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 -110:sc= -0.0219! USER MOD Set 1.2: A 314 CYS SG : rot 101:sc= 0.781 USER MOD Set 1.3: A 337 CYS SG : rot -74:sc= 0.158 USER MOD Set 1.4: A 340 CYS SG : rot 146:sc= 1.73 USER MOD Set 2.1: A 302 CYS SG : rot 180:sc= 0.0146 USER MOD Set 2.2: A 322 CYS SG : rot -170:sc= -2.14! USER MOD Set 3.1: A 295 ASN : amide:sc= -2.14! K(o=-0.68!,f=-3) USER MOD Set 3.2: B 4 LYS NZ :NH3+ 178:sc= 1.45 (180deg=1.06) USER MOD Single : A 299 CYS SG : rot 14:sc= -3.02! USER MOD Single : A 310 CYS SG : rot 35:sc= 1.64 USER MOD Single : A 319 HIS : no HD1:sc= -1.32! C(o=-1.3!,f=-6.2!) USER MOD Single : A 324 SER OG : rot 180:sc= 0 USER MOD Single : A 332 SER OG : rot -59:sc= 0.0832 USER MOD Single : A 334 THR OG1 : rot 180:sc= 0.0707 USER MOD Single : A 338 SER OG : rot 180:sc= 0.0441 USER MOD Single : A 339 SER OG : rot 180:sc= 0.00515 USER MOD Single : B 1 ALA N :NH3+ -123:sc= 1.95 (180deg=0.214) USER MOD Single : B 3 THR OG1 : rot 180:sc= 0.0767 USER MOD ----------------------------------------------------------------- ATOM 86 N ASN A 295 6.209 -8.918 0.999 1.00 0.40 N ATOM 87 CA ASN A 295 6.217 -7.543 0.541 1.00 0.28 C ATOM 88 C ASN A 295 7.309 -7.338 -0.497 1.00 0.27 C ATOM 89 O ASN A 295 8.432 -7.821 -0.336 1.00 0.33 O ATOM 90 CB ASN A 295 6.431 -6.573 1.706 1.00 0.26 C ATOM 91 CG ASN A 295 7.452 -7.056 2.731 1.00 0.37 C ATOM 92 OD1 ASN A 295 8.396 -7.773 2.409 1.00 1.07 O ATOM 93 ND2 ASN A 295 7.283 -6.646 3.975 1.00 1.25 N ATOM 0 HA ASN A 295 5.245 -7.337 0.092 1.00 0.28 H new ATOM 0 HB2 ASN A 295 6.755 -5.611 1.310 1.00 0.26 H new ATOM 0 HB3 ASN A 295 5.478 -6.407 2.208 1.00 0.26 H new ATOM 0 HD21 ASN A 295 7.946 -6.924 4.698 1.00 1.25 H new ATOM 0 HD22 ASN A 295 6.489 -6.051 4.213 1.00 1.25 H new ATOM 100 N GLU A 296 6.982 -6.627 -1.561 1.00 0.26 N ATOM 101 CA GLU A 296 7.961 -6.318 -2.594 1.00 0.31 C ATOM 102 C GLU A 296 8.861 -5.186 -2.121 1.00 0.23 C ATOM 103 O GLU A 296 8.415 -4.294 -1.396 1.00 0.31 O ATOM 104 CB GLU A 296 7.270 -5.945 -3.908 1.00 0.47 C ATOM 105 CG GLU A 296 6.404 -7.062 -4.467 1.00 0.63 C ATOM 106 CD GLU A 296 5.903 -6.770 -5.865 1.00 0.83 C ATOM 107 OE1 GLU A 296 6.635 -7.066 -6.835 1.00 0.98 O ATOM 108 OE2 GLU A 296 4.766 -6.270 -6.009 1.00 1.11 O ATOM 0 H GLU A 296 6.049 -6.252 -1.735 1.00 0.26 H new ATOM 0 HA GLU A 296 8.569 -7.204 -2.779 1.00 0.31 H new ATOM 0 HB2 GLU A 296 6.653 -5.061 -3.748 1.00 0.47 H new ATOM 0 HB3 GLU A 296 8.026 -5.677 -4.645 1.00 0.47 H new ATOM 0 HG2 GLU A 296 6.977 -7.989 -4.477 1.00 0.63 H new ATOM 0 HG3 GLU A 296 5.552 -7.221 -3.806 1.00 0.63 H new ATOM 115 N ASP A 297 10.125 -5.223 -2.516 1.00 0.22 N ATOM 116 CA ASP A 297 11.092 -4.238 -2.040 1.00 0.20 C ATOM 117 C ASP A 297 11.149 -3.046 -2.979 1.00 0.19 C ATOM 118 O ASP A 297 12.219 -2.470 -3.195 1.00 0.30 O ATOM 119 CB ASP A 297 12.497 -4.834 -1.914 1.00 0.28 C ATOM 120 CG ASP A 297 12.553 -6.113 -1.098 1.00 0.37 C ATOM 121 OD1 ASP A 297 12.032 -6.119 0.039 1.00 0.45 O ATOM 122 OD2 ASP A 297 13.102 -7.117 -1.590 1.00 0.49 O ATOM 0 H ASP A 297 10.505 -5.917 -3.159 1.00 0.22 H new ATOM 0 HA ASP A 297 10.757 -3.919 -1.053 1.00 0.20 H new ATOM 0 HB2 ASP A 297 12.887 -5.034 -2.912 1.00 0.28 H new ATOM 0 HB3 ASP A 297 13.155 -4.095 -1.457 1.00 0.28 H new ATOM 127 N GLU A 298 10.014 -2.680 -3.550 1.00 0.21 N ATOM 128 CA GLU A 298 9.950 -1.523 -4.420 1.00 0.25 C ATOM 129 C GLU A 298 8.659 -0.759 -4.219 1.00 0.25 C ATOM 130 O GLU A 298 7.664 -1.298 -3.743 1.00 0.40 O ATOM 131 CB GLU A 298 10.108 -1.919 -5.893 1.00 0.42 C ATOM 132 CG GLU A 298 9.194 -3.048 -6.364 1.00 0.89 C ATOM 133 CD GLU A 298 7.766 -2.603 -6.642 1.00 1.81 C ATOM 134 OE1 GLU A 298 7.547 -1.885 -7.634 1.00 2.25 O ATOM 135 OE2 GLU A 298 6.859 -2.955 -5.853 1.00 2.53 O ATOM 0 H GLU A 298 9.127 -3.168 -3.426 1.00 0.21 H new ATOM 0 HA GLU A 298 10.782 -0.872 -4.152 1.00 0.25 H new ATOM 0 HB2 GLU A 298 9.922 -1.041 -6.511 1.00 0.42 H new ATOM 0 HB3 GLU A 298 11.143 -2.215 -6.064 1.00 0.42 H new ATOM 0 HG2 GLU A 298 9.611 -3.487 -7.270 1.00 0.89 H new ATOM 0 HG3 GLU A 298 9.180 -3.832 -5.607 1.00 0.89 H new ATOM 142 N CYS A 299 8.721 0.517 -4.521 1.00 0.18 N ATOM 143 CA CYS A 299 7.536 1.340 -4.594 1.00 0.17 C ATOM 144 C CYS A 299 6.966 1.283 -6.003 1.00 0.18 C ATOM 145 O CYS A 299 7.703 1.394 -6.979 1.00 0.21 O ATOM 146 CB CYS A 299 7.882 2.776 -4.224 1.00 0.17 C ATOM 147 SG CYS A 299 6.506 3.957 -4.401 1.00 0.17 S ATOM 0 H CYS A 299 9.590 1.012 -4.722 1.00 0.18 H new ATOM 0 HA CYS A 299 6.790 0.968 -3.892 1.00 0.17 H new ATOM 0 HB2 CYS A 299 8.231 2.797 -3.192 1.00 0.17 H new ATOM 0 HB3 CYS A 299 8.711 3.108 -4.848 1.00 0.17 H new ATOM 0 HG CYS A 299 5.389 3.305 -4.536 1.00 0.17 H new ATOM 152 N ALA A 300 5.652 1.149 -6.101 1.00 0.21 N ATOM 153 CA ALA A 300 4.979 1.073 -7.396 1.00 0.26 C ATOM 154 C ALA A 300 5.095 2.385 -8.163 1.00 0.26 C ATOM 155 O ALA A 300 4.819 2.446 -9.361 1.00 0.31 O ATOM 156 CB ALA A 300 3.519 0.714 -7.206 1.00 0.31 C ATOM 0 H ALA A 300 5.026 1.090 -5.298 1.00 0.21 H new ATOM 0 HA ALA A 300 5.470 0.295 -7.981 1.00 0.26 H new ATOM 0 HB1 ALA A 300 3.028 0.660 -8.178 1.00 0.31 H new ATOM 0 HB2 ALA A 300 3.444 -0.252 -6.708 1.00 0.31 H new ATOM 0 HB3 ALA A 300 3.033 1.476 -6.596 1.00 0.31 H new ATOM 162 N VAL A 301 5.496 3.431 -7.459 1.00 0.22 N ATOM 163 CA VAL A 301 5.648 4.748 -8.053 1.00 0.23 C ATOM 164 C VAL A 301 6.960 4.856 -8.831 1.00 0.25 C ATOM 165 O VAL A 301 6.951 5.134 -10.027 1.00 0.31 O ATOM 166 CB VAL A 301 5.584 5.846 -6.970 1.00 0.20 C ATOM 167 CG1 VAL A 301 5.917 7.217 -7.537 1.00 0.22 C ATOM 168 CG2 VAL A 301 4.209 5.857 -6.322 1.00 0.22 C ATOM 0 H VAL A 301 5.724 3.391 -6.466 1.00 0.22 H new ATOM 0 HA VAL A 301 4.823 4.892 -8.750 1.00 0.23 H new ATOM 0 HB VAL A 301 6.335 5.616 -6.214 1.00 0.20 H new ATOM 0 HG11 VAL A 301 5.861 7.962 -6.744 1.00 0.22 H new ATOM 0 HG12 VAL A 301 6.925 7.204 -7.952 1.00 0.22 H new ATOM 0 HG13 VAL A 301 5.204 7.469 -8.322 1.00 0.22 H new ATOM 0 HG21 VAL A 301 4.173 6.635 -5.559 1.00 0.22 H new ATOM 0 HG22 VAL A 301 3.451 6.056 -7.080 1.00 0.22 H new ATOM 0 HG23 VAL A 301 4.016 4.888 -5.862 1.00 0.22 H new ATOM 178 N CYS A 302 8.081 4.606 -8.163 1.00 0.25 N ATOM 179 CA CYS A 302 9.385 4.838 -8.783 1.00 0.31 C ATOM 180 C CYS A 302 10.268 3.591 -8.812 1.00 0.29 C ATOM 181 O CYS A 302 11.435 3.668 -9.198 1.00 0.33 O ATOM 182 CB CYS A 302 10.105 5.967 -8.051 1.00 0.34 C ATOM 183 SG CYS A 302 10.153 5.756 -6.240 1.00 0.29 S ATOM 0 H CYS A 302 8.117 4.249 -7.208 1.00 0.25 H new ATOM 0 HA CYS A 302 9.200 5.114 -9.821 1.00 0.31 H new ATOM 0 HB2 CYS A 302 11.126 6.038 -8.426 1.00 0.34 H new ATOM 0 HB3 CYS A 302 9.613 6.911 -8.285 1.00 0.34 H new ATOM 0 HG CYS A 302 10.784 6.758 -5.703 1.00 0.29 H new ATOM 188 N ARG A 303 9.711 2.449 -8.401 1.00 0.27 N ATOM 189 CA ARG A 303 10.435 1.171 -8.409 1.00 0.30 C ATOM 190 C ARG A 303 11.695 1.236 -7.553 1.00 0.26 C ATOM 191 O ARG A 303 12.701 0.594 -7.853 1.00 0.29 O ATOM 192 CB ARG A 303 10.789 0.766 -9.841 1.00 0.41 C ATOM 193 CG ARG A 303 9.570 0.483 -10.695 1.00 0.54 C ATOM 194 CD ARG A 303 8.921 -0.835 -10.310 1.00 0.66 C ATOM 195 NE ARG A 303 9.788 -1.975 -10.614 1.00 1.24 N ATOM 196 CZ ARG A 303 9.487 -3.247 -10.342 1.00 1.48 C ATOM 197 NH1 ARG A 303 8.398 -3.544 -9.646 1.00 1.13 N ATOM 198 NH2 ARG A 303 10.306 -4.217 -10.730 1.00 2.38 N ATOM 0 H ARG A 303 8.754 2.382 -8.056 1.00 0.27 H new ATOM 0 HA ARG A 303 9.777 0.416 -7.979 1.00 0.30 H new ATOM 0 HB2 ARG A 303 11.373 1.561 -10.304 1.00 0.41 H new ATOM 0 HB3 ARG A 303 11.422 -0.121 -9.816 1.00 0.41 H new ATOM 0 HG2 ARG A 303 8.849 1.293 -10.583 1.00 0.54 H new ATOM 0 HG3 ARG A 303 9.858 0.456 -11.746 1.00 0.54 H new ATOM 0 HD2 ARG A 303 8.688 -0.829 -9.245 1.00 0.66 H new ATOM 0 HD3 ARG A 303 7.976 -0.944 -10.842 1.00 0.66 H new ATOM 0 HE ARG A 303 10.683 -1.784 -11.064 1.00 1.24 H new ATOM 0 HH11 ARG A 303 7.785 -2.799 -9.315 1.00 1.13 H new ATOM 0 HH12 ARG A 303 8.173 -4.518 -9.441 1.00 1.13 H new ATOM 0 HH21 ARG A 303 11.163 -3.990 -11.235 1.00 2.38 H new ATOM 0 HH22 ARG A 303 10.079 -5.190 -10.524 1.00 2.38 H new ATOM 212 N ASP A 304 11.633 2.013 -6.485 1.00 0.24 N ATOM 213 CA ASP A 304 12.775 2.194 -5.606 1.00 0.27 C ATOM 214 C ASP A 304 12.465 1.602 -4.238 1.00 0.24 C ATOM 215 O ASP A 304 11.354 1.132 -4.006 1.00 0.31 O ATOM 216 CB ASP A 304 13.096 3.679 -5.487 1.00 0.34 C ATOM 217 CG ASP A 304 14.557 3.946 -5.198 1.00 0.77 C ATOM 218 OD1 ASP A 304 15.028 3.539 -4.117 1.00 1.54 O ATOM 219 OD2 ASP A 304 15.238 4.558 -6.039 1.00 1.21 O ATOM 0 H ASP A 304 10.800 2.531 -6.205 1.00 0.24 H new ATOM 0 HA ASP A 304 13.643 1.681 -6.020 1.00 0.27 H new ATOM 0 HB2 ASP A 304 12.817 4.181 -6.413 1.00 0.34 H new ATOM 0 HB3 ASP A 304 12.489 4.114 -4.693 1.00 0.34 H new ATOM 224 N GLY A 305 13.432 1.648 -3.336 1.00 0.27 N ATOM 225 CA GLY A 305 13.270 1.035 -2.035 1.00 0.31 C ATOM 226 C GLY A 305 13.561 2.005 -0.913 1.00 0.35 C ATOM 227 O GLY A 305 13.668 3.209 -1.142 1.00 0.70 O ATOM 0 H GLY A 305 14.333 2.103 -3.483 1.00 0.27 H new ATOM 0 HA2 GLY A 305 12.251 0.660 -1.935 1.00 0.31 H new ATOM 0 HA3 GLY A 305 13.936 0.176 -1.953 1.00 0.31 H new ATOM 231 N GLY A 306 13.688 1.494 0.299 1.00 0.33 N ATOM 232 CA GLY A 306 13.939 2.360 1.425 1.00 0.35 C ATOM 233 C GLY A 306 12.797 2.348 2.413 1.00 0.34 C ATOM 234 O GLY A 306 12.450 1.301 2.962 1.00 0.40 O ATOM 0 H GLY A 306 13.622 0.501 0.522 1.00 0.33 H new ATOM 0 HA2 GLY A 306 14.855 2.047 1.926 1.00 0.35 H new ATOM 0 HA3 GLY A 306 14.101 3.378 1.071 1.00 0.35 H new ATOM 238 N GLU A 307 12.208 3.514 2.626 1.00 0.37 N ATOM 239 CA GLU A 307 11.071 3.661 3.527 1.00 0.42 C ATOM 240 C GLU A 307 9.785 3.244 2.823 1.00 0.33 C ATOM 241 O GLU A 307 9.067 4.071 2.258 1.00 0.39 O ATOM 242 CB GLU A 307 10.985 5.109 4.007 1.00 0.59 C ATOM 243 CG GLU A 307 12.259 5.577 4.687 1.00 0.74 C ATOM 244 CD GLU A 307 12.311 7.076 4.870 1.00 1.17 C ATOM 245 OE1 GLU A 307 12.722 7.781 3.930 1.00 1.91 O ATOM 246 OE2 GLU A 307 11.921 7.556 5.957 1.00 1.51 O ATOM 0 H GLU A 307 12.502 4.384 2.182 1.00 0.37 H new ATOM 0 HA GLU A 307 11.207 3.013 4.393 1.00 0.42 H new ATOM 0 HB2 GLU A 307 10.772 5.757 3.157 1.00 0.59 H new ATOM 0 HB3 GLU A 307 10.150 5.209 4.701 1.00 0.59 H new ATOM 0 HG2 GLU A 307 12.344 5.094 5.660 1.00 0.74 H new ATOM 0 HG3 GLU A 307 13.118 5.258 4.097 1.00 0.74 H new ATOM 253 N LEU A 308 9.511 1.951 2.865 1.00 0.24 N ATOM 254 CA LEU A 308 8.398 1.373 2.132 1.00 0.16 C ATOM 255 C LEU A 308 7.211 1.079 3.040 1.00 0.15 C ATOM 256 O LEU A 308 7.369 0.674 4.190 1.00 0.21 O ATOM 257 CB LEU A 308 8.844 0.086 1.438 1.00 0.16 C ATOM 258 CG LEU A 308 9.862 0.264 0.307 1.00 0.15 C ATOM 259 CD1 LEU A 308 10.396 -1.085 -0.136 1.00 0.18 C ATOM 260 CD2 LEU A 308 9.237 0.988 -0.877 1.00 0.14 C ATOM 0 H LEU A 308 10.051 1.275 3.406 1.00 0.24 H new ATOM 0 HA LEU A 308 8.078 2.104 1.390 1.00 0.16 H new ATOM 0 HB2 LEU A 308 9.272 -0.580 2.187 1.00 0.16 H new ATOM 0 HB3 LEU A 308 7.963 -0.413 1.035 1.00 0.16 H new ATOM 0 HG LEU A 308 10.687 0.868 0.685 1.00 0.15 H new ATOM 0 HD11 LEU A 308 11.118 -0.944 -0.940 1.00 0.18 H new ATOM 0 HD12 LEU A 308 10.882 -1.578 0.706 1.00 0.18 H new ATOM 0 HD13 LEU A 308 9.572 -1.703 -0.493 1.00 0.18 H new ATOM 0 HD21 LEU A 308 9.979 1.102 -1.667 1.00 0.14 H new ATOM 0 HD22 LEU A 308 8.393 0.409 -1.253 1.00 0.14 H new ATOM 0 HD23 LEU A 308 8.890 1.972 -0.560 1.00 0.14 H new ATOM 272 N ILE A 309 6.023 1.300 2.506 1.00 0.12 N ATOM 273 CA ILE A 309 4.789 0.910 3.161 1.00 0.12 C ATOM 274 C ILE A 309 3.995 -0.003 2.225 1.00 0.11 C ATOM 275 O ILE A 309 3.612 0.393 1.126 1.00 0.15 O ATOM 276 CB ILE A 309 3.941 2.140 3.576 1.00 0.13 C ATOM 277 CG1 ILE A 309 2.604 1.697 4.186 1.00 0.15 C ATOM 278 CG2 ILE A 309 3.713 3.076 2.398 1.00 0.14 C ATOM 279 CD1 ILE A 309 1.710 2.848 4.598 1.00 0.21 C ATOM 0 H ILE A 309 5.887 1.756 1.604 1.00 0.12 H new ATOM 0 HA ILE A 309 5.037 0.374 4.077 1.00 0.12 H new ATOM 0 HB ILE A 309 4.499 2.689 4.334 1.00 0.13 H new ATOM 0 HG12 ILE A 309 2.073 1.077 3.463 1.00 0.15 H new ATOM 0 HG13 ILE A 309 2.802 1.073 5.057 1.00 0.15 H new ATOM 0 HG21 ILE A 309 3.115 3.928 2.721 1.00 0.14 H new ATOM 0 HG22 ILE A 309 4.674 3.428 2.022 1.00 0.14 H new ATOM 0 HG23 ILE A 309 3.186 2.543 1.606 1.00 0.14 H new ATOM 0 HD11 ILE A 309 0.784 2.457 5.020 1.00 0.21 H new ATOM 0 HD12 ILE A 309 2.221 3.456 5.345 1.00 0.21 H new ATOM 0 HD13 ILE A 309 1.481 3.461 3.726 1.00 0.21 H new ATOM 291 N CYS A 310 3.791 -1.237 2.647 1.00 0.12 N ATOM 292 CA CYS A 310 3.183 -2.242 1.793 1.00 0.12 C ATOM 293 C CYS A 310 1.737 -2.515 2.198 1.00 0.11 C ATOM 294 O CYS A 310 1.386 -2.479 3.384 1.00 0.12 O ATOM 295 CB CYS A 310 4.013 -3.528 1.848 1.00 0.14 C ATOM 296 SG CYS A 310 3.400 -4.867 0.802 1.00 1.36 S ATOM 0 H CYS A 310 4.038 -1.569 3.579 1.00 0.12 H new ATOM 0 HA CYS A 310 3.168 -1.866 0.770 1.00 0.12 H new ATOM 0 HB2 CYS A 310 5.037 -3.296 1.555 1.00 0.14 H new ATOM 0 HB3 CYS A 310 4.048 -3.878 2.880 1.00 0.14 H new ATOM 0 HG CYS A 310 2.884 -4.369 -0.282 1.00 1.36 H new ATOM 302 N CYS A 311 0.907 -2.765 1.193 1.00 0.11 N ATOM 303 CA CYS A 311 -0.498 -3.100 1.391 1.00 0.12 C ATOM 304 C CYS A 311 -0.608 -4.525 1.891 1.00 0.14 C ATOM 305 O CYS A 311 0.173 -5.363 1.482 1.00 0.17 O ATOM 306 CB CYS A 311 -1.256 -2.954 0.072 1.00 0.16 C ATOM 307 SG CYS A 311 -3.021 -3.409 0.152 1.00 0.20 S ATOM 0 H CYS A 311 1.190 -2.741 0.213 1.00 0.11 H new ATOM 0 HA CYS A 311 -0.932 -2.423 2.126 1.00 0.12 H new ATOM 0 HB2 CYS A 311 -1.176 -1.920 -0.265 1.00 0.16 H new ATOM 0 HB3 CYS A 311 -0.769 -3.573 -0.682 1.00 0.16 H new ATOM 0 HG CYS A 311 -3.216 -4.510 -0.511 1.00 0.20 H new ATOM 312 N ASP A 312 -1.533 -4.793 2.795 1.00 0.19 N ATOM 313 CA ASP A 312 -1.698 -6.153 3.304 1.00 0.26 C ATOM 314 C ASP A 312 -2.068 -7.129 2.185 1.00 0.27 C ATOM 315 O ASP A 312 -1.317 -8.056 1.881 1.00 0.31 O ATOM 316 CB ASP A 312 -2.705 -6.249 4.443 1.00 0.35 C ATOM 317 CG ASP A 312 -2.499 -7.538 5.219 1.00 0.53 C ATOM 318 OD1 ASP A 312 -1.471 -7.676 5.912 1.00 0.66 O ATOM 319 OD2 ASP A 312 -3.393 -8.411 5.159 1.00 0.64 O ATOM 0 H ASP A 312 -2.174 -4.104 3.190 1.00 0.19 H new ATOM 0 HA ASP A 312 -0.727 -6.435 3.712 1.00 0.26 H new ATOM 0 HB2 ASP A 312 -2.594 -5.393 5.109 1.00 0.35 H new ATOM 0 HB3 ASP A 312 -3.719 -6.214 4.045 1.00 0.35 H new ATOM 324 N GLY A 313 -3.241 -6.932 1.596 1.00 0.29 N ATOM 325 CA GLY A 313 -3.735 -7.848 0.580 1.00 0.37 C ATOM 326 C GLY A 313 -3.016 -7.748 -0.762 1.00 0.28 C ATOM 327 O GLY A 313 -3.328 -8.506 -1.683 1.00 0.31 O ATOM 0 H GLY A 313 -3.863 -6.151 1.804 1.00 0.29 H new ATOM 0 HA2 GLY A 313 -3.643 -8.868 0.952 1.00 0.37 H new ATOM 0 HA3 GLY A 313 -4.797 -7.660 0.424 1.00 0.37 H new ATOM 331 N CYS A 314 -2.079 -6.816 -0.892 1.00 0.25 N ATOM 332 CA CYS A 314 -1.306 -6.673 -2.127 1.00 0.24 C ATOM 333 C CYS A 314 0.173 -6.454 -1.817 1.00 0.18 C ATOM 334 O CYS A 314 0.524 -5.537 -1.086 1.00 0.17 O ATOM 335 CB CYS A 314 -1.844 -5.519 -2.974 1.00 0.35 C ATOM 336 SG CYS A 314 -3.524 -5.789 -3.627 1.00 1.34 S ATOM 0 H CYS A 314 -1.834 -6.148 -0.161 1.00 0.25 H new ATOM 0 HA CYS A 314 -1.409 -7.597 -2.696 1.00 0.24 H new ATOM 0 HB2 CYS A 314 -1.842 -4.610 -2.372 1.00 0.35 H new ATOM 0 HB3 CYS A 314 -1.165 -5.349 -3.809 1.00 0.35 H new ATOM 0 HG CYS A 314 -4.381 -5.131 -2.905 1.00 1.34 H new ATOM 341 N PRO A 315 1.063 -7.267 -2.415 1.00 0.22 N ATOM 342 CA PRO A 315 2.499 -7.282 -2.076 1.00 0.23 C ATOM 343 C PRO A 315 3.231 -5.994 -2.445 1.00 0.19 C ATOM 344 O PRO A 315 4.378 -5.793 -2.045 1.00 0.22 O ATOM 345 CB PRO A 315 3.042 -8.452 -2.895 1.00 0.33 C ATOM 346 CG PRO A 315 2.095 -8.594 -4.032 1.00 0.52 C ATOM 347 CD PRO A 315 0.745 -8.228 -3.486 1.00 0.31 C ATOM 0 HA PRO A 315 2.647 -7.376 -1.000 1.00 0.23 H new ATOM 0 HB2 PRO A 315 4.054 -8.252 -3.246 1.00 0.33 H new ATOM 0 HB3 PRO A 315 3.085 -9.364 -2.300 1.00 0.33 H new ATOM 0 HG2 PRO A 315 2.374 -7.939 -4.858 1.00 0.52 H new ATOM 0 HG3 PRO A 315 2.098 -9.613 -4.419 1.00 0.52 H new ATOM 0 HD2 PRO A 315 0.109 -7.782 -4.251 1.00 0.31 H new ATOM 0 HD3 PRO A 315 0.217 -9.100 -3.100 1.00 0.31 H new ATOM 355 N ARG A 316 2.566 -5.127 -3.199 1.00 0.18 N ATOM 356 CA ARG A 316 3.156 -3.857 -3.601 1.00 0.18 C ATOM 357 C ARG A 316 3.446 -2.971 -2.399 1.00 0.14 C ATOM 358 O ARG A 316 2.626 -2.849 -1.483 1.00 0.17 O ATOM 359 CB ARG A 316 2.245 -3.104 -4.567 1.00 0.22 C ATOM 360 CG ARG A 316 2.536 -3.395 -6.026 1.00 0.32 C ATOM 361 CD ARG A 316 1.943 -2.327 -6.926 1.00 0.39 C ATOM 362 NE ARG A 316 2.493 -2.394 -8.280 1.00 0.67 N ATOM 363 CZ ARG A 316 1.836 -2.014 -9.374 1.00 0.87 C ATOM 364 NH1 ARG A 316 0.558 -1.660 -9.298 1.00 1.30 N ATOM 365 NH2 ARG A 316 2.454 -2.004 -10.547 1.00 1.11 N ATOM 0 H ARG A 316 1.618 -5.280 -3.544 1.00 0.18 H new ATOM 0 HA ARG A 316 4.095 -4.093 -4.102 1.00 0.18 H new ATOM 0 HB2 ARG A 316 1.208 -3.364 -4.353 1.00 0.22 H new ATOM 0 HB3 ARG A 316 2.348 -2.033 -4.391 1.00 0.22 H new ATOM 0 HG2 ARG A 316 3.614 -3.448 -6.181 1.00 0.32 H new ATOM 0 HG3 ARG A 316 2.127 -4.369 -6.294 1.00 0.32 H new ATOM 0 HD2 ARG A 316 0.860 -2.446 -6.967 1.00 0.39 H new ATOM 0 HD3 ARG A 316 2.140 -1.343 -6.501 1.00 0.39 H new ATOM 0 HE ARG A 316 3.440 -2.755 -8.393 1.00 0.67 H new ATOM 0 HH11 ARG A 316 0.076 -1.679 -8.399 1.00 1.30 H new ATOM 0 HH12 ARG A 316 0.058 -1.370 -10.138 1.00 1.30 H new ATOM 0 HH21 ARG A 316 3.432 -2.287 -10.611 1.00 1.11 H new ATOM 0 HH22 ARG A 316 1.952 -1.713 -11.386 1.00 1.11 H new ATOM 379 N ALA A 317 4.617 -2.356 -2.412 1.00 0.12 N ATOM 380 CA ALA A 317 4.990 -1.398 -1.393 1.00 0.11 C ATOM 381 C ALA A 317 5.125 -0.021 -2.028 1.00 0.10 C ATOM 382 O ALA A 317 5.203 0.098 -3.254 1.00 0.14 O ATOM 383 CB ALA A 317 6.280 -1.822 -0.704 1.00 0.14 C ATOM 0 H ALA A 317 5.330 -2.508 -3.126 1.00 0.12 H new ATOM 0 HA ALA A 317 4.214 -1.357 -0.628 1.00 0.11 H new ATOM 0 HB1 ALA A 317 6.543 -1.089 0.058 1.00 0.14 H new ATOM 0 HB2 ALA A 317 6.140 -2.797 -0.237 1.00 0.14 H new ATOM 0 HB3 ALA A 317 7.082 -1.884 -1.440 1.00 0.14 H new ATOM 389 N PHE A 318 5.110 1.021 -1.214 1.00 0.11 N ATOM 390 CA PHE A 318 5.148 2.384 -1.724 1.00 0.10 C ATOM 391 C PHE A 318 5.995 3.269 -0.820 1.00 0.11 C ATOM 392 O PHE A 318 6.325 2.887 0.296 1.00 0.14 O ATOM 393 CB PHE A 318 3.729 2.965 -1.793 1.00 0.12 C ATOM 394 CG PHE A 318 2.747 2.144 -2.584 1.00 0.13 C ATOM 395 CD1 PHE A 318 2.087 1.072 -2.005 1.00 0.15 C ATOM 396 CD2 PHE A 318 2.499 2.436 -3.914 1.00 0.18 C ATOM 397 CE1 PHE A 318 1.195 0.314 -2.740 1.00 0.19 C ATOM 398 CE2 PHE A 318 1.609 1.681 -4.650 1.00 0.21 C ATOM 399 CZ PHE A 318 0.910 0.635 -4.024 1.00 0.21 C ATOM 0 H PHE A 318 5.072 0.951 -0.197 1.00 0.11 H new ATOM 0 HA PHE A 318 5.586 2.358 -2.722 1.00 0.10 H new ATOM 0 HB2 PHE A 318 3.349 3.080 -0.778 1.00 0.12 H new ATOM 0 HB3 PHE A 318 3.781 3.963 -2.229 1.00 0.12 H new ATOM 0 HD1 PHE A 318 2.271 0.826 -0.970 1.00 0.15 H new ATOM 0 HD2 PHE A 318 3.009 3.265 -4.382 1.00 0.18 H new ATOM 0 HE1 PHE A 318 0.721 -0.543 -2.285 1.00 0.19 H new ATOM 0 HE2 PHE A 318 1.451 1.892 -5.697 1.00 0.21 H new ATOM 0 HZ PHE A 318 0.150 0.090 -4.564 1.00 0.21 H new ATOM 409 N HIS A 319 6.348 4.445 -1.315 1.00 0.11 N ATOM 410 CA HIS A 319 7.002 5.452 -0.494 1.00 0.12 C ATOM 411 C HIS A 319 5.961 6.433 0.022 1.00 0.12 C ATOM 412 O HIS A 319 4.987 6.712 -0.683 1.00 0.13 O ATOM 413 CB HIS A 319 8.078 6.209 -1.283 1.00 0.14 C ATOM 414 CG HIS A 319 9.298 5.394 -1.585 1.00 0.14 C ATOM 415 ND1 HIS A 319 9.568 4.952 -2.857 1.00 0.16 N ATOM 416 CD2 HIS A 319 10.280 4.976 -0.755 1.00 0.17 C ATOM 417 CE1 HIS A 319 10.700 4.278 -2.771 1.00 0.18 C ATOM 418 NE2 HIS A 319 11.169 4.267 -1.520 1.00 0.18 N ATOM 0 H HIS A 319 6.192 4.726 -2.283 1.00 0.11 H new ATOM 0 HA HIS A 319 7.490 4.948 0.340 1.00 0.12 H new ATOM 0 HB2 HIS A 319 7.647 6.560 -2.221 1.00 0.14 H new ATOM 0 HB3 HIS A 319 8.374 7.093 -0.718 1.00 0.14 H new ATOM 0 HD2 HIS A 319 10.350 5.164 0.306 1.00 0.17 H new ATOM 0 HE1 HIS A 319 11.186 3.796 -3.607 1.00 0.18 H new ATOM 0 HE2 HIS A 319 12.025 3.817 -1.196 1.00 0.18 H new ATOM 426 N LEU A 320 6.155 6.954 1.224 1.00 0.14 N ATOM 427 CA LEU A 320 5.145 7.799 1.855 1.00 0.15 C ATOM 428 C LEU A 320 4.792 8.993 0.973 1.00 0.14 C ATOM 429 O LEU A 320 3.621 9.221 0.671 1.00 0.15 O ATOM 430 CB LEU A 320 5.612 8.280 3.229 1.00 0.18 C ATOM 431 CG LEU A 320 5.744 7.189 4.295 1.00 0.22 C ATOM 432 CD1 LEU A 320 6.151 7.792 5.631 1.00 0.27 C ATOM 433 CD2 LEU A 320 4.436 6.421 4.438 1.00 0.23 C ATOM 0 H LEU A 320 6.997 6.809 1.782 1.00 0.14 H new ATOM 0 HA LEU A 320 4.249 7.192 1.985 1.00 0.15 H new ATOM 0 HB2 LEU A 320 6.578 8.771 3.114 1.00 0.18 H new ATOM 0 HB3 LEU A 320 4.912 9.034 3.589 1.00 0.18 H new ATOM 0 HG LEU A 320 6.522 6.494 3.978 1.00 0.22 H new ATOM 0 HD11 LEU A 320 6.240 7.001 6.375 1.00 0.27 H new ATOM 0 HD12 LEU A 320 7.110 8.299 5.524 1.00 0.27 H new ATOM 0 HD13 LEU A 320 5.395 8.509 5.952 1.00 0.27 H new ATOM 0 HD21 LEU A 320 4.548 5.650 5.200 1.00 0.23 H new ATOM 0 HD22 LEU A 320 3.641 7.107 4.731 1.00 0.23 H new ATOM 0 HD23 LEU A 320 4.181 5.956 3.486 1.00 0.23 H new ATOM 445 N ALA A 321 5.814 9.726 0.539 1.00 0.15 N ATOM 446 CA ALA A 321 5.620 10.934 -0.258 1.00 0.16 C ATOM 447 C ALA A 321 5.263 10.618 -1.710 1.00 0.16 C ATOM 448 O ALA A 321 4.731 11.467 -2.425 1.00 0.20 O ATOM 449 CB ALA A 321 6.870 11.793 -0.207 1.00 0.19 C ATOM 0 H ALA A 321 6.791 9.502 0.728 1.00 0.15 H new ATOM 0 HA ALA A 321 4.780 11.478 0.173 1.00 0.16 H new ATOM 0 HB1 ALA A 321 6.718 12.692 -0.804 1.00 0.19 H new ATOM 0 HB2 ALA A 321 7.077 12.073 0.826 1.00 0.19 H new ATOM 0 HB3 ALA A 321 7.714 11.231 -0.606 1.00 0.19 H new ATOM 455 N CYS A 322 5.568 9.405 -2.148 1.00 0.15 N ATOM 456 CA CYS A 322 5.273 9.002 -3.518 1.00 0.16 C ATOM 457 C CYS A 322 3.800 8.632 -3.665 1.00 0.14 C ATOM 458 O CYS A 322 3.262 8.592 -4.773 1.00 0.18 O ATOM 459 CB CYS A 322 6.169 7.843 -3.957 1.00 0.17 C ATOM 460 SG CYS A 322 7.945 8.256 -3.996 1.00 0.21 S ATOM 0 H CYS A 322 6.017 8.686 -1.580 1.00 0.15 H new ATOM 0 HA CYS A 322 5.481 9.851 -4.170 1.00 0.16 H new ATOM 0 HB2 CYS A 322 6.016 7.002 -3.280 1.00 0.17 H new ATOM 0 HB3 CYS A 322 5.861 7.514 -4.949 1.00 0.17 H new ATOM 0 HG CYS A 322 8.602 7.294 -4.573 1.00 0.21 H new ATOM 465 N LEU A 323 3.150 8.356 -2.543 1.00 0.13 N ATOM 466 CA LEU A 323 1.717 8.110 -2.534 1.00 0.15 C ATOM 467 C LEU A 323 0.945 9.411 -2.654 1.00 0.19 C ATOM 468 O LEU A 323 1.431 10.474 -2.276 1.00 0.20 O ATOM 469 CB LEU A 323 1.308 7.392 -1.252 1.00 0.15 C ATOM 470 CG LEU A 323 1.680 5.914 -1.190 1.00 0.15 C ATOM 471 CD1 LEU A 323 1.483 5.370 0.213 1.00 0.19 C ATOM 472 CD2 LEU A 323 0.838 5.126 -2.178 1.00 0.20 C ATOM 0 H LEU A 323 3.594 8.297 -1.627 1.00 0.13 H new ATOM 0 HA LEU A 323 1.480 7.479 -3.391 1.00 0.15 H new ATOM 0 HB2 LEU A 323 1.768 7.902 -0.406 1.00 0.15 H new ATOM 0 HB3 LEU A 323 0.229 7.484 -1.131 1.00 0.15 H new ATOM 0 HG LEU A 323 2.732 5.810 -1.454 1.00 0.15 H new ATOM 0 HD11 LEU A 323 1.754 4.314 0.235 1.00 0.19 H new ATOM 0 HD12 LEU A 323 2.115 5.922 0.909 1.00 0.19 H new ATOM 0 HD13 LEU A 323 0.439 5.483 0.504 1.00 0.19 H new ATOM 0 HD21 LEU A 323 1.110 4.072 -2.128 1.00 0.20 H new ATOM 0 HD22 LEU A 323 -0.217 5.241 -1.930 1.00 0.20 H new ATOM 0 HD23 LEU A 323 1.016 5.499 -3.187 1.00 0.20 H new ATOM 484 N SER A 324 -0.244 9.319 -3.212 1.00 0.24 N ATOM 485 CA SER A 324 -1.150 10.449 -3.287 1.00 0.30 C ATOM 486 C SER A 324 -2.576 9.970 -3.023 1.00 0.33 C ATOM 487 O SER A 324 -3.135 9.207 -3.815 1.00 0.38 O ATOM 488 CB SER A 324 -1.048 11.125 -4.653 1.00 0.39 C ATOM 489 OG SER A 324 -1.746 12.360 -4.677 1.00 0.93 O ATOM 0 H SER A 324 -0.610 8.462 -3.626 1.00 0.24 H new ATOM 0 HA SER A 324 -0.876 11.184 -2.530 1.00 0.30 H new ATOM 0 HB2 SER A 324 0.000 11.294 -4.899 1.00 0.39 H new ATOM 0 HB3 SER A 324 -1.452 10.463 -5.419 1.00 0.39 H new ATOM 0 HG SER A 324 -1.660 12.767 -5.564 1.00 0.93 H new ATOM 495 N PRO A 325 -3.177 10.389 -1.900 1.00 0.33 N ATOM 496 CA PRO A 325 -2.541 11.290 -0.936 1.00 0.30 C ATOM 497 C PRO A 325 -1.416 10.613 -0.154 1.00 0.26 C ATOM 498 O PRO A 325 -1.540 9.460 0.260 1.00 0.31 O ATOM 499 CB PRO A 325 -3.682 11.675 0.016 1.00 0.35 C ATOM 500 CG PRO A 325 -4.935 11.201 -0.644 1.00 0.61 C ATOM 501 CD PRO A 325 -4.532 10.023 -1.478 1.00 0.40 C ATOM 0 HA PRO A 325 -2.076 12.140 -1.435 1.00 0.30 H new ATOM 0 HB2 PRO A 325 -3.552 11.207 0.992 1.00 0.35 H new ATOM 0 HB3 PRO A 325 -3.709 12.752 0.180 1.00 0.35 H new ATOM 0 HG2 PRO A 325 -5.685 10.919 0.095 1.00 0.61 H new ATOM 0 HG3 PRO A 325 -5.374 11.986 -1.260 1.00 0.61 H new ATOM 0 HD2 PRO A 325 -4.543 9.096 -0.905 1.00 0.40 H new ATOM 0 HD3 PRO A 325 -5.198 9.880 -2.329 1.00 0.40 H new ATOM 509 N PRO A 326 -0.301 11.330 0.033 1.00 0.22 N ATOM 510 CA PRO A 326 0.862 10.816 0.758 1.00 0.20 C ATOM 511 C PRO A 326 0.573 10.624 2.242 1.00 0.21 C ATOM 512 O PRO A 326 -0.220 11.364 2.831 1.00 0.28 O ATOM 513 CB PRO A 326 1.928 11.898 0.557 1.00 0.20 C ATOM 514 CG PRO A 326 1.177 13.138 0.214 1.00 0.42 C ATOM 515 CD PRO A 326 -0.090 12.702 -0.461 1.00 0.27 C ATOM 0 HA PRO A 326 1.166 9.835 0.392 1.00 0.20 H new ATOM 0 HB2 PRO A 326 2.522 12.036 1.460 1.00 0.20 H new ATOM 0 HB3 PRO A 326 2.619 11.625 -0.240 1.00 0.20 H new ATOM 0 HG2 PRO A 326 0.958 13.718 1.110 1.00 0.42 H new ATOM 0 HG3 PRO A 326 1.766 13.777 -0.444 1.00 0.42 H new ATOM 0 HD2 PRO A 326 -0.925 13.353 -0.202 1.00 0.27 H new ATOM 0 HD3 PRO A 326 0.007 12.725 -1.546 1.00 0.27 H new ATOM 523 N LEU A 327 1.211 9.629 2.837 1.00 0.23 N ATOM 524 CA LEU A 327 1.042 9.365 4.260 1.00 0.25 C ATOM 525 C LEU A 327 2.150 10.027 5.066 1.00 0.25 C ATOM 526 O LEU A 327 3.336 9.796 4.829 1.00 0.32 O ATOM 527 CB LEU A 327 1.018 7.861 4.559 1.00 0.29 C ATOM 528 CG LEU A 327 -0.288 7.122 4.230 1.00 0.35 C ATOM 529 CD1 LEU A 327 -1.470 7.789 4.917 1.00 1.03 C ATOM 530 CD2 LEU A 327 -0.519 7.046 2.728 1.00 0.81 C ATOM 0 H LEU A 327 1.849 8.992 2.360 1.00 0.23 H new ATOM 0 HA LEU A 327 0.081 9.788 4.552 1.00 0.25 H new ATOM 0 HB2 LEU A 327 1.828 7.389 4.003 1.00 0.29 H new ATOM 0 HB3 LEU A 327 1.234 7.719 5.618 1.00 0.29 H new ATOM 0 HG LEU A 327 -0.196 6.103 4.606 1.00 0.35 H new ATOM 0 HD11 LEU A 327 -2.385 7.250 4.671 1.00 1.03 H new ATOM 0 HD12 LEU A 327 -1.319 7.774 5.996 1.00 1.03 H new ATOM 0 HD13 LEU A 327 -1.554 8.821 4.576 1.00 1.03 H new ATOM 0 HD21 LEU A 327 -1.451 6.517 2.530 1.00 0.81 H new ATOM 0 HD22 LEU A 327 -0.579 8.054 2.318 1.00 0.81 H new ATOM 0 HD23 LEU A 327 0.308 6.512 2.259 1.00 0.81 H new ATOM 542 N ARG A 328 1.750 10.858 6.016 1.00 0.25 N ATOM 543 CA ARG A 328 2.690 11.549 6.889 1.00 0.29 C ATOM 544 C ARG A 328 3.187 10.622 7.988 1.00 0.28 C ATOM 545 O ARG A 328 4.292 10.784 8.506 1.00 0.34 O ATOM 546 CB ARG A 328 2.024 12.780 7.505 1.00 0.38 C ATOM 547 CG ARG A 328 0.739 12.471 8.262 1.00 0.50 C ATOM 548 CD ARG A 328 0.027 13.741 8.700 1.00 0.93 C ATOM 549 NE ARG A 328 -0.328 14.585 7.562 1.00 1.56 N ATOM 550 CZ ARG A 328 0.005 15.869 7.455 1.00 2.11 C ATOM 551 NH1 ARG A 328 0.696 16.457 8.424 1.00 2.14 N ATOM 552 NH2 ARG A 328 -0.355 16.558 6.380 1.00 3.15 N ATOM 0 H ARG A 328 0.771 11.073 6.204 1.00 0.25 H new ATOM 0 HA ARG A 328 3.545 11.865 6.292 1.00 0.29 H new ATOM 0 HB2 ARG A 328 2.728 13.260 8.184 1.00 0.38 H new ATOM 0 HB3 ARG A 328 1.805 13.497 6.714 1.00 0.38 H new ATOM 0 HG2 ARG A 328 0.076 11.882 7.629 1.00 0.50 H new ATOM 0 HG3 ARG A 328 0.969 11.862 9.136 1.00 0.50 H new ATOM 0 HD2 ARG A 328 -0.875 13.479 9.254 1.00 0.93 H new ATOM 0 HD3 ARG A 328 0.668 14.300 9.381 1.00 0.93 H new ATOM 0 HE ARG A 328 -0.864 14.165 6.803 1.00 1.56 H new ATOM 0 HH11 ARG A 328 0.971 15.925 9.249 1.00 2.14 H new ATOM 0 HH12 ARG A 328 0.952 17.441 8.343 1.00 2.14 H new ATOM 0 HH21 ARG A 328 -0.886 16.104 5.637 1.00 3.15 H new ATOM 0 HH22 ARG A 328 -0.101 17.542 6.296 1.00 3.15 H new ATOM 566 N GLU A 329 2.362 9.646 8.330 1.00 0.26 N ATOM 567 CA GLU A 329 2.677 8.711 9.395 1.00 0.30 C ATOM 568 C GLU A 329 2.188 7.319 9.016 1.00 0.22 C ATOM 569 O GLU A 329 1.266 7.177 8.212 1.00 0.27 O ATOM 570 CB GLU A 329 2.029 9.179 10.702 1.00 0.47 C ATOM 571 CG GLU A 329 0.514 9.312 10.625 1.00 0.71 C ATOM 572 CD GLU A 329 -0.064 10.073 11.800 1.00 1.11 C ATOM 573 OE1 GLU A 329 0.123 9.626 12.951 1.00 1.23 O ATOM 574 OE2 GLU A 329 -0.711 11.119 11.580 1.00 1.57 O ATOM 0 H GLU A 329 1.462 9.481 7.880 1.00 0.26 H new ATOM 0 HA GLU A 329 3.757 8.671 9.540 1.00 0.30 H new ATOM 0 HB2 GLU A 329 2.283 8.475 11.495 1.00 0.47 H new ATOM 0 HB3 GLU A 329 2.455 10.142 10.983 1.00 0.47 H new ATOM 0 HG2 GLU A 329 0.244 9.820 9.699 1.00 0.71 H new ATOM 0 HG3 GLU A 329 0.067 8.319 10.585 1.00 0.71 H new ATOM 581 N ILE A 330 2.826 6.301 9.576 1.00 0.21 N ATOM 582 CA ILE A 330 2.499 4.920 9.261 1.00 0.19 C ATOM 583 C ILE A 330 1.255 4.453 10.003 1.00 0.20 C ATOM 584 O ILE A 330 1.215 4.441 11.237 1.00 0.27 O ATOM 585 CB ILE A 330 3.684 3.980 9.567 1.00 0.25 C ATOM 586 CG1 ILE A 330 4.827 4.263 8.590 1.00 0.28 C ATOM 587 CG2 ILE A 330 3.257 2.520 9.493 1.00 0.26 C ATOM 588 CD1 ILE A 330 4.416 4.150 7.138 1.00 0.26 C ATOM 0 H ILE A 330 3.579 6.409 10.256 1.00 0.21 H new ATOM 0 HA ILE A 330 2.291 4.880 8.192 1.00 0.19 H new ATOM 0 HB ILE A 330 4.030 4.169 10.583 1.00 0.25 H new ATOM 0 HG12 ILE A 330 5.213 5.266 8.774 1.00 0.28 H new ATOM 0 HG13 ILE A 330 5.643 3.567 8.785 1.00 0.28 H new ATOM 0 HG21 ILE A 330 4.111 1.880 9.713 1.00 0.26 H new ATOM 0 HG22 ILE A 330 2.467 2.334 10.221 1.00 0.26 H new ATOM 0 HG23 ILE A 330 2.886 2.300 8.492 1.00 0.26 H new ATOM 0 HD11 ILE A 330 5.273 4.363 6.500 1.00 0.26 H new ATOM 0 HD12 ILE A 330 4.057 3.140 6.939 1.00 0.26 H new ATOM 0 HD13 ILE A 330 3.621 4.865 6.928 1.00 0.26 H new ATOM 600 N PRO A 331 0.225 4.066 9.239 1.00 0.19 N ATOM 601 CA PRO A 331 -1.032 3.565 9.793 1.00 0.23 C ATOM 602 C PRO A 331 -0.840 2.274 10.578 1.00 0.24 C ATOM 603 O PRO A 331 -0.112 1.375 10.153 1.00 0.29 O ATOM 604 CB PRO A 331 -1.913 3.309 8.571 1.00 0.29 C ATOM 605 CG PRO A 331 -1.010 3.332 7.381 1.00 0.27 C ATOM 606 CD PRO A 331 0.222 4.099 7.766 1.00 0.19 C ATOM 0 HA PRO A 331 -1.465 4.277 10.495 1.00 0.23 H new ATOM 0 HB2 PRO A 331 -2.420 2.348 8.654 1.00 0.29 H new ATOM 0 HB3 PRO A 331 -2.687 4.072 8.485 1.00 0.29 H new ATOM 0 HG2 PRO A 331 -0.751 2.318 7.076 1.00 0.27 H new ATOM 0 HG3 PRO A 331 -1.506 3.803 6.532 1.00 0.27 H new ATOM 0 HD2 PRO A 331 1.121 3.639 7.356 1.00 0.19 H new ATOM 0 HD3 PRO A 331 0.187 5.122 7.391 1.00 0.19 H new ATOM 614 N SER A 332 -1.525 2.174 11.702 1.00 0.34 N ATOM 615 CA SER A 332 -1.344 1.055 12.613 1.00 0.45 C ATOM 616 C SER A 332 -2.433 0.008 12.385 1.00 0.37 C ATOM 617 O SER A 332 -3.082 -0.458 13.323 1.00 0.60 O ATOM 618 CB SER A 332 -1.355 1.546 14.064 1.00 0.67 C ATOM 619 OG SER A 332 -0.903 0.540 14.959 1.00 1.66 O ATOM 0 H SER A 332 -2.217 2.858 12.009 1.00 0.34 H new ATOM 0 HA SER A 332 -0.377 0.592 12.417 1.00 0.45 H new ATOM 0 HB2 SER A 332 -0.720 2.427 14.155 1.00 0.67 H new ATOM 0 HB3 SER A 332 -2.365 1.851 14.338 1.00 0.67 H new ATOM 0 HG SER A 332 -1.481 -0.248 14.884 1.00 1.66 H new ATOM 625 N GLY A 333 -2.633 -0.338 11.125 1.00 0.41 N ATOM 626 CA GLY A 333 -3.598 -1.353 10.770 1.00 0.34 C ATOM 627 C GLY A 333 -3.368 -1.854 9.369 1.00 0.36 C ATOM 628 O GLY A 333 -2.343 -1.543 8.757 1.00 0.46 O ATOM 0 H GLY A 333 -2.137 0.072 10.333 1.00 0.41 H new ATOM 0 HA2 GLY A 333 -3.531 -2.184 11.472 1.00 0.34 H new ATOM 0 HA3 GLY A 333 -4.606 -0.946 10.853 1.00 0.34 H new ATOM 632 N THR A 334 -4.307 -2.626 8.860 1.00 0.33 N ATOM 633 CA THR A 334 -4.225 -3.122 7.500 1.00 0.34 C ATOM 634 C THR A 334 -4.349 -1.979 6.500 1.00 0.29 C ATOM 635 O THR A 334 -5.417 -1.386 6.336 1.00 0.35 O ATOM 636 CB THR A 334 -5.308 -4.178 7.229 1.00 0.41 C ATOM 637 OG1 THR A 334 -6.501 -3.851 7.955 1.00 0.58 O ATOM 638 CG2 THR A 334 -4.826 -5.566 7.621 1.00 0.48 C ATOM 0 H THR A 334 -5.139 -2.925 9.369 1.00 0.33 H new ATOM 0 HA THR A 334 -3.249 -3.591 7.378 1.00 0.34 H new ATOM 0 HB THR A 334 -5.524 -4.181 6.161 1.00 0.41 H new ATOM 0 HG1 THR A 334 -7.188 -4.527 7.777 1.00 0.58 H new ATOM 0 HG21 THR A 334 -5.611 -6.294 7.419 1.00 0.48 H new ATOM 0 HG22 THR A 334 -3.938 -5.820 7.042 1.00 0.48 H new ATOM 0 HG23 THR A 334 -4.583 -5.580 8.683 1.00 0.48 H new ATOM 646 N TRP A 335 -3.243 -1.652 5.852 1.00 0.23 N ATOM 647 CA TRP A 335 -3.226 -0.563 4.893 1.00 0.20 C ATOM 648 C TRP A 335 -3.591 -1.088 3.512 1.00 0.17 C ATOM 649 O TRP A 335 -3.198 -2.195 3.135 1.00 0.18 O ATOM 650 CB TRP A 335 -1.856 0.124 4.863 1.00 0.21 C ATOM 651 CG TRP A 335 -1.799 1.269 3.897 1.00 0.20 C ATOM 652 CD1 TRP A 335 -2.213 2.549 4.117 1.00 0.23 C ATOM 653 CD2 TRP A 335 -1.310 1.229 2.555 1.00 0.20 C ATOM 654 NE1 TRP A 335 -2.018 3.305 2.988 1.00 0.24 N ATOM 655 CE2 TRP A 335 -1.464 2.515 2.015 1.00 0.23 C ATOM 656 CE3 TRP A 335 -0.757 0.226 1.760 1.00 0.21 C ATOM 657 CZ2 TRP A 335 -1.088 2.821 0.710 1.00 0.27 C ATOM 658 CZ3 TRP A 335 -0.384 0.530 0.470 1.00 0.26 C ATOM 659 CH2 TRP A 335 -0.552 1.817 -0.046 1.00 0.29 C ATOM 0 H TRP A 335 -2.347 -2.125 5.973 1.00 0.23 H new ATOM 0 HA TRP A 335 -3.963 0.180 5.198 1.00 0.20 H new ATOM 0 HB2 TRP A 335 -1.615 0.486 5.862 1.00 0.21 H new ATOM 0 HB3 TRP A 335 -1.094 -0.608 4.596 1.00 0.21 H new ATOM 0 HD1 TRP A 335 -2.632 2.914 5.043 1.00 0.23 H new ATOM 0 HE1 TRP A 335 -2.248 4.294 2.889 1.00 0.24 H new ATOM 0 HE3 TRP A 335 -0.623 -0.772 2.149 1.00 0.21 H new ATOM 0 HZ2 TRP A 335 -1.215 3.816 0.310 1.00 0.27 H new ATOM 0 HZ3 TRP A 335 0.046 -0.240 -0.154 1.00 0.26 H new ATOM 0 HH2 TRP A 335 -0.252 2.023 -1.063 1.00 0.29 H new ATOM 670 N ARG A 336 -4.336 -0.289 2.765 1.00 0.18 N ATOM 671 CA ARG A 336 -4.811 -0.690 1.452 1.00 0.19 C ATOM 672 C ARG A 336 -4.195 0.185 0.368 1.00 0.21 C ATOM 673 O ARG A 336 -4.165 1.407 0.491 1.00 0.27 O ATOM 674 CB ARG A 336 -6.329 -0.574 1.385 1.00 0.28 C ATOM 675 CG ARG A 336 -7.063 -1.377 2.439 1.00 0.43 C ATOM 676 CD ARG A 336 -8.511 -0.946 2.495 1.00 0.63 C ATOM 677 NE ARG A 336 -9.197 -1.370 3.720 1.00 1.09 N ATOM 678 CZ ARG A 336 -10.351 -0.841 4.150 1.00 1.55 C ATOM 679 NH1 ARG A 336 -10.946 0.122 3.456 1.00 1.85 N ATOM 680 NH2 ARG A 336 -10.913 -1.278 5.269 1.00 1.99 N ATOM 0 H ARG A 336 -4.626 0.647 3.049 1.00 0.18 H new ATOM 0 HA ARG A 336 -4.515 -1.726 1.286 1.00 0.19 H new ATOM 0 HB2 ARG A 336 -6.606 0.475 1.486 1.00 0.28 H new ATOM 0 HB3 ARG A 336 -6.663 -0.899 0.400 1.00 0.28 H new ATOM 0 HG2 ARG A 336 -6.999 -2.441 2.209 1.00 0.43 H new ATOM 0 HG3 ARG A 336 -6.593 -1.233 3.412 1.00 0.43 H new ATOM 0 HD2 ARG A 336 -8.563 0.140 2.416 1.00 0.63 H new ATOM 0 HD3 ARG A 336 -9.038 -1.354 1.632 1.00 0.63 H new ATOM 0 HE ARG A 336 -8.771 -2.111 4.277 1.00 1.09 H new ATOM 0 HH11 ARG A 336 -10.525 0.462 2.592 1.00 1.85 H new ATOM 0 HH12 ARG A 336 -11.824 0.521 3.787 1.00 1.85 H new ATOM 0 HH21 ARG A 336 -10.467 -2.021 5.807 1.00 1.99 H new ATOM 0 HH22 ARG A 336 -11.791 -0.871 5.591 1.00 1.99 H new ATOM 694 N CYS A 337 -3.704 -0.445 -0.689 1.00 0.24 N ATOM 695 CA CYS A 337 -3.173 0.283 -1.836 1.00 0.32 C ATOM 696 C CYS A 337 -4.319 0.796 -2.704 1.00 0.40 C ATOM 697 O CYS A 337 -5.484 0.500 -2.426 1.00 0.37 O ATOM 698 CB CYS A 337 -2.253 -0.616 -2.660 1.00 0.37 C ATOM 699 SG CYS A 337 -3.075 -2.085 -3.354 1.00 0.63 S ATOM 0 H CYS A 337 -3.661 -1.460 -0.778 1.00 0.24 H new ATOM 0 HA CYS A 337 -2.594 1.132 -1.473 1.00 0.32 H new ATOM 0 HB2 CYS A 337 -1.827 -0.032 -3.476 1.00 0.37 H new ATOM 0 HB3 CYS A 337 -1.422 -0.940 -2.033 1.00 0.37 H new ATOM 0 HG CYS A 337 -3.295 -2.947 -2.406 1.00 0.63 H new ATOM 704 N SER A 338 -3.989 1.544 -3.751 1.00 0.53 N ATOM 705 CA SER A 338 -4.989 2.149 -4.626 1.00 0.63 C ATOM 706 C SER A 338 -6.008 1.118 -5.122 1.00 0.62 C ATOM 707 O SER A 338 -7.217 1.358 -5.082 1.00 0.63 O ATOM 708 CB SER A 338 -4.284 2.807 -5.811 1.00 0.81 C ATOM 709 OG SER A 338 -3.139 3.522 -5.373 1.00 1.47 O ATOM 0 H SER A 338 -3.026 1.748 -4.017 1.00 0.53 H new ATOM 0 HA SER A 338 -5.538 2.898 -4.056 1.00 0.63 H new ATOM 0 HB2 SER A 338 -3.991 2.047 -6.535 1.00 0.81 H new ATOM 0 HB3 SER A 338 -4.970 3.484 -6.320 1.00 0.81 H new ATOM 0 HG SER A 338 -2.697 3.936 -6.144 1.00 1.47 H new ATOM 715 N SER A 339 -5.511 -0.036 -5.563 1.00 0.64 N ATOM 716 CA SER A 339 -6.363 -1.106 -6.070 1.00 0.69 C ATOM 717 C SER A 339 -7.406 -1.522 -5.030 1.00 0.59 C ATOM 718 O SER A 339 -8.592 -1.651 -5.338 1.00 0.63 O ATOM 719 CB SER A 339 -5.489 -2.299 -6.453 1.00 0.79 C ATOM 720 OG SER A 339 -4.358 -1.870 -7.198 1.00 1.67 O ATOM 0 H SER A 339 -4.515 -0.253 -5.579 1.00 0.64 H new ATOM 0 HA SER A 339 -6.900 -0.745 -6.948 1.00 0.69 H new ATOM 0 HB2 SER A 339 -5.162 -2.821 -5.554 1.00 0.79 H new ATOM 0 HB3 SER A 339 -6.071 -3.009 -7.041 1.00 0.79 H new ATOM 0 HG SER A 339 -3.808 -2.646 -7.434 1.00 1.67 H new ATOM 726 N CYS A 340 -6.954 -1.713 -3.798 1.00 0.51 N ATOM 727 CA CYS A 340 -7.833 -2.092 -2.697 1.00 0.48 C ATOM 728 C CYS A 340 -8.812 -0.970 -2.352 1.00 0.48 C ATOM 729 O CYS A 340 -9.997 -1.218 -2.127 1.00 0.57 O ATOM 730 CB CYS A 340 -7.004 -2.468 -1.471 1.00 0.45 C ATOM 731 SG CYS A 340 -6.017 -3.985 -1.683 1.00 0.55 S ATOM 0 H CYS A 340 -5.974 -1.611 -3.533 1.00 0.51 H new ATOM 0 HA CYS A 340 -8.417 -2.956 -3.014 1.00 0.48 H new ATOM 0 HB2 CYS A 340 -6.335 -1.642 -1.230 1.00 0.45 H new ATOM 0 HB3 CYS A 340 -7.671 -2.597 -0.619 1.00 0.45 H new ATOM 0 HG CYS A 340 -4.901 -3.872 -1.025 1.00 0.55 H new ATOM 736 N LEU A 341 -8.316 0.265 -2.321 1.00 0.48 N ATOM 737 CA LEU A 341 -9.140 1.420 -1.964 1.00 0.59 C ATOM 738 C LEU A 341 -10.278 1.608 -2.958 1.00 0.69 C ATOM 739 O LEU A 341 -11.372 2.038 -2.597 1.00 0.85 O ATOM 740 CB LEU A 341 -8.291 2.692 -1.914 1.00 0.66 C ATOM 741 CG LEU A 341 -7.207 2.716 -0.835 1.00 0.62 C ATOM 742 CD1 LEU A 341 -6.372 3.984 -0.946 1.00 0.78 C ATOM 743 CD2 LEU A 341 -7.830 2.609 0.550 1.00 0.65 C ATOM 0 H LEU A 341 -7.346 0.493 -2.539 1.00 0.48 H new ATOM 0 HA LEU A 341 -9.563 1.231 -0.977 1.00 0.59 H new ATOM 0 HB2 LEU A 341 -7.816 2.830 -2.885 1.00 0.66 H new ATOM 0 HB3 LEU A 341 -8.953 3.544 -1.759 1.00 0.66 H new ATOM 0 HG LEU A 341 -6.553 1.857 -0.986 1.00 0.62 H new ATOM 0 HD11 LEU A 341 -5.606 3.984 -0.171 1.00 0.78 H new ATOM 0 HD12 LEU A 341 -5.896 4.022 -1.926 1.00 0.78 H new ATOM 0 HD13 LEU A 341 -7.015 4.855 -0.821 1.00 0.78 H new ATOM 0 HD21 LEU A 341 -7.044 2.628 1.305 1.00 0.65 H new ATOM 0 HD22 LEU A 341 -8.507 3.448 0.710 1.00 0.65 H new ATOM 0 HD23 LEU A 341 -8.386 1.675 0.628 1.00 0.65 H new ATOM 957 N ALA B 1 0.305 -1.330 9.046 1.00 0.29 N ATOM 958 CA ALA B 1 0.777 -1.370 7.648 1.00 0.21 C ATOM 959 C ALA B 1 2.050 -2.200 7.553 1.00 0.20 C ATOM 960 O ALA B 1 2.845 -2.231 8.494 1.00 0.28 O ATOM 961 CB ALA B 1 1.015 0.045 7.137 1.00 0.21 C ATOM 0 H1 ALA B 1 -0.669 -1.691 9.094 1.00 0.29 H new ATOM 0 H2 ALA B 1 0.923 -1.921 9.638 1.00 0.29 H new ATOM 0 H3 ALA B 1 0.328 -0.350 9.392 1.00 0.29 H new ATOM 0 HA ALA B 1 0.014 -1.836 7.025 1.00 0.21 H new ATOM 0 HB1 ALA B 1 1.363 0.005 6.105 1.00 0.21 H new ATOM 0 HB2 ALA B 1 0.084 0.610 7.185 1.00 0.21 H new ATOM 0 HB3 ALA B 1 1.768 0.533 7.755 1.00 0.21 H new ATOM 969 N ARG B 2 2.237 -2.880 6.427 1.00 0.18 N ATOM 970 CA ARG B 2 3.406 -3.728 6.238 1.00 0.19 C ATOM 971 C ARG B 2 4.612 -2.872 5.847 1.00 0.23 C ATOM 972 O ARG B 2 4.924 -2.713 4.671 1.00 0.61 O ATOM 973 CB ARG B 2 3.110 -4.813 5.187 1.00 0.21 C ATOM 974 CG ARG B 2 4.297 -5.711 4.878 1.00 0.24 C ATOM 975 CD ARG B 2 3.887 -7.038 4.265 1.00 0.33 C ATOM 976 NE ARG B 2 2.989 -6.915 3.121 1.00 0.32 N ATOM 977 CZ ARG B 2 1.860 -7.612 2.997 1.00 0.44 C ATOM 978 NH1 ARG B 2 1.288 -8.167 4.066 1.00 0.54 N ATOM 979 NH2 ARG B 2 1.262 -7.689 1.819 1.00 0.69 N ATOM 0 H ARG B 2 1.596 -2.860 5.634 1.00 0.18 H new ATOM 0 HA ARG B 2 3.645 -4.234 7.174 1.00 0.19 H new ATOM 0 HB2 ARG B 2 2.282 -5.429 5.538 1.00 0.21 H new ATOM 0 HB3 ARG B 2 2.781 -4.332 4.266 1.00 0.21 H new ATOM 0 HG2 ARG B 2 4.970 -5.193 4.195 1.00 0.24 H new ATOM 0 HG3 ARG B 2 4.855 -5.897 5.796 1.00 0.24 H new ATOM 0 HD2 ARG B 2 4.783 -7.574 3.953 1.00 0.33 H new ATOM 0 HD3 ARG B 2 3.402 -7.645 5.030 1.00 0.33 H new ATOM 0 HE ARG B 2 3.238 -6.262 2.378 1.00 0.32 H new ATOM 0 HH11 ARG B 2 1.715 -8.059 4.986 1.00 0.54 H new ATOM 0 HH12 ARG B 2 0.424 -8.699 3.963 1.00 0.54 H new ATOM 0 HH21 ARG B 2 1.665 -7.216 1.010 1.00 0.69 H new ATOM 0 HH22 ARG B 2 0.398 -8.221 1.720 1.00 0.69 H new ATOM 993 N THR B 3 5.272 -2.306 6.845 1.00 0.29 N ATOM 994 CA THR B 3 6.361 -1.372 6.609 1.00 0.30 C ATOM 995 C THR B 3 7.688 -2.075 6.350 1.00 0.31 C ATOM 996 O THR B 3 7.967 -3.146 6.898 1.00 0.38 O ATOM 997 CB THR B 3 6.516 -0.397 7.785 1.00 0.33 C ATOM 998 OG1 THR B 3 6.242 -1.064 9.027 1.00 0.95 O ATOM 999 CG2 THR B 3 5.581 0.784 7.618 1.00 0.70 C ATOM 0 H THR B 3 5.071 -2.478 7.830 1.00 0.29 H new ATOM 0 HA THR B 3 6.097 -0.816 5.710 1.00 0.30 H new ATOM 0 HB THR B 3 7.544 -0.035 7.798 1.00 0.33 H new ATOM 0 HG1 THR B 3 6.346 -0.431 9.768 1.00 0.95 H new ATOM 0 HG21 THR B 3 5.703 1.466 8.459 1.00 0.70 H new ATOM 0 HG22 THR B 3 5.816 1.306 6.691 1.00 0.70 H new ATOM 0 HG23 THR B 3 4.551 0.430 7.584 1.00 0.70 H new ATOM 1007 N LYS B 4 8.502 -1.453 5.515 1.00 0.28 N ATOM 1008 CA LYS B 4 9.790 -1.999 5.135 1.00 0.30 C ATOM 1009 C LYS B 4 10.871 -0.940 5.290 1.00 0.34 C ATOM 1010 O LYS B 4 10.647 0.233 5.000 1.00 0.37 O ATOM 1011 CB LYS B 4 9.755 -2.481 3.681 1.00 0.30 C ATOM 1012 CG LYS B 4 8.695 -3.535 3.408 1.00 0.34 C ATOM 1013 CD LYS B 4 8.579 -3.847 1.925 1.00 0.40 C ATOM 1014 CE LYS B 4 9.884 -4.368 1.341 1.00 0.54 C ATOM 1015 NZ LYS B 4 10.282 -5.688 1.901 1.00 0.75 N ATOM 0 H LYS B 4 8.287 -0.555 5.082 1.00 0.28 H new ATOM 0 HA LYS B 4 10.014 -2.844 5.787 1.00 0.30 H new ATOM 0 HB2 LYS B 4 9.579 -1.625 3.029 1.00 0.30 H new ATOM 0 HB3 LYS B 4 10.732 -2.886 3.419 1.00 0.30 H new ATOM 0 HG2 LYS B 4 8.940 -4.447 3.953 1.00 0.34 H new ATOM 0 HG3 LYS B 4 7.732 -3.188 3.783 1.00 0.34 H new ATOM 0 HD2 LYS B 4 7.794 -4.587 1.772 1.00 0.40 H new ATOM 0 HD3 LYS B 4 8.277 -2.947 1.389 1.00 0.40 H new ATOM 0 HE2 LYS B 4 9.784 -4.453 0.259 1.00 0.54 H new ATOM 0 HE3 LYS B 4 10.676 -3.644 1.532 1.00 0.54 H new ATOM 0 HZ1 LYS B 4 11.159 -6.009 1.443 1.00 0.75 H new ATOM 0 HZ2 LYS B 4 10.439 -5.598 2.925 1.00 0.75 H new ATOM 0 HZ3 LYS B 4 9.526 -6.381 1.727 1.00 0.75 H new