USER MOD reduce.3.24.130724 H: found=0, std=0, add=172, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 172 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 331 GLN : amide:sc= 0 K(o=0,f=-0.75) USER MOD Set 1.2: A 339 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 322 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 323 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 327 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 332 SER OG : rot 180:sc= 0 USER MOD Single : A 333 SER OG : rot 180:sc= 0 USER MOD Single : A 336 MET CE :methyl -153:sc= -0.341 (180deg=-1.22) USER MOD Single : A 337 MET CE :methyl 157:sc= -0.16 (180deg=-0.801) USER MOD Single : A 342 SER OG : rot 71:sc= 1.26 USER MOD Single : A 343 GLN : amide:sc= -1.1 K(o=-1.1,f=-0.044) USER MOD Single : A 344 GLN : amide:sc= -1.16 K(o=-1.2,f=-0.17) USER MOD ----------------------------------------------------------------- ATOM 135 N PRO A 320 20.631 0.230 -3.005 1.00 4.45 N ATOM 136 CA PRO A 320 20.590 -0.988 -3.816 1.00 4.02 C ATOM 137 C PRO A 320 19.183 -1.349 -4.277 1.00 3.55 C ATOM 138 O PRO A 320 18.215 -1.245 -3.521 1.00 3.28 O ATOM 139 CB PRO A 320 21.131 -2.069 -2.872 1.00 4.60 C ATOM 140 CG PRO A 320 20.887 -1.540 -1.503 1.00 5.20 C ATOM 141 CD PRO A 320 21.022 -0.050 -1.611 1.00 5.13 C ATOM 0 HA PRO A 320 21.165 -0.872 -4.735 1.00 4.02 H new ATOM 0 HB2 PRO A 320 20.619 -3.019 -3.025 1.00 4.60 H new ATOM 0 HB3 PRO A 320 22.193 -2.247 -3.043 1.00 4.60 H new ATOM 0 HG2 PRO A 320 19.895 -1.818 -1.147 1.00 5.20 H new ATOM 0 HG3 PRO A 320 21.606 -1.947 -0.792 1.00 5.20 H new ATOM 0 HD2 PRO A 320 20.374 0.464 -0.901 1.00 5.13 H new ATOM 0 HD3 PRO A 320 22.042 0.277 -1.407 1.00 5.13 H new ATOM 149 N ALA A 321 19.101 -1.803 -5.526 1.00 3.54 N ATOM 150 CA ALA A 321 17.855 -2.275 -6.122 1.00 3.23 C ATOM 151 C ALA A 321 17.239 -3.389 -5.285 1.00 2.87 C ATOM 152 O ALA A 321 16.040 -3.653 -5.360 1.00 2.56 O ATOM 153 CB ALA A 321 18.099 -2.750 -7.547 1.00 3.49 C ATOM 0 H ALA A 321 19.902 -1.854 -6.156 1.00 3.54 H new ATOM 0 HA ALA A 321 17.151 -1.443 -6.147 1.00 3.23 H new ATOM 0 HB1 ALA A 321 17.162 -3.099 -7.980 1.00 3.49 H new ATOM 0 HB2 ALA A 321 18.489 -1.925 -8.144 1.00 3.49 H new ATOM 0 HB3 ALA A 321 18.822 -3.566 -7.540 1.00 3.49 H new ATOM 159 N MET A 322 18.083 -4.045 -4.493 1.00 3.00 N ATOM 160 CA MET A 322 17.653 -5.107 -3.590 1.00 2.79 C ATOM 161 C MET A 322 16.508 -4.652 -2.685 1.00 2.47 C ATOM 162 O MET A 322 15.642 -5.450 -2.344 1.00 2.15 O ATOM 163 CB MET A 322 18.825 -5.581 -2.728 1.00 3.15 C ATOM 164 CG MET A 322 19.933 -6.263 -3.515 1.00 3.58 C ATOM 165 SD MET A 322 21.312 -6.762 -2.467 1.00 4.04 S ATOM 166 CE MET A 322 22.356 -7.601 -3.657 1.00 5.05 C ATOM 0 H MET A 322 19.085 -3.855 -4.460 1.00 3.00 H new ATOM 0 HA MET A 322 17.294 -5.931 -4.207 1.00 2.79 H new ATOM 0 HB2 MET A 322 19.243 -4.725 -2.198 1.00 3.15 H new ATOM 0 HB3 MET A 322 18.451 -6.272 -1.972 1.00 3.15 H new ATOM 0 HG2 MET A 322 19.529 -7.140 -4.021 1.00 3.58 H new ATOM 0 HG3 MET A 322 20.295 -5.586 -4.289 1.00 3.58 H new ATOM 0 HE1 MET A 322 23.253 -7.968 -3.159 1.00 5.05 H new ATOM 0 HE2 MET A 322 21.812 -8.440 -4.090 1.00 5.05 H new ATOM 0 HE3 MET A 322 22.639 -6.905 -4.447 1.00 5.05 H new ATOM 176 N MET A 323 16.499 -3.377 -2.295 1.00 2.62 N ATOM 177 CA MET A 323 15.423 -2.858 -1.449 1.00 2.46 C ATOM 178 C MET A 323 14.095 -2.860 -2.210 1.00 2.10 C ATOM 179 O MET A 323 13.037 -3.115 -1.640 1.00 1.85 O ATOM 180 CB MET A 323 15.743 -1.449 -0.927 1.00 2.84 C ATOM 181 CG MET A 323 15.715 -0.359 -1.988 1.00 3.05 C ATOM 182 SD MET A 323 16.063 1.278 -1.314 1.00 3.43 S ATOM 183 CE MET A 323 15.838 2.296 -2.772 1.00 3.62 C ATOM 0 H MET A 323 17.213 -2.693 -2.546 1.00 2.62 H new ATOM 0 HA MET A 323 15.334 -3.517 -0.585 1.00 2.46 H new ATOM 0 HB2 MET A 323 15.028 -1.195 -0.145 1.00 2.84 H new ATOM 0 HB3 MET A 323 16.730 -1.463 -0.465 1.00 2.84 H new ATOM 0 HG2 MET A 323 16.447 -0.592 -2.762 1.00 3.05 H new ATOM 0 HG3 MET A 323 14.736 -0.349 -2.467 1.00 3.05 H new ATOM 0 HE1 MET A 323 16.019 3.340 -2.518 1.00 3.62 H new ATOM 0 HE2 MET A 323 16.540 1.984 -3.545 1.00 3.62 H new ATOM 0 HE3 MET A 323 14.818 2.183 -3.141 1.00 3.62 H new ATOM 193 N ALA A 324 14.170 -2.586 -3.505 1.00 2.17 N ATOM 194 CA ALA A 324 12.987 -2.564 -4.357 1.00 1.99 C ATOM 195 C ALA A 324 12.584 -3.982 -4.736 1.00 1.65 C ATOM 196 O ALA A 324 11.400 -4.293 -4.880 1.00 1.44 O ATOM 197 CB ALA A 324 13.242 -1.727 -5.600 1.00 2.32 C ATOM 0 H ALA A 324 15.041 -2.375 -3.991 1.00 2.17 H new ATOM 0 HA ALA A 324 12.166 -2.109 -3.803 1.00 1.99 H new ATOM 0 HB1 ALA A 324 12.349 -1.722 -6.225 1.00 2.32 H new ATOM 0 HB2 ALA A 324 13.486 -0.706 -5.307 1.00 2.32 H new ATOM 0 HB3 ALA A 324 14.074 -2.153 -6.161 1.00 2.32 H new ATOM 203 N ALA A 325 13.584 -4.840 -4.900 1.00 1.69 N ATOM 204 CA ALA A 325 13.352 -6.259 -5.124 1.00 1.53 C ATOM 205 C ALA A 325 12.716 -6.880 -3.888 1.00 1.28 C ATOM 206 O ALA A 325 11.917 -7.816 -3.981 1.00 1.15 O ATOM 207 CB ALA A 325 14.658 -6.956 -5.467 1.00 1.81 C ATOM 0 H ALA A 325 14.569 -4.574 -4.882 1.00 1.69 H new ATOM 0 HA ALA A 325 12.669 -6.382 -5.965 1.00 1.53 H new ATOM 0 HB1 ALA A 325 14.472 -8.017 -5.632 1.00 1.81 H new ATOM 0 HB2 ALA A 325 15.079 -6.516 -6.371 1.00 1.81 H new ATOM 0 HB3 ALA A 325 15.362 -6.835 -4.644 1.00 1.81 H new ATOM 213 N ALA A 326 13.091 -6.355 -2.728 1.00 1.36 N ATOM 214 CA ALA A 326 12.515 -6.771 -1.473 1.00 1.30 C ATOM 215 C ALA A 326 11.080 -6.293 -1.395 1.00 1.05 C ATOM 216 O ALA A 326 10.198 -7.060 -1.070 1.00 0.93 O ATOM 217 CB ALA A 326 13.330 -6.220 -0.312 1.00 1.68 C ATOM 0 H ALA A 326 13.803 -5.630 -2.640 1.00 1.36 H new ATOM 0 HA ALA A 326 12.529 -7.859 -1.410 1.00 1.30 H new ATOM 0 HB1 ALA A 326 12.885 -6.541 0.630 1.00 1.68 H new ATOM 0 HB2 ALA A 326 14.352 -6.593 -0.376 1.00 1.68 H new ATOM 0 HB3 ALA A 326 13.337 -5.131 -0.357 1.00 1.68 H new ATOM 223 N GLN A 327 10.869 -5.026 -1.737 1.00 1.11 N ATOM 224 CA GLN A 327 9.540 -4.412 -1.725 1.00 1.11 C ATOM 225 C GLN A 327 8.545 -5.227 -2.527 1.00 0.86 C ATOM 226 O GLN A 327 7.435 -5.501 -2.069 1.00 0.84 O ATOM 227 CB GLN A 327 9.604 -3.059 -2.384 1.00 1.38 C ATOM 228 CG GLN A 327 8.440 -2.150 -2.038 1.00 1.63 C ATOM 229 CD GLN A 327 8.527 -0.804 -2.733 1.00 1.81 C ATOM 230 OE1 GLN A 327 9.131 0.132 -2.217 1.00 2.56 O ATOM 231 NE2 GLN A 327 7.915 -0.695 -3.902 1.00 1.90 N ATOM 0 H GLN A 327 11.613 -4.393 -2.031 1.00 1.11 H new ATOM 0 HA GLN A 327 9.226 -4.349 -0.683 1.00 1.11 H new ATOM 0 HB2 GLN A 327 10.533 -2.569 -2.095 1.00 1.38 H new ATOM 0 HB3 GLN A 327 9.638 -3.194 -3.465 1.00 1.38 H new ATOM 0 HG2 GLN A 327 7.506 -2.639 -2.316 1.00 1.63 H new ATOM 0 HG3 GLN A 327 8.411 -1.997 -0.959 1.00 1.63 H new ATOM 0 HE21 GLN A 327 7.424 -1.497 -4.297 1.00 1.90 H new ATOM 0 HE22 GLN A 327 7.935 0.191 -4.407 1.00 1.90 H new ATOM 240 N ALA A 328 8.954 -5.584 -3.743 1.00 0.82 N ATOM 241 CA ALA A 328 8.120 -6.370 -4.636 1.00 0.84 C ATOM 242 C ALA A 328 7.620 -7.594 -3.933 1.00 0.70 C ATOM 243 O ALA A 328 6.454 -7.959 -4.033 1.00 0.80 O ATOM 244 CB ALA A 328 8.895 -6.831 -5.849 1.00 0.98 C ATOM 0 H ALA A 328 9.865 -5.337 -4.130 1.00 0.82 H new ATOM 0 HA ALA A 328 7.293 -5.731 -4.945 1.00 0.84 H new ATOM 0 HB1 ALA A 328 8.242 -7.416 -6.497 1.00 0.98 H new ATOM 0 HB2 ALA A 328 9.265 -5.964 -6.395 1.00 0.98 H new ATOM 0 HB3 ALA A 328 9.737 -7.446 -5.531 1.00 0.98 H new ATOM 250 N ALA A 329 8.534 -8.230 -3.231 1.00 0.61 N ATOM 251 CA ALA A 329 8.238 -9.473 -2.595 1.00 0.69 C ATOM 252 C ALA A 329 7.527 -9.228 -1.268 1.00 0.55 C ATOM 253 O ALA A 329 6.639 -9.973 -0.856 1.00 0.63 O ATOM 254 CB ALA A 329 9.500 -10.300 -2.401 1.00 0.92 C ATOM 0 H ALA A 329 9.488 -7.896 -3.093 1.00 0.61 H new ATOM 0 HA ALA A 329 7.570 -10.044 -3.241 1.00 0.69 H new ATOM 0 HB1 ALA A 329 9.247 -11.242 -1.914 1.00 0.92 H new ATOM 0 HB2 ALA A 329 9.954 -10.503 -3.371 1.00 0.92 H new ATOM 0 HB3 ALA A 329 10.204 -9.748 -1.779 1.00 0.92 H new ATOM 260 N LEU A 330 7.940 -8.140 -0.636 1.00 0.46 N ATOM 261 CA LEU A 330 7.416 -7.664 0.635 1.00 0.45 C ATOM 262 C LEU A 330 5.962 -7.225 0.486 1.00 0.41 C ATOM 263 O LEU A 330 5.315 -6.850 1.465 1.00 0.46 O ATOM 264 CB LEU A 330 8.271 -6.480 1.115 1.00 0.59 C ATOM 265 CG LEU A 330 8.112 -6.094 2.586 1.00 0.93 C ATOM 266 CD1 LEU A 330 8.516 -7.245 3.492 1.00 1.52 C ATOM 267 CD2 LEU A 330 8.938 -4.856 2.897 1.00 1.59 C ATOM 0 H LEU A 330 8.677 -7.542 -1.009 1.00 0.46 H new ATOM 0 HA LEU A 330 7.456 -8.473 1.365 1.00 0.45 H new ATOM 0 HB2 LEU A 330 9.319 -6.717 0.933 1.00 0.59 H new ATOM 0 HB3 LEU A 330 8.029 -5.611 0.503 1.00 0.59 H new ATOM 0 HG LEU A 330 7.062 -5.869 2.771 1.00 0.93 H new ATOM 0 HD11 LEU A 330 8.395 -6.948 4.534 1.00 1.52 H new ATOM 0 HD12 LEU A 330 7.885 -8.109 3.285 1.00 1.52 H new ATOM 0 HD13 LEU A 330 9.558 -7.505 3.308 1.00 1.52 H new ATOM 0 HD21 LEU A 330 8.816 -4.592 3.947 1.00 1.59 H new ATOM 0 HD22 LEU A 330 9.989 -5.060 2.694 1.00 1.59 H new ATOM 0 HD23 LEU A 330 8.602 -4.028 2.273 1.00 1.59 H new ATOM 279 N GLN A 331 5.482 -7.229 -0.761 1.00 0.46 N ATOM 280 CA GLN A 331 4.139 -6.773 -1.110 1.00 0.59 C ATOM 281 C GLN A 331 3.060 -7.341 -0.182 1.00 0.59 C ATOM 282 O GLN A 331 2.028 -6.713 0.028 1.00 0.70 O ATOM 283 CB GLN A 331 3.810 -7.135 -2.563 1.00 0.77 C ATOM 284 CG GLN A 331 3.702 -8.629 -2.823 1.00 1.46 C ATOM 285 CD GLN A 331 3.466 -8.945 -4.285 1.00 1.83 C ATOM 286 OE1 GLN A 331 2.866 -8.155 -5.014 1.00 2.27 O ATOM 287 NE2 GLN A 331 3.934 -10.100 -4.723 1.00 2.41 N ATOM 0 H GLN A 331 6.023 -7.553 -1.563 1.00 0.46 H new ATOM 0 HA GLN A 331 4.138 -5.690 -0.988 1.00 0.59 H new ATOM 0 HB2 GLN A 331 2.869 -6.660 -2.840 1.00 0.77 H new ATOM 0 HB3 GLN A 331 4.580 -6.719 -3.213 1.00 0.77 H new ATOM 0 HG2 GLN A 331 4.617 -9.120 -2.491 1.00 1.46 H new ATOM 0 HG3 GLN A 331 2.886 -9.040 -2.229 1.00 1.46 H new ATOM 0 HE21 GLN A 331 4.426 -10.726 -4.085 1.00 2.41 H new ATOM 0 HE22 GLN A 331 3.804 -10.366 -5.699 1.00 2.41 H new ATOM 296 N SER A 332 3.301 -8.521 0.373 1.00 0.53 N ATOM 297 CA SER A 332 2.358 -9.142 1.293 1.00 0.59 C ATOM 298 C SER A 332 2.114 -8.236 2.505 1.00 0.58 C ATOM 299 O SER A 332 0.975 -8.010 2.910 1.00 0.67 O ATOM 300 CB SER A 332 2.887 -10.509 1.737 1.00 0.63 C ATOM 301 OG SER A 332 1.892 -11.261 2.416 1.00 1.46 O ATOM 0 H SER A 332 4.144 -9.069 0.201 1.00 0.53 H new ATOM 0 HA SER A 332 1.407 -9.285 0.781 1.00 0.59 H new ATOM 0 HB2 SER A 332 3.233 -11.066 0.866 1.00 0.63 H new ATOM 0 HB3 SER A 332 3.748 -10.371 2.390 1.00 0.63 H new ATOM 0 HG SER A 332 2.263 -12.128 2.684 1.00 1.46 H new ATOM 307 N SER A 333 3.195 -7.721 3.076 1.00 0.54 N ATOM 308 CA SER A 333 3.107 -6.874 4.255 1.00 0.62 C ATOM 309 C SER A 333 3.020 -5.392 3.870 1.00 0.65 C ATOM 310 O SER A 333 2.155 -4.665 4.359 1.00 0.70 O ATOM 311 CB SER A 333 4.319 -7.123 5.161 1.00 0.74 C ATOM 312 OG SER A 333 4.237 -6.369 6.358 1.00 1.39 O ATOM 0 H SER A 333 4.145 -7.877 2.739 1.00 0.54 H new ATOM 0 HA SER A 333 2.195 -7.128 4.796 1.00 0.62 H new ATOM 0 HB2 SER A 333 4.382 -8.184 5.402 1.00 0.74 H new ATOM 0 HB3 SER A 333 5.233 -6.862 4.627 1.00 0.74 H new ATOM 0 HG SER A 333 5.023 -6.551 6.914 1.00 1.39 H new ATOM 318 N TRP A 334 3.896 -4.961 2.970 1.00 0.67 N ATOM 319 CA TRP A 334 4.014 -3.546 2.632 1.00 0.77 C ATOM 320 C TRP A 334 3.063 -3.147 1.505 1.00 0.76 C ATOM 321 O TRP A 334 2.322 -2.174 1.629 1.00 0.83 O ATOM 322 CB TRP A 334 5.461 -3.235 2.240 1.00 0.89 C ATOM 323 CG TRP A 334 5.673 -1.848 1.700 1.00 1.04 C ATOM 324 CD1 TRP A 334 5.803 -1.495 0.386 1.00 1.68 C ATOM 325 CD2 TRP A 334 5.787 -0.635 2.454 1.00 1.63 C ATOM 326 NE1 TRP A 334 5.989 -0.140 0.278 1.00 2.16 N ATOM 327 CE2 TRP A 334 5.983 0.412 1.530 1.00 2.03 C ATOM 328 CE3 TRP A 334 5.744 -0.325 3.817 1.00 2.43 C ATOM 329 CZ2 TRP A 334 6.131 1.737 1.925 1.00 2.72 C ATOM 330 CZ3 TRP A 334 5.892 0.992 4.207 1.00 3.17 C ATOM 331 CH2 TRP A 334 6.085 2.010 3.264 1.00 3.18 C ATOM 0 H TRP A 334 4.536 -5.571 2.461 1.00 0.67 H new ATOM 0 HA TRP A 334 3.735 -2.964 3.510 1.00 0.77 H new ATOM 0 HB2 TRP A 334 6.099 -3.374 3.113 1.00 0.89 H new ATOM 0 HB3 TRP A 334 5.785 -3.957 1.491 1.00 0.89 H new ATOM 0 HD1 TRP A 334 5.765 -2.183 -0.446 1.00 1.68 H new ATOM 0 HE1 TRP A 334 6.112 0.373 -0.595 1.00 2.16 H new ATOM 0 HE3 TRP A 334 5.598 -1.102 4.552 1.00 2.43 H new ATOM 0 HZ2 TRP A 334 6.277 2.523 1.199 1.00 2.72 H new ATOM 0 HZ3 TRP A 334 5.858 1.241 5.257 1.00 3.17 H new ATOM 0 HH2 TRP A 334 6.200 3.030 3.601 1.00 3.18 H new ATOM 342 N GLY A 335 3.080 -3.902 0.414 1.00 0.74 N ATOM 343 CA GLY A 335 2.276 -3.552 -0.744 1.00 0.83 C ATOM 344 C GLY A 335 0.788 -3.610 -0.459 1.00 0.76 C ATOM 345 O GLY A 335 0.030 -2.738 -0.888 1.00 0.80 O ATOM 0 H GLY A 335 3.636 -4.751 0.309 1.00 0.74 H new ATOM 0 HA2 GLY A 335 2.540 -2.548 -1.075 1.00 0.83 H new ATOM 0 HA3 GLY A 335 2.512 -4.230 -1.564 1.00 0.83 H new ATOM 349 N MET A 336 0.377 -4.630 0.285 1.00 0.70 N ATOM 350 CA MET A 336 -1.031 -4.841 0.604 1.00 0.70 C ATOM 351 C MET A 336 -1.606 -3.666 1.388 1.00 0.61 C ATOM 352 O MET A 336 -2.799 -3.392 1.309 1.00 0.61 O ATOM 353 CB MET A 336 -1.206 -6.146 1.387 1.00 0.80 C ATOM 354 CG MET A 336 -2.656 -6.511 1.664 1.00 0.93 C ATOM 355 SD MET A 336 -2.833 -8.166 2.363 1.00 1.58 S ATOM 356 CE MET A 336 -2.107 -9.155 1.053 1.00 2.31 C ATOM 0 H MET A 336 1.004 -5.330 0.682 1.00 0.70 H new ATOM 0 HA MET A 336 -1.582 -4.914 -0.334 1.00 0.70 H new ATOM 0 HB2 MET A 336 -0.738 -6.958 0.830 1.00 0.80 H new ATOM 0 HB3 MET A 336 -0.675 -6.063 2.335 1.00 0.80 H new ATOM 0 HG2 MET A 336 -3.085 -5.782 2.351 1.00 0.93 H new ATOM 0 HG3 MET A 336 -3.226 -6.449 0.737 1.00 0.93 H new ATOM 0 HE1 MET A 336 -2.539 -10.156 1.071 1.00 2.31 H new ATOM 0 HE2 MET A 336 -2.311 -8.689 0.089 1.00 2.31 H new ATOM 0 HE3 MET A 336 -1.029 -9.222 1.202 1.00 2.31 H new ATOM 366 N MET A 337 -0.754 -2.961 2.126 1.00 0.61 N ATOM 367 CA MET A 337 -1.182 -1.771 2.857 1.00 0.62 C ATOM 368 C MET A 337 -1.844 -0.783 1.898 1.00 0.56 C ATOM 369 O MET A 337 -2.893 -0.212 2.195 1.00 0.59 O ATOM 370 CB MET A 337 0.015 -1.111 3.552 1.00 0.74 C ATOM 371 CG MET A 337 -0.350 0.120 4.369 1.00 1.19 C ATOM 372 SD MET A 337 1.097 0.925 5.083 1.00 2.22 S ATOM 373 CE MET A 337 1.983 1.418 3.604 1.00 3.15 C ATOM 0 H MET A 337 0.234 -3.191 2.234 1.00 0.61 H new ATOM 0 HA MET A 337 -1.904 -2.067 3.618 1.00 0.62 H new ATOM 0 HB2 MET A 337 0.491 -1.841 4.206 1.00 0.74 H new ATOM 0 HB3 MET A 337 0.751 -0.830 2.799 1.00 0.74 H new ATOM 0 HG2 MET A 337 -0.881 0.830 3.734 1.00 1.19 H new ATOM 0 HG3 MET A 337 -1.034 -0.167 5.168 1.00 1.19 H new ATOM 0 HE1 MET A 337 2.649 2.248 3.839 1.00 3.15 H new ATOM 0 HE2 MET A 337 2.568 0.577 3.233 1.00 3.15 H new ATOM 0 HE3 MET A 337 1.271 1.729 2.840 1.00 3.15 H new ATOM 383 N GLY A 338 -1.221 -0.604 0.740 1.00 0.60 N ATOM 384 CA GLY A 338 -1.790 0.234 -0.295 1.00 0.66 C ATOM 385 C GLY A 338 -2.846 -0.486 -1.101 1.00 0.57 C ATOM 386 O GLY A 338 -3.925 0.049 -1.307 1.00 0.58 O ATOM 0 H GLY A 338 -0.325 -1.028 0.499 1.00 0.60 H new ATOM 0 HA2 GLY A 338 -2.227 1.123 0.160 1.00 0.66 H new ATOM 0 HA3 GLY A 338 -0.997 0.574 -0.961 1.00 0.66 H new ATOM 390 N MET A 339 -2.552 -1.712 -1.530 1.00 0.58 N ATOM 391 CA MET A 339 -3.453 -2.447 -2.419 1.00 0.66 C ATOM 392 C MET A 339 -4.809 -2.663 -1.771 1.00 0.54 C ATOM 393 O MET A 339 -5.849 -2.446 -2.388 1.00 0.62 O ATOM 394 CB MET A 339 -2.879 -3.818 -2.756 1.00 0.85 C ATOM 395 CG MET A 339 -1.493 -3.786 -3.376 1.00 1.24 C ATOM 396 SD MET A 339 -0.809 -5.439 -3.624 1.00 2.05 S ATOM 397 CE MET A 339 0.778 -5.040 -4.353 1.00 2.55 C ATOM 0 H MET A 339 -1.702 -2.216 -1.279 1.00 0.58 H new ATOM 0 HA MET A 339 -3.563 -1.847 -3.322 1.00 0.66 H new ATOM 0 HB2 MET A 339 -2.842 -4.416 -1.845 1.00 0.85 H new ATOM 0 HB3 MET A 339 -3.558 -4.324 -3.442 1.00 0.85 H new ATOM 0 HG2 MET A 339 -1.539 -3.268 -4.334 1.00 1.24 H new ATOM 0 HG3 MET A 339 -0.824 -3.212 -2.734 1.00 1.24 H new ATOM 0 HE1 MET A 339 1.323 -5.960 -4.565 1.00 2.55 H new ATOM 0 HE2 MET A 339 0.624 -4.488 -5.280 1.00 2.55 H new ATOM 0 HE3 MET A 339 1.354 -4.429 -3.658 1.00 2.55 H new ATOM 407 N LEU A 340 -4.792 -3.044 -0.506 1.00 0.46 N ATOM 408 CA LEU A 340 -6.012 -3.426 0.175 1.00 0.58 C ATOM 409 C LEU A 340 -6.849 -2.185 0.470 1.00 0.56 C ATOM 410 O LEU A 340 -8.081 -2.212 0.414 1.00 0.69 O ATOM 411 CB LEU A 340 -5.692 -4.176 1.472 1.00 0.73 C ATOM 412 CG LEU A 340 -6.832 -5.026 2.038 1.00 1.13 C ATOM 413 CD1 LEU A 340 -7.231 -6.112 1.048 1.00 1.60 C ATOM 414 CD2 LEU A 340 -6.421 -5.645 3.363 1.00 1.76 C ATOM 0 H LEU A 340 -3.950 -3.096 0.067 1.00 0.46 H new ATOM 0 HA LEU A 340 -6.582 -4.093 -0.472 1.00 0.58 H new ATOM 0 HB2 LEU A 340 -4.833 -4.823 1.295 1.00 0.73 H new ATOM 0 HB3 LEU A 340 -5.394 -3.449 2.228 1.00 0.73 H new ATOM 0 HG LEU A 340 -7.693 -4.380 2.207 1.00 1.13 H new ATOM 0 HD11 LEU A 340 -8.043 -6.706 1.467 1.00 1.60 H new ATOM 0 HD12 LEU A 340 -7.562 -5.652 0.117 1.00 1.60 H new ATOM 0 HD13 LEU A 340 -6.374 -6.756 0.850 1.00 1.60 H new ATOM 0 HD21 LEU A 340 -7.242 -6.247 3.754 1.00 1.76 H new ATOM 0 HD22 LEU A 340 -5.546 -6.278 3.213 1.00 1.76 H new ATOM 0 HD23 LEU A 340 -6.180 -4.855 4.074 1.00 1.76 H new ATOM 426 N ALA A 341 -6.155 -1.100 0.798 1.00 0.52 N ATOM 427 CA ALA A 341 -6.792 0.187 1.039 1.00 0.69 C ATOM 428 C ALA A 341 -7.294 0.805 -0.262 1.00 0.70 C ATOM 429 O ALA A 341 -8.403 1.334 -0.316 1.00 0.88 O ATOM 430 CB ALA A 341 -5.830 1.140 1.739 1.00 0.82 C ATOM 0 H ALA A 341 -5.141 -1.089 0.903 1.00 0.52 H new ATOM 0 HA ALA A 341 -7.651 0.017 1.688 1.00 0.69 H new ATOM 0 HB1 ALA A 341 -6.325 2.096 1.910 1.00 0.82 H new ATOM 0 HB2 ALA A 341 -5.526 0.713 2.695 1.00 0.82 H new ATOM 0 HB3 ALA A 341 -4.951 1.294 1.114 1.00 0.82 H new ATOM 436 N SER A 342 -6.484 0.709 -1.314 1.00 0.64 N ATOM 437 CA SER A 342 -6.799 1.349 -2.585 1.00 0.84 C ATOM 438 C SER A 342 -7.984 0.668 -3.268 1.00 0.86 C ATOM 439 O SER A 342 -8.790 1.325 -3.927 1.00 1.04 O ATOM 440 CB SER A 342 -5.583 1.337 -3.517 1.00 1.02 C ATOM 441 OG SER A 342 -4.495 2.052 -2.950 1.00 1.61 O ATOM 0 H SER A 342 -5.604 0.193 -1.309 1.00 0.64 H new ATOM 0 HA SER A 342 -7.070 2.383 -2.373 1.00 0.84 H new ATOM 0 HB2 SER A 342 -5.282 0.308 -3.714 1.00 1.02 H new ATOM 0 HB3 SER A 342 -5.852 1.779 -4.476 1.00 1.02 H new ATOM 0 HG SER A 342 -4.130 1.546 -2.194 1.00 1.61 H new ATOM 447 N GLN A 343 -8.083 -0.650 -3.109 1.00 0.77 N ATOM 448 CA GLN A 343 -9.194 -1.409 -3.678 1.00 0.94 C ATOM 449 C GLN A 343 -10.470 -1.189 -2.871 1.00 1.02 C ATOM 450 O GLN A 343 -11.569 -1.501 -3.327 1.00 1.20 O ATOM 451 CB GLN A 343 -8.862 -2.905 -3.732 1.00 1.05 C ATOM 452 CG GLN A 343 -7.727 -3.249 -4.684 1.00 1.73 C ATOM 453 CD GLN A 343 -8.070 -2.999 -6.140 1.00 2.21 C ATOM 454 OE1 GLN A 343 -7.197 -2.664 -6.945 1.00 2.89 O ATOM 455 NE2 GLN A 343 -9.332 -3.182 -6.497 1.00 2.59 N ATOM 0 H GLN A 343 -7.408 -1.214 -2.592 1.00 0.77 H new ATOM 0 HA GLN A 343 -9.356 -1.050 -4.694 1.00 0.94 H new ATOM 0 HB2 GLN A 343 -8.599 -3.245 -2.730 1.00 1.05 H new ATOM 0 HB3 GLN A 343 -9.754 -3.455 -4.032 1.00 1.05 H new ATOM 0 HG2 GLN A 343 -6.848 -2.661 -4.419 1.00 1.73 H new ATOM 0 HG3 GLN A 343 -7.459 -4.298 -4.556 1.00 1.73 H new ATOM 0 HE21 GLN A 343 -10.024 -3.459 -5.801 1.00 2.59 H new ATOM 0 HE22 GLN A 343 -9.612 -3.046 -7.468 1.00 2.59 H new ATOM 464 N GLN A 344 -10.295 -0.652 -1.660 1.00 1.01 N ATOM 465 CA GLN A 344 -11.399 -0.393 -0.738 1.00 1.26 C ATOM 466 C GLN A 344 -12.069 -1.692 -0.320 1.00 1.63 C ATOM 467 O GLN A 344 -13.267 -1.884 -0.527 1.00 2.07 O ATOM 468 CB GLN A 344 -12.425 0.569 -1.349 1.00 1.72 C ATOM 469 CG GLN A 344 -11.902 1.986 -1.502 1.00 1.96 C ATOM 470 CD GLN A 344 -11.613 2.649 -0.168 1.00 2.53 C ATOM 471 OE1 GLN A 344 -10.694 3.459 -0.054 1.00 3.07 O ATOM 472 NE2 GLN A 344 -12.407 2.330 0.847 1.00 3.10 N ATOM 0 H GLN A 344 -9.381 -0.385 -1.293 1.00 1.01 H new ATOM 0 HA GLN A 344 -10.982 0.083 0.150 1.00 1.26 H new ATOM 0 HB2 GLN A 344 -12.728 0.193 -2.326 1.00 1.72 H new ATOM 0 HB3 GLN A 344 -13.317 0.584 -0.723 1.00 1.72 H new ATOM 0 HG2 GLN A 344 -10.991 1.970 -2.101 1.00 1.96 H new ATOM 0 HG3 GLN A 344 -12.633 2.582 -2.049 1.00 1.96 H new ATOM 0 HE21 GLN A 344 -13.159 1.654 0.713 1.00 3.10 H new ATOM 0 HE22 GLN A 344 -12.265 2.761 1.760 1.00 3.10 H new