USER MOD reduce.3.24.130724 H: found=0, std=0, add=193, rem=0, adj=4 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 107:sc= 0.425 USER MOD Single : A 671 ASN : amide:sc= -0.929 K(o=-0.93,f=0.94) USER MOD Single : A 674 ASN : amide:sc= -0.578! C(o=-0.58!,f=-7!) USER MOD Single : A 676 THR OG1 : rot -84:sc= 0.492 USER MOD Single : A 677 ASN : amide:sc= 0 X(o=0,f=-0.049) USER MOD Single : A 681 TYR OH : rot -91:sc= 0.581 USER MOD Single : A 683 LYS NZ :NH3+ -160:sc= 0 (180deg=-0.435) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 662 4.177 14.876 11.174 1.00 0.00 N ATOM 2 CA GLU A 662 4.236 16.075 10.289 1.00 0.00 C ATOM 3 C GLU A 662 3.634 15.752 8.919 1.00 0.00 C ATOM 4 O GLU A 662 2.656 16.343 8.506 1.00 0.00 O ATOM 5 CB GLU A 662 5.724 16.398 10.158 1.00 0.00 C ATOM 6 CG GLU A 662 5.894 17.823 9.623 1.00 0.00 C ATOM 7 CD GLU A 662 7.101 17.876 8.684 1.00 0.00 C ATOM 8 OE1 GLU A 662 8.061 17.170 8.943 1.00 0.00 O ATOM 9 OE2 GLU A 662 7.043 18.623 7.721 1.00 0.00 O ATOM 0 HA GLU A 662 3.671 16.915 10.694 1.00 0.00 H new ATOM 0 HB2 GLU A 662 6.214 16.301 11.127 1.00 0.00 H new ATOM 0 HB3 GLU A 662 6.203 15.686 9.486 1.00 0.00 H new ATOM 0 HG2 GLU A 662 4.994 18.133 9.093 1.00 0.00 H new ATOM 0 HG3 GLU A 662 6.033 18.519 10.450 1.00 0.00 H new ATOM 18 N LEU A 663 4.213 14.818 8.213 1.00 0.00 N ATOM 19 CA LEU A 663 3.676 14.455 6.869 1.00 0.00 C ATOM 20 C LEU A 663 2.414 13.604 7.015 1.00 0.00 C ATOM 21 O LEU A 663 2.482 12.409 7.232 1.00 0.00 O ATOM 22 CB LEU A 663 4.785 13.647 6.199 1.00 0.00 C ATOM 23 CG LEU A 663 5.841 14.597 5.633 1.00 0.00 C ATOM 24 CD1 LEU A 663 7.005 14.712 6.617 1.00 0.00 C ATOM 25 CD2 LEU A 663 6.355 14.049 4.299 1.00 0.00 C ATOM 0 H LEU A 663 5.035 14.291 8.509 1.00 0.00 H new ATOM 0 HA LEU A 663 3.403 15.335 6.287 1.00 0.00 H new ATOM 0 HB2 LEU A 663 5.241 12.968 6.920 1.00 0.00 H new ATOM 0 HB3 LEU A 663 4.369 13.032 5.401 1.00 0.00 H new ATOM 0 HG LEU A 663 5.398 15.581 5.478 1.00 0.00 H new ATOM 0 HD11 LEU A 663 7.757 15.389 6.213 1.00 0.00 H new ATOM 0 HD12 LEU A 663 6.640 15.100 7.568 1.00 0.00 H new ATOM 0 HD13 LEU A 663 7.448 13.728 6.773 1.00 0.00 H new ATOM 0 HD21 LEU A 663 7.108 14.725 3.894 1.00 0.00 H new ATOM 0 HD22 LEU A 663 6.797 13.065 4.456 1.00 0.00 H new ATOM 0 HD23 LEU A 663 5.526 13.966 3.596 1.00 0.00 H new ATOM 37 N ASP A 664 1.263 14.207 6.889 1.00 0.00 N ATOM 38 CA ASP A 664 -0.004 13.429 7.013 1.00 0.00 C ATOM 39 C ASP A 664 -0.397 12.828 5.658 1.00 0.00 C ATOM 40 O ASP A 664 -1.476 12.294 5.499 1.00 0.00 O ATOM 41 CB ASP A 664 -1.051 14.445 7.475 1.00 0.00 C ATOM 42 CG ASP A 664 -1.444 14.154 8.925 1.00 0.00 C ATOM 43 OD1 ASP A 664 -0.557 14.119 9.763 1.00 0.00 O ATOM 44 OD2 ASP A 664 -2.624 13.969 9.172 1.00 0.00 O ATOM 0 H ASP A 664 1.145 15.203 6.706 1.00 0.00 H new ATOM 0 HA ASP A 664 0.092 12.597 7.710 1.00 0.00 H new ATOM 0 HB2 ASP A 664 -0.653 15.456 7.392 1.00 0.00 H new ATOM 0 HB3 ASP A 664 -1.930 14.394 6.832 1.00 0.00 H new ATOM 49 N LYS A 665 0.470 12.908 4.680 1.00 0.00 N ATOM 50 CA LYS A 665 0.143 12.335 3.343 1.00 0.00 C ATOM 51 C LYS A 665 0.286 10.812 3.378 1.00 0.00 C ATOM 52 O LYS A 665 -0.536 10.088 2.852 1.00 0.00 O ATOM 53 CB LYS A 665 1.165 12.948 2.384 1.00 0.00 C ATOM 54 CG LYS A 665 0.844 12.524 0.951 1.00 0.00 C ATOM 55 CD LYS A 665 1.607 13.417 -0.029 1.00 0.00 C ATOM 56 CE LYS A 665 1.121 13.148 -1.457 1.00 0.00 C ATOM 57 NZ LYS A 665 2.251 12.438 -2.120 1.00 0.00 N ATOM 0 H LYS A 665 1.389 13.345 4.752 1.00 0.00 H new ATOM 0 HA LYS A 665 -0.880 12.554 3.038 1.00 0.00 H new ATOM 0 HB2 LYS A 665 1.148 14.035 2.465 1.00 0.00 H new ATOM 0 HB3 LYS A 665 2.170 12.624 2.653 1.00 0.00 H new ATOM 0 HG2 LYS A 665 1.120 11.481 0.799 1.00 0.00 H new ATOM 0 HG3 LYS A 665 -0.228 12.600 0.770 1.00 0.00 H new ATOM 0 HD2 LYS A 665 1.455 14.466 0.226 1.00 0.00 H new ATOM 0 HD3 LYS A 665 2.677 13.223 0.044 1.00 0.00 H new ATOM 0 HE2 LYS A 665 0.217 12.539 -1.458 1.00 0.00 H new ATOM 0 HE3 LYS A 665 0.881 14.077 -1.974 1.00 0.00 H new ATOM 0 HZ1 LYS A 665 1.994 12.219 -3.104 1.00 0.00 H new ATOM 0 HZ2 LYS A 665 3.096 13.044 -2.110 1.00 0.00 H new ATOM 0 HZ3 LYS A 665 2.453 11.554 -1.610 1.00 0.00 H new ATOM 71 N TRP A 666 1.328 10.324 3.996 1.00 0.00 N ATOM 72 CA TRP A 666 1.534 8.849 4.072 1.00 0.00 C ATOM 73 C TRP A 666 0.674 8.255 5.188 1.00 0.00 C ATOM 74 O TRP A 666 0.006 7.256 5.004 1.00 0.00 O ATOM 75 CB TRP A 666 3.019 8.673 4.387 1.00 0.00 C ATOM 76 CG TRP A 666 3.826 9.030 3.181 1.00 0.00 C ATOM 77 CD1 TRP A 666 4.660 10.091 3.088 1.00 0.00 C ATOM 78 CD2 TRP A 666 3.889 8.345 1.896 1.00 0.00 C ATOM 79 NE1 TRP A 666 5.233 10.100 1.829 1.00 0.00 N ATOM 80 CE2 TRP A 666 4.788 9.044 1.057 1.00 0.00 C ATOM 81 CE3 TRP A 666 3.259 7.197 1.384 1.00 0.00 C ATOM 82 CZ2 TRP A 666 5.053 8.619 -0.245 1.00 0.00 C ATOM 83 CZ3 TRP A 666 3.523 6.766 0.074 1.00 0.00 C ATOM 84 CH2 TRP A 666 4.419 7.476 -0.739 1.00 0.00 C ATOM 0 H TRP A 666 2.047 10.885 4.453 1.00 0.00 H new ATOM 0 HA TRP A 666 1.251 8.343 3.149 1.00 0.00 H new ATOM 0 HB2 TRP A 666 3.302 9.306 5.228 1.00 0.00 H new ATOM 0 HB3 TRP A 666 3.220 7.643 4.682 1.00 0.00 H new ATOM 0 HD1 TRP A 666 4.848 10.813 3.869 1.00 0.00 H new ATOM 0 HE1 TRP A 666 5.902 10.800 1.510 1.00 0.00 H new ATOM 0 HE3 TRP A 666 2.568 6.643 2.002 1.00 0.00 H new ATOM 0 HZ2 TRP A 666 5.743 9.170 -0.867 1.00 0.00 H new ATOM 0 HZ3 TRP A 666 3.034 5.883 -0.310 1.00 0.00 H new ATOM 0 HH2 TRP A 666 4.619 7.140 -1.746 1.00 0.00 H new ATOM 95 N ALA A 667 0.684 8.863 6.346 1.00 0.00 N ATOM 96 CA ALA A 667 -0.137 8.333 7.476 1.00 0.00 C ATOM 97 C ALA A 667 -1.609 8.239 7.060 1.00 0.00 C ATOM 98 O ALA A 667 -2.294 7.289 7.384 1.00 0.00 O ATOM 99 CB ALA A 667 0.037 9.347 8.607 1.00 0.00 C ATOM 0 H ALA A 667 1.224 9.702 6.558 1.00 0.00 H new ATOM 0 HA ALA A 667 0.174 7.333 7.777 1.00 0.00 H new ATOM 0 HB1 ALA A 667 -0.538 9.026 9.475 1.00 0.00 H new ATOM 0 HB2 ALA A 667 1.091 9.415 8.875 1.00 0.00 H new ATOM 0 HB3 ALA A 667 -0.318 10.324 8.278 1.00 0.00 H new ATOM 105 N SER A 668 -2.096 9.212 6.336 1.00 0.00 N ATOM 106 CA SER A 668 -3.521 9.172 5.890 1.00 0.00 C ATOM 107 C SER A 668 -3.763 7.924 5.039 1.00 0.00 C ATOM 108 O SER A 668 -4.854 7.391 4.994 1.00 0.00 O ATOM 109 CB SER A 668 -3.714 10.437 5.054 1.00 0.00 C ATOM 110 OG SER A 668 -4.169 11.490 5.894 1.00 0.00 O ATOM 0 H SER A 668 -1.570 10.032 6.034 1.00 0.00 H new ATOM 0 HA SER A 668 -4.218 9.132 6.727 1.00 0.00 H new ATOM 0 HB2 SER A 668 -2.776 10.717 4.576 1.00 0.00 H new ATOM 0 HB3 SER A 668 -4.435 10.254 4.258 1.00 0.00 H new ATOM 0 HG SER A 668 -3.440 12.128 6.043 1.00 0.00 H new ATOM 116 N LEU A 669 -2.745 7.453 4.369 1.00 0.00 N ATOM 117 CA LEU A 669 -2.897 6.236 3.520 1.00 0.00 C ATOM 118 C LEU A 669 -2.917 4.990 4.410 1.00 0.00 C ATOM 119 O LEU A 669 -3.723 4.086 4.249 1.00 0.00 O ATOM 120 CB LEU A 669 -1.653 6.233 2.619 1.00 0.00 C ATOM 121 CG LEU A 669 -1.968 5.649 1.231 1.00 0.00 C ATOM 122 CD1 LEU A 669 -2.210 4.139 1.335 1.00 0.00 C ATOM 123 CD2 LEU A 669 -3.209 6.333 0.643 1.00 0.00 C ATOM 0 H LEU A 669 -1.810 7.861 4.374 1.00 0.00 H new ATOM 0 HA LEU A 669 -3.820 6.236 2.941 1.00 0.00 H new ATOM 0 HB2 LEU A 669 -1.278 7.251 2.511 1.00 0.00 H new ATOM 0 HB3 LEU A 669 -0.862 5.650 3.090 1.00 0.00 H new ATOM 0 HG LEU A 669 -1.116 5.828 0.575 1.00 0.00 H new ATOM 0 HD11 LEU A 669 -2.432 3.737 0.346 1.00 0.00 H new ATOM 0 HD12 LEU A 669 -1.318 3.654 1.732 1.00 0.00 H new ATOM 0 HD13 LEU A 669 -3.052 3.950 2.001 1.00 0.00 H new ATOM 0 HD21 LEU A 669 -3.425 5.913 -0.340 1.00 0.00 H new ATOM 0 HD22 LEU A 669 -4.061 6.169 1.302 1.00 0.00 H new ATOM 0 HD23 LEU A 669 -3.024 7.403 0.548 1.00 0.00 H new ATOM 135 N TRP A 670 -2.030 4.930 5.351 1.00 0.00 N ATOM 136 CA TRP A 670 -1.992 3.745 6.242 1.00 0.00 C ATOM 137 C TRP A 670 -3.208 3.748 7.177 1.00 0.00 C ATOM 138 O TRP A 670 -3.485 2.772 7.847 1.00 0.00 O ATOM 139 CB TRP A 670 -0.683 3.879 7.023 1.00 0.00 C ATOM 140 CG TRP A 670 0.443 4.106 6.061 1.00 0.00 C ATOM 141 CD1 TRP A 670 1.351 5.102 6.152 1.00 0.00 C ATOM 142 CD2 TRP A 670 0.780 3.353 4.859 1.00 0.00 C ATOM 143 NE1 TRP A 670 2.235 5.001 5.091 1.00 0.00 N ATOM 144 CE2 TRP A 670 1.923 3.940 4.265 1.00 0.00 C ATOM 145 CE3 TRP A 670 0.214 2.227 4.234 1.00 0.00 C ATOM 146 CZ2 TRP A 670 2.484 3.428 3.096 1.00 0.00 C ATOM 147 CZ3 TRP A 670 0.776 1.710 3.055 1.00 0.00 C ATOM 148 CH2 TRP A 670 1.908 2.310 2.487 1.00 0.00 C ATOM 0 H TRP A 670 -1.330 5.647 5.544 1.00 0.00 H new ATOM 0 HA TRP A 670 -2.031 2.804 5.692 1.00 0.00 H new ATOM 0 HB2 TRP A 670 -0.749 4.709 7.727 1.00 0.00 H new ATOM 0 HB3 TRP A 670 -0.501 2.978 7.609 1.00 0.00 H new ATOM 0 HD1 TRP A 670 1.382 5.854 6.926 1.00 0.00 H new ATOM 0 HE1 TRP A 670 3.021 5.633 4.938 1.00 0.00 H new ATOM 0 HE3 TRP A 670 -0.658 1.757 4.663 1.00 0.00 H new ATOM 0 HZ2 TRP A 670 3.358 3.892 2.664 1.00 0.00 H new ATOM 0 HZ3 TRP A 670 0.333 0.845 2.584 1.00 0.00 H new ATOM 0 HH2 TRP A 670 2.335 1.909 1.580 1.00 0.00 H new ATOM 159 N ASN A 671 -3.945 4.829 7.216 1.00 0.00 N ATOM 160 CA ASN A 671 -5.150 4.880 8.091 1.00 0.00 C ATOM 161 C ASN A 671 -6.315 4.167 7.397 1.00 0.00 C ATOM 162 O ASN A 671 -6.750 3.115 7.823 1.00 0.00 O ATOM 163 CB ASN A 671 -5.456 6.368 8.265 1.00 0.00 C ATOM 164 CG ASN A 671 -4.754 6.889 9.521 1.00 0.00 C ATOM 165 OD1 ASN A 671 -3.554 7.085 9.523 1.00 0.00 O ATOM 166 ND2 ASN A 671 -5.455 7.122 10.596 1.00 0.00 N ATOM 0 H ASN A 671 -3.763 5.677 6.679 1.00 0.00 H new ATOM 0 HA ASN A 671 -4.993 4.389 9.051 1.00 0.00 H new ATOM 0 HB2 ASN A 671 -5.120 6.924 7.390 1.00 0.00 H new ATOM 0 HB3 ASN A 671 -6.532 6.522 8.346 1.00 0.00 H new ATOM 0 HD21 ASN A 671 -4.997 7.469 11.439 1.00 0.00 H new ATOM 0 HD22 ASN A 671 -6.462 6.958 10.594 1.00 0.00 H new ATOM 173 N TRP A 672 -6.816 4.728 6.325 1.00 0.00 N ATOM 174 CA TRP A 672 -7.946 4.072 5.601 1.00 0.00 C ATOM 175 C TRP A 672 -7.526 2.665 5.143 1.00 0.00 C ATOM 176 O TRP A 672 -8.341 1.766 5.065 1.00 0.00 O ATOM 177 CB TRP A 672 -8.246 4.977 4.392 1.00 0.00 C ATOM 178 CG TRP A 672 -7.203 4.764 3.343 1.00 0.00 C ATOM 179 CD1 TRP A 672 -5.890 4.971 3.530 1.00 0.00 C ATOM 180 CD2 TRP A 672 -7.354 4.306 1.967 1.00 0.00 C ATOM 181 NE1 TRP A 672 -5.213 4.630 2.379 1.00 0.00 N ATOM 182 CE2 TRP A 672 -6.071 4.232 1.377 1.00 0.00 C ATOM 183 CE3 TRP A 672 -8.461 3.946 1.184 1.00 0.00 C ATOM 184 CZ2 TRP A 672 -5.893 3.813 0.059 1.00 0.00 C ATOM 185 CZ3 TRP A 672 -8.289 3.528 -0.146 1.00 0.00 C ATOM 186 CH2 TRP A 672 -7.007 3.462 -0.708 1.00 0.00 C ATOM 0 H TRP A 672 -6.493 5.608 5.922 1.00 0.00 H new ATOM 0 HA TRP A 672 -8.827 3.954 6.232 1.00 0.00 H new ATOM 0 HB2 TRP A 672 -9.234 4.750 3.990 1.00 0.00 H new ATOM 0 HB3 TRP A 672 -8.259 6.022 4.700 1.00 0.00 H new ATOM 0 HD1 TRP A 672 -5.437 5.345 4.436 1.00 0.00 H new ATOM 0 HE1 TRP A 672 -4.198 4.668 2.281 1.00 0.00 H new ATOM 0 HE3 TRP A 672 -9.454 3.991 1.607 1.00 0.00 H new ATOM 0 HZ2 TRP A 672 -4.901 3.760 -0.366 1.00 0.00 H new ATOM 0 HZ3 TRP A 672 -9.150 3.256 -0.739 1.00 0.00 H new ATOM 0 HH2 TRP A 672 -6.880 3.141 -1.731 1.00 0.00 H new ATOM 197 N PHE A 673 -6.261 2.463 4.840 1.00 0.00 N ATOM 198 CA PHE A 673 -5.819 1.109 4.393 1.00 0.00 C ATOM 199 C PHE A 673 -5.441 0.248 5.603 1.00 0.00 C ATOM 200 O PHE A 673 -4.338 -0.255 5.698 1.00 0.00 O ATOM 201 CB PHE A 673 -4.603 1.359 3.498 1.00 0.00 C ATOM 202 CG PHE A 673 -4.744 0.571 2.216 1.00 0.00 C ATOM 203 CD1 PHE A 673 -5.896 0.707 1.433 1.00 0.00 C ATOM 204 CD2 PHE A 673 -3.719 -0.293 1.811 1.00 0.00 C ATOM 205 CE1 PHE A 673 -6.025 -0.021 0.245 1.00 0.00 C ATOM 206 CE2 PHE A 673 -3.847 -1.020 0.622 1.00 0.00 C ATOM 207 CZ PHE A 673 -5.000 -0.885 -0.161 1.00 0.00 C ATOM 0 H PHE A 673 -5.528 3.171 4.884 1.00 0.00 H new ATOM 0 HA PHE A 673 -6.605 0.573 3.861 1.00 0.00 H new ATOM 0 HB2 PHE A 673 -4.516 2.422 3.275 1.00 0.00 H new ATOM 0 HB3 PHE A 673 -3.691 1.067 4.018 1.00 0.00 H new ATOM 0 HD1 PHE A 673 -6.686 1.374 1.746 1.00 0.00 H new ATOM 0 HD2 PHE A 673 -2.830 -0.398 2.416 1.00 0.00 H new ATOM 0 HE1 PHE A 673 -6.914 0.083 -0.359 1.00 0.00 H new ATOM 0 HE2 PHE A 673 -3.056 -1.685 0.308 1.00 0.00 H new ATOM 0 HZ PHE A 673 -5.099 -1.447 -1.078 1.00 0.00 H new ATOM 217 N ASN A 674 -6.349 0.074 6.527 1.00 0.00 N ATOM 218 CA ASN A 674 -6.045 -0.758 7.731 1.00 0.00 C ATOM 219 C ASN A 674 -5.838 -2.223 7.330 1.00 0.00 C ATOM 220 O ASN A 674 -5.325 -3.019 8.092 1.00 0.00 O ATOM 221 CB ASN A 674 -7.268 -0.610 8.642 1.00 0.00 C ATOM 222 CG ASN A 674 -8.518 -1.129 7.925 1.00 0.00 C ATOM 223 OD1 ASN A 674 -8.676 -0.939 6.735 1.00 0.00 O ATOM 224 ND2 ASN A 674 -9.421 -1.780 8.607 1.00 0.00 N ATOM 0 H ASN A 674 -7.288 0.471 6.501 1.00 0.00 H new ATOM 0 HA ASN A 674 -5.130 -0.439 8.230 1.00 0.00 H new ATOM 0 HB2 ASN A 674 -7.112 -1.165 9.567 1.00 0.00 H new ATOM 0 HB3 ASN A 674 -7.404 0.436 8.916 1.00 0.00 H new ATOM 0 HD21 ASN A 674 -10.259 -2.129 8.141 1.00 0.00 H new ATOM 0 HD22 ASN A 674 -9.289 -1.940 9.606 1.00 0.00 H new ATOM 231 N ILE A 675 -6.233 -2.581 6.137 1.00 0.00 N ATOM 232 CA ILE A 675 -6.061 -3.987 5.673 1.00 0.00 C ATOM 233 C ILE A 675 -4.597 -4.399 5.745 1.00 0.00 C ATOM 234 O ILE A 675 -4.274 -5.527 6.070 1.00 0.00 O ATOM 235 CB ILE A 675 -6.532 -3.975 4.219 1.00 0.00 C ATOM 236 CG1 ILE A 675 -5.670 -3.008 3.392 1.00 0.00 C ATOM 237 CG2 ILE A 675 -7.989 -3.532 4.168 1.00 0.00 C ATOM 238 CD1 ILE A 675 -6.137 -3.012 1.933 1.00 0.00 C ATOM 0 H ILE A 675 -6.670 -1.955 5.461 1.00 0.00 H new ATOM 0 HA ILE A 675 -6.619 -4.693 6.288 1.00 0.00 H new ATOM 0 HB ILE A 675 -6.436 -4.977 3.802 1.00 0.00 H new ATOM 0 HG12 ILE A 675 -5.741 -2.001 3.803 1.00 0.00 H new ATOM 0 HG13 ILE A 675 -4.622 -3.302 3.448 1.00 0.00 H new ATOM 0 HG21 ILE A 675 -8.330 -3.522 3.133 1.00 0.00 H new ATOM 0 HG22 ILE A 675 -8.601 -4.226 4.745 1.00 0.00 H new ATOM 0 HG23 ILE A 675 -8.080 -2.531 4.590 1.00 0.00 H new ATOM 0 HD11 ILE A 675 -5.522 -2.325 1.352 1.00 0.00 H new ATOM 0 HD12 ILE A 675 -6.043 -4.018 1.524 1.00 0.00 H new ATOM 0 HD13 ILE A 675 -7.179 -2.697 1.884 1.00 0.00 H new ATOM 250 N THR A 676 -3.696 -3.510 5.438 1.00 0.00 N ATOM 251 CA THR A 676 -2.253 -3.895 5.462 1.00 0.00 C ATOM 252 C THR A 676 -1.944 -4.692 6.729 1.00 0.00 C ATOM 253 O THR A 676 -1.055 -5.517 6.749 1.00 0.00 O ATOM 254 CB THR A 676 -1.469 -2.583 5.422 1.00 0.00 C ATOM 255 OG1 THR A 676 -1.874 -1.759 6.506 1.00 0.00 O ATOM 256 CG2 THR A 676 -1.743 -1.863 4.100 1.00 0.00 C ATOM 0 H THR A 676 -3.889 -2.544 5.174 1.00 0.00 H new ATOM 0 HA THR A 676 -1.984 -4.532 4.619 1.00 0.00 H new ATOM 0 HB THR A 676 -0.403 -2.793 5.504 1.00 0.00 H new ATOM 0 HG1 THR A 676 -2.679 -1.260 6.254 1.00 0.00 H new ATOM 0 HG21 THR A 676 -1.184 -0.928 4.072 1.00 0.00 H new ATOM 0 HG22 THR A 676 -1.432 -2.497 3.269 1.00 0.00 H new ATOM 0 HG23 THR A 676 -2.809 -1.651 4.015 1.00 0.00 H new ATOM 264 N ASN A 677 -2.718 -4.514 7.757 1.00 0.00 N ATOM 265 CA ASN A 677 -2.513 -5.342 8.969 1.00 0.00 C ATOM 266 C ASN A 677 -2.889 -6.767 8.579 1.00 0.00 C ATOM 267 O ASN A 677 -2.197 -7.723 8.865 1.00 0.00 O ATOM 268 CB ASN A 677 -3.496 -4.783 9.987 1.00 0.00 C ATOM 269 CG ASN A 677 -2.845 -4.744 11.370 1.00 0.00 C ATOM 270 OD1 ASN A 677 -1.884 -4.032 11.582 1.00 0.00 O ATOM 271 ND2 ASN A 677 -3.330 -5.487 12.326 1.00 0.00 N ATOM 0 H ASN A 677 -3.478 -3.836 7.810 1.00 0.00 H new ATOM 0 HA ASN A 677 -1.498 -5.333 9.367 1.00 0.00 H new ATOM 0 HB2 ASN A 677 -3.807 -3.780 9.693 1.00 0.00 H new ATOM 0 HB3 ASN A 677 -4.394 -5.400 10.015 1.00 0.00 H new ATOM 0 HD21 ASN A 677 -2.902 -5.470 13.252 1.00 0.00 H new ATOM 0 HD22 ASN A 677 -4.137 -6.085 12.148 1.00 0.00 H new ATOM 278 N TRP A 678 -3.968 -6.882 7.850 1.00 0.00 N ATOM 279 CA TRP A 678 -4.424 -8.206 7.349 1.00 0.00 C ATOM 280 C TRP A 678 -3.297 -8.843 6.562 1.00 0.00 C ATOM 281 O TRP A 678 -3.233 -10.046 6.385 1.00 0.00 O ATOM 282 CB TRP A 678 -5.603 -7.868 6.422 1.00 0.00 C ATOM 283 CG TRP A 678 -5.170 -7.734 4.975 1.00 0.00 C ATOM 284 CD1 TRP A 678 -4.182 -6.944 4.490 1.00 0.00 C ATOM 285 CD2 TRP A 678 -5.730 -8.397 3.827 1.00 0.00 C ATOM 286 NE1 TRP A 678 -4.117 -7.083 3.125 1.00 0.00 N ATOM 287 CE2 TRP A 678 -5.055 -7.976 2.663 1.00 0.00 C ATOM 288 CE3 TRP A 678 -6.751 -9.312 3.705 1.00 0.00 C ATOM 289 CZ2 TRP A 678 -5.404 -8.463 1.403 1.00 0.00 C ATOM 290 CZ3 TRP A 678 -7.118 -9.815 2.452 1.00 0.00 C ATOM 291 CH2 TRP A 678 -6.446 -9.391 1.296 1.00 0.00 C ATOM 0 H TRP A 678 -4.561 -6.098 7.578 1.00 0.00 H new ATOM 0 HA TRP A 678 -4.709 -8.900 8.140 1.00 0.00 H new ATOM 0 HB2 TRP A 678 -6.362 -8.646 6.502 1.00 0.00 H new ATOM 0 HB3 TRP A 678 -6.066 -6.937 6.749 1.00 0.00 H new ATOM 0 HD1 TRP A 678 -3.545 -6.305 5.084 1.00 0.00 H new ATOM 0 HE1 TRP A 678 -3.456 -6.586 2.529 1.00 0.00 H new ATOM 0 HE3 TRP A 678 -7.276 -9.646 4.588 1.00 0.00 H new ATOM 0 HZ2 TRP A 678 -4.877 -8.128 0.522 1.00 0.00 H new ATOM 0 HZ3 TRP A 678 -7.922 -10.532 2.375 1.00 0.00 H new ATOM 0 HH2 TRP A 678 -6.731 -9.778 0.329 1.00 0.00 H new ATOM 302 N LEU A 679 -2.410 -8.028 6.075 1.00 0.00 N ATOM 303 CA LEU A 679 -1.278 -8.560 5.277 1.00 0.00 C ATOM 304 C LEU A 679 -0.522 -9.669 6.032 1.00 0.00 C ATOM 305 O LEU A 679 0.322 -10.331 5.457 1.00 0.00 O ATOM 306 CB LEU A 679 -0.366 -7.363 5.022 1.00 0.00 C ATOM 307 CG LEU A 679 0.543 -7.655 3.830 1.00 0.00 C ATOM 308 CD1 LEU A 679 -0.186 -7.292 2.534 1.00 0.00 C ATOM 309 CD2 LEU A 679 1.818 -6.818 3.949 1.00 0.00 C ATOM 0 H LEU A 679 -2.420 -7.015 6.195 1.00 0.00 H new ATOM 0 HA LEU A 679 -1.628 -9.015 4.350 1.00 0.00 H new ATOM 0 HB2 LEU A 679 -0.964 -6.473 4.827 1.00 0.00 H new ATOM 0 HB3 LEU A 679 0.234 -7.156 5.908 1.00 0.00 H new ATOM 0 HG LEU A 679 0.801 -8.714 3.817 1.00 0.00 H new ATOM 0 HD11 LEU A 679 0.461 -7.500 1.682 1.00 0.00 H new ATOM 0 HD12 LEU A 679 -1.097 -7.885 2.451 1.00 0.00 H new ATOM 0 HD13 LEU A 679 -0.442 -6.233 2.545 1.00 0.00 H new ATOM 0 HD21 LEU A 679 2.469 -7.024 3.100 1.00 0.00 H new ATOM 0 HD22 LEU A 679 1.559 -5.759 3.959 1.00 0.00 H new ATOM 0 HD23 LEU A 679 2.336 -7.073 4.873 1.00 0.00 H new ATOM 321 N TRP A 680 -0.805 -9.906 7.301 1.00 0.00 N ATOM 322 CA TRP A 680 -0.067 -11.003 7.999 1.00 0.00 C ATOM 323 C TRP A 680 -0.369 -12.343 7.319 1.00 0.00 C ATOM 324 O TRP A 680 0.291 -13.335 7.559 1.00 0.00 O ATOM 325 CB TRP A 680 -0.516 -11.015 9.473 1.00 0.00 C ATOM 326 CG TRP A 680 -1.994 -10.817 9.616 1.00 0.00 C ATOM 327 CD1 TRP A 680 -2.563 -9.757 10.223 1.00 0.00 C ATOM 328 CD2 TRP A 680 -3.089 -11.683 9.196 1.00 0.00 C ATOM 329 NE1 TRP A 680 -3.935 -9.896 10.175 1.00 0.00 N ATOM 330 CE2 TRP A 680 -4.310 -11.070 9.559 1.00 0.00 C ATOM 331 CE3 TRP A 680 -3.142 -12.919 8.537 1.00 0.00 C ATOM 332 CZ2 TRP A 680 -5.541 -11.664 9.278 1.00 0.00 C ATOM 333 CZ3 TRP A 680 -4.378 -13.524 8.252 1.00 0.00 C ATOM 334 CH2 TRP A 680 -5.575 -12.896 8.621 1.00 0.00 C ATOM 0 H TRP A 680 -1.492 -9.402 7.861 1.00 0.00 H new ATOM 0 HA TRP A 680 1.010 -10.840 7.949 1.00 0.00 H new ATOM 0 HB2 TRP A 680 -0.232 -11.963 9.930 1.00 0.00 H new ATOM 0 HB3 TRP A 680 0.008 -10.230 10.017 1.00 0.00 H new ATOM 0 HD1 TRP A 680 -2.031 -8.932 10.674 1.00 0.00 H new ATOM 0 HE1 TRP A 680 -4.592 -9.212 10.550 1.00 0.00 H new ATOM 0 HE3 TRP A 680 -2.225 -13.410 8.246 1.00 0.00 H new ATOM 0 HZ2 TRP A 680 -6.460 -11.175 9.566 1.00 0.00 H new ATOM 0 HZ3 TRP A 680 -4.405 -14.478 7.746 1.00 0.00 H new ATOM 0 HH2 TRP A 680 -6.522 -13.364 8.398 1.00 0.00 H new ATOM 345 N TYR A 681 -1.366 -12.376 6.468 1.00 0.00 N ATOM 346 CA TYR A 681 -1.720 -13.646 5.763 1.00 0.00 C ATOM 347 C TYR A 681 -0.704 -13.976 4.660 1.00 0.00 C ATOM 348 O TYR A 681 -0.808 -14.987 3.993 1.00 0.00 O ATOM 349 CB TYR A 681 -3.115 -13.395 5.172 1.00 0.00 C ATOM 350 CG TYR A 681 -3.085 -12.410 4.008 1.00 0.00 C ATOM 351 CD1 TYR A 681 -2.019 -11.513 3.838 1.00 0.00 C ATOM 352 CD2 TYR A 681 -4.148 -12.397 3.096 1.00 0.00 C ATOM 353 CE1 TYR A 681 -2.017 -10.616 2.767 1.00 0.00 C ATOM 354 CE2 TYR A 681 -4.145 -11.495 2.024 1.00 0.00 C ATOM 355 CZ TYR A 681 -3.079 -10.606 1.860 1.00 0.00 C ATOM 356 OH TYR A 681 -3.074 -9.721 0.802 1.00 0.00 O ATOM 0 H TYR A 681 -1.951 -11.575 6.231 1.00 0.00 H new ATOM 0 HA TYR A 681 -1.709 -14.501 6.439 1.00 0.00 H new ATOM 0 HB2 TYR A 681 -3.539 -14.341 4.833 1.00 0.00 H new ATOM 0 HB3 TYR A 681 -3.773 -13.012 5.952 1.00 0.00 H new ATOM 0 HD1 TYR A 681 -1.197 -11.516 4.538 1.00 0.00 H new ATOM 0 HD2 TYR A 681 -4.972 -13.084 3.219 1.00 0.00 H new ATOM 0 HE1 TYR A 681 -1.193 -9.929 2.640 1.00 0.00 H new ATOM 0 HE2 TYR A 681 -4.967 -11.487 1.324 1.00 0.00 H new ATOM 0 HH TYR A 681 -3.520 -8.890 1.069 1.00 0.00 H new ATOM 366 N ILE A 682 0.271 -13.132 4.463 1.00 0.00 N ATOM 367 CA ILE A 682 1.289 -13.393 3.404 1.00 0.00 C ATOM 368 C ILE A 682 2.322 -14.415 3.897 1.00 0.00 C ATOM 369 O ILE A 682 2.997 -15.054 3.112 1.00 0.00 O ATOM 370 CB ILE A 682 1.930 -12.020 3.133 1.00 0.00 C ATOM 371 CG1 ILE A 682 1.941 -11.756 1.627 1.00 0.00 C ATOM 372 CG2 ILE A 682 3.368 -11.974 3.666 1.00 0.00 C ATOM 373 CD1 ILE A 682 0.510 -11.516 1.146 1.00 0.00 C ATOM 0 H ILE A 682 0.408 -12.270 4.991 1.00 0.00 H new ATOM 0 HA ILE A 682 0.857 -13.818 2.498 1.00 0.00 H new ATOM 0 HB ILE A 682 1.345 -11.256 3.645 1.00 0.00 H new ATOM 0 HG12 ILE A 682 2.563 -10.889 1.403 1.00 0.00 H new ATOM 0 HG13 ILE A 682 2.376 -12.605 1.100 1.00 0.00 H new ATOM 0 HG21 ILE A 682 3.800 -10.994 3.463 1.00 0.00 H new ATOM 0 HG22 ILE A 682 3.363 -12.153 4.741 1.00 0.00 H new ATOM 0 HG23 ILE A 682 3.964 -12.742 3.173 1.00 0.00 H new ATOM 0 HD11 ILE A 682 0.514 -11.327 0.072 1.00 0.00 H new ATOM 0 HD12 ILE A 682 -0.097 -12.396 1.358 1.00 0.00 H new ATOM 0 HD13 ILE A 682 0.092 -10.653 1.664 1.00 0.00 H new ATOM 385 N LYS A 683 2.452 -14.571 5.188 1.00 0.00 N ATOM 386 CA LYS A 683 3.440 -15.551 5.726 1.00 0.00 C ATOM 387 C LYS A 683 2.995 -16.980 5.408 1.00 0.00 C ATOM 388 O LYS A 683 3.439 -17.885 6.096 1.00 0.00 O ATOM 389 CB LYS A 683 3.449 -15.319 7.237 1.00 0.00 C ATOM 390 CG LYS A 683 4.817 -15.700 7.806 1.00 0.00 C ATOM 391 CD LYS A 683 5.750 -14.490 7.744 1.00 0.00 C ATOM 392 CE LYS A 683 7.192 -14.965 7.557 1.00 0.00 C ATOM 393 NZ LYS A 683 7.490 -15.778 8.769 1.00 0.00 N ATOM 394 OXT LYS A 683 2.218 -17.145 4.482 1.00 0.00 O ATOM 0 H LYS A 683 1.917 -14.063 5.892 1.00 0.00 H new ATOM 0 HA LYS A 683 4.429 -15.420 5.287 1.00 0.00 H new ATOM 0 HB2 LYS A 683 3.231 -14.274 7.456 1.00 0.00 H new ATOM 0 HB3 LYS A 683 2.668 -15.914 7.711 1.00 0.00 H new ATOM 0 HG2 LYS A 683 4.712 -16.040 8.836 1.00 0.00 H new ATOM 0 HG3 LYS A 683 5.241 -16.529 7.239 1.00 0.00 H new ATOM 0 HD2 LYS A 683 5.462 -13.837 6.920 1.00 0.00 H new ATOM 0 HD3 LYS A 683 5.665 -13.905 8.660 1.00 0.00 H new ATOM 0 HE2 LYS A 683 7.298 -15.558 6.648 1.00 0.00 H new ATOM 0 HE3 LYS A 683 7.877 -14.122 7.469 1.00 0.00 H new ATOM 0 HZ1 LYS A 683 8.520 -15.854 8.891 1.00 0.00 H new ATOM 0 HZ2 LYS A 683 7.075 -15.320 9.605 1.00 0.00 H new ATOM 0 HZ3 LYS A 683 7.083 -16.729 8.658 1.00 0.00 H new TER 408 LYS A 683