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= 1.19 K(o=1.2,f=-0.32) USER MOD Single : A 674 ASN : amide:sc= -0.0857 K(o=-0.086,f=-2.3!) USER MOD Single : A 676 THR OG1 : rot -81:sc= 0.732 USER MOD Single : A 677 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 681 TYR OH : rot 165:sc= -0.383 USER MOD Single : A 683 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 662 10.778 11.435 8.503 1.00 0.00 N ATOM 2 CA GLU A 662 9.395 11.085 8.939 1.00 0.00 C ATOM 3 C GLU A 662 8.367 11.760 8.028 1.00 0.00 C ATOM 4 O GLU A 662 8.361 12.965 7.869 1.00 0.00 O ATOM 5 CB GLU A 662 9.280 11.621 10.366 1.00 0.00 C ATOM 6 CG GLU A 662 10.222 10.838 11.284 1.00 0.00 C ATOM 7 CD GLU A 662 9.559 10.639 12.649 1.00 0.00 C ATOM 8 OE1 GLU A 662 8.883 11.551 13.094 1.00 0.00 O ATOM 9 OE2 GLU A 662 9.739 9.579 13.224 1.00 0.00 O ATOM 0 HA GLU A 662 9.207 10.012 8.891 1.00 0.00 H new ATOM 0 HB2 GLU A 662 9.531 12.681 10.389 1.00 0.00 H new ATOM 0 HB3 GLU A 662 8.253 11.529 10.718 1.00 0.00 H new ATOM 0 HG2 GLU A 662 10.460 9.872 10.839 1.00 0.00 H new ATOM 0 HG3 GLU A 662 11.163 11.375 11.400 1.00 0.00 H new ATOM 18 N LEU A 663 7.497 10.991 7.429 1.00 0.00 N ATOM 19 CA LEU A 663 6.467 11.586 6.527 1.00 0.00 C ATOM 20 C LEU A 663 5.063 11.202 7.001 1.00 0.00 C ATOM 21 O LEU A 663 4.633 10.075 6.847 1.00 0.00 O ATOM 22 CB LEU A 663 6.747 10.985 5.151 1.00 0.00 C ATOM 23 CG LEU A 663 7.493 12.003 4.287 1.00 0.00 C ATOM 24 CD1 LEU A 663 8.502 11.274 3.397 1.00 0.00 C ATOM 25 CD2 LEU A 663 6.490 12.755 3.408 1.00 0.00 C ATOM 0 H LEU A 663 7.455 9.976 7.525 1.00 0.00 H new ATOM 0 HA LEU A 663 6.513 12.675 6.513 1.00 0.00 H new ATOM 0 HB2 LEU A 663 7.340 10.077 5.254 1.00 0.00 H new ATOM 0 HB3 LEU A 663 5.811 10.701 4.670 1.00 0.00 H new ATOM 0 HG LEU A 663 8.018 12.710 4.929 1.00 0.00 H new ATOM 0 HD11 LEU A 663 9.034 11.999 2.781 1.00 0.00 H new ATOM 0 HD12 LEU A 663 9.215 10.735 4.021 1.00 0.00 H new ATOM 0 HD13 LEU A 663 7.977 10.568 2.754 1.00 0.00 H new ATOM 0 HD21 LEU A 663 7.020 13.481 2.791 1.00 0.00 H new ATOM 0 HD22 LEU A 663 5.966 12.047 2.766 1.00 0.00 H new ATOM 0 HD23 LEU A 663 5.769 13.273 4.040 1.00 0.00 H new ATOM 37 N ASP A 664 4.347 12.132 7.573 1.00 0.00 N ATOM 38 CA ASP A 664 2.968 11.826 8.055 1.00 0.00 C ATOM 39 C ASP A 664 1.945 12.020 6.928 1.00 0.00 C ATOM 40 O ASP A 664 0.751 11.989 7.156 1.00 0.00 O ATOM 41 CB ASP A 664 2.715 12.825 9.184 1.00 0.00 C ATOM 42 CG ASP A 664 3.162 12.217 10.515 1.00 0.00 C ATOM 43 OD1 ASP A 664 4.196 11.572 10.531 1.00 0.00 O ATOM 44 OD2 ASP A 664 2.460 12.407 11.495 1.00 0.00 O ATOM 0 H ASP A 664 4.657 13.091 7.728 1.00 0.00 H new ATOM 0 HA ASP A 664 2.872 10.793 8.389 1.00 0.00 H new ATOM 0 HB2 ASP A 664 3.259 13.750 8.994 1.00 0.00 H new ATOM 0 HB3 ASP A 664 1.656 13.081 9.227 1.00 0.00 H new ATOM 49 N LYS A 665 2.398 12.215 5.716 1.00 0.00 N ATOM 50 CA LYS A 665 1.444 12.407 4.584 1.00 0.00 C ATOM 51 C LYS A 665 0.838 11.064 4.173 1.00 0.00 C ATOM 52 O LYS A 665 -0.362 10.931 4.032 1.00 0.00 O ATOM 53 CB LYS A 665 2.288 12.984 3.447 1.00 0.00 C ATOM 54 CG LYS A 665 1.383 13.327 2.260 1.00 0.00 C ATOM 55 CD LYS A 665 2.114 13.013 0.953 1.00 0.00 C ATOM 56 CE LYS A 665 2.843 14.266 0.460 1.00 0.00 C ATOM 57 NZ LYS A 665 4.080 13.758 -0.195 1.00 0.00 N ATOM 0 H LYS A 665 3.385 12.249 5.462 1.00 0.00 H new ATOM 0 HA LYS A 665 0.615 13.063 4.849 1.00 0.00 H new ATOM 0 HB2 LYS A 665 2.813 13.877 3.787 1.00 0.00 H new ATOM 0 HB3 LYS A 665 3.047 12.264 3.142 1.00 0.00 H new ATOM 0 HG2 LYS A 665 0.457 12.755 2.318 1.00 0.00 H new ATOM 0 HG3 LYS A 665 1.108 14.381 2.291 1.00 0.00 H new ATOM 0 HD2 LYS A 665 2.826 12.203 1.108 1.00 0.00 H new ATOM 0 HD3 LYS A 665 1.404 12.673 0.200 1.00 0.00 H new ATOM 0 HE2 LYS A 665 2.228 14.830 -0.241 1.00 0.00 H new ATOM 0 HE3 LYS A 665 3.080 14.936 1.287 1.00 0.00 H new ATOM 0 HZ1 LYS A 665 4.634 14.559 -0.559 1.00 0.00 H new ATOM 0 HZ2 LYS A 665 4.648 13.231 0.498 1.00 0.00 H new ATOM 0 HZ3 LYS A 665 3.823 13.129 -0.982 1.00 0.00 H new ATOM 71 N TRP A 666 1.660 10.068 3.980 1.00 0.00 N ATOM 72 CA TRP A 666 1.136 8.730 3.577 1.00 0.00 C ATOM 73 C TRP A 666 0.332 8.109 4.722 1.00 0.00 C ATOM 74 O TRP A 666 -0.560 7.312 4.504 1.00 0.00 O ATOM 75 CB TRP A 666 2.379 7.892 3.277 1.00 0.00 C ATOM 76 CG TRP A 666 3.044 8.412 2.044 1.00 0.00 C ATOM 77 CD1 TRP A 666 4.262 9.001 2.007 1.00 0.00 C ATOM 78 CD2 TRP A 666 2.552 8.403 0.673 1.00 0.00 C ATOM 79 NE1 TRP A 666 4.548 9.354 0.701 1.00 0.00 N ATOM 80 CE2 TRP A 666 3.525 9.007 -0.159 1.00 0.00 C ATOM 81 CE3 TRP A 666 1.368 7.935 0.076 1.00 0.00 C ATOM 82 CZ2 TRP A 666 3.330 9.141 -1.534 1.00 0.00 C ATOM 83 CZ3 TRP A 666 1.167 8.068 -1.307 1.00 0.00 C ATOM 84 CH2 TRP A 666 2.147 8.670 -2.111 1.00 0.00 C ATOM 0 H TRP A 666 2.673 10.123 4.084 1.00 0.00 H new ATOM 0 HA TRP A 666 0.468 8.790 2.718 1.00 0.00 H new ATOM 0 HB2 TRP A 666 3.069 7.931 4.120 1.00 0.00 H new ATOM 0 HB3 TRP A 666 2.102 6.847 3.140 1.00 0.00 H new ATOM 0 HD1 TRP A 666 4.905 9.168 2.858 1.00 0.00 H new ATOM 0 HE1 TRP A 666 5.410 9.815 0.409 1.00 0.00 H new ATOM 0 HE3 TRP A 666 0.608 7.470 0.686 1.00 0.00 H new ATOM 0 HZ2 TRP A 666 4.087 9.605 -2.148 1.00 0.00 H new ATOM 0 HZ3 TRP A 666 0.253 7.705 -1.754 1.00 0.00 H new ATOM 0 HH2 TRP A 666 1.987 8.769 -3.175 1.00 0.00 H new ATOM 95 N ALA A 667 0.640 8.468 5.940 1.00 0.00 N ATOM 96 CA ALA A 667 -0.109 7.898 7.100 1.00 0.00 C ATOM 97 C ALA A 667 -1.606 8.190 6.957 1.00 0.00 C ATOM 98 O ALA A 667 -2.442 7.414 7.379 1.00 0.00 O ATOM 99 CB ALA A 667 0.459 8.609 8.330 1.00 0.00 C ATOM 0 H ALA A 667 1.377 9.130 6.183 1.00 0.00 H new ATOM 0 HA ALA A 667 0.000 6.816 7.169 1.00 0.00 H new ATOM 0 HB1 ALA A 667 -0.043 8.243 9.226 1.00 0.00 H new ATOM 0 HB2 ALA A 667 1.528 8.408 8.405 1.00 0.00 H new ATOM 0 HB3 ALA A 667 0.297 9.683 8.237 1.00 0.00 H new ATOM 105 N SER A 668 -1.949 9.301 6.362 1.00 0.00 N ATOM 106 CA SER A 668 -3.392 9.641 6.187 1.00 0.00 C ATOM 107 C SER A 668 -4.077 8.582 5.318 1.00 0.00 C ATOM 108 O SER A 668 -5.226 8.245 5.524 1.00 0.00 O ATOM 109 CB SER A 668 -3.400 10.998 5.483 1.00 0.00 C ATOM 110 OG SER A 668 -4.714 11.540 5.526 1.00 0.00 O ATOM 0 H SER A 668 -1.293 9.988 5.990 1.00 0.00 H new ATOM 0 HA SER A 668 -3.928 9.674 7.136 1.00 0.00 H new ATOM 0 HB2 SER A 668 -2.698 11.677 5.968 1.00 0.00 H new ATOM 0 HB3 SER A 668 -3.073 10.887 4.449 1.00 0.00 H new ATOM 0 HG SER A 668 -4.723 12.411 5.077 1.00 0.00 H new ATOM 116 N LEU A 669 -3.376 8.055 4.349 1.00 0.00 N ATOM 117 CA LEU A 669 -3.980 7.016 3.467 1.00 0.00 C ATOM 118 C LEU A 669 -3.972 5.661 4.178 1.00 0.00 C ATOM 119 O LEU A 669 -5.007 5.098 4.487 1.00 0.00 O ATOM 120 CB LEU A 669 -3.081 6.983 2.222 1.00 0.00 C ATOM 121 CG LEU A 669 -3.708 6.118 1.117 1.00 0.00 C ATOM 122 CD1 LEU A 669 -3.569 4.637 1.476 1.00 0.00 C ATOM 123 CD2 LEU A 669 -5.190 6.466 0.950 1.00 0.00 C ATOM 0 H LEU A 669 -2.410 8.300 4.131 1.00 0.00 H new ATOM 0 HA LEU A 669 -5.017 7.235 3.211 1.00 0.00 H new ATOM 0 HB2 LEU A 669 -2.927 7.997 1.853 1.00 0.00 H new ATOM 0 HB3 LEU A 669 -2.100 6.588 2.487 1.00 0.00 H new ATOM 0 HG LEU A 669 -3.188 6.315 0.180 1.00 0.00 H new ATOM 0 HD11 LEU A 669 -4.015 4.029 0.689 1.00 0.00 H new ATOM 0 HD12 LEU A 669 -2.513 4.384 1.576 1.00 0.00 H new ATOM 0 HD13 LEU A 669 -4.079 4.442 2.419 1.00 0.00 H new ATOM 0 HD21 LEU A 669 -5.623 5.847 0.164 1.00 0.00 H new ATOM 0 HD22 LEU A 669 -5.715 6.282 1.888 1.00 0.00 H new ATOM 0 HD23 LEU A 669 -5.289 7.517 0.679 1.00 0.00 H new ATOM 135 N TRP A 670 -2.810 5.131 4.447 1.00 0.00 N ATOM 136 CA TRP A 670 -2.739 3.807 5.134 1.00 0.00 C ATOM 137 C TRP A 670 -3.719 3.771 6.312 1.00 0.00 C ATOM 138 O TRP A 670 -4.220 2.725 6.677 1.00 0.00 O ATOM 139 CB TRP A 670 -1.293 3.675 5.620 1.00 0.00 C ATOM 140 CG TRP A 670 -0.356 3.806 4.459 1.00 0.00 C ATOM 141 CD1 TRP A 670 0.753 4.579 4.445 1.00 0.00 C ATOM 142 CD2 TRP A 670 -0.430 3.171 3.147 1.00 0.00 C ATOM 143 NE1 TRP A 670 1.369 4.455 3.214 1.00 0.00 N ATOM 144 CE2 TRP A 670 0.679 3.600 2.379 1.00 0.00 C ATOM 145 CE3 TRP A 670 -1.338 2.274 2.555 1.00 0.00 C ATOM 146 CZ2 TRP A 670 0.879 3.157 1.071 1.00 0.00 C ATOM 147 CZ3 TRP A 670 -1.139 1.826 1.240 1.00 0.00 C ATOM 148 CH2 TRP A 670 -0.033 2.267 0.500 1.00 0.00 C ATOM 0 H TRP A 670 -1.910 5.554 4.223 1.00 0.00 H new ATOM 0 HA TRP A 670 -3.011 2.985 4.472 1.00 0.00 H new ATOM 0 HB2 TRP A 670 -1.077 4.443 6.362 1.00 0.00 H new ATOM 0 HB3 TRP A 670 -1.150 2.711 6.108 1.00 0.00 H new ATOM 0 HD1 TRP A 670 1.101 5.193 5.262 1.00 0.00 H new ATOM 0 HE1 TRP A 670 2.229 4.937 2.954 1.00 0.00 H new ATOM 0 HE3 TRP A 670 -2.194 1.928 3.116 1.00 0.00 H new ATOM 0 HZ2 TRP A 670 1.732 3.500 0.505 1.00 0.00 H new ATOM 0 HZ3 TRP A 670 -1.842 1.137 0.795 1.00 0.00 H new ATOM 0 HH2 TRP A 670 0.114 1.918 -0.512 1.00 0.00 H new ATOM 159 N ASN A 671 -4.031 4.910 6.882 1.00 0.00 N ATOM 160 CA ASN A 671 -5.017 4.932 8.003 1.00 0.00 C ATOM 161 C ASN A 671 -6.307 4.268 7.517 1.00 0.00 C ATOM 162 O ASN A 671 -6.880 3.430 8.185 1.00 0.00 O ATOM 163 CB ASN A 671 -5.250 6.413 8.315 1.00 0.00 C ATOM 164 CG ASN A 671 -4.666 6.746 9.689 1.00 0.00 C ATOM 165 OD1 ASN A 671 -5.257 6.435 10.704 1.00 0.00 O ATOM 166 ND2 ASN A 671 -3.521 7.368 9.765 1.00 0.00 N ATOM 0 H ASN A 671 -3.648 5.818 6.620 1.00 0.00 H new ATOM 0 HA ASN A 671 -4.673 4.400 8.890 1.00 0.00 H new ATOM 0 HB2 ASN A 671 -4.783 7.034 7.550 1.00 0.00 H new ATOM 0 HB3 ASN A 671 -6.317 6.635 8.299 1.00 0.00 H new ATOM 0 HD21 ASN A 671 -3.122 7.593 10.677 1.00 0.00 H new ATOM 0 HD22 ASN A 671 -3.025 7.629 8.913 1.00 0.00 H new ATOM 173 N TRP A 672 -6.738 4.613 6.329 1.00 0.00 N ATOM 174 CA TRP A 672 -7.958 3.976 5.761 1.00 0.00 C ATOM 175 C TRP A 672 -7.591 2.563 5.304 1.00 0.00 C ATOM 176 O TRP A 672 -8.415 1.670 5.269 1.00 0.00 O ATOM 177 CB TRP A 672 -8.378 4.874 4.575 1.00 0.00 C ATOM 178 CG TRP A 672 -7.986 4.254 3.260 1.00 0.00 C ATOM 179 CD1 TRP A 672 -6.720 3.992 2.870 1.00 0.00 C ATOM 180 CD2 TRP A 672 -8.841 3.825 2.160 1.00 0.00 C ATOM 181 NE1 TRP A 672 -6.736 3.420 1.619 1.00 0.00 N ATOM 182 CE2 TRP A 672 -8.023 3.299 1.131 1.00 0.00 C ATOM 183 CE3 TRP A 672 -10.233 3.839 1.958 1.00 0.00 C ATOM 184 CZ2 TRP A 672 -8.566 2.803 -0.054 1.00 0.00 C ATOM 185 CZ3 TRP A 672 -10.783 3.343 0.765 1.00 0.00 C ATOM 186 CH2 TRP A 672 -9.951 2.825 -0.239 1.00 0.00 C ATOM 0 H TRP A 672 -6.295 5.309 5.730 1.00 0.00 H new ATOM 0 HA TRP A 672 -8.778 3.887 6.474 1.00 0.00 H new ATOM 0 HB2 TRP A 672 -9.456 5.032 4.599 1.00 0.00 H new ATOM 0 HB3 TRP A 672 -7.910 5.853 4.673 1.00 0.00 H new ATOM 0 HD1 TRP A 672 -5.833 4.199 3.450 1.00 0.00 H new ATOM 0 HE1 TRP A 672 -5.901 3.122 1.114 1.00 0.00 H new ATOM 0 HE3 TRP A 672 -10.883 4.234 2.725 1.00 0.00 H new ATOM 0 HZ2 TRP A 672 -7.921 2.405 -0.823 1.00 0.00 H new ATOM 0 HZ3 TRP A 672 -11.853 3.360 0.619 1.00 0.00 H new ATOM 0 HH2 TRP A 672 -10.380 2.444 -1.154 1.00 0.00 H new ATOM 197 N PHE A 673 -6.345 2.365 4.950 1.00 0.00 N ATOM 198 CA PHE A 673 -5.900 1.018 4.488 1.00 0.00 C ATOM 199 C PHE A 673 -5.474 0.161 5.684 1.00 0.00 C ATOM 200 O PHE A 673 -4.389 -0.387 5.711 1.00 0.00 O ATOM 201 CB PHE A 673 -4.706 1.292 3.569 1.00 0.00 C ATOM 202 CG PHE A 673 -4.870 0.547 2.263 1.00 0.00 C ATOM 203 CD1 PHE A 673 -6.087 0.596 1.571 1.00 0.00 C ATOM 204 CD2 PHE A 673 -3.798 -0.186 1.740 1.00 0.00 C ATOM 205 CE1 PHE A 673 -6.232 -0.089 0.358 1.00 0.00 C ATOM 206 CE2 PHE A 673 -3.942 -0.870 0.528 1.00 0.00 C ATOM 207 CZ PHE A 673 -5.159 -0.823 -0.163 1.00 0.00 C ATOM 0 H PHE A 673 -5.618 3.080 4.962 1.00 0.00 H new ATOM 0 HA PHE A 673 -6.693 0.473 3.976 1.00 0.00 H new ATOM 0 HB2 PHE A 673 -4.623 2.362 3.378 1.00 0.00 H new ATOM 0 HB3 PHE A 673 -3.782 0.983 4.059 1.00 0.00 H new ATOM 0 HD1 PHE A 673 -6.914 1.162 1.973 1.00 0.00 H new ATOM 0 HD2 PHE A 673 -2.859 -0.223 2.273 1.00 0.00 H new ATOM 0 HE1 PHE A 673 -7.170 -0.051 -0.175 1.00 0.00 H new ATOM 0 HE2 PHE A 673 -3.114 -1.435 0.125 1.00 0.00 H new ATOM 0 HZ PHE A 673 -5.270 -1.353 -1.098 1.00 0.00 H new ATOM 217 N ASN A 674 -6.321 0.038 6.671 1.00 0.00 N ATOM 218 CA ASN A 674 -5.963 -0.789 7.861 1.00 0.00 C ATOM 219 C ASN A 674 -5.816 -2.259 7.458 1.00 0.00 C ATOM 220 O ASN A 674 -5.276 -3.064 8.192 1.00 0.00 O ATOM 221 CB ASN A 674 -7.129 -0.612 8.836 1.00 0.00 C ATOM 222 CG ASN A 674 -6.825 0.541 9.796 1.00 0.00 C ATOM 223 OD1 ASN A 674 -5.865 1.264 9.615 1.00 0.00 O ATOM 224 ND2 ASN A 674 -7.611 0.745 10.819 1.00 0.00 N ATOM 0 H ASN A 674 -7.243 0.473 6.705 1.00 0.00 H new ATOM 0 HA ASN A 674 -5.015 -0.485 8.304 1.00 0.00 H new ATOM 0 HB2 ASN A 674 -8.048 -0.408 8.286 1.00 0.00 H new ATOM 0 HB3 ASN A 674 -7.290 -1.533 9.397 1.00 0.00 H new ATOM 0 HD21 ASN A 674 -7.419 1.511 11.465 1.00 0.00 H new ATOM 0 HD22 ASN A 674 -8.417 0.139 10.972 1.00 0.00 H new ATOM 231 N ILE A 675 -6.292 -2.614 6.294 1.00 0.00 N ATOM 232 CA ILE A 675 -6.185 -4.023 5.830 1.00 0.00 C ATOM 233 C ILE A 675 -4.726 -4.464 5.781 1.00 0.00 C ATOM 234 O ILE A 675 -4.393 -5.588 6.115 1.00 0.00 O ATOM 235 CB ILE A 675 -6.779 -4.016 4.421 1.00 0.00 C ATOM 236 CG1 ILE A 675 -5.962 -3.093 3.506 1.00 0.00 C ATOM 237 CG2 ILE A 675 -8.215 -3.515 4.490 1.00 0.00 C ATOM 238 CD1 ILE A 675 -6.584 -3.072 2.107 1.00 0.00 C ATOM 0 H ILE A 675 -6.754 -1.981 5.641 1.00 0.00 H new ATOM 0 HA ILE A 675 -6.701 -4.713 6.498 1.00 0.00 H new ATOM 0 HB ILE A 675 -6.754 -5.028 4.016 1.00 0.00 H new ATOM 0 HG12 ILE A 675 -5.937 -2.085 3.919 1.00 0.00 H new ATOM 0 HG13 ILE A 675 -4.930 -3.440 3.451 1.00 0.00 H new ATOM 0 HG21 ILE A 675 -8.646 -3.507 3.489 1.00 0.00 H new ATOM 0 HG22 ILE A 675 -8.800 -4.174 5.132 1.00 0.00 H new ATOM 0 HG23 ILE A 675 -8.229 -2.505 4.899 1.00 0.00 H new ATOM 0 HD11 ILE A 675 -6.002 -2.416 1.460 1.00 0.00 H new ATOM 0 HD12 ILE A 675 -6.585 -4.081 1.694 1.00 0.00 H new ATOM 0 HD13 ILE A 675 -7.608 -2.704 2.170 1.00 0.00 H new ATOM 250 N THR A 676 -3.841 -3.603 5.361 1.00 0.00 N ATOM 251 CA THR A 676 -2.410 -4.020 5.267 1.00 0.00 C ATOM 252 C THR A 676 -2.005 -4.775 6.530 1.00 0.00 C ATOM 253 O THR A 676 -1.156 -5.642 6.498 1.00 0.00 O ATOM 254 CB THR A 676 -1.607 -2.729 5.104 1.00 0.00 C ATOM 255 OG1 THR A 676 -1.914 -1.846 6.174 1.00 0.00 O ATOM 256 CG2 THR A 676 -1.968 -2.066 3.774 1.00 0.00 C ATOM 0 H THR A 676 -4.040 -2.642 5.082 1.00 0.00 H new ATOM 0 HA THR A 676 -2.231 -4.693 4.428 1.00 0.00 H new ATOM 0 HB THR A 676 -0.542 -2.959 5.115 1.00 0.00 H new ATOM 0 HG1 THR A 676 -2.751 -1.375 5.979 1.00 0.00 H new ATOM 0 HG21 THR A 676 -1.395 -1.146 3.659 1.00 0.00 H new ATOM 0 HG22 THR A 676 -1.734 -2.745 2.954 1.00 0.00 H new ATOM 0 HG23 THR A 676 -3.033 -1.834 3.760 1.00 0.00 H new ATOM 264 N ASN A 677 -2.662 -4.515 7.622 1.00 0.00 N ATOM 265 CA ASN A 677 -2.370 -5.297 8.846 1.00 0.00 C ATOM 266 C ASN A 677 -2.750 -6.742 8.530 1.00 0.00 C ATOM 267 O ASN A 677 -2.014 -7.673 8.779 1.00 0.00 O ATOM 268 CB ASN A 677 -3.299 -4.721 9.908 1.00 0.00 C ATOM 269 CG ASN A 677 -2.540 -4.556 11.227 1.00 0.00 C ATOM 270 OD1 ASN A 677 -2.458 -5.480 12.012 1.00 0.00 O ATOM 271 ND2 ASN A 677 -1.979 -3.411 11.504 1.00 0.00 N ATOM 0 H ASN A 677 -3.383 -3.800 7.718 1.00 0.00 H new ATOM 0 HA ASN A 677 -1.332 -5.257 9.177 1.00 0.00 H new ATOM 0 HB2 ASN A 677 -3.689 -3.758 9.579 1.00 0.00 H new ATOM 0 HB3 ASN A 677 -4.156 -5.380 10.051 1.00 0.00 H new ATOM 0 HD21 ASN A 677 -1.471 -3.291 12.380 1.00 0.00 H new ATOM 0 HD22 ASN A 677 -2.049 -2.636 10.844 1.00 0.00 H new ATOM 278 N TRP A 678 -3.893 -6.903 7.913 1.00 0.00 N ATOM 279 CA TRP A 678 -4.369 -8.255 7.503 1.00 0.00 C ATOM 280 C TRP A 678 -3.320 -8.912 6.628 1.00 0.00 C ATOM 281 O TRP A 678 -3.220 -10.127 6.538 1.00 0.00 O ATOM 282 CB TRP A 678 -5.653 -7.970 6.702 1.00 0.00 C ATOM 283 CG TRP A 678 -5.402 -7.844 5.208 1.00 0.00 C ATOM 284 CD1 TRP A 678 -4.491 -7.053 4.594 1.00 0.00 C ATOM 285 CD2 TRP A 678 -6.104 -8.515 4.145 1.00 0.00 C ATOM 286 NE1 TRP A 678 -4.607 -7.197 3.231 1.00 0.00 N ATOM 287 CE2 TRP A 678 -5.593 -8.096 2.900 1.00 0.00 C ATOM 288 CE3 TRP A 678 -7.125 -9.436 4.164 1.00 0.00 C ATOM 289 CZ2 TRP A 678 -6.102 -8.592 1.700 1.00 0.00 C ATOM 290 CZ3 TRP A 678 -7.653 -9.950 2.972 1.00 0.00 C ATOM 291 CH2 TRP A 678 -7.142 -9.525 1.736 1.00 0.00 C ATOM 0 H TRP A 678 -4.526 -6.140 7.673 1.00 0.00 H new ATOM 0 HA TRP A 678 -4.550 -8.927 8.342 1.00 0.00 H new ATOM 0 HB2 TRP A 678 -6.371 -8.771 6.878 1.00 0.00 H new ATOM 0 HB3 TRP A 678 -6.107 -7.049 7.068 1.00 0.00 H new ATOM 0 HD1 TRP A 678 -3.784 -6.409 5.096 1.00 0.00 H new ATOM 0 HE1 TRP A 678 -4.033 -6.699 2.551 1.00 0.00 H new ATOM 0 HE3 TRP A 678 -7.525 -9.768 5.111 1.00 0.00 H new ATOM 0 HZ2 TRP A 678 -5.698 -8.259 0.755 1.00 0.00 H new ATOM 0 HZ3 TRP A 678 -8.454 -10.674 3.005 1.00 0.00 H new ATOM 0 HH2 TRP A 678 -7.551 -9.917 0.816 1.00 0.00 H new ATOM 302 N LEU A 679 -2.530 -8.112 5.986 1.00 0.00 N ATOM 303 CA LEU A 679 -1.477 -8.673 5.103 1.00 0.00 C ATOM 304 C LEU A 679 -0.613 -9.713 5.842 1.00 0.00 C ATOM 305 O LEU A 679 0.189 -10.390 5.227 1.00 0.00 O ATOM 306 CB LEU A 679 -0.629 -7.477 4.674 1.00 0.00 C ATOM 307 CG LEU A 679 0.113 -7.813 3.381 1.00 0.00 C ATOM 308 CD1 LEU A 679 -0.789 -7.513 2.184 1.00 0.00 C ATOM 309 CD2 LEU A 679 1.382 -6.964 3.290 1.00 0.00 C ATOM 0 H LEU A 679 -2.565 -7.094 6.032 1.00 0.00 H new ATOM 0 HA LEU A 679 -1.913 -9.195 4.251 1.00 0.00 H new ATOM 0 HB2 LEU A 679 -1.263 -6.603 4.525 1.00 0.00 H new ATOM 0 HB3 LEU A 679 0.084 -7.223 5.459 1.00 0.00 H new ATOM 0 HG LEU A 679 0.381 -8.870 3.377 1.00 0.00 H new ATOM 0 HD11 LEU A 679 -0.261 -7.752 1.261 1.00 0.00 H new ATOM 0 HD12 LEU A 679 -1.694 -8.116 2.251 1.00 0.00 H new ATOM 0 HD13 LEU A 679 -1.056 -6.456 2.185 1.00 0.00 H new ATOM 0 HD21 LEU A 679 1.913 -7.202 2.368 1.00 0.00 H new ATOM 0 HD22 LEU A 679 1.114 -5.907 3.292 1.00 0.00 H new ATOM 0 HD23 LEU A 679 2.024 -7.177 4.144 1.00 0.00 H new ATOM 321 N TRP A 680 -0.756 -9.863 7.146 1.00 0.00 N ATOM 322 CA TRP A 680 0.086 -10.876 7.846 1.00 0.00 C ATOM 323 C TRP A 680 -0.165 -12.273 7.276 1.00 0.00 C ATOM 324 O TRP A 680 0.591 -13.190 7.529 1.00 0.00 O ATOM 325 CB TRP A 680 -0.255 -10.830 9.350 1.00 0.00 C ATOM 326 CG TRP A 680 -1.725 -10.675 9.600 1.00 0.00 C ATOM 327 CD1 TRP A 680 -2.281 -9.617 10.222 1.00 0.00 C ATOM 328 CD2 TRP A 680 -2.823 -11.586 9.292 1.00 0.00 C ATOM 329 NE1 TRP A 680 -3.646 -9.795 10.284 1.00 0.00 N ATOM 330 CE2 TRP A 680 -4.031 -10.997 9.729 1.00 0.00 C ATOM 331 CE3 TRP A 680 -2.890 -12.843 8.673 1.00 0.00 C ATOM 332 CZ2 TRP A 680 -5.261 -11.633 9.560 1.00 0.00 C ATOM 333 CZ3 TRP A 680 -4.125 -13.490 8.502 1.00 0.00 C ATOM 334 CH2 TRP A 680 -5.310 -12.885 8.944 1.00 0.00 C ATOM 0 H TRP A 680 -1.403 -9.339 7.735 1.00 0.00 H new ATOM 0 HA TRP A 680 1.142 -10.649 7.698 1.00 0.00 H new ATOM 0 HB2 TRP A 680 0.097 -11.744 9.827 1.00 0.00 H new ATOM 0 HB3 TRP A 680 0.279 -10.001 9.815 1.00 0.00 H new ATOM 0 HD1 TRP A 680 -1.743 -8.765 10.610 1.00 0.00 H new ATOM 0 HE1 TRP A 680 -4.293 -9.120 10.691 1.00 0.00 H new ATOM 0 HE3 TRP A 680 -1.984 -13.317 8.325 1.00 0.00 H new ATOM 0 HZ2 TRP A 680 -6.169 -11.160 9.903 1.00 0.00 H new ATOM 0 HZ3 TRP A 680 -4.162 -14.459 8.027 1.00 0.00 H new ATOM 0 HH2 TRP A 680 -6.257 -13.386 8.808 1.00 0.00 H new ATOM 345 N TYR A 681 -1.219 -12.460 6.514 1.00 0.00 N ATOM 346 CA TYR A 681 -1.473 -13.826 5.959 1.00 0.00 C ATOM 347 C TYR A 681 -0.334 -14.243 5.020 1.00 0.00 C ATOM 348 O TYR A 681 -0.183 -15.405 4.698 1.00 0.00 O ATOM 349 CB TYR A 681 -2.810 -13.752 5.211 1.00 0.00 C ATOM 350 CG TYR A 681 -2.751 -12.732 4.098 1.00 0.00 C ATOM 351 CD1 TYR A 681 -1.981 -12.976 2.953 1.00 0.00 C ATOM 352 CD2 TYR A 681 -3.481 -11.547 4.208 1.00 0.00 C ATOM 353 CE1 TYR A 681 -1.942 -12.028 1.922 1.00 0.00 C ATOM 354 CE2 TYR A 681 -3.440 -10.602 3.180 1.00 0.00 C ATOM 355 CZ TYR A 681 -2.671 -10.841 2.038 1.00 0.00 C ATOM 356 OH TYR A 681 -2.634 -9.906 1.023 1.00 0.00 O ATOM 0 H TYR A 681 -1.898 -11.744 6.258 1.00 0.00 H new ATOM 0 HA TYR A 681 -1.517 -14.574 6.750 1.00 0.00 H new ATOM 0 HB2 TYR A 681 -3.055 -14.731 4.799 1.00 0.00 H new ATOM 0 HB3 TYR A 681 -3.607 -13.490 5.907 1.00 0.00 H new ATOM 0 HD1 TYR A 681 -1.418 -13.894 2.865 1.00 0.00 H new ATOM 0 HD2 TYR A 681 -4.078 -11.361 5.089 1.00 0.00 H new ATOM 0 HE1 TYR A 681 -1.349 -12.214 1.039 1.00 0.00 H new ATOM 0 HE2 TYR A 681 -4.004 -9.685 3.268 1.00 0.00 H new ATOM 0 HH TYR A 681 -3.365 -9.264 1.143 1.00 0.00 H new ATOM 366 N ILE A 682 0.475 -13.310 4.587 1.00 0.00 N ATOM 367 CA ILE A 682 1.606 -13.668 3.679 1.00 0.00 C ATOM 368 C ILE A 682 2.767 -14.250 4.499 1.00 0.00 C ATOM 369 O ILE A 682 3.510 -15.088 4.029 1.00 0.00 O ATOM 370 CB ILE A 682 2.007 -12.348 3.002 1.00 0.00 C ATOM 371 CG1 ILE A 682 1.217 -12.190 1.699 1.00 0.00 C ATOM 372 CG2 ILE A 682 3.506 -12.344 2.681 1.00 0.00 C ATOM 373 CD1 ILE A 682 0.733 -10.746 1.563 1.00 0.00 C ATOM 0 H ILE A 682 0.402 -12.320 4.822 1.00 0.00 H new ATOM 0 HA ILE A 682 1.333 -14.424 2.943 1.00 0.00 H new ATOM 0 HB ILE A 682 1.787 -11.523 3.680 1.00 0.00 H new ATOM 0 HG12 ILE A 682 1.844 -12.456 0.848 1.00 0.00 H new ATOM 0 HG13 ILE A 682 0.366 -12.871 1.693 1.00 0.00 H new ATOM 0 HG21 ILE A 682 3.773 -11.402 2.202 1.00 0.00 H new ATOM 0 HG22 ILE A 682 4.076 -12.456 3.603 1.00 0.00 H new ATOM 0 HG23 ILE A 682 3.736 -13.171 2.009 1.00 0.00 H new ATOM 0 HD11 ILE A 682 0.171 -10.636 0.635 1.00 0.00 H new ATOM 0 HD12 ILE A 682 0.091 -10.496 2.408 1.00 0.00 H new ATOM 0 HD13 ILE A 682 1.591 -10.074 1.549 1.00 0.00 H new ATOM 385 N LYS A 683 2.923 -13.809 5.718 1.00 0.00 N ATOM 386 CA LYS A 683 4.032 -14.333 6.568 1.00 0.00 C ATOM 387 C LYS A 683 3.581 -15.596 7.308 1.00 0.00 C ATOM 388 O LYS A 683 2.644 -16.225 6.846 1.00 0.00 O ATOM 389 CB LYS A 683 4.336 -13.210 7.560 1.00 0.00 C ATOM 390 CG LYS A 683 4.840 -11.980 6.800 1.00 0.00 C ATOM 391 CD LYS A 683 5.188 -10.871 7.796 1.00 0.00 C ATOM 392 CE LYS A 683 4.826 -9.511 7.196 1.00 0.00 C ATOM 393 NZ LYS A 683 5.480 -8.511 8.086 1.00 0.00 N ATOM 394 OXT LYS A 683 4.182 -15.910 8.322 1.00 0.00 O ATOM 0 H LYS A 683 2.330 -13.108 6.163 1.00 0.00 H new ATOM 0 HA LYS A 683 4.909 -14.606 5.980 1.00 0.00 H new ATOM 0 HB2 LYS A 683 3.440 -12.958 8.127 1.00 0.00 H new ATOM 0 HB3 LYS A 683 5.086 -13.539 8.279 1.00 0.00 H new ATOM 0 HG2 LYS A 683 5.717 -12.240 6.208 1.00 0.00 H new ATOM 0 HG3 LYS A 683 4.077 -11.632 6.104 1.00 0.00 H new ATOM 0 HD2 LYS A 683 4.647 -11.024 8.730 1.00 0.00 H new ATOM 0 HD3 LYS A 683 6.251 -10.903 8.035 1.00 0.00 H new ATOM 0 HE2 LYS A 683 5.187 -9.423 6.171 1.00 0.00 H new ATOM 0 HE3 LYS A 683 3.746 -9.367 7.167 1.00 0.00 H new ATOM 0 HZ1 LYS A 683 5.277 -7.552 7.739 1.00 0.00 H new ATOM 0 HZ2 LYS A 683 5.112 -8.614 9.053 1.00 0.00 H new ATOM 0 HZ3 LYS A 683 6.508 -8.668 8.088 1.00 0.00 H new TER 408 LYS A 683