USER MOD reduce.3.24.130724 H: found=0, std=0, add=238, rem=0, adj=4 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 180:sc= 0 USER MOD Single : A 667 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 668 ASN : amide:sc= -0.373 K(o=-0.37,f=-1.1) USER MOD Single : A 671 ASN :FLIP amide:sc= -0.31 F(o=-0.99!,f=-0.31) USER MOD Single : A 674 ASN : amide:sc= -1.56 K(o=-1.6,f=-2.3!) USER MOD Single : A 676 THR OG1 : rot 102:sc= 0.104 USER MOD Single : A 677 ASN : amide:sc= -0.384 K(o=-0.38,f=-1.2!) 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 14.670 -7.455 2.989 1.00 0.00 N ATOM 2 CA GLU A 657 15.298 -7.131 4.302 1.00 0.00 C ATOM 3 C GLU A 657 15.519 -5.621 4.425 1.00 0.00 C ATOM 4 O GLU A 657 14.932 -4.965 5.265 1.00 0.00 O ATOM 5 CB GLU A 657 16.638 -7.868 4.294 1.00 0.00 C ATOM 6 CG GLU A 657 16.432 -9.308 4.769 1.00 0.00 C ATOM 7 CD GLU A 657 17.727 -9.828 5.397 1.00 0.00 C ATOM 8 OE1 GLU A 657 18.658 -10.092 4.654 1.00 0.00 O ATOM 9 OE2 GLU A 657 17.766 -9.952 6.610 1.00 0.00 O ATOM 0 HA GLU A 657 14.672 -7.431 5.143 1.00 0.00 H new ATOM 0 HB2 GLU A 657 17.062 -7.862 3.290 1.00 0.00 H new ATOM 0 HB3 GLU A 657 17.349 -7.358 4.943 1.00 0.00 H new ATOM 0 HG2 GLU A 657 15.620 -9.350 5.495 1.00 0.00 H new ATOM 0 HG3 GLU A 657 16.142 -9.941 3.930 1.00 0.00 H new ATOM 18 N LYS A 658 16.361 -5.067 3.596 1.00 0.00 N ATOM 19 CA LYS A 658 16.623 -3.599 3.661 1.00 0.00 C ATOM 20 C LYS A 658 16.454 -2.969 2.276 1.00 0.00 C ATOM 21 O LYS A 658 16.522 -3.642 1.266 1.00 0.00 O ATOM 22 CB LYS A 658 18.074 -3.476 4.133 1.00 0.00 C ATOM 23 CG LYS A 658 18.107 -3.060 5.607 1.00 0.00 C ATOM 24 CD LYS A 658 18.483 -4.267 6.471 1.00 0.00 C ATOM 25 CE LYS A 658 17.211 -4.927 7.009 1.00 0.00 C ATOM 26 NZ LYS A 658 17.535 -5.296 8.415 1.00 0.00 N ATOM 0 H LYS A 658 16.880 -5.568 2.875 1.00 0.00 H new ATOM 0 HA LYS A 658 15.932 -3.086 4.329 1.00 0.00 H new ATOM 0 HB2 LYS A 658 18.590 -4.427 4.002 1.00 0.00 H new ATOM 0 HB3 LYS A 658 18.602 -2.741 3.526 1.00 0.00 H new ATOM 0 HG2 LYS A 658 18.829 -2.256 5.753 1.00 0.00 H new ATOM 0 HG3 LYS A 658 17.134 -2.673 5.908 1.00 0.00 H new ATOM 0 HD2 LYS A 658 19.056 -4.984 5.883 1.00 0.00 H new ATOM 0 HD3 LYS A 658 19.119 -3.951 7.298 1.00 0.00 H new ATOM 0 HE2 LYS A 658 16.363 -4.244 6.965 1.00 0.00 H new ATOM 0 HE3 LYS A 658 16.943 -5.805 6.422 1.00 0.00 H new ATOM 0 HZ1 LYS A 658 16.710 -5.755 8.852 1.00 0.00 H new ATOM 0 HZ2 LYS A 658 18.342 -5.952 8.425 1.00 0.00 H new ATOM 0 HZ3 LYS A 658 17.779 -4.439 8.951 1.00 0.00 H new ATOM 40 N ASP A 659 16.238 -1.682 2.223 1.00 0.00 N ATOM 41 CA ASP A 659 16.066 -1.007 0.903 1.00 0.00 C ATOM 42 C ASP A 659 17.340 -1.149 0.067 1.00 0.00 C ATOM 43 O ASP A 659 18.150 -2.025 0.300 1.00 0.00 O ATOM 44 CB ASP A 659 15.804 0.463 1.237 1.00 0.00 C ATOM 45 CG ASP A 659 14.714 1.011 0.314 1.00 0.00 C ATOM 46 OD1 ASP A 659 13.775 0.281 0.040 1.00 0.00 O ATOM 47 OD2 ASP A 659 14.837 2.150 -0.104 1.00 0.00 O ATOM 0 H ASP A 659 16.173 -1.069 3.036 1.00 0.00 H new ATOM 0 HA ASP A 659 15.254 -1.442 0.321 1.00 0.00 H new ATOM 0 HB2 ASP A 659 15.496 0.561 2.278 1.00 0.00 H new ATOM 0 HB3 ASP A 659 16.720 1.042 1.119 1.00 0.00 H new ATOM 52 N LEU A 660 17.524 -0.293 -0.902 1.00 0.00 N ATOM 53 CA LEU A 660 18.748 -0.380 -1.753 1.00 0.00 C ATOM 54 C LEU A 660 19.855 0.489 -1.169 1.00 0.00 C ATOM 55 O LEU A 660 21.015 0.126 -1.169 1.00 0.00 O ATOM 56 CB LEU A 660 18.325 0.145 -3.127 1.00 0.00 C ATOM 57 CG LEU A 660 17.132 -0.664 -3.646 1.00 0.00 C ATOM 58 CD1 LEU A 660 15.844 0.147 -3.470 1.00 0.00 C ATOM 59 CD2 LEU A 660 17.335 -0.980 -5.129 1.00 0.00 C ATOM 0 H LEU A 660 16.881 0.462 -1.142 1.00 0.00 H new ATOM 0 HA LEU A 660 19.135 -1.397 -1.811 1.00 0.00 H new ATOM 0 HB2 LEU A 660 18.058 1.200 -3.057 1.00 0.00 H new ATOM 0 HB3 LEU A 660 19.158 0.072 -3.827 1.00 0.00 H new ATOM 0 HG LEU A 660 17.055 -1.594 -3.082 1.00 0.00 H new ATOM 0 HD11 LEU A 660 14.997 -0.431 -3.840 1.00 0.00 H new ATOM 0 HD12 LEU A 660 15.697 0.371 -2.414 1.00 0.00 H new ATOM 0 HD13 LEU A 660 15.921 1.078 -4.031 1.00 0.00 H new ATOM 0 HD21 LEU A 660 16.486 -1.556 -5.498 1.00 0.00 H new ATOM 0 HD22 LEU A 660 17.415 -0.050 -5.692 1.00 0.00 H new ATOM 0 HD23 LEU A 660 18.249 -1.560 -5.256 1.00 0.00 H new ATOM 71 N LEU A 661 19.500 1.637 -0.680 1.00 0.00 N ATOM 72 CA LEU A 661 20.519 2.551 -0.098 1.00 0.00 C ATOM 73 C LEU A 661 20.721 2.287 1.388 1.00 0.00 C ATOM 74 O LEU A 661 21.221 3.127 2.112 1.00 0.00 O ATOM 75 CB LEU A 661 19.973 3.947 -0.332 1.00 0.00 C ATOM 76 CG LEU A 661 20.318 4.355 -1.760 1.00 0.00 C ATOM 77 CD1 LEU A 661 19.038 4.464 -2.579 1.00 0.00 C ATOM 78 CD2 LEU A 661 21.051 5.698 -1.751 1.00 0.00 C ATOM 0 H LEU A 661 18.542 1.987 -0.657 1.00 0.00 H new ATOM 0 HA LEU A 661 21.496 2.409 -0.559 1.00 0.00 H new ATOM 0 HB2 LEU A 661 18.894 3.964 -0.181 1.00 0.00 H new ATOM 0 HB3 LEU A 661 20.406 4.650 0.380 1.00 0.00 H new ATOM 0 HG LEU A 661 20.967 3.602 -2.207 1.00 0.00 H new ATOM 0 HD11 LEU A 661 19.283 4.756 -3.600 1.00 0.00 H new ATOM 0 HD12 LEU A 661 18.529 3.500 -2.589 1.00 0.00 H new ATOM 0 HD13 LEU A 661 18.384 5.214 -2.134 1.00 0.00 H new ATOM 0 HD21 LEU A 661 21.296 5.986 -2.773 1.00 0.00 H new ATOM 0 HD22 LEU A 661 20.411 6.459 -1.303 1.00 0.00 H new ATOM 0 HD23 LEU A 661 21.969 5.608 -1.170 1.00 0.00 H new ATOM 90 N ALA A 662 20.376 1.118 1.847 1.00 0.00 N ATOM 91 CA ALA A 662 20.594 0.797 3.272 1.00 0.00 C ATOM 92 C ALA A 662 22.087 0.888 3.530 1.00 0.00 C ATOM 93 O ALA A 662 22.870 0.134 2.989 1.00 0.00 O ATOM 94 CB ALA A 662 20.091 -0.637 3.453 1.00 0.00 C ATOM 0 H ALA A 662 19.953 0.374 1.292 1.00 0.00 H new ATOM 0 HA ALA A 662 20.078 1.467 3.960 1.00 0.00 H new ATOM 0 HB1 ALA A 662 20.223 -0.941 4.491 1.00 0.00 H new ATOM 0 HB2 ALA A 662 19.034 -0.687 3.192 1.00 0.00 H new ATOM 0 HB3 ALA A 662 20.657 -1.306 2.805 1.00 0.00 H new ATOM 100 N LEU A 663 22.489 1.833 4.318 1.00 0.00 N ATOM 101 CA LEU A 663 23.946 2.011 4.584 1.00 0.00 C ATOM 102 C LEU A 663 24.559 0.691 5.048 1.00 0.00 C ATOM 103 O LEU A 663 25.742 0.462 4.899 1.00 0.00 O ATOM 104 CB LEU A 663 24.032 3.069 5.684 1.00 0.00 C ATOM 105 CG LEU A 663 23.553 4.415 5.138 1.00 0.00 C ATOM 106 CD1 LEU A 663 23.091 5.301 6.296 1.00 0.00 C ATOM 107 CD2 LEU A 663 24.704 5.102 4.399 1.00 0.00 C ATOM 0 H LEU A 663 21.876 2.495 4.794 1.00 0.00 H new ATOM 0 HA LEU A 663 24.493 2.318 3.693 1.00 0.00 H new ATOM 0 HB2 LEU A 663 23.421 2.773 6.537 1.00 0.00 H new ATOM 0 HB3 LEU A 663 25.058 3.154 6.041 1.00 0.00 H new ATOM 0 HG LEU A 663 22.722 4.254 4.451 1.00 0.00 H new ATOM 0 HD11 LEU A 663 22.750 6.260 5.907 1.00 0.00 H new ATOM 0 HD12 LEU A 663 22.273 4.812 6.824 1.00 0.00 H new ATOM 0 HD13 LEU A 663 23.921 5.463 6.984 1.00 0.00 H new ATOM 0 HD21 LEU A 663 24.365 6.062 4.009 1.00 0.00 H new ATOM 0 HD22 LEU A 663 25.534 5.263 5.087 1.00 0.00 H new ATOM 0 HD23 LEU A 663 25.034 4.471 3.574 1.00 0.00 H new ATOM 119 N ASP A 664 23.759 -0.194 5.570 1.00 0.00 N ATOM 120 CA ASP A 664 24.299 -1.516 5.992 1.00 0.00 C ATOM 121 C ASP A 664 24.788 -2.256 4.743 1.00 0.00 C ATOM 122 O ASP A 664 25.692 -3.066 4.793 1.00 0.00 O ATOM 123 CB ASP A 664 23.120 -2.251 6.634 1.00 0.00 C ATOM 124 CG ASP A 664 22.726 -1.546 7.933 1.00 0.00 C ATOM 125 OD1 ASP A 664 23.283 -1.888 8.962 1.00 0.00 O ATOM 126 OD2 ASP A 664 21.872 -0.675 7.875 1.00 0.00 O ATOM 0 H ASP A 664 22.759 -0.061 5.723 1.00 0.00 H new ATOM 0 HA ASP A 664 25.134 -1.439 6.689 1.00 0.00 H new ATOM 0 HB2 ASP A 664 22.273 -2.272 5.948 1.00 0.00 H new ATOM 0 HB3 ASP A 664 23.391 -3.287 6.838 1.00 0.00 H new ATOM 131 N SER A 665 24.196 -1.954 3.613 1.00 0.00 N ATOM 132 CA SER A 665 24.613 -2.598 2.337 1.00 0.00 C ATOM 133 C SER A 665 25.650 -1.724 1.638 1.00 0.00 C ATOM 134 O SER A 665 26.550 -2.206 0.981 1.00 0.00 O ATOM 135 CB SER A 665 23.336 -2.693 1.503 1.00 0.00 C ATOM 136 OG SER A 665 23.386 -3.864 0.699 1.00 0.00 O ATOM 0 H SER A 665 23.434 -1.281 3.524 1.00 0.00 H new ATOM 0 HA SER A 665 25.066 -3.578 2.490 1.00 0.00 H new ATOM 0 HB2 SER A 665 22.463 -2.723 2.155 1.00 0.00 H new ATOM 0 HB3 SER A 665 23.233 -1.810 0.873 1.00 0.00 H new ATOM 0 HG SER A 665 22.567 -3.929 0.164 1.00 0.00 H new ATOM 142 N TRP A 666 25.526 -0.437 1.788 1.00 0.00 N ATOM 143 CA TRP A 666 26.486 0.511 1.157 1.00 0.00 C ATOM 144 C TRP A 666 27.782 0.586 1.966 1.00 0.00 C ATOM 145 O TRP A 666 28.845 0.821 1.423 1.00 0.00 O ATOM 146 CB TRP A 666 25.761 1.855 1.193 1.00 0.00 C ATOM 147 CG TRP A 666 25.026 2.036 -0.085 1.00 0.00 C ATOM 148 CD1 TRP A 666 23.728 1.733 -0.319 1.00 0.00 C ATOM 149 CD2 TRP A 666 25.556 2.552 -1.313 1.00 0.00 C ATOM 150 NE1 TRP A 666 23.439 2.037 -1.642 1.00 0.00 N ATOM 151 CE2 TRP A 666 24.545 2.551 -2.295 1.00 0.00 C ATOM 152 CE3 TRP A 666 26.820 3.016 -1.648 1.00 0.00 C ATOM 153 CZ2 TRP A 666 24.794 3.003 -3.591 1.00 0.00 C ATOM 154 CZ3 TRP A 666 27.087 3.475 -2.948 1.00 0.00 C ATOM 155 CH2 TRP A 666 26.073 3.468 -3.921 1.00 0.00 C ATOM 0 H TRP A 666 24.786 0.007 2.331 1.00 0.00 H new ATOM 0 HA TRP A 666 26.767 0.209 0.148 1.00 0.00 H new ATOM 0 HB2 TRP A 666 25.069 1.888 2.034 1.00 0.00 H new ATOM 0 HB3 TRP A 666 26.475 2.666 1.336 1.00 0.00 H new ATOM 0 HD1 TRP A 666 23.035 1.324 0.401 1.00 0.00 H new ATOM 0 HE1 TRP A 666 22.527 1.899 -2.078 1.00 0.00 H new ATOM 0 HE3 TRP A 666 27.603 3.024 -0.904 1.00 0.00 H new ATOM 0 HZ2 TRP A 666 24.009 2.994 -4.332 1.00 0.00 H new ATOM 0 HZ3 TRP A 666 28.074 3.834 -3.201 1.00 0.00 H new ATOM 0 HH2 TRP A 666 26.280 3.820 -4.921 1.00 0.00 H new ATOM 166 N LYS A 667 27.702 0.406 3.258 1.00 0.00 N ATOM 167 CA LYS A 667 28.935 0.484 4.104 1.00 0.00 C ATOM 168 C LYS A 667 30.063 -0.341 3.474 1.00 0.00 C ATOM 169 O LYS A 667 31.227 -0.013 3.601 1.00 0.00 O ATOM 170 CB LYS A 667 28.533 -0.087 5.464 1.00 0.00 C ATOM 171 CG LYS A 667 27.990 1.034 6.355 1.00 0.00 C ATOM 172 CD LYS A 667 29.026 1.392 7.423 1.00 0.00 C ATOM 173 CE LYS A 667 29.251 0.189 8.343 1.00 0.00 C ATOM 174 NZ LYS A 667 29.611 0.777 9.664 1.00 0.00 N ATOM 0 H LYS A 667 26.840 0.209 3.765 1.00 0.00 H new ATOM 0 HA LYS A 667 29.306 1.505 4.195 1.00 0.00 H new ATOM 0 HB2 LYS A 667 27.776 -0.861 5.335 1.00 0.00 H new ATOM 0 HB3 LYS A 667 29.393 -0.558 5.940 1.00 0.00 H new ATOM 0 HG2 LYS A 667 27.758 1.911 5.751 1.00 0.00 H new ATOM 0 HG3 LYS A 667 27.060 0.718 6.828 1.00 0.00 H new ATOM 0 HD2 LYS A 667 29.965 1.682 6.951 1.00 0.00 H new ATOM 0 HD3 LYS A 667 28.683 2.248 8.004 1.00 0.00 H new ATOM 0 HE2 LYS A 667 28.354 -0.426 8.416 1.00 0.00 H new ATOM 0 HE3 LYS A 667 30.047 -0.453 7.966 1.00 0.00 H new ATOM 0 HZ1 LYS A 667 29.781 0.013 10.349 1.00 0.00 H new ATOM 0 HZ2 LYS A 667 30.472 1.351 9.565 1.00 0.00 H new ATOM 0 HZ3 LYS A 667 28.831 1.377 10.001 1.00 0.00 H new ATOM 188 N ASN A 668 29.727 -1.396 2.783 1.00 0.00 N ATOM 189 CA ASN A 668 30.780 -2.226 2.132 1.00 0.00 C ATOM 190 C ASN A 668 31.440 -1.426 1.003 1.00 0.00 C ATOM 191 O ASN A 668 32.641 -1.484 0.815 1.00 0.00 O ATOM 192 CB ASN A 668 30.047 -3.475 1.606 1.00 0.00 C ATOM 193 CG ASN A 668 29.752 -3.341 0.107 1.00 0.00 C ATOM 194 OD1 ASN A 668 30.452 -3.900 -0.713 1.00 0.00 O ATOM 195 ND2 ASN A 668 28.737 -2.620 -0.285 1.00 0.00 N ATOM 0 H ASN A 668 28.770 -1.719 2.641 1.00 0.00 H new ATOM 0 HA ASN A 668 31.580 -2.511 2.815 1.00 0.00 H new ATOM 0 HB2 ASN A 668 30.656 -4.362 1.784 1.00 0.00 H new ATOM 0 HB3 ASN A 668 29.115 -3.613 2.154 1.00 0.00 H new ATOM 0 HD21 ASN A 668 28.532 -2.526 -1.280 1.00 0.00 H new ATOM 0 HD22 ASN A 668 28.149 -2.150 0.403 1.00 0.00 H new ATOM 202 N LEU A 669 30.678 -0.668 0.261 1.00 0.00 N ATOM 203 CA LEU A 669 31.261 0.150 -0.841 1.00 0.00 C ATOM 204 C LEU A 669 31.978 1.379 -0.272 1.00 0.00 C ATOM 205 O LEU A 669 33.018 1.771 -0.760 1.00 0.00 O ATOM 206 CB LEU A 669 30.062 0.587 -1.683 1.00 0.00 C ATOM 207 CG LEU A 669 30.480 0.664 -3.155 1.00 0.00 C ATOM 208 CD1 LEU A 669 29.381 0.064 -4.035 1.00 0.00 C ATOM 209 CD2 LEU A 669 30.705 2.126 -3.548 1.00 0.00 C ATOM 0 H LEU A 669 29.668 -0.580 0.372 1.00 0.00 H new ATOM 0 HA LEU A 669 31.995 -0.409 -1.421 1.00 0.00 H new ATOM 0 HB2 LEU A 669 29.241 -0.120 -1.562 1.00 0.00 H new ATOM 0 HB3 LEU A 669 29.699 1.558 -1.344 1.00 0.00 H new ATOM 0 HG LEU A 669 31.404 0.103 -3.296 1.00 0.00 H new ATOM 0 HD11 LEU A 669 29.681 0.120 -5.081 1.00 0.00 H new ATOM 0 HD12 LEU A 669 29.222 -0.978 -3.759 1.00 0.00 H new ATOM 0 HD13 LEU A 669 28.456 0.622 -3.893 1.00 0.00 H new ATOM 0 HD21 LEU A 669 31.002 2.180 -4.595 1.00 0.00 H new ATOM 0 HD22 LEU A 669 29.782 2.688 -3.404 1.00 0.00 H new ATOM 0 HD23 LEU A 669 31.491 2.553 -2.925 1.00 0.00 H new ATOM 221 N TRP A 670 31.439 2.006 0.741 1.00 0.00 N ATOM 222 CA TRP A 670 32.118 3.212 1.298 1.00 0.00 C ATOM 223 C TRP A 670 33.470 2.817 1.896 1.00 0.00 C ATOM 224 O TRP A 670 34.403 3.596 1.892 1.00 0.00 O ATOM 225 CB TRP A 670 31.183 3.762 2.375 1.00 0.00 C ATOM 226 CG TRP A 670 29.962 4.387 1.766 1.00 0.00 C ATOM 227 CD1 TRP A 670 28.826 4.652 2.452 1.00 0.00 C ATOM 228 CD2 TRP A 670 29.721 4.833 0.392 1.00 0.00 C ATOM 229 NE1 TRP A 670 27.908 5.232 1.597 1.00 0.00 N ATOM 230 CE2 TRP A 670 28.409 5.365 0.319 1.00 0.00 C ATOM 231 CE3 TRP A 670 30.495 4.832 -0.786 1.00 0.00 C ATOM 232 CZ2 TRP A 670 27.890 5.877 -0.870 1.00 0.00 C ATOM 233 CZ3 TRP A 670 29.972 5.346 -1.983 1.00 0.00 C ATOM 234 CH2 TRP A 670 28.673 5.868 -2.024 1.00 0.00 C ATOM 0 H TRP A 670 30.569 1.739 1.202 1.00 0.00 H new ATOM 0 HA TRP A 670 32.313 3.962 0.532 1.00 0.00 H new ATOM 0 HB2 TRP A 670 30.886 2.958 3.048 1.00 0.00 H new ATOM 0 HB3 TRP A 670 31.712 4.501 2.976 1.00 0.00 H new ATOM 0 HD1 TRP A 670 28.663 4.444 3.499 1.00 0.00 H new ATOM 0 HE1 TRP A 670 26.973 5.526 1.877 1.00 0.00 H new ATOM 0 HE3 TRP A 670 31.498 4.433 -0.768 1.00 0.00 H new ATOM 0 HZ2 TRP A 670 26.888 6.278 -0.897 1.00 0.00 H new ATOM 0 HZ3 TRP A 670 30.576 5.339 -2.879 1.00 0.00 H new ATOM 0 HH2 TRP A 670 28.278 6.263 -2.948 1.00 0.00 H new ATOM 245 N ASN A 671 33.592 1.621 2.406 1.00 0.00 N ATOM 246 CA ASN A 671 34.893 1.193 2.994 1.00 0.00 C ATOM 247 C ASN A 671 35.841 0.734 1.876 1.00 0.00 C ATOM 248 O ASN A 671 37.047 0.746 2.027 1.00 0.00 O ATOM 249 CB ASN A 671 34.527 0.034 3.933 1.00 0.00 C ATOM 250 CG ASN A 671 35.713 -0.923 4.085 1.00 0.00 C ATOM 251 OD1 ASN A 671 35.944 -1.800 3.149 1.00 0.00 O flip ATOM 252 ND2 ASN A 671 36.433 -0.871 5.062 1.00 0.00 N flip ATOM 0 H ASN A 671 32.849 0.924 2.441 1.00 0.00 H new ATOM 0 HA ASN A 671 35.408 1.992 3.527 1.00 0.00 H new ATOM 0 HB2 ASN A 671 34.239 0.425 4.909 1.00 0.00 H new ATOM 0 HB3 ASN A 671 33.665 -0.504 3.538 1.00 0.00 H new ATOM 0 HD21 ASN A 671 36.251 -0.184 5.794 1.00 0.00 H new ATOM 0 HD22 ASN A 671 37.220 -1.514 5.151 1.00 0.00 H new ATOM 259 N TRP A 672 35.296 0.318 0.761 1.00 0.00 N ATOM 260 CA TRP A 672 36.144 -0.164 -0.374 1.00 0.00 C ATOM 261 C TRP A 672 37.242 0.854 -0.697 1.00 0.00 C ATOM 262 O TRP A 672 38.417 0.551 -0.649 1.00 0.00 O ATOM 263 CB TRP A 672 35.174 -0.266 -1.553 1.00 0.00 C ATOM 264 CG TRP A 672 34.910 -1.695 -1.887 1.00 0.00 C ATOM 265 CD1 TRP A 672 34.702 -2.688 -0.993 1.00 0.00 C ATOM 266 CD2 TRP A 672 34.812 -2.298 -3.202 1.00 0.00 C ATOM 267 NE1 TRP A 672 34.483 -3.868 -1.684 1.00 0.00 N ATOM 268 CE2 TRP A 672 34.543 -3.677 -3.052 1.00 0.00 C ATOM 269 CE3 TRP A 672 34.933 -1.780 -4.499 1.00 0.00 C ATOM 270 CZ2 TRP A 672 34.399 -4.517 -4.155 1.00 0.00 C ATOM 271 CZ3 TRP A 672 34.788 -2.619 -5.616 1.00 0.00 C ATOM 272 CH2 TRP A 672 34.521 -3.987 -5.444 1.00 0.00 C ATOM 0 H TRP A 672 34.291 0.291 0.586 1.00 0.00 H new ATOM 0 HA TRP A 672 36.640 -1.107 -0.145 1.00 0.00 H new ATOM 0 HB2 TRP A 672 34.238 0.235 -1.306 1.00 0.00 H new ATOM 0 HB3 TRP A 672 35.591 0.246 -2.420 1.00 0.00 H new ATOM 0 HD1 TRP A 672 34.706 -2.579 0.081 1.00 0.00 H new ATOM 0 HE1 TRP A 672 34.300 -4.767 -1.239 1.00 0.00 H new ATOM 0 HE3 TRP A 672 35.139 -0.729 -4.640 1.00 0.00 H new ATOM 0 HZ2 TRP A 672 34.195 -5.568 -4.016 1.00 0.00 H new ATOM 0 HZ3 TRP A 672 34.882 -2.210 -6.611 1.00 0.00 H new ATOM 0 HH2 TRP A 672 34.410 -4.629 -6.305 1.00 0.00 H new ATOM 283 N PHE A 673 36.861 2.057 -1.026 1.00 0.00 N ATOM 284 CA PHE A 673 37.875 3.102 -1.356 1.00 0.00 C ATOM 285 C PHE A 673 38.586 3.568 -0.083 1.00 0.00 C ATOM 286 O PHE A 673 38.263 4.598 0.477 1.00 0.00 O ATOM 287 CB PHE A 673 37.079 4.253 -1.976 1.00 0.00 C ATOM 288 CG PHE A 673 36.323 3.754 -3.185 1.00 0.00 C ATOM 289 CD1 PHE A 673 37.020 3.330 -4.323 1.00 0.00 C ATOM 290 CD2 PHE A 673 34.923 3.714 -3.166 1.00 0.00 C ATOM 291 CE1 PHE A 673 36.318 2.868 -5.442 1.00 0.00 C ATOM 292 CE2 PHE A 673 34.221 3.252 -4.285 1.00 0.00 C ATOM 293 CZ PHE A 673 34.918 2.829 -5.423 1.00 0.00 C ATOM 0 H PHE A 673 35.890 2.364 -1.081 1.00 0.00 H new ATOM 0 HA PHE A 673 38.643 2.729 -2.033 1.00 0.00 H new ATOM 0 HB2 PHE A 673 36.384 4.663 -1.244 1.00 0.00 H new ATOM 0 HB3 PHE A 673 37.752 5.061 -2.264 1.00 0.00 H new ATOM 0 HD1 PHE A 673 38.100 3.360 -4.337 1.00 0.00 H new ATOM 0 HD2 PHE A 673 34.385 4.040 -2.288 1.00 0.00 H new ATOM 0 HE1 PHE A 673 36.856 2.542 -6.320 1.00 0.00 H new ATOM 0 HE2 PHE A 673 33.142 3.222 -4.271 1.00 0.00 H new ATOM 0 HZ PHE A 673 34.376 2.473 -6.287 1.00 0.00 H new ATOM 303 N ASN A 674 39.551 2.818 0.376 1.00 0.00 N ATOM 304 CA ASN A 674 40.286 3.216 1.613 1.00 0.00 C ATOM 305 C ASN A 674 41.456 4.138 1.259 1.00 0.00 C ATOM 306 O ASN A 674 42.604 3.825 1.509 1.00 0.00 O ATOM 307 CB ASN A 674 40.797 1.902 2.208 1.00 0.00 C ATOM 308 CG ASN A 674 39.672 1.226 2.993 1.00 0.00 C ATOM 309 OD1 ASN A 674 39.339 0.085 2.739 1.00 0.00 O ATOM 310 ND2 ASN A 674 39.069 1.884 3.945 1.00 0.00 N ATOM 0 H ASN A 674 39.863 1.946 -0.052 1.00 0.00 H new ATOM 0 HA ASN A 674 39.654 3.762 2.313 1.00 0.00 H new ATOM 0 HB2 ASN A 674 41.148 1.243 1.414 1.00 0.00 H new ATOM 0 HB3 ASN A 674 41.648 2.093 2.862 1.00 0.00 H new ATOM 0 HD21 ASN A 674 38.319 1.441 4.475 1.00 0.00 H new ATOM 0 HD22 ASN A 674 39.348 2.842 4.159 1.00 0.00 H new ATOM 317 N ILE A 675 41.174 5.272 0.674 1.00 0.00 N ATOM 318 CA ILE A 675 42.266 6.216 0.296 1.00 0.00 C ATOM 319 C ILE A 675 42.998 6.710 1.546 1.00 0.00 C ATOM 320 O ILE A 675 44.193 6.924 1.525 1.00 0.00 O ATOM 321 CB ILE A 675 41.561 7.383 -0.399 1.00 0.00 C ATOM 322 CG1 ILE A 675 40.757 6.863 -1.593 1.00 0.00 C ATOM 323 CG2 ILE A 675 42.602 8.390 -0.890 1.00 0.00 C ATOM 324 CD1 ILE A 675 39.873 7.986 -2.133 1.00 0.00 C ATOM 0 H ILE A 675 40.232 5.586 0.441 1.00 0.00 H new ATOM 0 HA ILE A 675 43.010 5.744 -0.346 1.00 0.00 H new ATOM 0 HB ILE A 675 40.888 7.868 0.308 1.00 0.00 H new ATOM 0 HG12 ILE A 675 41.431 6.508 -2.373 1.00 0.00 H new ATOM 0 HG13 ILE A 675 40.143 6.014 -1.291 1.00 0.00 H new ATOM 0 HG21 ILE A 675 42.099 9.221 -1.385 1.00 0.00 H new ATOM 0 HG22 ILE A 675 43.174 8.765 -0.041 1.00 0.00 H new ATOM 0 HG23 ILE A 675 43.276 7.902 -1.594 1.00 0.00 H new ATOM 0 HD11 ILE A 675 39.299 7.620 -2.984 1.00 0.00 H new ATOM 0 HD12 ILE A 675 39.191 8.320 -1.351 1.00 0.00 H new ATOM 0 HD13 ILE A 675 40.498 8.821 -2.450 1.00 0.00 H new ATOM 336 N THR A 676 42.293 6.900 2.633 1.00 0.00 N ATOM 337 CA THR A 676 42.955 7.388 3.884 1.00 0.00 C ATOM 338 C THR A 676 44.185 6.532 4.209 1.00 0.00 C ATOM 339 O THR A 676 45.131 6.996 4.816 1.00 0.00 O ATOM 340 CB THR A 676 41.897 7.257 4.982 1.00 0.00 C ATOM 341 OG1 THR A 676 40.613 7.534 4.439 1.00 0.00 O ATOM 342 CG2 THR A 676 42.201 8.248 6.105 1.00 0.00 C ATOM 0 H THR A 676 41.289 6.739 2.709 1.00 0.00 H new ATOM 0 HA THR A 676 43.306 8.415 3.785 1.00 0.00 H new ATOM 0 HB THR A 676 41.911 6.242 5.380 1.00 0.00 H new ATOM 0 HG1 THR A 676 40.136 6.693 4.281 1.00 0.00 H new ATOM 0 HG21 THR A 676 41.447 8.154 6.887 1.00 0.00 H new ATOM 0 HG22 THR A 676 43.185 8.034 6.522 1.00 0.00 H new ATOM 0 HG23 THR A 676 42.188 9.263 5.708 1.00 0.00 H new ATOM 350 N ASN A 677 44.190 5.298 3.787 1.00 0.00 N ATOM 351 CA ASN A 677 45.371 4.426 4.047 1.00 0.00 C ATOM 352 C ASN A 677 46.438 4.692 2.980 1.00 0.00 C ATOM 353 O ASN A 677 47.615 4.467 3.186 1.00 0.00 O ATOM 354 CB ASN A 677 44.843 2.995 3.938 1.00 0.00 C ATOM 355 CG ASN A 677 44.246 2.569 5.281 1.00 0.00 C ATOM 356 OD1 ASN A 677 44.766 2.907 6.326 1.00 0.00 O ATOM 357 ND2 ASN A 677 43.167 1.834 5.299 1.00 0.00 N ATOM 0 H ASN A 677 43.428 4.855 3.273 1.00 0.00 H new ATOM 0 HA ASN A 677 45.827 4.609 5.020 1.00 0.00 H new ATOM 0 HB2 ASN A 677 44.087 2.934 3.156 1.00 0.00 H new ATOM 0 HB3 ASN A 677 45.650 2.319 3.655 1.00 0.00 H new ATOM 0 HD21 ASN A 677 42.762 1.544 6.189 1.00 0.00 H new ATOM 0 HD22 ASN A 677 42.729 1.549 4.423 1.00 0.00 H new ATOM 364 N TRP A 678 46.021 5.174 1.840 1.00 0.00 N ATOM 365 CA TRP A 678 46.980 5.473 0.736 1.00 0.00 C ATOM 366 C TRP A 678 47.765 6.751 1.024 1.00 0.00 C ATOM 367 O TRP A 678 48.821 6.984 0.469 1.00 0.00 O ATOM 368 CB TRP A 678 46.091 5.714 -0.484 1.00 0.00 C ATOM 369 CG TRP A 678 46.208 4.582 -1.425 1.00 0.00 C ATOM 370 CD1 TRP A 678 45.614 3.384 -1.283 1.00 0.00 C ATOM 371 CD2 TRP A 678 46.953 4.538 -2.657 1.00 0.00 C ATOM 372 NE1 TRP A 678 45.958 2.591 -2.366 1.00 0.00 N ATOM 373 CE2 TRP A 678 46.788 3.267 -3.245 1.00 0.00 C ATOM 374 CE3 TRP A 678 47.749 5.484 -3.304 1.00 0.00 C ATOM 375 CZ2 TRP A 678 47.405 2.942 -4.453 1.00 0.00 C ATOM 376 CZ3 TRP A 678 48.376 5.169 -4.521 1.00 0.00 C ATOM 377 CH2 TRP A 678 48.203 3.898 -5.095 1.00 0.00 C ATOM 0 H TRP A 678 45.045 5.376 1.624 1.00 0.00 H new ATOM 0 HA TRP A 678 47.701 4.666 0.604 1.00 0.00 H new ATOM 0 HB2 TRP A 678 45.054 5.832 -0.171 1.00 0.00 H new ATOM 0 HB3 TRP A 678 46.382 6.641 -0.979 1.00 0.00 H new ATOM 0 HD1 TRP A 678 44.976 3.089 -0.463 1.00 0.00 H new ATOM 0 HE1 TRP A 678 45.640 1.631 -2.499 1.00 0.00 H new ATOM 0 HE3 TRP A 678 47.884 6.463 -2.867 1.00 0.00 H new ATOM 0 HZ2 TRP A 678 47.269 1.963 -4.889 1.00 0.00 H new ATOM 0 HZ3 TRP A 678 48.992 5.905 -5.016 1.00 0.00 H new ATOM 0 HH2 TRP A 678 48.685 3.658 -6.031 1.00 0.00 H new ATOM 388 N LEU A 679 47.230 7.596 1.853 1.00 0.00 N ATOM 389 CA LEU A 679 47.909 8.889 2.142 1.00 0.00 C ATOM 390 C LEU A 679 49.081 8.710 3.105 1.00 0.00 C ATOM 391 O LEU A 679 49.933 9.567 3.213 1.00 0.00 O ATOM 392 CB LEU A 679 46.833 9.763 2.769 1.00 0.00 C ATOM 393 CG LEU A 679 45.561 9.718 1.915 1.00 0.00 C ATOM 394 CD1 LEU A 679 44.640 10.858 2.322 1.00 0.00 C ATOM 395 CD2 LEU A 679 45.912 9.852 0.427 1.00 0.00 C ATOM 0 H LEU A 679 46.349 7.449 2.346 1.00 0.00 H new ATOM 0 HA LEU A 679 48.331 9.327 1.238 1.00 0.00 H new ATOM 0 HB2 LEU A 679 46.615 9.418 3.780 1.00 0.00 H new ATOM 0 HB3 LEU A 679 47.189 10.790 2.853 1.00 0.00 H new ATOM 0 HG LEU A 679 45.061 8.763 2.075 1.00 0.00 H new ATOM 0 HD11 LEU A 679 43.734 10.828 1.716 1.00 0.00 H new ATOM 0 HD12 LEU A 679 44.376 10.754 3.374 1.00 0.00 H new ATOM 0 HD13 LEU A 679 45.149 11.810 2.168 1.00 0.00 H new ATOM 0 HD21 LEU A 679 44.999 9.818 -0.167 1.00 0.00 H new ATOM 0 HD22 LEU A 679 46.420 10.801 0.257 1.00 0.00 H new ATOM 0 HD23 LEU A 679 46.567 9.032 0.132 1.00 0.00 H new ATOM 407 N TRP A 680 49.134 7.618 3.810 1.00 0.00 N ATOM 408 CA TRP A 680 50.256 7.389 4.778 1.00 0.00 C ATOM 409 C TRP A 680 51.608 7.745 4.139 1.00 0.00 C ATOM 410 O TRP A 680 52.552 8.111 4.811 1.00 0.00 O ATOM 411 CB TRP A 680 50.197 5.892 5.093 1.00 0.00 C ATOM 412 CG TRP A 680 49.676 5.691 6.481 1.00 0.00 C ATOM 413 CD1 TRP A 680 48.405 5.347 6.790 1.00 0.00 C ATOM 414 CD2 TRP A 680 50.386 5.816 7.747 1.00 0.00 C ATOM 415 NE1 TRP A 680 48.290 5.251 8.165 1.00 0.00 N ATOM 416 CE2 TRP A 680 49.483 5.532 8.800 1.00 0.00 C ATOM 417 CE3 TRP A 680 51.712 6.145 8.081 1.00 0.00 C ATOM 418 CZ2 TRP A 680 49.882 5.572 10.136 1.00 0.00 C ATOM 419 CZ3 TRP A 680 52.117 6.187 9.425 1.00 0.00 C ATOM 420 CH2 TRP A 680 51.204 5.901 10.450 1.00 0.00 C ATOM 0 H TRP A 680 48.447 6.865 3.762 1.00 0.00 H new ATOM 0 HA TRP A 680 50.159 8.008 5.670 1.00 0.00 H new ATOM 0 HB2 TRP A 680 49.553 5.384 4.375 1.00 0.00 H new ATOM 0 HB3 TRP A 680 51.189 5.451 4.999 1.00 0.00 H new ATOM 0 HD1 TRP A 680 47.610 5.175 6.079 1.00 0.00 H new ATOM 0 HE1 TRP A 680 47.428 5.003 8.651 1.00 0.00 H new ATOM 0 HE3 TRP A 680 52.423 6.367 7.299 1.00 0.00 H new ATOM 0 HZ2 TRP A 680 49.175 5.351 10.922 1.00 0.00 H new ATOM 0 HZ3 TRP A 680 53.138 6.441 9.671 1.00 0.00 H new ATOM 0 HH2 TRP A 680 51.522 5.935 11.482 1.00 0.00 H new ATOM 431 N TYR A 681 51.698 7.625 2.840 1.00 0.00 N ATOM 432 CA TYR A 681 52.974 7.934 2.125 1.00 0.00 C ATOM 433 C TYR A 681 53.171 9.444 1.953 1.00 0.00 C ATOM 434 O TYR A 681 54.287 9.925 1.970 1.00 0.00 O ATOM 435 CB TYR A 681 52.825 7.273 0.750 1.00 0.00 C ATOM 436 CG TYR A 681 52.382 5.838 0.913 1.00 0.00 C ATOM 437 CD1 TYR A 681 53.112 4.967 1.729 1.00 0.00 C ATOM 438 CD2 TYR A 681 51.239 5.381 0.247 1.00 0.00 C ATOM 439 CE1 TYR A 681 52.698 3.637 1.880 1.00 0.00 C ATOM 440 CE2 TYR A 681 50.824 4.053 0.398 1.00 0.00 C ATOM 441 CZ TYR A 681 51.554 3.180 1.214 1.00 0.00 C ATOM 442 OH TYR A 681 51.146 1.871 1.364 1.00 0.00 O ATOM 0 H TYR A 681 50.933 7.323 2.237 1.00 0.00 H new ATOM 0 HA TYR A 681 53.837 7.569 2.682 1.00 0.00 H new ATOM 0 HB2 TYR A 681 52.098 7.821 0.151 1.00 0.00 H new ATOM 0 HB3 TYR A 681 53.773 7.311 0.214 1.00 0.00 H new ATOM 0 HD1 TYR A 681 53.994 5.320 2.242 1.00 0.00 H new ATOM 0 HD2 TYR A 681 50.677 6.054 -0.384 1.00 0.00 H new ATOM 0 HE1 TYR A 681 53.261 2.964 2.510 1.00 0.00 H new ATOM 0 HE2 TYR A 681 49.941 3.702 -0.115 1.00 0.00 H new ATOM 0 HH TYR A 681 50.335 1.719 0.835 1.00 0.00 H new ATOM 452 N ILE A 682 52.121 10.199 1.752 1.00 0.00 N ATOM 453 CA ILE A 682 52.308 11.660 1.544 1.00 0.00 C ATOM 454 C ILE A 682 51.573 12.495 2.597 1.00 0.00 C ATOM 455 O ILE A 682 51.557 13.709 2.538 1.00 0.00 O ATOM 456 CB ILE A 682 51.753 11.942 0.150 1.00 0.00 C ATOM 457 CG1 ILE A 682 50.502 11.098 -0.124 1.00 0.00 C ATOM 458 CG2 ILE A 682 52.818 11.611 -0.892 1.00 0.00 C ATOM 459 CD1 ILE A 682 49.373 11.535 0.810 1.00 0.00 C ATOM 0 H ILE A 682 51.156 9.870 1.724 1.00 0.00 H new ATOM 0 HA ILE A 682 53.359 11.934 1.637 1.00 0.00 H new ATOM 0 HB ILE A 682 51.481 12.996 0.093 1.00 0.00 H new ATOM 0 HG12 ILE A 682 50.193 11.214 -1.163 1.00 0.00 H new ATOM 0 HG13 ILE A 682 50.724 10.041 0.027 1.00 0.00 H new ATOM 0 HG21 ILE A 682 52.426 11.811 -1.889 1.00 0.00 H new ATOM 0 HG22 ILE A 682 53.700 12.227 -0.719 1.00 0.00 H new ATOM 0 HG23 ILE A 682 53.089 10.558 -0.813 1.00 0.00 H new ATOM 0 HD11 ILE A 682 48.485 10.934 0.614 1.00 0.00 H new ATOM 0 HD12 ILE A 682 49.683 11.396 1.846 1.00 0.00 H new ATOM 0 HD13 ILE A 682 49.145 12.587 0.638 1.00 0.00 H new ATOM 471 N LYS A 683 50.968 11.853 3.557 1.00 0.00 N ATOM 472 CA LYS A 683 50.234 12.607 4.616 1.00 0.00 C ATOM 473 C LYS A 683 51.156 12.881 5.806 1.00 0.00 C ATOM 474 O LYS A 683 51.723 11.931 6.322 1.00 0.00 O ATOM 475 CB LYS A 683 49.081 11.689 5.028 1.00 0.00 C ATOM 476 CG LYS A 683 48.060 12.487 5.841 1.00 0.00 C ATOM 477 CD LYS A 683 46.796 11.648 6.038 1.00 0.00 C ATOM 478 CE LYS A 683 45.812 12.410 6.930 1.00 0.00 C ATOM 479 NZ LYS A 683 44.554 11.613 6.882 1.00 0.00 N ATOM 480 OXT LYS A 683 51.279 14.035 6.182 1.00 0.00 O ATOM 0 H LYS A 683 50.949 10.838 3.656 1.00 0.00 H new ATOM 0 HA LYS A 683 49.878 13.575 4.263 1.00 0.00 H new ATOM 0 HB2 LYS A 683 48.606 11.265 4.144 1.00 0.00 H new ATOM 0 HB3 LYS A 683 49.459 10.854 5.618 1.00 0.00 H new ATOM 0 HG2 LYS A 683 48.483 12.760 6.808 1.00 0.00 H new ATOM 0 HG3 LYS A 683 47.816 13.416 5.326 1.00 0.00 H new ATOM 0 HD2 LYS A 683 46.336 11.431 5.074 1.00 0.00 H new ATOM 0 HD3 LYS A 683 47.049 10.690 6.493 1.00 0.00 H new ATOM 0 HE2 LYS A 683 46.187 12.495 7.950 1.00 0.00 H new ATOM 0 HE3 LYS A 683 45.651 13.424 6.564 1.00 0.00 H new ATOM 0 HZ1 LYS A 683 43.830 12.072 7.470 1.00 0.00 H new ATOM 0 HZ2 LYS A 683 44.217 11.555 5.900 1.00 0.00 H new ATOM 0 HZ3 LYS A 683 44.736 10.655 7.242 1.00 0.00 H new TER 494 LYS A 683