USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 196 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 100:sc= -0.0395! USER MOD Set 1.2: A 16 CYS SG : rot -21:sc= -0.653 USER MOD Set 1.3: A 29 HIS : no HD1:sc= -3.39 K(o=-12,f=-17!) USER MOD Set 1.4: A 33 HIS :FLIP no HD1:sc= -8.34! C(o=-14!,f=-12!) 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 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -1.21 K(o=-1.2,f=-5.2!) USER MOD Single : A 18 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0212) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= -0.0488 USER MOD Single : A 25 GLN : amide:sc= -1.13 K(o=-1.1,f=-5.7!) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 81 N LYS A 9 -11.124 -0.158 -5.155 1.00 0.00 N ATOM 82 CA LYS A 9 -10.383 1.039 -4.774 1.00 0.00 C ATOM 83 C LYS A 9 -9.798 1.730 -6.001 1.00 0.00 C ATOM 84 O LYS A 9 -8.865 1.237 -6.635 1.00 0.00 O ATOM 85 CB LYS A 9 -9.263 0.679 -3.795 1.00 0.00 C ATOM 86 CG LYS A 9 -9.734 0.534 -2.358 1.00 0.00 C ATOM 87 CD LYS A 9 -8.777 -0.318 -1.541 1.00 0.00 C ATOM 88 CE LYS A 9 -9.287 -0.526 -0.123 1.00 0.00 C ATOM 89 NZ LYS A 9 -8.467 -1.522 0.621 1.00 0.00 N ATOM 0 HA LYS A 9 -11.075 1.726 -4.288 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -8.801 -0.255 -4.113 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -8.492 1.448 -3.840 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -9.824 1.520 -1.902 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -10.727 0.084 -2.343 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -8.644 -1.285 -2.026 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -7.798 0.160 -1.510 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -9.276 0.425 0.410 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -10.324 -0.861 -0.155 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -8.847 -1.635 1.583 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -8.498 -2.436 0.126 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -7.483 -1.191 0.674 1.00 0.00 H new ATOM 103 N PRO A 10 -10.356 2.900 -6.344 1.00 0.00 N ATOM 104 CA PRO A 10 -9.904 3.685 -7.497 1.00 0.00 C ATOM 105 C PRO A 10 -8.524 4.297 -7.276 1.00 0.00 C ATOM 106 O PRO A 10 -8.032 5.059 -8.108 1.00 0.00 O ATOM 107 CB PRO A 10 -10.963 4.784 -7.615 1.00 0.00 C ATOM 108 CG PRO A 10 -11.521 4.922 -6.241 1.00 0.00 C ATOM 109 CD PRO A 10 -11.472 3.547 -5.634 1.00 0.00 C ATOM 0 HA PRO A 10 -9.804 3.073 -8.393 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -10.525 5.720 -7.960 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -11.738 4.512 -8.331 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -10.937 5.630 -5.652 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -12.543 5.299 -6.271 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -11.294 3.588 -4.559 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -12.408 3.009 -5.782 1.00 0.00 H new ATOM 117 N TYR A 11 -7.905 3.957 -6.151 1.00 0.00 N ATOM 118 CA TYR A 11 -6.583 4.474 -5.821 1.00 0.00 C ATOM 119 C TYR A 11 -5.640 3.343 -5.421 1.00 0.00 C ATOM 120 O TYR A 11 -5.803 2.726 -4.369 1.00 0.00 O ATOM 121 CB TYR A 11 -6.680 5.496 -4.687 1.00 0.00 C ATOM 122 CG TYR A 11 -7.605 6.653 -4.993 1.00 0.00 C ATOM 123 CD1 TYR A 11 -8.974 6.547 -4.787 1.00 0.00 C ATOM 124 CD2 TYR A 11 -7.107 7.853 -5.487 1.00 0.00 C ATOM 125 CE1 TYR A 11 -9.822 7.602 -5.066 1.00 0.00 C ATOM 126 CE2 TYR A 11 -7.948 8.913 -5.768 1.00 0.00 C ATOM 127 CZ TYR A 11 -9.304 8.782 -5.556 1.00 0.00 C ATOM 128 OH TYR A 11 -10.146 9.835 -5.834 1.00 0.00 O ATOM 0 H TYR A 11 -8.298 3.326 -5.453 1.00 0.00 H new ATOM 0 HA TYR A 11 -6.180 4.963 -6.708 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -7.027 4.993 -3.784 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -5.684 5.884 -4.473 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -9.383 5.625 -4.402 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -6.045 7.959 -5.654 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -10.885 7.503 -4.901 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -7.545 9.839 -6.152 1.00 0.00 H new ATOM 0 HH TYR A 11 -9.623 10.592 -6.170 1.00 0.00 H new ATOM 138 N SER A 12 -4.651 3.079 -6.269 1.00 0.00 N ATOM 139 CA SER A 12 -3.682 2.020 -6.007 1.00 0.00 C ATOM 140 C SER A 12 -2.256 2.542 -6.151 1.00 0.00 C ATOM 141 O SER A 12 -2.022 3.586 -6.761 1.00 0.00 O ATOM 142 CB SER A 12 -3.907 0.847 -6.963 1.00 0.00 C ATOM 143 OG SER A 12 -4.001 1.292 -8.305 1.00 0.00 O ATOM 0 H SER A 12 -4.499 3.583 -7.143 1.00 0.00 H new ATOM 0 HA SER A 12 -3.823 1.677 -4.982 1.00 0.00 H new ATOM 0 HB2 SER A 12 -3.087 0.135 -6.869 1.00 0.00 H new ATOM 0 HB3 SER A 12 -4.820 0.319 -6.687 1.00 0.00 H new ATOM 0 HG SER A 12 -4.143 0.523 -8.895 1.00 0.00 H new ATOM 149 N CYS A 13 -1.304 1.808 -5.585 1.00 0.00 N ATOM 150 CA CYS A 13 0.100 2.194 -5.648 1.00 0.00 C ATOM 151 C CYS A 13 0.767 1.618 -6.893 1.00 0.00 C ATOM 152 O CYS A 13 0.264 0.672 -7.498 1.00 0.00 O ATOM 153 CB CYS A 13 0.838 1.719 -4.395 1.00 0.00 C ATOM 154 SG CYS A 13 2.645 1.943 -4.466 1.00 0.00 S ATOM 0 H CYS A 13 -1.480 0.941 -5.077 1.00 0.00 H new ATOM 0 HA CYS A 13 0.150 3.282 -5.701 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.449 2.258 -3.531 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.620 0.663 -4.236 1.00 0.00 H new ATOM 0 HG CYS A 13 2.976 3.012 -3.804 1.00 0.00 H new ATOM 159 N ASN A 14 1.903 2.196 -7.270 1.00 0.00 N ATOM 160 CA ASN A 14 2.640 1.740 -8.444 1.00 0.00 C ATOM 161 C ASN A 14 4.036 1.262 -8.058 1.00 0.00 C ATOM 162 O ASN A 14 4.573 0.333 -8.659 1.00 0.00 O ATOM 163 CB ASN A 14 2.741 2.865 -9.476 1.00 0.00 C ATOM 164 CG ASN A 14 1.444 3.639 -9.617 1.00 0.00 C ATOM 165 OD1 ASN A 14 0.382 3.172 -9.205 1.00 0.00 O ATOM 166 ND2 ASN A 14 1.526 4.828 -10.202 1.00 0.00 N ATOM 0 H ASN A 14 2.333 2.980 -6.780 1.00 0.00 H new ATOM 0 HA ASN A 14 2.097 0.902 -8.881 1.00 0.00 H new ATOM 0 HB2 ASN A 14 3.539 3.549 -9.187 1.00 0.00 H new ATOM 0 HB3 ASN A 14 3.016 2.444 -10.443 1.00 0.00 H new ATOM 0 HD21 ASN A 14 0.687 5.395 -10.325 1.00 0.00 H new ATOM 0 HD22 ASN A 14 2.428 5.175 -10.528 1.00 0.00 H new ATOM 173 N GLU A 15 4.619 1.905 -7.050 1.00 0.00 N ATOM 174 CA GLU A 15 5.953 1.545 -6.584 1.00 0.00 C ATOM 175 C GLU A 15 5.986 0.101 -6.092 1.00 0.00 C ATOM 176 O GLU A 15 6.551 -0.777 -6.745 1.00 0.00 O ATOM 177 CB GLU A 15 6.397 2.487 -5.463 1.00 0.00 C ATOM 178 CG GLU A 15 6.177 3.957 -5.781 1.00 0.00 C ATOM 179 CD GLU A 15 7.409 4.617 -6.370 1.00 0.00 C ATOM 180 OE1 GLU A 15 8.527 4.127 -6.107 1.00 0.00 O ATOM 181 OE2 GLU A 15 7.254 5.623 -7.094 1.00 0.00 O ATOM 0 H GLU A 15 4.188 2.677 -6.541 1.00 0.00 H new ATOM 0 HA GLU A 15 6.641 1.641 -7.424 1.00 0.00 H new ATOM 0 HB2 GLU A 15 5.854 2.236 -4.552 1.00 0.00 H new ATOM 0 HB3 GLU A 15 7.455 2.322 -5.259 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.348 4.053 -6.482 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.888 4.483 -4.871 1.00 0.00 H new ATOM 188 N CYS A 16 5.376 -0.138 -4.936 1.00 0.00 N ATOM 189 CA CYS A 16 5.336 -1.475 -4.354 1.00 0.00 C ATOM 190 C CYS A 16 3.993 -2.146 -4.626 1.00 0.00 C ATOM 191 O CYS A 16 3.846 -3.356 -4.458 1.00 0.00 O ATOM 192 CB CYS A 16 5.588 -1.405 -2.847 1.00 0.00 C ATOM 193 SG CYS A 16 4.244 -0.615 -1.904 1.00 0.00 S ATOM 0 H CYS A 16 4.902 0.577 -4.383 1.00 0.00 H new ATOM 0 HA CYS A 16 6.121 -2.071 -4.819 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.738 -2.416 -2.467 1.00 0.00 H new ATOM 0 HB3 CYS A 16 6.513 -0.857 -2.669 1.00 0.00 H new ATOM 0 HG CYS A 16 3.535 0.130 -2.700 1.00 0.00 H new ATOM 198 N GLY A 17 3.014 -1.350 -5.048 1.00 0.00 N ATOM 199 CA GLY A 17 1.696 -1.885 -5.337 1.00 0.00 C ATOM 200 C GLY A 17 0.805 -1.923 -4.111 1.00 0.00 C ATOM 201 O GLY A 17 1.188 -2.460 -3.072 1.00 0.00 O ATOM 0 H GLY A 17 3.110 -0.345 -5.195 1.00 0.00 H new ATOM 0 HA2 GLY A 17 1.222 -1.278 -6.108 1.00 0.00 H new ATOM 0 HA3 GLY A 17 1.797 -2.892 -5.741 1.00 0.00 H new ATOM 205 N LYS A 18 -0.388 -1.350 -4.231 1.00 0.00 N ATOM 206 CA LYS A 18 -1.337 -1.319 -3.125 1.00 0.00 C ATOM 207 C LYS A 18 -2.665 -0.711 -3.565 1.00 0.00 C ATOM 208 O LYS A 18 -2.797 -0.232 -4.691 1.00 0.00 O ATOM 209 CB LYS A 18 -0.761 -0.521 -1.954 1.00 0.00 C ATOM 210 CG LYS A 18 -1.545 -0.684 -0.663 1.00 0.00 C ATOM 211 CD LYS A 18 -0.644 -0.565 0.555 1.00 0.00 C ATOM 212 CE LYS A 18 -1.298 -1.162 1.792 1.00 0.00 C ATOM 213 NZ LYS A 18 -1.249 -2.650 1.782 1.00 0.00 N ATOM 0 H LYS A 18 -0.720 -0.900 -5.084 1.00 0.00 H new ATOM 0 HA LYS A 18 -1.516 -2.345 -2.804 1.00 0.00 H new ATOM 0 HB2 LYS A 18 0.270 -0.832 -1.785 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -0.735 0.535 -2.223 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -2.327 0.073 -0.613 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -2.040 -1.655 -0.657 1.00 0.00 H new ATOM 0 HD2 LYS A 18 0.301 -1.072 0.361 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.411 0.484 0.736 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.796 -0.788 2.684 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -2.336 -0.833 1.849 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -1.612 -3.015 2.685 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -1.834 -3.011 1.002 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -0.266 -2.964 1.651 1.00 0.00 H new ATOM 227 N ALA A 19 -3.646 -0.733 -2.668 1.00 0.00 N ATOM 228 CA ALA A 19 -4.963 -0.180 -2.963 1.00 0.00 C ATOM 229 C ALA A 19 -5.414 0.777 -1.866 1.00 0.00 C ATOM 230 O ALA A 19 -4.956 0.692 -0.726 1.00 0.00 O ATOM 231 CB ALA A 19 -5.977 -1.300 -3.140 1.00 0.00 C ATOM 0 H ALA A 19 -3.554 -1.127 -1.732 1.00 0.00 H new ATOM 0 HA ALA A 19 -4.894 0.383 -3.894 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -6.956 -0.873 -3.360 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -5.668 -1.943 -3.964 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -6.035 -1.887 -2.223 1.00 0.00 H new ATOM 237 N PHE A 20 -6.315 1.689 -2.216 1.00 0.00 N ATOM 238 CA PHE A 20 -6.827 2.665 -1.261 1.00 0.00 C ATOM 239 C PHE A 20 -8.184 3.201 -1.707 1.00 0.00 C ATOM 240 O PHE A 20 -8.412 3.441 -2.893 1.00 0.00 O ATOM 241 CB PHE A 20 -5.837 3.820 -1.099 1.00 0.00 C ATOM 242 CG PHE A 20 -4.520 3.403 -0.511 1.00 0.00 C ATOM 243 CD1 PHE A 20 -4.347 3.341 0.862 1.00 0.00 C ATOM 244 CD2 PHE A 20 -3.454 3.072 -1.332 1.00 0.00 C ATOM 245 CE1 PHE A 20 -3.136 2.958 1.406 1.00 0.00 C ATOM 246 CE2 PHE A 20 -2.240 2.688 -0.794 1.00 0.00 C ATOM 247 CZ PHE A 20 -2.081 2.630 0.576 1.00 0.00 C ATOM 0 H PHE A 20 -6.706 1.773 -3.154 1.00 0.00 H new ATOM 0 HA PHE A 20 -6.951 2.166 -0.300 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -5.662 4.277 -2.073 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -6.284 4.584 -0.463 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -5.169 3.595 1.515 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -3.573 3.115 -2.405 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -3.014 2.915 2.478 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.417 2.434 -1.445 1.00 0.00 H new ATOM 0 HZ PHE A 20 -1.134 2.329 0.998 1.00 0.00 H new ATOM 257 N THR A 21 -9.085 3.387 -0.746 1.00 0.00 N ATOM 258 CA THR A 21 -10.420 3.893 -1.038 1.00 0.00 C ATOM 259 C THR A 21 -10.398 5.400 -1.271 1.00 0.00 C ATOM 260 O THR A 21 -11.134 5.919 -2.110 1.00 0.00 O ATOM 261 CB THR A 21 -11.404 3.576 0.104 1.00 0.00 C ATOM 262 OG1 THR A 21 -11.263 2.208 0.505 1.00 0.00 O ATOM 263 CG2 THR A 21 -12.838 3.838 -0.329 1.00 0.00 C ATOM 0 H THR A 21 -8.913 3.195 0.241 1.00 0.00 H new ATOM 0 HA THR A 21 -10.756 3.392 -1.946 1.00 0.00 H new ATOM 0 HB THR A 21 -11.172 4.227 0.947 1.00 0.00 H new ATOM 0 HG1 THR A 21 -11.890 2.014 1.232 1.00 0.00 H new ATOM 0 HG21 THR A 21 -13.515 3.607 0.494 1.00 0.00 H new ATOM 0 HG22 THR A 21 -12.949 4.886 -0.606 1.00 0.00 H new ATOM 0 HG23 THR A 21 -13.080 3.209 -1.185 1.00 0.00 H new ATOM 271 N PHE A 22 -9.550 6.097 -0.522 1.00 0.00 N ATOM 272 CA PHE A 22 -9.433 7.545 -0.647 1.00 0.00 C ATOM 273 C PHE A 22 -8.041 7.939 -1.133 1.00 0.00 C ATOM 274 O PHE A 22 -7.054 7.264 -0.839 1.00 0.00 O ATOM 275 CB PHE A 22 -9.726 8.219 0.695 1.00 0.00 C ATOM 276 CG PHE A 22 -11.189 8.453 0.942 1.00 0.00 C ATOM 277 CD1 PHE A 22 -12.081 7.393 0.957 1.00 0.00 C ATOM 278 CD2 PHE A 22 -11.672 9.733 1.160 1.00 0.00 C ATOM 279 CE1 PHE A 22 -13.427 7.606 1.182 1.00 0.00 C ATOM 280 CE2 PHE A 22 -13.018 9.952 1.387 1.00 0.00 C ATOM 281 CZ PHE A 22 -13.896 8.887 1.399 1.00 0.00 C ATOM 0 H PHE A 22 -8.934 5.683 0.178 1.00 0.00 H new ATOM 0 HA PHE A 22 -10.164 7.881 -1.382 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -9.325 7.601 1.498 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -9.202 9.174 0.735 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -11.720 6.389 0.791 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -10.989 10.570 1.153 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -14.112 6.771 1.188 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -13.382 10.955 1.555 1.00 0.00 H new ATOM 0 HZ PHE A 22 -14.948 9.055 1.578 1.00 0.00 H new ATOM 291 N LYS A 23 -7.970 9.035 -1.880 1.00 0.00 N ATOM 292 CA LYS A 23 -6.700 9.521 -2.407 1.00 0.00 C ATOM 293 C LYS A 23 -5.688 9.727 -1.285 1.00 0.00 C ATOM 294 O LYS A 23 -4.632 9.094 -1.265 1.00 0.00 O ATOM 295 CB LYS A 23 -6.909 10.832 -3.168 1.00 0.00 C ATOM 296 CG LYS A 23 -5.639 11.380 -3.796 1.00 0.00 C ATOM 297 CD LYS A 23 -5.937 12.177 -5.055 1.00 0.00 C ATOM 298 CE LYS A 23 -4.788 12.102 -6.048 1.00 0.00 C ATOM 299 NZ LYS A 23 -4.919 10.934 -6.962 1.00 0.00 N ATOM 0 H LYS A 23 -8.777 9.604 -2.134 1.00 0.00 H new ATOM 0 HA LYS A 23 -6.308 8.769 -3.092 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -7.652 10.674 -3.950 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -7.318 11.577 -2.486 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -5.121 12.015 -3.077 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -4.967 10.557 -4.036 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -6.847 11.797 -5.520 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -6.124 13.218 -4.792 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -4.755 13.020 -6.635 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -3.844 12.035 -5.507 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -4.116 10.919 -7.623 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -4.925 10.056 -6.405 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -5.807 11.010 -7.498 1.00 0.00 H new ATOM 313 N SER A 24 -6.017 10.616 -0.353 1.00 0.00 N ATOM 314 CA SER A 24 -5.135 10.907 0.771 1.00 0.00 C ATOM 315 C SER A 24 -4.487 9.630 1.298 1.00 0.00 C ATOM 316 O SER A 24 -3.270 9.565 1.470 1.00 0.00 O ATOM 317 CB SER A 24 -5.914 11.597 1.892 1.00 0.00 C ATOM 318 OG SER A 24 -7.007 10.803 2.318 1.00 0.00 O ATOM 0 H SER A 24 -6.888 11.147 -0.354 1.00 0.00 H new ATOM 0 HA SER A 24 -4.348 11.575 0.420 1.00 0.00 H new ATOM 0 HB2 SER A 24 -5.250 11.790 2.735 1.00 0.00 H new ATOM 0 HB3 SER A 24 -6.277 12.564 1.545 1.00 0.00 H new ATOM 0 HG SER A 24 -7.487 11.266 3.036 1.00 0.00 H new ATOM 324 N GLN A 25 -5.309 8.618 1.551 1.00 0.00 N ATOM 325 CA GLN A 25 -4.817 7.343 2.059 1.00 0.00 C ATOM 326 C GLN A 25 -3.691 6.806 1.182 1.00 0.00 C ATOM 327 O GLN A 25 -2.726 6.223 1.679 1.00 0.00 O ATOM 328 CB GLN A 25 -5.956 6.324 2.129 1.00 0.00 C ATOM 329 CG GLN A 25 -7.106 6.757 3.023 1.00 0.00 C ATOM 330 CD GLN A 25 -8.138 5.663 3.218 1.00 0.00 C ATOM 331 OE1 GLN A 25 -9.252 5.747 2.702 1.00 0.00 O ATOM 332 NE2 GLN A 25 -7.771 4.629 3.966 1.00 0.00 N ATOM 0 H GLN A 25 -6.319 8.656 1.413 1.00 0.00 H new ATOM 0 HA GLN A 25 -4.424 7.507 3.062 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -6.336 6.147 1.123 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -5.562 5.375 2.493 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -6.713 7.058 3.994 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -7.588 7.633 2.589 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -6.837 4.601 4.374 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -8.423 3.863 4.132 1.00 0.00 H new ATOM 341 N LEU A 26 -3.820 7.004 -0.125 1.00 0.00 N ATOM 342 CA LEU A 26 -2.813 6.539 -1.073 1.00 0.00 C ATOM 343 C LEU A 26 -1.584 7.443 -1.048 1.00 0.00 C ATOM 344 O LEU A 26 -0.453 6.972 -1.174 1.00 0.00 O ATOM 345 CB LEU A 26 -3.398 6.492 -2.486 1.00 0.00 C ATOM 346 CG LEU A 26 -2.397 6.255 -3.618 1.00 0.00 C ATOM 347 CD1 LEU A 26 -1.719 4.904 -3.457 1.00 0.00 C ATOM 348 CD2 LEU A 26 -3.090 6.348 -4.970 1.00 0.00 C ATOM 0 H LEU A 26 -4.612 7.483 -0.553 1.00 0.00 H new ATOM 0 HA LEU A 26 -2.508 5.535 -0.779 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.149 5.703 -2.521 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.915 7.433 -2.676 1.00 0.00 H new ATOM 0 HG LEU A 26 -1.632 7.030 -3.569 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -1.010 4.753 -4.271 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.189 4.874 -2.505 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.471 4.115 -3.479 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -2.363 6.177 -5.764 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -3.876 5.595 -5.029 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.528 7.339 -5.087 1.00 0.00 H new ATOM 360 N ILE A 27 -1.814 8.741 -0.885 1.00 0.00 N ATOM 361 CA ILE A 27 -0.726 9.709 -0.840 1.00 0.00 C ATOM 362 C ILE A 27 0.222 9.419 0.319 1.00 0.00 C ATOM 363 O ILE A 27 1.441 9.514 0.177 1.00 0.00 O ATOM 364 CB ILE A 27 -1.257 11.149 -0.705 1.00 0.00 C ATOM 365 CG1 ILE A 27 -2.455 11.362 -1.633 1.00 0.00 C ATOM 366 CG2 ILE A 27 -0.156 12.151 -1.013 1.00 0.00 C ATOM 367 CD1 ILE A 27 -2.240 10.823 -3.030 1.00 0.00 C ATOM 0 H ILE A 27 -2.744 9.147 -0.782 1.00 0.00 H new ATOM 0 HA ILE A 27 -0.184 9.617 -1.781 1.00 0.00 H new ATOM 0 HB ILE A 27 -1.585 11.305 0.323 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -3.331 10.882 -1.198 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -2.673 12.428 -1.693 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -0.547 13.163 -0.913 1.00 0.00 H new ATOM 0 HG22 ILE A 27 0.669 12.010 -0.315 1.00 0.00 H new ATOM 0 HG23 ILE A 27 0.200 11.998 -2.032 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -3.129 11.009 -3.632 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -1.383 11.321 -3.484 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -2.052 9.750 -2.981 1.00 0.00 H new ATOM 379 N VAL A 28 -0.347 9.062 1.466 1.00 0.00 N ATOM 380 CA VAL A 28 0.447 8.754 2.649 1.00 0.00 C ATOM 381 C VAL A 28 1.302 7.511 2.429 1.00 0.00 C ATOM 382 O VAL A 28 2.476 7.479 2.800 1.00 0.00 O ATOM 383 CB VAL A 28 -0.448 8.535 3.884 1.00 0.00 C ATOM 384 CG1 VAL A 28 0.401 8.304 5.125 1.00 0.00 C ATOM 385 CG2 VAL A 28 -1.383 9.719 4.080 1.00 0.00 C ATOM 0 H VAL A 28 -1.355 8.979 1.601 1.00 0.00 H new ATOM 0 HA VAL A 28 1.096 9.612 2.826 1.00 0.00 H new ATOM 0 HB VAL A 28 -1.055 7.645 3.718 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -0.249 8.151 5.987 1.00 0.00 H new ATOM 0 HG12 VAL A 28 1.025 7.422 4.980 1.00 0.00 H new ATOM 0 HG13 VAL A 28 1.036 9.173 5.298 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -2.008 9.548 4.956 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -0.796 10.626 4.224 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -2.016 9.833 3.200 1.00 0.00 H new ATOM 395 N HIS A 29 0.707 6.489 1.822 1.00 0.00 N ATOM 396 CA HIS A 29 1.415 5.243 1.551 1.00 0.00 C ATOM 397 C HIS A 29 2.463 5.441 0.460 1.00 0.00 C ATOM 398 O HIS A 29 3.503 4.781 0.456 1.00 0.00 O ATOM 399 CB HIS A 29 0.429 4.151 1.135 1.00 0.00 C ATOM 400 CG HIS A 29 1.052 3.060 0.321 1.00 0.00 C ATOM 401 ND1 HIS A 29 1.493 1.872 0.866 1.00 0.00 N ATOM 402 CD2 HIS A 29 1.305 2.979 -1.006 1.00 0.00 C ATOM 403 CE1 HIS A 29 1.992 1.110 -0.090 1.00 0.00 C ATOM 404 NE2 HIS A 29 1.890 1.758 -1.236 1.00 0.00 N ATOM 0 H HIS A 29 -0.264 6.499 1.509 1.00 0.00 H new ATOM 0 HA HIS A 29 1.921 4.935 2.466 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -0.017 3.716 2.029 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -0.381 4.603 0.562 1.00 0.00 H new ATOM 0 HD2 HIS A 29 1.087 3.734 -1.747 1.00 0.00 H new ATOM 0 HE1 HIS A 29 2.412 0.124 0.043 1.00 0.00 H new ATOM 0 HE2 HIS A 29 2.196 1.409 -2.144 1.00 0.00 H new ATOM 412 N LYS A 30 2.183 6.352 -0.465 1.00 0.00 N ATOM 413 CA LYS A 30 3.100 6.638 -1.562 1.00 0.00 C ATOM 414 C LYS A 30 4.350 7.351 -1.054 1.00 0.00 C ATOM 415 O LYS A 30 5.425 7.231 -1.639 1.00 0.00 O ATOM 416 CB LYS A 30 2.407 7.494 -2.624 1.00 0.00 C ATOM 417 CG LYS A 30 1.513 6.698 -3.558 1.00 0.00 C ATOM 418 CD LYS A 30 1.247 7.450 -4.851 1.00 0.00 C ATOM 419 CE LYS A 30 0.568 6.563 -5.883 1.00 0.00 C ATOM 420 NZ LYS A 30 -0.195 7.359 -6.884 1.00 0.00 N ATOM 0 H LYS A 30 1.327 6.906 -0.477 1.00 0.00 H new ATOM 0 HA LYS A 30 3.400 5.690 -2.008 1.00 0.00 H new ATOM 0 HB2 LYS A 30 1.810 8.260 -2.129 1.00 0.00 H new ATOM 0 HB3 LYS A 30 3.165 8.011 -3.213 1.00 0.00 H new ATOM 0 HG2 LYS A 30 1.982 5.740 -3.783 1.00 0.00 H new ATOM 0 HG3 LYS A 30 0.567 6.481 -3.061 1.00 0.00 H new ATOM 0 HD2 LYS A 30 0.619 8.317 -4.646 1.00 0.00 H new ATOM 0 HD3 LYS A 30 2.187 7.825 -5.255 1.00 0.00 H new ATOM 0 HE2 LYS A 30 1.319 5.961 -6.394 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -0.107 5.871 -5.379 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -0.643 6.718 -7.569 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -0.929 7.915 -6.399 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 0.453 8.002 -7.383 1.00 0.00 H new ATOM 434 N GLY A 31 4.199 8.093 0.039 1.00 0.00 N ATOM 435 CA GLY A 31 5.324 8.813 0.607 1.00 0.00 C ATOM 436 C GLY A 31 6.479 7.898 0.961 1.00 0.00 C ATOM 437 O GLY A 31 7.634 8.325 0.983 1.00 0.00 O ATOM 0 H GLY A 31 3.319 8.208 0.541 1.00 0.00 H new ATOM 0 HA2 GLY A 31 5.666 9.566 -0.103 1.00 0.00 H new ATOM 0 HA3 GLY A 31 4.998 9.344 1.501 1.00 0.00 H new ATOM 441 N VAL A 32 6.168 6.637 1.241 1.00 0.00 N ATOM 442 CA VAL A 32 7.190 5.659 1.597 1.00 0.00 C ATOM 443 C VAL A 32 8.185 5.464 0.458 1.00 0.00 C ATOM 444 O VAL A 32 9.334 5.082 0.682 1.00 0.00 O ATOM 445 CB VAL A 32 6.563 4.298 1.954 1.00 0.00 C ATOM 446 CG1 VAL A 32 5.429 4.477 2.952 1.00 0.00 C ATOM 447 CG2 VAL A 32 6.074 3.591 0.699 1.00 0.00 C ATOM 0 H VAL A 32 5.217 6.268 1.228 1.00 0.00 H new ATOM 0 HA VAL A 32 7.713 6.051 2.469 1.00 0.00 H new ATOM 0 HB VAL A 32 7.328 3.676 2.419 1.00 0.00 H new ATOM 0 HG11 VAL A 32 4.999 3.505 3.192 1.00 0.00 H new ATOM 0 HG12 VAL A 32 5.814 4.938 3.862 1.00 0.00 H new ATOM 0 HG13 VAL A 32 4.660 5.117 2.519 1.00 0.00 H new ATOM 0 HG21 VAL A 32 5.634 2.631 0.970 1.00 0.00 H new ATOM 0 HG22 VAL A 32 5.324 4.207 0.203 1.00 0.00 H new ATOM 0 HG23 VAL A 32 6.913 3.427 0.023 1.00 0.00 H new ATOM 457 N HIS A 33 7.736 5.731 -0.765 1.00 0.00 N ATOM 458 CA HIS A 33 8.588 5.586 -1.940 1.00 0.00 C ATOM 459 C HIS A 33 9.149 6.937 -2.373 1.00 0.00 C ATOM 460 O HIS A 33 10.362 7.148 -2.371 1.00 0.00 O ATOM 461 CB HIS A 33 7.804 4.954 -3.090 1.00 0.00 C ATOM 462 CG HIS A 33 6.876 3.862 -2.653 1.00 0.00 C ATOM 463 ND1 HIS A 33 5.524 3.798 -2.645 1.00 0.00 N flip ATOM 464 CD2 HIS A 33 7.318 2.657 -2.149 1.00 0.00 C flip ATOM 465 CE1 HIS A 33 5.177 2.568 -2.143 1.00 0.00 C flip ATOM 466 NE2 HIS A 33 6.278 1.899 -1.851 1.00 0.00 N flip ATOM 0 H HIS A 33 6.788 6.049 -0.968 1.00 0.00 H new ATOM 0 HA HIS A 33 9.421 4.934 -1.677 1.00 0.00 H new ATOM 0 HB2 HIS A 33 7.228 5.729 -3.595 1.00 0.00 H new ATOM 0 HB3 HIS A 33 8.506 4.552 -3.820 1.00 0.00 H new ATOM 0 HD2 HIS A 33 8.353 2.377 -2.018 1.00 0.00 H new ATOM 0 HE1 HIS A 33 4.168 2.206 -2.009 1.00 0.00 H new ATOM 0 HE2 HIS A 33 6.318 0.957 -1.462 1.00 0.00 H new