USER MOD reduce.3.24.130724 H: found=0, std=0, add=193, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 196 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 665 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 668 SER OG : rot 180:sc= 0 USER MOD Single : A 671 ASN : amide:sc= -0.0303 X(o=-0.03,f=0) USER MOD Single : A 674 ASN : amide:sc= -0.0809 X(o=-0.081,f=-0.45) USER MOD Single : A 676 THR OG1 : rot -80:sc= 0.655 USER MOD Single : A 677 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 681 TYR OH : rot -99:sc= 0.547 USER MOD Single : A 683 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 662 10.691 13.077 5.300 1.00 0.00 N ATOM 2 CA GLU A 662 9.463 12.258 5.509 1.00 0.00 C ATOM 3 C GLU A 662 8.225 13.037 5.057 1.00 0.00 C ATOM 4 O GLU A 662 8.294 14.214 4.763 1.00 0.00 O ATOM 5 CB GLU A 662 9.414 11.996 7.015 1.00 0.00 C ATOM 6 CG GLU A 662 10.261 10.768 7.348 1.00 0.00 C ATOM 7 CD GLU A 662 10.803 10.892 8.774 1.00 0.00 C ATOM 8 OE1 GLU A 662 11.840 11.511 8.941 1.00 0.00 O ATOM 9 OE2 GLU A 662 10.169 10.366 9.674 1.00 0.00 O ATOM 0 HA GLU A 662 9.481 11.331 4.935 1.00 0.00 H new ATOM 0 HB2 GLU A 662 9.785 12.865 7.558 1.00 0.00 H new ATOM 0 HB3 GLU A 662 8.384 11.837 7.334 1.00 0.00 H new ATOM 0 HG2 GLU A 662 9.661 9.863 7.253 1.00 0.00 H new ATOM 0 HG3 GLU A 662 11.086 10.679 6.641 1.00 0.00 H new ATOM 18 N LEU A 663 7.093 12.388 5.001 1.00 0.00 N ATOM 19 CA LEU A 663 5.848 13.089 4.567 1.00 0.00 C ATOM 20 C LEU A 663 4.642 12.549 5.340 1.00 0.00 C ATOM 21 O LEU A 663 4.318 11.380 5.265 1.00 0.00 O ATOM 22 CB LEU A 663 5.714 12.774 3.075 1.00 0.00 C ATOM 23 CG LEU A 663 5.510 14.072 2.292 1.00 0.00 C ATOM 24 CD1 LEU A 663 6.856 14.567 1.762 1.00 0.00 C ATOM 25 CD2 LEU A 663 4.564 13.815 1.117 1.00 0.00 C ATOM 0 H LEU A 663 6.976 11.403 5.237 1.00 0.00 H new ATOM 0 HA LEU A 663 5.891 14.162 4.754 1.00 0.00 H new ATOM 0 HB2 LEU A 663 6.607 12.260 2.720 1.00 0.00 H new ATOM 0 HB3 LEU A 663 4.872 12.102 2.909 1.00 0.00 H new ATOM 0 HG LEU A 663 5.079 14.827 2.949 1.00 0.00 H new ATOM 0 HD11 LEU A 663 6.710 15.492 1.204 1.00 0.00 H new ATOM 0 HD12 LEU A 663 7.531 14.750 2.598 1.00 0.00 H new ATOM 0 HD13 LEU A 663 7.288 13.812 1.105 1.00 0.00 H new ATOM 0 HD21 LEU A 663 4.418 14.740 0.558 1.00 0.00 H new ATOM 0 HD22 LEU A 663 4.996 13.059 0.461 1.00 0.00 H new ATOM 0 HD23 LEU A 663 3.604 13.463 1.493 1.00 0.00 H new ATOM 37 N ASP A 664 3.973 13.394 6.076 1.00 0.00 N ATOM 38 CA ASP A 664 2.785 12.932 6.853 1.00 0.00 C ATOM 39 C ASP A 664 1.517 12.999 5.990 1.00 0.00 C ATOM 40 O ASP A 664 0.418 12.829 6.480 1.00 0.00 O ATOM 41 CB ASP A 664 2.682 13.903 8.030 1.00 0.00 C ATOM 42 CG ASP A 664 3.732 13.543 9.082 1.00 0.00 C ATOM 43 OD1 ASP A 664 3.924 12.361 9.318 1.00 0.00 O ATOM 44 OD2 ASP A 664 4.326 14.454 9.634 1.00 0.00 O ATOM 0 H ASP A 664 4.197 14.384 6.174 1.00 0.00 H new ATOM 0 HA ASP A 664 2.887 11.897 7.181 1.00 0.00 H new ATOM 0 HB2 ASP A 664 2.833 14.926 7.685 1.00 0.00 H new ATOM 0 HB3 ASP A 664 1.684 13.858 8.466 1.00 0.00 H new ATOM 49 N LYS A 665 1.659 13.244 4.713 1.00 0.00 N ATOM 50 CA LYS A 665 0.460 13.317 3.828 1.00 0.00 C ATOM 51 C LYS A 665 -0.058 11.908 3.529 1.00 0.00 C ATOM 52 O LYS A 665 -1.250 11.667 3.497 1.00 0.00 O ATOM 53 CB LYS A 665 0.952 13.991 2.546 1.00 0.00 C ATOM 54 CG LYS A 665 0.934 15.510 2.729 1.00 0.00 C ATOM 55 CD LYS A 665 1.930 16.153 1.761 1.00 0.00 C ATOM 56 CE LYS A 665 1.364 17.481 1.251 1.00 0.00 C ATOM 57 NZ LYS A 665 2.550 18.366 1.086 1.00 0.00 N ATOM 0 H LYS A 665 2.553 13.396 4.246 1.00 0.00 H new ATOM 0 HA LYS A 665 -0.361 13.868 4.287 1.00 0.00 H new ATOM 0 HB2 LYS A 665 1.961 13.654 2.310 1.00 0.00 H new ATOM 0 HB3 LYS A 665 0.317 13.708 1.707 1.00 0.00 H new ATOM 0 HG2 LYS A 665 -0.068 15.897 2.546 1.00 0.00 H new ATOM 0 HG3 LYS A 665 1.192 15.766 3.757 1.00 0.00 H new ATOM 0 HD2 LYS A 665 2.883 16.321 2.262 1.00 0.00 H new ATOM 0 HD3 LYS A 665 2.124 15.483 0.924 1.00 0.00 H new ATOM 0 HE2 LYS A 665 0.836 17.349 0.307 1.00 0.00 H new ATOM 0 HE3 LYS A 665 0.651 17.904 1.959 1.00 0.00 H new ATOM 0 HZ1 LYS A 665 2.243 19.297 0.739 1.00 0.00 H new ATOM 0 HZ2 LYS A 665 3.029 18.479 2.002 1.00 0.00 H new ATOM 0 HZ3 LYS A 665 3.208 17.941 0.402 1.00 0.00 H new ATOM 71 N TRP A 666 0.830 10.977 3.307 1.00 0.00 N ATOM 72 CA TRP A 666 0.396 9.581 3.008 1.00 0.00 C ATOM 73 C TRP A 666 0.085 8.834 4.308 1.00 0.00 C ATOM 74 O TRP A 666 -0.712 7.917 4.331 1.00 0.00 O ATOM 75 CB TRP A 666 1.585 8.938 2.292 1.00 0.00 C ATOM 76 CG TRP A 666 1.894 9.706 1.046 1.00 0.00 C ATOM 77 CD1 TRP A 666 3.036 10.395 0.821 1.00 0.00 C ATOM 78 CD2 TRP A 666 1.072 9.876 -0.145 1.00 0.00 C ATOM 79 NE1 TRP A 666 2.968 10.977 -0.432 1.00 0.00 N ATOM 80 CE2 TRP A 666 1.777 10.685 -1.067 1.00 0.00 C ATOM 81 CE3 TRP A 666 -0.204 9.411 -0.512 1.00 0.00 C ATOM 82 CZ2 TRP A 666 1.236 11.022 -2.309 1.00 0.00 C ATOM 83 CZ3 TRP A 666 -0.752 9.748 -1.760 1.00 0.00 C ATOM 84 CH2 TRP A 666 -0.034 10.551 -2.656 1.00 0.00 C ATOM 0 H TRP A 666 1.839 11.123 3.320 1.00 0.00 H new ATOM 0 HA TRP A 666 -0.508 9.552 2.400 1.00 0.00 H new ATOM 0 HB2 TRP A 666 2.455 8.925 2.949 1.00 0.00 H new ATOM 0 HB3 TRP A 666 1.357 7.901 2.045 1.00 0.00 H new ATOM 0 HD1 TRP A 666 3.866 10.477 1.508 1.00 0.00 H new ATOM 0 HE1 TRP A 666 3.707 11.551 -0.837 1.00 0.00 H new ATOM 0 HE3 TRP A 666 -0.766 8.791 0.171 1.00 0.00 H new ATOM 0 HZ2 TRP A 666 1.794 11.641 -2.996 1.00 0.00 H new ATOM 0 HZ3 TRP A 666 -1.733 9.386 -2.031 1.00 0.00 H new ATOM 0 HH2 TRP A 666 -0.461 10.806 -3.614 1.00 0.00 H new ATOM 95 N ALA A 667 0.707 9.222 5.390 1.00 0.00 N ATOM 96 CA ALA A 667 0.448 8.538 6.693 1.00 0.00 C ATOM 97 C ALA A 667 -1.050 8.546 7.008 1.00 0.00 C ATOM 98 O ALA A 667 -1.604 7.564 7.461 1.00 0.00 O ATOM 99 CB ALA A 667 1.218 9.354 7.732 1.00 0.00 C ATOM 0 H ALA A 667 1.384 9.984 5.429 1.00 0.00 H new ATOM 0 HA ALA A 667 0.764 7.495 6.679 1.00 0.00 H new ATOM 0 HB1 ALA A 667 1.077 8.913 8.719 1.00 0.00 H new ATOM 0 HB2 ALA A 667 2.279 9.353 7.482 1.00 0.00 H new ATOM 0 HB3 ALA A 667 0.848 10.379 7.737 1.00 0.00 H new ATOM 105 N SER A 668 -1.710 9.648 6.767 1.00 0.00 N ATOM 106 CA SER A 668 -3.173 9.719 7.048 1.00 0.00 C ATOM 107 C SER A 668 -3.920 8.684 6.202 1.00 0.00 C ATOM 108 O SER A 668 -4.966 8.196 6.581 1.00 0.00 O ATOM 109 CB SER A 668 -3.587 11.136 6.650 1.00 0.00 C ATOM 110 OG SER A 668 -4.896 11.397 7.139 1.00 0.00 O ATOM 0 H SER A 668 -1.299 10.501 6.388 1.00 0.00 H new ATOM 0 HA SER A 668 -3.405 9.507 8.092 1.00 0.00 H new ATOM 0 HB2 SER A 668 -2.883 11.861 7.058 1.00 0.00 H new ATOM 0 HB3 SER A 668 -3.563 11.243 5.566 1.00 0.00 H new ATOM 0 HG SER A 668 -5.164 12.305 6.887 1.00 0.00 H new ATOM 116 N LEU A 669 -3.384 8.344 5.059 1.00 0.00 N ATOM 117 CA LEU A 669 -4.055 7.337 4.186 1.00 0.00 C ATOM 118 C LEU A 669 -3.761 5.924 4.691 1.00 0.00 C ATOM 119 O LEU A 669 -4.657 5.152 4.982 1.00 0.00 O ATOM 120 CB LEU A 669 -3.445 7.546 2.796 1.00 0.00 C ATOM 121 CG LEU A 669 -3.971 6.478 1.832 1.00 0.00 C ATOM 122 CD1 LEU A 669 -5.494 6.576 1.740 1.00 0.00 C ATOM 123 CD2 LEU A 669 -3.367 6.701 0.444 1.00 0.00 C ATOM 0 H LEU A 669 -2.510 8.721 4.692 1.00 0.00 H new ATOM 0 HA LEU A 669 -5.139 7.455 4.177 1.00 0.00 H new ATOM 0 HB2 LEU A 669 -3.696 8.540 2.424 1.00 0.00 H new ATOM 0 HB3 LEU A 669 -2.358 7.493 2.854 1.00 0.00 H new ATOM 0 HG LEU A 669 -3.690 5.491 2.200 1.00 0.00 H new ATOM 0 HD11 LEU A 669 -5.867 5.816 1.054 1.00 0.00 H new ATOM 0 HD12 LEU A 669 -5.929 6.419 2.727 1.00 0.00 H new ATOM 0 HD13 LEU A 669 -5.774 7.564 1.374 1.00 0.00 H new ATOM 0 HD21 LEU A 669 -3.741 5.941 -0.242 1.00 0.00 H new ATOM 0 HD22 LEU A 669 -3.648 7.689 0.079 1.00 0.00 H new ATOM 0 HD23 LEU A 669 -2.281 6.632 0.504 1.00 0.00 H new ATOM 135 N TRP A 670 -2.508 5.572 4.800 1.00 0.00 N ATOM 136 CA TRP A 670 -2.158 4.203 5.279 1.00 0.00 C ATOM 137 C TRP A 670 -3.014 3.841 6.498 1.00 0.00 C ATOM 138 O TRP A 670 -3.334 2.689 6.721 1.00 0.00 O ATOM 139 CB TRP A 670 -0.674 4.268 5.642 1.00 0.00 C ATOM 140 CG TRP A 670 0.116 4.694 4.444 1.00 0.00 C ATOM 141 CD1 TRP A 670 1.066 5.654 4.447 1.00 0.00 C ATOM 142 CD2 TRP A 670 0.036 4.203 3.074 1.00 0.00 C ATOM 143 NE1 TRP A 670 1.581 5.780 3.170 1.00 0.00 N ATOM 144 CE2 TRP A 670 0.977 4.907 2.288 1.00 0.00 C ATOM 145 CE3 TRP A 670 -0.753 3.223 2.443 1.00 0.00 C ATOM 146 CZ2 TRP A 670 1.132 4.651 0.924 1.00 0.00 C ATOM 147 CZ3 TRP A 670 -0.600 2.963 1.070 1.00 0.00 C ATOM 148 CH2 TRP A 670 0.340 3.676 0.314 1.00 0.00 C ATOM 0 H TRP A 670 -1.713 6.172 4.579 1.00 0.00 H new ATOM 0 HA TRP A 670 -2.346 3.437 4.526 1.00 0.00 H new ATOM 0 HB2 TRP A 670 -0.520 4.971 6.461 1.00 0.00 H new ATOM 0 HB3 TRP A 670 -0.331 3.293 5.989 1.00 0.00 H new ATOM 0 HD1 TRP A 670 1.374 6.230 5.307 1.00 0.00 H new ATOM 0 HE1 TRP A 670 2.317 6.437 2.912 1.00 0.00 H new ATOM 0 HE3 TRP A 670 -1.480 2.668 3.017 1.00 0.00 H new ATOM 0 HZ2 TRP A 670 1.858 5.203 0.346 1.00 0.00 H new ATOM 0 HZ3 TRP A 670 -1.211 2.209 0.595 1.00 0.00 H new ATOM 0 HH2 TRP A 670 0.452 3.471 -0.741 1.00 0.00 H new ATOM 159 N ASN A 671 -3.425 4.822 7.264 1.00 0.00 N ATOM 160 CA ASN A 671 -4.302 4.529 8.433 1.00 0.00 C ATOM 161 C ASN A 671 -5.600 3.916 7.906 1.00 0.00 C ATOM 162 O ASN A 671 -6.119 2.958 8.447 1.00 0.00 O ATOM 163 CB ASN A 671 -4.567 5.883 9.093 1.00 0.00 C ATOM 164 CG ASN A 671 -3.665 6.039 10.319 1.00 0.00 C ATOM 165 OD1 ASN A 671 -4.117 6.444 11.372 1.00 0.00 O ATOM 166 ND2 ASN A 671 -2.400 5.734 10.226 1.00 0.00 N ATOM 0 H ASN A 671 -3.191 5.806 7.129 1.00 0.00 H new ATOM 0 HA ASN A 671 -3.859 3.833 9.146 1.00 0.00 H new ATOM 0 HB2 ASN A 671 -4.377 6.689 8.384 1.00 0.00 H new ATOM 0 HB3 ASN A 671 -5.614 5.957 9.387 1.00 0.00 H new ATOM 0 HD21 ASN A 671 -1.790 5.835 11.037 1.00 0.00 H new ATOM 0 HD22 ASN A 671 -2.021 5.394 9.342 1.00 0.00 H new ATOM 173 N TRP A 672 -6.101 4.448 6.821 1.00 0.00 N ATOM 174 CA TRP A 672 -7.339 3.891 6.207 1.00 0.00 C ATOM 175 C TRP A 672 -7.015 2.515 5.623 1.00 0.00 C ATOM 176 O TRP A 672 -7.868 1.658 5.502 1.00 0.00 O ATOM 177 CB TRP A 672 -7.734 4.902 5.105 1.00 0.00 C ATOM 178 CG TRP A 672 -7.427 4.368 3.727 1.00 0.00 C ATOM 179 CD1 TRP A 672 -6.197 4.026 3.273 1.00 0.00 C ATOM 180 CD2 TRP A 672 -8.343 4.126 2.618 1.00 0.00 C ATOM 181 NE1 TRP A 672 -6.298 3.577 1.977 1.00 0.00 N ATOM 182 CE2 TRP A 672 -7.601 3.623 1.521 1.00 0.00 C ATOM 183 CE3 TRP A 672 -9.730 4.287 2.461 1.00 0.00 C ATOM 184 CZ2 TRP A 672 -8.214 3.293 0.313 1.00 0.00 C ATOM 185 CZ3 TRP A 672 -10.352 3.958 1.245 1.00 0.00 C ATOM 186 CH2 TRP A 672 -9.595 3.462 0.174 1.00 0.00 C ATOM 0 H TRP A 672 -5.702 5.249 6.332 1.00 0.00 H new ATOM 0 HA TRP A 672 -8.157 3.758 6.915 1.00 0.00 H new ATOM 0 HB2 TRP A 672 -8.798 5.126 5.180 1.00 0.00 H new ATOM 0 HB3 TRP A 672 -7.199 5.839 5.261 1.00 0.00 H new ATOM 0 HD1 TRP A 672 -5.281 4.095 3.840 1.00 0.00 H new ATOM 0 HE1 TRP A 672 -5.508 3.250 1.421 1.00 0.00 H new ATOM 0 HE3 TRP A 672 -10.322 4.666 3.281 1.00 0.00 H new ATOM 0 HZ2 TRP A 672 -7.627 2.910 -0.509 1.00 0.00 H new ATOM 0 HZ3 TRP A 672 -11.418 4.088 1.135 1.00 0.00 H new ATOM 0 HH2 TRP A 672 -10.079 3.210 -0.758 1.00 0.00 H new ATOM 197 N PHE A 673 -5.777 2.311 5.253 1.00 0.00 N ATOM 198 CA PHE A 673 -5.379 0.998 4.666 1.00 0.00 C ATOM 199 C PHE A 673 -5.348 -0.082 5.748 1.00 0.00 C ATOM 200 O PHE A 673 -4.316 -0.656 6.039 1.00 0.00 O ATOM 201 CB PHE A 673 -3.982 1.223 4.083 1.00 0.00 C ATOM 202 CG PHE A 673 -3.921 0.667 2.681 1.00 0.00 C ATOM 203 CD1 PHE A 673 -4.032 -0.713 2.470 1.00 0.00 C ATOM 204 CD2 PHE A 673 -3.752 1.530 1.593 1.00 0.00 C ATOM 205 CE1 PHE A 673 -3.975 -1.229 1.170 1.00 0.00 C ATOM 206 CE2 PHE A 673 -3.695 1.014 0.292 1.00 0.00 C ATOM 207 CZ PHE A 673 -3.805 -0.366 0.081 1.00 0.00 C ATOM 0 H PHE A 673 -5.026 2.996 5.332 1.00 0.00 H new ATOM 0 HA PHE A 673 -6.083 0.659 3.906 1.00 0.00 H new ATOM 0 HB2 PHE A 673 -3.749 2.288 4.073 1.00 0.00 H new ATOM 0 HB3 PHE A 673 -3.233 0.738 4.710 1.00 0.00 H new ATOM 0 HD1 PHE A 673 -4.162 -1.379 3.310 1.00 0.00 H new ATOM 0 HD2 PHE A 673 -3.665 2.594 1.756 1.00 0.00 H new ATOM 0 HE1 PHE A 673 -4.062 -2.293 1.007 1.00 0.00 H new ATOM 0 HE2 PHE A 673 -3.566 1.680 -0.548 1.00 0.00 H new ATOM 0 HZ PHE A 673 -3.759 -0.764 -0.922 1.00 0.00 H new ATOM 217 N ASN A 674 -6.476 -0.374 6.335 1.00 0.00 N ATOM 218 CA ASN A 674 -6.517 -1.431 7.388 1.00 0.00 C ATOM 219 C ASN A 674 -6.163 -2.790 6.771 1.00 0.00 C ATOM 220 O ASN A 674 -5.882 -3.746 7.465 1.00 0.00 O ATOM 221 CB ASN A 674 -7.959 -1.431 7.906 1.00 0.00 C ATOM 222 CG ASN A 674 -7.959 -1.246 9.425 1.00 0.00 C ATOM 223 OD1 ASN A 674 -7.128 -1.802 10.116 1.00 0.00 O ATOM 224 ND2 ASN A 674 -8.862 -0.483 9.976 1.00 0.00 N ATOM 0 H ASN A 674 -7.371 0.072 6.132 1.00 0.00 H new ATOM 0 HA ASN A 674 -5.804 -1.245 8.191 1.00 0.00 H new ATOM 0 HB2 ASN A 674 -8.526 -0.630 7.432 1.00 0.00 H new ATOM 0 HB3 ASN A 674 -8.450 -2.368 7.644 1.00 0.00 H new ATOM 0 HD21 ASN A 674 -8.871 -0.353 10.988 1.00 0.00 H new ATOM 0 HD22 ASN A 674 -9.559 -0.017 9.395 1.00 0.00 H new ATOM 231 N ILE A 675 -6.170 -2.871 5.467 1.00 0.00 N ATOM 232 CA ILE A 675 -5.830 -4.146 4.781 1.00 0.00 C ATOM 233 C ILE A 675 -4.411 -4.587 5.165 1.00 0.00 C ATOM 234 O ILE A 675 -4.163 -5.744 5.473 1.00 0.00 O ATOM 235 CB ILE A 675 -5.928 -3.793 3.290 1.00 0.00 C ATOM 236 CG1 ILE A 675 -7.333 -4.126 2.784 1.00 0.00 C ATOM 237 CG2 ILE A 675 -4.900 -4.579 2.481 1.00 0.00 C ATOM 238 CD1 ILE A 675 -7.548 -3.482 1.413 1.00 0.00 C ATOM 0 H ILE A 675 -6.400 -2.097 4.843 1.00 0.00 H new ATOM 0 HA ILE A 675 -6.485 -4.975 5.050 1.00 0.00 H new ATOM 0 HB ILE A 675 -5.728 -2.728 3.168 1.00 0.00 H new ATOM 0 HG12 ILE A 675 -7.459 -5.206 2.714 1.00 0.00 H new ATOM 0 HG13 ILE A 675 -8.081 -3.763 3.489 1.00 0.00 H new ATOM 0 HG21 ILE A 675 -4.986 -4.314 1.427 1.00 0.00 H new ATOM 0 HG22 ILE A 675 -3.897 -4.338 2.835 1.00 0.00 H new ATOM 0 HG23 ILE A 675 -5.081 -5.647 2.603 1.00 0.00 H new ATOM 0 HD11 ILE A 675 -8.549 -3.719 1.053 1.00 0.00 H new ATOM 0 HD12 ILE A 675 -7.440 -2.401 1.498 1.00 0.00 H new ATOM 0 HD13 ILE A 675 -6.809 -3.867 0.710 1.00 0.00 H new ATOM 250 N THR A 676 -3.465 -3.684 5.166 1.00 0.00 N ATOM 251 CA THR A 676 -2.071 -4.089 5.521 1.00 0.00 C ATOM 252 C THR A 676 -2.095 -4.968 6.770 1.00 0.00 C ATOM 253 O THR A 676 -1.246 -5.813 6.962 1.00 0.00 O ATOM 254 CB THR A 676 -1.310 -2.783 5.773 1.00 0.00 C ATOM 255 OG1 THR A 676 -1.901 -2.098 6.868 1.00 0.00 O ATOM 256 CG2 THR A 676 -1.371 -1.898 4.524 1.00 0.00 C ATOM 0 H THR A 676 -3.593 -2.698 4.940 1.00 0.00 H new ATOM 0 HA THR A 676 -1.592 -4.669 4.732 1.00 0.00 H new ATOM 0 HB THR A 676 -0.269 -3.010 6.001 1.00 0.00 H new ATOM 0 HG1 THR A 676 -2.703 -1.625 6.563 1.00 0.00 H new ATOM 0 HG21 THR A 676 -0.829 -0.971 4.708 1.00 0.00 H new ATOM 0 HG22 THR A 676 -0.917 -2.423 3.684 1.00 0.00 H new ATOM 0 HG23 THR A 676 -2.411 -1.670 4.290 1.00 0.00 H new ATOM 264 N ASN A 677 -3.101 -4.827 7.583 1.00 0.00 N ATOM 265 CA ASN A 677 -3.222 -5.718 8.762 1.00 0.00 C ATOM 266 C ASN A 677 -3.502 -7.117 8.226 1.00 0.00 C ATOM 267 O ASN A 677 -2.946 -8.101 8.665 1.00 0.00 O ATOM 268 CB ASN A 677 -4.426 -5.187 9.523 1.00 0.00 C ATOM 269 CG ASN A 677 -4.170 -5.276 11.029 1.00 0.00 C ATOM 270 OD1 ASN A 677 -3.706 -4.330 11.634 1.00 0.00 O ATOM 271 ND2 ASN A 677 -4.455 -6.379 11.663 1.00 0.00 N ATOM 0 H ASN A 677 -3.843 -4.134 7.481 1.00 0.00 H new ATOM 0 HA ASN A 677 -2.339 -5.750 9.400 1.00 0.00 H new ATOM 0 HB2 ASN A 677 -4.620 -4.153 9.239 1.00 0.00 H new ATOM 0 HB3 ASN A 677 -5.315 -5.761 9.262 1.00 0.00 H new ATOM 0 HD21 ASN A 677 -4.288 -6.448 12.667 1.00 0.00 H new ATOM 0 HD22 ASN A 677 -4.845 -7.173 11.155 1.00 0.00 H new ATOM 278 N TRP A 678 -4.331 -7.179 7.216 1.00 0.00 N ATOM 279 CA TRP A 678 -4.653 -8.475 6.562 1.00 0.00 C ATOM 280 C TRP A 678 -3.361 -9.128 6.122 1.00 0.00 C ATOM 281 O TRP A 678 -3.273 -10.329 5.939 1.00 0.00 O ATOM 282 CB TRP A 678 -5.495 -8.081 5.340 1.00 0.00 C ATOM 283 CG TRP A 678 -4.643 -7.901 4.098 1.00 0.00 C ATOM 284 CD1 TRP A 678 -3.532 -7.131 3.978 1.00 0.00 C ATOM 285 CD2 TRP A 678 -4.848 -8.489 2.800 1.00 0.00 C ATOM 286 NE1 TRP A 678 -3.063 -7.210 2.690 1.00 0.00 N ATOM 287 CE2 TRP A 678 -3.843 -8.042 1.917 1.00 0.00 C ATOM 288 CE3 TRP A 678 -5.809 -9.357 2.324 1.00 0.00 C ATOM 289 CZ2 TRP A 678 -3.806 -8.458 0.585 1.00 0.00 C ATOM 290 CZ3 TRP A 678 -5.791 -9.788 0.991 1.00 0.00 C ATOM 291 CH2 TRP A 678 -4.789 -9.337 0.117 1.00 0.00 C ATOM 0 H TRP A 678 -4.804 -6.370 6.813 1.00 0.00 H new ATOM 0 HA TRP A 678 -5.178 -9.175 7.212 1.00 0.00 H new ATOM 0 HB2 TRP A 678 -6.248 -8.848 5.156 1.00 0.00 H new ATOM 0 HB3 TRP A 678 -6.029 -7.154 5.551 1.00 0.00 H new ATOM 0 HD1 TRP A 678 -3.087 -6.548 4.771 1.00 0.00 H new ATOM 0 HE1 TRP A 678 -2.240 -6.714 2.348 1.00 0.00 H new ATOM 0 HE3 TRP A 678 -6.585 -9.709 2.987 1.00 0.00 H new ATOM 0 HZ2 TRP A 678 -3.028 -8.106 -0.076 1.00 0.00 H new ATOM 0 HZ3 TRP A 678 -6.550 -10.469 0.635 1.00 0.00 H new ATOM 0 HH2 TRP A 678 -4.777 -9.667 -0.911 1.00 0.00 H new ATOM 302 N LEU A 679 -2.354 -8.328 5.941 1.00 0.00 N ATOM 303 CA LEU A 679 -1.049 -8.876 5.496 1.00 0.00 C ATOM 304 C LEU A 679 -0.579 -10.032 6.401 1.00 0.00 C ATOM 305 O LEU A 679 0.378 -10.710 6.079 1.00 0.00 O ATOM 306 CB LEU A 679 -0.074 -7.705 5.573 1.00 0.00 C ATOM 307 CG LEU A 679 1.186 -8.036 4.778 1.00 0.00 C ATOM 308 CD1 LEU A 679 0.959 -7.693 3.305 1.00 0.00 C ATOM 309 CD2 LEU A 679 2.356 -7.214 5.320 1.00 0.00 C ATOM 0 H LEU A 679 -2.378 -7.318 6.082 1.00 0.00 H new ATOM 0 HA LEU A 679 -1.118 -9.291 4.490 1.00 0.00 H new ATOM 0 HB2 LEU A 679 -0.540 -6.803 5.176 1.00 0.00 H new ATOM 0 HB3 LEU A 679 0.183 -7.500 6.612 1.00 0.00 H new ATOM 0 HG LEU A 679 1.413 -9.098 4.873 1.00 0.00 H new ATOM 0 HD11 LEU A 679 1.857 -7.928 2.734 1.00 0.00 H new ATOM 0 HD12 LEU A 679 0.122 -8.276 2.921 1.00 0.00 H new ATOM 0 HD13 LEU A 679 0.736 -6.630 3.209 1.00 0.00 H new ATOM 0 HD21 LEU A 679 3.258 -7.448 4.754 1.00 0.00 H new ATOM 0 HD22 LEU A 679 2.131 -6.152 5.221 1.00 0.00 H new ATOM 0 HD23 LEU A 679 2.514 -7.455 6.371 1.00 0.00 H new ATOM 321 N TRP A 680 -1.229 -10.290 7.520 1.00 0.00 N ATOM 322 CA TRP A 680 -0.762 -11.428 8.369 1.00 0.00 C ATOM 323 C TRP A 680 -0.872 -12.739 7.583 1.00 0.00 C ATOM 324 O TRP A 680 -0.340 -13.756 7.980 1.00 0.00 O ATOM 325 CB TRP A 680 -1.639 -11.467 9.636 1.00 0.00 C ATOM 326 CG TRP A 680 -3.082 -11.206 9.334 1.00 0.00 C ATOM 327 CD1 TRP A 680 -3.772 -10.138 9.783 1.00 0.00 C ATOM 328 CD2 TRP A 680 -4.029 -12.008 8.567 1.00 0.00 C ATOM 329 NE1 TRP A 680 -5.068 -10.213 9.319 1.00 0.00 N ATOM 330 CE2 TRP A 680 -5.279 -11.350 8.569 1.00 0.00 C ATOM 331 CE3 TRP A 680 -3.923 -13.221 7.872 1.00 0.00 C ATOM 332 CZ2 TRP A 680 -6.387 -11.878 7.905 1.00 0.00 C ATOM 333 CZ3 TRP A 680 -5.035 -13.760 7.203 1.00 0.00 C ATOM 334 CH2 TRP A 680 -6.264 -13.088 7.219 1.00 0.00 C ATOM 0 H TRP A 680 -2.038 -9.776 7.869 1.00 0.00 H new ATOM 0 HA TRP A 680 0.282 -11.297 8.653 1.00 0.00 H new ATOM 0 HB2 TRP A 680 -1.540 -12.442 10.114 1.00 0.00 H new ATOM 0 HB3 TRP A 680 -1.279 -10.725 10.348 1.00 0.00 H new ATOM 0 HD1 TRP A 680 -3.374 -9.351 10.406 1.00 0.00 H new ATOM 0 HE1 TRP A 680 -5.784 -9.512 9.508 1.00 0.00 H new ATOM 0 HE3 TRP A 680 -2.979 -13.745 7.851 1.00 0.00 H new ATOM 0 HZ2 TRP A 680 -7.332 -11.355 7.922 1.00 0.00 H new ATOM 0 HZ3 TRP A 680 -4.942 -14.697 6.674 1.00 0.00 H new ATOM 0 HH2 TRP A 680 -7.115 -13.505 6.701 1.00 0.00 H new ATOM 345 N TYR A 681 -1.562 -12.720 6.467 1.00 0.00 N ATOM 346 CA TYR A 681 -1.707 -13.964 5.653 1.00 0.00 C ATOM 347 C TYR A 681 -0.408 -14.308 4.912 1.00 0.00 C ATOM 348 O TYR A 681 -0.330 -15.304 4.217 1.00 0.00 O ATOM 349 CB TYR A 681 -2.852 -13.674 4.672 1.00 0.00 C ATOM 350 CG TYR A 681 -2.469 -12.654 3.608 1.00 0.00 C ATOM 351 CD1 TYR A 681 -1.391 -11.775 3.789 1.00 0.00 C ATOM 352 CD2 TYR A 681 -3.224 -12.584 2.430 1.00 0.00 C ATOM 353 CE1 TYR A 681 -1.070 -10.841 2.798 1.00 0.00 C ATOM 354 CE2 TYR A 681 -2.902 -11.647 1.440 1.00 0.00 C ATOM 355 CZ TYR A 681 -1.825 -10.776 1.625 1.00 0.00 C ATOM 356 OH TYR A 681 -1.505 -9.855 0.650 1.00 0.00 O ATOM 0 H TYR A 681 -2.030 -11.897 6.087 1.00 0.00 H new ATOM 0 HA TYR A 681 -1.922 -14.830 6.279 1.00 0.00 H new ATOM 0 HB2 TYR A 681 -3.154 -14.603 4.188 1.00 0.00 H new ATOM 0 HB3 TYR A 681 -3.716 -13.308 5.226 1.00 0.00 H new ATOM 0 HD1 TYR A 681 -0.807 -11.819 4.696 1.00 0.00 H new ATOM 0 HD2 TYR A 681 -4.058 -13.255 2.285 1.00 0.00 H new ATOM 0 HE1 TYR A 681 -0.237 -10.169 2.940 1.00 0.00 H new ATOM 0 HE2 TYR A 681 -3.486 -11.598 0.533 1.00 0.00 H new ATOM 0 HH TYR A 681 -2.097 -9.078 0.727 1.00 0.00 H new ATOM 366 N ILE A 682 0.610 -13.506 5.060 1.00 0.00 N ATOM 367 CA ILE A 682 1.902 -13.805 4.369 1.00 0.00 C ATOM 368 C ILE A 682 2.670 -14.885 5.138 1.00 0.00 C ATOM 369 O ILE A 682 3.512 -15.569 4.590 1.00 0.00 O ATOM 370 CB ILE A 682 2.685 -12.487 4.377 1.00 0.00 C ATOM 371 CG1 ILE A 682 1.925 -11.424 3.578 1.00 0.00 C ATOM 372 CG2 ILE A 682 4.063 -12.703 3.746 1.00 0.00 C ATOM 373 CD1 ILE A 682 1.674 -11.923 2.152 1.00 0.00 C ATOM 0 H ILE A 682 0.606 -12.658 5.627 1.00 0.00 H new ATOM 0 HA ILE A 682 1.747 -14.176 3.356 1.00 0.00 H new ATOM 0 HB ILE A 682 2.802 -12.150 5.407 1.00 0.00 H new ATOM 0 HG12 ILE A 682 0.977 -11.199 4.066 1.00 0.00 H new ATOM 0 HG13 ILE A 682 2.498 -10.497 3.553 1.00 0.00 H new ATOM 0 HG21 ILE A 682 4.617 -11.765 3.753 1.00 0.00 H new ATOM 0 HG22 ILE A 682 4.611 -13.453 4.317 1.00 0.00 H new ATOM 0 HG23 ILE A 682 3.943 -13.046 2.718 1.00 0.00 H new ATOM 0 HD11 ILE A 682 1.133 -11.162 1.590 1.00 0.00 H new ATOM 0 HD12 ILE A 682 2.628 -12.125 1.664 1.00 0.00 H new ATOM 0 HD13 ILE A 682 1.082 -12.838 2.186 1.00 0.00 H new ATOM 385 N LYS A 683 2.386 -15.042 6.405 1.00 0.00 N ATOM 386 CA LYS A 683 3.100 -16.077 7.210 1.00 0.00 C ATOM 387 C LYS A 683 2.689 -17.479 6.752 1.00 0.00 C ATOM 388 O LYS A 683 1.526 -17.812 6.904 1.00 0.00 O ATOM 389 CB LYS A 683 2.659 -15.831 8.654 1.00 0.00 C ATOM 390 CG LYS A 683 3.876 -15.884 9.579 1.00 0.00 C ATOM 391 CD LYS A 683 3.615 -15.025 10.818 1.00 0.00 C ATOM 392 CE LYS A 683 4.944 -14.507 11.371 1.00 0.00 C ATOM 393 NZ LYS A 683 4.625 -14.015 12.741 1.00 0.00 N ATOM 394 OXT LYS A 683 3.546 -18.194 6.257 1.00 0.00 O ATOM 0 H LYS A 683 1.691 -14.498 6.917 1.00 0.00 H new ATOM 0 HA LYS A 683 4.182 -16.013 7.100 1.00 0.00 H new ATOM 0 HB2 LYS A 683 2.170 -14.860 8.735 1.00 0.00 H new ATOM 0 HB3 LYS A 683 1.928 -16.582 8.955 1.00 0.00 H new ATOM 0 HG2 LYS A 683 4.077 -16.914 9.874 1.00 0.00 H new ATOM 0 HG3 LYS A 683 4.761 -15.524 9.054 1.00 0.00 H new ATOM 0 HD2 LYS A 683 2.965 -14.188 10.563 1.00 0.00 H new ATOM 0 HD3 LYS A 683 3.097 -15.611 11.577 1.00 0.00 H new ATOM 0 HE2 LYS A 683 5.694 -15.297 11.400 1.00 0.00 H new ATOM 0 HE3 LYS A 683 5.346 -13.708 10.748 1.00 0.00 H new ATOM 0 HZ1 LYS A 683 5.488 -13.643 13.186 1.00 0.00 H new ATOM 0 HZ2 LYS A 683 3.913 -13.259 12.681 1.00 0.00 H new ATOM 0 HZ3 LYS A 683 4.251 -14.799 13.313 1.00 0.00 H new TER 408 LYS A 683