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 -90:sc= -4.26! 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 48:sc= -0.787 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 75:sc= -0.442 USER MOD Single : A 679 LYS NZ :NH3+ -162:sc= 0 (180deg=-0.446) USER MOD ----------------------------------------------------------------- ATOM 31 N TYR A 654 4.899 2.404 7.488 1.00 0.00 N ATOM 32 CA TYR A 654 4.897 2.037 6.078 1.00 0.00 C ATOM 33 C TYR A 654 3.480 2.046 5.525 1.00 0.00 C ATOM 34 O TYR A 654 2.958 1.015 5.103 1.00 0.00 O ATOM 35 CB TYR A 654 5.510 0.647 5.897 1.00 0.00 C ATOM 36 CG TYR A 654 4.805 -0.438 6.690 1.00 0.00 C ATOM 37 CD1 TYR A 654 3.738 -0.136 7.536 1.00 0.00 C ATOM 38 CD2 TYR A 654 5.210 -1.765 6.598 1.00 0.00 C ATOM 39 CE1 TYR A 654 3.105 -1.115 8.260 1.00 0.00 C ATOM 40 CE2 TYR A 654 4.575 -2.754 7.325 1.00 0.00 C ATOM 41 CZ TYR A 654 3.524 -2.425 8.156 1.00 0.00 C ATOM 42 OH TYR A 654 2.890 -3.406 8.882 1.00 0.00 O ATOM 0 HA TYR A 654 5.492 2.769 5.532 1.00 0.00 H new ATOM 0 HB2 TYR A 654 5.488 0.385 4.839 1.00 0.00 H new ATOM 0 HB3 TYR A 654 6.558 0.680 6.195 1.00 0.00 H new ATOM 0 HD1 TYR A 654 3.404 0.887 7.623 1.00 0.00 H new ATOM 0 HD2 TYR A 654 6.033 -2.027 5.949 1.00 0.00 H new ATOM 0 HE1 TYR A 654 2.281 -0.860 8.910 1.00 0.00 H new ATOM 0 HE2 TYR A 654 4.900 -3.781 7.243 1.00 0.00 H new ATOM 0 HH TYR A 654 3.306 -4.273 8.694 1.00 0.00 H new ATOM 52 N SER A 655 2.865 3.215 5.529 1.00 0.00 N ATOM 53 CA SER A 655 1.511 3.363 5.018 1.00 0.00 C ATOM 54 C SER A 655 1.456 4.475 3.982 1.00 0.00 C ATOM 55 O SER A 655 0.386 4.856 3.508 1.00 0.00 O ATOM 56 CB SER A 655 0.532 3.638 6.158 1.00 0.00 C ATOM 57 OG SER A 655 1.220 4.008 7.339 1.00 0.00 O ATOM 0 H SER A 655 3.281 4.078 5.880 1.00 0.00 H new ATOM 0 HA SER A 655 1.218 2.429 4.538 1.00 0.00 H new ATOM 0 HB2 SER A 655 -0.155 4.433 5.869 1.00 0.00 H new ATOM 0 HB3 SER A 655 -0.071 2.750 6.347 1.00 0.00 H new ATOM 0 HG SER A 655 1.422 3.206 7.865 1.00 0.00 H new ATOM 63 N ALA A 656 2.629 4.967 3.615 1.00 0.00 N ATOM 64 CA ALA A 656 2.744 6.006 2.610 1.00 0.00 C ATOM 65 C ALA A 656 3.515 5.466 1.437 1.00 0.00 C ATOM 66 O ALA A 656 3.082 5.553 0.287 1.00 0.00 O ATOM 67 CB ALA A 656 3.455 7.228 3.159 1.00 0.00 C ATOM 0 H ALA A 656 3.520 4.659 4.003 1.00 0.00 H new ATOM 0 HA ALA A 656 1.742 6.306 2.304 1.00 0.00 H new ATOM 0 HB1 ALA A 656 3.525 7.988 2.381 1.00 0.00 H new ATOM 0 HB2 ALA A 656 2.895 7.625 4.005 1.00 0.00 H new ATOM 0 HB3 ALA A 656 4.457 6.950 3.486 1.00 0.00 H new ATOM 73 N GLN A 657 4.660 4.885 1.745 1.00 0.00 N ATOM 74 CA GLN A 657 5.494 4.305 0.725 1.00 0.00 C ATOM 75 C GLN A 657 5.055 2.870 0.456 1.00 0.00 C ATOM 76 O GLN A 657 5.581 2.205 -0.436 1.00 0.00 O ATOM 77 CB GLN A 657 6.967 4.351 1.135 1.00 0.00 C ATOM 78 CG GLN A 657 7.929 4.138 -0.021 1.00 0.00 C ATOM 79 CD GLN A 657 9.378 4.326 0.385 1.00 0.00 C ATOM 80 OE1 GLN A 657 10.105 3.356 0.604 1.00 0.00 O ATOM 81 NE2 GLN A 657 9.806 5.579 0.487 1.00 0.00 N ATOM 0 H GLN A 657 5.028 4.806 2.693 1.00 0.00 H new ATOM 0 HA GLN A 657 5.385 4.887 -0.190 1.00 0.00 H new ATOM 0 HB2 GLN A 657 7.176 5.316 1.597 1.00 0.00 H new ATOM 0 HB3 GLN A 657 7.148 3.588 1.892 1.00 0.00 H new ATOM 0 HG2 GLN A 657 7.795 3.133 -0.420 1.00 0.00 H new ATOM 0 HG3 GLN A 657 7.687 4.835 -0.824 1.00 0.00 H new ATOM 0 HE21 GLN A 657 9.169 6.353 0.296 1.00 0.00 H new ATOM 0 HE22 GLN A 657 10.772 5.768 0.756 1.00 0.00 H new ATOM 90 N TRP A 658 4.071 2.403 1.230 1.00 0.00 N ATOM 91 CA TRP A 658 3.540 1.064 1.064 1.00 0.00 C ATOM 92 C TRP A 658 2.248 1.148 0.277 1.00 0.00 C ATOM 93 O TRP A 658 1.949 0.280 -0.545 1.00 0.00 O ATOM 94 CB TRP A 658 3.292 0.419 2.425 1.00 0.00 C ATOM 95 CG TRP A 658 4.213 -0.720 2.733 1.00 0.00 C ATOM 96 CD1 TRP A 658 3.889 -1.882 3.371 1.00 0.00 C ATOM 97 CD2 TRP A 658 5.608 -0.806 2.424 1.00 0.00 C ATOM 98 NE1 TRP A 658 4.997 -2.685 3.478 1.00 0.00 N ATOM 99 CE2 TRP A 658 6.064 -2.046 2.904 1.00 0.00 C ATOM 100 CE3 TRP A 658 6.517 0.044 1.787 1.00 0.00 C ATOM 101 CZ2 TRP A 658 7.387 -2.455 2.769 1.00 0.00 C ATOM 102 CZ3 TRP A 658 7.830 -0.363 1.653 1.00 0.00 C ATOM 103 CH2 TRP A 658 8.255 -1.604 2.141 1.00 0.00 C ATOM 0 H TRP A 658 3.631 2.941 1.977 1.00 0.00 H new ATOM 0 HA TRP A 658 4.259 0.448 0.525 1.00 0.00 H new ATOM 0 HB2 TRP A 658 3.397 1.178 3.200 1.00 0.00 H new ATOM 0 HB3 TRP A 658 2.263 0.062 2.465 1.00 0.00 H new ATOM 0 HD1 TRP A 658 2.905 -2.133 3.738 1.00 0.00 H new ATOM 0 HE1 TRP A 658 5.022 -3.607 3.914 1.00 0.00 H new ATOM 0 HE3 TRP A 658 6.198 1.003 1.406 1.00 0.00 H new ATOM 0 HZ2 TRP A 658 7.717 -3.411 3.147 1.00 0.00 H new ATOM 0 HZ3 TRP A 658 8.540 0.287 1.164 1.00 0.00 H new ATOM 0 HH2 TRP A 658 9.288 -1.895 2.020 1.00 0.00 H new ATOM 114 N ALA A 659 1.500 2.221 0.511 1.00 0.00 N ATOM 115 CA ALA A 659 0.262 2.432 -0.205 1.00 0.00 C ATOM 116 C ALA A 659 0.585 2.806 -1.642 1.00 0.00 C ATOM 117 O ALA A 659 -0.166 2.490 -2.563 1.00 0.00 O ATOM 118 CB ALA A 659 -0.580 3.510 0.470 1.00 0.00 C ATOM 0 H ALA A 659 1.733 2.949 1.187 1.00 0.00 H new ATOM 0 HA ALA A 659 -0.326 1.514 -0.196 1.00 0.00 H new ATOM 0 HB1 ALA A 659 -1.506 3.650 -0.087 1.00 0.00 H new ATOM 0 HB2 ALA A 659 -0.813 3.204 1.490 1.00 0.00 H new ATOM 0 HB3 ALA A 659 -0.023 4.447 0.490 1.00 0.00 H new ATOM 124 N GLU A 660 1.735 3.465 -1.830 1.00 0.00 N ATOM 125 CA GLU A 660 2.179 3.859 -3.160 1.00 0.00 C ATOM 126 C GLU A 660 2.172 2.656 -4.080 1.00 0.00 C ATOM 127 O GLU A 660 1.883 2.763 -5.270 1.00 0.00 O ATOM 128 CB GLU A 660 3.588 4.455 -3.123 1.00 0.00 C ATOM 129 CG GLU A 660 4.662 3.445 -2.763 1.00 0.00 C ATOM 130 CD GLU A 660 6.001 4.092 -2.470 1.00 0.00 C ATOM 131 OE1 GLU A 660 6.030 5.319 -2.236 1.00 0.00 O ATOM 132 OE2 GLU A 660 7.022 3.372 -2.478 1.00 0.00 O ATOM 0 H GLU A 660 2.368 3.733 -1.077 1.00 0.00 H new ATOM 0 HA GLU A 660 1.491 4.619 -3.531 1.00 0.00 H new ATOM 0 HB2 GLU A 660 3.818 4.886 -4.097 1.00 0.00 H new ATOM 0 HB3 GLU A 660 3.610 5.271 -2.400 1.00 0.00 H new ATOM 0 HG2 GLU A 660 4.341 2.875 -1.892 1.00 0.00 H new ATOM 0 HG3 GLU A 660 4.778 2.736 -3.583 1.00 0.00 H new ATOM 139 N TYR A 661 2.495 1.504 -3.508 1.00 0.00 N ATOM 140 CA TYR A 661 2.531 0.267 -4.261 1.00 0.00 C ATOM 141 C TYR A 661 1.134 -0.128 -4.706 1.00 0.00 C ATOM 142 O TYR A 661 0.869 -0.308 -5.893 1.00 0.00 O ATOM 143 CB TYR A 661 3.133 -0.841 -3.401 1.00 0.00 C ATOM 144 CG TYR A 661 4.636 -0.800 -3.355 1.00 0.00 C ATOM 145 CD1 TYR A 661 5.363 -0.755 -4.528 1.00 0.00 C ATOM 146 CD2 TYR A 661 5.326 -0.804 -2.149 1.00 0.00 C ATOM 147 CE1 TYR A 661 6.737 -0.717 -4.515 1.00 0.00 C ATOM 148 CE2 TYR A 661 6.708 -0.766 -2.121 1.00 0.00 C ATOM 149 CZ TYR A 661 7.410 -0.721 -3.310 1.00 0.00 C ATOM 150 OH TYR A 661 8.785 -0.677 -3.291 1.00 0.00 O ATOM 0 H TYR A 661 2.736 1.405 -2.522 1.00 0.00 H new ATOM 0 HA TYR A 661 3.148 0.415 -5.147 1.00 0.00 H new ATOM 0 HB2 TYR A 661 2.742 -0.759 -2.387 1.00 0.00 H new ATOM 0 HB3 TYR A 661 2.813 -1.808 -3.789 1.00 0.00 H new ATOM 0 HD1 TYR A 661 4.842 -0.750 -5.474 1.00 0.00 H new ATOM 0 HD2 TYR A 661 4.775 -0.837 -1.221 1.00 0.00 H new ATOM 0 HE1 TYR A 661 7.287 -0.684 -5.444 1.00 0.00 H new ATOM 0 HE2 TYR A 661 7.234 -0.771 -1.178 1.00 0.00 H new ATOM 0 HH TYR A 661 9.100 -0.685 -2.363 1.00 0.00 H new ATOM 160 N TYR A 662 0.252 -0.273 -3.734 1.00 0.00 N ATOM 161 CA TYR A 662 -1.121 -0.666 -3.993 1.00 0.00 C ATOM 162 C TYR A 662 -1.862 0.354 -4.837 1.00 0.00 C ATOM 163 O TYR A 662 -2.827 0.006 -5.515 1.00 0.00 O ATOM 164 CB TYR A 662 -1.826 -0.914 -2.673 1.00 0.00 C ATOM 165 CG TYR A 662 -1.013 -1.812 -1.788 1.00 0.00 C ATOM 166 CD1 TYR A 662 -0.870 -3.160 -2.080 1.00 0.00 C ATOM 167 CD2 TYR A 662 -0.357 -1.304 -0.687 1.00 0.00 C ATOM 168 CE1 TYR A 662 -0.096 -3.979 -1.288 1.00 0.00 C ATOM 169 CE2 TYR A 662 0.415 -2.109 0.118 1.00 0.00 C ATOM 170 CZ TYR A 662 0.545 -3.450 -0.184 1.00 0.00 C ATOM 171 OH TYR A 662 1.322 -4.260 0.613 1.00 0.00 O ATOM 0 H TYR A 662 0.465 -0.123 -2.748 1.00 0.00 H new ATOM 0 HA TYR A 662 -1.112 -1.588 -4.575 1.00 0.00 H new ATOM 0 HB2 TYR A 662 -2.004 0.035 -2.168 1.00 0.00 H new ATOM 0 HB3 TYR A 662 -2.801 -1.365 -2.857 1.00 0.00 H new ATOM 0 HD1 TYR A 662 -1.373 -3.574 -2.941 1.00 0.00 H new ATOM 0 HD2 TYR A 662 -0.451 -0.254 -0.452 1.00 0.00 H new ATOM 0 HE1 TYR A 662 0.009 -5.027 -1.528 1.00 0.00 H new ATOM 0 HE2 TYR A 662 0.916 -1.695 0.980 1.00 0.00 H new ATOM 0 HH TYR A 662 1.702 -3.731 1.345 1.00 0.00 H new ATOM 181 N ARG A 663 -1.406 1.604 -4.837 1.00 0.00 N ATOM 182 CA ARG A 663 -2.057 2.609 -5.662 1.00 0.00 C ATOM 183 C ARG A 663 -1.387 2.684 -7.025 1.00 0.00 C ATOM 184 O ARG A 663 -1.336 3.740 -7.656 1.00 0.00 O ATOM 185 CB ARG A 663 -2.087 3.982 -4.993 1.00 0.00 C ATOM 186 CG ARG A 663 -0.732 4.506 -4.564 1.00 0.00 C ATOM 187 CD ARG A 663 -0.857 5.306 -3.283 1.00 0.00 C ATOM 188 NE ARG A 663 0.113 6.397 -3.215 1.00 0.00 N ATOM 189 CZ ARG A 663 0.108 7.446 -4.035 1.00 0.00 C ATOM 190 NH1 ARG A 663 -0.812 7.550 -4.985 1.00 0.00 N ATOM 191 NH2 ARG A 663 1.026 8.394 -3.903 1.00 0.00 N ATOM 0 H ARG A 663 -0.611 1.936 -4.291 1.00 0.00 H new ATOM 0 HA ARG A 663 -3.095 2.302 -5.792 1.00 0.00 H new ATOM 0 HB2 ARG A 663 -2.537 4.697 -5.682 1.00 0.00 H new ATOM 0 HB3 ARG A 663 -2.735 3.931 -4.118 1.00 0.00 H new ATOM 0 HG2 ARG A 663 -0.044 3.674 -4.415 1.00 0.00 H new ATOM 0 HG3 ARG A 663 -0.311 5.131 -5.351 1.00 0.00 H new ATOM 0 HD2 ARG A 663 -1.865 5.714 -3.208 1.00 0.00 H new ATOM 0 HD3 ARG A 663 -0.717 4.644 -2.428 1.00 0.00 H new ATOM 0 HE ARG A 663 0.836 6.352 -2.497 1.00 0.00 H new ATOM 0 HH11 ARG A 663 -1.521 6.824 -5.090 1.00 0.00 H new ATOM 0 HH12 ARG A 663 -0.811 8.356 -5.610 1.00 0.00 H new ATOM 0 HH21 ARG A 663 1.735 8.319 -3.174 1.00 0.00 H new ATOM 0 HH22 ARG A 663 1.023 9.198 -4.531 1.00 0.00 H new ATOM 205 N SER A 664 -0.883 1.536 -7.472 1.00 0.00 N ATOM 206 CA SER A 664 -0.221 1.425 -8.762 1.00 0.00 C ATOM 207 C SER A 664 0.349 0.021 -8.964 1.00 0.00 C ATOM 208 O SER A 664 1.303 -0.167 -9.720 1.00 0.00 O ATOM 209 CB SER A 664 0.880 2.473 -8.889 1.00 0.00 C ATOM 210 OG SER A 664 1.320 2.912 -7.618 1.00 0.00 O ATOM 0 H SER A 664 -0.924 0.661 -6.949 1.00 0.00 H new ATOM 0 HA SER A 664 -0.962 1.605 -9.541 1.00 0.00 H new ATOM 0 HB2 SER A 664 1.721 2.055 -9.443 1.00 0.00 H new ATOM 0 HB3 SER A 664 0.511 3.323 -9.462 1.00 0.00 H new ATOM 0 HG SER A 664 1.485 2.136 -7.043 1.00 0.00 H new ATOM 216 N VAL A 665 -0.256 -0.964 -8.300 1.00 0.00 N ATOM 217 CA VAL A 665 0.176 -2.351 -8.425 1.00 0.00 C ATOM 218 C VAL A 665 -1.007 -3.258 -8.766 1.00 0.00 C ATOM 219 O VAL A 665 -0.844 -4.467 -8.936 1.00 0.00 O ATOM 220 CB VAL A 665 0.879 -2.863 -7.142 1.00 0.00 C ATOM 221 CG1 VAL A 665 -0.124 -3.193 -6.042 1.00 0.00 C ATOM 222 CG2 VAL A 665 1.741 -4.076 -7.458 1.00 0.00 C ATOM 0 H VAL A 665 -1.046 -0.824 -7.671 1.00 0.00 H new ATOM 0 HA VAL A 665 0.902 -2.384 -9.238 1.00 0.00 H new ATOM 0 HB VAL A 665 1.518 -2.061 -6.773 1.00 0.00 H new ATOM 0 HG11 VAL A 665 0.408 -3.549 -5.159 1.00 0.00 H new ATOM 0 HG12 VAL A 665 -0.692 -2.298 -5.787 1.00 0.00 H new ATOM 0 HG13 VAL A 665 -0.806 -3.968 -6.392 1.00 0.00 H new ATOM 0 HG21 VAL A 665 2.228 -4.424 -6.547 1.00 0.00 H new ATOM 0 HG22 VAL A 665 1.115 -4.872 -7.861 1.00 0.00 H new ATOM 0 HG23 VAL A 665 2.499 -3.803 -8.193 1.00 0.00 H new ATOM 232 N GLY A 666 -2.198 -2.665 -8.880 1.00 0.00 N ATOM 233 CA GLY A 666 -3.380 -3.437 -9.217 1.00 0.00 C ATOM 234 C GLY A 666 -4.491 -3.329 -8.186 1.00 0.00 C ATOM 235 O GLY A 666 -5.338 -4.218 -8.101 1.00 0.00 O ATOM 0 H GLY A 666 -2.361 -1.667 -8.745 1.00 0.00 H new ATOM 0 HA2 GLY A 666 -3.759 -3.103 -10.183 1.00 0.00 H new ATOM 0 HA3 GLY A 666 -3.100 -4.484 -9.329 1.00 0.00 H new ATOM 239 N LYS A 667 -4.504 -2.248 -7.402 1.00 0.00 N ATOM 240 CA LYS A 667 -5.547 -2.074 -6.389 1.00 0.00 C ATOM 241 C LYS A 667 -5.388 -0.770 -5.601 1.00 0.00 C ATOM 242 O LYS A 667 -5.065 -0.791 -4.413 1.00 0.00 O ATOM 243 CB LYS A 667 -5.548 -3.260 -5.422 1.00 0.00 C ATOM 244 CG LYS A 667 -4.206 -3.496 -4.748 1.00 0.00 C ATOM 245 CD LYS A 667 -3.402 -4.568 -5.468 1.00 0.00 C ATOM 246 CE LYS A 667 -2.639 -5.444 -4.488 1.00 0.00 C ATOM 247 NZ LYS A 667 -2.443 -6.824 -5.013 1.00 0.00 N ATOM 0 H LYS A 667 -3.819 -1.494 -7.447 1.00 0.00 H new ATOM 0 HA LYS A 667 -6.498 -2.024 -6.919 1.00 0.00 H new ATOM 0 HB2 LYS A 667 -6.306 -3.093 -4.656 1.00 0.00 H new ATOM 0 HB3 LYS A 667 -5.836 -4.160 -5.965 1.00 0.00 H new ATOM 0 HG2 LYS A 667 -3.639 -2.566 -4.729 1.00 0.00 H new ATOM 0 HG3 LYS A 667 -4.365 -3.794 -3.712 1.00 0.00 H new ATOM 0 HD2 LYS A 667 -4.072 -5.187 -6.066 1.00 0.00 H new ATOM 0 HD3 LYS A 667 -2.702 -4.097 -6.158 1.00 0.00 H new ATOM 0 HE2 LYS A 667 -1.669 -4.994 -4.278 1.00 0.00 H new ATOM 0 HE3 LYS A 667 -3.181 -5.489 -3.543 1.00 0.00 H new ATOM 0 HZ1 LYS A 667 -1.919 -7.390 -4.315 1.00 0.00 H new ATOM 0 HZ2 LYS A 667 -3.369 -7.263 -5.189 1.00 0.00 H new ATOM 0 HZ3 LYS A 667 -1.904 -6.784 -5.902 1.00 0.00 H new ATOM 261 N ILE A 668 -5.641 0.362 -6.256 1.00 0.00 N ATOM 262 CA ILE A 668 -5.547 1.665 -5.595 1.00 0.00 C ATOM 263 C ILE A 668 -6.540 1.738 -4.456 1.00 0.00 C ATOM 264 O ILE A 668 -6.221 2.177 -3.351 1.00 0.00 O ATOM 265 CB ILE A 668 -5.834 2.825 -6.575 1.00 0.00 C ATOM 266 CG1 ILE A 668 -4.628 3.070 -7.470 1.00 0.00 C ATOM 267 CG2 ILE A 668 -6.199 4.103 -5.827 1.00 0.00 C ATOM 268 CD1 ILE A 668 -4.022 1.801 -8.020 1.00 0.00 C ATOM 0 H ILE A 668 -5.911 0.405 -7.239 1.00 0.00 H new ATOM 0 HA ILE A 668 -4.528 1.767 -5.221 1.00 0.00 H new ATOM 0 HB ILE A 668 -6.685 2.539 -7.193 1.00 0.00 H new ATOM 0 HG12 ILE A 668 -4.925 3.711 -8.300 1.00 0.00 H new ATOM 0 HG13 ILE A 668 -3.869 3.611 -6.905 1.00 0.00 H new ATOM 0 HG21 ILE A 668 -6.395 4.901 -6.544 1.00 0.00 H new ATOM 0 HG22 ILE A 668 -7.090 3.930 -5.224 1.00 0.00 H new ATOM 0 HG23 ILE A 668 -5.373 4.393 -5.178 1.00 0.00 H new ATOM 0 HD11 ILE A 668 -3.167 2.049 -8.649 1.00 0.00 H new ATOM 0 HD12 ILE A 668 -3.694 1.167 -7.196 1.00 0.00 H new ATOM 0 HD13 ILE A 668 -4.766 1.269 -8.613 1.00 0.00 H new ATOM 280 N GLU A 669 -7.748 1.294 -4.742 1.00 0.00 N ATOM 281 CA GLU A 669 -8.815 1.283 -3.765 1.00 0.00 C ATOM 282 C GLU A 669 -8.347 0.618 -2.480 1.00 0.00 C ATOM 283 O GLU A 669 -8.703 1.043 -1.381 1.00 0.00 O ATOM 284 CB GLU A 669 -10.009 0.550 -4.360 1.00 0.00 C ATOM 285 CG GLU A 669 -11.345 1.213 -4.072 1.00 0.00 C ATOM 286 CD GLU A 669 -12.122 0.508 -2.977 1.00 0.00 C ATOM 287 OE1 GLU A 669 -11.794 0.713 -1.790 1.00 0.00 O ATOM 288 OE2 GLU A 669 -13.058 -0.251 -3.308 1.00 0.00 O ATOM 0 H GLU A 669 -8.016 0.932 -5.657 1.00 0.00 H new ATOM 0 HA GLU A 669 -9.107 2.303 -3.517 1.00 0.00 H new ATOM 0 HB2 GLU A 669 -9.876 0.476 -5.439 1.00 0.00 H new ATOM 0 HB3 GLU A 669 -10.028 -0.468 -3.971 1.00 0.00 H new ATOM 0 HG2 GLU A 669 -11.177 2.250 -3.783 1.00 0.00 H new ATOM 0 HG3 GLU A 669 -11.942 1.229 -4.984 1.00 0.00 H new ATOM 295 N GLU A 670 -7.517 -0.404 -2.629 1.00 0.00 N ATOM 296 CA GLU A 670 -6.964 -1.099 -1.482 1.00 0.00 C ATOM 297 C GLU A 670 -5.788 -0.308 -0.936 1.00 0.00 C ATOM 298 O GLU A 670 -5.486 -0.377 0.255 1.00 0.00 O ATOM 299 CB GLU A 670 -6.523 -2.514 -1.862 1.00 0.00 C ATOM 300 CG GLU A 670 -7.675 -3.498 -1.983 1.00 0.00 C ATOM 301 CD GLU A 670 -8.373 -3.415 -3.327 1.00 0.00 C ATOM 302 OE1 GLU A 670 -9.175 -2.477 -3.523 1.00 0.00 O ATOM 303 OE2 GLU A 670 -8.119 -4.288 -4.184 1.00 0.00 O ATOM 0 H GLU A 670 -7.214 -0.768 -3.532 1.00 0.00 H new ATOM 0 HA GLU A 670 -7.733 -1.184 -0.715 1.00 0.00 H new ATOM 0 HB2 GLU A 670 -5.987 -2.476 -2.810 1.00 0.00 H new ATOM 0 HB3 GLU A 670 -5.820 -2.880 -1.113 1.00 0.00 H new ATOM 0 HG2 GLU A 670 -7.300 -4.511 -1.834 1.00 0.00 H new ATOM 0 HG3 GLU A 670 -8.397 -3.306 -1.190 1.00 0.00 H new ATOM 310 N ALA A 671 -5.139 0.476 -1.803 1.00 0.00 N ATOM 311 CA ALA A 671 -4.026 1.290 -1.361 1.00 0.00 C ATOM 312 C ALA A 671 -4.512 2.294 -0.334 1.00 0.00 C ATOM 313 O ALA A 671 -3.800 2.623 0.614 1.00 0.00 O ATOM 314 CB ALA A 671 -3.353 1.986 -2.526 1.00 0.00 C ATOM 0 H ALA A 671 -5.367 0.557 -2.794 1.00 0.00 H new ATOM 0 HA ALA A 671 -3.279 0.642 -0.901 1.00 0.00 H new ATOM 0 HB1 ALA A 671 -2.522 2.589 -2.159 1.00 0.00 H new ATOM 0 HB2 ALA A 671 -2.979 1.241 -3.228 1.00 0.00 H new ATOM 0 HB3 ALA A 671 -4.073 2.630 -3.030 1.00 0.00 H new ATOM 320 N GLU A 672 -5.754 2.751 -0.503 1.00 0.00 N ATOM 321 CA GLU A 672 -6.341 3.683 0.447 1.00 0.00 C ATOM 322 C GLU A 672 -6.380 3.033 1.827 1.00 0.00 C ATOM 323 O GLU A 672 -6.446 3.716 2.849 1.00 0.00 O ATOM 324 CB GLU A 672 -7.751 4.084 0.010 1.00 0.00 C ATOM 325 CG GLU A 672 -7.841 4.492 -1.451 1.00 0.00 C ATOM 326 CD GLU A 672 -8.868 5.581 -1.691 1.00 0.00 C ATOM 327 OE1 GLU A 672 -8.801 6.622 -1.003 1.00 0.00 O ATOM 328 OE2 GLU A 672 -9.741 5.393 -2.565 1.00 0.00 O ATOM 0 H GLU A 672 -6.362 2.492 -1.280 1.00 0.00 H new ATOM 0 HA GLU A 672 -5.731 4.586 0.486 1.00 0.00 H new ATOM 0 HB2 GLU A 672 -8.429 3.249 0.188 1.00 0.00 H new ATOM 0 HB3 GLU A 672 -8.094 4.911 0.632 1.00 0.00 H new ATOM 0 HG2 GLU A 672 -6.864 4.839 -1.788 1.00 0.00 H new ATOM 0 HG3 GLU A 672 -8.095 3.619 -2.053 1.00 0.00 H new ATOM 335 N ALA A 673 -6.324 1.700 1.839 1.00 0.00 N ATOM 336 CA ALA A 673 -6.336 0.941 3.078 1.00 0.00 C ATOM 337 C ALA A 673 -5.007 1.085 3.808 1.00 0.00 C ATOM 338 O ALA A 673 -4.963 1.121 5.038 1.00 0.00 O ATOM 339 CB ALA A 673 -6.635 -0.524 2.800 1.00 0.00 C ATOM 0 H ALA A 673 -6.270 1.127 0.997 1.00 0.00 H new ATOM 0 HA ALA A 673 -7.123 1.340 3.718 1.00 0.00 H new ATOM 0 HB1 ALA A 673 -6.640 -1.079 3.738 1.00 0.00 H new ATOM 0 HB2 ALA A 673 -7.610 -0.612 2.321 1.00 0.00 H new ATOM 0 HB3 ALA A 673 -5.869 -0.933 2.141 1.00 0.00 H new ATOM 345 N ILE A 674 -3.923 1.183 3.042 1.00 0.00 N ATOM 346 CA ILE A 674 -2.597 1.340 3.622 1.00 0.00 C ATOM 347 C ILE A 674 -2.502 2.680 4.330 1.00 0.00 C ATOM 348 O ILE A 674 -1.979 2.779 5.435 1.00 0.00 O ATOM 349 CB ILE A 674 -1.478 1.253 2.557 1.00 0.00 C ATOM 350 CG1 ILE A 674 -1.305 -0.167 2.045 1.00 0.00 C ATOM 351 CG2 ILE A 674 -0.163 1.732 3.125 1.00 0.00 C ATOM 352 CD1 ILE A 674 -2.421 -0.614 1.152 1.00 0.00 C ATOM 0 H ILE A 674 -3.939 1.156 2.022 1.00 0.00 H new ATOM 0 HA ILE A 674 -2.455 0.522 4.328 1.00 0.00 H new ATOM 0 HB ILE A 674 -1.776 1.893 1.727 1.00 0.00 H new ATOM 0 HG12 ILE A 674 -0.363 -0.238 1.501 1.00 0.00 H new ATOM 0 HG13 ILE A 674 -1.234 -0.846 2.895 1.00 0.00 H new ATOM 0 HG21 ILE A 674 0.611 1.663 2.360 1.00 0.00 H new ATOM 0 HG22 ILE A 674 -0.262 2.768 3.448 1.00 0.00 H new ATOM 0 HG23 ILE A 674 0.113 1.111 3.977 1.00 0.00 H new ATOM 0 HD11 ILE A 674 -2.236 -1.636 0.822 1.00 0.00 H new ATOM 0 HD12 ILE A 674 -3.363 -0.575 1.699 1.00 0.00 H new ATOM 0 HD13 ILE A 674 -2.478 0.043 0.284 1.00 0.00 H new ATOM 364 N GLU A 675 -3.021 3.714 3.686 1.00 0.00 N ATOM 365 CA GLU A 675 -2.998 5.046 4.262 1.00 0.00 C ATOM 366 C GLU A 675 -3.574 5.024 5.676 1.00 0.00 C ATOM 367 O GLU A 675 -3.239 5.869 6.505 1.00 0.00 O ATOM 368 CB GLU A 675 -3.770 6.021 3.372 1.00 0.00 C ATOM 369 CG GLU A 675 -2.887 7.068 2.714 1.00 0.00 C ATOM 370 CD GLU A 675 -2.196 7.965 3.722 1.00 0.00 C ATOM 371 OE1 GLU A 675 -2.071 7.553 4.895 1.00 0.00 O ATOM 372 OE2 GLU A 675 -1.781 9.079 3.340 1.00 0.00 O ATOM 0 H GLU A 675 -3.461 3.655 2.768 1.00 0.00 H new ATOM 0 HA GLU A 675 -1.964 5.385 4.323 1.00 0.00 H new ATOM 0 HB2 GLU A 675 -4.292 5.459 2.598 1.00 0.00 H new ATOM 0 HB3 GLU A 675 -4.531 6.522 3.970 1.00 0.00 H new ATOM 0 HG2 GLU A 675 -2.136 6.571 2.101 1.00 0.00 H new ATOM 0 HG3 GLU A 675 -3.492 7.679 2.044 1.00 0.00 H new ATOM 379 N LYS A 676 -4.429 4.039 5.950 1.00 0.00 N ATOM 380 CA LYS A 676 -5.027 3.902 7.272 1.00 0.00 C ATOM 381 C LYS A 676 -4.003 3.375 8.274 1.00 0.00 C ATOM 382 O LYS A 676 -4.091 3.663 9.468 1.00 0.00 O ATOM 383 CB LYS A 676 -6.241 2.971 7.216 1.00 0.00 C ATOM 384 CG LYS A 676 -7.437 3.485 8.002 1.00 0.00 C ATOM 385 CD LYS A 676 -8.747 3.043 7.372 1.00 0.00 C ATOM 386 CE LYS A 676 -8.905 1.531 7.418 1.00 0.00 C ATOM 387 NZ LYS A 676 -9.709 1.021 6.272 1.00 0.00 N ATOM 0 H LYS A 676 -4.720 3.330 5.277 1.00 0.00 H new ATOM 0 HA LYS A 676 -5.357 4.887 7.601 1.00 0.00 H new ATOM 0 HB2 LYS A 676 -6.533 2.831 6.175 1.00 0.00 H new ATOM 0 HB3 LYS A 676 -5.956 1.992 7.602 1.00 0.00 H new ATOM 0 HG2 LYS A 676 -7.384 3.120 9.028 1.00 0.00 H new ATOM 0 HG3 LYS A 676 -7.403 4.573 8.048 1.00 0.00 H new ATOM 0 HD2 LYS A 676 -9.580 3.513 7.895 1.00 0.00 H new ATOM 0 HD3 LYS A 676 -8.787 3.383 6.337 1.00 0.00 H new ATOM 0 HE2 LYS A 676 -7.921 1.063 7.408 1.00 0.00 H new ATOM 0 HE3 LYS A 676 -9.385 1.244 8.354 1.00 0.00 H new ATOM 0 HZ1 LYS A 676 -9.793 -0.013 6.340 1.00 0.00 H new ATOM 0 HZ2 LYS A 676 -10.657 1.448 6.296 1.00 0.00 H new ATOM 0 HZ3 LYS A 676 -9.239 1.272 5.379 1.00 0.00 H new ATOM 401 N THR A 677 -3.022 2.617 7.785 1.00 0.00 N ATOM 402 CA THR A 677 -1.985 2.082 8.661 1.00 0.00 C ATOM 403 C THR A 677 -1.157 3.221 9.241 1.00 0.00 C ATOM 404 O THR A 677 -0.591 3.100 10.327 1.00 0.00 O ATOM 405 CB THR A 677 -1.078 1.088 7.920 1.00 0.00 C ATOM 406 OG1 THR A 677 -1.566 0.823 6.618 1.00 0.00 O ATOM 407 CG2 THR A 677 -0.949 -0.239 8.635 1.00 0.00 C ATOM 0 H THR A 677 -2.925 2.363 6.802 1.00 0.00 H new ATOM 0 HA THR A 677 -2.474 1.542 9.472 1.00 0.00 H new ATOM 0 HB THR A 677 -0.100 1.568 7.880 1.00 0.00 H new ATOM 0 HG1 THR A 677 -1.387 1.593 6.039 1.00 0.00 H new ATOM 0 HG21 THR A 677 -0.296 -0.899 8.063 1.00 0.00 H new ATOM 0 HG22 THR A 677 -0.525 -0.079 9.626 1.00 0.00 H new ATOM 0 HG23 THR A 677 -1.933 -0.697 8.732 1.00 0.00 H new ATOM 415 N LEU A 678 -1.112 4.341 8.517 1.00 0.00 N ATOM 416 CA LEU A 678 -0.375 5.513 8.973 1.00 0.00 C ATOM 417 C LEU A 678 -0.825 5.893 10.375 1.00 0.00 C ATOM 418 O LEU A 678 -0.028 6.345 11.198 1.00 0.00 O ATOM 419 CB LEU A 678 -0.590 6.684 8.012 1.00 0.00 C ATOM 420 CG LEU A 678 0.691 7.316 7.464 1.00 0.00 C ATOM 421 CD1 LEU A 678 1.032 6.733 6.101 1.00 0.00 C ATOM 422 CD2 LEU A 678 0.543 8.828 7.380 1.00 0.00 C ATOM 0 H LEU A 678 -1.576 4.458 7.616 1.00 0.00 H new ATOM 0 HA LEU A 678 0.688 5.275 8.994 1.00 0.00 H new ATOM 0 HB2 LEU A 678 -1.195 6.339 7.173 1.00 0.00 H new ATOM 0 HB3 LEU A 678 -1.166 7.454 8.525 1.00 0.00 H new ATOM 0 HG LEU A 678 1.509 7.089 8.147 1.00 0.00 H new ATOM 0 HD11 LEU A 678 1.946 7.194 5.726 1.00 0.00 H new ATOM 0 HD12 LEU A 678 1.179 5.657 6.192 1.00 0.00 H new ATOM 0 HD13 LEU A 678 0.215 6.930 5.406 1.00 0.00 H new ATOM 0 HD21 LEU A 678 1.463 9.262 6.988 1.00 0.00 H new ATOM 0 HD22 LEU A 678 -0.286 9.076 6.718 1.00 0.00 H new ATOM 0 HD23 LEU A 678 0.346 9.230 8.374 1.00 0.00 H new ATOM 434 N LYS A 679 -2.111 5.685 10.644 1.00 0.00 N ATOM 435 CA LYS A 679 -2.670 5.984 11.954 1.00 0.00 C ATOM 436 C LYS A 679 -1.945 5.193 13.041 1.00 0.00 C ATOM 437 O LYS A 679 -1.971 5.562 14.216 1.00 0.00 O ATOM 438 CB LYS A 679 -4.164 5.656 11.975 1.00 0.00 C ATOM 439 CG LYS A 679 -4.834 5.943 13.309 1.00 0.00 C ATOM 440 CD LYS A 679 -4.930 7.437 13.573 1.00 0.00 C ATOM 441 CE LYS A 679 -6.291 7.987 13.175 1.00 0.00 C ATOM 442 NZ LYS A 679 -6.371 8.271 11.716 1.00 0.00 N ATOM 0 H LYS A 679 -2.782 5.312 9.973 1.00 0.00 H new ATOM 0 HA LYS A 679 -2.536 7.047 12.152 1.00 0.00 H new ATOM 0 HB2 LYS A 679 -4.664 6.231 11.196 1.00 0.00 H new ATOM 0 HB3 LYS A 679 -4.299 4.603 11.730 1.00 0.00 H new ATOM 0 HG2 LYS A 679 -5.832 5.506 13.318 1.00 0.00 H new ATOM 0 HG3 LYS A 679 -4.270 5.466 14.111 1.00 0.00 H new ATOM 0 HD2 LYS A 679 -4.752 7.633 14.630 1.00 0.00 H new ATOM 0 HD3 LYS A 679 -4.150 7.957 13.017 1.00 0.00 H new ATOM 0 HE2 LYS A 679 -7.066 7.271 13.448 1.00 0.00 H new ATOM 0 HE3 LYS A 679 -6.491 8.901 13.734 1.00 0.00 H new ATOM 0 HZ1 LYS A 679 -7.169 8.911 11.530 1.00 0.00 H new ATOM 0 HZ2 LYS A 679 -5.487 8.719 11.401 1.00 0.00 H new ATOM 0 HZ3 LYS A 679 -6.512 7.381 11.196 1.00 0.00 H new