USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=8 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 -81:sc= -4.76! USER MOD Single : A 657 GLN : amide:sc= 0 X(o=0,f=0) 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 -22:sc= 0.998 USER MOD Single : A 667 LYS NZ :NH3+ 144:sc= -0.313 (180deg=-1.58!) USER MOD Single : A 676 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 677 THR OG1 : rot 70:sc= -1.03! USER MOD Single : A 679 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.158) USER MOD ----------------------------------------------------------------- ATOM 31 N TYR A 654 4.792 2.346 7.458 1.00 0.00 N ATOM 32 CA TYR A 654 5.165 1.830 6.144 1.00 0.00 C ATOM 33 C TYR A 654 4.012 1.907 5.145 1.00 0.00 C ATOM 34 O TYR A 654 4.207 1.670 3.954 1.00 0.00 O ATOM 35 CB TYR A 654 5.668 0.381 6.253 1.00 0.00 C ATOM 36 CG TYR A 654 4.763 -0.573 7.023 1.00 0.00 C ATOM 37 CD1 TYR A 654 3.543 -0.165 7.570 1.00 0.00 C ATOM 38 CD2 TYR A 654 5.142 -1.901 7.209 1.00 0.00 C ATOM 39 CE1 TYR A 654 2.745 -1.042 8.268 1.00 0.00 C ATOM 40 CE2 TYR A 654 4.341 -2.784 7.907 1.00 0.00 C ATOM 41 CZ TYR A 654 3.144 -2.350 8.436 1.00 0.00 C ATOM 42 OH TYR A 654 2.346 -3.226 9.134 1.00 0.00 O ATOM 0 HA TYR A 654 5.969 2.464 5.771 1.00 0.00 H new ATOM 0 HB2 TYR A 654 5.809 -0.013 5.246 1.00 0.00 H new ATOM 0 HB3 TYR A 654 6.647 0.390 6.731 1.00 0.00 H new ATOM 0 HD1 TYR A 654 3.221 0.858 7.442 1.00 0.00 H new ATOM 0 HD2 TYR A 654 6.080 -2.247 6.800 1.00 0.00 H new ATOM 0 HE1 TYR A 654 1.807 -0.705 8.684 1.00 0.00 H new ATOM 0 HE2 TYR A 654 4.651 -3.810 8.038 1.00 0.00 H new ATOM 0 HH TYR A 654 2.773 -4.108 9.159 1.00 0.00 H new ATOM 52 N SER A 655 2.819 2.250 5.622 1.00 0.00 N ATOM 53 CA SER A 655 1.652 2.362 4.756 1.00 0.00 C ATOM 54 C SER A 655 1.914 3.328 3.605 1.00 0.00 C ATOM 55 O SER A 655 1.337 3.200 2.531 1.00 0.00 O ATOM 56 CB SER A 655 0.444 2.824 5.566 1.00 0.00 C ATOM 57 OG SER A 655 0.848 3.530 6.725 1.00 0.00 O ATOM 0 H SER A 655 2.636 2.455 6.604 1.00 0.00 H new ATOM 0 HA SER A 655 1.445 1.379 4.332 1.00 0.00 H new ATOM 0 HB2 SER A 655 -0.189 3.462 4.949 1.00 0.00 H new ATOM 0 HB3 SER A 655 -0.157 1.961 5.853 1.00 0.00 H new ATOM 0 HG SER A 655 1.095 2.892 7.427 1.00 0.00 H new ATOM 63 N ALA A 656 2.792 4.296 3.823 1.00 0.00 N ATOM 64 CA ALA A 656 3.104 5.258 2.779 1.00 0.00 C ATOM 65 C ALA A 656 3.717 4.567 1.583 1.00 0.00 C ATOM 66 O ALA A 656 3.133 4.536 0.500 1.00 0.00 O ATOM 67 CB ALA A 656 4.043 6.336 3.293 1.00 0.00 C ATOM 0 H ALA A 656 3.294 4.435 4.700 1.00 0.00 H new ATOM 0 HA ALA A 656 2.171 5.730 2.473 1.00 0.00 H new ATOM 0 HB1 ALA A 656 4.260 7.042 2.491 1.00 0.00 H new ATOM 0 HB2 ALA A 656 3.573 6.863 4.123 1.00 0.00 H new ATOM 0 HB3 ALA A 656 4.971 5.878 3.634 1.00 0.00 H new ATOM 73 N GLN A 657 4.895 4.010 1.785 1.00 0.00 N ATOM 74 CA GLN A 657 5.578 3.315 0.715 1.00 0.00 C ATOM 75 C GLN A 657 4.865 2.006 0.402 1.00 0.00 C ATOM 76 O GLN A 657 5.013 1.449 -0.683 1.00 0.00 O ATOM 77 CB GLN A 657 7.039 3.050 1.085 1.00 0.00 C ATOM 78 CG GLN A 657 7.951 2.885 -0.119 1.00 0.00 C ATOM 79 CD GLN A 657 9.415 2.808 0.266 1.00 0.00 C ATOM 80 OE1 GLN A 657 9.971 3.747 0.837 1.00 0.00 O ATOM 81 NE2 GLN A 657 10.051 1.684 -0.045 1.00 0.00 N ATOM 0 H GLN A 657 5.395 4.025 2.674 1.00 0.00 H new ATOM 0 HA GLN A 657 5.561 3.947 -0.173 1.00 0.00 H new ATOM 0 HB2 GLN A 657 7.405 3.874 1.697 1.00 0.00 H new ATOM 0 HB3 GLN A 657 7.093 2.150 1.697 1.00 0.00 H new ATOM 0 HG2 GLN A 657 7.673 1.980 -0.660 1.00 0.00 H new ATOM 0 HG3 GLN A 657 7.802 3.722 -0.801 1.00 0.00 H new ATOM 0 HE21 GLN A 657 9.553 0.930 -0.518 1.00 0.00 H new ATOM 0 HE22 GLN A 657 11.038 1.575 0.189 1.00 0.00 H new ATOM 90 N TRP A 658 4.082 1.518 1.361 1.00 0.00 N ATOM 91 CA TRP A 658 3.343 0.279 1.176 1.00 0.00 C ATOM 92 C TRP A 658 2.096 0.534 0.351 1.00 0.00 C ATOM 93 O TRP A 658 1.700 -0.301 -0.462 1.00 0.00 O ATOM 94 CB TRP A 658 2.968 -0.340 2.521 1.00 0.00 C ATOM 95 CG TRP A 658 4.053 -1.178 3.138 1.00 0.00 C ATOM 96 CD1 TRP A 658 3.917 -2.012 4.209 1.00 0.00 C ATOM 97 CD2 TRP A 658 5.430 -1.276 2.727 1.00 0.00 C ATOM 98 NE1 TRP A 658 5.114 -2.621 4.490 1.00 0.00 N ATOM 99 CE2 TRP A 658 6.056 -2.187 3.599 1.00 0.00 C ATOM 100 CE3 TRP A 658 6.196 -0.690 1.713 1.00 0.00 C ATOM 101 CZ2 TRP A 658 7.402 -2.522 3.487 1.00 0.00 C ATOM 102 CZ3 TRP A 658 7.533 -1.024 1.606 1.00 0.00 C ATOM 103 CH2 TRP A 658 8.123 -1.933 2.489 1.00 0.00 C ATOM 0 H TRP A 658 3.945 1.962 2.269 1.00 0.00 H new ATOM 0 HA TRP A 658 3.984 -0.425 0.645 1.00 0.00 H new ATOM 0 HB2 TRP A 658 2.702 0.458 3.214 1.00 0.00 H new ATOM 0 HB3 TRP A 658 2.079 -0.957 2.389 1.00 0.00 H new ATOM 0 HD1 TRP A 658 3.000 -2.170 4.757 1.00 0.00 H new ATOM 0 HE1 TRP A 658 5.275 -3.290 5.243 1.00 0.00 H new ATOM 0 HE3 TRP A 658 5.749 0.012 1.025 1.00 0.00 H new ATOM 0 HZ2 TRP A 658 7.861 -3.225 4.167 1.00 0.00 H new ATOM 0 HZ3 TRP A 658 8.132 -0.575 0.827 1.00 0.00 H new ATOM 0 HH2 TRP A 658 9.170 -2.174 2.379 1.00 0.00 H new ATOM 114 N ALA A 659 1.489 1.700 0.540 1.00 0.00 N ATOM 115 CA ALA A 659 0.307 2.044 -0.224 1.00 0.00 C ATOM 116 C ALA A 659 0.712 2.305 -1.667 1.00 0.00 C ATOM 117 O ALA A 659 -0.024 1.981 -2.598 1.00 0.00 O ATOM 118 CB ALA A 659 -0.401 3.254 0.379 1.00 0.00 C ATOM 0 H ALA A 659 1.793 2.410 1.206 1.00 0.00 H new ATOM 0 HA ALA A 659 -0.399 1.214 -0.194 1.00 0.00 H new ATOM 0 HB1 ALA A 659 -1.285 3.491 -0.213 1.00 0.00 H new ATOM 0 HB2 ALA A 659 -0.700 3.028 1.402 1.00 0.00 H new ATOM 0 HB3 ALA A 659 0.276 4.109 0.379 1.00 0.00 H new ATOM 124 N GLU A 660 1.912 2.868 -1.845 1.00 0.00 N ATOM 125 CA GLU A 660 2.433 3.151 -3.178 1.00 0.00 C ATOM 126 C GLU A 660 2.336 1.909 -4.057 1.00 0.00 C ATOM 127 O GLU A 660 2.140 2.005 -5.269 1.00 0.00 O ATOM 128 CB GLU A 660 3.882 3.664 -3.109 1.00 0.00 C ATOM 129 CG GLU A 660 4.953 2.579 -3.108 1.00 0.00 C ATOM 130 CD GLU A 660 5.752 2.541 -4.397 1.00 0.00 C ATOM 131 OE1 GLU A 660 5.800 3.574 -5.097 1.00 0.00 O ATOM 132 OE2 GLU A 660 6.330 1.478 -4.705 1.00 0.00 O ATOM 0 H GLU A 660 2.535 3.134 -1.083 1.00 0.00 H new ATOM 0 HA GLU A 660 1.825 3.939 -3.624 1.00 0.00 H new ATOM 0 HB2 GLU A 660 4.058 4.325 -3.957 1.00 0.00 H new ATOM 0 HB3 GLU A 660 3.995 4.266 -2.207 1.00 0.00 H new ATOM 0 HG2 GLU A 660 5.631 2.745 -2.270 1.00 0.00 H new ATOM 0 HG3 GLU A 660 4.481 1.609 -2.949 1.00 0.00 H new ATOM 139 N TYR A 661 2.454 0.742 -3.429 1.00 0.00 N ATOM 140 CA TYR A 661 2.358 -0.521 -4.150 1.00 0.00 C ATOM 141 C TYR A 661 0.948 -0.716 -4.658 1.00 0.00 C ATOM 142 O TYR A 661 0.703 -0.803 -5.860 1.00 0.00 O ATOM 143 CB TYR A 661 2.719 -1.687 -3.236 1.00 0.00 C ATOM 144 CG TYR A 661 4.194 -1.818 -3.001 1.00 0.00 C ATOM 145 CD1 TYR A 661 5.056 -2.021 -4.062 1.00 0.00 C ATOM 146 CD2 TYR A 661 4.723 -1.726 -1.723 1.00 0.00 C ATOM 147 CE1 TYR A 661 6.411 -2.129 -3.866 1.00 0.00 C ATOM 148 CE2 TYR A 661 6.080 -1.835 -1.508 1.00 0.00 C ATOM 149 CZ TYR A 661 6.921 -2.035 -2.579 1.00 0.00 C ATOM 150 OH TYR A 661 8.272 -2.137 -2.360 1.00 0.00 O ATOM 0 H TYR A 661 2.616 0.646 -2.426 1.00 0.00 H new ATOM 0 HA TYR A 661 3.055 -0.491 -4.988 1.00 0.00 H new ATOM 0 HB2 TYR A 661 2.215 -1.559 -2.278 1.00 0.00 H new ATOM 0 HB3 TYR A 661 2.344 -2.612 -3.673 1.00 0.00 H new ATOM 0 HD1 TYR A 661 4.657 -2.096 -5.063 1.00 0.00 H new ATOM 0 HD2 TYR A 661 4.062 -1.567 -0.884 1.00 0.00 H new ATOM 0 HE1 TYR A 661 7.073 -2.285 -4.705 1.00 0.00 H new ATOM 0 HE2 TYR A 661 6.480 -1.764 -0.507 1.00 0.00 H new ATOM 0 HH TYR A 661 8.456 -2.047 -1.402 1.00 0.00 H new ATOM 160 N TYR A 662 0.024 -0.770 -3.716 1.00 0.00 N ATOM 161 CA TYR A 662 -1.381 -0.946 -4.021 1.00 0.00 C ATOM 162 C TYR A 662 -1.891 0.192 -4.894 1.00 0.00 C ATOM 163 O TYR A 662 -2.957 0.087 -5.499 1.00 0.00 O ATOM 164 CB TYR A 662 -2.161 -1.043 -2.717 1.00 0.00 C ATOM 165 CG TYR A 662 -1.544 -2.029 -1.762 1.00 0.00 C ATOM 166 CD1 TYR A 662 -1.669 -3.397 -1.957 1.00 0.00 C ATOM 167 CD2 TYR A 662 -0.812 -1.584 -0.678 1.00 0.00 C ATOM 168 CE1 TYR A 662 -1.081 -4.295 -1.090 1.00 0.00 C ATOM 169 CE2 TYR A 662 -0.223 -2.469 0.198 1.00 0.00 C ATOM 170 CZ TYR A 662 -0.359 -3.826 -0.010 1.00 0.00 C ATOM 171 OH TYR A 662 0.231 -4.716 0.858 1.00 0.00 O ATOM 0 H TYR A 662 0.228 -0.693 -2.720 1.00 0.00 H new ATOM 0 HA TYR A 662 -1.521 -1.868 -4.586 1.00 0.00 H new ATOM 0 HB2 TYR A 662 -2.204 -0.061 -2.246 1.00 0.00 H new ATOM 0 HB3 TYR A 662 -3.188 -1.339 -2.930 1.00 0.00 H new ATOM 0 HD1 TYR A 662 -2.235 -3.765 -2.800 1.00 0.00 H new ATOM 0 HD2 TYR A 662 -0.699 -0.522 -0.514 1.00 0.00 H new ATOM 0 HE1 TYR A 662 -1.185 -5.357 -1.255 1.00 0.00 H new ATOM 0 HE2 TYR A 662 0.342 -2.103 1.043 1.00 0.00 H new ATOM 0 HH TYR A 662 0.702 -4.223 1.562 1.00 0.00 H new ATOM 181 N ARG A 663 -1.116 1.272 -4.977 1.00 0.00 N ATOM 182 CA ARG A 663 -1.496 2.403 -5.804 1.00 0.00 C ATOM 183 C ARG A 663 -1.162 2.137 -7.265 1.00 0.00 C ATOM 184 O ARG A 663 -1.495 2.936 -8.141 1.00 0.00 O ATOM 185 CB ARG A 663 -0.796 3.690 -5.343 1.00 0.00 C ATOM 186 CG ARG A 663 -1.295 4.255 -4.018 1.00 0.00 C ATOM 187 CD ARG A 663 -2.807 4.195 -3.903 1.00 0.00 C ATOM 188 NE ARG A 663 -3.462 5.191 -4.747 1.00 0.00 N ATOM 189 CZ ARG A 663 -3.622 6.467 -4.403 1.00 0.00 C ATOM 190 NH1 ARG A 663 -3.175 6.908 -3.233 1.00 0.00 N ATOM 191 NH2 ARG A 663 -4.231 7.305 -5.230 1.00 0.00 N ATOM 0 H ARG A 663 -0.230 1.382 -4.484 1.00 0.00 H new ATOM 0 HA ARG A 663 -2.573 2.536 -5.701 1.00 0.00 H new ATOM 0 HB2 ARG A 663 0.273 3.494 -5.258 1.00 0.00 H new ATOM 0 HB3 ARG A 663 -0.920 4.450 -6.115 1.00 0.00 H new ATOM 0 HG2 ARG A 663 -0.847 3.697 -3.195 1.00 0.00 H new ATOM 0 HG3 ARG A 663 -0.965 5.289 -3.919 1.00 0.00 H new ATOM 0 HD2 ARG A 663 -3.152 3.200 -4.183 1.00 0.00 H new ATOM 0 HD3 ARG A 663 -3.098 4.353 -2.864 1.00 0.00 H new ATOM 0 HE ARG A 663 -3.818 4.891 -5.654 1.00 0.00 H new ATOM 0 HH11 ARG A 663 -2.706 6.268 -2.592 1.00 0.00 H new ATOM 0 HH12 ARG A 663 -3.301 7.887 -2.975 1.00 0.00 H new ATOM 0 HH21 ARG A 663 -4.577 6.972 -6.130 1.00 0.00 H new ATOM 0 HH22 ARG A 663 -4.354 8.283 -4.966 1.00 0.00 H new ATOM 205 N SER A 664 -0.503 1.015 -7.527 1.00 0.00 N ATOM 206 CA SER A 664 -0.135 0.658 -8.884 1.00 0.00 C ATOM 207 C SER A 664 0.185 -0.825 -9.008 1.00 0.00 C ATOM 208 O SER A 664 0.844 -1.251 -9.956 1.00 0.00 O ATOM 209 CB SER A 664 1.043 1.501 -9.341 1.00 0.00 C ATOM 210 OG SER A 664 1.531 1.066 -10.598 1.00 0.00 O ATOM 0 H SER A 664 -0.215 0.341 -6.818 1.00 0.00 H new ATOM 0 HA SER A 664 -0.990 0.860 -9.530 1.00 0.00 H new ATOM 0 HB2 SER A 664 0.741 2.546 -9.408 1.00 0.00 H new ATOM 0 HB3 SER A 664 1.841 1.447 -8.600 1.00 0.00 H new ATOM 0 HG SER A 664 1.262 0.136 -10.749 1.00 0.00 H new ATOM 216 N VAL A 665 -0.314 -1.612 -8.061 1.00 0.00 N ATOM 217 CA VAL A 665 -0.111 -3.049 -8.088 1.00 0.00 C ATOM 218 C VAL A 665 -1.417 -3.743 -8.456 1.00 0.00 C ATOM 219 O VAL A 665 -1.425 -4.914 -8.835 1.00 0.00 O ATOM 220 CB VAL A 665 0.428 -3.592 -6.740 1.00 0.00 C ATOM 221 CG1 VAL A 665 -0.696 -3.803 -5.732 1.00 0.00 C ATOM 222 CG2 VAL A 665 1.202 -4.884 -6.958 1.00 0.00 C ATOM 0 H VAL A 665 -0.861 -1.276 -7.268 1.00 0.00 H new ATOM 0 HA VAL A 665 0.646 -3.264 -8.842 1.00 0.00 H new ATOM 0 HB VAL A 665 1.105 -2.844 -6.327 1.00 0.00 H new ATOM 0 HG11 VAL A 665 -0.281 -4.184 -4.799 1.00 0.00 H new ATOM 0 HG12 VAL A 665 -1.199 -2.855 -5.545 1.00 0.00 H new ATOM 0 HG13 VAL A 665 -1.412 -4.521 -6.131 1.00 0.00 H new ATOM 0 HG21 VAL A 665 1.573 -5.251 -6.001 1.00 0.00 H new ATOM 0 HG22 VAL A 665 0.545 -5.631 -7.403 1.00 0.00 H new ATOM 0 HG23 VAL A 665 2.043 -4.696 -7.626 1.00 0.00 H new ATOM 232 N GLY A 666 -2.526 -3.001 -8.358 1.00 0.00 N ATOM 233 CA GLY A 666 -3.817 -3.564 -8.705 1.00 0.00 C ATOM 234 C GLY A 666 -4.827 -3.476 -7.579 1.00 0.00 C ATOM 235 O GLY A 666 -5.568 -4.427 -7.331 1.00 0.00 O ATOM 0 H GLY A 666 -2.548 -2.030 -8.047 1.00 0.00 H new ATOM 0 HA2 GLY A 666 -4.210 -3.044 -9.579 1.00 0.00 H new ATOM 0 HA3 GLY A 666 -3.687 -4.609 -8.987 1.00 0.00 H new ATOM 239 N LYS A 667 -4.869 -2.334 -6.899 1.00 0.00 N ATOM 240 CA LYS A 667 -5.811 -2.145 -5.802 1.00 0.00 C ATOM 241 C LYS A 667 -5.661 -0.767 -5.160 1.00 0.00 C ATOM 242 O LYS A 667 -5.603 -0.650 -3.938 1.00 0.00 O ATOM 243 CB LYS A 667 -5.632 -3.237 -4.744 1.00 0.00 C ATOM 244 CG LYS A 667 -4.180 -3.558 -4.433 1.00 0.00 C ATOM 245 CD LYS A 667 -3.717 -4.816 -5.152 1.00 0.00 C ATOM 246 CE LYS A 667 -2.950 -5.744 -4.223 1.00 0.00 C ATOM 247 NZ LYS A 667 -3.675 -5.969 -2.942 1.00 0.00 N ATOM 0 H LYS A 667 -4.267 -1.532 -7.086 1.00 0.00 H new ATOM 0 HA LYS A 667 -6.815 -2.214 -6.221 1.00 0.00 H new ATOM 0 HB2 LYS A 667 -6.130 -2.925 -3.826 1.00 0.00 H new ATOM 0 HB3 LYS A 667 -6.130 -4.145 -5.084 1.00 0.00 H new ATOM 0 HG2 LYS A 667 -3.550 -2.718 -4.727 1.00 0.00 H new ATOM 0 HG3 LYS A 667 -4.058 -3.687 -3.358 1.00 0.00 H new ATOM 0 HD2 LYS A 667 -4.581 -5.341 -5.559 1.00 0.00 H new ATOM 0 HD3 LYS A 667 -3.084 -4.541 -5.996 1.00 0.00 H new ATOM 0 HE2 LYS A 667 -2.785 -6.700 -4.720 1.00 0.00 H new ATOM 0 HE3 LYS A 667 -1.968 -5.319 -4.015 1.00 0.00 H new ATOM 0 HZ1 LYS A 667 -3.527 -6.949 -2.627 1.00 0.00 H new ATOM 0 HZ2 LYS A 667 -3.314 -5.314 -2.219 1.00 0.00 H new ATOM 0 HZ3 LYS A 667 -4.691 -5.801 -3.084 1.00 0.00 H new ATOM 261 N ILE A 668 -5.619 0.275 -5.988 1.00 0.00 N ATOM 262 CA ILE A 668 -5.500 1.646 -5.486 1.00 0.00 C ATOM 263 C ILE A 668 -6.541 1.899 -4.413 1.00 0.00 C ATOM 264 O ILE A 668 -6.227 2.326 -3.303 1.00 0.00 O ATOM 265 CB ILE A 668 -5.692 2.678 -6.616 1.00 0.00 C ATOM 266 CG1 ILE A 668 -4.416 2.788 -7.435 1.00 0.00 C ATOM 267 CG2 ILE A 668 -6.083 4.043 -6.058 1.00 0.00 C ATOM 268 CD1 ILE A 668 -4.044 1.505 -8.141 1.00 0.00 C ATOM 0 H ILE A 668 -5.665 0.199 -7.004 1.00 0.00 H new ATOM 0 HA ILE A 668 -4.498 1.758 -5.073 1.00 0.00 H new ATOM 0 HB ILE A 668 -6.504 2.336 -7.258 1.00 0.00 H new ATOM 0 HG12 ILE A 668 -4.535 3.580 -8.175 1.00 0.00 H new ATOM 0 HG13 ILE A 668 -3.597 3.084 -6.780 1.00 0.00 H new ATOM 0 HG21 ILE A 668 -6.211 4.749 -6.879 1.00 0.00 H new ATOM 0 HG22 ILE A 668 -7.018 3.956 -5.505 1.00 0.00 H new ATOM 0 HG23 ILE A 668 -5.299 4.401 -5.391 1.00 0.00 H new ATOM 0 HD11 ILE A 668 -3.124 1.654 -8.706 1.00 0.00 H new ATOM 0 HD12 ILE A 668 -3.893 0.715 -7.405 1.00 0.00 H new ATOM 0 HD13 ILE A 668 -4.846 1.219 -8.822 1.00 0.00 H new ATOM 280 N GLU A 669 -7.783 1.619 -4.764 1.00 0.00 N ATOM 281 CA GLU A 669 -8.898 1.792 -3.855 1.00 0.00 C ATOM 282 C GLU A 669 -8.587 1.152 -2.511 1.00 0.00 C ATOM 283 O GLU A 669 -8.767 1.768 -1.460 1.00 0.00 O ATOM 284 CB GLU A 669 -10.141 1.175 -4.482 1.00 0.00 C ATOM 285 CG GLU A 669 -11.405 1.994 -4.278 1.00 0.00 C ATOM 286 CD GLU A 669 -11.721 2.883 -5.464 1.00 0.00 C ATOM 287 OE1 GLU A 669 -11.618 2.402 -6.611 1.00 0.00 O ATOM 288 OE2 GLU A 669 -12.072 4.063 -5.245 1.00 0.00 O ATOM 0 H GLU A 669 -8.045 1.266 -5.685 1.00 0.00 H new ATOM 0 HA GLU A 669 -9.075 2.853 -3.681 1.00 0.00 H new ATOM 0 HB2 GLU A 669 -9.971 1.047 -5.551 1.00 0.00 H new ATOM 0 HB3 GLU A 669 -10.292 0.181 -4.062 1.00 0.00 H new ATOM 0 HG2 GLU A 669 -12.244 1.322 -4.099 1.00 0.00 H new ATOM 0 HG3 GLU A 669 -11.294 2.610 -3.386 1.00 0.00 H new ATOM 295 N GLU A 670 -8.084 -0.074 -2.554 1.00 0.00 N ATOM 296 CA GLU A 670 -7.706 -0.776 -1.340 1.00 0.00 C ATOM 297 C GLU A 670 -6.429 -0.169 -0.788 1.00 0.00 C ATOM 298 O GLU A 670 -6.178 -0.223 0.415 1.00 0.00 O ATOM 299 CB GLU A 670 -7.514 -2.269 -1.612 1.00 0.00 C ATOM 300 CG GLU A 670 -7.820 -3.150 -0.412 1.00 0.00 C ATOM 301 CD GLU A 670 -6.865 -4.322 -0.291 1.00 0.00 C ATOM 302 OE1 GLU A 670 -5.689 -4.095 0.066 1.00 0.00 O ATOM 303 OE2 GLU A 670 -7.292 -5.466 -0.554 1.00 0.00 O ATOM 0 H GLU A 670 -7.929 -0.600 -3.414 1.00 0.00 H new ATOM 0 HA GLU A 670 -8.504 -0.671 -0.605 1.00 0.00 H new ATOM 0 HB2 GLU A 670 -8.156 -2.564 -2.442 1.00 0.00 H new ATOM 0 HB3 GLU A 670 -6.485 -2.443 -1.927 1.00 0.00 H new ATOM 0 HG2 GLU A 670 -7.770 -2.550 0.497 1.00 0.00 H new ATOM 0 HG3 GLU A 670 -8.841 -3.524 -0.491 1.00 0.00 H new ATOM 310 N ALA A 671 -5.631 0.445 -1.667 1.00 0.00 N ATOM 311 CA ALA A 671 -4.410 1.086 -1.228 1.00 0.00 C ATOM 312 C ALA A 671 -4.752 2.184 -0.244 1.00 0.00 C ATOM 313 O ALA A 671 -4.048 2.393 0.743 1.00 0.00 O ATOM 314 CB ALA A 671 -3.639 1.644 -2.400 1.00 0.00 C ATOM 0 H ALA A 671 -5.813 0.506 -2.669 1.00 0.00 H new ATOM 0 HA ALA A 671 -3.776 0.346 -0.741 1.00 0.00 H new ATOM 0 HB1 ALA A 671 -2.726 2.120 -2.042 1.00 0.00 H new ATOM 0 HB2 ALA A 671 -3.382 0.836 -3.085 1.00 0.00 H new ATOM 0 HB3 ALA A 671 -4.251 2.380 -2.921 1.00 0.00 H new ATOM 320 N GLU A 672 -5.873 2.861 -0.499 1.00 0.00 N ATOM 321 CA GLU A 672 -6.332 3.907 0.398 1.00 0.00 C ATOM 322 C GLU A 672 -6.453 3.333 1.804 1.00 0.00 C ATOM 323 O GLU A 672 -6.353 4.053 2.798 1.00 0.00 O ATOM 324 CB GLU A 672 -7.677 4.465 -0.073 1.00 0.00 C ATOM 325 CG GLU A 672 -7.698 4.834 -1.549 1.00 0.00 C ATOM 326 CD GLU A 672 -7.740 6.333 -1.776 1.00 0.00 C ATOM 327 OE1 GLU A 672 -6.666 6.969 -1.740 1.00 0.00 O ATOM 328 OE2 GLU A 672 -8.848 6.872 -1.989 1.00 0.00 O ATOM 0 H GLU A 672 -6.469 2.702 -1.311 1.00 0.00 H new ATOM 0 HA GLU A 672 -5.613 4.727 0.401 1.00 0.00 H new ATOM 0 HB2 GLU A 672 -8.455 3.727 0.120 1.00 0.00 H new ATOM 0 HB3 GLU A 672 -7.922 5.348 0.518 1.00 0.00 H new ATOM 0 HG2 GLU A 672 -6.814 4.421 -2.035 1.00 0.00 H new ATOM 0 HG3 GLU A 672 -8.566 4.374 -2.022 1.00 0.00 H new ATOM 335 N ALA A 673 -6.640 2.013 1.872 1.00 0.00 N ATOM 336 CA ALA A 673 -6.743 1.317 3.141 1.00 0.00 C ATOM 337 C ALA A 673 -5.393 1.321 3.844 1.00 0.00 C ATOM 338 O ALA A 673 -5.318 1.449 5.066 1.00 0.00 O ATOM 339 CB ALA A 673 -7.234 -0.106 2.932 1.00 0.00 C ATOM 0 H ALA A 673 -6.723 1.409 1.054 1.00 0.00 H new ATOM 0 HA ALA A 673 -7.468 1.835 3.769 1.00 0.00 H new ATOM 0 HB1 ALA A 673 -7.305 -0.612 3.895 1.00 0.00 H new ATOM 0 HB2 ALA A 673 -8.216 -0.086 2.460 1.00 0.00 H new ATOM 0 HB3 ALA A 673 -6.534 -0.642 2.291 1.00 0.00 H new ATOM 345 N ILE A 674 -4.323 1.204 3.057 1.00 0.00 N ATOM 346 CA ILE A 674 -2.974 1.219 3.608 1.00 0.00 C ATOM 347 C ILE A 674 -2.722 2.552 4.292 1.00 0.00 C ATOM 348 O ILE A 674 -2.227 2.609 5.412 1.00 0.00 O ATOM 349 CB ILE A 674 -1.887 1.021 2.524 1.00 0.00 C ATOM 350 CG1 ILE A 674 -1.746 -0.436 2.118 1.00 0.00 C ATOM 351 CG2 ILE A 674 -0.551 1.522 3.025 1.00 0.00 C ATOM 352 CD1 ILE A 674 -2.883 -0.935 1.278 1.00 0.00 C ATOM 0 H ILE A 674 -4.366 1.099 2.043 1.00 0.00 H new ATOM 0 HA ILE A 674 -2.909 0.390 4.313 1.00 0.00 H new ATOM 0 HB ILE A 674 -2.200 1.592 1.650 1.00 0.00 H new ATOM 0 HG12 ILE A 674 -0.814 -0.563 1.567 1.00 0.00 H new ATOM 0 HG13 ILE A 674 -1.671 -1.050 3.016 1.00 0.00 H new ATOM 0 HG21 ILE A 674 0.205 1.377 2.253 1.00 0.00 H new ATOM 0 HG22 ILE A 674 -0.627 2.583 3.264 1.00 0.00 H new ATOM 0 HG23 ILE A 674 -0.267 0.968 3.920 1.00 0.00 H new ATOM 0 HD11 ILE A 674 -2.716 -1.982 1.025 1.00 0.00 H new ATOM 0 HD12 ILE A 674 -3.815 -0.840 1.834 1.00 0.00 H new ATOM 0 HD13 ILE A 674 -2.945 -0.346 0.363 1.00 0.00 H new ATOM 364 N GLU A 675 -3.060 3.627 3.596 1.00 0.00 N ATOM 365 CA GLU A 675 -2.865 4.965 4.125 1.00 0.00 C ATOM 366 C GLU A 675 -3.408 5.071 5.548 1.00 0.00 C ATOM 367 O GLU A 675 -2.946 5.896 6.336 1.00 0.00 O ATOM 368 CB GLU A 675 -3.525 5.992 3.205 1.00 0.00 C ATOM 369 CG GLU A 675 -2.538 6.960 2.574 1.00 0.00 C ATOM 370 CD GLU A 675 -1.909 7.898 3.587 1.00 0.00 C ATOM 371 OE1 GLU A 675 -2.021 7.623 4.800 1.00 0.00 O ATOM 372 OE2 GLU A 675 -1.305 8.908 3.166 1.00 0.00 O ATOM 0 H GLU A 675 -3.471 3.597 2.663 1.00 0.00 H new ATOM 0 HA GLU A 675 -1.796 5.174 4.165 1.00 0.00 H new ATOM 0 HB2 GLU A 675 -4.064 5.468 2.415 1.00 0.00 H new ATOM 0 HB3 GLU A 675 -4.263 6.557 3.774 1.00 0.00 H new ATOM 0 HG2 GLU A 675 -1.753 6.396 2.071 1.00 0.00 H new ATOM 0 HG3 GLU A 675 -3.048 7.546 1.810 1.00 0.00 H new ATOM 379 N LYS A 676 -4.379 4.223 5.882 1.00 0.00 N ATOM 380 CA LYS A 676 -4.952 4.222 7.222 1.00 0.00 C ATOM 381 C LYS A 676 -3.968 3.634 8.231 1.00 0.00 C ATOM 382 O LYS A 676 -4.006 3.977 9.413 1.00 0.00 O ATOM 383 CB LYS A 676 -6.267 3.436 7.240 1.00 0.00 C ATOM 384 CG LYS A 676 -7.423 4.198 7.868 1.00 0.00 C ATOM 385 CD LYS A 676 -8.263 4.900 6.815 1.00 0.00 C ATOM 386 CE LYS A 676 -9.130 3.916 6.046 1.00 0.00 C ATOM 387 NZ LYS A 676 -9.743 4.539 4.841 1.00 0.00 N ATOM 0 H LYS A 676 -4.781 3.534 5.247 1.00 0.00 H new ATOM 0 HA LYS A 676 -5.158 5.254 7.506 1.00 0.00 H new ATOM 0 HB2 LYS A 676 -6.533 3.166 6.218 1.00 0.00 H new ATOM 0 HB3 LYS A 676 -6.117 2.505 7.787 1.00 0.00 H new ATOM 0 HG2 LYS A 676 -8.049 3.509 8.435 1.00 0.00 H new ATOM 0 HG3 LYS A 676 -7.036 4.932 8.575 1.00 0.00 H new ATOM 0 HD2 LYS A 676 -8.896 5.648 7.292 1.00 0.00 H new ATOM 0 HD3 LYS A 676 -7.610 5.430 6.122 1.00 0.00 H new ATOM 0 HE2 LYS A 676 -8.527 3.059 5.745 1.00 0.00 H new ATOM 0 HE3 LYS A 676 -9.917 3.538 6.699 1.00 0.00 H new ATOM 0 HZ1 LYS A 676 -10.326 3.835 4.345 1.00 0.00 H new ATOM 0 HZ2 LYS A 676 -10.339 5.341 5.130 1.00 0.00 H new ATOM 0 HZ3 LYS A 676 -8.993 4.877 4.205 1.00 0.00 H new ATOM 401 N THR A 677 -3.077 2.764 7.761 1.00 0.00 N ATOM 402 CA THR A 677 -2.081 2.160 8.638 1.00 0.00 C ATOM 403 C THR A 677 -1.139 3.231 9.167 1.00 0.00 C ATOM 404 O THR A 677 -0.608 3.113 10.270 1.00 0.00 O ATOM 405 CB THR A 677 -1.282 1.065 7.916 1.00 0.00 C ATOM 406 OG1 THR A 677 -1.890 0.714 6.686 1.00 0.00 O ATOM 407 CG2 THR A 677 -1.144 -0.203 8.731 1.00 0.00 C ATOM 0 H THR A 677 -3.025 2.465 6.787 1.00 0.00 H new ATOM 0 HA THR A 677 -2.606 1.693 9.471 1.00 0.00 H new ATOM 0 HB THR A 677 -0.293 1.494 7.755 1.00 0.00 H new ATOM 0 HG1 THR A 677 -1.789 1.452 6.049 1.00 0.00 H new ATOM 0 HG21 THR A 677 -0.570 -0.938 8.167 1.00 0.00 H new ATOM 0 HG22 THR A 677 -0.629 0.019 9.666 1.00 0.00 H new ATOM 0 HG23 THR A 677 -2.133 -0.605 8.948 1.00 0.00 H new ATOM 415 N LEU A 678 -0.945 4.290 8.380 1.00 0.00 N ATOM 416 CA LEU A 678 -0.077 5.390 8.786 1.00 0.00 C ATOM 417 C LEU A 678 -0.468 5.874 10.173 1.00 0.00 C ATOM 418 O LEU A 678 0.382 6.284 10.965 1.00 0.00 O ATOM 419 CB LEU A 678 -0.161 6.545 7.786 1.00 0.00 C ATOM 420 CG LEU A 678 0.852 6.489 6.641 1.00 0.00 C ATOM 421 CD1 LEU A 678 0.241 5.814 5.423 1.00 0.00 C ATOM 422 CD2 LEU A 678 1.336 7.888 6.291 1.00 0.00 C ATOM 0 H LEU A 678 -1.376 4.407 7.463 1.00 0.00 H new ATOM 0 HA LEU A 678 0.951 5.028 8.808 1.00 0.00 H new ATOM 0 HB2 LEU A 678 -1.165 6.565 7.361 1.00 0.00 H new ATOM 0 HB3 LEU A 678 -0.024 7.482 8.325 1.00 0.00 H new ATOM 0 HG LEU A 678 1.710 5.900 6.966 1.00 0.00 H new ATOM 0 HD11 LEU A 678 0.975 5.783 4.618 1.00 0.00 H new ATOM 0 HD12 LEU A 678 -0.058 4.798 5.682 1.00 0.00 H new ATOM 0 HD13 LEU A 678 -0.633 6.377 5.095 1.00 0.00 H new ATOM 0 HD21 LEU A 678 2.056 7.830 5.475 1.00 0.00 H new ATOM 0 HD22 LEU A 678 0.488 8.500 5.984 1.00 0.00 H new ATOM 0 HD23 LEU A 678 1.811 8.337 7.163 1.00 0.00 H new ATOM 434 N LYS A 679 -1.764 5.807 10.466 1.00 0.00 N ATOM 435 CA LYS A 679 -2.271 6.222 11.768 1.00 0.00 C ATOM 436 C LYS A 679 -1.564 5.465 12.892 1.00 0.00 C ATOM 437 O LYS A 679 -1.537 5.918 14.036 1.00 0.00 O ATOM 438 CB LYS A 679 -3.780 5.989 11.844 1.00 0.00 C ATOM 439 CG LYS A 679 -4.417 6.531 13.114 1.00 0.00 C ATOM 440 CD LYS A 679 -5.863 6.083 13.246 1.00 0.00 C ATOM 441 CE LYS A 679 -5.990 4.872 14.157 1.00 0.00 C ATOM 442 NZ LYS A 679 -5.843 3.595 13.407 1.00 0.00 N ATOM 0 H LYS A 679 -2.479 5.470 9.821 1.00 0.00 H new ATOM 0 HA LYS A 679 -2.069 7.286 11.891 1.00 0.00 H new ATOM 0 HB2 LYS A 679 -4.255 6.456 10.981 1.00 0.00 H new ATOM 0 HB3 LYS A 679 -3.978 4.919 11.776 1.00 0.00 H new ATOM 0 HG2 LYS A 679 -3.849 6.192 13.980 1.00 0.00 H new ATOM 0 HG3 LYS A 679 -4.371 7.620 13.109 1.00 0.00 H new ATOM 0 HD2 LYS A 679 -6.464 6.902 13.641 1.00 0.00 H new ATOM 0 HD3 LYS A 679 -6.262 5.842 12.261 1.00 0.00 H new ATOM 0 HE2 LYS A 679 -5.231 4.924 14.938 1.00 0.00 H new ATOM 0 HE3 LYS A 679 -6.960 4.892 14.654 1.00 0.00 H new ATOM 0 HZ1 LYS A 679 -6.134 2.801 14.013 1.00 0.00 H new ATOM 0 HZ2 LYS A 679 -6.442 3.620 12.557 1.00 0.00 H new ATOM 0 HZ3 LYS A 679 -4.849 3.470 13.126 1.00 0.00 H new