USER MOD reduce.3.24.130724 H: found=0, std=0, add=351, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 351 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 12 SER OG : rot -117:sc= 2.17 USER MOD Set 1.2: A 14 TYR OH : rot -57:sc= 1.4 USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc=-0.00128 USER MOD Single : A 15 GLN : amide:sc= -2.59 K(o=-2.6,f=-11!) USER MOD Single : A 18 ASN : amide:sc= -0.0151 X(o=-0.015,f=0) USER MOD Single : A 19 TYR OH : rot 122:sc= -4.54! USER MOD Single : A 21 ASN : amide:sc= -0.564 X(o=-0.56,f=-0.083) USER MOD Single : B 1 PHE N :NH3+ -172:sc= 0.801 (180deg=0.551) USER MOD Single : B 3 ASN : amide:sc= -0.0196 X(o=-0.02,f=-0.41) USER MOD Single : B 4 GLN :FLIP amide:sc= -1.17 F(o=-2.6,f=-1.2) USER MOD Single : B 5 HIS : no HD1:sc= -0.056 X(o=-0.056,f=-0.03) USER MOD Single : B 9 SER OG : rot -3:sc= 0.862 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 82:sc= -6.89! USER MOD Single : B 27 THR OG1 : rot 126:sc= 0.452! USER MOD Single : B 28 LYS NZ :NH3+ -156:sc= -0.0918 (180deg=-0.396) USER MOD ----------------------------------------------------------------- ATOM 29 N VAL A 3 -5.072 2.732 1.213 1.00 0.00 N ATOM 30 CA VAL A 3 -4.305 3.470 0.206 1.00 0.00 C ATOM 31 C VAL A 3 -4.538 4.976 0.352 1.00 0.00 C ATOM 32 O VAL A 3 -5.028 5.637 -0.564 1.00 0.00 O ATOM 33 CB VAL A 3 -4.688 3.021 -1.222 1.00 0.00 C ATOM 34 CG1 VAL A 3 -6.128 3.388 -1.549 1.00 0.00 C ATOM 35 CG2 VAL A 3 -3.738 3.626 -2.237 1.00 0.00 C ATOM 0 HA VAL A 3 -3.249 3.253 0.368 1.00 0.00 H new ATOM 0 HB VAL A 3 -4.604 1.935 -1.268 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -6.367 3.059 -2.560 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -6.798 2.900 -0.841 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -6.253 4.469 -1.480 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -4.020 3.301 -3.238 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -3.789 4.713 -2.181 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -2.720 3.299 -2.023 1.00 0.00 H new ATOM 45 N GLU A 4 -4.204 5.506 1.526 1.00 0.00 N ATOM 46 CA GLU A 4 -4.397 6.924 1.820 1.00 0.00 C ATOM 47 C GLU A 4 -3.430 7.819 1.031 1.00 0.00 C ATOM 48 O GLU A 4 -3.628 8.042 -0.163 1.00 0.00 O ATOM 49 CB GLU A 4 -4.260 7.157 3.327 1.00 0.00 C ATOM 50 CG GLU A 4 -5.161 6.263 4.159 1.00 0.00 C ATOM 51 CD GLU A 4 -4.901 6.393 5.647 1.00 0.00 C ATOM 52 OE1 GLU A 4 -4.921 7.533 6.156 1.00 0.00 O ATOM 53 OE2 GLU A 4 -4.676 5.353 6.302 1.00 0.00 O ATOM 0 H GLU A 4 -3.796 4.972 2.293 1.00 0.00 H new ATOM 0 HA GLU A 4 -5.402 7.202 1.502 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -3.224 6.990 3.620 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -4.490 8.199 3.548 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -6.202 6.511 3.953 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -5.015 5.226 3.858 1.00 0.00 H new ATOM 60 N GLN A 5 -2.397 8.341 1.705 1.00 0.00 N ATOM 61 CA GLN A 5 -1.413 9.226 1.074 1.00 0.00 C ATOM 62 C GLN A 5 -1.051 8.767 -0.338 1.00 0.00 C ATOM 63 O GLN A 5 -0.725 9.581 -1.200 1.00 0.00 O ATOM 64 CB GLN A 5 -0.148 9.306 1.933 1.00 0.00 C ATOM 65 CG GLN A 5 -0.425 9.478 3.418 1.00 0.00 C ATOM 66 CD GLN A 5 0.762 10.046 4.171 1.00 0.00 C ATOM 67 OE1 GLN A 5 0.664 11.097 4.806 1.00 0.00 O ATOM 68 NE2 GLN A 5 1.893 9.354 4.104 1.00 0.00 N ATOM 0 H GLN A 5 -2.222 8.163 2.694 1.00 0.00 H new ATOM 0 HA GLN A 5 -1.867 10.214 0.996 1.00 0.00 H new ATOM 0 HB2 GLN A 5 0.439 8.399 1.785 1.00 0.00 H new ATOM 0 HB3 GLN A 5 0.462 10.140 1.588 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -1.283 10.137 3.550 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -0.695 8.513 3.847 1.00 0.00 H new ATOM 0 HE21 GLN A 5 1.930 8.488 3.566 1.00 0.00 H new ATOM 0 HE22 GLN A 5 2.725 9.688 4.590 1.00 0.00 H new ATOM 77 N CYS A 6 -1.104 7.462 -0.563 1.00 0.00 N ATOM 78 CA CYS A 6 -0.775 6.890 -1.865 1.00 0.00 C ATOM 79 C CYS A 6 -1.680 7.427 -2.963 1.00 0.00 C ATOM 80 O CYS A 6 -1.258 8.224 -3.799 1.00 0.00 O ATOM 81 CB CYS A 6 -0.883 5.357 -1.805 1.00 0.00 C ATOM 82 SG CYS A 6 0.369 4.519 -0.766 1.00 0.00 S ATOM 0 H CYS A 6 -1.373 6.775 0.141 1.00 0.00 H new ATOM 0 HA CYS A 6 0.248 7.179 -2.105 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.873 5.094 -1.433 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -0.809 4.965 -2.819 1.00 0.00 H new ATOM 87 N CYS A 7 -2.909 6.946 -2.979 1.00 0.00 N ATOM 88 CA CYS A 7 -3.875 7.322 -3.998 1.00 0.00 C ATOM 89 C CYS A 7 -4.317 8.787 -3.899 1.00 0.00 C ATOM 90 O CYS A 7 -5.058 9.266 -4.758 1.00 0.00 O ATOM 91 CB CYS A 7 -5.080 6.395 -3.895 1.00 0.00 C ATOM 92 SG CYS A 7 -5.516 5.495 -5.420 1.00 0.00 S ATOM 0 H CYS A 7 -3.267 6.285 -2.289 1.00 0.00 H new ATOM 0 HA CYS A 7 -3.392 7.219 -4.970 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -4.889 5.667 -3.107 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -5.943 6.984 -3.583 1.00 0.00 H new ATOM 97 N THR A 8 -3.877 9.500 -2.863 1.00 0.00 N ATOM 98 CA THR A 8 -4.261 10.902 -2.700 1.00 0.00 C ATOM 99 C THR A 8 -3.086 11.845 -2.966 1.00 0.00 C ATOM 100 O THR A 8 -3.217 12.815 -3.713 1.00 0.00 O ATOM 101 CB THR A 8 -4.821 11.140 -1.297 1.00 0.00 C ATOM 102 OG1 THR A 8 -5.355 12.448 -1.185 1.00 0.00 O ATOM 103 CG2 THR A 8 -3.793 10.970 -0.203 1.00 0.00 C ATOM 0 H THR A 8 -3.263 9.137 -2.134 1.00 0.00 H new ATOM 0 HA THR A 8 -5.035 11.119 -3.436 1.00 0.00 H new ATOM 0 HB THR A 8 -5.595 10.384 -1.165 1.00 0.00 H new ATOM 0 HG1 THR A 8 -5.710 12.580 -0.281 1.00 0.00 H new ATOM 0 HG21 THR A 8 -4.258 11.153 0.765 1.00 0.00 H new ATOM 0 HG22 THR A 8 -3.398 9.954 -0.229 1.00 0.00 H new ATOM 0 HG23 THR A 8 -2.979 11.679 -0.355 1.00 0.00 H new ATOM 111 N SER A 9 -1.941 11.560 -2.351 1.00 0.00 N ATOM 112 CA SER A 9 -0.752 12.389 -2.524 1.00 0.00 C ATOM 113 C SER A 9 0.504 11.512 -2.587 1.00 0.00 C ATOM 114 O SER A 9 0.516 10.502 -3.289 1.00 0.00 O ATOM 115 CB SER A 9 -0.655 13.407 -1.383 1.00 0.00 C ATOM 116 OG SER A 9 -1.893 14.064 -1.179 1.00 0.00 O ATOM 0 H SER A 9 -1.812 10.762 -1.729 1.00 0.00 H new ATOM 0 HA SER A 9 -0.830 12.933 -3.465 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.352 12.902 -0.466 1.00 0.00 H new ATOM 0 HB3 SER A 9 0.117 14.142 -1.612 1.00 0.00 H new ATOM 0 HG SER A 9 -1.805 14.707 -0.445 1.00 0.00 H new ATOM 122 N ILE A 10 1.553 11.880 -1.849 1.00 0.00 N ATOM 123 CA ILE A 10 2.785 11.097 -1.840 1.00 0.00 C ATOM 124 C ILE A 10 2.624 9.884 -0.932 1.00 0.00 C ATOM 125 O ILE A 10 1.687 9.822 -0.138 1.00 0.00 O ATOM 126 CB ILE A 10 3.989 11.934 -1.361 1.00 0.00 C ATOM 127 CG1 ILE A 10 3.935 13.346 -1.949 1.00 0.00 C ATOM 128 CG2 ILE A 10 5.293 11.248 -1.739 1.00 0.00 C ATOM 129 CD1 ILE A 10 3.817 13.373 -3.458 1.00 0.00 C ATOM 0 H ILE A 10 1.573 12.709 -1.255 1.00 0.00 H new ATOM 0 HA ILE A 10 2.977 10.775 -2.864 1.00 0.00 H new ATOM 0 HB ILE A 10 3.941 12.016 -0.275 1.00 0.00 H new ATOM 0 HG12 ILE A 10 3.087 13.877 -1.518 1.00 0.00 H new ATOM 0 HG13 ILE A 10 4.834 13.887 -1.654 1.00 0.00 H new ATOM 0 HG21 ILE A 10 6.134 11.850 -1.395 1.00 0.00 H new ATOM 0 HG22 ILE A 10 5.335 10.264 -1.271 1.00 0.00 H new ATOM 0 HG23 ILE A 10 5.345 11.138 -2.822 1.00 0.00 H new ATOM 0 HD11 ILE A 10 3.784 14.407 -3.802 1.00 0.00 H new ATOM 0 HD12 ILE A 10 4.678 12.871 -3.899 1.00 0.00 H new ATOM 0 HD13 ILE A 10 2.904 12.861 -3.761 1.00 0.00 H new ATOM 141 N CYS A 11 3.518 8.909 -1.060 1.00 0.00 N ATOM 142 CA CYS A 11 3.420 7.703 -0.246 1.00 0.00 C ATOM 143 C CYS A 11 4.761 6.997 -0.085 1.00 0.00 C ATOM 144 O CYS A 11 5.812 7.524 -0.453 1.00 0.00 O ATOM 145 CB CYS A 11 2.416 6.743 -0.875 1.00 0.00 C ATOM 146 SG CYS A 11 1.251 5.999 0.307 1.00 0.00 S ATOM 0 H CYS A 11 4.306 8.928 -1.708 1.00 0.00 H new ATOM 0 HA CYS A 11 3.089 8.008 0.747 1.00 0.00 H new ATOM 0 HB2 CYS A 11 1.850 7.277 -1.638 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.961 5.946 -1.381 1.00 0.00 H new ATOM 151 N SER A 12 4.700 5.786 0.465 1.00 0.00 N ATOM 152 CA SER A 12 5.883 4.970 0.684 1.00 0.00 C ATOM 153 C SER A 12 5.643 3.546 0.194 1.00 0.00 C ATOM 154 O SER A 12 4.550 3.000 0.341 1.00 0.00 O ATOM 155 CB SER A 12 6.256 4.957 2.166 1.00 0.00 C ATOM 156 OG SER A 12 7.181 5.987 2.466 1.00 0.00 O ATOM 0 H SER A 12 3.831 5.348 0.769 1.00 0.00 H new ATOM 0 HA SER A 12 6.709 5.403 0.119 1.00 0.00 H new ATOM 0 HB2 SER A 12 5.358 5.082 2.772 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.685 3.990 2.428 1.00 0.00 H new ATOM 0 HG SER A 12 8.022 5.591 2.776 1.00 0.00 H new ATOM 162 N LEU A 13 6.664 2.954 -0.403 1.00 0.00 N ATOM 163 CA LEU A 13 6.559 1.602 -0.931 1.00 0.00 C ATOM 164 C LEU A 13 6.259 0.583 0.162 1.00 0.00 C ATOM 165 O LEU A 13 5.382 -0.264 0.001 1.00 0.00 O ATOM 166 CB LEU A 13 7.847 1.220 -1.645 1.00 0.00 C ATOM 167 CG LEU A 13 7.775 -0.050 -2.492 1.00 0.00 C ATOM 168 CD1 LEU A 13 7.911 -1.281 -1.611 1.00 0.00 C ATOM 169 CD2 LEU A 13 6.475 -0.092 -3.285 1.00 0.00 C ATOM 0 H LEU A 13 7.577 3.389 -0.535 1.00 0.00 H new ATOM 0 HA LEU A 13 5.727 1.591 -1.635 1.00 0.00 H new ATOM 0 HB2 LEU A 13 8.146 2.048 -2.287 1.00 0.00 H new ATOM 0 HB3 LEU A 13 8.632 1.095 -0.900 1.00 0.00 H new ATOM 0 HG LEU A 13 8.603 -0.043 -3.201 1.00 0.00 H new ATOM 0 HD11 LEU A 13 7.858 -2.178 -2.228 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.870 -1.253 -1.093 1.00 0.00 H new ATOM 0 HD13 LEU A 13 7.103 -1.296 -0.879 1.00 0.00 H new ATOM 0 HD21 LEU A 13 6.442 -1.003 -3.882 1.00 0.00 H new ATOM 0 HD22 LEU A 13 5.629 -0.078 -2.598 1.00 0.00 H new ATOM 0 HD23 LEU A 13 6.422 0.775 -3.944 1.00 0.00 H new ATOM 181 N TYR A 14 6.987 0.660 1.274 1.00 0.00 N ATOM 182 CA TYR A 14 6.774 -0.277 2.372 1.00 0.00 C ATOM 183 C TYR A 14 5.304 -0.294 2.768 1.00 0.00 C ATOM 184 O TYR A 14 4.794 -1.295 3.270 1.00 0.00 O ATOM 185 CB TYR A 14 7.650 0.065 3.584 1.00 0.00 C ATOM 186 CG TYR A 14 7.855 1.545 3.825 1.00 0.00 C ATOM 187 CD1 TYR A 14 6.968 2.270 4.611 1.00 0.00 C ATOM 188 CD2 TYR A 14 8.946 2.211 3.281 1.00 0.00 C ATOM 189 CE1 TYR A 14 7.160 3.618 4.846 1.00 0.00 C ATOM 190 CE2 TYR A 14 9.147 3.559 3.513 1.00 0.00 C ATOM 191 CZ TYR A 14 8.251 4.258 4.296 1.00 0.00 C ATOM 192 OH TYR A 14 8.450 5.599 4.531 1.00 0.00 O ATOM 0 H TYR A 14 7.719 1.351 1.437 1.00 0.00 H new ATOM 0 HA TYR A 14 7.063 -1.269 2.026 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.200 -0.374 4.474 1.00 0.00 H new ATOM 0 HB3 TYR A 14 8.625 -0.405 3.454 1.00 0.00 H new ATOM 0 HD1 TYR A 14 6.114 1.772 5.046 1.00 0.00 H new ATOM 0 HD2 TYR A 14 9.648 1.667 2.667 1.00 0.00 H new ATOM 0 HE1 TYR A 14 6.459 4.168 5.457 1.00 0.00 H new ATOM 0 HE2 TYR A 14 10.001 4.062 3.084 1.00 0.00 H new ATOM 0 HH TYR A 14 7.663 6.103 4.237 1.00 0.00 H new ATOM 202 N GLN A 15 4.626 0.819 2.516 1.00 0.00 N ATOM 203 CA GLN A 15 3.213 0.937 2.821 1.00 0.00 C ATOM 204 C GLN A 15 2.395 0.055 1.883 1.00 0.00 C ATOM 205 O GLN A 15 1.357 -0.482 2.271 1.00 0.00 O ATOM 206 CB GLN A 15 2.768 2.393 2.702 1.00 0.00 C ATOM 207 CG GLN A 15 3.524 3.339 3.621 1.00 0.00 C ATOM 208 CD GLN A 15 3.022 4.766 3.531 1.00 0.00 C ATOM 209 OE1 GLN A 15 3.122 5.408 2.485 1.00 0.00 O ATOM 210 NE2 GLN A 15 2.478 5.272 4.632 1.00 0.00 N ATOM 0 H GLN A 15 5.038 1.654 2.099 1.00 0.00 H new ATOM 0 HA GLN A 15 3.047 0.604 3.845 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.899 2.721 1.671 1.00 0.00 H new ATOM 0 HB3 GLN A 15 1.703 2.458 2.925 1.00 0.00 H new ATOM 0 HG2 GLN A 15 3.433 2.990 4.650 1.00 0.00 H new ATOM 0 HG3 GLN A 15 4.584 3.314 3.369 1.00 0.00 H new ATOM 0 HE21 GLN A 15 2.415 4.704 5.477 1.00 0.00 H new ATOM 0 HE22 GLN A 15 2.123 6.228 4.632 1.00 0.00 H new ATOM 219 N LEU A 16 2.870 -0.100 0.646 1.00 0.00 N ATOM 220 CA LEU A 16 2.168 -0.933 -0.333 1.00 0.00 C ATOM 221 C LEU A 16 2.201 -2.400 0.085 1.00 0.00 C ATOM 222 O LEU A 16 1.235 -3.135 -0.119 1.00 0.00 O ATOM 223 CB LEU A 16 2.793 -0.768 -1.721 1.00 0.00 C ATOM 224 CG LEU A 16 2.423 0.525 -2.458 1.00 0.00 C ATOM 225 CD1 LEU A 16 1.058 0.405 -3.110 1.00 0.00 C ATOM 226 CD2 LEU A 16 2.440 1.711 -1.513 1.00 0.00 C ATOM 0 H LEU A 16 3.726 0.334 0.301 1.00 0.00 H new ATOM 0 HA LEU A 16 1.129 -0.607 -0.374 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.877 -0.811 -1.620 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.496 -1.616 -2.338 1.00 0.00 H new ATOM 0 HG LEU A 16 3.169 0.687 -3.236 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.818 1.335 -3.626 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.068 -0.416 -3.827 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.306 0.210 -2.346 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.174 2.616 -2.060 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.720 1.547 -0.711 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.438 1.824 -1.088 1.00 0.00 H new ATOM 238 N GLU A 17 3.317 -2.817 0.670 1.00 0.00 N ATOM 239 CA GLU A 17 3.478 -4.197 1.120 1.00 0.00 C ATOM 240 C GLU A 17 2.441 -4.548 2.184 1.00 0.00 C ATOM 241 O GLU A 17 1.962 -5.680 2.249 1.00 0.00 O ATOM 242 CB GLU A 17 4.889 -4.409 1.677 1.00 0.00 C ATOM 243 CG GLU A 17 5.836 -5.091 0.701 1.00 0.00 C ATOM 244 CD GLU A 17 7.173 -5.435 1.330 1.00 0.00 C ATOM 245 OE1 GLU A 17 7.661 -4.640 2.159 1.00 0.00 O ATOM 246 OE2 GLU A 17 7.730 -6.500 0.991 1.00 0.00 O ATOM 0 H GLU A 17 4.125 -2.220 0.845 1.00 0.00 H new ATOM 0 HA GLU A 17 3.328 -4.854 0.263 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.307 -3.443 1.960 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.825 -5.007 2.586 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.370 -6.002 0.325 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.999 -4.439 -0.157 1.00 0.00 H new ATOM 253 N ASN A 18 2.103 -3.571 3.018 1.00 0.00 N ATOM 254 CA ASN A 18 1.126 -3.776 4.083 1.00 0.00 C ATOM 255 C ASN A 18 -0.212 -4.244 3.517 1.00 0.00 C ATOM 256 O ASN A 18 -0.847 -5.146 4.062 1.00 0.00 O ATOM 257 CB ASN A 18 0.936 -2.485 4.881 1.00 0.00 C ATOM 258 CG ASN A 18 1.505 -2.582 6.283 1.00 0.00 C ATOM 259 OD1 ASN A 18 2.445 -1.867 6.635 1.00 0.00 O ATOM 260 ND2 ASN A 18 0.940 -3.471 7.090 1.00 0.00 N ATOM 0 H ASN A 18 2.491 -2.628 2.978 1.00 0.00 H new ATOM 0 HA ASN A 18 1.506 -4.553 4.746 1.00 0.00 H new ATOM 0 HB2 ASN A 18 1.416 -1.661 4.353 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -0.127 -2.250 4.939 1.00 0.00 H new ATOM 0 HD21 ASN A 18 1.282 -3.583 8.044 1.00 0.00 H new ATOM 0 HD22 ASN A 18 0.164 -4.042 6.756 1.00 0.00 H new ATOM 267 N TYR A 19 -0.634 -3.617 2.426 1.00 0.00 N ATOM 268 CA TYR A 19 -1.900 -3.958 1.783 1.00 0.00 C ATOM 269 C TYR A 19 -1.935 -5.432 1.401 1.00 0.00 C ATOM 270 O TYR A 19 -2.968 -6.092 1.514 1.00 0.00 O ATOM 271 CB TYR A 19 -2.115 -3.098 0.533 1.00 0.00 C ATOM 272 CG TYR A 19 -2.104 -1.601 0.785 1.00 0.00 C ATOM 273 CD1 TYR A 19 -1.776 -1.074 2.030 1.00 0.00 C ATOM 274 CD2 TYR A 19 -2.419 -0.711 -0.236 1.00 0.00 C ATOM 275 CE1 TYR A 19 -1.757 0.287 2.247 1.00 0.00 C ATOM 276 CE2 TYR A 19 -2.407 0.655 -0.023 1.00 0.00 C ATOM 277 CZ TYR A 19 -2.073 1.146 1.222 1.00 0.00 C ATOM 278 OH TYR A 19 -2.037 2.501 1.441 1.00 0.00 O ATOM 0 H TYR A 19 -0.118 -2.867 1.966 1.00 0.00 H new ATOM 0 HA TYR A 19 -2.701 -3.761 2.496 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.338 -3.336 -0.194 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.069 -3.370 0.081 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -1.532 -1.744 2.841 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -2.678 -1.094 -1.212 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -1.495 0.677 3.219 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -2.657 1.333 -0.826 1.00 0.00 H new ATOM 0 HH TYR A 19 -1.412 2.918 0.811 1.00 0.00 H new ATOM 288 N CYS A 20 -0.797 -5.938 0.937 1.00 0.00 N ATOM 289 CA CYS A 20 -0.684 -7.334 0.526 1.00 0.00 C ATOM 290 C CYS A 20 -1.194 -8.282 1.607 1.00 0.00 C ATOM 291 O CYS A 20 -1.166 -7.959 2.795 1.00 0.00 O ATOM 292 CB CYS A 20 0.770 -7.672 0.192 1.00 0.00 C ATOM 293 SG CYS A 20 1.030 -9.401 -0.320 1.00 0.00 S ATOM 0 H CYS A 20 0.064 -5.400 0.836 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.303 -7.465 -0.361 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.112 -7.012 -0.606 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.390 -7.465 1.064 1.00 0.00 H new ATOM 298 N ASN A 21 -1.650 -9.458 1.182 1.00 0.00 N ATOM 299 CA ASN A 21 -2.163 -10.469 2.102 1.00 0.00 C ATOM 300 C ASN A 21 -2.667 -11.689 1.337 1.00 0.00 C ATOM 301 O ASN A 21 -2.287 -11.915 0.188 1.00 0.00 O ATOM 302 CB ASN A 21 -3.289 -9.892 2.964 1.00 0.00 C ATOM 303 CG ASN A 21 -3.844 -10.903 3.949 1.00 0.00 C ATOM 304 OD1 ASN A 21 -3.459 -10.925 5.118 1.00 0.00 O ATOM 305 ND2 ASN A 21 -4.756 -11.748 3.479 1.00 0.00 N ATOM 0 H ASN A 21 -1.674 -9.735 0.201 1.00 0.00 H new ATOM 0 HA ASN A 21 -1.345 -10.778 2.753 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -2.916 -9.025 3.510 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -4.093 -9.540 2.318 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -5.166 -12.450 4.095 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -5.046 -11.694 2.503 1.00 0.00 H new ATOM 313 N PHE B 1 11.726 4.691 -4.376 1.00 0.00 N ATOM 314 CA PHE B 1 12.392 4.766 -5.674 1.00 0.00 C ATOM 315 C PHE B 1 11.810 5.889 -6.530 1.00 0.00 C ATOM 316 O PHE B 1 12.201 6.066 -7.683 1.00 0.00 O ATOM 317 CB PHE B 1 12.290 3.444 -6.424 1.00 0.00 C ATOM 318 CG PHE B 1 11.093 2.662 -6.035 1.00 0.00 C ATOM 319 CD1 PHE B 1 9.837 3.208 -6.178 1.00 0.00 C ATOM 320 CD2 PHE B 1 11.225 1.398 -5.507 1.00 0.00 C ATOM 321 CE1 PHE B 1 8.722 2.505 -5.803 1.00 0.00 C ATOM 322 CE2 PHE B 1 10.119 0.682 -5.130 1.00 0.00 C ATOM 323 CZ PHE B 1 8.858 1.234 -5.275 1.00 0.00 C ATOM 0 H1 PHE B 1 12.228 4.014 -3.767 1.00 0.00 H new ATOM 0 H2 PHE B 1 11.732 5.630 -3.928 1.00 0.00 H new ATOM 0 H3 PHE B 1 10.744 4.376 -4.508 1.00 0.00 H new ATOM 0 HA PHE B 1 13.444 4.980 -5.483 1.00 0.00 H new ATOM 0 HB2 PHE B 1 12.260 3.639 -7.496 1.00 0.00 H new ATOM 0 HB3 PHE B 1 13.185 2.852 -6.233 1.00 0.00 H new ATOM 0 HD1 PHE B 1 9.729 4.201 -6.590 1.00 0.00 H new ATOM 0 HD2 PHE B 1 12.208 0.967 -5.389 1.00 0.00 H new ATOM 0 HE1 PHE B 1 7.741 2.942 -5.919 1.00 0.00 H new ATOM 0 HE2 PHE B 1 10.231 -0.311 -4.721 1.00 0.00 H new ATOM 0 HZ PHE B 1 7.984 0.674 -4.977 1.00 0.00 H new ATOM 333 N VAL B 2 10.870 6.641 -5.962 1.00 0.00 N ATOM 334 CA VAL B 2 10.233 7.737 -6.680 1.00 0.00 C ATOM 335 C VAL B 2 9.652 8.768 -5.716 1.00 0.00 C ATOM 336 O VAL B 2 9.760 9.973 -5.943 1.00 0.00 O ATOM 337 CB VAL B 2 9.108 7.225 -7.597 1.00 0.00 C ATOM 338 CG1 VAL B 2 9.682 6.407 -8.743 1.00 0.00 C ATOM 339 CG2 VAL B 2 8.102 6.407 -6.800 1.00 0.00 C ATOM 0 H VAL B 2 10.534 6.510 -5.008 1.00 0.00 H new ATOM 0 HA VAL B 2 11.007 8.207 -7.287 1.00 0.00 H new ATOM 0 HB VAL B 2 8.590 8.085 -8.021 1.00 0.00 H new ATOM 0 HG11 VAL B 2 8.871 6.054 -9.380 1.00 0.00 H new ATOM 0 HG12 VAL B 2 10.360 7.027 -9.329 1.00 0.00 H new ATOM 0 HG13 VAL B 2 10.227 5.552 -8.343 1.00 0.00 H new ATOM 0 HG21 VAL B 2 7.313 6.053 -7.464 1.00 0.00 H new ATOM 0 HG22 VAL B 2 8.605 5.553 -6.346 1.00 0.00 H new ATOM 0 HG23 VAL B 2 7.666 7.028 -6.018 1.00 0.00 H new ATOM 349 N ASN B 3 9.037 8.286 -4.641 1.00 0.00 N ATOM 350 CA ASN B 3 8.439 9.163 -3.645 1.00 0.00 C ATOM 351 C ASN B 3 7.421 10.098 -4.290 1.00 0.00 C ATOM 352 O ASN B 3 7.475 11.316 -4.111 1.00 0.00 O ATOM 353 CB ASN B 3 9.528 9.971 -2.944 1.00 0.00 C ATOM 354 CG ASN B 3 10.201 9.193 -1.830 1.00 0.00 C ATOM 355 OD1 ASN B 3 9.535 8.575 -0.998 1.00 0.00 O ATOM 356 ND2 ASN B 3 11.529 9.220 -1.807 1.00 0.00 N ATOM 0 H ASN B 3 8.940 7.291 -4.439 1.00 0.00 H new ATOM 0 HA ASN B 3 7.920 8.550 -2.909 1.00 0.00 H new ATOM 0 HB2 ASN B 3 10.277 10.275 -3.675 1.00 0.00 H new ATOM 0 HB3 ASN B 3 9.093 10.883 -2.535 1.00 0.00 H new ATOM 0 HD21 ASN B 3 12.037 8.716 -1.080 1.00 0.00 H new ATOM 0 HD22 ASN B 3 12.041 9.745 -2.516 1.00 0.00 H new ATOM 363 N GLN B 4 6.497 9.519 -5.049 1.00 0.00 N ATOM 364 CA GLN B 4 5.468 10.295 -5.731 1.00 0.00 C ATOM 365 C GLN B 4 4.074 9.751 -5.417 1.00 0.00 C ATOM 366 O GLN B 4 3.880 9.052 -4.422 1.00 0.00 O ATOM 367 CB GLN B 4 5.723 10.279 -7.242 1.00 0.00 C ATOM 368 CG GLN B 4 5.435 8.938 -7.897 1.00 0.00 C ATOM 369 CD GLN B 4 6.300 8.689 -9.118 1.00 0.00 C ATOM 370 OE1 GLN B 4 6.608 7.424 -9.377 1.00 0.00 O flip ATOM 371 NE2 GLN B 4 6.685 9.622 -9.821 1.00 0.00 N flip ATOM 0 H GLN B 4 6.440 8.513 -5.208 1.00 0.00 H new ATOM 0 HA GLN B 4 5.513 11.323 -5.373 1.00 0.00 H new ATOM 0 HB2 GLN B 4 5.106 11.044 -7.714 1.00 0.00 H new ATOM 0 HB3 GLN B 4 6.762 10.549 -7.429 1.00 0.00 H new ATOM 0 HG2 GLN B 4 5.598 8.141 -7.172 1.00 0.00 H new ATOM 0 HG3 GLN B 4 4.385 8.897 -8.185 1.00 0.00 H new ATOM 0 HE21 GLN B 4 6.425 10.580 -9.585 1.00 0.00 H new ATOM 0 HE22 GLN B 4 7.265 9.438 -10.640 1.00 0.00 H new ATOM 380 N HIS B 5 3.105 10.079 -6.271 1.00 0.00 N ATOM 381 CA HIS B 5 1.732 9.627 -6.085 1.00 0.00 C ATOM 382 C HIS B 5 1.619 8.120 -6.275 1.00 0.00 C ATOM 383 O HIS B 5 2.230 7.554 -7.181 1.00 0.00 O ATOM 384 CB HIS B 5 0.801 10.338 -7.067 1.00 0.00 C ATOM 385 CG HIS B 5 0.961 11.827 -7.072 1.00 0.00 C ATOM 386 ND1 HIS B 5 1.212 12.554 -8.215 1.00 0.00 N ATOM 387 CD2 HIS B 5 0.904 12.726 -6.061 1.00 0.00 C ATOM 388 CE1 HIS B 5 1.303 13.837 -7.908 1.00 0.00 C ATOM 389 NE2 HIS B 5 1.119 13.967 -6.608 1.00 0.00 N ATOM 0 H HIS B 5 3.249 10.657 -7.099 1.00 0.00 H new ATOM 0 HA HIS B 5 1.437 9.871 -5.065 1.00 0.00 H new ATOM 0 HB2 HIS B 5 0.987 9.957 -8.071 1.00 0.00 H new ATOM 0 HB3 HIS B 5 -0.232 10.092 -6.819 1.00 0.00 H new ATOM 0 HD2 HIS B 5 0.723 12.508 -5.019 1.00 0.00 H new ATOM 0 HE1 HIS B 5 1.495 14.641 -8.603 1.00 0.00 H new ATOM 0 HE2 HIS B 5 1.134 14.847 -6.093 1.00 0.00 H new ATOM 398 N LEU B 6 0.822 7.477 -5.425 1.00 0.00 N ATOM 399 CA LEU B 6 0.616 6.039 -5.508 1.00 0.00 C ATOM 400 C LEU B 6 -0.875 5.748 -5.583 1.00 0.00 C ATOM 401 O LEU B 6 -1.548 5.571 -4.576 1.00 0.00 O ATOM 402 CB LEU B 6 1.263 5.342 -4.309 1.00 0.00 C ATOM 403 CG LEU B 6 2.707 4.874 -4.530 1.00 0.00 C ATOM 404 CD1 LEU B 6 2.728 3.508 -5.190 1.00 0.00 C ATOM 405 CD2 LEU B 6 3.480 5.873 -5.379 1.00 0.00 C ATOM 0 H LEU B 6 0.309 7.933 -4.671 1.00 0.00 H new ATOM 0 HA LEU B 6 1.090 5.650 -6.409 1.00 0.00 H new ATOM 0 HB2 LEU B 6 1.245 6.024 -3.459 1.00 0.00 H new ATOM 0 HB3 LEU B 6 0.655 4.479 -4.039 1.00 0.00 H new ATOM 0 HG LEU B 6 3.189 4.804 -3.555 1.00 0.00 H new ATOM 0 HD11 LEU B 6 3.760 3.192 -5.339 1.00 0.00 H new ATOM 0 HD12 LEU B 6 2.216 2.788 -4.552 1.00 0.00 H new ATOM 0 HD13 LEU B 6 2.222 3.562 -6.154 1.00 0.00 H new ATOM 0 HD21 LEU B 6 4.501 5.517 -5.521 1.00 0.00 H new ATOM 0 HD22 LEU B 6 2.995 5.978 -6.349 1.00 0.00 H new ATOM 0 HD23 LEU B 6 3.499 6.840 -4.876 1.00 0.00 H new ATOM 417 N CYS B 7 -1.380 5.724 -6.798 1.00 0.00 N ATOM 418 CA CYS B 7 -2.787 5.499 -7.055 1.00 0.00 C ATOM 419 C CYS B 7 -2.987 4.677 -8.326 1.00 0.00 C ATOM 420 O CYS B 7 -2.127 4.660 -9.206 1.00 0.00 O ATOM 421 CB CYS B 7 -3.470 6.861 -7.189 1.00 0.00 C ATOM 422 SG CYS B 7 -5.267 6.852 -6.903 1.00 0.00 S ATOM 0 H CYS B 7 -0.822 5.861 -7.641 1.00 0.00 H new ATOM 0 HA CYS B 7 -3.225 4.936 -6.231 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -3.009 7.553 -6.484 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -3.278 7.250 -8.189 1.00 0.00 H new ATOM 438 N SER B 9 -3.156 2.070 -11.325 1.00 0.00 N ATOM 439 CA SER B 9 -2.085 1.227 -11.878 1.00 0.00 C ATOM 440 C SER B 9 -0.687 1.603 -11.362 1.00 0.00 C ATOM 441 O SER B 9 0.288 0.919 -11.663 1.00 0.00 O ATOM 442 CB SER B 9 -2.099 1.312 -13.406 1.00 0.00 C ATOM 443 OG SER B 9 -0.956 0.688 -13.963 1.00 0.00 O ATOM 0 HA SER B 9 -2.286 0.209 -11.544 1.00 0.00 H new ATOM 0 HB2 SER B 9 -3.001 0.836 -13.791 1.00 0.00 H new ATOM 0 HB3 SER B 9 -2.133 2.357 -13.715 1.00 0.00 H new ATOM 0 HG SER B 9 -0.367 0.381 -13.242 1.00 0.00 H new ATOM 449 N ASP B 10 -0.597 2.669 -10.577 1.00 0.00 N ATOM 450 CA ASP B 10 0.680 3.108 -10.008 1.00 0.00 C ATOM 451 C ASP B 10 0.866 2.462 -8.653 1.00 0.00 C ATOM 452 O ASP B 10 1.826 1.731 -8.409 1.00 0.00 O ATOM 453 CB ASP B 10 0.733 4.631 -9.865 1.00 0.00 C ATOM 454 CG ASP B 10 0.144 5.350 -11.064 1.00 0.00 C ATOM 455 OD1 ASP B 10 0.288 4.835 -12.194 1.00 0.00 O ATOM 456 OD2 ASP B 10 -0.459 6.426 -10.875 1.00 0.00 O ATOM 0 H ASP B 10 -1.394 3.250 -10.317 1.00 0.00 H new ATOM 0 HA ASP B 10 1.481 2.807 -10.683 1.00 0.00 H new ATOM 0 HB2 ASP B 10 0.192 4.927 -8.966 1.00 0.00 H new ATOM 0 HB3 ASP B 10 1.768 4.944 -9.731 1.00 0.00 H new ATOM 461 N LEU B 11 -0.103 2.718 -7.788 1.00 0.00 N ATOM 462 CA LEU B 11 -0.123 2.154 -6.459 1.00 0.00 C ATOM 463 C LEU B 11 -0.362 0.666 -6.599 1.00 0.00 C ATOM 464 O LEU B 11 0.031 -0.136 -5.753 1.00 0.00 O ATOM 465 CB LEU B 11 -1.202 2.888 -5.638 1.00 0.00 C ATOM 466 CG LEU B 11 -2.298 2.071 -4.965 1.00 0.00 C ATOM 467 CD1 LEU B 11 -3.066 1.231 -5.966 1.00 0.00 C ATOM 468 CD2 LEU B 11 -1.707 1.228 -3.870 1.00 0.00 C ATOM 0 H LEU B 11 -0.897 3.325 -7.994 1.00 0.00 H new ATOM 0 HA LEU B 11 0.818 2.284 -5.924 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -0.693 3.460 -4.862 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -1.686 3.608 -6.298 1.00 0.00 H new ATOM 0 HG LEU B 11 -3.018 2.759 -4.521 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -3.839 0.663 -5.448 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -3.530 1.882 -6.707 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -2.383 0.543 -6.464 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -2.496 0.646 -3.393 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -0.963 0.553 -4.292 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -1.233 1.873 -3.130 1.00 0.00 H new ATOM 480 N VAL B 12 -0.961 0.317 -7.727 1.00 0.00 N ATOM 481 CA VAL B 12 -1.219 -1.054 -8.070 1.00 0.00 C ATOM 482 C VAL B 12 0.085 -1.706 -8.490 1.00 0.00 C ATOM 483 O VAL B 12 0.449 -2.775 -7.997 1.00 0.00 O ATOM 484 CB VAL B 12 -2.224 -1.142 -9.230 1.00 0.00 C ATOM 485 CG1 VAL B 12 -2.405 -2.570 -9.670 1.00 0.00 C ATOM 486 CG2 VAL B 12 -3.559 -0.526 -8.855 1.00 0.00 C ATOM 0 H VAL B 12 -1.279 0.987 -8.427 1.00 0.00 H new ATOM 0 HA VAL B 12 -1.640 -1.565 -7.204 1.00 0.00 H new ATOM 0 HB VAL B 12 -1.817 -0.571 -10.064 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -3.120 -2.610 -10.492 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -1.448 -2.972 -10.002 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -2.778 -3.163 -8.835 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -4.246 -0.605 -9.698 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -3.975 -1.054 -7.997 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -3.416 0.524 -8.601 1.00 0.00 H new ATOM 496 N GLU B 13 0.794 -1.030 -9.394 1.00 0.00 N ATOM 497 CA GLU B 13 2.083 -1.513 -9.875 1.00 0.00 C ATOM 498 C GLU B 13 2.905 -2.008 -8.701 1.00 0.00 C ATOM 499 O GLU B 13 3.283 -3.175 -8.653 1.00 0.00 O ATOM 500 CB GLU B 13 2.840 -0.405 -10.613 1.00 0.00 C ATOM 501 CG GLU B 13 4.098 -0.893 -11.314 1.00 0.00 C ATOM 502 CD GLU B 13 5.368 -0.425 -10.631 1.00 0.00 C ATOM 503 OE1 GLU B 13 5.311 -0.111 -9.423 1.00 0.00 O ATOM 504 OE2 GLU B 13 6.419 -0.371 -11.304 1.00 0.00 O ATOM 0 H GLU B 13 0.495 -0.146 -9.807 1.00 0.00 H new ATOM 0 HA GLU B 13 1.912 -2.331 -10.574 1.00 0.00 H new ATOM 0 HB2 GLU B 13 2.177 0.049 -11.349 1.00 0.00 H new ATOM 0 HB3 GLU B 13 3.110 0.376 -9.902 1.00 0.00 H new ATOM 0 HG2 GLU B 13 4.090 -1.982 -11.349 1.00 0.00 H new ATOM 0 HG3 GLU B 13 4.094 -0.541 -12.345 1.00 0.00 H new ATOM 511 N ALA B 14 3.140 -1.121 -7.732 1.00 0.00 N ATOM 512 CA ALA B 14 3.874 -1.480 -6.539 1.00 0.00 C ATOM 513 C ALA B 14 3.218 -2.686 -5.888 1.00 0.00 C ATOM 514 O ALA B 14 3.800 -3.756 -5.834 1.00 0.00 O ATOM 515 CB ALA B 14 3.921 -0.302 -5.576 1.00 0.00 C ATOM 0 H ALA B 14 2.828 -0.150 -7.760 1.00 0.00 H new ATOM 0 HA ALA B 14 4.899 -1.738 -6.805 1.00 0.00 H new ATOM 0 HB1 ALA B 14 4.476 -0.585 -4.682 1.00 0.00 H new ATOM 0 HB2 ALA B 14 4.414 0.542 -6.058 1.00 0.00 H new ATOM 0 HB3 ALA B 14 2.906 -0.019 -5.298 1.00 0.00 H new ATOM 521 N LEU B 15 1.990 -2.499 -5.418 1.00 0.00 N ATOM 522 CA LEU B 15 1.218 -3.557 -4.768 1.00 0.00 C ATOM 523 C LEU B 15 1.432 -4.925 -5.424 1.00 0.00 C ATOM 524 O LEU B 15 1.602 -5.927 -4.732 1.00 0.00 O ATOM 525 CB LEU B 15 -0.266 -3.197 -4.825 1.00 0.00 C ATOM 526 CG LEU B 15 -0.981 -3.193 -3.479 1.00 0.00 C ATOM 527 CD1 LEU B 15 -0.736 -4.492 -2.749 1.00 0.00 C ATOM 528 CD2 LEU B 15 -0.528 -2.017 -2.635 1.00 0.00 C ATOM 0 H LEU B 15 1.498 -1.607 -5.476 1.00 0.00 H new ATOM 0 HA LEU B 15 1.562 -3.632 -3.736 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -0.368 -2.210 -5.276 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -0.770 -3.903 -5.485 1.00 0.00 H new ATOM 0 HG LEU B 15 -2.051 -3.092 -3.659 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -1.253 -4.473 -1.790 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -1.111 -5.322 -3.348 1.00 0.00 H new ATOM 0 HD13 LEU B 15 0.334 -4.619 -2.582 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -1.051 -2.033 -1.679 1.00 0.00 H new ATOM 0 HD22 LEU B 15 0.546 -2.085 -2.463 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -0.754 -1.087 -3.156 1.00 0.00 H new ATOM 540 N TYR B 16 1.413 -4.967 -6.751 1.00 0.00 N ATOM 541 CA TYR B 16 1.597 -6.226 -7.473 1.00 0.00 C ATOM 542 C TYR B 16 3.018 -6.761 -7.332 1.00 0.00 C ATOM 543 O TYR B 16 3.223 -7.941 -7.048 1.00 0.00 O ATOM 544 CB TYR B 16 1.261 -6.044 -8.950 1.00 0.00 C ATOM 545 CG TYR B 16 -0.192 -6.288 -9.255 1.00 0.00 C ATOM 546 CD1 TYR B 16 -0.807 -7.469 -8.865 1.00 0.00 C ATOM 547 CD2 TYR B 16 -0.951 -5.338 -9.919 1.00 0.00 C ATOM 548 CE1 TYR B 16 -2.143 -7.699 -9.131 1.00 0.00 C ATOM 549 CE2 TYR B 16 -2.288 -5.556 -10.188 1.00 0.00 C ATOM 550 CZ TYR B 16 -2.880 -6.738 -9.793 1.00 0.00 C ATOM 551 OH TYR B 16 -4.211 -6.958 -10.059 1.00 0.00 O ATOM 0 H TYR B 16 1.273 -4.152 -7.348 1.00 0.00 H new ATOM 0 HA TYR B 16 0.918 -6.955 -7.030 1.00 0.00 H new ATOM 0 HB2 TYR B 16 1.526 -5.032 -9.256 1.00 0.00 H new ATOM 0 HB3 TYR B 16 1.871 -6.726 -9.543 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -0.232 -8.221 -8.345 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -0.490 -4.413 -10.231 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -2.607 -8.624 -8.823 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -2.867 -4.805 -10.705 1.00 0.00 H new ATOM 0 HH TYR B 16 -4.583 -6.183 -10.530 1.00 0.00 H new ATOM 561 N LEU B 17 3.994 -5.889 -7.538 1.00 0.00 N ATOM 562 CA LEU B 17 5.399 -6.273 -7.440 1.00 0.00 C ATOM 563 C LEU B 17 5.888 -6.200 -5.996 1.00 0.00 C ATOM 564 O LEU B 17 6.951 -6.723 -5.658 1.00 0.00 O ATOM 565 CB LEU B 17 6.255 -5.378 -8.335 1.00 0.00 C ATOM 566 CG LEU B 17 5.952 -3.886 -8.236 1.00 0.00 C ATOM 567 CD1 LEU B 17 6.748 -3.241 -7.117 1.00 0.00 C ATOM 568 CD2 LEU B 17 6.229 -3.194 -9.562 1.00 0.00 C ATOM 0 H LEU B 17 3.841 -4.909 -7.775 1.00 0.00 H new ATOM 0 HA LEU B 17 5.493 -7.305 -7.778 1.00 0.00 H new ATOM 0 HB2 LEU B 17 7.304 -5.537 -8.085 1.00 0.00 H new ATOM 0 HB3 LEU B 17 6.122 -5.692 -9.370 1.00 0.00 H new ATOM 0 HG LEU B 17 4.893 -3.772 -8.003 1.00 0.00 H new ATOM 0 HD11 LEU B 17 6.513 -2.178 -7.069 1.00 0.00 H new ATOM 0 HD12 LEU B 17 6.491 -3.713 -6.169 1.00 0.00 H new ATOM 0 HD13 LEU B 17 7.814 -3.368 -7.308 1.00 0.00 H new ATOM 0 HD21 LEU B 17 6.007 -2.131 -9.471 1.00 0.00 H new ATOM 0 HD22 LEU B 17 7.278 -3.324 -9.828 1.00 0.00 H new ATOM 0 HD23 LEU B 17 5.601 -3.631 -10.338 1.00 0.00 H new ATOM 580 N VAL B 18 5.098 -5.550 -5.155 1.00 0.00 N ATOM 581 CA VAL B 18 5.414 -5.389 -3.750 1.00 0.00 C ATOM 582 C VAL B 18 4.829 -6.545 -2.950 1.00 0.00 C ATOM 583 O VAL B 18 5.532 -7.220 -2.199 1.00 0.00 O ATOM 584 CB VAL B 18 4.870 -4.032 -3.234 1.00 0.00 C ATOM 585 CG1 VAL B 18 3.960 -4.189 -2.026 1.00 0.00 C ATOM 586 CG2 VAL B 18 6.008 -3.079 -2.931 1.00 0.00 C ATOM 0 H VAL B 18 4.216 -5.119 -5.432 1.00 0.00 H new ATOM 0 HA VAL B 18 6.497 -5.395 -3.623 1.00 0.00 H new ATOM 0 HB VAL B 18 4.261 -3.610 -4.034 1.00 0.00 H new ATOM 0 HG11 VAL B 18 3.608 -3.208 -1.706 1.00 0.00 H new ATOM 0 HG12 VAL B 18 3.106 -4.812 -2.292 1.00 0.00 H new ATOM 0 HG13 VAL B 18 4.513 -4.659 -1.213 1.00 0.00 H new ATOM 0 HG21 VAL B 18 5.604 -2.133 -2.570 1.00 0.00 H new ATOM 0 HG22 VAL B 18 6.653 -3.513 -2.167 1.00 0.00 H new ATOM 0 HG23 VAL B 18 6.587 -2.904 -3.838 1.00 0.00 H new ATOM 596 N CYS B 19 3.530 -6.766 -3.125 1.00 0.00 N ATOM 597 CA CYS B 19 2.837 -7.844 -2.429 1.00 0.00 C ATOM 598 C CYS B 19 3.589 -9.165 -2.582 1.00 0.00 C ATOM 599 O CYS B 19 3.939 -9.808 -1.592 1.00 0.00 O ATOM 600 CB CYS B 19 1.408 -7.982 -2.960 1.00 0.00 C ATOM 601 SG CYS B 19 0.491 -9.399 -2.275 1.00 0.00 S ATOM 0 H CYS B 19 2.936 -6.213 -3.743 1.00 0.00 H new ATOM 0 HA CYS B 19 2.798 -7.597 -1.368 1.00 0.00 H new ATOM 0 HB2 CYS B 19 0.860 -7.067 -2.737 1.00 0.00 H new ATOM 0 HB3 CYS B 19 1.443 -8.077 -4.045 1.00 0.00 H new ATOM 606 N GLY B 20 3.839 -9.561 -3.826 1.00 0.00 N ATOM 607 CA GLY B 20 4.553 -10.800 -4.079 1.00 0.00 C ATOM 608 C GLY B 20 3.707 -11.828 -4.803 1.00 0.00 C ATOM 609 O GLY B 20 3.778 -13.020 -4.506 1.00 0.00 O ATOM 0 H GLY B 20 3.561 -9.047 -4.662 1.00 0.00 H new ATOM 0 HA2 GLY B 20 5.443 -10.587 -4.671 1.00 0.00 H new ATOM 0 HA3 GLY B 20 4.893 -11.218 -3.132 1.00 0.00 H new ATOM 613 N GLU B 21 2.906 -11.368 -5.760 1.00 0.00 N ATOM 614 CA GLU B 21 2.046 -12.260 -6.530 1.00 0.00 C ATOM 615 C GLU B 21 1.132 -13.071 -5.614 1.00 0.00 C ATOM 616 O GLU B 21 0.856 -14.243 -5.874 1.00 0.00 O ATOM 617 CB GLU B 21 2.893 -13.204 -7.389 1.00 0.00 C ATOM 618 CG GLU B 21 4.057 -12.516 -8.087 1.00 0.00 C ATOM 619 CD GLU B 21 5.395 -13.143 -7.748 1.00 0.00 C ATOM 620 OE1 GLU B 21 5.777 -14.126 -8.417 1.00 0.00 O ATOM 621 OE2 GLU B 21 6.062 -12.650 -6.815 1.00 0.00 O ATOM 0 H GLU B 21 2.835 -10.384 -6.020 1.00 0.00 H new ATOM 0 HA GLU B 21 1.423 -11.646 -7.180 1.00 0.00 H new ATOM 0 HB2 GLU B 21 3.280 -14.005 -6.759 1.00 0.00 H new ATOM 0 HB3 GLU B 21 2.254 -13.669 -8.140 1.00 0.00 H new ATOM 0 HG2 GLU B 21 3.904 -12.557 -9.165 1.00 0.00 H new ATOM 0 HG3 GLU B 21 4.072 -11.463 -7.807 1.00 0.00 H new ATOM 628 N ARG B 22 0.666 -12.441 -4.539 1.00 0.00 N ATOM 629 CA ARG B 22 -0.217 -13.105 -3.584 1.00 0.00 C ATOM 630 C ARG B 22 -1.534 -12.346 -3.440 1.00 0.00 C ATOM 631 O ARG B 22 -2.187 -12.411 -2.399 1.00 0.00 O ATOM 632 CB ARG B 22 0.466 -13.216 -2.219 1.00 0.00 C ATOM 633 CG ARG B 22 1.439 -14.381 -2.115 1.00 0.00 C ATOM 634 CD ARG B 22 1.756 -14.712 -0.666 1.00 0.00 C ATOM 635 NE ARG B 22 2.106 -13.522 0.105 1.00 0.00 N ATOM 636 CZ ARG B 22 2.511 -13.553 1.372 1.00 0.00 C ATOM 637 NH1 ARG B 22 2.620 -14.711 2.013 1.00 0.00 N ATOM 638 NH2 ARG B 22 2.810 -12.425 2.002 1.00 0.00 N ATOM 0 H ARG B 22 0.885 -11.472 -4.307 1.00 0.00 H new ATOM 0 HA ARG B 22 -0.431 -14.105 -3.962 1.00 0.00 H new ATOM 0 HB2 ARG B 22 1.000 -12.288 -2.013 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -0.297 -13.322 -1.448 1.00 0.00 H new ATOM 0 HG2 ARG B 22 1.014 -15.257 -2.605 1.00 0.00 H new ATOM 0 HG3 ARG B 22 2.360 -14.136 -2.644 1.00 0.00 H new ATOM 0 HD2 ARG B 22 0.895 -15.199 -0.209 1.00 0.00 H new ATOM 0 HD3 ARG B 22 2.581 -15.423 -0.629 1.00 0.00 H new ATOM 0 HE ARG B 22 2.036 -12.614 -0.355 1.00 0.00 H new ATOM 0 HH11 ARG B 22 2.393 -15.582 1.534 1.00 0.00 H new ATOM 0 HH12 ARG B 22 2.931 -14.729 2.984 1.00 0.00 H new ATOM 0 HH21 ARG B 22 2.730 -11.532 1.515 1.00 0.00 H new ATOM 0 HH22 ARG B 22 3.120 -12.450 2.973 1.00 0.00 H new ATOM 652 N GLY B 23 -1.917 -11.623 -4.490 1.00 0.00 N ATOM 653 CA GLY B 23 -3.152 -10.859 -4.455 1.00 0.00 C ATOM 654 C GLY B 23 -3.161 -9.832 -3.340 1.00 0.00 C ATOM 655 O GLY B 23 -2.380 -9.929 -2.392 1.00 0.00 O ATOM 0 H GLY B 23 -1.394 -11.553 -5.363 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -3.292 -10.355 -5.411 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -3.994 -11.539 -4.326 1.00 0.00 H new ATOM 659 N PHE B 24 -4.043 -8.845 -3.451 1.00 0.00 N ATOM 660 CA PHE B 24 -4.138 -7.799 -2.441 1.00 0.00 C ATOM 661 C PHE B 24 -5.535 -7.185 -2.409 1.00 0.00 C ATOM 662 O PHE B 24 -6.453 -7.659 -3.078 1.00 0.00 O ATOM 663 CB PHE B 24 -3.092 -6.713 -2.705 1.00 0.00 C ATOM 664 CG PHE B 24 -3.165 -6.137 -4.088 1.00 0.00 C ATOM 665 CD1 PHE B 24 -4.255 -5.379 -4.479 1.00 0.00 C ATOM 666 CD2 PHE B 24 -2.144 -6.358 -4.996 1.00 0.00 C ATOM 667 CE1 PHE B 24 -4.326 -4.849 -5.752 1.00 0.00 C ATOM 668 CE2 PHE B 24 -2.209 -5.831 -6.271 1.00 0.00 C ATOM 669 CZ PHE B 24 -3.301 -5.076 -6.651 1.00 0.00 C ATOM 0 H PHE B 24 -4.699 -8.748 -4.226 1.00 0.00 H new ATOM 0 HA PHE B 24 -3.946 -8.252 -1.469 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -3.221 -5.911 -1.978 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -2.098 -7.131 -2.546 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -5.059 -5.200 -3.781 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -1.288 -6.948 -4.705 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -5.181 -4.258 -6.045 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -1.406 -6.009 -6.971 1.00 0.00 H new ATOM 0 HZ PHE B 24 -3.354 -4.664 -7.648 1.00 0.00 H new ATOM 679 N PHE B 25 -5.678 -6.124 -1.626 1.00 0.00 N ATOM 680 CA PHE B 25 -6.926 -5.422 -1.485 1.00 0.00 C ATOM 681 C PHE B 25 -6.651 -4.038 -0.926 1.00 0.00 C ATOM 682 O PHE B 25 -6.102 -3.891 0.166 1.00 0.00 O ATOM 683 CB PHE B 25 -7.882 -6.191 -0.575 1.00 0.00 C ATOM 684 CG PHE B 25 -7.220 -6.850 0.601 1.00 0.00 C ATOM 685 CD1 PHE B 25 -6.902 -6.118 1.734 1.00 0.00 C ATOM 686 CD2 PHE B 25 -6.924 -8.203 0.577 1.00 0.00 C ATOM 687 CE1 PHE B 25 -6.300 -6.724 2.821 1.00 0.00 C ATOM 688 CE2 PHE B 25 -6.326 -8.815 1.661 1.00 0.00 C ATOM 689 CZ PHE B 25 -6.013 -8.074 2.784 1.00 0.00 C ATOM 0 H PHE B 25 -4.918 -5.731 -1.070 1.00 0.00 H new ATOM 0 HA PHE B 25 -7.403 -5.332 -2.461 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -8.647 -5.506 -0.210 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -8.392 -6.953 -1.164 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -7.127 -5.062 1.768 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -7.164 -8.786 -0.300 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -6.055 -6.143 3.697 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -6.103 -9.871 1.631 1.00 0.00 H new ATOM 0 HZ PHE B 25 -5.544 -8.550 3.632 1.00 0.00 H new ATOM 699 N TYR B 26 -7.014 -3.031 -1.690 1.00 0.00 N ATOM 700 CA TYR B 26 -6.786 -1.648 -1.288 1.00 0.00 C ATOM 701 C TYR B 26 -7.824 -1.217 -0.245 1.00 0.00 C ATOM 702 O TYR B 26 -8.031 -1.916 0.746 1.00 0.00 O ATOM 703 CB TYR B 26 -6.841 -0.720 -2.510 1.00 0.00 C ATOM 704 CG TYR B 26 -5.909 -1.111 -3.634 1.00 0.00 C ATOM 705 CD1 TYR B 26 -4.531 -1.098 -3.457 1.00 0.00 C ATOM 706 CD2 TYR B 26 -6.408 -1.481 -4.878 1.00 0.00 C ATOM 707 CE1 TYR B 26 -3.679 -1.446 -4.485 1.00 0.00 C ATOM 708 CE2 TYR B 26 -5.561 -1.831 -5.908 1.00 0.00 C ATOM 709 CZ TYR B 26 -4.199 -1.812 -5.707 1.00 0.00 C ATOM 710 OH TYR B 26 -3.355 -2.170 -6.730 1.00 0.00 O ATOM 0 H TYR B 26 -7.470 -3.138 -2.596 1.00 0.00 H new ATOM 0 HA TYR B 26 -5.794 -1.576 -0.841 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -7.862 -0.701 -2.891 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -6.601 0.294 -2.192 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -4.120 -0.811 -2.500 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -7.476 -1.494 -5.040 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -2.610 -1.432 -4.332 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -5.964 -2.119 -6.868 1.00 0.00 H new ATOM 0 HH TYR B 26 -3.085 -3.105 -6.619 1.00 0.00 H new ATOM 720 N THR B 27 -8.462 -0.066 -0.448 1.00 0.00 N ATOM 721 CA THR B 27 -9.447 0.426 0.504 1.00 0.00 C ATOM 722 C THR B 27 -10.798 -0.271 0.318 1.00 0.00 C ATOM 723 O THR B 27 -11.039 -1.320 0.916 1.00 0.00 O ATOM 724 CB THR B 27 -9.580 1.947 0.379 1.00 0.00 C ATOM 725 OG1 THR B 27 -10.248 2.304 -0.819 1.00 0.00 O ATOM 726 CG2 THR B 27 -8.241 2.652 0.376 1.00 0.00 C ATOM 0 H THR B 27 -8.314 0.537 -1.257 1.00 0.00 H new ATOM 0 HA THR B 27 -9.104 0.191 1.511 1.00 0.00 H new ATOM 0 HB THR B 27 -10.151 2.261 1.253 1.00 0.00 H new ATOM 0 HG1 THR B 27 -11.011 2.882 -0.608 1.00 0.00 H new ATOM 0 HG21 THR B 27 -8.396 3.727 0.285 1.00 0.00 H new ATOM 0 HG22 THR B 27 -7.715 2.438 1.307 1.00 0.00 H new ATOM 0 HG23 THR B 27 -7.646 2.299 -0.466 1.00 0.00 H new ATOM 734 N LYS B 28 -11.672 0.313 -0.509 1.00 0.00 N ATOM 735 CA LYS B 28 -13.002 -0.248 -0.777 1.00 0.00 C ATOM 736 C LYS B 28 -13.553 -1.021 0.424 1.00 0.00 C ATOM 737 O LYS B 28 -13.749 -2.234 0.356 1.00 0.00 O ATOM 738 CB LYS B 28 -12.960 -1.154 -2.012 1.00 0.00 C ATOM 739 CG LYS B 28 -12.135 -2.417 -1.822 1.00 0.00 C ATOM 740 CD LYS B 28 -11.345 -2.761 -3.076 1.00 0.00 C ATOM 741 CE LYS B 28 -12.257 -2.965 -4.276 1.00 0.00 C ATOM 742 NZ LYS B 28 -13.442 -3.799 -3.937 1.00 0.00 N ATOM 0 H LYS B 28 -11.480 1.181 -1.008 1.00 0.00 H new ATOM 0 HA LYS B 28 -13.674 0.589 -0.966 1.00 0.00 H new ATOM 0 HB2 LYS B 28 -13.979 -1.434 -2.280 1.00 0.00 H new ATOM 0 HB3 LYS B 28 -12.554 -0.589 -2.851 1.00 0.00 H new ATOM 0 HG2 LYS B 28 -11.450 -2.283 -0.985 1.00 0.00 H new ATOM 0 HG3 LYS B 28 -12.793 -3.247 -1.566 1.00 0.00 H new ATOM 0 HD2 LYS B 28 -10.635 -1.962 -3.290 1.00 0.00 H new ATOM 0 HD3 LYS B 28 -10.763 -3.666 -2.903 1.00 0.00 H new ATOM 0 HE2 LYS B 28 -12.590 -1.996 -4.648 1.00 0.00 H new ATOM 0 HE3 LYS B 28 -11.697 -3.440 -5.081 1.00 0.00 H new ATOM 0 HZ1 LYS B 28 -13.807 -4.250 -4.800 1.00 0.00 H new ATOM 0 HZ2 LYS B 28 -13.166 -4.532 -3.253 1.00 0.00 H new ATOM 0 HZ3 LYS B 28 -14.182 -3.198 -3.521 1.00 0.00 H new ATOM 756 N PRO B 29 -13.806 -0.324 1.545 1.00 0.00 N ATOM 757 CA PRO B 29 -14.330 -0.950 2.764 1.00 0.00 C ATOM 758 C PRO B 29 -15.749 -1.479 2.582 1.00 0.00 C ATOM 759 O PRO B 29 -16.723 -0.756 2.787 1.00 0.00 O ATOM 760 CB PRO B 29 -14.309 0.185 3.791 1.00 0.00 C ATOM 761 CG PRO B 29 -14.350 1.433 2.980 1.00 0.00 C ATOM 762 CD PRO B 29 -13.599 1.125 1.716 1.00 0.00 C ATOM 0 HA PRO B 29 -13.739 -1.817 3.059 1.00 0.00 H new ATOM 0 HB2 PRO B 29 -15.163 0.124 4.466 1.00 0.00 H new ATOM 0 HB3 PRO B 29 -13.411 0.144 4.408 1.00 0.00 H new ATOM 0 HG2 PRO B 29 -15.378 1.725 2.763 1.00 0.00 H new ATOM 0 HG3 PRO B 29 -13.890 2.263 3.516 1.00 0.00 H new ATOM 0 HD2 PRO B 29 -13.988 1.690 0.869 1.00 0.00 H new ATOM 0 HD3 PRO B 29 -12.541 1.373 1.806 1.00 0.00 H new