USER MOD reduce.3.24.130724 H: found=0, std=0, add=203, rem=0, adj=5 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 668 ASN : amide:sc= -0.15 X(o=-0.15,f=-0.01) USER MOD Single : A 671 SER OG : rot 180:sc= 0 USER MOD Single : A 674 SER OG : rot -25:sc= 0.543 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 26.194 -27.625 -8.504 1.00 0.00 N ATOM 53 CA LEU A 660 27.437 -27.115 -9.156 1.00 0.00 C ATOM 54 C LEU A 660 27.252 -27.053 -10.670 1.00 0.00 C ATOM 55 O LEU A 660 27.894 -26.283 -11.357 1.00 0.00 O ATOM 56 CB LEU A 660 28.522 -28.127 -8.791 1.00 0.00 C ATOM 57 CG LEU A 660 28.710 -28.147 -7.274 1.00 0.00 C ATOM 58 CD1 LEU A 660 29.638 -29.301 -6.889 1.00 0.00 C ATOM 59 CD2 LEU A 660 29.329 -26.823 -6.821 1.00 0.00 C ATOM 0 HA LEU A 660 27.691 -26.108 -8.825 1.00 0.00 H new ATOM 0 HB2 LEU A 660 28.244 -29.119 -9.147 1.00 0.00 H new ATOM 0 HB3 LEU A 660 29.459 -27.864 -9.281 1.00 0.00 H new ATOM 0 HG LEU A 660 27.743 -28.282 -6.790 1.00 0.00 H new ATOM 0 HD11 LEU A 660 29.772 -29.315 -5.807 1.00 0.00 H new ATOM 0 HD12 LEU A 660 29.199 -30.245 -7.212 1.00 0.00 H new ATOM 0 HD13 LEU A 660 30.606 -29.167 -7.373 1.00 0.00 H new ATOM 0 HD21 LEU A 660 29.464 -26.836 -5.739 1.00 0.00 H new ATOM 0 HD22 LEU A 660 30.296 -26.689 -7.306 1.00 0.00 H new ATOM 0 HD23 LEU A 660 28.669 -26.000 -7.095 1.00 0.00 H new ATOM 71 N LEU A 661 26.379 -27.863 -11.188 1.00 0.00 N ATOM 72 CA LEU A 661 26.135 -27.871 -12.657 1.00 0.00 C ATOM 73 C LEU A 661 25.330 -26.650 -13.065 1.00 0.00 C ATOM 74 O LEU A 661 25.680 -25.916 -13.968 1.00 0.00 O ATOM 75 CB LEU A 661 25.342 -29.143 -12.910 1.00 0.00 C ATOM 76 CG LEU A 661 26.321 -30.304 -13.066 1.00 0.00 C ATOM 77 CD1 LEU A 661 25.986 -31.393 -12.053 1.00 0.00 C ATOM 78 CD2 LEU A 661 26.217 -30.864 -14.482 1.00 0.00 C ATOM 0 H LEU A 661 25.818 -28.527 -10.655 1.00 0.00 H new ATOM 0 HA LEU A 661 27.061 -27.843 -13.232 1.00 0.00 H new ATOM 0 HB2 LEU A 661 24.658 -29.333 -12.083 1.00 0.00 H new ATOM 0 HB3 LEU A 661 24.734 -29.037 -13.808 1.00 0.00 H new ATOM 0 HG LEU A 661 27.338 -29.953 -12.890 1.00 0.00 H new ATOM 0 HD11 LEU A 661 26.685 -32.222 -12.165 1.00 0.00 H new ATOM 0 HD12 LEU A 661 26.062 -30.987 -11.044 1.00 0.00 H new ATOM 0 HD13 LEU A 661 24.970 -31.750 -12.225 1.00 0.00 H new ATOM 0 HD21 LEU A 661 26.915 -31.693 -14.597 1.00 0.00 H new ATOM 0 HD22 LEU A 661 25.201 -31.217 -14.660 1.00 0.00 H new ATOM 0 HD23 LEU A 661 26.461 -30.082 -15.201 1.00 0.00 H new ATOM 90 N ALA A 662 24.254 -26.445 -12.390 1.00 0.00 N ATOM 91 CA ALA A 662 23.376 -25.283 -12.687 1.00 0.00 C ATOM 92 C ALA A 662 24.137 -23.988 -12.436 1.00 0.00 C ATOM 93 O ALA A 662 24.139 -23.452 -11.344 1.00 0.00 O ATOM 94 CB ALA A 662 22.212 -25.411 -11.705 1.00 0.00 C ATOM 0 H ALA A 662 23.931 -27.041 -11.627 1.00 0.00 H new ATOM 0 HA ALA A 662 23.038 -25.267 -13.723 1.00 0.00 H new ATOM 0 HB1 ALA A 662 21.514 -24.588 -11.858 1.00 0.00 H new ATOM 0 HB2 ALA A 662 21.698 -26.358 -11.871 1.00 0.00 H new ATOM 0 HB3 ALA A 662 22.592 -25.379 -10.684 1.00 0.00 H new ATOM 100 N LEU A 663 24.790 -23.488 -13.439 1.00 0.00 N ATOM 101 CA LEU A 663 25.565 -22.232 -13.275 1.00 0.00 C ATOM 102 C LEU A 663 24.642 -21.031 -13.081 1.00 0.00 C ATOM 103 O LEU A 663 25.082 -19.961 -12.705 1.00 0.00 O ATOM 104 CB LEU A 663 26.421 -22.123 -14.528 1.00 0.00 C ATOM 105 CG LEU A 663 27.713 -22.903 -14.269 1.00 0.00 C ATOM 106 CD1 LEU A 663 28.031 -23.805 -15.455 1.00 0.00 C ATOM 107 CD2 LEU A 663 28.866 -21.927 -14.039 1.00 0.00 C ATOM 0 H LEU A 663 24.822 -23.897 -14.373 1.00 0.00 H new ATOM 0 HA LEU A 663 26.189 -22.246 -12.381 1.00 0.00 H new ATOM 0 HB2 LEU A 663 25.893 -22.530 -15.390 1.00 0.00 H new ATOM 0 HB3 LEU A 663 26.641 -21.079 -14.753 1.00 0.00 H new ATOM 0 HG LEU A 663 27.580 -23.522 -13.382 1.00 0.00 H new ATOM 0 HD11 LEU A 663 28.952 -24.354 -15.258 1.00 0.00 H new ATOM 0 HD12 LEU A 663 27.213 -24.510 -15.605 1.00 0.00 H new ATOM 0 HD13 LEU A 663 28.156 -23.197 -16.351 1.00 0.00 H new ATOM 0 HD21 LEU A 663 29.784 -22.485 -13.855 1.00 0.00 H new ATOM 0 HD22 LEU A 663 28.993 -21.300 -14.921 1.00 0.00 H new ATOM 0 HD23 LEU A 663 28.644 -21.299 -13.176 1.00 0.00 H new ATOM 119 N ASP A 664 23.363 -21.198 -13.282 1.00 0.00 N ATOM 120 CA ASP A 664 22.431 -20.058 -13.046 1.00 0.00 C ATOM 121 C ASP A 664 22.541 -19.643 -11.572 1.00 0.00 C ATOM 122 O ASP A 664 22.267 -18.520 -11.202 1.00 0.00 O ATOM 123 CB ASP A 664 21.036 -20.604 -13.355 1.00 0.00 C ATOM 124 CG ASP A 664 20.936 -20.938 -14.844 1.00 0.00 C ATOM 125 OD1 ASP A 664 21.495 -21.948 -15.242 1.00 0.00 O ATOM 126 OD2 ASP A 664 20.303 -20.181 -15.561 1.00 0.00 O ATOM 0 H ASP A 664 22.926 -22.065 -13.596 1.00 0.00 H new ATOM 0 HA ASP A 664 22.652 -19.186 -13.661 1.00 0.00 H new ATOM 0 HB2 ASP A 664 20.842 -21.495 -12.758 1.00 0.00 H new ATOM 0 HB3 ASP A 664 20.278 -19.869 -13.085 1.00 0.00 H new ATOM 131 N SER A 665 22.960 -20.563 -10.737 1.00 0.00 N ATOM 132 CA SER A 665 23.121 -20.269 -9.282 1.00 0.00 C ATOM 133 C SER A 665 24.557 -19.808 -8.991 1.00 0.00 C ATOM 134 O SER A 665 24.842 -19.249 -7.950 1.00 0.00 O ATOM 135 CB SER A 665 22.829 -21.591 -8.575 1.00 0.00 C ATOM 136 OG SER A 665 23.321 -21.530 -7.243 1.00 0.00 O ATOM 0 H SER A 665 23.200 -21.517 -11.008 1.00 0.00 H new ATOM 0 HA SER A 665 22.457 -19.473 -8.946 1.00 0.00 H new ATOM 0 HB2 SER A 665 21.756 -21.785 -8.570 1.00 0.00 H new ATOM 0 HB3 SER A 665 23.299 -22.415 -9.111 1.00 0.00 H new ATOM 0 HG SER A 665 23.134 -22.376 -6.786 1.00 0.00 H new ATOM 142 N TRP A 666 25.456 -20.020 -9.918 1.00 0.00 N ATOM 143 CA TRP A 666 26.867 -19.577 -9.717 1.00 0.00 C ATOM 144 C TRP A 666 26.958 -18.057 -9.831 1.00 0.00 C ATOM 145 O TRP A 666 27.796 -17.427 -9.221 1.00 0.00 O ATOM 146 CB TRP A 666 27.667 -20.199 -10.852 1.00 0.00 C ATOM 147 CG TRP A 666 28.133 -21.556 -10.488 1.00 0.00 C ATOM 148 CD1 TRP A 666 27.438 -22.698 -10.624 1.00 0.00 C ATOM 149 CD2 TRP A 666 29.407 -21.910 -9.941 1.00 0.00 C ATOM 150 NE1 TRP A 666 28.236 -23.753 -10.221 1.00 0.00 N ATOM 151 CE2 TRP A 666 29.467 -23.308 -9.771 1.00 0.00 C ATOM 152 CE3 TRP A 666 30.502 -21.137 -9.589 1.00 0.00 C ATOM 153 CZ2 TRP A 666 30.608 -23.925 -9.257 1.00 0.00 C ATOM 154 CZ3 TRP A 666 31.658 -21.741 -9.066 1.00 0.00 C ATOM 155 CH2 TRP A 666 31.711 -23.137 -8.900 1.00 0.00 C ATOM 0 H TRP A 666 25.272 -20.483 -10.808 1.00 0.00 H new ATOM 0 HA TRP A 666 27.237 -19.875 -8.736 1.00 0.00 H new ATOM 0 HB2 TRP A 666 27.052 -20.250 -11.750 1.00 0.00 H new ATOM 0 HB3 TRP A 666 28.523 -19.567 -11.088 1.00 0.00 H new ATOM 0 HD1 TRP A 666 26.424 -22.779 -10.988 1.00 0.00 H new ATOM 0 HE1 TRP A 666 27.954 -24.733 -10.251 1.00 0.00 H new ATOM 0 HE3 TRP A 666 30.467 -20.065 -9.717 1.00 0.00 H new ATOM 0 HZ2 TRP A 666 30.641 -24.998 -9.136 1.00 0.00 H new ATOM 0 HZ3 TRP A 666 32.507 -21.133 -8.791 1.00 0.00 H new ATOM 0 HH2 TRP A 666 32.600 -23.601 -8.498 1.00 0.00 H new ATOM 166 N LYS A 667 26.099 -17.462 -10.619 1.00 0.00 N ATOM 167 CA LYS A 667 26.126 -15.979 -10.782 1.00 0.00 C ATOM 168 C LYS A 667 26.116 -15.305 -9.414 1.00 0.00 C ATOM 169 O LYS A 667 26.845 -14.365 -9.164 1.00 0.00 O ATOM 170 CB LYS A 667 24.845 -15.643 -11.546 1.00 0.00 C ATOM 171 CG LYS A 667 25.050 -15.925 -13.037 1.00 0.00 C ATOM 172 CD LYS A 667 24.098 -15.053 -13.857 1.00 0.00 C ATOM 173 CE LYS A 667 24.792 -13.740 -14.221 1.00 0.00 C ATOM 174 NZ LYS A 667 24.379 -13.462 -15.625 1.00 0.00 N ATOM 0 H LYS A 667 25.378 -17.942 -11.158 1.00 0.00 H new ATOM 0 HA LYS A 667 27.018 -15.636 -11.306 1.00 0.00 H new ATOM 0 HB2 LYS A 667 24.015 -16.237 -11.164 1.00 0.00 H new ATOM 0 HB3 LYS A 667 24.584 -14.596 -11.396 1.00 0.00 H new ATOM 0 HG2 LYS A 667 26.083 -15.719 -13.318 1.00 0.00 H new ATOM 0 HG3 LYS A 667 24.867 -16.979 -13.247 1.00 0.00 H new ATOM 0 HD2 LYS A 667 23.795 -15.579 -14.762 1.00 0.00 H new ATOM 0 HD3 LYS A 667 23.191 -14.851 -13.287 1.00 0.00 H new ATOM 0 HE2 LYS A 667 24.487 -12.934 -13.553 1.00 0.00 H new ATOM 0 HE3 LYS A 667 25.875 -13.830 -14.139 1.00 0.00 H new ATOM 0 HZ1 LYS A 667 24.816 -12.575 -15.946 1.00 0.00 H new ATOM 0 HZ2 LYS A 667 24.688 -14.242 -16.239 1.00 0.00 H new ATOM 0 HZ3 LYS A 667 23.344 -13.374 -15.671 1.00 0.00 H new ATOM 188 N ASN A 668 25.320 -15.812 -8.510 1.00 0.00 N ATOM 189 CA ASN A 668 25.296 -15.234 -7.139 1.00 0.00 C ATOM 190 C ASN A 668 26.661 -15.478 -6.502 1.00 0.00 C ATOM 191 O ASN A 668 27.137 -14.695 -5.704 1.00 0.00 O ATOM 192 CB ASN A 668 24.193 -15.985 -6.391 1.00 0.00 C ATOM 193 CG ASN A 668 22.853 -15.759 -7.093 1.00 0.00 C ATOM 194 OD1 ASN A 668 22.121 -16.695 -7.345 1.00 0.00 O ATOM 195 ND2 ASN A 668 22.498 -14.547 -7.421 1.00 0.00 N ATOM 0 H ASN A 668 24.689 -16.598 -8.663 1.00 0.00 H new ATOM 0 HA ASN A 668 25.100 -14.162 -7.124 1.00 0.00 H new ATOM 0 HB2 ASN A 668 24.422 -17.050 -6.357 1.00 0.00 H new ATOM 0 HB3 ASN A 668 24.138 -15.638 -5.359 1.00 0.00 H new ATOM 0 HD21 ASN A 668 21.606 -14.386 -7.889 1.00 0.00 H new ATOM 0 HD22 ASN A 668 23.112 -13.761 -7.210 1.00 0.00 H new ATOM 202 N LEU A 669 27.306 -16.554 -6.875 1.00 0.00 N ATOM 203 CA LEU A 669 28.653 -16.853 -6.325 1.00 0.00 C ATOM 204 C LEU A 669 29.683 -15.964 -7.031 1.00 0.00 C ATOM 205 O LEU A 669 30.600 -15.453 -6.418 1.00 0.00 O ATOM 206 CB LEU A 669 28.857 -18.335 -6.639 1.00 0.00 C ATOM 207 CG LEU A 669 30.331 -18.745 -6.537 1.00 0.00 C ATOM 208 CD1 LEU A 669 31.059 -17.962 -5.442 1.00 0.00 C ATOM 209 CD2 LEU A 669 30.372 -20.220 -6.193 1.00 0.00 C ATOM 0 H LEU A 669 26.951 -17.240 -7.541 1.00 0.00 H new ATOM 0 HA LEU A 669 28.757 -16.659 -5.257 1.00 0.00 H new ATOM 0 HB2 LEU A 669 28.265 -18.937 -5.950 1.00 0.00 H new ATOM 0 HB3 LEU A 669 28.490 -18.547 -7.643 1.00 0.00 H new ATOM 0 HG LEU A 669 30.827 -18.535 -7.485 1.00 0.00 H new ATOM 0 HD11 LEU A 669 32.101 -18.279 -5.399 1.00 0.00 H new ATOM 0 HD12 LEU A 669 31.013 -16.896 -5.665 1.00 0.00 H new ATOM 0 HD13 LEU A 669 30.582 -18.152 -4.480 1.00 0.00 H new ATOM 0 HD21 LEU A 669 31.409 -20.546 -6.112 1.00 0.00 H new ATOM 0 HD22 LEU A 669 29.864 -20.386 -5.243 1.00 0.00 H new ATOM 0 HD23 LEU A 669 29.872 -20.790 -6.976 1.00 0.00 H new ATOM 221 N TRP A 670 29.518 -15.744 -8.313 1.00 0.00 N ATOM 222 CA TRP A 670 30.472 -14.858 -9.041 1.00 0.00 C ATOM 223 C TRP A 670 30.427 -13.473 -8.402 1.00 0.00 C ATOM 224 O TRP A 670 31.417 -12.771 -8.341 1.00 0.00 O ATOM 225 CB TRP A 670 29.970 -14.816 -10.480 1.00 0.00 C ATOM 226 CG TRP A 670 30.382 -16.051 -11.225 1.00 0.00 C ATOM 227 CD1 TRP A 670 29.966 -16.344 -12.473 1.00 0.00 C ATOM 228 CD2 TRP A 670 31.263 -17.154 -10.820 1.00 0.00 C ATOM 229 NE1 TRP A 670 30.527 -17.542 -12.870 1.00 0.00 N ATOM 230 CE2 TRP A 670 31.333 -18.081 -11.891 1.00 0.00 C ATOM 231 CE3 TRP A 670 32.002 -17.444 -9.652 1.00 0.00 C ATOM 232 CZ2 TRP A 670 32.101 -19.242 -11.808 1.00 0.00 C ATOM 233 CZ3 TRP A 670 32.774 -18.613 -9.569 1.00 0.00 C ATOM 234 CH2 TRP A 670 32.824 -19.509 -10.645 1.00 0.00 C ATOM 0 H TRP A 670 28.768 -16.138 -8.881 1.00 0.00 H new ATOM 0 HA TRP A 670 31.503 -15.210 -9.003 1.00 0.00 H new ATOM 0 HB2 TRP A 670 28.884 -14.726 -10.488 1.00 0.00 H new ATOM 0 HB3 TRP A 670 30.366 -13.934 -10.982 1.00 0.00 H new ATOM 0 HD1 TRP A 670 29.299 -15.738 -13.068 1.00 0.00 H new ATOM 0 HE1 TRP A 670 30.364 -17.976 -13.779 1.00 0.00 H new ATOM 0 HE3 TRP A 670 31.973 -16.761 -8.816 1.00 0.00 H new ATOM 0 HZ2 TRP A 670 32.136 -19.931 -12.639 1.00 0.00 H new ATOM 0 HZ3 TRP A 670 33.333 -18.823 -8.669 1.00 0.00 H new ATOM 0 HH2 TRP A 670 33.422 -20.406 -10.574 1.00 0.00 H new ATOM 245 N SER A 671 29.282 -13.088 -7.908 1.00 0.00 N ATOM 246 CA SER A 671 29.151 -11.760 -7.250 1.00 0.00 C ATOM 247 C SER A 671 29.954 -11.756 -5.950 1.00 0.00 C ATOM 248 O SER A 671 30.435 -10.735 -5.499 1.00 0.00 O ATOM 249 CB SER A 671 27.658 -11.631 -6.939 1.00 0.00 C ATOM 250 OG SER A 671 27.063 -10.729 -7.864 1.00 0.00 O ATOM 0 H SER A 671 28.426 -13.642 -7.933 1.00 0.00 H new ATOM 0 HA SER A 671 29.518 -10.943 -7.871 1.00 0.00 H new ATOM 0 HB2 SER A 671 27.176 -12.606 -7.003 1.00 0.00 H new ATOM 0 HB3 SER A 671 27.517 -11.271 -5.920 1.00 0.00 H new ATOM 0 HG SER A 671 26.106 -10.645 -7.669 1.00 0.00 H new ATOM 256 N TRP A 672 30.068 -12.905 -5.336 1.00 0.00 N ATOM 257 CA TRP A 672 30.801 -13.015 -4.044 1.00 0.00 C ATOM 258 C TRP A 672 32.301 -12.811 -4.263 1.00 0.00 C ATOM 259 O TRP A 672 32.958 -12.076 -3.553 1.00 0.00 O ATOM 260 CB TRP A 672 30.526 -14.448 -3.573 1.00 0.00 C ATOM 261 CG TRP A 672 30.126 -14.448 -2.137 1.00 0.00 C ATOM 262 CD1 TRP A 672 29.025 -13.845 -1.638 1.00 0.00 C ATOM 263 CD2 TRP A 672 30.798 -15.076 -1.009 1.00 0.00 C ATOM 264 NE1 TRP A 672 28.982 -14.054 -0.271 1.00 0.00 N ATOM 265 CE2 TRP A 672 30.055 -14.809 0.164 1.00 0.00 C ATOM 266 CE3 TRP A 672 31.972 -15.842 -0.893 1.00 0.00 C ATOM 267 CZ2 TRP A 672 30.461 -15.285 1.411 1.00 0.00 C ATOM 268 CZ3 TRP A 672 32.384 -16.324 0.360 1.00 0.00 C ATOM 269 CH2 TRP A 672 31.631 -16.046 1.510 1.00 0.00 C ATOM 0 H TRP A 672 29.678 -13.782 -5.681 1.00 0.00 H new ATOM 0 HA TRP A 672 30.482 -12.266 -3.319 1.00 0.00 H new ATOM 0 HB2 TRP A 672 29.736 -14.893 -4.178 1.00 0.00 H new ATOM 0 HB3 TRP A 672 31.417 -15.061 -3.710 1.00 0.00 H new ATOM 0 HD1 TRP A 672 28.297 -13.291 -2.212 1.00 0.00 H new ATOM 0 HE1 TRP A 672 28.249 -13.695 0.341 1.00 0.00 H new ATOM 0 HE3 TRP A 672 32.560 -16.061 -1.772 1.00 0.00 H new ATOM 0 HZ2 TRP A 672 29.877 -15.068 2.293 1.00 0.00 H new ATOM 0 HZ3 TRP A 672 33.286 -16.912 0.439 1.00 0.00 H new ATOM 0 HH2 TRP A 672 31.954 -16.419 2.471 1.00 0.00 H new ATOM 300 N SER A 674 34.697 -11.010 -5.871 1.00 0.00 N ATOM 301 CA SER A 674 34.950 -9.775 -6.668 1.00 0.00 C ATOM 302 C SER A 674 36.451 -9.614 -6.930 1.00 0.00 C ATOM 303 O SER A 674 36.987 -8.524 -6.885 1.00 0.00 O ATOM 304 CB SER A 674 34.432 -8.629 -5.799 1.00 0.00 C ATOM 305 OG SER A 674 34.902 -8.800 -4.469 1.00 0.00 O ATOM 0 HA SER A 674 34.458 -9.803 -7.640 1.00 0.00 H new ATOM 0 HB2 SER A 674 34.772 -7.673 -6.197 1.00 0.00 H new ATOM 0 HB3 SER A 674 33.342 -8.611 -5.813 1.00 0.00 H new ATOM 0 HG SER A 674 35.088 -9.748 -4.307 1.00 0.00 H new ATOM 311 N ILE A 675 37.132 -10.696 -7.205 1.00 0.00 N ATOM 312 CA ILE A 675 38.593 -10.625 -7.472 1.00 0.00 C ATOM 313 C ILE A 675 38.872 -9.711 -8.649 1.00 0.00 C ATOM 314 O ILE A 675 39.753 -8.877 -8.602 1.00 0.00 O ATOM 315 CB ILE A 675 38.958 -12.066 -7.808 1.00 0.00 C ATOM 316 CG1 ILE A 675 38.940 -12.881 -6.522 1.00 0.00 C ATOM 317 CG2 ILE A 675 40.339 -12.132 -8.466 1.00 0.00 C ATOM 318 CD1 ILE A 675 39.813 -12.188 -5.485 1.00 0.00 C ATOM 0 H ILE A 675 36.732 -11.633 -7.256 1.00 0.00 H new ATOM 0 HA ILE A 675 39.166 -10.225 -6.635 1.00 0.00 H new ATOM 0 HB ILE A 675 38.235 -12.474 -8.514 1.00 0.00 H new ATOM 0 HG12 ILE A 675 37.919 -12.977 -6.151 1.00 0.00 H new ATOM 0 HG13 ILE A 675 39.307 -13.890 -6.710 1.00 0.00 H new ATOM 0 HG21 ILE A 675 40.582 -13.169 -8.699 1.00 0.00 H new ATOM 0 HG22 ILE A 675 40.333 -11.546 -9.385 1.00 0.00 H new ATOM 0 HG23 ILE A 675 41.087 -11.728 -7.784 1.00 0.00 H new ATOM 0 HD11 ILE A 675 39.806 -12.765 -4.560 1.00 0.00 H new ATOM 0 HD12 ILE A 675 40.834 -12.115 -5.859 1.00 0.00 H new ATOM 0 HD13 ILE A 675 39.424 -11.188 -5.292 1.00 0.00 H new ATOM 330 N THR A 676 38.140 -9.868 -9.712 1.00 0.00 N ATOM 331 CA THR A 676 38.373 -9.011 -10.902 1.00 0.00 C ATOM 332 C THR A 676 38.436 -7.540 -10.474 1.00 0.00 C ATOM 333 O THR A 676 38.987 -6.697 -11.156 1.00 0.00 O ATOM 334 CB THR A 676 37.160 -9.248 -11.797 1.00 0.00 C ATOM 335 OG1 THR A 676 35.975 -8.947 -11.072 1.00 0.00 O ATOM 336 CG2 THR A 676 37.129 -10.709 -12.241 1.00 0.00 C ATOM 0 H THR A 676 37.390 -10.553 -9.808 1.00 0.00 H new ATOM 0 HA THR A 676 39.309 -9.244 -11.410 1.00 0.00 H new ATOM 0 HB THR A 676 37.224 -8.606 -12.675 1.00 0.00 H new ATOM 0 HG1 THR A 676 35.194 -9.097 -11.645 1.00 0.00 H new ATOM 0 HG21 THR A 676 36.262 -10.877 -12.880 1.00 0.00 H new ATOM 0 HG22 THR A 676 38.039 -10.940 -12.795 1.00 0.00 H new ATOM 0 HG23 THR A 676 37.064 -11.354 -11.365 1.00 0.00 H new ATOM 344 N ASN A 677 37.898 -7.247 -9.317 1.00 0.00 N ATOM 345 CA ASN A 677 37.940 -5.857 -8.785 1.00 0.00 C ATOM 346 C ASN A 677 39.300 -5.612 -8.135 1.00 0.00 C ATOM 347 O ASN A 677 39.853 -4.533 -8.195 1.00 0.00 O ATOM 348 CB ASN A 677 36.827 -5.800 -7.738 1.00 0.00 C ATOM 349 CG ASN A 677 36.436 -4.342 -7.486 1.00 0.00 C ATOM 350 OD1 ASN A 677 35.611 -3.793 -8.188 1.00 0.00 O ATOM 351 ND2 ASN A 677 36.998 -3.688 -6.507 1.00 0.00 N ATOM 0 H ASN A 677 37.427 -7.921 -8.714 1.00 0.00 H new ATOM 0 HA ASN A 677 37.802 -5.101 -9.558 1.00 0.00 H new ATOM 0 HB2 ASN A 677 35.961 -6.366 -8.082 1.00 0.00 H new ATOM 0 HB3 ASN A 677 37.162 -6.263 -6.810 1.00 0.00 H new ATOM 0 HD21 ASN A 677 36.744 -2.716 -6.331 1.00 0.00 H new ATOM 0 HD22 ASN A 677 37.691 -4.149 -5.917 1.00 0.00 H new ATOM 358 N TRP A 678 39.839 -6.625 -7.510 1.00 0.00 N ATOM 359 CA TRP A 678 41.152 -6.495 -6.850 1.00 0.00 C ATOM 360 C TRP A 678 42.277 -6.662 -7.874 1.00 0.00 C ATOM 361 O TRP A 678 43.355 -6.119 -7.726 1.00 0.00 O ATOM 362 CB TRP A 678 41.159 -7.611 -5.806 1.00 0.00 C ATOM 363 CG TRP A 678 42.125 -8.666 -6.195 1.00 0.00 C ATOM 364 CD1 TRP A 678 41.844 -9.781 -6.868 1.00 0.00 C ATOM 365 CD2 TRP A 678 43.526 -8.677 -5.946 1.00 0.00 C ATOM 366 NE1 TRP A 678 43.013 -10.515 -7.022 1.00 0.00 N ATOM 367 CE2 TRP A 678 44.090 -9.854 -6.464 1.00 0.00 C ATOM 368 CE3 TRP A 678 44.327 -7.767 -5.310 1.00 0.00 C ATOM 369 CZ2 TRP A 678 45.456 -10.115 -6.341 1.00 0.00 C ATOM 370 CZ3 TRP A 678 45.706 -7.999 -5.172 1.00 0.00 C ATOM 371 CH2 TRP A 678 46.272 -9.179 -5.689 1.00 0.00 C ATOM 0 H TRP A 678 39.411 -7.548 -7.433 1.00 0.00 H new ATOM 0 HA TRP A 678 41.310 -5.518 -6.394 1.00 0.00 H new ATOM 0 HB2 TRP A 678 41.425 -7.205 -4.830 1.00 0.00 H new ATOM 0 HB3 TRP A 678 40.161 -8.038 -5.712 1.00 0.00 H new ATOM 0 HD1 TRP A 678 40.869 -10.067 -7.233 1.00 0.00 H new ATOM 0 HE1 TRP A 678 43.069 -11.422 -7.486 1.00 0.00 H new ATOM 0 HE3 TRP A 678 43.895 -6.862 -4.910 1.00 0.00 H new ATOM 0 HZ2 TRP A 678 45.878 -11.025 -6.742 1.00 0.00 H new ATOM 0 HZ3 TRP A 678 46.330 -7.274 -4.671 1.00 0.00 H new ATOM 0 HH2 TRP A 678 47.331 -9.363 -5.584 1.00 0.00 H new ATOM 382 N LEU A 679 42.026 -7.409 -8.914 1.00 0.00 N ATOM 383 CA LEU A 679 43.069 -7.614 -9.956 1.00 0.00 C ATOM 384 C LEU A 679 43.162 -6.387 -10.868 1.00 0.00 C ATOM 385 O LEU A 679 44.137 -6.197 -11.568 1.00 0.00 O ATOM 386 CB LEU A 679 42.613 -8.829 -10.750 1.00 0.00 C ATOM 387 CG LEU A 679 43.173 -10.103 -10.114 1.00 0.00 C ATOM 388 CD1 LEU A 679 43.014 -11.241 -11.097 1.00 0.00 C ATOM 389 CD2 LEU A 679 44.664 -9.941 -9.796 1.00 0.00 C ATOM 0 H LEU A 679 41.141 -7.887 -9.087 1.00 0.00 H new ATOM 0 HA LEU A 679 44.056 -7.761 -9.518 1.00 0.00 H new ATOM 0 HB2 LEU A 679 41.524 -8.872 -10.774 1.00 0.00 H new ATOM 0 HB3 LEU A 679 42.952 -8.748 -11.783 1.00 0.00 H new ATOM 0 HG LEU A 679 42.633 -10.303 -9.189 1.00 0.00 H new ATOM 0 HD11 LEU A 679 43.409 -12.158 -10.659 1.00 0.00 H new ATOM 0 HD12 LEU A 679 41.958 -11.376 -11.330 1.00 0.00 H new ATOM 0 HD13 LEU A 679 43.561 -11.011 -12.011 1.00 0.00 H new ATOM 0 HD21 LEU A 679 45.042 -10.858 -9.345 1.00 0.00 H new ATOM 0 HD22 LEU A 679 45.212 -9.737 -10.716 1.00 0.00 H new ATOM 0 HD23 LEU A 679 44.800 -9.112 -9.101 1.00 0.00 H new ATOM 401 N TRP A 680 42.157 -5.555 -10.867 1.00 0.00 N ATOM 402 CA TRP A 680 42.190 -4.342 -11.734 1.00 0.00 C ATOM 403 C TRP A 680 43.251 -3.356 -11.221 1.00 0.00 C ATOM 404 O TRP A 680 43.749 -2.525 -11.955 1.00 0.00 O ATOM 405 CB TRP A 680 40.760 -3.767 -11.656 1.00 0.00 C ATOM 406 CG TRP A 680 40.759 -2.370 -11.116 1.00 0.00 C ATOM 407 CD1 TRP A 680 40.259 -2.008 -9.913 1.00 0.00 C ATOM 408 CD2 TRP A 680 41.258 -1.148 -11.736 1.00 0.00 C ATOM 409 NE1 TRP A 680 40.421 -0.647 -9.751 1.00 0.00 N ATOM 410 CE2 TRP A 680 41.033 -0.070 -10.846 1.00 0.00 C ATOM 411 CE3 TRP A 680 41.879 -0.872 -12.967 1.00 0.00 C ATOM 412 CZ2 TRP A 680 41.411 1.234 -11.167 1.00 0.00 C ATOM 413 CZ3 TRP A 680 42.261 0.439 -13.294 1.00 0.00 C ATOM 414 CH2 TRP A 680 42.027 1.490 -12.395 1.00 0.00 C ATOM 0 H TRP A 680 41.314 -5.662 -10.303 1.00 0.00 H new ATOM 0 HA TRP A 680 42.466 -4.557 -12.766 1.00 0.00 H new ATOM 0 HB2 TRP A 680 40.309 -3.775 -12.648 1.00 0.00 H new ATOM 0 HB3 TRP A 680 40.145 -4.404 -11.021 1.00 0.00 H new ATOM 0 HD1 TRP A 680 39.806 -2.676 -9.195 1.00 0.00 H new ATOM 0 HE1 TRP A 680 40.125 -0.130 -8.923 1.00 0.00 H new ATOM 0 HE3 TRP A 680 42.064 -1.674 -13.666 1.00 0.00 H new ATOM 0 HZ2 TRP A 680 41.229 2.040 -10.471 1.00 0.00 H new ATOM 0 HZ3 TRP A 680 42.737 0.639 -14.242 1.00 0.00 H new ATOM 0 HH2 TRP A 680 42.323 2.497 -12.652 1.00 0.00 H new ATOM 425 N TYR A 681 43.620 -3.465 -9.970 1.00 0.00 N ATOM 426 CA TYR A 681 44.671 -2.557 -9.416 1.00 0.00 C ATOM 427 C TYR A 681 46.047 -3.007 -9.925 1.00 0.00 C ATOM 428 O TYR A 681 46.991 -2.242 -9.935 1.00 0.00 O ATOM 429 CB TYR A 681 44.569 -2.714 -7.897 1.00 0.00 C ATOM 430 CG TYR A 681 45.614 -1.854 -7.225 1.00 0.00 C ATOM 431 CD1 TYR A 681 45.489 -0.460 -7.242 1.00 0.00 C ATOM 432 CD2 TYR A 681 46.708 -2.451 -6.587 1.00 0.00 C ATOM 433 CE1 TYR A 681 46.458 0.337 -6.621 1.00 0.00 C ATOM 434 CE2 TYR A 681 47.676 -1.654 -5.965 1.00 0.00 C ATOM 435 CZ TYR A 681 47.552 -0.260 -5.982 1.00 0.00 C ATOM 436 OH TYR A 681 48.506 0.526 -5.369 1.00 0.00 O ATOM 0 H TYR A 681 43.240 -4.142 -9.309 1.00 0.00 H new ATOM 0 HA TYR A 681 44.539 -1.518 -9.717 1.00 0.00 H new ATOM 0 HB2 TYR A 681 43.574 -2.426 -7.558 1.00 0.00 H new ATOM 0 HB3 TYR A 681 44.710 -3.759 -7.619 1.00 0.00 H new ATOM 0 HD1 TYR A 681 44.645 0.001 -7.734 1.00 0.00 H new ATOM 0 HD2 TYR A 681 46.805 -3.527 -6.575 1.00 0.00 H new ATOM 0 HE1 TYR A 681 46.362 1.413 -6.635 1.00 0.00 H new ATOM 0 HE2 TYR A 681 48.519 -2.115 -5.472 1.00 0.00 H new ATOM 0 HH TYR A 681 49.196 -0.046 -4.973 1.00 0.00 H new ATOM 446 N ILE A 682 46.171 -4.239 -10.341 1.00 0.00 N ATOM 447 CA ILE A 682 47.485 -4.720 -10.837 1.00 0.00 C ATOM 448 C ILE A 682 47.398 -5.178 -12.292 1.00 0.00 C ATOM 449 O ILE A 682 48.400 -5.380 -12.951 1.00 0.00 O ATOM 450 CB ILE A 682 47.848 -5.880 -9.933 1.00 0.00 C ATOM 451 CG1 ILE A 682 46.641 -6.777 -9.714 1.00 0.00 C ATOM 452 CG2 ILE A 682 48.344 -5.350 -8.587 1.00 0.00 C ATOM 453 CD1 ILE A 682 47.127 -8.209 -9.566 1.00 0.00 C ATOM 0 H ILE A 682 45.419 -4.928 -10.357 1.00 0.00 H new ATOM 0 HA ILE A 682 48.234 -3.929 -10.814 1.00 0.00 H new ATOM 0 HB ILE A 682 48.638 -6.461 -10.409 1.00 0.00 H new ATOM 0 HG12 ILE A 682 46.096 -6.468 -8.822 1.00 0.00 H new ATOM 0 HG13 ILE A 682 45.951 -6.696 -10.554 1.00 0.00 H new ATOM 0 HG21 ILE A 682 48.604 -6.188 -7.940 1.00 0.00 H new ATOM 0 HG22 ILE A 682 49.224 -4.726 -8.744 1.00 0.00 H new ATOM 0 HG23 ILE A 682 47.558 -4.759 -8.117 1.00 0.00 H new ATOM 0 HD11 ILE A 682 46.274 -8.868 -9.408 1.00 0.00 H new ATOM 0 HD12 ILE A 682 47.655 -8.509 -10.471 1.00 0.00 H new ATOM 0 HD13 ILE A 682 47.802 -8.278 -8.713 1.00 0.00 H new ATOM 465 N LYS A 683 46.211 -5.346 -12.794 1.00 0.00 N ATOM 466 CA LYS A 683 46.049 -5.795 -14.208 1.00 0.00 C ATOM 467 C LYS A 683 46.553 -4.715 -15.168 1.00 0.00 C ATOM 468 O LYS A 683 46.676 -3.580 -14.739 1.00 0.00 O ATOM 469 CB LYS A 683 44.546 -6.014 -14.386 1.00 0.00 C ATOM 470 CG LYS A 683 44.207 -7.481 -14.113 1.00 0.00 C ATOM 471 CD LYS A 683 42.693 -7.681 -14.204 1.00 0.00 C ATOM 472 CE LYS A 683 42.392 -9.075 -14.761 1.00 0.00 C ATOM 473 NZ LYS A 683 41.961 -8.842 -16.168 1.00 0.00 N ATOM 474 OXT LYS A 683 46.807 -5.043 -16.316 1.00 0.00 O ATOM 0 H LYS A 683 45.340 -5.192 -12.287 1.00 0.00 H new ATOM 0 HA LYS A 683 46.620 -6.699 -14.421 1.00 0.00 H new ATOM 0 HB2 LYS A 683 43.991 -5.369 -13.705 1.00 0.00 H new ATOM 0 HB3 LYS A 683 44.246 -5.743 -15.398 1.00 0.00 H new ATOM 0 HG2 LYS A 683 44.713 -8.122 -14.834 1.00 0.00 H new ATOM 0 HG3 LYS A 683 44.564 -7.770 -13.124 1.00 0.00 H new ATOM 0 HD2 LYS A 683 42.241 -7.567 -13.219 1.00 0.00 H new ATOM 0 HD3 LYS A 683 42.253 -6.919 -14.847 1.00 0.00 H new ATOM 0 HE2 LYS A 683 43.273 -9.716 -14.719 1.00 0.00 H new ATOM 0 HE3 LYS A 683 41.610 -9.570 -14.185 1.00 0.00 H new ATOM 0 HZ1 LYS A 683 41.737 -9.753 -16.618 1.00 0.00 H new ATOM 0 HZ2 LYS A 683 41.117 -8.235 -16.176 1.00 0.00 H new ATOM 0 HZ3 LYS A 683 42.728 -8.376 -16.693 1.00 0.00 H new