 1.00 0.00 H new ATOM 0 HD11 ILE A 19 9.093 -0.140 2.499 1.00 0.00 H new ATOM 0 HD12 ILE A 19 7.324 -0.311 2.575 1.00 0.00 H new ATOM 0 HD13 ILE A 19 8.273 -0.207 4.077 1.00 0.00 H new ATOM 261 N ASN A 20 6.205 -3.041 7.373 1.00 0.00 N ATOM 262 CA ASN A 20 5.254 -3.768 8.205 1.00 0.00 C ATOM 263 C ASN A 20 3.993 -4.111 7.417 1.00 0.00 C ATOM 264 O ASN A 20 3.529 -5.251 7.434 1.00 0.00 O ATOM 265 CB ASN A 20 4.888 -2.942 9.439 1.00 0.00 C ATOM 266 CG ASN A 20 4.882 -1.452 9.157 1.00 0.00 C ATOM 267 OD1 ASN A 20 3.940 -0.925 8.565 1.00 0.00 O ATOM 268 ND2 ASN A 20 5.937 -0.765 9.580 1.00 0.00 N ATOM 0 H ASN A 20 6.794 -2.382 7.883 1.00 0.00 H new ATOM 0 HA ASN A 20 5.726 -4.697 8.525 1.00 0.00 H new ATOM 0 HB2 ASN A 20 3.904 -3.245 9.797 1.00 0.00 H new ATOM 0 HB3 ASN A 20 5.598 -3.155 10.239 1.00 0.00 H new ATOM 0 HD21 ASN A 20 5.989 0.241 9.418 1.00 0.00 H new ATOM 0 HD22 ASN A 20 6.695 -1.243 10.067 1.00 0.00 H new ATOM 275 N ILE A 21 3.445 -3.116 6.727 1.00 0.00 N ATOM 276 CA ILE A 21 2.239 -3.312 5.931 1.00 0.00 C ATOM 277 C ILE A 21 2.443 -2.834 4.498 1.00 0.00 C ATOM 278 O ILE A 21 3.483 -2.266 4.163 1.00 0.00 O ATOM 279 CB ILE A 21 1.035 -2.572 6.542 1.00 0.00 C ATOM 280 CG1 ILE A 21 1.326 -1.073 6.640 1.00 0.00 C ATOM 281 CG2 ILE A 21 0.701 -3.143 7.912 1.00 0.00 C ATOM 282 CD1 ILE A 21 0.263 -0.299 7.386 1.00 0.00 C ATOM 0 H ILE A 21 3.817 -2.166 6.703 1.00 0.00 H new ATOM 0 HA ILE A 21 2.033 -4.382 5.928 1.00 0.00 H new ATOM 0 HB ILE A 21 0.172 -2.714 5.891 1.00 0.00 H new ATOM 0 HG12 ILE A 21 2.285 -0.929 7.137 1.00 0.00 H new ATOM 0 HG13 ILE A 21 1.424 -0.664 5.635 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -0.152 -2.609 8.331 1.00 0.00 H new ATOM 0 HG22 ILE A 21 0.456 -4.201 7.815 1.00 0.00 H new ATOM 0 HG23 ILE A 21 1.560 -3.029 8.573 1.00 0.00 H new ATOM 0 HD11 ILE A 21 0.535 0.756 7.416 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -0.694 -0.412 6.877 1.00 0.00 H new ATOM 0 HD13 ILE A 21 0.181 -0.682 8.403 1.00 0.00 H new ATOM 294 N TYR A 22 1.443 -3.065 3.655 1.00 0.00 N ATOM 295 CA TYR A 22 1.511 -2.658 2.257 1.00 0.00 C ATOM 296 C TYR A 22 0.307 -1.802 1.878 1.00 0.00 C ATOM 297 O TYR A 22 -0.825 -2.097 2.263 1.00 0.00 O ATOM 298 CB TYR A 22 1.583 -3.887 1.349 1.00 0.00 C ATOM 299 CG TYR A 22 1.029 -3.649 -0.038 1.00 0.00 C ATOM 300 CD1 TYR A 22 -0.331 -3.773 -0.295 1.00 0.00 C ATOM 301 CD2 TYR A 22 1.866 -3.300 -1.091 1.00 0.00 C ATOM 302 CE1 TYR A 22 -0.841 -3.557 -1.560 1.00 0.00 C ATOM 303 CE2 TYR A 22 1.364 -3.081 -2.359 1.00 0.00 C ATOM 304 CZ TYR A 22 0.010 -3.211 -2.589 1.00 0.00 C ATOM 305 OH TYR A 22 -0.493 -2.994 -3.851 1.00 0.00 O ATOM 0 H TYR A 22 0.575 -3.532 3.916 1.00 0.00 H new ATOM 0 HA TYR A 22 2.414 -2.062 2.123 1.00 0.00 H new ATOM 0 HB2 TYR A 22 2.622 -4.207 1.266 1.00 0.00 H new ATOM 0 HB3 TYR A 22 1.034 -4.705 1.815 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -1.001 -4.043 0.508 1.00 0.00 H new ATOM 0 HD2 TYR A 22 2.927 -3.198 -0.915 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -1.901 -3.658 -1.743 1.00 0.00 H new ATOM 0 HE2 TYR A 22 2.028 -2.809 -3.166 1.00 0.00 H new ATOM 0 HH TYR A 22 0.239 -2.758 -4.459 1.00 0.00 H new ATOM 315 N CYS A 23 0.558 -0.740 1.121 1.00 0.00 N ATOM 316 CA CYS A 23 -0.504 0.161 0.689 1.00 0.00 C ATOM 317 C CYS A 23 -1.237 -0.405 -0.523 1.00 0.00 C ATOM 318 O CYS A 23 -0.627 -1.014 -1.404 1.00 0.00 O ATOM 319 CB CYS A 23 0.072 1.538 0.353 1.00 0.00 C ATOM 320 SG CYS A 23 -1.175 2.863 0.258 1.00 0.00 S ATOM 0 H CYS A 23 1.489 -0.482 0.793 1.00 0.00 H new ATOM 0 HA CYS A 23 -1.216 0.262 1.508 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.812 1.804 1.107 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.596 1.478 -0.601 1.00 0.00 H new ATOM 0 HG CYS A 23 -0.677 3.883 -0.376 1.00 0.00 H new ATOM 325 N LEU A 24 -2.549 -0.201 -0.562 1.00 0.00 N ATOM 326 CA LEU A 24 -3.368 -0.691 -1.666 1.00 0.00 C ATOM 327 C LEU A 24 -3.673 0.429 -2.656 1.00 0.00 C ATOM 328 O LEU A 24 -3.269 0.373 -3.818 1.00 0.00 O ATOM 329 CB LEU A 24 -4.673 -1.286 -1.135 1.00 0.00 C ATOM 330 CG LEU A 24 -4.561 -2.656 -0.465 1.00 0.00 C ATOM 331 CD1 LEU A 24 -3.255 -2.769 0.306 1.00 0.00 C ATOM 332 CD2 LEU A 24 -5.749 -2.898 0.455 1.00 0.00 C ATOM 0 H LEU A 24 -3.069 0.300 0.158 1.00 0.00 H new ATOM 0 HA LEU A 24 -2.807 -1.468 -2.185 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -5.103 -0.587 -0.418 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -5.377 -1.365 -1.964 1.00 0.00 H new ATOM 0 HG LEU A 24 -4.567 -3.421 -1.242 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.194 -3.751 0.776 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.416 -2.641 -0.378 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -3.218 -1.996 1.074 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -5.653 -3.878 0.923 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -5.775 -2.128 1.226 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -6.671 -2.862 -0.125 1.00 0.00 H new ATOM 344 N THR A 25 -4.386 1.448 -2.188 1.00 0.00 N ATOM 345 CA THR A 25 -4.744 2.582 -3.031 1.00 0.00 C ATOM 346 C THR A 25 -3.698 2.813 -4.115 1.00 0.00 C ATOM 347 O THR A 25 -3.910 2.475 -5.279 1.00 0.00 O ATOM 348 CB THR A 25 -4.902 3.871 -2.202 1.00 0.00 C ATOM 349 OG1 THR A 25 -5.989 3.731 -1.280 1.00 0.00 O ATOM 350 CG2 THR A 25 -5.148 5.069 -3.106 1.00 0.00 C ATOM 0 H THR A 25 -4.727 1.511 -1.229 1.00 0.00 H new ATOM 0 HA THR A 25 -5.699 2.340 -3.497 1.00 0.00 H new ATOM 0 HB THR A 25 -3.977 4.037 -1.650 1.00 0.00 H new ATOM 0 HG1 THR A 25 -6.582 4.508 -1.353 1.00 0.00 H new ATOM 0 HG21 THR A 25 -5.256 5.967 -2.498 1.00 0.00 H new ATOM 0 HG22 THR A 25 -4.305 5.191 -3.786 1.00 0.00 H new ATOM 0 HG23 THR A 25 -6.059 4.909 -3.682 1.00 0.00 H new ATOM 358 N CYS A 26 -2.567 3.391 -3.725 1.00 0.00 N ATOM 359 CA CYS A 26 -1.486 3.668 -4.663 1.00 0.00 C ATOM 360 C CYS A 26 -0.838 2.373 -5.145 1.00 0.00 C ATOM 361 O CYS A 26 -0.135 2.357 -6.154 1.00 0.00 O ATOM 362 CB CYS A 26 -0.433 4.566 -4.011 1.00 0.00 C ATOM 363 SG CYS A 26 0.166 3.959 -2.401 1.00 0.00 S ATOM 0 H CYS A 26 -2.375 3.677 -2.765 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.910 4.184 -5.524 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.415 4.665 -4.689 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -0.853 5.563 -3.878 1.00 0.00 H new ATOM 0 HG CYS A 26 -0.738 3.197 -1.861 1.00 0.00 H new ATOM 368 N GLU A 27 -1.082 1.289 -4.414 1.00 0.00 N ATOM 369 CA GLU A 27 -0.522 -0.010 -4.766 1.00 0.00 C ATOM 370 C GLU A 27 0.994 -0.017 -4.586 1.00 0.00 C ATOM 371 O GLU A 27 1.738 -0.361 -5.504 1.00 0.00 O ATOM 372 CB GLU A 27 -0.876 -0.369 -6.211 1.00 0.00 C ATOM 373 CG GLU A 27 -2.359 -0.254 -6.520 1.00 0.00 C ATOM 374 CD GLU A 27 -2.646 -0.257 -8.009 1.00 0.00 C ATOM 375 OE1 GLU A 27 -1.915 -0.944 -8.753 1.00 0.00 O ATOM 376 OE2 GLU A 27 -3.601 0.428 -8.431 1.00 0.00 O ATOM 0 H GLU A 27 -1.663 1.285 -3.576 1.00 0.00 H new ATOM 0 HA GLU A 27 -0.953 -0.755 -4.098 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -0.321 0.284 -6.885 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -0.549 -1.389 -6.414 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -2.890 -1.082 -6.050 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -2.748 0.665 -6.081 1.00 0.00 H new ATOM 383 N VAL A 28 1.444 0.367 -3.396 1.00 0.00 N ATOM 384 CA VAL A 28 2.870 0.406 -3.094 1.00 0.00 C ATOM 385 C VAL A 28 3.139 -0.027 -1.657 1.00 0.00 C ATOM 386 O VAL A 28 2.516 0.454 -0.710 1.00 0.00 O ATOM 387 CB VAL A 28 3.452 1.815 -3.311 1.00 0.00 C ATOM 388 CG1 VAL A 28 2.845 2.459 -4.548 1.00 0.00 C ATOM 389 CG2 VAL A 28 3.221 2.682 -2.082 1.00 0.00 C ATOM 0 H VAL A 28 0.842 0.656 -2.625 1.00 0.00 H new ATOM 0 HA VAL A 28 3.357 -0.289 -3.778 1.00 0.00 H new ATOM 0 HB VAL A 28 4.527 1.725 -3.468 1.00 0.00 H new ATOM 0 HG11 VAL A 28 3.268 3.454 -4.685 1.00 0.00 H new ATOM 0 HG12 VAL A 28 3.066 1.847 -5.422 1.00 0.00 H new ATOM 0 HG13 VAL A 28 1.765 2.538 -4.424 1.00 0.00 H new ATOM 0 HG21 VAL A 28 3.639 3.674 -2.253 1.00 0.00 H new ATOM 0 HG22 VAL A 28 2.151 2.767 -1.892 1.00 0.00 H new ATOM 0 HG23 VAL A 28 3.708 2.227 -1.219 1.00 0.00 H new ATOM 399 N PRO A 29 4.090 -0.958 -1.488 1.00 0.00 N ATOM 400 CA PRO A 29 4.465 -1.476 -0.169 1.00 0.00 C ATOM 401 C PRO A 29 5.194 -0.437 0.676 1.00 0.00 C ATOM 402 O PRO A 29 6.385 -0.192 0.487 1.00 0.00 O ATOM 403 CB PRO A 29 5.395 -2.646 -0.499 1.00 0.00 C ATOM 404 CG PRO A 29 5.957 -2.317 -1.839 1.00 0.00 C ATOM 405 CD PRO A 29 4.873 -1.576 -2.571 1.00 0.00 C ATOM 0 HA PRO A 29 3.593 -1.760 0.421 1.00 0.00 H new ATOM 0 HB2 PRO A 29 6.183 -2.748 0.247 1.00 0.00 H new ATOM 0 HB3 PRO A 29 4.851 -3.591 -0.519 1.00 0.00 H new ATOM 0 HG2 PRO A 29 6.854 -1.705 -1.746 1.00 0.00 H new ATOM 0 HG3 PRO A 29 6.242 -3.222 -2.376 1.00 0.00 H new ATOM 0 HD2 PRO A 29 5.285 -0.827 -3.247 1.00 0.00 H new ATOM 0 HD3 PRO A 29 4.263 -2.249 -3.174 1.00 0.00 H new ATOM 413 N THR A 30 4.471 0.171 1.612 1.00 0.00 N ATOM 414 CA THR A 30 5.049 1.184 2.486 1.00 0.00 C ATOM 415 C THR A 30 4.737 0.890 3.949 1.00 0.00 C ATOM 416 O THR A 30 3.729 0.258 4.265 1.00 0.00 O ATOM 417 CB THR A 30 4.529 2.591 2.135 1.00 0.00 C ATOM 418 OG1 THR A 30 5.218 3.576 2.914 1.00 0.00 O ATOM 419 CG2 THR A 30 3.033 2.694 2.386 1.00 0.00 C ATOM 0 H THR A 30 3.484 -0.021 1.784 1.00 0.00 H new ATOM 0 HA THR A 30 6.128 1.155 2.334 1.00 0.00 H new ATOM 0 HB THR A 30 4.716 2.770 1.076 1.00 0.00 H new ATOM 0 HG1 THR A 30 4.883 4.468 2.684 1.00 0.00 H new ATOM 0 HG21 THR A 30 2.689 3.696 2.131 1.00 0.00 H new ATOM 0 HG22 THR A 30 2.509 1.963 1.770 1.00 0.00 H new ATOM 0 HG23 THR A 30 2.826 2.496 3.438 1.00 0.00 H new ATOM 427 N CYS A 31 5.609 1.353 4.839 1.00 0.00 N ATOM 428 CA CYS A 31 5.428 1.140 6.270 1.00 0.00 C ATOM 429 C CYS A 31 4.121 1.762 6.751 1.00 0.00 C ATOM 430 O CYS A 31 3.407 2.405 5.981 1.00 0.00 O ATOM 431 CB CYS A 31 6.605 1.732 7.048 1.00 0.00 C ATOM 432 SG CYS A 31 6.550 3.546 7.211 1.00 0.00 S ATOM 0 H CYS A 31 6.448 1.878 4.594 1.00 0.00 H new ATOM 0 HA CYS A 31 5.386 0.066 6.450 1.00 0.00 H new ATOM 0 HB2 CYS A 31 6.629 1.289 8.044 1.00 0.00 H new ATOM 0 HB3 CYS A 31 7.534 1.450 6.552 1.00 0.00 H new ATOM 0 HG CYS A 31 7.759 4.023 7.167 1.00 0.00 H new ATOM 437 N SER A 32 3.814 1.567 8.029 1.00 0.00 N ATOM 438 CA SER A 32 2.591 2.106 8.613 1.00 0.00 C ATOM 439 C SER A 32 2.819 3.519 9.143 1.00 0.00 C ATOM 440 O SER A 32 1.895 4.329 9.197 1.00 0.00 O ATOM 441 CB SER A 32 2.097 1.200 9.742 1.00 0.00 C ATOM 442 OG SER A 32 0.711 1.381 9.972 1.00 0.00 O ATOM 0 H SER A 32 4.395 1.040 8.680 1.00 0.00 H new ATOM 0 HA SER A 32 1.832 2.147 7.831 1.00 0.00 H new ATOM 0 HB2 SER A 32 2.294 0.158 9.489 1.00 0.00 H new ATOM 0 HB3 SER A 32 2.652 1.416 10.655 1.00 0.00 H new ATOM 0 HG SER A 32 0.420 0.790 10.697 1.00 0.00 H new ATOM 448 N MET A 33 4.057 3.805 9.533 1.00 0.00 N ATOM 449 CA MET A 33 4.407 5.120 10.057 1.00 0.00 C ATOM 450 C MET A 33 4.093 6.213 9.040 1.00 0.00 C ATOM 451 O MET A 33 3.741 7.334 9.408 1.00 0.00 O ATOM 452 CB MET A 33 5.890 5.165 10.430 1.00 0.00 C ATOM 453 CG MET A 33 6.390 3.891 11.091 1.00 0.00 C ATOM 454 SD MET A 33 5.331 3.350 12.447 1.00 0.00 S ATOM 455 CE MET A 33 5.022 1.650 11.977 1.00 0.00 C ATOM 0 H MET A 33 4.834 3.145 9.496 1.00 0.00 H new ATOM 0 HA MET A 33 3.809 5.298 10.951 1.00 0.00 H new ATOM 0 HB2 MET A 33 6.477 5.352 9.531 1.00 0.00 H new ATOM 0 HB3 MET A 33 6.061 6.005 11.103 1.00 0.00 H new ATOM 0 HG2 MET A 33 6.451 3.099 10.345 1.00 0.00 H new ATOM 0 HG3 MET A 33 7.400 4.054 11.467 1.00 0.00 H new ATOM 0 HE1 MET A 33 4.101 1.304 12.447 1.00 0.00 H new ATOM 0 HE2 MET A 33 4.924 1.584 10.893 1.00 0.00 H new ATOM 0 HE3 MET A 33 5.853 1.025 12.305 1.00 0.00 H new ATOM 465 N CYS A 34 4.223 5.879 7.761 1.00 0.00 N ATOM 466 CA CYS A 34 3.954 6.831 6.690 1.00 0.00 C ATOM 467 C CYS A 34 2.457 6.932 6.416 1.00 0.00 C ATOM 468 O CYS A 34 1.982 7.919 5.853 1.00 0.00 O ATOM 469 CB CYS A 34 4.691 6.418 5.415 1.00 0.00 C ATOM 470 SG CYS A 34 6.491 6.693 5.474 1.00 0.00 S ATOM 0 H CYS A 34 4.513 4.955 7.440 1.00 0.00 H new ATOM 0 HA CYS A 34 4.314 7.809 7.008 1.00 0.00 H new ATOM 0 HB2 CYS A 34 4.502 5.362 5.225 1.00 0.00 H new ATOM 0 HB3 CYS A 34 4.277 6.973 4.573 1.00 0.00 H new ATOM 0 HG CYS A 34 7.074 5.644 5.974 1.00 0.00 H new ATOM 475 N LYS A 35 1.717 5.904 6.817 1.00 0.00 N ATOM 476 CA LYS A 35 0.273 5.876 6.617 1.00 0.00 C ATOM 477 C LYS A 35 -0.450 6.568 7.768 1.00 0.00 C ATOM 478 O LYS A 35 -1.243 7.485 7.554 1.00 0.00 O ATOM 479 CB LYS A 35 -0.217 4.432 6.488 1.00 0.00 C ATOM 480 CG LYS A 35 -1.698 4.317 6.170 1.00 0.00 C ATOM 481 CD LYS A 35 -2.540 4.290 7.435 1.00 0.00 C ATOM 482 CE LYS A 35 -2.380 2.975 8.182 1.00 0.00 C ATOM 483 NZ LYS A 35 -3.549 2.692 9.061 1.00 0.00 N ATOM 0 H LYS A 35 2.094 5.079 7.283 1.00 0.00 H new ATOM 0 HA LYS A 35 0.049 6.413 5.695 1.00 0.00 H new ATOM 0 HB2 LYS A 35 0.354 3.932 5.705 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -0.012 3.903 7.419 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -2.003 5.157 5.547 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -1.878 3.410 5.593 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -2.250 5.116 8.084 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -3.589 4.439 7.179 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -2.259 2.162 7.466 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -1.472 3.007 8.784 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -3.248 2.094 9.857 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -3.933 3.587 9.427 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -4.283 2.198 8.514 1.00 0.00 H new ATOM 497 N VAL A 36 -0.170 6.124 8.989 1.00 0.00 N ATOM 498 CA VAL A 36 -0.791 6.703 10.174 1.00 0.00 C ATOM 499 C VAL A 36 -0.050 7.956 10.627 1.00 0.00 C ATOM 500 O VAL A 36 -0.619 8.820 11.294 1.00 0.00 O ATOM 501 CB VAL A 36 -0.830 5.694 11.337 1.00 0.00 C ATOM 502 CG1 VAL A 36 -1.655 4.473 10.959 1.00 0.00 C ATOM 503 CG2 VAL A 36 0.581 5.291 11.739 1.00 0.00 C ATOM 0 H VAL A 36 0.483 5.365 9.183 1.00 0.00 H new ATOM 0 HA VAL A 36 -1.812 6.968 9.898 1.00 0.00 H new ATOM 0 HB VAL A 36 -1.305 6.172 12.194 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -1.671 3.772 11.793 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -2.674 4.781 10.725 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -1.212 3.990 10.088 1.00 0.00 H new ATOM 0 HG21 VAL A 36 0.535 4.578 12.562 1.00 0.00 H new ATOM 0 HG22 VAL A 36 1.085 4.832 10.888 1.00 0.00 H new ATOM 0 HG23 VAL A 36 1.136 6.175 12.055 1.00 0.00 H new ATOM 513 N PHE A 37 1.224 8.048 10.260 1.00 0.00 N ATOM 514 CA PHE A 37 2.044 9.196 10.629 1.00 0.00 C ATOM 515 C PHE A 37 2.855 9.691 9.435 1.00 0.00 C ATOM 516 O PHE A 37 4.066 9.889 9.532 1.00 0.00 O ATOM 517 CB PHE A 37 2.983 8.830 11.780 1.00 0.00 C ATOM 518 CG PHE A 37 2.330 7.989 12.841 1.00 0.00 C ATOM 519 CD1 PHE A 37 1.207 8.444 13.511 1.00 0.00 C ATOM 520 CD2 PHE A 37 2.841 6.743 13.167 1.00 0.00 C ATOM 521 CE1 PHE A 37 0.605 7.673 14.487 1.00 0.00 C ATOM 522 CE2 PHE A 37 2.244 5.966 14.142 1.00 0.00 C ATOM 523 CZ PHE A 37 1.124 6.432 14.802 1.00 0.00 C ATOM 0 H PHE A 37 1.711 7.342 9.708 1.00 0.00 H new ATOM 0 HA PHE A 37 1.379 9.997 10.952 1.00 0.00 H new ATOM 0 HB2 PHE A 37 3.843 8.293 11.380 1.00 0.00 H new ATOM 0 HB3 PHE A 37 3.362 9.745 12.235 1.00 0.00 H new ATOM 0 HD1 PHE A 37 0.797 9.413 13.268 1.00 0.00 H new ATOM 0 HD2 PHE A 37 3.716 6.374 12.653 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -0.270 8.040 15.003 1.00 0.00 H new ATOM 0 HE2 PHE A 37 2.653 4.997 14.387 1.00 0.00 H new ATOM 0 HZ PHE A 37 0.654 5.827 15.563 1.00 0.00 H new ATOM 533 N GLY A 38 2.178 9.888 8.307 1.00 0.00 N ATOM 534 CA GLY A 38 2.851 10.357 7.110 1.00 0.00 C ATOM 535 C GLY A 38 1.904 11.036 6.141 1.00 0.00 C ATOM 536 O GLY A 38 0.974 11.730 6.555 1.00 0.00 O ATOM 0 H GLY A 38 1.176 9.731 8.201 1.00 0.00 H new ATOM 0 HA2 GLY A 38 3.641 11.054 7.390 1.00 0.00 H new ATOM 0 HA3 GLY A 38 3.332 9.514 6.613 1.00 0.00 H new ATOM 540 N ILE A 39 2.141 10.839 4.849 1.00 0.00 N ATOM 541 CA ILE A 39 1.301 11.439 3.819 1.00 0.00 C ATOM 542 C ILE A 39 0.216 10.470 3.361 1.00 0.00 C ATOM 543 O ILE A 39 -0.888 10.882 3.003 1.00 0.00 O ATOM 544 CB ILE A 39 2.133 11.874 2.598 1.00 0.00 C ATOM 545 CG1 ILE A 39 2.796 10.659 1.946 1.00 0.00 C ATOM 546 CG2 ILE A 39 3.180 12.899 3.008 1.00 0.00 C ATOM 547 CD1 ILE A 39 1.972 10.044 0.836 1.00 0.00 C ATOM 0 H ILE A 39 2.907 10.269 4.490 1.00 0.00 H new ATOM 0 HA ILE A 39 0.835 12.318 4.264 1.00 0.00 H new ATOM 0 HB ILE A 39 1.467 12.336 1.869 1.00 0.00 H new ATOM 0 HG12 ILE A 39 3.766 10.955 1.546 1.00 0.00 H new ATOM 0 HG13 ILE A 39 2.983 9.904 2.710 1.00 0.00 H new ATOM 0 HG21 ILE A 39 3.760 13.196 2.134 1.00 0.00 H new ATOM 0 HG22 ILE A 39 2.686 13.774 3.431 1.00 0.00 H new ATOM 0 HG23 ILE A 39 3.845 12.462 3.753 1.00 0.00 H new ATOM 0 HD11 ILE A 39 2.503 9.188 0.420 1.00 0.00 H new ATOM 0 HD12 ILE A 39 1.012 9.716 1.234 1.00 0.00 H new ATOM 0 HD13 ILE A 39 1.806 10.784 0.053 1.00 0.00 H new ATOM 559 N HIS A 40 0.536 9.180 3.378 1.00 0.00 N ATOM 560 CA HIS A 40 -0.413 8.152 2.967 1.00 0.00 C ATOM 561 C HIS A 40 -1.598 8.091 3.927 1.00 0.00 C ATOM 562 O HIS A 40 -1.732 7.146 4.705 1.00 0.00 O ATOM 563 CB HIS A 40 0.276 6.788 2.903 1.00 0.00 C ATOM 564 CG HIS A 40 1.304 6.688 1.818 1.00 0.00 C ATOM 565 ND1 HIS A 40 1.020 6.222 0.552 1.00 0.00 N ATOM 566 CD2 HIS A 40 2.622 7.000 1.815 1.00 0.00 C ATOM 567 CE1 HIS A 40 2.118 6.249 -0.182 1.00 0.00 C ATOM 568 NE2 HIS A 40 3.104 6.717 0.561 1.00 0.00 N ATOM 0 H HIS A 40 1.445 8.822 3.672 1.00 0.00 H new ATOM 0 HA HIS A 40 -0.784 8.411 1.975 1.00 0.00 H new ATOM 0 HB2 HIS A 40 0.751 6.584 3.863 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -0.478 6.016 2.751 1.00 0.00 H new ATOM 0 HD2 HIS A 40 3.188 7.397 2.644 1.00 0.00 H new ATOM 0 HE1 HIS A 40 2.196 5.941 -1.214 1.00 0.00 H new ATOM 0 HE2 HIS A 40 4.068 6.847 0.253 1.00 0.00 H new ATOM 576 N LYS A 41 -2.454 9.105 3.868 1.00 0.00 N ATOM 577 CA LYS A 41 -3.627 9.168 4.731 1.00 0.00 C ATOM 578 C LYS A 41 -4.883 8.749 3.973 1.00 0.00 C ATOM 579 O LYS A 41 -5.743 8.054 4.513 1.00 0.00 O ATOM 580 CB LYS A 41 -3.802 10.583 5.287 1.00 0.00 C ATOM 581 CG LYS A 41 -2.611 11.072 6.091 1.00 0.00 C ATOM 582 CD LYS A 41 -2.462 10.302 7.392 1.00 0.00 C ATOM 583 CE LYS A 41 -3.254 10.950 8.518 1.00 0.00 C ATOM 584 NZ LYS A 41 -3.300 10.089 9.731 1.00 0.00 N ATOM 0 H LYS A 41 -2.357 9.895 3.231 1.00 0.00 H new ATOM 0 HA LYS A 41 -3.475 8.476 5.559 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -3.978 11.270 4.459 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -4.691 10.609 5.917 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -1.702 10.966 5.498 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -2.728 12.134 6.307 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -2.802 9.276 7.250 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -1.409 10.253 7.668 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -2.805 11.910 8.771 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -4.270 11.152 8.178 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -3.805 10.587 10.491 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -3.796 9.203 9.509 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -2.331 9.875 10.042 1.00 0.00 H new ATOM 598 N ALA A 42 -4.981 9.176 2.718 1.00 0.00 N ATOM 599 CA ALA A 42 -6.130 8.842 1.885 1.00 0.00 C ATOM 600 C ALA A 42 -5.915 7.518 1.160 1.00 0.00 C ATOM 601 O ALA A 42 -6.379 7.332 0.034 1.00 0.00 O ATOM 602 CB ALA A 42 -6.398 9.956 0.885 1.00 0.00 C ATOM 0 H ALA A 42 -4.279 9.754 2.256 1.00 0.00 H new ATOM 0 HA ALA A 42 -6.999 8.734 2.534 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -7.258 9.693 0.270 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -6.604 10.883 1.420 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -5.524 10.091 0.248 1.00 0.00 H new ATOM 608 N CYS A 43 -5.210 6.599 1.811 1.00 0.00 N ATOM 609 CA CYS A 43 -4.933 5.292 1.228 1.00 0.00 C ATOM 610 C CYS A 43 -5.491 4.175 2.106 1.00 0.00 C ATOM 611 O CYS A 43 -6.065 4.433 3.164 1.00 0.00 O ATOM 612 CB CYS A 43 -3.427 5.103 1.040 1.00 0.00 C ATOM 613 SG CYS A 43 -2.745 5.965 -0.413 1.00 0.00 S ATOM 0 H CYS A 43 -4.820 6.736 2.743 1.00 0.00 H new ATOM 0 HA CYS A 43 -5.423 5.245 0.255 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -2.913 5.457 1.934 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -3.214 4.038 0.950 1.00 0.00 H new ATOM 0 HG CYS A 43 -2.186 5.101 -1.207 1.00 0.00 H new ATOM 618 N GLU A 44 -5.317 2.935 1.659 1.00 0.00 N ATOM 619 CA GLU A 44 -5.804 1.780 2.405 1.00 0.00 C ATOM 620 C GLU A 44 -4.722 0.710 2.516 1.00 0.00 C ATOM 621 O GLU A 44 -4.330 0.101 1.521 1.00 0.00 O ATOM 622 CB GLU A 44 -7.046 1.196 1.729 1.00 0.00 C ATOM 623 CG GLU A 44 -8.031 2.250 1.251 1.00 0.00 C ATOM 624 CD GLU A 44 -8.181 3.396 2.232 1.00 0.00 C ATOM 625 OE1 GLU A 44 -8.211 3.132 3.452 1.00 0.00 O ATOM 626 OE2 GLU A 44 -8.269 4.557 1.780 1.00 0.00 O ATOM 0 H GLU A 44 -4.843 2.705 0.786 1.00 0.00 H new ATOM 0 HA GLU A 44 -6.068 2.112 3.409 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -6.735 0.589 0.879 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -7.551 0.530 2.429 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -7.700 2.641 0.289 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -9.004 1.786 1.089 1.00 0.00 H new ATOM 633 N VAL A 45 -4.243 0.486 3.736 1.00 0.00 N ATOM 634 CA VAL A 45 -3.207 -0.510 3.980 1.00 0.00 C ATOM 635 C VAL A 45 -3.817 -1.866 4.318 1.00 0.00 C ATOM 636 O VAL A 45 -4.955 -1.948 4.778 1.00 0.00 O ATOM 637 CB VAL A 45 -2.273 -0.080 5.126 1.00 0.00 C ATOM 638 CG1 VAL A 45 -1.472 1.151 4.729 1.00 0.00 C ATOM 639 CG2 VAL A 45 -3.071 0.180 6.395 1.00 0.00 C ATOM 0 H VAL A 45 -4.556 0.981 4.571 1.00 0.00 H new ATOM 0 HA VAL A 45 -2.627 -0.594 3.061 1.00 0.00 H new ATOM 0 HB VAL A 45 -1.573 -0.892 5.324 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -0.818 1.440 5.551 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -0.870 0.925 3.849 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -2.153 1.971 4.502 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -2.395 0.483 7.194 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -3.796 0.973 6.213 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -3.595 -0.730 6.688 1.00 0.00 H new ATOM 649 N ALA A 46 -3.051 -2.927 4.088 1.00 0.00 N ATOM 650 CA ALA A 46 -3.515 -4.280 4.370 1.00 0.00 C ATOM 651 C ALA A 46 -2.353 -5.189 4.756 1.00 0.00 C ATOM 652 O ALA A 46 -1.186 -4.885 4.509 1.00 0.00 O ATOM 653 CB ALA A 46 -4.254 -4.846 3.167 1.00 0.00 C ATOM 0 H ALA A 46 -2.106 -2.876 3.707 1.00 0.00 H new ATOM 0 HA ALA A 46 -4.202 -4.234 5.215 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -4.595 -5.857 3.392 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -5.113 -4.216 2.938 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -3.584 -4.872 2.308 1.00 0.00 H new ATOM 659 N PRO A 47 -2.677 -6.333 5.378 1.00 0.00 N ATOM 660 CA PRO A 47 -1.674 -7.310 5.811 1.00 0.00 C ATOM 661 C PRO A 47 -1.013 -8.022 4.636 1.00 0.00 C ATOM 662 O PRO A 47 -1.634 -8.851 3.971 1.00 0.00 O ATOM 663 CB PRO A 47 -2.484 -8.301 6.650 1.00 0.00 C ATOM 664 CG PRO A 47 -3.875 -8.193 6.127 1.00 0.00 C ATOM 665 CD PRO A 47 -4.048 -6.760 5.705 1.00 0.00 C ATOM 0 HA PRO A 47 -0.855 -6.840 6.355 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -2.099 -9.315 6.545 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -2.439 -8.051 7.710 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -4.029 -8.869 5.286 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -4.602 -8.465 6.892 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -4.712 -6.672 4.845 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -4.478 -6.155 6.503 1.00 0.00 H new ATOM 673 N LEU A 48 0.250 -7.693 4.387 1.00 0.00 N ATOM 674 CA LEU A 48 0.997 -8.302 3.291 1.00 0.00 C ATOM 675 C LEU A 48 0.506 -9.720 3.020 1.00 0.00 C ATOM 676 O LEU A 48 0.204 -10.075 1.881 1.00 0.00 O ATOM 677 CB LEU A 48 2.492 -8.321 3.615 1.00 0.00 C ATOM 678 CG LEU A 48 3.295 -7.107 3.147 1.00 0.00 C ATOM 679 CD1 LEU A 48 3.347 -7.055 1.628 1.00 0.00 C ATOM 680 CD2 LEU A 48 2.699 -5.824 3.707 1.00 0.00 C ATOM 0 H LEU A 48 0.778 -7.009 4.928 1.00 0.00 H new ATOM 0 HA LEU A 48 0.833 -7.703 2.395 1.00 0.00 H new ATOM 0 HB2 LEU A 48 2.608 -8.414 4.695 1.00 0.00 H new ATOM 0 HB3 LEU A 48 2.929 -9.215 3.169 1.00 0.00 H new ATOM 0 HG LEU A 48 4.314 -7.203 3.522 1.00 0.00 H new ATOM 0 HD11 LEU A 48 3.923 -6.184 1.313 1.00 0.00 H new ATOM 0 HD12 LEU A 48 3.822 -7.960 1.249 1.00 0.00 H new ATOM 0 HD13 LEU A 48 2.334 -6.983 1.232 1.00 0.00 H new ATOM 0 HD21 LEU A 48 3.284 -4.971 3.363 1.00 0.00 H new ATOM 0 HD22 LEU A 48 1.670 -5.721 3.363 1.00 0.00 H new ATOM 0 HD23 LEU A 48 2.716 -5.860 4.796 1.00 0.00 H new