USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=7 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 Single : A 654 TYR OH : rot 180:sc= 0 USER MOD Single : A 655 SER OG : rot 127:sc= -3.13! USER MOD Single : A 657 GLN : amide:sc= -0.0797 K(o=-0.08,f=-1.5) 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 -2:sc= 1.06 USER MOD Single : A 667 LYS NZ :NH3+ -149:sc= -0.144 (180deg=-1.77) USER MOD Single : A 676 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 677 THR OG1 : rot 61:sc= -2.45! USER MOD Single : A 679 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 31 N TYR A 654 4.758 2.550 7.544 1.00 0.00 N ATOM 32 CA TYR A 654 5.070 2.160 6.171 1.00 0.00 C ATOM 33 C TYR A 654 3.820 2.113 5.304 1.00 0.00 C ATOM 34 O TYR A 654 3.875 1.669 4.160 1.00 0.00 O ATOM 35 CB TYR A 654 5.730 0.782 6.159 1.00 0.00 C ATOM 36 CG TYR A 654 4.924 -0.308 6.854 1.00 0.00 C ATOM 37 CD1 TYR A 654 3.686 -0.047 7.460 1.00 0.00 C ATOM 38 CD2 TYR A 654 5.412 -1.609 6.914 1.00 0.00 C ATOM 39 CE1 TYR A 654 2.981 -1.043 8.093 1.00 0.00 C ATOM 40 CE2 TYR A 654 4.701 -2.611 7.548 1.00 0.00 C ATOM 41 CZ TYR A 654 3.489 -2.323 8.135 1.00 0.00 C ATOM 42 OH TYR A 654 2.782 -3.319 8.770 1.00 0.00 O ATOM 0 HA TYR A 654 5.749 2.909 5.763 1.00 0.00 H new ATOM 0 HB2 TYR A 654 5.904 0.485 5.125 1.00 0.00 H new ATOM 0 HB3 TYR A 654 6.706 0.856 6.638 1.00 0.00 H new ATOM 0 HD1 TYR A 654 3.280 0.953 7.429 1.00 0.00 H new ATOM 0 HD2 TYR A 654 6.363 -1.841 6.457 1.00 0.00 H new ATOM 0 HE1 TYR A 654 2.031 -0.823 8.556 1.00 0.00 H new ATOM 0 HE2 TYR A 654 5.095 -3.616 7.583 1.00 0.00 H new ATOM 0 HH TYR A 654 3.278 -4.162 8.708 1.00 0.00 H new ATOM 52 N SER A 655 2.697 2.547 5.854 1.00 0.00 N ATOM 53 CA SER A 655 1.440 2.522 5.130 1.00 0.00 C ATOM 54 C SER A 655 1.413 3.526 3.987 1.00 0.00 C ATOM 55 O SER A 655 0.570 3.434 3.098 1.00 0.00 O ATOM 56 CB SER A 655 0.287 2.777 6.097 1.00 0.00 C ATOM 57 OG SER A 655 -0.323 4.035 5.865 1.00 0.00 O ATOM 0 H SER A 655 2.632 2.921 6.801 1.00 0.00 H new ATOM 0 HA SER A 655 1.331 1.534 4.683 1.00 0.00 H new ATOM 0 HB2 SER A 655 -0.457 1.987 5.993 1.00 0.00 H new ATOM 0 HB3 SER A 655 0.655 2.735 7.122 1.00 0.00 H new ATOM 0 HG SER A 655 -1.290 3.915 5.757 1.00 0.00 H new ATOM 63 N ALA A 656 2.330 4.479 4.008 1.00 0.00 N ATOM 64 CA ALA A 656 2.388 5.483 2.961 1.00 0.00 C ATOM 65 C ALA A 656 3.096 4.939 1.741 1.00 0.00 C ATOM 66 O ALA A 656 2.536 4.893 0.646 1.00 0.00 O ATOM 67 CB ALA A 656 3.096 6.726 3.456 1.00 0.00 C ATOM 0 H ALA A 656 3.040 4.578 4.734 1.00 0.00 H new ATOM 0 HA ALA A 656 1.366 5.745 2.686 1.00 0.00 H new ATOM 0 HB1 ALA A 656 3.130 7.468 2.658 1.00 0.00 H new ATOM 0 HB2 ALA A 656 2.557 7.136 4.310 1.00 0.00 H new ATOM 0 HB3 ALA A 656 4.112 6.470 3.757 1.00 0.00 H new ATOM 73 N GLN A 657 4.336 4.528 1.939 1.00 0.00 N ATOM 74 CA GLN A 657 5.125 3.988 0.854 1.00 0.00 C ATOM 75 C GLN A 657 4.550 2.658 0.393 1.00 0.00 C ATOM 76 O GLN A 657 4.713 2.273 -0.761 1.00 0.00 O ATOM 77 CB GLN A 657 6.585 3.816 1.280 1.00 0.00 C ATOM 78 CG GLN A 657 7.479 3.268 0.180 1.00 0.00 C ATOM 79 CD GLN A 657 8.828 2.810 0.700 1.00 0.00 C ATOM 80 OE1 GLN A 657 8.935 2.289 1.810 1.00 0.00 O ATOM 81 NE2 GLN A 657 9.868 3.004 -0.103 1.00 0.00 N ATOM 0 H GLN A 657 4.814 4.559 2.839 1.00 0.00 H new ATOM 0 HA GLN A 657 5.090 4.692 0.022 1.00 0.00 H new ATOM 0 HB2 GLN A 657 6.975 4.780 1.608 1.00 0.00 H new ATOM 0 HB3 GLN A 657 6.628 3.146 2.139 1.00 0.00 H new ATOM 0 HG2 GLN A 657 6.978 2.431 -0.307 1.00 0.00 H new ATOM 0 HG3 GLN A 657 7.628 4.036 -0.579 1.00 0.00 H new ATOM 0 HE21 GLN A 657 9.734 3.440 -1.015 1.00 0.00 H new ATOM 0 HE22 GLN A 657 10.801 2.717 0.193 1.00 0.00 H new ATOM 90 N TRP A 658 3.858 1.959 1.291 1.00 0.00 N ATOM 91 CA TRP A 658 3.256 0.686 0.932 1.00 0.00 C ATOM 92 C TRP A 658 2.040 0.932 0.062 1.00 0.00 C ATOM 93 O TRP A 658 1.737 0.145 -0.833 1.00 0.00 O ATOM 94 CB TRP A 658 2.864 -0.111 2.175 1.00 0.00 C ATOM 95 CG TRP A 658 3.945 -1.029 2.667 1.00 0.00 C ATOM 96 CD1 TRP A 658 3.789 -2.080 3.523 1.00 0.00 C ATOM 97 CD2 TRP A 658 5.343 -0.984 2.338 1.00 0.00 C ATOM 98 NE1 TRP A 658 4.998 -2.692 3.746 1.00 0.00 N ATOM 99 CE2 TRP A 658 5.967 -2.038 3.030 1.00 0.00 C ATOM 100 CE3 TRP A 658 6.132 -0.160 1.525 1.00 0.00 C ATOM 101 CZ2 TRP A 658 7.332 -2.287 2.935 1.00 0.00 C ATOM 102 CZ3 TRP A 658 7.488 -0.410 1.434 1.00 0.00 C ATOM 103 CH2 TRP A 658 8.075 -1.467 2.136 1.00 0.00 C ATOM 0 H TRP A 658 3.704 2.250 2.256 1.00 0.00 H new ATOM 0 HA TRP A 658 3.989 0.099 0.379 1.00 0.00 H new ATOM 0 HB2 TRP A 658 2.598 0.583 2.972 1.00 0.00 H new ATOM 0 HB3 TRP A 658 1.973 -0.699 1.953 1.00 0.00 H new ATOM 0 HD1 TRP A 658 2.851 -2.386 3.962 1.00 0.00 H new ATOM 0 HE1 TRP A 658 5.150 -3.502 4.347 1.00 0.00 H new ATOM 0 HE3 TRP A 658 5.687 0.658 0.978 1.00 0.00 H new ATOM 0 HZ2 TRP A 658 7.789 -3.103 3.476 1.00 0.00 H new ATOM 0 HZ3 TRP A 658 8.104 0.221 0.811 1.00 0.00 H new ATOM 0 HH2 TRP A 658 9.137 -1.638 2.044 1.00 0.00 H new ATOM 114 N ALA A 659 1.355 2.042 0.315 1.00 0.00 N ATOM 115 CA ALA A 659 0.187 2.387 -0.470 1.00 0.00 C ATOM 116 C ALA A 659 0.606 2.768 -1.881 1.00 0.00 C ATOM 117 O ALA A 659 -0.115 2.505 -2.842 1.00 0.00 O ATOM 118 CB ALA A 659 -0.606 3.518 0.186 1.00 0.00 C ATOM 0 H ALA A 659 1.589 2.709 1.051 1.00 0.00 H new ATOM 0 HA ALA A 659 -0.466 1.515 -0.520 1.00 0.00 H new ATOM 0 HB1 ALA A 659 -1.476 3.755 -0.426 1.00 0.00 H new ATOM 0 HB2 ALA A 659 -0.934 3.205 1.177 1.00 0.00 H new ATOM 0 HB3 ALA A 659 0.026 4.402 0.275 1.00 0.00 H new ATOM 124 N GLU A 660 1.790 3.371 -2.006 1.00 0.00 N ATOM 125 CA GLU A 660 2.301 3.762 -3.315 1.00 0.00 C ATOM 126 C GLU A 660 2.296 2.562 -4.246 1.00 0.00 C ATOM 127 O GLU A 660 2.077 2.689 -5.451 1.00 0.00 O ATOM 128 CB GLU A 660 3.718 4.346 -3.213 1.00 0.00 C ATOM 129 CG GLU A 660 4.833 3.313 -3.292 1.00 0.00 C ATOM 130 CD GLU A 660 6.088 3.746 -2.557 1.00 0.00 C ATOM 131 OE1 GLU A 660 6.105 4.875 -2.023 1.00 0.00 O ATOM 132 OE2 GLU A 660 7.053 2.954 -2.513 1.00 0.00 O ATOM 0 H GLU A 660 2.405 3.596 -1.224 1.00 0.00 H new ATOM 0 HA GLU A 660 1.650 4.538 -3.717 1.00 0.00 H new ATOM 0 HB2 GLU A 660 3.856 5.073 -4.013 1.00 0.00 H new ATOM 0 HB3 GLU A 660 3.807 4.887 -2.271 1.00 0.00 H new ATOM 0 HG2 GLU A 660 4.479 2.371 -2.874 1.00 0.00 H new ATOM 0 HG3 GLU A 660 5.076 3.126 -4.338 1.00 0.00 H new ATOM 139 N TYR A 661 2.532 1.394 -3.666 1.00 0.00 N ATOM 140 CA TYR A 661 2.549 0.159 -4.423 1.00 0.00 C ATOM 141 C TYR A 661 1.154 -0.178 -4.908 1.00 0.00 C ATOM 142 O TYR A 661 0.892 -0.217 -6.108 1.00 0.00 O ATOM 143 CB TYR A 661 3.102 -0.971 -3.557 1.00 0.00 C ATOM 144 CG TYR A 661 4.598 -0.909 -3.427 1.00 0.00 C ATOM 145 CD1 TYR A 661 5.380 -0.748 -4.555 1.00 0.00 C ATOM 146 CD2 TYR A 661 5.229 -0.998 -2.192 1.00 0.00 C ATOM 147 CE1 TYR A 661 6.746 -0.674 -4.473 1.00 0.00 C ATOM 148 CE2 TYR A 661 6.606 -0.929 -2.093 1.00 0.00 C ATOM 149 CZ TYR A 661 7.364 -0.765 -3.240 1.00 0.00 C ATOM 150 OH TYR A 661 8.737 -0.683 -3.154 1.00 0.00 O ATOM 0 H TYR A 661 2.715 1.280 -2.669 1.00 0.00 H new ATOM 0 HA TYR A 661 3.194 0.283 -5.293 1.00 0.00 H new ATOM 0 HB2 TYR A 661 2.651 -0.921 -2.566 1.00 0.00 H new ATOM 0 HB3 TYR A 661 2.816 -1.930 -3.989 1.00 0.00 H new ATOM 0 HD1 TYR A 661 4.904 -0.679 -5.522 1.00 0.00 H new ATOM 0 HD2 TYR A 661 4.636 -1.123 -1.298 1.00 0.00 H new ATOM 0 HE1 TYR A 661 7.337 -0.545 -5.368 1.00 0.00 H new ATOM 0 HE2 TYR A 661 7.087 -1.002 -1.129 1.00 0.00 H new ATOM 0 HH TYR A 661 9.011 -0.764 -2.217 1.00 0.00 H new ATOM 160 N TYR A 662 0.258 -0.402 -3.964 1.00 0.00 N ATOM 161 CA TYR A 662 -1.121 -0.722 -4.282 1.00 0.00 C ATOM 162 C TYR A 662 -1.764 0.394 -5.088 1.00 0.00 C ATOM 163 O TYR A 662 -2.753 0.175 -5.784 1.00 0.00 O ATOM 164 CB TYR A 662 -1.896 -0.985 -2.998 1.00 0.00 C ATOM 165 CG TYR A 662 -1.142 -1.881 -2.057 1.00 0.00 C ATOM 166 CD1 TYR A 662 -1.060 -3.246 -2.279 1.00 0.00 C ATOM 167 CD2 TYR A 662 -0.490 -1.350 -0.963 1.00 0.00 C ATOM 168 CE1 TYR A 662 -0.350 -4.060 -1.424 1.00 0.00 C ATOM 169 CE2 TYR A 662 0.224 -2.146 -0.102 1.00 0.00 C ATOM 170 CZ TYR A 662 0.295 -3.506 -0.333 1.00 0.00 C ATOM 171 OH TYR A 662 1.009 -4.313 0.524 1.00 0.00 O ATOM 0 H TYR A 662 0.463 -0.368 -2.965 1.00 0.00 H new ATOM 0 HA TYR A 662 -1.142 -1.623 -4.895 1.00 0.00 H new ATOM 0 HB2 TYR A 662 -2.109 -0.038 -2.503 1.00 0.00 H new ATOM 0 HB3 TYR A 662 -2.856 -1.441 -3.241 1.00 0.00 H new ATOM 0 HD1 TYR A 662 -1.559 -3.678 -3.134 1.00 0.00 H new ATOM 0 HD2 TYR A 662 -0.542 -0.287 -0.780 1.00 0.00 H new ATOM 0 HE1 TYR A 662 -0.297 -5.124 -1.604 1.00 0.00 H new ATOM 0 HE2 TYR A 662 0.727 -1.712 0.750 1.00 0.00 H new ATOM 0 HH TYR A 662 1.401 -3.767 1.237 1.00 0.00 H new ATOM 181 N ARG A 663 -1.188 1.591 -5.011 1.00 0.00 N ATOM 182 CA ARG A 663 -1.714 2.717 -5.760 1.00 0.00 C ATOM 183 C ARG A 663 -1.370 2.585 -7.240 1.00 0.00 C ATOM 184 O ARG A 663 -1.843 3.365 -8.067 1.00 0.00 O ATOM 185 CB ARG A 663 -1.177 4.041 -5.209 1.00 0.00 C ATOM 186 CG ARG A 663 -2.231 4.876 -4.499 1.00 0.00 C ATOM 187 CD ARG A 663 -2.067 4.822 -2.989 1.00 0.00 C ATOM 188 NE ARG A 663 -0.921 5.606 -2.534 1.00 0.00 N ATOM 189 CZ ARG A 663 -0.936 6.930 -2.401 1.00 0.00 C ATOM 190 NH1 ARG A 663 -2.032 7.622 -2.687 1.00 0.00 N ATOM 191 NH2 ARG A 663 0.149 7.566 -1.981 1.00 0.00 N ATOM 0 H ARG A 663 -0.367 1.800 -4.443 1.00 0.00 H new ATOM 0 HA ARG A 663 -2.799 2.715 -5.651 1.00 0.00 H new ATOM 0 HB2 ARG A 663 -0.362 3.833 -4.515 1.00 0.00 H new ATOM 0 HB3 ARG A 663 -0.756 4.623 -6.029 1.00 0.00 H new ATOM 0 HG2 ARG A 663 -2.163 5.910 -4.836 1.00 0.00 H new ATOM 0 HG3 ARG A 663 -3.224 4.517 -4.770 1.00 0.00 H new ATOM 0 HD2 ARG A 663 -2.974 5.195 -2.512 1.00 0.00 H new ATOM 0 HD3 ARG A 663 -1.945 3.786 -2.675 1.00 0.00 H new ATOM 0 HE ARG A 663 -0.060 5.110 -2.305 1.00 0.00 H new ATOM 0 HH11 ARG A 663 -2.870 7.139 -3.011 1.00 0.00 H new ATOM 0 HH12 ARG A 663 -2.036 8.637 -2.583 1.00 0.00 H new ATOM 0 HH21 ARG A 663 0.995 7.040 -1.760 1.00 0.00 H new ATOM 0 HH22 ARG A 663 0.138 8.581 -1.879 1.00 0.00 H new ATOM 205 N SER A 664 -0.546 1.592 -7.573 1.00 0.00 N ATOM 206 CA SER A 664 -0.153 1.366 -8.955 1.00 0.00 C ATOM 207 C SER A 664 0.291 -0.076 -9.190 1.00 0.00 C ATOM 208 O SER A 664 0.944 -0.378 -10.190 1.00 0.00 O ATOM 209 CB SER A 664 0.945 2.342 -9.347 1.00 0.00 C ATOM 210 OG SER A 664 1.553 1.971 -10.572 1.00 0.00 O ATOM 0 H SER A 664 -0.141 0.936 -6.905 1.00 0.00 H new ATOM 0 HA SER A 664 -1.024 1.539 -9.587 1.00 0.00 H new ATOM 0 HB2 SER A 664 0.528 3.345 -9.435 1.00 0.00 H new ATOM 0 HB3 SER A 664 1.699 2.378 -8.561 1.00 0.00 H new ATOM 0 HG SER A 664 1.155 1.135 -10.895 1.00 0.00 H new ATOM 216 N VAL A 665 -0.093 -0.969 -8.283 1.00 0.00 N ATOM 217 CA VAL A 665 0.238 -2.381 -8.413 1.00 0.00 C ATOM 218 C VAL A 665 -1.025 -3.187 -8.716 1.00 0.00 C ATOM 219 O VAL A 665 -0.953 -4.363 -9.071 1.00 0.00 O ATOM 220 CB VAL A 665 0.938 -2.936 -7.144 1.00 0.00 C ATOM 221 CG1 VAL A 665 -0.067 -3.430 -6.106 1.00 0.00 C ATOM 222 CG2 VAL A 665 1.908 -4.046 -7.519 1.00 0.00 C ATOM 0 H VAL A 665 -0.634 -0.738 -7.450 1.00 0.00 H new ATOM 0 HA VAL A 665 0.941 -2.480 -9.240 1.00 0.00 H new ATOM 0 HB VAL A 665 1.494 -2.116 -6.691 1.00 0.00 H new ATOM 0 HG11 VAL A 665 0.467 -3.810 -5.235 1.00 0.00 H new ATOM 0 HG12 VAL A 665 -0.714 -2.606 -5.805 1.00 0.00 H new ATOM 0 HG13 VAL A 665 -0.672 -4.228 -6.537 1.00 0.00 H new ATOM 0 HG21 VAL A 665 2.392 -4.426 -6.619 1.00 0.00 H new ATOM 0 HG22 VAL A 665 1.364 -4.855 -8.008 1.00 0.00 H new ATOM 0 HG23 VAL A 665 2.664 -3.654 -8.199 1.00 0.00 H new ATOM 232 N GLY A 666 -2.183 -2.536 -8.577 1.00 0.00 N ATOM 233 CA GLY A 666 -3.444 -3.201 -8.843 1.00 0.00 C ATOM 234 C GLY A 666 -4.349 -3.229 -7.630 1.00 0.00 C ATOM 235 O GLY A 666 -5.042 -4.218 -7.390 1.00 0.00 O ATOM 0 H GLY A 666 -2.265 -1.562 -8.285 1.00 0.00 H new ATOM 0 HA2 GLY A 666 -3.954 -2.693 -9.662 1.00 0.00 H new ATOM 0 HA3 GLY A 666 -3.251 -4.222 -9.172 1.00 0.00 H new ATOM 239 N LYS A 667 -4.342 -2.145 -6.859 1.00 0.00 N ATOM 240 CA LYS A 667 -5.169 -2.059 -5.660 1.00 0.00 C ATOM 241 C LYS A 667 -5.233 -0.629 -5.124 1.00 0.00 C ATOM 242 O LYS A 667 -5.108 -0.414 -3.922 1.00 0.00 O ATOM 243 CB LYS A 667 -4.616 -2.987 -4.573 1.00 0.00 C ATOM 244 CG LYS A 667 -5.106 -4.423 -4.676 1.00 0.00 C ATOM 245 CD LYS A 667 -5.593 -4.945 -3.333 1.00 0.00 C ATOM 246 CE LYS A 667 -6.807 -5.845 -3.492 1.00 0.00 C ATOM 247 NZ LYS A 667 -7.944 -5.135 -4.141 1.00 0.00 N ATOM 0 H LYS A 667 -3.775 -1.317 -7.042 1.00 0.00 H new ATOM 0 HA LYS A 667 -6.178 -2.368 -5.931 1.00 0.00 H new ATOM 0 HB2 LYS A 667 -3.527 -2.981 -4.624 1.00 0.00 H new ATOM 0 HB3 LYS A 667 -4.891 -2.589 -3.596 1.00 0.00 H new ATOM 0 HG2 LYS A 667 -5.915 -4.481 -5.405 1.00 0.00 H new ATOM 0 HG3 LYS A 667 -4.300 -5.058 -5.043 1.00 0.00 H new ATOM 0 HD2 LYS A 667 -4.791 -5.497 -2.844 1.00 0.00 H new ATOM 0 HD3 LYS A 667 -5.844 -4.106 -2.684 1.00 0.00 H new ATOM 0 HE2 LYS A 667 -6.537 -6.717 -4.087 1.00 0.00 H new ATOM 0 HE3 LYS A 667 -7.118 -6.211 -2.514 1.00 0.00 H new ATOM 0 HZ1 LYS A 667 -8.842 -5.521 -3.786 1.00 0.00 H new ATOM 0 HZ2 LYS A 667 -7.892 -4.120 -3.919 1.00 0.00 H new ATOM 0 HZ3 LYS A 667 -7.893 -5.267 -5.171 1.00 0.00 H new ATOM 261 N ILE A 668 -5.430 0.347 -6.010 1.00 0.00 N ATOM 262 CA ILE A 668 -5.511 1.749 -5.587 1.00 0.00 C ATOM 263 C ILE A 668 -6.576 1.922 -4.523 1.00 0.00 C ATOM 264 O ILE A 668 -6.309 2.411 -3.426 1.00 0.00 O ATOM 265 CB ILE A 668 -5.827 2.691 -6.770 1.00 0.00 C ATOM 266 CG1 ILE A 668 -4.571 2.909 -7.598 1.00 0.00 C ATOM 267 CG2 ILE A 668 -6.379 4.028 -6.276 1.00 0.00 C ATOM 268 CD1 ILE A 668 -4.089 1.659 -8.293 1.00 0.00 C ATOM 0 H ILE A 668 -5.536 0.198 -7.014 1.00 0.00 H new ATOM 0 HA ILE A 668 -4.534 2.015 -5.183 1.00 0.00 H new ATOM 0 HB ILE A 668 -6.592 2.225 -7.391 1.00 0.00 H new ATOM 0 HG12 ILE A 668 -4.766 3.679 -8.344 1.00 0.00 H new ATOM 0 HG13 ILE A 668 -3.779 3.285 -6.951 1.00 0.00 H new ATOM 0 HG21 ILE A 668 -6.593 4.671 -7.130 1.00 0.00 H new ATOM 0 HG22 ILE A 668 -7.296 3.857 -5.712 1.00 0.00 H new ATOM 0 HG23 ILE A 668 -5.643 4.511 -5.633 1.00 0.00 H new ATOM 0 HD11 ILE A 668 -3.190 1.885 -8.866 1.00 0.00 H new ATOM 0 HD12 ILE A 668 -3.863 0.894 -7.550 1.00 0.00 H new ATOM 0 HD13 ILE A 668 -4.865 1.294 -8.965 1.00 0.00 H new ATOM 280 N GLU A 669 -7.784 1.508 -4.859 1.00 0.00 N ATOM 281 CA GLU A 669 -8.905 1.597 -3.944 1.00 0.00 C ATOM 282 C GLU A 669 -8.524 1.023 -2.590 1.00 0.00 C ATOM 283 O GLU A 669 -8.727 1.657 -1.556 1.00 0.00 O ATOM 284 CB GLU A 669 -10.089 0.851 -4.547 1.00 0.00 C ATOM 285 CG GLU A 669 -11.422 1.554 -4.349 1.00 0.00 C ATOM 286 CD GLU A 669 -12.148 1.089 -3.102 1.00 0.00 C ATOM 287 OE1 GLU A 669 -11.467 0.678 -2.138 1.00 0.00 O ATOM 288 OE2 GLU A 669 -13.396 1.137 -3.088 1.00 0.00 O ATOM 0 H GLU A 669 -8.014 1.104 -5.767 1.00 0.00 H new ATOM 0 HA GLU A 669 -9.182 2.640 -3.792 1.00 0.00 H new ATOM 0 HB2 GLU A 669 -9.915 0.715 -5.614 1.00 0.00 H new ATOM 0 HB3 GLU A 669 -10.144 -0.143 -4.104 1.00 0.00 H new ATOM 0 HG2 GLU A 669 -11.256 2.629 -4.288 1.00 0.00 H new ATOM 0 HG3 GLU A 669 -12.054 1.378 -5.220 1.00 0.00 H new ATOM 295 N GLU A 670 -7.930 -0.161 -2.607 1.00 0.00 N ATOM 296 CA GLU A 670 -7.476 -0.786 -1.381 1.00 0.00 C ATOM 297 C GLU A 670 -6.249 -0.047 -0.874 1.00 0.00 C ATOM 298 O GLU A 670 -5.958 -0.060 0.322 1.00 0.00 O ATOM 299 CB GLU A 670 -7.153 -2.264 -1.610 1.00 0.00 C ATOM 300 CG GLU A 670 -8.305 -3.198 -1.273 1.00 0.00 C ATOM 301 CD GLU A 670 -7.832 -4.543 -0.758 1.00 0.00 C ATOM 302 OE1 GLU A 670 -6.718 -4.606 -0.198 1.00 0.00 O ATOM 303 OE2 GLU A 670 -8.577 -5.534 -0.915 1.00 0.00 O ATOM 0 H GLU A 670 -7.753 -0.703 -3.453 1.00 0.00 H new ATOM 0 HA GLU A 670 -8.270 -0.732 -0.636 1.00 0.00 H new ATOM 0 HB2 GLU A 670 -6.872 -2.409 -2.653 1.00 0.00 H new ATOM 0 HB3 GLU A 670 -6.287 -2.536 -1.006 1.00 0.00 H new ATOM 0 HG2 GLU A 670 -8.941 -2.729 -0.522 1.00 0.00 H new ATOM 0 HG3 GLU A 670 -8.918 -3.348 -2.162 1.00 0.00 H new ATOM 310 N ALA A 671 -5.540 0.625 -1.785 1.00 0.00 N ATOM 311 CA ALA A 671 -4.374 1.382 -1.395 1.00 0.00 C ATOM 312 C ALA A 671 -4.786 2.539 -0.497 1.00 0.00 C ATOM 313 O ALA A 671 -3.981 3.057 0.278 1.00 0.00 O ATOM 314 CB ALA A 671 -3.588 1.866 -2.592 1.00 0.00 C ATOM 0 H ALA A 671 -5.758 0.654 -2.781 1.00 0.00 H new ATOM 0 HA ALA A 671 -3.711 0.722 -0.835 1.00 0.00 H new ATOM 0 HB1 ALA A 671 -2.720 2.431 -2.253 1.00 0.00 H new ATOM 0 HB2 ALA A 671 -3.257 1.010 -3.180 1.00 0.00 H new ATOM 0 HB3 ALA A 671 -4.220 2.507 -3.207 1.00 0.00 H new ATOM 320 N GLU A 672 -6.060 2.915 -0.562 1.00 0.00 N ATOM 321 CA GLU A 672 -6.558 3.964 0.306 1.00 0.00 C ATOM 322 C GLU A 672 -6.706 3.396 1.715 1.00 0.00 C ATOM 323 O GLU A 672 -6.857 4.136 2.688 1.00 0.00 O ATOM 324 CB GLU A 672 -7.889 4.511 -0.213 1.00 0.00 C ATOM 325 CG GLU A 672 -7.885 4.811 -1.707 1.00 0.00 C ATOM 326 CD GLU A 672 -9.269 4.731 -2.320 1.00 0.00 C ATOM 327 OE1 GLU A 672 -10.032 3.816 -1.947 1.00 0.00 O ATOM 328 OE2 GLU A 672 -9.590 5.584 -3.175 1.00 0.00 O ATOM 0 H GLU A 672 -6.751 2.514 -1.196 1.00 0.00 H new ATOM 0 HA GLU A 672 -5.855 4.797 0.323 1.00 0.00 H new ATOM 0 HB2 GLU A 672 -8.677 3.789 0.002 1.00 0.00 H new ATOM 0 HB3 GLU A 672 -8.134 5.423 0.331 1.00 0.00 H new ATOM 0 HG2 GLU A 672 -7.475 5.807 -1.873 1.00 0.00 H new ATOM 0 HG3 GLU A 672 -7.226 4.106 -2.214 1.00 0.00 H new ATOM 335 N ALA A 673 -6.621 2.064 1.812 1.00 0.00 N ATOM 336 CA ALA A 673 -6.698 1.375 3.087 1.00 0.00 C ATOM 337 C ALA A 673 -5.339 1.431 3.772 1.00 0.00 C ATOM 338 O ALA A 673 -5.241 1.559 4.993 1.00 0.00 O ATOM 339 CB ALA A 673 -7.141 -0.067 2.888 1.00 0.00 C ATOM 0 H ALA A 673 -6.498 1.445 1.010 1.00 0.00 H new ATOM 0 HA ALA A 673 -7.437 1.868 3.719 1.00 0.00 H new ATOM 0 HB1 ALA A 673 -7.193 -0.568 3.854 1.00 0.00 H new ATOM 0 HB2 ALA A 673 -8.124 -0.084 2.417 1.00 0.00 H new ATOM 0 HB3 ALA A 673 -6.424 -0.583 2.250 1.00 0.00 H new ATOM 345 N ILE A 674 -4.290 1.357 2.953 1.00 0.00 N ATOM 346 CA ILE A 674 -2.911 1.423 3.440 1.00 0.00 C ATOM 347 C ILE A 674 -2.714 2.692 4.241 1.00 0.00 C ATOM 348 O ILE A 674 -2.313 2.659 5.397 1.00 0.00 O ATOM 349 CB ILE A 674 -1.863 1.447 2.297 1.00 0.00 C ATOM 350 CG1 ILE A 674 -2.455 0.932 0.984 1.00 0.00 C ATOM 351 CG2 ILE A 674 -0.608 0.679 2.682 1.00 0.00 C ATOM 352 CD1 ILE A 674 -2.572 -0.565 0.868 1.00 0.00 C ATOM 0 H ILE A 674 -4.370 1.251 1.942 1.00 0.00 H new ATOM 0 HA ILE A 674 -2.760 0.525 4.040 1.00 0.00 H new ATOM 0 HB ILE A 674 -1.575 2.486 2.137 1.00 0.00 H new ATOM 0 HG12 ILE A 674 -3.446 1.367 0.857 1.00 0.00 H new ATOM 0 HG13 ILE A 674 -1.840 1.296 0.161 1.00 0.00 H new ATOM 0 HG21 ILE A 674 0.107 0.715 1.860 1.00 0.00 H new ATOM 0 HG22 ILE A 674 -0.163 1.130 3.569 1.00 0.00 H new ATOM 0 HG23 ILE A 674 -0.867 -0.359 2.893 1.00 0.00 H new ATOM 0 HD11 ILE A 674 -3.003 -0.822 -0.100 1.00 0.00 H new ATOM 0 HD12 ILE A 674 -1.583 -1.015 0.956 1.00 0.00 H new ATOM 0 HD13 ILE A 674 -3.215 -0.942 1.663 1.00 0.00 H new ATOM 364 N GLU A 675 -3.003 3.819 3.602 1.00 0.00 N ATOM 365 CA GLU A 675 -2.858 5.116 4.240 1.00 0.00 C ATOM 366 C GLU A 675 -3.440 5.101 5.653 1.00 0.00 C ATOM 367 O GLU A 675 -3.006 5.859 6.520 1.00 0.00 O ATOM 368 CB GLU A 675 -3.516 6.192 3.378 1.00 0.00 C ATOM 369 CG GLU A 675 -2.521 7.157 2.756 1.00 0.00 C ATOM 370 CD GLU A 675 -3.196 8.306 2.034 1.00 0.00 C ATOM 371 OE1 GLU A 675 -3.716 8.082 0.920 1.00 0.00 O ATOM 372 OE2 GLU A 675 -3.205 9.429 2.580 1.00 0.00 O ATOM 0 H GLU A 675 -3.340 3.858 2.640 1.00 0.00 H new ATOM 0 HA GLU A 675 -1.797 5.347 4.332 1.00 0.00 H new ATOM 0 HB2 GLU A 675 -4.090 5.712 2.585 1.00 0.00 H new ATOM 0 HB3 GLU A 675 -4.223 6.754 3.988 1.00 0.00 H new ATOM 0 HG2 GLU A 675 -1.870 7.554 3.535 1.00 0.00 H new ATOM 0 HG3 GLU A 675 -1.885 6.616 2.055 1.00 0.00 H new ATOM 379 N LYS A 676 -4.408 4.217 5.887 1.00 0.00 N ATOM 380 CA LYS A 676 -5.018 4.098 7.208 1.00 0.00 C ATOM 381 C LYS A 676 -4.045 3.468 8.205 1.00 0.00 C ATOM 382 O LYS A 676 -4.072 3.792 9.392 1.00 0.00 O ATOM 383 CB LYS A 676 -6.303 3.272 7.132 1.00 0.00 C ATOM 384 CG LYS A 676 -7.389 3.747 8.084 1.00 0.00 C ATOM 385 CD LYS A 676 -7.385 2.947 9.376 1.00 0.00 C ATOM 386 CE LYS A 676 -8.785 2.815 9.954 1.00 0.00 C ATOM 387 NZ LYS A 676 -9.008 1.480 10.572 1.00 0.00 N ATOM 0 H LYS A 676 -4.783 3.578 5.186 1.00 0.00 H new ATOM 0 HA LYS A 676 -5.265 5.101 7.556 1.00 0.00 H new ATOM 0 HB2 LYS A 676 -6.686 3.304 6.112 1.00 0.00 H new ATOM 0 HB3 LYS A 676 -6.069 2.230 7.352 1.00 0.00 H new ATOM 0 HG2 LYS A 676 -7.241 4.803 8.308 1.00 0.00 H new ATOM 0 HG3 LYS A 676 -8.362 3.657 7.602 1.00 0.00 H new ATOM 0 HD2 LYS A 676 -6.972 1.956 9.190 1.00 0.00 H new ATOM 0 HD3 LYS A 676 -6.734 3.432 10.103 1.00 0.00 H new ATOM 0 HE2 LYS A 676 -8.943 3.592 10.702 1.00 0.00 H new ATOM 0 HE3 LYS A 676 -9.520 2.977 9.165 1.00 0.00 H new ATOM 0 HZ1 LYS A 676 -9.974 1.431 10.954 1.00 0.00 H new ATOM 0 HZ2 LYS A 676 -8.882 0.739 9.853 1.00 0.00 H new ATOM 0 HZ3 LYS A 676 -8.324 1.335 11.342 1.00 0.00 H new ATOM 401 N THR A 677 -3.176 2.580 7.722 1.00 0.00 N ATOM 402 CA THR A 677 -2.193 1.936 8.595 1.00 0.00 C ATOM 403 C THR A 677 -1.244 2.983 9.159 1.00 0.00 C ATOM 404 O THR A 677 -0.718 2.830 10.259 1.00 0.00 O ATOM 405 CB THR A 677 -1.398 0.843 7.860 1.00 0.00 C ATOM 406 OG1 THR A 677 -1.902 0.631 6.552 1.00 0.00 O ATOM 407 CG2 THR A 677 -1.430 -0.489 8.576 1.00 0.00 C ATOM 0 H THR A 677 -3.132 2.293 6.744 1.00 0.00 H new ATOM 0 HA THR A 677 -2.735 1.453 9.408 1.00 0.00 H new ATOM 0 HB THR A 677 -0.372 1.210 7.827 1.00 0.00 H new ATOM 0 HG1 THR A 677 -1.818 1.457 6.031 1.00 0.00 H new ATOM 0 HG21 THR A 677 -0.852 -1.220 8.010 1.00 0.00 H new ATOM 0 HG22 THR A 677 -0.999 -0.378 9.571 1.00 0.00 H new ATOM 0 HG23 THR A 677 -2.461 -0.831 8.663 1.00 0.00 H new ATOM 415 N LEU A 678 -1.046 4.060 8.402 1.00 0.00 N ATOM 416 CA LEU A 678 -0.178 5.148 8.830 1.00 0.00 C ATOM 417 C LEU A 678 -0.558 5.597 10.232 1.00 0.00 C ATOM 418 O LEU A 678 0.301 5.939 11.044 1.00 0.00 O ATOM 419 CB LEU A 678 -0.284 6.323 7.857 1.00 0.00 C ATOM 420 CG LEU A 678 1.048 6.843 7.329 1.00 0.00 C ATOM 421 CD1 LEU A 678 1.653 5.848 6.353 1.00 0.00 C ATOM 422 CD2 LEU A 678 0.859 8.199 6.667 1.00 0.00 C ATOM 0 H LEU A 678 -1.477 4.200 7.488 1.00 0.00 H new ATOM 0 HA LEU A 678 0.852 4.792 8.839 1.00 0.00 H new ATOM 0 HB2 LEU A 678 -0.900 6.020 7.010 1.00 0.00 H new ATOM 0 HB3 LEU A 678 -0.805 7.141 8.354 1.00 0.00 H new ATOM 0 HG LEU A 678 1.735 6.963 8.167 1.00 0.00 H new ATOM 0 HD11 LEU A 678 2.604 6.232 5.984 1.00 0.00 H new ATOM 0 HD12 LEU A 678 1.818 4.897 6.859 1.00 0.00 H new ATOM 0 HD13 LEU A 678 0.972 5.700 5.515 1.00 0.00 H new ATOM 0 HD21 LEU A 678 1.818 8.559 6.294 1.00 0.00 H new ATOM 0 HD22 LEU A 678 0.160 8.104 5.836 1.00 0.00 H new ATOM 0 HD23 LEU A 678 0.464 8.907 7.395 1.00 0.00 H new ATOM 434 N LYS A 679 -1.857 5.577 10.510 1.00 0.00 N ATOM 435 CA LYS A 679 -2.362 5.965 11.819 1.00 0.00 C ATOM 436 C LYS A 679 -1.706 5.135 12.921 1.00 0.00 C ATOM 437 O LYS A 679 -1.671 5.542 14.083 1.00 0.00 O ATOM 438 CB LYS A 679 -3.881 5.794 11.864 1.00 0.00 C ATOM 439 CG LYS A 679 -4.499 6.180 13.198 1.00 0.00 C ATOM 440 CD LYS A 679 -6.008 5.992 13.187 1.00 0.00 C ATOM 441 CE LYS A 679 -6.697 7.070 12.365 1.00 0.00 C ATOM 442 NZ LYS A 679 -7.866 6.533 11.616 1.00 0.00 N ATOM 0 H LYS A 679 -2.578 5.296 9.846 1.00 0.00 H new ATOM 0 HA LYS A 679 -2.115 7.013 11.988 1.00 0.00 H new ATOM 0 HB2 LYS A 679 -4.330 6.400 11.077 1.00 0.00 H new ATOM 0 HB3 LYS A 679 -4.128 4.755 11.646 1.00 0.00 H new ATOM 0 HG2 LYS A 679 -4.061 5.575 13.992 1.00 0.00 H new ATOM 0 HG3 LYS A 679 -4.262 7.220 13.423 1.00 0.00 H new ATOM 0 HD2 LYS A 679 -6.251 5.011 12.779 1.00 0.00 H new ATOM 0 HD3 LYS A 679 -6.386 6.015 14.209 1.00 0.00 H new ATOM 0 HE2 LYS A 679 -7.026 7.874 13.023 1.00 0.00 H new ATOM 0 HE3 LYS A 679 -5.984 7.503 11.664 1.00 0.00 H new ATOM 0 HZ1 LYS A 679 -8.309 7.298 11.068 1.00 0.00 H new ATOM 0 HZ2 LYS A 679 -7.549 5.783 10.969 1.00 0.00 H new ATOM 0 HZ3 LYS A 679 -8.558 6.142 12.287 1.00 0.00 H new