USER MOD reduce.3.24.130724 H: found=0, std=0, add=293, rem=0, adj=6 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= 0.0167 USER MOD Single : A 4 GLN : amide:sc= 0.681 K(o=0.68,f=-0.018) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.948 USER MOD Single : A 13 THR OG1 : rot 70:sc= 1.1 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 172:sc= 0.802 (180deg=0.765) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ -140:sc= 1.28 (180deg=0.853) USER MOD Single : A 28 ASN : amide:sc= -0.219 X(o=-0.22,f=-0.48) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 18.234 -7.523 2.373 1.00 0.00 N ATOM 2 CA GLY A 1 17.666 -7.786 1.036 1.00 0.00 C ATOM 3 C GLY A 1 17.227 -6.493 0.365 1.00 0.00 C ATOM 4 O GLY A 1 16.456 -5.720 0.941 1.00 0.00 O ATOM 0 H1 GLY A 1 18.526 -8.421 2.809 1.00 0.00 H new ATOM 0 H2 GLY A 1 19.060 -6.898 2.282 1.00 0.00 H new ATOM 0 H3 GLY A 1 17.517 -7.065 2.971 1.00 0.00 H new ATOM 0 HA2 GLY A 1 18.407 -8.289 0.415 1.00 0.00 H new ATOM 0 HA3 GLY A 1 16.815 -8.461 1.125 1.00 0.00 H new ATOM 10 N SER A 2 17.687 -6.245 -0.865 1.00 0.00 N ATOM 11 CA SER A 2 17.471 -4.998 -1.602 1.00 0.00 C ATOM 12 C SER A 2 15.988 -4.640 -1.785 1.00 0.00 C ATOM 13 O SER A 2 15.655 -3.458 -1.876 1.00 0.00 O ATOM 14 CB SER A 2 18.173 -5.100 -2.963 1.00 0.00 C ATOM 15 OG SER A 2 19.491 -5.617 -2.816 1.00 0.00 O ATOM 0 H SER A 2 18.236 -6.926 -1.390 1.00 0.00 H new ATOM 0 HA SER A 2 17.897 -4.189 -1.008 1.00 0.00 H new ATOM 0 HB2 SER A 2 17.597 -5.745 -3.627 1.00 0.00 H new ATOM 0 HB3 SER A 2 18.214 -4.116 -3.431 1.00 0.00 H new ATOM 0 HG SER A 2 19.920 -5.675 -3.695 1.00 0.00 H new ATOM 21 N GLY A 3 15.085 -5.629 -1.780 1.00 0.00 N ATOM 22 CA GLY A 3 13.643 -5.415 -1.863 1.00 0.00 C ATOM 23 C GLY A 3 13.083 -4.559 -0.719 1.00 0.00 C ATOM 24 O GLY A 3 11.997 -3.996 -0.861 1.00 0.00 O ATOM 0 H GLY A 3 15.344 -6.613 -1.717 1.00 0.00 H new ATOM 0 HA2 GLY A 3 13.409 -4.935 -2.813 1.00 0.00 H new ATOM 0 HA3 GLY A 3 13.140 -6.382 -1.862 1.00 0.00 H new ATOM 28 N GLN A 4 13.805 -4.434 0.405 1.00 0.00 N ATOM 29 CA GLN A 4 13.425 -3.566 1.514 1.00 0.00 C ATOM 30 C GLN A 4 13.475 -2.080 1.119 1.00 0.00 C ATOM 31 O GLN A 4 12.753 -1.280 1.715 1.00 0.00 O ATOM 32 CB GLN A 4 14.343 -3.871 2.715 1.00 0.00 C ATOM 33 CG GLN A 4 14.055 -3.079 4.003 1.00 0.00 C ATOM 34 CD GLN A 4 12.634 -3.276 4.538 1.00 0.00 C ATOM 35 OE1 GLN A 4 12.378 -4.145 5.368 1.00 0.00 O ATOM 36 NE2 GLN A 4 11.682 -2.478 4.080 1.00 0.00 N ATOM 0 H GLN A 4 14.676 -4.940 0.564 1.00 0.00 H new ATOM 0 HA GLN A 4 12.390 -3.768 1.791 1.00 0.00 H new ATOM 0 HB2 GLN A 4 14.270 -4.935 2.942 1.00 0.00 H new ATOM 0 HB3 GLN A 4 15.374 -3.679 2.417 1.00 0.00 H new ATOM 0 HG2 GLN A 4 14.768 -3.378 4.771 1.00 0.00 H new ATOM 0 HG3 GLN A 4 14.219 -2.018 3.812 1.00 0.00 H new ATOM 0 HE21 GLN A 4 11.906 -1.760 3.391 1.00 0.00 H new ATOM 0 HE22 GLN A 4 10.725 -2.581 4.416 1.00 0.00 H new ATOM 45 N VAL A 5 14.316 -1.692 0.152 1.00 0.00 N ATOM 46 CA VAL A 5 14.436 -0.302 -0.282 1.00 0.00 C ATOM 47 C VAL A 5 13.096 0.143 -0.885 1.00 0.00 C ATOM 48 O VAL A 5 12.440 -0.611 -1.610 1.00 0.00 O ATOM 49 CB VAL A 5 15.637 -0.138 -1.242 1.00 0.00 C ATOM 50 CG1 VAL A 5 15.837 1.325 -1.663 1.00 0.00 C ATOM 51 CG2 VAL A 5 16.949 -0.609 -0.585 1.00 0.00 C ATOM 0 H VAL A 5 14.930 -2.335 -0.348 1.00 0.00 H new ATOM 0 HA VAL A 5 14.646 0.353 0.563 1.00 0.00 H new ATOM 0 HB VAL A 5 15.406 -0.749 -2.115 1.00 0.00 H new ATOM 0 HG11 VAL A 5 16.691 1.396 -2.337 1.00 0.00 H new ATOM 0 HG12 VAL A 5 14.942 1.683 -2.172 1.00 0.00 H new ATOM 0 HG13 VAL A 5 16.021 1.936 -0.779 1.00 0.00 H new ATOM 0 HG21 VAL A 5 17.774 -0.480 -1.286 1.00 0.00 H new ATOM 0 HG22 VAL A 5 17.139 -0.019 0.311 1.00 0.00 H new ATOM 0 HG23 VAL A 5 16.863 -1.662 -0.315 1.00 0.00 H new ATOM 61 N ARG A 6 12.691 1.376 -0.569 1.00 0.00 N ATOM 62 CA ARG A 6 11.401 1.951 -0.936 1.00 0.00 C ATOM 63 C ARG A 6 11.540 3.462 -1.117 1.00 0.00 C ATOM 64 O ARG A 6 12.584 4.030 -0.793 1.00 0.00 O ATOM 65 CB ARG A 6 10.353 1.614 0.148 1.00 0.00 C ATOM 66 CG ARG A 6 10.711 2.135 1.559 1.00 0.00 C ATOM 67 CD ARG A 6 9.484 2.213 2.477 1.00 0.00 C ATOM 68 NE ARG A 6 8.550 3.260 2.026 1.00 0.00 N ATOM 69 CZ ARG A 6 7.367 3.571 2.563 1.00 0.00 C ATOM 70 NH1 ARG A 6 6.917 2.948 3.650 1.00 0.00 N ATOM 71 NH2 ARG A 6 6.648 4.522 1.980 1.00 0.00 N ATOM 0 H ARG A 6 13.273 2.020 -0.033 1.00 0.00 H new ATOM 0 HA ARG A 6 11.065 1.525 -1.881 1.00 0.00 H new ATOM 0 HB2 ARG A 6 9.392 2.033 -0.149 1.00 0.00 H new ATOM 0 HB3 ARG A 6 10.228 0.532 0.193 1.00 0.00 H new ATOM 0 HG2 ARG A 6 11.457 1.480 2.008 1.00 0.00 H new ATOM 0 HG3 ARG A 6 11.164 3.123 1.476 1.00 0.00 H new ATOM 0 HD2 ARG A 6 8.975 1.249 2.492 1.00 0.00 H new ATOM 0 HD3 ARG A 6 9.803 2.421 3.498 1.00 0.00 H new ATOM 0 HE ARG A 6 8.838 3.807 1.215 1.00 0.00 H new ATOM 0 HH11 ARG A 6 7.478 2.218 4.089 1.00 0.00 H new ATOM 0 HH12 ARG A 6 6.011 3.201 4.044 1.00 0.00 H new ATOM 0 HH21 ARG A 6 7.003 4.992 1.147 1.00 0.00 H new ATOM 0 HH22 ARG A 6 5.740 4.783 2.365 1.00 0.00 H new ATOM 85 N THR A 7 10.468 4.103 -1.566 1.00 0.00 N ATOM 86 CA THR A 7 10.328 5.550 -1.672 1.00 0.00 C ATOM 87 C THR A 7 9.354 6.022 -0.591 1.00 0.00 C ATOM 88 O THR A 7 8.553 5.241 -0.063 1.00 0.00 O ATOM 89 CB THR A 7 9.818 5.880 -3.096 1.00 0.00 C ATOM 90 OG1 THR A 7 10.516 5.119 -4.072 1.00 0.00 O ATOM 91 CG2 THR A 7 9.977 7.351 -3.489 1.00 0.00 C ATOM 0 H THR A 7 9.635 3.606 -1.880 1.00 0.00 H new ATOM 0 HA THR A 7 11.277 6.064 -1.519 1.00 0.00 H new ATOM 0 HB THR A 7 8.756 5.636 -3.069 1.00 0.00 H new ATOM 0 HG1 THR A 7 10.177 5.342 -4.964 1.00 0.00 H new ATOM 0 HG21 THR A 7 9.597 7.501 -4.499 1.00 0.00 H new ATOM 0 HG22 THR A 7 9.416 7.976 -2.794 1.00 0.00 H new ATOM 0 HG23 THR A 7 11.031 7.625 -3.454 1.00 0.00 H new ATOM 99 N ILE A 8 9.418 7.313 -0.277 1.00 0.00 N ATOM 100 CA ILE A 8 8.458 8.023 0.563 1.00 0.00 C ATOM 101 C ILE A 8 8.083 9.315 -0.178 1.00 0.00 C ATOM 102 O ILE A 8 8.818 9.737 -1.074 1.00 0.00 O ATOM 103 CB ILE A 8 9.025 8.276 1.989 1.00 0.00 C ATOM 104 CG1 ILE A 8 9.946 9.505 2.077 1.00 0.00 C ATOM 105 CG2 ILE A 8 9.772 7.044 2.538 1.00 0.00 C ATOM 106 CD1 ILE A 8 10.272 9.867 3.526 1.00 0.00 C ATOM 0 H ILE A 8 10.169 7.916 -0.613 1.00 0.00 H new ATOM 0 HA ILE A 8 7.561 7.426 0.726 1.00 0.00 H new ATOM 0 HB ILE A 8 8.147 8.475 2.604 1.00 0.00 H new ATOM 0 HG12 ILE A 8 10.871 9.306 1.535 1.00 0.00 H new ATOM 0 HG13 ILE A 8 9.467 10.354 1.589 1.00 0.00 H new ATOM 0 HG21 ILE A 8 10.152 7.264 3.536 1.00 0.00 H new ATOM 0 HG22 ILE A 8 9.088 6.197 2.588 1.00 0.00 H new ATOM 0 HG23 ILE A 8 10.605 6.800 1.878 1.00 0.00 H new ATOM 0 HD11 ILE A 8 10.925 10.740 3.545 1.00 0.00 H new ATOM 0 HD12 ILE A 8 9.349 10.092 4.061 1.00 0.00 H new ATOM 0 HD13 ILE A 8 10.775 9.028 4.006 1.00 0.00 H new ATOM 118 N TRP A 9 6.988 9.970 0.214 1.00 0.00 N ATOM 119 CA TRP A 9 6.583 11.258 -0.341 1.00 0.00 C ATOM 120 C TRP A 9 5.927 12.066 0.781 1.00 0.00 C ATOM 121 O TRP A 9 4.701 12.181 0.844 1.00 0.00 O ATOM 122 CB TRP A 9 5.696 11.049 -1.586 1.00 0.00 C ATOM 123 CG TRP A 9 5.916 12.015 -2.712 1.00 0.00 C ATOM 124 CD1 TRP A 9 6.376 11.657 -3.930 1.00 0.00 C ATOM 125 CD2 TRP A 9 5.730 13.469 -2.776 1.00 0.00 C ATOM 126 NE1 TRP A 9 6.443 12.757 -4.756 1.00 0.00 N ATOM 127 CE2 TRP A 9 6.056 13.905 -4.100 1.00 0.00 C ATOM 128 CE3 TRP A 9 5.328 14.470 -1.862 1.00 0.00 C ATOM 129 CZ2 TRP A 9 5.962 15.248 -4.498 1.00 0.00 C ATOM 130 CZ3 TRP A 9 5.263 15.826 -2.243 1.00 0.00 C ATOM 131 CH2 TRP A 9 5.565 16.214 -3.560 1.00 0.00 C ATOM 0 H TRP A 9 6.354 9.617 0.931 1.00 0.00 H new ATOM 0 HA TRP A 9 7.436 11.833 -0.701 1.00 0.00 H new ATOM 0 HB2 TRP A 9 5.861 10.039 -1.961 1.00 0.00 H new ATOM 0 HB3 TRP A 9 4.652 11.109 -1.279 1.00 0.00 H new ATOM 0 HD1 TRP A 9 6.652 10.653 -4.215 1.00 0.00 H new ATOM 0 HE1 TRP A 9 6.742 12.726 -5.731 1.00 0.00 H new ATOM 0 HE3 TRP A 9 5.066 14.191 -0.852 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 6.192 15.534 -5.514 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 4.979 16.573 -1.517 1.00 0.00 H new ATOM 0 HH2 TRP A 9 5.492 17.252 -3.849 1.00 0.00 H new ATOM 142 N VAL A 10 6.738 12.563 1.721 1.00 0.00 N ATOM 143 CA VAL A 10 6.229 13.239 2.921 1.00 0.00 C ATOM 144 C VAL A 10 6.835 14.633 3.082 1.00 0.00 C ATOM 145 O VAL A 10 7.882 14.958 2.515 1.00 0.00 O ATOM 146 CB VAL A 10 6.408 12.359 4.183 1.00 0.00 C ATOM 147 CG1 VAL A 10 5.892 10.926 3.983 1.00 0.00 C ATOM 148 CG2 VAL A 10 7.857 12.316 4.680 1.00 0.00 C ATOM 0 H VAL A 10 7.756 12.510 1.674 1.00 0.00 H new ATOM 0 HA VAL A 10 5.156 13.385 2.793 1.00 0.00 H new ATOM 0 HB VAL A 10 5.800 12.843 4.947 1.00 0.00 H new ATOM 0 HG11 VAL A 10 6.042 10.354 4.899 1.00 0.00 H new ATOM 0 HG12 VAL A 10 4.829 10.952 3.742 1.00 0.00 H new ATOM 0 HG13 VAL A 10 6.438 10.453 3.166 1.00 0.00 H new ATOM 0 HG21 VAL A 10 7.919 11.684 5.566 1.00 0.00 H new ATOM 0 HG22 VAL A 10 8.498 11.909 3.898 1.00 0.00 H new ATOM 0 HG23 VAL A 10 8.186 13.325 4.930 1.00 0.00 H new ATOM 158 N GLY A 11 6.169 15.438 3.904 1.00 0.00 N ATOM 159 CA GLY A 11 6.610 16.740 4.370 1.00 0.00 C ATOM 160 C GLY A 11 5.584 17.286 5.360 1.00 0.00 C ATOM 161 O GLY A 11 4.475 16.752 5.458 1.00 0.00 O ATOM 0 H GLY A 11 5.257 15.181 4.281 1.00 0.00 H new ATOM 0 HA2 GLY A 11 7.587 16.658 4.847 1.00 0.00 H new ATOM 0 HA3 GLY A 11 6.722 17.423 3.528 1.00 0.00 H new ATOM 165 N GLY A 12 5.958 18.326 6.112 1.00 0.00 N ATOM 166 CA GLY A 12 5.062 19.064 7.005 1.00 0.00 C ATOM 167 C GLY A 12 4.380 18.208 8.079 1.00 0.00 C ATOM 168 O GLY A 12 3.352 18.626 8.617 1.00 0.00 O ATOM 0 H GLY A 12 6.913 18.685 6.116 1.00 0.00 H new ATOM 0 HA2 GLY A 12 5.630 19.854 7.496 1.00 0.00 H new ATOM 0 HA3 GLY A 12 4.293 19.550 6.405 1.00 0.00 H new ATOM 172 N THR A 13 4.922 17.025 8.386 1.00 0.00 N ATOM 173 CA THR A 13 4.288 16.030 9.246 1.00 0.00 C ATOM 174 C THR A 13 5.360 15.383 10.137 1.00 0.00 C ATOM 175 O THR A 13 5.763 14.246 9.873 1.00 0.00 O ATOM 176 CB THR A 13 3.509 15.005 8.382 1.00 0.00 C ATOM 177 OG1 THR A 13 2.756 15.636 7.359 1.00 0.00 O ATOM 178 CG2 THR A 13 2.525 14.192 9.233 1.00 0.00 C ATOM 0 H THR A 13 5.833 16.730 8.034 1.00 0.00 H new ATOM 0 HA THR A 13 3.556 16.496 9.905 1.00 0.00 H new ATOM 0 HB THR A 13 4.265 14.355 7.941 1.00 0.00 H new ATOM 0 HG1 THR A 13 3.364 15.998 6.681 1.00 0.00 H new ATOM 0 HG21 THR A 13 1.995 13.483 8.598 1.00 0.00 H new ATOM 0 HG22 THR A 13 3.072 13.650 10.004 1.00 0.00 H new ATOM 0 HG23 THR A 13 1.808 14.865 9.703 1.00 0.00 H new ATOM 186 N PRO A 14 5.889 16.088 11.159 1.00 0.00 N ATOM 187 CA PRO A 14 6.807 15.520 12.149 1.00 0.00 C ATOM 188 C PRO A 14 6.380 14.140 12.663 1.00 0.00 C ATOM 189 O PRO A 14 7.225 13.278 12.894 1.00 0.00 O ATOM 190 CB PRO A 14 6.859 16.541 13.289 1.00 0.00 C ATOM 191 CG PRO A 14 6.609 17.867 12.575 1.00 0.00 C ATOM 192 CD PRO A 14 5.613 17.484 11.483 1.00 0.00 C ATOM 0 HA PRO A 14 7.783 15.347 11.696 1.00 0.00 H new ATOM 0 HB2 PRO A 14 6.100 16.341 14.045 1.00 0.00 H new ATOM 0 HB3 PRO A 14 7.824 16.531 13.796 1.00 0.00 H new ATOM 0 HG2 PRO A 14 6.199 18.618 13.250 1.00 0.00 H new ATOM 0 HG3 PRO A 14 7.527 18.280 12.157 1.00 0.00 H new ATOM 0 HD2 PRO A 14 4.587 17.609 11.829 1.00 0.00 H new ATOM 0 HD3 PRO A 14 5.733 18.119 10.605 1.00 0.00 H new ATOM 200 N GLU A 15 5.070 13.919 12.789 1.00 0.00 N ATOM 201 CA GLU A 15 4.443 12.721 13.331 1.00 0.00 C ATOM 202 C GLU A 15 4.673 11.485 12.450 1.00 0.00 C ATOM 203 O GLU A 15 4.352 10.372 12.869 1.00 0.00 O ATOM 204 CB GLU A 15 2.927 12.950 13.510 1.00 0.00 C ATOM 205 CG GLU A 15 2.540 14.128 14.425 1.00 0.00 C ATOM 206 CD GLU A 15 2.634 15.533 13.788 1.00 0.00 C ATOM 207 OE1 GLU A 15 2.891 15.660 12.570 1.00 0.00 O ATOM 208 OE2 GLU A 15 2.441 16.528 14.525 1.00 0.00 O ATOM 0 H GLU A 15 4.382 14.614 12.498 1.00 0.00 H new ATOM 0 HA GLU A 15 4.911 12.528 14.297 1.00 0.00 H new ATOM 0 HB2 GLU A 15 2.483 13.114 12.528 1.00 0.00 H new ATOM 0 HB3 GLU A 15 2.484 12.039 13.912 1.00 0.00 H new ATOM 0 HG2 GLU A 15 1.518 13.974 14.771 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.182 14.105 15.306 1.00 0.00 H new ATOM 215 N GLU A 16 5.215 11.657 11.242 1.00 0.00 N ATOM 216 CA GLU A 16 5.461 10.607 10.283 1.00 0.00 C ATOM 217 C GLU A 16 6.906 10.719 9.789 1.00 0.00 C ATOM 218 O GLU A 16 7.608 9.714 9.762 1.00 0.00 O ATOM 219 CB GLU A 16 4.404 10.753 9.176 1.00 0.00 C ATOM 220 CG GLU A 16 4.823 10.104 7.862 1.00 0.00 C ATOM 221 CD GLU A 16 3.646 10.008 6.875 1.00 0.00 C ATOM 222 OE1 GLU A 16 3.203 11.049 6.340 1.00 0.00 O ATOM 223 OE2 GLU A 16 3.149 8.885 6.631 1.00 0.00 O ATOM 0 H GLU A 16 5.502 12.575 10.903 1.00 0.00 H new ATOM 0 HA GLU A 16 5.365 9.607 10.705 1.00 0.00 H new ATOM 0 HB2 GLU A 16 3.469 10.306 9.513 1.00 0.00 H new ATOM 0 HB3 GLU A 16 4.208 11.812 9.006 1.00 0.00 H new ATOM 0 HG2 GLU A 16 5.630 10.682 7.411 1.00 0.00 H new ATOM 0 HG3 GLU A 16 5.216 9.106 8.058 1.00 0.00 H new ATOM 230 N LEU A 17 7.407 11.915 9.459 1.00 0.00 N ATOM 231 CA LEU A 17 8.746 12.062 8.899 1.00 0.00 C ATOM 232 C LEU A 17 9.819 11.725 9.926 1.00 0.00 C ATOM 233 O LEU A 17 10.875 11.252 9.524 1.00 0.00 O ATOM 234 CB LEU A 17 8.952 13.419 8.203 1.00 0.00 C ATOM 235 CG LEU A 17 9.076 14.609 9.162 1.00 0.00 C ATOM 236 CD1 LEU A 17 10.517 14.914 9.591 1.00 0.00 C ATOM 237 CD2 LEU A 17 8.488 15.873 8.524 1.00 0.00 C ATOM 0 H LEU A 17 6.901 12.793 9.572 1.00 0.00 H new ATOM 0 HA LEU A 17 8.851 11.326 8.102 1.00 0.00 H new ATOM 0 HB2 LEU A 17 9.852 13.367 7.590 1.00 0.00 H new ATOM 0 HB3 LEU A 17 8.116 13.598 7.527 1.00 0.00 H new ATOM 0 HG LEU A 17 8.520 14.320 10.054 1.00 0.00 H new ATOM 0 HD11 LEU A 17 10.522 15.768 10.268 1.00 0.00 H new ATOM 0 HD12 LEU A 17 10.937 14.046 10.099 1.00 0.00 H new ATOM 0 HD13 LEU A 17 11.117 15.145 8.711 1.00 0.00 H new ATOM 0 HD21 LEU A 17 8.584 16.709 9.217 1.00 0.00 H new ATOM 0 HD22 LEU A 17 9.027 16.101 7.604 1.00 0.00 H new ATOM 0 HD23 LEU A 17 7.435 15.709 8.296 1.00 0.00 H new ATOM 249 N LYS A 18 9.571 11.882 11.235 1.00 0.00 N ATOM 250 CA LYS A 18 10.513 11.392 12.246 1.00 0.00 C ATOM 251 C LYS A 18 10.548 9.865 12.246 1.00 0.00 C ATOM 252 O LYS A 18 11.624 9.283 12.360 1.00 0.00 O ATOM 253 CB LYS A 18 10.157 11.929 13.641 1.00 0.00 C ATOM 254 CG LYS A 18 10.433 13.437 13.758 1.00 0.00 C ATOM 255 CD LYS A 18 10.013 13.966 15.137 1.00 0.00 C ATOM 256 CE LYS A 18 10.322 15.461 15.316 1.00 0.00 C ATOM 257 NZ LYS A 18 11.776 15.747 15.428 1.00 0.00 N ATOM 0 H LYS A 18 8.740 12.337 11.612 1.00 0.00 H new ATOM 0 HA LYS A 18 11.507 11.761 11.991 1.00 0.00 H new ATOM 0 HB2 LYS A 18 9.105 11.735 13.848 1.00 0.00 H new ATOM 0 HB3 LYS A 18 10.734 11.394 14.395 1.00 0.00 H new ATOM 0 HG2 LYS A 18 11.494 13.630 13.598 1.00 0.00 H new ATOM 0 HG3 LYS A 18 9.890 13.972 12.978 1.00 0.00 H new ATOM 0 HD2 LYS A 18 8.945 13.801 15.275 1.00 0.00 H new ATOM 0 HD3 LYS A 18 10.527 13.397 15.912 1.00 0.00 H new ATOM 0 HE2 LYS A 18 9.913 16.014 14.470 1.00 0.00 H new ATOM 0 HE3 LYS A 18 9.816 15.826 16.210 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 11.920 16.770 15.547 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 12.166 15.244 16.251 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 12.260 15.427 14.565 1.00 0.00 H new ATOM 271 N LYS A 19 9.401 9.198 12.078 1.00 0.00 N ATOM 272 CA LYS A 19 9.343 7.736 12.030 1.00 0.00 C ATOM 273 C LYS A 19 10.013 7.236 10.756 1.00 0.00 C ATOM 274 O LYS A 19 10.778 6.280 10.808 1.00 0.00 O ATOM 275 CB LYS A 19 7.887 7.245 12.110 1.00 0.00 C ATOM 276 CG LYS A 19 7.213 7.626 13.437 1.00 0.00 C ATOM 277 CD LYS A 19 5.709 7.335 13.391 1.00 0.00 C ATOM 278 CE LYS A 19 5.047 7.814 14.690 1.00 0.00 C ATOM 279 NZ LYS A 19 3.616 8.144 14.491 1.00 0.00 N ATOM 0 H LYS A 19 8.494 9.653 11.972 1.00 0.00 H new ATOM 0 HA LYS A 19 9.878 7.334 12.890 1.00 0.00 H new ATOM 0 HB2 LYS A 19 7.318 7.668 11.282 1.00 0.00 H new ATOM 0 HB3 LYS A 19 7.865 6.162 11.992 1.00 0.00 H new ATOM 0 HG2 LYS A 19 7.670 7.069 14.255 1.00 0.00 H new ATOM 0 HG3 LYS A 19 7.376 8.684 13.642 1.00 0.00 H new ATOM 0 HD2 LYS A 19 5.258 7.838 12.535 1.00 0.00 H new ATOM 0 HD3 LYS A 19 5.540 6.266 13.258 1.00 0.00 H new ATOM 0 HE2 LYS A 19 5.139 7.039 15.451 1.00 0.00 H new ATOM 0 HE3 LYS A 19 5.574 8.692 15.064 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 3.172 8.332 15.412 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 3.535 8.988 13.888 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 3.136 7.344 14.032 1.00 0.00 H new ATOM 293 N LEU A 20 9.774 7.886 9.614 1.00 0.00 N ATOM 294 CA LEU A 20 10.413 7.507 8.356 1.00 0.00 C ATOM 295 C LEU A 20 11.908 7.834 8.394 1.00 0.00 C ATOM 296 O LEU A 20 12.706 7.055 7.878 1.00 0.00 O ATOM 297 CB LEU A 20 9.700 8.152 7.152 1.00 0.00 C ATOM 298 CG LEU A 20 8.219 7.728 6.994 1.00 0.00 C ATOM 299 CD1 LEU A 20 7.611 8.356 5.747 1.00 0.00 C ATOM 300 CD2 LEU A 20 8.026 6.207 6.922 1.00 0.00 C ATOM 0 H LEU A 20 9.139 8.681 9.537 1.00 0.00 H new ATOM 0 HA LEU A 20 10.320 6.428 8.230 1.00 0.00 H new ATOM 0 HB2 LEU A 20 9.748 9.236 7.253 1.00 0.00 H new ATOM 0 HB3 LEU A 20 10.240 7.893 6.242 1.00 0.00 H new ATOM 0 HG LEU A 20 7.713 8.086 7.891 1.00 0.00 H new ATOM 0 HD11 LEU A 20 6.570 8.046 5.654 1.00 0.00 H new ATOM 0 HD12 LEU A 20 7.660 9.442 5.826 1.00 0.00 H new ATOM 0 HD13 LEU A 20 8.167 8.030 4.868 1.00 0.00 H new ATOM 0 HD21 LEU A 20 6.966 5.980 6.812 1.00 0.00 H new ATOM 0 HD22 LEU A 20 8.573 5.811 6.066 1.00 0.00 H new ATOM 0 HD23 LEU A 20 8.402 5.749 7.837 1.00 0.00 H new ATOM 312 N LYS A 21 12.324 8.923 9.054 1.00 0.00 N ATOM 313 CA LYS A 21 13.752 9.163 9.310 1.00 0.00 C ATOM 314 C LYS A 21 14.342 8.037 10.162 1.00 0.00 C ATOM 315 O LYS A 21 15.434 7.558 9.857 1.00 0.00 O ATOM 316 CB LYS A 21 13.951 10.548 9.956 1.00 0.00 C ATOM 317 CG LYS A 21 15.402 10.912 10.316 1.00 0.00 C ATOM 318 CD LYS A 21 16.378 10.831 9.130 1.00 0.00 C ATOM 319 CE LYS A 21 17.710 11.502 9.493 1.00 0.00 C ATOM 320 NZ LYS A 21 18.682 11.479 8.369 1.00 0.00 N ATOM 0 H LYS A 21 11.701 9.645 9.417 1.00 0.00 H new ATOM 0 HA LYS A 21 14.291 9.163 8.363 1.00 0.00 H new ATOM 0 HB2 LYS A 21 13.564 11.306 9.275 1.00 0.00 H new ATOM 0 HB3 LYS A 21 13.348 10.596 10.863 1.00 0.00 H new ATOM 0 HG2 LYS A 21 15.422 11.923 10.722 1.00 0.00 H new ATOM 0 HG3 LYS A 21 15.748 10.245 11.105 1.00 0.00 H new ATOM 0 HD2 LYS A 21 16.549 9.789 8.861 1.00 0.00 H new ATOM 0 HD3 LYS A 21 15.943 11.318 8.257 1.00 0.00 H new ATOM 0 HE2 LYS A 21 17.525 12.535 9.788 1.00 0.00 H new ATOM 0 HE3 LYS A 21 18.145 10.997 10.356 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 19.565 11.944 8.664 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 18.882 10.494 8.103 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 18.281 11.984 7.553 1.00 0.00 H new ATOM 334 N GLU A 22 13.639 7.581 11.197 1.00 0.00 N ATOM 335 CA GLU A 22 14.094 6.458 12.008 1.00 0.00 C ATOM 336 C GLU A 22 14.192 5.191 11.147 1.00 0.00 C ATOM 337 O GLU A 22 15.149 4.441 11.282 1.00 0.00 O ATOM 338 CB GLU A 22 13.164 6.269 13.220 1.00 0.00 C ATOM 339 CG GLU A 22 13.741 5.339 14.297 1.00 0.00 C ATOM 340 CD GLU A 22 14.900 5.989 15.075 1.00 0.00 C ATOM 341 OE1 GLU A 22 16.073 5.850 14.663 1.00 0.00 O ATOM 342 OE2 GLU A 22 14.647 6.628 16.123 1.00 0.00 O ATOM 0 H GLU A 22 12.747 7.976 11.494 1.00 0.00 H new ATOM 0 HA GLU A 22 15.092 6.666 12.394 1.00 0.00 H new ATOM 0 HB2 GLU A 22 12.958 7.243 13.665 1.00 0.00 H new ATOM 0 HB3 GLU A 22 12.211 5.867 12.877 1.00 0.00 H new ATOM 0 HG2 GLU A 22 12.951 5.060 14.994 1.00 0.00 H new ATOM 0 HG3 GLU A 22 14.092 4.419 13.829 1.00 0.00 H new ATOM 349 N GLU A 23 13.265 4.970 10.212 1.00 0.00 N ATOM 350 CA GLU A 23 13.289 3.843 9.283 1.00 0.00 C ATOM 351 C GLU A 23 14.533 3.906 8.392 1.00 0.00 C ATOM 352 O GLU A 23 15.194 2.886 8.194 1.00 0.00 O ATOM 353 CB GLU A 23 12.000 3.841 8.440 1.00 0.00 C ATOM 354 CG GLU A 23 11.713 2.489 7.773 1.00 0.00 C ATOM 355 CD GLU A 23 11.061 1.490 8.743 1.00 0.00 C ATOM 356 OE1 GLU A 23 11.752 0.977 9.651 1.00 0.00 O ATOM 357 OE2 GLU A 23 9.852 1.196 8.593 1.00 0.00 O ATOM 0 H GLU A 23 12.461 5.583 10.079 1.00 0.00 H new ATOM 0 HA GLU A 23 13.336 2.912 9.849 1.00 0.00 H new ATOM 0 HB2 GLU A 23 11.157 4.110 9.077 1.00 0.00 H new ATOM 0 HB3 GLU A 23 12.076 4.609 7.670 1.00 0.00 H new ATOM 0 HG2 GLU A 23 11.058 2.641 6.915 1.00 0.00 H new ATOM 0 HG3 GLU A 23 12.644 2.069 7.392 1.00 0.00 H new ATOM 364 N ALA A 24 14.900 5.097 7.905 1.00 0.00 N ATOM 365 CA ALA A 24 16.126 5.296 7.142 1.00 0.00 C ATOM 366 C ALA A 24 17.344 4.917 7.980 1.00 0.00 C ATOM 367 O ALA A 24 18.219 4.191 7.513 1.00 0.00 O ATOM 368 CB ALA A 24 16.229 6.751 6.672 1.00 0.00 C ATOM 0 H ALA A 24 14.351 5.947 8.032 1.00 0.00 H new ATOM 0 HA ALA A 24 16.098 4.649 6.265 1.00 0.00 H new ATOM 0 HB1 ALA A 24 17.149 6.885 6.104 1.00 0.00 H new ATOM 0 HB2 ALA A 24 15.374 6.991 6.040 1.00 0.00 H new ATOM 0 HB3 ALA A 24 16.237 7.413 7.538 1.00 0.00 H new ATOM 374 N LYS A 25 17.385 5.366 9.236 1.00 0.00 N ATOM 375 CA LYS A 25 18.468 5.034 10.156 1.00 0.00 C ATOM 376 C LYS A 25 18.472 3.538 10.489 1.00 0.00 C ATOM 377 O LYS A 25 19.548 2.974 10.695 1.00 0.00 O ATOM 378 CB LYS A 25 18.338 5.895 11.423 1.00 0.00 C ATOM 379 CG LYS A 25 18.618 7.385 11.137 1.00 0.00 C ATOM 380 CD LYS A 25 18.112 8.320 12.247 1.00 0.00 C ATOM 381 CE LYS A 25 18.678 8.024 13.647 1.00 0.00 C ATOM 382 NZ LYS A 25 20.138 8.277 13.755 1.00 0.00 N ATOM 0 H LYS A 25 16.669 5.969 9.641 1.00 0.00 H new ATOM 0 HA LYS A 25 19.424 5.253 9.679 1.00 0.00 H new ATOM 0 HB2 LYS A 25 17.334 5.787 11.834 1.00 0.00 H new ATOM 0 HB3 LYS A 25 19.034 5.534 12.180 1.00 0.00 H new ATOM 0 HG2 LYS A 25 19.691 7.529 11.011 1.00 0.00 H new ATOM 0 HG3 LYS A 25 18.146 7.662 10.194 1.00 0.00 H new ATOM 0 HD2 LYS A 25 18.361 9.347 11.979 1.00 0.00 H new ATOM 0 HD3 LYS A 25 17.025 8.256 12.289 1.00 0.00 H new ATOM 0 HE2 LYS A 25 18.155 8.637 14.380 1.00 0.00 H new ATOM 0 HE3 LYS A 25 18.477 6.983 13.900 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 20.458 8.059 14.720 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 20.646 7.673 13.078 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 20.334 9.276 13.543 1.00 0.00 H new ATOM 396 N LYS A 26 17.306 2.882 10.539 1.00 0.00 N ATOM 397 CA LYS A 26 17.197 1.491 10.984 1.00 0.00 C ATOM 398 C LYS A 26 17.563 0.531 9.857 1.00 0.00 C ATOM 399 O LYS A 26 18.366 -0.377 10.067 1.00 0.00 O ATOM 400 CB LYS A 26 15.761 1.221 11.470 1.00 0.00 C ATOM 401 CG LYS A 26 15.633 -0.102 12.246 1.00 0.00 C ATOM 402 CD LYS A 26 14.168 -0.557 12.339 1.00 0.00 C ATOM 403 CE LYS A 26 13.762 -1.308 11.060 1.00 0.00 C ATOM 404 NZ LYS A 26 12.294 -1.405 10.903 1.00 0.00 N ATOM 0 H LYS A 26 16.415 3.301 10.272 1.00 0.00 H new ATOM 0 HA LYS A 26 17.895 1.327 11.805 1.00 0.00 H new ATOM 0 HB2 LYS A 26 15.437 2.044 12.108 1.00 0.00 H new ATOM 0 HB3 LYS A 26 15.090 1.200 10.612 1.00 0.00 H new ATOM 0 HG2 LYS A 26 16.225 -0.873 11.753 1.00 0.00 H new ATOM 0 HG3 LYS A 26 16.042 0.021 13.249 1.00 0.00 H new ATOM 0 HD2 LYS A 26 14.035 -1.203 13.207 1.00 0.00 H new ATOM 0 HD3 LYS A 26 13.520 0.307 12.483 1.00 0.00 H new ATOM 0 HE2 LYS A 26 14.184 -0.799 10.194 1.00 0.00 H new ATOM 0 HE3 LYS A 26 14.189 -2.311 11.080 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 12.045 -2.348 10.542 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 11.836 -1.255 11.824 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 11.968 -0.680 10.232 1.00 0.00 H new ATOM 418 N ALA A 27 16.983 0.732 8.670 1.00 0.00 N ATOM 419 CA ALA A 27 17.046 -0.212 7.556 1.00 0.00 C ATOM 420 C ALA A 27 17.888 0.302 6.382 1.00 0.00 C ATOM 421 O ALA A 27 17.893 -0.328 5.325 1.00 0.00 O ATOM 422 CB ALA A 27 15.610 -0.550 7.123 1.00 0.00 C ATOM 0 H ALA A 27 16.447 1.573 8.455 1.00 0.00 H new ATOM 0 HA ALA A 27 17.554 -1.115 7.894 1.00 0.00 H new ATOM 0 HB1 ALA A 27 15.637 -1.254 6.291 1.00 0.00 H new ATOM 0 HB2 ALA A 27 15.073 -0.997 7.960 1.00 0.00 H new ATOM 0 HB3 ALA A 27 15.100 0.361 6.810 1.00 0.00 H new ATOM 428 N ASN A 28 18.579 1.439 6.540 1.00 0.00 N ATOM 429 CA ASN A 28 19.414 2.113 5.533 1.00 0.00 C ATOM 430 C ASN A 28 18.629 2.655 4.328 1.00 0.00 C ATOM 431 O ASN A 28 19.231 3.167 3.383 1.00 0.00 O ATOM 432 CB ASN A 28 20.560 1.199 5.064 1.00 0.00 C ATOM 433 CG ASN A 28 21.684 1.972 4.373 1.00 0.00 C ATOM 434 OD1 ASN A 28 22.141 3.005 4.859 1.00 0.00 O ATOM 435 ND2 ASN A 28 22.175 1.488 3.243 1.00 0.00 N ATOM 0 H ASN A 28 18.570 1.944 7.426 1.00 0.00 H new ATOM 0 HA ASN A 28 19.830 2.985 6.037 1.00 0.00 H new ATOM 0 HB2 ASN A 28 20.967 0.663 5.922 1.00 0.00 H new ATOM 0 HB3 ASN A 28 20.165 0.450 4.378 1.00 0.00 H new ATOM 0 HD21 ASN A 28 22.938 1.972 2.769 1.00 0.00 H new ATOM 0 HD22 ASN A 28 21.791 0.631 2.846 1.00 0.00 H new ATOM 442 N ILE A 29 17.301 2.505 4.314 1.00 0.00 N ATOM 443 CA ILE A 29 16.480 2.844 3.160 1.00 0.00 C ATOM 444 C ILE A 29 16.553 4.344 2.843 1.00 0.00 C ATOM 445 O ILE A 29 16.731 5.184 3.728 1.00 0.00 O ATOM 446 CB ILE A 29 15.046 2.277 3.315 1.00 0.00 C ATOM 447 CG1 ILE A 29 14.254 2.632 4.598 1.00 0.00 C ATOM 448 CG2 ILE A 29 15.149 0.742 3.297 1.00 0.00 C ATOM 449 CD1 ILE A 29 13.709 4.055 4.672 1.00 0.00 C ATOM 0 H ILE A 29 16.769 2.144 5.106 1.00 0.00 H new ATOM 0 HA ILE A 29 16.885 2.355 2.274 1.00 0.00 H new ATOM 0 HB ILE A 29 14.496 2.738 2.495 1.00 0.00 H new ATOM 0 HG12 ILE A 29 13.418 1.938 4.689 1.00 0.00 H new ATOM 0 HG13 ILE A 29 14.902 2.466 5.459 1.00 0.00 H new ATOM 0 HG21 ILE A 29 14.154 0.309 3.404 1.00 0.00 H new ATOM 0 HG22 ILE A 29 15.586 0.418 2.352 1.00 0.00 H new ATOM 0 HG23 ILE A 29 15.780 0.410 4.121 1.00 0.00 H new ATOM 0 HD11 ILE A 29 13.173 4.191 5.611 1.00 0.00 H new ATOM 0 HD12 ILE A 29 14.535 4.764 4.619 1.00 0.00 H new ATOM 0 HD13 ILE A 29 13.029 4.228 3.838 1.00 0.00 H new ATOM 461 N ARG A 30 16.452 4.672 1.552 1.00 0.00 N ATOM 462 CA ARG A 30 16.396 6.057 1.090 1.00 0.00 C ATOM 463 C ARG A 30 15.087 6.695 1.545 1.00 0.00 C ATOM 464 O ARG A 30 14.058 6.025 1.645 1.00 0.00 O ATOM 465 CB ARG A 30 16.599 6.128 -0.438 1.00 0.00 C ATOM 466 CG ARG A 30 15.553 5.349 -1.253 1.00 0.00 C ATOM 467 CD ARG A 30 15.903 5.325 -2.747 1.00 0.00 C ATOM 468 NE ARG A 30 15.038 4.387 -3.483 1.00 0.00 N ATOM 469 CZ ARG A 30 13.767 4.615 -3.836 1.00 0.00 C ATOM 470 NH1 ARG A 30 13.226 5.820 -3.700 1.00 0.00 N ATOM 471 NH2 ARG A 30 13.016 3.637 -4.326 1.00 0.00 N ATOM 0 H ARG A 30 16.407 3.984 0.800 1.00 0.00 H new ATOM 0 HA ARG A 30 17.210 6.629 1.535 1.00 0.00 H new ATOM 0 HB2 ARG A 30 16.578 7.173 -0.747 1.00 0.00 H new ATOM 0 HB3 ARG A 30 17.590 5.744 -0.679 1.00 0.00 H new ATOM 0 HG2 ARG A 30 15.486 4.328 -0.878 1.00 0.00 H new ATOM 0 HG3 ARG A 30 14.572 5.804 -1.116 1.00 0.00 H new ATOM 0 HD2 ARG A 30 15.796 6.326 -3.164 1.00 0.00 H new ATOM 0 HD3 ARG A 30 16.947 5.037 -2.874 1.00 0.00 H new ATOM 0 HE ARG A 30 15.442 3.488 -3.746 1.00 0.00 H new ATOM 0 HH11 ARG A 30 13.780 6.588 -3.322 1.00 0.00 H new ATOM 0 HH12 ARG A 30 12.256 5.977 -3.974 1.00 0.00 H new ATOM 0 HH21 ARG A 30 13.406 2.701 -4.437 1.00 0.00 H new ATOM 0 HH22 ARG A 30 12.049 3.821 -4.592 1.00 0.00 H new ATOM 485 N VAL A 31 15.133 8.001 1.777 1.00 0.00 N ATOM 486 CA VAL A 31 13.996 8.830 2.156 1.00 0.00 C ATOM 487 C VAL A 31 14.170 10.193 1.489 1.00 0.00 C ATOM 488 O VAL A 31 15.297 10.627 1.230 1.00 0.00 O ATOM 489 CB VAL A 31 13.876 8.958 3.694 1.00 0.00 C ATOM 490 CG1 VAL A 31 13.352 7.659 4.321 1.00 0.00 C ATOM 491 CG2 VAL A 31 15.192 9.351 4.389 1.00 0.00 C ATOM 0 H VAL A 31 16.000 8.533 1.703 1.00 0.00 H new ATOM 0 HA VAL A 31 13.068 8.368 1.819 1.00 0.00 H new ATOM 0 HB VAL A 31 13.165 9.769 3.855 1.00 0.00 H new ATOM 0 HG11 VAL A 31 13.279 7.780 5.402 1.00 0.00 H new ATOM 0 HG12 VAL A 31 12.367 7.430 3.914 1.00 0.00 H new ATOM 0 HG13 VAL A 31 14.037 6.843 4.093 1.00 0.00 H new ATOM 0 HG21 VAL A 31 15.029 9.421 5.464 1.00 0.00 H new ATOM 0 HG22 VAL A 31 15.951 8.595 4.186 1.00 0.00 H new ATOM 0 HG23 VAL A 31 15.530 10.315 4.010 1.00 0.00 H new ATOM 501 N THR A 32 13.048 10.862 1.239 1.00 0.00 N ATOM 502 CA THR A 32 13.009 12.166 0.586 1.00 0.00 C ATOM 503 C THR A 32 11.930 12.990 1.290 1.00 0.00 C ATOM 504 O THR A 32 10.797 12.528 1.443 1.00 0.00 O ATOM 505 CB THR A 32 12.730 11.994 -0.924 1.00 0.00 C ATOM 506 OG1 THR A 32 13.557 10.985 -1.486 1.00 0.00 O ATOM 507 CG2 THR A 32 12.974 13.299 -1.691 1.00 0.00 C ATOM 0 H THR A 32 12.125 10.507 1.489 1.00 0.00 H new ATOM 0 HA THR A 32 13.965 12.685 0.663 1.00 0.00 H new ATOM 0 HB THR A 32 11.682 11.707 -1.016 1.00 0.00 H new ATOM 0 HG1 THR A 32 13.360 10.895 -2.442 1.00 0.00 H new ATOM 0 HG21 THR A 32 12.768 13.143 -2.750 1.00 0.00 H new ATOM 0 HG22 THR A 32 12.315 14.077 -1.305 1.00 0.00 H new ATOM 0 HG23 THR A 32 14.012 13.607 -1.565 1.00 0.00 H new ATOM 515 N PHE A 33 12.284 14.194 1.739 1.00 0.00 N ATOM 516 CA PHE A 33 11.444 15.022 2.594 1.00 0.00 C ATOM 517 C PHE A 33 11.206 16.337 1.856 1.00 0.00 C ATOM 518 O PHE A 33 12.097 17.184 1.767 1.00 0.00 O ATOM 519 CB PHE A 33 12.120 15.214 3.964 1.00 0.00 C ATOM 520 CG PHE A 33 12.406 13.929 4.729 1.00 0.00 C ATOM 521 CD1 PHE A 33 11.342 13.135 5.193 1.00 0.00 C ATOM 522 CD2 PHE A 33 13.732 13.533 5.002 1.00 0.00 C ATOM 523 CE1 PHE A 33 11.592 11.973 5.944 1.00 0.00 C ATOM 524 CE2 PHE A 33 13.983 12.364 5.745 1.00 0.00 C ATOM 525 CZ PHE A 33 12.912 11.588 6.223 1.00 0.00 C ATOM 0 H PHE A 33 13.180 14.626 1.513 1.00 0.00 H new ATOM 0 HA PHE A 33 10.481 14.554 2.796 1.00 0.00 H new ATOM 0 HB2 PHE A 33 13.059 15.748 3.817 1.00 0.00 H new ATOM 0 HB3 PHE A 33 11.485 15.851 4.579 1.00 0.00 H new ATOM 0 HD1 PHE A 33 10.324 13.420 4.971 1.00 0.00 H new ATOM 0 HD2 PHE A 33 14.557 14.128 4.640 1.00 0.00 H new ATOM 0 HE1 PHE A 33 10.768 11.377 6.306 1.00 0.00 H new ATOM 0 HE2 PHE A 33 15.000 12.063 5.948 1.00 0.00 H new ATOM 0 HZ PHE A 33 13.105 10.698 6.803 1.00 0.00 H new ATOM 535 N TRP A 34 10.019 16.473 1.263 1.00 0.00 N ATOM 536 CA TRP A 34 9.658 17.619 0.432 1.00 0.00 C ATOM 537 C TRP A 34 9.467 18.894 1.249 1.00 0.00 C ATOM 538 O TRP A 34 9.766 19.989 0.772 1.00 0.00 O ATOM 539 CB TRP A 34 8.371 17.292 -0.341 1.00 0.00 C ATOM 540 CG TRP A 34 8.647 16.724 -1.692 1.00 0.00 C ATOM 541 CD1 TRP A 34 8.700 17.465 -2.815 1.00 0.00 C ATOM 542 CD2 TRP A 34 8.986 15.361 -2.094 1.00 0.00 C ATOM 543 NE1 TRP A 34 9.067 16.674 -3.884 1.00 0.00 N ATOM 544 CE2 TRP A 34 9.271 15.365 -3.495 1.00 0.00 C ATOM 545 CE3 TRP A 34 9.103 14.128 -1.419 1.00 0.00 C ATOM 546 CZ2 TRP A 34 9.668 14.209 -4.183 1.00 0.00 C ATOM 547 CZ3 TRP A 34 9.488 12.962 -2.105 1.00 0.00 C ATOM 548 CH2 TRP A 34 9.774 12.998 -3.481 1.00 0.00 C ATOM 0 H TRP A 34 9.274 15.782 1.348 1.00 0.00 H new ATOM 0 HA TRP A 34 10.480 17.805 -0.259 1.00 0.00 H new ATOM 0 HB2 TRP A 34 7.776 16.582 0.234 1.00 0.00 H new ATOM 0 HB3 TRP A 34 7.774 18.198 -0.446 1.00 0.00 H new ATOM 0 HD1 TRP A 34 8.487 18.522 -2.871 1.00 0.00 H new ATOM 0 HE1 TRP A 34 9.174 17.013 -4.840 1.00 0.00 H new ATOM 0 HE3 TRP A 34 8.894 14.079 -0.361 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 9.889 14.250 -5.239 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 9.565 12.028 -1.568 1.00 0.00 H new ATOM 0 HH2 TRP A 34 10.074 12.097 -3.996 1.00 0.00 H new ATOM 559 N GLY A 35 8.951 18.747 2.470 1.00 0.00 N ATOM 560 CA GLY A 35 8.508 19.879 3.280 1.00 0.00 C ATOM 561 C GLY A 35 7.295 20.566 2.637 1.00 0.00 C ATOM 562 O GLY A 35 7.120 21.777 2.795 1.00 0.00 O ATOM 0 H GLY A 35 8.829 17.841 2.923 1.00 0.00 H new ATOM 0 HA2 GLY A 35 8.249 19.536 4.282 1.00 0.00 H new ATOM 0 HA3 GLY A 35 9.322 20.595 3.389 1.00 0.00 H new ATOM 566 N ASP A 36 6.502 19.813 1.862 1.00 0.00 N ATOM 567 CA ASP A 36 5.333 20.300 1.132 1.00 0.00 C ATOM 568 C ASP A 36 4.332 20.971 2.073 1.00 0.00 C ATOM 569 O ASP A 36 4.015 20.386 3.131 1.00 0.00 O ATOM 570 CB ASP A 36 4.649 19.158 0.375 1.00 0.00 C ATOM 571 CG ASP A 36 3.331 19.648 -0.249 1.00 0.00 C ATOM 572 OD1 ASP A 36 3.376 20.383 -1.261 1.00 0.00 O ATOM 573 OD2 ASP A 36 2.244 19.281 0.251 1.00 0.00 O ATOM 574 OXT ASP A 36 3.873 22.086 1.757 1.00 0.00 O ATOM 0 H ASP A 36 6.666 18.816 1.724 1.00 0.00 H new ATOM 0 HA ASP A 36 5.682 21.041 0.413 1.00 0.00 H new ATOM 0 HB2 ASP A 36 5.311 18.781 -0.405 1.00 0.00 H new ATOM 0 HB3 ASP A 36 4.452 18.329 1.054 1.00 0.00 H new TER 579 ASP A 36