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 13:sc= 1.47 USER MOD Set 1.2: A 314 CYS SG : rot 91:sc= 0.471 USER MOD Set 1.3: A 337 CYS SG : rot -75:sc= 0.109 USER MOD Set 1.4: A 340 CYS SG : rot 130:sc= 1.77 USER MOD Set 2.1: A 302 CYS SG : rot -116:sc= 0.444 USER MOD Set 2.2: A 319 HIS : no HD1:sc= -0.631! C(o=-2!,f=-8.6!) USER MOD Set 2.3: A 322 CYS SG : rot 145:sc= -1.8! USER MOD Set 3.1: A 295 ASN : amide:sc= -0.78 K(o=-0.13,f=-9.9!) USER MOD Set 3.2: B 4 LYS NZ :NH3+ 173:sc= 0.65! (180deg=-0.0594!) USER MOD Single : A 299 CYS SG : rot -179:sc= -5.16! USER MOD Single : A 310 CYS SG : rot 62:sc= -4.63! USER MOD Single : A 324 SER OG : rot 44:sc= 0.0503 USER MOD Single : A 332 SER OG : rot 180:sc= 0 USER MOD Single : A 334 THR OG1 : rot 45:sc= 0.043 USER MOD Single : A 338 SER OG : rot 180:sc= 0.00312 USER MOD Single : A 339 SER OG : rot 180:sc= 0 USER MOD Single : B 1 ALA N :NH3+ -112:sc= 1.39 (180deg=-0.245) USER MOD Single : B 3 THR OG1 : rot 180:sc= 0.0431 USER MOD ----------------------------------------------------------------- ATOM 86 N ASN A 295 6.160 -9.172 -0.052 1.00 0.40 N ATOM 87 CA ASN A 295 6.155 -7.723 -0.164 1.00 0.28 C ATOM 88 C ASN A 295 7.256 -7.277 -1.113 1.00 0.27 C ATOM 89 O ASN A 295 8.388 -7.762 -1.039 1.00 0.33 O ATOM 90 CB ASN A 295 6.347 -7.080 1.212 1.00 0.26 C ATOM 91 CG ASN A 295 7.190 -7.921 2.159 1.00 0.37 C ATOM 92 OD1 ASN A 295 8.412 -7.801 2.195 1.00 1.07 O ATOM 93 ND2 ASN A 295 6.543 -8.774 2.936 1.00 1.25 N ATOM 0 HA ASN A 295 5.192 -7.403 -0.561 1.00 0.28 H new ATOM 0 HB2 ASN A 295 6.818 -6.105 1.087 1.00 0.26 H new ATOM 0 HB3 ASN A 295 5.370 -6.907 1.663 1.00 0.26 H new ATOM 0 HD21 ASN A 295 7.060 -9.359 3.592 1.00 1.25 H new ATOM 0 HD22 ASN A 295 5.527 -8.847 2.879 1.00 1.25 H new ATOM 100 N GLU A 296 6.920 -6.364 -2.008 1.00 0.26 N ATOM 101 CA GLU A 296 7.877 -5.848 -2.980 1.00 0.31 C ATOM 102 C GLU A 296 8.933 -4.989 -2.288 1.00 0.23 C ATOM 103 O GLU A 296 8.647 -4.311 -1.302 1.00 0.31 O ATOM 104 CB GLU A 296 7.146 -5.060 -4.074 1.00 0.47 C ATOM 105 CG GLU A 296 6.259 -5.942 -4.949 1.00 0.63 C ATOM 106 CD GLU A 296 5.514 -5.185 -6.035 1.00 0.83 C ATOM 107 OE1 GLU A 296 6.153 -4.434 -6.800 1.00 0.98 O ATOM 108 OE2 GLU A 296 4.287 -5.377 -6.160 1.00 1.11 O ATOM 0 H GLU A 296 5.986 -5.961 -2.084 1.00 0.26 H new ATOM 0 HA GLU A 296 8.389 -6.687 -3.452 1.00 0.31 H new ATOM 0 HB2 GLU A 296 6.535 -4.285 -3.610 1.00 0.47 H new ATOM 0 HB3 GLU A 296 7.879 -4.554 -4.702 1.00 0.47 H new ATOM 0 HG2 GLU A 296 6.875 -6.711 -5.414 1.00 0.63 H new ATOM 0 HG3 GLU A 296 5.535 -6.454 -4.315 1.00 0.63 H new ATOM 115 N ASP A 297 10.167 -5.052 -2.779 1.00 0.22 N ATOM 116 CA ASP A 297 11.274 -4.326 -2.158 1.00 0.20 C ATOM 117 C ASP A 297 11.427 -2.953 -2.774 1.00 0.19 C ATOM 118 O ASP A 297 12.310 -2.183 -2.393 1.00 0.30 O ATOM 119 CB ASP A 297 12.590 -5.080 -2.312 1.00 0.28 C ATOM 120 CG ASP A 297 12.550 -6.460 -1.701 1.00 0.37 C ATOM 121 OD1 ASP A 297 12.497 -6.562 -0.458 1.00 0.45 O ATOM 122 OD2 ASP A 297 12.587 -7.449 -2.458 1.00 0.49 O ATOM 0 H ASP A 297 10.427 -5.596 -3.602 1.00 0.22 H new ATOM 0 HA ASP A 297 11.038 -4.231 -1.098 1.00 0.20 H new ATOM 0 HB2 ASP A 297 12.833 -5.164 -3.371 1.00 0.28 H new ATOM 0 HB3 ASP A 297 13.390 -4.504 -1.846 1.00 0.28 H new ATOM 127 N GLU A 298 10.560 -2.651 -3.720 1.00 0.21 N ATOM 128 CA GLU A 298 10.591 -1.383 -4.407 1.00 0.25 C ATOM 129 C GLU A 298 9.185 -0.837 -4.556 1.00 0.25 C ATOM 130 O GLU A 298 8.237 -1.578 -4.815 1.00 0.40 O ATOM 131 CB GLU A 298 11.276 -1.516 -5.767 1.00 0.42 C ATOM 132 CG GLU A 298 11.048 -2.842 -6.446 1.00 0.89 C ATOM 133 CD GLU A 298 10.663 -2.697 -7.901 1.00 1.81 C ATOM 134 OE1 GLU A 298 11.499 -2.221 -8.691 1.00 2.25 O ATOM 135 OE2 GLU A 298 9.524 -3.061 -8.262 1.00 2.53 O ATOM 0 H GLU A 298 9.818 -3.278 -4.031 1.00 0.21 H new ATOM 0 HA GLU A 298 11.173 -0.679 -3.812 1.00 0.25 H new ATOM 0 HB2 GLU A 298 10.919 -0.720 -6.420 1.00 0.42 H new ATOM 0 HB3 GLU A 298 12.348 -1.366 -5.638 1.00 0.42 H new ATOM 0 HG2 GLU A 298 11.954 -3.443 -6.373 1.00 0.89 H new ATOM 0 HG3 GLU A 298 10.263 -3.384 -5.919 1.00 0.89 H new ATOM 142 N CYS A 299 9.071 0.459 -4.359 1.00 0.18 N ATOM 143 CA CYS A 299 7.794 1.147 -4.400 1.00 0.17 C ATOM 144 C CYS A 299 7.163 1.054 -5.784 1.00 0.18 C ATOM 145 O CYS A 299 7.836 1.220 -6.794 1.00 0.21 O ATOM 146 CB CYS A 299 8.000 2.607 -4.014 1.00 0.17 C ATOM 147 SG CYS A 299 6.519 3.651 -4.188 1.00 0.17 S ATOM 0 H CYS A 299 9.864 1.070 -4.165 1.00 0.18 H new ATOM 0 HA CYS A 299 7.116 0.670 -3.693 1.00 0.17 H new ATOM 0 HB2 CYS A 299 8.341 2.651 -2.980 1.00 0.17 H new ATOM 0 HB3 CYS A 299 8.797 3.023 -4.630 1.00 0.17 H new ATOM 0 HG CYS A 299 6.809 4.874 -3.857 1.00 0.17 H new ATOM 152 N ALA A 300 5.858 0.812 -5.814 1.00 0.21 N ATOM 153 CA ALA A 300 5.116 0.724 -7.067 1.00 0.26 C ATOM 154 C ALA A 300 5.096 2.064 -7.795 1.00 0.26 C ATOM 155 O ALA A 300 4.841 2.127 -8.995 1.00 0.31 O ATOM 156 CB ALA A 300 3.699 0.253 -6.800 1.00 0.31 C ATOM 0 H ALA A 300 5.288 0.672 -4.980 1.00 0.21 H new ATOM 0 HA ALA A 300 5.620 0.001 -7.708 1.00 0.26 H new ATOM 0 HB1 ALA A 300 3.153 0.190 -7.741 1.00 0.31 H new ATOM 0 HB2 ALA A 300 3.725 -0.730 -6.329 1.00 0.31 H new ATOM 0 HB3 ALA A 300 3.200 0.960 -6.137 1.00 0.31 H new ATOM 162 N VAL A 301 5.359 3.133 -7.058 1.00 0.22 N ATOM 163 CA VAL A 301 5.377 4.476 -7.624 1.00 0.23 C ATOM 164 C VAL A 301 6.642 4.712 -8.452 1.00 0.25 C ATOM 165 O VAL A 301 6.569 4.914 -9.661 1.00 0.31 O ATOM 166 CB VAL A 301 5.285 5.557 -6.521 1.00 0.20 C ATOM 167 CG1 VAL A 301 5.459 6.953 -7.102 1.00 0.22 C ATOM 168 CG2 VAL A 301 3.964 5.459 -5.776 1.00 0.22 C ATOM 0 H VAL A 301 5.564 3.097 -6.060 1.00 0.22 H new ATOM 0 HA VAL A 301 4.504 4.555 -8.272 1.00 0.23 H new ATOM 0 HB VAL A 301 6.096 5.377 -5.816 1.00 0.20 H new ATOM 0 HG11 VAL A 301 5.389 7.691 -6.303 1.00 0.22 H new ATOM 0 HG12 VAL A 301 6.435 7.028 -7.582 1.00 0.22 H new ATOM 0 HG13 VAL A 301 4.677 7.141 -7.838 1.00 0.22 H new ATOM 0 HG21 VAL A 301 3.923 6.229 -5.006 1.00 0.22 H new ATOM 0 HG22 VAL A 301 3.140 5.601 -6.476 1.00 0.22 H new ATOM 0 HG23 VAL A 301 3.880 4.476 -5.312 1.00 0.22 H new ATOM 178 N CYS A 302 7.799 4.666 -7.804 1.00 0.25 N ATOM 179 CA CYS A 302 9.045 5.052 -8.460 1.00 0.31 C ATOM 180 C CYS A 302 10.026 3.893 -8.569 1.00 0.29 C ATOM 181 O CYS A 302 11.152 4.067 -9.035 1.00 0.33 O ATOM 182 CB CYS A 302 9.687 6.198 -7.689 1.00 0.34 C ATOM 183 SG CYS A 302 9.940 5.835 -5.922 1.00 0.29 S ATOM 0 H CYS A 302 7.902 4.368 -6.834 1.00 0.25 H new ATOM 0 HA CYS A 302 8.801 5.366 -9.475 1.00 0.31 H new ATOM 0 HB2 CYS A 302 10.648 6.437 -8.144 1.00 0.34 H new ATOM 0 HB3 CYS A 302 9.060 7.085 -7.783 1.00 0.34 H new ATOM 0 HG CYS A 302 9.223 6.648 -5.205 1.00 0.29 H new ATOM 188 N ARG A 303 9.584 2.715 -8.134 1.00 0.27 N ATOM 189 CA ARG A 303 10.391 1.495 -8.192 1.00 0.30 C ATOM 190 C ARG A 303 11.730 1.660 -7.476 1.00 0.26 C ATOM 191 O ARG A 303 12.747 1.118 -7.901 1.00 0.29 O ATOM 192 CB ARG A 303 10.578 1.061 -9.648 1.00 0.41 C ATOM 193 CG ARG A 303 9.257 0.701 -10.311 1.00 0.54 C ATOM 194 CD ARG A 303 8.608 -0.469 -9.590 1.00 0.66 C ATOM 195 NE ARG A 303 7.219 -0.697 -9.985 1.00 1.24 N ATOM 196 CZ ARG A 303 6.439 -1.616 -9.414 1.00 1.48 C ATOM 197 NH1 ARG A 303 6.943 -2.432 -8.494 1.00 1.13 N ATOM 198 NH2 ARG A 303 5.168 -1.737 -9.778 1.00 2.38 N ATOM 0 H ARG A 303 8.657 2.578 -7.731 1.00 0.27 H new ATOM 0 HA ARG A 303 9.855 0.707 -7.662 1.00 0.30 H new ATOM 0 HB2 ARG A 303 11.057 1.865 -10.207 1.00 0.41 H new ATOM 0 HB3 ARG A 303 11.249 0.203 -9.687 1.00 0.41 H new ATOM 0 HG2 ARG A 303 8.589 1.562 -10.297 1.00 0.54 H new ATOM 0 HG3 ARG A 303 9.425 0.445 -11.357 1.00 0.54 H new ATOM 0 HD2 ARG A 303 9.186 -1.372 -9.785 1.00 0.66 H new ATOM 0 HD3 ARG A 303 8.648 -0.291 -8.515 1.00 0.66 H new ATOM 0 HE ARG A 303 6.827 -0.126 -10.734 1.00 1.24 H new ATOM 0 HH11 ARG A 303 7.924 -2.355 -8.226 1.00 1.13 H new ATOM 0 HH12 ARG A 303 6.349 -3.136 -8.056 1.00 1.13 H new ATOM 0 HH21 ARG A 303 4.783 -1.125 -10.498 1.00 2.38 H new ATOM 0 HH22 ARG A 303 4.576 -2.442 -9.338 1.00 2.38 H new ATOM 212 N ASP A 304 11.705 2.402 -6.375 1.00 0.24 N ATOM 213 CA ASP A 304 12.883 2.602 -5.534 1.00 0.27 C ATOM 214 C ASP A 304 12.647 1.916 -4.190 1.00 0.24 C ATOM 215 O ASP A 304 11.529 1.480 -3.910 1.00 0.31 O ATOM 216 CB ASP A 304 13.127 4.099 -5.333 1.00 0.34 C ATOM 217 CG ASP A 304 14.572 4.441 -5.019 1.00 0.77 C ATOM 218 OD1 ASP A 304 15.139 3.822 -4.098 1.00 1.21 O ATOM 219 OD2 ASP A 304 15.145 5.323 -5.683 1.00 1.54 O ATOM 0 H ASP A 304 10.870 2.882 -6.039 1.00 0.24 H new ATOM 0 HA ASP A 304 13.763 2.171 -6.012 1.00 0.27 H new ATOM 0 HB2 ASP A 304 12.823 4.633 -6.234 1.00 0.34 H new ATOM 0 HB3 ASP A 304 12.493 4.457 -4.522 1.00 0.34 H new ATOM 224 N GLY A 305 13.677 1.831 -3.363 1.00 0.27 N ATOM 225 CA GLY A 305 13.559 1.133 -2.098 1.00 0.31 C ATOM 226 C GLY A 305 13.654 2.082 -0.925 1.00 0.35 C ATOM 227 O GLY A 305 13.568 3.293 -1.103 1.00 0.70 O ATOM 0 H GLY A 305 14.596 2.234 -3.545 1.00 0.27 H new ATOM 0 HA2 GLY A 305 12.607 0.604 -2.062 1.00 0.31 H new ATOM 0 HA3 GLY A 305 14.345 0.381 -2.022 1.00 0.31 H new ATOM 231 N GLY A 306 13.830 1.545 0.270 1.00 0.33 N ATOM 232 CA GLY A 306 13.975 2.389 1.440 1.00 0.35 C ATOM 233 C GLY A 306 12.775 2.323 2.361 1.00 0.34 C ATOM 234 O GLY A 306 12.410 1.244 2.835 1.00 0.40 O ATOM 0 H GLY A 306 13.875 0.543 0.453 1.00 0.33 H new ATOM 0 HA2 GLY A 306 14.867 2.090 1.990 1.00 0.35 H new ATOM 0 HA3 GLY A 306 14.128 3.420 1.122 1.00 0.35 H new ATOM 238 N GLU A 307 12.169 3.483 2.605 1.00 0.37 N ATOM 239 CA GLU A 307 11.016 3.596 3.498 1.00 0.42 C ATOM 240 C GLU A 307 9.766 3.043 2.826 1.00 0.33 C ATOM 241 O GLU A 307 9.009 3.789 2.204 1.00 0.39 O ATOM 242 CB GLU A 307 10.774 5.057 3.875 1.00 0.59 C ATOM 243 CG GLU A 307 12.020 5.785 4.330 1.00 0.74 C ATOM 244 CD GLU A 307 12.681 5.145 5.528 1.00 1.17 C ATOM 245 OE1 GLU A 307 12.155 5.287 6.654 1.00 1.51 O ATOM 246 OE2 GLU A 307 13.739 4.510 5.353 1.00 1.91 O ATOM 0 H GLU A 307 12.461 4.368 2.191 1.00 0.37 H new ATOM 0 HA GLU A 307 11.229 3.019 4.398 1.00 0.42 H new ATOM 0 HB2 GLU A 307 10.353 5.579 3.016 1.00 0.59 H new ATOM 0 HB3 GLU A 307 10.029 5.099 4.670 1.00 0.59 H new ATOM 0 HG2 GLU A 307 12.733 5.821 3.506 1.00 0.74 H new ATOM 0 HG3 GLU A 307 11.762 6.816 4.573 1.00 0.74 H new ATOM 253 N LEU A 308 9.548 1.748 2.951 1.00 0.24 N ATOM 254 CA LEU A 308 8.445 1.110 2.256 1.00 0.16 C ATOM 255 C LEU A 308 7.250 0.859 3.163 1.00 0.15 C ATOM 256 O LEU A 308 7.393 0.500 4.331 1.00 0.21 O ATOM 257 CB LEU A 308 8.896 -0.208 1.635 1.00 0.16 C ATOM 258 CG LEU A 308 9.855 -0.081 0.452 1.00 0.15 C ATOM 259 CD1 LEU A 308 10.300 -1.456 -0.006 1.00 0.18 C ATOM 260 CD2 LEU A 308 9.199 0.678 -0.697 1.00 0.14 C ATOM 0 H LEU A 308 10.114 1.121 3.522 1.00 0.24 H new ATOM 0 HA LEU A 308 8.129 1.800 1.474 1.00 0.16 H new ATOM 0 HB2 LEU A 308 9.376 -0.808 2.407 1.00 0.16 H new ATOM 0 HB3 LEU A 308 8.013 -0.757 1.308 1.00 0.16 H new ATOM 0 HG LEU A 308 10.730 0.483 0.774 1.00 0.15 H new ATOM 0 HD11 LEU A 308 10.983 -1.355 -0.849 1.00 0.18 H new ATOM 0 HD12 LEU A 308 10.807 -1.966 0.813 1.00 0.18 H new ATOM 0 HD13 LEU A 308 9.430 -2.037 -0.311 1.00 0.18 H new ATOM 0 HD21 LEU A 308 9.900 0.756 -1.528 1.00 0.14 H new ATOM 0 HD22 LEU A 308 8.307 0.144 -1.024 1.00 0.14 H new ATOM 0 HD23 LEU A 308 8.921 1.677 -0.361 1.00 0.14 H new ATOM 272 N ILE A 309 6.075 1.064 2.599 1.00 0.12 N ATOM 273 CA ILE A 309 4.821 0.709 3.234 1.00 0.12 C ATOM 274 C ILE A 309 4.002 -0.141 2.263 1.00 0.11 C ATOM 275 O ILE A 309 3.571 0.334 1.212 1.00 0.15 O ATOM 276 CB ILE A 309 4.018 1.962 3.675 1.00 0.13 C ATOM 277 CG1 ILE A 309 2.604 1.576 4.105 1.00 0.15 C ATOM 278 CG2 ILE A 309 3.972 2.999 2.567 1.00 0.14 C ATOM 279 CD1 ILE A 309 1.733 2.762 4.457 1.00 0.21 C ATOM 0 H ILE A 309 5.964 1.486 1.677 1.00 0.12 H new ATOM 0 HA ILE A 309 5.037 0.140 4.139 1.00 0.12 H new ATOM 0 HB ILE A 309 4.530 2.402 4.530 1.00 0.13 H new ATOM 0 HG12 ILE A 309 2.130 1.013 3.301 1.00 0.15 H new ATOM 0 HG13 ILE A 309 2.664 0.911 4.967 1.00 0.15 H new ATOM 0 HG21 ILE A 309 3.403 3.866 2.903 1.00 0.14 H new ATOM 0 HG22 ILE A 309 4.987 3.307 2.314 1.00 0.14 H new ATOM 0 HG23 ILE A 309 3.493 2.570 1.687 1.00 0.14 H new ATOM 0 HD11 ILE A 309 0.744 2.412 4.753 1.00 0.21 H new ATOM 0 HD12 ILE A 309 2.185 3.313 5.282 1.00 0.21 H new ATOM 0 HD13 ILE A 309 1.642 3.417 3.590 1.00 0.21 H new ATOM 291 N CYS A 310 3.824 -1.407 2.599 1.00 0.12 N ATOM 292 CA CYS A 310 3.172 -2.344 1.699 1.00 0.12 C ATOM 293 C CYS A 310 1.726 -2.564 2.102 1.00 0.11 C ATOM 294 O CYS A 310 1.376 -2.494 3.287 1.00 0.12 O ATOM 295 CB CYS A 310 3.900 -3.688 1.690 1.00 0.14 C ATOM 296 SG CYS A 310 5.687 -3.574 1.893 1.00 1.36 S ATOM 0 H CYS A 310 4.121 -1.810 3.488 1.00 0.12 H new ATOM 0 HA CYS A 310 3.204 -1.912 0.699 1.00 0.12 H new ATOM 0 HB2 CYS A 310 3.496 -4.311 2.488 1.00 0.14 H new ATOM 0 HB3 CYS A 310 3.686 -4.196 0.750 1.00 0.14 H new ATOM 0 HG CYS A 310 5.960 -3.043 3.048 1.00 1.36 H new ATOM 302 N CYS A 311 0.896 -2.812 1.106 1.00 0.11 N ATOM 303 CA CYS A 311 -0.500 -3.136 1.323 1.00 0.12 C ATOM 304 C CYS A 311 -0.629 -4.542 1.902 1.00 0.14 C ATOM 305 O CYS A 311 0.219 -5.402 1.654 1.00 0.17 O ATOM 306 CB CYS A 311 -1.256 -3.041 -0.001 1.00 0.16 C ATOM 307 SG CYS A 311 -3.032 -3.414 0.115 1.00 0.20 S ATOM 0 H CYS A 311 1.171 -2.794 0.124 1.00 0.11 H new ATOM 0 HA CYS A 311 -0.928 -2.428 2.033 1.00 0.12 H new ATOM 0 HB2 CYS A 311 -1.135 -2.035 -0.403 1.00 0.16 H new ATOM 0 HB3 CYS A 311 -0.800 -3.726 -0.715 1.00 0.16 H new ATOM 0 HG CYS A 311 -3.391 -3.432 1.364 1.00 0.20 H new ATOM 312 N ASP A 312 -1.643 -4.758 2.725 1.00 0.19 N ATOM 313 CA ASP A 312 -1.938 -6.100 3.209 1.00 0.26 C ATOM 314 C ASP A 312 -2.292 -7.027 2.047 1.00 0.27 C ATOM 315 O ASP A 312 -1.536 -7.944 1.724 1.00 0.31 O ATOM 316 CB ASP A 312 -3.052 -6.111 4.255 1.00 0.35 C ATOM 317 CG ASP A 312 -3.441 -7.528 4.639 1.00 0.53 C ATOM 318 OD1 ASP A 312 -2.542 -8.323 4.998 1.00 0.66 O ATOM 319 OD2 ASP A 312 -4.648 -7.855 4.578 1.00 0.64 O ATOM 0 H ASP A 312 -2.270 -4.031 3.070 1.00 0.19 H new ATOM 0 HA ASP A 312 -1.034 -6.466 3.696 1.00 0.26 H new ATOM 0 HB2 ASP A 312 -2.725 -5.569 5.142 1.00 0.35 H new ATOM 0 HB3 ASP A 312 -3.924 -5.586 3.865 1.00 0.35 H new ATOM 324 N GLY A 313 -3.433 -6.764 1.415 1.00 0.29 N ATOM 325 CA GLY A 313 -3.953 -7.655 0.392 1.00 0.37 C ATOM 326 C GLY A 313 -3.118 -7.688 -0.880 1.00 0.28 C ATOM 327 O GLY A 313 -3.212 -8.638 -1.657 1.00 0.31 O ATOM 0 H GLY A 313 -4.011 -5.943 1.595 1.00 0.29 H new ATOM 0 HA2 GLY A 313 -4.015 -8.664 0.800 1.00 0.37 H new ATOM 0 HA3 GLY A 313 -4.969 -7.350 0.140 1.00 0.37 H new ATOM 331 N CYS A 314 -2.302 -6.667 -1.098 1.00 0.25 N ATOM 332 CA CYS A 314 -1.489 -6.587 -2.307 1.00 0.24 C ATOM 333 C CYS A 314 -0.021 -6.375 -1.951 1.00 0.18 C ATOM 334 O CYS A 314 0.309 -5.500 -1.152 1.00 0.17 O ATOM 335 CB CYS A 314 -1.981 -5.461 -3.217 1.00 0.35 C ATOM 336 SG CYS A 314 -3.676 -5.693 -3.846 1.00 1.34 S ATOM 0 H CYS A 314 -2.184 -5.883 -0.456 1.00 0.25 H new ATOM 0 HA CYS A 314 -1.585 -7.531 -2.844 1.00 0.24 H new ATOM 0 HB2 CYS A 314 -1.935 -4.520 -2.669 1.00 0.35 H new ATOM 0 HB3 CYS A 314 -1.301 -5.370 -4.064 1.00 0.35 H new ATOM 0 HG CYS A 314 -4.521 -5.128 -3.035 1.00 1.34 H new ATOM 341 N PRO A 315 0.876 -7.171 -2.557 1.00 0.22 N ATOM 342 CA PRO A 315 2.307 -7.176 -2.214 1.00 0.23 C ATOM 343 C PRO A 315 3.029 -5.875 -2.562 1.00 0.19 C ATOM 344 O PRO A 315 4.194 -5.699 -2.202 1.00 0.22 O ATOM 345 CB PRO A 315 2.875 -8.330 -3.047 1.00 0.33 C ATOM 346 CG PRO A 315 1.915 -8.504 -4.170 1.00 0.52 C ATOM 347 CD PRO A 315 0.564 -8.141 -3.620 1.00 0.31 C ATOM 0 HA PRO A 315 2.445 -7.285 -1.138 1.00 0.23 H new ATOM 0 HB2 PRO A 315 3.874 -8.097 -3.415 1.00 0.33 H new ATOM 0 HB3 PRO A 315 2.958 -9.241 -2.454 1.00 0.33 H new ATOM 0 HG2 PRO A 315 2.179 -7.863 -5.012 1.00 0.52 H new ATOM 0 HG3 PRO A 315 1.924 -9.531 -4.536 1.00 0.52 H new ATOM 0 HD2 PRO A 315 -0.077 -7.705 -4.386 1.00 0.31 H new ATOM 0 HD3 PRO A 315 0.043 -9.014 -3.227 1.00 0.31 H new ATOM 355 N ARG A 316 2.342 -4.981 -3.268 1.00 0.18 N ATOM 356 CA ARG A 316 2.925 -3.697 -3.639 1.00 0.18 C ATOM 357 C ARG A 316 3.298 -2.884 -2.411 1.00 0.14 C ATOM 358 O ARG A 316 2.494 -2.709 -1.490 1.00 0.17 O ATOM 359 CB ARG A 316 1.977 -2.871 -4.513 1.00 0.22 C ATOM 360 CG ARG A 316 1.943 -3.300 -5.967 1.00 0.32 C ATOM 361 CD ARG A 316 1.323 -2.226 -6.846 1.00 0.39 C ATOM 362 NE ARG A 316 1.256 -2.638 -8.246 1.00 0.67 N ATOM 363 CZ ARG A 316 0.492 -2.042 -9.162 1.00 0.87 C ATOM 364 NH1 ARG A 316 -0.215 -0.961 -8.850 1.00 1.30 N ATOM 365 NH2 ARG A 316 0.444 -2.512 -10.401 1.00 1.11 N ATOM 0 H ARG A 316 1.385 -5.122 -3.593 1.00 0.18 H new ATOM 0 HA ARG A 316 3.825 -3.923 -4.211 1.00 0.18 H new ATOM 0 HB2 ARG A 316 0.970 -2.938 -4.102 1.00 0.22 H new ATOM 0 HB3 ARG A 316 2.273 -1.823 -4.461 1.00 0.22 H new ATOM 0 HG2 ARG A 316 2.956 -3.513 -6.309 1.00 0.32 H new ATOM 0 HG3 ARG A 316 1.373 -4.224 -6.062 1.00 0.32 H new ATOM 0 HD2 ARG A 316 0.320 -1.998 -6.487 1.00 0.39 H new ATOM 0 HD3 ARG A 316 1.907 -1.309 -6.765 1.00 0.39 H new ATOM 0 HE ARG A 316 1.828 -3.429 -8.541 1.00 0.67 H new ATOM 0 HH11 ARG A 316 -0.176 -0.581 -7.904 1.00 1.30 H new ATOM 0 HH12 ARG A 316 -0.797 -0.511 -9.556 1.00 1.30 H new ATOM 0 HH21 ARG A 316 0.993 -3.333 -10.657 1.00 1.11 H new ATOM 0 HH22 ARG A 316 -0.142 -2.053 -11.098 1.00 1.11 H new ATOM 379 N ALA A 317 4.522 -2.388 -2.414 1.00 0.12 N ATOM 380 CA ALA A 317 4.998 -1.509 -1.370 1.00 0.11 C ATOM 381 C ALA A 317 5.183 -0.115 -1.945 1.00 0.10 C ATOM 382 O ALA A 317 5.375 0.038 -3.152 1.00 0.14 O ATOM 383 CB ALA A 317 6.297 -2.042 -0.788 1.00 0.14 C ATOM 0 H ALA A 317 5.210 -2.585 -3.140 1.00 0.12 H new ATOM 0 HA ALA A 317 4.269 -1.463 -0.561 1.00 0.11 H new ATOM 0 HB1 ALA A 317 6.646 -1.372 -0.003 1.00 0.14 H new ATOM 0 HB2 ALA A 317 6.128 -3.034 -0.370 1.00 0.14 H new ATOM 0 HB3 ALA A 317 7.050 -2.103 -1.574 1.00 0.14 H new ATOM 389 N PHE A 318 5.089 0.902 -1.106 1.00 0.11 N ATOM 390 CA PHE A 318 5.168 2.274 -1.580 1.00 0.10 C ATOM 391 C PHE A 318 6.028 3.125 -0.661 1.00 0.11 C ATOM 392 O PHE A 318 6.430 2.683 0.411 1.00 0.14 O ATOM 393 CB PHE A 318 3.771 2.898 -1.649 1.00 0.12 C ATOM 394 CG PHE A 318 2.762 2.125 -2.451 1.00 0.13 C ATOM 395 CD1 PHE A 318 2.096 1.042 -1.899 1.00 0.15 C ATOM 396 CD2 PHE A 318 2.509 2.460 -3.769 1.00 0.18 C ATOM 397 CE1 PHE A 318 1.190 0.318 -2.648 1.00 0.19 C ATOM 398 CE2 PHE A 318 1.607 1.738 -4.523 1.00 0.21 C ATOM 399 CZ PHE A 318 0.847 0.732 -3.901 1.00 0.21 C ATOM 0 H PHE A 318 4.959 0.806 -0.099 1.00 0.11 H new ATOM 0 HA PHE A 318 5.617 2.247 -2.573 1.00 0.10 H new ATOM 0 HB2 PHE A 318 3.392 3.014 -0.634 1.00 0.12 H new ATOM 0 HB3 PHE A 318 3.858 3.898 -2.073 1.00 0.12 H new ATOM 0 HD1 PHE A 318 2.288 0.762 -0.874 1.00 0.15 H new ATOM 0 HD2 PHE A 318 3.025 3.298 -4.214 1.00 0.18 H new ATOM 0 HE1 PHE A 318 0.751 -0.580 -2.240 1.00 0.19 H new ATOM 0 HE2 PHE A 318 1.486 1.943 -5.577 1.00 0.21 H new ATOM 0 HZ PHE A 318 0.002 0.292 -4.410 1.00 0.21 H new ATOM 409 N HIS A 319 6.309 4.344 -1.100 1.00 0.11 N ATOM 410 CA HIS A 319 6.935 5.346 -0.253 1.00 0.12 C ATOM 411 C HIS A 319 5.868 6.299 0.257 1.00 0.12 C ATOM 412 O HIS A 319 4.872 6.522 -0.436 1.00 0.13 O ATOM 413 CB HIS A 319 7.997 6.145 -1.014 1.00 0.14 C ATOM 414 CG HIS A 319 9.213 5.358 -1.391 1.00 0.14 C ATOM 415 ND1 HIS A 319 9.503 5.073 -2.702 1.00 0.16 N ATOM 416 CD2 HIS A 319 10.191 4.853 -0.604 1.00 0.17 C ATOM 417 CE1 HIS A 319 10.645 4.409 -2.683 1.00 0.18 C ATOM 418 NE2 HIS A 319 11.099 4.253 -1.435 1.00 0.18 N ATOM 0 H HIS A 319 6.110 4.664 -2.048 1.00 0.11 H new ATOM 0 HA HIS A 319 7.425 4.834 0.575 1.00 0.12 H new ATOM 0 HB2 HIS A 319 7.548 6.552 -1.920 1.00 0.14 H new ATOM 0 HB3 HIS A 319 8.304 6.993 -0.402 1.00 0.14 H new ATOM 0 HD2 HIS A 319 10.245 4.912 0.473 1.00 0.17 H new ATOM 0 HE1 HIS A 319 11.148 4.039 -3.564 1.00 0.18 H new ATOM 0 HE2 HIS A 319 11.957 3.778 -1.156 1.00 0.18 H new ATOM 426 N LEU A 320 6.072 6.870 1.436 1.00 0.14 N ATOM 427 CA LEU A 320 5.058 7.721 2.052 1.00 0.15 C ATOM 428 C LEU A 320 4.684 8.883 1.136 1.00 0.14 C ATOM 429 O LEU A 320 3.515 9.052 0.779 1.00 0.15 O ATOM 430 CB LEU A 320 5.542 8.254 3.403 1.00 0.18 C ATOM 431 CG LEU A 320 5.791 7.194 4.477 1.00 0.22 C ATOM 432 CD1 LEU A 320 6.225 7.852 5.778 1.00 0.27 C ATOM 433 CD2 LEU A 320 4.542 6.354 4.698 1.00 0.23 C ATOM 0 H LEU A 320 6.925 6.762 1.984 1.00 0.14 H new ATOM 0 HA LEU A 320 4.170 7.110 2.214 1.00 0.15 H new ATOM 0 HB2 LEU A 320 6.466 8.810 3.245 1.00 0.18 H new ATOM 0 HB3 LEU A 320 4.804 8.962 3.780 1.00 0.18 H new ATOM 0 HG LEU A 320 6.591 6.537 4.135 1.00 0.22 H new ATOM 0 HD11 LEU A 320 6.399 7.085 6.533 1.00 0.27 H new ATOM 0 HD12 LEU A 320 7.145 8.413 5.613 1.00 0.27 H new ATOM 0 HD13 LEU A 320 5.443 8.529 6.122 1.00 0.27 H new ATOM 0 HD21 LEU A 320 4.738 5.605 5.465 1.00 0.23 H new ATOM 0 HD22 LEU A 320 3.723 6.997 5.020 1.00 0.23 H new ATOM 0 HD23 LEU A 320 4.269 5.857 3.767 1.00 0.23 H new ATOM 445 N ALA A 321 5.687 9.655 0.736 1.00 0.15 N ATOM 446 CA ALA A 321 5.472 10.841 -0.085 1.00 0.16 C ATOM 447 C ALA A 321 5.091 10.490 -1.521 1.00 0.16 C ATOM 448 O ALA A 321 4.451 11.281 -2.216 1.00 0.20 O ATOM 449 CB ALA A 321 6.723 11.703 -0.075 1.00 0.19 C ATOM 0 H ALA A 321 6.664 9.479 0.969 1.00 0.15 H new ATOM 0 HA ALA A 321 4.636 11.392 0.345 1.00 0.16 H new ATOM 0 HB1 ALA A 321 6.560 12.589 -0.689 1.00 0.19 H new ATOM 0 HB2 ALA A 321 6.947 12.007 0.947 1.00 0.19 H new ATOM 0 HB3 ALA A 321 7.561 11.133 -0.476 1.00 0.19 H new ATOM 455 N CYS A 322 5.492 9.307 -1.966 1.00 0.15 N ATOM 456 CA CYS A 322 5.233 8.881 -3.336 1.00 0.16 C ATOM 457 C CYS A 322 3.767 8.517 -3.538 1.00 0.14 C ATOM 458 O CYS A 322 3.255 8.558 -4.659 1.00 0.18 O ATOM 459 CB CYS A 322 6.134 7.708 -3.709 1.00 0.17 C ATOM 460 SG CYS A 322 7.907 8.129 -3.746 1.00 0.21 S ATOM 0 H CYS A 322 5.997 8.625 -1.400 1.00 0.15 H new ATOM 0 HA CYS A 322 5.460 9.719 -3.995 1.00 0.16 H new ATOM 0 HB2 CYS A 322 5.977 6.899 -2.996 1.00 0.17 H new ATOM 0 HB3 CYS A 322 5.839 7.331 -4.688 1.00 0.17 H new ATOM 0 HG CYS A 322 8.604 7.109 -3.342 1.00 0.21 H new ATOM 465 N LEU A 323 3.098 8.157 -2.455 1.00 0.13 N ATOM 466 CA LEU A 323 1.676 7.857 -2.501 1.00 0.15 C ATOM 467 C LEU A 323 0.847 9.100 -2.797 1.00 0.19 C ATOM 468 O LEU A 323 1.301 10.230 -2.610 1.00 0.20 O ATOM 469 CB LEU A 323 1.235 7.241 -1.179 1.00 0.15 C ATOM 470 CG LEU A 323 1.602 5.770 -1.007 1.00 0.15 C ATOM 471 CD1 LEU A 323 1.418 5.342 0.439 1.00 0.19 C ATOM 472 CD2 LEU A 323 0.745 4.915 -1.923 1.00 0.20 C ATOM 0 H LEU A 323 3.518 8.065 -1.530 1.00 0.13 H new ATOM 0 HA LEU A 323 1.510 7.147 -3.311 1.00 0.15 H new ATOM 0 HB2 LEU A 323 1.679 7.810 -0.362 1.00 0.15 H new ATOM 0 HB3 LEU A 323 0.154 7.345 -1.088 1.00 0.15 H new ATOM 0 HG LEU A 323 2.650 5.635 -1.274 1.00 0.15 H new ATOM 0 HD11 LEU A 323 1.684 4.290 0.544 1.00 0.19 H new ATOM 0 HD12 LEU A 323 2.060 5.945 1.081 1.00 0.19 H new ATOM 0 HD13 LEU A 323 0.377 5.484 0.731 1.00 0.19 H new ATOM 0 HD21 LEU A 323 1.011 3.866 -1.796 1.00 0.20 H new ATOM 0 HD22 LEU A 323 -0.307 5.055 -1.673 1.00 0.20 H new ATOM 0 HD23 LEU A 323 0.914 5.209 -2.959 1.00 0.20 H new ATOM 484 N SER A 324 -0.358 8.876 -3.290 1.00 0.24 N ATOM 485 CA SER A 324 -1.296 9.930 -3.551 1.00 0.30 C ATOM 486 C SER A 324 -2.700 9.525 -3.091 1.00 0.33 C ATOM 487 O SER A 324 -3.311 8.627 -3.675 1.00 0.38 O ATOM 488 CB SER A 324 -1.271 10.208 -5.040 1.00 0.39 C ATOM 489 OG SER A 324 -1.224 9.000 -5.789 1.00 0.93 O ATOM 0 H SER A 324 -0.707 7.945 -3.519 1.00 0.24 H new ATOM 0 HA SER A 324 -1.024 10.830 -2.999 1.00 0.30 H new ATOM 0 HB2 SER A 324 -2.156 10.779 -5.321 1.00 0.39 H new ATOM 0 HB3 SER A 324 -0.405 10.823 -5.283 1.00 0.39 H new ATOM 0 HG SER A 324 -1.853 8.353 -5.406 1.00 0.93 H new ATOM 495 N PRO A 325 -3.223 10.142 -2.014 1.00 0.33 N ATOM 496 CA PRO A 325 -2.509 11.146 -1.210 1.00 0.30 C ATOM 497 C PRO A 325 -1.371 10.533 -0.399 1.00 0.26 C ATOM 498 O PRO A 325 -1.454 9.383 0.036 1.00 0.31 O ATOM 499 CB PRO A 325 -3.592 11.696 -0.266 1.00 0.35 C ATOM 500 CG PRO A 325 -4.887 11.204 -0.815 1.00 0.61 C ATOM 501 CD PRO A 325 -4.574 9.908 -1.497 1.00 0.40 C ATOM 0 HA PRO A 325 -2.044 11.907 -1.837 1.00 0.30 H new ATOM 0 HB2 PRO A 325 -3.439 11.344 0.754 1.00 0.35 H new ATOM 0 HB3 PRO A 325 -3.568 12.785 -0.234 1.00 0.35 H new ATOM 0 HG2 PRO A 325 -5.620 11.061 -0.021 1.00 0.61 H new ATOM 0 HG3 PRO A 325 -5.313 11.922 -1.516 1.00 0.61 H new ATOM 0 HD2 PRO A 325 -4.604 9.067 -0.804 1.00 0.40 H new ATOM 0 HD3 PRO A 325 -5.282 9.688 -2.296 1.00 0.40 H new ATOM 509 N PRO A 326 -0.288 11.301 -0.203 1.00 0.22 N ATOM 510 CA PRO A 326 0.893 10.840 0.527 1.00 0.20 C ATOM 511 C PRO A 326 0.620 10.670 2.014 1.00 0.21 C ATOM 512 O PRO A 326 -0.150 11.428 2.609 1.00 0.28 O ATOM 513 CB PRO A 326 1.932 11.952 0.315 1.00 0.20 C ATOM 514 CG PRO A 326 1.354 12.880 -0.701 1.00 0.42 C ATOM 515 CD PRO A 326 -0.134 12.679 -0.685 1.00 0.27 C ATOM 0 HA PRO A 326 1.220 9.864 0.169 1.00 0.20 H new ATOM 0 HB2 PRO A 326 2.136 12.476 1.249 1.00 0.20 H new ATOM 0 HB3 PRO A 326 2.879 11.538 -0.031 1.00 0.20 H new ATOM 0 HG2 PRO A 326 1.606 13.914 -0.466 1.00 0.42 H new ATOM 0 HG3 PRO A 326 1.761 12.670 -1.690 1.00 0.42 H new ATOM 0 HD2 PRO A 326 -0.628 13.392 -0.026 1.00 0.27 H new ATOM 0 HD3 PRO A 326 -0.567 12.808 -1.677 1.00 0.27 H new ATOM 523 N LEU A 327 1.263 9.686 2.611 1.00 0.23 N ATOM 524 CA LEU A 327 1.113 9.431 4.033 1.00 0.25 C ATOM 525 C LEU A 327 2.190 10.175 4.809 1.00 0.25 C ATOM 526 O LEU A 327 3.353 10.189 4.415 1.00 0.32 O ATOM 527 CB LEU A 327 1.182 7.925 4.334 1.00 0.29 C ATOM 528 CG LEU A 327 -0.104 7.120 4.086 1.00 0.35 C ATOM 529 CD1 LEU A 327 -1.231 7.621 4.971 1.00 1.03 C ATOM 530 CD2 LEU A 327 -0.519 7.173 2.622 1.00 0.81 C ATOM 0 H LEU A 327 1.897 9.047 2.132 1.00 0.23 H new ATOM 0 HA LEU A 327 0.133 9.792 4.346 1.00 0.25 H new ATOM 0 HB2 LEU A 327 1.979 7.492 3.729 1.00 0.29 H new ATOM 0 HB3 LEU A 327 1.469 7.798 5.378 1.00 0.29 H new ATOM 0 HG LEU A 327 0.105 6.081 4.340 1.00 0.35 H new ATOM 0 HD11 LEU A 327 -2.131 7.037 4.779 1.00 1.03 H new ATOM 0 HD12 LEU A 327 -0.946 7.515 6.018 1.00 1.03 H new ATOM 0 HD13 LEU A 327 -1.426 8.671 4.753 1.00 1.03 H new ATOM 0 HD21 LEU A 327 -1.432 6.594 2.481 1.00 0.81 H new ATOM 0 HD22 LEU A 327 -0.698 8.208 2.332 1.00 0.81 H new ATOM 0 HD23 LEU A 327 0.275 6.755 2.003 1.00 0.81 H new ATOM 542 N ARG A 328 1.793 10.801 5.901 1.00 0.25 N ATOM 543 CA ARG A 328 2.721 11.548 6.740 1.00 0.29 C ATOM 544 C ARG A 328 3.123 10.724 7.948 1.00 0.28 C ATOM 545 O ARG A 328 4.117 11.011 8.618 1.00 0.34 O ATOM 546 CB ARG A 328 2.097 12.862 7.197 1.00 0.38 C ATOM 547 CG ARG A 328 0.604 12.773 7.460 1.00 0.50 C ATOM 548 CD ARG A 328 0.130 13.886 8.375 1.00 0.93 C ATOM 549 NE ARG A 328 0.374 13.571 9.781 1.00 1.56 N ATOM 550 CZ ARG A 328 1.022 14.365 10.628 1.00 2.11 C ATOM 551 NH1 ARG A 328 1.626 15.468 10.193 1.00 2.14 N ATOM 552 NH2 ARG A 328 1.092 14.025 11.907 1.00 3.15 N ATOM 0 H ARG A 328 0.828 10.809 6.232 1.00 0.25 H new ATOM 0 HA ARG A 328 3.609 11.769 6.148 1.00 0.29 H new ATOM 0 HB2 ARG A 328 2.597 13.194 8.107 1.00 0.38 H new ATOM 0 HB3 ARG A 328 2.278 13.623 6.438 1.00 0.38 H new ATOM 0 HG2 ARG A 328 0.064 12.824 6.515 1.00 0.50 H new ATOM 0 HG3 ARG A 328 0.370 11.808 7.909 1.00 0.50 H new ATOM 0 HD2 ARG A 328 0.642 14.813 8.116 1.00 0.93 H new ATOM 0 HD3 ARG A 328 -0.935 14.056 8.220 1.00 0.93 H new ATOM 0 HE ARG A 328 0.023 12.682 10.137 1.00 1.56 H new ATOM 0 HH11 ARG A 328 1.594 15.710 9.203 1.00 2.14 H new ATOM 0 HH12 ARG A 328 2.121 16.071 10.850 1.00 2.14 H new ATOM 0 HH21 ARG A 328 0.652 13.164 12.231 1.00 3.15 H new ATOM 0 HH22 ARG A 328 1.586 14.625 12.568 1.00 3.15 H new ATOM 566 N GLU A 329 2.328 9.710 8.227 1.00 0.26 N ATOM 567 CA GLU A 329 2.580 8.820 9.342 1.00 0.30 C ATOM 568 C GLU A 329 2.133 7.409 8.990 1.00 0.22 C ATOM 569 O GLU A 329 1.202 7.219 8.203 1.00 0.27 O ATOM 570 CB GLU A 329 1.858 9.332 10.593 1.00 0.47 C ATOM 571 CG GLU A 329 0.366 9.537 10.395 1.00 0.71 C ATOM 572 CD GLU A 329 -0.276 10.294 11.538 1.00 1.11 C ATOM 573 OE1 GLU A 329 -0.734 9.649 12.502 1.00 1.23 O ATOM 574 OE2 GLU A 329 -0.341 11.541 11.464 1.00 1.57 O ATOM 0 H GLU A 329 1.492 9.481 7.689 1.00 0.26 H new ATOM 0 HA GLU A 329 3.649 8.796 9.552 1.00 0.30 H new ATOM 0 HB2 GLU A 329 2.014 8.624 11.407 1.00 0.47 H new ATOM 0 HB3 GLU A 329 2.308 10.276 10.901 1.00 0.47 H new ATOM 0 HG2 GLU A 329 0.198 10.080 9.465 1.00 0.71 H new ATOM 0 HG3 GLU A 329 -0.119 8.567 10.289 1.00 0.71 H new ATOM 581 N ILE A 330 2.821 6.428 9.556 1.00 0.21 N ATOM 582 CA ILE A 330 2.546 5.027 9.275 1.00 0.19 C ATOM 583 C ILE A 330 1.211 4.596 9.871 1.00 0.20 C ATOM 584 O ILE A 330 0.982 4.720 11.075 1.00 0.27 O ATOM 585 CB ILE A 330 3.678 4.125 9.811 1.00 0.25 C ATOM 586 CG1 ILE A 330 4.993 4.444 9.088 1.00 0.28 C ATOM 587 CG2 ILE A 330 3.321 2.653 9.650 1.00 0.26 C ATOM 588 CD1 ILE A 330 4.944 4.184 7.597 1.00 0.26 C ATOM 0 H ILE A 330 3.581 6.579 10.219 1.00 0.21 H new ATOM 0 HA ILE A 330 2.492 4.916 8.192 1.00 0.19 H new ATOM 0 HB ILE A 330 3.805 4.325 10.875 1.00 0.25 H new ATOM 0 HG12 ILE A 330 5.246 5.490 9.258 1.00 0.28 H new ATOM 0 HG13 ILE A 330 5.793 3.847 9.526 1.00 0.28 H new ATOM 0 HG21 ILE A 330 4.134 2.037 10.035 1.00 0.26 H new ATOM 0 HG22 ILE A 330 2.408 2.437 10.205 1.00 0.26 H new ATOM 0 HG23 ILE A 330 3.165 2.430 8.595 1.00 0.26 H new ATOM 0 HD11 ILE A 330 5.908 4.432 7.153 1.00 0.26 H new ATOM 0 HD12 ILE A 330 4.722 3.132 7.418 1.00 0.26 H new ATOM 0 HD13 ILE A 330 4.167 4.801 7.145 1.00 0.26 H new ATOM 600 N PRO A 331 0.312 4.105 9.002 1.00 0.19 N ATOM 601 CA PRO A 331 -1.017 3.619 9.390 1.00 0.23 C ATOM 602 C PRO A 331 -0.972 2.615 10.534 1.00 0.24 C ATOM 603 O PRO A 331 -0.142 1.701 10.547 1.00 0.29 O ATOM 604 CB PRO A 331 -1.534 2.936 8.128 1.00 0.29 C ATOM 605 CG PRO A 331 -0.788 3.560 7.005 1.00 0.27 C ATOM 606 CD PRO A 331 0.535 4.010 7.552 1.00 0.19 C ATOM 0 HA PRO A 331 -1.644 4.435 9.748 1.00 0.23 H new ATOM 0 HB2 PRO A 331 -1.361 1.861 8.165 1.00 0.29 H new ATOM 0 HB3 PRO A 331 -2.608 3.082 8.015 1.00 0.29 H new ATOM 0 HG2 PRO A 331 -0.647 2.847 6.193 1.00 0.27 H new ATOM 0 HG3 PRO A 331 -1.343 4.404 6.595 1.00 0.27 H new ATOM 0 HD2 PRO A 331 1.326 3.298 7.317 1.00 0.19 H new ATOM 0 HD3 PRO A 331 0.834 4.970 7.131 1.00 0.19 H new ATOM 614 N SER A 332 -1.921 2.746 11.446 1.00 0.34 N ATOM 615 CA SER A 332 -1.920 1.983 12.685 1.00 0.45 C ATOM 616 C SER A 332 -2.677 0.661 12.523 1.00 0.37 C ATOM 617 O SER A 332 -3.250 0.143 13.481 1.00 0.60 O ATOM 618 CB SER A 332 -2.570 2.822 13.787 1.00 0.67 C ATOM 619 OG SER A 332 -2.137 4.176 13.722 1.00 1.66 O ATOM 0 H SER A 332 -2.712 3.382 11.350 1.00 0.34 H new ATOM 0 HA SER A 332 -0.889 1.748 12.951 1.00 0.45 H new ATOM 0 HB2 SER A 332 -3.655 2.779 13.689 1.00 0.67 H new ATOM 0 HB3 SER A 332 -2.321 2.403 14.762 1.00 0.67 H new ATOM 0 HG SER A 332 -2.568 4.692 14.435 1.00 1.66 H new ATOM 625 N GLY A 333 -2.664 0.119 11.313 1.00 0.41 N ATOM 626 CA GLY A 333 -3.410 -1.090 11.031 1.00 0.34 C ATOM 627 C GLY A 333 -3.126 -1.622 9.647 1.00 0.36 C ATOM 628 O GLY A 333 -2.084 -1.320 9.054 1.00 0.46 O ATOM 0 H GLY A 333 -2.148 0.497 10.519 1.00 0.41 H new ATOM 0 HA2 GLY A 333 -3.159 -1.851 11.770 1.00 0.34 H new ATOM 0 HA3 GLY A 333 -4.477 -0.889 11.130 1.00 0.34 H new ATOM 632 N THR A 334 -4.041 -2.428 9.141 1.00 0.33 N ATOM 633 CA THR A 334 -3.941 -2.955 7.787 1.00 0.34 C ATOM 634 C THR A 334 -4.119 -1.844 6.753 1.00 0.29 C ATOM 635 O THR A 334 -5.191 -1.250 6.640 1.00 0.35 O ATOM 636 CB THR A 334 -4.985 -4.063 7.546 1.00 0.41 C ATOM 637 OG1 THR A 334 -6.230 -3.704 8.160 1.00 0.58 O ATOM 638 CG2 THR A 334 -4.504 -5.397 8.096 1.00 0.48 C ATOM 0 H THR A 334 -4.870 -2.736 9.650 1.00 0.33 H new ATOM 0 HA THR A 334 -2.945 -3.382 7.675 1.00 0.34 H new ATOM 0 HB THR A 334 -5.127 -4.168 6.470 1.00 0.41 H new ATOM 0 HG1 THR A 334 -6.434 -2.766 7.961 1.00 0.58 H new ATOM 0 HG21 THR A 334 -5.260 -6.160 7.912 1.00 0.48 H new ATOM 0 HG22 THR A 334 -3.575 -5.680 7.602 1.00 0.48 H new ATOM 0 HG23 THR A 334 -4.332 -5.308 9.169 1.00 0.48 H new ATOM 646 N TRP A 335 -3.057 -1.552 6.017 1.00 0.23 N ATOM 647 CA TRP A 335 -3.101 -0.501 5.019 1.00 0.20 C ATOM 648 C TRP A 335 -3.536 -1.071 3.670 1.00 0.17 C ATOM 649 O TRP A 335 -3.201 -2.209 3.327 1.00 0.18 O ATOM 650 CB TRP A 335 -1.738 0.190 4.900 1.00 0.21 C ATOM 651 CG TRP A 335 -1.749 1.319 3.918 1.00 0.20 C ATOM 652 CD1 TRP A 335 -2.197 2.587 4.135 1.00 0.23 C ATOM 653 CD2 TRP A 335 -1.308 1.277 2.560 1.00 0.20 C ATOM 654 NE1 TRP A 335 -2.069 3.334 2.990 1.00 0.24 N ATOM 655 CE2 TRP A 335 -1.528 2.550 2.008 1.00 0.23 C ATOM 656 CE3 TRP A 335 -0.748 0.282 1.760 1.00 0.21 C ATOM 657 CZ2 TRP A 335 -1.211 2.850 0.689 1.00 0.27 C ATOM 658 CZ3 TRP A 335 -0.438 0.578 0.452 1.00 0.26 C ATOM 659 CH2 TRP A 335 -0.671 1.854 -0.073 1.00 0.29 C ATOM 0 H TRP A 335 -2.158 -2.028 6.094 1.00 0.23 H new ATOM 0 HA TRP A 335 -3.832 0.244 5.333 1.00 0.20 H new ATOM 0 HB2 TRP A 335 -1.439 0.567 5.878 1.00 0.21 H new ATOM 0 HB3 TRP A 335 -0.989 -0.542 4.598 1.00 0.21 H new ATOM 0 HD1 TRP A 335 -2.595 2.951 5.071 1.00 0.23 H new ATOM 0 HE1 TRP A 335 -2.334 4.314 2.888 1.00 0.24 H new ATOM 0 HE3 TRP A 335 -0.561 -0.704 2.160 1.00 0.21 H new ATOM 0 HZ2 TRP A 335 -1.385 3.835 0.281 1.00 0.27 H new ATOM 0 HZ3 TRP A 335 -0.008 -0.186 -0.179 1.00 0.26 H new ATOM 0 HH2 TRP A 335 -0.418 2.055 -1.103 1.00 0.29 H new ATOM 670 N ARG A 336 -4.291 -0.280 2.921 1.00 0.18 N ATOM 671 CA ARG A 336 -4.810 -0.697 1.627 1.00 0.19 C ATOM 672 C ARG A 336 -4.255 0.176 0.505 1.00 0.21 C ATOM 673 O ARG A 336 -4.251 1.399 0.610 1.00 0.27 O ATOM 674 CB ARG A 336 -6.331 -0.586 1.624 1.00 0.28 C ATOM 675 CG ARG A 336 -7.029 -1.497 2.613 1.00 0.43 C ATOM 676 CD ARG A 336 -8.499 -1.134 2.714 1.00 0.63 C ATOM 677 NE ARG A 336 -9.248 -2.030 3.592 1.00 1.09 N ATOM 678 CZ ARG A 336 -9.888 -1.638 4.691 1.00 1.55 C ATOM 679 NH1 ARG A 336 -9.745 -0.403 5.154 1.00 1.85 N ATOM 680 NH2 ARG A 336 -10.656 -2.494 5.343 1.00 1.99 N ATOM 0 H ARG A 336 -4.560 0.666 3.192 1.00 0.18 H new ATOM 0 HA ARG A 336 -4.503 -1.729 1.458 1.00 0.19 H new ATOM 0 HB2 ARG A 336 -6.608 0.446 1.841 1.00 0.28 H new ATOM 0 HB3 ARG A 336 -6.697 -0.810 0.622 1.00 0.28 H new ATOM 0 HG2 ARG A 336 -6.924 -2.535 2.298 1.00 0.43 H new ATOM 0 HG3 ARG A 336 -6.558 -1.412 3.592 1.00 0.43 H new ATOM 0 HD2 ARG A 336 -8.591 -0.112 3.082 1.00 0.63 H new ATOM 0 HD3 ARG A 336 -8.942 -1.155 1.718 1.00 0.63 H new ATOM 0 HE ARG A 336 -9.283 -3.020 3.347 1.00 1.09 H new ATOM 0 HH11 ARG A 336 -9.139 0.257 4.667 1.00 1.85 H new ATOM 0 HH12 ARG A 336 -10.241 -0.114 5.997 1.00 1.85 H new ATOM 0 HH21 ARG A 336 -10.756 -3.451 5.003 1.00 1.99 H new ATOM 0 HH22 ARG A 336 -11.148 -2.198 6.186 1.00 1.99 H new ATOM 694 N CYS A 337 -3.804 -0.458 -0.570 1.00 0.24 N ATOM 695 CA CYS A 337 -3.323 0.263 -1.745 1.00 0.32 C ATOM 696 C CYS A 337 -4.500 0.702 -2.612 1.00 0.40 C ATOM 697 O CYS A 337 -5.652 0.404 -2.288 1.00 0.37 O ATOM 698 CB CYS A 337 -2.386 -0.625 -2.564 1.00 0.37 C ATOM 699 SG CYS A 337 -3.167 -2.154 -3.171 1.00 0.63 S ATOM 0 H CYS A 337 -3.761 -1.474 -0.654 1.00 0.24 H new ATOM 0 HA CYS A 337 -2.777 1.145 -1.410 1.00 0.32 H new ATOM 0 HB2 CYS A 337 -2.013 -0.056 -3.415 1.00 0.37 H new ATOM 0 HB3 CYS A 337 -1.522 -0.887 -1.953 1.00 0.37 H new ATOM 0 HG CYS A 337 -3.300 -2.994 -2.187 1.00 0.63 H new ATOM 704 N SER A 338 -4.210 1.381 -3.716 1.00 0.53 N ATOM 705 CA SER A 338 -5.244 1.912 -4.601 1.00 0.63 C ATOM 706 C SER A 338 -6.239 0.831 -5.032 1.00 0.62 C ATOM 707 O SER A 338 -7.451 1.050 -4.992 1.00 0.63 O ATOM 708 CB SER A 338 -4.590 2.544 -5.828 1.00 0.81 C ATOM 709 OG SER A 338 -3.573 3.455 -5.441 1.00 1.47 O ATOM 0 H SER A 338 -3.258 1.579 -4.023 1.00 0.53 H new ATOM 0 HA SER A 338 -5.804 2.667 -4.049 1.00 0.63 H new ATOM 0 HB2 SER A 338 -4.166 1.765 -6.462 1.00 0.81 H new ATOM 0 HB3 SER A 338 -5.343 3.063 -6.421 1.00 0.81 H new ATOM 0 HG SER A 338 -3.165 3.848 -6.240 1.00 1.47 H new ATOM 715 N SER A 339 -5.724 -0.332 -5.429 1.00 0.64 N ATOM 716 CA SER A 339 -6.564 -1.446 -5.865 1.00 0.69 C ATOM 717 C SER A 339 -7.569 -1.839 -4.778 1.00 0.59 C ATOM 718 O SER A 339 -8.759 -1.996 -5.046 1.00 0.63 O ATOM 719 CB SER A 339 -5.686 -2.646 -6.245 1.00 0.79 C ATOM 720 OG SER A 339 -6.460 -3.712 -6.765 1.00 1.67 O ATOM 0 H SER A 339 -4.723 -0.527 -5.457 1.00 0.64 H new ATOM 0 HA SER A 339 -7.129 -1.128 -6.741 1.00 0.69 H new ATOM 0 HB2 SER A 339 -4.947 -2.338 -6.984 1.00 0.79 H new ATOM 0 HB3 SER A 339 -5.136 -2.988 -5.368 1.00 0.79 H new ATOM 0 HG SER A 339 -5.871 -4.460 -6.999 1.00 1.67 H new ATOM 726 N CYS A 340 -7.088 -1.973 -3.550 1.00 0.51 N ATOM 727 CA CYS A 340 -7.942 -2.335 -2.426 1.00 0.48 C ATOM 728 C CYS A 340 -8.948 -1.226 -2.129 1.00 0.48 C ATOM 729 O CYS A 340 -10.118 -1.493 -1.858 1.00 0.57 O ATOM 730 CB CYS A 340 -7.094 -2.638 -1.195 1.00 0.45 C ATOM 731 SG CYS A 340 -5.991 -4.072 -1.396 1.00 0.55 S ATOM 0 H CYS A 340 -6.107 -1.836 -3.306 1.00 0.51 H new ATOM 0 HA CYS A 340 -8.500 -3.232 -2.692 1.00 0.48 H new ATOM 0 HB2 CYS A 340 -6.494 -1.761 -0.954 1.00 0.45 H new ATOM 0 HB3 CYS A 340 -7.754 -2.815 -0.346 1.00 0.45 H new ATOM 0 HG CYS A 340 -4.786 -3.747 -1.032 1.00 0.55 H new ATOM 736 N LEU A 341 -8.485 0.020 -2.186 1.00 0.48 N ATOM 737 CA LEU A 341 -9.344 1.178 -1.947 1.00 0.59 C ATOM 738 C LEU A 341 -10.433 1.273 -3.006 1.00 0.69 C ATOM 739 O LEU A 341 -11.535 1.744 -2.732 1.00 0.85 O ATOM 740 CB LEU A 341 -8.519 2.467 -1.949 1.00 0.66 C ATOM 741 CG LEU A 341 -7.443 2.558 -0.866 1.00 0.62 C ATOM 742 CD1 LEU A 341 -6.615 3.821 -1.042 1.00 0.78 C ATOM 743 CD2 LEU A 341 -8.077 2.524 0.516 1.00 0.65 C ATOM 0 H LEU A 341 -7.515 0.255 -2.397 1.00 0.48 H new ATOM 0 HA LEU A 341 -9.811 1.051 -0.970 1.00 0.59 H new ATOM 0 HB2 LEU A 341 -8.040 2.571 -2.923 1.00 0.66 H new ATOM 0 HB3 LEU A 341 -9.197 3.313 -1.836 1.00 0.66 H new ATOM 0 HG LEU A 341 -6.781 1.697 -0.963 1.00 0.62 H new ATOM 0 HD11 LEU A 341 -5.854 3.869 -0.263 1.00 0.78 H new ATOM 0 HD12 LEU A 341 -6.133 3.807 -2.019 1.00 0.78 H new ATOM 0 HD13 LEU A 341 -7.264 4.694 -0.970 1.00 0.78 H new ATOM 0 HD21 LEU A 341 -7.298 2.590 1.275 1.00 0.65 H new ATOM 0 HD22 LEU A 341 -8.760 3.366 0.624 1.00 0.65 H new ATOM 0 HD23 LEU A 341 -8.628 1.592 0.641 1.00 0.65 H new ATOM 957 N ALA B 1 0.626 -1.003 9.063 1.00 0.29 N ATOM 958 CA ALA B 1 0.992 -1.163 7.635 1.00 0.21 C ATOM 959 C ALA B 1 2.166 -2.127 7.496 1.00 0.20 C ATOM 960 O ALA B 1 2.928 -2.321 8.443 1.00 0.28 O ATOM 961 CB ALA B 1 1.330 0.196 7.037 1.00 0.21 C ATOM 0 H1 ALA B 1 -0.308 -1.429 9.232 1.00 0.29 H new ATOM 0 H2 ALA B 1 1.335 -1.476 9.658 1.00 0.29 H new ATOM 0 H3 ALA B 1 0.593 0.009 9.302 1.00 0.29 H new ATOM 0 HA ALA B 1 0.146 -1.582 7.090 1.00 0.21 H new ATOM 0 HB1 ALA B 1 1.599 0.075 5.988 1.00 0.21 H new ATOM 0 HB2 ALA B 1 0.465 0.854 7.117 1.00 0.21 H new ATOM 0 HB3 ALA B 1 2.169 0.633 7.578 1.00 0.21 H new ATOM 969 N ARG B 2 2.302 -2.748 6.323 1.00 0.18 N ATOM 970 CA ARG B 2 3.395 -3.691 6.085 1.00 0.19 C ATOM 971 C ARG B 2 4.665 -2.919 5.748 1.00 0.23 C ATOM 972 O ARG B 2 5.068 -2.844 4.594 1.00 0.61 O ATOM 973 CB ARG B 2 3.044 -4.658 4.939 1.00 0.21 C ATOM 974 CG ARG B 2 4.033 -5.807 4.769 1.00 0.24 C ATOM 975 CD ARG B 2 3.763 -6.619 3.508 1.00 0.33 C ATOM 976 NE ARG B 2 2.348 -6.942 3.310 1.00 0.32 N ATOM 977 CZ ARG B 2 1.711 -7.956 3.903 1.00 0.44 C ATOM 978 NH1 ARG B 2 2.338 -8.728 4.787 1.00 0.54 N ATOM 979 NH2 ARG B 2 0.446 -8.204 3.596 1.00 0.69 N ATOM 0 H ARG B 2 1.675 -2.616 5.530 1.00 0.18 H new ATOM 0 HA ARG B 2 3.554 -4.280 6.988 1.00 0.19 H new ATOM 0 HB2 ARG B 2 2.051 -5.071 5.117 1.00 0.21 H new ATOM 0 HB3 ARG B 2 2.993 -4.096 4.006 1.00 0.21 H new ATOM 0 HG2 ARG B 2 5.047 -5.409 4.732 1.00 0.24 H new ATOM 0 HG3 ARG B 2 3.979 -6.462 5.639 1.00 0.24 H new ATOM 0 HD2 ARG B 2 4.124 -6.062 2.643 1.00 0.33 H new ATOM 0 HD3 ARG B 2 4.336 -7.545 3.553 1.00 0.33 H new ATOM 0 HE ARG B 2 1.811 -6.351 2.675 1.00 0.32 H new ATOM 0 HH11 ARG B 2 3.315 -8.549 5.018 1.00 0.54 H new ATOM 0 HH12 ARG B 2 1.842 -9.499 5.233 1.00 0.54 H new ATOM 0 HH21 ARG B 2 -0.036 -7.622 2.911 1.00 0.69 H new ATOM 0 HH22 ARG B 2 -0.046 -8.977 4.045 1.00 0.69 H new ATOM 993 N THR B 3 5.272 -2.325 6.753 1.00 0.29 N ATOM 994 CA THR B 3 6.451 -1.506 6.551 1.00 0.30 C ATOM 995 C THR B 3 7.675 -2.350 6.208 1.00 0.31 C ATOM 996 O THR B 3 7.785 -3.507 6.624 1.00 0.38 O ATOM 997 CB THR B 3 6.730 -0.660 7.802 1.00 0.33 C ATOM 998 OG1 THR B 3 6.556 -1.464 8.978 1.00 0.95 O ATOM 999 CG2 THR B 3 5.802 0.544 7.856 1.00 0.70 C ATOM 0 H THR B 3 4.967 -2.394 7.724 1.00 0.29 H new ATOM 0 HA THR B 3 6.253 -0.848 5.705 1.00 0.30 H new ATOM 0 HB THR B 3 7.758 -0.300 7.757 1.00 0.33 H new ATOM 0 HG1 THR B 3 6.736 -0.922 9.774 1.00 0.95 H new ATOM 0 HG21 THR B 3 6.017 1.129 8.750 1.00 0.70 H new ATOM 0 HG22 THR B 3 5.956 1.162 6.972 1.00 0.70 H new ATOM 0 HG23 THR B 3 4.767 0.204 7.885 1.00 0.70 H new ATOM 1007 N LYS B 4 8.578 -1.771 5.431 1.00 0.28 N ATOM 1008 CA LYS B 4 9.806 -2.443 5.036 1.00 0.30 C ATOM 1009 C LYS B 4 10.984 -1.487 5.119 1.00 0.34 C ATOM 1010 O LYS B 4 10.812 -0.270 5.045 1.00 0.37 O ATOM 1011 CB LYS B 4 9.704 -2.992 3.612 1.00 0.30 C ATOM 1012 CG LYS B 4 8.700 -4.117 3.449 1.00 0.34 C ATOM 1013 CD LYS B 4 8.750 -4.704 2.048 1.00 0.40 C ATOM 1014 CE LYS B 4 10.120 -5.288 1.747 1.00 0.54 C ATOM 1015 NZ LYS B 4 10.103 -6.138 0.532 1.00 0.75 N ATOM 0 H LYS B 4 8.481 -0.827 5.058 1.00 0.28 H new ATOM 0 HA LYS B 4 9.960 -3.275 5.723 1.00 0.30 H new ATOM 0 HB2 LYS B 4 9.433 -2.178 2.940 1.00 0.30 H new ATOM 0 HB3 LYS B 4 10.686 -3.349 3.301 1.00 0.30 H new ATOM 0 HG2 LYS B 4 8.905 -4.899 4.180 1.00 0.34 H new ATOM 0 HG3 LYS B 4 7.696 -3.744 3.654 1.00 0.34 H new ATOM 0 HD2 LYS B 4 7.991 -5.480 1.948 1.00 0.40 H new ATOM 0 HD3 LYS B 4 8.513 -3.930 1.318 1.00 0.40 H new ATOM 0 HE2 LYS B 4 10.838 -4.479 1.614 1.00 0.54 H new ATOM 0 HE3 LYS B 4 10.458 -5.878 2.599 1.00 0.54 H new ATOM 0 HZ1 LYS B 4 11.075 -6.421 0.293 1.00 0.75 H new ATOM 0 HZ2 LYS B 4 9.529 -6.987 0.710 1.00 0.75 H new ATOM 0 HZ3 LYS B 4 9.693 -5.603 -0.260 1.00 0.75 H new