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 :FLIP no HD1:sc= -4.31! C(o=-7.4!,f=-5.6!) USER MOD Set 1.2: A 21 CYS SG : rot -37:sc= -1.27 USER MOD Single : A 6 LYS NZ :NH3+ 173:sc= 1.14 (180deg=1.02) 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 :FLIP amide:sc= -0.826 F(o=-3.6!,f=-0.83) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 66 N LYS A 6 4.749 -5.617 2.765 1.00 0.00 N ATOM 67 CA LYS A 6 3.808 -6.774 2.785 1.00 0.00 C ATOM 68 C LYS A 6 3.766 -7.439 1.404 1.00 0.00 C ATOM 69 O LYS A 6 4.261 -8.535 1.223 1.00 0.00 O ATOM 70 CB LYS A 6 2.447 -6.172 3.156 1.00 0.00 C ATOM 71 CG LYS A 6 2.567 -5.418 4.487 1.00 0.00 C ATOM 72 CD LYS A 6 1.468 -5.886 5.449 1.00 0.00 C ATOM 73 CE LYS A 6 1.929 -7.146 6.191 1.00 0.00 C ATOM 74 NZ LYS A 6 1.302 -7.059 7.540 1.00 0.00 N ATOM 0 HA LYS A 6 4.107 -7.547 3.493 1.00 0.00 H new ATOM 0 HB2 LYS A 6 2.111 -5.495 2.371 1.00 0.00 H new ATOM 0 HB3 LYS A 6 1.699 -6.960 3.239 1.00 0.00 H new ATOM 0 HG2 LYS A 6 3.548 -5.594 4.928 1.00 0.00 H new ATOM 0 HG3 LYS A 6 2.481 -4.345 4.317 1.00 0.00 H new ATOM 0 HD2 LYS A 6 1.237 -5.096 6.164 1.00 0.00 H new ATOM 0 HD3 LYS A 6 0.552 -6.093 4.896 1.00 0.00 H new ATOM 0 HE2 LYS A 6 1.613 -8.048 5.668 1.00 0.00 H new ATOM 0 HE3 LYS A 6 3.016 -7.184 6.264 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 1.475 -7.942 8.061 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 1.715 -6.261 8.064 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 0.277 -6.913 7.438 1.00 0.00 H new ATOM 88 N ALA A 7 3.186 -6.778 0.436 1.00 0.00 N ATOM 89 CA ALA A 7 3.105 -7.351 -0.947 1.00 0.00 C ATOM 90 C ALA A 7 2.363 -6.387 -1.879 1.00 0.00 C ATOM 91 O ALA A 7 1.559 -5.585 -1.438 1.00 0.00 O ATOM 92 CB ALA A 7 2.307 -8.655 -0.805 1.00 0.00 C ATOM 0 H ALA A 7 2.760 -5.857 0.543 1.00 0.00 H new ATOM 0 HA ALA A 7 4.095 -7.520 -1.371 1.00 0.00 H new ATOM 0 HB1 ALA A 7 2.208 -9.129 -1.781 1.00 0.00 H new ATOM 0 HB2 ALA A 7 2.829 -9.329 -0.125 1.00 0.00 H new ATOM 0 HB3 ALA A 7 1.316 -8.434 -0.407 1.00 0.00 H new ATOM 98 N ASP A 8 2.602 -6.475 -3.163 1.00 0.00 N ATOM 99 CA ASP A 8 1.897 -5.596 -4.131 1.00 0.00 C ATOM 100 C ASP A 8 0.948 -6.446 -4.986 1.00 0.00 C ATOM 101 O ASP A 8 1.113 -7.647 -5.106 1.00 0.00 O ATOM 102 CB ASP A 8 2.999 -4.942 -4.989 1.00 0.00 C ATOM 103 CG ASP A 8 3.638 -5.977 -5.921 1.00 0.00 C ATOM 104 OD1 ASP A 8 4.438 -6.765 -5.447 1.00 0.00 O ATOM 105 OD2 ASP A 8 3.321 -5.966 -7.094 1.00 0.00 O ATOM 0 H ASP A 8 3.264 -7.128 -3.582 1.00 0.00 H new ATOM 0 HA ASP A 8 1.293 -4.832 -3.642 1.00 0.00 H new ATOM 0 HB2 ASP A 8 2.575 -4.127 -5.576 1.00 0.00 H new ATOM 0 HB3 ASP A 8 3.761 -4.506 -4.343 1.00 0.00 H new ATOM 110 N GLU A 9 -0.058 -5.825 -5.543 1.00 0.00 N ATOM 111 CA GLU A 9 -1.075 -6.557 -6.379 1.00 0.00 C ATOM 112 C GLU A 9 -1.935 -7.505 -5.509 1.00 0.00 C ATOM 113 O GLU A 9 -2.835 -8.157 -6.001 1.00 0.00 O ATOM 114 CB GLU A 9 -0.273 -7.356 -7.419 1.00 0.00 C ATOM 115 CG GLU A 9 -1.146 -7.628 -8.651 1.00 0.00 C ATOM 116 CD GLU A 9 -0.964 -9.080 -9.094 1.00 0.00 C ATOM 117 OE1 GLU A 9 -1.568 -9.948 -8.490 1.00 0.00 O ATOM 118 OE2 GLU A 9 -0.223 -9.301 -10.033 1.00 0.00 O ATOM 0 H GLU A 9 -0.227 -4.823 -5.456 1.00 0.00 H new ATOM 0 HA GLU A 9 -1.766 -5.860 -6.854 1.00 0.00 H new ATOM 0 HB2 GLU A 9 0.619 -6.800 -7.709 1.00 0.00 H new ATOM 0 HB3 GLU A 9 0.065 -8.298 -6.986 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -2.193 -7.436 -8.417 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -0.871 -6.952 -9.461 1.00 0.00 H new ATOM 125 N LYS A 10 -1.690 -7.581 -4.219 1.00 0.00 N ATOM 126 CA LYS A 10 -2.518 -8.478 -3.361 1.00 0.00 C ATOM 127 C LYS A 10 -3.737 -7.709 -2.857 1.00 0.00 C ATOM 128 O LYS A 10 -3.599 -6.646 -2.276 1.00 0.00 O ATOM 129 CB LYS A 10 -1.613 -8.896 -2.198 1.00 0.00 C ATOM 130 CG LYS A 10 -0.665 -10.009 -2.664 1.00 0.00 C ATOM 131 CD LYS A 10 -1.181 -11.370 -2.175 1.00 0.00 C ATOM 132 CE LYS A 10 -0.606 -12.493 -3.054 1.00 0.00 C ATOM 133 NZ LYS A 10 -0.590 -13.706 -2.182 1.00 0.00 N ATOM 0 H LYS A 10 -0.958 -7.064 -3.732 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.883 -9.352 -3.901 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -1.040 -8.040 -1.843 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -2.217 -9.245 -1.360 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -0.593 -10.006 -3.752 1.00 0.00 H new ATOM 0 HG3 LYS A 10 0.338 -9.830 -2.278 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -0.893 -11.526 -1.135 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -2.270 -11.390 -2.210 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -1.221 -12.653 -3.940 1.00 0.00 H new ATOM 0 HE3 LYS A 10 0.397 -12.246 -3.402 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -0.209 -14.513 -2.716 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 0.009 -13.528 -1.350 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -1.558 -13.923 -1.871 1.00 0.00 H new ATOM 162 N CYS A 12 -6.541 -6.471 -0.569 1.00 0.00 N ATOM 163 CA CYS A 12 -6.741 -6.399 0.913 1.00 0.00 C ATOM 164 C CYS A 12 -7.845 -5.372 1.215 1.00 0.00 C ATOM 165 O CYS A 12 -8.410 -4.790 0.307 1.00 0.00 O ATOM 166 CB CYS A 12 -5.377 -5.971 1.481 1.00 0.00 C ATOM 167 SG CYS A 12 -5.379 -4.203 1.903 1.00 0.00 S ATOM 0 HA CYS A 12 -7.058 -7.342 1.358 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -5.146 -6.561 2.368 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -4.594 -6.174 0.750 1.00 0.00 H new ATOM 172 N GLU A 13 -8.163 -5.141 2.469 1.00 0.00 N ATOM 173 CA GLU A 13 -9.242 -4.148 2.786 1.00 0.00 C ATOM 174 C GLU A 13 -8.690 -2.933 3.547 1.00 0.00 C ATOM 175 O GLU A 13 -9.075 -1.812 3.281 1.00 0.00 O ATOM 176 CB GLU A 13 -10.296 -4.894 3.621 1.00 0.00 C ATOM 177 CG GLU A 13 -9.638 -5.823 4.652 1.00 0.00 C ATOM 178 CD GLU A 13 -10.716 -6.422 5.556 1.00 0.00 C ATOM 179 OE1 GLU A 13 -11.653 -5.716 5.889 1.00 0.00 O ATOM 180 OE2 GLU A 13 -10.591 -7.583 5.897 1.00 0.00 O ATOM 0 H GLU A 13 -7.729 -5.590 3.276 1.00 0.00 H new ATOM 0 HA GLU A 13 -9.678 -3.753 1.868 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -10.934 -4.173 4.133 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -10.939 -5.477 2.962 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -9.090 -6.617 4.145 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -8.914 -5.268 5.249 1.00 0.00 H new ATOM 187 N TYR A 14 -7.800 -3.130 4.487 1.00 0.00 N ATOM 188 CA TYR A 14 -7.249 -1.958 5.241 1.00 0.00 C ATOM 189 C TYR A 14 -5.915 -1.516 4.637 1.00 0.00 C ATOM 190 O TYR A 14 -4.998 -2.300 4.495 1.00 0.00 O ATOM 191 CB TYR A 14 -7.051 -2.452 6.675 1.00 0.00 C ATOM 192 CG TYR A 14 -8.397 -2.750 7.297 1.00 0.00 C ATOM 193 CD1 TYR A 14 -9.196 -1.709 7.776 1.00 0.00 C ATOM 194 CD2 TYR A 14 -8.835 -4.073 7.395 1.00 0.00 C ATOM 195 CE1 TYR A 14 -10.440 -1.992 8.355 1.00 0.00 C ATOM 196 CE2 TYR A 14 -10.077 -4.358 7.974 1.00 0.00 C ATOM 197 CZ TYR A 14 -10.880 -3.321 8.453 1.00 0.00 C ATOM 198 OH TYR A 14 -12.104 -3.602 9.027 1.00 0.00 O ATOM 0 H TYR A 14 -7.433 -4.040 4.764 1.00 0.00 H new ATOM 0 HA TYR A 14 -7.917 -1.098 5.199 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -6.430 -3.348 6.680 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -6.527 -1.698 7.262 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -8.855 -0.687 7.700 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -8.215 -4.876 7.024 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -11.059 -1.189 8.725 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -10.415 -5.381 8.050 1.00 0.00 H new ATOM 0 HH TYR A 14 -12.256 -4.570 9.015 1.00 0.00 H new ATOM 208 N HIS A 15 -5.800 -0.258 4.287 1.00 0.00 N ATOM 209 CA HIS A 15 -4.516 0.246 3.695 1.00 0.00 C ATOM 210 C HIS A 15 -3.352 -0.014 4.664 1.00 0.00 C ATOM 211 O HIS A 15 -2.216 -0.139 4.249 1.00 0.00 O ATOM 212 CB HIS A 15 -4.696 1.762 3.504 1.00 0.00 C ATOM 213 CG HIS A 15 -5.721 2.048 2.434 1.00 0.00 C ATOM 214 ND1 HIS A 15 -5.613 2.294 1.082 1.00 0.00 N flip ATOM 215 CD2 HIS A 15 -7.072 2.150 2.721 1.00 0.00 C flip ATOM 216 CE1 HIS A 15 -6.874 2.537 0.549 1.00 0.00 C flip ATOM 217 NE2 HIS A 15 -7.712 2.443 1.578 1.00 0.00 N flip ATOM 0 H HIS A 15 -6.536 0.442 4.384 1.00 0.00 H new ATOM 0 HA HIS A 15 -4.291 -0.256 2.754 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -5.008 2.217 4.444 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -3.743 2.215 3.231 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -7.529 2.018 3.691 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -7.120 2.755 -0.480 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -8.721 2.578 1.507 1.00 0.00 H new ATOM 225 N ALA A 16 -3.635 -0.067 5.949 1.00 0.00 N ATOM 226 CA ALA A 16 -2.564 -0.292 6.978 1.00 0.00 C ATOM 227 C ALA A 16 -1.684 -1.512 6.654 1.00 0.00 C ATOM 228 O ALA A 16 -0.480 -1.467 6.830 1.00 0.00 O ATOM 229 CB ALA A 16 -3.311 -0.525 8.293 1.00 0.00 C ATOM 0 H ALA A 16 -4.575 0.038 6.332 1.00 0.00 H new ATOM 0 HA ALA A 16 -1.888 0.562 7.017 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -2.592 -0.697 9.094 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -3.914 0.352 8.529 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -3.959 -1.396 8.194 1.00 0.00 H new ATOM 235 N ASP A 17 -2.260 -2.598 6.191 1.00 0.00 N ATOM 236 CA ASP A 17 -1.423 -3.810 5.878 1.00 0.00 C ATOM 237 C ASP A 17 -0.645 -3.613 4.566 1.00 0.00 C ATOM 238 O ASP A 17 -0.656 -4.457 3.691 1.00 0.00 O ATOM 239 CB ASP A 17 -2.412 -4.978 5.746 1.00 0.00 C ATOM 240 CG ASP A 17 -1.698 -6.292 6.064 1.00 0.00 C ATOM 241 OD1 ASP A 17 -1.180 -6.416 7.160 1.00 0.00 O ATOM 242 OD2 ASP A 17 -1.666 -7.153 5.201 1.00 0.00 O ATOM 0 H ASP A 17 -3.260 -2.701 6.017 1.00 0.00 H new ATOM 0 HA ASP A 17 -0.683 -3.994 6.657 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -3.252 -4.835 6.426 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -2.821 -5.009 4.736 1.00 0.00 H new ATOM 247 N CYS A 18 0.028 -2.500 4.426 1.00 0.00 N ATOM 248 CA CYS A 18 0.816 -2.223 3.183 1.00 0.00 C ATOM 249 C CYS A 18 1.462 -0.833 3.300 1.00 0.00 C ATOM 250 O CYS A 18 0.781 0.143 3.544 1.00 0.00 O ATOM 251 CB CYS A 18 -0.212 -2.244 2.041 1.00 0.00 C ATOM 252 SG CYS A 18 0.245 -3.515 0.829 1.00 0.00 S ATOM 0 H CYS A 18 0.067 -1.761 5.128 1.00 0.00 H new ATOM 0 HA CYS A 18 1.612 -2.948 3.016 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.207 -2.447 2.438 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.255 -1.267 1.559 1.00 0.00 H new ATOM 257 N CYS A 19 2.760 -0.729 3.143 1.00 0.00 N ATOM 258 CA CYS A 19 3.418 0.616 3.266 1.00 0.00 C ATOM 259 C CYS A 19 2.885 1.583 2.200 1.00 0.00 C ATOM 260 O CYS A 19 2.723 2.759 2.456 1.00 0.00 O ATOM 261 CB CYS A 19 4.917 0.371 3.100 1.00 0.00 C ATOM 262 SG CYS A 19 5.500 -0.661 4.469 1.00 0.00 S ATOM 0 H CYS A 19 3.388 -1.506 2.937 1.00 0.00 H new ATOM 0 HA CYS A 19 3.205 1.079 4.229 1.00 0.00 H new ATOM 0 HB2 CYS A 19 5.115 -0.120 2.147 1.00 0.00 H new ATOM 0 HB3 CYS A 19 5.455 1.319 3.088 1.00 0.00 H new ATOM 0 HG CYS A 19 6.775 -0.878 4.337 1.00 0.00 H new ATOM 267 N ASN A 20 2.598 1.097 1.014 1.00 0.00 N ATOM 268 CA ASN A 20 2.047 1.999 -0.050 1.00 0.00 C ATOM 269 C ASN A 20 0.553 2.258 0.236 1.00 0.00 C ATOM 270 O ASN A 20 0.203 2.708 1.305 1.00 0.00 O ATOM 271 CB ASN A 20 2.278 1.279 -1.401 1.00 0.00 C ATOM 272 CG ASN A 20 1.765 -0.177 -1.400 1.00 0.00 C ATOM 273 OD1 ASN A 20 0.968 -0.618 -0.464 1.00 0.00 O flip ATOM 274 ND2 ASN A 20 2.104 -0.933 -2.283 1.00 0.00 N flip ATOM 0 H ASN A 20 2.720 0.123 0.738 1.00 0.00 H new ATOM 0 HA ASN A 20 2.536 2.973 -0.074 1.00 0.00 H new ATOM 0 HB2 ASN A 20 1.777 1.835 -2.194 1.00 0.00 H new ATOM 0 HB3 ASN A 20 3.343 1.284 -1.632 1.00 0.00 H new ATOM 0 HD21 ASN A 20 2.726 -0.607 -3.023 1.00 0.00 H new ATOM 0 HD22 ASN A 20 1.768 -1.896 -2.287 1.00 0.00 H new ATOM 281 N CYS A 21 -0.341 1.971 -0.675 1.00 0.00 N ATOM 282 CA CYS A 21 -1.784 2.220 -0.378 1.00 0.00 C ATOM 283 C CYS A 21 -2.662 1.086 -0.918 1.00 0.00 C ATOM 284 O CYS A 21 -2.697 0.834 -2.104 1.00 0.00 O ATOM 285 CB CYS A 21 -2.110 3.532 -1.082 1.00 0.00 C ATOM 286 SG CYS A 21 -3.424 4.384 -0.169 1.00 0.00 S ATOM 0 H CYS A 21 -0.140 1.582 -1.596 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.973 2.269 0.694 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.221 4.161 -1.136 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.428 3.340 -2.107 1.00 0.00 H new ATOM 0 HG CYS A 21 -4.274 3.511 0.284 1.00 0.00 H new ATOM 291 N CYS A 22 -3.386 0.414 -0.055 1.00 0.00 N ATOM 292 CA CYS A 22 -4.276 -0.693 -0.531 1.00 0.00 C ATOM 293 C CYS A 22 -5.565 -0.087 -1.099 1.00 0.00 C ATOM 294 O CYS A 22 -6.592 -0.063 -0.447 1.00 0.00 O ATOM 295 CB CYS A 22 -4.575 -1.539 0.708 1.00 0.00 C ATOM 296 SG CYS A 22 -4.667 -3.292 0.246 1.00 0.00 S ATOM 0 H CYS A 22 -3.400 0.582 0.951 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.818 -1.295 -1.316 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -3.797 -1.391 1.457 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -5.516 -1.222 1.158 1.00 0.00 H new ATOM 301 N LEU A 23 -5.509 0.413 -2.300 1.00 0.00 N ATOM 302 CA LEU A 23 -6.717 1.042 -2.912 1.00 0.00 C ATOM 303 C LEU A 23 -7.659 -0.032 -3.463 1.00 0.00 C ATOM 304 O LEU A 23 -7.376 -1.198 -3.337 1.00 0.00 O ATOM 305 CB LEU A 23 -6.175 1.940 -4.028 1.00 0.00 C ATOM 306 CG LEU A 23 -6.296 3.410 -3.602 1.00 0.00 C ATOM 307 CD1 LEU A 23 -5.577 3.639 -2.272 1.00 0.00 C ATOM 308 CD2 LEU A 23 -5.651 4.301 -4.658 1.00 0.00 C ATOM 0 H LEU A 23 -4.676 0.414 -2.889 1.00 0.00 H new ATOM 0 HA LEU A 23 -7.300 1.613 -2.189 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -5.133 1.694 -4.234 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -6.731 1.770 -4.950 1.00 0.00 H new ATOM 0 HG LEU A 23 -7.353 3.653 -3.493 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -5.671 4.686 -1.983 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -6.024 3.008 -1.503 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -4.522 3.386 -2.380 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -5.737 5.345 -4.355 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -4.598 4.039 -4.761 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -6.156 4.157 -5.613 1.00 0.00 H new ATOM 320 N SER A 24 -8.765 0.378 -4.061 1.00 0.00 N ATOM 321 CA SER A 24 -9.805 -0.565 -4.630 1.00 0.00 C ATOM 322 C SER A 24 -9.522 -2.063 -4.370 1.00 0.00 C ATOM 323 O SER A 24 -9.473 -2.859 -5.292 1.00 0.00 O ATOM 324 CB SER A 24 -9.793 -0.274 -6.133 1.00 0.00 C ATOM 325 OG SER A 24 -10.577 0.886 -6.398 1.00 0.00 O ATOM 0 H SER A 24 -8.998 1.363 -4.183 1.00 0.00 H new ATOM 0 HA SER A 24 -10.768 -0.394 -4.149 1.00 0.00 H new ATOM 0 HB2 SER A 24 -8.770 -0.121 -6.477 1.00 0.00 H new ATOM 0 HB3 SER A 24 -10.190 -1.128 -6.683 1.00 0.00 H new ATOM 0 HG SER A 24 -10.568 1.074 -7.360 1.00 0.00 H new ATOM 331 N GLY A 25 -9.391 -2.454 -3.119 1.00 0.00 N ATOM 332 CA GLY A 25 -9.158 -3.894 -2.781 1.00 0.00 C ATOM 333 C GLY A 25 -7.818 -4.418 -3.332 1.00 0.00 C ATOM 334 O GLY A 25 -7.723 -5.575 -3.677 1.00 0.00 O ATOM 0 H GLY A 25 -9.437 -1.829 -2.314 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -9.175 -4.017 -1.698 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -9.973 -4.495 -3.184 1.00 0.00 H new ATOM 338 N ILE A 26 -6.783 -3.615 -3.395 1.00 0.00 N ATOM 339 CA ILE A 26 -5.464 -4.127 -3.911 1.00 0.00 C ATOM 340 C ILE A 26 -4.300 -3.367 -3.266 1.00 0.00 C ATOM 341 O ILE A 26 -4.394 -2.185 -3.011 1.00 0.00 O ATOM 342 CB ILE A 26 -5.413 -3.863 -5.432 1.00 0.00 C ATOM 343 CG1 ILE A 26 -6.807 -3.611 -6.037 1.00 0.00 C ATOM 344 CG2 ILE A 26 -4.774 -5.070 -6.120 1.00 0.00 C ATOM 345 CD1 ILE A 26 -7.493 -4.944 -6.369 1.00 0.00 C ATOM 0 H ILE A 26 -6.789 -2.634 -3.115 1.00 0.00 H new ATOM 0 HA ILE A 26 -5.376 -5.188 -3.678 1.00 0.00 H new ATOM 0 HB ILE A 26 -4.824 -2.960 -5.593 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -7.419 -3.044 -5.335 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -6.715 -3.007 -6.940 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -4.732 -4.896 -7.195 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -3.764 -5.215 -5.736 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -5.370 -5.961 -5.920 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -8.477 -4.750 -6.796 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -6.888 -5.495 -7.088 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -7.602 -5.534 -5.459 1.00 0.00 H new ATOM 357 N CYS A 27 -3.189 -4.022 -3.047 1.00 0.00 N ATOM 358 CA CYS A 27 -2.012 -3.309 -2.463 1.00 0.00 C ATOM 359 C CYS A 27 -1.159 -2.725 -3.594 1.00 0.00 C ATOM 360 O CYS A 27 -0.338 -3.407 -4.173 1.00 0.00 O ATOM 361 CB CYS A 27 -1.227 -4.369 -1.685 1.00 0.00 C ATOM 362 SG CYS A 27 -1.525 -4.151 0.092 1.00 0.00 S ATOM 0 H CYS A 27 -3.045 -5.012 -3.245 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.307 -2.485 -1.814 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.534 -5.367 -1.997 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.162 -4.281 -1.901 1.00 0.00 H new ATOM 367 N ALA A 28 -1.365 -1.477 -3.932 1.00 0.00 N ATOM 368 CA ALA A 28 -0.585 -0.855 -5.046 1.00 0.00 C ATOM 369 C ALA A 28 0.033 0.485 -4.613 1.00 0.00 C ATOM 370 O ALA A 28 -0.182 0.949 -3.506 1.00 0.00 O ATOM 371 CB ALA A 28 -1.623 -0.632 -6.148 1.00 0.00 C ATOM 0 H ALA A 28 -2.042 -0.860 -3.483 1.00 0.00 H new ATOM 0 HA ALA A 28 0.247 -1.482 -5.366 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -1.142 -0.176 -7.014 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -2.058 -1.589 -6.437 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -2.409 0.028 -5.780 1.00 0.00 H new