USER MOD reduce.3.24.130724 H: found=0, std=0, add=359, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 356 hydrogens (64 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 1 ASP N :NH3+ 153:sc= 0.123 (180deg=0.0146) USER MOD Single : A 6 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 8 SER OG : rot 26:sc= 0.112 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 14 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -0.0129 K(o=-0.013,f=-0.73) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 MET CE :methyl -179:sc= 0 (180deg=-0.00067) USER MOD Single : A 101 23Y OB3 : rot -170:sc= 0 USER MOD Single : A 101 23Y OC2 : rot 180:sc= 0 USER MOD Single : A 101 23Y OC4 : rot 180:sc= 0 USER MOD Single : A 101 23Y OE2 : rot 180:sc= 0 USER MOD Single : A 101 23Y OF2 : rot -94:sc= 0.504 USER MOD Single : A 101 23Y OF3 : rot -30:sc= 0 USER MOD Single : A 101 23Y OF4 : rot 180:sc= 0 USER MOD Single : A 101 23Y OF6 : rot 29:sc= 0.00496 USER MOD Single : A 102 23Y OB3 : rot 180:sc= 0 USER MOD Single : A 102 23Y OC2 : rot 180:sc= 0 USER MOD Single : A 102 23Y OC4 : rot 180:sc= 0 USER MOD Single : A 102 23Y OE2 : rot 180:sc= 0 USER MOD Single : A 102 23Y OF2 : rot 180:sc= 0 USER MOD Single : A 102 23Y OF3 : rot -160:sc= 0 USER MOD Single : A 102 23Y OF4 : rot 180:sc= 0 USER MOD Single : A 102 23Y OF6 : rot -30:sc= 0.00617 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 40.652 19.254 25.479 1.00 0.00 N ATOM 2 CA ASP A 1 41.973 19.826 25.123 1.00 0.00 C ATOM 3 C ASP A 1 41.856 20.708 23.846 1.00 0.00 C ATOM 4 O ASP A 1 41.395 20.237 22.801 1.00 0.00 O ATOM 5 CB ASP A 1 42.987 18.673 24.953 1.00 0.00 C ATOM 6 CG ASP A 1 43.326 17.993 26.273 1.00 0.00 C ATOM 7 OD1 ASP A 1 42.486 17.198 26.743 1.00 0.00 O ATOM 8 OD2 ASP A 1 44.374 18.309 26.867 1.00 0.00 O ATOM 0 H1 ASP A 1 40.788 18.362 25.996 1.00 0.00 H new ATOM 0 H2 ASP A 1 40.133 19.926 26.080 1.00 0.00 H new ATOM 0 H3 ASP A 1 40.107 19.073 24.612 1.00 0.00 H new ATOM 0 HA ASP A 1 42.330 20.478 25.920 1.00 0.00 H new ATOM 0 HB2 ASP A 1 42.580 17.935 24.262 1.00 0.00 H new ATOM 0 HB3 ASP A 1 43.901 19.061 24.503 1.00 0.00 H new ATOM 15 N ALA A 2 42.246 21.990 23.945 1.00 0.00 N ATOM 16 CA ALA A 2 42.243 22.918 22.787 1.00 0.00 C ATOM 17 C ALA A 2 43.550 22.828 21.940 1.00 0.00 C ATOM 18 O ALA A 2 44.663 22.887 22.475 1.00 0.00 O ATOM 19 CB ALA A 2 42.045 24.335 23.357 1.00 0.00 C ATOM 0 H ALA A 2 42.569 22.414 24.815 1.00 0.00 H new ATOM 0 HA ALA A 2 41.440 22.650 22.101 1.00 0.00 H new ATOM 0 HB1 ALA A 2 42.036 25.057 22.541 1.00 0.00 H new ATOM 0 HB2 ALA A 2 41.098 24.382 23.894 1.00 0.00 H new ATOM 0 HB3 ALA A 2 42.861 24.570 24.040 1.00 0.00 H new ATOM 25 N GLU A 3 43.389 22.709 20.614 1.00 0.00 N ATOM 26 CA GLU A 3 44.521 22.660 19.653 1.00 0.00 C ATOM 27 C GLU A 3 44.286 23.769 18.579 1.00 0.00 C ATOM 28 O GLU A 3 43.334 23.710 17.793 1.00 0.00 O ATOM 29 CB GLU A 3 44.597 21.222 19.070 1.00 0.00 C ATOM 30 CG GLU A 3 45.886 20.910 18.266 1.00 0.00 C ATOM 31 CD GLU A 3 45.924 19.520 17.644 1.00 0.00 C ATOM 32 OE1 GLU A 3 46.218 18.550 18.373 1.00 0.00 O ATOM 33 OE2 GLU A 3 45.711 19.401 16.415 1.00 0.00 O ATOM 0 H GLU A 3 42.474 22.643 20.169 1.00 0.00 H new ATOM 0 HA GLU A 3 45.486 22.864 20.118 1.00 0.00 H new ATOM 0 HB2 GLU A 3 44.516 20.509 19.890 1.00 0.00 H new ATOM 0 HB3 GLU A 3 43.735 21.062 18.422 1.00 0.00 H new ATOM 0 HG2 GLU A 3 45.993 21.651 17.474 1.00 0.00 H new ATOM 0 HG3 GLU A 3 46.746 21.022 18.926 1.00 0.00 H new ATOM 40 N PHE A 4 45.149 24.798 18.563 1.00 0.00 N ATOM 41 CA PHE A 4 45.043 25.925 17.593 1.00 0.00 C ATOM 42 C PHE A 4 45.866 25.599 16.307 1.00 0.00 C ATOM 43 O PHE A 4 47.075 25.354 16.369 1.00 0.00 O ATOM 44 CB PHE A 4 45.522 27.253 18.249 1.00 0.00 C ATOM 45 CG PHE A 4 44.606 27.828 19.347 1.00 0.00 C ATOM 46 CD1 PHE A 4 43.568 28.709 19.021 1.00 0.00 C ATOM 47 CD2 PHE A 4 44.812 27.480 20.687 1.00 0.00 C ATOM 48 CE1 PHE A 4 42.748 29.231 20.020 1.00 0.00 C ATOM 49 CE2 PHE A 4 43.990 27.999 21.684 1.00 0.00 C ATOM 50 CZ PHE A 4 42.960 28.875 21.350 1.00 0.00 C ATOM 0 H PHE A 4 45.934 24.882 19.209 1.00 0.00 H new ATOM 0 HA PHE A 4 43.999 26.054 17.307 1.00 0.00 H new ATOM 0 HB2 PHE A 4 46.511 27.089 18.677 1.00 0.00 H new ATOM 0 HB3 PHE A 4 45.634 28.003 17.466 1.00 0.00 H new ATOM 0 HD1 PHE A 4 43.402 28.986 17.990 1.00 0.00 H new ATOM 0 HD2 PHE A 4 45.613 26.805 20.949 1.00 0.00 H new ATOM 0 HE1 PHE A 4 41.949 29.911 19.763 1.00 0.00 H new ATOM 0 HE2 PHE A 4 44.151 27.722 22.715 1.00 0.00 H new ATOM 0 HZ PHE A 4 42.324 29.279 22.124 1.00 0.00 H new ATOM 60 N ARG A 5 45.200 25.605 15.141 1.00 0.00 N ATOM 61 CA ARG A 5 45.852 25.348 13.828 1.00 0.00 C ATOM 62 C ARG A 5 45.513 26.540 12.881 1.00 0.00 C ATOM 63 O ARG A 5 44.345 26.785 12.560 1.00 0.00 O ATOM 64 CB ARG A 5 45.361 23.967 13.302 1.00 0.00 C ATOM 65 CG ARG A 5 46.085 23.389 12.053 1.00 0.00 C ATOM 66 CD ARG A 5 47.453 22.705 12.294 1.00 0.00 C ATOM 67 NE ARG A 5 47.323 21.380 12.975 1.00 0.00 N ATOM 68 CZ ARG A 5 47.293 20.183 12.383 1.00 0.00 C ATOM 69 NH1 ARG A 5 47.347 20.007 11.084 1.00 0.00 N ATOM 70 NH2 ARG A 5 47.200 19.125 13.142 1.00 0.00 N ATOM 0 H ARG A 5 44.199 25.786 15.072 1.00 0.00 H new ATOM 0 HA ARG A 5 46.938 25.292 13.898 1.00 0.00 H new ATOM 0 HB2 ARG A 5 45.454 23.244 14.112 1.00 0.00 H new ATOM 0 HB3 ARG A 5 44.299 24.051 13.069 1.00 0.00 H new ATOM 0 HG2 ARG A 5 45.421 22.665 11.580 1.00 0.00 H new ATOM 0 HG3 ARG A 5 46.232 24.200 11.340 1.00 0.00 H new ATOM 0 HD2 ARG A 5 47.960 22.570 11.339 1.00 0.00 H new ATOM 0 HD3 ARG A 5 48.081 23.360 12.899 1.00 0.00 H new ATOM 0 HE ARG A 5 47.250 21.391 13.992 1.00 0.00 H new ATOM 0 HH11 ARG A 5 47.416 20.813 10.463 1.00 0.00 H new ATOM 0 HH12 ARG A 5 47.320 19.064 10.696 1.00 0.00 H new ATOM 0 HH21 ARG A 5 47.153 19.227 14.156 1.00 0.00 H new ATOM 0 HH22 ARG A 5 47.175 18.196 12.721 1.00 0.00 H new ATOM 84 N HIS A 6 46.539 27.289 12.444 1.00 0.00 N ATOM 85 CA HIS A 6 46.363 28.455 11.537 1.00 0.00 C ATOM 86 C HIS A 6 46.350 28.013 10.035 1.00 0.00 C ATOM 87 O HIS A 6 47.353 27.515 9.516 1.00 0.00 O ATOM 88 CB HIS A 6 47.416 29.544 11.900 1.00 0.00 C ATOM 89 CG HIS A 6 48.898 29.242 11.642 1.00 0.00 C ATOM 90 ND1 HIS A 6 49.745 28.660 12.577 1.00 0.00 N ATOM 91 CD2 HIS A 6 49.583 29.505 10.443 1.00 0.00 C ATOM 92 CE1 HIS A 6 50.897 28.623 11.830 1.00 0.00 C ATOM 93 NE2 HIS A 6 50.900 29.103 10.547 1.00 0.00 N ATOM 0 H HIS A 6 47.510 27.112 12.702 1.00 0.00 H new ATOM 0 HA HIS A 6 45.384 28.912 11.682 1.00 0.00 H new ATOM 0 HB2 HIS A 6 47.161 30.449 11.349 1.00 0.00 H new ATOM 0 HB3 HIS A 6 47.304 29.774 12.960 1.00 0.00 H new ATOM 0 HD2 HIS A 6 49.143 29.957 9.566 1.00 0.00 H new ATOM 0 HE1 HIS A 6 51.802 28.215 12.255 1.00 0.00 H new ATOM 0 HE2 HIS A 6 51.657 29.150 9.865 1.00 0.00 H new ATOM 101 N ASP A 7 45.205 28.185 9.355 1.00 0.00 N ATOM 102 CA ASP A 7 45.044 27.814 7.917 1.00 0.00 C ATOM 103 C ASP A 7 44.485 29.027 7.098 1.00 0.00 C ATOM 104 O ASP A 7 45.207 29.590 6.270 1.00 0.00 O ATOM 105 CB ASP A 7 44.235 26.487 7.853 1.00 0.00 C ATOM 106 CG ASP A 7 44.207 25.839 6.474 1.00 0.00 C ATOM 107 OD1 ASP A 7 45.154 25.098 6.137 1.00 0.00 O ATOM 108 OD2 ASP A 7 43.236 26.071 5.724 1.00 0.00 O ATOM 0 H ASP A 7 44.363 28.582 9.772 1.00 0.00 H new ATOM 0 HA ASP A 7 45.994 27.605 7.425 1.00 0.00 H new ATOM 0 HB2 ASP A 7 44.660 25.780 8.566 1.00 0.00 H new ATOM 0 HB3 ASP A 7 43.211 26.683 8.171 1.00 0.00 H new ATOM 113 N SER A 8 43.232 29.458 7.348 1.00 0.00 N ATOM 114 CA SER A 8 42.613 30.631 6.676 1.00 0.00 C ATOM 115 C SER A 8 41.903 31.544 7.722 1.00 0.00 C ATOM 116 O SER A 8 41.015 31.109 8.464 1.00 0.00 O ATOM 117 CB SER A 8 41.651 30.162 5.557 1.00 0.00 C ATOM 118 OG SER A 8 40.546 29.411 6.068 1.00 0.00 O ATOM 0 H SER A 8 42.615 29.005 8.022 1.00 0.00 H new ATOM 0 HA SER A 8 43.393 31.229 6.204 1.00 0.00 H new ATOM 0 HB2 SER A 8 41.277 31.031 5.015 1.00 0.00 H new ATOM 0 HB3 SER A 8 42.201 29.552 4.840 1.00 0.00 H new ATOM 0 HG SER A 8 40.376 29.671 6.997 1.00 0.00 H new ATOM 124 N GLY A 9 42.300 32.823 7.782 1.00 0.00 N ATOM 125 CA GLY A 9 41.723 33.782 8.757 1.00 0.00 C ATOM 126 C GLY A 9 42.558 35.065 8.853 1.00 0.00 C ATOM 127 O GLY A 9 43.443 35.168 9.704 1.00 0.00 O ATOM 0 H GLY A 9 43.014 33.224 7.174 1.00 0.00 H new ATOM 0 HA2 GLY A 9 40.704 34.032 8.462 1.00 0.00 H new ATOM 0 HA3 GLY A 9 41.664 33.312 9.739 1.00 0.00 H new ATOM 131 N TYR A 10 42.270 36.035 7.975 1.00 0.00 N ATOM 132 CA TYR A 10 42.978 37.344 7.964 1.00 0.00 C ATOM 133 C TYR A 10 42.163 38.374 8.801 1.00 0.00 C ATOM 134 O TYR A 10 41.133 38.882 8.348 1.00 0.00 O ATOM 135 CB TYR A 10 43.198 37.830 6.503 1.00 0.00 C ATOM 136 CG TYR A 10 44.238 37.046 5.685 1.00 0.00 C ATOM 137 CD1 TYR A 10 45.588 37.416 5.710 1.00 0.00 C ATOM 138 CD2 TYR A 10 43.842 35.947 4.916 1.00 0.00 C ATOM 139 CE1 TYR A 10 46.526 36.693 4.976 1.00 0.00 C ATOM 140 CE2 TYR A 10 44.783 35.222 4.189 1.00 0.00 C ATOM 141 CZ TYR A 10 46.124 35.597 4.218 1.00 0.00 C ATOM 142 OH TYR A 10 47.053 34.888 3.505 1.00 0.00 O ATOM 0 H TYR A 10 41.551 35.947 7.257 1.00 0.00 H new ATOM 0 HA TYR A 10 43.963 37.236 8.417 1.00 0.00 H new ATOM 0 HB2 TYR A 10 42.244 37.787 5.978 1.00 0.00 H new ATOM 0 HB3 TYR A 10 43.500 38.877 6.530 1.00 0.00 H new ATOM 0 HD1 TYR A 10 45.903 38.264 6.300 1.00 0.00 H new ATOM 0 HD2 TYR A 10 42.802 35.659 4.886 1.00 0.00 H new ATOM 0 HE1 TYR A 10 47.566 36.983 4.995 1.00 0.00 H new ATOM 0 HE2 TYR A 10 44.473 34.369 3.603 1.00 0.00 H new ATOM 0 HH TYR A 10 46.610 34.153 3.031 1.00 0.00 H new ATOM 152 N GLU A 11 42.647 38.658 10.019 1.00 0.00 N ATOM 153 CA GLU A 11 42.024 39.647 10.942 1.00 0.00 C ATOM 154 C GLU A 11 43.186 40.503 11.537 1.00 0.00 C ATOM 155 O GLU A 11 43.817 40.134 12.533 1.00 0.00 O ATOM 156 CB GLU A 11 41.185 38.934 12.044 1.00 0.00 C ATOM 157 CG GLU A 11 39.818 38.341 11.606 1.00 0.00 C ATOM 158 CD GLU A 11 38.697 39.351 11.401 1.00 0.00 C ATOM 159 OE1 GLU A 11 38.599 39.935 10.302 1.00 0.00 O ATOM 160 OE2 GLU A 11 37.895 39.548 12.338 1.00 0.00 O ATOM 0 H GLU A 11 43.482 38.214 10.402 1.00 0.00 H new ATOM 0 HA GLU A 11 41.322 40.292 10.414 1.00 0.00 H new ATOM 0 HB2 GLU A 11 41.788 38.127 12.462 1.00 0.00 H new ATOM 0 HB3 GLU A 11 41.005 39.647 12.849 1.00 0.00 H new ATOM 0 HG2 GLU A 11 39.962 37.792 10.676 1.00 0.00 H new ATOM 0 HG3 GLU A 11 39.499 37.618 12.357 1.00 0.00 H new ATOM 167 N VAL A 12 43.489 41.639 10.888 1.00 0.00 N ATOM 168 CA VAL A 12 44.525 42.606 11.360 1.00 0.00 C ATOM 169 C VAL A 12 43.965 44.043 11.110 1.00 0.00 C ATOM 170 O VAL A 12 43.844 44.483 9.962 1.00 0.00 O ATOM 171 CB VAL A 12 45.969 42.389 10.769 1.00 0.00 C ATOM 172 CG1 VAL A 12 46.680 41.141 11.342 1.00 0.00 C ATOM 173 CG2 VAL A 12 46.091 42.348 9.227 1.00 0.00 C ATOM 0 H VAL A 12 43.031 41.923 10.022 1.00 0.00 H new ATOM 0 HA VAL A 12 44.694 42.438 12.424 1.00 0.00 H new ATOM 0 HB VAL A 12 46.465 43.302 11.098 1.00 0.00 H new ATOM 0 HG11 VAL A 12 47.670 41.048 10.894 1.00 0.00 H new ATOM 0 HG12 VAL A 12 46.779 41.243 12.423 1.00 0.00 H new ATOM 0 HG13 VAL A 12 46.094 40.251 11.113 1.00 0.00 H new ATOM 0 HG21 VAL A 12 47.133 42.194 8.948 1.00 0.00 H new ATOM 0 HG22 VAL A 12 45.486 41.530 8.836 1.00 0.00 H new ATOM 0 HG23 VAL A 12 45.740 43.291 8.809 1.00 0.00 H new ATOM 183 N HIS A 13 43.600 44.769 12.183 1.00 0.00 N ATOM 184 CA HIS A 13 43.022 46.144 12.069 1.00 0.00 C ATOM 185 C HIS A 13 44.103 47.268 11.956 1.00 0.00 C ATOM 186 O HIS A 13 44.050 48.061 11.012 1.00 0.00 O ATOM 187 CB HIS A 13 42.011 46.401 13.225 1.00 0.00 C ATOM 188 CG HIS A 13 40.681 45.651 13.114 1.00 0.00 C ATOM 189 ND1 HIS A 13 40.416 44.449 13.756 1.00 0.00 N ATOM 190 CD2 HIS A 13 39.563 46.078 12.372 1.00 0.00 C ATOM 191 CE1 HIS A 13 39.128 44.247 13.321 1.00 0.00 C ATOM 192 NE2 HIS A 13 38.529 45.169 12.502 1.00 0.00 N ATOM 0 H HIS A 13 43.690 44.437 13.143 1.00 0.00 H new ATOM 0 HA HIS A 13 42.480 46.189 11.124 1.00 0.00 H new ATOM 0 HB2 HIS A 13 42.485 46.127 14.167 1.00 0.00 H new ATOM 0 HB3 HIS A 13 41.803 47.470 13.272 1.00 0.00 H new ATOM 0 HD2 HIS A 13 39.519 46.984 11.786 1.00 0.00 H new ATOM 0 HE1 HIS A 13 38.588 43.362 13.624 1.00 0.00 H new ATOM 0 HE2 HIS A 13 37.590 45.181 12.103 1.00 0.00 H new ATOM 200 N HIS A 14 45.068 47.351 12.892 1.00 0.00 N ATOM 201 CA HIS A 14 46.186 48.333 12.819 1.00 0.00 C ATOM 202 C HIS A 14 47.386 47.742 12.015 1.00 0.00 C ATOM 203 O HIS A 14 47.942 46.696 12.366 1.00 0.00 O ATOM 204 CB HIS A 14 46.634 48.753 14.246 1.00 0.00 C ATOM 205 CG HIS A 14 45.640 49.626 15.012 1.00 0.00 C ATOM 206 ND1 HIS A 14 44.706 49.124 15.907 1.00 0.00 N ATOM 207 CD2 HIS A 14 45.542 51.026 14.919 1.00 0.00 C ATOM 208 CE1 HIS A 14 44.108 50.301 16.279 1.00 0.00 C ATOM 209 NE2 HIS A 14 44.536 51.489 15.746 1.00 0.00 N ATOM 0 H HIS A 14 45.102 46.749 13.715 1.00 0.00 H new ATOM 0 HA HIS A 14 45.831 49.221 12.296 1.00 0.00 H new ATOM 0 HB2 HIS A 14 46.825 47.852 14.829 1.00 0.00 H new ATOM 0 HB3 HIS A 14 47.580 49.290 14.169 1.00 0.00 H new ATOM 0 HD2 HIS A 14 46.163 51.649 14.292 1.00 0.00 H new ATOM 0 HE1 HIS A 14 43.298 50.292 16.993 1.00 0.00 H new ATOM 0 HE2 HIS A 14 44.207 52.440 15.912 1.00 0.00 H new ATOM 217 N GLN A 15 47.793 48.440 10.943 1.00 0.00 N ATOM 218 CA GLN A 15 48.946 48.028 10.102 1.00 0.00 C ATOM 219 C GLN A 15 50.293 48.586 10.671 1.00 0.00 C ATOM 220 O GLN A 15 50.406 49.754 11.059 1.00 0.00 O ATOM 221 CB GLN A 15 48.643 48.506 8.656 1.00 0.00 C ATOM 222 CG GLN A 15 49.538 47.902 7.542 1.00 0.00 C ATOM 223 CD GLN A 15 49.156 48.399 6.143 1.00 0.00 C ATOM 224 OE1 GLN A 15 48.216 47.926 5.516 1.00 0.00 O ATOM 225 NE2 GLN A 15 49.851 49.377 5.615 1.00 0.00 N ATOM 0 H GLN A 15 47.342 49.300 10.630 1.00 0.00 H new ATOM 0 HA GLN A 15 49.073 46.945 10.104 1.00 0.00 H new ATOM 0 HB2 GLN A 15 47.603 48.272 8.427 1.00 0.00 H new ATOM 0 HB3 GLN A 15 48.740 49.591 8.625 1.00 0.00 H new ATOM 0 HG2 GLN A 15 50.579 48.155 7.741 1.00 0.00 H new ATOM 0 HG3 GLN A 15 49.463 46.815 7.570 1.00 0.00 H new ATOM 0 HE21 GLN A 15 50.636 49.779 6.127 1.00 0.00 H new ATOM 0 HE22 GLN A 15 49.607 49.736 4.692 1.00 0.00 H new ATOM 234 N LYS A 16 51.325 47.732 10.683 1.00 0.00 N ATOM 235 CA LYS A 16 52.721 48.138 11.004 1.00 0.00 C ATOM 236 C LYS A 16 53.474 48.148 9.640 1.00 0.00 C ATOM 237 O LYS A 16 53.647 47.071 9.063 1.00 0.00 O ATOM 238 CB LYS A 16 53.266 47.111 12.045 1.00 0.00 C ATOM 239 CG LYS A 16 54.640 47.457 12.674 1.00 0.00 C ATOM 240 CD LYS A 16 55.134 46.450 13.748 1.00 0.00 C ATOM 241 CE LYS A 16 55.783 45.140 13.246 1.00 0.00 C ATOM 242 NZ LYS A 16 57.175 45.366 12.757 1.00 0.00 N ATOM 0 H LYS A 16 51.227 46.739 10.472 1.00 0.00 H new ATOM 0 HA LYS A 16 52.833 49.124 11.456 1.00 0.00 H new ATOM 0 HB2 LYS A 16 52.535 47.011 12.847 1.00 0.00 H new ATOM 0 HB3 LYS A 16 53.343 46.137 11.561 1.00 0.00 H new ATOM 0 HG2 LYS A 16 55.384 47.514 11.879 1.00 0.00 H new ATOM 0 HG3 LYS A 16 54.579 48.447 13.125 1.00 0.00 H new ATOM 0 HD2 LYS A 16 55.856 46.962 14.384 1.00 0.00 H new ATOM 0 HD3 LYS A 16 54.285 46.186 14.379 1.00 0.00 H new ATOM 0 HE2 LYS A 16 55.795 44.407 14.053 1.00 0.00 H new ATOM 0 HE3 LYS A 16 55.179 44.719 12.442 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 57.578 44.465 12.428 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 57.160 46.046 11.970 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 57.758 45.744 13.531 1.00 0.00 H new ATOM 256 N LEU A 17 53.841 49.330 9.087 1.00 0.00 N ATOM 257 CA LEU A 17 54.264 49.452 7.652 1.00 0.00 C ATOM 258 C LEU A 17 55.556 48.632 7.302 1.00 0.00 C ATOM 259 O LEU A 17 56.698 49.057 7.499 1.00 0.00 O ATOM 260 CB LEU A 17 54.357 50.952 7.226 1.00 0.00 C ATOM 261 CG LEU A 17 54.216 51.346 5.720 1.00 0.00 C ATOM 262 CD1 LEU A 17 55.317 50.806 4.788 1.00 0.00 C ATOM 263 CD2 LEU A 17 52.837 51.023 5.119 1.00 0.00 C ATOM 0 H LEU A 17 53.856 50.211 9.600 1.00 0.00 H new ATOM 0 HA LEU A 17 53.481 48.987 7.052 1.00 0.00 H new ATOM 0 HB2 LEU A 17 53.588 51.494 7.776 1.00 0.00 H new ATOM 0 HB3 LEU A 17 55.320 51.328 7.571 1.00 0.00 H new ATOM 0 HG LEU A 17 54.338 52.428 5.763 1.00 0.00 H new ATOM 0 HD11 LEU A 17 55.124 51.137 3.767 1.00 0.00 H new ATOM 0 HD12 LEU A 17 56.287 51.182 5.114 1.00 0.00 H new ATOM 0 HD13 LEU A 17 55.320 49.717 4.822 1.00 0.00 H new ATOM 0 HD21 LEU A 17 52.817 51.325 4.072 1.00 0.00 H new ATOM 0 HD22 LEU A 17 52.651 49.951 5.191 1.00 0.00 H new ATOM 0 HD23 LEU A 17 52.065 51.563 5.668 1.00 0.00 H new ATOM 275 N VAL A 18 55.301 47.438 6.763 1.00 0.00 N ATOM 276 CA VAL A 18 56.306 46.523 6.172 1.00 0.00 C ATOM 277 C VAL A 18 55.511 45.888 4.988 1.00 0.00 C ATOM 278 O VAL A 18 54.688 44.986 5.184 1.00 0.00 O ATOM 279 CB VAL A 18 56.957 45.483 7.162 1.00 0.00 C ATOM 280 CG1 VAL A 18 57.999 46.123 8.106 1.00 0.00 C ATOM 281 CG2 VAL A 18 56.000 44.629 8.028 1.00 0.00 C ATOM 0 H VAL A 18 54.355 47.058 6.720 1.00 0.00 H new ATOM 0 HA VAL A 18 57.209 47.047 5.859 1.00 0.00 H new ATOM 0 HB VAL A 18 57.424 44.800 6.452 1.00 0.00 H new ATOM 0 HG11 VAL A 18 58.412 45.358 8.764 1.00 0.00 H new ATOM 0 HG12 VAL A 18 58.801 46.566 7.516 1.00 0.00 H new ATOM 0 HG13 VAL A 18 57.520 46.897 8.706 1.00 0.00 H new ATOM 0 HG21 VAL A 18 56.582 43.959 8.660 1.00 0.00 H new ATOM 0 HG22 VAL A 18 55.394 45.284 8.654 1.00 0.00 H new ATOM 0 HG23 VAL A 18 55.349 44.042 7.380 1.00 0.00 H new ATOM 291 N PHE A 19 55.668 46.430 3.764 1.00 0.00 N ATOM 292 CA PHE A 19 54.820 46.034 2.606 1.00 0.00 C ATOM 293 C PHE A 19 55.209 44.618 2.073 1.00 0.00 C ATOM 294 O PHE A 19 56.362 44.373 1.702 1.00 0.00 O ATOM 295 CB PHE A 19 54.923 47.134 1.512 1.00 0.00 C ATOM 296 CG PHE A 19 53.851 47.051 0.406 1.00 0.00 C ATOM 297 CD1 PHE A 19 54.075 46.287 -0.746 1.00 0.00 C ATOM 298 CD2 PHE A 19 52.642 47.743 0.544 1.00 0.00 C ATOM 299 CE1 PHE A 19 53.105 46.217 -1.743 1.00 0.00 C ATOM 300 CE2 PHE A 19 51.675 47.675 -0.457 1.00 0.00 C ATOM 301 CZ PHE A 19 51.907 46.913 -1.599 1.00 0.00 C ATOM 0 H PHE A 19 56.368 47.139 3.545 1.00 0.00 H new ATOM 0 HA PHE A 19 53.779 45.955 2.920 1.00 0.00 H new ATOM 0 HB2 PHE A 19 54.855 48.111 1.991 1.00 0.00 H new ATOM 0 HB3 PHE A 19 55.908 47.074 1.049 1.00 0.00 H new ATOM 0 HD1 PHE A 19 55.004 45.749 -0.862 1.00 0.00 H new ATOM 0 HD2 PHE A 19 52.458 48.332 1.430 1.00 0.00 H new ATOM 0 HE1 PHE A 19 53.282 45.623 -2.628 1.00 0.00 H new ATOM 0 HE2 PHE A 19 50.745 48.214 -0.347 1.00 0.00 H new ATOM 0 HZ PHE A 19 51.157 46.861 -2.374 1.00 0.00 H new ATOM 311 N PHE A 20 54.228 43.706 2.018 1.00 0.00 N ATOM 312 CA PHE A 20 54.432 42.343 1.464 1.00 0.00 C ATOM 313 C PHE A 20 53.915 42.315 -0.005 1.00 0.00 C ATOM 314 O PHE A 20 52.721 42.496 -0.266 1.00 0.00 O ATOM 315 CB PHE A 20 53.722 41.285 2.354 1.00 0.00 C ATOM 316 CG PHE A 20 54.388 41.015 3.717 1.00 0.00 C ATOM 317 CD1 PHE A 20 55.389 40.043 3.838 1.00 0.00 C ATOM 318 CD2 PHE A 20 53.996 41.738 4.849 1.00 0.00 C ATOM 319 CE1 PHE A 20 55.989 39.802 5.073 1.00 0.00 C ATOM 320 CE2 PHE A 20 54.595 41.494 6.082 1.00 0.00 C ATOM 321 CZ PHE A 20 55.592 40.528 6.193 1.00 0.00 C ATOM 0 H PHE A 20 53.279 43.880 2.350 1.00 0.00 H new ATOM 0 HA PHE A 20 55.493 42.092 1.461 1.00 0.00 H new ATOM 0 HB2 PHE A 20 52.696 41.610 2.528 1.00 0.00 H new ATOM 0 HB3 PHE A 20 53.670 40.347 1.802 1.00 0.00 H new ATOM 0 HD1 PHE A 20 55.697 39.478 2.971 1.00 0.00 H new ATOM 0 HD2 PHE A 20 53.225 42.489 4.766 1.00 0.00 H new ATOM 0 HE1 PHE A 20 56.762 39.052 5.161 1.00 0.00 H new ATOM 0 HE2 PHE A 20 54.286 42.054 6.952 1.00 0.00 H new ATOM 0 HZ PHE A 20 56.058 40.342 7.149 1.00 0.00 H new ATOM 331 N ALA A 21 54.825 42.079 -0.963 1.00 0.00 N ATOM 332 CA ALA A 21 54.461 41.910 -2.392 1.00 0.00 C ATOM 333 C ALA A 21 53.740 40.557 -2.709 1.00 0.00 C ATOM 334 O ALA A 21 53.961 39.547 -2.028 1.00 0.00 O ATOM 335 CB ALA A 21 55.789 42.059 -3.163 1.00 0.00 C ATOM 0 H ALA A 21 55.825 41.999 -0.779 1.00 0.00 H new ATOM 0 HA ALA A 21 53.724 42.656 -2.689 1.00 0.00 H new ATOM 0 HB1 ALA A 21 55.604 41.946 -4.231 1.00 0.00 H new ATOM 0 HB2 ALA A 21 56.213 43.044 -2.970 1.00 0.00 H new ATOM 0 HB3 ALA A 21 56.489 41.292 -2.833 1.00 0.00 H new ATOM 341 N GLU A 22 52.895 40.526 -3.761 1.00 0.00 N ATOM 342 CA GLU A 22 52.170 39.285 -4.186 1.00 0.00 C ATOM 343 C GLU A 22 53.080 38.246 -4.950 1.00 0.00 C ATOM 344 O GLU A 22 52.912 37.958 -6.138 1.00 0.00 O ATOM 345 CB GLU A 22 50.905 39.699 -4.993 1.00 0.00 C ATOM 346 CG GLU A 22 49.733 40.329 -4.192 1.00 0.00 C ATOM 347 CD GLU A 22 48.552 40.738 -5.064 1.00 0.00 C ATOM 348 OE1 GLU A 22 47.929 39.859 -5.693 1.00 0.00 O ATOM 349 OE2 GLU A 22 48.241 41.945 -5.123 1.00 0.00 O ATOM 0 H GLU A 22 52.690 41.341 -4.339 1.00 0.00 H new ATOM 0 HA GLU A 22 51.862 38.743 -3.292 1.00 0.00 H new ATOM 0 HB2 GLU A 22 51.211 40.409 -5.761 1.00 0.00 H new ATOM 0 HB3 GLU A 22 50.527 38.816 -5.508 1.00 0.00 H new ATOM 0 HG2 GLU A 22 49.391 39.616 -3.442 1.00 0.00 H new ATOM 0 HG3 GLU A 22 50.099 41.205 -3.656 1.00 0.00 H new ATOM 356 N ASP A 23 54.034 37.674 -4.199 1.00 0.00 N ATOM 357 CA ASP A 23 54.956 36.590 -4.629 1.00 0.00 C ATOM 358 C ASP A 23 55.669 36.144 -3.308 1.00 0.00 C ATOM 359 O ASP A 23 56.603 36.798 -2.827 1.00 0.00 O ATOM 360 CB ASP A 23 55.955 37.026 -5.739 1.00 0.00 C ATOM 361 CG ASP A 23 56.715 35.857 -6.366 1.00 0.00 C ATOM 362 OD1 ASP A 23 56.175 35.222 -7.296 1.00 0.00 O ATOM 363 OD2 ASP A 23 57.845 35.562 -5.923 1.00 0.00 O ATOM 0 H ASP A 23 54.198 37.960 -3.234 1.00 0.00 H new ATOM 0 HA ASP A 23 54.416 35.770 -5.103 1.00 0.00 H new ATOM 0 HB2 ASP A 23 55.410 37.556 -6.520 1.00 0.00 H new ATOM 0 HB3 ASP A 23 56.671 37.730 -5.316 1.00 0.00 H new ATOM 368 N VAL A 24 55.168 35.072 -2.670 1.00 0.00 N ATOM 369 CA VAL A 24 55.717 34.555 -1.378 1.00 0.00 C ATOM 370 C VAL A 24 55.632 32.994 -1.448 1.00 0.00 C ATOM 371 O VAL A 24 54.600 32.421 -1.817 1.00 0.00 O ATOM 372 CB VAL A 24 54.993 35.123 -0.099 1.00 0.00 C ATOM 373 CG1 VAL A 24 55.630 34.632 1.227 1.00 0.00 C ATOM 374 CG2 VAL A 24 54.944 36.667 0.003 1.00 0.00 C ATOM 0 H VAL A 24 54.376 34.534 -3.022 1.00 0.00 H new ATOM 0 HA VAL A 24 56.746 34.896 -1.265 1.00 0.00 H new ATOM 0 HB VAL A 24 53.982 34.737 -0.231 1.00 0.00 H new ATOM 0 HG11 VAL A 24 55.087 35.058 2.071 1.00 0.00 H new ATOM 0 HG12 VAL A 24 55.579 33.544 1.274 1.00 0.00 H new ATOM 0 HG13 VAL A 24 56.672 34.949 1.269 1.00 0.00 H new ATOM 0 HG21 VAL A 24 54.426 36.955 0.918 1.00 0.00 H new ATOM 0 HG22 VAL A 24 55.959 37.063 0.021 1.00 0.00 H new ATOM 0 HG23 VAL A 24 54.412 37.072 -0.858 1.00 0.00 H new ATOM 384 N GLY A 25 56.719 32.308 -1.057 1.00 0.00 N ATOM 385 CA GLY A 25 56.784 30.823 -1.102 1.00 0.00 C ATOM 386 C GLY A 25 57.426 30.284 -2.392 1.00 0.00 C ATOM 387 O GLY A 25 56.718 29.843 -3.298 1.00 0.00 O ATOM 0 H GLY A 25 57.568 32.750 -0.705 1.00 0.00 H new ATOM 0 HA2 GLY A 25 57.352 30.464 -0.244 1.00 0.00 H new ATOM 0 HA3 GLY A 25 55.776 30.419 -1.009 1.00 0.00 H new ATOM 391 N SER A 26 58.765 30.320 -2.463 1.00 0.00 N ATOM 392 CA SER A 26 59.528 29.836 -3.653 1.00 0.00 C ATOM 393 C SER A 26 60.687 28.877 -3.224 1.00 0.00 C ATOM 394 O SER A 26 61.877 29.188 -3.335 1.00 0.00 O ATOM 395 CB SER A 26 59.985 31.065 -4.478 1.00 0.00 C ATOM 396 OG SER A 26 58.870 31.775 -5.019 1.00 0.00 O ATOM 0 H SER A 26 59.356 30.679 -1.713 1.00 0.00 H new ATOM 0 HA SER A 26 58.896 29.229 -4.301 1.00 0.00 H new ATOM 0 HB2 SER A 26 60.571 31.732 -3.845 1.00 0.00 H new ATOM 0 HB3 SER A 26 60.638 30.739 -5.288 1.00 0.00 H new ATOM 0 HG SER A 26 59.191 32.546 -5.533 1.00 0.00 H new ATOM 402 N ASN A 27 60.303 27.692 -2.715 1.00 0.00 N ATOM 403 CA ASN A 27 61.232 26.599 -2.289 1.00 0.00 C ATOM 404 C ASN A 27 60.434 25.270 -2.026 1.00 0.00 C ATOM 405 O ASN A 27 60.809 24.218 -2.548 1.00 0.00 O ATOM 406 CB ASN A 27 62.129 27.000 -1.073 1.00 0.00 C ATOM 407 CG ASN A 27 63.363 26.112 -0.882 1.00 0.00 C ATOM 408 OD1 ASN A 27 63.319 25.076 -0.235 1.00 0.00 O ATOM 409 ND2 ASN A 27 64.498 26.460 -1.438 1.00 0.00 N ATOM 0 H ASN A 27 59.321 27.451 -2.581 1.00 0.00 H new ATOM 0 HA ASN A 27 61.924 26.422 -3.113 1.00 0.00 H new ATOM 0 HB2 ASN A 27 62.455 28.032 -1.201 1.00 0.00 H new ATOM 0 HB3 ASN A 27 61.527 26.966 -0.165 1.00 0.00 H new ATOM 0 HD21 ASN A 27 65.323 25.870 -1.326 1.00 0.00 H new ATOM 0 HD22 ASN A 27 64.557 27.321 -1.982 1.00 0.00 H new ATOM 416 N LYS A 28 59.346 25.314 -1.222 1.00 0.00 N ATOM 417 CA LYS A 28 58.474 24.138 -0.937 1.00 0.00 C ATOM 418 C LYS A 28 57.588 23.659 -2.141 1.00 0.00 C ATOM 419 O LYS A 28 57.157 24.452 -2.984 1.00 0.00 O ATOM 420 CB LYS A 28 57.655 24.435 0.362 1.00 0.00 C ATOM 421 CG LYS A 28 56.561 25.541 0.298 1.00 0.00 C ATOM 422 CD LYS A 28 56.059 26.061 1.668 1.00 0.00 C ATOM 423 CE LYS A 28 55.004 25.179 2.369 1.00 0.00 C ATOM 424 NZ LYS A 28 54.586 25.819 3.651 1.00 0.00 N ATOM 0 H LYS A 28 59.043 26.165 -0.749 1.00 0.00 H new ATOM 0 HA LYS A 28 59.119 23.275 -0.773 1.00 0.00 H new ATOM 0 HB2 LYS A 28 57.175 23.507 0.674 1.00 0.00 H new ATOM 0 HB3 LYS A 28 58.361 24.708 1.147 1.00 0.00 H new ATOM 0 HG2 LYS A 28 56.954 26.384 -0.269 1.00 0.00 H new ATOM 0 HG3 LYS A 28 55.708 25.152 -0.258 1.00 0.00 H new ATOM 0 HD2 LYS A 28 56.916 26.168 2.332 1.00 0.00 H new ATOM 0 HD3 LYS A 28 55.639 27.057 1.527 1.00 0.00 H new ATOM 0 HE2 LYS A 28 54.139 25.044 1.720 1.00 0.00 H new ATOM 0 HE3 LYS A 28 55.415 24.188 2.563 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 53.875 25.223 4.121 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 55.414 25.926 4.272 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 54.177 26.755 3.455 1.00 0.00 H new ATOM 438 N GLY A 29 57.314 22.346 -2.194 1.00 0.00 N ATOM 439 CA GLY A 29 56.512 21.737 -3.286 1.00 0.00 C ATOM 440 C GLY A 29 56.502 20.201 -3.194 1.00 0.00 C ATOM 441 O GLY A 29 55.679 19.631 -2.474 1.00 0.00 O ATOM 0 H GLY A 29 57.634 21.677 -1.494 1.00 0.00 H new ATOM 0 HA2 GLY A 29 55.489 22.111 -3.239 1.00 0.00 H new ATOM 0 HA3 GLY A 29 56.919 22.041 -4.250 1.00 0.00 H new ATOM 445 N ALA A 30 57.427 19.545 -3.909 1.00 0.00 N ATOM 446 CA ALA A 30 57.604 18.070 -3.860 1.00 0.00 C ATOM 447 C ALA A 30 59.105 17.698 -3.668 1.00 0.00 C ATOM 448 O ALA A 30 59.980 18.177 -4.399 1.00 0.00 O ATOM 449 CB ALA A 30 57.054 17.476 -5.171 1.00 0.00 C ATOM 0 H ALA A 30 58.078 20.013 -4.540 1.00 0.00 H new ATOM 0 HA ALA A 30 57.060 17.659 -3.010 1.00 0.00 H new ATOM 0 HB1 ALA A 30 57.173 16.393 -5.158 1.00 0.00 H new ATOM 0 HB2 ALA A 30 55.997 17.723 -5.267 1.00 0.00 H new ATOM 0 HB3 ALA A 30 57.602 17.891 -6.017 1.00 0.00 H new ATOM 455 N ILE A 31 59.396 16.814 -2.699 1.00 0.00 N ATOM 456 CA ILE A 31 60.776 16.285 -2.468 1.00 0.00 C ATOM 457 C ILE A 31 60.755 14.805 -2.989 1.00 0.00 C ATOM 458 O ILE A 31 60.334 13.893 -2.272 1.00 0.00 O ATOM 459 CB ILE A 31 61.207 16.474 -0.964 1.00 0.00 C ATOM 460 CG1 ILE A 31 61.184 17.960 -0.470 1.00 0.00 C ATOM 461 CG2 ILE A 31 62.620 15.890 -0.690 1.00 0.00 C ATOM 462 CD1 ILE A 31 60.965 18.145 1.043 1.00 0.00 C ATOM 0 H ILE A 31 58.699 16.442 -2.054 1.00 0.00 H new ATOM 0 HA ILE A 31 61.546 16.831 -3.012 1.00 0.00 H new ATOM 0 HB ILE A 31 60.452 15.924 -0.402 1.00 0.00 H new ATOM 0 HG12 ILE A 31 62.127 18.432 -0.745 1.00 0.00 H new ATOM 0 HG13 ILE A 31 60.395 18.491 -1.003 1.00 0.00 H new ATOM 0 HG21 ILE A 31 62.879 16.041 0.358 1.00 0.00 H new ATOM 0 HG22 ILE A 31 62.623 14.823 -0.915 1.00 0.00 H new ATOM 0 HG23 ILE A 31 63.351 16.395 -1.321 1.00 0.00 H new ATOM 0 HD11 ILE A 31 60.965 19.208 1.283 1.00 0.00 H new ATOM 0 HD12 ILE A 31 60.008 17.709 1.328 1.00 0.00 H new ATOM 0 HD13 ILE A 31 61.767 17.649 1.590 1.00 0.00 H new ATOM 474 N ILE A 32 61.170 14.588 -4.254 1.00 0.00 N ATOM 475 CA ILE A 32 61.191 13.231 -4.902 1.00 0.00 C ATOM 476 C ILE A 32 62.466 13.034 -5.795 1.00 0.00 C ATOM 477 O ILE A 32 63.219 12.082 -5.572 1.00 0.00 O ATOM 478 CB ILE A 32 59.857 12.793 -5.629 1.00 0.00 C ATOM 479 CG1 ILE A 32 59.309 13.771 -6.716 1.00 0.00 C ATOM 480 CG2 ILE A 32 58.735 12.431 -4.623 1.00 0.00 C ATOM 481 CD1 ILE A 32 58.471 13.115 -7.831 1.00 0.00 C ATOM 0 H ILE A 32 61.501 15.335 -4.865 1.00 0.00 H new ATOM 0 HA ILE A 32 61.254 12.533 -4.067 1.00 0.00 H new ATOM 0 HB ILE A 32 60.164 11.903 -6.178 1.00 0.00 H new ATOM 0 HG12 ILE A 32 58.699 14.529 -6.225 1.00 0.00 H new ATOM 0 HG13 ILE A 32 60.152 14.288 -7.174 1.00 0.00 H new ATOM 0 HG21 ILE A 32 57.838 12.136 -5.168 1.00 0.00 H new ATOM 0 HG22 ILE A 32 59.064 11.605 -3.993 1.00 0.00 H new ATOM 0 HG23 ILE A 32 58.512 13.297 -3.999 1.00 0.00 H new ATOM 0 HD11 ILE A 32 58.139 13.879 -8.534 1.00 0.00 H new ATOM 0 HD12 ILE A 32 59.078 12.378 -8.357 1.00 0.00 H new ATOM 0 HD13 ILE A 32 57.603 12.623 -7.392 1.00 0.00 H new ATOM 493 N GLY A 33 62.713 13.899 -6.798 1.00 0.00 N ATOM 494 CA GLY A 33 63.895 13.783 -7.690 1.00 0.00 C ATOM 495 C GLY A 33 64.004 14.963 -8.674 1.00 0.00 C ATOM 496 O GLY A 33 64.654 15.965 -8.370 1.00 0.00 O ATOM 0 H GLY A 33 62.109 14.692 -7.016 1.00 0.00 H new ATOM 0 HA2 GLY A 33 64.800 13.733 -7.085 1.00 0.00 H new ATOM 0 HA3 GLY A 33 63.834 12.850 -8.250 1.00 0.00 H new ATOM 500 N LEU A 34 63.358 14.847 -9.845 1.00 0.00 N ATOM 501 CA LEU A 34 63.312 15.942 -10.858 1.00 0.00 C ATOM 502 C LEU A 34 62.162 16.962 -10.539 1.00 0.00 C ATOM 503 O LEU A 34 61.036 16.576 -10.202 1.00 0.00 O ATOM 504 CB LEU A 34 63.111 15.353 -12.292 1.00 0.00 C ATOM 505 CG LEU A 34 64.228 14.551 -13.021 1.00 0.00 C ATOM 506 CD1 LEU A 34 65.526 15.344 -13.254 1.00 0.00 C ATOM 507 CD2 LEU A 34 64.542 13.180 -12.398 1.00 0.00 C ATOM 0 H LEU A 34 62.854 14.006 -10.125 1.00 0.00 H new ATOM 0 HA LEU A 34 64.264 16.471 -10.817 1.00 0.00 H new ATOM 0 HB2 LEU A 34 62.238 14.702 -12.244 1.00 0.00 H new ATOM 0 HB3 LEU A 34 62.851 16.189 -12.941 1.00 0.00 H new ATOM 0 HG LEU A 34 63.782 14.362 -13.997 1.00 0.00 H new ATOM 0 HD11 LEU A 34 66.251 14.712 -13.767 1.00 0.00 H new ATOM 0 HD12 LEU A 34 65.312 16.221 -13.865 1.00 0.00 H new ATOM 0 HD13 LEU A 34 65.935 15.662 -12.295 1.00 0.00 H new ATOM 0 HD21 LEU A 34 65.331 12.692 -12.970 1.00 0.00 H new ATOM 0 HD22 LEU A 34 64.871 13.315 -11.368 1.00 0.00 H new ATOM 0 HD23 LEU A 34 63.646 12.559 -12.414 1.00 0.00 H new ATOM 519 N MET A 35 62.440 18.269 -10.693 1.00 0.00 N ATOM 520 CA MET A 35 61.425 19.346 -10.505 1.00 0.00 C ATOM 521 C MET A 35 60.735 19.674 -11.869 1.00 0.00 C ATOM 522 O MET A 35 61.382 20.151 -12.807 1.00 0.00 O ATOM 523 CB MET A 35 62.153 20.564 -9.869 1.00 0.00 C ATOM 524 CG MET A 35 61.250 21.651 -9.243 1.00 0.00 C ATOM 525 SD MET A 35 60.233 22.507 -10.469 1.00 0.00 S ATOM 526 CE MET A 35 61.354 23.807 -11.019 1.00 0.00 C ATOM 0 H MET A 35 63.364 18.617 -10.949 1.00 0.00 H new ATOM 0 HA MET A 35 60.622 19.038 -9.836 1.00 0.00 H new ATOM 0 HB2 MET A 35 62.828 20.194 -9.097 1.00 0.00 H new ATOM 0 HB3 MET A 35 62.771 21.032 -10.636 1.00 0.00 H new ATOM 0 HG2 MET A 35 60.602 21.193 -8.496 1.00 0.00 H new ATOM 0 HG3 MET A 35 61.872 22.378 -8.722 1.00 0.00 H new ATOM 0 HE1 MET A 35 60.855 24.426 -11.764 1.00 0.00 H new ATOM 0 HE2 MET A 35 61.641 24.424 -10.168 1.00 0.00 H new ATOM 0 HE3 MET A 35 62.245 23.358 -11.458 1.00 0.00 H new ATOM 536 N VAL A 36 59.417 19.421 -11.978 1.00 0.00 N ATOM 537 CA VAL A 36 58.631 19.721 -13.214 1.00 0.00 C ATOM 538 C VAL A 36 58.023 21.163 -13.119 1.00 0.00 C ATOM 539 O VAL A 36 57.004 21.397 -12.463 1.00 0.00 O ATOM 540 CB VAL A 36 57.645 18.542 -13.531 1.00 0.00 C ATOM 541 CG1 VAL A 36 56.471 18.336 -12.544 1.00 0.00 C ATOM 542 CG2 VAL A 36 57.077 18.608 -14.966 1.00 0.00 C ATOM 0 H VAL A 36 58.863 19.008 -11.228 1.00 0.00 H new ATOM 0 HA VAL A 36 59.265 19.763 -14.100 1.00 0.00 H new ATOM 0 HB VAL A 36 58.297 17.676 -13.414 1.00 0.00 H new ATOM 0 HG11 VAL A 36 55.863 17.493 -12.872 1.00 0.00 H new ATOM 0 HG12 VAL A 36 56.864 18.134 -11.548 1.00 0.00 H new ATOM 0 HG13 VAL A 36 55.857 19.236 -12.516 1.00 0.00 H new ATOM 0 HG21 VAL A 36 56.402 17.768 -15.129 1.00 0.00 H new ATOM 0 HG22 VAL A 36 56.532 19.543 -15.099 1.00 0.00 H new ATOM 0 HG23 VAL A 36 57.896 18.560 -15.684 1.00 0.00 H new ATOM 552 N GLY A 37 58.695 22.140 -13.749 1.00 0.00 N ATOM 553 CA GLY A 37 58.301 23.568 -13.650 1.00 0.00 C ATOM 554 C GLY A 37 59.141 24.463 -14.574 1.00 0.00 C ATOM 555 O GLY A 37 60.161 25.015 -14.159 1.00 0.00 O ATOM 0 H GLY A 37 59.514 21.974 -14.334 1.00 0.00 H new ATOM 0 HA2 GLY A 37 57.247 23.672 -13.906 1.00 0.00 H new ATOM 0 HA3 GLY A 37 58.414 23.904 -12.619 1.00 0.00 H new ATOM 559 N GLY A 38 58.701 24.595 -15.829 1.00 0.00 N ATOM 560 CA GLY A 38 59.432 25.384 -16.850 1.00 0.00 C ATOM 561 C GLY A 38 58.594 25.553 -18.126 1.00 0.00 C ATOM 562 O GLY A 38 58.693 24.735 -19.043 1.00 0.00 O ATOM 0 H GLY A 38 57.841 24.168 -16.172 1.00 0.00 H new ATOM 0 HA2 GLY A 38 59.684 26.364 -16.445 1.00 0.00 H new ATOM 0 HA3 GLY A 38 60.372 24.888 -17.092 1.00 0.00 H new ATOM 566 N VAL A 39 57.757 26.600 -18.163 1.00 0.00 N ATOM 567 CA VAL A 39 56.861 26.893 -19.326 1.00 0.00 C ATOM 568 C VAL A 39 56.926 28.404 -19.735 1.00 0.00 C ATOM 569 O VAL A 39 57.373 28.695 -20.847 1.00 0.00 O ATOM 570 CB VAL A 39 55.441 26.243 -19.135 1.00 0.00 C ATOM 571 CG1 VAL A 39 54.551 26.838 -18.018 1.00 0.00 C ATOM 572 CG2 VAL A 39 54.625 26.193 -20.445 1.00 0.00 C ATOM 0 H VAL A 39 57.671 27.272 -17.401 1.00 0.00 H new ATOM 0 HA VAL A 39 57.230 26.393 -20.222 1.00 0.00 H new ATOM 0 HB VAL A 39 55.705 25.237 -18.809 1.00 0.00 H new ATOM 0 HG11 VAL A 39 53.601 26.305 -17.987 1.00 0.00 H new ATOM 0 HG12 VAL A 39 55.056 26.735 -17.057 1.00 0.00 H new ATOM 0 HG13 VAL A 39 54.369 27.893 -18.221 1.00 0.00 H new ATOM 0 HG21 VAL A 39 53.655 25.735 -20.252 1.00 0.00 H new ATOM 0 HG22 VAL A 39 54.480 27.205 -20.822 1.00 0.00 H new ATOM 0 HG23 VAL A 39 55.164 25.604 -21.187 1.00 0.00 H new ATOM 582 N VAL A 40 56.506 29.347 -18.865 1.00 0.00 N ATOM 583 CA VAL A 40 56.649 30.813 -19.105 1.00 0.00 C ATOM 584 C VAL A 40 57.942 31.343 -18.415 1.00 0.00 C ATOM 585 O VAL A 40 58.926 31.620 -19.138 1.00 0.00 O ATOM 586 CB VAL A 40 55.299 31.547 -18.769 1.00 0.00 C ATOM 587 CG1 VAL A 40 54.902 31.614 -17.274 1.00 0.00 C ATOM 588 CG2 VAL A 40 55.233 32.975 -19.353 1.00 0.00 C ATOM 589 OXT VAL A 40 57.992 31.469 -17.169 1.00 0.00 O ATOM 0 H VAL A 40 56.058 29.122 -17.976 1.00 0.00 H new ATOM 0 HA VAL A 40 56.809 31.040 -20.159 1.00 0.00 H new ATOM 0 HB VAL A 40 54.573 30.896 -19.255 1.00 0.00 H new ATOM 0 HG11 VAL A 40 53.955 32.143 -17.172 1.00 0.00 H new ATOM 0 HG12 VAL A 40 54.797 30.603 -16.880 1.00 0.00 H new ATOM 0 HG13 VAL A 40 55.675 32.143 -16.716 1.00 0.00 H new ATOM 0 HG21 VAL A 40 54.279 33.432 -19.089 1.00 0.00 H new ATOM 0 HG22 VAL A 40 56.048 33.573 -18.945 1.00 0.00 H new ATOM 0 HG23 VAL A 40 55.325 32.929 -20.438 1.00 0.00 H new TER 599 VAL A 40 HETATM 600 CG1 23Y A 101 46.059 41.062 1.645 1.00 0.00 C HETATM 601 CG9 23Y A 101 46.288 40.329 0.465 1.00 0.00 C HETATM 602 CG8 23Y A 101 45.334 39.421 0.015 1.00 0.00 C HETATM 603 OG2 23Y A 101 46.905 41.977 2.214 1.00 0.00 O HETATM 604 CG3 23Y A 101 46.169 42.620 3.293 1.00 0.00 C HETATM 605 CG5 23Y A 101 44.861 40.849 2.390 1.00 0.00 C HETATM 606 CG6 23Y A 101 43.897 39.869 1.954 1.00 0.00 C HETATM 607 CG7 23Y A 101 44.171 39.188 0.756 1.00 0.00 C HETATM 608 CG4 23Y A 101 44.931 41.725 3.643 1.00 0.00 C HETATM 609 CB1 23Y A 101 48.114 42.137 4.901 1.00 0.00 C HETATM 610 CB2 23Y A 101 48.915 42.474 5.991 1.00 0.00 C HETATM 611 CB3 23Y A 101 48.668 43.648 6.699 1.00 0.00 C HETATM 612 OB3 23Y A 101 49.449 43.982 7.773 1.00 0.00 O HETATM 613 CB4 23Y A 101 47.620 44.483 6.323 1.00 0.00 C HETATM 614 CB5 23Y A 101 46.821 44.149 5.232 1.00 0.00 C HETATM 615 CB6 23Y A 101 47.062 42.974 4.507 1.00 0.00 C HETATM 616 CC1 23Y A 101 42.891 43.245 3.140 1.00 0.00 C HETATM 617 CC2 23Y A 101 41.772 43.957 3.559 1.00 0.00 C HETATM 618 OC2 23Y A 101 41.009 44.629 2.642 1.00 0.00 O HETATM 619 CC3 23Y A 101 41.429 43.984 4.908 1.00 0.00 C HETATM 620 CC4 23Y A 101 42.204 43.301 5.839 1.00 0.00 C HETATM 621 OC4 23Y A 101 41.861 43.347 7.162 1.00 0.00 O HETATM 622 CC5 23Y A 101 43.323 42.583 5.423 1.00 0.00 C HETATM 623 CC6 23Y A 101 43.676 42.542 4.067 1.00 0.00 C HETATM 624 CD1 23Y A 101 42.643 39.570 2.794 1.00 0.00 C HETATM 625 CD2 23Y A 101 41.636 38.712 2.530 1.00 0.00 C HETATM 626 CE1 23Y A 101 38.938 38.796 5.286 1.00 0.00 C HETATM 627 CE2 23Y A 101 38.052 37.832 4.807 1.00 0.00 C HETATM 628 OE2 23Y A 101 36.913 37.536 5.505 1.00 0.00 O HETATM 629 CE3 23Y A 101 38.322 37.170 3.615 1.00 0.00 C HETATM 630 CE4 23Y A 101 39.477 37.464 2.898 1.00 0.00 C HETATM 631 CE5 23Y A 101 40.381 38.432 3.364 1.00 0.00 C HETATM 632 CE6 23Y A 101 40.090 39.098 4.567 1.00 0.00 C HETATM 633 CF5 23Y A 101 43.102 39.661 -3.707 1.00 0.00 C HETATM 634 OF 23Y A 101 43.706 39.268 -2.439 1.00 0.00 O HETATM 635 CF1 23Y A 101 45.160 39.118 -2.416 1.00 0.00 C HETATM 636 OF1 23Y A 101 45.598 38.649 -1.109 1.00 0.00 O HETATM 637 CF2 23Y A 101 45.588 38.063 -3.472 1.00 0.00 C HETATM 638 OF2 23Y A 101 47.011 37.991 -3.550 1.00 0.00 O HETATM 639 CF3 23Y A 101 45.003 38.401 -4.870 1.00 0.00 C HETATM 640 OF3 23Y A 101 45.273 37.337 -5.777 1.00 0.00 O HETATM 641 CF4 23Y A 101 43.472 38.640 -4.820 1.00 0.00 C HETATM 642 OF4 23Y A 101 43.023 39.115 -6.088 1.00 0.00 O HETATM 643 CF6 23Y A 101 41.581 39.803 -3.500 1.00 0.00 C HETATM 644 OF6 23Y A 101 40.998 38.589 -3.022 1.00 0.00 O HETATM 0 HOF4 23Y A 101 43.262 38.467 -6.783 1.00 0.00 H new HETATM 0 HOF3 23Y A 101 46.109 36.894 -5.522 1.00 0.00 H new HETATM 0 HOF2 23Y A 101 47.330 38.585 -4.261 1.00 0.00 H new HETATM 0 HOE2 23Y A 101 36.408 36.844 5.029 1.00 0.00 H new HETATM 0 HOC4 23Y A 101 42.500 42.818 7.684 1.00 0.00 H new HETATM 0 HOC2 23Y A 101 40.264 45.073 3.099 1.00 0.00 H new HETATM 0 HOB3 23Y A 101 49.048 44.741 8.245 1.00 0.00 H new HETATM 0 HF62 23Y A 101 41.384 40.606 -2.790 1.00 0.00 H new HETATM 0 HF61 23Y A 101 41.110 40.087 -4.441 1.00 0.00 H new HETATM 0 HCG9 23Y A 101 47.212 40.472 -0.096 1.00 0.00 H new HETATM 0 HCG7 23Y A 101 43.453 38.453 0.392 1.00 0.00 H new HETATM 0 HCG4 23Y A 101 45.004 41.113 4.542 1.00 0.00 H new HETATM 0 HCG3 23Y A 101 45.806 43.593 2.962 1.00 0.00 H new HETATM 0 HCF6 23Y A 101 41.663 38.089 -2.504 1.00 0.00 H new HETATM 0 HCF5 23Y A 101 43.489 40.624 -4.040 1.00 0.00 H new HETATM 0 HCF4 23Y A 101 42.980 37.695 -4.588 1.00 0.00 H new HETATM 0 HCF3 23Y A 101 45.481 39.321 -5.206 1.00 0.00 H new HETATM 0 HCF2 23Y A 101 45.194 37.096 -3.158 1.00 0.00 H new HETATM 0 HCF1 23Y A 101 45.611 40.086 -2.633 1.00 0.00 H new HETATM 0 HCE6 23Y A 101 40.774 39.860 4.941 1.00 0.00 H new HETATM 0 HCE4 23Y A 101 39.682 36.938 1.966 1.00 0.00 H new HETATM 0 HCE3 23Y A 101 37.627 36.418 3.241 1.00 0.00 H new HETATM 0 HCE1 23Y A 101 38.728 39.312 6.223 1.00 0.00 H new HETATM 0 HCD2 23Y A 101 41.727 38.145 1.604 1.00 0.00 H new HETATM 0 HCD1 23Y A 101 42.557 40.126 3.728 1.00 0.00 H new HETATM 0 HCC5 23Y A 101 43.928 42.050 6.156 1.00 0.00 H new HETATM 0 HCC3 23Y A 101 40.551 44.542 5.235 1.00 0.00 H new HETATM 0 HCC1 23Y A 101 43.160 43.233 2.084 1.00 0.00 H new HETATM 0 HCB5 23Y A 101 46.002 44.806 4.940 1.00 0.00 H new HETATM 0 HCB4 23Y A 101 47.425 45.398 6.882 1.00 0.00 H new HETATM 0 HCB2 23Y A 101 49.734 41.819 6.289 1.00 0.00 H new HETATM 0 HCB1 23Y A 101 48.308 41.216 4.351 1.00 0.00 H new HETATM 677 CG1 23Y A 102 69.296 24.809 1.121 1.00 0.00 C HETATM 678 CG9 23Y A 102 69.615 25.703 2.152 1.00 0.00 C HETATM 679 CG8 23Y A 102 68.674 26.024 3.123 1.00 0.00 C HETATM 680 OG2 23Y A 102 70.125 24.426 0.101 1.00 0.00 O HETATM 681 CG3 23Y A 102 69.451 23.351 -0.609 1.00 0.00 C HETATM 682 CG5 23Y A 102 67.995 24.233 1.060 1.00 0.00 C HETATM 683 CG6 23Y A 102 66.998 24.578 2.045 1.00 0.00 C HETATM 684 CG7 23Y A 102 67.386 25.463 3.068 1.00 0.00 C HETATM 685 CG4 23Y A 102 67.936 23.372 -0.205 1.00 0.00 C HETATM 686 CB1 23Y A 102 69.817 24.611 -2.819 1.00 0.00 C HETATM 687 CB2 23Y A 102 70.055 24.628 -4.192 1.00 0.00 C HETATM 688 CB3 23Y A 102 70.183 23.432 -4.892 1.00 0.00 C HETATM 689 OB3 23Y A 102 70.415 23.459 -6.241 1.00 0.00 O HETATM 690 CB4 23Y A 102 70.076 22.216 -4.223 1.00 0.00 C HETATM 691 CB5 23Y A 102 69.840 22.196 -2.849 1.00 0.00 C HETATM 692 CB6 23Y A 102 69.710 23.393 -2.134 1.00 0.00 C HETATM 693 CC1 23Y A 102 67.555 21.076 0.935 1.00 0.00 C HETATM 694 CC2 23Y A 102 66.960 19.817 0.967 1.00 0.00 C HETATM 695 OC2 23Y A 102 67.198 18.967 2.013 1.00 0.00 O HETATM 696 CC3 23Y A 102 66.119 19.418 -0.066 1.00 0.00 C HETATM 697 CC4 23Y A 102 65.868 20.274 -1.133 1.00 0.00 C HETATM 698 OC4 23Y A 102 65.047 19.866 -2.150 1.00 0.00 O HETATM 699 CC5 23Y A 102 66.456 21.537 -1.166 1.00 0.00 C HETATM 700 CC6 23Y A 102 67.301 21.954 -0.129 1.00 0.00 C HETATM 701 CD1 23Y A 102 65.569 24.015 1.946 1.00 0.00 C HETATM 702 CD2 23Y A 102 64.524 24.194 2.781 1.00 0.00 C HETATM 703 CE1 23Y A 102 61.394 22.276 1.583 1.00 0.00 C HETATM 704 CE2 23Y A 102 60.467 22.669 2.546 1.00 0.00 C HETATM 705 OE2 23Y A 102 59.175 22.221 2.479 1.00 0.00 O HETATM 706 CE3 23Y A 102 60.851 23.522 3.574 1.00 0.00 C HETATM 707 CE4 23Y A 102 62.159 23.995 3.639 1.00 0.00 C HETATM 708 CE5 23Y A 102 63.105 23.615 2.675 1.00 0.00 C HETATM 709 CE6 23Y A 102 62.705 22.739 1.651 1.00 0.00 C HETATM 710 CF5 23Y A 102 66.419 28.835 5.781 1.00 0.00 C HETATM 711 OF 23Y A 102 67.236 28.196 4.755 1.00 0.00 O HETATM 712 CF1 23Y A 102 68.389 27.431 5.215 1.00 0.00 C HETATM 713 OF1 23Y A 102 69.136 26.931 4.078 1.00 0.00 O HETATM 714 CF2 23Y A 102 69.333 28.345 6.044 1.00 0.00 C HETATM 715 OF2 23Y A 102 70.379 27.571 6.632 1.00 0.00 O HETATM 716 CF3 23Y A 102 68.557 29.108 7.148 1.00 0.00 C HETATM 717 OF3 23Y A 102 69.404 30.082 7.745 1.00 0.00 O HETATM 718 CF4 23Y A 102 67.299 29.824 6.599 1.00 0.00 C HETATM 719 OF4 23Y A 102 66.573 30.357 7.706 1.00 0.00 O HETATM 720 CF6 23Y A 102 65.231 29.519 5.077 1.00 0.00 C HETATM 721 OF6 23Y A 102 64.440 28.566 4.368 1.00 0.00 O HETATM 0 HOF4 23Y A 102 67.146 30.974 8.206 1.00 0.00 H new HETATM 0 HOF3 23Y A 102 69.045 30.335 8.621 1.00 0.00 H new HETATM 0 HOF2 23Y A 102 70.968 28.158 7.151 1.00 0.00 H new HETATM 0 HOE2 23Y A 102 58.662 22.589 3.228 1.00 0.00 H new HETATM 0 HOC4 23Y A 102 64.973 20.580 -2.817 1.00 0.00 H new HETATM 0 HOC2 23Y A 102 66.703 18.133 1.876 1.00 0.00 H new HETATM 0 HOB3 23Y A 102 70.481 22.542 -6.580 1.00 0.00 H new HETATM 0 HF62 23Y A 102 64.614 30.033 5.814 1.00 0.00 H new HETATM 0 HF61 23Y A 102 65.600 30.277 4.386 1.00 0.00 H new HETATM 0 HCG9 23Y A 102 70.608 26.150 2.193 1.00 0.00 H new HETATM 0 HCG7 23Y A 102 66.665 25.722 3.843 1.00 0.00 H new HETATM 0 HCG4 23Y A 102 67.238 23.796 -0.927 1.00 0.00 H new HETATM 0 HCG3 23Y A 102 69.865 22.387 -0.313 1.00 0.00 H new HETATM 0 HCF6 23Y A 102 65.009 27.827 4.069 1.00 0.00 H new HETATM 0 HCF5 23Y A 102 66.020 28.114 6.494 1.00 0.00 H new HETATM 0 HCF4 23Y A 102 67.590 30.630 5.926 1.00 0.00 H new HETATM 0 HCF3 23Y A 102 68.236 28.367 7.880 1.00 0.00 H new HETATM 0 HCF2 23Y A 102 69.765 29.079 5.365 1.00 0.00 H new HETATM 0 HCF1 23Y A 102 68.031 26.603 5.826 1.00 0.00 H new HETATM 0 HCE6 23Y A 102 63.429 22.419 0.902 1.00 0.00 H new HETATM 0 HCE4 23Y A 102 62.451 24.667 4.446 1.00 0.00 H new HETATM 0 HCE3 23Y A 102 60.126 23.821 4.331 1.00 0.00 H new HETATM 0 HCE1 23Y A 102 61.093 21.607 0.777 1.00 0.00 H new HETATM 0 HCD2 23Y A 102 64.711 24.833 3.644 1.00 0.00 H new HETATM 0 HCD1 23Y A 102 65.374 23.383 1.080 1.00 0.00 H new HETATM 0 HCC5 23Y A 102 66.257 22.205 -2.004 1.00 0.00 H new HETATM 0 HCC3 23Y A 102 65.655 18.432 -0.039 1.00 0.00 H new HETATM 0 HCC1 23Y A 102 68.222 21.381 1.742 1.00 0.00 H new HETATM 0 HCB5 23Y A 102 69.756 21.242 -2.328 1.00 0.00 H new HETATM 0 HCB4 23Y A 102 70.177 21.280 -4.773 1.00 0.00 H new HETATM 0 HCB2 23Y A 102 70.141 25.579 -4.718 1.00 0.00 H new HETATM 0 HCB1 23Y A 102 69.714 25.550 -2.275 1.00 0.00 H new