USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 210 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 NoAdj-H: A 1 CYS H1 : A 1 CYS N : A 33 ASP C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 33 ASP C :(NH2R) USER MOD Single : A 1 CYS N :NH3+ 148:sc= 0.105 (180deg=-0.0641) USER MOD Single : A 4 SER OG : rot 69:sc= 0.955 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 54:sc= 1.19 USER MOD Single : A 13 LYS NZ :NH3+ -151:sc= 1.17 (180deg=0.561) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 159:sc= -0.0978 (180deg=-0.439) USER MOD Single : A 24 TYR OH : rot 169:sc= -0.187 USER MOD Single : A 26 THR OG1 : rot -60:sc= 0.636 USER MOD Single : A 27 ASN : amide:sc= -2.97! C(o=-3!,f=-8.2!) USER MOD Single : A 30 THR OG1 : rot 81:sc= 1.13 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 0.768 1.215 -6.358 1.00 0.00 N ATOM 2 CA CYS A 1 0.596 -0.224 -6.287 1.00 0.00 C ATOM 3 C CYS A 1 -0.868 -0.580 -6.474 1.00 0.00 C ATOM 4 O CYS A 1 -1.741 0.041 -5.871 1.00 0.00 O ATOM 5 CB CYS A 1 1.054 -0.780 -4.934 1.00 0.00 C ATOM 6 SG CYS A 1 2.744 -0.329 -4.432 1.00 0.00 S ATOM 0 H3 CYS A 1 1.552 1.502 -5.738 1.00 0.00 H new ATOM 0 HA CYS A 1 1.205 -0.663 -7.078 1.00 0.00 H new ATOM 0 HB2 CYS A 1 0.362 -0.435 -4.166 1.00 0.00 H new ATOM 0 HB3 CYS A 1 0.981 -1.867 -4.964 1.00 0.00 H new ATOM 11 N GLY A 2 -1.132 -1.611 -7.266 1.00 0.00 N ATOM 12 CA GLY A 2 -2.500 -2.064 -7.469 1.00 0.00 C ATOM 13 C GLY A 2 -2.976 -2.861 -6.270 1.00 0.00 C ATOM 14 O GLY A 2 -3.541 -3.944 -6.403 1.00 0.00 O ATOM 0 H GLY A 2 -0.425 -2.144 -7.773 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -3.154 -1.207 -7.627 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -2.557 -2.678 -8.368 1.00 0.00 H new ATOM 18 N GLU A 3 -2.704 -2.311 -5.099 1.00 0.00 N ATOM 19 CA GLU A 3 -3.041 -2.921 -3.832 1.00 0.00 C ATOM 20 C GLU A 3 -4.122 -2.143 -3.112 1.00 0.00 C ATOM 21 O GLU A 3 -4.326 -0.955 -3.360 1.00 0.00 O ATOM 22 CB GLU A 3 -1.805 -2.955 -2.947 1.00 0.00 C ATOM 23 CG GLU A 3 -0.842 -4.079 -3.247 1.00 0.00 C ATOM 24 CD GLU A 3 -1.335 -5.395 -2.706 1.00 0.00 C ATOM 25 OE1 GLU A 3 -2.071 -5.380 -1.698 1.00 0.00 O ATOM 26 OE2 GLU A 3 -0.937 -6.442 -3.243 1.00 0.00 O ATOM 0 H GLU A 3 -2.234 -1.411 -5.005 1.00 0.00 H new ATOM 0 HA GLU A 3 -3.407 -3.928 -4.032 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -1.277 -2.007 -3.048 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -2.122 -3.035 -1.907 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -0.700 -4.159 -4.325 1.00 0.00 H new ATOM 0 HG3 GLU A 3 0.132 -3.849 -2.814 1.00 0.00 H new ATOM 33 N SER A 4 -4.774 -2.816 -2.192 1.00 0.00 N ATOM 34 CA SER A 4 -5.813 -2.216 -1.385 1.00 0.00 C ATOM 35 C SER A 4 -5.855 -2.922 -0.037 1.00 0.00 C ATOM 36 O SER A 4 -5.846 -4.151 0.025 1.00 0.00 O ATOM 37 CB SER A 4 -7.170 -2.315 -2.089 1.00 0.00 C ATOM 38 OG SER A 4 -8.141 -1.508 -1.445 1.00 0.00 O ATOM 0 H SER A 4 -4.599 -3.798 -1.981 1.00 0.00 H new ATOM 0 HA SER A 4 -5.595 -1.158 -1.237 1.00 0.00 H new ATOM 0 HB2 SER A 4 -7.067 -2.005 -3.129 1.00 0.00 H new ATOM 0 HB3 SER A 4 -7.503 -3.353 -2.098 1.00 0.00 H new ATOM 0 HG SER A 4 -7.920 -0.562 -1.577 1.00 0.00 H new ATOM 44 N CYS A 5 -5.882 -2.154 1.042 1.00 0.00 N ATOM 45 CA CYS A 5 -5.908 -2.730 2.379 1.00 0.00 C ATOM 46 C CYS A 5 -7.311 -3.205 2.754 1.00 0.00 C ATOM 47 O CYS A 5 -7.836 -2.861 3.814 1.00 0.00 O ATOM 48 CB CYS A 5 -5.386 -1.723 3.408 1.00 0.00 C ATOM 49 SG CYS A 5 -6.269 -0.129 3.420 1.00 0.00 S ATOM 0 H CYS A 5 -5.886 -1.134 1.019 1.00 0.00 H new ATOM 0 HA CYS A 5 -5.252 -3.600 2.380 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.453 -2.169 4.400 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.330 -1.537 3.213 1.00 0.00 H new ATOM 54 N PHE A 6 -7.914 -4.008 1.884 1.00 0.00 N ATOM 55 CA PHE A 6 -9.246 -4.538 2.132 1.00 0.00 C ATOM 56 C PHE A 6 -9.215 -5.498 3.317 1.00 0.00 C ATOM 57 O PHE A 6 -10.168 -5.581 4.087 1.00 0.00 O ATOM 58 CB PHE A 6 -9.822 -5.212 0.871 1.00 0.00 C ATOM 59 CG PHE A 6 -8.913 -6.216 0.206 1.00 0.00 C ATOM 60 CD1 PHE A 6 -8.705 -7.470 0.761 1.00 0.00 C ATOM 61 CD2 PHE A 6 -8.273 -5.902 -0.982 1.00 0.00 C ATOM 62 CE1 PHE A 6 -7.876 -8.387 0.145 1.00 0.00 C ATOM 63 CE2 PHE A 6 -7.442 -6.815 -1.601 1.00 0.00 C ATOM 64 CZ PHE A 6 -7.243 -8.059 -1.037 1.00 0.00 C ATOM 0 H PHE A 6 -7.499 -4.305 1.001 1.00 0.00 H new ATOM 0 HA PHE A 6 -9.909 -3.710 2.382 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -10.753 -5.711 1.139 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -10.072 -4.437 0.147 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -9.197 -7.732 1.686 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -8.426 -4.931 -1.430 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -7.723 -9.360 0.588 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -6.948 -6.556 -2.526 1.00 0.00 H new ATOM 0 HZ PHE A 6 -6.593 -8.774 -1.520 1.00 0.00 H new ATOM 74 N LEU A 7 -8.099 -6.199 3.468 1.00 0.00 N ATOM 75 CA LEU A 7 -7.923 -7.133 4.568 1.00 0.00 C ATOM 76 C LEU A 7 -7.087 -6.479 5.666 1.00 0.00 C ATOM 77 O LEU A 7 -6.215 -7.105 6.267 1.00 0.00 O ATOM 78 CB LEU A 7 -7.253 -8.421 4.071 1.00 0.00 C ATOM 79 CG LEU A 7 -7.251 -9.586 5.066 1.00 0.00 C ATOM 80 CD1 LEU A 7 -8.671 -10.045 5.358 1.00 0.00 C ATOM 81 CD2 LEU A 7 -6.414 -10.739 4.534 1.00 0.00 C ATOM 0 H LEU A 7 -7.299 -6.137 2.838 1.00 0.00 H new ATOM 0 HA LEU A 7 -8.899 -7.395 4.977 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -7.756 -8.744 3.160 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -6.222 -8.193 3.802 1.00 0.00 H new ATOM 0 HG LEU A 7 -6.806 -9.240 5.999 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -8.647 -10.873 6.067 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -9.240 -9.219 5.784 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -9.145 -10.373 4.433 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -6.424 -11.558 5.253 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -6.829 -11.083 3.587 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -5.388 -10.403 4.380 1.00 0.00 H new ATOM 93 N GLY A 8 -7.353 -5.202 5.912 1.00 0.00 N ATOM 94 CA GLY A 8 -6.622 -4.465 6.927 1.00 0.00 C ATOM 95 C GLY A 8 -5.268 -3.976 6.446 1.00 0.00 C ATOM 96 O GLY A 8 -4.876 -2.843 6.721 1.00 0.00 O ATOM 0 H GLY A 8 -8.066 -4.660 5.424 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -7.218 -3.610 7.247 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.483 -5.102 7.801 1.00 0.00 H new ATOM 100 N THR A 9 -4.541 -4.826 5.739 1.00 0.00 N ATOM 101 CA THR A 9 -3.223 -4.473 5.239 1.00 0.00 C ATOM 102 C THR A 9 -3.033 -4.972 3.805 1.00 0.00 C ATOM 103 O THR A 9 -3.604 -5.993 3.417 1.00 0.00 O ATOM 104 CB THR A 9 -2.123 -5.061 6.150 1.00 0.00 C ATOM 105 OG1 THR A 9 -2.417 -4.749 7.518 1.00 0.00 O ATOM 106 CG2 THR A 9 -0.750 -4.508 5.793 1.00 0.00 C ATOM 0 H THR A 9 -4.844 -5.770 5.498 1.00 0.00 H new ATOM 0 HA THR A 9 -3.142 -3.386 5.243 1.00 0.00 H new ATOM 0 HB THR A 9 -2.106 -6.141 6.004 1.00 0.00 H new ATOM 0 HG1 THR A 9 -1.720 -5.123 8.096 1.00 0.00 H new ATOM 0 HG21 THR A 9 0.000 -4.943 6.453 1.00 0.00 H new ATOM 0 HG22 THR A 9 -0.514 -4.760 4.759 1.00 0.00 H new ATOM 0 HG23 THR A 9 -0.752 -3.424 5.910 1.00 0.00 H new ATOM 114 N CYS A 10 -2.238 -4.239 3.031 1.00 0.00 N ATOM 115 CA CYS A 10 -1.959 -4.589 1.642 1.00 0.00 C ATOM 116 C CYS A 10 -1.107 -5.860 1.586 1.00 0.00 C ATOM 117 O CYS A 10 -0.455 -6.218 2.569 1.00 0.00 O ATOM 118 CB CYS A 10 -1.232 -3.432 0.947 1.00 0.00 C ATOM 119 SG CYS A 10 -1.749 -1.774 1.522 1.00 0.00 S ATOM 0 H CYS A 10 -1.771 -3.389 3.347 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.900 -4.773 1.124 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -0.159 -3.542 1.107 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.403 -3.502 -0.127 1.00 0.00 H new ATOM 124 N TYR A 11 -1.118 -6.538 0.447 1.00 0.00 N ATOM 125 CA TYR A 11 -0.354 -7.768 0.281 1.00 0.00 C ATOM 126 C TYR A 11 1.066 -7.478 -0.195 1.00 0.00 C ATOM 127 O TYR A 11 2.026 -8.082 0.288 1.00 0.00 O ATOM 128 CB TYR A 11 -1.047 -8.705 -0.714 1.00 0.00 C ATOM 129 CG TYR A 11 -2.283 -9.397 -0.172 1.00 0.00 C ATOM 130 CD1 TYR A 11 -3.276 -8.690 0.497 1.00 0.00 C ATOM 131 CD2 TYR A 11 -2.453 -10.765 -0.336 1.00 0.00 C ATOM 132 CE1 TYR A 11 -4.400 -9.328 0.988 1.00 0.00 C ATOM 133 CE2 TYR A 11 -3.574 -11.411 0.151 1.00 0.00 C ATOM 134 CZ TYR A 11 -4.543 -10.688 0.812 1.00 0.00 C ATOM 135 OH TYR A 11 -5.659 -11.328 1.300 1.00 0.00 O ATOM 0 H TYR A 11 -1.648 -6.257 -0.378 1.00 0.00 H new ATOM 0 HA TYR A 11 -0.302 -8.254 1.255 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -1.325 -8.133 -1.599 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -0.334 -9.463 -1.036 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -3.167 -7.624 0.635 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -1.696 -11.335 -0.854 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -5.162 -8.764 1.506 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -3.690 -12.476 0.014 1.00 0.00 H new ATOM 0 HH TYR A 11 -5.605 -12.284 1.091 1.00 0.00 H new ATOM 145 N THR A 12 1.201 -6.561 -1.144 1.00 0.00 N ATOM 146 CA THR A 12 2.510 -6.218 -1.671 1.00 0.00 C ATOM 147 C THR A 12 3.317 -5.421 -0.646 1.00 0.00 C ATOM 148 O THR A 12 3.044 -4.243 -0.387 1.00 0.00 O ATOM 149 CB THR A 12 2.398 -5.428 -2.992 1.00 0.00 C ATOM 150 OG1 THR A 12 1.645 -6.186 -3.949 1.00 0.00 O ATOM 151 CG2 THR A 12 3.778 -5.131 -3.563 1.00 0.00 C ATOM 0 H THR A 12 0.425 -6.046 -1.560 1.00 0.00 H new ATOM 0 HA THR A 12 3.033 -7.152 -1.879 1.00 0.00 H new ATOM 0 HB THR A 12 1.892 -4.485 -2.784 1.00 0.00 H new ATOM 0 HG1 THR A 12 0.786 -6.446 -3.557 1.00 0.00 H new ATOM 0 HG21 THR A 12 3.674 -4.574 -4.494 1.00 0.00 H new ATOM 0 HG22 THR A 12 4.348 -4.539 -2.847 1.00 0.00 H new ATOM 0 HG23 THR A 12 4.301 -6.068 -3.757 1.00 0.00 H new ATOM 159 N LYS A 13 4.307 -6.087 -0.059 1.00 0.00 N ATOM 160 CA LYS A 13 5.167 -5.480 0.950 1.00 0.00 C ATOM 161 C LYS A 13 5.852 -4.232 0.419 1.00 0.00 C ATOM 162 O LYS A 13 6.491 -4.251 -0.638 1.00 0.00 O ATOM 163 CB LYS A 13 6.219 -6.486 1.428 1.00 0.00 C ATOM 164 CG LYS A 13 6.888 -7.250 0.293 1.00 0.00 C ATOM 165 CD LYS A 13 8.373 -7.459 0.544 1.00 0.00 C ATOM 166 CE LYS A 13 9.144 -6.147 0.465 1.00 0.00 C ATOM 167 NZ LYS A 13 8.966 -5.476 -0.855 1.00 0.00 N ATOM 0 H LYS A 13 4.535 -7.059 -0.269 1.00 0.00 H new ATOM 0 HA LYS A 13 4.536 -5.190 1.790 1.00 0.00 H new ATOM 0 HB2 LYS A 13 6.982 -5.958 1.999 1.00 0.00 H new ATOM 0 HB3 LYS A 13 5.748 -7.197 2.106 1.00 0.00 H new ATOM 0 HG2 LYS A 13 6.401 -8.218 0.171 1.00 0.00 H new ATOM 0 HG3 LYS A 13 6.751 -6.705 -0.641 1.00 0.00 H new ATOM 0 HD2 LYS A 13 8.517 -7.908 1.527 1.00 0.00 H new ATOM 0 HD3 LYS A 13 8.771 -8.161 -0.189 1.00 0.00 H new ATOM 0 HE2 LYS A 13 8.808 -5.480 1.259 1.00 0.00 H new ATOM 0 HE3 LYS A 13 10.204 -6.338 0.635 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 9.812 -4.912 -1.074 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 8.828 -6.195 -1.594 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 8.134 -4.853 -0.818 1.00 0.00 H new ATOM 181 N GLY A 14 5.711 -3.149 1.161 1.00 0.00 N ATOM 182 CA GLY A 14 6.298 -1.892 0.763 1.00 0.00 C ATOM 183 C GLY A 14 5.227 -0.905 0.374 1.00 0.00 C ATOM 184 O GLY A 14 5.400 0.306 0.511 1.00 0.00 O ATOM 0 H GLY A 14 5.195 -3.119 2.040 1.00 0.00 H new ATOM 0 HA2 GLY A 14 6.893 -1.487 1.582 1.00 0.00 H new ATOM 0 HA3 GLY A 14 6.976 -2.051 -0.076 1.00 0.00 H new ATOM 188 N CYS A 15 4.110 -1.438 -0.101 1.00 0.00 N ATOM 189 CA CYS A 15 2.984 -0.616 -0.507 1.00 0.00 C ATOM 190 C CYS A 15 2.108 -0.303 0.704 1.00 0.00 C ATOM 191 O CYS A 15 1.579 -1.207 1.350 1.00 0.00 O ATOM 192 CB CYS A 15 2.191 -1.330 -1.607 1.00 0.00 C ATOM 193 SG CYS A 15 3.205 -1.757 -3.063 1.00 0.00 S ATOM 0 H CYS A 15 3.961 -2.441 -0.214 1.00 0.00 H new ATOM 0 HA CYS A 15 3.345 0.329 -0.913 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.753 -2.240 -1.198 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.365 -0.693 -1.922 1.00 0.00 H new ATOM 198 N SER A 16 1.974 0.979 1.017 1.00 0.00 N ATOM 199 CA SER A 16 1.184 1.413 2.158 1.00 0.00 C ATOM 200 C SER A 16 -0.162 1.954 1.702 1.00 0.00 C ATOM 201 O SER A 16 -0.232 2.754 0.773 1.00 0.00 O ATOM 202 CB SER A 16 1.952 2.478 2.939 1.00 0.00 C ATOM 203 OG SER A 16 3.242 2.007 3.285 1.00 0.00 O ATOM 0 H SER A 16 2.406 1.740 0.492 1.00 0.00 H new ATOM 0 HA SER A 16 1.002 0.557 2.808 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.038 3.385 2.340 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.401 2.743 3.841 1.00 0.00 H new ATOM 0 HG SER A 16 3.721 2.702 3.783 1.00 0.00 H new ATOM 209 N CYS A 17 -1.223 1.501 2.349 1.00 0.00 N ATOM 210 CA CYS A 17 -2.576 1.924 2.008 1.00 0.00 C ATOM 211 C CYS A 17 -2.757 3.421 2.238 1.00 0.00 C ATOM 212 O CYS A 17 -2.243 3.975 3.211 1.00 0.00 O ATOM 213 CB CYS A 17 -3.589 1.139 2.841 1.00 0.00 C ATOM 214 SG CYS A 17 -5.242 1.006 2.088 1.00 0.00 S ATOM 0 H CYS A 17 -1.175 0.835 3.120 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.743 1.722 0.950 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.200 0.135 3.013 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.685 1.615 3.817 1.00 0.00 H new ATOM 219 N GLY A 18 -3.479 4.067 1.336 1.00 0.00 N ATOM 220 CA GLY A 18 -3.711 5.487 1.448 1.00 0.00 C ATOM 221 C GLY A 18 -5.013 5.909 0.791 1.00 0.00 C ATOM 222 O GLY A 18 -5.943 5.098 0.686 1.00 0.00 O ATOM 0 H GLY A 18 -3.911 3.627 0.523 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -3.729 5.768 2.501 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -2.883 6.026 0.988 1.00 0.00 H new ATOM 226 N GLU A 19 -5.072 7.176 0.363 1.00 0.00 N ATOM 227 CA GLU A 19 -6.257 7.759 -0.272 1.00 0.00 C ATOM 228 C GLU A 19 -6.901 6.823 -1.293 1.00 0.00 C ATOM 229 O GLU A 19 -6.210 6.095 -2.012 1.00 0.00 O ATOM 230 CB GLU A 19 -5.901 9.093 -0.934 1.00 0.00 C ATOM 231 CG GLU A 19 -7.119 9.862 -1.414 1.00 0.00 C ATOM 232 CD GLU A 19 -8.162 10.003 -0.323 1.00 0.00 C ATOM 233 OE1 GLU A 19 -7.922 10.766 0.631 1.00 0.00 O ATOM 234 OE2 GLU A 19 -9.200 9.313 -0.406 1.00 0.00 O ATOM 0 H GLU A 19 -4.293 7.829 0.449 1.00 0.00 H new ATOM 0 HA GLU A 19 -6.990 7.924 0.518 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -5.347 9.708 -0.225 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -5.239 8.907 -1.780 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -6.813 10.851 -1.755 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -7.557 9.351 -2.271 1.00 0.00 H new ATOM 241 N TRP A 20 -8.238 6.855 -1.330 1.00 0.00 N ATOM 242 CA TRP A 20 -9.037 6.026 -2.231 1.00 0.00 C ATOM 243 C TRP A 20 -8.817 4.544 -1.917 1.00 0.00 C ATOM 244 O TRP A 20 -9.066 3.670 -2.748 1.00 0.00 O ATOM 245 CB TRP A 20 -8.690 6.340 -3.697 1.00 0.00 C ATOM 246 CG TRP A 20 -9.679 5.803 -4.691 1.00 0.00 C ATOM 247 CD1 TRP A 20 -9.402 5.036 -5.784 1.00 0.00 C ATOM 248 CD2 TRP A 20 -11.099 6.003 -4.689 1.00 0.00 C ATOM 249 NE1 TRP A 20 -10.561 4.739 -6.459 1.00 0.00 N ATOM 250 CE2 TRP A 20 -11.617 5.321 -5.807 1.00 0.00 C ATOM 251 CE3 TRP A 20 -11.984 6.687 -3.850 1.00 0.00 C ATOM 252 CZ2 TRP A 20 -12.977 5.306 -6.107 1.00 0.00 C ATOM 253 CZ3 TRP A 20 -13.333 6.671 -4.148 1.00 0.00 C ATOM 254 CH2 TRP A 20 -13.818 5.985 -5.268 1.00 0.00 C ATOM 0 H TRP A 20 -8.797 7.462 -0.730 1.00 0.00 H new ATOM 0 HA TRP A 20 -10.092 6.253 -2.080 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -8.620 7.421 -3.819 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -7.706 5.929 -3.922 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -8.415 4.710 -6.076 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -10.625 4.177 -7.308 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -11.619 7.219 -2.984 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -13.354 4.778 -6.970 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 -14.025 7.196 -3.506 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -14.878 5.992 -5.474 1.00 0.00 H new ATOM 265 N LYS A 21 -8.336 4.281 -0.698 1.00 0.00 N ATOM 266 CA LYS A 21 -8.052 2.926 -0.236 1.00 0.00 C ATOM 267 C LYS A 21 -7.046 2.265 -1.180 1.00 0.00 C ATOM 268 O LYS A 21 -7.157 1.081 -1.509 1.00 0.00 O ATOM 269 CB LYS A 21 -9.348 2.103 -0.151 1.00 0.00 C ATOM 270 CG LYS A 21 -9.212 0.818 0.655 1.00 0.00 C ATOM 271 CD LYS A 21 -9.010 1.103 2.135 1.00 0.00 C ATOM 272 CE LYS A 21 -10.309 1.499 2.813 1.00 0.00 C ATOM 273 NZ LYS A 21 -11.291 0.381 2.817 1.00 0.00 N ATOM 0 H LYS A 21 -8.134 5.003 -0.007 1.00 0.00 H new ATOM 0 HA LYS A 21 -7.620 2.970 0.764 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -10.129 2.719 0.295 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -9.675 1.854 -1.160 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -10.105 0.207 0.520 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -8.370 0.239 0.277 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -8.600 0.219 2.623 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -8.278 1.902 2.255 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -10.105 1.808 3.838 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -10.739 2.359 2.301 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -11.995 0.540 3.565 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -11.770 0.336 1.895 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -10.795 -0.516 2.994 1.00 0.00 H new ATOM 287 N LEU A 22 -6.079 3.052 -1.632 1.00 0.00 N ATOM 288 CA LEU A 22 -5.070 2.562 -2.564 1.00 0.00 C ATOM 289 C LEU A 22 -3.695 2.531 -1.911 1.00 0.00 C ATOM 290 O LEU A 22 -3.278 3.503 -1.286 1.00 0.00 O ATOM 291 CB LEU A 22 -5.047 3.453 -3.811 1.00 0.00 C ATOM 292 CG LEU A 22 -4.159 2.965 -4.956 1.00 0.00 C ATOM 293 CD1 LEU A 22 -4.666 1.638 -5.500 1.00 0.00 C ATOM 294 CD2 LEU A 22 -4.107 4.009 -6.060 1.00 0.00 C ATOM 0 H LEU A 22 -5.971 4.032 -1.369 1.00 0.00 H new ATOM 0 HA LEU A 22 -5.327 1.543 -2.853 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -6.067 3.553 -4.183 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -4.716 4.449 -3.518 1.00 0.00 H new ATOM 0 HG LEU A 22 -3.150 2.812 -4.572 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -4.020 1.308 -6.314 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -4.658 0.892 -4.705 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -5.683 1.762 -5.871 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -3.472 3.651 -6.870 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -5.113 4.188 -6.440 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -3.699 4.938 -5.663 1.00 0.00 H new ATOM 306 N CYS A 23 -2.996 1.414 -2.048 1.00 0.00 N ATOM 307 CA CYS A 23 -1.670 1.275 -1.458 1.00 0.00 C ATOM 308 C CYS A 23 -0.578 1.762 -2.414 1.00 0.00 C ATOM 309 O CYS A 23 -0.607 1.480 -3.613 1.00 0.00 O ATOM 310 CB CYS A 23 -1.402 -0.178 -1.061 1.00 0.00 C ATOM 311 SG CYS A 23 -2.722 -0.951 -0.062 1.00 0.00 S ATOM 0 H CYS A 23 -3.321 0.594 -2.560 1.00 0.00 H new ATOM 0 HA CYS A 23 -1.646 1.898 -0.564 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -1.258 -0.767 -1.967 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.468 -0.221 -0.501 1.00 0.00 H new ATOM 316 N TYR A 24 0.394 2.476 -1.865 1.00 0.00 N ATOM 317 CA TYR A 24 1.507 2.993 -2.642 1.00 0.00 C ATOM 318 C TYR A 24 2.819 2.688 -1.931 1.00 0.00 C ATOM 319 O TYR A 24 2.937 2.863 -0.719 1.00 0.00 O ATOM 320 CB TYR A 24 1.347 4.503 -2.888 1.00 0.00 C ATOM 321 CG TYR A 24 0.745 5.269 -1.725 1.00 0.00 C ATOM 322 CD1 TYR A 24 1.420 5.402 -0.517 1.00 0.00 C ATOM 323 CD2 TYR A 24 -0.511 5.854 -1.839 1.00 0.00 C ATOM 324 CE1 TYR A 24 0.863 6.095 0.540 1.00 0.00 C ATOM 325 CE2 TYR A 24 -1.073 6.549 -0.785 1.00 0.00 C ATOM 326 CZ TYR A 24 -0.383 6.666 0.401 1.00 0.00 C ATOM 327 OH TYR A 24 -0.943 7.355 1.454 1.00 0.00 O ATOM 0 H TYR A 24 0.432 2.711 -0.873 1.00 0.00 H new ATOM 0 HA TYR A 24 1.517 2.501 -3.615 1.00 0.00 H new ATOM 0 HB2 TYR A 24 2.325 4.926 -3.119 1.00 0.00 H new ATOM 0 HB3 TYR A 24 0.720 4.651 -3.767 1.00 0.00 H new ATOM 0 HD1 TYR A 24 2.397 4.956 -0.403 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -1.057 5.764 -2.767 1.00 0.00 H new ATOM 0 HE1 TYR A 24 1.402 6.189 1.471 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -2.049 6.999 -0.891 1.00 0.00 H new ATOM 0 HH TYR A 24 -1.736 7.840 1.143 1.00 0.00 H new ATOM 337 N GLY A 25 3.786 2.206 -2.687 1.00 0.00 N ATOM 338 CA GLY A 25 5.073 1.857 -2.130 1.00 0.00 C ATOM 339 C GLY A 25 5.846 3.061 -1.647 1.00 0.00 C ATOM 340 O GLY A 25 5.795 4.125 -2.263 1.00 0.00 O ATOM 0 H GLY A 25 3.702 2.048 -3.691 1.00 0.00 H new ATOM 0 HA2 GLY A 25 4.929 1.166 -1.300 1.00 0.00 H new ATOM 0 HA3 GLY A 25 5.660 1.332 -2.884 1.00 0.00 H new ATOM 344 N THR A 26 6.551 2.885 -0.540 1.00 0.00 N ATOM 345 CA THR A 26 7.343 3.952 0.049 1.00 0.00 C ATOM 346 C THR A 26 8.542 3.372 0.799 1.00 0.00 C ATOM 347 O THR A 26 8.684 3.524 2.016 1.00 0.00 O ATOM 348 CB THR A 26 6.480 4.844 0.982 1.00 0.00 C ATOM 349 OG1 THR A 26 7.301 5.785 1.686 1.00 0.00 O ATOM 350 CG2 THR A 26 5.689 4.005 1.978 1.00 0.00 C ATOM 0 H THR A 26 6.590 2.004 -0.028 1.00 0.00 H new ATOM 0 HA THR A 26 7.714 4.585 -0.757 1.00 0.00 H new ATOM 0 HB THR A 26 5.775 5.387 0.352 1.00 0.00 H new ATOM 0 HG1 THR A 26 7.962 5.303 2.225 1.00 0.00 H new ATOM 0 HG21 THR A 26 5.096 4.660 2.616 1.00 0.00 H new ATOM 0 HG22 THR A 26 5.027 3.328 1.438 1.00 0.00 H new ATOM 0 HG23 THR A 26 6.377 3.426 2.593 1.00 0.00 H new ATOM 358 N ASN A 27 9.417 2.700 0.066 1.00 0.00 N ATOM 359 CA ASN A 27 10.598 2.106 0.684 1.00 0.00 C ATOM 360 C ASN A 27 11.761 3.091 0.682 1.00 0.00 C ATOM 361 O ASN A 27 12.278 3.465 -0.370 1.00 0.00 O ATOM 362 CB ASN A 27 10.999 0.787 0.000 1.00 0.00 C ATOM 363 CG ASN A 27 11.467 0.963 -1.431 1.00 0.00 C ATOM 364 OD1 ASN A 27 10.728 1.446 -2.277 1.00 0.00 O ATOM 365 ND2 ASN A 27 12.701 0.570 -1.710 1.00 0.00 N ATOM 0 H ASN A 27 9.337 2.552 -0.940 1.00 0.00 H new ATOM 0 HA ASN A 27 10.343 1.873 1.718 1.00 0.00 H new ATOM 0 HB2 ASN A 27 11.794 0.315 0.578 1.00 0.00 H new ATOM 0 HB3 ASN A 27 10.147 0.107 0.014 1.00 0.00 H new ATOM 0 HD21 ASN A 27 13.065 0.666 -2.658 1.00 0.00 H new ATOM 0 HD22 ASN A 27 13.287 0.172 -0.977 1.00 0.00 H new ATOM 372 N GLY A 28 12.158 3.518 1.875 1.00 0.00 N ATOM 373 CA GLY A 28 13.252 4.464 2.011 1.00 0.00 C ATOM 374 C GLY A 28 13.027 5.741 1.222 1.00 0.00 C ATOM 375 O GLY A 28 13.972 6.325 0.700 1.00 0.00 O ATOM 0 H GLY A 28 11.739 3.224 2.757 1.00 0.00 H new ATOM 0 HA2 GLY A 28 13.383 4.712 3.064 1.00 0.00 H new ATOM 0 HA3 GLY A 28 14.177 3.994 1.676 1.00 0.00 H new ATOM 379 N GLY A 29 11.774 6.171 1.138 1.00 0.00 N ATOM 380 CA GLY A 29 11.460 7.383 0.407 1.00 0.00 C ATOM 381 C GLY A 29 11.032 7.119 -1.026 1.00 0.00 C ATOM 382 O GLY A 29 10.482 8.005 -1.680 1.00 0.00 O ATOM 0 H GLY A 29 10.972 5.704 1.562 1.00 0.00 H new ATOM 0 HA2 GLY A 29 10.664 7.917 0.925 1.00 0.00 H new ATOM 0 HA3 GLY A 29 12.333 8.036 0.405 1.00 0.00 H new ATOM 386 N THR A 30 11.275 5.910 -1.521 1.00 0.00 N ATOM 387 CA THR A 30 10.897 5.569 -2.884 1.00 0.00 C ATOM 388 C THR A 30 9.393 5.352 -2.961 1.00 0.00 C ATOM 389 O THR A 30 8.862 4.411 -2.366 1.00 0.00 O ATOM 390 CB THR A 30 11.612 4.303 -3.374 1.00 0.00 C ATOM 391 OG1 THR A 30 12.962 4.283 -2.888 1.00 0.00 O ATOM 392 CG2 THR A 30 11.620 4.239 -4.895 1.00 0.00 C ATOM 0 H THR A 30 11.728 5.157 -1.003 1.00 0.00 H new ATOM 0 HA THR A 30 11.194 6.399 -3.525 1.00 0.00 H new ATOM 0 HB THR A 30 11.072 3.438 -2.990 1.00 0.00 H new ATOM 0 HG1 THR A 30 12.972 3.958 -1.963 1.00 0.00 H new ATOM 0 HG21 THR A 30 12.132 3.333 -5.218 1.00 0.00 H new ATOM 0 HG22 THR A 30 10.594 4.227 -5.264 1.00 0.00 H new ATOM 0 HG23 THR A 30 12.139 5.111 -5.293 1.00 0.00 H new ATOM 400 N ILE A 31 8.724 6.240 -3.680 1.00 0.00 N ATOM 401 CA ILE A 31 7.277 6.186 -3.836 1.00 0.00 C ATOM 402 C ILE A 31 6.890 5.632 -5.203 1.00 0.00 C ATOM 403 O ILE A 31 7.452 6.028 -6.225 1.00 0.00 O ATOM 404 CB ILE A 31 6.642 7.589 -3.675 1.00 0.00 C ATOM 405 CG1 ILE A 31 7.138 8.272 -2.395 1.00 0.00 C ATOM 406 CG2 ILE A 31 5.120 7.493 -3.670 1.00 0.00 C ATOM 407 CD1 ILE A 31 6.735 7.560 -1.121 1.00 0.00 C ATOM 0 H ILE A 31 9.167 7.017 -4.171 1.00 0.00 H new ATOM 0 HA ILE A 31 6.901 5.525 -3.055 1.00 0.00 H new ATOM 0 HB ILE A 31 6.949 8.196 -4.527 1.00 0.00 H new ATOM 0 HG12 ILE A 31 8.225 8.343 -2.431 1.00 0.00 H new ATOM 0 HG13 ILE A 31 6.753 9.291 -2.367 1.00 0.00 H new ATOM 0 HG21 ILE A 31 4.693 8.489 -3.556 1.00 0.00 H new ATOM 0 HG22 ILE A 31 4.780 7.058 -4.610 1.00 0.00 H new ATOM 0 HG23 ILE A 31 4.798 6.863 -2.841 1.00 0.00 H new ATOM 0 HD11 ILE A 31 7.124 8.105 -0.261 1.00 0.00 H new ATOM 0 HD12 ILE A 31 5.648 7.512 -1.059 1.00 0.00 H new ATOM 0 HD13 ILE A 31 7.143 6.549 -1.124 1.00 0.00 H new ATOM 419 N PHE A 32 5.914 4.734 -5.214 1.00 0.00 N ATOM 420 CA PHE A 32 5.424 4.132 -6.449 1.00 0.00 C ATOM 421 C PHE A 32 4.030 3.558 -6.230 1.00 0.00 C ATOM 422 O PHE A 32 3.751 2.969 -5.193 1.00 0.00 O ATOM 423 CB PHE A 32 6.390 3.055 -6.971 1.00 0.00 C ATOM 424 CG PHE A 32 6.975 2.175 -5.900 1.00 0.00 C ATOM 425 CD1 PHE A 32 6.257 1.113 -5.374 1.00 0.00 C ATOM 426 CD2 PHE A 32 8.251 2.417 -5.427 1.00 0.00 C ATOM 427 CE1 PHE A 32 6.806 0.312 -4.389 1.00 0.00 C ATOM 428 CE2 PHE A 32 8.800 1.625 -4.444 1.00 0.00 C ATOM 429 CZ PHE A 32 8.080 0.572 -3.922 1.00 0.00 C ATOM 0 H PHE A 32 5.441 4.403 -4.373 1.00 0.00 H new ATOM 0 HA PHE A 32 5.367 4.909 -7.211 1.00 0.00 H new ATOM 0 HB2 PHE A 32 5.863 2.429 -7.691 1.00 0.00 H new ATOM 0 HB3 PHE A 32 7.203 3.543 -7.508 1.00 0.00 H new ATOM 0 HD1 PHE A 32 5.260 0.909 -5.736 1.00 0.00 H new ATOM 0 HD2 PHE A 32 8.824 3.237 -5.833 1.00 0.00 H new ATOM 0 HE1 PHE A 32 6.240 -0.515 -3.986 1.00 0.00 H new ATOM 0 HE2 PHE A 32 9.797 1.829 -4.081 1.00 0.00 H new ATOM 0 HZ PHE A 32 8.511 -0.048 -3.150 1.00 0.00 H new ATOM 439 N ASP A 33 3.157 3.762 -7.201 1.00 0.00 N ATOM 440 CA ASP A 33 1.779 3.285 -7.116 1.00 0.00 C ATOM 441 C ASP A 33 1.716 1.762 -7.109 1.00 0.00 C ATOM 442 O ASP A 33 2.505 1.095 -7.784 1.00 0.00 O ATOM 443 CB ASP A 33 0.959 3.840 -8.284 1.00 0.00 C ATOM 444 CG ASP A 33 -0.447 3.275 -8.322 1.00 0.00 C ATOM 445 OD1 ASP A 33 -1.161 3.402 -7.308 1.00 0.00 O ATOM 446 OD2 ASP A 33 -0.832 2.708 -9.366 1.00 0.00 O ATOM 0 H ASP A 33 3.376 4.258 -8.065 1.00 0.00 H new ATOM 0 HA ASP A 33 1.357 3.642 -6.176 1.00 0.00 H new ATOM 0 HB2 ASP A 33 0.909 4.926 -8.206 1.00 0.00 H new ATOM 0 HB3 ASP A 33 1.465 3.611 -9.222 1.00 0.00 H new