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 33:sc= -0.857! USER MOD Set 1.2: A 314 CYS SG : rot -55:sc= 0.0139! USER MOD Set 1.3: A 337 CYS SG : rot -110:sc= 0.978 USER MOD Set 1.4: A 340 CYS SG : rot 165:sc= 1.16 USER MOD Set 2.1: A 302 CYS SG : rot 180:sc= 0.272 USER MOD Set 2.2: A 319 HIS : no HD1:sc= -2.47! C(o=-5.2!,f=-7.4!) USER MOD Set 2.3: A 322 CYS SG : rot -156:sc= -3! USER MOD Single : A 295 ASN : amide:sc= -0.838! C(o=-0.84!,f=-2.1!) USER MOD Single : A 299 CYS SG : rot -171:sc= -4.35! USER MOD Single : A 310 CYS SG : rot 66:sc= -5.28! USER MOD Single : A 324 SER OG : rot 180:sc= 0 USER MOD Single : A 332 SER OG : rot -60:sc= 0.0441 USER MOD Single : A 334 THR OG1 : rot 41:sc= 0.0255 USER MOD Single : A 338 SER OG : rot 180:sc=0.000543 USER MOD Single : A 339 SER OG : rot 180:sc= 0 USER MOD Single : B 1 ALA N :NH3+ -136:sc= 1.44 (180deg=1.02) USER MOD Single : B 3 THR OG1 : rot 150:sc= 0 USER MOD Single : B 4 LYS NZ :NH3+ 158:sc= 1.22 (180deg=0.91) USER MOD ----------------------------------------------------------------- ATOM 86 N ASN A 295 5.801 -8.790 0.754 1.00 0.40 N ATOM 87 CA ASN A 295 6.039 -7.398 0.447 1.00 0.28 C ATOM 88 C ASN A 295 7.144 -7.260 -0.585 1.00 0.27 C ATOM 89 O ASN A 295 8.172 -7.936 -0.508 1.00 0.33 O ATOM 90 CB ASN A 295 6.398 -6.617 1.711 1.00 0.26 C ATOM 91 CG ASN A 295 7.289 -7.368 2.692 1.00 0.37 C ATOM 92 OD1 ASN A 295 7.146 -7.216 3.903 1.00 1.07 O ATOM 93 ND2 ASN A 295 8.239 -8.145 2.190 1.00 1.25 N ATOM 0 HA ASN A 295 5.120 -6.982 0.033 1.00 0.28 H new ATOM 0 HB2 ASN A 295 6.898 -5.693 1.421 1.00 0.26 H new ATOM 0 HB3 ASN A 295 5.477 -6.334 2.221 1.00 0.26 H new ATOM 0 HD21 ASN A 295 8.878 -8.638 2.814 1.00 1.25 H new ATOM 0 HD22 ASN A 295 8.331 -8.250 1.180 1.00 1.25 H new ATOM 100 N GLU A 296 6.907 -6.405 -1.558 1.00 0.26 N ATOM 101 CA GLU A 296 7.887 -6.128 -2.594 1.00 0.31 C ATOM 102 C GLU A 296 8.878 -5.083 -2.096 1.00 0.23 C ATOM 103 O GLU A 296 8.540 -4.254 -1.252 1.00 0.31 O ATOM 104 CB GLU A 296 7.178 -5.679 -3.874 1.00 0.47 C ATOM 105 CG GLU A 296 6.174 -6.711 -4.371 1.00 0.63 C ATOM 106 CD GLU A 296 5.505 -6.328 -5.672 1.00 0.83 C ATOM 107 OE1 GLU A 296 4.605 -5.463 -5.646 1.00 1.11 O ATOM 108 OE2 GLU A 296 5.894 -6.862 -6.733 1.00 0.98 O ATOM 0 H GLU A 296 6.036 -5.884 -1.655 1.00 0.26 H new ATOM 0 HA GLU A 296 8.447 -7.034 -2.828 1.00 0.31 H new ATOM 0 HB2 GLU A 296 6.665 -4.735 -3.690 1.00 0.47 H new ATOM 0 HB3 GLU A 296 7.919 -5.493 -4.651 1.00 0.47 H new ATOM 0 HG2 GLU A 296 6.682 -7.666 -4.501 1.00 0.63 H new ATOM 0 HG3 GLU A 296 5.409 -6.858 -3.608 1.00 0.63 H new ATOM 115 N ASP A 297 10.102 -5.133 -2.599 1.00 0.22 N ATOM 116 CA ASP A 297 11.174 -4.305 -2.059 1.00 0.20 C ATOM 117 C ASP A 297 11.437 -3.096 -2.944 1.00 0.19 C ATOM 118 O ASP A 297 12.511 -2.486 -2.884 1.00 0.30 O ATOM 119 CB ASP A 297 12.463 -5.108 -1.902 1.00 0.28 C ATOM 120 CG ASP A 297 12.291 -6.355 -1.051 1.00 0.37 C ATOM 121 OD1 ASP A 297 12.422 -6.254 0.187 1.00 0.45 O ATOM 122 OD2 ASP A 297 12.014 -7.437 -1.611 1.00 0.49 O ATOM 0 H ASP A 297 10.379 -5.734 -3.376 1.00 0.22 H new ATOM 0 HA ASP A 297 10.848 -3.960 -1.078 1.00 0.20 H new ATOM 0 HB2 ASP A 297 12.826 -5.396 -2.888 1.00 0.28 H new ATOM 0 HB3 ASP A 297 13.227 -4.473 -1.454 1.00 0.28 H new ATOM 127 N GLU A 298 10.466 -2.757 -3.773 1.00 0.21 N ATOM 128 CA GLU A 298 10.537 -1.551 -4.574 1.00 0.25 C ATOM 129 C GLU A 298 9.146 -0.959 -4.756 1.00 0.25 C ATOM 130 O GLU A 298 8.171 -1.669 -4.986 1.00 0.40 O ATOM 131 CB GLU A 298 11.239 -1.791 -5.922 1.00 0.42 C ATOM 132 CG GLU A 298 11.072 -3.186 -6.508 1.00 0.89 C ATOM 133 CD GLU A 298 9.694 -3.442 -7.079 1.00 1.81 C ATOM 134 OE1 GLU A 298 9.324 -2.779 -8.067 1.00 2.25 O ATOM 135 OE2 GLU A 298 8.971 -4.301 -6.530 1.00 2.53 O ATOM 0 H GLU A 298 9.616 -3.304 -3.908 1.00 0.21 H new ATOM 0 HA GLU A 298 11.150 -0.826 -4.038 1.00 0.25 H new ATOM 0 HB2 GLU A 298 10.862 -1.065 -6.643 1.00 0.42 H new ATOM 0 HB3 GLU A 298 12.304 -1.593 -5.798 1.00 0.42 H new ATOM 0 HG2 GLU A 298 11.814 -3.333 -7.293 1.00 0.89 H new ATOM 0 HG3 GLU A 298 11.278 -3.924 -5.733 1.00 0.89 H new ATOM 142 N CYS A 299 9.075 0.350 -4.600 1.00 0.18 N ATOM 143 CA CYS A 299 7.814 1.071 -4.637 1.00 0.17 C ATOM 144 C CYS A 299 7.157 0.982 -6.007 1.00 0.18 C ATOM 145 O CYS A 299 7.811 1.138 -7.033 1.00 0.21 O ATOM 146 CB CYS A 299 8.062 2.531 -4.275 1.00 0.17 C ATOM 147 SG CYS A 299 6.590 3.599 -4.396 1.00 0.17 S ATOM 0 H CYS A 299 9.889 0.944 -4.444 1.00 0.18 H new ATOM 0 HA CYS A 299 7.136 0.615 -3.916 1.00 0.17 H new ATOM 0 HB2 CYS A 299 8.448 2.579 -3.257 1.00 0.17 H new ATOM 0 HB3 CYS A 299 8.838 2.928 -4.929 1.00 0.17 H new ATOM 0 HG CYS A 299 6.943 4.842 -4.253 1.00 0.17 H new ATOM 152 N ALA A 300 5.842 0.770 -6.002 1.00 0.21 N ATOM 153 CA ALA A 300 5.056 0.688 -7.231 1.00 0.26 C ATOM 154 C ALA A 300 5.081 2.012 -7.994 1.00 0.26 C ATOM 155 O ALA A 300 4.821 2.054 -9.195 1.00 0.31 O ATOM 156 CB ALA A 300 3.623 0.294 -6.907 1.00 0.31 C ATOM 0 H ALA A 300 5.294 0.651 -5.150 1.00 0.21 H new ATOM 0 HA ALA A 300 5.502 -0.075 -7.869 1.00 0.26 H new ATOM 0 HB1 ALA A 300 3.044 0.235 -7.829 1.00 0.31 H new ATOM 0 HB2 ALA A 300 3.616 -0.677 -6.412 1.00 0.31 H new ATOM 0 HB3 ALA A 300 3.180 1.041 -6.248 1.00 0.31 H new ATOM 162 N VAL A 301 5.402 3.089 -7.281 1.00 0.22 N ATOM 163 CA VAL A 301 5.431 4.428 -7.861 1.00 0.23 C ATOM 164 C VAL A 301 6.704 4.668 -8.678 1.00 0.25 C ATOM 165 O VAL A 301 6.646 4.801 -9.899 1.00 0.31 O ATOM 166 CB VAL A 301 5.302 5.519 -6.767 1.00 0.20 C ATOM 167 CG1 VAL A 301 5.481 6.914 -7.350 1.00 0.22 C ATOM 168 CG2 VAL A 301 3.960 5.414 -6.058 1.00 0.22 C ATOM 0 H VAL A 301 5.648 3.058 -6.292 1.00 0.22 H new ATOM 0 HA VAL A 301 4.574 4.495 -8.531 1.00 0.23 H new ATOM 0 HB VAL A 301 6.097 5.351 -6.040 1.00 0.20 H new ATOM 0 HG11 VAL A 301 5.385 7.655 -6.557 1.00 0.22 H new ATOM 0 HG12 VAL A 301 6.469 6.995 -7.804 1.00 0.22 H new ATOM 0 HG13 VAL A 301 4.718 7.092 -8.108 1.00 0.22 H new ATOM 0 HG21 VAL A 301 3.890 6.189 -5.294 1.00 0.22 H new ATOM 0 HG22 VAL A 301 3.155 5.544 -6.781 1.00 0.22 H new ATOM 0 HG23 VAL A 301 3.872 4.434 -5.590 1.00 0.22 H new ATOM 178 N CYS A 302 7.849 4.716 -8.005 1.00 0.25 N ATOM 179 CA CYS A 302 9.099 5.097 -8.662 1.00 0.31 C ATOM 180 C CYS A 302 10.081 3.933 -8.759 1.00 0.29 C ATOM 181 O CYS A 302 11.184 4.086 -9.282 1.00 0.33 O ATOM 182 CB CYS A 302 9.739 6.256 -7.902 1.00 0.34 C ATOM 183 SG CYS A 302 9.933 5.936 -6.119 1.00 0.29 S ATOM 0 H CYS A 302 7.940 4.498 -7.013 1.00 0.25 H new ATOM 0 HA CYS A 302 8.859 5.401 -9.681 1.00 0.31 H new ATOM 0 HB2 CYS A 302 10.717 6.467 -8.334 1.00 0.34 H new ATOM 0 HB3 CYS A 302 9.130 7.150 -8.039 1.00 0.34 H new ATOM 0 HG CYS A 302 10.484 6.967 -5.551 1.00 0.29 H new ATOM 188 N ARG A 303 9.669 2.773 -8.252 1.00 0.27 N ATOM 189 CA ARG A 303 10.494 1.560 -8.277 1.00 0.30 C ATOM 190 C ARG A 303 11.792 1.745 -7.497 1.00 0.26 C ATOM 191 O ARG A 303 12.812 1.120 -7.794 1.00 0.29 O ATOM 192 CB ARG A 303 10.774 1.126 -9.718 1.00 0.41 C ATOM 193 CG ARG A 303 9.506 0.783 -10.478 1.00 0.54 C ATOM 194 CD ARG A 303 8.735 -0.320 -9.771 1.00 0.66 C ATOM 195 NE ARG A 303 7.402 -0.521 -10.336 1.00 1.24 N ATOM 196 CZ ARG A 303 6.526 -1.415 -9.873 1.00 1.48 C ATOM 197 NH1 ARG A 303 6.872 -2.248 -8.901 1.00 1.13 N ATOM 198 NH2 ARG A 303 5.311 -1.490 -10.403 1.00 2.38 N ATOM 0 H ARG A 303 8.757 2.644 -7.813 1.00 0.27 H new ATOM 0 HA ARG A 303 9.931 0.767 -7.784 1.00 0.30 H new ATOM 0 HB2 ARG A 303 11.301 1.925 -10.239 1.00 0.41 H new ATOM 0 HB3 ARG A 303 11.435 0.260 -9.711 1.00 0.41 H new ATOM 0 HG2 ARG A 303 8.880 1.670 -10.568 1.00 0.54 H new ATOM 0 HG3 ARG A 303 9.758 0.466 -11.490 1.00 0.54 H new ATOM 0 HD2 ARG A 303 9.298 -1.251 -9.836 1.00 0.66 H new ATOM 0 HD3 ARG A 303 8.645 -0.075 -8.713 1.00 0.66 H new ATOM 0 HE ARG A 303 7.125 0.056 -11.130 1.00 1.24 H new ATOM 0 HH11 ARG A 303 7.811 -2.207 -8.504 1.00 1.13 H new ATOM 0 HH12 ARG A 303 6.199 -2.930 -8.550 1.00 1.13 H new ATOM 0 HH21 ARG A 303 5.047 -0.864 -11.164 1.00 2.38 H new ATOM 0 HH22 ARG A 303 4.642 -2.173 -10.049 1.00 2.38 H new ATOM 212 N ASP A 304 11.744 2.610 -6.497 1.00 0.24 N ATOM 213 CA ASP A 304 12.863 2.794 -5.589 1.00 0.27 C ATOM 214 C ASP A 304 12.575 2.019 -4.303 1.00 0.24 C ATOM 215 O ASP A 304 11.513 1.413 -4.172 1.00 0.31 O ATOM 216 CB ASP A 304 13.064 4.282 -5.295 1.00 0.34 C ATOM 217 CG ASP A 304 14.490 4.631 -4.902 1.00 0.77 C ATOM 218 OD1 ASP A 304 14.986 4.071 -3.903 1.00 1.21 O ATOM 219 OD2 ASP A 304 15.132 5.447 -5.597 1.00 1.54 O ATOM 0 H ASP A 304 10.936 3.199 -6.293 1.00 0.24 H new ATOM 0 HA ASP A 304 13.780 2.418 -6.042 1.00 0.27 H new ATOM 0 HB2 ASP A 304 12.786 4.860 -6.176 1.00 0.34 H new ATOM 0 HB3 ASP A 304 12.390 4.581 -4.492 1.00 0.34 H new ATOM 224 N GLY A 305 13.495 2.053 -3.358 1.00 0.27 N ATOM 225 CA GLY A 305 13.346 1.267 -2.151 1.00 0.31 C ATOM 226 C GLY A 305 13.652 2.072 -0.909 1.00 0.35 C ATOM 227 O GLY A 305 13.777 3.295 -0.974 1.00 0.70 O ATOM 0 H GLY A 305 14.347 2.612 -3.403 1.00 0.27 H new ATOM 0 HA2 GLY A 305 12.328 0.883 -2.092 1.00 0.31 H new ATOM 0 HA3 GLY A 305 14.010 0.404 -2.196 1.00 0.31 H new ATOM 231 N GLY A 306 13.776 1.396 0.217 1.00 0.33 N ATOM 232 CA GLY A 306 14.058 2.080 1.460 1.00 0.35 C ATOM 233 C GLY A 306 12.893 2.019 2.418 1.00 0.34 C ATOM 234 O GLY A 306 12.463 0.934 2.813 1.00 0.40 O ATOM 0 H GLY A 306 13.687 0.383 0.295 1.00 0.33 H new ATOM 0 HA2 GLY A 306 14.935 1.634 1.928 1.00 0.35 H new ATOM 0 HA3 GLY A 306 14.302 3.122 1.253 1.00 0.35 H new ATOM 238 N GLU A 307 12.386 3.184 2.782 1.00 0.37 N ATOM 239 CA GLU A 307 11.252 3.288 3.691 1.00 0.42 C ATOM 240 C GLU A 307 9.950 2.975 2.957 1.00 0.33 C ATOM 241 O GLU A 307 9.233 3.875 2.515 1.00 0.39 O ATOM 242 CB GLU A 307 11.202 4.689 4.302 1.00 0.59 C ATOM 243 CG GLU A 307 12.514 5.099 4.946 1.00 0.74 C ATOM 244 CD GLU A 307 12.461 6.468 5.580 1.00 1.17 C ATOM 245 OE1 GLU A 307 12.104 6.555 6.772 1.00 1.51 O ATOM 246 OE2 GLU A 307 12.796 7.461 4.898 1.00 1.91 O ATOM 0 H GLU A 307 12.745 4.082 2.459 1.00 0.37 H new ATOM 0 HA GLU A 307 11.374 2.560 4.493 1.00 0.42 H new ATOM 0 HB2 GLU A 307 10.943 5.409 3.526 1.00 0.59 H new ATOM 0 HB3 GLU A 307 10.409 4.726 5.049 1.00 0.59 H new ATOM 0 HG2 GLU A 307 12.785 4.364 5.704 1.00 0.74 H new ATOM 0 HG3 GLU A 307 13.302 5.084 4.193 1.00 0.74 H new ATOM 253 N LEU A 308 9.666 1.689 2.822 1.00 0.24 N ATOM 254 CA LEU A 308 8.502 1.224 2.081 1.00 0.16 C ATOM 255 C LEU A 308 7.312 0.964 2.997 1.00 0.15 C ATOM 256 O LEU A 308 7.469 0.611 4.166 1.00 0.21 O ATOM 257 CB LEU A 308 8.841 -0.059 1.330 1.00 0.16 C ATOM 258 CG LEU A 308 9.915 0.069 0.254 1.00 0.15 C ATOM 259 CD1 LEU A 308 10.399 -1.309 -0.153 1.00 0.18 C ATOM 260 CD2 LEU A 308 9.373 0.819 -0.956 1.00 0.14 C ATOM 0 H LEU A 308 10.233 0.940 3.221 1.00 0.24 H new ATOM 0 HA LEU A 308 8.228 2.012 1.379 1.00 0.16 H new ATOM 0 HB2 LEU A 308 9.165 -0.807 2.054 1.00 0.16 H new ATOM 0 HB3 LEU A 308 7.931 -0.438 0.866 1.00 0.16 H new ATOM 0 HG LEU A 308 10.754 0.636 0.659 1.00 0.15 H new ATOM 0 HD11 LEU A 308 11.166 -1.213 -0.922 1.00 0.18 H new ATOM 0 HD12 LEU A 308 10.817 -1.819 0.715 1.00 0.18 H new ATOM 0 HD13 LEU A 308 9.562 -1.887 -0.545 1.00 0.18 H new ATOM 0 HD21 LEU A 308 10.153 0.901 -1.713 1.00 0.14 H new ATOM 0 HD22 LEU A 308 8.522 0.277 -1.369 1.00 0.14 H new ATOM 0 HD23 LEU A 308 9.055 1.817 -0.653 1.00 0.14 H new ATOM 272 N ILE A 309 6.125 1.137 2.445 1.00 0.12 N ATOM 273 CA ILE A 309 4.893 0.779 3.115 1.00 0.12 C ATOM 274 C ILE A 309 4.045 -0.079 2.176 1.00 0.11 C ATOM 275 O ILE A 309 3.620 0.368 1.113 1.00 0.15 O ATOM 276 CB ILE A 309 4.108 2.028 3.588 1.00 0.13 C ATOM 277 CG1 ILE A 309 2.768 1.619 4.205 1.00 0.15 C ATOM 278 CG2 ILE A 309 3.900 3.016 2.448 1.00 0.14 C ATOM 279 CD1 ILE A 309 1.961 2.788 4.718 1.00 0.21 C ATOM 0 H ILE A 309 5.990 1.532 1.514 1.00 0.12 H new ATOM 0 HA ILE A 309 5.137 0.208 4.011 1.00 0.12 H new ATOM 0 HB ILE A 309 4.702 2.527 4.353 1.00 0.13 H new ATOM 0 HG12 ILE A 309 2.182 1.082 3.459 1.00 0.15 H new ATOM 0 HG13 ILE A 309 2.951 0.926 5.026 1.00 0.15 H new ATOM 0 HG21 ILE A 309 3.346 3.881 2.813 1.00 0.14 H new ATOM 0 HG22 ILE A 309 4.868 3.340 2.066 1.00 0.14 H new ATOM 0 HG23 ILE A 309 3.337 2.535 1.648 1.00 0.14 H new ATOM 0 HD11 ILE A 309 1.024 2.426 5.142 1.00 0.21 H new ATOM 0 HD12 ILE A 309 2.528 3.312 5.487 1.00 0.21 H new ATOM 0 HD13 ILE A 309 1.747 3.471 3.896 1.00 0.21 H new ATOM 291 N CYS A 310 3.849 -1.325 2.559 1.00 0.12 N ATOM 292 CA CYS A 310 3.197 -2.304 1.707 1.00 0.12 C ATOM 293 C CYS A 310 1.757 -2.524 2.137 1.00 0.11 C ATOM 294 O CYS A 310 1.417 -2.406 3.321 1.00 0.12 O ATOM 295 CB CYS A 310 3.960 -3.623 1.761 1.00 0.14 C ATOM 296 SG CYS A 310 5.736 -3.422 1.993 1.00 1.36 S ATOM 0 H CYS A 310 4.136 -1.689 3.468 1.00 0.12 H new ATOM 0 HA CYS A 310 3.196 -1.925 0.685 1.00 0.12 H new ATOM 0 HB2 CYS A 310 3.562 -4.230 2.575 1.00 0.14 H new ATOM 0 HB3 CYS A 310 3.783 -4.173 0.837 1.00 0.14 H new ATOM 0 HG CYS A 310 5.966 -2.920 3.170 1.00 1.36 H new ATOM 302 N CYS A 311 0.918 -2.824 1.162 1.00 0.11 N ATOM 303 CA CYS A 311 -0.486 -3.095 1.401 1.00 0.12 C ATOM 304 C CYS A 311 -0.680 -4.469 2.036 1.00 0.14 C ATOM 305 O CYS A 311 0.156 -5.363 1.877 1.00 0.17 O ATOM 306 CB CYS A 311 -1.259 -2.998 0.084 1.00 0.16 C ATOM 307 SG CYS A 311 -3.010 -3.500 0.190 1.00 0.20 S ATOM 0 H CYS A 311 1.192 -2.886 0.182 1.00 0.11 H new ATOM 0 HA CYS A 311 -0.871 -2.351 2.099 1.00 0.12 H new ATOM 0 HB2 CYS A 311 -1.211 -1.970 -0.275 1.00 0.16 H new ATOM 0 HB3 CYS A 311 -0.761 -3.619 -0.660 1.00 0.16 H new ATOM 0 HG CYS A 311 -3.479 -3.193 1.363 1.00 0.20 H new ATOM 312 N ASP A 312 -1.754 -4.615 2.793 1.00 0.19 N ATOM 313 CA ASP A 312 -2.106 -5.901 3.375 1.00 0.26 C ATOM 314 C ASP A 312 -2.342 -6.947 2.283 1.00 0.27 C ATOM 315 O ASP A 312 -1.567 -7.892 2.140 1.00 0.31 O ATOM 316 CB ASP A 312 -3.333 -5.789 4.278 1.00 0.35 C ATOM 317 CG ASP A 312 -3.697 -7.123 4.900 1.00 0.53 C ATOM 318 OD1 ASP A 312 -2.895 -7.650 5.701 1.00 0.66 O ATOM 319 OD2 ASP A 312 -4.786 -7.651 4.598 1.00 0.64 O ATOM 0 H ASP A 312 -2.399 -3.858 3.020 1.00 0.19 H new ATOM 0 HA ASP A 312 -1.265 -6.223 3.989 1.00 0.26 H new ATOM 0 HB2 ASP A 312 -3.139 -5.061 5.066 1.00 0.35 H new ATOM 0 HB3 ASP A 312 -4.178 -5.415 3.699 1.00 0.35 H new ATOM 324 N GLY A 313 -3.405 -6.746 1.508 1.00 0.29 N ATOM 325 CA GLY A 313 -3.840 -7.740 0.537 1.00 0.37 C ATOM 326 C GLY A 313 -2.952 -7.855 -0.693 1.00 0.28 C ATOM 327 O GLY A 313 -3.068 -8.823 -1.446 1.00 0.31 O ATOM 0 H GLY A 313 -3.979 -5.903 1.535 1.00 0.29 H new ATOM 0 HA2 GLY A 313 -3.886 -8.712 1.028 1.00 0.37 H new ATOM 0 HA3 GLY A 313 -4.853 -7.496 0.216 1.00 0.37 H new ATOM 331 N CYS A 314 -2.076 -6.888 -0.916 1.00 0.25 N ATOM 332 CA CYS A 314 -1.188 -6.938 -2.070 1.00 0.24 C ATOM 333 C CYS A 314 0.224 -6.529 -1.669 1.00 0.18 C ATOM 334 O CYS A 314 0.420 -5.524 -0.987 1.00 0.17 O ATOM 335 CB CYS A 314 -1.711 -6.066 -3.220 1.00 0.35 C ATOM 336 SG CYS A 314 -1.716 -4.277 -2.887 1.00 1.34 S ATOM 0 H CYS A 314 -1.960 -6.067 -0.322 1.00 0.25 H new ATOM 0 HA CYS A 314 -1.160 -7.966 -2.431 1.00 0.24 H new ATOM 0 HB2 CYS A 314 -1.102 -6.254 -4.104 1.00 0.35 H new ATOM 0 HB3 CYS A 314 -2.727 -6.379 -3.460 1.00 0.35 H new ATOM 0 HG CYS A 314 -2.388 -4.040 -1.799 1.00 1.34 H new ATOM 341 N PRO A 315 1.228 -7.321 -2.083 1.00 0.22 N ATOM 342 CA PRO A 315 2.630 -7.115 -1.692 1.00 0.23 C ATOM 343 C PRO A 315 3.236 -5.803 -2.193 1.00 0.19 C ATOM 344 O PRO A 315 4.378 -5.494 -1.858 1.00 0.22 O ATOM 345 CB PRO A 315 3.363 -8.306 -2.321 1.00 0.33 C ATOM 346 CG PRO A 315 2.471 -8.782 -3.411 1.00 0.52 C ATOM 347 CD PRO A 315 1.072 -8.499 -2.952 1.00 0.31 C ATOM 0 HA PRO A 315 2.716 -7.051 -0.607 1.00 0.23 H new ATOM 0 HB2 PRO A 315 4.336 -8.008 -2.711 1.00 0.33 H new ATOM 0 HB3 PRO A 315 3.541 -9.091 -1.586 1.00 0.33 H new ATOM 0 HG2 PRO A 315 2.687 -8.265 -4.346 1.00 0.52 H new ATOM 0 HG3 PRO A 315 2.614 -9.847 -3.595 1.00 0.52 H new ATOM 0 HD2 PRO A 315 0.408 -8.294 -3.791 1.00 0.31 H new ATOM 0 HD3 PRO A 315 0.648 -9.345 -2.410 1.00 0.31 H new ATOM 355 N ARG A 316 2.487 -5.038 -2.989 1.00 0.18 N ATOM 356 CA ARG A 316 2.978 -3.754 -3.483 1.00 0.18 C ATOM 357 C ARG A 316 3.355 -2.839 -2.334 1.00 0.14 C ATOM 358 O ARG A 316 2.539 -2.558 -1.452 1.00 0.17 O ATOM 359 CB ARG A 316 1.953 -3.034 -4.362 1.00 0.22 C ATOM 360 CG ARG A 316 1.899 -3.518 -5.800 1.00 0.32 C ATOM 361 CD ARG A 316 1.233 -2.481 -6.692 1.00 0.39 C ATOM 362 NE ARG A 316 0.990 -2.981 -8.045 1.00 0.67 N ATOM 363 CZ ARG A 316 0.168 -2.400 -8.923 1.00 0.87 C ATOM 364 NH1 ARG A 316 -0.521 -1.317 -8.575 1.00 1.30 N ATOM 365 NH2 ARG A 316 0.028 -2.907 -10.145 1.00 1.11 N ATOM 0 H ARG A 316 1.548 -5.283 -3.302 1.00 0.18 H new ATOM 0 HA ARG A 316 3.856 -3.980 -4.088 1.00 0.18 H new ATOM 0 HB2 ARG A 316 0.965 -3.152 -3.916 1.00 0.22 H new ATOM 0 HB3 ARG A 316 2.178 -1.968 -4.360 1.00 0.22 H new ATOM 0 HG2 ARG A 316 2.908 -3.720 -6.159 1.00 0.32 H new ATOM 0 HG3 ARG A 316 1.349 -4.457 -5.852 1.00 0.32 H new ATOM 0 HD2 ARG A 316 0.287 -2.176 -6.245 1.00 0.39 H new ATOM 0 HD3 ARG A 316 1.862 -1.593 -6.744 1.00 0.39 H new ATOM 0 HE ARG A 316 1.479 -3.827 -8.337 1.00 0.67 H new ATOM 0 HH11 ARG A 316 -0.422 -0.929 -7.637 1.00 1.30 H new ATOM 0 HH12 ARG A 316 -1.148 -0.874 -9.246 1.00 1.30 H new ATOM 0 HH21 ARG A 316 0.549 -3.742 -10.414 1.00 1.11 H new ATOM 0 HH22 ARG A 316 -0.600 -2.461 -10.813 1.00 1.11 H new ATOM 379 N ALA A 317 4.592 -2.383 -2.351 1.00 0.12 N ATOM 380 CA ALA A 317 5.071 -1.439 -1.365 1.00 0.11 C ATOM 381 C ALA A 317 5.215 -0.067 -2.002 1.00 0.10 C ATOM 382 O ALA A 317 5.423 0.046 -3.212 1.00 0.14 O ATOM 383 CB ALA A 317 6.390 -1.907 -0.774 1.00 0.14 C ATOM 0 H ALA A 317 5.288 -2.655 -3.045 1.00 0.12 H new ATOM 0 HA ALA A 317 4.349 -1.373 -0.551 1.00 0.11 H new ATOM 0 HB1 ALA A 317 6.734 -1.184 -0.035 1.00 0.14 H new ATOM 0 HB2 ALA A 317 6.251 -2.877 -0.296 1.00 0.14 H new ATOM 0 HB3 ALA A 317 7.133 -1.997 -1.567 1.00 0.14 H new ATOM 389 N PHE A 318 5.069 0.970 -1.206 1.00 0.11 N ATOM 390 CA PHE A 318 5.140 2.326 -1.714 1.00 0.10 C ATOM 391 C PHE A 318 6.008 3.184 -0.820 1.00 0.11 C ATOM 392 O PHE A 318 6.399 2.767 0.264 1.00 0.14 O ATOM 393 CB PHE A 318 3.743 2.949 -1.783 1.00 0.12 C ATOM 394 CG PHE A 318 2.742 2.183 -2.598 1.00 0.13 C ATOM 395 CD1 PHE A 318 2.099 1.076 -2.069 1.00 0.15 C ATOM 396 CD2 PHE A 318 2.472 2.548 -3.906 1.00 0.18 C ATOM 397 CE1 PHE A 318 1.199 0.355 -2.828 1.00 0.19 C ATOM 398 CE2 PHE A 318 1.579 1.829 -4.670 1.00 0.21 C ATOM 399 CZ PHE A 318 0.842 0.805 -4.077 1.00 0.21 C ATOM 0 H PHE A 318 4.900 0.901 -0.202 1.00 0.11 H new ATOM 0 HA PHE A 318 5.572 2.283 -2.714 1.00 0.10 H new ATOM 0 HB2 PHE A 318 3.358 3.053 -0.768 1.00 0.12 H new ATOM 0 HB3 PHE A 318 3.831 3.954 -2.195 1.00 0.12 H new ATOM 0 HD1 PHE A 318 2.304 0.774 -1.053 1.00 0.15 H new ATOM 0 HD2 PHE A 318 2.968 3.407 -4.333 1.00 0.18 H new ATOM 0 HE1 PHE A 318 0.776 -0.561 -2.441 1.00 0.19 H new ATOM 0 HE2 PHE A 318 1.451 2.056 -5.718 1.00 0.21 H new ATOM 0 HZ PHE A 318 -0.001 0.370 -4.593 1.00 0.21 H new ATOM 409 N HIS A 319 6.314 4.378 -1.289 1.00 0.11 N ATOM 410 CA HIS A 319 6.954 5.372 -0.457 1.00 0.12 C ATOM 411 C HIS A 319 5.906 6.338 0.063 1.00 0.12 C ATOM 412 O HIS A 319 4.933 6.622 -0.642 1.00 0.13 O ATOM 413 CB HIS A 319 8.033 6.131 -1.226 1.00 0.14 C ATOM 414 CG HIS A 319 9.261 5.321 -1.492 1.00 0.14 C ATOM 415 ND1 HIS A 319 9.591 4.916 -2.759 1.00 0.16 N ATOM 416 CD2 HIS A 319 10.208 4.892 -0.626 1.00 0.17 C ATOM 417 CE1 HIS A 319 10.728 4.256 -2.640 1.00 0.18 C ATOM 418 NE2 HIS A 319 11.140 4.216 -1.365 1.00 0.18 N ATOM 0 H HIS A 319 6.128 4.682 -2.245 1.00 0.11 H new ATOM 0 HA HIS A 319 7.438 4.866 0.378 1.00 0.12 H new ATOM 0 HB2 HIS A 319 7.619 6.471 -2.176 1.00 0.14 H new ATOM 0 HB3 HIS A 319 8.311 7.022 -0.662 1.00 0.14 H new ATOM 0 HD2 HIS A 319 10.225 5.052 0.442 1.00 0.17 H new ATOM 0 HE1 HIS A 319 11.259 3.805 -3.465 1.00 0.18 H new ATOM 0 HE2 HIS A 319 11.986 3.768 -1.013 1.00 0.18 H new ATOM 426 N LEU A 320 6.096 6.833 1.271 1.00 0.14 N ATOM 427 CA LEU A 320 5.089 7.657 1.930 1.00 0.15 C ATOM 428 C LEU A 320 4.678 8.847 1.064 1.00 0.14 C ATOM 429 O LEU A 320 3.490 9.049 0.791 1.00 0.15 O ATOM 430 CB LEU A 320 5.610 8.142 3.280 1.00 0.18 C ATOM 431 CG LEU A 320 5.882 7.040 4.306 1.00 0.22 C ATOM 432 CD1 LEU A 320 6.449 7.633 5.587 1.00 0.27 C ATOM 433 CD2 LEU A 320 4.609 6.261 4.597 1.00 0.23 C ATOM 0 H LEU A 320 6.941 6.680 1.822 1.00 0.14 H new ATOM 0 HA LEU A 320 4.204 7.040 2.085 1.00 0.15 H new ATOM 0 HB2 LEU A 320 6.532 8.700 3.117 1.00 0.18 H new ATOM 0 HB3 LEU A 320 4.886 8.839 3.702 1.00 0.18 H new ATOM 0 HG LEU A 320 6.619 6.354 3.889 1.00 0.22 H new ATOM 0 HD11 LEU A 320 6.636 6.835 6.306 1.00 0.27 H new ATOM 0 HD12 LEU A 320 7.383 8.150 5.366 1.00 0.27 H new ATOM 0 HD13 LEU A 320 5.734 8.340 6.008 1.00 0.27 H new ATOM 0 HD21 LEU A 320 4.819 5.481 5.329 1.00 0.23 H new ATOM 0 HD22 LEU A 320 3.852 6.937 4.995 1.00 0.23 H new ATOM 0 HD23 LEU A 320 4.242 5.806 3.677 1.00 0.23 H new ATOM 445 N ALA A 321 5.670 9.601 0.604 1.00 0.15 N ATOM 446 CA ALA A 321 5.433 10.810 -0.182 1.00 0.16 C ATOM 447 C ALA A 321 5.027 10.484 -1.618 1.00 0.16 C ATOM 448 O ALA A 321 4.458 11.322 -2.321 1.00 0.20 O ATOM 449 CB ALA A 321 6.679 11.681 -0.176 1.00 0.19 C ATOM 0 H ALA A 321 6.656 9.395 0.763 1.00 0.15 H new ATOM 0 HA ALA A 321 4.606 11.350 0.278 1.00 0.16 H new ATOM 0 HB1 ALA A 321 6.497 12.581 -0.763 1.00 0.19 H new ATOM 0 HB2 ALA A 321 6.923 11.960 0.849 1.00 0.19 H new ATOM 0 HB3 ALA A 321 7.512 11.127 -0.609 1.00 0.19 H new ATOM 455 N CYS A 322 5.332 9.270 -2.058 1.00 0.15 N ATOM 456 CA CYS A 322 4.999 8.850 -3.415 1.00 0.16 C ATOM 457 C CYS A 322 3.519 8.506 -3.532 1.00 0.14 C ATOM 458 O CYS A 322 2.952 8.530 -4.624 1.00 0.18 O ATOM 459 CB CYS A 322 5.864 7.666 -3.849 1.00 0.17 C ATOM 460 SG CYS A 322 7.642 8.047 -3.927 1.00 0.21 S ATOM 0 H CYS A 322 5.807 8.561 -1.499 1.00 0.15 H new ATOM 0 HA CYS A 322 5.207 9.686 -4.083 1.00 0.16 H new ATOM 0 HB2 CYS A 322 5.709 6.840 -3.154 1.00 0.17 H new ATOM 0 HB3 CYS A 322 5.531 7.325 -4.829 1.00 0.17 H new ATOM 0 HG CYS A 322 8.227 7.221 -4.743 1.00 0.21 H new ATOM 465 N LEU A 323 2.899 8.192 -2.405 1.00 0.13 N ATOM 466 CA LEU A 323 1.469 7.925 -2.368 1.00 0.15 C ATOM 467 C LEU A 323 0.662 9.201 -2.551 1.00 0.19 C ATOM 468 O LEU A 323 1.169 10.305 -2.356 1.00 0.20 O ATOM 469 CB LEU A 323 1.098 7.267 -1.043 1.00 0.15 C ATOM 470 CG LEU A 323 1.491 5.800 -0.929 1.00 0.15 C ATOM 471 CD1 LEU A 323 1.277 5.305 0.488 1.00 0.19 C ATOM 472 CD2 LEU A 323 0.688 4.964 -1.913 1.00 0.20 C ATOM 0 H LEU A 323 3.365 8.116 -1.501 1.00 0.13 H new ATOM 0 HA LEU A 323 1.231 7.252 -3.192 1.00 0.15 H new ATOM 0 HB2 LEU A 323 1.573 7.820 -0.233 1.00 0.15 H new ATOM 0 HB3 LEU A 323 0.021 7.353 -0.899 1.00 0.15 H new ATOM 0 HG LEU A 323 2.549 5.701 -1.172 1.00 0.15 H new ATOM 0 HD11 LEU A 323 1.562 4.255 0.554 1.00 0.19 H new ATOM 0 HD12 LEU A 323 1.889 5.891 1.174 1.00 0.19 H new ATOM 0 HD13 LEU A 323 0.226 5.413 0.756 1.00 0.19 H new ATOM 0 HD21 LEU A 323 0.978 3.917 -1.822 1.00 0.20 H new ATOM 0 HD22 LEU A 323 -0.375 5.067 -1.695 1.00 0.20 H new ATOM 0 HD23 LEU A 323 0.885 5.308 -2.928 1.00 0.20 H new ATOM 484 N SER A 324 -0.578 9.042 -2.972 1.00 0.24 N ATOM 485 CA SER A 324 -1.504 10.153 -3.071 1.00 0.30 C ATOM 486 C SER A 324 -2.892 9.703 -2.615 1.00 0.33 C ATOM 487 O SER A 324 -3.498 8.831 -3.239 1.00 0.38 O ATOM 488 CB SER A 324 -1.546 10.677 -4.506 1.00 0.39 C ATOM 489 OG SER A 324 -2.289 11.883 -4.601 1.00 0.93 O ATOM 0 H SER A 324 -0.970 8.144 -3.254 1.00 0.24 H new ATOM 0 HA SER A 324 -1.169 10.964 -2.424 1.00 0.30 H new ATOM 0 HB2 SER A 324 -0.530 10.846 -4.862 1.00 0.39 H new ATOM 0 HB3 SER A 324 -1.990 9.923 -5.156 1.00 0.39 H new ATOM 0 HG SER A 324 -2.294 12.191 -5.531 1.00 0.93 H new ATOM 495 N PRO A 325 -3.405 10.260 -1.505 1.00 0.33 N ATOM 496 CA PRO A 325 -2.698 11.257 -0.693 1.00 0.30 C ATOM 497 C PRO A 325 -1.536 10.639 0.080 1.00 0.26 C ATOM 498 O PRO A 325 -1.643 9.525 0.595 1.00 0.31 O ATOM 499 CB PRO A 325 -3.775 11.769 0.280 1.00 0.35 C ATOM 500 CG PRO A 325 -5.069 11.226 -0.227 1.00 0.61 C ATOM 501 CD PRO A 325 -4.724 9.960 -0.949 1.00 0.40 C ATOM 0 HA PRO A 325 -2.258 12.044 -1.306 1.00 0.30 H new ATOM 0 HB2 PRO A 325 -3.579 11.427 1.296 1.00 0.35 H new ATOM 0 HB3 PRO A 325 -3.792 12.859 0.307 1.00 0.35 H new ATOM 0 HG2 PRO A 325 -5.760 11.033 0.593 1.00 0.61 H new ATOM 0 HG3 PRO A 325 -5.557 11.936 -0.894 1.00 0.61 H new ATOM 0 HD2 PRO A 325 -4.695 9.104 -0.275 1.00 0.40 H new ATOM 0 HD3 PRO A 325 -5.449 9.727 -1.729 1.00 0.40 H new ATOM 509 N PRO A 326 -0.409 11.358 0.156 1.00 0.22 N ATOM 510 CA PRO A 326 0.805 10.868 0.807 1.00 0.20 C ATOM 511 C PRO A 326 0.642 10.728 2.315 1.00 0.21 C ATOM 512 O PRO A 326 -0.017 11.547 2.961 1.00 0.28 O ATOM 513 CB PRO A 326 1.864 11.935 0.490 1.00 0.20 C ATOM 514 CG PRO A 326 1.250 12.845 -0.525 1.00 0.42 C ATOM 515 CD PRO A 326 -0.237 12.714 -0.379 1.00 0.27 C ATOM 0 HA PRO A 326 1.068 9.873 0.448 1.00 0.20 H new ATOM 0 HB2 PRO A 326 2.142 12.486 1.388 1.00 0.20 H new ATOM 0 HB3 PRO A 326 2.774 11.477 0.102 1.00 0.20 H new ATOM 0 HG2 PRO A 326 1.565 13.876 -0.362 1.00 0.42 H new ATOM 0 HG3 PRO A 326 1.566 12.571 -1.532 1.00 0.42 H new ATOM 0 HD2 PRO A 326 -0.642 13.467 0.297 1.00 0.27 H new ATOM 0 HD3 PRO A 326 -0.747 12.836 -1.335 1.00 0.27 H new ATOM 523 N LEU A 327 1.240 9.685 2.865 1.00 0.23 N ATOM 524 CA LEU A 327 1.200 9.447 4.297 1.00 0.25 C ATOM 525 C LEU A 327 2.408 10.079 4.974 1.00 0.25 C ATOM 526 O LEU A 327 3.545 9.872 4.557 1.00 0.32 O ATOM 527 CB LEU A 327 1.158 7.942 4.606 1.00 0.29 C ATOM 528 CG LEU A 327 -0.209 7.258 4.452 1.00 0.35 C ATOM 529 CD1 LEU A 327 -1.251 7.944 5.322 1.00 1.03 C ATOM 530 CD2 LEU A 327 -0.659 7.233 2.999 1.00 0.81 C ATOM 0 H LEU A 327 1.762 8.986 2.337 1.00 0.23 H new ATOM 0 HA LEU A 327 0.291 9.905 4.687 1.00 0.25 H new ATOM 0 HB2 LEU A 327 1.870 7.438 3.952 1.00 0.29 H new ATOM 0 HB3 LEU A 327 1.503 7.792 5.629 1.00 0.29 H new ATOM 0 HG LEU A 327 -0.102 6.225 4.784 1.00 0.35 H new ATOM 0 HD11 LEU A 327 -2.213 7.446 5.199 1.00 1.03 H new ATOM 0 HD12 LEU A 327 -0.945 7.890 6.367 1.00 1.03 H new ATOM 0 HD13 LEU A 327 -1.343 8.988 5.024 1.00 1.03 H new ATOM 0 HD21 LEU A 327 -1.630 6.742 2.927 1.00 0.81 H new ATOM 0 HD22 LEU A 327 -0.740 8.254 2.626 1.00 0.81 H new ATOM 0 HD23 LEU A 327 0.070 6.685 2.402 1.00 0.81 H new ATOM 542 N ARG A 328 2.152 10.867 6.002 1.00 0.25 N ATOM 543 CA ARG A 328 3.223 11.475 6.777 1.00 0.29 C ATOM 544 C ARG A 328 3.737 10.493 7.821 1.00 0.28 C ATOM 545 O ARG A 328 4.862 10.608 8.305 1.00 0.34 O ATOM 546 CB ARG A 328 2.734 12.747 7.466 1.00 0.38 C ATOM 547 CG ARG A 328 1.725 12.494 8.571 1.00 0.50 C ATOM 548 CD ARG A 328 1.330 13.779 9.271 1.00 0.93 C ATOM 549 NE ARG A 328 0.454 13.527 10.411 1.00 1.56 N ATOM 550 CZ ARG A 328 -0.609 14.267 10.713 1.00 2.11 C ATOM 551 NH1 ARG A 328 -0.923 15.321 9.970 1.00 2.14 N ATOM 552 NH2 ARG A 328 -1.355 13.959 11.764 1.00 3.15 N ATOM 0 H ARG A 328 1.212 11.102 6.321 1.00 0.25 H new ATOM 0 HA ARG A 328 4.033 11.734 6.096 1.00 0.29 H new ATOM 0 HB2 ARG A 328 3.591 13.276 7.883 1.00 0.38 H new ATOM 0 HB3 ARG A 328 2.286 13.404 6.721 1.00 0.38 H new ATOM 0 HG2 ARG A 328 0.837 12.019 8.152 1.00 0.50 H new ATOM 0 HG3 ARG A 328 2.146 11.798 9.297 1.00 0.50 H new ATOM 0 HD2 ARG A 328 2.226 14.299 9.609 1.00 0.93 H new ATOM 0 HD3 ARG A 328 0.826 14.438 8.564 1.00 0.93 H new ATOM 0 HE ARG A 328 0.671 12.733 11.014 1.00 1.56 H new ATOM 0 HH11 ARG A 328 -0.348 15.566 9.164 1.00 2.14 H new ATOM 0 HH12 ARG A 328 -1.739 15.886 10.205 1.00 2.14 H new ATOM 0 HH21 ARG A 328 -1.114 13.154 12.342 1.00 3.15 H new ATOM 0 HH22 ARG A 328 -2.170 14.527 11.995 1.00 3.15 H new ATOM 566 N GLU A 329 2.892 9.532 8.159 1.00 0.26 N ATOM 567 CA GLU A 329 3.218 8.529 9.158 1.00 0.30 C ATOM 568 C GLU A 329 2.507 7.221 8.835 1.00 0.22 C ATOM 569 O GLU A 329 1.517 7.209 8.099 1.00 0.27 O ATOM 570 CB GLU A 329 2.837 9.032 10.554 1.00 0.47 C ATOM 571 CG GLU A 329 1.385 9.461 10.681 1.00 0.71 C ATOM 572 CD GLU A 329 1.115 10.208 11.966 1.00 1.11 C ATOM 573 OE1 GLU A 329 0.776 9.552 12.974 1.00 1.23 O ATOM 574 OE2 GLU A 329 1.238 11.450 11.975 1.00 1.57 O ATOM 0 H GLU A 329 1.964 9.426 7.750 1.00 0.26 H new ATOM 0 HA GLU A 329 4.292 8.346 9.145 1.00 0.30 H new ATOM 0 HB2 GLU A 329 3.037 8.244 11.280 1.00 0.47 H new ATOM 0 HB3 GLU A 329 3.478 9.875 10.813 1.00 0.47 H new ATOM 0 HG2 GLU A 329 1.121 10.094 9.834 1.00 0.71 H new ATOM 0 HG3 GLU A 329 0.744 8.581 10.634 1.00 0.71 H new ATOM 581 N ILE A 330 3.032 6.131 9.370 1.00 0.21 N ATOM 582 CA ILE A 330 2.522 4.802 9.077 1.00 0.19 C ATOM 583 C ILE A 330 1.179 4.541 9.750 1.00 0.20 C ATOM 584 O ILE A 330 1.029 4.720 10.959 1.00 0.27 O ATOM 585 CB ILE A 330 3.540 3.720 9.500 1.00 0.25 C ATOM 586 CG1 ILE A 330 4.791 3.829 8.627 1.00 0.28 C ATOM 587 CG2 ILE A 330 2.933 2.324 9.401 1.00 0.26 C ATOM 588 CD1 ILE A 330 4.498 3.723 7.144 1.00 0.26 C ATOM 0 H ILE A 330 3.820 6.142 10.017 1.00 0.21 H new ATOM 0 HA ILE A 330 2.370 4.752 7.999 1.00 0.19 H new ATOM 0 HB ILE A 330 3.814 3.884 10.542 1.00 0.25 H new ATOM 0 HG12 ILE A 330 5.283 4.781 8.826 1.00 0.28 H new ATOM 0 HG13 ILE A 330 5.492 3.043 8.909 1.00 0.28 H new ATOM 0 HG21 ILE A 330 3.673 1.583 9.705 1.00 0.26 H new ATOM 0 HG22 ILE A 330 2.064 2.258 10.055 1.00 0.26 H new ATOM 0 HG23 ILE A 330 2.629 2.132 8.372 1.00 0.26 H new ATOM 0 HD11 ILE A 330 5.428 3.808 6.582 1.00 0.26 H new ATOM 0 HD12 ILE A 330 4.034 2.760 6.933 1.00 0.26 H new ATOM 0 HD13 ILE A 330 3.821 4.525 6.849 1.00 0.26 H new ATOM 600 N PRO A 331 0.184 4.124 8.953 1.00 0.19 N ATOM 601 CA PRO A 331 -1.132 3.746 9.459 1.00 0.23 C ATOM 602 C PRO A 331 -1.071 2.513 10.350 1.00 0.24 C ATOM 603 O PRO A 331 -0.410 1.519 10.025 1.00 0.29 O ATOM 604 CB PRO A 331 -1.960 3.455 8.208 1.00 0.29 C ATOM 605 CG PRO A 331 -0.986 3.311 7.087 1.00 0.27 C ATOM 606 CD PRO A 331 0.283 4.013 7.493 1.00 0.19 C ATOM 0 HA PRO A 331 -1.558 4.536 10.077 1.00 0.23 H new ATOM 0 HB2 PRO A 331 -2.547 2.545 8.333 1.00 0.29 H new ATOM 0 HB3 PRO A 331 -2.664 4.264 8.010 1.00 0.29 H new ATOM 0 HG2 PRO A 331 -0.792 2.258 6.881 1.00 0.27 H new ATOM 0 HG3 PRO A 331 -1.388 3.746 6.172 1.00 0.27 H new ATOM 0 HD2 PRO A 331 1.165 3.445 7.196 1.00 0.19 H new ATOM 0 HD3 PRO A 331 0.363 4.994 7.024 1.00 0.19 H new ATOM 614 N SER A 332 -1.800 2.567 11.450 1.00 0.34 N ATOM 615 CA SER A 332 -1.712 1.546 12.479 1.00 0.45 C ATOM 616 C SER A 332 -2.771 0.463 12.252 1.00 0.37 C ATOM 617 O SER A 332 -3.558 0.135 13.140 1.00 0.60 O ATOM 618 CB SER A 332 -1.869 2.189 13.861 1.00 0.67 C ATOM 619 OG SER A 332 -1.518 1.290 14.900 1.00 1.66 O ATOM 0 H SER A 332 -2.465 3.313 11.655 1.00 0.34 H new ATOM 0 HA SER A 332 -0.733 1.070 12.427 1.00 0.45 H new ATOM 0 HB2 SER A 332 -1.242 3.079 13.922 1.00 0.67 H new ATOM 0 HB3 SER A 332 -2.900 2.516 13.995 1.00 0.67 H new ATOM 0 HG SER A 332 -2.094 0.499 14.856 1.00 1.66 H new ATOM 625 N GLY A 333 -2.788 -0.071 11.043 1.00 0.41 N ATOM 626 CA GLY A 333 -3.693 -1.148 10.705 1.00 0.34 C ATOM 627 C GLY A 333 -3.455 -1.626 9.298 1.00 0.36 C ATOM 628 O GLY A 333 -2.482 -1.213 8.663 1.00 0.46 O ATOM 0 H GLY A 333 -2.182 0.227 10.279 1.00 0.41 H new ATOM 0 HA2 GLY A 333 -3.558 -1.975 11.402 1.00 0.34 H new ATOM 0 HA3 GLY A 333 -4.724 -0.809 10.809 1.00 0.34 H new ATOM 632 N THR A 334 -4.341 -2.473 8.803 1.00 0.33 N ATOM 633 CA THR A 334 -4.216 -2.996 7.452 1.00 0.34 C ATOM 634 C THR A 334 -4.381 -1.879 6.430 1.00 0.29 C ATOM 635 O THR A 334 -5.404 -1.193 6.391 1.00 0.35 O ATOM 636 CB THR A 334 -5.239 -4.122 7.178 1.00 0.41 C ATOM 637 OG1 THR A 334 -6.539 -3.744 7.650 1.00 0.58 O ATOM 638 CG2 THR A 334 -4.810 -5.411 7.852 1.00 0.48 C ATOM 0 H THR A 334 -5.155 -2.814 9.315 1.00 0.33 H new ATOM 0 HA THR A 334 -3.217 -3.422 7.358 1.00 0.34 H new ATOM 0 HB THR A 334 -5.282 -4.283 6.101 1.00 0.41 H new ATOM 0 HG1 THR A 334 -6.705 -2.803 7.432 1.00 0.58 H new ATOM 0 HG21 THR A 334 -5.544 -6.191 7.647 1.00 0.48 H new ATOM 0 HG22 THR A 334 -3.838 -5.717 7.466 1.00 0.48 H new ATOM 0 HG23 THR A 334 -4.740 -5.253 8.928 1.00 0.48 H new ATOM 646 N TRP A 335 -3.352 -1.680 5.622 1.00 0.23 N ATOM 647 CA TRP A 335 -3.351 -0.610 4.643 1.00 0.20 C ATOM 648 C TRP A 335 -3.691 -1.165 3.263 1.00 0.17 C ATOM 649 O TRP A 335 -3.324 -2.296 2.942 1.00 0.18 O ATOM 650 CB TRP A 335 -1.988 0.093 4.623 1.00 0.21 C ATOM 651 CG TRP A 335 -1.955 1.266 3.696 1.00 0.20 C ATOM 652 CD1 TRP A 335 -2.439 2.518 3.939 1.00 0.23 C ATOM 653 CD2 TRP A 335 -1.425 1.290 2.371 1.00 0.20 C ATOM 654 NE1 TRP A 335 -2.253 3.315 2.838 1.00 0.24 N ATOM 655 CE2 TRP A 335 -1.632 2.584 1.863 1.00 0.23 C ATOM 656 CE3 TRP A 335 -0.801 0.341 1.561 1.00 0.21 C ATOM 657 CZ2 TRP A 335 -1.240 2.950 0.583 1.00 0.27 C ATOM 658 CZ3 TRP A 335 -0.407 0.707 0.293 1.00 0.26 C ATOM 659 CH2 TRP A 335 -0.630 2.001 -0.186 1.00 0.29 C ATOM 0 H TRP A 335 -2.505 -2.249 5.627 1.00 0.23 H new ATOM 0 HA TRP A 335 -4.109 0.123 4.919 1.00 0.20 H new ATOM 0 HB2 TRP A 335 -1.741 0.425 5.631 1.00 0.21 H new ATOM 0 HB3 TRP A 335 -1.220 -0.621 4.326 1.00 0.21 H new ATOM 0 HD1 TRP A 335 -2.901 2.835 4.862 1.00 0.23 H new ATOM 0 HE1 TRP A 335 -2.532 4.293 2.759 1.00 0.24 H new ATOM 0 HE3 TRP A 335 -0.630 -0.663 1.922 1.00 0.21 H new ATOM 0 HZ2 TRP A 335 -1.411 3.949 0.209 1.00 0.27 H new ATOM 0 HZ3 TRP A 335 0.082 -0.017 -0.341 1.00 0.26 H new ATOM 0 HH2 TRP A 335 -0.313 2.256 -1.186 1.00 0.29 H new ATOM 670 N ARG A 336 -4.394 -0.374 2.459 1.00 0.18 N ATOM 671 CA ARG A 336 -4.789 -0.789 1.117 1.00 0.19 C ATOM 672 C ARG A 336 -4.313 0.222 0.079 1.00 0.21 C ATOM 673 O ARG A 336 -4.416 1.430 0.286 1.00 0.27 O ATOM 674 CB ARG A 336 -6.308 -0.937 1.029 1.00 0.28 C ATOM 675 CG ARG A 336 -6.854 -2.067 1.875 1.00 0.43 C ATOM 676 CD ARG A 336 -8.371 -2.113 1.842 1.00 0.63 C ATOM 677 NE ARG A 336 -8.904 -2.952 2.917 1.00 1.09 N ATOM 678 CZ ARG A 336 -10.038 -3.648 2.846 1.00 1.55 C ATOM 679 NH1 ARG A 336 -10.724 -3.705 1.714 1.00 1.85 N ATOM 680 NH2 ARG A 336 -10.462 -4.326 3.909 1.00 1.99 N ATOM 0 H ARG A 336 -4.704 0.563 2.715 1.00 0.18 H new ATOM 0 HA ARG A 336 -4.323 -1.753 0.911 1.00 0.19 H new ATOM 0 HB2 ARG A 336 -6.775 -0.002 1.340 1.00 0.28 H new ATOM 0 HB3 ARG A 336 -6.589 -1.103 -0.011 1.00 0.28 H new ATOM 0 HG2 ARG A 336 -6.454 -3.015 1.517 1.00 0.43 H new ATOM 0 HG3 ARG A 336 -6.516 -1.947 2.904 1.00 0.43 H new ATOM 0 HD2 ARG A 336 -8.769 -1.103 1.936 1.00 0.63 H new ATOM 0 HD3 ARG A 336 -8.704 -2.499 0.878 1.00 0.63 H new ATOM 0 HE ARG A 336 -8.368 -3.008 3.783 1.00 1.09 H new ATOM 0 HH11 ARG A 336 -10.385 -3.213 0.887 1.00 1.85 H new ATOM 0 HH12 ARG A 336 -11.591 -4.240 1.669 1.00 1.85 H new ATOM 0 HH21 ARG A 336 -9.920 -4.311 4.773 1.00 1.99 H new ATOM 0 HH22 ARG A 336 -11.329 -4.860 3.860 1.00 1.99 H new ATOM 694 N CYS A 337 -3.792 -0.282 -1.034 1.00 0.24 N ATOM 695 CA CYS A 337 -3.325 0.570 -2.122 1.00 0.32 C ATOM 696 C CYS A 337 -4.508 1.084 -2.934 1.00 0.40 C ATOM 697 O CYS A 337 -5.658 0.718 -2.663 1.00 0.37 O ATOM 698 CB CYS A 337 -2.375 -0.207 -3.034 1.00 0.37 C ATOM 699 SG CYS A 337 -3.186 -1.522 -3.998 1.00 0.63 S ATOM 0 H CYS A 337 -3.682 -1.281 -1.207 1.00 0.24 H new ATOM 0 HA CYS A 337 -2.792 1.418 -1.692 1.00 0.32 H new ATOM 0 HB2 CYS A 337 -1.896 0.490 -3.721 1.00 0.37 H new ATOM 0 HB3 CYS A 337 -1.585 -0.650 -2.427 1.00 0.37 H new ATOM 0 HG CYS A 337 -2.804 -2.683 -3.555 1.00 0.63 H new ATOM 704 N SER A 338 -4.230 1.910 -3.933 1.00 0.53 N ATOM 705 CA SER A 338 -5.272 2.481 -4.772 1.00 0.63 C ATOM 706 C SER A 338 -6.123 1.385 -5.419 1.00 0.62 C ATOM 707 O SER A 338 -7.351 1.448 -5.382 1.00 0.63 O ATOM 708 CB SER A 338 -4.636 3.365 -5.843 1.00 0.81 C ATOM 709 OG SER A 338 -3.693 4.254 -5.264 1.00 1.47 O ATOM 0 H SER A 338 -3.285 2.201 -4.183 1.00 0.53 H new ATOM 0 HA SER A 338 -5.930 3.085 -4.148 1.00 0.63 H new ATOM 0 HB2 SER A 338 -4.145 2.743 -6.591 1.00 0.81 H new ATOM 0 HB3 SER A 338 -5.410 3.933 -6.359 1.00 0.81 H new ATOM 0 HG SER A 338 -3.295 4.811 -5.965 1.00 1.47 H new ATOM 715 N SER A 339 -5.464 0.369 -5.976 1.00 0.64 N ATOM 716 CA SER A 339 -6.160 -0.738 -6.631 1.00 0.69 C ATOM 717 C SER A 339 -7.138 -1.423 -5.674 1.00 0.59 C ATOM 718 O SER A 339 -8.265 -1.740 -6.052 1.00 0.63 O ATOM 719 CB SER A 339 -5.146 -1.755 -7.166 1.00 0.79 C ATOM 720 OG SER A 339 -4.262 -1.152 -8.102 1.00 1.67 O ATOM 0 H SER A 339 -4.447 0.290 -5.987 1.00 0.64 H new ATOM 0 HA SER A 339 -6.733 -0.331 -7.464 1.00 0.69 H new ATOM 0 HB2 SER A 339 -4.574 -2.173 -6.338 1.00 0.79 H new ATOM 0 HB3 SER A 339 -5.673 -2.583 -7.640 1.00 0.79 H new ATOM 0 HG SER A 339 -3.624 -1.821 -8.427 1.00 1.67 H new ATOM 726 N CYS A 340 -6.703 -1.638 -4.435 1.00 0.51 N ATOM 727 CA CYS A 340 -7.545 -2.267 -3.421 1.00 0.48 C ATOM 728 C CYS A 340 -8.793 -1.432 -3.150 1.00 0.48 C ATOM 729 O CYS A 340 -9.900 -1.963 -3.057 1.00 0.57 O ATOM 730 CB CYS A 340 -6.755 -2.463 -2.127 1.00 0.45 C ATOM 731 SG CYS A 340 -5.354 -3.616 -2.282 1.00 0.55 S ATOM 0 H CYS A 340 -5.770 -1.385 -4.109 1.00 0.51 H new ATOM 0 HA CYS A 340 -7.860 -3.240 -3.798 1.00 0.48 H new ATOM 0 HB2 CYS A 340 -6.381 -1.496 -1.792 1.00 0.45 H new ATOM 0 HB3 CYS A 340 -7.430 -2.829 -1.353 1.00 0.45 H new ATOM 0 HG CYS A 340 -4.569 -3.486 -1.254 1.00 0.55 H new ATOM 736 N LEU A 341 -8.616 -0.121 -3.045 1.00 0.48 N ATOM 737 CA LEU A 341 -9.728 0.778 -2.754 1.00 0.59 C ATOM 738 C LEU A 341 -10.648 0.888 -3.962 1.00 0.69 C ATOM 739 O LEU A 341 -11.871 0.919 -3.832 1.00 0.85 O ATOM 740 CB LEU A 341 -9.206 2.163 -2.368 1.00 0.66 C ATOM 741 CG LEU A 341 -8.257 2.187 -1.169 1.00 0.62 C ATOM 742 CD1 LEU A 341 -7.839 3.615 -0.852 1.00 0.78 C ATOM 743 CD2 LEU A 341 -8.907 1.537 0.047 1.00 0.65 C ATOM 0 H LEU A 341 -7.715 0.344 -3.157 1.00 0.48 H new ATOM 0 HA LEU A 341 -10.293 0.369 -1.916 1.00 0.59 H new ATOM 0 HB2 LEU A 341 -8.692 2.593 -3.227 1.00 0.66 H new ATOM 0 HB3 LEU A 341 -10.058 2.808 -2.151 1.00 0.66 H new ATOM 0 HG LEU A 341 -7.366 1.614 -1.425 1.00 0.62 H new ATOM 0 HD11 LEU A 341 -7.164 3.615 0.004 1.00 0.78 H new ATOM 0 HD12 LEU A 341 -7.331 4.046 -1.715 1.00 0.78 H new ATOM 0 HD13 LEU A 341 -8.722 4.209 -0.617 1.00 0.78 H new ATOM 0 HD21 LEU A 341 -8.214 1.565 0.888 1.00 0.65 H new ATOM 0 HD22 LEU A 341 -9.816 2.079 0.307 1.00 0.65 H new ATOM 0 HD23 LEU A 341 -9.156 0.501 -0.184 1.00 0.65 H new ATOM 957 N ALA B 1 0.158 -1.345 8.902 1.00 0.29 N ATOM 958 CA ALA B 1 0.727 -1.251 7.539 1.00 0.21 C ATOM 959 C ALA B 1 2.052 -1.995 7.465 1.00 0.20 C ATOM 960 O ALA B 1 2.867 -1.921 8.389 1.00 0.28 O ATOM 961 CB ALA B 1 0.898 0.206 7.134 1.00 0.21 C ATOM 0 H1 ALA B 1 -0.859 -1.552 8.840 1.00 0.29 H new ATOM 0 H2 ALA B 1 0.635 -2.107 9.425 1.00 0.29 H new ATOM 0 H3 ALA B 1 0.298 -0.443 9.400 1.00 0.29 H new ATOM 0 HA ALA B 1 0.035 -1.719 6.839 1.00 0.21 H new ATOM 0 HB1 ALA B 1 1.317 0.258 6.129 1.00 0.21 H new ATOM 0 HB2 ALA B 1 -0.072 0.704 7.148 1.00 0.21 H new ATOM 0 HB3 ALA B 1 1.571 0.702 7.834 1.00 0.21 H new ATOM 969 N ARG B 2 2.264 -2.703 6.362 1.00 0.18 N ATOM 970 CA ARG B 2 3.436 -3.554 6.195 1.00 0.19 C ATOM 971 C ARG B 2 4.660 -2.703 5.868 1.00 0.23 C ATOM 972 O ARG B 2 4.999 -2.511 4.710 1.00 0.61 O ATOM 973 CB ARG B 2 3.166 -4.556 5.070 1.00 0.21 C ATOM 974 CG ARG B 2 4.116 -5.743 5.035 1.00 0.24 C ATOM 975 CD ARG B 2 3.753 -6.712 3.916 1.00 0.33 C ATOM 976 NE ARG B 2 2.305 -6.898 3.767 1.00 0.32 N ATOM 977 CZ ARG B 2 1.544 -7.608 4.602 1.00 0.44 C ATOM 978 NH1 ARG B 2 2.076 -8.180 5.675 1.00 0.54 N ATOM 979 NH2 ARG B 2 0.249 -7.752 4.358 1.00 0.69 N ATOM 0 H ARG B 2 1.632 -2.704 5.562 1.00 0.18 H new ATOM 0 HA ARG B 2 3.634 -4.094 7.121 1.00 0.19 H new ATOM 0 HB2 ARG B 2 2.146 -4.927 5.169 1.00 0.21 H new ATOM 0 HB3 ARG B 2 3.223 -4.034 4.115 1.00 0.21 H new ATOM 0 HG2 ARG B 2 5.138 -5.390 4.895 1.00 0.24 H new ATOM 0 HG3 ARG B 2 4.087 -6.263 5.993 1.00 0.24 H new ATOM 0 HD2 ARG B 2 4.165 -6.344 2.976 1.00 0.33 H new ATOM 0 HD3 ARG B 2 4.220 -7.677 4.113 1.00 0.33 H new ATOM 0 HE ARG B 2 1.849 -6.454 2.970 1.00 0.32 H new ATOM 0 HH11 ARG B 2 3.073 -8.078 5.866 1.00 0.54 H new ATOM 0 HH12 ARG B 2 1.488 -8.721 6.309 1.00 0.54 H new ATOM 0 HH21 ARG B 2 -0.165 -7.320 3.532 1.00 0.69 H new ATOM 0 HH22 ARG B 2 -0.333 -8.295 4.996 1.00 0.69 H new ATOM 993 N THR B 3 5.325 -2.198 6.890 1.00 0.29 N ATOM 994 CA THR B 3 6.415 -1.258 6.686 1.00 0.30 C ATOM 995 C THR B 3 7.746 -1.990 6.533 1.00 0.31 C ATOM 996 O THR B 3 8.011 -2.970 7.232 1.00 0.38 O ATOM 997 CB THR B 3 6.507 -0.266 7.855 1.00 0.33 C ATOM 998 OG1 THR B 3 5.202 -0.073 8.426 1.00 0.95 O ATOM 999 CG2 THR B 3 7.049 1.075 7.383 1.00 0.70 C ATOM 0 H THR B 3 5.132 -2.421 7.867 1.00 0.29 H new ATOM 0 HA THR B 3 6.207 -0.708 5.768 1.00 0.30 H new ATOM 0 HB THR B 3 7.185 -0.676 8.603 1.00 0.33 H new ATOM 0 HG1 THR B 3 5.289 0.129 9.381 1.00 0.95 H new ATOM 0 HG21 THR B 3 7.106 1.762 8.227 1.00 0.70 H new ATOM 0 HG22 THR B 3 8.044 0.937 6.960 1.00 0.70 H new ATOM 0 HG23 THR B 3 6.386 1.488 6.623 1.00 0.70 H new ATOM 1007 N LYS B 4 8.569 -1.512 5.612 1.00 0.28 N ATOM 1008 CA LYS B 4 9.865 -2.116 5.340 1.00 0.30 C ATOM 1009 C LYS B 4 10.965 -1.074 5.441 1.00 0.34 C ATOM 1010 O LYS B 4 10.807 0.048 4.962 1.00 0.37 O ATOM 1011 CB LYS B 4 9.893 -2.721 3.933 1.00 0.30 C ATOM 1012 CG LYS B 4 8.974 -3.914 3.737 1.00 0.34 C ATOM 1013 CD LYS B 4 8.858 -4.296 2.266 1.00 0.40 C ATOM 1014 CE LYS B 4 10.210 -4.580 1.631 1.00 0.54 C ATOM 1015 NZ LYS B 4 10.951 -5.666 2.325 1.00 0.75 N ATOM 0 H LYS B 4 8.359 -0.698 5.034 1.00 0.28 H new ATOM 0 HA LYS B 4 10.029 -2.900 6.079 1.00 0.30 H new ATOM 0 HB2 LYS B 4 9.621 -1.948 3.214 1.00 0.30 H new ATOM 0 HB3 LYS B 4 10.914 -3.025 3.703 1.00 0.30 H new ATOM 0 HG2 LYS B 4 9.353 -4.763 4.305 1.00 0.34 H new ATOM 0 HG3 LYS B 4 7.985 -3.681 4.132 1.00 0.34 H new ATOM 0 HD2 LYS B 4 8.223 -5.177 2.172 1.00 0.40 H new ATOM 0 HD3 LYS B 4 8.367 -3.489 1.722 1.00 0.40 H new ATOM 0 HE2 LYS B 4 10.066 -4.854 0.586 1.00 0.54 H new ATOM 0 HE3 LYS B 4 10.811 -3.671 1.642 1.00 0.54 H new ATOM 0 HZ1 LYS B 4 11.655 -6.075 1.678 1.00 0.75 H new ATOM 0 HZ2 LYS B 4 11.433 -5.278 3.161 1.00 0.75 H new ATOM 0 HZ3 LYS B 4 10.284 -6.406 2.623 1.00 0.75 H new