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 -70:sc= -4.14! 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 10:sc= 0.979 USER MOD Single : A 667 LYS NZ :NH3+ -137:sc= 1.2 (180deg=0.654) USER MOD Single : A 676 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 677 THR OG1 : rot 61:sc= -1.8! USER MOD Single : A 679 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 31 N TYR A 654 4.677 2.151 7.557 1.00 0.00 N ATOM 32 CA TYR A 654 4.777 1.666 6.185 1.00 0.00 C ATOM 33 C TYR A 654 3.403 1.605 5.542 1.00 0.00 C ATOM 34 O TYR A 654 3.013 0.584 4.976 1.00 0.00 O ATOM 35 CB TYR A 654 5.405 0.273 6.173 1.00 0.00 C ATOM 36 CG TYR A 654 4.653 -0.745 7.013 1.00 0.00 C ATOM 37 CD1 TYR A 654 3.521 -0.392 7.756 1.00 0.00 C ATOM 38 CD2 TYR A 654 5.083 -2.066 7.072 1.00 0.00 C ATOM 39 CE1 TYR A 654 2.855 -1.317 8.518 1.00 0.00 C ATOM 40 CE2 TYR A 654 4.414 -3.001 7.839 1.00 0.00 C ATOM 41 CZ TYR A 654 3.302 -2.621 8.562 1.00 0.00 C ATOM 42 OH TYR A 654 2.634 -3.549 9.328 1.00 0.00 O ATOM 0 HA TYR A 654 5.403 2.355 5.618 1.00 0.00 H new ATOM 0 HB2 TYR A 654 5.455 -0.084 5.144 1.00 0.00 H new ATOM 0 HB3 TYR A 654 6.430 0.344 6.536 1.00 0.00 H new ATOM 0 HD1 TYR A 654 3.166 0.627 7.729 1.00 0.00 H new ATOM 0 HD2 TYR A 654 5.954 -2.366 6.509 1.00 0.00 H new ATOM 0 HE1 TYR A 654 1.982 -1.025 9.083 1.00 0.00 H new ATOM 0 HE2 TYR A 654 4.760 -4.024 7.872 1.00 0.00 H new ATOM 0 HH TYR A 654 3.077 -4.419 9.248 1.00 0.00 H new ATOM 52 N SER A 655 2.669 2.698 5.642 1.00 0.00 N ATOM 53 CA SER A 655 1.333 2.770 5.077 1.00 0.00 C ATOM 54 C SER A 655 1.296 3.726 3.897 1.00 0.00 C ATOM 55 O SER A 655 0.414 3.643 3.044 1.00 0.00 O ATOM 56 CB SER A 655 0.337 3.208 6.147 1.00 0.00 C ATOM 57 OG SER A 655 1.003 3.555 7.347 1.00 0.00 O ATOM 0 H SER A 655 2.976 3.550 6.110 1.00 0.00 H new ATOM 0 HA SER A 655 1.055 1.779 4.719 1.00 0.00 H new ATOM 0 HB2 SER A 655 -0.238 4.061 5.786 1.00 0.00 H new ATOM 0 HB3 SER A 655 -0.372 2.403 6.340 1.00 0.00 H new ATOM 0 HG SER A 655 1.367 2.747 7.765 1.00 0.00 H new ATOM 63 N ALA A 656 2.267 4.623 3.849 1.00 0.00 N ATOM 64 CA ALA A 656 2.353 5.585 2.767 1.00 0.00 C ATOM 65 C ALA A 656 3.124 4.997 1.608 1.00 0.00 C ATOM 66 O ALA A 656 2.687 5.052 0.458 1.00 0.00 O ATOM 67 CB ALA A 656 3.031 6.854 3.237 1.00 0.00 C ATOM 0 H ALA A 656 3.006 4.704 4.547 1.00 0.00 H new ATOM 0 HA ALA A 656 1.341 5.826 2.441 1.00 0.00 H new ATOM 0 HB1 ALA A 656 3.087 7.564 2.412 1.00 0.00 H new ATOM 0 HB2 ALA A 656 2.458 7.292 4.054 1.00 0.00 H new ATOM 0 HB3 ALA A 656 4.038 6.622 3.584 1.00 0.00 H new ATOM 73 N GLN A 657 4.278 4.436 1.923 1.00 0.00 N ATOM 74 CA GLN A 657 5.115 3.837 0.908 1.00 0.00 C ATOM 75 C GLN A 657 4.517 2.518 0.442 1.00 0.00 C ATOM 76 O GLN A 657 4.770 2.072 -0.674 1.00 0.00 O ATOM 77 CB GLN A 657 6.535 3.623 1.433 1.00 0.00 C ATOM 78 CG GLN A 657 7.507 3.123 0.376 1.00 0.00 C ATOM 79 CD GLN A 657 8.879 3.755 0.500 1.00 0.00 C ATOM 80 OE1 GLN A 657 9.122 4.845 -0.018 1.00 0.00 O ATOM 81 NE2 GLN A 657 9.785 3.072 1.189 1.00 0.00 N ATOM 0 H GLN A 657 4.653 4.384 2.870 1.00 0.00 H new ATOM 0 HA GLN A 657 5.165 4.518 0.058 1.00 0.00 H new ATOM 0 HB2 GLN A 657 6.908 4.562 1.842 1.00 0.00 H new ATOM 0 HB3 GLN A 657 6.505 2.907 2.255 1.00 0.00 H new ATOM 0 HG2 GLN A 657 7.601 2.040 0.458 1.00 0.00 H new ATOM 0 HG3 GLN A 657 7.102 3.334 -0.614 1.00 0.00 H new ATOM 0 HE21 GLN A 657 9.540 2.172 1.602 1.00 0.00 H new ATOM 0 HE22 GLN A 657 10.726 3.447 1.306 1.00 0.00 H new ATOM 90 N TRP A 658 3.707 1.896 1.296 1.00 0.00 N ATOM 91 CA TRP A 658 3.071 0.641 0.938 1.00 0.00 C ATOM 92 C TRP A 658 1.901 0.919 0.015 1.00 0.00 C ATOM 93 O TRP A 658 1.634 0.157 -0.912 1.00 0.00 O ATOM 94 CB TRP A 658 2.601 -0.107 2.183 1.00 0.00 C ATOM 95 CG TRP A 658 3.566 -1.156 2.647 1.00 0.00 C ATOM 96 CD1 TRP A 658 3.276 -2.255 3.403 1.00 0.00 C ATOM 97 CD2 TRP A 658 4.977 -1.208 2.386 1.00 0.00 C ATOM 98 NE1 TRP A 658 4.416 -2.987 3.627 1.00 0.00 N ATOM 99 CE2 TRP A 658 5.472 -2.366 3.015 1.00 0.00 C ATOM 100 CE3 TRP A 658 5.869 -0.393 1.684 1.00 0.00 C ATOM 101 CZ2 TRP A 658 6.816 -2.724 2.959 1.00 0.00 C ATOM 102 CZ3 TRP A 658 7.202 -0.751 1.631 1.00 0.00 C ATOM 103 CH2 TRP A 658 7.664 -1.908 2.265 1.00 0.00 C ATOM 0 H TRP A 658 3.480 2.240 2.229 1.00 0.00 H new ATOM 0 HA TRP A 658 3.797 0.010 0.425 1.00 0.00 H new ATOM 0 HB2 TRP A 658 2.439 0.609 2.989 1.00 0.00 H new ATOM 0 HB3 TRP A 658 1.639 -0.575 1.975 1.00 0.00 H new ATOM 0 HD1 TRP A 658 2.294 -2.511 3.771 1.00 0.00 H new ATOM 0 HE1 TRP A 658 4.468 -3.853 4.163 1.00 0.00 H new ATOM 0 HE3 TRP A 658 5.522 0.503 1.191 1.00 0.00 H new ATOM 0 HZ2 TRP A 658 7.176 -3.617 3.448 1.00 0.00 H new ATOM 0 HZ3 TRP A 658 7.899 -0.127 1.091 1.00 0.00 H new ATOM 0 HH2 TRP A 658 8.712 -2.162 2.205 1.00 0.00 H new ATOM 114 N ALA A 659 1.222 2.033 0.259 1.00 0.00 N ATOM 115 CA ALA A 659 0.100 2.419 -0.571 1.00 0.00 C ATOM 116 C ALA A 659 0.599 2.807 -1.955 1.00 0.00 C ATOM 117 O ALA A 659 -0.079 2.580 -2.954 1.00 0.00 O ATOM 118 CB ALA A 659 -0.689 3.559 0.071 1.00 0.00 C ATOM 0 H ALA A 659 1.431 2.678 1.021 1.00 0.00 H new ATOM 0 HA ALA A 659 -0.577 1.570 -0.668 1.00 0.00 H new ATOM 0 HB1 ALA A 659 -1.526 3.830 -0.573 1.00 0.00 H new ATOM 0 HB2 ALA A 659 -1.067 3.238 1.042 1.00 0.00 H new ATOM 0 HB3 ALA A 659 -0.038 4.423 0.202 1.00 0.00 H new ATOM 124 N GLU A 660 1.806 3.375 -2.011 1.00 0.00 N ATOM 125 CA GLU A 660 2.397 3.765 -3.286 1.00 0.00 C ATOM 126 C GLU A 660 2.433 2.568 -4.225 1.00 0.00 C ATOM 127 O GLU A 660 2.354 2.712 -5.444 1.00 0.00 O ATOM 128 CB GLU A 660 3.808 4.341 -3.099 1.00 0.00 C ATOM 129 CG GLU A 660 4.919 3.299 -3.022 1.00 0.00 C ATOM 130 CD GLU A 660 5.800 3.288 -4.256 1.00 0.00 C ATOM 131 OE1 GLU A 660 5.847 4.318 -4.963 1.00 0.00 O ATOM 132 OE2 GLU A 660 6.446 2.251 -4.515 1.00 0.00 O ATOM 0 H GLU A 660 2.386 3.572 -1.195 1.00 0.00 H new ATOM 0 HA GLU A 660 1.777 4.548 -3.723 1.00 0.00 H new ATOM 0 HB2 GLU A 660 4.021 5.019 -3.926 1.00 0.00 H new ATOM 0 HB3 GLU A 660 3.824 4.937 -2.186 1.00 0.00 H new ATOM 0 HG2 GLU A 660 5.534 3.494 -2.144 1.00 0.00 H new ATOM 0 HG3 GLU A 660 4.477 2.312 -2.888 1.00 0.00 H new ATOM 139 N TYR A 661 2.545 1.383 -3.635 1.00 0.00 N ATOM 140 CA TYR A 661 2.582 0.153 -4.403 1.00 0.00 C ATOM 141 C TYR A 661 1.209 -0.152 -4.961 1.00 0.00 C ATOM 142 O TYR A 661 1.009 -0.182 -6.174 1.00 0.00 O ATOM 143 CB TYR A 661 3.078 -0.997 -3.529 1.00 0.00 C ATOM 144 CG TYR A 661 4.572 -0.973 -3.364 1.00 0.00 C ATOM 145 CD1 TYR A 661 5.380 -0.814 -4.472 1.00 0.00 C ATOM 146 CD2 TYR A 661 5.173 -1.083 -2.116 1.00 0.00 C ATOM 147 CE1 TYR A 661 6.745 -0.767 -4.361 1.00 0.00 C ATOM 148 CE2 TYR A 661 6.549 -1.030 -1.985 1.00 0.00 C ATOM 149 CZ TYR A 661 7.334 -0.873 -3.115 1.00 0.00 C ATOM 150 OH TYR A 661 8.705 -0.807 -2.997 1.00 0.00 O ATOM 0 H TYR A 661 2.612 1.253 -2.626 1.00 0.00 H new ATOM 0 HA TYR A 661 3.274 0.274 -5.237 1.00 0.00 H new ATOM 0 HB2 TYR A 661 2.604 -0.939 -2.549 1.00 0.00 H new ATOM 0 HB3 TYR A 661 2.777 -1.946 -3.973 1.00 0.00 H new ATOM 0 HD1 TYR A 661 4.926 -0.725 -5.448 1.00 0.00 H new ATOM 0 HD2 TYR A 661 4.558 -1.211 -1.237 1.00 0.00 H new ATOM 0 HE1 TYR A 661 7.357 -0.648 -5.243 1.00 0.00 H new ATOM 0 HE2 TYR A 661 7.007 -1.110 -1.010 1.00 0.00 H new ATOM 0 HH TYR A 661 8.957 -0.897 -2.054 1.00 0.00 H new ATOM 160 N TYR A 662 0.258 -0.343 -4.066 1.00 0.00 N ATOM 161 CA TYR A 662 -1.111 -0.616 -4.460 1.00 0.00 C ATOM 162 C TYR A 662 -1.667 0.546 -5.268 1.00 0.00 C ATOM 163 O TYR A 662 -2.664 0.404 -5.973 1.00 0.00 O ATOM 164 CB TYR A 662 -1.958 -0.877 -3.221 1.00 0.00 C ATOM 165 CG TYR A 662 -1.272 -1.793 -2.245 1.00 0.00 C ATOM 166 CD1 TYR A 662 -1.248 -3.165 -2.440 1.00 0.00 C ATOM 167 CD2 TYR A 662 -0.625 -1.273 -1.142 1.00 0.00 C ATOM 168 CE1 TYR A 662 -0.595 -3.995 -1.552 1.00 0.00 C ATOM 169 CE2 TYR A 662 0.027 -2.086 -0.247 1.00 0.00 C ATOM 170 CZ TYR A 662 0.043 -3.452 -0.453 1.00 0.00 C ATOM 171 OH TYR A 662 0.697 -4.272 0.436 1.00 0.00 O ATOM 0 H TYR A 662 0.409 -0.314 -3.058 1.00 0.00 H new ATOM 0 HA TYR A 662 -1.136 -1.505 -5.090 1.00 0.00 H new ATOM 0 HB2 TYR A 662 -2.183 0.070 -2.731 1.00 0.00 H new ATOM 0 HB3 TYR A 662 -2.910 -1.315 -3.520 1.00 0.00 H new ATOM 0 HD1 TYR A 662 -1.747 -3.590 -3.298 1.00 0.00 H new ATOM 0 HD2 TYR A 662 -0.632 -0.205 -0.979 1.00 0.00 H new ATOM 0 HE1 TYR A 662 -0.583 -5.063 -1.715 1.00 0.00 H new ATOM 0 HE2 TYR A 662 0.524 -1.660 0.612 1.00 0.00 H new ATOM 0 HH TYR A 662 1.093 -3.730 1.151 1.00 0.00 H new ATOM 181 N ARG A 663 -1.000 1.697 -5.179 1.00 0.00 N ATOM 182 CA ARG A 663 -1.421 2.869 -5.923 1.00 0.00 C ATOM 183 C ARG A 663 -1.153 2.679 -7.409 1.00 0.00 C ATOM 184 O ARG A 663 -1.644 3.445 -8.239 1.00 0.00 O ATOM 185 CB ARG A 663 -0.699 4.131 -5.425 1.00 0.00 C ATOM 186 CG ARG A 663 -1.362 4.844 -4.245 1.00 0.00 C ATOM 187 CD ARG A 663 -2.847 4.543 -4.141 1.00 0.00 C ATOM 188 NE ARG A 663 -3.467 5.225 -3.007 1.00 0.00 N ATOM 189 CZ ARG A 663 -3.828 6.507 -3.020 1.00 0.00 C ATOM 190 NH1 ARG A 663 -3.631 7.248 -4.104 1.00 0.00 N ATOM 191 NH2 ARG A 663 -4.386 7.049 -1.946 1.00 0.00 N ATOM 0 H ARG A 663 -0.171 1.836 -4.601 1.00 0.00 H new ATOM 0 HA ARG A 663 -2.492 2.997 -5.763 1.00 0.00 H new ATOM 0 HB2 ARG A 663 0.317 3.859 -5.139 1.00 0.00 H new ATOM 0 HB3 ARG A 663 -0.619 4.834 -6.254 1.00 0.00 H new ATOM 0 HG2 ARG A 663 -0.869 4.544 -3.320 1.00 0.00 H new ATOM 0 HG3 ARG A 663 -1.219 5.920 -4.348 1.00 0.00 H new ATOM 0 HD2 ARG A 663 -3.344 4.847 -5.062 1.00 0.00 H new ATOM 0 HD3 ARG A 663 -2.992 3.467 -4.041 1.00 0.00 H new ATOM 0 HE ARG A 663 -3.633 4.688 -2.156 1.00 0.00 H new ATOM 0 HH11 ARG A 663 -3.201 6.836 -4.932 1.00 0.00 H new ATOM 0 HH12 ARG A 663 -3.909 8.229 -4.108 1.00 0.00 H new ATOM 0 HH21 ARG A 663 -4.539 6.484 -1.110 1.00 0.00 H new ATOM 0 HH22 ARG A 663 -4.663 8.031 -1.955 1.00 0.00 H new ATOM 205 N SER A 664 -0.375 1.657 -7.743 1.00 0.00 N ATOM 206 CA SER A 664 -0.057 1.378 -9.131 1.00 0.00 C ATOM 207 C SER A 664 0.351 -0.076 -9.339 1.00 0.00 C ATOM 208 O SER A 664 0.934 -0.428 -10.365 1.00 0.00 O ATOM 209 CB SER A 664 1.021 2.332 -9.616 1.00 0.00 C ATOM 210 OG SER A 664 1.636 1.861 -10.804 1.00 0.00 O ATOM 0 H SER A 664 0.044 1.012 -7.073 1.00 0.00 H new ATOM 0 HA SER A 664 -0.957 1.536 -9.725 1.00 0.00 H new ATOM 0 HB2 SER A 664 0.585 3.315 -9.796 1.00 0.00 H new ATOM 0 HB3 SER A 664 1.775 2.456 -8.839 1.00 0.00 H new ATOM 0 HG SER A 664 1.134 1.094 -11.150 1.00 0.00 H new ATOM 216 N VAL A 665 0.002 -0.927 -8.379 1.00 0.00 N ATOM 217 CA VAL A 665 0.293 -2.347 -8.480 1.00 0.00 C ATOM 218 C VAL A 665 -0.995 -3.108 -8.791 1.00 0.00 C ATOM 219 O VAL A 665 -0.961 -4.268 -9.202 1.00 0.00 O ATOM 220 CB VAL A 665 0.956 -2.907 -7.193 1.00 0.00 C ATOM 221 CG1 VAL A 665 -0.079 -3.402 -6.185 1.00 0.00 C ATOM 222 CG2 VAL A 665 1.932 -4.019 -7.544 1.00 0.00 C ATOM 0 H VAL A 665 -0.483 -0.655 -7.524 1.00 0.00 H new ATOM 0 HA VAL A 665 1.010 -2.485 -9.289 1.00 0.00 H new ATOM 0 HB VAL A 665 1.501 -2.089 -6.722 1.00 0.00 H new ATOM 0 HG11 VAL A 665 0.429 -3.785 -5.300 1.00 0.00 H new ATOM 0 HG12 VAL A 665 -0.732 -2.577 -5.900 1.00 0.00 H new ATOM 0 HG13 VAL A 665 -0.674 -4.197 -6.635 1.00 0.00 H new ATOM 0 HG21 VAL A 665 2.390 -4.403 -6.632 1.00 0.00 H new ATOM 0 HG22 VAL A 665 1.399 -4.825 -8.049 1.00 0.00 H new ATOM 0 HG23 VAL A 665 2.708 -3.628 -8.203 1.00 0.00 H new ATOM 232 N GLY A 666 -2.134 -2.434 -8.595 1.00 0.00 N ATOM 233 CA GLY A 666 -3.416 -3.055 -8.867 1.00 0.00 C ATOM 234 C GLY A 666 -4.286 -3.148 -7.633 1.00 0.00 C ATOM 235 O GLY A 666 -4.960 -4.155 -7.416 1.00 0.00 O ATOM 0 H GLY A 666 -2.186 -1.474 -8.254 1.00 0.00 H new ATOM 0 HA2 GLY A 666 -3.938 -2.483 -9.634 1.00 0.00 H new ATOM 0 HA3 GLY A 666 -3.254 -4.055 -9.270 1.00 0.00 H new ATOM 239 N LYS A 667 -4.271 -2.098 -6.819 1.00 0.00 N ATOM 240 CA LYS A 667 -5.066 -2.077 -5.597 1.00 0.00 C ATOM 241 C LYS A 667 -5.170 -0.666 -5.023 1.00 0.00 C ATOM 242 O LYS A 667 -5.111 -0.486 -3.810 1.00 0.00 O ATOM 243 CB LYS A 667 -4.449 -3.013 -4.554 1.00 0.00 C ATOM 244 CG LYS A 667 -4.892 -4.461 -4.690 1.00 0.00 C ATOM 245 CD LYS A 667 -3.781 -5.337 -5.247 1.00 0.00 C ATOM 246 CE LYS A 667 -4.318 -6.665 -5.755 1.00 0.00 C ATOM 247 NZ LYS A 667 -4.432 -6.688 -7.239 1.00 0.00 N ATOM 0 H LYS A 667 -3.720 -1.255 -6.982 1.00 0.00 H new ATOM 0 HA LYS A 667 -6.071 -2.418 -5.847 1.00 0.00 H new ATOM 0 HB2 LYS A 667 -3.363 -2.966 -4.635 1.00 0.00 H new ATOM 0 HB3 LYS A 667 -4.710 -2.655 -3.558 1.00 0.00 H new ATOM 0 HG2 LYS A 667 -5.201 -4.840 -3.716 1.00 0.00 H new ATOM 0 HG3 LYS A 667 -5.762 -4.516 -5.344 1.00 0.00 H new ATOM 0 HD2 LYS A 667 -3.276 -4.813 -6.059 1.00 0.00 H new ATOM 0 HD3 LYS A 667 -3.036 -5.517 -4.472 1.00 0.00 H new ATOM 0 HE2 LYS A 667 -3.660 -7.471 -5.429 1.00 0.00 H new ATOM 0 HE3 LYS A 667 -5.296 -6.854 -5.313 1.00 0.00 H new ATOM 0 HZ1 LYS A 667 -5.334 -7.129 -7.511 1.00 0.00 H new ATOM 0 HZ2 LYS A 667 -4.398 -5.715 -7.605 1.00 0.00 H new ATOM 0 HZ3 LYS A 667 -3.644 -7.236 -7.639 1.00 0.00 H new ATOM 261 N ILE A 668 -5.335 0.331 -5.891 1.00 0.00 N ATOM 262 CA ILE A 668 -5.456 1.721 -5.443 1.00 0.00 C ATOM 263 C ILE A 668 -6.547 1.848 -4.397 1.00 0.00 C ATOM 264 O ILE A 668 -6.318 2.337 -3.292 1.00 0.00 O ATOM 265 CB ILE A 668 -5.773 2.675 -6.613 1.00 0.00 C ATOM 266 CG1 ILE A 668 -4.505 2.949 -7.407 1.00 0.00 C ATOM 267 CG2 ILE A 668 -6.379 3.986 -6.109 1.00 0.00 C ATOM 268 CD1 ILE A 668 -4.095 1.802 -8.303 1.00 0.00 C ATOM 0 H ILE A 668 -5.388 0.206 -6.902 1.00 0.00 H new ATOM 0 HA ILE A 668 -4.494 2.002 -5.015 1.00 0.00 H new ATOM 0 HB ILE A 668 -6.508 2.196 -7.260 1.00 0.00 H new ATOM 0 HG12 ILE A 668 -4.653 3.841 -8.016 1.00 0.00 H new ATOM 0 HG13 ILE A 668 -3.692 3.167 -6.714 1.00 0.00 H new ATOM 0 HG21 ILE A 668 -6.592 4.638 -6.956 1.00 0.00 H new ATOM 0 HG22 ILE A 668 -7.304 3.776 -5.571 1.00 0.00 H new ATOM 0 HG23 ILE A 668 -5.674 4.479 -5.440 1.00 0.00 H new ATOM 0 HD11 ILE A 668 -3.183 2.067 -8.839 1.00 0.00 H new ATOM 0 HD12 ILE A 668 -3.915 0.914 -7.698 1.00 0.00 H new ATOM 0 HD13 ILE A 668 -4.891 1.598 -9.019 1.00 0.00 H new ATOM 280 N GLU A 669 -7.734 1.396 -4.762 1.00 0.00 N ATOM 281 CA GLU A 669 -8.879 1.438 -3.874 1.00 0.00 C ATOM 282 C GLU A 669 -8.501 0.907 -2.500 1.00 0.00 C ATOM 283 O GLU A 669 -8.630 1.608 -1.497 1.00 0.00 O ATOM 284 CB GLU A 669 -10.007 0.620 -4.491 1.00 0.00 C ATOM 285 CG GLU A 669 -11.387 1.227 -4.291 1.00 0.00 C ATOM 286 CD GLU A 669 -11.740 2.235 -5.367 1.00 0.00 C ATOM 287 OE1 GLU A 669 -11.352 2.018 -6.535 1.00 0.00 O ATOM 288 OE2 GLU A 669 -12.406 3.241 -5.043 1.00 0.00 O ATOM 0 H GLU A 669 -7.929 0.992 -5.678 1.00 0.00 H new ATOM 0 HA GLU A 669 -9.214 2.467 -3.746 1.00 0.00 H new ATOM 0 HB2 GLU A 669 -9.821 0.509 -5.559 1.00 0.00 H new ATOM 0 HB3 GLU A 669 -9.995 -0.381 -4.060 1.00 0.00 H new ATOM 0 HG2 GLU A 669 -12.132 0.432 -4.284 1.00 0.00 H new ATOM 0 HG3 GLU A 669 -11.429 1.712 -3.316 1.00 0.00 H new ATOM 295 N GLU A 670 -7.991 -0.315 -2.465 1.00 0.00 N ATOM 296 CA GLU A 670 -7.547 -0.900 -1.212 1.00 0.00 C ATOM 297 C GLU A 670 -6.331 -0.140 -0.715 1.00 0.00 C ATOM 298 O GLU A 670 -6.040 -0.133 0.480 1.00 0.00 O ATOM 299 CB GLU A 670 -7.217 -2.384 -1.392 1.00 0.00 C ATOM 300 CG GLU A 670 -8.401 -3.304 -1.147 1.00 0.00 C ATOM 301 CD GLU A 670 -8.448 -3.830 0.274 1.00 0.00 C ATOM 302 OE1 GLU A 670 -8.513 -3.006 1.210 1.00 0.00 O ATOM 303 OE2 GLU A 670 -8.419 -5.067 0.451 1.00 0.00 O ATOM 0 H GLU A 670 -7.876 -0.915 -3.282 1.00 0.00 H new ATOM 0 HA GLU A 670 -8.348 -0.826 -0.477 1.00 0.00 H new ATOM 0 HB2 GLU A 670 -6.846 -2.545 -2.404 1.00 0.00 H new ATOM 0 HB3 GLU A 670 -6.411 -2.654 -0.710 1.00 0.00 H new ATOM 0 HG2 GLU A 670 -9.324 -2.766 -1.362 1.00 0.00 H new ATOM 0 HG3 GLU A 670 -8.353 -4.144 -1.840 1.00 0.00 H new ATOM 310 N ALA A 671 -5.628 0.529 -1.635 1.00 0.00 N ATOM 311 CA ALA A 671 -4.472 1.306 -1.253 1.00 0.00 C ATOM 312 C ALA A 671 -4.897 2.452 -0.351 1.00 0.00 C ATOM 313 O ALA A 671 -4.112 2.952 0.453 1.00 0.00 O ATOM 314 CB ALA A 671 -3.717 1.818 -2.455 1.00 0.00 C ATOM 0 H ALA A 671 -5.844 0.541 -2.632 1.00 0.00 H new ATOM 0 HA ALA A 671 -3.792 0.654 -0.705 1.00 0.00 H new ATOM 0 HB1 ALA A 671 -2.855 2.397 -2.124 1.00 0.00 H new ATOM 0 HB2 ALA A 671 -3.378 0.975 -3.058 1.00 0.00 H new ATOM 0 HB3 ALA A 671 -4.372 2.452 -3.053 1.00 0.00 H new ATOM 320 N GLU A 672 -6.164 2.841 -0.448 1.00 0.00 N ATOM 321 CA GLU A 672 -6.671 3.883 0.420 1.00 0.00 C ATOM 322 C GLU A 672 -6.743 3.330 1.840 1.00 0.00 C ATOM 323 O GLU A 672 -6.855 4.080 2.811 1.00 0.00 O ATOM 324 CB GLU A 672 -8.040 4.367 -0.059 1.00 0.00 C ATOM 325 CG GLU A 672 -8.073 4.737 -1.538 1.00 0.00 C ATOM 326 CD GLU A 672 -9.466 4.647 -2.131 1.00 0.00 C ATOM 327 OE1 GLU A 672 -10.441 4.584 -1.352 1.00 0.00 O ATOM 328 OE2 GLU A 672 -9.582 4.638 -3.374 1.00 0.00 O ATOM 0 H GLU A 672 -6.842 2.457 -1.106 1.00 0.00 H new ATOM 0 HA GLU A 672 -6.004 4.745 0.400 1.00 0.00 H new ATOM 0 HB2 GLU A 672 -8.778 3.587 0.128 1.00 0.00 H new ATOM 0 HB3 GLU A 672 -8.336 5.234 0.531 1.00 0.00 H new ATOM 0 HG2 GLU A 672 -7.694 5.751 -1.664 1.00 0.00 H new ATOM 0 HG3 GLU A 672 -7.404 4.076 -2.089 1.00 0.00 H new ATOM 335 N ALA A 673 -6.637 2.000 1.947 1.00 0.00 N ATOM 336 CA ALA A 673 -6.643 1.324 3.231 1.00 0.00 C ATOM 337 C ALA A 673 -5.275 1.473 3.888 1.00 0.00 C ATOM 338 O ALA A 673 -5.167 1.742 5.085 1.00 0.00 O ATOM 339 CB ALA A 673 -6.993 -0.147 3.054 1.00 0.00 C ATOM 0 H ALA A 673 -6.546 1.374 1.147 1.00 0.00 H new ATOM 0 HA ALA A 673 -7.399 1.777 3.873 1.00 0.00 H new ATOM 0 HB1 ALA A 673 -6.993 -0.640 4.026 1.00 0.00 H new ATOM 0 HB2 ALA A 673 -7.981 -0.234 2.602 1.00 0.00 H new ATOM 0 HB3 ALA A 673 -6.255 -0.621 2.407 1.00 0.00 H new ATOM 345 N ILE A 674 -4.232 1.316 3.071 1.00 0.00 N ATOM 346 CA ILE A 674 -2.844 1.452 3.534 1.00 0.00 C ATOM 347 C ILE A 674 -2.671 2.762 4.277 1.00 0.00 C ATOM 348 O ILE A 674 -2.215 2.794 5.414 1.00 0.00 O ATOM 349 CB ILE A 674 -1.808 1.444 2.375 1.00 0.00 C ATOM 350 CG1 ILE A 674 -2.423 0.935 1.070 1.00 0.00 C ATOM 351 CG2 ILE A 674 -0.568 0.645 2.749 1.00 0.00 C ATOM 352 CD1 ILE A 674 -2.540 -0.562 0.945 1.00 0.00 C ATOM 0 H ILE A 674 -4.320 1.093 2.080 1.00 0.00 H new ATOM 0 HA ILE A 674 -2.660 0.590 4.175 1.00 0.00 H new ATOM 0 HB ILE A 674 -1.501 2.476 2.208 1.00 0.00 H new ATOM 0 HG12 ILE A 674 -3.417 1.369 0.964 1.00 0.00 H new ATOM 0 HG13 ILE A 674 -1.824 1.305 0.238 1.00 0.00 H new ATOM 0 HG21 ILE A 674 0.138 0.658 1.918 1.00 0.00 H new ATOM 0 HG22 ILE A 674 -0.101 1.088 3.629 1.00 0.00 H new ATOM 0 HG23 ILE A 674 -0.851 -0.384 2.968 1.00 0.00 H new ATOM 0 HD11 ILE A 674 -2.988 -0.813 -0.016 1.00 0.00 H new ATOM 0 HD12 ILE A 674 -1.549 -1.011 1.012 1.00 0.00 H new ATOM 0 HD13 ILE A 674 -3.168 -0.946 1.749 1.00 0.00 H new ATOM 364 N GLU A 675 -3.041 3.853 3.616 1.00 0.00 N ATOM 365 CA GLU A 675 -2.922 5.173 4.210 1.00 0.00 C ATOM 366 C GLU A 675 -3.524 5.198 5.614 1.00 0.00 C ATOM 367 O GLU A 675 -3.151 6.026 6.443 1.00 0.00 O ATOM 368 CB GLU A 675 -3.580 6.213 3.305 1.00 0.00 C ATOM 369 CG GLU A 675 -2.591 7.174 2.670 1.00 0.00 C ATOM 370 CD GLU A 675 -3.272 8.316 1.941 1.00 0.00 C ATOM 371 OE1 GLU A 675 -4.221 8.899 2.505 1.00 0.00 O ATOM 372 OE2 GLU A 675 -2.855 8.628 0.806 1.00 0.00 O ATOM 0 H GLU A 675 -3.425 3.847 2.671 1.00 0.00 H new ATOM 0 HA GLU A 675 -1.865 5.420 4.306 1.00 0.00 H new ATOM 0 HB2 GLU A 675 -4.133 5.701 2.518 1.00 0.00 H new ATOM 0 HB3 GLU A 675 -4.306 6.782 3.886 1.00 0.00 H new ATOM 0 HG2 GLU A 675 -1.937 7.580 3.442 1.00 0.00 H new ATOM 0 HG3 GLU A 675 -1.958 6.628 1.971 1.00 0.00 H new ATOM 379 N LYS A 676 -4.447 4.277 5.881 1.00 0.00 N ATOM 380 CA LYS A 676 -5.074 4.194 7.194 1.00 0.00 C ATOM 381 C LYS A 676 -4.118 3.589 8.219 1.00 0.00 C ATOM 382 O LYS A 676 -4.187 3.913 9.405 1.00 0.00 O ATOM 383 CB LYS A 676 -6.361 3.370 7.123 1.00 0.00 C ATOM 384 CG LYS A 676 -7.437 3.835 8.090 1.00 0.00 C ATOM 385 CD LYS A 676 -7.307 3.149 9.440 1.00 0.00 C ATOM 386 CE LYS A 676 -8.648 3.060 10.151 1.00 0.00 C ATOM 387 NZ LYS A 676 -8.503 3.174 11.628 1.00 0.00 N ATOM 0 H LYS A 676 -4.774 3.583 5.209 1.00 0.00 H new ATOM 0 HA LYS A 676 -5.322 5.207 7.512 1.00 0.00 H new ATOM 0 HB2 LYS A 676 -6.754 3.413 6.107 1.00 0.00 H new ATOM 0 HB3 LYS A 676 -6.126 2.326 7.330 1.00 0.00 H new ATOM 0 HG2 LYS A 676 -7.368 4.915 8.221 1.00 0.00 H new ATOM 0 HG3 LYS A 676 -8.421 3.628 7.669 1.00 0.00 H new ATOM 0 HD2 LYS A 676 -6.900 2.147 9.303 1.00 0.00 H new ATOM 0 HD3 LYS A 676 -6.600 3.698 10.062 1.00 0.00 H new ATOM 0 HE2 LYS A 676 -9.304 3.852 9.789 1.00 0.00 H new ATOM 0 HE3 LYS A 676 -9.127 2.112 9.906 1.00 0.00 H new ATOM 0 HZ1 LYS A 676 -9.440 3.108 12.075 1.00 0.00 H new ATOM 0 HZ2 LYS A 676 -7.898 2.404 11.978 1.00 0.00 H new ATOM 0 HZ3 LYS A 676 -8.070 4.089 11.865 1.00 0.00 H new ATOM 401 N THR A 677 -3.212 2.723 7.763 1.00 0.00 N ATOM 402 CA THR A 677 -2.244 2.108 8.667 1.00 0.00 C ATOM 403 C THR A 677 -1.318 3.176 9.235 1.00 0.00 C ATOM 404 O THR A 677 -0.784 3.028 10.332 1.00 0.00 O ATOM 405 CB THR A 677 -1.427 1.009 7.970 1.00 0.00 C ATOM 406 OG1 THR A 677 -1.853 0.826 6.632 1.00 0.00 O ATOM 407 CG2 THR A 677 -1.527 -0.330 8.665 1.00 0.00 C ATOM 0 H THR A 677 -3.129 2.436 6.788 1.00 0.00 H new ATOM 0 HA THR A 677 -2.797 1.636 9.479 1.00 0.00 H new ATOM 0 HB THR A 677 -0.394 1.354 8.006 1.00 0.00 H new ATOM 0 HG1 THR A 677 -1.720 1.657 6.130 1.00 0.00 H new ATOM 0 HG21 THR A 677 -0.929 -1.065 8.126 1.00 0.00 H new ATOM 0 HG22 THR A 677 -1.156 -0.239 9.686 1.00 0.00 H new ATOM 0 HG23 THR A 677 -2.568 -0.653 8.685 1.00 0.00 H new ATOM 415 N LEU A 678 -1.147 4.264 8.485 1.00 0.00 N ATOM 416 CA LEU A 678 -0.304 5.368 8.923 1.00 0.00 C ATOM 417 C LEU A 678 -0.721 5.817 10.314 1.00 0.00 C ATOM 418 O LEU A 678 0.112 6.193 11.138 1.00 0.00 O ATOM 419 CB LEU A 678 -0.401 6.537 7.941 1.00 0.00 C ATOM 420 CG LEU A 678 0.911 6.922 7.259 1.00 0.00 C ATOM 421 CD1 LEU A 678 1.015 6.256 5.895 1.00 0.00 C ATOM 422 CD2 LEU A 678 1.018 8.434 7.129 1.00 0.00 C ATOM 0 H LEU A 678 -1.582 4.401 7.573 1.00 0.00 H new ATOM 0 HA LEU A 678 0.731 5.027 8.954 1.00 0.00 H new ATOM 0 HB2 LEU A 678 -1.132 6.286 7.172 1.00 0.00 H new ATOM 0 HB3 LEU A 678 -0.785 7.407 8.473 1.00 0.00 H new ATOM 0 HG LEU A 678 1.739 6.572 7.875 1.00 0.00 H new ATOM 0 HD11 LEU A 678 1.955 6.540 5.422 1.00 0.00 H new ATOM 0 HD12 LEU A 678 0.982 5.173 6.015 1.00 0.00 H new ATOM 0 HD13 LEU A 678 0.182 6.577 5.269 1.00 0.00 H new ATOM 0 HD21 LEU A 678 1.958 8.692 6.641 1.00 0.00 H new ATOM 0 HD22 LEU A 678 0.186 8.808 6.533 1.00 0.00 H new ATOM 0 HD23 LEU A 678 0.987 8.887 8.120 1.00 0.00 H new ATOM 434 N LYS A 679 -2.024 5.755 10.572 1.00 0.00 N ATOM 435 CA LYS A 679 -2.561 6.135 11.869 1.00 0.00 C ATOM 436 C LYS A 679 -1.918 5.307 12.981 1.00 0.00 C ATOM 437 O LYS A 679 -1.920 5.705 14.146 1.00 0.00 O ATOM 438 CB LYS A 679 -4.078 5.946 11.882 1.00 0.00 C ATOM 439 CG LYS A 679 -4.729 6.320 13.204 1.00 0.00 C ATOM 440 CD LYS A 679 -6.111 6.919 12.995 1.00 0.00 C ATOM 441 CE LYS A 679 -6.624 7.588 14.259 1.00 0.00 C ATOM 442 NZ LYS A 679 -7.639 8.636 13.959 1.00 0.00 N ATOM 0 H LYS A 679 -2.725 5.445 9.899 1.00 0.00 H new ATOM 0 HA LYS A 679 -2.332 7.186 12.046 1.00 0.00 H new ATOM 0 HB2 LYS A 679 -4.517 6.549 11.087 1.00 0.00 H new ATOM 0 HB3 LYS A 679 -4.308 4.905 11.656 1.00 0.00 H new ATOM 0 HG2 LYS A 679 -4.807 5.435 13.836 1.00 0.00 H new ATOM 0 HG3 LYS A 679 -4.098 7.034 13.732 1.00 0.00 H new ATOM 0 HD2 LYS A 679 -6.074 7.648 12.185 1.00 0.00 H new ATOM 0 HD3 LYS A 679 -6.805 6.137 12.688 1.00 0.00 H new ATOM 0 HE2 LYS A 679 -7.061 6.836 14.916 1.00 0.00 H new ATOM 0 HE3 LYS A 679 -5.789 8.035 14.798 1.00 0.00 H new ATOM 0 HZ1 LYS A 679 -7.964 9.069 14.847 1.00 0.00 H new ATOM 0 HZ2 LYS A 679 -7.215 9.367 13.353 1.00 0.00 H new ATOM 0 HZ3 LYS A 679 -8.448 8.205 13.467 1.00 0.00 H new