USER MOD reduce.3.24.130724 H: found=0, std=0, add=380, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 380 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 Set 1.1: A 24 LYS NZ :NH3+ -158:sc= 0.344 (180deg=0) USER MOD Set 1.2: A 27 GLN : amide:sc= -1.44 K(o=-1.1,f=-2.8!) USER MOD Set 1.3: A 28 TYR OH : rot 30:sc= 0 USER MOD Set 2.1: A 18 SER OG : rot 160:sc= -1.03 USER MOD Set 2.2: A 22 ASN : amide:sc= 0 X(o=-1,f=-1.1) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0.00224 USER MOD Single : A 16 THR OG1 : rot -170:sc= 0.491 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ -157:sc= 1.49 (180deg=1.12) USER MOD Single : A 31 SER OG : rot 180:sc= -0.395 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 THR OG1 : rot 140:sc= -0.829 USER MOD Single : A 37 LYS NZ :NH3+ -125:sc= 1.28 (180deg=-0.115) USER MOD Single : A 39 MET CE :methyl -145:sc= -6.74! (180deg=-9.25!) USER MOD Single : A 45 HIS : no HD1:sc= -2.56 K(o=-2.6,f=-0.23) USER MOD Single : A 46 ASN : amide:sc=-0.00515 X(o=-0.0052,f=-0.0052) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 20 N LYS A 2 0.052 12.159 -0.153 1.00 0.00 N ATOM 21 CA LYS A 2 0.445 11.551 -1.466 1.00 0.00 C ATOM 22 C LYS A 2 1.197 10.229 -1.252 1.00 0.00 C ATOM 23 O LYS A 2 1.658 9.936 -0.161 1.00 0.00 O ATOM 24 CB LYS A 2 1.311 12.524 -2.272 1.00 0.00 C ATOM 25 CG LYS A 2 0.400 13.548 -2.959 1.00 0.00 C ATOM 26 CD LYS A 2 1.130 14.881 -3.140 1.00 0.00 C ATOM 27 CE LYS A 2 1.004 15.723 -1.867 1.00 0.00 C ATOM 28 NZ LYS A 2 0.989 17.174 -2.212 1.00 0.00 N ATOM 0 HA LYS A 2 -0.466 11.344 -2.028 1.00 0.00 H new ATOM 0 HB2 LYS A 2 2.019 13.030 -1.616 1.00 0.00 H new ATOM 0 HB3 LYS A 2 1.896 11.982 -3.015 1.00 0.00 H new ATOM 0 HG2 LYS A 2 0.082 13.167 -3.929 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -0.501 13.698 -2.364 1.00 0.00 H new ATOM 0 HD2 LYS A 2 2.181 14.702 -3.365 1.00 0.00 H new ATOM 0 HD3 LYS A 2 0.710 15.423 -3.988 1.00 0.00 H new ATOM 0 HE2 LYS A 2 0.090 15.458 -1.335 1.00 0.00 H new ATOM 0 HE3 LYS A 2 1.836 15.509 -1.196 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 0.903 17.737 -1.342 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 1.873 17.424 -2.700 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 0.181 17.374 -2.835 1.00 0.00 H new ATOM 42 N LEU A 3 1.315 9.449 -2.302 1.00 0.00 N ATOM 43 CA LEU A 3 2.022 8.128 -2.261 1.00 0.00 C ATOM 44 C LEU A 3 3.473 8.319 -1.806 1.00 0.00 C ATOM 45 O LEU A 3 3.952 7.556 -0.988 1.00 0.00 O ATOM 46 CB LEU A 3 2.025 7.505 -3.663 1.00 0.00 C ATOM 47 CG LEU A 3 1.558 6.048 -3.596 1.00 0.00 C ATOM 48 CD1 LEU A 3 1.430 5.487 -5.011 1.00 0.00 C ATOM 49 CD2 LEU A 3 2.569 5.201 -2.815 1.00 0.00 C ATOM 0 H LEU A 3 0.936 9.684 -3.219 1.00 0.00 H new ATOM 0 HA LEU A 3 1.503 7.475 -1.560 1.00 0.00 H new ATOM 0 HB2 LEU A 3 1.370 8.074 -4.323 1.00 0.00 H new ATOM 0 HB3 LEU A 3 3.027 7.554 -4.088 1.00 0.00 H new ATOM 0 HG LEU A 3 0.593 6.013 -3.091 1.00 0.00 H new ATOM 0 HD11 LEU A 3 1.098 4.450 -4.963 1.00 0.00 H new ATOM 0 HD12 LEU A 3 0.703 6.075 -5.571 1.00 0.00 H new ATOM 0 HD13 LEU A 3 2.398 5.535 -5.510 1.00 0.00 H new ATOM 0 HD21 LEU A 3 2.224 4.168 -2.775 1.00 0.00 H new ATOM 0 HD22 LEU A 3 3.538 5.241 -3.312 1.00 0.00 H new ATOM 0 HD23 LEU A 3 2.664 5.591 -1.802 1.00 0.00 H new ATOM 61 N ASP A 4 4.141 9.324 -2.331 1.00 0.00 N ATOM 62 CA ASP A 4 5.562 9.610 -1.958 1.00 0.00 C ATOM 63 C ASP A 4 5.664 9.929 -0.460 1.00 0.00 C ATOM 64 O ASP A 4 6.606 9.506 0.183 1.00 0.00 O ATOM 65 CB ASP A 4 6.099 10.787 -2.785 1.00 0.00 C ATOM 66 CG ASP A 4 7.574 10.541 -3.119 1.00 0.00 C ATOM 67 OD1 ASP A 4 8.416 10.896 -2.309 1.00 0.00 O ATOM 68 OD2 ASP A 4 7.834 9.999 -4.182 1.00 0.00 O ATOM 0 H ASP A 4 3.749 9.970 -3.017 1.00 0.00 H new ATOM 0 HA ASP A 4 6.164 8.726 -2.170 1.00 0.00 H new ATOM 0 HB2 ASP A 4 5.520 10.896 -3.702 1.00 0.00 H new ATOM 0 HB3 ASP A 4 5.991 11.717 -2.227 1.00 0.00 H new ATOM 73 N GLU A 5 4.703 10.651 0.081 1.00 0.00 N ATOM 74 CA GLU A 5 4.683 11.017 1.527 1.00 0.00 C ATOM 75 C GLU A 5 4.569 9.732 2.351 1.00 0.00 C ATOM 76 O GLU A 5 5.360 9.501 3.243 1.00 0.00 O ATOM 77 CB GLU A 5 3.537 12.017 1.730 1.00 0.00 C ATOM 78 CG GLU A 5 2.394 11.555 2.642 1.00 0.00 C ATOM 79 CD GLU A 5 1.961 12.702 3.567 1.00 0.00 C ATOM 80 OE1 GLU A 5 1.287 13.602 3.097 1.00 0.00 O ATOM 81 OE2 GLU A 5 2.311 12.662 4.735 1.00 0.00 O ATOM 0 H GLU A 5 3.907 11.010 -0.446 1.00 0.00 H new ATOM 0 HA GLU A 5 5.596 11.507 1.865 1.00 0.00 H new ATOM 0 HB2 GLU A 5 3.953 12.937 2.140 1.00 0.00 H new ATOM 0 HB3 GLU A 5 3.119 12.263 0.754 1.00 0.00 H new ATOM 0 HG2 GLU A 5 1.548 11.224 2.039 1.00 0.00 H new ATOM 0 HG3 GLU A 5 2.715 10.700 3.236 1.00 0.00 H new ATOM 88 N ILE A 6 3.594 8.918 2.023 1.00 0.00 N ATOM 89 CA ILE A 6 3.336 7.614 2.707 1.00 0.00 C ATOM 90 C ILE A 6 4.543 6.685 2.488 1.00 0.00 C ATOM 91 O ILE A 6 4.887 5.915 3.368 1.00 0.00 O ATOM 92 CB ILE A 6 2.047 7.033 2.105 1.00 0.00 C ATOM 93 CG1 ILE A 6 0.900 7.986 2.467 1.00 0.00 C ATOM 94 CG2 ILE A 6 1.759 5.630 2.646 1.00 0.00 C ATOM 95 CD1 ILE A 6 -0.447 7.420 2.024 1.00 0.00 C ATOM 0 H ILE A 6 2.935 9.118 1.270 1.00 0.00 H new ATOM 0 HA ILE A 6 3.208 7.733 3.783 1.00 0.00 H new ATOM 0 HB ILE A 6 2.154 6.942 1.024 1.00 0.00 H new ATOM 0 HG12 ILE A 6 0.890 8.155 3.544 1.00 0.00 H new ATOM 0 HG13 ILE A 6 1.064 8.954 1.994 1.00 0.00 H new ATOM 0 HG21 ILE A 6 0.840 5.249 2.199 1.00 0.00 H new ATOM 0 HG22 ILE A 6 2.587 4.966 2.395 1.00 0.00 H new ATOM 0 HG23 ILE A 6 1.645 5.674 3.729 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -1.241 8.117 2.294 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -0.443 7.275 0.944 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -0.620 6.464 2.518 1.00 0.00 H new ATOM 107 N ALA A 7 5.171 6.769 1.333 1.00 0.00 N ATOM 108 CA ALA A 7 6.362 5.923 1.008 1.00 0.00 C ATOM 109 C ALA A 7 7.553 6.403 1.844 1.00 0.00 C ATOM 110 O ALA A 7 8.275 5.585 2.382 1.00 0.00 O ATOM 111 CB ALA A 7 6.713 6.035 -0.478 1.00 0.00 C ATOM 0 H ALA A 7 4.897 7.407 0.586 1.00 0.00 H new ATOM 0 HA ALA A 7 6.132 4.882 1.235 1.00 0.00 H new ATOM 0 HB1 ALA A 7 7.581 5.413 -0.695 1.00 0.00 H new ATOM 0 HB2 ALA A 7 5.867 5.699 -1.078 1.00 0.00 H new ATOM 0 HB3 ALA A 7 6.941 7.073 -0.721 1.00 0.00 H new ATOM 117 N ARG A 8 7.741 7.701 1.952 1.00 0.00 N ATOM 118 CA ARG A 8 8.868 8.279 2.749 1.00 0.00 C ATOM 119 C ARG A 8 8.592 8.043 4.240 1.00 0.00 C ATOM 120 O ARG A 8 9.471 7.609 4.963 1.00 0.00 O ATOM 121 CB ARG A 8 8.999 9.780 2.465 1.00 0.00 C ATOM 122 CG ARG A 8 9.627 9.982 1.083 1.00 0.00 C ATOM 123 CD ARG A 8 9.748 11.477 0.768 1.00 0.00 C ATOM 124 NE ARG A 8 11.171 11.911 0.906 1.00 0.00 N ATOM 125 CZ ARG A 8 11.998 11.798 -0.101 1.00 0.00 C ATOM 126 NH1 ARG A 8 11.947 12.664 -1.080 1.00 0.00 N ATOM 127 NH2 ARG A 8 12.863 10.816 -0.118 1.00 0.00 N ATOM 0 H ARG A 8 7.143 8.398 1.508 1.00 0.00 H new ATOM 0 HA ARG A 8 9.803 7.795 2.469 1.00 0.00 H new ATOM 0 HB2 ARG A 8 8.019 10.256 2.505 1.00 0.00 H new ATOM 0 HB3 ARG A 8 9.615 10.254 3.229 1.00 0.00 H new ATOM 0 HG2 ARG A 8 10.612 9.516 1.052 1.00 0.00 H new ATOM 0 HG3 ARG A 8 9.018 9.491 0.324 1.00 0.00 H new ATOM 0 HD2 ARG A 8 9.395 11.674 -0.244 1.00 0.00 H new ATOM 0 HD3 ARG A 8 9.116 12.053 1.444 1.00 0.00 H new ATOM 0 HE ARG A 8 11.500 12.298 1.791 1.00 0.00 H new ATOM 0 HH11 ARG A 8 11.265 13.422 -1.055 1.00 0.00 H new ATOM 0 HH12 ARG A 8 12.589 12.581 -1.868 1.00 0.00 H new ATOM 0 HH21 ARG A 8 12.889 10.146 0.650 1.00 0.00 H new ATOM 0 HH22 ARG A 8 13.511 10.721 -0.900 1.00 0.00 H new ATOM 141 N LEU A 9 7.383 8.320 4.679 1.00 0.00 N ATOM 142 CA LEU A 9 6.962 8.134 6.101 1.00 0.00 C ATOM 143 C LEU A 9 7.094 6.647 6.463 1.00 0.00 C ATOM 144 O LEU A 9 7.561 6.320 7.538 1.00 0.00 O ATOM 145 CB LEU A 9 5.502 8.579 6.241 1.00 0.00 C ATOM 146 CG LEU A 9 5.405 10.058 6.630 1.00 0.00 C ATOM 147 CD1 LEU A 9 3.948 10.511 6.525 1.00 0.00 C ATOM 148 CD2 LEU A 9 5.893 10.261 8.069 1.00 0.00 C ATOM 0 H LEU A 9 6.643 8.683 4.078 1.00 0.00 H new ATOM 0 HA LEU A 9 7.588 8.726 6.769 1.00 0.00 H new ATOM 0 HB2 LEU A 9 4.977 8.413 5.300 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.005 7.969 6.995 1.00 0.00 H new ATOM 0 HG LEU A 9 6.029 10.645 5.956 1.00 0.00 H new ATOM 0 HD11 LEU A 9 3.873 11.563 6.801 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.599 10.379 5.501 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.332 9.915 7.198 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.819 11.316 8.333 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.276 9.673 8.749 1.00 0.00 H new ATOM 0 HD23 LEU A 9 6.931 9.939 8.150 1.00 0.00 H new ATOM 160 N ALA A 10 6.692 5.768 5.569 1.00 0.00 N ATOM 161 CA ALA A 10 6.778 4.292 5.800 1.00 0.00 C ATOM 162 C ALA A 10 8.251 3.869 5.710 1.00 0.00 C ATOM 163 O ALA A 10 8.731 3.120 6.543 1.00 0.00 O ATOM 164 CB ALA A 10 5.985 3.555 4.718 1.00 0.00 C ATOM 0 H ALA A 10 6.297 6.025 4.664 1.00 0.00 H new ATOM 0 HA ALA A 10 6.369 4.048 6.780 1.00 0.00 H new ATOM 0 HB1 ALA A 10 6.049 2.480 4.888 1.00 0.00 H new ATOM 0 HB2 ALA A 10 4.941 3.867 4.756 1.00 0.00 H new ATOM 0 HB3 ALA A 10 6.399 3.792 3.738 1.00 0.00 H new ATOM 170 N GLY A 11 8.942 4.362 4.703 1.00 0.00 N ATOM 171 CA GLY A 11 10.385 4.058 4.475 1.00 0.00 C ATOM 172 C GLY A 11 10.640 3.201 3.229 1.00 0.00 C ATOM 173 O GLY A 11 11.551 2.391 3.252 1.00 0.00 O ATOM 0 H GLY A 11 8.541 4.988 4.005 1.00 0.00 H new ATOM 0 HA2 GLY A 11 10.935 4.994 4.381 1.00 0.00 H new ATOM 0 HA3 GLY A 11 10.782 3.542 5.349 1.00 0.00 H new ATOM 177 N VAL A 12 9.883 3.361 2.169 1.00 0.00 N ATOM 178 CA VAL A 12 10.097 2.553 0.919 1.00 0.00 C ATOM 179 C VAL A 12 10.209 3.478 -0.309 1.00 0.00 C ATOM 180 O VAL A 12 10.780 4.550 -0.201 1.00 0.00 O ATOM 181 CB VAL A 12 9.009 1.473 0.738 1.00 0.00 C ATOM 182 CG1 VAL A 12 8.941 0.563 1.955 1.00 0.00 C ATOM 183 CG2 VAL A 12 7.609 2.056 0.500 1.00 0.00 C ATOM 0 H VAL A 12 9.113 4.027 2.114 1.00 0.00 H new ATOM 0 HA VAL A 12 11.042 2.019 1.020 1.00 0.00 H new ATOM 0 HB VAL A 12 9.302 0.913 -0.150 1.00 0.00 H new ATOM 0 HG11 VAL A 12 8.167 -0.190 1.804 1.00 0.00 H new ATOM 0 HG12 VAL A 12 9.903 0.071 2.096 1.00 0.00 H new ATOM 0 HG13 VAL A 12 8.704 1.155 2.839 1.00 0.00 H new ATOM 0 HG21 VAL A 12 6.892 1.244 0.381 1.00 0.00 H new ATOM 0 HG22 VAL A 12 7.322 2.672 1.352 1.00 0.00 H new ATOM 0 HG23 VAL A 12 7.618 2.667 -0.403 1.00 0.00 H new ATOM 193 N SER A 13 9.686 3.090 -1.455 1.00 0.00 N ATOM 194 CA SER A 13 9.748 3.927 -2.689 1.00 0.00 C ATOM 195 C SER A 13 8.327 4.197 -3.203 1.00 0.00 C ATOM 196 O SER A 13 7.344 3.732 -2.647 1.00 0.00 O ATOM 197 CB SER A 13 10.585 3.210 -3.756 1.00 0.00 C ATOM 198 OG SER A 13 11.304 4.176 -4.513 1.00 0.00 O ATOM 0 H SER A 13 9.206 2.199 -1.582 1.00 0.00 H new ATOM 0 HA SER A 13 10.221 4.882 -2.461 1.00 0.00 H new ATOM 0 HB2 SER A 13 11.277 2.512 -3.284 1.00 0.00 H new ATOM 0 HB3 SER A 13 9.938 2.625 -4.410 1.00 0.00 H new ATOM 0 HG SER A 13 11.842 3.723 -5.195 1.00 0.00 H new ATOM 204 N ARG A 14 8.248 4.960 -4.268 1.00 0.00 N ATOM 205 CA ARG A 14 6.965 5.358 -4.931 1.00 0.00 C ATOM 206 C ARG A 14 5.946 4.212 -5.028 1.00 0.00 C ATOM 207 O ARG A 14 4.837 4.363 -4.548 1.00 0.00 O ATOM 208 CB ARG A 14 7.279 5.887 -6.336 1.00 0.00 C ATOM 209 CG ARG A 14 6.814 7.339 -6.484 1.00 0.00 C ATOM 210 CD ARG A 14 5.292 7.411 -6.649 1.00 0.00 C ATOM 211 NE ARG A 14 4.788 8.649 -5.983 1.00 0.00 N ATOM 212 CZ ARG A 14 4.507 9.714 -6.687 1.00 0.00 C ATOM 213 NH1 ARG A 14 5.475 10.520 -7.048 1.00 0.00 N ATOM 214 NH2 ARG A 14 3.264 9.963 -7.022 1.00 0.00 N ATOM 0 H ARG A 14 9.073 5.344 -4.729 1.00 0.00 H new ATOM 0 HA ARG A 14 6.505 6.128 -4.311 1.00 0.00 H new ATOM 0 HB2 ARG A 14 8.351 5.822 -6.523 1.00 0.00 H new ATOM 0 HB3 ARG A 14 6.787 5.264 -7.083 1.00 0.00 H new ATOM 0 HG2 ARG A 14 7.117 7.913 -5.608 1.00 0.00 H new ATOM 0 HG3 ARG A 14 7.299 7.795 -7.347 1.00 0.00 H new ATOM 0 HD2 ARG A 14 5.028 7.418 -7.707 1.00 0.00 H new ATOM 0 HD3 ARG A 14 4.824 6.530 -6.210 1.00 0.00 H new ATOM 0 HE ARG A 14 4.662 8.664 -4.971 1.00 0.00 H new ATOM 0 HH11 ARG A 14 6.437 10.314 -6.780 1.00 0.00 H new ATOM 0 HH12 ARG A 14 5.266 11.354 -7.597 1.00 0.00 H new ATOM 0 HH21 ARG A 14 2.521 9.327 -6.733 1.00 0.00 H new ATOM 0 HH22 ARG A 14 3.040 10.793 -7.571 1.00 0.00 H new ATOM 228 N THR A 15 6.290 3.098 -5.636 1.00 0.00 N ATOM 229 CA THR A 15 5.323 1.964 -5.759 1.00 0.00 C ATOM 230 C THR A 15 5.412 0.965 -4.607 1.00 0.00 C ATOM 231 O THR A 15 4.404 0.368 -4.280 1.00 0.00 O ATOM 232 CB THR A 15 5.475 1.172 -7.060 1.00 0.00 C ATOM 233 OG1 THR A 15 6.535 1.656 -7.876 1.00 0.00 O ATOM 234 CG2 THR A 15 4.157 1.240 -7.822 1.00 0.00 C ATOM 0 H THR A 15 7.205 2.928 -6.054 1.00 0.00 H new ATOM 0 HA THR A 15 4.354 2.462 -5.743 1.00 0.00 H new ATOM 0 HB THR A 15 5.725 0.142 -6.805 1.00 0.00 H new ATOM 0 HG1 THR A 15 6.592 1.117 -8.692 1.00 0.00 H new ATOM 0 HG21 THR A 15 4.246 0.681 -8.753 1.00 0.00 H new ATOM 0 HG22 THR A 15 3.362 0.808 -7.214 1.00 0.00 H new ATOM 0 HG23 THR A 15 3.919 2.280 -8.045 1.00 0.00 H new ATOM 242 N THR A 16 6.564 0.781 -4.010 1.00 0.00 N ATOM 243 CA THR A 16 6.713 -0.185 -2.877 1.00 0.00 C ATOM 244 C THR A 16 5.702 0.143 -1.786 1.00 0.00 C ATOM 245 O THR A 16 5.123 -0.751 -1.198 1.00 0.00 O ATOM 246 CB THR A 16 8.114 -0.216 -2.263 1.00 0.00 C ATOM 247 OG1 THR A 16 9.006 0.687 -2.916 1.00 0.00 O ATOM 248 CG2 THR A 16 8.636 -1.658 -2.295 1.00 0.00 C ATOM 0 H THR A 16 7.423 1.269 -4.265 1.00 0.00 H new ATOM 0 HA THR A 16 6.534 -1.173 -3.301 1.00 0.00 H new ATOM 0 HB THR A 16 8.056 0.122 -1.228 1.00 0.00 H new ATOM 0 HG1 THR A 16 9.921 0.526 -2.604 1.00 0.00 H new ATOM 0 HG21 THR A 16 9.635 -1.693 -1.860 1.00 0.00 H new ATOM 0 HG22 THR A 16 7.967 -2.300 -1.721 1.00 0.00 H new ATOM 0 HG23 THR A 16 8.677 -2.007 -3.327 1.00 0.00 H new ATOM 256 N ALA A 17 5.494 1.410 -1.540 1.00 0.00 N ATOM 257 CA ALA A 17 4.510 1.832 -0.503 1.00 0.00 C ATOM 258 C ALA A 17 3.134 1.517 -1.095 1.00 0.00 C ATOM 259 O ALA A 17 2.289 0.991 -0.395 1.00 0.00 O ATOM 260 CB ALA A 17 4.687 3.315 -0.173 1.00 0.00 C ATOM 0 H ALA A 17 5.969 2.176 -2.018 1.00 0.00 H new ATOM 0 HA ALA A 17 4.644 1.307 0.443 1.00 0.00 H new ATOM 0 HB1 ALA A 17 3.961 3.608 0.586 1.00 0.00 H new ATOM 0 HB2 ALA A 17 5.695 3.486 0.204 1.00 0.00 H new ATOM 0 HB3 ALA A 17 4.531 3.909 -1.073 1.00 0.00 H new ATOM 266 N SER A 18 2.946 1.814 -2.368 1.00 0.00 N ATOM 267 CA SER A 18 1.671 1.548 -3.108 1.00 0.00 C ATOM 268 C SER A 18 1.275 0.071 -2.951 1.00 0.00 C ATOM 269 O SER A 18 0.097 -0.238 -2.911 1.00 0.00 O ATOM 270 CB SER A 18 1.885 1.838 -4.595 1.00 0.00 C ATOM 271 OG SER A 18 0.663 2.284 -5.167 1.00 0.00 O ATOM 0 H SER A 18 3.665 2.251 -2.945 1.00 0.00 H new ATOM 0 HA SER A 18 0.884 2.185 -2.705 1.00 0.00 H new ATOM 0 HB2 SER A 18 2.657 2.597 -4.722 1.00 0.00 H new ATOM 0 HB3 SER A 18 2.233 0.940 -5.106 1.00 0.00 H new ATOM 0 HG SER A 18 0.848 2.766 -6.000 1.00 0.00 H new ATOM 277 N TYR A 19 2.251 -0.811 -2.850 1.00 0.00 N ATOM 278 CA TYR A 19 2.017 -2.275 -2.676 1.00 0.00 C ATOM 279 C TYR A 19 1.177 -2.417 -1.409 1.00 0.00 C ATOM 280 O TYR A 19 0.159 -3.083 -1.391 1.00 0.00 O ATOM 281 CB TYR A 19 3.353 -2.975 -2.417 1.00 0.00 C ATOM 282 CG TYR A 19 4.308 -2.911 -3.596 1.00 0.00 C ATOM 283 CD1 TYR A 19 3.932 -2.357 -4.830 1.00 0.00 C ATOM 284 CD2 TYR A 19 5.598 -3.425 -3.442 1.00 0.00 C ATOM 285 CE1 TYR A 19 4.834 -2.315 -5.895 1.00 0.00 C ATOM 286 CE2 TYR A 19 6.504 -3.385 -4.507 1.00 0.00 C ATOM 287 CZ TYR A 19 6.125 -2.831 -5.736 1.00 0.00 C ATOM 288 OH TYR A 19 7.020 -2.794 -6.786 1.00 0.00 O ATOM 0 H TYR A 19 3.238 -0.556 -2.884 1.00 0.00 H new ATOM 0 HA TYR A 19 1.539 -2.704 -3.556 1.00 0.00 H new ATOM 0 HB2 TYR A 19 3.830 -2.521 -1.548 1.00 0.00 H new ATOM 0 HB3 TYR A 19 3.165 -4.019 -2.168 1.00 0.00 H new ATOM 0 HD1 TYR A 19 2.936 -1.960 -4.957 1.00 0.00 H new ATOM 0 HD2 TYR A 19 5.897 -3.855 -2.497 1.00 0.00 H new ATOM 0 HE1 TYR A 19 4.536 -1.885 -6.840 1.00 0.00 H new ATOM 0 HE2 TYR A 19 7.500 -3.783 -4.381 1.00 0.00 H new ATOM 0 HH TYR A 19 7.870 -3.192 -6.505 1.00 0.00 H new ATOM 298 N VAL A 20 1.646 -1.760 -0.374 1.00 0.00 N ATOM 299 CA VAL A 20 0.967 -1.768 0.943 1.00 0.00 C ATOM 300 C VAL A 20 -0.362 -0.996 0.865 1.00 0.00 C ATOM 301 O VAL A 20 -1.376 -1.494 1.319 1.00 0.00 O ATOM 302 CB VAL A 20 1.893 -1.158 2.000 1.00 0.00 C ATOM 303 CG1 VAL A 20 1.104 -0.657 3.210 1.00 0.00 C ATOM 304 CG2 VAL A 20 2.905 -2.208 2.462 1.00 0.00 C ATOM 0 H VAL A 20 2.500 -1.203 -0.399 1.00 0.00 H new ATOM 0 HA VAL A 20 0.741 -2.796 1.226 1.00 0.00 H new ATOM 0 HB VAL A 20 2.407 -0.310 1.548 1.00 0.00 H new ATOM 0 HG11 VAL A 20 1.791 -0.230 3.941 1.00 0.00 H new ATOM 0 HG12 VAL A 20 0.394 0.106 2.891 1.00 0.00 H new ATOM 0 HG13 VAL A 20 0.564 -1.489 3.662 1.00 0.00 H new ATOM 0 HG21 VAL A 20 3.563 -1.773 3.214 1.00 0.00 H new ATOM 0 HG22 VAL A 20 2.376 -3.059 2.891 1.00 0.00 H new ATOM 0 HG23 VAL A 20 3.498 -2.542 1.610 1.00 0.00 H new ATOM 314 N ILE A 21 -0.345 0.198 0.301 1.00 0.00 N ATOM 315 CA ILE A 21 -1.563 1.058 0.162 1.00 0.00 C ATOM 316 C ILE A 21 -2.688 0.267 -0.517 1.00 0.00 C ATOM 317 O ILE A 21 -3.816 0.268 -0.059 1.00 0.00 O ATOM 318 CB ILE A 21 -1.258 2.294 -0.689 1.00 0.00 C ATOM 319 CG1 ILE A 21 -0.016 3.004 -0.138 1.00 0.00 C ATOM 320 CG2 ILE A 21 -2.461 3.234 -0.642 1.00 0.00 C ATOM 321 CD1 ILE A 21 0.044 4.485 -0.519 1.00 0.00 C ATOM 0 H ILE A 21 0.500 0.622 -0.081 1.00 0.00 H new ATOM 0 HA ILE A 21 -1.871 1.370 1.160 1.00 0.00 H new ATOM 0 HB ILE A 21 -1.065 1.998 -1.720 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -0.004 2.913 0.948 1.00 0.00 H new ATOM 0 HG13 ILE A 21 0.877 2.502 -0.510 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -2.255 4.119 -1.245 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -3.339 2.722 -1.037 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -2.649 3.533 0.389 1.00 0.00 H new ATOM 0 HD11 ILE A 21 0.945 4.932 -0.100 1.00 0.00 H new ATOM 0 HD12 ILE A 21 0.062 4.581 -1.605 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -0.833 4.998 -0.124 1.00 0.00 H new ATOM 333 N ASN A 22 -2.354 -0.398 -1.599 1.00 0.00 N ATOM 334 CA ASN A 22 -3.332 -1.220 -2.373 1.00 0.00 C ATOM 335 C ASN A 22 -3.601 -2.575 -1.694 1.00 0.00 C ATOM 336 O ASN A 22 -4.558 -3.235 -2.060 1.00 0.00 O ATOM 337 CB ASN A 22 -2.756 -1.461 -3.774 1.00 0.00 C ATOM 338 CG ASN A 22 -3.288 -0.414 -4.757 1.00 0.00 C ATOM 339 OD1 ASN A 22 -4.473 -0.350 -5.012 1.00 0.00 O ATOM 340 ND2 ASN A 22 -2.464 0.422 -5.328 1.00 0.00 N ATOM 0 H ASN A 22 -1.411 -0.402 -1.987 1.00 0.00 H new ATOM 0 HA ASN A 22 -4.278 -0.681 -2.424 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -1.667 -1.417 -3.739 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -3.023 -2.460 -4.117 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -2.818 1.121 -5.982 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -1.466 0.377 -5.121 1.00 0.00 H new ATOM 347 N GLY A 23 -2.791 -2.993 -0.742 1.00 0.00 N ATOM 348 CA GLY A 23 -2.977 -4.299 -0.038 1.00 0.00 C ATOM 349 C GLY A 23 -2.504 -5.438 -0.951 1.00 0.00 C ATOM 350 O GLY A 23 -3.048 -6.524 -0.905 1.00 0.00 O ATOM 0 H GLY A 23 -1.984 -2.460 -0.418 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.413 -4.306 0.894 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.026 -4.438 0.223 1.00 0.00 H new ATOM 354 N LYS A 24 -1.506 -5.181 -1.767 1.00 0.00 N ATOM 355 CA LYS A 24 -0.935 -6.177 -2.719 1.00 0.00 C ATOM 356 C LYS A 24 0.530 -6.512 -2.401 1.00 0.00 C ATOM 357 O LYS A 24 1.223 -7.042 -3.251 1.00 0.00 O ATOM 358 CB LYS A 24 -1.001 -5.520 -4.085 1.00 0.00 C ATOM 359 CG LYS A 24 -2.273 -5.928 -4.832 1.00 0.00 C ATOM 360 CD LYS A 24 -2.753 -4.777 -5.719 1.00 0.00 C ATOM 361 CE LYS A 24 -3.580 -5.320 -6.892 1.00 0.00 C ATOM 362 NZ LYS A 24 -2.700 -5.633 -8.057 1.00 0.00 N ATOM 0 H LYS A 24 -1.045 -4.272 -1.808 1.00 0.00 H new ATOM 0 HA LYS A 24 -1.493 -7.111 -2.661 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -0.974 -4.436 -3.972 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -0.126 -5.802 -4.670 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -2.079 -6.811 -5.441 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -3.052 -6.198 -4.119 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -3.354 -4.082 -5.132 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -1.897 -4.218 -6.096 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -4.115 -6.218 -6.582 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -4.332 -4.587 -7.184 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -3.267 -5.636 -8.929 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -1.953 -4.913 -8.131 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -2.266 -6.569 -7.923 1.00 0.00 H new ATOM 376 N ALA A 25 0.993 -6.212 -1.211 1.00 0.00 N ATOM 377 CA ALA A 25 2.404 -6.488 -0.787 1.00 0.00 C ATOM 378 C ALA A 25 2.873 -7.882 -1.231 1.00 0.00 C ATOM 379 O ALA A 25 3.894 -7.988 -1.892 1.00 0.00 O ATOM 380 CB ALA A 25 2.513 -6.362 0.734 1.00 0.00 C ATOM 0 H ALA A 25 0.427 -5.769 -0.487 1.00 0.00 H new ATOM 0 HA ALA A 25 3.050 -5.755 -1.270 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.539 -6.563 1.043 1.00 0.00 H new ATOM 0 HB2 ALA A 25 2.234 -5.353 1.036 1.00 0.00 H new ATOM 0 HB3 ALA A 25 1.844 -7.081 1.207 1.00 0.00 H new ATOM 386 N LYS A 26 2.130 -8.912 -0.877 1.00 0.00 N ATOM 387 CA LYS A 26 2.448 -10.324 -1.238 1.00 0.00 C ATOM 388 C LYS A 26 2.524 -10.487 -2.768 1.00 0.00 C ATOM 389 O LYS A 26 3.334 -11.259 -3.246 1.00 0.00 O ATOM 390 CB LYS A 26 1.363 -11.241 -0.656 1.00 0.00 C ATOM 391 CG LYS A 26 1.860 -11.958 0.607 1.00 0.00 C ATOM 392 CD LYS A 26 1.208 -11.347 1.853 1.00 0.00 C ATOM 393 CE LYS A 26 1.378 -12.282 3.060 1.00 0.00 C ATOM 394 NZ LYS A 26 1.449 -11.487 4.322 1.00 0.00 N ATOM 0 H LYS A 26 1.277 -8.816 -0.326 1.00 0.00 H new ATOM 0 HA LYS A 26 3.419 -10.595 -0.823 1.00 0.00 H new ATOM 0 HB2 LYS A 26 0.476 -10.654 -0.419 1.00 0.00 H new ATOM 0 HB3 LYS A 26 1.067 -11.978 -1.403 1.00 0.00 H new ATOM 0 HG2 LYS A 26 1.624 -13.020 0.548 1.00 0.00 H new ATOM 0 HG3 LYS A 26 2.945 -11.876 0.678 1.00 0.00 H new ATOM 0 HD2 LYS A 26 1.659 -10.378 2.069 1.00 0.00 H new ATOM 0 HD3 LYS A 26 0.148 -11.171 1.668 1.00 0.00 H new ATOM 0 HE2 LYS A 26 0.543 -12.981 3.108 1.00 0.00 H new ATOM 0 HE3 LYS A 26 2.285 -12.876 2.944 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 1.937 -12.041 5.054 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 1.973 -10.606 4.148 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 0.486 -11.260 4.644 1.00 0.00 H new ATOM 408 N GLN A 27 1.706 -9.775 -3.515 1.00 0.00 N ATOM 409 CA GLN A 27 1.699 -9.849 -5.015 1.00 0.00 C ATOM 410 C GLN A 27 3.034 -9.365 -5.586 1.00 0.00 C ATOM 411 O GLN A 27 3.562 -9.940 -6.519 1.00 0.00 O ATOM 412 CB GLN A 27 0.666 -8.880 -5.604 1.00 0.00 C ATOM 413 CG GLN A 27 -0.719 -9.098 -4.998 1.00 0.00 C ATOM 414 CD GLN A 27 -1.774 -9.221 -6.101 1.00 0.00 C ATOM 415 OE1 GLN A 27 -1.888 -8.379 -6.974 1.00 0.00 O ATOM 416 NE2 GLN A 27 -2.570 -10.253 -6.100 1.00 0.00 N ATOM 0 H GLN A 27 1.021 -9.124 -3.131 1.00 0.00 H new ATOM 0 HA GLN A 27 1.487 -10.888 -5.267 1.00 0.00 H new ATOM 0 HB2 GLN A 27 0.985 -7.853 -5.424 1.00 0.00 H new ATOM 0 HB3 GLN A 27 0.616 -9.013 -6.685 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -0.717 -10.000 -4.386 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -0.969 -8.267 -4.339 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -2.483 -10.964 -5.374 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -3.280 -10.350 -6.826 1.00 0.00 H new ATOM 425 N TYR A 28 3.541 -8.296 -5.020 1.00 0.00 N ATOM 426 CA TYR A 28 4.813 -7.673 -5.453 1.00 0.00 C ATOM 427 C TYR A 28 5.997 -8.416 -4.815 1.00 0.00 C ATOM 428 O TYR A 28 6.368 -9.458 -5.325 1.00 0.00 O ATOM 429 CB TYR A 28 4.665 -6.198 -5.053 1.00 0.00 C ATOM 430 CG TYR A 28 3.478 -5.566 -5.756 1.00 0.00 C ATOM 431 CD1 TYR A 28 3.413 -5.547 -7.153 1.00 0.00 C ATOM 432 CD2 TYR A 28 2.440 -4.991 -5.012 1.00 0.00 C ATOM 433 CE1 TYR A 28 2.323 -4.958 -7.804 1.00 0.00 C ATOM 434 CE2 TYR A 28 1.351 -4.403 -5.662 1.00 0.00 C ATOM 435 CZ TYR A 28 1.288 -4.384 -7.059 1.00 0.00 C ATOM 436 OH TYR A 28 0.211 -3.801 -7.697 1.00 0.00 O ATOM 0 H TYR A 28 3.095 -7.815 -4.239 1.00 0.00 H new ATOM 0 HA TYR A 28 5.017 -7.735 -6.522 1.00 0.00 H new ATOM 0 HB2 TYR A 28 4.538 -6.120 -3.973 1.00 0.00 H new ATOM 0 HB3 TYR A 28 5.575 -5.655 -5.307 1.00 0.00 H new ATOM 0 HD1 TYR A 28 4.209 -5.990 -7.733 1.00 0.00 H new ATOM 0 HD2 TYR A 28 2.481 -5.002 -3.933 1.00 0.00 H new ATOM 0 HE1 TYR A 28 2.281 -4.947 -8.883 1.00 0.00 H new ATOM 0 HE2 TYR A 28 0.554 -3.961 -5.082 1.00 0.00 H new ATOM 0 HH TYR A 28 0.056 -4.250 -8.554 1.00 0.00 H new ATOM 446 N ARG A 29 6.570 -7.916 -3.741 1.00 0.00 N ATOM 447 CA ARG A 29 7.723 -8.578 -3.051 1.00 0.00 C ATOM 448 C ARG A 29 7.927 -8.026 -1.629 1.00 0.00 C ATOM 449 O ARG A 29 9.041 -7.877 -1.152 1.00 0.00 O ATOM 450 CB ARG A 29 8.994 -8.443 -3.904 1.00 0.00 C ATOM 451 CG ARG A 29 9.252 -9.737 -4.680 1.00 0.00 C ATOM 452 CD ARG A 29 10.641 -9.686 -5.322 1.00 0.00 C ATOM 453 NE ARG A 29 10.614 -8.758 -6.492 1.00 0.00 N ATOM 454 CZ ARG A 29 11.061 -9.150 -7.656 1.00 0.00 C ATOM 455 NH1 ARG A 29 10.279 -9.834 -8.454 1.00 0.00 N ATOM 456 NH2 ARG A 29 12.284 -8.853 -8.011 1.00 0.00 N ATOM 0 H ARG A 29 6.272 -7.045 -3.302 1.00 0.00 H new ATOM 0 HA ARG A 29 7.496 -9.639 -2.941 1.00 0.00 H new ATOM 0 HB2 ARG A 29 8.888 -7.610 -4.598 1.00 0.00 H new ATOM 0 HB3 ARG A 29 9.847 -8.218 -3.264 1.00 0.00 H new ATOM 0 HG2 ARG A 29 9.182 -10.594 -4.010 1.00 0.00 H new ATOM 0 HG3 ARG A 29 8.490 -9.870 -5.448 1.00 0.00 H new ATOM 0 HD2 ARG A 29 11.378 -9.349 -4.593 1.00 0.00 H new ATOM 0 HD3 ARG A 29 10.942 -10.683 -5.642 1.00 0.00 H new ATOM 0 HE ARG A 29 10.245 -7.814 -6.382 1.00 0.00 H new ATOM 0 HH11 ARG A 29 9.327 -10.058 -8.166 1.00 0.00 H new ATOM 0 HH12 ARG A 29 10.623 -10.142 -9.364 1.00 0.00 H new ATOM 0 HH21 ARG A 29 12.882 -8.319 -7.381 1.00 0.00 H new ATOM 0 HH22 ARG A 29 12.640 -9.156 -8.918 1.00 0.00 H new ATOM 470 N VAL A 30 6.844 -7.736 -0.954 1.00 0.00 N ATOM 471 CA VAL A 30 6.896 -7.200 0.440 1.00 0.00 C ATOM 472 C VAL A 30 5.893 -7.978 1.316 1.00 0.00 C ATOM 473 O VAL A 30 5.248 -7.419 2.181 1.00 0.00 O ATOM 474 CB VAL A 30 6.643 -5.677 0.415 1.00 0.00 C ATOM 475 CG1 VAL A 30 7.283 -4.989 -0.791 1.00 0.00 C ATOM 476 CG2 VAL A 30 5.166 -5.312 0.343 1.00 0.00 C ATOM 0 H VAL A 30 5.900 -7.852 -1.322 1.00 0.00 H new ATOM 0 HA VAL A 30 7.882 -7.343 0.882 1.00 0.00 H new ATOM 0 HB VAL A 30 7.085 -5.338 1.352 1.00 0.00 H new ATOM 0 HG11 VAL A 30 7.072 -3.920 -0.755 1.00 0.00 H new ATOM 0 HG12 VAL A 30 8.361 -5.146 -0.770 1.00 0.00 H new ATOM 0 HG13 VAL A 30 6.873 -5.409 -1.709 1.00 0.00 H new ATOM 0 HG21 VAL A 30 5.060 -4.227 0.329 1.00 0.00 H new ATOM 0 HG22 VAL A 30 4.731 -5.731 -0.564 1.00 0.00 H new ATOM 0 HG23 VAL A 30 4.649 -5.716 1.213 1.00 0.00 H new ATOM 486 N SER A 31 5.778 -9.268 1.069 1.00 0.00 N ATOM 487 CA SER A 31 4.869 -10.229 1.778 1.00 0.00 C ATOM 488 C SER A 31 4.557 -9.861 3.240 1.00 0.00 C ATOM 489 O SER A 31 3.411 -9.902 3.645 1.00 0.00 O ATOM 490 CB SER A 31 5.494 -11.625 1.657 1.00 0.00 C ATOM 491 OG SER A 31 4.627 -12.616 2.197 1.00 0.00 O ATOM 0 H SER A 31 6.328 -9.723 0.341 1.00 0.00 H new ATOM 0 HA SER A 31 3.891 -10.192 1.297 1.00 0.00 H new ATOM 0 HB2 SER A 31 5.699 -11.847 0.610 1.00 0.00 H new ATOM 0 HB3 SER A 31 6.450 -11.647 2.181 1.00 0.00 H new ATOM 0 HG SER A 31 5.044 -13.499 2.108 1.00 0.00 H new ATOM 497 N ASP A 32 5.559 -9.507 3.998 1.00 0.00 N ATOM 498 CA ASP A 32 5.380 -9.122 5.439 1.00 0.00 C ATOM 499 C ASP A 32 6.345 -8.016 5.879 1.00 0.00 C ATOM 500 O ASP A 32 5.968 -7.146 6.641 1.00 0.00 O ATOM 501 CB ASP A 32 5.552 -10.355 6.329 1.00 0.00 C ATOM 502 CG ASP A 32 4.214 -10.707 6.987 1.00 0.00 C ATOM 503 OD1 ASP A 32 3.460 -11.461 6.392 1.00 0.00 O ATOM 504 OD2 ASP A 32 3.961 -10.219 8.077 1.00 0.00 O ATOM 0 H ASP A 32 6.525 -9.466 3.673 1.00 0.00 H new ATOM 0 HA ASP A 32 4.371 -8.723 5.545 1.00 0.00 H new ATOM 0 HB2 ASP A 32 5.909 -11.197 5.736 1.00 0.00 H new ATOM 0 HB3 ASP A 32 6.305 -10.162 7.093 1.00 0.00 H new ATOM 509 N LYS A 33 7.567 -8.062 5.398 1.00 0.00 N ATOM 510 CA LYS A 33 8.655 -7.082 5.703 1.00 0.00 C ATOM 511 C LYS A 33 8.139 -5.637 5.626 1.00 0.00 C ATOM 512 O LYS A 33 8.143 -4.941 6.626 1.00 0.00 O ATOM 513 CB LYS A 33 9.782 -7.279 4.683 1.00 0.00 C ATOM 514 CG LYS A 33 10.387 -8.687 4.772 1.00 0.00 C ATOM 515 CD LYS A 33 10.215 -9.423 3.437 1.00 0.00 C ATOM 516 CE LYS A 33 11.481 -9.274 2.583 1.00 0.00 C ATOM 517 NZ LYS A 33 11.224 -9.733 1.185 1.00 0.00 N ATOM 0 H LYS A 33 7.869 -8.797 4.759 1.00 0.00 H new ATOM 0 HA LYS A 33 9.017 -7.255 6.717 1.00 0.00 H new ATOM 0 HB2 LYS A 33 9.396 -7.111 3.677 1.00 0.00 H new ATOM 0 HB3 LYS A 33 10.561 -6.536 4.854 1.00 0.00 H new ATOM 0 HG2 LYS A 33 11.445 -8.621 5.025 1.00 0.00 H new ATOM 0 HG3 LYS A 33 9.903 -9.249 5.571 1.00 0.00 H new ATOM 0 HD2 LYS A 33 10.012 -10.478 3.619 1.00 0.00 H new ATOM 0 HD3 LYS A 33 9.356 -9.021 2.900 1.00 0.00 H new ATOM 0 HE2 LYS A 33 11.803 -8.233 2.577 1.00 0.00 H new ATOM 0 HE3 LYS A 33 12.293 -9.856 3.020 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 12.090 -9.626 0.620 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 10.938 -10.733 1.195 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 10.464 -9.160 0.766 1.00 0.00 H new ATOM 531 N THR A 34 7.697 -5.195 4.467 1.00 0.00 N ATOM 532 CA THR A 34 7.170 -3.803 4.315 1.00 0.00 C ATOM 533 C THR A 34 5.719 -3.729 4.801 1.00 0.00 C ATOM 534 O THR A 34 5.237 -2.637 5.014 1.00 0.00 O ATOM 535 CB THR A 34 7.328 -3.311 2.866 1.00 0.00 C ATOM 536 OG1 THR A 34 8.197 -2.193 2.868 1.00 0.00 O ATOM 537 CG2 THR A 34 6.004 -2.901 2.205 1.00 0.00 C ATOM 0 H THR A 34 7.681 -5.750 3.612 1.00 0.00 H new ATOM 0 HA THR A 34 7.758 -3.131 4.940 1.00 0.00 H new ATOM 0 HB THR A 34 7.725 -4.144 2.286 1.00 0.00 H new ATOM 0 HG1 THR A 34 8.797 -2.244 2.095 1.00 0.00 H new ATOM 0 HG21 THR A 34 6.195 -2.565 1.186 1.00 0.00 H new ATOM 0 HG22 THR A 34 5.327 -3.755 2.185 1.00 0.00 H new ATOM 0 HG23 THR A 34 5.549 -2.091 2.774 1.00 0.00 H new ATOM 545 N VAL A 35 5.032 -4.837 4.977 1.00 0.00 N ATOM 546 CA VAL A 35 3.620 -4.814 5.455 1.00 0.00 C ATOM 547 C VAL A 35 3.632 -4.106 6.813 1.00 0.00 C ATOM 548 O VAL A 35 3.095 -3.025 6.921 1.00 0.00 O ATOM 549 CB VAL A 35 3.095 -6.255 5.542 1.00 0.00 C ATOM 550 CG1 VAL A 35 1.628 -6.302 5.954 1.00 0.00 C ATOM 551 CG2 VAL A 35 3.198 -6.895 4.164 1.00 0.00 C ATOM 0 H VAL A 35 5.403 -5.771 4.804 1.00 0.00 H new ATOM 0 HA VAL A 35 2.953 -4.280 4.778 1.00 0.00 H new ATOM 0 HB VAL A 35 3.692 -6.780 6.288 1.00 0.00 H new ATOM 0 HG11 VAL A 35 1.297 -7.339 6.003 1.00 0.00 H new ATOM 0 HG12 VAL A 35 1.510 -5.836 6.932 1.00 0.00 H new ATOM 0 HG13 VAL A 35 1.027 -5.764 5.221 1.00 0.00 H new ATOM 0 HG21 VAL A 35 2.829 -7.919 4.210 1.00 0.00 H new ATOM 0 HG22 VAL A 35 2.600 -6.325 3.453 1.00 0.00 H new ATOM 0 HG23 VAL A 35 4.239 -6.899 3.842 1.00 0.00 H new ATOM 561 N GLU A 36 4.234 -4.668 7.831 1.00 0.00 N ATOM 562 CA GLU A 36 4.255 -3.965 9.160 1.00 0.00 C ATOM 563 C GLU A 36 5.019 -2.624 9.075 1.00 0.00 C ATOM 564 O GLU A 36 4.740 -1.718 9.841 1.00 0.00 O ATOM 565 CB GLU A 36 4.846 -4.809 10.308 1.00 0.00 C ATOM 566 CG GLU A 36 4.792 -6.331 10.083 1.00 0.00 C ATOM 567 CD GLU A 36 3.375 -6.826 9.753 1.00 0.00 C ATOM 568 OE1 GLU A 36 2.491 -6.672 10.583 1.00 0.00 O ATOM 569 OE2 GLU A 36 3.201 -7.354 8.666 1.00 0.00 O ATOM 0 H GLU A 36 4.707 -5.571 7.806 1.00 0.00 H new ATOM 0 HA GLU A 36 3.206 -3.786 9.396 1.00 0.00 H new ATOM 0 HB2 GLU A 36 5.885 -4.515 10.459 1.00 0.00 H new ATOM 0 HB3 GLU A 36 4.310 -4.572 11.227 1.00 0.00 H new ATOM 0 HG2 GLU A 36 5.466 -6.599 9.269 1.00 0.00 H new ATOM 0 HG3 GLU A 36 5.153 -6.840 10.977 1.00 0.00 H new ATOM 576 N LYS A 37 5.961 -2.501 8.165 1.00 0.00 N ATOM 577 CA LYS A 37 6.785 -1.258 7.970 1.00 0.00 C ATOM 578 C LYS A 37 5.990 -0.103 7.333 1.00 0.00 C ATOM 579 O LYS A 37 5.935 0.994 7.859 1.00 0.00 O ATOM 580 CB LYS A 37 7.928 -1.610 7.011 1.00 0.00 C ATOM 581 CG LYS A 37 9.060 -0.584 7.093 1.00 0.00 C ATOM 582 CD LYS A 37 9.778 -0.506 5.744 1.00 0.00 C ATOM 583 CE LYS A 37 11.031 0.363 5.889 1.00 0.00 C ATOM 584 NZ LYS A 37 11.934 0.196 4.711 1.00 0.00 N ATOM 0 H LYS A 37 6.203 -3.251 7.517 1.00 0.00 H new ATOM 0 HA LYS A 37 7.128 -0.928 8.950 1.00 0.00 H new ATOM 0 HB2 LYS A 37 8.314 -2.601 7.251 1.00 0.00 H new ATOM 0 HB3 LYS A 37 7.548 -1.655 5.990 1.00 0.00 H new ATOM 0 HG2 LYS A 37 8.660 0.394 7.361 1.00 0.00 H new ATOM 0 HG3 LYS A 37 9.764 -0.866 7.876 1.00 0.00 H new ATOM 0 HD2 LYS A 37 10.051 -1.506 5.406 1.00 0.00 H new ATOM 0 HD3 LYS A 37 9.114 -0.085 4.989 1.00 0.00 H new ATOM 0 HE2 LYS A 37 10.743 1.410 5.986 1.00 0.00 H new ATOM 0 HE3 LYS A 37 11.563 0.092 6.801 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 12.882 -0.081 5.037 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 11.554 -0.542 4.084 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 11.996 1.094 4.191 1.00 0.00 H new ATOM 598 N VAL A 38 5.412 -0.384 6.194 1.00 0.00 N ATOM 599 CA VAL A 38 4.610 0.580 5.380 1.00 0.00 C ATOM 600 C VAL A 38 3.116 0.576 5.725 1.00 0.00 C ATOM 601 O VAL A 38 2.512 1.634 5.654 1.00 0.00 O ATOM 602 CB VAL A 38 4.840 0.181 3.910 1.00 0.00 C ATOM 603 CG1 VAL A 38 3.945 0.928 2.923 1.00 0.00 C ATOM 604 CG2 VAL A 38 6.297 0.422 3.517 1.00 0.00 C ATOM 0 H VAL A 38 5.470 -1.309 5.768 1.00 0.00 H new ATOM 0 HA VAL A 38 4.935 1.600 5.588 1.00 0.00 H new ATOM 0 HB VAL A 38 4.585 -0.877 3.850 1.00 0.00 H new ATOM 0 HG11 VAL A 38 4.164 0.594 1.909 1.00 0.00 H new ATOM 0 HG12 VAL A 38 2.899 0.725 3.154 1.00 0.00 H new ATOM 0 HG13 VAL A 38 4.132 1.999 3.001 1.00 0.00 H new ATOM 0 HG21 VAL A 38 6.445 0.136 2.476 1.00 0.00 H new ATOM 0 HG22 VAL A 38 6.537 1.478 3.641 1.00 0.00 H new ATOM 0 HG23 VAL A 38 6.949 -0.176 4.154 1.00 0.00 H new ATOM 614 N MET A 39 2.527 -0.553 6.074 1.00 0.00 N ATOM 615 CA MET A 39 1.060 -0.569 6.402 1.00 0.00 C ATOM 616 C MET A 39 0.783 0.349 7.585 1.00 0.00 C ATOM 617 O MET A 39 -0.156 1.121 7.522 1.00 0.00 O ATOM 618 CB MET A 39 0.512 -1.962 6.732 1.00 0.00 C ATOM 619 CG MET A 39 0.748 -2.974 5.604 1.00 0.00 C ATOM 620 SD MET A 39 -0.809 -3.303 4.739 1.00 0.00 S ATOM 621 CE MET A 39 -0.093 -3.978 3.222 1.00 0.00 C ATOM 0 H MET A 39 2.997 -1.456 6.145 1.00 0.00 H new ATOM 0 HA MET A 39 0.552 -0.225 5.501 1.00 0.00 H new ATOM 0 HB2 MET A 39 0.983 -2.326 7.645 1.00 0.00 H new ATOM 0 HB3 MET A 39 -0.557 -1.889 6.931 1.00 0.00 H new ATOM 0 HG2 MET A 39 1.488 -2.586 4.904 1.00 0.00 H new ATOM 0 HG3 MET A 39 1.150 -3.901 6.013 1.00 0.00 H new ATOM 0 HE1 MET A 39 -0.706 -3.686 2.369 1.00 0.00 H new ATOM 0 HE2 MET A 39 0.917 -3.590 3.092 1.00 0.00 H new ATOM 0 HE3 MET A 39 -0.058 -5.065 3.289 1.00 0.00 H new ATOM 631 N ALA A 40 1.594 0.254 8.615 1.00 0.00 N ATOM 632 CA ALA A 40 1.447 1.095 9.842 1.00 0.00 C ATOM 633 C ALA A 40 1.199 2.562 9.467 1.00 0.00 C ATOM 634 O ALA A 40 0.418 3.209 10.131 1.00 0.00 O ATOM 635 CB ALA A 40 2.721 0.986 10.689 1.00 0.00 C ATOM 0 H ALA A 40 2.379 -0.397 8.653 1.00 0.00 H new ATOM 0 HA ALA A 40 0.592 0.736 10.414 1.00 0.00 H new ATOM 0 HB1 ALA A 40 2.616 1.599 11.584 1.00 0.00 H new ATOM 0 HB2 ALA A 40 2.879 -0.053 10.977 1.00 0.00 H new ATOM 0 HB3 ALA A 40 3.575 1.335 10.108 1.00 0.00 H new ATOM 641 N VAL A 41 1.832 3.067 8.425 1.00 0.00 N ATOM 642 CA VAL A 41 1.658 4.479 7.970 1.00 0.00 C ATOM 643 C VAL A 41 0.333 4.602 7.200 1.00 0.00 C ATOM 644 O VAL A 41 -0.451 5.489 7.474 1.00 0.00 O ATOM 645 CB VAL A 41 2.925 4.846 7.164 1.00 0.00 C ATOM 646 CG1 VAL A 41 2.656 5.236 5.713 1.00 0.00 C ATOM 647 CG2 VAL A 41 3.663 5.988 7.867 1.00 0.00 C ATOM 0 H VAL A 41 2.486 2.530 7.855 1.00 0.00 H new ATOM 0 HA VAL A 41 1.573 5.195 8.788 1.00 0.00 H new ATOM 0 HB VAL A 41 3.533 3.942 7.128 1.00 0.00 H new ATOM 0 HG11 VAL A 41 3.598 5.478 5.221 1.00 0.00 H new ATOM 0 HG12 VAL A 41 2.179 4.404 5.195 1.00 0.00 H new ATOM 0 HG13 VAL A 41 1.999 6.105 5.686 1.00 0.00 H new ATOM 0 HG21 VAL A 41 4.557 6.248 7.299 1.00 0.00 H new ATOM 0 HG22 VAL A 41 3.009 6.858 7.932 1.00 0.00 H new ATOM 0 HG23 VAL A 41 3.949 5.673 8.870 1.00 0.00 H new ATOM 657 N VAL A 42 0.069 3.731 6.253 1.00 0.00 N ATOM 658 CA VAL A 42 -1.205 3.792 5.465 1.00 0.00 C ATOM 659 C VAL A 42 -2.413 3.718 6.410 1.00 0.00 C ATOM 660 O VAL A 42 -3.339 4.493 6.250 1.00 0.00 O ATOM 661 CB VAL A 42 -1.224 2.664 4.420 1.00 0.00 C ATOM 662 CG1 VAL A 42 -2.515 2.696 3.596 1.00 0.00 C ATOM 663 CG2 VAL A 42 -0.037 2.827 3.466 1.00 0.00 C ATOM 0 H VAL A 42 0.693 2.968 5.989 1.00 0.00 H new ATOM 0 HA VAL A 42 -1.264 4.741 4.932 1.00 0.00 H new ATOM 0 HB VAL A 42 -1.163 1.714 4.951 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -2.500 1.887 2.865 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -3.372 2.572 4.258 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -2.592 3.652 3.078 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -0.052 2.027 2.726 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -0.106 3.790 2.960 1.00 0.00 H new ATOM 0 HG23 VAL A 42 0.894 2.780 4.032 1.00 0.00 H new ATOM 673 N ARG A 43 -2.406 2.818 7.369 1.00 0.00 N ATOM 674 CA ARG A 43 -3.533 2.682 8.326 1.00 0.00 C ATOM 675 C ARG A 43 -3.483 3.726 9.451 1.00 0.00 C ATOM 676 O ARG A 43 -4.537 4.171 9.869 1.00 0.00 O ATOM 677 CB ARG A 43 -3.619 1.250 8.871 1.00 0.00 C ATOM 678 CG ARG A 43 -2.316 0.789 9.540 1.00 0.00 C ATOM 679 CD ARG A 43 -2.603 -0.217 10.660 1.00 0.00 C ATOM 680 NE ARG A 43 -1.352 -0.459 11.437 1.00 0.00 N ATOM 681 CZ ARG A 43 -0.800 -1.645 11.469 1.00 0.00 C ATOM 682 NH1 ARG A 43 -0.037 -2.034 10.479 1.00 0.00 N ATOM 683 NH2 ARG A 43 -1.019 -2.434 12.493 1.00 0.00 N ATOM 0 H ARG A 43 -1.642 2.160 7.524 1.00 0.00 H new ATOM 0 HA ARG A 43 -4.451 2.884 7.773 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -4.434 1.189 9.592 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -3.864 0.570 8.055 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -1.662 0.334 8.796 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -1.786 1.651 9.946 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -3.385 0.165 11.317 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -2.970 -1.153 10.239 1.00 0.00 H new ATOM 0 HE ARG A 43 -0.922 0.310 11.950 1.00 0.00 H new ATOM 0 HH11 ARG A 43 0.126 -1.413 9.686 1.00 0.00 H new ATOM 0 HH12 ARG A 43 0.395 -2.958 10.501 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -1.617 -2.122 13.258 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -0.592 -3.360 12.524 1.00 0.00 H new ATOM 697 N GLU A 44 -2.319 4.119 9.926 1.00 0.00 N ATOM 698 CA GLU A 44 -2.252 5.149 11.019 1.00 0.00 C ATOM 699 C GLU A 44 -2.789 6.474 10.469 1.00 0.00 C ATOM 700 O GLU A 44 -3.456 7.212 11.172 1.00 0.00 O ATOM 701 CB GLU A 44 -0.842 5.336 11.609 1.00 0.00 C ATOM 702 CG GLU A 44 0.085 6.121 10.673 1.00 0.00 C ATOM 703 CD GLU A 44 1.508 6.187 11.242 1.00 0.00 C ATOM 704 OE1 GLU A 44 2.244 5.223 11.087 1.00 0.00 O ATOM 705 OE2 GLU A 44 1.844 7.207 11.821 1.00 0.00 O ATOM 0 H GLU A 44 -1.415 3.772 9.605 1.00 0.00 H new ATOM 0 HA GLU A 44 -2.865 4.794 11.847 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -0.917 5.858 12.563 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -0.404 4.359 11.814 1.00 0.00 H new ATOM 0 HG2 GLU A 44 0.103 5.648 9.691 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -0.302 7.130 10.533 1.00 0.00 H new ATOM 712 N HIS A 45 -2.500 6.755 9.219 1.00 0.00 N ATOM 713 CA HIS A 45 -2.962 7.998 8.549 1.00 0.00 C ATOM 714 C HIS A 45 -4.364 7.776 7.956 1.00 0.00 C ATOM 715 O HIS A 45 -5.061 8.741 7.705 1.00 0.00 O ATOM 716 CB HIS A 45 -1.932 8.310 7.468 1.00 0.00 C ATOM 717 CG HIS A 45 -0.642 8.746 8.114 1.00 0.00 C ATOM 718 ND1 HIS A 45 -0.465 9.986 8.708 1.00 0.00 N ATOM 719 CD2 HIS A 45 0.552 8.089 8.272 1.00 0.00 C ATOM 720 CE1 HIS A 45 0.793 10.023 9.186 1.00 0.00 C ATOM 721 NE2 HIS A 45 1.459 8.894 8.949 1.00 0.00 N ATOM 0 H HIS A 45 -1.942 6.146 8.621 1.00 0.00 H new ATOM 0 HA HIS A 45 -3.043 8.835 9.242 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -1.761 7.430 6.848 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -2.305 9.095 6.811 1.00 0.00 H new ATOM 0 HD2 HIS A 45 0.757 7.089 7.920 1.00 0.00 H new ATOM 0 HE1 HIS A 45 1.215 10.872 9.703 1.00 0.00 H new ATOM 0 HE2 HIS A 45 2.420 8.671 9.207 1.00 0.00 H new ATOM 729 N ASN A 46 -4.764 6.531 7.743 1.00 0.00 N ATOM 730 CA ASN A 46 -6.099 6.140 7.176 1.00 0.00 C ATOM 731 C ASN A 46 -6.167 6.385 5.657 1.00 0.00 C ATOM 732 O ASN A 46 -7.239 6.542 5.095 1.00 0.00 O ATOM 733 CB ASN A 46 -7.185 6.929 7.910 1.00 0.00 C ATOM 734 CG ASN A 46 -8.547 6.225 7.866 1.00 0.00 C ATOM 735 OD1 ASN A 46 -9.444 6.660 7.169 1.00 0.00 O ATOM 736 ND2 ASN A 46 -8.761 5.154 8.581 1.00 0.00 N ATOM 0 H ASN A 46 -4.174 5.727 7.956 1.00 0.00 H new ATOM 0 HA ASN A 46 -6.253 5.071 7.324 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -6.887 7.074 8.948 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -7.276 7.919 7.464 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -9.671 4.694 8.550 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -8.018 4.777 9.170 1.00 0.00 H new ATOM 743 N TYR A 47 -5.034 6.416 4.997 1.00 0.00 N ATOM 744 CA TYR A 47 -4.965 6.644 3.518 1.00 0.00 C ATOM 745 C TYR A 47 -5.525 5.444 2.728 1.00 0.00 C ATOM 746 O TYR A 47 -5.354 4.297 3.109 1.00 0.00 O ATOM 747 CB TYR A 47 -3.509 6.915 3.114 1.00 0.00 C ATOM 748 CG TYR A 47 -3.444 7.272 1.648 1.00 0.00 C ATOM 749 CD1 TYR A 47 -3.797 8.554 1.217 1.00 0.00 C ATOM 750 CD2 TYR A 47 -3.031 6.307 0.724 1.00 0.00 C ATOM 751 CE1 TYR A 47 -3.737 8.870 -0.144 1.00 0.00 C ATOM 752 CE2 TYR A 47 -2.970 6.622 -0.637 1.00 0.00 C ATOM 753 CZ TYR A 47 -3.323 7.905 -1.069 1.00 0.00 C ATOM 754 OH TYR A 47 -3.264 8.223 -2.410 1.00 0.00 O ATOM 0 H TYR A 47 -4.123 6.288 5.438 1.00 0.00 H new ATOM 0 HA TYR A 47 -5.583 7.508 3.275 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -3.100 7.728 3.714 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -2.897 6.035 3.311 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -4.115 9.298 1.933 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -2.759 5.318 1.062 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -4.010 9.859 -0.481 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -2.652 5.878 -1.352 1.00 0.00 H new ATOM 0 HH TYR A 47 -2.957 7.443 -2.918 1.00 0.00 H new