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= -0.622 X(o=-0.62,f=-0.2) USER MOD Single : A 665 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 668 SER OG : rot 180:sc= 0.0069 USER MOD Single : A 676 THR OG1 : rot -81:sc= 0.17 USER MOD Single : A 677 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 681 TYR OH : rot 180:sc= 0 USER MOD Single : A 683 LYS NZ :NH3+ 137:sc= 0.572 (180deg=0.0703) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 657 18.738 1.687 1.846 1.00 0.00 N ATOM 2 CA GLU A 657 17.722 2.683 1.398 1.00 0.00 C ATOM 3 C GLU A 657 17.846 2.925 -0.109 1.00 0.00 C ATOM 4 O GLU A 657 17.035 2.465 -0.889 1.00 0.00 O ATOM 5 CB GLU A 657 18.048 3.959 2.177 1.00 0.00 C ATOM 6 CG GLU A 657 17.569 3.811 3.623 1.00 0.00 C ATOM 7 CD GLU A 657 18.526 4.555 4.556 1.00 0.00 C ATOM 8 OE1 GLU A 657 19.561 3.995 4.878 1.00 0.00 O ATOM 9 OE2 GLU A 657 18.208 5.670 4.934 1.00 0.00 O ATOM 0 HA GLU A 657 16.702 2.344 1.581 1.00 0.00 H new ATOM 0 HB2 GLU A 657 19.122 4.146 2.156 1.00 0.00 H new ATOM 0 HB3 GLU A 657 17.565 4.817 1.709 1.00 0.00 H new ATOM 0 HG2 GLU A 657 16.560 4.210 3.726 1.00 0.00 H new ATOM 0 HG3 GLU A 657 17.524 2.757 3.896 1.00 0.00 H new ATOM 18 N GLN A 658 18.857 3.643 -0.523 1.00 0.00 N ATOM 19 CA GLN A 658 19.037 3.914 -1.979 1.00 0.00 C ATOM 20 C GLN A 658 20.226 3.115 -2.520 1.00 0.00 C ATOM 21 O GLN A 658 21.223 2.940 -1.847 1.00 0.00 O ATOM 22 CB GLN A 658 19.313 5.415 -2.069 1.00 0.00 C ATOM 23 CG GLN A 658 18.090 6.193 -1.578 1.00 0.00 C ATOM 24 CD GLN A 658 18.547 7.443 -0.823 1.00 0.00 C ATOM 25 OE1 GLN A 658 18.290 8.552 -1.248 1.00 0.00 O ATOM 26 NE2 GLN A 658 19.219 7.309 0.288 1.00 0.00 N ATOM 0 H GLN A 658 19.566 4.053 0.085 1.00 0.00 H new ATOM 0 HA GLN A 658 18.166 3.624 -2.566 1.00 0.00 H new ATOM 0 HB2 GLN A 658 20.185 5.671 -1.467 1.00 0.00 H new ATOM 0 HB3 GLN A 658 19.543 5.691 -3.098 1.00 0.00 H new ATOM 0 HG2 GLN A 658 17.462 6.475 -2.423 1.00 0.00 H new ATOM 0 HG3 GLN A 658 17.483 5.564 -0.927 1.00 0.00 H new ATOM 0 HE21 GLN A 658 19.435 6.378 0.645 1.00 0.00 H new ATOM 0 HE22 GLN A 658 19.529 8.135 0.800 1.00 0.00 H new ATOM 35 N GLU A 659 20.129 2.630 -3.729 1.00 0.00 N ATOM 36 CA GLU A 659 21.255 1.844 -4.310 1.00 0.00 C ATOM 37 C GLU A 659 22.133 2.746 -5.192 1.00 0.00 C ATOM 38 O GLU A 659 22.330 3.908 -4.894 1.00 0.00 O ATOM 39 CB GLU A 659 20.586 0.730 -5.124 1.00 0.00 C ATOM 40 CG GLU A 659 19.719 1.338 -6.230 1.00 0.00 C ATOM 41 CD GLU A 659 20.129 0.755 -7.584 1.00 0.00 C ATOM 42 OE1 GLU A 659 21.150 1.177 -8.104 1.00 0.00 O ATOM 43 OE2 GLU A 659 19.417 -0.105 -8.077 1.00 0.00 O ATOM 0 H GLU A 659 19.319 2.744 -4.339 1.00 0.00 H new ATOM 0 HA GLU A 659 21.916 1.431 -3.548 1.00 0.00 H new ATOM 0 HB2 GLU A 659 21.345 0.081 -5.561 1.00 0.00 H new ATOM 0 HB3 GLU A 659 19.974 0.109 -4.471 1.00 0.00 H new ATOM 0 HG2 GLU A 659 18.667 1.130 -6.037 1.00 0.00 H new ATOM 0 HG3 GLU A 659 19.833 2.422 -6.240 1.00 0.00 H new ATOM 50 N LEU A 660 22.676 2.223 -6.263 1.00 0.00 N ATOM 51 CA LEU A 660 23.555 3.053 -7.140 1.00 0.00 C ATOM 52 C LEU A 660 22.759 3.708 -8.273 1.00 0.00 C ATOM 53 O LEU A 660 23.322 4.170 -9.247 1.00 0.00 O ATOM 54 CB LEU A 660 24.588 2.078 -7.703 1.00 0.00 C ATOM 55 CG LEU A 660 25.767 1.969 -6.736 1.00 0.00 C ATOM 56 CD1 LEU A 660 26.712 0.860 -7.201 1.00 0.00 C ATOM 57 CD2 LEU A 660 26.522 3.299 -6.701 1.00 0.00 C ATOM 0 H LEU A 660 22.548 1.258 -6.567 1.00 0.00 H new ATOM 0 HA LEU A 660 24.016 3.870 -6.585 1.00 0.00 H new ATOM 0 HB2 LEU A 660 24.135 1.098 -7.853 1.00 0.00 H new ATOM 0 HB3 LEU A 660 24.934 2.421 -8.678 1.00 0.00 H new ATOM 0 HG LEU A 660 25.396 1.734 -5.739 1.00 0.00 H new ATOM 0 HD11 LEU A 660 27.552 0.784 -6.510 1.00 0.00 H new ATOM 0 HD12 LEU A 660 26.176 -0.089 -7.226 1.00 0.00 H new ATOM 0 HD13 LEU A 660 27.083 1.093 -8.199 1.00 0.00 H new ATOM 0 HD21 LEU A 660 27.363 3.222 -6.012 1.00 0.00 H new ATOM 0 HD22 LEU A 660 26.891 3.534 -7.699 1.00 0.00 H new ATOM 0 HD23 LEU A 660 25.850 4.090 -6.367 1.00 0.00 H new ATOM 69 N LEU A 661 21.463 3.751 -8.162 1.00 0.00 N ATOM 70 CA LEU A 661 20.644 4.377 -9.243 1.00 0.00 C ATOM 71 C LEU A 661 20.520 5.890 -9.040 1.00 0.00 C ATOM 72 O LEU A 661 19.786 6.563 -9.737 1.00 0.00 O ATOM 73 CB LEU A 661 19.287 3.698 -9.154 1.00 0.00 C ATOM 74 CG LEU A 661 18.549 4.207 -7.930 1.00 0.00 C ATOM 75 CD1 LEU A 661 17.721 5.434 -8.318 1.00 0.00 C ATOM 76 CD2 LEU A 661 17.634 3.104 -7.401 1.00 0.00 C ATOM 0 H LEU A 661 20.933 3.382 -7.373 1.00 0.00 H new ATOM 0 HA LEU A 661 21.100 4.246 -10.224 1.00 0.00 H new ATOM 0 HB2 LEU A 661 18.706 3.902 -10.054 1.00 0.00 H new ATOM 0 HB3 LEU A 661 19.412 2.617 -9.094 1.00 0.00 H new ATOM 0 HG LEU A 661 19.261 4.485 -7.153 1.00 0.00 H new ATOM 0 HD11 LEU A 661 17.188 5.805 -7.443 1.00 0.00 H new ATOM 0 HD12 LEU A 661 18.382 6.213 -8.698 1.00 0.00 H new ATOM 0 HD13 LEU A 661 17.003 5.159 -9.090 1.00 0.00 H new ATOM 0 HD21 LEU A 661 17.101 3.464 -6.521 1.00 0.00 H new ATOM 0 HD22 LEU A 661 16.915 2.826 -8.172 1.00 0.00 H new ATOM 0 HD23 LEU A 661 18.232 2.233 -7.132 1.00 0.00 H new ATOM 88 N GLU A 662 21.233 6.422 -8.094 1.00 0.00 N ATOM 89 CA GLU A 662 21.167 7.890 -7.836 1.00 0.00 C ATOM 90 C GLU A 662 22.415 8.585 -8.391 1.00 0.00 C ATOM 91 O GLU A 662 23.455 7.978 -8.552 1.00 0.00 O ATOM 92 CB GLU A 662 21.111 8.023 -6.313 1.00 0.00 C ATOM 93 CG GLU A 662 19.667 7.843 -5.838 1.00 0.00 C ATOM 94 CD GLU A 662 19.378 8.819 -4.695 1.00 0.00 C ATOM 95 OE1 GLU A 662 19.865 9.936 -4.759 1.00 0.00 O ATOM 96 OE2 GLU A 662 18.676 8.432 -3.776 1.00 0.00 O ATOM 0 H GLU A 662 21.864 5.904 -7.482 1.00 0.00 H new ATOM 0 HA GLU A 662 20.307 8.354 -8.318 1.00 0.00 H new ATOM 0 HB2 GLU A 662 21.754 7.276 -5.848 1.00 0.00 H new ATOM 0 HB3 GLU A 662 21.486 9.000 -6.008 1.00 0.00 H new ATOM 0 HG2 GLU A 662 18.977 8.019 -6.663 1.00 0.00 H new ATOM 0 HG3 GLU A 662 19.509 6.818 -5.503 1.00 0.00 H new ATOM 103 N LEU A 663 22.316 9.855 -8.688 1.00 0.00 N ATOM 104 CA LEU A 663 23.493 10.593 -9.236 1.00 0.00 C ATOM 105 C LEU A 663 24.653 10.562 -8.243 1.00 0.00 C ATOM 106 O LEU A 663 25.672 9.942 -8.478 1.00 0.00 O ATOM 107 CB LEU A 663 23.002 12.025 -9.443 1.00 0.00 C ATOM 108 CG LEU A 663 22.245 12.116 -10.770 1.00 0.00 C ATOM 109 CD1 LEU A 663 21.056 13.062 -10.615 1.00 0.00 C ATOM 110 CD2 LEU A 663 23.182 12.647 -11.856 1.00 0.00 C ATOM 0 H LEU A 663 21.470 10.413 -8.575 1.00 0.00 H new ATOM 0 HA LEU A 663 23.860 10.149 -10.161 1.00 0.00 H new ATOM 0 HB2 LEU A 663 22.352 12.321 -8.620 1.00 0.00 H new ATOM 0 HB3 LEU A 663 23.847 12.714 -9.445 1.00 0.00 H new ATOM 0 HG LEU A 663 21.886 11.126 -11.052 1.00 0.00 H new ATOM 0 HD11 LEU A 663 20.517 13.127 -11.560 1.00 0.00 H new ATOM 0 HD12 LEU A 663 20.388 12.683 -9.841 1.00 0.00 H new ATOM 0 HD13 LEU A 663 21.413 14.052 -10.333 1.00 0.00 H new ATOM 0 HD21 LEU A 663 22.643 12.712 -12.801 1.00 0.00 H new ATOM 0 HD22 LEU A 663 23.541 13.637 -11.574 1.00 0.00 H new ATOM 0 HD23 LEU A 663 24.030 11.971 -11.967 1.00 0.00 H new ATOM 122 N ASP A 664 24.501 11.231 -7.135 1.00 0.00 N ATOM 123 CA ASP A 664 25.585 11.256 -6.106 1.00 0.00 C ATOM 124 C ASP A 664 26.058 9.833 -5.795 1.00 0.00 C ATOM 125 O ASP A 664 27.218 9.604 -5.511 1.00 0.00 O ATOM 126 CB ASP A 664 24.947 11.894 -4.868 1.00 0.00 C ATOM 127 CG ASP A 664 23.730 11.073 -4.433 1.00 0.00 C ATOM 128 OD1 ASP A 664 22.767 11.036 -5.181 1.00 0.00 O ATOM 129 OD2 ASP A 664 23.783 10.496 -3.359 1.00 0.00 O ATOM 0 H ASP A 664 23.667 11.767 -6.894 1.00 0.00 H new ATOM 0 HA ASP A 664 26.459 11.812 -6.445 1.00 0.00 H new ATOM 0 HB2 ASP A 664 25.674 11.943 -4.057 1.00 0.00 H new ATOM 0 HB3 ASP A 664 24.647 12.918 -5.089 1.00 0.00 H new ATOM 134 N LYS A 665 25.171 8.874 -5.853 1.00 0.00 N ATOM 135 CA LYS A 665 25.577 7.467 -5.569 1.00 0.00 C ATOM 136 C LYS A 665 26.667 7.036 -6.549 1.00 0.00 C ATOM 137 O LYS A 665 27.577 6.308 -6.202 1.00 0.00 O ATOM 138 CB LYS A 665 24.315 6.636 -5.761 1.00 0.00 C ATOM 139 CG LYS A 665 23.688 6.372 -4.394 1.00 0.00 C ATOM 140 CD LYS A 665 24.420 5.216 -3.704 1.00 0.00 C ATOM 141 CE LYS A 665 25.357 5.769 -2.626 1.00 0.00 C ATOM 142 NZ LYS A 665 24.708 5.416 -1.332 1.00 0.00 N ATOM 0 H LYS A 665 24.186 9.004 -6.084 1.00 0.00 H new ATOM 0 HA LYS A 665 25.983 7.346 -4.565 1.00 0.00 H new ATOM 0 HB2 LYS A 665 23.610 7.163 -6.404 1.00 0.00 H new ATOM 0 HB3 LYS A 665 24.555 5.694 -6.255 1.00 0.00 H new ATOM 0 HG2 LYS A 665 23.744 7.270 -3.778 1.00 0.00 H new ATOM 0 HG3 LYS A 665 22.632 6.129 -4.509 1.00 0.00 H new ATOM 0 HD2 LYS A 665 23.699 4.532 -3.257 1.00 0.00 H new ATOM 0 HD3 LYS A 665 24.990 4.645 -4.437 1.00 0.00 H new ATOM 0 HE2 LYS A 665 26.351 5.327 -2.702 1.00 0.00 H new ATOM 0 HE3 LYS A 665 25.479 6.848 -2.725 1.00 0.00 H new ATOM 0 HZ1 LYS A 665 25.292 5.763 -0.545 1.00 0.00 H new ATOM 0 HZ2 LYS A 665 23.767 5.856 -1.284 1.00 0.00 H new ATOM 0 HZ3 LYS A 665 24.611 4.383 -1.263 1.00 0.00 H new ATOM 156 N TRP A 666 26.590 7.492 -7.771 1.00 0.00 N ATOM 157 CA TRP A 666 27.625 7.128 -8.779 1.00 0.00 C ATOM 158 C TRP A 666 28.818 8.080 -8.669 1.00 0.00 C ATOM 159 O TRP A 666 29.891 7.806 -9.167 1.00 0.00 O ATOM 160 CB TRP A 666 26.934 7.302 -10.132 1.00 0.00 C ATOM 161 CG TRP A 666 26.424 5.982 -10.609 1.00 0.00 C ATOM 162 CD1 TRP A 666 25.120 5.629 -10.685 1.00 0.00 C ATOM 163 CD2 TRP A 666 27.186 4.838 -11.079 1.00 0.00 C ATOM 164 NE1 TRP A 666 25.035 4.335 -11.170 1.00 0.00 N ATOM 165 CE2 TRP A 666 26.285 3.806 -11.428 1.00 0.00 C ATOM 166 CE3 TRP A 666 28.561 4.601 -11.232 1.00 0.00 C ATOM 167 CZ2 TRP A 666 26.735 2.577 -11.914 1.00 0.00 C ATOM 168 CZ3 TRP A 666 29.020 3.367 -11.720 1.00 0.00 C ATOM 169 CH2 TRP A 666 28.109 2.356 -12.061 1.00 0.00 C ATOM 0 H TRP A 666 25.850 8.104 -8.115 1.00 0.00 H new ATOM 0 HA TRP A 666 28.004 6.116 -8.638 1.00 0.00 H new ATOM 0 HB2 TRP A 666 26.110 8.010 -10.042 1.00 0.00 H new ATOM 0 HB3 TRP A 666 27.633 7.717 -10.858 1.00 0.00 H new ATOM 0 HD1 TRP A 666 24.283 6.254 -10.412 1.00 0.00 H new ATOM 0 HE1 TRP A 666 24.159 3.835 -11.318 1.00 0.00 H new ATOM 0 HE3 TRP A 666 29.271 5.373 -10.973 1.00 0.00 H new ATOM 0 HZ2 TRP A 666 26.028 1.803 -12.174 1.00 0.00 H new ATOM 0 HZ3 TRP A 666 30.080 3.195 -11.833 1.00 0.00 H new ATOM 0 HH2 TRP A 666 28.467 1.409 -12.436 1.00 0.00 H new ATOM 180 N ALA A 667 28.625 9.214 -8.048 1.00 0.00 N ATOM 181 CA ALA A 667 29.743 10.196 -7.941 1.00 0.00 C ATOM 182 C ALA A 667 30.873 9.652 -7.066 1.00 0.00 C ATOM 183 O ALA A 667 32.037 9.886 -7.328 1.00 0.00 O ATOM 184 CB ALA A 667 29.120 11.437 -7.312 1.00 0.00 C ATOM 0 H ALA A 667 27.748 9.501 -7.613 1.00 0.00 H new ATOM 0 HA ALA A 667 30.189 10.409 -8.913 1.00 0.00 H new ATOM 0 HB1 ALA A 667 29.881 12.209 -7.199 1.00 0.00 H new ATOM 0 HB2 ALA A 667 28.320 11.807 -7.953 1.00 0.00 H new ATOM 0 HB3 ALA A 667 28.713 11.183 -6.333 1.00 0.00 H new ATOM 190 N SER A 668 30.545 8.937 -6.024 1.00 0.00 N ATOM 191 CA SER A 668 31.610 8.392 -5.136 1.00 0.00 C ATOM 192 C SER A 668 32.462 7.381 -5.900 1.00 0.00 C ATOM 193 O SER A 668 33.578 7.088 -5.518 1.00 0.00 O ATOM 194 CB SER A 668 30.875 7.725 -3.975 1.00 0.00 C ATOM 195 OG SER A 668 29.943 6.782 -4.489 1.00 0.00 O ATOM 0 H SER A 668 29.589 8.708 -5.750 1.00 0.00 H new ATOM 0 HA SER A 668 32.286 9.169 -4.780 1.00 0.00 H new ATOM 0 HB2 SER A 668 31.587 7.228 -3.316 1.00 0.00 H new ATOM 0 HB3 SER A 668 30.358 8.476 -3.377 1.00 0.00 H new ATOM 0 HG SER A 668 29.471 6.351 -3.746 1.00 0.00 H new ATOM 201 N LEU A 669 31.960 6.856 -6.986 1.00 0.00 N ATOM 202 CA LEU A 669 32.756 5.880 -7.773 1.00 0.00 C ATOM 203 C LEU A 669 33.837 6.614 -8.565 1.00 0.00 C ATOM 204 O LEU A 669 34.978 6.197 -8.617 1.00 0.00 O ATOM 205 CB LEU A 669 31.744 5.227 -8.705 1.00 0.00 C ATOM 206 CG LEU A 669 31.068 4.070 -7.970 1.00 0.00 C ATOM 207 CD1 LEU A 669 29.641 4.468 -7.599 1.00 0.00 C ATOM 208 CD2 LEU A 669 31.040 2.834 -8.871 1.00 0.00 C ATOM 0 H LEU A 669 31.033 7.063 -7.359 1.00 0.00 H new ATOM 0 HA LEU A 669 33.267 5.145 -7.151 1.00 0.00 H new ATOM 0 HB2 LEU A 669 31.000 5.957 -9.024 1.00 0.00 H new ATOM 0 HB3 LEU A 669 32.240 4.863 -9.605 1.00 0.00 H new ATOM 0 HG LEU A 669 31.628 3.840 -7.063 1.00 0.00 H new ATOM 0 HD11 LEU A 669 29.158 3.643 -7.075 1.00 0.00 H new ATOM 0 HD12 LEU A 669 29.664 5.345 -6.952 1.00 0.00 H new ATOM 0 HD13 LEU A 669 29.081 4.700 -8.505 1.00 0.00 H new ATOM 0 HD21 LEU A 669 30.557 2.011 -8.344 1.00 0.00 H new ATOM 0 HD22 LEU A 669 30.483 3.059 -9.780 1.00 0.00 H new ATOM 0 HD23 LEU A 669 32.060 2.550 -9.131 1.00 0.00 H new ATOM 220 N TRP A 670 33.490 7.729 -9.161 1.00 0.00 N ATOM 221 CA TRP A 670 34.503 8.517 -9.918 1.00 0.00 C ATOM 222 C TRP A 670 35.626 8.903 -8.957 1.00 0.00 C ATOM 223 O TRP A 670 36.784 8.947 -9.322 1.00 0.00 O ATOM 224 CB TRP A 670 33.759 9.756 -10.419 1.00 0.00 C ATOM 225 CG TRP A 670 34.411 10.261 -11.666 1.00 0.00 C ATOM 226 CD1 TRP A 670 33.886 10.167 -12.909 1.00 0.00 C ATOM 227 CD2 TRP A 670 35.693 10.936 -11.814 1.00 0.00 C ATOM 228 NE1 TRP A 670 34.765 10.740 -13.810 1.00 0.00 N ATOM 229 CE2 TRP A 670 35.894 11.228 -13.183 1.00 0.00 C ATOM 230 CE3 TRP A 670 36.694 11.319 -10.902 1.00 0.00 C ATOM 231 CZ2 TRP A 670 37.046 11.878 -13.632 1.00 0.00 C ATOM 232 CZ3 TRP A 670 37.854 11.973 -11.349 1.00 0.00 C ATOM 233 CH2 TRP A 670 38.029 12.251 -12.712 1.00 0.00 C ATOM 0 H TRP A 670 32.550 8.124 -9.154 1.00 0.00 H new ATOM 0 HA TRP A 670 34.946 7.969 -10.750 1.00 0.00 H new ATOM 0 HB2 TRP A 670 32.715 9.511 -10.616 1.00 0.00 H new ATOM 0 HB3 TRP A 670 33.766 10.531 -9.653 1.00 0.00 H new ATOM 0 HD1 TRP A 670 32.936 9.718 -13.157 1.00 0.00 H new ATOM 0 HE1 TRP A 670 34.599 10.795 -14.815 1.00 0.00 H new ATOM 0 HE3 TRP A 670 36.569 11.108 -9.850 1.00 0.00 H new ATOM 0 HZ2 TRP A 670 37.176 12.091 -14.683 1.00 0.00 H new ATOM 0 HZ3 TRP A 670 38.615 12.263 -10.639 1.00 0.00 H new ATOM 0 HH2 TRP A 670 38.923 12.753 -13.051 1.00 0.00 H new ATOM 244 N ALA A 671 35.287 9.163 -7.719 1.00 0.00 N ATOM 245 CA ALA A 671 36.327 9.526 -6.716 1.00 0.00 C ATOM 246 C ALA A 671 37.138 8.281 -6.365 1.00 0.00 C ATOM 247 O ALA A 671 38.284 8.355 -5.971 1.00 0.00 O ATOM 248 CB ALA A 671 35.554 10.030 -5.497 1.00 0.00 C ATOM 0 H ALA A 671 34.332 9.139 -7.362 1.00 0.00 H new ATOM 0 HA ALA A 671 37.023 10.281 -7.082 1.00 0.00 H new ATOM 0 HB1 ALA A 671 36.256 10.317 -4.714 1.00 0.00 H new ATOM 0 HB2 ALA A 671 34.953 10.894 -5.779 1.00 0.00 H new ATOM 0 HB3 ALA A 671 34.902 9.239 -5.127 1.00 0.00 H new ATOM 254 N TRP A 672 36.513 7.135 -6.463 1.00 0.00 N ATOM 255 CA TRP A 672 37.187 5.858 -6.090 1.00 0.00 C ATOM 256 C TRP A 672 38.453 5.621 -6.920 1.00 0.00 C ATOM 257 O TRP A 672 39.505 5.338 -6.383 1.00 0.00 O ATOM 258 CB TRP A 672 36.135 4.772 -6.352 1.00 0.00 C ATOM 259 CG TRP A 672 35.770 4.113 -5.061 1.00 0.00 C ATOM 260 CD1 TRP A 672 34.766 4.492 -4.236 1.00 0.00 C ATOM 261 CD2 TRP A 672 36.396 2.967 -4.440 1.00 0.00 C ATOM 262 NE1 TRP A 672 34.744 3.643 -3.142 1.00 0.00 N ATOM 263 CE2 TRP A 672 35.735 2.685 -3.223 1.00 0.00 C ATOM 264 CE3 TRP A 672 37.468 2.158 -4.819 1.00 0.00 C ATOM 265 CZ2 TRP A 672 36.132 1.626 -2.407 1.00 0.00 C ATOM 266 CZ3 TRP A 672 37.877 1.090 -4.004 1.00 0.00 C ATOM 267 CH2 TRP A 672 37.210 0.824 -2.798 1.00 0.00 C ATOM 0 H TRP A 672 35.552 7.031 -6.790 1.00 0.00 H new ATOM 0 HA TRP A 672 37.522 5.865 -5.053 1.00 0.00 H new ATOM 0 HB2 TRP A 672 35.250 5.211 -6.812 1.00 0.00 H new ATOM 0 HB3 TRP A 672 36.525 4.034 -7.052 1.00 0.00 H new ATOM 0 HD1 TRP A 672 34.093 5.320 -4.403 1.00 0.00 H new ATOM 0 HE1 TRP A 672 34.079 3.716 -2.372 1.00 0.00 H new ATOM 0 HE3 TRP A 672 37.987 2.355 -5.746 1.00 0.00 H new ATOM 0 HZ2 TRP A 672 35.612 1.427 -1.482 1.00 0.00 H new ATOM 0 HZ3 TRP A 672 38.708 0.471 -4.307 1.00 0.00 H new ATOM 0 HH2 TRP A 672 37.528 0.002 -2.173 1.00 0.00 H new ATOM 278 N PHE A 673 38.366 5.702 -8.220 1.00 0.00 N ATOM 279 CA PHE A 673 39.574 5.451 -9.064 1.00 0.00 C ATOM 280 C PHE A 673 40.787 6.242 -8.547 1.00 0.00 C ATOM 281 O PHE A 673 41.873 5.711 -8.424 1.00 0.00 O ATOM 282 CB PHE A 673 39.184 5.922 -10.468 1.00 0.00 C ATOM 283 CG PHE A 673 38.841 4.726 -11.326 1.00 0.00 C ATOM 284 CD1 PHE A 673 39.817 3.763 -11.607 1.00 0.00 C ATOM 285 CD2 PHE A 673 37.547 4.582 -11.839 1.00 0.00 C ATOM 286 CE1 PHE A 673 39.500 2.656 -12.402 1.00 0.00 C ATOM 287 CE2 PHE A 673 37.229 3.475 -12.635 1.00 0.00 C ATOM 288 CZ PHE A 673 38.205 2.511 -12.916 1.00 0.00 C ATOM 0 H PHE A 673 37.515 5.930 -8.734 1.00 0.00 H new ATOM 0 HA PHE A 673 39.865 4.401 -9.047 1.00 0.00 H new ATOM 0 HB2 PHE A 673 38.331 6.599 -10.412 1.00 0.00 H new ATOM 0 HB3 PHE A 673 40.005 6.481 -10.917 1.00 0.00 H new ATOM 0 HD1 PHE A 673 40.815 3.874 -11.210 1.00 0.00 H new ATOM 0 HD2 PHE A 673 36.794 5.325 -11.621 1.00 0.00 H new ATOM 0 HE1 PHE A 673 40.254 1.914 -12.619 1.00 0.00 H new ATOM 0 HE2 PHE A 673 36.231 3.365 -13.032 1.00 0.00 H new ATOM 0 HZ PHE A 673 37.959 1.656 -13.529 1.00 0.00 H new ATOM 298 N ALA A 674 40.619 7.510 -8.265 1.00 0.00 N ATOM 299 CA ALA A 674 41.780 8.325 -7.781 1.00 0.00 C ATOM 300 C ALA A 674 42.176 7.975 -6.333 1.00 0.00 C ATOM 301 O ALA A 674 42.980 8.657 -5.729 1.00 0.00 O ATOM 302 CB ALA A 674 41.294 9.772 -7.856 1.00 0.00 C ATOM 0 H ALA A 674 39.736 8.015 -8.347 1.00 0.00 H new ATOM 0 HA ALA A 674 42.668 8.138 -8.384 1.00 0.00 H new ATOM 0 HB1 ALA A 674 42.086 10.440 -7.518 1.00 0.00 H new ATOM 0 HB2 ALA A 674 41.030 10.014 -8.885 1.00 0.00 H new ATOM 0 HB3 ALA A 674 40.419 9.895 -7.218 1.00 0.00 H new ATOM 308 N ILE A 675 41.647 6.913 -5.780 1.00 0.00 N ATOM 309 CA ILE A 675 42.025 6.521 -4.392 1.00 0.00 C ATOM 310 C ILE A 675 43.243 5.602 -4.428 1.00 0.00 C ATOM 311 O ILE A 675 43.173 4.446 -4.067 1.00 0.00 O ATOM 312 CB ILE A 675 40.824 5.769 -3.862 1.00 0.00 C ATOM 313 CG1 ILE A 675 39.599 6.689 -3.886 1.00 0.00 C ATOM 314 CG2 ILE A 675 41.100 5.298 -2.433 1.00 0.00 C ATOM 315 CD1 ILE A 675 38.531 6.183 -2.908 1.00 0.00 C ATOM 0 H ILE A 675 40.968 6.300 -6.232 1.00 0.00 H new ATOM 0 HA ILE A 675 42.281 7.380 -3.772 1.00 0.00 H new ATOM 0 HB ILE A 675 40.631 4.898 -4.489 1.00 0.00 H new ATOM 0 HG12 ILE A 675 39.893 7.704 -3.620 1.00 0.00 H new ATOM 0 HG13 ILE A 675 39.187 6.731 -4.894 1.00 0.00 H new ATOM 0 HG21 ILE A 675 40.233 4.757 -2.054 1.00 0.00 H new ATOM 0 HG22 ILE A 675 41.969 4.640 -2.428 1.00 0.00 H new ATOM 0 HG23 ILE A 675 41.295 6.161 -1.797 1.00 0.00 H new ATOM 0 HD11 ILE A 675 37.667 6.847 -2.937 1.00 0.00 H new ATOM 0 HD12 ILE A 675 38.224 5.177 -3.193 1.00 0.00 H new ATOM 0 HD13 ILE A 675 38.941 6.165 -1.898 1.00 0.00 H new ATOM 327 N THR A 676 44.349 6.106 -4.864 1.00 0.00 N ATOM 328 CA THR A 676 45.583 5.267 -4.932 1.00 0.00 C ATOM 329 C THR A 676 46.117 4.959 -3.528 1.00 0.00 C ATOM 330 O THR A 676 47.310 4.856 -3.320 1.00 0.00 O ATOM 331 CB THR A 676 46.599 6.095 -5.722 1.00 0.00 C ATOM 332 OG1 THR A 676 46.080 7.397 -5.965 1.00 0.00 O ATOM 333 CG2 THR A 676 46.882 5.401 -7.052 1.00 0.00 C ATOM 0 H THR A 676 44.463 7.069 -5.181 1.00 0.00 H new ATOM 0 HA THR A 676 45.385 4.306 -5.406 1.00 0.00 H new ATOM 0 HB THR A 676 47.521 6.183 -5.147 1.00 0.00 H new ATOM 0 HG1 THR A 676 45.472 7.369 -6.733 1.00 0.00 H new ATOM 0 HG21 THR A 676 47.605 5.985 -7.621 1.00 0.00 H new ATOM 0 HG22 THR A 676 47.286 4.406 -6.865 1.00 0.00 H new ATOM 0 HG23 THR A 676 45.957 5.315 -7.622 1.00 0.00 H new ATOM 341 N ASN A 677 45.245 4.792 -2.572 1.00 0.00 N ATOM 342 CA ASN A 677 45.697 4.469 -1.193 1.00 0.00 C ATOM 343 C ASN A 677 45.653 2.954 -0.976 1.00 0.00 C ATOM 344 O ASN A 677 46.085 2.453 0.044 1.00 0.00 O ATOM 345 CB ASN A 677 44.701 5.176 -0.272 1.00 0.00 C ATOM 346 CG ASN A 677 44.984 6.679 -0.271 1.00 0.00 C ATOM 347 OD1 ASN A 677 44.435 7.413 -1.067 1.00 0.00 O ATOM 348 ND2 ASN A 677 45.825 7.172 0.597 1.00 0.00 N ATOM 0 H ASN A 677 44.234 4.866 -2.689 1.00 0.00 H new ATOM 0 HA ASN A 677 46.720 4.792 -1.002 1.00 0.00 H new ATOM 0 HB2 ASN A 677 43.682 4.988 -0.608 1.00 0.00 H new ATOM 0 HB3 ASN A 677 44.781 4.780 0.740 1.00 0.00 H new ATOM 0 HD21 ASN A 677 46.020 8.173 0.606 1.00 0.00 H new ATOM 0 HD22 ASN A 677 46.287 6.556 1.266 1.00 0.00 H new ATOM 355 N TRP A 678 45.126 2.217 -1.925 1.00 0.00 N ATOM 356 CA TRP A 678 45.054 0.734 -1.755 1.00 0.00 C ATOM 357 C TRP A 678 46.276 0.048 -2.378 1.00 0.00 C ATOM 358 O TRP A 678 46.499 -1.133 -2.202 1.00 0.00 O ATOM 359 CB TRP A 678 43.769 0.300 -2.468 1.00 0.00 C ATOM 360 CG TRP A 678 43.814 0.679 -3.914 1.00 0.00 C ATOM 361 CD1 TRP A 678 43.170 1.733 -4.464 1.00 0.00 C ATOM 362 CD2 TRP A 678 44.511 0.013 -5.001 1.00 0.00 C ATOM 363 NE1 TRP A 678 43.438 1.761 -5.821 1.00 0.00 N ATOM 364 CE2 TRP A 678 44.260 0.718 -6.200 1.00 0.00 C ATOM 365 CE3 TRP A 678 45.330 -1.123 -5.058 1.00 0.00 C ATOM 366 CZ2 TRP A 678 44.806 0.307 -7.417 1.00 0.00 C ATOM 367 CZ3 TRP A 678 45.883 -1.543 -6.279 1.00 0.00 C ATOM 368 CH2 TRP A 678 45.620 -0.829 -7.457 1.00 0.00 C ATOM 0 H TRP A 678 44.746 2.575 -2.801 1.00 0.00 H new ATOM 0 HA TRP A 678 45.047 0.454 -0.702 1.00 0.00 H new ATOM 0 HB2 TRP A 678 43.641 -0.778 -2.373 1.00 0.00 H new ATOM 0 HB3 TRP A 678 42.907 0.767 -1.991 1.00 0.00 H new ATOM 0 HD1 TRP A 678 42.548 2.437 -3.931 1.00 0.00 H new ATOM 0 HE1 TRP A 678 43.073 2.465 -6.462 1.00 0.00 H new ATOM 0 HE3 TRP A 678 45.538 -1.680 -4.156 1.00 0.00 H new ATOM 0 HZ2 TRP A 678 44.601 0.862 -8.321 1.00 0.00 H new ATOM 0 HZ3 TRP A 678 46.513 -2.419 -6.311 1.00 0.00 H new ATOM 0 HH2 TRP A 678 46.046 -1.156 -8.394 1.00 0.00 H new ATOM 379 N LEU A 679 47.062 0.794 -3.105 1.00 0.00 N ATOM 380 CA LEU A 679 48.271 0.215 -3.751 1.00 0.00 C ATOM 381 C LEU A 679 49.355 -0.087 -2.712 1.00 0.00 C ATOM 382 O LEU A 679 50.150 -0.991 -2.879 1.00 0.00 O ATOM 383 CB LEU A 679 48.731 1.279 -4.727 1.00 0.00 C ATOM 384 CG LEU A 679 47.832 1.227 -5.959 1.00 0.00 C ATOM 385 CD1 LEU A 679 47.202 2.596 -6.193 1.00 0.00 C ATOM 386 CD2 LEU A 679 48.655 0.818 -7.182 1.00 0.00 C ATOM 0 H LEU A 679 46.916 1.788 -3.280 1.00 0.00 H new ATOM 0 HA LEU A 679 48.060 -0.732 -4.247 1.00 0.00 H new ATOM 0 HB2 LEU A 679 48.682 2.264 -4.264 1.00 0.00 H new ATOM 0 HB3 LEU A 679 49.770 1.110 -5.009 1.00 0.00 H new ATOM 0 HG LEU A 679 47.043 0.493 -5.798 1.00 0.00 H new ATOM 0 HD11 LEU A 679 46.561 2.556 -7.073 1.00 0.00 H new ATOM 0 HD12 LEU A 679 46.607 2.876 -5.323 1.00 0.00 H new ATOM 0 HD13 LEU A 679 47.987 3.336 -6.350 1.00 0.00 H new ATOM 0 HD21 LEU A 679 48.009 0.782 -8.060 1.00 0.00 H new ATOM 0 HD22 LEU A 679 49.450 1.546 -7.346 1.00 0.00 H new ATOM 0 HD23 LEU A 679 49.093 -0.166 -7.013 1.00 0.00 H new ATOM 398 N TRP A 680 49.391 0.662 -1.643 1.00 0.00 N ATOM 399 CA TRP A 680 50.423 0.415 -0.594 1.00 0.00 C ATOM 400 C TRP A 680 50.241 -0.975 0.012 1.00 0.00 C ATOM 401 O TRP A 680 51.183 -1.569 0.501 1.00 0.00 O ATOM 402 CB TRP A 680 50.207 1.503 0.458 1.00 0.00 C ATOM 403 CG TRP A 680 51.529 2.023 0.920 1.00 0.00 C ATOM 404 CD1 TRP A 680 52.119 3.150 0.464 1.00 0.00 C ATOM 405 CD2 TRP A 680 52.434 1.460 1.913 1.00 0.00 C ATOM 406 NE1 TRP A 680 53.328 3.317 1.113 1.00 0.00 N ATOM 407 CE2 TRP A 680 53.568 2.299 2.017 1.00 0.00 C ATOM 408 CE3 TRP A 680 52.381 0.313 2.726 1.00 0.00 C ATOM 409 CZ2 TRP A 680 54.612 2.013 2.898 1.00 0.00 C ATOM 410 CZ3 TRP A 680 53.431 0.022 3.613 1.00 0.00 C ATOM 411 CH2 TRP A 680 54.544 0.869 3.698 1.00 0.00 C ATOM 0 H TRP A 680 48.752 1.433 -1.450 1.00 0.00 H new ATOM 0 HA TRP A 680 51.434 0.450 -1.000 1.00 0.00 H new ATOM 0 HB2 TRP A 680 49.612 2.315 0.039 1.00 0.00 H new ATOM 0 HB3 TRP A 680 49.648 1.100 1.303 1.00 0.00 H new ATOM 0 HD1 TRP A 680 51.712 3.812 -0.286 1.00 0.00 H new ATOM 0 HE1 TRP A 680 53.965 4.096 0.945 1.00 0.00 H new ATOM 0 HE3 TRP A 680 51.528 -0.347 2.668 1.00 0.00 H new ATOM 0 HZ2 TRP A 680 55.466 2.671 2.961 1.00 0.00 H new ATOM 0 HZ3 TRP A 680 53.380 -0.860 4.234 1.00 0.00 H new ATOM 0 HH2 TRP A 680 55.348 0.638 4.381 1.00 0.00 H new ATOM 422 N TYR A 681 49.051 -1.514 -0.027 1.00 0.00 N ATOM 423 CA TYR A 681 48.847 -2.878 0.535 1.00 0.00 C ATOM 424 C TYR A 681 49.675 -3.872 -0.277 1.00 0.00 C ATOM 425 O TYR A 681 50.094 -4.899 0.223 1.00 0.00 O ATOM 426 CB TYR A 681 47.351 -3.163 0.392 1.00 0.00 C ATOM 427 CG TYR A 681 46.876 -3.967 1.579 1.00 0.00 C ATOM 428 CD1 TYR A 681 46.746 -3.356 2.833 1.00 0.00 C ATOM 429 CD2 TYR A 681 46.567 -5.325 1.427 1.00 0.00 C ATOM 430 CE1 TYR A 681 46.307 -4.101 3.933 1.00 0.00 C ATOM 431 CE2 TYR A 681 46.128 -6.071 2.528 1.00 0.00 C ATOM 432 CZ TYR A 681 45.998 -5.459 3.781 1.00 0.00 C ATOM 433 OH TYR A 681 45.565 -6.194 4.865 1.00 0.00 O ATOM 0 H TYR A 681 48.220 -1.073 -0.420 1.00 0.00 H new ATOM 0 HA TYR A 681 49.158 -2.960 1.577 1.00 0.00 H new ATOM 0 HB2 TYR A 681 46.796 -2.227 0.328 1.00 0.00 H new ATOM 0 HB3 TYR A 681 47.161 -3.710 -0.531 1.00 0.00 H new ATOM 0 HD1 TYR A 681 46.985 -2.309 2.951 1.00 0.00 H new ATOM 0 HD2 TYR A 681 46.667 -5.797 0.461 1.00 0.00 H new ATOM 0 HE1 TYR A 681 46.206 -3.629 4.899 1.00 0.00 H new ATOM 0 HE2 TYR A 681 45.890 -7.118 2.411 1.00 0.00 H new ATOM 0 HH TYR A 681 45.393 -7.118 4.586 1.00 0.00 H new ATOM 443 N ILE A 682 49.932 -3.569 -1.524 1.00 0.00 N ATOM 444 CA ILE A 682 50.749 -4.492 -2.353 1.00 0.00 C ATOM 445 C ILE A 682 52.174 -3.950 -2.464 1.00 0.00 C ATOM 446 O ILE A 682 52.492 -3.177 -3.346 1.00 0.00 O ATOM 447 CB ILE A 682 50.100 -4.524 -3.734 1.00 0.00 C ATOM 448 CG1 ILE A 682 48.592 -4.234 -3.630 1.00 0.00 C ATOM 449 CG2 ILE A 682 50.316 -5.906 -4.341 1.00 0.00 C ATOM 450 CD1 ILE A 682 47.927 -4.431 -4.996 1.00 0.00 C ATOM 0 H ILE A 682 49.611 -2.725 -1.998 1.00 0.00 H new ATOM 0 HA ILE A 682 50.794 -5.489 -1.915 1.00 0.00 H new ATOM 0 HB ILE A 682 50.553 -3.759 -4.364 1.00 0.00 H new ATOM 0 HG12 ILE A 682 48.135 -4.897 -2.895 1.00 0.00 H new ATOM 0 HG13 ILE A 682 48.432 -3.213 -3.282 1.00 0.00 H new ATOM 0 HG21 ILE A 682 49.858 -5.945 -5.329 1.00 0.00 H new ATOM 0 HG22 ILE A 682 51.385 -6.102 -4.429 1.00 0.00 H new ATOM 0 HG23 ILE A 682 49.860 -6.660 -3.700 1.00 0.00 H new ATOM 0 HD11 ILE A 682 46.860 -4.224 -4.914 1.00 0.00 H new ATOM 0 HD12 ILE A 682 48.374 -3.750 -5.720 1.00 0.00 H new ATOM 0 HD13 ILE A 682 48.073 -5.459 -5.327 1.00 0.00 H new ATOM 462 N LYS A 683 53.023 -4.353 -1.575 1.00 0.00 N ATOM 463 CA LYS A 683 54.437 -3.874 -1.606 1.00 0.00 C ATOM 464 C LYS A 683 55.250 -4.690 -2.614 1.00 0.00 C ATOM 465 O LYS A 683 56.351 -4.272 -2.933 1.00 0.00 O ATOM 466 CB LYS A 683 54.960 -4.098 -0.186 1.00 0.00 C ATOM 467 CG LYS A 683 54.560 -2.915 0.700 1.00 0.00 C ATOM 468 CD LYS A 683 55.701 -2.591 1.666 1.00 0.00 C ATOM 469 CE LYS A 683 56.746 -1.729 0.953 1.00 0.00 C ATOM 470 NZ LYS A 683 56.418 -0.329 1.342 1.00 0.00 N ATOM 471 OXT LYS A 683 54.757 -5.716 -3.050 1.00 0.00 O ATOM 0 H LYS A 683 52.804 -5.000 -0.817 1.00 0.00 H new ATOM 0 HA LYS A 683 54.514 -2.830 -1.909 1.00 0.00 H new ATOM 0 HB2 LYS A 683 54.553 -5.024 0.221 1.00 0.00 H new ATOM 0 HB3 LYS A 683 56.045 -4.205 -0.200 1.00 0.00 H new ATOM 0 HG2 LYS A 683 54.334 -2.045 0.083 1.00 0.00 H new ATOM 0 HG3 LYS A 683 53.655 -3.155 1.257 1.00 0.00 H new ATOM 0 HD2 LYS A 683 55.314 -2.065 2.539 1.00 0.00 H new ATOM 0 HD3 LYS A 683 56.159 -3.512 2.026 1.00 0.00 H new ATOM 0 HE2 LYS A 683 57.757 -1.998 1.261 1.00 0.00 H new ATOM 0 HE3 LYS A 683 56.696 -1.861 -0.128 1.00 0.00 H new ATOM 0 HZ1 LYS A 683 57.295 0.183 1.567 1.00 0.00 H new ATOM 0 HZ2 LYS A 683 55.932 0.145 0.554 1.00 0.00 H new ATOM 0 HZ3 LYS A 683 55.798 -0.337 2.177 1.00 0.00 H new TER 485 LYS A 683