USER MOD reduce.3.24.130724 H: found=0, std=0, add=203, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 205 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 SER OG : rot 180:sc= 0 USER MOD Single : A 667 LYS NZ :NH3+ -171:sc= -1.36! (180deg=-1.54!) USER MOD Single : A 668 ASN : amide:sc= -0.389 K(o=-0.39,f=-4.2!) USER MOD Single : A 671 SER OG : rot 180:sc= 0 USER MOD Single : A 674 SER OG : rot 76:sc= 0.825 USER MOD Single : A 676 THR OG1 : rot 180:sc= 0 USER MOD Single : A 677 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 681 TYR OH : rot 180:sc= 0 USER MOD Single : A 683 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 52 N LEU A 660 25.785 -27.697 -8.690 1.00 0.00 N ATOM 53 CA LEU A 660 27.012 -27.205 -9.380 1.00 0.00 C ATOM 54 C LEU A 660 26.777 -27.124 -10.887 1.00 0.00 C ATOM 55 O LEU A 660 27.404 -26.355 -11.587 1.00 0.00 O ATOM 56 CB LEU A 660 28.089 -28.241 -9.061 1.00 0.00 C ATOM 57 CG LEU A 660 28.328 -28.280 -7.552 1.00 0.00 C ATOM 58 CD1 LEU A 660 29.271 -29.436 -7.213 1.00 0.00 C ATOM 59 CD2 LEU A 660 28.958 -26.960 -7.101 1.00 0.00 C ATOM 0 HA LEU A 660 27.296 -26.206 -9.050 1.00 0.00 H new ATOM 0 HB2 LEU A 660 27.780 -29.224 -9.416 1.00 0.00 H new ATOM 0 HB3 LEU A 660 29.014 -27.991 -9.580 1.00 0.00 H new ATOM 0 HG LEU A 660 27.378 -28.424 -7.038 1.00 0.00 H new ATOM 0 HD11 LEU A 660 29.441 -29.463 -6.137 1.00 0.00 H new ATOM 0 HD12 LEU A 660 28.823 -30.377 -7.534 1.00 0.00 H new ATOM 0 HD13 LEU A 660 30.222 -29.293 -7.727 1.00 0.00 H new ATOM 0 HD21 LEU A 660 29.129 -26.987 -6.025 1.00 0.00 H new ATOM 0 HD22 LEU A 660 29.908 -26.816 -7.616 1.00 0.00 H new ATOM 0 HD23 LEU A 660 28.287 -26.136 -7.341 1.00 0.00 H new ATOM 71 N LEU A 661 25.874 -27.916 -11.382 1.00 0.00 N ATOM 72 CA LEU A 661 25.579 -27.905 -12.840 1.00 0.00 C ATOM 73 C LEU A 661 24.806 -26.653 -13.211 1.00 0.00 C ATOM 74 O LEU A 661 25.139 -25.935 -14.134 1.00 0.00 O ATOM 75 CB LEU A 661 24.729 -29.145 -13.072 1.00 0.00 C ATOM 76 CG LEU A 661 25.657 -30.335 -13.302 1.00 0.00 C ATOM 77 CD1 LEU A 661 25.320 -31.443 -12.310 1.00 0.00 C ATOM 78 CD2 LEU A 661 25.476 -30.845 -14.729 1.00 0.00 C ATOM 0 H LEU A 661 25.322 -28.577 -10.836 1.00 0.00 H new ATOM 0 HA LEU A 661 26.484 -27.908 -13.447 1.00 0.00 H new ATOM 0 HB2 LEU A 661 24.085 -29.328 -12.212 1.00 0.00 H new ATOM 0 HB3 LEU A 661 24.077 -29.001 -13.934 1.00 0.00 H new ATOM 0 HG LEU A 661 26.693 -30.028 -13.156 1.00 0.00 H new ATOM 0 HD11 LEU A 661 25.983 -32.293 -12.474 1.00 0.00 H new ATOM 0 HD12 LEU A 661 25.450 -31.073 -11.293 1.00 0.00 H new ATOM 0 HD13 LEU A 661 24.286 -31.757 -12.452 1.00 0.00 H new ATOM 0 HD21 LEU A 661 26.137 -31.695 -14.898 1.00 0.00 H new ATOM 0 HD22 LEU A 661 24.441 -31.155 -14.876 1.00 0.00 H new ATOM 0 HD23 LEU A 661 25.720 -30.050 -15.433 1.00 0.00 H new ATOM 90 N ALA A 662 23.777 -26.402 -12.482 1.00 0.00 N ATOM 91 CA ALA A 662 22.932 -25.206 -12.734 1.00 0.00 C ATOM 92 C ALA A 662 23.750 -23.943 -12.502 1.00 0.00 C ATOM 93 O ALA A 662 23.809 -23.418 -11.407 1.00 0.00 O ATOM 94 CB ALA A 662 21.804 -25.301 -11.710 1.00 0.00 C ATOM 0 H ALA A 662 23.471 -26.983 -11.702 1.00 0.00 H new ATOM 0 HA ALA A 662 22.554 -25.167 -13.756 1.00 0.00 H new ATOM 0 HB1 ALA A 662 21.132 -24.451 -11.829 1.00 0.00 H new ATOM 0 HB2 ALA A 662 21.249 -26.227 -11.864 1.00 0.00 H new ATOM 0 HB3 ALA A 662 22.224 -25.293 -10.704 1.00 0.00 H new ATOM 100 N LEU A 663 24.382 -23.457 -13.525 1.00 0.00 N ATOM 101 CA LEU A 663 25.205 -22.229 -13.378 1.00 0.00 C ATOM 102 C LEU A 663 24.330 -21.003 -13.126 1.00 0.00 C ATOM 103 O LEU A 663 24.819 -19.955 -12.749 1.00 0.00 O ATOM 104 CB LEU A 663 26.006 -22.127 -14.668 1.00 0.00 C ATOM 105 CG LEU A 663 27.288 -22.941 -14.476 1.00 0.00 C ATOM 106 CD1 LEU A 663 27.544 -23.818 -15.695 1.00 0.00 C ATOM 107 CD2 LEU A 663 28.471 -21.997 -14.263 1.00 0.00 C ATOM 0 H LEU A 663 24.365 -23.858 -14.463 1.00 0.00 H new ATOM 0 HA LEU A 663 25.869 -22.277 -12.515 1.00 0.00 H new ATOM 0 HB2 LEU A 663 25.429 -22.512 -15.509 1.00 0.00 H new ATOM 0 HB3 LEU A 663 26.242 -21.087 -14.892 1.00 0.00 H new ATOM 0 HG LEU A 663 27.172 -23.580 -13.601 1.00 0.00 H new ATOM 0 HD11 LEU A 663 28.459 -24.391 -15.545 1.00 0.00 H new ATOM 0 HD12 LEU A 663 26.706 -24.501 -15.834 1.00 0.00 H new ATOM 0 HD13 LEU A 663 27.651 -23.190 -16.579 1.00 0.00 H new ATOM 0 HD21 LEU A 663 29.382 -22.580 -14.127 1.00 0.00 H new ATOM 0 HD22 LEU A 663 28.581 -21.350 -15.133 1.00 0.00 H new ATOM 0 HD23 LEU A 663 28.295 -21.387 -13.377 1.00 0.00 H new ATOM 119 N ASP A 664 23.038 -21.129 -13.276 1.00 0.00 N ATOM 120 CA ASP A 664 22.151 -19.967 -12.982 1.00 0.00 C ATOM 121 C ASP A 664 22.313 -19.600 -11.503 1.00 0.00 C ATOM 122 O ASP A 664 22.035 -18.493 -11.089 1.00 0.00 O ATOM 123 CB ASP A 664 20.730 -20.457 -13.270 1.00 0.00 C ATOM 124 CG ASP A 664 20.475 -20.427 -14.777 1.00 0.00 C ATOM 125 OD1 ASP A 664 21.383 -20.766 -15.518 1.00 0.00 O ATOM 126 OD2 ASP A 664 19.377 -20.063 -15.166 1.00 0.00 O ATOM 0 H ASP A 664 22.563 -21.977 -13.586 1.00 0.00 H new ATOM 0 HA ASP A 664 22.385 -19.084 -13.577 1.00 0.00 H new ATOM 0 HB2 ASP A 664 20.599 -21.470 -12.889 1.00 0.00 H new ATOM 0 HB3 ASP A 664 20.005 -19.826 -12.755 1.00 0.00 H new ATOM 131 N SER A 665 22.781 -20.532 -10.712 1.00 0.00 N ATOM 132 CA SER A 665 22.997 -20.265 -9.263 1.00 0.00 C ATOM 133 C SER A 665 24.450 -19.830 -9.019 1.00 0.00 C ATOM 134 O SER A 665 24.775 -19.270 -7.991 1.00 0.00 O ATOM 135 CB SER A 665 22.711 -21.595 -8.567 1.00 0.00 C ATOM 136 OG SER A 665 21.503 -22.142 -9.079 1.00 0.00 O ATOM 0 H SER A 665 23.024 -21.475 -11.014 1.00 0.00 H new ATOM 0 HA SER A 665 22.357 -19.466 -8.889 1.00 0.00 H new ATOM 0 HB2 SER A 665 23.536 -22.289 -8.730 1.00 0.00 H new ATOM 0 HB3 SER A 665 22.628 -21.445 -7.491 1.00 0.00 H new ATOM 0 HG SER A 665 21.317 -22.996 -8.636 1.00 0.00 H new ATOM 142 N TRP A 666 25.325 -20.073 -9.966 1.00 0.00 N ATOM 143 CA TRP A 666 26.755 -19.668 -9.809 1.00 0.00 C ATOM 144 C TRP A 666 26.875 -18.144 -9.881 1.00 0.00 C ATOM 145 O TRP A 666 27.688 -17.547 -9.205 1.00 0.00 O ATOM 146 CB TRP A 666 27.482 -20.290 -10.996 1.00 0.00 C ATOM 147 CG TRP A 666 27.917 -21.671 -10.685 1.00 0.00 C ATOM 148 CD1 TRP A 666 27.175 -22.784 -10.815 1.00 0.00 C ATOM 149 CD2 TRP A 666 29.201 -22.085 -10.210 1.00 0.00 C ATOM 150 NE1 TRP A 666 27.951 -23.877 -10.473 1.00 0.00 N ATOM 151 CE2 TRP A 666 29.218 -23.488 -10.074 1.00 0.00 C ATOM 152 CE3 TRP A 666 30.339 -21.362 -9.894 1.00 0.00 C ATOM 153 CZ2 TRP A 666 30.358 -24.158 -9.629 1.00 0.00 C ATOM 154 CZ3 TRP A 666 31.496 -22.019 -9.442 1.00 0.00 C ATOM 155 CH2 TRP A 666 31.504 -23.419 -9.308 1.00 0.00 C ATOM 0 H TRP A 666 25.106 -20.538 -10.847 1.00 0.00 H new ATOM 0 HA TRP A 666 27.167 -19.993 -8.854 1.00 0.00 H new ATOM 0 HB2 TRP A 666 26.825 -20.299 -11.866 1.00 0.00 H new ATOM 0 HB3 TRP A 666 28.348 -19.682 -11.256 1.00 0.00 H new ATOM 0 HD1 TRP A 666 26.144 -22.819 -11.134 1.00 0.00 H new ATOM 0 HE1 TRP A 666 27.631 -24.845 -10.510 1.00 0.00 H new ATOM 0 HE3 TRP A 666 30.337 -20.287 -9.996 1.00 0.00 H new ATOM 0 HZ2 TRP A 666 30.357 -25.234 -9.533 1.00 0.00 H new ATOM 0 HZ3 TRP A 666 32.380 -21.448 -9.197 1.00 0.00 H new ATOM 0 HH2 TRP A 666 32.392 -23.924 -8.958 1.00 0.00 H new ATOM 166 N LYS A 667 26.072 -17.511 -10.699 1.00 0.00 N ATOM 167 CA LYS A 667 26.132 -16.020 -10.818 1.00 0.00 C ATOM 168 C LYS A 667 26.107 -15.366 -9.434 1.00 0.00 C ATOM 169 O LYS A 667 26.820 -14.417 -9.173 1.00 0.00 O ATOM 170 CB LYS A 667 24.883 -15.627 -11.614 1.00 0.00 C ATOM 171 CG LYS A 667 23.638 -16.230 -10.970 1.00 0.00 C ATOM 172 CD LYS A 667 22.410 -15.907 -11.827 1.00 0.00 C ATOM 173 CE LYS A 667 22.543 -16.589 -13.191 1.00 0.00 C ATOM 174 NZ LYS A 667 21.183 -17.121 -13.488 1.00 0.00 N ATOM 0 H LYS A 667 25.375 -17.963 -11.291 1.00 0.00 H new ATOM 0 HA LYS A 667 27.049 -15.691 -11.306 1.00 0.00 H new ATOM 0 HB2 LYS A 667 24.793 -14.541 -11.651 1.00 0.00 H new ATOM 0 HB3 LYS A 667 24.974 -15.975 -12.643 1.00 0.00 H new ATOM 0 HG2 LYS A 667 23.753 -17.310 -10.873 1.00 0.00 H new ATOM 0 HG3 LYS A 667 23.507 -15.832 -9.964 1.00 0.00 H new ATOM 0 HD2 LYS A 667 21.504 -16.247 -11.326 1.00 0.00 H new ATOM 0 HD3 LYS A 667 22.317 -14.829 -11.956 1.00 0.00 H new ATOM 0 HE2 LYS A 667 22.867 -15.883 -13.956 1.00 0.00 H new ATOM 0 HE3 LYS A 667 23.283 -17.389 -13.162 1.00 0.00 H new ATOM 0 HZ1 LYS A 667 21.225 -17.731 -14.329 1.00 0.00 H new ATOM 0 HZ2 LYS A 667 20.841 -17.674 -12.676 1.00 0.00 H new ATOM 0 HZ3 LYS A 667 20.532 -16.330 -13.666 1.00 0.00 H new ATOM 188 N ASN A 668 25.309 -15.886 -8.537 1.00 0.00 N ATOM 189 CA ASN A 668 25.265 -15.313 -7.163 1.00 0.00 C ATOM 190 C ASN A 668 26.617 -15.541 -6.490 1.00 0.00 C ATOM 191 O ASN A 668 27.031 -14.790 -5.630 1.00 0.00 O ATOM 192 CB ASN A 668 24.150 -16.066 -6.434 1.00 0.00 C ATOM 193 CG ASN A 668 22.794 -15.476 -6.827 1.00 0.00 C ATOM 194 OD1 ASN A 668 22.621 -15.004 -7.934 1.00 0.00 O ATOM 195 ND2 ASN A 668 21.817 -15.483 -5.961 1.00 0.00 N ATOM 0 H ASN A 668 24.689 -16.680 -8.698 1.00 0.00 H new ATOM 0 HA ASN A 668 25.070 -14.241 -7.157 1.00 0.00 H new ATOM 0 HB2 ASN A 668 24.185 -17.125 -6.689 1.00 0.00 H new ATOM 0 HB3 ASN A 668 24.292 -15.993 -5.356 1.00 0.00 H new ATOM 0 HD21 ASN A 668 20.909 -15.093 -6.213 1.00 0.00 H new ATOM 0 HD22 ASN A 668 21.962 -15.879 -5.032 1.00 0.00 H new ATOM 202 N LEU A 669 27.318 -16.564 -6.901 1.00 0.00 N ATOM 203 CA LEU A 669 28.655 -16.825 -6.306 1.00 0.00 C ATOM 204 C LEU A 669 29.690 -15.936 -6.995 1.00 0.00 C ATOM 205 O LEU A 669 30.621 -15.455 -6.377 1.00 0.00 O ATOM 206 CB LEU A 669 28.935 -18.297 -6.587 1.00 0.00 C ATOM 207 CG LEU A 669 30.148 -18.741 -5.774 1.00 0.00 C ATOM 208 CD1 LEU A 669 29.926 -20.163 -5.268 1.00 0.00 C ATOM 209 CD2 LEU A 669 31.395 -18.698 -6.660 1.00 0.00 C ATOM 0 H LEU A 669 27.022 -17.225 -7.619 1.00 0.00 H new ATOM 0 HA LEU A 669 28.695 -16.610 -5.238 1.00 0.00 H new ATOM 0 HB2 LEU A 669 28.066 -18.901 -6.326 1.00 0.00 H new ATOM 0 HB3 LEU A 669 29.120 -18.448 -7.651 1.00 0.00 H new ATOM 0 HG LEU A 669 30.285 -18.073 -4.924 1.00 0.00 H new ATOM 0 HD11 LEU A 669 30.791 -20.482 -4.687 1.00 0.00 H new ATOM 0 HD12 LEU A 669 29.036 -20.191 -4.639 1.00 0.00 H new ATOM 0 HD13 LEU A 669 29.791 -20.834 -6.116 1.00 0.00 H new ATOM 0 HD21 LEU A 669 32.263 -19.015 -6.082 1.00 0.00 H new ATOM 0 HD22 LEU A 669 31.261 -19.368 -7.510 1.00 0.00 H new ATOM 0 HD23 LEU A 669 31.550 -17.681 -7.020 1.00 0.00 H new ATOM 221 N TRP A 670 29.523 -15.697 -8.273 1.00 0.00 N ATOM 222 CA TRP A 670 30.483 -14.819 -9.000 1.00 0.00 C ATOM 223 C TRP A 670 30.457 -13.430 -8.365 1.00 0.00 C ATOM 224 O TRP A 670 31.455 -12.737 -8.315 1.00 0.00 O ATOM 225 CB TRP A 670 29.978 -14.778 -10.438 1.00 0.00 C ATOM 226 CG TRP A 670 30.393 -16.013 -11.183 1.00 0.00 C ATOM 227 CD1 TRP A 670 29.988 -16.298 -12.437 1.00 0.00 C ATOM 228 CD2 TRP A 670 31.265 -17.120 -10.775 1.00 0.00 C ATOM 229 NE1 TRP A 670 30.549 -17.495 -12.835 1.00 0.00 N ATOM 230 CE2 TRP A 670 31.343 -18.042 -11.849 1.00 0.00 C ATOM 231 CE3 TRP A 670 31.991 -17.419 -9.601 1.00 0.00 C ATOM 232 CZ2 TRP A 670 32.106 -19.207 -11.765 1.00 0.00 C ATOM 233 CZ3 TRP A 670 32.757 -18.593 -9.517 1.00 0.00 C ATOM 234 CH2 TRP A 670 32.815 -19.483 -10.596 1.00 0.00 C ATOM 0 H TRP A 670 28.763 -16.073 -8.841 1.00 0.00 H new ATOM 0 HA TRP A 670 31.511 -15.179 -8.959 1.00 0.00 H new ATOM 0 HB2 TRP A 670 28.891 -14.692 -10.444 1.00 0.00 H new ATOM 0 HB3 TRP A 670 30.371 -13.895 -10.941 1.00 0.00 H new ATOM 0 HD1 TRP A 670 29.329 -15.687 -13.036 1.00 0.00 H new ATOM 0 HE1 TRP A 670 30.395 -17.923 -13.748 1.00 0.00 H new ATOM 0 HE3 TRP A 670 31.957 -16.740 -8.762 1.00 0.00 H new ATOM 0 HZ2 TRP A 670 32.147 -19.891 -12.600 1.00 0.00 H new ATOM 0 HZ3 TRP A 670 33.306 -18.811 -8.613 1.00 0.00 H new ATOM 0 HH2 TRP A 670 33.408 -20.383 -10.523 1.00 0.00 H new ATOM 245 N SER A 671 29.321 -13.026 -7.866 1.00 0.00 N ATOM 246 CA SER A 671 29.214 -11.692 -7.214 1.00 0.00 C ATOM 247 C SER A 671 30.025 -11.689 -5.919 1.00 0.00 C ATOM 248 O SER A 671 30.518 -10.671 -5.474 1.00 0.00 O ATOM 249 CB SER A 671 27.727 -11.541 -6.891 1.00 0.00 C ATOM 250 OG SER A 671 27.383 -10.162 -6.899 1.00 0.00 O ATOM 0 H SER A 671 28.457 -13.567 -7.883 1.00 0.00 H new ATOM 0 HA SER A 671 29.589 -10.885 -7.844 1.00 0.00 H new ATOM 0 HB2 SER A 671 27.127 -12.082 -7.623 1.00 0.00 H new ATOM 0 HB3 SER A 671 27.509 -11.977 -5.916 1.00 0.00 H new ATOM 0 HG SER A 671 26.430 -10.061 -6.694 1.00 0.00 H new ATOM 256 N TRP A 672 30.133 -12.837 -5.301 1.00 0.00 N ATOM 257 CA TRP A 672 30.871 -12.949 -4.012 1.00 0.00 C ATOM 258 C TRP A 672 32.370 -12.719 -4.222 1.00 0.00 C ATOM 259 O TRP A 672 33.065 -12.225 -3.355 1.00 0.00 O ATOM 260 CB TRP A 672 30.618 -14.390 -3.555 1.00 0.00 C ATOM 261 CG TRP A 672 30.254 -14.409 -2.108 1.00 0.00 C ATOM 262 CD1 TRP A 672 29.150 -13.840 -1.577 1.00 0.00 C ATOM 263 CD2 TRP A 672 30.971 -15.027 -1.002 1.00 0.00 C ATOM 264 NE1 TRP A 672 29.147 -14.061 -0.211 1.00 0.00 N ATOM 265 CE2 TRP A 672 30.249 -14.789 0.191 1.00 0.00 C ATOM 266 CE3 TRP A 672 32.167 -15.761 -0.921 1.00 0.00 C ATOM 267 CZ2 TRP A 672 30.700 -15.262 1.424 1.00 0.00 C ATOM 268 CZ3 TRP A 672 32.623 -16.240 0.319 1.00 0.00 C ATOM 269 CH2 TRP A 672 31.892 -15.990 1.488 1.00 0.00 C ATOM 0 H TRP A 672 29.735 -13.712 -5.642 1.00 0.00 H new ATOM 0 HA TRP A 672 30.541 -12.209 -3.283 1.00 0.00 H new ATOM 0 HB2 TRP A 672 29.816 -14.832 -4.146 1.00 0.00 H new ATOM 0 HB3 TRP A 672 31.509 -14.995 -3.723 1.00 0.00 H new ATOM 0 HD1 TRP A 672 28.394 -13.301 -2.128 1.00 0.00 H new ATOM 0 HE1 TRP A 672 28.420 -13.727 0.421 1.00 0.00 H new ATOM 0 HE3 TRP A 672 32.738 -15.958 -1.816 1.00 0.00 H new ATOM 0 HZ2 TRP A 672 30.133 -15.067 2.322 1.00 0.00 H new ATOM 0 HZ3 TRP A 672 33.542 -16.804 0.371 1.00 0.00 H new ATOM 0 HH2 TRP A 672 32.249 -16.359 2.438 1.00 0.00 H new ATOM 300 N SER A 674 34.298 -10.540 -5.150 1.00 0.00 N ATOM 301 CA SER A 674 34.551 -9.094 -5.422 1.00 0.00 C ATOM 302 C SER A 674 35.944 -8.695 -4.924 1.00 0.00 C ATOM 303 O SER A 674 36.133 -7.629 -4.374 1.00 0.00 O ATOM 304 CB SER A 674 33.469 -8.350 -4.641 1.00 0.00 C ATOM 305 OG SER A 674 32.234 -8.451 -5.338 1.00 0.00 O ATOM 0 HA SER A 674 34.518 -8.863 -6.487 1.00 0.00 H new ATOM 0 HB2 SER A 674 33.371 -8.772 -3.641 1.00 0.00 H new ATOM 0 HB3 SER A 674 33.747 -7.303 -4.519 1.00 0.00 H new ATOM 0 HG SER A 674 31.857 -9.346 -5.207 1.00 0.00 H new ATOM 311 N ILE A 675 36.919 -9.545 -5.114 1.00 0.00 N ATOM 312 CA ILE A 675 38.297 -9.226 -4.658 1.00 0.00 C ATOM 313 C ILE A 675 38.782 -7.941 -5.301 1.00 0.00 C ATOM 314 O ILE A 675 39.316 -7.071 -4.643 1.00 0.00 O ATOM 315 CB ILE A 675 39.112 -10.421 -5.136 1.00 0.00 C ATOM 316 CG1 ILE A 675 38.810 -11.601 -4.225 1.00 0.00 C ATOM 317 CG2 ILE A 675 40.609 -10.099 -5.111 1.00 0.00 C ATOM 318 CD1 ILE A 675 39.057 -11.183 -2.781 1.00 0.00 C ATOM 0 H ILE A 675 36.815 -10.452 -5.569 1.00 0.00 H new ATOM 0 HA ILE A 675 38.372 -9.070 -3.582 1.00 0.00 H new ATOM 0 HB ILE A 675 38.842 -10.663 -6.164 1.00 0.00 H new ATOM 0 HG12 ILE A 675 37.776 -11.922 -4.353 1.00 0.00 H new ATOM 0 HG13 ILE A 675 39.442 -12.450 -4.485 1.00 0.00 H new ATOM 0 HG21 ILE A 675 41.173 -10.965 -5.456 1.00 0.00 H new ATOM 0 HG22 ILE A 675 40.810 -9.251 -5.766 1.00 0.00 H new ATOM 0 HG23 ILE A 675 40.911 -9.851 -4.093 1.00 0.00 H new ATOM 0 HD11 ILE A 675 38.844 -12.021 -2.118 1.00 0.00 H new ATOM 0 HD12 ILE A 675 40.098 -10.882 -2.662 1.00 0.00 H new ATOM 0 HD13 ILE A 675 38.406 -10.346 -2.528 1.00 0.00 H new ATOM 330 N THR A 676 38.611 -7.814 -6.583 1.00 0.00 N ATOM 331 CA THR A 676 39.073 -6.579 -7.267 1.00 0.00 C ATOM 332 C THR A 676 38.571 -5.348 -6.500 1.00 0.00 C ATOM 333 O THR A 676 39.105 -4.262 -6.610 1.00 0.00 O ATOM 334 CB THR A 676 38.434 -6.646 -8.655 1.00 0.00 C ATOM 335 OG1 THR A 676 38.902 -5.564 -9.446 1.00 0.00 O ATOM 336 CG2 THR A 676 36.911 -6.571 -8.528 1.00 0.00 C ATOM 0 H THR A 676 38.172 -8.510 -7.186 1.00 0.00 H new ATOM 0 HA THR A 676 40.159 -6.504 -7.321 1.00 0.00 H new ATOM 0 HB THR A 676 38.707 -7.587 -9.132 1.00 0.00 H new ATOM 0 HG1 THR A 676 38.493 -5.608 -10.336 1.00 0.00 H new ATOM 0 HG21 THR A 676 36.460 -6.619 -9.519 1.00 0.00 H new ATOM 0 HG22 THR A 676 36.554 -7.407 -7.926 1.00 0.00 H new ATOM 0 HG23 THR A 676 36.632 -5.633 -8.048 1.00 0.00 H new ATOM 344 N ASN A 677 37.555 -5.542 -5.696 1.00 0.00 N ATOM 345 CA ASN A 677 37.008 -4.427 -4.874 1.00 0.00 C ATOM 346 C ASN A 677 37.879 -4.247 -3.630 1.00 0.00 C ATOM 347 O ASN A 677 38.132 -3.147 -3.180 1.00 0.00 O ATOM 348 CB ASN A 677 35.601 -4.879 -4.482 1.00 0.00 C ATOM 349 CG ASN A 677 34.764 -3.661 -4.087 1.00 0.00 C ATOM 350 OD1 ASN A 677 34.714 -3.292 -2.930 1.00 0.00 O ATOM 351 ND2 ASN A 677 34.101 -3.015 -5.007 1.00 0.00 N ATOM 0 H ASN A 677 37.079 -6.436 -5.575 1.00 0.00 H new ATOM 0 HA ASN A 677 36.991 -3.476 -5.406 1.00 0.00 H new ATOM 0 HB2 ASN A 677 35.131 -5.402 -5.315 1.00 0.00 H new ATOM 0 HB3 ASN A 677 35.652 -5.583 -3.651 1.00 0.00 H new ATOM 0 HD21 ASN A 677 33.541 -2.201 -4.755 1.00 0.00 H new ATOM 0 HD22 ASN A 677 34.143 -3.325 -5.978 1.00 0.00 H new ATOM 358 N TRP A 678 38.339 -5.340 -3.082 1.00 0.00 N ATOM 359 CA TRP A 678 39.197 -5.280 -1.881 1.00 0.00 C ATOM 360 C TRP A 678 40.613 -4.852 -2.270 1.00 0.00 C ATOM 361 O TRP A 678 41.333 -4.263 -1.487 1.00 0.00 O ATOM 362 CB TRP A 678 39.156 -6.700 -1.316 1.00 0.00 C ATOM 363 CG TRP A 678 40.459 -7.372 -1.528 1.00 0.00 C ATOM 364 CD1 TRP A 678 40.772 -8.175 -2.545 1.00 0.00 C ATOM 365 CD2 TRP A 678 41.616 -7.276 -0.707 1.00 0.00 C ATOM 366 NE1 TRP A 678 42.082 -8.611 -2.382 1.00 0.00 N ATOM 367 CE2 TRP A 678 42.645 -8.067 -1.244 1.00 0.00 C ATOM 368 CE3 TRP A 678 41.835 -6.575 0.451 1.00 0.00 C ATOM 369 CZ2 TRP A 678 43.891 -8.152 -0.619 1.00 0.00 C ATOM 370 CZ3 TRP A 678 43.078 -6.639 1.101 1.00 0.00 C ATOM 371 CH2 TRP A 678 44.110 -7.433 0.565 1.00 0.00 C ATOM 0 H TRP A 678 38.149 -6.281 -3.426 1.00 0.00 H new ATOM 0 HA TRP A 678 38.861 -4.551 -1.144 1.00 0.00 H new ATOM 0 HB2 TRP A 678 38.923 -6.669 -0.252 1.00 0.00 H new ATOM 0 HB3 TRP A 678 38.362 -7.269 -1.800 1.00 0.00 H new ATOM 0 HD1 TRP A 678 40.116 -8.443 -3.361 1.00 0.00 H new ATOM 0 HE1 TRP A 678 42.563 -9.247 -3.018 1.00 0.00 H new ATOM 0 HE3 TRP A 678 41.044 -5.968 0.867 1.00 0.00 H new ATOM 0 HZ2 TRP A 678 44.675 -8.763 -1.042 1.00 0.00 H new ATOM 0 HZ3 TRP A 678 43.242 -6.080 2.010 1.00 0.00 H new ATOM 0 HH2 TRP A 678 45.066 -7.488 1.064 1.00 0.00 H new ATOM 382 N LEU A 679 41.008 -5.137 -3.479 1.00 0.00 N ATOM 383 CA LEU A 679 42.367 -4.741 -3.934 1.00 0.00 C ATOM 384 C LEU A 679 42.417 -3.235 -4.210 1.00 0.00 C ATOM 385 O LEU A 679 43.476 -2.641 -4.278 1.00 0.00 O ATOM 386 CB LEU A 679 42.606 -5.523 -5.211 1.00 0.00 C ATOM 387 CG LEU A 679 43.325 -6.815 -4.854 1.00 0.00 C ATOM 388 CD1 LEU A 679 43.481 -7.649 -6.104 1.00 0.00 C ATOM 389 CD2 LEU A 679 44.709 -6.503 -4.274 1.00 0.00 C ATOM 0 H LEU A 679 40.445 -5.629 -4.173 1.00 0.00 H new ATOM 0 HA LEU A 679 43.127 -4.952 -3.182 1.00 0.00 H new ATOM 0 HB2 LEU A 679 41.659 -5.740 -5.706 1.00 0.00 H new ATOM 0 HB3 LEU A 679 43.204 -4.937 -5.909 1.00 0.00 H new ATOM 0 HG LEU A 679 42.744 -7.360 -4.110 1.00 0.00 H new ATOM 0 HD11 LEU A 679 43.996 -8.578 -5.860 1.00 0.00 H new ATOM 0 HD12 LEU A 679 42.497 -7.876 -6.515 1.00 0.00 H new ATOM 0 HD13 LEU A 679 44.063 -7.095 -6.841 1.00 0.00 H new ATOM 0 HD21 LEU A 679 45.216 -7.434 -4.021 1.00 0.00 H new ATOM 0 HD22 LEU A 679 45.298 -5.958 -5.011 1.00 0.00 H new ATOM 0 HD23 LEU A 679 44.599 -5.895 -3.376 1.00 0.00 H new ATOM 401 N TRP A 680 41.279 -2.615 -4.371 1.00 0.00 N ATOM 402 CA TRP A 680 41.254 -1.149 -4.642 1.00 0.00 C ATOM 403 C TRP A 680 41.761 -0.373 -3.422 1.00 0.00 C ATOM 404 O TRP A 680 42.247 0.736 -3.535 1.00 0.00 O ATOM 405 CB TRP A 680 39.783 -0.819 -4.913 1.00 0.00 C ATOM 406 CG TRP A 680 39.626 -0.340 -6.322 1.00 0.00 C ATOM 407 CD1 TRP A 680 39.565 -1.140 -7.410 1.00 0.00 C ATOM 408 CD2 TRP A 680 39.509 1.028 -6.811 1.00 0.00 C ATOM 409 NE1 TRP A 680 39.419 -0.351 -8.537 1.00 0.00 N ATOM 410 CE2 TRP A 680 39.379 0.992 -8.219 1.00 0.00 C ATOM 411 CE3 TRP A 680 39.503 2.282 -6.175 1.00 0.00 C ATOM 412 CZ2 TRP A 680 39.247 2.160 -8.970 1.00 0.00 C ATOM 413 CZ3 TRP A 680 39.370 3.460 -6.928 1.00 0.00 C ATOM 414 CH2 TRP A 680 39.243 3.399 -8.323 1.00 0.00 C ATOM 0 H TRP A 680 40.363 -3.062 -4.326 1.00 0.00 H new ATOM 0 HA TRP A 680 41.895 -0.876 -5.480 1.00 0.00 H new ATOM 0 HB2 TRP A 680 39.166 -1.702 -4.748 1.00 0.00 H new ATOM 0 HB3 TRP A 680 39.438 -0.054 -4.218 1.00 0.00 H new ATOM 0 HD1 TRP A 680 39.621 -2.219 -7.401 1.00 0.00 H new ATOM 0 HE1 TRP A 680 39.349 -0.717 -9.487 1.00 0.00 H new ATOM 0 HE3 TRP A 680 39.601 2.340 -5.101 1.00 0.00 H new ATOM 0 HZ2 TRP A 680 39.149 2.107 -10.044 1.00 0.00 H new ATOM 0 HZ3 TRP A 680 39.366 4.418 -6.430 1.00 0.00 H new ATOM 0 HH2 TRP A 680 39.142 4.308 -8.897 1.00 0.00 H new ATOM 425 N TYR A 681 41.658 -0.958 -2.256 1.00 0.00 N ATOM 426 CA TYR A 681 42.142 -0.271 -1.023 1.00 0.00 C ATOM 427 C TYR A 681 43.675 -0.287 -0.996 1.00 0.00 C ATOM 428 O TYR A 681 44.295 0.523 -0.335 1.00 0.00 O ATOM 429 CB TYR A 681 41.564 -1.092 0.135 1.00 0.00 C ATOM 430 CG TYR A 681 42.041 -0.525 1.450 1.00 0.00 C ATOM 431 CD1 TYR A 681 41.557 0.710 1.897 1.00 0.00 C ATOM 432 CD2 TYR A 681 42.968 -1.234 2.223 1.00 0.00 C ATOM 433 CE1 TYR A 681 42.000 1.236 3.117 1.00 0.00 C ATOM 434 CE2 TYR A 681 43.411 -0.709 3.443 1.00 0.00 C ATOM 435 CZ TYR A 681 42.927 0.527 3.890 1.00 0.00 C ATOM 436 OH TYR A 681 43.363 1.046 5.092 1.00 0.00 O ATOM 0 H TYR A 681 41.258 -1.884 -2.105 1.00 0.00 H new ATOM 0 HA TYR A 681 41.833 0.773 -0.968 1.00 0.00 H new ATOM 0 HB2 TYR A 681 40.475 -1.077 0.096 1.00 0.00 H new ATOM 0 HB3 TYR A 681 41.872 -2.134 0.044 1.00 0.00 H new ATOM 0 HD1 TYR A 681 40.842 1.257 1.301 1.00 0.00 H new ATOM 0 HD2 TYR A 681 43.342 -2.187 1.878 1.00 0.00 H new ATOM 0 HE1 TYR A 681 41.626 2.189 3.462 1.00 0.00 H new ATOM 0 HE2 TYR A 681 44.126 -1.257 4.039 1.00 0.00 H new ATOM 0 HH TYR A 681 44.003 0.428 5.502 1.00 0.00 H new ATOM 446 N ILE A 682 44.292 -1.197 -1.698 1.00 0.00 N ATOM 447 CA ILE A 682 45.776 -1.249 -1.692 1.00 0.00 C ATOM 448 C ILE A 682 46.349 -1.039 -3.094 1.00 0.00 C ATOM 449 O ILE A 682 47.543 -0.892 -3.271 1.00 0.00 O ATOM 450 CB ILE A 682 46.133 -2.629 -1.178 1.00 0.00 C ATOM 451 CG1 ILE A 682 45.188 -3.673 -1.757 1.00 0.00 C ATOM 452 CG2 ILE A 682 46.049 -2.653 0.348 1.00 0.00 C ATOM 453 CD1 ILE A 682 45.973 -4.949 -1.999 1.00 0.00 C ATOM 0 H ILE A 682 43.832 -1.903 -2.273 1.00 0.00 H new ATOM 0 HA ILE A 682 46.193 -0.458 -1.069 1.00 0.00 H new ATOM 0 HB ILE A 682 47.151 -2.863 -1.490 1.00 0.00 H new ATOM 0 HG12 ILE A 682 44.363 -3.860 -1.070 1.00 0.00 H new ATOM 0 HG13 ILE A 682 44.751 -3.314 -2.689 1.00 0.00 H new ATOM 0 HG21 ILE A 682 46.307 -3.648 0.711 1.00 0.00 H new ATOM 0 HG22 ILE A 682 46.745 -1.924 0.762 1.00 0.00 H new ATOM 0 HG23 ILE A 682 45.035 -2.404 0.661 1.00 0.00 H new ATOM 0 HD11 ILE A 682 45.312 -5.710 -2.414 1.00 0.00 H new ATOM 0 HD12 ILE A 682 46.783 -4.750 -2.701 1.00 0.00 H new ATOM 0 HD13 ILE A 682 46.389 -5.305 -1.056 1.00 0.00 H new ATOM 465 N LYS A 683 45.510 -1.027 -4.087 1.00 0.00 N ATOM 466 CA LYS A 683 46.003 -0.831 -5.482 1.00 0.00 C ATOM 467 C LYS A 683 46.585 0.577 -5.642 1.00 0.00 C ATOM 468 O LYS A 683 47.723 0.681 -6.070 1.00 0.00 O ATOM 469 CB LYS A 683 44.772 -1.006 -6.376 1.00 0.00 C ATOM 470 CG LYS A 683 44.898 -2.303 -7.179 1.00 0.00 C ATOM 471 CD LYS A 683 45.409 -1.985 -8.587 1.00 0.00 C ATOM 472 CE LYS A 683 46.880 -1.566 -8.516 1.00 0.00 C ATOM 473 NZ LYS A 683 47.185 -1.007 -9.863 1.00 0.00 N ATOM 474 OXT LYS A 683 45.882 1.525 -5.333 1.00 0.00 O ATOM 0 H LYS A 683 44.501 -1.144 -3.997 1.00 0.00 H new ATOM 0 HA LYS A 683 46.793 -1.536 -5.740 1.00 0.00 H new ATOM 0 HB2 LYS A 683 43.869 -1.030 -5.767 1.00 0.00 H new ATOM 0 HB3 LYS A 683 44.678 -0.156 -7.052 1.00 0.00 H new ATOM 0 HG2 LYS A 683 45.582 -2.988 -6.678 1.00 0.00 H new ATOM 0 HG3 LYS A 683 43.931 -2.803 -7.236 1.00 0.00 H new ATOM 0 HD2 LYS A 683 45.300 -2.858 -9.230 1.00 0.00 H new ATOM 0 HD3 LYS A 683 44.814 -1.186 -9.029 1.00 0.00 H new ATOM 0 HE2 LYS A 683 47.042 -0.824 -7.734 1.00 0.00 H new ATOM 0 HE3 LYS A 683 47.522 -2.416 -8.286 1.00 0.00 H new ATOM 0 HZ1 LYS A 683 48.177 -0.697 -9.894 1.00 0.00 H new ATOM 0 HZ2 LYS A 683 47.028 -1.738 -10.586 1.00 0.00 H new ATOM 0 HZ3 LYS A 683 46.563 -0.195 -10.051 1.00 0.00 H new