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 25:sc= -0.727! USER MOD Set 1.2: A 314 CYS SG : rot 93:sc= 1.42 USER MOD Set 1.3: A 337 CYS SG : rot -69:sc= 0.251 USER MOD Set 1.4: A 339 SER OG : rot 180:sc= 0.025 USER MOD Set 1.5: A 340 CYS SG : rot 143:sc= 2.34 USER MOD Set 2.1: A 302 CYS SG : rot 180:sc= 0.0535 USER MOD Set 2.2: A 319 HIS : no HD1:sc= -2.31! C(o=-4.9!,f=-7.6!) USER MOD Set 2.3: A 322 CYS SG : rot -170:sc= -2.63! USER MOD Set 3.1: A 295 ASN : amide:sc= -1.74! C(o=0.64!,f=-10!) USER MOD Set 3.2: B 4 LYS NZ :NH3+ 152:sc= 2.38 (180deg=1.07) USER MOD Single : A 299 CYS SG : rot -175:sc= -4.11! USER MOD Single : A 310 CYS SG : rot 30:sc= -2.21! 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= 0.0472 USER MOD Single : A 338 SER OG : rot 180:sc= 0.0135 USER MOD Single : B 1 ALA N :NH3+ -115:sc= 1.58 (180deg=0.0197) USER MOD Single : B 3 THR OG1 : rot 140:sc= 0.0182 USER MOD ----------------------------------------------------------------- ATOM 86 N ASN A 295 6.045 -8.860 0.171 1.00 0.40 N ATOM 87 CA ASN A 295 6.054 -7.424 -0.029 1.00 0.28 C ATOM 88 C ASN A 295 7.196 -7.040 -0.952 1.00 0.27 C ATOM 89 O ASN A 295 8.308 -7.558 -0.828 1.00 0.33 O ATOM 90 CB ASN A 295 6.202 -6.702 1.310 1.00 0.26 C ATOM 91 CG ASN A 295 7.067 -7.456 2.305 1.00 0.37 C ATOM 92 OD1 ASN A 295 8.281 -7.290 2.338 1.00 1.07 O ATOM 93 ND2 ASN A 295 6.449 -8.286 3.131 1.00 1.25 N ATOM 0 HA ASN A 295 5.109 -7.127 -0.484 1.00 0.28 H new ATOM 0 HB2 ASN A 295 6.633 -5.716 1.138 1.00 0.26 H new ATOM 0 HB3 ASN A 295 5.214 -6.546 1.743 1.00 0.26 H new ATOM 0 HD21 ASN A 295 6.985 -8.811 3.822 1.00 1.25 H new ATOM 0 HD22 ASN A 295 5.437 -8.400 3.076 1.00 1.25 H new ATOM 100 N GLU A 296 6.914 -6.153 -1.892 1.00 0.26 N ATOM 101 CA GLU A 296 7.937 -5.672 -2.807 1.00 0.31 C ATOM 102 C GLU A 296 8.909 -4.769 -2.078 1.00 0.23 C ATOM 103 O GLU A 296 8.506 -3.939 -1.266 1.00 0.31 O ATOM 104 CB GLU A 296 7.332 -4.909 -3.983 1.00 0.47 C ATOM 105 CG GLU A 296 6.459 -5.756 -4.886 1.00 0.63 C ATOM 106 CD GLU A 296 6.256 -5.110 -6.237 1.00 0.83 C ATOM 107 OE1 GLU A 296 5.659 -4.016 -6.297 1.00 1.11 O ATOM 108 OE2 GLU A 296 6.723 -5.680 -7.246 1.00 0.98 O ATOM 0 H GLU A 296 5.988 -5.752 -2.042 1.00 0.26 H new ATOM 0 HA GLU A 296 8.459 -6.546 -3.196 1.00 0.31 H new ATOM 0 HB2 GLU A 296 6.740 -4.079 -3.598 1.00 0.47 H new ATOM 0 HB3 GLU A 296 8.138 -4.477 -4.576 1.00 0.47 H new ATOM 0 HG2 GLU A 296 6.916 -6.737 -5.017 1.00 0.63 H new ATOM 0 HG3 GLU A 296 5.491 -5.916 -4.410 1.00 0.63 H new ATOM 115 N ASP A 297 10.186 -4.936 -2.364 1.00 0.22 N ATOM 116 CA ASP A 297 11.214 -4.110 -1.754 1.00 0.20 C ATOM 117 C ASP A 297 11.453 -2.879 -2.608 1.00 0.19 C ATOM 118 O ASP A 297 12.435 -2.155 -2.427 1.00 0.30 O ATOM 119 CB ASP A 297 12.511 -4.895 -1.577 1.00 0.28 C ATOM 120 CG ASP A 297 12.313 -6.175 -0.791 1.00 0.37 C ATOM 121 OD1 ASP A 297 12.330 -6.126 0.459 1.00 0.45 O ATOM 122 OD2 ASP A 297 12.123 -7.235 -1.417 1.00 0.49 O ATOM 0 H ASP A 297 10.538 -5.637 -3.016 1.00 0.22 H new ATOM 0 HA ASP A 297 10.872 -3.801 -0.766 1.00 0.20 H new ATOM 0 HB2 ASP A 297 12.923 -5.135 -2.557 1.00 0.28 H new ATOM 0 HB3 ASP A 297 13.244 -4.269 -1.067 1.00 0.28 H new ATOM 127 N GLU A 298 10.537 -2.650 -3.542 1.00 0.21 N ATOM 128 CA GLU A 298 10.553 -1.461 -4.363 1.00 0.25 C ATOM 129 C GLU A 298 9.156 -0.864 -4.384 1.00 0.25 C ATOM 130 O GLU A 298 8.156 -1.581 -4.345 1.00 0.40 O ATOM 131 CB GLU A 298 10.989 -1.733 -5.808 1.00 0.42 C ATOM 132 CG GLU A 298 12.231 -2.603 -5.970 1.00 0.89 C ATOM 133 CD GLU A 298 11.983 -4.076 -5.701 1.00 1.81 C ATOM 134 OE1 GLU A 298 11.041 -4.639 -6.292 1.00 2.25 O ATOM 135 OE2 GLU A 298 12.724 -4.675 -4.895 1.00 2.53 O ATOM 0 H GLU A 298 9.767 -3.287 -3.746 1.00 0.21 H new ATOM 0 HA GLU A 298 11.281 -0.777 -3.926 1.00 0.25 H new ATOM 0 HB2 GLU A 298 10.162 -2.210 -6.334 1.00 0.42 H new ATOM 0 HB3 GLU A 298 11.170 -0.777 -6.300 1.00 0.42 H new ATOM 0 HG2 GLU A 298 12.615 -2.487 -6.983 1.00 0.89 H new ATOM 0 HG3 GLU A 298 13.006 -2.244 -5.293 1.00 0.89 H new ATOM 142 N CYS A 299 9.103 0.445 -4.436 1.00 0.18 N ATOM 143 CA CYS A 299 7.846 1.168 -4.475 1.00 0.17 C ATOM 144 C CYS A 299 7.157 0.982 -5.821 1.00 0.18 C ATOM 145 O CYS A 299 7.799 0.998 -6.864 1.00 0.21 O ATOM 146 CB CYS A 299 8.104 2.649 -4.214 1.00 0.17 C ATOM 147 SG CYS A 299 6.630 3.710 -4.340 1.00 0.17 S ATOM 0 H CYS A 299 9.929 1.044 -4.453 1.00 0.18 H new ATOM 0 HA CYS A 299 7.188 0.773 -3.701 1.00 0.17 H new ATOM 0 HB2 CYS A 299 8.531 2.760 -3.217 1.00 0.17 H new ATOM 0 HB3 CYS A 299 8.853 3.004 -4.922 1.00 0.17 H new ATOM 0 HG CYS A 299 6.978 4.955 -4.203 1.00 0.17 H new ATOM 152 N ALA A 300 5.845 0.801 -5.788 1.00 0.21 N ATOM 153 CA ALA A 300 5.048 0.666 -7.004 1.00 0.26 C ATOM 154 C ALA A 300 5.111 1.934 -7.852 1.00 0.26 C ATOM 155 O ALA A 300 4.867 1.900 -9.054 1.00 0.31 O ATOM 156 CB ALA A 300 3.607 0.343 -6.653 1.00 0.31 C ATOM 0 H ALA A 300 5.304 0.744 -4.925 1.00 0.21 H new ATOM 0 HA ALA A 300 5.466 -0.153 -7.590 1.00 0.26 H new ATOM 0 HB1 ALA A 300 3.023 0.245 -7.568 1.00 0.31 H new ATOM 0 HB2 ALA A 300 3.569 -0.593 -6.096 1.00 0.31 H new ATOM 0 HB3 ALA A 300 3.193 1.145 -6.042 1.00 0.31 H new ATOM 162 N VAL A 301 5.440 3.046 -7.208 1.00 0.22 N ATOM 163 CA VAL A 301 5.527 4.333 -7.882 1.00 0.23 C ATOM 164 C VAL A 301 6.803 4.443 -8.721 1.00 0.25 C ATOM 165 O VAL A 301 6.738 4.584 -9.941 1.00 0.31 O ATOM 166 CB VAL A 301 5.466 5.493 -6.856 1.00 0.20 C ATOM 167 CG1 VAL A 301 5.742 6.837 -7.511 1.00 0.22 C ATOM 168 CG2 VAL A 301 4.113 5.516 -6.161 1.00 0.22 C ATOM 0 H VAL A 301 5.653 3.081 -6.211 1.00 0.22 H new ATOM 0 HA VAL A 301 4.672 4.407 -8.554 1.00 0.23 H new ATOM 0 HB VAL A 301 6.245 5.317 -6.115 1.00 0.20 H new ATOM 0 HG11 VAL A 301 5.690 7.625 -6.760 1.00 0.22 H new ATOM 0 HG12 VAL A 301 6.736 6.826 -7.958 1.00 0.22 H new ATOM 0 HG13 VAL A 301 4.998 7.024 -8.285 1.00 0.22 H new ATOM 0 HG21 VAL A 301 4.086 6.336 -5.444 1.00 0.22 H new ATOM 0 HG22 VAL A 301 3.326 5.656 -6.902 1.00 0.22 H new ATOM 0 HG23 VAL A 301 3.956 4.572 -5.639 1.00 0.22 H new ATOM 178 N CYS A 302 7.961 4.358 -8.074 1.00 0.25 N ATOM 179 CA CYS A 302 9.232 4.605 -8.758 1.00 0.31 C ATOM 180 C CYS A 302 10.152 3.380 -8.762 1.00 0.29 C ATOM 181 O CYS A 302 11.273 3.444 -9.266 1.00 0.33 O ATOM 182 CB CYS A 302 9.935 5.785 -8.091 1.00 0.34 C ATOM 183 SG CYS A 302 9.973 5.669 -6.272 1.00 0.29 S ATOM 0 H CYS A 302 8.049 4.122 -7.086 1.00 0.25 H new ATOM 0 HA CYS A 302 9.009 4.831 -9.801 1.00 0.31 H new ATOM 0 HB2 CYS A 302 10.957 5.849 -8.465 1.00 0.34 H new ATOM 0 HB3 CYS A 302 9.432 6.708 -8.379 1.00 0.34 H new ATOM 0 HG CYS A 302 10.587 6.705 -5.784 1.00 0.29 H new ATOM 188 N ARG A 303 9.666 2.267 -8.206 1.00 0.27 N ATOM 189 CA ARG A 303 10.442 1.020 -8.088 1.00 0.30 C ATOM 190 C ARG A 303 11.746 1.248 -7.319 1.00 0.26 C ATOM 191 O ARG A 303 12.740 0.555 -7.527 1.00 0.29 O ATOM 192 CB ARG A 303 10.726 0.414 -9.469 1.00 0.41 C ATOM 193 CG ARG A 303 9.482 0.268 -10.339 1.00 0.54 C ATOM 194 CD ARG A 303 8.380 -0.520 -9.648 1.00 0.66 C ATOM 195 NE ARG A 303 8.640 -1.962 -9.608 1.00 1.24 N ATOM 196 CZ ARG A 303 8.046 -2.799 -8.753 1.00 1.48 C ATOM 197 NH1 ARG A 303 7.260 -2.323 -7.793 1.00 1.13 N ATOM 198 NH2 ARG A 303 8.250 -4.107 -8.845 1.00 2.38 N ATOM 0 H ARG A 303 8.723 2.200 -7.823 1.00 0.27 H new ATOM 0 HA ARG A 303 9.838 0.310 -7.523 1.00 0.30 H new ATOM 0 HB2 ARG A 303 11.451 1.040 -9.989 1.00 0.41 H new ATOM 0 HB3 ARG A 303 11.185 -0.566 -9.339 1.00 0.41 H new ATOM 0 HG2 ARG A 303 9.107 1.257 -10.601 1.00 0.54 H new ATOM 0 HG3 ARG A 303 9.750 -0.229 -11.271 1.00 0.54 H new ATOM 0 HD2 ARG A 303 8.262 -0.150 -8.629 1.00 0.66 H new ATOM 0 HD3 ARG A 303 7.436 -0.342 -10.164 1.00 0.66 H new ATOM 0 HE ARG A 303 9.313 -2.348 -10.271 1.00 1.24 H new ATOM 0 HH11 ARG A 303 7.110 -1.318 -7.709 1.00 1.13 H new ATOM 0 HH12 ARG A 303 6.807 -2.963 -7.141 1.00 1.13 H new ATOM 0 HH21 ARG A 303 8.863 -4.478 -9.571 1.00 2.38 H new ATOM 0 HH22 ARG A 303 7.794 -4.742 -8.190 1.00 2.38 H new ATOM 212 N ASP A 304 11.709 2.211 -6.410 1.00 0.24 N ATOM 213 CA ASP A 304 12.843 2.510 -5.544 1.00 0.27 C ATOM 214 C ASP A 304 12.605 1.847 -4.190 1.00 0.24 C ATOM 215 O ASP A 304 11.485 1.439 -3.896 1.00 0.31 O ATOM 216 CB ASP A 304 12.994 4.025 -5.381 1.00 0.34 C ATOM 217 CG ASP A 304 14.393 4.447 -4.966 1.00 0.77 C ATOM 218 OD1 ASP A 304 14.895 3.962 -3.934 1.00 1.21 O ATOM 219 OD2 ASP A 304 15.001 5.273 -5.676 1.00 1.54 O ATOM 0 H ASP A 304 10.896 2.806 -6.251 1.00 0.24 H new ATOM 0 HA ASP A 304 13.763 2.125 -5.984 1.00 0.27 H new ATOM 0 HB2 ASP A 304 12.739 4.512 -6.322 1.00 0.34 H new ATOM 0 HB3 ASP A 304 12.280 4.377 -4.636 1.00 0.34 H new ATOM 224 N GLY A 305 13.634 1.753 -3.366 1.00 0.27 N ATOM 225 CA GLY A 305 13.511 1.050 -2.106 1.00 0.31 C ATOM 226 C GLY A 305 13.704 1.965 -0.919 1.00 0.35 C ATOM 227 O GLY A 305 13.755 3.187 -1.072 1.00 0.70 O ATOM 0 H GLY A 305 14.555 2.152 -3.546 1.00 0.27 H new ATOM 0 HA2 GLY A 305 12.527 0.584 -2.047 1.00 0.31 H new ATOM 0 HA3 GLY A 305 14.247 0.247 -2.067 1.00 0.31 H new ATOM 231 N GLY A 306 13.805 1.385 0.265 1.00 0.33 N ATOM 232 CA GLY A 306 14.035 2.176 1.450 1.00 0.35 C ATOM 233 C GLY A 306 12.858 2.166 2.390 1.00 0.34 C ATOM 234 O GLY A 306 12.447 1.112 2.874 1.00 0.40 O ATOM 0 H GLY A 306 13.732 0.380 0.425 1.00 0.33 H new ATOM 0 HA2 GLY A 306 14.914 1.797 1.971 1.00 0.35 H new ATOM 0 HA3 GLY A 306 14.255 3.203 1.160 1.00 0.35 H new ATOM 238 N GLU A 307 12.315 3.345 2.631 1.00 0.37 N ATOM 239 CA GLU A 307 11.196 3.516 3.545 1.00 0.42 C ATOM 240 C GLU A 307 9.885 3.203 2.833 1.00 0.33 C ATOM 241 O GLU A 307 9.245 4.073 2.241 1.00 0.39 O ATOM 242 CB GLU A 307 11.215 4.940 4.099 1.00 0.59 C ATOM 243 CG GLU A 307 12.542 5.278 4.763 1.00 0.74 C ATOM 244 CD GLU A 307 12.666 6.732 5.152 1.00 1.17 C ATOM 245 OE1 GLU A 307 13.101 7.538 4.305 1.00 1.91 O ATOM 246 OE2 GLU A 307 12.362 7.069 6.314 1.00 1.51 O ATOM 0 H GLU A 307 12.636 4.212 2.200 1.00 0.37 H new ATOM 0 HA GLU A 307 11.285 2.822 4.380 1.00 0.42 H new ATOM 0 HB2 GLU A 307 11.025 5.646 3.290 1.00 0.59 H new ATOM 0 HB3 GLU A 307 10.408 5.058 4.822 1.00 0.59 H new ATOM 0 HG2 GLU A 307 12.662 4.660 5.653 1.00 0.74 H new ATOM 0 HG3 GLU A 307 13.355 5.021 4.084 1.00 0.74 H new ATOM 253 N LEU A 308 9.513 1.938 2.901 1.00 0.24 N ATOM 254 CA LEU A 308 8.380 1.409 2.160 1.00 0.16 C ATOM 255 C LEU A 308 7.191 1.144 3.066 1.00 0.15 C ATOM 256 O LEU A 308 7.343 0.860 4.251 1.00 0.21 O ATOM 257 CB LEU A 308 8.778 0.107 1.467 1.00 0.16 C ATOM 258 CG LEU A 308 9.810 0.246 0.350 1.00 0.15 C ATOM 259 CD1 LEU A 308 10.320 -1.117 -0.052 1.00 0.18 C ATOM 260 CD2 LEU A 308 9.217 0.962 -0.854 1.00 0.14 C ATOM 0 H LEU A 308 9.991 1.243 3.475 1.00 0.24 H new ATOM 0 HA LEU A 308 8.090 2.158 1.423 1.00 0.16 H new ATOM 0 HB2 LEU A 308 9.171 -0.578 2.218 1.00 0.16 H new ATOM 0 HB3 LEU A 308 7.881 -0.353 1.054 1.00 0.16 H new ATOM 0 HG LEU A 308 10.642 0.844 0.723 1.00 0.15 H new ATOM 0 HD11 LEU A 308 11.056 -1.010 -0.849 1.00 0.18 H new ATOM 0 HD12 LEU A 308 10.784 -1.600 0.808 1.00 0.18 H new ATOM 0 HD13 LEU A 308 9.489 -1.727 -0.405 1.00 0.18 H new ATOM 0 HD21 LEU A 308 9.973 1.048 -1.635 1.00 0.14 H new ATOM 0 HD22 LEU A 308 8.367 0.394 -1.233 1.00 0.14 H new ATOM 0 HD23 LEU A 308 8.886 1.958 -0.559 1.00 0.14 H new ATOM 272 N ILE A 309 6.013 1.248 2.492 1.00 0.12 N ATOM 273 CA ILE A 309 4.790 0.861 3.155 1.00 0.12 C ATOM 274 C ILE A 309 3.972 -0.012 2.208 1.00 0.11 C ATOM 275 O ILE A 309 3.546 0.432 1.142 1.00 0.15 O ATOM 276 CB ILE A 309 3.977 2.091 3.623 1.00 0.13 C ATOM 277 CG1 ILE A 309 2.630 1.658 4.202 1.00 0.15 C ATOM 278 CG2 ILE A 309 3.785 3.093 2.491 1.00 0.14 C ATOM 279 CD1 ILE A 309 1.804 2.811 4.717 1.00 0.21 C ATOM 0 H ILE A 309 5.877 1.606 1.547 1.00 0.12 H new ATOM 0 HA ILE A 309 5.038 0.294 4.052 1.00 0.12 H new ATOM 0 HB ILE A 309 4.545 2.588 4.410 1.00 0.13 H new ATOM 0 HG12 ILE A 309 2.065 1.130 3.434 1.00 0.15 H new ATOM 0 HG13 ILE A 309 2.802 0.952 5.014 1.00 0.15 H new ATOM 0 HG21 ILE A 309 3.210 3.945 2.853 1.00 0.14 H new ATOM 0 HG22 ILE A 309 4.758 3.435 2.139 1.00 0.14 H new ATOM 0 HG23 ILE A 309 3.249 2.616 1.670 1.00 0.14 H new ATOM 0 HD11 ILE A 309 0.861 2.434 5.114 1.00 0.21 H new ATOM 0 HD12 ILE A 309 2.351 3.326 5.507 1.00 0.21 H new ATOM 0 HD13 ILE A 309 1.603 3.507 3.902 1.00 0.21 H new ATOM 291 N CYS A 310 3.801 -1.266 2.581 1.00 0.12 N ATOM 292 CA CYS A 310 3.183 -2.240 1.702 1.00 0.12 C ATOM 293 C CYS A 310 1.741 -2.510 2.115 1.00 0.11 C ATOM 294 O CYS A 310 1.395 -2.442 3.298 1.00 0.12 O ATOM 295 CB CYS A 310 3.994 -3.538 1.709 1.00 0.14 C ATOM 296 SG CYS A 310 3.379 -4.813 0.588 1.00 1.36 S ATOM 0 H CYS A 310 4.082 -1.635 3.489 1.00 0.12 H new ATOM 0 HA CYS A 310 3.172 -1.834 0.690 1.00 0.12 H new ATOM 0 HB2 CYS A 310 5.026 -3.308 1.445 1.00 0.14 H new ATOM 0 HB3 CYS A 310 4.006 -3.939 2.723 1.00 0.14 H new ATOM 0 HG CYS A 310 2.810 -4.252 -0.437 1.00 1.36 H new ATOM 302 N CYS A 311 0.909 -2.791 1.124 1.00 0.11 N ATOM 303 CA CYS A 311 -0.495 -3.087 1.350 1.00 0.12 C ATOM 304 C CYS A 311 -0.672 -4.484 1.936 1.00 0.14 C ATOM 305 O CYS A 311 0.167 -5.363 1.731 1.00 0.17 O ATOM 306 CB CYS A 311 -1.266 -2.966 0.034 1.00 0.16 C ATOM 307 SG CYS A 311 -3.039 -3.366 0.154 1.00 0.20 S ATOM 0 H CYS A 311 1.188 -2.820 0.143 1.00 0.11 H new ATOM 0 HA CYS A 311 -0.889 -2.367 2.068 1.00 0.12 H new ATOM 0 HB2 CYS A 311 -1.161 -1.948 -0.341 1.00 0.16 H new ATOM 0 HB3 CYS A 311 -0.807 -3.626 -0.703 1.00 0.16 H new ATOM 0 HG CYS A 311 -3.446 -3.171 1.373 1.00 0.20 H new ATOM 312 N ASP A 312 -1.740 -4.674 2.693 1.00 0.19 N ATOM 313 CA ASP A 312 -2.042 -5.983 3.258 1.00 0.26 C ATOM 314 C ASP A 312 -2.240 -7.029 2.158 1.00 0.27 C ATOM 315 O ASP A 312 -1.419 -7.934 1.994 1.00 0.31 O ATOM 316 CB ASP A 312 -3.270 -5.937 4.166 1.00 0.35 C ATOM 317 CG ASP A 312 -3.537 -7.284 4.809 1.00 0.53 C ATOM 318 OD1 ASP A 312 -2.650 -7.795 5.524 1.00 0.66 O ATOM 319 OD2 ASP A 312 -4.650 -7.827 4.609 1.00 0.64 O ATOM 0 H ASP A 312 -2.411 -3.943 2.931 1.00 0.19 H new ATOM 0 HA ASP A 312 -1.183 -6.273 3.864 1.00 0.26 H new ATOM 0 HB2 ASP A 312 -3.122 -5.185 4.942 1.00 0.35 H new ATOM 0 HB3 ASP A 312 -4.141 -5.630 3.587 1.00 0.35 H new ATOM 324 N GLY A 313 -3.318 -6.886 1.400 1.00 0.29 N ATOM 325 CA GLY A 313 -3.688 -7.898 0.423 1.00 0.37 C ATOM 326 C GLY A 313 -2.958 -7.772 -0.904 1.00 0.28 C ATOM 327 O GLY A 313 -3.146 -8.600 -1.796 1.00 0.31 O ATOM 0 H GLY A 313 -3.947 -6.085 1.442 1.00 0.29 H new ATOM 0 HA2 GLY A 313 -3.489 -8.884 0.843 1.00 0.37 H new ATOM 0 HA3 GLY A 313 -4.761 -7.839 0.243 1.00 0.37 H new ATOM 331 N CYS A 314 -2.131 -6.748 -1.045 1.00 0.25 N ATOM 332 CA CYS A 314 -1.385 -6.547 -2.282 1.00 0.24 C ATOM 333 C CYS A 314 0.092 -6.329 -1.983 1.00 0.18 C ATOM 334 O CYS A 314 0.444 -5.492 -1.153 1.00 0.17 O ATOM 335 CB CYS A 314 -1.950 -5.366 -3.074 1.00 0.35 C ATOM 336 SG CYS A 314 -3.687 -5.574 -3.586 1.00 1.34 S ATOM 0 H CYS A 314 -1.959 -6.046 -0.325 1.00 0.25 H new ATOM 0 HA CYS A 314 -1.488 -7.445 -2.891 1.00 0.24 H new ATOM 0 HB2 CYS A 314 -1.867 -4.464 -2.468 1.00 0.35 H new ATOM 0 HB3 CYS A 314 -1.337 -5.212 -3.962 1.00 0.35 H new ATOM 0 HG CYS A 314 -4.469 -5.039 -2.696 1.00 1.34 H new ATOM 341 N PRO A 315 0.971 -7.074 -2.673 1.00 0.22 N ATOM 342 CA PRO A 315 2.417 -7.080 -2.395 1.00 0.23 C ATOM 343 C PRO A 315 3.107 -5.753 -2.709 1.00 0.19 C ATOM 344 O PRO A 315 4.277 -5.563 -2.373 1.00 0.22 O ATOM 345 CB PRO A 315 2.953 -8.182 -3.311 1.00 0.33 C ATOM 346 CG PRO A 315 1.953 -8.283 -4.409 1.00 0.52 C ATOM 347 CD PRO A 315 0.623 -7.980 -3.781 1.00 0.31 C ATOM 0 HA PRO A 315 2.609 -7.242 -1.334 1.00 0.23 H new ATOM 0 HB2 PRO A 315 3.941 -7.930 -3.697 1.00 0.33 H new ATOM 0 HB3 PRO A 315 3.051 -9.127 -2.777 1.00 0.33 H new ATOM 0 HG2 PRO A 315 2.178 -7.577 -5.209 1.00 0.52 H new ATOM 0 HG3 PRO A 315 1.958 -9.279 -4.852 1.00 0.52 H new ATOM 0 HD2 PRO A 315 -0.058 -7.507 -4.489 1.00 0.31 H new ATOM 0 HD3 PRO A 315 0.132 -8.885 -3.422 1.00 0.31 H new ATOM 355 N ARG A 316 2.388 -4.841 -3.352 1.00 0.18 N ATOM 356 CA ARG A 316 2.946 -3.539 -3.690 1.00 0.18 C ATOM 357 C ARG A 316 3.323 -2.762 -2.440 1.00 0.14 C ATOM 358 O ARG A 316 2.534 -2.660 -1.494 1.00 0.17 O ATOM 359 CB ARG A 316 1.968 -2.688 -4.498 1.00 0.22 C ATOM 360 CG ARG A 316 1.703 -3.179 -5.906 1.00 0.32 C ATOM 361 CD ARG A 316 0.992 -2.100 -6.709 1.00 0.39 C ATOM 362 NE ARG A 316 0.443 -2.584 -7.975 1.00 0.67 N ATOM 363 CZ ARG A 316 0.898 -2.217 -9.173 1.00 0.87 C ATOM 364 NH1 ARG A 316 2.040 -1.549 -9.282 1.00 1.30 N ATOM 365 NH2 ARG A 316 0.231 -2.548 -10.269 1.00 1.11 N ATOM 0 H ARG A 316 1.422 -4.979 -3.648 1.00 0.18 H new ATOM 0 HA ARG A 316 3.833 -3.739 -4.292 1.00 0.18 H new ATOM 0 HB2 ARG A 316 1.020 -2.642 -3.961 1.00 0.22 H new ATOM 0 HB3 ARG A 316 2.354 -1.670 -4.551 1.00 0.22 H new ATOM 0 HG2 ARG A 316 2.643 -3.444 -6.390 1.00 0.32 H new ATOM 0 HG3 ARG A 316 1.094 -4.082 -5.876 1.00 0.32 H new ATOM 0 HD2 ARG A 316 0.184 -1.683 -6.107 1.00 0.39 H new ATOM 0 HD3 ARG A 316 1.691 -1.288 -6.911 1.00 0.39 H new ATOM 0 HE ARG A 316 -0.335 -3.242 -7.939 1.00 0.67 H new ATOM 0 HH11 ARG A 316 2.575 -1.314 -8.446 1.00 1.30 H new ATOM 0 HH12 ARG A 316 2.383 -1.271 -10.202 1.00 1.30 H new ATOM 0 HH21 ARG A 316 -0.633 -3.085 -10.197 1.00 1.11 H new ATOM 0 HH22 ARG A 316 0.582 -2.266 -11.184 1.00 1.11 H new ATOM 379 N ALA A 317 4.527 -2.225 -2.444 1.00 0.12 N ATOM 380 CA ALA A 317 4.970 -1.320 -1.396 1.00 0.11 C ATOM 381 C ALA A 317 5.148 0.066 -1.989 1.00 0.10 C ATOM 382 O ALA A 317 5.363 0.204 -3.194 1.00 0.14 O ATOM 383 CB ALA A 317 6.263 -1.808 -0.758 1.00 0.14 C ATOM 0 H ALA A 317 5.224 -2.401 -3.168 1.00 0.12 H new ATOM 0 HA ALA A 317 4.217 -1.286 -0.609 1.00 0.11 H new ATOM 0 HB1 ALA A 317 6.570 -1.111 0.022 1.00 0.14 H new ATOM 0 HB2 ALA A 317 6.104 -2.794 -0.321 1.00 0.14 H new ATOM 0 HB3 ALA A 317 7.043 -1.869 -1.517 1.00 0.14 H new ATOM 389 N PHE A 318 5.025 1.092 -1.168 1.00 0.11 N ATOM 390 CA PHE A 318 5.091 2.459 -1.659 1.00 0.10 C ATOM 391 C PHE A 318 5.957 3.325 -0.756 1.00 0.11 C ATOM 392 O PHE A 318 6.254 2.952 0.372 1.00 0.14 O ATOM 393 CB PHE A 318 3.690 3.074 -1.720 1.00 0.12 C ATOM 394 CG PHE A 318 2.681 2.301 -2.524 1.00 0.13 C ATOM 395 CD1 PHE A 318 2.044 1.199 -1.981 1.00 0.15 C ATOM 396 CD2 PHE A 318 2.354 2.690 -3.812 1.00 0.18 C ATOM 397 CE1 PHE A 318 1.105 0.497 -2.704 1.00 0.19 C ATOM 398 CE2 PHE A 318 1.409 1.995 -4.539 1.00 0.21 C ATOM 399 CZ PHE A 318 0.784 0.895 -3.984 1.00 0.21 C ATOM 0 H PHE A 318 4.879 1.008 -0.162 1.00 0.11 H new ATOM 0 HA PHE A 318 5.529 2.425 -2.657 1.00 0.10 H new ATOM 0 HB2 PHE A 318 3.314 3.181 -0.703 1.00 0.12 H new ATOM 0 HB3 PHE A 318 3.770 4.078 -2.137 1.00 0.12 H new ATOM 0 HD1 PHE A 318 2.286 0.885 -0.976 1.00 0.15 H new ATOM 0 HD2 PHE A 318 2.844 3.546 -4.252 1.00 0.18 H new ATOM 0 HE1 PHE A 318 0.621 -0.364 -2.268 1.00 0.19 H new ATOM 0 HE2 PHE A 318 1.158 2.311 -5.541 1.00 0.21 H new ATOM 0 HZ PHE A 318 0.046 0.348 -4.552 1.00 0.21 H new ATOM 409 N HIS A 319 6.364 4.472 -1.270 1.00 0.11 N ATOM 410 CA HIS A 319 7.005 5.489 -0.454 1.00 0.12 C ATOM 411 C HIS A 319 5.950 6.466 0.034 1.00 0.12 C ATOM 412 O HIS A 319 4.979 6.722 -0.682 1.00 0.13 O ATOM 413 CB HIS A 319 8.083 6.243 -1.240 1.00 0.14 C ATOM 414 CG HIS A 319 9.314 5.435 -1.517 1.00 0.14 C ATOM 415 ND1 HIS A 319 9.633 5.031 -2.788 1.00 0.16 N ATOM 416 CD2 HIS A 319 10.276 5.006 -0.663 1.00 0.17 C ATOM 417 CE1 HIS A 319 10.771 4.371 -2.683 1.00 0.18 C ATOM 418 NE2 HIS A 319 11.201 4.330 -1.416 1.00 0.18 N ATOM 0 H HIS A 319 6.262 4.724 -2.253 1.00 0.11 H new ATOM 0 HA HIS A 319 7.490 5.000 0.391 1.00 0.12 H new ATOM 0 HB2 HIS A 319 7.660 6.578 -2.187 1.00 0.14 H new ATOM 0 HB3 HIS A 319 8.365 7.137 -0.684 1.00 0.14 H new ATOM 0 HD2 HIS A 319 10.307 5.166 0.405 1.00 0.17 H new ATOM 0 HE1 HIS A 319 11.291 3.920 -3.516 1.00 0.18 H new ATOM 0 HE2 HIS A 319 12.052 3.882 -1.076 1.00 0.18 H new ATOM 426 N LEU A 320 6.129 7.011 1.227 1.00 0.14 N ATOM 427 CA LEU A 320 5.104 7.852 1.835 1.00 0.15 C ATOM 428 C LEU A 320 4.728 9.017 0.923 1.00 0.14 C ATOM 429 O LEU A 320 3.562 9.188 0.572 1.00 0.15 O ATOM 430 CB LEU A 320 5.569 8.378 3.191 1.00 0.18 C ATOM 431 CG LEU A 320 5.796 7.312 4.268 1.00 0.22 C ATOM 432 CD1 LEU A 320 6.244 7.969 5.564 1.00 0.27 C ATOM 433 CD2 LEU A 320 4.524 6.500 4.498 1.00 0.23 C ATOM 0 H LEU A 320 6.969 6.889 1.793 1.00 0.14 H new ATOM 0 HA LEU A 320 4.218 7.234 1.982 1.00 0.15 H new ATOM 0 HB2 LEU A 320 6.498 8.929 3.048 1.00 0.18 H new ATOM 0 HB3 LEU A 320 4.830 9.089 3.558 1.00 0.18 H new ATOM 0 HG LEU A 320 6.578 6.634 3.926 1.00 0.22 H new ATOM 0 HD11 LEU A 320 6.403 7.204 6.324 1.00 0.27 H new ATOM 0 HD12 LEU A 320 7.174 8.511 5.395 1.00 0.27 H new ATOM 0 HD13 LEU A 320 5.476 8.664 5.904 1.00 0.27 H new ATOM 0 HD21 LEU A 320 4.706 5.748 5.266 1.00 0.23 H new ATOM 0 HD22 LEU A 320 3.722 7.164 4.822 1.00 0.23 H new ATOM 0 HD23 LEU A 320 4.234 6.007 3.570 1.00 0.23 H new ATOM 445 N ALA A 321 5.729 9.785 0.510 1.00 0.15 N ATOM 446 CA ALA A 321 5.509 10.971 -0.315 1.00 0.16 C ATOM 447 C ALA A 321 5.119 10.612 -1.750 1.00 0.16 C ATOM 448 O ALA A 321 4.513 11.416 -2.455 1.00 0.20 O ATOM 449 CB ALA A 321 6.761 11.837 -0.307 1.00 0.19 C ATOM 0 H ALA A 321 6.708 9.607 0.734 1.00 0.15 H new ATOM 0 HA ALA A 321 4.674 11.526 0.113 1.00 0.16 H new ATOM 0 HB1 ALA A 321 6.596 12.721 -0.923 1.00 0.19 H new ATOM 0 HB2 ALA A 321 6.985 12.143 0.715 1.00 0.19 H new ATOM 0 HB3 ALA A 321 7.600 11.268 -0.708 1.00 0.19 H new ATOM 455 N CYS A 322 5.482 9.412 -2.187 1.00 0.15 N ATOM 456 CA CYS A 322 5.151 8.967 -3.541 1.00 0.16 C ATOM 457 C CYS A 322 3.683 8.574 -3.639 1.00 0.14 C ATOM 458 O CYS A 322 3.104 8.554 -4.728 1.00 0.18 O ATOM 459 CB CYS A 322 6.040 7.797 -3.971 1.00 0.17 C ATOM 460 SG CYS A 322 7.821 8.186 -3.990 1.00 0.21 S ATOM 0 H CYS A 322 6.001 8.732 -1.631 1.00 0.15 H new ATOM 0 HA CYS A 322 5.334 9.803 -4.216 1.00 0.16 H new ATOM 0 HB2 CYS A 322 5.869 6.958 -3.297 1.00 0.17 H new ATOM 0 HB3 CYS A 322 5.739 7.472 -4.967 1.00 0.17 H new ATOM 0 HG CYS A 322 8.471 7.216 -4.561 1.00 0.21 H new ATOM 465 N LEU A 323 3.086 8.247 -2.502 1.00 0.13 N ATOM 466 CA LEU A 323 1.670 7.921 -2.447 1.00 0.15 C ATOM 467 C LEU A 323 0.806 9.151 -2.648 1.00 0.19 C ATOM 468 O LEU A 323 1.242 10.280 -2.433 1.00 0.20 O ATOM 469 CB LEU A 323 1.320 7.283 -1.106 1.00 0.15 C ATOM 470 CG LEU A 323 1.597 5.787 -1.006 1.00 0.15 C ATOM 471 CD1 LEU A 323 1.513 5.325 0.438 1.00 0.19 C ATOM 472 CD2 LEU A 323 0.607 5.021 -1.869 1.00 0.20 C ATOM 0 H LEU A 323 3.564 8.201 -1.602 1.00 0.13 H new ATOM 0 HA LEU A 323 1.471 7.217 -3.255 1.00 0.15 H new ATOM 0 HB2 LEU A 323 1.880 7.793 -0.322 1.00 0.15 H new ATOM 0 HB3 LEU A 323 0.262 7.455 -0.905 1.00 0.15 H new ATOM 0 HG LEU A 323 2.606 5.590 -1.367 1.00 0.15 H new ATOM 0 HD11 LEU A 323 1.713 4.255 0.490 1.00 0.19 H new ATOM 0 HD12 LEU A 323 2.250 5.862 1.035 1.00 0.19 H new ATOM 0 HD13 LEU A 323 0.515 5.526 0.827 1.00 0.19 H new ATOM 0 HD21 LEU A 323 0.809 3.953 -1.794 1.00 0.20 H new ATOM 0 HD22 LEU A 323 -0.408 5.223 -1.526 1.00 0.20 H new ATOM 0 HD23 LEU A 323 0.708 5.337 -2.907 1.00 0.20 H new ATOM 484 N SER A 324 -0.413 8.915 -3.081 1.00 0.24 N ATOM 485 CA SER A 324 -1.419 9.950 -3.175 1.00 0.30 C ATOM 486 C SER A 324 -2.757 9.368 -2.734 1.00 0.33 C ATOM 487 O SER A 324 -3.318 8.509 -3.415 1.00 0.38 O ATOM 488 CB SER A 324 -1.499 10.490 -4.600 1.00 0.39 C ATOM 489 OG SER A 324 -2.326 11.640 -4.677 1.00 0.93 O ATOM 0 H SER A 324 -0.736 7.995 -3.379 1.00 0.24 H new ATOM 0 HA SER A 324 -1.156 10.784 -2.525 1.00 0.30 H new ATOM 0 HB2 SER A 324 -0.498 10.737 -4.953 1.00 0.39 H new ATOM 0 HB3 SER A 324 -1.888 9.716 -5.262 1.00 0.39 H new ATOM 0 HG SER A 324 -2.354 11.961 -5.602 1.00 0.93 H new ATOM 495 N PRO A 325 -3.272 9.796 -1.574 1.00 0.33 N ATOM 496 CA PRO A 325 -2.634 10.820 -0.740 1.00 0.30 C ATOM 497 C PRO A 325 -1.407 10.293 0.002 1.00 0.26 C ATOM 498 O PRO A 325 -1.368 9.133 0.417 1.00 0.31 O ATOM 499 CB PRO A 325 -3.737 11.186 0.249 1.00 0.35 C ATOM 500 CG PRO A 325 -4.545 9.944 0.381 1.00 0.61 C ATOM 501 CD PRO A 325 -4.520 9.295 -0.975 1.00 0.40 C ATOM 0 HA PRO A 325 -2.264 11.658 -1.330 1.00 0.30 H new ATOM 0 HB2 PRO A 325 -3.323 11.494 1.209 1.00 0.35 H new ATOM 0 HB3 PRO A 325 -4.341 12.015 -0.119 1.00 0.35 H new ATOM 0 HG2 PRO A 325 -4.125 9.283 1.139 1.00 0.61 H new ATOM 0 HG3 PRO A 325 -5.566 10.172 0.687 1.00 0.61 H new ATOM 0 HD2 PRO A 325 -4.520 8.208 -0.899 1.00 0.40 H new ATOM 0 HD3 PRO A 325 -5.390 9.574 -1.569 1.00 0.40 H new ATOM 509 N PRO A 326 -0.385 11.144 0.162 1.00 0.22 N ATOM 510 CA PRO A 326 0.851 10.776 0.844 1.00 0.20 C ATOM 511 C PRO A 326 0.654 10.638 2.348 1.00 0.21 C ATOM 512 O PRO A 326 0.128 11.540 3.005 1.00 0.28 O ATOM 513 CB PRO A 326 1.819 11.930 0.538 1.00 0.20 C ATOM 514 CG PRO A 326 1.106 12.846 -0.406 1.00 0.42 C ATOM 515 CD PRO A 326 -0.361 12.533 -0.309 1.00 0.27 C ATOM 0 HA PRO A 326 1.219 9.808 0.504 1.00 0.20 H new ATOM 0 HB2 PRO A 326 2.097 12.455 1.452 1.00 0.20 H new ATOM 0 HB3 PRO A 326 2.741 11.555 0.093 1.00 0.20 H new ATOM 0 HG2 PRO A 326 1.295 13.888 -0.147 1.00 0.42 H new ATOM 0 HG3 PRO A 326 1.463 12.701 -1.426 1.00 0.42 H new ATOM 0 HD2 PRO A 326 -0.869 13.201 0.386 1.00 0.27 H new ATOM 0 HD3 PRO A 326 -0.858 12.638 -1.273 1.00 0.27 H new ATOM 523 N LEU A 327 1.071 9.506 2.889 1.00 0.23 N ATOM 524 CA LEU A 327 0.960 9.260 4.319 1.00 0.25 C ATOM 525 C LEU A 327 2.075 9.976 5.064 1.00 0.25 C ATOM 526 O LEU A 327 3.253 9.789 4.772 1.00 0.32 O ATOM 527 CB LEU A 327 1.007 7.760 4.634 1.00 0.29 C ATOM 528 CG LEU A 327 -0.290 6.974 4.388 1.00 0.35 C ATOM 529 CD1 LEU A 327 -1.444 7.585 5.162 1.00 1.03 C ATOM 530 CD2 LEU A 327 -0.626 6.906 2.907 1.00 0.81 C ATOM 0 H LEU A 327 1.490 8.741 2.360 1.00 0.23 H new ATOM 0 HA LEU A 327 -0.004 9.648 4.648 1.00 0.25 H new ATOM 0 HB2 LEU A 327 1.799 7.309 4.036 1.00 0.29 H new ATOM 0 HB3 LEU A 327 1.288 7.638 5.680 1.00 0.29 H new ATOM 0 HG LEU A 327 -0.130 5.956 4.744 1.00 0.35 H new ATOM 0 HD11 LEU A 327 -2.352 7.013 4.973 1.00 1.03 H new ATOM 0 HD12 LEU A 327 -1.218 7.565 6.228 1.00 1.03 H new ATOM 0 HD13 LEU A 327 -1.592 8.616 4.841 1.00 1.03 H new ATOM 0 HD21 LEU A 327 -1.549 6.343 2.769 1.00 0.81 H new ATOM 0 HD22 LEU A 327 -0.755 7.915 2.516 1.00 0.81 H new ATOM 0 HD23 LEU A 327 0.185 6.411 2.372 1.00 0.81 H new ATOM 542 N ARG A 328 1.689 10.805 6.022 1.00 0.25 N ATOM 543 CA ARG A 328 2.646 11.564 6.819 1.00 0.29 C ATOM 544 C ARG A 328 3.336 10.664 7.835 1.00 0.28 C ATOM 545 O ARG A 328 4.449 10.943 8.277 1.00 0.34 O ATOM 546 CB ARG A 328 1.940 12.721 7.535 1.00 0.38 C ATOM 547 CG ARG A 328 0.763 12.286 8.397 1.00 0.50 C ATOM 548 CD ARG A 328 0.076 13.471 9.060 1.00 0.93 C ATOM 549 NE ARG A 328 0.927 14.121 10.056 1.00 1.56 N ATOM 550 CZ ARG A 328 0.803 15.397 10.427 1.00 2.11 C ATOM 551 NH1 ARG A 328 -0.141 16.162 9.893 1.00 2.14 N ATOM 552 NH2 ARG A 328 1.623 15.902 11.338 1.00 3.15 N ATOM 0 H ARG A 328 0.713 10.971 6.269 1.00 0.25 H new ATOM 0 HA ARG A 328 3.403 11.971 6.148 1.00 0.29 H new ATOM 0 HB2 ARG A 328 2.663 13.243 8.161 1.00 0.38 H new ATOM 0 HB3 ARG A 328 1.588 13.436 6.791 1.00 0.38 H new ATOM 0 HG2 ARG A 328 0.043 11.746 7.782 1.00 0.50 H new ATOM 0 HG3 ARG A 328 1.111 11.593 9.163 1.00 0.50 H new ATOM 0 HD2 ARG A 328 -0.207 14.197 8.298 1.00 0.93 H new ATOM 0 HD3 ARG A 328 -0.845 13.134 9.536 1.00 0.93 H new ATOM 0 HE ARG A 328 1.661 13.565 10.494 1.00 1.56 H new ATOM 0 HH11 ARG A 328 -0.777 15.775 9.195 1.00 2.14 H new ATOM 0 HH12 ARG A 328 -0.231 17.136 10.181 1.00 2.14 H new ATOM 0 HH21 ARG A 328 2.347 15.316 11.754 1.00 3.15 H new ATOM 0 HH22 ARG A 328 1.530 16.877 11.623 1.00 3.15 H new ATOM 566 N GLU A 329 2.656 9.592 8.201 1.00 0.26 N ATOM 567 CA GLU A 329 3.190 8.624 9.141 1.00 0.30 C ATOM 568 C GLU A 329 2.501 7.280 8.954 1.00 0.22 C ATOM 569 O GLU A 329 1.417 7.206 8.370 1.00 0.27 O ATOM 570 CB GLU A 329 3.040 9.136 10.574 1.00 0.47 C ATOM 571 CG GLU A 329 1.646 9.631 10.916 1.00 0.71 C ATOM 572 CD GLU A 329 1.659 10.592 12.082 1.00 1.11 C ATOM 573 OE1 GLU A 329 1.545 10.127 13.235 1.00 1.23 O ATOM 574 OE2 GLU A 329 1.773 11.814 11.857 1.00 1.57 O ATOM 0 H GLU A 329 1.722 9.369 7.856 1.00 0.26 H new ATOM 0 HA GLU A 329 4.254 8.486 8.948 1.00 0.30 H new ATOM 0 HB2 GLU A 329 3.308 8.336 11.264 1.00 0.47 H new ATOM 0 HB3 GLU A 329 3.751 9.947 10.734 1.00 0.47 H new ATOM 0 HG2 GLU A 329 1.212 10.123 10.045 1.00 0.71 H new ATOM 0 HG3 GLU A 329 1.007 8.781 11.154 1.00 0.71 H new ATOM 581 N ILE A 330 3.140 6.227 9.441 1.00 0.21 N ATOM 582 CA ILE A 330 2.681 4.866 9.201 1.00 0.19 C ATOM 583 C ILE A 330 1.377 4.546 9.930 1.00 0.20 C ATOM 584 O ILE A 330 1.257 4.729 11.147 1.00 0.27 O ATOM 585 CB ILE A 330 3.773 3.843 9.583 1.00 0.25 C ATOM 586 CG1 ILE A 330 4.961 3.987 8.630 1.00 0.28 C ATOM 587 CG2 ILE A 330 3.234 2.418 9.554 1.00 0.26 C ATOM 588 CD1 ILE A 330 4.576 3.859 7.167 1.00 0.26 C ATOM 0 H ILE A 330 3.985 6.290 10.009 1.00 0.21 H new ATOM 0 HA ILE A 330 2.478 4.791 8.133 1.00 0.19 H new ATOM 0 HB ILE A 330 4.099 4.048 10.603 1.00 0.25 H new ATOM 0 HG12 ILE A 330 5.432 4.957 8.791 1.00 0.28 H new ATOM 0 HG13 ILE A 330 5.705 3.228 8.871 1.00 0.28 H new ATOM 0 HG21 ILE A 330 4.028 1.723 9.828 1.00 0.26 H new ATOM 0 HG22 ILE A 330 2.411 2.326 10.263 1.00 0.26 H new ATOM 0 HG23 ILE A 330 2.877 2.184 8.551 1.00 0.26 H new ATOM 0 HD11 ILE A 330 5.465 3.971 6.546 1.00 0.26 H new ATOM 0 HD12 ILE A 330 4.132 2.879 6.992 1.00 0.26 H new ATOM 0 HD13 ILE A 330 3.855 4.635 6.911 1.00 0.26 H new ATOM 600 N PRO A 331 0.378 4.081 9.164 1.00 0.19 N ATOM 601 CA PRO A 331 -0.909 3.634 9.699 1.00 0.23 C ATOM 602 C PRO A 331 -0.766 2.405 10.592 1.00 0.24 C ATOM 603 O PRO A 331 0.016 1.496 10.303 1.00 0.29 O ATOM 604 CB PRO A 331 -1.740 3.297 8.461 1.00 0.29 C ATOM 605 CG PRO A 331 -0.769 3.152 7.341 1.00 0.27 C ATOM 606 CD PRO A 331 0.438 3.976 7.698 1.00 0.19 C ATOM 0 HA PRO A 331 -1.365 4.400 10.326 1.00 0.23 H new ATOM 0 HB2 PRO A 331 -2.305 2.377 8.609 1.00 0.29 H new ATOM 0 HB3 PRO A 331 -2.463 4.085 8.251 1.00 0.29 H new ATOM 0 HG2 PRO A 331 -0.495 2.106 7.201 1.00 0.27 H new ATOM 0 HG3 PRO A 331 -1.207 3.495 6.404 1.00 0.27 H new ATOM 0 HD2 PRO A 331 1.360 3.496 7.370 1.00 0.19 H new ATOM 0 HD3 PRO A 331 0.404 4.958 7.226 1.00 0.19 H new ATOM 614 N SER A 332 -1.555 2.366 11.651 1.00 0.34 N ATOM 615 CA SER A 332 -1.418 1.348 12.685 1.00 0.45 C ATOM 616 C SER A 332 -2.381 0.185 12.455 1.00 0.37 C ATOM 617 O SER A 332 -2.904 -0.403 13.404 1.00 0.60 O ATOM 618 CB SER A 332 -1.674 1.985 14.050 1.00 0.67 C ATOM 619 OG SER A 332 -0.886 3.154 14.210 1.00 1.66 O ATOM 0 H SER A 332 -2.306 3.035 11.821 1.00 0.34 H new ATOM 0 HA SER A 332 -0.405 0.946 12.647 1.00 0.45 H new ATOM 0 HB2 SER A 332 -2.730 2.235 14.148 1.00 0.67 H new ATOM 0 HB3 SER A 332 -1.441 1.271 14.840 1.00 0.67 H new ATOM 0 HG SER A 332 -1.063 3.550 15.089 1.00 1.66 H new ATOM 625 N GLY A 333 -2.590 -0.159 11.197 1.00 0.41 N ATOM 626 CA GLY A 333 -3.512 -1.223 10.867 1.00 0.34 C ATOM 627 C GLY A 333 -3.328 -1.705 9.451 1.00 0.36 C ATOM 628 O GLY A 333 -2.321 -1.396 8.813 1.00 0.46 O ATOM 0 H GLY A 333 -2.137 0.280 10.396 1.00 0.41 H new ATOM 0 HA2 GLY A 333 -3.368 -2.055 11.556 1.00 0.34 H new ATOM 0 HA3 GLY A 333 -4.535 -0.872 11.001 1.00 0.34 H new ATOM 632 N THR A 334 -4.298 -2.458 8.969 1.00 0.33 N ATOM 633 CA THR A 334 -4.276 -2.959 7.607 1.00 0.34 C ATOM 634 C THR A 334 -4.368 -1.817 6.607 1.00 0.29 C ATOM 635 O THR A 334 -5.406 -1.162 6.483 1.00 0.35 O ATOM 636 CB THR A 334 -5.438 -3.935 7.366 1.00 0.41 C ATOM 637 OG1 THR A 334 -6.613 -3.475 8.051 1.00 0.58 O ATOM 638 CG2 THR A 334 -5.080 -5.335 7.833 1.00 0.48 C ATOM 0 H THR A 334 -5.119 -2.739 9.506 1.00 0.33 H new ATOM 0 HA THR A 334 -3.331 -3.483 7.466 1.00 0.34 H new ATOM 0 HB THR A 334 -5.636 -3.973 6.295 1.00 0.41 H new ATOM 0 HG1 THR A 334 -6.763 -2.529 7.845 1.00 0.58 H new ATOM 0 HG21 THR A 334 -5.920 -6.005 7.651 1.00 0.48 H new ATOM 0 HG22 THR A 334 -4.207 -5.689 7.285 1.00 0.48 H new ATOM 0 HG23 THR A 334 -4.855 -5.317 8.899 1.00 0.48 H new ATOM 646 N TRP A 335 -3.270 -1.568 5.912 1.00 0.23 N ATOM 647 CA TRP A 335 -3.230 -0.512 4.923 1.00 0.20 C ATOM 648 C TRP A 335 -3.591 -1.068 3.551 1.00 0.17 C ATOM 649 O TRP A 335 -3.200 -2.185 3.199 1.00 0.18 O ATOM 650 CB TRP A 335 -1.849 0.153 4.888 1.00 0.21 C ATOM 651 CG TRP A 335 -1.791 1.310 3.939 1.00 0.20 C ATOM 652 CD1 TRP A 335 -2.215 2.585 4.174 1.00 0.23 C ATOM 653 CD2 TRP A 335 -1.300 1.290 2.595 1.00 0.20 C ATOM 654 NE1 TRP A 335 -2.025 3.359 3.054 1.00 0.24 N ATOM 655 CE2 TRP A 335 -1.466 2.584 2.071 1.00 0.23 C ATOM 656 CE3 TRP A 335 -0.740 0.301 1.785 1.00 0.21 C ATOM 657 CZ2 TRP A 335 -1.091 2.913 0.773 1.00 0.27 C ATOM 658 CZ3 TRP A 335 -0.368 0.630 0.499 1.00 0.26 C ATOM 659 CH2 TRP A 335 -0.549 1.924 0.003 1.00 0.29 C ATOM 0 H TRP A 335 -2.397 -2.084 6.017 1.00 0.23 H new ATOM 0 HA TRP A 335 -3.961 0.248 5.199 1.00 0.20 H new ATOM 0 HB2 TRP A 335 -1.589 0.496 5.890 1.00 0.21 H new ATOM 0 HB3 TRP A 335 -1.101 -0.586 4.600 1.00 0.21 H new ATOM 0 HD1 TRP A 335 -2.638 2.935 5.104 1.00 0.23 H new ATOM 0 HE1 TRP A 335 -2.261 4.348 2.968 1.00 0.24 H new ATOM 0 HE3 TRP A 335 -0.601 -0.703 2.158 1.00 0.21 H new ATOM 0 HZ2 TRP A 335 -1.223 3.913 0.388 1.00 0.27 H new ATOM 0 HZ3 TRP A 335 0.071 -0.125 -0.136 1.00 0.26 H new ATOM 0 HH2 TRP A 335 -0.254 2.147 -1.012 1.00 0.29 H new ATOM 670 N ARG A 336 -4.339 -0.285 2.793 1.00 0.18 N ATOM 671 CA ARG A 336 -4.802 -0.689 1.479 1.00 0.19 C ATOM 672 C ARG A 336 -4.277 0.252 0.401 1.00 0.21 C ATOM 673 O ARG A 336 -4.337 1.472 0.541 1.00 0.27 O ATOM 674 CB ARG A 336 -6.329 -0.707 1.463 1.00 0.28 C ATOM 675 CG ARG A 336 -6.925 -1.843 2.272 1.00 0.43 C ATOM 676 CD ARG A 336 -8.433 -1.715 2.380 1.00 0.63 C ATOM 677 NE ARG A 336 -9.053 -2.969 2.798 1.00 1.09 N ATOM 678 CZ ARG A 336 -9.384 -3.266 4.058 1.00 1.55 C ATOM 679 NH1 ARG A 336 -9.175 -2.388 5.036 1.00 1.85 N ATOM 680 NH2 ARG A 336 -9.929 -4.446 4.335 1.00 1.99 N ATOM 0 H ARG A 336 -4.642 0.648 3.072 1.00 0.18 H new ATOM 0 HA ARG A 336 -4.422 -1.688 1.266 1.00 0.19 H new ATOM 0 HB2 ARG A 336 -6.701 0.241 1.852 1.00 0.28 H new ATOM 0 HB3 ARG A 336 -6.674 -0.785 0.432 1.00 0.28 H new ATOM 0 HG2 ARG A 336 -6.672 -2.795 1.806 1.00 0.43 H new ATOM 0 HG3 ARG A 336 -6.487 -1.850 3.270 1.00 0.43 H new ATOM 0 HD2 ARG A 336 -8.681 -0.930 3.095 1.00 0.63 H new ATOM 0 HD3 ARG A 336 -8.842 -1.410 1.417 1.00 0.63 H new ATOM 0 HE ARG A 336 -9.247 -3.666 2.079 1.00 1.09 H new ATOM 0 HH11 ARG A 336 -8.759 -1.480 4.826 1.00 1.85 H new ATOM 0 HH12 ARG A 336 -9.431 -2.623 5.995 1.00 1.85 H new ATOM 0 HH21 ARG A 336 -10.093 -5.120 3.587 1.00 1.99 H new ATOM 0 HH22 ARG A 336 -10.183 -4.677 5.295 1.00 1.99 H new ATOM 694 N CYS A 337 -3.754 -0.325 -0.672 1.00 0.24 N ATOM 695 CA CYS A 337 -3.251 0.456 -1.795 1.00 0.32 C ATOM 696 C CYS A 337 -4.405 0.904 -2.691 1.00 0.40 C ATOM 697 O CYS A 337 -5.564 0.582 -2.421 1.00 0.37 O ATOM 698 CB CYS A 337 -2.254 -0.370 -2.602 1.00 0.37 C ATOM 699 SG CYS A 337 -2.937 -1.927 -3.252 1.00 0.63 S ATOM 0 H CYS A 337 -3.667 -1.334 -0.789 1.00 0.24 H new ATOM 0 HA CYS A 337 -2.747 1.341 -1.406 1.00 0.32 H new ATOM 0 HB2 CYS A 337 -1.890 0.231 -3.435 1.00 0.37 H new ATOM 0 HB3 CYS A 337 -1.393 -0.597 -1.973 1.00 0.37 H new ATOM 0 HG CYS A 337 -3.165 -2.745 -2.268 1.00 0.63 H new ATOM 704 N SER A 338 -4.079 1.616 -3.765 1.00 0.53 N ATOM 705 CA SER A 338 -5.077 2.154 -4.680 1.00 0.63 C ATOM 706 C SER A 338 -6.036 1.070 -5.181 1.00 0.62 C ATOM 707 O SER A 338 -7.252 1.255 -5.164 1.00 0.63 O ATOM 708 CB SER A 338 -4.362 2.825 -5.852 1.00 0.81 C ATOM 709 OG SER A 338 -3.248 2.048 -6.269 1.00 1.47 O ATOM 0 H SER A 338 -3.117 1.835 -4.024 1.00 0.53 H new ATOM 0 HA SER A 338 -5.682 2.886 -4.145 1.00 0.63 H new ATOM 0 HB2 SER A 338 -5.055 2.952 -6.683 1.00 0.81 H new ATOM 0 HB3 SER A 338 -4.029 3.821 -5.560 1.00 0.81 H new ATOM 0 HG SER A 338 -2.803 2.491 -7.021 1.00 1.47 H new ATOM 715 N SER A 339 -5.474 -0.063 -5.598 1.00 0.64 N ATOM 716 CA SER A 339 -6.256 -1.182 -6.121 1.00 0.69 C ATOM 717 C SER A 339 -7.345 -1.612 -5.134 1.00 0.59 C ATOM 718 O SER A 339 -8.505 -1.773 -5.507 1.00 0.63 O ATOM 719 CB SER A 339 -5.318 -2.354 -6.416 1.00 0.79 C ATOM 720 OG SER A 339 -4.154 -1.905 -7.095 1.00 1.67 O ATOM 0 H SER A 339 -4.468 -0.231 -5.583 1.00 0.64 H new ATOM 0 HA SER A 339 -6.751 -0.863 -7.038 1.00 0.69 H new ATOM 0 HB2 SER A 339 -5.036 -2.844 -5.484 1.00 0.79 H new ATOM 0 HB3 SER A 339 -5.836 -3.097 -7.023 1.00 0.79 H new ATOM 0 HG SER A 339 -3.565 -2.668 -7.274 1.00 1.67 H new ATOM 726 N CYS A 340 -6.963 -1.776 -3.873 1.00 0.51 N ATOM 727 CA CYS A 340 -7.901 -2.181 -2.833 1.00 0.48 C ATOM 728 C CYS A 340 -8.947 -1.098 -2.584 1.00 0.48 C ATOM 729 O CYS A 340 -10.131 -1.389 -2.444 1.00 0.57 O ATOM 730 CB CYS A 340 -7.155 -2.500 -1.540 1.00 0.45 C ATOM 731 SG CYS A 340 -5.994 -3.896 -1.674 1.00 0.55 S ATOM 0 H CYS A 340 -6.007 -1.634 -3.545 1.00 0.51 H new ATOM 0 HA CYS A 340 -8.416 -3.079 -3.175 1.00 0.48 H new ATOM 0 HB2 CYS A 340 -6.605 -1.614 -1.223 1.00 0.45 H new ATOM 0 HB3 CYS A 340 -7.882 -2.721 -0.759 1.00 0.45 H new ATOM 0 HG CYS A 340 -4.934 -3.648 -0.964 1.00 0.55 H new ATOM 736 N LEU A 341 -8.502 0.155 -2.545 1.00 0.48 N ATOM 737 CA LEU A 341 -9.398 1.280 -2.294 1.00 0.59 C ATOM 738 C LEU A 341 -10.422 1.411 -3.416 1.00 0.69 C ATOM 739 O LEU A 341 -11.558 1.830 -3.196 1.00 0.85 O ATOM 740 CB LEU A 341 -8.599 2.582 -2.164 1.00 0.66 C ATOM 741 CG LEU A 341 -7.578 2.611 -1.022 1.00 0.62 C ATOM 742 CD1 LEU A 341 -6.791 3.912 -1.044 1.00 0.78 C ATOM 743 CD2 LEU A 341 -8.270 2.427 0.323 1.00 0.65 C ATOM 0 H LEU A 341 -7.526 0.417 -2.684 1.00 0.48 H new ATOM 0 HA LEU A 341 -9.925 1.093 -1.358 1.00 0.59 H new ATOM 0 HB2 LEU A 341 -8.075 2.763 -3.103 1.00 0.66 H new ATOM 0 HB3 LEU A 341 -9.299 3.406 -2.025 1.00 0.66 H new ATOM 0 HG LEU A 341 -6.882 1.784 -1.164 1.00 0.62 H new ATOM 0 HD11 LEU A 341 -6.071 3.915 -0.226 1.00 0.78 H new ATOM 0 HD12 LEU A 341 -6.263 4.002 -1.993 1.00 0.78 H new ATOM 0 HD13 LEU A 341 -7.475 4.753 -0.929 1.00 0.78 H new ATOM 0 HD21 LEU A 341 -7.527 2.451 1.121 1.00 0.65 H new ATOM 0 HD22 LEU A 341 -8.991 3.231 0.474 1.00 0.65 H new ATOM 0 HD23 LEU A 341 -8.788 1.468 0.338 1.00 0.65 H new ATOM 957 N ALA B 1 0.358 -1.294 9.003 1.00 0.29 N ATOM 958 CA ALA B 1 0.806 -1.306 7.592 1.00 0.21 C ATOM 959 C ALA B 1 2.022 -2.202 7.441 1.00 0.20 C ATOM 960 O ALA B 1 2.785 -2.384 8.388 1.00 0.28 O ATOM 961 CB ALA B 1 1.118 0.108 7.129 1.00 0.21 C ATOM 0 H1 ALA B 1 -0.586 -1.726 9.071 1.00 0.29 H new ATOM 0 H2 ALA B 1 1.029 -1.835 9.585 1.00 0.29 H new ATOM 0 H3 ALA B 1 0.315 -0.313 9.345 1.00 0.29 H new ATOM 0 HA ALA B 1 0.005 -1.702 6.967 1.00 0.21 H new ATOM 0 HB1 ALA B 1 1.446 0.086 6.090 1.00 0.21 H new ATOM 0 HB2 ALA B 1 0.223 0.724 7.214 1.00 0.21 H new ATOM 0 HB3 ALA B 1 1.908 0.528 7.751 1.00 0.21 H new ATOM 969 N ARG B 2 2.192 -2.780 6.260 1.00 0.18 N ATOM 970 CA ARG B 2 3.321 -3.663 6.006 1.00 0.19 C ATOM 971 C ARG B 2 4.560 -2.826 5.697 1.00 0.23 C ATOM 972 O ARG B 2 5.036 -2.782 4.562 1.00 0.61 O ATOM 973 CB ARG B 2 2.997 -4.608 4.844 1.00 0.21 C ATOM 974 CG ARG B 2 3.956 -5.779 4.709 1.00 0.24 C ATOM 975 CD ARG B 2 3.610 -6.647 3.507 1.00 0.33 C ATOM 976 NE ARG B 2 2.186 -6.989 3.434 1.00 0.32 N ATOM 977 CZ ARG B 2 1.572 -7.847 4.253 1.00 0.44 C ATOM 978 NH1 ARG B 2 2.247 -8.459 5.213 1.00 0.54 N ATOM 979 NH2 ARG B 2 0.282 -8.106 4.099 1.00 0.69 N ATOM 0 H ARG B 2 1.565 -2.654 5.466 1.00 0.18 H new ATOM 0 HA ARG B 2 3.519 -4.268 6.891 1.00 0.19 H new ATOM 0 HB2 ARG B 2 1.986 -4.994 4.975 1.00 0.21 H new ATOM 0 HB3 ARG B 2 3.003 -4.039 3.915 1.00 0.21 H new ATOM 0 HG2 ARG B 2 4.975 -5.406 4.609 1.00 0.24 H new ATOM 0 HG3 ARG B 2 3.925 -6.383 5.616 1.00 0.24 H new ATOM 0 HD2 ARG B 2 3.899 -6.125 2.595 1.00 0.33 H new ATOM 0 HD3 ARG B 2 4.196 -7.565 3.549 1.00 0.33 H new ATOM 0 HE ARG B 2 1.626 -6.541 2.708 1.00 0.32 H new ATOM 0 HH11 ARG B 2 3.244 -8.277 5.332 1.00 0.54 H new ATOM 0 HH12 ARG B 2 1.771 -9.113 5.834 1.00 0.54 H new ATOM 0 HH21 ARG B 2 -0.244 -7.650 3.354 1.00 0.69 H new ATOM 0 HH22 ARG B 2 -0.185 -8.762 4.726 1.00 0.69 H new ATOM 993 N THR B 3 5.054 -2.141 6.714 1.00 0.29 N ATOM 994 CA THR B 3 6.164 -1.219 6.558 1.00 0.30 C ATOM 995 C THR B 3 7.479 -1.964 6.334 1.00 0.31 C ATOM 996 O THR B 3 7.726 -3.014 6.931 1.00 0.38 O ATOM 997 CB THR B 3 6.289 -0.312 7.794 1.00 0.33 C ATOM 998 OG1 THR B 3 4.995 -0.135 8.391 1.00 0.95 O ATOM 999 CG2 THR B 3 6.856 1.049 7.414 1.00 0.70 C ATOM 0 H THR B 3 4.698 -2.208 7.667 1.00 0.29 H new ATOM 0 HA THR B 3 5.960 -0.606 5.680 1.00 0.30 H new ATOM 0 HB THR B 3 6.967 -0.787 8.503 1.00 0.33 H new ATOM 0 HG1 THR B 3 5.079 -0.162 9.367 1.00 0.95 H new ATOM 0 HG21 THR B 3 6.935 1.672 8.305 1.00 0.70 H new ATOM 0 HG22 THR B 3 7.844 0.921 6.972 1.00 0.70 H new ATOM 0 HG23 THR B 3 6.196 1.530 6.692 1.00 0.70 H new ATOM 1007 N LYS B 4 8.308 -1.418 5.460 1.00 0.28 N ATOM 1008 CA LYS B 4 9.588 -2.014 5.122 1.00 0.30 C ATOM 1009 C LYS B 4 10.685 -0.968 5.219 1.00 0.34 C ATOM 1010 O LYS B 4 10.506 0.161 4.772 1.00 0.37 O ATOM 1011 CB LYS B 4 9.560 -2.572 3.696 1.00 0.30 C ATOM 1012 CG LYS B 4 8.482 -3.617 3.445 1.00 0.34 C ATOM 1013 CD LYS B 4 8.444 -4.038 1.982 1.00 0.40 C ATOM 1014 CE LYS B 4 9.814 -4.472 1.476 1.00 0.54 C ATOM 1015 NZ LYS B 4 10.362 -5.646 2.210 1.00 0.75 N ATOM 0 H LYS B 4 8.112 -0.548 4.965 1.00 0.28 H new ATOM 0 HA LYS B 4 9.784 -2.826 5.823 1.00 0.30 H new ATOM 0 HB2 LYS B 4 9.416 -1.746 3.000 1.00 0.30 H new ATOM 0 HB3 LYS B 4 10.532 -3.011 3.473 1.00 0.30 H new ATOM 0 HG2 LYS B 4 8.667 -4.490 4.071 1.00 0.34 H new ATOM 0 HG3 LYS B 4 7.511 -3.216 3.735 1.00 0.34 H new ATOM 0 HD2 LYS B 4 7.736 -4.858 1.859 1.00 0.40 H new ATOM 0 HD3 LYS B 4 8.080 -3.209 1.376 1.00 0.40 H new ATOM 0 HE2 LYS B 4 9.743 -4.715 0.416 1.00 0.54 H new ATOM 0 HE3 LYS B 4 10.509 -3.637 1.566 1.00 0.54 H new ATOM 0 HZ1 LYS B 4 10.999 -6.180 1.585 1.00 0.75 H new ATOM 0 HZ2 LYS B 4 10.890 -5.318 3.044 1.00 0.75 H new ATOM 0 HZ3 LYS B 4 9.580 -6.261 2.515 1.00 0.75 H new