USER MOD reduce.3.24.130724 H: found=0, std=0, add=205, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 203 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 1 ALA N :NH3+ -103:sc= 0.063 (180deg=0) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= -0.288 K(o=-0.29,f=-2.3!) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=-0.14) USER MOD Single : A 18 GLN : amide:sc= -0.0618 K(o=-0.062,f=-1.8!) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 GLN : amide:sc= -0.139 K(o=-0.14,f=-1.6!) USER MOD Single : A 23 THR OG1 : rot 42:sc= 0.0771 USER MOD Single : A 25 LYS NZ :NH3+ 157:sc= -0.0753 (180deg=-0.446) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 1.329 0.000 0.000 1.00 0.00 N ATOM 2 CA ALA A 1 2.093 -0.001 -1.241 1.00 71.14 C ATOM 3 C ALA A 1 1.449 -0.912 -2.281 1.00 51.55 C ATOM 4 O ALA A 1 0.690 -1.818 -1.941 1.00 70.51 O ATOM 5 CB ALA A 1 3.528 -0.431 -0.977 1.00 44.14 C ATOM 0 H1 ALA A 1 0.771 0.875 0.063 1.00 0.00 H new ATOM 0 H2 ALA A 1 0.689 -0.820 0.015 1.00 0.00 H new ATOM 0 H3 ALA A 1 1.981 -0.055 0.809 1.00 0.00 H new ATOM 0 HA ALA A 1 2.097 1.014 -1.637 1.00 71.14 H new ATOM 0 HB1 ALA A 1 4.087 -0.427 -1.913 1.00 44.14 H new ATOM 0 HB2 ALA A 1 3.992 0.261 -0.274 1.00 44.14 H new ATOM 0 HB3 ALA A 1 3.535 -1.436 -0.554 1.00 44.14 H new ATOM 11 N MET A 2 1.756 -0.663 -3.550 1.00 43.23 N ATOM 12 CA MET A 2 1.207 -1.461 -4.640 1.00 20.41 C ATOM 13 C MET A 2 2.307 -2.246 -5.347 1.00 24.30 C ATOM 14 O MET A 2 3.212 -1.664 -5.945 1.00 63.33 O ATOM 15 CB MET A 2 0.480 -0.563 -5.643 1.00 22.32 C ATOM 16 CG MET A 2 1.254 0.694 -6.004 1.00 52.25 C ATOM 17 SD MET A 2 0.678 1.447 -7.539 1.00 22.34 S ATOM 18 CE MET A 2 0.429 3.141 -7.012 1.00 65.44 C ATOM 0 H MET A 2 2.382 0.085 -3.849 1.00 43.23 H new ATOM 0 HA MET A 2 0.495 -2.169 -4.215 1.00 20.41 H new ATOM 0 HB2 MET A 2 0.283 -1.132 -6.552 1.00 22.32 H new ATOM 0 HB3 MET A 2 -0.487 -0.278 -5.229 1.00 22.32 H new ATOM 0 HG2 MET A 2 1.164 1.417 -5.193 1.00 52.25 H new ATOM 0 HG3 MET A 2 2.312 0.450 -6.098 1.00 52.25 H new ATOM 0 HE1 MET A 2 0.072 3.735 -7.853 1.00 65.44 H new ATOM 0 HE2 MET A 2 -0.308 3.168 -6.210 1.00 65.44 H new ATOM 0 HE3 MET A 2 1.372 3.552 -6.652 1.00 65.44 H new ATOM 28 N VAL A 3 2.224 -3.571 -5.274 1.00 11.12 N ATOM 29 CA VAL A 3 3.212 -4.435 -5.907 1.00 62.45 C ATOM 30 C VAL A 3 2.781 -4.822 -7.318 1.00 12.42 C ATOM 31 O VAL A 3 1.589 -4.865 -7.624 1.00 2.34 O ATOM 32 CB VAL A 3 3.447 -5.717 -5.085 1.00 53.43 C ATOM 33 CG1 VAL A 3 3.928 -5.372 -3.684 1.00 40.53 C ATOM 34 CG2 VAL A 3 2.178 -6.554 -5.031 1.00 11.01 C ATOM 0 H VAL A 3 1.482 -4.069 -4.782 1.00 11.12 H new ATOM 0 HA VAL A 3 4.142 -3.868 -5.956 1.00 62.45 H new ATOM 0 HB VAL A 3 4.223 -6.305 -5.575 1.00 53.43 H new ATOM 0 HG11 VAL A 3 4.089 -6.290 -3.118 1.00 40.53 H new ATOM 0 HG12 VAL A 3 4.863 -4.816 -3.747 1.00 40.53 H new ATOM 0 HG13 VAL A 3 3.177 -4.763 -3.181 1.00 40.53 H new ATOM 0 HG21 VAL A 3 2.361 -7.456 -4.447 1.00 11.01 H new ATOM 0 HG22 VAL A 3 1.380 -5.976 -4.565 1.00 11.01 H new ATOM 0 HG23 VAL A 3 1.882 -6.831 -6.043 1.00 11.01 H new ATOM 44 N SER A 4 3.758 -5.102 -8.174 1.00 22.33 N ATOM 45 CA SER A 4 3.480 -5.482 -9.554 1.00 21.12 C ATOM 46 C SER A 4 4.157 -6.805 -9.900 1.00 51.12 C ATOM 47 O SER A 4 4.879 -6.903 -10.892 1.00 30.34 O ATOM 48 CB SER A 4 3.954 -4.388 -10.512 1.00 2.52 C ATOM 49 OG SER A 4 5.136 -3.768 -10.034 1.00 14.14 O ATOM 0 H SER A 4 4.749 -5.073 -7.936 1.00 22.33 H new ATOM 0 HA SER A 4 2.402 -5.606 -9.661 1.00 21.12 H new ATOM 0 HB2 SER A 4 4.138 -4.817 -11.497 1.00 2.52 H new ATOM 0 HB3 SER A 4 3.170 -3.640 -10.631 1.00 2.52 H new ATOM 0 HG SER A 4 5.419 -3.074 -10.665 1.00 14.14 H new ATOM 55 N GLU A 5 3.917 -7.819 -9.075 1.00 21.12 N ATOM 56 CA GLU A 5 4.504 -9.136 -9.293 1.00 41.11 C ATOM 57 C GLU A 5 3.920 -9.792 -10.541 1.00 44.43 C ATOM 58 O GLU A 5 4.614 -10.511 -11.261 1.00 3.34 O ATOM 59 CB GLU A 5 4.269 -10.032 -8.075 1.00 75.04 C ATOM 60 CG GLU A 5 2.800 -10.223 -7.735 1.00 60.45 C ATOM 61 CD GLU A 5 2.590 -10.739 -6.325 1.00 61.10 C ATOM 62 OE1 GLU A 5 3.577 -10.795 -5.562 1.00 30.24 O ATOM 63 OE2 GLU A 5 1.440 -11.087 -5.985 1.00 1.32 O ATOM 0 H GLU A 5 3.321 -7.754 -8.250 1.00 21.12 H new ATOM 0 HA GLU A 5 5.577 -9.008 -9.439 1.00 41.11 H new ATOM 0 HB2 GLU A 5 4.721 -11.007 -8.259 1.00 75.04 H new ATOM 0 HB3 GLU A 5 4.780 -9.602 -7.214 1.00 75.04 H new ATOM 0 HG2 GLU A 5 2.277 -9.274 -7.852 1.00 60.45 H new ATOM 0 HG3 GLU A 5 2.355 -10.921 -8.444 1.00 60.45 H new ATOM 70 N PHE A 6 2.640 -9.539 -10.792 1.00 1.34 N ATOM 71 CA PHE A 6 1.961 -10.105 -11.952 1.00 5.05 C ATOM 72 C PHE A 6 2.198 -9.248 -13.192 1.00 32.21 C ATOM 73 O PHE A 6 2.247 -9.758 -14.312 1.00 41.33 O ATOM 74 CB PHE A 6 0.460 -10.228 -11.681 1.00 45.32 C ATOM 75 CG PHE A 6 -0.229 -8.904 -11.514 1.00 2.21 C ATOM 76 CD1 PHE A 6 -0.763 -8.243 -12.608 1.00 54.11 C ATOM 77 CD2 PHE A 6 -0.342 -8.320 -10.262 1.00 44.24 C ATOM 78 CE1 PHE A 6 -1.399 -7.025 -12.458 1.00 4.44 C ATOM 79 CE2 PHE A 6 -0.976 -7.102 -10.106 1.00 11.02 C ATOM 80 CZ PHE A 6 -1.504 -6.453 -11.205 1.00 11.02 C ATOM 0 H PHE A 6 2.052 -8.945 -10.207 1.00 1.34 H new ATOM 0 HA PHE A 6 2.372 -11.098 -12.135 1.00 5.05 H new ATOM 0 HB2 PHE A 6 -0.006 -10.770 -12.504 1.00 45.32 H new ATOM 0 HB3 PHE A 6 0.309 -10.823 -10.781 1.00 45.32 H new ATOM 0 HD1 PHE A 6 -0.681 -8.685 -13.590 1.00 54.11 H new ATOM 0 HD2 PHE A 6 0.070 -8.822 -9.399 1.00 44.24 H new ATOM 0 HE1 PHE A 6 -1.813 -6.521 -13.319 1.00 4.44 H new ATOM 0 HE2 PHE A 6 -1.059 -6.658 -9.125 1.00 11.02 H new ATOM 0 HZ PHE A 6 -1.998 -5.500 -11.085 1.00 11.02 H new ATOM 90 N LEU A 7 2.343 -7.944 -12.984 1.00 31.32 N ATOM 91 CA LEU A 7 2.574 -7.015 -14.084 1.00 53.13 C ATOM 92 C LEU A 7 4.037 -7.033 -14.515 1.00 32.40 C ATOM 93 O LEU A 7 4.362 -6.722 -15.661 1.00 3.23 O ATOM 94 CB LEU A 7 2.169 -5.598 -13.675 1.00 13.24 C ATOM 95 CG LEU A 7 2.056 -4.578 -14.808 1.00 45.31 C ATOM 96 CD1 LEU A 7 3.433 -4.068 -15.205 1.00 50.45 C ATOM 97 CD2 LEU A 7 1.345 -5.188 -16.007 1.00 24.41 C ATOM 0 H LEU A 7 2.305 -7.506 -12.064 1.00 31.32 H new ATOM 0 HA LEU A 7 1.962 -7.332 -14.928 1.00 53.13 H new ATOM 0 HB2 LEU A 7 1.208 -5.650 -13.163 1.00 13.24 H new ATOM 0 HB3 LEU A 7 2.896 -5.229 -12.952 1.00 13.24 H new ATOM 0 HG LEU A 7 1.466 -3.733 -14.453 1.00 45.31 H new ATOM 0 HD11 LEU A 7 3.333 -3.343 -16.013 1.00 50.45 H new ATOM 0 HD12 LEU A 7 3.906 -3.592 -14.346 1.00 50.45 H new ATOM 0 HD13 LEU A 7 4.047 -4.903 -15.541 1.00 50.45 H new ATOM 0 HD21 LEU A 7 1.274 -4.447 -16.803 1.00 24.41 H new ATOM 0 HD22 LEU A 7 1.908 -6.051 -16.363 1.00 24.41 H new ATOM 0 HD23 LEU A 7 0.344 -5.503 -15.714 1.00 24.41 H new ATOM 109 N LYS A 8 4.916 -7.403 -13.590 1.00 11.24 N ATOM 110 CA LYS A 8 6.345 -7.466 -13.873 1.00 33.21 C ATOM 111 C LYS A 8 6.668 -8.652 -14.777 1.00 1.43 C ATOM 112 O LYS A 8 7.816 -8.842 -15.178 1.00 52.21 O ATOM 113 CB LYS A 8 7.140 -7.573 -12.570 1.00 32.24 C ATOM 114 CG LYS A 8 7.486 -6.228 -11.956 1.00 14.50 C ATOM 115 CD LYS A 8 8.680 -5.590 -12.646 1.00 20.40 C ATOM 116 CE LYS A 8 9.988 -6.215 -12.186 1.00 22.12 C ATOM 117 NZ LYS A 8 10.543 -5.522 -10.990 1.00 63.41 N ATOM 0 H LYS A 8 4.664 -7.664 -12.637 1.00 11.24 H new ATOM 0 HA LYS A 8 6.629 -6.549 -14.390 1.00 33.21 H new ATOM 0 HB2 LYS A 8 6.564 -8.154 -11.850 1.00 32.24 H new ATOM 0 HB3 LYS A 8 8.061 -8.124 -12.761 1.00 32.24 H new ATOM 0 HG2 LYS A 8 6.626 -5.563 -12.027 1.00 14.50 H new ATOM 0 HG3 LYS A 8 7.703 -6.356 -10.896 1.00 14.50 H new ATOM 0 HD2 LYS A 8 8.581 -5.703 -13.726 1.00 20.40 H new ATOM 0 HD3 LYS A 8 8.693 -4.520 -12.438 1.00 20.40 H new ATOM 0 HE2 LYS A 8 9.826 -7.267 -11.953 1.00 22.12 H new ATOM 0 HE3 LYS A 8 10.714 -6.176 -12.998 1.00 22.12 H new ATOM 0 HZ1 LYS A 8 11.434 -5.977 -10.707 1.00 63.41 H new ATOM 0 HZ2 LYS A 8 10.722 -4.523 -11.219 1.00 63.41 H new ATOM 0 HZ3 LYS A 8 9.861 -5.581 -10.207 1.00 63.41 H new ATOM 131 N GLN A 9 5.649 -9.444 -15.093 1.00 40.15 N ATOM 132 CA GLN A 9 5.826 -10.610 -15.951 1.00 3.12 C ATOM 133 C GLN A 9 4.733 -10.677 -17.012 1.00 14.14 C ATOM 134 O GLN A 9 4.960 -11.157 -18.122 1.00 32.24 O ATOM 135 CB GLN A 9 5.821 -11.890 -15.114 1.00 34.23 C ATOM 136 CG GLN A 9 4.431 -12.325 -14.677 1.00 21.13 C ATOM 137 CD GLN A 9 4.440 -13.066 -13.354 1.00 4.41 C ATOM 138 OE1 GLN A 9 5.272 -12.799 -12.486 1.00 11.22 O ATOM 139 NE2 GLN A 9 3.513 -14.002 -13.193 1.00 21.40 N ATOM 0 H GLN A 9 4.693 -9.300 -14.768 1.00 40.15 H new ATOM 0 HA GLN A 9 6.789 -10.517 -16.454 1.00 3.12 H new ATOM 0 HB2 GLN A 9 6.280 -12.693 -15.691 1.00 34.23 H new ATOM 0 HB3 GLN A 9 6.440 -11.739 -14.230 1.00 34.23 H new ATOM 0 HG2 GLN A 9 3.790 -11.448 -14.593 1.00 21.13 H new ATOM 0 HG3 GLN A 9 3.997 -12.965 -15.445 1.00 21.13 H new ATOM 0 HE21 GLN A 9 2.843 -14.190 -13.939 1.00 21.40 H new ATOM 0 HE22 GLN A 9 3.470 -14.533 -12.323 1.00 21.40 H new ATOM 148 N ALA A 10 3.545 -10.193 -16.662 1.00 5.51 N ATOM 149 CA ALA A 10 2.417 -10.196 -17.585 1.00 21.14 C ATOM 150 C ALA A 10 2.839 -9.718 -18.970 1.00 22.31 C ATOM 151 O ALA A 10 2.347 -10.213 -19.984 1.00 13.11 O ATOM 152 CB ALA A 10 1.291 -9.327 -17.045 1.00 2.33 C ATOM 0 H ALA A 10 3.339 -9.794 -15.746 1.00 5.51 H new ATOM 0 HA ALA A 10 2.058 -11.221 -17.677 1.00 21.14 H new ATOM 0 HB1 ALA A 10 0.455 -9.338 -17.744 1.00 2.33 H new ATOM 0 HB2 ALA A 10 0.963 -9.715 -16.081 1.00 2.33 H new ATOM 0 HB3 ALA A 10 1.647 -8.304 -16.922 1.00 2.33 H new ATOM 158 N TRP A 11 3.752 -8.755 -19.005 1.00 41.51 N ATOM 159 CA TRP A 11 4.240 -8.210 -20.267 1.00 54.42 C ATOM 160 C TRP A 11 5.553 -8.868 -20.673 1.00 64.12 C ATOM 161 O TRP A 11 5.886 -8.935 -21.857 1.00 11.52 O ATOM 162 CB TRP A 11 4.427 -6.696 -20.154 1.00 41.21 C ATOM 163 CG TRP A 11 3.146 -5.954 -19.921 1.00 34.34 C ATOM 164 CD1 TRP A 11 2.897 -5.037 -18.940 1.00 53.22 C ATOM 165 CD2 TRP A 11 1.938 -6.069 -20.681 1.00 61.52 C ATOM 166 NE1 TRP A 11 1.607 -4.575 -19.045 1.00 51.45 N ATOM 167 CE2 TRP A 11 0.998 -5.192 -20.106 1.00 2.10 C ATOM 168 CE3 TRP A 11 1.560 -6.827 -21.793 1.00 51.31 C ATOM 169 CZ2 TRP A 11 -0.294 -5.054 -20.606 1.00 1.12 C ATOM 170 CZ3 TRP A 11 0.277 -6.689 -22.288 1.00 10.23 C ATOM 171 CH2 TRP A 11 -0.637 -5.808 -21.695 1.00 52.41 C ATOM 0 H TRP A 11 4.170 -8.335 -18.175 1.00 41.51 H new ATOM 0 HA TRP A 11 3.497 -8.421 -21.036 1.00 54.42 H new ATOM 0 HB2 TRP A 11 5.116 -6.482 -19.337 1.00 41.21 H new ATOM 0 HB3 TRP A 11 4.892 -6.326 -21.068 1.00 41.21 H new ATOM 0 HD1 TRP A 11 3.609 -4.721 -18.192 1.00 53.22 H new ATOM 0 HE1 TRP A 11 1.173 -3.885 -18.432 1.00 51.45 H new ATOM 0 HE3 TRP A 11 2.258 -7.508 -22.257 1.00 51.31 H new ATOM 0 HZ2 TRP A 11 -1.000 -4.376 -20.150 1.00 1.12 H new ATOM 0 HZ3 TRP A 11 -0.026 -7.270 -23.146 1.00 10.23 H new ATOM 0 HH2 TRP A 11 -1.632 -5.722 -22.106 1.00 52.41 H new ATOM 182 N PHE A 12 6.297 -9.354 -19.685 1.00 20.02 N ATOM 183 CA PHE A 12 7.576 -10.007 -19.940 1.00 74.10 C ATOM 184 C PHE A 12 7.504 -11.494 -19.603 1.00 51.42 C ATOM 185 O PHE A 12 7.416 -11.872 -18.435 1.00 21.42 O ATOM 186 CB PHE A 12 8.685 -9.341 -19.124 1.00 12.55 C ATOM 187 CG PHE A 12 8.407 -7.901 -18.798 1.00 13.13 C ATOM 188 CD1 PHE A 12 7.529 -7.564 -17.780 1.00 75.24 C ATOM 189 CD2 PHE A 12 9.023 -6.884 -19.509 1.00 63.33 C ATOM 190 CE1 PHE A 12 7.271 -6.240 -17.478 1.00 33.32 C ATOM 191 CE2 PHE A 12 8.770 -5.559 -19.211 1.00 13.10 C ATOM 192 CZ PHE A 12 7.891 -5.236 -18.195 1.00 25.42 C ATOM 0 H PHE A 12 6.036 -9.308 -18.700 1.00 20.02 H new ATOM 0 HA PHE A 12 7.803 -9.903 -21.001 1.00 74.10 H new ATOM 0 HB2 PHE A 12 8.825 -9.895 -18.196 1.00 12.55 H new ATOM 0 HB3 PHE A 12 9.622 -9.406 -19.678 1.00 12.55 H new ATOM 0 HD1 PHE A 12 7.041 -8.345 -17.216 1.00 75.24 H new ATOM 0 HD2 PHE A 12 9.709 -7.130 -20.306 1.00 63.33 H new ATOM 0 HE1 PHE A 12 6.585 -5.991 -16.682 1.00 33.32 H new ATOM 0 HE2 PHE A 12 9.259 -4.776 -19.772 1.00 13.10 H new ATOM 0 HZ PHE A 12 7.689 -4.201 -17.962 1.00 25.42 H new ATOM 202 N ILE A 13 7.541 -12.330 -20.635 1.00 24.23 N ATOM 203 CA ILE A 13 7.481 -13.775 -20.449 1.00 3.33 C ATOM 204 C ILE A 13 8.553 -14.480 -21.273 1.00 33.20 C ATOM 205 O ILE A 13 8.483 -14.513 -22.501 1.00 40.10 O ATOM 206 CB ILE A 13 6.100 -14.335 -20.836 1.00 31.14 C ATOM 207 CG1 ILE A 13 5.287 -13.277 -21.585 1.00 5.35 C ATOM 208 CG2 ILE A 13 5.353 -14.805 -19.596 1.00 71.14 C ATOM 209 CD1 ILE A 13 3.929 -13.765 -22.036 1.00 32.33 C ATOM 0 H ILE A 13 7.612 -12.032 -21.608 1.00 24.23 H new ATOM 0 HA ILE A 13 7.657 -13.965 -19.390 1.00 3.33 H new ATOM 0 HB ILE A 13 6.243 -15.190 -21.497 1.00 31.14 H new ATOM 0 HG12 ILE A 13 5.156 -12.408 -20.940 1.00 5.35 H new ATOM 0 HG13 ILE A 13 5.852 -12.946 -22.456 1.00 5.35 H new ATOM 0 HG21 ILE A 13 4.379 -15.198 -19.886 1.00 71.14 H new ATOM 0 HG22 ILE A 13 5.927 -15.587 -19.100 1.00 71.14 H new ATOM 0 HG23 ILE A 13 5.217 -13.966 -18.913 1.00 71.14 H new ATOM 0 HD11 ILE A 13 3.409 -12.962 -22.559 1.00 32.33 H new ATOM 0 HD12 ILE A 13 4.052 -14.615 -22.707 1.00 32.33 H new ATOM 0 HD13 ILE A 13 3.345 -14.069 -21.168 1.00 32.33 H new ATOM 221 N GLU A 14 9.542 -15.045 -20.588 1.00 62.21 N ATOM 222 CA GLU A 14 10.628 -15.751 -21.258 1.00 30.41 C ATOM 223 C GLU A 14 10.307 -17.237 -21.396 1.00 41.11 C ATOM 224 O GLU A 14 9.781 -17.858 -20.473 1.00 45.52 O ATOM 225 CB GLU A 14 11.936 -15.571 -20.486 1.00 5.24 C ATOM 226 CG GLU A 14 12.426 -14.133 -20.445 1.00 14.24 C ATOM 227 CD GLU A 14 13.622 -13.949 -19.531 1.00 71.31 C ATOM 228 OE1 GLU A 14 14.515 -14.822 -19.542 1.00 45.24 O ATOM 229 OE2 GLU A 14 13.665 -12.934 -18.805 1.00 73.33 O ATOM 0 H GLU A 14 9.614 -15.028 -19.571 1.00 62.21 H new ATOM 0 HA GLU A 14 10.742 -15.327 -22.256 1.00 30.41 H new ATOM 0 HB2 GLU A 14 11.798 -15.928 -19.465 1.00 5.24 H new ATOM 0 HB3 GLU A 14 12.705 -16.195 -20.941 1.00 5.24 H new ATOM 0 HG2 GLU A 14 12.692 -13.815 -21.453 1.00 14.24 H new ATOM 0 HG3 GLU A 14 11.615 -13.486 -20.110 1.00 14.24 H new ATOM 236 N ASN A 15 10.627 -17.800 -22.557 1.00 3.12 N ATOM 237 CA ASN A 15 10.372 -19.212 -22.817 1.00 44.04 C ATOM 238 C ASN A 15 10.980 -20.085 -21.724 1.00 21.31 C ATOM 239 O ASN A 15 10.409 -21.107 -21.343 1.00 51.52 O ATOM 240 CB ASN A 15 10.942 -19.611 -24.180 1.00 60.41 C ATOM 241 CG ASN A 15 10.172 -18.995 -25.332 1.00 32.21 C ATOM 242 OD1 ASN A 15 10.390 -17.838 -25.690 1.00 55.40 O ATOM 243 ND2 ASN A 15 9.265 -19.768 -25.918 1.00 30.31 N ATOM 0 H ASN A 15 11.063 -17.300 -23.332 1.00 3.12 H new ATOM 0 HA ASN A 15 9.293 -19.366 -22.822 1.00 44.04 H new ATOM 0 HB2 ASN A 15 11.986 -19.303 -24.238 1.00 60.41 H new ATOM 0 HB3 ASN A 15 10.924 -20.697 -24.274 1.00 60.41 H new ATOM 0 HD21 ASN A 15 8.716 -19.408 -26.698 1.00 30.31 H new ATOM 0 HD22 ASN A 15 9.118 -20.722 -25.588 1.00 30.31 H new ATOM 250 N GLU A 16 12.141 -19.675 -21.223 1.00 42.12 N ATOM 251 CA GLU A 16 12.826 -20.420 -20.174 1.00 31.44 C ATOM 252 C GLU A 16 11.971 -20.492 -18.911 1.00 64.33 C ATOM 253 O GLU A 16 11.913 -21.527 -18.248 1.00 11.22 O ATOM 254 CB GLU A 16 14.174 -19.772 -19.854 1.00 24.15 C ATOM 255 CG GLU A 16 15.243 -20.041 -20.900 1.00 54.21 C ATOM 256 CD GLU A 16 16.014 -21.318 -20.631 1.00 63.24 C ATOM 257 OE1 GLU A 16 17.193 -21.225 -20.230 1.00 4.10 O ATOM 258 OE2 GLU A 16 15.440 -22.410 -20.822 1.00 61.34 O ATOM 0 H GLU A 16 12.627 -18.831 -21.527 1.00 42.12 H new ATOM 0 HA GLU A 16 12.996 -21.434 -20.536 1.00 31.44 H new ATOM 0 HB2 GLU A 16 14.036 -18.695 -19.757 1.00 24.15 H new ATOM 0 HB3 GLU A 16 14.523 -20.137 -18.888 1.00 24.15 H new ATOM 0 HG2 GLU A 16 14.777 -20.103 -21.883 1.00 54.21 H new ATOM 0 HG3 GLU A 16 15.937 -19.201 -20.929 1.00 54.21 H new ATOM 265 N GLU A 17 11.311 -19.385 -18.587 1.00 1.02 N ATOM 266 CA GLU A 17 10.461 -19.322 -17.404 1.00 21.33 C ATOM 267 C GLU A 17 8.986 -19.308 -17.794 1.00 31.03 C ATOM 268 O GLU A 17 8.169 -18.653 -17.147 1.00 3.03 O ATOM 269 CB GLU A 17 10.793 -18.079 -16.575 1.00 70.33 C ATOM 270 CG GLU A 17 12.031 -18.238 -15.708 1.00 73.24 C ATOM 271 CD GLU A 17 12.086 -17.227 -14.580 1.00 2.02 C ATOM 272 OE1 GLU A 17 12.893 -16.278 -14.674 1.00 32.04 O ATOM 273 OE2 GLU A 17 11.324 -17.384 -13.603 1.00 60.34 O ATOM 0 H GLU A 17 11.348 -18.520 -19.127 1.00 1.02 H new ATOM 0 HA GLU A 17 10.652 -20.211 -16.804 1.00 21.33 H new ATOM 0 HB2 GLU A 17 10.936 -17.232 -17.247 1.00 70.33 H new ATOM 0 HB3 GLU A 17 9.942 -17.840 -15.938 1.00 70.33 H new ATOM 0 HG2 GLU A 17 12.051 -19.245 -15.290 1.00 73.24 H new ATOM 0 HG3 GLU A 17 12.921 -18.133 -16.329 1.00 73.24 H new ATOM 280 N GLN A 18 8.654 -20.035 -18.856 1.00 13.32 N ATOM 281 CA GLN A 18 7.278 -20.105 -19.333 1.00 14.51 C ATOM 282 C GLN A 18 6.560 -21.317 -18.749 1.00 70.24 C ATOM 283 O GLN A 18 7.189 -22.204 -18.173 1.00 1.30 O ATOM 284 CB GLN A 18 7.248 -20.166 -20.861 1.00 52.00 C ATOM 285 CG GLN A 18 6.562 -18.972 -21.505 1.00 4.42 C ATOM 286 CD GLN A 18 6.007 -19.288 -22.880 1.00 24.25 C ATOM 287 OE1 GLN A 18 6.132 -20.412 -23.368 1.00 54.41 O ATOM 288 NE2 GLN A 18 5.390 -18.297 -23.512 1.00 4.11 N ATOM 0 H GLN A 18 9.318 -20.583 -19.402 1.00 13.32 H new ATOM 0 HA GLN A 18 6.759 -19.205 -19.002 1.00 14.51 H new ATOM 0 HB2 GLN A 18 8.270 -20.232 -21.234 1.00 52.00 H new ATOM 0 HB3 GLN A 18 6.737 -21.078 -21.170 1.00 52.00 H new ATOM 0 HG2 GLN A 18 5.752 -18.632 -20.860 1.00 4.42 H new ATOM 0 HG3 GLN A 18 7.273 -18.149 -21.585 1.00 4.42 H new ATOM 0 HE21 GLN A 18 5.310 -17.382 -23.069 1.00 4.11 H new ATOM 0 HE22 GLN A 18 4.996 -18.451 -24.440 1.00 4.11 H new ATOM 297 N GLU A 19 5.240 -21.348 -18.903 1.00 31.10 N ATOM 298 CA GLU A 19 4.437 -22.452 -18.390 1.00 24.14 C ATOM 299 C GLU A 19 4.388 -23.601 -19.392 1.00 63.33 C ATOM 300 O GLU A 19 3.879 -23.449 -20.503 1.00 21.10 O ATOM 301 CB GLU A 19 3.018 -21.976 -18.073 1.00 22.02 C ATOM 302 CG GLU A 19 2.248 -22.920 -17.165 1.00 0.03 C ATOM 303 CD GLU A 19 2.448 -22.608 -15.694 1.00 64.04 C ATOM 304 OE1 GLU A 19 1.661 -23.116 -14.868 1.00 65.02 O ATOM 305 OE2 GLU A 19 3.391 -21.856 -15.370 1.00 21.32 O ATOM 0 H GLU A 19 4.704 -20.622 -19.379 1.00 31.10 H new ATOM 0 HA GLU A 19 4.905 -22.812 -17.474 1.00 24.14 H new ATOM 0 HB2 GLU A 19 3.070 -20.994 -17.602 1.00 22.02 H new ATOM 0 HB3 GLU A 19 2.468 -21.854 -19.006 1.00 22.02 H new ATOM 0 HG2 GLU A 19 1.186 -22.862 -17.404 1.00 0.03 H new ATOM 0 HG3 GLU A 19 2.563 -23.945 -17.361 1.00 0.03 H new ATOM 312 N TYR A 20 4.921 -24.750 -18.993 1.00 24.44 N ATOM 313 CA TYR A 20 4.942 -25.925 -19.856 1.00 54.02 C ATOM 314 C TYR A 20 5.239 -27.187 -19.053 1.00 25.15 C ATOM 315 O TYR A 20 6.041 -27.168 -18.118 1.00 52.31 O ATOM 316 CB TYR A 20 5.984 -25.753 -20.962 1.00 24.11 C ATOM 317 CG TYR A 20 5.410 -25.234 -22.261 1.00 0.13 C ATOM 318 CD1 TYR A 20 4.405 -25.927 -22.925 1.00 1.15 C ATOM 319 CD2 TYR A 20 5.873 -24.051 -22.824 1.00 74.34 C ATOM 320 CE1 TYR A 20 3.878 -25.457 -24.112 1.00 14.13 C ATOM 321 CE2 TYR A 20 5.350 -23.573 -24.010 1.00 70.13 C ATOM 322 CZ TYR A 20 4.353 -24.279 -24.650 1.00 71.43 C ATOM 323 OH TYR A 20 3.831 -23.807 -25.833 1.00 33.15 O ATOM 0 H TYR A 20 5.345 -24.893 -18.076 1.00 24.44 H new ATOM 0 HA TYR A 20 3.956 -26.029 -20.308 1.00 54.02 H new ATOM 0 HB2 TYR A 20 6.758 -25.067 -20.617 1.00 24.11 H new ATOM 0 HB3 TYR A 20 6.468 -26.712 -21.146 1.00 24.11 H new ATOM 0 HD1 TYR A 20 4.030 -26.849 -22.506 1.00 1.15 H new ATOM 0 HD2 TYR A 20 6.655 -23.496 -22.326 1.00 74.34 H new ATOM 0 HE1 TYR A 20 3.098 -26.009 -24.616 1.00 14.13 H new ATOM 0 HE2 TYR A 20 5.720 -22.651 -24.434 1.00 70.13 H new ATOM 0 HH TYR A 20 4.274 -22.967 -26.074 1.00 33.15 H new ATOM 333 N VAL A 21 4.588 -28.285 -19.424 1.00 2.21 N ATOM 334 CA VAL A 21 4.783 -29.558 -18.740 1.00 42.42 C ATOM 335 C VAL A 21 6.055 -30.249 -19.218 1.00 4.22 C ATOM 336 O VAL A 21 6.449 -30.114 -20.376 1.00 54.11 O ATOM 337 CB VAL A 21 3.586 -30.502 -18.959 1.00 41.43 C ATOM 338 CG1 VAL A 21 2.312 -29.888 -18.398 1.00 24.20 C ATOM 339 CG2 VAL A 21 3.426 -30.824 -20.437 1.00 71.13 C ATOM 0 H VAL A 21 3.921 -28.319 -20.195 1.00 2.21 H new ATOM 0 HA VAL A 21 4.871 -29.336 -17.677 1.00 42.42 H new ATOM 0 HB VAL A 21 3.777 -31.433 -18.426 1.00 41.43 H new ATOM 0 HG11 VAL A 21 1.477 -30.569 -18.562 1.00 24.20 H new ATOM 0 HG12 VAL A 21 2.433 -29.713 -17.329 1.00 24.20 H new ATOM 0 HG13 VAL A 21 2.112 -28.942 -18.901 1.00 24.20 H new ATOM 0 HG21 VAL A 21 2.576 -31.492 -20.574 1.00 71.13 H new ATOM 0 HG22 VAL A 21 3.257 -29.902 -20.994 1.00 71.13 H new ATOM 0 HG23 VAL A 21 4.331 -31.309 -20.804 1.00 71.13 H new ATOM 349 N GLN A 22 6.694 -30.989 -18.317 1.00 72.24 N ATOM 350 CA GLN A 22 7.922 -31.702 -18.648 1.00 4.25 C ATOM 351 C GLN A 22 7.630 -32.913 -19.526 1.00 74.42 C ATOM 352 O GLN A 22 6.841 -33.785 -19.158 1.00 64.34 O ATOM 353 CB GLN A 22 8.639 -32.144 -17.371 1.00 21.14 C ATOM 354 CG GLN A 22 10.133 -32.360 -17.555 1.00 35.11 C ATOM 355 CD GLN A 22 10.903 -32.246 -16.255 1.00 25.44 C ATOM 356 OE1 GLN A 22 10.496 -31.531 -15.339 1.00 23.45 O ATOM 357 NE2 GLN A 22 12.024 -32.953 -16.167 1.00 23.21 N ATOM 0 H GLN A 22 6.382 -31.110 -17.353 1.00 72.24 H new ATOM 0 HA GLN A 22 8.568 -31.022 -19.203 1.00 4.25 H new ATOM 0 HB2 GLN A 22 8.482 -31.392 -16.597 1.00 21.14 H new ATOM 0 HB3 GLN A 22 8.188 -33.069 -17.013 1.00 21.14 H new ATOM 0 HG2 GLN A 22 10.303 -33.346 -17.988 1.00 35.11 H new ATOM 0 HG3 GLN A 22 10.517 -31.628 -18.266 1.00 35.11 H new ATOM 0 HE21 GLN A 22 12.324 -33.533 -16.951 1.00 23.21 H new ATOM 0 HE22 GLN A 22 12.585 -32.916 -15.316 1.00 23.21 H new ATOM 366 N THR A 23 8.269 -32.962 -20.691 1.00 23.43 N ATOM 367 CA THR A 23 8.077 -34.066 -21.623 1.00 34.02 C ATOM 368 C THR A 23 9.354 -34.883 -21.779 1.00 41.25 C ATOM 369 O THR A 23 10.414 -34.342 -22.094 1.00 42.23 O ATOM 370 CB THR A 23 7.631 -33.560 -23.008 1.00 30.32 C ATOM 371 OG1 THR A 23 8.510 -32.523 -23.456 1.00 53.54 O ATOM 372 CG2 THR A 23 6.203 -33.037 -22.959 1.00 63.23 C ATOM 0 H THR A 23 8.924 -32.249 -21.011 1.00 23.43 H new ATOM 0 HA THR A 23 7.294 -34.699 -21.206 1.00 34.02 H new ATOM 0 HB THR A 23 7.670 -34.396 -23.707 1.00 30.32 H new ATOM 0 HG1 THR A 23 9.437 -32.769 -23.252 1.00 53.54 H new ATOM 0 HG21 THR A 23 5.910 -32.685 -23.948 1.00 63.23 H new ATOM 0 HG22 THR A 23 5.533 -33.837 -22.646 1.00 63.23 H new ATOM 0 HG23 THR A 23 6.141 -32.213 -22.248 1.00 63.23 H new ATOM 380 N VAL A 24 9.247 -36.189 -21.559 1.00 33.24 N ATOM 381 CA VAL A 24 10.394 -37.082 -21.677 1.00 54.52 C ATOM 382 C VAL A 24 10.963 -37.060 -23.091 1.00 74.15 C ATOM 383 O VAL A 24 10.373 -36.476 -24.001 1.00 63.22 O ATOM 384 CB VAL A 24 10.019 -38.529 -21.308 1.00 60.22 C ATOM 385 CG1 VAL A 24 9.612 -38.619 -19.845 1.00 71.34 C ATOM 386 CG2 VAL A 24 8.906 -39.038 -22.212 1.00 64.12 C ATOM 0 H VAL A 24 8.377 -36.653 -21.298 1.00 33.24 H new ATOM 0 HA VAL A 24 11.149 -36.722 -20.979 1.00 54.52 H new ATOM 0 HB VAL A 24 10.894 -39.162 -21.456 1.00 60.22 H new ATOM 0 HG11 VAL A 24 9.350 -39.649 -19.603 1.00 71.34 H new ATOM 0 HG12 VAL A 24 10.442 -38.298 -19.216 1.00 71.34 H new ATOM 0 HG13 VAL A 24 8.751 -37.975 -19.667 1.00 71.34 H new ATOM 0 HG21 VAL A 24 8.654 -40.062 -21.937 1.00 64.12 H new ATOM 0 HG22 VAL A 24 8.026 -38.404 -22.098 1.00 64.12 H new ATOM 0 HG23 VAL A 24 9.240 -39.013 -23.249 1.00 64.12 H new ATOM 396 N LYS A 25 12.112 -37.701 -23.270 1.00 65.34 N ATOM 397 CA LYS A 25 12.762 -37.759 -24.574 1.00 43.44 C ATOM 398 C LYS A 25 12.763 -39.183 -25.120 1.00 75.11 C ATOM 399 O LYS A 25 13.736 -39.623 -25.732 1.00 73.45 O ATOM 400 CB LYS A 25 14.198 -37.239 -24.475 1.00 23.12 C ATOM 401 CG LYS A 25 14.288 -35.749 -24.192 1.00 71.41 C ATOM 402 CD LYS A 25 15.688 -35.347 -23.761 1.00 22.04 C ATOM 403 CE LYS A 25 15.687 -34.006 -23.043 1.00 55.34 C ATOM 404 NZ LYS A 25 14.980 -34.078 -21.734 1.00 43.54 N ATOM 0 H LYS A 25 12.613 -38.189 -22.528 1.00 65.34 H new ATOM 0 HA LYS A 25 12.199 -37.126 -25.260 1.00 43.44 H new ATOM 0 HB2 LYS A 25 14.718 -37.782 -23.686 1.00 23.12 H new ATOM 0 HB3 LYS A 25 14.719 -37.455 -25.408 1.00 23.12 H new ATOM 0 HG2 LYS A 25 14.007 -35.191 -25.085 1.00 71.41 H new ATOM 0 HG3 LYS A 25 13.575 -35.482 -23.412 1.00 71.41 H new ATOM 0 HD2 LYS A 25 16.101 -36.112 -23.104 1.00 22.04 H new ATOM 0 HD3 LYS A 25 16.337 -35.292 -24.635 1.00 22.04 H new ATOM 0 HE2 LYS A 25 16.714 -33.679 -22.883 1.00 55.34 H new ATOM 0 HE3 LYS A 25 15.208 -33.257 -23.674 1.00 55.34 H new ATOM 0 HZ1 LYS A 25 15.316 -33.312 -21.116 1.00 43.54 H new ATOM 0 HZ2 LYS A 25 13.956 -33.976 -21.886 1.00 43.54 H new ATOM 0 HZ3 LYS A 25 15.174 -34.996 -21.285 1.00 43.54 H new TER 418 LYS A 25