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= -3.79 X(o=-4.2,f=-4.1!) USER MOD Set 1.2: A 21 CYS SG : rot 180:sc= -0.447 USER MOD Single : A 6 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0096) USER MOD Single : A 10 LYS NZ :NH3+ -118:sc= 0 (180deg=-0.0787) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 CYS SG : rot 180:sc= 0.0396 USER MOD Single : A 20 ASN : amide:sc= 0.034 K(o=0.034,f=-9.2!) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 66 N LYS A 6 4.909 -5.966 3.677 1.00 0.00 N ATOM 67 CA LYS A 6 3.918 -7.053 3.411 1.00 0.00 C ATOM 68 C LYS A 6 3.935 -7.426 1.925 1.00 0.00 C ATOM 69 O LYS A 6 4.495 -8.440 1.543 1.00 0.00 O ATOM 70 CB LYS A 6 2.556 -6.471 3.821 1.00 0.00 C ATOM 71 CG LYS A 6 2.633 -5.924 5.254 1.00 0.00 C ATOM 72 CD LYS A 6 2.822 -7.076 6.248 1.00 0.00 C ATOM 73 CE LYS A 6 1.469 -7.739 6.542 1.00 0.00 C ATOM 74 NZ LYS A 6 1.567 -9.104 5.950 1.00 0.00 N ATOM 0 HA LYS A 6 4.142 -7.964 3.966 1.00 0.00 H new ATOM 0 HB2 LYS A 6 2.269 -5.676 3.133 1.00 0.00 H new ATOM 0 HB3 LYS A 6 1.787 -7.241 3.757 1.00 0.00 H new ATOM 0 HG2 LYS A 6 3.461 -5.220 5.339 1.00 0.00 H new ATOM 0 HG3 LYS A 6 1.722 -5.374 5.491 1.00 0.00 H new ATOM 0 HD2 LYS A 6 3.516 -7.811 5.839 1.00 0.00 H new ATOM 0 HD3 LYS A 6 3.262 -6.702 7.172 1.00 0.00 H new ATOM 0 HE2 LYS A 6 1.279 -7.787 7.614 1.00 0.00 H new ATOM 0 HE3 LYS A 6 0.649 -7.175 6.098 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 0.641 -9.574 6.006 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 1.858 -9.030 4.954 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 2.271 -9.661 6.476 1.00 0.00 H new ATOM 88 N ALA A 7 3.335 -6.618 1.086 1.00 0.00 N ATOM 89 CA ALA A 7 3.308 -6.925 -0.381 1.00 0.00 C ATOM 90 C ALA A 7 2.614 -5.806 -1.164 1.00 0.00 C ATOM 91 O ALA A 7 2.205 -4.797 -0.603 1.00 0.00 O ATOM 92 CB ALA A 7 2.508 -8.230 -0.516 1.00 0.00 C ATOM 0 H ALA A 7 2.861 -5.756 1.353 1.00 0.00 H new ATOM 0 HA ALA A 7 4.317 -7.016 -0.782 1.00 0.00 H new ATOM 0 HB1 ALA A 7 2.449 -8.513 -1.567 1.00 0.00 H new ATOM 0 HB2 ALA A 7 3.005 -9.021 0.046 1.00 0.00 H new ATOM 0 HB3 ALA A 7 1.502 -8.082 -0.123 1.00 0.00 H new ATOM 98 N ASP A 8 2.464 -5.993 -2.449 1.00 0.00 N ATOM 99 CA ASP A 8 1.793 -4.984 -3.317 1.00 0.00 C ATOM 100 C ASP A 8 1.057 -5.714 -4.451 1.00 0.00 C ATOM 101 O ASP A 8 1.222 -6.908 -4.631 1.00 0.00 O ATOM 102 CB ASP A 8 2.914 -4.083 -3.855 1.00 0.00 C ATOM 103 CG ASP A 8 3.821 -4.871 -4.805 1.00 0.00 C ATOM 104 OD1 ASP A 8 4.562 -5.714 -4.323 1.00 0.00 O ATOM 105 OD2 ASP A 8 3.762 -4.616 -5.995 1.00 0.00 O ATOM 0 H ASP A 8 2.787 -6.824 -2.944 1.00 0.00 H new ATOM 0 HA ASP A 8 1.053 -4.388 -2.783 1.00 0.00 H new ATOM 0 HB2 ASP A 8 2.484 -3.229 -4.378 1.00 0.00 H new ATOM 0 HB3 ASP A 8 3.501 -3.687 -3.026 1.00 0.00 H new ATOM 110 N GLU A 9 0.217 -5.023 -5.180 1.00 0.00 N ATOM 111 CA GLU A 9 -0.567 -5.675 -6.275 1.00 0.00 C ATOM 112 C GLU A 9 -1.346 -6.883 -5.721 1.00 0.00 C ATOM 113 O GLU A 9 -1.735 -7.777 -6.447 1.00 0.00 O ATOM 114 CB GLU A 9 0.461 -6.120 -7.321 1.00 0.00 C ATOM 115 CG GLU A 9 0.742 -4.966 -8.292 1.00 0.00 C ATOM 116 CD GLU A 9 0.017 -5.218 -9.612 1.00 0.00 C ATOM 117 OE1 GLU A 9 -1.169 -4.963 -9.674 1.00 0.00 O ATOM 118 OE2 GLU A 9 0.665 -5.653 -10.547 1.00 0.00 O ATOM 0 H GLU A 9 0.039 -4.026 -5.063 1.00 0.00 H new ATOM 0 HA GLU A 9 -1.300 -4.996 -6.710 1.00 0.00 H new ATOM 0 HB2 GLU A 9 1.384 -6.428 -6.830 1.00 0.00 H new ATOM 0 HB3 GLU A 9 0.087 -6.985 -7.868 1.00 0.00 H new ATOM 0 HG2 GLU A 9 0.410 -4.023 -7.858 1.00 0.00 H new ATOM 0 HG3 GLU A 9 1.814 -4.877 -8.466 1.00 0.00 H new ATOM 125 N LYS A 10 -1.582 -6.900 -4.432 1.00 0.00 N ATOM 126 CA LYS A 10 -2.337 -8.024 -3.815 1.00 0.00 C ATOM 127 C LYS A 10 -3.608 -7.466 -3.168 1.00 0.00 C ATOM 128 O LYS A 10 -3.615 -6.342 -2.695 1.00 0.00 O ATOM 129 CB LYS A 10 -1.397 -8.613 -2.758 1.00 0.00 C ATOM 130 CG LYS A 10 -0.744 -9.891 -3.305 1.00 0.00 C ATOM 131 CD LYS A 10 -1.456 -11.121 -2.726 1.00 0.00 C ATOM 132 CE LYS A 10 -1.615 -12.188 -3.820 1.00 0.00 C ATOM 133 NZ LYS A 10 -0.242 -12.722 -4.060 1.00 0.00 N ATOM 0 H LYS A 10 -1.280 -6.176 -3.780 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.638 -8.784 -4.536 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -0.630 -7.885 -2.493 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -1.952 -8.837 -1.847 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -0.802 -9.904 -4.393 1.00 0.00 H new ATOM 0 HG3 LYS A 10 0.313 -9.913 -3.041 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -0.884 -11.525 -1.891 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -2.433 -10.838 -2.336 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -2.293 -12.979 -3.501 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -2.033 -11.758 -4.730 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 0.039 -12.529 -5.043 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 0.428 -12.261 -3.411 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -0.235 -13.749 -3.893 1.00 0.00 H new ATOM 162 N CYS A 12 -6.567 -6.734 -0.546 1.00 0.00 N ATOM 163 CA CYS A 12 -6.590 -6.490 0.927 1.00 0.00 C ATOM 164 C CYS A 12 -7.756 -5.553 1.263 1.00 0.00 C ATOM 165 O CYS A 12 -8.551 -5.220 0.405 1.00 0.00 O ATOM 166 CB CYS A 12 -5.246 -5.827 1.268 1.00 0.00 C ATOM 167 SG CYS A 12 -4.821 -4.580 0.017 1.00 0.00 S ATOM 0 HA CYS A 12 -6.725 -7.409 1.497 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -5.302 -5.360 2.252 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -4.462 -6.583 1.318 1.00 0.00 H new ATOM 172 N GLU A 13 -7.864 -5.123 2.494 1.00 0.00 N ATOM 173 CA GLU A 13 -8.983 -4.203 2.877 1.00 0.00 C ATOM 174 C GLU A 13 -8.418 -2.917 3.496 1.00 0.00 C ATOM 175 O GLU A 13 -8.705 -1.823 3.044 1.00 0.00 O ATOM 176 CB GLU A 13 -9.812 -4.993 3.898 1.00 0.00 C ATOM 177 CG GLU A 13 -11.262 -4.492 3.893 1.00 0.00 C ATOM 178 CD GLU A 13 -12.223 -5.681 3.910 1.00 0.00 C ATOM 179 OE1 GLU A 13 -12.195 -6.456 2.968 1.00 0.00 O ATOM 180 OE2 GLU A 13 -12.964 -5.807 4.863 1.00 0.00 O ATOM 0 H GLU A 13 -7.227 -5.368 3.252 1.00 0.00 H new ATOM 0 HA GLU A 13 -9.587 -3.897 2.023 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -9.784 -6.056 3.657 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -9.383 -4.880 4.893 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -11.440 -3.857 4.761 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -11.442 -3.881 3.009 1.00 0.00 H new ATOM 187 N TYR A 14 -7.619 -3.033 4.519 1.00 0.00 N ATOM 188 CA TYR A 14 -7.045 -1.809 5.149 1.00 0.00 C ATOM 189 C TYR A 14 -6.076 -1.130 4.171 1.00 0.00 C ATOM 190 O TYR A 14 -5.193 -1.764 3.614 1.00 0.00 O ATOM 191 CB TYR A 14 -6.307 -2.304 6.397 1.00 0.00 C ATOM 192 CG TYR A 14 -7.228 -2.217 7.598 1.00 0.00 C ATOM 193 CD1 TYR A 14 -8.510 -2.784 7.539 1.00 0.00 C ATOM 194 CD2 TYR A 14 -6.804 -1.562 8.760 1.00 0.00 C ATOM 195 CE1 TYR A 14 -9.363 -2.696 8.640 1.00 0.00 C ATOM 196 CE2 TYR A 14 -7.660 -1.473 9.860 1.00 0.00 C ATOM 197 CZ TYR A 14 -8.940 -2.041 9.800 1.00 0.00 C ATOM 198 OH TYR A 14 -9.791 -1.946 10.883 1.00 0.00 O ATOM 0 H TYR A 14 -7.339 -3.916 4.945 1.00 0.00 H new ATOM 0 HA TYR A 14 -7.808 -1.074 5.406 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -5.977 -3.333 6.253 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -5.414 -1.703 6.566 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -8.837 -3.288 6.642 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -5.817 -1.126 8.806 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -10.349 -3.134 8.596 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -7.336 -0.966 10.757 1.00 0.00 H new ATOM 0 HH TYR A 14 -9.344 -1.462 11.609 1.00 0.00 H new ATOM 208 N HIS A 15 -6.234 0.151 3.944 1.00 0.00 N ATOM 209 CA HIS A 15 -5.328 0.863 2.991 1.00 0.00 C ATOM 210 C HIS A 15 -3.862 0.771 3.445 1.00 0.00 C ATOM 211 O HIS A 15 -2.973 0.597 2.632 1.00 0.00 O ATOM 212 CB HIS A 15 -5.789 2.322 2.973 1.00 0.00 C ATOM 213 CG HIS A 15 -6.770 2.509 1.850 1.00 0.00 C ATOM 214 ND1 HIS A 15 -8.138 2.411 2.038 1.00 0.00 N ATOM 215 CD2 HIS A 15 -6.591 2.772 0.513 1.00 0.00 C ATOM 216 CE1 HIS A 15 -8.722 2.609 0.843 1.00 0.00 C ATOM 217 NE2 HIS A 15 -7.826 2.836 -0.119 1.00 0.00 N ATOM 0 H HIS A 15 -6.951 0.734 4.377 1.00 0.00 H new ATOM 0 HA HIS A 15 -5.378 0.413 1.999 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -6.252 2.583 3.925 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -4.934 2.986 2.841 1.00 0.00 H new ATOM 0 HD1 HIS A 15 -8.615 2.223 2.920 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -5.636 2.908 0.028 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -9.790 2.587 0.681 1.00 0.00 H new ATOM 225 N ALA A 16 -3.604 0.882 4.726 1.00 0.00 N ATOM 226 CA ALA A 16 -2.189 0.804 5.212 1.00 0.00 C ATOM 227 C ALA A 16 -1.786 -0.641 5.563 1.00 0.00 C ATOM 228 O ALA A 16 -0.840 -0.854 6.301 1.00 0.00 O ATOM 229 CB ALA A 16 -2.148 1.690 6.460 1.00 0.00 C ATOM 0 H ALA A 16 -4.306 1.022 5.452 1.00 0.00 H new ATOM 0 HA ALA A 16 -1.488 1.132 4.444 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -1.141 1.685 6.877 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -2.425 2.710 6.192 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -2.849 1.307 7.201 1.00 0.00 H new ATOM 235 N ASP A 17 -2.475 -1.630 5.041 1.00 0.00 N ATOM 236 CA ASP A 17 -2.101 -3.047 5.353 1.00 0.00 C ATOM 237 C ASP A 17 -0.693 -3.349 4.820 1.00 0.00 C ATOM 238 O ASP A 17 0.080 -4.050 5.445 1.00 0.00 O ATOM 239 CB ASP A 17 -3.154 -3.914 4.644 1.00 0.00 C ATOM 240 CG ASP A 17 -3.329 -5.246 5.381 1.00 0.00 C ATOM 241 OD1 ASP A 17 -3.193 -5.264 6.592 1.00 0.00 O ATOM 242 OD2 ASP A 17 -3.615 -6.230 4.717 1.00 0.00 O ATOM 0 H ASP A 17 -3.274 -1.518 4.417 1.00 0.00 H new ATOM 0 HA ASP A 17 -2.082 -3.242 6.425 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -4.106 -3.384 4.606 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -2.850 -4.098 3.614 1.00 0.00 H new ATOM 247 N CYS A 18 -0.351 -2.815 3.678 1.00 0.00 N ATOM 248 CA CYS A 18 1.009 -3.054 3.099 1.00 0.00 C ATOM 249 C CYS A 18 1.847 -1.773 3.202 1.00 0.00 C ATOM 250 O CYS A 18 1.539 -0.877 3.964 1.00 0.00 O ATOM 251 CB CYS A 18 0.763 -3.414 1.630 1.00 0.00 C ATOM 252 SG CYS A 18 -0.668 -4.516 1.487 1.00 0.00 S ATOM 0 H CYS A 18 -0.958 -2.219 3.115 1.00 0.00 H new ATOM 0 HA CYS A 18 1.551 -3.842 3.622 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.592 -2.507 1.049 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.647 -3.898 1.214 1.00 0.00 H new ATOM 257 N CYS A 19 2.900 -1.668 2.434 1.00 0.00 N ATOM 258 CA CYS A 19 3.747 -0.435 2.491 1.00 0.00 C ATOM 259 C CYS A 19 3.304 0.566 1.419 1.00 0.00 C ATOM 260 O CYS A 19 3.990 1.523 1.130 1.00 0.00 O ATOM 261 CB CYS A 19 5.174 -0.907 2.224 1.00 0.00 C ATOM 262 SG CYS A 19 5.391 -2.590 2.866 1.00 0.00 S ATOM 0 H CYS A 19 3.211 -2.379 1.772 1.00 0.00 H new ATOM 0 HA CYS A 19 3.663 0.070 3.453 1.00 0.00 H new ATOM 0 HB2 CYS A 19 5.380 -0.886 1.154 1.00 0.00 H new ATOM 0 HB3 CYS A 19 5.886 -0.232 2.699 1.00 0.00 H new ATOM 0 HG CYS A 19 6.606 -2.989 2.635 1.00 0.00 H new ATOM 267 N ASN A 20 2.161 0.350 0.830 1.00 0.00 N ATOM 268 CA ASN A 20 1.645 1.283 -0.220 1.00 0.00 C ATOM 269 C ASN A 20 0.215 1.701 0.156 1.00 0.00 C ATOM 270 O ASN A 20 0.030 2.416 1.114 1.00 0.00 O ATOM 271 CB ASN A 20 1.701 0.494 -1.547 1.00 0.00 C ATOM 272 CG ASN A 20 1.349 -0.978 -1.300 1.00 0.00 C ATOM 273 OD1 ASN A 20 0.195 -1.327 -1.186 1.00 0.00 O ATOM 274 ND2 ASN A 20 2.307 -1.856 -1.183 1.00 0.00 N ATOM 0 H ASN A 20 1.552 -0.443 1.032 1.00 0.00 H new ATOM 0 HA ASN A 20 2.229 2.199 -0.313 1.00 0.00 H new ATOM 0 HB2 ASN A 20 1.005 0.927 -2.266 1.00 0.00 H new ATOM 0 HB3 ASN A 20 2.697 0.570 -1.982 1.00 0.00 H new ATOM 0 HD21 ASN A 20 2.083 -2.833 -0.996 1.00 0.00 H new ATOM 0 HD22 ASN A 20 3.280 -1.565 -1.279 1.00 0.00 H new ATOM 281 N CYS A 21 -0.794 1.262 -0.558 1.00 0.00 N ATOM 282 CA CYS A 21 -2.188 1.653 -0.187 1.00 0.00 C ATOM 283 C CYS A 21 -3.207 0.684 -0.800 1.00 0.00 C ATOM 284 O CYS A 21 -3.256 0.497 -2.005 1.00 0.00 O ATOM 285 CB CYS A 21 -2.390 3.064 -0.750 1.00 0.00 C ATOM 286 SG CYS A 21 -3.361 4.043 0.430 1.00 0.00 S ATOM 0 H CYS A 21 -0.713 0.655 -1.374 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.333 1.624 0.893 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.425 3.539 -0.928 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.904 3.015 -1.710 1.00 0.00 H new ATOM 0 HG CYS A 21 -3.535 5.242 -0.040 1.00 0.00 H new ATOM 291 N CYS A 22 -4.024 0.076 0.023 1.00 0.00 N ATOM 292 CA CYS A 22 -5.064 -0.874 -0.501 1.00 0.00 C ATOM 293 C CYS A 22 -6.234 -0.065 -1.052 1.00 0.00 C ATOM 294 O CYS A 22 -7.173 0.225 -0.347 1.00 0.00 O ATOM 295 CB CYS A 22 -5.525 -1.708 0.700 1.00 0.00 C ATOM 296 SG CYS A 22 -6.322 -3.228 0.119 1.00 0.00 S ATOM 0 H CYS A 22 -4.019 0.194 1.036 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.677 -1.512 -1.296 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -4.673 -1.952 1.334 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -6.221 -1.131 1.310 1.00 0.00 H new ATOM 301 N LEU A 23 -6.181 0.315 -2.301 1.00 0.00 N ATOM 302 CA LEU A 23 -7.292 1.134 -2.885 1.00 0.00 C ATOM 303 C LEU A 23 -8.563 0.292 -3.034 1.00 0.00 C ATOM 304 O LEU A 23 -9.194 -0.064 -2.057 1.00 0.00 O ATOM 305 CB LEU A 23 -6.748 1.633 -4.232 1.00 0.00 C ATOM 306 CG LEU A 23 -6.064 2.999 -4.046 1.00 0.00 C ATOM 307 CD1 LEU A 23 -4.911 2.877 -3.046 1.00 0.00 C ATOM 308 CD2 LEU A 23 -5.515 3.480 -5.390 1.00 0.00 C ATOM 0 H LEU A 23 -5.420 0.096 -2.944 1.00 0.00 H new ATOM 0 HA LEU A 23 -7.581 1.972 -2.250 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -6.037 0.913 -4.637 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -7.561 1.718 -4.953 1.00 0.00 H new ATOM 0 HG LEU A 23 -6.795 3.713 -3.667 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -4.433 3.849 -2.921 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -5.297 2.536 -2.085 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -4.181 2.159 -3.419 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -5.030 4.448 -5.260 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -4.790 2.758 -5.766 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -6.333 3.577 -6.103 1.00 0.00 H new ATOM 320 N SER A 24 -8.950 -0.023 -4.231 1.00 0.00 N ATOM 321 CA SER A 24 -10.185 -0.839 -4.428 1.00 0.00 C ATOM 322 C SER A 24 -9.934 -2.306 -4.022 1.00 0.00 C ATOM 323 O SER A 24 -10.096 -3.219 -4.809 1.00 0.00 O ATOM 324 CB SER A 24 -10.504 -0.730 -5.919 1.00 0.00 C ATOM 325 OG SER A 24 -10.522 0.644 -6.301 1.00 0.00 O ATOM 0 H SER A 24 -8.467 0.247 -5.088 1.00 0.00 H new ATOM 0 HA SER A 24 -11.013 -0.486 -3.813 1.00 0.00 H new ATOM 0 HB2 SER A 24 -9.759 -1.271 -6.502 1.00 0.00 H new ATOM 0 HB3 SER A 24 -11.469 -1.190 -6.130 1.00 0.00 H new ATOM 0 HG SER A 24 -10.725 0.715 -7.257 1.00 0.00 H new ATOM 331 N GLY A 25 -9.544 -2.529 -2.790 1.00 0.00 N ATOM 332 CA GLY A 25 -9.292 -3.914 -2.301 1.00 0.00 C ATOM 333 C GLY A 25 -7.926 -4.439 -2.771 1.00 0.00 C ATOM 334 O GLY A 25 -7.665 -5.619 -2.675 1.00 0.00 O ATOM 0 H GLY A 25 -9.389 -1.798 -2.096 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -9.333 -3.929 -1.212 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -10.080 -4.576 -2.659 1.00 0.00 H new ATOM 338 N ILE A 26 -7.046 -3.594 -3.272 1.00 0.00 N ATOM 339 CA ILE A 26 -5.703 -4.090 -3.731 1.00 0.00 C ATOM 340 C ILE A 26 -4.599 -3.169 -3.207 1.00 0.00 C ATOM 341 O ILE A 26 -4.740 -1.959 -3.216 1.00 0.00 O ATOM 342 CB ILE A 26 -5.714 -4.053 -5.270 1.00 0.00 C ATOM 343 CG1 ILE A 26 -7.136 -4.246 -5.819 1.00 0.00 C ATOM 344 CG2 ILE A 26 -4.805 -5.166 -5.815 1.00 0.00 C ATOM 345 CD1 ILE A 26 -7.566 -5.706 -5.667 1.00 0.00 C ATOM 0 H ILE A 26 -7.199 -2.592 -3.382 1.00 0.00 H new ATOM 0 HA ILE A 26 -5.514 -5.097 -3.360 1.00 0.00 H new ATOM 0 HB ILE A 26 -5.349 -3.077 -5.591 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -7.831 -3.597 -5.286 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -7.171 -3.956 -6.869 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -4.812 -5.141 -6.905 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -3.787 -5.014 -5.455 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -5.170 -6.134 -5.472 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -8.575 -5.831 -6.059 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -6.880 -6.347 -6.220 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -7.550 -5.982 -4.613 1.00 0.00 H new ATOM 357 N CYS A 27 -3.498 -3.728 -2.766 1.00 0.00 N ATOM 358 CA CYS A 27 -2.382 -2.881 -2.247 1.00 0.00 C ATOM 359 C CYS A 27 -1.525 -2.378 -3.415 1.00 0.00 C ATOM 360 O CYS A 27 -0.556 -3.010 -3.794 1.00 0.00 O ATOM 361 CB CYS A 27 -1.561 -3.791 -1.320 1.00 0.00 C ATOM 362 SG CYS A 27 -2.002 -3.451 0.407 1.00 0.00 S ATOM 0 H CYS A 27 -3.325 -4.733 -2.744 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.747 -2.004 -1.713 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.753 -4.838 -1.556 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.496 -3.620 -1.475 1.00 0.00 H new ATOM 367 N ALA A 28 -1.877 -1.255 -3.985 1.00 0.00 N ATOM 368 CA ALA A 28 -1.084 -0.709 -5.130 1.00 0.00 C ATOM 369 C ALA A 28 -0.263 0.512 -4.678 1.00 0.00 C ATOM 370 O ALA A 28 -0.570 1.123 -3.668 1.00 0.00 O ATOM 371 CB ALA A 28 -2.123 -0.301 -6.175 1.00 0.00 C ATOM 0 H ALA A 28 -2.680 -0.691 -3.708 1.00 0.00 H new ATOM 0 HA ALA A 28 -0.375 -1.438 -5.524 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -1.618 0.111 -7.049 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -2.705 -1.174 -6.470 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -2.788 0.452 -5.752 1.00 0.00 H new