USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=4 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 X(o=-1,f=-0.81) USER MOD Single : A 665 LYS NZ :NH3+ -166:sc= -1.88 (180deg=-2.45) USER MOD Single : A 668 SER OG : rot 180:sc= -0.869 USER MOD Single : A 676 THR OG1 : rot 52:sc= 0.162 USER MOD Single : A 677 ASN : amide:sc= -0.171 K(o=-0.17,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 18.547 10.102 -1.753 1.00 0.00 N ATOM 2 CA GLU A 657 19.147 8.823 -1.276 1.00 0.00 C ATOM 3 C GLU A 657 19.158 7.790 -2.407 1.00 0.00 C ATOM 4 O GLU A 657 20.124 7.077 -2.600 1.00 0.00 O ATOM 5 CB GLU A 657 18.241 8.360 -0.135 1.00 0.00 C ATOM 6 CG GLU A 657 18.760 8.920 1.192 1.00 0.00 C ATOM 7 CD GLU A 657 17.966 10.174 1.564 1.00 0.00 C ATOM 8 OE1 GLU A 657 17.584 10.900 0.661 1.00 0.00 O ATOM 9 OE2 GLU A 657 17.753 10.387 2.747 1.00 0.00 O ATOM 0 HA GLU A 657 20.180 8.948 -0.950 1.00 0.00 H new ATOM 0 HB2 GLU A 657 17.219 8.697 -0.309 1.00 0.00 H new ATOM 0 HB3 GLU A 657 18.215 7.271 -0.097 1.00 0.00 H new ATOM 0 HG2 GLU A 657 18.664 8.170 1.977 1.00 0.00 H new ATOM 0 HG3 GLU A 657 19.820 9.160 1.108 1.00 0.00 H new ATOM 18 N GLN A 658 18.090 7.706 -3.156 1.00 0.00 N ATOM 19 CA GLN A 658 18.037 6.719 -4.275 1.00 0.00 C ATOM 20 C GLN A 658 17.995 7.447 -5.623 1.00 0.00 C ATOM 21 O GLN A 658 17.489 6.932 -6.601 1.00 0.00 O ATOM 22 CB GLN A 658 16.746 5.926 -4.049 1.00 0.00 C ATOM 23 CG GLN A 658 15.547 6.880 -4.019 1.00 0.00 C ATOM 24 CD GLN A 658 15.145 7.152 -2.568 1.00 0.00 C ATOM 25 OE1 GLN A 658 14.999 8.290 -2.169 1.00 0.00 O ATOM 26 NE2 GLN A 658 14.959 6.147 -1.756 1.00 0.00 N ATOM 0 H GLN A 658 17.253 8.277 -3.042 1.00 0.00 H new ATOM 0 HA GLN A 658 18.913 6.070 -4.293 1.00 0.00 H new ATOM 0 HB2 GLN A 658 16.617 5.190 -4.843 1.00 0.00 H new ATOM 0 HB3 GLN A 658 16.807 5.375 -3.111 1.00 0.00 H new ATOM 0 HG2 GLN A 658 15.801 7.815 -4.518 1.00 0.00 H new ATOM 0 HG3 GLN A 658 14.709 6.445 -4.564 1.00 0.00 H new ATOM 0 HE21 GLN A 658 15.082 5.191 -2.091 1.00 0.00 H new ATOM 0 HE22 GLN A 658 14.691 6.317 -0.787 1.00 0.00 H new ATOM 35 N GLU A 659 18.525 8.640 -5.680 1.00 0.00 N ATOM 36 CA GLU A 659 18.519 9.403 -6.962 1.00 0.00 C ATOM 37 C GLU A 659 19.858 9.234 -7.680 1.00 0.00 C ATOM 38 O GLU A 659 20.845 9.849 -7.330 1.00 0.00 O ATOM 39 CB GLU A 659 18.312 10.862 -6.559 1.00 0.00 C ATOM 40 CG GLU A 659 16.998 11.001 -5.787 1.00 0.00 C ATOM 41 CD GLU A 659 16.826 12.450 -5.326 1.00 0.00 C ATOM 42 OE1 GLU A 659 17.720 12.949 -4.661 1.00 0.00 O ATOM 43 OE2 GLU A 659 15.805 13.035 -5.644 1.00 0.00 O ATOM 0 H GLU A 659 18.962 9.119 -4.893 1.00 0.00 H new ATOM 0 HA GLU A 659 17.743 9.056 -7.644 1.00 0.00 H new ATOM 0 HB2 GLU A 659 19.145 11.201 -5.943 1.00 0.00 H new ATOM 0 HB3 GLU A 659 18.293 11.495 -7.446 1.00 0.00 H new ATOM 0 HG2 GLU A 659 16.160 10.708 -6.419 1.00 0.00 H new ATOM 0 HG3 GLU A 659 16.997 10.332 -4.926 1.00 0.00 H new ATOM 50 N LEU A 660 19.894 8.403 -8.683 1.00 0.00 N ATOM 51 CA LEU A 660 21.167 8.185 -9.433 1.00 0.00 C ATOM 52 C LEU A 660 21.295 9.183 -10.587 1.00 0.00 C ATOM 53 O LEU A 660 22.106 9.016 -11.477 1.00 0.00 O ATOM 54 CB LEU A 660 21.074 6.755 -9.968 1.00 0.00 C ATOM 55 CG LEU A 660 21.830 5.809 -9.036 1.00 0.00 C ATOM 56 CD1 LEU A 660 21.507 4.361 -9.407 1.00 0.00 C ATOM 57 CD2 LEU A 660 23.335 6.046 -9.181 1.00 0.00 C ATOM 0 H LEU A 660 19.096 7.863 -9.018 1.00 0.00 H new ATOM 0 HA LEU A 660 22.042 8.330 -8.799 1.00 0.00 H new ATOM 0 HB2 LEU A 660 20.030 6.451 -10.042 1.00 0.00 H new ATOM 0 HB3 LEU A 660 21.493 6.704 -10.973 1.00 0.00 H new ATOM 0 HG LEU A 660 21.528 5.997 -8.006 1.00 0.00 H new ATOM 0 HD11 LEU A 660 22.046 3.686 -8.742 1.00 0.00 H new ATOM 0 HD12 LEU A 660 20.435 4.190 -9.306 1.00 0.00 H new ATOM 0 HD13 LEU A 660 21.809 4.173 -10.437 1.00 0.00 H new ATOM 0 HD21 LEU A 660 23.875 5.372 -8.517 1.00 0.00 H new ATOM 0 HD22 LEU A 660 23.635 5.858 -10.212 1.00 0.00 H new ATOM 0 HD23 LEU A 660 23.568 7.078 -8.918 1.00 0.00 H new ATOM 69 N LEU A 661 20.504 10.220 -10.577 1.00 0.00 N ATOM 70 CA LEU A 661 20.576 11.232 -11.670 1.00 0.00 C ATOM 71 C LEU A 661 21.319 12.475 -11.190 1.00 0.00 C ATOM 72 O LEU A 661 21.648 13.359 -11.956 1.00 0.00 O ATOM 73 CB LEU A 661 19.122 11.579 -12.007 1.00 0.00 C ATOM 74 CG LEU A 661 18.223 10.348 -11.847 1.00 0.00 C ATOM 75 CD1 LEU A 661 16.789 10.721 -12.216 1.00 0.00 C ATOM 76 CD2 LEU A 661 18.717 9.225 -12.767 1.00 0.00 C ATOM 0 H LEU A 661 19.808 10.411 -9.856 1.00 0.00 H new ATOM 0 HA LEU A 661 21.112 10.851 -12.539 1.00 0.00 H new ATOM 0 HB2 LEU A 661 18.772 12.379 -11.354 1.00 0.00 H new ATOM 0 HB3 LEU A 661 19.059 11.952 -13.029 1.00 0.00 H new ATOM 0 HG LEU A 661 18.256 10.004 -10.813 1.00 0.00 H new ATOM 0 HD11 LEU A 661 16.146 9.848 -12.104 1.00 0.00 H new ATOM 0 HD12 LEU A 661 16.439 11.517 -11.558 1.00 0.00 H new ATOM 0 HD13 LEU A 661 16.757 11.065 -13.250 1.00 0.00 H new ATOM 0 HD21 LEU A 661 18.076 8.351 -12.651 1.00 0.00 H new ATOM 0 HD22 LEU A 661 18.686 9.563 -13.803 1.00 0.00 H new ATOM 0 HD23 LEU A 661 19.741 8.961 -12.502 1.00 0.00 H new ATOM 88 N GLU A 662 21.577 12.537 -9.924 1.00 0.00 N ATOM 89 CA GLU A 662 22.299 13.713 -9.353 1.00 0.00 C ATOM 90 C GLU A 662 23.799 13.419 -9.261 1.00 0.00 C ATOM 91 O GLU A 662 24.216 12.279 -9.210 1.00 0.00 O ATOM 92 CB GLU A 662 21.703 13.904 -7.959 1.00 0.00 C ATOM 93 CG GLU A 662 20.320 14.548 -8.078 1.00 0.00 C ATOM 94 CD GLU A 662 20.058 15.425 -6.851 1.00 0.00 C ATOM 95 OE1 GLU A 662 20.940 16.188 -6.495 1.00 0.00 O ATOM 96 OE2 GLU A 662 18.980 15.317 -6.292 1.00 0.00 O ATOM 0 H GLU A 662 21.319 11.820 -9.246 1.00 0.00 H new ATOM 0 HA GLU A 662 22.188 14.605 -9.969 1.00 0.00 H new ATOM 0 HB2 GLU A 662 21.626 12.943 -7.450 1.00 0.00 H new ATOM 0 HB3 GLU A 662 22.358 14.532 -7.355 1.00 0.00 H new ATOM 0 HG2 GLU A 662 20.264 15.148 -8.986 1.00 0.00 H new ATOM 0 HG3 GLU A 662 19.554 13.777 -8.157 1.00 0.00 H new ATOM 103 N LEU A 663 24.612 14.442 -9.241 1.00 0.00 N ATOM 104 CA LEU A 663 26.086 14.227 -9.153 1.00 0.00 C ATOM 105 C LEU A 663 26.466 13.629 -7.795 1.00 0.00 C ATOM 106 O LEU A 663 27.562 13.138 -7.610 1.00 0.00 O ATOM 107 CB LEU A 663 26.698 15.618 -9.318 1.00 0.00 C ATOM 108 CG LEU A 663 26.709 15.991 -10.801 1.00 0.00 C ATOM 109 CD1 LEU A 663 26.388 17.477 -10.955 1.00 0.00 C ATOM 110 CD2 LEU A 663 28.093 15.706 -11.390 1.00 0.00 C ATOM 0 H LEU A 663 24.319 15.418 -9.282 1.00 0.00 H new ATOM 0 HA LEU A 663 26.443 13.529 -9.910 1.00 0.00 H new ATOM 0 HB2 LEU A 663 26.124 16.351 -8.751 1.00 0.00 H new ATOM 0 HB3 LEU A 663 27.713 15.631 -8.920 1.00 0.00 H new ATOM 0 HG LEU A 663 25.961 15.400 -11.329 1.00 0.00 H new ATOM 0 HD11 LEU A 663 26.396 17.743 -12.012 1.00 0.00 H new ATOM 0 HD12 LEU A 663 25.403 17.682 -10.536 1.00 0.00 H new ATOM 0 HD13 LEU A 663 27.136 18.068 -10.427 1.00 0.00 H new ATOM 0 HD21 LEU A 663 28.100 15.972 -12.447 1.00 0.00 H new ATOM 0 HD22 LEU A 663 28.842 16.296 -10.862 1.00 0.00 H new ATOM 0 HD23 LEU A 663 28.324 14.646 -11.281 1.00 0.00 H new ATOM 122 N ASP A 664 25.571 13.665 -6.844 1.00 0.00 N ATOM 123 CA ASP A 664 25.882 13.097 -5.499 1.00 0.00 C ATOM 124 C ASP A 664 26.070 11.581 -5.599 1.00 0.00 C ATOM 125 O ASP A 664 27.119 11.053 -5.283 1.00 0.00 O ATOM 126 CB ASP A 664 24.667 13.432 -4.633 1.00 0.00 C ATOM 127 CG ASP A 664 25.132 13.789 -3.219 1.00 0.00 C ATOM 128 OD1 ASP A 664 25.952 13.061 -2.685 1.00 0.00 O ATOM 129 OD2 ASP A 664 24.659 14.785 -2.695 1.00 0.00 O ATOM 0 H ASP A 664 24.637 14.064 -6.940 1.00 0.00 H new ATOM 0 HA ASP A 664 26.802 13.505 -5.081 1.00 0.00 H new ATOM 0 HB2 ASP A 664 24.116 14.266 -5.068 1.00 0.00 H new ATOM 0 HB3 ASP A 664 23.985 12.582 -4.600 1.00 0.00 H new ATOM 134 N LYS A 665 25.059 10.876 -6.035 1.00 0.00 N ATOM 135 CA LYS A 665 25.177 9.392 -6.156 1.00 0.00 C ATOM 136 C LYS A 665 26.306 9.033 -7.128 1.00 0.00 C ATOM 137 O LYS A 665 26.981 8.035 -6.969 1.00 0.00 O ATOM 138 CB LYS A 665 23.826 8.928 -6.701 1.00 0.00 C ATOM 139 CG LYS A 665 22.791 8.944 -5.574 1.00 0.00 C ATOM 140 CD LYS A 665 21.796 7.801 -5.776 1.00 0.00 C ATOM 141 CE LYS A 665 22.251 6.577 -4.977 1.00 0.00 C ATOM 142 NZ LYS A 665 23.511 6.133 -5.635 1.00 0.00 N ATOM 0 H LYS A 665 24.157 11.263 -6.312 1.00 0.00 H new ATOM 0 HA LYS A 665 25.413 8.915 -5.205 1.00 0.00 H new ATOM 0 HB2 LYS A 665 23.506 9.580 -7.513 1.00 0.00 H new ATOM 0 HB3 LYS A 665 23.914 7.923 -7.115 1.00 0.00 H new ATOM 0 HG2 LYS A 665 23.287 8.841 -4.609 1.00 0.00 H new ATOM 0 HG3 LYS A 665 22.266 9.899 -5.562 1.00 0.00 H new ATOM 0 HD2 LYS A 665 20.802 8.110 -5.453 1.00 0.00 H new ATOM 0 HD3 LYS A 665 21.724 7.551 -6.834 1.00 0.00 H new ATOM 0 HE2 LYS A 665 22.420 6.830 -3.930 1.00 0.00 H new ATOM 0 HE3 LYS A 665 21.497 5.790 -4.997 1.00 0.00 H new ATOM 0 HZ1 LYS A 665 23.756 5.177 -5.306 1.00 0.00 H new ATOM 0 HZ2 LYS A 665 23.378 6.121 -6.666 1.00 0.00 H new ATOM 0 HZ3 LYS A 665 24.280 6.791 -5.393 1.00 0.00 H new ATOM 156 N TRP A 666 26.517 9.845 -8.129 1.00 0.00 N ATOM 157 CA TRP A 666 27.602 9.562 -9.113 1.00 0.00 C ATOM 158 C TRP A 666 28.947 10.076 -8.593 1.00 0.00 C ATOM 159 O TRP A 666 29.994 9.689 -9.074 1.00 0.00 O ATOM 160 CB TRP A 666 27.197 10.330 -10.370 1.00 0.00 C ATOM 161 CG TRP A 666 26.470 9.414 -11.296 1.00 0.00 C ATOM 162 CD1 TRP A 666 25.199 9.584 -11.724 1.00 0.00 C ATOM 163 CD2 TRP A 666 26.950 8.189 -11.909 1.00 0.00 C ATOM 164 NE1 TRP A 666 24.871 8.537 -12.569 1.00 0.00 N ATOM 165 CE2 TRP A 666 25.919 7.650 -12.713 1.00 0.00 C ATOM 166 CE3 TRP A 666 28.171 7.502 -11.843 1.00 0.00 C ATOM 167 CZ2 TRP A 666 26.097 6.467 -13.431 1.00 0.00 C ATOM 168 CZ3 TRP A 666 28.356 6.309 -12.563 1.00 0.00 C ATOM 169 CH2 TRP A 666 27.320 5.793 -13.356 1.00 0.00 C ATOM 0 H TRP A 666 25.983 10.695 -8.308 1.00 0.00 H new ATOM 0 HA TRP A 666 27.720 8.494 -9.296 1.00 0.00 H new ATOM 0 HB2 TRP A 666 26.563 11.176 -10.105 1.00 0.00 H new ATOM 0 HB3 TRP A 666 28.081 10.737 -10.862 1.00 0.00 H new ATOM 0 HD1 TRP A 666 24.547 10.401 -11.452 1.00 0.00 H new ATOM 0 HE1 TRP A 666 23.966 8.434 -13.029 1.00 0.00 H new ATOM 0 HE3 TRP A 666 28.974 7.892 -11.235 1.00 0.00 H new ATOM 0 HZ2 TRP A 666 25.296 6.075 -14.040 1.00 0.00 H new ATOM 0 HZ3 TRP A 666 29.300 5.787 -12.505 1.00 0.00 H new ATOM 0 HH2 TRP A 666 27.467 4.876 -13.908 1.00 0.00 H new ATOM 180 N ALA A 667 28.928 10.965 -7.638 1.00 0.00 N ATOM 181 CA ALA A 667 30.215 11.519 -7.123 1.00 0.00 C ATOM 182 C ALA A 667 31.038 10.436 -6.424 1.00 0.00 C ATOM 183 O ALA A 667 32.249 10.414 -6.512 1.00 0.00 O ATOM 184 CB ALA A 667 29.817 12.618 -6.143 1.00 0.00 C ATOM 0 H ALA A 667 28.085 11.330 -7.194 1.00 0.00 H new ATOM 0 HA ALA A 667 30.840 11.902 -7.929 1.00 0.00 H new ATOM 0 HB1 ALA A 667 30.714 13.073 -5.722 1.00 0.00 H new ATOM 0 HB2 ALA A 667 29.235 13.378 -6.665 1.00 0.00 H new ATOM 0 HB3 ALA A 667 29.217 12.190 -5.340 1.00 0.00 H new ATOM 190 N SER A 668 30.391 9.539 -5.730 1.00 0.00 N ATOM 191 CA SER A 668 31.144 8.463 -5.026 1.00 0.00 C ATOM 192 C SER A 668 31.783 7.516 -6.043 1.00 0.00 C ATOM 193 O SER A 668 32.656 6.738 -5.713 1.00 0.00 O ATOM 194 CB SER A 668 30.106 7.730 -4.178 1.00 0.00 C ATOM 195 OG SER A 668 29.049 7.279 -5.016 1.00 0.00 O ATOM 0 H SER A 668 29.377 9.505 -5.621 1.00 0.00 H new ATOM 0 HA SER A 668 31.952 8.860 -4.412 1.00 0.00 H new ATOM 0 HB2 SER A 668 30.567 6.884 -3.668 1.00 0.00 H new ATOM 0 HB3 SER A 668 29.716 8.393 -3.406 1.00 0.00 H new ATOM 0 HG SER A 668 28.382 6.807 -4.475 1.00 0.00 H new ATOM 201 N LEU A 669 31.361 7.576 -7.280 1.00 0.00 N ATOM 202 CA LEU A 669 31.946 6.686 -8.312 1.00 0.00 C ATOM 203 C LEU A 669 33.203 7.328 -8.897 1.00 0.00 C ATOM 204 O LEU A 669 34.225 6.695 -9.051 1.00 0.00 O ATOM 205 CB LEU A 669 30.853 6.582 -9.375 1.00 0.00 C ATOM 206 CG LEU A 669 29.752 5.582 -8.971 1.00 0.00 C ATOM 207 CD1 LEU A 669 29.935 4.279 -9.751 1.00 0.00 C ATOM 208 CD2 LEU A 669 29.791 5.273 -7.467 1.00 0.00 C ATOM 0 H LEU A 669 30.633 8.207 -7.615 1.00 0.00 H new ATOM 0 HA LEU A 669 32.240 5.712 -7.921 1.00 0.00 H new ATOM 0 HB2 LEU A 669 30.409 7.564 -9.537 1.00 0.00 H new ATOM 0 HB3 LEU A 669 31.296 6.272 -10.322 1.00 0.00 H new ATOM 0 HG LEU A 669 28.788 6.035 -9.203 1.00 0.00 H new ATOM 0 HD11 LEU A 669 29.156 3.572 -9.465 1.00 0.00 H new ATOM 0 HD12 LEU A 669 29.867 4.482 -10.820 1.00 0.00 H new ATOM 0 HD13 LEU A 669 30.913 3.854 -9.524 1.00 0.00 H new ATOM 0 HD21 LEU A 669 29.000 4.565 -7.220 1.00 0.00 H new ATOM 0 HD22 LEU A 669 30.758 4.841 -7.209 1.00 0.00 H new ATOM 0 HD23 LEU A 669 29.642 6.194 -6.902 1.00 0.00 H new ATOM 220 N TRP A 670 33.135 8.596 -9.210 1.00 0.00 N ATOM 221 CA TRP A 670 34.331 9.289 -9.767 1.00 0.00 C ATOM 222 C TRP A 670 35.508 9.092 -8.806 1.00 0.00 C ATOM 223 O TRP A 670 36.651 9.003 -9.214 1.00 0.00 O ATOM 224 CB TRP A 670 33.925 10.763 -9.865 1.00 0.00 C ATOM 225 CG TRP A 670 35.122 11.598 -10.186 1.00 0.00 C ATOM 226 CD1 TRP A 670 35.983 12.092 -9.270 1.00 0.00 C ATOM 227 CD2 TRP A 670 35.603 12.045 -11.486 1.00 0.00 C ATOM 228 NE1 TRP A 670 36.965 12.816 -9.923 1.00 0.00 N ATOM 229 CE2 TRP A 670 36.775 12.816 -11.292 1.00 0.00 C ATOM 230 CE3 TRP A 670 35.144 11.859 -12.802 1.00 0.00 C ATOM 231 CZ2 TRP A 670 37.465 13.382 -12.364 1.00 0.00 C ATOM 232 CZ3 TRP A 670 35.837 12.428 -13.885 1.00 0.00 C ATOM 233 CH2 TRP A 670 36.995 13.187 -13.666 1.00 0.00 C ATOM 0 H TRP A 670 32.305 9.179 -9.104 1.00 0.00 H new ATOM 0 HA TRP A 670 34.642 8.907 -10.739 1.00 0.00 H new ATOM 0 HB2 TRP A 670 33.165 10.890 -10.636 1.00 0.00 H new ATOM 0 HB3 TRP A 670 33.483 11.091 -8.924 1.00 0.00 H new ATOM 0 HD1 TRP A 670 35.916 11.946 -8.202 1.00 0.00 H new ATOM 0 HE1 TRP A 670 37.735 13.291 -9.452 1.00 0.00 H new ATOM 0 HE3 TRP A 670 34.253 11.275 -12.982 1.00 0.00 H new ATOM 0 HZ2 TRP A 670 38.356 13.967 -12.189 1.00 0.00 H new ATOM 0 HZ3 TRP A 670 35.475 12.279 -14.892 1.00 0.00 H new ATOM 0 HH2 TRP A 670 37.523 13.621 -14.502 1.00 0.00 H new ATOM 244 N ALA A 671 35.228 9.013 -7.534 1.00 0.00 N ATOM 245 CA ALA A 671 36.315 8.808 -6.535 1.00 0.00 C ATOM 246 C ALA A 671 36.816 7.362 -6.588 1.00 0.00 C ATOM 247 O ALA A 671 37.894 7.050 -6.127 1.00 0.00 O ATOM 248 CB ALA A 671 35.667 9.096 -5.183 1.00 0.00 C ATOM 0 H ALA A 671 34.289 9.082 -7.142 1.00 0.00 H new ATOM 0 HA ALA A 671 37.175 9.451 -6.723 1.00 0.00 H new ATOM 0 HB1 ALA A 671 36.405 8.967 -4.391 1.00 0.00 H new ATOM 0 HB2 ALA A 671 35.295 10.120 -5.169 1.00 0.00 H new ATOM 0 HB3 ALA A 671 34.838 8.407 -5.023 1.00 0.00 H new ATOM 254 N TRP A 672 36.008 6.473 -7.104 1.00 0.00 N ATOM 255 CA TRP A 672 36.377 5.029 -7.147 1.00 0.00 C ATOM 256 C TRP A 672 37.692 4.789 -7.896 1.00 0.00 C ATOM 257 O TRP A 672 38.586 4.134 -7.400 1.00 0.00 O ATOM 258 CB TRP A 672 35.202 4.372 -7.880 1.00 0.00 C ATOM 259 CG TRP A 672 35.536 2.969 -8.245 1.00 0.00 C ATOM 260 CD1 TRP A 672 35.392 2.438 -9.473 1.00 0.00 C ATOM 261 CD2 TRP A 672 36.061 1.922 -7.399 1.00 0.00 C ATOM 262 NE1 TRP A 672 35.801 1.114 -9.436 1.00 0.00 N ATOM 263 CE2 TRP A 672 36.223 0.751 -8.171 1.00 0.00 C ATOM 264 CE3 TRP A 672 36.407 1.887 -6.048 1.00 0.00 C ATOM 265 CZ2 TRP A 672 36.717 -0.428 -7.610 1.00 0.00 C ATOM 266 CZ3 TRP A 672 36.906 0.706 -5.473 1.00 0.00 C ATOM 267 CH2 TRP A 672 37.059 -0.450 -6.253 1.00 0.00 C ATOM 0 H TRP A 672 35.095 6.691 -7.503 1.00 0.00 H new ATOM 0 HA TRP A 672 36.543 4.622 -6.150 1.00 0.00 H new ATOM 0 HB2 TRP A 672 34.315 4.388 -7.246 1.00 0.00 H new ATOM 0 HB3 TRP A 672 34.962 4.941 -8.778 1.00 0.00 H new ATOM 0 HD1 TRP A 672 35.019 2.957 -10.343 1.00 0.00 H new ATOM 0 HE1 TRP A 672 35.792 0.487 -10.241 1.00 0.00 H new ATOM 0 HE3 TRP A 672 36.291 2.772 -5.441 1.00 0.00 H new ATOM 0 HZ2 TRP A 672 36.834 -1.314 -8.217 1.00 0.00 H new ATOM 0 HZ3 TRP A 672 37.173 0.688 -4.427 1.00 0.00 H new ATOM 0 HH2 TRP A 672 37.440 -1.356 -5.807 1.00 0.00 H new ATOM 278 N PHE A 673 37.810 5.281 -9.092 1.00 0.00 N ATOM 279 CA PHE A 673 39.060 5.044 -9.866 1.00 0.00 C ATOM 280 C PHE A 673 40.299 5.517 -9.090 1.00 0.00 C ATOM 281 O PHE A 673 41.302 4.832 -9.039 1.00 0.00 O ATOM 282 CB PHE A 673 38.893 5.857 -11.151 1.00 0.00 C ATOM 283 CG PHE A 673 38.375 4.962 -12.252 1.00 0.00 C ATOM 284 CD1 PHE A 673 39.259 4.132 -12.953 1.00 0.00 C ATOM 285 CD2 PHE A 673 37.013 4.962 -12.572 1.00 0.00 C ATOM 286 CE1 PHE A 673 38.779 3.303 -13.973 1.00 0.00 C ATOM 287 CE2 PHE A 673 36.533 4.132 -13.592 1.00 0.00 C ATOM 288 CZ PHE A 673 37.416 3.302 -14.294 1.00 0.00 C ATOM 0 H PHE A 673 37.099 5.836 -9.569 1.00 0.00 H new ATOM 0 HA PHE A 673 39.211 3.983 -10.062 1.00 0.00 H new ATOM 0 HB2 PHE A 673 38.201 6.683 -10.984 1.00 0.00 H new ATOM 0 HB3 PHE A 673 39.847 6.295 -11.443 1.00 0.00 H new ATOM 0 HD1 PHE A 673 40.310 4.132 -12.706 1.00 0.00 H new ATOM 0 HD2 PHE A 673 36.332 5.603 -12.032 1.00 0.00 H new ATOM 0 HE1 PHE A 673 39.461 2.663 -14.513 1.00 0.00 H new ATOM 0 HE2 PHE A 673 35.481 4.132 -13.838 1.00 0.00 H new ATOM 0 HZ PHE A 673 37.046 2.662 -15.082 1.00 0.00 H new ATOM 298 N ALA A 674 40.254 6.690 -8.510 1.00 0.00 N ATOM 299 CA ALA A 674 41.445 7.212 -7.767 1.00 0.00 C ATOM 300 C ALA A 674 41.643 6.518 -6.407 1.00 0.00 C ATOM 301 O ALA A 674 42.412 6.978 -5.586 1.00 0.00 O ATOM 302 CB ALA A 674 41.146 8.692 -7.554 1.00 0.00 C ATOM 0 H ALA A 674 39.444 7.310 -8.518 1.00 0.00 H new ATOM 0 HA ALA A 674 42.362 7.030 -8.327 1.00 0.00 H new ATOM 0 HB1 ALA A 674 41.971 9.156 -7.014 1.00 0.00 H new ATOM 0 HB2 ALA A 674 41.024 9.181 -8.520 1.00 0.00 H new ATOM 0 HB3 ALA A 674 40.228 8.798 -6.975 1.00 0.00 H new ATOM 308 N ILE A 675 40.979 5.420 -6.159 1.00 0.00 N ATOM 309 CA ILE A 675 41.163 4.717 -4.852 1.00 0.00 C ATOM 310 C ILE A 675 42.523 4.027 -4.814 1.00 0.00 C ATOM 311 O ILE A 675 42.624 2.819 -4.742 1.00 0.00 O ATOM 312 CB ILE A 675 40.055 3.690 -4.812 1.00 0.00 C ATOM 313 CG1 ILE A 675 38.701 4.406 -4.829 1.00 0.00 C ATOM 314 CG2 ILE A 675 40.182 2.822 -3.558 1.00 0.00 C ATOM 315 CD1 ILE A 675 38.270 4.785 -3.407 1.00 0.00 C ATOM 0 H ILE A 675 40.320 4.980 -6.801 1.00 0.00 H new ATOM 0 HA ILE A 675 41.127 5.400 -4.003 1.00 0.00 H new ATOM 0 HB ILE A 675 40.131 3.042 -5.685 1.00 0.00 H new ATOM 0 HG12 ILE A 675 38.766 5.302 -5.446 1.00 0.00 H new ATOM 0 HG13 ILE A 675 37.949 3.761 -5.283 1.00 0.00 H new ATOM 0 HG21 ILE A 675 39.378 2.086 -3.542 1.00 0.00 H new ATOM 0 HG22 ILE A 675 41.143 2.308 -3.567 1.00 0.00 H new ATOM 0 HG23 ILE A 675 40.115 3.452 -2.671 1.00 0.00 H new ATOM 0 HD11 ILE A 675 37.306 5.292 -3.442 1.00 0.00 H new ATOM 0 HD12 ILE A 675 38.184 3.883 -2.801 1.00 0.00 H new ATOM 0 HD13 ILE A 675 39.014 5.449 -2.966 1.00 0.00 H new ATOM 327 N THR A 676 43.565 4.793 -4.855 1.00 0.00 N ATOM 328 CA THR A 676 44.935 4.204 -4.813 1.00 0.00 C ATOM 329 C THR A 676 45.367 3.976 -3.365 1.00 0.00 C ATOM 330 O THR A 676 46.528 4.093 -3.026 1.00 0.00 O ATOM 331 CB THR A 676 45.839 5.231 -5.490 1.00 0.00 C ATOM 332 OG1 THR A 676 45.319 6.539 -5.287 1.00 0.00 O ATOM 333 CG2 THR A 676 45.900 4.926 -6.984 1.00 0.00 C ATOM 0 H THR A 676 43.534 5.811 -4.916 1.00 0.00 H new ATOM 0 HA THR A 676 44.981 3.237 -5.314 1.00 0.00 H new ATOM 0 HB THR A 676 46.840 5.180 -5.062 1.00 0.00 H new ATOM 0 HG1 THR A 676 45.155 6.681 -4.331 1.00 0.00 H new ATOM 0 HG21 THR A 676 46.544 5.654 -7.478 1.00 0.00 H new ATOM 0 HG22 THR A 676 46.303 3.924 -7.135 1.00 0.00 H new ATOM 0 HG23 THR A 676 44.897 4.981 -7.408 1.00 0.00 H new ATOM 341 N ASN A 677 44.440 3.633 -2.517 1.00 0.00 N ATOM 342 CA ASN A 677 44.784 3.370 -1.096 1.00 0.00 C ATOM 343 C ASN A 677 45.232 1.914 -0.945 1.00 0.00 C ATOM 344 O ASN A 677 45.673 1.499 0.109 1.00 0.00 O ATOM 345 CB ASN A 677 43.492 3.622 -0.319 1.00 0.00 C ATOM 346 CG ASN A 677 43.256 5.129 -0.195 1.00 0.00 C ATOM 347 OD1 ASN A 677 43.419 5.861 -1.150 1.00 0.00 O ATOM 348 ND2 ASN A 677 42.878 5.625 0.952 1.00 0.00 N ATOM 0 H ASN A 677 43.453 3.523 -2.750 1.00 0.00 H new ATOM 0 HA ASN A 677 45.596 4.001 -0.734 1.00 0.00 H new ATOM 0 HB2 ASN A 677 42.651 3.152 -0.829 1.00 0.00 H new ATOM 0 HB3 ASN A 677 43.557 3.171 0.671 1.00 0.00 H new ATOM 0 HD21 ASN A 677 42.719 6.628 1.046 1.00 0.00 H new ATOM 0 HD22 ASN A 677 42.741 5.009 1.754 1.00 0.00 H new ATOM 355 N TRP A 678 45.120 1.135 -1.993 1.00 0.00 N ATOM 356 CA TRP A 678 45.543 -0.296 -1.906 1.00 0.00 C ATOM 357 C TRP A 678 46.992 -0.464 -2.383 1.00 0.00 C ATOM 358 O TRP A 678 47.584 -1.519 -2.258 1.00 0.00 O ATOM 359 CB TRP A 678 44.584 -1.064 -2.823 1.00 0.00 C ATOM 360 CG TRP A 678 44.640 -0.519 -4.215 1.00 0.00 C ATOM 361 CD1 TRP A 678 43.732 0.323 -4.758 1.00 0.00 C ATOM 362 CD2 TRP A 678 45.629 -0.776 -5.247 1.00 0.00 C ATOM 363 NE1 TRP A 678 44.108 0.605 -6.060 1.00 0.00 N ATOM 364 CE2 TRP A 678 45.272 -0.052 -6.408 1.00 0.00 C ATOM 365 CE3 TRP A 678 46.790 -1.559 -5.283 1.00 0.00 C ATOM 366 CZ2 TRP A 678 46.046 -0.105 -7.568 1.00 0.00 C ATOM 367 CZ3 TRP A 678 47.574 -1.618 -6.448 1.00 0.00 C ATOM 368 CH2 TRP A 678 47.202 -0.892 -7.589 1.00 0.00 C ATOM 0 H TRP A 678 44.756 1.427 -2.900 1.00 0.00 H new ATOM 0 HA TRP A 678 45.505 -0.664 -0.881 1.00 0.00 H new ATOM 0 HB2 TRP A 678 44.847 -2.122 -2.830 1.00 0.00 H new ATOM 0 HB3 TRP A 678 43.567 -0.991 -2.438 1.00 0.00 H new ATOM 0 HD1 TRP A 678 42.857 0.712 -4.258 1.00 0.00 H new ATOM 0 HE1 TRP A 678 43.589 1.222 -6.685 1.00 0.00 H new ATOM 0 HE3 TRP A 678 47.085 -2.121 -4.409 1.00 0.00 H new ATOM 0 HZ2 TRP A 678 45.755 0.457 -8.443 1.00 0.00 H new ATOM 0 HZ3 TRP A 678 48.467 -2.225 -6.465 1.00 0.00 H new ATOM 0 HH2 TRP A 678 47.807 -0.941 -8.482 1.00 0.00 H new ATOM 379 N LEU A 679 47.555 0.577 -2.932 1.00 0.00 N ATOM 380 CA LEU A 679 48.956 0.508 -3.430 1.00 0.00 C ATOM 381 C LEU A 679 49.955 0.463 -2.271 1.00 0.00 C ATOM 382 O LEU A 679 51.034 -0.083 -2.393 1.00 0.00 O ATOM 383 CB LEU A 679 49.132 1.769 -4.250 1.00 0.00 C ATOM 384 CG LEU A 679 48.463 1.565 -5.609 1.00 0.00 C ATOM 385 CD1 LEU A 679 47.465 2.689 -5.859 1.00 0.00 C ATOM 386 CD2 LEU A 679 49.524 1.559 -6.710 1.00 0.00 C ATOM 0 H LEU A 679 47.099 1.481 -3.058 1.00 0.00 H new ATOM 0 HA LEU A 679 49.139 -0.394 -4.014 1.00 0.00 H new ATOM 0 HB2 LEU A 679 48.688 2.621 -3.734 1.00 0.00 H new ATOM 0 HB3 LEU A 679 50.191 1.991 -4.379 1.00 0.00 H new ATOM 0 HG LEU A 679 47.938 0.610 -5.615 1.00 0.00 H new ATOM 0 HD11 LEU A 679 46.988 2.543 -6.828 1.00 0.00 H new ATOM 0 HD12 LEU A 679 46.706 2.683 -5.077 1.00 0.00 H new ATOM 0 HD13 LEU A 679 47.986 3.646 -5.851 1.00 0.00 H new ATOM 0 HD21 LEU A 679 49.044 1.413 -7.677 1.00 0.00 H new ATOM 0 HD22 LEU A 679 50.055 2.511 -6.708 1.00 0.00 H new ATOM 0 HD23 LEU A 679 50.230 0.749 -6.530 1.00 0.00 H new ATOM 398 N TRP A 680 49.607 1.033 -1.147 1.00 0.00 N ATOM 399 CA TRP A 680 50.545 1.017 0.014 1.00 0.00 C ATOM 400 C TRP A 680 50.809 -0.419 0.472 1.00 0.00 C ATOM 401 O TRP A 680 51.803 -0.695 1.115 1.00 0.00 O ATOM 402 CB TRP A 680 49.861 1.842 1.114 1.00 0.00 C ATOM 403 CG TRP A 680 48.799 1.030 1.785 1.00 0.00 C ATOM 404 CD1 TRP A 680 47.864 0.305 1.143 1.00 0.00 C ATOM 405 CD2 TRP A 680 48.553 0.846 3.211 1.00 0.00 C ATOM 406 NE1 TRP A 680 47.052 -0.313 2.077 1.00 0.00 N ATOM 407 CE2 TRP A 680 47.437 -0.010 3.367 1.00 0.00 C ATOM 408 CE3 TRP A 680 49.181 1.335 4.370 1.00 0.00 C ATOM 409 CZ2 TRP A 680 46.963 -0.370 4.629 1.00 0.00 C ATOM 410 CZ3 TRP A 680 48.705 0.975 5.642 1.00 0.00 C ATOM 411 CH2 TRP A 680 47.599 0.124 5.771 1.00 0.00 C ATOM 0 H TRP A 680 48.719 1.507 -0.983 1.00 0.00 H new ATOM 0 HA TRP A 680 51.517 1.438 -0.242 1.00 0.00 H new ATOM 0 HB2 TRP A 680 50.599 2.166 1.848 1.00 0.00 H new ATOM 0 HB3 TRP A 680 49.423 2.743 0.684 1.00 0.00 H new ATOM 0 HD1 TRP A 680 47.764 0.220 0.071 1.00 0.00 H new ATOM 0 HE1 TRP A 680 46.266 -0.918 1.841 1.00 0.00 H new ATOM 0 HE3 TRP A 680 50.034 1.991 4.282 1.00 0.00 H new ATOM 0 HZ2 TRP A 680 46.110 -1.026 4.723 1.00 0.00 H new ATOM 0 HZ3 TRP A 680 49.195 1.356 6.526 1.00 0.00 H new ATOM 0 HH2 TRP A 680 47.239 -0.150 6.752 1.00 0.00 H new ATOM 422 N TYR A 681 49.946 -1.345 0.137 1.00 0.00 N ATOM 423 CA TYR A 681 50.190 -2.756 0.554 1.00 0.00 C ATOM 424 C TYR A 681 51.549 -3.203 0.006 1.00 0.00 C ATOM 425 O TYR A 681 52.179 -4.096 0.538 1.00 0.00 O ATOM 426 CB TYR A 681 49.050 -3.567 -0.066 1.00 0.00 C ATOM 427 CG TYR A 681 49.212 -5.025 0.293 1.00 0.00 C ATOM 428 CD1 TYR A 681 50.151 -5.813 -0.384 1.00 0.00 C ATOM 429 CD2 TYR A 681 48.424 -5.590 1.303 1.00 0.00 C ATOM 430 CE1 TYR A 681 50.302 -7.164 -0.053 1.00 0.00 C ATOM 431 CE2 TYR A 681 48.575 -6.942 1.635 1.00 0.00 C ATOM 432 CZ TYR A 681 49.513 -7.729 0.958 1.00 0.00 C ATOM 433 OH TYR A 681 49.661 -9.061 1.285 1.00 0.00 O ATOM 0 H TYR A 681 49.094 -1.187 -0.401 1.00 0.00 H new ATOM 0 HA TYR A 681 50.212 -2.885 1.636 1.00 0.00 H new ATOM 0 HB2 TYR A 681 48.090 -3.198 0.294 1.00 0.00 H new ATOM 0 HB3 TYR A 681 49.052 -3.446 -1.149 1.00 0.00 H new ATOM 0 HD1 TYR A 681 50.759 -5.377 -1.163 1.00 0.00 H new ATOM 0 HD2 TYR A 681 47.700 -4.983 1.826 1.00 0.00 H new ATOM 0 HE1 TYR A 681 51.026 -7.771 -0.576 1.00 0.00 H new ATOM 0 HE2 TYR A 681 47.967 -7.378 2.414 1.00 0.00 H new ATOM 0 HH TYR A 681 49.039 -9.292 2.006 1.00 0.00 H new ATOM 443 N ILE A 682 52.008 -2.576 -1.047 1.00 0.00 N ATOM 444 CA ILE A 682 53.328 -2.951 -1.617 1.00 0.00 C ATOM 445 C ILE A 682 54.371 -1.910 -1.216 1.00 0.00 C ATOM 446 O ILE A 682 54.561 -0.912 -1.884 1.00 0.00 O ATOM 447 CB ILE A 682 53.156 -2.959 -3.134 1.00 0.00 C ATOM 448 CG1 ILE A 682 51.694 -3.248 -3.513 1.00 0.00 C ATOM 449 CG2 ILE A 682 54.060 -4.039 -3.720 1.00 0.00 C ATOM 450 CD1 ILE A 682 51.570 -3.404 -5.032 1.00 0.00 C ATOM 0 H ILE A 682 51.523 -1.822 -1.533 1.00 0.00 H new ATOM 0 HA ILE A 682 53.661 -3.923 -1.253 1.00 0.00 H new ATOM 0 HB ILE A 682 53.426 -1.981 -3.533 1.00 0.00 H new ATOM 0 HG12 ILE A 682 51.353 -4.157 -3.016 1.00 0.00 H new ATOM 0 HG13 ILE A 682 51.053 -2.437 -3.168 1.00 0.00 H new ATOM 0 HG21 ILE A 682 53.949 -4.058 -4.804 1.00 0.00 H new ATOM 0 HG22 ILE A 682 55.098 -3.823 -3.465 1.00 0.00 H new ATOM 0 HG23 ILE A 682 53.781 -5.009 -3.310 1.00 0.00 H new ATOM 0 HD11 ILE A 682 50.532 -3.609 -5.293 1.00 0.00 H new ATOM 0 HD12 ILE A 682 51.892 -2.484 -5.520 1.00 0.00 H new ATOM 0 HD13 ILE A 682 52.198 -4.231 -5.365 1.00 0.00 H new ATOM 462 N LYS A 683 55.041 -2.139 -0.131 1.00 0.00 N ATOM 463 CA LYS A 683 56.079 -1.175 0.336 1.00 0.00 C ATOM 464 C LYS A 683 57.454 -1.572 -0.210 1.00 0.00 C ATOM 465 O LYS A 683 57.493 -2.279 -1.204 1.00 0.00 O ATOM 466 CB LYS A 683 56.056 -1.278 1.863 1.00 0.00 C ATOM 467 CG LYS A 683 56.081 0.125 2.472 1.00 0.00 C ATOM 468 CD LYS A 683 56.044 0.020 3.999 1.00 0.00 C ATOM 469 CE LYS A 683 55.240 1.191 4.572 1.00 0.00 C ATOM 470 NZ LYS A 683 56.220 2.306 4.696 1.00 0.00 N ATOM 471 OXT LYS A 683 58.443 -1.163 0.375 1.00 0.00 O ATOM 0 H LYS A 683 54.917 -2.959 0.463 1.00 0.00 H new ATOM 0 HA LYS A 683 55.884 -0.159 -0.007 1.00 0.00 H new ATOM 0 HB2 LYS A 683 55.162 -1.811 2.188 1.00 0.00 H new ATOM 0 HB3 LYS A 683 56.914 -1.852 2.212 1.00 0.00 H new ATOM 0 HG2 LYS A 683 56.979 0.655 2.155 1.00 0.00 H new ATOM 0 HG3 LYS A 683 55.228 0.703 2.116 1.00 0.00 H new ATOM 0 HD2 LYS A 683 55.593 -0.926 4.298 1.00 0.00 H new ATOM 0 HD3 LYS A 683 57.058 0.030 4.400 1.00 0.00 H new ATOM 0 HE2 LYS A 683 54.414 1.462 3.914 1.00 0.00 H new ATOM 0 HE3 LYS A 683 54.807 0.937 5.539 1.00 0.00 H new ATOM 0 HZ1 LYS A 683 55.743 3.146 5.083 1.00 0.00 H new ATOM 0 HZ2 LYS A 683 56.991 2.021 5.333 1.00 0.00 H new ATOM 0 HZ3 LYS A 683 56.611 2.531 3.759 1.00 0.00 H new TER 485 LYS A 683