USER MOD reduce.3.24.130724 H: found=0, std=0, add=138, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 137 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 15 HIS :FLIP no HD1:sc= -2.64 F(o=-3.3,f=-2.6) USER MOD Set 1.2: A 21 CYS SG : rot -78:sc= 0.0175 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 159:sc= 0 (180deg=-0.395) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 CYS SG : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc= -1.06 K(o=-1.1,f=-7.3!) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 66 N LYS A 6 5.357 -5.550 2.983 1.00 0.00 N ATOM 67 CA LYS A 6 4.314 -6.537 3.398 1.00 0.00 C ATOM 68 C LYS A 6 3.739 -7.233 2.155 1.00 0.00 C ATOM 69 O LYS A 6 4.123 -8.337 1.821 1.00 0.00 O ATOM 70 CB LYS A 6 3.235 -5.716 4.119 1.00 0.00 C ATOM 71 CG LYS A 6 3.808 -5.104 5.403 1.00 0.00 C ATOM 72 CD LYS A 6 3.807 -6.155 6.524 1.00 0.00 C ATOM 73 CE LYS A 6 2.393 -6.299 7.120 1.00 0.00 C ATOM 74 NZ LYS A 6 2.492 -5.765 8.511 1.00 0.00 N ATOM 0 HA LYS A 6 4.713 -7.317 4.047 1.00 0.00 H new ATOM 0 HB2 LYS A 6 2.869 -4.927 3.463 1.00 0.00 H new ATOM 0 HB3 LYS A 6 2.383 -6.352 4.359 1.00 0.00 H new ATOM 0 HG2 LYS A 6 4.823 -4.748 5.226 1.00 0.00 H new ATOM 0 HG3 LYS A 6 3.215 -4.240 5.701 1.00 0.00 H new ATOM 0 HD2 LYS A 6 4.144 -7.115 6.132 1.00 0.00 H new ATOM 0 HD3 LYS A 6 4.510 -5.865 7.305 1.00 0.00 H new ATOM 0 HE2 LYS A 6 1.662 -5.740 6.536 1.00 0.00 H new ATOM 0 HE3 LYS A 6 2.071 -7.340 7.121 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 1.564 -5.833 8.976 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 3.189 -6.320 9.047 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 2.792 -4.770 8.480 1.00 0.00 H new ATOM 88 N ALA A 7 2.835 -6.585 1.464 1.00 0.00 N ATOM 89 CA ALA A 7 2.233 -7.183 0.232 1.00 0.00 C ATOM 90 C ALA A 7 2.026 -6.099 -0.833 1.00 0.00 C ATOM 91 O ALA A 7 2.159 -4.915 -0.563 1.00 0.00 O ATOM 92 CB ALA A 7 0.887 -7.760 0.687 1.00 0.00 C ATOM 0 H ALA A 7 2.485 -5.657 1.703 1.00 0.00 H new ATOM 0 HA ALA A 7 2.871 -7.946 -0.213 1.00 0.00 H new ATOM 0 HB1 ALA A 7 0.382 -8.218 -0.163 1.00 0.00 H new ATOM 0 HB2 ALA A 7 1.055 -8.512 1.458 1.00 0.00 H new ATOM 0 HB3 ALA A 7 0.266 -6.960 1.090 1.00 0.00 H new ATOM 98 N ASP A 8 1.708 -6.497 -2.034 1.00 0.00 N ATOM 99 CA ASP A 8 1.489 -5.521 -3.142 1.00 0.00 C ATOM 100 C ASP A 8 0.697 -6.200 -4.258 1.00 0.00 C ATOM 101 O ASP A 8 0.709 -7.417 -4.383 1.00 0.00 O ATOM 102 CB ASP A 8 2.893 -5.120 -3.625 1.00 0.00 C ATOM 103 CG ASP A 8 3.772 -6.369 -3.768 1.00 0.00 C ATOM 104 OD1 ASP A 8 4.406 -6.740 -2.792 1.00 0.00 O ATOM 105 OD2 ASP A 8 3.792 -6.938 -4.842 1.00 0.00 O ATOM 0 H ASP A 8 1.588 -7.474 -2.300 1.00 0.00 H new ATOM 0 HA ASP A 8 0.923 -4.645 -2.826 1.00 0.00 H new ATOM 0 HB2 ASP A 8 2.824 -4.602 -4.581 1.00 0.00 H new ATOM 0 HB3 ASP A 8 3.346 -4.425 -2.918 1.00 0.00 H new ATOM 110 N GLU A 9 -0.028 -5.430 -5.038 1.00 0.00 N ATOM 111 CA GLU A 9 -0.872 -6.015 -6.125 1.00 0.00 C ATOM 112 C GLU A 9 -1.741 -7.138 -5.541 1.00 0.00 C ATOM 113 O GLU A 9 -2.155 -8.049 -6.230 1.00 0.00 O ATOM 114 CB GLU A 9 0.103 -6.558 -7.175 1.00 0.00 C ATOM 115 CG GLU A 9 0.583 -5.408 -8.071 1.00 0.00 C ATOM 116 CD GLU A 9 -0.586 -4.862 -8.884 1.00 0.00 C ATOM 117 OE1 GLU A 9 -0.951 -5.498 -9.858 1.00 0.00 O ATOM 118 OE2 GLU A 9 -1.100 -3.820 -8.517 1.00 0.00 O ATOM 0 H GLU A 9 -0.069 -4.413 -4.965 1.00 0.00 H new ATOM 0 HA GLU A 9 -1.543 -5.281 -6.571 1.00 0.00 H new ATOM 0 HB2 GLU A 9 0.954 -7.032 -6.686 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -0.385 -7.324 -7.778 1.00 0.00 H new ATOM 0 HG2 GLU A 9 1.014 -4.615 -7.460 1.00 0.00 H new ATOM 0 HG3 GLU A 9 1.369 -5.759 -8.739 1.00 0.00 H new ATOM 125 N LYS A 10 -2.018 -7.065 -4.262 1.00 0.00 N ATOM 126 CA LYS A 10 -2.850 -8.103 -3.607 1.00 0.00 C ATOM 127 C LYS A 10 -4.157 -7.470 -3.159 1.00 0.00 C ATOM 128 O LYS A 10 -4.153 -6.440 -2.506 1.00 0.00 O ATOM 129 CB LYS A 10 -2.040 -8.573 -2.395 1.00 0.00 C ATOM 130 CG LYS A 10 -0.841 -9.402 -2.865 1.00 0.00 C ATOM 131 CD LYS A 10 -0.753 -10.697 -2.047 1.00 0.00 C ATOM 132 CE LYS A 10 -0.163 -11.820 -2.911 1.00 0.00 C ATOM 133 NZ LYS A 10 1.197 -11.342 -3.299 1.00 0.00 N ATOM 0 H LYS A 10 -1.696 -6.320 -3.644 1.00 0.00 H new ATOM 0 HA LYS A 10 -3.086 -8.936 -4.270 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -1.697 -7.713 -1.819 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -2.669 -9.169 -1.734 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -0.942 -9.636 -3.925 1.00 0.00 H new ATOM 0 HG3 LYS A 10 0.078 -8.826 -2.752 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -0.131 -10.539 -1.166 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -1.743 -10.981 -1.692 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -0.108 -12.756 -2.356 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -0.780 -12.006 -3.790 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 1.786 -12.155 -3.571 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 1.118 -10.687 -4.103 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 1.635 -10.851 -2.494 1.00 0.00 H new ATOM 162 N CYS A 12 -6.749 -6.596 -0.966 1.00 0.00 N ATOM 163 CA CYS A 12 -6.971 -6.627 0.510 1.00 0.00 C ATOM 164 C CYS A 12 -8.026 -5.576 0.896 1.00 0.00 C ATOM 165 O CYS A 12 -8.564 -4.887 0.047 1.00 0.00 O ATOM 166 CB CYS A 12 -5.593 -6.316 1.123 1.00 0.00 C ATOM 167 SG CYS A 12 -5.548 -4.617 1.755 1.00 0.00 S ATOM 0 HA CYS A 12 -7.349 -7.584 0.869 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -5.381 -7.017 1.931 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -4.815 -6.452 0.372 1.00 0.00 H new ATOM 172 N GLU A 13 -8.339 -5.450 2.159 1.00 0.00 N ATOM 173 CA GLU A 13 -9.371 -4.450 2.578 1.00 0.00 C ATOM 174 C GLU A 13 -8.720 -3.254 3.295 1.00 0.00 C ATOM 175 O GLU A 13 -8.815 -2.131 2.842 1.00 0.00 O ATOM 176 CB GLU A 13 -10.298 -5.221 3.522 1.00 0.00 C ATOM 177 CG GLU A 13 -11.483 -4.337 3.933 1.00 0.00 C ATOM 178 CD GLU A 13 -12.792 -5.062 3.638 1.00 0.00 C ATOM 179 OE1 GLU A 13 -13.007 -6.116 4.213 1.00 0.00 O ATOM 180 OE2 GLU A 13 -13.550 -4.559 2.827 1.00 0.00 O ATOM 0 H GLU A 13 -7.927 -5.993 2.918 1.00 0.00 H new ATOM 0 HA GLU A 13 -9.909 -4.032 1.727 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -10.661 -6.124 3.031 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -9.747 -5.539 4.407 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -11.420 -4.098 4.995 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -11.449 -3.392 3.391 1.00 0.00 H new ATOM 187 N TYR A 14 -8.072 -3.483 4.413 1.00 0.00 N ATOM 188 CA TYR A 14 -7.431 -2.348 5.157 1.00 0.00 C ATOM 189 C TYR A 14 -6.306 -1.721 4.320 1.00 0.00 C ATOM 190 O TYR A 14 -5.523 -2.408 3.693 1.00 0.00 O ATOM 191 CB TYR A 14 -6.883 -2.965 6.450 1.00 0.00 C ATOM 192 CG TYR A 14 -7.987 -3.011 7.483 1.00 0.00 C ATOM 193 CD1 TYR A 14 -8.933 -4.044 7.453 1.00 0.00 C ATOM 194 CD2 TYR A 14 -8.070 -2.018 8.466 1.00 0.00 C ATOM 195 CE1 TYR A 14 -9.959 -4.081 8.402 1.00 0.00 C ATOM 196 CE2 TYR A 14 -9.095 -2.056 9.414 1.00 0.00 C ATOM 197 CZ TYR A 14 -10.040 -3.088 9.383 1.00 0.00 C ATOM 198 OH TYR A 14 -11.053 -3.128 10.318 1.00 0.00 O ATOM 0 H TYR A 14 -7.959 -4.402 4.842 1.00 0.00 H new ATOM 0 HA TYR A 14 -8.139 -1.546 5.368 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -6.506 -3.970 6.257 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -6.044 -2.376 6.822 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -8.870 -4.812 6.696 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -7.341 -1.222 8.491 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -10.689 -4.877 8.377 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -9.158 -1.289 10.171 1.00 0.00 H new ATOM 0 HH TYR A 14 -10.965 -2.366 10.928 1.00 0.00 H new ATOM 208 N HIS A 15 -6.228 -0.417 4.299 1.00 0.00 N ATOM 209 CA HIS A 15 -5.162 0.259 3.488 1.00 0.00 C ATOM 210 C HIS A 15 -3.757 -0.039 4.037 1.00 0.00 C ATOM 211 O HIS A 15 -2.775 0.147 3.342 1.00 0.00 O ATOM 212 CB HIS A 15 -5.451 1.764 3.577 1.00 0.00 C ATOM 213 CG HIS A 15 -6.532 2.135 2.600 1.00 0.00 C ATOM 214 ND1 HIS A 15 -6.492 2.544 1.284 1.00 0.00 N flip ATOM 215 CD2 HIS A 15 -7.871 2.116 2.948 1.00 0.00 C flip ATOM 216 CE1 HIS A 15 -7.786 2.771 0.829 1.00 0.00 C flip ATOM 217 NE2 HIS A 15 -8.575 2.497 1.867 1.00 0.00 N flip ATOM 0 H HIS A 15 -6.852 0.211 4.805 1.00 0.00 H new ATOM 0 HA HIS A 15 -5.178 -0.103 2.460 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -5.758 2.025 4.590 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -4.545 2.331 3.363 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -8.277 1.845 3.911 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -8.087 3.099 -0.155 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -9.592 2.568 1.845 1.00 0.00 H new ATOM 225 N ALA A 16 -3.646 -0.479 5.266 1.00 0.00 N ATOM 226 CA ALA A 16 -2.293 -0.759 5.850 1.00 0.00 C ATOM 227 C ALA A 16 -1.860 -2.220 5.631 1.00 0.00 C ATOM 228 O ALA A 16 -1.223 -2.816 6.480 1.00 0.00 O ATOM 229 CB ALA A 16 -2.447 -0.479 7.344 1.00 0.00 C ATOM 0 H ALA A 16 -4.432 -0.657 5.891 1.00 0.00 H new ATOM 0 HA ALA A 16 -1.527 -0.144 5.376 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -1.498 -0.661 7.848 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -2.743 0.560 7.491 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -3.210 -1.136 7.761 1.00 0.00 H new ATOM 235 N ASP A 17 -2.179 -2.796 4.503 1.00 0.00 N ATOM 236 CA ASP A 17 -1.764 -4.213 4.236 1.00 0.00 C ATOM 237 C ASP A 17 -0.625 -4.250 3.205 1.00 0.00 C ATOM 238 O ASP A 17 -0.506 -5.176 2.424 1.00 0.00 O ATOM 239 CB ASP A 17 -3.014 -4.905 3.674 1.00 0.00 C ATOM 240 CG ASP A 17 -3.228 -6.244 4.378 1.00 0.00 C ATOM 241 OD1 ASP A 17 -2.260 -6.948 4.592 1.00 0.00 O ATOM 242 OD2 ASP A 17 -4.362 -6.543 4.706 1.00 0.00 O ATOM 0 H ASP A 17 -2.708 -2.351 3.753 1.00 0.00 H new ATOM 0 HA ASP A 17 -1.397 -4.705 5.137 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -3.887 -4.267 3.813 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -2.902 -5.062 2.601 1.00 0.00 H new ATOM 247 N CYS A 18 0.213 -3.244 3.187 1.00 0.00 N ATOM 248 CA CYS A 18 1.340 -3.208 2.198 1.00 0.00 C ATOM 249 C CYS A 18 2.216 -1.979 2.442 1.00 0.00 C ATOM 250 O CYS A 18 1.980 -1.216 3.356 1.00 0.00 O ATOM 251 CB CYS A 18 0.659 -3.126 0.825 1.00 0.00 C ATOM 252 SG CYS A 18 -0.687 -1.912 0.876 1.00 0.00 S ATOM 0 H CYS A 18 0.167 -2.442 3.816 1.00 0.00 H new ATOM 0 HA CYS A 18 1.990 -4.079 2.277 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.387 -2.843 0.065 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.268 -4.104 0.544 1.00 0.00 H new ATOM 257 N CYS A 19 3.219 -1.770 1.618 1.00 0.00 N ATOM 258 CA CYS A 19 4.096 -0.568 1.801 1.00 0.00 C ATOM 259 C CYS A 19 3.537 0.616 0.999 1.00 0.00 C ATOM 260 O CYS A 19 4.245 1.545 0.667 1.00 0.00 O ATOM 261 CB CYS A 19 5.474 -0.961 1.274 1.00 0.00 C ATOM 262 SG CYS A 19 6.750 -0.287 2.372 1.00 0.00 S ATOM 0 H CYS A 19 3.466 -2.374 0.834 1.00 0.00 H new ATOM 0 HA CYS A 19 4.145 -0.264 2.846 1.00 0.00 H new ATOM 0 HB2 CYS A 19 5.560 -2.046 1.221 1.00 0.00 H new ATOM 0 HB3 CYS A 19 5.611 -0.581 0.262 1.00 0.00 H new ATOM 0 HG CYS A 19 7.925 -0.621 1.928 1.00 0.00 H new ATOM 267 N ASN A 20 2.270 0.586 0.694 1.00 0.00 N ATOM 268 CA ASN A 20 1.639 1.702 -0.066 1.00 0.00 C ATOM 269 C ASN A 20 0.213 1.916 0.470 1.00 0.00 C ATOM 270 O ASN A 20 0.041 2.428 1.560 1.00 0.00 O ATOM 271 CB ASN A 20 1.657 1.279 -1.548 1.00 0.00 C ATOM 272 CG ASN A 20 1.448 -0.231 -1.686 1.00 0.00 C ATOM 273 OD1 ASN A 20 0.346 -0.720 -1.551 1.00 0.00 O ATOM 274 ND2 ASN A 20 2.476 -0.992 -1.939 1.00 0.00 N ATOM 0 H ASN A 20 1.636 -0.174 0.942 1.00 0.00 H new ATOM 0 HA ASN A 20 2.166 2.650 0.045 1.00 0.00 H new ATOM 0 HB2 ASN A 20 0.875 1.810 -2.092 1.00 0.00 H new ATOM 0 HB3 ASN A 20 2.608 1.562 -2.000 1.00 0.00 H new ATOM 0 HD21 ASN A 20 2.355 -2.001 -2.024 1.00 0.00 H new ATOM 0 HD22 ASN A 20 3.401 -0.578 -2.052 1.00 0.00 H new ATOM 281 N CYS A 21 -0.810 1.518 -0.250 1.00 0.00 N ATOM 282 CA CYS A 21 -2.201 1.708 0.272 1.00 0.00 C ATOM 283 C CYS A 21 -3.192 0.793 -0.453 1.00 0.00 C ATOM 284 O CYS A 21 -3.225 0.737 -1.669 1.00 0.00 O ATOM 285 CB CYS A 21 -2.532 3.175 -0.001 1.00 0.00 C ATOM 286 SG CYS A 21 -3.332 3.889 1.459 1.00 0.00 S ATOM 0 H CYS A 21 -0.744 1.075 -1.166 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.270 1.459 1.331 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.623 3.727 -0.238 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.189 3.257 -0.867 1.00 0.00 H new ATOM 0 HG CYS A 21 -4.577 3.518 1.496 1.00 0.00 H new ATOM 291 N CYS A 22 -4.016 0.102 0.290 1.00 0.00 N ATOM 292 CA CYS A 22 -5.043 -0.787 -0.341 1.00 0.00 C ATOM 293 C CYS A 22 -6.223 0.084 -0.786 1.00 0.00 C ATOM 294 O CYS A 22 -7.165 0.269 -0.048 1.00 0.00 O ATOM 295 CB CYS A 22 -5.496 -1.768 0.751 1.00 0.00 C ATOM 296 SG CYS A 22 -5.500 -3.460 0.099 1.00 0.00 S ATOM 0 H CYS A 22 -4.024 0.113 1.310 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.654 -1.324 -1.206 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -4.829 -1.702 1.611 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -6.493 -1.501 1.100 1.00 0.00 H new ATOM 301 N LEU A 23 -6.161 0.642 -1.968 1.00 0.00 N ATOM 302 CA LEU A 23 -7.269 1.538 -2.439 1.00 0.00 C ATOM 303 C LEU A 23 -8.559 0.745 -2.688 1.00 0.00 C ATOM 304 O LEU A 23 -9.169 0.241 -1.766 1.00 0.00 O ATOM 305 CB LEU A 23 -6.738 2.193 -3.723 1.00 0.00 C ATOM 306 CG LEU A 23 -5.642 3.238 -3.424 1.00 0.00 C ATOM 307 CD1 LEU A 23 -5.714 3.713 -1.967 1.00 0.00 C ATOM 308 CD2 LEU A 23 -4.261 2.630 -3.690 1.00 0.00 C ATOM 0 H LEU A 23 -5.394 0.518 -2.629 1.00 0.00 H new ATOM 0 HA LEU A 23 -7.534 2.287 -1.693 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -6.337 1.424 -4.384 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -7.561 2.672 -4.254 1.00 0.00 H new ATOM 0 HG LEU A 23 -5.804 4.095 -4.077 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -4.930 4.448 -1.785 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -6.688 4.166 -1.780 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -5.575 2.862 -1.300 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -3.490 3.371 -3.478 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -4.116 1.761 -3.048 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -4.193 2.325 -4.734 1.00 0.00 H new ATOM 320 N SER A 24 -8.995 0.644 -3.912 1.00 0.00 N ATOM 321 CA SER A 24 -10.262 -0.102 -4.202 1.00 0.00 C ATOM 322 C SER A 24 -10.077 -1.615 -3.992 1.00 0.00 C ATOM 323 O SER A 24 -10.349 -2.407 -4.872 1.00 0.00 O ATOM 324 CB SER A 24 -10.587 0.212 -5.664 1.00 0.00 C ATOM 325 OG SER A 24 -10.782 1.619 -5.808 1.00 0.00 O ATOM 0 H SER A 24 -8.532 1.044 -4.728 1.00 0.00 H new ATOM 0 HA SER A 24 -11.068 0.198 -3.533 1.00 0.00 H new ATOM 0 HB2 SER A 24 -9.775 -0.123 -6.310 1.00 0.00 H new ATOM 0 HB3 SER A 24 -11.483 -0.325 -5.974 1.00 0.00 H new ATOM 0 HG SER A 24 -10.989 1.827 -6.743 1.00 0.00 H new ATOM 331 N GLY A 25 -9.646 -2.016 -2.829 1.00 0.00 N ATOM 332 CA GLY A 25 -9.477 -3.471 -2.534 1.00 0.00 C ATOM 333 C GLY A 25 -8.121 -4.005 -3.021 1.00 0.00 C ATOM 334 O GLY A 25 -7.902 -5.193 -2.996 1.00 0.00 O ATOM 0 H GLY A 25 -9.400 -1.393 -2.060 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -9.567 -3.636 -1.460 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -10.280 -4.033 -3.011 1.00 0.00 H new ATOM 338 N ILE A 26 -7.208 -3.166 -3.457 1.00 0.00 N ATOM 339 CA ILE A 26 -5.876 -3.689 -3.927 1.00 0.00 C ATOM 340 C ILE A 26 -4.745 -2.895 -3.280 1.00 0.00 C ATOM 341 O ILE A 26 -4.826 -1.686 -3.152 1.00 0.00 O ATOM 342 CB ILE A 26 -5.822 -3.501 -5.457 1.00 0.00 C ATOM 343 CG1 ILE A 26 -7.236 -3.432 -6.064 1.00 0.00 C ATOM 344 CG2 ILE A 26 -5.053 -4.669 -6.089 1.00 0.00 C ATOM 345 CD1 ILE A 26 -7.884 -4.818 -6.038 1.00 0.00 C ATOM 0 H ILE A 26 -7.322 -2.154 -3.509 1.00 0.00 H new ATOM 0 HA ILE A 26 -5.761 -4.738 -3.656 1.00 0.00 H new ATOM 0 HB ILE A 26 -5.314 -2.559 -5.666 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -7.847 -2.725 -5.503 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -7.183 -3.065 -7.089 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -5.015 -4.537 -7.170 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -4.039 -4.695 -5.690 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -5.559 -5.606 -5.856 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -8.884 -4.760 -6.469 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -7.278 -5.514 -6.618 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -7.953 -5.168 -5.008 1.00 0.00 H new ATOM 357 N CYS A 27 -3.681 -3.551 -2.887 1.00 0.00 N ATOM 358 CA CYS A 27 -2.545 -2.803 -2.262 1.00 0.00 C ATOM 359 C CYS A 27 -1.472 -2.506 -3.314 1.00 0.00 C ATOM 360 O CYS A 27 -0.590 -3.309 -3.552 1.00 0.00 O ATOM 361 CB CYS A 27 -2.001 -3.723 -1.168 1.00 0.00 C ATOM 362 SG CYS A 27 -2.340 -2.994 0.456 1.00 0.00 S ATOM 0 H CYS A 27 -3.550 -4.559 -2.970 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.859 -1.844 -1.851 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.465 -4.707 -1.241 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.928 -3.866 -1.298 1.00 0.00 H new ATOM 367 N ALA A 28 -1.544 -1.365 -3.954 1.00 0.00 N ATOM 368 CA ALA A 28 -0.528 -1.021 -4.998 1.00 0.00 C ATOM 369 C ALA A 28 0.133 0.333 -4.684 1.00 0.00 C ATOM 370 O ALA A 28 -0.448 1.161 -4.012 1.00 0.00 O ATOM 371 CB ALA A 28 -1.315 -0.946 -6.310 1.00 0.00 C ATOM 0 H ALA A 28 -2.262 -0.657 -3.799 1.00 0.00 H new ATOM 0 HA ALA A 28 0.275 -1.756 -5.045 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -0.638 -0.697 -7.127 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -1.784 -1.910 -6.508 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -2.084 -0.178 -6.230 1.00 0.00 H new