USER MOD reduce.3.24.130724 H: found=0, std=0, add=436, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 436 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 24 THR OG1 : rot -51:sc= -1 USER MOD Set 1.2: A 60 SER OG : rot 180:sc= 0 USER MOD Single : A 1 ARG N :NH3+ 179:sc= -2.58 (180deg=-2.61) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= -0.0996 K(o=-0.1,f=-1) USER MOD Single : A 12 LYS NZ :NH3+ -147:sc= -3.48! (180deg=-4.43!) USER MOD Single : A 16 SER OG : rot 180:sc= -0.203 USER MOD Single : A 21 ASN : amide:sc= -0.168 K(o=-0.17,f=-1.2!) USER MOD Single : A 22 ASN :FLIP amide:sc= -1.63 F(o=-2.8,f=-1.6) USER MOD Single : A 26 ASN : amide:sc= -0.0229 K(o=-0.023,f=-0.99) USER MOD Single : A 27 HIS : no HD1:sc= -0.121 X(o=-0.12,f=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot -100:sc= -0.101 USER MOD Single : A 46 TYR OH : rot -28:sc= 0.291 USER MOD Single : A 49 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 54 THR OG1 : rot -129:sc= -0.538 USER MOD Single : A 62 THR OG1 : rot -120:sc= -0.3 USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 6.502 -11.983 -2.724 1.00 0.00 N ATOM 2 CA ARG A 1 7.299 -11.464 -1.583 1.00 0.00 C ATOM 3 C ARG A 1 6.592 -10.294 -0.904 1.00 0.00 C ATOM 4 O ARG A 1 6.103 -9.382 -1.570 1.00 0.00 O ATOM 5 CB ARG A 1 8.671 -11.024 -2.103 1.00 0.00 C ATOM 6 CG ARG A 1 9.836 -11.601 -1.313 1.00 0.00 C ATOM 7 CD ARG A 1 10.968 -12.043 -2.227 1.00 0.00 C ATOM 8 NE ARG A 1 11.847 -10.932 -2.588 1.00 0.00 N ATOM 9 CZ ARG A 1 12.624 -10.290 -1.720 1.00 0.00 C ATOM 10 NH1 ARG A 1 12.634 -10.642 -0.441 1.00 0.00 N ATOM 11 NH2 ARG A 1 13.395 -9.293 -2.132 1.00 0.00 N ATOM 0 H1 ARG A 1 7.014 -12.766 -3.177 1.00 0.00 H new ATOM 0 H2 ARG A 1 5.582 -12.324 -2.378 1.00 0.00 H new ATOM 0 H3 ARG A 1 6.351 -11.222 -3.416 1.00 0.00 H new ATOM 0 HA ARG A 1 7.416 -12.253 -0.840 1.00 0.00 H new ATOM 0 HB2 ARG A 1 8.767 -11.323 -3.147 1.00 0.00 H new ATOM 0 HB3 ARG A 1 8.728 -9.936 -2.076 1.00 0.00 H new ATOM 0 HG2 ARG A 1 10.205 -10.854 -0.611 1.00 0.00 H new ATOM 0 HG3 ARG A 1 9.491 -12.450 -0.723 1.00 0.00 H new ATOM 0 HD2 ARG A 1 11.551 -12.820 -1.732 1.00 0.00 H new ATOM 0 HD3 ARG A 1 10.551 -12.484 -3.132 1.00 0.00 H new ATOM 0 HE ARG A 1 11.866 -10.632 -3.563 1.00 0.00 H new ATOM 0 HH11 ARG A 1 12.044 -11.409 -0.118 1.00 0.00 H new ATOM 0 HH12 ARG A 1 13.232 -10.146 0.220 1.00 0.00 H new ATOM 0 HH21 ARG A 1 13.392 -9.018 -3.114 1.00 0.00 H new ATOM 0 HH22 ARG A 1 13.991 -8.801 -1.467 1.00 0.00 H new ATOM 27 N ASP A 2 6.547 -10.325 0.424 1.00 0.00 N ATOM 28 CA ASP A 2 5.909 -9.262 1.191 1.00 0.00 C ATOM 29 C ASP A 2 6.845 -8.069 1.317 1.00 0.00 C ATOM 30 O ASP A 2 7.591 -7.954 2.290 1.00 0.00 O ATOM 31 CB ASP A 2 5.516 -9.768 2.580 1.00 0.00 C ATOM 32 CG ASP A 2 6.684 -10.389 3.320 1.00 0.00 C ATOM 33 OD1 ASP A 2 7.238 -11.392 2.823 1.00 0.00 O ATOM 34 OD2 ASP A 2 7.048 -9.872 4.398 1.00 0.00 O ATOM 0 H ASP A 2 6.945 -11.074 0.991 1.00 0.00 H new ATOM 0 HA ASP A 2 5.007 -8.949 0.664 1.00 0.00 H new ATOM 0 HB2 ASP A 2 5.117 -8.940 3.166 1.00 0.00 H new ATOM 0 HB3 ASP A 2 4.718 -10.504 2.483 1.00 0.00 H new ATOM 39 N GLY A 3 6.811 -7.187 0.324 1.00 0.00 N ATOM 40 CA GLY A 3 7.677 -6.023 0.352 1.00 0.00 C ATOM 41 C GLY A 3 7.131 -4.862 -0.451 1.00 0.00 C ATOM 42 O GLY A 3 5.944 -4.821 -0.777 1.00 0.00 O ATOM 0 H GLY A 3 6.205 -7.256 -0.493 1.00 0.00 H new ATOM 0 HA2 GLY A 3 7.820 -5.708 1.386 1.00 0.00 H new ATOM 0 HA3 GLY A 3 8.658 -6.297 -0.036 1.00 0.00 H new ATOM 46 N TYR A 4 8.008 -3.918 -0.776 1.00 0.00 N ATOM 47 CA TYR A 4 7.624 -2.750 -1.554 1.00 0.00 C ATOM 48 C TYR A 4 8.821 -2.180 -2.314 1.00 0.00 C ATOM 49 O TYR A 4 9.434 -1.202 -1.893 1.00 0.00 O ATOM 50 CB TYR A 4 6.987 -1.680 -0.652 1.00 0.00 C ATOM 51 CG TYR A 4 7.949 -0.946 0.270 1.00 0.00 C ATOM 52 CD1 TYR A 4 9.189 -1.481 0.611 1.00 0.00 C ATOM 53 CD2 TYR A 4 7.601 0.288 0.808 1.00 0.00 C ATOM 54 CE1 TYR A 4 10.051 -0.804 1.456 1.00 0.00 C ATOM 55 CE2 TYR A 4 8.458 0.968 1.652 1.00 0.00 C ATOM 56 CZ TYR A 4 9.680 0.418 1.973 1.00 0.00 C ATOM 57 OH TYR A 4 10.535 1.092 2.815 1.00 0.00 O ATOM 0 H TYR A 4 8.993 -3.941 -0.511 1.00 0.00 H new ATOM 0 HA TYR A 4 6.880 -3.063 -2.287 1.00 0.00 H new ATOM 0 HB2 TYR A 4 6.486 -0.947 -1.285 1.00 0.00 H new ATOM 0 HB3 TYR A 4 6.217 -2.154 -0.043 1.00 0.00 H new ATOM 0 HD1 TYR A 4 9.483 -2.440 0.209 1.00 0.00 H new ATOM 0 HD2 TYR A 4 6.644 0.723 0.562 1.00 0.00 H new ATOM 0 HE1 TYR A 4 11.010 -1.232 1.709 1.00 0.00 H new ATOM 0 HE2 TYR A 4 8.171 1.927 2.058 1.00 0.00 H new ATOM 0 HH TYR A 4 10.124 1.938 3.090 1.00 0.00 H new ATOM 67 N PRO A 5 9.170 -2.779 -3.466 1.00 0.00 N ATOM 68 CA PRO A 5 10.294 -2.314 -4.283 1.00 0.00 C ATOM 69 C PRO A 5 10.299 -0.796 -4.460 1.00 0.00 C ATOM 70 O PRO A 5 11.326 -0.204 -4.793 1.00 0.00 O ATOM 71 CB PRO A 5 10.066 -3.015 -5.620 1.00 0.00 C ATOM 72 CG PRO A 5 9.346 -4.271 -5.266 1.00 0.00 C ATOM 73 CD PRO A 5 8.493 -3.945 -4.068 1.00 0.00 C ATOM 0 HA PRO A 5 11.257 -2.543 -3.826 1.00 0.00 H new ATOM 0 HB2 PRO A 5 9.476 -2.397 -6.297 1.00 0.00 H new ATOM 0 HB3 PRO A 5 11.010 -3.227 -6.123 1.00 0.00 H new ATOM 0 HG2 PRO A 5 8.732 -4.615 -6.098 1.00 0.00 H new ATOM 0 HG3 PRO A 5 10.050 -5.071 -5.036 1.00 0.00 H new ATOM 0 HD2 PRO A 5 7.469 -3.709 -4.357 1.00 0.00 H new ATOM 0 HD3 PRO A 5 8.442 -4.782 -3.372 1.00 0.00 H new ATOM 81 N LEU A 6 9.142 -0.172 -4.235 1.00 0.00 N ATOM 82 CA LEU A 6 9.000 1.274 -4.364 1.00 0.00 C ATOM 83 C LEU A 6 9.675 1.783 -5.635 1.00 0.00 C ATOM 84 O LEU A 6 10.630 2.553 -5.584 1.00 0.00 O ATOM 85 CB LEU A 6 9.545 1.989 -3.110 1.00 0.00 C ATOM 86 CG LEU A 6 11.072 1.978 -2.932 1.00 0.00 C ATOM 87 CD1 LEU A 6 11.550 3.285 -2.318 1.00 0.00 C ATOM 88 CD2 LEU A 6 11.503 0.806 -2.062 1.00 0.00 C ATOM 0 H LEU A 6 8.285 -0.652 -3.961 1.00 0.00 H new ATOM 0 HA LEU A 6 7.938 1.505 -4.446 1.00 0.00 H new ATOM 0 HB2 LEU A 6 9.210 3.026 -3.134 1.00 0.00 H new ATOM 0 HB3 LEU A 6 9.094 1.529 -2.230 1.00 0.00 H new ATOM 0 HG LEU A 6 11.526 1.868 -3.917 1.00 0.00 H new ATOM 0 HD11 LEU A 6 12.633 3.257 -2.200 1.00 0.00 H new ATOM 0 HD12 LEU A 6 11.277 4.115 -2.970 1.00 0.00 H new ATOM 0 HD13 LEU A 6 11.083 3.421 -1.343 1.00 0.00 H new ATOM 0 HD21 LEU A 6 12.587 0.816 -1.948 1.00 0.00 H new ATOM 0 HD22 LEU A 6 11.035 0.889 -1.081 1.00 0.00 H new ATOM 0 HD23 LEU A 6 11.196 -0.128 -2.532 1.00 0.00 H new ATOM 100 N ALA A 7 9.144 1.342 -6.780 1.00 0.00 N ATOM 101 CA ALA A 7 9.653 1.735 -8.096 1.00 0.00 C ATOM 102 C ALA A 7 10.176 3.159 -8.084 1.00 0.00 C ATOM 103 O ALA A 7 11.383 3.396 -8.047 1.00 0.00 O ATOM 104 CB ALA A 7 8.550 1.590 -9.130 1.00 0.00 C ATOM 0 H ALA A 7 8.350 0.703 -6.820 1.00 0.00 H new ATOM 0 HA ALA A 7 10.485 1.079 -8.353 1.00 0.00 H new ATOM 0 HB1 ALA A 7 8.929 1.882 -10.109 1.00 0.00 H new ATOM 0 HB2 ALA A 7 8.218 0.552 -9.164 1.00 0.00 H new ATOM 0 HB3 ALA A 7 7.711 2.231 -8.859 1.00 0.00 H new ATOM 110 N SER A 8 9.253 4.101 -8.092 1.00 0.00 N ATOM 111 CA SER A 8 9.602 5.507 -8.057 1.00 0.00 C ATOM 112 C SER A 8 10.326 5.814 -6.749 1.00 0.00 C ATOM 113 O SER A 8 10.848 4.909 -6.100 1.00 0.00 O ATOM 114 CB SER A 8 8.340 6.366 -8.194 1.00 0.00 C ATOM 115 OG SER A 8 8.555 7.451 -9.080 1.00 0.00 O ATOM 0 H SER A 8 8.250 3.916 -8.123 1.00 0.00 H new ATOM 0 HA SER A 8 10.264 5.741 -8.891 1.00 0.00 H new ATOM 0 HB2 SER A 8 7.516 5.752 -8.559 1.00 0.00 H new ATOM 0 HB3 SER A 8 8.046 6.745 -7.215 1.00 0.00 H new ATOM 0 HG SER A 8 7.735 7.982 -9.151 1.00 0.00 H new ATOM 121 N ASN A 9 10.352 7.075 -6.356 1.00 0.00 N ATOM 122 CA ASN A 9 11.010 7.457 -5.111 1.00 0.00 C ATOM 123 C ASN A 9 10.074 7.230 -3.933 1.00 0.00 C ATOM 124 O ASN A 9 9.416 8.158 -3.461 1.00 0.00 O ATOM 125 CB ASN A 9 11.452 8.922 -5.159 1.00 0.00 C ATOM 126 CG ASN A 9 12.927 9.071 -5.473 1.00 0.00 C ATOM 127 OD1 ASN A 9 13.549 8.170 -6.038 1.00 0.00 O ATOM 128 ND2 ASN A 9 13.498 10.214 -5.108 1.00 0.00 N ATOM 0 H ASN A 9 9.931 7.848 -6.872 1.00 0.00 H new ATOM 0 HA ASN A 9 11.896 6.835 -4.985 1.00 0.00 H new ATOM 0 HB2 ASN A 9 10.868 9.450 -5.913 1.00 0.00 H new ATOM 0 HB3 ASN A 9 11.238 9.395 -4.200 1.00 0.00 H new ATOM 0 HD21 ASN A 9 14.489 10.371 -5.294 1.00 0.00 H new ATOM 0 HD22 ASN A 9 12.946 10.934 -4.642 1.00 0.00 H new ATOM 135 N GLY A 10 10.004 5.985 -3.476 1.00 0.00 N ATOM 136 CA GLY A 10 9.126 5.655 -2.375 1.00 0.00 C ATOM 137 C GLY A 10 7.678 5.766 -2.787 1.00 0.00 C ATOM 138 O GLY A 10 6.822 6.162 -1.996 1.00 0.00 O ATOM 0 H GLY A 10 10.540 5.201 -3.849 1.00 0.00 H new ATOM 0 HA2 GLY A 10 9.333 4.642 -2.031 1.00 0.00 H new ATOM 0 HA3 GLY A 10 9.322 6.323 -1.536 1.00 0.00 H new ATOM 142 N CYS A 11 7.411 5.433 -4.047 1.00 0.00 N ATOM 143 CA CYS A 11 6.066 5.513 -4.594 1.00 0.00 C ATOM 144 C CYS A 11 5.667 4.206 -5.276 1.00 0.00 C ATOM 145 O CYS A 11 6.095 3.928 -6.397 1.00 0.00 O ATOM 146 CB CYS A 11 5.975 6.674 -5.589 1.00 0.00 C ATOM 147 SG CYS A 11 7.072 8.079 -5.200 1.00 0.00 S ATOM 0 H CYS A 11 8.114 5.104 -4.709 1.00 0.00 H new ATOM 0 HA CYS A 11 5.374 5.688 -3.770 1.00 0.00 H new ATOM 0 HB2 CYS A 11 6.217 6.304 -6.585 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.945 7.030 -5.622 1.00 0.00 H new ATOM 152 N LYS A 12 4.845 3.406 -4.598 1.00 0.00 N ATOM 153 CA LYS A 12 4.398 2.132 -5.154 1.00 0.00 C ATOM 154 C LYS A 12 2.921 2.191 -5.545 1.00 0.00 C ATOM 155 O LYS A 12 2.583 2.523 -6.682 1.00 0.00 O ATOM 156 CB LYS A 12 4.619 1.009 -4.143 1.00 0.00 C ATOM 157 CG LYS A 12 5.898 0.220 -4.367 1.00 0.00 C ATOM 158 CD LYS A 12 5.622 -1.271 -4.487 1.00 0.00 C ATOM 159 CE LYS A 12 5.168 -1.640 -5.889 1.00 0.00 C ATOM 160 NZ LYS A 12 3.693 -1.829 -5.964 1.00 0.00 N ATOM 0 H LYS A 12 4.478 3.616 -3.670 1.00 0.00 H new ATOM 0 HA LYS A 12 4.985 1.932 -6.051 1.00 0.00 H new ATOM 0 HB2 LYS A 12 4.638 1.435 -3.140 1.00 0.00 H new ATOM 0 HB3 LYS A 12 3.771 0.326 -4.183 1.00 0.00 H new ATOM 0 HG2 LYS A 12 6.390 0.574 -5.273 1.00 0.00 H new ATOM 0 HG3 LYS A 12 6.586 0.398 -3.540 1.00 0.00 H new ATOM 0 HD2 LYS A 12 6.523 -1.831 -4.236 1.00 0.00 H new ATOM 0 HD3 LYS A 12 4.856 -1.560 -3.767 1.00 0.00 H new ATOM 0 HE2 LYS A 12 5.470 -0.858 -6.586 1.00 0.00 H new ATOM 0 HE3 LYS A 12 5.668 -2.556 -6.203 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 3.472 -2.564 -6.666 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 3.333 -2.120 -5.033 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 3.242 -0.935 -6.246 1.00 0.00 H new ATOM 174 N PHE A 13 2.046 1.864 -4.596 1.00 0.00 N ATOM 175 CA PHE A 13 0.611 1.876 -4.839 1.00 0.00 C ATOM 176 C PHE A 13 -0.020 3.121 -4.229 1.00 0.00 C ATOM 177 O PHE A 13 0.683 4.050 -3.830 1.00 0.00 O ATOM 178 CB PHE A 13 -0.036 0.615 -4.256 1.00 0.00 C ATOM 179 CG PHE A 13 0.379 -0.657 -4.944 1.00 0.00 C ATOM 180 CD1 PHE A 13 0.624 -0.681 -6.309 1.00 0.00 C ATOM 181 CD2 PHE A 13 0.520 -1.832 -4.223 1.00 0.00 C ATOM 182 CE1 PHE A 13 1.000 -1.851 -6.940 1.00 0.00 C ATOM 183 CE2 PHE A 13 0.895 -3.005 -4.850 1.00 0.00 C ATOM 184 CZ PHE A 13 1.136 -3.015 -6.209 1.00 0.00 C ATOM 0 H PHE A 13 2.310 1.587 -3.650 1.00 0.00 H new ATOM 0 HA PHE A 13 0.441 1.892 -5.916 1.00 0.00 H new ATOM 0 HB2 PHE A 13 0.218 0.544 -3.198 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -1.120 0.713 -4.318 1.00 0.00 H new ATOM 0 HD1 PHE A 13 0.520 0.226 -6.886 1.00 0.00 H new ATOM 0 HD2 PHE A 13 0.335 -1.831 -3.159 1.00 0.00 H new ATOM 0 HE1 PHE A 13 1.187 -1.856 -8.004 1.00 0.00 H new ATOM 0 HE2 PHE A 13 1.000 -3.914 -4.276 1.00 0.00 H new ATOM 0 HZ PHE A 13 1.430 -3.931 -6.700 1.00 0.00 H new ATOM 194 N GLY A 14 -1.346 3.142 -4.163 1.00 0.00 N ATOM 195 CA GLY A 14 -2.034 4.287 -3.606 1.00 0.00 C ATOM 196 C GLY A 14 -2.234 4.189 -2.106 1.00 0.00 C ATOM 197 O GLY A 14 -2.842 3.239 -1.610 1.00 0.00 O ATOM 0 H GLY A 14 -1.954 2.388 -4.485 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -1.467 5.190 -3.833 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -3.005 4.391 -4.090 1.00 0.00 H new ATOM 201 N CYS A 15 -1.724 5.183 -1.388 1.00 0.00 N ATOM 202 CA CYS A 15 -1.844 5.232 0.065 1.00 0.00 C ATOM 203 C CYS A 15 -1.742 6.672 0.560 1.00 0.00 C ATOM 204 O CYS A 15 -1.342 6.924 1.696 1.00 0.00 O ATOM 205 CB CYS A 15 -0.754 4.380 0.718 1.00 0.00 C ATOM 206 SG CYS A 15 -1.380 3.122 1.884 1.00 0.00 S ATOM 0 H CYS A 15 -1.219 5.972 -1.792 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.819 4.832 0.342 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.182 3.881 -0.064 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.064 5.037 1.247 1.00 0.00 H new ATOM 211 N SER A 16 -2.104 7.612 -0.309 1.00 0.00 N ATOM 212 CA SER A 16 -2.056 9.031 0.022 1.00 0.00 C ATOM 213 C SER A 16 -3.045 9.366 1.134 1.00 0.00 C ATOM 214 O SER A 16 -4.083 9.981 0.888 1.00 0.00 O ATOM 215 CB SER A 16 -2.372 9.870 -1.218 1.00 0.00 C ATOM 216 OG SER A 16 -2.160 11.250 -0.969 1.00 0.00 O ATOM 0 H SER A 16 -2.436 7.413 -1.253 1.00 0.00 H new ATOM 0 HA SER A 16 -1.050 9.264 0.371 1.00 0.00 H new ATOM 0 HB2 SER A 16 -1.745 9.547 -2.049 1.00 0.00 H new ATOM 0 HB3 SER A 16 -3.407 9.706 -1.517 1.00 0.00 H new ATOM 0 HG SER A 16 -2.367 11.764 -1.777 1.00 0.00 H new ATOM 222 N GLY A 17 -2.719 8.966 2.359 1.00 0.00 N ATOM 223 CA GLY A 17 -3.596 9.243 3.482 1.00 0.00 C ATOM 224 C GLY A 17 -3.971 10.710 3.565 1.00 0.00 C ATOM 225 O GLY A 17 -5.116 11.080 3.303 1.00 0.00 O ATOM 0 H GLY A 17 -1.867 8.457 2.594 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -4.501 8.643 3.391 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -3.105 8.942 4.408 1.00 0.00 H new ATOM 229 N LEU A 18 -3.002 11.543 3.918 1.00 0.00 N ATOM 230 CA LEU A 18 -3.225 12.980 4.022 1.00 0.00 C ATOM 231 C LEU A 18 -3.220 13.630 2.640 1.00 0.00 C ATOM 232 O LEU A 18 -2.418 14.524 2.367 1.00 0.00 O ATOM 233 CB LEU A 18 -2.146 13.615 4.901 1.00 0.00 C ATOM 234 CG LEU A 18 -0.707 13.268 4.506 1.00 0.00 C ATOM 235 CD1 LEU A 18 0.042 14.512 4.054 1.00 0.00 C ATOM 236 CD2 LEU A 18 0.021 12.597 5.662 1.00 0.00 C ATOM 0 H LEU A 18 -2.051 11.248 4.138 1.00 0.00 H new ATOM 0 HA LEU A 18 -4.202 13.144 4.477 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -2.265 14.698 4.871 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -2.309 13.305 5.933 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.744 12.568 3.671 1.00 0.00 H new ATOM 0 HD11 LEU A 18 1.062 14.243 3.778 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -0.464 14.948 3.193 1.00 0.00 H new ATOM 0 HD13 LEU A 18 0.066 15.238 4.867 1.00 0.00 H new ATOM 0 HD21 LEU A 18 1.041 12.359 5.360 1.00 0.00 H new ATOM 0 HD22 LEU A 18 0.044 13.271 6.518 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -0.500 11.680 5.936 1.00 0.00 H new ATOM 248 N GLY A 19 -4.116 13.175 1.767 1.00 0.00 N ATOM 249 CA GLY A 19 -4.185 13.728 0.427 1.00 0.00 C ATOM 250 C GLY A 19 -5.468 13.365 -0.296 1.00 0.00 C ATOM 251 O GLY A 19 -6.553 13.423 0.280 1.00 0.00 O ATOM 0 H GLY A 19 -4.792 12.437 1.963 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -4.100 14.813 0.482 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -3.334 13.371 -0.152 1.00 0.00 H new ATOM 255 N GLU A 20 -5.341 12.995 -1.568 1.00 0.00 N ATOM 256 CA GLU A 20 -6.497 12.627 -2.379 1.00 0.00 C ATOM 257 C GLU A 20 -6.896 11.171 -2.150 1.00 0.00 C ATOM 258 O GLU A 20 -6.211 10.432 -1.444 1.00 0.00 O ATOM 259 CB GLU A 20 -6.197 12.861 -3.862 1.00 0.00 C ATOM 260 CG GLU A 20 -6.983 14.013 -4.468 1.00 0.00 C ATOM 261 CD GLU A 20 -7.906 13.567 -5.586 1.00 0.00 C ATOM 262 OE1 GLU A 20 -8.983 13.016 -5.282 1.00 0.00 O ATOM 263 OE2 GLU A 20 -7.549 13.770 -6.766 1.00 0.00 O ATOM 0 H GLU A 20 -4.448 12.942 -2.059 1.00 0.00 H new ATOM 0 HA GLU A 20 -7.333 13.258 -2.077 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -5.131 13.056 -3.982 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -6.418 11.949 -4.417 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -7.571 14.496 -3.688 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -6.288 14.760 -4.852 1.00 0.00 H new ATOM 270 N ASN A 21 -8.012 10.773 -2.753 1.00 0.00 N ATOM 271 CA ASN A 21 -8.516 9.412 -2.624 1.00 0.00 C ATOM 272 C ASN A 21 -7.804 8.467 -3.585 1.00 0.00 C ATOM 273 O ASN A 21 -8.266 8.233 -4.702 1.00 0.00 O ATOM 274 CB ASN A 21 -10.024 9.378 -2.884 1.00 0.00 C ATOM 275 CG ASN A 21 -10.744 8.394 -1.983 1.00 0.00 C ATOM 276 OD1 ASN A 21 -10.372 8.208 -0.825 1.00 0.00 O ATOM 277 ND2 ASN A 21 -11.783 7.759 -2.512 1.00 0.00 N ATOM 0 H ASN A 21 -8.587 11.379 -3.339 1.00 0.00 H new ATOM 0 HA ASN A 21 -8.319 9.078 -1.606 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -10.438 10.375 -2.733 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -10.204 9.112 -3.926 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -12.308 7.086 -1.953 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -12.057 7.944 -3.477 1.00 0.00 H new ATOM 284 N ASN A 22 -6.678 7.922 -3.139 1.00 0.00 N ATOM 285 CA ASN A 22 -5.899 6.993 -3.953 1.00 0.00 C ATOM 286 C ASN A 22 -5.714 5.659 -3.230 1.00 0.00 C ATOM 287 O ASN A 22 -4.589 5.238 -2.969 1.00 0.00 O ATOM 288 CB ASN A 22 -4.534 7.597 -4.292 1.00 0.00 C ATOM 289 CG ASN A 22 -4.649 8.988 -4.884 1.00 0.00 C ATOM 290 OD1 ASN A 22 -4.671 9.998 -4.022 1.00 0.00 O flip ATOM 291 ND2 ASN A 22 -4.718 9.153 -6.102 1.00 0.00 N flip ATOM 0 H ASN A 22 -6.283 8.107 -2.217 1.00 0.00 H new ATOM 0 HA ASN A 22 -6.447 6.812 -4.878 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -3.924 7.638 -3.390 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -4.017 6.946 -4.997 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -4.697 8.348 -6.728 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -4.796 10.095 -6.485 1.00 0.00 H new ATOM 298 N PRO A 23 -6.820 4.972 -2.896 1.00 0.00 N ATOM 299 CA PRO A 23 -6.770 3.681 -2.204 1.00 0.00 C ATOM 300 C PRO A 23 -6.529 2.521 -3.165 1.00 0.00 C ATOM 301 O PRO A 23 -7.248 1.521 -3.140 1.00 0.00 O ATOM 302 CB PRO A 23 -8.163 3.582 -1.593 1.00 0.00 C ATOM 303 CG PRO A 23 -9.039 4.277 -2.577 1.00 0.00 C ATOM 304 CD PRO A 23 -8.211 5.394 -3.160 1.00 0.00 C ATOM 0 HA PRO A 23 -5.956 3.624 -1.481 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -8.465 2.544 -1.454 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -8.204 4.060 -0.614 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -9.371 3.591 -3.356 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -9.935 4.667 -2.094 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -8.397 5.516 -4.227 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -8.437 6.349 -2.686 1.00 0.00 H new ATOM 312 N THR A 24 -5.520 2.664 -4.018 1.00 0.00 N ATOM 313 CA THR A 24 -5.191 1.632 -4.993 1.00 0.00 C ATOM 314 C THR A 24 -4.547 0.421 -4.327 1.00 0.00 C ATOM 315 O THR A 24 -4.786 -0.715 -4.728 1.00 0.00 O ATOM 316 CB THR A 24 -4.256 2.193 -6.067 1.00 0.00 C ATOM 317 OG1 THR A 24 -4.306 3.609 -6.087 1.00 0.00 O ATOM 318 CG2 THR A 24 -4.584 1.704 -7.460 1.00 0.00 C ATOM 0 H THR A 24 -4.916 3.485 -4.053 1.00 0.00 H new ATOM 0 HA THR A 24 -6.122 1.309 -5.459 1.00 0.00 H new ATOM 0 HB THR A 24 -3.262 1.837 -5.798 1.00 0.00 H new ATOM 0 HG1 THR A 24 -5.240 3.903 -6.139 1.00 0.00 H new ATOM 0 HG21 THR A 24 -3.884 2.139 -8.173 1.00 0.00 H new ATOM 0 HG22 THR A 24 -4.506 0.617 -7.492 1.00 0.00 H new ATOM 0 HG23 THR A 24 -5.599 2.002 -7.721 1.00 0.00 H new ATOM 326 N CYS A 25 -3.725 0.667 -3.312 1.00 0.00 N ATOM 327 CA CYS A 25 -3.045 -0.414 -2.603 1.00 0.00 C ATOM 328 C CYS A 25 -4.038 -1.463 -2.111 1.00 0.00 C ATOM 329 O CYS A 25 -3.714 -2.647 -2.031 1.00 0.00 O ATOM 330 CB CYS A 25 -2.245 0.142 -1.420 1.00 0.00 C ATOM 331 SG CYS A 25 -1.432 -1.135 -0.402 1.00 0.00 S ATOM 0 H CYS A 25 -3.513 1.601 -2.962 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.361 -0.892 -3.304 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.486 0.827 -1.799 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -2.913 0.725 -0.786 1.00 0.00 H new ATOM 336 N ASN A 26 -5.244 -1.020 -1.779 1.00 0.00 N ATOM 337 CA ASN A 26 -6.279 -1.921 -1.288 1.00 0.00 C ATOM 338 C ASN A 26 -6.779 -2.852 -2.389 1.00 0.00 C ATOM 339 O ASN A 26 -6.662 -4.073 -2.281 1.00 0.00 O ATOM 340 CB ASN A 26 -7.449 -1.117 -0.718 1.00 0.00 C ATOM 341 CG ASN A 26 -7.008 -0.135 0.351 1.00 0.00 C ATOM 342 OD1 ASN A 26 -5.917 -0.256 0.909 1.00 0.00 O ATOM 343 ND2 ASN A 26 -7.856 0.845 0.641 1.00 0.00 N ATOM 0 H ASN A 26 -5.530 -0.043 -1.841 1.00 0.00 H new ATOM 0 HA ASN A 26 -5.840 -2.534 -0.501 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -7.941 -0.575 -1.525 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -8.186 -1.801 -0.298 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -7.613 1.536 1.351 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -8.750 0.907 0.153 1.00 0.00 H new ATOM 350 N HIS A 27 -7.346 -2.272 -3.440 1.00 0.00 N ATOM 351 CA HIS A 27 -7.879 -3.053 -4.553 1.00 0.00 C ATOM 352 C HIS A 27 -6.767 -3.666 -5.400 1.00 0.00 C ATOM 353 O HIS A 27 -6.898 -4.790 -5.884 1.00 0.00 O ATOM 354 CB HIS A 27 -8.778 -2.182 -5.431 1.00 0.00 C ATOM 355 CG HIS A 27 -9.910 -2.935 -6.057 1.00 0.00 C ATOM 356 ND1 HIS A 27 -11.102 -2.343 -6.419 1.00 0.00 N ATOM 357 CD2 HIS A 27 -10.028 -4.244 -6.387 1.00 0.00 C ATOM 358 CE1 HIS A 27 -11.903 -3.254 -6.943 1.00 0.00 C ATOM 359 NE2 HIS A 27 -11.275 -4.415 -6.934 1.00 0.00 N ATOM 0 H HIS A 27 -7.449 -1.263 -3.546 1.00 0.00 H new ATOM 0 HA HIS A 27 -8.465 -3.868 -4.128 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -9.182 -1.368 -4.829 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -8.175 -1.728 -6.217 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -9.280 -5.010 -6.246 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -12.902 -3.079 -7.315 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -11.655 -5.297 -7.278 1.00 0.00 H new ATOM 368 N VAL A 28 -5.679 -2.926 -5.587 1.00 0.00 N ATOM 369 CA VAL A 28 -4.561 -3.409 -6.390 1.00 0.00 C ATOM 370 C VAL A 28 -3.946 -4.664 -5.778 1.00 0.00 C ATOM 371 O VAL A 28 -3.607 -5.612 -6.489 1.00 0.00 O ATOM 372 CB VAL A 28 -3.472 -2.323 -6.560 1.00 0.00 C ATOM 373 CG1 VAL A 28 -2.574 -2.243 -5.333 1.00 0.00 C ATOM 374 CG2 VAL A 28 -2.651 -2.583 -7.817 1.00 0.00 C ATOM 0 H VAL A 28 -5.548 -1.993 -5.195 1.00 0.00 H new ATOM 0 HA VAL A 28 -4.959 -3.655 -7.374 1.00 0.00 H new ATOM 0 HB VAL A 28 -3.971 -1.360 -6.667 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -1.820 -1.471 -5.484 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -3.175 -1.997 -4.458 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -2.084 -3.204 -5.178 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -1.890 -1.810 -7.921 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -2.170 -3.558 -7.742 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -3.305 -2.567 -8.689 1.00 0.00 H new ATOM 384 N CYS A 29 -3.806 -4.665 -4.458 1.00 0.00 N ATOM 385 CA CYS A 29 -3.233 -5.805 -3.754 1.00 0.00 C ATOM 386 C CYS A 29 -4.151 -7.018 -3.856 1.00 0.00 C ATOM 387 O CYS A 29 -3.761 -8.060 -4.377 1.00 0.00 O ATOM 388 CB CYS A 29 -2.992 -5.458 -2.283 1.00 0.00 C ATOM 389 SG CYS A 29 -1.455 -4.527 -1.983 1.00 0.00 S ATOM 0 H CYS A 29 -4.081 -3.890 -3.854 1.00 0.00 H new ATOM 0 HA CYS A 29 -2.279 -6.048 -4.222 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -3.836 -4.874 -1.915 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -2.965 -6.380 -1.703 1.00 0.00 H new ATOM 394 N GLU A 30 -5.371 -6.873 -3.354 1.00 0.00 N ATOM 395 CA GLU A 30 -6.352 -7.956 -3.382 1.00 0.00 C ATOM 396 C GLU A 30 -6.637 -8.431 -4.808 1.00 0.00 C ATOM 397 O GLU A 30 -7.221 -9.497 -5.004 1.00 0.00 O ATOM 398 CB GLU A 30 -7.653 -7.500 -2.719 1.00 0.00 C ATOM 399 CG GLU A 30 -8.585 -8.645 -2.358 1.00 0.00 C ATOM 400 CD GLU A 30 -9.860 -8.168 -1.689 1.00 0.00 C ATOM 401 OE1 GLU A 30 -9.763 -7.475 -0.654 1.00 0.00 O ATOM 402 OE2 GLU A 30 -10.953 -8.489 -2.198 1.00 0.00 O ATOM 0 H GLU A 30 -5.708 -6.013 -2.920 1.00 0.00 H new ATOM 0 HA GLU A 30 -5.931 -8.796 -2.829 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -7.414 -6.939 -1.816 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -8.173 -6.817 -3.390 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -8.838 -9.201 -3.261 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -8.066 -9.336 -1.693 1.00 0.00 H new ATOM 409 N LYS A 31 -6.245 -7.635 -5.798 1.00 0.00 N ATOM 410 CA LYS A 31 -6.484 -7.984 -7.194 1.00 0.00 C ATOM 411 C LYS A 31 -5.440 -8.961 -7.734 1.00 0.00 C ATOM 412 O LYS A 31 -5.756 -10.111 -8.039 1.00 0.00 O ATOM 413 CB LYS A 31 -6.504 -6.721 -8.058 1.00 0.00 C ATOM 414 CG LYS A 31 -7.904 -6.243 -8.406 1.00 0.00 C ATOM 415 CD LYS A 31 -8.157 -6.293 -9.904 1.00 0.00 C ATOM 416 CE LYS A 31 -9.641 -6.391 -10.217 1.00 0.00 C ATOM 417 NZ LYS A 31 -9.886 -6.796 -11.630 1.00 0.00 N ATOM 0 H LYS A 31 -5.762 -6.747 -5.660 1.00 0.00 H new ATOM 0 HA LYS A 31 -7.454 -8.479 -7.240 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -5.977 -5.924 -7.534 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -5.955 -6.913 -8.980 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -8.639 -6.862 -7.892 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -8.040 -5.223 -8.047 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -7.744 -5.400 -10.374 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -7.637 -7.149 -10.333 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -10.106 -7.113 -9.547 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -10.116 -5.428 -10.028 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -10.910 -6.851 -11.803 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -9.464 -6.094 -12.271 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -9.455 -7.726 -11.804 1.00 0.00 H new ATOM 431 N LYS A 32 -4.205 -8.490 -7.885 1.00 0.00 N ATOM 432 CA LYS A 32 -3.133 -9.322 -8.429 1.00 0.00 C ATOM 433 C LYS A 32 -2.200 -9.859 -7.348 1.00 0.00 C ATOM 434 O LYS A 32 -1.714 -10.986 -7.448 1.00 0.00 O ATOM 435 CB LYS A 32 -2.324 -8.522 -9.447 1.00 0.00 C ATOM 436 CG LYS A 32 -1.727 -7.253 -8.863 1.00 0.00 C ATOM 437 CD LYS A 32 -2.130 -6.023 -9.661 1.00 0.00 C ATOM 438 CE LYS A 32 -1.004 -5.551 -10.567 1.00 0.00 C ATOM 439 NZ LYS A 32 -1.491 -4.615 -11.617 1.00 0.00 N ATOM 0 H LYS A 32 -3.921 -7.541 -7.640 1.00 0.00 H new ATOM 0 HA LYS A 32 -3.605 -10.180 -8.908 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -1.522 -9.148 -9.839 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -2.965 -8.262 -10.289 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -2.054 -7.139 -7.829 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -0.640 -7.336 -8.846 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -3.010 -6.251 -10.262 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -2.409 -5.221 -8.978 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -0.239 -5.058 -9.968 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -0.533 -6.413 -11.039 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -0.693 -4.317 -12.213 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -2.203 -5.093 -12.205 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -1.918 -3.780 -11.167 1.00 0.00 H new ATOM 453 N ALA A 33 -1.948 -9.060 -6.321 1.00 0.00 N ATOM 454 CA ALA A 33 -1.068 -9.482 -5.240 1.00 0.00 C ATOM 455 C ALA A 33 -1.883 -10.009 -4.069 1.00 0.00 C ATOM 456 O ALA A 33 -1.423 -10.019 -2.927 1.00 0.00 O ATOM 457 CB ALA A 33 -0.177 -8.330 -4.799 1.00 0.00 C ATOM 0 H ALA A 33 -2.337 -8.123 -6.213 1.00 0.00 H new ATOM 0 HA ALA A 33 -0.430 -10.287 -5.605 1.00 0.00 H new ATOM 0 HB1 ALA A 33 0.474 -8.663 -3.991 1.00 0.00 H new ATOM 0 HB2 ALA A 33 0.430 -7.997 -5.641 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -0.796 -7.504 -4.449 1.00 0.00 H new ATOM 463 N GLY A 34 -3.103 -10.446 -4.371 1.00 0.00 N ATOM 464 CA GLY A 34 -3.988 -10.970 -3.356 1.00 0.00 C ATOM 465 C GLY A 34 -4.034 -10.107 -2.107 1.00 0.00 C ATOM 466 O GLY A 34 -3.491 -9.002 -2.087 1.00 0.00 O ATOM 0 H GLY A 34 -3.494 -10.444 -5.313 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -4.993 -11.057 -3.768 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -3.666 -11.975 -3.085 1.00 0.00 H new ATOM 470 N SER A 35 -4.684 -10.610 -1.064 1.00 0.00 N ATOM 471 CA SER A 35 -4.798 -9.878 0.192 1.00 0.00 C ATOM 472 C SER A 35 -4.142 -10.653 1.329 1.00 0.00 C ATOM 473 O SER A 35 -4.756 -11.543 1.919 1.00 0.00 O ATOM 474 CB SER A 35 -6.267 -9.613 0.520 1.00 0.00 C ATOM 475 OG SER A 35 -6.427 -9.230 1.875 1.00 0.00 O ATOM 0 H SER A 35 -5.140 -11.522 -1.063 1.00 0.00 H new ATOM 0 HA SER A 35 -4.282 -8.924 0.079 1.00 0.00 H new ATOM 0 HB2 SER A 35 -6.652 -8.828 -0.131 1.00 0.00 H new ATOM 0 HB3 SER A 35 -6.855 -10.509 0.321 1.00 0.00 H new ATOM 0 HG SER A 35 -7.375 -9.065 2.058 1.00 0.00 H new ATOM 481 N ASP A 36 -2.892 -10.315 1.630 1.00 0.00 N ATOM 482 CA ASP A 36 -2.160 -10.989 2.696 1.00 0.00 C ATOM 483 C ASP A 36 -1.327 -10.001 3.511 1.00 0.00 C ATOM 484 O ASP A 36 -1.751 -9.555 4.577 1.00 0.00 O ATOM 485 CB ASP A 36 -1.261 -12.082 2.113 1.00 0.00 C ATOM 486 CG ASP A 36 -2.025 -13.355 1.802 1.00 0.00 C ATOM 487 OD1 ASP A 36 -2.255 -14.151 2.736 1.00 0.00 O ATOM 488 OD2 ASP A 36 -2.393 -13.553 0.626 1.00 0.00 O ATOM 0 H ASP A 36 -2.367 -9.582 1.153 1.00 0.00 H new ATOM 0 HA ASP A 36 -2.889 -11.446 3.365 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -0.789 -11.713 1.202 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -0.461 -12.305 2.819 1.00 0.00 H new ATOM 493 N TYR A 37 -0.137 -9.672 3.014 1.00 0.00 N ATOM 494 CA TYR A 37 0.750 -8.747 3.714 1.00 0.00 C ATOM 495 C TYR A 37 0.794 -7.379 3.037 1.00 0.00 C ATOM 496 O TYR A 37 1.041 -7.269 1.832 1.00 0.00 O ATOM 497 CB TYR A 37 2.161 -9.329 3.810 1.00 0.00 C ATOM 498 CG TYR A 37 2.220 -10.655 4.535 1.00 0.00 C ATOM 499 CD1 TYR A 37 1.809 -11.828 3.915 1.00 0.00 C ATOM 500 CD2 TYR A 37 2.687 -10.733 5.842 1.00 0.00 C ATOM 501 CE1 TYR A 37 1.862 -13.041 4.575 1.00 0.00 C ATOM 502 CE2 TYR A 37 2.744 -11.942 6.508 1.00 0.00 C ATOM 503 CZ TYR A 37 2.330 -13.093 5.871 1.00 0.00 C ATOM 504 OH TYR A 37 2.384 -14.299 6.531 1.00 0.00 O ATOM 0 H TYR A 37 0.234 -10.030 2.134 1.00 0.00 H new ATOM 0 HA TYR A 37 0.348 -8.609 4.718 1.00 0.00 H new ATOM 0 HB2 TYR A 37 2.562 -9.456 2.804 1.00 0.00 H new ATOM 0 HB3 TYR A 37 2.806 -8.615 4.323 1.00 0.00 H new ATOM 0 HD1 TYR A 37 1.442 -11.791 2.900 1.00 0.00 H new ATOM 0 HD2 TYR A 37 3.011 -9.834 6.345 1.00 0.00 H new ATOM 0 HE1 TYR A 37 1.538 -13.944 4.078 1.00 0.00 H new ATOM 0 HE2 TYR A 37 3.111 -11.986 7.523 1.00 0.00 H new ATOM 0 HH TYR A 37 2.739 -14.162 7.434 1.00 0.00 H new ATOM 514 N GLY A 38 0.561 -6.342 3.837 1.00 0.00 N ATOM 515 CA GLY A 38 0.582 -4.976 3.343 1.00 0.00 C ATOM 516 C GLY A 38 0.911 -3.990 4.450 1.00 0.00 C ATOM 517 O GLY A 38 0.836 -4.335 5.629 1.00 0.00 O ATOM 0 H GLY A 38 0.355 -6.426 4.832 1.00 0.00 H new ATOM 0 HA2 GLY A 38 1.319 -4.888 2.545 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -0.388 -4.729 2.911 1.00 0.00 H new ATOM 521 N TYR A 39 1.271 -2.761 4.086 1.00 0.00 N ATOM 522 CA TYR A 39 1.600 -1.747 5.093 1.00 0.00 C ATOM 523 C TYR A 39 1.389 -0.334 4.567 1.00 0.00 C ATOM 524 O TYR A 39 1.499 -0.079 3.372 1.00 0.00 O ATOM 525 CB TYR A 39 3.048 -1.927 5.602 1.00 0.00 C ATOM 526 CG TYR A 39 3.967 -0.714 5.443 1.00 0.00 C ATOM 527 CD1 TYR A 39 4.250 -0.164 4.189 1.00 0.00 C ATOM 528 CD2 TYR A 39 4.567 -0.133 6.554 1.00 0.00 C ATOM 529 CE1 TYR A 39 5.099 0.922 4.054 1.00 0.00 C ATOM 530 CE2 TYR A 39 5.417 0.952 6.425 1.00 0.00 C ATOM 531 CZ TYR A 39 5.680 1.473 5.175 1.00 0.00 C ATOM 532 OH TYR A 39 6.525 2.552 5.047 1.00 0.00 O ATOM 0 H TYR A 39 1.343 -2.444 3.119 1.00 0.00 H new ATOM 0 HA TYR A 39 0.916 -1.890 5.930 1.00 0.00 H new ATOM 0 HB2 TYR A 39 3.011 -2.195 6.658 1.00 0.00 H new ATOM 0 HB3 TYR A 39 3.496 -2.770 5.075 1.00 0.00 H new ATOM 0 HD1 TYR A 39 3.797 -0.595 3.308 1.00 0.00 H new ATOM 0 HD2 TYR A 39 4.366 -0.535 7.536 1.00 0.00 H new ATOM 0 HE1 TYR A 39 5.304 1.334 3.077 1.00 0.00 H new ATOM 0 HE2 TYR A 39 5.873 1.390 7.301 1.00 0.00 H new ATOM 0 HH TYR A 39 6.849 2.820 5.932 1.00 0.00 H new ATOM 542 N CYS A 40 1.108 0.579 5.485 1.00 0.00 N ATOM 543 CA CYS A 40 0.905 1.978 5.147 1.00 0.00 C ATOM 544 C CYS A 40 1.224 2.851 6.355 1.00 0.00 C ATOM 545 O CYS A 40 0.597 2.725 7.406 1.00 0.00 O ATOM 546 CB CYS A 40 -0.530 2.228 4.672 1.00 0.00 C ATOM 547 SG CYS A 40 -0.733 3.761 3.701 1.00 0.00 S ATOM 0 H CYS A 40 1.015 0.372 6.479 1.00 0.00 H new ATOM 0 HA CYS A 40 1.577 2.237 4.329 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -0.855 1.381 4.067 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.187 2.270 5.540 1.00 0.00 H new ATOM 552 N TYR A 41 2.199 3.736 6.198 1.00 0.00 N ATOM 553 CA TYR A 41 2.597 4.632 7.276 1.00 0.00 C ATOM 554 C TYR A 41 2.481 6.063 6.797 1.00 0.00 C ATOM 555 O TYR A 41 1.749 6.871 7.368 1.00 0.00 O ATOM 556 CB TYR A 41 4.031 4.332 7.721 1.00 0.00 C ATOM 557 CG TYR A 41 4.220 4.367 9.221 1.00 0.00 C ATOM 558 CD1 TYR A 41 3.361 3.671 10.064 1.00 0.00 C ATOM 559 CD2 TYR A 41 5.255 5.094 9.795 1.00 0.00 C ATOM 560 CE1 TYR A 41 3.528 3.701 11.435 1.00 0.00 C ATOM 561 CE2 TYR A 41 5.429 5.128 11.166 1.00 0.00 C ATOM 562 CZ TYR A 41 4.564 4.430 11.981 1.00 0.00 C ATOM 563 OH TYR A 41 4.733 4.461 13.345 1.00 0.00 O ATOM 0 H TYR A 41 2.729 3.853 5.335 1.00 0.00 H new ATOM 0 HA TYR A 41 1.940 4.481 8.133 1.00 0.00 H new ATOM 0 HB2 TYR A 41 4.319 3.349 7.350 1.00 0.00 H new ATOM 0 HB3 TYR A 41 4.704 5.056 7.262 1.00 0.00 H new ATOM 0 HD1 TYR A 41 2.550 3.098 9.640 1.00 0.00 H new ATOM 0 HD2 TYR A 41 5.935 5.642 9.160 1.00 0.00 H new ATOM 0 HE1 TYR A 41 2.851 3.156 12.076 1.00 0.00 H new ATOM 0 HE2 TYR A 41 6.239 5.699 11.596 1.00 0.00 H new ATOM 0 HH TYR A 41 5.508 5.018 13.566 1.00 0.00 H new ATOM 573 N ALA A 42 3.176 6.351 5.710 1.00 0.00 N ATOM 574 CA ALA A 42 3.125 7.662 5.104 1.00 0.00 C ATOM 575 C ALA A 42 2.106 7.627 3.967 1.00 0.00 C ATOM 576 O ALA A 42 1.004 7.109 4.138 1.00 0.00 O ATOM 577 CB ALA A 42 4.509 8.076 4.615 1.00 0.00 C ATOM 0 H ALA A 42 3.784 5.688 5.230 1.00 0.00 H new ATOM 0 HA ALA A 42 2.813 8.408 5.835 1.00 0.00 H new ATOM 0 HB1 ALA A 42 4.454 9.065 4.161 1.00 0.00 H new ATOM 0 HB2 ALA A 42 5.200 8.101 5.458 1.00 0.00 H new ATOM 0 HB3 ALA A 42 4.864 7.357 3.876 1.00 0.00 H new ATOM 583 N TRP A 43 2.468 8.156 2.808 1.00 0.00 N ATOM 584 CA TRP A 43 1.571 8.150 1.666 1.00 0.00 C ATOM 585 C TRP A 43 1.726 6.856 0.845 1.00 0.00 C ATOM 586 O TRP A 43 0.933 6.595 -0.059 1.00 0.00 O ATOM 587 CB TRP A 43 1.843 9.394 0.797 1.00 0.00 C ATOM 588 CG TRP A 43 1.597 9.192 -0.668 1.00 0.00 C ATOM 589 CD1 TRP A 43 0.653 9.806 -1.438 1.00 0.00 C ATOM 590 CD2 TRP A 43 2.310 8.310 -1.537 1.00 0.00 C ATOM 591 NE1 TRP A 43 0.725 9.344 -2.730 1.00 0.00 N ATOM 592 CE2 TRP A 43 1.736 8.423 -2.813 1.00 0.00 C ATOM 593 CE3 TRP A 43 3.374 7.429 -1.350 1.00 0.00 C ATOM 594 CZ2 TRP A 43 2.195 7.682 -3.897 1.00 0.00 C ATOM 595 CZ3 TRP A 43 3.826 6.698 -2.422 1.00 0.00 C ATOM 596 CH2 TRP A 43 3.237 6.825 -3.684 1.00 0.00 C ATOM 0 H TRP A 43 3.373 8.593 2.635 1.00 0.00 H new ATOM 0 HA TRP A 43 0.542 8.183 2.023 1.00 0.00 H new ATOM 0 HB2 TRP A 43 1.215 10.212 1.149 1.00 0.00 H new ATOM 0 HB3 TRP A 43 2.879 9.703 0.940 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -0.048 10.547 -1.084 1.00 0.00 H new ATOM 0 HE1 TRP A 43 0.125 9.638 -3.500 1.00 0.00 H new ATOM 0 HE3 TRP A 43 3.835 7.323 -0.379 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 1.743 7.781 -4.873 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 4.650 6.013 -2.288 1.00 0.00 H new ATOM 0 HH2 TRP A 43 3.613 6.234 -4.506 1.00 0.00 H new ATOM 607 N THR A 44 2.769 6.067 1.134 1.00 0.00 N ATOM 608 CA THR A 44 3.036 4.838 0.376 1.00 0.00 C ATOM 609 C THR A 44 2.351 3.615 0.978 1.00 0.00 C ATOM 610 O THR A 44 1.605 3.724 1.951 1.00 0.00 O ATOM 611 CB THR A 44 4.543 4.595 0.286 1.00 0.00 C ATOM 612 OG1 THR A 44 4.820 3.432 -0.475 1.00 0.00 O ATOM 613 CG2 THR A 44 5.205 4.429 1.635 1.00 0.00 C ATOM 0 H THR A 44 3.437 6.256 1.881 1.00 0.00 H new ATOM 0 HA THR A 44 2.621 4.983 -0.621 1.00 0.00 H new ATOM 0 HB THR A 44 4.950 5.486 -0.192 1.00 0.00 H new ATOM 0 HG1 THR A 44 5.007 2.683 0.129 1.00 0.00 H new ATOM 0 HG21 THR A 44 6.273 4.260 1.498 1.00 0.00 H new ATOM 0 HG22 THR A 44 5.054 5.331 2.228 1.00 0.00 H new ATOM 0 HG23 THR A 44 4.766 3.576 2.153 1.00 0.00 H new ATOM 621 N CYS A 45 2.600 2.444 0.377 1.00 0.00 N ATOM 622 CA CYS A 45 1.984 1.205 0.853 1.00 0.00 C ATOM 623 C CYS A 45 2.862 -0.033 0.608 1.00 0.00 C ATOM 624 O CYS A 45 3.764 -0.021 -0.229 1.00 0.00 O ATOM 625 CB CYS A 45 0.631 1.009 0.167 1.00 0.00 C ATOM 626 SG CYS A 45 -0.518 -0.077 1.070 1.00 0.00 S ATOM 0 H CYS A 45 3.215 2.332 -0.429 1.00 0.00 H new ATOM 0 HA CYS A 45 1.860 1.305 1.931 1.00 0.00 H new ATOM 0 HB2 CYS A 45 0.161 1.983 0.032 1.00 0.00 H new ATOM 0 HB3 CYS A 45 0.798 0.595 -0.827 1.00 0.00 H new ATOM 631 N TYR A 46 2.551 -1.106 1.342 1.00 0.00 N ATOM 632 CA TYR A 46 3.255 -2.390 1.231 1.00 0.00 C ATOM 633 C TYR A 46 2.312 -3.426 0.640 1.00 0.00 C ATOM 634 O TYR A 46 1.106 -3.371 0.888 1.00 0.00 O ATOM 635 CB TYR A 46 3.696 -2.881 2.611 1.00 0.00 C ATOM 636 CG TYR A 46 5.189 -3.034 2.800 1.00 0.00 C ATOM 637 CD1 TYR A 46 6.046 -1.949 2.687 1.00 0.00 C ATOM 638 CD2 TYR A 46 5.736 -4.269 3.127 1.00 0.00 C ATOM 639 CE1 TYR A 46 7.404 -2.090 2.893 1.00 0.00 C ATOM 640 CE2 TYR A 46 7.094 -4.418 3.328 1.00 0.00 C ATOM 641 CZ TYR A 46 7.924 -3.326 3.211 1.00 0.00 C ATOM 642 OH TYR A 46 9.277 -3.467 3.416 1.00 0.00 O ATOM 0 H TYR A 46 1.801 -1.110 2.033 1.00 0.00 H new ATOM 0 HA TYR A 46 4.130 -2.252 0.596 1.00 0.00 H new ATOM 0 HB2 TYR A 46 3.321 -2.185 3.362 1.00 0.00 H new ATOM 0 HB3 TYR A 46 3.222 -3.844 2.804 1.00 0.00 H new ATOM 0 HD1 TYR A 46 5.645 -0.979 2.434 1.00 0.00 H new ATOM 0 HD2 TYR A 46 5.088 -5.127 3.226 1.00 0.00 H new ATOM 0 HE1 TYR A 46 8.057 -1.234 2.805 1.00 0.00 H new ATOM 0 HE2 TYR A 46 7.503 -5.386 3.576 1.00 0.00 H new ATOM 0 HH TYR A 46 9.759 -2.790 2.897 1.00 0.00 H new ATOM 652 N CYS A 47 2.851 -4.373 -0.119 1.00 0.00 N ATOM 653 CA CYS A 47 2.021 -5.411 -0.716 1.00 0.00 C ATOM 654 C CYS A 47 2.754 -6.745 -0.824 1.00 0.00 C ATOM 655 O CYS A 47 3.968 -6.795 -1.052 1.00 0.00 O ATOM 656 CB CYS A 47 1.544 -4.971 -2.100 1.00 0.00 C ATOM 657 SG CYS A 47 0.002 -5.776 -2.643 1.00 0.00 S ATOM 0 H CYS A 47 3.846 -4.444 -0.333 1.00 0.00 H new ATOM 0 HA CYS A 47 1.164 -5.557 -0.058 1.00 0.00 H new ATOM 0 HB2 CYS A 47 1.396 -3.891 -2.096 1.00 0.00 H new ATOM 0 HB3 CYS A 47 2.328 -5.182 -2.827 1.00 0.00 H new ATOM 662 N GLU A 48 1.995 -7.825 -0.666 1.00 0.00 N ATOM 663 CA GLU A 48 2.537 -9.175 -0.754 1.00 0.00 C ATOM 664 C GLU A 48 2.557 -9.652 -2.204 1.00 0.00 C ATOM 665 O GLU A 48 1.681 -9.301 -2.995 1.00 0.00 O ATOM 666 CB GLU A 48 1.702 -10.134 0.098 1.00 0.00 C ATOM 667 CG GLU A 48 2.100 -11.596 -0.046 1.00 0.00 C ATOM 668 CD GLU A 48 3.447 -11.900 0.581 1.00 0.00 C ATOM 669 OE1 GLU A 48 3.481 -12.225 1.787 1.00 0.00 O ATOM 670 OE2 GLU A 48 4.466 -11.813 -0.133 1.00 0.00 O ATOM 0 H GLU A 48 0.994 -7.789 -0.475 1.00 0.00 H new ATOM 0 HA GLU A 48 3.560 -9.161 -0.378 1.00 0.00 H new ATOM 0 HB2 GLU A 48 1.791 -9.845 1.145 1.00 0.00 H new ATOM 0 HB3 GLU A 48 0.652 -10.025 -0.174 1.00 0.00 H new ATOM 0 HG2 GLU A 48 1.338 -12.223 0.417 1.00 0.00 H new ATOM 0 HG3 GLU A 48 2.129 -11.858 -1.104 1.00 0.00 H new ATOM 677 N HIS A 49 3.559 -10.455 -2.546 1.00 0.00 N ATOM 678 CA HIS A 49 3.692 -10.984 -3.901 1.00 0.00 C ATOM 679 C HIS A 49 4.027 -9.879 -4.900 1.00 0.00 C ATOM 680 O HIS A 49 3.941 -10.080 -6.113 1.00 0.00 O ATOM 681 CB HIS A 49 2.407 -11.702 -4.323 1.00 0.00 C ATOM 682 CG HIS A 49 2.636 -13.101 -4.802 1.00 0.00 C ATOM 683 ND1 HIS A 49 3.042 -14.124 -3.971 1.00 0.00 N ATOM 684 CD2 HIS A 49 2.517 -13.647 -6.035 1.00 0.00 C ATOM 685 CE1 HIS A 49 3.164 -15.237 -4.671 1.00 0.00 C ATOM 686 NE2 HIS A 49 2.850 -14.975 -5.927 1.00 0.00 N ATOM 0 H HIS A 49 4.292 -10.755 -1.904 1.00 0.00 H new ATOM 0 HA HIS A 49 4.515 -11.699 -3.898 1.00 0.00 H new ATOM 0 HB2 HIS A 49 1.718 -11.723 -3.479 1.00 0.00 H new ATOM 0 HB3 HIS A 49 1.923 -11.130 -5.115 1.00 0.00 H new ATOM 0 HD2 HIS A 49 2.216 -13.134 -6.936 1.00 0.00 H new ATOM 0 HE1 HIS A 49 3.469 -16.198 -4.283 1.00 0.00 H new ATOM 0 HE2 HIS A 49 2.854 -15.649 -6.692 1.00 0.00 H new ATOM 695 N VAL A 50 4.415 -8.715 -4.389 1.00 0.00 N ATOM 696 CA VAL A 50 4.770 -7.586 -5.241 1.00 0.00 C ATOM 697 C VAL A 50 6.258 -7.268 -5.137 1.00 0.00 C ATOM 698 O VAL A 50 6.821 -6.596 -6.002 1.00 0.00 O ATOM 699 CB VAL A 50 3.956 -6.328 -4.881 1.00 0.00 C ATOM 700 CG1 VAL A 50 4.221 -5.216 -5.883 1.00 0.00 C ATOM 701 CG2 VAL A 50 2.473 -6.656 -4.816 1.00 0.00 C ATOM 0 H VAL A 50 4.492 -8.529 -3.389 1.00 0.00 H new ATOM 0 HA VAL A 50 4.534 -7.876 -6.265 1.00 0.00 H new ATOM 0 HB VAL A 50 4.272 -5.980 -3.897 1.00 0.00 H new ATOM 0 HG11 VAL A 50 3.638 -4.336 -5.613 1.00 0.00 H new ATOM 0 HG12 VAL A 50 5.282 -4.965 -5.876 1.00 0.00 H new ATOM 0 HG13 VAL A 50 3.934 -5.549 -6.880 1.00 0.00 H new ATOM 0 HG21 VAL A 50 1.912 -5.757 -4.561 1.00 0.00 H new ATOM 0 HG22 VAL A 50 2.140 -7.028 -5.785 1.00 0.00 H new ATOM 0 HG23 VAL A 50 2.302 -7.418 -4.056 1.00 0.00 H new ATOM 711 N ALA A 51 6.894 -7.761 -4.078 1.00 0.00 N ATOM 712 CA ALA A 51 8.317 -7.534 -3.866 1.00 0.00 C ATOM 713 C ALA A 51 9.154 -8.603 -4.563 1.00 0.00 C ATOM 714 O ALA A 51 10.352 -8.420 -4.780 1.00 0.00 O ATOM 715 CB ALA A 51 8.631 -7.497 -2.379 1.00 0.00 C ATOM 0 H ALA A 51 6.444 -8.321 -3.354 1.00 0.00 H new ATOM 0 HA ALA A 51 8.575 -6.569 -4.302 1.00 0.00 H new ATOM 0 HB1 ALA A 51 9.698 -7.327 -2.237 1.00 0.00 H new ATOM 0 HB2 ALA A 51 8.069 -6.690 -1.908 1.00 0.00 H new ATOM 0 HB3 ALA A 51 8.351 -8.447 -1.924 1.00 0.00 H new ATOM 721 N GLU A 52 8.520 -9.721 -4.914 1.00 0.00 N ATOM 722 CA GLU A 52 9.212 -10.815 -5.589 1.00 0.00 C ATOM 723 C GLU A 52 9.563 -10.432 -7.025 1.00 0.00 C ATOM 724 O GLU A 52 9.099 -11.058 -7.977 1.00 0.00 O ATOM 725 CB GLU A 52 8.349 -12.080 -5.586 1.00 0.00 C ATOM 726 CG GLU A 52 6.910 -11.835 -6.011 1.00 0.00 C ATOM 727 CD GLU A 52 6.506 -12.665 -7.216 1.00 0.00 C ATOM 728 OE1 GLU A 52 7.034 -12.406 -8.318 1.00 0.00 O ATOM 729 OE2 GLU A 52 5.663 -13.572 -7.056 1.00 0.00 O ATOM 0 H GLU A 52 7.529 -9.892 -4.742 1.00 0.00 H new ATOM 0 HA GLU A 52 10.135 -11.014 -5.045 1.00 0.00 H new ATOM 0 HB2 GLU A 52 8.796 -12.817 -6.254 1.00 0.00 H new ATOM 0 HB3 GLU A 52 8.355 -12.512 -4.585 1.00 0.00 H new ATOM 0 HG2 GLU A 52 6.245 -12.064 -5.178 1.00 0.00 H new ATOM 0 HG3 GLU A 52 6.779 -10.778 -6.242 1.00 0.00 H new ATOM 736 N GLY A 53 10.385 -9.396 -7.171 1.00 0.00 N ATOM 737 CA GLY A 53 10.784 -8.945 -8.493 1.00 0.00 C ATOM 738 C GLY A 53 9.605 -8.766 -9.433 1.00 0.00 C ATOM 739 O GLY A 53 9.684 -9.114 -10.611 1.00 0.00 O ATOM 0 H GLY A 53 10.781 -8.861 -6.398 1.00 0.00 H new ATOM 0 HA2 GLY A 53 11.319 -7.999 -8.404 1.00 0.00 H new ATOM 0 HA3 GLY A 53 11.480 -9.665 -8.923 1.00 0.00 H new ATOM 743 N THR A 54 8.508 -8.227 -8.908 1.00 0.00 N ATOM 744 CA THR A 54 7.308 -8.008 -9.707 1.00 0.00 C ATOM 745 C THR A 54 7.358 -6.658 -10.417 1.00 0.00 C ATOM 746 O THR A 54 8.368 -5.956 -10.366 1.00 0.00 O ATOM 747 CB THR A 54 6.062 -8.085 -8.823 1.00 0.00 C ATOM 748 OG1 THR A 54 6.333 -8.806 -7.635 1.00 0.00 O ATOM 749 CG2 THR A 54 4.885 -8.749 -9.504 1.00 0.00 C ATOM 0 H THR A 54 8.426 -7.935 -7.934 1.00 0.00 H new ATOM 0 HA THR A 54 7.261 -8.791 -10.463 1.00 0.00 H new ATOM 0 HB THR A 54 5.799 -7.050 -8.605 1.00 0.00 H new ATOM 0 HG1 THR A 54 5.653 -9.500 -7.511 1.00 0.00 H new ATOM 0 HG21 THR A 54 4.035 -8.771 -8.822 1.00 0.00 H new ATOM 0 HG22 THR A 54 4.618 -8.187 -10.399 1.00 0.00 H new ATOM 0 HG23 THR A 54 5.153 -9.768 -9.782 1.00 0.00 H new ATOM 757 N VAL A 55 6.261 -6.302 -11.078 1.00 0.00 N ATOM 758 CA VAL A 55 6.178 -5.038 -11.800 1.00 0.00 C ATOM 759 C VAL A 55 5.489 -3.968 -10.957 1.00 0.00 C ATOM 760 O VAL A 55 4.645 -4.274 -10.115 1.00 0.00 O ATOM 761 CB VAL A 55 5.416 -5.197 -13.128 1.00 0.00 C ATOM 762 CG1 VAL A 55 6.190 -6.091 -14.084 1.00 0.00 C ATOM 763 CG2 VAL A 55 4.020 -5.752 -12.883 1.00 0.00 C ATOM 0 H VAL A 55 5.417 -6.872 -11.128 1.00 0.00 H new ATOM 0 HA VAL A 55 7.201 -4.728 -12.012 1.00 0.00 H new ATOM 0 HB VAL A 55 5.315 -4.213 -13.586 1.00 0.00 H new ATOM 0 HG11 VAL A 55 5.636 -6.192 -15.017 1.00 0.00 H new ATOM 0 HG12 VAL A 55 7.165 -5.648 -14.287 1.00 0.00 H new ATOM 0 HG13 VAL A 55 6.325 -7.075 -13.634 1.00 0.00 H new ATOM 0 HG21 VAL A 55 3.498 -5.857 -13.834 1.00 0.00 H new ATOM 0 HG22 VAL A 55 4.095 -6.727 -12.401 1.00 0.00 H new ATOM 0 HG23 VAL A 55 3.465 -5.070 -12.238 1.00 0.00 H new ATOM 773 N LEU A 56 5.859 -2.712 -11.189 1.00 0.00 N ATOM 774 CA LEU A 56 5.282 -1.593 -10.450 1.00 0.00 C ATOM 775 C LEU A 56 5.867 -0.268 -10.928 1.00 0.00 C ATOM 776 O LEU A 56 7.081 -0.137 -11.082 1.00 0.00 O ATOM 777 CB LEU A 56 5.536 -1.757 -8.949 1.00 0.00 C ATOM 778 CG LEU A 56 6.895 -2.366 -8.587 1.00 0.00 C ATOM 779 CD1 LEU A 56 7.625 -1.487 -7.583 1.00 0.00 C ATOM 780 CD2 LEU A 56 6.725 -3.780 -8.042 1.00 0.00 C ATOM 0 H LEU A 56 6.556 -2.443 -11.883 1.00 0.00 H new ATOM 0 HA LEU A 56 4.207 -1.587 -10.633 1.00 0.00 H new ATOM 0 HB2 LEU A 56 5.454 -0.780 -8.473 1.00 0.00 H new ATOM 0 HB3 LEU A 56 4.750 -2.384 -8.529 1.00 0.00 H new ATOM 0 HG LEU A 56 7.497 -2.422 -9.494 1.00 0.00 H new ATOM 0 HD11 LEU A 56 8.588 -1.936 -7.338 1.00 0.00 H new ATOM 0 HD12 LEU A 56 7.785 -0.498 -8.013 1.00 0.00 H new ATOM 0 HD13 LEU A 56 7.027 -1.396 -6.677 1.00 0.00 H new ATOM 0 HD21 LEU A 56 7.702 -4.193 -7.791 1.00 0.00 H new ATOM 0 HD22 LEU A 56 6.102 -3.753 -7.148 1.00 0.00 H new ATOM 0 HD23 LEU A 56 6.249 -4.406 -8.797 1.00 0.00 H new ATOM 792 N TRP A 57 5.000 0.714 -11.158 1.00 0.00 N ATOM 793 CA TRP A 57 5.445 2.025 -11.613 1.00 0.00 C ATOM 794 C TRP A 57 4.434 3.108 -11.245 1.00 0.00 C ATOM 795 O TRP A 57 4.108 3.972 -12.058 1.00 0.00 O ATOM 796 CB TRP A 57 5.690 2.012 -13.125 1.00 0.00 C ATOM 797 CG TRP A 57 6.953 1.300 -13.498 1.00 0.00 C ATOM 798 CD1 TRP A 57 7.100 0.316 -14.434 1.00 0.00 C ATOM 799 CD2 TRP A 57 8.249 1.507 -12.927 1.00 0.00 C ATOM 800 NE1 TRP A 57 8.410 -0.101 -14.476 1.00 0.00 N ATOM 801 CE2 TRP A 57 9.134 0.616 -13.558 1.00 0.00 C ATOM 802 CE3 TRP A 57 8.744 2.363 -11.941 1.00 0.00 C ATOM 803 CZ2 TRP A 57 10.487 0.556 -13.231 1.00 0.00 C ATOM 804 CZ3 TRP A 57 10.085 2.302 -11.616 1.00 0.00 C ATOM 805 CH2 TRP A 57 10.943 1.405 -12.259 1.00 0.00 C ATOM 0 H TRP A 57 3.991 0.627 -11.037 1.00 0.00 H new ATOM 0 HA TRP A 57 6.383 2.256 -11.109 1.00 0.00 H new ATOM 0 HB2 TRP A 57 4.847 1.532 -13.622 1.00 0.00 H new ATOM 0 HB3 TRP A 57 5.734 3.038 -13.491 1.00 0.00 H new ATOM 0 HD1 TRP A 57 6.305 -0.077 -15.050 1.00 0.00 H new ATOM 0 HE1 TRP A 57 8.782 -0.825 -15.090 1.00 0.00 H new ATOM 0 HE3 TRP A 57 8.089 3.061 -11.441 1.00 0.00 H new ATOM 0 HZ2 TRP A 57 11.152 -0.136 -13.727 1.00 0.00 H new ATOM 0 HZ3 TRP A 57 10.477 2.958 -10.853 1.00 0.00 H new ATOM 0 HH2 TRP A 57 11.987 1.381 -11.983 1.00 0.00 H new ATOM 816 N GLY A 58 3.949 3.055 -10.007 1.00 0.00 N ATOM 817 CA GLY A 58 2.989 4.038 -9.543 1.00 0.00 C ATOM 818 C GLY A 58 1.580 3.760 -10.039 1.00 0.00 C ATOM 819 O GLY A 58 1.344 3.679 -11.245 1.00 0.00 O ATOM 0 H GLY A 58 4.205 2.348 -9.318 1.00 0.00 H new ATOM 0 HA2 GLY A 58 2.990 4.054 -8.453 1.00 0.00 H new ATOM 0 HA3 GLY A 58 3.299 5.028 -9.877 1.00 0.00 H new ATOM 823 N ASP A 59 0.641 3.618 -9.106 1.00 0.00 N ATOM 824 CA ASP A 59 -0.753 3.352 -9.451 1.00 0.00 C ATOM 825 C ASP A 59 -1.563 4.652 -9.521 1.00 0.00 C ATOM 826 O ASP A 59 -1.378 5.452 -10.438 1.00 0.00 O ATOM 827 CB ASP A 59 -1.369 2.367 -8.450 1.00 0.00 C ATOM 828 CG ASP A 59 -0.947 0.935 -8.714 1.00 0.00 C ATOM 829 OD1 ASP A 59 -0.080 0.722 -9.589 1.00 0.00 O ATOM 830 OD2 ASP A 59 -1.483 0.026 -8.047 1.00 0.00 O ATOM 0 H ASP A 59 0.821 3.683 -8.104 1.00 0.00 H new ATOM 0 HA ASP A 59 -0.782 2.897 -10.441 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -1.075 2.649 -7.439 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -2.456 2.437 -8.497 1.00 0.00 H new ATOM 835 N SER A 60 -2.457 4.864 -8.557 1.00 0.00 N ATOM 836 CA SER A 60 -3.275 6.071 -8.530 1.00 0.00 C ATOM 837 C SER A 60 -2.672 7.103 -7.587 1.00 0.00 C ATOM 838 O SER A 60 -2.622 8.293 -7.898 1.00 0.00 O ATOM 839 CB SER A 60 -4.704 5.738 -8.095 1.00 0.00 C ATOM 840 OG SER A 60 -5.159 4.545 -8.711 1.00 0.00 O ATOM 0 H SER A 60 -2.632 4.217 -7.788 1.00 0.00 H new ATOM 0 HA SER A 60 -3.301 6.489 -9.536 1.00 0.00 H new ATOM 0 HB2 SER A 60 -4.742 5.629 -7.011 1.00 0.00 H new ATOM 0 HB3 SER A 60 -5.368 6.562 -8.356 1.00 0.00 H new ATOM 0 HG SER A 60 -6.074 4.353 -8.416 1.00 0.00 H new ATOM 846 N GLY A 61 -2.208 6.634 -6.433 1.00 0.00 N ATOM 847 CA GLY A 61 -1.607 7.525 -5.462 1.00 0.00 C ATOM 848 C GLY A 61 -0.288 8.093 -5.945 1.00 0.00 C ATOM 849 O GLY A 61 0.146 9.148 -5.482 1.00 0.00 O ATOM 0 H GLY A 61 -2.238 5.653 -6.155 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -2.295 8.342 -5.247 1.00 0.00 H new ATOM 0 HA3 GLY A 61 -1.448 6.987 -4.527 1.00 0.00 H new ATOM 853 N THR A 62 0.356 7.393 -6.876 1.00 0.00 N ATOM 854 CA THR A 62 1.637 7.834 -7.415 1.00 0.00 C ATOM 855 C THR A 62 1.501 9.200 -8.083 1.00 0.00 C ATOM 856 O THR A 62 0.408 9.762 -8.148 1.00 0.00 O ATOM 857 CB THR A 62 2.186 6.803 -8.404 1.00 0.00 C ATOM 858 OG1 THR A 62 3.496 7.152 -8.813 1.00 0.00 O ATOM 859 CG2 THR A 62 1.337 6.662 -9.649 1.00 0.00 C ATOM 0 H THR A 62 0.011 6.519 -7.272 1.00 0.00 H new ATOM 0 HA THR A 62 2.342 7.928 -6.589 1.00 0.00 H new ATOM 0 HB THR A 62 2.180 5.853 -7.870 1.00 0.00 H new ATOM 0 HG1 THR A 62 3.513 7.278 -9.785 1.00 0.00 H new ATOM 0 HG21 THR A 62 1.780 5.916 -10.309 1.00 0.00 H new ATOM 0 HG22 THR A 62 0.331 6.348 -9.370 1.00 0.00 H new ATOM 0 HG23 THR A 62 1.287 7.620 -10.166 1.00 0.00 H new ATOM 867 N GLY A 63 2.622 9.739 -8.552 1.00 0.00 N ATOM 868 CA GLY A 63 2.614 11.052 -9.176 1.00 0.00 C ATOM 869 C GLY A 63 3.139 12.099 -8.216 1.00 0.00 C ATOM 870 O GLY A 63 4.329 12.412 -8.227 1.00 0.00 O ATOM 0 H GLY A 63 3.537 9.290 -8.512 1.00 0.00 H new ATOM 0 HA2 GLY A 63 3.227 11.037 -10.077 1.00 0.00 H new ATOM 0 HA3 GLY A 63 1.600 11.308 -9.484 1.00 0.00 H new ATOM 874 N PRO A 64 2.276 12.629 -7.332 1.00 0.00 N ATOM 875 CA PRO A 64 2.667 13.603 -6.328 1.00 0.00 C ATOM 876 C PRO A 64 3.064 12.902 -5.029 1.00 0.00 C ATOM 877 O PRO A 64 2.967 13.469 -3.941 1.00 0.00 O ATOM 878 CB PRO A 64 1.385 14.409 -6.141 1.00 0.00 C ATOM 879 CG PRO A 64 0.274 13.439 -6.403 1.00 0.00 C ATOM 880 CD PRO A 64 0.850 12.292 -7.208 1.00 0.00 C ATOM 0 HA PRO A 64 3.526 14.211 -6.612 1.00 0.00 H new ATOM 0 HB2 PRO A 64 1.321 14.820 -5.133 1.00 0.00 H new ATOM 0 HB3 PRO A 64 1.344 15.251 -6.832 1.00 0.00 H new ATOM 0 HG2 PRO A 64 -0.147 13.076 -5.465 1.00 0.00 H new ATOM 0 HG3 PRO A 64 -0.536 13.922 -6.950 1.00 0.00 H new ATOM 0 HD2 PRO A 64 0.708 11.337 -6.702 1.00 0.00 H new ATOM 0 HD3 PRO A 64 0.372 12.209 -8.184 1.00 0.00 H new ATOM 888 N CYS A 65 3.493 11.648 -5.174 1.00 0.00 N ATOM 889 CA CYS A 65 3.897 10.807 -4.055 1.00 0.00 C ATOM 890 C CYS A 65 4.932 11.489 -3.166 1.00 0.00 C ATOM 891 O CYS A 65 5.185 12.687 -3.287 1.00 0.00 O ATOM 892 CB CYS A 65 4.465 9.497 -4.597 1.00 0.00 C ATOM 893 SG CYS A 65 5.949 9.711 -5.629 1.00 0.00 S ATOM 0 H CYS A 65 3.569 11.187 -6.081 1.00 0.00 H new ATOM 0 HA CYS A 65 3.017 10.617 -3.440 1.00 0.00 H new ATOM 0 HB2 CYS A 65 4.708 8.843 -3.759 1.00 0.00 H new ATOM 0 HB3 CYS A 65 3.696 8.993 -5.183 1.00 0.00 H new ATOM 898 N ARG A 66 5.525 10.707 -2.269 1.00 0.00 N ATOM 899 CA ARG A 66 6.532 11.218 -1.349 1.00 0.00 C ATOM 900 C ARG A 66 7.937 10.854 -1.822 1.00 0.00 C ATOM 901 O ARG A 66 8.374 9.713 -1.677 1.00 0.00 O ATOM 902 CB ARG A 66 6.293 10.661 0.054 1.00 0.00 C ATOM 903 CG ARG A 66 4.911 10.981 0.609 1.00 0.00 C ATOM 904 CD ARG A 66 4.803 12.439 1.027 1.00 0.00 C ATOM 905 NE ARG A 66 4.024 12.601 2.252 1.00 0.00 N ATOM 906 CZ ARG A 66 4.399 12.127 3.439 1.00 0.00 C ATOM 907 NH1 ARG A 66 5.541 11.462 3.565 1.00 0.00 N ATOM 908 NH2 ARG A 66 3.631 12.321 4.502 1.00 0.00 N ATOM 0 H ARG A 66 5.323 9.713 -2.161 1.00 0.00 H new ATOM 0 HA ARG A 66 6.449 12.305 -1.322 1.00 0.00 H new ATOM 0 HB2 ARG A 66 6.426 9.579 0.034 1.00 0.00 H new ATOM 0 HB3 ARG A 66 7.049 11.063 0.729 1.00 0.00 H new ATOM 0 HG2 ARG A 66 4.155 10.760 -0.145 1.00 0.00 H new ATOM 0 HG3 ARG A 66 4.704 10.339 1.466 1.00 0.00 H new ATOM 0 HD2 ARG A 66 5.802 12.848 1.176 1.00 0.00 H new ATOM 0 HD3 ARG A 66 4.340 13.013 0.224 1.00 0.00 H new ATOM 0 HE ARG A 66 3.140 13.107 2.195 1.00 0.00 H new ATOM 0 HH11 ARG A 66 6.136 11.312 2.750 1.00 0.00 H new ATOM 0 HH12 ARG A 66 5.823 11.101 4.476 1.00 0.00 H new ATOM 0 HH21 ARG A 66 2.754 12.833 4.411 1.00 0.00 H new ATOM 0 HH22 ARG A 66 3.918 11.958 5.411 1.00 0.00 H new ATOM 922 N SER A 67 8.638 11.832 -2.386 1.00 0.00 N ATOM 923 CA SER A 67 9.992 11.613 -2.880 1.00 0.00 C ATOM 924 C SER A 67 10.947 11.306 -1.732 1.00 0.00 C ATOM 925 O SER A 67 10.563 11.536 -0.566 1.00 0.00 O ATOM 926 CB SER A 67 10.482 12.841 -3.651 1.00 0.00 C ATOM 927 OG SER A 67 10.203 12.719 -5.035 1.00 0.00 O ATOM 928 OXT SER A 67 12.072 10.837 -2.007 1.00 0.00 O ATOM 0 H SER A 67 8.291 12.783 -2.512 1.00 0.00 H new ATOM 0 HA SER A 67 9.972 10.755 -3.552 1.00 0.00 H new ATOM 0 HB2 SER A 67 10.002 13.737 -3.258 1.00 0.00 H new ATOM 0 HB3 SER A 67 11.555 12.963 -3.502 1.00 0.00 H new ATOM 0 HG SER A 67 10.524 13.517 -5.505 1.00 0.00 H new