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 X(o=0,f=0) USER MOD Single : A 674 ASN : amide:sc= -0.0167 K(o=-0.017,f=-0.73) USER MOD Single : A 676 THR OG1 : rot 180:sc= 0 USER MOD Single : A 677 ASN : amide:sc= -0.0611 X(o=-0.061,f=0) USER MOD Single : A 681 TYR OH : rot 165:sc= -0.944 USER MOD Single : A 683 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 662 6.970 7.593 12.045 1.00 0.00 N ATOM 2 CA GLU A 662 5.947 8.265 11.192 1.00 0.00 C ATOM 3 C GLU A 662 6.477 8.441 9.767 1.00 0.00 C ATOM 4 O GLU A 662 7.528 9.013 9.552 1.00 0.00 O ATOM 5 CB GLU A 662 5.714 9.625 11.852 1.00 0.00 C ATOM 6 CG GLU A 662 4.518 10.314 11.192 1.00 0.00 C ATOM 7 CD GLU A 662 3.249 10.009 11.991 1.00 0.00 C ATOM 8 OE1 GLU A 662 3.149 8.908 12.507 1.00 0.00 O ATOM 9 OE2 GLU A 662 2.400 10.881 12.073 1.00 0.00 O ATOM 0 HA GLU A 662 5.027 7.686 11.116 1.00 0.00 H new ATOM 0 HB2 GLU A 662 5.530 9.497 12.919 1.00 0.00 H new ATOM 0 HB3 GLU A 662 6.604 10.246 11.754 1.00 0.00 H new ATOM 0 HG2 GLU A 662 4.683 11.391 11.149 1.00 0.00 H new ATOM 0 HG3 GLU A 662 4.406 9.967 10.165 1.00 0.00 H new ATOM 18 N LEU A 663 5.757 7.954 8.792 1.00 0.00 N ATOM 19 CA LEU A 663 6.216 8.091 7.379 1.00 0.00 C ATOM 20 C LEU A 663 5.511 9.263 6.699 1.00 0.00 C ATOM 21 O LEU A 663 4.716 9.961 7.298 1.00 0.00 O ATOM 22 CB LEU A 663 5.831 6.782 6.689 1.00 0.00 C ATOM 23 CG LEU A 663 6.607 5.623 7.313 1.00 0.00 C ATOM 24 CD1 LEU A 663 5.982 4.299 6.868 1.00 0.00 C ATOM 25 CD2 LEU A 663 8.063 5.681 6.850 1.00 0.00 C ATOM 0 H LEU A 663 4.869 7.466 8.913 1.00 0.00 H new ATOM 0 HA LEU A 663 7.288 8.281 7.326 1.00 0.00 H new ATOM 0 HB2 LEU A 663 4.759 6.609 6.787 1.00 0.00 H new ATOM 0 HB3 LEU A 663 6.047 6.845 5.622 1.00 0.00 H new ATOM 0 HG LEU A 663 6.568 5.698 8.400 1.00 0.00 H new ATOM 0 HD11 LEU A 663 6.533 3.469 7.311 1.00 0.00 H new ATOM 0 HD12 LEU A 663 4.943 4.260 7.194 1.00 0.00 H new ATOM 0 HD13 LEU A 663 6.025 4.224 5.781 1.00 0.00 H new ATOM 0 HD21 LEU A 663 8.619 4.855 7.294 1.00 0.00 H new ATOM 0 HD22 LEU A 663 8.103 5.603 5.764 1.00 0.00 H new ATOM 0 HD23 LEU A 663 8.507 6.626 7.162 1.00 0.00 H new ATOM 37 N ASP A 664 5.798 9.473 5.445 1.00 0.00 N ATOM 38 CA ASP A 664 5.153 10.587 4.693 1.00 0.00 C ATOM 39 C ASP A 664 3.628 10.474 4.770 1.00 0.00 C ATOM 40 O ASP A 664 3.089 9.635 5.463 1.00 0.00 O ATOM 41 CB ASP A 664 5.639 10.436 3.247 1.00 0.00 C ATOM 42 CG ASP A 664 6.595 11.580 2.905 1.00 0.00 C ATOM 43 OD1 ASP A 664 7.664 11.628 3.491 1.00 0.00 O ATOM 44 OD2 ASP A 664 6.243 12.390 2.062 1.00 0.00 O ATOM 0 H ASP A 664 6.458 8.915 4.903 1.00 0.00 H new ATOM 0 HA ASP A 664 5.414 11.562 5.105 1.00 0.00 H new ATOM 0 HB2 ASP A 664 6.143 9.478 3.120 1.00 0.00 H new ATOM 0 HB3 ASP A 664 4.789 10.442 2.564 1.00 0.00 H new ATOM 49 N LYS A 665 2.939 11.338 4.074 1.00 0.00 N ATOM 50 CA LYS A 665 1.436 11.340 4.093 1.00 0.00 C ATOM 51 C LYS A 665 0.842 9.927 3.952 1.00 0.00 C ATOM 52 O LYS A 665 -0.332 9.724 4.194 1.00 0.00 O ATOM 53 CB LYS A 665 1.033 12.189 2.884 1.00 0.00 C ATOM 54 CG LYS A 665 1.730 13.551 2.946 1.00 0.00 C ATOM 55 CD LYS A 665 2.676 13.700 1.751 1.00 0.00 C ATOM 56 CE LYS A 665 3.412 15.037 1.845 1.00 0.00 C ATOM 57 NZ LYS A 665 2.642 15.962 0.968 1.00 0.00 N ATOM 0 H LYS A 665 3.356 12.056 3.482 1.00 0.00 H new ATOM 0 HA LYS A 665 1.064 11.727 5.041 1.00 0.00 H new ATOM 0 HB2 LYS A 665 1.303 11.675 1.962 1.00 0.00 H new ATOM 0 HB3 LYS A 665 -0.048 12.325 2.869 1.00 0.00 H new ATOM 0 HG2 LYS A 665 0.989 14.350 2.938 1.00 0.00 H new ATOM 0 HG3 LYS A 665 2.288 13.643 3.878 1.00 0.00 H new ATOM 0 HD2 LYS A 665 3.393 12.879 1.737 1.00 0.00 H new ATOM 0 HD3 LYS A 665 2.113 13.648 0.819 1.00 0.00 H new ATOM 0 HE2 LYS A 665 3.442 15.400 2.872 1.00 0.00 H new ATOM 0 HE3 LYS A 665 4.445 14.944 1.510 1.00 0.00 H new ATOM 0 HZ1 LYS A 665 3.086 16.902 0.980 1.00 0.00 H new ATOM 0 HZ2 LYS A 665 2.637 15.594 -0.005 1.00 0.00 H new ATOM 0 HZ3 LYS A 665 1.665 16.037 1.315 1.00 0.00 H new ATOM 71 N TRP A 666 1.623 8.953 3.567 1.00 0.00 N ATOM 72 CA TRP A 666 1.069 7.570 3.421 1.00 0.00 C ATOM 73 C TRP A 666 0.497 7.103 4.761 1.00 0.00 C ATOM 74 O TRP A 666 -0.539 6.472 4.818 1.00 0.00 O ATOM 75 CB TRP A 666 2.246 6.670 3.025 1.00 0.00 C ATOM 76 CG TRP A 666 3.061 7.310 1.948 1.00 0.00 C ATOM 77 CD1 TRP A 666 4.187 8.025 2.157 1.00 0.00 C ATOM 78 CD2 TRP A 666 2.842 7.302 0.509 1.00 0.00 C ATOM 79 NE1 TRP A 666 4.680 8.451 0.943 1.00 0.00 N ATOM 80 CE2 TRP A 666 3.885 8.033 -0.108 1.00 0.00 C ATOM 81 CE3 TRP A 666 1.850 6.736 -0.312 1.00 0.00 C ATOM 82 CZ2 TRP A 666 3.942 8.197 -1.492 1.00 0.00 C ATOM 83 CZ3 TRP A 666 1.904 6.900 -1.707 1.00 0.00 C ATOM 84 CH2 TRP A 666 2.948 7.629 -2.295 1.00 0.00 C ATOM 0 H TRP A 666 2.614 9.051 3.348 1.00 0.00 H new ATOM 0 HA TRP A 666 0.274 7.537 2.676 1.00 0.00 H new ATOM 0 HB2 TRP A 666 2.872 6.477 3.896 1.00 0.00 H new ATOM 0 HB3 TRP A 666 1.873 5.705 2.681 1.00 0.00 H new ATOM 0 HD1 TRP A 666 4.630 8.230 3.120 1.00 0.00 H new ATOM 0 HE1 TRP A 666 5.528 9.007 0.833 1.00 0.00 H new ATOM 0 HE3 TRP A 666 1.043 6.172 0.132 1.00 0.00 H new ATOM 0 HZ2 TRP A 666 4.748 8.759 -1.940 1.00 0.00 H new ATOM 0 HZ3 TRP A 666 1.138 6.462 -2.329 1.00 0.00 H new ATOM 0 HH2 TRP A 666 2.984 7.752 -3.367 1.00 0.00 H new ATOM 95 N ALA A 667 1.165 7.418 5.842 1.00 0.00 N ATOM 96 CA ALA A 667 0.659 7.003 7.183 1.00 0.00 C ATOM 97 C ALA A 667 -0.792 7.455 7.348 1.00 0.00 C ATOM 98 O ALA A 667 -1.595 6.794 7.979 1.00 0.00 O ATOM 99 CB ALA A 667 1.562 7.716 8.190 1.00 0.00 C ATOM 0 H ALA A 667 2.039 7.945 5.853 1.00 0.00 H new ATOM 0 HA ALA A 667 0.679 5.922 7.320 1.00 0.00 H new ATOM 0 HB1 ALA A 667 1.251 7.460 9.203 1.00 0.00 H new ATOM 0 HB2 ALA A 667 2.595 7.403 8.037 1.00 0.00 H new ATOM 0 HB3 ALA A 667 1.484 8.794 8.049 1.00 0.00 H new ATOM 105 N SER A 668 -1.135 8.575 6.770 1.00 0.00 N ATOM 106 CA SER A 668 -2.536 9.072 6.875 1.00 0.00 C ATOM 107 C SER A 668 -3.456 8.199 6.017 1.00 0.00 C ATOM 108 O SER A 668 -4.615 8.009 6.329 1.00 0.00 O ATOM 109 CB SER A 668 -2.494 10.502 6.336 1.00 0.00 C ATOM 110 OG SER A 668 -3.781 11.091 6.467 1.00 0.00 O ATOM 0 H SER A 668 -0.504 9.167 6.229 1.00 0.00 H new ATOM 0 HA SER A 668 -2.917 9.039 7.896 1.00 0.00 H new ATOM 0 HB2 SER A 668 -1.756 11.088 6.884 1.00 0.00 H new ATOM 0 HB3 SER A 668 -2.187 10.500 5.290 1.00 0.00 H new ATOM 0 HG SER A 668 -3.757 12.009 6.124 1.00 0.00 H new ATOM 116 N LEU A 669 -2.942 7.664 4.940 1.00 0.00 N ATOM 117 CA LEU A 669 -3.780 6.798 4.061 1.00 0.00 C ATOM 118 C LEU A 669 -3.872 5.386 4.645 1.00 0.00 C ATOM 119 O LEU A 669 -4.948 4.860 4.851 1.00 0.00 O ATOM 120 CB LEU A 669 -3.064 6.777 2.710 1.00 0.00 C ATOM 121 CG LEU A 669 -4.091 6.963 1.590 1.00 0.00 C ATOM 122 CD1 LEU A 669 -3.400 7.526 0.348 1.00 0.00 C ATOM 123 CD2 LEU A 669 -4.730 5.611 1.250 1.00 0.00 C ATOM 0 H LEU A 669 -1.978 7.790 4.632 1.00 0.00 H new ATOM 0 HA LEU A 669 -4.800 7.172 3.969 1.00 0.00 H new ATOM 0 HB2 LEU A 669 -2.317 7.570 2.669 1.00 0.00 H new ATOM 0 HB3 LEU A 669 -2.535 5.833 2.581 1.00 0.00 H new ATOM 0 HG LEU A 669 -4.863 7.657 1.921 1.00 0.00 H new ATOM 0 HD11 LEU A 669 -4.133 7.658 -0.448 1.00 0.00 H new ATOM 0 HD12 LEU A 669 -2.948 8.488 0.588 1.00 0.00 H new ATOM 0 HD13 LEU A 669 -2.626 6.834 0.017 1.00 0.00 H new ATOM 0 HD21 LEU A 669 -5.461 5.744 0.453 1.00 0.00 H new ATOM 0 HD22 LEU A 669 -3.957 4.916 0.922 1.00 0.00 H new ATOM 0 HD23 LEU A 669 -5.226 5.211 2.134 1.00 0.00 H new ATOM 135 N TRP A 670 -2.755 4.764 4.926 1.00 0.00 N ATOM 136 CA TRP A 670 -2.802 3.384 5.498 1.00 0.00 C ATOM 137 C TRP A 670 -3.852 3.321 6.611 1.00 0.00 C ATOM 138 O TRP A 670 -4.474 2.301 6.832 1.00 0.00 O ATOM 139 CB TRP A 670 -1.402 3.119 6.053 1.00 0.00 C ATOM 140 CG TRP A 670 -0.392 3.210 4.951 1.00 0.00 C ATOM 141 CD1 TRP A 670 0.794 3.854 5.043 1.00 0.00 C ATOM 142 CD2 TRP A 670 -0.451 2.655 3.602 1.00 0.00 C ATOM 143 NE1 TRP A 670 1.466 3.729 3.842 1.00 0.00 N ATOM 144 CE2 TRP A 670 0.740 3.001 2.921 1.00 0.00 C ATOM 145 CE3 TRP A 670 -1.412 1.893 2.910 1.00 0.00 C ATOM 146 CZ2 TRP A 670 0.970 2.607 1.603 1.00 0.00 C ATOM 147 CZ3 TRP A 670 -1.182 1.496 1.583 1.00 0.00 C ATOM 148 CH2 TRP A 670 0.006 1.853 0.930 1.00 0.00 C ATOM 0 H TRP A 670 -1.820 5.148 4.786 1.00 0.00 H new ATOM 0 HA TRP A 670 -3.077 2.637 4.753 1.00 0.00 H new ATOM 0 HB2 TRP A 670 -1.168 3.843 6.834 1.00 0.00 H new ATOM 0 HB3 TRP A 670 -1.364 2.131 6.512 1.00 0.00 H new ATOM 0 HD1 TRP A 670 1.157 4.380 5.914 1.00 0.00 H new ATOM 0 HE1 TRP A 670 2.387 4.127 3.658 1.00 0.00 H new ATOM 0 HE3 TRP A 670 -2.331 1.612 3.403 1.00 0.00 H new ATOM 0 HZ2 TRP A 670 1.888 2.883 1.106 1.00 0.00 H new ATOM 0 HZ3 TRP A 670 -1.926 0.911 1.062 1.00 0.00 H new ATOM 0 HH2 TRP A 670 0.175 1.546 -0.091 1.00 0.00 H new ATOM 159 N ASN A 671 -4.084 4.421 7.287 1.00 0.00 N ATOM 160 CA ASN A 671 -5.131 4.431 8.349 1.00 0.00 C ATOM 161 C ASN A 671 -6.462 4.046 7.704 1.00 0.00 C ATOM 162 O ASN A 671 -7.235 3.279 8.244 1.00 0.00 O ATOM 163 CB ASN A 671 -5.171 5.871 8.867 1.00 0.00 C ATOM 164 CG ASN A 671 -5.232 5.864 10.395 1.00 0.00 C ATOM 165 OD1 ASN A 671 -6.296 5.955 10.973 1.00 0.00 O ATOM 166 ND2 ASN A 671 -4.125 5.759 11.079 1.00 0.00 N ATOM 0 H ASN A 671 -3.595 5.306 7.148 1.00 0.00 H new ATOM 0 HA ASN A 671 -4.932 3.734 9.163 1.00 0.00 H new ATOM 0 HB2 ASN A 671 -4.288 6.414 8.531 1.00 0.00 H new ATOM 0 HB3 ASN A 671 -6.039 6.391 8.461 1.00 0.00 H new ATOM 0 HD21 ASN A 671 -4.154 5.753 12.099 1.00 0.00 H new ATOM 0 HD22 ASN A 671 -3.231 5.683 10.594 1.00 0.00 H new ATOM 173 N TRP A 672 -6.708 4.555 6.523 1.00 0.00 N ATOM 174 CA TRP A 672 -7.957 4.202 5.794 1.00 0.00 C ATOM 175 C TRP A 672 -7.844 2.759 5.314 1.00 0.00 C ATOM 176 O TRP A 672 -8.825 2.054 5.185 1.00 0.00 O ATOM 177 CB TRP A 672 -8.039 5.208 4.620 1.00 0.00 C ATOM 178 CG TRP A 672 -7.676 4.567 3.303 1.00 0.00 C ATOM 179 CD1 TRP A 672 -6.493 3.972 3.015 1.00 0.00 C ATOM 180 CD2 TRP A 672 -8.476 4.467 2.090 1.00 0.00 C ATOM 181 NE1 TRP A 672 -6.524 3.501 1.723 1.00 0.00 N ATOM 182 CE2 TRP A 672 -7.723 3.784 1.105 1.00 0.00 C ATOM 183 CE3 TRP A 672 -9.771 4.894 1.756 1.00 0.00 C ATOM 184 CZ2 TRP A 672 -8.237 3.534 -0.166 1.00 0.00 C ATOM 185 CZ3 TRP A 672 -10.292 4.646 0.475 1.00 0.00 C ATOM 186 CH2 TRP A 672 -9.527 3.967 -0.484 1.00 0.00 C ATOM 0 H TRP A 672 -6.092 5.203 6.033 1.00 0.00 H new ATOM 0 HA TRP A 672 -8.858 4.264 6.405 1.00 0.00 H new ATOM 0 HB2 TRP A 672 -9.049 5.614 4.560 1.00 0.00 H new ATOM 0 HB3 TRP A 672 -7.369 6.046 4.813 1.00 0.00 H new ATOM 0 HD1 TRP A 672 -5.657 3.882 3.693 1.00 0.00 H new ATOM 0 HE1 TRP A 672 -5.754 3.003 1.277 1.00 0.00 H new ATOM 0 HE3 TRP A 672 -10.370 5.416 2.488 1.00 0.00 H new ATOM 0 HZ2 TRP A 672 -7.643 3.010 -0.900 1.00 0.00 H new ATOM 0 HZ3 TRP A 672 -11.289 4.981 0.227 1.00 0.00 H new ATOM 0 HH2 TRP A 672 -9.934 3.779 -1.467 1.00 0.00 H new ATOM 197 N PHE A 673 -6.642 2.316 5.063 1.00 0.00 N ATOM 198 CA PHE A 673 -6.452 0.916 4.605 1.00 0.00 C ATOM 199 C PHE A 673 -6.306 -0.002 5.818 1.00 0.00 C ATOM 200 O PHE A 673 -5.256 -0.563 6.060 1.00 0.00 O ATOM 201 CB PHE A 673 -5.167 0.919 3.771 1.00 0.00 C ATOM 202 CG PHE A 673 -5.410 0.256 2.432 1.00 0.00 C ATOM 203 CD1 PHE A 673 -6.225 -0.881 2.344 1.00 0.00 C ATOM 204 CD2 PHE A 673 -4.815 0.777 1.277 1.00 0.00 C ATOM 205 CE1 PHE A 673 -6.444 -1.493 1.103 1.00 0.00 C ATOM 206 CE2 PHE A 673 -5.034 0.165 0.036 1.00 0.00 C ATOM 207 CZ PHE A 673 -5.848 -0.970 -0.049 1.00 0.00 C ATOM 0 H PHE A 673 -5.787 2.864 5.156 1.00 0.00 H new ATOM 0 HA PHE A 673 -7.298 0.555 4.020 1.00 0.00 H new ATOM 0 HB2 PHE A 673 -4.825 1.943 3.621 1.00 0.00 H new ATOM 0 HB3 PHE A 673 -4.376 0.394 4.307 1.00 0.00 H new ATOM 0 HD1 PHE A 673 -6.685 -1.286 3.234 1.00 0.00 H new ATOM 0 HD2 PHE A 673 -4.186 1.652 1.343 1.00 0.00 H new ATOM 0 HE1 PHE A 673 -7.073 -2.368 1.036 1.00 0.00 H new ATOM 0 HE2 PHE A 673 -4.575 0.569 -0.854 1.00 0.00 H new ATOM 0 HZ PHE A 673 -6.016 -1.443 -1.005 1.00 0.00 H new ATOM 217 N ASN A 674 -7.354 -0.172 6.578 1.00 0.00 N ATOM 218 CA ASN A 674 -7.262 -1.070 7.764 1.00 0.00 C ATOM 219 C ASN A 674 -6.976 -2.496 7.289 1.00 0.00 C ATOM 220 O ASN A 674 -6.622 -3.366 8.061 1.00 0.00 O ATOM 221 CB ASN A 674 -8.632 -0.988 8.441 1.00 0.00 C ATOM 222 CG ASN A 674 -8.773 0.363 9.146 1.00 0.00 C ATOM 223 OD1 ASN A 674 -7.846 0.833 9.774 1.00 0.00 O ATOM 224 ND2 ASN A 674 -9.904 1.010 9.068 1.00 0.00 N ATOM 0 H ASN A 674 -8.262 0.268 6.431 1.00 0.00 H new ATOM 0 HA ASN A 674 -6.465 -0.784 8.451 1.00 0.00 H new ATOM 0 HB2 ASN A 674 -9.423 -1.108 7.701 1.00 0.00 H new ATOM 0 HB3 ASN A 674 -8.743 -1.799 9.161 1.00 0.00 H new ATOM 0 HD21 ASN A 674 -10.009 1.911 9.535 1.00 0.00 H new ATOM 0 HD22 ASN A 674 -10.682 0.615 8.540 1.00 0.00 H new ATOM 231 N ILE A 675 -7.116 -2.730 6.011 1.00 0.00 N ATOM 232 CA ILE A 675 -6.845 -4.076 5.450 1.00 0.00 C ATOM 233 C ILE A 675 -5.331 -4.314 5.374 1.00 0.00 C ATOM 234 O ILE A 675 -4.834 -5.366 5.749 1.00 0.00 O ATOM 235 CB ILE A 675 -7.471 -4.019 4.051 1.00 0.00 C ATOM 236 CG1 ILE A 675 -8.946 -4.406 4.142 1.00 0.00 C ATOM 237 CG2 ILE A 675 -6.748 -4.972 3.104 1.00 0.00 C ATOM 238 CD1 ILE A 675 -9.609 -4.226 2.775 1.00 0.00 C ATOM 0 H ILE A 675 -7.411 -2.033 5.327 1.00 0.00 H new ATOM 0 HA ILE A 675 -7.253 -4.889 6.051 1.00 0.00 H new ATOM 0 HB ILE A 675 -7.378 -3.005 3.662 1.00 0.00 H new ATOM 0 HG12 ILE A 675 -9.041 -5.441 4.470 1.00 0.00 H new ATOM 0 HG13 ILE A 675 -9.449 -3.788 4.886 1.00 0.00 H new ATOM 0 HG21 ILE A 675 -7.205 -4.919 2.116 1.00 0.00 H new ATOM 0 HG22 ILE A 675 -5.698 -4.688 3.034 1.00 0.00 H new ATOM 0 HG23 ILE A 675 -6.824 -5.991 3.485 1.00 0.00 H new ATOM 0 HD11 ILE A 675 -10.661 -4.503 2.842 1.00 0.00 H new ATOM 0 HD12 ILE A 675 -9.527 -3.184 2.465 1.00 0.00 H new ATOM 0 HD13 ILE A 675 -9.112 -4.863 2.043 1.00 0.00 H new ATOM 250 N THR A 676 -4.576 -3.354 4.898 1.00 0.00 N ATOM 251 CA THR A 676 -3.101 -3.569 4.797 1.00 0.00 C ATOM 252 C THR A 676 -2.583 -4.187 6.096 1.00 0.00 C ATOM 253 O THR A 676 -1.616 -4.919 6.104 1.00 0.00 O ATOM 254 CB THR A 676 -2.487 -2.187 4.543 1.00 0.00 C ATOM 255 OG1 THR A 676 -1.105 -2.332 4.248 1.00 0.00 O ATOM 256 CG2 THR A 676 -2.653 -1.300 5.781 1.00 0.00 C ATOM 0 H THR A 676 -4.911 -2.445 4.580 1.00 0.00 H new ATOM 0 HA THR A 676 -2.835 -4.255 3.993 1.00 0.00 H new ATOM 0 HB THR A 676 -2.997 -1.720 3.700 1.00 0.00 H new ATOM 0 HG1 THR A 676 -0.711 -1.450 4.084 1.00 0.00 H new ATOM 0 HG21 THR A 676 -2.213 -0.321 5.589 1.00 0.00 H new ATOM 0 HG22 THR A 676 -3.713 -1.184 6.006 1.00 0.00 H new ATOM 0 HG23 THR A 676 -2.151 -1.763 6.630 1.00 0.00 H new ATOM 264 N ASN A 677 -3.271 -3.963 7.180 1.00 0.00 N ATOM 265 CA ASN A 677 -2.869 -4.617 8.447 1.00 0.00 C ATOM 266 C ASN A 677 -3.030 -6.119 8.226 1.00 0.00 C ATOM 267 O ASN A 677 -2.175 -6.915 8.547 1.00 0.00 O ATOM 268 CB ASN A 677 -3.877 -4.121 9.476 1.00 0.00 C ATOM 269 CG ASN A 677 -3.151 -3.700 10.754 1.00 0.00 C ATOM 270 OD1 ASN A 677 -3.385 -2.627 11.275 1.00 0.00 O ATOM 271 ND2 ASN A 677 -2.272 -4.504 11.287 1.00 0.00 N ATOM 0 H ASN A 677 -4.090 -3.358 7.240 1.00 0.00 H new ATOM 0 HA ASN A 677 -1.849 -4.404 8.766 1.00 0.00 H new ATOM 0 HB2 ASN A 677 -4.438 -3.278 9.072 1.00 0.00 H new ATOM 0 HB3 ASN A 677 -4.599 -4.907 9.699 1.00 0.00 H new ATOM 0 HD21 ASN A 677 -1.783 -4.232 12.139 1.00 0.00 H new ATOM 0 HD22 ASN A 677 -2.074 -5.405 10.851 1.00 0.00 H new ATOM 278 N TRP A 678 -4.125 -6.482 7.608 1.00 0.00 N ATOM 279 CA TRP A 678 -4.397 -7.911 7.284 1.00 0.00 C ATOM 280 C TRP A 678 -3.244 -8.465 6.474 1.00 0.00 C ATOM 281 O TRP A 678 -2.969 -9.656 6.463 1.00 0.00 O ATOM 282 CB TRP A 678 -5.683 -7.864 6.440 1.00 0.00 C ATOM 283 CG TRP A 678 -5.401 -7.789 4.948 1.00 0.00 C ATOM 284 CD1 TRP A 678 -4.570 -6.926 4.311 1.00 0.00 C ATOM 285 CD2 TRP A 678 -5.981 -8.601 3.908 1.00 0.00 C ATOM 286 NE1 TRP A 678 -4.625 -7.160 2.957 1.00 0.00 N ATOM 287 CE2 TRP A 678 -5.483 -8.192 2.654 1.00 0.00 C ATOM 288 CE3 TRP A 678 -6.885 -9.641 3.955 1.00 0.00 C ATOM 289 CZ2 TRP A 678 -5.888 -8.813 1.472 1.00 0.00 C ATOM 290 CZ3 TRP A 678 -7.306 -10.280 2.779 1.00 0.00 C ATOM 291 CH2 TRP A 678 -6.807 -9.865 1.535 1.00 0.00 C ATOM 0 H TRP A 678 -4.854 -5.834 7.310 1.00 0.00 H new ATOM 0 HA TRP A 678 -4.507 -8.545 8.164 1.00 0.00 H new ATOM 0 HB2 TRP A 678 -6.283 -8.750 6.649 1.00 0.00 H new ATOM 0 HB3 TRP A 678 -6.277 -7.000 6.738 1.00 0.00 H new ATOM 0 HD1 TRP A 678 -3.962 -6.174 4.791 1.00 0.00 H new ATOM 0 HE1 TRP A 678 -4.095 -6.633 2.263 1.00 0.00 H new ATOM 0 HE3 TRP A 678 -7.274 -9.968 4.908 1.00 0.00 H new ATOM 0 HZ2 TRP A 678 -5.497 -8.485 0.520 1.00 0.00 H new ATOM 0 HZ3 TRP A 678 -8.015 -11.093 2.831 1.00 0.00 H new ATOM 0 HH2 TRP A 678 -7.131 -10.356 0.630 1.00 0.00 H new ATOM 302 N LEU A 679 -2.561 -7.599 5.794 1.00 0.00 N ATOM 303 CA LEU A 679 -1.418 -8.057 4.965 1.00 0.00 C ATOM 304 C LEU A 679 -0.432 -8.912 5.783 1.00 0.00 C ATOM 305 O LEU A 679 0.474 -9.502 5.226 1.00 0.00 O ATOM 306 CB LEU A 679 -0.743 -6.781 4.466 1.00 0.00 C ATOM 307 CG LEU A 679 0.111 -7.098 3.239 1.00 0.00 C ATOM 308 CD1 LEU A 679 -0.796 -7.286 2.022 1.00 0.00 C ATOM 309 CD2 LEU A 679 1.077 -5.941 2.981 1.00 0.00 C ATOM 0 H LEU A 679 -2.742 -6.595 5.774 1.00 0.00 H new ATOM 0 HA LEU A 679 -1.754 -8.691 4.144 1.00 0.00 H new ATOM 0 HB2 LEU A 679 -1.496 -6.034 4.214 1.00 0.00 H new ATOM 0 HB3 LEU A 679 -0.122 -6.355 5.254 1.00 0.00 H new ATOM 0 HG LEU A 679 0.677 -8.013 3.415 1.00 0.00 H new ATOM 0 HD11 LEU A 679 -0.188 -7.512 1.146 1.00 0.00 H new ATOM 0 HD12 LEU A 679 -1.486 -8.109 2.206 1.00 0.00 H new ATOM 0 HD13 LEU A 679 -1.361 -6.371 1.845 1.00 0.00 H new ATOM 0 HD21 LEU A 679 1.687 -6.165 2.106 1.00 0.00 H new ATOM 0 HD22 LEU A 679 0.511 -5.027 2.804 1.00 0.00 H new ATOM 0 HD23 LEU A 679 1.723 -5.806 3.849 1.00 0.00 H new ATOM 321 N TRP A 680 -0.583 -8.999 7.092 1.00 0.00 N ATOM 322 CA TRP A 680 0.378 -9.833 7.871 1.00 0.00 C ATOM 323 C TRP A 680 0.344 -11.284 7.389 1.00 0.00 C ATOM 324 O TRP A 680 1.214 -12.066 7.719 1.00 0.00 O ATOM 325 CB TRP A 680 -0.008 -9.746 9.362 1.00 0.00 C ATOM 326 CG TRP A 680 -1.492 -9.787 9.572 1.00 0.00 C ATOM 327 CD1 TRP A 680 -2.209 -8.783 10.116 1.00 0.00 C ATOM 328 CD2 TRP A 680 -2.440 -10.863 9.301 1.00 0.00 C ATOM 329 NE1 TRP A 680 -3.536 -9.151 10.161 1.00 0.00 N ATOM 330 CE2 TRP A 680 -3.733 -10.426 9.676 1.00 0.00 C ATOM 331 CE3 TRP A 680 -2.313 -12.151 8.762 1.00 0.00 C ATOM 332 CZ2 TRP A 680 -4.856 -11.239 9.522 1.00 0.00 C ATOM 333 CZ3 TRP A 680 -3.438 -12.976 8.607 1.00 0.00 C ATOM 334 CH2 TRP A 680 -4.708 -12.520 8.986 1.00 0.00 C ATOM 0 H TRP A 680 -1.313 -8.538 7.635 1.00 0.00 H new ATOM 0 HA TRP A 680 1.393 -9.464 7.728 1.00 0.00 H new ATOM 0 HB2 TRP A 680 0.456 -10.571 9.903 1.00 0.00 H new ATOM 0 HB3 TRP A 680 0.391 -8.824 9.784 1.00 0.00 H new ATOM 0 HD1 TRP A 680 -1.808 -7.842 10.461 1.00 0.00 H new ATOM 0 HE1 TRP A 680 -4.283 -8.552 10.511 1.00 0.00 H new ATOM 0 HE3 TRP A 680 -1.340 -12.512 8.463 1.00 0.00 H new ATOM 0 HZ2 TRP A 680 -5.832 -10.881 9.815 1.00 0.00 H new ATOM 0 HZ3 TRP A 680 -3.324 -13.967 8.194 1.00 0.00 H new ATOM 0 HH2 TRP A 680 -5.571 -13.158 8.864 1.00 0.00 H new ATOM 345 N TYR A 681 -0.647 -11.666 6.614 1.00 0.00 N ATOM 346 CA TYR A 681 -0.688 -13.085 6.144 1.00 0.00 C ATOM 347 C TYR A 681 0.524 -13.393 5.255 1.00 0.00 C ATOM 348 O TYR A 681 0.832 -14.539 4.993 1.00 0.00 O ATOM 349 CB TYR A 681 -2.002 -13.250 5.369 1.00 0.00 C ATOM 350 CG TYR A 681 -2.056 -12.309 4.189 1.00 0.00 C ATOM 351 CD1 TYR A 681 -1.232 -12.517 3.075 1.00 0.00 C ATOM 352 CD2 TYR A 681 -2.947 -11.233 4.205 1.00 0.00 C ATOM 353 CE1 TYR A 681 -1.302 -11.646 1.982 1.00 0.00 C ATOM 354 CE2 TYR A 681 -3.014 -10.363 3.114 1.00 0.00 C ATOM 355 CZ TYR A 681 -2.192 -10.567 2.002 1.00 0.00 C ATOM 356 OH TYR A 681 -2.261 -9.708 0.925 1.00 0.00 O ATOM 0 H TYR A 681 -1.411 -11.071 6.294 1.00 0.00 H new ATOM 0 HA TYR A 681 -0.646 -13.782 6.981 1.00 0.00 H new ATOM 0 HB2 TYR A 681 -2.097 -14.279 5.023 1.00 0.00 H new ATOM 0 HB3 TYR A 681 -2.846 -13.057 6.031 1.00 0.00 H new ATOM 0 HD1 TYR A 681 -0.543 -13.349 3.060 1.00 0.00 H new ATOM 0 HD2 TYR A 681 -3.585 -11.074 5.062 1.00 0.00 H new ATOM 0 HE1 TYR A 681 -0.668 -11.807 1.122 1.00 0.00 H new ATOM 0 HE2 TYR A 681 -3.702 -9.531 3.130 1.00 0.00 H new ATOM 0 HH TYR A 681 -3.077 -9.169 0.988 1.00 0.00 H new ATOM 366 N ILE A 682 1.221 -12.382 4.799 1.00 0.00 N ATOM 367 CA ILE A 682 2.416 -12.630 3.939 1.00 0.00 C ATOM 368 C ILE A 682 3.611 -13.029 4.816 1.00 0.00 C ATOM 369 O ILE A 682 4.050 -14.163 4.803 1.00 0.00 O ATOM 370 CB ILE A 682 2.674 -11.296 3.221 1.00 0.00 C ATOM 371 CG1 ILE A 682 1.838 -11.244 1.936 1.00 0.00 C ATOM 372 CG2 ILE A 682 4.158 -11.164 2.859 1.00 0.00 C ATOM 373 CD1 ILE A 682 1.111 -9.901 1.851 1.00 0.00 C ATOM 0 H ILE A 682 1.015 -11.401 4.985 1.00 0.00 H new ATOM 0 HA ILE A 682 2.263 -13.441 3.227 1.00 0.00 H new ATOM 0 HB ILE A 682 2.395 -10.478 3.885 1.00 0.00 H new ATOM 0 HG12 ILE A 682 2.481 -11.376 1.066 1.00 0.00 H new ATOM 0 HG13 ILE A 682 1.116 -12.061 1.926 1.00 0.00 H new ATOM 0 HG21 ILE A 682 4.326 -10.214 2.351 1.00 0.00 H new ATOM 0 HG22 ILE A 682 4.759 -11.200 3.768 1.00 0.00 H new ATOM 0 HG23 ILE A 682 4.446 -11.983 2.200 1.00 0.00 H new ATOM 0 HD11 ILE A 682 0.518 -9.866 0.937 1.00 0.00 H new ATOM 0 HD12 ILE A 682 0.455 -9.787 2.714 1.00 0.00 H new ATOM 0 HD13 ILE A 682 1.841 -9.092 1.841 1.00 0.00 H new ATOM 385 N LYS A 683 4.138 -12.106 5.576 1.00 0.00 N ATOM 386 CA LYS A 683 5.303 -12.433 6.451 1.00 0.00 C ATOM 387 C LYS A 683 4.871 -13.375 7.579 1.00 0.00 C ATOM 388 O LYS A 683 3.678 -13.593 7.719 1.00 0.00 O ATOM 389 CB LYS A 683 5.771 -11.089 7.017 1.00 0.00 C ATOM 390 CG LYS A 683 4.655 -10.460 7.857 1.00 0.00 C ATOM 391 CD LYS A 683 4.777 -8.934 7.808 1.00 0.00 C ATOM 392 CE LYS A 683 5.436 -8.430 9.094 1.00 0.00 C ATOM 393 NZ LYS A 683 5.452 -6.947 8.963 1.00 0.00 N ATOM 394 OXT LYS A 683 5.740 -13.863 8.282 1.00 0.00 O ATOM 0 H LYS A 683 3.813 -11.141 5.629 1.00 0.00 H new ATOM 0 HA LYS A 683 6.099 -12.939 5.904 1.00 0.00 H new ATOM 0 HB2 LYS A 683 6.662 -11.232 7.629 1.00 0.00 H new ATOM 0 HB3 LYS A 683 6.048 -10.418 6.203 1.00 0.00 H new ATOM 0 HG2 LYS A 683 3.681 -10.770 7.478 1.00 0.00 H new ATOM 0 HG3 LYS A 683 4.721 -10.808 8.888 1.00 0.00 H new ATOM 0 HD2 LYS A 683 5.368 -8.634 6.943 1.00 0.00 H new ATOM 0 HD3 LYS A 683 3.791 -8.484 7.692 1.00 0.00 H new ATOM 0 HE2 LYS A 683 4.874 -8.742 9.974 1.00 0.00 H new ATOM 0 HE3 LYS A 683 6.445 -8.828 9.202 1.00 0.00 H new ATOM 0 HZ1 LYS A 683 5.890 -6.529 9.808 1.00 0.00 H new ATOM 0 HZ2 LYS A 683 6.000 -6.679 8.121 1.00 0.00 H new ATOM 0 HZ3 LYS A 683 4.477 -6.596 8.868 1.00 0.00 H new TER 408 LYS A 683