USER MOD reduce.3.24.130724 H: found=0, std=0, add=294, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 292 hydrogens (9 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 NoAdj-H: A 35 SME H2 : A 35 SME N : A 34 LEU C :(H bumps) USER MOD NoAdj-H: A 35 SME H : A 35 SME N : A 34 LEU C :(H bumps) USER MOD Set 1.1: A 13 HIS : no HD1:sc= -0.317 X(o=-0.027,f=0.11) USER MOD Set 1.2: A 15 GLN : amide:sc= 0.29 X(o=-0.027,f=-0.18) USER MOD Set 1.3: A 16 LYS NZ :NH3+ -166:sc=-0.00052 (180deg=-0.0881) USER MOD Single : A 1 ASP N :NH3+ 163:sc= 0.423 (180deg=-0.527!) USER MOD Single : A 6 HIS : no HE2:sc= 0.263 K(o=0.26,f=-1.4) USER MOD Single : A 8 SER OG : rot 180:sc= 0.0574 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 HIS : no HE2:sc= -0.124 K(o=-0.12,f=-4.4!) USER MOD Single : A 26 SER OG : rot 78:sc= 0.206 USER MOD Single : A 27 ASN : amide:sc= -2.03 K(o=-2,f=-8.4!) USER MOD Single : A 28 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0689) USER MOD Single : A 35 SME CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -12.855 -1.426 10.733 1.00 0.00 N ATOM 2 CA ASP A 1 -12.060 -2.567 11.266 1.00 0.00 C ATOM 3 C ASP A 1 -12.577 -2.974 12.657 1.00 0.00 C ATOM 4 O ASP A 1 -13.266 -2.212 13.308 1.00 0.00 O ATOM 5 CB ASP A 1 -10.573 -2.154 11.361 1.00 0.00 C ATOM 6 CG ASP A 1 -9.724 -3.337 11.867 1.00 0.00 C ATOM 7 OD1 ASP A 1 -9.484 -4.220 11.059 1.00 0.00 O ATOM 8 OD2 ASP A 1 -9.367 -3.292 13.033 1.00 0.00 O ATOM 0 H1 ASP A 1 -12.337 -0.977 9.951 1.00 0.00 H new ATOM 0 H2 ASP A 1 -13.772 -1.774 10.386 1.00 0.00 H new ATOM 0 H3 ASP A 1 -13.012 -0.729 11.489 1.00 0.00 H new ATOM 0 HA ASP A 1 -12.162 -3.418 10.593 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -10.214 -1.831 10.384 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -10.466 -1.305 12.036 1.00 0.00 H new ATOM 15 N ALA A 2 -12.214 -4.174 13.049 1.00 0.00 N ATOM 16 CA ALA A 2 -12.614 -4.756 14.373 1.00 0.00 C ATOM 17 C ALA A 2 -14.118 -4.584 14.654 1.00 0.00 C ATOM 18 O ALA A 2 -14.524 -3.704 15.388 1.00 0.00 O ATOM 19 CB ALA A 2 -11.770 -4.069 15.472 1.00 0.00 C ATOM 0 H ALA A 2 -11.636 -4.796 12.484 1.00 0.00 H new ATOM 0 HA ALA A 2 -12.427 -5.830 14.361 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -12.042 -4.475 16.446 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -10.712 -4.251 15.285 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -11.961 -2.996 15.460 1.00 0.00 H new ATOM 25 N GLU A 3 -14.893 -5.450 14.044 1.00 0.00 N ATOM 26 CA GLU A 3 -16.384 -5.436 14.195 1.00 0.00 C ATOM 27 C GLU A 3 -16.952 -4.032 13.906 1.00 0.00 C ATOM 28 O GLU A 3 -17.972 -3.630 14.431 1.00 0.00 O ATOM 29 CB GLU A 3 -16.707 -5.897 15.640 1.00 0.00 C ATOM 30 CG GLU A 3 -18.204 -6.273 15.782 1.00 0.00 C ATOM 31 CD GLU A 3 -18.801 -5.547 17.001 1.00 0.00 C ATOM 32 OE1 GLU A 3 -18.736 -6.134 18.069 1.00 0.00 O ATOM 33 OE2 GLU A 3 -19.288 -4.445 16.799 1.00 0.00 O ATOM 0 H GLU A 3 -14.544 -6.186 13.431 1.00 0.00 H new ATOM 0 HA GLU A 3 -16.851 -6.110 13.477 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -16.087 -6.755 15.899 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -16.460 -5.102 16.343 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -18.747 -5.996 14.878 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -18.310 -7.351 15.900 1.00 0.00 H new ATOM 40 N PHE A 4 -16.248 -3.332 13.055 1.00 0.00 N ATOM 41 CA PHE A 4 -16.642 -1.952 12.655 1.00 0.00 C ATOM 42 C PHE A 4 -16.003 -1.590 11.309 1.00 0.00 C ATOM 43 O PHE A 4 -15.430 -2.425 10.635 1.00 0.00 O ATOM 44 CB PHE A 4 -16.181 -0.971 13.750 1.00 0.00 C ATOM 45 CG PHE A 4 -17.378 -0.197 14.327 1.00 0.00 C ATOM 46 CD1 PHE A 4 -17.795 0.990 13.751 1.00 0.00 C ATOM 47 CD2 PHE A 4 -18.054 -0.680 15.434 1.00 0.00 C ATOM 48 CE1 PHE A 4 -18.869 1.680 14.271 1.00 0.00 C ATOM 49 CE2 PHE A 4 -19.128 0.012 15.955 1.00 0.00 C ATOM 50 CZ PHE A 4 -19.537 1.192 15.373 1.00 0.00 C ATOM 0 H PHE A 4 -15.395 -3.670 12.610 1.00 0.00 H new ATOM 0 HA PHE A 4 -17.725 -1.893 12.543 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -15.678 -1.518 14.547 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -15.455 -0.271 13.336 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -17.275 1.379 12.888 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -17.739 -1.605 15.893 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -19.188 2.605 13.814 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -19.649 -0.372 16.820 1.00 0.00 H new ATOM 0 HZ PHE A 4 -20.379 1.733 15.779 1.00 0.00 H new ATOM 60 N ARG A 5 -16.134 -0.334 10.973 1.00 0.00 N ATOM 61 CA ARG A 5 -15.586 0.222 9.713 1.00 0.00 C ATOM 62 C ARG A 5 -15.296 1.713 9.934 1.00 0.00 C ATOM 63 O ARG A 5 -15.483 2.538 9.060 1.00 0.00 O ATOM 64 CB ARG A 5 -16.625 0.016 8.585 1.00 0.00 C ATOM 65 CG ARG A 5 -15.888 0.071 7.229 1.00 0.00 C ATOM 66 CD ARG A 5 -16.805 0.651 6.130 1.00 0.00 C ATOM 67 NE ARG A 5 -17.185 2.058 6.488 1.00 0.00 N ATOM 68 CZ ARG A 5 -16.351 3.061 6.360 1.00 0.00 C ATOM 69 NH1 ARG A 5 -15.140 2.872 5.910 1.00 0.00 N ATOM 70 NH2 ARG A 5 -16.771 4.250 6.697 1.00 0.00 N ATOM 0 H ARG A 5 -16.620 0.353 11.550 1.00 0.00 H new ATOM 0 HA ARG A 5 -14.662 -0.280 9.426 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -17.129 -0.943 8.704 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -17.393 0.788 8.631 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -14.991 0.684 7.322 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -15.562 -0.930 6.946 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -16.293 0.635 5.168 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -17.699 0.037 6.026 1.00 0.00 H new ATOM 0 HE ARG A 5 -18.124 2.240 6.843 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -14.832 1.934 5.653 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -14.502 3.662 5.816 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -17.721 4.375 7.047 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -16.149 5.054 6.611 1.00 0.00 H new ATOM 84 N HIS A 6 -14.839 2.004 11.126 1.00 0.00 N ATOM 85 CA HIS A 6 -14.506 3.401 11.510 1.00 0.00 C ATOM 86 C HIS A 6 -13.058 3.726 11.099 1.00 0.00 C ATOM 87 O HIS A 6 -12.254 4.182 11.891 1.00 0.00 O ATOM 88 CB HIS A 6 -14.705 3.531 13.024 1.00 0.00 C ATOM 89 CG HIS A 6 -14.931 5.004 13.386 1.00 0.00 C ATOM 90 ND1 HIS A 6 -14.052 5.945 13.264 1.00 0.00 N ATOM 91 CD2 HIS A 6 -16.049 5.647 13.891 1.00 0.00 C ATOM 92 CE1 HIS A 6 -14.561 7.071 13.653 1.00 0.00 C ATOM 93 NE2 HIS A 6 -15.801 6.932 14.050 1.00 0.00 N ATOM 0 H HIS A 6 -14.681 1.314 11.861 1.00 0.00 H new ATOM 0 HA HIS A 6 -15.154 4.113 10.999 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -15.559 2.932 13.342 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -13.832 3.146 13.551 1.00 0.00 H new ATOM 0 HD1 HIS A 6 -13.102 5.820 12.914 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -16.988 5.165 14.121 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -14.028 8.010 13.650 1.00 0.00 H new ATOM 101 N ASP A 7 -12.777 3.470 9.846 1.00 0.00 N ATOM 102 CA ASP A 7 -11.422 3.728 9.288 1.00 0.00 C ATOM 103 C ASP A 7 -11.197 5.242 9.158 1.00 0.00 C ATOM 104 O ASP A 7 -11.478 5.836 8.134 1.00 0.00 O ATOM 105 CB ASP A 7 -11.328 3.024 7.915 1.00 0.00 C ATOM 106 CG ASP A 7 -9.848 2.767 7.591 1.00 0.00 C ATOM 107 OD1 ASP A 7 -9.198 3.727 7.209 1.00 0.00 O ATOM 108 OD2 ASP A 7 -9.451 1.623 7.746 1.00 0.00 O ATOM 0 H ASP A 7 -13.445 3.086 9.177 1.00 0.00 H new ATOM 0 HA ASP A 7 -10.647 3.335 9.946 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -11.879 2.084 7.934 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -11.782 3.643 7.141 1.00 0.00 H new ATOM 113 N SER A 8 -10.693 5.812 10.226 1.00 0.00 N ATOM 114 CA SER A 8 -10.405 7.283 10.289 1.00 0.00 C ATOM 115 C SER A 8 -11.688 8.114 10.090 1.00 0.00 C ATOM 116 O SER A 8 -12.771 7.572 9.968 1.00 0.00 O ATOM 117 CB SER A 8 -9.365 7.640 9.192 1.00 0.00 C ATOM 118 OG SER A 8 -8.692 8.780 9.706 1.00 0.00 O ATOM 0 H SER A 8 -10.463 5.306 11.081 1.00 0.00 H new ATOM 0 HA SER A 8 -10.006 7.521 11.275 1.00 0.00 H new ATOM 0 HB2 SER A 8 -8.674 6.816 9.015 1.00 0.00 H new ATOM 0 HB3 SER A 8 -9.849 7.859 8.240 1.00 0.00 H new ATOM 0 HG SER A 8 -8.009 9.072 9.067 1.00 0.00 H new ATOM 124 N GLY A 9 -11.520 9.412 10.068 1.00 0.00 N ATOM 125 CA GLY A 9 -12.684 10.331 9.877 1.00 0.00 C ATOM 126 C GLY A 9 -13.163 10.259 8.421 1.00 0.00 C ATOM 127 O GLY A 9 -14.333 10.429 8.138 1.00 0.00 O ATOM 0 H GLY A 9 -10.619 9.878 10.175 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -13.494 10.053 10.551 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -12.398 11.353 10.126 1.00 0.00 H new ATOM 131 N TYR A 10 -12.222 10.005 7.546 1.00 0.00 N ATOM 132 CA TYR A 10 -12.488 9.895 6.094 1.00 0.00 C ATOM 133 C TYR A 10 -11.379 9.025 5.507 1.00 0.00 C ATOM 134 O TYR A 10 -10.212 9.338 5.653 1.00 0.00 O ATOM 135 CB TYR A 10 -12.456 11.290 5.489 1.00 0.00 C ATOM 136 CG TYR A 10 -12.728 11.197 3.977 1.00 0.00 C ATOM 137 CD1 TYR A 10 -14.020 11.235 3.490 1.00 0.00 C ATOM 138 CD2 TYR A 10 -11.680 11.069 3.083 1.00 0.00 C ATOM 139 CE1 TYR A 10 -14.259 11.145 2.133 1.00 0.00 C ATOM 140 CE2 TYR A 10 -11.921 10.978 1.729 1.00 0.00 C ATOM 141 CZ TYR A 10 -13.212 11.016 1.244 1.00 0.00 C ATOM 142 OH TYR A 10 -13.452 10.925 -0.110 1.00 0.00 O ATOM 0 H TYR A 10 -11.244 9.865 7.798 1.00 0.00 H new ATOM 0 HA TYR A 10 -13.462 9.452 5.885 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -13.204 11.923 5.966 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -11.486 11.754 5.667 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -14.849 11.336 4.175 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -10.664 11.040 3.449 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -15.274 11.176 1.765 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -11.093 10.876 1.043 1.00 0.00 H new ATOM 0 HH TYR A 10 -12.601 10.840 -0.588 1.00 0.00 H new ATOM 152 N GLU A 11 -11.778 7.960 4.863 1.00 0.00 N ATOM 153 CA GLU A 11 -10.786 7.039 4.252 1.00 0.00 C ATOM 154 C GLU A 11 -11.502 6.037 3.335 1.00 0.00 C ATOM 155 O GLU A 11 -11.843 4.936 3.727 1.00 0.00 O ATOM 156 CB GLU A 11 -10.022 6.324 5.411 1.00 0.00 C ATOM 157 CG GLU A 11 -8.520 6.224 5.074 1.00 0.00 C ATOM 158 CD GLU A 11 -8.237 4.975 4.217 1.00 0.00 C ATOM 159 OE1 GLU A 11 -8.673 4.978 3.076 1.00 0.00 O ATOM 160 OE2 GLU A 11 -7.599 4.083 4.750 1.00 0.00 O ATOM 0 H GLU A 11 -12.754 7.691 4.736 1.00 0.00 H new ATOM 0 HA GLU A 11 -10.071 7.583 3.635 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -10.158 6.876 6.341 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -10.434 5.327 5.568 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -8.202 7.118 4.538 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -7.938 6.179 5.994 1.00 0.00 H new ATOM 167 N VAL A 12 -11.710 6.470 2.116 1.00 0.00 N ATOM 168 CA VAL A 12 -12.391 5.614 1.103 1.00 0.00 C ATOM 169 C VAL A 12 -11.483 4.455 0.684 1.00 0.00 C ATOM 170 O VAL A 12 -10.272 4.560 0.716 1.00 0.00 O ATOM 171 CB VAL A 12 -12.768 6.496 -0.124 1.00 0.00 C ATOM 172 CG1 VAL A 12 -11.577 7.376 -0.588 1.00 0.00 C ATOM 173 CG2 VAL A 12 -13.276 5.641 -1.311 1.00 0.00 C ATOM 0 H VAL A 12 -11.433 7.392 1.778 1.00 0.00 H new ATOM 0 HA VAL A 12 -13.297 5.184 1.531 1.00 0.00 H new ATOM 0 HB VAL A 12 -13.576 7.150 0.205 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -11.881 7.976 -1.446 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -11.272 8.034 0.226 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -10.741 6.737 -0.870 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -13.529 6.293 -2.147 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -12.496 4.944 -1.617 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -14.161 5.084 -1.005 1.00 0.00 H new ATOM 183 N HIS A 13 -12.138 3.389 0.300 1.00 0.00 N ATOM 184 CA HIS A 13 -11.470 2.130 -0.151 1.00 0.00 C ATOM 185 C HIS A 13 -10.284 1.766 0.761 1.00 0.00 C ATOM 186 O HIS A 13 -9.250 1.285 0.332 1.00 0.00 O ATOM 187 CB HIS A 13 -11.060 2.382 -1.606 1.00 0.00 C ATOM 188 CG HIS A 13 -10.518 1.110 -2.279 1.00 0.00 C ATOM 189 ND1 HIS A 13 -9.735 1.101 -3.308 1.00 0.00 N ATOM 190 CD2 HIS A 13 -10.710 -0.231 -1.987 1.00 0.00 C ATOM 191 CE1 HIS A 13 -9.459 -0.120 -3.636 1.00 0.00 C ATOM 192 NE2 HIS A 13 -10.044 -0.982 -2.841 1.00 0.00 N ATOM 0 H HIS A 13 -13.157 3.340 0.280 1.00 0.00 H new ATOM 0 HA HIS A 13 -12.132 1.267 -0.089 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -11.919 2.751 -2.166 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -10.299 3.162 -1.639 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -11.318 -0.606 -1.177 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -8.823 -0.395 -4.465 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -9.995 -2.000 -2.875 1.00 0.00 H new ATOM 200 N HIS A 14 -10.508 2.027 2.022 1.00 0.00 N ATOM 201 CA HIS A 14 -9.486 1.751 3.071 1.00 0.00 C ATOM 202 C HIS A 14 -9.092 0.266 3.118 1.00 0.00 C ATOM 203 O HIS A 14 -9.884 -0.589 3.462 1.00 0.00 O ATOM 204 CB HIS A 14 -10.061 2.205 4.427 1.00 0.00 C ATOM 205 CG HIS A 14 -11.333 1.437 4.796 1.00 0.00 C ATOM 206 ND1 HIS A 14 -11.403 0.543 5.725 1.00 0.00 N ATOM 207 CD2 HIS A 14 -12.615 1.495 4.278 1.00 0.00 C ATOM 208 CE1 HIS A 14 -12.608 0.077 5.792 1.00 0.00 C ATOM 209 NE2 HIS A 14 -13.396 0.641 4.911 1.00 0.00 N ATOM 0 H HIS A 14 -11.376 2.429 2.375 1.00 0.00 H new ATOM 0 HA HIS A 14 -8.576 2.303 2.837 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -9.312 2.061 5.205 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -10.280 3.272 4.389 1.00 0.00 H new ATOM 0 HD1 HIS A 14 -10.626 0.249 6.317 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -12.930 2.144 3.474 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -12.925 -0.684 6.489 1.00 0.00 H new ATOM 217 N GLN A 15 -7.857 0.029 2.758 1.00 0.00 N ATOM 218 CA GLN A 15 -7.277 -1.342 2.732 1.00 0.00 C ATOM 219 C GLN A 15 -5.761 -1.189 2.597 1.00 0.00 C ATOM 220 O GLN A 15 -4.998 -1.648 3.423 1.00 0.00 O ATOM 221 CB GLN A 15 -7.841 -2.127 1.519 1.00 0.00 C ATOM 222 CG GLN A 15 -8.963 -3.089 1.966 1.00 0.00 C ATOM 223 CD GLN A 15 -10.135 -3.003 0.980 1.00 0.00 C ATOM 224 OE1 GLN A 15 -10.377 -3.906 0.202 1.00 0.00 O ATOM 225 NE2 GLN A 15 -10.885 -1.937 0.977 1.00 0.00 N ATOM 0 H GLN A 15 -7.205 0.759 2.471 1.00 0.00 H new ATOM 0 HA GLN A 15 -7.530 -1.890 3.640 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -8.228 -1.430 0.776 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -7.041 -2.691 1.040 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -8.585 -4.110 2.009 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -9.299 -2.831 2.970 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -10.690 -1.174 1.626 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -11.667 -1.865 0.326 1.00 0.00 H new ATOM 234 N LYS A 16 -5.379 -0.518 1.538 1.00 0.00 N ATOM 235 CA LYS A 16 -3.942 -0.264 1.226 1.00 0.00 C ATOM 236 C LYS A 16 -3.201 0.396 2.401 1.00 0.00 C ATOM 237 O LYS A 16 -1.991 0.318 2.496 1.00 0.00 O ATOM 238 CB LYS A 16 -3.874 0.642 -0.021 1.00 0.00 C ATOM 239 CG LYS A 16 -4.198 -0.167 -1.305 1.00 0.00 C ATOM 240 CD LYS A 16 -5.718 -0.469 -1.397 1.00 0.00 C ATOM 241 CE LYS A 16 -6.098 -0.795 -2.850 1.00 0.00 C ATOM 242 NZ LYS A 16 -6.165 0.458 -3.655 1.00 0.00 N ATOM 0 H LYS A 16 -6.028 -0.124 0.856 1.00 0.00 H new ATOM 0 HA LYS A 16 -3.449 -1.218 1.040 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -4.580 1.466 0.083 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -2.880 1.082 -0.103 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.880 0.394 -2.184 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -3.636 -1.101 -1.303 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -5.971 -1.308 -0.749 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -6.290 0.390 -1.046 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -5.364 -1.475 -3.282 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -7.061 -1.306 -2.877 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -6.645 0.266 -4.557 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -6.695 1.181 -3.128 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -5.202 0.802 -3.842 1.00 0.00 H new ATOM 256 N LEU A 17 -3.964 1.027 3.260 1.00 0.00 N ATOM 257 CA LEU A 17 -3.392 1.720 4.459 1.00 0.00 C ATOM 258 C LEU A 17 -2.394 0.841 5.234 1.00 0.00 C ATOM 259 O LEU A 17 -1.444 1.347 5.802 1.00 0.00 O ATOM 260 CB LEU A 17 -4.560 2.139 5.387 1.00 0.00 C ATOM 261 CG LEU A 17 -5.367 0.892 5.882 1.00 0.00 C ATOM 262 CD1 LEU A 17 -5.009 0.577 7.351 1.00 0.00 C ATOM 263 CD2 LEU A 17 -6.872 1.180 5.788 1.00 0.00 C ATOM 0 H LEU A 17 -4.979 1.093 3.180 1.00 0.00 H new ATOM 0 HA LEU A 17 -2.836 2.592 4.114 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -4.168 2.685 6.245 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -5.226 2.818 4.854 1.00 0.00 H new ATOM 0 HG LEU A 17 -5.112 0.038 5.254 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -5.576 -0.292 7.685 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -3.942 0.366 7.428 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -5.256 1.434 7.977 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -7.431 0.310 6.133 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -7.118 2.040 6.411 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -7.137 1.395 4.753 1.00 0.00 H new ATOM 275 N VAL A 18 -2.636 -0.448 5.228 1.00 0.00 N ATOM 276 CA VAL A 18 -1.744 -1.398 5.940 1.00 0.00 C ATOM 277 C VAL A 18 -0.337 -1.345 5.326 1.00 0.00 C ATOM 278 O VAL A 18 0.629 -1.058 6.002 1.00 0.00 O ATOM 279 CB VAL A 18 -2.387 -2.820 5.827 1.00 0.00 C ATOM 280 CG1 VAL A 18 -3.773 -2.779 6.489 1.00 0.00 C ATOM 281 CG2 VAL A 18 -2.568 -3.274 4.359 1.00 0.00 C ATOM 0 H VAL A 18 -3.427 -0.882 4.751 1.00 0.00 H new ATOM 0 HA VAL A 18 -1.638 -1.138 6.993 1.00 0.00 H new ATOM 0 HB VAL A 18 -1.718 -3.527 6.318 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -4.238 -3.762 6.420 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -3.667 -2.500 7.537 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -4.398 -2.046 5.979 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -3.018 -4.267 4.338 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -3.217 -2.570 3.838 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -1.597 -3.305 3.865 1.00 0.00 H new ATOM 291 N PHE A 19 -0.256 -1.609 4.049 1.00 0.00 N ATOM 292 CA PHE A 19 1.052 -1.592 3.332 1.00 0.00 C ATOM 293 C PHE A 19 1.699 -0.205 3.416 1.00 0.00 C ATOM 294 O PHE A 19 2.887 -0.072 3.642 1.00 0.00 O ATOM 295 CB PHE A 19 0.812 -1.979 1.860 1.00 0.00 C ATOM 296 CG PHE A 19 -0.048 -3.253 1.791 1.00 0.00 C ATOM 297 CD1 PHE A 19 0.416 -4.448 2.312 1.00 0.00 C ATOM 298 CD2 PHE A 19 -1.301 -3.218 1.206 1.00 0.00 C ATOM 299 CE1 PHE A 19 -0.360 -5.588 2.249 1.00 0.00 C ATOM 300 CE2 PHE A 19 -2.077 -4.356 1.143 1.00 0.00 C ATOM 301 CZ PHE A 19 -1.607 -5.542 1.665 1.00 0.00 C ATOM 0 H PHE A 19 -1.057 -1.840 3.462 1.00 0.00 H new ATOM 0 HA PHE A 19 1.731 -2.306 3.799 1.00 0.00 H new ATOM 0 HB2 PHE A 19 0.313 -1.163 1.336 1.00 0.00 H new ATOM 0 HB3 PHE A 19 1.765 -2.145 1.358 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.393 -4.489 2.771 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -1.675 -2.292 0.795 1.00 0.00 H new ATOM 0 HE1 PHE A 19 0.011 -6.516 2.658 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.054 -4.318 0.684 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.215 -6.433 1.616 1.00 0.00 H new ATOM 311 N PHE A 20 0.874 0.793 3.228 1.00 0.00 N ATOM 312 CA PHE A 20 1.337 2.213 3.275 1.00 0.00 C ATOM 313 C PHE A 20 2.159 2.575 4.527 1.00 0.00 C ATOM 314 O PHE A 20 2.780 3.621 4.545 1.00 0.00 O ATOM 315 CB PHE A 20 0.095 3.133 3.188 1.00 0.00 C ATOM 316 CG PHE A 20 -0.127 3.590 1.735 1.00 0.00 C ATOM 317 CD1 PHE A 20 0.836 4.341 1.079 1.00 0.00 C ATOM 318 CD2 PHE A 20 -1.290 3.260 1.061 1.00 0.00 C ATOM 319 CE1 PHE A 20 0.639 4.752 -0.222 1.00 0.00 C ATOM 320 CE2 PHE A 20 -1.486 3.670 -0.241 1.00 0.00 C ATOM 321 CZ PHE A 20 -0.522 4.417 -0.884 1.00 0.00 C ATOM 0 H PHE A 20 -0.122 0.681 3.040 1.00 0.00 H new ATOM 0 HA PHE A 20 2.011 2.354 2.430 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -0.786 2.602 3.549 1.00 0.00 H new ATOM 0 HB3 PHE A 20 0.230 4.001 3.833 1.00 0.00 H new ATOM 0 HD1 PHE A 20 1.749 4.606 1.592 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -2.050 2.677 1.559 1.00 0.00 H new ATOM 0 HE1 PHE A 20 1.396 5.337 -0.723 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -2.397 3.405 -0.758 1.00 0.00 H new ATOM 0 HZ PHE A 20 -0.676 4.739 -1.903 1.00 0.00 H new ATOM 331 N ALA A 21 2.145 1.724 5.526 1.00 0.00 N ATOM 332 CA ALA A 21 2.912 1.987 6.773 1.00 0.00 C ATOM 333 C ALA A 21 3.819 0.808 7.110 1.00 0.00 C ATOM 334 O ALA A 21 4.960 0.994 7.491 1.00 0.00 O ATOM 335 CB ALA A 21 1.920 2.239 7.918 1.00 0.00 C ATOM 0 H ALA A 21 1.625 0.847 5.524 1.00 0.00 H new ATOM 0 HA ALA A 21 3.544 2.863 6.630 1.00 0.00 H new ATOM 0 HB1 ALA A 21 2.469 2.433 8.839 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.298 3.101 7.677 1.00 0.00 H new ATOM 0 HB3 ALA A 21 1.287 1.361 8.051 1.00 0.00 H new ATOM 341 N GLU A 22 3.298 -0.377 6.965 1.00 0.00 N ATOM 342 CA GLU A 22 4.102 -1.584 7.260 1.00 0.00 C ATOM 343 C GLU A 22 5.063 -1.842 6.113 1.00 0.00 C ATOM 344 O GLU A 22 6.248 -1.996 6.320 1.00 0.00 O ATOM 345 CB GLU A 22 3.180 -2.762 7.427 1.00 0.00 C ATOM 346 CG GLU A 22 2.284 -2.551 8.630 1.00 0.00 C ATOM 347 CD GLU A 22 1.117 -3.554 8.587 1.00 0.00 C ATOM 348 OE1 GLU A 22 0.221 -3.300 7.801 1.00 0.00 O ATOM 349 OE2 GLU A 22 1.185 -4.514 9.336 1.00 0.00 O ATOM 0 H GLU A 22 2.344 -0.558 6.653 1.00 0.00 H new ATOM 0 HA GLU A 22 4.671 -1.435 8.178 1.00 0.00 H new ATOM 0 HB2 GLU A 22 2.574 -2.890 6.530 1.00 0.00 H new ATOM 0 HB3 GLU A 22 3.762 -3.675 7.552 1.00 0.00 H new ATOM 0 HG2 GLU A 22 2.855 -2.682 9.549 1.00 0.00 H new ATOM 0 HG3 GLU A 22 1.900 -1.531 8.636 1.00 0.00 H new ATOM 356 N ASP A 23 4.529 -1.880 4.921 1.00 0.00 N ATOM 357 CA ASP A 23 5.398 -2.130 3.743 1.00 0.00 C ATOM 358 C ASP A 23 6.421 -1.030 3.531 1.00 0.00 C ATOM 359 O ASP A 23 7.545 -1.353 3.206 1.00 0.00 O ATOM 360 CB ASP A 23 4.538 -2.266 2.489 1.00 0.00 C ATOM 361 CG ASP A 23 5.080 -3.429 1.644 1.00 0.00 C ATOM 362 OD1 ASP A 23 6.069 -3.190 0.967 1.00 0.00 O ATOM 363 OD2 ASP A 23 4.479 -4.488 1.727 1.00 0.00 O ATOM 0 H ASP A 23 3.538 -1.750 4.717 1.00 0.00 H new ATOM 0 HA ASP A 23 5.943 -3.054 3.936 1.00 0.00 H new ATOM 0 HB2 ASP A 23 3.499 -2.449 2.762 1.00 0.00 H new ATOM 0 HB3 ASP A 23 4.558 -1.340 1.915 1.00 0.00 H new ATOM 368 N VAL A 24 6.046 0.216 3.712 1.00 0.00 N ATOM 369 CA VAL A 24 7.053 1.301 3.506 1.00 0.00 C ATOM 370 C VAL A 24 8.232 1.020 4.442 1.00 0.00 C ATOM 371 O VAL A 24 9.380 1.247 4.113 1.00 0.00 O ATOM 372 CB VAL A 24 6.417 2.665 3.830 1.00 0.00 C ATOM 373 CG1 VAL A 24 5.280 2.902 2.837 1.00 0.00 C ATOM 374 CG2 VAL A 24 5.848 2.723 5.245 1.00 0.00 C ATOM 0 H VAL A 24 5.112 0.521 3.986 1.00 0.00 H new ATOM 0 HA VAL A 24 7.395 1.326 2.471 1.00 0.00 H new ATOM 0 HB VAL A 24 7.192 3.428 3.756 1.00 0.00 H new ATOM 0 HG11 VAL A 24 4.811 3.864 3.044 1.00 0.00 H new ATOM 0 HG12 VAL A 24 5.678 2.903 1.822 1.00 0.00 H new ATOM 0 HG13 VAL A 24 4.540 2.108 2.936 1.00 0.00 H new ATOM 0 HG21 VAL A 24 5.412 3.706 5.422 1.00 0.00 H new ATOM 0 HG22 VAL A 24 5.079 1.959 5.360 1.00 0.00 H new ATOM 0 HG23 VAL A 24 6.646 2.546 5.966 1.00 0.00 H new ATOM 384 N GLY A 25 7.861 0.527 5.596 1.00 0.00 N ATOM 385 CA GLY A 25 8.860 0.175 6.639 1.00 0.00 C ATOM 386 C GLY A 25 9.719 -0.997 6.127 1.00 0.00 C ATOM 387 O GLY A 25 10.932 -0.939 6.166 1.00 0.00 O ATOM 0 H GLY A 25 6.891 0.352 5.860 1.00 0.00 H new ATOM 0 HA2 GLY A 25 9.490 1.035 6.864 1.00 0.00 H new ATOM 0 HA3 GLY A 25 8.357 -0.102 7.565 1.00 0.00 H new ATOM 391 N SER A 26 9.043 -2.022 5.662 1.00 0.00 N ATOM 392 CA SER A 26 9.712 -3.248 5.123 1.00 0.00 C ATOM 393 C SER A 26 10.764 -2.909 4.055 1.00 0.00 C ATOM 394 O SER A 26 11.915 -3.282 4.176 1.00 0.00 O ATOM 395 CB SER A 26 8.630 -4.168 4.522 1.00 0.00 C ATOM 396 OG SER A 26 7.721 -4.382 5.593 1.00 0.00 O ATOM 0 H SER A 26 8.024 -2.059 5.634 1.00 0.00 H new ATOM 0 HA SER A 26 10.235 -3.747 5.939 1.00 0.00 H new ATOM 0 HB2 SER A 26 8.138 -3.700 3.669 1.00 0.00 H new ATOM 0 HB3 SER A 26 9.057 -5.106 4.168 1.00 0.00 H new ATOM 0 HG SER A 26 7.142 -3.597 5.693 1.00 0.00 H new ATOM 402 N ASN A 27 10.323 -2.208 3.042 1.00 0.00 N ATOM 403 CA ASN A 27 11.212 -1.796 1.924 1.00 0.00 C ATOM 404 C ASN A 27 11.977 -0.517 2.295 1.00 0.00 C ATOM 405 O ASN A 27 11.859 -0.033 3.405 1.00 0.00 O ATOM 406 CB ASN A 27 10.343 -1.574 0.671 1.00 0.00 C ATOM 407 CG ASN A 27 9.208 -0.612 0.945 1.00 0.00 C ATOM 408 OD1 ASN A 27 9.381 0.460 1.488 1.00 0.00 O ATOM 409 ND2 ASN A 27 8.019 -0.967 0.573 1.00 0.00 N ATOM 0 H ASN A 27 9.356 -1.898 2.945 1.00 0.00 H new ATOM 0 HA ASN A 27 11.949 -2.573 1.724 1.00 0.00 H new ATOM 0 HB2 ASN A 27 10.962 -1.186 -0.138 1.00 0.00 H new ATOM 0 HB3 ASN A 27 9.939 -2.528 0.334 1.00 0.00 H new ATOM 0 HD21 ASN A 27 7.227 -0.346 0.736 1.00 0.00 H new ATOM 0 HD22 ASN A 27 7.875 -1.868 0.117 1.00 0.00 H new ATOM 416 N LYS A 28 12.737 -0.014 1.351 1.00 0.00 N ATOM 417 CA LYS A 28 13.548 1.235 1.560 1.00 0.00 C ATOM 418 C LYS A 28 14.437 1.119 2.805 1.00 0.00 C ATOM 419 O LYS A 28 14.737 2.079 3.489 1.00 0.00 O ATOM 420 CB LYS A 28 12.577 2.432 1.695 1.00 0.00 C ATOM 421 CG LYS A 28 11.676 2.473 0.449 1.00 0.00 C ATOM 422 CD LYS A 28 10.532 3.488 0.670 1.00 0.00 C ATOM 423 CE LYS A 28 9.456 3.303 -0.415 1.00 0.00 C ATOM 424 NZ LYS A 28 10.020 3.606 -1.761 1.00 0.00 N ATOM 0 H LYS A 28 12.833 -0.425 0.422 1.00 0.00 H new ATOM 0 HA LYS A 28 14.208 1.384 0.706 1.00 0.00 H new ATOM 0 HB2 LYS A 28 11.973 2.330 2.596 1.00 0.00 H new ATOM 0 HB3 LYS A 28 13.135 3.364 1.790 1.00 0.00 H new ATOM 0 HG2 LYS A 28 12.261 2.754 -0.426 1.00 0.00 H new ATOM 0 HG3 LYS A 28 11.265 1.483 0.253 1.00 0.00 H new ATOM 0 HD2 LYS A 28 10.094 3.347 1.658 1.00 0.00 H new ATOM 0 HD3 LYS A 28 10.924 4.505 0.637 1.00 0.00 H new ATOM 0 HE2 LYS A 28 9.080 2.280 -0.393 1.00 0.00 H new ATOM 0 HE3 LYS A 28 8.609 3.959 -0.212 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 9.252 3.626 -2.462 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 10.493 4.532 -1.739 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 10.708 2.871 -2.022 1.00 0.00 H new ATOM 438 N GLY A 29 14.820 -0.105 3.032 1.00 0.00 N ATOM 439 CA GLY A 29 15.687 -0.471 4.181 1.00 0.00 C ATOM 440 C GLY A 29 15.855 -1.992 4.251 1.00 0.00 C ATOM 441 O GLY A 29 16.035 -2.551 5.315 1.00 0.00 O ATOM 0 H GLY A 29 14.556 -0.895 2.444 1.00 0.00 H new ATOM 0 HA2 GLY A 29 16.662 0.006 4.077 1.00 0.00 H new ATOM 0 HA3 GLY A 29 15.249 -0.103 5.109 1.00 0.00 H new ATOM 445 N ALA A 30 15.787 -2.609 3.096 1.00 0.00 N ATOM 446 CA ALA A 30 15.929 -4.089 2.977 1.00 0.00 C ATOM 447 C ALA A 30 16.142 -4.484 1.511 1.00 0.00 C ATOM 448 O ALA A 30 16.653 -5.547 1.226 1.00 0.00 O ATOM 449 CB ALA A 30 14.658 -4.775 3.508 1.00 0.00 C ATOM 0 H ALA A 30 15.635 -2.131 2.208 1.00 0.00 H new ATOM 0 HA ALA A 30 16.791 -4.407 3.563 1.00 0.00 H new ATOM 0 HB1 ALA A 30 14.764 -5.856 3.420 1.00 0.00 H new ATOM 0 HB2 ALA A 30 14.511 -4.509 4.555 1.00 0.00 H new ATOM 0 HB3 ALA A 30 13.797 -4.446 2.926 1.00 0.00 H new ATOM 455 N ILE A 31 15.744 -3.611 0.618 1.00 0.00 N ATOM 456 CA ILE A 31 15.878 -3.842 -0.862 1.00 0.00 C ATOM 457 C ILE A 31 17.211 -4.492 -1.290 1.00 0.00 C ATOM 458 O ILE A 31 17.242 -5.234 -2.255 1.00 0.00 O ATOM 459 CB ILE A 31 15.707 -2.483 -1.579 1.00 0.00 C ATOM 460 CG1 ILE A 31 14.397 -1.751 -1.136 1.00 0.00 C ATOM 461 CG2 ILE A 31 15.719 -2.662 -3.122 1.00 0.00 C ATOM 462 CD1 ILE A 31 13.147 -2.643 -1.323 1.00 0.00 C ATOM 0 H ILE A 31 15.317 -2.717 0.859 1.00 0.00 H new ATOM 0 HA ILE A 31 15.104 -4.555 -1.145 1.00 0.00 H new ATOM 0 HB ILE A 31 16.555 -1.862 -1.288 1.00 0.00 H new ATOM 0 HG12 ILE A 31 14.481 -1.458 -0.089 1.00 0.00 H new ATOM 0 HG13 ILE A 31 14.279 -0.835 -1.715 1.00 0.00 H new ATOM 0 HG21 ILE A 31 15.597 -1.691 -3.602 1.00 0.00 H new ATOM 0 HG22 ILE A 31 16.667 -3.102 -3.430 1.00 0.00 H new ATOM 0 HG23 ILE A 31 14.901 -3.319 -3.418 1.00 0.00 H new ATOM 0 HD11 ILE A 31 12.259 -2.097 -1.004 1.00 0.00 H new ATOM 0 HD12 ILE A 31 13.048 -2.914 -2.374 1.00 0.00 H new ATOM 0 HD13 ILE A 31 13.252 -3.547 -0.723 1.00 0.00 H new ATOM 474 N ILE A 32 18.259 -4.193 -0.563 1.00 0.00 N ATOM 475 CA ILE A 32 19.620 -4.749 -0.859 1.00 0.00 C ATOM 476 C ILE A 32 19.626 -6.278 -1.088 1.00 0.00 C ATOM 477 O ILE A 32 20.441 -6.781 -1.837 1.00 0.00 O ATOM 478 CB ILE A 32 20.558 -4.365 0.329 1.00 0.00 C ATOM 479 CG1 ILE A 32 22.025 -4.777 0.004 1.00 0.00 C ATOM 480 CG2 ILE A 32 20.092 -5.047 1.642 1.00 0.00 C ATOM 481 CD1 ILE A 32 23.007 -3.977 0.879 1.00 0.00 C ATOM 0 H ILE A 32 18.229 -3.571 0.245 1.00 0.00 H new ATOM 0 HA ILE A 32 19.971 -4.318 -1.797 1.00 0.00 H new ATOM 0 HB ILE A 32 20.512 -3.285 0.469 1.00 0.00 H new ATOM 0 HG12 ILE A 32 22.158 -5.845 0.178 1.00 0.00 H new ATOM 0 HG13 ILE A 32 22.236 -4.597 -1.050 1.00 0.00 H new ATOM 0 HG21 ILE A 32 20.760 -4.765 2.456 1.00 0.00 H new ATOM 0 HG22 ILE A 32 19.077 -4.726 1.878 1.00 0.00 H new ATOM 0 HG23 ILE A 32 20.110 -6.130 1.516 1.00 0.00 H new ATOM 0 HD11 ILE A 32 24.029 -4.273 0.643 1.00 0.00 H new ATOM 0 HD12 ILE A 32 22.884 -2.912 0.683 1.00 0.00 H new ATOM 0 HD13 ILE A 32 22.804 -4.179 1.931 1.00 0.00 H new ATOM 493 N GLY A 33 18.717 -6.957 -0.434 1.00 0.00 N ATOM 494 CA GLY A 33 18.594 -8.442 -0.552 1.00 0.00 C ATOM 495 C GLY A 33 17.132 -8.794 -0.844 1.00 0.00 C ATOM 496 O GLY A 33 16.841 -9.794 -1.471 1.00 0.00 O ATOM 0 H GLY A 33 18.036 -6.531 0.194 1.00 0.00 H new ATOM 0 HA2 GLY A 33 19.238 -8.812 -1.350 1.00 0.00 H new ATOM 0 HA3 GLY A 33 18.921 -8.922 0.370 1.00 0.00 H new ATOM 500 N LEU A 34 16.260 -7.939 -0.367 1.00 0.00 N ATOM 501 CA LEU A 34 14.784 -8.091 -0.538 1.00 0.00 C ATOM 502 C LEU A 34 14.296 -9.413 0.079 1.00 0.00 C ATOM 503 O LEU A 34 13.953 -10.362 -0.601 1.00 0.00 O ATOM 504 CB LEU A 34 14.461 -8.014 -2.070 1.00 0.00 C ATOM 505 CG LEU A 34 13.122 -7.252 -2.289 1.00 0.00 C ATOM 506 CD1 LEU A 34 12.983 -6.891 -3.782 1.00 0.00 C ATOM 507 CD2 LEU A 34 11.927 -8.139 -1.866 1.00 0.00 C ATOM 0 H LEU A 34 16.527 -7.106 0.157 1.00 0.00 H new ATOM 0 HA LEU A 34 14.259 -7.291 -0.016 1.00 0.00 H new ATOM 0 HB2 LEU A 34 15.269 -7.506 -2.596 1.00 0.00 H new ATOM 0 HB3 LEU A 34 14.391 -9.019 -2.487 1.00 0.00 H new ATOM 0 HG LEU A 34 13.124 -6.346 -1.683 1.00 0.00 H new ATOM 0 HD11 LEU A 34 12.046 -6.357 -3.941 1.00 0.00 H new ATOM 0 HD12 LEU A 34 13.818 -6.258 -4.082 1.00 0.00 H new ATOM 0 HD13 LEU A 34 12.987 -7.803 -4.379 1.00 0.00 H new ATOM 0 HD21 LEU A 34 10.996 -7.595 -2.024 1.00 0.00 H new ATOM 0 HD22 LEU A 34 11.921 -9.050 -2.464 1.00 0.00 H new ATOM 0 HD23 LEU A 34 12.021 -8.398 -0.811 1.00 0.00 H new HETATM 519 N SME A 35 14.294 -9.409 1.387 1.00 0.00 N HETATM 520 CA SME A 35 13.855 -10.590 2.177 1.00 0.00 C HETATM 521 CB SME A 35 15.039 -11.604 2.270 1.00 0.00 C HETATM 522 CG SME A 35 14.499 -13.054 2.283 1.00 0.00 C HETATM 523 S SME A 35 13.108 -13.198 3.420 1.00 0.00 S HETATM 524 OE SME A 35 13.606 -13.005 4.800 1.00 0.00 O HETATM 525 CE SME A 35 12.779 -14.953 3.192 1.00 0.00 C HETATM 526 C SME A 35 13.430 -10.092 3.568 1.00 0.00 C HETATM 527 O SME A 35 14.110 -10.275 4.559 1.00 0.00 O HETATM 0 HG3 SME A 35 14.187 -13.341 1.279 1.00 0.00 H new HETATM 0 HG2 SME A 35 15.292 -13.741 2.579 1.00 0.00 H new HETATM 0 HE3 SME A 35 11.938 -15.250 3.819 1.00 0.00 H new HETATM 0 HE2 SME A 35 12.538 -15.145 2.147 1.00 0.00 H new HETATM 0 HE1 SME A 35 13.662 -15.528 3.472 1.00 0.00 H new HETATM 0 HB3 SME A 35 15.713 -11.466 1.424 1.00 0.00 H new HETATM 0 HB2 SME A 35 15.619 -11.416 3.174 1.00 0.00 H new HETATM 0 HA SME A 35 13.013 -11.098 1.707 1.00 0.00 H new ATOM 537 N VAL A 36 12.286 -9.460 3.575 1.00 0.00 N ATOM 538 CA VAL A 36 11.708 -8.904 4.833 1.00 0.00 C ATOM 539 C VAL A 36 10.913 -9.985 5.592 1.00 0.00 C ATOM 540 O VAL A 36 10.256 -9.702 6.576 1.00 0.00 O ATOM 541 CB VAL A 36 10.784 -7.721 4.479 1.00 0.00 C ATOM 542 CG1 VAL A 36 10.590 -6.802 5.720 1.00 0.00 C ATOM 543 CG2 VAL A 36 11.363 -6.886 3.304 1.00 0.00 C ATOM 0 H VAL A 36 11.716 -9.303 2.744 1.00 0.00 H new ATOM 0 HA VAL A 36 12.517 -8.563 5.479 1.00 0.00 H new ATOM 0 HB VAL A 36 9.822 -8.131 4.172 1.00 0.00 H new ATOM 0 HG11 VAL A 36 9.936 -5.970 5.458 1.00 0.00 H new ATOM 0 HG12 VAL A 36 10.141 -7.376 6.531 1.00 0.00 H new ATOM 0 HG13 VAL A 36 11.557 -6.416 6.041 1.00 0.00 H new ATOM 0 HG21 VAL A 36 10.689 -6.060 3.078 1.00 0.00 H new ATOM 0 HG22 VAL A 36 12.340 -6.491 3.585 1.00 0.00 H new ATOM 0 HG23 VAL A 36 11.467 -7.520 2.424 1.00 0.00 H new ATOM 553 N GLY A 37 10.992 -11.197 5.101 1.00 0.00 N ATOM 554 CA GLY A 37 10.276 -12.352 5.732 1.00 0.00 C ATOM 555 C GLY A 37 8.757 -12.128 5.806 1.00 0.00 C ATOM 556 O GLY A 37 8.076 -12.782 6.570 1.00 0.00 O ATOM 0 H GLY A 37 11.534 -11.440 4.272 1.00 0.00 H new ATOM 0 HA2 GLY A 37 10.480 -13.258 5.162 1.00 0.00 H new ATOM 0 HA3 GLY A 37 10.666 -12.513 6.737 1.00 0.00 H new ATOM 560 N GLY A 38 8.281 -11.206 5.003 1.00 0.00 N ATOM 561 CA GLY A 38 6.828 -10.873 4.961 1.00 0.00 C ATOM 562 C GLY A 38 6.296 -10.453 6.333 1.00 0.00 C ATOM 563 O GLY A 38 5.178 -10.766 6.693 1.00 0.00 O ATOM 0 H GLY A 38 8.856 -10.660 4.361 1.00 0.00 H new ATOM 0 HA2 GLY A 38 6.661 -10.068 4.246 1.00 0.00 H new ATOM 0 HA3 GLY A 38 6.268 -11.737 4.604 1.00 0.00 H new ATOM 567 N VAL A 39 7.133 -9.747 7.052 1.00 0.00 N ATOM 568 CA VAL A 39 6.786 -9.253 8.414 1.00 0.00 C ATOM 569 C VAL A 39 6.114 -7.869 8.322 1.00 0.00 C ATOM 570 O VAL A 39 6.220 -7.043 9.206 1.00 0.00 O ATOM 571 CB VAL A 39 8.115 -9.226 9.241 1.00 0.00 C ATOM 572 CG1 VAL A 39 9.016 -8.027 8.844 1.00 0.00 C ATOM 573 CG2 VAL A 39 7.808 -9.181 10.755 1.00 0.00 C ATOM 0 H VAL A 39 8.068 -9.487 6.739 1.00 0.00 H new ATOM 0 HA VAL A 39 6.066 -9.904 8.911 1.00 0.00 H new ATOM 0 HB VAL A 39 8.660 -10.142 9.013 1.00 0.00 H new ATOM 0 HG11 VAL A 39 9.928 -8.044 9.441 1.00 0.00 H new ATOM 0 HG12 VAL A 39 9.272 -8.099 7.787 1.00 0.00 H new ATOM 0 HG13 VAL A 39 8.481 -7.095 9.025 1.00 0.00 H new ATOM 0 HG21 VAL A 39 8.743 -9.163 11.315 1.00 0.00 H new ATOM 0 HG22 VAL A 39 7.231 -8.285 10.983 1.00 0.00 H new ATOM 0 HG23 VAL A 39 7.234 -10.064 11.036 1.00 0.00 H new ATOM 583 N VAL A 40 5.437 -7.687 7.218 1.00 0.00 N ATOM 584 CA VAL A 40 4.707 -6.419 6.927 1.00 0.00 C ATOM 585 C VAL A 40 3.547 -6.248 7.944 1.00 0.00 C ATOM 586 O VAL A 40 2.458 -6.729 7.670 1.00 0.00 O ATOM 587 CB VAL A 40 4.192 -6.497 5.444 1.00 0.00 C ATOM 588 CG1 VAL A 40 3.483 -5.184 5.051 1.00 0.00 C ATOM 589 CG2 VAL A 40 5.382 -6.714 4.479 1.00 0.00 C ATOM 590 OXT VAL A 40 3.823 -5.636 8.962 1.00 0.00 O ATOM 0 H VAL A 40 5.359 -8.390 6.483 1.00 0.00 H new ATOM 0 HA VAL A 40 5.354 -5.547 7.030 1.00 0.00 H new ATOM 0 HB VAL A 40 3.493 -7.331 5.373 1.00 0.00 H new ATOM 0 HG11 VAL A 40 3.132 -5.254 4.021 1.00 0.00 H new ATOM 0 HG12 VAL A 40 2.633 -5.017 5.713 1.00 0.00 H new ATOM 0 HG13 VAL A 40 4.182 -4.352 5.140 1.00 0.00 H new ATOM 0 HG21 VAL A 40 5.014 -6.767 3.454 1.00 0.00 H new ATOM 0 HG22 VAL A 40 6.082 -5.883 4.571 1.00 0.00 H new ATOM 0 HG23 VAL A 40 5.889 -7.645 4.731 1.00 0.00 H new TER 600 VAL A 40