USER MOD reduce.3.24.130724 H: found=0, std=0, add=235, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 236 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 13 GLN : amide:sc= -0.0419 K(o=-0.042,f=-1.2) USER MOD Single : A 14 SER OG : rot 26:sc= 0.362 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0.224 USER MOD Single : A 19 GLN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 30:sc= -0.207 USER MOD Single : A 26 ASN : amide:sc= -1.57! C(o=-1.6!,f=-13!) USER MOD Single : A 27 THR OG1 : rot 180:sc= -0.0281 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -0.149 K(o=-0.15,f=-0.95) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot -178:sc= 1.11 USER MOD ----------------------------------------------------------------- ATOM 66 N LEU A 8 2.478 -0.054 -4.738 1.00 0.00 N ATOM 67 CA LEU A 8 3.396 0.954 -4.221 1.00 0.00 C ATOM 68 C LEU A 8 4.602 0.302 -3.553 1.00 0.00 C ATOM 69 O LEU A 8 4.531 -0.817 -3.044 1.00 0.00 O ATOM 70 CB LEU A 8 2.676 1.864 -3.223 1.00 0.00 C ATOM 71 CG LEU A 8 1.241 2.249 -3.581 1.00 0.00 C ATOM 72 CD1 LEU A 8 0.644 3.143 -2.506 1.00 0.00 C ATOM 73 CD2 LEU A 8 1.196 2.940 -4.937 1.00 0.00 C ATOM 0 HA LEU A 8 3.749 1.553 -5.061 1.00 0.00 H new ATOM 0 HB2 LEU A 8 2.667 1.369 -2.252 1.00 0.00 H new ATOM 0 HB3 LEU A 8 3.259 2.778 -3.109 1.00 0.00 H new ATOM 0 HG LEU A 8 0.645 1.338 -3.640 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -0.378 3.407 -2.778 1.00 0.00 H new ATOM 0 HD12 LEU A 8 0.640 2.614 -1.553 1.00 0.00 H new ATOM 0 HD13 LEU A 8 1.241 4.050 -2.415 1.00 0.00 H new ATOM 0 HD21 LEU A 8 0.166 3.207 -5.175 1.00 0.00 H new ATOM 0 HD22 LEU A 8 1.807 3.842 -4.906 1.00 0.00 H new ATOM 0 HD23 LEU A 8 1.582 2.266 -5.702 1.00 0.00 H new ATOM 85 N PRO A 9 5.737 1.016 -3.551 1.00 0.00 N ATOM 86 CA PRO A 9 6.979 0.528 -2.946 1.00 0.00 C ATOM 87 C PRO A 9 6.899 0.468 -1.425 1.00 0.00 C ATOM 88 O PRO A 9 6.114 1.175 -0.792 1.00 0.00 O ATOM 89 CB PRO A 9 8.019 1.561 -3.387 1.00 0.00 C ATOM 90 CG PRO A 9 7.237 2.805 -3.631 1.00 0.00 C ATOM 91 CD PRO A 9 5.894 2.357 -4.139 1.00 0.00 C ATOM 0 HA PRO A 9 7.211 -0.490 -3.258 1.00 0.00 H new ATOM 0 HB2 PRO A 9 8.776 1.714 -2.618 1.00 0.00 H new ATOM 0 HB3 PRO A 9 8.541 1.238 -4.288 1.00 0.00 H new ATOM 0 HG2 PRO A 9 7.134 3.387 -2.715 1.00 0.00 H new ATOM 0 HG3 PRO A 9 7.737 3.443 -4.360 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.099 3.031 -3.821 1.00 0.00 H new ATOM 0 HD3 PRO A 9 5.867 2.324 -5.228 1.00 0.00 H new ATOM 99 N PRO A 10 7.731 -0.394 -0.821 1.00 0.00 N ATOM 100 CA PRO A 10 7.773 -0.565 0.635 1.00 0.00 C ATOM 101 C PRO A 10 8.360 0.650 1.344 1.00 0.00 C ATOM 102 O PRO A 10 9.573 0.749 1.527 1.00 0.00 O ATOM 103 CB PRO A 10 8.680 -1.783 0.822 1.00 0.00 C ATOM 104 CG PRO A 10 9.542 -1.805 -0.393 1.00 0.00 C ATOM 105 CD PRO A 10 8.693 -1.267 -1.512 1.00 0.00 C ATOM 0 HA PRO A 10 6.777 -0.688 1.060 1.00 0.00 H new ATOM 0 HB2 PRO A 10 9.277 -1.696 1.729 1.00 0.00 H new ATOM 0 HB3 PRO A 10 8.098 -2.700 0.911 1.00 0.00 H new ATOM 0 HG2 PRO A 10 10.433 -1.194 -0.251 1.00 0.00 H new ATOM 0 HG3 PRO A 10 9.882 -2.817 -0.613 1.00 0.00 H new ATOM 0 HD2 PRO A 10 9.289 -0.713 -2.238 1.00 0.00 H new ATOM 0 HD3 PRO A 10 8.191 -2.067 -2.056 1.00 0.00 H new ATOM 113 N GLY A 11 7.491 1.575 1.743 1.00 0.00 N ATOM 114 CA GLY A 11 7.943 2.771 2.429 1.00 0.00 C ATOM 115 C GLY A 11 6.940 3.904 2.340 1.00 0.00 C ATOM 116 O GLY A 11 6.915 4.788 3.196 1.00 0.00 O ATOM 0 H GLY A 11 6.482 1.517 1.603 1.00 0.00 H new ATOM 0 HA2 GLY A 11 8.130 2.536 3.477 1.00 0.00 H new ATOM 0 HA3 GLY A 11 8.892 3.095 2.001 1.00 0.00 H new ATOM 120 N TRP A 12 6.112 3.879 1.302 1.00 0.00 N ATOM 121 CA TRP A 12 5.103 4.913 1.104 1.00 0.00 C ATOM 122 C TRP A 12 3.812 4.562 1.837 1.00 0.00 C ATOM 123 O TRP A 12 3.381 3.409 1.833 1.00 0.00 O ATOM 124 CB TRP A 12 4.822 5.102 -0.387 1.00 0.00 C ATOM 125 CG TRP A 12 5.787 6.030 -1.061 1.00 0.00 C ATOM 126 CD1 TRP A 12 7.055 5.735 -1.474 1.00 0.00 C ATOM 127 CD2 TRP A 12 5.563 7.404 -1.396 1.00 0.00 C ATOM 128 NE1 TRP A 12 7.632 6.843 -2.047 1.00 0.00 N ATOM 129 CE2 TRP A 12 6.738 7.879 -2.012 1.00 0.00 C ATOM 130 CE3 TRP A 12 4.484 8.278 -1.238 1.00 0.00 C ATOM 131 CZ2 TRP A 12 6.861 9.189 -2.467 1.00 0.00 C ATOM 132 CZ3 TRP A 12 4.609 9.578 -1.690 1.00 0.00 C ATOM 133 CH2 TRP A 12 5.789 10.023 -2.299 1.00 0.00 C ATOM 0 H TRP A 12 6.119 3.154 0.584 1.00 0.00 H new ATOM 0 HA TRP A 12 5.490 5.846 1.514 1.00 0.00 H new ATOM 0 HB2 TRP A 12 4.857 4.131 -0.882 1.00 0.00 H new ATOM 0 HB3 TRP A 12 3.810 5.488 -0.513 1.00 0.00 H new ATOM 0 HD1 TRP A 12 7.534 4.773 -1.366 1.00 0.00 H new ATOM 0 HE1 TRP A 12 8.574 6.886 -2.436 1.00 0.00 H new ATOM 0 HE3 TRP A 12 3.569 7.944 -0.771 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 7.770 9.535 -2.936 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 3.782 10.263 -1.572 1.00 0.00 H new ATOM 0 HH2 TRP A 12 5.854 11.045 -2.643 1.00 0.00 H new ATOM 144 N GLN A 13 3.201 5.562 2.463 1.00 0.00 N ATOM 145 CA GLN A 13 1.960 5.357 3.199 1.00 0.00 C ATOM 146 C GLN A 13 0.765 5.881 2.409 1.00 0.00 C ATOM 147 O GLN A 13 0.867 6.883 1.702 1.00 0.00 O ATOM 148 CB GLN A 13 2.029 6.050 4.561 1.00 0.00 C ATOM 149 CG GLN A 13 3.144 5.528 5.453 1.00 0.00 C ATOM 150 CD GLN A 13 2.709 4.347 6.300 1.00 0.00 C ATOM 151 OE1 GLN A 13 1.651 3.761 6.071 1.00 0.00 O ATOM 152 NE2 GLN A 13 3.525 3.992 7.285 1.00 0.00 N ATOM 0 H GLN A 13 3.545 6.522 2.475 1.00 0.00 H new ATOM 0 HA GLN A 13 1.831 4.285 3.351 1.00 0.00 H new ATOM 0 HB2 GLN A 13 2.168 7.120 4.408 1.00 0.00 H new ATOM 0 HB3 GLN A 13 1.075 5.922 5.073 1.00 0.00 H new ATOM 0 HG2 GLN A 13 3.992 5.234 4.834 1.00 0.00 H new ATOM 0 HG3 GLN A 13 3.489 6.331 6.105 1.00 0.00 H new ATOM 0 HE21 GLN A 13 4.392 4.506 7.439 1.00 0.00 H new ATOM 0 HE22 GLN A 13 3.285 3.205 7.888 1.00 0.00 H new ATOM 161 N SER A 14 -0.367 5.196 2.534 1.00 0.00 N ATOM 162 CA SER A 14 -1.581 5.590 1.829 1.00 0.00 C ATOM 163 C SER A 14 -2.579 6.238 2.784 1.00 0.00 C ATOM 164 O SER A 14 -2.978 5.638 3.783 1.00 0.00 O ATOM 165 CB SER A 14 -2.220 4.376 1.152 1.00 0.00 C ATOM 166 OG SER A 14 -2.608 3.404 2.108 1.00 0.00 O ATOM 0 H SER A 14 -0.469 4.365 3.117 1.00 0.00 H new ATOM 0 HA SER A 14 -1.308 6.320 1.067 1.00 0.00 H new ATOM 0 HB2 SER A 14 -3.090 4.693 0.577 1.00 0.00 H new ATOM 0 HB3 SER A 14 -1.515 3.936 0.447 1.00 0.00 H new ATOM 0 HG SER A 14 -2.768 3.840 2.971 1.00 0.00 H new ATOM 172 N TYR A 15 -2.978 7.465 2.470 1.00 0.00 N ATOM 173 CA TYR A 15 -3.927 8.196 3.300 1.00 0.00 C ATOM 174 C TYR A 15 -5.125 8.661 2.478 1.00 0.00 C ATOM 175 O TYR A 15 -5.122 8.573 1.250 1.00 0.00 O ATOM 176 CB TYR A 15 -3.244 9.400 3.953 1.00 0.00 C ATOM 177 CG TYR A 15 -2.012 9.038 4.750 1.00 0.00 C ATOM 178 CD1 TYR A 15 -2.112 8.318 5.934 1.00 0.00 C ATOM 179 CD2 TYR A 15 -0.746 9.416 4.319 1.00 0.00 C ATOM 180 CE1 TYR A 15 -0.989 7.986 6.666 1.00 0.00 C ATOM 181 CE2 TYR A 15 0.383 9.087 5.044 1.00 0.00 C ATOM 182 CZ TYR A 15 0.257 8.372 6.217 1.00 0.00 C ATOM 183 OH TYR A 15 1.378 8.042 6.942 1.00 0.00 O ATOM 0 H TYR A 15 -2.659 7.975 1.646 1.00 0.00 H new ATOM 0 HA TYR A 15 -4.284 7.522 4.079 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -2.968 10.115 3.178 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -3.957 9.900 4.609 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -3.085 8.012 6.288 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -0.643 9.977 3.402 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -1.086 7.427 7.585 1.00 0.00 H new ATOM 0 HE2 TYR A 15 1.359 9.388 4.694 1.00 0.00 H new ATOM 0 HH TYR A 15 2.175 8.388 6.488 1.00 0.00 H new ATOM 193 N LEU A 16 -6.149 9.157 3.165 1.00 0.00 N ATOM 194 CA LEU A 16 -7.355 9.638 2.500 1.00 0.00 C ATOM 195 C LEU A 16 -7.572 11.123 2.773 1.00 0.00 C ATOM 196 O LEU A 16 -7.371 11.595 3.892 1.00 0.00 O ATOM 197 CB LEU A 16 -8.572 8.838 2.968 1.00 0.00 C ATOM 198 CG LEU A 16 -8.740 7.449 2.352 1.00 0.00 C ATOM 199 CD1 LEU A 16 -9.825 6.670 3.079 1.00 0.00 C ATOM 200 CD2 LEU A 16 -9.063 7.559 0.869 1.00 0.00 C ATOM 0 H LEU A 16 -6.168 9.236 4.182 1.00 0.00 H new ATOM 0 HA LEU A 16 -7.228 9.500 1.426 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -8.515 8.729 4.051 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -9.468 9.420 2.753 1.00 0.00 H new ATOM 0 HG LEU A 16 -7.799 6.909 2.460 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -9.930 5.684 2.626 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -9.553 6.560 4.129 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -10.771 7.207 3.004 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -9.179 6.561 0.447 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -9.990 8.118 0.739 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -8.252 8.077 0.357 1.00 0.00 H new ATOM 212 N SER A 17 -7.987 11.854 1.743 1.00 0.00 N ATOM 213 CA SER A 17 -8.231 13.286 1.871 1.00 0.00 C ATOM 214 C SER A 17 -9.417 13.555 2.792 1.00 0.00 C ATOM 215 O SER A 17 -10.269 12.695 3.016 1.00 0.00 O ATOM 216 CB SER A 17 -8.487 13.906 0.496 1.00 0.00 C ATOM 217 OG SER A 17 -9.869 13.901 0.184 1.00 0.00 O ATOM 0 H SER A 17 -8.161 11.478 0.811 1.00 0.00 H new ATOM 0 HA SER A 17 -7.343 13.743 2.308 1.00 0.00 H new ATOM 0 HB2 SER A 17 -8.111 14.929 0.479 1.00 0.00 H new ATOM 0 HB3 SER A 17 -7.937 13.352 -0.265 1.00 0.00 H new ATOM 0 HG SER A 17 -10.007 14.304 -0.699 1.00 0.00 H new ATOM 223 N PRO A 18 -9.475 14.778 3.339 1.00 0.00 N ATOM 224 CA PRO A 18 -10.552 15.190 4.244 1.00 0.00 C ATOM 225 C PRO A 18 -11.888 15.342 3.524 1.00 0.00 C ATOM 226 O PRO A 18 -12.852 15.857 4.089 1.00 0.00 O ATOM 227 CB PRO A 18 -10.072 16.545 4.772 1.00 0.00 C ATOM 228 CG PRO A 18 -9.158 17.061 3.715 1.00 0.00 C ATOM 229 CD PRO A 18 -8.494 15.853 3.116 1.00 0.00 C ATOM 0 HA PRO A 18 -10.733 14.452 5.025 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -10.908 17.224 4.938 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -9.554 16.438 5.725 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -9.711 17.618 2.958 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -8.420 17.743 4.136 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -8.286 15.993 2.055 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -7.542 15.636 3.601 1.00 0.00 H new ATOM 237 N GLN A 19 -11.936 14.890 2.275 1.00 0.00 N ATOM 238 CA GLN A 19 -13.155 14.977 1.479 1.00 0.00 C ATOM 239 C GLN A 19 -13.601 13.594 1.015 1.00 0.00 C ATOM 240 O GLN A 19 -14.764 13.390 0.669 1.00 0.00 O ATOM 241 CB GLN A 19 -12.935 15.887 0.269 1.00 0.00 C ATOM 242 CG GLN A 19 -14.173 16.059 -0.596 1.00 0.00 C ATOM 243 CD GLN A 19 -13.954 17.026 -1.743 1.00 0.00 C ATOM 244 OE1 GLN A 19 -12.951 17.738 -1.787 1.00 0.00 O ATOM 245 NE2 GLN A 19 -14.895 17.055 -2.680 1.00 0.00 N ATOM 0 H GLN A 19 -11.146 14.460 1.793 1.00 0.00 H new ATOM 0 HA GLN A 19 -13.939 15.401 2.106 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -12.606 16.866 0.616 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -12.130 15.478 -0.341 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -14.470 15.089 -0.995 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -14.997 16.415 0.022 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -15.710 16.447 -2.603 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -14.802 17.685 -3.477 1.00 0.00 H new ATOM 254 N GLY A 20 -12.668 12.647 1.010 1.00 0.00 N ATOM 255 CA GLY A 20 -12.985 11.296 0.586 1.00 0.00 C ATOM 256 C GLY A 20 -11.983 10.752 -0.413 1.00 0.00 C ATOM 257 O GLY A 20 -11.790 9.540 -0.511 1.00 0.00 O ATOM 0 H GLY A 20 -11.698 12.791 1.292 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -13.016 10.643 1.458 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -13.980 11.282 0.142 1.00 0.00 H new ATOM 261 N ARG A 21 -11.345 11.649 -1.158 1.00 0.00 N ATOM 262 CA ARG A 21 -10.361 11.251 -2.157 1.00 0.00 C ATOM 263 C ARG A 21 -9.218 10.470 -1.513 1.00 0.00 C ATOM 264 O ARG A 21 -9.065 10.469 -0.291 1.00 0.00 O ATOM 265 CB ARG A 21 -9.808 12.482 -2.878 1.00 0.00 C ATOM 266 CG ARG A 21 -9.393 12.211 -4.314 1.00 0.00 C ATOM 267 CD ARG A 21 -10.574 11.767 -5.162 1.00 0.00 C ATOM 268 NE ARG A 21 -10.288 11.858 -6.591 1.00 0.00 N ATOM 269 CZ ARG A 21 -11.090 11.376 -7.533 1.00 0.00 C ATOM 270 NH1 ARG A 21 -12.222 10.772 -7.200 1.00 0.00 N ATOM 271 NH2 ARG A 21 -10.760 11.497 -8.813 1.00 0.00 N ATOM 0 H ARG A 21 -11.492 12.656 -1.088 1.00 0.00 H new ATOM 0 HA ARG A 21 -10.857 10.606 -2.882 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -10.563 13.268 -2.869 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -8.948 12.860 -2.325 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -8.954 13.112 -4.743 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -8.622 11.441 -4.332 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -10.835 10.739 -4.910 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -11.441 12.383 -4.926 1.00 0.00 H new ATOM 0 HE ARG A 21 -9.425 12.317 -6.882 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -12.479 10.676 -6.218 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -12.836 10.403 -7.926 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -9.890 11.961 -9.074 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -11.377 11.126 -9.536 1.00 0.00 H new ATOM 285 N ARG A 22 -8.420 9.808 -2.343 1.00 0.00 N ATOM 286 CA ARG A 22 -7.293 9.022 -1.855 1.00 0.00 C ATOM 287 C ARG A 22 -5.985 9.504 -2.475 1.00 0.00 C ATOM 288 O ARG A 22 -5.873 9.630 -3.695 1.00 0.00 O ATOM 289 CB ARG A 22 -7.503 7.540 -2.170 1.00 0.00 C ATOM 290 CG ARG A 22 -6.295 6.673 -1.854 1.00 0.00 C ATOM 291 CD ARG A 22 -6.530 5.224 -2.251 1.00 0.00 C ATOM 292 NE ARG A 22 -6.616 5.059 -3.699 1.00 0.00 N ATOM 293 CZ ARG A 22 -7.195 4.018 -4.287 1.00 0.00 C ATOM 294 NH1 ARG A 22 -7.735 3.054 -3.555 1.00 0.00 N ATOM 295 NH2 ARG A 22 -7.233 3.940 -5.611 1.00 0.00 N ATOM 0 H ARG A 22 -8.533 9.800 -3.357 1.00 0.00 H new ATOM 0 HA ARG A 22 -7.233 9.152 -0.774 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -8.360 7.175 -1.604 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -7.750 7.433 -3.226 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -5.422 7.058 -2.380 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -6.075 6.728 -0.788 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -5.720 4.606 -1.864 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -7.451 4.867 -1.790 1.00 0.00 H new ATOM 0 HE ARG A 22 -6.209 5.783 -4.292 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -7.707 3.110 -2.537 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -8.179 2.256 -4.010 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -6.818 4.679 -6.178 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -7.678 3.141 -6.062 1.00 0.00 H new ATOM 309 N TYR A 23 -4.998 9.773 -1.628 1.00 0.00 N ATOM 310 CA TYR A 23 -3.698 10.244 -2.092 1.00 0.00 C ATOM 311 C TYR A 23 -2.570 9.625 -1.273 1.00 0.00 C ATOM 312 O TYR A 23 -2.803 9.047 -0.211 1.00 0.00 O ATOM 313 CB TYR A 23 -3.626 11.770 -2.008 1.00 0.00 C ATOM 314 CG TYR A 23 -3.682 12.302 -0.594 1.00 0.00 C ATOM 315 CD1 TYR A 23 -4.827 12.155 0.179 1.00 0.00 C ATOM 316 CD2 TYR A 23 -2.592 12.954 -0.032 1.00 0.00 C ATOM 317 CE1 TYR A 23 -4.883 12.640 1.472 1.00 0.00 C ATOM 318 CE2 TYR A 23 -2.638 13.441 1.259 1.00 0.00 C ATOM 319 CZ TYR A 23 -3.786 13.282 2.007 1.00 0.00 C ATOM 320 OH TYR A 23 -3.837 13.768 3.294 1.00 0.00 O ATOM 0 H TYR A 23 -5.073 9.673 -0.616 1.00 0.00 H new ATOM 0 HA TYR A 23 -3.578 9.937 -3.131 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -2.703 12.108 -2.478 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -4.450 12.196 -2.580 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -5.688 11.653 -0.238 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -1.692 13.082 -0.615 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -5.781 12.517 2.060 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -1.780 13.944 1.681 1.00 0.00 H new ATOM 0 HH TYR A 23 -2.982 14.191 3.518 1.00 0.00 H new ATOM 330 N TYR A 24 -1.346 9.751 -1.774 1.00 0.00 N ATOM 331 CA TYR A 24 -0.181 9.203 -1.091 1.00 0.00 C ATOM 332 C TYR A 24 0.731 10.319 -0.588 1.00 0.00 C ATOM 333 O TYR A 24 0.808 11.391 -1.188 1.00 0.00 O ATOM 334 CB TYR A 24 0.597 8.277 -2.028 1.00 0.00 C ATOM 335 CG TYR A 24 -0.267 7.240 -2.709 1.00 0.00 C ATOM 336 CD1 TYR A 24 -1.388 6.718 -2.076 1.00 0.00 C ATOM 337 CD2 TYR A 24 0.039 6.780 -3.984 1.00 0.00 C ATOM 338 CE1 TYR A 24 -2.181 5.769 -2.693 1.00 0.00 C ATOM 339 CE2 TYR A 24 -0.748 5.833 -4.609 1.00 0.00 C ATOM 340 CZ TYR A 24 -1.857 5.331 -3.960 1.00 0.00 C ATOM 341 OH TYR A 24 -2.642 4.386 -4.579 1.00 0.00 O ATOM 0 H TYR A 24 -1.135 10.228 -2.651 1.00 0.00 H new ATOM 0 HA TYR A 24 -0.531 8.630 -0.233 1.00 0.00 H new ATOM 0 HB2 TYR A 24 1.095 8.878 -2.788 1.00 0.00 H new ATOM 0 HB3 TYR A 24 1.377 7.771 -1.460 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -1.644 7.060 -1.084 1.00 0.00 H new ATOM 0 HD2 TYR A 24 0.907 7.170 -4.495 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -3.049 5.373 -2.186 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -0.497 5.487 -5.601 1.00 0.00 H new ATOM 0 HH TYR A 24 -3.567 4.474 -4.267 1.00 0.00 H new ATOM 351 N VAL A 25 1.420 10.057 0.518 1.00 0.00 N ATOM 352 CA VAL A 25 2.328 11.037 1.102 1.00 0.00 C ATOM 353 C VAL A 25 3.558 10.360 1.697 1.00 0.00 C ATOM 354 O VAL A 25 3.443 9.437 2.502 1.00 0.00 O ATOM 355 CB VAL A 25 1.631 11.865 2.198 1.00 0.00 C ATOM 356 CG1 VAL A 25 2.626 12.790 2.882 1.00 0.00 C ATOM 357 CG2 VAL A 25 0.471 12.656 1.611 1.00 0.00 C ATOM 0 H VAL A 25 1.367 9.175 1.027 1.00 0.00 H new ATOM 0 HA VAL A 25 2.637 11.702 0.296 1.00 0.00 H new ATOM 0 HB VAL A 25 1.232 11.182 2.948 1.00 0.00 H new ATOM 0 HG11 VAL A 25 2.116 13.367 3.653 1.00 0.00 H new ATOM 0 HG12 VAL A 25 3.420 12.198 3.337 1.00 0.00 H new ATOM 0 HG13 VAL A 25 3.057 13.469 2.146 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -0.010 13.235 2.399 1.00 0.00 H new ATOM 0 HG22 VAL A 25 0.844 13.331 0.841 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -0.253 11.969 1.172 1.00 0.00 H new ATOM 367 N ASN A 26 4.736 10.827 1.295 1.00 0.00 N ATOM 368 CA ASN A 26 5.989 10.267 1.789 1.00 0.00 C ATOM 369 C ASN A 26 6.353 10.860 3.146 1.00 0.00 C ATOM 370 O ASN A 26 6.059 12.023 3.428 1.00 0.00 O ATOM 371 CB ASN A 26 7.116 10.525 0.788 1.00 0.00 C ATOM 372 CG ASN A 26 8.398 9.806 1.162 1.00 0.00 C ATOM 373 OD1 ASN A 26 9.166 10.279 2.001 1.00 0.00 O ATOM 374 ND2 ASN A 26 8.635 8.657 0.540 1.00 0.00 N ATOM 0 H ASN A 26 4.849 11.591 0.629 1.00 0.00 H new ATOM 0 HA ASN A 26 5.856 9.192 1.907 1.00 0.00 H new ATOM 0 HB2 ASN A 26 6.798 10.203 -0.204 1.00 0.00 H new ATOM 0 HB3 ASN A 26 7.308 11.596 0.729 1.00 0.00 H new ATOM 0 HD21 ASN A 26 9.481 8.128 0.750 1.00 0.00 H new ATOM 0 HD22 ASN A 26 7.971 8.303 -0.148 1.00 0.00 H new ATOM 381 N THR A 27 6.994 10.053 3.986 1.00 0.00 N ATOM 382 CA THR A 27 7.398 10.497 5.314 1.00 0.00 C ATOM 383 C THR A 27 8.866 10.906 5.334 1.00 0.00 C ATOM 384 O THR A 27 9.236 11.904 5.954 1.00 0.00 O ATOM 385 CB THR A 27 7.169 9.397 6.368 1.00 0.00 C ATOM 386 OG1 THR A 27 8.003 8.268 6.087 1.00 0.00 O ATOM 387 CG2 THR A 27 5.711 8.965 6.390 1.00 0.00 C ATOM 0 H THR A 27 7.244 9.088 3.770 1.00 0.00 H new ATOM 0 HA THR A 27 6.780 11.360 5.560 1.00 0.00 H new ATOM 0 HB THR A 27 7.426 9.802 7.347 1.00 0.00 H new ATOM 0 HG1 THR A 27 7.853 7.574 6.762 1.00 0.00 H new ATOM 0 HG21 THR A 27 5.573 8.188 7.142 1.00 0.00 H new ATOM 0 HG22 THR A 27 5.082 9.821 6.633 1.00 0.00 H new ATOM 0 HG23 THR A 27 5.432 8.576 5.411 1.00 0.00 H new ATOM 395 N THR A 28 9.702 10.129 4.652 1.00 0.00 N ATOM 396 CA THR A 28 11.131 10.411 4.592 1.00 0.00 C ATOM 397 C THR A 28 11.396 11.781 3.980 1.00 0.00 C ATOM 398 O THR A 28 11.861 12.697 4.659 1.00 0.00 O ATOM 399 CB THR A 28 11.880 9.342 3.773 1.00 0.00 C ATOM 400 OG1 THR A 28 11.609 8.040 4.303 1.00 0.00 O ATOM 401 CG2 THR A 28 13.379 9.600 3.790 1.00 0.00 C ATOM 0 H THR A 28 9.414 9.299 4.133 1.00 0.00 H new ATOM 0 HA THR A 28 11.499 10.397 5.618 1.00 0.00 H new ATOM 0 HB THR A 28 11.530 9.394 2.742 1.00 0.00 H new ATOM 0 HG1 THR A 28 12.087 7.366 3.776 1.00 0.00 H new ATOM 0 HG21 THR A 28 13.887 8.833 3.205 1.00 0.00 H new ATOM 0 HG22 THR A 28 13.584 10.580 3.359 1.00 0.00 H new ATOM 0 HG23 THR A 28 13.741 9.572 4.818 1.00 0.00 H new ATOM 409 N THR A 29 11.096 11.918 2.692 1.00 0.00 N ATOM 410 CA THR A 29 11.303 13.177 1.988 1.00 0.00 C ATOM 411 C THR A 29 10.208 14.182 2.326 1.00 0.00 C ATOM 412 O THR A 29 10.391 15.389 2.173 1.00 0.00 O ATOM 413 CB THR A 29 11.340 12.968 0.462 1.00 0.00 C ATOM 414 OG1 THR A 29 11.877 14.131 -0.178 1.00 0.00 O ATOM 415 CG2 THR A 29 9.947 12.683 -0.079 1.00 0.00 C ATOM 0 H THR A 29 10.708 11.171 2.115 1.00 0.00 H new ATOM 0 HA THR A 29 12.266 13.569 2.317 1.00 0.00 H new ATOM 0 HB THR A 29 11.977 12.110 0.250 1.00 0.00 H new ATOM 0 HG1 THR A 29 11.899 13.990 -1.148 1.00 0.00 H new ATOM 0 HG21 THR A 29 9.998 12.539 -1.158 1.00 0.00 H new ATOM 0 HG22 THR A 29 9.552 11.781 0.389 1.00 0.00 H new ATOM 0 HG23 THR A 29 9.291 13.524 0.144 1.00 0.00 H new ATOM 423 N ASN A 30 9.068 13.676 2.786 1.00 0.00 N ATOM 424 CA ASN A 30 7.943 14.530 3.147 1.00 0.00 C ATOM 425 C ASN A 30 7.358 15.208 1.911 1.00 0.00 C ATOM 426 O ASN A 30 7.096 16.411 1.917 1.00 0.00 O ATOM 427 CB ASN A 30 8.382 15.586 4.162 1.00 0.00 C ATOM 428 CG ASN A 30 7.206 16.237 4.865 1.00 0.00 C ATOM 429 OD1 ASN A 30 6.205 15.583 5.159 1.00 0.00 O ATOM 430 ND2 ASN A 30 7.322 17.531 5.138 1.00 0.00 N ATOM 0 H ASN A 30 8.899 12.679 2.917 1.00 0.00 H new ATOM 0 HA ASN A 30 7.172 13.904 3.596 1.00 0.00 H new ATOM 0 HB2 ASN A 30 9.035 15.124 4.903 1.00 0.00 H new ATOM 0 HB3 ASN A 30 8.968 16.352 3.654 1.00 0.00 H new ATOM 0 HD21 ASN A 30 6.563 18.023 5.610 1.00 0.00 H new ATOM 0 HD22 ASN A 30 8.170 18.033 4.876 1.00 0.00 H new ATOM 437 N GLU A 31 7.154 14.427 0.855 1.00 0.00 N ATOM 438 CA GLU A 31 6.600 14.954 -0.387 1.00 0.00 C ATOM 439 C GLU A 31 5.150 14.513 -0.566 1.00 0.00 C ATOM 440 O GLU A 31 4.770 13.411 -0.169 1.00 0.00 O ATOM 441 CB GLU A 31 7.436 14.489 -1.582 1.00 0.00 C ATOM 442 CG GLU A 31 8.562 15.443 -1.944 1.00 0.00 C ATOM 443 CD GLU A 31 8.058 16.819 -2.335 1.00 0.00 C ATOM 444 OE1 GLU A 31 7.906 17.671 -1.435 1.00 0.00 O ATOM 445 OE2 GLU A 31 7.816 17.042 -3.539 1.00 0.00 O ATOM 0 H GLU A 31 7.364 13.429 0.834 1.00 0.00 H new ATOM 0 HA GLU A 31 6.628 16.042 -0.334 1.00 0.00 H new ATOM 0 HB2 GLU A 31 7.858 13.509 -1.360 1.00 0.00 H new ATOM 0 HB3 GLU A 31 6.783 14.366 -2.446 1.00 0.00 H new ATOM 0 HG2 GLU A 31 9.241 15.536 -1.096 1.00 0.00 H new ATOM 0 HG3 GLU A 31 9.138 15.023 -2.769 1.00 0.00 H new ATOM 452 N THR A 32 4.343 15.383 -1.166 1.00 0.00 N ATOM 453 CA THR A 32 2.935 15.086 -1.395 1.00 0.00 C ATOM 454 C THR A 32 2.687 14.688 -2.846 1.00 0.00 C ATOM 455 O THR A 32 3.166 15.343 -3.772 1.00 0.00 O ATOM 456 CB THR A 32 2.042 16.291 -1.046 1.00 0.00 C ATOM 457 OG1 THR A 32 2.497 16.902 0.167 1.00 0.00 O ATOM 458 CG2 THR A 32 0.591 15.863 -0.890 1.00 0.00 C ATOM 0 H THR A 32 4.641 16.299 -1.502 1.00 0.00 H new ATOM 0 HA THR A 32 2.678 14.252 -0.742 1.00 0.00 H new ATOM 0 HB THR A 32 2.106 17.011 -1.862 1.00 0.00 H new ATOM 0 HG1 THR A 32 1.925 17.669 0.382 1.00 0.00 H new ATOM 0 HG21 THR A 32 -0.020 16.731 -0.644 1.00 0.00 H new ATOM 0 HG22 THR A 32 0.239 15.424 -1.824 1.00 0.00 H new ATOM 0 HG23 THR A 32 0.513 15.126 -0.091 1.00 0.00 H new ATOM 466 N THR A 33 1.933 13.610 -3.038 1.00 0.00 N ATOM 467 CA THR A 33 1.621 13.124 -4.377 1.00 0.00 C ATOM 468 C THR A 33 0.155 12.724 -4.488 1.00 0.00 C ATOM 469 O THR A 33 -0.586 12.765 -3.506 1.00 0.00 O ATOM 470 CB THR A 33 2.501 11.918 -4.756 1.00 0.00 C ATOM 471 OG1 THR A 33 2.621 11.827 -6.180 1.00 0.00 O ATOM 472 CG2 THR A 33 1.914 10.626 -4.208 1.00 0.00 C ATOM 0 H THR A 33 1.527 13.057 -2.283 1.00 0.00 H new ATOM 0 HA THR A 33 1.824 13.943 -5.066 1.00 0.00 H new ATOM 0 HB THR A 33 3.488 12.065 -4.317 1.00 0.00 H new ATOM 0 HG1 THR A 33 3.161 11.043 -6.413 1.00 0.00 H new ATOM 0 HG21 THR A 33 2.553 9.788 -4.488 1.00 0.00 H new ATOM 0 HG22 THR A 33 1.852 10.687 -3.121 1.00 0.00 H new ATOM 0 HG23 THR A 33 0.916 10.476 -4.621 1.00 0.00 H new ATOM 480 N TRP A 34 -0.258 12.336 -5.690 1.00 0.00 N ATOM 481 CA TRP A 34 -1.637 11.927 -5.929 1.00 0.00 C ATOM 482 C TRP A 34 -1.703 10.474 -6.384 1.00 0.00 C ATOM 483 O TRP A 34 -1.364 10.156 -7.523 1.00 0.00 O ATOM 484 CB TRP A 34 -2.285 12.833 -6.978 1.00 0.00 C ATOM 485 CG TRP A 34 -2.650 14.187 -6.449 1.00 0.00 C ATOM 486 CD1 TRP A 34 -2.030 15.371 -6.731 1.00 0.00 C ATOM 487 CD2 TRP A 34 -3.717 14.496 -5.546 1.00 0.00 C ATOM 488 NE1 TRP A 34 -2.648 16.397 -6.057 1.00 0.00 N ATOM 489 CE2 TRP A 34 -3.687 15.887 -5.324 1.00 0.00 C ATOM 490 CE3 TRP A 34 -4.698 13.733 -4.906 1.00 0.00 C ATOM 491 CZ2 TRP A 34 -4.597 16.527 -4.489 1.00 0.00 C ATOM 492 CZ3 TRP A 34 -5.600 14.370 -4.076 1.00 0.00 C ATOM 493 CH2 TRP A 34 -5.546 15.756 -3.874 1.00 0.00 C ATOM 0 H TRP A 34 0.343 12.296 -6.514 1.00 0.00 H new ATOM 0 HA TRP A 34 -2.185 12.019 -4.991 1.00 0.00 H new ATOM 0 HB2 TRP A 34 -1.601 12.951 -7.818 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -3.182 12.347 -7.363 1.00 0.00 H new ATOM 0 HD1 TRP A 34 -1.180 15.484 -7.387 1.00 0.00 H new ATOM 0 HE1 TRP A 34 -2.377 17.380 -6.096 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -4.750 12.665 -5.058 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -4.556 17.595 -4.332 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -6.360 13.790 -3.574 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -6.267 16.225 -3.221 1.00 0.00 H new ATOM 504 N GLU A 35 -2.142 9.596 -5.487 1.00 0.00 N ATOM 505 CA GLU A 35 -2.251 8.176 -5.799 1.00 0.00 C ATOM 506 C GLU A 35 -1.080 7.717 -6.663 1.00 0.00 C ATOM 507 O GLU A 35 -1.257 6.953 -7.612 1.00 0.00 O ATOM 508 CB GLU A 35 -3.571 7.888 -6.516 1.00 0.00 C ATOM 509 CG GLU A 35 -4.075 6.469 -6.319 1.00 0.00 C ATOM 510 CD GLU A 35 -5.207 6.114 -7.263 1.00 0.00 C ATOM 511 OE1 GLU A 35 -5.987 7.021 -7.621 1.00 0.00 O ATOM 512 OE2 GLU A 35 -5.312 4.930 -7.645 1.00 0.00 O ATOM 0 H GLU A 35 -2.428 9.843 -4.539 1.00 0.00 H new ATOM 0 HA GLU A 35 -2.227 7.622 -4.861 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -4.328 8.586 -6.159 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -3.443 8.074 -7.582 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -3.251 5.771 -6.468 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -4.414 6.348 -5.290 1.00 0.00 H new ATOM 519 N ARG A 36 0.116 8.190 -6.327 1.00 0.00 N ATOM 520 CA ARG A 36 1.317 7.830 -7.072 1.00 0.00 C ATOM 521 C ARG A 36 2.573 8.260 -6.320 1.00 0.00 C ATOM 522 O ARG A 36 2.925 9.438 -6.274 1.00 0.00 O ATOM 523 CB ARG A 36 1.294 8.475 -8.459 1.00 0.00 C ATOM 524 CG ARG A 36 0.379 7.767 -9.445 1.00 0.00 C ATOM 525 CD ARG A 36 0.922 7.846 -10.864 1.00 0.00 C ATOM 526 NE ARG A 36 -0.147 7.848 -11.859 1.00 0.00 N ATOM 527 CZ ARG A 36 0.067 7.766 -13.168 1.00 0.00 C ATOM 528 NH1 ARG A 36 1.305 7.675 -13.636 1.00 0.00 N ATOM 529 NH2 ARG A 36 -0.957 7.775 -14.011 1.00 0.00 N ATOM 0 H ARG A 36 0.279 8.823 -5.544 1.00 0.00 H new ATOM 0 HA ARG A 36 1.334 6.746 -7.183 1.00 0.00 H new ATOM 0 HB2 ARG A 36 0.976 9.513 -8.362 1.00 0.00 H new ATOM 0 HB3 ARG A 36 2.307 8.488 -8.861 1.00 0.00 H new ATOM 0 HG2 ARG A 36 0.268 6.722 -9.154 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -0.614 8.216 -9.409 1.00 0.00 H new ATOM 0 HD2 ARG A 36 1.521 8.750 -10.973 1.00 0.00 H new ATOM 0 HD3 ARG A 36 1.585 7.000 -11.046 1.00 0.00 H new ATOM 0 HE ARG A 36 -1.111 7.916 -11.531 1.00 0.00 H new ATOM 0 HH11 ARG A 36 2.095 7.668 -12.991 1.00 0.00 H new ATOM 0 HH12 ARG A 36 1.467 7.612 -14.641 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -1.910 7.845 -13.655 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -0.791 7.712 -15.015 1.00 0.00 H new ATOM 543 N PRO A 37 3.265 7.282 -5.716 1.00 0.00 N ATOM 544 CA PRO A 37 4.492 7.535 -4.955 1.00 0.00 C ATOM 545 C PRO A 37 5.657 7.939 -5.852 1.00 0.00 C ATOM 546 O PRO A 37 5.474 8.216 -7.037 1.00 0.00 O ATOM 547 CB PRO A 37 4.776 6.189 -4.284 1.00 0.00 C ATOM 548 CG PRO A 37 4.121 5.181 -5.163 1.00 0.00 C ATOM 549 CD PRO A 37 2.902 5.855 -5.730 1.00 0.00 C ATOM 0 HA PRO A 37 4.374 8.361 -4.253 1.00 0.00 H new ATOM 0 HB2 PRO A 37 5.847 6.006 -4.202 1.00 0.00 H new ATOM 0 HB3 PRO A 37 4.369 6.157 -3.273 1.00 0.00 H new ATOM 0 HG2 PRO A 37 4.794 4.860 -5.958 1.00 0.00 H new ATOM 0 HG3 PRO A 37 3.847 4.290 -4.598 1.00 0.00 H new ATOM 0 HD2 PRO A 37 2.682 5.506 -6.739 1.00 0.00 H new ATOM 0 HD3 PRO A 37 2.017 5.659 -5.125 1.00 0.00 H new