USER MOD reduce.3.24.130724 H: found=0, std=0, add=359, rem=0, adj=19 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 Set 1.1: A 14 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Set 1.2: A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 ASP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 8 SER OG : rot 52:sc= 0.0126 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 15 GLN : amide:sc= 0.0665 X(o=0.066,f=-0.29) USER MOD Single : A 26 SER OG : rot -140:sc= -0.294 USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 101 23Y OB3 : rot -60:sc=-0.00388 USER MOD Single : A 101 23Y OC2 : rot 180:sc= 0 USER MOD Single : A 101 23Y OC4 : rot 136:sc= 0.19 USER MOD Single : A 101 23Y OE2 : rot 180:sc= 0 USER MOD Single : A 101 23Y OF2 : rot 180:sc= 0 USER MOD Single : A 101 23Y OF3 : rot -170:sc= 0 USER MOD Single : A 101 23Y OF4 : rot 180:sc= 0 USER MOD Single : A 101 23Y OF6 : rot 31:sc= 0.0383 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 23:sc= 0.0411 USER MOD Single : A 102 23Y OF2 : rot -95:sc= 0.0924 USER MOD Single : A 102 23Y OF3 : rot 180:sc= 0 USER MOD Single : A 102 23Y OF4 : rot 180:sc= 0.0943 USER MOD Single : A 102 23Y OF6 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 31.794 31.040 27.785 1.00 0.00 N ATOM 2 CA ASP A 1 33.080 31.775 27.903 1.00 0.00 C ATOM 3 C ASP A 1 34.040 31.490 26.697 1.00 0.00 C ATOM 4 O ASP A 1 34.310 32.410 25.922 1.00 0.00 O ATOM 5 CB ASP A 1 33.638 31.496 29.318 1.00 0.00 C ATOM 6 CG ASP A 1 34.769 32.443 29.684 1.00 0.00 C ATOM 7 OD1 ASP A 1 34.475 33.597 30.056 1.00 0.00 O ATOM 8 OD2 ASP A 1 35.944 32.044 29.573 1.00 0.00 O ATOM 0 H1 ASP A 1 31.192 31.259 28.604 1.00 0.00 H new ATOM 0 H2 ASP A 1 31.308 31.328 26.912 1.00 0.00 H new ATOM 0 H3 ASP A 1 31.980 30.017 27.756 1.00 0.00 H new ATOM 0 HA ASP A 1 32.944 32.853 27.820 1.00 0.00 H new ATOM 0 HB2 ASP A 1 32.835 31.591 30.049 1.00 0.00 H new ATOM 0 HB3 ASP A 1 33.996 30.468 29.370 1.00 0.00 H new ATOM 15 N ALA A 2 34.510 30.238 26.496 1.00 0.00 N ATOM 16 CA ALA A 2 35.361 29.881 25.334 1.00 0.00 C ATOM 17 C ALA A 2 34.520 29.507 24.076 1.00 0.00 C ATOM 18 O ALA A 2 33.679 28.602 24.116 1.00 0.00 O ATOM 19 CB ALA A 2 36.267 28.715 25.768 1.00 0.00 C ATOM 0 H ALA A 2 34.315 29.457 27.122 1.00 0.00 H new ATOM 0 HA ALA A 2 35.959 30.744 25.040 1.00 0.00 H new ATOM 0 HB1 ALA A 2 36.909 28.424 24.937 1.00 0.00 H new ATOM 0 HB2 ALA A 2 36.884 29.028 26.611 1.00 0.00 H new ATOM 0 HB3 ALA A 2 35.651 27.866 26.064 1.00 0.00 H new ATOM 25 N GLU A 3 34.774 30.209 22.963 1.00 0.00 N ATOM 26 CA GLU A 3 34.102 29.950 21.662 1.00 0.00 C ATOM 27 C GLU A 3 35.215 29.728 20.592 1.00 0.00 C ATOM 28 O GLU A 3 35.759 30.673 20.011 1.00 0.00 O ATOM 29 CB GLU A 3 33.138 31.134 21.391 1.00 0.00 C ATOM 30 CG GLU A 3 32.158 30.934 20.210 1.00 0.00 C ATOM 31 CD GLU A 3 31.235 32.125 20.006 1.00 0.00 C ATOM 32 OE1 GLU A 3 31.622 33.058 19.272 1.00 0.00 O ATOM 33 OE2 GLU A 3 30.120 32.125 20.566 1.00 0.00 O ATOM 0 H GLU A 3 35.449 30.973 22.929 1.00 0.00 H new ATOM 0 HA GLU A 3 33.487 29.050 21.646 1.00 0.00 H new ATOM 0 HB2 GLU A 3 32.558 31.323 22.294 1.00 0.00 H new ATOM 0 HB3 GLU A 3 33.732 32.028 21.201 1.00 0.00 H new ATOM 0 HG2 GLU A 3 32.727 30.760 19.297 1.00 0.00 H new ATOM 0 HG3 GLU A 3 31.559 30.041 20.388 1.00 0.00 H new ATOM 40 N PHE A 4 35.583 28.455 20.370 1.00 0.00 N ATOM 41 CA PHE A 4 36.642 28.068 19.400 1.00 0.00 C ATOM 42 C PHE A 4 35.985 27.631 18.050 1.00 0.00 C ATOM 43 O PHE A 4 35.511 26.502 17.890 1.00 0.00 O ATOM 44 CB PHE A 4 37.629 27.052 20.055 1.00 0.00 C ATOM 45 CG PHE A 4 37.094 25.668 20.478 1.00 0.00 C ATOM 46 CD1 PHE A 4 36.487 25.494 21.727 1.00 0.00 C ATOM 47 CD2 PHE A 4 37.193 24.578 19.606 1.00 0.00 C ATOM 48 CE1 PHE A 4 35.966 24.254 22.088 1.00 0.00 C ATOM 49 CE2 PHE A 4 36.668 23.340 19.967 1.00 0.00 C ATOM 50 CZ PHE A 4 36.055 23.178 21.206 1.00 0.00 C ATOM 0 H PHE A 4 35.161 27.661 20.852 1.00 0.00 H new ATOM 0 HA PHE A 4 37.274 28.916 19.136 1.00 0.00 H new ATOM 0 HB2 PHE A 4 38.449 26.890 19.356 1.00 0.00 H new ATOM 0 HB3 PHE A 4 38.054 27.527 20.939 1.00 0.00 H new ATOM 0 HD1 PHE A 4 36.422 26.325 22.414 1.00 0.00 H new ATOM 0 HD2 PHE A 4 37.679 24.698 18.649 1.00 0.00 H new ATOM 0 HE1 PHE A 4 35.493 24.126 23.051 1.00 0.00 H new ATOM 0 HE2 PHE A 4 36.736 22.505 19.285 1.00 0.00 H new ATOM 0 HZ PHE A 4 35.648 22.217 21.485 1.00 0.00 H new ATOM 60 N ARG A 5 35.925 28.560 17.085 1.00 0.00 N ATOM 61 CA ARG A 5 35.331 28.312 15.744 1.00 0.00 C ATOM 62 C ARG A 5 36.350 28.838 14.690 1.00 0.00 C ATOM 63 O ARG A 5 36.657 30.035 14.646 1.00 0.00 O ATOM 64 CB ARG A 5 33.938 29.003 15.680 1.00 0.00 C ATOM 65 CG ARG A 5 33.041 28.673 14.457 1.00 0.00 C ATOM 66 CD ARG A 5 32.240 27.353 14.558 1.00 0.00 C ATOM 67 NE ARG A 5 31.396 27.213 13.337 1.00 0.00 N ATOM 68 CZ ARG A 5 30.370 26.372 13.180 1.00 0.00 C ATOM 69 NH1 ARG A 5 29.958 25.538 14.103 1.00 0.00 N ATOM 70 NH2 ARG A 5 29.736 26.381 12.042 1.00 0.00 N ATOM 0 H ARG A 5 36.284 29.507 17.203 1.00 0.00 H new ATOM 0 HA ARG A 5 35.155 27.256 15.539 1.00 0.00 H new ATOM 0 HB2 ARG A 5 33.388 28.740 16.584 1.00 0.00 H new ATOM 0 HB3 ARG A 5 34.094 30.082 15.704 1.00 0.00 H new ATOM 0 HG2 ARG A 5 32.339 29.494 14.311 1.00 0.00 H new ATOM 0 HG3 ARG A 5 33.670 28.629 13.568 1.00 0.00 H new ATOM 0 HD2 ARG A 5 32.919 26.505 14.648 1.00 0.00 H new ATOM 0 HD3 ARG A 5 31.615 27.357 15.451 1.00 0.00 H new ATOM 0 HE ARG A 5 31.623 27.816 12.547 1.00 0.00 H new ATOM 0 HH11 ARG A 5 30.429 25.505 15.007 1.00 0.00 H new ATOM 0 HH12 ARG A 5 29.167 24.922 13.917 1.00 0.00 H new ATOM 0 HH21 ARG A 5 30.027 27.019 11.301 1.00 0.00 H new ATOM 0 HH22 ARG A 5 28.948 25.750 11.892 1.00 0.00 H new ATOM 84 N HIS A 6 36.897 27.938 13.855 1.00 0.00 N ATOM 85 CA HIS A 6 37.866 28.320 12.793 1.00 0.00 C ATOM 86 C HIS A 6 37.096 28.676 11.479 1.00 0.00 C ATOM 87 O HIS A 6 36.659 27.786 10.741 1.00 0.00 O ATOM 88 CB HIS A 6 38.883 27.154 12.661 1.00 0.00 C ATOM 89 CG HIS A 6 40.094 27.465 11.782 1.00 0.00 C ATOM 90 ND1 HIS A 6 41.256 28.060 12.255 1.00 0.00 N ATOM 91 CD2 HIS A 6 40.196 27.190 10.408 1.00 0.00 C ATOM 92 CE1 HIS A 6 41.973 28.094 11.085 1.00 0.00 C ATOM 93 NE2 HIS A 6 41.429 27.594 9.931 1.00 0.00 N ATOM 0 H HIS A 6 36.690 26.940 13.888 1.00 0.00 H new ATOM 0 HA HIS A 6 38.430 29.220 13.037 1.00 0.00 H new ATOM 0 HB2 HIS A 6 39.233 26.880 13.656 1.00 0.00 H new ATOM 0 HB3 HIS A 6 38.368 26.284 12.253 1.00 0.00 H new ATOM 0 HD2 HIS A 6 39.423 26.730 9.811 1.00 0.00 H new ATOM 0 HE1 HIS A 6 42.967 28.515 11.074 1.00 0.00 H new ATOM 0 HE2 HIS A 6 41.821 27.536 8.991 1.00 0.00 H new ATOM 101 N ASP A 7 36.930 29.981 11.219 1.00 0.00 N ATOM 102 CA ASP A 7 36.189 30.502 10.030 1.00 0.00 C ATOM 103 C ASP A 7 36.953 31.659 9.303 1.00 0.00 C ATOM 104 O ASP A 7 37.235 31.547 8.106 1.00 0.00 O ATOM 105 CB ASP A 7 34.697 30.791 10.366 1.00 0.00 C ATOM 106 CG ASP A 7 34.386 31.909 11.357 1.00 0.00 C ATOM 107 OD1 ASP A 7 34.266 33.074 10.926 1.00 0.00 O ATOM 108 OD2 ASP A 7 34.242 31.620 12.564 1.00 0.00 O ATOM 0 H ASP A 7 37.301 30.717 11.820 1.00 0.00 H new ATOM 0 HA ASP A 7 36.155 29.712 9.280 1.00 0.00 H new ATOM 0 HB2 ASP A 7 34.184 31.021 9.432 1.00 0.00 H new ATOM 0 HB3 ASP A 7 34.258 29.871 10.753 1.00 0.00 H new ATOM 113 N SER A 8 37.308 32.752 10.006 1.00 0.00 N ATOM 114 CA SER A 8 38.065 33.888 9.421 1.00 0.00 C ATOM 115 C SER A 8 39.607 33.634 9.436 1.00 0.00 C ATOM 116 O SER A 8 40.185 33.238 10.453 1.00 0.00 O ATOM 117 CB SER A 8 37.713 35.177 10.199 1.00 0.00 C ATOM 118 OG SER A 8 36.332 35.527 10.102 1.00 0.00 O ATOM 0 H SER A 8 37.081 32.877 10.993 1.00 0.00 H new ATOM 0 HA SER A 8 37.777 33.996 8.375 1.00 0.00 H new ATOM 0 HB2 SER A 8 37.976 35.045 11.249 1.00 0.00 H new ATOM 0 HB3 SER A 8 38.318 36.000 9.820 1.00 0.00 H new ATOM 0 HG SER A 8 35.781 34.753 10.342 1.00 0.00 H new ATOM 124 N GLY A 9 40.274 33.879 8.294 1.00 0.00 N ATOM 125 CA GLY A 9 41.747 33.690 8.176 1.00 0.00 C ATOM 126 C GLY A 9 42.591 34.890 8.647 1.00 0.00 C ATOM 127 O GLY A 9 43.147 34.870 9.746 1.00 0.00 O ATOM 0 H GLY A 9 39.826 34.207 7.438 1.00 0.00 H new ATOM 0 HA2 GLY A 9 42.034 32.812 8.755 1.00 0.00 H new ATOM 0 HA3 GLY A 9 41.990 33.479 7.135 1.00 0.00 H new ATOM 131 N TYR A 10 42.696 35.924 7.800 1.00 0.00 N ATOM 132 CA TYR A 10 43.437 37.170 8.140 1.00 0.00 C ATOM 133 C TYR A 10 42.487 38.200 8.828 1.00 0.00 C ATOM 134 O TYR A 10 41.530 38.691 8.220 1.00 0.00 O ATOM 135 CB TYR A 10 44.084 37.775 6.863 1.00 0.00 C ATOM 136 CG TYR A 10 45.265 36.985 6.271 1.00 0.00 C ATOM 137 CD1 TYR A 10 46.572 37.235 6.703 1.00 0.00 C ATOM 138 CD2 TYR A 10 45.040 36.002 5.300 1.00 0.00 C ATOM 139 CE1 TYR A 10 47.637 36.506 6.176 1.00 0.00 C ATOM 140 CE2 TYR A 10 46.105 35.273 4.777 1.00 0.00 C ATOM 141 CZ TYR A 10 47.402 35.526 5.216 1.00 0.00 C ATOM 142 OH TYR A 10 48.451 34.806 4.710 1.00 0.00 O ATOM 0 H TYR A 10 42.279 35.932 6.869 1.00 0.00 H new ATOM 0 HA TYR A 10 44.233 36.925 8.843 1.00 0.00 H new ATOM 0 HB2 TYR A 10 43.314 37.868 6.098 1.00 0.00 H new ATOM 0 HB3 TYR A 10 44.426 38.784 7.095 1.00 0.00 H new ATOM 0 HD1 TYR A 10 46.757 37.995 7.447 1.00 0.00 H new ATOM 0 HD2 TYR A 10 44.035 35.808 4.955 1.00 0.00 H new ATOM 0 HE1 TYR A 10 48.644 36.702 6.513 1.00 0.00 H new ATOM 0 HE2 TYR A 10 45.925 34.512 4.032 1.00 0.00 H new ATOM 0 HH TYR A 10 48.118 34.162 4.051 1.00 0.00 H new ATOM 152 N GLU A 11 42.790 38.528 10.091 1.00 0.00 N ATOM 153 CA GLU A 11 42.061 39.567 10.868 1.00 0.00 C ATOM 154 C GLU A 11 43.135 40.444 11.581 1.00 0.00 C ATOM 155 O GLU A 11 43.621 40.115 12.669 1.00 0.00 O ATOM 156 CB GLU A 11 41.070 38.922 11.875 1.00 0.00 C ATOM 157 CG GLU A 11 39.775 38.331 11.269 1.00 0.00 C ATOM 158 CD GLU A 11 38.857 37.730 12.321 1.00 0.00 C ATOM 159 OE1 GLU A 11 39.193 36.659 12.869 1.00 0.00 O ATOM 160 OE2 GLU A 11 37.795 38.325 12.598 1.00 0.00 O ATOM 0 H GLU A 11 43.547 38.086 10.613 1.00 0.00 H new ATOM 0 HA GLU A 11 41.452 40.188 10.211 1.00 0.00 H new ATOM 0 HB2 GLU A 11 41.592 38.129 12.410 1.00 0.00 H new ATOM 0 HB3 GLU A 11 40.792 39.675 12.613 1.00 0.00 H new ATOM 0 HG2 GLU A 11 39.241 39.114 10.730 1.00 0.00 H new ATOM 0 HG3 GLU A 11 40.037 37.564 10.540 1.00 0.00 H new ATOM 167 N VAL A 12 43.523 41.559 10.942 1.00 0.00 N ATOM 168 CA VAL A 12 44.502 42.532 11.513 1.00 0.00 C ATOM 169 C VAL A 12 43.971 43.969 11.211 1.00 0.00 C ATOM 170 O VAL A 12 43.905 44.391 10.052 1.00 0.00 O ATOM 171 CB VAL A 12 45.993 42.315 11.061 1.00 0.00 C ATOM 172 CG1 VAL A 12 46.645 41.065 11.694 1.00 0.00 C ATOM 173 CG2 VAL A 12 46.251 42.275 9.536 1.00 0.00 C ATOM 0 H VAL A 12 43.176 41.822 10.019 1.00 0.00 H new ATOM 0 HA VAL A 12 44.561 42.369 12.589 1.00 0.00 H new ATOM 0 HB VAL A 12 46.462 43.224 11.438 1.00 0.00 H new ATOM 0 HG11 VAL A 12 47.672 40.973 11.342 1.00 0.00 H new ATOM 0 HG12 VAL A 12 46.641 41.163 12.780 1.00 0.00 H new ATOM 0 HG13 VAL A 12 46.082 40.177 11.408 1.00 0.00 H new ATOM 0 HG21 VAL A 12 47.314 42.121 9.351 1.00 0.00 H new ATOM 0 HG22 VAL A 12 45.683 41.458 9.092 1.00 0.00 H new ATOM 0 HG23 VAL A 12 45.938 43.219 9.089 1.00 0.00 H new ATOM 183 N HIS A 13 43.575 44.721 12.255 1.00 0.00 N ATOM 184 CA HIS A 13 43.021 46.098 12.089 1.00 0.00 C ATOM 185 C HIS A 13 44.126 47.199 11.922 1.00 0.00 C ATOM 186 O HIS A 13 44.123 47.909 10.913 1.00 0.00 O ATOM 187 CB HIS A 13 42.007 46.339 13.244 1.00 0.00 C ATOM 188 CG HIS A 13 41.112 47.565 13.061 1.00 0.00 C ATOM 189 ND1 HIS A 13 41.400 48.813 13.595 1.00 0.00 N ATOM 190 CD2 HIS A 13 39.902 47.594 12.344 1.00 0.00 C ATOM 191 CE1 HIS A 13 40.309 49.504 13.131 1.00 0.00 C ATOM 192 NE2 HIS A 13 39.358 48.865 12.380 1.00 0.00 N ATOM 0 H HIS A 13 43.624 44.408 13.225 1.00 0.00 H new ATOM 0 HA HIS A 13 42.485 46.181 11.143 1.00 0.00 H new ATOM 0 HB2 HIS A 13 41.375 45.456 13.345 1.00 0.00 H new ATOM 0 HB3 HIS A 13 42.559 46.445 14.178 1.00 0.00 H new ATOM 0 HD2 HIS A 13 39.462 46.747 11.839 1.00 0.00 H new ATOM 0 HE1 HIS A 13 40.200 50.554 13.358 1.00 0.00 H new ATOM 0 HE2 HIS A 13 38.497 49.223 11.967 1.00 0.00 H new ATOM 200 N HIS A 14 45.063 47.336 12.882 1.00 0.00 N ATOM 201 CA HIS A 14 46.201 48.287 12.771 1.00 0.00 C ATOM 202 C HIS A 14 47.409 47.620 12.031 1.00 0.00 C ATOM 203 O HIS A 14 48.008 46.661 12.531 1.00 0.00 O ATOM 204 CB HIS A 14 46.549 48.777 14.205 1.00 0.00 C ATOM 205 CG HIS A 14 47.465 50.002 14.261 1.00 0.00 C ATOM 206 ND1 HIS A 14 48.851 49.945 14.398 1.00 0.00 N ATOM 207 CD2 HIS A 14 47.024 51.337 14.191 1.00 0.00 C ATOM 208 CE1 HIS A 14 49.120 51.294 14.370 1.00 0.00 C ATOM 209 NE2 HIS A 14 48.100 52.200 14.264 1.00 0.00 N ATOM 0 H HIS A 14 45.058 46.799 13.749 1.00 0.00 H new ATOM 0 HA HIS A 14 45.935 49.154 12.165 1.00 0.00 H new ATOM 0 HB2 HIS A 14 45.622 49.010 14.729 1.00 0.00 H new ATOM 0 HB3 HIS A 14 47.025 47.960 14.747 1.00 0.00 H new ATOM 0 HD2 HIS A 14 45.993 51.643 14.094 1.00 0.00 H new ATOM 0 HE1 HIS A 14 50.141 51.640 14.432 1.00 0.00 H new ATOM 0 HE2 HIS A 14 48.127 53.219 14.245 1.00 0.00 H new ATOM 217 N GLN A 15 47.770 48.145 10.848 1.00 0.00 N ATOM 218 CA GLN A 15 48.969 47.683 10.094 1.00 0.00 C ATOM 219 C GLN A 15 50.252 48.447 10.561 1.00 0.00 C ATOM 220 O GLN A 15 50.250 49.680 10.658 1.00 0.00 O ATOM 221 CB GLN A 15 48.756 47.888 8.566 1.00 0.00 C ATOM 222 CG GLN A 15 47.658 47.028 7.885 1.00 0.00 C ATOM 223 CD GLN A 15 47.712 47.061 6.349 1.00 0.00 C ATOM 224 OE1 GLN A 15 48.680 46.649 5.721 1.00 0.00 O ATOM 225 NE2 GLN A 15 46.693 47.536 5.680 1.00 0.00 N ATOM 0 H GLN A 15 47.253 48.892 10.384 1.00 0.00 H new ATOM 0 HA GLN A 15 49.108 46.621 10.296 1.00 0.00 H new ATOM 0 HB2 GLN A 15 48.518 48.938 8.395 1.00 0.00 H new ATOM 0 HB3 GLN A 15 49.702 47.690 8.063 1.00 0.00 H new ATOM 0 HG2 GLN A 15 47.757 45.996 8.221 1.00 0.00 H new ATOM 0 HG3 GLN A 15 46.679 47.378 8.213 1.00 0.00 H new ATOM 0 HE21 GLN A 15 45.874 47.885 6.178 1.00 0.00 H new ATOM 0 HE22 GLN A 15 46.717 47.557 4.661 1.00 0.00 H new ATOM 234 N LYS A 16 51.379 47.736 10.781 1.00 0.00 N ATOM 235 CA LYS A 16 52.705 48.393 11.026 1.00 0.00 C ATOM 236 C LYS A 16 53.389 48.842 9.676 1.00 0.00 C ATOM 237 O LYS A 16 54.371 48.271 9.199 1.00 0.00 O ATOM 238 CB LYS A 16 53.586 47.467 11.918 1.00 0.00 C ATOM 239 CG LYS A 16 53.150 47.259 13.398 1.00 0.00 C ATOM 240 CD LYS A 16 53.540 48.408 14.364 1.00 0.00 C ATOM 241 CE LYS A 16 53.188 48.163 15.850 1.00 0.00 C ATOM 242 NZ LYS A 16 51.742 48.404 16.132 1.00 0.00 N ATOM 0 H LYS A 16 51.410 46.717 10.796 1.00 0.00 H new ATOM 0 HA LYS A 16 52.563 49.321 11.580 1.00 0.00 H new ATOM 0 HB2 LYS A 16 53.632 46.488 11.441 1.00 0.00 H new ATOM 0 HB3 LYS A 16 54.599 47.869 11.920 1.00 0.00 H new ATOM 0 HG2 LYS A 16 52.068 47.131 13.428 1.00 0.00 H new ATOM 0 HG3 LYS A 16 53.591 46.332 13.764 1.00 0.00 H new ATOM 0 HD2 LYS A 16 54.613 48.580 14.284 1.00 0.00 H new ATOM 0 HD3 LYS A 16 53.045 49.322 14.035 1.00 0.00 H new ATOM 0 HE2 LYS A 16 53.443 47.138 16.118 1.00 0.00 H new ATOM 0 HE3 LYS A 16 53.793 48.817 16.478 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 51.551 48.228 17.139 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 51.503 49.389 15.901 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 51.164 47.763 15.553 1.00 0.00 H new ATOM 256 N LEU A 17 52.806 49.899 9.095 1.00 0.00 N ATOM 257 CA LEU A 17 53.157 50.531 7.789 1.00 0.00 C ATOM 258 C LEU A 17 52.172 51.740 7.619 1.00 0.00 C ATOM 259 O LEU A 17 51.047 51.718 8.140 1.00 0.00 O ATOM 260 CB LEU A 17 53.220 49.585 6.537 1.00 0.00 C ATOM 261 CG LEU A 17 52.013 48.684 6.143 1.00 0.00 C ATOM 262 CD1 LEU A 17 50.841 49.444 5.491 1.00 0.00 C ATOM 263 CD2 LEU A 17 52.458 47.581 5.161 1.00 0.00 C ATOM 0 H LEU A 17 52.024 50.376 9.543 1.00 0.00 H new ATOM 0 HA LEU A 17 54.197 50.853 7.828 1.00 0.00 H new ATOM 0 HB2 LEU A 17 53.442 50.213 5.675 1.00 0.00 H new ATOM 0 HB3 LEU A 17 54.076 48.925 6.680 1.00 0.00 H new ATOM 0 HG LEU A 17 51.658 48.267 7.086 1.00 0.00 H new ATOM 0 HD11 LEU A 17 50.043 48.743 5.248 1.00 0.00 H new ATOM 0 HD12 LEU A 17 50.464 50.196 6.184 1.00 0.00 H new ATOM 0 HD13 LEU A 17 51.186 49.931 4.579 1.00 0.00 H new ATOM 0 HD21 LEU A 17 51.601 46.961 4.897 1.00 0.00 H new ATOM 0 HD22 LEU A 17 52.866 48.039 4.260 1.00 0.00 H new ATOM 0 HD23 LEU A 17 53.222 46.962 5.631 1.00 0.00 H new ATOM 275 N VAL A 18 52.552 52.809 6.885 1.00 0.00 N ATOM 276 CA VAL A 18 51.640 53.980 6.643 1.00 0.00 C ATOM 277 C VAL A 18 50.308 53.574 5.908 1.00 0.00 C ATOM 278 O VAL A 18 50.289 53.287 4.707 1.00 0.00 O ATOM 279 CB VAL A 18 52.345 55.214 5.973 1.00 0.00 C ATOM 280 CG1 VAL A 18 53.308 55.967 6.919 1.00 0.00 C ATOM 281 CG2 VAL A 18 53.071 54.939 4.636 1.00 0.00 C ATOM 0 H VAL A 18 53.470 52.898 6.449 1.00 0.00 H new ATOM 0 HA VAL A 18 51.356 54.321 7.638 1.00 0.00 H new ATOM 0 HB VAL A 18 51.488 55.847 5.742 1.00 0.00 H new ATOM 0 HG11 VAL A 18 53.758 56.806 6.388 1.00 0.00 H new ATOM 0 HG12 VAL A 18 52.754 56.338 7.782 1.00 0.00 H new ATOM 0 HG13 VAL A 18 54.092 55.289 7.256 1.00 0.00 H new ATOM 0 HG21 VAL A 18 53.519 55.862 4.269 1.00 0.00 H new ATOM 0 HG22 VAL A 18 53.851 54.194 4.792 1.00 0.00 H new ATOM 0 HG23 VAL A 18 52.355 54.566 3.903 1.00 0.00 H new ATOM 291 N PHE A 19 49.199 53.513 6.672 1.00 0.00 N ATOM 292 CA PHE A 19 47.886 53.031 6.169 1.00 0.00 C ATOM 293 C PHE A 19 47.194 54.120 5.293 1.00 0.00 C ATOM 294 O PHE A 19 46.991 55.258 5.731 1.00 0.00 O ATOM 295 CB PHE A 19 47.028 52.625 7.405 1.00 0.00 C ATOM 296 CG PHE A 19 45.702 51.898 7.096 1.00 0.00 C ATOM 297 CD1 PHE A 19 44.530 52.626 6.851 1.00 0.00 C ATOM 298 CD2 PHE A 19 45.650 50.501 7.079 1.00 0.00 C ATOM 299 CE1 PHE A 19 43.334 51.967 6.574 1.00 0.00 C ATOM 300 CE2 PHE A 19 44.449 49.843 6.816 1.00 0.00 C ATOM 301 CZ PHE A 19 43.296 50.576 6.555 1.00 0.00 C ATOM 0 H PHE A 19 49.182 53.794 7.652 1.00 0.00 H new ATOM 0 HA PHE A 19 48.012 52.164 5.521 1.00 0.00 H new ATOM 0 HB2 PHE A 19 47.631 51.982 8.046 1.00 0.00 H new ATOM 0 HB3 PHE A 19 46.802 53.525 7.977 1.00 0.00 H new ATOM 0 HD1 PHE A 19 44.554 53.705 6.877 1.00 0.00 H new ATOM 0 HD2 PHE A 19 46.545 49.928 7.271 1.00 0.00 H new ATOM 0 HE1 PHE A 19 42.437 52.535 6.374 1.00 0.00 H new ATOM 0 HE2 PHE A 19 44.414 48.764 6.815 1.00 0.00 H new ATOM 0 HZ PHE A 19 42.370 50.065 6.337 1.00 0.00 H new ATOM 311 N PHE A 20 46.797 53.745 4.069 1.00 0.00 N ATOM 312 CA PHE A 20 46.041 54.651 3.165 1.00 0.00 C ATOM 313 C PHE A 20 44.513 54.406 3.353 1.00 0.00 C ATOM 314 O PHE A 20 43.996 53.327 3.042 1.00 0.00 O ATOM 315 CB PHE A 20 46.496 54.446 1.693 1.00 0.00 C ATOM 316 CG PHE A 20 47.900 54.986 1.356 1.00 0.00 C ATOM 317 CD1 PHE A 20 48.067 56.308 0.928 1.00 0.00 C ATOM 318 CD2 PHE A 20 49.023 54.159 1.478 1.00 0.00 C ATOM 319 CE1 PHE A 20 49.337 56.793 0.622 1.00 0.00 C ATOM 320 CE2 PHE A 20 50.292 54.647 1.175 1.00 0.00 C ATOM 321 CZ PHE A 20 50.448 55.962 0.745 1.00 0.00 C ATOM 0 H PHE A 20 46.982 52.823 3.674 1.00 0.00 H new ATOM 0 HA PHE A 20 46.248 55.691 3.418 1.00 0.00 H new ATOM 0 HB2 PHE A 20 46.471 53.380 1.468 1.00 0.00 H new ATOM 0 HB3 PHE A 20 45.772 54.928 1.036 1.00 0.00 H new ATOM 0 HD1 PHE A 20 47.208 56.955 0.834 1.00 0.00 H new ATOM 0 HD2 PHE A 20 48.905 53.138 1.809 1.00 0.00 H new ATOM 0 HE1 PHE A 20 49.460 57.813 0.289 1.00 0.00 H new ATOM 0 HE2 PHE A 20 51.155 54.005 1.274 1.00 0.00 H new ATOM 0 HZ PHE A 20 51.432 56.338 0.506 1.00 0.00 H new ATOM 331 N ALA A 21 43.798 55.419 3.866 1.00 0.00 N ATOM 332 CA ALA A 21 42.318 55.379 3.992 1.00 0.00 C ATOM 333 C ALA A 21 41.566 55.596 2.636 1.00 0.00 C ATOM 334 O ALA A 21 42.094 56.234 1.716 1.00 0.00 O ATOM 335 CB ALA A 21 41.976 56.466 5.031 1.00 0.00 C ATOM 0 H ALA A 21 44.217 56.285 4.205 1.00 0.00 H new ATOM 0 HA ALA A 21 41.984 54.390 4.307 1.00 0.00 H new ATOM 0 HB1 ALA A 21 40.897 56.500 5.181 1.00 0.00 H new ATOM 0 HB2 ALA A 21 42.466 56.233 5.976 1.00 0.00 H new ATOM 0 HB3 ALA A 21 42.323 57.435 4.672 1.00 0.00 H new ATOM 341 N GLU A 22 40.325 55.078 2.510 1.00 0.00 N ATOM 342 CA GLU A 22 39.503 55.242 1.267 1.00 0.00 C ATOM 343 C GLU A 22 38.854 56.666 1.071 1.00 0.00 C ATOM 344 O GLU A 22 37.637 56.865 1.038 1.00 0.00 O ATOM 345 CB GLU A 22 38.565 54.014 1.095 1.00 0.00 C ATOM 346 CG GLU A 22 37.370 53.841 2.069 1.00 0.00 C ATOM 347 CD GLU A 22 36.530 52.605 1.775 1.00 0.00 C ATOM 348 OE1 GLU A 22 35.721 52.638 0.824 1.00 0.00 O ATOM 349 OE2 GLU A 22 36.673 51.599 2.501 1.00 0.00 O ATOM 0 H GLU A 22 39.862 54.543 3.245 1.00 0.00 H new ATOM 0 HA GLU A 22 40.176 55.237 0.410 1.00 0.00 H new ATOM 0 HB2 GLU A 22 38.163 54.046 0.082 1.00 0.00 H new ATOM 0 HB3 GLU A 22 39.180 53.117 1.166 1.00 0.00 H new ATOM 0 HG2 GLU A 22 37.747 53.781 3.090 1.00 0.00 H new ATOM 0 HG3 GLU A 22 36.735 54.725 2.015 1.00 0.00 H new ATOM 356 N ASP A 23 39.749 57.645 0.881 1.00 0.00 N ATOM 357 CA ASP A 23 39.449 59.074 0.623 1.00 0.00 C ATOM 358 C ASP A 23 40.828 59.708 0.248 1.00 0.00 C ATOM 359 O ASP A 23 41.680 59.976 1.101 1.00 0.00 O ATOM 360 CB ASP A 23 38.676 59.838 1.739 1.00 0.00 C ATOM 361 CG ASP A 23 39.244 59.854 3.163 1.00 0.00 C ATOM 362 OD1 ASP A 23 40.114 60.701 3.458 1.00 0.00 O ATOM 363 OD2 ASP A 23 38.787 59.052 4.005 1.00 0.00 O ATOM 0 H ASP A 23 40.752 57.461 0.903 1.00 0.00 H new ATOM 0 HA ASP A 23 38.720 59.158 -0.183 1.00 0.00 H new ATOM 0 HB2 ASP A 23 38.571 60.874 1.416 1.00 0.00 H new ATOM 0 HB3 ASP A 23 37.672 59.417 1.791 1.00 0.00 H new ATOM 368 N VAL A 24 41.095 59.872 -1.057 1.00 0.00 N ATOM 369 CA VAL A 24 42.384 60.440 -1.551 1.00 0.00 C ATOM 370 C VAL A 24 41.968 61.436 -2.674 1.00 0.00 C ATOM 371 O VAL A 24 41.670 61.036 -3.805 1.00 0.00 O ATOM 372 CB VAL A 24 43.416 59.337 -1.989 1.00 0.00 C ATOM 373 CG1 VAL A 24 44.749 59.932 -2.505 1.00 0.00 C ATOM 374 CG2 VAL A 24 43.793 58.331 -0.871 1.00 0.00 C ATOM 0 H VAL A 24 40.442 59.622 -1.800 1.00 0.00 H new ATOM 0 HA VAL A 24 42.939 60.958 -0.769 1.00 0.00 H new ATOM 0 HB VAL A 24 42.882 58.816 -2.784 1.00 0.00 H new ATOM 0 HG11 VAL A 24 45.421 59.124 -2.792 1.00 0.00 H new ATOM 0 HG12 VAL A 24 44.554 60.566 -3.370 1.00 0.00 H new ATOM 0 HG13 VAL A 24 45.212 60.526 -1.717 1.00 0.00 H new ATOM 0 HG21 VAL A 24 44.508 57.606 -1.260 1.00 0.00 H new ATOM 0 HG22 VAL A 24 44.239 58.868 -0.034 1.00 0.00 H new ATOM 0 HG23 VAL A 24 42.897 57.811 -0.533 1.00 0.00 H new ATOM 384 N GLY A 25 41.914 62.737 -2.339 1.00 0.00 N ATOM 385 CA GLY A 25 41.508 63.791 -3.299 1.00 0.00 C ATOM 386 C GLY A 25 42.693 64.346 -4.110 1.00 0.00 C ATOM 387 O GLY A 25 43.649 64.885 -3.548 1.00 0.00 O ATOM 0 H GLY A 25 42.146 63.089 -1.410 1.00 0.00 H new ATOM 0 HA2 GLY A 25 40.763 63.385 -3.984 1.00 0.00 H new ATOM 0 HA3 GLY A 25 41.031 64.607 -2.756 1.00 0.00 H new ATOM 391 N SER A 26 42.616 64.226 -5.439 1.00 0.00 N ATOM 392 CA SER A 26 43.664 64.746 -6.356 1.00 0.00 C ATOM 393 C SER A 26 43.545 66.280 -6.613 1.00 0.00 C ATOM 394 O SER A 26 42.433 66.811 -6.719 1.00 0.00 O ATOM 395 CB SER A 26 43.560 63.942 -7.675 1.00 0.00 C ATOM 396 OG SER A 26 42.308 64.151 -8.329 1.00 0.00 O ATOM 0 H SER A 26 41.838 63.772 -5.917 1.00 0.00 H new ATOM 0 HA SER A 26 44.643 64.614 -5.895 1.00 0.00 H new ATOM 0 HB2 SER A 26 44.371 64.233 -8.342 1.00 0.00 H new ATOM 0 HB3 SER A 26 43.686 62.880 -7.464 1.00 0.00 H new ATOM 0 HG SER A 26 41.988 63.303 -8.702 1.00 0.00 H new ATOM 402 N ASN A 27 44.684 66.979 -6.788 1.00 0.00 N ATOM 403 CA ASN A 27 44.695 68.442 -7.081 1.00 0.00 C ATOM 404 C ASN A 27 44.234 68.746 -8.555 1.00 0.00 C ATOM 405 O ASN A 27 45.035 68.815 -9.491 1.00 0.00 O ATOM 406 CB ASN A 27 46.107 68.972 -6.695 1.00 0.00 C ATOM 407 CG ASN A 27 46.234 70.499 -6.631 1.00 0.00 C ATOM 408 OD1 ASN A 27 46.546 71.166 -7.609 1.00 0.00 O ATOM 409 ND2 ASN A 27 46.009 71.108 -5.490 1.00 0.00 N ATOM 0 H ASN A 27 45.613 66.561 -6.733 1.00 0.00 H new ATOM 0 HA ASN A 27 43.960 68.983 -6.485 1.00 0.00 H new ATOM 0 HB2 ASN A 27 46.380 68.559 -5.724 1.00 0.00 H new ATOM 0 HB3 ASN A 27 46.830 68.593 -7.417 1.00 0.00 H new ATOM 0 HD21 ASN A 27 46.095 72.122 -5.428 1.00 0.00 H new ATOM 0 HD22 ASN A 27 45.748 70.567 -4.666 1.00 0.00 H new ATOM 416 N LYS A 28 42.908 68.884 -8.734 1.00 0.00 N ATOM 417 CA LYS A 28 42.261 69.158 -10.047 1.00 0.00 C ATOM 418 C LYS A 28 40.964 70.003 -9.822 1.00 0.00 C ATOM 419 O LYS A 28 40.101 69.677 -8.998 1.00 0.00 O ATOM 420 CB LYS A 28 41.996 67.879 -10.908 1.00 0.00 C ATOM 421 CG LYS A 28 41.170 66.730 -10.272 1.00 0.00 C ATOM 422 CD LYS A 28 40.767 65.574 -11.223 1.00 0.00 C ATOM 423 CE LYS A 28 41.893 64.596 -11.627 1.00 0.00 C ATOM 424 NZ LYS A 28 41.345 63.526 -12.511 1.00 0.00 N ATOM 0 H LYS A 28 42.240 68.809 -7.967 1.00 0.00 H new ATOM 0 HA LYS A 28 42.968 69.736 -10.642 1.00 0.00 H new ATOM 0 HB2 LYS A 28 41.487 68.190 -11.820 1.00 0.00 H new ATOM 0 HB3 LYS A 28 42.962 67.471 -11.205 1.00 0.00 H new ATOM 0 HG2 LYS A 28 41.745 66.311 -9.446 1.00 0.00 H new ATOM 0 HG3 LYS A 28 40.262 67.156 -9.845 1.00 0.00 H new ATOM 0 HD2 LYS A 28 39.971 65.001 -10.747 1.00 0.00 H new ATOM 0 HD3 LYS A 28 40.349 66.008 -12.131 1.00 0.00 H new ATOM 0 HE2 LYS A 28 42.687 65.135 -12.144 1.00 0.00 H new ATOM 0 HE3 LYS A 28 42.337 64.152 -10.736 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 42.108 62.872 -12.779 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 40.603 63.003 -12.004 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 40.942 63.956 -13.368 1.00 0.00 H new ATOM 438 N GLY A 29 40.822 71.090 -10.590 1.00 0.00 N ATOM 439 CA GLY A 29 39.680 72.025 -10.444 1.00 0.00 C ATOM 440 C GLY A 29 39.836 73.291 -11.290 1.00 0.00 C ATOM 441 O GLY A 29 40.199 74.347 -10.770 1.00 0.00 O ATOM 0 H GLY A 29 41.481 71.351 -11.323 1.00 0.00 H new ATOM 0 HA2 GLY A 29 38.760 71.515 -10.729 1.00 0.00 H new ATOM 0 HA3 GLY A 29 39.578 72.305 -9.396 1.00 0.00 H new ATOM 445 N ALA A 30 39.548 73.167 -12.592 1.00 0.00 N ATOM 446 CA ALA A 30 39.613 74.297 -13.548 1.00 0.00 C ATOM 447 C ALA A 30 38.188 74.650 -14.065 1.00 0.00 C ATOM 448 O ALA A 30 37.554 73.856 -14.769 1.00 0.00 O ATOM 449 CB ALA A 30 40.560 73.873 -14.686 1.00 0.00 C ATOM 0 H ALA A 30 39.263 72.285 -13.019 1.00 0.00 H new ATOM 0 HA ALA A 30 39.997 75.200 -13.074 1.00 0.00 H new ATOM 0 HB1 ALA A 30 40.637 74.680 -15.415 1.00 0.00 H new ATOM 0 HB2 ALA A 30 41.547 73.659 -14.277 1.00 0.00 H new ATOM 0 HB3 ALA A 30 40.167 72.980 -15.173 1.00 0.00 H new ATOM 455 N ILE A 31 37.693 75.846 -13.711 1.00 0.00 N ATOM 456 CA ILE A 31 36.378 76.368 -14.192 1.00 0.00 C ATOM 457 C ILE A 31 36.534 77.914 -14.401 1.00 0.00 C ATOM 458 O ILE A 31 36.804 78.655 -13.450 1.00 0.00 O ATOM 459 CB ILE A 31 35.137 75.980 -13.299 1.00 0.00 C ATOM 460 CG1 ILE A 31 35.238 76.343 -11.784 1.00 0.00 C ATOM 461 CG2 ILE A 31 34.739 74.490 -13.459 1.00 0.00 C ATOM 462 CD1 ILE A 31 33.890 76.652 -11.106 1.00 0.00 C ATOM 0 H ILE A 31 38.182 76.487 -13.086 1.00 0.00 H new ATOM 0 HA ILE A 31 36.137 75.879 -15.136 1.00 0.00 H new ATOM 0 HB ILE A 31 34.349 76.619 -13.698 1.00 0.00 H new ATOM 0 HG12 ILE A 31 35.713 75.516 -11.257 1.00 0.00 H new ATOM 0 HG13 ILE A 31 35.891 77.208 -11.674 1.00 0.00 H new ATOM 0 HG21 ILE A 31 33.880 74.273 -12.824 1.00 0.00 H new ATOM 0 HG22 ILE A 31 34.481 74.292 -14.499 1.00 0.00 H new ATOM 0 HG23 ILE A 31 35.576 73.856 -13.166 1.00 0.00 H new ATOM 0 HD11 ILE A 31 34.058 76.893 -10.056 1.00 0.00 H new ATOM 0 HD12 ILE A 31 33.419 77.500 -11.603 1.00 0.00 H new ATOM 0 HD13 ILE A 31 33.238 75.781 -11.179 1.00 0.00 H new ATOM 474 N ILE A 32 36.391 78.412 -15.646 1.00 0.00 N ATOM 475 CA ILE A 32 36.503 79.875 -15.953 1.00 0.00 C ATOM 476 C ILE A 32 35.174 80.649 -15.633 1.00 0.00 C ATOM 477 O ILE A 32 34.062 80.170 -15.880 1.00 0.00 O ATOM 478 CB ILE A 32 37.080 80.104 -17.401 1.00 0.00 C ATOM 479 CG1 ILE A 32 37.524 81.567 -17.713 1.00 0.00 C ATOM 480 CG2 ILE A 32 36.145 79.634 -18.545 1.00 0.00 C ATOM 481 CD1 ILE A 32 38.768 82.071 -16.960 1.00 0.00 C ATOM 0 H ILE A 32 36.198 77.833 -16.463 1.00 0.00 H new ATOM 0 HA ILE A 32 37.235 80.321 -15.279 1.00 0.00 H new ATOM 0 HB ILE A 32 37.967 79.471 -17.377 1.00 0.00 H new ATOM 0 HG12 ILE A 32 37.715 81.647 -18.783 1.00 0.00 H new ATOM 0 HG13 ILE A 32 36.692 82.234 -17.487 1.00 0.00 H new ATOM 0 HG21 ILE A 32 36.620 79.829 -19.506 1.00 0.00 H new ATOM 0 HG22 ILE A 32 35.955 78.565 -18.444 1.00 0.00 H new ATOM 0 HG23 ILE A 32 35.201 80.177 -18.490 1.00 0.00 H new ATOM 0 HD11 ILE A 32 38.982 83.098 -17.256 1.00 0.00 H new ATOM 0 HD12 ILE A 32 38.583 82.034 -15.886 1.00 0.00 H new ATOM 0 HD13 ILE A 32 39.622 81.438 -17.203 1.00 0.00 H new ATOM 493 N GLY A 33 35.316 81.863 -15.081 1.00 0.00 N ATOM 494 CA GLY A 33 34.164 82.728 -14.727 1.00 0.00 C ATOM 495 C GLY A 33 34.618 84.137 -14.308 1.00 0.00 C ATOM 496 O GLY A 33 34.713 84.429 -13.114 1.00 0.00 O ATOM 0 H GLY A 33 36.223 82.277 -14.866 1.00 0.00 H new ATOM 0 HA2 GLY A 33 33.489 82.802 -15.579 1.00 0.00 H new ATOM 0 HA3 GLY A 33 33.601 82.270 -13.913 1.00 0.00 H new ATOM 500 N LEU A 34 34.898 85.006 -15.294 1.00 0.00 N ATOM 501 CA LEU A 34 35.315 86.413 -15.039 1.00 0.00 C ATOM 502 C LEU A 34 34.050 87.322 -14.932 1.00 0.00 C ATOM 503 O LEU A 34 33.295 87.472 -15.898 1.00 0.00 O ATOM 504 CB LEU A 34 36.313 86.837 -16.161 1.00 0.00 C ATOM 505 CG LEU A 34 37.178 88.108 -15.912 1.00 0.00 C ATOM 506 CD1 LEU A 34 38.416 88.104 -16.831 1.00 0.00 C ATOM 507 CD2 LEU A 34 36.425 89.434 -16.138 1.00 0.00 C ATOM 0 H LEU A 34 34.845 84.765 -16.284 1.00 0.00 H new ATOM 0 HA LEU A 34 35.837 86.518 -14.088 1.00 0.00 H new ATOM 0 HB2 LEU A 34 36.988 86.001 -16.344 1.00 0.00 H new ATOM 0 HB3 LEU A 34 35.743 86.992 -17.077 1.00 0.00 H new ATOM 0 HG LEU A 34 37.459 88.060 -14.860 1.00 0.00 H new ATOM 0 HD11 LEU A 34 39.010 88.999 -16.645 1.00 0.00 H new ATOM 0 HD12 LEU A 34 39.018 87.219 -16.626 1.00 0.00 H new ATOM 0 HD13 LEU A 34 38.096 88.091 -17.873 1.00 0.00 H new ATOM 0 HD21 LEU A 34 37.096 90.271 -15.944 1.00 0.00 H new ATOM 0 HD22 LEU A 34 36.073 89.482 -17.169 1.00 0.00 H new ATOM 0 HD23 LEU A 34 35.572 89.488 -15.461 1.00 0.00 H new ATOM 519 N MET A 35 33.834 87.930 -13.753 1.00 0.00 N ATOM 520 CA MET A 35 32.722 88.893 -13.526 1.00 0.00 C ATOM 521 C MET A 35 33.286 90.176 -12.841 1.00 0.00 C ATOM 522 O MET A 35 33.660 90.168 -11.664 1.00 0.00 O ATOM 523 CB MET A 35 31.515 88.226 -12.803 1.00 0.00 C ATOM 524 CG MET A 35 31.721 87.655 -11.382 1.00 0.00 C ATOM 525 SD MET A 35 30.165 86.987 -10.749 1.00 0.00 S ATOM 526 CE MET A 35 30.226 85.290 -11.356 1.00 0.00 C ATOM 0 H MET A 35 34.416 87.775 -12.930 1.00 0.00 H new ATOM 0 HA MET A 35 32.299 89.214 -14.478 1.00 0.00 H new ATOM 0 HB2 MET A 35 30.714 88.963 -12.749 1.00 0.00 H new ATOM 0 HB3 MET A 35 31.159 87.414 -13.437 1.00 0.00 H new ATOM 0 HG2 MET A 35 32.480 86.873 -11.403 1.00 0.00 H new ATOM 0 HG3 MET A 35 32.087 88.437 -10.717 1.00 0.00 H new ATOM 0 HE1 MET A 35 29.328 84.758 -11.040 1.00 0.00 H new ATOM 0 HE2 MET A 35 30.281 85.295 -12.445 1.00 0.00 H new ATOM 0 HE3 MET A 35 31.106 84.790 -10.950 1.00 0.00 H new ATOM 536 N VAL A 36 33.384 91.276 -13.606 1.00 0.00 N ATOM 537 CA VAL A 36 33.869 92.594 -13.095 1.00 0.00 C ATOM 538 C VAL A 36 32.900 93.645 -13.725 1.00 0.00 C ATOM 539 O VAL A 36 32.977 93.943 -14.922 1.00 0.00 O ATOM 540 CB VAL A 36 35.385 92.856 -13.419 1.00 0.00 C ATOM 541 CG1 VAL A 36 35.883 94.239 -12.931 1.00 0.00 C ATOM 542 CG2 VAL A 36 36.353 91.807 -12.819 1.00 0.00 C ATOM 0 H VAL A 36 33.133 91.290 -14.595 1.00 0.00 H new ATOM 0 HA VAL A 36 33.847 92.643 -12.006 1.00 0.00 H new ATOM 0 HB VAL A 36 35.406 92.798 -14.507 1.00 0.00 H new ATOM 0 HG11 VAL A 36 36.936 94.357 -13.185 1.00 0.00 H new ATOM 0 HG12 VAL A 36 35.303 95.026 -13.413 1.00 0.00 H new ATOM 0 HG13 VAL A 36 35.761 94.309 -11.850 1.00 0.00 H new ATOM 0 HG21 VAL A 36 37.378 92.061 -13.089 1.00 0.00 H new ATOM 0 HG22 VAL A 36 36.255 91.800 -11.733 1.00 0.00 H new ATOM 0 HG23 VAL A 36 36.109 90.820 -13.211 1.00 0.00 H new ATOM 552 N GLY A 37 31.967 94.177 -12.922 1.00 0.00 N ATOM 553 CA GLY A 37 30.947 95.133 -13.421 1.00 0.00 C ATOM 554 C GLY A 37 30.102 95.716 -12.279 1.00 0.00 C ATOM 555 O GLY A 37 30.449 96.755 -11.714 1.00 0.00 O ATOM 0 H GLY A 37 31.891 93.967 -11.927 1.00 0.00 H new ATOM 0 HA2 GLY A 37 31.441 95.943 -13.958 1.00 0.00 H new ATOM 0 HA3 GLY A 37 30.295 94.629 -14.134 1.00 0.00 H new ATOM 559 N GLY A 38 29.005 95.032 -11.938 1.00 0.00 N ATOM 560 CA GLY A 38 28.126 95.453 -10.821 1.00 0.00 C ATOM 561 C GLY A 38 27.014 94.427 -10.557 1.00 0.00 C ATOM 562 O GLY A 38 25.920 94.542 -11.111 1.00 0.00 O ATOM 0 H GLY A 38 28.697 94.184 -12.414 1.00 0.00 H new ATOM 0 HA2 GLY A 38 28.722 95.584 -9.918 1.00 0.00 H new ATOM 0 HA3 GLY A 38 27.681 96.421 -11.053 1.00 0.00 H new ATOM 566 N VAL A 39 27.310 93.422 -9.721 1.00 0.00 N ATOM 567 CA VAL A 39 26.331 92.365 -9.333 1.00 0.00 C ATOM 568 C VAL A 39 26.416 92.196 -7.779 1.00 0.00 C ATOM 569 O VAL A 39 27.300 91.508 -7.259 1.00 0.00 O ATOM 570 CB VAL A 39 26.510 91.083 -10.228 1.00 0.00 C ATOM 571 CG1 VAL A 39 27.831 90.293 -10.064 1.00 0.00 C ATOM 572 CG2 VAL A 39 25.328 90.098 -10.105 1.00 0.00 C ATOM 0 H VAL A 39 28.227 93.308 -9.290 1.00 0.00 H new ATOM 0 HA VAL A 39 25.295 92.634 -9.539 1.00 0.00 H new ATOM 0 HB VAL A 39 26.544 91.524 -11.224 1.00 0.00 H new ATOM 0 HG11 VAL A 39 27.828 89.435 -10.736 1.00 0.00 H new ATOM 0 HG12 VAL A 39 28.674 90.940 -10.306 1.00 0.00 H new ATOM 0 HG13 VAL A 39 27.923 89.947 -9.034 1.00 0.00 H new ATOM 0 HG21 VAL A 39 25.507 89.233 -10.744 1.00 0.00 H new ATOM 0 HG22 VAL A 39 25.234 89.770 -9.070 1.00 0.00 H new ATOM 0 HG23 VAL A 39 24.408 90.594 -10.414 1.00 0.00 H new ATOM 582 N VAL A 40 25.532 92.892 -7.041 1.00 0.00 N ATOM 583 CA VAL A 40 25.488 92.855 -5.553 1.00 0.00 C ATOM 584 C VAL A 40 24.000 92.696 -5.134 1.00 0.00 C ATOM 585 O VAL A 40 23.206 93.663 -5.228 1.00 0.00 O ATOM 586 CB VAL A 40 26.305 94.041 -4.917 1.00 0.00 C ATOM 587 CG1 VAL A 40 25.735 95.465 -5.129 1.00 0.00 C ATOM 588 CG2 VAL A 40 26.570 93.841 -3.409 1.00 0.00 C ATOM 589 OXT VAL A 40 23.616 91.574 -4.731 1.00 0.00 O ATOM 0 H VAL A 40 24.823 93.499 -7.453 1.00 0.00 H new ATOM 0 HA VAL A 40 26.010 91.993 -5.138 1.00 0.00 H new ATOM 0 HB VAL A 40 27.235 93.993 -5.483 1.00 0.00 H new ATOM 0 HG11 VAL A 40 26.386 96.193 -4.645 1.00 0.00 H new ATOM 0 HG12 VAL A 40 25.681 95.680 -6.196 1.00 0.00 H new ATOM 0 HG13 VAL A 40 24.737 95.526 -4.695 1.00 0.00 H new ATOM 0 HG21 VAL A 40 27.137 94.689 -3.024 1.00 0.00 H new ATOM 0 HG22 VAL A 40 25.620 93.768 -2.879 1.00 0.00 H new ATOM 0 HG23 VAL A 40 27.140 92.925 -3.258 1.00 0.00 H new TER 599 VAL A 40 HETATM 600 CG1 23Y A 101 48.941 42.142 -0.006 1.00 0.00 C HETATM 601 CG9 23Y A 101 49.784 42.285 -1.127 1.00 0.00 C HETATM 602 CG8 23Y A 101 49.870 41.258 -2.074 1.00 0.00 C HETATM 603 OG2 23Y A 101 48.752 43.056 0.998 1.00 0.00 O HETATM 604 CG3 23Y A 101 47.646 42.570 1.816 1.00 0.00 C HETATM 605 CG5 23Y A 101 48.190 40.942 0.168 1.00 0.00 C HETATM 606 CG6 23Y A 101 48.310 39.867 -0.783 1.00 0.00 C HETATM 607 CG7 23Y A 101 49.145 40.079 -1.891 1.00 0.00 C HETATM 608 CG4 23Y A 101 47.421 41.055 1.487 1.00 0.00 C HETATM 609 CB1 23Y A 101 49.099 42.826 3.918 1.00 0.00 C HETATM 610 CB2 23Y A 101 49.250 43.090 5.277 1.00 0.00 C HETATM 611 CB3 23Y A 101 48.138 43.389 6.055 1.00 0.00 C HETATM 612 OB3 23Y A 101 48.298 43.647 7.388 1.00 0.00 O HETATM 613 CB4 23Y A 101 46.871 43.438 5.478 1.00 0.00 C HETATM 614 CB5 23Y A 101 46.718 43.178 4.118 1.00 0.00 C HETATM 615 CB6 23Y A 101 47.831 42.869 3.323 1.00 0.00 C HETATM 616 CC1 23Y A 101 45.019 40.973 0.512 1.00 0.00 C HETATM 617 CC2 23Y A 101 43.693 40.554 0.574 1.00 0.00 C HETATM 618 OC2 23Y A 101 42.826 40.888 -0.431 1.00 0.00 O HETATM 619 CC3 23Y A 101 43.252 39.793 1.652 1.00 0.00 C HETATM 620 CC4 23Y A 101 44.137 39.449 2.669 1.00 0.00 C HETATM 621 OC4 23Y A 101 43.698 38.703 3.726 1.00 0.00 O HETATM 622 CC5 23Y A 101 45.464 39.862 2.610 1.00 0.00 C HETATM 623 CC6 23Y A 101 45.924 40.625 1.527 1.00 0.00 C HETATM 624 CD1 23Y A 101 47.567 38.537 -0.569 1.00 0.00 C HETATM 625 CD2 23Y A 101 47.538 37.450 -1.367 1.00 0.00 C HETATM 626 CE1 23Y A 101 45.305 34.666 0.096 1.00 0.00 C HETATM 627 CE2 23Y A 101 45.462 33.676 -0.872 1.00 0.00 C HETATM 628 OE2 23Y A 101 44.819 32.475 -0.744 1.00 0.00 O HETATM 629 CE3 23Y A 101 46.274 33.905 -1.976 1.00 0.00 C HETATM 630 CE4 23Y A 101 46.934 35.122 -2.119 1.00 0.00 C HETATM 631 CE5 23Y A 101 46.788 36.130 -1.154 1.00 0.00 C HETATM 632 CE6 23Y A 101 45.962 35.886 -0.044 1.00 0.00 C HETATM 633 CF5 23Y A 101 51.343 44.767 -4.440 1.00 0.00 C HETATM 634 OF 23Y A 101 50.646 43.597 -3.914 1.00 0.00 O HETATM 635 CF1 23Y A 101 51.462 42.405 -3.693 1.00 0.00 C HETATM 636 OF1 23Y A 101 50.633 41.298 -3.245 1.00 0.00 O HETATM 637 CF2 23Y A 101 52.138 41.975 -5.023 1.00 0.00 C HETATM 638 OF2 23Y A 101 53.075 40.927 -4.771 1.00 0.00 O HETATM 639 CF3 23Y A 101 52.869 43.154 -5.714 1.00 0.00 C HETATM 640 OF3 23Y A 101 53.242 42.752 -7.031 1.00 0.00 O HETATM 641 CF4 23Y A 101 51.996 44.429 -5.811 1.00 0.00 C HETATM 642 OF4 23Y A 101 52.817 45.518 -6.234 1.00 0.00 O HETATM 643 CF6 23Y A 101 50.333 45.928 -4.512 1.00 0.00 C HETATM 644 OF6 23Y A 101 49.179 45.558 -5.262 1.00 0.00 O HETATM 0 HOF4 23Y A 101 53.228 45.302 -7.097 1.00 0.00 H new HETATM 0 HOF3 23Y A 101 53.839 43.424 -7.421 1.00 0.00 H new HETATM 0 HOF2 23Y A 101 53.498 40.657 -5.613 1.00 0.00 H new HETATM 0 HOE2 23Y A 101 45.039 31.903 -1.509 1.00 0.00 H new HETATM 0 HOC4 23Y A 101 44.352 38.000 3.924 1.00 0.00 H new HETATM 0 HOC2 23Y A 101 41.940 40.517 -0.236 1.00 0.00 H new HETATM 0 HOB3 23Y A 101 48.694 42.866 7.827 1.00 0.00 H new HETATM 0 HF62 23Y A 101 50.037 46.220 -3.504 1.00 0.00 H new HETATM 0 HF61 23Y A 101 50.805 46.797 -4.970 1.00 0.00 H new HETATM 0 HCG9 23Y A 101 50.369 43.196 -1.256 1.00 0.00 H new HETATM 0 HCG7 23Y A 101 49.231 39.291 -2.639 1.00 0.00 H new HETATM 0 HCG4 23Y A 101 47.789 40.334 2.218 1.00 0.00 H new HETATM 0 HCG3 23Y A 101 46.737 43.116 1.564 1.00 0.00 H new HETATM 0 HCF6 23Y A 101 49.018 44.597 -5.162 1.00 0.00 H new HETATM 0 HCF5 23Y A 101 52.162 45.071 -3.788 1.00 0.00 H new HETATM 0 HCF4 23Y A 101 51.196 44.255 -6.531 1.00 0.00 H new HETATM 0 HCF3 23Y A 101 53.740 43.400 -5.107 1.00 0.00 H new HETATM 0 HCF2 23Y A 101 51.350 41.629 -5.692 1.00 0.00 H new HETATM 0 HCF1 23Y A 101 52.210 42.645 -2.938 1.00 0.00 H new HETATM 0 HCE6 23Y A 101 45.834 36.658 0.714 1.00 0.00 H new HETATM 0 HCE4 23Y A 101 47.570 35.293 -2.988 1.00 0.00 H new HETATM 0 HCE3 23Y A 101 46.394 33.129 -2.732 1.00 0.00 H new HETATM 0 HCE1 23Y A 101 44.668 34.486 0.962 1.00 0.00 H new HETATM 0 HCD2 23Y A 101 48.125 37.519 -2.283 1.00 0.00 H new HETATM 0 HCD1 23Y A 101 46.986 38.463 0.351 1.00 0.00 H new HETATM 0 HCC5 23Y A 101 46.151 39.591 3.411 1.00 0.00 H new HETATM 0 HCC3 23Y A 101 42.213 39.466 1.700 1.00 0.00 H new HETATM 0 HCC1 23Y A 101 45.357 41.576 -0.331 1.00 0.00 H new HETATM 0 HCB5 23Y A 101 45.726 43.215 3.668 1.00 0.00 H new HETATM 0 HCB4 23Y A 101 46.001 43.679 6.089 1.00 0.00 H new HETATM 0 HCB2 23Y A 101 50.241 43.062 5.731 1.00 0.00 H new HETATM 0 HCB1 23Y A 101 49.973 42.584 3.313 1.00 0.00 H new HETATM 677 CG1 23Y A 102 30.087 75.012 -5.254 1.00 0.00 C HETATM 678 CG9 23Y A 102 28.833 74.523 -5.650 1.00 0.00 C HETATM 679 CG8 23Y A 102 28.738 73.464 -6.545 1.00 0.00 C HETATM 680 OG2 23Y A 102 30.311 76.049 -4.387 1.00 0.00 O HETATM 681 CG3 23Y A 102 31.740 76.072 -4.116 1.00 0.00 C HETATM 682 CG5 23Y A 102 31.273 74.432 -5.783 1.00 0.00 C HETATM 683 CG6 23Y A 102 31.192 73.357 -6.743 1.00 0.00 C HETATM 684 CG7 23Y A 102 29.906 72.888 -7.079 1.00 0.00 C HETATM 685 CG4 23Y A 102 32.461 75.215 -5.213 1.00 0.00 C HETATM 686 CB1 23Y A 102 31.793 78.567 -4.731 1.00 0.00 C HETATM 687 CB2 23Y A 102 32.295 79.857 -4.570 1.00 0.00 C HETATM 688 CB3 23Y A 102 33.302 80.100 -3.639 1.00 0.00 C HETATM 689 OB3 23Y A 102 33.799 81.366 -3.477 1.00 0.00 O HETATM 690 CB4 23Y A 102 33.806 79.059 -2.868 1.00 0.00 C HETATM 691 CB5 23Y A 102 33.304 77.768 -3.024 1.00 0.00 C HETATM 692 CB6 23Y A 102 32.291 77.510 -3.957 1.00 0.00 C HETATM 693 CC1 23Y A 102 33.558 73.285 -3.874 1.00 0.00 C HETATM 694 CC2 23Y A 102 34.684 72.603 -3.423 1.00 0.00 C HETATM 695 OC2 23Y A 102 34.535 71.478 -2.658 1.00 0.00 O HETATM 696 CC3 23Y A 102 35.956 73.064 -3.751 1.00 0.00 C HETATM 697 CC4 23Y A 102 36.102 74.207 -4.531 1.00 0.00 C HETATM 698 OC4 23Y A 102 37.351 74.667 -4.853 1.00 0.00 O HETATM 699 CC5 23Y A 102 34.978 74.889 -4.987 1.00 0.00 C HETATM 700 CC6 23Y A 102 33.692 74.431 -4.671 1.00 0.00 C HETATM 701 CD1 23Y A 102 32.472 72.784 -7.379 1.00 0.00 C HETATM 702 CD2 23Y A 102 32.603 71.775 -8.265 1.00 0.00 C HETATM 703 CE1 23Y A 102 36.307 71.086 -9.109 1.00 0.00 C HETATM 704 CE2 23Y A 102 36.174 70.046 -10.029 1.00 0.00 C HETATM 705 OE2 23Y A 102 37.284 69.463 -10.584 1.00 0.00 O HETATM 706 CE3 23Y A 102 34.909 69.585 -10.375 1.00 0.00 C HETATM 707 CE4 23Y A 102 33.775 70.154 -9.802 1.00 0.00 C HETATM 708 CE5 23Y A 102 33.890 71.203 -8.877 1.00 0.00 C HETATM 709 CE6 23Y A 102 35.175 71.664 -8.542 1.00 0.00 C HETATM 710 CF5 23Y A 102 24.846 71.531 -8.955 1.00 0.00 C HETATM 711 OF 23Y A 102 25.706 72.496 -8.279 1.00 0.00 O HETATM 712 CF1 23Y A 102 26.964 72.026 -7.702 1.00 0.00 C HETATM 713 OF1 23Y A 102 27.419 73.090 -6.823 1.00 0.00 O HETATM 714 CF2 23Y A 102 26.791 70.700 -6.891 1.00 0.00 C HETATM 715 OF2 23Y A 102 27.497 69.653 -7.553 1.00 0.00 O HETATM 716 CF3 23Y A 102 25.313 70.255 -6.722 1.00 0.00 C HETATM 717 OF3 23Y A 102 24.671 71.101 -5.772 1.00 0.00 O HETATM 718 CF4 23Y A 102 24.498 70.309 -8.041 1.00 0.00 C HETATM 719 OF4 23Y A 102 24.738 69.102 -8.764 1.00 0.00 O HETATM 720 CF6 23Y A 102 23.605 72.277 -9.493 1.00 0.00 C HETATM 721 OF6 23Y A 102 22.851 72.904 -8.454 1.00 0.00 O HETATM 0 HOF4 23Y A 102 24.524 68.332 -8.196 1.00 0.00 H new HETATM 0 HOF3 23Y A 102 23.737 70.823 -5.665 1.00 0.00 H new HETATM 0 HOF2 23Y A 102 26.880 69.155 -8.129 1.00 0.00 H new HETATM 0 HOE2 23Y A 102 38.057 69.608 -9.999 1.00 0.00 H new HETATM 0 HOC4 23Y A 102 37.271 75.473 -5.404 1.00 0.00 H new HETATM 0 HOC2 23Y A 102 35.418 71.120 -2.427 1.00 0.00 H new HETATM 0 HOB3 23Y A 102 34.494 81.359 -2.786 1.00 0.00 H new HETATM 0 HF62 23Y A 102 23.922 73.031 -10.213 1.00 0.00 H new HETATM 0 HF61 23Y A 102 22.966 71.574 -10.028 1.00 0.00 H new HETATM 0 HCG9 23Y A 102 27.926 74.978 -5.252 1.00 0.00 H new HETATM 0 HCG7 23Y A 102 29.813 72.053 -7.774 1.00 0.00 H new HETATM 0 HCG4 23Y A 102 32.979 75.761 -6.002 1.00 0.00 H new HETATM 0 HCG3 23Y A 102 31.946 75.619 -3.146 1.00 0.00 H new HETATM 0 HCF6 23Y A 102 22.078 73.364 -8.843 1.00 0.00 H new HETATM 0 HCF5 23Y A 102 25.374 71.091 -9.801 1.00 0.00 H new HETATM 0 HCF4 23Y A 102 23.449 70.423 -7.766 1.00 0.00 H new HETATM 0 HCF3 23Y A 102 25.340 69.217 -6.390 1.00 0.00 H new HETATM 0 HCF2 23Y A 102 27.186 70.897 -5.894 1.00 0.00 H new HETATM 0 HCF1 23Y A 102 27.679 71.802 -8.494 1.00 0.00 H new HETATM 0 HCE6 23Y A 102 35.286 72.483 -7.831 1.00 0.00 H new HETATM 0 HCE4 23Y A 102 32.788 69.781 -10.075 1.00 0.00 H new HETATM 0 HCE3 23Y A 102 34.805 68.775 -11.097 1.00 0.00 H new HETATM 0 HCE1 23Y A 102 37.298 71.446 -8.834 1.00 0.00 H new HETATM 0 HCD2 23Y A 102 31.674 71.305 -8.589 1.00 0.00 H new HETATM 0 HCD1 23Y A 102 33.403 73.260 -7.070 1.00 0.00 H new HETATM 0 HCC5 23Y A 102 35.099 75.786 -5.594 1.00 0.00 H new HETATM 0 HCC3 23Y A 102 36.838 72.530 -3.397 1.00 0.00 H new HETATM 0 HCC1 23Y A 102 32.564 72.926 -3.606 1.00 0.00 H new HETATM 0 HCB5 23Y A 102 33.702 76.955 -2.417 1.00 0.00 H new HETATM 0 HCB4 23Y A 102 34.595 79.252 -2.141 1.00 0.00 H new HETATM 0 HCB2 23Y A 102 31.900 80.675 -5.172 1.00 0.00 H new HETATM 0 HCB1 23Y A 102 31.008 78.379 -5.464 1.00 0.00 H new