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= -2.07! USER MOD Set 1.2: A 314 CYS SG : rot -51:sc= 0.885 USER MOD Set 1.3: A 337 CYS SG : rot -129:sc= 1.36 USER MOD Set 1.4: A 340 CYS SG : rot 161:sc= 1.35 USER MOD Set 2.1: A 299 CYS SG : rot -168:sc= -3.95! USER MOD Set 2.2: A 302 CYS SG : rot 180:sc= 0.0586 USER MOD Set 2.3: A 319 HIS : no HD1:sc= -2.56! C(o=-9.2!,f=-13!) USER MOD Set 2.4: A 322 CYS SG : rot -157:sc= -2.71! USER MOD Set 3.1: A 295 ASN : amide:sc= -2.21! C(o=0.008!,f=-12!) USER MOD Set 3.2: B 4 LYS NZ :NH3+ 173:sc= 2.21 (180deg=1.03) USER MOD Single : A 310 CYS SG : rot 34:sc= 1.23 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 45:sc= 0.107 USER MOD Single : A 338 SER OG : rot 180:sc= 0.00506 USER MOD Single : A 339 SER OG : rot 180:sc= 0 USER MOD Single : B 1 ALA N :NH3+ -123:sc= 2.41 (180deg=-0.511) USER MOD Single : B 3 THR OG1 : rot 150:sc= 0.00113 USER MOD ----------------------------------------------------------------- ATOM 86 N ASN A 295 6.139 -9.060 0.908 1.00 0.40 N ATOM 87 CA ASN A 295 6.203 -7.663 0.539 1.00 0.28 C ATOM 88 C ASN A 295 7.325 -7.451 -0.462 1.00 0.27 C ATOM 89 O ASN A 295 8.418 -7.995 -0.304 1.00 0.33 O ATOM 90 CB ASN A 295 6.446 -6.785 1.762 1.00 0.26 C ATOM 91 CG ASN A 295 7.394 -7.414 2.772 1.00 0.37 C ATOM 92 OD1 ASN A 295 8.605 -7.227 2.699 1.00 1.07 O ATOM 93 ND2 ASN A 295 6.851 -8.161 3.720 1.00 1.25 N ATOM 0 HA ASN A 295 5.248 -7.383 0.094 1.00 0.28 H new ATOM 0 HB2 ASN A 295 6.853 -5.827 1.439 1.00 0.26 H new ATOM 0 HB3 ASN A 295 5.493 -6.578 2.248 1.00 0.26 H new ATOM 0 HD21 ASN A 295 7.443 -8.604 4.422 1.00 1.25 H new ATOM 0 HD22 ASN A 295 5.840 -8.294 3.748 1.00 1.25 H new ATOM 100 N GLU A 296 7.048 -6.678 -1.492 1.00 0.26 N ATOM 101 CA GLU A 296 8.049 -6.368 -2.506 1.00 0.31 C ATOM 102 C GLU A 296 8.931 -5.213 -2.046 1.00 0.23 C ATOM 103 O GLU A 296 8.450 -4.269 -1.417 1.00 0.31 O ATOM 104 CB GLU A 296 7.374 -6.037 -3.838 1.00 0.47 C ATOM 105 CG GLU A 296 6.576 -7.199 -4.406 1.00 0.63 C ATOM 106 CD GLU A 296 5.962 -6.893 -5.756 1.00 0.83 C ATOM 107 OE1 GLU A 296 6.724 -6.734 -6.735 1.00 0.98 O ATOM 108 OE2 GLU A 296 4.717 -6.842 -5.855 1.00 1.11 O ATOM 0 H GLU A 296 6.137 -6.249 -1.654 1.00 0.26 H new ATOM 0 HA GLU A 296 8.681 -7.244 -2.651 1.00 0.31 H new ATOM 0 HB2 GLU A 296 6.712 -5.182 -3.701 1.00 0.47 H new ATOM 0 HB3 GLU A 296 8.134 -5.739 -4.560 1.00 0.47 H new ATOM 0 HG2 GLU A 296 7.227 -8.069 -4.498 1.00 0.63 H new ATOM 0 HG3 GLU A 296 5.785 -7.466 -3.705 1.00 0.63 H new ATOM 115 N ASP A 297 10.222 -5.289 -2.356 1.00 0.22 N ATOM 116 CA ASP A 297 11.184 -4.291 -1.886 1.00 0.20 C ATOM 117 C ASP A 297 11.328 -3.155 -2.888 1.00 0.19 C ATOM 118 O ASP A 297 12.417 -2.599 -3.070 1.00 0.30 O ATOM 119 CB ASP A 297 12.558 -4.918 -1.632 1.00 0.28 C ATOM 120 CG ASP A 297 12.497 -6.164 -0.772 1.00 0.37 C ATOM 121 OD1 ASP A 297 12.519 -6.043 0.468 1.00 0.45 O ATOM 122 OD2 ASP A 297 12.434 -7.277 -1.335 1.00 0.49 O ATOM 0 H ASP A 297 10.628 -6.029 -2.929 1.00 0.22 H new ATOM 0 HA ASP A 297 10.798 -3.893 -0.947 1.00 0.20 H new ATOM 0 HB2 ASP A 297 13.019 -5.167 -2.588 1.00 0.28 H new ATOM 0 HB3 ASP A 297 13.202 -4.183 -1.149 1.00 0.28 H new ATOM 127 N GLU A 298 10.232 -2.809 -3.535 1.00 0.21 N ATOM 128 CA GLU A 298 10.208 -1.681 -4.442 1.00 0.25 C ATOM 129 C GLU A 298 8.857 -1.003 -4.400 1.00 0.25 C ATOM 130 O GLU A 298 7.820 -1.645 -4.216 1.00 0.40 O ATOM 131 CB GLU A 298 10.525 -2.097 -5.875 1.00 0.42 C ATOM 132 CG GLU A 298 9.730 -3.274 -6.363 1.00 0.89 C ATOM 133 CD GLU A 298 9.671 -3.357 -7.872 1.00 1.81 C ATOM 134 OE1 GLU A 298 10.637 -3.868 -8.480 1.00 2.25 O ATOM 135 OE2 GLU A 298 8.663 -2.911 -8.462 1.00 2.53 O ATOM 0 H GLU A 298 9.341 -3.298 -3.447 1.00 0.21 H new ATOM 0 HA GLU A 298 10.980 -0.985 -4.113 1.00 0.25 H new ATOM 0 HB2 GLU A 298 10.343 -1.250 -6.536 1.00 0.42 H new ATOM 0 HB3 GLU A 298 11.586 -2.335 -5.946 1.00 0.42 H new ATOM 0 HG2 GLU A 298 10.169 -4.191 -5.970 1.00 0.89 H new ATOM 0 HG3 GLU A 298 8.716 -3.211 -5.967 1.00 0.89 H new ATOM 142 N CYS A 299 8.891 0.300 -4.539 1.00 0.18 N ATOM 143 CA CYS A 299 7.680 1.092 -4.591 1.00 0.17 C ATOM 144 C CYS A 299 7.037 0.986 -5.967 1.00 0.18 C ATOM 145 O CYS A 299 7.721 1.050 -6.988 1.00 0.21 O ATOM 146 CB CYS A 299 8.001 2.548 -4.273 1.00 0.17 C ATOM 147 SG CYS A 299 6.577 3.676 -4.390 1.00 0.17 S ATOM 0 H CYS A 299 9.752 0.841 -4.619 1.00 0.18 H new ATOM 0 HA CYS A 299 6.978 0.711 -3.850 1.00 0.17 H new ATOM 0 HB2 CYS A 299 8.412 2.605 -3.265 1.00 0.17 H new ATOM 0 HB3 CYS A 299 8.779 2.893 -4.954 1.00 0.17 H new ATOM 0 HG CYS A 299 6.994 4.907 -4.352 1.00 0.17 H new ATOM 152 N ALA A 300 5.716 0.840 -5.984 1.00 0.21 N ATOM 153 CA ALA A 300 4.959 0.750 -7.233 1.00 0.26 C ATOM 154 C ALA A 300 5.027 2.062 -8.012 1.00 0.26 C ATOM 155 O ALA A 300 4.731 2.109 -9.201 1.00 0.31 O ATOM 156 CB ALA A 300 3.513 0.381 -6.944 1.00 0.31 C ATOM 0 H ALA A 300 5.142 0.781 -5.143 1.00 0.21 H new ATOM 0 HA ALA A 300 5.407 -0.031 -7.848 1.00 0.26 H new ATOM 0 HB1 ALA A 300 2.960 0.317 -7.881 1.00 0.31 H new ATOM 0 HB2 ALA A 300 3.478 -0.582 -6.435 1.00 0.31 H new ATOM 0 HB3 ALA A 300 3.063 1.143 -6.308 1.00 0.31 H new ATOM 162 N VAL A 301 5.423 3.123 -7.320 1.00 0.22 N ATOM 163 CA VAL A 301 5.493 4.453 -7.911 1.00 0.23 C ATOM 164 C VAL A 301 6.773 4.651 -8.729 1.00 0.25 C ATOM 165 O VAL A 301 6.714 4.892 -9.932 1.00 0.31 O ATOM 166 CB VAL A 301 5.395 5.547 -6.818 1.00 0.20 C ATOM 167 CG1 VAL A 301 5.597 6.934 -7.404 1.00 0.22 C ATOM 168 CG2 VAL A 301 4.054 5.466 -6.103 1.00 0.22 C ATOM 0 H VAL A 301 5.703 3.087 -6.340 1.00 0.22 H new ATOM 0 HA VAL A 301 4.643 4.544 -8.588 1.00 0.23 H new ATOM 0 HB VAL A 301 6.191 5.368 -6.096 1.00 0.20 H new ATOM 0 HG11 VAL A 301 5.522 7.678 -6.611 1.00 0.22 H new ATOM 0 HG12 VAL A 301 6.582 6.994 -7.866 1.00 0.22 H new ATOM 0 HG13 VAL A 301 4.832 7.126 -8.156 1.00 0.22 H new ATOM 0 HG21 VAL A 301 4.002 6.241 -5.339 1.00 0.22 H new ATOM 0 HG22 VAL A 301 3.249 5.611 -6.823 1.00 0.22 H new ATOM 0 HG23 VAL A 301 3.950 4.487 -5.635 1.00 0.22 H new ATOM 178 N CYS A 302 7.927 4.548 -8.082 1.00 0.25 N ATOM 179 CA CYS A 302 9.191 4.862 -8.749 1.00 0.31 C ATOM 180 C CYS A 302 10.158 3.678 -8.770 1.00 0.29 C ATOM 181 O CYS A 302 11.320 3.835 -9.150 1.00 0.33 O ATOM 182 CB CYS A 302 9.848 6.062 -8.068 1.00 0.34 C ATOM 183 SG CYS A 302 9.982 5.900 -6.259 1.00 0.29 S ATOM 0 H CYS A 302 8.018 4.254 -7.110 1.00 0.25 H new ATOM 0 HA CYS A 302 8.959 5.100 -9.787 1.00 0.31 H new ATOM 0 HB2 CYS A 302 10.845 6.204 -8.485 1.00 0.34 H new ATOM 0 HB3 CYS A 302 9.274 6.959 -8.301 1.00 0.34 H new ATOM 0 HG CYS A 302 10.552 6.961 -5.769 1.00 0.29 H new ATOM 188 N ARG A 303 9.674 2.499 -8.372 1.00 0.27 N ATOM 189 CA ARG A 303 10.481 1.270 -8.370 1.00 0.30 C ATOM 190 C ARG A 303 11.710 1.406 -7.472 1.00 0.26 C ATOM 191 O ARG A 303 12.736 0.766 -7.699 1.00 0.29 O ATOM 192 CB ARG A 303 10.915 0.899 -9.795 1.00 0.41 C ATOM 193 CG ARG A 303 9.755 0.771 -10.768 1.00 0.54 C ATOM 194 CD ARG A 303 8.757 -0.279 -10.311 1.00 0.66 C ATOM 195 NE ARG A 303 7.515 -0.210 -11.073 1.00 1.24 N ATOM 196 CZ ARG A 303 6.403 -0.863 -10.746 1.00 1.48 C ATOM 197 NH1 ARG A 303 6.407 -1.722 -9.730 1.00 1.13 N ATOM 198 NH2 ARG A 303 5.298 -0.684 -11.458 1.00 2.38 N ATOM 0 H ARG A 303 8.718 2.366 -8.043 1.00 0.27 H new ATOM 0 HA ARG A 303 9.853 0.473 -7.971 1.00 0.30 H new ATOM 0 HB2 ARG A 303 11.607 1.656 -10.164 1.00 0.41 H new ATOM 0 HB3 ARG A 303 11.460 -0.044 -9.766 1.00 0.41 H new ATOM 0 HG2 ARG A 303 9.253 1.734 -10.865 1.00 0.54 H new ATOM 0 HG3 ARG A 303 10.135 0.508 -11.755 1.00 0.54 H new ATOM 0 HD2 ARG A 303 9.196 -1.271 -10.420 1.00 0.66 H new ATOM 0 HD3 ARG A 303 8.542 -0.140 -9.251 1.00 0.66 H new ATOM 0 HE ARG A 303 7.498 0.375 -11.908 1.00 1.24 H new ATOM 0 HH11 ARG A 303 7.264 -1.881 -9.200 1.00 1.13 H new ATOM 0 HH12 ARG A 303 5.553 -2.221 -9.481 1.00 1.13 H new ATOM 0 HH21 ARG A 303 5.302 -0.047 -12.254 1.00 2.38 H new ATOM 0 HH22 ARG A 303 4.444 -1.184 -11.209 1.00 2.38 H new ATOM 212 N ASP A 304 11.599 2.242 -6.453 1.00 0.24 N ATOM 213 CA ASP A 304 12.705 2.491 -5.537 1.00 0.27 C ATOM 214 C ASP A 304 12.428 1.816 -4.195 1.00 0.24 C ATOM 215 O ASP A 304 11.307 1.380 -3.936 1.00 0.31 O ATOM 216 CB ASP A 304 12.888 4.002 -5.362 1.00 0.34 C ATOM 217 CG ASP A 304 14.157 4.393 -4.622 1.00 0.77 C ATOM 218 OD1 ASP A 304 14.988 3.504 -4.358 1.00 1.21 O ATOM 219 OD2 ASP A 304 14.316 5.578 -4.277 1.00 1.54 O ATOM 0 H ASP A 304 10.750 2.764 -6.237 1.00 0.24 H new ATOM 0 HA ASP A 304 13.625 2.072 -5.945 1.00 0.27 H new ATOM 0 HB2 ASP A 304 12.894 4.472 -6.345 1.00 0.34 H new ATOM 0 HB3 ASP A 304 12.029 4.401 -4.823 1.00 0.34 H new ATOM 224 N GLY A 305 13.449 1.728 -3.356 1.00 0.27 N ATOM 225 CA GLY A 305 13.308 1.102 -2.055 1.00 0.31 C ATOM 226 C GLY A 305 13.599 2.081 -0.935 1.00 0.35 C ATOM 227 O GLY A 305 13.695 3.284 -1.177 1.00 0.70 O ATOM 0 H GLY A 305 14.384 2.083 -3.555 1.00 0.27 H new ATOM 0 HA2 GLY A 305 12.296 0.712 -1.945 1.00 0.31 H new ATOM 0 HA3 GLY A 305 13.987 0.252 -1.983 1.00 0.31 H new ATOM 231 N GLY A 306 13.745 1.583 0.281 1.00 0.33 N ATOM 232 CA GLY A 306 14.010 2.458 1.403 1.00 0.35 C ATOM 233 C GLY A 306 12.875 2.451 2.401 1.00 0.34 C ATOM 234 O GLY A 306 12.547 1.408 2.968 1.00 0.40 O ATOM 0 H GLY A 306 13.685 0.591 0.512 1.00 0.33 H new ATOM 0 HA2 GLY A 306 14.930 2.147 1.897 1.00 0.35 H new ATOM 0 HA3 GLY A 306 14.170 3.474 1.042 1.00 0.35 H new ATOM 238 N GLU A 307 12.279 3.617 2.605 1.00 0.37 N ATOM 239 CA GLU A 307 11.122 3.761 3.483 1.00 0.42 C ATOM 240 C GLU A 307 9.868 3.257 2.782 1.00 0.33 C ATOM 241 O GLU A 307 9.108 4.038 2.207 1.00 0.39 O ATOM 242 CB GLU A 307 10.946 5.228 3.869 1.00 0.59 C ATOM 243 CG GLU A 307 12.137 5.813 4.604 1.00 0.74 C ATOM 244 CD GLU A 307 12.377 7.259 4.243 1.00 1.17 C ATOM 245 OE1 GLU A 307 11.691 8.141 4.796 1.00 1.51 O ATOM 246 OE2 GLU A 307 13.255 7.518 3.396 1.00 1.91 O ATOM 0 H GLU A 307 12.581 4.488 2.169 1.00 0.37 H new ATOM 0 HA GLU A 307 11.285 3.170 4.384 1.00 0.42 H new ATOM 0 HB2 GLU A 307 10.764 5.812 2.967 1.00 0.59 H new ATOM 0 HB3 GLU A 307 10.060 5.326 4.496 1.00 0.59 H new ATOM 0 HG2 GLU A 307 11.974 5.731 5.679 1.00 0.74 H new ATOM 0 HG3 GLU A 307 13.028 5.230 4.371 1.00 0.74 H new ATOM 253 N LEU A 308 9.661 1.952 2.826 1.00 0.24 N ATOM 254 CA LEU A 308 8.559 1.332 2.113 1.00 0.16 C ATOM 255 C LEU A 308 7.383 1.051 3.035 1.00 0.15 C ATOM 256 O LEU A 308 7.556 0.721 4.205 1.00 0.21 O ATOM 257 CB LEU A 308 9.020 0.028 1.461 1.00 0.16 C ATOM 258 CG LEU A 308 10.019 0.185 0.313 1.00 0.15 C ATOM 259 CD1 LEU A 308 10.525 -1.173 -0.132 1.00 0.18 C ATOM 260 CD2 LEU A 308 9.384 0.918 -0.862 1.00 0.14 C ATOM 0 H LEU A 308 10.244 1.300 3.350 1.00 0.24 H new ATOM 0 HA LEU A 308 8.230 2.031 1.344 1.00 0.16 H new ATOM 0 HB2 LEU A 308 9.470 -0.602 2.228 1.00 0.16 H new ATOM 0 HB3 LEU A 308 8.143 -0.501 1.087 1.00 0.16 H new ATOM 0 HG LEU A 308 10.861 0.777 0.673 1.00 0.15 H new ATOM 0 HD11 LEU A 308 11.235 -1.047 -0.949 1.00 0.18 H new ATOM 0 HD12 LEU A 308 11.018 -1.669 0.704 1.00 0.18 H new ATOM 0 HD13 LEU A 308 9.686 -1.781 -0.471 1.00 0.18 H new ATOM 0 HD21 LEU A 308 10.113 1.018 -1.666 1.00 0.14 H new ATOM 0 HD22 LEU A 308 8.523 0.353 -1.221 1.00 0.14 H new ATOM 0 HD23 LEU A 308 9.060 1.908 -0.541 1.00 0.14 H new ATOM 272 N ILE A 309 6.193 1.199 2.493 1.00 0.12 N ATOM 273 CA ILE A 309 4.976 0.823 3.177 1.00 0.12 C ATOM 274 C ILE A 309 4.152 -0.086 2.267 1.00 0.11 C ATOM 275 O ILE A 309 3.675 0.330 1.211 1.00 0.15 O ATOM 276 CB ILE A 309 4.163 2.064 3.617 1.00 0.13 C ATOM 277 CG1 ILE A 309 2.818 1.645 4.214 1.00 0.15 C ATOM 278 CG2 ILE A 309 3.971 3.035 2.458 1.00 0.14 C ATOM 279 CD1 ILE A 309 2.006 2.809 4.734 1.00 0.21 C ATOM 0 H ILE A 309 6.043 1.585 1.561 1.00 0.12 H new ATOM 0 HA ILE A 309 5.235 0.281 4.087 1.00 0.12 H new ATOM 0 HB ILE A 309 4.730 2.582 4.390 1.00 0.13 H new ATOM 0 HG12 ILE A 309 2.240 1.118 3.455 1.00 0.15 H new ATOM 0 HG13 ILE A 309 2.993 0.941 5.027 1.00 0.15 H new ATOM 0 HG21 ILE A 309 3.396 3.897 2.797 1.00 0.14 H new ATOM 0 HG22 ILE A 309 4.944 3.367 2.096 1.00 0.14 H new ATOM 0 HG23 ILE A 309 3.435 2.536 1.651 1.00 0.14 H new ATOM 0 HD11 ILE A 309 1.065 2.442 5.143 1.00 0.21 H new ATOM 0 HD12 ILE A 309 2.566 3.323 5.515 1.00 0.21 H new ATOM 0 HD13 ILE A 309 1.801 3.503 3.919 1.00 0.21 H new ATOM 291 N CYS A 310 4.033 -1.341 2.663 1.00 0.12 N ATOM 292 CA CYS A 310 3.406 -2.352 1.832 1.00 0.12 C ATOM 293 C CYS A 310 1.944 -2.545 2.207 1.00 0.11 C ATOM 294 O CYS A 310 1.575 -2.543 3.391 1.00 0.12 O ATOM 295 CB CYS A 310 4.169 -3.671 1.961 1.00 0.14 C ATOM 296 SG CYS A 310 3.440 -5.056 1.058 1.00 1.36 S ATOM 0 H CYS A 310 4.366 -1.686 3.563 1.00 0.12 H new ATOM 0 HA CYS A 310 3.440 -2.016 0.796 1.00 0.12 H new ATOM 0 HB2 CYS A 310 5.189 -3.521 1.607 1.00 0.14 H new ATOM 0 HB3 CYS A 310 4.233 -3.936 3.016 1.00 0.14 H new ATOM 0 HG CYS A 310 2.888 -4.619 -0.035 1.00 1.36 H new ATOM 302 N CYS A 311 1.124 -2.696 1.179 1.00 0.11 N ATOM 303 CA CYS A 311 -0.302 -2.913 1.339 1.00 0.12 C ATOM 304 C CYS A 311 -0.592 -4.338 1.791 1.00 0.14 C ATOM 305 O CYS A 311 0.136 -5.265 1.445 1.00 0.17 O ATOM 306 CB CYS A 311 -1.021 -2.631 0.019 1.00 0.16 C ATOM 307 SG CYS A 311 -2.799 -3.026 0.037 1.00 0.20 S ATOM 0 H CYS A 311 1.432 -2.671 0.207 1.00 0.11 H new ATOM 0 HA CYS A 311 -0.667 -2.230 2.106 1.00 0.12 H new ATOM 0 HB2 CYS A 311 -0.897 -1.577 -0.231 1.00 0.16 H new ATOM 0 HB3 CYS A 311 -0.541 -3.205 -0.773 1.00 0.16 H new ATOM 0 HG CYS A 311 -3.255 -2.920 1.250 1.00 0.20 H new ATOM 312 N ASP A 312 -1.635 -4.498 2.589 1.00 0.19 N ATOM 313 CA ASP A 312 -2.088 -5.822 2.990 1.00 0.26 C ATOM 314 C ASP A 312 -2.525 -6.643 1.774 1.00 0.27 C ATOM 315 O ASP A 312 -1.934 -7.679 1.466 1.00 0.31 O ATOM 316 CB ASP A 312 -3.212 -5.761 4.020 1.00 0.35 C ATOM 317 CG ASP A 312 -3.556 -7.144 4.534 1.00 0.53 C ATOM 318 OD1 ASP A 312 -2.666 -7.812 5.101 1.00 0.66 O ATOM 319 OD2 ASP A 312 -4.730 -7.563 4.386 1.00 0.64 O ATOM 0 H ASP A 312 -2.184 -3.729 2.972 1.00 0.19 H new ATOM 0 HA ASP A 312 -1.238 -6.316 3.462 1.00 0.26 H new ATOM 0 HB2 ASP A 312 -2.912 -5.124 4.852 1.00 0.35 H new ATOM 0 HB3 ASP A 312 -4.095 -5.306 3.572 1.00 0.35 H new ATOM 324 N GLY A 313 -3.587 -6.184 1.119 1.00 0.29 N ATOM 325 CA GLY A 313 -4.182 -6.911 0.003 1.00 0.37 C ATOM 326 C GLY A 313 -3.220 -7.218 -1.140 1.00 0.28 C ATOM 327 O GLY A 313 -3.404 -8.204 -1.855 1.00 0.31 O ATOM 0 H GLY A 313 -4.056 -5.306 1.344 1.00 0.29 H new ATOM 0 HA2 GLY A 313 -4.594 -7.849 0.376 1.00 0.37 H new ATOM 0 HA3 GLY A 313 -5.017 -6.330 -0.388 1.00 0.37 H new ATOM 331 N CYS A 314 -2.202 -6.392 -1.323 1.00 0.25 N ATOM 332 CA CYS A 314 -1.257 -6.589 -2.416 1.00 0.24 C ATOM 333 C CYS A 314 0.172 -6.381 -1.923 1.00 0.18 C ATOM 334 O CYS A 314 0.455 -5.408 -1.230 1.00 0.17 O ATOM 335 CB CYS A 314 -1.570 -5.645 -3.581 1.00 0.35 C ATOM 336 SG CYS A 314 -1.429 -3.873 -3.178 1.00 1.34 S ATOM 0 H CYS A 314 -2.008 -5.583 -0.734 1.00 0.25 H new ATOM 0 HA CYS A 314 -1.354 -7.613 -2.776 1.00 0.24 H new ATOM 0 HB2 CYS A 314 -0.895 -5.871 -4.407 1.00 0.35 H new ATOM 0 HB3 CYS A 314 -2.582 -5.845 -3.932 1.00 0.35 H new ATOM 0 HG CYS A 314 -2.110 -3.618 -2.101 1.00 1.34 H new ATOM 341 N PRO A 315 1.088 -7.304 -2.271 1.00 0.22 N ATOM 342 CA PRO A 315 2.488 -7.272 -1.809 1.00 0.23 C ATOM 343 C PRO A 315 3.269 -6.036 -2.274 1.00 0.19 C ATOM 344 O PRO A 315 4.455 -5.901 -1.966 1.00 0.22 O ATOM 345 CB PRO A 315 3.103 -8.543 -2.407 1.00 0.33 C ATOM 346 CG PRO A 315 2.202 -8.922 -3.532 1.00 0.52 C ATOM 347 CD PRO A 315 0.827 -8.462 -3.142 1.00 0.31 C ATOM 0 HA PRO A 315 2.530 -7.223 -0.721 1.00 0.23 H new ATOM 0 HB2 PRO A 315 4.118 -8.361 -2.760 1.00 0.33 H new ATOM 0 HB3 PRO A 315 3.162 -9.339 -1.664 1.00 0.33 H new ATOM 0 HG2 PRO A 315 2.521 -8.451 -4.462 1.00 0.52 H new ATOM 0 HG3 PRO A 315 2.219 -9.999 -3.698 1.00 0.52 H new ATOM 0 HD2 PRO A 315 0.234 -8.184 -4.013 1.00 0.31 H new ATOM 0 HD3 PRO A 315 0.276 -9.243 -2.618 1.00 0.31 H new ATOM 355 N ARG A 316 2.614 -5.147 -3.016 1.00 0.18 N ATOM 356 CA ARG A 316 3.228 -3.885 -3.412 1.00 0.18 C ATOM 357 C ARG A 316 3.606 -3.067 -2.189 1.00 0.14 C ATOM 358 O ARG A 316 2.854 -3.006 -1.214 1.00 0.17 O ATOM 359 CB ARG A 316 2.283 -3.026 -4.256 1.00 0.22 C ATOM 360 CG ARG A 316 1.977 -3.555 -5.640 1.00 0.32 C ATOM 361 CD ARG A 316 1.195 -2.519 -6.430 1.00 0.39 C ATOM 362 NE ARG A 316 0.599 -3.067 -7.648 1.00 0.67 N ATOM 363 CZ ARG A 316 0.196 -2.326 -8.680 1.00 0.87 C ATOM 364 NH1 ARG A 316 0.431 -1.022 -8.699 1.00 1.30 N ATOM 365 NH2 ARG A 316 -0.428 -2.895 -9.700 1.00 1.11 N ATOM 0 H ARG A 316 1.661 -5.278 -3.354 1.00 0.18 H new ATOM 0 HA ARG A 316 4.109 -4.146 -3.998 1.00 0.18 H new ATOM 0 HB2 ARG A 316 1.344 -2.912 -3.715 1.00 0.22 H new ATOM 0 HB3 ARG A 316 2.717 -2.031 -4.355 1.00 0.22 H new ATOM 0 HG2 ARG A 316 2.904 -3.797 -6.159 1.00 0.32 H new ATOM 0 HG3 ARG A 316 1.403 -4.478 -5.567 1.00 0.32 H new ATOM 0 HD2 ARG A 316 0.407 -2.106 -5.799 1.00 0.39 H new ATOM 0 HD3 ARG A 316 1.857 -1.694 -6.694 1.00 0.39 H new ATOM 0 HE ARG A 316 0.485 -4.079 -7.712 1.00 0.67 H new ATOM 0 HH11 ARG A 316 0.922 -0.581 -7.922 1.00 1.30 H new ATOM 0 HH12 ARG A 316 0.121 -0.459 -9.491 1.00 1.30 H new ATOM 0 HH21 ARG A 316 -0.600 -3.900 -9.696 1.00 1.11 H new ATOM 0 HH22 ARG A 316 -0.736 -2.328 -10.490 1.00 1.11 H new ATOM 379 N ALA A 317 4.757 -2.429 -2.252 1.00 0.12 N ATOM 380 CA ALA A 317 5.150 -1.468 -1.243 1.00 0.11 C ATOM 381 C ALA A 317 5.287 -0.100 -1.900 1.00 0.10 C ATOM 382 O ALA A 317 5.438 -0.009 -3.120 1.00 0.14 O ATOM 383 CB ALA A 317 6.442 -1.904 -0.565 1.00 0.14 C ATOM 0 H ALA A 317 5.441 -2.561 -2.997 1.00 0.12 H new ATOM 0 HA ALA A 317 4.390 -1.408 -0.464 1.00 0.11 H new ATOM 0 HB1 ALA A 317 6.722 -1.170 0.190 1.00 0.14 H new ATOM 0 HB2 ALA A 317 6.295 -2.874 -0.091 1.00 0.14 H new ATOM 0 HB3 ALA A 317 7.235 -1.980 -1.309 1.00 0.14 H new ATOM 389 N PHE A 318 5.179 0.958 -1.116 1.00 0.11 N ATOM 390 CA PHE A 318 5.226 2.309 -1.657 1.00 0.10 C ATOM 391 C PHE A 318 6.083 3.204 -0.782 1.00 0.11 C ATOM 392 O PHE A 318 6.493 2.806 0.300 1.00 0.14 O ATOM 393 CB PHE A 318 3.819 2.912 -1.726 1.00 0.12 C ATOM 394 CG PHE A 318 2.803 2.083 -2.465 1.00 0.13 C ATOM 395 CD1 PHE A 318 2.138 1.051 -1.823 1.00 0.15 C ATOM 396 CD2 PHE A 318 2.492 2.355 -3.787 1.00 0.18 C ATOM 397 CE1 PHE A 318 1.190 0.302 -2.486 1.00 0.19 C ATOM 398 CE2 PHE A 318 1.536 1.609 -4.454 1.00 0.21 C ATOM 399 CZ PHE A 318 0.885 0.581 -3.799 1.00 0.21 C ATOM 0 H PHE A 318 5.058 0.910 -0.104 1.00 0.11 H new ATOM 0 HA PHE A 318 5.653 2.247 -2.658 1.00 0.10 H new ATOM 0 HB2 PHE A 318 3.461 3.076 -0.710 1.00 0.12 H new ATOM 0 HB3 PHE A 318 3.883 3.890 -2.203 1.00 0.12 H new ATOM 0 HD1 PHE A 318 2.365 0.831 -0.790 1.00 0.15 H new ATOM 0 HD2 PHE A 318 3.000 3.157 -4.302 1.00 0.18 H new ATOM 0 HE1 PHE A 318 0.686 -0.505 -1.975 1.00 0.19 H new ATOM 0 HE2 PHE A 318 1.299 1.830 -5.484 1.00 0.21 H new ATOM 0 HZ PHE A 318 0.138 -0.003 -4.316 1.00 0.21 H new ATOM 409 N HIS A 319 6.348 4.408 -1.261 1.00 0.11 N ATOM 410 CA HIS A 319 6.983 5.429 -0.447 1.00 0.12 C ATOM 411 C HIS A 319 5.925 6.391 0.052 1.00 0.12 C ATOM 412 O HIS A 319 4.956 6.656 -0.667 1.00 0.13 O ATOM 413 CB HIS A 319 8.041 6.199 -1.240 1.00 0.14 C ATOM 414 CG HIS A 319 9.244 5.384 -1.592 1.00 0.14 C ATOM 415 ND1 HIS A 319 9.457 4.942 -2.872 1.00 0.16 N ATOM 416 CD2 HIS A 319 10.269 4.976 -0.806 1.00 0.17 C ATOM 417 CE1 HIS A 319 10.596 4.277 -2.839 1.00 0.18 C ATOM 418 NE2 HIS A 319 11.127 4.271 -1.612 1.00 0.18 N ATOM 0 H HIS A 319 6.132 4.702 -2.213 1.00 0.11 H new ATOM 0 HA HIS A 319 7.480 4.942 0.392 1.00 0.12 H new ATOM 0 HB2 HIS A 319 7.590 6.578 -2.157 1.00 0.14 H new ATOM 0 HB3 HIS A 319 8.358 7.065 -0.659 1.00 0.14 H new ATOM 0 HD2 HIS A 319 10.388 5.168 0.250 1.00 0.17 H new ATOM 0 HE1 HIS A 319 11.044 3.797 -3.697 1.00 0.18 H new ATOM 0 HE2 HIS A 319 12.001 3.828 -1.330 1.00 0.18 H new ATOM 426 N LEU A 320 6.097 6.918 1.252 1.00 0.14 N ATOM 427 CA LEU A 320 5.068 7.747 1.873 1.00 0.15 C ATOM 428 C LEU A 320 4.683 8.926 0.985 1.00 0.14 C ATOM 429 O LEU A 320 3.502 9.124 0.681 1.00 0.15 O ATOM 430 CB LEU A 320 5.535 8.245 3.237 1.00 0.18 C ATOM 431 CG LEU A 320 5.714 7.158 4.297 1.00 0.22 C ATOM 432 CD1 LEU A 320 6.149 7.767 5.621 1.00 0.27 C ATOM 433 CD2 LEU A 320 4.425 6.370 4.470 1.00 0.23 C ATOM 0 H LEU A 320 6.936 6.789 1.818 1.00 0.14 H new ATOM 0 HA LEU A 320 4.182 7.126 2.005 1.00 0.15 H new ATOM 0 HB2 LEU A 320 6.483 8.767 3.111 1.00 0.18 H new ATOM 0 HB3 LEU A 320 4.815 8.976 3.606 1.00 0.18 H new ATOM 0 HG LEU A 320 6.495 6.475 3.962 1.00 0.22 H new ATOM 0 HD11 LEU A 320 6.271 6.977 6.362 1.00 0.27 H new ATOM 0 HD12 LEU A 320 7.097 8.289 5.488 1.00 0.27 H new ATOM 0 HD13 LEU A 320 5.392 8.472 5.963 1.00 0.27 H new ATOM 0 HD21 LEU A 320 4.568 5.600 5.228 1.00 0.23 H new ATOM 0 HD22 LEU A 320 3.626 7.043 4.783 1.00 0.23 H new ATOM 0 HD23 LEU A 320 4.155 5.902 3.523 1.00 0.23 H new ATOM 445 N ALA A 321 5.684 9.677 0.541 1.00 0.15 N ATOM 446 CA ALA A 321 5.457 10.877 -0.258 1.00 0.16 C ATOM 447 C ALA A 321 5.054 10.548 -1.696 1.00 0.16 C ATOM 448 O ALA A 321 4.489 11.390 -2.398 1.00 0.20 O ATOM 449 CB ALA A 321 6.702 11.741 -0.251 1.00 0.19 C ATOM 0 H ALA A 321 6.667 9.475 0.722 1.00 0.15 H new ATOM 0 HA ALA A 321 4.627 11.420 0.194 1.00 0.16 H new ATOM 0 HB1 ALA A 321 6.527 12.636 -0.849 1.00 0.19 H new ATOM 0 HB2 ALA A 321 6.939 12.029 0.773 1.00 0.19 H new ATOM 0 HB3 ALA A 321 7.536 11.180 -0.672 1.00 0.19 H new ATOM 455 N CYS A 322 5.350 9.334 -2.136 1.00 0.15 N ATOM 456 CA CYS A 322 5.026 8.922 -3.497 1.00 0.16 C ATOM 457 C CYS A 322 3.548 8.569 -3.620 1.00 0.14 C ATOM 458 O CYS A 322 2.972 8.632 -4.705 1.00 0.18 O ATOM 459 CB CYS A 322 5.898 7.742 -3.930 1.00 0.17 C ATOM 460 SG CYS A 322 7.679 8.125 -3.994 1.00 0.21 S ATOM 0 H CYS A 322 5.812 8.619 -1.575 1.00 0.15 H new ATOM 0 HA CYS A 322 5.233 9.762 -4.161 1.00 0.16 H new ATOM 0 HB2 CYS A 322 5.739 6.913 -3.240 1.00 0.17 H new ATOM 0 HB3 CYS A 322 5.573 7.405 -4.914 1.00 0.17 H new ATOM 0 HG CYS A 322 8.275 7.286 -4.789 1.00 0.21 H new ATOM 465 N LEU A 323 2.938 8.198 -2.504 1.00 0.13 N ATOM 466 CA LEU A 323 1.510 7.922 -2.469 1.00 0.15 C ATOM 467 C LEU A 323 0.699 9.198 -2.616 1.00 0.19 C ATOM 468 O LEU A 323 1.175 10.287 -2.301 1.00 0.20 O ATOM 469 CB LEU A 323 1.146 7.241 -1.155 1.00 0.15 C ATOM 470 CG LEU A 323 1.606 5.797 -1.026 1.00 0.15 C ATOM 471 CD1 LEU A 323 1.441 5.315 0.405 1.00 0.19 C ATOM 472 CD2 LEU A 323 0.816 4.917 -1.977 1.00 0.20 C ATOM 0 H LEU A 323 3.412 8.081 -1.608 1.00 0.13 H new ATOM 0 HA LEU A 323 1.274 7.264 -3.306 1.00 0.15 H new ATOM 0 HB2 LEU A 323 1.574 7.817 -0.335 1.00 0.15 H new ATOM 0 HB3 LEU A 323 0.063 7.273 -1.035 1.00 0.15 H new ATOM 0 HG LEU A 323 2.663 5.738 -1.287 1.00 0.15 H new ATOM 0 HD11 LEU A 323 1.774 4.280 0.481 1.00 0.19 H new ATOM 0 HD12 LEU A 323 2.038 5.939 1.070 1.00 0.19 H new ATOM 0 HD13 LEU A 323 0.392 5.380 0.692 1.00 0.19 H new ATOM 0 HD21 LEU A 323 1.150 3.884 -1.880 1.00 0.20 H new ATOM 0 HD22 LEU A 323 -0.245 4.979 -1.734 1.00 0.20 H new ATOM 0 HD23 LEU A 323 0.974 5.254 -3.001 1.00 0.20 H new ATOM 484 N SER A 324 -0.515 9.059 -3.116 1.00 0.24 N ATOM 485 CA SER A 324 -1.443 10.171 -3.203 1.00 0.30 C ATOM 486 C SER A 324 -2.849 9.686 -2.849 1.00 0.33 C ATOM 487 O SER A 324 -3.395 8.814 -3.525 1.00 0.38 O ATOM 488 CB SER A 324 -1.421 10.782 -4.605 1.00 0.39 C ATOM 489 OG SER A 324 -2.111 12.019 -4.636 1.00 0.93 O ATOM 0 H SER A 324 -0.884 8.177 -3.471 1.00 0.24 H new ATOM 0 HA SER A 324 -1.143 10.945 -2.496 1.00 0.30 H new ATOM 0 HB2 SER A 324 -0.389 10.930 -4.924 1.00 0.39 H new ATOM 0 HB3 SER A 324 -1.877 10.090 -5.313 1.00 0.39 H new ATOM 0 HG SER A 324 -2.080 12.388 -5.543 1.00 0.93 H new ATOM 495 N PRO A 325 -3.443 10.216 -1.770 1.00 0.33 N ATOM 496 CA PRO A 325 -2.798 11.197 -0.897 1.00 0.30 C ATOM 497 C PRO A 325 -1.683 10.573 -0.057 1.00 0.26 C ATOM 498 O PRO A 325 -1.842 9.483 0.496 1.00 0.31 O ATOM 499 CB PRO A 325 -3.935 11.688 0.009 1.00 0.35 C ATOM 500 CG PRO A 325 -5.191 11.176 -0.612 1.00 0.61 C ATOM 501 CD PRO A 325 -4.807 9.915 -1.323 1.00 0.40 C ATOM 0 HA PRO A 325 -2.322 11.994 -1.468 1.00 0.30 H new ATOM 0 HB2 PRO A 325 -3.818 11.311 1.025 1.00 0.35 H new ATOM 0 HB3 PRO A 325 -3.944 12.776 0.072 1.00 0.35 H new ATOM 0 HG2 PRO A 325 -5.951 10.983 0.145 1.00 0.61 H new ATOM 0 HG3 PRO A 325 -5.610 11.905 -1.306 1.00 0.61 H new ATOM 0 HD2 PRO A 325 -4.837 9.049 -0.662 1.00 0.40 H new ATOM 0 HD3 PRO A 325 -5.472 9.700 -2.160 1.00 0.40 H new ATOM 509 N PRO A 326 -0.536 11.262 0.032 1.00 0.22 N ATOM 510 CA PRO A 326 0.642 10.772 0.757 1.00 0.20 C ATOM 511 C PRO A 326 0.396 10.609 2.252 1.00 0.21 C ATOM 512 O PRO A 326 -0.380 11.356 2.855 1.00 0.28 O ATOM 513 CB PRO A 326 1.706 11.852 0.514 1.00 0.20 C ATOM 514 CG PRO A 326 0.955 13.063 0.077 1.00 0.42 C ATOM 515 CD PRO A 326 -0.298 12.577 -0.587 1.00 0.27 C ATOM 0 HA PRO A 326 0.931 9.781 0.407 1.00 0.20 H new ATOM 0 HB2 PRO A 326 2.277 12.051 1.421 1.00 0.20 H new ATOM 0 HB3 PRO A 326 2.418 11.536 -0.248 1.00 0.20 H new ATOM 0 HG2 PRO A 326 0.719 13.700 0.929 1.00 0.42 H new ATOM 0 HG3 PRO A 326 1.552 13.660 -0.612 1.00 0.42 H new ATOM 0 HD2 PRO A 326 -1.132 13.257 -0.414 1.00 0.27 H new ATOM 0 HD3 PRO A 326 -0.172 12.494 -1.667 1.00 0.27 H new ATOM 523 N LEU A 327 1.052 9.620 2.840 1.00 0.23 N ATOM 524 CA LEU A 327 0.963 9.381 4.272 1.00 0.25 C ATOM 525 C LEU A 327 2.132 10.051 4.980 1.00 0.25 C ATOM 526 O LEU A 327 3.286 9.847 4.612 1.00 0.32 O ATOM 527 CB LEU A 327 0.967 7.875 4.583 1.00 0.29 C ATOM 528 CG LEU A 327 -0.362 7.134 4.382 1.00 0.35 C ATOM 529 CD1 LEU A 327 -1.456 7.763 5.226 1.00 1.03 C ATOM 530 CD2 LEU A 327 -0.762 7.109 2.913 1.00 0.81 C ATOM 0 H LEU A 327 1.656 8.966 2.343 1.00 0.23 H new ATOM 0 HA LEU A 327 0.024 9.804 4.630 1.00 0.25 H new ATOM 0 HB2 LEU A 327 1.722 7.399 3.957 1.00 0.29 H new ATOM 0 HB3 LEU A 327 1.280 7.741 5.618 1.00 0.29 H new ATOM 0 HG LEU A 327 -0.225 6.103 4.707 1.00 0.35 H new ATOM 0 HD11 LEU A 327 -2.391 7.224 5.070 1.00 1.03 H new ATOM 0 HD12 LEU A 327 -1.178 7.711 6.279 1.00 1.03 H new ATOM 0 HD13 LEU A 327 -1.585 8.806 4.936 1.00 1.03 H new ATOM 0 HD21 LEU A 327 -1.707 6.577 2.802 1.00 0.81 H new ATOM 0 HD22 LEU A 327 -0.875 8.130 2.549 1.00 0.81 H new ATOM 0 HD23 LEU A 327 0.010 6.601 2.334 1.00 0.81 H new ATOM 542 N ARG A 328 1.832 10.856 5.985 1.00 0.25 N ATOM 543 CA ARG A 328 2.876 11.537 6.746 1.00 0.29 C ATOM 544 C ARG A 328 3.354 10.657 7.890 1.00 0.28 C ATOM 545 O ARG A 328 4.457 10.827 8.415 1.00 0.34 O ATOM 546 CB ARG A 328 2.362 12.873 7.282 1.00 0.38 C ATOM 547 CG ARG A 328 1.209 12.750 8.265 1.00 0.50 C ATOM 548 CD ARG A 328 0.642 14.114 8.618 1.00 0.93 C ATOM 549 NE ARG A 328 -0.435 14.026 9.608 1.00 1.56 N ATOM 550 CZ ARG A 328 -1.566 14.730 9.542 1.00 2.11 C ATOM 551 NH1 ARG A 328 -1.816 15.503 8.490 1.00 2.14 N ATOM 552 NH2 ARG A 328 -2.461 14.630 10.518 1.00 3.15 N ATOM 0 H ARG A 328 0.881 11.056 6.295 1.00 0.25 H new ATOM 0 HA ARG A 328 3.717 11.732 6.081 1.00 0.29 H new ATOM 0 HB2 ARG A 328 3.185 13.397 7.769 1.00 0.38 H new ATOM 0 HB3 ARG A 328 2.044 13.490 6.442 1.00 0.38 H new ATOM 0 HG2 ARG A 328 0.425 12.127 7.834 1.00 0.50 H new ATOM 0 HG3 ARG A 328 1.551 12.250 9.171 1.00 0.50 H new ATOM 0 HD2 ARG A 328 1.439 14.748 9.006 1.00 0.93 H new ATOM 0 HD3 ARG A 328 0.265 14.594 7.715 1.00 0.93 H new ATOM 0 HE ARG A 328 -0.312 13.388 10.395 1.00 1.56 H new ATOM 0 HH11 ARG A 328 -1.141 15.560 7.727 1.00 2.14 H new ATOM 0 HH12 ARG A 328 -2.683 16.039 8.445 1.00 2.14 H new ATOM 0 HH21 ARG A 328 -2.282 14.017 11.313 1.00 3.15 H new ATOM 0 HH22 ARG A 328 -3.327 15.166 10.472 1.00 3.15 H new ATOM 566 N GLU A 329 2.514 9.709 8.257 1.00 0.26 N ATOM 567 CA GLU A 329 2.808 8.782 9.337 1.00 0.30 C ATOM 568 C GLU A 329 2.388 7.368 8.951 1.00 0.22 C ATOM 569 O GLU A 329 1.497 7.183 8.121 1.00 0.27 O ATOM 570 CB GLU A 329 2.089 9.224 10.614 1.00 0.47 C ATOM 571 CG GLU A 329 0.608 9.496 10.409 1.00 0.71 C ATOM 572 CD GLU A 329 -0.089 9.931 11.677 1.00 1.11 C ATOM 573 OE1 GLU A 329 0.198 11.042 12.166 1.00 1.57 O ATOM 574 OE2 GLU A 329 -0.920 9.159 12.200 1.00 1.23 O ATOM 0 H GLU A 329 1.607 9.558 7.816 1.00 0.26 H new ATOM 0 HA GLU A 329 3.882 8.783 9.521 1.00 0.30 H new ATOM 0 HB2 GLU A 329 2.207 8.452 11.374 1.00 0.47 H new ATOM 0 HB3 GLU A 329 2.567 10.125 10.998 1.00 0.47 H new ATOM 0 HG2 GLU A 329 0.487 10.269 9.650 1.00 0.71 H new ATOM 0 HG3 GLU A 329 0.128 8.596 10.026 1.00 0.71 H new ATOM 581 N ILE A 330 3.046 6.382 9.545 1.00 0.21 N ATOM 582 CA ILE A 330 2.768 4.983 9.250 1.00 0.19 C ATOM 583 C ILE A 330 1.534 4.503 10.002 1.00 0.20 C ATOM 584 O ILE A 330 1.507 4.498 11.236 1.00 0.27 O ATOM 585 CB ILE A 330 3.975 4.077 9.593 1.00 0.25 C ATOM 586 CG1 ILE A 330 5.140 4.384 8.646 1.00 0.28 C ATOM 587 CG2 ILE A 330 3.591 2.602 9.513 1.00 0.26 C ATOM 588 CD1 ILE A 330 4.801 4.160 7.188 1.00 0.26 C ATOM 0 H ILE A 330 3.780 6.527 10.238 1.00 0.21 H new ATOM 0 HA ILE A 330 2.581 4.913 8.178 1.00 0.19 H new ATOM 0 HB ILE A 330 4.286 4.284 10.617 1.00 0.25 H new ATOM 0 HG12 ILE A 330 5.449 5.420 8.785 1.00 0.28 H new ATOM 0 HG13 ILE A 330 5.992 3.759 8.914 1.00 0.28 H new ATOM 0 HG21 ILE A 330 4.457 1.987 9.758 1.00 0.26 H new ATOM 0 HG22 ILE A 330 2.787 2.396 10.220 1.00 0.26 H new ATOM 0 HG23 ILE A 330 3.254 2.368 8.503 1.00 0.26 H new ATOM 0 HD11 ILE A 330 5.669 4.396 6.572 1.00 0.26 H new ATOM 0 HD12 ILE A 330 4.520 3.118 7.036 1.00 0.26 H new ATOM 0 HD13 ILE A 330 3.969 4.805 6.905 1.00 0.26 H new ATOM 600 N PRO A 331 0.495 4.102 9.257 1.00 0.19 N ATOM 601 CA PRO A 331 -0.749 3.610 9.840 1.00 0.23 C ATOM 602 C PRO A 331 -0.586 2.246 10.505 1.00 0.24 C ATOM 603 O PRO A 331 0.138 1.378 10.009 1.00 0.29 O ATOM 604 CB PRO A 331 -1.714 3.505 8.659 1.00 0.29 C ATOM 605 CG PRO A 331 -0.892 3.598 7.415 1.00 0.27 C ATOM 606 CD PRO A 331 0.470 4.121 7.788 1.00 0.19 C ATOM 0 HA PRO A 331 -1.099 4.278 10.627 1.00 0.23 H new ATOM 0 HB2 PRO A 331 -2.261 2.563 8.690 1.00 0.29 H new ATOM 0 HB3 PRO A 331 -2.454 4.305 8.693 1.00 0.29 H new ATOM 0 HG2 PRO A 331 -0.807 2.620 6.942 1.00 0.27 H new ATOM 0 HG3 PRO A 331 -1.369 4.261 6.693 1.00 0.27 H new ATOM 0 HD2 PRO A 331 1.260 3.496 7.372 1.00 0.19 H new ATOM 0 HD3 PRO A 331 0.625 5.129 7.404 1.00 0.19 H new ATOM 614 N SER A 332 -1.278 2.059 11.611 1.00 0.34 N ATOM 615 CA SER A 332 -1.237 0.802 12.332 1.00 0.45 C ATOM 616 C SER A 332 -2.510 0.010 12.058 1.00 0.37 C ATOM 617 O SER A 332 -3.586 0.360 12.549 1.00 0.60 O ATOM 618 CB SER A 332 -1.072 1.067 13.826 1.00 0.67 C ATOM 619 OG SER A 332 0.087 1.844 14.078 1.00 1.66 O ATOM 0 H SER A 332 -1.879 2.767 12.033 1.00 0.34 H new ATOM 0 HA SER A 332 -0.385 0.214 11.992 1.00 0.45 H new ATOM 0 HB2 SER A 332 -1.952 1.586 14.207 1.00 0.67 H new ATOM 0 HB3 SER A 332 -1.003 0.120 14.362 1.00 0.67 H new ATOM 0 HG SER A 332 0.171 2.003 15.041 1.00 1.66 H new ATOM 625 N GLY A 333 -2.385 -1.042 11.265 1.00 0.41 N ATOM 626 CA GLY A 333 -3.543 -1.790 10.826 1.00 0.34 C ATOM 627 C GLY A 333 -3.391 -2.229 9.391 1.00 0.36 C ATOM 628 O GLY A 333 -2.312 -2.092 8.808 1.00 0.46 O ATOM 0 H GLY A 333 -1.494 -1.394 10.915 1.00 0.41 H new ATOM 0 HA2 GLY A 333 -3.680 -2.663 11.464 1.00 0.34 H new ATOM 0 HA3 GLY A 333 -4.438 -1.176 10.929 1.00 0.34 H new ATOM 632 N THR A 334 -4.460 -2.735 8.813 1.00 0.33 N ATOM 633 CA THR A 334 -4.433 -3.160 7.426 1.00 0.34 C ATOM 634 C THR A 334 -4.508 -1.961 6.485 1.00 0.29 C ATOM 635 O THR A 334 -5.553 -1.323 6.343 1.00 0.35 O ATOM 636 CB THR A 334 -5.575 -4.144 7.108 1.00 0.41 C ATOM 637 OG1 THR A 334 -6.812 -3.664 7.651 1.00 0.58 O ATOM 638 CG2 THR A 334 -5.265 -5.527 7.660 1.00 0.48 C ATOM 0 H THR A 334 -5.358 -2.863 9.280 1.00 0.33 H new ATOM 0 HA THR A 334 -3.485 -3.675 7.270 1.00 0.34 H new ATOM 0 HB THR A 334 -5.669 -4.217 6.025 1.00 0.41 H new ATOM 0 HG1 THR A 334 -6.909 -2.710 7.451 1.00 0.58 H new ATOM 0 HG21 THR A 334 -6.085 -6.205 7.424 1.00 0.48 H new ATOM 0 HG22 THR A 334 -4.345 -5.900 7.211 1.00 0.48 H new ATOM 0 HG23 THR A 334 -5.143 -5.468 8.742 1.00 0.48 H new ATOM 646 N TRP A 335 -3.386 -1.647 5.860 1.00 0.23 N ATOM 647 CA TRP A 335 -3.327 -0.540 4.921 1.00 0.20 C ATOM 648 C TRP A 335 -3.584 -1.050 3.508 1.00 0.17 C ATOM 649 O TRP A 335 -3.169 -2.157 3.156 1.00 0.18 O ATOM 650 CB TRP A 335 -1.969 0.168 4.999 1.00 0.21 C ATOM 651 CG TRP A 335 -1.880 1.342 4.077 1.00 0.20 C ATOM 652 CD1 TRP A 335 -2.351 2.600 4.308 1.00 0.23 C ATOM 653 CD2 TRP A 335 -1.302 1.360 2.770 1.00 0.20 C ATOM 654 NE1 TRP A 335 -2.118 3.397 3.214 1.00 0.24 N ATOM 655 CE2 TRP A 335 -1.469 2.658 2.256 1.00 0.23 C ATOM 656 CE3 TRP A 335 -0.663 0.402 1.983 1.00 0.21 C ATOM 657 CZ2 TRP A 335 -1.019 3.017 0.988 1.00 0.27 C ATOM 658 CZ3 TRP A 335 -0.216 0.759 0.730 1.00 0.26 C ATOM 659 CH2 TRP A 335 -0.397 2.057 0.241 1.00 0.29 C ATOM 0 H TRP A 335 -2.504 -2.143 5.986 1.00 0.23 H new ATOM 0 HA TRP A 335 -4.098 0.184 5.183 1.00 0.20 H new ATOM 0 HB2 TRP A 335 -1.795 0.500 6.022 1.00 0.21 H new ATOM 0 HB3 TRP A 335 -1.179 -0.542 4.755 1.00 0.21 H new ATOM 0 HD1 TRP A 335 -2.836 2.923 5.217 1.00 0.23 H new ATOM 0 HE1 TRP A 335 -2.384 4.378 3.127 1.00 0.24 H new ATOM 0 HE3 TRP A 335 -0.521 -0.604 2.350 1.00 0.21 H new ATOM 0 HZ2 TRP A 335 -1.157 4.019 0.609 1.00 0.27 H new ATOM 0 HZ3 TRP A 335 0.283 0.025 0.115 1.00 0.26 H new ATOM 0 HH2 TRP A 335 -0.038 2.305 -0.747 1.00 0.29 H new ATOM 670 N ARG A 336 -4.270 -0.246 2.708 1.00 0.18 N ATOM 671 CA ARG A 336 -4.623 -0.632 1.353 1.00 0.19 C ATOM 672 C ARG A 336 -4.170 0.421 0.349 1.00 0.21 C ATOM 673 O ARG A 336 -4.257 1.620 0.608 1.00 0.27 O ATOM 674 CB ARG A 336 -6.133 -0.845 1.243 1.00 0.28 C ATOM 675 CG ARG A 336 -6.632 -2.047 2.023 1.00 0.43 C ATOM 676 CD ARG A 336 -8.141 -2.171 1.936 1.00 0.63 C ATOM 677 NE ARG A 336 -8.631 -3.369 2.616 1.00 1.09 N ATOM 678 CZ ARG A 336 -9.911 -3.579 2.923 1.00 1.55 C ATOM 679 NH1 ARG A 336 -10.832 -2.688 2.576 1.00 1.85 N ATOM 680 NH2 ARG A 336 -10.269 -4.677 3.581 1.00 1.99 N ATOM 0 H ARG A 336 -4.594 0.683 2.978 1.00 0.18 H new ATOM 0 HA ARG A 336 -4.112 -1.566 1.122 1.00 0.19 H new ATOM 0 HB2 ARG A 336 -6.645 0.048 1.600 1.00 0.28 H new ATOM 0 HB3 ARG A 336 -6.399 -0.967 0.193 1.00 0.28 H new ATOM 0 HG2 ARG A 336 -6.167 -2.954 1.635 1.00 0.43 H new ATOM 0 HG3 ARG A 336 -6.332 -1.956 3.067 1.00 0.43 H new ATOM 0 HD2 ARG A 336 -8.604 -1.288 2.378 1.00 0.63 H new ATOM 0 HD3 ARG A 336 -8.443 -2.199 0.889 1.00 0.63 H new ATOM 0 HE ARG A 336 -7.953 -4.087 2.871 1.00 1.09 H new ATOM 0 HH11 ARG A 336 -10.560 -1.843 2.074 1.00 1.85 H new ATOM 0 HH12 ARG A 336 -11.811 -2.849 2.811 1.00 1.85 H new ATOM 0 HH21 ARG A 336 -9.563 -5.362 3.852 1.00 1.99 H new ATOM 0 HH22 ARG A 336 -11.249 -4.835 3.814 1.00 1.99 H new ATOM 694 N CYS A 337 -3.675 -0.041 -0.794 1.00 0.24 N ATOM 695 CA CYS A 337 -3.254 0.850 -1.867 1.00 0.32 C ATOM 696 C CYS A 337 -4.477 1.389 -2.608 1.00 0.40 C ATOM 697 O CYS A 337 -5.608 0.992 -2.309 1.00 0.37 O ATOM 698 CB CYS A 337 -2.346 0.114 -2.853 1.00 0.37 C ATOM 699 SG CYS A 337 -3.210 -1.114 -3.883 1.00 0.63 S ATOM 0 H CYS A 337 -3.555 -1.033 -1.001 1.00 0.24 H new ATOM 0 HA CYS A 337 -2.699 1.679 -1.427 1.00 0.32 H new ATOM 0 HB2 CYS A 337 -1.866 0.845 -3.504 1.00 0.37 H new ATOM 0 HB3 CYS A 337 -1.554 -0.387 -2.297 1.00 0.37 H new ATOM 0 HG CYS A 337 -2.583 -2.251 -3.821 1.00 0.63 H new ATOM 704 N SER A 338 -4.251 2.254 -3.585 1.00 0.53 N ATOM 705 CA SER A 338 -5.337 2.841 -4.363 1.00 0.63 C ATOM 706 C SER A 338 -6.205 1.762 -5.017 1.00 0.62 C ATOM 707 O SER A 338 -7.433 1.809 -4.934 1.00 0.63 O ATOM 708 CB SER A 338 -4.744 3.765 -5.422 1.00 0.81 C ATOM 709 OG SER A 338 -3.645 3.142 -6.067 1.00 1.47 O ATOM 0 H SER A 338 -3.321 2.568 -3.861 1.00 0.53 H new ATOM 0 HA SER A 338 -5.981 3.411 -3.694 1.00 0.63 H new ATOM 0 HB2 SER A 338 -5.507 4.022 -6.157 1.00 0.81 H new ATOM 0 HB3 SER A 338 -4.421 4.697 -4.959 1.00 0.81 H new ATOM 0 HG SER A 338 -3.277 3.747 -6.744 1.00 1.47 H new ATOM 715 N SER A 339 -5.553 0.789 -5.644 1.00 0.64 N ATOM 716 CA SER A 339 -6.246 -0.307 -6.315 1.00 0.69 C ATOM 717 C SER A 339 -7.131 -1.083 -5.335 1.00 0.59 C ATOM 718 O SER A 339 -8.261 -1.437 -5.659 1.00 0.63 O ATOM 719 CB SER A 339 -5.227 -1.247 -6.974 1.00 0.79 C ATOM 720 OG SER A 339 -5.865 -2.286 -7.701 1.00 1.67 O ATOM 0 H SER A 339 -4.536 0.737 -5.702 1.00 0.64 H new ATOM 0 HA SER A 339 -6.891 0.116 -7.085 1.00 0.69 H new ATOM 0 HB2 SER A 339 -4.585 -0.675 -7.644 1.00 0.79 H new ATOM 0 HB3 SER A 339 -4.584 -1.681 -6.208 1.00 0.79 H new ATOM 0 HG SER A 339 -5.187 -2.864 -8.108 1.00 1.67 H new ATOM 726 N CYS A 340 -6.612 -1.342 -4.141 1.00 0.51 N ATOM 727 CA CYS A 340 -7.362 -2.052 -3.110 1.00 0.48 C ATOM 728 C CYS A 340 -8.564 -1.238 -2.631 1.00 0.48 C ATOM 729 O CYS A 340 -9.634 -1.788 -2.385 1.00 0.57 O ATOM 730 CB CYS A 340 -6.456 -2.410 -1.933 1.00 0.45 C ATOM 731 SG CYS A 340 -5.169 -3.635 -2.339 1.00 0.55 S ATOM 0 H CYS A 340 -5.670 -1.070 -3.861 1.00 0.51 H new ATOM 0 HA CYS A 340 -7.739 -2.974 -3.553 1.00 0.48 H new ATOM 0 HB2 CYS A 340 -5.977 -1.502 -1.566 1.00 0.45 H new ATOM 0 HB3 CYS A 340 -7.069 -2.798 -1.120 1.00 0.45 H new ATOM 0 HG CYS A 340 -4.220 -3.577 -1.453 1.00 0.55 H new ATOM 736 N LEU A 341 -8.381 0.064 -2.473 1.00 0.48 N ATOM 737 CA LEU A 341 -9.473 0.938 -2.054 1.00 0.59 C ATOM 738 C LEU A 341 -10.556 0.993 -3.126 1.00 0.69 C ATOM 739 O LEU A 341 -11.750 0.966 -2.822 1.00 0.85 O ATOM 740 CB LEU A 341 -8.947 2.342 -1.755 1.00 0.66 C ATOM 741 CG LEU A 341 -7.896 2.415 -0.644 1.00 0.62 C ATOM 742 CD1 LEU A 341 -7.362 3.828 -0.504 1.00 0.78 C ATOM 743 CD2 LEU A 341 -8.474 1.928 0.678 1.00 0.65 C ATOM 0 H LEU A 341 -7.492 0.540 -2.627 1.00 0.48 H new ATOM 0 HA LEU A 341 -9.911 0.530 -1.143 1.00 0.59 H new ATOM 0 HB2 LEU A 341 -8.518 2.755 -2.668 1.00 0.66 H new ATOM 0 HB3 LEU A 341 -9.788 2.979 -1.481 1.00 0.66 H new ATOM 0 HG LEU A 341 -7.068 1.761 -0.916 1.00 0.62 H new ATOM 0 HD11 LEU A 341 -6.617 3.858 0.291 1.00 0.78 H new ATOM 0 HD12 LEU A 341 -6.904 4.139 -1.443 1.00 0.78 H new ATOM 0 HD13 LEU A 341 -8.181 4.504 -0.259 1.00 0.78 H new ATOM 0 HD21 LEU A 341 -7.710 1.988 1.453 1.00 0.65 H new ATOM 0 HD22 LEU A 341 -9.323 2.552 0.956 1.00 0.65 H new ATOM 0 HD23 LEU A 341 -8.803 0.894 0.572 1.00 0.65 H new ATOM 957 N ALA B 1 0.267 -1.243 8.905 1.00 0.29 N ATOM 958 CA ALA B 1 0.848 -1.189 7.549 1.00 0.21 C ATOM 959 C ALA B 1 2.130 -2.003 7.502 1.00 0.20 C ATOM 960 O ALA B 1 2.969 -1.897 8.395 1.00 0.28 O ATOM 961 CB ALA B 1 1.109 0.254 7.142 1.00 0.21 C ATOM 0 H1 ALA B 1 -0.704 -1.612 8.852 1.00 0.29 H new ATOM 0 H2 ALA B 1 0.843 -1.868 9.505 1.00 0.29 H new ATOM 0 H3 ALA B 1 0.253 -0.287 9.315 1.00 0.29 H new ATOM 0 HA ALA B 1 0.139 -1.618 6.841 1.00 0.21 H new ATOM 0 HB1 ALA B 1 1.537 0.278 6.140 1.00 0.21 H new ATOM 0 HB2 ALA B 1 0.171 0.809 7.149 1.00 0.21 H new ATOM 0 HB3 ALA B 1 1.806 0.710 7.845 1.00 0.21 H new ATOM 969 N ARG B 2 2.281 -2.813 6.465 1.00 0.18 N ATOM 970 CA ARG B 2 3.434 -3.691 6.341 1.00 0.19 C ATOM 971 C ARG B 2 4.661 -2.875 5.938 1.00 0.23 C ATOM 972 O ARG B 2 4.996 -2.766 4.765 1.00 0.61 O ATOM 973 CB ARG B 2 3.114 -4.799 5.326 1.00 0.21 C ATOM 974 CG ARG B 2 4.275 -5.721 4.991 1.00 0.24 C ATOM 975 CD ARG B 2 3.796 -7.034 4.393 1.00 0.33 C ATOM 976 NE ARG B 2 2.598 -6.889 3.563 1.00 0.32 N ATOM 977 CZ ARG B 2 1.465 -7.575 3.765 1.00 0.44 C ATOM 978 NH1 ARG B 2 1.338 -8.372 4.816 1.00 0.54 N ATOM 979 NH2 ARG B 2 0.449 -7.441 2.933 1.00 0.69 N ATOM 0 H ARG B 2 1.616 -2.880 5.694 1.00 0.18 H new ATOM 0 HA ARG B 2 3.659 -4.165 7.296 1.00 0.19 H new ATOM 0 HB2 ARG B 2 2.293 -5.401 5.715 1.00 0.21 H new ATOM 0 HB3 ARG B 2 2.761 -4.336 4.405 1.00 0.21 H new ATOM 0 HG2 ARG B 2 4.944 -5.224 4.288 1.00 0.24 H new ATOM 0 HG3 ARG B 2 4.853 -5.921 5.893 1.00 0.24 H new ATOM 0 HD2 ARG B 2 4.596 -7.465 3.792 1.00 0.33 H new ATOM 0 HD3 ARG B 2 3.588 -7.738 5.199 1.00 0.33 H new ATOM 0 HE ARG B 2 2.628 -6.228 2.787 1.00 0.32 H new ATOM 0 HH11 ARG B 2 2.107 -8.467 5.480 1.00 0.54 H new ATOM 0 HH12 ARG B 2 0.472 -8.890 4.961 1.00 0.54 H new ATOM 0 HH21 ARG B 2 0.525 -6.813 2.133 1.00 0.69 H new ATOM 0 HH22 ARG B 2 -0.412 -7.965 3.091 1.00 0.69 H new ATOM 993 N THR B 3 5.318 -2.291 6.926 1.00 0.29 N ATOM 994 CA THR B 3 6.381 -1.335 6.676 1.00 0.30 C ATOM 995 C THR B 3 7.715 -2.040 6.437 1.00 0.31 C ATOM 996 O THR B 3 8.013 -3.061 7.060 1.00 0.38 O ATOM 997 CB THR B 3 6.510 -0.355 7.856 1.00 0.33 C ATOM 998 OG1 THR B 3 5.222 -0.159 8.459 1.00 0.95 O ATOM 999 CG2 THR B 3 7.049 0.991 7.389 1.00 0.70 C ATOM 0 H THR B 3 5.132 -2.464 7.914 1.00 0.29 H new ATOM 0 HA THR B 3 6.122 -0.778 5.775 1.00 0.30 H new ATOM 0 HB THR B 3 7.205 -0.780 8.580 1.00 0.33 H new ATOM 0 HG1 THR B 3 5.333 0.031 9.414 1.00 0.95 H new ATOM 0 HG21 THR B 3 7.131 1.666 8.241 1.00 0.70 H new ATOM 0 HG22 THR B 3 8.032 0.853 6.940 1.00 0.70 H new ATOM 0 HG23 THR B 3 6.370 1.419 6.652 1.00 0.70 H new ATOM 1007 N LYS B 4 8.503 -1.494 5.526 1.00 0.28 N ATOM 1008 CA LYS B 4 9.784 -2.075 5.160 1.00 0.30 C ATOM 1009 C LYS B 4 10.895 -1.045 5.289 1.00 0.34 C ATOM 1010 O LYS B 4 10.770 0.078 4.801 1.00 0.37 O ATOM 1011 CB LYS B 4 9.752 -2.584 3.722 1.00 0.30 C ATOM 1012 CG LYS B 4 8.705 -3.650 3.460 1.00 0.34 C ATOM 1013 CD LYS B 4 8.627 -4.005 1.985 1.00 0.40 C ATOM 1014 CE LYS B 4 9.982 -4.397 1.417 1.00 0.54 C ATOM 1015 NZ LYS B 4 10.570 -5.573 2.110 1.00 0.75 N ATOM 0 H LYS B 4 8.274 -0.638 5.021 1.00 0.28 H new ATOM 0 HA LYS B 4 9.976 -2.907 5.838 1.00 0.30 H new ATOM 0 HB2 LYS B 4 9.571 -1.741 3.055 1.00 0.30 H new ATOM 0 HB3 LYS B 4 10.733 -2.985 3.469 1.00 0.30 H new ATOM 0 HG2 LYS B 4 8.942 -4.543 4.038 1.00 0.34 H new ATOM 0 HG3 LYS B 4 7.732 -3.297 3.802 1.00 0.34 H new ATOM 0 HD2 LYS B 4 7.925 -4.828 1.848 1.00 0.40 H new ATOM 0 HD3 LYS B 4 8.234 -3.154 1.428 1.00 0.40 H new ATOM 0 HE2 LYS B 4 9.877 -4.620 0.355 1.00 0.54 H new ATOM 0 HE3 LYS B 4 10.665 -3.552 1.499 1.00 0.54 H new ATOM 0 HZ1 LYS B 4 11.433 -5.873 1.613 1.00 0.75 H new ATOM 0 HZ2 LYS B 4 10.807 -5.316 3.090 1.00 0.75 H new ATOM 0 HZ3 LYS B 4 9.883 -6.354 2.113 1.00 0.75 H new