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 -86:sc= 1.23 USER MOD Single : A 667 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 668 ASN : amide:sc= 0.0326 X(o=0.033,f=0) USER MOD Single : A 671 SER OG : rot 180:sc= 0 USER MOD Single : A 674 SER OG : rot 180:sc= 0 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 25.640 -27.745 -8.695 1.00 0.00 N ATOM 53 CA LEU A 660 26.879 -27.217 -9.337 1.00 0.00 C ATOM 54 C LEU A 660 26.690 -27.109 -10.849 1.00 0.00 C ATOM 55 O LEU A 660 27.327 -26.316 -11.513 1.00 0.00 O ATOM 56 CB LEU A 660 27.963 -28.240 -9.004 1.00 0.00 C ATOM 57 CG LEU A 660 28.156 -28.305 -7.489 1.00 0.00 C ATOM 58 CD1 LEU A 660 29.118 -29.443 -7.143 1.00 0.00 C ATOM 59 CD2 LEU A 660 28.737 -26.979 -6.994 1.00 0.00 C ATOM 0 HA LEU A 660 27.135 -26.220 -8.980 1.00 0.00 H new ATOM 0 HB2 LEU A 660 27.682 -29.221 -9.388 1.00 0.00 H new ATOM 0 HB3 LEU A 660 28.899 -27.964 -9.489 1.00 0.00 H new ATOM 0 HG LEU A 660 27.195 -28.485 -7.008 1.00 0.00 H new ATOM 0 HD11 LEU A 660 29.255 -29.488 -6.063 1.00 0.00 H new ATOM 0 HD12 LEU A 660 28.706 -30.388 -7.496 1.00 0.00 H new ATOM 0 HD13 LEU A 660 30.080 -29.265 -7.623 1.00 0.00 H new ATOM 0 HD21 LEU A 660 28.875 -27.023 -5.914 1.00 0.00 H new ATOM 0 HD22 LEU A 660 29.698 -26.800 -7.476 1.00 0.00 H new ATOM 0 HD23 LEU A 660 28.052 -26.167 -7.239 1.00 0.00 H new ATOM 71 N LEU A 661 25.817 -27.905 -11.387 1.00 0.00 N ATOM 72 CA LEU A 661 25.566 -27.868 -12.854 1.00 0.00 C ATOM 73 C LEU A 661 24.802 -26.610 -13.226 1.00 0.00 C ATOM 74 O LEU A 661 25.159 -25.876 -14.127 1.00 0.00 O ATOM 75 CB LEU A 661 24.727 -29.105 -13.135 1.00 0.00 C ATOM 76 CG LEU A 661 25.663 -30.289 -13.358 1.00 0.00 C ATOM 77 CD1 LEU A 661 25.301 -31.414 -12.394 1.00 0.00 C ATOM 78 CD2 LEU A 661 25.523 -30.776 -14.798 1.00 0.00 C ATOM 0 H LEU A 661 25.260 -28.587 -10.872 1.00 0.00 H new ATOM 0 HA LEU A 661 26.490 -27.858 -13.433 1.00 0.00 H new ATOM 0 HB2 LEU A 661 24.057 -29.305 -12.299 1.00 0.00 H new ATOM 0 HB3 LEU A 661 24.102 -28.946 -14.014 1.00 0.00 H new ATOM 0 HG LEU A 661 26.693 -29.982 -13.178 1.00 0.00 H new ATOM 0 HD11 LEU A 661 25.970 -32.260 -12.554 1.00 0.00 H new ATOM 0 HD12 LEU A 661 25.402 -31.060 -11.368 1.00 0.00 H new ATOM 0 HD13 LEU A 661 24.272 -31.727 -12.570 1.00 0.00 H new ATOM 0 HD21 LEU A 661 26.190 -31.622 -14.962 1.00 0.00 H new ATOM 0 HD22 LEU A 661 24.494 -31.085 -14.979 1.00 0.00 H new ATOM 0 HD23 LEU A 661 25.785 -29.969 -15.482 1.00 0.00 H new ATOM 90 N ALA A 662 23.754 -26.373 -12.521 1.00 0.00 N ATOM 91 CA ALA A 662 22.913 -25.173 -12.774 1.00 0.00 C ATOM 92 C ALA A 662 23.733 -23.912 -12.534 1.00 0.00 C ATOM 93 O ALA A 662 23.790 -23.392 -11.438 1.00 0.00 O ATOM 94 CB ALA A 662 21.780 -25.268 -11.757 1.00 0.00 C ATOM 0 H ALA A 662 23.428 -26.968 -11.759 1.00 0.00 H new ATOM 0 HA ALA A 662 22.541 -25.130 -13.798 1.00 0.00 H new ATOM 0 HB1 ALA A 662 21.111 -24.416 -11.877 1.00 0.00 H new ATOM 0 HB2 ALA A 662 21.224 -26.192 -11.917 1.00 0.00 H new ATOM 0 HB3 ALA A 662 22.195 -25.265 -10.749 1.00 0.00 H new ATOM 100 N LEU A 663 24.371 -23.425 -13.554 1.00 0.00 N ATOM 101 CA LEU A 663 25.199 -22.201 -13.399 1.00 0.00 C ATOM 102 C LEU A 663 24.330 -20.972 -13.142 1.00 0.00 C ATOM 103 O LEU A 663 24.824 -19.929 -12.757 1.00 0.00 O ATOM 104 CB LEU A 663 26.005 -22.097 -14.686 1.00 0.00 C ATOM 105 CG LEU A 663 27.284 -22.916 -14.492 1.00 0.00 C ATOM 106 CD1 LEU A 663 27.536 -23.796 -15.711 1.00 0.00 C ATOM 107 CD2 LEU A 663 28.470 -21.976 -14.279 1.00 0.00 C ATOM 0 H LEU A 663 24.356 -23.822 -14.493 1.00 0.00 H new ATOM 0 HA LEU A 663 25.860 -22.256 -12.534 1.00 0.00 H new ATOM 0 HB2 LEU A 663 25.430 -22.477 -15.531 1.00 0.00 H new ATOM 0 HB3 LEU A 663 26.245 -21.057 -14.906 1.00 0.00 H new ATOM 0 HG LEU A 663 27.166 -23.554 -13.616 1.00 0.00 H new ATOM 0 HD11 LEU A 663 28.448 -24.373 -15.561 1.00 0.00 H new ATOM 0 HD12 LEU A 663 26.695 -24.476 -15.849 1.00 0.00 H new ATOM 0 HD13 LEU A 663 27.645 -23.169 -16.596 1.00 0.00 H new ATOM 0 HD21 LEU A 663 29.379 -22.562 -14.141 1.00 0.00 H new ATOM 0 HD22 LEU A 663 28.583 -21.330 -15.150 1.00 0.00 H new ATOM 0 HD23 LEU A 663 28.295 -21.364 -13.394 1.00 0.00 H new ATOM 119 N ASP A 664 23.038 -21.089 -13.295 1.00 0.00 N ATOM 120 CA ASP A 664 22.159 -19.924 -12.994 1.00 0.00 C ATOM 121 C ASP A 664 22.314 -19.575 -11.509 1.00 0.00 C ATOM 122 O ASP A 664 22.036 -18.474 -11.082 1.00 0.00 O ATOM 123 CB ASP A 664 20.734 -20.392 -13.302 1.00 0.00 C ATOM 124 CG ASP A 664 20.405 -21.634 -12.467 1.00 0.00 C ATOM 125 OD1 ASP A 664 20.272 -21.495 -11.263 1.00 0.00 O ATOM 126 OD2 ASP A 664 20.294 -22.702 -13.048 1.00 0.00 O ATOM 0 H ASP A 664 22.558 -21.931 -13.612 1.00 0.00 H new ATOM 0 HA ASP A 664 22.406 -19.037 -13.577 1.00 0.00 H new ATOM 0 HB2 ASP A 664 20.024 -19.595 -13.081 1.00 0.00 H new ATOM 0 HB3 ASP A 664 20.637 -20.620 -14.364 1.00 0.00 H new ATOM 131 N SER A 665 22.777 -20.518 -10.727 1.00 0.00 N ATOM 132 CA SER A 665 22.987 -20.267 -9.274 1.00 0.00 C ATOM 133 C SER A 665 24.440 -19.835 -9.023 1.00 0.00 C ATOM 134 O SER A 665 24.762 -19.285 -7.989 1.00 0.00 O ATOM 135 CB SER A 665 22.699 -21.606 -8.595 1.00 0.00 C ATOM 136 OG SER A 665 23.688 -22.551 -8.981 1.00 0.00 O ATOM 0 H SER A 665 23.020 -21.458 -11.039 1.00 0.00 H new ATOM 0 HA SER A 665 22.346 -19.473 -8.891 1.00 0.00 H new ATOM 0 HB2 SER A 665 22.699 -21.485 -7.512 1.00 0.00 H new ATOM 0 HB3 SER A 665 21.708 -21.964 -8.876 1.00 0.00 H new ATOM 0 HG SER A 665 23.424 -22.974 -9.825 1.00 0.00 H new ATOM 142 N TRP A 666 25.315 -20.070 -9.972 1.00 0.00 N ATOM 143 CA TRP A 666 26.746 -19.668 -9.810 1.00 0.00 C ATOM 144 C TRP A 666 26.869 -18.144 -9.881 1.00 0.00 C ATOM 145 O TRP A 666 27.683 -17.550 -9.204 1.00 0.00 O ATOM 146 CB TRP A 666 27.476 -20.288 -10.995 1.00 0.00 C ATOM 147 CG TRP A 666 27.903 -21.673 -10.689 1.00 0.00 C ATOM 148 CD1 TRP A 666 27.159 -22.784 -10.829 1.00 0.00 C ATOM 149 CD2 TRP A 666 29.184 -22.094 -10.210 1.00 0.00 C ATOM 150 NE1 TRP A 666 27.929 -23.879 -10.488 1.00 0.00 N ATOM 151 CE2 TRP A 666 29.195 -23.496 -10.080 1.00 0.00 C ATOM 152 CE3 TRP A 666 30.322 -21.376 -9.885 1.00 0.00 C ATOM 153 CZ2 TRP A 666 30.330 -24.173 -9.631 1.00 0.00 C ATOM 154 CZ3 TRP A 666 31.474 -22.038 -9.428 1.00 0.00 C ATOM 155 CH2 TRP A 666 31.478 -23.439 -9.301 1.00 0.00 C ATOM 0 H TRP A 666 25.096 -20.526 -10.858 1.00 0.00 H new ATOM 0 HA TRP A 666 27.154 -19.996 -8.854 1.00 0.00 H new ATOM 0 HB2 TRP A 666 26.824 -20.289 -11.868 1.00 0.00 H new ATOM 0 HB3 TRP A 666 28.346 -19.683 -11.248 1.00 0.00 H new ATOM 0 HD1 TRP A 666 26.130 -22.815 -11.154 1.00 0.00 H new ATOM 0 HE1 TRP A 666 27.606 -24.846 -10.531 1.00 0.00 H new ATOM 0 HE3 TRP A 666 30.324 -20.300 -9.983 1.00 0.00 H new ATOM 0 HZ2 TRP A 666 30.324 -25.249 -9.539 1.00 0.00 H new ATOM 0 HZ3 TRP A 666 32.357 -21.471 -9.174 1.00 0.00 H new ATOM 0 HH2 TRP A 666 32.363 -23.948 -8.950 1.00 0.00 H new ATOM 166 N LYS A 667 26.068 -17.509 -10.697 1.00 0.00 N ATOM 167 CA LYS A 667 26.132 -16.019 -10.817 1.00 0.00 C ATOM 168 C LYS A 667 26.108 -15.367 -9.431 1.00 0.00 C ATOM 169 O LYS A 667 26.823 -14.420 -9.168 1.00 0.00 O ATOM 170 CB LYS A 667 24.884 -15.622 -11.613 1.00 0.00 C ATOM 171 CG LYS A 667 23.635 -16.196 -10.950 1.00 0.00 C ATOM 172 CD LYS A 667 22.408 -15.883 -11.812 1.00 0.00 C ATOM 173 CE LYS A 667 22.202 -14.367 -11.881 1.00 0.00 C ATOM 174 NZ LYS A 667 20.919 -14.187 -12.615 1.00 0.00 N ATOM 0 H LYS A 667 25.369 -17.959 -11.288 1.00 0.00 H new ATOM 0 HA LYS A 667 27.049 -15.692 -11.306 1.00 0.00 H new ATOM 0 HB2 LYS A 667 24.809 -14.536 -11.669 1.00 0.00 H new ATOM 0 HB3 LYS A 667 24.964 -15.989 -12.636 1.00 0.00 H new ATOM 0 HG2 LYS A 667 23.739 -17.274 -10.825 1.00 0.00 H new ATOM 0 HG3 LYS A 667 23.511 -15.770 -9.954 1.00 0.00 H new ATOM 0 HD2 LYS A 667 22.543 -16.288 -12.815 1.00 0.00 H new ATOM 0 HD3 LYS A 667 21.524 -16.362 -11.391 1.00 0.00 H new ATOM 0 HE2 LYS A 667 22.151 -13.930 -10.884 1.00 0.00 H new ATOM 0 HE3 LYS A 667 23.026 -13.880 -12.401 1.00 0.00 H new ATOM 0 HZ1 LYS A 667 20.709 -13.172 -12.703 1.00 0.00 H new ATOM 0 HZ2 LYS A 667 20.999 -14.607 -13.563 1.00 0.00 H new ATOM 0 HZ3 LYS A 667 20.151 -14.656 -12.093 1.00 0.00 H new ATOM 188 N ASN A 668 25.311 -15.889 -8.535 1.00 0.00 N ATOM 189 CA ASN A 668 25.268 -15.319 -7.158 1.00 0.00 C ATOM 190 C ASN A 668 26.622 -15.545 -6.490 1.00 0.00 C ATOM 191 O ASN A 668 27.038 -14.793 -5.630 1.00 0.00 O ATOM 192 CB ASN A 668 24.157 -16.077 -6.430 1.00 0.00 C ATOM 193 CG ASN A 668 23.372 -15.108 -5.545 1.00 0.00 C ATOM 194 OD1 ASN A 668 22.157 -15.112 -5.548 1.00 0.00 O ATOM 195 ND2 ASN A 668 24.019 -14.271 -4.782 1.00 0.00 N ATOM 0 H ASN A 668 24.691 -16.682 -8.697 1.00 0.00 H new ATOM 0 HA ASN A 668 25.070 -14.247 -7.148 1.00 0.00 H new ATOM 0 HB2 ASN A 668 23.490 -16.548 -7.152 1.00 0.00 H new ATOM 0 HB3 ASN A 668 24.584 -16.875 -5.823 1.00 0.00 H new ATOM 0 HD21 ASN A 668 23.505 -13.620 -4.188 1.00 0.00 H new ATOM 0 HD22 ASN A 668 25.039 -14.267 -4.779 1.00 0.00 H new ATOM 202 N LEU A 669 27.322 -16.569 -6.900 1.00 0.00 N ATOM 203 CA LEU A 669 28.661 -16.830 -6.309 1.00 0.00 C ATOM 204 C LEU A 669 29.695 -15.940 -6.999 1.00 0.00 C ATOM 205 O LEU A 669 30.627 -15.460 -6.383 1.00 0.00 O ATOM 206 CB LEU A 669 28.940 -18.302 -6.591 1.00 0.00 C ATOM 207 CG LEU A 669 30.153 -18.748 -5.779 1.00 0.00 C ATOM 208 CD1 LEU A 669 29.929 -20.169 -5.271 1.00 0.00 C ATOM 209 CD2 LEU A 669 31.398 -18.708 -6.666 1.00 0.00 C ATOM 0 H LEU A 669 27.024 -17.232 -7.616 1.00 0.00 H new ATOM 0 HA LEU A 669 28.704 -16.615 -5.241 1.00 0.00 H new ATOM 0 HB2 LEU A 669 28.071 -18.906 -6.330 1.00 0.00 H new ATOM 0 HB3 LEU A 669 29.124 -18.452 -7.655 1.00 0.00 H new ATOM 0 HG LEU A 669 30.292 -18.079 -4.929 1.00 0.00 H new ATOM 0 HD11 LEU A 669 30.795 -20.489 -4.691 1.00 0.00 H new ATOM 0 HD12 LEU A 669 29.040 -20.194 -4.640 1.00 0.00 H new ATOM 0 HD13 LEU A 669 29.792 -20.841 -6.118 1.00 0.00 H new ATOM 0 HD21 LEU A 669 32.266 -19.026 -6.089 1.00 0.00 H new ATOM 0 HD22 LEU A 669 31.261 -19.378 -7.515 1.00 0.00 H new ATOM 0 HD23 LEU A 669 31.555 -17.692 -7.027 1.00 0.00 H new ATOM 221 N TRP A 670 29.523 -15.699 -8.276 1.00 0.00 N ATOM 222 CA TRP A 670 30.484 -14.820 -9.005 1.00 0.00 C ATOM 223 C TRP A 670 30.460 -13.431 -8.371 1.00 0.00 C ATOM 224 O TRP A 670 31.459 -12.741 -8.323 1.00 0.00 O ATOM 225 CB TRP A 670 29.978 -14.781 -10.441 1.00 0.00 C ATOM 226 CG TRP A 670 30.386 -16.018 -11.185 1.00 0.00 C ATOM 227 CD1 TRP A 670 29.985 -16.301 -12.440 1.00 0.00 C ATOM 228 CD2 TRP A 670 31.248 -17.131 -10.773 1.00 0.00 C ATOM 229 NE1 TRP A 670 30.538 -17.503 -12.836 1.00 0.00 N ATOM 230 CE2 TRP A 670 31.323 -18.054 -11.847 1.00 0.00 C ATOM 231 CE3 TRP A 670 31.966 -17.436 -9.596 1.00 0.00 C ATOM 232 CZ2 TRP A 670 32.077 -19.224 -11.759 1.00 0.00 C ATOM 233 CZ3 TRP A 670 32.724 -18.615 -9.508 1.00 0.00 C ATOM 234 CH2 TRP A 670 32.780 -19.505 -10.587 1.00 0.00 C ATOM 0 H TRP A 670 28.761 -16.072 -8.842 1.00 0.00 H new ATOM 0 HA TRP A 670 31.512 -15.179 -8.964 1.00 0.00 H new ATOM 0 HB2 TRP A 670 28.892 -14.690 -10.446 1.00 0.00 H new ATOM 0 HB3 TRP A 670 30.374 -13.900 -10.947 1.00 0.00 H new ATOM 0 HD1 TRP A 670 29.333 -15.685 -13.042 1.00 0.00 H new ATOM 0 HE1 TRP A 670 30.384 -17.931 -13.749 1.00 0.00 H new ATOM 0 HE3 TRP A 670 31.932 -16.757 -8.757 1.00 0.00 H new ATOM 0 HZ2 TRP A 670 32.116 -19.909 -12.593 1.00 0.00 H new ATOM 0 HZ3 TRP A 670 33.268 -18.837 -8.601 1.00 0.00 H new ATOM 0 HH2 TRP A 670 33.367 -20.409 -10.512 1.00 0.00 H new ATOM 245 N SER A 671 29.325 -13.025 -7.869 1.00 0.00 N ATOM 246 CA SER A 671 29.223 -11.690 -7.219 1.00 0.00 C ATOM 247 C SER A 671 30.028 -11.690 -5.922 1.00 0.00 C ATOM 248 O SER A 671 30.519 -10.672 -5.474 1.00 0.00 O ATOM 249 CB SER A 671 27.735 -11.533 -6.903 1.00 0.00 C ATOM 250 OG SER A 671 27.491 -10.210 -6.442 1.00 0.00 O ATOM 0 H SER A 671 28.460 -13.565 -7.882 1.00 0.00 H new ATOM 0 HA SER A 671 29.605 -10.885 -7.847 1.00 0.00 H new ATOM 0 HB2 SER A 671 27.139 -11.737 -7.793 1.00 0.00 H new ATOM 0 HB3 SER A 671 27.434 -12.256 -6.145 1.00 0.00 H new ATOM 0 HG SER A 671 26.538 -10.105 -6.240 1.00 0.00 H new ATOM 256 N TRP A 672 30.132 -12.836 -5.301 1.00 0.00 N ATOM 257 CA TRP A 672 30.863 -12.948 -4.008 1.00 0.00 C ATOM 258 C TRP A 672 32.360 -12.697 -4.200 1.00 0.00 C ATOM 259 O TRP A 672 33.044 -12.224 -3.313 1.00 0.00 O ATOM 260 CB TRP A 672 30.624 -14.395 -3.561 1.00 0.00 C ATOM 261 CG TRP A 672 30.281 -14.430 -2.110 1.00 0.00 C ATOM 262 CD1 TRP A 672 29.178 -13.878 -1.559 1.00 0.00 C ATOM 263 CD2 TRP A 672 31.022 -15.046 -1.019 1.00 0.00 C ATOM 264 NE1 TRP A 672 29.198 -14.107 -0.194 1.00 0.00 N ATOM 265 CE2 TRP A 672 30.315 -14.825 0.187 1.00 0.00 C ATOM 266 CE3 TRP A 672 32.228 -15.766 -0.960 1.00 0.00 C ATOM 267 CZ2 TRP A 672 30.789 -15.302 1.410 1.00 0.00 C ATOM 268 CZ3 TRP A 672 32.708 -16.249 0.269 1.00 0.00 C ATOM 269 CH2 TRP A 672 31.990 -16.016 1.451 1.00 0.00 C ATOM 0 H TRP A 672 29.734 -13.711 -5.642 1.00 0.00 H new ATOM 0 HA TRP A 672 30.518 -12.216 -3.278 1.00 0.00 H new ATOM 0 HB2 TRP A 672 29.816 -14.836 -4.145 1.00 0.00 H new ATOM 0 HB3 TRP A 672 31.516 -14.994 -3.747 1.00 0.00 H new ATOM 0 HD1 TRP A 672 28.407 -13.345 -2.096 1.00 0.00 H new ATOM 0 HE1 TRP A 672 28.477 -13.785 0.451 1.00 0.00 H new ATOM 0 HE3 TRP A 672 32.789 -15.949 -1.865 1.00 0.00 H new ATOM 0 HZ2 TRP A 672 30.232 -15.121 2.318 1.00 0.00 H new ATOM 0 HZ3 TRP A 672 33.635 -16.803 0.304 1.00 0.00 H new ATOM 0 HH2 TRP A 672 32.365 -16.388 2.393 1.00 0.00 H new ATOM 300 N SER A 674 34.104 -10.417 -5.345 1.00 0.00 N ATOM 301 CA SER A 674 34.313 -8.989 -5.721 1.00 0.00 C ATOM 302 C SER A 674 35.605 -8.459 -5.091 1.00 0.00 C ATOM 303 O SER A 674 35.662 -7.341 -4.618 1.00 0.00 O ATOM 304 CB SER A 674 33.100 -8.250 -5.159 1.00 0.00 C ATOM 305 OG SER A 674 32.755 -7.181 -6.031 1.00 0.00 O ATOM 0 HA SER A 674 34.408 -8.855 -6.799 1.00 0.00 H new ATOM 0 HB2 SER A 674 32.259 -8.935 -5.055 1.00 0.00 H new ATOM 0 HB3 SER A 674 33.323 -7.865 -4.164 1.00 0.00 H new ATOM 0 HG SER A 674 31.976 -6.706 -5.674 1.00 0.00 H new ATOM 311 N ILE A 675 36.641 -9.255 -5.083 1.00 0.00 N ATOM 312 CA ILE A 675 37.931 -8.810 -4.490 1.00 0.00 C ATOM 313 C ILE A 675 38.407 -7.535 -5.157 1.00 0.00 C ATOM 314 O ILE A 675 38.810 -6.595 -4.504 1.00 0.00 O ATOM 315 CB ILE A 675 38.873 -9.969 -4.791 1.00 0.00 C ATOM 316 CG1 ILE A 675 38.529 -11.125 -3.863 1.00 0.00 C ATOM 317 CG2 ILE A 675 40.331 -9.542 -4.595 1.00 0.00 C ATOM 318 CD1 ILE A 675 38.523 -10.619 -2.426 1.00 0.00 C ATOM 0 H ILE A 675 36.647 -10.201 -5.465 1.00 0.00 H new ATOM 0 HA ILE A 675 37.864 -8.585 -3.425 1.00 0.00 H new ATOM 0 HB ILE A 675 38.754 -10.280 -5.829 1.00 0.00 H new ATOM 0 HG12 ILE A 675 37.554 -11.538 -4.121 1.00 0.00 H new ATOM 0 HG13 ILE A 675 39.256 -11.929 -3.977 1.00 0.00 H new ATOM 0 HG21 ILE A 675 40.989 -10.383 -4.815 1.00 0.00 H new ATOM 0 HG22 ILE A 675 40.562 -8.716 -5.267 1.00 0.00 H new ATOM 0 HG23 ILE A 675 40.481 -9.223 -3.564 1.00 0.00 H new ATOM 0 HD11 ILE A 675 38.277 -11.440 -1.752 1.00 0.00 H new ATOM 0 HD12 ILE A 675 39.508 -10.226 -2.175 1.00 0.00 H new ATOM 0 HD13 ILE A 675 37.779 -9.829 -2.322 1.00 0.00 H new ATOM 330 N THR A 676 38.380 -7.498 -6.456 1.00 0.00 N ATOM 331 CA THR A 676 38.844 -6.280 -7.169 1.00 0.00 C ATOM 332 C THR A 676 38.185 -5.038 -6.555 1.00 0.00 C ATOM 333 O THR A 676 38.668 -3.930 -6.678 1.00 0.00 O ATOM 334 CB THR A 676 38.374 -6.468 -8.609 1.00 0.00 C ATOM 335 OG1 THR A 676 36.965 -6.652 -8.625 1.00 0.00 O ATOM 336 CG2 THR A 676 39.058 -7.692 -9.215 1.00 0.00 C ATOM 0 H THR A 676 38.057 -8.258 -7.055 1.00 0.00 H new ATOM 0 HA THR A 676 39.923 -6.143 -7.104 1.00 0.00 H new ATOM 0 HB THR A 676 38.632 -5.585 -9.194 1.00 0.00 H new ATOM 0 HG1 THR A 676 36.661 -6.771 -9.549 1.00 0.00 H new ATOM 0 HG21 THR A 676 38.721 -7.825 -10.243 1.00 0.00 H new ATOM 0 HG22 THR A 676 40.138 -7.548 -9.202 1.00 0.00 H new ATOM 0 HG23 THR A 676 38.803 -8.577 -8.632 1.00 0.00 H new ATOM 344 N ASN A 677 37.095 -5.243 -5.859 1.00 0.00 N ATOM 345 CA ASN A 677 36.397 -4.113 -5.183 1.00 0.00 C ATOM 346 C ASN A 677 37.093 -3.813 -3.857 1.00 0.00 C ATOM 347 O ASN A 677 37.190 -2.681 -3.429 1.00 0.00 O ATOM 348 CB ASN A 677 34.974 -4.619 -4.937 1.00 0.00 C ATOM 349 CG ASN A 677 34.050 -3.429 -4.667 1.00 0.00 C ATOM 350 OD1 ASN A 677 33.732 -2.676 -5.565 1.00 0.00 O ATOM 351 ND2 ASN A 677 33.603 -3.229 -3.457 1.00 0.00 N ATOM 0 H ASN A 677 36.657 -6.155 -5.731 1.00 0.00 H new ATOM 0 HA ASN A 677 36.403 -3.197 -5.774 1.00 0.00 H new ATOM 0 HB2 ASN A 677 34.621 -5.179 -5.803 1.00 0.00 H new ATOM 0 HB3 ASN A 677 34.961 -5.303 -4.089 1.00 0.00 H new ATOM 0 HD21 ASN A 677 32.986 -2.440 -3.265 1.00 0.00 H new ATOM 0 HD22 ASN A 677 33.871 -3.862 -2.703 1.00 0.00 H new ATOM 358 N TRP A 678 37.580 -4.836 -3.208 1.00 0.00 N ATOM 359 CA TRP A 678 38.273 -4.652 -1.918 1.00 0.00 C ATOM 360 C TRP A 678 39.721 -4.213 -2.150 1.00 0.00 C ATOM 361 O TRP A 678 40.317 -3.538 -1.334 1.00 0.00 O ATOM 362 CB TRP A 678 38.188 -6.023 -1.247 1.00 0.00 C ATOM 363 CG TRP A 678 39.528 -6.654 -1.209 1.00 0.00 C ATOM 364 CD1 TRP A 678 40.015 -7.519 -2.100 1.00 0.00 C ATOM 365 CD2 TRP A 678 40.544 -6.447 -0.237 1.00 0.00 C ATOM 366 NE1 TRP A 678 41.296 -7.887 -1.708 1.00 0.00 N ATOM 367 CE2 TRP A 678 41.665 -7.235 -0.548 1.00 0.00 C ATOM 368 CE3 TRP A 678 40.567 -5.650 0.877 1.00 0.00 C ATOM 369 CZ2 TRP A 678 42.804 -7.221 0.260 1.00 0.00 C ATOM 370 CZ3 TRP A 678 41.699 -5.612 1.707 1.00 0.00 C ATOM 371 CH2 TRP A 678 42.821 -6.402 1.399 1.00 0.00 C ATOM 0 H TRP A 678 37.522 -5.803 -3.529 1.00 0.00 H new ATOM 0 HA TRP A 678 37.828 -3.875 -1.297 1.00 0.00 H new ATOM 0 HB2 TRP A 678 37.798 -5.918 -0.235 1.00 0.00 H new ATOM 0 HB3 TRP A 678 37.492 -6.661 -1.792 1.00 0.00 H new ATOM 0 HD1 TRP A 678 39.499 -7.874 -2.980 1.00 0.00 H new ATOM 0 HE1 TRP A 678 41.886 -8.551 -2.210 1.00 0.00 H new ATOM 0 HE3 TRP A 678 39.706 -5.045 1.119 1.00 0.00 H new ATOM 0 HZ2 TRP A 678 43.659 -7.832 0.012 1.00 0.00 H new ATOM 0 HZ3 TRP A 678 41.708 -4.977 2.581 1.00 0.00 H new ATOM 0 HH2 TRP A 678 43.692 -6.378 2.037 1.00 0.00 H new ATOM 382 N LEU A 679 40.284 -4.594 -3.264 1.00 0.00 N ATOM 383 CA LEU A 679 41.690 -4.202 -3.565 1.00 0.00 C ATOM 384 C LEU A 679 41.751 -2.747 -4.042 1.00 0.00 C ATOM 385 O LEU A 679 42.796 -2.129 -4.040 1.00 0.00 O ATOM 386 CB LEU A 679 42.142 -5.141 -4.673 1.00 0.00 C ATOM 387 CG LEU A 679 42.749 -6.405 -4.063 1.00 0.00 C ATOM 388 CD1 LEU A 679 43.500 -7.147 -5.146 1.00 0.00 C ATOM 389 CD2 LEU A 679 43.734 -6.051 -2.945 1.00 0.00 C ATOM 0 H LEU A 679 39.830 -5.161 -3.980 1.00 0.00 H new ATOM 0 HA LEU A 679 42.328 -4.275 -2.684 1.00 0.00 H new ATOM 0 HB2 LEU A 679 41.296 -5.403 -5.309 1.00 0.00 H new ATOM 0 HB3 LEU A 679 42.876 -4.644 -5.308 1.00 0.00 H new ATOM 0 HG LEU A 679 41.948 -7.017 -3.648 1.00 0.00 H new ATOM 0 HD11 LEU A 679 43.940 -8.053 -4.728 1.00 0.00 H new ATOM 0 HD12 LEU A 679 42.812 -7.414 -5.948 1.00 0.00 H new ATOM 0 HD13 LEU A 679 44.290 -6.509 -5.543 1.00 0.00 H new ATOM 0 HD21 LEU A 679 44.153 -6.966 -2.526 1.00 0.00 H new ATOM 0 HD22 LEU A 679 44.538 -5.436 -3.349 1.00 0.00 H new ATOM 0 HD23 LEU A 679 43.213 -5.499 -2.163 1.00 0.00 H new ATOM 401 N TRP A 680 40.640 -2.197 -4.453 1.00 0.00 N ATOM 402 CA TRP A 680 40.637 -0.785 -4.929 1.00 0.00 C ATOM 403 C TRP A 680 40.881 0.170 -3.748 1.00 0.00 C ATOM 404 O TRP A 680 41.333 1.284 -3.922 1.00 0.00 O ATOM 405 CB TRP A 680 39.249 -0.594 -5.574 1.00 0.00 C ATOM 406 CG TRP A 680 38.472 0.493 -4.898 1.00 0.00 C ATOM 407 CD1 TRP A 680 37.361 0.297 -4.153 1.00 0.00 C ATOM 408 CD2 TRP A 680 38.714 1.931 -4.901 1.00 0.00 C ATOM 409 NE1 TRP A 680 36.906 1.517 -3.695 1.00 0.00 N ATOM 410 CE2 TRP A 680 37.707 2.557 -4.128 1.00 0.00 C ATOM 411 CE3 TRP A 680 39.698 2.744 -5.491 1.00 0.00 C ATOM 412 CZ2 TRP A 680 37.678 3.940 -3.946 1.00 0.00 C ATOM 413 CZ3 TRP A 680 39.672 4.137 -5.310 1.00 0.00 C ATOM 414 CH2 TRP A 680 38.664 4.733 -4.539 1.00 0.00 C ATOM 0 H TRP A 680 39.734 -2.665 -4.479 1.00 0.00 H new ATOM 0 HA TRP A 680 41.429 -0.568 -5.646 1.00 0.00 H new ATOM 0 HB2 TRP A 680 39.368 -0.354 -6.631 1.00 0.00 H new ATOM 0 HB3 TRP A 680 38.691 -1.529 -5.520 1.00 0.00 H new ATOM 0 HD1 TRP A 680 36.903 -0.660 -3.949 1.00 0.00 H new ATOM 0 HE1 TRP A 680 36.080 1.636 -3.109 1.00 0.00 H new ATOM 0 HE3 TRP A 680 40.479 2.295 -6.087 1.00 0.00 H new ATOM 0 HZ2 TRP A 680 36.899 4.394 -3.351 1.00 0.00 H new ATOM 0 HZ3 TRP A 680 40.433 4.752 -5.767 1.00 0.00 H new ATOM 0 HH2 TRP A 680 38.650 5.804 -4.403 1.00 0.00 H new ATOM 425 N TYR A 681 40.614 -0.276 -2.546 1.00 0.00 N ATOM 426 CA TYR A 681 40.859 0.592 -1.354 1.00 0.00 C ATOM 427 C TYR A 681 42.367 0.655 -1.078 1.00 0.00 C ATOM 428 O TYR A 681 42.844 1.562 -0.425 1.00 0.00 O ATOM 429 CB TYR A 681 40.119 -0.096 -0.204 1.00 0.00 C ATOM 430 CG TYR A 681 40.332 0.681 1.075 1.00 0.00 C ATOM 431 CD1 TYR A 681 39.679 1.905 1.266 1.00 0.00 C ATOM 432 CD2 TYR A 681 41.182 0.178 2.066 1.00 0.00 C ATOM 433 CE1 TYR A 681 39.876 2.625 2.451 1.00 0.00 C ATOM 434 CE2 TYR A 681 41.379 0.898 3.250 1.00 0.00 C ATOM 435 CZ TYR A 681 40.727 2.121 3.443 1.00 0.00 C ATOM 436 OH TYR A 681 40.921 2.831 4.610 1.00 0.00 O ATOM 0 H TYR A 681 40.238 -1.201 -2.339 1.00 0.00 H new ATOM 0 HA TYR A 681 40.512 1.616 -1.492 1.00 0.00 H new ATOM 0 HB2 TYR A 681 39.054 -0.159 -0.430 1.00 0.00 H new ATOM 0 HB3 TYR A 681 40.481 -1.117 -0.085 1.00 0.00 H new ATOM 0 HD1 TYR A 681 39.024 2.293 0.500 1.00 0.00 H new ATOM 0 HD2 TYR A 681 41.686 -0.766 1.917 1.00 0.00 H new ATOM 0 HE1 TYR A 681 39.372 3.568 2.600 1.00 0.00 H new ATOM 0 HE2 TYR A 681 42.035 0.509 4.015 1.00 0.00 H new ATOM 0 HH TYR A 681 41.539 2.341 5.192 1.00 0.00 H new ATOM 446 N ILE A 682 43.117 -0.299 -1.560 1.00 0.00 N ATOM 447 CA ILE A 682 44.580 -0.281 -1.311 1.00 0.00 C ATOM 448 C ILE A 682 45.368 -0.210 -2.619 1.00 0.00 C ATOM 449 O ILE A 682 46.556 0.045 -2.628 1.00 0.00 O ATOM 450 CB ILE A 682 44.877 -1.575 -0.582 1.00 0.00 C ATOM 451 CG1 ILE A 682 44.127 -2.729 -1.227 1.00 0.00 C ATOM 452 CG2 ILE A 682 44.460 -1.450 0.884 1.00 0.00 C ATOM 453 CD1 ILE A 682 44.977 -3.982 -1.105 1.00 0.00 C ATOM 0 H ILE A 682 42.778 -1.086 -2.113 1.00 0.00 H new ATOM 0 HA ILE A 682 44.873 0.595 -0.732 1.00 0.00 H new ATOM 0 HB ILE A 682 45.947 -1.772 -0.641 1.00 0.00 H new ATOM 0 HG12 ILE A 682 43.164 -2.875 -0.738 1.00 0.00 H new ATOM 0 HG13 ILE A 682 43.923 -2.510 -2.275 1.00 0.00 H new ATOM 0 HG21 ILE A 682 44.675 -2.383 1.404 1.00 0.00 H new ATOM 0 HG22 ILE A 682 45.015 -0.637 1.352 1.00 0.00 H new ATOM 0 HG23 ILE A 682 43.392 -1.241 0.942 1.00 0.00 H new ATOM 0 HD11 ILE A 682 44.455 -4.822 -1.563 1.00 0.00 H new ATOM 0 HD12 ILE A 682 45.929 -3.827 -1.612 1.00 0.00 H new ATOM 0 HD13 ILE A 682 45.158 -4.198 -0.052 1.00 0.00 H new ATOM 465 N LYS A 683 44.715 -0.435 -3.721 1.00 0.00 N ATOM 466 CA LYS A 683 45.420 -0.387 -5.035 1.00 0.00 C ATOM 467 C LYS A 683 45.884 1.042 -5.333 1.00 0.00 C ATOM 468 O LYS A 683 45.773 1.876 -4.449 1.00 0.00 O ATOM 469 CB LYS A 683 44.380 -0.837 -6.063 1.00 0.00 C ATOM 470 CG LYS A 683 44.581 -2.320 -6.379 1.00 0.00 C ATOM 471 CD LYS A 683 45.537 -2.466 -7.565 1.00 0.00 C ATOM 472 CE LYS A 683 45.108 -3.658 -8.425 1.00 0.00 C ATOM 473 NZ LYS A 683 45.286 -3.202 -9.831 1.00 0.00 N ATOM 474 OXT LYS A 683 46.344 1.276 -6.437 1.00 0.00 O ATOM 0 H LYS A 683 43.719 -0.651 -3.772 1.00 0.00 H new ATOM 0 HA LYS A 683 46.307 -1.020 -5.050 1.00 0.00 H new ATOM 0 HB2 LYS A 683 43.375 -0.670 -5.676 1.00 0.00 H new ATOM 0 HB3 LYS A 683 44.473 -0.245 -6.973 1.00 0.00 H new ATOM 0 HG2 LYS A 683 44.984 -2.837 -5.508 1.00 0.00 H new ATOM 0 HG3 LYS A 683 43.623 -2.786 -6.611 1.00 0.00 H new ATOM 0 HD2 LYS A 683 45.534 -1.554 -8.162 1.00 0.00 H new ATOM 0 HD3 LYS A 683 46.557 -2.610 -7.208 1.00 0.00 H new ATOM 0 HE2 LYS A 683 45.718 -4.536 -8.215 1.00 0.00 H new ATOM 0 HE3 LYS A 683 44.072 -3.935 -8.228 1.00 0.00 H new ATOM 0 HZ1 LYS A 683 45.012 -3.966 -10.481 1.00 0.00 H new ATOM 0 HZ2 LYS A 683 44.688 -2.369 -10.004 1.00 0.00 H new ATOM 0 HZ3 LYS A 683 46.283 -2.952 -9.991 1.00 0.00 H new