USER MOD reduce.3.24.130724 H: found=0, std=0, add=368, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 361 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 311 CYS SG : rot 32:sc= -3.77! USER MOD Set 1.2: A 314 CYS SG : rot -59:sc= -0.758! USER MOD Set 1.3: A 337 CYS SG : rot -121:sc= 2.21 USER MOD Set 1.4: A 339 SER OG : rot 180:sc= 0.015 USER MOD Set 1.5: A 340 CYS SG : rot 70:sc= 1.42 USER MOD Set 2.1: A 302 CYS SG : rot 180:sc= 0.295 USER MOD Set 2.2: A 319 HIS : no HE2:sc= -3.04! C(o=-5.2!,f=-6.6!) USER MOD Set 2.3: A 322 CYS SG : rot -155:sc= -2.45! USER MOD Set 3.1: A 295 ASN : amide:sc= -2.43! K(o=-0.48!,f=-3) USER MOD Set 3.2: B 4 LYS NZ :NH3+ 163:sc= 1.95 (180deg=1.07) USER MOD Single : A 299 CYS SG : rot -175:sc= -5.06! USER MOD Single : A 310 CYS SG : rot 108:sc= -3.01! USER MOD Single : A 324 SER OG : rot 180:sc= 0 USER MOD Single : A 332 SER OG : rot 180:sc= 0 USER MOD Single : A 334 THR OG1 : rot 48:sc= 0.0398 USER MOD Single : A 338 SER OG : rot 180:sc= 0.00139 USER MOD Single : B 1 ALA N :NH3+ -117:sc= 1.19 (180deg=0.09) USER MOD Single : B 3 THR OG1 : rot 140:sc= 0.0561 USER MOD ----------------------------------------------------------------- ATOM 86 N ASN A 295 6.282 -8.776 0.803 1.00 0.40 N ATOM 87 CA ASN A 295 6.220 -7.382 0.416 1.00 0.28 C ATOM 88 C ASN A 295 7.318 -7.064 -0.584 1.00 0.27 C ATOM 89 O ASN A 295 8.468 -7.472 -0.411 1.00 0.33 O ATOM 90 CB ASN A 295 6.335 -6.476 1.648 1.00 0.26 C ATOM 91 CG ASN A 295 7.352 -6.966 2.671 1.00 0.37 C ATOM 92 OD1 ASN A 295 8.352 -7.598 2.325 1.00 1.07 O ATOM 93 ND2 ASN A 295 7.116 -6.665 3.938 1.00 1.25 N ATOM 0 HA ASN A 295 5.256 -7.196 -0.057 1.00 0.28 H new ATOM 0 HB2 ASN A 295 6.611 -5.472 1.326 1.00 0.26 H new ATOM 0 HB3 ASN A 295 5.358 -6.401 2.126 1.00 0.26 H new ATOM 0 HD21 ASN A 295 7.772 -6.958 4.662 1.00 1.25 H new ATOM 0 HD22 ASN A 295 6.278 -6.140 4.190 1.00 1.25 H new ATOM 100 N GLU A 296 6.956 -6.338 -1.624 1.00 0.26 N ATOM 101 CA GLU A 296 7.898 -5.989 -2.675 1.00 0.31 C ATOM 102 C GLU A 296 8.877 -4.942 -2.164 1.00 0.23 C ATOM 103 O GLU A 296 8.496 -4.023 -1.441 1.00 0.31 O ATOM 104 CB GLU A 296 7.158 -5.497 -3.923 1.00 0.47 C ATOM 105 CG GLU A 296 6.210 -6.539 -4.504 1.00 0.63 C ATOM 106 CD GLU A 296 5.616 -6.131 -5.836 1.00 0.83 C ATOM 107 OE1 GLU A 296 4.670 -5.318 -5.850 1.00 1.11 O ATOM 108 OE2 GLU A 296 6.080 -6.641 -6.880 1.00 0.98 O ATOM 0 H GLU A 296 6.013 -5.976 -1.766 1.00 0.26 H new ATOM 0 HA GLU A 296 8.462 -6.878 -2.957 1.00 0.31 H new ATOM 0 HB2 GLU A 296 6.593 -4.599 -3.673 1.00 0.47 H new ATOM 0 HB3 GLU A 296 7.887 -5.214 -4.682 1.00 0.47 H new ATOM 0 HG2 GLU A 296 6.746 -7.480 -4.626 1.00 0.63 H new ATOM 0 HG3 GLU A 296 5.403 -6.722 -3.795 1.00 0.63 H new ATOM 115 N ASP A 297 10.141 -5.095 -2.524 1.00 0.22 N ATOM 116 CA ASP A 297 11.203 -4.269 -1.956 1.00 0.20 C ATOM 117 C ASP A 297 11.427 -3.009 -2.769 1.00 0.19 C ATOM 118 O ASP A 297 12.416 -2.299 -2.570 1.00 0.30 O ATOM 119 CB ASP A 297 12.512 -5.049 -1.863 1.00 0.28 C ATOM 120 CG ASP A 297 12.362 -6.349 -1.095 1.00 0.37 C ATOM 121 OD1 ASP A 297 12.292 -6.305 0.152 1.00 0.45 O ATOM 122 OD2 ASP A 297 12.327 -7.422 -1.734 1.00 0.49 O ATOM 0 H ASP A 297 10.460 -5.782 -3.207 1.00 0.22 H new ATOM 0 HA ASP A 297 10.881 -3.984 -0.954 1.00 0.20 H new ATOM 0 HB2 ASP A 297 12.875 -5.265 -2.868 1.00 0.28 H new ATOM 0 HB3 ASP A 297 13.266 -4.429 -1.378 1.00 0.28 H new ATOM 127 N GLU A 298 10.512 -2.725 -3.678 1.00 0.21 N ATOM 128 CA GLU A 298 10.581 -1.514 -4.467 1.00 0.25 C ATOM 129 C GLU A 298 9.188 -0.933 -4.659 1.00 0.25 C ATOM 130 O GLU A 298 8.223 -1.648 -4.925 1.00 0.40 O ATOM 131 CB GLU A 298 11.290 -1.751 -5.808 1.00 0.42 C ATOM 132 CG GLU A 298 11.292 -3.197 -6.287 1.00 0.89 C ATOM 133 CD GLU A 298 9.934 -3.675 -6.745 1.00 1.81 C ATOM 134 OE1 GLU A 298 9.432 -3.154 -7.761 1.00 2.25 O ATOM 135 OE2 GLU A 298 9.380 -4.594 -6.115 1.00 2.53 O ATOM 0 H GLU A 298 9.711 -3.320 -3.887 1.00 0.21 H new ATOM 0 HA GLU A 298 11.181 -0.785 -3.923 1.00 0.25 H new ATOM 0 HB2 GLU A 298 10.813 -1.133 -6.568 1.00 0.42 H new ATOM 0 HB3 GLU A 298 12.322 -1.411 -5.722 1.00 0.42 H new ATOM 0 HG2 GLU A 298 12.002 -3.300 -7.108 1.00 0.89 H new ATOM 0 HG3 GLU A 298 11.643 -3.840 -5.480 1.00 0.89 H new ATOM 142 N CYS A 299 9.103 0.373 -4.476 1.00 0.18 N ATOM 143 CA CYS A 299 7.838 1.089 -4.498 1.00 0.17 C ATOM 144 C CYS A 299 7.118 0.937 -5.836 1.00 0.18 C ATOM 145 O CYS A 299 7.724 1.049 -6.895 1.00 0.21 O ATOM 146 CB CYS A 299 8.102 2.563 -4.213 1.00 0.17 C ATOM 147 SG CYS A 299 6.627 3.625 -4.292 1.00 0.17 S ATOM 0 H CYS A 299 9.913 0.970 -4.307 1.00 0.18 H new ATOM 0 HA CYS A 299 7.189 0.663 -3.733 1.00 0.17 H new ATOM 0 HB2 CYS A 299 8.547 2.654 -3.222 1.00 0.17 H new ATOM 0 HB3 CYS A 299 8.838 2.932 -4.928 1.00 0.17 H new ATOM 0 HG CYS A 299 6.978 4.867 -4.137 1.00 0.17 H new ATOM 152 N ALA A 300 5.805 0.723 -5.769 1.00 0.21 N ATOM 153 CA ALA A 300 4.972 0.585 -6.964 1.00 0.26 C ATOM 154 C ALA A 300 4.888 1.903 -7.736 1.00 0.26 C ATOM 155 O ALA A 300 4.396 1.945 -8.862 1.00 0.31 O ATOM 156 CB ALA A 300 3.583 0.112 -6.581 1.00 0.31 C ATOM 0 H ALA A 300 5.291 0.641 -4.892 1.00 0.21 H new ATOM 0 HA ALA A 300 5.435 -0.157 -7.615 1.00 0.26 H new ATOM 0 HB1 ALA A 300 2.972 0.013 -7.478 1.00 0.31 H new ATOM 0 HB2 ALA A 300 3.653 -0.854 -6.081 1.00 0.31 H new ATOM 0 HB3 ALA A 300 3.125 0.837 -5.908 1.00 0.31 H new ATOM 162 N VAL A 301 5.351 2.976 -7.108 1.00 0.22 N ATOM 163 CA VAL A 301 5.370 4.292 -7.738 1.00 0.23 C ATOM 164 C VAL A 301 6.590 4.455 -8.647 1.00 0.25 C ATOM 165 O VAL A 301 6.463 4.516 -9.869 1.00 0.31 O ATOM 166 CB VAL A 301 5.360 5.428 -6.682 1.00 0.20 C ATOM 167 CG1 VAL A 301 5.539 6.793 -7.334 1.00 0.22 C ATOM 168 CG2 VAL A 301 4.073 5.399 -5.872 1.00 0.22 C ATOM 0 H VAL A 301 5.721 2.961 -6.157 1.00 0.22 H new ATOM 0 HA VAL A 301 4.465 4.365 -8.341 1.00 0.23 H new ATOM 0 HB VAL A 301 6.202 5.259 -6.010 1.00 0.20 H new ATOM 0 HG11 VAL A 301 5.527 7.567 -6.567 1.00 0.22 H new ATOM 0 HG12 VAL A 301 6.491 6.821 -7.864 1.00 0.22 H new ATOM 0 HG13 VAL A 301 4.727 6.969 -8.039 1.00 0.22 H new ATOM 0 HG21 VAL A 301 4.087 6.204 -5.137 1.00 0.22 H new ATOM 0 HG22 VAL A 301 3.221 5.531 -6.538 1.00 0.22 H new ATOM 0 HG23 VAL A 301 3.988 4.441 -5.359 1.00 0.22 H new ATOM 178 N CYS A 302 7.773 4.487 -8.047 1.00 0.25 N ATOM 179 CA CYS A 302 8.996 4.811 -8.781 1.00 0.31 C ATOM 180 C CYS A 302 9.981 3.648 -8.793 1.00 0.29 C ATOM 181 O CYS A 302 11.095 3.777 -9.302 1.00 0.33 O ATOM 182 CB CYS A 302 9.651 6.041 -8.157 1.00 0.34 C ATOM 183 SG CYS A 302 9.839 5.926 -6.347 1.00 0.29 S ATOM 0 H CYS A 302 7.915 4.293 -7.056 1.00 0.25 H new ATOM 0 HA CYS A 302 8.722 5.016 -9.816 1.00 0.31 H new ATOM 0 HB2 CYS A 302 10.633 6.188 -8.608 1.00 0.34 H new ATOM 0 HB3 CYS A 302 9.055 6.921 -8.397 1.00 0.34 H new ATOM 0 HG CYS A 302 10.404 7.008 -5.900 1.00 0.29 H new ATOM 188 N ARG A 303 9.558 2.518 -8.231 1.00 0.27 N ATOM 189 CA ARG A 303 10.382 1.310 -8.165 1.00 0.30 C ATOM 190 C ARG A 303 11.702 1.560 -7.437 1.00 0.26 C ATOM 191 O ARG A 303 12.718 0.932 -7.727 1.00 0.29 O ATOM 192 CB ARG A 303 10.616 0.746 -9.571 1.00 0.41 C ATOM 193 CG ARG A 303 9.325 0.334 -10.257 1.00 0.54 C ATOM 194 CD ARG A 303 8.617 -0.753 -9.465 1.00 0.66 C ATOM 195 NE ARG A 303 7.232 -0.946 -9.891 1.00 1.24 N ATOM 196 CZ ARG A 303 6.426 -1.882 -9.384 1.00 1.48 C ATOM 197 NH1 ARG A 303 6.881 -2.754 -8.490 1.00 1.13 N ATOM 198 NH2 ARG A 303 5.160 -1.956 -9.776 1.00 2.38 N ATOM 0 H ARG A 303 8.636 2.412 -7.809 1.00 0.27 H new ATOM 0 HA ARG A 303 9.838 0.566 -7.583 1.00 0.30 H new ATOM 0 HB2 ARG A 303 11.123 1.495 -10.179 1.00 0.41 H new ATOM 0 HB3 ARG A 303 11.280 -0.116 -9.507 1.00 0.41 H new ATOM 0 HG2 ARG A 303 8.671 1.200 -10.361 1.00 0.54 H new ATOM 0 HG3 ARG A 303 9.541 -0.025 -11.263 1.00 0.54 H new ATOM 0 HD2 ARG A 303 9.161 -1.691 -9.575 1.00 0.66 H new ATOM 0 HD3 ARG A 303 8.635 -0.496 -8.406 1.00 0.66 H new ATOM 0 HE ARG A 303 6.861 -0.332 -10.616 1.00 1.24 H new ATOM 0 HH11 ARG A 303 7.854 -2.712 -8.186 1.00 1.13 H new ATOM 0 HH12 ARG A 303 6.258 -3.465 -8.108 1.00 1.13 H new ATOM 0 HH21 ARG A 303 4.801 -1.297 -10.466 1.00 2.38 H new ATOM 0 HH22 ARG A 303 4.547 -2.672 -9.387 1.00 2.38 H new ATOM 212 N ASP A 304 11.667 2.480 -6.482 1.00 0.24 N ATOM 213 CA ASP A 304 12.818 2.755 -5.632 1.00 0.27 C ATOM 214 C ASP A 304 12.616 2.034 -4.305 1.00 0.24 C ATOM 215 O ASP A 304 11.548 1.469 -4.069 1.00 0.31 O ATOM 216 CB ASP A 304 12.964 4.263 -5.416 1.00 0.34 C ATOM 217 CG ASP A 304 14.379 4.683 -5.054 1.00 0.77 C ATOM 218 OD1 ASP A 304 14.835 4.336 -3.945 1.00 1.21 O ATOM 219 OD2 ASP A 304 15.043 5.347 -5.876 1.00 1.54 O ATOM 0 H ASP A 304 10.848 3.052 -6.276 1.00 0.24 H new ATOM 0 HA ASP A 304 13.732 2.398 -6.106 1.00 0.27 H new ATOM 0 HB2 ASP A 304 12.658 4.784 -6.323 1.00 0.34 H new ATOM 0 HB3 ASP A 304 12.285 4.577 -4.623 1.00 0.34 H new ATOM 224 N GLY A 305 13.611 2.060 -3.437 1.00 0.27 N ATOM 225 CA GLY A 305 13.523 1.313 -2.198 1.00 0.31 C ATOM 226 C GLY A 305 13.718 2.198 -0.989 1.00 0.35 C ATOM 227 O GLY A 305 13.910 3.407 -1.124 1.00 0.70 O ATOM 0 H GLY A 305 14.477 2.583 -3.565 1.00 0.27 H new ATOM 0 HA2 GLY A 305 12.550 0.825 -2.137 1.00 0.31 H new ATOM 0 HA3 GLY A 305 14.276 0.525 -2.196 1.00 0.31 H new ATOM 231 N GLY A 306 13.661 1.609 0.192 1.00 0.33 N ATOM 232 CA GLY A 306 13.857 2.370 1.406 1.00 0.35 C ATOM 233 C GLY A 306 12.692 2.235 2.356 1.00 0.34 C ATOM 234 O GLY A 306 12.213 1.125 2.597 1.00 0.40 O ATOM 0 H GLY A 306 13.482 0.615 0.333 1.00 0.33 H new ATOM 0 HA2 GLY A 306 14.768 2.034 1.901 1.00 0.35 H new ATOM 0 HA3 GLY A 306 14.000 3.421 1.155 1.00 0.35 H new ATOM 238 N GLU A 307 12.226 3.364 2.879 1.00 0.37 N ATOM 239 CA GLU A 307 11.120 3.380 3.828 1.00 0.42 C ATOM 240 C GLU A 307 9.805 3.082 3.112 1.00 0.33 C ATOM 241 O GLU A 307 9.021 3.985 2.813 1.00 0.39 O ATOM 242 CB GLU A 307 11.034 4.733 4.543 1.00 0.59 C ATOM 243 CG GLU A 307 12.321 5.156 5.237 1.00 0.74 C ATOM 244 CD GLU A 307 13.269 5.911 4.323 1.00 1.17 C ATOM 245 OE1 GLU A 307 14.102 5.271 3.647 1.00 1.91 O ATOM 246 OE2 GLU A 307 13.191 7.157 4.288 1.00 1.51 O ATOM 0 H GLU A 307 12.601 4.287 2.659 1.00 0.37 H new ATOM 0 HA GLU A 307 11.301 2.607 4.575 1.00 0.42 H new ATOM 0 HB2 GLU A 307 10.758 5.498 3.817 1.00 0.59 H new ATOM 0 HB3 GLU A 307 10.233 4.691 5.282 1.00 0.59 H new ATOM 0 HG2 GLU A 307 12.076 5.783 6.094 1.00 0.74 H new ATOM 0 HG3 GLU A 307 12.826 4.271 5.624 1.00 0.74 H new ATOM 253 N LEU A 308 9.590 1.809 2.832 1.00 0.24 N ATOM 254 CA LEU A 308 8.425 1.360 2.087 1.00 0.16 C ATOM 255 C LEU A 308 7.261 1.048 3.015 1.00 0.15 C ATOM 256 O LEU A 308 7.447 0.652 4.163 1.00 0.21 O ATOM 257 CB LEU A 308 8.771 0.114 1.277 1.00 0.16 C ATOM 258 CG LEU A 308 9.888 0.288 0.256 1.00 0.15 C ATOM 259 CD1 LEU A 308 10.470 -1.062 -0.101 1.00 0.18 C ATOM 260 CD2 LEU A 308 9.375 0.981 -0.995 1.00 0.14 C ATOM 0 H LEU A 308 10.218 1.056 3.114 1.00 0.24 H new ATOM 0 HA LEU A 308 8.128 2.167 1.417 1.00 0.16 H new ATOM 0 HB2 LEU A 308 9.053 -0.681 1.967 1.00 0.16 H new ATOM 0 HB3 LEU A 308 7.874 -0.220 0.756 1.00 0.16 H new ATOM 0 HG LEU A 308 10.666 0.912 0.697 1.00 0.15 H new ATOM 0 HD11 LEU A 308 11.268 -0.932 -0.832 1.00 0.18 H new ATOM 0 HD12 LEU A 308 10.872 -1.534 0.796 1.00 0.18 H new ATOM 0 HD13 LEU A 308 9.690 -1.694 -0.525 1.00 0.18 H new ATOM 0 HD21 LEU A 308 10.191 1.094 -1.709 1.00 0.14 H new ATOM 0 HD22 LEU A 308 8.581 0.383 -1.443 1.00 0.14 H new ATOM 0 HD23 LEU A 308 8.984 1.964 -0.732 1.00 0.14 H new ATOM 272 N ILE A 309 6.065 1.232 2.499 1.00 0.12 N ATOM 273 CA ILE A 309 4.854 0.844 3.184 1.00 0.12 C ATOM 274 C ILE A 309 4.032 -0.044 2.256 1.00 0.11 C ATOM 275 O ILE A 309 3.625 0.376 1.174 1.00 0.15 O ATOM 276 CB ILE A 309 4.034 2.075 3.638 1.00 0.13 C ATOM 277 CG1 ILE A 309 2.699 1.636 4.242 1.00 0.15 C ATOM 278 CG2 ILE A 309 3.813 3.048 2.484 1.00 0.14 C ATOM 279 CD1 ILE A 309 1.866 2.786 4.751 1.00 0.21 C ATOM 0 H ILE A 309 5.906 1.658 1.586 1.00 0.12 H new ATOM 0 HA ILE A 309 5.118 0.293 4.087 1.00 0.12 H new ATOM 0 HB ILE A 309 4.606 2.596 4.406 1.00 0.13 H new ATOM 0 HG12 ILE A 309 2.130 1.090 3.490 1.00 0.15 H new ATOM 0 HG13 ILE A 309 2.890 0.944 5.062 1.00 0.15 H new ATOM 0 HG21 ILE A 309 3.234 3.902 2.834 1.00 0.14 H new ATOM 0 HG22 ILE A 309 4.777 3.392 2.109 1.00 0.14 H new ATOM 0 HG23 ILE A 309 3.270 2.546 1.683 1.00 0.14 H new ATOM 0 HD11 ILE A 309 0.933 2.404 5.166 1.00 0.21 H new ATOM 0 HD12 ILE A 309 2.417 3.319 5.526 1.00 0.21 H new ATOM 0 HD13 ILE A 309 1.645 3.467 3.929 1.00 0.21 H new ATOM 291 N CYS A 310 3.823 -1.282 2.662 1.00 0.12 N ATOM 292 CA CYS A 310 3.206 -2.262 1.790 1.00 0.12 C ATOM 293 C CYS A 310 1.759 -2.501 2.184 1.00 0.11 C ATOM 294 O CYS A 310 1.391 -2.410 3.360 1.00 0.12 O ATOM 295 CB CYS A 310 4.004 -3.568 1.827 1.00 0.14 C ATOM 296 SG CYS A 310 3.342 -4.881 0.780 1.00 1.36 S ATOM 0 H CYS A 310 4.071 -1.632 3.588 1.00 0.12 H new ATOM 0 HA CYS A 310 3.213 -1.877 0.770 1.00 0.12 H new ATOM 0 HB2 CYS A 310 5.030 -3.361 1.523 1.00 0.14 H new ATOM 0 HB3 CYS A 310 4.043 -3.926 2.856 1.00 0.14 H new ATOM 0 HG CYS A 310 4.124 -5.055 -0.244 1.00 1.36 H new ATOM 302 N CYS A 311 0.943 -2.777 1.182 1.00 0.11 N ATOM 303 CA CYS A 311 -0.467 -3.044 1.386 1.00 0.12 C ATOM 304 C CYS A 311 -0.681 -4.430 1.977 1.00 0.14 C ATOM 305 O CYS A 311 0.136 -5.333 1.790 1.00 0.17 O ATOM 306 CB CYS A 311 -1.222 -2.910 0.064 1.00 0.16 C ATOM 307 SG CYS A 311 -2.991 -3.349 0.146 1.00 0.20 S ATOM 0 H CYS A 311 1.240 -2.822 0.207 1.00 0.11 H new ATOM 0 HA CYS A 311 -0.855 -2.311 2.094 1.00 0.12 H new ATOM 0 HB2 CYS A 311 -1.133 -1.882 -0.287 1.00 0.16 H new ATOM 0 HB3 CYS A 311 -0.739 -3.543 -0.680 1.00 0.16 H new ATOM 0 HG CYS A 311 -3.457 -3.054 1.323 1.00 0.20 H new ATOM 312 N ASP A 312 -1.757 -4.579 2.726 1.00 0.19 N ATOM 313 CA ASP A 312 -2.147 -5.877 3.242 1.00 0.26 C ATOM 314 C ASP A 312 -2.426 -6.859 2.104 1.00 0.27 C ATOM 315 O ASP A 312 -1.688 -7.825 1.913 1.00 0.31 O ATOM 316 CB ASP A 312 -3.365 -5.766 4.156 1.00 0.35 C ATOM 317 CG ASP A 312 -3.818 -7.122 4.652 1.00 0.53 C ATOM 318 OD1 ASP A 312 -3.016 -7.812 5.312 1.00 0.66 O ATOM 319 OD2 ASP A 312 -4.983 -7.499 4.386 1.00 0.64 O ATOM 0 H ASP A 312 -2.378 -3.815 2.991 1.00 0.19 H new ATOM 0 HA ASP A 312 -1.313 -6.259 3.830 1.00 0.26 H new ATOM 0 HB2 ASP A 312 -3.124 -5.129 5.007 1.00 0.35 H new ATOM 0 HB3 ASP A 312 -4.181 -5.284 3.618 1.00 0.35 H new ATOM 324 N GLY A 313 -3.486 -6.586 1.349 1.00 0.29 N ATOM 325 CA GLY A 313 -3.967 -7.528 0.348 1.00 0.37 C ATOM 326 C GLY A 313 -3.133 -7.592 -0.923 1.00 0.28 C ATOM 327 O GLY A 313 -3.349 -8.473 -1.757 1.00 0.31 O ATOM 0 H GLY A 313 -4.026 -5.723 1.412 1.00 0.29 H new ATOM 0 HA2 GLY A 313 -4.002 -8.522 0.793 1.00 0.37 H new ATOM 0 HA3 GLY A 313 -4.990 -7.262 0.081 1.00 0.37 H new ATOM 331 N CYS A 314 -2.196 -6.672 -1.096 1.00 0.25 N ATOM 332 CA CYS A 314 -1.335 -6.700 -2.271 1.00 0.24 C ATOM 333 C CYS A 314 0.112 -6.424 -1.881 1.00 0.18 C ATOM 334 O CYS A 314 0.394 -5.501 -1.117 1.00 0.17 O ATOM 335 CB CYS A 314 -1.811 -5.720 -3.353 1.00 0.35 C ATOM 336 SG CYS A 314 -1.630 -3.956 -2.935 1.00 1.34 S ATOM 0 H CYS A 314 -2.013 -5.906 -0.448 1.00 0.25 H new ATOM 0 HA CYS A 314 -1.393 -7.701 -2.698 1.00 0.24 H new ATOM 0 HB2 CYS A 314 -1.256 -5.919 -4.270 1.00 0.35 H new ATOM 0 HB3 CYS A 314 -2.861 -5.921 -3.566 1.00 0.35 H new ATOM 0 HG CYS A 314 -2.312 -3.693 -1.860 1.00 1.34 H new ATOM 341 N PRO A 315 1.044 -7.241 -2.406 1.00 0.22 N ATOM 342 CA PRO A 315 2.472 -7.198 -2.037 1.00 0.23 C ATOM 343 C PRO A 315 3.167 -5.879 -2.374 1.00 0.19 C ATOM 344 O PRO A 315 4.330 -5.684 -2.016 1.00 0.22 O ATOM 345 CB PRO A 315 3.095 -8.330 -2.864 1.00 0.33 C ATOM 346 CG PRO A 315 1.959 -9.193 -3.282 1.00 0.52 C ATOM 347 CD PRO A 315 0.774 -8.284 -3.411 1.00 0.31 C ATOM 0 HA PRO A 315 2.586 -7.300 -0.958 1.00 0.23 H new ATOM 0 HB2 PRO A 315 3.627 -7.936 -3.730 1.00 0.33 H new ATOM 0 HB3 PRO A 315 3.819 -8.893 -2.275 1.00 0.33 H new ATOM 0 HG2 PRO A 315 2.174 -9.690 -4.228 1.00 0.52 H new ATOM 0 HG3 PRO A 315 1.772 -9.975 -2.546 1.00 0.52 H new ATOM 0 HD2 PRO A 315 0.694 -7.866 -4.414 1.00 0.31 H new ATOM 0 HD3 PRO A 315 -0.160 -8.808 -3.208 1.00 0.31 H new ATOM 355 N ARG A 316 2.468 -4.979 -3.053 1.00 0.18 N ATOM 356 CA ARG A 316 3.049 -3.703 -3.450 1.00 0.18 C ATOM 357 C ARG A 316 3.397 -2.849 -2.244 1.00 0.14 C ATOM 358 O ARG A 316 2.593 -2.692 -1.322 1.00 0.17 O ATOM 359 CB ARG A 316 2.103 -2.916 -4.354 1.00 0.22 C ATOM 360 CG ARG A 316 1.878 -3.557 -5.703 1.00 0.32 C ATOM 361 CD ARG A 316 1.132 -2.626 -6.641 1.00 0.39 C ATOM 362 NE ARG A 316 0.820 -3.283 -7.907 1.00 0.67 N ATOM 363 CZ ARG A 316 0.652 -2.647 -9.062 1.00 0.87 C ATOM 364 NH1 ARG A 316 0.760 -1.323 -9.125 1.00 1.30 N ATOM 365 NH2 ARG A 316 0.379 -3.339 -10.155 1.00 1.11 N ATOM 0 H ARG A 316 1.498 -5.109 -3.340 1.00 0.18 H new ATOM 0 HA ARG A 316 3.961 -3.937 -3.999 1.00 0.18 H new ATOM 0 HB2 ARG A 316 1.143 -2.804 -3.850 1.00 0.22 H new ATOM 0 HB3 ARG A 316 2.505 -1.913 -4.501 1.00 0.22 H new ATOM 0 HG2 ARG A 316 2.838 -3.827 -6.144 1.00 0.32 H new ATOM 0 HG3 ARG A 316 1.313 -4.481 -5.579 1.00 0.32 H new ATOM 0 HD2 ARG A 316 0.210 -2.291 -6.166 1.00 0.39 H new ATOM 0 HD3 ARG A 316 1.735 -1.737 -6.829 1.00 0.39 H new ATOM 0 HE ARG A 316 0.725 -4.299 -7.905 1.00 0.67 H new ATOM 0 HH11 ARG A 316 0.973 -0.788 -8.283 1.00 1.30 H new ATOM 0 HH12 ARG A 316 0.630 -0.842 -10.015 1.00 1.30 H new ATOM 0 HH21 ARG A 316 0.298 -4.355 -10.109 1.00 1.11 H new ATOM 0 HH22 ARG A 316 0.249 -2.857 -11.045 1.00 1.11 H new ATOM 379 N ALA A 317 4.599 -2.303 -2.264 1.00 0.12 N ATOM 380 CA ALA A 317 5.031 -1.355 -1.256 1.00 0.11 C ATOM 381 C ALA A 317 5.195 0.012 -1.901 1.00 0.10 C ATOM 382 O ALA A 317 5.419 0.110 -3.105 1.00 0.14 O ATOM 383 CB ALA A 317 6.330 -1.811 -0.608 1.00 0.14 C ATOM 0 H ALA A 317 5.300 -2.504 -2.977 1.00 0.12 H new ATOM 0 HA ALA A 317 4.279 -1.293 -0.470 1.00 0.11 H new ATOM 0 HB1 ALA A 317 6.635 -1.085 0.145 1.00 0.14 H new ATOM 0 HB2 ALA A 317 6.180 -2.782 -0.136 1.00 0.14 H new ATOM 0 HB3 ALA A 317 7.107 -1.894 -1.368 1.00 0.14 H new ATOM 389 N PHE A 318 5.049 1.062 -1.116 1.00 0.11 N ATOM 390 CA PHE A 318 5.113 2.416 -1.640 1.00 0.10 C ATOM 391 C PHE A 318 5.970 3.295 -0.743 1.00 0.11 C ATOM 392 O PHE A 318 6.307 2.911 0.368 1.00 0.14 O ATOM 393 CB PHE A 318 3.706 3.018 -1.727 1.00 0.12 C ATOM 394 CG PHE A 318 2.720 2.221 -2.535 1.00 0.13 C ATOM 395 CD1 PHE A 318 2.085 1.124 -1.982 1.00 0.15 C ATOM 396 CD2 PHE A 318 2.415 2.581 -3.836 1.00 0.18 C ATOM 397 CE1 PHE A 318 1.162 0.399 -2.707 1.00 0.19 C ATOM 398 CE2 PHE A 318 1.487 1.864 -4.567 1.00 0.21 C ATOM 399 CZ PHE A 318 0.862 0.769 -4.003 1.00 0.21 C ATOM 0 H PHE A 318 4.885 1.005 -0.111 1.00 0.11 H new ATOM 0 HA PHE A 318 5.556 2.372 -2.635 1.00 0.10 H new ATOM 0 HB2 PHE A 318 3.314 3.134 -0.716 1.00 0.12 H new ATOM 0 HB3 PHE A 318 3.781 4.017 -2.157 1.00 0.12 H new ATOM 0 HD1 PHE A 318 2.315 0.831 -0.968 1.00 0.15 H new ATOM 0 HD2 PHE A 318 2.907 3.431 -4.285 1.00 0.18 H new ATOM 0 HE1 PHE A 318 0.675 -0.456 -2.262 1.00 0.19 H new ATOM 0 HE2 PHE A 318 1.251 2.160 -5.579 1.00 0.21 H new ATOM 0 HZ PHE A 318 0.141 0.204 -4.574 1.00 0.21 H new ATOM 409 N HIS A 319 6.330 4.465 -1.242 1.00 0.11 N ATOM 410 CA HIS A 319 6.994 5.465 -0.423 1.00 0.12 C ATOM 411 C HIS A 319 5.965 6.445 0.101 1.00 0.12 C ATOM 412 O HIS A 319 4.974 6.714 -0.583 1.00 0.13 O ATOM 413 CB HIS A 319 8.066 6.217 -1.212 1.00 0.14 C ATOM 414 CG HIS A 319 9.288 5.406 -1.504 1.00 0.14 C ATOM 415 ND1 HIS A 319 9.593 5.003 -2.780 1.00 0.16 N ATOM 416 CD2 HIS A 319 10.256 4.978 -0.662 1.00 0.17 C ATOM 417 CE1 HIS A 319 10.737 4.350 -2.686 1.00 0.18 C ATOM 418 NE2 HIS A 319 11.179 4.307 -1.423 1.00 0.18 N ATOM 0 H HIS A 319 6.174 4.746 -2.210 1.00 0.11 H new ATOM 0 HA HIS A 319 7.486 4.956 0.406 1.00 0.12 H new ATOM 0 HB2 HIS A 319 7.636 6.559 -2.153 1.00 0.14 H new ATOM 0 HB3 HIS A 319 8.358 7.106 -0.653 1.00 0.14 H new ATOM 0 HD1 HIS A 319 9.049 5.173 -3.626 1.00 0.16 H new ATOM 0 HD2 HIS A 319 10.295 5.135 0.406 1.00 0.17 H new ATOM 0 HE1 HIS A 319 11.252 3.905 -3.525 1.00 0.18 H new ATOM 426 N LEU A 320 6.191 6.978 1.290 1.00 0.14 N ATOM 427 CA LEU A 320 5.204 7.824 1.948 1.00 0.15 C ATOM 428 C LEU A 320 4.796 8.997 1.061 1.00 0.14 C ATOM 429 O LEU A 320 3.607 9.202 0.802 1.00 0.15 O ATOM 430 CB LEU A 320 5.744 8.329 3.285 1.00 0.18 C ATOM 431 CG LEU A 320 5.999 7.244 4.331 1.00 0.22 C ATOM 432 CD1 LEU A 320 6.534 7.858 5.615 1.00 0.27 C ATOM 433 CD2 LEU A 320 4.726 6.458 4.609 1.00 0.23 C ATOM 0 H LEU A 320 7.050 6.841 1.822 1.00 0.14 H new ATOM 0 HA LEU A 320 4.315 7.220 2.132 1.00 0.15 H new ATOM 0 HB2 LEU A 320 6.676 8.864 3.104 1.00 0.18 H new ATOM 0 HB3 LEU A 320 5.037 9.050 3.696 1.00 0.18 H new ATOM 0 HG LEU A 320 6.748 6.557 3.937 1.00 0.22 H new ATOM 0 HD11 LEU A 320 6.710 7.071 6.349 1.00 0.27 H new ATOM 0 HD12 LEU A 320 7.470 8.377 5.408 1.00 0.27 H new ATOM 0 HD13 LEU A 320 5.806 8.567 6.010 1.00 0.27 H new ATOM 0 HD21 LEU A 320 4.928 5.690 5.356 1.00 0.23 H new ATOM 0 HD22 LEU A 320 3.956 7.133 4.982 1.00 0.23 H new ATOM 0 HD23 LEU A 320 4.381 5.987 3.689 1.00 0.23 H new ATOM 445 N ALA A 321 5.788 9.732 0.564 1.00 0.15 N ATOM 446 CA ALA A 321 5.542 10.926 -0.241 1.00 0.16 C ATOM 447 C ALA A 321 5.132 10.582 -1.673 1.00 0.16 C ATOM 448 O ALA A 321 4.518 11.397 -2.361 1.00 0.20 O ATOM 449 CB ALA A 321 6.783 11.806 -0.252 1.00 0.19 C ATOM 0 H ALA A 321 6.776 9.520 0.706 1.00 0.15 H new ATOM 0 HA ALA A 321 4.711 11.464 0.215 1.00 0.16 H new ATOM 0 HB1 ALA A 321 6.593 12.695 -0.854 1.00 0.19 H new ATOM 0 HB2 ALA A 321 7.027 12.104 0.768 1.00 0.19 H new ATOM 0 HB3 ALA A 321 7.619 11.251 -0.678 1.00 0.19 H new ATOM 455 N CYS A 322 5.483 9.384 -2.122 1.00 0.15 N ATOM 456 CA CYS A 322 5.160 8.957 -3.483 1.00 0.16 C ATOM 457 C CYS A 322 3.685 8.602 -3.617 1.00 0.14 C ATOM 458 O CYS A 322 3.123 8.665 -4.709 1.00 0.18 O ATOM 459 CB CYS A 322 6.024 7.768 -3.907 1.00 0.17 C ATOM 460 SG CYS A 322 7.805 8.134 -3.974 1.00 0.21 S ATOM 0 H CYS A 322 5.989 8.692 -1.569 1.00 0.15 H new ATOM 0 HA CYS A 322 5.374 9.797 -4.144 1.00 0.16 H new ATOM 0 HB2 CYS A 322 5.859 6.945 -3.211 1.00 0.17 H new ATOM 0 HB3 CYS A 322 5.697 7.426 -4.889 1.00 0.17 H new ATOM 0 HG CYS A 322 8.384 7.322 -4.808 1.00 0.21 H new ATOM 465 N LEU A 323 3.064 8.221 -2.512 1.00 0.13 N ATOM 466 CA LEU A 323 1.645 7.895 -2.507 1.00 0.15 C ATOM 467 C LEU A 323 0.781 9.130 -2.704 1.00 0.19 C ATOM 468 O LEU A 323 1.214 10.257 -2.470 1.00 0.20 O ATOM 469 CB LEU A 323 1.268 7.223 -1.194 1.00 0.15 C ATOM 470 CG LEU A 323 1.588 5.737 -1.116 1.00 0.15 C ATOM 471 CD1 LEU A 323 1.508 5.257 0.321 1.00 0.19 C ATOM 472 CD2 LEU A 323 0.621 4.957 -1.993 1.00 0.20 C ATOM 0 H LEU A 323 3.521 8.129 -1.605 1.00 0.13 H new ATOM 0 HA LEU A 323 1.464 7.216 -3.340 1.00 0.15 H new ATOM 0 HB2 LEU A 323 1.784 7.733 -0.381 1.00 0.15 H new ATOM 0 HB3 LEU A 323 0.199 7.358 -1.028 1.00 0.15 H new ATOM 0 HG LEU A 323 2.603 5.571 -1.477 1.00 0.15 H new ATOM 0 HD11 LEU A 323 1.739 4.193 0.362 1.00 0.19 H new ATOM 0 HD12 LEU A 323 2.225 5.808 0.929 1.00 0.19 H new ATOM 0 HD13 LEU A 323 0.502 5.425 0.705 1.00 0.19 H new ATOM 0 HD21 LEU A 323 0.853 3.894 -1.934 1.00 0.20 H new ATOM 0 HD22 LEU A 323 -0.399 5.125 -1.648 1.00 0.20 H new ATOM 0 HD23 LEU A 323 0.715 5.293 -3.026 1.00 0.20 H new ATOM 484 N SER A 324 -0.430 8.902 -3.162 1.00 0.24 N ATOM 485 CA SER A 324 -1.446 9.932 -3.210 1.00 0.30 C ATOM 486 C SER A 324 -2.778 9.321 -2.792 1.00 0.33 C ATOM 487 O SER A 324 -3.318 8.463 -3.492 1.00 0.38 O ATOM 488 CB SER A 324 -1.537 10.541 -4.610 1.00 0.39 C ATOM 489 OG SER A 324 -2.354 11.702 -4.615 1.00 0.93 O ATOM 0 H SER A 324 -0.739 7.995 -3.513 1.00 0.24 H new ATOM 0 HA SER A 324 -1.185 10.738 -2.524 1.00 0.30 H new ATOM 0 HB2 SER A 324 -0.538 10.795 -4.964 1.00 0.39 H new ATOM 0 HB3 SER A 324 -1.943 9.805 -5.304 1.00 0.39 H new ATOM 0 HG SER A 324 -2.393 12.071 -5.522 1.00 0.93 H new ATOM 495 N PRO A 325 -3.310 9.719 -1.626 1.00 0.33 N ATOM 496 CA PRO A 325 -2.697 10.736 -0.765 1.00 0.30 C ATOM 497 C PRO A 325 -1.464 10.207 -0.034 1.00 0.26 C ATOM 498 O PRO A 325 -1.423 9.048 0.386 1.00 0.31 O ATOM 499 CB PRO A 325 -3.814 11.067 0.223 1.00 0.35 C ATOM 500 CG PRO A 325 -4.602 9.812 0.323 1.00 0.61 C ATOM 501 CD PRO A 325 -4.558 9.191 -1.046 1.00 0.40 C ATOM 0 HA PRO A 325 -2.339 11.598 -1.328 1.00 0.30 H new ATOM 0 HB2 PRO A 325 -3.413 11.363 1.192 1.00 0.35 H new ATOM 0 HB3 PRO A 325 -4.428 11.894 -0.133 1.00 0.35 H new ATOM 0 HG2 PRO A 325 -4.177 9.142 1.070 1.00 0.61 H new ATOM 0 HG3 PRO A 325 -5.629 10.018 0.626 1.00 0.61 H new ATOM 0 HD2 PRO A 325 -4.546 8.102 -0.992 1.00 0.40 H new ATOM 0 HD3 PRO A 325 -5.427 9.471 -1.642 1.00 0.40 H new ATOM 509 N PRO A 326 -0.435 11.052 0.099 1.00 0.22 N ATOM 510 CA PRO A 326 0.815 10.682 0.757 1.00 0.20 C ATOM 511 C PRO A 326 0.648 10.557 2.263 1.00 0.21 C ATOM 512 O PRO A 326 -0.018 11.376 2.899 1.00 0.28 O ATOM 513 CB PRO A 326 1.778 11.829 0.423 1.00 0.20 C ATOM 514 CG PRO A 326 1.057 12.715 -0.539 1.00 0.42 C ATOM 515 CD PRO A 326 -0.409 12.436 -0.379 1.00 0.27 C ATOM 0 HA PRO A 326 1.173 9.710 0.416 1.00 0.20 H new ATOM 0 HB2 PRO A 326 2.056 12.377 1.323 1.00 0.20 H new ATOM 0 HB3 PRO A 326 2.700 11.447 -0.016 1.00 0.20 H new ATOM 0 HG2 PRO A 326 1.274 13.763 -0.335 1.00 0.42 H new ATOM 0 HG3 PRO A 326 1.378 12.516 -1.561 1.00 0.42 H new ATOM 0 HD2 PRO A 326 -0.873 13.117 0.334 1.00 0.27 H new ATOM 0 HD3 PRO A 326 -0.945 12.547 -1.321 1.00 0.27 H new ATOM 523 N LEU A 327 1.254 9.532 2.833 1.00 0.23 N ATOM 524 CA LEU A 327 1.173 9.310 4.265 1.00 0.25 C ATOM 525 C LEU A 327 2.312 10.023 4.976 1.00 0.25 C ATOM 526 O LEU A 327 3.476 9.867 4.616 1.00 0.32 O ATOM 527 CB LEU A 327 1.209 7.812 4.601 1.00 0.29 C ATOM 528 CG LEU A 327 -0.099 7.036 4.375 1.00 0.35 C ATOM 529 CD1 LEU A 327 -1.249 7.690 5.123 1.00 1.03 C ATOM 530 CD2 LEU A 327 -0.424 6.918 2.893 1.00 0.81 C ATOM 0 H LEU A 327 1.807 8.840 2.327 1.00 0.23 H new ATOM 0 HA LEU A 327 0.222 9.716 4.610 1.00 0.25 H new ATOM 0 HB2 LEU A 327 1.992 7.345 4.004 1.00 0.29 H new ATOM 0 HB3 LEU A 327 1.497 7.702 5.646 1.00 0.29 H new ATOM 0 HG LEU A 327 0.041 6.029 4.768 1.00 0.35 H new ATOM 0 HD11 LEU A 327 -2.165 7.125 4.949 1.00 1.03 H new ATOM 0 HD12 LEU A 327 -1.028 7.703 6.190 1.00 1.03 H new ATOM 0 HD13 LEU A 327 -1.380 8.712 4.767 1.00 1.03 H new ATOM 0 HD21 LEU A 327 -1.354 6.364 2.768 1.00 0.81 H new ATOM 0 HD22 LEU A 327 -0.534 7.914 2.464 1.00 0.81 H new ATOM 0 HD23 LEU A 327 0.383 6.391 2.384 1.00 0.81 H new ATOM 542 N ARG A 328 1.967 10.823 5.970 1.00 0.25 N ATOM 543 CA ARG A 328 2.967 11.521 6.767 1.00 0.29 C ATOM 544 C ARG A 328 3.473 10.617 7.880 1.00 0.28 C ATOM 545 O ARG A 328 4.572 10.799 8.400 1.00 0.34 O ATOM 546 CB ARG A 328 2.383 12.802 7.360 1.00 0.38 C ATOM 547 CG ARG A 328 1.121 12.579 8.175 1.00 0.50 C ATOM 548 CD ARG A 328 0.589 13.885 8.739 1.00 0.93 C ATOM 549 NE ARG A 328 -0.677 13.697 9.443 1.00 1.56 N ATOM 550 CZ ARG A 328 -1.531 14.681 9.720 1.00 2.11 C ATOM 551 NH1 ARG A 328 -1.264 15.927 9.347 1.00 2.14 N ATOM 552 NH2 ARG A 328 -2.658 14.411 10.358 1.00 3.15 N ATOM 0 H ARG A 328 1.003 11.007 6.246 1.00 0.25 H new ATOM 0 HA ARG A 328 3.801 11.787 6.118 1.00 0.29 H new ATOM 0 HB2 ARG A 328 3.135 13.274 7.993 1.00 0.38 H new ATOM 0 HB3 ARG A 328 2.164 13.499 6.551 1.00 0.38 H new ATOM 0 HG2 ARG A 328 0.359 12.114 7.549 1.00 0.50 H new ATOM 0 HG3 ARG A 328 1.330 11.887 8.991 1.00 0.50 H new ATOM 0 HD2 ARG A 328 1.324 14.312 9.421 1.00 0.93 H new ATOM 0 HD3 ARG A 328 0.451 14.601 7.929 1.00 0.93 H new ATOM 0 HE ARG A 328 -0.922 12.753 9.741 1.00 1.56 H new ATOM 0 HH11 ARG A 328 -0.401 16.135 8.845 1.00 2.14 H new ATOM 0 HH12 ARG A 328 -1.922 16.676 9.562 1.00 2.14 H new ATOM 0 HH21 ARG A 328 -2.870 13.453 10.636 1.00 3.15 H new ATOM 0 HH22 ARG A 328 -3.315 15.161 10.572 1.00 3.15 H new ATOM 566 N GLU A 329 2.649 9.643 8.229 1.00 0.26 N ATOM 567 CA GLU A 329 2.965 8.697 9.284 1.00 0.30 C ATOM 568 C GLU A 329 2.483 7.308 8.888 1.00 0.22 C ATOM 569 O GLU A 329 1.592 7.174 8.047 1.00 0.27 O ATOM 570 CB GLU A 329 2.301 9.137 10.593 1.00 0.47 C ATOM 571 CG GLU A 329 0.781 9.180 10.527 1.00 0.71 C ATOM 572 CD GLU A 329 0.158 9.716 11.795 1.00 1.11 C ATOM 573 OE1 GLU A 329 0.334 9.090 12.857 1.00 1.23 O ATOM 574 OE2 GLU A 329 -0.509 10.770 11.734 1.00 1.57 O ATOM 0 H GLU A 329 1.742 9.487 7.788 1.00 0.26 H new ATOM 0 HA GLU A 329 4.045 8.667 9.432 1.00 0.30 H new ATOM 0 HB2 GLU A 329 2.602 8.456 11.389 1.00 0.47 H new ATOM 0 HB3 GLU A 329 2.672 10.126 10.863 1.00 0.47 H new ATOM 0 HG2 GLU A 329 0.475 9.802 9.686 1.00 0.71 H new ATOM 0 HG3 GLU A 329 0.401 8.176 10.336 1.00 0.71 H new ATOM 581 N ILE A 330 3.079 6.284 9.484 1.00 0.21 N ATOM 582 CA ILE A 330 2.723 4.906 9.182 1.00 0.19 C ATOM 583 C ILE A 330 1.436 4.496 9.891 1.00 0.20 C ATOM 584 O ILE A 330 1.335 4.576 11.116 1.00 0.27 O ATOM 585 CB ILE A 330 3.866 3.936 9.555 1.00 0.25 C ATOM 586 CG1 ILE A 330 5.055 4.173 8.625 1.00 0.28 C ATOM 587 CG2 ILE A 330 3.404 2.486 9.478 1.00 0.26 C ATOM 588 CD1 ILE A 330 4.712 3.990 7.160 1.00 0.26 C ATOM 0 H ILE A 330 3.815 6.384 10.183 1.00 0.21 H new ATOM 0 HA ILE A 330 2.557 4.847 8.106 1.00 0.19 H new ATOM 0 HB ILE A 330 4.169 4.129 10.584 1.00 0.25 H new ATOM 0 HG12 ILE A 330 5.433 5.183 8.780 1.00 0.28 H new ATOM 0 HG13 ILE A 330 5.859 3.487 8.892 1.00 0.28 H new ATOM 0 HG21 ILE A 330 4.229 1.826 9.746 1.00 0.26 H new ATOM 0 HG22 ILE A 330 2.576 2.331 10.170 1.00 0.26 H new ATOM 0 HG23 ILE A 330 3.075 2.262 8.463 1.00 0.26 H new ATOM 0 HD11 ILE A 330 5.599 4.173 6.553 1.00 0.26 H new ATOM 0 HD12 ILE A 330 4.361 2.972 6.993 1.00 0.26 H new ATOM 0 HD13 ILE A 330 3.929 4.694 6.879 1.00 0.26 H new ATOM 600 N PRO A 331 0.432 4.076 9.108 1.00 0.19 N ATOM 601 CA PRO A 331 -0.855 3.626 9.637 1.00 0.23 C ATOM 602 C PRO A 331 -0.733 2.360 10.478 1.00 0.24 C ATOM 603 O PRO A 331 -0.038 1.412 10.102 1.00 0.29 O ATOM 604 CB PRO A 331 -1.703 3.345 8.397 1.00 0.29 C ATOM 605 CG PRO A 331 -0.753 3.275 7.247 1.00 0.27 C ATOM 606 CD PRO A 331 0.489 4.025 7.642 1.00 0.19 C ATOM 0 HA PRO A 331 -1.286 4.378 10.298 1.00 0.23 H new ATOM 0 HB2 PRO A 331 -2.252 2.410 8.505 1.00 0.29 H new ATOM 0 HB3 PRO A 331 -2.441 4.132 8.244 1.00 0.29 H new ATOM 0 HG2 PRO A 331 -0.515 2.238 7.008 1.00 0.27 H new ATOM 0 HG3 PRO A 331 -1.198 3.714 6.354 1.00 0.27 H new ATOM 0 HD2 PRO A 331 1.388 3.515 7.297 1.00 0.19 H new ATOM 0 HD3 PRO A 331 0.504 5.025 7.210 1.00 0.19 H new ATOM 614 N SER A 332 -1.457 2.327 11.582 1.00 0.34 N ATOM 615 CA SER A 332 -1.361 1.232 12.536 1.00 0.45 C ATOM 616 C SER A 332 -2.459 0.203 12.286 1.00 0.37 C ATOM 617 O SER A 332 -3.205 -0.164 13.192 1.00 0.60 O ATOM 618 CB SER A 332 -1.459 1.768 13.967 1.00 0.67 C ATOM 619 OG SER A 332 -0.444 2.727 14.219 1.00 1.66 O ATOM 0 H SER A 332 -2.125 3.052 11.844 1.00 0.34 H new ATOM 0 HA SER A 332 -0.394 0.745 12.405 1.00 0.45 H new ATOM 0 HB2 SER A 332 -2.439 2.219 14.124 1.00 0.67 H new ATOM 0 HB3 SER A 332 -1.370 0.944 14.675 1.00 0.67 H new ATOM 0 HG SER A 332 -0.527 3.057 15.138 1.00 1.66 H new ATOM 625 N GLY A 333 -2.560 -0.249 11.046 1.00 0.41 N ATOM 626 CA GLY A 333 -3.545 -1.253 10.707 1.00 0.34 C ATOM 627 C GLY A 333 -3.393 -1.752 9.291 1.00 0.36 C ATOM 628 O GLY A 333 -2.363 -1.515 8.650 1.00 0.46 O ATOM 0 H GLY A 333 -1.977 0.062 10.268 1.00 0.41 H new ATOM 0 HA2 GLY A 333 -3.457 -2.092 11.397 1.00 0.34 H new ATOM 0 HA3 GLY A 333 -4.544 -0.837 10.838 1.00 0.34 H new ATOM 632 N THR A 334 -4.415 -2.443 8.813 1.00 0.33 N ATOM 633 CA THR A 334 -4.433 -2.966 7.458 1.00 0.34 C ATOM 634 C THR A 334 -4.510 -1.838 6.436 1.00 0.29 C ATOM 635 O THR A 334 -5.534 -1.167 6.300 1.00 0.35 O ATOM 636 CB THR A 334 -5.616 -3.931 7.256 1.00 0.41 C ATOM 637 OG1 THR A 334 -6.786 -3.419 7.912 1.00 0.58 O ATOM 638 CG2 THR A 334 -5.288 -5.314 7.795 1.00 0.48 C ATOM 0 H THR A 334 -5.254 -2.657 9.353 1.00 0.33 H new ATOM 0 HA THR A 334 -3.502 -3.513 7.307 1.00 0.34 H new ATOM 0 HB THR A 334 -5.808 -4.014 6.186 1.00 0.41 H new ATOM 0 HG1 THR A 334 -6.909 -2.476 7.674 1.00 0.58 H new ATOM 0 HG21 THR A 334 -6.140 -5.976 7.640 1.00 0.48 H new ATOM 0 HG22 THR A 334 -4.419 -5.712 7.271 1.00 0.48 H new ATOM 0 HG23 THR A 334 -5.070 -5.247 8.861 1.00 0.48 H new ATOM 646 N TRP A 335 -3.411 -1.622 5.735 1.00 0.23 N ATOM 647 CA TRP A 335 -3.338 -0.564 4.743 1.00 0.20 C ATOM 648 C TRP A 335 -3.630 -1.123 3.356 1.00 0.17 C ATOM 649 O TRP A 335 -3.284 -2.267 3.061 1.00 0.18 O ATOM 650 CB TRP A 335 -1.956 0.100 4.777 1.00 0.21 C ATOM 651 CG TRP A 335 -1.852 1.289 3.874 1.00 0.20 C ATOM 652 CD1 TRP A 335 -2.235 2.566 4.158 1.00 0.23 C ATOM 653 CD2 TRP A 335 -1.333 1.312 2.543 1.00 0.20 C ATOM 654 NE1 TRP A 335 -2.005 3.379 3.074 1.00 0.24 N ATOM 655 CE2 TRP A 335 -1.450 2.630 2.071 1.00 0.23 C ATOM 656 CE3 TRP A 335 -0.790 0.341 1.703 1.00 0.21 C ATOM 657 CZ2 TRP A 335 -1.041 2.999 0.794 1.00 0.27 C ATOM 658 CZ3 TRP A 335 -0.382 0.707 0.440 1.00 0.26 C ATOM 659 CH2 TRP A 335 -0.511 2.027 -0.005 1.00 0.29 C ATOM 0 H TRP A 335 -2.555 -2.167 5.835 1.00 0.23 H new ATOM 0 HA TRP A 335 -4.089 0.191 4.977 1.00 0.20 H new ATOM 0 HB2 TRP A 335 -1.732 0.407 5.799 1.00 0.21 H new ATOM 0 HB3 TRP A 335 -1.201 -0.632 4.492 1.00 0.21 H new ATOM 0 HD1 TRP A 335 -2.657 2.891 5.097 1.00 0.23 H new ATOM 0 HE1 TRP A 335 -2.213 4.376 3.025 1.00 0.24 H new ATOM 0 HE3 TRP A 335 -0.691 -0.681 2.037 1.00 0.21 H new ATOM 0 HZ2 TRP A 335 -1.139 4.017 0.447 1.00 0.27 H new ATOM 0 HZ3 TRP A 335 0.044 -0.036 -0.217 1.00 0.26 H new ATOM 0 HH2 TRP A 335 -0.184 2.283 -1.002 1.00 0.29 H new ATOM 670 N ARG A 336 -4.268 -0.316 2.518 1.00 0.18 N ATOM 671 CA ARG A 336 -4.614 -0.721 1.162 1.00 0.19 C ATOM 672 C ARG A 336 -4.225 0.360 0.160 1.00 0.21 C ATOM 673 O ARG A 336 -4.425 1.548 0.409 1.00 0.27 O ATOM 674 CB ARG A 336 -6.113 -1.023 1.066 1.00 0.28 C ATOM 675 CG ARG A 336 -6.493 -2.348 1.699 1.00 0.43 C ATOM 676 CD ARG A 336 -7.995 -2.572 1.689 1.00 0.63 C ATOM 677 NE ARG A 336 -8.344 -3.906 2.177 1.00 1.09 N ATOM 678 CZ ARG A 336 -9.580 -4.289 2.501 1.00 1.55 C ATOM 679 NH1 ARG A 336 -10.598 -3.441 2.401 1.00 1.85 N ATOM 680 NH2 ARG A 336 -9.797 -5.525 2.929 1.00 1.99 N ATOM 0 H ARG A 336 -4.559 0.632 2.757 1.00 0.18 H new ATOM 0 HA ARG A 336 -4.057 -1.626 0.920 1.00 0.19 H new ATOM 0 HB2 ARG A 336 -6.671 -0.222 1.551 1.00 0.28 H new ATOM 0 HB3 ARG A 336 -6.410 -1.029 0.017 1.00 0.28 H new ATOM 0 HG2 ARG A 336 -6.002 -3.160 1.163 1.00 0.43 H new ATOM 0 HG3 ARG A 336 -6.129 -2.377 2.726 1.00 0.43 H new ATOM 0 HD2 ARG A 336 -8.480 -1.819 2.310 1.00 0.63 H new ATOM 0 HD3 ARG A 336 -8.376 -2.443 0.676 1.00 0.63 H new ATOM 0 HE ARG A 336 -7.593 -4.589 2.276 1.00 1.09 H new ATOM 0 HH11 ARG A 336 -10.438 -2.488 2.074 1.00 1.85 H new ATOM 0 HH12 ARG A 336 -11.540 -3.743 2.651 1.00 1.85 H new ATOM 0 HH21 ARG A 336 -9.020 -6.181 3.010 1.00 1.99 H new ATOM 0 HH22 ARG A 336 -10.741 -5.820 3.177 1.00 1.99 H new ATOM 694 N CYS A 337 -3.655 -0.062 -0.965 1.00 0.24 N ATOM 695 CA CYS A 337 -3.228 0.866 -2.008 1.00 0.32 C ATOM 696 C CYS A 337 -4.433 1.458 -2.732 1.00 0.40 C ATOM 697 O CYS A 337 -5.567 1.014 -2.520 1.00 0.37 O ATOM 698 CB CYS A 337 -2.323 0.159 -3.016 1.00 0.37 C ATOM 699 SG CYS A 337 -3.164 -1.109 -4.016 1.00 0.63 S ATOM 0 H CYS A 337 -3.478 -1.044 -1.178 1.00 0.24 H new ATOM 0 HA CYS A 337 -2.671 1.673 -1.531 1.00 0.32 H new ATOM 0 HB2 CYS A 337 -1.891 0.904 -3.684 1.00 0.37 H new ATOM 0 HB3 CYS A 337 -1.496 -0.307 -2.480 1.00 0.37 H new ATOM 0 HG CYS A 337 -2.587 -2.259 -3.833 1.00 0.63 H new ATOM 704 N SER A 338 -4.189 2.432 -3.603 1.00 0.53 N ATOM 705 CA SER A 338 -5.258 3.081 -4.353 1.00 0.63 C ATOM 706 C SER A 338 -6.104 2.053 -5.109 1.00 0.62 C ATOM 707 O SER A 338 -7.334 2.099 -5.066 1.00 0.63 O ATOM 708 CB SER A 338 -4.661 4.095 -5.332 1.00 0.81 C ATOM 709 OG SER A 338 -3.715 4.931 -4.679 1.00 1.47 O ATOM 0 H SER A 338 -3.256 2.790 -3.807 1.00 0.53 H new ATOM 0 HA SER A 338 -5.908 3.598 -3.648 1.00 0.63 H new ATOM 0 HB2 SER A 338 -4.180 3.570 -6.158 1.00 0.81 H new ATOM 0 HB3 SER A 338 -5.456 4.704 -5.761 1.00 0.81 H new ATOM 0 HG SER A 338 -3.344 5.570 -5.323 1.00 1.47 H new ATOM 715 N SER A 339 -5.434 1.112 -5.769 1.00 0.64 N ATOM 716 CA SER A 339 -6.104 0.062 -6.530 1.00 0.69 C ATOM 717 C SER A 339 -7.086 -0.718 -5.655 1.00 0.59 C ATOM 718 O SER A 339 -8.208 -1.012 -6.074 1.00 0.63 O ATOM 719 CB SER A 339 -5.054 -0.877 -7.112 1.00 0.79 C ATOM 720 OG SER A 339 -4.012 -0.133 -7.720 1.00 1.67 O ATOM 0 H SER A 339 -4.416 1.056 -5.791 1.00 0.64 H new ATOM 0 HA SER A 339 -6.676 0.522 -7.335 1.00 0.69 H new ATOM 0 HB2 SER A 339 -4.646 -1.510 -6.324 1.00 0.79 H new ATOM 0 HB3 SER A 339 -5.514 -1.538 -7.846 1.00 0.79 H new ATOM 0 HG SER A 339 -3.343 -0.747 -8.088 1.00 1.67 H new ATOM 726 N CYS A 340 -6.656 -1.037 -4.438 1.00 0.51 N ATOM 727 CA CYS A 340 -7.485 -1.773 -3.490 1.00 0.48 C ATOM 728 C CYS A 340 -8.701 -0.956 -3.063 1.00 0.48 C ATOM 729 O CYS A 340 -9.810 -1.478 -2.979 1.00 0.57 O ATOM 730 CB CYS A 340 -6.663 -2.172 -2.261 1.00 0.45 C ATOM 731 SG CYS A 340 -5.327 -3.357 -2.621 1.00 0.55 S ATOM 0 H CYS A 340 -5.731 -0.795 -4.083 1.00 0.51 H new ATOM 0 HA CYS A 340 -7.841 -2.674 -3.990 1.00 0.48 H new ATOM 0 HB2 CYS A 340 -6.230 -1.275 -1.818 1.00 0.45 H new ATOM 0 HB3 CYS A 340 -7.329 -2.606 -1.515 1.00 0.45 H new ATOM 0 HG CYS A 340 -4.399 -2.767 -3.315 1.00 0.55 H new ATOM 736 N LEU A 341 -8.491 0.331 -2.803 1.00 0.48 N ATOM 737 CA LEU A 341 -9.569 1.204 -2.346 1.00 0.59 C ATOM 738 C LEU A 341 -10.559 1.471 -3.475 1.00 0.69 C ATOM 739 O LEU A 341 -11.763 1.606 -3.247 1.00 0.85 O ATOM 740 CB LEU A 341 -9.002 2.524 -1.820 1.00 0.66 C ATOM 741 CG LEU A 341 -8.006 2.389 -0.666 1.00 0.62 C ATOM 742 CD1 LEU A 341 -7.518 3.759 -0.227 1.00 0.78 C ATOM 743 CD2 LEU A 341 -8.634 1.642 0.504 1.00 0.65 C ATOM 0 H LEU A 341 -7.587 0.792 -2.900 1.00 0.48 H new ATOM 0 HA LEU A 341 -10.095 0.701 -1.535 1.00 0.59 H new ATOM 0 HB2 LEU A 341 -8.512 3.045 -2.643 1.00 0.66 H new ATOM 0 HB3 LEU A 341 -9.830 3.153 -1.493 1.00 0.66 H new ATOM 0 HG LEU A 341 -7.150 1.812 -1.016 1.00 0.62 H new ATOM 0 HD11 LEU A 341 -6.810 3.647 0.594 1.00 0.78 H new ATOM 0 HD12 LEU A 341 -7.027 4.256 -1.064 1.00 0.78 H new ATOM 0 HD13 LEU A 341 -8.366 4.359 0.104 1.00 0.78 H new ATOM 0 HD21 LEU A 341 -7.909 1.557 1.313 1.00 0.65 H new ATOM 0 HD22 LEU A 341 -9.509 2.188 0.857 1.00 0.65 H new ATOM 0 HD23 LEU A 341 -8.934 0.645 0.180 1.00 0.65 H new ATOM 957 N ALA B 1 0.571 -1.256 9.139 1.00 0.29 N ATOM 958 CA ALA B 1 0.881 -1.377 7.697 1.00 0.21 C ATOM 959 C ALA B 1 2.087 -2.286 7.503 1.00 0.20 C ATOM 960 O ALA B 1 2.862 -2.502 8.436 1.00 0.28 O ATOM 961 CB ALA B 1 1.132 0.001 7.101 1.00 0.21 C ATOM 0 H1 ALA B 1 -0.373 -1.650 9.325 1.00 0.29 H new ATOM 0 H2 ALA B 1 1.280 -1.779 9.692 1.00 0.29 H new ATOM 0 H3 ALA B 1 0.588 -0.253 9.415 1.00 0.29 H new ATOM 0 HA ALA B 1 0.031 -1.821 7.179 1.00 0.21 H new ATOM 0 HB1 ALA B 1 1.359 -0.098 6.040 1.00 0.21 H new ATOM 0 HB2 ALA B 1 0.243 0.619 7.226 1.00 0.21 H new ATOM 0 HB3 ALA B 1 1.974 0.470 7.610 1.00 0.21 H new ATOM 969 N ARG B 2 2.239 -2.830 6.302 1.00 0.18 N ATOM 970 CA ARG B 2 3.331 -3.750 6.021 1.00 0.19 C ATOM 971 C ARG B 2 4.596 -2.959 5.685 1.00 0.23 C ATOM 972 O ARG B 2 5.095 -2.997 4.564 1.00 0.61 O ATOM 973 CB ARG B 2 2.943 -4.686 4.866 1.00 0.21 C ATOM 974 CG ARG B 2 3.810 -5.928 4.763 1.00 0.24 C ATOM 975 CD ARG B 2 3.444 -6.789 3.562 1.00 0.33 C ATOM 976 NE ARG B 2 2.011 -7.063 3.471 1.00 0.32 N ATOM 977 CZ ARG B 2 1.362 -7.940 4.242 1.00 0.44 C ATOM 978 NH1 ARG B 2 2.004 -8.601 5.203 1.00 0.54 N ATOM 979 NH2 ARG B 2 0.070 -8.164 4.043 1.00 0.69 N ATOM 0 H ARG B 2 1.622 -2.650 5.510 1.00 0.18 H new ATOM 0 HA ARG B 2 3.530 -4.361 6.901 1.00 0.19 H new ATOM 0 HB2 ARG B 2 1.904 -4.990 4.991 1.00 0.21 H new ATOM 0 HB3 ARG B 2 3.003 -4.134 3.928 1.00 0.21 H new ATOM 0 HG2 ARG B 2 4.857 -5.633 4.690 1.00 0.24 H new ATOM 0 HG3 ARG B 2 3.707 -6.517 5.674 1.00 0.24 H new ATOM 0 HD2 ARG B 2 3.771 -6.289 2.650 1.00 0.33 H new ATOM 0 HD3 ARG B 2 3.986 -7.733 3.620 1.00 0.33 H new ATOM 0 HE ARG B 2 1.471 -6.551 2.773 1.00 0.32 H new ATOM 0 HH11 ARG B 2 3.000 -8.440 5.355 1.00 0.54 H new ATOM 0 HH12 ARG B 2 1.500 -9.269 5.787 1.00 0.54 H new ATOM 0 HH21 ARG B 2 -0.426 -7.667 3.303 1.00 0.69 H new ATOM 0 HH22 ARG B 2 -0.428 -8.833 4.630 1.00 0.69 H new ATOM 993 N THR B 3 5.086 -2.227 6.671 1.00 0.29 N ATOM 994 CA THR B 3 6.214 -1.328 6.491 1.00 0.30 C ATOM 995 C THR B 3 7.522 -2.100 6.301 1.00 0.31 C ATOM 996 O THR B 3 7.670 -3.225 6.784 1.00 0.38 O ATOM 997 CB THR B 3 6.329 -0.393 7.706 1.00 0.33 C ATOM 998 OG1 THR B 3 5.024 -0.191 8.265 1.00 0.95 O ATOM 999 CG2 THR B 3 6.918 0.951 7.306 1.00 0.70 C ATOM 0 H THR B 3 4.713 -2.239 7.620 1.00 0.29 H new ATOM 0 HA THR B 3 6.039 -0.741 5.590 1.00 0.30 H new ATOM 0 HB THR B 3 6.990 -0.854 8.440 1.00 0.33 H new ATOM 0 HG1 THR B 3 5.083 -0.196 9.243 1.00 0.95 H new ATOM 0 HG21 THR B 3 6.988 1.593 8.184 1.00 0.70 H new ATOM 0 HG22 THR B 3 7.912 0.802 6.885 1.00 0.70 H new ATOM 0 HG23 THR B 3 6.276 1.423 6.562 1.00 0.70 H new ATOM 1007 N LYS B 4 8.450 -1.493 5.577 1.00 0.28 N ATOM 1008 CA LYS B 4 9.738 -2.100 5.279 1.00 0.30 C ATOM 1009 C LYS B 4 10.856 -1.078 5.460 1.00 0.34 C ATOM 1010 O LYS B 4 10.719 0.078 5.059 1.00 0.37 O ATOM 1011 CB LYS B 4 9.761 -2.597 3.832 1.00 0.30 C ATOM 1012 CG LYS B 4 8.715 -3.646 3.500 1.00 0.34 C ATOM 1013 CD LYS B 4 8.613 -3.865 1.996 1.00 0.40 C ATOM 1014 CE LYS B 4 9.939 -4.306 1.388 1.00 0.54 C ATOM 1015 NZ LYS B 4 10.328 -5.682 1.797 1.00 0.75 N ATOM 0 H LYS B 4 8.330 -0.562 5.178 1.00 0.28 H new ATOM 0 HA LYS B 4 9.889 -2.936 5.962 1.00 0.30 H new ATOM 0 HB2 LYS B 4 9.623 -1.744 3.168 1.00 0.30 H new ATOM 0 HB3 LYS B 4 10.748 -3.009 3.620 1.00 0.30 H new ATOM 0 HG2 LYS B 4 8.970 -4.585 3.991 1.00 0.34 H new ATOM 0 HG3 LYS B 4 7.747 -3.334 3.891 1.00 0.34 H new ATOM 0 HD2 LYS B 4 7.853 -4.619 1.791 1.00 0.40 H new ATOM 0 HD3 LYS B 4 8.285 -2.942 1.517 1.00 0.40 H new ATOM 0 HE2 LYS B 4 9.869 -4.260 0.301 1.00 0.54 H new ATOM 0 HE3 LYS B 4 10.721 -3.608 1.686 1.00 0.54 H new ATOM 0 HZ1 LYS B 4 11.061 -6.041 1.153 1.00 0.75 H new ATOM 0 HZ2 LYS B 4 10.699 -5.664 2.768 1.00 0.75 H new ATOM 0 HZ3 LYS B 4 9.496 -6.305 1.756 1.00 0.75 H new