USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 212 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 13 CYS SG : rot -24:sc= -0.38 USER MOD Set 1.2: A 16 CYS SG : rot -48:sc= -0.079 USER MOD Set 1.3: A 29 HIS : no HD1:sc= -1.31 K(o=-7.9,f=-14!) USER MOD Set 1.4: A 33 HIS : no HD1:sc= -6.17 X(o=-7.9,f=-8!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=-0.48) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= -0.277 X(o=-0.28,f=-0.28) USER MOD Single : A 34 THR OG1 : rot -21:sc= 1.07 USER MOD ----------------------------------------------------------------- ATOM 83 N LYS A 9 -12.764 1.993 7.532 1.00 0.00 N ATOM 84 CA LYS A 9 -11.495 2.569 7.103 1.00 0.00 C ATOM 85 C LYS A 9 -11.723 3.751 6.167 1.00 0.00 C ATOM 86 O LYS A 9 -11.848 3.597 4.952 1.00 0.00 O ATOM 87 CB LYS A 9 -10.641 1.508 6.404 1.00 0.00 C ATOM 88 CG LYS A 9 -10.335 0.302 7.275 1.00 0.00 C ATOM 89 CD LYS A 9 -9.712 -0.825 6.468 1.00 0.00 C ATOM 90 CE LYS A 9 -9.695 -2.128 7.251 1.00 0.00 C ATOM 91 NZ LYS A 9 -10.932 -2.926 7.027 1.00 0.00 N ATOM 0 HA LYS A 9 -10.968 2.926 7.988 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -11.157 1.174 5.504 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -9.703 1.962 6.084 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -9.657 0.594 8.077 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -11.253 -0.050 7.746 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -10.271 -0.963 5.542 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -8.694 -0.554 6.188 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -8.825 -2.716 6.958 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -9.590 -1.911 8.314 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -10.882 -3.807 7.578 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -11.760 -2.375 7.330 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -11.019 -3.155 6.016 1.00 0.00 H new ATOM 105 N PRO A 10 -11.777 4.961 6.743 1.00 0.00 N ATOM 106 CA PRO A 10 -11.988 6.193 5.978 1.00 0.00 C ATOM 107 C PRO A 10 -10.785 6.552 5.112 1.00 0.00 C ATOM 108 O PRO A 10 -10.938 7.026 3.986 1.00 0.00 O ATOM 109 CB PRO A 10 -12.201 7.252 7.062 1.00 0.00 C ATOM 110 CG PRO A 10 -11.497 6.715 8.260 1.00 0.00 C ATOM 111 CD PRO A 10 -11.636 5.219 8.186 1.00 0.00 C ATOM 0 HA PRO A 10 -12.822 6.102 5.282 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -11.790 8.215 6.760 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -13.261 7.406 7.262 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -10.448 7.010 8.261 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -11.938 7.103 9.178 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -10.764 4.713 8.601 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -12.504 4.868 8.744 1.00 0.00 H new ATOM 119 N TYR A 11 -9.590 6.321 5.644 1.00 0.00 N ATOM 120 CA TYR A 11 -8.361 6.622 4.920 1.00 0.00 C ATOM 121 C TYR A 11 -8.127 5.612 3.801 1.00 0.00 C ATOM 122 O TYR A 11 -7.582 4.532 4.027 1.00 0.00 O ATOM 123 CB TYR A 11 -7.168 6.624 5.878 1.00 0.00 C ATOM 124 CG TYR A 11 -7.397 7.442 7.129 1.00 0.00 C ATOM 125 CD1 TYR A 11 -8.076 6.908 8.217 1.00 0.00 C ATOM 126 CD2 TYR A 11 -6.935 8.749 7.222 1.00 0.00 C ATOM 127 CE1 TYR A 11 -8.288 7.652 9.362 1.00 0.00 C ATOM 128 CE2 TYR A 11 -7.141 9.500 8.363 1.00 0.00 C ATOM 129 CZ TYR A 11 -7.818 8.947 9.430 1.00 0.00 C ATOM 130 OH TYR A 11 -8.027 9.692 10.568 1.00 0.00 O ATOM 0 H TYR A 11 -9.446 5.926 6.574 1.00 0.00 H new ATOM 0 HA TYR A 11 -8.464 7.612 4.476 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -6.940 5.597 6.162 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -6.294 7.012 5.355 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -8.444 5.894 8.167 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -6.406 9.185 6.388 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -8.819 7.222 10.199 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -6.774 10.514 8.419 1.00 0.00 H new ATOM 0 HH TYR A 11 -7.632 10.582 10.454 1.00 0.00 H new ATOM 140 N VAL A 12 -8.543 5.973 2.591 1.00 0.00 N ATOM 141 CA VAL A 12 -8.378 5.101 1.434 1.00 0.00 C ATOM 142 C VAL A 12 -7.277 5.612 0.513 1.00 0.00 C ATOM 143 O VAL A 12 -7.155 6.815 0.281 1.00 0.00 O ATOM 144 CB VAL A 12 -9.688 4.978 0.633 1.00 0.00 C ATOM 145 CG1 VAL A 12 -9.480 4.110 -0.599 1.00 0.00 C ATOM 146 CG2 VAL A 12 -10.798 4.418 1.509 1.00 0.00 C ATOM 0 H VAL A 12 -8.997 6.863 2.387 1.00 0.00 H new ATOM 0 HA VAL A 12 -8.101 4.118 1.815 1.00 0.00 H new ATOM 0 HB VAL A 12 -9.986 5.973 0.302 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -10.416 4.034 -1.153 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -8.717 4.558 -1.235 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -9.158 3.115 -0.293 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -11.716 4.338 0.927 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -10.512 3.431 1.872 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -10.963 5.083 2.357 1.00 0.00 H new ATOM 156 N CYS A 13 -6.475 4.690 -0.011 1.00 0.00 N ATOM 157 CA CYS A 13 -5.383 5.047 -0.908 1.00 0.00 C ATOM 158 C CYS A 13 -5.904 5.331 -2.314 1.00 0.00 C ATOM 159 O CYS A 13 -6.597 4.506 -2.908 1.00 0.00 O ATOM 160 CB CYS A 13 -4.346 3.923 -0.954 1.00 0.00 C ATOM 161 SG CYS A 13 -2.665 4.479 -1.385 1.00 0.00 S ATOM 0 H CYS A 13 -6.562 3.690 0.171 1.00 0.00 H new ATOM 0 HA CYS A 13 -4.912 5.952 -0.525 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -4.316 3.431 0.018 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -4.667 3.176 -1.680 1.00 0.00 H new ATOM 0 HG CYS A 13 -2.734 5.592 -2.053 1.00 0.00 H new ATOM 166 N ASN A 14 -5.565 6.504 -2.839 1.00 0.00 N ATOM 167 CA ASN A 14 -5.998 6.897 -4.175 1.00 0.00 C ATOM 168 C ASN A 14 -5.063 6.331 -5.239 1.00 0.00 C ATOM 169 O ASN A 14 -5.279 6.525 -6.435 1.00 0.00 O ATOM 170 CB ASN A 14 -6.053 8.422 -4.287 1.00 0.00 C ATOM 171 CG ASN A 14 -7.167 9.024 -3.453 1.00 0.00 C ATOM 172 OD1 ASN A 14 -8.278 8.495 -3.407 1.00 0.00 O ATOM 173 ND2 ASN A 14 -6.874 10.135 -2.788 1.00 0.00 N ATOM 0 H ASN A 14 -4.992 7.199 -2.360 1.00 0.00 H new ATOM 0 HA ASN A 14 -6.996 6.490 -4.341 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -5.098 8.841 -3.970 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -6.193 8.702 -5.331 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -7.583 10.585 -2.209 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -5.940 10.538 -2.856 1.00 0.00 H new ATOM 180 N GLU A 15 -4.025 5.629 -4.794 1.00 0.00 N ATOM 181 CA GLU A 15 -3.058 5.035 -5.709 1.00 0.00 C ATOM 182 C GLU A 15 -3.465 3.613 -6.084 1.00 0.00 C ATOM 183 O GLU A 15 -3.433 3.234 -7.255 1.00 0.00 O ATOM 184 CB GLU A 15 -1.664 5.027 -5.078 1.00 0.00 C ATOM 185 CG GLU A 15 -0.948 6.365 -5.168 1.00 0.00 C ATOM 186 CD GLU A 15 -1.381 7.332 -4.083 1.00 0.00 C ATOM 187 OE1 GLU A 15 -1.360 6.942 -2.897 1.00 0.00 O ATOM 188 OE2 GLU A 15 -1.740 8.479 -4.421 1.00 0.00 O ATOM 0 H GLU A 15 -3.833 5.458 -3.807 1.00 0.00 H new ATOM 0 HA GLU A 15 -3.036 5.640 -6.616 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -1.750 4.740 -4.030 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -1.057 4.266 -5.568 1.00 0.00 H new ATOM 0 HG2 GLU A 15 0.128 6.203 -5.097 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -1.139 6.810 -6.144 1.00 0.00 H new ATOM 195 N CYS A 16 -3.849 2.830 -5.081 1.00 0.00 N ATOM 196 CA CYS A 16 -4.262 1.450 -5.304 1.00 0.00 C ATOM 197 C CYS A 16 -5.702 1.233 -4.846 1.00 0.00 C ATOM 198 O CYS A 16 -6.477 0.542 -5.506 1.00 0.00 O ATOM 199 CB CYS A 16 -3.330 0.490 -4.562 1.00 0.00 C ATOM 200 SG CYS A 16 -3.235 0.784 -2.766 1.00 0.00 S ATOM 0 H CYS A 16 -3.883 3.128 -4.106 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.204 1.248 -6.374 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.667 -0.532 -4.735 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.329 0.572 -4.986 1.00 0.00 H new ATOM 0 HG CYS A 16 -3.045 2.051 -2.543 1.00 0.00 H new ATOM 205 N GLY A 17 -6.052 1.828 -3.710 1.00 0.00 N ATOM 206 CA GLY A 17 -7.397 1.689 -3.183 1.00 0.00 C ATOM 207 C GLY A 17 -7.428 0.946 -1.862 1.00 0.00 C ATOM 208 O GLY A 17 -8.424 0.306 -1.524 1.00 0.00 O ATOM 0 H GLY A 17 -5.428 2.404 -3.145 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -7.836 2.678 -3.051 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -8.015 1.160 -3.908 1.00 0.00 H new ATOM 212 N LYS A 18 -6.333 1.028 -1.113 1.00 0.00 N ATOM 213 CA LYS A 18 -6.237 0.359 0.179 1.00 0.00 C ATOM 214 C LYS A 18 -6.756 1.257 1.297 1.00 0.00 C ATOM 215 O LYS A 18 -6.366 2.419 1.404 1.00 0.00 O ATOM 216 CB LYS A 18 -4.788 -0.042 0.462 1.00 0.00 C ATOM 217 CG LYS A 18 -4.658 -1.268 1.349 1.00 0.00 C ATOM 218 CD LYS A 18 -3.284 -1.905 1.221 1.00 0.00 C ATOM 219 CE LYS A 18 -3.123 -3.078 2.177 1.00 0.00 C ATOM 220 NZ LYS A 18 -1.945 -3.920 1.827 1.00 0.00 N ATOM 0 H LYS A 18 -5.499 1.552 -1.379 1.00 0.00 H new ATOM 0 HA LYS A 18 -6.855 -0.538 0.142 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -4.281 -0.233 -0.484 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -4.274 0.795 0.935 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -4.835 -0.988 2.387 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -5.424 -1.996 1.080 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -3.134 -2.246 0.197 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.515 -1.159 1.425 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -3.013 -2.705 3.195 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -4.025 -3.689 2.157 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -1.869 -4.708 2.501 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -2.061 -4.297 0.865 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -1.081 -3.343 1.870 1.00 0.00 H new ATOM 234 N ALA A 19 -7.636 0.710 2.129 1.00 0.00 N ATOM 235 CA ALA A 19 -8.205 1.461 3.242 1.00 0.00 C ATOM 236 C ALA A 19 -7.463 1.164 4.541 1.00 0.00 C ATOM 237 O ALA A 19 -7.050 0.030 4.786 1.00 0.00 O ATOM 238 CB ALA A 19 -9.685 1.142 3.392 1.00 0.00 C ATOM 0 H ALA A 19 -7.971 -0.251 2.054 1.00 0.00 H new ATOM 0 HA ALA A 19 -8.094 2.524 3.026 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -10.097 1.710 4.227 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -10.210 1.412 2.476 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -9.810 0.076 3.581 1.00 0.00 H new ATOM 244 N PHE A 20 -7.298 2.189 5.370 1.00 0.00 N ATOM 245 CA PHE A 20 -6.604 2.038 6.644 1.00 0.00 C ATOM 246 C PHE A 20 -7.385 2.706 7.771 1.00 0.00 C ATOM 247 O PHE A 20 -7.520 3.929 7.808 1.00 0.00 O ATOM 248 CB PHE A 20 -5.199 2.636 6.557 1.00 0.00 C ATOM 249 CG PHE A 20 -4.385 2.093 5.417 1.00 0.00 C ATOM 250 CD1 PHE A 20 -4.594 2.542 4.124 1.00 0.00 C ATOM 251 CD2 PHE A 20 -3.411 1.132 5.640 1.00 0.00 C ATOM 252 CE1 PHE A 20 -3.847 2.045 3.073 1.00 0.00 C ATOM 253 CE2 PHE A 20 -2.661 0.632 4.593 1.00 0.00 C ATOM 254 CZ PHE A 20 -2.880 1.087 3.308 1.00 0.00 C ATOM 0 H PHE A 20 -7.635 3.133 5.183 1.00 0.00 H new ATOM 0 HA PHE A 20 -6.525 0.973 6.863 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -5.279 3.718 6.452 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -4.673 2.444 7.492 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -5.350 3.290 3.935 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -3.237 0.770 6.643 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -4.019 2.405 2.069 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.903 -0.115 4.780 1.00 0.00 H new ATOM 0 HZ PHE A 20 -2.296 0.695 2.488 1.00 0.00 H new ATOM 264 N GLY A 21 -7.899 1.894 8.690 1.00 0.00 N ATOM 265 CA GLY A 21 -8.661 2.424 9.805 1.00 0.00 C ATOM 266 C GLY A 21 -7.973 3.599 10.472 1.00 0.00 C ATOM 267 O GLY A 21 -8.607 4.374 11.190 1.00 0.00 O ATOM 0 H GLY A 21 -7.801 0.879 8.682 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -9.645 2.735 9.453 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -8.820 1.635 10.540 1.00 0.00 H new ATOM 271 N LEU A 22 -6.672 3.731 10.237 1.00 0.00 N ATOM 272 CA LEU A 22 -5.896 4.819 10.821 1.00 0.00 C ATOM 273 C LEU A 22 -5.313 5.717 9.734 1.00 0.00 C ATOM 274 O LEU A 22 -5.141 5.294 8.591 1.00 0.00 O ATOM 275 CB LEU A 22 -4.772 4.259 11.694 1.00 0.00 C ATOM 276 CG LEU A 22 -5.109 4.048 13.170 1.00 0.00 C ATOM 277 CD1 LEU A 22 -3.925 3.442 13.907 1.00 0.00 C ATOM 278 CD2 LEU A 22 -5.527 5.361 13.815 1.00 0.00 C ATOM 0 H LEU A 22 -6.133 3.098 9.646 1.00 0.00 H new ATOM 0 HA LEU A 22 -6.564 5.417 11.440 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -4.455 3.304 11.275 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -3.919 4.934 11.630 1.00 0.00 H new ATOM 0 HG LEU A 22 -5.945 3.352 13.236 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -4.184 3.299 14.956 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -3.673 2.480 13.461 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -3.068 4.112 13.833 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -5.763 5.191 14.866 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -4.711 6.080 13.738 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -6.406 5.754 13.304 1.00 0.00 H new ATOM 290 N LYS A 23 -5.007 6.957 10.100 1.00 0.00 N ATOM 291 CA LYS A 23 -4.439 7.915 9.158 1.00 0.00 C ATOM 292 C LYS A 23 -2.988 7.570 8.840 1.00 0.00 C ATOM 293 O LYS A 23 -2.656 7.224 7.707 1.00 0.00 O ATOM 294 CB LYS A 23 -4.525 9.333 9.727 1.00 0.00 C ATOM 295 CG LYS A 23 -4.174 10.414 8.719 1.00 0.00 C ATOM 296 CD LYS A 23 -4.522 11.798 9.243 1.00 0.00 C ATOM 297 CE LYS A 23 -3.879 12.890 8.402 1.00 0.00 C ATOM 298 NZ LYS A 23 -4.322 14.248 8.824 1.00 0.00 N ATOM 0 H LYS A 23 -5.143 7.323 11.043 1.00 0.00 H new ATOM 0 HA LYS A 23 -5.016 7.865 8.235 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -5.536 9.507 10.097 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -3.854 9.414 10.582 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -3.109 10.368 8.490 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -4.709 10.231 7.787 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -5.604 11.927 9.243 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -4.190 11.891 10.277 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -2.794 12.820 8.484 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -4.130 12.736 7.353 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -3.862 14.964 8.227 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -5.354 14.324 8.722 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -4.060 14.405 9.818 1.00 0.00 H new ATOM 312 N SER A 24 -2.127 7.665 9.849 1.00 0.00 N ATOM 313 CA SER A 24 -0.710 7.366 9.676 1.00 0.00 C ATOM 314 C SER A 24 -0.521 6.060 8.910 1.00 0.00 C ATOM 315 O SER A 24 0.374 5.943 8.073 1.00 0.00 O ATOM 316 CB SER A 24 -0.016 7.277 11.036 1.00 0.00 C ATOM 317 OG SER A 24 0.442 8.550 11.458 1.00 0.00 O ATOM 0 H SER A 24 -2.386 7.947 10.794 1.00 0.00 H new ATOM 0 HA SER A 24 -0.261 8.175 9.099 1.00 0.00 H new ATOM 0 HB2 SER A 24 -0.707 6.872 11.775 1.00 0.00 H new ATOM 0 HB3 SER A 24 0.825 6.586 10.974 1.00 0.00 H new ATOM 0 HG SER A 24 0.880 8.467 12.331 1.00 0.00 H new ATOM 323 N GLN A 25 -1.371 5.080 9.203 1.00 0.00 N ATOM 324 CA GLN A 25 -1.297 3.782 8.543 1.00 0.00 C ATOM 325 C GLN A 25 -1.268 3.944 7.027 1.00 0.00 C ATOM 326 O GLN A 25 -0.524 3.249 6.332 1.00 0.00 O ATOM 327 CB GLN A 25 -2.485 2.910 8.953 1.00 0.00 C ATOM 328 CG GLN A 25 -2.419 2.429 10.393 1.00 0.00 C ATOM 329 CD GLN A 25 -1.157 1.642 10.689 1.00 0.00 C ATOM 330 OE1 GLN A 25 -0.818 0.700 9.972 1.00 0.00 O ATOM 331 NE2 GLN A 25 -0.455 2.025 11.748 1.00 0.00 N ATOM 0 H GLN A 25 -2.118 5.161 9.893 1.00 0.00 H new ATOM 0 HA GLN A 25 -0.373 3.295 8.855 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -3.406 3.475 8.809 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -2.535 2.045 8.292 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -2.472 3.288 11.062 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -3.289 1.807 10.604 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -0.774 2.811 12.314 1.00 0.00 H new ATOM 0 HE22 GLN A 25 0.403 1.533 11.996 1.00 0.00 H new ATOM 340 N LEU A 26 -2.081 4.863 6.519 1.00 0.00 N ATOM 341 CA LEU A 26 -2.149 5.116 5.084 1.00 0.00 C ATOM 342 C LEU A 26 -0.938 5.915 4.614 1.00 0.00 C ATOM 343 O LEU A 26 -0.377 5.644 3.551 1.00 0.00 O ATOM 344 CB LEU A 26 -3.436 5.867 4.739 1.00 0.00 C ATOM 345 CG LEU A 26 -3.524 6.430 3.320 1.00 0.00 C ATOM 346 CD1 LEU A 26 -3.734 5.309 2.314 1.00 0.00 C ATOM 347 CD2 LEU A 26 -4.645 7.454 3.221 1.00 0.00 C ATOM 0 H LEU A 26 -2.703 5.446 7.080 1.00 0.00 H new ATOM 0 HA LEU A 26 -2.148 4.155 4.570 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.279 5.193 4.894 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.552 6.691 5.443 1.00 0.00 H new ATOM 0 HG LEU A 26 -2.583 6.928 3.088 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -3.794 5.728 1.310 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -2.898 4.612 2.367 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -4.660 4.783 2.544 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -4.693 7.844 2.204 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -5.594 6.980 3.473 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -4.453 8.272 3.915 1.00 0.00 H new ATOM 359 N ILE A 27 -0.538 6.899 5.413 1.00 0.00 N ATOM 360 CA ILE A 27 0.608 7.735 5.080 1.00 0.00 C ATOM 361 C ILE A 27 1.846 6.887 4.808 1.00 0.00 C ATOM 362 O ILE A 27 2.582 7.133 3.851 1.00 0.00 O ATOM 363 CB ILE A 27 0.922 8.735 6.208 1.00 0.00 C ATOM 364 CG1 ILE A 27 -0.362 9.413 6.691 1.00 0.00 C ATOM 365 CG2 ILE A 27 1.928 9.772 5.731 1.00 0.00 C ATOM 366 CD1 ILE A 27 -0.116 10.584 7.616 1.00 0.00 C ATOM 0 H ILE A 27 -0.991 7.136 6.295 1.00 0.00 H new ATOM 0 HA ILE A 27 0.344 8.288 4.179 1.00 0.00 H new ATOM 0 HB ILE A 27 1.359 8.191 7.045 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -0.929 9.757 5.826 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -0.980 8.677 7.206 1.00 0.00 H new ATOM 0 HG21 ILE A 27 2.140 10.472 6.539 1.00 0.00 H new ATOM 0 HG22 ILE A 27 2.850 9.274 5.431 1.00 0.00 H new ATOM 0 HG23 ILE A 27 1.516 10.314 4.880 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -1.070 11.016 7.918 1.00 0.00 H new ATOM 0 HD12 ILE A 27 0.424 10.243 8.499 1.00 0.00 H new ATOM 0 HD13 ILE A 27 0.476 11.339 7.098 1.00 0.00 H new ATOM 378 N ILE A 28 2.070 5.888 5.654 1.00 0.00 N ATOM 379 CA ILE A 28 3.217 5.001 5.504 1.00 0.00 C ATOM 380 C ILE A 28 3.075 4.125 4.264 1.00 0.00 C ATOM 381 O ILE A 28 4.060 3.817 3.592 1.00 0.00 O ATOM 382 CB ILE A 28 3.398 4.099 6.739 1.00 0.00 C ATOM 383 CG1 ILE A 28 3.544 4.950 8.002 1.00 0.00 C ATOM 384 CG2 ILE A 28 4.607 3.194 6.561 1.00 0.00 C ATOM 385 CD1 ILE A 28 3.031 4.269 9.251 1.00 0.00 C ATOM 0 H ILE A 28 1.472 5.672 6.451 1.00 0.00 H new ATOM 0 HA ILE A 28 4.096 5.637 5.398 1.00 0.00 H new ATOM 0 HB ILE A 28 2.512 3.473 6.846 1.00 0.00 H new ATOM 0 HG12 ILE A 28 4.595 5.202 8.141 1.00 0.00 H new ATOM 0 HG13 ILE A 28 3.007 5.888 7.863 1.00 0.00 H new ATOM 0 HG21 ILE A 28 4.722 2.563 7.442 1.00 0.00 H new ATOM 0 HG22 ILE A 28 4.465 2.567 5.681 1.00 0.00 H new ATOM 0 HG23 ILE A 28 5.502 3.803 6.432 1.00 0.00 H new ATOM 0 HD11 ILE A 28 3.166 4.930 10.107 1.00 0.00 H new ATOM 0 HD12 ILE A 28 1.972 4.041 9.132 1.00 0.00 H new ATOM 0 HD13 ILE A 28 3.585 3.345 9.415 1.00 0.00 H new ATOM 397 N HIS A 29 1.843 3.726 3.965 1.00 0.00 N ATOM 398 CA HIS A 29 1.571 2.887 2.804 1.00 0.00 C ATOM 399 C HIS A 29 1.797 3.661 1.509 1.00 0.00 C ATOM 400 O HIS A 29 2.534 3.216 0.630 1.00 0.00 O ATOM 401 CB HIS A 29 0.137 2.360 2.853 1.00 0.00 C ATOM 402 CG HIS A 29 -0.287 1.657 1.600 1.00 0.00 C ATOM 403 ND1 HIS A 29 0.046 0.348 1.323 1.00 0.00 N ATOM 404 CD2 HIS A 29 -1.022 2.088 0.549 1.00 0.00 C ATOM 405 CE1 HIS A 29 -0.465 0.005 0.154 1.00 0.00 C ATOM 406 NE2 HIS A 29 -1.118 1.043 -0.336 1.00 0.00 N ATOM 0 H HIS A 29 1.017 3.970 4.511 1.00 0.00 H new ATOM 0 HA HIS A 29 2.261 2.043 2.827 1.00 0.00 H new ATOM 0 HB2 HIS A 29 0.039 1.675 3.695 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -0.541 3.193 3.040 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -1.453 3.071 0.429 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -0.366 -0.960 -0.320 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -1.613 1.065 -1.227 1.00 0.00 H new ATOM 414 N GLU A 30 1.156 4.821 1.399 1.00 0.00 N ATOM 415 CA GLU A 30 1.287 5.655 0.210 1.00 0.00 C ATOM 416 C GLU A 30 2.752 5.814 -0.185 1.00 0.00 C ATOM 417 O GLU A 30 3.067 6.105 -1.339 1.00 0.00 O ATOM 418 CB GLU A 30 0.661 7.030 0.453 1.00 0.00 C ATOM 419 CG GLU A 30 -0.823 6.974 0.776 1.00 0.00 C ATOM 420 CD GLU A 30 -1.344 8.276 1.353 1.00 0.00 C ATOM 421 OE1 GLU A 30 -0.559 8.991 2.011 1.00 0.00 O ATOM 422 OE2 GLU A 30 -2.537 8.581 1.147 1.00 0.00 O ATOM 0 H GLU A 30 0.542 5.204 2.118 1.00 0.00 H new ATOM 0 HA GLU A 30 0.760 5.163 -0.607 1.00 0.00 H new ATOM 0 HB2 GLU A 30 1.185 7.519 1.275 1.00 0.00 H new ATOM 0 HB3 GLU A 30 0.809 7.649 -0.432 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -1.379 6.734 -0.130 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -1.006 6.167 1.486 1.00 0.00 H new ATOM 429 N ARG A 31 3.644 5.622 0.782 1.00 0.00 N ATOM 430 CA ARG A 31 5.075 5.746 0.537 1.00 0.00 C ATOM 431 C ARG A 31 5.515 4.823 -0.595 1.00 0.00 C ATOM 432 O ARG A 31 6.398 5.166 -1.381 1.00 0.00 O ATOM 433 CB ARG A 31 5.862 5.422 1.808 1.00 0.00 C ATOM 434 CG ARG A 31 5.598 6.389 2.951 1.00 0.00 C ATOM 435 CD ARG A 31 6.364 5.993 4.204 1.00 0.00 C ATOM 436 NE ARG A 31 7.804 6.179 4.047 1.00 0.00 N ATOM 437 CZ ARG A 31 8.389 7.370 3.987 1.00 0.00 C ATOM 438 NH1 ARG A 31 7.662 8.475 4.071 1.00 0.00 N ATOM 439 NH2 ARG A 31 9.705 7.457 3.843 1.00 0.00 N ATOM 0 H ARG A 31 3.400 5.380 1.742 1.00 0.00 H new ATOM 0 HA ARG A 31 5.279 6.776 0.244 1.00 0.00 H new ATOM 0 HB2 ARG A 31 5.612 4.412 2.133 1.00 0.00 H new ATOM 0 HB3 ARG A 31 6.927 5.428 1.577 1.00 0.00 H new ATOM 0 HG2 ARG A 31 5.886 7.396 2.650 1.00 0.00 H new ATOM 0 HG3 ARG A 31 4.530 6.414 3.169 1.00 0.00 H new ATOM 0 HD2 ARG A 31 6.012 6.587 5.047 1.00 0.00 H new ATOM 0 HD3 ARG A 31 6.157 4.949 4.441 1.00 0.00 H new ATOM 0 HE ARG A 31 8.393 5.349 3.980 1.00 0.00 H new ATOM 0 HH11 ARG A 31 6.650 8.412 4.182 1.00 0.00 H new ATOM 0 HH12 ARG A 31 8.115 9.388 4.025 1.00 0.00 H new ATOM 0 HH21 ARG A 31 10.268 6.609 3.778 1.00 0.00 H new ATOM 0 HH22 ARG A 31 10.154 8.372 3.797 1.00 0.00 H new ATOM 453 N ILE A 32 4.894 3.651 -0.671 1.00 0.00 N ATOM 454 CA ILE A 32 5.220 2.679 -1.707 1.00 0.00 C ATOM 455 C ILE A 32 5.123 3.301 -3.095 1.00 0.00 C ATOM 456 O ILE A 32 5.857 2.924 -4.009 1.00 0.00 O ATOM 457 CB ILE A 32 4.292 1.452 -1.640 1.00 0.00 C ATOM 458 CG1 ILE A 32 2.893 1.816 -2.141 1.00 0.00 C ATOM 459 CG2 ILE A 32 4.228 0.912 -0.219 1.00 0.00 C ATOM 460 CD1 ILE A 32 1.958 0.630 -2.238 1.00 0.00 C ATOM 0 H ILE A 32 4.162 3.351 -0.027 1.00 0.00 H new ATOM 0 HA ILE A 32 6.246 2.358 -1.527 1.00 0.00 H new ATOM 0 HB ILE A 32 4.698 0.673 -2.285 1.00 0.00 H new ATOM 0 HG12 ILE A 32 2.458 2.558 -1.471 1.00 0.00 H new ATOM 0 HG13 ILE A 32 2.977 2.283 -3.122 1.00 0.00 H new ATOM 0 HG21 ILE A 32 3.568 0.045 -0.189 1.00 0.00 H new ATOM 0 HG22 ILE A 32 5.227 0.619 0.104 1.00 0.00 H new ATOM 0 HG23 ILE A 32 3.843 1.684 0.447 1.00 0.00 H new ATOM 0 HD11 ILE A 32 0.985 0.962 -2.600 1.00 0.00 H new ATOM 0 HD12 ILE A 32 2.371 -0.103 -2.930 1.00 0.00 H new ATOM 0 HD13 ILE A 32 1.843 0.176 -1.254 1.00 0.00 H new ATOM 472 N HIS A 33 4.213 4.259 -3.246 1.00 0.00 N ATOM 473 CA HIS A 33 4.021 4.936 -4.523 1.00 0.00 C ATOM 474 C HIS A 33 4.941 6.148 -4.639 1.00 0.00 C ATOM 475 O HIS A 33 5.544 6.386 -5.687 1.00 0.00 O ATOM 476 CB HIS A 33 2.564 5.371 -4.680 1.00 0.00 C ATOM 477 CG HIS A 33 1.579 4.276 -4.409 1.00 0.00 C ATOM 478 ND1 HIS A 33 1.444 3.168 -5.219 1.00 0.00 N ATOM 479 CD2 HIS A 33 0.680 4.121 -3.409 1.00 0.00 C ATOM 480 CE1 HIS A 33 0.503 2.380 -4.730 1.00 0.00 C ATOM 481 NE2 HIS A 33 0.023 2.936 -3.632 1.00 0.00 N ATOM 0 H HIS A 33 3.598 4.583 -2.500 1.00 0.00 H new ATOM 0 HA HIS A 33 4.271 4.234 -5.319 1.00 0.00 H new ATOM 0 HB2 HIS A 33 2.367 6.202 -4.003 1.00 0.00 H new ATOM 0 HB3 HIS A 33 2.412 5.743 -5.693 1.00 0.00 H new ATOM 0 HD2 HIS A 33 0.511 4.803 -2.588 1.00 0.00 H new ATOM 0 HE1 HIS A 33 0.181 1.441 -5.156 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -0.716 2.548 -3.045 1.00 0.00 H new ATOM 489 N THR A 34 5.045 6.912 -3.556 1.00 0.00 N ATOM 490 CA THR A 34 5.889 8.100 -3.537 1.00 0.00 C ATOM 491 C THR A 34 7.259 7.810 -4.139 1.00 0.00 C ATOM 492 O THR A 34 7.800 8.618 -4.893 1.00 0.00 O ATOM 493 CB THR A 34 6.074 8.635 -2.104 1.00 0.00 C ATOM 494 OG1 THR A 34 6.847 7.710 -1.332 1.00 0.00 O ATOM 495 CG2 THR A 34 4.727 8.862 -1.434 1.00 0.00 C ATOM 0 H THR A 34 4.555 6.729 -2.680 1.00 0.00 H new ATOM 0 HA THR A 34 5.384 8.857 -4.137 1.00 0.00 H new ATOM 0 HB THR A 34 6.600 9.588 -2.160 1.00 0.00 H new ATOM 0 HG1 THR A 34 6.804 6.823 -1.746 1.00 0.00 H new ATOM 0 HG21 THR A 34 4.882 9.240 -0.423 1.00 0.00 H new ATOM 0 HG22 THR A 34 4.153 9.589 -2.009 1.00 0.00 H new ATOM 0 HG23 THR A 34 4.180 7.920 -1.389 1.00 0.00 H new