USER MOD reduce.3.24.130724 H: found=0, std=0, add=368, rem=0, adj=16 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 28:sc= -1.21! USER MOD Set 1.2: A 314 CYS SG : rot 92:sc= 1.4 USER MOD Set 1.3: A 337 CYS SG : rot -23:sc= 0.906 USER MOD Set 1.4: A 340 CYS SG : rot 169:sc= 3.11 USER MOD Set 2.1: A 299 CYS SG : rot 167:sc= -3.4! USER MOD Set 2.2: A 302 CYS SG : rot 180:sc= 0.0272 USER MOD Set 2.3: A 319 HIS : no HD1:sc= -2.97! C(o=-8.7!,f=-14!) USER MOD Set 2.4: A 322 CYS SG : rot -170:sc= -2.37! USER MOD Set 3.1: A 295 ASN : amide:sc= -1.91! C(o=-1.1!,f=-2.3!) USER MOD Set 3.2: B 4 LYS NZ :NH3+ 145:sc= 0.837 (180deg=1.12) USER MOD Single : A 310 CYS SG : rot -57:sc= -0.774 USER MOD Single : A 324 SER OG : rot 180:sc= 0 USER MOD Single : A 332 SER OG : rot 180:sc= 0.0434 USER MOD Single : A 334 THR OG1 : rot 48:sc= 0.0373 USER MOD Single : A 338 SER OG : rot 180:sc= 0 USER MOD Single : A 339 SER OG : rot 180:sc= 0 USER MOD Single : B 1 ALA N :NH3+ -132:sc= 1.43 (180deg=0.925) USER MOD Single : B 3 THR OG1 : rot 130:sc= -0.0152 USER MOD ----------------------------------------------------------------- ATOM 86 N ASN A 295 5.966 -8.870 0.384 1.00 0.40 N ATOM 87 CA ASN A 295 6.041 -7.446 0.117 1.00 0.28 C ATOM 88 C ASN A 295 7.186 -7.123 -0.828 1.00 0.27 C ATOM 89 O ASN A 295 8.283 -7.673 -0.705 1.00 0.33 O ATOM 90 CB ASN A 295 6.193 -6.667 1.426 1.00 0.26 C ATOM 91 CG ASN A 295 7.114 -7.329 2.446 1.00 0.37 C ATOM 92 OD1 ASN A 295 6.847 -7.296 3.646 1.00 1.07 O ATOM 93 ND2 ASN A 295 8.219 -7.907 1.993 1.00 1.25 N ATOM 0 HA ASN A 295 5.112 -7.144 -0.367 1.00 0.28 H new ATOM 0 HB2 ASN A 295 6.575 -5.671 1.201 1.00 0.26 H new ATOM 0 HB3 ASN A 295 5.208 -6.536 1.874 1.00 0.26 H new ATOM 0 HD21 ASN A 295 8.873 -8.339 2.646 1.00 1.25 H new ATOM 0 HD22 ASN A 295 8.415 -7.919 0.992 1.00 1.25 H new ATOM 100 N GLU A 296 6.918 -6.248 -1.779 1.00 0.26 N ATOM 101 CA GLU A 296 7.943 -5.789 -2.701 1.00 0.31 C ATOM 102 C GLU A 296 8.946 -4.914 -1.974 1.00 0.23 C ATOM 103 O GLU A 296 8.573 -4.104 -1.129 1.00 0.31 O ATOM 104 CB GLU A 296 7.341 -4.989 -3.858 1.00 0.47 C ATOM 105 CG GLU A 296 6.433 -5.789 -4.771 1.00 0.63 C ATOM 106 CD GLU A 296 6.186 -5.078 -6.086 1.00 0.83 C ATOM 107 OE1 GLU A 296 5.259 -4.247 -6.164 1.00 1.11 O ATOM 108 OE2 GLU A 296 6.933 -5.345 -7.055 1.00 0.98 O ATOM 0 H GLU A 296 5.997 -5.839 -1.934 1.00 0.26 H new ATOM 0 HA GLU A 296 8.436 -6.673 -3.104 1.00 0.31 H new ATOM 0 HB2 GLU A 296 6.777 -4.151 -3.449 1.00 0.47 H new ATOM 0 HB3 GLU A 296 8.152 -4.567 -4.452 1.00 0.47 H new ATOM 0 HG2 GLU A 296 6.880 -6.764 -4.964 1.00 0.63 H new ATOM 0 HG3 GLU A 296 5.481 -5.968 -4.271 1.00 0.63 H new ATOM 115 N ASP A 297 10.216 -5.078 -2.298 1.00 0.22 N ATOM 116 CA ASP A 297 11.254 -4.219 -1.746 1.00 0.20 C ATOM 117 C ASP A 297 11.439 -3.018 -2.655 1.00 0.19 C ATOM 118 O ASP A 297 12.402 -2.262 -2.526 1.00 0.30 O ATOM 119 CB ASP A 297 12.575 -4.969 -1.604 1.00 0.28 C ATOM 120 CG ASP A 297 12.433 -6.287 -0.867 1.00 0.37 C ATOM 121 OD1 ASP A 297 12.407 -6.280 0.382 1.00 0.45 O ATOM 122 OD2 ASP A 297 12.345 -7.340 -1.533 1.00 0.49 O ATOM 0 H ASP A 297 10.555 -5.796 -2.939 1.00 0.22 H new ATOM 0 HA ASP A 297 10.945 -3.893 -0.753 1.00 0.20 H new ATOM 0 HB2 ASP A 297 12.988 -5.156 -2.595 1.00 0.28 H new ATOM 0 HB3 ASP A 297 13.289 -4.338 -1.075 1.00 0.28 H new ATOM 127 N GLU A 298 10.487 -2.850 -3.561 1.00 0.21 N ATOM 128 CA GLU A 298 10.509 -1.775 -4.532 1.00 0.25 C ATOM 129 C GLU A 298 9.168 -1.054 -4.485 1.00 0.25 C ATOM 130 O GLU A 298 8.119 -1.691 -4.368 1.00 0.40 O ATOM 131 CB GLU A 298 10.716 -2.317 -5.941 1.00 0.42 C ATOM 132 CG GLU A 298 11.572 -3.575 -6.026 1.00 0.89 C ATOM 133 CD GLU A 298 13.051 -3.288 -6.166 1.00 1.81 C ATOM 134 OE1 GLU A 298 13.471 -2.868 -7.268 1.00 2.25 O ATOM 135 OE2 GLU A 298 13.806 -3.526 -5.203 1.00 2.53 O ATOM 0 H GLU A 298 9.674 -3.461 -3.641 1.00 0.21 H new ATOM 0 HA GLU A 298 11.330 -1.100 -4.290 1.00 0.25 H new ATOM 0 HB2 GLU A 298 9.741 -2.528 -6.380 1.00 0.42 H new ATOM 0 HB3 GLU A 298 11.178 -1.539 -6.549 1.00 0.42 H new ATOM 0 HG2 GLU A 298 11.409 -4.177 -5.132 1.00 0.89 H new ATOM 0 HG3 GLU A 298 11.243 -4.172 -6.877 1.00 0.89 H new ATOM 142 N CYS A 299 9.203 0.261 -4.555 1.00 0.18 N ATOM 143 CA CYS A 299 7.990 1.062 -4.545 1.00 0.17 C ATOM 144 C CYS A 299 7.224 0.922 -5.862 1.00 0.18 C ATOM 145 O CYS A 299 7.810 0.932 -6.936 1.00 0.21 O ATOM 146 CB CYS A 299 8.353 2.524 -4.304 1.00 0.17 C ATOM 147 SG CYS A 299 6.943 3.673 -4.351 1.00 0.17 S ATOM 0 H CYS A 299 10.064 0.804 -4.620 1.00 0.18 H new ATOM 0 HA CYS A 299 7.344 0.705 -3.743 1.00 0.17 H new ATOM 0 HB2 CYS A 299 8.841 2.608 -3.333 1.00 0.17 H new ATOM 0 HB3 CYS A 299 9.081 2.832 -5.054 1.00 0.17 H new ATOM 0 HG CYS A 299 7.302 4.821 -3.859 1.00 0.17 H new ATOM 152 N ALA A 300 5.905 0.810 -5.767 1.00 0.21 N ATOM 153 CA ALA A 300 5.045 0.706 -6.944 1.00 0.26 C ATOM 154 C ALA A 300 5.000 2.022 -7.719 1.00 0.26 C ATOM 155 O ALA A 300 4.524 2.074 -8.850 1.00 0.31 O ATOM 156 CB ALA A 300 3.645 0.292 -6.533 1.00 0.31 C ATOM 0 H ALA A 300 5.402 0.789 -4.880 1.00 0.21 H new ATOM 0 HA ALA A 300 5.465 -0.055 -7.601 1.00 0.26 H new ATOM 0 HB1 ALA A 300 3.013 0.218 -7.418 1.00 0.31 H new ATOM 0 HB2 ALA A 300 3.684 -0.676 -6.033 1.00 0.31 H new ATOM 0 HB3 ALA A 300 3.231 1.036 -5.853 1.00 0.31 H new ATOM 162 N VAL A 301 5.492 3.082 -7.092 1.00 0.22 N ATOM 163 CA VAL A 301 5.517 4.401 -7.716 1.00 0.23 C ATOM 164 C VAL A 301 6.737 4.568 -8.621 1.00 0.25 C ATOM 165 O VAL A 301 6.602 4.804 -9.821 1.00 0.31 O ATOM 166 CB VAL A 301 5.506 5.529 -6.657 1.00 0.20 C ATOM 167 CG1 VAL A 301 5.672 6.896 -7.305 1.00 0.22 C ATOM 168 CG2 VAL A 301 4.224 5.486 -5.838 1.00 0.22 C ATOM 0 H VAL A 301 5.880 3.055 -6.149 1.00 0.22 H new ATOM 0 HA VAL A 301 4.614 4.477 -8.322 1.00 0.23 H new ATOM 0 HB VAL A 301 6.352 5.365 -5.990 1.00 0.20 H new ATOM 0 HG11 VAL A 301 5.660 7.667 -6.535 1.00 0.22 H new ATOM 0 HG12 VAL A 301 6.621 6.932 -7.840 1.00 0.22 H new ATOM 0 HG13 VAL A 301 4.854 7.069 -8.004 1.00 0.22 H new ATOM 0 HG21 VAL A 301 4.237 6.288 -5.099 1.00 0.22 H new ATOM 0 HG22 VAL A 301 3.366 5.615 -6.498 1.00 0.22 H new ATOM 0 HG23 VAL A 301 4.149 4.525 -5.329 1.00 0.22 H new ATOM 178 N CYS A 302 7.926 4.442 -8.048 1.00 0.25 N ATOM 179 CA CYS A 302 9.158 4.710 -8.789 1.00 0.31 C ATOM 180 C CYS A 302 10.115 3.518 -8.778 1.00 0.29 C ATOM 181 O CYS A 302 11.257 3.628 -9.219 1.00 0.33 O ATOM 182 CB CYS A 302 9.844 5.940 -8.198 1.00 0.34 C ATOM 183 SG CYS A 302 9.963 5.908 -6.377 1.00 0.29 S ATOM 0 H CYS A 302 8.067 4.158 -7.079 1.00 0.25 H new ATOM 0 HA CYS A 302 8.889 4.892 -9.830 1.00 0.31 H new ATOM 0 HB2 CYS A 302 10.847 6.023 -8.618 1.00 0.34 H new ATOM 0 HB3 CYS A 302 9.296 6.832 -8.502 1.00 0.34 H new ATOM 0 HG CYS A 302 10.559 6.986 -5.962 1.00 0.29 H new ATOM 188 N ARG A 303 9.632 2.385 -8.269 1.00 0.27 N ATOM 189 CA ARG A 303 10.419 1.146 -8.185 1.00 0.30 C ATOM 190 C ARG A 303 11.711 1.351 -7.397 1.00 0.26 C ATOM 191 O ARG A 303 12.720 0.694 -7.651 1.00 0.29 O ATOM 192 CB ARG A 303 10.731 0.588 -9.578 1.00 0.41 C ATOM 193 CG ARG A 303 9.494 0.279 -10.410 1.00 0.54 C ATOM 194 CD ARG A 303 8.515 -0.625 -9.673 1.00 0.66 C ATOM 195 NE ARG A 303 9.099 -1.913 -9.288 1.00 1.24 N ATOM 196 CZ ARG A 303 8.437 -2.856 -8.611 1.00 1.48 C ATOM 197 NH1 ARG A 303 7.183 -2.658 -8.231 1.00 1.13 N ATOM 198 NH2 ARG A 303 9.027 -4.005 -8.317 1.00 2.38 N ATOM 0 H ARG A 303 8.684 2.296 -7.902 1.00 0.27 H new ATOM 0 HA ARG A 303 9.808 0.418 -7.651 1.00 0.30 H new ATOM 0 HB2 ARG A 303 11.349 1.307 -10.116 1.00 0.41 H new ATOM 0 HB3 ARG A 303 11.321 -0.322 -9.470 1.00 0.41 H new ATOM 0 HG2 ARG A 303 8.995 1.211 -10.676 1.00 0.54 H new ATOM 0 HG3 ARG A 303 9.795 -0.199 -11.342 1.00 0.54 H new ATOM 0 HD2 ARG A 303 8.159 -0.113 -8.779 1.00 0.66 H new ATOM 0 HD3 ARG A 303 7.646 -0.802 -10.306 1.00 0.66 H new ATOM 0 HE ARG A 303 10.066 -2.100 -9.552 1.00 1.24 H new ATOM 0 HH11 ARG A 303 6.715 -1.780 -8.455 1.00 1.13 H new ATOM 0 HH12 ARG A 303 6.686 -3.384 -7.715 1.00 1.13 H new ATOM 0 HH21 ARG A 303 9.990 -4.173 -8.608 1.00 2.38 H new ATOM 0 HH22 ARG A 303 8.518 -4.722 -7.800 1.00 2.38 H new ATOM 212 N ASP A 304 11.667 2.264 -6.438 1.00 0.24 N ATOM 213 CA ASP A 304 12.821 2.556 -5.599 1.00 0.27 C ATOM 214 C ASP A 304 12.645 1.871 -4.247 1.00 0.24 C ATOM 215 O ASP A 304 11.591 1.303 -3.976 1.00 0.31 O ATOM 216 CB ASP A 304 12.963 4.068 -5.423 1.00 0.34 C ATOM 217 CG ASP A 304 14.384 4.510 -5.126 1.00 0.77 C ATOM 218 OD1 ASP A 304 14.915 4.114 -4.069 1.00 1.21 O ATOM 219 OD2 ASP A 304 14.981 5.237 -5.951 1.00 1.54 O ATOM 0 H ASP A 304 10.839 2.819 -6.220 1.00 0.24 H new ATOM 0 HA ASP A 304 13.728 2.178 -6.072 1.00 0.27 H new ATOM 0 HB2 ASP A 304 12.618 4.566 -6.329 1.00 0.34 H new ATOM 0 HB3 ASP A 304 12.312 4.395 -4.612 1.00 0.34 H new ATOM 224 N GLY A 305 13.658 1.941 -3.406 1.00 0.27 N ATOM 225 CA GLY A 305 13.604 1.275 -2.116 1.00 0.31 C ATOM 226 C GLY A 305 13.786 2.246 -0.972 1.00 0.35 C ATOM 227 O GLY A 305 13.845 3.456 -1.186 1.00 0.70 O ATOM 0 H GLY A 305 14.524 2.448 -3.589 1.00 0.27 H new ATOM 0 HA2 GLY A 305 12.646 0.765 -2.011 1.00 0.31 H new ATOM 0 HA3 GLY A 305 14.379 0.510 -2.070 1.00 0.31 H new ATOM 231 N GLY A 306 13.869 1.733 0.243 1.00 0.33 N ATOM 232 CA GLY A 306 14.050 2.597 1.390 1.00 0.35 C ATOM 233 C GLY A 306 12.881 2.537 2.345 1.00 0.34 C ATOM 234 O GLY A 306 12.563 1.477 2.883 1.00 0.40 O ATOM 0 H GLY A 306 13.815 0.737 0.457 1.00 0.33 H new ATOM 0 HA2 GLY A 306 14.961 2.312 1.916 1.00 0.35 H new ATOM 0 HA3 GLY A 306 14.186 3.624 1.050 1.00 0.35 H new ATOM 238 N GLU A 307 12.245 3.682 2.552 1.00 0.37 N ATOM 239 CA GLU A 307 11.093 3.783 3.442 1.00 0.42 C ATOM 240 C GLU A 307 9.825 3.341 2.721 1.00 0.33 C ATOM 241 O GLU A 307 9.108 4.160 2.139 1.00 0.39 O ATOM 242 CB GLU A 307 10.941 5.219 3.943 1.00 0.59 C ATOM 243 CG GLU A 307 12.217 5.783 4.549 1.00 0.74 C ATOM 244 CD GLU A 307 12.032 7.171 5.124 1.00 1.17 C ATOM 245 OE1 GLU A 307 11.638 7.286 6.303 1.00 1.51 O ATOM 246 OE2 GLU A 307 12.257 8.158 4.392 1.00 1.91 O ATOM 0 H GLU A 307 12.510 4.563 2.111 1.00 0.37 H new ATOM 0 HA GLU A 307 11.254 3.126 4.297 1.00 0.42 H new ATOM 0 HB2 GLU A 307 10.629 5.854 3.114 1.00 0.59 H new ATOM 0 HB3 GLU A 307 10.147 5.254 4.688 1.00 0.59 H new ATOM 0 HG2 GLU A 307 12.567 5.113 5.335 1.00 0.74 H new ATOM 0 HG3 GLU A 307 12.994 5.812 3.785 1.00 0.74 H new ATOM 253 N LEU A 308 9.562 2.045 2.766 1.00 0.24 N ATOM 254 CA LEU A 308 8.440 1.451 2.051 1.00 0.16 C ATOM 255 C LEU A 308 7.270 1.151 2.982 1.00 0.15 C ATOM 256 O LEU A 308 7.450 0.874 4.166 1.00 0.21 O ATOM 257 CB LEU A 308 8.871 0.154 1.375 1.00 0.16 C ATOM 258 CG LEU A 308 9.923 0.282 0.276 1.00 0.15 C ATOM 259 CD1 LEU A 308 10.420 -1.096 -0.106 1.00 0.18 C ATOM 260 CD2 LEU A 308 9.354 0.994 -0.944 1.00 0.14 C ATOM 0 H LEU A 308 10.118 1.375 3.297 1.00 0.24 H new ATOM 0 HA LEU A 308 8.116 2.177 1.305 1.00 0.16 H new ATOM 0 HB2 LEU A 308 9.256 -0.519 2.141 1.00 0.16 H new ATOM 0 HB3 LEU A 308 7.987 -0.320 0.949 1.00 0.16 H new ATOM 0 HG LEU A 308 10.754 0.878 0.654 1.00 0.15 H new ATOM 0 HD11 LEU A 308 11.171 -1.007 -0.891 1.00 0.18 H new ATOM 0 HD12 LEU A 308 10.861 -1.578 0.766 1.00 0.18 H new ATOM 0 HD13 LEU A 308 9.586 -1.696 -0.469 1.00 0.18 H new ATOM 0 HD21 LEU A 308 10.124 1.072 -1.712 1.00 0.14 H new ATOM 0 HD22 LEU A 308 8.508 0.428 -1.334 1.00 0.14 H new ATOM 0 HD23 LEU A 308 9.022 1.993 -0.660 1.00 0.14 H new ATOM 272 N ILE A 309 6.077 1.216 2.425 1.00 0.12 N ATOM 273 CA ILE A 309 4.865 0.802 3.107 1.00 0.12 C ATOM 274 C ILE A 309 4.041 -0.094 2.175 1.00 0.11 C ATOM 275 O ILE A 309 3.637 0.320 1.089 1.00 0.15 O ATOM 276 CB ILE A 309 4.035 2.022 3.578 1.00 0.13 C ATOM 277 CG1 ILE A 309 2.711 1.570 4.194 1.00 0.15 C ATOM 278 CG2 ILE A 309 3.797 2.999 2.431 1.00 0.14 C ATOM 279 CD1 ILE A 309 1.873 2.710 4.729 1.00 0.21 C ATOM 0 H ILE A 309 5.919 1.561 1.478 1.00 0.12 H new ATOM 0 HA ILE A 309 5.139 0.239 3.999 1.00 0.12 H new ATOM 0 HB ILE A 309 4.607 2.543 4.346 1.00 0.13 H new ATOM 0 HG12 ILE A 309 2.136 1.029 3.443 1.00 0.15 H new ATOM 0 HG13 ILE A 309 2.917 0.870 5.004 1.00 0.15 H new ATOM 0 HG21 ILE A 309 3.212 3.846 2.790 1.00 0.14 H new ATOM 0 HG22 ILE A 309 4.755 3.355 2.051 1.00 0.14 H new ATOM 0 HG23 ILE A 309 3.254 2.496 1.631 1.00 0.14 H new ATOM 0 HD11 ILE A 309 0.949 2.315 5.151 1.00 0.21 H new ATOM 0 HD12 ILE A 309 2.429 3.238 5.504 1.00 0.21 H new ATOM 0 HD13 ILE A 309 1.636 3.399 3.918 1.00 0.21 H new ATOM 291 N CYS A 310 3.832 -1.333 2.586 1.00 0.12 N ATOM 292 CA CYS A 310 3.172 -2.315 1.742 1.00 0.12 C ATOM 293 C CYS A 310 1.725 -2.530 2.172 1.00 0.11 C ATOM 294 O CYS A 310 1.380 -2.418 3.352 1.00 0.12 O ATOM 295 CB CYS A 310 3.950 -3.633 1.779 1.00 0.14 C ATOM 296 SG CYS A 310 3.227 -4.957 0.784 1.00 1.36 S ATOM 0 H CYS A 310 4.111 -1.684 3.502 1.00 0.12 H new ATOM 0 HA CYS A 310 3.157 -1.939 0.719 1.00 0.12 H new ATOM 0 HB2 CYS A 310 4.967 -3.450 1.433 1.00 0.14 H new ATOM 0 HB3 CYS A 310 4.021 -3.970 2.813 1.00 0.14 H new ATOM 0 HG CYS A 310 2.005 -5.173 1.171 1.00 1.36 H new ATOM 302 N CYS A 311 0.886 -2.817 1.188 1.00 0.11 N ATOM 303 CA CYS A 311 -0.529 -3.065 1.406 1.00 0.12 C ATOM 304 C CYS A 311 -0.763 -4.443 2.024 1.00 0.14 C ATOM 305 O CYS A 311 0.052 -5.353 1.864 1.00 0.17 O ATOM 306 CB CYS A 311 -1.277 -2.953 0.075 1.00 0.16 C ATOM 307 SG CYS A 311 -3.070 -3.252 0.184 1.00 0.20 S ATOM 0 H CYS A 311 1.171 -2.884 0.211 1.00 0.11 H new ATOM 0 HA CYS A 311 -0.906 -2.318 2.104 1.00 0.12 H new ATOM 0 HB2 CYS A 311 -1.113 -1.957 -0.336 1.00 0.16 H new ATOM 0 HB3 CYS A 311 -0.846 -3.664 -0.630 1.00 0.16 H new ATOM 0 HG CYS A 311 -3.491 -2.935 1.372 1.00 0.20 H new ATOM 312 N ASP A 312 -1.857 -4.585 2.756 1.00 0.19 N ATOM 313 CA ASP A 312 -2.254 -5.882 3.291 1.00 0.26 C ATOM 314 C ASP A 312 -2.497 -6.885 2.163 1.00 0.27 C ATOM 315 O ASP A 312 -1.734 -7.841 1.986 1.00 0.31 O ATOM 316 CB ASP A 312 -3.500 -5.760 4.171 1.00 0.35 C ATOM 317 CG ASP A 312 -3.944 -7.096 4.746 1.00 0.53 C ATOM 318 OD1 ASP A 312 -3.072 -7.856 5.217 1.00 0.66 O ATOM 319 OD2 ASP A 312 -5.161 -7.387 4.730 1.00 0.64 O ATOM 0 H ASP A 312 -2.487 -3.819 2.994 1.00 0.19 H new ATOM 0 HA ASP A 312 -1.435 -6.248 3.910 1.00 0.26 H new ATOM 0 HB2 ASP A 312 -3.297 -5.067 4.987 1.00 0.35 H new ATOM 0 HB3 ASP A 312 -4.314 -5.333 3.585 1.00 0.35 H new ATOM 324 N GLY A 313 -3.547 -6.645 1.383 1.00 0.29 N ATOM 325 CA GLY A 313 -3.964 -7.599 0.368 1.00 0.37 C ATOM 326 C GLY A 313 -3.161 -7.530 -0.922 1.00 0.28 C ATOM 327 O GLY A 313 -3.408 -8.311 -1.842 1.00 0.31 O ATOM 0 H GLY A 313 -4.120 -5.803 1.436 1.00 0.29 H new ATOM 0 HA2 GLY A 313 -3.885 -8.606 0.778 1.00 0.37 H new ATOM 0 HA3 GLY A 313 -5.016 -7.430 0.137 1.00 0.37 H new ATOM 331 N CYS A 314 -2.205 -6.617 -1.005 1.00 0.25 N ATOM 332 CA CYS A 314 -1.385 -6.487 -2.206 1.00 0.24 C ATOM 333 C CYS A 314 0.089 -6.325 -1.854 1.00 0.18 C ATOM 334 O CYS A 314 0.447 -5.517 -0.999 1.00 0.17 O ATOM 335 CB CYS A 314 -1.838 -5.311 -3.073 1.00 0.35 C ATOM 336 SG CYS A 314 -3.525 -5.480 -3.745 1.00 1.34 S ATOM 0 H CYS A 314 -1.977 -5.957 -0.261 1.00 0.25 H new ATOM 0 HA CYS A 314 -1.513 -7.407 -2.776 1.00 0.24 H new ATOM 0 HB2 CYS A 314 -1.785 -4.397 -2.481 1.00 0.35 H new ATOM 0 HB3 CYS A 314 -1.139 -5.195 -3.902 1.00 0.35 H new ATOM 0 HG CYS A 314 -4.373 -4.918 -2.936 1.00 1.34 H new ATOM 341 N PRO A 315 0.951 -7.092 -2.536 1.00 0.22 N ATOM 342 CA PRO A 315 2.397 -7.142 -2.264 1.00 0.23 C ATOM 343 C PRO A 315 3.123 -5.835 -2.576 1.00 0.19 C ATOM 344 O PRO A 315 4.282 -5.658 -2.197 1.00 0.22 O ATOM 345 CB PRO A 315 2.913 -8.249 -3.194 1.00 0.33 C ATOM 346 CG PRO A 315 1.703 -8.969 -3.681 1.00 0.52 C ATOM 347 CD PRO A 315 0.579 -7.978 -3.644 1.00 0.31 C ATOM 0 HA PRO A 315 2.579 -7.322 -1.204 1.00 0.23 H new ATOM 0 HB2 PRO A 315 3.479 -7.829 -4.026 1.00 0.33 H new ATOM 0 HB3 PRO A 315 3.583 -8.925 -2.663 1.00 0.33 H new ATOM 0 HG2 PRO A 315 1.856 -9.346 -4.692 1.00 0.52 H new ATOM 0 HG3 PRO A 315 1.483 -9.830 -3.050 1.00 0.52 H new ATOM 0 HD2 PRO A 315 0.492 -7.433 -4.584 1.00 0.31 H new ATOM 0 HD3 PRO A 315 -0.381 -8.464 -3.467 1.00 0.31 H new ATOM 355 N ARG A 316 2.450 -4.929 -3.275 1.00 0.18 N ATOM 356 CA ARG A 316 3.045 -3.649 -3.631 1.00 0.18 C ATOM 357 C ARG A 316 3.414 -2.846 -2.390 1.00 0.14 C ATOM 358 O ARG A 316 2.620 -2.733 -1.451 1.00 0.17 O ATOM 359 CB ARG A 316 2.095 -2.813 -4.488 1.00 0.22 C ATOM 360 CG ARG A 316 1.932 -3.296 -5.915 1.00 0.32 C ATOM 361 CD ARG A 316 1.191 -2.263 -6.749 1.00 0.39 C ATOM 362 NE ARG A 316 1.042 -2.676 -8.142 1.00 0.67 N ATOM 363 CZ ARG A 316 0.323 -2.005 -9.046 1.00 0.87 C ATOM 364 NH1 ARG A 316 -0.329 -0.899 -8.703 1.00 1.30 N ATOM 365 NH2 ARG A 316 0.266 -2.440 -10.299 1.00 1.11 N ATOM 0 H ARG A 316 1.494 -5.058 -3.606 1.00 0.18 H new ATOM 0 HA ARG A 316 3.947 -3.872 -4.201 1.00 0.18 H new ATOM 0 HB2 ARG A 316 1.115 -2.799 -4.010 1.00 0.22 H new ATOM 0 HB3 ARG A 316 2.456 -1.785 -4.507 1.00 0.22 H new ATOM 0 HG2 ARG A 316 2.911 -3.490 -6.353 1.00 0.32 H new ATOM 0 HG3 ARG A 316 1.386 -4.239 -5.925 1.00 0.32 H new ATOM 0 HD2 ARG A 316 0.205 -2.090 -6.317 1.00 0.39 H new ATOM 0 HD3 ARG A 316 1.728 -1.315 -6.709 1.00 0.39 H new ATOM 0 HE ARG A 316 1.515 -3.528 -8.443 1.00 0.67 H new ATOM 0 HH11 ARG A 316 -0.283 -0.557 -7.743 1.00 1.30 H new ATOM 0 HH12 ARG A 316 -0.876 -0.393 -9.399 1.00 1.30 H new ATOM 0 HH21 ARG A 316 0.770 -3.284 -10.569 1.00 1.11 H new ATOM 0 HH22 ARG A 316 -0.282 -1.930 -10.992 1.00 1.11 H new ATOM 379 N ALA A 317 4.616 -2.300 -2.396 1.00 0.12 N ATOM 380 CA ALA A 317 5.043 -1.376 -1.364 1.00 0.11 C ATOM 381 C ALA A 317 5.236 -0.005 -1.988 1.00 0.10 C ATOM 382 O ALA A 317 5.483 0.105 -3.186 1.00 0.14 O ATOM 383 CB ALA A 317 6.323 -1.857 -0.689 1.00 0.14 C ATOM 0 H ALA A 317 5.319 -2.483 -3.112 1.00 0.12 H new ATOM 0 HA ALA A 317 4.278 -1.319 -0.590 1.00 0.11 H new ATOM 0 HB1 ALA A 317 6.619 -1.144 0.080 1.00 0.14 H new ATOM 0 HB2 ALA A 317 6.150 -2.832 -0.233 1.00 0.14 H new ATOM 0 HB3 ALA A 317 7.117 -1.940 -1.431 1.00 0.14 H new ATOM 389 N PHE A 318 5.088 1.035 -1.194 1.00 0.11 N ATOM 390 CA PHE A 318 5.164 2.396 -1.705 1.00 0.10 C ATOM 391 C PHE A 318 6.035 3.252 -0.804 1.00 0.11 C ATOM 392 O PHE A 318 6.386 2.844 0.293 1.00 0.14 O ATOM 393 CB PHE A 318 3.767 3.019 -1.764 1.00 0.12 C ATOM 394 CG PHE A 318 2.733 2.216 -2.509 1.00 0.13 C ATOM 395 CD1 PHE A 318 2.088 1.154 -1.891 1.00 0.15 C ATOM 396 CD2 PHE A 318 2.372 2.551 -3.803 1.00 0.18 C ATOM 397 CE1 PHE A 318 1.117 0.434 -2.555 1.00 0.19 C ATOM 398 CE2 PHE A 318 1.390 1.839 -4.468 1.00 0.21 C ATOM 399 CZ PHE A 318 0.760 0.781 -3.839 1.00 0.21 C ATOM 0 H PHE A 318 4.914 0.968 -0.191 1.00 0.11 H new ATOM 0 HA PHE A 318 5.595 2.356 -2.705 1.00 0.10 H new ATOM 0 HB2 PHE A 318 3.415 3.177 -0.745 1.00 0.12 H new ATOM 0 HB3 PHE A 318 3.845 4.001 -2.230 1.00 0.12 H new ATOM 0 HD1 PHE A 318 2.350 0.888 -0.877 1.00 0.15 H new ATOM 0 HD2 PHE A 318 2.862 3.376 -4.298 1.00 0.18 H new ATOM 0 HE1 PHE A 318 0.637 -0.402 -2.068 1.00 0.19 H new ATOM 0 HE2 PHE A 318 1.116 2.109 -5.477 1.00 0.21 H new ATOM 0 HZ PHE A 318 -0.011 0.227 -4.354 1.00 0.21 H new ATOM 409 N HIS A 319 6.389 4.435 -1.275 1.00 0.11 N ATOM 410 CA HIS A 319 7.017 5.425 -0.420 1.00 0.12 C ATOM 411 C HIS A 319 5.949 6.370 0.098 1.00 0.12 C ATOM 412 O HIS A 319 4.994 6.658 -0.625 1.00 0.13 O ATOM 413 CB HIS A 319 8.096 6.213 -1.169 1.00 0.14 C ATOM 414 CG HIS A 319 9.321 5.411 -1.494 1.00 0.14 C ATOM 415 ND1 HIS A 319 9.572 4.974 -2.769 1.00 0.16 N ATOM 416 CD2 HIS A 319 10.326 4.999 -0.683 1.00 0.17 C ATOM 417 CE1 HIS A 319 10.711 4.307 -2.708 1.00 0.18 C ATOM 418 NE2 HIS A 319 11.209 4.299 -1.465 1.00 0.18 N ATOM 0 H HIS A 319 6.253 4.732 -2.241 1.00 0.11 H new ATOM 0 HA HIS A 319 7.504 4.913 0.410 1.00 0.12 H new ATOM 0 HB2 HIS A 319 7.672 6.601 -2.095 1.00 0.14 H new ATOM 0 HB3 HIS A 319 8.387 7.074 -0.567 1.00 0.14 H new ATOM 0 HD2 HIS A 319 10.415 5.186 0.377 1.00 0.17 H new ATOM 0 HE1 HIS A 319 11.181 3.828 -3.554 1.00 0.18 H new ATOM 0 HE2 HIS A 319 12.076 3.858 -1.159 1.00 0.18 H new ATOM 426 N LEU A 320 6.099 6.852 1.321 1.00 0.14 N ATOM 427 CA LEU A 320 5.046 7.631 1.961 1.00 0.15 C ATOM 428 C LEU A 320 4.674 8.847 1.118 1.00 0.14 C ATOM 429 O LEU A 320 3.501 9.055 0.797 1.00 0.15 O ATOM 430 CB LEU A 320 5.476 8.072 3.360 1.00 0.18 C ATOM 431 CG LEU A 320 5.670 6.947 4.378 1.00 0.22 C ATOM 432 CD1 LEU A 320 6.128 7.513 5.712 1.00 0.27 C ATOM 433 CD2 LEU A 320 4.386 6.153 4.553 1.00 0.23 C ATOM 0 H LEU A 320 6.935 6.720 1.890 1.00 0.14 H new ATOM 0 HA LEU A 320 4.167 6.993 2.049 1.00 0.15 H new ATOM 0 HB2 LEU A 320 6.411 8.626 3.275 1.00 0.18 H new ATOM 0 HB3 LEU A 320 4.729 8.764 3.749 1.00 0.18 H new ATOM 0 HG LEU A 320 6.440 6.274 4.002 1.00 0.22 H new ATOM 0 HD11 LEU A 320 6.262 6.700 6.426 1.00 0.27 H new ATOM 0 HD12 LEU A 320 7.074 8.038 5.579 1.00 0.27 H new ATOM 0 HD13 LEU A 320 5.377 8.207 6.090 1.00 0.27 H new ATOM 0 HD21 LEU A 320 4.546 5.358 5.281 1.00 0.23 H new ATOM 0 HD22 LEU A 320 3.595 6.814 4.906 1.00 0.23 H new ATOM 0 HD23 LEU A 320 4.095 5.717 3.598 1.00 0.23 H new ATOM 445 N ALA A 321 5.684 9.619 0.737 1.00 0.15 N ATOM 446 CA ALA A 321 5.477 10.835 -0.040 1.00 0.16 C ATOM 447 C ALA A 321 5.102 10.534 -1.493 1.00 0.16 C ATOM 448 O ALA A 321 4.415 11.328 -2.132 1.00 0.20 O ATOM 449 CB ALA A 321 6.723 11.702 0.009 1.00 0.19 C ATOM 0 H ALA A 321 6.661 9.423 0.955 1.00 0.15 H new ATOM 0 HA ALA A 321 4.640 11.371 0.408 1.00 0.16 H new ATOM 0 HB1 ALA A 321 6.559 12.608 -0.574 1.00 0.19 H new ATOM 0 HB2 ALA A 321 6.939 11.970 1.043 1.00 0.19 H new ATOM 0 HB3 ALA A 321 7.566 11.151 -0.407 1.00 0.19 H new ATOM 455 N CYS A 322 5.556 9.393 -2.009 1.00 0.15 N ATOM 456 CA CYS A 322 5.282 9.017 -3.396 1.00 0.16 C ATOM 457 C CYS A 322 3.825 8.618 -3.573 1.00 0.14 C ATOM 458 O CYS A 322 3.299 8.631 -4.686 1.00 0.18 O ATOM 459 CB CYS A 322 6.201 7.876 -3.842 1.00 0.17 C ATOM 460 SG CYS A 322 7.973 8.298 -3.826 1.00 0.21 S ATOM 0 H CYS A 322 6.113 8.715 -1.490 1.00 0.15 H new ATOM 0 HA CYS A 322 5.480 9.887 -4.023 1.00 0.16 H new ATOM 0 HB2 CYS A 322 6.037 7.017 -3.192 1.00 0.17 H new ATOM 0 HB3 CYS A 322 5.920 7.571 -4.850 1.00 0.17 H new ATOM 0 HG CYS A 322 8.649 7.355 -4.411 1.00 0.21 H new ATOM 465 N LEU A 323 3.182 8.261 -2.471 1.00 0.13 N ATOM 466 CA LEU A 323 1.768 7.931 -2.485 1.00 0.15 C ATOM 467 C LEU A 323 0.918 9.169 -2.692 1.00 0.19 C ATOM 468 O LEU A 323 1.345 10.289 -2.419 1.00 0.20 O ATOM 469 CB LEU A 323 1.359 7.263 -1.176 1.00 0.15 C ATOM 470 CG LEU A 323 1.662 5.775 -1.080 1.00 0.15 C ATOM 471 CD1 LEU A 323 1.503 5.292 0.348 1.00 0.19 C ATOM 472 CD2 LEU A 323 0.739 5.002 -2.004 1.00 0.20 C ATOM 0 H LEU A 323 3.621 8.193 -1.553 1.00 0.13 H new ATOM 0 HA LEU A 323 1.604 7.243 -3.315 1.00 0.15 H new ATOM 0 HB2 LEU A 323 1.863 7.773 -0.355 1.00 0.15 H new ATOM 0 HB3 LEU A 323 0.288 7.408 -1.033 1.00 0.15 H new ATOM 0 HG LEU A 323 2.694 5.605 -1.386 1.00 0.15 H new ATOM 0 HD11 LEU A 323 1.724 4.226 0.398 1.00 0.19 H new ATOM 0 HD12 LEU A 323 2.192 5.836 0.995 1.00 0.19 H new ATOM 0 HD13 LEU A 323 0.479 5.467 0.679 1.00 0.19 H new ATOM 0 HD21 LEU A 323 0.960 3.937 -1.932 1.00 0.20 H new ATOM 0 HD22 LEU A 323 -0.297 5.178 -1.714 1.00 0.20 H new ATOM 0 HD23 LEU A 323 0.890 5.335 -3.031 1.00 0.20 H new ATOM 484 N SER A 324 -0.275 8.951 -3.208 1.00 0.24 N ATOM 485 CA SER A 324 -1.275 9.991 -3.315 1.00 0.30 C ATOM 486 C SER A 324 -2.648 9.394 -3.005 1.00 0.33 C ATOM 487 O SER A 324 -3.136 8.536 -3.747 1.00 0.38 O ATOM 488 CB SER A 324 -1.255 10.603 -4.711 1.00 0.39 C ATOM 489 OG SER A 324 -2.130 11.715 -4.797 1.00 0.93 O ATOM 0 H SER A 324 -0.578 8.045 -3.565 1.00 0.24 H new ATOM 0 HA SER A 324 -1.058 10.784 -2.599 1.00 0.30 H new ATOM 0 HB2 SER A 324 -0.241 10.915 -4.959 1.00 0.39 H new ATOM 0 HB3 SER A 324 -1.546 9.851 -5.445 1.00 0.39 H new ATOM 0 HG SER A 324 -2.096 12.089 -5.702 1.00 0.93 H new ATOM 495 N PRO A 325 -3.283 9.811 -1.898 1.00 0.33 N ATOM 496 CA PRO A 325 -2.737 10.812 -0.977 1.00 0.30 C ATOM 497 C PRO A 325 -1.578 10.271 -0.142 1.00 0.26 C ATOM 498 O PRO A 325 -1.654 9.167 0.402 1.00 0.31 O ATOM 499 CB PRO A 325 -3.922 11.157 -0.067 1.00 0.35 C ATOM 500 CG PRO A 325 -5.116 10.520 -0.696 1.00 0.61 C ATOM 501 CD PRO A 325 -4.597 9.340 -1.453 1.00 0.40 C ATOM 0 HA PRO A 325 -2.330 11.667 -1.516 1.00 0.30 H new ATOM 0 HB2 PRO A 325 -3.763 10.778 0.943 1.00 0.35 H new ATOM 0 HB3 PRO A 325 -4.052 12.236 0.014 1.00 0.35 H new ATOM 0 HG2 PRO A 325 -5.839 10.213 0.060 1.00 0.61 H new ATOM 0 HG3 PRO A 325 -5.627 11.217 -1.360 1.00 0.61 H new ATOM 0 HD2 PRO A 325 -4.520 8.454 -0.823 1.00 0.40 H new ATOM 0 HD3 PRO A 325 -5.242 9.079 -2.292 1.00 0.40 H new ATOM 509 N PRO A 326 -0.484 11.044 -0.052 1.00 0.22 N ATOM 510 CA PRO A 326 0.709 10.656 0.705 1.00 0.20 C ATOM 511 C PRO A 326 0.446 10.527 2.203 1.00 0.21 C ATOM 512 O PRO A 326 -0.315 11.305 2.789 1.00 0.28 O ATOM 513 CB PRO A 326 1.704 11.792 0.445 1.00 0.20 C ATOM 514 CG PRO A 326 0.884 12.938 -0.042 1.00 0.42 C ATOM 515 CD PRO A 326 -0.319 12.346 -0.713 1.00 0.27 C ATOM 0 HA PRO A 326 1.068 9.676 0.391 1.00 0.20 H new ATOM 0 HB2 PRO A 326 2.245 12.055 1.354 1.00 0.20 H new ATOM 0 HB3 PRO A 326 2.448 11.500 -0.296 1.00 0.20 H new ATOM 0 HG2 PRO A 326 0.588 13.583 0.786 1.00 0.42 H new ATOM 0 HG3 PRO A 326 1.453 13.554 -0.739 1.00 0.42 H new ATOM 0 HD2 PRO A 326 -1.200 12.975 -0.583 1.00 0.27 H new ATOM 0 HD3 PRO A 326 -0.164 12.233 -1.786 1.00 0.27 H new ATOM 523 N LEU A 327 1.083 9.537 2.808 1.00 0.23 N ATOM 524 CA LEU A 327 0.985 9.311 4.243 1.00 0.25 C ATOM 525 C LEU A 327 2.123 10.029 4.954 1.00 0.25 C ATOM 526 O LEU A 327 3.271 9.971 4.512 1.00 0.32 O ATOM 527 CB LEU A 327 1.046 7.808 4.566 1.00 0.29 C ATOM 528 CG LEU A 327 -0.242 7.003 4.337 1.00 0.35 C ATOM 529 CD1 LEU A 327 -1.382 7.567 5.167 1.00 1.03 C ATOM 530 CD2 LEU A 327 -0.615 6.957 2.861 1.00 0.81 C ATOM 0 H LEU A 327 1.681 8.869 2.321 1.00 0.23 H new ATOM 0 HA LEU A 327 0.028 9.703 4.588 1.00 0.25 H new ATOM 0 HB2 LEU A 327 1.838 7.362 3.964 1.00 0.29 H new ATOM 0 HB3 LEU A 327 1.337 7.695 5.610 1.00 0.29 H new ATOM 0 HG LEU A 327 -0.056 5.979 4.661 1.00 0.35 H new ATOM 0 HD11 LEU A 327 -2.285 6.982 4.990 1.00 1.03 H new ATOM 0 HD12 LEU A 327 -1.120 7.520 6.224 1.00 1.03 H new ATOM 0 HD13 LEU A 327 -1.560 8.604 4.883 1.00 1.03 H new ATOM 0 HD21 LEU A 327 -1.531 6.380 2.735 1.00 0.81 H new ATOM 0 HD22 LEU A 327 -0.772 7.971 2.494 1.00 0.81 H new ATOM 0 HD23 LEU A 327 0.191 6.487 2.297 1.00 0.81 H new ATOM 542 N ARG A 328 1.804 10.714 6.044 1.00 0.25 N ATOM 543 CA ARG A 328 2.819 11.406 6.831 1.00 0.29 C ATOM 544 C ARG A 328 3.376 10.476 7.900 1.00 0.28 C ATOM 545 O ARG A 328 4.508 10.637 8.358 1.00 0.34 O ATOM 546 CB ARG A 328 2.241 12.670 7.482 1.00 0.38 C ATOM 547 CG ARG A 328 1.099 12.398 8.449 1.00 0.50 C ATOM 548 CD ARG A 328 0.540 13.680 9.043 1.00 0.93 C ATOM 549 NE ARG A 328 1.507 14.364 9.905 1.00 1.56 N ATOM 550 CZ ARG A 328 1.235 15.471 10.597 1.00 2.11 C ATOM 551 NH1 ARG A 328 0.018 15.998 10.554 1.00 2.14 N ATOM 552 NH2 ARG A 328 2.171 16.038 11.357 1.00 3.15 N ATOM 0 H ARG A 328 0.854 10.806 6.404 1.00 0.25 H new ATOM 0 HA ARG A 328 3.625 11.705 6.161 1.00 0.29 H new ATOM 0 HB2 ARG A 328 3.038 13.190 8.013 1.00 0.38 H new ATOM 0 HB3 ARG A 328 1.889 13.342 6.699 1.00 0.38 H new ATOM 0 HG2 ARG A 328 0.304 11.862 7.930 1.00 0.50 H new ATOM 0 HG3 ARG A 328 1.450 11.749 9.252 1.00 0.50 H new ATOM 0 HD2 ARG A 328 0.239 14.349 8.237 1.00 0.93 H new ATOM 0 HD3 ARG A 328 -0.357 13.450 9.619 1.00 0.93 H new ATOM 0 HE ARG A 328 2.445 13.970 9.980 1.00 1.56 H new ATOM 0 HH11 ARG A 328 -0.709 15.556 9.992 1.00 2.14 H new ATOM 0 HH12 ARG A 328 -0.190 16.845 11.083 1.00 2.14 H new ATOM 0 HH21 ARG A 328 3.102 15.625 11.412 1.00 3.15 H new ATOM 0 HH22 ARG A 328 1.956 16.885 11.884 1.00 3.15 H new ATOM 566 N GLU A 329 2.567 9.504 8.290 1.00 0.26 N ATOM 567 CA GLU A 329 2.960 8.538 9.302 1.00 0.30 C ATOM 568 C GLU A 329 2.377 7.168 8.981 1.00 0.22 C ATOM 569 O GLU A 329 1.392 7.057 8.247 1.00 0.27 O ATOM 570 CB GLU A 329 2.503 9.007 10.687 1.00 0.47 C ATOM 571 CG GLU A 329 1.009 9.272 10.786 1.00 0.71 C ATOM 572 CD GLU A 329 0.612 9.818 12.138 1.00 1.11 C ATOM 573 OE1 GLU A 329 0.415 9.016 13.073 1.00 1.23 O ATOM 574 OE2 GLU A 329 0.516 11.053 12.280 1.00 1.57 O ATOM 0 H GLU A 329 1.628 9.363 7.918 1.00 0.26 H new ATOM 0 HA GLU A 329 4.047 8.456 9.306 1.00 0.30 H new ATOM 0 HB2 GLU A 329 2.778 8.253 11.424 1.00 0.47 H new ATOM 0 HB3 GLU A 329 3.042 9.918 10.947 1.00 0.47 H new ATOM 0 HG2 GLU A 329 0.716 9.979 10.010 1.00 0.71 H new ATOM 0 HG3 GLU A 329 0.465 8.347 10.596 1.00 0.71 H new ATOM 581 N ILE A 330 2.998 6.138 9.534 1.00 0.21 N ATOM 582 CA ILE A 330 2.631 4.760 9.246 1.00 0.19 C ATOM 583 C ILE A 330 1.340 4.367 9.956 1.00 0.20 C ATOM 584 O ILE A 330 1.229 4.473 11.176 1.00 0.27 O ATOM 585 CB ILE A 330 3.763 3.787 9.643 1.00 0.25 C ATOM 586 CG1 ILE A 330 5.012 4.055 8.797 1.00 0.28 C ATOM 587 CG2 ILE A 330 3.316 2.340 9.490 1.00 0.26 C ATOM 588 CD1 ILE A 330 4.779 3.922 7.307 1.00 0.26 C ATOM 0 H ILE A 330 3.770 6.233 10.194 1.00 0.21 H new ATOM 0 HA ILE A 330 2.469 4.690 8.170 1.00 0.19 H new ATOM 0 HB ILE A 330 4.007 3.955 10.692 1.00 0.25 H new ATOM 0 HG12 ILE A 330 5.376 5.060 9.010 1.00 0.28 H new ATOM 0 HG13 ILE A 330 5.798 3.362 9.096 1.00 0.28 H new ATOM 0 HG21 ILE A 330 4.131 1.675 9.776 1.00 0.26 H new ATOM 0 HG22 ILE A 330 2.455 2.155 10.132 1.00 0.26 H new ATOM 0 HG23 ILE A 330 3.041 2.152 8.452 1.00 0.26 H new ATOM 0 HD11 ILE A 330 5.708 4.126 6.774 1.00 0.26 H new ATOM 0 HD12 ILE A 330 4.445 2.910 7.080 1.00 0.26 H new ATOM 0 HD13 ILE A 330 4.016 4.635 6.993 1.00 0.26 H new ATOM 600 N PRO A 331 0.343 3.934 9.172 1.00 0.19 N ATOM 601 CA PRO A 331 -0.942 3.465 9.693 1.00 0.23 C ATOM 602 C PRO A 331 -0.789 2.316 10.684 1.00 0.24 C ATOM 603 O PRO A 331 -0.035 1.368 10.443 1.00 0.29 O ATOM 604 CB PRO A 331 -1.697 2.965 8.463 1.00 0.29 C ATOM 605 CG PRO A 331 -0.981 3.504 7.275 1.00 0.27 C ATOM 606 CD PRO A 331 0.406 3.898 7.706 1.00 0.19 C ATOM 0 HA PRO A 331 -1.451 4.265 10.231 1.00 0.23 H new ATOM 0 HB2 PRO A 331 -1.721 1.876 8.440 1.00 0.29 H new ATOM 0 HB3 PRO A 331 -2.732 3.306 8.479 1.00 0.29 H new ATOM 0 HG2 PRO A 331 -0.936 2.754 6.485 1.00 0.27 H new ATOM 0 HG3 PRO A 331 -1.512 4.364 6.868 1.00 0.27 H new ATOM 0 HD2 PRO A 331 1.148 3.179 7.359 1.00 0.19 H new ATOM 0 HD3 PRO A 331 0.687 4.869 7.298 1.00 0.19 H new ATOM 614 N SER A 332 -1.557 2.370 11.759 1.00 0.34 N ATOM 615 CA SER A 332 -1.479 1.372 12.813 1.00 0.45 C ATOM 616 C SER A 332 -2.476 0.247 12.555 1.00 0.37 C ATOM 617 O SER A 332 -3.150 -0.240 13.462 1.00 0.60 O ATOM 618 CB SER A 332 -1.736 2.037 14.166 1.00 0.67 C ATOM 619 OG SER A 332 -2.763 3.013 14.065 1.00 1.66 O ATOM 0 H SER A 332 -2.248 3.102 11.926 1.00 0.34 H new ATOM 0 HA SER A 332 -0.481 0.934 12.824 1.00 0.45 H new ATOM 0 HB2 SER A 332 -2.018 1.281 14.899 1.00 0.67 H new ATOM 0 HB3 SER A 332 -0.819 2.504 14.526 1.00 0.67 H new ATOM 0 HG SER A 332 -2.911 3.424 14.942 1.00 1.66 H new ATOM 625 N GLY A 333 -2.575 -0.141 11.295 1.00 0.41 N ATOM 626 CA GLY A 333 -3.451 -1.218 10.902 1.00 0.34 C ATOM 627 C GLY A 333 -3.240 -1.586 9.457 1.00 0.36 C ATOM 628 O GLY A 333 -2.321 -1.070 8.813 1.00 0.46 O ATOM 0 H GLY A 333 -2.054 0.280 10.526 1.00 0.41 H new ATOM 0 HA2 GLY A 333 -3.269 -2.088 11.533 1.00 0.34 H new ATOM 0 HA3 GLY A 333 -4.489 -0.923 11.058 1.00 0.34 H new ATOM 632 N THR A 334 -4.088 -2.457 8.943 1.00 0.33 N ATOM 633 CA THR A 334 -3.965 -2.930 7.575 1.00 0.34 C ATOM 634 C THR A 334 -4.170 -1.800 6.577 1.00 0.29 C ATOM 635 O THR A 334 -5.254 -1.228 6.473 1.00 0.35 O ATOM 636 CB THR A 334 -4.972 -4.060 7.288 1.00 0.41 C ATOM 637 OG1 THR A 334 -6.237 -3.760 7.896 1.00 0.58 O ATOM 638 CG2 THR A 334 -4.457 -5.392 7.807 1.00 0.48 C ATOM 0 H THR A 334 -4.875 -2.854 9.456 1.00 0.33 H new ATOM 0 HA THR A 334 -2.953 -3.318 7.460 1.00 0.34 H new ATOM 0 HB THR A 334 -5.098 -4.135 6.208 1.00 0.41 H new ATOM 0 HG1 THR A 334 -6.491 -2.837 7.685 1.00 0.58 H new ATOM 0 HG21 THR A 334 -5.186 -6.173 7.592 1.00 0.48 H new ATOM 0 HG22 THR A 334 -3.513 -5.633 7.318 1.00 0.48 H new ATOM 0 HG23 THR A 334 -4.302 -5.327 8.884 1.00 0.48 H new ATOM 646 N TRP A 335 -3.109 -1.483 5.848 1.00 0.23 N ATOM 647 CA TRP A 335 -3.153 -0.418 4.863 1.00 0.20 C ATOM 648 C TRP A 335 -3.589 -0.979 3.516 1.00 0.17 C ATOM 649 O TRP A 335 -3.235 -2.106 3.161 1.00 0.18 O ATOM 650 CB TRP A 335 -1.783 0.267 4.745 1.00 0.21 C ATOM 651 CG TRP A 335 -1.785 1.414 3.782 1.00 0.20 C ATOM 652 CD1 TRP A 335 -2.172 2.697 4.034 1.00 0.23 C ATOM 653 CD2 TRP A 335 -1.405 1.374 2.403 1.00 0.20 C ATOM 654 NE1 TRP A 335 -2.065 3.455 2.892 1.00 0.24 N ATOM 655 CE2 TRP A 335 -1.593 2.664 1.879 1.00 0.23 C ATOM 656 CE3 TRP A 335 -0.923 0.369 1.567 1.00 0.21 C ATOM 657 CZ2 TRP A 335 -1.323 2.972 0.545 1.00 0.27 C ATOM 658 CZ3 TRP A 335 -0.653 0.676 0.248 1.00 0.26 C ATOM 659 CH2 TRP A 335 -0.854 1.966 -0.250 1.00 0.29 C ATOM 0 H TRP A 335 -2.206 -1.951 5.923 1.00 0.23 H new ATOM 0 HA TRP A 335 -3.878 0.330 5.185 1.00 0.20 H new ATOM 0 HB2 TRP A 335 -1.476 0.625 5.728 1.00 0.21 H new ATOM 0 HB3 TRP A 335 -1.042 -0.466 4.427 1.00 0.21 H new ATOM 0 HD1 TRP A 335 -2.513 3.064 4.991 1.00 0.23 H new ATOM 0 HE1 TRP A 335 -2.299 4.445 2.812 1.00 0.24 H new ATOM 0 HE3 TRP A 335 -0.764 -0.631 1.943 1.00 0.21 H new ATOM 0 HZ2 TRP A 335 -1.479 3.968 0.157 1.00 0.27 H new ATOM 0 HZ3 TRP A 335 -0.280 -0.095 -0.410 1.00 0.26 H new ATOM 0 HH2 TRP A 335 -0.633 2.172 -1.287 1.00 0.29 H new ATOM 670 N ARG A 336 -4.359 -0.198 2.772 1.00 0.18 N ATOM 671 CA ARG A 336 -4.873 -0.634 1.486 1.00 0.19 C ATOM 672 C ARG A 336 -4.442 0.318 0.379 1.00 0.21 C ATOM 673 O ARG A 336 -4.489 1.534 0.548 1.00 0.27 O ATOM 674 CB ARG A 336 -6.396 -0.702 1.523 1.00 0.28 C ATOM 675 CG ARG A 336 -6.941 -1.730 2.493 1.00 0.43 C ATOM 676 CD ARG A 336 -8.455 -1.662 2.568 1.00 0.63 C ATOM 677 NE ARG A 336 -9.003 -2.569 3.573 1.00 1.09 N ATOM 678 CZ ARG A 336 -10.287 -2.595 3.934 1.00 1.55 C ATOM 679 NH1 ARG A 336 -11.167 -1.790 3.347 1.00 1.85 N ATOM 680 NH2 ARG A 336 -10.687 -3.424 4.887 1.00 1.99 N ATOM 0 H ARG A 336 -4.641 0.745 3.040 1.00 0.18 H new ATOM 0 HA ARG A 336 -4.467 -1.624 1.281 1.00 0.19 H new ATOM 0 HB2 ARG A 336 -6.787 0.279 1.791 1.00 0.28 H new ATOM 0 HB3 ARG A 336 -6.764 -0.930 0.523 1.00 0.28 H new ATOM 0 HG2 ARG A 336 -6.634 -2.728 2.181 1.00 0.43 H new ATOM 0 HG3 ARG A 336 -6.517 -1.561 3.483 1.00 0.43 H new ATOM 0 HD2 ARG A 336 -8.759 -0.641 2.799 1.00 0.63 H new ATOM 0 HD3 ARG A 336 -8.876 -1.907 1.593 1.00 0.63 H new ATOM 0 HE ARG A 336 -8.365 -3.223 4.027 1.00 1.09 H new ATOM 0 HH11 ARG A 336 -10.862 -1.147 2.616 1.00 1.85 H new ATOM 0 HH12 ARG A 336 -12.147 -1.815 3.628 1.00 1.85 H new ATOM 0 HH21 ARG A 336 -10.014 -4.040 5.343 1.00 1.99 H new ATOM 0 HH22 ARG A 336 -11.668 -3.446 5.165 1.00 1.99 H new ATOM 694 N CYS A 337 -4.027 -0.244 -0.749 1.00 0.24 N ATOM 695 CA CYS A 337 -3.685 0.552 -1.924 1.00 0.32 C ATOM 696 C CYS A 337 -4.967 0.972 -2.646 1.00 0.40 C ATOM 697 O CYS A 337 -6.057 0.532 -2.265 1.00 0.37 O ATOM 698 CB CYS A 337 -2.785 -0.254 -2.865 1.00 0.37 C ATOM 699 SG CYS A 337 -3.482 -1.860 -3.362 1.00 0.63 S ATOM 0 H CYS A 337 -3.918 -1.250 -0.877 1.00 0.24 H new ATOM 0 HA CYS A 337 -3.143 1.444 -1.609 1.00 0.32 H new ATOM 0 HB2 CYS A 337 -2.589 0.338 -3.759 1.00 0.37 H new ATOM 0 HB3 CYS A 337 -1.825 -0.422 -2.377 1.00 0.37 H new ATOM 0 HG CYS A 337 -4.349 -2.250 -2.476 1.00 0.63 H new ATOM 704 N SER A 338 -4.848 1.800 -3.679 1.00 0.53 N ATOM 705 CA SER A 338 -6.016 2.305 -4.400 1.00 0.63 C ATOM 706 C SER A 338 -6.930 1.172 -4.886 1.00 0.62 C ATOM 707 O SER A 338 -8.155 1.249 -4.742 1.00 0.63 O ATOM 708 CB SER A 338 -5.560 3.166 -5.580 1.00 0.81 C ATOM 709 OG SER A 338 -4.781 4.266 -5.131 1.00 1.47 O ATOM 0 H SER A 338 -3.955 2.137 -4.037 1.00 0.53 H new ATOM 0 HA SER A 338 -6.599 2.912 -3.707 1.00 0.63 H new ATOM 0 HB2 SER A 338 -4.977 2.561 -6.274 1.00 0.81 H new ATOM 0 HB3 SER A 338 -6.429 3.530 -6.128 1.00 0.81 H new ATOM 0 HG SER A 338 -4.498 4.802 -5.901 1.00 1.47 H new ATOM 715 N SER A 339 -6.335 0.114 -5.437 1.00 0.64 N ATOM 716 CA SER A 339 -7.103 -1.015 -5.959 1.00 0.69 C ATOM 717 C SER A 339 -7.944 -1.666 -4.859 1.00 0.59 C ATOM 718 O SER A 339 -9.116 -1.972 -5.064 1.00 0.63 O ATOM 719 CB SER A 339 -6.170 -2.051 -6.592 1.00 0.79 C ATOM 720 OG SER A 339 -6.902 -3.124 -7.155 1.00 1.67 O ATOM 0 H SER A 339 -5.324 0.016 -5.533 1.00 0.64 H new ATOM 0 HA SER A 339 -7.779 -0.634 -6.725 1.00 0.69 H new ATOM 0 HB2 SER A 339 -5.565 -1.576 -7.364 1.00 0.79 H new ATOM 0 HB3 SER A 339 -5.482 -2.433 -5.838 1.00 0.79 H new ATOM 0 HG SER A 339 -6.282 -3.770 -7.553 1.00 1.67 H new ATOM 726 N CYS A 340 -7.340 -1.858 -3.692 1.00 0.51 N ATOM 727 CA CYS A 340 -8.033 -2.452 -2.552 1.00 0.48 C ATOM 728 C CYS A 340 -9.232 -1.603 -2.134 1.00 0.48 C ATOM 729 O CYS A 340 -10.294 -2.132 -1.804 1.00 0.57 O ATOM 730 CB CYS A 340 -7.078 -2.635 -1.376 1.00 0.45 C ATOM 731 SG CYS A 340 -5.784 -3.883 -1.657 1.00 0.55 S ATOM 0 H CYS A 340 -6.368 -1.610 -3.509 1.00 0.51 H new ATOM 0 HA CYS A 340 -8.400 -3.432 -2.859 1.00 0.48 H new ATOM 0 HB2 CYS A 340 -6.604 -1.679 -1.155 1.00 0.45 H new ATOM 0 HB3 CYS A 340 -7.654 -2.917 -0.494 1.00 0.45 H new ATOM 0 HG CYS A 340 -4.889 -3.799 -0.718 1.00 0.55 H new ATOM 736 N LEU A 341 -9.055 -0.287 -2.142 1.00 0.48 N ATOM 737 CA LEU A 341 -10.132 0.630 -1.782 1.00 0.59 C ATOM 738 C LEU A 341 -11.308 0.473 -2.744 1.00 0.69 C ATOM 739 O LEU A 341 -12.467 0.478 -2.330 1.00 0.85 O ATOM 740 CB LEU A 341 -9.628 2.076 -1.802 1.00 0.66 C ATOM 741 CG LEU A 341 -8.469 2.373 -0.849 1.00 0.62 C ATOM 742 CD1 LEU A 341 -8.023 3.819 -0.988 1.00 0.78 C ATOM 743 CD2 LEU A 341 -8.869 2.075 0.587 1.00 0.65 C ATOM 0 H LEU A 341 -8.178 0.169 -2.393 1.00 0.48 H new ATOM 0 HA LEU A 341 -10.469 0.388 -0.774 1.00 0.59 H new ATOM 0 HB2 LEU A 341 -9.315 2.321 -2.817 1.00 0.66 H new ATOM 0 HB3 LEU A 341 -10.459 2.737 -1.556 1.00 0.66 H new ATOM 0 HG LEU A 341 -7.632 1.727 -1.114 1.00 0.62 H new ATOM 0 HD11 LEU A 341 -7.198 4.013 -0.303 1.00 0.78 H new ATOM 0 HD12 LEU A 341 -7.695 4.002 -2.011 1.00 0.78 H new ATOM 0 HD13 LEU A 341 -8.855 4.481 -0.750 1.00 0.78 H new ATOM 0 HD21 LEU A 341 -8.032 2.292 1.250 1.00 0.65 H new ATOM 0 HD22 LEU A 341 -9.722 2.695 0.863 1.00 0.65 H new ATOM 0 HD23 LEU A 341 -9.141 1.023 0.678 1.00 0.65 H new ATOM 957 N ALA B 1 0.309 -1.370 8.958 1.00 0.29 N ATOM 958 CA ALA B 1 0.791 -1.338 7.558 1.00 0.21 C ATOM 959 C ALA B 1 2.040 -2.196 7.427 1.00 0.20 C ATOM 960 O ALA B 1 2.809 -2.325 8.378 1.00 0.28 O ATOM 961 CB ALA B 1 1.068 0.097 7.125 1.00 0.21 C ATOM 0 H1 ALA B 1 -0.714 -1.558 8.969 1.00 0.29 H new ATOM 0 H2 ALA B 1 0.805 -2.121 9.479 1.00 0.29 H new ATOM 0 H3 ALA B 1 0.497 -0.453 9.411 1.00 0.29 H new ATOM 0 HA ALA B 1 0.020 -1.743 6.903 1.00 0.21 H new ATOM 0 HB1 ALA B 1 1.422 0.104 6.094 1.00 0.21 H new ATOM 0 HB2 ALA B 1 0.152 0.683 7.198 1.00 0.21 H new ATOM 0 HB3 ALA B 1 1.829 0.532 7.773 1.00 0.21 H new ATOM 969 N ARG B 2 2.240 -2.788 6.257 1.00 0.18 N ATOM 970 CA ARG B 2 3.378 -3.672 6.043 1.00 0.19 C ATOM 971 C ARG B 2 4.616 -2.849 5.695 1.00 0.23 C ATOM 972 O ARG B 2 5.088 -2.851 4.559 1.00 0.61 O ATOM 973 CB ARG B 2 3.057 -4.672 4.930 1.00 0.21 C ATOM 974 CG ARG B 2 3.926 -5.918 4.950 1.00 0.24 C ATOM 975 CD ARG B 2 3.559 -6.881 3.827 1.00 0.33 C ATOM 976 NE ARG B 2 2.111 -7.023 3.651 1.00 0.32 N ATOM 977 CZ ARG B 2 1.318 -7.757 4.439 1.00 0.44 C ATOM 978 NH1 ARG B 2 1.814 -8.389 5.500 1.00 0.54 N ATOM 979 NH2 ARG B 2 0.025 -7.858 4.161 1.00 0.69 N ATOM 0 H ARG B 2 1.633 -2.673 5.446 1.00 0.18 H new ATOM 0 HA ARG B 2 3.582 -4.229 6.957 1.00 0.19 H new ATOM 0 HB2 ARG B 2 2.012 -4.969 5.013 1.00 0.21 H new ATOM 0 HB3 ARG B 2 3.172 -4.177 3.966 1.00 0.21 H new ATOM 0 HG2 ARG B 2 4.974 -5.632 4.856 1.00 0.24 H new ATOM 0 HG3 ARG B 2 3.818 -6.421 5.911 1.00 0.24 H new ATOM 0 HD2 ARG B 2 4.001 -6.530 2.895 1.00 0.33 H new ATOM 0 HD3 ARG B 2 3.992 -7.859 4.037 1.00 0.33 H new ATOM 0 HE ARG B 2 1.677 -6.527 2.872 1.00 0.32 H new ATOM 0 HH11 ARG B 2 2.808 -8.316 5.719 1.00 0.54 H new ATOM 0 HH12 ARG B 2 1.201 -8.946 6.095 1.00 0.54 H new ATOM 0 HH21 ARG B 2 -0.361 -7.377 3.349 1.00 0.69 H new ATOM 0 HH22 ARG B 2 -0.583 -8.417 4.759 1.00 0.69 H new ATOM 993 N THR B 3 5.120 -2.133 6.682 1.00 0.29 N ATOM 994 CA THR B 3 6.231 -1.221 6.485 1.00 0.30 C ATOM 995 C THR B 3 7.537 -1.975 6.256 1.00 0.31 C ATOM 996 O THR B 3 7.777 -3.024 6.860 1.00 0.38 O ATOM 997 CB THR B 3 6.384 -0.302 7.706 1.00 0.33 C ATOM 998 OG1 THR B 3 5.101 -0.098 8.315 1.00 0.95 O ATOM 999 CG2 THR B 3 6.966 1.041 7.298 1.00 0.70 C ATOM 0 H THR B 3 4.772 -2.167 7.640 1.00 0.29 H new ATOM 0 HA THR B 3 6.015 -0.625 5.598 1.00 0.30 H new ATOM 0 HB THR B 3 7.062 -0.777 8.415 1.00 0.33 H new ATOM 0 HG1 THR B 3 5.164 -0.271 9.277 1.00 0.95 H new ATOM 0 HG21 THR B 3 7.066 1.677 8.178 1.00 0.70 H new ATOM 0 HG22 THR B 3 7.946 0.890 6.846 1.00 0.70 H new ATOM 0 HG23 THR B 3 6.304 1.521 6.577 1.00 0.70 H new ATOM 1007 N LYS B 4 8.366 -1.440 5.374 1.00 0.28 N ATOM 1008 CA LYS B 4 9.659 -2.026 5.071 1.00 0.30 C ATOM 1009 C LYS B 4 10.737 -0.956 5.085 1.00 0.34 C ATOM 1010 O LYS B 4 10.579 0.102 4.480 1.00 0.37 O ATOM 1011 CB LYS B 4 9.653 -2.697 3.696 1.00 0.30 C ATOM 1012 CG LYS B 4 8.691 -3.861 3.557 1.00 0.34 C ATOM 1013 CD LYS B 4 8.608 -4.339 2.116 1.00 0.40 C ATOM 1014 CE LYS B 4 9.969 -4.726 1.558 1.00 0.54 C ATOM 1015 NZ LYS B 4 10.613 -5.830 2.319 1.00 0.75 N ATOM 0 H LYS B 4 8.161 -0.589 4.850 1.00 0.28 H new ATOM 0 HA LYS B 4 9.866 -2.776 5.834 1.00 0.30 H new ATOM 0 HB2 LYS B 4 9.405 -1.948 2.944 1.00 0.30 H new ATOM 0 HB3 LYS B 4 10.661 -3.049 3.475 1.00 0.30 H new ATOM 0 HG2 LYS B 4 9.015 -4.682 4.197 1.00 0.34 H new ATOM 0 HG3 LYS B 4 7.701 -3.561 3.901 1.00 0.34 H new ATOM 0 HD2 LYS B 4 7.937 -5.196 2.058 1.00 0.40 H new ATOM 0 HD3 LYS B 4 8.175 -3.552 1.499 1.00 0.40 H new ATOM 0 HE2 LYS B 4 9.857 -5.026 0.516 1.00 0.54 H new ATOM 0 HE3 LYS B 4 10.622 -3.854 1.570 1.00 0.54 H new ATOM 0 HZ1 LYS B 4 11.151 -6.434 1.666 1.00 0.75 H new ATOM 0 HZ2 LYS B 4 11.257 -5.431 3.031 1.00 0.75 H new ATOM 0 HZ3 LYS B 4 9.882 -6.398 2.793 1.00 0.75 H new