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 28:sc= -1.81! USER MOD Set 1.2: A 314 CYS SG : rot 99:sc= 0.976 USER MOD Set 1.3: A 337 CYS SG : rot -71:sc= 0.131 USER MOD Set 1.4: A 339 SER OG : rot 180:sc= 0.02 USER MOD Set 1.5: A 340 CYS SG : rot 141:sc= 1.57 USER MOD Set 2.1: A 302 CYS SG : rot 180:sc= -3.09! USER MOD Set 2.2: A 322 CYS SG : rot -155:sc= -2.36! USER MOD Set 3.1: A 295 ASN : amide:sc= -2.51! K(o=-1.5!,f=-4.6) USER MOD Set 3.2: B 4 LYS NZ :NH3+ 178:sc= 1.04 (180deg=-0.00722) USER MOD Single : A 299 CYS SG : rot 180:sc= -2.89! USER MOD Single : A 310 CYS SG : rot 103:sc= -1.19 USER MOD Single : A 319 HIS : no HE2:sc= -2.05 K(o=-2.1,f=-3.4!) 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 49:sc= 0.0759 USER MOD Single : A 338 SER OG : rot 180:sc= 0 USER MOD Single : B 1 ALA N :NH3+ -124:sc= 1.74 (180deg=0.147) USER MOD Single : B 3 THR OG1 : rot 180:sc= 0.0293 USER MOD ----------------------------------------------------------------- ATOM 86 N ASN A 295 5.771 -8.839 0.544 1.00 0.40 N ATOM 87 CA ASN A 295 5.932 -7.431 0.256 1.00 0.28 C ATOM 88 C ASN A 295 7.086 -7.216 -0.709 1.00 0.27 C ATOM 89 O ASN A 295 8.150 -7.822 -0.579 1.00 0.33 O ATOM 90 CB ASN A 295 6.155 -6.641 1.549 1.00 0.26 C ATOM 91 CG ASN A 295 7.108 -7.314 2.521 1.00 0.37 C ATOM 92 OD1 ASN A 295 8.010 -8.051 2.128 1.00 1.07 O ATOM 93 ND2 ASN A 295 6.934 -7.045 3.802 1.00 1.25 N ATOM 0 HA ASN A 295 5.018 -7.067 -0.214 1.00 0.28 H new ATOM 0 HB2 ASN A 295 6.543 -5.654 1.298 1.00 0.26 H new ATOM 0 HB3 ASN A 295 5.195 -6.490 2.042 1.00 0.26 H new ATOM 0 HD21 ASN A 295 7.558 -7.453 4.498 1.00 1.25 H new ATOM 0 HD22 ASN A 295 6.176 -6.429 4.095 1.00 1.25 H new ATOM 100 N GLU A 296 6.857 -6.365 -1.685 1.00 0.26 N ATOM 101 CA GLU A 296 7.865 -6.061 -2.689 1.00 0.31 C ATOM 102 C GLU A 296 8.852 -5.035 -2.142 1.00 0.23 C ATOM 103 O GLU A 296 8.468 -4.139 -1.395 1.00 0.31 O ATOM 104 CB GLU A 296 7.186 -5.566 -3.966 1.00 0.47 C ATOM 105 CG GLU A 296 6.090 -6.510 -4.444 1.00 0.63 C ATOM 106 CD GLU A 296 5.583 -6.192 -5.832 1.00 0.83 C ATOM 107 OE1 GLU A 296 6.163 -6.695 -6.816 1.00 0.98 O ATOM 108 OE2 GLU A 296 4.617 -5.408 -5.942 1.00 1.11 O ATOM 0 H GLU A 296 5.976 -5.866 -1.809 1.00 0.26 H new ATOM 0 HA GLU A 296 8.426 -6.963 -2.933 1.00 0.31 H new ATOM 0 HB2 GLU A 296 6.760 -4.579 -3.788 1.00 0.47 H new ATOM 0 HB3 GLU A 296 7.933 -5.454 -4.752 1.00 0.47 H new ATOM 0 HG2 GLU A 296 6.470 -7.532 -4.430 1.00 0.63 H new ATOM 0 HG3 GLU A 296 5.256 -6.470 -3.743 1.00 0.63 H new ATOM 115 N ASP A 297 10.125 -5.179 -2.496 1.00 0.22 N ATOM 116 CA ASP A 297 11.176 -4.343 -1.918 1.00 0.20 C ATOM 117 C ASP A 297 11.356 -3.044 -2.689 1.00 0.19 C ATOM 118 O ASP A 297 12.330 -2.321 -2.464 1.00 0.30 O ATOM 119 CB ASP A 297 12.517 -5.078 -1.884 1.00 0.28 C ATOM 120 CG ASP A 297 12.512 -6.313 -1.004 1.00 0.37 C ATOM 121 OD1 ASP A 297 12.773 -6.195 0.212 1.00 0.45 O ATOM 122 OD2 ASP A 297 12.217 -7.415 -1.516 1.00 0.49 O ATOM 0 H ASP A 297 10.455 -5.863 -3.177 1.00 0.22 H new ATOM 0 HA ASP A 297 10.857 -4.114 -0.901 1.00 0.20 H new ATOM 0 HB2 ASP A 297 12.789 -5.367 -2.899 1.00 0.28 H new ATOM 0 HB3 ASP A 297 13.288 -4.393 -1.530 1.00 0.28 H new ATOM 127 N GLU A 298 10.427 -2.735 -3.579 1.00 0.21 N ATOM 128 CA GLU A 298 10.502 -1.512 -4.350 1.00 0.25 C ATOM 129 C GLU A 298 9.120 -0.909 -4.530 1.00 0.25 C ATOM 130 O GLU A 298 8.113 -1.617 -4.596 1.00 0.40 O ATOM 131 CB GLU A 298 11.202 -1.749 -5.696 1.00 0.42 C ATOM 132 CG GLU A 298 10.782 -3.020 -6.416 1.00 0.89 C ATOM 133 CD GLU A 298 9.622 -2.818 -7.373 1.00 1.81 C ATOM 134 OE1 GLU A 298 9.255 -1.655 -7.639 1.00 2.25 O ATOM 135 OE2 GLU A 298 9.104 -3.835 -7.892 1.00 2.53 O ATOM 0 H GLU A 298 9.614 -3.316 -3.783 1.00 0.21 H new ATOM 0 HA GLU A 298 11.107 -0.793 -3.797 1.00 0.25 H new ATOM 0 HB2 GLU A 298 11.005 -0.897 -6.347 1.00 0.42 H new ATOM 0 HB3 GLU A 298 12.279 -1.781 -5.529 1.00 0.42 H new ATOM 0 HG2 GLU A 298 11.635 -3.414 -6.969 1.00 0.89 H new ATOM 0 HG3 GLU A 298 10.506 -3.773 -5.677 1.00 0.89 H new ATOM 142 N CYS A 299 9.095 0.411 -4.547 1.00 0.18 N ATOM 143 CA CYS A 299 7.858 1.168 -4.619 1.00 0.17 C ATOM 144 C CYS A 299 7.262 1.144 -6.022 1.00 0.18 C ATOM 145 O CYS A 299 7.963 1.345 -7.010 1.00 0.21 O ATOM 146 CB CYS A 299 8.122 2.612 -4.203 1.00 0.17 C ATOM 147 SG CYS A 299 6.663 3.701 -4.285 1.00 0.17 S ATOM 0 H CYS A 299 9.934 0.990 -4.511 1.00 0.18 H new ATOM 0 HA CYS A 299 7.140 0.705 -3.942 1.00 0.17 H new ATOM 0 HB2 CYS A 299 8.508 2.618 -3.183 1.00 0.17 H new ATOM 0 HB3 CYS A 299 8.903 3.024 -4.842 1.00 0.17 H new ATOM 0 HG CYS A 299 6.995 4.901 -3.910 1.00 0.17 H new ATOM 152 N ALA A 300 5.943 0.968 -6.085 1.00 0.21 N ATOM 153 CA ALA A 300 5.218 0.937 -7.352 1.00 0.26 C ATOM 154 C ALA A 300 5.261 2.296 -8.056 1.00 0.26 C ATOM 155 O ALA A 300 4.940 2.407 -9.238 1.00 0.31 O ATOM 156 CB ALA A 300 3.778 0.516 -7.116 1.00 0.31 C ATOM 0 H ALA A 300 5.351 0.844 -5.264 1.00 0.21 H new ATOM 0 HA ALA A 300 5.706 0.210 -8.001 1.00 0.26 H new ATOM 0 HB1 ALA A 300 3.244 0.496 -8.066 1.00 0.31 H new ATOM 0 HB2 ALA A 300 3.758 -0.477 -6.667 1.00 0.31 H new ATOM 0 HB3 ALA A 300 3.296 1.227 -6.445 1.00 0.31 H new ATOM 162 N VAL A 301 5.651 3.328 -7.314 1.00 0.22 N ATOM 163 CA VAL A 301 5.701 4.686 -7.843 1.00 0.23 C ATOM 164 C VAL A 301 6.993 4.944 -8.622 1.00 0.25 C ATOM 165 O VAL A 301 6.964 5.180 -9.829 1.00 0.31 O ATOM 166 CB VAL A 301 5.564 5.732 -6.709 1.00 0.20 C ATOM 167 CG1 VAL A 301 5.762 7.146 -7.232 1.00 0.22 C ATOM 168 CG2 VAL A 301 4.211 5.610 -6.023 1.00 0.22 C ATOM 0 H VAL A 301 5.939 3.248 -6.339 1.00 0.22 H new ATOM 0 HA VAL A 301 4.859 4.788 -8.527 1.00 0.23 H new ATOM 0 HB VAL A 301 6.347 5.528 -5.979 1.00 0.20 H new ATOM 0 HG11 VAL A 301 5.659 7.855 -6.411 1.00 0.22 H new ATOM 0 HG12 VAL A 301 6.757 7.237 -7.668 1.00 0.22 H new ATOM 0 HG13 VAL A 301 5.012 7.361 -7.993 1.00 0.22 H new ATOM 0 HG21 VAL A 301 4.137 6.354 -5.230 1.00 0.22 H new ATOM 0 HG22 VAL A 301 3.417 5.776 -6.752 1.00 0.22 H new ATOM 0 HG23 VAL A 301 4.109 4.613 -5.595 1.00 0.22 H new ATOM 178 N CYS A 302 8.124 4.901 -7.931 1.00 0.25 N ATOM 179 CA CYS A 302 9.397 5.276 -8.541 1.00 0.31 C ATOM 180 C CYS A 302 10.360 4.098 -8.655 1.00 0.29 C ATOM 181 O CYS A 302 11.512 4.271 -9.054 1.00 0.33 O ATOM 182 CB CYS A 302 10.036 6.398 -7.724 1.00 0.34 C ATOM 183 SG CYS A 302 9.998 6.105 -5.926 1.00 0.29 S ATOM 0 H CYS A 302 8.189 4.613 -6.955 1.00 0.25 H new ATOM 0 HA CYS A 302 9.191 5.617 -9.556 1.00 0.31 H new ATOM 0 HB2 CYS A 302 11.071 6.523 -8.041 1.00 0.34 H new ATOM 0 HB3 CYS A 302 9.521 7.333 -7.942 1.00 0.34 H new ATOM 0 HG CYS A 302 10.561 7.103 -5.312 1.00 0.29 H new ATOM 188 N ARG A 303 9.879 2.900 -8.304 1.00 0.27 N ATOM 189 CA ARG A 303 10.687 1.674 -8.348 1.00 0.30 C ATOM 190 C ARG A 303 11.877 1.774 -7.394 1.00 0.26 C ATOM 191 O ARG A 303 12.873 1.056 -7.527 1.00 0.29 O ATOM 192 CB ARG A 303 11.168 1.384 -9.779 1.00 0.41 C ATOM 193 CG ARG A 303 10.051 1.412 -10.817 1.00 0.54 C ATOM 194 CD ARG A 303 9.062 0.280 -10.620 1.00 0.66 C ATOM 195 NE ARG A 303 9.614 -1.016 -11.011 1.00 1.24 N ATOM 196 CZ ARG A 303 8.968 -2.173 -10.857 1.00 1.48 C ATOM 197 NH1 ARG A 303 7.781 -2.200 -10.259 1.00 1.13 N ATOM 198 NH2 ARG A 303 9.513 -3.304 -11.291 1.00 2.38 N ATOM 0 H ARG A 303 8.922 2.752 -7.982 1.00 0.27 H new ATOM 0 HA ARG A 303 10.056 0.845 -8.026 1.00 0.30 H new ATOM 0 HB2 ARG A 303 11.926 2.117 -10.054 1.00 0.41 H new ATOM 0 HB3 ARG A 303 11.648 0.406 -9.801 1.00 0.41 H new ATOM 0 HG2 ARG A 303 9.526 2.366 -10.759 1.00 0.54 H new ATOM 0 HG3 ARG A 303 10.483 1.346 -11.816 1.00 0.54 H new ATOM 0 HD2 ARG A 303 8.760 0.243 -9.573 1.00 0.66 H new ATOM 0 HD3 ARG A 303 8.163 0.480 -11.204 1.00 0.66 H new ATOM 0 HE ARG A 303 10.546 -1.037 -11.425 1.00 1.24 H new ATOM 0 HH11 ARG A 303 7.362 -1.335 -9.917 1.00 1.13 H new ATOM 0 HH12 ARG A 303 7.289 -3.086 -10.142 1.00 1.13 H new ATOM 0 HH21 ARG A 303 10.427 -3.289 -11.743 1.00 2.38 H new ATOM 0 HH22 ARG A 303 9.017 -4.187 -11.172 1.00 2.38 H new ATOM 212 N ASP A 304 11.754 2.669 -6.425 1.00 0.24 N ATOM 213 CA ASP A 304 12.801 2.906 -5.444 1.00 0.27 C ATOM 214 C ASP A 304 12.592 2.037 -4.217 1.00 0.24 C ATOM 215 O ASP A 304 11.505 1.501 -4.005 1.00 0.31 O ATOM 216 CB ASP A 304 12.800 4.374 -5.017 1.00 0.34 C ATOM 217 CG ASP A 304 13.957 5.167 -5.583 1.00 0.77 C ATOM 218 OD1 ASP A 304 13.896 5.560 -6.764 1.00 1.54 O ATOM 219 OD2 ASP A 304 14.935 5.414 -4.845 1.00 1.21 O ATOM 0 H ASP A 304 10.926 3.251 -6.297 1.00 0.24 H new ATOM 0 HA ASP A 304 13.757 2.656 -5.904 1.00 0.27 H new ATOM 0 HB2 ASP A 304 11.864 4.836 -5.333 1.00 0.34 H new ATOM 0 HB3 ASP A 304 12.831 4.428 -3.929 1.00 0.34 H new ATOM 224 N GLY A 305 13.632 1.919 -3.408 1.00 0.27 N ATOM 225 CA GLY A 305 13.532 1.193 -2.156 1.00 0.31 C ATOM 226 C GLY A 305 13.714 2.125 -0.980 1.00 0.35 C ATOM 227 O GLY A 305 13.834 3.337 -1.168 1.00 0.70 O ATOM 0 H GLY A 305 14.552 2.316 -3.597 1.00 0.27 H new ATOM 0 HA2 GLY A 305 12.560 0.703 -2.091 1.00 0.31 H new ATOM 0 HA3 GLY A 305 14.287 0.408 -2.124 1.00 0.31 H new ATOM 231 N GLY A 306 13.741 1.585 0.225 1.00 0.33 N ATOM 232 CA GLY A 306 13.892 2.421 1.398 1.00 0.35 C ATOM 233 C GLY A 306 12.760 2.222 2.383 1.00 0.34 C ATOM 234 O GLY A 306 12.363 1.086 2.654 1.00 0.40 O ATOM 0 H GLY A 306 13.662 0.586 0.414 1.00 0.33 H new ATOM 0 HA2 GLY A 306 14.841 2.195 1.885 1.00 0.35 H new ATOM 0 HA3 GLY A 306 13.930 3.467 1.095 1.00 0.35 H new ATOM 238 N GLU A 307 12.247 3.324 2.915 1.00 0.37 N ATOM 239 CA GLU A 307 11.116 3.286 3.835 1.00 0.42 C ATOM 240 C GLU A 307 9.839 2.926 3.083 1.00 0.33 C ATOM 241 O GLU A 307 9.143 3.797 2.560 1.00 0.39 O ATOM 242 CB GLU A 307 10.938 4.633 4.542 1.00 0.59 C ATOM 243 CG GLU A 307 12.215 5.187 5.151 1.00 0.74 C ATOM 244 CD GLU A 307 12.995 6.060 4.189 1.00 1.17 C ATOM 245 OE1 GLU A 307 13.784 5.506 3.396 1.00 1.91 O ATOM 246 OE2 GLU A 307 12.821 7.296 4.210 1.00 1.51 O ATOM 0 H GLU A 307 12.599 4.262 2.724 1.00 0.37 H new ATOM 0 HA GLU A 307 11.319 2.525 4.588 1.00 0.42 H new ATOM 0 HB2 GLU A 307 10.545 5.357 3.828 1.00 0.59 H new ATOM 0 HB3 GLU A 307 10.191 4.523 5.328 1.00 0.59 H new ATOM 0 HG2 GLU A 307 11.966 5.767 6.040 1.00 0.74 H new ATOM 0 HG3 GLU A 307 12.846 4.359 5.476 1.00 0.74 H new ATOM 253 N LEU A 308 9.545 1.639 3.031 1.00 0.24 N ATOM 254 CA LEU A 308 8.421 1.136 2.259 1.00 0.16 C ATOM 255 C LEU A 308 7.211 0.853 3.135 1.00 0.15 C ATOM 256 O LEU A 308 7.339 0.494 4.305 1.00 0.21 O ATOM 257 CB LEU A 308 8.823 -0.139 1.524 1.00 0.16 C ATOM 258 CG LEU A 308 9.860 0.047 0.424 1.00 0.15 C ATOM 259 CD1 LEU A 308 10.413 -1.298 0.004 1.00 0.18 C ATOM 260 CD2 LEU A 308 9.253 0.767 -0.773 1.00 0.14 C ATOM 0 H LEU A 308 10.074 0.917 3.519 1.00 0.24 H new ATOM 0 HA LEU A 308 8.145 1.910 1.543 1.00 0.16 H new ATOM 0 HB2 LEU A 308 9.212 -0.852 2.251 1.00 0.16 H new ATOM 0 HB3 LEU A 308 7.929 -0.585 1.087 1.00 0.16 H new ATOM 0 HG LEU A 308 10.673 0.660 0.813 1.00 0.15 H new ATOM 0 HD11 LEU A 308 11.154 -1.157 -0.783 1.00 0.18 H new ATOM 0 HD12 LEU A 308 10.881 -1.782 0.861 1.00 0.18 H new ATOM 0 HD13 LEU A 308 9.603 -1.924 -0.369 1.00 0.18 H new ATOM 0 HD21 LEU A 308 10.011 0.889 -1.547 1.00 0.14 H new ATOM 0 HD22 LEU A 308 8.423 0.181 -1.168 1.00 0.14 H new ATOM 0 HD23 LEU A 308 8.890 1.747 -0.463 1.00 0.14 H new ATOM 272 N ILE A 309 6.041 1.013 2.545 1.00 0.12 N ATOM 273 CA ILE A 309 4.786 0.674 3.188 1.00 0.12 C ATOM 274 C ILE A 309 3.963 -0.220 2.256 1.00 0.11 C ATOM 275 O ILE A 309 3.478 0.220 1.214 1.00 0.15 O ATOM 276 CB ILE A 309 3.988 1.942 3.589 1.00 0.13 C ATOM 277 CG1 ILE A 309 2.607 1.564 4.129 1.00 0.15 C ATOM 278 CG2 ILE A 309 3.865 2.912 2.421 1.00 0.14 C ATOM 279 CD1 ILE A 309 1.766 2.755 4.533 1.00 0.21 C ATOM 0 H ILE A 309 5.935 1.384 1.601 1.00 0.12 H new ATOM 0 HA ILE A 309 5.002 0.132 4.108 1.00 0.12 H new ATOM 0 HB ILE A 309 4.541 2.446 4.382 1.00 0.13 H new ATOM 0 HG12 ILE A 309 2.073 0.994 3.369 1.00 0.15 H new ATOM 0 HG13 ILE A 309 2.730 0.908 4.991 1.00 0.15 H new ATOM 0 HG21 ILE A 309 3.300 3.790 2.735 1.00 0.14 H new ATOM 0 HG22 ILE A 309 4.859 3.217 2.095 1.00 0.14 H new ATOM 0 HG23 ILE A 309 3.347 2.424 1.596 1.00 0.14 H new ATOM 0 HD11 ILE A 309 0.802 2.410 4.906 1.00 0.21 H new ATOM 0 HD12 ILE A 309 2.279 3.314 5.316 1.00 0.21 H new ATOM 0 HD13 ILE A 309 1.611 3.401 3.669 1.00 0.21 H new ATOM 291 N CYS A 310 3.860 -1.488 2.613 1.00 0.12 N ATOM 292 CA CYS A 310 3.181 -2.468 1.779 1.00 0.12 C ATOM 293 C CYS A 310 1.732 -2.659 2.218 1.00 0.11 C ATOM 294 O CYS A 310 1.396 -2.533 3.402 1.00 0.12 O ATOM 295 CB CYS A 310 3.938 -3.797 1.825 1.00 0.14 C ATOM 296 SG CYS A 310 3.163 -5.139 0.897 1.00 1.36 S ATOM 0 H CYS A 310 4.240 -1.866 3.481 1.00 0.12 H new ATOM 0 HA CYS A 310 3.167 -2.099 0.753 1.00 0.12 H new ATOM 0 HB2 CYS A 310 4.945 -3.640 1.438 1.00 0.14 H new ATOM 0 HB3 CYS A 310 4.041 -4.105 2.865 1.00 0.14 H new ATOM 0 HG CYS A 310 3.799 -5.316 -0.223 1.00 1.36 H new ATOM 302 N CYS A 311 0.883 -2.943 1.241 1.00 0.11 N ATOM 303 CA CYS A 311 -0.541 -3.134 1.468 1.00 0.12 C ATOM 304 C CYS A 311 -0.827 -4.486 2.120 1.00 0.14 C ATOM 305 O CYS A 311 -0.021 -5.415 2.028 1.00 0.17 O ATOM 306 CB CYS A 311 -1.293 -3.009 0.138 1.00 0.16 C ATOM 307 SG CYS A 311 -3.092 -3.290 0.244 1.00 0.20 S ATOM 0 H CYS A 311 1.164 -3.048 0.266 1.00 0.11 H new ATOM 0 HA CYS A 311 -0.887 -2.361 2.154 1.00 0.12 H new ATOM 0 HB2 CYS A 311 -1.119 -2.013 -0.269 1.00 0.16 H new ATOM 0 HB3 CYS A 311 -0.870 -3.721 -0.570 1.00 0.16 H new ATOM 0 HG CYS A 311 -3.511 -2.975 1.434 1.00 0.20 H new ATOM 312 N ASP A 312 -1.953 -4.575 2.813 1.00 0.19 N ATOM 313 CA ASP A 312 -2.400 -5.836 3.393 1.00 0.26 C ATOM 314 C ASP A 312 -2.608 -6.897 2.313 1.00 0.27 C ATOM 315 O ASP A 312 -1.855 -7.866 2.234 1.00 0.31 O ATOM 316 CB ASP A 312 -3.682 -5.650 4.205 1.00 0.35 C ATOM 317 CG ASP A 312 -4.232 -6.970 4.714 1.00 0.53 C ATOM 318 OD1 ASP A 312 -3.455 -7.751 5.306 1.00 0.66 O ATOM 319 OD2 ASP A 312 -5.447 -7.220 4.545 1.00 0.64 O ATOM 0 H ASP A 312 -2.576 -3.787 2.988 1.00 0.19 H new ATOM 0 HA ASP A 312 -1.615 -6.179 4.067 1.00 0.26 H new ATOM 0 HB2 ASP A 312 -3.483 -4.991 5.050 1.00 0.35 H new ATOM 0 HB3 ASP A 312 -4.434 -5.159 3.587 1.00 0.35 H new ATOM 324 N GLY A 313 -3.620 -6.697 1.477 1.00 0.29 N ATOM 325 CA GLY A 313 -3.996 -7.711 0.506 1.00 0.37 C ATOM 326 C GLY A 313 -3.201 -7.642 -0.787 1.00 0.28 C ATOM 327 O GLY A 313 -3.371 -8.486 -1.669 1.00 0.31 O ATOM 0 H GLY A 313 -4.188 -5.850 1.453 1.00 0.29 H new ATOM 0 HA2 GLY A 313 -3.862 -8.696 0.952 1.00 0.37 H new ATOM 0 HA3 GLY A 313 -5.056 -7.606 0.276 1.00 0.37 H new ATOM 331 N CYS A 314 -2.339 -6.645 -0.917 1.00 0.25 N ATOM 332 CA CYS A 314 -1.535 -6.494 -2.121 1.00 0.24 C ATOM 333 C CYS A 314 -0.063 -6.326 -1.776 1.00 0.18 C ATOM 334 O CYS A 314 0.295 -5.529 -0.913 1.00 0.17 O ATOM 335 CB CYS A 314 -2.013 -5.316 -2.967 1.00 0.35 C ATOM 336 SG CYS A 314 -3.722 -5.486 -3.582 1.00 1.34 S ATOM 0 H CYS A 314 -2.178 -5.931 -0.207 1.00 0.25 H new ATOM 0 HA CYS A 314 -1.655 -7.405 -2.707 1.00 0.24 H new ATOM 0 HB2 CYS A 314 -1.940 -4.404 -2.375 1.00 0.35 H new ATOM 0 HB3 CYS A 314 -1.342 -5.198 -3.818 1.00 0.35 H new ATOM 0 HG CYS A 314 -4.526 -4.803 -2.823 1.00 1.34 H new ATOM 341 N PRO A 315 0.803 -7.079 -2.468 1.00 0.22 N ATOM 342 CA PRO A 315 2.240 -7.143 -2.170 1.00 0.23 C ATOM 343 C PRO A 315 2.983 -5.837 -2.438 1.00 0.19 C ATOM 344 O PRO A 315 4.111 -5.653 -1.974 1.00 0.22 O ATOM 345 CB PRO A 315 2.770 -8.237 -3.107 1.00 0.33 C ATOM 346 CG PRO A 315 1.566 -8.929 -3.652 1.00 0.52 C ATOM 347 CD PRO A 315 0.446 -7.931 -3.609 1.00 0.31 C ATOM 0 HA PRO A 315 2.397 -7.343 -1.110 1.00 0.23 H new ATOM 0 HB2 PRO A 315 3.370 -7.807 -3.909 1.00 0.33 H new ATOM 0 HB3 PRO A 315 3.411 -8.935 -2.569 1.00 0.33 H new ATOM 0 HG2 PRO A 315 1.743 -9.270 -4.672 1.00 0.52 H new ATOM 0 HG3 PRO A 315 1.323 -9.811 -3.059 1.00 0.52 H new ATOM 0 HD2 PRO A 315 0.380 -7.359 -4.534 1.00 0.31 H new ATOM 0 HD3 PRO A 315 -0.520 -8.415 -3.464 1.00 0.31 H new ATOM 355 N ARG A 316 2.358 -4.934 -3.189 1.00 0.18 N ATOM 356 CA ARG A 316 2.992 -3.670 -3.543 1.00 0.18 C ATOM 357 C ARG A 316 3.360 -2.861 -2.313 1.00 0.14 C ATOM 358 O ARG A 316 2.535 -2.650 -1.419 1.00 0.17 O ATOM 359 CB ARG A 316 2.096 -2.809 -4.433 1.00 0.22 C ATOM 360 CG ARG A 316 2.000 -3.282 -5.869 1.00 0.32 C ATOM 361 CD ARG A 316 1.417 -2.200 -6.764 1.00 0.39 C ATOM 362 NE ARG A 316 1.170 -2.686 -8.120 1.00 0.67 N ATOM 363 CZ ARG A 316 0.496 -2.009 -9.049 1.00 0.87 C ATOM 364 NH1 ARG A 316 0.043 -0.790 -8.786 1.00 1.30 N ATOM 365 NH2 ARG A 316 0.278 -2.557 -10.234 1.00 1.11 N ATOM 0 H ARG A 316 1.416 -5.054 -3.562 1.00 0.18 H new ATOM 0 HA ARG A 316 3.896 -3.936 -4.090 1.00 0.18 H new ATOM 0 HB2 ARG A 316 1.094 -2.784 -4.004 1.00 0.22 H new ATOM 0 HB3 ARG A 316 2.472 -1.786 -4.425 1.00 0.22 H new ATOM 0 HG2 ARG A 316 2.990 -3.562 -6.230 1.00 0.32 H new ATOM 0 HG3 ARG A 316 1.377 -4.175 -5.920 1.00 0.32 H new ATOM 0 HD2 ARG A 316 0.484 -1.837 -6.333 1.00 0.39 H new ATOM 0 HD3 ARG A 316 2.102 -1.353 -6.802 1.00 0.39 H new ATOM 0 HE ARG A 316 1.538 -3.604 -8.372 1.00 0.67 H new ATOM 0 HH11 ARG A 316 0.211 -0.370 -7.872 1.00 1.30 H new ATOM 0 HH12 ARG A 316 -0.473 -0.273 -9.498 1.00 1.30 H new ATOM 0 HH21 ARG A 316 0.626 -3.495 -10.434 1.00 1.11 H new ATOM 0 HH22 ARG A 316 -0.238 -2.041 -10.947 1.00 1.11 H new ATOM 379 N ALA A 317 4.601 -2.414 -2.280 1.00 0.12 N ATOM 380 CA ALA A 317 5.051 -1.489 -1.264 1.00 0.11 C ATOM 381 C ALA A 317 5.235 -0.119 -1.895 1.00 0.10 C ATOM 382 O ALA A 317 5.533 -0.011 -3.086 1.00 0.14 O ATOM 383 CB ALA A 317 6.343 -1.971 -0.627 1.00 0.14 C ATOM 0 H ALA A 317 5.319 -2.681 -2.953 1.00 0.12 H new ATOM 0 HA ALA A 317 4.303 -1.426 -0.473 1.00 0.11 H new ATOM 0 HB1 ALA A 317 6.661 -1.259 0.134 1.00 0.14 H new ATOM 0 HB2 ALA A 317 6.180 -2.945 -0.166 1.00 0.14 H new ATOM 0 HB3 ALA A 317 7.116 -2.055 -1.391 1.00 0.14 H new ATOM 389 N PHE A 318 5.015 0.920 -1.121 1.00 0.11 N ATOM 390 CA PHE A 318 5.111 2.271 -1.636 1.00 0.10 C ATOM 391 C PHE A 318 5.947 3.130 -0.708 1.00 0.11 C ATOM 392 O PHE A 318 6.314 2.702 0.381 1.00 0.14 O ATOM 393 CB PHE A 318 3.719 2.895 -1.765 1.00 0.12 C ATOM 394 CG PHE A 318 2.720 2.082 -2.545 1.00 0.13 C ATOM 395 CD1 PHE A 318 2.042 1.029 -1.951 1.00 0.15 C ATOM 396 CD2 PHE A 318 2.483 2.358 -3.880 1.00 0.18 C ATOM 397 CE1 PHE A 318 1.148 0.267 -2.680 1.00 0.19 C ATOM 398 CE2 PHE A 318 1.597 1.598 -4.612 1.00 0.21 C ATOM 399 CZ PHE A 318 0.832 0.611 -3.953 1.00 0.21 C ATOM 0 H PHE A 318 4.768 0.858 -0.133 1.00 0.11 H new ATOM 0 HA PHE A 318 5.582 2.224 -2.618 1.00 0.10 H new ATOM 0 HB2 PHE A 318 3.321 3.067 -0.765 1.00 0.12 H new ATOM 0 HB3 PHE A 318 3.819 3.871 -2.240 1.00 0.12 H new ATOM 0 HD1 PHE A 318 2.214 0.802 -0.909 1.00 0.15 H new ATOM 0 HD2 PHE A 318 2.999 3.180 -4.354 1.00 0.18 H new ATOM 0 HE1 PHE A 318 0.699 -0.607 -2.233 1.00 0.19 H new ATOM 0 HE2 PHE A 318 1.489 1.755 -5.675 1.00 0.21 H new ATOM 0 HZ PHE A 318 0.004 0.135 -4.457 1.00 0.21 H new ATOM 409 N HIS A 319 6.256 4.334 -1.154 1.00 0.11 N ATOM 410 CA HIS A 319 6.874 5.322 -0.294 1.00 0.12 C ATOM 411 C HIS A 319 5.818 6.298 0.183 1.00 0.12 C ATOM 412 O HIS A 319 4.890 6.610 -0.567 1.00 0.13 O ATOM 413 CB HIS A 319 7.987 6.081 -1.021 1.00 0.14 C ATOM 414 CG HIS A 319 9.221 5.266 -1.243 1.00 0.14 C ATOM 415 ND1 HIS A 319 9.599 4.870 -2.500 1.00 0.16 N ATOM 416 CD2 HIS A 319 10.122 4.805 -0.343 1.00 0.17 C ATOM 417 CE1 HIS A 319 10.714 4.182 -2.338 1.00 0.18 C ATOM 418 NE2 HIS A 319 11.070 4.115 -1.050 1.00 0.18 N ATOM 0 H HIS A 319 6.088 4.650 -2.109 1.00 0.11 H new ATOM 0 HA HIS A 319 7.321 4.806 0.556 1.00 0.12 H new ATOM 0 HB2 HIS A 319 7.611 6.426 -1.984 1.00 0.14 H new ATOM 0 HB3 HIS A 319 8.247 6.969 -0.444 1.00 0.14 H new ATOM 0 HD1 HIS A 319 9.118 5.066 -3.378 1.00 0.16 H new ATOM 0 HD2 HIS A 319 10.097 4.953 0.727 1.00 0.17 H new ATOM 0 HE1 HIS A 319 11.270 3.729 -3.145 1.00 0.18 H new ATOM 426 N LEU A 320 5.954 6.781 1.405 1.00 0.14 N ATOM 427 CA LEU A 320 4.932 7.625 2.013 1.00 0.15 C ATOM 428 C LEU A 320 4.594 8.824 1.130 1.00 0.14 C ATOM 429 O LEU A 320 3.437 9.020 0.741 1.00 0.15 O ATOM 430 CB LEU A 320 5.391 8.103 3.386 1.00 0.18 C ATOM 431 CG LEU A 320 5.569 7.004 4.435 1.00 0.22 C ATOM 432 CD1 LEU A 320 5.966 7.612 5.771 1.00 0.27 C ATOM 433 CD2 LEU A 320 4.290 6.195 4.576 1.00 0.23 C ATOM 0 H LEU A 320 6.763 6.605 2.000 1.00 0.14 H new ATOM 0 HA LEU A 320 4.029 7.024 2.122 1.00 0.15 H new ATOM 0 HB2 LEU A 320 6.338 8.630 3.271 1.00 0.18 H new ATOM 0 HB3 LEU A 320 4.667 8.827 3.761 1.00 0.18 H new ATOM 0 HG LEU A 320 6.365 6.335 4.109 1.00 0.22 H new ATOM 0 HD11 LEU A 320 6.090 6.819 6.509 1.00 0.27 H new ATOM 0 HD12 LEU A 320 6.905 8.154 5.659 1.00 0.27 H new ATOM 0 HD13 LEU A 320 5.188 8.299 6.103 1.00 0.27 H new ATOM 0 HD21 LEU A 320 4.432 5.417 5.326 1.00 0.23 H new ATOM 0 HD22 LEU A 320 3.476 6.852 4.884 1.00 0.23 H new ATOM 0 HD23 LEU A 320 4.043 5.736 3.619 1.00 0.23 H new ATOM 445 N ALA A 321 5.620 9.588 0.783 1.00 0.15 N ATOM 446 CA ALA A 321 5.454 10.817 0.019 1.00 0.16 C ATOM 447 C ALA A 321 5.107 10.543 -1.445 1.00 0.16 C ATOM 448 O ALA A 321 4.577 11.411 -2.136 1.00 0.20 O ATOM 449 CB ALA A 321 6.724 11.648 0.109 1.00 0.19 C ATOM 0 H ALA A 321 6.588 9.375 1.022 1.00 0.15 H new ATOM 0 HA ALA A 321 4.619 11.368 0.451 1.00 0.16 H new ATOM 0 HB1 ALA A 321 6.599 12.567 -0.463 1.00 0.19 H new ATOM 0 HB2 ALA A 321 6.925 11.894 1.152 1.00 0.19 H new ATOM 0 HB3 ALA A 321 7.560 11.079 -0.297 1.00 0.19 H new ATOM 455 N CYS A 322 5.415 9.342 -1.915 1.00 0.15 N ATOM 456 CA CYS A 322 5.171 8.984 -3.309 1.00 0.16 C ATOM 457 C CYS A 322 3.706 8.641 -3.551 1.00 0.14 C ATOM 458 O CYS A 322 3.208 8.770 -4.671 1.00 0.18 O ATOM 459 CB CYS A 322 6.066 7.818 -3.729 1.00 0.17 C ATOM 460 SG CYS A 322 7.849 8.180 -3.626 1.00 0.21 S ATOM 0 H CYS A 322 5.833 8.599 -1.355 1.00 0.15 H new ATOM 0 HA CYS A 322 5.415 9.853 -3.919 1.00 0.16 H new ATOM 0 HB2 CYS A 322 5.843 6.957 -3.099 1.00 0.17 H new ATOM 0 HB3 CYS A 322 5.821 7.536 -4.753 1.00 0.17 H new ATOM 0 HG CYS A 322 8.496 7.413 -4.453 1.00 0.21 H new ATOM 465 N LEU A 323 3.020 8.205 -2.502 1.00 0.13 N ATOM 466 CA LEU A 323 1.600 7.882 -2.592 1.00 0.15 C ATOM 467 C LEU A 323 0.761 9.119 -2.884 1.00 0.19 C ATOM 468 O LEU A 323 1.208 10.249 -2.689 1.00 0.20 O ATOM 469 CB LEU A 323 1.130 7.239 -1.290 1.00 0.15 C ATOM 470 CG LEU A 323 1.519 5.774 -1.121 1.00 0.15 C ATOM 471 CD1 LEU A 323 1.318 5.335 0.317 1.00 0.19 C ATOM 472 CD2 LEU A 323 0.698 4.905 -2.062 1.00 0.20 C ATOM 0 H LEU A 323 3.425 8.066 -1.576 1.00 0.13 H new ATOM 0 HA LEU A 323 1.469 7.183 -3.418 1.00 0.15 H new ATOM 0 HB2 LEU A 323 1.537 7.807 -0.453 1.00 0.15 H new ATOM 0 HB3 LEU A 323 0.045 7.321 -1.232 1.00 0.15 H new ATOM 0 HG LEU A 323 2.574 5.660 -1.370 1.00 0.15 H new ATOM 0 HD11 LEU A 323 1.600 4.287 0.420 1.00 0.19 H new ATOM 0 HD12 LEU A 323 1.939 5.945 0.974 1.00 0.19 H new ATOM 0 HD13 LEU A 323 0.270 5.457 0.592 1.00 0.19 H new ATOM 0 HD21 LEU A 323 0.983 3.861 -1.934 1.00 0.20 H new ATOM 0 HD22 LEU A 323 -0.361 5.023 -1.835 1.00 0.20 H new ATOM 0 HD23 LEU A 323 0.884 5.208 -3.092 1.00 0.20 H new ATOM 484 N SER A 324 -0.446 8.900 -3.378 1.00 0.24 N ATOM 485 CA SER A 324 -1.386 9.980 -3.593 1.00 0.30 C ATOM 486 C SER A 324 -2.788 9.539 -3.175 1.00 0.33 C ATOM 487 O SER A 324 -3.387 8.674 -3.817 1.00 0.38 O ATOM 488 CB SER A 324 -1.372 10.403 -5.060 1.00 0.39 C ATOM 489 OG SER A 324 -2.156 11.565 -5.276 1.00 0.93 O ATOM 0 H SER A 324 -0.796 7.978 -3.638 1.00 0.24 H new ATOM 0 HA SER A 324 -1.093 10.836 -2.984 1.00 0.30 H new ATOM 0 HB2 SER A 324 -0.346 10.592 -5.375 1.00 0.39 H new ATOM 0 HB3 SER A 324 -1.750 9.588 -5.678 1.00 0.39 H new ATOM 0 HG SER A 324 -2.124 11.810 -6.224 1.00 0.93 H new ATOM 495 N PRO A 325 -3.325 10.109 -2.085 1.00 0.33 N ATOM 496 CA PRO A 325 -2.632 11.111 -1.264 1.00 0.30 C ATOM 497 C PRO A 325 -1.497 10.501 -0.442 1.00 0.26 C ATOM 498 O PRO A 325 -1.589 9.361 0.015 1.00 0.31 O ATOM 499 CB PRO A 325 -3.734 11.649 -0.334 1.00 0.35 C ATOM 500 CG PRO A 325 -5.017 11.114 -0.878 1.00 0.61 C ATOM 501 CD PRO A 325 -4.664 9.827 -1.561 1.00 0.40 C ATOM 0 HA PRO A 325 -2.164 11.881 -1.878 1.00 0.30 H new ATOM 0 HB2 PRO A 325 -3.576 11.319 0.693 1.00 0.35 H new ATOM 0 HB3 PRO A 325 -3.738 12.739 -0.321 1.00 0.35 H new ATOM 0 HG2 PRO A 325 -5.741 10.948 -0.080 1.00 0.61 H new ATOM 0 HG3 PRO A 325 -5.469 11.817 -1.578 1.00 0.61 H new ATOM 0 HD2 PRO A 325 -4.661 8.986 -0.867 1.00 0.40 H new ATOM 0 HD3 PRO A 325 -5.368 9.582 -2.356 1.00 0.40 H new ATOM 509 N PRO A 326 -0.407 11.259 -0.259 1.00 0.22 N ATOM 510 CA PRO A 326 0.773 10.793 0.466 1.00 0.20 C ATOM 511 C PRO A 326 0.498 10.600 1.951 1.00 0.21 C ATOM 512 O PRO A 326 -0.175 11.418 2.584 1.00 0.28 O ATOM 513 CB PRO A 326 1.810 11.907 0.263 1.00 0.20 C ATOM 514 CG PRO A 326 1.240 12.821 -0.772 1.00 0.42 C ATOM 515 CD PRO A 326 -0.247 12.634 -0.743 1.00 0.27 C ATOM 0 HA PRO A 326 1.104 9.822 0.099 1.00 0.20 H new ATOM 0 HB2 PRO A 326 1.995 12.441 1.195 1.00 0.20 H new ATOM 0 HB3 PRO A 326 2.765 11.495 -0.064 1.00 0.20 H new ATOM 0 HG2 PRO A 326 1.504 13.857 -0.560 1.00 0.42 H new ATOM 0 HG3 PRO A 326 1.640 12.586 -1.758 1.00 0.42 H new ATOM 0 HD2 PRO A 326 -0.729 13.352 -0.080 1.00 0.27 H new ATOM 0 HD3 PRO A 326 -0.688 12.766 -1.731 1.00 0.27 H new ATOM 523 N LEU A 327 1.016 9.517 2.503 1.00 0.23 N ATOM 524 CA LEU A 327 0.885 9.245 3.923 1.00 0.25 C ATOM 525 C LEU A 327 1.996 9.947 4.686 1.00 0.25 C ATOM 526 O LEU A 327 3.168 9.817 4.352 1.00 0.32 O ATOM 527 CB LEU A 327 0.932 7.735 4.200 1.00 0.29 C ATOM 528 CG LEU A 327 -0.396 6.977 4.049 1.00 0.35 C ATOM 529 CD1 LEU A 327 -1.426 7.503 5.036 1.00 1.03 C ATOM 530 CD2 LEU A 327 -0.925 7.068 2.624 1.00 0.81 C ATOM 0 H LEU A 327 1.535 8.808 1.985 1.00 0.23 H new ATOM 0 HA LEU A 327 -0.081 9.623 4.258 1.00 0.25 H new ATOM 0 HB2 LEU A 327 1.662 7.285 3.527 1.00 0.29 H new ATOM 0 HB3 LEU A 327 1.299 7.584 5.215 1.00 0.29 H new ATOM 0 HG LEU A 327 -0.208 5.926 4.269 1.00 0.35 H new ATOM 0 HD11 LEU A 327 -2.360 6.954 4.914 1.00 1.03 H new ATOM 0 HD12 LEU A 327 -1.057 7.370 6.053 1.00 1.03 H new ATOM 0 HD13 LEU A 327 -1.601 8.563 4.849 1.00 1.03 H new ATOM 0 HD21 LEU A 327 -1.865 6.522 2.549 1.00 0.81 H new ATOM 0 HD22 LEU A 327 -1.091 8.113 2.363 1.00 0.81 H new ATOM 0 HD23 LEU A 327 -0.198 6.634 1.938 1.00 0.81 H new ATOM 542 N ARG A 328 1.621 10.707 5.699 1.00 0.25 N ATOM 543 CA ARG A 328 2.590 11.427 6.515 1.00 0.29 C ATOM 544 C ARG A 328 3.134 10.525 7.614 1.00 0.28 C ATOM 545 O ARG A 328 4.183 10.791 8.202 1.00 0.34 O ATOM 546 CB ARG A 328 1.922 12.641 7.155 1.00 0.38 C ATOM 547 CG ARG A 328 0.864 12.261 8.177 1.00 0.50 C ATOM 548 CD ARG A 328 0.320 13.471 8.910 1.00 0.93 C ATOM 549 NE ARG A 328 -0.516 13.072 10.042 1.00 1.56 N ATOM 550 CZ ARG A 328 -1.195 13.920 10.806 1.00 2.11 C ATOM 551 NH1 ARG A 328 -1.213 15.217 10.519 1.00 2.14 N ATOM 552 NH2 ARG A 328 -1.879 13.460 11.847 1.00 3.15 N ATOM 0 H ARG A 328 0.650 10.844 5.979 1.00 0.25 H new ATOM 0 HA ARG A 328 3.411 11.748 5.874 1.00 0.29 H new ATOM 0 HB2 ARG A 328 2.682 13.256 7.637 1.00 0.38 H new ATOM 0 HB3 ARG A 328 1.465 13.251 6.376 1.00 0.38 H new ATOM 0 HG2 ARG A 328 0.046 11.743 7.676 1.00 0.50 H new ATOM 0 HG3 ARG A 328 1.290 11.563 8.897 1.00 0.50 H new ATOM 0 HD2 ARG A 328 1.147 14.087 9.264 1.00 0.93 H new ATOM 0 HD3 ARG A 328 -0.263 14.084 8.223 1.00 0.93 H new ATOM 0 HE ARG A 328 -0.582 12.077 10.259 1.00 1.56 H new ATOM 0 HH11 ARG A 328 -0.703 15.567 9.708 1.00 2.14 H new ATOM 0 HH12 ARG A 328 -1.737 15.863 11.110 1.00 2.14 H new ATOM 0 HH21 ARG A 328 -1.881 12.461 12.055 1.00 3.15 H new ATOM 0 HH22 ARG A 328 -2.403 14.105 12.438 1.00 3.15 H new ATOM 566 N GLU A 329 2.402 9.461 7.877 1.00 0.26 N ATOM 567 CA GLU A 329 2.684 8.585 9.000 1.00 0.30 C ATOM 568 C GLU A 329 2.443 7.134 8.615 1.00 0.22 C ATOM 569 O GLU A 329 1.724 6.851 7.654 1.00 0.27 O ATOM 570 CB GLU A 329 1.773 8.964 10.168 1.00 0.47 C ATOM 571 CG GLU A 329 0.297 8.798 9.843 1.00 0.71 C ATOM 572 CD GLU A 329 -0.617 9.373 10.900 1.00 1.11 C ATOM 573 OE1 GLU A 329 -0.924 8.658 11.875 1.00 1.23 O ATOM 574 OE2 GLU A 329 -1.008 10.550 10.782 1.00 1.57 O ATOM 0 H GLU A 329 1.596 9.178 7.320 1.00 0.26 H new ATOM 0 HA GLU A 329 3.729 8.699 9.289 1.00 0.30 H new ATOM 0 HB2 GLU A 329 2.022 8.347 11.032 1.00 0.47 H new ATOM 0 HB3 GLU A 329 1.964 9.999 10.450 1.00 0.47 H new ATOM 0 HG2 GLU A 329 0.086 9.281 8.889 1.00 0.71 H new ATOM 0 HG3 GLU A 329 0.076 7.738 9.720 1.00 0.71 H new ATOM 581 N ILE A 330 3.058 6.225 9.353 1.00 0.21 N ATOM 582 CA ILE A 330 2.803 4.806 9.184 1.00 0.19 C ATOM 583 C ILE A 330 1.536 4.410 9.932 1.00 0.20 C ATOM 584 O ILE A 330 1.477 4.482 11.161 1.00 0.27 O ATOM 585 CB ILE A 330 3.996 3.954 9.670 1.00 0.25 C ATOM 586 CG1 ILE A 330 5.214 4.201 8.774 1.00 0.28 C ATOM 587 CG2 ILE A 330 3.633 2.475 9.693 1.00 0.26 C ATOM 588 CD1 ILE A 330 4.948 3.938 7.306 1.00 0.26 C ATOM 0 H ILE A 330 3.740 6.447 10.078 1.00 0.21 H new ATOM 0 HA ILE A 330 2.668 4.614 8.119 1.00 0.19 H new ATOM 0 HB ILE A 330 4.245 4.251 10.689 1.00 0.25 H new ATOM 0 HG12 ILE A 330 5.542 5.233 8.896 1.00 0.28 H new ATOM 0 HG13 ILE A 330 6.034 3.565 9.106 1.00 0.28 H new ATOM 0 HG21 ILE A 330 4.489 1.896 10.039 1.00 0.26 H new ATOM 0 HG22 ILE A 330 2.792 2.317 10.368 1.00 0.26 H new ATOM 0 HG23 ILE A 330 3.358 2.152 8.689 1.00 0.26 H new ATOM 0 HD11 ILE A 330 5.854 4.133 6.731 1.00 0.26 H new ATOM 0 HD12 ILE A 330 4.650 2.898 7.171 1.00 0.26 H new ATOM 0 HD13 ILE A 330 4.149 4.593 6.958 1.00 0.26 H new ATOM 600 N PRO A 331 0.500 4.006 9.182 1.00 0.19 N ATOM 601 CA PRO A 331 -0.784 3.614 9.752 1.00 0.23 C ATOM 602 C PRO A 331 -0.672 2.381 10.640 1.00 0.24 C ATOM 603 O PRO A 331 -0.074 1.370 10.255 1.00 0.29 O ATOM 604 CB PRO A 331 -1.682 3.311 8.550 1.00 0.29 C ATOM 605 CG PRO A 331 -0.861 3.501 7.316 1.00 0.27 C ATOM 606 CD PRO A 331 0.529 3.916 7.718 1.00 0.19 C ATOM 0 HA PRO A 331 -1.178 4.406 10.389 1.00 0.23 H new ATOM 0 HB2 PRO A 331 -2.063 2.291 8.604 1.00 0.29 H new ATOM 0 HB3 PRO A 331 -2.547 3.974 8.541 1.00 0.29 H new ATOM 0 HG2 PRO A 331 -0.827 2.577 6.739 1.00 0.27 H new ATOM 0 HG3 PRO A 331 -1.311 4.260 6.676 1.00 0.27 H new ATOM 0 HD2 PRO A 331 1.269 3.188 7.384 1.00 0.19 H new ATOM 0 HD3 PRO A 331 0.798 4.873 7.271 1.00 0.19 H new ATOM 614 N SER A 332 -1.278 2.457 11.814 1.00 0.34 N ATOM 615 CA SER A 332 -1.198 1.382 12.788 1.00 0.45 C ATOM 616 C SER A 332 -2.352 0.402 12.576 1.00 0.37 C ATOM 617 O SER A 332 -3.200 0.204 13.448 1.00 0.60 O ATOM 618 CB SER A 332 -1.211 1.962 14.206 1.00 0.67 C ATOM 619 OG SER A 332 -0.909 0.978 15.183 1.00 1.66 O ATOM 0 H SER A 332 -1.834 3.257 12.116 1.00 0.34 H new ATOM 0 HA SER A 332 -0.264 0.837 12.655 1.00 0.45 H new ATOM 0 HB2 SER A 332 -0.487 2.774 14.273 1.00 0.67 H new ATOM 0 HB3 SER A 332 -2.191 2.391 14.414 1.00 0.67 H new ATOM 0 HG SER A 332 -0.925 1.386 16.074 1.00 1.66 H new ATOM 625 N GLY A 333 -2.391 -0.178 11.386 1.00 0.41 N ATOM 626 CA GLY A 333 -3.395 -1.163 11.056 1.00 0.34 C ATOM 627 C GLY A 333 -3.236 -1.652 9.639 1.00 0.36 C ATOM 628 O GLY A 333 -2.220 -1.375 8.994 1.00 0.46 O ATOM 0 H GLY A 333 -1.733 0.022 10.633 1.00 0.41 H new ATOM 0 HA2 GLY A 333 -3.322 -2.005 11.744 1.00 0.34 H new ATOM 0 HA3 GLY A 333 -4.388 -0.731 11.185 1.00 0.34 H new ATOM 632 N THR A 334 -4.230 -2.369 9.154 1.00 0.33 N ATOM 633 CA THR A 334 -4.218 -2.877 7.792 1.00 0.34 C ATOM 634 C THR A 334 -4.296 -1.734 6.785 1.00 0.29 C ATOM 635 O THR A 334 -5.285 -1.001 6.731 1.00 0.35 O ATOM 636 CB THR A 334 -5.384 -3.858 7.571 1.00 0.41 C ATOM 637 OG1 THR A 334 -6.505 -3.469 8.380 1.00 0.58 O ATOM 638 CG2 THR A 334 -4.966 -5.279 7.915 1.00 0.48 C ATOM 0 H THR A 334 -5.064 -2.616 9.686 1.00 0.33 H new ATOM 0 HA THR A 334 -3.279 -3.408 7.639 1.00 0.34 H new ATOM 0 HB THR A 334 -5.668 -3.828 6.519 1.00 0.41 H new ATOM 0 HG1 THR A 334 -6.674 -2.511 8.265 1.00 0.58 H new ATOM 0 HG21 THR A 334 -5.805 -5.955 7.751 1.00 0.48 H new ATOM 0 HG22 THR A 334 -4.131 -5.577 7.280 1.00 0.48 H new ATOM 0 HG23 THR A 334 -4.661 -5.326 8.960 1.00 0.48 H new ATOM 646 N TRP A 335 -3.236 -1.565 6.007 1.00 0.23 N ATOM 647 CA TRP A 335 -3.189 -0.501 5.021 1.00 0.20 C ATOM 648 C TRP A 335 -3.594 -1.038 3.653 1.00 0.17 C ATOM 649 O TRP A 335 -3.324 -2.195 3.327 1.00 0.18 O ATOM 650 CB TRP A 335 -1.791 0.125 4.957 1.00 0.21 C ATOM 651 CG TRP A 335 -1.716 1.276 4.001 1.00 0.20 C ATOM 652 CD1 TRP A 335 -2.105 2.563 4.236 1.00 0.23 C ATOM 653 CD2 TRP A 335 -1.243 1.240 2.652 1.00 0.20 C ATOM 654 NE1 TRP A 335 -1.911 3.326 3.112 1.00 0.24 N ATOM 655 CE2 TRP A 335 -1.379 2.537 2.127 1.00 0.23 C ATOM 656 CE3 TRP A 335 -0.715 0.238 1.837 1.00 0.21 C ATOM 657 CZ2 TRP A 335 -1.014 2.853 0.824 1.00 0.27 C ATOM 658 CZ3 TRP A 335 -0.350 0.555 0.546 1.00 0.26 C ATOM 659 CH2 TRP A 335 -0.501 1.853 0.051 1.00 0.29 C ATOM 0 H TRP A 335 -2.401 -2.150 6.041 1.00 0.23 H new ATOM 0 HA TRP A 335 -3.893 0.276 5.319 1.00 0.20 H new ATOM 0 HB2 TRP A 335 -1.504 0.465 5.952 1.00 0.21 H new ATOM 0 HB3 TRP A 335 -1.070 -0.636 4.660 1.00 0.21 H new ATOM 0 HD1 TRP A 335 -2.507 2.928 5.170 1.00 0.23 H new ATOM 0 HE1 TRP A 335 -2.128 4.319 3.024 1.00 0.24 H new ATOM 0 HE3 TRP A 335 -0.594 -0.768 2.211 1.00 0.21 H new ATOM 0 HZ2 TRP A 335 -1.132 3.854 0.437 1.00 0.27 H new ATOM 0 HZ3 TRP A 335 0.060 -0.213 -0.094 1.00 0.26 H new ATOM 0 HH2 TRP A 335 -0.205 2.069 -0.965 1.00 0.29 H new ATOM 670 N ARG A 336 -4.236 -0.191 2.859 1.00 0.18 N ATOM 671 CA ARG A 336 -4.737 -0.583 1.554 1.00 0.19 C ATOM 672 C ARG A 336 -4.201 0.338 0.460 1.00 0.21 C ATOM 673 O ARG A 336 -4.200 1.558 0.609 1.00 0.27 O ATOM 674 CB ARG A 336 -6.263 -0.542 1.553 1.00 0.28 C ATOM 675 CG ARG A 336 -6.908 -1.661 2.346 1.00 0.43 C ATOM 676 CD ARG A 336 -8.416 -1.495 2.398 1.00 0.63 C ATOM 677 NE ARG A 336 -9.066 -2.611 3.078 1.00 1.09 N ATOM 678 CZ ARG A 336 -10.279 -2.546 3.625 1.00 1.55 C ATOM 679 NH1 ARG A 336 -10.947 -1.398 3.635 1.00 1.85 N ATOM 680 NH2 ARG A 336 -10.818 -3.625 4.174 1.00 1.99 N ATOM 0 H ARG A 336 -4.422 0.782 3.102 1.00 0.18 H new ATOM 0 HA ARG A 336 -4.395 -1.597 1.349 1.00 0.19 H new ATOM 0 HB2 ARG A 336 -6.591 0.414 1.960 1.00 0.28 H new ATOM 0 HB3 ARG A 336 -6.617 -0.589 0.523 1.00 0.28 H new ATOM 0 HG2 ARG A 336 -6.660 -2.621 1.894 1.00 0.43 H new ATOM 0 HG3 ARG A 336 -6.505 -1.672 3.359 1.00 0.43 H new ATOM 0 HD2 ARG A 336 -8.661 -0.565 2.912 1.00 0.63 H new ATOM 0 HD3 ARG A 336 -8.807 -1.411 1.384 1.00 0.63 H new ATOM 0 HE ARG A 336 -8.561 -3.495 3.138 1.00 1.09 H new ATOM 0 HH11 ARG A 336 -10.531 -0.563 3.223 1.00 1.85 H new ATOM 0 HH12 ARG A 336 -11.876 -1.352 4.055 1.00 1.85 H new ATOM 0 HH21 ARG A 336 -10.304 -4.506 4.178 1.00 1.99 H new ATOM 0 HH22 ARG A 336 -11.747 -3.574 4.593 1.00 1.99 H new ATOM 694 N CYS A 337 -3.742 -0.257 -0.634 1.00 0.24 N ATOM 695 CA CYS A 337 -3.263 0.502 -1.783 1.00 0.32 C ATOM 696 C CYS A 337 -4.447 1.011 -2.602 1.00 0.40 C ATOM 697 O CYS A 337 -5.597 0.668 -2.304 1.00 0.37 O ATOM 698 CB CYS A 337 -2.357 -0.371 -2.654 1.00 0.37 C ATOM 699 SG CYS A 337 -3.167 -1.870 -3.299 1.00 0.63 S ATOM 0 H CYS A 337 -3.691 -1.269 -0.750 1.00 0.24 H new ATOM 0 HA CYS A 337 -2.687 1.355 -1.426 1.00 0.32 H new ATOM 0 HB2 CYS A 337 -1.995 0.223 -3.493 1.00 0.37 H new ATOM 0 HB3 CYS A 337 -1.484 -0.665 -2.071 1.00 0.37 H new ATOM 0 HG CYS A 337 -3.352 -2.715 -2.329 1.00 0.63 H new ATOM 704 N SER A 338 -4.171 1.806 -3.627 1.00 0.53 N ATOM 705 CA SER A 338 -5.215 2.402 -4.454 1.00 0.63 C ATOM 706 C SER A 338 -6.203 1.351 -4.974 1.00 0.62 C ATOM 707 O SER A 338 -7.416 1.573 -4.961 1.00 0.63 O ATOM 708 CB SER A 338 -4.573 3.150 -5.619 1.00 0.81 C ATOM 709 OG SER A 338 -3.612 4.083 -5.150 1.00 1.47 O ATOM 0 H SER A 338 -3.223 2.056 -3.909 1.00 0.53 H new ATOM 0 HA SER A 338 -5.782 3.098 -3.836 1.00 0.63 H new ATOM 0 HB2 SER A 338 -4.097 2.440 -6.295 1.00 0.81 H new ATOM 0 HB3 SER A 338 -5.342 3.669 -6.191 1.00 0.81 H new ATOM 0 HG SER A 338 -3.211 4.551 -5.912 1.00 1.47 H new ATOM 715 N SER A 339 -5.679 0.206 -5.409 1.00 0.64 N ATOM 716 CA SER A 339 -6.500 -0.874 -5.952 1.00 0.69 C ATOM 717 C SER A 339 -7.585 -1.309 -4.962 1.00 0.59 C ATOM 718 O SER A 339 -8.761 -1.414 -5.319 1.00 0.63 O ATOM 719 CB SER A 339 -5.606 -2.061 -6.300 1.00 0.79 C ATOM 720 OG SER A 339 -4.458 -1.625 -7.007 1.00 1.67 O ATOM 0 H SER A 339 -4.680 0.002 -5.395 1.00 0.64 H new ATOM 0 HA SER A 339 -6.999 -0.508 -6.849 1.00 0.69 H new ATOM 0 HB2 SER A 339 -5.305 -2.577 -5.388 1.00 0.79 H new ATOM 0 HB3 SER A 339 -6.162 -2.778 -6.904 1.00 0.79 H new ATOM 0 HG SER A 339 -3.893 -2.397 -7.222 1.00 1.67 H new ATOM 726 N CYS A 340 -7.182 -1.552 -3.720 1.00 0.51 N ATOM 727 CA CYS A 340 -8.112 -1.969 -2.675 1.00 0.48 C ATOM 728 C CYS A 340 -9.102 -0.852 -2.359 1.00 0.48 C ATOM 729 O CYS A 340 -10.305 -1.088 -2.239 1.00 0.57 O ATOM 730 CB CYS A 340 -7.345 -2.365 -1.411 1.00 0.45 C ATOM 731 SG CYS A 340 -6.178 -3.745 -1.649 1.00 0.55 S ATOM 0 H CYS A 340 -6.214 -1.467 -3.411 1.00 0.51 H new ATOM 0 HA CYS A 340 -8.669 -2.833 -3.036 1.00 0.48 H new ATOM 0 HB2 CYS A 340 -6.795 -1.497 -1.046 1.00 0.45 H new ATOM 0 HB3 CYS A 340 -8.061 -2.638 -0.636 1.00 0.45 H new ATOM 0 HG CYS A 340 -5.092 -3.517 -0.972 1.00 0.55 H new ATOM 736 N LEU A 341 -8.590 0.374 -2.263 1.00 0.48 N ATOM 737 CA LEU A 341 -9.414 1.533 -1.937 1.00 0.59 C ATOM 738 C LEU A 341 -10.480 1.766 -3.001 1.00 0.69 C ATOM 739 O LEU A 341 -11.586 2.210 -2.702 1.00 0.85 O ATOM 740 CB LEU A 341 -8.541 2.782 -1.805 1.00 0.66 C ATOM 741 CG LEU A 341 -7.485 2.733 -0.699 1.00 0.62 C ATOM 742 CD1 LEU A 341 -6.630 3.992 -0.725 1.00 0.78 C ATOM 743 CD2 LEU A 341 -8.141 2.566 0.663 1.00 0.65 C ATOM 0 H LEU A 341 -7.603 0.589 -2.407 1.00 0.48 H new ATOM 0 HA LEU A 341 -9.910 1.334 -0.987 1.00 0.59 H new ATOM 0 HB2 LEU A 341 -8.038 2.955 -2.756 1.00 0.66 H new ATOM 0 HB3 LEU A 341 -9.189 3.640 -1.627 1.00 0.66 H new ATOM 0 HG LEU A 341 -6.841 1.872 -0.878 1.00 0.62 H new ATOM 0 HD11 LEU A 341 -5.884 3.941 0.068 1.00 0.78 H new ATOM 0 HD12 LEU A 341 -6.129 4.072 -1.690 1.00 0.78 H new ATOM 0 HD13 LEU A 341 -7.264 4.865 -0.572 1.00 0.78 H new ATOM 0 HD21 LEU A 341 -7.373 2.533 1.435 1.00 0.65 H new ATOM 0 HD22 LEU A 341 -8.809 3.407 0.851 1.00 0.65 H new ATOM 0 HD23 LEU A 341 -8.712 1.638 0.680 1.00 0.65 H new ATOM 957 N ALA B 1 0.502 -1.310 8.967 1.00 0.29 N ATOM 958 CA ALA B 1 1.003 -1.299 7.577 1.00 0.21 C ATOM 959 C ALA B 1 2.221 -2.207 7.458 1.00 0.20 C ATOM 960 O ALA B 1 3.001 -2.334 8.399 1.00 0.28 O ATOM 961 CB ALA B 1 1.333 0.123 7.141 1.00 0.21 C ATOM 0 H1 ALA B 1 -0.499 -1.591 8.973 1.00 0.29 H new ATOM 0 H2 ALA B 1 1.055 -1.988 9.530 1.00 0.29 H new ATOM 0 H3 ALA B 1 0.597 -0.359 9.378 1.00 0.29 H new ATOM 0 HA ALA B 1 0.225 -1.678 6.914 1.00 0.21 H new ATOM 0 HB1 ALA B 1 1.701 0.113 6.115 1.00 0.21 H new ATOM 0 HB2 ALA B 1 0.436 0.739 7.199 1.00 0.21 H new ATOM 0 HB3 ALA B 1 2.099 0.536 7.797 1.00 0.21 H new ATOM 969 N ARG B 2 2.374 -2.846 6.302 1.00 0.18 N ATOM 970 CA ARG B 2 3.458 -3.797 6.091 1.00 0.19 C ATOM 971 C ARG B 2 4.736 -3.053 5.710 1.00 0.23 C ATOM 972 O ARG B 2 5.135 -3.025 4.547 1.00 0.61 O ATOM 973 CB ARG B 2 3.062 -4.794 4.998 1.00 0.21 C ATOM 974 CG ARG B 2 3.912 -6.050 4.962 1.00 0.24 C ATOM 975 CD ARG B 2 3.436 -7.023 3.894 1.00 0.33 C ATOM 976 NE ARG B 2 1.974 -7.097 3.792 1.00 0.32 N ATOM 977 CZ ARG B 2 1.180 -7.718 4.673 1.00 0.44 C ATOM 978 NH1 ARG B 2 1.689 -8.263 5.774 1.00 0.54 N ATOM 979 NH2 ARG B 2 -0.127 -7.789 4.448 1.00 0.69 N ATOM 0 H ARG B 2 1.760 -2.722 5.497 1.00 0.18 H new ATOM 0 HA ARG B 2 3.644 -4.348 7.013 1.00 0.19 H new ATOM 0 HB2 ARG B 2 2.020 -5.079 5.142 1.00 0.21 H new ATOM 0 HB3 ARG B 2 3.126 -4.298 4.029 1.00 0.21 H new ATOM 0 HG2 ARG B 2 4.951 -5.781 4.771 1.00 0.24 H new ATOM 0 HG3 ARG B 2 3.883 -6.537 5.937 1.00 0.24 H new ATOM 0 HD2 ARG B 2 3.847 -6.724 2.930 1.00 0.33 H new ATOM 0 HD3 ARG B 2 3.829 -8.015 4.114 1.00 0.33 H new ATOM 0 HE ARG B 2 1.531 -6.643 2.993 1.00 0.32 H new ATOM 0 HH11 ARG B 2 2.692 -8.210 5.953 1.00 0.54 H new ATOM 0 HH12 ARG B 2 1.077 -8.734 6.440 1.00 0.54 H new ATOM 0 HH21 ARG B 2 -0.523 -7.371 3.606 1.00 0.69 H new ATOM 0 HH22 ARG B 2 -0.735 -8.261 5.117 1.00 0.69 H new ATOM 993 N THR B 3 5.366 -2.443 6.698 1.00 0.29 N ATOM 994 CA THR B 3 6.507 -1.572 6.463 1.00 0.30 C ATOM 995 C THR B 3 7.788 -2.346 6.176 1.00 0.31 C ATOM 996 O THR B 3 7.991 -3.456 6.675 1.00 0.38 O ATOM 997 CB THR B 3 6.732 -0.635 7.660 1.00 0.33 C ATOM 998 OG1 THR B 3 6.649 -1.375 8.887 1.00 0.95 O ATOM 999 CG2 THR B 3 5.705 0.482 7.660 1.00 0.70 C ATOM 0 H THR B 3 5.105 -2.535 7.680 1.00 0.29 H new ATOM 0 HA THR B 3 6.268 -0.986 5.576 1.00 0.30 H new ATOM 0 HB THR B 3 7.726 -0.196 7.574 1.00 0.33 H new ATOM 0 HG1 THR B 3 6.795 -0.770 9.644 1.00 0.95 H new ATOM 0 HG21 THR B 3 5.879 1.136 8.514 1.00 0.70 H new ATOM 0 HG22 THR B 3 5.793 1.057 6.738 1.00 0.70 H new ATOM 0 HG23 THR B 3 4.704 0.056 7.727 1.00 0.70 H new ATOM 1007 N LYS B 4 8.638 -1.745 5.357 1.00 0.28 N ATOM 1008 CA LYS B 4 9.933 -2.309 5.011 1.00 0.30 C ATOM 1009 C LYS B 4 10.997 -1.225 5.117 1.00 0.34 C ATOM 1010 O LYS B 4 10.694 -0.041 4.974 1.00 0.37 O ATOM 1011 CB LYS B 4 9.921 -2.871 3.583 1.00 0.30 C ATOM 1012 CG LYS B 4 8.852 -3.926 3.339 1.00 0.34 C ATOM 1013 CD LYS B 4 8.808 -4.352 1.878 1.00 0.40 C ATOM 1014 CE LYS B 4 10.085 -5.054 1.444 1.00 0.54 C ATOM 1015 NZ LYS B 4 10.232 -6.402 2.059 1.00 0.75 N ATOM 0 H LYS B 4 8.447 -0.847 4.912 1.00 0.28 H new ATOM 0 HA LYS B 4 10.154 -3.123 5.702 1.00 0.30 H new ATOM 0 HB2 LYS B 4 9.772 -2.050 2.882 1.00 0.30 H new ATOM 0 HB3 LYS B 4 10.898 -3.302 3.366 1.00 0.30 H new ATOM 0 HG2 LYS B 4 9.048 -4.796 3.966 1.00 0.34 H new ATOM 0 HG3 LYS B 4 7.879 -3.534 3.634 1.00 0.34 H new ATOM 0 HD2 LYS B 4 7.959 -5.017 1.721 1.00 0.40 H new ATOM 0 HD3 LYS B 4 8.647 -3.475 1.251 1.00 0.40 H new ATOM 0 HE2 LYS B 4 10.092 -5.151 0.358 1.00 0.54 H new ATOM 0 HE3 LYS B 4 10.944 -4.439 1.714 1.00 0.54 H new ATOM 0 HZ1 LYS B 4 11.100 -6.852 1.705 1.00 0.75 H new ATOM 0 HZ2 LYS B 4 10.287 -6.308 3.093 1.00 0.75 H new ATOM 0 HZ3 LYS B 4 9.411 -6.989 1.809 1.00 0.75 H new