USER MOD reduce.3.24.130724 H: found=0, std=0, add=292, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 294 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 8 GLN : amide:sc= -0.116 X(o=-0.12,f=-0.11) USER MOD Single : A 22 THR OG1 : rot -15:sc= -0.0674! USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot 180:sc= -0.457 USER MOD Single : A 35 SER OG : rot 73:sc= 0.854 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ 148:sc= -0.238 (180deg=-1.18!) USER MOD Single : A 41 LYS NZ :NH3+ 160:sc= -0.045 (180deg=-0.492) USER MOD ----------------------------------------------------------------- ATOM 64 N ILE A 6 2.510 5.740 8.456 1.00 0.00 N ATOM 65 CA ILE A 6 1.906 6.160 7.195 1.00 0.00 C ATOM 66 C ILE A 6 0.697 7.063 7.469 1.00 0.00 C ATOM 67 O ILE A 6 0.388 7.956 6.680 1.00 0.00 O ATOM 68 CB ILE A 6 1.503 4.892 6.415 1.00 0.00 C ATOM 69 CG1 ILE A 6 2.711 4.365 5.621 1.00 0.00 C ATOM 70 CG2 ILE A 6 0.340 5.173 5.453 1.00 0.00 C ATOM 71 CD1 ILE A 6 3.922 4.220 6.544 1.00 0.00 C ATOM 0 HA ILE A 6 2.612 6.739 6.599 1.00 0.00 H new ATOM 0 HB ILE A 6 1.176 4.142 7.136 1.00 0.00 H new ATOM 0 HG12 ILE A 6 2.469 3.402 5.172 1.00 0.00 H new ATOM 0 HG13 ILE A 6 2.946 5.048 4.804 1.00 0.00 H new ATOM 0 HG21 ILE A 6 0.081 4.259 4.919 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -0.524 5.520 6.019 1.00 0.00 H new ATOM 0 HG23 ILE A 6 0.637 5.940 4.737 1.00 0.00 H new ATOM 0 HD11 ILE A 6 4.772 3.846 5.973 1.00 0.00 H new ATOM 0 HD12 ILE A 6 4.171 5.191 6.973 1.00 0.00 H new ATOM 0 HD13 ILE A 6 3.687 3.519 7.345 1.00 0.00 H new ATOM 83 N TRP A 7 0.025 6.822 8.589 1.00 0.00 N ATOM 84 CA TRP A 7 -1.142 7.614 8.964 1.00 0.00 C ATOM 85 C TRP A 7 -0.757 9.066 9.183 1.00 0.00 C ATOM 86 O TRP A 7 -1.421 9.969 8.684 1.00 0.00 O ATOM 87 CB TRP A 7 -1.749 7.059 10.262 1.00 0.00 C ATOM 88 CG TRP A 7 -2.619 5.892 9.958 1.00 0.00 C ATOM 89 CD1 TRP A 7 -2.278 4.598 10.133 1.00 0.00 C ATOM 90 CD2 TRP A 7 -3.968 5.901 9.431 1.00 0.00 C ATOM 91 NE1 TRP A 7 -3.344 3.805 9.743 1.00 0.00 N ATOM 92 CE2 TRP A 7 -4.411 4.568 9.300 1.00 0.00 C ATOM 93 CE3 TRP A 7 -4.842 6.937 9.055 1.00 0.00 C ATOM 94 CZ2 TRP A 7 -5.683 4.271 8.811 1.00 0.00 C ATOM 95 CZ3 TRP A 7 -6.119 6.642 8.565 1.00 0.00 C ATOM 96 CH2 TRP A 7 -6.540 5.314 8.442 1.00 0.00 C ATOM 0 H TRP A 7 0.267 6.086 9.253 1.00 0.00 H new ATOM 0 HA TRP A 7 -1.870 7.556 8.155 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -0.955 6.762 10.947 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -2.329 7.834 10.763 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -1.332 4.241 10.513 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -3.343 2.786 9.778 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -4.526 7.966 9.145 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -6.004 3.244 8.718 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -6.783 7.444 8.280 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -7.527 5.093 8.062 1.00 0.00 H new ATOM 107 N GLN A 8 0.314 9.290 9.924 1.00 0.00 N ATOM 108 CA GLN A 8 0.737 10.650 10.182 1.00 0.00 C ATOM 109 C GLN A 8 1.139 11.278 8.868 1.00 0.00 C ATOM 110 O GLN A 8 0.835 12.438 8.603 1.00 0.00 O ATOM 111 CB GLN A 8 1.907 10.677 11.168 1.00 0.00 C ATOM 112 CG GLN A 8 1.649 9.681 12.296 1.00 0.00 C ATOM 113 CD GLN A 8 0.307 9.980 12.948 1.00 0.00 C ATOM 114 OE1 GLN A 8 0.105 11.067 13.489 1.00 0.00 O ATOM 115 NE2 GLN A 8 -0.628 9.078 12.916 1.00 0.00 N ATOM 0 H GLN A 8 0.893 8.565 10.348 1.00 0.00 H new ATOM 0 HA GLN A 8 -0.083 11.212 10.630 1.00 0.00 H new ATOM 0 HB2 GLN A 8 2.835 10.427 10.654 1.00 0.00 H new ATOM 0 HB3 GLN A 8 2.029 11.680 11.576 1.00 0.00 H new ATOM 0 HG2 GLN A 8 1.655 8.664 11.904 1.00 0.00 H new ATOM 0 HG3 GLN A 8 2.446 9.742 13.037 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -0.454 8.179 12.466 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -1.536 9.269 13.341 1.00 0.00 H new ATOM 124 N LEU A 9 1.793 10.486 8.033 1.00 0.00 N ATOM 125 CA LEU A 9 2.211 10.954 6.726 1.00 0.00 C ATOM 126 C LEU A 9 1.021 11.267 5.854 1.00 0.00 C ATOM 127 O LEU A 9 1.048 12.202 5.064 1.00 0.00 O ATOM 128 CB LEU A 9 3.069 9.930 6.005 1.00 0.00 C ATOM 129 CG LEU A 9 4.391 9.740 6.733 1.00 0.00 C ATOM 130 CD1 LEU A 9 5.181 8.698 5.968 1.00 0.00 C ATOM 131 CD2 LEU A 9 5.188 11.062 6.790 1.00 0.00 C ATOM 0 H LEU A 9 2.044 9.519 8.239 1.00 0.00 H new ATOM 0 HA LEU A 9 2.797 11.857 6.899 1.00 0.00 H new ATOM 0 HB2 LEU A 9 2.539 8.979 5.946 1.00 0.00 H new ATOM 0 HB3 LEU A 9 3.254 10.257 4.982 1.00 0.00 H new ATOM 0 HG LEU A 9 4.208 9.422 7.760 1.00 0.00 H new ATOM 0 HD11 LEU A 9 6.139 8.534 6.461 1.00 0.00 H new ATOM 0 HD12 LEU A 9 4.621 7.763 5.942 1.00 0.00 H new ATOM 0 HD13 LEU A 9 5.352 9.047 4.949 1.00 0.00 H new ATOM 0 HD21 LEU A 9 6.129 10.897 7.316 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.394 11.407 5.777 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.604 11.816 7.318 1.00 0.00 H new ATOM 143 N LEU A 10 0.001 10.440 5.951 1.00 0.00 N ATOM 144 CA LEU A 10 -1.160 10.624 5.103 1.00 0.00 C ATOM 145 C LEU A 10 -1.837 11.954 5.406 1.00 0.00 C ATOM 146 O LEU A 10 -2.096 12.737 4.497 1.00 0.00 O ATOM 147 CB LEU A 10 -2.155 9.462 5.336 1.00 0.00 C ATOM 148 CG LEU A 10 -1.832 8.271 4.412 1.00 0.00 C ATOM 149 CD1 LEU A 10 -2.400 6.975 5.002 1.00 0.00 C ATOM 150 CD2 LEU A 10 -2.481 8.499 3.048 1.00 0.00 C ATOM 0 H LEU A 10 -0.050 9.650 6.594 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.840 10.629 4.061 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.111 9.143 6.377 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -3.173 9.806 5.151 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.750 8.189 4.314 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.166 6.141 4.341 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -1.957 6.797 5.982 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.482 7.065 5.103 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.254 7.658 2.392 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -3.561 8.584 3.169 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -2.091 9.417 2.609 1.00 0.00 H new ATOM 162 N ILE A 11 -2.088 12.237 6.669 1.00 0.00 N ATOM 163 CA ILE A 11 -2.693 13.510 7.009 1.00 0.00 C ATOM 164 C ILE A 11 -1.710 14.617 6.718 1.00 0.00 C ATOM 165 O ILE A 11 -2.065 15.623 6.138 1.00 0.00 O ATOM 166 CB ILE A 11 -3.110 13.563 8.489 1.00 0.00 C ATOM 167 CG1 ILE A 11 -4.335 12.662 8.726 1.00 0.00 C ATOM 168 CG2 ILE A 11 -3.454 15.009 8.884 1.00 0.00 C ATOM 169 CD1 ILE A 11 -3.892 11.204 8.879 1.00 0.00 C ATOM 0 H ILE A 11 -1.889 11.622 7.458 1.00 0.00 H new ATOM 0 HA ILE A 11 -3.593 13.634 6.406 1.00 0.00 H new ATOM 0 HB ILE A 11 -2.280 13.208 9.100 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -4.866 12.985 9.621 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -5.031 12.754 7.892 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -3.748 15.039 9.933 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -2.581 15.645 8.733 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -4.276 15.369 8.266 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -4.766 10.574 9.046 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -3.381 10.882 7.972 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -3.214 11.117 9.728 1.00 0.00 H new ATOM 181 N ILE A 12 -0.467 14.417 7.119 1.00 0.00 N ATOM 182 CA ILE A 12 0.549 15.417 6.908 1.00 0.00 C ATOM 183 C ILE A 12 0.793 15.662 5.423 1.00 0.00 C ATOM 184 O ILE A 12 0.910 16.807 4.982 1.00 0.00 O ATOM 185 CB ILE A 12 1.834 14.981 7.608 1.00 0.00 C ATOM 186 CG1 ILE A 12 1.645 15.089 9.126 1.00 0.00 C ATOM 187 CG2 ILE A 12 2.998 15.848 7.150 1.00 0.00 C ATOM 188 CD1 ILE A 12 2.786 14.369 9.844 1.00 0.00 C ATOM 0 H ILE A 12 -0.144 13.572 7.590 1.00 0.00 H new ATOM 0 HA ILE A 12 0.207 16.361 7.333 1.00 0.00 H new ATOM 0 HB ILE A 12 2.058 13.946 7.350 1.00 0.00 H new ATOM 0 HG12 ILE A 12 1.620 16.137 9.425 1.00 0.00 H new ATOM 0 HG13 ILE A 12 0.689 14.652 9.414 1.00 0.00 H new ATOM 0 HG21 ILE A 12 3.910 15.529 7.655 1.00 0.00 H new ATOM 0 HG22 ILE A 12 3.125 15.746 6.072 1.00 0.00 H new ATOM 0 HG23 ILE A 12 2.793 16.890 7.394 1.00 0.00 H new ATOM 0 HD11 ILE A 12 2.646 14.449 10.922 1.00 0.00 H new ATOM 0 HD12 ILE A 12 2.791 13.318 9.556 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.736 14.826 9.567 1.00 0.00 H new ATOM 200 N ALA A 13 0.878 14.589 4.666 1.00 0.00 N ATOM 201 CA ALA A 13 1.116 14.691 3.238 1.00 0.00 C ATOM 202 C ALA A 13 -0.048 15.404 2.560 1.00 0.00 C ATOM 203 O ALA A 13 0.152 16.165 1.622 1.00 0.00 O ATOM 204 CB ALA A 13 1.330 13.298 2.647 1.00 0.00 C ATOM 0 H ALA A 13 0.786 13.635 5.014 1.00 0.00 H new ATOM 0 HA ALA A 13 2.017 15.279 3.064 1.00 0.00 H new ATOM 0 HB1 ALA A 13 1.508 13.381 1.575 1.00 0.00 H new ATOM 0 HB2 ALA A 13 2.191 12.829 3.123 1.00 0.00 H new ATOM 0 HB3 ALA A 13 0.443 12.689 2.821 1.00 0.00 H new ATOM 210 N VAL A 14 -1.262 15.170 3.025 1.00 0.00 N ATOM 211 CA VAL A 14 -2.407 15.830 2.419 1.00 0.00 C ATOM 212 C VAL A 14 -2.358 17.337 2.684 1.00 0.00 C ATOM 213 O VAL A 14 -2.593 18.115 1.777 1.00 0.00 O ATOM 214 CB VAL A 14 -3.708 15.231 2.967 1.00 0.00 C ATOM 215 CG1 VAL A 14 -4.903 16.066 2.492 1.00 0.00 C ATOM 216 CG2 VAL A 14 -3.861 13.780 2.468 1.00 0.00 C ATOM 0 H VAL A 14 -1.480 14.544 3.801 1.00 0.00 H new ATOM 0 HA VAL A 14 -2.374 15.671 1.341 1.00 0.00 H new ATOM 0 HB VAL A 14 -3.675 15.237 4.056 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -5.825 15.637 2.884 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -4.798 17.090 2.852 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -4.937 16.066 1.403 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -4.786 13.357 2.859 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -3.890 13.771 1.378 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -3.015 13.185 2.814 1.00 0.00 H new ATOM 226 N ILE A 15 -2.024 17.740 3.908 1.00 0.00 N ATOM 227 CA ILE A 15 -1.936 19.167 4.248 1.00 0.00 C ATOM 228 C ILE A 15 -0.802 19.818 3.488 1.00 0.00 C ATOM 229 O ILE A 15 -0.933 20.933 2.980 1.00 0.00 O ATOM 230 CB ILE A 15 -1.712 19.376 5.750 1.00 0.00 C ATOM 231 CG1 ILE A 15 -2.773 18.647 6.551 1.00 0.00 C ATOM 232 CG2 ILE A 15 -1.759 20.866 6.105 1.00 0.00 C ATOM 233 CD1 ILE A 15 -4.165 19.028 6.064 1.00 0.00 C ATOM 0 H ILE A 15 -1.810 17.107 4.679 1.00 0.00 H new ATOM 0 HA ILE A 15 -2.885 19.626 3.969 1.00 0.00 H new ATOM 0 HB ILE A 15 -0.728 18.977 5.997 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -2.631 17.570 6.458 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -2.671 18.892 7.608 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -1.598 20.990 7.176 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -0.980 21.395 5.557 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -2.733 21.274 5.835 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -4.914 18.495 6.650 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -4.310 20.102 6.180 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -4.269 18.760 5.013 1.00 0.00 H new ATOM 245 N VAL A 16 0.316 19.129 3.433 1.00 0.00 N ATOM 246 CA VAL A 16 1.484 19.650 2.761 1.00 0.00 C ATOM 247 C VAL A 16 1.190 19.815 1.296 1.00 0.00 C ATOM 248 O VAL A 16 1.662 20.749 0.659 1.00 0.00 O ATOM 249 CB VAL A 16 2.737 18.766 3.035 1.00 0.00 C ATOM 250 CG1 VAL A 16 2.997 17.846 1.856 1.00 0.00 C ATOM 251 CG2 VAL A 16 3.992 19.631 3.280 1.00 0.00 C ATOM 0 H VAL A 16 0.440 18.205 3.847 1.00 0.00 H new ATOM 0 HA VAL A 16 1.724 20.635 3.162 1.00 0.00 H new ATOM 0 HB VAL A 16 2.534 18.178 3.930 1.00 0.00 H new ATOM 0 HG11 VAL A 16 3.875 17.233 2.059 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.132 17.201 1.700 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.170 18.443 0.960 1.00 0.00 H new ATOM 0 HG21 VAL A 16 4.849 18.984 3.468 1.00 0.00 H new ATOM 0 HG22 VAL A 16 4.187 20.246 2.401 1.00 0.00 H new ATOM 0 HG23 VAL A 16 3.827 20.275 4.144 1.00 0.00 H new ATOM 261 N VAL A 17 0.460 18.907 0.734 1.00 0.00 N ATOM 262 CA VAL A 17 0.195 19.018 -0.664 1.00 0.00 C ATOM 263 C VAL A 17 -0.650 20.241 -0.985 1.00 0.00 C ATOM 264 O VAL A 17 -0.373 20.935 -1.958 1.00 0.00 O ATOM 265 CB VAL A 17 -0.482 17.729 -1.152 1.00 0.00 C ATOM 266 CG1 VAL A 17 -0.864 17.862 -2.608 1.00 0.00 C ATOM 267 CG2 VAL A 17 0.479 16.542 -1.017 1.00 0.00 C ATOM 0 H VAL A 17 0.047 18.102 1.204 1.00 0.00 H new ATOM 0 HA VAL A 17 1.141 19.150 -1.190 1.00 0.00 H new ATOM 0 HB VAL A 17 -1.371 17.562 -0.544 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -1.343 16.942 -2.944 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -1.555 18.696 -2.728 1.00 0.00 H new ATOM 0 HG13 VAL A 17 0.031 18.043 -3.204 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -0.013 15.634 -1.366 1.00 0.00 H new ATOM 0 HG22 VAL A 17 1.370 16.725 -1.617 1.00 0.00 H new ATOM 0 HG23 VAL A 17 0.764 16.421 0.028 1.00 0.00 H new ATOM 277 N LEU A 18 -1.673 20.518 -0.207 1.00 0.00 N ATOM 278 CA LEU A 18 -2.494 21.674 -0.522 1.00 0.00 C ATOM 279 C LEU A 18 -1.690 22.979 -0.459 1.00 0.00 C ATOM 280 O LEU A 18 -1.816 23.840 -1.330 1.00 0.00 O ATOM 281 CB LEU A 18 -3.640 21.787 0.464 1.00 0.00 C ATOM 282 CG LEU A 18 -4.394 20.468 0.605 1.00 0.00 C ATOM 283 CD1 LEU A 18 -5.684 20.715 1.359 1.00 0.00 C ATOM 284 CD2 LEU A 18 -4.702 19.860 -0.765 1.00 0.00 C ATOM 0 H LEU A 18 -1.952 19.985 0.617 1.00 0.00 H new ATOM 0 HA LEU A 18 -2.866 21.530 -1.536 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -3.254 22.092 1.437 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -4.328 22.566 0.135 1.00 0.00 H new ATOM 0 HG LEU A 18 -3.769 19.763 1.153 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -6.229 19.777 1.464 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -5.457 21.116 2.347 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -6.296 21.430 0.809 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -5.240 18.921 -0.634 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -5.316 20.552 -1.341 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -3.770 19.673 -1.298 1.00 0.00 H new ATOM 296 N LEU A 19 -0.892 23.122 0.591 1.00 0.00 N ATOM 297 CA LEU A 19 -0.089 24.327 0.801 1.00 0.00 C ATOM 298 C LEU A 19 1.037 24.483 -0.214 1.00 0.00 C ATOM 299 O LEU A 19 1.351 25.601 -0.624 1.00 0.00 O ATOM 300 CB LEU A 19 0.455 24.376 2.227 1.00 0.00 C ATOM 301 CG LEU A 19 1.287 23.135 2.544 1.00 0.00 C ATOM 302 CD1 LEU A 19 2.739 23.264 1.993 1.00 0.00 C ATOM 303 CD2 LEU A 19 1.325 22.933 4.075 1.00 0.00 C ATOM 0 H LEU A 19 -0.781 22.415 1.317 1.00 0.00 H new ATOM 0 HA LEU A 19 -0.760 25.173 0.648 1.00 0.00 H new ATOM 0 HB2 LEU A 19 1.066 25.269 2.355 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.373 24.452 2.932 1.00 0.00 H new ATOM 0 HG LEU A 19 0.824 22.275 2.060 1.00 0.00 H new ATOM 0 HD11 LEU A 19 3.302 22.363 2.237 1.00 0.00 H new ATOM 0 HD12 LEU A 19 2.708 23.390 0.911 1.00 0.00 H new ATOM 0 HD13 LEU A 19 3.224 24.129 2.445 1.00 0.00 H new ATOM 0 HD21 LEU A 19 1.917 22.049 4.311 1.00 0.00 H new ATOM 0 HD22 LEU A 19 1.775 23.807 4.546 1.00 0.00 H new ATOM 0 HD23 LEU A 19 0.310 22.800 4.450 1.00 0.00 H new ATOM 315 N PHE A 20 1.678 23.384 -0.590 1.00 0.00 N ATOM 316 CA PHE A 20 2.792 23.481 -1.524 1.00 0.00 C ATOM 317 C PHE A 20 2.247 23.914 -2.867 1.00 0.00 C ATOM 318 O PHE A 20 2.903 24.632 -3.623 1.00 0.00 O ATOM 319 CB PHE A 20 3.513 22.118 -1.656 1.00 0.00 C ATOM 320 CG PHE A 20 4.795 22.120 -0.850 1.00 0.00 C ATOM 321 CD1 PHE A 20 5.843 22.973 -1.215 1.00 0.00 C ATOM 322 CD2 PHE A 20 4.935 21.272 0.251 1.00 0.00 C ATOM 323 CE1 PHE A 20 7.031 22.982 -0.479 1.00 0.00 C ATOM 324 CE2 PHE A 20 6.125 21.279 0.990 1.00 0.00 C ATOM 325 CZ PHE A 20 7.173 22.134 0.625 1.00 0.00 C ATOM 0 H PHE A 20 1.455 22.440 -0.274 1.00 0.00 H new ATOM 0 HA PHE A 20 3.517 24.208 -1.159 1.00 0.00 H new ATOM 0 HB2 PHE A 20 2.859 21.318 -1.309 1.00 0.00 H new ATOM 0 HB3 PHE A 20 3.735 21.916 -2.704 1.00 0.00 H new ATOM 0 HD1 PHE A 20 5.733 23.626 -2.068 1.00 0.00 H new ATOM 0 HD2 PHE A 20 4.127 20.612 0.532 1.00 0.00 H new ATOM 0 HE1 PHE A 20 7.838 23.642 -0.762 1.00 0.00 H new ATOM 0 HE2 PHE A 20 6.235 20.625 1.842 1.00 0.00 H new ATOM 0 HZ PHE A 20 8.090 22.139 1.195 1.00 0.00 H new ATOM 335 N GLY A 21 1.033 23.486 -3.142 1.00 0.00 N ATOM 336 CA GLY A 21 0.373 23.845 -4.389 1.00 0.00 C ATOM 337 C GLY A 21 0.606 22.761 -5.399 1.00 0.00 C ATOM 338 O GLY A 21 0.257 22.889 -6.572 1.00 0.00 O ATOM 0 H GLY A 21 0.481 22.891 -2.524 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -0.696 23.981 -4.223 1.00 0.00 H new ATOM 0 HA3 GLY A 21 0.761 24.794 -4.760 1.00 0.00 H new ATOM 342 N THR A 22 1.169 21.677 -4.909 1.00 0.00 N ATOM 343 CA THR A 22 1.425 20.519 -5.742 1.00 0.00 C ATOM 344 C THR A 22 2.287 20.849 -6.946 1.00 0.00 C ATOM 345 O THR A 22 2.198 20.188 -7.980 1.00 0.00 O ATOM 346 CB THR A 22 0.084 19.946 -6.175 1.00 0.00 C ATOM 347 OG1 THR A 22 -0.497 20.776 -7.170 1.00 0.00 O ATOM 348 CG2 THR A 22 -0.837 19.883 -4.946 1.00 0.00 C ATOM 0 H THR A 22 1.459 21.572 -3.937 1.00 0.00 H new ATOM 0 HA THR A 22 1.987 19.785 -5.164 1.00 0.00 H new ATOM 0 HB THR A 22 0.222 18.948 -6.591 1.00 0.00 H new ATOM 0 HG1 THR A 22 -0.038 21.642 -7.182 1.00 0.00 H new ATOM 0 HG21 THR A 22 -1.805 19.474 -5.237 1.00 0.00 H new ATOM 0 HG22 THR A 22 -0.387 19.244 -4.186 1.00 0.00 H new ATOM 0 HG23 THR A 22 -0.974 20.886 -4.542 1.00 0.00 H new ATOM 356 N LYS A 23 3.131 21.872 -6.811 1.00 0.00 N ATOM 357 CA LYS A 23 4.011 22.273 -7.905 1.00 0.00 C ATOM 358 C LYS A 23 5.434 21.746 -7.711 1.00 0.00 C ATOM 359 O LYS A 23 6.243 21.778 -8.639 1.00 0.00 O ATOM 360 CB LYS A 23 4.034 23.803 -8.020 1.00 0.00 C ATOM 361 CG LYS A 23 2.680 24.305 -8.518 1.00 0.00 C ATOM 362 CD LYS A 23 2.701 25.834 -8.581 1.00 0.00 C ATOM 363 CE LYS A 23 1.352 26.346 -9.085 1.00 0.00 C ATOM 364 NZ LYS A 23 1.367 27.835 -9.111 1.00 0.00 N ATOM 0 H LYS A 23 3.223 22.432 -5.964 1.00 0.00 H new ATOM 0 HA LYS A 23 3.618 21.839 -8.824 1.00 0.00 H new ATOM 0 HB2 LYS A 23 4.262 24.246 -7.051 1.00 0.00 H new ATOM 0 HB3 LYS A 23 4.822 24.113 -8.706 1.00 0.00 H new ATOM 0 HG2 LYS A 23 2.466 23.892 -9.504 1.00 0.00 H new ATOM 0 HG3 LYS A 23 1.886 23.968 -7.851 1.00 0.00 H new ATOM 0 HD2 LYS A 23 2.912 26.246 -7.594 1.00 0.00 H new ATOM 0 HD3 LYS A 23 3.499 26.170 -9.243 1.00 0.00 H new ATOM 0 HE2 LYS A 23 1.152 25.956 -10.083 1.00 0.00 H new ATOM 0 HE3 LYS A 23 0.551 25.991 -8.437 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 0.450 28.185 -9.454 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 1.539 28.197 -8.152 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 2.122 28.164 -9.746 1.00 0.00 H new ATOM 378 N LYS A 24 5.736 21.257 -6.511 1.00 0.00 N ATOM 379 CA LYS A 24 7.068 20.716 -6.219 1.00 0.00 C ATOM 380 C LYS A 24 7.072 19.203 -6.389 1.00 0.00 C ATOM 381 O LYS A 24 7.820 18.661 -7.187 1.00 0.00 O ATOM 382 CB LYS A 24 7.467 21.068 -4.780 1.00 0.00 C ATOM 383 CG LYS A 24 7.864 22.555 -4.693 1.00 0.00 C ATOM 384 CD LYS A 24 9.359 22.735 -5.020 1.00 0.00 C ATOM 385 CE LYS A 24 10.201 22.526 -3.756 1.00 0.00 C ATOM 386 NZ LYS A 24 11.639 22.427 -4.129 1.00 0.00 N ATOM 0 H LYS A 24 5.084 21.222 -5.727 1.00 0.00 H new ATOM 0 HA LYS A 24 7.784 21.155 -6.915 1.00 0.00 H new ATOM 0 HB2 LYS A 24 6.637 20.864 -4.103 1.00 0.00 H new ATOM 0 HB3 LYS A 24 8.300 20.441 -4.461 1.00 0.00 H new ATOM 0 HG2 LYS A 24 7.261 23.140 -5.388 1.00 0.00 H new ATOM 0 HG3 LYS A 24 7.656 22.935 -3.693 1.00 0.00 H new ATOM 0 HD2 LYS A 24 9.660 22.023 -5.789 1.00 0.00 H new ATOM 0 HD3 LYS A 24 9.534 23.733 -5.423 1.00 0.00 H new ATOM 0 HE2 LYS A 24 10.050 23.355 -3.064 1.00 0.00 H new ATOM 0 HE3 LYS A 24 9.884 21.619 -3.241 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 12.211 22.285 -3.272 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 11.776 21.622 -4.774 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 11.936 23.304 -4.602 1.00 0.00 H new ATOM 400 N LEU A 25 6.210 18.548 -5.633 1.00 0.00 N ATOM 401 CA LEU A 25 6.075 17.097 -5.667 1.00 0.00 C ATOM 402 C LEU A 25 6.073 16.605 -7.079 1.00 0.00 C ATOM 403 O LEU A 25 6.650 15.583 -7.418 1.00 0.00 O ATOM 404 CB LEU A 25 4.743 16.684 -5.079 1.00 0.00 C ATOM 405 CG LEU A 25 4.529 17.398 -3.725 1.00 0.00 C ATOM 406 CD1 LEU A 25 4.030 18.853 -3.885 1.00 0.00 C ATOM 407 CD2 LEU A 25 3.528 16.621 -2.892 1.00 0.00 C ATOM 0 H LEU A 25 5.580 19.006 -4.975 1.00 0.00 H new ATOM 0 HA LEU A 25 6.910 16.681 -5.103 1.00 0.00 H new ATOM 0 HB2 LEU A 25 3.936 16.938 -5.767 1.00 0.00 H new ATOM 0 HB3 LEU A 25 4.715 15.603 -4.940 1.00 0.00 H new ATOM 0 HG LEU A 25 5.500 17.437 -3.230 1.00 0.00 H new ATOM 0 HD11 LEU A 25 3.898 19.303 -2.901 1.00 0.00 H new ATOM 0 HD12 LEU A 25 4.762 19.428 -4.452 1.00 0.00 H new ATOM 0 HD13 LEU A 25 3.078 18.855 -4.415 1.00 0.00 H new ATOM 0 HD21 LEU A 25 3.379 17.126 -1.938 1.00 0.00 H new ATOM 0 HD22 LEU A 25 2.579 16.563 -3.424 1.00 0.00 H new ATOM 0 HD23 LEU A 25 3.906 15.614 -2.714 1.00 0.00 H new ATOM 463 N SER A 30 9.283 13.746 -9.662 1.00 0.00 N ATOM 464 CA SER A 30 9.606 13.175 -10.967 1.00 0.00 C ATOM 465 C SER A 30 11.005 12.568 -10.988 1.00 0.00 C ATOM 466 O SER A 30 11.172 11.382 -11.273 1.00 0.00 O ATOM 467 CB SER A 30 9.494 14.250 -12.049 1.00 0.00 C ATOM 468 OG SER A 30 10.571 15.168 -11.912 1.00 0.00 O ATOM 0 HA SER A 30 8.891 12.376 -11.165 1.00 0.00 H new ATOM 0 HB2 SER A 30 9.516 13.791 -13.037 1.00 0.00 H new ATOM 0 HB3 SER A 30 8.542 14.773 -11.961 1.00 0.00 H new ATOM 0 HG SER A 30 10.503 15.858 -12.605 1.00 0.00 H new ATOM 474 N ASP A 31 12.001 13.378 -10.674 1.00 0.00 N ATOM 475 CA ASP A 31 13.375 12.900 -10.650 1.00 0.00 C ATOM 476 C ASP A 31 13.543 11.915 -9.509 1.00 0.00 C ATOM 477 O ASP A 31 14.219 10.898 -9.640 1.00 0.00 O ATOM 478 CB ASP A 31 14.342 14.071 -10.467 1.00 0.00 C ATOM 479 CG ASP A 31 15.778 13.559 -10.390 1.00 0.00 C ATOM 480 OD1 ASP A 31 16.205 12.905 -11.327 1.00 0.00 O ATOM 481 OD2 ASP A 31 16.432 13.831 -9.395 1.00 0.00 O ATOM 0 H ASP A 31 11.887 14.363 -10.434 1.00 0.00 H new ATOM 0 HA ASP A 31 13.598 12.408 -11.597 1.00 0.00 H new ATOM 0 HB2 ASP A 31 14.241 14.769 -11.298 1.00 0.00 H new ATOM 0 HB3 ASP A 31 14.094 14.619 -9.558 1.00 0.00 H new ATOM 486 N LEU A 32 12.911 12.239 -8.387 1.00 0.00 N ATOM 487 CA LEU A 32 12.969 11.393 -7.207 1.00 0.00 C ATOM 488 C LEU A 32 12.295 10.068 -7.454 1.00 0.00 C ATOM 489 O LEU A 32 12.800 9.017 -7.085 1.00 0.00 O ATOM 490 CB LEU A 32 12.239 12.084 -6.062 1.00 0.00 C ATOM 491 CG LEU A 32 13.165 13.003 -5.270 1.00 0.00 C ATOM 492 CD1 LEU A 32 14.042 12.192 -4.316 1.00 0.00 C ATOM 493 CD2 LEU A 32 14.055 13.848 -6.202 1.00 0.00 C ATOM 0 H LEU A 32 12.352 13.084 -8.272 1.00 0.00 H new ATOM 0 HA LEU A 32 14.018 11.223 -6.963 1.00 0.00 H new ATOM 0 HB2 LEU A 32 11.406 12.663 -6.460 1.00 0.00 H new ATOM 0 HB3 LEU A 32 11.816 11.333 -5.395 1.00 0.00 H new ATOM 0 HG LEU A 32 12.535 13.679 -4.692 1.00 0.00 H new ATOM 0 HD11 LEU A 32 14.695 12.865 -3.761 1.00 0.00 H new ATOM 0 HD12 LEU A 32 13.410 11.643 -3.619 1.00 0.00 H new ATOM 0 HD13 LEU A 32 14.648 11.489 -4.888 1.00 0.00 H new ATOM 0 HD21 LEU A 32 14.701 14.490 -5.604 1.00 0.00 H new ATOM 0 HD22 LEU A 32 14.668 13.188 -6.817 1.00 0.00 H new ATOM 0 HD23 LEU A 32 13.427 14.464 -6.846 1.00 0.00 H new ATOM 505 N GLY A 33 11.139 10.122 -8.061 1.00 0.00 N ATOM 506 CA GLY A 33 10.419 8.907 -8.303 1.00 0.00 C ATOM 507 C GLY A 33 11.259 8.022 -9.196 1.00 0.00 C ATOM 508 O GLY A 33 11.397 6.821 -8.961 1.00 0.00 O ATOM 0 H GLY A 33 10.686 10.975 -8.389 1.00 0.00 H new ATOM 0 HA2 GLY A 33 10.204 8.400 -7.362 1.00 0.00 H new ATOM 0 HA3 GLY A 33 9.461 9.122 -8.776 1.00 0.00 H new ATOM 512 N ALA A 34 11.843 8.640 -10.207 1.00 0.00 N ATOM 513 CA ALA A 34 12.706 7.932 -11.129 1.00 0.00 C ATOM 514 C ALA A 34 14.014 7.523 -10.456 1.00 0.00 C ATOM 515 O ALA A 34 14.535 6.437 -10.703 1.00 0.00 O ATOM 516 CB ALA A 34 13.000 8.800 -12.345 1.00 0.00 C ATOM 0 H ALA A 34 11.733 9.634 -10.409 1.00 0.00 H new ATOM 0 HA ALA A 34 12.187 7.028 -11.448 1.00 0.00 H new ATOM 0 HB1 ALA A 34 13.650 8.257 -13.031 1.00 0.00 H new ATOM 0 HB2 ALA A 34 12.066 9.048 -12.849 1.00 0.00 H new ATOM 0 HB3 ALA A 34 13.495 9.717 -12.026 1.00 0.00 H new ATOM 522 N SER A 35 14.563 8.409 -9.627 1.00 0.00 N ATOM 523 CA SER A 35 15.833 8.115 -8.965 1.00 0.00 C ATOM 524 C SER A 35 15.695 6.922 -8.035 1.00 0.00 C ATOM 525 O SER A 35 16.553 6.041 -8.002 1.00 0.00 O ATOM 526 CB SER A 35 16.311 9.334 -8.172 1.00 0.00 C ATOM 527 OG SER A 35 16.487 10.434 -9.056 1.00 0.00 O ATOM 0 H SER A 35 14.159 9.318 -9.401 1.00 0.00 H new ATOM 0 HA SER A 35 16.567 7.874 -9.734 1.00 0.00 H new ATOM 0 HB2 SER A 35 15.585 9.587 -7.400 1.00 0.00 H new ATOM 0 HB3 SER A 35 17.249 9.107 -7.665 1.00 0.00 H new ATOM 0 HG SER A 35 15.611 10.775 -9.333 1.00 0.00 H new ATOM 533 N ILE A 36 14.611 6.898 -7.291 1.00 0.00 N ATOM 534 CA ILE A 36 14.355 5.808 -6.365 1.00 0.00 C ATOM 535 C ILE A 36 14.100 4.524 -7.113 1.00 0.00 C ATOM 536 O ILE A 36 14.535 3.461 -6.692 1.00 0.00 O ATOM 537 CB ILE A 36 13.164 6.179 -5.473 1.00 0.00 C ATOM 538 CG1 ILE A 36 13.664 6.944 -4.241 1.00 0.00 C ATOM 539 CG2 ILE A 36 12.408 4.926 -5.000 1.00 0.00 C ATOM 540 CD1 ILE A 36 14.650 8.053 -4.631 1.00 0.00 C ATOM 0 H ILE A 36 13.890 7.620 -7.307 1.00 0.00 H new ATOM 0 HA ILE A 36 15.231 5.648 -5.737 1.00 0.00 H new ATOM 0 HB ILE A 36 12.486 6.798 -6.060 1.00 0.00 H new ATOM 0 HG12 ILE A 36 12.816 7.379 -3.712 1.00 0.00 H new ATOM 0 HG13 ILE A 36 14.148 6.251 -3.552 1.00 0.00 H new ATOM 0 HG21 ILE A 36 11.570 5.223 -4.370 1.00 0.00 H new ATOM 0 HG22 ILE A 36 12.035 4.378 -5.865 1.00 0.00 H new ATOM 0 HG23 ILE A 36 13.083 4.288 -4.429 1.00 0.00 H new ATOM 0 HD11 ILE A 36 14.984 8.575 -3.734 1.00 0.00 H new ATOM 0 HD12 ILE A 36 15.510 7.614 -5.137 1.00 0.00 H new ATOM 0 HD13 ILE A 36 14.157 8.759 -5.299 1.00 0.00 H new ATOM 552 N LYS A 37 13.382 4.609 -8.205 1.00 0.00 N ATOM 553 CA LYS A 37 13.099 3.405 -8.942 1.00 0.00 C ATOM 554 C LYS A 37 14.434 2.800 -9.368 1.00 0.00 C ATOM 555 O LYS A 37 14.643 1.594 -9.261 1.00 0.00 O ATOM 556 CB LYS A 37 12.174 3.731 -10.152 1.00 0.00 C ATOM 557 CG LYS A 37 12.940 3.672 -11.483 1.00 0.00 C ATOM 558 CD LYS A 37 12.011 4.027 -12.642 1.00 0.00 C ATOM 559 CE LYS A 37 12.788 3.925 -13.956 1.00 0.00 C ATOM 560 NZ LYS A 37 11.881 4.237 -15.096 1.00 0.00 N ATOM 0 H LYS A 37 12.994 5.469 -8.593 1.00 0.00 H new ATOM 0 HA LYS A 37 12.564 2.677 -8.332 1.00 0.00 H new ATOM 0 HB2 LYS A 37 11.345 3.024 -10.177 1.00 0.00 H new ATOM 0 HB3 LYS A 37 11.743 4.724 -10.024 1.00 0.00 H new ATOM 0 HG2 LYS A 37 13.782 4.364 -11.457 1.00 0.00 H new ATOM 0 HG3 LYS A 37 13.352 2.674 -11.630 1.00 0.00 H new ATOM 0 HD2 LYS A 37 11.155 3.352 -12.658 1.00 0.00 H new ATOM 0 HD3 LYS A 37 11.619 5.036 -12.514 1.00 0.00 H new ATOM 0 HE2 LYS A 37 13.630 4.617 -13.947 1.00 0.00 H new ATOM 0 HE3 LYS A 37 13.201 2.923 -14.070 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 12.409 4.168 -15.989 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 11.092 3.560 -15.107 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 11.508 5.202 -14.989 1.00 0.00 H new ATOM 574 N GLY A 38 15.340 3.657 -9.810 1.00 0.00 N ATOM 575 CA GLY A 38 16.663 3.208 -10.209 1.00 0.00 C ATOM 576 C GLY A 38 17.438 2.714 -8.995 1.00 0.00 C ATOM 577 O GLY A 38 18.199 1.751 -9.081 1.00 0.00 O ATOM 0 H GLY A 38 15.185 4.661 -9.901 1.00 0.00 H new ATOM 0 HA2 GLY A 38 16.577 2.409 -10.945 1.00 0.00 H new ATOM 0 HA3 GLY A 38 17.204 4.025 -10.687 1.00 0.00 H new ATOM 581 N PHE A 39 17.242 3.388 -7.860 1.00 0.00 N ATOM 582 CA PHE A 39 17.935 3.011 -6.635 1.00 0.00 C ATOM 583 C PHE A 39 17.376 1.715 -6.082 1.00 0.00 C ATOM 584 O PHE A 39 18.120 0.778 -5.789 1.00 0.00 O ATOM 585 CB PHE A 39 17.816 4.126 -5.591 1.00 0.00 C ATOM 586 CG PHE A 39 18.916 3.975 -4.564 1.00 0.00 C ATOM 587 CD1 PHE A 39 20.248 4.177 -4.946 1.00 0.00 C ATOM 588 CD2 PHE A 39 18.612 3.630 -3.241 1.00 0.00 C ATOM 589 CE1 PHE A 39 21.277 4.036 -4.007 1.00 0.00 C ATOM 590 CE2 PHE A 39 19.642 3.489 -2.302 1.00 0.00 C ATOM 591 CZ PHE A 39 20.973 3.691 -2.685 1.00 0.00 C ATOM 0 H PHE A 39 16.616 4.188 -7.767 1.00 0.00 H new ATOM 0 HA PHE A 39 18.989 2.861 -6.870 1.00 0.00 H new ATOM 0 HB2 PHE A 39 17.887 5.100 -6.074 1.00 0.00 H new ATOM 0 HB3 PHE A 39 16.841 4.081 -5.105 1.00 0.00 H new ATOM 0 HD1 PHE A 39 20.482 4.442 -5.967 1.00 0.00 H new ATOM 0 HD2 PHE A 39 17.585 3.473 -2.945 1.00 0.00 H new ATOM 0 HE1 PHE A 39 22.304 4.193 -4.302 1.00 0.00 H new ATOM 0 HE2 PHE A 39 19.409 3.224 -1.281 1.00 0.00 H new ATOM 0 HZ PHE A 39 21.766 3.581 -1.960 1.00 0.00 H new ATOM 601 N LYS A 40 16.064 1.661 -5.957 1.00 0.00 N ATOM 602 CA LYS A 40 15.415 0.465 -5.458 1.00 0.00 C ATOM 603 C LYS A 40 15.665 -0.695 -6.393 1.00 0.00 C ATOM 604 O LYS A 40 15.854 -1.824 -5.950 1.00 0.00 O ATOM 605 CB LYS A 40 13.908 0.695 -5.290 1.00 0.00 C ATOM 606 CG LYS A 40 13.656 1.431 -3.974 1.00 0.00 C ATOM 607 CD LYS A 40 12.188 1.877 -3.880 1.00 0.00 C ATOM 608 CE LYS A 40 11.307 0.709 -3.423 1.00 0.00 C ATOM 609 NZ LYS A 40 11.774 0.225 -2.092 1.00 0.00 N ATOM 0 H LYS A 40 15.431 2.425 -6.192 1.00 0.00 H new ATOM 0 HA LYS A 40 15.837 0.228 -4.482 1.00 0.00 H new ATOM 0 HB2 LYS A 40 13.521 1.278 -6.126 1.00 0.00 H new ATOM 0 HB3 LYS A 40 13.380 -0.258 -5.294 1.00 0.00 H new ATOM 0 HG2 LYS A 40 13.899 0.780 -3.134 1.00 0.00 H new ATOM 0 HG3 LYS A 40 14.311 2.299 -3.905 1.00 0.00 H new ATOM 0 HD2 LYS A 40 12.097 2.707 -3.179 1.00 0.00 H new ATOM 0 HD3 LYS A 40 11.848 2.240 -4.850 1.00 0.00 H new ATOM 0 HE2 LYS A 40 10.266 1.027 -3.362 1.00 0.00 H new ATOM 0 HE3 LYS A 40 11.351 -0.100 -4.152 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 10.962 -0.130 -1.547 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 12.464 -0.542 -2.224 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 12.221 1.009 -1.575 1.00 0.00 H new ATOM 623 N LYS A 41 15.652 -0.426 -7.685 1.00 0.00 N ATOM 624 CA LYS A 41 15.870 -1.490 -8.640 1.00 0.00 C ATOM 625 C LYS A 41 17.254 -2.101 -8.451 1.00 0.00 C ATOM 626 O LYS A 41 17.428 -3.315 -8.558 1.00 0.00 O ATOM 627 CB LYS A 41 15.714 -0.978 -10.075 1.00 0.00 C ATOM 628 CG LYS A 41 15.845 -2.145 -11.056 1.00 0.00 C ATOM 629 CD LYS A 41 15.649 -1.633 -12.483 1.00 0.00 C ATOM 630 CE LYS A 41 15.799 -2.795 -13.468 1.00 0.00 C ATOM 631 NZ LYS A 41 14.728 -3.801 -13.222 1.00 0.00 N ATOM 0 H LYS A 41 15.497 0.498 -8.088 1.00 0.00 H new ATOM 0 HA LYS A 41 15.117 -2.259 -8.465 1.00 0.00 H new ATOM 0 HB2 LYS A 41 14.744 -0.496 -10.196 1.00 0.00 H new ATOM 0 HB3 LYS A 41 16.473 -0.225 -10.287 1.00 0.00 H new ATOM 0 HG2 LYS A 41 16.826 -2.610 -10.956 1.00 0.00 H new ATOM 0 HG3 LYS A 41 15.104 -2.911 -10.828 1.00 0.00 H new ATOM 0 HD2 LYS A 41 14.663 -1.180 -12.586 1.00 0.00 H new ATOM 0 HD3 LYS A 41 16.381 -0.857 -12.706 1.00 0.00 H new ATOM 0 HE2 LYS A 41 15.738 -2.427 -14.492 1.00 0.00 H new ATOM 0 HE3 LYS A 41 16.779 -3.257 -13.354 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 14.611 -4.397 -14.066 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 14.991 -4.397 -12.411 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 13.833 -3.312 -13.017 1.00 0.00 H new ATOM 645 N ALA A 42 18.233 -1.256 -8.155 1.00 0.00 N ATOM 646 CA ALA A 42 19.594 -1.731 -7.935 1.00 0.00 C ATOM 647 C ALA A 42 19.643 -2.578 -6.663 1.00 0.00 C ATOM 648 O ALA A 42 20.385 -3.558 -6.577 1.00 0.00 O ATOM 649 CB ALA A 42 20.560 -0.545 -7.819 1.00 0.00 C ATOM 0 H ALA A 42 18.113 -0.247 -8.062 1.00 0.00 H new ATOM 0 HA ALA A 42 19.899 -2.343 -8.784 1.00 0.00 H new ATOM 0 HB1 ALA A 42 21.572 -0.915 -7.655 1.00 0.00 H new ATOM 0 HB2 ALA A 42 20.532 0.039 -8.739 1.00 0.00 H new ATOM 0 HB3 ALA A 42 20.264 0.085 -6.980 1.00 0.00 H new