USER MOD reduce.3.24.130724 H: found=0, std=0, add=348, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 350 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 25 TYR OH : rot 180:sc= -1.54! USER MOD Set 1.2: A 29 THR OG1 : rot 153:sc= 1.33 USER MOD Set 1.3: A 31 THR OG1 : rot 65:sc= 0.988 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= 0.553 K(o=0.55,f=-8.4!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 142:sc= -0.0932 (180deg=-0.433) USER MOD Single : A 21 ASN : amide:sc= 0 K(o=0,f=-0.54) USER MOD Single : A 23 LYS NZ :NH3+ 169:sc= -0.0298 (180deg=-0.183) USER MOD Single : A 26 ASN : amide:sc= -0.492 K(o=-0.49,f=-2!) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 180:sc= -0.0249 USER MOD Single : A 41 SER OG : rot -89:sc= 0.565 USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 43 THR OG1 : rot -110:sc= -0.54 USER MOD Single : A 44 TYR OH : rot 13:sc= 0.535 USER MOD Single : A 45 ASN :FLIP amide:sc= -0.949 F(o=-6.5!,f=-0.95) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 60 N VAL A 4 8.277 1.192 2.408 1.00 0.00 N ATOM 61 CA VAL A 4 7.820 0.865 1.064 1.00 0.00 C ATOM 62 C VAL A 4 9.048 0.652 0.183 1.00 0.00 C ATOM 63 O VAL A 4 10.036 1.382 0.313 1.00 0.00 O ATOM 64 CB VAL A 4 6.951 1.996 0.454 1.00 0.00 C ATOM 65 CG1 VAL A 4 6.458 1.608 -0.922 1.00 0.00 C ATOM 66 CG2 VAL A 4 5.767 2.333 1.341 1.00 0.00 C ATOM 0 HA VAL A 4 7.204 -0.033 1.117 1.00 0.00 H new ATOM 0 HB VAL A 4 7.583 2.880 0.375 1.00 0.00 H new ATOM 0 HG11 VAL A 4 5.851 2.415 -1.332 1.00 0.00 H new ATOM 0 HG12 VAL A 4 7.311 1.427 -1.576 1.00 0.00 H new ATOM 0 HG13 VAL A 4 5.857 0.702 -0.851 1.00 0.00 H new ATOM 0 HG21 VAL A 4 5.182 3.129 0.880 1.00 0.00 H new ATOM 0 HG22 VAL A 4 5.142 1.449 1.465 1.00 0.00 H new ATOM 0 HG23 VAL A 4 6.125 2.663 2.316 1.00 0.00 H new ATOM 76 N LYS A 5 9.014 -0.343 -0.697 1.00 0.00 N ATOM 77 CA LYS A 5 10.164 -0.605 -1.552 1.00 0.00 C ATOM 78 C LYS A 5 9.794 -0.751 -3.024 1.00 0.00 C ATOM 79 O LYS A 5 10.124 0.107 -3.840 1.00 0.00 O ATOM 80 CB LYS A 5 10.899 -1.862 -1.088 1.00 0.00 C ATOM 81 CG LYS A 5 12.369 -1.636 -0.733 1.00 0.00 C ATOM 82 CD LYS A 5 13.204 -1.200 -1.935 1.00 0.00 C ATOM 83 CE LYS A 5 13.199 0.310 -2.142 1.00 0.00 C ATOM 84 NZ LYS A 5 13.858 0.700 -3.420 1.00 0.00 N ATOM 0 H LYS A 5 8.221 -0.969 -0.835 1.00 0.00 H new ATOM 0 HA LYS A 5 10.814 0.266 -1.464 1.00 0.00 H new ATOM 0 HB2 LYS A 5 10.385 -2.268 -0.217 1.00 0.00 H new ATOM 0 HB3 LYS A 5 10.839 -2.615 -1.874 1.00 0.00 H new ATOM 0 HG2 LYS A 5 12.438 -0.877 0.047 1.00 0.00 H new ATOM 0 HG3 LYS A 5 12.785 -2.555 -0.321 1.00 0.00 H new ATOM 0 HD2 LYS A 5 14.231 -1.540 -1.801 1.00 0.00 H new ATOM 0 HD3 LYS A 5 12.822 -1.686 -2.833 1.00 0.00 H new ATOM 0 HE2 LYS A 5 12.171 0.673 -2.138 1.00 0.00 H new ATOM 0 HE3 LYS A 5 13.710 0.792 -1.309 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 13.833 1.735 -3.522 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 14.846 0.376 -3.414 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 13.355 0.261 -4.218 1.00 0.00 H new ATOM 98 N TYR A 6 9.162 -1.862 -3.373 1.00 0.00 N ATOM 99 CA TYR A 6 8.817 -2.123 -4.766 1.00 0.00 C ATOM 100 C TYR A 6 7.452 -1.560 -5.138 1.00 0.00 C ATOM 101 O TYR A 6 6.588 -1.370 -4.287 1.00 0.00 O ATOM 102 CB TYR A 6 8.916 -3.617 -5.050 1.00 0.00 C ATOM 103 CG TYR A 6 10.291 -4.156 -4.708 1.00 0.00 C ATOM 104 CD1 TYR A 6 11.427 -3.662 -5.344 1.00 0.00 C ATOM 105 CD2 TYR A 6 10.466 -5.124 -3.729 1.00 0.00 C ATOM 106 CE1 TYR A 6 12.686 -4.118 -5.012 1.00 0.00 C ATOM 107 CE2 TYR A 6 11.722 -5.586 -3.397 1.00 0.00 C ATOM 108 CZ TYR A 6 12.828 -5.081 -4.040 1.00 0.00 C ATOM 109 OH TYR A 6 14.081 -5.538 -3.704 1.00 0.00 O ATOM 0 H TYR A 6 8.879 -2.592 -2.719 1.00 0.00 H new ATOM 0 HA TYR A 6 9.535 -1.602 -5.399 1.00 0.00 H new ATOM 0 HB2 TYR A 6 8.161 -4.149 -4.472 1.00 0.00 H new ATOM 0 HB3 TYR A 6 8.702 -3.804 -6.102 1.00 0.00 H new ATOM 0 HD1 TYR A 6 11.321 -2.909 -6.111 1.00 0.00 H new ATOM 0 HD2 TYR A 6 9.602 -5.523 -3.218 1.00 0.00 H new ATOM 0 HE1 TYR A 6 13.556 -3.721 -5.513 1.00 0.00 H new ATOM 0 HE2 TYR A 6 11.837 -6.342 -2.634 1.00 0.00 H new ATOM 0 HH TYR A 6 14.004 -6.215 -3.000 1.00 0.00 H new ATOM 119 N GLY A 7 7.302 -1.254 -6.420 1.00 0.00 N ATOM 120 CA GLY A 7 6.085 -0.661 -6.937 1.00 0.00 C ATOM 121 C GLY A 7 6.413 0.659 -7.582 1.00 0.00 C ATOM 122 O GLY A 7 7.537 0.842 -8.054 1.00 0.00 O ATOM 0 H GLY A 7 8.021 -1.411 -7.126 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.621 -1.329 -7.663 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.366 -0.517 -6.131 1.00 0.00 H new ATOM 126 N ASN A 8 5.483 1.596 -7.613 1.00 0.00 N ATOM 127 CA ASN A 8 5.802 2.886 -8.225 1.00 0.00 C ATOM 128 C ASN A 8 6.225 3.908 -7.165 1.00 0.00 C ATOM 129 O ASN A 8 6.606 5.036 -7.481 1.00 0.00 O ATOM 130 CB ASN A 8 4.681 3.409 -9.130 1.00 0.00 C ATOM 131 CG ASN A 8 3.439 3.859 -8.397 1.00 0.00 C ATOM 132 OD1 ASN A 8 3.079 3.311 -7.357 1.00 0.00 O ATOM 133 ND2 ASN A 8 2.760 4.846 -8.969 1.00 0.00 N ATOM 0 H ASN A 8 4.538 1.503 -7.241 1.00 0.00 H new ATOM 0 HA ASN A 8 6.655 2.726 -8.884 1.00 0.00 H new ATOM 0 HB2 ASN A 8 5.065 4.245 -9.715 1.00 0.00 H new ATOM 0 HB3 ASN A 8 4.406 2.625 -9.836 1.00 0.00 H new ATOM 0 HD21 ASN A 8 1.896 5.183 -8.545 1.00 0.00 H new ATOM 0 HD22 ASN A 8 3.102 5.267 -9.833 1.00 0.00 H new ATOM 184 N TYR A 13 7.087 5.844 3.303 1.00 0.00 N ATOM 185 CA TYR A 13 6.512 4.993 4.316 1.00 0.00 C ATOM 186 C TYR A 13 5.005 4.850 4.079 1.00 0.00 C ATOM 187 O TYR A 13 4.410 5.664 3.363 1.00 0.00 O ATOM 188 CB TYR A 13 6.830 5.561 5.689 1.00 0.00 C ATOM 189 CG TYR A 13 5.909 6.649 6.151 1.00 0.00 C ATOM 190 CD1 TYR A 13 5.920 7.889 5.540 1.00 0.00 C ATOM 191 CD2 TYR A 13 5.050 6.440 7.216 1.00 0.00 C ATOM 192 CE1 TYR A 13 5.098 8.905 5.978 1.00 0.00 C ATOM 193 CE2 TYR A 13 4.216 7.446 7.660 1.00 0.00 C ATOM 194 CZ TYR A 13 4.248 8.678 7.039 1.00 0.00 C ATOM 195 OH TYR A 13 3.436 9.691 7.493 1.00 0.00 O ATOM 0 HA TYR A 13 6.943 3.993 4.262 1.00 0.00 H new ATOM 0 HB2 TYR A 13 6.804 4.750 6.417 1.00 0.00 H new ATOM 0 HB3 TYR A 13 7.849 5.948 5.679 1.00 0.00 H new ATOM 0 HD1 TYR A 13 6.583 8.064 4.706 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.032 5.478 7.706 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.120 9.870 5.494 1.00 0.00 H new ATOM 0 HE2 TYR A 13 3.544 7.270 8.487 1.00 0.00 H new ATOM 0 HH TYR A 13 2.898 9.367 8.245 1.00 0.00 H new ATOM 205 N CYS A 14 4.397 3.812 4.646 1.00 0.00 N ATOM 206 CA CYS A 14 2.969 3.567 4.461 1.00 0.00 C ATOM 207 C CYS A 14 2.117 4.648 5.108 1.00 0.00 C ATOM 208 O CYS A 14 2.351 5.047 6.249 1.00 0.00 O ATOM 209 CB CYS A 14 2.581 2.208 5.033 1.00 0.00 C ATOM 210 SG CYS A 14 3.202 0.781 4.083 1.00 0.00 S ATOM 0 H CYS A 14 4.869 3.128 5.237 1.00 0.00 H new ATOM 0 HA CYS A 14 2.780 3.582 3.388 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.954 2.138 6.055 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.494 2.147 5.086 1.00 0.00 H new ATOM 215 N LYS A 15 1.111 5.107 4.377 1.00 0.00 N ATOM 216 CA LYS A 15 0.214 6.128 4.884 1.00 0.00 C ATOM 217 C LYS A 15 -1.029 5.466 5.474 1.00 0.00 C ATOM 218 O LYS A 15 -1.868 4.943 4.742 1.00 0.00 O ATOM 219 CB LYS A 15 -0.161 7.112 3.769 1.00 0.00 C ATOM 220 CG LYS A 15 -0.854 8.364 4.275 1.00 0.00 C ATOM 221 CD LYS A 15 -1.077 9.375 3.165 1.00 0.00 C ATOM 222 CE LYS A 15 -1.695 10.661 3.700 1.00 0.00 C ATOM 223 NZ LYS A 15 -0.883 11.247 4.796 1.00 0.00 N ATOM 0 H LYS A 15 0.898 4.787 3.432 1.00 0.00 H new ATOM 0 HA LYS A 15 0.715 6.693 5.670 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.742 7.399 3.229 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -0.813 6.609 3.055 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -1.813 8.094 4.718 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -0.254 8.817 5.064 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -0.127 9.600 2.680 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -1.729 8.945 2.405 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -1.788 11.384 2.890 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -2.702 10.457 4.063 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -0.884 12.284 4.713 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -1.289 10.973 5.713 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 0.094 10.896 4.731 1.00 0.00 H new ATOM 237 N PHE A 16 -1.127 5.468 6.799 1.00 0.00 N ATOM 238 CA PHE A 16 -2.257 4.848 7.485 1.00 0.00 C ATOM 239 C PHE A 16 -3.132 5.906 8.154 1.00 0.00 C ATOM 240 O PHE A 16 -2.647 6.721 8.937 1.00 0.00 O ATOM 241 CB PHE A 16 -1.758 3.849 8.541 1.00 0.00 C ATOM 242 CG PHE A 16 -0.992 2.686 7.977 1.00 0.00 C ATOM 243 CD1 PHE A 16 -1.227 2.238 6.690 1.00 0.00 C ATOM 244 CD2 PHE A 16 -0.044 2.034 8.744 1.00 0.00 C ATOM 245 CE1 PHE A 16 -0.529 1.164 6.175 1.00 0.00 C ATOM 246 CE2 PHE A 16 0.658 0.956 8.241 1.00 0.00 C ATOM 247 CZ PHE A 16 0.423 0.516 6.951 1.00 0.00 C ATOM 0 H PHE A 16 -0.438 5.892 7.420 1.00 0.00 H new ATOM 0 HA PHE A 16 -2.853 4.318 6.742 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -1.123 4.377 9.252 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -2.614 3.469 9.099 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -1.966 2.735 6.080 1.00 0.00 H new ATOM 0 HD2 PHE A 16 0.150 2.373 9.751 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -0.724 0.827 5.167 1.00 0.00 H new ATOM 0 HE2 PHE A 16 1.392 0.456 8.856 1.00 0.00 H new ATOM 0 HZ PHE A 16 0.974 -0.323 6.551 1.00 0.00 H new ATOM 257 N PRO A 17 -4.438 5.903 7.854 1.00 0.00 N ATOM 258 CA PRO A 17 -5.039 4.952 6.932 1.00 0.00 C ATOM 259 C PRO A 17 -5.068 5.466 5.498 1.00 0.00 C ATOM 260 O PRO A 17 -4.985 6.674 5.259 1.00 0.00 O ATOM 261 CB PRO A 17 -6.465 4.814 7.473 1.00 0.00 C ATOM 262 CG PRO A 17 -6.745 6.078 8.245 1.00 0.00 C ATOM 263 CD PRO A 17 -5.440 6.830 8.393 1.00 0.00 C ATOM 0 HA PRO A 17 -4.482 4.017 6.884 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -7.180 4.688 6.660 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -6.555 3.938 8.115 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -7.481 6.689 7.722 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -7.163 5.843 9.224 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -5.455 7.769 7.840 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -5.237 7.077 9.435 1.00 0.00 H new ATOM 271 N PHE A 18 -5.203 4.549 4.548 1.00 0.00 N ATOM 272 CA PHE A 18 -5.272 4.924 3.142 1.00 0.00 C ATOM 273 C PHE A 18 -6.595 4.469 2.549 1.00 0.00 C ATOM 274 O PHE A 18 -7.189 3.497 3.013 1.00 0.00 O ATOM 275 CB PHE A 18 -4.093 4.358 2.340 1.00 0.00 C ATOM 276 CG PHE A 18 -4.062 2.858 2.213 1.00 0.00 C ATOM 277 CD1 PHE A 18 -3.569 2.070 3.235 1.00 0.00 C ATOM 278 CD2 PHE A 18 -4.517 2.243 1.057 1.00 0.00 C ATOM 279 CE1 PHE A 18 -3.529 0.694 3.110 1.00 0.00 C ATOM 280 CE2 PHE A 18 -4.485 0.869 0.926 1.00 0.00 C ATOM 281 CZ PHE A 18 -3.989 0.090 1.955 1.00 0.00 C ATOM 0 H PHE A 18 -5.267 3.546 4.724 1.00 0.00 H new ATOM 0 HA PHE A 18 -5.208 6.010 3.081 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -4.115 4.790 1.340 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -3.165 4.686 2.809 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -3.211 2.534 4.142 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -4.902 2.847 0.248 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -3.138 0.090 3.916 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -4.847 0.403 0.021 1.00 0.00 H new ATOM 0 HZ PHE A 18 -3.961 -0.985 1.857 1.00 0.00 H new ATOM 291 N LEU A 19 -7.067 5.191 1.541 1.00 0.00 N ATOM 292 CA LEU A 19 -8.336 4.879 0.904 1.00 0.00 C ATOM 293 C LEU A 19 -8.149 4.051 -0.358 1.00 0.00 C ATOM 294 O LEU A 19 -7.606 4.523 -1.361 1.00 0.00 O ATOM 295 CB LEU A 19 -9.088 6.166 0.573 1.00 0.00 C ATOM 296 CG LEU A 19 -10.510 5.956 0.068 1.00 0.00 C ATOM 297 CD1 LEU A 19 -11.385 5.365 1.162 1.00 0.00 C ATOM 298 CD2 LEU A 19 -11.091 7.265 -0.435 1.00 0.00 C ATOM 0 H LEU A 19 -6.586 6.000 1.147 1.00 0.00 H new ATOM 0 HA LEU A 19 -8.919 4.285 1.608 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -9.122 6.792 1.465 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -8.526 6.716 -0.181 1.00 0.00 H new ATOM 0 HG LEU A 19 -10.481 5.250 -0.762 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -12.397 5.223 0.782 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -10.977 4.404 1.475 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -11.410 6.044 2.014 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -12.107 7.099 -0.792 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -11.106 7.992 0.377 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -10.477 7.646 -1.251 1.00 0.00 H new ATOM 310 N PHE A 20 -8.633 2.822 -0.305 1.00 0.00 N ATOM 311 CA PHE A 20 -8.556 1.913 -1.433 1.00 0.00 C ATOM 312 C PHE A 20 -9.921 1.755 -2.084 1.00 0.00 C ATOM 313 O PHE A 20 -10.731 0.926 -1.660 1.00 0.00 O ATOM 314 CB PHE A 20 -8.050 0.545 -0.993 1.00 0.00 C ATOM 315 CG PHE A 20 -7.908 -0.426 -2.124 1.00 0.00 C ATOM 316 CD1 PHE A 20 -7.195 -0.108 -3.267 1.00 0.00 C ATOM 317 CD2 PHE A 20 -8.486 -1.672 -2.023 1.00 0.00 C ATOM 318 CE1 PHE A 20 -7.062 -1.034 -4.287 1.00 0.00 C ATOM 319 CE2 PHE A 20 -8.361 -2.599 -3.036 1.00 0.00 C ATOM 320 CZ PHE A 20 -7.644 -2.279 -4.170 1.00 0.00 C ATOM 0 H PHE A 20 -9.089 2.428 0.518 1.00 0.00 H new ATOM 0 HA PHE A 20 -7.857 2.337 -2.154 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -7.084 0.663 -0.502 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -8.736 0.132 -0.253 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -6.740 0.867 -3.363 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -9.046 -1.927 -1.136 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -6.502 -0.782 -5.175 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -8.822 -3.571 -2.942 1.00 0.00 H new ATOM 0 HZ PHE A 20 -7.538 -3.002 -4.965 1.00 0.00 H new ATOM 330 N ASN A 21 -10.152 2.551 -3.115 1.00 0.00 N ATOM 331 CA ASN A 21 -11.403 2.537 -3.883 1.00 0.00 C ATOM 332 C ASN A 21 -12.666 2.608 -3.011 1.00 0.00 C ATOM 333 O ASN A 21 -13.752 2.243 -3.467 1.00 0.00 O ATOM 334 CB ASN A 21 -11.458 1.297 -4.782 1.00 0.00 C ATOM 335 CG ASN A 21 -10.456 1.360 -5.918 1.00 0.00 C ATOM 336 OD1 ASN A 21 -9.246 1.424 -5.694 1.00 0.00 O ATOM 337 ND2 ASN A 21 -10.950 1.352 -7.150 1.00 0.00 N ATOM 0 H ASN A 21 -9.474 3.235 -3.452 1.00 0.00 H new ATOM 0 HA ASN A 21 -11.396 3.443 -4.489 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -11.266 0.408 -4.181 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -12.462 1.194 -5.193 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -10.321 1.400 -7.952 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -11.958 1.298 -7.295 1.00 0.00 H new ATOM 344 N GLY A 22 -12.549 3.092 -1.774 1.00 0.00 N ATOM 345 CA GLY A 22 -13.723 3.198 -0.925 1.00 0.00 C ATOM 346 C GLY A 22 -13.570 2.566 0.448 1.00 0.00 C ATOM 347 O GLY A 22 -14.530 2.526 1.218 1.00 0.00 O ATOM 0 H GLY A 22 -11.676 3.408 -1.351 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -13.971 4.252 -0.800 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -14.566 2.731 -1.434 1.00 0.00 H new ATOM 351 N LYS A 23 -12.381 2.078 0.766 1.00 0.00 N ATOM 352 CA LYS A 23 -12.140 1.458 2.065 1.00 0.00 C ATOM 353 C LYS A 23 -10.816 1.943 2.643 1.00 0.00 C ATOM 354 O LYS A 23 -9.812 1.984 1.939 1.00 0.00 O ATOM 355 CB LYS A 23 -12.142 -0.069 1.922 1.00 0.00 C ATOM 356 CG LYS A 23 -12.033 -0.823 3.239 1.00 0.00 C ATOM 357 CD LYS A 23 -12.101 -2.320 3.013 1.00 0.00 C ATOM 358 CE LYS A 23 -11.911 -3.087 4.309 1.00 0.00 C ATOM 359 NZ LYS A 23 -12.920 -2.714 5.338 1.00 0.00 N ATOM 0 H LYS A 23 -11.570 2.098 0.148 1.00 0.00 H new ATOM 0 HA LYS A 23 -12.937 1.745 2.751 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -13.059 -0.373 1.418 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -11.312 -0.363 1.279 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -11.095 -0.568 3.732 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -12.838 -0.515 3.906 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -13.064 -2.579 2.573 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -11.334 -2.616 2.298 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -11.977 -4.156 4.109 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -10.911 -2.897 4.698 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -12.872 -3.386 6.131 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -12.723 -1.754 5.685 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -13.871 -2.742 4.918 1.00 0.00 H new ATOM 373 N GLU A 24 -10.817 2.323 3.916 1.00 0.00 N ATOM 374 CA GLU A 24 -9.600 2.818 4.558 1.00 0.00 C ATOM 375 C GLU A 24 -8.894 1.706 5.331 1.00 0.00 C ATOM 376 O GLU A 24 -9.516 0.999 6.122 1.00 0.00 O ATOM 377 CB GLU A 24 -9.929 3.986 5.488 1.00 0.00 C ATOM 378 CG GLU A 24 -10.698 5.097 4.797 1.00 0.00 C ATOM 379 CD GLU A 24 -10.916 6.308 5.673 1.00 0.00 C ATOM 380 OE1 GLU A 24 -9.924 6.968 6.042 1.00 0.00 O ATOM 381 OE2 GLU A 24 -12.083 6.601 5.989 1.00 0.00 O ATOM 0 H GLU A 24 -11.638 2.299 4.521 1.00 0.00 H new ATOM 0 HA GLU A 24 -8.924 3.168 3.778 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -10.513 3.618 6.332 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -9.002 4.392 5.894 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -10.158 5.399 3.899 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -11.665 4.713 4.473 1.00 0.00 H new ATOM 388 N TYR A 25 -7.593 1.557 5.091 1.00 0.00 N ATOM 389 CA TYR A 25 -6.797 0.527 5.761 1.00 0.00 C ATOM 390 C TYR A 25 -5.714 1.144 6.640 1.00 0.00 C ATOM 391 O TYR A 25 -4.975 2.021 6.195 1.00 0.00 O ATOM 392 CB TYR A 25 -6.113 -0.384 4.740 1.00 0.00 C ATOM 393 CG TYR A 25 -7.048 -1.141 3.820 1.00 0.00 C ATOM 394 CD1 TYR A 25 -7.638 -0.505 2.738 1.00 0.00 C ATOM 395 CD2 TYR A 25 -7.329 -2.486 4.025 1.00 0.00 C ATOM 396 CE1 TYR A 25 -8.483 -1.188 1.880 1.00 0.00 C ATOM 397 CE2 TYR A 25 -8.176 -3.174 3.170 1.00 0.00 C ATOM 398 CZ TYR A 25 -8.746 -2.522 2.102 1.00 0.00 C ATOM 399 OH TYR A 25 -9.580 -3.208 1.246 1.00 0.00 O ATOM 0 H TYR A 25 -7.066 2.136 4.437 1.00 0.00 H new ATOM 0 HA TYR A 25 -7.487 -0.049 6.378 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -5.441 0.221 4.131 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -5.496 -1.104 5.277 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -7.435 0.541 2.562 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -6.882 -3.002 4.861 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -8.933 -0.678 1.041 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -8.388 -4.219 3.342 1.00 0.00 H new ATOM 0 HH TYR A 25 -9.660 -4.139 1.543 1.00 0.00 H new ATOM 409 N ASN A 26 -5.590 0.652 7.867 1.00 0.00 N ATOM 410 CA ASN A 26 -4.554 1.123 8.786 1.00 0.00 C ATOM 411 C ASN A 26 -3.419 0.111 8.837 1.00 0.00 C ATOM 412 O ASN A 26 -2.641 0.069 9.791 1.00 0.00 O ATOM 413 CB ASN A 26 -5.119 1.356 10.189 1.00 0.00 C ATOM 414 CG ASN A 26 -5.760 2.719 10.325 1.00 0.00 C ATOM 415 OD1 ASN A 26 -5.086 3.742 10.205 1.00 0.00 O ATOM 416 ND2 ASN A 26 -7.058 2.745 10.574 1.00 0.00 N ATOM 0 H ASN A 26 -6.194 -0.074 8.252 1.00 0.00 H new ATOM 0 HA ASN A 26 -4.175 2.077 8.418 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -5.856 0.585 10.415 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -4.319 1.257 10.923 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -7.540 3.638 10.674 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -7.577 1.872 10.666 1.00 0.00 H new ATOM 423 N SER A 27 -3.347 -0.704 7.798 1.00 0.00 N ATOM 424 CA SER A 27 -2.335 -1.738 7.676 1.00 0.00 C ATOM 425 C SER A 27 -2.165 -2.111 6.209 1.00 0.00 C ATOM 426 O SER A 27 -2.928 -1.652 5.358 1.00 0.00 O ATOM 427 CB SER A 27 -2.756 -2.970 8.485 1.00 0.00 C ATOM 428 OG SER A 27 -4.117 -3.299 8.235 1.00 0.00 O ATOM 0 H SER A 27 -3.994 -0.666 7.010 1.00 0.00 H new ATOM 0 HA SER A 27 -1.386 -1.367 8.064 1.00 0.00 H new ATOM 0 HB2 SER A 27 -2.119 -3.816 8.225 1.00 0.00 H new ATOM 0 HB3 SER A 27 -2.613 -2.778 9.548 1.00 0.00 H new ATOM 0 HG SER A 27 -4.364 -4.089 8.760 1.00 0.00 H new ATOM 434 N CYS A 28 -1.194 -2.957 5.909 1.00 0.00 N ATOM 435 CA CYS A 28 -0.986 -3.390 4.540 1.00 0.00 C ATOM 436 C CYS A 28 -2.023 -4.455 4.212 1.00 0.00 C ATOM 437 O CYS A 28 -2.327 -5.308 5.049 1.00 0.00 O ATOM 438 CB CYS A 28 0.432 -3.925 4.354 1.00 0.00 C ATOM 439 SG CYS A 28 1.735 -2.740 4.842 1.00 0.00 S ATOM 0 H CYS A 28 -0.544 -3.354 6.588 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.103 -2.547 3.860 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.546 -4.838 4.939 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.574 -4.197 3.308 1.00 0.00 H new ATOM 444 N THR A 29 -2.589 -4.403 3.019 1.00 0.00 N ATOM 445 CA THR A 29 -3.612 -5.358 2.650 1.00 0.00 C ATOM 446 C THR A 29 -3.214 -6.143 1.413 1.00 0.00 C ATOM 447 O THR A 29 -2.353 -5.713 0.641 1.00 0.00 O ATOM 448 CB THR A 29 -4.952 -4.633 2.431 1.00 0.00 C ATOM 449 OG1 THR A 29 -6.005 -5.562 2.257 1.00 0.00 O ATOM 450 CG2 THR A 29 -4.969 -3.694 1.236 1.00 0.00 C ATOM 0 H THR A 29 -2.360 -3.718 2.299 1.00 0.00 H new ATOM 0 HA THR A 29 -3.726 -6.071 3.466 1.00 0.00 H new ATOM 0 HB THR A 29 -5.087 -4.034 3.332 1.00 0.00 H new ATOM 0 HG1 THR A 29 -6.850 -5.156 2.543 1.00 0.00 H new ATOM 0 HG21 THR A 29 -5.950 -3.225 1.155 1.00 0.00 H new ATOM 0 HG22 THR A 29 -4.209 -2.924 1.367 1.00 0.00 H new ATOM 0 HG23 THR A 29 -4.761 -4.258 0.327 1.00 0.00 H new ATOM 458 N ASP A 30 -3.855 -7.287 1.220 1.00 0.00 N ATOM 459 CA ASP A 30 -3.580 -8.112 0.058 1.00 0.00 C ATOM 460 C ASP A 30 -4.750 -8.013 -0.912 1.00 0.00 C ATOM 461 O ASP A 30 -4.907 -8.832 -1.815 1.00 0.00 O ATOM 462 CB ASP A 30 -3.323 -9.571 0.440 1.00 0.00 C ATOM 463 CG ASP A 30 -3.337 -9.842 1.927 1.00 0.00 C ATOM 464 OD1 ASP A 30 -4.425 -9.731 2.536 1.00 0.00 O ATOM 465 OD2 ASP A 30 -2.278 -10.164 2.493 1.00 0.00 O ATOM 0 H ASP A 30 -4.564 -7.661 1.850 1.00 0.00 H new ATOM 0 HA ASP A 30 -2.671 -7.743 -0.418 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -4.077 -10.197 -0.037 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -2.356 -9.874 0.037 1.00 0.00 H new ATOM 470 N THR A 31 -5.573 -6.993 -0.704 1.00 0.00 N ATOM 471 CA THR A 31 -6.737 -6.752 -1.543 1.00 0.00 C ATOM 472 C THR A 31 -6.284 -6.196 -2.889 1.00 0.00 C ATOM 473 O THR A 31 -5.225 -5.584 -2.984 1.00 0.00 O ATOM 474 CB THR A 31 -7.668 -5.766 -0.835 1.00 0.00 C ATOM 475 OG1 THR A 31 -7.880 -6.163 0.507 1.00 0.00 O ATOM 476 CG2 THR A 31 -9.032 -5.631 -1.461 1.00 0.00 C ATOM 0 H THR A 31 -5.452 -6.314 0.047 1.00 0.00 H new ATOM 0 HA THR A 31 -7.276 -7.683 -1.716 1.00 0.00 H new ATOM 0 HB THR A 31 -7.156 -4.807 -0.915 1.00 0.00 H new ATOM 0 HG1 THR A 31 -7.036 -6.106 1.002 1.00 0.00 H new ATOM 0 HG21 THR A 31 -9.623 -4.912 -0.894 1.00 0.00 H new ATOM 0 HG22 THR A 31 -8.928 -5.284 -2.489 1.00 0.00 H new ATOM 0 HG23 THR A 31 -9.533 -6.599 -1.454 1.00 0.00 H new ATOM 484 N GLY A 32 -7.062 -6.427 -3.929 1.00 0.00 N ATOM 485 CA GLY A 32 -6.686 -5.951 -5.238 1.00 0.00 C ATOM 486 C GLY A 32 -5.931 -7.010 -5.997 1.00 0.00 C ATOM 487 O GLY A 32 -6.471 -7.621 -6.922 1.00 0.00 O ATOM 0 H GLY A 32 -7.946 -6.935 -3.891 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -7.578 -5.664 -5.795 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -6.069 -5.057 -5.141 1.00 0.00 H new ATOM 491 N ARG A 33 -4.697 -7.269 -5.577 1.00 0.00 N ATOM 492 CA ARG A 33 -3.897 -8.301 -6.197 1.00 0.00 C ATOM 493 C ARG A 33 -4.191 -9.635 -5.497 1.00 0.00 C ATOM 494 O ARG A 33 -5.052 -9.683 -4.618 1.00 0.00 O ATOM 495 CB ARG A 33 -2.392 -7.973 -6.164 1.00 0.00 C ATOM 496 CG ARG A 33 -1.923 -6.806 -5.279 1.00 0.00 C ATOM 497 CD ARG A 33 -0.472 -6.477 -5.581 1.00 0.00 C ATOM 498 NE ARG A 33 0.416 -7.604 -5.269 1.00 0.00 N ATOM 499 CZ ARG A 33 1.546 -7.852 -5.928 1.00 0.00 C ATOM 500 NH1 ARG A 33 1.910 -7.076 -6.938 1.00 0.00 N ATOM 501 NH2 ARG A 33 2.314 -8.877 -5.572 1.00 0.00 N ATOM 0 H ARG A 33 -4.237 -6.776 -4.812 1.00 0.00 H new ATOM 0 HA ARG A 33 -4.167 -8.368 -7.251 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -1.863 -8.870 -5.841 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -2.074 -7.765 -7.186 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -2.548 -5.930 -5.456 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -2.034 -7.069 -4.227 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -0.370 -6.214 -6.634 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -0.169 -5.604 -5.003 1.00 0.00 H new ATOM 0 HE ARG A 33 0.153 -8.230 -4.507 1.00 0.00 H new ATOM 0 HH11 ARG A 33 1.324 -6.287 -7.212 1.00 0.00 H new ATOM 0 HH12 ARG A 33 2.776 -7.267 -7.442 1.00 0.00 H new ATOM 0 HH21 ARG A 33 2.038 -9.475 -4.793 1.00 0.00 H new ATOM 0 HH22 ARG A 33 3.179 -9.066 -6.078 1.00 0.00 H new ATOM 515 N SER A 34 -3.520 -10.723 -5.879 1.00 0.00 N ATOM 516 CA SER A 34 -3.808 -12.014 -5.244 1.00 0.00 C ATOM 517 C SER A 34 -2.569 -12.909 -5.087 1.00 0.00 C ATOM 518 O SER A 34 -2.669 -14.130 -5.207 1.00 0.00 O ATOM 519 CB SER A 34 -4.864 -12.764 -6.061 1.00 0.00 C ATOM 520 OG SER A 34 -5.992 -11.941 -6.335 1.00 0.00 O ATOM 0 H SER A 34 -2.798 -10.742 -6.599 1.00 0.00 H new ATOM 0 HA SER A 34 -4.171 -11.791 -4.241 1.00 0.00 H new ATOM 0 HB2 SER A 34 -4.425 -13.106 -6.998 1.00 0.00 H new ATOM 0 HB3 SER A 34 -5.184 -13.652 -5.516 1.00 0.00 H new ATOM 0 HG SER A 34 -6.647 -12.448 -6.859 1.00 0.00 H new ATOM 526 N ASP A 35 -1.402 -12.319 -4.839 1.00 0.00 N ATOM 527 CA ASP A 35 -0.178 -13.092 -4.698 1.00 0.00 C ATOM 528 C ASP A 35 0.192 -13.402 -3.249 1.00 0.00 C ATOM 529 O ASP A 35 1.289 -13.899 -2.989 1.00 0.00 O ATOM 530 CB ASP A 35 0.974 -12.350 -5.338 1.00 0.00 C ATOM 531 CG ASP A 35 0.669 -11.842 -6.726 1.00 0.00 C ATOM 532 OD1 ASP A 35 -0.127 -10.890 -6.848 1.00 0.00 O ATOM 533 OD2 ASP A 35 1.225 -12.395 -7.693 1.00 0.00 O ATOM 0 H ASP A 35 -1.282 -11.312 -4.732 1.00 0.00 H new ATOM 0 HA ASP A 35 -0.367 -14.043 -5.196 1.00 0.00 H new ATOM 0 HB2 ASP A 35 1.249 -11.507 -4.704 1.00 0.00 H new ATOM 0 HB3 ASP A 35 1.840 -13.010 -5.384 1.00 0.00 H new ATOM 538 N GLY A 36 -0.694 -13.107 -2.312 1.00 0.00 N ATOM 539 CA GLY A 36 -0.393 -13.372 -0.905 1.00 0.00 C ATOM 540 C GLY A 36 0.670 -12.436 -0.350 1.00 0.00 C ATOM 541 O GLY A 36 1.350 -12.744 0.631 1.00 0.00 O ATOM 0 H GLY A 36 -1.609 -12.693 -2.488 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -1.305 -13.271 -0.316 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -0.057 -14.403 -0.797 1.00 0.00 H new ATOM 545 N PHE A 37 0.784 -11.297 -1.002 1.00 0.00 N ATOM 546 CA PHE A 37 1.708 -10.229 -0.681 1.00 0.00 C ATOM 547 C PHE A 37 1.140 -9.371 0.451 1.00 0.00 C ATOM 548 O PHE A 37 0.306 -9.820 1.228 1.00 0.00 O ATOM 549 CB PHE A 37 1.783 -9.365 -1.938 1.00 0.00 C ATOM 550 CG PHE A 37 0.388 -9.022 -2.363 1.00 0.00 C ATOM 551 CD1 PHE A 37 -0.360 -9.918 -3.102 1.00 0.00 C ATOM 552 CD2 PHE A 37 -0.221 -7.868 -1.908 1.00 0.00 C ATOM 553 CE1 PHE A 37 -1.679 -9.676 -3.374 1.00 0.00 C ATOM 554 CE2 PHE A 37 -1.535 -7.614 -2.201 1.00 0.00 C ATOM 555 CZ PHE A 37 -2.266 -8.524 -2.924 1.00 0.00 C ATOM 0 H PHE A 37 0.204 -11.080 -1.813 1.00 0.00 H new ATOM 0 HA PHE A 37 2.677 -10.622 -0.373 1.00 0.00 H new ATOM 0 HB2 PHE A 37 2.353 -8.457 -1.740 1.00 0.00 H new ATOM 0 HB3 PHE A 37 2.301 -9.899 -2.734 1.00 0.00 H new ATOM 0 HD1 PHE A 37 0.103 -10.822 -3.470 1.00 0.00 H new ATOM 0 HD2 PHE A 37 0.343 -7.161 -1.317 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -2.255 -10.392 -3.942 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -1.996 -6.698 -1.863 1.00 0.00 H new ATOM 0 HZ PHE A 37 -3.307 -8.330 -3.138 1.00 0.00 H new ATOM 565 N LEU A 38 1.564 -8.113 0.471 1.00 0.00 N ATOM 566 CA LEU A 38 1.088 -7.118 1.427 1.00 0.00 C ATOM 567 C LEU A 38 1.438 -5.727 0.895 1.00 0.00 C ATOM 568 O LEU A 38 2.617 -5.380 0.819 1.00 0.00 O ATOM 569 CB LEU A 38 1.718 -7.355 2.794 1.00 0.00 C ATOM 570 CG LEU A 38 0.992 -8.374 3.675 1.00 0.00 C ATOM 571 CD1 LEU A 38 1.879 -8.836 4.819 1.00 0.00 C ATOM 572 CD2 LEU A 38 -0.290 -7.773 4.216 1.00 0.00 C ATOM 0 H LEU A 38 2.257 -7.750 -0.184 1.00 0.00 H new ATOM 0 HA LEU A 38 0.007 -7.198 1.545 1.00 0.00 H new ATOM 0 HB2 LEU A 38 2.746 -7.689 2.650 1.00 0.00 H new ATOM 0 HB3 LEU A 38 1.763 -6.405 3.326 1.00 0.00 H new ATOM 0 HG LEU A 38 0.749 -9.243 3.063 1.00 0.00 H new ATOM 0 HD11 LEU A 38 1.338 -9.560 5.429 1.00 0.00 H new ATOM 0 HD12 LEU A 38 2.779 -9.301 4.417 1.00 0.00 H new ATOM 0 HD13 LEU A 38 2.157 -7.979 5.433 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -0.800 -8.506 4.842 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -0.055 -6.889 4.810 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -0.938 -7.491 3.386 1.00 0.00 H new ATOM 584 N TRP A 39 0.440 -4.927 0.500 1.00 0.00 N ATOM 585 CA TRP A 39 0.742 -3.602 -0.044 1.00 0.00 C ATOM 586 C TRP A 39 0.025 -2.478 0.704 1.00 0.00 C ATOM 587 O TRP A 39 -0.947 -2.700 1.427 1.00 0.00 O ATOM 588 CB TRP A 39 0.430 -3.523 -1.559 1.00 0.00 C ATOM 589 CG TRP A 39 -1.040 -3.492 -1.928 1.00 0.00 C ATOM 590 CD1 TRP A 39 -1.852 -4.560 -2.239 1.00 0.00 C ATOM 591 CD2 TRP A 39 -1.884 -2.324 -2.046 1.00 0.00 C ATOM 592 NE1 TRP A 39 -3.118 -4.125 -2.511 1.00 0.00 N ATOM 593 CE2 TRP A 39 -3.167 -2.771 -2.400 1.00 0.00 C ATOM 594 CE3 TRP A 39 -1.686 -0.951 -1.873 1.00 0.00 C ATOM 595 CZ2 TRP A 39 -4.234 -1.907 -2.594 1.00 0.00 C ATOM 596 CZ3 TRP A 39 -2.752 -0.091 -2.071 1.00 0.00 C ATOM 597 CH2 TRP A 39 -4.009 -0.577 -2.424 1.00 0.00 C ATOM 0 H TRP A 39 -0.551 -5.164 0.545 1.00 0.00 H new ATOM 0 HA TRP A 39 1.813 -3.457 0.099 1.00 0.00 H new ATOM 0 HB2 TRP A 39 0.906 -2.629 -1.963 1.00 0.00 H new ATOM 0 HB3 TRP A 39 0.891 -4.379 -2.051 1.00 0.00 H new ATOM 0 HD1 TRP A 39 -1.534 -5.592 -2.264 1.00 0.00 H new ATOM 0 HE1 TRP A 39 -3.905 -4.724 -2.759 1.00 0.00 H new ATOM 0 HE3 TRP A 39 -0.717 -0.568 -1.589 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 -5.210 -2.278 -2.871 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 -2.607 0.972 -1.950 1.00 0.00 H new ATOM 0 HH2 TRP A 39 -4.823 0.118 -2.566 1.00 0.00 H new ATOM 608 N CYS A 40 0.527 -1.265 0.496 1.00 0.00 N ATOM 609 CA CYS A 40 -0.022 -0.048 1.096 1.00 0.00 C ATOM 610 C CYS A 40 0.218 1.091 0.107 1.00 0.00 C ATOM 611 O CYS A 40 1.070 0.962 -0.774 1.00 0.00 O ATOM 612 CB CYS A 40 0.664 0.278 2.430 1.00 0.00 C ATOM 613 SG CYS A 40 2.344 0.977 2.249 1.00 0.00 S ATOM 0 H CYS A 40 1.336 -1.094 -0.101 1.00 0.00 H new ATOM 0 HA CYS A 40 -1.084 -0.185 1.300 1.00 0.00 H new ATOM 0 HB2 CYS A 40 0.045 0.985 2.982 1.00 0.00 H new ATOM 0 HB3 CYS A 40 0.722 -0.631 3.029 1.00 0.00 H new ATOM 618 N SER A 41 -0.500 2.197 0.227 1.00 0.00 N ATOM 619 CA SER A 41 -0.290 3.303 -0.696 1.00 0.00 C ATOM 620 C SER A 41 0.523 4.413 -0.037 1.00 0.00 C ATOM 621 O SER A 41 0.627 4.480 1.189 1.00 0.00 O ATOM 622 CB SER A 41 -1.626 3.839 -1.219 1.00 0.00 C ATOM 623 OG SER A 41 -2.453 4.283 -0.165 1.00 0.00 O ATOM 0 H SER A 41 -1.217 2.352 0.936 1.00 0.00 H new ATOM 0 HA SER A 41 0.279 2.929 -1.548 1.00 0.00 H new ATOM 0 HB2 SER A 41 -1.444 4.661 -1.911 1.00 0.00 H new ATOM 0 HB3 SER A 41 -2.138 3.058 -1.780 1.00 0.00 H new ATOM 0 HG SER A 41 -2.998 3.536 0.160 1.00 0.00 H new ATOM 629 N THR A 42 1.107 5.272 -0.857 1.00 0.00 N ATOM 630 CA THR A 42 1.913 6.376 -0.360 1.00 0.00 C ATOM 631 C THR A 42 1.035 7.603 -0.151 1.00 0.00 C ATOM 632 O THR A 42 1.338 8.481 0.661 1.00 0.00 O ATOM 633 CB THR A 42 3.033 6.677 -1.356 1.00 0.00 C ATOM 634 OG1 THR A 42 3.693 5.483 -1.732 1.00 0.00 O ATOM 635 CG2 THR A 42 4.080 7.630 -0.830 1.00 0.00 C ATOM 0 H THR A 42 1.038 5.226 -1.874 1.00 0.00 H new ATOM 0 HA THR A 42 2.358 6.104 0.597 1.00 0.00 H new ATOM 0 HB THR A 42 2.539 7.151 -2.205 1.00 0.00 H new ATOM 0 HG1 THR A 42 4.406 5.691 -2.371 1.00 0.00 H new ATOM 0 HG21 THR A 42 4.840 7.793 -1.594 1.00 0.00 H new ATOM 0 HG22 THR A 42 3.611 8.581 -0.575 1.00 0.00 H new ATOM 0 HG23 THR A 42 4.545 7.205 0.059 1.00 0.00 H new ATOM 643 N THR A 43 -0.062 7.646 -0.889 1.00 0.00 N ATOM 644 CA THR A 43 -1.011 8.739 -0.803 1.00 0.00 C ATOM 645 C THR A 43 -2.269 8.274 -0.083 1.00 0.00 C ATOM 646 O THR A 43 -2.443 7.076 0.157 1.00 0.00 O ATOM 647 CB THR A 43 -1.355 9.227 -2.211 1.00 0.00 C ATOM 648 OG1 THR A 43 -1.783 8.145 -3.022 1.00 0.00 O ATOM 649 CG2 THR A 43 -0.188 9.887 -2.914 1.00 0.00 C ATOM 0 H THR A 43 -0.318 6.924 -1.563 1.00 0.00 H new ATOM 0 HA THR A 43 -0.570 9.561 -0.240 1.00 0.00 H new ATOM 0 HB THR A 43 -2.147 9.964 -2.079 1.00 0.00 H new ATOM 0 HG1 THR A 43 -1.102 7.956 -3.701 1.00 0.00 H new ATOM 0 HG21 THR A 43 -0.498 10.211 -3.908 1.00 0.00 H new ATOM 0 HG22 THR A 43 0.143 10.751 -2.338 1.00 0.00 H new ATOM 0 HG23 THR A 43 0.633 9.175 -3.004 1.00 0.00 H new ATOM 657 N TYR A 44 -3.152 9.209 0.246 1.00 0.00 N ATOM 658 CA TYR A 44 -4.393 8.859 0.916 1.00 0.00 C ATOM 659 C TYR A 44 -5.325 8.188 -0.078 1.00 0.00 C ATOM 660 O TYR A 44 -5.789 7.075 0.141 1.00 0.00 O ATOM 661 CB TYR A 44 -5.071 10.089 1.531 1.00 0.00 C ATOM 662 CG TYR A 44 -6.407 9.773 2.177 1.00 0.00 C ATOM 663 CD1 TYR A 44 -6.501 8.861 3.226 1.00 0.00 C ATOM 664 CD2 TYR A 44 -7.579 10.366 1.724 1.00 0.00 C ATOM 665 CE1 TYR A 44 -7.721 8.555 3.802 1.00 0.00 C ATOM 666 CE2 TYR A 44 -8.802 10.068 2.299 1.00 0.00 C ATOM 667 CZ TYR A 44 -8.867 9.161 3.334 1.00 0.00 C ATOM 668 OH TYR A 44 -10.086 8.852 3.902 1.00 0.00 O ATOM 0 H TYR A 44 -3.032 10.205 0.061 1.00 0.00 H new ATOM 0 HA TYR A 44 -4.163 8.173 1.731 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -4.408 10.526 2.277 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -5.218 10.841 0.756 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -5.605 8.384 3.596 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -7.535 11.072 0.908 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -7.775 7.845 4.614 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -9.702 10.544 1.938 1.00 0.00 H new ATOM 0 HH TYR A 44 -9.942 8.360 4.738 1.00 0.00 H new ATOM 678 N ASN A 45 -5.582 8.861 -1.180 1.00 0.00 N ATOM 679 CA ASN A 45 -6.444 8.314 -2.209 1.00 0.00 C ATOM 680 C ASN A 45 -5.605 7.490 -3.182 1.00 0.00 C ATOM 681 O ASN A 45 -4.899 8.041 -4.020 1.00 0.00 O ATOM 682 CB ASN A 45 -7.155 9.453 -2.951 1.00 0.00 C ATOM 683 CG ASN A 45 -8.292 9.030 -3.831 1.00 0.00 C ATOM 684 OD1 ASN A 45 -8.389 7.768 -4.169 1.00 0.00 O flip ATOM 685 ND2 ASN A 45 -9.083 9.873 -4.251 1.00 0.00 N flip ATOM 0 H ASN A 45 -5.207 9.787 -1.387 1.00 0.00 H new ATOM 0 HA ASN A 45 -7.198 7.672 -1.754 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -7.531 10.165 -2.216 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -6.422 9.981 -3.561 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -8.984 10.849 -3.972 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -9.838 9.596 -4.879 1.00 0.00 H new ATOM 692 N PHE A 46 -5.675 6.171 -3.068 1.00 0.00 N ATOM 693 CA PHE A 46 -4.904 5.291 -3.946 1.00 0.00 C ATOM 694 C PHE A 46 -5.528 5.227 -5.336 1.00 0.00 C ATOM 695 O PHE A 46 -4.833 5.109 -6.342 1.00 0.00 O ATOM 696 CB PHE A 46 -4.810 3.887 -3.343 1.00 0.00 C ATOM 697 CG PHE A 46 -4.123 2.903 -4.261 1.00 0.00 C ATOM 698 CD1 PHE A 46 -2.808 3.100 -4.665 1.00 0.00 C ATOM 699 CD2 PHE A 46 -4.801 1.795 -4.742 1.00 0.00 C ATOM 700 CE1 PHE A 46 -2.193 2.212 -5.523 1.00 0.00 C ATOM 701 CE2 PHE A 46 -4.184 0.903 -5.597 1.00 0.00 C ATOM 702 CZ PHE A 46 -2.880 1.112 -5.989 1.00 0.00 C ATOM 0 H PHE A 46 -6.253 5.686 -2.382 1.00 0.00 H new ATOM 0 HA PHE A 46 -3.899 5.702 -4.041 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -4.267 3.937 -2.399 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -5.813 3.526 -3.115 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -2.261 3.958 -4.303 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -5.825 1.626 -4.445 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -1.171 2.379 -5.830 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -4.724 0.041 -5.959 1.00 0.00 H new ATOM 0 HZ PHE A 46 -2.398 0.416 -6.659 1.00 0.00 H new ATOM 712 N GLU A 47 -6.846 5.304 -5.372 1.00 0.00 N ATOM 713 CA GLU A 47 -7.605 5.254 -6.615 1.00 0.00 C ATOM 714 C GLU A 47 -7.213 6.384 -7.568 1.00 0.00 C ATOM 715 O GLU A 47 -7.033 6.170 -8.767 1.00 0.00 O ATOM 716 CB GLU A 47 -9.090 5.355 -6.274 1.00 0.00 C ATOM 717 CG GLU A 47 -10.030 5.095 -7.432 1.00 0.00 C ATOM 718 CD GLU A 47 -11.464 5.367 -7.054 1.00 0.00 C ATOM 719 OE1 GLU A 47 -11.981 4.685 -6.151 1.00 0.00 O ATOM 720 OE2 GLU A 47 -12.062 6.289 -7.635 1.00 0.00 O ATOM 0 H GLU A 47 -7.425 5.403 -4.538 1.00 0.00 H new ATOM 0 HA GLU A 47 -7.386 4.314 -7.122 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -9.314 4.646 -5.477 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -9.290 6.351 -5.879 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -9.750 5.724 -8.277 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -9.929 4.060 -7.758 1.00 0.00 H new ATOM 727 N LYS A 48 -7.122 7.589 -7.032 1.00 0.00 N ATOM 728 CA LYS A 48 -6.800 8.763 -7.835 1.00 0.00 C ATOM 729 C LYS A 48 -5.299 8.927 -8.100 1.00 0.00 C ATOM 730 O LYS A 48 -4.902 9.202 -9.232 1.00 0.00 O ATOM 731 CB LYS A 48 -7.361 10.027 -7.148 1.00 0.00 C ATOM 732 CG LYS A 48 -6.786 11.368 -7.629 1.00 0.00 C ATOM 733 CD LYS A 48 -7.289 12.517 -6.768 1.00 0.00 C ATOM 734 CE LYS A 48 -6.813 12.381 -5.329 1.00 0.00 C ATOM 735 NZ LYS A 48 -7.302 13.490 -4.471 1.00 0.00 N ATOM 0 H LYS A 48 -7.267 7.783 -6.041 1.00 0.00 H new ATOM 0 HA LYS A 48 -7.268 8.620 -8.809 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -8.441 10.045 -7.292 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -7.184 9.942 -6.076 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -5.697 11.334 -7.596 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -7.068 11.537 -8.668 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -6.939 13.463 -7.181 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -8.378 12.542 -6.792 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -7.157 11.430 -4.922 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -5.723 12.361 -5.309 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -6.954 13.357 -3.500 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -6.953 14.396 -4.843 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -8.342 13.494 -4.468 1.00 0.00 H new ATOM 749 N ASP A 49 -4.470 8.804 -7.066 1.00 0.00 N ATOM 750 CA ASP A 49 -3.028 8.990 -7.224 1.00 0.00 C ATOM 751 C ASP A 49 -2.355 7.762 -7.831 1.00 0.00 C ATOM 752 O ASP A 49 -1.698 7.858 -8.866 1.00 0.00 O ATOM 753 CB ASP A 49 -2.386 9.349 -5.885 1.00 0.00 C ATOM 754 CG ASP A 49 -2.938 10.638 -5.305 1.00 0.00 C ATOM 755 OD1 ASP A 49 -4.136 10.679 -4.972 1.00 0.00 O ATOM 756 OD2 ASP A 49 -2.170 11.611 -5.185 1.00 0.00 O ATOM 0 H ASP A 49 -4.768 8.578 -6.117 1.00 0.00 H new ATOM 0 HA ASP A 49 -2.880 9.816 -7.920 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -2.550 8.536 -5.177 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -1.308 9.445 -6.016 1.00 0.00 H new ATOM 761 N GLY A 50 -2.540 6.607 -7.207 1.00 0.00 N ATOM 762 CA GLY A 50 -1.965 5.384 -7.739 1.00 0.00 C ATOM 763 C GLY A 50 -0.617 4.999 -7.150 1.00 0.00 C ATOM 764 O GLY A 50 -0.013 4.023 -7.593 1.00 0.00 O ATOM 0 H GLY A 50 -3.075 6.493 -6.346 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -2.666 4.567 -7.569 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -1.856 5.491 -8.818 1.00 0.00 H new ATOM 768 N LYS A 51 -0.135 5.739 -6.155 1.00 0.00 N ATOM 769 CA LYS A 51 1.151 5.412 -5.541 1.00 0.00 C ATOM 770 C LYS A 51 1.003 4.257 -4.559 1.00 0.00 C ATOM 771 O LYS A 51 0.307 4.380 -3.551 1.00 0.00 O ATOM 772 CB LYS A 51 1.757 6.622 -4.827 1.00 0.00 C ATOM 773 CG LYS A 51 2.445 7.605 -5.753 1.00 0.00 C ATOM 774 CD LYS A 51 1.480 8.595 -6.386 1.00 0.00 C ATOM 775 CE LYS A 51 2.227 9.594 -7.265 1.00 0.00 C ATOM 776 NZ LYS A 51 1.402 10.780 -7.606 1.00 0.00 N ATOM 0 H LYS A 51 -0.604 6.555 -5.762 1.00 0.00 H new ATOM 0 HA LYS A 51 1.825 5.114 -6.344 1.00 0.00 H new ATOM 0 HB2 LYS A 51 0.968 7.142 -4.283 1.00 0.00 H new ATOM 0 HB3 LYS A 51 2.477 6.271 -4.087 1.00 0.00 H new ATOM 0 HG2 LYS A 51 3.205 8.152 -5.195 1.00 0.00 H new ATOM 0 HG3 LYS A 51 2.962 7.055 -6.540 1.00 0.00 H new ATOM 0 HD2 LYS A 51 0.742 8.059 -6.983 1.00 0.00 H new ATOM 0 HD3 LYS A 51 0.934 9.127 -5.607 1.00 0.00 H new ATOM 0 HE2 LYS A 51 3.131 9.920 -6.751 1.00 0.00 H new ATOM 0 HE3 LYS A 51 2.543 9.099 -8.183 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 1.955 11.427 -8.204 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 0.551 10.475 -8.121 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 1.121 11.270 -6.733 1.00 0.00 H new ATOM 790 N TYR A 52 1.658 3.139 -4.854 1.00 0.00 N ATOM 791 CA TYR A 52 1.594 1.966 -4.003 1.00 0.00 C ATOM 792 C TYR A 52 2.955 1.307 -3.897 1.00 0.00 C ATOM 793 O TYR A 52 3.857 1.571 -4.695 1.00 0.00 O ATOM 794 CB TYR A 52 0.589 0.958 -4.567 1.00 0.00 C ATOM 795 CG TYR A 52 1.069 0.250 -5.820 1.00 0.00 C ATOM 796 CD1 TYR A 52 0.858 0.799 -7.078 1.00 0.00 C ATOM 797 CD2 TYR A 52 1.746 -0.960 -5.737 1.00 0.00 C ATOM 798 CE1 TYR A 52 1.306 0.159 -8.216 1.00 0.00 C ATOM 799 CE2 TYR A 52 2.197 -1.604 -6.868 1.00 0.00 C ATOM 800 CZ TYR A 52 1.974 -1.043 -8.107 1.00 0.00 C ATOM 801 OH TYR A 52 2.420 -1.683 -9.237 1.00 0.00 O ATOM 0 H TYR A 52 2.242 3.025 -5.683 1.00 0.00 H new ATOM 0 HA TYR A 52 1.274 2.285 -3.011 1.00 0.00 H new ATOM 0 HB2 TYR A 52 0.368 0.213 -3.802 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -0.345 1.475 -4.788 1.00 0.00 H new ATOM 0 HD1 TYR A 52 0.336 1.740 -7.167 1.00 0.00 H new ATOM 0 HD2 TYR A 52 1.922 -1.404 -4.768 1.00 0.00 H new ATOM 0 HE1 TYR A 52 1.134 0.598 -9.188 1.00 0.00 H new ATOM 0 HE2 TYR A 52 2.723 -2.544 -6.784 1.00 0.00 H new ATOM 0 HH TYR A 52 2.871 -2.516 -8.985 1.00 0.00 H new ATOM 811 N GLY A 53 3.086 0.433 -2.924 1.00 0.00 N ATOM 812 CA GLY A 53 4.317 -0.280 -2.725 1.00 0.00 C ATOM 813 C GLY A 53 4.144 -1.398 -1.734 1.00 0.00 C ATOM 814 O GLY A 53 3.140 -1.458 -1.020 1.00 0.00 O ATOM 0 H GLY A 53 2.349 0.202 -2.258 1.00 0.00 H new ATOM 0 HA2 GLY A 53 4.664 -0.684 -3.676 1.00 0.00 H new ATOM 0 HA3 GLY A 53 5.085 0.407 -2.371 1.00 0.00 H new ATOM 818 N PHE A 54 5.112 -2.288 -1.684 1.00 0.00 N ATOM 819 CA PHE A 54 5.044 -3.408 -0.769 1.00 0.00 C ATOM 820 C PHE A 54 5.750 -3.053 0.527 1.00 0.00 C ATOM 821 O PHE A 54 6.853 -2.507 0.510 1.00 0.00 O ATOM 822 CB PHE A 54 5.635 -4.650 -1.422 1.00 0.00 C ATOM 823 CG PHE A 54 5.014 -4.915 -2.756 1.00 0.00 C ATOM 824 CD1 PHE A 54 3.653 -5.147 -2.862 1.00 0.00 C ATOM 825 CD2 PHE A 54 5.777 -4.894 -3.907 1.00 0.00 C ATOM 826 CE1 PHE A 54 3.068 -5.353 -4.094 1.00 0.00 C ATOM 827 CE2 PHE A 54 5.200 -5.105 -5.142 1.00 0.00 C ATOM 828 CZ PHE A 54 3.844 -5.333 -5.236 1.00 0.00 C ATOM 0 H PHE A 54 5.951 -2.259 -2.263 1.00 0.00 H new ATOM 0 HA PHE A 54 4.004 -3.630 -0.530 1.00 0.00 H new ATOM 0 HB2 PHE A 54 6.711 -4.524 -1.539 1.00 0.00 H new ATOM 0 HB3 PHE A 54 5.484 -5.511 -0.771 1.00 0.00 H new ATOM 0 HD1 PHE A 54 3.043 -5.167 -1.971 1.00 0.00 H new ATOM 0 HD2 PHE A 54 6.839 -4.710 -3.839 1.00 0.00 H new ATOM 0 HE1 PHE A 54 2.005 -5.530 -4.165 1.00 0.00 H new ATOM 0 HE2 PHE A 54 5.810 -5.092 -6.033 1.00 0.00 H new ATOM 0 HZ PHE A 54 3.389 -5.496 -6.202 1.00 0.00 H new ATOM 838 N CYS A 55 5.088 -3.314 1.644 1.00 0.00 N ATOM 839 CA CYS A 55 5.639 -2.966 2.944 1.00 0.00 C ATOM 840 C CYS A 55 6.279 -4.159 3.673 1.00 0.00 C ATOM 841 O CYS A 55 7.498 -4.186 3.826 1.00 0.00 O ATOM 842 CB CYS A 55 4.561 -2.281 3.790 1.00 0.00 C ATOM 843 SG CYS A 55 2.856 -2.513 3.165 1.00 0.00 S ATOM 0 H CYS A 55 4.173 -3.763 1.676 1.00 0.00 H new ATOM 0 HA CYS A 55 6.459 -2.267 2.781 1.00 0.00 H new ATOM 0 HB2 CYS A 55 4.617 -2.663 4.809 1.00 0.00 H new ATOM 0 HB3 CYS A 55 4.776 -1.214 3.838 1.00 0.00 H new