USER MOD reduce.3.24.130724 H: found=0, std=0, add=238, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 241 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 658 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 665 SER OG : rot -27:sc= 0.27 USER MOD Single : A 667 LYS NZ :NH3+ 148:sc= 0 (180deg=-0.00425) USER MOD Single : A 668 ASN : amide:sc= -2.27 K(o=-2.3,f=-1.2) USER MOD Single : A 671 ASN : amide:sc= -5.41! C(o=-5.4!,f=-7.7!) USER MOD Single : A 674 ASN : amide:sc= -1.96 K(o=-2,f=-3.1!) USER MOD Single : A 676 THR OG1 : rot 103:sc= 0.122 USER MOD Single : A 677 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 681 TYR OH : rot 180:sc= 0 USER MOD Single : A 683 LYS NZ :NH3+ 154:sc= 0 (180deg=-0.00826) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 657 18.513 -7.119 -1.203 1.00 0.00 N ATOM 2 CA GLU A 657 17.840 -7.114 0.128 1.00 0.00 C ATOM 3 C GLU A 657 17.281 -5.722 0.434 1.00 0.00 C ATOM 4 O GLU A 657 17.987 -4.733 0.381 1.00 0.00 O ATOM 5 CB GLU A 657 18.937 -7.482 1.127 1.00 0.00 C ATOM 6 CG GLU A 657 18.917 -8.992 1.375 1.00 0.00 C ATOM 7 CD GLU A 657 20.049 -9.368 2.333 1.00 0.00 C ATOM 8 OE1 GLU A 657 21.193 -9.115 1.994 1.00 0.00 O ATOM 9 OE2 GLU A 657 19.752 -9.902 3.389 1.00 0.00 O ATOM 0 HA GLU A 657 17.001 -7.808 0.169 1.00 0.00 H new ATOM 0 HB2 GLU A 657 19.911 -7.179 0.742 1.00 0.00 H new ATOM 0 HB3 GLU A 657 18.784 -6.947 2.064 1.00 0.00 H new ATOM 0 HG2 GLU A 657 17.957 -9.289 1.796 1.00 0.00 H new ATOM 0 HG3 GLU A 657 19.031 -9.527 0.432 1.00 0.00 H new ATOM 18 N LYS A 658 16.015 -5.637 0.754 1.00 0.00 N ATOM 19 CA LYS A 658 15.400 -4.310 1.066 1.00 0.00 C ATOM 20 C LYS A 658 15.683 -3.310 -0.061 1.00 0.00 C ATOM 21 O LYS A 658 16.044 -3.685 -1.159 1.00 0.00 O ATOM 22 CB LYS A 658 16.066 -3.855 2.367 1.00 0.00 C ATOM 23 CG LYS A 658 15.771 -4.870 3.474 1.00 0.00 C ATOM 24 CD LYS A 658 16.443 -4.419 4.772 1.00 0.00 C ATOM 25 CE LYS A 658 17.890 -4.919 4.800 1.00 0.00 C ATOM 26 NZ LYS A 658 18.342 -4.707 6.202 1.00 0.00 N ATOM 0 H LYS A 658 15.378 -6.432 0.813 1.00 0.00 H new ATOM 0 HA LYS A 658 14.316 -4.375 1.165 1.00 0.00 H new ATOM 0 HB2 LYS A 658 17.142 -3.760 2.223 1.00 0.00 H new ATOM 0 HB3 LYS A 658 15.695 -2.871 2.653 1.00 0.00 H new ATOM 0 HG2 LYS A 658 14.695 -4.961 3.622 1.00 0.00 H new ATOM 0 HG3 LYS A 658 16.137 -5.855 3.186 1.00 0.00 H new ATOM 0 HD2 LYS A 658 16.422 -3.332 4.846 1.00 0.00 H new ATOM 0 HD3 LYS A 658 15.896 -4.808 5.631 1.00 0.00 H new ATOM 0 HE2 LYS A 658 17.950 -5.971 4.521 1.00 0.00 H new ATOM 0 HE3 LYS A 658 18.513 -4.366 4.096 1.00 0.00 H new ATOM 0 HZ1 LYS A 658 19.327 -5.026 6.301 1.00 0.00 H new ATOM 0 HZ2 LYS A 658 18.280 -3.696 6.438 1.00 0.00 H new ATOM 0 HZ3 LYS A 658 17.735 -5.251 6.848 1.00 0.00 H new ATOM 40 N ASP A 659 15.518 -2.041 0.204 1.00 0.00 N ATOM 41 CA ASP A 659 15.775 -1.014 -0.850 1.00 0.00 C ATOM 42 C ASP A 659 17.222 -1.109 -1.341 1.00 0.00 C ATOM 43 O ASP A 659 17.996 -1.918 -0.867 1.00 0.00 O ATOM 44 CB ASP A 659 15.532 0.331 -0.161 1.00 0.00 C ATOM 45 CG ASP A 659 14.156 0.868 -0.558 1.00 0.00 C ATOM 46 OD1 ASP A 659 13.866 0.884 -1.744 1.00 0.00 O ATOM 47 OD2 ASP A 659 13.414 1.255 0.330 1.00 0.00 O ATOM 0 H ASP A 659 15.216 -1.670 1.105 1.00 0.00 H new ATOM 0 HA ASP A 659 15.134 -1.149 -1.721 1.00 0.00 H new ATOM 0 HB2 ASP A 659 15.589 0.213 0.921 1.00 0.00 H new ATOM 0 HB3 ASP A 659 16.307 1.042 -0.445 1.00 0.00 H new ATOM 52 N LEU A 660 17.593 -0.286 -2.286 1.00 0.00 N ATOM 53 CA LEU A 660 18.991 -0.326 -2.807 1.00 0.00 C ATOM 54 C LEU A 660 19.871 0.655 -2.035 1.00 0.00 C ATOM 55 O LEU A 660 21.074 0.503 -1.958 1.00 0.00 O ATOM 56 CB LEU A 660 18.883 0.083 -4.276 1.00 0.00 C ATOM 57 CG LEU A 660 18.057 -0.956 -5.040 1.00 0.00 C ATOM 58 CD1 LEU A 660 16.652 -0.405 -5.298 1.00 0.00 C ATOM 59 CD2 LEU A 660 18.735 -1.263 -6.378 1.00 0.00 C ATOM 0 H LEU A 660 16.989 0.412 -2.719 1.00 0.00 H new ATOM 0 HA LEU A 660 19.444 -1.311 -2.695 1.00 0.00 H new ATOM 0 HB2 LEU A 660 18.416 1.065 -4.357 1.00 0.00 H new ATOM 0 HB3 LEU A 660 19.877 0.166 -4.715 1.00 0.00 H new ATOM 0 HG LEU A 660 17.987 -1.869 -4.448 1.00 0.00 H new ATOM 0 HD11 LEU A 660 16.065 -1.145 -5.842 1.00 0.00 H new ATOM 0 HD12 LEU A 660 16.167 -0.185 -4.347 1.00 0.00 H new ATOM 0 HD13 LEU A 660 16.722 0.508 -5.889 1.00 0.00 H new ATOM 0 HD21 LEU A 660 18.148 -2.002 -6.922 1.00 0.00 H new ATOM 0 HD22 LEU A 660 18.805 -0.349 -6.968 1.00 0.00 H new ATOM 0 HD23 LEU A 660 19.735 -1.656 -6.197 1.00 0.00 H new ATOM 71 N LEU A 661 19.274 1.664 -1.468 1.00 0.00 N ATOM 72 CA LEU A 661 20.059 2.672 -0.700 1.00 0.00 C ATOM 73 C LEU A 661 20.250 2.227 0.753 1.00 0.00 C ATOM 74 O LEU A 661 20.517 3.031 1.625 1.00 0.00 O ATOM 75 CB LEU A 661 19.209 3.931 -0.759 1.00 0.00 C ATOM 76 CG LEU A 661 19.384 4.653 -2.105 1.00 0.00 C ATOM 77 CD1 LEU A 661 20.291 5.868 -1.912 1.00 0.00 C ATOM 78 CD2 LEU A 661 20.000 3.738 -3.175 1.00 0.00 C ATOM 0 H LEU A 661 18.269 1.836 -1.503 1.00 0.00 H new ATOM 0 HA LEU A 661 21.058 2.816 -1.110 1.00 0.00 H new ATOM 0 HB2 LEU A 661 18.160 3.673 -0.615 1.00 0.00 H new ATOM 0 HB3 LEU A 661 19.487 4.600 0.055 1.00 0.00 H new ATOM 0 HG LEU A 661 18.395 4.956 -2.448 1.00 0.00 H new ATOM 0 HD11 LEU A 661 20.417 6.383 -2.865 1.00 0.00 H new ATOM 0 HD12 LEU A 661 19.840 6.548 -1.189 1.00 0.00 H new ATOM 0 HD13 LEU A 661 21.264 5.541 -1.544 1.00 0.00 H new ATOM 0 HD21 LEU A 661 20.105 4.290 -4.109 1.00 0.00 H new ATOM 0 HD22 LEU A 661 20.981 3.398 -2.842 1.00 0.00 H new ATOM 0 HD23 LEU A 661 19.352 2.876 -3.334 1.00 0.00 H new ATOM 90 N ALA A 662 20.124 0.956 1.018 1.00 0.00 N ATOM 91 CA ALA A 662 20.305 0.460 2.405 1.00 0.00 C ATOM 92 C ALA A 662 21.723 0.769 2.872 1.00 0.00 C ATOM 93 O ALA A 662 22.678 0.132 2.472 1.00 0.00 O ATOM 94 CB ALA A 662 20.079 -1.051 2.326 1.00 0.00 C ATOM 0 H ALA A 662 19.902 0.239 0.328 1.00 0.00 H new ATOM 0 HA ALA A 662 19.619 0.928 3.111 1.00 0.00 H new ATOM 0 HB1 ALA A 662 20.197 -1.489 3.317 1.00 0.00 H new ATOM 0 HB2 ALA A 662 19.072 -1.250 1.959 1.00 0.00 H new ATOM 0 HB3 ALA A 662 20.807 -1.493 1.646 1.00 0.00 H new ATOM 100 N LEU A 663 21.860 1.755 3.706 1.00 0.00 N ATOM 101 CA LEU A 663 23.214 2.138 4.207 1.00 0.00 C ATOM 102 C LEU A 663 23.916 0.921 4.808 1.00 0.00 C ATOM 103 O LEU A 663 25.129 0.838 4.835 1.00 0.00 O ATOM 104 CB LEU A 663 22.956 3.200 5.279 1.00 0.00 C ATOM 105 CG LEU A 663 22.118 2.600 6.410 1.00 0.00 C ATOM 106 CD1 LEU A 663 23.041 2.110 7.527 1.00 0.00 C ATOM 107 CD2 LEU A 663 21.171 3.667 6.964 1.00 0.00 C ATOM 0 H LEU A 663 21.091 2.319 4.068 1.00 0.00 H new ATOM 0 HA LEU A 663 23.859 2.514 3.413 1.00 0.00 H new ATOM 0 HB2 LEU A 663 23.903 3.571 5.672 1.00 0.00 H new ATOM 0 HB3 LEU A 663 22.437 4.053 4.842 1.00 0.00 H new ATOM 0 HG LEU A 663 21.538 1.762 6.025 1.00 0.00 H new ATOM 0 HD11 LEU A 663 22.443 1.683 8.332 1.00 0.00 H new ATOM 0 HD12 LEU A 663 23.716 1.350 7.134 1.00 0.00 H new ATOM 0 HD13 LEU A 663 23.623 2.948 7.912 1.00 0.00 H new ATOM 0 HD21 LEU A 663 20.574 3.240 7.770 1.00 0.00 H new ATOM 0 HD22 LEU A 663 21.752 4.505 7.348 1.00 0.00 H new ATOM 0 HD23 LEU A 663 20.512 4.016 6.169 1.00 0.00 H new ATOM 119 N ASP A 664 23.157 -0.030 5.269 1.00 0.00 N ATOM 120 CA ASP A 664 23.769 -1.258 5.848 1.00 0.00 C ATOM 121 C ASP A 664 24.463 -2.047 4.735 1.00 0.00 C ATOM 122 O ASP A 664 25.444 -2.729 4.959 1.00 0.00 O ATOM 123 CB ASP A 664 22.598 -2.056 6.427 1.00 0.00 C ATOM 124 CG ASP A 664 22.383 -1.660 7.889 1.00 0.00 C ATOM 125 OD1 ASP A 664 23.347 -1.683 8.637 1.00 0.00 O ATOM 126 OD2 ASP A 664 21.259 -1.339 8.235 1.00 0.00 O ATOM 0 H ASP A 664 22.137 -0.011 5.271 1.00 0.00 H new ATOM 0 HA ASP A 664 24.516 -1.039 6.611 1.00 0.00 H new ATOM 0 HB2 ASP A 664 21.693 -1.864 5.850 1.00 0.00 H new ATOM 0 HB3 ASP A 664 22.801 -3.124 6.355 1.00 0.00 H new ATOM 131 N SER A 665 23.959 -1.946 3.533 1.00 0.00 N ATOM 132 CA SER A 665 24.581 -2.674 2.389 1.00 0.00 C ATOM 133 C SER A 665 25.586 -1.766 1.675 1.00 0.00 C ATOM 134 O SER A 665 26.502 -2.229 1.026 1.00 0.00 O ATOM 135 CB SER A 665 23.419 -3.023 1.462 1.00 0.00 C ATOM 136 OG SER A 665 22.937 -1.836 0.845 1.00 0.00 O ATOM 0 H SER A 665 23.139 -1.388 3.294 1.00 0.00 H new ATOM 0 HA SER A 665 25.125 -3.563 2.709 1.00 0.00 H new ATOM 0 HB2 SER A 665 23.745 -3.734 0.703 1.00 0.00 H new ATOM 0 HB3 SER A 665 22.620 -3.503 2.027 1.00 0.00 H new ATOM 0 HG SER A 665 23.126 -1.067 1.422 1.00 0.00 H new ATOM 142 N TRP A 666 25.419 -0.479 1.798 1.00 0.00 N ATOM 143 CA TRP A 666 26.354 0.482 1.142 1.00 0.00 C ATOM 144 C TRP A 666 27.665 0.576 1.924 1.00 0.00 C ATOM 145 O TRP A 666 28.715 0.812 1.358 1.00 0.00 O ATOM 146 CB TRP A 666 25.622 1.821 1.192 1.00 0.00 C ATOM 147 CG TRP A 666 24.856 2.007 -0.069 1.00 0.00 C ATOM 148 CD1 TRP A 666 23.603 1.564 -0.319 1.00 0.00 C ATOM 149 CD2 TRP A 666 25.297 2.682 -1.259 1.00 0.00 C ATOM 150 NE1 TRP A 666 23.253 1.935 -1.608 1.00 0.00 N ATOM 151 CE2 TRP A 666 24.274 2.631 -2.227 1.00 0.00 C ATOM 152 CE3 TRP A 666 26.488 3.327 -1.571 1.00 0.00 C ATOM 153 CZ2 TRP A 666 24.437 3.211 -3.485 1.00 0.00 C ATOM 154 CZ3 TRP A 666 26.667 3.916 -2.834 1.00 0.00 C ATOM 155 CH2 TRP A 666 25.641 3.858 -3.791 1.00 0.00 C ATOM 0 H TRP A 666 24.666 -0.045 2.331 1.00 0.00 H new ATOM 0 HA TRP A 666 26.611 0.178 0.127 1.00 0.00 H new ATOM 0 HB2 TRP A 666 24.948 1.849 2.048 1.00 0.00 H new ATOM 0 HB3 TRP A 666 26.336 2.635 1.321 1.00 0.00 H new ATOM 0 HD1 TRP A 666 22.980 1.014 0.370 1.00 0.00 H new ATOM 0 HE1 TRP A 666 22.356 1.721 -2.044 1.00 0.00 H new ATOM 0 HE3 TRP A 666 27.280 3.376 -0.839 1.00 0.00 H new ATOM 0 HZ2 TRP A 666 23.643 3.162 -4.216 1.00 0.00 H new ATOM 0 HZ3 TRP A 666 27.596 4.414 -3.069 1.00 0.00 H new ATOM 0 HH2 TRP A 666 25.780 4.311 -4.761 1.00 0.00 H new ATOM 166 N LYS A 667 27.613 0.411 3.218 1.00 0.00 N ATOM 167 CA LYS A 667 28.862 0.509 4.036 1.00 0.00 C ATOM 168 C LYS A 667 29.975 -0.345 3.416 1.00 0.00 C ATOM 169 O LYS A 667 31.140 -0.005 3.486 1.00 0.00 O ATOM 170 CB LYS A 667 28.483 -0.013 5.421 1.00 0.00 C ATOM 171 CG LYS A 667 27.984 1.146 6.286 1.00 0.00 C ATOM 172 CD LYS A 667 28.228 0.824 7.762 1.00 0.00 C ATOM 173 CE LYS A 667 28.374 2.127 8.552 1.00 0.00 C ATOM 174 NZ LYS A 667 29.806 2.507 8.404 1.00 0.00 N ATOM 0 H LYS A 667 26.763 0.213 3.746 1.00 0.00 H new ATOM 0 HA LYS A 667 29.240 1.530 4.083 1.00 0.00 H new ATOM 0 HB2 LYS A 667 27.709 -0.775 5.334 1.00 0.00 H new ATOM 0 HB3 LYS A 667 29.345 -0.486 5.891 1.00 0.00 H new ATOM 0 HG2 LYS A 667 28.501 2.066 6.013 1.00 0.00 H new ATOM 0 HG3 LYS A 667 26.921 1.314 6.110 1.00 0.00 H new ATOM 0 HD2 LYS A 667 27.400 0.237 8.159 1.00 0.00 H new ATOM 0 HD3 LYS A 667 29.128 0.219 7.869 1.00 0.00 H new ATOM 0 HE2 LYS A 667 27.717 2.903 8.159 1.00 0.00 H new ATOM 0 HE3 LYS A 667 28.109 1.985 9.600 1.00 0.00 H new ATOM 0 HZ1 LYS A 667 29.892 3.543 8.409 1.00 0.00 H new ATOM 0 HZ2 LYS A 667 30.354 2.110 9.194 1.00 0.00 H new ATOM 0 HZ3 LYS A 667 30.173 2.133 7.506 1.00 0.00 H new ATOM 188 N ASN A 668 29.624 -1.442 2.799 1.00 0.00 N ATOM 189 CA ASN A 668 30.663 -2.306 2.164 1.00 0.00 C ATOM 190 C ASN A 668 31.323 -1.559 0.998 1.00 0.00 C ATOM 191 O ASN A 668 32.465 -1.806 0.663 1.00 0.00 O ATOM 192 CB ASN A 668 29.916 -3.565 1.690 1.00 0.00 C ATOM 193 CG ASN A 668 29.540 -3.444 0.208 1.00 0.00 C ATOM 194 OD1 ASN A 668 29.989 -4.223 -0.609 1.00 0.00 O ATOM 195 ND2 ASN A 668 28.730 -2.496 -0.174 1.00 0.00 N ATOM 0 H ASN A 668 28.665 -1.777 2.707 1.00 0.00 H new ATOM 0 HA ASN A 668 31.466 -2.571 2.852 1.00 0.00 H new ATOM 0 HB2 ASN A 668 30.542 -4.444 1.841 1.00 0.00 H new ATOM 0 HB3 ASN A 668 29.016 -3.708 2.289 1.00 0.00 H new ATOM 0 HD21 ASN A 668 28.474 -2.409 -1.158 1.00 0.00 H new ATOM 0 HD22 ASN A 668 28.352 -1.841 0.511 1.00 0.00 H new ATOM 202 N LEU A 669 30.628 -0.639 0.388 1.00 0.00 N ATOM 203 CA LEU A 669 31.217 0.136 -0.741 1.00 0.00 C ATOM 204 C LEU A 669 31.981 1.357 -0.215 1.00 0.00 C ATOM 205 O LEU A 669 33.004 1.728 -0.752 1.00 0.00 O ATOM 206 CB LEU A 669 30.015 0.592 -1.569 1.00 0.00 C ATOM 207 CG LEU A 669 30.436 0.730 -3.034 1.00 0.00 C ATOM 208 CD1 LEU A 669 29.309 0.237 -3.942 1.00 0.00 C ATOM 209 CD2 LEU A 669 30.735 2.199 -3.344 1.00 0.00 C ATOM 0 H LEU A 669 29.668 -0.389 0.626 1.00 0.00 H new ATOM 0 HA LEU A 669 31.924 -0.459 -1.320 1.00 0.00 H new ATOM 0 HB2 LEU A 669 29.202 -0.128 -1.478 1.00 0.00 H new ATOM 0 HB3 LEU A 669 29.641 1.545 -1.194 1.00 0.00 H new ATOM 0 HG LEU A 669 31.330 0.131 -3.210 1.00 0.00 H new ATOM 0 HD11 LEU A 669 29.612 0.337 -4.984 1.00 0.00 H new ATOM 0 HD12 LEU A 669 29.098 -0.810 -3.724 1.00 0.00 H new ATOM 0 HD13 LEU A 669 28.413 0.832 -3.766 1.00 0.00 H new ATOM 0 HD21 LEU A 669 31.035 2.297 -4.387 1.00 0.00 H new ATOM 0 HD22 LEU A 669 29.842 2.798 -3.165 1.00 0.00 H new ATOM 0 HD23 LEU A 669 31.542 2.550 -2.700 1.00 0.00 H new ATOM 221 N TRP A 670 31.491 2.003 0.811 1.00 0.00 N ATOM 222 CA TRP A 670 32.199 3.210 1.333 1.00 0.00 C ATOM 223 C TRP A 670 33.576 2.834 1.888 1.00 0.00 C ATOM 224 O TRP A 670 34.500 3.622 1.835 1.00 0.00 O ATOM 225 CB TRP A 670 31.305 3.764 2.440 1.00 0.00 C ATOM 226 CG TRP A 670 30.120 4.486 1.874 1.00 0.00 C ATOM 227 CD1 TRP A 670 29.034 4.827 2.600 1.00 0.00 C ATOM 228 CD2 TRP A 670 29.867 4.963 0.513 1.00 0.00 C ATOM 229 NE1 TRP A 670 28.134 5.488 1.785 1.00 0.00 N ATOM 230 CE2 TRP A 670 28.599 5.597 0.491 1.00 0.00 C ATOM 231 CE3 TRP A 670 30.598 4.916 -0.691 1.00 0.00 C ATOM 232 CZ2 TRP A 670 28.080 6.161 -0.674 1.00 0.00 C ATOM 233 CZ3 TRP A 670 30.076 5.481 -1.865 1.00 0.00 C ATOM 234 CH2 TRP A 670 28.821 6.103 -1.857 1.00 0.00 C ATOM 0 H TRP A 670 30.637 1.749 1.307 1.00 0.00 H new ATOM 0 HA TRP A 670 32.370 3.946 0.547 1.00 0.00 H new ATOM 0 HB2 TRP A 670 30.965 2.948 3.078 1.00 0.00 H new ATOM 0 HB3 TRP A 670 31.880 4.443 3.069 1.00 0.00 H new ATOM 0 HD1 TRP A 670 28.891 4.617 3.650 1.00 0.00 H new ATOM 0 HE1 TRP A 670 27.235 5.851 2.102 1.00 0.00 H new ATOM 0 HE3 TRP A 670 31.568 4.441 -0.710 1.00 0.00 H new ATOM 0 HZ2 TRP A 670 27.112 6.639 -0.662 1.00 0.00 H new ATOM 0 HZ3 TRP A 670 30.646 5.436 -2.781 1.00 0.00 H new ATOM 0 HH2 TRP A 670 28.427 6.537 -2.764 1.00 0.00 H new ATOM 245 N ASN A 671 33.734 1.653 2.418 1.00 0.00 N ATOM 246 CA ASN A 671 35.070 1.267 2.964 1.00 0.00 C ATOM 247 C ASN A 671 35.994 0.796 1.833 1.00 0.00 C ATOM 248 O ASN A 671 37.202 0.813 1.956 1.00 0.00 O ATOM 249 CB ASN A 671 34.793 0.132 3.956 1.00 0.00 C ATOM 250 CG ASN A 671 34.344 -1.122 3.203 1.00 0.00 C ATOM 251 OD1 ASN A 671 33.168 -1.328 2.992 1.00 0.00 O ATOM 252 ND2 ASN A 671 35.240 -1.974 2.785 1.00 0.00 N ATOM 0 H ASN A 671 33.006 0.943 2.498 1.00 0.00 H new ATOM 0 HA ASN A 671 35.572 2.105 3.447 1.00 0.00 H new ATOM 0 HB2 ASN A 671 35.691 -0.083 4.535 1.00 0.00 H new ATOM 0 HB3 ASN A 671 34.022 0.437 4.664 1.00 0.00 H new ATOM 0 HD21 ASN A 671 34.951 -2.812 2.281 1.00 0.00 H new ATOM 0 HD22 ASN A 671 36.230 -1.801 2.962 1.00 0.00 H new ATOM 259 N TRP A 672 35.427 0.367 0.734 1.00 0.00 N ATOM 260 CA TRP A 672 36.249 -0.121 -0.416 1.00 0.00 C ATOM 261 C TRP A 672 37.327 0.902 -0.782 1.00 0.00 C ATOM 262 O TRP A 672 38.508 0.615 -0.753 1.00 0.00 O ATOM 263 CB TRP A 672 35.251 -0.249 -1.565 1.00 0.00 C ATOM 264 CG TRP A 672 34.952 -1.683 -1.841 1.00 0.00 C ATOM 265 CD1 TRP A 672 34.789 -2.651 -0.910 1.00 0.00 C ATOM 266 CD2 TRP A 672 34.767 -2.320 -3.130 1.00 0.00 C ATOM 267 NE1 TRP A 672 34.517 -3.845 -1.553 1.00 0.00 N ATOM 268 CE2 TRP A 672 34.495 -3.691 -2.927 1.00 0.00 C ATOM 269 CE3 TRP A 672 34.813 -1.836 -4.444 1.00 0.00 C ATOM 270 CZ2 TRP A 672 34.274 -4.557 -3.998 1.00 0.00 C ATOM 271 CZ3 TRP A 672 34.592 -2.702 -5.527 1.00 0.00 C ATOM 272 CH2 TRP A 672 34.323 -4.061 -5.304 1.00 0.00 C ATOM 0 H TRP A 672 34.419 0.334 0.583 1.00 0.00 H new ATOM 0 HA TRP A 672 36.761 -1.056 -0.188 1.00 0.00 H new ATOM 0 HB2 TRP A 672 34.331 0.279 -1.315 1.00 0.00 H new ATOM 0 HB3 TRP A 672 35.656 0.223 -2.460 1.00 0.00 H new ATOM 0 HD1 TRP A 672 34.860 -2.514 0.159 1.00 0.00 H new ATOM 0 HE1 TRP A 672 34.353 -4.730 -1.073 1.00 0.00 H new ATOM 0 HE3 TRP A 672 35.020 -0.791 -4.625 1.00 0.00 H new ATOM 0 HZ2 TRP A 672 34.067 -5.602 -3.820 1.00 0.00 H new ATOM 0 HZ3 TRP A 672 34.629 -2.320 -6.537 1.00 0.00 H new ATOM 0 HH2 TRP A 672 34.154 -4.723 -6.140 1.00 0.00 H new ATOM 283 N PHE A 673 36.925 2.095 -1.125 1.00 0.00 N ATOM 284 CA PHE A 673 37.920 3.145 -1.496 1.00 0.00 C ATOM 285 C PHE A 673 38.848 3.436 -0.313 1.00 0.00 C ATOM 286 O PHE A 673 38.526 4.213 0.564 1.00 0.00 O ATOM 287 CB PHE A 673 37.086 4.381 -1.839 1.00 0.00 C ATOM 288 CG PHE A 673 36.242 4.096 -3.058 1.00 0.00 C ATOM 289 CD1 PHE A 673 36.850 3.929 -4.308 1.00 0.00 C ATOM 290 CD2 PHE A 673 34.850 4.001 -2.938 1.00 0.00 C ATOM 291 CE1 PHE A 673 36.066 3.664 -5.437 1.00 0.00 C ATOM 292 CE2 PHE A 673 34.066 3.737 -4.069 1.00 0.00 C ATOM 293 CZ PHE A 673 34.675 3.568 -5.317 1.00 0.00 C ATOM 0 H PHE A 673 35.949 2.390 -1.165 1.00 0.00 H new ATOM 0 HA PHE A 673 38.553 2.837 -2.328 1.00 0.00 H new ATOM 0 HB2 PHE A 673 36.448 4.648 -0.996 1.00 0.00 H new ATOM 0 HB3 PHE A 673 37.739 5.233 -2.027 1.00 0.00 H new ATOM 0 HD1 PHE A 673 37.923 4.005 -4.401 1.00 0.00 H new ATOM 0 HD2 PHE A 673 34.381 4.131 -1.974 1.00 0.00 H new ATOM 0 HE1 PHE A 673 36.535 3.534 -6.401 1.00 0.00 H new ATOM 0 HE2 PHE A 673 32.992 3.664 -3.977 1.00 0.00 H new ATOM 0 HZ PHE A 673 34.071 3.363 -6.189 1.00 0.00 H new ATOM 303 N ASN A 674 39.998 2.817 -0.285 1.00 0.00 N ATOM 304 CA ASN A 674 40.950 3.056 0.840 1.00 0.00 C ATOM 305 C ASN A 674 41.755 4.335 0.586 1.00 0.00 C ATOM 306 O ASN A 674 42.968 4.311 0.508 1.00 0.00 O ATOM 307 CB ASN A 674 41.867 1.831 0.846 1.00 0.00 C ATOM 308 CG ASN A 674 42.863 1.941 2.002 1.00 0.00 C ATOM 309 OD1 ASN A 674 44.038 1.680 1.833 1.00 0.00 O ATOM 310 ND2 ASN A 674 42.442 2.317 3.179 1.00 0.00 N ATOM 0 H ASN A 674 40.320 2.156 -0.992 1.00 0.00 H new ATOM 0 HA ASN A 674 40.442 3.188 1.795 1.00 0.00 H new ATOM 0 HB2 ASN A 674 41.275 0.922 0.948 1.00 0.00 H new ATOM 0 HB3 ASN A 674 42.401 1.759 -0.102 1.00 0.00 H new ATOM 0 HD21 ASN A 674 43.099 2.392 3.956 1.00 0.00 H new ATOM 0 HD22 ASN A 674 41.456 2.536 3.322 1.00 0.00 H new ATOM 317 N ILE A 675 41.087 5.449 0.457 1.00 0.00 N ATOM 318 CA ILE A 675 41.803 6.729 0.207 1.00 0.00 C ATOM 319 C ILE A 675 42.607 7.153 1.441 1.00 0.00 C ATOM 320 O ILE A 675 43.633 7.790 1.324 1.00 0.00 O ATOM 321 CB ILE A 675 40.712 7.745 -0.104 1.00 0.00 C ATOM 322 CG1 ILE A 675 39.678 7.755 1.019 1.00 0.00 C ATOM 323 CG2 ILE A 675 40.032 7.373 -1.423 1.00 0.00 C ATOM 324 CD1 ILE A 675 39.664 9.130 1.684 1.00 0.00 C ATOM 0 H ILE A 675 40.072 5.526 0.515 1.00 0.00 H new ATOM 0 HA ILE A 675 42.519 6.640 -0.610 1.00 0.00 H new ATOM 0 HB ILE A 675 41.157 8.736 -0.189 1.00 0.00 H new ATOM 0 HG12 ILE A 675 38.691 7.521 0.621 1.00 0.00 H new ATOM 0 HG13 ILE A 675 39.916 6.986 1.754 1.00 0.00 H new ATOM 0 HG21 ILE A 675 39.251 8.099 -1.647 1.00 0.00 H new ATOM 0 HG22 ILE A 675 40.770 7.374 -2.226 1.00 0.00 H new ATOM 0 HG23 ILE A 675 39.591 6.380 -1.337 1.00 0.00 H new ATOM 0 HD11 ILE A 675 38.926 9.139 2.486 1.00 0.00 H new ATOM 0 HD12 ILE A 675 40.650 9.345 2.096 1.00 0.00 H new ATOM 0 HD13 ILE A 675 39.406 9.889 0.945 1.00 0.00 H new ATOM 336 N THR A 676 42.154 6.811 2.622 1.00 0.00 N ATOM 337 CA THR A 676 42.901 7.206 3.859 1.00 0.00 C ATOM 338 C THR A 676 44.372 6.790 3.750 1.00 0.00 C ATOM 339 O THR A 676 45.241 7.393 4.350 1.00 0.00 O ATOM 340 CB THR A 676 42.209 6.464 5.004 1.00 0.00 C ATOM 341 OG1 THR A 676 40.812 6.398 4.752 1.00 0.00 O ATOM 342 CG2 THR A 676 42.456 7.208 6.316 1.00 0.00 C ATOM 0 H THR A 676 41.301 6.276 2.784 1.00 0.00 H new ATOM 0 HA THR A 676 42.892 8.285 4.016 1.00 0.00 H new ATOM 0 HB THR A 676 42.612 5.454 5.077 1.00 0.00 H new ATOM 0 HG1 THR A 676 40.579 5.500 4.435 1.00 0.00 H new ATOM 0 HG21 THR A 676 41.963 6.680 7.132 1.00 0.00 H new ATOM 0 HG22 THR A 676 43.527 7.257 6.510 1.00 0.00 H new ATOM 0 HG23 THR A 676 42.054 8.218 6.243 1.00 0.00 H new ATOM 350 N ASN A 677 44.658 5.781 2.974 1.00 0.00 N ATOM 351 CA ASN A 677 46.074 5.345 2.808 1.00 0.00 C ATOM 352 C ASN A 677 46.740 6.185 1.713 1.00 0.00 C ATOM 353 O ASN A 677 47.948 6.252 1.608 1.00 0.00 O ATOM 354 CB ASN A 677 45.993 3.877 2.387 1.00 0.00 C ATOM 355 CG ASN A 677 47.135 3.095 3.036 1.00 0.00 C ATOM 356 OD1 ASN A 677 48.091 2.735 2.378 1.00 0.00 O ATOM 357 ND2 ASN A 677 47.078 2.815 4.309 1.00 0.00 N ATOM 0 H ASN A 677 43.973 5.239 2.447 1.00 0.00 H new ATOM 0 HA ASN A 677 46.662 5.468 3.717 1.00 0.00 H new ATOM 0 HB2 ASN A 677 45.034 3.455 2.686 1.00 0.00 H new ATOM 0 HB3 ASN A 677 46.053 3.795 1.302 1.00 0.00 H new ATOM 0 HD21 ASN A 677 47.836 2.294 4.751 1.00 0.00 H new ATOM 0 HD22 ASN A 677 46.276 3.117 4.862 1.00 0.00 H new ATOM 364 N TRP A 678 45.944 6.819 0.892 1.00 0.00 N ATOM 365 CA TRP A 678 46.486 7.659 -0.215 1.00 0.00 C ATOM 366 C TRP A 678 46.804 9.072 0.264 1.00 0.00 C ATOM 367 O TRP A 678 47.592 9.776 -0.335 1.00 0.00 O ATOM 368 CB TRP A 678 45.334 7.741 -1.214 1.00 0.00 C ATOM 369 CG TRP A 678 45.611 6.875 -2.377 1.00 0.00 C ATOM 370 CD1 TRP A 678 45.477 5.539 -2.406 1.00 0.00 C ATOM 371 CD2 TRP A 678 46.061 7.281 -3.681 1.00 0.00 C ATOM 372 NE1 TRP A 678 45.826 5.089 -3.670 1.00 0.00 N ATOM 373 CE2 TRP A 678 46.196 6.139 -4.495 1.00 0.00 C ATOM 374 CE3 TRP A 678 46.361 8.533 -4.218 1.00 0.00 C ATOM 375 CZ2 TRP A 678 46.622 6.239 -5.821 1.00 0.00 C ATOM 376 CZ3 TRP A 678 46.791 8.648 -5.551 1.00 0.00 C ATOM 377 CH2 TRP A 678 46.921 7.500 -6.352 1.00 0.00 C ATOM 0 H TRP A 678 44.926 6.789 0.943 1.00 0.00 H new ATOM 0 HA TRP A 678 47.405 7.238 -0.621 1.00 0.00 H new ATOM 0 HB2 TRP A 678 44.404 7.434 -0.735 1.00 0.00 H new ATOM 0 HB3 TRP A 678 45.199 8.772 -1.542 1.00 0.00 H new ATOM 0 HD1 TRP A 678 45.152 4.920 -1.583 1.00 0.00 H new ATOM 0 HE1 TRP A 678 45.812 4.110 -3.956 1.00 0.00 H new ATOM 0 HE3 TRP A 678 46.262 9.418 -3.607 1.00 0.00 H new ATOM 0 HZ2 TRP A 678 46.720 5.353 -6.431 1.00 0.00 H new ATOM 0 HZ3 TRP A 678 47.022 9.620 -5.961 1.00 0.00 H new ATOM 0 HH2 TRP A 678 47.251 7.590 -7.376 1.00 0.00 H new ATOM 388 N LEU A 679 46.156 9.512 1.300 1.00 0.00 N ATOM 389 CA LEU A 679 46.371 10.907 1.777 1.00 0.00 C ATOM 390 C LEU A 679 47.647 11.043 2.609 1.00 0.00 C ATOM 391 O LEU A 679 48.140 12.130 2.818 1.00 0.00 O ATOM 392 CB LEU A 679 45.148 11.214 2.630 1.00 0.00 C ATOM 393 CG LEU A 679 43.872 10.888 1.849 1.00 0.00 C ATOM 394 CD1 LEU A 679 42.677 11.501 2.564 1.00 0.00 C ATOM 395 CD2 LEU A 679 43.961 11.454 0.426 1.00 0.00 C ATOM 0 H LEU A 679 45.484 8.967 1.841 1.00 0.00 H new ATOM 0 HA LEU A 679 46.492 11.596 0.941 1.00 0.00 H new ATOM 0 HB2 LEU A 679 45.180 10.631 3.550 1.00 0.00 H new ATOM 0 HB3 LEU A 679 45.150 12.265 2.918 1.00 0.00 H new ATOM 0 HG LEU A 679 43.756 9.806 1.791 1.00 0.00 H new ATOM 0 HD11 LEU A 679 41.766 11.272 2.012 1.00 0.00 H new ATOM 0 HD12 LEU A 679 42.605 11.089 3.571 1.00 0.00 H new ATOM 0 HD13 LEU A 679 42.803 12.582 2.623 1.00 0.00 H new ATOM 0 HD21 LEU A 679 43.047 11.215 -0.118 1.00 0.00 H new ATOM 0 HD22 LEU A 679 44.084 12.536 0.472 1.00 0.00 H new ATOM 0 HD23 LEU A 679 44.815 11.013 -0.088 1.00 0.00 H new ATOM 407 N TRP A 680 48.183 9.967 3.094 1.00 0.00 N ATOM 408 CA TRP A 680 49.424 10.052 3.922 1.00 0.00 C ATOM 409 C TRP A 680 50.499 10.922 3.235 1.00 0.00 C ATOM 410 O TRP A 680 51.379 11.461 3.877 1.00 0.00 O ATOM 411 CB TRP A 680 49.896 8.600 4.053 1.00 0.00 C ATOM 412 CG TRP A 680 50.541 8.145 2.780 1.00 0.00 C ATOM 413 CD1 TRP A 680 49.936 8.112 1.570 1.00 0.00 C ATOM 414 CD2 TRP A 680 51.899 7.661 2.571 1.00 0.00 C ATOM 415 NE1 TRP A 680 50.836 7.638 0.632 1.00 0.00 N ATOM 416 CE2 TRP A 680 52.061 7.346 1.201 1.00 0.00 C ATOM 417 CE3 TRP A 680 52.997 7.466 3.430 1.00 0.00 C ATOM 418 CZ2 TRP A 680 53.267 6.856 0.701 1.00 0.00 C ATOM 419 CZ3 TRP A 680 54.213 6.972 2.928 1.00 0.00 C ATOM 420 CH2 TRP A 680 54.347 6.668 1.566 1.00 0.00 C ATOM 0 H TRP A 680 47.819 9.024 2.956 1.00 0.00 H new ATOM 0 HA TRP A 680 49.240 10.519 4.890 1.00 0.00 H new ATOM 0 HB2 TRP A 680 50.603 8.514 4.878 1.00 0.00 H new ATOM 0 HB3 TRP A 680 49.050 7.955 4.290 1.00 0.00 H new ATOM 0 HD1 TRP A 680 48.917 8.407 1.369 1.00 0.00 H new ATOM 0 HE1 TRP A 680 50.622 7.519 -0.358 1.00 0.00 H new ATOM 0 HE3 TRP A 680 52.904 7.697 4.481 1.00 0.00 H new ATOM 0 HZ2 TRP A 680 53.365 6.623 -0.349 1.00 0.00 H new ATOM 0 HZ3 TRP A 680 55.049 6.826 3.595 1.00 0.00 H new ATOM 0 HH2 TRP A 680 55.284 6.289 1.186 1.00 0.00 H new ATOM 431 N TYR A 681 50.438 11.036 1.932 1.00 0.00 N ATOM 432 CA TYR A 681 51.460 11.838 1.187 1.00 0.00 C ATOM 433 C TYR A 681 50.944 13.237 0.793 1.00 0.00 C ATOM 434 O TYR A 681 51.683 14.028 0.239 1.00 0.00 O ATOM 435 CB TYR A 681 51.794 10.993 -0.052 1.00 0.00 C ATOM 436 CG TYR A 681 50.958 11.414 -1.244 1.00 0.00 C ATOM 437 CD1 TYR A 681 49.566 11.512 -1.129 1.00 0.00 C ATOM 438 CD2 TYR A 681 51.580 11.701 -2.465 1.00 0.00 C ATOM 439 CE1 TYR A 681 48.797 11.900 -2.234 1.00 0.00 C ATOM 440 CE2 TYR A 681 50.811 12.088 -3.569 1.00 0.00 C ATOM 441 CZ TYR A 681 49.419 12.188 -3.454 1.00 0.00 C ATOM 442 OH TYR A 681 48.662 12.569 -4.542 1.00 0.00 O ATOM 0 H TYR A 681 49.721 10.606 1.348 1.00 0.00 H new ATOM 0 HA TYR A 681 52.336 12.033 1.805 1.00 0.00 H new ATOM 0 HB2 TYR A 681 52.852 11.097 -0.292 1.00 0.00 H new ATOM 0 HB3 TYR A 681 51.618 9.939 0.165 1.00 0.00 H new ATOM 0 HD1 TYR A 681 49.085 11.288 -0.188 1.00 0.00 H new ATOM 0 HD2 TYR A 681 52.653 11.624 -2.555 1.00 0.00 H new ATOM 0 HE1 TYR A 681 47.723 11.977 -2.144 1.00 0.00 H new ATOM 0 HE2 TYR A 681 51.292 12.310 -4.510 1.00 0.00 H new ATOM 0 HH TYR A 681 49.250 12.732 -5.309 1.00 0.00 H new ATOM 452 N ILE A 682 49.699 13.550 1.037 1.00 0.00 N ATOM 453 CA ILE A 682 49.188 14.892 0.629 1.00 0.00 C ATOM 454 C ILE A 682 49.639 15.971 1.615 1.00 0.00 C ATOM 455 O ILE A 682 49.756 17.132 1.275 1.00 0.00 O ATOM 456 CB ILE A 682 47.666 14.759 0.648 1.00 0.00 C ATOM 457 CG1 ILE A 682 47.183 14.532 2.082 1.00 0.00 C ATOM 458 CG2 ILE A 682 47.231 13.588 -0.236 1.00 0.00 C ATOM 459 CD1 ILE A 682 46.752 15.864 2.694 1.00 0.00 C ATOM 0 H ILE A 682 49.020 12.943 1.496 1.00 0.00 H new ATOM 0 HA ILE A 682 49.566 15.187 -0.350 1.00 0.00 H new ATOM 0 HB ILE A 682 47.225 15.678 0.262 1.00 0.00 H new ATOM 0 HG12 ILE A 682 46.349 13.830 2.089 1.00 0.00 H new ATOM 0 HG13 ILE A 682 47.979 14.087 2.679 1.00 0.00 H new ATOM 0 HG21 ILE A 682 46.145 13.501 -0.216 1.00 0.00 H new ATOM 0 HG22 ILE A 682 47.562 13.762 -1.260 1.00 0.00 H new ATOM 0 HG23 ILE A 682 47.676 12.666 0.137 1.00 0.00 H new ATOM 0 HD11 ILE A 682 46.408 15.701 3.715 1.00 0.00 H new ATOM 0 HD12 ILE A 682 47.598 16.552 2.701 1.00 0.00 H new ATOM 0 HD13 ILE A 682 45.942 16.291 2.102 1.00 0.00 H new ATOM 471 N LYS A 683 49.888 15.591 2.833 1.00 0.00 N ATOM 472 CA LYS A 683 50.332 16.583 3.855 1.00 0.00 C ATOM 473 C LYS A 683 51.832 16.853 3.715 1.00 0.00 C ATOM 474 O LYS A 683 52.607 15.995 4.106 1.00 0.00 O ATOM 475 CB LYS A 683 50.030 15.925 5.202 1.00 0.00 C ATOM 476 CG LYS A 683 49.607 16.996 6.211 1.00 0.00 C ATOM 477 CD LYS A 683 49.183 16.327 7.519 1.00 0.00 C ATOM 478 CE LYS A 683 47.798 15.699 7.346 1.00 0.00 C ATOM 479 NZ LYS A 683 46.838 16.798 7.643 1.00 0.00 N ATOM 480 OXT LYS A 683 52.180 17.912 3.218 1.00 0.00 O ATOM 0 H LYS A 683 49.804 14.632 3.170 1.00 0.00 H new ATOM 0 HA LYS A 683 49.826 17.542 3.746 1.00 0.00 H new ATOM 0 HB2 LYS A 683 49.238 15.185 5.088 1.00 0.00 H new ATOM 0 HB3 LYS A 683 50.911 15.396 5.566 1.00 0.00 H new ATOM 0 HG2 LYS A 683 50.432 17.685 6.393 1.00 0.00 H new ATOM 0 HG3 LYS A 683 48.783 17.585 5.808 1.00 0.00 H new ATOM 0 HD2 LYS A 683 49.908 15.563 7.801 1.00 0.00 H new ATOM 0 HD3 LYS A 683 49.163 17.060 8.325 1.00 0.00 H new ATOM 0 HE2 LYS A 683 47.661 15.318 6.334 1.00 0.00 H new ATOM 0 HE3 LYS A 683 47.658 14.858 8.025 1.00 0.00 H new ATOM 0 HZ1 LYS A 683 45.941 16.619 7.148 1.00 0.00 H new ATOM 0 HZ2 LYS A 683 46.665 16.840 8.668 1.00 0.00 H new ATOM 0 HZ3 LYS A 683 47.236 17.703 7.322 1.00 0.00 H new TER 494 LYS A 683