USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 205 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 CYS SG : rot -135:sc= -0.686 USER MOD Set 1.2: A 18 CYS SG : rot -92:sc= 0.525 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -1.43 X(o=-7.4,f=-7.6) USER MOD Set 1.4: A 32 GLN : amide:sc= 0.00634 X(o=-7.4,f=-7.5) USER MOD Set 1.5: A 35 HIS : no HE2:sc= -5.86! C(o=-7.4!,f=-11!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 150:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc=-0.00047 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= -0.637 USER MOD Single : A 24 LYS NZ :NH3+ -154:sc= -0.189 (180deg=-0.784) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.366 X(o=-0.37,f=-0.38) USER MOD Single : A 29 HIS : no HD1:sc= -0.84 K(o=-0.84,f=-0.2) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -4.104 13.019 -0.565 1.00 0.00 N ATOM 103 CA LYS A 11 -2.747 12.636 -0.194 1.00 0.00 C ATOM 104 C LYS A 11 -2.043 11.937 -1.352 1.00 0.00 C ATOM 105 O LYS A 11 -2.675 11.356 -2.235 1.00 0.00 O ATOM 106 CB LYS A 11 -2.772 11.718 1.031 1.00 0.00 C ATOM 107 CG LYS A 11 -3.130 12.436 2.321 1.00 0.00 C ATOM 108 CD LYS A 11 -4.633 12.464 2.544 1.00 0.00 C ATOM 109 CE LYS A 11 -4.975 12.611 4.019 1.00 0.00 C ATOM 110 NZ LYS A 11 -5.092 14.040 4.421 1.00 0.00 N ATOM 0 HA LYS A 11 -2.194 13.543 0.050 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.491 10.916 0.860 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.794 11.250 1.144 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.646 11.939 3.162 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.747 13.456 2.289 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -5.070 13.291 1.984 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.077 11.547 2.156 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -5.913 12.097 4.227 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -4.206 12.126 4.620 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -5.326 14.098 5.433 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -4.189 14.525 4.246 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -5.843 14.497 3.865 1.00 0.00 H new ATOM 124 N PRO A 12 -0.703 11.990 -1.350 1.00 0.00 N ATOM 125 CA PRO A 12 0.116 11.365 -2.393 1.00 0.00 C ATOM 126 C PRO A 12 0.079 9.842 -2.324 1.00 0.00 C ATOM 127 O PRO A 12 -0.794 9.261 -1.680 1.00 0.00 O ATOM 128 CB PRO A 12 1.526 11.880 -2.094 1.00 0.00 C ATOM 129 CG PRO A 12 1.512 12.197 -0.638 1.00 0.00 C ATOM 130 CD PRO A 12 0.116 12.665 -0.329 1.00 0.00 C ATOM 0 HA PRO A 12 -0.239 11.613 -3.393 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.280 11.129 -2.328 1.00 0.00 H new ATOM 0 HB3 PRO A 12 1.760 12.763 -2.689 1.00 0.00 H new ATOM 0 HG2 PRO A 12 1.769 11.319 -0.045 1.00 0.00 H new ATOM 0 HG3 PRO A 12 2.244 12.969 -0.400 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -0.188 12.385 0.680 1.00 0.00 H new ATOM 0 HD3 PRO A 12 0.031 13.749 -0.398 1.00 0.00 H new ATOM 138 N TYR A 13 1.032 9.202 -2.991 1.00 0.00 N ATOM 139 CA TYR A 13 1.108 7.746 -3.007 1.00 0.00 C ATOM 140 C TYR A 13 -0.285 7.129 -3.105 1.00 0.00 C ATOM 141 O TYR A 13 -0.641 6.249 -2.322 1.00 0.00 O ATOM 142 CB TYR A 13 1.816 7.237 -1.751 1.00 0.00 C ATOM 143 CG TYR A 13 3.227 7.757 -1.599 1.00 0.00 C ATOM 144 CD1 TYR A 13 3.476 8.984 -0.995 1.00 0.00 C ATOM 145 CD2 TYR A 13 4.313 7.021 -2.057 1.00 0.00 C ATOM 146 CE1 TYR A 13 4.763 9.464 -0.855 1.00 0.00 C ATOM 147 CE2 TYR A 13 5.605 7.492 -1.920 1.00 0.00 C ATOM 148 CZ TYR A 13 5.825 8.714 -1.319 1.00 0.00 C ATOM 149 OH TYR A 13 7.109 9.188 -1.180 1.00 0.00 O ATOM 0 H TYR A 13 1.763 9.668 -3.528 1.00 0.00 H new ATOM 0 HA TYR A 13 1.681 7.447 -3.885 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.235 7.525 -0.875 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.840 6.147 -1.774 1.00 0.00 H new ATOM 0 HD1 TYR A 13 2.648 9.572 -0.629 1.00 0.00 H new ATOM 0 HD2 TYR A 13 4.144 6.064 -2.528 1.00 0.00 H new ATOM 0 HE1 TYR A 13 4.938 10.421 -0.385 1.00 0.00 H new ATOM 0 HE2 TYR A 13 6.438 6.907 -2.281 1.00 0.00 H new ATOM 0 HH TYR A 13 7.728 8.434 -1.091 1.00 0.00 H new ATOM 159 N GLU A 14 -1.066 7.599 -4.072 1.00 0.00 N ATOM 160 CA GLU A 14 -2.420 7.095 -4.272 1.00 0.00 C ATOM 161 C GLU A 14 -2.394 5.667 -4.811 1.00 0.00 C ATOM 162 O GLU A 14 -1.867 5.409 -5.893 1.00 0.00 O ATOM 163 CB GLU A 14 -3.189 8.001 -5.235 1.00 0.00 C ATOM 164 CG GLU A 14 -4.698 7.906 -5.087 1.00 0.00 C ATOM 165 CD GLU A 14 -5.438 8.751 -6.106 1.00 0.00 C ATOM 166 OE1 GLU A 14 -5.153 9.964 -6.190 1.00 0.00 O ATOM 167 OE2 GLU A 14 -6.303 8.200 -6.818 1.00 0.00 O ATOM 0 H GLU A 14 -0.785 8.327 -4.729 1.00 0.00 H new ATOM 0 HA GLU A 14 -2.925 7.092 -3.306 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -2.881 9.034 -5.073 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -2.916 7.744 -6.258 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -5.005 6.865 -5.192 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -4.982 8.222 -4.083 1.00 0.00 H new ATOM 174 N CYS A 15 -2.967 4.743 -4.047 1.00 0.00 N ATOM 175 CA CYS A 15 -3.010 3.341 -4.445 1.00 0.00 C ATOM 176 C CYS A 15 -3.679 3.182 -5.808 1.00 0.00 C ATOM 177 O CYS A 15 -4.823 3.592 -6.000 1.00 0.00 O ATOM 178 CB CYS A 15 -3.760 2.515 -3.398 1.00 0.00 C ATOM 179 SG CYS A 15 -3.308 0.750 -3.380 1.00 0.00 S ATOM 0 H CYS A 15 -3.408 4.940 -3.149 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.985 2.979 -4.519 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.569 2.938 -2.412 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.831 2.603 -3.580 1.00 0.00 H new ATOM 0 HG CYS A 15 -4.386 0.027 -3.311 1.00 0.00 H new ATOM 184 N SER A 16 -2.955 2.585 -6.749 1.00 0.00 N ATOM 185 CA SER A 16 -3.476 2.376 -8.095 1.00 0.00 C ATOM 186 C SER A 16 -4.192 1.033 -8.197 1.00 0.00 C ATOM 187 O SER A 16 -4.152 0.372 -9.236 1.00 0.00 O ATOM 188 CB SER A 16 -2.342 2.441 -9.120 1.00 0.00 C ATOM 189 OG SER A 16 -1.519 1.290 -9.043 1.00 0.00 O ATOM 0 H SER A 16 -2.007 2.238 -6.605 1.00 0.00 H new ATOM 0 HA SER A 16 -4.194 3.168 -8.307 1.00 0.00 H new ATOM 0 HB2 SER A 16 -2.759 2.527 -10.123 1.00 0.00 H new ATOM 0 HB3 SER A 16 -1.741 3.334 -8.946 1.00 0.00 H new ATOM 0 HG SER A 16 -0.803 1.355 -9.709 1.00 0.00 H new ATOM 195 N ASP A 17 -4.848 0.635 -7.112 1.00 0.00 N ATOM 196 CA ASP A 17 -5.575 -0.629 -7.078 1.00 0.00 C ATOM 197 C ASP A 17 -7.005 -0.420 -6.589 1.00 0.00 C ATOM 198 O ASP A 17 -7.945 -1.014 -7.116 1.00 0.00 O ATOM 199 CB ASP A 17 -4.855 -1.632 -6.175 1.00 0.00 C ATOM 200 CG ASP A 17 -3.855 -2.481 -6.935 1.00 0.00 C ATOM 201 OD1 ASP A 17 -2.781 -1.955 -7.292 1.00 0.00 O ATOM 202 OD2 ASP A 17 -4.148 -3.672 -7.173 1.00 0.00 O ATOM 0 H ASP A 17 -4.891 1.170 -6.244 1.00 0.00 H new ATOM 0 HA ASP A 17 -5.611 -1.027 -8.092 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -4.340 -1.095 -5.378 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -5.590 -2.281 -5.699 1.00 0.00 H new ATOM 207 N CYS A 18 -7.161 0.427 -5.577 1.00 0.00 N ATOM 208 CA CYS A 18 -8.475 0.714 -5.015 1.00 0.00 C ATOM 209 C CYS A 18 -8.794 2.203 -5.109 1.00 0.00 C ATOM 210 O CYS A 18 -9.872 2.590 -5.557 1.00 0.00 O ATOM 211 CB CYS A 18 -8.538 0.259 -3.556 1.00 0.00 C ATOM 212 SG CYS A 18 -7.172 0.879 -2.523 1.00 0.00 S ATOM 0 H CYS A 18 -6.393 0.927 -5.129 1.00 0.00 H new ATOM 0 HA CYS A 18 -9.218 0.165 -5.593 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -9.483 0.588 -3.125 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -8.536 -0.831 -3.526 1.00 0.00 H new ATOM 0 HG CYS A 18 -6.204 0.012 -2.518 1.00 0.00 H new ATOM 217 N GLY A 19 -7.847 3.034 -4.684 1.00 0.00 N ATOM 218 CA GLY A 19 -8.046 4.470 -4.729 1.00 0.00 C ATOM 219 C GLY A 19 -7.514 5.168 -3.492 1.00 0.00 C ATOM 220 O GLY A 19 -7.348 6.388 -3.481 1.00 0.00 O ATOM 0 H GLY A 19 -6.946 2.738 -4.309 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -7.551 4.875 -5.612 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -9.110 4.683 -4.834 1.00 0.00 H new ATOM 224 N LYS A 20 -7.247 4.393 -2.447 1.00 0.00 N ATOM 225 CA LYS A 20 -6.731 4.943 -1.199 1.00 0.00 C ATOM 226 C LYS A 20 -5.509 5.820 -1.454 1.00 0.00 C ATOM 227 O LYS A 20 -4.959 5.829 -2.555 1.00 0.00 O ATOM 228 CB LYS A 20 -6.368 3.814 -0.231 1.00 0.00 C ATOM 229 CG LYS A 20 -6.345 4.244 1.225 1.00 0.00 C ATOM 230 CD LYS A 20 -6.498 3.057 2.160 1.00 0.00 C ATOM 231 CE LYS A 20 -6.548 3.496 3.615 1.00 0.00 C ATOM 232 NZ LYS A 20 -6.633 2.333 4.543 1.00 0.00 N ATOM 0 H LYS A 20 -7.379 3.382 -2.439 1.00 0.00 H new ATOM 0 HA LYS A 20 -7.512 5.559 -0.753 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -7.084 3.001 -0.350 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -5.389 3.418 -0.499 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.408 4.758 1.439 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -7.149 4.958 1.407 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -7.409 2.512 1.912 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -5.665 2.369 2.015 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -5.659 4.082 3.848 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -7.409 4.147 3.769 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -6.665 2.674 5.525 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -7.494 1.787 4.338 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -5.799 1.725 4.415 1.00 0.00 H new ATOM 246 N SER A 21 -5.090 6.556 -0.430 1.00 0.00 N ATOM 247 CA SER A 21 -3.935 7.439 -0.544 1.00 0.00 C ATOM 248 C SER A 21 -3.110 7.423 0.739 1.00 0.00 C ATOM 249 O SER A 21 -3.639 7.200 1.828 1.00 0.00 O ATOM 250 CB SER A 21 -4.386 8.867 -0.857 1.00 0.00 C ATOM 251 OG SER A 21 -5.339 8.882 -1.906 1.00 0.00 O ATOM 0 H SER A 21 -5.533 6.558 0.489 1.00 0.00 H new ATOM 0 HA SER A 21 -3.311 7.076 -1.361 1.00 0.00 H new ATOM 0 HB2 SER A 21 -4.816 9.320 0.036 1.00 0.00 H new ATOM 0 HB3 SER A 21 -3.523 9.471 -1.137 1.00 0.00 H new ATOM 0 HG SER A 21 -5.613 9.806 -2.086 1.00 0.00 H new ATOM 257 N PHE A 22 -1.810 7.662 0.602 1.00 0.00 N ATOM 258 CA PHE A 22 -0.910 7.675 1.749 1.00 0.00 C ATOM 259 C PHE A 22 0.145 8.767 1.601 1.00 0.00 C ATOM 260 O PHE A 22 0.535 9.121 0.487 1.00 0.00 O ATOM 261 CB PHE A 22 -0.231 6.313 1.908 1.00 0.00 C ATOM 262 CG PHE A 22 -1.194 5.160 1.913 1.00 0.00 C ATOM 263 CD1 PHE A 22 -1.708 4.664 0.725 1.00 0.00 C ATOM 264 CD2 PHE A 22 -1.586 4.573 3.105 1.00 0.00 C ATOM 265 CE1 PHE A 22 -2.595 3.604 0.727 1.00 0.00 C ATOM 266 CE2 PHE A 22 -2.473 3.513 3.113 1.00 0.00 C ATOM 267 CZ PHE A 22 -2.977 3.027 1.923 1.00 0.00 C ATOM 0 H PHE A 22 -1.356 7.849 -0.292 1.00 0.00 H new ATOM 0 HA PHE A 22 -1.502 7.884 2.640 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.484 6.175 1.097 1.00 0.00 H new ATOM 0 HB3 PHE A 22 0.337 6.306 2.838 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.412 5.111 -0.213 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.194 4.948 4.039 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.989 3.227 -0.205 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.772 3.065 4.049 1.00 0.00 H new ATOM 0 HZ PHE A 22 -3.669 2.197 1.927 1.00 0.00 H new ATOM 277 N ILE A 23 0.602 9.297 2.730 1.00 0.00 N ATOM 278 CA ILE A 23 1.612 10.349 2.726 1.00 0.00 C ATOM 279 C ILE A 23 3.015 9.763 2.606 1.00 0.00 C ATOM 280 O ILE A 23 3.884 10.334 1.947 1.00 0.00 O ATOM 281 CB ILE A 23 1.535 11.209 4.001 1.00 0.00 C ATOM 282 CG1 ILE A 23 0.141 11.824 4.143 1.00 0.00 C ATOM 283 CG2 ILE A 23 2.599 12.295 3.972 1.00 0.00 C ATOM 284 CD1 ILE A 23 -0.139 12.374 5.524 1.00 0.00 C ATOM 0 H ILE A 23 0.289 9.016 3.659 1.00 0.00 H new ATOM 0 HA ILE A 23 1.408 10.979 1.860 1.00 0.00 H new ATOM 0 HB ILE A 23 1.720 10.570 4.865 1.00 0.00 H new ATOM 0 HG12 ILE A 23 0.030 12.625 3.412 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -0.607 11.068 3.903 1.00 0.00 H new ATOM 0 HG21 ILE A 23 2.532 12.895 4.880 1.00 0.00 H new ATOM 0 HG22 ILE A 23 3.586 11.836 3.912 1.00 0.00 H new ATOM 0 HG23 ILE A 23 2.443 12.934 3.103 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -1.144 12.794 5.551 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -0.061 11.572 6.258 1.00 0.00 H new ATOM 0 HD13 ILE A 23 0.586 13.153 5.759 1.00 0.00 H new ATOM 296 N LYS A 24 3.229 8.618 3.245 1.00 0.00 N ATOM 297 CA LYS A 24 4.525 7.951 3.209 1.00 0.00 C ATOM 298 C LYS A 24 4.507 6.781 2.231 1.00 0.00 C ATOM 299 O LYS A 24 3.448 6.241 1.910 1.00 0.00 O ATOM 300 CB LYS A 24 4.906 7.456 4.606 1.00 0.00 C ATOM 301 CG LYS A 24 5.619 8.500 5.447 1.00 0.00 C ATOM 302 CD LYS A 24 7.031 8.753 4.944 1.00 0.00 C ATOM 303 CE LYS A 24 7.545 10.114 5.388 1.00 0.00 C ATOM 304 NZ LYS A 24 6.725 11.225 4.832 1.00 0.00 N ATOM 0 H LYS A 24 2.521 8.132 3.795 1.00 0.00 H new ATOM 0 HA LYS A 24 5.268 8.673 2.871 1.00 0.00 H new ATOM 0 HB2 LYS A 24 4.004 7.136 5.127 1.00 0.00 H new ATOM 0 HB3 LYS A 24 5.547 6.580 4.510 1.00 0.00 H new ATOM 0 HG2 LYS A 24 5.053 9.431 5.429 1.00 0.00 H new ATOM 0 HG3 LYS A 24 5.655 8.169 6.485 1.00 0.00 H new ATOM 0 HD2 LYS A 24 7.696 7.973 5.315 1.00 0.00 H new ATOM 0 HD3 LYS A 24 7.047 8.694 3.856 1.00 0.00 H new ATOM 0 HE2 LYS A 24 7.538 10.167 6.477 1.00 0.00 H new ATOM 0 HE3 LYS A 24 8.581 10.233 5.070 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 7.305 12.086 4.767 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 6.384 10.964 3.885 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 5.912 11.402 5.456 1.00 0.00 H new ATOM 318 N LYS A 25 5.687 6.391 1.760 1.00 0.00 N ATOM 319 CA LYS A 25 5.808 5.283 0.820 1.00 0.00 C ATOM 320 C LYS A 25 5.487 3.956 1.500 1.00 0.00 C ATOM 321 O LYS A 25 4.550 3.259 1.111 1.00 0.00 O ATOM 322 CB LYS A 25 7.221 5.238 0.232 1.00 0.00 C ATOM 323 CG LYS A 25 7.322 4.422 -1.045 1.00 0.00 C ATOM 324 CD LYS A 25 8.684 4.579 -1.700 1.00 0.00 C ATOM 325 CE LYS A 25 8.728 5.798 -2.608 1.00 0.00 C ATOM 326 NZ LYS A 25 9.965 5.829 -3.436 1.00 0.00 N ATOM 0 H LYS A 25 6.574 6.826 2.014 1.00 0.00 H new ATOM 0 HA LYS A 25 5.091 5.442 0.015 1.00 0.00 H new ATOM 0 HB2 LYS A 25 7.554 6.256 0.030 1.00 0.00 H new ATOM 0 HB3 LYS A 25 7.901 4.821 0.974 1.00 0.00 H new ATOM 0 HG2 LYS A 25 7.144 3.370 -0.821 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.544 4.736 -1.741 1.00 0.00 H new ATOM 0 HD2 LYS A 25 9.451 4.669 -0.931 1.00 0.00 H new ATOM 0 HD3 LYS A 25 8.916 3.685 -2.278 1.00 0.00 H new ATOM 0 HE2 LYS A 25 7.855 5.797 -3.260 1.00 0.00 H new ATOM 0 HE3 LYS A 25 8.673 6.703 -2.003 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 9.957 6.675 -4.041 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 10.798 5.856 -2.814 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 10.005 4.978 -4.032 1.00 0.00 H new ATOM 340 N SER A 26 6.270 3.612 2.518 1.00 0.00 N ATOM 341 CA SER A 26 6.070 2.367 3.250 1.00 0.00 C ATOM 342 C SER A 26 4.592 2.149 3.556 1.00 0.00 C ATOM 343 O SER A 26 4.071 1.045 3.395 1.00 0.00 O ATOM 344 CB SER A 26 6.875 2.381 4.551 1.00 0.00 C ATOM 345 OG SER A 26 8.252 2.160 4.302 1.00 0.00 O ATOM 0 H SER A 26 7.049 4.178 2.854 1.00 0.00 H new ATOM 0 HA SER A 26 6.419 1.546 2.624 1.00 0.00 H new ATOM 0 HB2 SER A 26 6.743 3.339 5.054 1.00 0.00 H new ATOM 0 HB3 SER A 26 6.496 1.612 5.225 1.00 0.00 H new ATOM 0 HG SER A 26 8.744 2.175 5.149 1.00 0.00 H new ATOM 351 N GLN A 27 3.922 3.208 3.997 1.00 0.00 N ATOM 352 CA GLN A 27 2.503 3.132 4.326 1.00 0.00 C ATOM 353 C GLN A 27 1.716 2.481 3.193 1.00 0.00 C ATOM 354 O GLN A 27 0.846 1.642 3.431 1.00 0.00 O ATOM 355 CB GLN A 27 1.949 4.529 4.611 1.00 0.00 C ATOM 356 CG GLN A 27 2.307 5.056 5.991 1.00 0.00 C ATOM 357 CD GLN A 27 1.928 4.094 7.099 1.00 0.00 C ATOM 358 OE1 GLN A 27 2.785 3.424 7.676 1.00 0.00 O ATOM 359 NE2 GLN A 27 0.638 4.021 7.404 1.00 0.00 N ATOM 0 H GLN A 27 4.338 4.129 4.135 1.00 0.00 H new ATOM 0 HA GLN A 27 2.395 2.517 5.219 1.00 0.00 H new ATOM 0 HB2 GLN A 27 2.326 5.221 3.858 1.00 0.00 H new ATOM 0 HB3 GLN A 27 0.864 4.508 4.510 1.00 0.00 H new ATOM 0 HG2 GLN A 27 3.379 5.251 6.035 1.00 0.00 H new ATOM 0 HG3 GLN A 27 1.803 6.009 6.154 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -0.038 4.595 6.900 1.00 0.00 H new ATOM 0 HE22 GLN A 27 0.323 3.391 8.142 1.00 0.00 H new ATOM 368 N LEU A 28 2.026 2.873 1.962 1.00 0.00 N ATOM 369 CA LEU A 28 1.347 2.327 0.792 1.00 0.00 C ATOM 370 C LEU A 28 1.759 0.878 0.550 1.00 0.00 C ATOM 371 O LEU A 28 0.925 -0.028 0.575 1.00 0.00 O ATOM 372 CB LEU A 28 1.661 3.172 -0.444 1.00 0.00 C ATOM 373 CG LEU A 28 1.235 2.579 -1.788 1.00 0.00 C ATOM 374 CD1 LEU A 28 -0.281 2.512 -1.885 1.00 0.00 C ATOM 375 CD2 LEU A 28 1.810 3.395 -2.936 1.00 0.00 C ATOM 0 H LEU A 28 2.743 3.567 1.748 1.00 0.00 H new ATOM 0 HA LEU A 28 0.274 2.353 0.980 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.178 4.142 -0.328 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.736 3.352 -0.473 1.00 0.00 H new ATOM 0 HG LEU A 28 1.628 1.565 -1.858 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.566 2.088 -2.848 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.670 1.885 -1.083 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.696 3.516 -1.794 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.497 2.959 -3.885 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.447 4.421 -2.871 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.898 3.391 -2.876 1.00 0.00 H new ATOM 387 N HIS A 29 3.050 0.666 0.318 1.00 0.00 N ATOM 388 CA HIS A 29 3.574 -0.673 0.074 1.00 0.00 C ATOM 389 C HIS A 29 2.899 -1.694 0.985 1.00 0.00 C ATOM 390 O HIS A 29 2.437 -2.740 0.528 1.00 0.00 O ATOM 391 CB HIS A 29 5.087 -0.700 0.291 1.00 0.00 C ATOM 392 CG HIS A 29 5.865 -0.094 -0.836 1.00 0.00 C ATOM 393 ND1 HIS A 29 7.051 0.585 -0.653 1.00 0.00 N ATOM 394 CD2 HIS A 29 5.621 -0.070 -2.167 1.00 0.00 C ATOM 395 CE1 HIS A 29 7.502 1.002 -1.822 1.00 0.00 C ATOM 396 NE2 HIS A 29 6.653 0.617 -2.758 1.00 0.00 N ATOM 0 H HIS A 29 3.753 1.405 0.294 1.00 0.00 H new ATOM 0 HA HIS A 29 3.359 -0.937 -0.961 1.00 0.00 H new ATOM 0 HB2 HIS A 29 5.323 -0.167 1.212 1.00 0.00 H new ATOM 0 HB3 HIS A 29 5.408 -1.733 0.429 1.00 0.00 H new ATOM 0 HD2 HIS A 29 4.773 -0.509 -2.671 1.00 0.00 H new ATOM 0 HE1 HIS A 29 8.411 1.563 -1.985 1.00 0.00 H new ATOM 0 HE2 HIS A 29 6.748 0.800 -3.757 1.00 0.00 H new ATOM 404 N VAL A 30 2.847 -1.384 2.277 1.00 0.00 N ATOM 405 CA VAL A 30 2.228 -2.274 3.252 1.00 0.00 C ATOM 406 C VAL A 30 0.768 -2.540 2.905 1.00 0.00 C ATOM 407 O VAL A 30 0.295 -3.674 2.988 1.00 0.00 O ATOM 408 CB VAL A 30 2.308 -1.690 4.675 1.00 0.00 C ATOM 409 CG1 VAL A 30 1.570 -2.583 5.661 1.00 0.00 C ATOM 410 CG2 VAL A 30 3.759 -1.506 5.093 1.00 0.00 C ATOM 0 H VAL A 30 3.226 -0.523 2.672 1.00 0.00 H new ATOM 0 HA VAL A 30 2.782 -3.212 3.220 1.00 0.00 H new ATOM 0 HB VAL A 30 1.826 -0.712 4.676 1.00 0.00 H new ATOM 0 HG11 VAL A 30 1.637 -2.154 6.661 1.00 0.00 H new ATOM 0 HG12 VAL A 30 0.523 -2.660 5.369 1.00 0.00 H new ATOM 0 HG13 VAL A 30 2.020 -3.576 5.661 1.00 0.00 H new ATOM 0 HG21 VAL A 30 3.798 -1.093 6.101 1.00 0.00 H new ATOM 0 HG22 VAL A 30 4.267 -2.470 5.077 1.00 0.00 H new ATOM 0 HG23 VAL A 30 4.253 -0.823 4.402 1.00 0.00 H new ATOM 420 N HIS A 31 0.056 -1.486 2.516 1.00 0.00 N ATOM 421 CA HIS A 31 -1.352 -1.606 2.154 1.00 0.00 C ATOM 422 C HIS A 31 -1.521 -2.467 0.907 1.00 0.00 C ATOM 423 O HIS A 31 -2.207 -3.489 0.936 1.00 0.00 O ATOM 424 CB HIS A 31 -1.959 -0.222 1.920 1.00 0.00 C ATOM 425 CG HIS A 31 -3.199 -0.247 1.080 1.00 0.00 C ATOM 426 ND1 HIS A 31 -4.461 -0.420 1.607 1.00 0.00 N ATOM 427 CD2 HIS A 31 -3.365 -0.116 -0.257 1.00 0.00 C ATOM 428 CE1 HIS A 31 -5.350 -0.397 0.631 1.00 0.00 C ATOM 429 NE2 HIS A 31 -4.711 -0.214 -0.511 1.00 0.00 N ATOM 0 H HIS A 31 0.431 -0.540 2.444 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.875 -2.089 2.980 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.192 0.231 2.884 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.217 0.415 1.439 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -4.675 -0.546 2.596 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.585 0.037 -0.988 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -6.418 -0.509 0.746 1.00 0.00 H new ATOM 437 N GLN A 32 -0.894 -2.046 -0.187 1.00 0.00 N ATOM 438 CA GLN A 32 -0.977 -2.779 -1.445 1.00 0.00 C ATOM 439 C GLN A 32 -0.917 -4.283 -1.203 1.00 0.00 C ATOM 440 O GLN A 32 -1.478 -5.068 -1.969 1.00 0.00 O ATOM 441 CB GLN A 32 0.154 -2.354 -2.383 1.00 0.00 C ATOM 442 CG GLN A 32 0.299 -0.847 -2.518 1.00 0.00 C ATOM 443 CD GLN A 32 0.948 -0.439 -3.826 1.00 0.00 C ATOM 444 OE1 GLN A 32 2.137 -0.676 -4.043 1.00 0.00 O ATOM 445 NE2 GLN A 32 0.170 0.179 -4.706 1.00 0.00 N ATOM 0 H GLN A 32 -0.323 -1.202 -0.228 1.00 0.00 H new ATOM 0 HA GLN A 32 -1.933 -2.543 -1.912 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.093 -2.770 -2.018 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.022 -2.783 -3.369 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.685 -0.383 -2.444 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.894 -0.467 -1.687 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.810 0.355 -4.485 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.552 0.478 -5.603 1.00 0.00 H new ATOM 454 N ARG A 33 -0.232 -4.679 -0.135 1.00 0.00 N ATOM 455 CA ARG A 33 -0.097 -6.090 0.206 1.00 0.00 C ATOM 456 C ARG A 33 -1.434 -6.812 0.074 1.00 0.00 C ATOM 457 O ARG A 33 -1.505 -7.914 -0.471 1.00 0.00 O ATOM 458 CB ARG A 33 0.440 -6.243 1.630 1.00 0.00 C ATOM 459 CG ARG A 33 1.857 -5.723 1.806 1.00 0.00 C ATOM 460 CD ARG A 33 2.386 -6.008 3.203 1.00 0.00 C ATOM 461 NE ARG A 33 2.920 -7.362 3.320 1.00 0.00 N ATOM 462 CZ ARG A 33 4.133 -7.711 2.906 1.00 0.00 C ATOM 463 NH1 ARG A 33 4.932 -6.811 2.350 1.00 0.00 N ATOM 464 NH2 ARG A 33 4.549 -8.964 3.047 1.00 0.00 N ATOM 0 H ARG A 33 0.238 -4.043 0.509 1.00 0.00 H new ATOM 0 HA ARG A 33 0.609 -6.541 -0.491 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.220 -5.713 2.317 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.411 -7.296 1.909 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.510 -6.187 1.067 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.877 -4.649 1.620 1.00 0.00 H new ATOM 0 HD2 ARG A 33 3.166 -5.288 3.449 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.585 -5.870 3.929 1.00 0.00 H new ATOM 0 HE ARG A 33 2.330 -8.079 3.742 1.00 0.00 H new ATOM 0 HH11 ARG A 33 4.616 -5.848 2.239 1.00 0.00 H new ATOM 0 HH12 ARG A 33 5.863 -7.082 2.033 1.00 0.00 H new ATOM 0 HH21 ARG A 33 3.937 -9.660 3.474 1.00 0.00 H new ATOM 0 HH22 ARG A 33 5.481 -9.231 2.729 1.00 0.00 H new ATOM 478 N ILE A 34 -2.492 -6.184 0.578 1.00 0.00 N ATOM 479 CA ILE A 34 -3.826 -6.766 0.516 1.00 0.00 C ATOM 480 C ILE A 34 -4.242 -7.037 -0.926 1.00 0.00 C ATOM 481 O ILE A 34 -4.927 -8.019 -1.212 1.00 0.00 O ATOM 482 CB ILE A 34 -4.872 -5.848 1.175 1.00 0.00 C ATOM 483 CG1 ILE A 34 -5.128 -4.619 0.300 1.00 0.00 C ATOM 484 CG2 ILE A 34 -4.410 -5.429 2.563 1.00 0.00 C ATOM 485 CD1 ILE A 34 -6.288 -3.771 0.774 1.00 0.00 C ATOM 0 H ILE A 34 -2.450 -5.272 1.034 1.00 0.00 H new ATOM 0 HA ILE A 34 -3.784 -7.708 1.063 1.00 0.00 H new ATOM 0 HB ILE A 34 -5.806 -6.400 1.275 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -4.227 -4.006 0.275 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -5.320 -4.944 -0.722 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -5.160 -4.780 3.016 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -4.274 -6.314 3.184 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -3.465 -4.891 2.485 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -6.411 -2.918 0.107 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -7.200 -4.368 0.772 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -6.089 -3.415 1.785 1.00 0.00 H new ATOM 497 N HIS A 35 -3.820 -6.160 -1.832 1.00 0.00 N ATOM 498 CA HIS A 35 -4.147 -6.306 -3.247 1.00 0.00 C ATOM 499 C HIS A 35 -3.445 -7.523 -3.843 1.00 0.00 C ATOM 500 O HIS A 35 -4.093 -8.450 -4.330 1.00 0.00 O ATOM 501 CB HIS A 35 -3.750 -5.046 -4.016 1.00 0.00 C ATOM 502 CG HIS A 35 -4.607 -3.858 -3.703 1.00 0.00 C ATOM 503 ND1 HIS A 35 -5.970 -3.943 -3.514 1.00 0.00 N ATOM 504 CD2 HIS A 35 -4.287 -2.553 -3.545 1.00 0.00 C ATOM 505 CE1 HIS A 35 -6.452 -2.741 -3.254 1.00 0.00 C ATOM 506 NE2 HIS A 35 -5.451 -1.879 -3.267 1.00 0.00 N ATOM 0 H HIS A 35 -3.252 -5.342 -1.612 1.00 0.00 H new ATOM 0 HA HIS A 35 -5.224 -6.451 -3.334 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -2.712 -4.804 -3.790 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -3.804 -5.251 -5.085 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -6.520 -4.800 -3.567 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -3.300 -2.122 -3.623 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -7.488 -2.503 -3.063 1.00 0.00 H new