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 121:sc= 1.27 USER MOD Single : A 671 ASN : amide:sc= -2.13 K(o=-2.1,f=-5.4!) USER MOD Single : A 674 ASN : amide:sc= -0.078 K(o=-0.078,f=-2.4!) USER MOD Single : A 676 THR OG1 : rot 180:sc= 0 USER MOD Single : A 677 ASN : amide:sc=-0.00593 X(o=-0.0059,f=0) USER MOD Single : A 681 TYR OH : rot 165:sc= -1.1 USER MOD Single : A 683 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 662 4.204 15.706 11.341 1.00 0.00 N ATOM 2 CA GLU A 662 3.752 17.059 10.905 1.00 0.00 C ATOM 3 C GLU A 662 2.968 16.958 9.593 1.00 0.00 C ATOM 4 O GLU A 662 1.943 17.590 9.423 1.00 0.00 O ATOM 5 CB GLU A 662 5.039 17.858 10.700 1.00 0.00 C ATOM 6 CG GLU A 662 5.677 18.156 12.058 1.00 0.00 C ATOM 7 CD GLU A 662 6.697 19.286 11.907 1.00 0.00 C ATOM 8 OE1 GLU A 662 6.279 20.407 11.665 1.00 0.00 O ATOM 9 OE2 GLU A 662 7.879 19.012 12.036 1.00 0.00 O ATOM 0 HA GLU A 662 3.091 17.529 11.634 1.00 0.00 H new ATOM 0 HB2 GLU A 662 5.733 17.295 10.076 1.00 0.00 H new ATOM 0 HB3 GLU A 662 4.822 18.789 10.176 1.00 0.00 H new ATOM 0 HG2 GLU A 662 4.909 18.439 12.778 1.00 0.00 H new ATOM 0 HG3 GLU A 662 6.164 17.262 12.447 1.00 0.00 H new ATOM 18 N LEU A 663 3.441 16.167 8.667 1.00 0.00 N ATOM 19 CA LEU A 663 2.723 16.025 7.367 1.00 0.00 C ATOM 20 C LEU A 663 1.591 15.003 7.497 1.00 0.00 C ATOM 21 O LEU A 663 1.807 13.809 7.420 1.00 0.00 O ATOM 22 CB LEU A 663 3.782 15.528 6.380 1.00 0.00 C ATOM 23 CG LEU A 663 4.869 16.595 6.211 1.00 0.00 C ATOM 24 CD1 LEU A 663 6.145 16.147 6.929 1.00 0.00 C ATOM 25 CD2 LEU A 663 5.166 16.790 4.722 1.00 0.00 C ATOM 0 H LEU A 663 4.293 15.613 8.755 1.00 0.00 H new ATOM 0 HA LEU A 663 2.270 16.962 7.042 1.00 0.00 H new ATOM 0 HB2 LEU A 663 4.223 14.599 6.742 1.00 0.00 H new ATOM 0 HB3 LEU A 663 3.321 15.308 5.417 1.00 0.00 H new ATOM 0 HG LEU A 663 4.522 17.535 6.640 1.00 0.00 H new ATOM 0 HD11 LEU A 663 6.917 16.907 6.808 1.00 0.00 H new ATOM 0 HD12 LEU A 663 5.936 16.008 7.990 1.00 0.00 H new ATOM 0 HD13 LEU A 663 6.492 15.206 6.501 1.00 0.00 H new ATOM 0 HD21 LEU A 663 5.939 17.549 4.602 1.00 0.00 H new ATOM 0 HD22 LEU A 663 5.511 15.849 4.294 1.00 0.00 H new ATOM 0 HD23 LEU A 663 4.259 17.111 4.209 1.00 0.00 H new ATOM 37 N ASP A 664 0.384 15.464 7.696 1.00 0.00 N ATOM 38 CA ASP A 664 -0.764 14.521 7.834 1.00 0.00 C ATOM 39 C ASP A 664 -1.346 14.170 6.459 1.00 0.00 C ATOM 40 O ASP A 664 -2.392 13.559 6.359 1.00 0.00 O ATOM 41 CB ASP A 664 -1.796 15.277 8.673 1.00 0.00 C ATOM 42 CG ASP A 664 -1.344 15.307 10.134 1.00 0.00 C ATOM 43 OD1 ASP A 664 -1.689 14.389 10.859 1.00 0.00 O ATOM 44 OD2 ASP A 664 -0.660 16.248 10.502 1.00 0.00 O ATOM 0 H ASP A 664 0.144 16.453 7.769 1.00 0.00 H new ATOM 0 HA ASP A 664 -0.466 13.580 8.296 1.00 0.00 H new ATOM 0 HB2 ASP A 664 -1.912 16.293 8.296 1.00 0.00 H new ATOM 0 HB3 ASP A 664 -2.770 14.794 8.593 1.00 0.00 H new ATOM 49 N LYS A 665 -0.680 14.548 5.398 1.00 0.00 N ATOM 50 CA LYS A 665 -1.202 14.230 4.037 1.00 0.00 C ATOM 51 C LYS A 665 -0.953 12.755 3.706 1.00 0.00 C ATOM 52 O LYS A 665 -1.831 12.059 3.234 1.00 0.00 O ATOM 53 CB LYS A 665 -0.415 15.134 3.086 1.00 0.00 C ATOM 54 CG LYS A 665 -1.264 16.351 2.715 1.00 0.00 C ATOM 55 CD LYS A 665 -2.117 16.023 1.487 1.00 0.00 C ATOM 56 CE LYS A 665 -1.272 16.178 0.221 1.00 0.00 C ATOM 57 NZ LYS A 665 -1.886 15.250 -0.768 1.00 0.00 N ATOM 0 H LYS A 665 0.201 15.062 5.416 1.00 0.00 H new ATOM 0 HA LYS A 665 -2.276 14.396 3.959 1.00 0.00 H new ATOM 0 HB2 LYS A 665 0.513 15.456 3.559 1.00 0.00 H new ATOM 0 HB3 LYS A 665 -0.140 14.582 2.187 1.00 0.00 H new ATOM 0 HG2 LYS A 665 -1.904 16.630 3.552 1.00 0.00 H new ATOM 0 HG3 LYS A 665 -0.621 17.206 2.507 1.00 0.00 H new ATOM 0 HD2 LYS A 665 -2.500 15.005 1.559 1.00 0.00 H new ATOM 0 HD3 LYS A 665 -2.981 16.686 1.444 1.00 0.00 H new ATOM 0 HE2 LYS A 665 -1.287 17.206 -0.140 1.00 0.00 H new ATOM 0 HE3 LYS A 665 -0.229 15.921 0.409 1.00 0.00 H new ATOM 0 HZ1 LYS A 665 -1.360 15.300 -1.664 1.00 0.00 H new ATOM 0 HZ2 LYS A 665 -1.851 14.278 -0.400 1.00 0.00 H new ATOM 0 HZ3 LYS A 665 -2.876 15.523 -0.932 1.00 0.00 H new ATOM 71 N TRP A 666 0.237 12.276 3.952 1.00 0.00 N ATOM 72 CA TRP A 666 0.547 10.848 3.653 1.00 0.00 C ATOM 73 C TRP A 666 0.054 9.951 4.793 1.00 0.00 C ATOM 74 O TRP A 666 -0.454 8.870 4.568 1.00 0.00 O ATOM 75 CB TRP A 666 2.071 10.787 3.542 1.00 0.00 C ATOM 76 CG TRP A 666 2.514 11.582 2.357 1.00 0.00 C ATOM 77 CD1 TRP A 666 3.109 12.796 2.415 1.00 0.00 C ATOM 78 CD2 TRP A 666 2.411 11.243 0.944 1.00 0.00 C ATOM 79 NE1 TRP A 666 3.377 13.225 1.127 1.00 0.00 N ATOM 80 CE2 TRP A 666 2.965 12.302 0.185 1.00 0.00 C ATOM 81 CE3 TRP A 666 1.896 10.131 0.253 1.00 0.00 C ATOM 82 CZ2 TRP A 666 3.006 12.259 -1.209 1.00 0.00 C ATOM 83 CZ3 TRP A 666 1.936 10.085 -1.150 1.00 0.00 C ATOM 84 CH2 TRP A 666 2.491 11.146 -1.879 1.00 0.00 C ATOM 0 H TRP A 666 1.009 12.813 4.348 1.00 0.00 H new ATOM 0 HA TRP A 666 0.059 10.501 2.742 1.00 0.00 H new ATOM 0 HB2 TRP A 666 2.529 11.180 4.450 1.00 0.00 H new ATOM 0 HB3 TRP A 666 2.398 9.752 3.443 1.00 0.00 H new ATOM 0 HD1 TRP A 666 3.337 13.341 3.319 1.00 0.00 H new ATOM 0 HE1 TRP A 666 3.824 14.114 0.901 1.00 0.00 H new ATOM 0 HE3 TRP A 666 1.467 9.308 0.805 1.00 0.00 H new ATOM 0 HZ2 TRP A 666 3.433 13.080 -1.766 1.00 0.00 H new ATOM 0 HZ3 TRP A 666 1.537 9.227 -1.670 1.00 0.00 H new ATOM 0 HH2 TRP A 666 2.521 11.103 -2.958 1.00 0.00 H new ATOM 95 N ALA A 667 0.199 10.395 6.014 1.00 0.00 N ATOM 96 CA ALA A 667 -0.262 9.570 7.170 1.00 0.00 C ATOM 97 C ALA A 667 -1.766 9.309 7.063 1.00 0.00 C ATOM 98 O ALA A 667 -2.254 8.267 7.457 1.00 0.00 O ATOM 99 CB ALA A 667 0.048 10.410 8.409 1.00 0.00 C ATOM 0 H ALA A 667 0.616 11.292 6.261 1.00 0.00 H new ATOM 0 HA ALA A 667 0.230 8.598 7.205 1.00 0.00 H new ATOM 0 HB1 ALA A 667 -0.263 9.869 9.303 1.00 0.00 H new ATOM 0 HB2 ALA A 667 1.119 10.605 8.458 1.00 0.00 H new ATOM 0 HB3 ALA A 667 -0.491 11.356 8.351 1.00 0.00 H new ATOM 105 N SER A 668 -2.503 10.247 6.530 1.00 0.00 N ATOM 106 CA SER A 668 -3.977 10.056 6.395 1.00 0.00 C ATOM 107 C SER A 668 -4.274 8.846 5.505 1.00 0.00 C ATOM 108 O SER A 668 -5.266 8.166 5.680 1.00 0.00 O ATOM 109 CB SER A 668 -4.487 11.340 5.742 1.00 0.00 C ATOM 110 OG SER A 668 -4.618 12.351 6.732 1.00 0.00 O ATOM 0 H SER A 668 -2.148 11.138 6.182 1.00 0.00 H new ATOM 0 HA SER A 668 -4.458 9.870 7.355 1.00 0.00 H new ATOM 0 HB2 SER A 668 -3.797 11.665 4.964 1.00 0.00 H new ATOM 0 HB3 SER A 668 -5.448 11.160 5.261 1.00 0.00 H new ATOM 0 HG SER A 668 -4.056 13.118 6.493 1.00 0.00 H new ATOM 116 N LEU A 669 -3.421 8.572 4.553 1.00 0.00 N ATOM 117 CA LEU A 669 -3.659 7.404 3.656 1.00 0.00 C ATOM 118 C LEU A 669 -3.283 6.104 4.367 1.00 0.00 C ATOM 119 O LEU A 669 -4.083 5.195 4.480 1.00 0.00 O ATOM 120 CB LEU A 669 -2.756 7.634 2.442 1.00 0.00 C ATOM 121 CG LEU A 669 -3.520 7.272 1.168 1.00 0.00 C ATOM 122 CD1 LEU A 669 -2.944 8.050 -0.016 1.00 0.00 C ATOM 123 CD2 LEU A 669 -3.390 5.770 0.903 1.00 0.00 C ATOM 0 H LEU A 669 -2.573 9.105 4.359 1.00 0.00 H new ATOM 0 HA LEU A 669 -4.707 7.317 3.369 1.00 0.00 H new ATOM 0 HB2 LEU A 669 -2.436 8.675 2.404 1.00 0.00 H new ATOM 0 HB3 LEU A 669 -1.855 7.026 2.524 1.00 0.00 H new ATOM 0 HG LEU A 669 -4.572 7.530 1.293 1.00 0.00 H new ATOM 0 HD11 LEU A 669 -3.490 7.790 -0.923 1.00 0.00 H new ATOM 0 HD12 LEU A 669 -3.039 9.120 0.171 1.00 0.00 H new ATOM 0 HD13 LEU A 669 -1.892 7.796 -0.141 1.00 0.00 H new ATOM 0 HD21 LEU A 669 -3.935 5.512 -0.005 1.00 0.00 H new ATOM 0 HD22 LEU A 669 -2.338 5.512 0.781 1.00 0.00 H new ATOM 0 HD23 LEU A 669 -3.804 5.215 1.745 1.00 0.00 H new ATOM 135 N TRP A 670 -2.075 6.000 4.860 1.00 0.00 N ATOM 136 CA TRP A 670 -1.667 4.745 5.560 1.00 0.00 C ATOM 137 C TRP A 670 -2.778 4.301 6.518 1.00 0.00 C ATOM 138 O TRP A 670 -2.969 3.124 6.756 1.00 0.00 O ATOM 139 CB TRP A 670 -0.391 5.099 6.327 1.00 0.00 C ATOM 140 CG TRP A 670 0.668 5.541 5.365 1.00 0.00 C ATOM 141 CD1 TRP A 670 1.456 6.628 5.529 1.00 0.00 C ATOM 142 CD2 TRP A 670 1.070 4.931 4.101 1.00 0.00 C ATOM 143 NE1 TRP A 670 2.313 6.728 4.449 1.00 0.00 N ATOM 144 CE2 TRP A 670 2.114 5.706 3.542 1.00 0.00 C ATOM 145 CE3 TRP A 670 0.637 3.795 3.392 1.00 0.00 C ATOM 146 CZ2 TRP A 670 2.706 5.367 2.325 1.00 0.00 C ATOM 147 CZ3 TRP A 670 1.231 3.452 2.167 1.00 0.00 C ATOM 148 CH2 TRP A 670 2.263 4.237 1.633 1.00 0.00 C ATOM 0 H TRP A 670 -1.358 6.724 4.809 1.00 0.00 H new ATOM 0 HA TRP A 670 -1.494 3.921 4.867 1.00 0.00 H new ATOM 0 HB2 TRP A 670 -0.596 5.891 7.047 1.00 0.00 H new ATOM 0 HB3 TRP A 670 -0.044 4.235 6.894 1.00 0.00 H new ATOM 0 HD1 TRP A 670 1.421 7.308 6.368 1.00 0.00 H new ATOM 0 HE1 TRP A 670 3.007 7.466 4.336 1.00 0.00 H new ATOM 0 HE3 TRP A 670 -0.157 3.183 3.793 1.00 0.00 H new ATOM 0 HZ2 TRP A 670 3.502 5.974 1.920 1.00 0.00 H new ATOM 0 HZ3 TRP A 670 0.891 2.578 1.632 1.00 0.00 H new ATOM 0 HH2 TRP A 670 2.714 3.969 0.689 1.00 0.00 H new ATOM 159 N ASN A 671 -3.544 5.232 7.032 1.00 0.00 N ATOM 160 CA ASN A 671 -4.675 4.851 7.925 1.00 0.00 C ATOM 161 C ASN A 671 -5.639 3.981 7.117 1.00 0.00 C ATOM 162 O ASN A 671 -6.108 2.956 7.572 1.00 0.00 O ATOM 163 CB ASN A 671 -5.337 6.168 8.332 1.00 0.00 C ATOM 164 CG ASN A 671 -4.349 7.014 9.139 1.00 0.00 C ATOM 165 OD1 ASN A 671 -4.238 8.205 8.928 1.00 0.00 O ATOM 166 ND2 ASN A 671 -3.624 6.445 10.064 1.00 0.00 N ATOM 0 H ASN A 671 -3.434 6.233 6.871 1.00 0.00 H new ATOM 0 HA ASN A 671 -4.363 4.290 8.806 1.00 0.00 H new ATOM 0 HB2 ASN A 671 -5.658 6.714 7.445 1.00 0.00 H new ATOM 0 HB3 ASN A 671 -6.230 5.969 8.925 1.00 0.00 H new ATOM 0 HD21 ASN A 671 -2.965 7.001 10.609 1.00 0.00 H new ATOM 0 HD22 ASN A 671 -3.717 5.445 10.242 1.00 0.00 H new ATOM 173 N TRP A 672 -5.897 4.374 5.895 1.00 0.00 N ATOM 174 CA TRP A 672 -6.787 3.565 5.016 1.00 0.00 C ATOM 175 C TRP A 672 -6.087 2.239 4.710 1.00 0.00 C ATOM 176 O TRP A 672 -6.716 1.238 4.427 1.00 0.00 O ATOM 177 CB TRP A 672 -6.982 4.420 3.741 1.00 0.00 C ATOM 178 CG TRP A 672 -6.195 3.868 2.575 1.00 0.00 C ATOM 179 CD1 TRP A 672 -4.850 3.714 2.539 1.00 0.00 C ATOM 180 CD2 TRP A 672 -6.685 3.415 1.278 1.00 0.00 C ATOM 181 NE1 TRP A 672 -4.486 3.184 1.323 1.00 0.00 N ATOM 182 CE2 TRP A 672 -5.579 2.984 0.504 1.00 0.00 C ATOM 183 CE3 TRP A 672 -7.965 3.332 0.706 1.00 0.00 C ATOM 184 CZ2 TRP A 672 -5.740 2.490 -0.789 1.00 0.00 C ATOM 185 CZ3 TRP A 672 -8.131 2.835 -0.598 1.00 0.00 C ATOM 186 CH2 TRP A 672 -7.020 2.415 -1.343 1.00 0.00 C ATOM 0 H TRP A 672 -5.527 5.224 5.469 1.00 0.00 H new ATOM 0 HA TRP A 672 -7.751 3.327 5.466 1.00 0.00 H new ATOM 0 HB2 TRP A 672 -8.041 4.453 3.483 1.00 0.00 H new ATOM 0 HB3 TRP A 672 -6.670 5.445 3.939 1.00 0.00 H new ATOM 0 HD1 TRP A 672 -4.170 3.967 3.339 1.00 0.00 H new ATOM 0 HE1 TRP A 672 -3.525 2.965 1.059 1.00 0.00 H new ATOM 0 HE3 TRP A 672 -8.827 3.652 1.272 1.00 0.00 H new ATOM 0 HZ2 TRP A 672 -4.881 2.167 -1.359 1.00 0.00 H new ATOM 0 HZ3 TRP A 672 -9.120 2.776 -1.029 1.00 0.00 H new ATOM 0 HH2 TRP A 672 -7.154 2.034 -2.345 1.00 0.00 H new ATOM 197 N PHE A 673 -4.779 2.241 4.760 1.00 0.00 N ATOM 198 CA PHE A 673 -4.013 0.995 4.466 1.00 0.00 C ATOM 199 C PHE A 673 -3.852 0.145 5.729 1.00 0.00 C ATOM 200 O PHE A 673 -2.784 -0.365 6.008 1.00 0.00 O ATOM 201 CB PHE A 673 -2.648 1.478 3.975 1.00 0.00 C ATOM 202 CG PHE A 673 -2.241 0.707 2.741 1.00 0.00 C ATOM 203 CD1 PHE A 673 -2.325 -0.691 2.726 1.00 0.00 C ATOM 204 CD2 PHE A 673 -1.777 1.391 1.611 1.00 0.00 C ATOM 205 CE1 PHE A 673 -1.946 -1.403 1.582 1.00 0.00 C ATOM 206 CE2 PHE A 673 -1.398 0.679 0.467 1.00 0.00 C ATOM 207 CZ PHE A 673 -1.483 -0.718 0.452 1.00 0.00 C ATOM 0 H PHE A 673 -4.209 3.054 4.992 1.00 0.00 H new ATOM 0 HA PHE A 673 -4.521 0.370 3.731 1.00 0.00 H new ATOM 0 HB2 PHE A 673 -2.689 2.544 3.751 1.00 0.00 H new ATOM 0 HB3 PHE A 673 -1.902 1.346 4.759 1.00 0.00 H new ATOM 0 HD1 PHE A 673 -2.682 -1.220 3.597 1.00 0.00 H new ATOM 0 HD2 PHE A 673 -1.711 2.469 1.622 1.00 0.00 H new ATOM 0 HE1 PHE A 673 -2.011 -2.481 1.571 1.00 0.00 H new ATOM 0 HE2 PHE A 673 -1.040 1.208 -0.404 1.00 0.00 H new ATOM 0 HZ PHE A 673 -1.192 -1.267 -0.431 1.00 0.00 H new ATOM 217 N ASN A 674 -4.903 -0.028 6.486 1.00 0.00 N ATOM 218 CA ASN A 674 -4.802 -0.863 7.718 1.00 0.00 C ATOM 219 C ASN A 674 -4.956 -2.346 7.357 1.00 0.00 C ATOM 220 O ASN A 674 -5.007 -3.203 8.218 1.00 0.00 O ATOM 221 CB ASN A 674 -5.961 -0.403 8.605 1.00 0.00 C ATOM 222 CG ASN A 674 -5.706 -0.831 10.053 1.00 0.00 C ATOM 223 OD1 ASN A 674 -4.651 -1.346 10.370 1.00 0.00 O ATOM 224 ND2 ASN A 674 -6.633 -0.637 10.950 1.00 0.00 N ATOM 0 H ASN A 674 -5.824 0.371 6.305 1.00 0.00 H new ATOM 0 HA ASN A 674 -3.840 -0.752 8.219 1.00 0.00 H new ATOM 0 HB2 ASN A 674 -6.066 0.680 8.549 1.00 0.00 H new ATOM 0 HB3 ASN A 674 -6.897 -0.833 8.248 1.00 0.00 H new ATOM 0 HD21 ASN A 674 -6.473 -0.917 11.918 1.00 0.00 H new ATOM 0 HD22 ASN A 674 -7.518 -0.205 10.684 1.00 0.00 H new ATOM 231 N ILE A 675 -5.035 -2.651 6.087 1.00 0.00 N ATOM 232 CA ILE A 675 -5.191 -4.063 5.652 1.00 0.00 C ATOM 233 C ILE A 675 -3.861 -4.806 5.739 1.00 0.00 C ATOM 234 O ILE A 675 -3.816 -5.981 6.056 1.00 0.00 O ATOM 235 CB ILE A 675 -5.650 -3.969 4.194 1.00 0.00 C ATOM 236 CG1 ILE A 675 -4.508 -3.441 3.311 1.00 0.00 C ATOM 237 CG2 ILE A 675 -6.835 -3.015 4.100 1.00 0.00 C ATOM 238 CD1 ILE A 675 -4.979 -3.345 1.856 1.00 0.00 C ATOM 0 H ILE A 675 -4.997 -1.971 5.328 1.00 0.00 H new ATOM 0 HA ILE A 675 -5.896 -4.609 6.279 1.00 0.00 H new ATOM 0 HB ILE A 675 -5.940 -4.961 3.849 1.00 0.00 H new ATOM 0 HG12 ILE A 675 -4.186 -2.461 3.664 1.00 0.00 H new ATOM 0 HG13 ILE A 675 -3.646 -4.104 3.381 1.00 0.00 H new ATOM 0 HG21 ILE A 675 -7.165 -2.945 3.063 1.00 0.00 H new ATOM 0 HG22 ILE A 675 -7.653 -3.389 4.717 1.00 0.00 H new ATOM 0 HG23 ILE A 675 -6.536 -2.028 4.453 1.00 0.00 H new ATOM 0 HD11 ILE A 675 -4.166 -2.970 1.234 1.00 0.00 H new ATOM 0 HD12 ILE A 675 -5.279 -4.332 1.505 1.00 0.00 H new ATOM 0 HD13 ILE A 675 -5.828 -2.664 1.792 1.00 0.00 H new ATOM 250 N THR A 676 -2.767 -4.153 5.448 1.00 0.00 N ATOM 251 CA THR A 676 -1.460 -4.876 5.483 1.00 0.00 C ATOM 252 C THR A 676 -1.376 -5.732 6.741 1.00 0.00 C ATOM 253 O THR A 676 -0.752 -6.775 6.752 1.00 0.00 O ATOM 254 CB THR A 676 -0.379 -3.792 5.468 1.00 0.00 C ATOM 255 OG1 THR A 676 -0.506 -2.987 6.631 1.00 0.00 O ATOM 256 CG2 THR A 676 -0.538 -2.920 4.221 1.00 0.00 C ATOM 0 H THR A 676 -2.720 -3.167 5.192 1.00 0.00 H new ATOM 0 HA THR A 676 -1.338 -5.550 4.635 1.00 0.00 H new ATOM 0 HB THR A 676 0.605 -4.261 5.453 1.00 0.00 H new ATOM 0 HG1 THR A 676 0.186 -2.293 6.626 1.00 0.00 H new ATOM 0 HG21 THR A 676 0.233 -2.150 4.215 1.00 0.00 H new ATOM 0 HG22 THR A 676 -0.440 -3.539 3.329 1.00 0.00 H new ATOM 0 HG23 THR A 676 -1.521 -2.449 4.229 1.00 0.00 H new ATOM 264 N ASN A 677 -2.067 -5.351 7.775 1.00 0.00 N ATOM 265 CA ASN A 677 -2.098 -6.205 8.984 1.00 0.00 C ATOM 266 C ASN A 677 -2.765 -7.514 8.568 1.00 0.00 C ATOM 267 O ASN A 677 -2.301 -8.595 8.857 1.00 0.00 O ATOM 268 CB ASN A 677 -2.977 -5.448 9.970 1.00 0.00 C ATOM 269 CG ASN A 677 -2.375 -5.537 11.374 1.00 0.00 C ATOM 270 OD1 ASN A 677 -2.941 -6.157 12.252 1.00 0.00 O ATOM 271 ND2 ASN A 677 -1.243 -4.938 11.624 1.00 0.00 N ATOM 0 H ASN A 677 -2.609 -4.489 7.833 1.00 0.00 H new ATOM 0 HA ASN A 677 -1.121 -6.418 9.418 1.00 0.00 H new ATOM 0 HB2 ASN A 677 -3.064 -4.405 9.667 1.00 0.00 H new ATOM 0 HB3 ASN A 677 -3.984 -5.865 9.969 1.00 0.00 H new ATOM 0 HD21 ASN A 677 -0.833 -4.990 12.557 1.00 0.00 H new ATOM 0 HD22 ASN A 677 -0.768 -4.417 10.887 1.00 0.00 H new ATOM 278 N TRP A 678 -3.836 -7.389 7.826 1.00 0.00 N ATOM 279 CA TRP A 678 -4.568 -8.582 7.312 1.00 0.00 C ATOM 280 C TRP A 678 -3.611 -9.458 6.527 1.00 0.00 C ATOM 281 O TRP A 678 -3.790 -10.660 6.399 1.00 0.00 O ATOM 282 CB TRP A 678 -5.650 -7.987 6.393 1.00 0.00 C ATOM 283 CG TRP A 678 -5.211 -7.902 4.941 1.00 0.00 C ATOM 284 CD1 TRP A 678 -4.078 -7.339 4.459 1.00 0.00 C ATOM 285 CD2 TRP A 678 -5.926 -8.372 3.783 1.00 0.00 C ATOM 286 NE1 TRP A 678 -4.070 -7.431 3.087 1.00 0.00 N ATOM 287 CE2 TRP A 678 -5.195 -8.068 2.617 1.00 0.00 C ATOM 288 CE3 TRP A 678 -7.131 -9.026 3.656 1.00 0.00 C ATOM 289 CZ2 TRP A 678 -5.668 -8.412 1.350 1.00 0.00 C ATOM 290 CZ3 TRP A 678 -7.625 -9.381 2.395 1.00 0.00 C ATOM 291 CH2 TRP A 678 -6.894 -9.073 1.238 1.00 0.00 C ATOM 0 H TRP A 678 -4.240 -6.494 7.551 1.00 0.00 H new ATOM 0 HA TRP A 678 -4.996 -9.204 8.098 1.00 0.00 H new ATOM 0 HB2 TRP A 678 -6.551 -8.596 6.460 1.00 0.00 H new ATOM 0 HB3 TRP A 678 -5.912 -6.990 6.747 1.00 0.00 H new ATOM 0 HD1 TRP A 678 -3.301 -6.888 5.059 1.00 0.00 H new ATOM 0 HE1 TRP A 678 -3.323 -7.072 2.492 1.00 0.00 H new ATOM 0 HE3 TRP A 678 -7.702 -9.268 4.540 1.00 0.00 H new ATOM 0 HZ2 TRP A 678 -5.094 -8.171 0.468 1.00 0.00 H new ATOM 0 HZ3 TRP A 678 -8.572 -9.894 2.313 1.00 0.00 H new ATOM 0 HH2 TRP A 678 -7.277 -9.345 0.266 1.00 0.00 H new ATOM 302 N LEU A 679 -2.588 -8.860 6.005 1.00 0.00 N ATOM 303 CA LEU A 679 -1.606 -9.645 5.217 1.00 0.00 C ATOM 304 C LEU A 679 -1.094 -10.864 6.008 1.00 0.00 C ATOM 305 O LEU A 679 -0.400 -11.701 5.461 1.00 0.00 O ATOM 306 CB LEU A 679 -0.460 -8.678 4.918 1.00 0.00 C ATOM 307 CG LEU A 679 0.319 -9.170 3.696 1.00 0.00 C ATOM 308 CD1 LEU A 679 -0.487 -8.884 2.428 1.00 0.00 C ATOM 309 CD2 LEU A 679 1.661 -8.439 3.622 1.00 0.00 C ATOM 0 H LEU A 679 -2.387 -7.863 6.088 1.00 0.00 H new ATOM 0 HA LEU A 679 -2.056 -10.042 4.307 1.00 0.00 H new ATOM 0 HB2 LEU A 679 -0.853 -7.678 4.733 1.00 0.00 H new ATOM 0 HB3 LEU A 679 0.203 -8.606 5.780 1.00 0.00 H new ATOM 0 HG LEU A 679 0.492 -10.243 3.782 1.00 0.00 H new ATOM 0 HD11 LEU A 679 0.068 -9.234 1.558 1.00 0.00 H new ATOM 0 HD12 LEU A 679 -1.444 -9.402 2.481 1.00 0.00 H new ATOM 0 HD13 LEU A 679 -0.659 -7.811 2.341 1.00 0.00 H new ATOM 0 HD21 LEU A 679 2.218 -8.788 2.752 1.00 0.00 H new ATOM 0 HD22 LEU A 679 1.487 -7.367 3.535 1.00 0.00 H new ATOM 0 HD23 LEU A 679 2.236 -8.641 4.526 1.00 0.00 H new ATOM 321 N TRP A 680 -1.421 -10.995 7.282 1.00 0.00 N ATOM 322 CA TRP A 680 -0.921 -12.183 8.032 1.00 0.00 C ATOM 323 C TRP A 680 -1.420 -13.475 7.385 1.00 0.00 C ATOM 324 O TRP A 680 -0.930 -14.547 7.687 1.00 0.00 O ATOM 325 CB TRP A 680 -1.417 -12.076 9.489 1.00 0.00 C ATOM 326 CG TRP A 680 -2.831 -11.588 9.580 1.00 0.00 C ATOM 327 CD1 TRP A 680 -3.200 -10.438 10.178 1.00 0.00 C ATOM 328 CD2 TRP A 680 -4.065 -12.218 9.118 1.00 0.00 C ATOM 329 NE1 TRP A 680 -4.567 -10.296 10.081 1.00 0.00 N ATOM 330 CE2 TRP A 680 -5.149 -11.369 9.442 1.00 0.00 C ATOM 331 CE3 TRP A 680 -4.346 -13.417 8.448 1.00 0.00 C ATOM 332 CZ2 TRP A 680 -6.464 -11.701 9.113 1.00 0.00 C ATOM 333 CZ3 TRP A 680 -5.667 -13.759 8.116 1.00 0.00 C ATOM 334 CH2 TRP A 680 -6.724 -12.901 8.447 1.00 0.00 C ATOM 0 H TRP A 680 -1.998 -10.344 7.815 1.00 0.00 H new ATOM 0 HA TRP A 680 0.169 -12.206 8.012 1.00 0.00 H new ATOM 0 HB2 TRP A 680 -1.342 -13.052 9.968 1.00 0.00 H new ATOM 0 HB3 TRP A 680 -0.766 -11.399 10.042 1.00 0.00 H new ATOM 0 HD1 TRP A 680 -2.531 -9.739 10.657 1.00 0.00 H new ATOM 0 HE1 TRP A 680 -5.085 -9.494 10.439 1.00 0.00 H new ATOM 0 HE3 TRP A 680 -3.539 -14.084 8.185 1.00 0.00 H new ATOM 0 HZ2 TRP A 680 -7.274 -11.035 9.371 1.00 0.00 H new ATOM 0 HZ3 TRP A 680 -5.869 -14.688 7.603 1.00 0.00 H new ATOM 0 HH2 TRP A 680 -7.738 -13.167 8.188 1.00 0.00 H new ATOM 345 N TYR A 681 -2.391 -13.403 6.503 1.00 0.00 N ATOM 346 CA TYR A 681 -2.885 -14.667 5.872 1.00 0.00 C ATOM 347 C TYR A 681 -1.775 -15.322 5.042 1.00 0.00 C ATOM 348 O TYR A 681 -1.860 -16.480 4.685 1.00 0.00 O ATOM 349 CB TYR A 681 -4.083 -14.280 4.997 1.00 0.00 C ATOM 350 CG TYR A 681 -3.680 -13.281 3.939 1.00 0.00 C ATOM 351 CD1 TYR A 681 -2.865 -13.670 2.867 1.00 0.00 C ATOM 352 CD2 TYR A 681 -4.139 -11.964 4.023 1.00 0.00 C ATOM 353 CE1 TYR A 681 -2.509 -12.739 1.886 1.00 0.00 C ATOM 354 CE2 TYR A 681 -3.781 -11.034 3.043 1.00 0.00 C ATOM 355 CZ TYR A 681 -2.967 -11.421 1.975 1.00 0.00 C ATOM 356 OH TYR A 681 -2.616 -10.501 1.007 1.00 0.00 O ATOM 0 H TYR A 681 -2.852 -12.545 6.199 1.00 0.00 H new ATOM 0 HA TYR A 681 -3.182 -15.397 6.625 1.00 0.00 H new ATOM 0 HB2 TYR A 681 -4.495 -15.171 4.523 1.00 0.00 H new ATOM 0 HB3 TYR A 681 -4.871 -13.857 5.620 1.00 0.00 H new ATOM 0 HD1 TYR A 681 -2.512 -14.688 2.799 1.00 0.00 H new ATOM 0 HD2 TYR A 681 -4.771 -11.664 4.846 1.00 0.00 H new ATOM 0 HE1 TYR A 681 -1.881 -13.038 1.060 1.00 0.00 H new ATOM 0 HE2 TYR A 681 -4.134 -10.015 3.111 1.00 0.00 H new ATOM 0 HH TYR A 681 -3.196 -9.714 1.077 1.00 0.00 H new ATOM 366 N ILE A 682 -0.727 -14.596 4.741 1.00 0.00 N ATOM 367 CA ILE A 682 0.389 -15.192 3.946 1.00 0.00 C ATOM 368 C ILE A 682 1.274 -16.044 4.862 1.00 0.00 C ATOM 369 O ILE A 682 1.599 -17.174 4.552 1.00 0.00 O ATOM 370 CB ILE A 682 1.167 -13.990 3.386 1.00 0.00 C ATOM 371 CG1 ILE A 682 0.535 -13.549 2.061 1.00 0.00 C ATOM 372 CG2 ILE A 682 2.631 -14.373 3.138 1.00 0.00 C ATOM 373 CD1 ILE A 682 0.377 -12.027 2.048 1.00 0.00 C ATOM 0 H ILE A 682 -0.597 -13.621 5.010 1.00 0.00 H new ATOM 0 HA ILE A 682 0.037 -15.844 3.147 1.00 0.00 H new ATOM 0 HB ILE A 682 1.127 -13.176 4.110 1.00 0.00 H new ATOM 0 HG12 ILE A 682 1.159 -13.867 1.226 1.00 0.00 H new ATOM 0 HG13 ILE A 682 -0.436 -14.027 1.933 1.00 0.00 H new ATOM 0 HG21 ILE A 682 3.170 -13.513 2.742 1.00 0.00 H new ATOM 0 HG22 ILE A 682 3.089 -14.687 4.076 1.00 0.00 H new ATOM 0 HG23 ILE A 682 2.676 -15.192 2.420 1.00 0.00 H new ATOM 0 HD11 ILE A 682 -0.072 -11.716 1.105 1.00 0.00 H new ATOM 0 HD12 ILE A 682 -0.265 -11.721 2.874 1.00 0.00 H new ATOM 0 HD13 ILE A 682 1.355 -11.559 2.155 1.00 0.00 H new ATOM 385 N LYS A 683 1.666 -15.508 5.987 1.00 0.00 N ATOM 386 CA LYS A 683 2.530 -16.284 6.926 1.00 0.00 C ATOM 387 C LYS A 683 1.666 -17.117 7.878 1.00 0.00 C ATOM 388 O LYS A 683 0.515 -16.760 8.068 1.00 0.00 O ATOM 389 CB LYS A 683 3.329 -15.231 7.701 1.00 0.00 C ATOM 390 CG LYS A 683 2.375 -14.279 8.431 1.00 0.00 C ATOM 391 CD LYS A 683 3.099 -13.626 9.611 1.00 0.00 C ATOM 392 CE LYS A 683 2.399 -14.004 10.919 1.00 0.00 C ATOM 393 NZ LYS A 683 3.097 -15.234 11.385 1.00 0.00 N ATOM 394 OXT LYS A 683 2.171 -18.098 8.398 1.00 0.00 O ATOM 0 H LYS A 683 1.426 -14.566 6.297 1.00 0.00 H new ATOM 0 HA LYS A 683 3.183 -16.981 6.402 1.00 0.00 H new ATOM 0 HB2 LYS A 683 3.988 -15.719 8.419 1.00 0.00 H new ATOM 0 HB3 LYS A 683 3.964 -14.668 7.017 1.00 0.00 H new ATOM 0 HG2 LYS A 683 2.015 -13.513 7.744 1.00 0.00 H new ATOM 0 HG3 LYS A 683 1.501 -14.826 8.786 1.00 0.00 H new ATOM 0 HD2 LYS A 683 4.139 -13.951 9.637 1.00 0.00 H new ATOM 0 HD3 LYS A 683 3.106 -12.543 9.491 1.00 0.00 H new ATOM 0 HE2 LYS A 683 2.476 -13.203 11.654 1.00 0.00 H new ATOM 0 HE3 LYS A 683 1.337 -14.189 10.760 1.00 0.00 H new ATOM 0 HZ1 LYS A 683 2.674 -15.556 12.279 1.00 0.00 H new ATOM 0 HZ2 LYS A 683 3.001 -15.981 10.668 1.00 0.00 H new ATOM 0 HZ3 LYS A 683 4.105 -15.026 11.535 1.00 0.00 H new TER 408 LYS A 683