USER MOD reduce.3.24.130724 H: found=0, std=0, add=483, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 481 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 1 MET CE :methyl 180:sc= -3.11 (180deg=-2.78) USER MOD Set 1.2: A 45 HIS : no HE2:sc= -1.6 X(o=-4.7,f=-4.3) USER MOD Set 2.1: A 18 SER OG : rot 180:sc= -0.58 USER MOD Set 2.2: A 22 ASN : amide:sc= -0.245 K(o=-0.82,f=-3.5!) USER MOD Single : A 1 MET N :NH3+ 164:sc= 0.0217 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0.00531 USER MOD Single : A 16 THR OG1 : rot 180:sc=-0.00363 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 GLN : amide:sc= -1.11 K(o=-1.1,f=-2!) USER MOD Single : A 28 TYR OH : rot 30:sc= -0.712 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 THR OG1 : rot 150:sc= -0.983 USER MOD Single : A 37 LYS NZ :NH3+ -130:sc= 0.494 (180deg=-0.00692) USER MOD Single : A 39 MET CE :methyl -138:sc= -8.08! (180deg=-11.6!) USER MOD Single : A 46 ASN : amide:sc= 0 K(o=0,f=-0.67) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 50 ASN : amide:sc= -0.103 K(o=-0.1,f=-5.5!) USER MOD Single : A 59 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -1.862 13.672 2.163 1.00 0.00 N ATOM 2 CA MET A 1 -1.526 12.219 2.217 1.00 0.00 C ATOM 3 C MET A 1 -1.281 11.686 0.796 1.00 0.00 C ATOM 4 O MET A 1 -2.131 11.063 0.190 1.00 0.00 O ATOM 5 CB MET A 1 -2.647 11.450 2.937 1.00 0.00 C ATOM 6 CG MET A 1 -2.040 10.378 3.847 1.00 0.00 C ATOM 7 SD MET A 1 -1.025 11.177 5.117 1.00 0.00 S ATOM 8 CE MET A 1 0.466 10.168 4.914 1.00 0.00 C ATOM 0 H1 MET A 1 -2.285 13.964 3.067 1.00 0.00 H new ATOM 0 H2 MET A 1 -0.996 14.222 1.992 1.00 0.00 H new ATOM 0 H3 MET A 1 -2.539 13.843 1.392 1.00 0.00 H new ATOM 0 HA MET A 1 -0.608 12.072 2.786 1.00 0.00 H new ATOM 0 HB2 MET A 1 -3.253 12.139 3.526 1.00 0.00 H new ATOM 0 HB3 MET A 1 -3.310 10.987 2.206 1.00 0.00 H new ATOM 0 HG2 MET A 1 -2.831 9.790 4.313 1.00 0.00 H new ATOM 0 HG3 MET A 1 -1.433 9.688 3.261 1.00 0.00 H new ATOM 0 HE1 MET A 1 1.230 10.502 5.616 1.00 0.00 H new ATOM 0 HE2 MET A 1 0.227 9.122 5.108 1.00 0.00 H new ATOM 0 HE3 MET A 1 0.840 10.272 3.895 1.00 0.00 H new ATOM 20 N LYS A 2 -0.107 11.937 0.265 1.00 0.00 N ATOM 21 CA LYS A 2 0.275 11.477 -1.109 1.00 0.00 C ATOM 22 C LYS A 2 1.003 10.127 -1.022 1.00 0.00 C ATOM 23 O LYS A 2 1.548 9.780 0.013 1.00 0.00 O ATOM 24 CB LYS A 2 1.195 12.512 -1.770 1.00 0.00 C ATOM 25 CG LYS A 2 0.495 13.874 -1.860 1.00 0.00 C ATOM 26 CD LYS A 2 0.312 14.284 -3.323 1.00 0.00 C ATOM 27 CE LYS A 2 -0.267 15.702 -3.408 1.00 0.00 C ATOM 28 NZ LYS A 2 0.832 16.709 -3.491 1.00 0.00 N ATOM 0 H LYS A 2 0.626 12.460 0.745 1.00 0.00 H new ATOM 0 HA LYS A 2 -0.628 11.364 -1.708 1.00 0.00 H new ATOM 0 HB2 LYS A 2 2.116 12.607 -1.196 1.00 0.00 H new ATOM 0 HB3 LYS A 2 1.475 12.174 -2.768 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -0.475 13.825 -1.365 1.00 0.00 H new ATOM 0 HG3 LYS A 2 1.083 14.627 -1.335 1.00 0.00 H new ATOM 0 HD2 LYS A 2 1.270 14.243 -3.842 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -0.353 13.581 -3.825 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -0.913 15.786 -4.282 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -0.887 15.902 -2.534 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 0.424 17.664 -3.548 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 1.432 16.639 -2.644 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 1.407 16.527 -4.339 1.00 0.00 H new ATOM 42 N LEU A 3 1.017 9.377 -2.104 1.00 0.00 N ATOM 43 CA LEU A 3 1.702 8.045 -2.139 1.00 0.00 C ATOM 44 C LEU A 3 3.188 8.224 -1.801 1.00 0.00 C ATOM 45 O LEU A 3 3.712 7.495 -0.979 1.00 0.00 O ATOM 46 CB LEU A 3 1.595 7.425 -3.539 1.00 0.00 C ATOM 47 CG LEU A 3 1.187 5.954 -3.437 1.00 0.00 C ATOM 48 CD1 LEU A 3 1.111 5.336 -4.835 1.00 0.00 C ATOM 49 CD2 LEU A 3 2.216 5.174 -2.610 1.00 0.00 C ATOM 0 H LEU A 3 0.571 9.641 -2.982 1.00 0.00 H new ATOM 0 HA LEU A 3 1.222 7.390 -1.412 1.00 0.00 H new ATOM 0 HB2 LEU A 3 0.862 7.973 -4.132 1.00 0.00 H new ATOM 0 HB3 LEU A 3 2.551 7.510 -4.056 1.00 0.00 H new ATOM 0 HG LEU A 3 0.212 5.900 -2.953 1.00 0.00 H new ATOM 0 HD11 LEU A 3 0.820 4.289 -4.754 1.00 0.00 H new ATOM 0 HD12 LEU A 3 0.373 5.873 -5.431 1.00 0.00 H new ATOM 0 HD13 LEU A 3 2.086 5.406 -5.317 1.00 0.00 H new ATOM 0 HD21 LEU A 3 1.914 4.129 -2.545 1.00 0.00 H new ATOM 0 HD22 LEU A 3 3.193 5.240 -3.089 1.00 0.00 H new ATOM 0 HD23 LEU A 3 2.274 5.598 -1.607 1.00 0.00 H new ATOM 61 N ASP A 4 3.835 9.184 -2.428 1.00 0.00 N ATOM 62 CA ASP A 4 5.286 9.470 -2.189 1.00 0.00 C ATOM 63 C ASP A 4 5.526 9.835 -0.718 1.00 0.00 C ATOM 64 O ASP A 4 6.548 9.470 -0.163 1.00 0.00 O ATOM 65 CB ASP A 4 5.741 10.635 -3.079 1.00 0.00 C ATOM 66 CG ASP A 4 7.256 10.576 -3.304 1.00 0.00 C ATOM 67 OD1 ASP A 4 7.685 9.831 -4.170 1.00 0.00 O ATOM 68 OD2 ASP A 4 7.965 11.281 -2.602 1.00 0.00 O ATOM 0 H ASP A 4 3.400 9.798 -3.116 1.00 0.00 H new ATOM 0 HA ASP A 4 5.859 8.575 -2.433 1.00 0.00 H new ATOM 0 HB2 ASP A 4 5.223 10.593 -4.037 1.00 0.00 H new ATOM 0 HB3 ASP A 4 5.473 11.583 -2.613 1.00 0.00 H new ATOM 73 N GLU A 5 4.602 10.536 -0.094 1.00 0.00 N ATOM 74 CA GLU A 5 4.736 10.938 1.336 1.00 0.00 C ATOM 75 C GLU A 5 4.671 9.692 2.229 1.00 0.00 C ATOM 76 O GLU A 5 5.498 9.520 3.106 1.00 0.00 O ATOM 77 CB GLU A 5 3.672 12.003 1.606 1.00 0.00 C ATOM 78 CG GLU A 5 2.509 11.582 2.509 1.00 0.00 C ATOM 79 CD GLU A 5 1.747 12.829 2.984 1.00 0.00 C ATOM 80 OE1 GLU A 5 1.217 13.547 2.148 1.00 0.00 O ATOM 81 OE2 GLU A 5 1.698 13.054 4.182 1.00 0.00 O ATOM 0 H GLU A 5 3.739 10.852 -0.536 1.00 0.00 H new ATOM 0 HA GLU A 5 5.701 11.387 1.569 1.00 0.00 H new ATOM 0 HB2 GLU A 5 4.159 12.868 2.056 1.00 0.00 H new ATOM 0 HB3 GLU A 5 3.263 12.329 0.650 1.00 0.00 H new ATOM 0 HG2 GLU A 5 1.837 10.917 1.967 1.00 0.00 H new ATOM 0 HG3 GLU A 5 2.885 11.025 3.367 1.00 0.00 H new ATOM 88 N ILE A 6 3.703 8.839 1.982 1.00 0.00 N ATOM 89 CA ILE A 6 3.501 7.564 2.740 1.00 0.00 C ATOM 90 C ILE A 6 4.737 6.663 2.544 1.00 0.00 C ATOM 91 O ILE A 6 5.088 5.909 3.436 1.00 0.00 O ATOM 92 CB ILE A 6 2.206 6.922 2.203 1.00 0.00 C ATOM 93 CG1 ILE A 6 1.053 7.838 2.633 1.00 0.00 C ATOM 94 CG2 ILE A 6 1.984 5.502 2.737 1.00 0.00 C ATOM 95 CD1 ILE A 6 -0.312 7.191 2.404 1.00 0.00 C ATOM 0 H ILE A 6 3.011 8.986 1.247 1.00 0.00 H new ATOM 0 HA ILE A 6 3.395 7.727 3.813 1.00 0.00 H new ATOM 0 HB ILE A 6 2.269 6.825 1.119 1.00 0.00 H new ATOM 0 HG12 ILE A 6 1.163 8.087 3.688 1.00 0.00 H new ATOM 0 HG13 ILE A 6 1.108 8.774 2.077 1.00 0.00 H new ATOM 0 HG21 ILE A 6 1.058 5.099 2.326 1.00 0.00 H new ATOM 0 HG22 ILE A 6 2.819 4.867 2.440 1.00 0.00 H new ATOM 0 HG23 ILE A 6 1.917 5.529 3.825 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -1.097 7.876 2.723 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -0.435 6.966 1.345 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -0.379 6.269 2.981 1.00 0.00 H new ATOM 107 N ALA A 7 5.385 6.751 1.401 1.00 0.00 N ATOM 108 CA ALA A 7 6.602 5.931 1.113 1.00 0.00 C ATOM 109 C ALA A 7 7.766 6.474 1.951 1.00 0.00 C ATOM 110 O ALA A 7 8.513 5.703 2.520 1.00 0.00 O ATOM 111 CB ALA A 7 6.948 6.004 -0.378 1.00 0.00 C ATOM 0 H ALA A 7 5.111 7.373 0.641 1.00 0.00 H new ATOM 0 HA ALA A 7 6.414 4.888 1.370 1.00 0.00 H new ATOM 0 HB1 ALA A 7 7.836 5.403 -0.575 1.00 0.00 H new ATOM 0 HB2 ALA A 7 6.113 5.621 -0.964 1.00 0.00 H new ATOM 0 HB3 ALA A 7 7.142 7.040 -0.656 1.00 0.00 H new ATOM 117 N ARG A 8 7.904 7.781 2.023 1.00 0.00 N ATOM 118 CA ARG A 8 8.995 8.431 2.816 1.00 0.00 C ATOM 119 C ARG A 8 8.736 8.206 4.316 1.00 0.00 C ATOM 120 O ARG A 8 9.659 7.964 5.073 1.00 0.00 O ATOM 121 CB ARG A 8 9.024 9.937 2.519 1.00 0.00 C ATOM 122 CG ARG A 8 9.593 10.199 1.121 1.00 0.00 C ATOM 123 CD ARG A 8 9.480 11.692 0.784 1.00 0.00 C ATOM 124 NE ARG A 8 8.086 12.017 0.362 1.00 0.00 N ATOM 125 CZ ARG A 8 7.739 13.254 0.119 1.00 0.00 C ATOM 126 NH1 ARG A 8 7.333 14.022 1.100 1.00 0.00 N ATOM 127 NH2 ARG A 8 7.802 13.711 -1.106 1.00 0.00 N ATOM 0 H ARG A 8 7.286 8.440 1.550 1.00 0.00 H new ATOM 0 HA ARG A 8 9.955 7.993 2.541 1.00 0.00 H new ATOM 0 HB2 ARG A 8 8.017 10.347 2.590 1.00 0.00 H new ATOM 0 HB3 ARG A 8 9.630 10.449 3.266 1.00 0.00 H new ATOM 0 HG2 ARG A 8 10.636 9.885 1.078 1.00 0.00 H new ATOM 0 HG3 ARG A 8 9.052 9.608 0.382 1.00 0.00 H new ATOM 0 HD2 ARG A 8 9.755 12.291 1.652 1.00 0.00 H new ATOM 0 HD3 ARG A 8 10.179 11.947 -0.013 1.00 0.00 H new ATOM 0 HE ARG A 8 7.399 11.269 0.262 1.00 0.00 H new ATOM 0 HH11 ARG A 8 7.288 13.654 2.050 1.00 0.00 H new ATOM 0 HH12 ARG A 8 7.062 14.987 0.913 1.00 0.00 H new ATOM 0 HH21 ARG A 8 8.120 13.103 -1.861 1.00 0.00 H new ATOM 0 HH22 ARG A 8 7.533 14.675 -1.305 1.00 0.00 H new ATOM 141 N LEU A 9 7.487 8.284 4.726 1.00 0.00 N ATOM 142 CA LEU A 9 7.077 8.086 6.147 1.00 0.00 C ATOM 143 C LEU A 9 7.243 6.606 6.522 1.00 0.00 C ATOM 144 O LEU A 9 7.742 6.302 7.589 1.00 0.00 O ATOM 145 CB LEU A 9 5.609 8.500 6.282 1.00 0.00 C ATOM 146 CG LEU A 9 5.496 9.995 6.602 1.00 0.00 C ATOM 147 CD1 LEU A 9 4.055 10.465 6.376 1.00 0.00 C ATOM 148 CD2 LEU A 9 5.890 10.238 8.062 1.00 0.00 C ATOM 0 H LEU A 9 6.707 8.486 4.100 1.00 0.00 H new ATOM 0 HA LEU A 9 7.695 8.688 6.813 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.077 8.280 5.356 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.132 7.917 7.070 1.00 0.00 H new ATOM 0 HG LEU A 9 6.164 10.554 5.947 1.00 0.00 H new ATOM 0 HD11 LEU A 9 3.979 11.528 6.605 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.776 10.297 5.336 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.383 9.905 7.027 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.809 11.301 8.289 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.224 9.676 8.717 1.00 0.00 H new ATOM 0 HD23 LEU A 9 6.917 9.910 8.221 1.00 0.00 H new ATOM 160 N ALA A 10 6.832 5.708 5.653 1.00 0.00 N ATOM 161 CA ALA A 10 6.946 4.236 5.906 1.00 0.00 C ATOM 162 C ALA A 10 8.412 3.799 5.776 1.00 0.00 C ATOM 163 O ALA A 10 8.907 3.039 6.589 1.00 0.00 O ATOM 164 CB ALA A 10 6.115 3.468 4.876 1.00 0.00 C ATOM 0 H ALA A 10 6.411 5.944 4.755 1.00 0.00 H new ATOM 0 HA ALA A 10 6.582 4.023 6.911 1.00 0.00 H new ATOM 0 HB1 ALA A 10 6.201 2.398 5.064 1.00 0.00 H new ATOM 0 HB2 ALA A 10 5.070 3.767 4.955 1.00 0.00 H new ATOM 0 HB3 ALA A 10 6.481 3.691 3.874 1.00 0.00 H new ATOM 170 N GLY A 11 9.086 4.289 4.757 1.00 0.00 N ATOM 171 CA GLY A 11 10.518 3.963 4.496 1.00 0.00 C ATOM 172 C GLY A 11 10.700 3.071 3.262 1.00 0.00 C ATOM 173 O GLY A 11 11.463 2.121 3.314 1.00 0.00 O ATOM 0 H GLY A 11 8.679 4.926 4.073 1.00 0.00 H new ATOM 0 HA2 GLY A 11 11.079 4.887 4.358 1.00 0.00 H new ATOM 0 HA3 GLY A 11 10.938 3.462 5.368 1.00 0.00 H new ATOM 177 N VAL A 12 10.024 3.376 2.179 1.00 0.00 N ATOM 178 CA VAL A 12 10.136 2.574 0.910 1.00 0.00 C ATOM 179 C VAL A 12 10.106 3.506 -0.320 1.00 0.00 C ATOM 180 O VAL A 12 10.513 4.651 -0.221 1.00 0.00 O ATOM 181 CB VAL A 12 9.056 1.469 0.815 1.00 0.00 C ATOM 182 CG1 VAL A 12 8.980 0.632 2.086 1.00 0.00 C ATOM 183 CG2 VAL A 12 7.648 2.009 0.544 1.00 0.00 C ATOM 0 H VAL A 12 9.382 4.167 2.117 1.00 0.00 H new ATOM 0 HA VAL A 12 11.097 2.061 0.929 1.00 0.00 H new ATOM 0 HB VAL A 12 9.375 0.860 -0.031 1.00 0.00 H new ATOM 0 HG11 VAL A 12 8.209 -0.130 1.974 1.00 0.00 H new ATOM 0 HG12 VAL A 12 9.942 0.152 2.263 1.00 0.00 H new ATOM 0 HG13 VAL A 12 8.734 1.275 2.931 1.00 0.00 H new ATOM 0 HG21 VAL A 12 6.944 1.179 0.490 1.00 0.00 H new ATOM 0 HG22 VAL A 12 7.355 2.682 1.350 1.00 0.00 H new ATOM 0 HG23 VAL A 12 7.642 2.551 -0.401 1.00 0.00 H new ATOM 193 N SER A 13 9.630 3.042 -1.458 1.00 0.00 N ATOM 194 CA SER A 13 9.558 3.880 -2.692 1.00 0.00 C ATOM 195 C SER A 13 8.089 4.204 -2.995 1.00 0.00 C ATOM 196 O SER A 13 7.173 3.626 -2.424 1.00 0.00 O ATOM 197 CB SER A 13 10.181 3.122 -3.870 1.00 0.00 C ATOM 198 OG SER A 13 10.727 4.045 -4.806 1.00 0.00 O ATOM 0 H SER A 13 9.281 2.091 -1.579 1.00 0.00 H new ATOM 0 HA SER A 13 10.110 4.807 -2.539 1.00 0.00 H new ATOM 0 HB2 SER A 13 10.961 2.451 -3.510 1.00 0.00 H new ATOM 0 HB3 SER A 13 9.427 2.502 -4.355 1.00 0.00 H new ATOM 0 HG SER A 13 11.125 3.554 -5.555 1.00 0.00 H new ATOM 204 N ARG A 14 7.888 5.132 -3.902 1.00 0.00 N ATOM 205 CA ARG A 14 6.526 5.583 -4.336 1.00 0.00 C ATOM 206 C ARG A 14 5.620 4.383 -4.655 1.00 0.00 C ATOM 207 O ARG A 14 4.450 4.388 -4.307 1.00 0.00 O ATOM 208 CB ARG A 14 6.689 6.450 -5.587 1.00 0.00 C ATOM 209 CG ARG A 14 5.357 7.092 -5.976 1.00 0.00 C ATOM 210 CD ARG A 14 4.856 6.464 -7.278 1.00 0.00 C ATOM 211 NE ARG A 14 3.621 7.169 -7.716 1.00 0.00 N ATOM 212 CZ ARG A 14 3.423 7.411 -8.985 1.00 0.00 C ATOM 213 NH1 ARG A 14 3.980 8.461 -9.536 1.00 0.00 N ATOM 214 NH2 ARG A 14 2.672 6.603 -9.690 1.00 0.00 N ATOM 0 H ARG A 14 8.648 5.616 -4.380 1.00 0.00 H new ATOM 0 HA ARG A 14 6.059 6.148 -3.529 1.00 0.00 H new ATOM 0 HB2 ARG A 14 7.433 7.226 -5.404 1.00 0.00 H new ATOM 0 HB3 ARG A 14 7.060 5.841 -6.412 1.00 0.00 H new ATOM 0 HG2 ARG A 14 4.624 6.946 -5.183 1.00 0.00 H new ATOM 0 HG3 ARG A 14 5.481 8.168 -6.101 1.00 0.00 H new ATOM 0 HD2 ARG A 14 5.623 6.535 -8.049 1.00 0.00 H new ATOM 0 HD3 ARG A 14 4.651 5.404 -7.129 1.00 0.00 H new ATOM 0 HE ARG A 14 2.929 7.463 -7.026 1.00 0.00 H new ATOM 0 HH11 ARG A 14 4.563 9.082 -8.975 1.00 0.00 H new ATOM 0 HH12 ARG A 14 3.831 8.657 -10.526 1.00 0.00 H new ATOM 0 HH21 ARG A 14 2.244 5.789 -9.249 1.00 0.00 H new ATOM 0 HH22 ARG A 14 2.514 6.788 -10.681 1.00 0.00 H new ATOM 228 N THR A 15 6.150 3.375 -5.309 1.00 0.00 N ATOM 229 CA THR A 15 5.333 2.177 -5.653 1.00 0.00 C ATOM 230 C THR A 15 5.440 1.105 -4.570 1.00 0.00 C ATOM 231 O THR A 15 4.443 0.479 -4.281 1.00 0.00 O ATOM 232 CB THR A 15 5.706 1.546 -6.994 1.00 0.00 C ATOM 233 OG1 THR A 15 6.810 2.195 -7.618 1.00 0.00 O ATOM 234 CG2 THR A 15 4.483 1.590 -7.909 1.00 0.00 C ATOM 0 H THR A 15 7.121 3.335 -5.619 1.00 0.00 H new ATOM 0 HA THR A 15 4.310 2.546 -5.727 1.00 0.00 H new ATOM 0 HB THR A 15 6.015 0.517 -6.811 1.00 0.00 H new ATOM 0 HG1 THR A 15 7.010 1.754 -8.470 1.00 0.00 H new ATOM 0 HG21 THR A 15 4.732 1.143 -8.871 1.00 0.00 H new ATOM 0 HG22 THR A 15 3.666 1.033 -7.451 1.00 0.00 H new ATOM 0 HG23 THR A 15 4.177 2.626 -8.058 1.00 0.00 H new ATOM 242 N THR A 16 6.591 0.885 -3.976 1.00 0.00 N ATOM 243 CA THR A 16 6.725 -0.156 -2.906 1.00 0.00 C ATOM 244 C THR A 16 5.738 0.145 -1.786 1.00 0.00 C ATOM 245 O THR A 16 5.175 -0.762 -1.202 1.00 0.00 O ATOM 246 CB THR A 16 8.121 -0.259 -2.290 1.00 0.00 C ATOM 247 OG1 THR A 16 9.110 0.379 -3.093 1.00 0.00 O ATOM 248 CG2 THR A 16 8.462 -1.738 -2.100 1.00 0.00 C ATOM 0 H THR A 16 7.452 1.388 -4.190 1.00 0.00 H new ATOM 0 HA THR A 16 6.523 -1.108 -3.396 1.00 0.00 H new ATOM 0 HB THR A 16 8.116 0.256 -1.329 1.00 0.00 H new ATOM 0 HG1 THR A 16 9.986 0.292 -2.663 1.00 0.00 H new ATOM 0 HG21 THR A 16 9.456 -1.829 -1.661 1.00 0.00 H new ATOM 0 HG22 THR A 16 7.729 -2.198 -1.437 1.00 0.00 H new ATOM 0 HG23 THR A 16 8.445 -2.242 -3.066 1.00 0.00 H new ATOM 256 N ALA A 17 5.529 1.406 -1.509 1.00 0.00 N ATOM 257 CA ALA A 17 4.569 1.800 -0.443 1.00 0.00 C ATOM 258 C ALA A 17 3.193 1.470 -1.022 1.00 0.00 C ATOM 259 O ALA A 17 2.370 0.907 -0.327 1.00 0.00 O ATOM 260 CB ALA A 17 4.742 3.282 -0.100 1.00 0.00 C ATOM 0 H ALA A 17 5.988 2.184 -1.982 1.00 0.00 H new ATOM 0 HA ALA A 17 4.722 1.273 0.499 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.034 3.560 0.681 1.00 0.00 H new ATOM 0 HB2 ALA A 17 5.759 3.458 0.252 1.00 0.00 H new ATOM 0 HB3 ALA A 17 4.556 3.885 -0.989 1.00 0.00 H new ATOM 266 N SER A 18 2.988 1.801 -2.283 1.00 0.00 N ATOM 267 CA SER A 18 1.718 1.529 -3.019 1.00 0.00 C ATOM 268 C SER A 18 1.346 0.051 -2.849 1.00 0.00 C ATOM 269 O SER A 18 0.180 -0.260 -2.703 1.00 0.00 O ATOM 270 CB SER A 18 1.947 1.801 -4.509 1.00 0.00 C ATOM 271 OG SER A 18 0.712 2.142 -5.121 1.00 0.00 O ATOM 0 H SER A 18 3.692 2.272 -2.852 1.00 0.00 H new ATOM 0 HA SER A 18 0.921 2.164 -2.631 1.00 0.00 H new ATOM 0 HB2 SER A 18 2.665 2.612 -4.636 1.00 0.00 H new ATOM 0 HB3 SER A 18 2.373 0.920 -4.990 1.00 0.00 H new ATOM 0 HG SER A 18 0.857 2.318 -6.074 1.00 0.00 H new ATOM 277 N TYR A 19 2.331 -0.829 -2.853 1.00 0.00 N ATOM 278 CA TYR A 19 2.115 -2.299 -2.685 1.00 0.00 C ATOM 279 C TYR A 19 1.260 -2.495 -1.437 1.00 0.00 C ATOM 280 O TYR A 19 0.264 -3.193 -1.447 1.00 0.00 O ATOM 281 CB TYR A 19 3.452 -2.990 -2.416 1.00 0.00 C ATOM 282 CG TYR A 19 4.427 -2.904 -3.576 1.00 0.00 C ATOM 283 CD1 TYR A 19 4.099 -2.264 -4.782 1.00 0.00 C ATOM 284 CD2 TYR A 19 5.690 -3.482 -3.430 1.00 0.00 C ATOM 285 CE1 TYR A 19 5.023 -2.202 -5.829 1.00 0.00 C ATOM 286 CE2 TYR A 19 6.616 -3.421 -4.475 1.00 0.00 C ATOM 287 CZ TYR A 19 6.286 -2.783 -5.675 1.00 0.00 C ATOM 288 OH TYR A 19 7.203 -2.726 -6.706 1.00 0.00 O ATOM 0 H TYR A 19 3.310 -0.570 -2.971 1.00 0.00 H new ATOM 0 HA TYR A 19 1.649 -2.708 -3.581 1.00 0.00 H new ATOM 0 HB2 TYR A 19 3.911 -2.544 -1.534 1.00 0.00 H new ATOM 0 HB3 TYR A 19 3.269 -4.039 -2.184 1.00 0.00 H new ATOM 0 HD1 TYR A 19 3.124 -1.816 -4.902 1.00 0.00 H new ATOM 0 HD2 TYR A 19 5.952 -3.978 -2.507 1.00 0.00 H new ATOM 0 HE1 TYR A 19 4.763 -1.707 -6.753 1.00 0.00 H new ATOM 0 HE2 TYR A 19 7.591 -3.869 -4.355 1.00 0.00 H new ATOM 0 HH TYR A 19 8.030 -3.177 -6.434 1.00 0.00 H new ATOM 298 N VAL A 20 1.689 -1.845 -0.385 1.00 0.00 N ATOM 299 CA VAL A 20 0.982 -1.909 0.917 1.00 0.00 C ATOM 300 C VAL A 20 -0.339 -1.113 0.888 1.00 0.00 C ATOM 301 O VAL A 20 -1.313 -1.549 1.475 1.00 0.00 O ATOM 302 CB VAL A 20 1.928 -1.400 2.007 1.00 0.00 C ATOM 303 CG1 VAL A 20 1.172 -0.940 3.254 1.00 0.00 C ATOM 304 CG2 VAL A 20 2.900 -2.520 2.392 1.00 0.00 C ATOM 0 H VAL A 20 2.523 -1.258 -0.381 1.00 0.00 H new ATOM 0 HA VAL A 20 0.706 -2.942 1.131 1.00 0.00 H new ATOM 0 HB VAL A 20 2.467 -0.541 1.608 1.00 0.00 H new ATOM 0 HG11 VAL A 20 1.883 -0.587 4.001 1.00 0.00 H new ATOM 0 HG12 VAL A 20 0.492 -0.130 2.989 1.00 0.00 H new ATOM 0 HG13 VAL A 20 0.601 -1.774 3.662 1.00 0.00 H new ATOM 0 HG21 VAL A 20 3.577 -2.163 3.168 1.00 0.00 H new ATOM 0 HG22 VAL A 20 2.339 -3.377 2.765 1.00 0.00 H new ATOM 0 HG23 VAL A 20 3.477 -2.818 1.517 1.00 0.00 H new ATOM 314 N ILE A 21 -0.374 0.028 0.228 1.00 0.00 N ATOM 315 CA ILE A 21 -1.599 0.884 0.145 1.00 0.00 C ATOM 316 C ILE A 21 -2.747 0.169 -0.577 1.00 0.00 C ATOM 317 O ILE A 21 -3.849 0.118 -0.055 1.00 0.00 O ATOM 318 CB ILE A 21 -1.305 2.191 -0.596 1.00 0.00 C ATOM 319 CG1 ILE A 21 -0.017 2.807 -0.045 1.00 0.00 C ATOM 320 CG2 ILE A 21 -2.477 3.147 -0.377 1.00 0.00 C ATOM 321 CD1 ILE A 21 0.096 4.302 -0.349 1.00 0.00 C ATOM 0 H ILE A 21 0.429 0.409 -0.273 1.00 0.00 H new ATOM 0 HA ILE A 21 -1.898 1.095 1.172 1.00 0.00 H new ATOM 0 HB ILE A 21 -1.178 2.003 -1.662 1.00 0.00 H new ATOM 0 HG12 ILE A 21 0.022 2.655 1.034 1.00 0.00 H new ATOM 0 HG13 ILE A 21 0.841 2.287 -0.471 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -2.284 4.084 -0.899 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -3.391 2.697 -0.765 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -2.593 3.342 0.689 1.00 0.00 H new ATOM 0 HD11 ILE A 21 1.028 4.688 0.064 1.00 0.00 H new ATOM 0 HD12 ILE A 21 0.087 4.456 -1.428 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -0.746 4.829 0.100 1.00 0.00 H new ATOM 333 N ASN A 22 -2.489 -0.365 -1.753 1.00 0.00 N ATOM 334 CA ASN A 22 -3.545 -1.080 -2.533 1.00 0.00 C ATOM 335 C ASN A 22 -3.744 -2.534 -2.060 1.00 0.00 C ATOM 336 O ASN A 22 -4.612 -3.204 -2.594 1.00 0.00 O ATOM 337 CB ASN A 22 -3.279 -1.085 -4.053 1.00 0.00 C ATOM 338 CG ASN A 22 -1.989 -0.405 -4.536 1.00 0.00 C ATOM 339 OD1 ASN A 22 -1.083 -1.078 -4.987 1.00 0.00 O ATOM 340 ND2 ASN A 22 -1.855 0.894 -4.479 1.00 0.00 N ATOM 0 H ASN A 22 -1.576 -0.332 -2.207 1.00 0.00 H new ATOM 0 HA ASN A 22 -4.456 -0.512 -2.343 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -3.263 -2.121 -4.391 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -4.122 -0.602 -4.546 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -0.996 1.333 -4.811 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -2.609 1.468 -4.102 1.00 0.00 H new ATOM 347 N GLY A 23 -2.987 -3.037 -1.103 1.00 0.00 N ATOM 348 CA GLY A 23 -3.150 -4.449 -0.623 1.00 0.00 C ATOM 349 C GLY A 23 -2.558 -5.415 -1.658 1.00 0.00 C ATOM 350 O GLY A 23 -3.120 -6.461 -1.931 1.00 0.00 O ATOM 0 H GLY A 23 -2.250 -2.515 -0.628 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.650 -4.578 0.337 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.205 -4.671 -0.465 1.00 0.00 H new ATOM 354 N LYS A 24 -1.433 -5.046 -2.221 1.00 0.00 N ATOM 355 CA LYS A 24 -0.714 -5.848 -3.247 1.00 0.00 C ATOM 356 C LYS A 24 0.692 -6.278 -2.792 1.00 0.00 C ATOM 357 O LYS A 24 1.389 -6.901 -3.570 1.00 0.00 O ATOM 358 CB LYS A 24 -0.565 -4.940 -4.457 1.00 0.00 C ATOM 359 CG LYS A 24 -1.773 -5.057 -5.391 1.00 0.00 C ATOM 360 CD LYS A 24 -1.547 -4.165 -6.613 1.00 0.00 C ATOM 361 CE LYS A 24 -2.705 -4.304 -7.610 1.00 0.00 C ATOM 362 NZ LYS A 24 -3.674 -3.183 -7.436 1.00 0.00 N ATOM 0 H LYS A 24 -0.963 -4.170 -1.992 1.00 0.00 H new ATOM 0 HA LYS A 24 -1.276 -6.760 -3.448 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -0.456 -3.907 -4.128 1.00 0.00 H new ATOM 0 HB3 LYS A 24 0.344 -5.200 -5.000 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -1.910 -6.093 -5.701 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -2.682 -4.758 -4.870 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -1.455 -3.126 -6.298 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -0.609 -4.435 -7.098 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -2.318 -4.305 -8.629 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -3.211 -5.258 -7.460 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -4.453 -3.289 -8.117 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -4.055 -3.200 -6.468 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -3.190 -2.277 -7.601 1.00 0.00 H new ATOM 376 N ALA A 25 1.108 -5.958 -1.581 1.00 0.00 N ATOM 377 CA ALA A 25 2.462 -6.322 -1.044 1.00 0.00 C ATOM 378 C ALA A 25 2.884 -7.754 -1.403 1.00 0.00 C ATOM 379 O ALA A 25 3.933 -7.938 -1.999 1.00 0.00 O ATOM 380 CB ALA A 25 2.469 -6.151 0.479 1.00 0.00 C ATOM 0 H ALA A 25 0.535 -5.436 -0.918 1.00 0.00 H new ATOM 0 HA ALA A 25 3.184 -5.651 -1.510 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.452 -6.415 0.870 1.00 0.00 H new ATOM 0 HB2 ALA A 25 2.245 -5.114 0.730 1.00 0.00 H new ATOM 0 HB3 ALA A 25 1.715 -6.802 0.922 1.00 0.00 H new ATOM 386 N LYS A 26 2.080 -8.733 -1.049 1.00 0.00 N ATOM 387 CA LYS A 26 2.365 -10.173 -1.337 1.00 0.00 C ATOM 388 C LYS A 26 2.525 -10.407 -2.850 1.00 0.00 C ATOM 389 O LYS A 26 3.313 -11.237 -3.262 1.00 0.00 O ATOM 390 CB LYS A 26 1.213 -11.033 -0.802 1.00 0.00 C ATOM 391 CG LYS A 26 1.705 -12.005 0.277 1.00 0.00 C ATOM 392 CD LYS A 26 1.515 -11.389 1.669 1.00 0.00 C ATOM 393 CE LYS A 26 1.402 -12.492 2.729 1.00 0.00 C ATOM 394 NZ LYS A 26 -0.033 -12.746 3.061 1.00 0.00 N ATOM 0 H LYS A 26 1.202 -8.581 -0.552 1.00 0.00 H new ATOM 0 HA LYS A 26 3.297 -10.451 -0.845 1.00 0.00 H new ATOM 0 HB2 LYS A 26 0.436 -10.390 -0.389 1.00 0.00 H new ATOM 0 HB3 LYS A 26 0.762 -11.592 -1.621 1.00 0.00 H new ATOM 0 HG2 LYS A 26 1.156 -12.944 0.209 1.00 0.00 H new ATOM 0 HG3 LYS A 26 2.757 -12.238 0.115 1.00 0.00 H new ATOM 0 HD2 LYS A 26 2.356 -10.736 1.903 1.00 0.00 H new ATOM 0 HD3 LYS A 26 0.618 -10.771 1.681 1.00 0.00 H new ATOM 0 HE2 LYS A 26 1.865 -13.408 2.362 1.00 0.00 H new ATOM 0 HE3 LYS A 26 1.944 -12.199 3.628 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -0.096 -13.495 3.780 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -0.463 -11.874 3.431 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -0.540 -13.046 2.204 1.00 0.00 H new ATOM 408 N GLN A 27 1.782 -9.680 -3.651 1.00 0.00 N ATOM 409 CA GLN A 27 1.833 -9.796 -5.148 1.00 0.00 C ATOM 410 C GLN A 27 3.215 -9.408 -5.685 1.00 0.00 C ATOM 411 O GLN A 27 3.727 -10.042 -6.589 1.00 0.00 O ATOM 412 CB GLN A 27 0.867 -8.805 -5.807 1.00 0.00 C ATOM 413 CG GLN A 27 -0.517 -8.859 -5.160 1.00 0.00 C ATOM 414 CD GLN A 27 -1.622 -8.661 -6.201 1.00 0.00 C ATOM 415 OE1 GLN A 27 -1.507 -7.850 -7.099 1.00 0.00 O ATOM 416 NE2 GLN A 27 -2.709 -9.373 -6.121 1.00 0.00 N ATOM 0 H GLN A 27 1.116 -8.984 -3.316 1.00 0.00 H new ATOM 0 HA GLN A 27 1.581 -10.831 -5.377 1.00 0.00 H new ATOM 0 HB2 GLN A 27 1.269 -7.795 -5.726 1.00 0.00 H new ATOM 0 HB3 GLN A 27 0.782 -9.030 -6.870 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -0.651 -9.819 -4.661 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -0.593 -8.088 -4.393 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -2.817 -10.057 -5.372 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -3.453 -9.247 -6.808 1.00 0.00 H new ATOM 425 N TYR A 28 3.779 -8.363 -5.130 1.00 0.00 N ATOM 426 CA TYR A 28 5.105 -7.844 -5.546 1.00 0.00 C ATOM 427 C TYR A 28 6.231 -8.621 -4.847 1.00 0.00 C ATOM 428 O TYR A 28 6.571 -9.695 -5.310 1.00 0.00 O ATOM 429 CB TYR A 28 5.045 -6.345 -5.222 1.00 0.00 C ATOM 430 CG TYR A 28 3.996 -5.673 -6.082 1.00 0.00 C ATOM 431 CD1 TYR A 28 4.097 -5.714 -7.477 1.00 0.00 C ATOM 432 CD2 TYR A 28 2.922 -5.003 -5.487 1.00 0.00 C ATOM 433 CE1 TYR A 28 3.133 -5.091 -8.275 1.00 0.00 C ATOM 434 CE2 TYR A 28 1.959 -4.380 -6.286 1.00 0.00 C ATOM 435 CZ TYR A 28 2.061 -4.421 -7.678 1.00 0.00 C ATOM 436 OH TYR A 28 1.101 -3.801 -8.451 1.00 0.00 O ATOM 0 H TYR A 28 3.349 -7.831 -4.373 1.00 0.00 H new ATOM 0 HA TYR A 28 5.329 -7.979 -6.604 1.00 0.00 H new ATOM 0 HB2 TYR A 28 4.810 -6.201 -4.167 1.00 0.00 H new ATOM 0 HB3 TYR A 28 6.019 -5.887 -5.397 1.00 0.00 H new ATOM 0 HD1 TYR A 28 4.925 -6.230 -7.940 1.00 0.00 H new ATOM 0 HD2 TYR A 28 2.837 -4.967 -4.411 1.00 0.00 H new ATOM 0 HE1 TYR A 28 3.216 -5.127 -9.351 1.00 0.00 H new ATOM 0 HE2 TYR A 28 1.131 -3.864 -5.824 1.00 0.00 H new ATOM 0 HH TYR A 28 1.010 -4.276 -9.303 1.00 0.00 H new ATOM 446 N ARG A 29 6.792 -8.113 -3.770 1.00 0.00 N ATOM 447 CA ARG A 29 7.892 -8.805 -3.027 1.00 0.00 C ATOM 448 C ARG A 29 8.054 -8.235 -1.608 1.00 0.00 C ATOM 449 O ARG A 29 9.157 -8.092 -1.102 1.00 0.00 O ATOM 450 CB ARG A 29 9.205 -8.733 -3.825 1.00 0.00 C ATOM 451 CG ARG A 29 9.428 -10.026 -4.611 1.00 0.00 C ATOM 452 CD ARG A 29 10.851 -10.051 -5.177 1.00 0.00 C ATOM 453 NE ARG A 29 11.770 -10.760 -4.238 1.00 0.00 N ATOM 454 CZ ARG A 29 12.447 -11.800 -4.645 1.00 0.00 C ATOM 455 NH1 ARG A 29 13.598 -11.626 -5.243 1.00 0.00 N ATOM 456 NH2 ARG A 29 11.972 -13.004 -4.451 1.00 0.00 N ATOM 0 H ARG A 29 6.520 -7.217 -3.365 1.00 0.00 H new ATOM 0 HA ARG A 29 7.624 -9.856 -2.917 1.00 0.00 H new ATOM 0 HB2 ARG A 29 9.175 -7.885 -4.510 1.00 0.00 H new ATOM 0 HB3 ARG A 29 10.041 -8.565 -3.146 1.00 0.00 H new ATOM 0 HG2 ARG A 29 9.269 -10.888 -3.963 1.00 0.00 H new ATOM 0 HG3 ARG A 29 8.703 -10.099 -5.422 1.00 0.00 H new ATOM 0 HD2 ARG A 29 10.855 -10.549 -6.146 1.00 0.00 H new ATOM 0 HD3 ARG A 29 11.202 -9.032 -5.341 1.00 0.00 H new ATOM 0 HE ARG A 29 11.869 -10.432 -3.277 1.00 0.00 H new ATOM 0 HH11 ARG A 29 13.960 -10.684 -5.388 1.00 0.00 H new ATOM 0 HH12 ARG A 29 14.133 -12.433 -5.564 1.00 0.00 H new ATOM 0 HH21 ARG A 29 11.075 -13.129 -3.983 1.00 0.00 H new ATOM 0 HH22 ARG A 29 12.499 -13.817 -4.768 1.00 0.00 H new ATOM 470 N VAL A 30 6.953 -7.926 -0.971 1.00 0.00 N ATOM 471 CA VAL A 30 6.967 -7.375 0.415 1.00 0.00 C ATOM 472 C VAL A 30 5.957 -8.195 1.241 1.00 0.00 C ATOM 473 O VAL A 30 5.059 -7.688 1.885 1.00 0.00 O ATOM 474 CB VAL A 30 6.707 -5.852 0.390 1.00 0.00 C ATOM 475 CG1 VAL A 30 7.398 -5.160 -0.784 1.00 0.00 C ATOM 476 CG2 VAL A 30 5.233 -5.504 0.255 1.00 0.00 C ATOM 0 H VAL A 30 6.020 -8.037 -1.367 1.00 0.00 H new ATOM 0 HA VAL A 30 7.941 -7.473 0.894 1.00 0.00 H new ATOM 0 HB VAL A 30 7.103 -5.507 1.345 1.00 0.00 H new ATOM 0 HG11 VAL A 30 7.183 -4.092 -0.755 1.00 0.00 H new ATOM 0 HG12 VAL A 30 8.475 -5.315 -0.715 1.00 0.00 H new ATOM 0 HG13 VAL A 30 7.030 -5.578 -1.721 1.00 0.00 H new ATOM 0 HG21 VAL A 30 5.115 -4.421 0.243 1.00 0.00 H new ATOM 0 HG22 VAL A 30 4.844 -5.922 -0.674 1.00 0.00 H new ATOM 0 HG23 VAL A 30 4.682 -5.920 1.099 1.00 0.00 H new ATOM 486 N SER A 31 6.136 -9.496 1.191 1.00 0.00 N ATOM 487 CA SER A 31 5.293 -10.514 1.897 1.00 0.00 C ATOM 488 C SER A 31 4.958 -10.130 3.350 1.00 0.00 C ATOM 489 O SER A 31 3.875 -10.435 3.821 1.00 0.00 O ATOM 490 CB SER A 31 6.014 -11.869 1.811 1.00 0.00 C ATOM 491 OG SER A 31 5.328 -12.873 2.555 1.00 0.00 O ATOM 0 H SER A 31 6.889 -9.918 0.648 1.00 0.00 H new ATOM 0 HA SER A 31 4.324 -10.570 1.401 1.00 0.00 H new ATOM 0 HB2 SER A 31 6.091 -12.176 0.768 1.00 0.00 H new ATOM 0 HB3 SER A 31 7.031 -11.766 2.189 1.00 0.00 H new ATOM 0 HG SER A 31 5.810 -13.723 2.479 1.00 0.00 H new ATOM 497 N ASP A 32 5.864 -9.474 4.032 1.00 0.00 N ATOM 498 CA ASP A 32 5.635 -9.048 5.452 1.00 0.00 C ATOM 499 C ASP A 32 6.565 -7.914 5.893 1.00 0.00 C ATOM 500 O ASP A 32 6.118 -7.009 6.573 1.00 0.00 O ATOM 501 CB ASP A 32 5.801 -10.235 6.404 1.00 0.00 C ATOM 502 CG ASP A 32 4.528 -10.412 7.239 1.00 0.00 C ATOM 503 OD1 ASP A 32 4.362 -9.662 8.189 1.00 0.00 O ATOM 504 OD2 ASP A 32 3.741 -11.288 6.920 1.00 0.00 O ATOM 0 H ASP A 32 6.775 -9.209 3.657 1.00 0.00 H new ATOM 0 HA ASP A 32 4.613 -8.672 5.495 1.00 0.00 H new ATOM 0 HB2 ASP A 32 6.004 -11.143 5.836 1.00 0.00 H new ATOM 0 HB3 ASP A 32 6.657 -10.071 7.059 1.00 0.00 H new ATOM 509 N LYS A 33 7.818 -7.981 5.507 1.00 0.00 N ATOM 510 CA LYS A 33 8.857 -6.959 5.848 1.00 0.00 C ATOM 511 C LYS A 33 8.291 -5.540 5.708 1.00 0.00 C ATOM 512 O LYS A 33 8.271 -4.801 6.674 1.00 0.00 O ATOM 513 CB LYS A 33 10.037 -7.127 4.892 1.00 0.00 C ATOM 514 CG LYS A 33 10.741 -8.470 5.115 1.00 0.00 C ATOM 515 CD LYS A 33 10.989 -9.136 3.759 1.00 0.00 C ATOM 516 CE LYS A 33 12.440 -8.907 3.321 1.00 0.00 C ATOM 517 NZ LYS A 33 12.569 -9.122 1.851 1.00 0.00 N ATOM 0 H LYS A 33 8.179 -8.747 4.938 1.00 0.00 H new ATOM 0 HA LYS A 33 9.175 -7.103 6.881 1.00 0.00 H new ATOM 0 HB2 LYS A 33 9.686 -7.063 3.862 1.00 0.00 H new ATOM 0 HB3 LYS A 33 10.746 -6.312 5.038 1.00 0.00 H new ATOM 0 HG2 LYS A 33 11.685 -8.317 5.637 1.00 0.00 H new ATOM 0 HG3 LYS A 33 10.129 -9.116 5.745 1.00 0.00 H new ATOM 0 HD2 LYS A 33 10.785 -10.205 3.827 1.00 0.00 H new ATOM 0 HD3 LYS A 33 10.307 -8.728 3.014 1.00 0.00 H new ATOM 0 HE2 LYS A 33 12.750 -7.894 3.577 1.00 0.00 H new ATOM 0 HE3 LYS A 33 13.102 -9.588 3.856 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 13.556 -8.965 1.562 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 12.291 -10.096 1.617 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 11.950 -8.455 1.347 1.00 0.00 H new ATOM 531 N THR A 34 7.832 -5.181 4.527 1.00 0.00 N ATOM 532 CA THR A 34 7.251 -3.822 4.304 1.00 0.00 C ATOM 533 C THR A 34 5.786 -3.800 4.755 1.00 0.00 C ATOM 534 O THR A 34 5.294 -2.721 5.010 1.00 0.00 O ATOM 535 CB THR A 34 7.394 -3.369 2.837 1.00 0.00 C ATOM 536 OG1 THR A 34 8.215 -2.212 2.791 1.00 0.00 O ATOM 537 CG2 THR A 34 6.044 -3.046 2.174 1.00 0.00 C ATOM 0 H THR A 34 7.838 -5.782 3.703 1.00 0.00 H new ATOM 0 HA THR A 34 7.814 -3.109 4.907 1.00 0.00 H new ATOM 0 HB THR A 34 7.838 -4.197 2.284 1.00 0.00 H new ATOM 0 HG1 THR A 34 8.699 -2.188 1.939 1.00 0.00 H new ATOM 0 HG21 THR A 34 6.210 -2.733 1.143 1.00 0.00 H new ATOM 0 HG22 THR A 34 5.411 -3.933 2.186 1.00 0.00 H new ATOM 0 HG23 THR A 34 5.553 -2.242 2.722 1.00 0.00 H new ATOM 545 N VAL A 35 5.097 -4.919 4.853 1.00 0.00 N ATOM 546 CA VAL A 35 3.669 -4.918 5.290 1.00 0.00 C ATOM 547 C VAL A 35 3.620 -4.167 6.621 1.00 0.00 C ATOM 548 O VAL A 35 3.127 -3.065 6.653 1.00 0.00 O ATOM 549 CB VAL A 35 3.152 -6.363 5.406 1.00 0.00 C ATOM 550 CG1 VAL A 35 1.649 -6.394 5.662 1.00 0.00 C ATOM 551 CG2 VAL A 35 3.368 -7.081 4.082 1.00 0.00 C ATOM 0 H VAL A 35 5.475 -5.843 4.644 1.00 0.00 H new ATOM 0 HA VAL A 35 3.019 -4.423 4.568 1.00 0.00 H new ATOM 0 HB VAL A 35 3.689 -6.835 6.229 1.00 0.00 H new ATOM 0 HG11 VAL A 35 1.314 -7.428 5.739 1.00 0.00 H new ATOM 0 HG12 VAL A 35 1.427 -5.871 6.592 1.00 0.00 H new ATOM 0 HG13 VAL A 35 1.129 -5.905 4.838 1.00 0.00 H new ATOM 0 HG21 VAL A 35 3.003 -8.105 4.160 1.00 0.00 H new ATOM 0 HG22 VAL A 35 2.824 -6.561 3.293 1.00 0.00 H new ATOM 0 HG23 VAL A 35 4.431 -7.092 3.843 1.00 0.00 H new ATOM 561 N GLU A 36 4.129 -4.716 7.693 1.00 0.00 N ATOM 562 CA GLU A 36 4.102 -3.986 9.009 1.00 0.00 C ATOM 563 C GLU A 36 4.799 -2.607 8.921 1.00 0.00 C ATOM 564 O GLU A 36 4.375 -1.668 9.570 1.00 0.00 O ATOM 565 CB GLU A 36 4.731 -4.842 10.119 1.00 0.00 C ATOM 566 CG GLU A 36 6.062 -5.466 9.669 1.00 0.00 C ATOM 567 CD GLU A 36 7.132 -5.289 10.751 1.00 0.00 C ATOM 568 OE1 GLU A 36 7.230 -6.147 11.613 1.00 0.00 O ATOM 569 OE2 GLU A 36 7.842 -4.297 10.700 1.00 0.00 O ATOM 0 H GLU A 36 4.564 -5.638 7.720 1.00 0.00 H new ATOM 0 HA GLU A 36 3.056 -3.806 9.258 1.00 0.00 H new ATOM 0 HB2 GLU A 36 4.898 -4.227 11.003 1.00 0.00 H new ATOM 0 HB3 GLU A 36 4.037 -5.632 10.407 1.00 0.00 H new ATOM 0 HG2 GLU A 36 5.921 -6.526 9.459 1.00 0.00 H new ATOM 0 HG3 GLU A 36 6.394 -4.999 8.742 1.00 0.00 H new ATOM 576 N LYS A 37 5.845 -2.494 8.130 1.00 0.00 N ATOM 577 CA LYS A 37 6.634 -1.228 7.932 1.00 0.00 C ATOM 578 C LYS A 37 5.819 -0.104 7.264 1.00 0.00 C ATOM 579 O LYS A 37 5.761 1.017 7.741 1.00 0.00 O ATOM 580 CB LYS A 37 7.796 -1.569 6.989 1.00 0.00 C ATOM 581 CG LYS A 37 8.946 -0.572 7.130 1.00 0.00 C ATOM 582 CD LYS A 37 9.835 -0.641 5.886 1.00 0.00 C ATOM 583 CE LYS A 37 10.934 0.422 5.986 1.00 0.00 C ATOM 584 NZ LYS A 37 12.142 0.001 5.215 1.00 0.00 N ATOM 0 H LYS A 37 6.203 -3.276 7.582 1.00 0.00 H new ATOM 0 HA LYS A 37 6.951 -0.871 8.912 1.00 0.00 H new ATOM 0 HB2 LYS A 37 8.157 -2.575 7.204 1.00 0.00 H new ATOM 0 HB3 LYS A 37 7.440 -1.572 5.959 1.00 0.00 H new ATOM 0 HG2 LYS A 37 8.554 0.437 7.254 1.00 0.00 H new ATOM 0 HG3 LYS A 37 9.531 -0.799 8.021 1.00 0.00 H new ATOM 0 HD2 LYS A 37 10.280 -1.632 5.798 1.00 0.00 H new ATOM 0 HD3 LYS A 37 9.237 -0.479 4.989 1.00 0.00 H new ATOM 0 HE2 LYS A 37 10.564 1.373 5.603 1.00 0.00 H new ATOM 0 HE3 LYS A 37 11.200 0.581 7.031 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 12.987 0.097 5.814 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 12.038 -0.991 4.920 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 12.244 0.603 4.373 1.00 0.00 H new ATOM 598 N VAL A 38 5.223 -0.438 6.151 1.00 0.00 N ATOM 599 CA VAL A 38 4.398 0.482 5.314 1.00 0.00 C ATOM 600 C VAL A 38 2.919 0.469 5.720 1.00 0.00 C ATOM 601 O VAL A 38 2.302 1.519 5.685 1.00 0.00 O ATOM 602 CB VAL A 38 4.603 0.016 3.863 1.00 0.00 C ATOM 603 CG1 VAL A 38 3.839 0.864 2.853 1.00 0.00 C ATOM 604 CG2 VAL A 38 6.085 0.070 3.489 1.00 0.00 C ATOM 0 H VAL A 38 5.281 -1.380 5.764 1.00 0.00 H new ATOM 0 HA VAL A 38 4.709 1.518 5.446 1.00 0.00 H new ATOM 0 HB VAL A 38 4.222 -1.004 3.822 1.00 0.00 H new ATOM 0 HG11 VAL A 38 4.023 0.486 1.847 1.00 0.00 H new ATOM 0 HG12 VAL A 38 2.772 0.814 3.069 1.00 0.00 H new ATOM 0 HG13 VAL A 38 4.175 1.899 2.919 1.00 0.00 H new ATOM 0 HG21 VAL A 38 6.213 -0.263 2.459 1.00 0.00 H new ATOM 0 HG22 VAL A 38 6.448 1.093 3.587 1.00 0.00 H new ATOM 0 HG23 VAL A 38 6.652 -0.582 4.154 1.00 0.00 H new ATOM 614 N MET A 39 2.355 -0.664 6.092 1.00 0.00 N ATOM 615 CA MET A 39 0.910 -0.723 6.493 1.00 0.00 C ATOM 616 C MET A 39 0.663 0.164 7.713 1.00 0.00 C ATOM 617 O MET A 39 -0.349 0.839 7.766 1.00 0.00 O ATOM 618 CB MET A 39 0.446 -2.147 6.818 1.00 0.00 C ATOM 619 CG MET A 39 0.655 -3.125 5.654 1.00 0.00 C ATOM 620 SD MET A 39 -0.865 -3.285 4.687 1.00 0.00 S ATOM 621 CE MET A 39 -0.106 -4.073 3.246 1.00 0.00 C ATOM 0 H MET A 39 2.843 -1.559 6.134 1.00 0.00 H new ATOM 0 HA MET A 39 0.336 -0.367 5.638 1.00 0.00 H new ATOM 0 HB2 MET A 39 0.988 -2.509 7.692 1.00 0.00 H new ATOM 0 HB3 MET A 39 -0.611 -2.127 7.084 1.00 0.00 H new ATOM 0 HG2 MET A 39 1.465 -2.773 5.015 1.00 0.00 H new ATOM 0 HG3 MET A 39 0.954 -4.100 6.039 1.00 0.00 H new ATOM 0 HE1 MET A 39 -0.523 -3.644 2.335 1.00 0.00 H new ATOM 0 HE2 MET A 39 0.971 -3.907 3.266 1.00 0.00 H new ATOM 0 HE3 MET A 39 -0.308 -5.144 3.268 1.00 0.00 H new ATOM 631 N ALA A 40 1.579 0.157 8.658 1.00 0.00 N ATOM 632 CA ALA A 40 1.462 0.988 9.898 1.00 0.00 C ATOM 633 C ALA A 40 1.254 2.466 9.536 1.00 0.00 C ATOM 634 O ALA A 40 0.559 3.156 10.255 1.00 0.00 O ATOM 635 CB ALA A 40 2.743 0.855 10.729 1.00 0.00 C ATOM 0 H ALA A 40 2.427 -0.409 8.616 1.00 0.00 H new ATOM 0 HA ALA A 40 0.605 0.635 10.472 1.00 0.00 H new ATOM 0 HB1 ALA A 40 2.656 1.461 11.631 1.00 0.00 H new ATOM 0 HB2 ALA A 40 2.891 -0.189 11.006 1.00 0.00 H new ATOM 0 HB3 ALA A 40 3.595 1.199 10.142 1.00 0.00 H new ATOM 641 N VAL A 41 1.835 2.930 8.446 1.00 0.00 N ATOM 642 CA VAL A 41 1.702 4.347 7.990 1.00 0.00 C ATOM 643 C VAL A 41 0.407 4.484 7.173 1.00 0.00 C ATOM 644 O VAL A 41 -0.310 5.448 7.358 1.00 0.00 O ATOM 645 CB VAL A 41 3.000 4.712 7.234 1.00 0.00 C ATOM 646 CG1 VAL A 41 2.789 5.014 5.752 1.00 0.00 C ATOM 647 CG2 VAL A 41 3.673 5.914 7.903 1.00 0.00 C ATOM 0 H VAL A 41 2.417 2.356 7.836 1.00 0.00 H new ATOM 0 HA VAL A 41 1.603 5.060 8.809 1.00 0.00 H new ATOM 0 HB VAL A 41 3.637 3.829 7.287 1.00 0.00 H new ATOM 0 HG11 VAL A 41 3.745 5.261 5.291 1.00 0.00 H new ATOM 0 HG12 VAL A 41 2.364 4.139 5.259 1.00 0.00 H new ATOM 0 HG13 VAL A 41 2.106 5.857 5.646 1.00 0.00 H new ATOM 0 HG21 VAL A 41 4.587 6.165 7.365 1.00 0.00 H new ATOM 0 HG22 VAL A 41 2.995 6.767 7.885 1.00 0.00 H new ATOM 0 HG23 VAL A 41 3.917 5.666 8.936 1.00 0.00 H new ATOM 657 N VAL A 42 0.086 3.557 6.297 1.00 0.00 N ATOM 658 CA VAL A 42 -1.176 3.657 5.492 1.00 0.00 C ATOM 659 C VAL A 42 -2.369 3.698 6.456 1.00 0.00 C ATOM 660 O VAL A 42 -3.273 4.494 6.263 1.00 0.00 O ATOM 661 CB VAL A 42 -1.318 2.468 4.526 1.00 0.00 C ATOM 662 CG1 VAL A 42 -2.554 2.639 3.639 1.00 0.00 C ATOM 663 CG2 VAL A 42 -0.090 2.365 3.617 1.00 0.00 C ATOM 0 H VAL A 42 0.650 2.729 6.105 1.00 0.00 H new ATOM 0 HA VAL A 42 -1.144 4.566 4.891 1.00 0.00 H new ATOM 0 HB VAL A 42 -1.414 1.565 5.128 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -2.637 1.788 2.963 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -3.445 2.694 4.264 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -2.461 3.556 3.058 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -0.208 1.518 2.941 1.00 0.00 H new ATOM 0 HG22 VAL A 42 0.011 3.282 3.037 1.00 0.00 H new ATOM 0 HG23 VAL A 42 0.802 2.221 4.226 1.00 0.00 H new ATOM 673 N ARG A 43 -2.365 2.858 7.469 1.00 0.00 N ATOM 674 CA ARG A 43 -3.463 2.810 8.463 1.00 0.00 C ATOM 675 C ARG A 43 -3.339 3.917 9.527 1.00 0.00 C ATOM 676 O ARG A 43 -4.330 4.265 10.141 1.00 0.00 O ATOM 677 CB ARG A 43 -3.486 1.407 9.076 1.00 0.00 C ATOM 678 CG ARG A 43 -2.370 1.223 10.113 1.00 0.00 C ATOM 679 CD ARG A 43 -2.617 -0.036 10.947 1.00 0.00 C ATOM 680 NE ARG A 43 -3.910 0.084 11.686 1.00 0.00 N ATOM 681 CZ ARG A 43 -4.809 -0.860 11.591 1.00 0.00 C ATOM 682 NH1 ARG A 43 -4.649 -1.969 12.266 1.00 0.00 N ATOM 683 NH2 ARG A 43 -5.859 -0.692 10.827 1.00 0.00 N ATOM 0 H ARG A 43 -1.617 2.187 7.643 1.00 0.00 H new ATOM 0 HA ARG A 43 -4.414 3.005 7.967 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -4.453 1.231 9.547 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -3.376 0.663 8.287 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -1.406 1.150 9.610 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -2.324 2.095 10.765 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -2.639 -0.912 10.299 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -1.798 -0.181 11.652 1.00 0.00 H new ATOM 0 HE ARG A 43 -4.091 0.904 12.265 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -3.828 -2.091 12.860 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -5.345 -2.712 12.199 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -5.976 0.176 10.305 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -6.560 -1.430 10.754 1.00 0.00 H new ATOM 697 N GLU A 44 -2.156 4.456 9.730 1.00 0.00 N ATOM 698 CA GLU A 44 -1.913 5.542 10.730 1.00 0.00 C ATOM 699 C GLU A 44 -2.616 6.795 10.199 1.00 0.00 C ATOM 700 O GLU A 44 -3.340 7.462 10.916 1.00 0.00 O ATOM 701 CB GLU A 44 -0.391 5.732 10.890 1.00 0.00 C ATOM 702 CG GLU A 44 0.051 7.193 11.068 1.00 0.00 C ATOM 703 CD GLU A 44 -0.244 7.715 12.482 1.00 0.00 C ATOM 704 OE1 GLU A 44 0.364 7.220 13.418 1.00 0.00 O ATOM 705 OE2 GLU A 44 -1.074 8.603 12.605 1.00 0.00 O ATOM 0 H GLU A 44 -1.319 4.173 9.221 1.00 0.00 H new ATOM 0 HA GLU A 44 -2.309 5.308 11.718 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -0.054 5.156 11.751 1.00 0.00 H new ATOM 0 HB3 GLU A 44 0.109 5.318 10.014 1.00 0.00 H new ATOM 0 HG2 GLU A 44 1.119 7.276 10.866 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -0.461 7.818 10.337 1.00 0.00 H new ATOM 712 N HIS A 45 -2.394 7.085 8.941 1.00 0.00 N ATOM 713 CA HIS A 45 -3.003 8.262 8.266 1.00 0.00 C ATOM 714 C HIS A 45 -4.386 7.894 7.701 1.00 0.00 C ATOM 715 O HIS A 45 -5.178 8.773 7.415 1.00 0.00 O ATOM 716 CB HIS A 45 -2.034 8.655 7.153 1.00 0.00 C ATOM 717 CG HIS A 45 -0.678 8.940 7.748 1.00 0.00 C ATOM 718 ND1 HIS A 45 -0.405 10.056 8.522 1.00 0.00 N ATOM 719 CD2 HIS A 45 0.495 8.232 7.697 1.00 0.00 C ATOM 720 CE1 HIS A 45 0.885 9.979 8.898 1.00 0.00 C ATOM 721 NE2 HIS A 45 1.483 8.887 8.422 1.00 0.00 N ATOM 0 H HIS A 45 -1.791 6.528 8.335 1.00 0.00 H new ATOM 0 HA HIS A 45 -3.159 9.092 8.955 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -1.960 7.852 6.420 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -2.405 9.535 6.627 1.00 0.00 H new ATOM 0 HD1 HIS A 45 -1.061 10.799 8.763 1.00 0.00 H new ATOM 0 HD2 HIS A 45 0.631 7.300 7.169 1.00 0.00 H new ATOM 0 HE1 HIS A 45 1.378 10.716 9.514 1.00 0.00 H new ATOM 729 N ASN A 46 -4.658 6.612 7.545 1.00 0.00 N ATOM 730 CA ASN A 46 -5.948 6.077 7.008 1.00 0.00 C ATOM 731 C ASN A 46 -6.079 6.447 5.526 1.00 0.00 C ATOM 732 O ASN A 46 -7.135 6.804 5.025 1.00 0.00 O ATOM 733 CB ASN A 46 -7.112 6.639 7.820 1.00 0.00 C ATOM 734 CG ASN A 46 -8.316 5.686 7.837 1.00 0.00 C ATOM 735 OD1 ASN A 46 -8.460 4.810 7.004 1.00 0.00 O ATOM 736 ND2 ASN A 46 -9.215 5.819 8.774 1.00 0.00 N ATOM 0 H ASN A 46 -3.991 5.878 7.785 1.00 0.00 H new ATOM 0 HA ASN A 46 -5.964 4.990 7.093 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -6.784 6.826 8.842 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -7.415 7.599 7.402 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -10.021 5.195 8.800 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -9.111 6.547 9.481 1.00 0.00 H new ATOM 743 N TYR A 47 -4.969 6.352 4.841 1.00 0.00 N ATOM 744 CA TYR A 47 -4.881 6.666 3.385 1.00 0.00 C ATOM 745 C TYR A 47 -5.629 5.610 2.559 1.00 0.00 C ATOM 746 O TYR A 47 -5.415 4.418 2.711 1.00 0.00 O ATOM 747 CB TYR A 47 -3.403 6.724 2.988 1.00 0.00 C ATOM 748 CG TYR A 47 -3.260 7.133 1.544 1.00 0.00 C ATOM 749 CD1 TYR A 47 -3.728 8.379 1.115 1.00 0.00 C ATOM 750 CD2 TYR A 47 -2.654 6.259 0.639 1.00 0.00 C ATOM 751 CE1 TYR A 47 -3.585 8.746 -0.224 1.00 0.00 C ATOM 752 CE2 TYR A 47 -2.511 6.627 -0.703 1.00 0.00 C ATOM 753 CZ TYR A 47 -2.978 7.874 -1.134 1.00 0.00 C ATOM 754 OH TYR A 47 -2.835 8.245 -2.454 1.00 0.00 O ATOM 0 H TYR A 47 -4.083 6.057 5.251 1.00 0.00 H new ATOM 0 HA TYR A 47 -5.350 7.629 3.185 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -2.876 7.433 3.627 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -2.940 5.750 3.144 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -4.197 9.053 1.816 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -2.295 5.298 0.976 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -3.945 9.708 -0.559 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -2.042 5.952 -1.404 1.00 0.00 H new ATOM 0 HH TYR A 47 -2.392 7.525 -2.950 1.00 0.00 H new ATOM 764 N HIS A 48 -6.501 6.073 1.695 1.00 0.00 N ATOM 765 CA HIS A 48 -7.311 5.172 0.815 1.00 0.00 C ATOM 766 C HIS A 48 -6.484 4.717 -0.401 1.00 0.00 C ATOM 767 O HIS A 48 -5.651 5.465 -0.889 1.00 0.00 O ATOM 768 CB HIS A 48 -8.578 5.903 0.351 1.00 0.00 C ATOM 769 CG HIS A 48 -9.498 6.126 1.524 1.00 0.00 C ATOM 770 ND1 HIS A 48 -10.490 5.222 1.877 1.00 0.00 N ATOM 771 CD2 HIS A 48 -9.588 7.149 2.438 1.00 0.00 C ATOM 772 CE1 HIS A 48 -11.124 5.713 2.955 1.00 0.00 C ATOM 773 NE2 HIS A 48 -10.616 6.886 3.339 1.00 0.00 N ATOM 0 H HIS A 48 -6.690 7.066 1.560 1.00 0.00 H new ATOM 0 HA HIS A 48 -7.596 4.288 1.385 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -8.312 6.859 -0.101 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -9.086 5.318 -0.415 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -8.956 8.025 2.454 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -11.946 5.218 3.451 1.00 0.00 H new ATOM 0 HE2 HIS A 48 -10.916 7.465 4.123 1.00 0.00 H new ATOM 781 N PRO A 49 -6.726 3.505 -0.862 1.00 0.00 N ATOM 782 CA PRO A 49 -6.007 2.917 -2.029 1.00 0.00 C ATOM 783 C PRO A 49 -6.444 3.534 -3.369 1.00 0.00 C ATOM 784 O PRO A 49 -7.596 3.900 -3.549 1.00 0.00 O ATOM 785 CB PRO A 49 -6.352 1.429 -1.948 1.00 0.00 C ATOM 786 CG PRO A 49 -7.675 1.335 -1.177 1.00 0.00 C ATOM 787 CD PRO A 49 -7.739 2.577 -0.284 1.00 0.00 C ATOM 0 HA PRO A 49 -4.935 3.109 -1.991 1.00 0.00 H new ATOM 0 HB2 PRO A 49 -6.451 0.998 -2.944 1.00 0.00 H new ATOM 0 HB3 PRO A 49 -5.564 0.874 -1.438 1.00 0.00 H new ATOM 0 HG2 PRO A 49 -8.523 1.304 -1.861 1.00 0.00 H new ATOM 0 HG3 PRO A 49 -7.714 0.424 -0.580 1.00 0.00 H new ATOM 0 HD2 PRO A 49 -8.734 3.021 -0.292 1.00 0.00 H new ATOM 0 HD3 PRO A 49 -7.508 2.333 0.753 1.00 0.00 H new ATOM 795 N ASN A 50 -5.511 3.637 -4.293 1.00 0.00 N ATOM 796 CA ASN A 50 -5.786 4.214 -5.650 1.00 0.00 C ATOM 797 C ASN A 50 -6.799 3.340 -6.408 1.00 0.00 C ATOM 798 O ASN A 50 -6.839 2.134 -6.225 1.00 0.00 O ATOM 799 CB ASN A 50 -4.483 4.303 -6.461 1.00 0.00 C ATOM 800 CG ASN A 50 -4.538 5.436 -7.497 1.00 0.00 C ATOM 801 OD1 ASN A 50 -5.546 5.672 -8.135 1.00 0.00 O ATOM 802 ND2 ASN A 50 -3.478 6.168 -7.708 1.00 0.00 N ATOM 0 H ASN A 50 -4.546 3.336 -4.156 1.00 0.00 H new ATOM 0 HA ASN A 50 -6.201 5.213 -5.521 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -3.644 4.468 -5.785 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -4.303 3.355 -6.967 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -3.506 6.920 -8.397 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -2.621 5.988 -7.184 1.00 0.00 H new ATOM 809 N ALA A 51 -7.602 3.954 -7.247 1.00 0.00 N ATOM 810 CA ALA A 51 -8.635 3.246 -8.052 1.00 0.00 C ATOM 811 C ALA A 51 -8.022 2.179 -8.975 1.00 0.00 C ATOM 812 O ALA A 51 -6.831 2.159 -9.237 1.00 0.00 O ATOM 813 CB ALA A 51 -9.426 4.261 -8.886 1.00 0.00 C ATOM 0 H ALA A 51 -7.576 4.961 -7.408 1.00 0.00 H new ATOM 0 HA ALA A 51 -9.300 2.734 -7.356 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -10.181 3.739 -9.474 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -9.913 4.976 -8.223 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -8.747 4.790 -9.555 1.00 0.00 H new ATOM 819 N VAL A 52 -8.882 1.309 -9.450 1.00 0.00 N ATOM 820 CA VAL A 52 -8.542 0.173 -10.368 1.00 0.00 C ATOM 821 C VAL A 52 -7.650 -0.855 -9.656 1.00 0.00 C ATOM 822 O VAL A 52 -6.479 -0.621 -9.403 1.00 0.00 O ATOM 823 CB VAL A 52 -7.855 0.685 -11.642 1.00 0.00 C ATOM 824 CG1 VAL A 52 -7.591 -0.469 -12.617 1.00 0.00 C ATOM 825 CG2 VAL A 52 -8.726 1.736 -12.339 1.00 0.00 C ATOM 0 H VAL A 52 -9.875 1.346 -9.220 1.00 0.00 H new ATOM 0 HA VAL A 52 -9.473 -0.317 -10.654 1.00 0.00 H new ATOM 0 HB VAL A 52 -6.906 1.135 -11.349 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -7.104 -0.084 -13.513 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -6.945 -1.207 -12.141 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -8.536 -0.937 -12.891 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -8.222 2.087 -13.240 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -9.685 1.293 -12.609 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -8.891 2.577 -11.665 1.00 0.00 H new ATOM 835 N ALA A 53 -8.216 -1.995 -9.346 1.00 0.00 N ATOM 836 CA ALA A 53 -7.466 -3.091 -8.657 1.00 0.00 C ATOM 837 C ALA A 53 -6.780 -3.978 -9.714 1.00 0.00 C ATOM 838 O ALA A 53 -6.537 -3.520 -10.820 1.00 0.00 O ATOM 839 CB ALA A 53 -8.455 -3.887 -7.797 1.00 0.00 C ATOM 0 H ALA A 53 -9.191 -2.217 -9.547 1.00 0.00 H new ATOM 0 HA ALA A 53 -6.688 -2.689 -8.007 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -7.927 -4.692 -7.286 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -8.910 -3.226 -7.060 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -9.232 -4.310 -8.434 1.00 0.00 H new ATOM 845 N ALA A 54 -6.465 -5.218 -9.395 1.00 0.00 N ATOM 846 CA ALA A 54 -5.799 -6.141 -10.360 1.00 0.00 C ATOM 847 C ALA A 54 -6.715 -6.347 -11.576 1.00 0.00 C ATOM 848 O ALA A 54 -6.339 -6.001 -12.683 1.00 0.00 O ATOM 849 CB ALA A 54 -5.497 -7.486 -9.689 1.00 0.00 C ATOM 0 H ALA A 54 -6.650 -5.632 -8.481 1.00 0.00 H new ATOM 0 HA ALA A 54 -4.856 -5.703 -10.687 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -5.011 -8.149 -10.405 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -4.837 -7.327 -8.836 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -6.428 -7.940 -9.348 1.00 0.00 H new ATOM 855 N GLY A 55 -7.892 -6.899 -11.359 1.00 0.00 N ATOM 856 CA GLY A 55 -8.870 -7.147 -12.461 1.00 0.00 C ATOM 857 C GLY A 55 -10.299 -7.004 -11.928 1.00 0.00 C ATOM 858 O GLY A 55 -10.791 -5.897 -11.792 1.00 0.00 O ATOM 0 H GLY A 55 -8.217 -7.193 -10.438 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -8.703 -6.440 -13.274 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -8.723 -8.146 -12.872 1.00 0.00 H new ATOM 862 N LEU A 56 -10.946 -8.110 -11.637 1.00 0.00 N ATOM 863 CA LEU A 56 -12.348 -8.106 -11.113 1.00 0.00 C ATOM 864 C LEU A 56 -12.380 -8.065 -9.581 1.00 0.00 C ATOM 865 O LEU A 56 -12.639 -7.025 -9.003 1.00 0.00 O ATOM 866 CB LEU A 56 -13.088 -9.339 -11.654 1.00 0.00 C ATOM 867 CG LEU A 56 -14.335 -8.895 -12.419 1.00 0.00 C ATOM 868 CD1 LEU A 56 -14.820 -10.034 -13.318 1.00 0.00 C ATOM 869 CD2 LEU A 56 -15.448 -8.515 -11.435 1.00 0.00 C ATOM 0 H LEU A 56 -10.546 -9.042 -11.745 1.00 0.00 H new ATOM 0 HA LEU A 56 -12.852 -7.203 -11.458 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -12.431 -9.911 -12.310 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -13.369 -9.997 -10.832 1.00 0.00 H new ATOM 0 HG LEU A 56 -14.085 -8.028 -13.030 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -15.709 -9.715 -13.862 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -14.035 -10.297 -14.027 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -15.062 -10.903 -12.706 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -16.332 -8.200 -11.990 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -15.696 -9.377 -10.816 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -15.108 -7.697 -10.799 1.00 0.00 H new ATOM 881 N ARG A 57 -12.124 -9.180 -8.944 1.00 0.00 N ATOM 882 CA ARG A 57 -12.124 -9.282 -7.457 1.00 0.00 C ATOM 883 C ARG A 57 -10.934 -10.151 -7.047 1.00 0.00 C ATOM 884 O ARG A 57 -10.957 -11.359 -7.210 1.00 0.00 O ATOM 885 CB ARG A 57 -13.441 -9.909 -6.985 1.00 0.00 C ATOM 886 CG ARG A 57 -14.622 -9.029 -7.403 1.00 0.00 C ATOM 887 CD ARG A 57 -15.791 -9.222 -6.436 1.00 0.00 C ATOM 888 NE ARG A 57 -16.759 -8.098 -6.598 1.00 0.00 N ATOM 889 CZ ARG A 57 -17.675 -7.893 -5.691 1.00 0.00 C ATOM 890 NH1 ARG A 57 -17.389 -7.179 -4.633 1.00 0.00 N ATOM 891 NH2 ARG A 57 -18.869 -8.405 -5.855 1.00 0.00 N ATOM 0 H ARG A 57 -11.907 -10.057 -9.417 1.00 0.00 H new ATOM 0 HA ARG A 57 -12.036 -8.297 -7.000 1.00 0.00 H new ATOM 0 HB2 ARG A 57 -13.552 -10.906 -7.411 1.00 0.00 H new ATOM 0 HB3 ARG A 57 -13.430 -10.025 -5.901 1.00 0.00 H new ATOM 0 HG2 ARG A 57 -14.319 -7.982 -7.415 1.00 0.00 H new ATOM 0 HG3 ARG A 57 -14.933 -9.282 -8.417 1.00 0.00 H new ATOM 0 HD2 ARG A 57 -16.286 -10.173 -6.631 1.00 0.00 H new ATOM 0 HD3 ARG A 57 -15.426 -9.257 -5.409 1.00 0.00 H new ATOM 0 HE ARG A 57 -16.705 -7.491 -7.416 1.00 0.00 H new ATOM 0 HH11 ARG A 57 -16.455 -6.786 -4.520 1.00 0.00 H new ATOM 0 HH12 ARG A 57 -18.100 -7.015 -3.921 1.00 0.00 H new ATOM 0 HH21 ARG A 57 -19.077 -8.959 -6.686 1.00 0.00 H new ATOM 0 HH22 ARG A 57 -19.591 -8.250 -5.152 1.00 0.00 H new ATOM 905 N LEU A 58 -9.909 -9.515 -6.528 1.00 0.00 N ATOM 906 CA LEU A 58 -8.654 -10.191 -6.075 1.00 0.00 C ATOM 907 C LEU A 58 -8.013 -10.913 -7.271 1.00 0.00 C ATOM 908 O LEU A 58 -8.249 -12.086 -7.505 1.00 0.00 O ATOM 909 CB LEU A 58 -8.945 -11.151 -4.910 1.00 0.00 C ATOM 910 CG LEU A 58 -7.936 -10.919 -3.781 1.00 0.00 C ATOM 911 CD1 LEU A 58 -8.422 -11.618 -2.509 1.00 0.00 C ATOM 912 CD2 LEU A 58 -6.568 -11.485 -4.178 1.00 0.00 C ATOM 0 H LEU A 58 -9.895 -8.504 -6.395 1.00 0.00 H new ATOM 0 HA LEU A 58 -7.948 -9.449 -5.702 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -9.959 -10.994 -4.542 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -8.888 -12.183 -5.255 1.00 0.00 H new ATOM 0 HG LEU A 58 -7.844 -9.848 -3.600 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -7.704 -11.453 -1.706 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -9.391 -11.212 -2.218 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -8.518 -12.688 -2.696 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -5.856 -11.316 -3.370 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -6.657 -12.555 -4.365 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -6.216 -10.987 -5.081 1.00 0.00 H new ATOM 924 N GLN A 59 -7.211 -10.178 -8.014 1.00 0.00 N ATOM 925 CA GLN A 59 -6.490 -10.673 -9.228 1.00 0.00 C ATOM 926 C GLN A 59 -7.473 -10.760 -10.411 1.00 0.00 C ATOM 927 O GLN A 59 -8.310 -11.654 -10.449 1.00 0.00 O ATOM 928 CB GLN A 59 -5.797 -12.012 -8.933 1.00 0.00 C ATOM 929 CG GLN A 59 -4.517 -12.144 -9.764 1.00 0.00 C ATOM 930 CD GLN A 59 -3.700 -13.342 -9.271 1.00 0.00 C ATOM 931 OE1 GLN A 59 -2.616 -13.185 -8.743 1.00 0.00 O ATOM 932 NE2 GLN A 59 -4.169 -14.553 -9.419 1.00 0.00 N ATOM 0 H GLN A 59 -7.021 -9.197 -7.809 1.00 0.00 H new ATOM 0 HA GLN A 59 -5.704 -9.971 -9.505 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -5.558 -12.079 -7.872 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -6.473 -12.837 -9.160 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -4.768 -12.272 -10.817 1.00 0.00 H new ATOM 0 HG3 GLN A 59 -3.926 -11.232 -9.685 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -5.077 -14.698 -9.860 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -3.627 -15.353 -9.093 1.00 0.00 H new TER 941 GLN A 59