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= -4.6! C(o=-5.1!,f=-4.1!) USER MOD Set 1.2: A 21 CYS SG : rot -72:sc= 0.46 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 CYS SG : rot 180:sc= 0.0673 USER MOD Single : A 20 ASN :FLIP amide:sc= -2.98 F(o=-5.2!,f=-3) USER MOD Single : A 24 SER OG : rot 180:sc= 0.0662 USER MOD ----------------------------------------------------------------- ATOM 66 N LYS A 6 5.300 -5.987 3.367 1.00 0.00 N ATOM 67 CA LYS A 6 4.335 -7.113 3.199 1.00 0.00 C ATOM 68 C LYS A 6 4.315 -7.565 1.734 1.00 0.00 C ATOM 69 O LYS A 6 4.922 -8.559 1.381 1.00 0.00 O ATOM 70 CB LYS A 6 2.966 -6.564 3.628 1.00 0.00 C ATOM 71 CG LYS A 6 3.077 -5.942 5.024 1.00 0.00 C ATOM 72 CD LYS A 6 3.035 -7.046 6.087 1.00 0.00 C ATOM 73 CE LYS A 6 1.610 -7.172 6.650 1.00 0.00 C ATOM 74 NZ LYS A 6 1.485 -8.593 7.089 1.00 0.00 N ATOM 0 HA LYS A 6 4.609 -7.981 3.798 1.00 0.00 H new ATOM 0 HB2 LYS A 6 2.622 -5.817 2.912 1.00 0.00 H new ATOM 0 HB3 LYS A 6 2.227 -7.365 3.633 1.00 0.00 H new ATOM 0 HG2 LYS A 6 4.006 -5.378 5.108 1.00 0.00 H new ATOM 0 HG3 LYS A 6 2.261 -5.238 5.185 1.00 0.00 H new ATOM 0 HD2 LYS A 6 3.349 -7.995 5.652 1.00 0.00 H new ATOM 0 HD3 LYS A 6 3.735 -6.817 6.891 1.00 0.00 H new ATOM 0 HE2 LYS A 6 1.454 -6.487 7.484 1.00 0.00 H new ATOM 0 HE3 LYS A 6 0.865 -6.927 5.893 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 0.536 -8.752 7.485 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 1.630 -9.222 6.274 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 2.201 -8.796 7.815 1.00 0.00 H new ATOM 88 N ALA A 7 3.632 -6.845 0.882 1.00 0.00 N ATOM 89 CA ALA A 7 3.560 -7.224 -0.569 1.00 0.00 C ATOM 90 C ALA A 7 2.810 -6.145 -1.365 1.00 0.00 C ATOM 91 O ALA A 7 2.421 -5.113 -0.830 1.00 0.00 O ATOM 92 CB ALA A 7 2.795 -8.554 -0.608 1.00 0.00 C ATOM 0 H ALA A 7 3.114 -6.001 1.128 1.00 0.00 H new ATOM 0 HA ALA A 7 4.550 -7.317 -1.015 1.00 0.00 H new ATOM 0 HB1 ALA A 7 2.704 -8.892 -1.640 1.00 0.00 H new ATOM 0 HB2 ALA A 7 3.336 -9.302 -0.028 1.00 0.00 H new ATOM 0 HB3 ALA A 7 1.801 -8.414 -0.183 1.00 0.00 H new ATOM 98 N ASP A 8 2.605 -6.391 -2.629 1.00 0.00 N ATOM 99 CA ASP A 8 1.879 -5.425 -3.498 1.00 0.00 C ATOM 100 C ASP A 8 1.023 -6.192 -4.510 1.00 0.00 C ATOM 101 O ASP A 8 1.059 -7.406 -4.555 1.00 0.00 O ATOM 102 CB ASP A 8 2.960 -4.596 -4.198 1.00 0.00 C ATOM 103 CG ASP A 8 3.845 -5.503 -5.054 1.00 0.00 C ATOM 104 OD1 ASP A 8 4.740 -6.131 -4.501 1.00 0.00 O ATOM 105 OD2 ASP A 8 3.618 -5.560 -6.244 1.00 0.00 O ATOM 0 H ASP A 8 2.917 -7.238 -3.105 1.00 0.00 H new ATOM 0 HA ASP A 8 1.207 -4.780 -2.932 1.00 0.00 H new ATOM 0 HB2 ASP A 8 2.496 -3.833 -4.823 1.00 0.00 H new ATOM 0 HB3 ASP A 8 3.567 -4.076 -3.457 1.00 0.00 H new ATOM 110 N GLU A 9 0.227 -5.498 -5.288 1.00 0.00 N ATOM 111 CA GLU A 9 -0.672 -6.188 -6.275 1.00 0.00 C ATOM 112 C GLU A 9 -1.494 -7.276 -5.562 1.00 0.00 C ATOM 113 O GLU A 9 -1.930 -8.239 -6.159 1.00 0.00 O ATOM 114 CB GLU A 9 0.260 -6.802 -7.325 1.00 0.00 C ATOM 115 CG GLU A 9 0.190 -5.980 -8.615 1.00 0.00 C ATOM 116 CD GLU A 9 -1.111 -6.296 -9.347 1.00 0.00 C ATOM 117 OE1 GLU A 9 -1.126 -7.249 -10.101 1.00 0.00 O ATOM 118 OE2 GLU A 9 -2.073 -5.580 -9.138 1.00 0.00 O ATOM 0 H GLU A 9 0.159 -4.480 -5.284 1.00 0.00 H new ATOM 0 HA GLU A 9 -1.383 -5.502 -6.735 1.00 0.00 H new ATOM 0 HB2 GLU A 9 1.283 -6.823 -6.950 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -0.028 -7.834 -7.523 1.00 0.00 H new ATOM 0 HG2 GLU A 9 0.241 -4.916 -8.384 1.00 0.00 H new ATOM 0 HG3 GLU A 9 1.044 -6.210 -9.252 1.00 0.00 H new ATOM 125 N LYS A 10 -1.702 -7.123 -4.278 1.00 0.00 N ATOM 126 CA LYS A 10 -2.486 -8.127 -3.504 1.00 0.00 C ATOM 127 C LYS A 10 -3.809 -7.504 -3.066 1.00 0.00 C ATOM 128 O LYS A 10 -3.828 -6.397 -2.556 1.00 0.00 O ATOM 129 CB LYS A 10 -1.613 -8.453 -2.287 1.00 0.00 C ATOM 130 CG LYS A 10 -2.176 -9.682 -1.559 1.00 0.00 C ATOM 131 CD LYS A 10 -1.385 -9.917 -0.269 1.00 0.00 C ATOM 132 CE LYS A 10 -2.256 -9.555 0.945 1.00 0.00 C ATOM 133 NZ LYS A 10 -1.678 -10.330 2.083 1.00 0.00 N ATOM 0 H LYS A 10 -1.357 -6.335 -3.729 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.721 -9.021 -4.082 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -0.588 -8.644 -2.604 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -1.583 -7.599 -1.610 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.231 -9.531 -1.329 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.113 -10.560 -2.202 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -1.073 -10.959 -0.207 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -0.478 -9.312 -0.272 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -2.229 -8.484 1.144 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -3.299 -9.822 0.776 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -2.221 -10.134 2.948 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -1.723 -11.347 1.869 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -0.687 -10.050 2.226 1.00 0.00 H new ATOM 162 N CYS A 12 -6.751 -6.489 -0.875 1.00 0.00 N ATOM 163 CA CYS A 12 -6.913 -6.313 0.599 1.00 0.00 C ATOM 164 C CYS A 12 -7.852 -5.127 0.866 1.00 0.00 C ATOM 165 O CYS A 12 -8.068 -4.302 -0.001 1.00 0.00 O ATOM 166 CB CYS A 12 -5.496 -6.042 1.132 1.00 0.00 C ATOM 167 SG CYS A 12 -5.355 -4.333 1.706 1.00 0.00 S ATOM 0 HA CYS A 12 -7.351 -7.183 1.088 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -5.271 -6.727 1.950 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -4.763 -6.231 0.347 1.00 0.00 H new ATOM 172 N GLU A 13 -8.418 -5.046 2.042 1.00 0.00 N ATOM 173 CA GLU A 13 -9.357 -3.918 2.349 1.00 0.00 C ATOM 174 C GLU A 13 -8.641 -2.794 3.120 1.00 0.00 C ATOM 175 O GLU A 13 -8.883 -1.623 2.889 1.00 0.00 O ATOM 176 CB GLU A 13 -10.475 -4.525 3.213 1.00 0.00 C ATOM 177 CG GLU A 13 -10.838 -5.938 2.726 1.00 0.00 C ATOM 178 CD GLU A 13 -10.245 -6.975 3.679 1.00 0.00 C ATOM 179 OE1 GLU A 13 -9.097 -7.345 3.490 1.00 0.00 O ATOM 180 OE2 GLU A 13 -10.947 -7.381 4.585 1.00 0.00 O ATOM 0 H GLU A 13 -8.273 -5.709 2.804 1.00 0.00 H new ATOM 0 HA GLU A 13 -9.746 -3.473 1.433 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -10.154 -4.566 4.254 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -11.357 -3.885 3.176 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -11.921 -6.050 2.678 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -10.456 -6.096 1.717 1.00 0.00 H new ATOM 187 N TYR A 14 -7.776 -3.134 4.041 1.00 0.00 N ATOM 188 CA TYR A 14 -7.063 -2.079 4.828 1.00 0.00 C ATOM 189 C TYR A 14 -6.008 -1.385 3.955 1.00 0.00 C ATOM 190 O TYR A 14 -5.063 -2.002 3.495 1.00 0.00 O ATOM 191 CB TYR A 14 -6.404 -2.824 5.996 1.00 0.00 C ATOM 192 CG TYR A 14 -7.452 -3.193 7.024 1.00 0.00 C ATOM 193 CD1 TYR A 14 -8.154 -4.399 6.907 1.00 0.00 C ATOM 194 CD2 TYR A 14 -7.725 -2.328 8.090 1.00 0.00 C ATOM 195 CE1 TYR A 14 -9.129 -4.737 7.852 1.00 0.00 C ATOM 196 CE2 TYR A 14 -8.700 -2.666 9.035 1.00 0.00 C ATOM 197 CZ TYR A 14 -9.402 -3.870 8.917 1.00 0.00 C ATOM 198 OH TYR A 14 -10.365 -4.204 9.845 1.00 0.00 O ATOM 0 H TYR A 14 -7.532 -4.094 4.283 1.00 0.00 H new ATOM 0 HA TYR A 14 -7.739 -1.300 5.180 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -5.906 -3.723 5.632 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -5.638 -2.198 6.453 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -7.943 -5.069 6.087 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -7.183 -1.399 8.183 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -9.671 -5.667 7.760 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -8.911 -1.997 9.856 1.00 0.00 H new ATOM 0 HH TYR A 14 -10.430 -3.495 10.519 1.00 0.00 H new ATOM 208 N HIS A 15 -6.162 -0.102 3.719 1.00 0.00 N ATOM 209 CA HIS A 15 -5.172 0.636 2.870 1.00 0.00 C ATOM 210 C HIS A 15 -3.738 0.424 3.378 1.00 0.00 C ATOM 211 O HIS A 15 -2.803 0.420 2.599 1.00 0.00 O ATOM 212 CB HIS A 15 -5.552 2.125 2.959 1.00 0.00 C ATOM 213 CG HIS A 15 -6.513 2.462 1.858 1.00 0.00 C ATOM 214 ND1 HIS A 15 -6.326 2.969 0.591 1.00 0.00 N flip ATOM 215 CD2 HIS A 15 -7.875 2.269 1.991 1.00 0.00 C flip ATOM 216 CE1 HIS A 15 -7.555 3.092 -0.045 1.00 0.00 C flip ATOM 217 NE2 HIS A 15 -8.452 2.654 0.840 1.00 0.00 N flip ATOM 0 H HIS A 15 -6.930 0.465 4.078 1.00 0.00 H new ATOM 0 HA HIS A 15 -5.200 0.274 1.842 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -6.003 2.339 3.928 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -4.659 2.745 2.879 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -8.383 1.880 2.861 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -7.744 3.463 -1.042 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -9.456 2.616 0.664 1.00 0.00 H new ATOM 225 N ALA A 16 -3.547 0.252 4.665 1.00 0.00 N ATOM 226 CA ALA A 16 -2.160 0.061 5.197 1.00 0.00 C ATOM 227 C ALA A 16 -1.776 -1.429 5.301 1.00 0.00 C ATOM 228 O ALA A 16 -0.872 -1.779 6.043 1.00 0.00 O ATOM 229 CB ALA A 16 -2.188 0.706 6.583 1.00 0.00 C ATOM 0 H ALA A 16 -4.287 0.236 5.366 1.00 0.00 H new ATOM 0 HA ALA A 16 -1.417 0.506 4.536 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -1.207 0.612 7.048 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -2.445 1.761 6.488 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -2.933 0.206 7.202 1.00 0.00 H new ATOM 235 N ASP A 17 -2.431 -2.310 4.573 1.00 0.00 N ATOM 236 CA ASP A 17 -2.061 -3.760 4.653 1.00 0.00 C ATOM 237 C ASP A 17 -0.584 -3.952 4.259 1.00 0.00 C ATOM 238 O ASP A 17 0.111 -4.802 4.789 1.00 0.00 O ATOM 239 CB ASP A 17 -2.973 -4.482 3.657 1.00 0.00 C ATOM 240 CG ASP A 17 -2.730 -5.992 3.756 1.00 0.00 C ATOM 241 OD1 ASP A 17 -2.957 -6.542 4.821 1.00 0.00 O ATOM 242 OD2 ASP A 17 -2.318 -6.572 2.766 1.00 0.00 O ATOM 0 H ASP A 17 -3.196 -2.089 3.935 1.00 0.00 H new ATOM 0 HA ASP A 17 -2.183 -4.151 5.663 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -4.017 -4.255 3.871 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -2.772 -4.135 2.644 1.00 0.00 H new ATOM 247 N CYS A 18 -0.106 -3.164 3.335 1.00 0.00 N ATOM 248 CA CYS A 18 1.320 -3.284 2.901 1.00 0.00 C ATOM 249 C CYS A 18 2.041 -1.949 3.139 1.00 0.00 C ATOM 250 O CYS A 18 1.672 -1.188 4.008 1.00 0.00 O ATOM 251 CB CYS A 18 1.254 -3.613 1.405 1.00 0.00 C ATOM 252 SG CYS A 18 -0.069 -4.811 1.094 1.00 0.00 S ATOM 0 H CYS A 18 -0.642 -2.439 2.859 1.00 0.00 H new ATOM 0 HA CYS A 18 1.868 -4.048 3.453 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.075 -2.704 0.831 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.209 -4.018 1.070 1.00 0.00 H new ATOM 257 N CYS A 19 3.060 -1.654 2.374 1.00 0.00 N ATOM 258 CA CYS A 19 3.784 -0.355 2.568 1.00 0.00 C ATOM 259 C CYS A 19 3.179 0.728 1.663 1.00 0.00 C ATOM 260 O CYS A 19 3.322 1.907 1.910 1.00 0.00 O ATOM 261 CB CYS A 19 5.248 -0.628 2.195 1.00 0.00 C ATOM 262 SG CYS A 19 5.658 -2.369 2.514 1.00 0.00 S ATOM 0 H CYS A 19 3.422 -2.248 1.629 1.00 0.00 H new ATOM 0 HA CYS A 19 3.702 0.006 3.593 1.00 0.00 H new ATOM 0 HB2 CYS A 19 5.413 -0.394 1.143 1.00 0.00 H new ATOM 0 HB3 CYS A 19 5.906 0.021 2.773 1.00 0.00 H new ATOM 0 HG CYS A 19 6.898 -2.589 2.193 1.00 0.00 H new ATOM 267 N ASN A 20 2.491 0.329 0.621 1.00 0.00 N ATOM 268 CA ASN A 20 1.844 1.326 -0.302 1.00 0.00 C ATOM 269 C ASN A 20 0.412 1.618 0.185 1.00 0.00 C ATOM 270 O ASN A 20 0.166 1.644 1.371 1.00 0.00 O ATOM 271 CB ASN A 20 1.848 0.673 -1.699 1.00 0.00 C ATOM 272 CG ASN A 20 1.178 -0.719 -1.702 1.00 0.00 C ATOM 273 OD1 ASN A 20 0.472 -1.148 -0.685 1.00 0.00 O flip ATOM 274 ND2 ASN A 20 1.310 -1.442 -2.660 1.00 0.00 N flip ATOM 0 H ASN A 20 2.347 -0.648 0.365 1.00 0.00 H new ATOM 0 HA ASN A 20 2.372 2.279 -0.327 1.00 0.00 H new ATOM 0 HB2 ASN A 20 1.329 1.324 -2.403 1.00 0.00 H new ATOM 0 HB3 ASN A 20 2.876 0.579 -2.050 1.00 0.00 H new ATOM 0 HD21 ASN A 20 1.855 -1.130 -3.463 1.00 0.00 H new ATOM 0 HD22 ASN A 20 0.876 -2.365 -2.666 1.00 0.00 H new ATOM 281 N CYS A 21 -0.536 1.810 -0.697 1.00 0.00 N ATOM 282 CA CYS A 21 -1.931 2.078 -0.235 1.00 0.00 C ATOM 283 C CYS A 21 -2.913 1.066 -0.849 1.00 0.00 C ATOM 284 O CYS A 21 -3.014 0.944 -2.055 1.00 0.00 O ATOM 285 CB CYS A 21 -2.250 3.498 -0.722 1.00 0.00 C ATOM 286 SG CYS A 21 -3.147 4.396 0.573 1.00 0.00 S ATOM 0 H CYS A 21 -0.406 1.793 -1.709 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.023 1.985 0.847 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.328 4.024 -0.972 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.849 3.456 -1.631 1.00 0.00 H new ATOM 0 HG CYS A 21 -4.360 3.935 0.660 1.00 0.00 H new ATOM 291 N CYS A 22 -3.656 0.356 -0.033 1.00 0.00 N ATOM 292 CA CYS A 22 -4.652 -0.622 -0.577 1.00 0.00 C ATOM 293 C CYS A 22 -5.884 0.151 -1.034 1.00 0.00 C ATOM 294 O CYS A 22 -6.748 0.459 -0.248 1.00 0.00 O ATOM 295 CB CYS A 22 -5.016 -1.557 0.587 1.00 0.00 C ATOM 296 SG CYS A 22 -4.882 -3.279 0.052 1.00 0.00 S ATOM 0 H CYS A 22 -3.616 0.411 0.985 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.261 -1.189 -1.422 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -4.352 -1.376 1.432 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -6.030 -1.350 0.928 1.00 0.00 H new ATOM 301 N LEU A 23 -5.953 0.490 -2.292 1.00 0.00 N ATOM 302 CA LEU A 23 -7.121 1.286 -2.792 1.00 0.00 C ATOM 303 C LEU A 23 -8.382 0.415 -2.876 1.00 0.00 C ATOM 304 O LEU A 23 -8.596 -0.413 -2.018 1.00 0.00 O ATOM 305 CB LEU A 23 -6.658 1.798 -4.156 1.00 0.00 C ATOM 306 CG LEU A 23 -6.404 3.309 -4.076 1.00 0.00 C ATOM 307 CD1 LEU A 23 -5.348 3.598 -3.001 1.00 0.00 C ATOM 308 CD2 LEU A 23 -5.883 3.803 -5.423 1.00 0.00 C ATOM 0 H LEU A 23 -5.255 0.253 -2.997 1.00 0.00 H new ATOM 0 HA LEU A 23 -7.401 2.107 -2.132 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -5.748 1.281 -4.461 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -7.414 1.585 -4.912 1.00 0.00 H new ATOM 0 HG LEU A 23 -7.334 3.818 -3.824 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -5.169 4.672 -2.946 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -5.704 3.240 -2.035 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -4.419 3.088 -3.257 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -5.701 4.876 -5.371 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -4.953 3.288 -5.664 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -6.623 3.597 -6.197 1.00 0.00 H new ATOM 320 N SER A 24 -9.233 0.623 -3.874 1.00 0.00 N ATOM 321 CA SER A 24 -10.506 -0.169 -4.008 1.00 0.00 C ATOM 322 C SER A 24 -10.436 -1.502 -3.253 1.00 0.00 C ATOM 323 O SER A 24 -11.274 -1.802 -2.426 1.00 0.00 O ATOM 324 CB SER A 24 -10.675 -0.410 -5.513 1.00 0.00 C ATOM 325 OG SER A 24 -10.347 0.784 -6.230 1.00 0.00 O ATOM 0 H SER A 24 -9.091 1.318 -4.607 1.00 0.00 H new ATOM 0 HA SER A 24 -11.349 0.371 -3.576 1.00 0.00 H new ATOM 0 HB2 SER A 24 -10.031 -1.228 -5.835 1.00 0.00 H new ATOM 0 HB3 SER A 24 -11.701 -0.707 -5.731 1.00 0.00 H new ATOM 0 HG SER A 24 -10.454 0.628 -7.192 1.00 0.00 H new ATOM 331 N GLY A 25 -9.430 -2.282 -3.521 1.00 0.00 N ATOM 332 CA GLY A 25 -9.269 -3.590 -2.807 1.00 0.00 C ATOM 333 C GLY A 25 -7.945 -4.248 -3.223 1.00 0.00 C ATOM 334 O GLY A 25 -7.856 -5.453 -3.309 1.00 0.00 O ATOM 0 H GLY A 25 -8.704 -2.074 -4.207 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -9.284 -3.431 -1.729 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -10.104 -4.250 -3.044 1.00 0.00 H new ATOM 338 N ILE A 26 -6.912 -3.469 -3.485 1.00 0.00 N ATOM 339 CA ILE A 26 -5.596 -4.062 -3.895 1.00 0.00 C ATOM 340 C ILE A 26 -4.448 -3.246 -3.290 1.00 0.00 C ATOM 341 O ILE A 26 -4.538 -2.038 -3.165 1.00 0.00 O ATOM 342 CB ILE A 26 -5.522 -3.971 -5.436 1.00 0.00 C ATOM 343 CG1 ILE A 26 -6.923 -4.021 -6.066 1.00 0.00 C ATOM 344 CG2 ILE A 26 -4.673 -5.130 -5.970 1.00 0.00 C ATOM 345 CD1 ILE A 26 -7.429 -5.467 -6.120 1.00 0.00 C ATOM 0 H ILE A 26 -6.927 -2.451 -3.432 1.00 0.00 H new ATOM 0 HA ILE A 26 -5.512 -5.093 -3.551 1.00 0.00 H new ATOM 0 HB ILE A 26 -5.066 -3.018 -5.705 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -7.613 -3.408 -5.485 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -6.893 -3.601 -7.071 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -4.618 -5.070 -7.057 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -3.668 -5.068 -5.552 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -5.128 -6.077 -5.682 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -8.422 -5.488 -6.568 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -6.747 -6.069 -6.720 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -7.478 -5.873 -5.110 1.00 0.00 H new ATOM 357 N CYS A 27 -3.364 -3.887 -2.935 1.00 0.00 N ATOM 358 CA CYS A 27 -2.212 -3.138 -2.359 1.00 0.00 C ATOM 359 C CYS A 27 -1.330 -2.610 -3.493 1.00 0.00 C ATOM 360 O CYS A 27 -0.539 -3.339 -4.052 1.00 0.00 O ATOM 361 CB CYS A 27 -1.452 -4.170 -1.515 1.00 0.00 C ATOM 362 SG CYS A 27 -1.536 -3.717 0.241 1.00 0.00 S ATOM 0 H CYS A 27 -3.229 -4.894 -3.020 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.520 -2.280 -1.762 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.880 -5.161 -1.664 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.412 -4.221 -1.837 1.00 0.00 H new ATOM 367 N ALA A 28 -1.466 -1.355 -3.847 1.00 0.00 N ATOM 368 CA ALA A 28 -0.632 -0.800 -4.960 1.00 0.00 C ATOM 369 C ALA A 28 -0.128 0.615 -4.628 1.00 0.00 C ATOM 370 O ALA A 28 -0.571 1.223 -3.663 1.00 0.00 O ATOM 371 CB ALA A 28 -1.565 -0.765 -6.177 1.00 0.00 C ATOM 0 H ALA A 28 -2.114 -0.695 -3.417 1.00 0.00 H new ATOM 0 HA ALA A 28 0.256 -1.407 -5.136 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -1.026 -0.369 -7.037 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -1.911 -1.774 -6.399 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -2.422 -0.127 -5.960 1.00 0.00 H new