USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 236 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 658 GLN : amide:sc= -1.74 X(o=-1.7,f=-1.9) USER MOD Single : A 665 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 668 SER OG : rot -74:sc= 0.0416 USER MOD Single : A 676 THR OG1 : rot 180:sc= -1.4 USER MOD Single : A 677 ASN : amide:sc= -0.113 K(o=-0.11,f=-0.81) USER MOD Single : A 681 TYR OH : rot 180:sc= 0 USER MOD Single : A 683 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 657 15.935 1.954 -0.554 1.00 0.00 N ATOM 2 CA GLU A 657 15.775 3.344 -1.071 1.00 0.00 C ATOM 3 C GLU A 657 17.113 3.867 -1.601 1.00 0.00 C ATOM 4 O GLU A 657 17.754 4.697 -0.985 1.00 0.00 O ATOM 5 CB GLU A 657 15.316 4.165 0.134 1.00 0.00 C ATOM 6 CG GLU A 657 13.954 3.655 0.609 1.00 0.00 C ATOM 7 CD GLU A 657 13.392 4.606 1.667 1.00 0.00 C ATOM 8 OE1 GLU A 657 13.481 5.805 1.464 1.00 0.00 O ATOM 9 OE2 GLU A 657 12.882 4.119 2.662 1.00 0.00 O ATOM 0 HA GLU A 657 15.064 3.400 -1.895 1.00 0.00 H new ATOM 0 HB2 GLU A 657 16.046 4.088 0.940 1.00 0.00 H new ATOM 0 HB3 GLU A 657 15.248 5.219 -0.135 1.00 0.00 H new ATOM 0 HG2 GLU A 657 13.266 3.585 -0.234 1.00 0.00 H new ATOM 0 HG3 GLU A 657 14.054 2.652 1.023 1.00 0.00 H new ATOM 18 N GLN A 658 17.538 3.388 -2.740 1.00 0.00 N ATOM 19 CA GLN A 658 18.835 3.855 -3.311 1.00 0.00 C ATOM 20 C GLN A 658 18.625 4.385 -4.732 1.00 0.00 C ATOM 21 O GLN A 658 18.210 3.664 -5.618 1.00 0.00 O ATOM 22 CB GLN A 658 19.730 2.614 -3.328 1.00 0.00 C ATOM 23 CG GLN A 658 20.546 2.555 -2.037 1.00 0.00 C ATOM 24 CD GLN A 658 19.617 2.262 -0.857 1.00 0.00 C ATOM 25 OE1 GLN A 658 18.835 1.333 -0.902 1.00 0.00 O ATOM 26 NE2 GLN A 658 19.670 3.020 0.203 1.00 0.00 N ATOM 0 H GLN A 658 17.043 2.694 -3.300 1.00 0.00 H new ATOM 0 HA GLN A 658 19.275 4.666 -2.731 1.00 0.00 H new ATOM 0 HB2 GLN A 658 19.121 1.715 -3.427 1.00 0.00 H new ATOM 0 HB3 GLN A 658 20.396 2.645 -4.190 1.00 0.00 H new ATOM 0 HG2 GLN A 658 21.310 1.781 -2.113 1.00 0.00 H new ATOM 0 HG3 GLN A 658 21.065 3.501 -1.879 1.00 0.00 H new ATOM 0 HE21 GLN A 658 20.327 3.800 0.240 1.00 0.00 H new ATOM 0 HE22 GLN A 658 19.055 2.833 0.995 1.00 0.00 H new ATOM 35 N GLU A 659 18.911 5.640 -4.955 1.00 0.00 N ATOM 36 CA GLU A 659 18.732 6.218 -6.318 1.00 0.00 C ATOM 37 C GLU A 659 20.064 6.211 -7.069 1.00 0.00 C ATOM 38 O GLU A 659 20.914 7.053 -6.854 1.00 0.00 O ATOM 39 CB GLU A 659 18.258 7.652 -6.086 1.00 0.00 C ATOM 40 CG GLU A 659 16.957 7.642 -5.279 1.00 0.00 C ATOM 41 CD GLU A 659 15.850 6.978 -6.101 1.00 0.00 C ATOM 42 OE1 GLU A 659 15.827 7.184 -7.303 1.00 0.00 O ATOM 43 OE2 GLU A 659 15.045 6.274 -5.513 1.00 0.00 O ATOM 0 H GLU A 659 19.261 6.290 -4.251 1.00 0.00 H new ATOM 0 HA GLU A 659 18.022 5.648 -6.917 1.00 0.00 H new ATOM 0 HB2 GLU A 659 19.023 8.216 -5.553 1.00 0.00 H new ATOM 0 HB3 GLU A 659 18.101 8.152 -7.042 1.00 0.00 H new ATOM 0 HG2 GLU A 659 17.102 7.103 -4.343 1.00 0.00 H new ATOM 0 HG3 GLU A 659 16.670 8.661 -5.019 1.00 0.00 H new ATOM 50 N LEU A 660 20.247 5.267 -7.946 1.00 0.00 N ATOM 51 CA LEU A 660 21.523 5.193 -8.717 1.00 0.00 C ATOM 52 C LEU A 660 21.400 5.958 -10.037 1.00 0.00 C ATOM 53 O LEU A 660 22.207 5.802 -10.933 1.00 0.00 O ATOM 54 CB LEU A 660 21.747 3.703 -8.975 1.00 0.00 C ATOM 55 CG LEU A 660 22.474 3.082 -7.783 1.00 0.00 C ATOM 56 CD1 LEU A 660 22.241 1.569 -7.773 1.00 0.00 C ATOM 57 CD2 LEU A 660 23.974 3.364 -7.899 1.00 0.00 C ATOM 0 H LEU A 660 19.567 4.539 -8.165 1.00 0.00 H new ATOM 0 HA LEU A 660 22.355 5.642 -8.174 1.00 0.00 H new ATOM 0 HB2 LEU A 660 20.791 3.203 -9.132 1.00 0.00 H new ATOM 0 HB3 LEU A 660 22.333 3.565 -9.884 1.00 0.00 H new ATOM 0 HG LEU A 660 22.091 3.515 -6.859 1.00 0.00 H new ATOM 0 HD11 LEU A 660 22.760 1.127 -6.923 1.00 0.00 H new ATOM 0 HD12 LEU A 660 21.173 1.366 -7.692 1.00 0.00 H new ATOM 0 HD13 LEU A 660 22.624 1.136 -8.697 1.00 0.00 H new ATOM 0 HD21 LEU A 660 24.494 2.922 -7.049 1.00 0.00 H new ATOM 0 HD22 LEU A 660 24.355 2.931 -8.824 1.00 0.00 H new ATOM 0 HD23 LEU A 660 24.142 4.441 -7.907 1.00 0.00 H new ATOM 69 N LEU A 661 20.397 6.782 -10.162 1.00 0.00 N ATOM 70 CA LEU A 661 20.215 7.560 -11.421 1.00 0.00 C ATOM 71 C LEU A 661 20.694 8.996 -11.227 1.00 0.00 C ATOM 72 O LEU A 661 20.798 9.766 -12.162 1.00 0.00 O ATOM 73 CB LEU A 661 18.709 7.538 -11.704 1.00 0.00 C ATOM 74 CG LEU A 661 18.101 6.202 -11.265 1.00 0.00 C ATOM 75 CD1 LEU A 661 16.612 6.190 -11.604 1.00 0.00 C ATOM 76 CD2 LEU A 661 18.803 5.054 -11.996 1.00 0.00 C ATOM 0 H LEU A 661 19.693 6.951 -9.444 1.00 0.00 H new ATOM 0 HA LEU A 661 20.788 7.136 -12.246 1.00 0.00 H new ATOM 0 HB2 LEU A 661 18.222 8.357 -11.176 1.00 0.00 H new ATOM 0 HB3 LEU A 661 18.530 7.694 -12.768 1.00 0.00 H new ATOM 0 HG LEU A 661 18.232 6.077 -10.190 1.00 0.00 H new ATOM 0 HD11 LEU A 661 16.176 5.241 -11.293 1.00 0.00 H new ATOM 0 HD12 LEU A 661 16.113 7.007 -11.082 1.00 0.00 H new ATOM 0 HD13 LEU A 661 16.483 6.314 -12.679 1.00 0.00 H new ATOM 0 HD21 LEU A 661 18.370 4.104 -11.683 1.00 0.00 H new ATOM 0 HD22 LEU A 661 18.674 5.175 -13.072 1.00 0.00 H new ATOM 0 HD23 LEU A 661 19.866 5.065 -11.755 1.00 0.00 H new ATOM 88 N GLU A 662 20.981 9.347 -10.017 1.00 0.00 N ATOM 89 CA GLU A 662 21.458 10.729 -9.719 1.00 0.00 C ATOM 90 C GLU A 662 22.988 10.781 -9.753 1.00 0.00 C ATOM 91 O GLU A 662 23.656 9.775 -9.615 1.00 0.00 O ATOM 92 CB GLU A 662 20.943 11.033 -8.312 1.00 0.00 C ATOM 93 CG GLU A 662 19.428 11.241 -8.357 1.00 0.00 C ATOM 94 CD GLU A 662 19.002 12.134 -7.190 1.00 0.00 C ATOM 95 OE1 GLU A 662 19.684 13.115 -6.939 1.00 0.00 O ATOM 96 OE2 GLU A 662 18.002 11.822 -6.566 1.00 0.00 O ATOM 0 H GLU A 662 20.907 8.734 -9.205 1.00 0.00 H new ATOM 0 HA GLU A 662 21.100 11.454 -10.449 1.00 0.00 H new ATOM 0 HB2 GLU A 662 21.188 10.212 -7.638 1.00 0.00 H new ATOM 0 HB3 GLU A 662 21.432 11.925 -7.919 1.00 0.00 H new ATOM 0 HG2 GLU A 662 19.141 11.699 -9.303 1.00 0.00 H new ATOM 0 HG3 GLU A 662 18.916 10.280 -8.300 1.00 0.00 H new ATOM 103 N LEU A 663 23.548 11.948 -9.936 1.00 0.00 N ATOM 104 CA LEU A 663 25.034 12.067 -9.978 1.00 0.00 C ATOM 105 C LEU A 663 25.632 11.829 -8.589 1.00 0.00 C ATOM 106 O LEU A 663 26.805 11.543 -8.450 1.00 0.00 O ATOM 107 CB LEU A 663 25.305 13.496 -10.443 1.00 0.00 C ATOM 108 CG LEU A 663 25.261 13.546 -11.970 1.00 0.00 C ATOM 109 CD1 LEU A 663 25.392 14.994 -12.435 1.00 0.00 C ATOM 110 CD2 LEU A 663 26.417 12.721 -12.540 1.00 0.00 C ATOM 0 H LEU A 663 23.040 12.824 -10.058 1.00 0.00 H new ATOM 0 HA LEU A 663 25.485 11.330 -10.642 1.00 0.00 H new ATOM 0 HB2 LEU A 663 24.562 14.174 -10.024 1.00 0.00 H new ATOM 0 HB3 LEU A 663 26.279 13.829 -10.084 1.00 0.00 H new ATOM 0 HG LEU A 663 24.314 13.136 -12.320 1.00 0.00 H new ATOM 0 HD11 LEU A 663 25.361 15.031 -13.524 1.00 0.00 H new ATOM 0 HD12 LEU A 663 24.570 15.583 -12.028 1.00 0.00 H new ATOM 0 HD13 LEU A 663 26.339 15.404 -12.085 1.00 0.00 H new ATOM 0 HD21 LEU A 663 26.387 12.756 -13.629 1.00 0.00 H new ATOM 0 HD22 LEU A 663 27.364 13.132 -12.190 1.00 0.00 H new ATOM 0 HD23 LEU A 663 26.325 11.687 -12.207 1.00 0.00 H new ATOM 122 N ASP A 664 24.835 11.945 -7.562 1.00 0.00 N ATOM 123 CA ASP A 664 25.354 11.724 -6.181 1.00 0.00 C ATOM 124 C ASP A 664 25.781 10.264 -6.008 1.00 0.00 C ATOM 125 O ASP A 664 26.910 9.977 -5.659 1.00 0.00 O ATOM 126 CB ASP A 664 24.182 12.053 -5.256 1.00 0.00 C ATOM 127 CG ASP A 664 23.822 13.533 -5.394 1.00 0.00 C ATOM 128 OD1 ASP A 664 24.733 14.331 -5.551 1.00 0.00 O ATOM 129 OD2 ASP A 664 22.644 13.844 -5.340 1.00 0.00 O ATOM 0 H ASP A 664 23.845 12.184 -7.619 1.00 0.00 H new ATOM 0 HA ASP A 664 26.226 12.340 -5.964 1.00 0.00 H new ATOM 0 HB2 ASP A 664 23.321 11.434 -5.508 1.00 0.00 H new ATOM 0 HB3 ASP A 664 24.446 11.827 -4.223 1.00 0.00 H new ATOM 134 N LYS A 665 24.890 9.342 -6.255 1.00 0.00 N ATOM 135 CA LYS A 665 25.247 7.899 -6.110 1.00 0.00 C ATOM 136 C LYS A 665 26.387 7.547 -7.067 1.00 0.00 C ATOM 137 O LYS A 665 27.217 6.707 -6.777 1.00 0.00 O ATOM 138 CB LYS A 665 23.976 7.131 -6.476 1.00 0.00 C ATOM 139 CG LYS A 665 23.216 6.756 -5.199 1.00 0.00 C ATOM 140 CD LYS A 665 22.843 5.273 -5.239 1.00 0.00 C ATOM 141 CE LYS A 665 22.701 4.744 -3.811 1.00 0.00 C ATOM 142 NZ LYS A 665 24.074 4.323 -3.417 1.00 0.00 N ATOM 0 H LYS A 665 23.931 9.524 -6.551 1.00 0.00 H new ATOM 0 HA LYS A 665 25.587 7.654 -5.104 1.00 0.00 H new ATOM 0 HB2 LYS A 665 23.344 7.741 -7.122 1.00 0.00 H new ATOM 0 HB3 LYS A 665 24.231 6.232 -7.037 1.00 0.00 H new ATOM 0 HG2 LYS A 665 23.832 6.963 -4.324 1.00 0.00 H new ATOM 0 HG3 LYS A 665 22.317 7.365 -5.107 1.00 0.00 H new ATOM 0 HD2 LYS A 665 21.908 5.137 -5.783 1.00 0.00 H new ATOM 0 HD3 LYS A 665 23.608 4.709 -5.773 1.00 0.00 H new ATOM 0 HE2 LYS A 665 22.317 5.514 -3.141 1.00 0.00 H new ATOM 0 HE3 LYS A 665 22.004 3.907 -3.768 1.00 0.00 H new ATOM 0 HZ1 LYS A 665 24.057 3.948 -2.447 1.00 0.00 H new ATOM 0 HZ2 LYS A 665 24.411 3.585 -4.068 1.00 0.00 H new ATOM 0 HZ3 LYS A 665 24.714 5.142 -3.461 1.00 0.00 H new ATOM 156 N TRP A 666 26.436 8.186 -8.205 1.00 0.00 N ATOM 157 CA TRP A 666 27.522 7.900 -9.186 1.00 0.00 C ATOM 158 C TRP A 666 28.765 8.732 -8.862 1.00 0.00 C ATOM 159 O TRP A 666 29.845 8.463 -9.350 1.00 0.00 O ATOM 160 CB TRP A 666 26.945 8.317 -10.539 1.00 0.00 C ATOM 161 CG TRP A 666 26.385 7.120 -11.234 1.00 0.00 C ATOM 162 CD1 TRP A 666 25.068 6.866 -11.416 1.00 0.00 C ATOM 163 CD2 TRP A 666 27.103 6.012 -11.841 1.00 0.00 C ATOM 164 NE1 TRP A 666 24.935 5.669 -12.097 1.00 0.00 N ATOM 165 CE2 TRP A 666 26.163 5.103 -12.381 1.00 0.00 C ATOM 166 CE3 TRP A 666 28.467 5.712 -11.971 1.00 0.00 C ATOM 167 CZ2 TRP A 666 26.565 3.936 -13.029 1.00 0.00 C ATOM 168 CZ3 TRP A 666 28.879 4.538 -12.623 1.00 0.00 C ATOM 169 CH2 TRP A 666 27.929 3.651 -13.151 1.00 0.00 C ATOM 0 H TRP A 666 25.767 8.898 -8.499 1.00 0.00 H new ATOM 0 HA TRP A 666 27.827 6.854 -9.170 1.00 0.00 H new ATOM 0 HB2 TRP A 666 26.166 9.066 -10.398 1.00 0.00 H new ATOM 0 HB3 TRP A 666 27.721 8.776 -11.151 1.00 0.00 H new ATOM 0 HD1 TRP A 666 24.255 7.494 -11.084 1.00 0.00 H new ATOM 0 HE1 TRP A 666 24.040 5.255 -12.358 1.00 0.00 H new ATOM 0 HE3 TRP A 666 29.206 6.388 -11.567 1.00 0.00 H new ATOM 0 HZ2 TRP A 666 25.829 3.257 -13.434 1.00 0.00 H new ATOM 0 HZ3 TRP A 666 29.932 4.317 -12.718 1.00 0.00 H new ATOM 0 HH2 TRP A 666 28.250 2.749 -13.651 1.00 0.00 H new ATOM 180 N ALA A 667 28.617 9.760 -8.069 1.00 0.00 N ATOM 181 CA ALA A 667 29.795 10.620 -7.753 1.00 0.00 C ATOM 182 C ALA A 667 30.826 9.858 -6.919 1.00 0.00 C ATOM 183 O ALA A 667 32.017 10.043 -7.073 1.00 0.00 O ATOM 184 CB ALA A 667 29.230 11.803 -6.971 1.00 0.00 C ATOM 0 H ALA A 667 27.740 10.040 -7.630 1.00 0.00 H new ATOM 0 HA ALA A 667 30.314 10.940 -8.657 1.00 0.00 H new ATOM 0 HB1 ALA A 667 30.040 12.482 -6.703 1.00 0.00 H new ATOM 0 HB2 ALA A 667 28.502 12.332 -7.587 1.00 0.00 H new ATOM 0 HB3 ALA A 667 28.744 11.441 -6.065 1.00 0.00 H new ATOM 190 N SER A 668 30.382 9.007 -6.032 1.00 0.00 N ATOM 191 CA SER A 668 31.349 8.246 -5.189 1.00 0.00 C ATOM 192 C SER A 668 32.177 7.297 -6.058 1.00 0.00 C ATOM 193 O SER A 668 33.204 6.802 -5.638 1.00 0.00 O ATOM 194 CB SER A 668 30.496 7.468 -4.188 1.00 0.00 C ATOM 195 OG SER A 668 29.745 6.479 -4.880 1.00 0.00 O ATOM 0 H SER A 668 29.397 8.807 -5.856 1.00 0.00 H new ATOM 0 HA SER A 668 32.055 8.903 -4.682 1.00 0.00 H new ATOM 0 HB2 SER A 668 31.132 6.999 -3.438 1.00 0.00 H new ATOM 0 HB3 SER A 668 29.826 8.146 -3.659 1.00 0.00 H new ATOM 0 HG SER A 668 29.009 6.907 -5.366 1.00 0.00 H new ATOM 201 N LEU A 669 31.754 7.051 -7.270 1.00 0.00 N ATOM 202 CA LEU A 669 32.528 6.150 -8.161 1.00 0.00 C ATOM 203 C LEU A 669 33.685 6.918 -8.797 1.00 0.00 C ATOM 204 O LEU A 669 34.804 6.450 -8.849 1.00 0.00 O ATOM 205 CB LEU A 669 31.523 5.707 -9.212 1.00 0.00 C ATOM 206 CG LEU A 669 30.711 4.538 -8.658 1.00 0.00 C ATOM 207 CD1 LEU A 669 29.309 5.020 -8.295 1.00 0.00 C ATOM 208 CD2 LEU A 669 30.618 3.432 -9.711 1.00 0.00 C ATOM 0 H LEU A 669 30.903 7.438 -7.678 1.00 0.00 H new ATOM 0 HA LEU A 669 32.968 5.303 -7.635 1.00 0.00 H new ATOM 0 HB2 LEU A 669 30.863 6.534 -9.474 1.00 0.00 H new ATOM 0 HB3 LEU A 669 32.039 5.409 -10.125 1.00 0.00 H new ATOM 0 HG LEU A 669 31.201 4.146 -7.767 1.00 0.00 H new ATOM 0 HD11 LEU A 669 28.729 4.186 -7.900 1.00 0.00 H new ATOM 0 HD12 LEU A 669 29.378 5.804 -7.541 1.00 0.00 H new ATOM 0 HD13 LEU A 669 28.818 5.414 -9.185 1.00 0.00 H new ATOM 0 HD21 LEU A 669 30.038 2.599 -9.313 1.00 0.00 H new ATOM 0 HD22 LEU A 669 30.129 3.821 -10.605 1.00 0.00 H new ATOM 0 HD23 LEU A 669 31.620 3.087 -9.966 1.00 0.00 H new ATOM 220 N TRP A 670 33.425 8.119 -9.258 1.00 0.00 N ATOM 221 CA TRP A 670 34.511 8.944 -9.858 1.00 0.00 C ATOM 222 C TRP A 670 35.601 9.131 -8.804 1.00 0.00 C ATOM 223 O TRP A 670 36.778 9.150 -9.108 1.00 0.00 O ATOM 224 CB TRP A 670 33.858 10.281 -10.214 1.00 0.00 C ATOM 225 CG TRP A 670 34.566 10.890 -11.382 1.00 0.00 C ATOM 226 CD1 TRP A 670 34.056 10.987 -12.632 1.00 0.00 C ATOM 227 CD2 TRP A 670 35.895 11.487 -11.434 1.00 0.00 C ATOM 228 NE1 TRP A 670 34.988 11.604 -13.447 1.00 0.00 N ATOM 229 CE2 TRP A 670 36.137 11.932 -12.755 1.00 0.00 C ATOM 230 CE3 TRP A 670 36.902 11.684 -10.473 1.00 0.00 C ATOM 231 CZ2 TRP A 670 37.338 12.550 -13.110 1.00 0.00 C ATOM 232 CZ3 TRP A 670 38.111 12.305 -10.826 1.00 0.00 C ATOM 233 CH2 TRP A 670 38.328 12.737 -12.142 1.00 0.00 C ATOM 0 H TRP A 670 32.505 8.560 -9.243 1.00 0.00 H new ATOM 0 HA TRP A 670 34.964 8.490 -10.739 1.00 0.00 H new ATOM 0 HB2 TRP A 670 32.805 10.131 -10.452 1.00 0.00 H new ATOM 0 HB3 TRP A 670 33.898 10.956 -9.359 1.00 0.00 H new ATOM 0 HD1 TRP A 670 33.082 10.640 -12.942 1.00 0.00 H new ATOM 0 HE1 TRP A 670 34.844 11.794 -14.439 1.00 0.00 H new ATOM 0 HE3 TRP A 670 36.745 11.355 -9.456 1.00 0.00 H new ATOM 0 HZ2 TRP A 670 37.500 12.881 -14.125 1.00 0.00 H new ATOM 0 HZ3 TRP A 670 38.878 12.451 -10.080 1.00 0.00 H new ATOM 0 HH2 TRP A 670 39.260 13.214 -12.407 1.00 0.00 H new ATOM 244 N ALA A 671 35.214 9.246 -7.560 1.00 0.00 N ATOM 245 CA ALA A 671 36.217 9.406 -6.473 1.00 0.00 C ATOM 246 C ALA A 671 36.935 8.075 -6.265 1.00 0.00 C ATOM 247 O ALA A 671 38.058 8.021 -5.808 1.00 0.00 O ATOM 248 CB ALA A 671 35.410 9.787 -5.230 1.00 0.00 C ATOM 0 H ALA A 671 34.242 9.236 -7.252 1.00 0.00 H new ATOM 0 HA ALA A 671 36.972 10.160 -6.698 1.00 0.00 H new ATOM 0 HB1 ALA A 671 36.085 9.922 -4.385 1.00 0.00 H new ATOM 0 HB2 ALA A 671 34.872 10.716 -5.416 1.00 0.00 H new ATOM 0 HB3 ALA A 671 34.697 8.994 -5.002 1.00 0.00 H new ATOM 254 N TRP A 672 36.254 6.998 -6.561 1.00 0.00 N ATOM 255 CA TRP A 672 36.832 5.641 -6.348 1.00 0.00 C ATOM 256 C TRP A 672 38.112 5.441 -7.167 1.00 0.00 C ATOM 257 O TRP A 672 39.127 5.025 -6.642 1.00 0.00 O ATOM 258 CB TRP A 672 35.726 4.673 -6.788 1.00 0.00 C ATOM 259 CG TRP A 672 35.368 3.781 -5.645 1.00 0.00 C ATOM 260 CD1 TRP A 672 34.359 3.989 -4.766 1.00 0.00 C ATOM 261 CD2 TRP A 672 36.010 2.548 -5.246 1.00 0.00 C ATOM 262 NE1 TRP A 672 34.351 2.952 -3.848 1.00 0.00 N ATOM 263 CE2 TRP A 672 35.353 2.037 -4.105 1.00 0.00 C ATOM 264 CE3 TRP A 672 37.092 1.837 -5.766 1.00 0.00 C ATOM 265 CZ2 TRP A 672 35.765 0.850 -3.498 1.00 0.00 C ATOM 266 CZ3 TRP A 672 37.515 0.642 -5.165 1.00 0.00 C ATOM 267 CH2 TRP A 672 36.853 0.150 -4.029 1.00 0.00 C ATOM 0 H TRP A 672 35.310 7.003 -6.946 1.00 0.00 H new ATOM 0 HA TRP A 672 37.126 5.481 -5.311 1.00 0.00 H new ATOM 0 HB2 TRP A 672 34.849 5.230 -7.118 1.00 0.00 H new ATOM 0 HB3 TRP A 672 36.064 4.078 -7.637 1.00 0.00 H new ATOM 0 HD1 TRP A 672 33.675 4.824 -4.779 1.00 0.00 H new ATOM 0 HE1 TRP A 672 33.687 2.874 -3.077 1.00 0.00 H new ATOM 0 HE3 TRP A 672 37.608 2.210 -6.638 1.00 0.00 H new ATOM 0 HZ2 TRP A 672 35.249 0.475 -2.627 1.00 0.00 H new ATOM 0 HZ3 TRP A 672 38.352 0.099 -5.578 1.00 0.00 H new ATOM 0 HH2 TRP A 672 37.184 -0.768 -3.566 1.00 0.00 H new ATOM 278 N PHE A 673 38.078 5.701 -8.443 1.00 0.00 N ATOM 279 CA PHE A 673 39.301 5.496 -9.277 1.00 0.00 C ATOM 280 C PHE A 673 40.523 6.168 -8.631 1.00 0.00 C ATOM 281 O PHE A 673 41.586 5.584 -8.543 1.00 0.00 O ATOM 282 CB PHE A 673 38.979 6.147 -10.623 1.00 0.00 C ATOM 283 CG PHE A 673 38.453 5.103 -11.578 1.00 0.00 C ATOM 284 CD1 PHE A 673 39.304 4.101 -12.058 1.00 0.00 C ATOM 285 CD2 PHE A 673 37.113 5.137 -11.982 1.00 0.00 C ATOM 286 CE1 PHE A 673 38.816 3.132 -12.943 1.00 0.00 C ATOM 287 CE2 PHE A 673 36.624 4.169 -12.867 1.00 0.00 C ATOM 288 CZ PHE A 673 37.477 3.166 -13.348 1.00 0.00 C ATOM 0 H PHE A 673 37.261 6.046 -8.946 1.00 0.00 H new ATOM 0 HA PHE A 673 39.548 4.439 -9.381 1.00 0.00 H new ATOM 0 HB2 PHE A 673 38.240 6.937 -10.489 1.00 0.00 H new ATOM 0 HB3 PHE A 673 39.873 6.614 -11.036 1.00 0.00 H new ATOM 0 HD1 PHE A 673 40.338 4.075 -11.746 1.00 0.00 H new ATOM 0 HD2 PHE A 673 36.457 5.910 -11.611 1.00 0.00 H new ATOM 0 HE1 PHE A 673 39.473 2.359 -13.313 1.00 0.00 H new ATOM 0 HE2 PHE A 673 35.590 4.195 -13.179 1.00 0.00 H new ATOM 0 HZ PHE A 673 37.101 2.419 -14.031 1.00 0.00 H new ATOM 298 N ALA A 674 40.387 7.397 -8.199 1.00 0.00 N ATOM 299 CA ALA A 674 41.552 8.109 -7.583 1.00 0.00 C ATOM 300 C ALA A 674 41.891 7.574 -6.179 1.00 0.00 C ATOM 301 O ALA A 674 42.682 8.163 -5.467 1.00 0.00 O ATOM 302 CB ALA A 674 41.107 9.567 -7.494 1.00 0.00 C ATOM 0 H ALA A 674 39.523 7.938 -8.245 1.00 0.00 H new ATOM 0 HA ALA A 674 42.455 7.968 -8.177 1.00 0.00 H new ATOM 0 HB1 ALA A 674 41.904 10.164 -7.052 1.00 0.00 H new ATOM 0 HB2 ALA A 674 40.885 9.941 -8.493 1.00 0.00 H new ATOM 0 HB3 ALA A 674 40.214 9.638 -6.873 1.00 0.00 H new ATOM 308 N ILE A 675 41.329 6.464 -5.778 1.00 0.00 N ATOM 309 CA ILE A 675 41.651 5.902 -4.435 1.00 0.00 C ATOM 310 C ILE A 675 42.870 4.985 -4.536 1.00 0.00 C ATOM 311 O ILE A 675 42.798 3.800 -4.279 1.00 0.00 O ATOM 312 CB ILE A 675 40.427 5.101 -4.047 1.00 0.00 C ATOM 313 CG1 ILE A 675 39.212 6.033 -3.991 1.00 0.00 C ATOM 314 CG2 ILE A 675 40.647 4.441 -2.684 1.00 0.00 C ATOM 315 CD1 ILE A 675 38.104 5.419 -3.125 1.00 0.00 C ATOM 0 H ILE A 675 40.660 5.922 -6.324 1.00 0.00 H new ATOM 0 HA ILE A 675 41.885 6.676 -3.704 1.00 0.00 H new ATOM 0 HB ILE A 675 40.251 4.321 -4.788 1.00 0.00 H new ATOM 0 HG12 ILE A 675 39.506 7.000 -3.584 1.00 0.00 H new ATOM 0 HG13 ILE A 675 38.837 6.212 -4.999 1.00 0.00 H new ATOM 0 HG21 ILE A 675 39.762 3.866 -2.411 1.00 0.00 H new ATOM 0 HG22 ILE A 675 41.509 3.777 -2.736 1.00 0.00 H new ATOM 0 HG23 ILE A 675 40.826 5.210 -1.932 1.00 0.00 H new ATOM 0 HD11 ILE A 675 37.249 6.094 -3.096 1.00 0.00 H new ATOM 0 HD12 ILE A 675 37.798 4.463 -3.550 1.00 0.00 H new ATOM 0 HD13 ILE A 675 38.478 5.263 -2.113 1.00 0.00 H new ATOM 327 N THR A 676 43.982 5.527 -4.914 1.00 0.00 N ATOM 328 CA THR A 676 45.222 4.704 -5.044 1.00 0.00 C ATOM 329 C THR A 676 45.915 4.562 -3.669 1.00 0.00 C ATOM 330 O THR A 676 47.122 4.476 -3.564 1.00 0.00 O ATOM 331 CB THR A 676 46.065 5.474 -6.087 1.00 0.00 C ATOM 332 OG1 THR A 676 46.204 4.672 -7.251 1.00 0.00 O ATOM 333 CG2 THR A 676 47.455 5.819 -5.553 1.00 0.00 C ATOM 0 H THR A 676 44.095 6.515 -5.143 1.00 0.00 H new ATOM 0 HA THR A 676 45.047 3.678 -5.368 1.00 0.00 H new ATOM 0 HB THR A 676 45.550 6.407 -6.315 1.00 0.00 H new ATOM 0 HG1 THR A 676 46.736 5.154 -7.918 1.00 0.00 H new ATOM 0 HG21 THR A 676 48.014 6.359 -6.317 1.00 0.00 H new ATOM 0 HG22 THR A 676 47.359 6.443 -4.664 1.00 0.00 H new ATOM 0 HG23 THR A 676 47.984 4.901 -5.297 1.00 0.00 H new ATOM 341 N ASN A 677 45.148 4.508 -2.610 1.00 0.00 N ATOM 342 CA ASN A 677 45.753 4.355 -1.254 1.00 0.00 C ATOM 343 C ASN A 677 45.870 2.870 -0.881 1.00 0.00 C ATOM 344 O ASN A 677 46.526 2.516 0.077 1.00 0.00 O ATOM 345 CB ASN A 677 44.787 5.070 -0.308 1.00 0.00 C ATOM 346 CG ASN A 677 45.274 6.500 -0.068 1.00 0.00 C ATOM 347 OD1 ASN A 677 46.455 6.733 0.098 1.00 0.00 O ATOM 348 ND2 ASN A 677 44.407 7.476 -0.041 1.00 0.00 N ATOM 0 H ASN A 677 44.130 4.563 -2.626 1.00 0.00 H new ATOM 0 HA ASN A 677 46.759 4.771 -1.205 1.00 0.00 H new ATOM 0 HB2 ASN A 677 43.785 5.083 -0.736 1.00 0.00 H new ATOM 0 HB3 ASN A 677 44.723 4.533 0.638 1.00 0.00 H new ATOM 0 HD21 ASN A 677 44.721 8.433 0.119 1.00 0.00 H new ATOM 0 HD22 ASN A 677 43.415 7.281 -0.180 1.00 0.00 H new ATOM 355 N TRP A 678 45.241 2.002 -1.630 1.00 0.00 N ATOM 356 CA TRP A 678 45.322 0.543 -1.314 1.00 0.00 C ATOM 357 C TRP A 678 46.529 -0.099 -2.010 1.00 0.00 C ATOM 358 O TRP A 678 46.858 -1.247 -1.785 1.00 0.00 O ATOM 359 CB TRP A 678 44.019 -0.066 -1.844 1.00 0.00 C ATOM 360 CG TRP A 678 43.861 0.221 -3.304 1.00 0.00 C ATOM 361 CD1 TRP A 678 43.050 1.166 -3.829 1.00 0.00 C ATOM 362 CD2 TRP A 678 44.508 -0.434 -4.429 1.00 0.00 C ATOM 363 NE1 TRP A 678 43.163 1.135 -5.207 1.00 0.00 N ATOM 364 CE2 TRP A 678 44.050 0.163 -5.626 1.00 0.00 C ATOM 365 CE3 TRP A 678 45.440 -1.476 -4.521 1.00 0.00 C ATOM 366 CZ2 TRP A 678 44.504 -0.264 -6.874 1.00 0.00 C ATOM 367 CZ3 TRP A 678 45.899 -1.912 -5.775 1.00 0.00 C ATOM 368 CH2 TRP A 678 45.432 -1.306 -6.950 1.00 0.00 C ATOM 0 H TRP A 678 44.676 2.239 -2.445 1.00 0.00 H new ATOM 0 HA TRP A 678 45.446 0.374 -0.244 1.00 0.00 H new ATOM 0 HB2 TRP A 678 44.020 -1.143 -1.677 1.00 0.00 H new ATOM 0 HB3 TRP A 678 43.171 0.341 -1.294 1.00 0.00 H new ATOM 0 HD1 TRP A 678 42.417 1.836 -3.265 1.00 0.00 H new ATOM 0 HE1 TRP A 678 42.653 1.754 -5.837 1.00 0.00 H new ATOM 0 HE3 TRP A 678 45.808 -1.947 -3.622 1.00 0.00 H new ATOM 0 HZ2 TRP A 678 44.141 0.207 -7.775 1.00 0.00 H new ATOM 0 HZ3 TRP A 678 46.615 -2.718 -5.834 1.00 0.00 H new ATOM 0 HH2 TRP A 678 45.789 -1.644 -7.912 1.00 0.00 H new ATOM 379 N LEU A 679 47.181 0.647 -2.861 1.00 0.00 N ATOM 380 CA LEU A 679 48.361 0.107 -3.592 1.00 0.00 C ATOM 381 C LEU A 679 49.557 -0.083 -2.655 1.00 0.00 C ATOM 382 O LEU A 679 50.397 -0.933 -2.875 1.00 0.00 O ATOM 383 CB LEU A 679 48.663 1.147 -4.654 1.00 0.00 C ATOM 384 CG LEU A 679 47.694 0.955 -5.819 1.00 0.00 C ATOM 385 CD1 LEU A 679 47.064 2.294 -6.181 1.00 0.00 C ATOM 386 CD2 LEU A 679 48.447 0.396 -7.029 1.00 0.00 C ATOM 0 H LEU A 679 46.944 1.614 -3.082 1.00 0.00 H new ATOM 0 HA LEU A 679 48.161 -0.875 -4.020 1.00 0.00 H new ATOM 0 HB2 LEU A 679 48.561 2.150 -4.240 1.00 0.00 H new ATOM 0 HB3 LEU A 679 49.692 1.047 -4.999 1.00 0.00 H new ATOM 0 HG LEU A 679 46.912 0.253 -5.528 1.00 0.00 H new ATOM 0 HD11 LEU A 679 46.372 2.158 -7.012 1.00 0.00 H new ATOM 0 HD12 LEU A 679 46.523 2.686 -5.320 1.00 0.00 H new ATOM 0 HD13 LEU A 679 47.845 2.997 -6.470 1.00 0.00 H new ATOM 0 HD21 LEU A 679 47.753 0.260 -7.858 1.00 0.00 H new ATOM 0 HD22 LEU A 679 49.232 1.093 -7.323 1.00 0.00 H new ATOM 0 HD23 LEU A 679 48.893 -0.564 -6.768 1.00 0.00 H new ATOM 398 N TRP A 680 49.645 0.705 -1.617 1.00 0.00 N ATOM 399 CA TRP A 680 50.796 0.565 -0.675 1.00 0.00 C ATOM 400 C TRP A 680 50.774 -0.810 -0.002 1.00 0.00 C ATOM 401 O TRP A 680 51.797 -1.311 0.423 1.00 0.00 O ATOM 402 CB TRP A 680 50.639 1.711 0.342 1.00 0.00 C ATOM 403 CG TRP A 680 50.096 1.197 1.643 1.00 0.00 C ATOM 404 CD1 TRP A 680 48.823 1.355 2.071 1.00 0.00 C ATOM 405 CD2 TRP A 680 50.789 0.451 2.686 1.00 0.00 C ATOM 406 NE1 TRP A 680 48.689 0.753 3.309 1.00 0.00 N ATOM 407 CE2 TRP A 680 49.873 0.181 3.731 1.00 0.00 C ATOM 408 CE3 TRP A 680 52.108 -0.015 2.827 1.00 0.00 C ATOM 409 CZ2 TRP A 680 50.252 -0.525 4.873 1.00 0.00 C ATOM 410 CZ3 TRP A 680 52.494 -0.725 3.974 1.00 0.00 C ATOM 411 CH2 TRP A 680 51.568 -0.979 4.996 1.00 0.00 C ATOM 0 H TRP A 680 48.974 1.436 -1.380 1.00 0.00 H new ATOM 0 HA TRP A 680 51.758 0.630 -1.184 1.00 0.00 H new ATOM 0 HB2 TRP A 680 51.604 2.190 0.509 1.00 0.00 H new ATOM 0 HB3 TRP A 680 49.971 2.472 -0.061 1.00 0.00 H new ATOM 0 HD1 TRP A 680 48.039 1.868 1.534 1.00 0.00 H new ATOM 0 HE1 TRP A 680 47.821 0.734 3.845 1.00 0.00 H new ATOM 0 HE3 TRP A 680 52.830 0.175 2.046 1.00 0.00 H new ATOM 0 HZ2 TRP A 680 49.534 -0.719 5.656 1.00 0.00 H new ATOM 0 HZ3 TRP A 680 53.510 -1.078 4.070 1.00 0.00 H new ATOM 0 HH2 TRP A 680 51.871 -1.525 5.877 1.00 0.00 H new ATOM 422 N TYR A 681 49.630 -1.437 0.087 1.00 0.00 N ATOM 423 CA TYR A 681 49.582 -2.786 0.720 1.00 0.00 C ATOM 424 C TYR A 681 50.467 -3.742 -0.082 1.00 0.00 C ATOM 425 O TYR A 681 51.009 -4.693 0.448 1.00 0.00 O ATOM 426 CB TYR A 681 48.114 -3.216 0.660 1.00 0.00 C ATOM 427 CG TYR A 681 47.959 -4.573 1.302 1.00 0.00 C ATOM 428 CD1 TYR A 681 47.719 -4.674 2.678 1.00 0.00 C ATOM 429 CD2 TYR A 681 48.056 -5.732 0.522 1.00 0.00 C ATOM 430 CE1 TYR A 681 47.574 -5.934 3.273 1.00 0.00 C ATOM 431 CE2 TYR A 681 47.911 -6.991 1.117 1.00 0.00 C ATOM 432 CZ TYR A 681 47.671 -7.092 2.492 1.00 0.00 C ATOM 433 OH TYR A 681 47.529 -8.333 3.079 1.00 0.00 O ATOM 0 H TYR A 681 48.736 -1.077 -0.248 1.00 0.00 H new ATOM 0 HA TYR A 681 49.944 -2.785 1.748 1.00 0.00 H new ATOM 0 HB2 TYR A 681 47.489 -2.486 1.174 1.00 0.00 H new ATOM 0 HB3 TYR A 681 47.777 -3.252 -0.376 1.00 0.00 H new ATOM 0 HD1 TYR A 681 47.646 -3.781 3.280 1.00 0.00 H new ATOM 0 HD2 TYR A 681 48.243 -5.655 -0.539 1.00 0.00 H new ATOM 0 HE1 TYR A 681 47.387 -6.012 4.334 1.00 0.00 H new ATOM 0 HE2 TYR A 681 47.984 -7.884 0.515 1.00 0.00 H new ATOM 0 HH TYR A 681 47.623 -9.030 2.397 1.00 0.00 H new ATOM 443 N ILE A 682 50.629 -3.489 -1.355 1.00 0.00 N ATOM 444 CA ILE A 682 51.491 -4.375 -2.181 1.00 0.00 C ATOM 445 C ILE A 682 52.845 -3.705 -2.412 1.00 0.00 C ATOM 446 O ILE A 682 53.027 -2.952 -3.350 1.00 0.00 O ATOM 447 CB ILE A 682 50.769 -4.560 -3.514 1.00 0.00 C ATOM 448 CG1 ILE A 682 49.249 -4.413 -3.331 1.00 0.00 C ATOM 449 CG2 ILE A 682 51.088 -5.953 -4.049 1.00 0.00 C ATOM 450 CD1 ILE A 682 48.530 -4.765 -4.635 1.00 0.00 C ATOM 0 H ILE A 682 50.202 -2.709 -1.854 1.00 0.00 H new ATOM 0 HA ILE A 682 51.666 -5.332 -1.690 1.00 0.00 H new ATOM 0 HB ILE A 682 51.105 -3.797 -4.217 1.00 0.00 H new ATOM 0 HG12 ILE A 682 48.906 -5.066 -2.529 1.00 0.00 H new ATOM 0 HG13 ILE A 682 49.007 -3.392 -3.036 1.00 0.00 H new ATOM 0 HG21 ILE A 682 50.580 -6.102 -5.002 1.00 0.00 H new ATOM 0 HG22 ILE A 682 52.164 -6.050 -4.193 1.00 0.00 H new ATOM 0 HG23 ILE A 682 50.748 -6.703 -3.335 1.00 0.00 H new ATOM 0 HD11 ILE A 682 47.454 -4.659 -4.497 1.00 0.00 H new ATOM 0 HD12 ILE A 682 48.863 -4.094 -5.427 1.00 0.00 H new ATOM 0 HD13 ILE A 682 48.760 -5.794 -4.911 1.00 0.00 H new ATOM 462 N LYS A 683 53.787 -3.975 -1.567 1.00 0.00 N ATOM 463 CA LYS A 683 55.139 -3.362 -1.720 1.00 0.00 C ATOM 464 C LYS A 683 56.037 -4.268 -2.566 1.00 0.00 C ATOM 465 O LYS A 683 56.123 -5.444 -2.253 1.00 0.00 O ATOM 466 CB LYS A 683 55.683 -3.244 -0.296 1.00 0.00 C ATOM 467 CG LYS A 683 56.827 -2.230 -0.270 1.00 0.00 C ATOM 468 CD LYS A 683 58.148 -2.941 -0.575 1.00 0.00 C ATOM 469 CE LYS A 683 59.305 -2.158 0.049 1.00 0.00 C ATOM 470 NZ LYS A 683 60.454 -3.107 0.050 1.00 0.00 N ATOM 471 OXT LYS A 683 56.625 -3.770 -3.512 1.00 0.00 O ATOM 0 H LYS A 683 53.685 -4.599 -0.767 1.00 0.00 H new ATOM 0 HA LYS A 683 55.101 -2.396 -2.223 1.00 0.00 H new ATOM 0 HB2 LYS A 683 54.890 -2.931 0.383 1.00 0.00 H new ATOM 0 HB3 LYS A 683 56.035 -4.215 0.052 1.00 0.00 H new ATOM 0 HG2 LYS A 683 56.647 -1.444 -1.004 1.00 0.00 H new ATOM 0 HG3 LYS A 683 56.878 -1.749 0.707 1.00 0.00 H new ATOM 0 HD2 LYS A 683 58.127 -3.956 -0.179 1.00 0.00 H new ATOM 0 HD3 LYS A 683 58.289 -3.022 -1.653 1.00 0.00 H new ATOM 0 HE2 LYS A 683 59.533 -1.262 -0.529 1.00 0.00 H new ATOM 0 HE3 LYS A 683 59.061 -1.832 1.060 1.00 0.00 H new ATOM 0 HZ1 LYS A 683 61.287 -2.643 0.464 1.00 0.00 H new ATOM 0 HZ2 LYS A 683 60.210 -3.947 0.613 1.00 0.00 H new ATOM 0 HZ3 LYS A 683 60.667 -3.395 -0.926 1.00 0.00 H new TER 485 LYS A 683