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 Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 138:sc= 1.14 (180deg=0.826) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HE2:sc= -6.21! C(o=-6.2!,f=-9.7!) USER MOD Single : A 19 CYS SG : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc= -0.704 X(o=-0.7,f=-0.23) USER MOD Single : A 21 CYS SG : rot 43:sc= 0.256 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 66 N LYS A 6 4.466 -5.608 2.943 1.00 0.00 N ATOM 67 CA LYS A 6 3.443 -6.697 2.924 1.00 0.00 C ATOM 68 C LYS A 6 3.412 -7.348 1.538 1.00 0.00 C ATOM 69 O LYS A 6 3.870 -8.460 1.362 1.00 0.00 O ATOM 70 CB LYS A 6 2.107 -6.015 3.249 1.00 0.00 C ATOM 71 CG LYS A 6 2.194 -5.352 4.628 1.00 0.00 C ATOM 72 CD LYS A 6 1.476 -6.222 5.668 1.00 0.00 C ATOM 73 CE LYS A 6 2.492 -6.778 6.675 1.00 0.00 C ATOM 74 NZ LYS A 6 1.824 -7.957 7.294 1.00 0.00 N ATOM 0 HA LYS A 6 3.661 -7.487 3.643 1.00 0.00 H new ATOM 0 HB2 LYS A 6 1.873 -5.269 2.489 1.00 0.00 H new ATOM 0 HB3 LYS A 6 1.300 -6.747 3.236 1.00 0.00 H new ATOM 0 HG2 LYS A 6 3.238 -5.217 4.912 1.00 0.00 H new ATOM 0 HG3 LYS A 6 1.742 -4.361 4.595 1.00 0.00 H new ATOM 0 HD2 LYS A 6 0.720 -5.633 6.188 1.00 0.00 H new ATOM 0 HD3 LYS A 6 0.956 -7.042 5.172 1.00 0.00 H new ATOM 0 HE2 LYS A 6 3.420 -7.066 6.180 1.00 0.00 H new ATOM 0 HE3 LYS A 6 2.750 -6.032 7.427 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 2.460 -8.389 7.994 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 0.948 -7.652 7.764 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 1.597 -8.654 6.556 1.00 0.00 H new ATOM 88 N ALA A 7 2.881 -6.665 0.554 1.00 0.00 N ATOM 89 CA ALA A 7 2.827 -7.244 -0.828 1.00 0.00 C ATOM 90 C ALA A 7 2.324 -6.202 -1.832 1.00 0.00 C ATOM 91 O ALA A 7 1.951 -5.102 -1.466 1.00 0.00 O ATOM 92 CB ALA A 7 1.838 -8.412 -0.742 1.00 0.00 C ATOM 0 H ALA A 7 2.482 -5.731 0.646 1.00 0.00 H new ATOM 0 HA ALA A 7 3.812 -7.564 -1.167 1.00 0.00 H new ATOM 0 HB1 ALA A 7 1.748 -8.885 -1.720 1.00 0.00 H new ATOM 0 HB2 ALA A 7 2.199 -9.142 -0.018 1.00 0.00 H new ATOM 0 HB3 ALA A 7 0.863 -8.041 -0.427 1.00 0.00 H new ATOM 98 N ASP A 8 2.283 -6.559 -3.088 1.00 0.00 N ATOM 99 CA ASP A 8 1.787 -5.631 -4.145 1.00 0.00 C ATOM 100 C ASP A 8 0.872 -6.407 -5.088 1.00 0.00 C ATOM 101 O ASP A 8 0.906 -7.622 -5.109 1.00 0.00 O ATOM 102 CB ASP A 8 3.036 -5.126 -4.881 1.00 0.00 C ATOM 103 CG ASP A 8 2.634 -4.250 -6.069 1.00 0.00 C ATOM 104 OD1 ASP A 8 1.792 -3.387 -5.892 1.00 0.00 O ATOM 105 OD2 ASP A 8 3.185 -4.448 -7.140 1.00 0.00 O ATOM 0 H ASP A 8 2.578 -7.473 -3.432 1.00 0.00 H new ATOM 0 HA ASP A 8 1.217 -4.795 -3.740 1.00 0.00 H new ATOM 0 HB2 ASP A 8 3.664 -4.556 -4.196 1.00 0.00 H new ATOM 0 HB3 ASP A 8 3.629 -5.972 -5.228 1.00 0.00 H new ATOM 110 N GLU A 9 0.034 -5.715 -5.827 1.00 0.00 N ATOM 111 CA GLU A 9 -0.939 -6.379 -6.768 1.00 0.00 C ATOM 112 C GLU A 9 -1.704 -7.514 -6.057 1.00 0.00 C ATOM 113 O GLU A 9 -2.239 -8.413 -6.684 1.00 0.00 O ATOM 114 CB GLU A 9 -0.124 -6.893 -7.981 1.00 0.00 C ATOM 115 CG GLU A 9 0.611 -8.208 -7.660 1.00 0.00 C ATOM 116 CD GLU A 9 0.519 -9.175 -8.842 1.00 0.00 C ATOM 117 OE1 GLU A 9 1.209 -8.963 -9.822 1.00 0.00 O ATOM 118 OE2 GLU A 9 -0.225 -10.137 -8.736 1.00 0.00 O ATOM 0 H GLU A 9 -0.020 -4.696 -5.820 1.00 0.00 H new ATOM 0 HA GLU A 9 -1.698 -5.674 -7.107 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -0.792 -7.047 -8.829 1.00 0.00 H new ATOM 0 HB3 GLU A 9 0.600 -6.135 -8.280 1.00 0.00 H new ATOM 0 HG2 GLU A 9 1.657 -8.001 -7.432 1.00 0.00 H new ATOM 0 HG3 GLU A 9 0.176 -8.667 -6.772 1.00 0.00 H new ATOM 125 N LYS A 10 -1.785 -7.450 -4.751 1.00 0.00 N ATOM 126 CA LYS A 10 -2.523 -8.486 -3.982 1.00 0.00 C ATOM 127 C LYS A 10 -3.659 -7.805 -3.219 1.00 0.00 C ATOM 128 O LYS A 10 -3.476 -6.732 -2.665 1.00 0.00 O ATOM 129 CB LYS A 10 -1.492 -9.098 -3.024 1.00 0.00 C ATOM 130 CG LYS A 10 -1.254 -10.569 -3.387 1.00 0.00 C ATOM 131 CD LYS A 10 -0.593 -10.667 -4.769 1.00 0.00 C ATOM 132 CE LYS A 10 -1.519 -11.417 -5.739 1.00 0.00 C ATOM 133 NZ LYS A 10 -0.645 -11.864 -6.861 1.00 0.00 N ATOM 0 H LYS A 10 -1.365 -6.714 -4.183 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.965 -9.259 -4.612 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -0.555 -8.544 -3.081 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -1.846 -9.020 -1.996 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -0.619 -11.039 -2.636 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.200 -11.110 -3.388 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -0.382 -9.669 -5.152 1.00 0.00 H new ATOM 0 HD3 LYS A 10 0.362 -11.186 -4.689 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -1.994 -12.267 -5.249 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -2.318 -10.769 -6.099 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -0.895 -12.837 -7.129 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -0.779 -11.234 -7.678 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 0.350 -11.833 -6.560 1.00 0.00 H new ATOM 162 N CYS A 12 -6.493 -6.832 -0.447 1.00 0.00 N ATOM 163 CA CYS A 12 -6.419 -6.637 1.031 1.00 0.00 C ATOM 164 C CYS A 12 -7.721 -5.972 1.493 1.00 0.00 C ATOM 165 O CYS A 12 -8.604 -5.726 0.694 1.00 0.00 O ATOM 166 CB CYS A 12 -5.224 -5.707 1.252 1.00 0.00 C ATOM 167 SG CYS A 12 -5.400 -4.252 0.192 1.00 0.00 S ATOM 0 HA CYS A 12 -6.299 -7.567 1.587 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -5.171 -5.406 2.298 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -4.295 -6.228 1.023 1.00 0.00 H new ATOM 172 N GLU A 13 -7.859 -5.663 2.757 1.00 0.00 N ATOM 173 CA GLU A 13 -9.125 -5.009 3.217 1.00 0.00 C ATOM 174 C GLU A 13 -8.892 -3.528 3.560 1.00 0.00 C ATOM 175 O GLU A 13 -9.724 -2.685 3.268 1.00 0.00 O ATOM 176 CB GLU A 13 -9.611 -5.802 4.440 1.00 0.00 C ATOM 177 CG GLU A 13 -8.466 -6.052 5.438 1.00 0.00 C ATOM 178 CD GLU A 13 -9.039 -6.612 6.747 1.00 0.00 C ATOM 179 OE1 GLU A 13 -9.747 -7.604 6.689 1.00 0.00 O ATOM 180 OE2 GLU A 13 -8.755 -6.042 7.786 1.00 0.00 O ATOM 0 H GLU A 13 -7.162 -5.831 3.483 1.00 0.00 H new ATOM 0 HA GLU A 13 -9.878 -5.020 2.429 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -10.414 -5.255 4.935 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -10.027 -6.756 4.115 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -7.747 -6.753 5.014 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -7.929 -5.123 5.632 1.00 0.00 H new ATOM 187 N TYR A 14 -7.778 -3.195 4.168 1.00 0.00 N ATOM 188 CA TYR A 14 -7.518 -1.761 4.519 1.00 0.00 C ATOM 189 C TYR A 14 -6.140 -1.313 4.010 1.00 0.00 C ATOM 190 O TYR A 14 -5.376 -2.102 3.486 1.00 0.00 O ATOM 191 CB TYR A 14 -7.585 -1.709 6.051 1.00 0.00 C ATOM 192 CG TYR A 14 -9.035 -1.669 6.480 1.00 0.00 C ATOM 193 CD1 TYR A 14 -9.794 -0.508 6.279 1.00 0.00 C ATOM 194 CD2 TYR A 14 -9.625 -2.794 7.071 1.00 0.00 C ATOM 195 CE1 TYR A 14 -11.135 -0.472 6.668 1.00 0.00 C ATOM 196 CE2 TYR A 14 -10.968 -2.757 7.462 1.00 0.00 C ATOM 197 CZ TYR A 14 -11.722 -1.595 7.260 1.00 0.00 C ATOM 198 OH TYR A 14 -13.046 -1.553 7.636 1.00 0.00 O ATOM 0 H TYR A 14 -7.042 -3.849 4.435 1.00 0.00 H new ATOM 0 HA TYR A 14 -8.242 -1.089 4.058 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -7.090 -2.580 6.479 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -7.059 -0.829 6.421 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -9.341 0.360 5.823 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -9.043 -3.690 7.225 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -11.719 0.423 6.512 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -11.422 -3.624 7.919 1.00 0.00 H new ATOM 0 HH TYR A 14 -13.301 -2.413 8.031 1.00 0.00 H new ATOM 208 N HIS A 15 -5.830 -0.048 4.151 1.00 0.00 N ATOM 209 CA HIS A 15 -4.510 0.470 3.669 1.00 0.00 C ATOM 210 C HIS A 15 -3.412 0.241 4.717 1.00 0.00 C ATOM 211 O HIS A 15 -2.253 0.076 4.381 1.00 0.00 O ATOM 212 CB HIS A 15 -4.713 1.978 3.445 1.00 0.00 C ATOM 213 CG HIS A 15 -5.686 2.224 2.315 1.00 0.00 C ATOM 214 ND1 HIS A 15 -7.060 2.213 2.499 1.00 0.00 N ATOM 215 CD2 HIS A 15 -5.492 2.509 0.982 1.00 0.00 C ATOM 216 CE1 HIS A 15 -7.629 2.479 1.311 1.00 0.00 C ATOM 217 NE2 HIS A 15 -6.722 2.671 0.355 1.00 0.00 N ATOM 0 H HIS A 15 -6.436 0.651 4.580 1.00 0.00 H new ATOM 0 HA HIS A 15 -4.195 -0.043 2.761 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -5.086 2.440 4.359 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -3.757 2.449 3.217 1.00 0.00 H new ATOM 0 HD1 HIS A 15 -7.550 2.035 3.376 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -4.531 2.594 0.497 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -8.696 2.531 1.151 1.00 0.00 H new ATOM 225 N ALA A 16 -3.768 0.253 5.975 1.00 0.00 N ATOM 226 CA ALA A 16 -2.763 0.071 7.074 1.00 0.00 C ATOM 227 C ALA A 16 -1.839 -1.144 6.862 1.00 0.00 C ATOM 228 O ALA A 16 -0.699 -1.132 7.290 1.00 0.00 O ATOM 229 CB ALA A 16 -3.603 -0.122 8.340 1.00 0.00 C ATOM 0 H ALA A 16 -4.727 0.383 6.296 1.00 0.00 H new ATOM 0 HA ALA A 16 -2.093 0.930 7.121 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -2.943 -0.263 9.196 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -4.225 0.758 8.502 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -4.239 -0.999 8.224 1.00 0.00 H new ATOM 235 N ASP A 17 -2.305 -2.196 6.237 1.00 0.00 N ATOM 236 CA ASP A 17 -1.423 -3.395 6.051 1.00 0.00 C ATOM 237 C ASP A 17 -0.631 -3.305 4.736 1.00 0.00 C ATOM 238 O ASP A 17 -0.603 -4.235 3.953 1.00 0.00 O ATOM 239 CB ASP A 17 -2.374 -4.599 6.036 1.00 0.00 C ATOM 240 CG ASP A 17 -2.171 -5.419 7.308 1.00 0.00 C ATOM 241 OD1 ASP A 17 -1.274 -6.244 7.325 1.00 0.00 O ATOM 242 OD2 ASP A 17 -2.913 -5.209 8.249 1.00 0.00 O ATOM 0 H ASP A 17 -3.245 -2.280 5.851 1.00 0.00 H new ATOM 0 HA ASP A 17 -0.681 -3.473 6.845 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -3.408 -4.260 5.970 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -2.184 -5.216 5.158 1.00 0.00 H new ATOM 247 N CYS A 18 0.023 -2.204 4.492 1.00 0.00 N ATOM 248 CA CYS A 18 0.825 -2.050 3.231 1.00 0.00 C ATOM 249 C CYS A 18 1.690 -0.784 3.335 1.00 0.00 C ATOM 250 O CYS A 18 1.330 0.160 4.008 1.00 0.00 O ATOM 251 CB CYS A 18 -0.212 -1.909 2.101 1.00 0.00 C ATOM 252 SG CYS A 18 -0.496 -3.520 1.313 1.00 0.00 S ATOM 0 H CYS A 18 0.041 -1.395 5.112 1.00 0.00 H new ATOM 0 HA CYS A 18 1.493 -2.893 3.051 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.148 -1.521 2.502 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.140 -1.190 1.361 1.00 0.00 H new ATOM 257 N CYS A 19 2.826 -0.754 2.681 1.00 0.00 N ATOM 258 CA CYS A 19 3.705 0.466 2.764 1.00 0.00 C ATOM 259 C CYS A 19 3.443 1.435 1.611 1.00 0.00 C ATOM 260 O CYS A 19 4.308 2.191 1.216 1.00 0.00 O ATOM 261 CB CYS A 19 5.134 -0.054 2.687 1.00 0.00 C ATOM 262 SG CYS A 19 5.698 -0.486 4.349 1.00 0.00 S ATOM 0 H CYS A 19 3.184 -1.510 2.098 1.00 0.00 H new ATOM 0 HA CYS A 19 3.509 1.019 3.683 1.00 0.00 H new ATOM 0 HB2 CYS A 19 5.182 -0.926 2.035 1.00 0.00 H new ATOM 0 HB3 CYS A 19 5.787 0.704 2.254 1.00 0.00 H new ATOM 0 HG CYS A 19 6.917 -0.933 4.291 1.00 0.00 H new ATOM 267 N ASN A 20 2.260 1.420 1.071 1.00 0.00 N ATOM 268 CA ASN A 20 1.927 2.340 -0.062 1.00 0.00 C ATOM 269 C ASN A 20 0.449 2.750 0.051 1.00 0.00 C ATOM 270 O ASN A 20 0.129 3.684 0.745 1.00 0.00 O ATOM 271 CB ASN A 20 2.223 1.568 -1.373 1.00 0.00 C ATOM 272 CG ASN A 20 2.752 0.158 -1.082 1.00 0.00 C ATOM 273 OD1 ASN A 20 3.942 -0.079 -1.137 1.00 0.00 O ATOM 274 ND2 ASN A 20 1.926 -0.786 -0.743 1.00 0.00 N ATOM 0 H ASN A 20 1.499 0.807 1.364 1.00 0.00 H new ATOM 0 HA ASN A 20 2.519 3.255 -0.045 1.00 0.00 H new ATOM 0 HB2 ASN A 20 1.314 1.502 -1.971 1.00 0.00 H new ATOM 0 HB3 ASN A 20 2.955 2.118 -1.964 1.00 0.00 H new ATOM 0 HD21 ASN A 20 2.278 -1.718 -0.525 1.00 0.00 H new ATOM 0 HD22 ASN A 20 0.925 -0.595 -0.694 1.00 0.00 H new ATOM 281 N CYS A 21 -0.455 2.048 -0.597 1.00 0.00 N ATOM 282 CA CYS A 21 -1.904 2.409 -0.488 1.00 0.00 C ATOM 283 C CYS A 21 -2.772 1.223 -0.919 1.00 0.00 C ATOM 284 O CYS A 21 -2.913 0.938 -2.095 1.00 0.00 O ATOM 285 CB CYS A 21 -2.111 3.604 -1.428 1.00 0.00 C ATOM 286 SG CYS A 21 -2.119 5.143 -0.470 1.00 0.00 S ATOM 0 H CYS A 21 -0.251 1.246 -1.193 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.186 2.659 0.535 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.317 3.633 -2.174 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.052 3.496 -1.968 1.00 0.00 H new ATOM 0 HG CYS A 21 -1.167 5.109 0.414 1.00 0.00 H new ATOM 291 N CYS A 22 -3.363 0.529 0.025 1.00 0.00 N ATOM 292 CA CYS A 22 -4.233 -0.630 -0.350 1.00 0.00 C ATOM 293 C CYS A 22 -5.604 -0.097 -0.781 1.00 0.00 C ATOM 294 O CYS A 22 -6.532 -0.060 -0.006 1.00 0.00 O ATOM 295 CB CYS A 22 -4.350 -1.510 0.907 1.00 0.00 C ATOM 296 SG CYS A 22 -3.733 -3.169 0.541 1.00 0.00 S ATOM 0 H CYS A 22 -3.282 0.712 1.025 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.823 -1.209 -1.178 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -3.780 -1.071 1.726 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -5.389 -1.561 1.233 1.00 0.00 H new ATOM 301 N LEU A 23 -5.736 0.333 -2.013 1.00 0.00 N ATOM 302 CA LEU A 23 -7.047 0.883 -2.475 1.00 0.00 C ATOM 303 C LEU A 23 -8.002 -0.254 -2.831 1.00 0.00 C ATOM 304 O LEU A 23 -7.652 -1.394 -2.685 1.00 0.00 O ATOM 305 CB LEU A 23 -6.698 1.730 -3.704 1.00 0.00 C ATOM 306 CG LEU A 23 -6.775 3.212 -3.342 1.00 0.00 C ATOM 307 CD1 LEU A 23 -5.672 3.558 -2.340 1.00 0.00 C ATOM 308 CD2 LEU A 23 -6.572 4.052 -4.601 1.00 0.00 C ATOM 0 H LEU A 23 -4.996 0.327 -2.715 1.00 0.00 H new ATOM 0 HA LEU A 23 -7.552 1.473 -1.710 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -5.697 1.483 -4.056 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -7.387 1.508 -4.519 1.00 0.00 H new ATOM 0 HG LEU A 23 -7.751 3.421 -2.903 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -5.731 4.616 -2.085 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -5.799 2.960 -1.438 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -4.699 3.345 -2.782 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -6.627 5.110 -4.345 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -5.595 3.833 -5.031 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -7.350 3.814 -5.327 1.00 0.00 H new ATOM 320 N SER A 24 -9.190 0.080 -3.284 1.00 0.00 N ATOM 321 CA SER A 24 -10.264 -0.925 -3.666 1.00 0.00 C ATOM 322 C SER A 24 -9.884 -2.406 -3.398 1.00 0.00 C ATOM 323 O SER A 24 -9.912 -3.240 -4.285 1.00 0.00 O ATOM 324 CB SER A 24 -10.468 -0.705 -5.167 1.00 0.00 C ATOM 325 OG SER A 24 -10.647 0.684 -5.425 1.00 0.00 O ATOM 0 H SER A 24 -9.479 1.050 -3.413 1.00 0.00 H new ATOM 0 HA SER A 24 -11.155 -0.763 -3.060 1.00 0.00 H new ATOM 0 HB2 SER A 24 -9.607 -1.080 -5.720 1.00 0.00 H new ATOM 0 HB3 SER A 24 -11.337 -1.265 -5.512 1.00 0.00 H new ATOM 0 HG SER A 24 -10.776 0.824 -6.386 1.00 0.00 H new ATOM 331 N GLY A 25 -9.571 -2.731 -2.170 1.00 0.00 N ATOM 332 CA GLY A 25 -9.215 -4.135 -1.796 1.00 0.00 C ATOM 333 C GLY A 25 -7.934 -4.632 -2.486 1.00 0.00 C ATOM 334 O GLY A 25 -7.796 -5.818 -2.695 1.00 0.00 O ATOM 0 H GLY A 25 -9.547 -2.069 -1.394 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -9.087 -4.196 -0.715 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -10.042 -4.796 -2.057 1.00 0.00 H new ATOM 338 N ILE A 26 -6.991 -3.777 -2.816 1.00 0.00 N ATOM 339 CA ILE A 26 -5.715 -4.257 -3.473 1.00 0.00 C ATOM 340 C ILE A 26 -4.517 -3.446 -2.957 1.00 0.00 C ATOM 341 O ILE A 26 -4.647 -2.278 -2.647 1.00 0.00 O ATOM 342 CB ILE A 26 -5.845 -3.995 -4.985 1.00 0.00 C ATOM 343 CG1 ILE A 26 -7.308 -3.957 -5.428 1.00 0.00 C ATOM 344 CG2 ILE A 26 -5.106 -5.089 -5.756 1.00 0.00 C ATOM 345 CD1 ILE A 26 -7.867 -5.378 -5.557 1.00 0.00 C ATOM 0 H ILE A 26 -7.043 -2.770 -2.662 1.00 0.00 H new ATOM 0 HA ILE A 26 -5.561 -5.313 -3.253 1.00 0.00 H new ATOM 0 HB ILE A 26 -5.405 -3.021 -5.198 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -7.898 -3.392 -4.706 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -7.391 -3.439 -6.383 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -5.197 -4.905 -6.826 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -4.053 -5.084 -5.475 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -5.540 -6.060 -5.517 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -8.909 -5.332 -5.873 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -7.288 -5.931 -6.296 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -7.802 -5.883 -4.593 1.00 0.00 H new ATOM 357 N CYS A 27 -3.342 -4.034 -2.893 1.00 0.00 N ATOM 358 CA CYS A 27 -2.157 -3.253 -2.422 1.00 0.00 C ATOM 359 C CYS A 27 -1.312 -2.803 -3.608 1.00 0.00 C ATOM 360 O CYS A 27 -0.623 -3.595 -4.214 1.00 0.00 O ATOM 361 CB CYS A 27 -1.347 -4.191 -1.528 1.00 0.00 C ATOM 362 SG CYS A 27 -0.107 -3.202 -0.642 1.00 0.00 S ATOM 0 H CYS A 27 -3.157 -5.005 -3.143 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.468 -2.359 -1.882 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.001 -4.702 -0.821 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.861 -4.961 -2.127 1.00 0.00 H new ATOM 367 N ALA A 28 -1.360 -1.538 -3.939 1.00 0.00 N ATOM 368 CA ALA A 28 -0.550 -1.027 -5.080 1.00 0.00 C ATOM 369 C ALA A 28 0.135 0.293 -4.685 1.00 0.00 C ATOM 370 O ALA A 28 -0.423 1.067 -3.925 1.00 0.00 O ATOM 371 CB ALA A 28 -1.555 -0.793 -6.212 1.00 0.00 C ATOM 0 H ALA A 28 -1.928 -0.836 -3.465 1.00 0.00 H new ATOM 0 HA ALA A 28 0.236 -1.722 -5.375 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -1.032 -0.415 -7.090 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -2.049 -1.733 -6.460 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -2.300 -0.065 -5.892 1.00 0.00 H new