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= -1.55 K(o=-1.5,f=-3.5!) USER MOD Single : A 665 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 668 SER OG : rot 180:sc= 0 USER MOD Single : A 676 THR OG1 : rot 180:sc= -0.488 USER MOD Single : A 677 ASN : amide:sc= -0.193 K(o=-0.19,f=-2.3!) 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 20.598 9.879 -1.730 1.00 0.00 N ATOM 2 CA GLU A 657 19.762 11.110 -1.629 1.00 0.00 C ATOM 3 C GLU A 657 19.058 11.382 -2.961 1.00 0.00 C ATOM 4 O GLU A 657 17.899 11.748 -2.997 1.00 0.00 O ATOM 5 CB GLU A 657 20.748 12.234 -1.304 1.00 0.00 C ATOM 6 CG GLU A 657 20.052 13.290 -0.444 1.00 0.00 C ATOM 7 CD GLU A 657 20.237 12.948 1.035 1.00 0.00 C ATOM 8 OE1 GLU A 657 19.633 11.987 1.481 1.00 0.00 O ATOM 9 OE2 GLU A 657 20.982 13.653 1.697 1.00 0.00 O ATOM 0 HA GLU A 657 18.984 11.019 -0.871 1.00 0.00 H new ATOM 0 HB2 GLU A 657 21.613 11.832 -0.776 1.00 0.00 H new ATOM 0 HB3 GLU A 657 21.118 12.685 -2.225 1.00 0.00 H new ATOM 0 HG2 GLU A 657 20.466 14.276 -0.655 1.00 0.00 H new ATOM 0 HG3 GLU A 657 18.991 13.331 -0.688 1.00 0.00 H new ATOM 18 N GLN A 658 19.749 11.207 -4.056 1.00 0.00 N ATOM 19 CA GLN A 658 19.121 11.455 -5.386 1.00 0.00 C ATOM 20 C GLN A 658 19.226 10.203 -6.262 1.00 0.00 C ATOM 21 O GLN A 658 19.493 9.120 -5.780 1.00 0.00 O ATOM 22 CB GLN A 658 19.927 12.603 -5.996 1.00 0.00 C ATOM 23 CG GLN A 658 19.799 13.845 -5.110 1.00 0.00 C ATOM 24 CD GLN A 658 18.372 14.388 -5.193 1.00 0.00 C ATOM 25 OE1 GLN A 658 17.692 14.191 -6.180 1.00 0.00 O ATOM 26 NE2 GLN A 658 17.887 15.069 -4.191 1.00 0.00 N ATOM 0 H GLN A 658 20.722 10.903 -4.087 1.00 0.00 H new ATOM 0 HA GLN A 658 18.062 11.698 -5.304 1.00 0.00 H new ATOM 0 HB2 GLN A 658 20.974 12.316 -6.089 1.00 0.00 H new ATOM 0 HB3 GLN A 658 19.565 12.821 -7.001 1.00 0.00 H new ATOM 0 HG2 GLN A 658 20.044 13.595 -4.078 1.00 0.00 H new ATOM 0 HG3 GLN A 658 20.509 14.608 -5.431 1.00 0.00 H new ATOM 0 HE21 GLN A 658 18.458 15.234 -3.362 1.00 0.00 H new ATOM 0 HE22 GLN A 658 16.936 15.436 -4.236 1.00 0.00 H new ATOM 35 N GLU A 659 19.016 10.345 -7.543 1.00 0.00 N ATOM 36 CA GLU A 659 19.103 9.168 -8.451 1.00 0.00 C ATOM 37 C GLU A 659 20.488 9.114 -9.107 1.00 0.00 C ATOM 38 O GLU A 659 21.473 9.527 -8.526 1.00 0.00 O ATOM 39 CB GLU A 659 18.012 9.401 -9.499 1.00 0.00 C ATOM 40 CG GLU A 659 17.349 8.067 -9.851 1.00 0.00 C ATOM 41 CD GLU A 659 16.347 7.691 -8.758 1.00 0.00 C ATOM 42 OE1 GLU A 659 15.655 8.579 -8.286 1.00 0.00 O ATOM 43 OE2 GLU A 659 16.289 6.524 -8.411 1.00 0.00 O ATOM 0 H GLU A 659 18.787 11.228 -8.000 1.00 0.00 H new ATOM 0 HA GLU A 659 18.965 8.222 -7.927 1.00 0.00 H new ATOM 0 HB2 GLU A 659 17.268 10.099 -9.116 1.00 0.00 H new ATOM 0 HB3 GLU A 659 18.442 9.853 -10.393 1.00 0.00 H new ATOM 0 HG2 GLU A 659 16.842 8.143 -10.813 1.00 0.00 H new ATOM 0 HG3 GLU A 659 18.105 7.288 -9.950 1.00 0.00 H new ATOM 50 N LEU A 660 20.571 8.607 -10.308 1.00 0.00 N ATOM 51 CA LEU A 660 21.894 8.528 -10.996 1.00 0.00 C ATOM 52 C LEU A 660 22.043 9.669 -12.005 1.00 0.00 C ATOM 53 O LEU A 660 22.905 9.643 -12.862 1.00 0.00 O ATOM 54 CB LEU A 660 21.893 7.174 -11.707 1.00 0.00 C ATOM 55 CG LEU A 660 22.435 6.101 -10.762 1.00 0.00 C ATOM 56 CD1 LEU A 660 22.117 4.715 -11.327 1.00 0.00 C ATOM 57 CD2 LEU A 660 23.951 6.259 -10.629 1.00 0.00 C ATOM 0 H LEU A 660 19.782 8.244 -10.842 1.00 0.00 H new ATOM 0 HA LEU A 660 22.725 8.620 -10.297 1.00 0.00 H new ATOM 0 HB2 LEU A 660 20.882 6.918 -12.023 1.00 0.00 H new ATOM 0 HB3 LEU A 660 22.505 7.224 -12.607 1.00 0.00 H new ATOM 0 HG LEU A 660 21.969 6.211 -9.783 1.00 0.00 H new ATOM 0 HD11 LEU A 660 22.503 3.950 -10.653 1.00 0.00 H new ATOM 0 HD12 LEU A 660 21.037 4.601 -11.425 1.00 0.00 H new ATOM 0 HD13 LEU A 660 22.583 4.605 -12.306 1.00 0.00 H new ATOM 0 HD21 LEU A 660 24.339 5.495 -9.956 1.00 0.00 H new ATOM 0 HD22 LEU A 660 24.416 6.149 -11.609 1.00 0.00 H new ATOM 0 HD23 LEU A 660 24.180 7.246 -10.228 1.00 0.00 H new ATOM 69 N LEU A 661 21.211 10.667 -11.908 1.00 0.00 N ATOM 70 CA LEU A 661 21.297 11.814 -12.857 1.00 0.00 C ATOM 71 C LEU A 661 22.002 12.994 -12.196 1.00 0.00 C ATOM 72 O LEU A 661 22.359 13.965 -12.833 1.00 0.00 O ATOM 73 CB LEU A 661 19.848 12.182 -13.190 1.00 0.00 C ATOM 74 CG LEU A 661 18.982 10.921 -13.276 1.00 0.00 C ATOM 75 CD1 LEU A 661 17.558 11.314 -13.660 1.00 0.00 C ATOM 76 CD2 LEU A 661 19.558 9.975 -14.332 1.00 0.00 C ATOM 0 H LEU A 661 20.471 10.739 -11.209 1.00 0.00 H new ATOM 0 HA LEU A 661 21.865 11.557 -13.751 1.00 0.00 H new ATOM 0 HB2 LEU A 661 19.452 12.851 -12.427 1.00 0.00 H new ATOM 0 HB3 LEU A 661 19.812 12.721 -14.137 1.00 0.00 H new ATOM 0 HG LEU A 661 18.973 10.417 -12.310 1.00 0.00 H new ATOM 0 HD11 LEU A 661 16.938 10.420 -13.722 1.00 0.00 H new ATOM 0 HD12 LEU A 661 17.150 11.986 -12.905 1.00 0.00 H new ATOM 0 HD13 LEU A 661 17.568 11.817 -14.627 1.00 0.00 H new ATOM 0 HD21 LEU A 661 18.941 9.078 -14.392 1.00 0.00 H new ATOM 0 HD22 LEU A 661 19.568 10.474 -15.301 1.00 0.00 H new ATOM 0 HD23 LEU A 661 20.575 9.698 -14.056 1.00 0.00 H new ATOM 88 N GLU A 662 22.198 12.903 -10.921 1.00 0.00 N ATOM 89 CA GLU A 662 22.879 14.001 -10.178 1.00 0.00 C ATOM 90 C GLU A 662 24.361 13.670 -9.984 1.00 0.00 C ATOM 91 O GLU A 662 24.739 12.520 -9.870 1.00 0.00 O ATOM 92 CB GLU A 662 22.162 14.071 -8.829 1.00 0.00 C ATOM 93 CG GLU A 662 20.855 14.850 -8.984 1.00 0.00 C ATOM 94 CD GLU A 662 20.587 15.658 -7.712 1.00 0.00 C ATOM 95 OE1 GLU A 662 21.541 16.161 -7.142 1.00 0.00 O ATOM 96 OE2 GLU A 662 19.433 15.760 -7.330 1.00 0.00 O ATOM 0 H GLU A 662 21.915 12.108 -10.348 1.00 0.00 H new ATOM 0 HA GLU A 662 22.835 14.950 -10.712 1.00 0.00 H new ATOM 0 HB2 GLU A 662 21.957 13.065 -8.462 1.00 0.00 H new ATOM 0 HB3 GLU A 662 22.801 14.556 -8.091 1.00 0.00 H new ATOM 0 HG2 GLU A 662 20.917 15.516 -9.844 1.00 0.00 H new ATOM 0 HG3 GLU A 662 20.030 14.163 -9.171 1.00 0.00 H new ATOM 103 N LEU A 663 25.202 14.669 -9.946 1.00 0.00 N ATOM 104 CA LEU A 663 26.660 14.414 -9.761 1.00 0.00 C ATOM 105 C LEU A 663 26.929 13.796 -8.384 1.00 0.00 C ATOM 106 O LEU A 663 27.985 13.248 -8.138 1.00 0.00 O ATOM 107 CB LEU A 663 27.321 15.788 -9.870 1.00 0.00 C ATOM 108 CG LEU A 663 27.467 16.162 -11.345 1.00 0.00 C ATOM 109 CD1 LEU A 663 27.215 17.659 -11.519 1.00 0.00 C ATOM 110 CD2 LEU A 663 28.884 15.825 -11.820 1.00 0.00 C ATOM 0 H LEU A 663 24.942 15.651 -10.035 1.00 0.00 H new ATOM 0 HA LEU A 663 27.049 13.713 -10.500 1.00 0.00 H new ATOM 0 HB2 LEU A 663 26.721 16.535 -9.351 1.00 0.00 H new ATOM 0 HB3 LEU A 663 28.299 15.773 -9.388 1.00 0.00 H new ATOM 0 HG LEU A 663 26.743 15.600 -11.935 1.00 0.00 H new ATOM 0 HD11 LEU A 663 27.319 17.926 -12.571 1.00 0.00 H new ATOM 0 HD12 LEU A 663 26.207 17.900 -11.182 1.00 0.00 H new ATOM 0 HD13 LEU A 663 27.939 18.221 -10.929 1.00 0.00 H new ATOM 0 HD21 LEU A 663 28.988 16.092 -12.872 1.00 0.00 H new ATOM 0 HD22 LEU A 663 29.609 16.386 -11.230 1.00 0.00 H new ATOM 0 HD23 LEU A 663 29.065 14.757 -11.697 1.00 0.00 H new ATOM 122 N ASP A 664 25.984 13.880 -7.487 1.00 0.00 N ATOM 123 CA ASP A 664 26.187 13.297 -6.127 1.00 0.00 C ATOM 124 C ASP A 664 26.320 11.774 -6.221 1.00 0.00 C ATOM 125 O ASP A 664 27.328 11.207 -5.850 1.00 0.00 O ATOM 126 CB ASP A 664 24.934 13.679 -5.338 1.00 0.00 C ATOM 127 CG ASP A 664 25.322 14.022 -3.898 1.00 0.00 C ATOM 128 OD1 ASP A 664 25.957 15.045 -3.704 1.00 0.00 O ATOM 129 OD2 ASP A 664 24.976 13.254 -3.014 1.00 0.00 O ATOM 0 H ASP A 664 25.079 14.327 -7.636 1.00 0.00 H new ATOM 0 HA ASP A 664 27.095 13.667 -5.650 1.00 0.00 H new ATOM 0 HB2 ASP A 664 24.442 14.532 -5.806 1.00 0.00 H new ATOM 0 HB3 ASP A 664 24.220 12.855 -5.347 1.00 0.00 H new ATOM 134 N LYS A 665 25.309 11.111 -6.715 1.00 0.00 N ATOM 135 CA LYS A 665 25.376 9.623 -6.835 1.00 0.00 C ATOM 136 C LYS A 665 26.542 9.220 -7.742 1.00 0.00 C ATOM 137 O LYS A 665 27.153 8.185 -7.559 1.00 0.00 O ATOM 138 CB LYS A 665 24.041 9.212 -7.461 1.00 0.00 C ATOM 139 CG LYS A 665 23.098 8.695 -6.369 1.00 0.00 C ATOM 140 CD LYS A 665 22.837 7.202 -6.579 1.00 0.00 C ATOM 141 CE LYS A 665 23.945 6.390 -5.905 1.00 0.00 C ATOM 142 NZ LYS A 665 23.585 4.966 -6.153 1.00 0.00 N ATOM 0 H LYS A 665 24.440 11.534 -7.041 1.00 0.00 H new ATOM 0 HA LYS A 665 25.539 9.138 -5.872 1.00 0.00 H new ATOM 0 HB2 LYS A 665 23.590 10.063 -7.972 1.00 0.00 H new ATOM 0 HB3 LYS A 665 24.203 8.439 -8.212 1.00 0.00 H new ATOM 0 HG2 LYS A 665 23.538 8.863 -5.386 1.00 0.00 H new ATOM 0 HG3 LYS A 665 22.158 9.246 -6.396 1.00 0.00 H new ATOM 0 HD2 LYS A 665 21.867 6.929 -6.163 1.00 0.00 H new ATOM 0 HD3 LYS A 665 22.802 6.975 -7.644 1.00 0.00 H new ATOM 0 HE2 LYS A 665 24.921 6.629 -6.326 1.00 0.00 H new ATOM 0 HE3 LYS A 665 23.997 6.604 -4.837 1.00 0.00 H new ATOM 0 HZ1 LYS A 665 24.300 4.347 -5.720 1.00 0.00 H new ATOM 0 HZ2 LYS A 665 22.654 4.765 -5.735 1.00 0.00 H new ATOM 0 HZ3 LYS A 665 23.550 4.790 -7.177 1.00 0.00 H new ATOM 156 N TRP A 666 26.852 10.032 -8.717 1.00 0.00 N ATOM 157 CA TRP A 666 27.976 9.707 -9.642 1.00 0.00 C ATOM 158 C TRP A 666 29.311 10.173 -9.053 1.00 0.00 C ATOM 159 O TRP A 666 30.368 9.773 -9.501 1.00 0.00 O ATOM 160 CB TRP A 666 27.667 10.491 -10.918 1.00 0.00 C ATOM 161 CG TRP A 666 26.956 9.607 -11.888 1.00 0.00 C ATOM 162 CD1 TRP A 666 25.667 9.749 -12.275 1.00 0.00 C ATOM 163 CD2 TRP A 666 27.473 8.451 -12.599 1.00 0.00 C ATOM 164 NE1 TRP A 666 25.361 8.749 -13.182 1.00 0.00 N ATOM 165 CE2 TRP A 666 26.444 7.922 -13.413 1.00 0.00 C ATOM 166 CE3 TRP A 666 28.724 7.818 -12.612 1.00 0.00 C ATOM 167 CZ2 TRP A 666 26.653 6.800 -14.215 1.00 0.00 C ATOM 168 CZ3 TRP A 666 28.941 6.688 -13.418 1.00 0.00 C ATOM 169 CH2 TRP A 666 27.907 6.180 -14.219 1.00 0.00 C ATOM 0 H TRP A 666 26.373 10.911 -8.913 1.00 0.00 H new ATOM 0 HA TRP A 666 28.063 8.635 -9.818 1.00 0.00 H new ATOM 0 HB2 TRP A 666 27.052 11.360 -10.683 1.00 0.00 H new ATOM 0 HB3 TRP A 666 28.591 10.865 -11.360 1.00 0.00 H new ATOM 0 HD1 TRP A 666 24.989 10.516 -11.933 1.00 0.00 H new ATOM 0 HE1 TRP A 666 24.449 8.636 -13.625 1.00 0.00 H new ATOM 0 HE3 TRP A 666 29.526 8.202 -11.999 1.00 0.00 H new ATOM 0 HZ2 TRP A 666 25.853 6.413 -14.828 1.00 0.00 H new ATOM 0 HZ3 TRP A 666 29.908 6.208 -13.421 1.00 0.00 H new ATOM 0 HH2 TRP A 666 28.079 5.312 -14.838 1.00 0.00 H new ATOM 180 N ALA A 667 29.274 11.042 -8.080 1.00 0.00 N ATOM 181 CA ALA A 667 30.550 11.554 -7.503 1.00 0.00 C ATOM 182 C ALA A 667 31.308 10.455 -6.757 1.00 0.00 C ATOM 183 O ALA A 667 32.522 10.405 -6.780 1.00 0.00 O ATOM 184 CB ALA A 667 30.141 12.672 -6.549 1.00 0.00 C ATOM 0 H ALA A 667 28.423 11.417 -7.662 1.00 0.00 H new ATOM 0 HA ALA A 667 31.225 11.907 -8.283 1.00 0.00 H new ATOM 0 HB1 ALA A 667 31.031 13.098 -6.085 1.00 0.00 H new ATOM 0 HB2 ALA A 667 29.613 13.448 -7.103 1.00 0.00 H new ATOM 0 HB3 ALA A 667 29.486 12.269 -5.776 1.00 0.00 H new ATOM 190 N SER A 668 30.608 9.577 -6.090 1.00 0.00 N ATOM 191 CA SER A 668 31.308 8.494 -5.341 1.00 0.00 C ATOM 192 C SER A 668 32.027 7.560 -6.314 1.00 0.00 C ATOM 193 O SER A 668 32.908 6.817 -5.931 1.00 0.00 O ATOM 194 CB SER A 668 30.214 7.751 -4.575 1.00 0.00 C ATOM 195 OG SER A 668 29.487 6.926 -5.476 1.00 0.00 O ATOM 0 H SER A 668 29.590 9.562 -6.031 1.00 0.00 H new ATOM 0 HA SER A 668 32.066 8.888 -4.664 1.00 0.00 H new ATOM 0 HB2 SER A 668 30.656 7.145 -3.784 1.00 0.00 H new ATOM 0 HB3 SER A 668 29.543 8.463 -4.094 1.00 0.00 H new ATOM 0 HG SER A 668 28.785 6.447 -4.987 1.00 0.00 H new ATOM 201 N LEU A 669 31.677 7.602 -7.573 1.00 0.00 N ATOM 202 CA LEU A 669 32.356 6.728 -8.563 1.00 0.00 C ATOM 203 C LEU A 669 33.699 7.338 -8.956 1.00 0.00 C ATOM 204 O LEU A 669 34.707 6.664 -9.020 1.00 0.00 O ATOM 205 CB LEU A 669 31.404 6.689 -9.748 1.00 0.00 C ATOM 206 CG LEU A 669 30.337 5.627 -9.491 1.00 0.00 C ATOM 207 CD1 LEU A 669 29.016 6.308 -9.146 1.00 0.00 C ATOM 208 CD2 LEU A 669 30.160 4.764 -10.742 1.00 0.00 C ATOM 0 H LEU A 669 30.949 8.206 -7.955 1.00 0.00 H new ATOM 0 HA LEU A 669 32.567 5.730 -8.179 1.00 0.00 H new ATOM 0 HB2 LEU A 669 30.939 7.664 -9.890 1.00 0.00 H new ATOM 0 HB3 LEU A 669 31.950 6.461 -10.663 1.00 0.00 H new ATOM 0 HG LEU A 669 30.647 4.994 -8.659 1.00 0.00 H new ATOM 0 HD11 LEU A 669 28.254 5.551 -8.962 1.00 0.00 H new ATOM 0 HD12 LEU A 669 29.144 6.919 -8.252 1.00 0.00 H new ATOM 0 HD13 LEU A 669 28.705 6.942 -9.977 1.00 0.00 H new ATOM 0 HD21 LEU A 669 29.398 4.007 -10.557 1.00 0.00 H new ATOM 0 HD22 LEU A 669 29.851 5.393 -11.577 1.00 0.00 H new ATOM 0 HD23 LEU A 669 31.104 4.277 -10.985 1.00 0.00 H new ATOM 220 N TRP A 670 33.727 8.630 -9.185 1.00 0.00 N ATOM 221 CA TRP A 670 35.015 9.296 -9.528 1.00 0.00 C ATOM 222 C TRP A 670 35.987 9.047 -8.379 1.00 0.00 C ATOM 223 O TRP A 670 37.172 8.864 -8.579 1.00 0.00 O ATOM 224 CB TRP A 670 34.687 10.784 -9.661 1.00 0.00 C ATOM 225 CG TRP A 670 35.638 11.420 -10.624 1.00 0.00 C ATOM 226 CD1 TRP A 670 35.318 11.838 -11.870 1.00 0.00 C ATOM 227 CD2 TRP A 670 37.053 11.717 -10.443 1.00 0.00 C ATOM 228 NE1 TRP A 670 36.446 12.372 -12.466 1.00 0.00 N ATOM 229 CE2 TRP A 670 37.541 12.320 -11.625 1.00 0.00 C ATOM 230 CE3 TRP A 670 37.951 11.523 -9.377 1.00 0.00 C ATOM 231 CZ2 TRP A 670 38.873 12.717 -11.748 1.00 0.00 C ATOM 232 CZ3 TRP A 670 39.293 11.921 -9.498 1.00 0.00 C ATOM 233 CH2 TRP A 670 39.753 12.517 -10.681 1.00 0.00 C ATOM 0 H TRP A 670 32.915 9.246 -9.148 1.00 0.00 H new ATOM 0 HA TRP A 670 35.468 8.924 -10.447 1.00 0.00 H new ATOM 0 HB2 TRP A 670 33.662 10.912 -10.008 1.00 0.00 H new ATOM 0 HB3 TRP A 670 34.757 11.271 -8.688 1.00 0.00 H new ATOM 0 HD1 TRP A 670 34.341 11.766 -12.325 1.00 0.00 H new ATOM 0 HE1 TRP A 670 36.467 12.757 -13.410 1.00 0.00 H new ATOM 0 HE3 TRP A 670 37.607 11.066 -8.461 1.00 0.00 H new ATOM 0 HZ2 TRP A 670 39.221 13.176 -12.662 1.00 0.00 H new ATOM 0 HZ3 TRP A 670 39.975 11.767 -8.675 1.00 0.00 H new ATOM 0 HH2 TRP A 670 40.786 12.821 -10.767 1.00 0.00 H new ATOM 244 N ALA A 671 35.480 9.011 -7.172 1.00 0.00 N ATOM 245 CA ALA A 671 36.355 8.740 -6.000 1.00 0.00 C ATOM 246 C ALA A 671 36.769 7.272 -6.030 1.00 0.00 C ATOM 247 O ALA A 671 37.805 6.889 -5.525 1.00 0.00 O ATOM 248 CB ALA A 671 35.490 9.036 -4.773 1.00 0.00 C ATOM 0 H ALA A 671 34.495 9.158 -6.952 1.00 0.00 H new ATOM 0 HA ALA A 671 37.263 9.344 -5.994 1.00 0.00 H new ATOM 0 HB1 ALA A 671 36.070 8.858 -3.867 1.00 0.00 H new ATOM 0 HB2 ALA A 671 35.167 10.077 -4.798 1.00 0.00 H new ATOM 0 HB3 ALA A 671 34.616 8.385 -4.778 1.00 0.00 H new ATOM 254 N TRP A 672 35.927 6.444 -6.597 1.00 0.00 N ATOM 255 CA TRP A 672 36.206 4.982 -6.648 1.00 0.00 C ATOM 256 C TRP A 672 37.477 4.697 -7.455 1.00 0.00 C ATOM 257 O TRP A 672 38.378 4.031 -6.987 1.00 0.00 O ATOM 258 CB TRP A 672 34.965 4.376 -7.322 1.00 0.00 C ATOM 259 CG TRP A 672 34.261 3.478 -6.360 1.00 0.00 C ATOM 260 CD1 TRP A 672 33.120 3.767 -5.691 1.00 0.00 C ATOM 261 CD2 TRP A 672 34.645 2.147 -5.952 1.00 0.00 C ATOM 262 NE1 TRP A 672 32.788 2.685 -4.891 1.00 0.00 N ATOM 263 CE2 TRP A 672 33.703 1.659 -5.020 1.00 0.00 C ATOM 264 CE3 TRP A 672 35.718 1.334 -6.306 1.00 0.00 C ATOM 265 CZ2 TRP A 672 33.830 0.390 -4.455 1.00 0.00 C ATOM 266 CZ3 TRP A 672 35.858 0.054 -5.744 1.00 0.00 C ATOM 267 CH2 TRP A 672 34.914 -0.417 -4.817 1.00 0.00 C ATOM 0 H TRP A 672 35.048 6.726 -7.031 1.00 0.00 H new ATOM 0 HA TRP A 672 36.382 4.556 -5.660 1.00 0.00 H new ATOM 0 HB2 TRP A 672 34.294 5.169 -7.652 1.00 0.00 H new ATOM 0 HB3 TRP A 672 35.258 3.816 -8.210 1.00 0.00 H new ATOM 0 HD1 TRP A 672 32.561 4.688 -5.768 1.00 0.00 H new ATOM 0 HE1 TRP A 672 31.970 2.651 -4.283 1.00 0.00 H new ATOM 0 HE3 TRP A 672 36.448 1.690 -7.018 1.00 0.00 H new ATOM 0 HZ2 TRP A 672 33.098 0.034 -3.745 1.00 0.00 H new ATOM 0 HZ3 TRP A 672 36.694 -0.569 -6.026 1.00 0.00 H new ATOM 0 HH2 TRP A 672 35.025 -1.400 -4.384 1.00 0.00 H new ATOM 278 N PHE A 673 37.564 5.175 -8.665 1.00 0.00 N ATOM 279 CA PHE A 673 38.788 4.902 -9.477 1.00 0.00 C ATOM 280 C PHE A 673 40.045 5.299 -8.689 1.00 0.00 C ATOM 281 O PHE A 673 41.016 4.570 -8.641 1.00 0.00 O ATOM 282 CB PHE A 673 38.640 5.769 -10.728 1.00 0.00 C ATOM 283 CG PHE A 673 38.028 4.949 -11.839 1.00 0.00 C ATOM 284 CD1 PHE A 673 38.694 3.814 -12.320 1.00 0.00 C ATOM 285 CD2 PHE A 673 36.797 5.323 -12.390 1.00 0.00 C ATOM 286 CE1 PHE A 673 38.127 3.055 -13.350 1.00 0.00 C ATOM 287 CE2 PHE A 673 36.230 4.563 -13.419 1.00 0.00 C ATOM 288 CZ PHE A 673 36.895 3.429 -13.900 1.00 0.00 C ATOM 0 H PHE A 673 36.849 5.738 -9.126 1.00 0.00 H new ATOM 0 HA PHE A 673 38.890 3.846 -9.727 1.00 0.00 H new ATOM 0 HB2 PHE A 673 38.013 6.634 -10.512 1.00 0.00 H new ATOM 0 HB3 PHE A 673 39.613 6.150 -11.037 1.00 0.00 H new ATOM 0 HD1 PHE A 673 39.644 3.525 -11.896 1.00 0.00 H new ATOM 0 HD2 PHE A 673 36.284 6.199 -12.021 1.00 0.00 H new ATOM 0 HE1 PHE A 673 38.640 2.180 -13.721 1.00 0.00 H new ATOM 0 HE2 PHE A 673 35.279 4.851 -13.842 1.00 0.00 H new ATOM 0 HZ PHE A 673 36.458 2.843 -14.695 1.00 0.00 H new ATOM 298 N ALA A 674 40.035 6.460 -8.090 1.00 0.00 N ATOM 299 CA ALA A 674 41.227 6.933 -7.319 1.00 0.00 C ATOM 300 C ALA A 674 41.411 6.177 -5.990 1.00 0.00 C ATOM 301 O ALA A 674 42.176 6.599 -5.144 1.00 0.00 O ATOM 302 CB ALA A 674 40.943 8.406 -7.041 1.00 0.00 C ATOM 0 H ALA A 674 39.247 7.108 -8.101 1.00 0.00 H new ATOM 0 HA ALA A 674 42.145 6.765 -7.882 1.00 0.00 H new ATOM 0 HB1 ALA A 674 41.770 8.836 -6.476 1.00 0.00 H new ATOM 0 HB2 ALA A 674 40.832 8.940 -7.985 1.00 0.00 H new ATOM 0 HB3 ALA A 674 40.023 8.496 -6.463 1.00 0.00 H new ATOM 308 N ILE A 675 40.743 5.068 -5.791 1.00 0.00 N ATOM 309 CA ILE A 675 40.918 4.304 -4.515 1.00 0.00 C ATOM 310 C ILE A 675 42.298 3.638 -4.494 1.00 0.00 C ATOM 311 O ILE A 675 42.427 2.432 -4.435 1.00 0.00 O ATOM 312 CB ILE A 675 39.821 3.256 -4.542 1.00 0.00 C ATOM 313 CG1 ILE A 675 38.453 3.946 -4.446 1.00 0.00 C ATOM 314 CG2 ILE A 675 39.999 2.263 -3.387 1.00 0.00 C ATOM 315 CD1 ILE A 675 37.989 4.040 -2.988 1.00 0.00 C ATOM 0 H ILE A 675 40.085 4.659 -6.455 1.00 0.00 H new ATOM 0 HA ILE A 675 40.855 4.939 -3.631 1.00 0.00 H new ATOM 0 HB ILE A 675 39.880 2.702 -5.479 1.00 0.00 H new ATOM 0 HG12 ILE A 675 38.514 4.945 -4.878 1.00 0.00 H new ATOM 0 HG13 ILE A 675 37.719 3.391 -5.030 1.00 0.00 H new ATOM 0 HG21 ILE A 675 39.204 1.518 -3.422 1.00 0.00 H new ATOM 0 HG22 ILE A 675 40.965 1.767 -3.479 1.00 0.00 H new ATOM 0 HG23 ILE A 675 39.955 2.797 -2.438 1.00 0.00 H new ATOM 0 HD11 ILE A 675 37.018 4.533 -2.946 1.00 0.00 H new ATOM 0 HD12 ILE A 675 37.906 3.038 -2.567 1.00 0.00 H new ATOM 0 HD13 ILE A 675 38.713 4.616 -2.412 1.00 0.00 H new ATOM 327 N THR A 676 43.325 4.425 -4.545 1.00 0.00 N ATOM 328 CA THR A 676 44.710 3.870 -4.529 1.00 0.00 C ATOM 329 C THR A 676 45.196 3.682 -3.088 1.00 0.00 C ATOM 330 O THR A 676 46.366 3.825 -2.790 1.00 0.00 O ATOM 331 CB THR A 676 45.543 4.917 -5.257 1.00 0.00 C ATOM 332 OG1 THR A 676 46.717 4.313 -5.781 1.00 0.00 O ATOM 333 CG2 THR A 676 45.923 6.021 -4.285 1.00 0.00 C ATOM 0 H THR A 676 43.271 5.442 -4.598 1.00 0.00 H new ATOM 0 HA THR A 676 44.777 2.890 -5.002 1.00 0.00 H new ATOM 0 HB THR A 676 44.963 5.340 -6.077 1.00 0.00 H new ATOM 0 HG1 THR A 676 47.251 4.988 -6.250 1.00 0.00 H new ATOM 0 HG21 THR A 676 46.519 6.772 -4.803 1.00 0.00 H new ATOM 0 HG22 THR A 676 45.019 6.485 -3.889 1.00 0.00 H new ATOM 0 HG23 THR A 676 46.503 5.599 -3.464 1.00 0.00 H new ATOM 341 N ASN A 677 44.304 3.358 -2.200 1.00 0.00 N ATOM 342 CA ASN A 677 44.700 3.156 -0.777 1.00 0.00 C ATOM 343 C ASN A 677 45.188 1.722 -0.566 1.00 0.00 C ATOM 344 O ASN A 677 45.813 1.411 0.430 1.00 0.00 O ATOM 345 CB ASN A 677 43.426 3.414 0.027 1.00 0.00 C ATOM 346 CG ASN A 677 43.386 4.878 0.467 1.00 0.00 C ATOM 347 OD1 ASN A 677 44.415 5.507 0.617 1.00 0.00 O ATOM 348 ND2 ASN A 677 42.234 5.452 0.681 1.00 0.00 N ATOM 0 H ASN A 677 43.312 3.223 -2.396 1.00 0.00 H new ATOM 0 HA ASN A 677 45.513 3.816 -0.474 1.00 0.00 H new ATOM 0 HB2 ASN A 677 42.549 3.181 -0.577 1.00 0.00 H new ATOM 0 HB3 ASN A 677 43.395 2.761 0.899 1.00 0.00 H new ATOM 0 HD21 ASN A 677 42.197 6.428 0.974 1.00 0.00 H new ATOM 0 HD22 ASN A 677 41.370 4.924 0.555 1.00 0.00 H new ATOM 355 N TRP A 678 44.913 0.847 -1.497 1.00 0.00 N ATOM 356 CA TRP A 678 45.366 -0.564 -1.348 1.00 0.00 C ATOM 357 C TRP A 678 46.696 -0.779 -2.081 1.00 0.00 C ATOM 358 O TRP A 678 47.438 -1.699 -1.800 1.00 0.00 O ATOM 359 CB TRP A 678 44.249 -1.418 -1.959 1.00 0.00 C ATOM 360 CG TRP A 678 44.048 -1.079 -3.402 1.00 0.00 C ATOM 361 CD1 TRP A 678 43.166 -0.169 -3.878 1.00 0.00 C ATOM 362 CD2 TRP A 678 44.712 -1.648 -4.562 1.00 0.00 C ATOM 363 NE1 TRP A 678 43.256 -0.140 -5.259 1.00 0.00 N ATOM 364 CE2 TRP A 678 44.196 -1.038 -5.728 1.00 0.00 C ATOM 365 CE3 TRP A 678 45.707 -2.626 -4.708 1.00 0.00 C ATOM 366 CZ2 TRP A 678 44.652 -1.388 -6.999 1.00 0.00 C ATOM 367 CZ3 TRP A 678 46.171 -2.983 -5.985 1.00 0.00 C ATOM 368 CH2 TRP A 678 45.643 -2.366 -7.129 1.00 0.00 C ATOM 0 H TRP A 678 44.395 1.049 -2.352 1.00 0.00 H new ATOM 0 HA TRP A 678 45.543 -0.831 -0.306 1.00 0.00 H new ATOM 0 HB2 TRP A 678 44.498 -2.475 -1.861 1.00 0.00 H new ATOM 0 HB3 TRP A 678 43.321 -1.257 -1.411 1.00 0.00 H new ATOM 0 HD1 TRP A 678 42.501 0.435 -3.279 1.00 0.00 H new ATOM 0 HE1 TRP A 678 42.697 0.469 -5.857 1.00 0.00 H new ATOM 0 HE3 TRP A 678 46.119 -3.107 -3.833 1.00 0.00 H new ATOM 0 HZ2 TRP A 678 44.243 -0.908 -7.876 1.00 0.00 H new ATOM 0 HZ3 TRP A 678 46.938 -3.736 -6.087 1.00 0.00 H new ATOM 0 HH2 TRP A 678 46.001 -2.646 -8.109 1.00 0.00 H new ATOM 379 N LEU A 679 46.993 0.083 -3.018 1.00 0.00 N ATOM 380 CA LEU A 679 48.264 -0.035 -3.785 1.00 0.00 C ATOM 381 C LEU A 679 49.463 0.349 -2.913 1.00 0.00 C ATOM 382 O LEU A 679 50.558 -0.145 -3.094 1.00 0.00 O ATOM 383 CB LEU A 679 48.112 0.931 -4.943 1.00 0.00 C ATOM 384 CG LEU A 679 47.211 0.291 -5.998 1.00 0.00 C ATOM 385 CD1 LEU A 679 46.040 1.220 -6.299 1.00 0.00 C ATOM 386 CD2 LEU A 679 48.013 0.041 -7.276 1.00 0.00 C ATOM 0 H LEU A 679 46.402 0.870 -3.286 1.00 0.00 H new ATOM 0 HA LEU A 679 48.444 -1.055 -4.123 1.00 0.00 H new ATOM 0 HB2 LEU A 679 47.681 1.871 -4.597 1.00 0.00 H new ATOM 0 HB3 LEU A 679 49.087 1.165 -5.370 1.00 0.00 H new ATOM 0 HG LEU A 679 46.831 -0.659 -5.622 1.00 0.00 H new ATOM 0 HD11 LEU A 679 45.397 0.763 -7.052 1.00 0.00 H new ATOM 0 HD12 LEU A 679 45.467 1.390 -5.388 1.00 0.00 H new ATOM 0 HD13 LEU A 679 46.417 2.172 -6.673 1.00 0.00 H new ATOM 0 HD21 LEU A 679 47.368 -0.416 -8.027 1.00 0.00 H new ATOM 0 HD22 LEU A 679 48.398 0.988 -7.655 1.00 0.00 H new ATOM 0 HD23 LEU A 679 48.846 -0.628 -7.058 1.00 0.00 H new ATOM 398 N TRP A 680 49.261 1.229 -1.968 1.00 0.00 N ATOM 399 CA TRP A 680 50.388 1.648 -1.083 1.00 0.00 C ATOM 400 C TRP A 680 50.926 0.451 -0.301 1.00 0.00 C ATOM 401 O TRP A 680 52.068 0.443 0.114 1.00 0.00 O ATOM 402 CB TRP A 680 49.796 2.697 -0.139 1.00 0.00 C ATOM 403 CG TRP A 680 50.798 3.775 0.106 1.00 0.00 C ATOM 404 CD1 TRP A 680 51.000 4.837 -0.700 1.00 0.00 C ATOM 405 CD2 TRP A 680 51.732 3.918 1.215 1.00 0.00 C ATOM 406 NE1 TRP A 680 52.000 5.626 -0.162 1.00 0.00 N ATOM 407 CE2 TRP A 680 52.483 5.101 1.021 1.00 0.00 C ATOM 408 CE3 TRP A 680 51.998 3.145 2.360 1.00 0.00 C ATOM 409 CZ2 TRP A 680 53.464 5.503 1.928 1.00 0.00 C ATOM 410 CZ3 TRP A 680 52.985 3.547 3.276 1.00 0.00 C ATOM 411 CH2 TRP A 680 53.716 4.723 3.060 1.00 0.00 C ATOM 0 H TRP A 680 48.365 1.675 -1.771 1.00 0.00 H new ATOM 0 HA TRP A 680 51.226 2.050 -1.652 1.00 0.00 H new ATOM 0 HB2 TRP A 680 48.890 3.121 -0.573 1.00 0.00 H new ATOM 0 HB3 TRP A 680 49.510 2.232 0.804 1.00 0.00 H new ATOM 0 HD1 TRP A 680 50.467 5.039 -1.617 1.00 0.00 H new ATOM 0 HE1 TRP A 680 52.339 6.489 -0.586 1.00 0.00 H new ATOM 0 HE3 TRP A 680 51.440 2.237 2.536 1.00 0.00 H new ATOM 0 HZ2 TRP A 680 54.024 6.410 1.757 1.00 0.00 H new ATOM 0 HZ3 TRP A 680 53.181 2.946 4.152 1.00 0.00 H new ATOM 0 HH2 TRP A 680 54.473 5.026 3.768 1.00 0.00 H new ATOM 422 N TYR A 681 50.131 -0.569 -0.107 1.00 0.00 N ATOM 423 CA TYR A 681 50.638 -1.760 0.634 1.00 0.00 C ATOM 424 C TYR A 681 51.865 -2.316 -0.094 1.00 0.00 C ATOM 425 O TYR A 681 52.716 -2.951 0.500 1.00 0.00 O ATOM 426 CB TYR A 681 49.490 -2.771 0.618 1.00 0.00 C ATOM 427 CG TYR A 681 49.730 -3.822 1.675 1.00 0.00 C ATOM 428 CD1 TYR A 681 50.723 -4.790 1.484 1.00 0.00 C ATOM 429 CD2 TYR A 681 48.963 -3.828 2.845 1.00 0.00 C ATOM 430 CE1 TYR A 681 50.947 -5.766 2.464 1.00 0.00 C ATOM 431 CE2 TYR A 681 49.187 -4.802 3.824 1.00 0.00 C ATOM 432 CZ TYR A 681 50.178 -5.771 3.634 1.00 0.00 C ATOM 433 OH TYR A 681 50.399 -6.732 4.599 1.00 0.00 O ATOM 0 H TYR A 681 49.164 -0.629 -0.426 1.00 0.00 H new ATOM 0 HA TYR A 681 50.938 -1.526 1.655 1.00 0.00 H new ATOM 0 HB2 TYR A 681 48.543 -2.264 0.802 1.00 0.00 H new ATOM 0 HB3 TYR A 681 49.416 -3.238 -0.364 1.00 0.00 H new ATOM 0 HD1 TYR A 681 51.316 -4.785 0.582 1.00 0.00 H new ATOM 0 HD2 TYR A 681 48.198 -3.080 2.993 1.00 0.00 H new ATOM 0 HE1 TYR A 681 51.712 -6.514 2.317 1.00 0.00 H new ATOM 0 HE2 TYR A 681 48.595 -4.806 4.727 1.00 0.00 H new ATOM 0 HH TYR A 681 49.782 -6.592 5.347 1.00 0.00 H new ATOM 443 N ILE A 682 51.967 -2.069 -1.374 1.00 0.00 N ATOM 444 CA ILE A 682 53.142 -2.568 -2.135 1.00 0.00 C ATOM 445 C ILE A 682 54.099 -1.410 -2.419 1.00 0.00 C ATOM 446 O ILE A 682 53.974 -0.712 -3.406 1.00 0.00 O ATOM 447 CB ILE A 682 52.601 -3.130 -3.448 1.00 0.00 C ATOM 448 CG1 ILE A 682 51.137 -3.571 -3.287 1.00 0.00 C ATOM 449 CG2 ILE A 682 53.455 -4.328 -3.851 1.00 0.00 C ATOM 450 CD1 ILE A 682 50.658 -4.263 -4.568 1.00 0.00 C ATOM 0 H ILE A 682 51.286 -1.543 -1.922 1.00 0.00 H new ATOM 0 HA ILE A 682 53.686 -3.329 -1.575 1.00 0.00 H new ATOM 0 HB ILE A 682 52.643 -2.358 -4.216 1.00 0.00 H new ATOM 0 HG12 ILE A 682 51.044 -4.250 -2.439 1.00 0.00 H new ATOM 0 HG13 ILE A 682 50.509 -2.706 -3.073 1.00 0.00 H new ATOM 0 HG21 ILE A 682 53.082 -4.742 -4.788 1.00 0.00 H new ATOM 0 HG22 ILE A 682 54.489 -4.010 -3.981 1.00 0.00 H new ATOM 0 HG23 ILE A 682 53.405 -5.089 -3.072 1.00 0.00 H new ATOM 0 HD11 ILE A 682 49.620 -4.573 -4.448 1.00 0.00 H new ATOM 0 HD12 ILE A 682 50.735 -3.570 -5.406 1.00 0.00 H new ATOM 0 HD13 ILE A 682 51.278 -5.138 -4.762 1.00 0.00 H new ATOM 462 N LYS A 683 55.049 -1.208 -1.561 1.00 0.00 N ATOM 463 CA LYS A 683 56.026 -0.099 -1.763 1.00 0.00 C ATOM 464 C LYS A 683 57.301 -0.631 -2.420 1.00 0.00 C ATOM 465 O LYS A 683 57.631 -0.158 -3.495 1.00 0.00 O ATOM 466 CB LYS A 683 56.325 0.425 -0.358 1.00 0.00 C ATOM 467 CG LYS A 683 56.489 1.946 -0.403 1.00 0.00 C ATOM 468 CD LYS A 683 57.110 2.431 0.909 1.00 0.00 C ATOM 469 CE LYS A 683 56.548 3.811 1.260 1.00 0.00 C ATOM 470 NZ LYS A 683 57.596 4.449 2.102 1.00 0.00 N ATOM 471 OXT LYS A 683 57.926 -1.502 -1.837 1.00 0.00 O ATOM 0 H LYS A 683 55.197 -1.765 -0.719 1.00 0.00 H new ATOM 0 HA LYS A 683 55.636 0.682 -2.415 1.00 0.00 H new ATOM 0 HB2 LYS A 683 55.516 0.156 0.321 1.00 0.00 H new ATOM 0 HB3 LYS A 683 57.233 -0.038 0.028 1.00 0.00 H new ATOM 0 HG2 LYS A 683 57.122 2.230 -1.244 1.00 0.00 H new ATOM 0 HG3 LYS A 683 55.521 2.422 -0.558 1.00 0.00 H new ATOM 0 HD2 LYS A 683 56.893 1.724 1.710 1.00 0.00 H new ATOM 0 HD3 LYS A 683 58.195 2.482 0.814 1.00 0.00 H new ATOM 0 HE2 LYS A 683 56.351 4.397 0.362 1.00 0.00 H new ATOM 0 HE3 LYS A 683 55.604 3.728 1.799 1.00 0.00 H new ATOM 0 HZ1 LYS A 683 57.284 5.400 2.383 1.00 0.00 H new ATOM 0 HZ2 LYS A 683 57.757 3.872 2.952 1.00 0.00 H new ATOM 0 HZ3 LYS A 683 58.481 4.521 1.560 1.00 0.00 H new TER 485 LYS A 683