USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 188 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: X 320 CYS SG : rot -160:sc= -6.15! USER MOD Set 1.2: X 331 CYS SG : rot 55:sc= 3.51 USER MOD Set 1.3: X 337 CYS SG : rot 149:sc= 0.707 USER MOD Set 1.4: X 341 HIS : no HD1:sc= -2.77! K(o=-4.7!,f=-5.3) USER MOD Set 2.1: X 321 LYS NZ :NH3+ 175:sc= 0.122 (180deg=-0.138) USER MOD Set 2.2: X 322 ASN : amide:sc= -1.11 K(o=-0.99,f=-7.2!) USER MOD Single : X 318 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 328 THR OG1 : rot 180:sc= 0 USER MOD Single : X 333 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 110 N LYS X 318 0.946 2.971 -4.910 1.00 52.32 N ATOM 111 CA LYS X 318 1.783 1.874 -5.391 1.00 14.22 C ATOM 112 C LYS X 318 1.457 0.637 -4.545 1.00 61.43 C ATOM 113 O LYS X 318 1.938 0.512 -3.419 1.00 74.12 O ATOM 114 CB LYS X 318 3.289 2.264 -5.282 1.00 43.24 C ATOM 115 CG LYS X 318 3.678 3.518 -6.099 1.00 51.23 C ATOM 116 CD LYS X 318 5.179 3.880 -5.980 1.00 33.32 C ATOM 117 CE LYS X 318 5.540 5.142 -6.783 1.00 45.52 C ATOM 118 NZ LYS X 318 6.979 5.494 -6.688 1.00 3.40 N ATOM 0 HA LYS X 318 1.584 1.659 -6.441 1.00 14.22 H new ATOM 0 HB2 LYS X 318 3.533 2.436 -4.234 1.00 43.24 H new ATOM 0 HB3 LYS X 318 3.896 1.423 -5.617 1.00 43.24 H new ATOM 0 HG2 LYS X 318 3.433 3.351 -7.148 1.00 51.23 H new ATOM 0 HG3 LYS X 318 3.079 4.364 -5.762 1.00 51.23 H new ATOM 0 HD2 LYS X 318 5.431 4.035 -4.931 1.00 33.32 H new ATOM 0 HD3 LYS X 318 5.782 3.043 -6.332 1.00 33.32 H new ATOM 0 HE2 LYS X 318 5.277 4.988 -7.830 1.00 45.52 H new ATOM 0 HE3 LYS X 318 4.942 5.979 -6.423 1.00 45.52 H new ATOM 0 HZ1 LYS X 318 7.164 6.351 -7.247 1.00 3.40 H new ATOM 0 HZ2 LYS X 318 7.229 5.669 -5.694 1.00 3.40 H new ATOM 0 HZ3 LYS X 318 7.553 4.709 -7.056 1.00 3.40 H new ATOM 132 N LEU X 319 0.567 -0.215 -5.078 1.00 52.45 N ATOM 133 CA LEU X 319 0.108 -1.448 -4.412 1.00 44.11 C ATOM 134 C LEU X 319 1.316 -2.342 -4.066 1.00 64.21 C ATOM 135 O LEU X 319 2.070 -2.747 -4.964 1.00 54.01 O ATOM 136 CB LEU X 319 -0.929 -2.177 -5.327 1.00 33.14 C ATOM 137 CG LEU X 319 -1.798 -3.316 -4.672 1.00 54.15 C ATOM 138 CD1 LEU X 319 -3.115 -3.529 -5.450 1.00 23.12 C ATOM 139 CD2 LEU X 319 -1.045 -4.658 -4.564 1.00 12.40 C ATOM 0 H LEU X 319 0.140 -0.067 -5.993 1.00 52.45 H new ATOM 0 HA LEU X 319 -0.390 -1.206 -3.473 1.00 44.11 H new ATOM 0 HB2 LEU X 319 -1.608 -1.426 -5.732 1.00 33.14 H new ATOM 0 HB3 LEU X 319 -0.390 -2.608 -6.171 1.00 33.14 H new ATOM 0 HG LEU X 319 -2.021 -2.977 -3.660 1.00 54.15 H new ATOM 0 HD11 LEU X 319 -3.694 -4.321 -4.975 1.00 23.12 H new ATOM 0 HD12 LEU X 319 -3.693 -2.605 -5.447 1.00 23.12 H new ATOM 0 HD13 LEU X 319 -2.889 -3.812 -6.478 1.00 23.12 H new ATOM 0 HD21 LEU X 319 -1.694 -5.404 -4.105 1.00 12.40 H new ATOM 0 HD22 LEU X 319 -0.754 -4.993 -5.560 1.00 12.40 H new ATOM 0 HD23 LEU X 319 -0.153 -4.527 -3.951 1.00 12.40 H new ATOM 151 N CYS X 320 1.517 -2.593 -2.755 1.00 74.44 N ATOM 152 CA CYS X 320 2.619 -3.432 -2.261 1.00 41.43 C ATOM 153 C CYS X 320 2.494 -4.874 -2.759 1.00 0.10 C ATOM 154 O CYS X 320 1.469 -5.516 -2.553 1.00 21.21 O ATOM 155 CB CYS X 320 2.690 -3.421 -0.720 1.00 22.52 C ATOM 156 SG CYS X 320 3.084 -1.799 -0.024 1.00 60.24 S ATOM 0 H CYS X 320 0.921 -2.220 -2.016 1.00 74.44 H new ATOM 0 HA CYS X 320 3.540 -3.004 -2.657 1.00 41.43 H new ATOM 0 HB2 CYS X 320 1.734 -3.757 -0.318 1.00 22.52 H new ATOM 0 HB3 CYS X 320 3.442 -4.139 -0.394 1.00 22.52 H new ATOM 0 HG CYS X 320 3.539 -1.945 1.185 1.00 60.24 H new ATOM 161 N LYS X 321 3.562 -5.358 -3.419 1.00 61.45 N ATOM 162 CA LYS X 321 3.701 -6.769 -3.835 1.00 24.43 C ATOM 163 C LYS X 321 3.639 -7.721 -2.615 1.00 24.32 C ATOM 164 O LYS X 321 3.197 -8.866 -2.729 1.00 2.01 O ATOM 165 CB LYS X 321 5.025 -6.954 -4.630 1.00 22.41 C ATOM 166 CG LYS X 321 6.276 -6.415 -3.910 1.00 32.21 C ATOM 167 CD LYS X 321 7.571 -6.587 -4.730 1.00 24.21 C ATOM 168 CE LYS X 321 8.791 -6.005 -3.997 1.00 14.43 C ATOM 169 NZ LYS X 321 8.998 -6.614 -2.647 1.00 2.03 N ATOM 0 H LYS X 321 4.359 -4.778 -3.681 1.00 61.45 H new ATOM 0 HA LYS X 321 2.865 -7.027 -4.485 1.00 24.43 H new ATOM 0 HB2 LYS X 321 5.167 -8.015 -4.835 1.00 22.41 H new ATOM 0 HB3 LYS X 321 4.930 -6.453 -5.593 1.00 22.41 H new ATOM 0 HG2 LYS X 321 6.132 -5.358 -3.688 1.00 32.21 H new ATOM 0 HG3 LYS X 321 6.387 -6.929 -2.955 1.00 32.21 H new ATOM 0 HD2 LYS X 321 7.737 -7.646 -4.929 1.00 24.21 H new ATOM 0 HD3 LYS X 321 7.458 -6.095 -5.696 1.00 24.21 H new ATOM 0 HE2 LYS X 321 9.683 -6.163 -4.603 1.00 14.43 H new ATOM 0 HE3 LYS X 321 8.665 -4.928 -3.890 1.00 14.43 H new ATOM 0 HZ1 LYS X 321 9.879 -6.248 -2.233 1.00 2.03 H new ATOM 0 HZ2 LYS X 321 8.198 -6.370 -2.030 1.00 2.03 H new ATOM 0 HZ3 LYS X 321 9.061 -7.648 -2.739 1.00 2.03 H new ATOM 183 N ASN X 322 4.068 -7.208 -1.446 1.00 11.13 N ATOM 184 CA ASN X 322 3.976 -7.923 -0.160 1.00 33.21 C ATOM 185 C ASN X 322 2.504 -8.062 0.265 1.00 23.53 C ATOM 186 O ASN X 322 2.074 -9.117 0.713 1.00 54.12 O ATOM 187 CB ASN X 322 4.792 -7.178 0.939 1.00 24.33 C ATOM 188 CG ASN X 322 6.268 -6.962 0.563 1.00 40.13 C ATOM 189 OD1 ASN X 322 6.599 -6.630 -0.579 1.00 62.33 O ATOM 190 ND2 ASN X 322 7.170 -7.190 1.500 1.00 42.42 N ATOM 0 H ASN X 322 4.490 -6.283 -1.368 1.00 11.13 H new ATOM 0 HA ASN X 322 4.399 -8.920 -0.285 1.00 33.21 H new ATOM 0 HB2 ASN X 322 4.329 -6.210 1.132 1.00 24.33 H new ATOM 0 HB3 ASN X 322 4.741 -7.747 1.867 1.00 24.33 H new ATOM 0 HD21 ASN X 322 8.163 -7.093 1.287 1.00 42.42 H new ATOM 0 HD22 ASN X 322 6.874 -7.463 2.437 1.00 42.42 H new ATOM 197 N PHE X 323 1.728 -6.976 0.080 1.00 43.23 N ATOM 198 CA PHE X 323 0.282 -6.930 0.428 1.00 13.13 C ATOM 199 C PHE X 323 -0.612 -7.369 -0.756 1.00 11.23 C ATOM 200 O PHE X 323 -1.848 -7.341 -0.651 1.00 64.41 O ATOM 201 CB PHE X 323 -0.115 -5.507 0.924 1.00 2.41 C ATOM 202 CG PHE X 323 0.289 -5.186 2.372 1.00 22.32 C ATOM 203 CD1 PHE X 323 1.623 -5.174 2.760 1.00 61.13 C ATOM 204 CD2 PHE X 323 -0.677 -4.885 3.341 1.00 24.52 C ATOM 205 CE1 PHE X 323 1.982 -4.877 4.063 1.00 34.41 C ATOM 206 CE2 PHE X 323 -0.316 -4.588 4.643 1.00 0.24 C ATOM 207 CZ PHE X 323 1.015 -4.585 5.005 1.00 3.11 C ATOM 0 H PHE X 323 2.079 -6.103 -0.314 1.00 43.23 H new ATOM 0 HA PHE X 323 0.117 -7.641 1.237 1.00 13.13 H new ATOM 0 HB2 PHE X 323 0.340 -4.769 0.264 1.00 2.41 H new ATOM 0 HB3 PHE X 323 -1.195 -5.395 0.831 1.00 2.41 H new ATOM 0 HD1 PHE X 323 2.391 -5.400 2.035 1.00 61.13 H new ATOM 0 HD2 PHE X 323 -1.722 -4.885 3.067 1.00 24.52 H new ATOM 0 HE1 PHE X 323 3.025 -4.874 4.345 1.00 34.41 H new ATOM 0 HE2 PHE X 323 -1.076 -4.359 5.376 1.00 0.24 H new ATOM 0 HZ PHE X 323 1.300 -4.355 6.021 1.00 3.11 H new ATOM 217 N ALA X 324 0.019 -7.773 -1.871 1.00 61.52 N ATOM 218 CA ALA X 324 -0.685 -8.332 -3.043 1.00 52.34 C ATOM 219 C ALA X 324 -1.081 -9.788 -2.778 1.00 3.52 C ATOM 220 O ALA X 324 -0.517 -10.439 -1.883 1.00 41.33 O ATOM 221 CB ALA X 324 0.195 -8.233 -4.301 1.00 1.02 C ATOM 0 H ALA X 324 1.031 -7.722 -1.988 1.00 61.52 H new ATOM 0 HA ALA X 324 -1.591 -7.750 -3.214 1.00 52.34 H new ATOM 0 HB1 ALA X 324 -0.341 -8.650 -5.154 1.00 1.02 H new ATOM 0 HB2 ALA X 324 0.432 -7.187 -4.498 1.00 1.02 H new ATOM 0 HB3 ALA X 324 1.118 -8.791 -4.144 1.00 1.02 H new ATOM 227 N ARG X 325 -2.065 -10.289 -3.544 1.00 62.31 N ATOM 228 CA ARG X 325 -2.513 -11.684 -3.432 1.00 51.02 C ATOM 229 C ARG X 325 -1.378 -12.625 -3.886 1.00 40.43 C ATOM 230 O ARG X 325 -1.028 -12.669 -5.072 1.00 11.44 O ATOM 231 CB ARG X 325 -3.813 -11.923 -4.255 1.00 60.22 C ATOM 232 CG ARG X 325 -4.444 -13.321 -4.063 1.00 41.54 C ATOM 233 CD ARG X 325 -4.842 -13.600 -2.602 1.00 5.13 C ATOM 234 NE ARG X 325 -5.804 -12.611 -2.086 1.00 72.25 N ATOM 235 CZ ARG X 325 -6.120 -12.428 -0.789 1.00 21.33 C ATOM 236 NH1 ARG X 325 -5.552 -13.163 0.176 1.00 0.12 N ATOM 237 NH2 ARG X 325 -7.005 -11.490 -0.465 1.00 63.32 N ATOM 0 H ARG X 325 -2.565 -9.746 -4.248 1.00 62.31 H new ATOM 0 HA ARG X 325 -2.751 -11.899 -2.390 1.00 51.02 H new ATOM 0 HB2 ARG X 325 -4.547 -11.166 -3.979 1.00 60.22 H new ATOM 0 HB3 ARG X 325 -3.590 -11.781 -5.312 1.00 60.22 H new ATOM 0 HG2 ARG X 325 -5.326 -13.407 -4.698 1.00 41.54 H new ATOM 0 HG3 ARG X 325 -3.738 -14.082 -4.394 1.00 41.54 H new ATOM 0 HD2 ARG X 325 -5.276 -14.597 -2.530 1.00 5.13 H new ATOM 0 HD3 ARG X 325 -3.949 -13.595 -1.977 1.00 5.13 H new ATOM 0 HE ARG X 325 -6.271 -12.014 -2.769 1.00 72.25 H new ATOM 0 HH11 ARG X 325 -4.866 -13.878 -0.065 1.00 0.12 H new ATOM 0 HH12 ARG X 325 -5.806 -13.008 1.152 1.00 0.12 H new ATOM 0 HH21 ARG X 325 -7.435 -10.921 -1.194 1.00 63.32 H new ATOM 0 HH22 ARG X 325 -7.254 -11.340 0.513 1.00 63.32 H new ATOM 251 N GLY X 326 -0.793 -13.347 -2.914 1.00 23.35 N ATOM 252 CA GLY X 326 0.370 -14.204 -3.147 1.00 31.14 C ATOM 253 C GLY X 326 1.650 -13.620 -2.543 1.00 25.12 C ATOM 254 O GLY X 326 2.751 -14.074 -2.876 1.00 22.34 O ATOM 0 H GLY X 326 -1.117 -13.349 -1.947 1.00 23.35 H new ATOM 0 HA2 GLY X 326 0.185 -15.189 -2.719 1.00 31.14 H new ATOM 0 HA3 GLY X 326 0.507 -14.344 -4.219 1.00 31.14 H new ATOM 258 N GLY X 327 1.504 -12.609 -1.653 1.00 24.21 N ATOM 259 CA GLY X 327 2.644 -11.999 -0.944 1.00 41.21 C ATOM 260 C GLY X 327 2.806 -12.542 0.472 1.00 0.32 C ATOM 261 O GLY X 327 2.049 -13.425 0.889 1.00 73.31 O ATOM 0 H GLY X 327 0.601 -12.200 -1.411 1.00 24.21 H new ATOM 0 HA2 GLY X 327 3.559 -12.182 -1.507 1.00 41.21 H new ATOM 0 HA3 GLY X 327 2.506 -10.919 -0.902 1.00 41.21 H new ATOM 265 N THR X 328 3.803 -12.017 1.210 1.00 74.45 N ATOM 266 CA THR X 328 4.020 -12.345 2.636 1.00 52.02 C ATOM 267 C THR X 328 2.916 -11.715 3.505 1.00 34.32 C ATOM 268 O THR X 328 2.420 -12.323 4.459 1.00 44.13 O ATOM 269 CB THR X 328 5.414 -11.820 3.125 1.00 65.34 C ATOM 270 OG1 THR X 328 5.551 -10.420 2.786 1.00 51.24 O ATOM 271 CG2 THR X 328 6.585 -12.620 2.523 1.00 24.43 C ATOM 0 H THR X 328 4.482 -11.353 0.836 1.00 74.45 H new ATOM 0 HA THR X 328 3.991 -13.430 2.735 1.00 52.02 H new ATOM 0 HB THR X 328 5.454 -11.951 4.206 1.00 65.34 H new ATOM 0 HG1 THR X 328 6.422 -10.093 3.094 1.00 51.24 H new ATOM 0 HG21 THR X 328 7.528 -12.218 2.892 1.00 24.43 H new ATOM 0 HG22 THR X 328 6.498 -13.667 2.814 1.00 24.43 H new ATOM 0 HG23 THR X 328 6.558 -12.542 1.436 1.00 24.43 H new ATOM 279 N GLY X 329 2.557 -10.478 3.136 1.00 42.43 N ATOM 280 CA GLY X 329 1.572 -9.666 3.852 1.00 12.44 C ATOM 281 C GLY X 329 2.223 -8.658 4.786 1.00 3.30 C ATOM 282 O GLY X 329 1.539 -7.806 5.349 1.00 41.43 O ATOM 0 H GLY X 329 2.950 -10.009 2.320 1.00 42.43 H new ATOM 0 HA2 GLY X 329 0.946 -9.139 3.132 1.00 12.44 H new ATOM 0 HA3 GLY X 329 0.915 -10.319 4.427 1.00 12.44 H new ATOM 286 N PHE X 330 3.549 -8.758 4.957 1.00 64.43 N ATOM 287 CA PHE X 330 4.329 -7.836 5.797 1.00 60.34 C ATOM 288 C PHE X 330 5.302 -7.024 4.931 1.00 52.13 C ATOM 289 O PHE X 330 6.157 -7.605 4.258 1.00 51.01 O ATOM 290 CB PHE X 330 5.098 -8.627 6.891 1.00 24.40 C ATOM 291 CG PHE X 330 5.951 -7.752 7.818 1.00 20.54 C ATOM 292 CD1 PHE X 330 5.350 -6.934 8.775 1.00 13.34 C ATOM 293 CD2 PHE X 330 7.345 -7.736 7.721 1.00 12.42 C ATOM 294 CE1 PHE X 330 6.113 -6.131 9.603 1.00 71.43 C ATOM 295 CE2 PHE X 330 8.105 -6.936 8.550 1.00 12.45 C ATOM 296 CZ PHE X 330 7.489 -6.131 9.490 1.00 14.02 C ATOM 0 H PHE X 330 4.113 -9.483 4.515 1.00 64.43 H new ATOM 0 HA PHE X 330 3.646 -7.144 6.289 1.00 60.34 H new ATOM 0 HB2 PHE X 330 4.380 -9.183 7.494 1.00 24.40 H new ATOM 0 HB3 PHE X 330 5.743 -9.360 6.407 1.00 24.40 H new ATOM 0 HD1 PHE X 330 4.274 -6.928 8.871 1.00 13.34 H new ATOM 0 HD2 PHE X 330 7.835 -8.359 6.987 1.00 12.42 H new ATOM 0 HE1 PHE X 330 5.632 -5.503 10.339 1.00 71.43 H new ATOM 0 HE2 PHE X 330 9.182 -6.939 8.464 1.00 12.45 H new ATOM 0 HZ PHE X 330 8.084 -5.502 10.136 1.00 14.02 H new ATOM 306 N CYS X 331 5.153 -5.686 4.944 1.00 15.04 N ATOM 307 CA CYS X 331 6.159 -4.762 4.397 1.00 3.22 C ATOM 308 C CYS X 331 7.334 -4.626 5.404 1.00 1.03 C ATOM 309 O CYS X 331 7.094 -4.287 6.566 1.00 52.24 O ATOM 310 CB CYS X 331 5.519 -3.378 4.113 1.00 40.12 C ATOM 311 SG CYS X 331 4.395 -3.355 2.687 1.00 41.23 S ATOM 0 H CYS X 331 4.334 -5.218 5.333 1.00 15.04 H new ATOM 0 HA CYS X 331 6.541 -5.158 3.456 1.00 3.22 H new ATOM 0 HB2 CYS X 331 4.971 -3.055 4.998 1.00 40.12 H new ATOM 0 HB3 CYS X 331 6.313 -2.650 3.947 1.00 40.12 H new ATOM 0 HG CYS X 331 3.484 -4.270 2.838 1.00 41.23 H new ATOM 316 N PRO X 332 8.614 -4.905 4.985 1.00 60.21 N ATOM 317 CA PRO X 332 9.800 -4.761 5.877 1.00 40.42 C ATOM 318 C PRO X 332 10.022 -3.310 6.361 1.00 65.51 C ATOM 319 O PRO X 332 10.637 -3.073 7.410 1.00 3.44 O ATOM 320 CB PRO X 332 10.974 -5.260 4.995 1.00 60.13 C ATOM 321 CG PRO X 332 10.327 -6.094 3.930 1.00 62.31 C ATOM 322 CD PRO X 332 9.004 -5.424 3.648 1.00 23.20 C ATOM 0 HA PRO X 332 9.686 -5.325 6.803 1.00 40.42 H new ATOM 0 HB2 PRO X 332 11.526 -4.426 4.563 1.00 60.13 H new ATOM 0 HB3 PRO X 332 11.685 -5.845 5.578 1.00 60.13 H new ATOM 0 HG2 PRO X 332 10.946 -6.136 3.033 1.00 62.31 H new ATOM 0 HG3 PRO X 332 10.184 -7.121 4.267 1.00 62.31 H new ATOM 0 HD2 PRO X 332 9.103 -4.623 2.915 1.00 23.20 H new ATOM 0 HD3 PRO X 332 8.269 -6.127 3.255 1.00 23.20 H new ATOM 330 N TYR X 333 9.497 -2.356 5.579 1.00 23.43 N ATOM 331 CA TYR X 333 9.512 -0.918 5.904 1.00 4.35 C ATOM 332 C TYR X 333 8.597 -0.609 7.114 1.00 12.03 C ATOM 333 O TYR X 333 8.757 0.426 7.777 1.00 20.54 O ATOM 334 CB TYR X 333 9.051 -0.110 4.664 1.00 12.04 C ATOM 335 CG TYR X 333 9.958 -0.249 3.425 1.00 54.11 C ATOM 336 CD1 TYR X 333 10.967 0.678 3.170 1.00 25.25 C ATOM 337 CD2 TYR X 333 9.810 -1.310 2.521 1.00 63.51 C ATOM 338 CE1 TYR X 333 11.792 0.560 2.067 1.00 55.41 C ATOM 339 CE2 TYR X 333 10.633 -1.429 1.415 1.00 54.21 C ATOM 340 CZ TYR X 333 11.624 -0.495 1.195 1.00 2.41 C ATOM 341 OH TYR X 333 12.457 -0.617 0.099 1.00 24.31 O ATOM 0 H TYR X 333 9.043 -2.562 4.689 1.00 23.43 H new ATOM 0 HA TYR X 333 10.528 -0.630 6.174 1.00 4.35 H new ATOM 0 HB2 TYR X 333 8.043 -0.427 4.396 1.00 12.04 H new ATOM 0 HB3 TYR X 333 8.992 0.944 4.937 1.00 12.04 H new ATOM 0 HD1 TYR X 333 11.107 1.506 3.849 1.00 25.25 H new ATOM 0 HD2 TYR X 333 9.040 -2.048 2.691 1.00 63.51 H new ATOM 0 HE1 TYR X 333 12.566 1.292 1.889 1.00 55.41 H new ATOM 0 HE2 TYR X 333 10.500 -2.250 0.726 1.00 54.21 H new ATOM 0 HH TYR X 333 12.208 -1.414 -0.414 1.00 24.31 H new ATOM 351 N GLY X 334 7.641 -1.519 7.385 1.00 74.52 N ATOM 352 CA GLY X 334 6.726 -1.394 8.518 1.00 55.33 C ATOM 353 C GLY X 334 5.676 -0.313 8.301 1.00 53.34 C ATOM 354 O GLY X 334 4.996 -0.306 7.266 1.00 22.43 O ATOM 0 H GLY X 334 7.488 -2.356 6.822 1.00 74.52 H new ATOM 0 HA2 GLY X 334 6.230 -2.350 8.688 1.00 55.33 H new ATOM 0 HA3 GLY X 334 7.296 -1.167 9.419 1.00 55.33 H new ATOM 358 N LEU X 335 5.563 0.607 9.277 1.00 12.54 N ATOM 359 CA LEU X 335 4.652 1.769 9.196 1.00 4.42 C ATOM 360 C LEU X 335 5.195 2.811 8.196 1.00 43.42 C ATOM 361 O LEU X 335 4.432 3.563 7.580 1.00 35.31 O ATOM 362 CB LEU X 335 4.457 2.410 10.605 1.00 14.14 C ATOM 363 CG LEU X 335 3.447 3.603 10.699 1.00 3.33 C ATOM 364 CD1 LEU X 335 2.025 3.179 10.283 1.00 71.21 C ATOM 365 CD2 LEU X 335 3.452 4.215 12.114 1.00 75.42 C ATOM 0 H LEU X 335 6.099 0.568 10.144 1.00 12.54 H new ATOM 0 HA LEU X 335 3.682 1.423 8.839 1.00 4.42 H new ATOM 0 HB2 LEU X 335 4.128 1.630 11.291 1.00 14.14 H new ATOM 0 HB3 LEU X 335 5.428 2.757 10.959 1.00 14.14 H new ATOM 0 HG LEU X 335 3.775 4.368 9.996 1.00 3.33 H new ATOM 0 HD11 LEU X 335 1.353 4.034 10.361 1.00 71.21 H new ATOM 0 HD12 LEU X 335 2.039 2.821 9.253 1.00 71.21 H new ATOM 0 HD13 LEU X 335 1.676 2.382 10.940 1.00 71.21 H new ATOM 0 HD21 LEU X 335 2.743 5.042 12.155 1.00 75.42 H new ATOM 0 HD22 LEU X 335 3.165 3.455 12.840 1.00 75.42 H new ATOM 0 HD23 LEU X 335 4.451 4.582 12.348 1.00 75.42 H new ATOM 377 N ARG X 336 6.537 2.813 8.017 1.00 4.41 N ATOM 378 CA ARG X 336 7.251 3.767 7.133 1.00 64.22 C ATOM 379 C ARG X 336 7.131 3.386 5.640 1.00 0.30 C ATOM 380 O ARG X 336 7.749 4.036 4.789 1.00 52.02 O ATOM 381 CB ARG X 336 8.758 3.882 7.547 1.00 23.12 C ATOM 382 CG ARG X 336 9.060 4.812 8.756 1.00 61.43 C ATOM 383 CD ARG X 336 8.337 4.408 10.050 1.00 71.53 C ATOM 384 NE ARG X 336 8.689 5.276 11.189 1.00 3.12 N ATOM 385 CZ ARG X 336 7.810 5.898 11.996 1.00 13.22 C ATOM 386 NH1 ARG X 336 6.497 5.782 11.802 1.00 62.11 N ATOM 387 NH2 ARG X 336 8.264 6.628 13.004 1.00 61.12 N ATOM 0 H ARG X 336 7.158 2.151 8.483 1.00 4.41 H new ATOM 0 HA ARG X 336 6.772 4.738 7.259 1.00 64.22 H new ATOM 0 HB2 ARG X 336 9.128 2.884 7.780 1.00 23.12 H new ATOM 0 HB3 ARG X 336 9.325 4.240 6.687 1.00 23.12 H new ATOM 0 HG2 ARG X 336 10.135 4.817 8.938 1.00 61.43 H new ATOM 0 HG3 ARG X 336 8.776 5.832 8.497 1.00 61.43 H new ATOM 0 HD2 ARG X 336 7.260 4.446 9.888 1.00 71.53 H new ATOM 0 HD3 ARG X 336 8.586 3.375 10.294 1.00 71.53 H new ATOM 0 HE ARG X 336 9.681 5.417 11.381 1.00 3.12 H new ATOM 0 HH11 ARG X 336 6.143 5.214 11.032 1.00 62.11 H new ATOM 0 HH12 ARG X 336 5.845 6.261 12.424 1.00 62.11 H new ATOM 0 HH21 ARG X 336 9.268 6.713 13.160 1.00 61.12 H new ATOM 0 HH22 ARG X 336 7.609 7.105 13.624 1.00 61.12 H new ATOM 401 N CYS X 337 6.353 2.334 5.327 1.00 42.44 N ATOM 402 CA CYS X 337 6.076 1.947 3.940 1.00 2.33 C ATOM 403 C CYS X 337 5.268 3.041 3.217 1.00 43.43 C ATOM 404 O CYS X 337 4.133 3.343 3.597 1.00 20.10 O ATOM 405 CB CYS X 337 5.304 0.619 3.920 1.00 74.14 C ATOM 406 SG CYS X 337 4.841 0.055 2.256 1.00 15.14 S ATOM 0 H CYS X 337 5.905 1.737 6.022 1.00 42.44 H new ATOM 0 HA CYS X 337 7.024 1.823 3.416 1.00 2.33 H new ATOM 0 HB2 CYS X 337 5.912 -0.150 4.396 1.00 74.14 H new ATOM 0 HB3 CYS X 337 4.400 0.727 4.520 1.00 74.14 H new ATOM 0 HG CYS X 337 4.828 -1.245 2.226 1.00 15.14 H new ATOM 411 N GLU X 338 5.883 3.627 2.181 1.00 34.14 N ATOM 412 CA GLU X 338 5.243 4.648 1.324 1.00 23.31 C ATOM 413 C GLU X 338 4.248 4.004 0.346 1.00 62.13 C ATOM 414 O GLU X 338 3.218 4.601 0.004 1.00 13.31 O ATOM 415 CB GLU X 338 6.319 5.440 0.529 1.00 12.21 C ATOM 416 CG GLU X 338 7.277 4.542 -0.283 1.00 24.52 C ATOM 417 CD GLU X 338 8.188 5.301 -1.255 1.00 34.20 C ATOM 418 OE1 GLU X 338 9.109 6.011 -0.799 1.00 43.34 O ATOM 419 OE2 GLU X 338 7.998 5.183 -2.485 1.00 41.04 O ATOM 0 H GLU X 338 6.841 3.409 1.908 1.00 34.14 H new ATOM 0 HA GLU X 338 4.698 5.333 1.973 1.00 23.31 H new ATOM 0 HB2 GLU X 338 5.820 6.132 -0.150 1.00 12.21 H new ATOM 0 HB3 GLU X 338 6.902 6.042 1.225 1.00 12.21 H new ATOM 0 HG2 GLU X 338 7.898 3.975 0.410 1.00 24.52 H new ATOM 0 HG3 GLU X 338 6.687 3.819 -0.847 1.00 24.52 H new ATOM 426 N PHE X 339 4.593 2.786 -0.099 1.00 14.42 N ATOM 427 CA PHE X 339 3.812 2.023 -1.067 1.00 1.05 C ATOM 428 C PHE X 339 2.400 1.761 -0.499 1.00 62.15 C ATOM 429 O PHE X 339 2.247 1.012 0.481 1.00 54.23 O ATOM 430 CB PHE X 339 4.539 0.691 -1.390 1.00 31.22 C ATOM 431 CG PHE X 339 5.969 0.839 -1.930 1.00 32.51 C ATOM 432 CD1 PHE X 339 6.217 0.916 -3.300 1.00 12.35 C ATOM 433 CD2 PHE X 339 7.067 0.891 -1.062 1.00 52.03 C ATOM 434 CE1 PHE X 339 7.506 1.052 -3.783 1.00 4.41 C ATOM 435 CE2 PHE X 339 8.355 1.029 -1.548 1.00 32.23 C ATOM 436 CZ PHE X 339 8.575 1.105 -2.908 1.00 22.13 C ATOM 0 H PHE X 339 5.435 2.302 0.212 1.00 14.42 H new ATOM 0 HA PHE X 339 3.711 2.591 -1.992 1.00 1.05 H new ATOM 0 HB2 PHE X 339 4.571 0.085 -0.485 1.00 31.22 H new ATOM 0 HB3 PHE X 339 3.947 0.141 -2.121 1.00 31.22 H new ATOM 0 HD1 PHE X 339 5.391 0.869 -3.994 1.00 12.35 H new ATOM 0 HD2 PHE X 339 6.906 0.822 0.004 1.00 52.03 H new ATOM 0 HE1 PHE X 339 7.678 1.117 -4.847 1.00 4.41 H new ATOM 0 HE2 PHE X 339 9.188 1.077 -0.863 1.00 32.23 H new ATOM 0 HZ PHE X 339 9.581 1.206 -3.288 1.00 22.13 H new ATOM 446 N VAL X 340 1.393 2.437 -1.094 1.00 51.32 N ATOM 447 CA VAL X 340 0.003 2.395 -0.619 1.00 45.13 C ATOM 448 C VAL X 340 -0.571 0.981 -0.761 1.00 44.32 C ATOM 449 O VAL X 340 -0.642 0.432 -1.862 1.00 2.03 O ATOM 450 CB VAL X 340 -0.908 3.436 -1.365 1.00 45.02 C ATOM 451 CG1 VAL X 340 -2.396 3.316 -0.952 1.00 21.34 C ATOM 452 CG2 VAL X 340 -0.392 4.875 -1.141 1.00 64.22 C ATOM 0 H VAL X 340 1.526 3.025 -1.916 1.00 51.32 H new ATOM 0 HA VAL X 340 0.013 2.669 0.436 1.00 45.13 H new ATOM 0 HB VAL X 340 -0.851 3.206 -2.429 1.00 45.02 H new ATOM 0 HG11 VAL X 340 -2.985 4.056 -1.494 1.00 21.34 H new ATOM 0 HG12 VAL X 340 -2.760 2.317 -1.190 1.00 21.34 H new ATOM 0 HG13 VAL X 340 -2.491 3.491 0.120 1.00 21.34 H new ATOM 0 HG21 VAL X 340 -1.038 5.579 -1.666 1.00 64.22 H new ATOM 0 HG22 VAL X 340 -0.399 5.102 -0.075 1.00 64.22 H new ATOM 0 HG23 VAL X 340 0.625 4.960 -1.523 1.00 64.22 H new ATOM 462 N HIS X 341 -0.947 0.411 0.386 1.00 2.12 N ATOM 463 CA HIS X 341 -1.517 -0.934 0.484 1.00 2.31 C ATOM 464 C HIS X 341 -2.922 -0.960 -0.167 1.00 43.14 C ATOM 465 O HIS X 341 -3.617 0.059 -0.137 1.00 63.54 O ATOM 466 CB HIS X 341 -1.567 -1.355 1.984 1.00 64.31 C ATOM 467 CG HIS X 341 -0.230 -1.219 2.676 1.00 52.34 C ATOM 468 ND1 HIS X 341 -0.035 -0.694 3.940 1.00 1.10 N ATOM 469 CD2 HIS X 341 1.000 -1.547 2.223 1.00 4.15 C ATOM 470 CE1 HIS X 341 1.285 -0.701 4.190 1.00 14.20 C ATOM 471 NE2 HIS X 341 1.959 -1.215 3.170 1.00 0.33 N ATOM 0 H HIS X 341 -0.862 0.879 1.288 1.00 2.12 H new ATOM 0 HA HIS X 341 -0.894 -1.649 -0.054 1.00 2.31 H new ATOM 0 HB2 HIS X 341 -2.304 -0.743 2.504 1.00 64.31 H new ATOM 0 HB3 HIS X 341 -1.904 -2.389 2.055 1.00 64.31 H new ATOM 0 HD2 HIS X 341 1.207 -2.001 1.265 1.00 4.15 H new ATOM 0 HE1 HIS X 341 1.737 -0.337 5.101 1.00 14.20 H new ATOM 0 HE2 HIS X 341 2.969 -1.340 3.097 1.00 0.33 H new ATOM 479 N PRO X 342 -3.362 -2.108 -0.778 1.00 14.14 N ATOM 480 CA PRO X 342 -4.697 -2.203 -1.440 1.00 0.44 C ATOM 481 C PRO X 342 -5.866 -1.930 -0.463 1.00 3.13 C ATOM 482 O PRO X 342 -6.936 -1.451 -0.865 1.00 53.25 O ATOM 483 CB PRO X 342 -4.733 -3.656 -1.981 1.00 1.03 C ATOM 484 CG PRO X 342 -3.683 -4.396 -1.204 1.00 51.23 C ATOM 485 CD PRO X 342 -2.607 -3.382 -0.898 1.00 24.40 C ATOM 0 HA PRO X 342 -4.821 -1.453 -2.221 1.00 0.44 H new ATOM 0 HB2 PRO X 342 -5.716 -4.104 -1.838 1.00 1.03 H new ATOM 0 HB3 PRO X 342 -4.523 -3.683 -3.050 1.00 1.03 H new ATOM 0 HG2 PRO X 342 -4.098 -4.815 -0.287 1.00 51.23 H new ATOM 0 HG3 PRO X 342 -3.283 -5.229 -1.782 1.00 51.23 H new ATOM 0 HD2 PRO X 342 -2.077 -3.624 0.023 1.00 24.40 H new ATOM 0 HD3 PRO X 342 -1.862 -3.335 -1.692 1.00 24.40 H new