USER MOD reduce.3.24.130724 H: found=0, std=0, add=225, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 225 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 Single : A 14 THR OG1 : rot -162:sc= -1.22 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 HIS :FLIP no HD1:sc= -3.35 F(o=-5.9!,f=-3.3) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot 165:sc= -0.132 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN :FLIP amide:sc= -1.72 F(o=-2.9!,f=-1.7) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -4.599 8.397 -10.735 1.00 0.00 N ATOM 60 CA GLY A 7 -4.089 7.134 -10.228 1.00 0.00 C ATOM 61 C GLY A 7 -5.227 6.249 -9.716 1.00 0.00 C ATOM 62 O GLY A 7 -6.284 6.750 -9.335 1.00 0.00 O ATOM 0 HA2 GLY A 7 -3.546 6.614 -11.017 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.379 7.321 -9.423 1.00 0.00 H new ATOM 66 N ARG A 8 -4.972 4.949 -9.723 1.00 0.00 N ATOM 67 CA ARG A 8 -5.962 3.990 -9.264 1.00 0.00 C ATOM 68 C ARG A 8 -5.352 3.059 -8.214 1.00 0.00 C ATOM 69 O ARG A 8 -4.621 2.129 -8.553 1.00 0.00 O ATOM 70 CB ARG A 8 -6.499 3.153 -10.427 1.00 0.00 C ATOM 71 CG ARG A 8 -6.286 3.869 -11.762 1.00 0.00 C ATOM 72 CD ARG A 8 -7.203 5.088 -11.883 1.00 0.00 C ATOM 73 NE ARG A 8 -7.708 5.206 -13.269 1.00 0.00 N ATOM 74 CZ ARG A 8 -8.631 4.395 -13.803 1.00 0.00 C ATOM 75 NH1 ARG A 8 -9.155 3.402 -13.072 1.00 0.00 N ATOM 76 NH2 ARG A 8 -9.030 4.576 -15.070 1.00 0.00 N ATOM 0 H ARG A 8 -4.094 4.537 -10.039 1.00 0.00 H new ATOM 0 HA ARG A 8 -6.787 4.550 -8.823 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -5.998 2.185 -10.445 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -7.561 2.959 -10.280 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -5.246 4.182 -11.849 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -6.481 3.180 -12.584 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -8.039 4.995 -11.189 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -6.659 5.991 -11.607 1.00 0.00 H new ATOM 0 HE ARG A 8 -7.330 5.951 -13.854 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -8.851 3.263 -12.108 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -9.858 2.785 -13.479 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -8.631 5.331 -15.627 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -9.733 3.958 -15.477 1.00 0.00 H new ATOM 90 N TRP A 9 -5.675 3.340 -6.960 1.00 0.00 N ATOM 91 CA TRP A 9 -5.168 2.540 -5.859 1.00 0.00 C ATOM 92 C TRP A 9 -6.319 2.302 -4.878 1.00 0.00 C ATOM 93 O TRP A 9 -7.370 2.933 -4.984 1.00 0.00 O ATOM 94 CB TRP A 9 -3.956 3.209 -5.207 1.00 0.00 C ATOM 95 CG TRP A 9 -2.829 3.544 -6.187 1.00 0.00 C ATOM 96 CD1 TRP A 9 -2.877 4.353 -7.253 1.00 0.00 C ATOM 97 CD2 TRP A 9 -1.477 3.041 -6.145 1.00 0.00 C ATOM 98 NE1 TRP A 9 -1.659 4.409 -7.900 1.00 0.00 N ATOM 99 CE2 TRP A 9 -0.781 3.586 -7.205 1.00 0.00 C ATOM 100 CE3 TRP A 9 -0.862 2.156 -5.242 1.00 0.00 C ATOM 101 CZ2 TRP A 9 0.567 3.307 -7.461 1.00 0.00 C ATOM 102 CZ3 TRP A 9 0.485 1.887 -5.512 1.00 0.00 C ATOM 103 CH2 TRP A 9 1.200 2.427 -6.575 1.00 0.00 C ATOM 0 H TRP A 9 -6.282 4.111 -6.682 1.00 0.00 H new ATOM 0 HA TRP A 9 -4.810 1.575 -6.217 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -4.281 4.126 -4.715 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -3.565 2.552 -4.430 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -3.758 4.894 -7.567 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -1.443 4.954 -8.735 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -1.387 1.718 -4.406 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 1.090 3.747 -8.297 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 1.005 1.213 -4.848 1.00 0.00 H new ATOM 0 HH2 TRP A 9 2.239 2.169 -6.717 1.00 0.00 H new ATOM 114 N VAL A 10 -6.081 1.391 -3.947 1.00 0.00 N ATOM 115 CA VAL A 10 -7.084 1.062 -2.948 1.00 0.00 C ATOM 116 C VAL A 10 -6.389 0.666 -1.644 1.00 0.00 C ATOM 117 O VAL A 10 -5.426 -0.099 -1.657 1.00 0.00 O ATOM 118 CB VAL A 10 -8.017 -0.027 -3.482 1.00 0.00 C ATOM 119 CG1 VAL A 10 -9.186 0.585 -4.258 1.00 0.00 C ATOM 120 CG2 VAL A 10 -7.251 -1.030 -4.347 1.00 0.00 C ATOM 0 H VAL A 10 -5.208 0.870 -3.863 1.00 0.00 H new ATOM 0 HA VAL A 10 -7.708 1.930 -2.733 1.00 0.00 H new ATOM 0 HB VAL A 10 -8.427 -0.566 -2.627 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -9.834 -0.210 -4.627 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -9.756 1.241 -3.600 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -8.802 1.160 -5.101 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -7.938 -1.793 -4.714 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -6.800 -0.511 -5.193 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -6.469 -1.501 -3.752 1.00 0.00 H new ATOM 130 N GLU A 11 -6.904 1.206 -0.549 1.00 0.00 N ATOM 131 CA GLU A 11 -6.344 0.918 0.761 1.00 0.00 C ATOM 132 C GLU A 11 -6.938 -0.377 1.319 1.00 0.00 C ATOM 133 O GLU A 11 -8.155 -0.502 1.446 1.00 0.00 O ATOM 134 CB GLU A 11 -6.574 2.086 1.723 1.00 0.00 C ATOM 135 CG GLU A 11 -5.862 1.845 3.056 1.00 0.00 C ATOM 136 CD GLU A 11 -5.859 3.114 3.912 1.00 0.00 C ATOM 137 OE1 GLU A 11 -5.998 4.202 3.314 1.00 0.00 O ATOM 138 OE2 GLU A 11 -5.718 2.965 5.146 1.00 0.00 O ATOM 0 H GLU A 11 -7.702 1.841 -0.542 1.00 0.00 H new ATOM 0 HA GLU A 11 -5.268 0.784 0.654 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -6.209 3.010 1.273 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -7.643 2.215 1.895 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -6.357 1.038 3.597 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -4.837 1.523 2.872 1.00 0.00 H new ATOM 145 N GLY A 12 -6.050 -1.308 1.638 1.00 0.00 N ATOM 146 CA GLY A 12 -6.471 -2.588 2.179 1.00 0.00 C ATOM 147 C GLY A 12 -5.639 -2.964 3.408 1.00 0.00 C ATOM 148 O GLY A 12 -5.304 -2.105 4.221 1.00 0.00 O ATOM 0 H GLY A 12 -5.041 -1.201 1.532 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -7.526 -2.543 2.449 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -6.370 -3.360 1.417 1.00 0.00 H new ATOM 152 N ILE A 13 -5.330 -4.249 3.503 1.00 0.00 N ATOM 153 CA ILE A 13 -4.544 -4.749 4.618 1.00 0.00 C ATOM 154 C ILE A 13 -3.712 -5.946 4.154 1.00 0.00 C ATOM 155 O ILE A 13 -4.077 -6.627 3.197 1.00 0.00 O ATOM 156 CB ILE A 13 -5.447 -5.055 5.815 1.00 0.00 C ATOM 157 CG1 ILE A 13 -6.102 -3.779 6.349 1.00 0.00 C ATOM 158 CG2 ILE A 13 -4.677 -5.803 6.905 1.00 0.00 C ATOM 159 CD1 ILE A 13 -5.053 -2.821 6.917 1.00 0.00 C ATOM 0 H ILE A 13 -5.610 -4.959 2.826 1.00 0.00 H new ATOM 0 HA ILE A 13 -3.844 -3.988 4.962 1.00 0.00 H new ATOM 0 HB ILE A 13 -6.249 -5.712 5.478 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -6.654 -3.287 5.548 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -6.825 -4.034 7.124 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -5.342 -6.008 7.744 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -4.299 -6.743 6.503 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -3.841 -5.191 7.245 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -5.545 -1.922 7.290 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -4.520 -3.308 7.733 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -4.346 -2.549 6.133 1.00 0.00 H new ATOM 171 N THR A 14 -2.608 -6.165 4.854 1.00 0.00 N ATOM 172 CA THR A 14 -1.721 -7.268 4.525 1.00 0.00 C ATOM 173 C THR A 14 -1.427 -8.106 5.771 1.00 0.00 C ATOM 174 O THR A 14 -2.085 -7.949 6.799 1.00 0.00 O ATOM 175 CB THR A 14 -0.465 -6.686 3.874 1.00 0.00 C ATOM 176 OG1 THR A 14 0.182 -5.984 4.933 1.00 0.00 O ATOM 177 CG2 THR A 14 -0.787 -5.598 2.848 1.00 0.00 C ATOM 0 H THR A 14 -2.308 -5.598 5.647 1.00 0.00 H new ATOM 0 HA THR A 14 -2.186 -7.951 3.815 1.00 0.00 H new ATOM 0 HB THR A 14 0.096 -7.486 3.391 1.00 0.00 H new ATOM 0 HG1 THR A 14 0.830 -5.352 4.558 1.00 0.00 H new ATOM 0 HG21 THR A 14 0.139 -5.219 2.416 1.00 0.00 H new ATOM 0 HG22 THR A 14 -1.411 -6.016 2.058 1.00 0.00 H new ATOM 0 HG23 THR A 14 -1.319 -4.782 3.337 1.00 0.00 H new ATOM 185 N SER A 15 -0.438 -8.977 5.640 1.00 0.00 N ATOM 186 CA SER A 15 -0.049 -9.840 6.742 1.00 0.00 C ATOM 187 C SER A 15 -0.016 -9.040 8.046 1.00 0.00 C ATOM 188 O SER A 15 0.500 -7.924 8.080 1.00 0.00 O ATOM 189 CB SER A 15 1.313 -10.487 6.482 1.00 0.00 C ATOM 190 OG SER A 15 1.650 -11.444 7.482 1.00 0.00 O ATOM 0 H SER A 15 0.106 -9.104 4.787 1.00 0.00 H new ATOM 0 HA SER A 15 -0.788 -10.636 6.830 1.00 0.00 H new ATOM 0 HB2 SER A 15 1.304 -10.971 5.506 1.00 0.00 H new ATOM 0 HB3 SER A 15 2.081 -9.714 6.447 1.00 0.00 H new ATOM 0 HG SER A 15 2.525 -11.835 7.279 1.00 0.00 H new ATOM 196 N GLU A 16 -0.573 -9.642 9.087 1.00 0.00 N ATOM 197 CA GLU A 16 -0.613 -9.000 10.389 1.00 0.00 C ATOM 198 C GLU A 16 -1.797 -8.034 10.468 1.00 0.00 C ATOM 199 O GLU A 16 -2.744 -8.268 11.218 1.00 0.00 O ATOM 200 CB GLU A 16 0.703 -8.279 10.686 1.00 0.00 C ATOM 201 CG GLU A 16 1.180 -8.572 12.110 1.00 0.00 C ATOM 202 CD GLU A 16 1.411 -10.071 12.313 1.00 0.00 C ATOM 203 OE1 GLU A 16 2.483 -10.545 11.879 1.00 0.00 O ATOM 204 OE2 GLU A 16 0.509 -10.710 12.897 1.00 0.00 O ATOM 0 H GLU A 16 -1.000 -10.568 9.055 1.00 0.00 H new ATOM 0 HA GLU A 16 -0.746 -9.771 11.148 1.00 0.00 H new ATOM 0 HB2 GLU A 16 1.464 -8.594 9.972 1.00 0.00 H new ATOM 0 HB3 GLU A 16 0.570 -7.205 10.557 1.00 0.00 H new ATOM 0 HG2 GLU A 16 2.104 -8.028 12.307 1.00 0.00 H new ATOM 0 HG3 GLU A 16 0.440 -8.214 12.826 1.00 0.00 H new ATOM 211 N GLY A 17 -1.705 -6.970 9.685 1.00 0.00 N ATOM 212 CA GLY A 17 -2.757 -5.968 9.656 1.00 0.00 C ATOM 213 C GLY A 17 -2.198 -4.596 9.274 1.00 0.00 C ATOM 214 O GLY A 17 -2.543 -3.588 9.889 1.00 0.00 O ATOM 0 H GLY A 17 -0.918 -6.779 9.065 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -3.525 -6.263 8.942 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -3.236 -5.910 10.633 1.00 0.00 H new ATOM 218 N TYR A 18 -1.343 -4.602 8.262 1.00 0.00 N ATOM 219 CA TYR A 18 -0.733 -3.371 7.790 1.00 0.00 C ATOM 220 C TYR A 18 -1.540 -2.763 6.641 1.00 0.00 C ATOM 221 O TYR A 18 -1.842 -3.444 5.662 1.00 0.00 O ATOM 222 CB TYR A 18 0.654 -3.759 7.274 1.00 0.00 C ATOM 223 CG TYR A 18 1.506 -4.521 8.291 1.00 0.00 C ATOM 224 CD1 TYR A 18 1.629 -4.047 9.582 1.00 0.00 C ATOM 225 CD2 TYR A 18 2.151 -5.682 7.918 1.00 0.00 C ATOM 226 CE1 TYR A 18 2.431 -4.765 10.539 1.00 0.00 C ATOM 227 CE2 TYR A 18 2.953 -6.400 8.875 1.00 0.00 C ATOM 228 CZ TYR A 18 3.053 -5.906 10.138 1.00 0.00 C ATOM 229 OH TYR A 18 3.810 -6.583 11.042 1.00 0.00 O ATOM 0 H TYR A 18 -1.058 -5.440 7.756 1.00 0.00 H new ATOM 0 HA TYR A 18 -0.690 -2.633 8.591 1.00 0.00 H new ATOM 0 HB2 TYR A 18 0.539 -4.372 6.380 1.00 0.00 H new ATOM 0 HB3 TYR A 18 1.185 -2.855 6.975 1.00 0.00 H new ATOM 0 HD1 TYR A 18 1.124 -3.138 9.874 1.00 0.00 H new ATOM 0 HD2 TYR A 18 2.055 -6.053 6.908 1.00 0.00 H new ATOM 0 HE1 TYR A 18 2.536 -4.405 11.552 1.00 0.00 H new ATOM 0 HE2 TYR A 18 3.463 -7.310 8.596 1.00 0.00 H new ATOM 0 HH TYR A 18 4.193 -7.379 10.617 1.00 0.00 H new ATOM 239 N HIS A 19 -1.867 -1.489 6.799 1.00 0.00 N ATOM 240 CA HIS A 19 -2.634 -0.782 5.787 1.00 0.00 C ATOM 241 C HIS A 19 -1.731 -0.455 4.596 1.00 0.00 C ATOM 242 O HIS A 19 -0.875 0.424 4.684 1.00 0.00 O ATOM 243 CB HIS A 19 -3.305 0.458 6.381 1.00 0.00 C ATOM 244 CG HIS A 19 -4.142 0.176 7.606 1.00 0.00 C ATOM 245 ND1 HIS A 19 -3.973 -0.729 8.612 1.00 0.00 N flip ATOM 246 CD2 HIS A 19 -5.307 0.866 7.893 1.00 0.00 C flip ATOM 247 CE1 HIS A 19 -4.979 -0.597 9.469 1.00 0.00 C flip ATOM 248 NE2 HIS A 19 -5.807 0.391 9.024 1.00 0.00 N flip ATOM 0 H HIS A 19 -1.615 -0.928 7.613 1.00 0.00 H new ATOM 0 HA HIS A 19 -3.440 -1.420 5.424 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -2.536 1.186 6.639 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -3.936 0.917 5.620 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -5.736 1.657 7.296 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -5.118 -1.176 10.370 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -6.661 0.709 9.482 1.00 0.00 H new ATOM 256 N TYR A 20 -1.955 -1.179 3.509 1.00 0.00 N ATOM 257 CA TYR A 20 -1.173 -0.977 2.301 1.00 0.00 C ATOM 258 C TYR A 20 -2.059 -0.506 1.146 1.00 0.00 C ATOM 259 O TYR A 20 -3.284 -0.519 1.255 1.00 0.00 O ATOM 260 CB TYR A 20 -0.579 -2.342 1.949 1.00 0.00 C ATOM 261 CG TYR A 20 -1.509 -3.230 1.120 1.00 0.00 C ATOM 262 CD1 TYR A 20 -2.583 -3.855 1.721 1.00 0.00 C ATOM 263 CD2 TYR A 20 -1.274 -3.406 -0.228 1.00 0.00 C ATOM 264 CE1 TYR A 20 -3.459 -4.690 0.941 1.00 0.00 C ATOM 265 CE2 TYR A 20 -2.150 -4.242 -1.008 1.00 0.00 C ATOM 266 CZ TYR A 20 -3.199 -4.843 -0.385 1.00 0.00 C ATOM 267 OH TYR A 20 -4.025 -5.632 -1.122 1.00 0.00 O ATOM 0 H TYR A 20 -2.667 -1.906 3.440 1.00 0.00 H new ATOM 0 HA TYR A 20 -0.408 -0.218 2.462 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.349 -2.192 1.398 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -0.322 -2.864 2.871 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -2.766 -3.718 2.776 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -0.434 -2.917 -0.698 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -4.304 -5.184 1.399 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -1.978 -4.388 -2.064 1.00 0.00 H new ATOM 0 HH TYR A 20 -3.718 -5.648 -2.053 1.00 0.00 H new ATOM 277 N TYR A 21 -1.405 -0.103 0.067 1.00 0.00 N ATOM 278 CA TYR A 21 -2.119 0.371 -1.107 1.00 0.00 C ATOM 279 C TYR A 21 -1.784 -0.481 -2.333 1.00 0.00 C ATOM 280 O TYR A 21 -0.613 -0.692 -2.646 1.00 0.00 O ATOM 281 CB TYR A 21 -1.633 1.802 -1.347 1.00 0.00 C ATOM 282 CG TYR A 21 -1.774 2.719 -0.131 1.00 0.00 C ATOM 283 CD1 TYR A 21 -3.004 2.880 0.473 1.00 0.00 C ATOM 284 CD2 TYR A 21 -0.670 3.385 0.363 1.00 0.00 C ATOM 285 CE1 TYR A 21 -3.137 3.744 1.618 1.00 0.00 C ATOM 286 CE2 TYR A 21 -0.802 4.248 1.508 1.00 0.00 C ATOM 287 CZ TYR A 21 -2.029 4.385 2.079 1.00 0.00 C ATOM 288 OH TYR A 21 -2.154 5.200 3.160 1.00 0.00 O ATOM 0 H TYR A 21 -0.389 -0.095 -0.019 1.00 0.00 H new ATOM 0 HA TYR A 21 -3.196 0.316 -0.949 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -0.586 1.773 -1.648 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -2.192 2.230 -2.179 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -3.867 2.358 0.087 1.00 0.00 H new ATOM 0 HD2 TYR A 21 0.293 3.259 -0.110 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -4.094 3.880 2.099 1.00 0.00 H new ATOM 0 HE2 TYR A 21 0.054 4.774 1.904 1.00 0.00 H new ATOM 0 HH TYR A 21 -1.282 5.590 3.378 1.00 0.00 H new ATOM 298 N TYR A 22 -2.833 -0.948 -2.993 1.00 0.00 N ATOM 299 CA TYR A 22 -2.665 -1.773 -4.178 1.00 0.00 C ATOM 300 C TYR A 22 -2.954 -0.972 -5.449 1.00 0.00 C ATOM 301 O TYR A 22 -3.471 0.143 -5.381 1.00 0.00 O ATOM 302 CB TYR A 22 -3.691 -2.901 -4.056 1.00 0.00 C ATOM 303 CG TYR A 22 -4.040 -3.571 -5.386 1.00 0.00 C ATOM 304 CD1 TYR A 22 -3.234 -4.574 -5.886 1.00 0.00 C ATOM 305 CD2 TYR A 22 -5.161 -3.174 -6.086 1.00 0.00 C ATOM 306 CE1 TYR A 22 -3.563 -5.205 -7.138 1.00 0.00 C ATOM 307 CE2 TYR A 22 -5.490 -3.805 -7.338 1.00 0.00 C ATOM 308 CZ TYR A 22 -4.674 -4.789 -7.802 1.00 0.00 C ATOM 309 OH TYR A 22 -4.985 -5.385 -8.985 1.00 0.00 O ATOM 0 H TYR A 22 -3.803 -0.771 -2.730 1.00 0.00 H new ATOM 0 HA TYR A 22 -1.642 -2.144 -4.245 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -3.306 -3.656 -3.371 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -4.603 -2.502 -3.611 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -2.357 -4.885 -5.338 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -5.792 -2.390 -5.695 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -2.941 -5.991 -7.540 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -6.365 -3.504 -7.896 1.00 0.00 H new ATOM 0 HH TYR A 22 -5.910 -5.169 -9.227 1.00 0.00 H new ATOM 319 N ASP A 23 -2.609 -1.571 -6.579 1.00 0.00 N ATOM 320 CA ASP A 23 -2.825 -0.927 -7.864 1.00 0.00 C ATOM 321 C ASP A 23 -3.619 -1.867 -8.774 1.00 0.00 C ATOM 322 O ASP A 23 -3.228 -3.016 -8.977 1.00 0.00 O ATOM 323 CB ASP A 23 -1.496 -0.612 -8.553 1.00 0.00 C ATOM 324 CG ASP A 23 -1.112 0.868 -8.572 1.00 0.00 C ATOM 325 OD1 ASP A 23 -2.040 1.697 -8.447 1.00 0.00 O ATOM 326 OD2 ASP A 23 0.101 1.138 -8.710 1.00 0.00 O ATOM 0 H ASP A 23 -2.181 -2.496 -6.632 1.00 0.00 H new ATOM 0 HA ASP A 23 -3.369 0.001 -7.689 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -0.704 -1.171 -8.054 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -1.542 -0.973 -9.580 1.00 0.00 H new ATOM 331 N LEU A 24 -4.718 -1.345 -9.297 1.00 0.00 N ATOM 332 CA LEU A 24 -5.570 -2.123 -10.180 1.00 0.00 C ATOM 333 C LEU A 24 -5.115 -1.923 -11.627 1.00 0.00 C ATOM 334 O LEU A 24 -5.291 -2.806 -12.465 1.00 0.00 O ATOM 335 CB LEU A 24 -7.042 -1.779 -9.945 1.00 0.00 C ATOM 336 CG LEU A 24 -7.327 -0.368 -9.427 1.00 0.00 C ATOM 337 CD1 LEU A 24 -8.714 0.107 -9.865 1.00 0.00 C ATOM 338 CD2 LEU A 24 -7.148 -0.294 -7.910 1.00 0.00 C ATOM 0 H LEU A 24 -5.039 -0.392 -9.126 1.00 0.00 H new ATOM 0 HA LEU A 24 -5.476 -3.186 -9.960 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -7.581 -1.916 -10.883 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -7.453 -2.496 -9.234 1.00 0.00 H new ATOM 0 HG LEU A 24 -6.599 0.312 -9.870 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -8.891 1.113 -9.484 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -8.768 0.117 -10.954 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -9.472 -0.570 -9.470 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -7.357 0.720 -7.568 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -7.836 -0.988 -7.428 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -6.123 -0.561 -7.651 1.00 0.00 H new ATOM 350 N ILE A 25 -4.538 -0.757 -11.876 1.00 0.00 N ATOM 351 CA ILE A 25 -4.057 -0.429 -13.208 1.00 0.00 C ATOM 352 C ILE A 25 -3.474 -1.686 -13.858 1.00 0.00 C ATOM 353 O ILE A 25 -4.024 -2.198 -14.831 1.00 0.00 O ATOM 354 CB ILE A 25 -3.077 0.744 -13.149 1.00 0.00 C ATOM 355 CG1 ILE A 25 -3.763 2.005 -12.619 1.00 0.00 C ATOM 356 CG2 ILE A 25 -2.421 0.979 -14.512 1.00 0.00 C ATOM 357 CD1 ILE A 25 -3.247 2.364 -11.224 1.00 0.00 C ATOM 0 H ILE A 25 -4.392 -0.027 -11.178 1.00 0.00 H new ATOM 0 HA ILE A 25 -4.880 -0.095 -13.840 1.00 0.00 H new ATOM 0 HB ILE A 25 -2.282 0.490 -12.448 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -3.584 2.835 -13.302 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -4.841 1.849 -12.583 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -1.729 1.818 -14.443 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -1.877 0.084 -14.813 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -3.189 1.203 -15.252 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -3.750 3.264 -10.870 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -3.450 1.541 -10.538 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -2.173 2.543 -11.268 1.00 0.00 H new ATOM 369 N SER A 26 -2.368 -2.146 -13.293 1.00 0.00 N ATOM 370 CA SER A 26 -1.704 -3.333 -13.805 1.00 0.00 C ATOM 371 C SER A 26 -1.608 -4.394 -12.707 1.00 0.00 C ATOM 372 O SER A 26 -1.758 -5.585 -12.975 1.00 0.00 O ATOM 373 CB SER A 26 -0.311 -2.997 -14.341 1.00 0.00 C ATOM 374 OG SER A 26 -0.206 -3.236 -15.742 1.00 0.00 O ATOM 0 H SER A 26 -1.915 -1.718 -12.486 1.00 0.00 H new ATOM 0 HA SER A 26 -2.297 -3.726 -14.631 1.00 0.00 H new ATOM 0 HB2 SER A 26 -0.085 -1.951 -14.134 1.00 0.00 H new ATOM 0 HB3 SER A 26 0.434 -3.594 -13.815 1.00 0.00 H new ATOM 0 HG SER A 26 0.697 -3.008 -16.046 1.00 0.00 H new ATOM 380 N GLY A 27 -1.359 -3.924 -11.494 1.00 0.00 N ATOM 381 CA GLY A 27 -1.241 -4.817 -10.354 1.00 0.00 C ATOM 382 C GLY A 27 0.047 -4.545 -9.574 1.00 0.00 C ATOM 383 O GLY A 27 0.834 -5.458 -9.331 1.00 0.00 O ATOM 0 H GLY A 27 -1.236 -2.935 -11.275 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.102 -4.690 -9.697 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -1.251 -5.852 -10.696 1.00 0.00 H new ATOM 387 N ALA A 28 0.221 -3.285 -9.203 1.00 0.00 N ATOM 388 CA ALA A 28 1.400 -2.881 -8.456 1.00 0.00 C ATOM 389 C ALA A 28 1.041 -2.756 -6.974 1.00 0.00 C ATOM 390 O ALA A 28 -0.134 -2.792 -6.611 1.00 0.00 O ATOM 391 CB ALA A 28 1.949 -1.575 -9.035 1.00 0.00 C ATOM 0 H ALA A 28 -0.435 -2.531 -9.406 1.00 0.00 H new ATOM 0 HA ALA A 28 2.185 -3.632 -8.543 1.00 0.00 H new ATOM 0 HB1 ALA A 28 2.833 -1.272 -8.475 1.00 0.00 H new ATOM 0 HB2 ALA A 28 2.216 -1.725 -10.081 1.00 0.00 H new ATOM 0 HB3 ALA A 28 1.189 -0.797 -8.962 1.00 0.00 H new ATOM 397 N SER A 29 2.075 -2.613 -6.158 1.00 0.00 N ATOM 398 CA SER A 29 1.883 -2.484 -4.723 1.00 0.00 C ATOM 399 C SER A 29 2.961 -1.573 -4.132 1.00 0.00 C ATOM 400 O SER A 29 4.103 -1.580 -4.588 1.00 0.00 O ATOM 401 CB SER A 29 1.909 -3.851 -4.038 1.00 0.00 C ATOM 402 OG SER A 29 3.229 -4.379 -3.948 1.00 0.00 O ATOM 0 H SER A 29 3.048 -2.584 -6.463 1.00 0.00 H new ATOM 0 HA SER A 29 0.903 -2.040 -4.547 1.00 0.00 H new ATOM 0 HB2 SER A 29 1.485 -3.763 -3.038 1.00 0.00 H new ATOM 0 HB3 SER A 29 1.278 -4.546 -4.592 1.00 0.00 H new ATOM 0 HG SER A 29 3.203 -5.252 -3.503 1.00 0.00 H new ATOM 408 N GLN A 30 2.560 -0.812 -3.124 1.00 0.00 N ATOM 409 CA GLN A 30 3.478 0.102 -2.465 1.00 0.00 C ATOM 410 C GLN A 30 2.946 0.482 -1.082 1.00 0.00 C ATOM 411 O GLN A 30 1.736 0.515 -0.866 1.00 0.00 O ATOM 412 CB GLN A 30 3.721 1.347 -3.321 1.00 0.00 C ATOM 413 CG GLN A 30 4.143 2.534 -2.454 1.00 0.00 C ATOM 414 CD GLN A 30 4.792 3.630 -3.302 1.00 0.00 C ATOM 415 OE1 GLN A 30 4.528 4.865 -2.885 1.00 0.00 O flip ATOM 416 NE2 GLN A 30 5.485 3.371 -4.272 1.00 0.00 N flip ATOM 0 H GLN A 30 1.612 -0.810 -2.748 1.00 0.00 H new ATOM 0 HA GLN A 30 4.435 -0.403 -2.338 1.00 0.00 H new ATOM 0 HB2 GLN A 30 4.494 1.139 -4.060 1.00 0.00 H new ATOM 0 HB3 GLN A 30 2.814 1.598 -3.870 1.00 0.00 H new ATOM 0 HG2 GLN A 30 3.273 2.938 -1.936 1.00 0.00 H new ATOM 0 HG3 GLN A 30 4.843 2.199 -1.689 1.00 0.00 H new ATOM 0 HE21 GLN A 30 5.648 2.400 -4.538 1.00 0.00 H new ATOM 0 HE22 GLN A 30 5.902 4.126 -4.817 1.00 0.00 H new ATOM 425 N TRP A 31 3.877 0.761 -0.181 1.00 0.00 N ATOM 426 CA TRP A 31 3.517 1.138 1.175 1.00 0.00 C ATOM 427 C TRP A 31 3.170 2.628 1.175 1.00 0.00 C ATOM 428 O TRP A 31 2.062 3.010 1.550 1.00 0.00 O ATOM 429 CB TRP A 31 4.636 0.785 2.157 1.00 0.00 C ATOM 430 CG TRP A 31 5.143 -0.653 2.033 1.00 0.00 C ATOM 431 CD1 TRP A 31 6.373 -1.069 1.700 1.00 0.00 C ATOM 432 CD2 TRP A 31 4.378 -1.857 2.255 1.00 0.00 C ATOM 433 NE1 TRP A 31 6.456 -2.446 1.691 1.00 0.00 N ATOM 434 CE2 TRP A 31 5.204 -2.940 2.039 1.00 0.00 C ATOM 435 CE3 TRP A 31 3.032 -2.024 2.625 1.00 0.00 C ATOM 436 CZ2 TRP A 31 4.778 -4.267 2.170 1.00 0.00 C ATOM 437 CZ3 TRP A 31 2.621 -3.356 2.751 1.00 0.00 C ATOM 438 CH2 TRP A 31 3.441 -4.458 2.538 1.00 0.00 C ATOM 0 H TRP A 31 4.880 0.733 -0.364 1.00 0.00 H new ATOM 0 HA TRP A 31 2.645 0.578 1.513 1.00 0.00 H new ATOM 0 HB2 TRP A 31 5.471 1.468 2.001 1.00 0.00 H new ATOM 0 HB3 TRP A 31 4.277 0.946 3.174 1.00 0.00 H new ATOM 0 HD1 TRP A 31 7.196 -0.409 1.468 1.00 0.00 H new ATOM 0 HE1 TRP A 31 7.284 -3.000 1.470 1.00 0.00 H new ATOM 0 HE3 TRP A 31 2.368 -1.190 2.798 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 5.445 -5.099 1.997 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 1.595 -3.540 3.033 1.00 0.00 H new ATOM 0 HH2 TRP A 31 3.048 -5.457 2.656 1.00 0.00 H new ATOM 449 N GLU A 32 4.136 3.428 0.750 1.00 0.00 N ATOM 450 CA GLU A 32 3.946 4.868 0.696 1.00 0.00 C ATOM 451 C GLU A 32 2.663 5.206 -0.068 1.00 0.00 C ATOM 452 O GLU A 32 2.095 4.349 -0.743 1.00 0.00 O ATOM 453 CB GLU A 32 5.157 5.558 0.065 1.00 0.00 C ATOM 454 CG GLU A 32 6.307 5.669 1.068 1.00 0.00 C ATOM 455 CD GLU A 32 7.619 6.016 0.360 1.00 0.00 C ATOM 456 OE1 GLU A 32 7.636 7.063 -0.323 1.00 0.00 O ATOM 457 OE2 GLU A 32 8.575 5.227 0.520 1.00 0.00 O ATOM 0 H GLU A 32 5.053 3.107 0.440 1.00 0.00 H new ATOM 0 HA GLU A 32 3.848 5.240 1.716 1.00 0.00 H new ATOM 0 HB2 GLU A 32 5.485 4.997 -0.810 1.00 0.00 H new ATOM 0 HB3 GLU A 32 4.874 6.552 -0.282 1.00 0.00 H new ATOM 0 HG2 GLU A 32 6.076 6.434 1.809 1.00 0.00 H new ATOM 0 HG3 GLU A 32 6.418 4.727 1.606 1.00 0.00 H new ATOM 464 N LYS A 33 2.245 6.456 0.065 1.00 0.00 N ATOM 465 CA LYS A 33 1.041 6.917 -0.604 1.00 0.00 C ATOM 466 C LYS A 33 1.415 7.523 -1.958 1.00 0.00 C ATOM 467 O LYS A 33 2.235 8.438 -2.028 1.00 0.00 O ATOM 468 CB LYS A 33 0.257 7.870 0.301 1.00 0.00 C ATOM 469 CG LYS A 33 -1.243 7.797 0.007 1.00 0.00 C ATOM 470 CD LYS A 33 -1.970 9.026 0.555 1.00 0.00 C ATOM 471 CE LYS A 33 -2.246 8.877 2.053 1.00 0.00 C ATOM 472 NZ LYS A 33 -2.878 10.104 2.588 1.00 0.00 N ATOM 0 H LYS A 33 2.719 7.164 0.626 1.00 0.00 H new ATOM 0 HA LYS A 33 0.372 6.080 -0.803 1.00 0.00 H new ATOM 0 HB2 LYS A 33 0.439 7.617 1.346 1.00 0.00 H new ATOM 0 HB3 LYS A 33 0.611 8.890 0.154 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -1.403 7.725 -1.069 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -1.661 6.894 0.453 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -1.368 9.917 0.379 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -2.910 9.166 0.021 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -2.898 8.020 2.225 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -1.314 8.680 2.583 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -3.059 9.986 3.605 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -2.243 10.914 2.441 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -3.777 10.275 2.094 1.00 0.00 H new ATOM 486 N PRO A 34 0.779 6.975 -3.028 1.00 0.00 N ATOM 487 CA PRO A 34 1.037 7.452 -4.376 1.00 0.00 C ATOM 488 C PRO A 34 0.358 8.801 -4.620 1.00 0.00 C ATOM 489 O PRO A 34 -0.853 8.931 -4.446 1.00 0.00 O ATOM 490 CB PRO A 34 0.518 6.352 -5.288 1.00 0.00 C ATOM 491 CG PRO A 34 -0.426 5.517 -4.438 1.00 0.00 C ATOM 492 CD PRO A 34 -0.198 5.891 -2.983 1.00 0.00 C ATOM 0 HA PRO A 34 2.095 7.639 -4.561 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -0.000 6.772 -6.150 1.00 0.00 H new ATOM 0 HB3 PRO A 34 1.337 5.745 -5.673 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -1.462 5.704 -4.722 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -0.240 4.454 -4.593 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -1.124 6.212 -2.507 1.00 0.00 H new ATOM 0 HD3 PRO A 34 0.177 5.043 -2.410 1.00 0.00 H new ATOM 500 N GLU A 35 1.167 9.771 -5.020 1.00 0.00 N ATOM 501 CA GLU A 35 0.659 11.105 -5.289 1.00 0.00 C ATOM 502 C GLU A 35 -0.626 11.027 -6.115 1.00 0.00 C ATOM 503 O GLU A 35 -0.577 10.838 -7.330 1.00 0.00 O ATOM 504 CB GLU A 35 1.713 11.961 -5.995 1.00 0.00 C ATOM 505 CG GLU A 35 1.867 13.319 -5.307 1.00 0.00 C ATOM 506 CD GLU A 35 3.068 14.084 -5.866 1.00 0.00 C ATOM 507 OE1 GLU A 35 3.037 14.380 -7.080 1.00 0.00 O ATOM 508 OE2 GLU A 35 3.991 14.355 -5.067 1.00 0.00 O ATOM 0 H GLU A 35 2.171 9.659 -5.164 1.00 0.00 H new ATOM 0 HA GLU A 35 0.428 11.583 -4.337 1.00 0.00 H new ATOM 0 HB2 GLU A 35 2.670 11.439 -5.995 1.00 0.00 H new ATOM 0 HB3 GLU A 35 1.429 12.107 -7.037 1.00 0.00 H new ATOM 0 HG2 GLU A 35 0.960 13.907 -5.447 1.00 0.00 H new ATOM 0 HG3 GLU A 35 1.991 13.175 -4.234 1.00 0.00 H new ATOM 515 N GLY A 36 -1.746 11.177 -5.424 1.00 0.00 N ATOM 516 CA GLY A 36 -3.043 11.126 -6.078 1.00 0.00 C ATOM 517 C GLY A 36 -4.083 10.451 -5.182 1.00 0.00 C ATOM 518 O GLY A 36 -5.245 10.855 -5.161 1.00 0.00 O ATOM 0 H GLY A 36 -1.783 11.334 -4.417 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -3.370 12.136 -6.324 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -2.959 10.581 -7.018 1.00 0.00 H new ATOM 522 N PHE A 37 -3.629 9.435 -4.463 1.00 0.00 N ATOM 523 CA PHE A 37 -4.506 8.701 -3.567 1.00 0.00 C ATOM 524 C PHE A 37 -5.254 9.652 -2.631 1.00 0.00 C ATOM 525 O PHE A 37 -4.908 10.828 -2.529 1.00 0.00 O ATOM 526 CB PHE A 37 -3.619 7.775 -2.732 1.00 0.00 C ATOM 527 CG PHE A 37 -4.356 6.570 -2.146 1.00 0.00 C ATOM 528 CD1 PHE A 37 -5.005 5.703 -2.969 1.00 0.00 C ATOM 529 CD2 PHE A 37 -4.362 6.364 -0.801 1.00 0.00 C ATOM 530 CE1 PHE A 37 -5.689 4.584 -2.424 1.00 0.00 C ATOM 531 CE2 PHE A 37 -5.046 5.245 -0.257 1.00 0.00 C ATOM 532 CZ PHE A 37 -5.695 4.379 -1.080 1.00 0.00 C ATOM 0 H PHE A 37 -2.665 9.103 -4.483 1.00 0.00 H new ATOM 0 HA PHE A 37 -5.246 8.145 -4.143 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -2.797 7.419 -3.353 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -3.177 8.349 -1.918 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -5.000 5.866 -4.037 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -3.846 7.052 -0.147 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -6.205 3.896 -3.077 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -5.051 5.082 0.811 1.00 0.00 H new ATOM 0 HZ PHE A 37 -6.215 3.528 -0.666 1.00 0.00 H new