USER MOD reduce.3.24.130724 H: found=0, std=0, add=138, rem=0, adj=7 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 : no HE2:sc= -4.22 K(o=-6.6,f=-0.99) USER MOD Set 1.2: A 21 CYS SG : rot 180:sc= -2.34 USER MOD Single : A 6 LYS NZ :NH3+ -166:sc= 0 (180deg=-0.222) USER MOD Single : A 10 LYS NZ :NH3+ -133:sc= 0 (180deg=-0.000518) 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= -0.639 K(o=-0.64,f=-0.088) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 66 N LYS A 6 4.340 -6.251 3.255 1.00 0.00 N ATOM 67 CA LYS A 6 3.627 -7.553 3.192 1.00 0.00 C ATOM 68 C LYS A 6 3.588 -8.066 1.736 1.00 0.00 C ATOM 69 O LYS A 6 4.027 -9.169 1.448 1.00 0.00 O ATOM 70 CB LYS A 6 2.245 -7.204 3.761 1.00 0.00 C ATOM 71 CG LYS A 6 1.123 -7.523 2.775 1.00 0.00 C ATOM 72 CD LYS A 6 -0.250 -7.383 3.453 1.00 0.00 C ATOM 73 CE LYS A 6 -0.278 -8.103 4.809 1.00 0.00 C ATOM 74 NZ LYS A 6 -0.104 -9.551 4.507 1.00 0.00 N ATOM 0 HA LYS A 6 4.096 -8.364 3.749 1.00 0.00 H new ATOM 0 HB2 LYS A 6 2.083 -7.758 4.686 1.00 0.00 H new ATOM 0 HB3 LYS A 6 2.214 -6.144 4.015 1.00 0.00 H new ATOM 0 HG2 LYS A 6 1.182 -6.851 1.919 1.00 0.00 H new ATOM 0 HG3 LYS A 6 1.244 -8.537 2.393 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -0.482 -6.327 3.594 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -1.022 -7.795 2.804 1.00 0.00 H new ATOM 0 HE2 LYS A 6 0.518 -7.741 5.460 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -1.220 -7.923 5.327 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -0.349 -10.113 5.347 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -0.727 -9.818 3.718 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 0.885 -9.734 4.244 1.00 0.00 H new ATOM 88 N ALA A 7 3.084 -7.269 0.825 1.00 0.00 N ATOM 89 CA ALA A 7 3.015 -7.687 -0.615 1.00 0.00 C ATOM 90 C ALA A 7 2.368 -6.574 -1.453 1.00 0.00 C ATOM 91 O ALA A 7 1.542 -5.826 -0.961 1.00 0.00 O ATOM 92 CB ALA A 7 2.130 -8.935 -0.639 1.00 0.00 C ATOM 0 H ALA A 7 2.714 -6.338 1.017 1.00 0.00 H new ATOM 0 HA ALA A 7 4.005 -7.882 -1.028 1.00 0.00 H new ATOM 0 HB1 ALA A 7 2.036 -9.295 -1.664 1.00 0.00 H new ATOM 0 HB2 ALA A 7 2.580 -9.712 -0.021 1.00 0.00 H new ATOM 0 HB3 ALA A 7 1.142 -8.688 -0.249 1.00 0.00 H new ATOM 98 N ASP A 8 2.712 -6.482 -2.713 1.00 0.00 N ATOM 99 CA ASP A 8 2.109 -5.449 -3.590 1.00 0.00 C ATOM 100 C ASP A 8 1.331 -6.133 -4.714 1.00 0.00 C ATOM 101 O ASP A 8 1.428 -7.334 -4.900 1.00 0.00 O ATOM 102 CB ASP A 8 3.276 -4.627 -4.150 1.00 0.00 C ATOM 103 CG ASP A 8 2.939 -3.134 -4.077 1.00 0.00 C ATOM 104 OD1 ASP A 8 2.351 -2.721 -3.085 1.00 0.00 O ATOM 105 OD2 ASP A 8 3.277 -2.427 -5.008 1.00 0.00 O ATOM 0 H ASP A 8 3.393 -7.088 -3.170 1.00 0.00 H new ATOM 0 HA ASP A 8 1.413 -4.806 -3.052 1.00 0.00 H new ATOM 0 HB2 ASP A 8 4.184 -4.833 -3.582 1.00 0.00 H new ATOM 0 HB3 ASP A 8 3.474 -4.915 -5.183 1.00 0.00 H new ATOM 110 N GLU A 9 0.527 -5.390 -5.429 1.00 0.00 N ATOM 111 CA GLU A 9 -0.311 -5.990 -6.518 1.00 0.00 C ATOM 112 C GLU A 9 -1.079 -7.203 -5.970 1.00 0.00 C ATOM 113 O GLU A 9 -1.467 -8.095 -6.706 1.00 0.00 O ATOM 114 CB GLU A 9 0.673 -6.419 -7.616 1.00 0.00 C ATOM 115 CG GLU A 9 0.994 -5.222 -8.523 1.00 0.00 C ATOM 116 CD GLU A 9 0.653 -5.567 -9.972 1.00 0.00 C ATOM 117 OE1 GLU A 9 1.517 -6.080 -10.659 1.00 0.00 O ATOM 118 OE2 GLU A 9 -0.471 -5.314 -10.371 1.00 0.00 O ATOM 0 H GLU A 9 0.412 -4.384 -5.306 1.00 0.00 H new ATOM 0 HA GLU A 9 -1.048 -5.286 -6.905 1.00 0.00 H new ATOM 0 HB2 GLU A 9 1.589 -6.803 -7.167 1.00 0.00 H new ATOM 0 HB3 GLU A 9 0.244 -7.229 -8.206 1.00 0.00 H new ATOM 0 HG2 GLU A 9 0.425 -4.349 -8.204 1.00 0.00 H new ATOM 0 HG3 GLU A 9 2.049 -4.963 -8.440 1.00 0.00 H new ATOM 125 N LYS A 10 -1.288 -7.238 -4.677 1.00 0.00 N ATOM 126 CA LYS A 10 -2.014 -8.373 -4.051 1.00 0.00 C ATOM 127 C LYS A 10 -3.257 -7.824 -3.358 1.00 0.00 C ATOM 128 O LYS A 10 -3.205 -6.766 -2.748 1.00 0.00 O ATOM 129 CB LYS A 10 -1.028 -8.956 -3.026 1.00 0.00 C ATOM 130 CG LYS A 10 -1.578 -10.257 -2.424 1.00 0.00 C ATOM 131 CD LYS A 10 -1.832 -10.067 -0.922 1.00 0.00 C ATOM 132 CE LYS A 10 -2.977 -10.990 -0.460 1.00 0.00 C ATOM 133 NZ LYS A 10 -2.365 -12.341 -0.325 1.00 0.00 N ATOM 0 H LYS A 10 -0.980 -6.516 -4.025 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.335 -9.132 -4.764 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -0.068 -9.149 -3.506 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -0.848 -8.230 -2.233 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -2.504 -10.538 -2.926 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -0.870 -11.070 -2.583 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -0.925 -10.290 -0.360 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -2.087 -9.027 -0.716 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -3.396 -10.652 0.488 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -3.792 -10.998 -1.184 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -2.975 -13.046 -0.786 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -1.428 -12.345 -0.777 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -2.264 -12.577 0.683 1.00 0.00 H new ATOM 162 N CYS A 12 -5.943 -6.886 -0.766 1.00 0.00 N ATOM 163 CA CYS A 12 -5.883 -6.663 0.712 1.00 0.00 C ATOM 164 C CYS A 12 -7.046 -5.747 1.112 1.00 0.00 C ATOM 165 O CYS A 12 -7.932 -5.497 0.319 1.00 0.00 O ATOM 166 CB CYS A 12 -4.533 -5.983 0.977 1.00 0.00 C ATOM 167 SG CYS A 12 -4.347 -4.553 -0.129 1.00 0.00 S ATOM 0 HA CYS A 12 -5.967 -7.586 1.286 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -4.473 -5.662 2.017 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -3.720 -6.690 0.815 1.00 0.00 H new ATOM 172 N GLU A 13 -7.075 -5.246 2.321 1.00 0.00 N ATOM 173 CA GLU A 13 -8.213 -4.361 2.719 1.00 0.00 C ATOM 174 C GLU A 13 -7.717 -2.990 3.213 1.00 0.00 C ATOM 175 O GLU A 13 -7.654 -2.047 2.455 1.00 0.00 O ATOM 176 CB GLU A 13 -8.934 -5.134 3.830 1.00 0.00 C ATOM 177 CG GLU A 13 -9.594 -6.388 3.241 1.00 0.00 C ATOM 178 CD GLU A 13 -8.855 -7.651 3.694 1.00 0.00 C ATOM 179 OE1 GLU A 13 -7.634 -7.657 3.671 1.00 0.00 O ATOM 180 OE2 GLU A 13 -9.527 -8.601 4.052 1.00 0.00 O ATOM 0 H GLU A 13 -6.371 -5.408 3.041 1.00 0.00 H new ATOM 0 HA GLU A 13 -8.873 -4.140 1.880 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -8.226 -5.416 4.609 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -9.687 -4.500 4.298 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -10.637 -6.438 3.555 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -9.591 -6.330 2.153 1.00 0.00 H new ATOM 187 N TYR A 14 -7.381 -2.868 4.475 1.00 0.00 N ATOM 188 CA TYR A 14 -6.915 -1.546 5.003 1.00 0.00 C ATOM 189 C TYR A 14 -5.610 -1.120 4.328 1.00 0.00 C ATOM 190 O TYR A 14 -4.794 -1.941 3.949 1.00 0.00 O ATOM 191 CB TYR A 14 -6.718 -1.753 6.511 1.00 0.00 C ATOM 192 CG TYR A 14 -8.013 -1.433 7.225 1.00 0.00 C ATOM 193 CD1 TYR A 14 -8.979 -2.429 7.406 1.00 0.00 C ATOM 194 CD2 TYR A 14 -8.248 -0.134 7.699 1.00 0.00 C ATOM 195 CE1 TYR A 14 -10.181 -2.128 8.062 1.00 0.00 C ATOM 196 CE2 TYR A 14 -9.447 0.168 8.350 1.00 0.00 C ATOM 197 CZ TYR A 14 -10.417 -0.829 8.532 1.00 0.00 C ATOM 198 OH TYR A 14 -11.602 -0.527 9.175 1.00 0.00 O ATOM 0 H TYR A 14 -7.409 -3.623 5.160 1.00 0.00 H new ATOM 0 HA TYR A 14 -7.635 -0.753 4.800 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -6.420 -2.782 6.714 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -5.917 -1.111 6.878 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -8.799 -3.429 7.041 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -7.501 0.634 7.561 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -10.925 -2.897 8.205 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -9.627 1.169 8.713 1.00 0.00 H new ATOM 0 HH TYR A 14 -11.601 0.417 9.436 1.00 0.00 H new ATOM 208 N HIS A 15 -5.412 0.162 4.166 1.00 0.00 N ATOM 209 CA HIS A 15 -4.164 0.652 3.506 1.00 0.00 C ATOM 210 C HIS A 15 -2.959 0.498 4.447 1.00 0.00 C ATOM 211 O HIS A 15 -1.849 0.263 4.009 1.00 0.00 O ATOM 212 CB HIS A 15 -4.408 2.142 3.191 1.00 0.00 C ATOM 213 CG HIS A 15 -5.612 2.311 2.295 1.00 0.00 C ATOM 214 ND1 HIS A 15 -6.893 2.431 2.804 1.00 0.00 N ATOM 215 CD2 HIS A 15 -5.750 2.404 0.925 1.00 0.00 C ATOM 216 CE1 HIS A 15 -7.730 2.577 1.768 1.00 0.00 C ATOM 217 NE2 HIS A 15 -7.089 2.572 0.601 1.00 0.00 N ATOM 0 H HIS A 15 -6.060 0.892 4.462 1.00 0.00 H new ATOM 0 HA HIS A 15 -3.942 0.081 2.604 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -4.559 2.694 4.118 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -3.527 2.565 2.708 1.00 0.00 H new ATOM 0 HD1 HIS A 15 -7.153 2.412 3.790 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -4.939 2.354 0.213 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -8.800 2.686 1.868 1.00 0.00 H new ATOM 225 N ALA A 16 -3.169 0.651 5.730 1.00 0.00 N ATOM 226 CA ALA A 16 -2.038 0.548 6.717 1.00 0.00 C ATOM 227 C ALA A 16 -1.359 -0.833 6.698 1.00 0.00 C ATOM 228 O ALA A 16 -0.161 -0.932 6.906 1.00 0.00 O ATOM 229 CB ALA A 16 -2.684 0.805 8.081 1.00 0.00 C ATOM 0 H ALA A 16 -4.081 0.845 6.144 1.00 0.00 H new ATOM 0 HA ALA A 16 -1.249 1.260 6.477 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -1.924 0.748 8.860 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -3.137 1.796 8.088 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -3.452 0.054 8.267 1.00 0.00 H new ATOM 235 N ASP A 17 -2.094 -1.897 6.457 1.00 0.00 N ATOM 236 CA ASP A 17 -1.465 -3.260 6.438 1.00 0.00 C ATOM 237 C ASP A 17 -0.738 -3.487 5.107 1.00 0.00 C ATOM 238 O ASP A 17 -1.024 -4.411 4.373 1.00 0.00 O ATOM 239 CB ASP A 17 -2.621 -4.254 6.614 1.00 0.00 C ATOM 240 CG ASP A 17 -2.115 -5.508 7.331 1.00 0.00 C ATOM 241 OD1 ASP A 17 -1.210 -6.143 6.817 1.00 0.00 O ATOM 242 OD2 ASP A 17 -2.637 -5.812 8.390 1.00 0.00 O ATOM 0 H ASP A 17 -3.097 -1.881 6.274 1.00 0.00 H new ATOM 0 HA ASP A 17 -0.722 -3.379 7.226 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -3.425 -3.794 7.188 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -3.036 -4.521 5.642 1.00 0.00 H new ATOM 247 N CYS A 18 0.195 -2.631 4.791 1.00 0.00 N ATOM 248 CA CYS A 18 0.966 -2.757 3.512 1.00 0.00 C ATOM 249 C CYS A 18 2.068 -1.695 3.480 1.00 0.00 C ATOM 250 O CYS A 18 2.235 -0.940 4.415 1.00 0.00 O ATOM 251 CB CYS A 18 -0.067 -2.513 2.401 1.00 0.00 C ATOM 252 SG CYS A 18 -0.100 -3.942 1.286 1.00 0.00 S ATOM 0 H CYS A 18 0.463 -1.836 5.371 1.00 0.00 H new ATOM 0 HA CYS A 18 1.450 -3.727 3.399 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.054 -2.354 2.835 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.186 -1.610 1.846 1.00 0.00 H new ATOM 257 N CYS A 19 2.834 -1.627 2.423 1.00 0.00 N ATOM 258 CA CYS A 19 3.928 -0.601 2.374 1.00 0.00 C ATOM 259 C CYS A 19 3.474 0.671 1.650 1.00 0.00 C ATOM 260 O CYS A 19 4.062 1.714 1.827 1.00 0.00 O ATOM 261 CB CYS A 19 5.088 -1.253 1.623 1.00 0.00 C ATOM 262 SG CYS A 19 6.443 -1.607 2.779 1.00 0.00 S ATOM 0 H CYS A 19 2.755 -2.226 1.601 1.00 0.00 H new ATOM 0 HA CYS A 19 4.216 -0.298 3.381 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.753 -2.174 1.147 1.00 0.00 H new ATOM 0 HB3 CYS A 19 5.437 -0.592 0.829 1.00 0.00 H new ATOM 0 HG CYS A 19 7.427 -2.164 2.137 1.00 0.00 H new ATOM 267 N ASN A 20 2.448 0.601 0.837 1.00 0.00 N ATOM 268 CA ASN A 20 1.990 1.829 0.113 1.00 0.00 C ATOM 269 C ASN A 20 0.499 2.047 0.365 1.00 0.00 C ATOM 270 O ASN A 20 0.131 2.870 1.176 1.00 0.00 O ATOM 271 CB ASN A 20 2.279 1.593 -1.390 1.00 0.00 C ATOM 272 CG ASN A 20 3.485 0.668 -1.553 1.00 0.00 C ATOM 273 OD1 ASN A 20 4.607 1.118 -1.598 1.00 0.00 O ATOM 274 ND2 ASN A 20 3.296 -0.613 -1.628 1.00 0.00 N ATOM 0 H ASN A 20 1.912 -0.245 0.644 1.00 0.00 H new ATOM 0 HA ASN A 20 2.510 2.722 0.460 1.00 0.00 H new ATOM 0 HB2 ASN A 20 1.406 1.153 -1.872 1.00 0.00 H new ATOM 0 HB3 ASN A 20 2.471 2.545 -1.885 1.00 0.00 H new ATOM 0 HD21 ASN A 20 4.094 -1.241 -1.725 1.00 0.00 H new ATOM 0 HD22 ASN A 20 2.350 -0.992 -1.590 1.00 0.00 H new ATOM 281 N CYS A 21 -0.367 1.333 -0.311 1.00 0.00 N ATOM 282 CA CYS A 21 -1.829 1.556 -0.073 1.00 0.00 C ATOM 283 C CYS A 21 -2.692 0.401 -0.585 1.00 0.00 C ATOM 284 O CYS A 21 -2.397 -0.218 -1.593 1.00 0.00 O ATOM 285 CB CYS A 21 -2.157 2.842 -0.834 1.00 0.00 C ATOM 286 SG CYS A 21 -3.112 3.955 0.232 1.00 0.00 S ATOM 0 H CYS A 21 -0.134 0.620 -1.003 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.042 1.624 0.994 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.237 3.331 -1.155 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.725 2.609 -1.734 1.00 0.00 H new ATOM 0 HG CYS A 21 -3.388 5.047 -0.417 1.00 0.00 H new ATOM 291 N CYS A 22 -3.788 0.142 0.080 1.00 0.00 N ATOM 292 CA CYS A 22 -4.736 -0.933 -0.372 1.00 0.00 C ATOM 293 C CYS A 22 -5.998 -0.242 -0.890 1.00 0.00 C ATOM 294 O CYS A 22 -6.925 -0.010 -0.150 1.00 0.00 O ATOM 295 CB CYS A 22 -5.041 -1.780 0.873 1.00 0.00 C ATOM 296 SG CYS A 22 -3.756 -3.044 1.078 1.00 0.00 S ATOM 0 H CYS A 22 -4.074 0.633 0.927 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.333 -1.564 -1.164 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -5.084 -1.144 1.757 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -6.018 -2.253 0.773 1.00 0.00 H new ATOM 301 N LEU A 23 -6.025 0.127 -2.143 1.00 0.00 N ATOM 302 CA LEU A 23 -7.208 0.862 -2.680 1.00 0.00 C ATOM 303 C LEU A 23 -8.400 -0.075 -2.896 1.00 0.00 C ATOM 304 O LEU A 23 -9.006 -0.535 -1.949 1.00 0.00 O ATOM 305 CB LEU A 23 -6.707 1.489 -3.982 1.00 0.00 C ATOM 306 CG LEU A 23 -6.056 2.850 -3.686 1.00 0.00 C ATOM 307 CD1 LEU A 23 -4.687 2.641 -3.033 1.00 0.00 C ATOM 308 CD2 LEU A 23 -5.879 3.629 -4.994 1.00 0.00 C ATOM 0 H LEU A 23 -5.280 -0.048 -2.817 1.00 0.00 H new ATOM 0 HA LEU A 23 -7.581 1.619 -1.990 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -5.986 0.827 -4.462 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -7.536 1.616 -4.678 1.00 0.00 H new ATOM 0 HG LEU A 23 -6.698 3.412 -3.008 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -4.231 3.609 -2.826 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -4.809 2.090 -2.100 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -4.045 2.074 -3.707 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -5.417 4.594 -4.783 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -5.241 3.062 -5.672 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -6.852 3.786 -5.458 1.00 0.00 H new ATOM 320 N SER A 24 -8.753 -0.357 -4.118 1.00 0.00 N ATOM 321 CA SER A 24 -9.921 -1.261 -4.386 1.00 0.00 C ATOM 322 C SER A 24 -9.610 -2.705 -3.951 1.00 0.00 C ATOM 323 O SER A 24 -9.699 -3.632 -4.731 1.00 0.00 O ATOM 324 CB SER A 24 -10.146 -1.193 -5.903 1.00 0.00 C ATOM 325 OG SER A 24 -11.082 -0.164 -6.190 1.00 0.00 O ATOM 0 H SER A 24 -8.284 -0.002 -4.951 1.00 0.00 H new ATOM 0 HA SER A 24 -10.804 -0.952 -3.827 1.00 0.00 H new ATOM 0 HB2 SER A 24 -9.203 -0.997 -6.414 1.00 0.00 H new ATOM 0 HB3 SER A 24 -10.515 -2.150 -6.271 1.00 0.00 H new ATOM 0 HG SER A 24 -11.228 -0.115 -7.158 1.00 0.00 H new ATOM 331 N GLY A 25 -9.255 -2.884 -2.708 1.00 0.00 N ATOM 332 CA GLY A 25 -8.938 -4.245 -2.193 1.00 0.00 C ATOM 333 C GLY A 25 -7.597 -4.744 -2.750 1.00 0.00 C ATOM 334 O GLY A 25 -7.360 -5.928 -2.780 1.00 0.00 O ATOM 0 H GLY A 25 -9.170 -2.136 -2.020 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -8.899 -4.226 -1.104 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -9.732 -4.938 -2.472 1.00 0.00 H new ATOM 338 N ILE A 26 -6.716 -3.865 -3.179 1.00 0.00 N ATOM 339 CA ILE A 26 -5.388 -4.330 -3.725 1.00 0.00 C ATOM 340 C ILE A 26 -4.259 -3.459 -3.172 1.00 0.00 C ATOM 341 O ILE A 26 -4.414 -2.261 -3.016 1.00 0.00 O ATOM 342 CB ILE A 26 -5.444 -4.150 -5.256 1.00 0.00 C ATOM 343 CG1 ILE A 26 -6.866 -4.375 -5.781 1.00 0.00 C ATOM 344 CG2 ILE A 26 -4.489 -5.143 -5.927 1.00 0.00 C ATOM 345 CD1 ILE A 26 -7.230 -5.864 -5.722 1.00 0.00 C ATOM 0 H ILE A 26 -6.854 -2.854 -3.176 1.00 0.00 H new ATOM 0 HA ILE A 26 -5.202 -5.367 -3.444 1.00 0.00 H new ATOM 0 HB ILE A 26 -5.143 -3.129 -5.493 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -7.575 -3.797 -5.188 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -6.942 -4.016 -6.807 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -4.531 -5.014 -7.009 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -3.472 -4.962 -5.579 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -4.784 -6.161 -5.672 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -8.243 -6.006 -6.098 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -6.532 -6.434 -6.335 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -7.174 -6.212 -4.690 1.00 0.00 H new ATOM 357 N CYS A 27 -3.109 -4.031 -2.902 1.00 0.00 N ATOM 358 CA CYS A 27 -1.981 -3.195 -2.390 1.00 0.00 C ATOM 359 C CYS A 27 -1.213 -2.587 -3.562 1.00 0.00 C ATOM 360 O CYS A 27 -0.499 -3.270 -4.272 1.00 0.00 O ATOM 361 CB CYS A 27 -1.070 -4.129 -1.586 1.00 0.00 C ATOM 362 SG CYS A 27 0.048 -3.133 -0.560 1.00 0.00 S ATOM 0 H CYS A 27 -2.906 -5.025 -3.012 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.345 -2.377 -1.769 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.669 -4.789 -0.958 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.495 -4.765 -2.260 1.00 0.00 H new ATOM 367 N ALA A 28 -1.363 -1.304 -3.765 1.00 0.00 N ATOM 368 CA ALA A 28 -0.649 -0.606 -4.881 1.00 0.00 C ATOM 369 C ALA A 28 -0.556 0.903 -4.591 1.00 0.00 C ATOM 370 O ALA A 28 -1.269 1.415 -3.742 1.00 0.00 O ATOM 371 CB ALA A 28 -1.502 -0.860 -6.125 1.00 0.00 C ATOM 0 H ALA A 28 -1.958 -0.700 -3.198 1.00 0.00 H new ATOM 0 HA ALA A 28 0.371 -0.970 -5.007 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -1.041 -0.378 -6.987 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -1.573 -1.933 -6.305 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -2.501 -0.451 -5.971 1.00 0.00 H new