USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 195 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 144:sc= 1.44 USER MOD Set 1.2: A 18 CYS SG : rot -59:sc= -0.444 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -1.17 K(o=-6.1,f=-12) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -5.95! C(o=-6.1!,f=-8.2!) USER MOD Set 2.1: A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 23 THR OG1 : rot -15:sc= 0.823 USER MOD Single : A 14 GLN : amide:sc= -0.0416 X(o=-0.042,f=-0.019) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 GLN : amide:sc= -0.0101 K(o=-0.01,f=-1.1) USER MOD Single : A 25 ASN :FLIP amide:sc= -1.11! C(o=-2.1!,f=-1.1!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.0477 X(o=-0.048,f=-0.47) USER MOD Single : A 29 HIS : no HD1:sc= -0.012 X(o=-0.012,f=0) USER MOD Single : A 30 SER OG : rot -73:sc= 0.0569 USER MOD Single : A 32 GLN : amide:sc= -0.379 K(o=-0.38,f=-2.5!) USER MOD ----------------------------------------------------------------- ATOM 99 N LYS A 11 -9.304 -3.321 3.601 1.00 0.00 N ATOM 100 CA LYS A 11 -9.472 -1.873 3.576 1.00 0.00 C ATOM 101 C LYS A 11 -9.019 -1.295 2.240 1.00 0.00 C ATOM 102 O LYS A 11 -8.052 -1.757 1.633 1.00 0.00 O ATOM 103 CB LYS A 11 -8.683 -1.228 4.717 1.00 0.00 C ATOM 104 CG LYS A 11 -9.326 -1.409 6.081 1.00 0.00 C ATOM 105 CD LYS A 11 -10.705 -0.772 6.137 1.00 0.00 C ATOM 106 CE LYS A 11 -11.266 -0.781 7.550 1.00 0.00 C ATOM 107 NZ LYS A 11 -12.700 -0.379 7.580 1.00 0.00 N ATOM 0 HA LYS A 11 -10.532 -1.653 3.705 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.679 -1.653 4.739 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.574 -0.162 4.515 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -9.406 -2.472 6.308 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -8.688 -0.966 6.846 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -10.648 0.254 5.774 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -11.382 -1.308 5.472 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -11.159 -1.778 7.977 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -10.686 -0.103 8.176 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -13.045 -0.398 8.561 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -12.799 0.583 7.196 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -13.258 -1.041 7.004 1.00 0.00 H new ATOM 121 N PRO A 12 -9.731 -0.260 1.769 1.00 0.00 N ATOM 122 CA PRO A 12 -9.418 0.404 0.501 1.00 0.00 C ATOM 123 C PRO A 12 -8.120 1.201 0.568 1.00 0.00 C ATOM 124 O PRO A 12 -7.284 1.123 -0.333 1.00 0.00 O ATOM 125 CB PRO A 12 -10.610 1.340 0.287 1.00 0.00 C ATOM 126 CG PRO A 12 -11.136 1.602 1.656 1.00 0.00 C ATOM 127 CD PRO A 12 -10.895 0.341 2.440 1.00 0.00 C ATOM 0 HA PRO A 12 -9.270 -0.312 -0.308 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.305 2.264 -0.203 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.367 0.878 -0.347 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.627 2.450 2.114 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -12.198 1.846 1.626 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -10.689 0.553 3.489 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -11.761 -0.321 2.413 1.00 0.00 H new ATOM 135 N PHE A 13 -7.956 1.967 1.641 1.00 0.00 N ATOM 136 CA PHE A 13 -6.759 2.779 1.826 1.00 0.00 C ATOM 137 C PHE A 13 -5.595 1.927 2.322 1.00 0.00 C ATOM 138 O PHE A 13 -5.641 1.376 3.421 1.00 0.00 O ATOM 139 CB PHE A 13 -7.034 3.914 2.815 1.00 0.00 C ATOM 140 CG PHE A 13 -8.285 4.686 2.509 1.00 0.00 C ATOM 141 CD1 PHE A 13 -8.254 5.767 1.643 1.00 0.00 C ATOM 142 CD2 PHE A 13 -9.493 4.332 3.088 1.00 0.00 C ATOM 143 CE1 PHE A 13 -9.403 6.480 1.359 1.00 0.00 C ATOM 144 CE2 PHE A 13 -10.646 5.041 2.808 1.00 0.00 C ATOM 145 CZ PHE A 13 -10.601 6.117 1.943 1.00 0.00 C ATOM 0 H PHE A 13 -8.637 2.043 2.396 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.488 3.206 0.861 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -7.110 3.499 3.820 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -6.185 4.598 2.816 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -7.320 6.056 1.184 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -9.534 3.492 3.766 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -9.364 7.320 0.681 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -11.581 4.754 3.265 1.00 0.00 H new ATOM 0 HZ PHE A 13 -11.500 6.673 1.724 1.00 0.00 H new ATOM 155 N GLN A 14 -4.553 1.824 1.503 1.00 0.00 N ATOM 156 CA GLN A 14 -3.378 1.038 1.858 1.00 0.00 C ATOM 157 C GLN A 14 -2.097 1.768 1.468 1.00 0.00 C ATOM 158 O GLN A 14 -2.009 2.356 0.389 1.00 0.00 O ATOM 159 CB GLN A 14 -3.428 -0.330 1.176 1.00 0.00 C ATOM 160 CG GLN A 14 -4.660 -1.144 1.535 1.00 0.00 C ATOM 161 CD GLN A 14 -4.462 -2.631 1.314 1.00 0.00 C ATOM 162 OE1 GLN A 14 -5.221 -3.268 0.583 1.00 0.00 O ATOM 163 NE2 GLN A 14 -3.438 -3.193 1.946 1.00 0.00 N ATOM 0 H GLN A 14 -4.499 2.275 0.590 1.00 0.00 H new ATOM 0 HA GLN A 14 -3.379 0.897 2.939 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -3.398 -0.189 0.096 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -2.537 -0.895 1.449 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -4.916 -0.967 2.580 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -5.504 -0.801 0.937 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -2.834 -2.627 2.542 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -3.255 -4.190 1.835 1.00 0.00 H new ATOM 172 N CYS A 15 -1.105 1.726 2.351 1.00 0.00 N ATOM 173 CA CYS A 15 0.171 2.384 2.100 1.00 0.00 C ATOM 174 C CYS A 15 0.787 1.896 0.792 1.00 0.00 C ATOM 175 O CYS A 15 0.257 0.994 0.144 1.00 0.00 O ATOM 176 CB CYS A 15 1.138 2.127 3.258 1.00 0.00 C ATOM 177 SG CYS A 15 2.342 3.466 3.534 1.00 0.00 S ATOM 0 H CYS A 15 -1.161 1.243 3.247 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.012 3.455 2.018 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.562 1.977 4.171 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.679 1.200 3.066 1.00 0.00 H new ATOM 0 HG CYS A 15 2.561 3.597 4.809 1.00 0.00 H new ATOM 182 N GLU A 16 1.908 2.499 0.410 1.00 0.00 N ATOM 183 CA GLU A 16 2.595 2.126 -0.821 1.00 0.00 C ATOM 184 C GLU A 16 4.001 1.612 -0.525 1.00 0.00 C ATOM 185 O GLU A 16 4.598 0.906 -1.338 1.00 0.00 O ATOM 186 CB GLU A 16 2.667 3.321 -1.773 1.00 0.00 C ATOM 187 CG GLU A 16 1.458 3.447 -2.685 1.00 0.00 C ATOM 188 CD GLU A 16 0.146 3.382 -1.927 1.00 0.00 C ATOM 189 OE1 GLU A 16 -0.185 4.361 -1.227 1.00 0.00 O ATOM 190 OE2 GLU A 16 -0.549 2.349 -2.034 1.00 0.00 O ATOM 0 H GLU A 16 2.360 3.248 0.935 1.00 0.00 H new ATOM 0 HA GLU A 16 2.027 1.326 -1.296 1.00 0.00 H new ATOM 0 HB2 GLU A 16 2.767 4.235 -1.188 1.00 0.00 H new ATOM 0 HB3 GLU A 16 3.565 3.234 -2.384 1.00 0.00 H new ATOM 0 HG2 GLU A 16 1.514 4.391 -3.227 1.00 0.00 H new ATOM 0 HG3 GLU A 16 1.484 2.650 -3.428 1.00 0.00 H new ATOM 197 N GLU A 17 4.523 1.971 0.644 1.00 0.00 N ATOM 198 CA GLU A 17 5.859 1.547 1.046 1.00 0.00 C ATOM 199 C GLU A 17 5.789 0.348 1.986 1.00 0.00 C ATOM 200 O GLU A 17 6.736 -0.433 2.088 1.00 0.00 O ATOM 201 CB GLU A 17 6.601 2.700 1.725 1.00 0.00 C ATOM 202 CG GLU A 17 6.945 3.842 0.784 1.00 0.00 C ATOM 203 CD GLU A 17 7.948 4.809 1.382 1.00 0.00 C ATOM 204 OE1 GLU A 17 8.999 4.347 1.872 1.00 0.00 O ATOM 205 OE2 GLU A 17 7.681 6.029 1.359 1.00 0.00 O ATOM 0 H GLU A 17 4.041 2.554 1.329 1.00 0.00 H new ATOM 0 HA GLU A 17 6.404 1.252 0.150 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.988 3.085 2.540 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.520 2.318 2.169 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.347 3.435 -0.144 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.034 4.382 0.526 1.00 0.00 H new ATOM 212 N CYS A 18 4.660 0.207 2.674 1.00 0.00 N ATOM 213 CA CYS A 18 4.465 -0.895 3.607 1.00 0.00 C ATOM 214 C CYS A 18 3.103 -1.551 3.398 1.00 0.00 C ATOM 215 O CYS A 18 2.750 -2.507 4.086 1.00 0.00 O ATOM 216 CB CYS A 18 4.587 -0.398 5.049 1.00 0.00 C ATOM 217 SG CYS A 18 3.226 0.691 5.578 1.00 0.00 S ATOM 0 H CYS A 18 3.866 0.843 2.602 1.00 0.00 H new ATOM 0 HA CYS A 18 5.240 -1.638 3.419 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.630 -1.259 5.716 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.530 0.137 5.159 1.00 0.00 H new ATOM 0 HG CYS A 18 3.172 1.729 4.797 1.00 0.00 H new ATOM 222 N GLY A 19 2.341 -1.028 2.441 1.00 0.00 N ATOM 223 CA GLY A 19 1.027 -1.574 2.158 1.00 0.00 C ATOM 224 C GLY A 19 0.302 -2.021 3.412 1.00 0.00 C ATOM 225 O GLY A 19 0.289 -3.207 3.741 1.00 0.00 O ATOM 0 H GLY A 19 2.611 -0.236 1.857 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.428 -0.822 1.644 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.127 -2.421 1.479 1.00 0.00 H new ATOM 229 N LYS A 20 -0.302 -1.069 4.115 1.00 0.00 N ATOM 230 CA LYS A 20 -1.032 -1.370 5.340 1.00 0.00 C ATOM 231 C LYS A 20 -2.535 -1.215 5.130 1.00 0.00 C ATOM 232 O LYS A 20 -2.993 -0.974 4.013 1.00 0.00 O ATOM 233 CB LYS A 20 -0.568 -0.452 6.473 1.00 0.00 C ATOM 234 CG LYS A 20 0.559 -1.037 7.307 1.00 0.00 C ATOM 235 CD LYS A 20 0.510 -0.535 8.741 1.00 0.00 C ATOM 236 CE LYS A 20 -0.504 -1.310 9.568 1.00 0.00 C ATOM 237 NZ LYS A 20 0.035 -2.621 10.022 1.00 0.00 N ATOM 0 H LYS A 20 -0.300 -0.082 3.857 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.825 -2.405 5.611 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.240 0.497 6.049 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.415 -0.235 7.124 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.492 -2.125 7.299 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.518 -0.773 6.861 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.497 -0.627 9.194 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.254 0.524 8.748 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.794 -0.717 10.435 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.405 -1.473 8.977 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.687 -3.118 10.582 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.288 -3.198 9.194 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.881 -2.465 10.607 1.00 0.00 H new ATOM 251 N ARG A 21 -3.297 -1.353 6.210 1.00 0.00 N ATOM 252 CA ARG A 21 -4.748 -1.228 6.143 1.00 0.00 C ATOM 253 C ARG A 21 -5.249 -0.174 7.127 1.00 0.00 C ATOM 254 O ARG A 21 -4.815 -0.128 8.278 1.00 0.00 O ATOM 255 CB ARG A 21 -5.411 -2.574 6.440 1.00 0.00 C ATOM 256 CG ARG A 21 -5.100 -3.647 5.410 1.00 0.00 C ATOM 257 CD ARG A 21 -5.284 -5.043 5.985 1.00 0.00 C ATOM 258 NE ARG A 21 -4.067 -5.535 6.626 1.00 0.00 N ATOM 259 CZ ARG A 21 -3.036 -6.038 5.956 1.00 0.00 C ATOM 260 NH1 ARG A 21 -3.074 -6.113 4.633 1.00 0.00 N ATOM 261 NH2 ARG A 21 -1.963 -6.466 6.610 1.00 0.00 N ATOM 0 H ARG A 21 -2.934 -1.551 7.142 1.00 0.00 H new ATOM 0 HA ARG A 21 -5.014 -0.914 5.134 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -5.087 -2.920 7.422 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -6.491 -2.434 6.492 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -5.750 -3.521 4.544 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -4.075 -3.529 5.059 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -6.097 -5.032 6.711 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -5.577 -5.727 5.189 1.00 0.00 H new ATOM 0 HE ARG A 21 -4.006 -5.490 7.643 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -3.896 -5.784 4.127 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -2.281 -6.500 4.121 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -1.930 -6.409 7.628 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -1.172 -6.852 6.095 1.00 0.00 H new ATOM 275 N PHE A 22 -6.164 0.671 6.664 1.00 0.00 N ATOM 276 CA PHE A 22 -6.723 1.725 7.502 1.00 0.00 C ATOM 277 C PHE A 22 -8.232 1.837 7.302 1.00 0.00 C ATOM 278 O PHE A 22 -8.767 1.415 6.276 1.00 0.00 O ATOM 279 CB PHE A 22 -6.055 3.065 7.187 1.00 0.00 C ATOM 280 CG PHE A 22 -4.567 3.055 7.389 1.00 0.00 C ATOM 281 CD1 PHE A 22 -3.722 2.591 6.394 1.00 0.00 C ATOM 282 CD2 PHE A 22 -4.013 3.509 8.575 1.00 0.00 C ATOM 283 CE1 PHE A 22 -2.352 2.580 6.578 1.00 0.00 C ATOM 284 CE2 PHE A 22 -2.643 3.501 8.765 1.00 0.00 C ATOM 285 CZ PHE A 22 -1.812 3.037 7.765 1.00 0.00 C ATOM 0 H PHE A 22 -6.534 0.646 5.714 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.530 1.467 8.543 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.272 3.336 6.154 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -6.494 3.838 7.818 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.138 2.234 5.464 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.659 3.873 9.360 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.704 2.215 5.795 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.224 3.857 9.694 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.742 3.031 7.910 1.00 0.00 H new ATOM 295 N THR A 23 -8.914 2.408 8.290 1.00 0.00 N ATOM 296 CA THR A 23 -10.360 2.574 8.224 1.00 0.00 C ATOM 297 C THR A 23 -10.731 3.950 7.681 1.00 0.00 C ATOM 298 O THR A 23 -11.899 4.223 7.407 1.00 0.00 O ATOM 299 CB THR A 23 -11.010 2.389 9.608 1.00 0.00 C ATOM 300 OG1 THR A 23 -12.410 2.682 9.535 1.00 0.00 O ATOM 301 CG2 THR A 23 -10.351 3.291 10.641 1.00 0.00 C ATOM 0 H THR A 23 -8.487 2.763 9.146 1.00 0.00 H new ATOM 0 HA THR A 23 -10.736 1.806 7.548 1.00 0.00 H new ATOM 0 HB THR A 23 -10.872 1.352 9.914 1.00 0.00 H new ATOM 0 HG1 THR A 23 -12.602 3.153 8.697 1.00 0.00 H new ATOM 0 HG21 THR A 23 -10.827 3.143 11.610 1.00 0.00 H new ATOM 0 HG22 THR A 23 -9.292 3.045 10.716 1.00 0.00 H new ATOM 0 HG23 THR A 23 -10.462 4.332 10.338 1.00 0.00 H new ATOM 309 N GLN A 24 -9.730 4.811 7.529 1.00 0.00 N ATOM 310 CA GLN A 24 -9.953 6.158 7.018 1.00 0.00 C ATOM 311 C GLN A 24 -8.737 6.655 6.244 1.00 0.00 C ATOM 312 O GLN A 24 -7.601 6.309 6.565 1.00 0.00 O ATOM 313 CB GLN A 24 -10.267 7.116 8.168 1.00 0.00 C ATOM 314 CG GLN A 24 -11.109 8.312 7.751 1.00 0.00 C ATOM 315 CD GLN A 24 -11.780 8.992 8.928 1.00 0.00 C ATOM 316 OE1 GLN A 24 -11.504 8.673 10.085 1.00 0.00 O ATOM 317 NE2 GLN A 24 -12.669 9.935 8.639 1.00 0.00 N ATOM 0 H GLN A 24 -8.757 4.600 7.752 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.804 6.126 6.338 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.790 6.570 8.953 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -9.331 7.473 8.598 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -10.477 9.033 7.232 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -11.870 7.986 7.042 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -12.867 10.168 7.666 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -13.153 10.427 9.390 1.00 0.00 H new ATOM 326 N ASN A 25 -8.984 7.469 5.222 1.00 0.00 N ATOM 327 CA ASN A 25 -7.908 8.013 4.401 1.00 0.00 C ATOM 328 C ASN A 25 -6.943 8.838 5.247 1.00 0.00 C ATOM 329 O ASN A 25 -5.726 8.675 5.155 1.00 0.00 O ATOM 330 CB ASN A 25 -8.484 8.875 3.276 1.00 0.00 C ATOM 331 CG ASN A 25 -8.686 10.317 3.700 1.00 0.00 C ATOM 332 OD1 ASN A 25 -9.729 10.562 4.485 1.00 0.00 O flip ATOM 333 ND2 ASN A 25 -7.915 11.200 3.325 1.00 0.00 N flip ATOM 0 H ASN A 25 -9.919 7.766 4.943 1.00 0.00 H new ATOM 0 HA ASN A 25 -7.358 7.179 3.965 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -7.814 8.842 2.417 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -9.437 8.457 2.953 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -7.126 10.966 2.722 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -8.065 12.166 3.617 1.00 0.00 H new ATOM 340 N SER A 26 -7.494 9.723 6.071 1.00 0.00 N ATOM 341 CA SER A 26 -6.682 10.576 6.931 1.00 0.00 C ATOM 342 C SER A 26 -5.668 9.749 7.715 1.00 0.00 C ATOM 343 O SER A 26 -4.490 10.098 7.790 1.00 0.00 O ATOM 344 CB SER A 26 -7.574 11.360 7.895 1.00 0.00 C ATOM 345 OG SER A 26 -8.294 12.373 7.215 1.00 0.00 O ATOM 0 H SER A 26 -8.500 9.868 6.161 1.00 0.00 H new ATOM 0 HA SER A 26 -6.139 11.278 6.298 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.271 10.680 8.384 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.963 11.808 8.678 1.00 0.00 H new ATOM 0 HG SER A 26 -8.858 12.858 7.853 1.00 0.00 H new ATOM 351 N HIS A 27 -6.136 8.650 8.299 1.00 0.00 N ATOM 352 CA HIS A 27 -5.271 7.771 9.078 1.00 0.00 C ATOM 353 C HIS A 27 -4.033 7.377 8.277 1.00 0.00 C ATOM 354 O HIS A 27 -2.956 7.173 8.839 1.00 0.00 O ATOM 355 CB HIS A 27 -6.035 6.518 9.507 1.00 0.00 C ATOM 356 CG HIS A 27 -6.867 6.716 10.737 1.00 0.00 C ATOM 357 ND1 HIS A 27 -8.209 6.407 10.795 1.00 0.00 N ATOM 358 CD2 HIS A 27 -6.539 7.193 11.960 1.00 0.00 C ATOM 359 CE1 HIS A 27 -8.672 6.687 12.000 1.00 0.00 C ATOM 360 NE2 HIS A 27 -7.678 7.165 12.727 1.00 0.00 N ATOM 0 H HIS A 27 -7.109 8.347 8.248 1.00 0.00 H new ATOM 0 HA HIS A 27 -4.949 8.314 9.967 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -6.681 6.198 8.689 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -5.323 5.712 9.685 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -5.563 7.533 12.275 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -9.690 6.549 12.334 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -7.745 7.465 13.700 1.00 0.00 H new ATOM 368 N LEU A 28 -4.194 7.271 6.963 1.00 0.00 N ATOM 369 CA LEU A 28 -3.090 6.901 6.084 1.00 0.00 C ATOM 370 C LEU A 28 -2.204 8.106 5.786 1.00 0.00 C ATOM 371 O LEU A 28 -0.988 8.057 5.976 1.00 0.00 O ATOM 372 CB LEU A 28 -3.627 6.313 4.778 1.00 0.00 C ATOM 373 CG LEU A 28 -2.623 6.198 3.631 1.00 0.00 C ATOM 374 CD1 LEU A 28 -1.635 5.073 3.898 1.00 0.00 C ATOM 375 CD2 LEU A 28 -3.345 5.974 2.310 1.00 0.00 C ATOM 0 H LEU A 28 -5.078 7.436 6.482 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.489 6.148 6.594 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.025 5.320 4.987 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.463 6.927 4.443 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.068 7.134 3.564 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.928 5.006 3.071 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.094 5.276 4.822 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.174 4.130 3.992 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.614 5.895 1.505 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.926 5.054 2.365 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.012 6.813 2.113 1.00 0.00 H new ATOM 387 N HIS A 29 -2.821 9.187 5.321 1.00 0.00 N ATOM 388 CA HIS A 29 -2.088 10.407 5.000 1.00 0.00 C ATOM 389 C HIS A 29 -1.074 10.735 6.092 1.00 0.00 C ATOM 390 O HIS A 29 0.080 11.053 5.805 1.00 0.00 O ATOM 391 CB HIS A 29 -3.056 11.576 4.818 1.00 0.00 C ATOM 392 CG HIS A 29 -3.560 11.724 3.416 1.00 0.00 C ATOM 393 ND1 HIS A 29 -3.885 12.942 2.857 1.00 0.00 N ATOM 394 CD2 HIS A 29 -3.793 10.798 2.456 1.00 0.00 C ATOM 395 CE1 HIS A 29 -4.298 12.759 1.616 1.00 0.00 C ATOM 396 NE2 HIS A 29 -4.251 11.467 1.348 1.00 0.00 N ATOM 0 H HIS A 29 -3.826 9.244 5.158 1.00 0.00 H new ATOM 0 HA HIS A 29 -1.550 10.243 4.067 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -3.905 11.441 5.488 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -2.558 12.499 5.116 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -3.646 9.732 2.545 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -4.619 13.534 0.936 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -4.513 11.036 0.461 1.00 0.00 H new ATOM 404 N SER A 30 -1.513 10.656 7.344 1.00 0.00 N ATOM 405 CA SER A 30 -0.645 10.949 8.478 1.00 0.00 C ATOM 406 C SER A 30 0.342 9.810 8.715 1.00 0.00 C ATOM 407 O SER A 30 1.477 10.035 9.138 1.00 0.00 O ATOM 408 CB SER A 30 -1.480 11.186 9.738 1.00 0.00 C ATOM 409 OG SER A 30 -2.219 10.028 10.086 1.00 0.00 O ATOM 0 H SER A 30 -2.465 10.392 7.599 1.00 0.00 H new ATOM 0 HA SER A 30 -0.081 11.853 8.249 1.00 0.00 H new ATOM 0 HB2 SER A 30 -0.826 11.466 10.564 1.00 0.00 H new ATOM 0 HB3 SER A 30 -2.162 12.021 9.575 1.00 0.00 H new ATOM 0 HG SER A 30 -2.965 9.915 9.460 1.00 0.00 H new ATOM 415 N HIS A 31 -0.099 8.587 8.441 1.00 0.00 N ATOM 416 CA HIS A 31 0.745 7.411 8.623 1.00 0.00 C ATOM 417 C HIS A 31 1.921 7.431 7.652 1.00 0.00 C ATOM 418 O HIS A 31 2.951 6.802 7.897 1.00 0.00 O ATOM 419 CB HIS A 31 -0.072 6.134 8.427 1.00 0.00 C ATOM 420 CG HIS A 31 0.740 4.971 7.948 1.00 0.00 C ATOM 421 ND1 HIS A 31 1.373 4.092 8.802 1.00 0.00 N ATOM 422 CD2 HIS A 31 1.019 4.542 6.695 1.00 0.00 C ATOM 423 CE1 HIS A 31 2.008 3.175 8.095 1.00 0.00 C ATOM 424 NE2 HIS A 31 1.809 3.425 6.814 1.00 0.00 N ATOM 0 H HIS A 31 -1.036 8.384 8.092 1.00 0.00 H new ATOM 0 HA HIS A 31 1.136 7.430 9.640 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.549 5.869 9.371 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.870 6.329 7.710 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.354 4.142 9.821 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.683 4.994 5.773 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.591 2.359 8.496 1.00 0.00 H new ATOM 432 N GLN A 32 1.760 8.155 6.549 1.00 0.00 N ATOM 433 CA GLN A 32 2.809 8.255 5.541 1.00 0.00 C ATOM 434 C GLN A 32 4.062 8.902 6.120 1.00 0.00 C ATOM 435 O GLN A 32 5.131 8.861 5.512 1.00 0.00 O ATOM 436 CB GLN A 32 2.314 9.060 4.338 1.00 0.00 C ATOM 437 CG GLN A 32 1.518 8.234 3.339 1.00 0.00 C ATOM 438 CD GLN A 32 0.494 9.059 2.585 1.00 0.00 C ATOM 439 OE1 GLN A 32 0.441 10.282 2.723 1.00 0.00 O ATOM 440 NE2 GLN A 32 -0.326 8.394 1.780 1.00 0.00 N ATOM 0 H GLN A 32 0.914 8.681 6.331 1.00 0.00 H new ATOM 0 HA GLN A 32 3.062 7.246 5.215 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.694 9.883 4.693 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.171 9.503 3.830 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.203 7.773 2.627 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.011 7.425 3.864 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.247 7.381 1.696 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.035 8.897 1.246 1.00 0.00 H new ATOM 449 N ARG A 33 3.922 9.501 7.298 1.00 0.00 N ATOM 450 CA ARG A 33 5.042 10.159 7.959 1.00 0.00 C ATOM 451 C ARG A 33 6.074 9.137 8.427 1.00 0.00 C ATOM 452 O ARG A 33 7.268 9.431 8.496 1.00 0.00 O ATOM 453 CB ARG A 33 4.548 10.982 9.150 1.00 0.00 C ATOM 454 CG ARG A 33 4.172 12.410 8.790 1.00 0.00 C ATOM 455 CD ARG A 33 3.125 12.449 7.688 1.00 0.00 C ATOM 456 NE ARG A 33 2.735 13.816 7.351 1.00 0.00 N ATOM 457 CZ ARG A 33 1.988 14.582 8.138 1.00 0.00 C ATOM 458 NH1 ARG A 33 1.552 14.118 9.301 1.00 0.00 N ATOM 459 NH2 ARG A 33 1.676 15.816 7.762 1.00 0.00 N ATOM 0 H ARG A 33 3.043 9.544 7.814 1.00 0.00 H new ATOM 0 HA ARG A 33 5.516 10.825 7.238 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.682 10.487 9.589 1.00 0.00 H new ATOM 0 HB3 ARG A 33 5.325 11.002 9.914 1.00 0.00 H new ATOM 0 HG2 ARG A 33 3.791 12.921 9.674 1.00 0.00 H new ATOM 0 HG3 ARG A 33 5.061 12.951 8.468 1.00 0.00 H new ATOM 0 HD2 ARG A 33 3.516 11.954 6.799 1.00 0.00 H new ATOM 0 HD3 ARG A 33 2.245 11.889 8.004 1.00 0.00 H new ATOM 0 HE ARG A 33 3.054 14.203 6.463 1.00 0.00 H new ATOM 0 HH11 ARG A 33 1.790 13.170 9.594 1.00 0.00 H new ATOM 0 HH12 ARG A 33 0.979 14.709 9.903 1.00 0.00 H new ATOM 0 HH21 ARG A 33 2.010 16.177 6.868 1.00 0.00 H new ATOM 0 HH22 ARG A 33 1.102 16.404 8.367 1.00 0.00 H new ATOM 473 N VAL A 34 5.606 7.935 8.747 1.00 0.00 N ATOM 474 CA VAL A 34 6.488 6.869 9.207 1.00 0.00 C ATOM 475 C VAL A 34 7.590 6.590 8.191 1.00 0.00 C ATOM 476 O VAL A 34 8.643 6.051 8.534 1.00 0.00 O ATOM 477 CB VAL A 34 5.706 5.568 9.470 1.00 0.00 C ATOM 478 CG1 VAL A 34 4.583 5.812 10.466 1.00 0.00 C ATOM 479 CG2 VAL A 34 5.160 5.002 8.167 1.00 0.00 C ATOM 0 H VAL A 34 4.621 7.675 8.696 1.00 0.00 H new ATOM 0 HA VAL A 34 6.936 7.210 10.140 1.00 0.00 H new ATOM 0 HB VAL A 34 6.388 4.835 9.901 1.00 0.00 H new ATOM 0 HG11 VAL A 34 4.042 4.882 10.639 1.00 0.00 H new ATOM 0 HG12 VAL A 34 5.002 6.169 11.407 1.00 0.00 H new ATOM 0 HG13 VAL A 34 3.899 6.561 10.067 1.00 0.00 H new ATOM 0 HG21 VAL A 34 4.610 4.083 8.371 1.00 0.00 H new ATOM 0 HG22 VAL A 34 4.492 5.729 7.706 1.00 0.00 H new ATOM 0 HG23 VAL A 34 5.986 4.787 7.489 1.00 0.00 H new ATOM 489 N HIS A 35 7.341 6.961 6.939 1.00 0.00 N ATOM 490 CA HIS A 35 8.313 6.752 5.872 1.00 0.00 C ATOM 491 C HIS A 35 8.848 8.085 5.356 1.00 0.00 C ATOM 492 O HIS A 35 9.502 8.142 4.314 1.00 0.00 O ATOM 493 CB HIS A 35 7.681 5.965 4.725 1.00 0.00 C ATOM 494 CG HIS A 35 6.838 4.814 5.181 1.00 0.00 C ATOM 495 ND1 HIS A 35 7.368 3.624 5.632 1.00 0.00 N ATOM 496 CD2 HIS A 35 5.493 4.677 5.257 1.00 0.00 C ATOM 497 CE1 HIS A 35 6.387 2.804 5.963 1.00 0.00 C ATOM 498 NE2 HIS A 35 5.239 3.420 5.745 1.00 0.00 N ATOM 0 H HIS A 35 6.475 7.408 6.639 1.00 0.00 H new ATOM 0 HA HIS A 35 9.146 6.179 6.280 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.068 6.639 4.127 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.471 5.591 4.074 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.757 5.419 4.984 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.504 1.801 6.346 1.00 0.00 H new ATOM 0 HE2 HIS A 35 4.314 3.025 5.912 1.00 0.00 H new