USER MOD reduce.3.24.130724 H: found=0, std=0, add=138, rem=0, adj=5 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= -3.19! C(o=-3.5!,f=-3.5!) USER MOD Set 1.2: A 21 CYS SG : rot 180:sc= -0.299 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 USER MOD Single : A 20 ASN : amide:sc= -1.43 K(o=-1.4,f=-7.7!) USER MOD Single : A 24 SER OG : rot 180:sc= 0.0114 USER MOD ----------------------------------------------------------------- ATOM 66 N LYS A 6 5.099 -5.766 3.133 1.00 0.00 N ATOM 67 CA LYS A 6 4.058 -6.738 3.594 1.00 0.00 C ATOM 68 C LYS A 6 3.370 -7.379 2.383 1.00 0.00 C ATOM 69 O LYS A 6 3.401 -8.577 2.200 1.00 0.00 O ATOM 70 CB LYS A 6 3.051 -5.911 4.410 1.00 0.00 C ATOM 71 CG LYS A 6 3.729 -5.350 5.665 1.00 0.00 C ATOM 72 CD LYS A 6 2.671 -4.735 6.592 1.00 0.00 C ATOM 73 CE LYS A 6 3.024 -5.033 8.059 1.00 0.00 C ATOM 74 NZ LYS A 6 2.615 -3.814 8.819 1.00 0.00 N ATOM 0 HA LYS A 6 4.486 -7.545 4.189 1.00 0.00 H new ATOM 0 HB2 LYS A 6 2.661 -5.095 3.802 1.00 0.00 H new ATOM 0 HB3 LYS A 6 2.201 -6.533 4.693 1.00 0.00 H new ATOM 0 HG2 LYS A 6 4.266 -6.143 6.185 1.00 0.00 H new ATOM 0 HG3 LYS A 6 4.465 -4.596 5.386 1.00 0.00 H new ATOM 0 HD2 LYS A 6 2.618 -3.658 6.433 1.00 0.00 H new ATOM 0 HD3 LYS A 6 1.687 -5.141 6.356 1.00 0.00 H new ATOM 0 HE2 LYS A 6 2.496 -5.916 8.419 1.00 0.00 H new ATOM 0 HE3 LYS A 6 4.090 -5.229 8.175 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 2.827 -3.947 9.828 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 3.139 -2.990 8.461 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 1.594 -3.655 8.697 1.00 0.00 H new ATOM 88 N ALA A 7 2.756 -6.581 1.558 1.00 0.00 N ATOM 89 CA ALA A 7 2.060 -7.121 0.347 1.00 0.00 C ATOM 90 C ALA A 7 1.995 -6.045 -0.745 1.00 0.00 C ATOM 91 O ALA A 7 2.326 -4.893 -0.508 1.00 0.00 O ATOM 92 CB ALA A 7 0.653 -7.488 0.827 1.00 0.00 C ATOM 0 H ALA A 7 2.703 -5.568 1.667 1.00 0.00 H new ATOM 0 HA ALA A 7 2.578 -7.979 -0.081 1.00 0.00 H new ATOM 0 HB1 ALA A 7 0.078 -7.893 -0.006 1.00 0.00 H new ATOM 0 HB2 ALA A 7 0.722 -8.235 1.617 1.00 0.00 H new ATOM 0 HB3 ALA A 7 0.156 -6.598 1.212 1.00 0.00 H new ATOM 98 N ASP A 8 1.569 -6.417 -1.930 1.00 0.00 N ATOM 99 CA ASP A 8 1.464 -5.444 -3.066 1.00 0.00 C ATOM 100 C ASP A 8 0.772 -6.119 -4.261 1.00 0.00 C ATOM 101 O ASP A 8 0.826 -7.328 -4.407 1.00 0.00 O ATOM 102 CB ASP A 8 2.900 -5.057 -3.413 1.00 0.00 C ATOM 103 CG ASP A 8 2.880 -3.974 -4.484 1.00 0.00 C ATOM 104 OD1 ASP A 8 2.472 -2.874 -4.168 1.00 0.00 O ATOM 105 OD2 ASP A 8 3.298 -4.255 -5.590 1.00 0.00 O ATOM 0 H ASP A 8 1.285 -7.369 -2.161 1.00 0.00 H new ATOM 0 HA ASP A 8 0.874 -4.565 -2.806 1.00 0.00 H new ATOM 0 HB2 ASP A 8 3.418 -4.697 -2.524 1.00 0.00 H new ATOM 0 HB3 ASP A 8 3.448 -5.929 -3.770 1.00 0.00 H new ATOM 110 N GLU A 9 0.083 -5.355 -5.085 1.00 0.00 N ATOM 111 CA GLU A 9 -0.666 -5.949 -6.243 1.00 0.00 C ATOM 112 C GLU A 9 -1.523 -7.126 -5.750 1.00 0.00 C ATOM 113 O GLU A 9 -1.855 -8.030 -6.492 1.00 0.00 O ATOM 114 CB GLU A 9 0.395 -6.421 -7.238 1.00 0.00 C ATOM 115 CG GLU A 9 1.179 -5.215 -7.753 1.00 0.00 C ATOM 116 CD GLU A 9 0.405 -4.531 -8.881 1.00 0.00 C ATOM 117 OE1 GLU A 9 -0.463 -3.730 -8.578 1.00 0.00 O ATOM 118 OE2 GLU A 9 0.690 -4.817 -10.029 1.00 0.00 O ATOM 0 H GLU A 9 0.008 -4.341 -5.003 1.00 0.00 H new ATOM 0 HA GLU A 9 -1.339 -5.230 -6.710 1.00 0.00 H new ATOM 0 HB2 GLU A 9 1.070 -7.130 -6.758 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -0.077 -6.944 -8.070 1.00 0.00 H new ATOM 0 HG2 GLU A 9 1.353 -4.510 -6.940 1.00 0.00 H new ATOM 0 HG3 GLU A 9 2.157 -5.534 -8.113 1.00 0.00 H new ATOM 125 N LYS A 10 -1.880 -7.104 -4.487 1.00 0.00 N ATOM 126 CA LYS A 10 -2.713 -8.184 -3.909 1.00 0.00 C ATOM 127 C LYS A 10 -3.980 -7.547 -3.349 1.00 0.00 C ATOM 128 O LYS A 10 -3.908 -6.554 -2.651 1.00 0.00 O ATOM 129 CB LYS A 10 -1.866 -8.799 -2.785 1.00 0.00 C ATOM 130 CG LYS A 10 -1.408 -10.208 -3.189 1.00 0.00 C ATOM 131 CD LYS A 10 -2.487 -11.234 -2.823 1.00 0.00 C ATOM 132 CE LYS A 10 -2.340 -11.649 -1.352 1.00 0.00 C ATOM 133 NZ LYS A 10 -1.358 -12.773 -1.348 1.00 0.00 N ATOM 0 H LYS A 10 -1.621 -6.368 -3.830 1.00 0.00 H new ATOM 0 HA LYS A 10 -3.002 -8.946 -4.633 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -1.000 -8.169 -2.584 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -2.447 -8.846 -1.864 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -1.210 -10.242 -4.260 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -0.474 -10.455 -2.685 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.477 -10.809 -2.992 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -2.401 -12.109 -3.467 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -1.986 -10.817 -0.744 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -3.297 -11.963 -0.936 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -1.212 -13.103 -0.373 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -1.724 -13.555 -1.928 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -0.453 -12.445 -1.741 1.00 0.00 H new ATOM 162 N CYS A 12 -6.812 -6.638 -1.012 1.00 0.00 N ATOM 163 CA CYS A 12 -6.954 -6.684 0.475 1.00 0.00 C ATOM 164 C CYS A 12 -8.029 -5.681 0.914 1.00 0.00 C ATOM 165 O CYS A 12 -8.678 -5.065 0.089 1.00 0.00 O ATOM 166 CB CYS A 12 -5.560 -6.314 1.019 1.00 0.00 C ATOM 167 SG CYS A 12 -5.537 -4.605 1.642 1.00 0.00 S ATOM 0 HA CYS A 12 -7.269 -7.658 0.850 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -5.284 -7.001 1.819 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -4.816 -6.428 0.231 1.00 0.00 H new ATOM 172 N GLU A 13 -8.235 -5.523 2.194 1.00 0.00 N ATOM 173 CA GLU A 13 -9.285 -4.576 2.681 1.00 0.00 C ATOM 174 C GLU A 13 -8.670 -3.392 3.447 1.00 0.00 C ATOM 175 O GLU A 13 -9.132 -2.273 3.329 1.00 0.00 O ATOM 176 CB GLU A 13 -10.153 -5.435 3.597 1.00 0.00 C ATOM 177 CG GLU A 13 -11.281 -4.605 4.223 1.00 0.00 C ATOM 178 CD GLU A 13 -11.965 -5.427 5.322 1.00 0.00 C ATOM 179 OE1 GLU A 13 -11.881 -6.648 5.271 1.00 0.00 O ATOM 180 OE2 GLU A 13 -12.566 -4.831 6.195 1.00 0.00 O ATOM 0 H GLU A 13 -7.720 -6.010 2.928 1.00 0.00 H new ATOM 0 HA GLU A 13 -9.849 -4.125 1.864 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -10.578 -6.263 3.030 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -9.537 -5.870 4.384 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -10.880 -3.681 4.640 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -12.006 -4.322 3.460 1.00 0.00 H new ATOM 187 N TYR A 14 -7.654 -3.614 4.239 1.00 0.00 N ATOM 188 CA TYR A 14 -7.044 -2.480 5.014 1.00 0.00 C ATOM 189 C TYR A 14 -6.011 -1.743 4.150 1.00 0.00 C ATOM 190 O TYR A 14 -5.121 -2.348 3.586 1.00 0.00 O ATOM 191 CB TYR A 14 -6.383 -3.134 6.229 1.00 0.00 C ATOM 192 CG TYR A 14 -7.457 -3.731 7.105 1.00 0.00 C ATOM 193 CD1 TYR A 14 -8.130 -2.932 8.034 1.00 0.00 C ATOM 194 CD2 TYR A 14 -7.791 -5.084 6.976 1.00 0.00 C ATOM 195 CE1 TYR A 14 -9.136 -3.481 8.831 1.00 0.00 C ATOM 196 CE2 TYR A 14 -8.800 -5.631 7.780 1.00 0.00 C ATOM 197 CZ TYR A 14 -9.470 -4.828 8.706 1.00 0.00 C ATOM 198 OH TYR A 14 -10.460 -5.369 9.492 1.00 0.00 O ATOM 0 H TYR A 14 -7.218 -4.524 4.386 1.00 0.00 H new ATOM 0 HA TYR A 14 -7.783 -1.738 5.315 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -5.685 -3.907 5.908 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -5.807 -2.396 6.788 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -7.871 -1.888 8.135 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -7.273 -5.704 6.259 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -9.656 -2.861 9.546 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -9.060 -6.675 7.684 1.00 0.00 H new ATOM 0 HH TYR A 14 -10.567 -6.319 9.276 1.00 0.00 H new ATOM 208 N HIS A 15 -6.129 -0.441 4.040 1.00 0.00 N ATOM 209 CA HIS A 15 -5.167 0.351 3.199 1.00 0.00 C ATOM 210 C HIS A 15 -3.719 0.172 3.686 1.00 0.00 C ATOM 211 O HIS A 15 -2.791 0.275 2.905 1.00 0.00 O ATOM 212 CB HIS A 15 -5.596 1.822 3.338 1.00 0.00 C ATOM 213 CG HIS A 15 -6.618 2.165 2.284 1.00 0.00 C ATOM 214 ND1 HIS A 15 -7.978 2.082 2.532 1.00 0.00 N ATOM 215 CD2 HIS A 15 -6.505 2.598 0.977 1.00 0.00 C ATOM 216 CE1 HIS A 15 -8.619 2.459 1.414 1.00 0.00 C ATOM 217 NE2 HIS A 15 -7.773 2.784 0.438 1.00 0.00 N ATOM 0 H HIS A 15 -6.853 0.112 4.498 1.00 0.00 H new ATOM 0 HA HIS A 15 -5.191 0.015 2.162 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -6.013 1.995 4.330 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -4.728 2.473 3.239 1.00 0.00 H new ATOM 0 HD1 HIS A 15 -8.414 1.788 3.406 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -5.575 2.766 0.454 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -9.694 2.495 1.318 1.00 0.00 H new ATOM 225 N ALA A 16 -3.514 -0.080 4.956 1.00 0.00 N ATOM 226 CA ALA A 16 -2.116 -0.248 5.469 1.00 0.00 C ATOM 227 C ALA A 16 -1.666 -1.721 5.454 1.00 0.00 C ATOM 228 O ALA A 16 -0.800 -2.114 6.215 1.00 0.00 O ATOM 229 CB ALA A 16 -2.152 0.279 6.907 1.00 0.00 C ATOM 0 H ALA A 16 -4.249 -0.176 5.657 1.00 0.00 H new ATOM 0 HA ALA A 16 -1.405 0.288 4.841 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -1.161 0.189 7.352 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -2.455 1.326 6.903 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -2.866 -0.303 7.490 1.00 0.00 H new ATOM 235 N ASP A 17 -2.230 -2.538 4.595 1.00 0.00 N ATOM 236 CA ASP A 17 -1.815 -3.978 4.533 1.00 0.00 C ATOM 237 C ASP A 17 -0.495 -4.124 3.758 1.00 0.00 C ATOM 238 O ASP A 17 0.180 -5.134 3.841 1.00 0.00 O ATOM 239 CB ASP A 17 -2.948 -4.676 3.782 1.00 0.00 C ATOM 240 CG ASP A 17 -2.832 -6.187 3.965 1.00 0.00 C ATOM 241 OD1 ASP A 17 -3.127 -6.656 5.051 1.00 0.00 O ATOM 242 OD2 ASP A 17 -2.457 -6.853 3.016 1.00 0.00 O ATOM 0 H ASP A 17 -2.960 -2.270 3.934 1.00 0.00 H new ATOM 0 HA ASP A 17 -1.649 -4.402 5.523 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -3.912 -4.328 4.153 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -2.905 -4.424 2.722 1.00 0.00 H new ATOM 247 N CYS A 18 -0.124 -3.126 2.996 1.00 0.00 N ATOM 248 CA CYS A 18 1.148 -3.200 2.201 1.00 0.00 C ATOM 249 C CYS A 18 2.035 -1.980 2.497 1.00 0.00 C ATOM 250 O CYS A 18 1.719 -1.171 3.340 1.00 0.00 O ATOM 251 CB CYS A 18 0.694 -3.192 0.737 1.00 0.00 C ATOM 252 SG CYS A 18 -0.619 -1.963 0.518 1.00 0.00 S ATOM 0 H CYS A 18 -0.648 -2.257 2.887 1.00 0.00 H new ATOM 0 HA CYS A 18 1.738 -4.084 2.444 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.536 -2.960 0.085 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.333 -4.180 0.452 1.00 0.00 H new ATOM 257 N CYS A 19 3.132 -1.827 1.791 1.00 0.00 N ATOM 258 CA CYS A 19 4.006 -0.635 2.039 1.00 0.00 C ATOM 259 C CYS A 19 3.495 0.577 1.242 1.00 0.00 C ATOM 260 O CYS A 19 4.105 1.630 1.243 1.00 0.00 O ATOM 261 CB CYS A 19 5.410 -1.028 1.583 1.00 0.00 C ATOM 262 SG CYS A 19 6.585 -0.652 2.908 1.00 0.00 S ATOM 0 H CYS A 19 3.456 -2.465 1.065 1.00 0.00 H new ATOM 0 HA CYS A 19 4.002 -0.352 3.091 1.00 0.00 H new ATOM 0 HB2 CYS A 19 5.444 -2.090 1.340 1.00 0.00 H new ATOM 0 HB3 CYS A 19 5.678 -0.485 0.677 1.00 0.00 H new ATOM 0 HG CYS A 19 7.784 -0.985 2.532 1.00 0.00 H new ATOM 267 N ASN A 20 2.368 0.438 0.581 1.00 0.00 N ATOM 268 CA ASN A 20 1.790 1.572 -0.198 1.00 0.00 C ATOM 269 C ASN A 20 0.360 1.823 0.304 1.00 0.00 C ATOM 270 O ASN A 20 0.182 2.363 1.379 1.00 0.00 O ATOM 271 CB ASN A 20 1.831 1.148 -1.682 1.00 0.00 C ATOM 272 CG ASN A 20 1.578 -0.357 -1.821 1.00 0.00 C ATOM 273 OD1 ASN A 20 0.447 -0.791 -1.855 1.00 0.00 O ATOM 274 ND2 ASN A 20 2.590 -1.173 -1.880 1.00 0.00 N ATOM 0 H ASN A 20 1.822 -0.423 0.550 1.00 0.00 H new ATOM 0 HA ASN A 20 2.343 2.504 -0.078 1.00 0.00 H new ATOM 0 HB2 ASN A 20 1.080 1.702 -2.245 1.00 0.00 H new ATOM 0 HB3 ASN A 20 2.801 1.400 -2.111 1.00 0.00 H new ATOM 0 HD21 ASN A 20 2.431 -2.178 -1.955 1.00 0.00 H new ATOM 0 HD22 ASN A 20 3.542 -0.808 -1.851 1.00 0.00 H new ATOM 281 N CYS A 21 -0.658 1.428 -0.425 1.00 0.00 N ATOM 282 CA CYS A 21 -2.050 1.647 0.080 1.00 0.00 C ATOM 283 C CYS A 21 -3.053 0.746 -0.643 1.00 0.00 C ATOM 284 O CYS A 21 -3.097 0.695 -1.857 1.00 0.00 O ATOM 285 CB CYS A 21 -2.363 3.119 -0.193 1.00 0.00 C ATOM 286 SG CYS A 21 -3.232 3.819 1.238 1.00 0.00 S ATOM 0 H CYS A 21 -0.587 0.970 -1.334 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.125 1.403 1.140 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.442 3.671 -0.380 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.978 3.213 -1.088 1.00 0.00 H new ATOM 0 HG CYS A 21 -3.499 5.071 1.013 1.00 0.00 H new ATOM 291 N CYS A 22 -3.873 0.056 0.104 1.00 0.00 N ATOM 292 CA CYS A 22 -4.918 -0.831 -0.507 1.00 0.00 C ATOM 293 C CYS A 22 -6.087 0.036 -0.966 1.00 0.00 C ATOM 294 O CYS A 22 -7.005 0.286 -0.218 1.00 0.00 O ATOM 295 CB CYS A 22 -5.367 -1.767 0.617 1.00 0.00 C ATOM 296 SG CYS A 22 -5.499 -3.458 -0.018 1.00 0.00 S ATOM 0 H CYS A 22 -3.867 0.066 1.124 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.547 -1.390 -1.366 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -4.654 -1.732 1.440 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -6.328 -1.441 1.014 1.00 0.00 H new ATOM 301 N LEU A 23 -6.052 0.517 -2.179 1.00 0.00 N ATOM 302 CA LEU A 23 -7.157 1.406 -2.664 1.00 0.00 C ATOM 303 C LEU A 23 -8.463 0.615 -2.835 1.00 0.00 C ATOM 304 O LEU A 23 -8.987 0.066 -1.884 1.00 0.00 O ATOM 305 CB LEU A 23 -6.650 1.986 -3.990 1.00 0.00 C ATOM 306 CG LEU A 23 -5.433 2.910 -3.777 1.00 0.00 C ATOM 307 CD1 LEU A 23 -5.327 3.359 -2.314 1.00 0.00 C ATOM 308 CD2 LEU A 23 -4.146 2.178 -4.170 1.00 0.00 C ATOM 0 H LEU A 23 -5.311 0.336 -2.856 1.00 0.00 H new ATOM 0 HA LEU A 23 -7.394 2.199 -1.955 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -6.377 1.173 -4.663 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -7.451 2.544 -4.474 1.00 0.00 H new ATOM 0 HG LEU A 23 -5.568 3.791 -4.405 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -4.460 4.009 -2.195 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -6.229 3.903 -2.034 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -5.216 2.485 -1.672 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -3.291 2.837 -4.017 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -4.032 1.286 -3.554 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -4.198 1.889 -5.220 1.00 0.00 H new ATOM 320 N SER A 24 -9.001 0.563 -4.023 1.00 0.00 N ATOM 321 CA SER A 24 -10.286 -0.180 -4.242 1.00 0.00 C ATOM 322 C SER A 24 -10.093 -1.693 -4.070 1.00 0.00 C ATOM 323 O SER A 24 -10.334 -2.467 -4.974 1.00 0.00 O ATOM 324 CB SER A 24 -10.712 0.141 -5.674 1.00 0.00 C ATOM 325 OG SER A 24 -10.537 1.533 -5.919 1.00 0.00 O ATOM 0 H SER A 24 -8.609 1.002 -4.856 1.00 0.00 H new ATOM 0 HA SER A 24 -11.040 0.121 -3.514 1.00 0.00 H new ATOM 0 HB2 SER A 24 -10.120 -0.441 -6.380 1.00 0.00 H new ATOM 0 HB3 SER A 24 -11.755 -0.138 -5.826 1.00 0.00 H new ATOM 0 HG SER A 24 -10.808 1.740 -6.838 1.00 0.00 H new ATOM 331 N GLY A 25 -9.675 -2.120 -2.911 1.00 0.00 N ATOM 332 CA GLY A 25 -9.484 -3.582 -2.644 1.00 0.00 C ATOM 333 C GLY A 25 -8.100 -4.073 -3.111 1.00 0.00 C ATOM 334 O GLY A 25 -7.791 -5.226 -2.941 1.00 0.00 O ATOM 0 H GLY A 25 -9.453 -1.512 -2.123 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -9.597 -3.774 -1.577 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -10.262 -4.149 -3.154 1.00 0.00 H new ATOM 338 N ILE A 26 -7.260 -3.234 -3.690 1.00 0.00 N ATOM 339 CA ILE A 26 -5.909 -3.730 -4.139 1.00 0.00 C ATOM 340 C ILE A 26 -4.800 -2.937 -3.454 1.00 0.00 C ATOM 341 O ILE A 26 -4.908 -1.735 -3.292 1.00 0.00 O ATOM 342 CB ILE A 26 -5.813 -3.510 -5.654 1.00 0.00 C ATOM 343 CG1 ILE A 26 -7.208 -3.511 -6.301 1.00 0.00 C ATOM 344 CG2 ILE A 26 -4.956 -4.628 -6.266 1.00 0.00 C ATOM 345 CD1 ILE A 26 -7.832 -4.908 -6.188 1.00 0.00 C ATOM 0 H ILE A 26 -7.446 -2.247 -3.868 1.00 0.00 H new ATOM 0 HA ILE A 26 -5.796 -4.783 -3.883 1.00 0.00 H new ATOM 0 HB ILE A 26 -5.355 -2.539 -5.842 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -7.847 -2.777 -5.811 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -7.133 -3.220 -7.349 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -4.881 -4.481 -7.343 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -3.959 -4.604 -5.827 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -5.419 -5.594 -6.063 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -8.820 -4.903 -6.648 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -7.197 -5.632 -6.699 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -7.922 -5.182 -5.137 1.00 0.00 H new ATOM 357 N CYS A 27 -3.726 -3.588 -3.075 1.00 0.00 N ATOM 358 CA CYS A 27 -2.600 -2.858 -2.420 1.00 0.00 C ATOM 359 C CYS A 27 -1.518 -2.554 -3.456 1.00 0.00 C ATOM 360 O CYS A 27 -0.636 -3.354 -3.692 1.00 0.00 O ATOM 361 CB CYS A 27 -2.081 -3.820 -1.348 1.00 0.00 C ATOM 362 SG CYS A 27 -2.290 -3.068 0.283 1.00 0.00 S ATOM 0 H CYS A 27 -3.583 -4.591 -3.192 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.904 -1.905 -1.988 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.623 -4.764 -1.398 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.029 -4.046 -1.525 1.00 0.00 H new ATOM 367 N ALA A 28 -1.583 -1.408 -4.075 1.00 0.00 N ATOM 368 CA ALA A 28 -0.562 -1.044 -5.106 1.00 0.00 C ATOM 369 C ALA A 28 0.102 0.288 -4.739 1.00 0.00 C ATOM 370 O ALA A 28 -0.357 0.984 -3.850 1.00 0.00 O ATOM 371 CB ALA A 28 -1.341 -0.919 -6.424 1.00 0.00 C ATOM 0 H ALA A 28 -2.302 -0.703 -3.913 1.00 0.00 H new ATOM 0 HA ALA A 28 0.233 -1.787 -5.180 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -0.655 -0.653 -7.228 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -1.820 -1.870 -6.655 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -2.102 -0.145 -6.325 1.00 0.00 H new