USER MOD reduce.3.24.130724 H: found=0, std=0, add=293, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 293 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0.0524 USER MOD Single : A 4 GLN : amide:sc= 0.751 K(o=0.75,f=-0.013) USER MOD Single : A 7 THR OG1 : rot 119:sc= 1.06 USER MOD Single : A 13 THR OG1 : rot 100:sc= -0.0029 USER MOD Single : A 18 LYS NZ :NH3+ -178:sc= 2.41 (180deg=2.34) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0127) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ -177:sc= 2.45 (180deg=2.42) USER MOD Single : A 28 ASN : amide:sc= 0.49 K(o=0.49,f=-0.45) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 21.147 -8.477 0.140 1.00 0.00 N ATOM 2 CA GLY A 1 20.040 -8.084 1.033 1.00 0.00 C ATOM 3 C GLY A 1 19.455 -6.738 0.622 1.00 0.00 C ATOM 4 O GLY A 1 20.139 -5.712 0.682 1.00 0.00 O ATOM 0 H1 GLY A 1 21.527 -9.397 0.442 1.00 0.00 H new ATOM 0 H2 GLY A 1 20.796 -8.551 -0.836 1.00 0.00 H new ATOM 0 H3 GLY A 1 21.899 -7.760 0.184 1.00 0.00 H new ATOM 0 HA2 GLY A 1 19.261 -8.846 1.008 1.00 0.00 H new ATOM 0 HA3 GLY A 1 20.399 -8.029 2.061 1.00 0.00 H new ATOM 10 N SER A 2 18.182 -6.720 0.211 1.00 0.00 N ATOM 11 CA SER A 2 17.471 -5.511 -0.202 1.00 0.00 C ATOM 12 C SER A 2 17.250 -4.538 0.963 1.00 0.00 C ATOM 13 O SER A 2 17.184 -3.327 0.741 1.00 0.00 O ATOM 14 CB SER A 2 16.135 -5.924 -0.838 1.00 0.00 C ATOM 15 OG SER A 2 15.489 -6.929 -0.068 1.00 0.00 O ATOM 0 H SER A 2 17.609 -7.562 0.156 1.00 0.00 H new ATOM 0 HA SER A 2 18.082 -4.977 -0.929 1.00 0.00 H new ATOM 0 HB2 SER A 2 15.485 -5.053 -0.923 1.00 0.00 H new ATOM 0 HB3 SER A 2 16.309 -6.292 -1.849 1.00 0.00 H new ATOM 0 HG SER A 2 14.641 -7.172 -0.494 1.00 0.00 H new ATOM 21 N GLY A 3 17.146 -5.041 2.199 1.00 0.00 N ATOM 22 CA GLY A 3 16.910 -4.231 3.390 1.00 0.00 C ATOM 23 C GLY A 3 15.637 -3.396 3.266 1.00 0.00 C ATOM 24 O GLY A 3 15.649 -2.215 3.613 1.00 0.00 O ATOM 0 H GLY A 3 17.225 -6.038 2.398 1.00 0.00 H new ATOM 0 HA2 GLY A 3 16.835 -4.881 4.262 1.00 0.00 H new ATOM 0 HA3 GLY A 3 17.762 -3.572 3.556 1.00 0.00 H new ATOM 28 N GLN A 4 14.570 -4.004 2.727 1.00 0.00 N ATOM 29 CA GLN A 4 13.248 -3.428 2.455 1.00 0.00 C ATOM 30 C GLN A 4 13.256 -2.105 1.659 1.00 0.00 C ATOM 31 O GLN A 4 12.267 -1.372 1.736 1.00 0.00 O ATOM 32 CB GLN A 4 12.386 -3.395 3.746 1.00 0.00 C ATOM 33 CG GLN A 4 12.882 -2.425 4.835 1.00 0.00 C ATOM 34 CD GLN A 4 11.854 -2.100 5.924 1.00 0.00 C ATOM 35 OE1 GLN A 4 11.077 -2.944 6.364 1.00 0.00 O ATOM 36 NE2 GLN A 4 11.848 -0.859 6.392 1.00 0.00 N ATOM 0 H GLN A 4 14.614 -4.985 2.450 1.00 0.00 H new ATOM 0 HA GLN A 4 12.758 -4.106 1.756 1.00 0.00 H new ATOM 0 HB2 GLN A 4 11.365 -3.124 3.477 1.00 0.00 H new ATOM 0 HB3 GLN A 4 12.348 -4.400 4.166 1.00 0.00 H new ATOM 0 HG2 GLN A 4 13.767 -2.852 5.307 1.00 0.00 H new ATOM 0 HG3 GLN A 4 13.192 -1.495 4.359 1.00 0.00 H new ATOM 0 HE21 GLN A 4 12.499 -0.169 6.017 1.00 0.00 H new ATOM 0 HE22 GLN A 4 11.192 -0.594 7.127 1.00 0.00 H new ATOM 45 N VAL A 5 14.335 -1.794 0.921 1.00 0.00 N ATOM 46 CA VAL A 5 14.570 -0.505 0.259 1.00 0.00 C ATOM 47 C VAL A 5 13.342 0.026 -0.502 1.00 0.00 C ATOM 48 O VAL A 5 12.682 -0.707 -1.242 1.00 0.00 O ATOM 49 CB VAL A 5 15.856 -0.560 -0.597 1.00 0.00 C ATOM 50 CG1 VAL A 5 15.828 -1.628 -1.703 1.00 0.00 C ATOM 51 CG2 VAL A 5 16.208 0.799 -1.221 1.00 0.00 C ATOM 0 H VAL A 5 15.093 -2.459 0.765 1.00 0.00 H new ATOM 0 HA VAL A 5 14.735 0.238 1.039 1.00 0.00 H new ATOM 0 HB VAL A 5 16.631 -0.842 0.116 1.00 0.00 H new ATOM 0 HG11 VAL A 5 16.766 -1.602 -2.258 1.00 0.00 H new ATOM 0 HG12 VAL A 5 15.699 -2.613 -1.254 1.00 0.00 H new ATOM 0 HG13 VAL A 5 14.999 -1.427 -2.382 1.00 0.00 H new ATOM 0 HG21 VAL A 5 17.119 0.703 -1.811 1.00 0.00 H new ATOM 0 HG22 VAL A 5 15.391 1.126 -1.865 1.00 0.00 H new ATOM 0 HG23 VAL A 5 16.363 1.533 -0.430 1.00 0.00 H new ATOM 61 N ARG A 6 13.058 1.323 -0.320 1.00 0.00 N ATOM 62 CA ARG A 6 11.988 2.080 -0.968 1.00 0.00 C ATOM 63 C ARG A 6 12.318 3.572 -0.870 1.00 0.00 C ATOM 64 O ARG A 6 13.318 3.937 -0.243 1.00 0.00 O ATOM 65 CB ARG A 6 10.630 1.743 -0.314 1.00 0.00 C ATOM 66 CG ARG A 6 10.504 2.199 1.155 1.00 0.00 C ATOM 67 CD ARG A 6 9.406 1.436 1.904 1.00 0.00 C ATOM 68 NE ARG A 6 9.733 0.001 1.996 1.00 0.00 N ATOM 69 CZ ARG A 6 8.861 -1.008 2.078 1.00 0.00 C ATOM 70 NH1 ARG A 6 7.563 -0.784 2.270 1.00 0.00 N ATOM 71 NH2 ARG A 6 9.318 -2.246 1.951 1.00 0.00 N ATOM 0 H ARG A 6 13.602 1.901 0.321 1.00 0.00 H new ATOM 0 HA ARG A 6 11.911 1.810 -2.021 1.00 0.00 H new ATOM 0 HB2 ARG A 6 9.834 2.207 -0.896 1.00 0.00 H new ATOM 0 HB3 ARG A 6 10.474 0.665 -0.363 1.00 0.00 H new ATOM 0 HG2 ARG A 6 11.457 2.052 1.663 1.00 0.00 H new ATOM 0 HG3 ARG A 6 10.288 3.267 1.185 1.00 0.00 H new ATOM 0 HD2 ARG A 6 9.287 1.851 2.905 1.00 0.00 H new ATOM 0 HD3 ARG A 6 8.453 1.564 1.390 1.00 0.00 H new ATOM 0 HE ARG A 6 10.723 -0.246 1.997 1.00 0.00 H new ATOM 0 HH11 ARG A 6 7.218 0.172 2.357 1.00 0.00 H new ATOM 0 HH12 ARG A 6 6.914 -1.568 2.330 1.00 0.00 H new ATOM 0 HH21 ARG A 6 10.313 -2.409 1.795 1.00 0.00 H new ATOM 0 HH22 ARG A 6 8.675 -3.036 2.009 1.00 0.00 H new ATOM 85 N THR A 7 11.445 4.405 -1.430 1.00 0.00 N ATOM 86 CA THR A 7 11.497 5.863 -1.396 1.00 0.00 C ATOM 87 C THR A 7 10.175 6.349 -0.798 1.00 0.00 C ATOM 88 O THR A 7 9.166 5.638 -0.827 1.00 0.00 O ATOM 89 CB THR A 7 11.731 6.398 -2.827 1.00 0.00 C ATOM 90 OG1 THR A 7 12.693 5.611 -3.513 1.00 0.00 O ATOM 91 CG2 THR A 7 12.234 7.843 -2.859 1.00 0.00 C ATOM 0 H THR A 7 10.637 4.061 -1.949 1.00 0.00 H new ATOM 0 HA THR A 7 12.319 6.231 -0.782 1.00 0.00 H new ATOM 0 HB THR A 7 10.755 6.348 -3.309 1.00 0.00 H new ATOM 0 HG1 THR A 7 12.282 5.210 -4.307 1.00 0.00 H new ATOM 0 HG21 THR A 7 12.377 8.156 -3.893 1.00 0.00 H new ATOM 0 HG22 THR A 7 11.502 8.494 -2.381 1.00 0.00 H new ATOM 0 HG23 THR A 7 13.182 7.910 -2.325 1.00 0.00 H new ATOM 99 N ILE A 8 10.192 7.561 -0.245 1.00 0.00 N ATOM 100 CA ILE A 8 9.072 8.161 0.478 1.00 0.00 C ATOM 101 C ILE A 8 8.636 9.439 -0.255 1.00 0.00 C ATOM 102 O ILE A 8 9.373 9.952 -1.101 1.00 0.00 O ATOM 103 CB ILE A 8 9.457 8.399 1.965 1.00 0.00 C ATOM 104 CG1 ILE A 8 10.240 9.706 2.169 1.00 0.00 C ATOM 105 CG2 ILE A 8 10.263 7.214 2.537 1.00 0.00 C ATOM 106 CD1 ILE A 8 10.483 9.989 3.648 1.00 0.00 C ATOM 0 H ILE A 8 11.009 8.170 -0.289 1.00 0.00 H new ATOM 0 HA ILE A 8 8.216 7.487 0.496 1.00 0.00 H new ATOM 0 HB ILE A 8 8.516 8.484 2.509 1.00 0.00 H new ATOM 0 HG12 ILE A 8 11.195 9.644 1.648 1.00 0.00 H new ATOM 0 HG13 ILE A 8 9.688 10.535 1.725 1.00 0.00 H new ATOM 0 HG21 ILE A 8 10.515 7.414 3.578 1.00 0.00 H new ATOM 0 HG22 ILE A 8 9.665 6.305 2.477 1.00 0.00 H new ATOM 0 HG23 ILE A 8 11.179 7.085 1.960 1.00 0.00 H new ATOM 0 HD11 ILE A 8 11.039 10.921 3.754 1.00 0.00 H new ATOM 0 HD12 ILE A 8 9.527 10.077 4.164 1.00 0.00 H new ATOM 0 HD13 ILE A 8 11.057 9.172 4.085 1.00 0.00 H new ATOM 118 N TRP A 9 7.471 9.983 0.105 1.00 0.00 N ATOM 119 CA TRP A 9 6.988 11.258 -0.411 1.00 0.00 C ATOM 120 C TRP A 9 6.183 11.941 0.698 1.00 0.00 C ATOM 121 O TRP A 9 4.953 12.003 0.650 1.00 0.00 O ATOM 122 CB TRP A 9 6.230 11.053 -1.736 1.00 0.00 C ATOM 123 CG TRP A 9 6.469 12.102 -2.783 1.00 0.00 C ATOM 124 CD1 TRP A 9 7.195 11.898 -3.904 1.00 0.00 C ATOM 125 CD2 TRP A 9 6.053 13.507 -2.840 1.00 0.00 C ATOM 126 NE1 TRP A 9 7.188 13.030 -4.687 1.00 0.00 N ATOM 127 CE2 TRP A 9 6.503 14.060 -4.080 1.00 0.00 C ATOM 128 CE3 TRP A 9 5.361 14.383 -1.972 1.00 0.00 C ATOM 129 CZ2 TRP A 9 6.245 15.386 -4.454 1.00 0.00 C ATOM 130 CZ3 TRP A 9 5.136 15.730 -2.320 1.00 0.00 C ATOM 131 CH2 TRP A 9 5.560 16.228 -3.565 1.00 0.00 C ATOM 0 H TRP A 9 6.834 9.544 0.769 1.00 0.00 H new ATOM 0 HA TRP A 9 7.807 11.928 -0.671 1.00 0.00 H new ATOM 0 HB2 TRP A 9 6.508 10.083 -2.148 1.00 0.00 H new ATOM 0 HB3 TRP A 9 5.162 11.014 -1.522 1.00 0.00 H new ATOM 0 HD1 TRP A 9 7.707 10.979 -4.150 1.00 0.00 H new ATOM 0 HE1 TRP A 9 7.634 13.098 -5.602 1.00 0.00 H new ATOM 0 HE3 TRP A 9 4.998 14.013 -1.025 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 6.570 15.755 -5.416 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 4.633 16.386 -1.624 1.00 0.00 H new ATOM 0 HH2 TRP A 9 5.359 17.254 -3.836 1.00 0.00 H new ATOM 142 N VAL A 10 6.880 12.389 1.746 1.00 0.00 N ATOM 143 CA VAL A 10 6.254 13.026 2.907 1.00 0.00 C ATOM 144 C VAL A 10 6.754 14.461 3.053 1.00 0.00 C ATOM 145 O VAL A 10 7.825 14.818 2.555 1.00 0.00 O ATOM 146 CB VAL A 10 6.446 12.182 4.187 1.00 0.00 C ATOM 147 CG1 VAL A 10 5.997 10.726 3.991 1.00 0.00 C ATOM 148 CG2 VAL A 10 7.878 12.229 4.727 1.00 0.00 C ATOM 0 H VAL A 10 7.895 12.320 1.813 1.00 0.00 H new ATOM 0 HA VAL A 10 5.177 13.076 2.746 1.00 0.00 H new ATOM 0 HB VAL A 10 5.802 12.643 4.936 1.00 0.00 H new ATOM 0 HG11 VAL A 10 6.150 10.170 4.916 1.00 0.00 H new ATOM 0 HG12 VAL A 10 4.940 10.704 3.725 1.00 0.00 H new ATOM 0 HG13 VAL A 10 6.582 10.269 3.192 1.00 0.00 H new ATOM 0 HG21 VAL A 10 7.948 11.617 5.626 1.00 0.00 H new ATOM 0 HG22 VAL A 10 8.564 11.845 3.972 1.00 0.00 H new ATOM 0 HG23 VAL A 10 8.143 13.259 4.968 1.00 0.00 H new ATOM 158 N GLY A 11 5.966 15.272 3.748 1.00 0.00 N ATOM 159 CA GLY A 11 6.232 16.666 4.046 1.00 0.00 C ATOM 160 C GLY A 11 5.002 17.252 4.733 1.00 0.00 C ATOM 161 O GLY A 11 3.881 16.801 4.482 1.00 0.00 O ATOM 0 H GLY A 11 5.079 14.954 4.138 1.00 0.00 H new ATOM 0 HA2 GLY A 11 7.106 16.756 4.691 1.00 0.00 H new ATOM 0 HA3 GLY A 11 6.453 17.215 3.130 1.00 0.00 H new ATOM 165 N GLY A 12 5.203 18.244 5.604 1.00 0.00 N ATOM 166 CA GLY A 12 4.142 18.779 6.455 1.00 0.00 C ATOM 167 C GLY A 12 3.582 17.712 7.405 1.00 0.00 C ATOM 168 O GLY A 12 2.397 17.746 7.741 1.00 0.00 O ATOM 0 H GLY A 12 6.107 18.698 5.738 1.00 0.00 H new ATOM 0 HA2 GLY A 12 4.529 19.616 7.036 1.00 0.00 H new ATOM 0 HA3 GLY A 12 3.338 19.169 5.831 1.00 0.00 H new ATOM 172 N THR A 13 4.420 16.757 7.820 1.00 0.00 N ATOM 173 CA THR A 13 4.042 15.549 8.547 1.00 0.00 C ATOM 174 C THR A 13 5.067 15.297 9.667 1.00 0.00 C ATOM 175 O THR A 13 5.737 14.260 9.669 1.00 0.00 O ATOM 176 CB THR A 13 3.927 14.380 7.540 1.00 0.00 C ATOM 177 OG1 THR A 13 4.993 14.410 6.602 1.00 0.00 O ATOM 178 CG2 THR A 13 2.616 14.416 6.752 1.00 0.00 C ATOM 0 H THR A 13 5.424 16.811 7.649 1.00 0.00 H new ATOM 0 HA THR A 13 3.070 15.654 9.028 1.00 0.00 H new ATOM 0 HB THR A 13 3.963 13.469 8.137 1.00 0.00 H new ATOM 0 HG1 THR A 13 5.680 13.763 6.867 1.00 0.00 H new ATOM 0 HG21 THR A 13 2.585 13.575 6.059 1.00 0.00 H new ATOM 0 HG22 THR A 13 1.775 14.350 7.442 1.00 0.00 H new ATOM 0 HG23 THR A 13 2.553 15.349 6.192 1.00 0.00 H new ATOM 186 N PRO A 14 5.266 16.245 10.607 1.00 0.00 N ATOM 187 CA PRO A 14 6.360 16.189 11.577 1.00 0.00 C ATOM 188 C PRO A 14 6.280 14.978 12.512 1.00 0.00 C ATOM 189 O PRO A 14 7.293 14.589 13.093 1.00 0.00 O ATOM 190 CB PRO A 14 6.302 17.514 12.346 1.00 0.00 C ATOM 191 CG PRO A 14 4.843 17.943 12.219 1.00 0.00 C ATOM 192 CD PRO A 14 4.463 17.443 10.828 1.00 0.00 C ATOM 0 HA PRO A 14 7.314 16.061 11.066 1.00 0.00 H new ATOM 0 HB2 PRO A 14 6.592 17.385 13.389 1.00 0.00 H new ATOM 0 HB3 PRO A 14 6.976 18.256 11.917 1.00 0.00 H new ATOM 0 HG2 PRO A 14 4.221 17.495 12.994 1.00 0.00 H new ATOM 0 HG3 PRO A 14 4.730 19.024 12.305 1.00 0.00 H new ATOM 0 HD2 PRO A 14 3.398 17.217 10.770 1.00 0.00 H new ATOM 0 HD3 PRO A 14 4.670 18.199 10.070 1.00 0.00 H new ATOM 200 N GLU A 15 5.103 14.365 12.660 1.00 0.00 N ATOM 201 CA GLU A 15 4.900 13.214 13.528 1.00 0.00 C ATOM 202 C GLU A 15 5.187 11.886 12.807 1.00 0.00 C ATOM 203 O GLU A 15 5.165 10.829 13.436 1.00 0.00 O ATOM 204 CB GLU A 15 3.482 13.269 14.130 1.00 0.00 C ATOM 205 CG GLU A 15 3.409 12.703 15.559 1.00 0.00 C ATOM 206 CD GLU A 15 4.065 13.636 16.597 1.00 0.00 C ATOM 207 OE1 GLU A 15 5.314 13.698 16.662 1.00 0.00 O ATOM 208 OE2 GLU A 15 3.333 14.303 17.363 1.00 0.00 O ATOM 0 H GLU A 15 4.257 14.661 12.173 1.00 0.00 H new ATOM 0 HA GLU A 15 5.620 13.259 14.345 1.00 0.00 H new ATOM 0 HB2 GLU A 15 3.137 14.303 14.137 1.00 0.00 H new ATOM 0 HB3 GLU A 15 2.800 12.710 13.489 1.00 0.00 H new ATOM 0 HG2 GLU A 15 2.366 12.540 15.829 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.901 11.731 15.587 1.00 0.00 H new ATOM 215 N GLU A 16 5.488 11.920 11.501 1.00 0.00 N ATOM 216 CA GLU A 16 5.647 10.721 10.675 1.00 0.00 C ATOM 217 C GLU A 16 6.977 10.752 9.931 1.00 0.00 C ATOM 218 O GLU A 16 7.640 9.720 9.831 1.00 0.00 O ATOM 219 CB GLU A 16 4.472 10.584 9.697 1.00 0.00 C ATOM 220 CG GLU A 16 3.140 10.412 10.436 1.00 0.00 C ATOM 221 CD GLU A 16 1.976 10.161 9.462 1.00 0.00 C ATOM 222 OE1 GLU A 16 1.719 8.991 9.101 1.00 0.00 O ATOM 223 OE2 GLU A 16 1.291 11.130 9.062 1.00 0.00 O ATOM 0 H GLU A 16 5.629 12.790 10.987 1.00 0.00 H new ATOM 0 HA GLU A 16 5.649 9.848 11.328 1.00 0.00 H new ATOM 0 HB2 GLU A 16 4.424 11.467 9.059 1.00 0.00 H new ATOM 0 HB3 GLU A 16 4.640 9.728 9.044 1.00 0.00 H new ATOM 0 HG2 GLU A 16 3.216 9.578 11.134 1.00 0.00 H new ATOM 0 HG3 GLU A 16 2.934 11.305 11.027 1.00 0.00 H new ATOM 230 N LEU A 17 7.455 11.929 9.513 1.00 0.00 N ATOM 231 CA LEU A 17 8.804 12.081 8.993 1.00 0.00 C ATOM 232 C LEU A 17 9.833 11.733 10.061 1.00 0.00 C ATOM 233 O LEU A 17 10.913 11.288 9.698 1.00 0.00 O ATOM 234 CB LEU A 17 9.030 13.446 8.323 1.00 0.00 C ATOM 235 CG LEU A 17 9.077 14.641 9.280 1.00 0.00 C ATOM 236 CD1 LEU A 17 10.478 14.937 9.837 1.00 0.00 C ATOM 237 CD2 LEU A 17 8.581 15.903 8.560 1.00 0.00 C ATOM 0 H LEU A 17 6.915 12.794 9.528 1.00 0.00 H new ATOM 0 HA LEU A 17 8.941 11.362 8.186 1.00 0.00 H new ATOM 0 HB2 LEU A 17 9.967 13.409 7.766 1.00 0.00 H new ATOM 0 HB3 LEU A 17 8.234 13.613 7.597 1.00 0.00 H new ATOM 0 HG LEU A 17 8.436 14.372 10.120 1.00 0.00 H new ATOM 0 HD11 LEU A 17 10.430 15.796 10.506 1.00 0.00 H new ATOM 0 HD12 LEU A 17 10.842 14.069 10.387 1.00 0.00 H new ATOM 0 HD13 LEU A 17 11.158 15.156 9.014 1.00 0.00 H new ATOM 0 HD21 LEU A 17 8.616 16.750 9.245 1.00 0.00 H new ATOM 0 HD22 LEU A 17 9.219 16.105 7.699 1.00 0.00 H new ATOM 0 HD23 LEU A 17 7.555 15.751 8.224 1.00 0.00 H new ATOM 249 N LYS A 18 9.515 11.845 11.362 1.00 0.00 N ATOM 250 CA LYS A 18 10.421 11.339 12.399 1.00 0.00 C ATOM 251 C LYS A 18 10.495 9.810 12.375 1.00 0.00 C ATOM 252 O LYS A 18 11.577 9.250 12.548 1.00 0.00 O ATOM 253 CB LYS A 18 10.079 11.892 13.797 1.00 0.00 C ATOM 254 CG LYS A 18 8.666 11.579 14.326 1.00 0.00 C ATOM 255 CD LYS A 18 8.514 11.864 15.831 1.00 0.00 C ATOM 256 CE LYS A 18 8.878 13.290 16.280 1.00 0.00 C ATOM 257 NZ LYS A 18 7.892 14.307 15.843 1.00 0.00 N ATOM 0 H LYS A 18 8.657 12.272 11.712 1.00 0.00 H new ATOM 0 HA LYS A 18 11.419 11.711 12.167 1.00 0.00 H new ATOM 0 HB2 LYS A 18 10.806 11.499 14.508 1.00 0.00 H new ATOM 0 HB3 LYS A 18 10.205 12.974 13.777 1.00 0.00 H new ATOM 0 HG2 LYS A 18 7.937 12.172 13.774 1.00 0.00 H new ATOM 0 HG3 LYS A 18 8.436 10.531 14.135 1.00 0.00 H new ATOM 0 HD2 LYS A 18 7.481 11.665 16.117 1.00 0.00 H new ATOM 0 HD3 LYS A 18 9.138 11.159 16.380 1.00 0.00 H new ATOM 0 HE2 LYS A 18 8.957 13.313 17.367 1.00 0.00 H new ATOM 0 HE3 LYS A 18 9.859 13.550 15.883 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 8.209 15.250 16.146 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 7.808 14.286 14.807 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 6.967 14.099 16.270 1.00 0.00 H new ATOM 271 N LYS A 19 9.378 9.120 12.116 1.00 0.00 N ATOM 272 CA LYS A 19 9.351 7.660 12.049 1.00 0.00 C ATOM 273 C LYS A 19 10.100 7.204 10.802 1.00 0.00 C ATOM 274 O LYS A 19 10.910 6.285 10.874 1.00 0.00 O ATOM 275 CB LYS A 19 7.906 7.128 12.040 1.00 0.00 C ATOM 276 CG LYS A 19 7.117 7.524 13.301 1.00 0.00 C ATOM 277 CD LYS A 19 5.656 7.045 13.274 1.00 0.00 C ATOM 278 CE LYS A 19 5.477 5.517 13.254 1.00 0.00 C ATOM 279 NZ LYS A 19 5.927 4.861 14.509 1.00 0.00 N ATOM 0 H LYS A 19 8.473 9.559 11.948 1.00 0.00 H new ATOM 0 HA LYS A 19 9.840 7.256 12.936 1.00 0.00 H new ATOM 0 HB2 LYS A 19 7.389 7.508 11.159 1.00 0.00 H new ATOM 0 HB3 LYS A 19 7.924 6.042 11.955 1.00 0.00 H new ATOM 0 HG2 LYS A 19 7.613 7.108 14.178 1.00 0.00 H new ATOM 0 HG3 LYS A 19 7.136 8.609 13.408 1.00 0.00 H new ATOM 0 HD2 LYS A 19 5.141 7.445 14.147 1.00 0.00 H new ATOM 0 HD3 LYS A 19 5.167 7.465 12.395 1.00 0.00 H new ATOM 0 HE2 LYS A 19 4.426 5.282 13.085 1.00 0.00 H new ATOM 0 HE3 LYS A 19 6.035 5.103 12.414 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 5.782 3.834 14.435 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 6.937 5.058 14.661 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 5.378 5.232 15.311 1.00 0.00 H new ATOM 293 N LEU A 20 9.882 7.864 9.662 1.00 0.00 N ATOM 294 CA LEU A 20 10.598 7.523 8.437 1.00 0.00 C ATOM 295 C LEU A 20 12.075 7.911 8.552 1.00 0.00 C ATOM 296 O LEU A 20 12.925 7.172 8.060 1.00 0.00 O ATOM 297 CB LEU A 20 9.909 8.128 7.201 1.00 0.00 C ATOM 298 CG LEU A 20 8.459 7.623 6.998 1.00 0.00 C ATOM 299 CD1 LEU A 20 7.870 8.191 5.709 1.00 0.00 C ATOM 300 CD2 LEU A 20 8.345 6.093 6.947 1.00 0.00 C ATOM 0 H LEU A 20 9.219 8.633 9.565 1.00 0.00 H new ATOM 0 HA LEU A 20 10.566 6.442 8.300 1.00 0.00 H new ATOM 0 HB2 LEU A 20 9.898 9.214 7.295 1.00 0.00 H new ATOM 0 HB3 LEU A 20 10.496 7.891 6.314 1.00 0.00 H new ATOM 0 HG LEU A 20 7.904 7.971 7.869 1.00 0.00 H new ATOM 0 HD11 LEU A 20 6.851 7.826 5.583 1.00 0.00 H new ATOM 0 HD12 LEU A 20 7.861 9.280 5.762 1.00 0.00 H new ATOM 0 HD13 LEU A 20 8.477 7.874 4.861 1.00 0.00 H new ATOM 0 HD21 LEU A 20 7.302 5.810 6.803 1.00 0.00 H new ATOM 0 HD22 LEU A 20 8.942 5.711 6.119 1.00 0.00 H new ATOM 0 HD23 LEU A 20 8.710 5.670 7.883 1.00 0.00 H new ATOM 312 N LYS A 21 12.420 9.001 9.250 1.00 0.00 N ATOM 313 CA LYS A 21 13.825 9.313 9.542 1.00 0.00 C ATOM 314 C LYS A 21 14.470 8.222 10.401 1.00 0.00 C ATOM 315 O LYS A 21 15.620 7.874 10.145 1.00 0.00 O ATOM 316 CB LYS A 21 13.951 10.704 10.189 1.00 0.00 C ATOM 317 CG LYS A 21 15.389 11.154 10.509 1.00 0.00 C ATOM 318 CD LYS A 21 16.317 11.181 9.280 1.00 0.00 C ATOM 319 CE LYS A 21 17.705 11.762 9.598 1.00 0.00 C ATOM 320 NZ LYS A 21 17.677 13.221 9.886 1.00 0.00 N ATOM 0 H LYS A 21 11.751 9.677 9.620 1.00 0.00 H new ATOM 0 HA LYS A 21 14.371 9.339 8.599 1.00 0.00 H new ATOM 0 HB2 LYS A 21 13.498 11.438 9.523 1.00 0.00 H new ATOM 0 HB3 LYS A 21 13.372 10.711 11.112 1.00 0.00 H new ATOM 0 HG2 LYS A 21 15.359 12.149 10.952 1.00 0.00 H new ATOM 0 HG3 LYS A 21 15.812 10.484 11.258 1.00 0.00 H new ATOM 0 HD2 LYS A 21 16.431 10.168 8.894 1.00 0.00 H new ATOM 0 HD3 LYS A 21 15.852 11.772 8.491 1.00 0.00 H new ATOM 0 HE2 LYS A 21 18.124 11.237 10.456 1.00 0.00 H new ATOM 0 HE3 LYS A 21 18.371 11.577 8.755 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 18.647 13.563 10.042 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 17.258 13.726 9.079 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 17.107 13.396 10.738 1.00 0.00 H new ATOM 334 N GLU A 22 13.770 7.656 11.386 1.00 0.00 N ATOM 335 CA GLU A 22 14.275 6.508 12.139 1.00 0.00 C ATOM 336 C GLU A 22 14.522 5.342 11.173 1.00 0.00 C ATOM 337 O GLU A 22 15.599 4.744 11.177 1.00 0.00 O ATOM 338 CB GLU A 22 13.286 6.142 13.261 1.00 0.00 C ATOM 339 CG GLU A 22 13.754 4.962 14.124 1.00 0.00 C ATOM 340 CD GLU A 22 12.643 4.512 15.088 1.00 0.00 C ATOM 341 OE1 GLU A 22 11.779 3.706 14.672 1.00 0.00 O ATOM 342 OE2 GLU A 22 12.639 4.939 16.266 1.00 0.00 O ATOM 0 H GLU A 22 12.848 7.976 11.681 1.00 0.00 H new ATOM 0 HA GLU A 22 15.224 6.752 12.616 1.00 0.00 H new ATOM 0 HB2 GLU A 22 13.134 7.012 13.900 1.00 0.00 H new ATOM 0 HB3 GLU A 22 12.320 5.899 12.819 1.00 0.00 H new ATOM 0 HG2 GLU A 22 14.044 4.130 13.483 1.00 0.00 H new ATOM 0 HG3 GLU A 22 14.639 5.250 14.692 1.00 0.00 H new ATOM 349 N GLU A 23 13.558 5.062 10.293 1.00 0.00 N ATOM 350 CA GLU A 23 13.631 4.001 9.296 1.00 0.00 C ATOM 351 C GLU A 23 14.853 4.169 8.384 1.00 0.00 C ATOM 352 O GLU A 23 15.465 3.171 8.003 1.00 0.00 O ATOM 353 CB GLU A 23 12.322 3.952 8.485 1.00 0.00 C ATOM 354 CG GLU A 23 11.992 2.537 7.978 1.00 0.00 C ATOM 355 CD GLU A 23 11.396 1.590 9.043 1.00 0.00 C ATOM 356 OE1 GLU A 23 11.470 1.878 10.260 1.00 0.00 O ATOM 357 OE2 GLU A 23 10.854 0.531 8.646 1.00 0.00 O ATOM 0 H GLU A 23 12.682 5.584 10.256 1.00 0.00 H new ATOM 0 HA GLU A 23 13.753 3.049 9.812 1.00 0.00 H new ATOM 0 HB2 GLU A 23 11.501 4.312 9.105 1.00 0.00 H new ATOM 0 HB3 GLU A 23 12.400 4.629 7.635 1.00 0.00 H new ATOM 0 HG2 GLU A 23 11.288 2.618 7.150 1.00 0.00 H new ATOM 0 HG3 GLU A 23 12.902 2.087 7.581 1.00 0.00 H new ATOM 364 N ALA A 24 15.261 5.410 8.093 1.00 0.00 N ATOM 365 CA ALA A 24 16.425 5.717 7.267 1.00 0.00 C ATOM 366 C ALA A 24 17.735 5.189 7.867 1.00 0.00 C ATOM 367 O ALA A 24 18.698 4.982 7.127 1.00 0.00 O ATOM 368 CB ALA A 24 16.527 7.232 7.046 1.00 0.00 C ATOM 0 H ALA A 24 14.779 6.242 8.434 1.00 0.00 H new ATOM 0 HA ALA A 24 16.281 5.209 6.313 1.00 0.00 H new ATOM 0 HB1 ALA A 24 17.398 7.452 6.429 1.00 0.00 H new ATOM 0 HB2 ALA A 24 15.627 7.588 6.544 1.00 0.00 H new ATOM 0 HB3 ALA A 24 16.628 7.734 8.008 1.00 0.00 H new ATOM 374 N LYS A 25 17.786 4.972 9.189 1.00 0.00 N ATOM 375 CA LYS A 25 18.913 4.310 9.845 1.00 0.00 C ATOM 376 C LYS A 25 18.575 2.846 10.130 1.00 0.00 C ATOM 377 O LYS A 25 19.477 2.008 10.114 1.00 0.00 O ATOM 378 CB LYS A 25 19.307 5.025 11.151 1.00 0.00 C ATOM 379 CG LYS A 25 19.951 6.414 10.953 1.00 0.00 C ATOM 380 CD LYS A 25 18.978 7.598 10.799 1.00 0.00 C ATOM 381 CE LYS A 25 18.058 7.822 12.012 1.00 0.00 C ATOM 382 NZ LYS A 25 18.796 8.211 13.243 1.00 0.00 N ATOM 0 H LYS A 25 17.044 5.252 9.831 1.00 0.00 H new ATOM 0 HA LYS A 25 19.765 4.357 9.167 1.00 0.00 H new ATOM 0 HB2 LYS A 25 18.418 5.136 11.772 1.00 0.00 H new ATOM 0 HB3 LYS A 25 20.003 4.391 11.701 1.00 0.00 H new ATOM 0 HG2 LYS A 25 20.602 6.614 11.804 1.00 0.00 H new ATOM 0 HG3 LYS A 25 20.586 6.375 10.068 1.00 0.00 H new ATOM 0 HD2 LYS A 25 19.554 8.506 10.622 1.00 0.00 H new ATOM 0 HD3 LYS A 25 18.361 7.434 9.915 1.00 0.00 H new ATOM 0 HE2 LYS A 25 17.332 8.598 11.771 1.00 0.00 H new ATOM 0 HE3 LYS A 25 17.495 6.909 12.207 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 18.122 8.347 14.023 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 19.471 7.461 13.495 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 19.312 9.098 13.073 1.00 0.00 H new ATOM 396 N LYS A 26 17.303 2.521 10.390 1.00 0.00 N ATOM 397 CA LYS A 26 16.895 1.159 10.739 1.00 0.00 C ATOM 398 C LYS A 26 17.089 0.200 9.561 1.00 0.00 C ATOM 399 O LYS A 26 17.447 -0.959 9.777 1.00 0.00 O ATOM 400 CB LYS A 26 15.427 1.178 11.185 1.00 0.00 C ATOM 401 CG LYS A 26 15.015 -0.069 11.987 1.00 0.00 C ATOM 402 CD LYS A 26 13.507 -0.075 12.283 1.00 0.00 C ATOM 403 CE LYS A 26 13.089 1.099 13.183 1.00 0.00 C ATOM 404 NZ LYS A 26 11.672 1.479 13.003 1.00 0.00 N ATOM 0 H LYS A 26 16.534 3.191 10.364 1.00 0.00 H new ATOM 0 HA LYS A 26 17.522 0.799 11.555 1.00 0.00 H new ATOM 0 HB2 LYS A 26 15.251 2.066 11.792 1.00 0.00 H new ATOM 0 HB3 LYS A 26 14.789 1.262 10.305 1.00 0.00 H new ATOM 0 HG2 LYS A 26 15.281 -0.966 11.428 1.00 0.00 H new ATOM 0 HG3 LYS A 26 15.571 -0.100 12.924 1.00 0.00 H new ATOM 0 HD2 LYS A 26 12.954 -0.027 11.345 1.00 0.00 H new ATOM 0 HD3 LYS A 26 13.236 -1.015 12.765 1.00 0.00 H new ATOM 0 HE2 LYS A 26 13.259 0.831 14.226 1.00 0.00 H new ATOM 0 HE3 LYS A 26 13.722 1.960 12.968 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 11.457 2.307 13.595 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 11.500 1.713 12.004 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 11.061 0.685 13.283 1.00 0.00 H new ATOM 418 N ALA A 27 16.847 0.669 8.335 1.00 0.00 N ATOM 419 CA ALA A 27 16.777 -0.150 7.131 1.00 0.00 C ATOM 420 C ALA A 27 17.557 0.495 5.980 1.00 0.00 C ATOM 421 O ALA A 27 18.065 1.611 6.100 1.00 0.00 O ATOM 422 CB ALA A 27 15.297 -0.338 6.769 1.00 0.00 C ATOM 0 H ALA A 27 16.690 1.660 8.151 1.00 0.00 H new ATOM 0 HA ALA A 27 17.237 -1.121 7.313 1.00 0.00 H new ATOM 0 HB1 ALA A 27 15.217 -0.949 5.870 1.00 0.00 H new ATOM 0 HB2 ALA A 27 14.781 -0.834 7.591 1.00 0.00 H new ATOM 0 HB3 ALA A 27 14.840 0.635 6.589 1.00 0.00 H new ATOM 428 N ASN A 28 17.629 -0.207 4.843 1.00 0.00 N ATOM 429 CA ASN A 28 18.331 0.235 3.631 1.00 0.00 C ATOM 430 C ASN A 28 17.498 1.229 2.807 1.00 0.00 C ATOM 431 O ASN A 28 17.897 1.629 1.714 1.00 0.00 O ATOM 432 CB ASN A 28 18.654 -1.001 2.779 1.00 0.00 C ATOM 433 CG ASN A 28 19.584 -0.726 1.599 1.00 0.00 C ATOM 434 OD1 ASN A 28 20.548 0.030 1.697 1.00 0.00 O ATOM 435 ND2 ASN A 28 19.337 -1.373 0.470 1.00 0.00 N ATOM 0 H ASN A 28 17.190 -1.121 4.737 1.00 0.00 H new ATOM 0 HA ASN A 28 19.243 0.752 3.930 1.00 0.00 H new ATOM 0 HB2 ASN A 28 19.110 -1.758 3.417 1.00 0.00 H new ATOM 0 HB3 ASN A 28 17.722 -1.421 2.401 1.00 0.00 H new ATOM 0 HD21 ASN A 28 19.951 -1.247 -0.335 1.00 0.00 H new ATOM 0 HD22 ASN A 28 18.533 -1.997 0.405 1.00 0.00 H new ATOM 442 N ILE A 29 16.302 1.589 3.285 1.00 0.00 N ATOM 443 CA ILE A 29 15.422 2.553 2.637 1.00 0.00 C ATOM 444 C ILE A 29 16.119 3.917 2.518 1.00 0.00 C ATOM 445 O ILE A 29 17.039 4.228 3.282 1.00 0.00 O ATOM 446 CB ILE A 29 14.051 2.605 3.359 1.00 0.00 C ATOM 447 CG1 ILE A 29 14.063 3.199 4.784 1.00 0.00 C ATOM 448 CG2 ILE A 29 13.434 1.199 3.460 1.00 0.00 C ATOM 449 CD1 ILE A 29 13.917 4.720 4.803 1.00 0.00 C ATOM 0 H ILE A 29 15.916 1.209 4.149 1.00 0.00 H new ATOM 0 HA ILE A 29 15.210 2.235 1.616 1.00 0.00 H new ATOM 0 HB ILE A 29 13.464 3.278 2.734 1.00 0.00 H new ATOM 0 HG12 ILE A 29 13.253 2.755 5.362 1.00 0.00 H new ATOM 0 HG13 ILE A 29 14.995 2.924 5.278 1.00 0.00 H new ATOM 0 HG21 ILE A 29 12.473 1.259 3.970 1.00 0.00 H new ATOM 0 HG22 ILE A 29 13.289 0.793 2.459 1.00 0.00 H new ATOM 0 HG23 ILE A 29 14.103 0.548 4.023 1.00 0.00 H new ATOM 0 HD11 ILE A 29 13.933 5.074 5.834 1.00 0.00 H new ATOM 0 HD12 ILE A 29 14.742 5.172 4.251 1.00 0.00 H new ATOM 0 HD13 ILE A 29 12.972 5.001 4.338 1.00 0.00 H new ATOM 461 N ARG A 30 15.643 4.751 1.592 1.00 0.00 N ATOM 462 CA ARG A 30 16.084 6.139 1.448 1.00 0.00 C ATOM 463 C ARG A 30 14.897 7.048 1.711 1.00 0.00 C ATOM 464 O ARG A 30 13.746 6.651 1.519 1.00 0.00 O ATOM 465 CB ARG A 30 16.733 6.373 0.069 1.00 0.00 C ATOM 466 CG ARG A 30 15.785 6.117 -1.113 1.00 0.00 C ATOM 467 CD ARG A 30 16.430 6.488 -2.451 1.00 0.00 C ATOM 468 NE ARG A 30 15.449 6.332 -3.534 1.00 0.00 N ATOM 469 CZ ARG A 30 15.609 6.631 -4.825 1.00 0.00 C ATOM 470 NH1 ARG A 30 16.772 7.076 -5.292 1.00 0.00 N ATOM 471 NH2 ARG A 30 14.568 6.472 -5.633 1.00 0.00 N ATOM 0 H ARG A 30 14.932 4.478 0.913 1.00 0.00 H new ATOM 0 HA ARG A 30 16.860 6.371 2.178 1.00 0.00 H new ATOM 0 HB2 ARG A 30 17.094 7.400 0.017 1.00 0.00 H new ATOM 0 HB3 ARG A 30 17.603 5.724 -0.028 1.00 0.00 H new ATOM 0 HG2 ARG A 30 15.498 5.066 -1.127 1.00 0.00 H new ATOM 0 HG3 ARG A 30 14.871 6.695 -0.978 1.00 0.00 H new ATOM 0 HD2 ARG A 30 16.791 7.516 -2.419 1.00 0.00 H new ATOM 0 HD3 ARG A 30 17.296 5.852 -2.637 1.00 0.00 H new ATOM 0 HE ARG A 30 14.541 5.951 -3.268 1.00 0.00 H new ATOM 0 HH11 ARG A 30 17.564 7.195 -4.660 1.00 0.00 H new ATOM 0 HH12 ARG A 30 16.872 7.299 -6.282 1.00 0.00 H new ATOM 0 HH21 ARG A 30 13.681 6.131 -5.261 1.00 0.00 H new ATOM 0 HH22 ARG A 30 14.655 6.691 -6.625 1.00 0.00 H new ATOM 485 N VAL A 31 15.186 8.270 2.138 1.00 0.00 N ATOM 486 CA VAL A 31 14.174 9.238 2.537 1.00 0.00 C ATOM 487 C VAL A 31 14.404 10.566 1.818 1.00 0.00 C ATOM 488 O VAL A 31 15.546 10.955 1.552 1.00 0.00 O ATOM 489 CB VAL A 31 14.133 9.398 4.072 1.00 0.00 C ATOM 490 CG1 VAL A 31 13.688 8.098 4.752 1.00 0.00 C ATOM 491 CG2 VAL A 31 15.472 9.837 4.690 1.00 0.00 C ATOM 0 H VAL A 31 16.141 8.621 2.218 1.00 0.00 H new ATOM 0 HA VAL A 31 13.193 8.869 2.238 1.00 0.00 H new ATOM 0 HB VAL A 31 13.409 10.193 4.250 1.00 0.00 H new ATOM 0 HG11 VAL A 31 13.669 8.241 5.832 1.00 0.00 H new ATOM 0 HG12 VAL A 31 12.691 7.828 4.404 1.00 0.00 H new ATOM 0 HG13 VAL A 31 14.388 7.300 4.504 1.00 0.00 H new ATOM 0 HG21 VAL A 31 15.362 9.927 5.771 1.00 0.00 H new ATOM 0 HG22 VAL A 31 16.238 9.095 4.464 1.00 0.00 H new ATOM 0 HG23 VAL A 31 15.766 10.800 4.274 1.00 0.00 H new ATOM 501 N THR A 32 13.303 11.261 1.547 1.00 0.00 N ATOM 502 CA THR A 32 13.271 12.581 0.934 1.00 0.00 C ATOM 503 C THR A 32 12.096 13.308 1.591 1.00 0.00 C ATOM 504 O THR A 32 11.007 12.740 1.700 1.00 0.00 O ATOM 505 CB THR A 32 13.096 12.455 -0.596 1.00 0.00 C ATOM 506 OG1 THR A 32 14.002 11.511 -1.145 1.00 0.00 O ATOM 507 CG2 THR A 32 13.317 13.800 -1.298 1.00 0.00 C ATOM 0 H THR A 32 12.371 10.903 1.758 1.00 0.00 H new ATOM 0 HA THR A 32 14.198 13.134 1.085 1.00 0.00 H new ATOM 0 HB THR A 32 12.072 12.120 -0.762 1.00 0.00 H new ATOM 0 HG1 THR A 32 13.866 11.452 -2.114 1.00 0.00 H new ATOM 0 HG21 THR A 32 13.186 13.675 -2.373 1.00 0.00 H new ATOM 0 HG22 THR A 32 12.595 14.527 -0.927 1.00 0.00 H new ATOM 0 HG23 THR A 32 14.327 14.155 -1.094 1.00 0.00 H new ATOM 515 N PHE A 33 12.318 14.538 2.054 1.00 0.00 N ATOM 516 CA PHE A 33 11.366 15.262 2.886 1.00 0.00 C ATOM 517 C PHE A 33 11.042 16.587 2.204 1.00 0.00 C ATOM 518 O PHE A 33 11.898 17.470 2.098 1.00 0.00 O ATOM 519 CB PHE A 33 11.947 15.461 4.296 1.00 0.00 C ATOM 520 CG PHE A 33 12.320 14.181 5.028 1.00 0.00 C ATOM 521 CD1 PHE A 33 11.315 13.284 5.433 1.00 0.00 C ATOM 522 CD2 PHE A 33 13.667 13.890 5.323 1.00 0.00 C ATOM 523 CE1 PHE A 33 11.646 12.121 6.151 1.00 0.00 C ATOM 524 CE2 PHE A 33 13.999 12.723 6.037 1.00 0.00 C ATOM 525 CZ PHE A 33 12.988 11.844 6.461 1.00 0.00 C ATOM 0 H PHE A 33 13.171 15.061 1.859 1.00 0.00 H new ATOM 0 HA PHE A 33 10.442 14.696 3.001 1.00 0.00 H new ATOM 0 HB2 PHE A 33 12.834 16.090 4.221 1.00 0.00 H new ATOM 0 HB3 PHE A 33 11.220 16.006 4.898 1.00 0.00 H new ATOM 0 HD1 PHE A 33 10.283 13.490 5.191 1.00 0.00 H new ATOM 0 HD2 PHE A 33 14.447 14.564 5.000 1.00 0.00 H new ATOM 0 HE1 PHE A 33 10.868 11.440 6.464 1.00 0.00 H new ATOM 0 HE2 PHE A 33 15.033 12.503 6.259 1.00 0.00 H new ATOM 0 HZ PHE A 33 13.242 10.958 7.024 1.00 0.00 H new ATOM 535 N TRP A 34 9.813 16.704 1.706 1.00 0.00 N ATOM 536 CA TRP A 34 9.270 17.942 1.172 1.00 0.00 C ATOM 537 C TRP A 34 8.940 18.897 2.321 1.00 0.00 C ATOM 538 O TRP A 34 8.736 18.467 3.460 1.00 0.00 O ATOM 539 CB TRP A 34 8.030 17.618 0.321 1.00 0.00 C ATOM 540 CG TRP A 34 8.380 17.138 -1.059 1.00 0.00 C ATOM 541 CD1 TRP A 34 8.333 17.907 -2.168 1.00 0.00 C ATOM 542 CD2 TRP A 34 8.910 15.844 -1.502 1.00 0.00 C ATOM 543 NE1 TRP A 34 8.856 17.220 -3.243 1.00 0.00 N ATOM 544 CE2 TRP A 34 9.254 15.950 -2.887 1.00 0.00 C ATOM 545 CE3 TRP A 34 9.158 14.596 -0.886 1.00 0.00 C ATOM 546 CZ2 TRP A 34 9.857 14.900 -3.598 1.00 0.00 C ATOM 547 CZ3 TRP A 34 9.752 13.535 -1.593 1.00 0.00 C ATOM 548 CH2 TRP A 34 10.111 13.686 -2.944 1.00 0.00 C ATOM 0 H TRP A 34 9.158 15.924 1.663 1.00 0.00 H new ATOM 0 HA TRP A 34 10.002 18.437 0.534 1.00 0.00 H new ATOM 0 HB2 TRP A 34 7.437 16.856 0.826 1.00 0.00 H new ATOM 0 HB3 TRP A 34 7.405 18.508 0.244 1.00 0.00 H new ATOM 0 HD1 TRP A 34 7.943 18.913 -2.207 1.00 0.00 H new ATOM 0 HE1 TRP A 34 8.938 17.604 -4.184 1.00 0.00 H new ATOM 0 HE3 TRP A 34 8.886 14.454 0.149 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 10.122 15.026 -4.637 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 9.934 12.595 -1.093 1.00 0.00 H new ATOM 0 HH2 TRP A 34 10.580 12.871 -3.475 1.00 0.00 H new ATOM 559 N GLY A 35 8.858 20.197 2.019 1.00 0.00 N ATOM 560 CA GLY A 35 8.336 21.177 2.964 1.00 0.00 C ATOM 561 C GLY A 35 6.855 20.886 3.208 1.00 0.00 C ATOM 562 O GLY A 35 6.410 20.830 4.355 1.00 0.00 O ATOM 0 H GLY A 35 9.148 20.591 1.124 1.00 0.00 H new ATOM 0 HA2 GLY A 35 8.890 21.129 3.902 1.00 0.00 H new ATOM 0 HA3 GLY A 35 8.463 22.186 2.570 1.00 0.00 H new ATOM 566 N ASP A 36 6.116 20.619 2.127 1.00 0.00 N ATOM 567 CA ASP A 36 4.748 20.113 2.099 1.00 0.00 C ATOM 568 C ASP A 36 4.486 19.564 0.701 1.00 0.00 C ATOM 569 O ASP A 36 3.843 18.503 0.587 1.00 0.00 O ATOM 570 CB ASP A 36 3.729 21.220 2.403 1.00 0.00 C ATOM 571 CG ASP A 36 2.299 20.743 2.097 1.00 0.00 C ATOM 572 OD1 ASP A 36 1.723 19.988 2.911 1.00 0.00 O ATOM 573 OD2 ASP A 36 1.726 21.160 1.064 1.00 0.00 O ATOM 574 OXT ASP A 36 4.974 20.177 -0.273 1.00 0.00 O ATOM 0 H ASP A 36 6.486 20.762 1.187 1.00 0.00 H new ATOM 0 HA ASP A 36 4.637 19.342 2.861 1.00 0.00 H new ATOM 0 HB2 ASP A 36 3.804 21.512 3.450 1.00 0.00 H new ATOM 0 HB3 ASP A 36 3.958 22.105 1.808 1.00 0.00 H new TER 579 ASP A 36