USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 209 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 Set 1.1: A 655 SER OG : rot -10:sc= -3.1! USER MOD Set 1.2: A 677 THR OG1 : rot 69:sc= 1.6 USER MOD Single : A 654 TYR OH : rot 180:sc= 0 USER MOD Single : A 657 GLN : amide:sc= -0.0878 X(o=-0.088,f=-0.5) USER MOD Single : A 661 TYR OH : rot 180:sc= 0 USER MOD Single : A 662 TYR OH : rot 180:sc= 0 USER MOD Single : A 664 SER OG : rot -36:sc= 1.04 USER MOD Single : A 667 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 676 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 679 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 31 N TYR A 654 4.567 2.908 7.310 1.00 0.00 N ATOM 32 CA TYR A 654 5.003 2.547 5.962 1.00 0.00 C ATOM 33 C TYR A 654 3.857 2.632 4.957 1.00 0.00 C ATOM 34 O TYR A 654 4.085 2.599 3.748 1.00 0.00 O ATOM 35 CB TYR A 654 5.604 1.136 5.956 1.00 0.00 C ATOM 36 CG TYR A 654 4.617 0.026 6.275 1.00 0.00 C ATOM 37 CD1 TYR A 654 3.471 0.267 7.030 1.00 0.00 C ATOM 38 CD2 TYR A 654 4.838 -1.274 5.824 1.00 0.00 C ATOM 39 CE1 TYR A 654 2.585 -0.737 7.325 1.00 0.00 C ATOM 40 CE2 TYR A 654 3.946 -2.289 6.117 1.00 0.00 C ATOM 41 CZ TYR A 654 2.821 -2.016 6.867 1.00 0.00 C ATOM 42 OH TYR A 654 1.933 -3.024 7.162 1.00 0.00 O ATOM 0 HA TYR A 654 5.766 3.264 5.660 1.00 0.00 H new ATOM 0 HB2 TYR A 654 6.040 0.945 4.975 1.00 0.00 H new ATOM 0 HB3 TYR A 654 6.418 1.099 6.680 1.00 0.00 H new ATOM 0 HD1 TYR A 654 3.276 1.266 7.391 1.00 0.00 H new ATOM 0 HD2 TYR A 654 5.718 -1.492 5.237 1.00 0.00 H new ATOM 0 HE1 TYR A 654 1.705 -0.527 7.914 1.00 0.00 H new ATOM 0 HE2 TYR A 654 4.129 -3.292 5.760 1.00 0.00 H new ATOM 0 HH TYR A 654 2.246 -3.863 6.764 1.00 0.00 H new ATOM 52 N SER A 655 2.628 2.745 5.457 1.00 0.00 N ATOM 53 CA SER A 655 1.447 2.830 4.602 1.00 0.00 C ATOM 54 C SER A 655 1.649 3.799 3.441 1.00 0.00 C ATOM 55 O SER A 655 1.019 3.660 2.398 1.00 0.00 O ATOM 56 CB SER A 655 0.233 3.253 5.426 1.00 0.00 C ATOM 57 OG SER A 655 -0.062 2.291 6.420 1.00 0.00 O ATOM 0 H SER A 655 2.424 2.780 6.456 1.00 0.00 H new ATOM 0 HA SER A 655 1.278 1.840 4.180 1.00 0.00 H new ATOM 0 HB2 SER A 655 0.425 4.219 5.894 1.00 0.00 H new ATOM 0 HB3 SER A 655 -0.629 3.382 4.771 1.00 0.00 H new ATOM 0 HG SER A 655 0.474 1.486 6.265 1.00 0.00 H new ATOM 63 N ALA A 656 2.527 4.777 3.620 1.00 0.00 N ATOM 64 CA ALA A 656 2.788 5.747 2.569 1.00 0.00 C ATOM 65 C ALA A 656 3.490 5.094 1.400 1.00 0.00 C ATOM 66 O ALA A 656 2.941 4.991 0.304 1.00 0.00 O ATOM 67 CB ALA A 656 3.624 6.901 3.091 1.00 0.00 C ATOM 0 H ALA A 656 3.065 4.918 4.475 1.00 0.00 H new ATOM 0 HA ALA A 656 1.827 6.136 2.231 1.00 0.00 H new ATOM 0 HB1 ALA A 656 3.805 7.613 2.285 1.00 0.00 H new ATOM 0 HB2 ALA A 656 3.092 7.398 3.902 1.00 0.00 H new ATOM 0 HB3 ALA A 656 4.576 6.522 3.461 1.00 0.00 H new ATOM 73 N GLN A 657 4.711 4.651 1.643 1.00 0.00 N ATOM 74 CA GLN A 657 5.489 4.003 0.607 1.00 0.00 C ATOM 75 C GLN A 657 4.947 2.606 0.325 1.00 0.00 C ATOM 76 O GLN A 657 5.369 1.947 -0.625 1.00 0.00 O ATOM 77 CB GLN A 657 6.965 3.935 1.006 1.00 0.00 C ATOM 78 CG GLN A 657 7.844 3.227 -0.014 1.00 0.00 C ATOM 79 CD GLN A 657 9.085 4.023 -0.369 1.00 0.00 C ATOM 80 OE1 GLN A 657 9.033 5.245 -0.514 1.00 0.00 O ATOM 81 NE2 GLN A 657 10.211 3.333 -0.510 1.00 0.00 N ATOM 0 H GLN A 657 5.182 4.728 2.545 1.00 0.00 H new ATOM 0 HA GLN A 657 5.406 4.595 -0.305 1.00 0.00 H new ATOM 0 HB2 GLN A 657 7.339 4.948 1.153 1.00 0.00 H new ATOM 0 HB3 GLN A 657 7.050 3.421 1.964 1.00 0.00 H new ATOM 0 HG2 GLN A 657 8.141 2.255 0.380 1.00 0.00 H new ATOM 0 HG3 GLN A 657 7.266 3.040 -0.919 1.00 0.00 H new ATOM 0 HE21 GLN A 657 10.209 2.321 -0.381 1.00 0.00 H new ATOM 0 HE22 GLN A 657 11.078 3.815 -0.748 1.00 0.00 H new ATOM 90 N TRP A 658 3.995 2.160 1.142 1.00 0.00 N ATOM 91 CA TRP A 658 3.388 0.856 0.946 1.00 0.00 C ATOM 92 C TRP A 658 2.118 1.016 0.136 1.00 0.00 C ATOM 93 O TRP A 658 1.809 0.188 -0.717 1.00 0.00 O ATOM 94 CB TRP A 658 3.087 0.171 2.282 1.00 0.00 C ATOM 95 CG TRP A 658 4.025 -0.955 2.590 1.00 0.00 C ATOM 96 CD1 TRP A 658 3.703 -2.164 3.135 1.00 0.00 C ATOM 97 CD2 TRP A 658 5.439 -0.977 2.367 1.00 0.00 C ATOM 98 NE1 TRP A 658 4.832 -2.937 3.265 1.00 0.00 N ATOM 99 CE2 TRP A 658 5.909 -2.230 2.801 1.00 0.00 C ATOM 100 CE3 TRP A 658 6.355 -0.061 1.844 1.00 0.00 C ATOM 101 CZ2 TRP A 658 7.251 -2.586 2.725 1.00 0.00 C ATOM 102 CZ3 TRP A 658 7.687 -0.416 1.770 1.00 0.00 C ATOM 103 CH2 TRP A 658 8.125 -1.670 2.208 1.00 0.00 C ATOM 0 H TRP A 658 3.633 2.682 1.940 1.00 0.00 H new ATOM 0 HA TRP A 658 4.091 0.221 0.407 1.00 0.00 H new ATOM 0 HB2 TRP A 658 3.140 0.909 3.082 1.00 0.00 H new ATOM 0 HB3 TRP A 658 2.066 -0.209 2.266 1.00 0.00 H new ATOM 0 HD1 TRP A 658 2.707 -2.469 3.422 1.00 0.00 H new ATOM 0 HE1 TRP A 658 4.863 -3.883 3.645 1.00 0.00 H new ATOM 0 HE3 TRP A 658 6.026 0.910 1.503 1.00 0.00 H new ATOM 0 HZ2 TRP A 658 7.592 -3.554 3.063 1.00 0.00 H new ATOM 0 HZ3 TRP A 658 8.402 0.286 1.367 1.00 0.00 H new ATOM 0 HH2 TRP A 658 9.173 -1.920 2.137 1.00 0.00 H new ATOM 114 N ALA A 659 1.399 2.107 0.381 1.00 0.00 N ATOM 115 CA ALA A 659 0.186 2.373 -0.365 1.00 0.00 C ATOM 116 C ALA A 659 0.553 2.790 -1.779 1.00 0.00 C ATOM 117 O ALA A 659 -0.168 2.491 -2.731 1.00 0.00 O ATOM 118 CB ALA A 659 -0.653 3.448 0.312 1.00 0.00 C ATOM 0 H ALA A 659 1.635 2.809 1.082 1.00 0.00 H new ATOM 0 HA ALA A 659 -0.416 1.465 -0.398 1.00 0.00 H new ATOM 0 HB1 ALA A 659 -1.557 3.625 -0.271 1.00 0.00 H new ATOM 0 HB2 ALA A 659 -0.927 3.118 1.314 1.00 0.00 H new ATOM 0 HB3 ALA A 659 -0.077 4.371 0.379 1.00 0.00 H new ATOM 124 N GLU A 660 1.701 3.463 -1.917 1.00 0.00 N ATOM 125 CA GLU A 660 2.174 3.893 -3.226 1.00 0.00 C ATOM 126 C GLU A 660 2.218 2.700 -4.167 1.00 0.00 C ATOM 127 O GLU A 660 2.005 2.828 -5.372 1.00 0.00 O ATOM 128 CB GLU A 660 3.562 4.536 -3.138 1.00 0.00 C ATOM 129 CG GLU A 660 4.690 3.539 -2.940 1.00 0.00 C ATOM 130 CD GLU A 660 6.034 4.211 -2.743 1.00 0.00 C ATOM 131 OE1 GLU A 660 6.058 5.365 -2.266 1.00 0.00 O ATOM 132 OE2 GLU A 660 7.065 3.583 -3.068 1.00 0.00 O ATOM 0 H GLU A 660 2.312 3.717 -1.141 1.00 0.00 H new ATOM 0 HA GLU A 660 1.481 4.643 -3.609 1.00 0.00 H new ATOM 0 HB2 GLU A 660 3.747 5.103 -4.050 1.00 0.00 H new ATOM 0 HB3 GLU A 660 3.570 5.248 -2.313 1.00 0.00 H new ATOM 0 HG2 GLU A 660 4.470 2.914 -2.074 1.00 0.00 H new ATOM 0 HG3 GLU A 660 4.742 2.878 -3.805 1.00 0.00 H new ATOM 139 N TYR A 661 2.488 1.532 -3.590 1.00 0.00 N ATOM 140 CA TYR A 661 2.553 0.301 -4.355 1.00 0.00 C ATOM 141 C TYR A 661 1.170 -0.079 -4.841 1.00 0.00 C ATOM 142 O TYR A 661 0.905 -0.124 -6.040 1.00 0.00 O ATOM 143 CB TYR A 661 3.134 -0.815 -3.493 1.00 0.00 C ATOM 144 CG TYR A 661 4.631 -0.743 -3.391 1.00 0.00 C ATOM 145 CD1 TYR A 661 5.398 -0.658 -4.537 1.00 0.00 C ATOM 146 CD2 TYR A 661 5.278 -0.751 -2.161 1.00 0.00 C ATOM 147 CE1 TYR A 661 6.767 -0.582 -4.475 1.00 0.00 C ATOM 148 CE2 TYR A 661 6.656 -0.677 -2.084 1.00 0.00 C ATOM 149 CZ TYR A 661 7.398 -0.591 -3.247 1.00 0.00 C ATOM 150 OH TYR A 661 8.770 -0.510 -3.180 1.00 0.00 O ATOM 0 H TYR A 661 2.665 1.418 -2.592 1.00 0.00 H new ATOM 0 HA TYR A 661 3.200 0.451 -5.220 1.00 0.00 H new ATOM 0 HB2 TYR A 661 2.702 -0.760 -2.494 1.00 0.00 H new ATOM 0 HB3 TYR A 661 2.848 -1.780 -3.912 1.00 0.00 H new ATOM 0 HD1 TYR A 661 4.911 -0.651 -5.501 1.00 0.00 H new ATOM 0 HD2 TYR A 661 4.696 -0.816 -1.253 1.00 0.00 H new ATOM 0 HE1 TYR A 661 7.348 -0.515 -5.383 1.00 0.00 H new ATOM 0 HE2 TYR A 661 7.149 -0.686 -1.123 1.00 0.00 H new ATOM 0 HH TYR A 661 9.053 -0.528 -2.242 1.00 0.00 H new ATOM 160 N TYR A 662 0.287 -0.331 -3.890 1.00 0.00 N ATOM 161 CA TYR A 662 -1.085 -0.693 -4.195 1.00 0.00 C ATOM 162 C TYR A 662 -1.769 0.412 -4.984 1.00 0.00 C ATOM 163 O TYR A 662 -2.779 0.178 -5.643 1.00 0.00 O ATOM 164 CB TYR A 662 -1.829 -0.992 -2.901 1.00 0.00 C ATOM 165 CG TYR A 662 -1.029 -1.886 -1.993 1.00 0.00 C ATOM 166 CD1 TYR A 662 -0.926 -3.247 -2.235 1.00 0.00 C ATOM 167 CD2 TYR A 662 -0.350 -1.357 -0.912 1.00 0.00 C ATOM 168 CE1 TYR A 662 -0.165 -4.057 -1.416 1.00 0.00 C ATOM 169 CE2 TYR A 662 0.408 -2.151 -0.086 1.00 0.00 C ATOM 170 CZ TYR A 662 0.501 -3.506 -0.340 1.00 0.00 C ATOM 171 OH TYR A 662 1.261 -4.307 0.481 1.00 0.00 O ATOM 0 H TYR A 662 0.499 -0.291 -2.893 1.00 0.00 H new ATOM 0 HA TYR A 662 -1.093 -1.588 -4.816 1.00 0.00 H new ATOM 0 HB2 TYR A 662 -2.054 -0.058 -2.386 1.00 0.00 H new ATOM 0 HB3 TYR A 662 -2.783 -1.467 -3.131 1.00 0.00 H new ATOM 0 HD1 TYR A 662 -1.448 -3.680 -3.076 1.00 0.00 H new ATOM 0 HD2 TYR A 662 -0.417 -0.298 -0.712 1.00 0.00 H new ATOM 0 HE1 TYR A 662 -0.091 -5.116 -1.616 1.00 0.00 H new ATOM 0 HE2 TYR A 662 0.928 -1.719 0.756 1.00 0.00 H new ATOM 0 HH TYR A 662 1.663 -3.762 1.189 1.00 0.00 H new ATOM 181 N ARG A 663 -1.197 1.613 -4.939 1.00 0.00 N ATOM 182 CA ARG A 663 -1.750 2.732 -5.678 1.00 0.00 C ATOM 183 C ARG A 663 -1.356 2.647 -7.150 1.00 0.00 C ATOM 184 O ARG A 663 -1.771 3.475 -7.961 1.00 0.00 O ATOM 185 CB ARG A 663 -1.281 4.064 -5.084 1.00 0.00 C ATOM 186 CG ARG A 663 -2.381 4.828 -4.365 1.00 0.00 C ATOM 187 CD ARG A 663 -2.094 4.952 -2.877 1.00 0.00 C ATOM 188 NE ARG A 663 -0.996 5.877 -2.607 1.00 0.00 N ATOM 189 CZ ARG A 663 -0.775 6.441 -1.421 1.00 0.00 C ATOM 190 NH1 ARG A 663 -1.573 6.177 -0.394 1.00 0.00 N ATOM 191 NH2 ARG A 663 0.247 7.271 -1.263 1.00 0.00 N ATOM 0 H ARG A 663 -0.358 1.830 -4.402 1.00 0.00 H new ATOM 0 HA ARG A 663 -2.836 2.683 -5.601 1.00 0.00 H new ATOM 0 HB2 ARG A 663 -0.465 3.874 -4.386 1.00 0.00 H new ATOM 0 HB3 ARG A 663 -0.879 4.687 -5.883 1.00 0.00 H new ATOM 0 HG2 ARG A 663 -2.480 5.822 -4.801 1.00 0.00 H new ATOM 0 HG3 ARG A 663 -3.334 4.319 -4.511 1.00 0.00 H new ATOM 0 HD2 ARG A 663 -2.992 5.294 -2.362 1.00 0.00 H new ATOM 0 HD3 ARG A 663 -1.849 3.970 -2.472 1.00 0.00 H new ATOM 0 HE ARG A 663 -0.361 6.104 -3.372 1.00 0.00 H new ATOM 0 HH11 ARG A 663 -2.360 5.539 -0.511 1.00 0.00 H new ATOM 0 HH12 ARG A 663 -1.399 6.612 0.512 1.00 0.00 H new ATOM 0 HH21 ARG A 663 0.863 7.477 -2.049 1.00 0.00 H new ATOM 0 HH22 ARG A 663 0.417 7.703 -0.355 1.00 0.00 H new ATOM 205 N SER A 664 -0.555 1.641 -7.490 1.00 0.00 N ATOM 206 CA SER A 664 -0.116 1.451 -8.862 1.00 0.00 C ATOM 207 C SER A 664 0.365 0.025 -9.102 1.00 0.00 C ATOM 208 O SER A 664 1.101 -0.241 -10.053 1.00 0.00 O ATOM 209 CB SER A 664 0.979 2.450 -9.200 1.00 0.00 C ATOM 210 OG SER A 664 1.570 2.162 -10.456 1.00 0.00 O ATOM 0 H SER A 664 -0.199 0.947 -6.832 1.00 0.00 H new ATOM 0 HA SER A 664 -0.969 1.623 -9.518 1.00 0.00 H new ATOM 0 HB2 SER A 664 0.563 3.457 -9.214 1.00 0.00 H new ATOM 0 HB3 SER A 664 1.743 2.431 -8.423 1.00 0.00 H new ATOM 0 HG SER A 664 1.615 1.191 -10.581 1.00 0.00 H new ATOM 216 N VAL A 665 -0.078 -0.895 -8.251 1.00 0.00 N ATOM 217 CA VAL A 665 0.285 -2.298 -8.390 1.00 0.00 C ATOM 218 C VAL A 665 -0.950 -3.127 -8.736 1.00 0.00 C ATOM 219 O VAL A 665 -0.841 -4.294 -9.113 1.00 0.00 O ATOM 220 CB VAL A 665 0.970 -2.854 -7.115 1.00 0.00 C ATOM 221 CG1 VAL A 665 -0.049 -3.316 -6.078 1.00 0.00 C ATOM 222 CG2 VAL A 665 1.916 -3.987 -7.475 1.00 0.00 C ATOM 0 H VAL A 665 -0.688 -0.693 -7.459 1.00 0.00 H new ATOM 0 HA VAL A 665 1.009 -2.371 -9.202 1.00 0.00 H new ATOM 0 HB VAL A 665 1.543 -2.042 -6.668 1.00 0.00 H new ATOM 0 HG11 VAL A 665 0.473 -3.698 -5.201 1.00 0.00 H new ATOM 0 HG12 VAL A 665 -0.679 -2.476 -5.788 1.00 0.00 H new ATOM 0 HG13 VAL A 665 -0.669 -4.105 -6.504 1.00 0.00 H new ATOM 0 HG21 VAL A 665 2.389 -4.367 -6.570 1.00 0.00 H new ATOM 0 HG22 VAL A 665 1.356 -4.789 -7.956 1.00 0.00 H new ATOM 0 HG23 VAL A 665 2.682 -3.619 -8.158 1.00 0.00 H new ATOM 232 N GLY A 666 -2.129 -2.508 -8.618 1.00 0.00 N ATOM 233 CA GLY A 666 -3.362 -3.203 -8.937 1.00 0.00 C ATOM 234 C GLY A 666 -4.360 -3.206 -7.796 1.00 0.00 C ATOM 235 O GLY A 666 -5.060 -4.196 -7.586 1.00 0.00 O ATOM 0 H GLY A 666 -2.247 -1.543 -8.309 1.00 0.00 H new ATOM 0 HA2 GLY A 666 -3.819 -2.736 -9.809 1.00 0.00 H new ATOM 0 HA3 GLY A 666 -3.131 -4.232 -9.211 1.00 0.00 H new ATOM 239 N LYS A 667 -4.438 -2.101 -7.060 1.00 0.00 N ATOM 240 CA LYS A 667 -5.373 -2.005 -5.944 1.00 0.00 C ATOM 241 C LYS A 667 -5.319 -0.633 -5.273 1.00 0.00 C ATOM 242 O LYS A 667 -5.168 -0.535 -4.055 1.00 0.00 O ATOM 243 CB LYS A 667 -5.088 -3.103 -4.915 1.00 0.00 C ATOM 244 CG LYS A 667 -3.609 -3.293 -4.615 1.00 0.00 C ATOM 245 CD LYS A 667 -3.100 -4.632 -5.128 1.00 0.00 C ATOM 246 CE LYS A 667 -3.459 -5.763 -4.179 1.00 0.00 C ATOM 247 NZ LYS A 667 -3.421 -7.089 -4.856 1.00 0.00 N ATOM 0 H LYS A 667 -3.871 -1.267 -7.214 1.00 0.00 H new ATOM 0 HA LYS A 667 -6.377 -2.139 -6.347 1.00 0.00 H new ATOM 0 HB2 LYS A 667 -5.610 -2.864 -3.988 1.00 0.00 H new ATOM 0 HB3 LYS A 667 -5.500 -4.045 -5.279 1.00 0.00 H new ATOM 0 HG2 LYS A 667 -3.038 -2.486 -5.074 1.00 0.00 H new ATOM 0 HG3 LYS A 667 -3.444 -3.229 -3.539 1.00 0.00 H new ATOM 0 HD2 LYS A 667 -3.525 -4.832 -6.112 1.00 0.00 H new ATOM 0 HD3 LYS A 667 -2.018 -4.588 -5.251 1.00 0.00 H new ATOM 0 HE2 LYS A 667 -2.766 -5.765 -3.338 1.00 0.00 H new ATOM 0 HE3 LYS A 667 -4.455 -5.592 -3.771 1.00 0.00 H new ATOM 0 HZ1 LYS A 667 -3.672 -7.834 -4.175 1.00 0.00 H new ATOM 0 HZ2 LYS A 667 -4.101 -7.096 -5.643 1.00 0.00 H new ATOM 0 HZ3 LYS A 667 -2.464 -7.264 -5.223 1.00 0.00 H new ATOM 261 N ILE A 668 -5.461 0.428 -6.067 1.00 0.00 N ATOM 262 CA ILE A 668 -5.445 1.790 -5.533 1.00 0.00 C ATOM 263 C ILE A 668 -6.477 1.930 -4.432 1.00 0.00 C ATOM 264 O ILE A 668 -6.174 2.359 -3.319 1.00 0.00 O ATOM 265 CB ILE A 668 -5.744 2.836 -6.630 1.00 0.00 C ATOM 266 CG1 ILE A 668 -4.514 3.047 -7.501 1.00 0.00 C ATOM 267 CG2 ILE A 668 -6.191 4.162 -6.021 1.00 0.00 C ATOM 268 CD1 ILE A 668 -4.016 1.780 -8.152 1.00 0.00 C ATOM 0 H ILE A 668 -5.588 0.372 -7.078 1.00 0.00 H new ATOM 0 HA ILE A 668 -4.445 1.972 -5.139 1.00 0.00 H new ATOM 0 HB ILE A 668 -6.559 2.456 -7.247 1.00 0.00 H new ATOM 0 HG12 ILE A 668 -4.748 3.777 -8.276 1.00 0.00 H new ATOM 0 HG13 ILE A 668 -3.716 3.472 -6.893 1.00 0.00 H new ATOM 0 HG21 ILE A 668 -6.394 4.878 -6.817 1.00 0.00 H new ATOM 0 HG22 ILE A 668 -7.096 4.006 -5.434 1.00 0.00 H new ATOM 0 HG23 ILE A 668 -5.403 4.550 -5.376 1.00 0.00 H new ATOM 0 HD11 ILE A 668 -3.138 2.003 -8.758 1.00 0.00 H new ATOM 0 HD12 ILE A 668 -3.751 1.055 -7.382 1.00 0.00 H new ATOM 0 HD13 ILE A 668 -4.799 1.365 -8.787 1.00 0.00 H new ATOM 280 N GLU A 669 -7.700 1.550 -4.758 1.00 0.00 N ATOM 281 CA GLU A 669 -8.799 1.607 -3.817 1.00 0.00 C ATOM 282 C GLU A 669 -8.414 0.916 -2.518 1.00 0.00 C ATOM 283 O GLU A 669 -8.782 1.357 -1.430 1.00 0.00 O ATOM 284 CB GLU A 669 -10.022 0.950 -4.445 1.00 0.00 C ATOM 285 CG GLU A 669 -11.322 1.692 -4.180 1.00 0.00 C ATOM 286 CD GLU A 669 -11.530 2.859 -5.126 1.00 0.00 C ATOM 287 OE1 GLU A 669 -10.833 3.883 -4.966 1.00 0.00 O ATOM 288 OE2 GLU A 669 -12.390 2.748 -6.024 1.00 0.00 O ATOM 0 H GLU A 669 -7.956 1.195 -5.679 1.00 0.00 H new ATOM 0 HA GLU A 669 -9.034 2.645 -3.584 1.00 0.00 H new ATOM 0 HB2 GLU A 669 -9.870 0.876 -5.522 1.00 0.00 H new ATOM 0 HB3 GLU A 669 -10.111 -0.068 -4.065 1.00 0.00 H new ATOM 0 HG2 GLU A 669 -12.158 0.999 -4.275 1.00 0.00 H new ATOM 0 HG3 GLU A 669 -11.325 2.057 -3.153 1.00 0.00 H new ATOM 295 N GLU A 670 -7.637 -0.151 -2.644 1.00 0.00 N ATOM 296 CA GLU A 670 -7.161 -0.882 -1.482 1.00 0.00 C ATOM 297 C GLU A 670 -5.970 -0.151 -0.886 1.00 0.00 C ATOM 298 O GLU A 670 -5.730 -0.220 0.319 1.00 0.00 O ATOM 299 CB GLU A 670 -6.775 -2.312 -1.860 1.00 0.00 C ATOM 300 CG GLU A 670 -7.089 -3.333 -0.778 1.00 0.00 C ATOM 301 CD GLU A 670 -5.891 -3.641 0.098 1.00 0.00 C ATOM 302 OE1 GLU A 670 -4.867 -4.113 -0.440 1.00 0.00 O ATOM 303 OE2 GLU A 670 -5.975 -3.409 1.323 1.00 0.00 O ATOM 0 H GLU A 670 -7.324 -0.528 -3.539 1.00 0.00 H new ATOM 0 HA GLU A 670 -7.961 -0.937 -0.743 1.00 0.00 H new ATOM 0 HB2 GLU A 670 -7.299 -2.591 -2.774 1.00 0.00 H new ATOM 0 HB3 GLU A 670 -5.708 -2.345 -2.081 1.00 0.00 H new ATOM 0 HG2 GLU A 670 -7.903 -2.959 -0.156 1.00 0.00 H new ATOM 0 HG3 GLU A 670 -7.440 -4.254 -1.243 1.00 0.00 H new ATOM 310 N ALA A 671 -5.238 0.582 -1.730 1.00 0.00 N ATOM 311 CA ALA A 671 -4.102 1.343 -1.251 1.00 0.00 C ATOM 312 C ALA A 671 -4.577 2.372 -0.240 1.00 0.00 C ATOM 313 O ALA A 671 -3.883 2.670 0.732 1.00 0.00 O ATOM 314 CB ALA A 671 -3.362 2.003 -2.398 1.00 0.00 C ATOM 0 H ALA A 671 -5.415 0.659 -2.732 1.00 0.00 H new ATOM 0 HA ALA A 671 -3.400 0.665 -0.765 1.00 0.00 H new ATOM 0 HB1 ALA A 671 -2.515 2.567 -2.008 1.00 0.00 H new ATOM 0 HB2 ALA A 671 -3.003 1.239 -3.087 1.00 0.00 H new ATOM 0 HB3 ALA A 671 -4.036 2.679 -2.925 1.00 0.00 H new ATOM 320 N GLU A 672 -5.789 2.887 -0.454 1.00 0.00 N ATOM 321 CA GLU A 672 -6.367 3.849 0.471 1.00 0.00 C ATOM 322 C GLU A 672 -6.533 3.191 1.836 1.00 0.00 C ATOM 323 O GLU A 672 -6.537 3.862 2.868 1.00 0.00 O ATOM 324 CB GLU A 672 -7.716 4.351 -0.046 1.00 0.00 C ATOM 325 CG GLU A 672 -7.683 4.791 -1.502 1.00 0.00 C ATOM 326 CD GLU A 672 -7.663 6.299 -1.655 1.00 0.00 C ATOM 327 OE1 GLU A 672 -8.714 6.934 -1.431 1.00 0.00 O ATOM 328 OE2 GLU A 672 -6.593 6.846 -2.000 1.00 0.00 O ATOM 0 H GLU A 672 -6.380 2.654 -1.252 1.00 0.00 H new ATOM 0 HA GLU A 672 -5.701 4.707 0.559 1.00 0.00 H new ATOM 0 HB2 GLU A 672 -8.457 3.560 0.070 1.00 0.00 H new ATOM 0 HB3 GLU A 672 -8.044 5.188 0.571 1.00 0.00 H new ATOM 0 HG2 GLU A 672 -6.802 4.369 -1.985 1.00 0.00 H new ATOM 0 HG3 GLU A 672 -8.554 4.389 -2.019 1.00 0.00 H new ATOM 335 N ALA A 673 -6.645 1.862 1.828 1.00 0.00 N ATOM 336 CA ALA A 673 -6.781 1.098 3.054 1.00 0.00 C ATOM 337 C ALA A 673 -5.449 1.055 3.788 1.00 0.00 C ATOM 338 O ALA A 673 -5.400 1.089 5.017 1.00 0.00 O ATOM 339 CB ALA A 673 -7.274 -0.309 2.756 1.00 0.00 C ATOM 0 H ALA A 673 -6.643 1.297 0.979 1.00 0.00 H new ATOM 0 HA ALA A 673 -7.518 1.586 3.692 1.00 0.00 H new ATOM 0 HB1 ALA A 673 -7.370 -0.866 3.688 1.00 0.00 H new ATOM 0 HB2 ALA A 673 -8.245 -0.258 2.263 1.00 0.00 H new ATOM 0 HB3 ALA A 673 -6.562 -0.813 2.103 1.00 0.00 H new ATOM 345 N ILE A 674 -4.368 1.001 3.016 1.00 0.00 N ATOM 346 CA ILE A 674 -3.029 0.978 3.581 1.00 0.00 C ATOM 347 C ILE A 674 -2.781 2.249 4.375 1.00 0.00 C ATOM 348 O ILE A 674 -2.327 2.203 5.514 1.00 0.00 O ATOM 349 CB ILE A 674 -1.955 0.835 2.476 1.00 0.00 C ATOM 350 CG1 ILE A 674 -1.773 -0.628 2.111 1.00 0.00 C ATOM 351 CG2 ILE A 674 -0.621 1.422 2.909 1.00 0.00 C ATOM 352 CD1 ILE A 674 -2.557 -1.041 0.901 1.00 0.00 C ATOM 0 H ILE A 674 -4.396 0.972 1.997 1.00 0.00 H new ATOM 0 HA ILE A 674 -2.956 0.113 4.241 1.00 0.00 H new ATOM 0 HB ILE A 674 -2.303 1.391 1.606 1.00 0.00 H new ATOM 0 HG12 ILE A 674 -0.715 -0.822 1.933 1.00 0.00 H new ATOM 0 HG13 ILE A 674 -2.072 -1.246 2.957 1.00 0.00 H new ATOM 0 HG21 ILE A 674 0.107 1.302 2.106 1.00 0.00 H new ATOM 0 HG22 ILE A 674 -0.745 2.482 3.131 1.00 0.00 H new ATOM 0 HG23 ILE A 674 -0.267 0.903 3.800 1.00 0.00 H new ATOM 0 HD11 ILE A 674 -2.381 -2.097 0.697 1.00 0.00 H new ATOM 0 HD12 ILE A 674 -3.619 -0.879 1.083 1.00 0.00 H new ATOM 0 HD13 ILE A 674 -2.241 -0.448 0.043 1.00 0.00 H new ATOM 364 N GLU A 675 -3.096 3.387 3.765 1.00 0.00 N ATOM 365 CA GLU A 675 -2.914 4.674 4.422 1.00 0.00 C ATOM 366 C GLU A 675 -3.459 4.628 5.847 1.00 0.00 C ATOM 367 O GLU A 675 -2.968 5.327 6.732 1.00 0.00 O ATOM 368 CB GLU A 675 -3.600 5.780 3.618 1.00 0.00 C ATOM 369 CG GLU A 675 -2.635 6.828 3.086 1.00 0.00 C ATOM 370 CD GLU A 675 -3.343 7.961 2.370 1.00 0.00 C ATOM 371 OE1 GLU A 675 -4.044 7.689 1.373 1.00 0.00 O ATOM 372 OE2 GLU A 675 -3.197 9.122 2.808 1.00 0.00 O ATOM 0 H GLU A 675 -3.477 3.443 2.820 1.00 0.00 H new ATOM 0 HA GLU A 675 -1.847 4.893 4.471 1.00 0.00 H new ATOM 0 HB2 GLU A 675 -4.135 5.332 2.781 1.00 0.00 H new ATOM 0 HB3 GLU A 675 -4.344 6.268 4.247 1.00 0.00 H new ATOM 0 HG2 GLU A 675 -2.052 7.233 3.913 1.00 0.00 H new ATOM 0 HG3 GLU A 675 -1.931 6.354 2.402 1.00 0.00 H new ATOM 379 N LYS A 676 -4.466 3.785 6.063 1.00 0.00 N ATOM 380 CA LYS A 676 -5.058 3.638 7.387 1.00 0.00 C ATOM 381 C LYS A 676 -4.012 3.177 8.397 1.00 0.00 C ATOM 382 O LYS A 676 -4.021 3.610 9.549 1.00 0.00 O ATOM 383 CB LYS A 676 -6.228 2.651 7.344 1.00 0.00 C ATOM 384 CG LYS A 676 -7.432 3.100 8.155 1.00 0.00 C ATOM 385 CD LYS A 676 -8.732 2.606 7.542 1.00 0.00 C ATOM 386 CE LYS A 676 -9.367 3.666 6.656 1.00 0.00 C ATOM 387 NZ LYS A 676 -10.318 3.073 5.675 1.00 0.00 N ATOM 0 H LYS A 676 -4.886 3.198 5.342 1.00 0.00 H new ATOM 0 HA LYS A 676 -5.435 4.611 7.702 1.00 0.00 H new ATOM 0 HB2 LYS A 676 -6.532 2.506 6.307 1.00 0.00 H new ATOM 0 HB3 LYS A 676 -5.890 1.684 7.716 1.00 0.00 H new ATOM 0 HG2 LYS A 676 -7.345 2.726 9.175 1.00 0.00 H new ATOM 0 HG3 LYS A 676 -7.447 4.188 8.214 1.00 0.00 H new ATOM 0 HD2 LYS A 676 -8.541 1.707 6.956 1.00 0.00 H new ATOM 0 HD3 LYS A 676 -9.427 2.328 8.334 1.00 0.00 H new ATOM 0 HE2 LYS A 676 -9.892 4.392 7.277 1.00 0.00 H new ATOM 0 HE3 LYS A 676 -8.586 4.209 6.123 1.00 0.00 H new ATOM 0 HZ1 LYS A 676 -10.729 3.828 5.090 1.00 0.00 H new ATOM 0 HZ2 LYS A 676 -9.812 2.399 5.065 1.00 0.00 H new ATOM 0 HZ3 LYS A 676 -11.077 2.577 6.184 1.00 0.00 H new ATOM 401 N THR A 677 -3.098 2.315 7.959 1.00 0.00 N ATOM 402 CA THR A 677 -2.040 1.834 8.842 1.00 0.00 C ATOM 403 C THR A 677 -1.107 2.984 9.193 1.00 0.00 C ATOM 404 O THR A 677 -0.479 2.987 10.250 1.00 0.00 O ATOM 405 CB THR A 677 -1.249 0.681 8.204 1.00 0.00 C ATOM 406 OG1 THR A 677 -1.674 0.443 6.875 1.00 0.00 O ATOM 407 CG2 THR A 677 -1.382 -0.619 8.964 1.00 0.00 C ATOM 0 H THR A 677 -3.068 1.940 7.011 1.00 0.00 H new ATOM 0 HA THR A 677 -2.503 1.449 9.750 1.00 0.00 H new ATOM 0 HB THR A 677 -0.207 1.002 8.228 1.00 0.00 H new ATOM 0 HG1 THR A 677 -1.406 1.195 6.306 1.00 0.00 H new ATOM 0 HG21 THR A 677 -0.801 -1.394 8.464 1.00 0.00 H new ATOM 0 HG22 THR A 677 -1.011 -0.486 9.980 1.00 0.00 H new ATOM 0 HG23 THR A 677 -2.430 -0.916 8.997 1.00 0.00 H new ATOM 415 N LEU A 678 -1.041 3.975 8.305 1.00 0.00 N ATOM 416 CA LEU A 678 -0.207 5.146 8.528 1.00 0.00 C ATOM 417 C LEU A 678 -0.562 5.785 9.863 1.00 0.00 C ATOM 418 O LEU A 678 0.302 6.324 10.557 1.00 0.00 O ATOM 419 CB LEU A 678 -0.391 6.160 7.396 1.00 0.00 C ATOM 420 CG LEU A 678 0.877 6.913 6.989 1.00 0.00 C ATOM 421 CD1 LEU A 678 1.551 6.224 5.812 1.00 0.00 C ATOM 422 CD2 LEU A 678 0.550 8.359 6.646 1.00 0.00 C ATOM 0 H LEU A 678 -1.557 3.987 7.425 1.00 0.00 H new ATOM 0 HA LEU A 678 0.837 4.834 8.546 1.00 0.00 H new ATOM 0 HB2 LEU A 678 -0.782 5.639 6.522 1.00 0.00 H new ATOM 0 HB3 LEU A 678 -1.145 6.886 7.698 1.00 0.00 H new ATOM 0 HG LEU A 678 1.568 6.907 7.832 1.00 0.00 H new ATOM 0 HD11 LEU A 678 2.451 6.773 5.536 1.00 0.00 H new ATOM 0 HD12 LEU A 678 1.819 5.205 6.092 1.00 0.00 H new ATOM 0 HD13 LEU A 678 0.866 6.199 4.964 1.00 0.00 H new ATOM 0 HD21 LEU A 678 1.463 8.880 6.359 1.00 0.00 H new ATOM 0 HD22 LEU A 678 -0.159 8.385 5.818 1.00 0.00 H new ATOM 0 HD23 LEU A 678 0.111 8.849 7.515 1.00 0.00 H new ATOM 434 N LYS A 679 -1.842 5.704 10.226 1.00 0.00 N ATOM 435 CA LYS A 679 -2.311 6.257 11.491 1.00 0.00 C ATOM 436 C LYS A 679 -1.489 5.703 12.655 1.00 0.00 C ATOM 437 O LYS A 679 -1.390 6.328 13.710 1.00 0.00 O ATOM 438 CB LYS A 679 -3.792 5.931 11.695 1.00 0.00 C ATOM 439 CG LYS A 679 -4.365 6.489 12.987 1.00 0.00 C ATOM 440 CD LYS A 679 -4.427 8.007 12.958 1.00 0.00 C ATOM 441 CE LYS A 679 -4.641 8.583 14.349 1.00 0.00 C ATOM 442 NZ LYS A 679 -6.060 8.468 14.786 1.00 0.00 N ATOM 0 H LYS A 679 -2.568 5.262 9.663 1.00 0.00 H new ATOM 0 HA LYS A 679 -2.188 7.340 11.460 1.00 0.00 H new ATOM 0 HB2 LYS A 679 -4.362 6.326 10.854 1.00 0.00 H new ATOM 0 HB3 LYS A 679 -3.922 4.849 11.687 1.00 0.00 H new ATOM 0 HG2 LYS A 679 -5.365 6.086 13.147 1.00 0.00 H new ATOM 0 HG3 LYS A 679 -3.752 6.165 13.828 1.00 0.00 H new ATOM 0 HD2 LYS A 679 -3.502 8.402 12.538 1.00 0.00 H new ATOM 0 HD3 LYS A 679 -5.237 8.327 12.302 1.00 0.00 H new ATOM 0 HE2 LYS A 679 -3.999 8.063 15.060 1.00 0.00 H new ATOM 0 HE3 LYS A 679 -4.342 9.631 14.358 1.00 0.00 H new ATOM 0 HZ1 LYS A 679 -6.164 8.872 15.739 1.00 0.00 H new ATOM 0 HZ2 LYS A 679 -6.671 8.986 14.122 1.00 0.00 H new ATOM 0 HZ3 LYS A 679 -6.338 7.466 14.803 1.00 0.00 H new