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 19 CYS SG : rot 180:sc= 0.235 USER MOD Set 1.2: A 20 ASN : amide:sc= 0.0924 K(o=0.33,f=-4.2!) USER MOD Set 2.1: A 15 HIS : no HE2:sc= -1.58 K(o=-1.6,f=-3.1) USER MOD Set 2.2: A 21 CYS SG : rot 180:sc= 0 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 24 SER OG : rot 180:sc= 0.0359 USER MOD ----------------------------------------------------------------- ATOM 66 N LYS A 6 5.105 -6.094 2.645 1.00 0.00 N ATOM 67 CA LYS A 6 4.249 -7.245 3.066 1.00 0.00 C ATOM 68 C LYS A 6 3.679 -7.931 1.821 1.00 0.00 C ATOM 69 O LYS A 6 3.954 -9.087 1.555 1.00 0.00 O ATOM 70 CB LYS A 6 3.129 -6.635 3.916 1.00 0.00 C ATOM 71 CG LYS A 6 3.738 -5.863 5.091 1.00 0.00 C ATOM 72 CD LYS A 6 2.964 -6.190 6.374 1.00 0.00 C ATOM 73 CE LYS A 6 3.863 -6.984 7.333 1.00 0.00 C ATOM 74 NZ LYS A 6 3.857 -6.205 8.603 1.00 0.00 N ATOM 0 HA LYS A 6 4.802 -7.996 3.629 1.00 0.00 H new ATOM 0 HB2 LYS A 6 2.519 -5.968 3.307 1.00 0.00 H new ATOM 0 HB3 LYS A 6 2.471 -7.421 4.286 1.00 0.00 H new ATOM 0 HG2 LYS A 6 4.788 -6.129 5.209 1.00 0.00 H new ATOM 0 HG3 LYS A 6 3.701 -4.792 4.894 1.00 0.00 H new ATOM 0 HD2 LYS A 6 2.629 -5.270 6.852 1.00 0.00 H new ATOM 0 HD3 LYS A 6 2.071 -6.768 6.134 1.00 0.00 H new ATOM 0 HE2 LYS A 6 3.481 -7.993 7.487 1.00 0.00 H new ATOM 0 HE3 LYS A 6 4.873 -7.083 6.936 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 4.451 -6.686 9.308 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 4.232 -5.251 8.427 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 2.883 -6.133 8.962 1.00 0.00 H new ATOM 88 N ALA A 7 2.904 -7.213 1.055 1.00 0.00 N ATOM 89 CA ALA A 7 2.316 -7.788 -0.188 1.00 0.00 C ATOM 90 C ALA A 7 1.818 -6.666 -1.102 1.00 0.00 C ATOM 91 O ALA A 7 1.141 -5.753 -0.663 1.00 0.00 O ATOM 92 CB ALA A 7 1.140 -8.651 0.270 1.00 0.00 C ATOM 0 H ALA A 7 2.651 -6.242 1.239 1.00 0.00 H new ATOM 0 HA ALA A 7 3.049 -8.368 -0.749 1.00 0.00 H new ATOM 0 HB1 ALA A 7 0.662 -9.105 -0.598 1.00 0.00 H new ATOM 0 HB2 ALA A 7 1.501 -9.435 0.936 1.00 0.00 H new ATOM 0 HB3 ALA A 7 0.417 -8.030 0.799 1.00 0.00 H new ATOM 98 N ASP A 8 2.133 -6.742 -2.363 1.00 0.00 N ATOM 99 CA ASP A 8 1.673 -5.703 -3.322 1.00 0.00 C ATOM 100 C ASP A 8 0.932 -6.381 -4.470 1.00 0.00 C ATOM 101 O ASP A 8 1.047 -7.576 -4.667 1.00 0.00 O ATOM 102 CB ASP A 8 2.941 -5.007 -3.815 1.00 0.00 C ATOM 103 CG ASP A 8 3.075 -3.640 -3.137 1.00 0.00 C ATOM 104 OD1 ASP A 8 3.186 -3.601 -1.923 1.00 0.00 O ATOM 105 OD2 ASP A 8 3.075 -2.652 -3.851 1.00 0.00 O ATOM 0 H ASP A 8 2.695 -7.487 -2.774 1.00 0.00 H new ATOM 0 HA ASP A 8 0.989 -4.983 -2.872 1.00 0.00 H new ATOM 0 HB2 ASP A 8 3.814 -5.621 -3.594 1.00 0.00 H new ATOM 0 HB3 ASP A 8 2.903 -4.885 -4.897 1.00 0.00 H new ATOM 110 N GLU A 9 0.139 -5.637 -5.198 1.00 0.00 N ATOM 111 CA GLU A 9 -0.665 -6.237 -6.319 1.00 0.00 C ATOM 112 C GLU A 9 -1.621 -7.313 -5.766 1.00 0.00 C ATOM 113 O GLU A 9 -2.238 -8.050 -6.512 1.00 0.00 O ATOM 114 CB GLU A 9 0.351 -6.866 -7.282 1.00 0.00 C ATOM 115 CG GLU A 9 0.150 -6.315 -8.698 1.00 0.00 C ATOM 116 CD GLU A 9 0.636 -7.338 -9.723 1.00 0.00 C ATOM 117 OE1 GLU A 9 1.832 -7.474 -9.878 1.00 0.00 O ATOM 118 OE2 GLU A 9 -0.203 -7.974 -10.336 1.00 0.00 O ATOM 0 H GLU A 9 0.010 -4.634 -5.067 1.00 0.00 H new ATOM 0 HA GLU A 9 -1.275 -5.487 -6.823 1.00 0.00 H new ATOM 0 HB2 GLU A 9 1.365 -6.654 -6.942 1.00 0.00 H new ATOM 0 HB3 GLU A 9 0.236 -7.950 -7.286 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -0.904 -6.091 -8.865 1.00 0.00 H new ATOM 0 HG3 GLU A 9 0.697 -5.380 -8.816 1.00 0.00 H new ATOM 125 N LYS A 10 -1.758 -7.396 -4.460 1.00 0.00 N ATOM 126 CA LYS A 10 -2.673 -8.401 -3.859 1.00 0.00 C ATOM 127 C LYS A 10 -3.937 -7.687 -3.394 1.00 0.00 C ATOM 128 O LYS A 10 -3.853 -6.674 -2.723 1.00 0.00 O ATOM 129 CB LYS A 10 -1.902 -8.983 -2.668 1.00 0.00 C ATOM 130 CG LYS A 10 -2.529 -10.315 -2.238 1.00 0.00 C ATOM 131 CD LYS A 10 -1.497 -11.442 -2.371 1.00 0.00 C ATOM 132 CE LYS A 10 -0.825 -11.699 -1.013 1.00 0.00 C ATOM 133 NZ LYS A 10 -1.697 -12.692 -0.317 1.00 0.00 N ATOM 0 H LYS A 10 -1.269 -6.804 -3.789 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.970 -9.186 -4.554 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -0.857 -9.134 -2.939 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -1.917 -8.279 -1.836 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -2.877 -10.248 -1.207 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -3.401 -10.533 -2.855 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -1.983 -12.352 -2.724 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -0.746 -11.173 -3.113 1.00 0.00 H new ATOM 0 HE2 LYS A 10 0.185 -12.087 -1.142 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -0.741 -10.778 -0.436 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -1.296 -12.912 0.617 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -2.651 -12.294 -0.199 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -1.753 -13.562 -0.883 1.00 0.00 H new ATOM 162 N CYS A 12 -6.728 -6.520 -1.258 1.00 0.00 N ATOM 163 CA CYS A 12 -6.938 -6.465 0.221 1.00 0.00 C ATOM 164 C CYS A 12 -8.017 -5.425 0.549 1.00 0.00 C ATOM 165 O CYS A 12 -8.725 -4.963 -0.327 1.00 0.00 O ATOM 166 CB CYS A 12 -5.575 -6.054 0.803 1.00 0.00 C ATOM 167 SG CYS A 12 -4.881 -4.670 -0.143 1.00 0.00 S ATOM 0 HA CYS A 12 -7.276 -7.414 0.636 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -5.689 -5.768 1.849 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -4.890 -6.901 0.777 1.00 0.00 H new ATOM 172 N GLU A 13 -8.154 -5.057 1.800 1.00 0.00 N ATOM 173 CA GLU A 13 -9.192 -4.052 2.180 1.00 0.00 C ATOM 174 C GLU A 13 -8.565 -2.902 2.989 1.00 0.00 C ATOM 175 O GLU A 13 -8.771 -1.735 2.691 1.00 0.00 O ATOM 176 CB GLU A 13 -10.198 -4.844 3.024 1.00 0.00 C ATOM 177 CG GLU A 13 -11.335 -3.933 3.496 1.00 0.00 C ATOM 178 CD GLU A 13 -12.313 -4.743 4.344 1.00 0.00 C ATOM 179 OE1 GLU A 13 -11.955 -5.099 5.455 1.00 0.00 O ATOM 180 OE2 GLU A 13 -13.410 -4.991 3.873 1.00 0.00 O ATOM 0 H GLU A 13 -7.591 -5.410 2.574 1.00 0.00 H new ATOM 0 HA GLU A 13 -9.662 -3.586 1.314 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -10.604 -5.669 2.438 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -9.694 -5.283 3.885 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -10.934 -3.103 4.077 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -11.851 -3.502 2.638 1.00 0.00 H new ATOM 187 N TYR A 14 -7.802 -3.221 4.006 1.00 0.00 N ATOM 188 CA TYR A 14 -7.160 -2.151 4.838 1.00 0.00 C ATOM 189 C TYR A 14 -5.943 -1.568 4.109 1.00 0.00 C ATOM 190 O TYR A 14 -5.174 -2.284 3.493 1.00 0.00 O ATOM 191 CB TYR A 14 -6.732 -2.844 6.139 1.00 0.00 C ATOM 192 CG TYR A 14 -7.790 -2.621 7.194 1.00 0.00 C ATOM 193 CD1 TYR A 14 -9.106 -3.049 6.974 1.00 0.00 C ATOM 194 CD2 TYR A 14 -7.450 -1.993 8.397 1.00 0.00 C ATOM 195 CE1 TYR A 14 -10.082 -2.840 7.954 1.00 0.00 C ATOM 196 CE2 TYR A 14 -8.427 -1.782 9.378 1.00 0.00 C ATOM 197 CZ TYR A 14 -9.743 -2.211 9.160 1.00 0.00 C ATOM 198 OH TYR A 14 -10.707 -2.013 10.133 1.00 0.00 O ATOM 0 H TYR A 14 -7.595 -4.176 4.297 1.00 0.00 H new ATOM 0 HA TYR A 14 -7.841 -1.322 5.031 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -6.592 -3.911 5.967 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -5.775 -2.448 6.478 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -9.367 -3.540 6.048 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -6.434 -1.671 8.569 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -11.098 -3.164 7.781 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -8.166 -1.289 10.303 1.00 0.00 H new ATOM 0 HH TYR A 14 -10.304 -1.565 10.906 1.00 0.00 H new ATOM 208 N HIS A 15 -5.757 -0.273 4.178 1.00 0.00 N ATOM 209 CA HIS A 15 -4.585 0.355 3.487 1.00 0.00 C ATOM 210 C HIS A 15 -3.286 0.135 4.279 1.00 0.00 C ATOM 211 O HIS A 15 -2.241 0.606 3.888 1.00 0.00 O ATOM 212 CB HIS A 15 -4.902 1.856 3.405 1.00 0.00 C ATOM 213 CG HIS A 15 -5.997 2.110 2.402 1.00 0.00 C ATOM 214 ND1 HIS A 15 -7.341 2.062 2.740 1.00 0.00 N ATOM 215 CD2 HIS A 15 -5.961 2.435 1.063 1.00 0.00 C ATOM 216 CE1 HIS A 15 -8.049 2.345 1.631 1.00 0.00 C ATOM 217 NE2 HIS A 15 -7.259 2.582 0.583 1.00 0.00 N ATOM 0 H HIS A 15 -6.363 0.376 4.681 1.00 0.00 H new ATOM 0 HA HIS A 15 -4.432 -0.087 2.503 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -5.206 2.224 4.385 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -4.006 2.408 3.122 1.00 0.00 H new ATOM 0 HD1 HIS A 15 -7.723 1.851 3.662 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -5.063 2.557 0.476 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -9.128 2.376 1.594 1.00 0.00 H new ATOM 225 N ALA A 16 -3.333 -0.567 5.383 1.00 0.00 N ATOM 226 CA ALA A 16 -2.082 -0.792 6.176 1.00 0.00 C ATOM 227 C ALA A 16 -1.458 -2.163 5.871 1.00 0.00 C ATOM 228 O ALA A 16 -0.400 -2.481 6.380 1.00 0.00 O ATOM 229 CB ALA A 16 -2.516 -0.726 7.639 1.00 0.00 C ATOM 0 H ALA A 16 -4.176 -0.992 5.769 1.00 0.00 H new ATOM 0 HA ALA A 16 -1.323 -0.049 5.931 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -1.650 -0.882 8.283 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -2.950 0.252 7.846 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -3.258 -1.501 7.834 1.00 0.00 H new ATOM 235 N ASP A 17 -2.088 -2.976 5.059 1.00 0.00 N ATOM 236 CA ASP A 17 -1.501 -4.319 4.751 1.00 0.00 C ATOM 237 C ASP A 17 -0.180 -4.156 3.993 1.00 0.00 C ATOM 238 O ASP A 17 0.735 -4.938 4.146 1.00 0.00 O ATOM 239 CB ASP A 17 -2.537 -5.033 3.883 1.00 0.00 C ATOM 240 CG ASP A 17 -2.404 -6.538 4.086 1.00 0.00 C ATOM 241 OD1 ASP A 17 -2.807 -7.011 5.134 1.00 0.00 O ATOM 242 OD2 ASP A 17 -1.895 -7.194 3.196 1.00 0.00 O ATOM 0 H ASP A 17 -2.975 -2.771 4.599 1.00 0.00 H new ATOM 0 HA ASP A 17 -1.282 -4.885 5.656 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -3.542 -4.705 4.150 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -2.387 -4.780 2.833 1.00 0.00 H new ATOM 247 N CYS A 18 -0.070 -3.137 3.189 1.00 0.00 N ATOM 248 CA CYS A 18 1.198 -2.904 2.432 1.00 0.00 C ATOM 249 C CYS A 18 1.720 -1.497 2.756 1.00 0.00 C ATOM 250 O CYS A 18 0.952 -0.588 3.005 1.00 0.00 O ATOM 251 CB CYS A 18 0.837 -3.035 0.941 1.00 0.00 C ATOM 252 SG CYS A 18 -0.789 -2.303 0.608 1.00 0.00 S ATOM 0 H CYS A 18 -0.805 -2.450 3.020 1.00 0.00 H new ATOM 0 HA CYS A 18 1.980 -3.616 2.696 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.595 -2.541 0.333 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.834 -4.086 0.654 1.00 0.00 H new ATOM 257 N CYS A 19 3.019 -1.315 2.773 1.00 0.00 N ATOM 258 CA CYS A 19 3.586 0.044 3.110 1.00 0.00 C ATOM 259 C CYS A 19 3.074 1.143 2.168 1.00 0.00 C ATOM 260 O CYS A 19 3.214 2.316 2.457 1.00 0.00 O ATOM 261 CB CYS A 19 5.119 -0.052 3.003 1.00 0.00 C ATOM 262 SG CYS A 19 5.614 -1.276 1.760 1.00 0.00 S ATOM 0 H CYS A 19 3.711 -2.037 2.571 1.00 0.00 H new ATOM 0 HA CYS A 19 3.268 0.317 4.116 1.00 0.00 H new ATOM 0 HB2 CYS A 19 5.530 0.923 2.741 1.00 0.00 H new ATOM 0 HB3 CYS A 19 5.538 -0.324 3.972 1.00 0.00 H new ATOM 0 HG CYS A 19 6.911 -1.328 1.695 1.00 0.00 H new ATOM 267 N ASN A 20 2.477 0.784 1.064 1.00 0.00 N ATOM 268 CA ASN A 20 1.944 1.823 0.127 1.00 0.00 C ATOM 269 C ASN A 20 0.454 2.051 0.425 1.00 0.00 C ATOM 270 O ASN A 20 0.117 2.815 1.308 1.00 0.00 O ATOM 271 CB ASN A 20 2.175 1.305 -1.313 1.00 0.00 C ATOM 272 CG ASN A 20 2.035 -0.219 -1.385 1.00 0.00 C ATOM 273 OD1 ASN A 20 0.975 -0.726 -1.682 1.00 0.00 O ATOM 274 ND2 ASN A 20 3.061 -0.975 -1.098 1.00 0.00 N ATOM 0 H ASN A 20 2.334 -0.181 0.768 1.00 0.00 H new ATOM 0 HA ASN A 20 2.450 2.781 0.247 1.00 0.00 H new ATOM 0 HB2 ASN A 20 1.458 1.771 -1.989 1.00 0.00 H new ATOM 0 HB3 ASN A 20 3.169 1.598 -1.652 1.00 0.00 H new ATOM 0 HD21 ASN A 20 2.969 -1.991 -1.124 1.00 0.00 H new ATOM 0 HD22 ASN A 20 3.954 -0.550 -0.848 1.00 0.00 H new ATOM 281 N CYS A 21 -0.446 1.405 -0.278 1.00 0.00 N ATOM 282 CA CYS A 21 -1.894 1.622 0.025 1.00 0.00 C ATOM 283 C CYS A 21 -2.767 0.502 -0.550 1.00 0.00 C ATOM 284 O CYS A 21 -2.477 -0.061 -1.585 1.00 0.00 O ATOM 285 CB CYS A 21 -2.246 2.962 -0.625 1.00 0.00 C ATOM 286 SG CYS A 21 -2.742 4.142 0.659 1.00 0.00 S ATOM 0 H CYS A 21 -0.246 0.750 -1.034 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.075 1.623 1.100 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.389 3.347 -1.177 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.054 2.829 -1.344 1.00 0.00 H new ATOM 0 HG CYS A 21 -3.040 5.282 0.109 1.00 0.00 H new ATOM 291 N CYS A 22 -3.859 0.207 0.098 1.00 0.00 N ATOM 292 CA CYS A 22 -4.789 -0.840 -0.420 1.00 0.00 C ATOM 293 C CYS A 22 -6.073 -0.150 -0.873 1.00 0.00 C ATOM 294 O CYS A 22 -7.037 -0.074 -0.140 1.00 0.00 O ATOM 295 CB CYS A 22 -5.067 -1.778 0.757 1.00 0.00 C ATOM 296 SG CYS A 22 -6.141 -3.133 0.216 1.00 0.00 S ATOM 0 H CYS A 22 -4.151 0.648 0.970 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.378 -1.396 -1.263 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -4.130 -2.177 1.146 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -5.541 -1.227 1.570 1.00 0.00 H new ATOM 301 N LEU A 23 -6.081 0.375 -2.067 1.00 0.00 N ATOM 302 CA LEU A 23 -7.301 1.087 -2.558 1.00 0.00 C ATOM 303 C LEU A 23 -8.408 0.078 -2.868 1.00 0.00 C ATOM 304 O LEU A 23 -8.309 -1.064 -2.480 1.00 0.00 O ATOM 305 CB LEU A 23 -6.845 1.830 -3.818 1.00 0.00 C ATOM 306 CG LEU A 23 -6.684 3.323 -3.503 1.00 0.00 C ATOM 307 CD1 LEU A 23 -5.542 3.520 -2.502 1.00 0.00 C ATOM 308 CD2 LEU A 23 -6.352 4.085 -4.787 1.00 0.00 C ATOM 0 H LEU A 23 -5.301 0.344 -2.723 1.00 0.00 H new ATOM 0 HA LEU A 23 -7.713 1.776 -1.821 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -5.900 1.419 -4.173 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -7.573 1.693 -4.617 1.00 0.00 H new ATOM 0 HG LEU A 23 -7.615 3.699 -3.079 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -5.431 4.582 -2.281 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -5.767 2.979 -1.583 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -4.614 3.139 -2.929 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -6.238 5.145 -4.562 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -5.423 3.701 -5.208 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -7.159 3.952 -5.508 1.00 0.00 H new ATOM 320 N SER A 24 -9.451 0.518 -3.555 1.00 0.00 N ATOM 321 CA SER A 24 -10.622 -0.370 -3.923 1.00 0.00 C ATOM 322 C SER A 24 -10.463 -1.798 -3.390 1.00 0.00 C ATOM 323 O SER A 24 -11.105 -2.186 -2.433 1.00 0.00 O ATOM 324 CB SER A 24 -10.670 -0.372 -5.458 1.00 0.00 C ATOM 325 OG SER A 24 -9.345 -0.347 -5.987 1.00 0.00 O ATOM 0 H SER A 24 -9.542 1.479 -3.884 1.00 0.00 H new ATOM 0 HA SER A 24 -11.542 0.008 -3.478 1.00 0.00 H new ATOM 0 HB2 SER A 24 -11.195 -1.259 -5.813 1.00 0.00 H new ATOM 0 HB3 SER A 24 -11.229 0.493 -5.814 1.00 0.00 H new ATOM 0 HG SER A 24 -9.384 -0.350 -6.966 1.00 0.00 H new ATOM 331 N GLY A 25 -9.604 -2.568 -3.994 1.00 0.00 N ATOM 332 CA GLY A 25 -9.380 -3.963 -3.520 1.00 0.00 C ATOM 333 C GLY A 25 -8.002 -4.444 -3.975 1.00 0.00 C ATOM 334 O GLY A 25 -7.867 -5.556 -4.437 1.00 0.00 O ATOM 0 H GLY A 25 -9.044 -2.291 -4.800 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -9.450 -4.004 -2.433 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -10.155 -4.621 -3.915 1.00 0.00 H new ATOM 338 N ILE A 26 -6.977 -3.625 -3.838 1.00 0.00 N ATOM 339 CA ILE A 26 -5.591 -4.050 -4.256 1.00 0.00 C ATOM 340 C ILE A 26 -4.537 -3.319 -3.414 1.00 0.00 C ATOM 341 O ILE A 26 -4.693 -2.157 -3.096 1.00 0.00 O ATOM 342 CB ILE A 26 -5.387 -3.649 -5.737 1.00 0.00 C ATOM 343 CG1 ILE A 26 -6.726 -3.440 -6.472 1.00 0.00 C ATOM 344 CG2 ILE A 26 -4.570 -4.739 -6.451 1.00 0.00 C ATOM 345 CD1 ILE A 26 -7.235 -4.768 -7.053 1.00 0.00 C ATOM 0 H ILE A 26 -7.039 -2.682 -3.455 1.00 0.00 H new ATOM 0 HA ILE A 26 -5.485 -5.126 -4.117 1.00 0.00 H new ATOM 0 HB ILE A 26 -4.852 -2.700 -5.755 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -7.465 -3.031 -5.784 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -6.598 -2.711 -7.273 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -4.424 -4.460 -7.495 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -3.600 -4.844 -5.965 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -5.106 -5.687 -6.400 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -8.181 -4.601 -7.568 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -6.502 -5.161 -7.758 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -7.383 -5.485 -6.246 1.00 0.00 H new ATOM 357 N CYS A 27 -3.456 -3.976 -3.075 1.00 0.00 N ATOM 358 CA CYS A 27 -2.388 -3.293 -2.277 1.00 0.00 C ATOM 359 C CYS A 27 -1.319 -2.720 -3.217 1.00 0.00 C ATOM 360 O CYS A 27 -0.448 -3.432 -3.684 1.00 0.00 O ATOM 361 CB CYS A 27 -1.787 -4.371 -1.368 1.00 0.00 C ATOM 362 SG CYS A 27 -2.013 -3.891 0.366 1.00 0.00 S ATOM 0 H CYS A 27 -3.266 -4.949 -3.314 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.785 -2.463 -1.693 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.268 -5.331 -1.557 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.727 -4.497 -1.587 1.00 0.00 H new ATOM 367 N ALA A 28 -1.384 -1.446 -3.495 1.00 0.00 N ATOM 368 CA ALA A 28 -0.378 -0.802 -4.399 1.00 0.00 C ATOM 369 C ALA A 28 -0.375 0.721 -4.181 1.00 0.00 C ATOM 370 O ALA A 28 -1.337 1.269 -3.676 1.00 0.00 O ATOM 371 CB ALA A 28 -0.842 -1.139 -5.820 1.00 0.00 C ATOM 0 H ALA A 28 -2.098 -0.814 -3.132 1.00 0.00 H new ATOM 0 HA ALA A 28 0.635 -1.156 -4.209 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -0.153 -0.700 -6.541 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -0.862 -2.221 -5.949 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -1.842 -0.736 -5.982 1.00 0.00 H new