USER MOD reduce.3.24.130724 H: found=0, std=0, add=539, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 534 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 45 HIS : no HE2:sc= 0.801 K(o=1.9,f=-21!) USER MOD Set 1.2: A 47 LYS NZ :NH3+ -139:sc= 1.11 (180deg=-0.00967) USER MOD Set 2.1: A 36 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 43 LYS NZ :NH3+ -162:sc= 2.11 (180deg=1.45) USER MOD Set 3.1: A 29 HIS : no HE2:sc= 0.577 K(o=1.4,f=-0.59) USER MOD Set 3.2: A 61 THR OG1 : rot -166:sc= 0.811 USER MOD Set 4.1: A 15 CYS SG : rot 180:sc= -0.637 USER MOD Set 4.2: A 17 SER OG : rot 180:sc= 0.00463 USER MOD Set 4.3: A 18 CYS SG : rot 90:sc= -0.436 USER MOD Single : A 13 MET CE :methyl -176:sc= -0.0781 (180deg=-0.0876) USER MOD Single : A 14 THR OG1 : rot -20:sc= 0.354 USER MOD Single : A 20 HIS :FLIP no HD1:sc= -0.101 F(o=-0.75,f=-0.1) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 160:sc= 0 USER MOD Single : A 27 THR OG1 : rot 142:sc= 1.31 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 CYS SG : rot 180:sc=-0.00967 USER MOD Single : A 41 THR OG1 : rot -170:sc= 0.165 USER MOD Single : A 42 ASN :FLIP amide:sc= -0.0305 F(o=-0.55,f=-0.031) USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 HIS : no HD1:sc= -0.327 X(o=-0.33,f=-0.51) USER MOD Single : A 64 SER OG : rot -23:sc= 0.194 USER MOD Single : A 70 SER OG : rot 16:sc= 0.744 USER MOD ----------------------------------------------------------------- ATOM 39 N GLY A 4 -3.964 -11.815 -1.683 1.00 1.02 N ATOM 40 CA GLY A 4 -2.754 -11.539 -0.929 1.00 1.25 C ATOM 41 C GLY A 4 -2.948 -10.352 0.014 1.00 1.16 C ATOM 42 O GLY A 4 -2.522 -9.236 -0.273 1.00 1.98 O ATOM 0 HA2 GLY A 4 -2.472 -12.421 -0.354 1.00 1.25 H new ATOM 0 HA3 GLY A 4 -1.934 -11.330 -1.616 1.00 1.25 H new ATOM 46 N VAL A 5 -3.557 -10.600 1.173 1.00 0.93 N ATOM 47 CA VAL A 5 -3.814 -9.570 2.166 1.00 0.92 C ATOM 48 C VAL A 5 -2.505 -9.240 2.883 1.00 1.12 C ATOM 49 O VAL A 5 -1.841 -10.131 3.411 1.00 1.46 O ATOM 50 CB VAL A 5 -4.940 -10.008 3.123 1.00 1.20 C ATOM 51 CG1 VAL A 5 -4.706 -11.358 3.818 1.00 1.73 C ATOM 52 CG2 VAL A 5 -5.168 -8.927 4.184 1.00 2.18 C ATOM 0 H VAL A 5 -3.885 -11.526 1.446 1.00 0.93 H new ATOM 0 HA VAL A 5 -4.170 -8.657 1.688 1.00 0.92 H new ATOM 0 HB VAL A 5 -5.820 -10.141 2.494 1.00 1.20 H new ATOM 0 HG11 VAL A 5 -5.550 -11.582 4.471 1.00 1.73 H new ATOM 0 HG12 VAL A 5 -4.610 -12.142 3.067 1.00 1.73 H new ATOM 0 HG13 VAL A 5 -3.792 -11.309 4.410 1.00 1.73 H new ATOM 0 HG21 VAL A 5 -5.965 -9.241 4.858 1.00 2.18 H new ATOM 0 HG22 VAL A 5 -4.250 -8.776 4.752 1.00 2.18 H new ATOM 0 HG23 VAL A 5 -5.451 -7.994 3.697 1.00 2.18 H new ATOM 62 N LEU A 6 -2.108 -7.963 2.858 1.00 1.19 N ATOM 63 CA LEU A 6 -0.781 -7.554 3.286 1.00 1.26 C ATOM 64 C LEU A 6 -0.833 -6.176 3.935 1.00 0.98 C ATOM 65 O LEU A 6 -0.439 -5.179 3.336 1.00 1.23 O ATOM 66 CB LEU A 6 0.163 -7.607 2.077 1.00 1.43 C ATOM 67 CG LEU A 6 1.642 -7.564 2.485 1.00 1.74 C ATOM 68 CD1 LEU A 6 2.117 -8.951 2.938 1.00 2.82 C ATOM 69 CD2 LEU A 6 2.483 -7.110 1.290 1.00 1.91 C ATOM 0 H LEU A 6 -2.699 -7.194 2.541 1.00 1.19 H new ATOM 0 HA LEU A 6 -0.396 -8.235 4.046 1.00 1.26 H new ATOM 0 HB2 LEU A 6 -0.028 -8.518 1.510 1.00 1.43 H new ATOM 0 HB3 LEU A 6 -0.053 -6.769 1.415 1.00 1.43 H new ATOM 0 HG LEU A 6 1.757 -6.864 3.313 1.00 1.74 H new ATOM 0 HD11 LEU A 6 3.168 -8.900 3.223 1.00 2.82 H new ATOM 0 HD12 LEU A 6 1.524 -9.277 3.793 1.00 2.82 H new ATOM 0 HD13 LEU A 6 1.997 -9.662 2.120 1.00 2.82 H new ATOM 0 HD21 LEU A 6 3.534 -7.078 1.576 1.00 1.91 H new ATOM 0 HD22 LEU A 6 2.352 -7.811 0.466 1.00 1.91 H new ATOM 0 HD23 LEU A 6 2.162 -6.117 0.976 1.00 1.91 H new ATOM 81 N GLU A 7 -1.292 -6.115 5.187 1.00 1.34 N ATOM 82 CA GLU A 7 -1.422 -4.846 5.882 1.00 1.31 C ATOM 83 C GLU A 7 -0.052 -4.382 6.393 1.00 1.46 C ATOM 84 O GLU A 7 0.264 -4.488 7.577 1.00 2.41 O ATOM 85 CB GLU A 7 -2.536 -4.925 6.936 1.00 1.77 C ATOM 86 CG GLU A 7 -2.930 -3.517 7.404 1.00 2.17 C ATOM 87 CD GLU A 7 -4.263 -3.460 8.148 1.00 3.10 C ATOM 88 OE1 GLU A 7 -4.820 -4.539 8.438 1.00 3.54 O ATOM 89 OE2 GLU A 7 -4.790 -2.334 8.297 1.00 4.23 O ATOM 0 H GLU A 7 -1.577 -6.929 5.732 1.00 1.34 H new ATOM 0 HA GLU A 7 -1.746 -4.061 5.199 1.00 1.31 H new ATOM 0 HB2 GLU A 7 -3.405 -5.433 6.518 1.00 1.77 H new ATOM 0 HB3 GLU A 7 -2.199 -5.517 7.787 1.00 1.77 H new ATOM 0 HG2 GLU A 7 -2.146 -3.129 8.054 1.00 2.17 H new ATOM 0 HG3 GLU A 7 -2.981 -2.858 6.537 1.00 2.17 H new ATOM 96 N LEU A 8 0.769 -3.877 5.467 1.00 0.89 N ATOM 97 CA LEU A 8 2.081 -3.318 5.762 1.00 0.95 C ATOM 98 C LEU A 8 1.957 -1.896 6.317 1.00 0.78 C ATOM 99 O LEU A 8 0.960 -1.211 6.074 1.00 0.77 O ATOM 100 CB LEU A 8 3.028 -3.414 4.545 1.00 1.19 C ATOM 101 CG LEU A 8 2.829 -2.451 3.357 1.00 0.84 C ATOM 102 CD1 LEU A 8 3.998 -2.618 2.377 1.00 2.06 C ATOM 103 CD2 LEU A 8 1.535 -2.699 2.584 1.00 2.53 C ATOM 0 H LEU A 8 0.531 -3.847 4.476 1.00 0.89 H new ATOM 0 HA LEU A 8 2.541 -3.920 6.545 1.00 0.95 H new ATOM 0 HB2 LEU A 8 4.046 -3.278 4.910 1.00 1.19 H new ATOM 0 HB3 LEU A 8 2.962 -4.431 4.157 1.00 1.19 H new ATOM 0 HG LEU A 8 2.780 -1.446 3.777 1.00 0.84 H new ATOM 0 HD11 LEU A 8 3.865 -1.940 1.534 1.00 2.06 H new ATOM 0 HD12 LEU A 8 4.934 -2.386 2.885 1.00 2.06 H new ATOM 0 HD13 LEU A 8 4.026 -3.646 2.016 1.00 2.06 H new ATOM 0 HD21 LEU A 8 1.460 -1.986 1.763 1.00 2.53 H new ATOM 0 HD22 LEU A 8 1.538 -3.713 2.185 1.00 2.53 H new ATOM 0 HD23 LEU A 8 0.683 -2.574 3.252 1.00 2.53 H new ATOM 115 N VAL A 9 2.981 -1.453 7.056 1.00 0.76 N ATOM 116 CA VAL A 9 3.097 -0.080 7.515 1.00 0.72 C ATOM 117 C VAL A 9 3.591 0.735 6.317 1.00 0.73 C ATOM 118 O VAL A 9 4.450 0.259 5.574 1.00 0.92 O ATOM 119 CB VAL A 9 4.021 0.016 8.754 1.00 0.73 C ATOM 120 CG1 VAL A 9 4.958 1.230 8.739 1.00 0.75 C ATOM 121 CG2 VAL A 9 3.193 0.095 10.047 1.00 0.77 C ATOM 0 H VAL A 9 3.755 -2.049 7.350 1.00 0.76 H new ATOM 0 HA VAL A 9 2.141 0.320 7.855 1.00 0.72 H new ATOM 0 HB VAL A 9 4.628 -0.889 8.718 1.00 0.73 H new ATOM 0 HG11 VAL A 9 5.572 1.227 9.639 1.00 0.75 H new ATOM 0 HG12 VAL A 9 5.601 1.182 7.860 1.00 0.75 H new ATOM 0 HG13 VAL A 9 4.367 2.145 8.706 1.00 0.75 H new ATOM 0 HG21 VAL A 9 3.863 0.162 10.904 1.00 0.77 H new ATOM 0 HG22 VAL A 9 2.554 0.977 10.016 1.00 0.77 H new ATOM 0 HG23 VAL A 9 2.575 -0.798 10.138 1.00 0.77 H new ATOM 131 N VAL A 10 3.048 1.937 6.120 1.00 0.62 N ATOM 132 CA VAL A 10 3.426 2.902 5.120 1.00 0.63 C ATOM 133 C VAL A 10 3.590 4.230 5.862 1.00 0.74 C ATOM 134 O VAL A 10 2.662 4.667 6.542 1.00 1.03 O ATOM 135 CB VAL A 10 2.333 2.955 4.046 1.00 0.73 C ATOM 136 CG1 VAL A 10 2.713 4.005 3.009 1.00 1.71 C ATOM 137 CG2 VAL A 10 2.184 1.589 3.366 1.00 2.07 C ATOM 0 H VAL A 10 2.281 2.273 6.702 1.00 0.62 H new ATOM 0 HA VAL A 10 4.355 2.653 4.607 1.00 0.63 H new ATOM 0 HB VAL A 10 1.382 3.215 4.512 1.00 0.73 H new ATOM 0 HG11 VAL A 10 1.943 4.052 2.239 1.00 1.71 H new ATOM 0 HG12 VAL A 10 2.803 4.978 3.492 1.00 1.71 H new ATOM 0 HG13 VAL A 10 3.666 3.737 2.553 1.00 1.71 H new ATOM 0 HG21 VAL A 10 1.404 1.644 2.606 1.00 2.07 H new ATOM 0 HG22 VAL A 10 3.128 1.311 2.897 1.00 2.07 H new ATOM 0 HG23 VAL A 10 1.914 0.840 4.110 1.00 2.07 H new ATOM 147 N ARG A 11 4.769 4.847 5.772 1.00 0.72 N ATOM 148 CA ARG A 11 5.120 6.076 6.470 1.00 0.86 C ATOM 149 C ARG A 11 5.422 7.181 5.455 1.00 0.80 C ATOM 150 O ARG A 11 5.592 6.926 4.261 1.00 1.16 O ATOM 151 CB ARG A 11 6.311 5.824 7.406 1.00 0.99 C ATOM 152 CG ARG A 11 5.919 4.970 8.616 1.00 1.87 C ATOM 153 CD ARG A 11 7.130 4.629 9.497 1.00 2.07 C ATOM 154 NE ARG A 11 7.698 5.832 10.134 1.00 2.93 N ATOM 155 CZ ARG A 11 8.813 6.488 9.761 1.00 3.77 C ATOM 156 NH1 ARG A 11 9.610 6.009 8.811 1.00 3.86 N ATOM 157 NH2 ARG A 11 9.129 7.651 10.342 1.00 5.32 N ATOM 0 H ARG A 11 5.528 4.490 5.191 1.00 0.72 H new ATOM 0 HA ARG A 11 4.280 6.404 7.082 1.00 0.86 H new ATOM 0 HB2 ARG A 11 7.107 5.326 6.853 1.00 0.99 H new ATOM 0 HB3 ARG A 11 6.710 6.778 7.750 1.00 0.99 H new ATOM 0 HG2 ARG A 11 5.177 5.503 9.211 1.00 1.87 H new ATOM 0 HG3 ARG A 11 5.450 4.048 8.272 1.00 1.87 H new ATOM 0 HD2 ARG A 11 6.831 3.917 10.266 1.00 2.07 H new ATOM 0 HD3 ARG A 11 7.895 4.142 8.892 1.00 2.07 H new ATOM 0 HE ARG A 11 7.195 6.205 10.939 1.00 2.93 H new ATOM 0 HH11 ARG A 11 9.381 5.129 8.350 1.00 3.86 H new ATOM 0 HH12 ARG A 11 10.450 6.522 8.543 1.00 3.86 H new ATOM 0 HH21 ARG A 11 8.525 8.040 11.067 1.00 5.32 H new ATOM 0 HH22 ARG A 11 9.973 8.149 10.060 1.00 5.32 H new ATOM 171 N GLY A 12 5.434 8.423 5.950 1.00 0.74 N ATOM 172 CA GLY A 12 5.522 9.627 5.137 1.00 0.79 C ATOM 173 C GLY A 12 4.134 10.177 4.790 1.00 0.81 C ATOM 174 O GLY A 12 4.033 11.269 4.235 1.00 1.19 O ATOM 0 H GLY A 12 5.381 8.617 6.950 1.00 0.74 H new ATOM 0 HA2 GLY A 12 6.092 10.387 5.672 1.00 0.79 H new ATOM 0 HA3 GLY A 12 6.067 9.408 4.219 1.00 0.79 H new ATOM 178 N MET A 13 3.064 9.446 5.130 1.00 0.87 N ATOM 179 CA MET A 13 1.687 9.823 4.835 1.00 0.93 C ATOM 180 C MET A 13 1.249 10.981 5.737 1.00 0.85 C ATOM 181 O MET A 13 0.448 10.798 6.650 1.00 1.22 O ATOM 182 CB MET A 13 0.765 8.608 5.018 1.00 1.24 C ATOM 183 CG MET A 13 1.250 7.370 4.260 1.00 0.93 C ATOM 184 SD MET A 13 -0.008 6.086 4.005 1.00 1.60 S ATOM 185 CE MET A 13 -0.567 5.818 5.693 1.00 1.27 C ATOM 0 H MET A 13 3.140 8.559 5.628 1.00 0.87 H new ATOM 0 HA MET A 13 1.621 10.157 3.800 1.00 0.93 H new ATOM 0 HB2 MET A 13 0.691 8.372 6.079 1.00 1.24 H new ATOM 0 HB3 MET A 13 -0.238 8.866 4.678 1.00 1.24 H new ATOM 0 HG2 MET A 13 1.630 7.683 3.288 1.00 0.93 H new ATOM 0 HG3 MET A 13 2.088 6.934 4.804 1.00 0.93 H new ATOM 0 HE1 MET A 13 -1.292 5.004 5.711 1.00 1.27 H new ATOM 0 HE2 MET A 13 0.285 5.559 6.322 1.00 1.27 H new ATOM 0 HE3 MET A 13 -1.033 6.728 6.071 1.00 1.27 H new ATOM 195 N THR A 14 1.807 12.169 5.517 1.00 0.69 N ATOM 196 CA THR A 14 1.696 13.256 6.478 1.00 0.74 C ATOM 197 C THR A 14 0.283 13.836 6.609 1.00 0.75 C ATOM 198 O THR A 14 0.046 14.549 7.585 1.00 1.02 O ATOM 199 CB THR A 14 2.756 14.339 6.217 1.00 0.85 C ATOM 200 OG1 THR A 14 2.757 15.272 7.280 1.00 1.48 O ATOM 201 CG2 THR A 14 2.555 15.080 4.894 1.00 1.08 C ATOM 0 H THR A 14 2.341 12.401 4.679 1.00 0.69 H new ATOM 0 HA THR A 14 1.901 12.816 7.454 1.00 0.74 H new ATOM 0 HB THR A 14 3.715 13.825 6.151 1.00 0.85 H new ATOM 0 HG1 THR A 14 1.909 15.214 7.767 1.00 1.48 H new ATOM 0 HG21 THR A 14 3.337 15.829 4.774 1.00 1.08 H new ATOM 0 HG22 THR A 14 2.603 14.370 4.068 1.00 1.08 H new ATOM 0 HG23 THR A 14 1.581 15.570 4.895 1.00 1.08 H new ATOM 209 N CYS A 15 -0.636 13.592 5.665 1.00 0.60 N ATOM 210 CA CYS A 15 -1.996 14.111 5.753 1.00 0.60 C ATOM 211 C CYS A 15 -2.937 13.318 4.845 1.00 0.54 C ATOM 212 O CYS A 15 -2.505 12.472 4.058 1.00 0.50 O ATOM 213 CB CYS A 15 -2.006 15.605 5.404 1.00 0.67 C ATOM 214 SG CYS A 15 -1.604 15.969 3.681 1.00 0.73 S ATOM 0 H CYS A 15 -0.455 13.035 4.830 1.00 0.60 H new ATOM 0 HA CYS A 15 -2.356 13.996 6.775 1.00 0.60 H new ATOM 0 HB2 CYS A 15 -2.992 16.012 5.629 1.00 0.67 H new ATOM 0 HB3 CYS A 15 -1.294 16.121 6.048 1.00 0.67 H new ATOM 0 HG CYS A 15 -1.642 17.254 3.489 1.00 0.73 H new ATOM 219 N ALA A 16 -4.235 13.620 4.940 1.00 0.57 N ATOM 220 CA ALA A 16 -5.273 13.024 4.109 1.00 0.58 C ATOM 221 C ALA A 16 -4.906 13.093 2.624 1.00 0.54 C ATOM 222 O ALA A 16 -5.138 12.139 1.882 1.00 0.55 O ATOM 223 CB ALA A 16 -6.605 13.731 4.368 1.00 0.69 C ATOM 0 H ALA A 16 -4.596 14.299 5.611 1.00 0.57 H new ATOM 0 HA ALA A 16 -5.367 11.971 4.374 1.00 0.58 H new ATOM 0 HB1 ALA A 16 -7.381 13.285 3.746 1.00 0.69 H new ATOM 0 HB2 ALA A 16 -6.876 13.624 5.418 1.00 0.69 H new ATOM 0 HB3 ALA A 16 -6.509 14.789 4.124 1.00 0.69 H new ATOM 229 N SER A 17 -4.328 14.222 2.200 1.00 0.54 N ATOM 230 CA SER A 17 -3.893 14.438 0.831 1.00 0.57 C ATOM 231 C SER A 17 -2.809 13.444 0.402 1.00 0.55 C ATOM 232 O SER A 17 -2.711 13.144 -0.785 1.00 0.73 O ATOM 233 CB SER A 17 -3.443 15.887 0.647 1.00 0.76 C ATOM 234 OG SER A 17 -4.400 16.749 1.237 1.00 1.69 O ATOM 0 H SER A 17 -4.150 15.018 2.813 1.00 0.54 H new ATOM 0 HA SER A 17 -4.744 14.256 0.175 1.00 0.57 H new ATOM 0 HB2 SER A 17 -2.467 16.039 1.107 1.00 0.76 H new ATOM 0 HB3 SER A 17 -3.335 16.115 -0.413 1.00 0.76 H new ATOM 0 HG SER A 17 -4.116 17.680 1.124 1.00 1.69 H new ATOM 240 N CYS A 18 -2.006 12.921 1.337 1.00 0.48 N ATOM 241 CA CYS A 18 -1.199 11.745 1.054 1.00 0.47 C ATOM 242 C CYS A 18 -2.115 10.530 0.951 1.00 0.49 C ATOM 243 O CYS A 18 -2.184 9.889 -0.094 1.00 0.65 O ATOM 244 CB CYS A 18 -0.127 11.534 2.128 1.00 0.53 C ATOM 245 SG CYS A 18 1.023 12.915 2.335 1.00 0.67 S ATOM 0 H CYS A 18 -1.903 13.293 2.281 1.00 0.48 H new ATOM 0 HA CYS A 18 -0.678 11.889 0.107 1.00 0.47 H new ATOM 0 HB2 CYS A 18 -0.620 11.345 3.081 1.00 0.53 H new ATOM 0 HB3 CYS A 18 0.443 10.639 1.881 1.00 0.53 H new ATOM 0 HG CYS A 18 0.554 13.741 3.223 1.00 0.67 H new ATOM 250 N VAL A 19 -2.811 10.211 2.045 1.00 0.44 N ATOM 251 CA VAL A 19 -3.578 8.976 2.188 1.00 0.46 C ATOM 252 C VAL A 19 -4.417 8.684 0.935 1.00 0.43 C ATOM 253 O VAL A 19 -4.242 7.643 0.299 1.00 0.44 O ATOM 254 CB VAL A 19 -4.424 9.026 3.475 1.00 0.55 C ATOM 255 CG1 VAL A 19 -5.307 7.784 3.642 1.00 0.72 C ATOM 256 CG2 VAL A 19 -3.523 9.115 4.715 1.00 0.65 C ATOM 0 H VAL A 19 -2.857 10.813 2.867 1.00 0.44 H new ATOM 0 HA VAL A 19 -2.885 8.140 2.283 1.00 0.46 H new ATOM 0 HB VAL A 19 -5.055 9.910 3.383 1.00 0.55 H new ATOM 0 HG11 VAL A 19 -5.883 7.868 4.564 1.00 0.72 H new ATOM 0 HG12 VAL A 19 -5.988 7.705 2.795 1.00 0.72 H new ATOM 0 HG13 VAL A 19 -4.679 6.894 3.687 1.00 0.72 H new ATOM 0 HG21 VAL A 19 -4.141 9.149 5.612 1.00 0.65 H new ATOM 0 HG22 VAL A 19 -2.873 8.241 4.756 1.00 0.65 H new ATOM 0 HG23 VAL A 19 -2.915 10.018 4.659 1.00 0.65 H new ATOM 266 N HIS A 20 -5.322 9.591 0.557 1.00 0.45 N ATOM 267 CA HIS A 20 -6.219 9.315 -0.563 1.00 0.51 C ATOM 268 C HIS A 20 -5.463 9.221 -1.896 1.00 0.49 C ATOM 269 O HIS A 20 -5.892 8.521 -2.812 1.00 0.53 O ATOM 270 CB HIS A 20 -7.396 10.303 -0.600 1.00 0.60 C ATOM 271 CG HIS A 20 -7.150 11.613 -1.308 1.00 0.58 C ATOM 272 ND1 HIS A 20 -6.025 12.388 -1.241 1.00 0.69 N flip ATOM 273 CD2 HIS A 20 -8.034 12.242 -2.155 1.00 0.65 C flip ATOM 274 CE1 HIS A 20 -6.221 13.504 -2.060 1.00 0.71 C flip ATOM 275 NE2 HIS A 20 -7.448 13.371 -2.587 1.00 0.77 N flip ATOM 0 H HIS A 20 -5.450 10.501 0.999 1.00 0.45 H new ATOM 0 HA HIS A 20 -6.655 8.329 -0.402 1.00 0.51 H new ATOM 0 HB2 HIS A 20 -8.242 9.809 -1.079 1.00 0.60 H new ATOM 0 HB3 HIS A 20 -7.693 10.520 0.426 1.00 0.60 H new ATOM 0 HD2 HIS A 20 -9.020 11.892 -2.424 1.00 0.65 H new ATOM 0 HE1 HIS A 20 -5.525 14.311 -2.234 1.00 0.71 H new ATOM 0 HE2 HIS A 20 -7.878 14.037 -3.229 1.00 0.77 H new ATOM 283 N LYS A 21 -4.332 9.922 -2.014 1.00 0.49 N ATOM 284 CA LYS A 21 -3.512 9.913 -3.211 1.00 0.55 C ATOM 285 C LYS A 21 -2.838 8.550 -3.333 1.00 0.44 C ATOM 286 O LYS A 21 -2.871 7.939 -4.400 1.00 0.48 O ATOM 287 CB LYS A 21 -2.522 11.082 -3.142 1.00 0.72 C ATOM 288 CG LYS A 21 -1.623 11.221 -4.373 1.00 0.89 C ATOM 289 CD LYS A 21 -0.815 12.519 -4.216 1.00 1.33 C ATOM 290 CE LYS A 21 0.172 12.764 -5.365 1.00 2.12 C ATOM 291 NZ LYS A 21 -0.506 12.961 -6.663 1.00 4.05 N ATOM 0 H LYS A 21 -3.963 10.515 -1.270 1.00 0.49 H new ATOM 0 HA LYS A 21 -4.108 10.056 -4.112 1.00 0.55 H new ATOM 0 HB2 LYS A 21 -3.081 12.008 -3.008 1.00 0.72 H new ATOM 0 HB3 LYS A 21 -1.894 10.959 -2.260 1.00 0.72 H new ATOM 0 HG2 LYS A 21 -0.956 10.363 -4.459 1.00 0.89 H new ATOM 0 HG3 LYS A 21 -2.222 11.251 -5.283 1.00 0.89 H new ATOM 0 HD2 LYS A 21 -1.504 13.362 -4.152 1.00 1.33 H new ATOM 0 HD3 LYS A 21 -0.265 12.485 -3.275 1.00 1.33 H new ATOM 0 HE2 LYS A 21 0.777 13.642 -5.138 1.00 2.12 H new ATOM 0 HE3 LYS A 21 0.854 11.917 -5.440 1.00 2.12 H new ATOM 0 HZ1 LYS A 21 0.205 13.122 -7.405 1.00 4.05 H new ATOM 0 HZ2 LYS A 21 -1.063 12.114 -6.896 1.00 4.05 H new ATOM 0 HZ3 LYS A 21 -1.137 13.785 -6.603 1.00 4.05 H new ATOM 305 N ILE A 22 -2.244 8.066 -2.239 1.00 0.41 N ATOM 306 CA ILE A 22 -1.667 6.730 -2.170 1.00 0.43 C ATOM 307 C ILE A 22 -2.730 5.732 -2.579 1.00 0.42 C ATOM 308 O ILE A 22 -2.509 4.959 -3.504 1.00 0.49 O ATOM 309 CB ILE A 22 -1.147 6.415 -0.757 1.00 0.54 C ATOM 310 CG1 ILE A 22 0.000 7.377 -0.467 1.00 0.68 C ATOM 311 CG2 ILE A 22 -0.648 4.963 -0.659 1.00 0.69 C ATOM 312 CD1 ILE A 22 0.410 7.398 0.999 1.00 0.98 C ATOM 0 H ILE A 22 -2.152 8.597 -1.373 1.00 0.41 H new ATOM 0 HA ILE A 22 -0.813 6.670 -2.845 1.00 0.43 H new ATOM 0 HB ILE A 22 -1.952 6.533 -0.032 1.00 0.54 H new ATOM 0 HG12 ILE A 22 0.861 7.099 -1.074 1.00 0.68 H new ATOM 0 HG13 ILE A 22 -0.292 8.382 -0.770 1.00 0.68 H new ATOM 0 HG21 ILE A 22 -0.287 4.770 0.351 1.00 0.69 H new ATOM 0 HG22 ILE A 22 -1.467 4.281 -0.888 1.00 0.69 H new ATOM 0 HG23 ILE A 22 0.163 4.808 -1.370 1.00 0.69 H new ATOM 0 HD11 ILE A 22 1.230 8.102 1.137 1.00 0.98 H new ATOM 0 HD12 ILE A 22 -0.439 7.705 1.610 1.00 0.98 H new ATOM 0 HD13 ILE A 22 0.733 6.402 1.301 1.00 0.98 H new ATOM 324 N GLU A 23 -3.872 5.775 -1.890 1.00 0.44 N ATOM 325 CA GLU A 23 -4.997 4.897 -2.143 1.00 0.49 C ATOM 326 C GLU A 23 -5.321 4.872 -3.638 1.00 0.48 C ATOM 327 O GLU A 23 -5.100 3.869 -4.317 1.00 0.70 O ATOM 328 CB GLU A 23 -6.172 5.377 -1.281 1.00 0.66 C ATOM 329 CG GLU A 23 -7.318 4.373 -1.283 1.00 1.36 C ATOM 330 CD GLU A 23 -8.183 4.509 -2.532 1.00 2.90 C ATOM 331 OE1 GLU A 23 -8.816 5.579 -2.663 1.00 3.82 O ATOM 332 OE2 GLU A 23 -8.149 3.575 -3.362 1.00 3.99 O ATOM 0 H GLU A 23 -4.036 6.435 -1.130 1.00 0.44 H new ATOM 0 HA GLU A 23 -4.767 3.868 -1.868 1.00 0.49 H new ATOM 0 HB2 GLU A 23 -5.831 5.539 -0.258 1.00 0.66 H new ATOM 0 HB3 GLU A 23 -6.529 6.337 -1.654 1.00 0.66 H new ATOM 0 HG2 GLU A 23 -6.916 3.361 -1.227 1.00 1.36 H new ATOM 0 HG3 GLU A 23 -7.934 4.521 -0.396 1.00 1.36 H new ATOM 339 N SER A 24 -5.786 6.013 -4.150 1.00 0.41 N ATOM 340 CA SER A 24 -6.236 6.158 -5.522 1.00 0.51 C ATOM 341 C SER A 24 -5.147 5.716 -6.503 1.00 0.52 C ATOM 342 O SER A 24 -5.441 5.071 -7.510 1.00 0.68 O ATOM 343 CB SER A 24 -6.663 7.615 -5.742 1.00 0.61 C ATOM 344 OG SER A 24 -7.213 7.804 -7.031 1.00 0.89 O ATOM 0 H SER A 24 -5.859 6.873 -3.607 1.00 0.41 H new ATOM 0 HA SER A 24 -7.093 5.511 -5.708 1.00 0.51 H new ATOM 0 HB2 SER A 24 -7.396 7.898 -4.987 1.00 0.61 H new ATOM 0 HB3 SER A 24 -5.802 8.271 -5.613 1.00 0.61 H new ATOM 0 HG SER A 24 -7.477 8.742 -7.140 1.00 0.89 H new ATOM 350 N SER A 25 -3.884 6.042 -6.208 1.00 0.43 N ATOM 351 CA SER A 25 -2.776 5.690 -7.075 1.00 0.47 C ATOM 352 C SER A 25 -2.623 4.174 -7.082 1.00 0.57 C ATOM 353 O SER A 25 -2.602 3.554 -8.137 1.00 0.74 O ATOM 354 CB SER A 25 -1.496 6.402 -6.624 1.00 0.48 C ATOM 355 OG SER A 25 -0.467 6.197 -7.572 1.00 1.16 O ATOM 0 H SER A 25 -3.612 6.552 -5.368 1.00 0.43 H new ATOM 0 HA SER A 25 -2.973 6.021 -8.095 1.00 0.47 H new ATOM 0 HB2 SER A 25 -1.686 7.469 -6.507 1.00 0.48 H new ATOM 0 HB3 SER A 25 -1.184 6.025 -5.650 1.00 0.48 H new ATOM 0 HG SER A 25 0.221 6.886 -7.462 1.00 1.16 H new ATOM 361 N LEU A 26 -2.557 3.549 -5.910 1.00 0.57 N ATOM 362 CA LEU A 26 -2.377 2.112 -5.824 1.00 0.72 C ATOM 363 C LEU A 26 -3.515 1.370 -6.511 1.00 0.75 C ATOM 364 O LEU A 26 -3.276 0.433 -7.268 1.00 0.83 O ATOM 365 CB LEU A 26 -2.229 1.673 -4.364 1.00 0.85 C ATOM 366 CG LEU A 26 -0.797 1.235 -4.040 1.00 1.00 C ATOM 367 CD1 LEU A 26 -0.369 0.014 -4.865 1.00 2.54 C ATOM 368 CD2 LEU A 26 0.189 2.397 -4.210 1.00 2.27 C ATOM 0 H LEU A 26 -2.626 4.020 -5.008 1.00 0.57 H new ATOM 0 HA LEU A 26 -1.457 1.855 -6.349 1.00 0.72 H new ATOM 0 HB2 LEU A 26 -2.514 2.495 -3.707 1.00 0.85 H new ATOM 0 HB3 LEU A 26 -2.915 0.850 -4.161 1.00 0.85 H new ATOM 0 HG LEU A 26 -0.782 0.933 -2.993 1.00 1.00 H new ATOM 0 HD11 LEU A 26 0.652 -0.262 -4.603 1.00 2.54 H new ATOM 0 HD12 LEU A 26 -1.036 -0.821 -4.652 1.00 2.54 H new ATOM 0 HD13 LEU A 26 -0.419 0.257 -5.927 1.00 2.54 H new ATOM 0 HD21 LEU A 26 1.197 2.056 -3.973 1.00 2.27 H new ATOM 0 HD22 LEU A 26 0.159 2.752 -5.240 1.00 2.27 H new ATOM 0 HD23 LEU A 26 -0.087 3.209 -3.538 1.00 2.27 H new ATOM 380 N THR A 27 -4.746 1.820 -6.285 1.00 0.73 N ATOM 381 CA THR A 27 -5.936 1.272 -6.912 1.00 0.75 C ATOM 382 C THR A 27 -5.897 1.363 -8.448 1.00 0.78 C ATOM 383 O THR A 27 -6.696 0.715 -9.120 1.00 1.07 O ATOM 384 CB THR A 27 -7.143 1.958 -6.260 1.00 0.85 C ATOM 385 OG1 THR A 27 -7.038 1.718 -4.870 1.00 2.12 O ATOM 386 CG2 THR A 27 -8.499 1.430 -6.733 1.00 1.54 C ATOM 0 H THR A 27 -4.944 2.591 -5.648 1.00 0.73 H new ATOM 0 HA THR A 27 -6.006 0.198 -6.740 1.00 0.75 H new ATOM 0 HB THR A 27 -7.116 3.013 -6.533 1.00 0.85 H new ATOM 0 HG1 THR A 27 -7.324 2.516 -4.378 1.00 2.12 H new ATOM 0 HG21 THR A 27 -9.297 1.969 -6.223 1.00 1.54 H new ATOM 0 HG22 THR A 27 -8.592 1.578 -7.809 1.00 1.54 H new ATOM 0 HG23 THR A 27 -8.575 0.367 -6.505 1.00 1.54 H new ATOM 394 N LYS A 28 -4.950 2.108 -9.034 1.00 0.89 N ATOM 395 CA LYS A 28 -4.685 2.043 -10.464 1.00 0.95 C ATOM 396 C LYS A 28 -4.228 0.641 -10.886 1.00 0.87 C ATOM 397 O LYS A 28 -4.512 0.219 -12.007 1.00 0.98 O ATOM 398 CB LYS A 28 -3.612 3.077 -10.823 1.00 1.27 C ATOM 399 CG LYS A 28 -3.210 3.118 -12.294 1.00 2.05 C ATOM 400 CD LYS A 28 -4.400 3.368 -13.230 1.00 2.71 C ATOM 401 CE LYS A 28 -3.915 3.511 -14.678 1.00 4.12 C ATOM 402 NZ LYS A 28 -5.043 3.666 -15.621 1.00 5.65 N ATOM 0 H LYS A 28 -4.355 2.765 -8.529 1.00 0.89 H new ATOM 0 HA LYS A 28 -5.609 2.264 -10.999 1.00 0.95 H new ATOM 0 HB2 LYS A 28 -3.972 4.065 -10.534 1.00 1.27 H new ATOM 0 HB3 LYS A 28 -2.723 2.875 -10.226 1.00 1.27 H new ATOM 0 HG2 LYS A 28 -2.467 3.902 -12.441 1.00 2.05 H new ATOM 0 HG3 LYS A 28 -2.735 2.174 -12.562 1.00 2.05 H new ATOM 0 HD2 LYS A 28 -5.109 2.544 -13.156 1.00 2.71 H new ATOM 0 HD3 LYS A 28 -4.928 4.271 -12.925 1.00 2.71 H new ATOM 0 HE2 LYS A 28 -3.254 4.374 -14.757 1.00 4.12 H new ATOM 0 HE3 LYS A 28 -3.329 2.634 -14.953 1.00 4.12 H new ATOM 0 HZ1 LYS A 28 -4.676 3.760 -16.589 1.00 5.65 H new ATOM 0 HZ2 LYS A 28 -5.660 2.831 -15.564 1.00 5.65 H new ATOM 0 HZ3 LYS A 28 -5.588 4.517 -15.374 1.00 5.65 H new ATOM 416 N HIS A 29 -3.466 -0.054 -10.034 1.00 0.81 N ATOM 417 CA HIS A 29 -3.003 -1.401 -10.327 1.00 0.89 C ATOM 418 C HIS A 29 -4.232 -2.299 -10.536 1.00 0.84 C ATOM 419 O HIS A 29 -5.146 -2.265 -9.720 1.00 1.67 O ATOM 420 CB HIS A 29 -2.177 -1.948 -9.147 1.00 1.14 C ATOM 421 CG HIS A 29 -0.834 -1.312 -8.840 1.00 1.49 C ATOM 422 ND1 HIS A 29 0.227 -1.982 -8.272 1.00 2.98 N ATOM 423 CD2 HIS A 29 -0.475 0.012 -8.917 1.00 1.13 C ATOM 424 CE1 HIS A 29 1.209 -1.094 -8.044 1.00 2.94 C ATOM 425 NE2 HIS A 29 0.831 0.140 -8.416 1.00 1.77 N ATOM 0 H HIS A 29 -3.159 0.305 -9.130 1.00 0.81 H new ATOM 0 HA HIS A 29 -2.378 -1.387 -11.220 1.00 0.89 H new ATOM 0 HB2 HIS A 29 -2.792 -1.872 -8.250 1.00 1.14 H new ATOM 0 HB3 HIS A 29 -2.006 -3.009 -9.327 1.00 1.14 H new ATOM 0 HD1 HIS A 29 0.261 -2.979 -8.061 1.00 2.98 H new ATOM 0 HD2 HIS A 29 -1.090 0.815 -9.297 1.00 1.13 H new ATOM 0 HE1 HIS A 29 2.171 -1.339 -7.619 1.00 2.94 H new ATOM 433 N ARG A 30 -4.250 -3.150 -11.571 1.00 1.01 N ATOM 434 CA ARG A 30 -5.200 -4.264 -11.596 1.00 1.09 C ATOM 435 C ARG A 30 -4.754 -5.312 -10.583 1.00 1.05 C ATOM 436 O ARG A 30 -5.570 -6.091 -10.092 1.00 1.70 O ATOM 437 CB ARG A 30 -5.342 -4.842 -13.021 1.00 1.50 C ATOM 438 CG ARG A 30 -5.997 -6.242 -13.107 1.00 3.18 C ATOM 439 CD ARG A 30 -4.922 -7.343 -13.056 1.00 4.96 C ATOM 440 NE ARG A 30 -5.438 -8.722 -12.915 1.00 6.60 N ATOM 441 CZ ARG A 30 -5.472 -9.398 -11.750 1.00 8.03 C ATOM 442 NH1 ARG A 30 -5.608 -8.754 -10.590 1.00 8.12 N ATOM 443 NH2 ARG A 30 -5.335 -10.724 -11.702 1.00 9.84 N ATOM 0 H ARG A 30 -3.633 -3.090 -12.381 1.00 1.01 H new ATOM 0 HA ARG A 30 -6.192 -3.912 -11.314 1.00 1.09 H new ATOM 0 HB2 ARG A 30 -5.930 -4.147 -13.620 1.00 1.50 H new ATOM 0 HB3 ARG A 30 -4.352 -4.894 -13.474 1.00 1.50 H new ATOM 0 HG2 ARG A 30 -6.699 -6.373 -12.284 1.00 3.18 H new ATOM 0 HG3 ARG A 30 -6.569 -6.326 -14.031 1.00 3.18 H new ATOM 0 HD2 ARG A 30 -4.324 -7.287 -13.966 1.00 4.96 H new ATOM 0 HD3 ARG A 30 -4.252 -7.136 -12.221 1.00 4.96 H new ATOM 0 HE ARG A 30 -5.789 -9.190 -13.751 1.00 6.60 H new ATOM 0 HH11 ARG A 30 -5.688 -7.737 -10.577 1.00 8.12 H new ATOM 0 HH12 ARG A 30 -5.632 -9.278 -9.715 1.00 8.12 H new ATOM 0 HH21 ARG A 30 -5.200 -11.254 -12.563 1.00 9.84 H new ATOM 0 HH22 ARG A 30 -5.365 -11.208 -10.804 1.00 9.84 H new ATOM 457 N GLY A 31 -3.455 -5.378 -10.282 1.00 1.10 N ATOM 458 CA GLY A 31 -2.925 -6.398 -9.400 1.00 1.12 C ATOM 459 C GLY A 31 -3.178 -6.089 -7.923 1.00 1.07 C ATOM 460 O GLY A 31 -2.306 -6.306 -7.083 1.00 1.96 O ATOM 0 H GLY A 31 -2.755 -4.730 -10.643 1.00 1.10 H new ATOM 0 HA2 GLY A 31 -3.376 -7.358 -9.649 1.00 1.12 H new ATOM 0 HA3 GLY A 31 -1.853 -6.497 -9.568 1.00 1.12 H new ATOM 464 N ILE A 32 -4.370 -5.599 -7.592 1.00 0.89 N ATOM 465 CA ILE A 32 -4.841 -5.403 -6.239 1.00 0.94 C ATOM 466 C ILE A 32 -6.337 -5.670 -6.283 1.00 0.99 C ATOM 467 O ILE A 32 -6.957 -5.425 -7.318 1.00 1.27 O ATOM 468 CB ILE A 32 -4.537 -3.979 -5.731 1.00 1.03 C ATOM 469 CG1 ILE A 32 -5.262 -2.875 -6.521 1.00 1.68 C ATOM 470 CG2 ILE A 32 -3.032 -3.687 -5.672 1.00 1.48 C ATOM 471 CD1 ILE A 32 -6.582 -2.451 -5.867 1.00 2.58 C ATOM 0 H ILE A 32 -5.056 -5.319 -8.293 1.00 0.89 H new ATOM 0 HA ILE A 32 -4.336 -6.073 -5.543 1.00 0.94 H new ATOM 0 HB ILE A 32 -4.932 -3.959 -4.715 1.00 1.03 H new ATOM 0 HG12 ILE A 32 -4.609 -2.007 -6.608 1.00 1.68 H new ATOM 0 HG13 ILE A 32 -5.459 -3.228 -7.533 1.00 1.68 H new ATOM 0 HG21 ILE A 32 -2.872 -2.672 -5.308 1.00 1.48 H new ATOM 0 HG22 ILE A 32 -2.550 -4.394 -4.997 1.00 1.48 H new ATOM 0 HG23 ILE A 32 -2.603 -3.787 -6.669 1.00 1.48 H new ATOM 0 HD11 ILE A 32 -7.051 -1.670 -6.466 1.00 2.58 H new ATOM 0 HD12 ILE A 32 -7.250 -3.310 -5.804 1.00 2.58 H new ATOM 0 HD13 ILE A 32 -6.386 -2.070 -4.865 1.00 2.58 H new ATOM 483 N LEU A 33 -6.914 -6.140 -5.179 1.00 0.83 N ATOM 484 CA LEU A 33 -8.366 -6.177 -5.026 1.00 0.73 C ATOM 485 C LEU A 33 -8.857 -5.067 -4.096 1.00 0.69 C ATOM 486 O LEU A 33 -10.013 -4.661 -4.198 1.00 0.83 O ATOM 487 CB LEU A 33 -8.849 -7.551 -4.547 1.00 0.85 C ATOM 488 CG LEU A 33 -8.561 -8.707 -5.522 1.00 1.14 C ATOM 489 CD1 LEU A 33 -9.370 -9.926 -5.068 1.00 2.05 C ATOM 490 CD2 LEU A 33 -8.940 -8.407 -6.978 1.00 1.64 C ATOM 0 H LEU A 33 -6.397 -6.501 -4.377 1.00 0.83 H new ATOM 0 HA LEU A 33 -8.798 -6.002 -6.011 1.00 0.73 H new ATOM 0 HB2 LEU A 33 -8.377 -7.774 -3.590 1.00 0.85 H new ATOM 0 HB3 LEU A 33 -9.923 -7.502 -4.369 1.00 0.85 H new ATOM 0 HG LEU A 33 -7.484 -8.876 -5.500 1.00 1.14 H new ATOM 0 HD11 LEU A 33 -9.182 -10.760 -5.745 1.00 2.05 H new ATOM 0 HD12 LEU A 33 -9.072 -10.205 -4.057 1.00 2.05 H new ATOM 0 HD13 LEU A 33 -10.432 -9.682 -5.079 1.00 2.05 H new ATOM 0 HD21 LEU A 33 -8.706 -9.271 -7.600 1.00 1.64 H new ATOM 0 HD22 LEU A 33 -10.007 -8.194 -7.040 1.00 1.64 H new ATOM 0 HD23 LEU A 33 -8.377 -7.543 -7.330 1.00 1.64 H new ATOM 502 N TYR A 34 -8.017 -4.584 -3.174 1.00 0.56 N ATOM 503 CA TYR A 34 -8.420 -3.570 -2.208 1.00 0.59 C ATOM 504 C TYR A 34 -7.186 -2.820 -1.717 1.00 0.50 C ATOM 505 O TYR A 34 -6.102 -3.402 -1.687 1.00 0.46 O ATOM 506 CB TYR A 34 -9.135 -4.276 -1.049 1.00 0.70 C ATOM 507 CG TYR A 34 -9.635 -3.385 0.068 1.00 0.86 C ATOM 508 CD1 TYR A 34 -10.777 -2.590 -0.133 1.00 1.52 C ATOM 509 CD2 TYR A 34 -9.069 -3.483 1.353 1.00 2.16 C ATOM 510 CE1 TYR A 34 -11.381 -1.940 0.957 1.00 1.71 C ATOM 511 CE2 TYR A 34 -9.704 -2.878 2.450 1.00 2.38 C ATOM 512 CZ TYR A 34 -10.867 -2.113 2.252 1.00 1.55 C ATOM 513 OH TYR A 34 -11.476 -1.504 3.308 1.00 1.98 O ATOM 0 H TYR A 34 -7.047 -4.886 -3.081 1.00 0.56 H new ATOM 0 HA TYR A 34 -9.096 -2.845 -2.661 1.00 0.59 H new ATOM 0 HB2 TYR A 34 -9.984 -4.827 -1.454 1.00 0.70 H new ATOM 0 HB3 TYR A 34 -8.453 -5.011 -0.622 1.00 0.70 H new ATOM 0 HD1 TYR A 34 -11.190 -2.479 -1.125 1.00 1.52 H new ATOM 0 HD2 TYR A 34 -8.145 -4.024 1.496 1.00 2.16 H new ATOM 0 HE1 TYR A 34 -12.241 -1.307 0.798 1.00 1.71 H new ATOM 0 HE2 TYR A 34 -9.300 -3.000 3.444 1.00 2.38 H new ATOM 0 HH TYR A 34 -10.997 -1.726 4.134 1.00 1.98 H new ATOM 523 N CYS A 35 -7.357 -1.562 -1.296 1.00 0.54 N ATOM 524 CA CYS A 35 -6.378 -0.819 -0.513 1.00 0.53 C ATOM 525 C CYS A 35 -7.109 0.074 0.493 1.00 0.60 C ATOM 526 O CYS A 35 -8.042 0.780 0.122 1.00 1.03 O ATOM 527 CB CYS A 35 -5.419 -0.042 -1.418 1.00 0.72 C ATOM 528 SG CYS A 35 -4.449 1.098 -0.403 1.00 2.27 S ATOM 0 H CYS A 35 -8.200 -1.025 -1.498 1.00 0.54 H new ATOM 0 HA CYS A 35 -5.754 -1.513 0.050 1.00 0.53 H new ATOM 0 HB2 CYS A 35 -4.759 -0.730 -1.947 1.00 0.72 H new ATOM 0 HB3 CYS A 35 -5.978 0.509 -2.174 1.00 0.72 H new ATOM 0 HG CYS A 35 -3.628 1.763 -1.161 1.00 2.27 H new ATOM 534 N SER A 36 -6.735 -0.010 1.776 1.00 0.46 N ATOM 535 CA SER A 36 -7.277 0.796 2.864 1.00 0.60 C ATOM 536 C SER A 36 -6.118 1.287 3.736 1.00 0.56 C ATOM 537 O SER A 36 -5.657 0.599 4.658 1.00 0.83 O ATOM 538 CB SER A 36 -8.336 0.001 3.634 1.00 0.88 C ATOM 539 OG SER A 36 -8.680 0.608 4.866 1.00 1.47 O ATOM 0 H SER A 36 -6.021 -0.667 2.090 1.00 0.46 H new ATOM 0 HA SER A 36 -7.790 1.678 2.481 1.00 0.60 H new ATOM 0 HB2 SER A 36 -9.230 -0.097 3.019 1.00 0.88 H new ATOM 0 HB3 SER A 36 -7.965 -1.007 3.820 1.00 0.88 H new ATOM 0 HG SER A 36 -9.359 0.066 5.319 1.00 1.47 H new ATOM 545 N VAL A 37 -5.645 2.488 3.397 1.00 0.50 N ATOM 546 CA VAL A 37 -4.558 3.195 4.054 1.00 0.50 C ATOM 547 C VAL A 37 -5.058 4.013 5.243 1.00 0.55 C ATOM 548 O VAL A 37 -6.210 4.439 5.262 1.00 0.69 O ATOM 549 CB VAL A 37 -3.802 4.087 3.046 1.00 0.66 C ATOM 550 CG1 VAL A 37 -2.673 3.332 2.349 1.00 1.41 C ATOM 551 CG2 VAL A 37 -4.711 4.682 1.969 1.00 1.98 C ATOM 0 H VAL A 37 -6.034 3.016 2.616 1.00 0.50 H new ATOM 0 HA VAL A 37 -3.863 2.450 4.442 1.00 0.50 H new ATOM 0 HB VAL A 37 -3.393 4.898 3.649 1.00 0.66 H new ATOM 0 HG11 VAL A 37 -2.168 3.998 1.649 1.00 1.41 H new ATOM 0 HG12 VAL A 37 -1.959 2.978 3.092 1.00 1.41 H new ATOM 0 HG13 VAL A 37 -3.085 2.480 1.807 1.00 1.41 H new ATOM 0 HG21 VAL A 37 -4.119 5.298 1.293 1.00 1.98 H new ATOM 0 HG22 VAL A 37 -5.184 3.877 1.406 1.00 1.98 H new ATOM 0 HG23 VAL A 37 -5.479 5.295 2.440 1.00 1.98 H new ATOM 561 N ALA A 38 -4.185 4.240 6.233 1.00 0.54 N ATOM 562 CA ALA A 38 -4.466 5.150 7.339 1.00 0.62 C ATOM 563 C ALA A 38 -3.172 5.685 7.949 1.00 0.60 C ATOM 564 O ALA A 38 -2.295 4.904 8.321 1.00 0.63 O ATOM 565 CB ALA A 38 -5.291 4.451 8.423 1.00 0.72 C ATOM 0 H ALA A 38 -3.268 3.797 6.285 1.00 0.54 H new ATOM 0 HA ALA A 38 -5.040 5.986 6.939 1.00 0.62 H new ATOM 0 HB1 ALA A 38 -5.488 5.149 9.237 1.00 0.72 H new ATOM 0 HB2 ALA A 38 -6.236 4.112 7.999 1.00 0.72 H new ATOM 0 HB3 ALA A 38 -4.737 3.594 8.806 1.00 0.72 H new ATOM 571 N LEU A 39 -3.078 7.011 8.099 1.00 0.69 N ATOM 572 CA LEU A 39 -1.964 7.673 8.772 1.00 0.70 C ATOM 573 C LEU A 39 -2.036 7.552 10.298 1.00 0.67 C ATOM 574 O LEU A 39 -1.072 7.880 10.984 1.00 0.89 O ATOM 575 CB LEU A 39 -1.817 9.127 8.291 1.00 0.98 C ATOM 576 CG LEU A 39 -3.028 10.062 8.476 1.00 0.70 C ATOM 577 CD1 LEU A 39 -3.347 10.382 9.942 1.00 1.32 C ATOM 578 CD2 LEU A 39 -2.718 11.382 7.762 1.00 1.10 C ATOM 0 H LEU A 39 -3.784 7.659 7.751 1.00 0.69 H new ATOM 0 HA LEU A 39 -1.053 7.146 8.488 1.00 0.70 H new ATOM 0 HB2 LEU A 39 -0.968 9.569 8.811 1.00 0.98 H new ATOM 0 HB3 LEU A 39 -1.566 9.107 7.230 1.00 0.98 H new ATOM 0 HG LEU A 39 -3.896 9.547 8.065 1.00 0.70 H new ATOM 0 HD11 LEU A 39 -4.211 11.045 9.990 1.00 1.32 H new ATOM 0 HD12 LEU A 39 -3.568 9.458 10.476 1.00 1.32 H new ATOM 0 HD13 LEU A 39 -2.489 10.871 10.403 1.00 1.32 H new ATOM 0 HD21 LEU A 39 -3.560 12.064 7.877 1.00 1.10 H new ATOM 0 HD22 LEU A 39 -1.825 11.831 8.198 1.00 1.10 H new ATOM 0 HD23 LEU A 39 -2.548 11.191 6.702 1.00 1.10 H new ATOM 590 N ALA A 40 -3.163 7.070 10.835 1.00 0.71 N ATOM 591 CA ALA A 40 -3.298 6.810 12.261 1.00 0.82 C ATOM 592 C ALA A 40 -2.372 5.658 12.647 1.00 0.83 C ATOM 593 O ALA A 40 -1.533 5.791 13.532 1.00 1.15 O ATOM 594 CB ALA A 40 -4.759 6.497 12.594 1.00 1.01 C ATOM 0 H ALA A 40 -3.998 6.853 10.292 1.00 0.71 H new ATOM 0 HA ALA A 40 -3.010 7.690 12.836 1.00 0.82 H new ATOM 0 HB1 ALA A 40 -4.855 6.303 13.662 1.00 1.01 H new ATOM 0 HB2 ALA A 40 -5.384 7.347 12.322 1.00 1.01 H new ATOM 0 HB3 ALA A 40 -5.079 5.618 12.035 1.00 1.01 H new ATOM 600 N THR A 41 -2.521 4.525 11.959 1.00 0.68 N ATOM 601 CA THR A 41 -1.657 3.368 12.118 1.00 0.73 C ATOM 602 C THR A 41 -0.346 3.558 11.349 1.00 0.73 C ATOM 603 O THR A 41 0.651 2.932 11.693 1.00 1.13 O ATOM 604 CB THR A 41 -2.386 2.116 11.607 1.00 1.01 C ATOM 605 OG1 THR A 41 -3.648 2.452 11.050 1.00 2.09 O ATOM 606 CG2 THR A 41 -2.583 1.061 12.695 1.00 1.34 C ATOM 0 H THR A 41 -3.258 4.389 11.267 1.00 0.68 H new ATOM 0 HA THR A 41 -1.418 3.250 13.175 1.00 0.73 H new ATOM 0 HB THR A 41 -1.744 1.689 10.836 1.00 1.01 H new ATOM 0 HG1 THR A 41 -4.158 1.633 10.877 1.00 2.09 H new ATOM 0 HG21 THR A 41 -3.103 0.199 12.276 1.00 1.34 H new ATOM 0 HG22 THR A 41 -1.612 0.748 13.078 1.00 1.34 H new ATOM 0 HG23 THR A 41 -3.175 1.482 13.508 1.00 1.34 H new ATOM 614 N ASN A 42 -0.374 4.355 10.272 1.00 0.62 N ATOM 615 CA ASN A 42 0.698 4.485 9.289 1.00 0.68 C ATOM 616 C ASN A 42 0.746 3.206 8.478 1.00 0.75 C ATOM 617 O ASN A 42 1.769 2.534 8.467 1.00 0.94 O ATOM 618 CB ASN A 42 2.071 4.815 9.910 1.00 0.78 C ATOM 619 CG ASN A 42 1.975 6.010 10.835 1.00 0.69 C ATOM 620 OD1 ASN A 42 1.474 7.116 10.306 1.00 1.49 O flip ATOM 621 ND2 ASN A 42 2.298 5.936 12.016 1.00 1.14 N flip ATOM 0 H ASN A 42 -1.177 4.947 10.058 1.00 0.62 H new ATOM 0 HA ASN A 42 0.475 5.338 8.648 1.00 0.68 H new ATOM 0 HB2 ASN A 42 2.441 3.952 10.463 1.00 0.78 H new ATOM 0 HB3 ASN A 42 2.792 5.020 9.119 1.00 0.78 H new ATOM 0 HD21 ASN A 42 2.681 5.066 12.387 1.00 1.14 H new ATOM 0 HD22 ASN A 42 2.184 6.744 12.628 1.00 1.14 H new ATOM 628 N LYS A 43 -0.359 2.838 7.826 1.00 0.72 N ATOM 629 CA LYS A 43 -0.487 1.527 7.210 1.00 0.73 C ATOM 630 C LYS A 43 -1.231 1.576 5.898 1.00 0.64 C ATOM 631 O LYS A 43 -1.860 2.586 5.580 1.00 0.70 O ATOM 632 CB LYS A 43 -1.143 0.542 8.187 1.00 0.78 C ATOM 633 CG LYS A 43 -2.602 0.887 8.538 1.00 1.27 C ATOM 634 CD LYS A 43 -3.637 0.453 7.494 1.00 1.22 C ATOM 635 CE LYS A 43 -5.053 0.579 8.066 1.00 1.47 C ATOM 636 NZ LYS A 43 -5.997 -0.235 7.283 1.00 2.30 N ATOM 0 H LYS A 43 -1.178 3.436 7.714 1.00 0.72 H new ATOM 0 HA LYS A 43 0.518 1.174 6.980 1.00 0.73 H new ATOM 0 HB2 LYS A 43 -1.111 -0.458 7.755 1.00 0.78 H new ATOM 0 HB3 LYS A 43 -0.556 0.512 9.105 1.00 0.78 H new ATOM 0 HG2 LYS A 43 -2.851 0.420 9.491 1.00 1.27 H new ATOM 0 HG3 LYS A 43 -2.681 1.965 8.680 1.00 1.27 H new ATOM 0 HD2 LYS A 43 -3.542 1.069 6.600 1.00 1.22 H new ATOM 0 HD3 LYS A 43 -3.449 -0.577 7.192 1.00 1.22 H new ATOM 0 HE2 LYS A 43 -5.062 0.256 9.107 1.00 1.47 H new ATOM 0 HE3 LYS A 43 -5.366 1.623 8.053 1.00 1.47 H new ATOM 0 HZ1 LYS A 43 -6.969 0.083 7.472 1.00 2.30 H new ATOM 0 HZ2 LYS A 43 -5.789 -0.129 6.270 1.00 2.30 H new ATOM 0 HZ3 LYS A 43 -5.901 -1.235 7.554 1.00 2.30 H new ATOM 650 N ALA A 44 -1.196 0.436 5.205 1.00 0.62 N ATOM 651 CA ALA A 44 -1.906 0.150 3.974 1.00 0.58 C ATOM 652 C ALA A 44 -2.417 -1.282 4.009 1.00 0.65 C ATOM 653 O ALA A 44 -1.684 -2.215 3.699 1.00 0.87 O ATOM 654 CB ALA A 44 -0.978 0.395 2.787 1.00 0.61 C ATOM 0 H ALA A 44 -0.633 -0.356 5.515 1.00 0.62 H new ATOM 0 HA ALA A 44 -2.767 0.810 3.867 1.00 0.58 H new ATOM 0 HB1 ALA A 44 -1.509 0.181 1.860 1.00 0.61 H new ATOM 0 HB2 ALA A 44 -0.654 1.436 2.787 1.00 0.61 H new ATOM 0 HB3 ALA A 44 -0.107 -0.256 2.865 1.00 0.61 H new ATOM 660 N HIS A 45 -3.702 -1.460 4.322 1.00 0.66 N ATOM 661 CA HIS A 45 -4.349 -2.749 4.159 1.00 0.75 C ATOM 662 C HIS A 45 -4.625 -2.872 2.681 1.00 0.65 C ATOM 663 O HIS A 45 -5.724 -2.576 2.215 1.00 0.81 O ATOM 664 CB HIS A 45 -5.609 -2.843 5.021 1.00 0.91 C ATOM 665 CG HIS A 45 -6.165 -4.238 5.145 1.00 0.95 C ATOM 666 ND1 HIS A 45 -6.348 -4.968 6.298 1.00 1.22 N ATOM 667 CD2 HIS A 45 -6.518 -5.038 4.101 1.00 0.81 C ATOM 668 CE1 HIS A 45 -6.841 -6.166 5.944 1.00 1.22 C ATOM 669 NE2 HIS A 45 -6.977 -6.259 4.607 1.00 1.00 N ATOM 0 H HIS A 45 -4.308 -0.726 4.688 1.00 0.66 H new ATOM 0 HA HIS A 45 -3.726 -3.577 4.497 1.00 0.75 H new ATOM 0 HB2 HIS A 45 -5.384 -2.463 6.017 1.00 0.91 H new ATOM 0 HB3 HIS A 45 -6.376 -2.194 4.598 1.00 0.91 H new ATOM 0 HD1 HIS A 45 -6.146 -4.656 7.248 1.00 1.22 H new ATOM 0 HD2 HIS A 45 -6.454 -4.774 3.056 1.00 0.81 H new ATOM 0 HE1 HIS A 45 -7.095 -6.952 6.640 1.00 1.22 H new ATOM 677 N ILE A 46 -3.591 -3.292 1.961 1.00 0.64 N ATOM 678 CA ILE A 46 -3.736 -3.741 0.602 1.00 0.52 C ATOM 679 C ILE A 46 -4.120 -5.210 0.623 1.00 0.59 C ATOM 680 O ILE A 46 -3.709 -5.976 1.500 1.00 1.03 O ATOM 681 CB ILE A 46 -2.483 -3.458 -0.234 1.00 0.59 C ATOM 682 CG1 ILE A 46 -1.389 -4.493 0.039 1.00 2.35 C ATOM 683 CG2 ILE A 46 -1.984 -2.036 0.041 1.00 2.63 C ATOM 684 CD1 ILE A 46 -0.088 -4.093 -0.637 1.00 3.08 C ATOM 0 H ILE A 46 -2.634 -3.327 2.312 1.00 0.64 H new ATOM 0 HA ILE A 46 -4.530 -3.180 0.109 1.00 0.52 H new ATOM 0 HB ILE A 46 -2.744 -3.537 -1.289 1.00 0.59 H new ATOM 0 HG12 ILE A 46 -1.232 -4.588 1.113 1.00 2.35 H new ATOM 0 HG13 ILE A 46 -1.708 -5.470 -0.324 1.00 2.35 H new ATOM 0 HG21 ILE A 46 -1.093 -1.841 -0.556 1.00 2.63 H new ATOM 0 HG22 ILE A 46 -2.762 -1.320 -0.223 1.00 2.63 H new ATOM 0 HG23 ILE A 46 -1.741 -1.934 1.099 1.00 2.63 H new ATOM 0 HD11 ILE A 46 0.675 -4.843 -0.430 1.00 3.08 H new ATOM 0 HD12 ILE A 46 -0.244 -4.022 -1.713 1.00 3.08 H new ATOM 0 HD13 ILE A 46 0.239 -3.127 -0.254 1.00 3.08 H new ATOM 696 N LYS A 47 -4.905 -5.587 -0.373 1.00 0.43 N ATOM 697 CA LYS A 47 -5.021 -6.949 -0.820 1.00 0.59 C ATOM 698 C LYS A 47 -4.417 -6.918 -2.220 1.00 0.81 C ATOM 699 O LYS A 47 -4.998 -6.290 -3.110 1.00 0.78 O ATOM 700 CB LYS A 47 -6.489 -7.362 -0.756 1.00 0.73 C ATOM 701 CG LYS A 47 -7.040 -7.258 0.673 1.00 0.60 C ATOM 702 CD LYS A 47 -8.454 -7.851 0.715 1.00 1.20 C ATOM 703 CE LYS A 47 -9.200 -7.560 2.026 1.00 2.04 C ATOM 704 NZ LYS A 47 -8.472 -8.027 3.225 1.00 3.17 N ATOM 0 H LYS A 47 -5.488 -4.935 -0.898 1.00 0.43 H new ATOM 0 HA LYS A 47 -4.503 -7.694 -0.216 1.00 0.59 H new ATOM 0 HB2 LYS A 47 -7.076 -6.728 -1.421 1.00 0.73 H new ATOM 0 HB3 LYS A 47 -6.596 -8.386 -1.115 1.00 0.73 H new ATOM 0 HG2 LYS A 47 -6.389 -7.791 1.366 1.00 0.60 H new ATOM 0 HG3 LYS A 47 -7.060 -6.216 0.992 1.00 0.60 H new ATOM 0 HD2 LYS A 47 -9.032 -7.453 -0.119 1.00 1.20 H new ATOM 0 HD3 LYS A 47 -8.392 -8.930 0.573 1.00 1.20 H new ATOM 0 HE2 LYS A 47 -9.372 -6.487 2.108 1.00 2.04 H new ATOM 0 HE3 LYS A 47 -10.179 -8.038 1.994 1.00 2.04 H new ATOM 0 HZ1 LYS A 47 -9.144 -8.454 3.895 1.00 3.17 H new ATOM 0 HZ2 LYS A 47 -7.763 -8.735 2.947 1.00 3.17 H new ATOM 0 HZ3 LYS A 47 -7.996 -7.221 3.678 1.00 3.17 H new ATOM 718 N TYR A 48 -3.191 -7.440 -2.346 1.00 1.37 N ATOM 719 CA TYR A 48 -2.425 -7.418 -3.580 1.00 1.62 C ATOM 720 C TYR A 48 -2.571 -8.758 -4.286 1.00 1.43 C ATOM 721 O TYR A 48 -2.421 -9.805 -3.659 1.00 1.47 O ATOM 722 CB TYR A 48 -0.952 -7.061 -3.341 1.00 1.78 C ATOM 723 CG TYR A 48 -0.042 -8.195 -2.907 1.00 1.52 C ATOM 724 CD1 TYR A 48 0.137 -8.483 -1.544 1.00 2.56 C ATOM 725 CD2 TYR A 48 0.579 -9.006 -3.877 1.00 2.39 C ATOM 726 CE1 TYR A 48 0.896 -9.601 -1.155 1.00 2.35 C ATOM 727 CE2 TYR A 48 1.366 -10.101 -3.487 1.00 2.55 C ATOM 728 CZ TYR A 48 1.503 -10.413 -2.126 1.00 1.45 C ATOM 729 OH TYR A 48 2.258 -11.480 -1.741 1.00 1.68 O ATOM 0 H TYR A 48 -2.703 -7.895 -1.575 1.00 1.37 H new ATOM 0 HA TYR A 48 -2.824 -6.632 -4.221 1.00 1.62 H new ATOM 0 HB2 TYR A 48 -0.551 -6.635 -4.260 1.00 1.78 H new ATOM 0 HB3 TYR A 48 -0.909 -6.280 -2.582 1.00 1.78 H new ATOM 0 HD1 TYR A 48 -0.308 -7.846 -0.795 1.00 2.56 H new ATOM 0 HD2 TYR A 48 0.449 -8.784 -4.926 1.00 2.39 H new ATOM 0 HE1 TYR A 48 1.012 -9.835 -0.107 1.00 2.35 H new ATOM 0 HE2 TYR A 48 1.865 -10.702 -4.233 1.00 2.55 H new ATOM 0 HH TYR A 48 2.605 -11.938 -2.535 1.00 1.68 H new ATOM 739 N ASP A 49 -2.793 -8.704 -5.597 1.00 1.41 N ATOM 740 CA ASP A 49 -2.959 -9.876 -6.434 1.00 1.25 C ATOM 741 C ASP A 49 -1.591 -10.534 -6.659 1.00 0.81 C ATOM 742 O ASP A 49 -0.706 -9.884 -7.224 1.00 0.97 O ATOM 743 CB ASP A 49 -3.509 -9.399 -7.772 1.00 1.92 C ATOM 744 CG ASP A 49 -3.635 -10.534 -8.758 1.00 2.23 C ATOM 745 OD1 ASP A 49 -2.574 -11.057 -9.158 1.00 3.22 O ATOM 746 OD2 ASP A 49 -4.791 -10.787 -9.165 1.00 2.78 O ATOM 0 H ASP A 49 -2.863 -7.826 -6.111 1.00 1.41 H new ATOM 0 HA ASP A 49 -3.630 -10.597 -5.968 1.00 1.25 H new ATOM 0 HB2 ASP A 49 -4.485 -8.938 -7.621 1.00 1.92 H new ATOM 0 HB3 ASP A 49 -2.853 -8.631 -8.182 1.00 1.92 H new ATOM 751 N PRO A 50 -1.397 -11.801 -6.265 1.00 0.71 N ATOM 752 CA PRO A 50 -0.106 -12.452 -6.372 1.00 0.94 C ATOM 753 C PRO A 50 0.177 -13.086 -7.743 1.00 1.27 C ATOM 754 O PRO A 50 1.246 -13.681 -7.876 1.00 1.87 O ATOM 755 CB PRO A 50 -0.094 -13.484 -5.242 1.00 1.19 C ATOM 756 CG PRO A 50 -1.562 -13.885 -5.112 1.00 1.28 C ATOM 757 CD PRO A 50 -2.320 -12.610 -5.484 1.00 1.02 C ATOM 0 HA PRO A 50 0.696 -11.720 -6.280 1.00 0.94 H new ATOM 0 HB2 PRO A 50 0.536 -14.339 -5.486 1.00 1.19 H new ATOM 0 HB3 PRO A 50 0.290 -13.060 -4.314 1.00 1.19 H new ATOM 0 HG2 PRO A 50 -1.813 -14.709 -5.780 1.00 1.28 H new ATOM 0 HG3 PRO A 50 -1.800 -14.211 -4.100 1.00 1.28 H new ATOM 0 HD2 PRO A 50 -3.216 -12.844 -6.060 1.00 1.02 H new ATOM 0 HD3 PRO A 50 -2.645 -12.076 -4.591 1.00 1.02 H new ATOM 765 N GLU A 51 -0.699 -12.979 -8.760 1.00 1.27 N ATOM 766 CA GLU A 51 -0.300 -13.343 -10.121 1.00 1.35 C ATOM 767 C GLU A 51 0.354 -12.131 -10.792 1.00 0.91 C ATOM 768 O GLU A 51 1.381 -12.278 -11.453 1.00 1.45 O ATOM 769 CB GLU A 51 -1.425 -13.990 -10.963 1.00 1.76 C ATOM 770 CG GLU A 51 -2.691 -13.150 -11.190 1.00 3.34 C ATOM 771 CD GLU A 51 -3.519 -13.578 -12.397 1.00 4.34 C ATOM 772 OE1 GLU A 51 -3.486 -14.782 -12.723 1.00 4.37 O ATOM 773 OE2 GLU A 51 -4.174 -12.676 -12.976 1.00 5.59 O ATOM 0 H GLU A 51 -1.661 -12.652 -8.665 1.00 1.27 H new ATOM 0 HA GLU A 51 0.437 -14.143 -10.053 1.00 1.35 H new ATOM 0 HB2 GLU A 51 -1.012 -14.252 -11.937 1.00 1.76 H new ATOM 0 HB3 GLU A 51 -1.718 -14.922 -10.480 1.00 1.76 H new ATOM 0 HG2 GLU A 51 -3.315 -13.206 -10.298 1.00 3.34 H new ATOM 0 HG3 GLU A 51 -2.403 -12.106 -11.313 1.00 3.34 H new ATOM 780 N ILE A 52 -0.219 -10.933 -10.623 1.00 0.63 N ATOM 781 CA ILE A 52 0.283 -9.741 -11.302 1.00 1.04 C ATOM 782 C ILE A 52 1.377 -9.038 -10.496 1.00 1.36 C ATOM 783 O ILE A 52 2.368 -8.600 -11.079 1.00 1.98 O ATOM 784 CB ILE A 52 -0.857 -8.761 -11.634 1.00 1.53 C ATOM 785 CG1 ILE A 52 -2.039 -9.416 -12.361 1.00 1.54 C ATOM 786 CG2 ILE A 52 -0.354 -7.577 -12.479 1.00 3.12 C ATOM 787 CD1 ILE A 52 -1.677 -10.221 -13.611 1.00 2.85 C ATOM 0 H ILE A 52 -1.027 -10.768 -10.023 1.00 0.63 H new ATOM 0 HA ILE A 52 0.728 -10.079 -12.238 1.00 1.04 H new ATOM 0 HB ILE A 52 -1.213 -8.408 -10.666 1.00 1.53 H new ATOM 0 HG12 ILE A 52 -2.554 -10.075 -11.662 1.00 1.54 H new ATOM 0 HG13 ILE A 52 -2.747 -8.637 -12.644 1.00 1.54 H new ATOM 0 HG21 ILE A 52 -1.185 -6.905 -12.695 1.00 3.12 H new ATOM 0 HG22 ILE A 52 0.415 -7.037 -11.927 1.00 3.12 H new ATOM 0 HG23 ILE A 52 0.064 -7.949 -13.414 1.00 3.12 H new ATOM 0 HD11 ILE A 52 -2.583 -10.641 -14.048 1.00 2.85 H new ATOM 0 HD12 ILE A 52 -1.193 -9.568 -14.337 1.00 2.85 H new ATOM 0 HD13 ILE A 52 -0.997 -11.028 -13.339 1.00 2.85 H new ATOM 799 N ILE A 53 1.177 -8.838 -9.190 1.00 1.06 N ATOM 800 CA ILE A 53 1.917 -7.893 -8.390 1.00 1.17 C ATOM 801 C ILE A 53 2.606 -8.665 -7.269 1.00 1.20 C ATOM 802 O ILE A 53 2.097 -9.649 -6.741 1.00 1.58 O ATOM 803 CB ILE A 53 0.926 -6.826 -7.874 1.00 1.18 C ATOM 804 CG1 ILE A 53 0.626 -5.737 -8.921 1.00 1.14 C ATOM 805 CG2 ILE A 53 1.353 -6.161 -6.571 1.00 1.61 C ATOM 806 CD1 ILE A 53 1.771 -4.768 -9.227 1.00 1.55 C ATOM 0 H ILE A 53 0.473 -9.350 -8.658 1.00 1.06 H new ATOM 0 HA ILE A 53 2.691 -7.375 -8.956 1.00 1.17 H new ATOM 0 HB ILE A 53 0.016 -7.393 -7.675 1.00 1.18 H new ATOM 0 HG12 ILE A 53 0.331 -6.225 -9.850 1.00 1.14 H new ATOM 0 HG13 ILE A 53 -0.232 -5.158 -8.579 1.00 1.14 H new ATOM 0 HG21 ILE A 53 0.605 -5.425 -6.276 1.00 1.61 H new ATOM 0 HG22 ILE A 53 1.447 -6.916 -5.791 1.00 1.61 H new ATOM 0 HG23 ILE A 53 2.313 -5.665 -6.713 1.00 1.61 H new ATOM 0 HD11 ILE A 53 1.446 -4.046 -9.977 1.00 1.55 H new ATOM 0 HD12 ILE A 53 2.056 -4.242 -8.316 1.00 1.55 H new ATOM 0 HD13 ILE A 53 2.627 -5.325 -9.607 1.00 1.55 H new ATOM 818 N GLY A 54 3.784 -8.182 -6.905 1.00 1.25 N ATOM 819 CA GLY A 54 4.491 -8.530 -5.685 1.00 1.33 C ATOM 820 C GLY A 54 4.548 -7.302 -4.775 1.00 1.14 C ATOM 821 O GLY A 54 4.410 -6.176 -5.253 1.00 1.13 O ATOM 0 H GLY A 54 4.294 -7.508 -7.477 1.00 1.25 H new ATOM 0 HA2 GLY A 54 3.985 -9.351 -5.178 1.00 1.33 H new ATOM 0 HA3 GLY A 54 5.499 -8.873 -5.919 1.00 1.33 H new ATOM 825 N PRO A 55 4.798 -7.481 -3.469 1.00 1.23 N ATOM 826 CA PRO A 55 4.891 -6.375 -2.523 1.00 1.22 C ATOM 827 C PRO A 55 5.892 -5.321 -3.000 1.00 1.05 C ATOM 828 O PRO A 55 5.650 -4.122 -2.868 1.00 1.07 O ATOM 829 CB PRO A 55 5.301 -7.008 -1.190 1.00 1.53 C ATOM 830 CG PRO A 55 5.929 -8.347 -1.580 1.00 1.62 C ATOM 831 CD PRO A 55 5.145 -8.739 -2.832 1.00 1.53 C ATOM 0 HA PRO A 55 3.945 -5.843 -2.424 1.00 1.22 H new ATOM 0 HB2 PRO A 55 6.010 -6.378 -0.653 1.00 1.53 H new ATOM 0 HB3 PRO A 55 4.441 -7.149 -0.536 1.00 1.53 H new ATOM 0 HG2 PRO A 55 6.995 -8.249 -1.785 1.00 1.62 H new ATOM 0 HG3 PRO A 55 5.823 -9.089 -0.788 1.00 1.62 H new ATOM 0 HD2 PRO A 55 5.745 -9.364 -3.494 1.00 1.53 H new ATOM 0 HD3 PRO A 55 4.253 -9.311 -2.576 1.00 1.53 H new ATOM 839 N ARG A 56 7.001 -5.781 -3.592 1.00 0.94 N ATOM 840 CA ARG A 56 8.005 -4.921 -4.197 1.00 0.85 C ATOM 841 C ARG A 56 7.369 -3.861 -5.107 1.00 0.76 C ATOM 842 O ARG A 56 7.798 -2.716 -5.084 1.00 0.79 O ATOM 843 CB ARG A 56 9.078 -5.762 -4.913 1.00 0.92 C ATOM 844 CG ARG A 56 8.578 -6.334 -6.243 1.00 2.29 C ATOM 845 CD ARG A 56 9.582 -7.279 -6.933 1.00 3.41 C ATOM 846 NE ARG A 56 9.458 -7.218 -8.404 1.00 5.18 N ATOM 847 CZ ARG A 56 8.277 -7.091 -9.029 1.00 6.79 C ATOM 848 NH1 ARG A 56 7.197 -7.676 -8.509 1.00 7.48 N ATOM 849 NH2 ARG A 56 8.172 -6.323 -10.113 1.00 8.13 N ATOM 0 H ARG A 56 7.222 -6.774 -3.661 1.00 0.94 H new ATOM 0 HA ARG A 56 8.509 -4.369 -3.404 1.00 0.85 H new ATOM 0 HB2 ARG A 56 9.959 -5.146 -5.094 1.00 0.92 H new ATOM 0 HB3 ARG A 56 9.389 -6.580 -4.263 1.00 0.92 H new ATOM 0 HG2 ARG A 56 7.647 -6.874 -6.068 1.00 2.29 H new ATOM 0 HG3 ARG A 56 8.347 -5.510 -6.918 1.00 2.29 H new ATOM 0 HD2 ARG A 56 10.597 -7.010 -6.641 1.00 3.41 H new ATOM 0 HD3 ARG A 56 9.413 -8.301 -6.594 1.00 3.41 H new ATOM 0 HE ARG A 56 10.306 -7.275 -8.968 1.00 5.18 H new ATOM 0 HH11 ARG A 56 7.274 -8.213 -7.645 1.00 7.48 H new ATOM 0 HH12 ARG A 56 6.294 -7.586 -8.975 1.00 7.48 H new ATOM 0 HH21 ARG A 56 8.990 -5.830 -10.470 1.00 8.13 H new ATOM 0 HH22 ARG A 56 7.273 -6.228 -10.586 1.00 8.13 H new ATOM 863 N ASP A 57 6.350 -4.212 -5.903 1.00 0.73 N ATOM 864 CA ASP A 57 5.747 -3.275 -6.843 1.00 0.69 C ATOM 865 C ASP A 57 5.048 -2.160 -6.072 1.00 0.68 C ATOM 866 O ASP A 57 5.270 -0.981 -6.331 1.00 0.71 O ATOM 867 CB ASP A 57 4.746 -3.978 -7.764 1.00 0.73 C ATOM 868 CG ASP A 57 5.359 -5.084 -8.602 1.00 1.21 C ATOM 869 OD1 ASP A 57 6.208 -4.775 -9.465 1.00 2.01 O ATOM 870 OD2 ASP A 57 5.016 -6.262 -8.357 1.00 2.14 O ATOM 0 H ASP A 57 5.930 -5.141 -5.910 1.00 0.73 H new ATOM 0 HA ASP A 57 6.538 -2.855 -7.464 1.00 0.69 H new ATOM 0 HB2 ASP A 57 3.941 -4.396 -7.159 1.00 0.73 H new ATOM 0 HB3 ASP A 57 4.295 -3.239 -8.427 1.00 0.73 H new ATOM 875 N ILE A 58 4.203 -2.535 -5.107 1.00 0.70 N ATOM 876 CA ILE A 58 3.536 -1.566 -4.247 1.00 0.74 C ATOM 877 C ILE A 58 4.574 -0.653 -3.598 1.00 0.74 C ATOM 878 O ILE A 58 4.414 0.566 -3.617 1.00 0.72 O ATOM 879 CB ILE A 58 2.639 -2.276 -3.216 1.00 0.84 C ATOM 880 CG1 ILE A 58 1.406 -2.879 -3.911 1.00 0.86 C ATOM 881 CG2 ILE A 58 2.192 -1.312 -2.107 1.00 1.00 C ATOM 882 CD1 ILE A 58 1.380 -4.401 -3.797 1.00 0.95 C ATOM 0 H ILE A 58 3.967 -3.507 -4.905 1.00 0.70 H new ATOM 0 HA ILE A 58 2.876 -0.938 -4.846 1.00 0.74 H new ATOM 0 HB ILE A 58 3.223 -3.074 -2.759 1.00 0.84 H new ATOM 0 HG12 ILE A 58 0.500 -2.466 -3.468 1.00 0.86 H new ATOM 0 HG13 ILE A 58 1.405 -2.593 -4.963 1.00 0.86 H new ATOM 0 HG21 ILE A 58 1.560 -1.844 -1.395 1.00 1.00 H new ATOM 0 HG22 ILE A 58 3.068 -0.919 -1.591 1.00 1.00 H new ATOM 0 HG23 ILE A 58 1.630 -0.488 -2.546 1.00 1.00 H new ATOM 0 HD11 ILE A 58 0.494 -4.788 -4.300 1.00 0.95 H new ATOM 0 HD12 ILE A 58 2.273 -4.816 -4.264 1.00 0.95 H new ATOM 0 HD13 ILE A 58 1.354 -4.687 -2.745 1.00 0.95 H new ATOM 894 N ILE A 59 5.645 -1.234 -3.052 1.00 0.78 N ATOM 895 CA ILE A 59 6.735 -0.467 -2.474 1.00 0.84 C ATOM 896 C ILE A 59 7.293 0.513 -3.512 1.00 0.78 C ATOM 897 O ILE A 59 7.342 1.708 -3.241 1.00 0.82 O ATOM 898 CB ILE A 59 7.775 -1.429 -1.883 1.00 0.91 C ATOM 899 CG1 ILE A 59 7.180 -2.104 -0.633 1.00 1.10 C ATOM 900 CG2 ILE A 59 9.068 -0.692 -1.527 1.00 1.01 C ATOM 901 CD1 ILE A 59 7.890 -3.418 -0.313 1.00 1.38 C ATOM 0 H ILE A 59 5.775 -2.244 -3.001 1.00 0.78 H new ATOM 0 HA ILE A 59 6.386 0.151 -1.647 1.00 0.84 H new ATOM 0 HB ILE A 59 8.022 -2.186 -2.628 1.00 0.91 H new ATOM 0 HG12 ILE A 59 7.261 -1.429 0.219 1.00 1.10 H new ATOM 0 HG13 ILE A 59 6.118 -2.292 -0.791 1.00 1.10 H new ATOM 0 HG21 ILE A 59 9.786 -1.398 -1.111 1.00 1.01 H new ATOM 0 HG22 ILE A 59 9.486 -0.236 -2.425 1.00 1.01 H new ATOM 0 HG23 ILE A 59 8.854 0.084 -0.792 1.00 1.01 H new ATOM 0 HD11 ILE A 59 7.444 -3.866 0.575 1.00 1.38 H new ATOM 0 HD12 ILE A 59 7.787 -4.102 -1.155 1.00 1.38 H new ATOM 0 HD13 ILE A 59 8.947 -3.225 -0.130 1.00 1.38 H new ATOM 913 N HIS A 60 7.645 0.042 -4.713 1.00 0.72 N ATOM 914 CA HIS A 60 8.127 0.907 -5.784 1.00 0.73 C ATOM 915 C HIS A 60 7.150 2.059 -6.029 1.00 0.67 C ATOM 916 O HIS A 60 7.576 3.198 -6.208 1.00 0.70 O ATOM 917 CB HIS A 60 8.349 0.132 -7.092 1.00 0.79 C ATOM 918 CG HIS A 60 9.262 -1.067 -7.017 1.00 1.30 C ATOM 919 ND1 HIS A 60 9.163 -2.183 -7.816 1.00 2.45 N ATOM 920 CD2 HIS A 60 10.317 -1.260 -6.163 1.00 2.17 C ATOM 921 CE1 HIS A 60 10.138 -3.031 -7.449 1.00 3.40 C ATOM 922 NE2 HIS A 60 10.869 -2.517 -6.448 1.00 3.30 N ATOM 0 H HIS A 60 7.603 -0.946 -4.965 1.00 0.72 H new ATOM 0 HA HIS A 60 9.088 1.308 -5.461 1.00 0.73 H new ATOM 0 HB2 HIS A 60 7.379 -0.201 -7.460 1.00 0.79 H new ATOM 0 HB3 HIS A 60 8.752 0.822 -7.833 1.00 0.79 H new ATOM 0 HD2 HIS A 60 10.661 -0.569 -5.408 1.00 2.17 H new ATOM 0 HE1 HIS A 60 10.310 -3.997 -7.899 1.00 3.40 H new ATOM 0 HE2 HIS A 60 11.667 -2.954 -5.987 1.00 3.30 H new ATOM 930 N THR A 61 5.841 1.787 -6.040 1.00 0.62 N ATOM 931 CA THR A 61 4.856 2.839 -6.258 1.00 0.62 C ATOM 932 C THR A 61 4.930 3.852 -5.106 1.00 0.65 C ATOM 933 O THR A 61 5.129 5.043 -5.334 1.00 0.74 O ATOM 934 CB THR A 61 3.446 2.253 -6.471 1.00 0.64 C ATOM 935 OG1 THR A 61 3.472 1.291 -7.509 1.00 0.75 O ATOM 936 CG2 THR A 61 2.462 3.352 -6.886 1.00 0.82 C ATOM 0 H THR A 61 5.447 0.856 -5.902 1.00 0.62 H new ATOM 0 HA THR A 61 5.087 3.374 -7.179 1.00 0.62 H new ATOM 0 HB THR A 61 3.130 1.800 -5.531 1.00 0.64 H new ATOM 0 HG1 THR A 61 2.556 1.093 -7.794 1.00 0.75 H new ATOM 0 HG21 THR A 61 1.473 2.918 -7.032 1.00 0.82 H new ATOM 0 HG22 THR A 61 2.414 4.111 -6.105 1.00 0.82 H new ATOM 0 HG23 THR A 61 2.798 3.809 -7.817 1.00 0.82 H new ATOM 944 N ILE A 62 4.802 3.374 -3.867 1.00 0.62 N ATOM 945 CA ILE A 62 4.890 4.163 -2.638 1.00 0.65 C ATOM 946 C ILE A 62 6.131 5.075 -2.654 1.00 0.70 C ATOM 947 O ILE A 62 6.024 6.281 -2.412 1.00 0.71 O ATOM 948 CB ILE A 62 4.838 3.173 -1.452 1.00 0.68 C ATOM 949 CG1 ILE A 62 3.393 2.666 -1.288 1.00 0.68 C ATOM 950 CG2 ILE A 62 5.338 3.728 -0.112 1.00 0.69 C ATOM 951 CD1 ILE A 62 3.275 1.569 -0.226 1.00 1.47 C ATOM 0 H ILE A 62 4.627 2.386 -3.686 1.00 0.62 H new ATOM 0 HA ILE A 62 4.053 4.854 -2.540 1.00 0.65 H new ATOM 0 HB ILE A 62 5.529 2.369 -1.706 1.00 0.68 H new ATOM 0 HG12 ILE A 62 2.747 3.501 -1.017 1.00 0.68 H new ATOM 0 HG13 ILE A 62 3.035 2.283 -2.243 1.00 0.68 H new ATOM 0 HG21 ILE A 62 5.260 2.956 0.653 1.00 0.69 H new ATOM 0 HG22 ILE A 62 6.379 4.036 -0.212 1.00 0.69 H new ATOM 0 HG23 ILE A 62 4.731 4.587 0.175 1.00 0.69 H new ATOM 0 HD11 ILE A 62 2.237 1.247 -0.150 1.00 1.47 H new ATOM 0 HD12 ILE A 62 3.899 0.721 -0.508 1.00 1.47 H new ATOM 0 HD13 ILE A 62 3.606 1.958 0.737 1.00 1.47 H new ATOM 963 N GLU A 63 7.296 4.507 -2.970 1.00 0.76 N ATOM 964 CA GLU A 63 8.541 5.239 -3.147 1.00 0.90 C ATOM 965 C GLU A 63 8.399 6.275 -4.265 1.00 0.84 C ATOM 966 O GLU A 63 8.739 7.441 -4.084 1.00 0.97 O ATOM 967 CB GLU A 63 9.668 4.241 -3.448 1.00 1.01 C ATOM 968 CG GLU A 63 9.970 3.351 -2.230 1.00 1.03 C ATOM 969 CD GLU A 63 10.925 2.207 -2.554 1.00 1.06 C ATOM 970 OE1 GLU A 63 11.046 1.869 -3.752 1.00 2.05 O ATOM 971 OE2 GLU A 63 11.510 1.677 -1.586 1.00 1.88 O ATOM 0 H GLU A 63 7.397 3.502 -3.112 1.00 0.76 H new ATOM 0 HA GLU A 63 8.784 5.780 -2.233 1.00 0.90 H new ATOM 0 HB2 GLU A 63 9.386 3.617 -4.296 1.00 1.01 H new ATOM 0 HB3 GLU A 63 10.569 4.783 -3.737 1.00 1.01 H new ATOM 0 HG2 GLU A 63 10.400 3.963 -1.437 1.00 1.03 H new ATOM 0 HG3 GLU A 63 9.036 2.941 -1.846 1.00 1.03 H new ATOM 978 N SER A 64 7.890 5.847 -5.424 1.00 0.73 N ATOM 979 CA SER A 64 7.760 6.682 -6.609 1.00 0.76 C ATOM 980 C SER A 64 6.823 7.870 -6.389 1.00 0.75 C ATOM 981 O SER A 64 6.922 8.836 -7.144 1.00 1.03 O ATOM 982 CB SER A 64 7.309 5.856 -7.818 1.00 0.74 C ATOM 983 OG SER A 64 7.365 6.647 -8.993 1.00 1.44 O ATOM 0 H SER A 64 7.553 4.894 -5.561 1.00 0.73 H new ATOM 0 HA SER A 64 8.750 7.089 -6.814 1.00 0.76 H new ATOM 0 HB2 SER A 64 7.948 4.980 -7.929 1.00 0.74 H new ATOM 0 HB3 SER A 64 6.293 5.493 -7.662 1.00 0.74 H new ATOM 0 HG SER A 64 7.319 7.596 -8.751 1.00 1.44 H new ATOM 989 N LEU A 65 5.901 7.807 -5.420 1.00 0.59 N ATOM 990 CA LEU A 65 5.291 9.015 -4.893 1.00 0.63 C ATOM 991 C LEU A 65 6.337 9.747 -4.038 1.00 0.77 C ATOM 992 O LEU A 65 7.191 10.442 -4.582 1.00 1.27 O ATOM 993 CB LEU A 65 4.009 8.683 -4.117 1.00 0.74 C ATOM 994 CG LEU A 65 2.775 8.313 -4.955 1.00 0.83 C ATOM 995 CD1 LEU A 65 2.458 9.346 -6.041 1.00 2.54 C ATOM 996 CD2 LEU A 65 2.830 6.912 -5.561 1.00 1.65 C ATOM 0 H LEU A 65 5.570 6.941 -4.995 1.00 0.59 H new ATOM 0 HA LEU A 65 4.984 9.677 -5.703 1.00 0.63 H new ATOM 0 HB2 LEU A 65 4.224 7.854 -3.442 1.00 0.74 H new ATOM 0 HB3 LEU A 65 3.754 9.542 -3.496 1.00 0.74 H new ATOM 0 HG LEU A 65 1.959 8.316 -4.232 1.00 0.83 H new ATOM 0 HD11 LEU A 65 1.577 9.029 -6.599 1.00 2.54 H new ATOM 0 HD12 LEU A 65 2.265 10.314 -5.578 1.00 2.54 H new ATOM 0 HD13 LEU A 65 3.306 9.431 -6.720 1.00 2.54 H new ATOM 0 HD21 LEU A 65 1.923 6.729 -6.137 1.00 1.65 H new ATOM 0 HD22 LEU A 65 3.698 6.833 -6.216 1.00 1.65 H new ATOM 0 HD23 LEU A 65 2.909 6.173 -4.763 1.00 1.65 H new ATOM 1008 N GLY A 66 6.254 9.653 -2.707 1.00 0.68 N ATOM 1009 CA GLY A 66 7.277 10.207 -1.831 1.00 0.79 C ATOM 1010 C GLY A 66 7.236 9.561 -0.450 1.00 0.57 C ATOM 1011 O GLY A 66 7.363 10.267 0.549 1.00 0.75 O ATOM 0 H GLY A 66 5.485 9.196 -2.217 1.00 0.68 H new ATOM 0 HA2 GLY A 66 8.260 10.056 -2.276 1.00 0.79 H new ATOM 0 HA3 GLY A 66 7.133 11.283 -1.735 1.00 0.79 H new ATOM 1015 N PHE A 67 7.000 8.248 -0.380 1.00 0.51 N ATOM 1016 CA PHE A 67 6.669 7.573 0.869 1.00 0.48 C ATOM 1017 C PHE A 67 7.585 6.367 1.082 1.00 0.58 C ATOM 1018 O PHE A 67 8.334 5.995 0.183 1.00 0.81 O ATOM 1019 CB PHE A 67 5.192 7.169 0.802 1.00 0.54 C ATOM 1020 CG PHE A 67 4.242 8.317 0.514 1.00 0.51 C ATOM 1021 CD1 PHE A 67 4.247 9.449 1.347 1.00 1.59 C ATOM 1022 CD2 PHE A 67 3.415 8.295 -0.626 1.00 1.59 C ATOM 1023 CE1 PHE A 67 3.401 10.534 1.071 1.00 1.66 C ATOM 1024 CE2 PHE A 67 2.575 9.388 -0.908 1.00 1.54 C ATOM 1025 CZ PHE A 67 2.547 10.493 -0.041 1.00 0.60 C ATOM 0 H PHE A 67 7.034 7.627 -1.189 1.00 0.51 H new ATOM 0 HA PHE A 67 6.823 8.233 1.722 1.00 0.48 H new ATOM 0 HB2 PHE A 67 5.070 6.410 0.030 1.00 0.54 H new ATOM 0 HB3 PHE A 67 4.910 6.709 1.749 1.00 0.54 H new ATOM 0 HD1 PHE A 67 4.905 9.484 2.203 1.00 1.59 H new ATOM 0 HD2 PHE A 67 3.426 7.439 -1.284 1.00 1.59 H new ATOM 0 HE1 PHE A 67 3.407 11.401 1.715 1.00 1.66 H new ATOM 0 HE2 PHE A 67 1.952 9.377 -1.790 1.00 1.54 H new ATOM 0 HZ PHE A 67 1.868 11.311 -0.231 1.00 0.60 H new ATOM 1035 N GLU A 68 7.521 5.754 2.265 1.00 0.59 N ATOM 1036 CA GLU A 68 8.290 4.564 2.624 1.00 0.66 C ATOM 1037 C GLU A 68 7.337 3.535 3.237 1.00 0.62 C ATOM 1038 O GLU A 68 6.203 3.882 3.568 1.00 0.81 O ATOM 1039 CB GLU A 68 9.421 4.945 3.594 1.00 0.82 C ATOM 1040 CG GLU A 68 8.955 5.963 4.644 1.00 2.11 C ATOM 1041 CD GLU A 68 9.669 5.797 5.973 1.00 2.28 C ATOM 1042 OE1 GLU A 68 9.483 4.725 6.594 1.00 3.11 O ATOM 1043 OE2 GLU A 68 10.288 6.775 6.452 1.00 2.65 O ATOM 0 H GLU A 68 6.917 6.081 3.019 1.00 0.59 H new ATOM 0 HA GLU A 68 8.755 4.126 1.741 1.00 0.66 H new ATOM 0 HB2 GLU A 68 9.787 4.049 4.095 1.00 0.82 H new ATOM 0 HB3 GLU A 68 10.257 5.360 3.032 1.00 0.82 H new ATOM 0 HG2 GLU A 68 9.125 6.972 4.268 1.00 2.11 H new ATOM 0 HG3 GLU A 68 7.881 5.857 4.797 1.00 2.11 H new ATOM 1050 N ALA A 69 7.763 2.274 3.380 1.00 0.71 N ATOM 1051 CA ALA A 69 6.910 1.215 3.904 1.00 0.81 C ATOM 1052 C ALA A 69 7.722 0.081 4.524 1.00 0.78 C ATOM 1053 O ALA A 69 8.920 -0.036 4.276 1.00 0.92 O ATOM 1054 CB ALA A 69 6.008 0.689 2.784 1.00 1.12 C ATOM 0 H ALA A 69 8.704 1.966 3.136 1.00 0.71 H new ATOM 0 HA ALA A 69 6.295 1.634 4.701 1.00 0.81 H new ATOM 0 HB1 ALA A 69 5.369 -0.103 3.173 1.00 1.12 H new ATOM 0 HB2 ALA A 69 5.388 1.501 2.404 1.00 1.12 H new ATOM 0 HB3 ALA A 69 6.624 0.294 1.976 1.00 1.12 H new ATOM 1060 N SER A 70 7.074 -0.745 5.354 1.00 0.77 N ATOM 1061 CA SER A 70 7.643 -1.946 5.955 1.00 0.87 C ATOM 1062 C SER A 70 6.520 -2.915 6.341 1.00 0.87 C ATOM 1063 O SER A 70 5.553 -2.518 6.985 1.00 0.93 O ATOM 1064 CB SER A 70 8.476 -1.571 7.186 1.00 0.98 C ATOM 1065 OG SER A 70 9.676 -0.930 6.802 1.00 1.61 O ATOM 0 H SER A 70 6.106 -0.585 5.632 1.00 0.77 H new ATOM 0 HA SER A 70 8.295 -2.436 5.232 1.00 0.87 H new ATOM 0 HB2 SER A 70 7.898 -0.913 7.835 1.00 0.98 H new ATOM 0 HB3 SER A 70 8.705 -2.467 7.763 1.00 0.98 H new ATOM 0 HG SER A 70 9.606 -0.635 5.870 1.00 1.61 H new ATOM 1071 N LEU A 71 6.644 -4.191 5.972 1.00 0.94 N ATOM 1072 CA LEU A 71 5.721 -5.241 6.390 1.00 0.97 C ATOM 1073 C LEU A 71 5.918 -5.483 7.888 1.00 1.02 C ATOM 1074 O LEU A 71 6.905 -6.095 8.281 1.00 1.55 O ATOM 1075 CB LEU A 71 6.024 -6.541 5.625 1.00 1.14 C ATOM 1076 CG LEU A 71 5.552 -6.591 4.161 1.00 2.02 C ATOM 1077 CD1 LEU A 71 6.210 -5.532 3.269 1.00 3.14 C ATOM 1078 CD2 LEU A 71 5.888 -7.978 3.599 1.00 2.61 C ATOM 0 H LEU A 71 7.396 -4.525 5.369 1.00 0.94 H new ATOM 0 HA LEU A 71 4.695 -4.937 6.181 1.00 0.97 H new ATOM 0 HB2 LEU A 71 7.101 -6.707 5.644 1.00 1.14 H new ATOM 0 HB3 LEU A 71 5.564 -7.370 6.162 1.00 1.14 H new ATOM 0 HG LEU A 71 4.481 -6.388 4.158 1.00 2.02 H new ATOM 0 HD11 LEU A 71 5.830 -5.626 2.252 1.00 3.14 H new ATOM 0 HD12 LEU A 71 5.978 -4.538 3.652 1.00 3.14 H new ATOM 0 HD13 LEU A 71 7.290 -5.677 3.268 1.00 3.14 H new ATOM 0 HD21 LEU A 71 5.563 -8.038 2.560 1.00 2.61 H new ATOM 0 HD22 LEU A 71 6.964 -8.141 3.652 1.00 2.61 H new ATOM 0 HD23 LEU A 71 5.376 -8.742 4.185 1.00 2.61 H new