USER MOD reduce.3.24.130724 H: found=0, std=0, add=174, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 172 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 25 LYS NZ :NH3+ -112:sc= -0.0137 (180deg=-1.29) USER MOD Set 1.2: A 32 GLN : amide:sc= -1.06 X(o=-1.1,f=-1.2) USER MOD Set 2.1: A 15 CYS SG : rot -150:sc= 0.132 USER MOD Set 2.2: A 18 CYS SG : rot -126:sc= -0.575 USER MOD Set 2.3: A 31 HIS : no HE2:sc= -1.82 K(o=-2.3,f=-4.9) USER MOD Set 3.1: A 24 THR OG1 : rot -140:sc= 0.266 USER MOD Set 3.2: A 26 SER OG : rot 180:sc= 0 USER MOD Set 3.3: A 27 ASN : amide:sc= 0.278 K(o=0.54,f=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= -0.451 X(o=-0.45,f=-0.4) USER MOD Single : A 20 LYS NZ :NH3+ 155:sc= -0.0892 (180deg=-0.534) USER MOD Single : A 23 ASN : amide:sc= -0.0111 K(o=-0.011,f=-0.54) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -5.293 -10.724 0.584 1.00 0.00 N ATOM 103 CA LYS A 11 -5.691 -9.356 0.272 1.00 0.00 C ATOM 104 C LYS A 11 -5.234 -8.962 -1.129 1.00 0.00 C ATOM 105 O LYS A 11 -4.164 -9.358 -1.593 1.00 0.00 O ATOM 106 CB LYS A 11 -5.108 -8.386 1.302 1.00 0.00 C ATOM 107 CG LYS A 11 -5.785 -8.460 2.660 1.00 0.00 C ATOM 108 CD LYS A 11 -7.184 -7.869 2.618 1.00 0.00 C ATOM 109 CE LYS A 11 -7.621 -7.373 3.988 1.00 0.00 C ATOM 110 NZ LYS A 11 -9.084 -7.100 4.039 1.00 0.00 N ATOM 0 HA LYS A 11 -6.779 -9.304 0.308 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.045 -8.594 1.424 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.192 -7.369 0.919 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.838 -9.499 2.985 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -5.185 -7.925 3.396 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -7.210 -7.044 1.906 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -7.887 -8.621 2.261 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -7.364 -8.117 4.742 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -7.073 -6.464 4.237 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -9.342 -6.764 4.989 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -9.326 -6.372 3.337 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -9.608 -7.973 3.827 1.00 0.00 H new ATOM 124 N PRO A 12 -6.061 -8.164 -1.819 1.00 0.00 N ATOM 125 CA PRO A 12 -5.762 -7.698 -3.176 1.00 0.00 C ATOM 126 C PRO A 12 -4.613 -6.696 -3.205 1.00 0.00 C ATOM 127 O PRO A 12 -3.973 -6.499 -4.238 1.00 0.00 O ATOM 128 CB PRO A 12 -7.066 -7.028 -3.618 1.00 0.00 C ATOM 129 CG PRO A 12 -7.728 -6.615 -2.348 1.00 0.00 C ATOM 130 CD PRO A 12 -7.353 -7.654 -1.328 1.00 0.00 C ATOM 0 HA PRO A 12 -5.445 -8.514 -3.825 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -6.872 -6.169 -4.261 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -7.692 -7.716 -4.186 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.393 -5.625 -2.038 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.810 -6.562 -2.471 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.262 -7.224 -0.331 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.100 -8.445 -1.267 1.00 0.00 H new ATOM 138 N PHE A 13 -4.356 -6.065 -2.064 1.00 0.00 N ATOM 139 CA PHE A 13 -3.283 -5.082 -1.958 1.00 0.00 C ATOM 140 C PHE A 13 -2.286 -5.480 -0.874 1.00 0.00 C ATOM 141 O PHE A 13 -2.656 -5.670 0.284 1.00 0.00 O ATOM 142 CB PHE A 13 -3.859 -3.698 -1.654 1.00 0.00 C ATOM 143 CG PHE A 13 -4.993 -3.309 -2.559 1.00 0.00 C ATOM 144 CD1 PHE A 13 -4.746 -2.833 -3.836 1.00 0.00 C ATOM 145 CD2 PHE A 13 -6.307 -3.418 -2.131 1.00 0.00 C ATOM 146 CE1 PHE A 13 -5.788 -2.474 -4.671 1.00 0.00 C ATOM 147 CE2 PHE A 13 -7.352 -3.061 -2.962 1.00 0.00 C ATOM 148 CZ PHE A 13 -7.092 -2.587 -4.233 1.00 0.00 C ATOM 0 H PHE A 13 -4.876 -6.217 -1.200 1.00 0.00 H new ATOM 0 HA PHE A 13 -2.759 -5.048 -2.913 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -4.205 -3.676 -0.621 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -3.065 -2.956 -1.740 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -3.728 -2.741 -4.184 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -6.516 -3.786 -1.137 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -5.582 -2.106 -5.665 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -8.372 -3.153 -2.618 1.00 0.00 H new ATOM 0 HZ PHE A 13 -7.907 -2.305 -4.883 1.00 0.00 H new ATOM 158 N GLU A 14 -1.020 -5.604 -1.260 1.00 0.00 N ATOM 159 CA GLU A 14 0.031 -5.981 -0.321 1.00 0.00 C ATOM 160 C GLU A 14 1.300 -5.171 -0.571 1.00 0.00 C ATOM 161 O GLU A 14 1.609 -4.815 -1.709 1.00 0.00 O ATOM 162 CB GLU A 14 0.336 -7.476 -0.435 1.00 0.00 C ATOM 163 CG GLU A 14 1.026 -8.051 0.789 1.00 0.00 C ATOM 164 CD GLU A 14 1.856 -9.279 0.468 1.00 0.00 C ATOM 165 OE1 GLU A 14 1.283 -10.388 0.429 1.00 0.00 O ATOM 166 OE2 GLU A 14 3.078 -9.132 0.256 1.00 0.00 O ATOM 0 H GLU A 14 -0.697 -5.449 -2.215 1.00 0.00 H new ATOM 0 HA GLU A 14 -0.324 -5.766 0.687 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.595 -8.016 -0.604 1.00 0.00 H new ATOM 0 HB3 GLU A 14 0.965 -7.644 -1.309 1.00 0.00 H new ATOM 0 HG2 GLU A 14 1.668 -7.289 1.231 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.276 -8.309 1.537 1.00 0.00 H new ATOM 173 N CYS A 15 2.031 -4.882 0.500 1.00 0.00 N ATOM 174 CA CYS A 15 3.266 -4.114 0.399 1.00 0.00 C ATOM 175 C CYS A 15 4.364 -4.935 -0.271 1.00 0.00 C ATOM 176 O CYS A 15 4.176 -6.113 -0.573 1.00 0.00 O ATOM 177 CB CYS A 15 3.726 -3.663 1.787 1.00 0.00 C ATOM 178 SG CYS A 15 4.666 -2.103 1.788 1.00 0.00 S ATOM 0 H CYS A 15 1.789 -5.168 1.449 1.00 0.00 H new ATOM 0 HA CYS A 15 3.068 -3.235 -0.214 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.852 -3.549 2.428 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.343 -4.447 2.226 1.00 0.00 H new ATOM 0 HG CYS A 15 5.514 -2.108 2.773 1.00 0.00 H new ATOM 183 N SER A 16 5.512 -4.304 -0.499 1.00 0.00 N ATOM 184 CA SER A 16 6.639 -4.974 -1.135 1.00 0.00 C ATOM 185 C SER A 16 7.848 -5.006 -0.205 1.00 0.00 C ATOM 186 O SER A 16 8.645 -5.943 -0.238 1.00 0.00 O ATOM 187 CB SER A 16 7.006 -4.270 -2.443 1.00 0.00 C ATOM 188 OG SER A 16 7.330 -2.909 -2.216 1.00 0.00 O ATOM 0 H SER A 16 5.685 -3.330 -0.252 1.00 0.00 H new ATOM 0 HA SER A 16 6.343 -6.000 -1.353 1.00 0.00 H new ATOM 0 HB2 SER A 16 7.853 -4.776 -2.907 1.00 0.00 H new ATOM 0 HB3 SER A 16 6.172 -4.337 -3.142 1.00 0.00 H new ATOM 0 HG SER A 16 7.563 -2.482 -3.067 1.00 0.00 H new ATOM 194 N GLU A 17 7.977 -3.974 0.624 1.00 0.00 N ATOM 195 CA GLU A 17 9.089 -3.884 1.562 1.00 0.00 C ATOM 196 C GLU A 17 8.829 -4.740 2.798 1.00 0.00 C ATOM 197 O GLU A 17 9.657 -5.568 3.179 1.00 0.00 O ATOM 198 CB GLU A 17 9.318 -2.428 1.977 1.00 0.00 C ATOM 199 CG GLU A 17 10.085 -1.616 0.947 1.00 0.00 C ATOM 200 CD GLU A 17 11.585 -1.814 1.047 1.00 0.00 C ATOM 201 OE1 GLU A 17 12.104 -2.752 0.405 1.00 0.00 O ATOM 202 OE2 GLU A 17 12.240 -1.033 1.768 1.00 0.00 O ATOM 0 H GLU A 17 7.326 -3.190 0.665 1.00 0.00 H new ATOM 0 HA GLU A 17 9.983 -4.258 1.063 1.00 0.00 H new ATOM 0 HB2 GLU A 17 8.353 -1.954 2.156 1.00 0.00 H new ATOM 0 HB3 GLU A 17 9.862 -2.409 2.921 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.751 -1.896 -0.052 1.00 0.00 H new ATOM 0 HG3 GLU A 17 9.852 -0.559 1.077 1.00 0.00 H new ATOM 209 N CYS A 18 7.673 -4.535 3.421 1.00 0.00 N ATOM 210 CA CYS A 18 7.302 -5.287 4.614 1.00 0.00 C ATOM 211 C CYS A 18 6.339 -6.418 4.267 1.00 0.00 C ATOM 212 O CYS A 18 6.134 -7.337 5.059 1.00 0.00 O ATOM 213 CB CYS A 18 6.665 -4.358 5.649 1.00 0.00 C ATOM 214 SG CYS A 18 5.003 -3.767 5.194 1.00 0.00 S ATOM 0 H CYS A 18 6.977 -3.854 3.119 1.00 0.00 H new ATOM 0 HA CYS A 18 8.208 -5.723 5.035 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.604 -4.882 6.603 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.317 -3.497 5.799 1.00 0.00 H new ATOM 0 HG CYS A 18 4.977 -2.468 5.238 1.00 0.00 H new ATOM 219 N GLN A 19 5.751 -6.343 3.077 1.00 0.00 N ATOM 220 CA GLN A 19 4.809 -7.360 2.626 1.00 0.00 C ATOM 221 C GLN A 19 3.587 -7.413 3.537 1.00 0.00 C ATOM 222 O GLN A 19 3.109 -8.492 3.890 1.00 0.00 O ATOM 223 CB GLN A 19 5.487 -8.730 2.582 1.00 0.00 C ATOM 224 CG GLN A 19 6.711 -8.774 1.681 1.00 0.00 C ATOM 225 CD GLN A 19 6.370 -9.134 0.249 1.00 0.00 C ATOM 226 OE1 GLN A 19 5.723 -10.149 -0.011 1.00 0.00 O ATOM 227 NE2 GLN A 19 6.803 -8.302 -0.690 1.00 0.00 N ATOM 0 H GLN A 19 5.910 -5.589 2.409 1.00 0.00 H new ATOM 0 HA GLN A 19 4.479 -7.094 1.622 1.00 0.00 H new ATOM 0 HB2 GLN A 19 5.780 -9.014 3.593 1.00 0.00 H new ATOM 0 HB3 GLN A 19 4.766 -9.472 2.238 1.00 0.00 H new ATOM 0 HG2 GLN A 19 7.206 -7.803 1.699 1.00 0.00 H new ATOM 0 HG3 GLN A 19 7.421 -9.501 2.075 1.00 0.00 H new ATOM 0 HE21 GLN A 19 7.336 -7.472 -0.430 1.00 0.00 H new ATOM 0 HE22 GLN A 19 6.603 -8.492 -1.672 1.00 0.00 H new ATOM 236 N LYS A 20 3.086 -6.242 3.916 1.00 0.00 N ATOM 237 CA LYS A 20 1.919 -6.154 4.786 1.00 0.00 C ATOM 238 C LYS A 20 0.630 -6.267 3.979 1.00 0.00 C ATOM 239 O LYS A 20 0.598 -5.941 2.793 1.00 0.00 O ATOM 240 CB LYS A 20 1.934 -4.835 5.562 1.00 0.00 C ATOM 241 CG LYS A 20 0.621 -4.525 6.260 1.00 0.00 C ATOM 242 CD LYS A 20 0.823 -3.582 7.434 1.00 0.00 C ATOM 243 CE LYS A 20 -0.283 -3.733 8.467 1.00 0.00 C ATOM 244 NZ LYS A 20 -0.252 -5.070 9.122 1.00 0.00 N ATOM 0 H LYS A 20 3.470 -5.340 3.634 1.00 0.00 H new ATOM 0 HA LYS A 20 1.959 -6.984 5.492 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.731 -4.869 6.304 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.172 -4.022 4.876 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.074 -4.078 5.549 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.166 -5.452 6.610 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.788 -3.782 7.901 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.849 -2.553 7.075 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.181 -2.955 9.224 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.251 -3.586 7.987 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.696 -5.007 10.060 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.773 -5.755 8.538 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.734 -5.383 9.226 1.00 0.00 H new ATOM 258 N ALA A 21 -0.432 -6.729 4.631 1.00 0.00 N ATOM 259 CA ALA A 21 -1.725 -6.881 3.975 1.00 0.00 C ATOM 260 C ALA A 21 -2.561 -5.613 4.109 1.00 0.00 C ATOM 261 O ALA A 21 -2.530 -4.943 5.142 1.00 0.00 O ATOM 262 CB ALA A 21 -2.474 -8.072 4.554 1.00 0.00 C ATOM 0 H ALA A 21 -0.422 -7.005 5.613 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.547 -7.058 2.914 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.438 -8.173 4.055 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.889 -8.979 4.401 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.633 -7.918 5.621 1.00 0.00 H new ATOM 268 N PHE A 22 -3.308 -5.288 3.059 1.00 0.00 N ATOM 269 CA PHE A 22 -4.151 -4.098 3.059 1.00 0.00 C ATOM 270 C PHE A 22 -5.503 -4.390 2.414 1.00 0.00 C ATOM 271 O PHE A 22 -5.647 -5.349 1.657 1.00 0.00 O ATOM 272 CB PHE A 22 -3.456 -2.954 2.318 1.00 0.00 C ATOM 273 CG PHE A 22 -2.213 -2.463 3.004 1.00 0.00 C ATOM 274 CD1 PHE A 22 -1.014 -3.143 2.862 1.00 0.00 C ATOM 275 CD2 PHE A 22 -2.244 -1.322 3.789 1.00 0.00 C ATOM 276 CE1 PHE A 22 0.131 -2.694 3.493 1.00 0.00 C ATOM 277 CE2 PHE A 22 -1.102 -0.868 4.422 1.00 0.00 C ATOM 278 CZ PHE A 22 0.087 -1.554 4.273 1.00 0.00 C ATOM 0 H PHE A 22 -3.347 -5.832 2.197 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.318 -3.802 4.095 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.199 -3.286 1.312 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.154 -2.124 2.211 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.974 -4.033 2.252 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.171 -0.781 3.908 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.059 -3.234 3.377 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.140 0.022 5.032 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.981 -1.200 4.765 1.00 0.00 H new ATOM 288 N ASN A 23 -6.490 -3.555 2.720 1.00 0.00 N ATOM 289 CA ASN A 23 -7.831 -3.723 2.172 1.00 0.00 C ATOM 290 C ASN A 23 -7.980 -2.965 0.856 1.00 0.00 C ATOM 291 O ASN A 23 -8.484 -3.503 -0.130 1.00 0.00 O ATOM 292 CB ASN A 23 -8.880 -3.238 3.175 1.00 0.00 C ATOM 293 CG ASN A 23 -10.279 -3.227 2.589 1.00 0.00 C ATOM 294 OD1 ASN A 23 -10.623 -4.070 1.761 1.00 0.00 O ATOM 295 ND2 ASN A 23 -11.092 -2.269 3.018 1.00 0.00 N ATOM 0 H ASN A 23 -6.387 -2.755 3.344 1.00 0.00 H new ATOM 0 HA ASN A 23 -7.987 -4.784 1.979 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -8.863 -3.882 4.055 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -8.621 -2.233 3.510 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -12.045 -2.211 2.660 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -10.763 -1.591 3.706 1.00 0.00 H new ATOM 302 N THR A 24 -7.538 -1.711 0.849 1.00 0.00 N ATOM 303 CA THR A 24 -7.621 -0.878 -0.344 1.00 0.00 C ATOM 304 C THR A 24 -6.246 -0.367 -0.756 1.00 0.00 C ATOM 305 O THR A 24 -5.295 -0.412 0.026 1.00 0.00 O ATOM 306 CB THR A 24 -8.559 0.324 -0.125 1.00 0.00 C ATOM 307 OG1 THR A 24 -8.195 1.017 1.074 1.00 0.00 O ATOM 308 CG2 THR A 24 -10.008 -0.129 -0.034 1.00 0.00 C ATOM 0 H THR A 24 -7.119 -1.250 1.657 1.00 0.00 H new ATOM 0 HA THR A 24 -8.025 -1.505 -1.139 1.00 0.00 H new ATOM 0 HB THR A 24 -8.458 0.995 -0.978 1.00 0.00 H new ATOM 0 HG1 THR A 24 -9.005 1.295 1.550 1.00 0.00 H new ATOM 0 HG21 THR A 24 -10.651 0.737 0.121 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.291 -0.631 -0.959 1.00 0.00 H new ATOM 0 HG23 THR A 24 -10.122 -0.819 0.802 1.00 0.00 H new ATOM 316 N LYS A 25 -6.145 0.121 -1.987 1.00 0.00 N ATOM 317 CA LYS A 25 -4.885 0.644 -2.503 1.00 0.00 C ATOM 318 C LYS A 25 -4.573 2.008 -1.897 1.00 0.00 C ATOM 319 O LYS A 25 -3.430 2.294 -1.542 1.00 0.00 O ATOM 320 CB LYS A 25 -4.941 0.753 -4.029 1.00 0.00 C ATOM 321 CG LYS A 25 -3.602 1.084 -4.664 1.00 0.00 C ATOM 322 CD LYS A 25 -2.659 -0.107 -4.629 1.00 0.00 C ATOM 323 CE LYS A 25 -1.408 0.148 -5.455 1.00 0.00 C ATOM 324 NZ LYS A 25 -0.366 0.873 -4.675 1.00 0.00 N ATOM 0 H LYS A 25 -6.921 0.166 -2.647 1.00 0.00 H new ATOM 0 HA LYS A 25 -4.091 -0.049 -2.223 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -5.305 -0.189 -4.439 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -5.664 1.521 -4.304 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -3.756 1.398 -5.697 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -3.148 1.925 -4.140 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -2.378 -0.320 -3.598 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -3.173 -0.990 -5.008 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -1.004 -0.802 -5.805 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -1.669 0.729 -6.340 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -0.246 1.831 -5.063 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -0.659 0.937 -3.679 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 0.536 0.358 -4.738 1.00 0.00 H new ATOM 338 N SER A 26 -5.598 2.847 -1.779 1.00 0.00 N ATOM 339 CA SER A 26 -5.432 4.182 -1.217 1.00 0.00 C ATOM 340 C SER A 26 -4.724 4.120 0.132 1.00 0.00 C ATOM 341 O SER A 26 -3.857 4.941 0.430 1.00 0.00 O ATOM 342 CB SER A 26 -6.792 4.865 -1.061 1.00 0.00 C ATOM 343 OG SER A 26 -7.728 4.002 -0.438 1.00 0.00 O ATOM 0 H SER A 26 -6.552 2.625 -2.065 1.00 0.00 H new ATOM 0 HA SER A 26 -4.817 4.764 -1.903 1.00 0.00 H new ATOM 0 HB2 SER A 26 -6.680 5.773 -0.469 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.166 5.166 -2.040 1.00 0.00 H new ATOM 0 HG SER A 26 -8.588 4.463 -0.348 1.00 0.00 H new ATOM 349 N ASN A 27 -5.100 3.138 0.946 1.00 0.00 N ATOM 350 CA ASN A 27 -4.501 2.968 2.265 1.00 0.00 C ATOM 351 C ASN A 27 -3.064 2.469 2.150 1.00 0.00 C ATOM 352 O ASN A 27 -2.172 2.944 2.854 1.00 0.00 O ATOM 353 CB ASN A 27 -5.328 1.987 3.100 1.00 0.00 C ATOM 354 CG ASN A 27 -6.384 2.686 3.934 1.00 0.00 C ATOM 355 OD1 ASN A 27 -6.148 3.031 5.092 1.00 0.00 O ATOM 356 ND2 ASN A 27 -7.557 2.898 3.348 1.00 0.00 N ATOM 0 H ASN A 27 -5.816 2.449 0.715 1.00 0.00 H new ATOM 0 HA ASN A 27 -4.491 3.939 2.760 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -5.809 1.267 2.438 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -4.665 1.423 3.756 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -8.306 3.364 3.860 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -7.709 2.595 2.386 1.00 0.00 H new ATOM 363 N LEU A 28 -2.847 1.508 1.258 1.00 0.00 N ATOM 364 CA LEU A 28 -1.518 0.945 1.049 1.00 0.00 C ATOM 365 C LEU A 28 -0.533 2.021 0.603 1.00 0.00 C ATOM 366 O LEU A 28 0.552 2.156 1.168 1.00 0.00 O ATOM 367 CB LEU A 28 -1.574 -0.174 0.008 1.00 0.00 C ATOM 368 CG LEU A 28 -0.227 -0.678 -0.511 1.00 0.00 C ATOM 369 CD1 LEU A 28 0.557 -1.350 0.606 1.00 0.00 C ATOM 370 CD2 LEU A 28 -0.428 -1.635 -1.676 1.00 0.00 C ATOM 0 H LEU A 28 -3.574 1.103 0.668 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.173 0.534 1.998 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.113 -1.018 0.440 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.160 0.177 -0.842 1.00 0.00 H new ATOM 0 HG LEU A 28 0.347 0.178 -0.866 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.513 -1.703 0.219 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.733 -0.634 1.409 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.012 -2.196 0.992 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.541 -1.983 -2.032 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.022 -2.488 -1.348 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.948 -1.120 -2.484 1.00 0.00 H new ATOM 382 N ILE A 29 -0.921 2.785 -0.412 1.00 0.00 N ATOM 383 CA ILE A 29 -0.074 3.852 -0.932 1.00 0.00 C ATOM 384 C ILE A 29 0.394 4.777 0.187 1.00 0.00 C ATOM 385 O ILE A 29 1.557 5.176 0.231 1.00 0.00 O ATOM 386 CB ILE A 29 -0.809 4.685 -1.998 1.00 0.00 C ATOM 387 CG1 ILE A 29 -1.249 3.793 -3.161 1.00 0.00 C ATOM 388 CG2 ILE A 29 0.083 5.812 -2.497 1.00 0.00 C ATOM 389 CD1 ILE A 29 -2.248 4.453 -4.085 1.00 0.00 C ATOM 0 H ILE A 29 -1.816 2.685 -0.891 1.00 0.00 H new ATOM 0 HA ILE A 29 0.791 3.373 -1.390 1.00 0.00 H new ATOM 0 HB ILE A 29 -1.698 5.124 -1.545 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -0.371 3.502 -3.737 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -1.686 2.878 -2.761 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -0.450 6.392 -3.250 1.00 0.00 H new ATOM 0 HG22 ILE A 29 0.351 6.460 -1.663 1.00 0.00 H new ATOM 0 HG23 ILE A 29 0.988 5.392 -2.936 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -2.515 3.763 -4.885 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -3.143 4.720 -3.523 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -1.808 5.353 -4.514 1.00 0.00 H new ATOM 401 N VAL A 30 -0.521 5.113 1.091 1.00 0.00 N ATOM 402 CA VAL A 30 -0.202 5.988 2.212 1.00 0.00 C ATOM 403 C VAL A 30 0.798 5.330 3.156 1.00 0.00 C ATOM 404 O VAL A 30 1.528 6.011 3.877 1.00 0.00 O ATOM 405 CB VAL A 30 -1.467 6.368 3.005 1.00 0.00 C ATOM 406 CG1 VAL A 30 -1.104 7.211 4.218 1.00 0.00 C ATOM 407 CG2 VAL A 30 -2.456 7.101 2.112 1.00 0.00 C ATOM 0 H VAL A 30 -1.489 4.792 1.068 1.00 0.00 H new ATOM 0 HA VAL A 30 0.240 6.892 1.792 1.00 0.00 H new ATOM 0 HB VAL A 30 -1.942 5.453 3.358 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -2.010 7.470 4.766 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -0.436 6.645 4.868 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -0.605 8.123 3.891 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -3.343 7.362 2.689 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -1.994 8.010 1.727 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -2.741 6.458 1.279 1.00 0.00 H new ATOM 417 N HIS A 31 0.827 4.001 3.146 1.00 0.00 N ATOM 418 CA HIS A 31 1.739 3.250 4.001 1.00 0.00 C ATOM 419 C HIS A 31 3.106 3.102 3.339 1.00 0.00 C ATOM 420 O HIS A 31 4.130 3.453 3.924 1.00 0.00 O ATOM 421 CB HIS A 31 1.159 1.870 4.314 1.00 0.00 C ATOM 422 CG HIS A 31 2.189 0.869 4.737 1.00 0.00 C ATOM 423 ND1 HIS A 31 2.598 0.718 6.045 1.00 0.00 N ATOM 424 CD2 HIS A 31 2.893 -0.035 4.017 1.00 0.00 C ATOM 425 CE1 HIS A 31 3.511 -0.236 6.111 1.00 0.00 C ATOM 426 NE2 HIS A 31 3.707 -0.709 4.894 1.00 0.00 N ATOM 0 H HIS A 31 0.230 3.422 2.555 1.00 0.00 H new ATOM 0 HA HIS A 31 1.863 3.803 4.932 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.414 1.969 5.104 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.640 1.495 3.432 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.251 1.258 6.838 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.827 -0.196 2.951 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.011 -0.571 7.008 1.00 0.00 H new ATOM 434 N GLN A 32 3.113 2.578 2.117 1.00 0.00 N ATOM 435 CA GLN A 32 4.354 2.382 1.377 1.00 0.00 C ATOM 436 C GLN A 32 5.338 3.514 1.656 1.00 0.00 C ATOM 437 O GLN A 32 6.515 3.274 1.926 1.00 0.00 O ATOM 438 CB GLN A 32 4.070 2.295 -0.123 1.00 0.00 C ATOM 439 CG GLN A 32 3.297 1.049 -0.525 1.00 0.00 C ATOM 440 CD GLN A 32 2.853 1.080 -1.974 1.00 0.00 C ATOM 441 OE1 GLN A 32 3.060 2.069 -2.678 1.00 0.00 O ATOM 442 NE2 GLN A 32 2.238 -0.006 -2.428 1.00 0.00 N ATOM 0 H GLN A 32 2.274 2.282 1.619 1.00 0.00 H new ATOM 0 HA GLN A 32 4.802 1.445 1.709 1.00 0.00 H new ATOM 0 HB2 GLN A 32 3.507 3.176 -0.429 1.00 0.00 H new ATOM 0 HB3 GLN A 32 5.015 2.317 -0.665 1.00 0.00 H new ATOM 0 HG2 GLN A 32 3.920 0.170 -0.359 1.00 0.00 H new ATOM 0 HG3 GLN A 32 2.422 0.946 0.117 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.087 -0.803 -1.809 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.916 -0.043 -3.395 1.00 0.00 H new