USER MOD reduce.3.24.130724 H: found=0, std=0, add=349, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 349 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 45 CYS SG : rot 64:sc= 0.661 USER MOD Set 1.2: A 48 CYS SG : rot 171:sc= 0.299 USER MOD Set 1.3: A 53 HIS : no HD1:sc= -1.04 X(o=0.26,f=-0.11) USER MOD Set 1.4: A 58 CYS SG : rot -106:sc= 0.343 USER MOD Set 2.1: A 26 TYR OH : rot 31:sc= 0.337 USER MOD Set 2.2: A 28 CYS SG : rot -22:sc= 0.116 USER MOD Set 2.3: A 31 GLN :FLIP amide:sc= 0.602 F(o=-0.63,f=1.6) USER MOD Set 2.4: A 47 LYS NZ :NH3+ 147:sc= 0.507 (180deg=0) USER MOD Set 3.1: A 17 CYS SG : rot 63:sc= -0.32 USER MOD Set 3.2: A 22 SER OG : rot -139:sc= 1.27 USER MOD Set 3.3: A 35 CYS SG : rot 160:sc= 0.117 USER MOD Single : A 13 SER OG : rot 180:sc=-0.00314 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 CYS SG : rot 180:sc= 0.00092 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0.24) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ -159:sc= -0.282 (180deg=-0.723) USER MOD Single : A 40 CYS SG : rot -123:sc= 0.114 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 THR OG1 : rot -36:sc= 0.0822 USER MOD Single : A 50 CYS SG : rot 54:sc= 1 USER MOD Single : A 51 ASN : amide:sc= -0.422 X(o=-0.42,f=-0.0025) USER MOD Single : A 52 TYR OH : rot -140:sc= -0.686 USER MOD Single : A 54 THR OG1 : rot -72:sc= 0.107 USER MOD Single : A 55 THR OG1 : rot -54:sc= 0.933 USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 13 -0.612 -15.988 -30.053 1.00 54.55 N ATOM 2 CA SER A 13 -0.286 -16.547 -31.360 1.00 62.22 C ATOM 3 C SER A 13 1.004 -15.943 -31.903 1.00 1.40 C ATOM 4 O SER A 13 1.540 -16.398 -32.914 1.00 3.22 O ATOM 5 CB SER A 13 -1.433 -16.298 -32.343 1.00 43.24 C ATOM 6 OG SER A 13 -1.566 -17.376 -33.253 1.00 61.21 O ATOM 0 HA SER A 13 -0.142 -17.621 -31.244 1.00 62.22 H new ATOM 0 HB2 SER A 13 -2.365 -16.164 -31.794 1.00 43.24 H new ATOM 0 HB3 SER A 13 -1.252 -15.374 -32.892 1.00 43.24 H new ATOM 0 HG SER A 13 -2.306 -17.194 -33.870 1.00 61.21 H new ATOM 12 N LEU A 14 1.500 -14.913 -31.224 1.00 72.42 N ATOM 13 CA LEU A 14 2.729 -14.245 -31.638 1.00 21.44 C ATOM 14 C LEU A 14 3.918 -15.197 -31.565 1.00 53.30 C ATOM 15 O LEU A 14 3.929 -16.134 -30.765 1.00 32.42 O ATOM 16 CB LEU A 14 2.987 -13.020 -30.759 1.00 41.33 C ATOM 17 CG LEU A 14 2.198 -11.759 -31.116 1.00 61.12 C ATOM 18 CD1 LEU A 14 2.484 -11.339 -32.550 1.00 51.12 C ATOM 19 CD2 LEU A 14 0.708 -11.988 -30.912 1.00 11.13 C ATOM 0 H LEU A 14 1.070 -14.523 -30.385 1.00 72.42 H new ATOM 0 HA LEU A 14 2.608 -13.924 -32.673 1.00 21.44 H new ATOM 0 HB2 LEU A 14 2.762 -13.285 -29.726 1.00 41.33 H new ATOM 0 HB3 LEU A 14 4.050 -12.784 -30.803 1.00 41.33 H new ATOM 0 HG LEU A 14 2.516 -10.954 -30.453 1.00 61.12 H new ATOM 0 HD11 LEU A 14 1.914 -10.440 -32.786 1.00 51.12 H new ATOM 0 HD12 LEU A 14 3.549 -11.134 -32.664 1.00 51.12 H new ATOM 0 HD13 LEU A 14 2.194 -12.141 -33.229 1.00 51.12 H new ATOM 0 HD21 LEU A 14 0.162 -11.081 -31.171 1.00 11.13 H new ATOM 0 HD22 LEU A 14 0.375 -12.807 -31.550 1.00 11.13 H new ATOM 0 HD23 LEU A 14 0.518 -12.241 -29.869 1.00 11.13 H new ATOM 31 N LYS A 15 4.920 -14.951 -32.402 1.00 1.33 N ATOM 32 CA LYS A 15 6.116 -15.784 -32.430 1.00 64.40 C ATOM 33 C LYS A 15 7.280 -15.088 -31.730 1.00 61.14 C ATOM 34 O LYS A 15 7.121 -14.002 -31.174 1.00 41.43 O ATOM 35 CB LYS A 15 6.500 -16.112 -33.875 1.00 20.11 C ATOM 36 CG LYS A 15 5.317 -16.499 -34.745 1.00 42.40 C ATOM 37 CD LYS A 15 4.540 -17.658 -34.146 1.00 32.14 C ATOM 38 CE LYS A 15 5.403 -18.906 -34.025 1.00 34.20 C ATOM 39 NZ LYS A 15 4.591 -20.151 -34.093 1.00 24.40 N ATOM 0 H LYS A 15 4.927 -14.181 -33.071 1.00 1.33 H new ATOM 0 HA LYS A 15 5.896 -16.710 -31.899 1.00 64.40 H new ATOM 0 HB2 LYS A 15 6.997 -15.248 -34.315 1.00 20.11 H new ATOM 0 HB3 LYS A 15 7.222 -16.928 -33.874 1.00 20.11 H new ATOM 0 HG2 LYS A 15 4.656 -15.640 -34.865 1.00 42.40 H new ATOM 0 HG3 LYS A 15 5.670 -16.772 -35.740 1.00 42.40 H new ATOM 0 HD2 LYS A 15 4.166 -17.376 -33.162 1.00 32.14 H new ATOM 0 HD3 LYS A 15 3.671 -17.874 -34.767 1.00 32.14 H new ATOM 0 HE2 LYS A 15 6.145 -18.913 -34.823 1.00 34.20 H new ATOM 0 HE3 LYS A 15 5.949 -18.880 -33.082 1.00 34.20 H new ATOM 0 HZ1 LYS A 15 5.216 -20.978 -34.007 1.00 24.40 H new ATOM 0 HZ2 LYS A 15 3.899 -20.157 -33.316 1.00 24.40 H new ATOM 0 HZ3 LYS A 15 4.090 -20.189 -35.003 1.00 24.40 H new ATOM 53 N ALA A 16 8.448 -15.722 -31.762 1.00 11.23 N ATOM 54 CA ALA A 16 9.638 -15.162 -31.133 1.00 35.12 C ATOM 55 C ALA A 16 10.738 -14.916 -32.161 1.00 51.43 C ATOM 56 O ALA A 16 11.351 -15.857 -32.665 1.00 20.24 O ATOM 57 CB ALA A 16 10.138 -16.087 -30.034 1.00 5.14 C ATOM 0 H ALA A 16 8.595 -16.623 -32.217 1.00 11.23 H new ATOM 0 HA ALA A 16 9.368 -14.203 -30.691 1.00 35.12 H new ATOM 0 HB1 ALA A 16 11.027 -15.657 -29.573 1.00 5.14 H new ATOM 0 HB2 ALA A 16 9.361 -16.209 -29.280 1.00 5.14 H new ATOM 0 HB3 ALA A 16 10.385 -17.059 -30.461 1.00 5.14 H new ATOM 63 N CYS A 17 10.980 -13.646 -32.467 1.00 62.20 N ATOM 64 CA CYS A 17 12.005 -13.276 -33.437 1.00 74.52 C ATOM 65 C CYS A 17 13.332 -13.954 -33.111 1.00 62.20 C ATOM 66 O CYS A 17 13.617 -14.257 -31.952 1.00 40.35 O ATOM 67 CB CYS A 17 12.187 -11.758 -33.463 1.00 41.25 C ATOM 68 SG CYS A 17 13.025 -11.140 -34.941 1.00 12.21 S ATOM 0 H CYS A 17 10.481 -12.856 -32.058 1.00 62.20 H new ATOM 0 HA CYS A 17 11.678 -13.612 -34.421 1.00 74.52 H new ATOM 0 HB2 CYS A 17 11.208 -11.284 -33.389 1.00 41.25 H new ATOM 0 HB3 CYS A 17 12.755 -11.456 -32.583 1.00 41.25 H new ATOM 0 HG CYS A 17 12.302 -11.400 -35.990 1.00 12.21 H new ATOM 74 N ILE A 18 14.138 -14.191 -34.140 1.00 63.34 N ATOM 75 CA ILE A 18 15.434 -14.833 -33.963 1.00 40.43 C ATOM 76 C ILE A 18 16.490 -13.828 -33.514 1.00 70.44 C ATOM 77 O ILE A 18 17.657 -14.176 -33.338 1.00 15.35 O ATOM 78 CB ILE A 18 15.907 -15.513 -35.261 1.00 24.24 C ATOM 79 CG1 ILE A 18 16.174 -14.466 -36.344 1.00 11.34 C ATOM 80 CG2 ILE A 18 14.874 -16.524 -35.736 1.00 41.20 C ATOM 81 CD1 ILE A 18 16.663 -15.056 -37.647 1.00 72.43 C ATOM 0 H ILE A 18 13.916 -13.948 -35.105 1.00 63.34 H new ATOM 0 HA ILE A 18 15.307 -15.591 -33.190 1.00 40.43 H new ATOM 0 HB ILE A 18 16.838 -16.042 -35.058 1.00 24.24 H new ATOM 0 HG12 ILE A 18 15.258 -13.905 -36.530 1.00 11.34 H new ATOM 0 HG13 ILE A 18 16.914 -13.755 -35.976 1.00 11.34 H new ATOM 0 HG21 ILE A 18 15.223 -16.996 -36.654 1.00 41.20 H new ATOM 0 HG22 ILE A 18 14.730 -17.285 -34.969 1.00 41.20 H new ATOM 0 HG23 ILE A 18 13.928 -16.016 -35.926 1.00 41.20 H new ATOM 0 HD11 ILE A 18 16.831 -14.256 -38.368 1.00 72.43 H new ATOM 0 HD12 ILE A 18 17.596 -15.593 -37.476 1.00 72.43 H new ATOM 0 HD13 ILE A 18 15.914 -15.745 -38.038 1.00 72.43 H new ATOM 93 N ARG A 19 16.070 -12.580 -33.332 1.00 35.11 N ATOM 94 CA ARG A 19 16.980 -11.524 -32.904 1.00 51.21 C ATOM 95 C ARG A 19 16.897 -11.314 -31.394 1.00 31.31 C ATOM 96 O ARG A 19 17.828 -11.649 -30.660 1.00 23.30 O ATOM 97 CB ARG A 19 16.654 -10.217 -33.628 1.00 13.22 C ATOM 98 CG ARG A 19 16.681 -10.337 -35.143 1.00 53.33 C ATOM 99 CD ARG A 19 17.335 -9.124 -35.787 1.00 14.43 C ATOM 100 NE ARG A 19 18.781 -9.282 -35.911 1.00 15.31 N ATOM 101 CZ ARG A 19 19.588 -8.332 -36.370 1.00 44.33 C ATOM 102 NH1 ARG A 19 19.092 -7.162 -36.747 1.00 25.50 N ATOM 103 NH2 ARG A 19 20.894 -8.551 -36.452 1.00 0.44 N ATOM 0 H ARG A 19 15.107 -12.276 -33.474 1.00 35.11 H new ATOM 0 HA ARG A 19 17.995 -11.829 -33.157 1.00 51.21 H new ATOM 0 HB2 ARG A 19 15.667 -9.875 -33.317 1.00 13.22 H new ATOM 0 HB3 ARG A 19 17.368 -9.453 -33.320 1.00 13.22 H new ATOM 0 HG2 ARG A 19 17.224 -11.238 -35.428 1.00 53.33 H new ATOM 0 HG3 ARG A 19 15.664 -10.445 -35.519 1.00 53.33 H new ATOM 0 HD2 ARG A 19 16.902 -8.961 -36.774 1.00 14.43 H new ATOM 0 HD3 ARG A 19 17.117 -8.237 -35.193 1.00 14.43 H new ATOM 0 HE ARG A 19 19.194 -10.171 -35.630 1.00 15.31 H new ATOM 0 HH11 ARG A 19 18.089 -6.990 -36.685 1.00 25.50 H new ATOM 0 HH12 ARG A 19 19.714 -6.434 -37.099 1.00 25.50 H new ATOM 0 HH21 ARG A 19 21.280 -9.450 -36.162 1.00 0.44 H new ATOM 0 HH22 ARG A 19 21.512 -7.821 -36.805 1.00 0.44 H new ATOM 117 N CYS A 20 15.780 -10.759 -30.939 1.00 40.24 N ATOM 118 CA CYS A 20 15.577 -10.504 -29.517 1.00 64.12 C ATOM 119 C CYS A 20 14.291 -11.160 -29.025 1.00 61.01 C ATOM 120 O CYS A 20 13.745 -10.780 -27.991 1.00 15.34 O ATOM 121 CB CYS A 20 15.530 -8.999 -29.249 1.00 44.34 C ATOM 122 SG CYS A 20 14.453 -8.082 -30.376 1.00 71.43 S ATOM 0 H CYS A 20 15.001 -10.477 -31.534 1.00 40.24 H new ATOM 0 HA CYS A 20 16.416 -10.937 -28.972 1.00 64.12 H new ATOM 0 HB2 CYS A 20 15.193 -8.833 -28.226 1.00 44.34 H new ATOM 0 HB3 CYS A 20 16.540 -8.596 -29.321 1.00 44.34 H new ATOM 0 HG CYS A 20 14.478 -6.819 -30.068 1.00 71.43 H new ATOM 128 N ASN A 21 13.813 -12.148 -29.775 1.00 52.45 N ATOM 129 CA ASN A 21 12.590 -12.856 -29.416 1.00 43.11 C ATOM 130 C ASN A 21 11.450 -11.877 -29.156 1.00 25.21 C ATOM 131 O ASN A 21 11.050 -11.664 -28.011 1.00 11.14 O ATOM 132 CB ASN A 21 12.823 -13.726 -28.178 1.00 25.00 C ATOM 133 CG ASN A 21 14.150 -14.458 -28.228 1.00 63.52 C ATOM 134 OD1 ASN A 21 14.480 -15.102 -29.225 1.00 52.22 O ATOM 135 ND2 ASN A 21 14.919 -14.363 -27.150 1.00 70.13 N ATOM 0 H ASN A 21 14.254 -12.476 -30.634 1.00 52.45 H new ATOM 0 HA ASN A 21 12.312 -13.495 -30.254 1.00 43.11 H new ATOM 0 HB2 ASN A 21 12.790 -13.100 -27.286 1.00 25.00 H new ATOM 0 HB3 ASN A 21 12.014 -14.451 -28.089 1.00 25.00 H new ATOM 0 HD21 ASN A 21 15.823 -14.834 -27.125 1.00 70.13 H new ATOM 0 HD22 ASN A 21 14.606 -13.819 -26.346 1.00 70.13 H new ATOM 142 N SER A 22 10.931 -11.284 -30.225 1.00 72.44 N ATOM 143 CA SER A 22 9.839 -10.324 -30.112 1.00 71.51 C ATOM 144 C SER A 22 8.547 -10.900 -30.683 1.00 60.42 C ATOM 145 O SER A 22 8.554 -11.862 -31.452 1.00 13.13 O ATOM 146 CB SER A 22 10.196 -9.025 -30.838 1.00 40.32 C ATOM 147 OG SER A 22 9.501 -8.921 -32.069 1.00 55.02 O ATOM 0 H SER A 22 11.249 -11.451 -31.180 1.00 72.44 H new ATOM 0 HA SER A 22 9.685 -10.110 -29.054 1.00 71.51 H new ATOM 0 HB2 SER A 22 9.951 -8.172 -30.205 1.00 40.32 H new ATOM 0 HB3 SER A 22 11.270 -8.989 -31.019 1.00 40.32 H new ATOM 0 HG SER A 22 10.103 -8.564 -32.755 1.00 55.02 H new ATOM 153 N PRO A 23 7.411 -10.298 -30.301 1.00 72.43 N ATOM 154 CA PRO A 23 6.090 -10.734 -30.762 1.00 15.11 C ATOM 155 C PRO A 23 5.865 -10.435 -32.240 1.00 53.44 C ATOM 156 O PRO A 23 5.555 -9.304 -32.614 1.00 32.33 O ATOM 157 CB PRO A 23 5.125 -9.919 -29.898 1.00 14.23 C ATOM 158 CG PRO A 23 5.897 -8.705 -29.512 1.00 55.40 C ATOM 159 CD PRO A 23 7.329 -9.147 -29.387 1.00 62.45 C ATOM 0 HA PRO A 23 5.961 -11.812 -30.667 1.00 15.11 H new ATOM 0 HB2 PRO A 23 4.224 -9.656 -30.451 1.00 14.23 H new ATOM 0 HB3 PRO A 23 4.807 -10.482 -29.020 1.00 14.23 H new ATOM 0 HG2 PRO A 23 5.794 -7.922 -30.263 1.00 55.40 H new ATOM 0 HG3 PRO A 23 5.532 -8.293 -28.571 1.00 55.40 H new ATOM 0 HD2 PRO A 23 8.021 -8.355 -29.675 1.00 62.45 H new ATOM 0 HD3 PRO A 23 7.575 -9.428 -28.363 1.00 62.45 H new ATOM 167 N ALA A 24 6.021 -11.457 -33.077 1.00 62.21 N ATOM 168 CA ALA A 24 5.832 -11.302 -34.514 1.00 41.21 C ATOM 169 C ALA A 24 4.459 -11.805 -34.944 1.00 65.22 C ATOM 170 O ALA A 24 4.055 -12.915 -34.595 1.00 50.24 O ATOM 171 CB ALA A 24 6.928 -12.038 -35.272 1.00 33.23 C ATOM 0 H ALA A 24 6.277 -12.400 -32.784 1.00 62.21 H new ATOM 0 HA ALA A 24 5.891 -10.240 -34.752 1.00 41.21 H new ATOM 0 HB1 ALA A 24 6.775 -11.914 -36.344 1.00 33.23 H new ATOM 0 HB2 ALA A 24 7.900 -11.629 -34.995 1.00 33.23 H new ATOM 0 HB3 ALA A 24 6.895 -13.098 -35.021 1.00 33.23 H new ATOM 177 N LYS A 25 3.743 -10.982 -35.702 1.00 1.21 N ATOM 178 CA LYS A 25 2.413 -11.343 -36.180 1.00 31.24 C ATOM 179 C LYS A 25 2.450 -12.665 -36.940 1.00 23.15 C ATOM 180 O LYS A 25 2.960 -12.736 -38.059 1.00 34.45 O ATOM 181 CB LYS A 25 1.857 -10.239 -37.083 1.00 11.43 C ATOM 182 CG LYS A 25 0.424 -10.481 -37.526 1.00 64.31 C ATOM 183 CD LYS A 25 -0.554 -10.288 -36.380 1.00 22.54 C ATOM 184 CE LYS A 25 -1.197 -11.604 -35.969 1.00 32.22 C ATOM 185 NZ LYS A 25 -1.991 -11.466 -34.716 1.00 72.30 N ATOM 0 H LYS A 25 4.061 -10.060 -35.999 1.00 1.21 H new ATOM 0 HA LYS A 25 1.761 -11.459 -35.314 1.00 31.24 H new ATOM 0 HB2 LYS A 25 1.909 -9.287 -36.554 1.00 11.43 H new ATOM 0 HB3 LYS A 25 2.491 -10.149 -37.965 1.00 11.43 H new ATOM 0 HG2 LYS A 25 0.173 -9.799 -38.338 1.00 64.31 H new ATOM 0 HG3 LYS A 25 0.330 -11.493 -37.919 1.00 64.31 H new ATOM 0 HD2 LYS A 25 -0.034 -9.853 -35.526 1.00 22.54 H new ATOM 0 HD3 LYS A 25 -1.328 -9.580 -36.676 1.00 22.54 H new ATOM 0 HE2 LYS A 25 -1.844 -11.958 -36.772 1.00 32.22 H new ATOM 0 HE3 LYS A 25 -0.423 -12.358 -35.827 1.00 32.22 H new ATOM 0 HZ1 LYS A 25 -2.413 -12.384 -34.469 1.00 72.30 H new ATOM 0 HZ2 LYS A 25 -1.369 -11.152 -33.944 1.00 72.30 H new ATOM 0 HZ3 LYS A 25 -2.746 -10.765 -34.859 1.00 72.30 H new ATOM 199 N TYR A 26 1.903 -13.709 -36.327 1.00 14.54 N ATOM 200 CA TYR A 26 1.874 -15.029 -36.945 1.00 5.43 C ATOM 201 C TYR A 26 0.660 -15.177 -37.857 1.00 41.45 C ATOM 202 O TYR A 26 -0.458 -14.819 -37.484 1.00 13.24 O ATOM 203 CB TYR A 26 1.854 -16.118 -35.872 1.00 74.34 C ATOM 204 CG TYR A 26 1.520 -17.492 -36.408 1.00 73.25 C ATOM 205 CD1 TYR A 26 2.168 -18.000 -37.526 1.00 43.44 C ATOM 206 CD2 TYR A 26 0.555 -18.282 -35.795 1.00 32.24 C ATOM 207 CE1 TYR A 26 1.865 -19.254 -38.020 1.00 11.23 C ATOM 208 CE2 TYR A 26 0.246 -19.538 -36.281 1.00 1.42 C ATOM 209 CZ TYR A 26 0.903 -20.019 -37.393 1.00 31.42 C ATOM 210 OH TYR A 26 0.600 -21.269 -37.881 1.00 2.15 O ATOM 0 H TYR A 26 1.474 -13.667 -35.403 1.00 14.54 H new ATOM 0 HA TYR A 26 2.775 -15.139 -37.548 1.00 5.43 H new ATOM 0 HB2 TYR A 26 2.829 -16.154 -35.385 1.00 74.34 H new ATOM 0 HB3 TYR A 26 1.126 -15.849 -35.107 1.00 74.34 H new ATOM 0 HD1 TYR A 26 2.922 -17.404 -38.018 1.00 43.44 H new ATOM 0 HD2 TYR A 26 0.038 -17.908 -34.924 1.00 32.24 H new ATOM 0 HE1 TYR A 26 2.378 -19.633 -38.892 1.00 11.23 H new ATOM 0 HE2 TYR A 26 -0.506 -20.139 -35.792 1.00 1.42 H new ATOM 0 HH TYR A 26 1.398 -21.662 -38.292 1.00 2.15 H new ATOM 220 N ASP A 27 0.888 -15.707 -39.054 1.00 73.02 N ATOM 221 CA ASP A 27 -0.187 -15.905 -40.020 1.00 4.15 C ATOM 222 C ASP A 27 -0.244 -17.359 -40.479 1.00 35.32 C ATOM 223 O ASP A 27 0.429 -17.745 -41.435 1.00 41.34 O ATOM 224 CB ASP A 27 0.007 -14.984 -41.226 1.00 31.34 C ATOM 225 CG ASP A 27 -0.997 -13.848 -41.254 1.00 35.24 C ATOM 226 OD1 ASP A 27 -2.131 -14.071 -41.728 1.00 24.34 O ATOM 227 OD2 ASP A 27 -0.649 -12.738 -40.802 1.00 1.34 O ATOM 0 H ASP A 27 1.807 -16.007 -39.379 1.00 73.02 H new ATOM 0 HA ASP A 27 -1.130 -15.659 -39.533 1.00 4.15 H new ATOM 0 HB2 ASP A 27 1.016 -14.573 -41.207 1.00 31.34 H new ATOM 0 HB3 ASP A 27 -0.082 -15.567 -42.143 1.00 31.34 H new ATOM 232 N CYS A 28 -1.051 -18.159 -39.790 1.00 72.43 N ATOM 233 CA CYS A 28 -1.194 -19.572 -40.126 1.00 42.21 C ATOM 234 C CYS A 28 -1.627 -19.743 -41.579 1.00 42.24 C ATOM 235 O CYS A 28 -1.409 -20.795 -42.181 1.00 13.44 O ATOM 236 CB CYS A 28 -2.211 -20.237 -39.196 1.00 63.42 C ATOM 237 SG CYS A 28 -2.481 -21.992 -39.534 1.00 43.22 S ATOM 0 H CYS A 28 -1.615 -17.854 -38.997 1.00 72.43 H new ATOM 0 HA CYS A 28 -0.224 -20.053 -39.996 1.00 42.21 H new ATOM 0 HB2 CYS A 28 -1.874 -20.124 -38.166 1.00 63.42 H new ATOM 0 HB3 CYS A 28 -3.162 -19.711 -39.280 1.00 63.42 H new ATOM 0 HG CYS A 28 -2.138 -22.256 -40.760 1.00 43.22 H new ATOM 243 N TYR A 29 -2.241 -18.705 -42.134 1.00 21.53 N ATOM 244 CA TYR A 29 -2.707 -18.743 -43.516 1.00 33.20 C ATOM 245 C TYR A 29 -1.597 -19.209 -44.453 1.00 53.22 C ATOM 246 O TYR A 29 -1.784 -20.136 -45.242 1.00 74.22 O ATOM 247 CB TYR A 29 -3.207 -17.362 -43.945 1.00 74.22 C ATOM 248 CG TYR A 29 -4.619 -17.372 -44.486 1.00 53.40 C ATOM 249 CD1 TYR A 29 -5.712 -17.316 -43.631 1.00 34.34 C ATOM 250 CD2 TYR A 29 -4.860 -17.436 -45.853 1.00 41.51 C ATOM 251 CE1 TYR A 29 -7.004 -17.324 -44.120 1.00 1.15 C ATOM 252 CE2 TYR A 29 -6.148 -17.444 -46.351 1.00 70.24 C ATOM 253 CZ TYR A 29 -7.216 -17.387 -45.482 1.00 14.31 C ATOM 254 OH TYR A 29 -8.501 -17.396 -45.974 1.00 20.23 O ATOM 0 H TYR A 29 -2.428 -17.827 -41.649 1.00 21.53 H new ATOM 0 HA TYR A 29 -3.530 -19.455 -43.576 1.00 33.20 H new ATOM 0 HB2 TYR A 29 -3.158 -16.686 -43.092 1.00 74.22 H new ATOM 0 HB3 TYR A 29 -2.537 -16.963 -44.707 1.00 74.22 H new ATOM 0 HD1 TYR A 29 -5.549 -17.265 -42.565 1.00 34.34 H new ATOM 0 HD2 TYR A 29 -4.026 -17.480 -46.538 1.00 41.51 H new ATOM 0 HE1 TYR A 29 -7.843 -17.281 -43.441 1.00 1.15 H new ATOM 0 HE2 TYR A 29 -6.317 -17.495 -47.416 1.00 70.24 H new ATOM 0 HH TYR A 29 -8.476 -17.442 -46.953 1.00 20.23 H new ATOM 264 N LEU A 30 -0.442 -18.560 -44.360 1.00 4.24 N ATOM 265 CA LEU A 30 0.700 -18.906 -45.198 1.00 14.30 C ATOM 266 C LEU A 30 1.909 -19.278 -44.346 1.00 30.32 C ATOM 267 O LEU A 30 3.038 -19.312 -44.835 1.00 44.31 O ATOM 268 CB LEU A 30 1.052 -17.739 -46.123 1.00 14.34 C ATOM 269 CG LEU A 30 -0.080 -17.219 -47.008 1.00 4.02 C ATOM 270 CD1 LEU A 30 0.441 -16.175 -47.983 1.00 62.44 C ATOM 271 CD2 LEU A 30 -0.743 -18.367 -47.756 1.00 31.10 C ATOM 0 H LEU A 30 -0.272 -17.791 -43.712 1.00 4.24 H new ATOM 0 HA LEU A 30 0.426 -19.771 -45.803 1.00 14.30 H new ATOM 0 HB2 LEU A 30 1.416 -16.914 -45.511 1.00 14.34 H new ATOM 0 HB3 LEU A 30 1.877 -18.047 -46.766 1.00 14.34 H new ATOM 0 HG LEU A 30 -0.828 -16.748 -46.369 1.00 4.02 H new ATOM 0 HD11 LEU A 30 -0.379 -15.816 -48.605 1.00 62.44 H new ATOM 0 HD12 LEU A 30 0.868 -15.340 -47.428 1.00 62.44 H new ATOM 0 HD13 LEU A 30 1.209 -16.620 -48.616 1.00 62.44 H new ATOM 0 HD21 LEU A 30 -1.547 -17.978 -48.381 1.00 31.10 H new ATOM 0 HD22 LEU A 30 -0.005 -18.867 -48.383 1.00 31.10 H new ATOM 0 HD23 LEU A 30 -1.153 -19.079 -47.040 1.00 31.10 H new ATOM 283 N GLN A 31 1.663 -19.557 -43.069 1.00 30.13 N ATOM 284 CA GLN A 31 2.732 -19.928 -42.150 1.00 62.14 C ATOM 285 C GLN A 31 3.869 -18.911 -42.198 1.00 23.35 C ATOM 286 O GLN A 31 5.034 -19.277 -42.358 1.00 45.25 O ATOM 287 CB GLN A 31 3.264 -21.322 -42.487 1.00 64.41 C ATOM 288 CG GLN A 31 2.259 -22.434 -42.234 1.00 15.13 C ATOM 289 CD GLN A 31 1.778 -22.469 -40.796 1.00 31.42 C ATOM 290 OE1 GLN A 31 2.708 -22.347 -39.857 1.00 1.42 O flip ATOM 291 NE2 GLN A 31 0.583 -22.603 -40.533 1.00 32.40 N flip ATOM 0 H GLN A 31 0.734 -19.533 -42.649 1.00 30.13 H new ATOM 0 HA GLN A 31 2.321 -19.939 -41.141 1.00 62.14 H new ATOM 0 HB2 GLN A 31 3.562 -21.344 -43.535 1.00 64.41 H new ATOM 0 HB3 GLN A 31 4.160 -21.512 -41.897 1.00 64.41 H new ATOM 0 HG2 GLN A 31 1.403 -22.303 -42.896 1.00 15.13 H new ATOM 0 HG3 GLN A 31 2.713 -23.393 -42.485 1.00 15.13 H new ATOM 0 HE21 GLN A 31 -0.098 -22.693 -41.287 1.00 32.40 H new ATOM 0 HE22 GLN A 31 0.274 -22.624 -39.561 1.00 32.40 H new ATOM 300 N ARG A 32 3.522 -17.637 -42.061 1.00 62.41 N ATOM 301 CA ARG A 32 4.513 -16.568 -42.092 1.00 24.12 C ATOM 302 C ARG A 32 4.427 -15.711 -40.832 1.00 22.40 C ATOM 303 O ARG A 32 3.360 -15.570 -40.237 1.00 34.44 O ATOM 304 CB ARG A 32 4.314 -15.693 -43.331 1.00 34.23 C ATOM 305 CG ARG A 32 3.154 -14.719 -43.208 1.00 2.22 C ATOM 306 CD ARG A 32 2.605 -14.331 -44.573 1.00 13.30 C ATOM 307 NE ARG A 32 3.561 -13.540 -45.343 1.00 43.31 N ATOM 308 CZ ARG A 32 3.728 -12.232 -45.185 1.00 52.04 C ATOM 309 NH1 ARG A 32 3.007 -11.571 -44.290 1.00 74.14 N ATOM 310 NH2 ARG A 32 4.619 -11.582 -45.924 1.00 70.13 N ATOM 0 H ARG A 32 2.562 -17.319 -41.927 1.00 62.41 H new ATOM 0 HA ARG A 32 5.502 -17.025 -42.134 1.00 24.12 H new ATOM 0 HB2 ARG A 32 5.229 -15.133 -43.521 1.00 34.23 H new ATOM 0 HB3 ARG A 32 4.148 -16.335 -44.196 1.00 34.23 H new ATOM 0 HG2 ARG A 32 2.361 -15.169 -42.610 1.00 2.22 H new ATOM 0 HG3 ARG A 32 3.483 -13.824 -42.679 1.00 2.22 H new ATOM 0 HD2 ARG A 32 2.348 -15.232 -45.130 1.00 13.30 H new ATOM 0 HD3 ARG A 32 1.684 -13.762 -44.445 1.00 13.30 H new ATOM 0 HE ARG A 32 4.132 -14.018 -46.040 1.00 43.31 H new ATOM 0 HH11 ARG A 32 2.322 -12.067 -43.720 1.00 74.14 H new ATOM 0 HH12 ARG A 32 3.138 -10.566 -44.171 1.00 74.14 H new ATOM 0 HH21 ARG A 32 5.176 -12.087 -46.613 1.00 70.13 H new ATOM 0 HH22 ARG A 32 4.747 -10.577 -45.802 1.00 70.13 H new ATOM 324 N ALA A 33 5.558 -15.140 -40.433 1.00 72.40 N ATOM 325 CA ALA A 33 5.611 -14.296 -39.245 1.00 21.14 C ATOM 326 C ALA A 33 6.298 -12.968 -39.545 1.00 52.21 C ATOM 327 O ALA A 33 7.263 -12.915 -40.311 1.00 45.10 O ATOM 328 CB ALA A 33 6.326 -15.019 -38.114 1.00 72.44 C ATOM 0 H ALA A 33 6.451 -15.246 -40.915 1.00 72.40 H new ATOM 0 HA ALA A 33 4.588 -14.084 -38.935 1.00 21.14 H new ATOM 0 HB1 ALA A 33 6.358 -14.377 -37.234 1.00 72.44 H new ATOM 0 HB2 ALA A 33 5.791 -15.938 -37.874 1.00 72.44 H new ATOM 0 HB3 ALA A 33 7.343 -15.262 -38.423 1.00 72.44 H new ATOM 334 N THR A 34 5.797 -11.897 -38.939 1.00 23.15 N ATOM 335 CA THR A 34 6.362 -10.569 -39.142 1.00 33.41 C ATOM 336 C THR A 34 6.659 -9.887 -37.812 1.00 5.30 C ATOM 337 O THR A 34 5.754 -9.651 -37.009 1.00 54.04 O ATOM 338 CB THR A 34 5.415 -9.675 -39.964 1.00 43.13 C ATOM 339 OG1 THR A 34 4.356 -10.464 -40.520 1.00 65.22 O ATOM 340 CG2 THR A 34 6.169 -8.970 -41.082 1.00 71.24 C ATOM 0 H THR A 34 5.000 -11.923 -38.303 1.00 23.15 H new ATOM 0 HA THR A 34 7.293 -10.704 -39.693 1.00 33.41 H new ATOM 0 HB THR A 34 4.995 -8.920 -39.299 1.00 43.13 H new ATOM 0 HG1 THR A 34 3.757 -9.888 -41.040 1.00 65.22 H new ATOM 0 HG21 THR A 34 5.479 -8.345 -41.648 1.00 71.24 H new ATOM 0 HG22 THR A 34 6.955 -8.348 -40.655 1.00 71.24 H new ATOM 0 HG23 THR A 34 6.614 -9.712 -41.745 1.00 71.24 H new ATOM 348 N CYS A 35 7.928 -9.573 -37.583 1.00 73.14 N ATOM 349 CA CYS A 35 8.343 -8.917 -36.348 1.00 75.31 C ATOM 350 C CYS A 35 7.625 -7.584 -36.172 1.00 1.03 C ATOM 351 O CYS A 35 7.724 -6.696 -37.019 1.00 30.33 O ATOM 352 CB CYS A 35 9.857 -8.699 -36.345 1.00 1.31 C ATOM 353 SG CYS A 35 10.488 -7.920 -34.841 1.00 73.42 S ATOM 0 H CYS A 35 8.688 -9.762 -38.236 1.00 73.14 H new ATOM 0 HA CYS A 35 8.075 -9.566 -35.514 1.00 75.31 H new ATOM 0 HB2 CYS A 35 10.352 -9.661 -36.478 1.00 1.31 H new ATOM 0 HB3 CYS A 35 10.126 -8.081 -37.202 1.00 1.31 H new ATOM 0 HG CYS A 35 11.762 -8.155 -34.732 1.00 73.42 H new ATOM 359 N LYS A 36 6.900 -7.448 -35.067 1.00 32.33 N ATOM 360 CA LYS A 36 6.163 -6.224 -34.778 1.00 1.23 C ATOM 361 C LYS A 36 6.964 -5.313 -33.853 1.00 72.43 C ATOM 362 O LYS A 36 6.425 -4.758 -32.895 1.00 75.23 O ATOM 363 CB LYS A 36 4.811 -6.555 -34.141 1.00 33.23 C ATOM 364 CG LYS A 36 3.860 -7.280 -35.077 1.00 74.31 C ATOM 365 CD LYS A 36 3.276 -6.337 -36.117 1.00 42.52 C ATOM 366 CE LYS A 36 3.118 -7.024 -37.466 1.00 43.52 C ATOM 367 NZ LYS A 36 1.690 -7.121 -37.876 1.00 24.20 N ATOM 0 H LYS A 36 6.807 -8.173 -34.355 1.00 32.33 H new ATOM 0 HA LYS A 36 5.995 -5.700 -35.719 1.00 1.23 H new ATOM 0 HB2 LYS A 36 4.976 -7.170 -33.256 1.00 33.23 H new ATOM 0 HB3 LYS A 36 4.342 -5.631 -33.804 1.00 33.23 H new ATOM 0 HG2 LYS A 36 4.388 -8.092 -35.576 1.00 74.31 H new ATOM 0 HG3 LYS A 36 3.053 -7.732 -34.500 1.00 74.31 H new ATOM 0 HD2 LYS A 36 2.306 -5.974 -35.777 1.00 42.52 H new ATOM 0 HD3 LYS A 36 3.923 -5.466 -36.224 1.00 42.52 H new ATOM 0 HE2 LYS A 36 3.676 -6.472 -38.222 1.00 43.52 H new ATOM 0 HE3 LYS A 36 3.550 -8.023 -37.417 1.00 43.52 H new ATOM 0 HZ1 LYS A 36 1.582 -7.876 -38.583 1.00 24.20 H new ATOM 0 HZ2 LYS A 36 1.104 -7.339 -37.045 1.00 24.20 H new ATOM 0 HZ3 LYS A 36 1.385 -6.216 -38.287 1.00 24.20 H new ATOM 381 N ARG A 37 8.252 -5.163 -34.146 1.00 23.51 N ATOM 382 CA ARG A 37 9.125 -4.319 -33.339 1.00 24.52 C ATOM 383 C ARG A 37 9.444 -3.015 -34.065 1.00 41.40 C ATOM 384 O ARG A 37 9.235 -2.900 -35.273 1.00 10.41 O ATOM 385 CB ARG A 37 10.422 -5.061 -33.007 1.00 54.40 C ATOM 386 CG ARG A 37 11.215 -4.426 -31.878 1.00 3.43 C ATOM 387 CD ARG A 37 11.769 -5.475 -30.927 1.00 15.42 C ATOM 388 NE ARG A 37 12.166 -4.899 -29.646 1.00 74.32 N ATOM 389 CZ ARG A 37 11.302 -4.532 -28.705 1.00 41.30 C ATOM 390 NH1 ARG A 37 10.000 -4.683 -28.902 1.00 71.50 N ATOM 391 NH2 ARG A 37 11.741 -4.014 -27.565 1.00 51.00 N ATOM 0 H ARG A 37 8.714 -5.615 -34.936 1.00 23.51 H new ATOM 0 HA ARG A 37 8.603 -4.080 -32.412 1.00 24.52 H new ATOM 0 HB2 ARG A 37 10.183 -6.090 -32.738 1.00 54.40 H new ATOM 0 HB3 ARG A 37 11.046 -5.102 -33.900 1.00 54.40 H new ATOM 0 HG2 ARG A 37 12.035 -3.840 -32.293 1.00 3.43 H new ATOM 0 HG3 ARG A 37 10.577 -3.735 -31.327 1.00 3.43 H new ATOM 0 HD2 ARG A 37 11.017 -6.246 -30.760 1.00 15.42 H new ATOM 0 HD3 ARG A 37 12.629 -5.963 -31.387 1.00 15.42 H new ATOM 0 HE ARG A 37 13.161 -4.771 -29.463 1.00 74.32 H new ATOM 0 HH11 ARG A 37 9.659 -5.081 -29.777 1.00 71.50 H new ATOM 0 HH12 ARG A 37 9.339 -4.401 -28.179 1.00 71.50 H new ATOM 0 HH21 ARG A 37 12.742 -3.897 -27.410 1.00 51.00 H new ATOM 0 HH22 ARG A 37 11.077 -3.733 -26.844 1.00 51.00 H new ATOM 405 N GLU A 38 9.949 -2.038 -33.321 1.00 11.22 N ATOM 406 CA GLU A 38 10.295 -0.743 -33.894 1.00 72.42 C ATOM 407 C GLU A 38 11.758 -0.712 -34.327 1.00 51.14 C ATOM 408 O GLU A 38 12.334 0.356 -34.532 1.00 12.24 O ATOM 409 CB GLU A 38 10.027 0.375 -32.884 1.00 2.35 C ATOM 410 CG GLU A 38 11.052 0.441 -31.763 1.00 42.51 C ATOM 411 CD GLU A 38 10.620 1.355 -30.632 1.00 73.45 C ATOM 412 OE1 GLU A 38 9.469 1.219 -30.166 1.00 1.51 O ATOM 413 OE2 GLU A 38 11.434 2.205 -30.213 1.00 11.11 O ATOM 0 H GLU A 38 10.128 -2.118 -32.320 1.00 11.22 H new ATOM 0 HA GLU A 38 9.671 -0.586 -34.773 1.00 72.42 H new ATOM 0 HB2 GLU A 38 10.012 1.331 -33.408 1.00 2.35 H new ATOM 0 HB3 GLU A 38 9.037 0.233 -32.452 1.00 2.35 H new ATOM 0 HG2 GLU A 38 11.221 -0.562 -31.371 1.00 42.51 H new ATOM 0 HG3 GLU A 38 12.003 0.791 -32.165 1.00 42.51 H new ATOM 420 N GLY A 39 12.354 -1.892 -34.464 1.00 41.14 N ATOM 421 CA GLY A 39 13.744 -1.979 -34.871 1.00 53.24 C ATOM 422 C GLY A 39 13.993 -3.114 -35.845 1.00 45.11 C ATOM 423 O GLY A 39 15.141 -3.425 -36.166 1.00 31.14 O ATOM 0 H GLY A 39 11.899 -2.790 -34.300 1.00 41.14 H new ATOM 0 HA2 GLY A 39 14.044 -1.037 -35.331 1.00 53.24 H new ATOM 0 HA3 GLY A 39 14.370 -2.117 -33.989 1.00 53.24 H new ATOM 427 N CYS A 40 12.917 -3.736 -36.316 1.00 64.25 N ATOM 428 CA CYS A 40 13.024 -4.844 -37.257 1.00 15.44 C ATOM 429 C CYS A 40 11.989 -4.715 -38.369 1.00 64.11 C ATOM 430 O CYS A 40 12.307 -4.300 -39.483 1.00 5.04 O ATOM 431 CB CYS A 40 12.846 -6.177 -36.530 1.00 52.50 C ATOM 432 SG CYS A 40 14.391 -7.070 -36.236 1.00 3.34 S ATOM 0 H CYS A 40 11.960 -3.491 -36.061 1.00 64.25 H new ATOM 0 HA CYS A 40 14.017 -4.813 -37.705 1.00 15.44 H new ATOM 0 HB2 CYS A 40 12.357 -5.994 -35.573 1.00 52.50 H new ATOM 0 HB3 CYS A 40 12.178 -6.811 -37.114 1.00 52.50 H new ATOM 0 HG CYS A 40 14.315 -8.255 -36.766 1.00 3.34 H new ATOM 438 N GLY A 41 10.747 -5.075 -38.059 1.00 63.34 N ATOM 439 CA GLY A 41 9.683 -4.994 -39.043 1.00 1.13 C ATOM 440 C GLY A 41 10.059 -5.649 -40.358 1.00 72.40 C ATOM 441 O GLY A 41 10.182 -4.976 -41.382 1.00 30.33 O ATOM 0 H GLY A 41 10.459 -5.421 -37.144 1.00 63.34 H new ATOM 0 HA2 GLY A 41 8.787 -5.472 -38.646 1.00 1.13 H new ATOM 0 HA3 GLY A 41 9.434 -3.948 -39.220 1.00 1.13 H new ATOM 445 N PHE A 42 10.243 -6.964 -40.330 1.00 73.22 N ATOM 446 CA PHE A 42 10.608 -7.711 -41.527 1.00 70.21 C ATOM 447 C PHE A 42 9.763 -8.974 -41.661 1.00 50.02 C ATOM 448 O PHE A 42 9.429 -9.618 -40.667 1.00 63.35 O ATOM 449 CB PHE A 42 12.093 -8.079 -41.492 1.00 1.45 C ATOM 450 CG PHE A 42 12.438 -9.076 -40.423 1.00 75.22 C ATOM 451 CD1 PHE A 42 12.307 -8.748 -39.083 1.00 43.14 C ATOM 452 CD2 PHE A 42 12.893 -10.340 -40.757 1.00 3.45 C ATOM 453 CE1 PHE A 42 12.623 -9.663 -38.096 1.00 70.54 C ATOM 454 CE2 PHE A 42 13.210 -11.260 -39.775 1.00 1.23 C ATOM 455 CZ PHE A 42 13.076 -10.921 -38.443 1.00 63.12 C ATOM 0 H PHE A 42 10.145 -7.535 -39.490 1.00 73.22 H new ATOM 0 HA PHE A 42 10.418 -7.075 -42.392 1.00 70.21 H new ATOM 0 HB2 PHE A 42 12.382 -8.484 -42.462 1.00 1.45 H new ATOM 0 HB3 PHE A 42 12.680 -7.174 -41.337 1.00 1.45 H new ATOM 0 HD1 PHE A 42 11.954 -7.766 -38.806 1.00 43.14 H new ATOM 0 HD2 PHE A 42 13.002 -10.611 -41.797 1.00 3.45 H new ATOM 0 HE1 PHE A 42 12.516 -9.395 -37.055 1.00 70.54 H new ATOM 0 HE2 PHE A 42 13.562 -12.243 -40.049 1.00 1.23 H new ATOM 0 HZ PHE A 42 13.325 -11.638 -37.674 1.00 63.12 H new ATOM 465 N ASP A 43 9.421 -9.322 -42.897 1.00 10.15 N ATOM 466 CA ASP A 43 8.615 -10.508 -43.162 1.00 22.42 C ATOM 467 C ASP A 43 9.500 -11.738 -43.337 1.00 12.33 C ATOM 468 O ASP A 43 10.588 -11.657 -43.910 1.00 53.25 O ATOM 469 CB ASP A 43 7.757 -10.299 -44.410 1.00 53.24 C ATOM 470 CG ASP A 43 7.516 -11.590 -45.170 1.00 30.14 C ATOM 471 OD1 ASP A 43 6.921 -12.518 -44.585 1.00 33.01 O ATOM 472 OD2 ASP A 43 7.923 -11.670 -46.348 1.00 54.03 O ATOM 0 H ASP A 43 9.689 -8.800 -43.731 1.00 10.15 H new ATOM 0 HA ASP A 43 7.961 -10.672 -42.305 1.00 22.42 H new ATOM 0 HB2 ASP A 43 6.799 -9.867 -44.121 1.00 53.24 H new ATOM 0 HB3 ASP A 43 8.246 -9.580 -45.067 1.00 53.24 H new ATOM 477 N TYR A 44 9.028 -12.876 -42.841 1.00 2.32 N ATOM 478 CA TYR A 44 9.777 -14.122 -42.939 1.00 44.10 C ATOM 479 C TYR A 44 8.899 -15.317 -42.579 1.00 75.24 C ATOM 480 O TYR A 44 7.955 -15.194 -41.798 1.00 34.10 O ATOM 481 CB TYR A 44 11.001 -14.080 -42.021 1.00 33.51 C ATOM 482 CG TYR A 44 10.660 -13.840 -40.568 1.00 64.15 C ATOM 483 CD1 TYR A 44 10.318 -12.572 -40.115 1.00 1.20 C ATOM 484 CD2 TYR A 44 10.680 -14.882 -39.649 1.00 33.54 C ATOM 485 CE1 TYR A 44 10.007 -12.348 -38.788 1.00 42.45 C ATOM 486 CE2 TYR A 44 10.368 -14.666 -38.320 1.00 41.44 C ATOM 487 CZ TYR A 44 10.032 -13.398 -37.895 1.00 43.31 C ATOM 488 OH TYR A 44 9.723 -13.179 -36.572 1.00 24.35 O ATOM 0 H TYR A 44 8.129 -12.961 -42.367 1.00 2.32 H new ATOM 0 HA TYR A 44 10.108 -14.236 -43.971 1.00 44.10 H new ATOM 0 HB2 TYR A 44 11.542 -15.022 -42.108 1.00 33.51 H new ATOM 0 HB3 TYR A 44 11.674 -13.293 -42.362 1.00 33.51 H new ATOM 0 HD1 TYR A 44 10.295 -11.747 -40.812 1.00 1.20 H new ATOM 0 HD2 TYR A 44 10.943 -15.876 -39.978 1.00 33.54 H new ATOM 0 HE1 TYR A 44 9.746 -11.356 -38.452 1.00 42.45 H new ATOM 0 HE2 TYR A 44 10.387 -15.486 -37.618 1.00 41.44 H new ATOM 0 HH TYR A 44 9.787 -14.022 -36.077 1.00 24.35 H new ATOM 498 N CYS A 45 9.217 -16.472 -43.154 1.00 24.21 N ATOM 499 CA CYS A 45 8.458 -17.690 -42.895 1.00 33.24 C ATOM 500 C CYS A 45 8.673 -18.170 -41.463 1.00 42.22 C ATOM 501 O CYS A 45 9.807 -18.381 -41.030 1.00 42.24 O ATOM 502 CB CYS A 45 8.862 -18.787 -43.880 1.00 65.31 C ATOM 503 SG CYS A 45 7.465 -19.654 -44.633 1.00 72.22 S ATOM 0 H CYS A 45 9.995 -16.590 -43.803 1.00 24.21 H new ATOM 0 HA CYS A 45 7.400 -17.465 -43.028 1.00 33.24 H new ATOM 0 HB2 CYS A 45 9.470 -18.346 -44.670 1.00 65.31 H new ATOM 0 HB3 CYS A 45 9.490 -19.512 -43.362 1.00 65.31 H new ATOM 0 HG CYS A 45 6.771 -18.819 -45.349 1.00 72.22 H new ATOM 509 N THR A 46 7.577 -18.342 -40.730 1.00 45.13 N ATOM 510 CA THR A 46 7.645 -18.794 -39.347 1.00 53.23 C ATOM 511 C THR A 46 7.992 -20.276 -39.270 1.00 75.43 C ATOM 512 O THR A 46 8.236 -20.813 -38.189 1.00 12.30 O ATOM 513 CB THR A 46 6.314 -18.552 -38.611 1.00 33.02 C ATOM 514 OG1 THR A 46 6.477 -18.802 -37.209 1.00 50.32 O ATOM 515 CG2 THR A 46 5.217 -19.446 -39.166 1.00 60.34 C ATOM 0 H THR A 46 6.631 -18.175 -41.072 1.00 45.13 H new ATOM 0 HA THR A 46 8.430 -18.214 -38.863 1.00 53.23 H new ATOM 0 HB THR A 46 6.024 -17.512 -38.764 1.00 33.02 H new ATOM 0 HG1 THR A 46 7.093 -19.553 -37.080 1.00 50.32 H new ATOM 0 HG21 THR A 46 4.287 -19.256 -38.630 1.00 60.34 H new ATOM 0 HG22 THR A 46 5.075 -19.233 -40.225 1.00 60.34 H new ATOM 0 HG23 THR A 46 5.501 -20.491 -39.041 1.00 60.34 H new ATOM 523 N LYS A 47 8.015 -20.934 -40.424 1.00 73.01 N ATOM 524 CA LYS A 47 8.334 -22.355 -40.489 1.00 3.20 C ATOM 525 C LYS A 47 9.816 -22.593 -40.215 1.00 40.13 C ATOM 526 O LYS A 47 10.180 -23.232 -39.228 1.00 32.23 O ATOM 527 CB LYS A 47 7.962 -22.921 -41.862 1.00 12.33 C ATOM 528 CG LYS A 47 6.489 -22.766 -42.203 1.00 54.30 C ATOM 529 CD LYS A 47 5.688 -23.987 -41.782 1.00 42.31 C ATOM 530 CE LYS A 47 5.510 -24.043 -40.272 1.00 5.03 C ATOM 531 NZ LYS A 47 4.309 -24.833 -39.884 1.00 41.35 N ATOM 0 H LYS A 47 7.816 -20.505 -41.328 1.00 73.01 H new ATOM 0 HA LYS A 47 7.753 -22.867 -39.722 1.00 3.20 H new ATOM 0 HB2 LYS A 47 8.558 -22.421 -42.626 1.00 12.33 H new ATOM 0 HB3 LYS A 47 8.225 -23.978 -41.894 1.00 12.33 H new ATOM 0 HG2 LYS A 47 6.091 -21.880 -41.708 1.00 54.30 H new ATOM 0 HG3 LYS A 47 6.377 -22.609 -43.276 1.00 54.30 H new ATOM 0 HD2 LYS A 47 4.711 -23.966 -42.264 1.00 42.31 H new ATOM 0 HD3 LYS A 47 6.193 -24.890 -42.124 1.00 42.31 H new ATOM 0 HE2 LYS A 47 6.397 -24.484 -39.818 1.00 5.03 H new ATOM 0 HE3 LYS A 47 5.421 -23.030 -39.879 1.00 5.03 H new ATOM 0 HZ1 LYS A 47 4.489 -25.318 -38.982 1.00 41.35 H new ATOM 0 HZ2 LYS A 47 3.494 -24.196 -39.778 1.00 41.35 H new ATOM 0 HZ3 LYS A 47 4.104 -25.538 -40.621 1.00 41.35 H new ATOM 545 N CYS A 48 10.666 -22.073 -41.094 1.00 22.31 N ATOM 546 CA CYS A 48 12.109 -22.227 -40.946 1.00 44.21 C ATOM 547 C CYS A 48 12.741 -20.947 -40.408 1.00 62.21 C ATOM 548 O CYS A 48 13.955 -20.875 -40.216 1.00 41.41 O ATOM 549 CB CYS A 48 12.743 -22.598 -42.288 1.00 21.14 C ATOM 550 SG CYS A 48 12.419 -21.410 -43.611 1.00 44.03 S ATOM 0 H CYS A 48 10.381 -21.541 -41.916 1.00 22.31 H new ATOM 0 HA CYS A 48 12.292 -23.029 -40.231 1.00 44.21 H new ATOM 0 HB2 CYS A 48 13.821 -22.692 -42.155 1.00 21.14 H new ATOM 0 HB3 CYS A 48 12.373 -23.576 -42.594 1.00 21.14 H new ATOM 0 HG CYS A 48 13.148 -21.704 -44.647 1.00 44.03 H new ATOM 556 N LEU A 49 11.909 -19.939 -40.168 1.00 50.22 N ATOM 557 CA LEU A 49 12.386 -18.660 -39.653 1.00 13.21 C ATOM 558 C LEU A 49 13.434 -18.055 -40.584 1.00 25.14 C ATOM 559 O LEU A 49 14.492 -17.611 -40.138 1.00 12.53 O ATOM 560 CB LEU A 49 12.974 -18.839 -38.253 1.00 40.10 C ATOM 561 CG LEU A 49 11.996 -19.284 -37.166 1.00 52.43 C ATOM 562 CD1 LEU A 49 12.677 -19.296 -35.807 1.00 14.02 C ATOM 563 CD2 LEU A 49 10.774 -18.378 -37.145 1.00 44.23 C ATOM 0 H LEU A 49 10.902 -19.983 -40.322 1.00 50.22 H new ATOM 0 HA LEU A 49 11.537 -17.978 -39.599 1.00 13.21 H new ATOM 0 HB2 LEU A 49 13.780 -19.571 -38.310 1.00 40.10 H new ATOM 0 HB3 LEU A 49 13.422 -17.894 -37.946 1.00 40.10 H new ATOM 0 HG LEU A 49 11.667 -20.298 -37.393 1.00 52.43 H new ATOM 0 HD11 LEU A 49 11.965 -19.615 -35.046 1.00 14.02 H new ATOM 0 HD12 LEU A 49 13.520 -19.987 -35.828 1.00 14.02 H new ATOM 0 HD13 LEU A 49 13.035 -18.294 -35.571 1.00 14.02 H new ATOM 0 HD21 LEU A 49 10.089 -18.710 -36.365 1.00 44.23 H new ATOM 0 HD22 LEU A 49 11.085 -17.353 -36.943 1.00 44.23 H new ATOM 0 HD23 LEU A 49 10.272 -18.421 -38.112 1.00 44.23 H new ATOM 575 N CYS A 50 13.130 -18.040 -41.877 1.00 33.02 N ATOM 576 CA CYS A 50 14.044 -17.487 -42.871 1.00 23.04 C ATOM 577 C CYS A 50 13.289 -16.658 -43.903 1.00 52.34 C ATOM 578 O CYS A 50 12.079 -16.462 -43.791 1.00 11.33 O ATOM 579 CB CYS A 50 14.814 -18.611 -43.566 1.00 4.21 C ATOM 580 SG CYS A 50 15.751 -19.671 -42.439 1.00 43.42 S ATOM 0 H CYS A 50 12.258 -18.404 -42.262 1.00 33.02 H new ATOM 0 HA CYS A 50 14.751 -16.836 -42.356 1.00 23.04 H new ATOM 0 HB2 CYS A 50 14.110 -19.227 -44.126 1.00 4.21 H new ATOM 0 HB3 CYS A 50 15.500 -18.173 -44.290 1.00 4.21 H new ATOM 0 HG CYS A 50 14.959 -20.130 -41.516 1.00 43.42 H new ATOM 586 N ASN A 51 14.011 -16.170 -44.906 1.00 4.31 N ATOM 587 CA ASN A 51 13.409 -15.359 -45.959 1.00 50.42 C ATOM 588 C ASN A 51 12.189 -16.057 -46.553 1.00 63.31 C ATOM 589 O ASN A 51 12.313 -17.089 -47.214 1.00 45.33 O ATOM 590 CB ASN A 51 14.432 -15.071 -47.058 1.00 31.11 C ATOM 591 CG ASN A 51 15.598 -14.238 -46.559 1.00 63.22 C ATOM 592 OD1 ASN A 51 15.592 -13.013 -46.673 1.00 61.02 O ATOM 593 ND2 ASN A 51 16.605 -14.903 -46.004 1.00 73.32 N ATOM 0 H ASN A 51 15.014 -16.322 -45.012 1.00 4.31 H new ATOM 0 HA ASN A 51 13.086 -14.416 -45.517 1.00 50.42 H new ATOM 0 HB2 ASN A 51 14.807 -16.013 -47.458 1.00 31.11 H new ATOM 0 HB3 ASN A 51 13.941 -14.549 -47.880 1.00 31.11 H new ATOM 0 HD21 ASN A 51 17.417 -14.397 -45.651 1.00 73.32 H new ATOM 0 HD22 ASN A 51 16.566 -15.920 -45.931 1.00 73.32 H new ATOM 600 N TYR A 52 11.013 -15.487 -46.315 1.00 10.21 N ATOM 601 CA TYR A 52 9.771 -16.055 -46.825 1.00 3.30 C ATOM 602 C TYR A 52 9.866 -16.313 -48.326 1.00 11.34 C ATOM 603 O TYR A 52 10.581 -15.613 -49.044 1.00 43.52 O ATOM 604 CB TYR A 52 8.598 -15.118 -46.530 1.00 62.00 C ATOM 605 CG TYR A 52 7.257 -15.677 -46.947 1.00 32.20 C ATOM 606 CD1 TYR A 52 6.594 -16.607 -46.155 1.00 40.52 C ATOM 607 CD2 TYR A 52 6.652 -15.275 -48.131 1.00 45.43 C ATOM 608 CE1 TYR A 52 5.368 -17.121 -46.532 1.00 40.11 C ATOM 609 CE2 TYR A 52 5.426 -15.783 -48.515 1.00 43.41 C ATOM 610 CZ TYR A 52 4.789 -16.706 -47.713 1.00 10.14 C ATOM 611 OH TYR A 52 3.568 -17.214 -48.090 1.00 44.14 O ATOM 0 H TYR A 52 10.894 -14.632 -45.772 1.00 10.21 H new ATOM 0 HA TYR A 52 9.602 -17.007 -46.321 1.00 3.30 H new ATOM 0 HB2 TYR A 52 8.576 -14.902 -45.462 1.00 62.00 H new ATOM 0 HB3 TYR A 52 8.763 -14.171 -47.043 1.00 62.00 H new ATOM 0 HD1 TYR A 52 7.045 -16.933 -45.229 1.00 40.52 H new ATOM 0 HD2 TYR A 52 7.149 -14.553 -48.762 1.00 45.43 H new ATOM 0 HE1 TYR A 52 4.866 -17.843 -45.906 1.00 40.11 H new ATOM 0 HE2 TYR A 52 4.969 -15.459 -49.438 1.00 43.41 H new ATOM 0 HH TYR A 52 3.567 -17.380 -49.056 1.00 44.14 H new ATOM 621 N HIS A 53 9.138 -17.323 -48.793 1.00 4.35 N ATOM 622 CA HIS A 53 9.139 -17.674 -50.208 1.00 64.30 C ATOM 623 C HIS A 53 8.676 -16.496 -51.061 1.00 15.24 C ATOM 624 O HIS A 53 7.515 -16.091 -51.000 1.00 43.01 O ATOM 625 CB HIS A 53 8.236 -18.884 -50.456 1.00 71.52 C ATOM 626 CG HIS A 53 8.607 -20.084 -49.641 1.00 51.52 C ATOM 627 ND1 HIS A 53 9.309 -21.154 -50.155 1.00 23.32 N ATOM 628 CD2 HIS A 53 8.371 -20.380 -48.341 1.00 32.41 C ATOM 629 CE1 HIS A 53 9.487 -22.057 -49.207 1.00 25.11 C ATOM 630 NE2 HIS A 53 8.928 -21.611 -48.096 1.00 3.24 N ATOM 0 H HIS A 53 8.541 -17.912 -48.212 1.00 4.35 H new ATOM 0 HA HIS A 53 10.160 -17.927 -50.493 1.00 64.30 H new ATOM 0 HB2 HIS A 53 7.205 -18.609 -50.234 1.00 71.52 H new ATOM 0 HB3 HIS A 53 8.276 -19.146 -51.513 1.00 71.52 H new ATOM 0 HD2 HIS A 53 7.843 -19.763 -47.629 1.00 32.41 H new ATOM 0 HE1 HIS A 53 10.002 -22.999 -49.321 1.00 25.11 H new ATOM 0 HE2 HIS A 53 8.913 -22.101 -47.202 1.00 3.24 H new ATOM 638 N THR A 54 9.592 -15.950 -51.854 1.00 13.33 N ATOM 639 CA THR A 54 9.280 -14.817 -52.715 1.00 44.32 C ATOM 640 C THR A 54 9.943 -14.965 -54.080 1.00 72.52 C ATOM 641 O THR A 54 9.293 -14.831 -55.118 1.00 50.04 O ATOM 642 CB THR A 54 9.727 -13.487 -52.081 1.00 14.14 C ATOM 643 OG1 THR A 54 11.029 -13.633 -51.503 1.00 5.42 O ATOM 644 CG2 THR A 54 8.740 -13.037 -51.014 1.00 10.02 C ATOM 0 H THR A 54 10.557 -16.275 -51.918 1.00 13.33 H new ATOM 0 HA THR A 54 8.197 -14.804 -52.839 1.00 44.32 H new ATOM 0 HB THR A 54 9.761 -12.730 -52.864 1.00 14.14 H new ATOM 0 HG1 THR A 54 10.968 -14.181 -50.693 1.00 5.42 H new ATOM 0 HG21 THR A 54 9.077 -12.095 -50.581 1.00 10.02 H new ATOM 0 HG22 THR A 54 7.757 -12.898 -51.463 1.00 10.02 H new ATOM 0 HG23 THR A 54 8.678 -13.795 -50.233 1.00 10.02 H new ATOM 652 N THR A 55 11.243 -15.243 -54.073 1.00 70.34 N ATOM 653 CA THR A 55 11.995 -15.410 -55.311 1.00 74.04 C ATOM 654 C THR A 55 12.352 -16.873 -55.545 1.00 72.22 C ATOM 655 O THR A 55 13.429 -17.187 -56.050 1.00 51.52 O ATOM 656 CB THR A 55 13.289 -14.573 -55.298 1.00 42.12 C ATOM 657 OG1 THR A 55 13.956 -14.683 -56.560 1.00 45.20 O ATOM 658 CG2 THR A 55 14.220 -15.033 -54.185 1.00 33.30 C ATOM 0 H THR A 55 11.797 -15.357 -53.224 1.00 70.34 H new ATOM 0 HA THR A 55 11.353 -15.062 -56.120 1.00 74.04 H new ATOM 0 HB THR A 55 13.020 -13.532 -55.119 1.00 42.12 H new ATOM 0 HG1 THR A 55 14.103 -15.629 -56.771 1.00 45.20 H new ATOM 0 HG21 THR A 55 15.126 -14.428 -54.196 1.00 33.30 H new ATOM 0 HG22 THR A 55 13.720 -14.921 -53.223 1.00 33.30 H new ATOM 0 HG23 THR A 55 14.481 -16.080 -54.338 1.00 33.30 H new ATOM 666 N LYS A 56 11.440 -17.766 -55.177 1.00 0.34 N ATOM 667 CA LYS A 56 11.656 -19.197 -55.349 1.00 21.35 C ATOM 668 C LYS A 56 12.801 -19.684 -54.467 1.00 34.14 C ATOM 669 O LYS A 56 13.289 -20.803 -54.629 1.00 30.41 O ATOM 670 CB LYS A 56 11.956 -19.516 -56.815 1.00 23.00 C ATOM 671 CG LYS A 56 10.990 -18.864 -57.790 1.00 4.20 C ATOM 672 CD LYS A 56 11.708 -17.913 -58.734 1.00 4.51 C ATOM 673 CE LYS A 56 10.816 -16.747 -59.135 1.00 33.14 C ATOM 674 NZ LYS A 56 9.974 -17.077 -60.318 1.00 51.13 N ATOM 0 H LYS A 56 10.543 -17.523 -54.757 1.00 0.34 H new ATOM 0 HA LYS A 56 10.745 -19.715 -55.050 1.00 21.35 H new ATOM 0 HB2 LYS A 56 12.970 -19.191 -57.049 1.00 23.00 H new ATOM 0 HB3 LYS A 56 11.927 -20.596 -56.956 1.00 23.00 H new ATOM 0 HG2 LYS A 56 10.479 -19.634 -58.367 1.00 4.20 H new ATOM 0 HG3 LYS A 56 10.225 -18.320 -57.237 1.00 4.20 H new ATOM 0 HD2 LYS A 56 12.610 -17.534 -58.254 1.00 4.51 H new ATOM 0 HD3 LYS A 56 12.025 -18.454 -59.626 1.00 4.51 H new ATOM 0 HE2 LYS A 56 10.175 -16.475 -58.297 1.00 33.14 H new ATOM 0 HE3 LYS A 56 11.433 -15.877 -59.359 1.00 33.14 H new ATOM 0 HZ1 LYS A 56 9.380 -16.258 -60.561 1.00 51.13 H new ATOM 0 HZ2 LYS A 56 10.586 -17.312 -61.125 1.00 51.13 H new ATOM 0 HZ3 LYS A 56 9.366 -17.891 -60.095 1.00 51.13 H new ATOM 688 N ASP A 57 13.223 -18.839 -53.533 1.00 34.30 N ATOM 689 CA ASP A 57 14.308 -19.185 -52.623 1.00 4.32 C ATOM 690 C ASP A 57 13.970 -18.776 -51.193 1.00 71.11 C ATOM 691 O ASP A 57 13.857 -17.589 -50.886 1.00 21.13 O ATOM 692 CB ASP A 57 15.608 -18.509 -53.066 1.00 1.12 C ATOM 693 CG ASP A 57 16.689 -18.582 -52.005 1.00 14.23 C ATOM 694 OD1 ASP A 57 16.738 -17.677 -51.145 1.00 44.13 O ATOM 695 OD2 ASP A 57 17.484 -19.544 -52.034 1.00 70.23 O ATOM 0 H ASP A 57 12.830 -17.909 -53.386 1.00 34.30 H new ATOM 0 HA ASP A 57 14.441 -20.266 -52.650 1.00 4.32 H new ATOM 0 HB2 ASP A 57 15.967 -18.982 -53.980 1.00 1.12 H new ATOM 0 HB3 ASP A 57 15.408 -17.465 -53.305 1.00 1.12 H new ATOM 700 N CYS A 58 13.809 -19.767 -50.323 1.00 21.21 N ATOM 701 CA CYS A 58 13.481 -19.512 -48.925 1.00 3.22 C ATOM 702 C CYS A 58 14.742 -19.481 -48.068 1.00 54.11 C ATOM 703 O CYS A 58 14.677 -19.596 -46.844 1.00 75.20 O ATOM 704 CB CYS A 58 12.520 -20.580 -48.401 1.00 64.10 C ATOM 705 SG CYS A 58 11.622 -20.097 -46.909 1.00 23.34 S ATOM 0 H CYS A 58 13.900 -20.755 -50.561 1.00 21.21 H new ATOM 0 HA CYS A 58 12.997 -18.537 -48.863 1.00 3.22 H new ATOM 0 HB2 CYS A 58 11.800 -20.821 -49.183 1.00 64.10 H new ATOM 0 HB3 CYS A 58 13.083 -21.490 -48.195 1.00 64.10 H new ATOM 0 HG CYS A 58 12.105 -20.737 -45.886 1.00 23.34 H new TER 711 CYS A 58 HETATM 712 ZN ZN A 101 13.382 -8.303 -33.423 1.00 51.24 ZN HETATM 713 ZN ZN A 102 9.653 -21.979 -45.172 1.00 51.10 ZN