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 Single : A 654 TYR OH : rot 180:sc= 0 USER MOD Single : A 655 SER OG : rot -43:sc= -3.17 USER MOD Single : A 657 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 661 TYR OH : rot 180:sc= -0.287 USER MOD Single : A 662 TYR OH : rot 180:sc= -0.201 USER MOD Single : A 664 SER OG : rot 180:sc= 0 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 677 THR OG1 : rot 76:sc= -1.69 USER MOD Single : A 679 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 31 N TYR A 654 9.709 -2.235 1.458 1.00 0.00 N ATOM 32 CA TYR A 654 8.819 -3.159 2.156 1.00 0.00 C ATOM 33 C TYR A 654 7.397 -2.636 2.160 1.00 0.00 C ATOM 34 O TYR A 654 6.464 -3.340 1.770 1.00 0.00 O ATOM 35 CB TYR A 654 9.290 -3.378 3.594 1.00 0.00 C ATOM 36 CG TYR A 654 9.783 -2.111 4.253 1.00 0.00 C ATOM 37 CD1 TYR A 654 11.013 -1.576 3.909 1.00 0.00 C ATOM 38 CD2 TYR A 654 9.020 -1.446 5.205 1.00 0.00 C ATOM 39 CE1 TYR A 654 11.475 -0.412 4.493 1.00 0.00 C ATOM 40 CE2 TYR A 654 9.471 -0.285 5.793 1.00 0.00 C ATOM 41 CZ TYR A 654 10.698 0.231 5.436 1.00 0.00 C ATOM 42 OH TYR A 654 11.152 1.391 6.022 1.00 0.00 O ATOM 0 HA TYR A 654 8.843 -4.111 1.625 1.00 0.00 H new ATOM 0 HB2 TYR A 654 8.469 -3.790 4.181 1.00 0.00 H new ATOM 0 HB3 TYR A 654 10.089 -4.119 3.600 1.00 0.00 H new ATOM 0 HD1 TYR A 654 11.622 -2.077 3.171 1.00 0.00 H new ATOM 0 HD2 TYR A 654 8.058 -1.846 5.488 1.00 0.00 H new ATOM 0 HE1 TYR A 654 12.437 -0.008 4.214 1.00 0.00 H new ATOM 0 HE2 TYR A 654 8.865 0.219 6.531 1.00 0.00 H new ATOM 0 HH TYR A 654 10.485 1.717 6.662 1.00 0.00 H new ATOM 52 N SER A 655 7.236 -1.394 2.584 1.00 0.00 N ATOM 53 CA SER A 655 5.921 -0.777 2.615 1.00 0.00 C ATOM 54 C SER A 655 5.580 -0.189 1.256 1.00 0.00 C ATOM 55 O SER A 655 4.714 0.675 1.130 1.00 0.00 O ATOM 56 CB SER A 655 5.849 0.299 3.695 1.00 0.00 C ATOM 57 OG SER A 655 7.017 0.292 4.497 1.00 0.00 O ATOM 0 H SER A 655 7.995 -0.796 2.910 1.00 0.00 H new ATOM 0 HA SER A 655 5.189 -1.548 2.855 1.00 0.00 H new ATOM 0 HB2 SER A 655 5.728 1.278 3.231 1.00 0.00 H new ATOM 0 HB3 SER A 655 4.972 0.133 4.321 1.00 0.00 H new ATOM 0 HG SER A 655 7.261 -0.633 4.711 1.00 0.00 H new ATOM 63 N ALA A 656 6.260 -0.691 0.240 1.00 0.00 N ATOM 64 CA ALA A 656 6.038 -0.265 -1.121 1.00 0.00 C ATOM 65 C ALA A 656 5.441 -1.406 -1.908 1.00 0.00 C ATOM 66 O ALA A 656 4.602 -1.202 -2.785 1.00 0.00 O ATOM 67 CB ALA A 656 7.338 0.174 -1.770 1.00 0.00 C ATOM 0 H ALA A 656 6.981 -1.406 0.341 1.00 0.00 H new ATOM 0 HA ALA A 656 5.354 0.583 -1.114 1.00 0.00 H new ATOM 0 HB1 ALA A 656 7.144 0.490 -2.795 1.00 0.00 H new ATOM 0 HB2 ALA A 656 7.763 1.006 -1.208 1.00 0.00 H new ATOM 0 HB3 ALA A 656 8.042 -0.658 -1.774 1.00 0.00 H new ATOM 73 N GLN A 657 5.886 -2.617 -1.591 1.00 0.00 N ATOM 74 CA GLN A 657 5.392 -3.785 -2.285 1.00 0.00 C ATOM 75 C GLN A 657 3.927 -4.027 -1.955 1.00 0.00 C ATOM 76 O GLN A 657 3.155 -4.459 -2.811 1.00 0.00 O ATOM 77 CB GLN A 657 6.232 -5.017 -1.938 1.00 0.00 C ATOM 78 CG GLN A 657 6.719 -5.784 -3.156 1.00 0.00 C ATOM 79 CD GLN A 657 7.580 -6.976 -2.788 1.00 0.00 C ATOM 80 OE1 GLN A 657 8.762 -7.033 -3.128 1.00 0.00 O ATOM 81 NE2 GLN A 657 6.989 -7.939 -2.088 1.00 0.00 N ATOM 0 H GLN A 657 6.579 -2.807 -0.867 1.00 0.00 H new ATOM 0 HA GLN A 657 5.476 -3.604 -3.357 1.00 0.00 H new ATOM 0 HB2 GLN A 657 7.093 -4.705 -1.348 1.00 0.00 H new ATOM 0 HB3 GLN A 657 5.641 -5.685 -1.311 1.00 0.00 H new ATOM 0 HG2 GLN A 657 5.860 -6.125 -3.733 1.00 0.00 H new ATOM 0 HG3 GLN A 657 7.289 -5.113 -3.799 1.00 0.00 H new ATOM 0 HE21 GLN A 657 6.007 -7.851 -1.827 1.00 0.00 H new ATOM 0 HE22 GLN A 657 7.518 -8.766 -1.811 1.00 0.00 H new ATOM 90 N TRP A 658 3.536 -3.727 -0.720 1.00 0.00 N ATOM 91 CA TRP A 658 2.150 -3.901 -0.313 1.00 0.00 C ATOM 92 C TRP A 658 1.344 -2.690 -0.744 1.00 0.00 C ATOM 93 O TRP A 658 0.218 -2.814 -1.226 1.00 0.00 O ATOM 94 CB TRP A 658 2.042 -4.101 1.199 1.00 0.00 C ATOM 95 CG TRP A 658 2.278 -5.516 1.628 1.00 0.00 C ATOM 96 CD1 TRP A 658 1.380 -6.363 2.210 1.00 0.00 C ATOM 97 CD2 TRP A 658 3.500 -6.245 1.507 1.00 0.00 C ATOM 98 NE1 TRP A 658 1.973 -7.579 2.457 1.00 0.00 N ATOM 99 CE2 TRP A 658 3.275 -7.530 2.033 1.00 0.00 C ATOM 100 CE3 TRP A 658 4.762 -5.932 1.001 1.00 0.00 C ATOM 101 CZ2 TRP A 658 4.272 -8.504 2.068 1.00 0.00 C ATOM 102 CZ3 TRP A 658 5.751 -6.898 1.036 1.00 0.00 C ATOM 103 CH2 TRP A 658 5.501 -8.170 1.565 1.00 0.00 C ATOM 0 H TRP A 658 4.153 -3.366 0.008 1.00 0.00 H new ATOM 0 HA TRP A 658 1.752 -4.794 -0.795 1.00 0.00 H new ATOM 0 HB2 TRP A 658 2.763 -3.453 1.697 1.00 0.00 H new ATOM 0 HB3 TRP A 658 1.051 -3.789 1.530 1.00 0.00 H new ATOM 0 HD1 TRP A 658 0.355 -6.115 2.442 1.00 0.00 H new ATOM 0 HE1 TRP A 658 1.518 -8.385 2.886 1.00 0.00 H new ATOM 0 HE3 TRP A 658 4.963 -4.954 0.590 1.00 0.00 H new ATOM 0 HZ2 TRP A 658 4.082 -9.485 2.477 1.00 0.00 H new ATOM 0 HZ3 TRP A 658 6.732 -6.667 0.649 1.00 0.00 H new ATOM 0 HH2 TRP A 658 6.294 -8.903 1.577 1.00 0.00 H new ATOM 114 N ALA A 659 1.943 -1.517 -0.584 1.00 0.00 N ATOM 115 CA ALA A 659 1.296 -0.275 -0.968 1.00 0.00 C ATOM 116 C ALA A 659 1.213 -0.150 -2.488 1.00 0.00 C ATOM 117 O ALA A 659 0.493 0.701 -3.001 1.00 0.00 O ATOM 118 CB ALA A 659 2.029 0.917 -0.366 1.00 0.00 C ATOM 0 H ALA A 659 2.877 -1.402 -0.190 1.00 0.00 H new ATOM 0 HA ALA A 659 0.279 -0.286 -0.577 1.00 0.00 H new ATOM 0 HB1 ALA A 659 1.530 1.839 -0.664 1.00 0.00 H new ATOM 0 HB2 ALA A 659 2.023 0.837 0.721 1.00 0.00 H new ATOM 0 HB3 ALA A 659 3.059 0.929 -0.723 1.00 0.00 H new ATOM 124 N GLU A 660 1.939 -1.010 -3.208 1.00 0.00 N ATOM 125 CA GLU A 660 1.913 -0.983 -4.667 1.00 0.00 C ATOM 126 C GLU A 660 0.905 -1.993 -5.194 1.00 0.00 C ATOM 127 O GLU A 660 0.294 -1.788 -6.243 1.00 0.00 O ATOM 128 CB GLU A 660 3.301 -1.271 -5.240 1.00 0.00 C ATOM 129 CG GLU A 660 4.223 -0.062 -5.239 1.00 0.00 C ATOM 130 CD GLU A 660 4.238 0.660 -6.571 1.00 0.00 C ATOM 131 OE1 GLU A 660 4.585 0.024 -7.589 1.00 0.00 O ATOM 132 OE2 GLU A 660 3.902 1.864 -6.598 1.00 0.00 O ATOM 0 H GLU A 660 2.545 -1.725 -2.806 1.00 0.00 H new ATOM 0 HA GLU A 660 1.612 0.015 -4.986 1.00 0.00 H new ATOM 0 HB2 GLU A 660 3.764 -2.071 -4.663 1.00 0.00 H new ATOM 0 HB3 GLU A 660 3.195 -1.635 -6.262 1.00 0.00 H new ATOM 0 HG2 GLU A 660 3.908 0.630 -4.458 1.00 0.00 H new ATOM 0 HG3 GLU A 660 5.235 -0.382 -4.992 1.00 0.00 H new ATOM 139 N TYR A 661 0.727 -3.075 -4.451 1.00 0.00 N ATOM 140 CA TYR A 661 -0.219 -4.111 -4.830 1.00 0.00 C ATOM 141 C TYR A 661 -1.628 -3.693 -4.461 1.00 0.00 C ATOM 142 O TYR A 661 -2.593 -4.061 -5.127 1.00 0.00 O ATOM 143 CB TYR A 661 0.131 -5.429 -4.139 1.00 0.00 C ATOM 144 CG TYR A 661 1.494 -5.967 -4.511 1.00 0.00 C ATOM 145 CD1 TYR A 661 2.094 -5.618 -5.713 1.00 0.00 C ATOM 146 CD2 TYR A 661 2.175 -6.829 -3.662 1.00 0.00 C ATOM 147 CE1 TYR A 661 3.333 -6.113 -6.061 1.00 0.00 C ATOM 148 CE2 TYR A 661 3.415 -7.330 -4.003 1.00 0.00 C ATOM 149 CZ TYR A 661 3.990 -6.970 -5.204 1.00 0.00 C ATOM 150 OH TYR A 661 5.226 -7.467 -5.547 1.00 0.00 O ATOM 0 H TYR A 661 1.227 -3.258 -3.581 1.00 0.00 H new ATOM 0 HA TYR A 661 -0.163 -4.254 -5.909 1.00 0.00 H new ATOM 0 HB2 TYR A 661 0.089 -5.285 -3.059 1.00 0.00 H new ATOM 0 HB3 TYR A 661 -0.625 -6.173 -4.391 1.00 0.00 H new ATOM 0 HD1 TYR A 661 1.582 -4.947 -6.387 1.00 0.00 H new ATOM 0 HD2 TYR A 661 1.728 -7.112 -2.721 1.00 0.00 H new ATOM 0 HE1 TYR A 661 3.786 -5.831 -7.000 1.00 0.00 H new ATOM 0 HE2 TYR A 661 3.932 -8.001 -3.333 1.00 0.00 H new ATOM 0 HH TYR A 661 5.552 -8.055 -4.834 1.00 0.00 H new ATOM 160 N TYR A 662 -1.740 -2.914 -3.395 1.00 0.00 N ATOM 161 CA TYR A 662 -3.032 -2.440 -2.941 1.00 0.00 C ATOM 162 C TYR A 662 -3.650 -1.498 -3.966 1.00 0.00 C ATOM 163 O TYR A 662 -4.867 -1.468 -4.137 1.00 0.00 O ATOM 164 CB TYR A 662 -2.887 -1.736 -1.597 1.00 0.00 C ATOM 165 CG TYR A 662 -2.564 -2.667 -0.450 1.00 0.00 C ATOM 166 CD1 TYR A 662 -3.130 -3.933 -0.365 1.00 0.00 C ATOM 167 CD2 TYR A 662 -1.696 -2.270 0.553 1.00 0.00 C ATOM 168 CE1 TYR A 662 -2.834 -4.777 0.689 1.00 0.00 C ATOM 169 CE2 TYR A 662 -1.396 -3.105 1.612 1.00 0.00 C ATOM 170 CZ TYR A 662 -1.967 -4.357 1.675 1.00 0.00 C ATOM 171 OH TYR A 662 -1.671 -5.192 2.728 1.00 0.00 O ATOM 0 H TYR A 662 -0.951 -2.599 -2.831 1.00 0.00 H new ATOM 0 HA TYR A 662 -3.694 -3.298 -2.822 1.00 0.00 H new ATOM 0 HB2 TYR A 662 -2.101 -0.984 -1.674 1.00 0.00 H new ATOM 0 HB3 TYR A 662 -3.813 -1.207 -1.373 1.00 0.00 H new ATOM 0 HD1 TYR A 662 -3.812 -4.263 -1.135 1.00 0.00 H new ATOM 0 HD2 TYR A 662 -1.245 -1.290 0.507 1.00 0.00 H new ATOM 0 HE1 TYR A 662 -3.279 -5.760 0.740 1.00 0.00 H new ATOM 0 HE2 TYR A 662 -0.718 -2.778 2.386 1.00 0.00 H new ATOM 0 HH TYR A 662 -1.044 -4.745 3.334 1.00 0.00 H new ATOM 181 N ARG A 663 -2.804 -0.732 -4.650 1.00 0.00 N ATOM 182 CA ARG A 663 -3.283 0.208 -5.658 1.00 0.00 C ATOM 183 C ARG A 663 -3.854 -0.519 -6.871 1.00 0.00 C ATOM 184 O ARG A 663 -4.502 0.096 -7.719 1.00 0.00 O ATOM 185 CB ARG A 663 -2.155 1.142 -6.102 1.00 0.00 C ATOM 186 CG ARG A 663 -1.373 1.743 -4.948 1.00 0.00 C ATOM 187 CD ARG A 663 -2.211 2.737 -4.161 1.00 0.00 C ATOM 188 NE ARG A 663 -2.379 4.000 -4.876 1.00 0.00 N ATOM 189 CZ ARG A 663 -1.465 4.968 -4.898 1.00 0.00 C ATOM 190 NH1 ARG A 663 -0.316 4.822 -4.250 1.00 0.00 N ATOM 191 NH2 ARG A 663 -1.700 6.086 -5.572 1.00 0.00 N ATOM 0 H ARG A 663 -1.792 -0.743 -4.526 1.00 0.00 H new ATOM 0 HA ARG A 663 -4.080 0.797 -5.203 1.00 0.00 H new ATOM 0 HB2 ARG A 663 -1.470 0.590 -6.746 1.00 0.00 H new ATOM 0 HB3 ARG A 663 -2.577 1.948 -6.702 1.00 0.00 H new ATOM 0 HG2 ARG A 663 -1.033 0.948 -4.285 1.00 0.00 H new ATOM 0 HG3 ARG A 663 -0.482 2.241 -5.332 1.00 0.00 H new ATOM 0 HD2 ARG A 663 -3.190 2.304 -3.956 1.00 0.00 H new ATOM 0 HD3 ARG A 663 -1.738 2.926 -3.197 1.00 0.00 H new ATOM 0 HE ARG A 663 -3.248 4.149 -5.389 1.00 0.00 H new ATOM 0 HH11 ARG A 663 -0.129 3.964 -3.731 1.00 0.00 H new ATOM 0 HH12 ARG A 663 0.380 5.568 -4.271 1.00 0.00 H new ATOM 0 HH21 ARG A 663 -2.581 6.204 -6.073 1.00 0.00 H new ATOM 0 HH22 ARG A 663 -1.000 6.828 -5.589 1.00 0.00 H new ATOM 205 N SER A 664 -3.608 -1.824 -6.965 1.00 0.00 N ATOM 206 CA SER A 664 -4.104 -2.600 -8.095 1.00 0.00 C ATOM 207 C SER A 664 -4.954 -3.787 -7.651 1.00 0.00 C ATOM 208 O SER A 664 -5.758 -4.303 -8.426 1.00 0.00 O ATOM 209 CB SER A 664 -2.940 -3.085 -8.960 1.00 0.00 C ATOM 210 OG SER A 664 -2.628 -2.142 -9.971 1.00 0.00 O ATOM 0 H SER A 664 -3.074 -2.360 -6.280 1.00 0.00 H new ATOM 0 HA SER A 664 -4.743 -1.940 -8.682 1.00 0.00 H new ATOM 0 HB2 SER A 664 -2.064 -3.255 -8.334 1.00 0.00 H new ATOM 0 HB3 SER A 664 -3.196 -4.041 -9.417 1.00 0.00 H new ATOM 0 HG SER A 664 -1.880 -2.475 -10.509 1.00 0.00 H new ATOM 216 N VAL A 665 -4.785 -4.216 -6.406 1.00 0.00 N ATOM 217 CA VAL A 665 -5.554 -5.337 -5.887 1.00 0.00 C ATOM 218 C VAL A 665 -6.814 -4.845 -5.173 1.00 0.00 C ATOM 219 O VAL A 665 -7.317 -5.497 -4.258 1.00 0.00 O ATOM 220 CB VAL A 665 -4.708 -6.210 -4.929 1.00 0.00 C ATOM 221 CG1 VAL A 665 -3.400 -6.623 -5.594 1.00 0.00 C ATOM 222 CG2 VAL A 665 -4.438 -5.482 -3.618 1.00 0.00 C ATOM 0 H VAL A 665 -4.127 -3.807 -5.742 1.00 0.00 H new ATOM 0 HA VAL A 665 -5.847 -5.953 -6.737 1.00 0.00 H new ATOM 0 HB VAL A 665 -5.279 -7.110 -4.702 1.00 0.00 H new ATOM 0 HG11 VAL A 665 -2.819 -7.236 -4.905 1.00 0.00 H new ATOM 0 HG12 VAL A 665 -3.615 -7.196 -6.496 1.00 0.00 H new ATOM 0 HG13 VAL A 665 -2.829 -5.733 -5.857 1.00 0.00 H new ATOM 0 HG21 VAL A 665 -3.842 -6.119 -2.964 1.00 0.00 H new ATOM 0 HG22 VAL A 665 -3.895 -4.559 -3.820 1.00 0.00 H new ATOM 0 HG23 VAL A 665 -5.384 -5.247 -3.131 1.00 0.00 H new ATOM 232 N GLY A 666 -7.315 -3.685 -5.600 1.00 0.00 N ATOM 233 CA GLY A 666 -8.506 -3.114 -4.997 1.00 0.00 C ATOM 234 C GLY A 666 -8.315 -2.790 -3.541 1.00 0.00 C ATOM 235 O GLY A 666 -9.226 -2.955 -2.730 1.00 0.00 O ATOM 0 H GLY A 666 -6.913 -3.131 -6.356 1.00 0.00 H new ATOM 0 HA2 GLY A 666 -8.782 -2.207 -5.535 1.00 0.00 H new ATOM 0 HA3 GLY A 666 -9.335 -3.813 -5.105 1.00 0.00 H new ATOM 239 N LYS A 667 -7.129 -2.307 -3.212 1.00 0.00 N ATOM 240 CA LYS A 667 -6.823 -1.932 -1.845 1.00 0.00 C ATOM 241 C LYS A 667 -6.156 -0.568 -1.807 1.00 0.00 C ATOM 242 O LYS A 667 -5.534 -0.192 -0.815 1.00 0.00 O ATOM 243 CB LYS A 667 -5.940 -2.987 -1.178 1.00 0.00 C ATOM 244 CG LYS A 667 -6.720 -3.968 -0.317 1.00 0.00 C ATOM 245 CD LYS A 667 -5.823 -4.660 0.698 1.00 0.00 C ATOM 246 CE LYS A 667 -6.634 -5.385 1.760 1.00 0.00 C ATOM 247 NZ LYS A 667 -6.352 -6.847 1.772 1.00 0.00 N ATOM 0 H LYS A 667 -6.365 -2.166 -3.872 1.00 0.00 H new ATOM 0 HA LYS A 667 -7.757 -1.873 -1.287 1.00 0.00 H new ATOM 0 HB2 LYS A 667 -5.401 -3.539 -1.948 1.00 0.00 H new ATOM 0 HB3 LYS A 667 -5.192 -2.488 -0.561 1.00 0.00 H new ATOM 0 HG2 LYS A 667 -7.519 -3.440 0.203 1.00 0.00 H new ATOM 0 HG3 LYS A 667 -7.193 -4.715 -0.954 1.00 0.00 H new ATOM 0 HD2 LYS A 667 -5.175 -5.371 0.186 1.00 0.00 H new ATOM 0 HD3 LYS A 667 -5.175 -3.924 1.174 1.00 0.00 H new ATOM 0 HE2 LYS A 667 -6.408 -4.964 2.740 1.00 0.00 H new ATOM 0 HE3 LYS A 667 -7.697 -5.222 1.580 1.00 0.00 H new ATOM 0 HZ1 LYS A 667 -6.924 -7.305 2.510 1.00 0.00 H new ATOM 0 HZ2 LYS A 667 -6.591 -7.254 0.845 1.00 0.00 H new ATOM 0 HZ3 LYS A 667 -5.343 -7.004 1.969 1.00 0.00 H new ATOM 261 N ILE A 668 -6.312 0.177 -2.895 1.00 0.00 N ATOM 262 CA ILE A 668 -5.744 1.513 -3.004 1.00 0.00 C ATOM 263 C ILE A 668 -6.037 2.318 -1.748 1.00 0.00 C ATOM 264 O ILE A 668 -5.257 3.185 -1.355 1.00 0.00 O ATOM 265 CB ILE A 668 -6.295 2.260 -4.237 1.00 0.00 C ATOM 266 CG1 ILE A 668 -5.671 3.660 -4.351 1.00 0.00 C ATOM 267 CG2 ILE A 668 -7.815 2.338 -4.176 1.00 0.00 C ATOM 268 CD1 ILE A 668 -6.330 4.713 -3.478 1.00 0.00 C ATOM 0 H ILE A 668 -6.831 -0.125 -3.719 1.00 0.00 H new ATOM 0 HA ILE A 668 -4.666 1.403 -3.121 1.00 0.00 H new ATOM 0 HB ILE A 668 -6.020 1.701 -5.131 1.00 0.00 H new ATOM 0 HG12 ILE A 668 -4.615 3.596 -4.088 1.00 0.00 H new ATOM 0 HG13 ILE A 668 -5.722 3.984 -5.391 1.00 0.00 H new ATOM 0 HG21 ILE A 668 -8.188 2.868 -5.053 1.00 0.00 H new ATOM 0 HG22 ILE A 668 -8.231 1.331 -4.157 1.00 0.00 H new ATOM 0 HG23 ILE A 668 -8.116 2.872 -3.275 1.00 0.00 H new ATOM 0 HD11 ILE A 668 -5.828 5.670 -3.620 1.00 0.00 H new ATOM 0 HD12 ILE A 668 -7.380 4.810 -3.754 1.00 0.00 H new ATOM 0 HD13 ILE A 668 -6.256 4.416 -2.432 1.00 0.00 H new ATOM 280 N GLU A 669 -7.163 2.015 -1.114 1.00 0.00 N ATOM 281 CA GLU A 669 -7.541 2.710 0.111 1.00 0.00 C ATOM 282 C GLU A 669 -6.747 2.173 1.292 1.00 0.00 C ATOM 283 O GLU A 669 -6.134 2.938 2.037 1.00 0.00 O ATOM 284 CB GLU A 669 -9.045 2.579 0.371 1.00 0.00 C ATOM 285 CG GLU A 669 -9.512 1.145 0.554 1.00 0.00 C ATOM 286 CD GLU A 669 -11.023 1.018 0.542 1.00 0.00 C ATOM 287 OE1 GLU A 669 -11.676 1.764 -0.217 1.00 0.00 O ATOM 288 OE2 GLU A 669 -11.553 0.172 1.293 1.00 0.00 O ATOM 0 H GLU A 669 -7.824 1.302 -1.422 1.00 0.00 H new ATOM 0 HA GLU A 669 -7.309 3.768 -0.012 1.00 0.00 H new ATOM 0 HB2 GLU A 669 -9.302 3.152 1.262 1.00 0.00 H new ATOM 0 HB3 GLU A 669 -9.589 3.025 -0.462 1.00 0.00 H new ATOM 0 HG2 GLU A 669 -9.093 0.526 -0.239 1.00 0.00 H new ATOM 0 HG3 GLU A 669 -9.126 0.759 1.497 1.00 0.00 H new ATOM 295 N GLU A 670 -6.733 0.856 1.445 1.00 0.00 N ATOM 296 CA GLU A 670 -5.978 0.234 2.522 1.00 0.00 C ATOM 297 C GLU A 670 -4.487 0.446 2.297 1.00 0.00 C ATOM 298 O GLU A 670 -3.682 0.311 3.219 1.00 0.00 O ATOM 299 CB GLU A 670 -6.294 -1.260 2.609 1.00 0.00 C ATOM 300 CG GLU A 670 -5.816 -1.910 3.897 1.00 0.00 C ATOM 301 CD GLU A 670 -6.956 -2.459 4.734 1.00 0.00 C ATOM 302 OE1 GLU A 670 -8.046 -1.848 4.724 1.00 0.00 O ATOM 303 OE2 GLU A 670 -6.759 -3.497 5.398 1.00 0.00 O ATOM 0 H GLU A 670 -7.232 0.202 0.842 1.00 0.00 H new ATOM 0 HA GLU A 670 -6.266 0.699 3.465 1.00 0.00 H new ATOM 0 HB2 GLU A 670 -7.371 -1.401 2.519 1.00 0.00 H new ATOM 0 HB3 GLU A 670 -5.834 -1.770 1.762 1.00 0.00 H new ATOM 0 HG2 GLU A 670 -5.125 -2.718 3.657 1.00 0.00 H new ATOM 0 HG3 GLU A 670 -5.260 -1.179 4.483 1.00 0.00 H new ATOM 310 N ALA A 671 -4.126 0.792 1.061 1.00 0.00 N ATOM 311 CA ALA A 671 -2.739 1.035 0.714 1.00 0.00 C ATOM 312 C ALA A 671 -2.207 2.246 1.462 1.00 0.00 C ATOM 313 O ALA A 671 -1.048 2.270 1.875 1.00 0.00 O ATOM 314 CB ALA A 671 -2.593 1.232 -0.787 1.00 0.00 C ATOM 0 H ALA A 671 -4.781 0.909 0.288 1.00 0.00 H new ATOM 0 HA ALA A 671 -2.153 0.164 1.007 1.00 0.00 H new ATOM 0 HB1 ALA A 671 -1.546 1.413 -1.030 1.00 0.00 H new ATOM 0 HB2 ALA A 671 -2.937 0.337 -1.306 1.00 0.00 H new ATOM 0 HB3 ALA A 671 -3.192 2.087 -1.102 1.00 0.00 H new ATOM 320 N GLU A 672 -3.058 3.256 1.641 1.00 0.00 N ATOM 321 CA GLU A 672 -2.651 4.464 2.351 1.00 0.00 C ATOM 322 C GLU A 672 -2.028 4.108 3.695 1.00 0.00 C ATOM 323 O GLU A 672 -1.105 4.778 4.160 1.00 0.00 O ATOM 324 CB GLU A 672 -3.844 5.400 2.552 1.00 0.00 C ATOM 325 CG GLU A 672 -4.076 6.347 1.385 1.00 0.00 C ATOM 326 CD GLU A 672 -4.220 7.791 1.825 1.00 0.00 C ATOM 327 OE1 GLU A 672 -5.210 8.105 2.518 1.00 0.00 O ATOM 328 OE2 GLU A 672 -3.342 8.608 1.475 1.00 0.00 O ATOM 0 H GLU A 672 -4.022 3.261 1.308 1.00 0.00 H new ATOM 0 HA GLU A 672 -1.905 4.980 1.746 1.00 0.00 H new ATOM 0 HB2 GLU A 672 -4.742 4.802 2.709 1.00 0.00 H new ATOM 0 HB3 GLU A 672 -3.688 5.985 3.459 1.00 0.00 H new ATOM 0 HG2 GLU A 672 -3.244 6.266 0.685 1.00 0.00 H new ATOM 0 HG3 GLU A 672 -4.975 6.043 0.849 1.00 0.00 H new ATOM 335 N ALA A 673 -2.525 3.039 4.305 1.00 0.00 N ATOM 336 CA ALA A 673 -2.000 2.583 5.585 1.00 0.00 C ATOM 337 C ALA A 673 -0.580 2.088 5.425 1.00 0.00 C ATOM 338 O ALA A 673 0.371 2.703 5.909 1.00 0.00 O ATOM 339 CB ALA A 673 -2.861 1.463 6.139 1.00 0.00 C ATOM 0 H ALA A 673 -3.289 2.473 3.935 1.00 0.00 H new ATOM 0 HA ALA A 673 -2.012 3.424 6.278 1.00 0.00 H new ATOM 0 HB1 ALA A 673 -2.457 1.132 7.096 1.00 0.00 H new ATOM 0 HB2 ALA A 673 -3.880 1.823 6.281 1.00 0.00 H new ATOM 0 HB3 ALA A 673 -2.866 0.628 5.439 1.00 0.00 H new ATOM 345 N ILE A 674 -0.449 0.970 4.731 1.00 0.00 N ATOM 346 CA ILE A 674 0.843 0.373 4.483 1.00 0.00 C ATOM 347 C ILE A 674 1.784 1.392 3.842 1.00 0.00 C ATOM 348 O ILE A 674 3.003 1.290 3.965 1.00 0.00 O ATOM 349 CB ILE A 674 0.697 -0.869 3.588 1.00 0.00 C ATOM 350 CG1 ILE A 674 2.045 -1.577 3.413 1.00 0.00 C ATOM 351 CG2 ILE A 674 0.088 -0.484 2.250 1.00 0.00 C ATOM 352 CD1 ILE A 674 2.897 -1.007 2.303 1.00 0.00 C ATOM 0 H ILE A 674 -1.233 0.457 4.328 1.00 0.00 H new ATOM 0 HA ILE A 674 1.271 0.060 5.435 1.00 0.00 H new ATOM 0 HB ILE A 674 0.022 -1.574 4.074 1.00 0.00 H new ATOM 0 HG12 ILE A 674 2.599 -1.518 4.350 1.00 0.00 H new ATOM 0 HG13 ILE A 674 1.866 -2.634 3.214 1.00 0.00 H new ATOM 0 HG21 ILE A 674 -0.010 -1.372 1.626 1.00 0.00 H new ATOM 0 HG22 ILE A 674 -0.896 -0.044 2.411 1.00 0.00 H new ATOM 0 HG23 ILE A 674 0.732 0.240 1.752 1.00 0.00 H new ATOM 0 HD11 ILE A 674 3.834 -1.561 2.242 1.00 0.00 H new ATOM 0 HD12 ILE A 674 2.364 -1.090 1.356 1.00 0.00 H new ATOM 0 HD13 ILE A 674 3.109 0.042 2.509 1.00 0.00 H new ATOM 364 N GLU A 675 1.210 2.399 3.181 1.00 0.00 N ATOM 365 CA GLU A 675 2.012 3.441 2.561 1.00 0.00 C ATOM 366 C GLU A 675 2.763 4.221 3.631 1.00 0.00 C ATOM 367 O GLU A 675 3.875 4.698 3.401 1.00 0.00 O ATOM 368 CB GLU A 675 1.129 4.383 1.737 1.00 0.00 C ATOM 369 CG GLU A 675 1.333 4.252 0.237 1.00 0.00 C ATOM 370 CD GLU A 675 1.566 5.589 -0.441 1.00 0.00 C ATOM 371 OE1 GLU A 675 2.228 6.455 0.168 1.00 0.00 O ATOM 372 OE2 GLU A 675 1.088 5.768 -1.581 1.00 0.00 O ATOM 0 H GLU A 675 0.203 2.510 3.065 1.00 0.00 H new ATOM 0 HA GLU A 675 2.733 2.975 1.889 1.00 0.00 H new ATOM 0 HB2 GLU A 675 0.083 4.185 1.972 1.00 0.00 H new ATOM 0 HB3 GLU A 675 1.333 5.412 2.034 1.00 0.00 H new ATOM 0 HG2 GLU A 675 2.185 3.599 0.046 1.00 0.00 H new ATOM 0 HG3 GLU A 675 0.459 3.773 -0.204 1.00 0.00 H new ATOM 379 N LYS A 676 2.153 4.340 4.810 1.00 0.00 N ATOM 380 CA LYS A 676 2.779 5.052 5.916 1.00 0.00 C ATOM 381 C LYS A 676 3.896 4.226 6.526 1.00 0.00 C ATOM 382 O LYS A 676 4.807 4.773 7.145 1.00 0.00 O ATOM 383 CB LYS A 676 1.743 5.418 6.980 1.00 0.00 C ATOM 384 CG LYS A 676 0.521 6.130 6.421 1.00 0.00 C ATOM 385 CD LYS A 676 0.060 7.252 7.337 1.00 0.00 C ATOM 386 CE LYS A 676 -1.384 7.640 7.061 1.00 0.00 C ATOM 387 NZ LYS A 676 -1.813 8.805 7.882 1.00 0.00 N ATOM 0 H LYS A 676 1.232 3.954 5.020 1.00 0.00 H new ATOM 0 HA LYS A 676 3.209 5.973 5.523 1.00 0.00 H new ATOM 0 HB2 LYS A 676 1.422 4.510 7.490 1.00 0.00 H new ATOM 0 HB3 LYS A 676 2.213 6.055 7.729 1.00 0.00 H new ATOM 0 HG2 LYS A 676 0.754 6.536 5.437 1.00 0.00 H new ATOM 0 HG3 LYS A 676 -0.289 5.413 6.287 1.00 0.00 H new ATOM 0 HD2 LYS A 676 0.161 6.939 8.376 1.00 0.00 H new ATOM 0 HD3 LYS A 676 0.704 8.121 7.201 1.00 0.00 H new ATOM 0 HE2 LYS A 676 -1.500 7.879 6.004 1.00 0.00 H new ATOM 0 HE3 LYS A 676 -2.034 6.790 7.269 1.00 0.00 H new ATOM 0 HZ1 LYS A 676 -2.803 9.038 7.664 1.00 0.00 H new ATOM 0 HZ2 LYS A 676 -1.727 8.569 8.891 1.00 0.00 H new ATOM 0 HZ3 LYS A 676 -1.209 9.624 7.665 1.00 0.00 H new ATOM 401 N THR A 677 3.857 2.913 6.324 1.00 0.00 N ATOM 402 CA THR A 677 4.917 2.070 6.841 1.00 0.00 C ATOM 403 C THR A 677 6.182 2.332 6.039 1.00 0.00 C ATOM 404 O THR A 677 7.289 2.073 6.499 1.00 0.00 O ATOM 405 CB THR A 677 4.545 0.585 6.790 1.00 0.00 C ATOM 406 OG1 THR A 677 3.306 0.395 6.136 1.00 0.00 O ATOM 407 CG2 THR A 677 4.437 -0.047 8.161 1.00 0.00 C ATOM 0 H THR A 677 3.119 2.423 5.818 1.00 0.00 H new ATOM 0 HA THR A 677 5.080 2.317 7.890 1.00 0.00 H new ATOM 0 HB THR A 677 5.356 0.105 6.242 1.00 0.00 H new ATOM 0 HG1 THR A 677 3.428 0.492 5.169 1.00 0.00 H new ATOM 0 HG21 THR A 677 4.171 -1.099 8.057 1.00 0.00 H new ATOM 0 HG22 THR A 677 5.394 0.036 8.676 1.00 0.00 H new ATOM 0 HG23 THR A 677 3.668 0.466 8.739 1.00 0.00 H new ATOM 415 N LEU A 678 6.008 2.877 4.831 1.00 0.00 N ATOM 416 CA LEU A 678 7.140 3.201 3.977 1.00 0.00 C ATOM 417 C LEU A 678 8.161 4.005 4.765 1.00 0.00 C ATOM 418 O LEU A 678 9.367 3.887 4.547 1.00 0.00 O ATOM 419 CB LEU A 678 6.679 3.991 2.750 1.00 0.00 C ATOM 420 CG LEU A 678 7.537 3.799 1.498 1.00 0.00 C ATOM 421 CD1 LEU A 678 7.026 2.625 0.677 1.00 0.00 C ATOM 422 CD2 LEU A 678 7.552 5.070 0.664 1.00 0.00 C ATOM 0 H LEU A 678 5.097 3.100 4.430 1.00 0.00 H new ATOM 0 HA LEU A 678 7.600 2.274 3.634 1.00 0.00 H new ATOM 0 HB2 LEU A 678 5.653 3.705 2.517 1.00 0.00 H new ATOM 0 HB3 LEU A 678 6.665 5.051 3.003 1.00 0.00 H new ATOM 0 HG LEU A 678 8.559 3.581 1.809 1.00 0.00 H new ATOM 0 HD11 LEU A 678 7.648 2.503 -0.210 1.00 0.00 H new ATOM 0 HD12 LEU A 678 7.067 1.716 1.277 1.00 0.00 H new ATOM 0 HD13 LEU A 678 5.996 2.814 0.374 1.00 0.00 H new ATOM 0 HD21 LEU A 678 8.167 4.916 -0.223 1.00 0.00 H new ATOM 0 HD22 LEU A 678 6.535 5.319 0.362 1.00 0.00 H new ATOM 0 HD23 LEU A 678 7.965 5.888 1.254 1.00 0.00 H new ATOM 434 N LYS A 679 7.667 4.815 5.700 1.00 0.00 N ATOM 435 CA LYS A 679 8.545 5.626 6.536 1.00 0.00 C ATOM 436 C LYS A 679 8.888 4.900 7.839 1.00 0.00 C ATOM 437 O LYS A 679 9.003 5.524 8.893 1.00 0.00 O ATOM 438 CB LYS A 679 7.894 6.977 6.843 1.00 0.00 C ATOM 439 CG LYS A 679 6.523 6.864 7.486 1.00 0.00 C ATOM 440 CD LYS A 679 6.176 8.110 8.286 1.00 0.00 C ATOM 441 CE LYS A 679 5.901 7.780 9.745 1.00 0.00 C ATOM 442 NZ LYS A 679 6.275 8.903 10.649 1.00 0.00 N ATOM 0 H LYS A 679 6.672 4.926 5.895 1.00 0.00 H new ATOM 0 HA LYS A 679 9.470 5.796 5.985 1.00 0.00 H new ATOM 0 HB2 LYS A 679 8.550 7.544 7.504 1.00 0.00 H new ATOM 0 HB3 LYS A 679 7.805 7.546 5.917 1.00 0.00 H new ATOM 0 HG2 LYS A 679 5.770 6.705 6.714 1.00 0.00 H new ATOM 0 HG3 LYS A 679 6.498 5.992 8.140 1.00 0.00 H new ATOM 0 HD2 LYS A 679 6.997 8.824 8.222 1.00 0.00 H new ATOM 0 HD3 LYS A 679 5.300 8.591 7.850 1.00 0.00 H new ATOM 0 HE2 LYS A 679 4.843 7.549 9.872 1.00 0.00 H new ATOM 0 HE3 LYS A 679 6.458 6.887 10.026 1.00 0.00 H new ATOM 0 HZ1 LYS A 679 6.072 8.638 11.634 1.00 0.00 H new ATOM 0 HZ2 LYS A 679 7.290 9.107 10.547 1.00 0.00 H new ATOM 0 HZ3 LYS A 679 5.725 9.749 10.398 1.00 0.00 H new