USER MOD reduce.3.24.130724 H: found=0, std=0, add=230, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 232 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 28 THR OG1 : rot 152:sc= 1.53 USER MOD Set 1.2: A 32 LYS NZ :NH3+ 179:sc= -0.162 (180deg=-0.163) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=-0.076) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00768) USER MOD Single : A 19 SER OG : rot -90:sc= 0.0708 USER MOD Single : A 20 SER OG : rot 25:sc= 0.841 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 16 N CYS A 2 3.612 -1.561 0.038 1.00 0.00 N ATOM 17 CA CYS A 2 4.340 -2.820 -0.061 1.00 0.00 C ATOM 18 C CYS A 2 4.028 -3.724 1.128 1.00 0.00 C ATOM 19 O CYS A 2 3.675 -3.248 2.208 1.00 0.00 O ATOM 20 CB CYS A 2 5.845 -2.559 -0.136 1.00 0.00 C ATOM 21 SG CYS A 2 6.447 -1.327 1.064 1.00 0.00 S ATOM 0 HA CYS A 2 4.020 -3.325 -0.973 1.00 0.00 H new ATOM 0 HB2 CYS A 2 6.374 -3.498 0.027 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.095 -2.223 -1.142 1.00 0.00 H new ATOM 26 N LEU A 3 4.160 -5.029 0.922 1.00 0.00 N ATOM 27 CA LEU A 3 3.892 -6.001 1.977 1.00 0.00 C ATOM 28 C LEU A 3 4.856 -5.815 3.145 1.00 0.00 C ATOM 29 O LEU A 3 5.956 -6.367 3.148 1.00 0.00 O ATOM 30 CB LEU A 3 4.007 -7.424 1.428 1.00 0.00 C ATOM 31 CG LEU A 3 5.237 -7.714 0.566 1.00 0.00 C ATOM 32 CD1 LEU A 3 6.228 -8.581 1.326 1.00 0.00 C ATOM 33 CD2 LEU A 3 4.828 -8.384 -0.737 1.00 0.00 C ATOM 0 H LEU A 3 4.451 -5.439 0.035 1.00 0.00 H new ATOM 0 HA LEU A 3 2.876 -5.839 2.338 1.00 0.00 H new ATOM 0 HB2 LEU A 3 4.006 -8.118 2.269 1.00 0.00 H new ATOM 0 HB3 LEU A 3 3.116 -7.637 0.838 1.00 0.00 H new ATOM 0 HG LEU A 3 5.722 -6.768 0.328 1.00 0.00 H new ATOM 0 HD11 LEU A 3 7.097 -8.777 0.697 1.00 0.00 H new ATOM 0 HD12 LEU A 3 6.545 -8.063 2.231 1.00 0.00 H new ATOM 0 HD13 LEU A 3 5.754 -9.525 1.595 1.00 0.00 H new ATOM 0 HD21 LEU A 3 5.715 -8.583 -1.338 1.00 0.00 H new ATOM 0 HD22 LEU A 3 4.319 -9.323 -0.519 1.00 0.00 H new ATOM 0 HD23 LEU A 3 4.156 -7.727 -1.289 1.00 0.00 H new ATOM 45 N GLU A 4 4.433 -5.038 4.137 1.00 0.00 N ATOM 46 CA GLU A 4 5.258 -4.781 5.311 1.00 0.00 C ATOM 47 C GLU A 4 4.980 -5.808 6.406 1.00 0.00 C ATOM 48 O GLU A 4 5.458 -6.941 6.344 1.00 0.00 O ATOM 49 CB GLU A 4 5.002 -3.370 5.844 1.00 0.00 C ATOM 50 CG GLU A 4 5.685 -2.281 5.034 1.00 0.00 C ATOM 51 CD GLU A 4 5.463 -0.897 5.614 1.00 0.00 C ATOM 52 OE1 GLU A 4 5.048 -0.806 6.788 1.00 0.00 O ATOM 53 OE2 GLU A 4 5.706 0.094 4.894 1.00 0.00 O ATOM 0 H GLU A 4 3.524 -4.576 4.151 1.00 0.00 H new ATOM 0 HA GLU A 4 6.303 -4.865 5.014 1.00 0.00 H new ATOM 0 HB2 GLU A 4 3.928 -3.184 5.855 1.00 0.00 H new ATOM 0 HB3 GLU A 4 5.346 -3.313 6.877 1.00 0.00 H new ATOM 0 HG2 GLU A 4 6.755 -2.484 4.988 1.00 0.00 H new ATOM 0 HG3 GLU A 4 5.311 -2.306 4.010 1.00 0.00 H new ATOM 60 N ILE A 5 4.207 -5.402 7.407 1.00 0.00 N ATOM 61 CA ILE A 5 3.865 -6.286 8.514 1.00 0.00 C ATOM 62 C ILE A 5 2.583 -7.059 8.226 1.00 0.00 C ATOM 63 O ILE A 5 1.633 -6.518 7.658 1.00 0.00 O ATOM 64 CB ILE A 5 3.693 -5.501 9.828 1.00 0.00 C ATOM 65 CG1 ILE A 5 3.591 -6.464 11.013 1.00 0.00 C ATOM 66 CG2 ILE A 5 2.463 -4.610 9.756 1.00 0.00 C ATOM 67 CD1 ILE A 5 4.914 -6.715 11.704 1.00 0.00 C ATOM 0 H ILE A 5 3.806 -4.467 7.474 1.00 0.00 H new ATOM 0 HA ILE A 5 4.692 -6.988 8.624 1.00 0.00 H new ATOM 0 HB ILE A 5 4.568 -4.868 9.972 1.00 0.00 H new ATOM 0 HG12 ILE A 5 2.883 -6.062 11.737 1.00 0.00 H new ATOM 0 HG13 ILE A 5 3.186 -7.414 10.665 1.00 0.00 H new ATOM 0 HG21 ILE A 5 2.355 -4.062 10.692 1.00 0.00 H new ATOM 0 HG22 ILE A 5 2.573 -3.904 8.933 1.00 0.00 H new ATOM 0 HG23 ILE A 5 1.578 -5.224 9.591 1.00 0.00 H new ATOM 0 HD11 ILE A 5 4.766 -7.406 12.534 1.00 0.00 H new ATOM 0 HD12 ILE A 5 5.619 -7.146 10.994 1.00 0.00 H new ATOM 0 HD13 ILE A 5 5.311 -5.773 12.083 1.00 0.00 H new ATOM 79 N PHE A 6 2.562 -8.328 8.621 1.00 0.00 N ATOM 80 CA PHE A 6 1.395 -9.176 8.406 1.00 0.00 C ATOM 81 C PHE A 6 1.010 -9.207 6.930 1.00 0.00 C ATOM 82 O PHE A 6 -0.106 -9.586 6.575 1.00 0.00 O ATOM 83 CB PHE A 6 0.215 -8.678 9.242 1.00 0.00 C ATOM 84 CG PHE A 6 0.514 -8.592 10.711 1.00 0.00 C ATOM 85 CD1 PHE A 6 0.755 -9.739 11.451 1.00 0.00 C ATOM 86 CD2 PHE A 6 0.555 -7.365 11.353 1.00 0.00 C ATOM 87 CE1 PHE A 6 1.032 -9.664 12.803 1.00 0.00 C ATOM 88 CE2 PHE A 6 0.831 -7.283 12.705 1.00 0.00 C ATOM 89 CZ PHE A 6 1.069 -8.434 13.431 1.00 0.00 C ATOM 0 H PHE A 6 3.339 -8.791 9.091 1.00 0.00 H new ATOM 0 HA PHE A 6 1.650 -10.189 8.718 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -0.085 -7.694 8.882 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -0.634 -9.345 9.091 1.00 0.00 H new ATOM 0 HD1 PHE A 6 0.726 -10.703 10.965 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.369 -6.462 10.791 1.00 0.00 H new ATOM 0 HE1 PHE A 6 1.219 -10.565 13.368 1.00 0.00 H new ATOM 0 HE2 PHE A 6 0.861 -6.320 13.193 1.00 0.00 H new ATOM 0 HZ PHE A 6 1.284 -8.372 14.488 1.00 0.00 H new ATOM 99 N LYS A 7 1.943 -8.806 6.073 1.00 0.00 N ATOM 100 CA LYS A 7 1.705 -8.788 4.634 1.00 0.00 C ATOM 101 C LYS A 7 2.343 -9.998 3.961 1.00 0.00 C ATOM 102 O LYS A 7 3.518 -10.293 4.178 1.00 0.00 O ATOM 103 CB LYS A 7 2.258 -7.499 4.021 1.00 0.00 C ATOM 104 CG LYS A 7 1.722 -6.236 4.673 1.00 0.00 C ATOM 105 CD LYS A 7 0.259 -6.385 5.058 1.00 0.00 C ATOM 106 CE LYS A 7 -0.355 -5.048 5.442 1.00 0.00 C ATOM 107 NZ LYS A 7 -1.788 -5.184 5.821 1.00 0.00 N ATOM 0 H LYS A 7 2.872 -8.489 6.350 1.00 0.00 H new ATOM 0 HA LYS A 7 0.628 -8.829 4.469 1.00 0.00 H new ATOM 0 HB2 LYS A 7 3.345 -7.506 4.101 1.00 0.00 H new ATOM 0 HB3 LYS A 7 2.017 -7.480 2.958 1.00 0.00 H new ATOM 0 HG2 LYS A 7 2.311 -6.005 5.561 1.00 0.00 H new ATOM 0 HG3 LYS A 7 1.835 -5.396 3.988 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -0.296 -6.815 4.224 1.00 0.00 H new ATOM 0 HD3 LYS A 7 0.170 -7.080 5.893 1.00 0.00 H new ATOM 0 HE2 LYS A 7 0.202 -4.619 6.275 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -0.265 -4.354 4.607 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -2.170 -4.251 6.076 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -2.324 -5.570 5.018 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -1.872 -5.827 6.634 1.00 0.00 H new ATOM 121 N ALA A 8 1.562 -10.696 3.143 1.00 0.00 N ATOM 122 CA ALA A 8 2.052 -11.872 2.436 1.00 0.00 C ATOM 123 C ALA A 8 3.175 -11.504 1.473 1.00 0.00 C ATOM 124 O ALA A 8 3.145 -10.448 0.841 1.00 0.00 O ATOM 125 CB ALA A 8 0.914 -12.551 1.689 1.00 0.00 C ATOM 0 H ALA A 8 0.586 -10.467 2.954 1.00 0.00 H new ATOM 0 HA ALA A 8 2.454 -12.568 3.173 1.00 0.00 H new ATOM 0 HB1 ALA A 8 1.295 -13.428 1.165 1.00 0.00 H new ATOM 0 HB2 ALA A 8 0.145 -12.857 2.398 1.00 0.00 H new ATOM 0 HB3 ALA A 8 0.486 -11.855 0.968 1.00 0.00 H new ATOM 131 N CYS A 9 4.167 -12.383 1.364 1.00 0.00 N ATOM 132 CA CYS A 9 5.301 -12.151 0.478 1.00 0.00 C ATOM 133 C CYS A 9 5.355 -13.204 -0.624 1.00 0.00 C ATOM 134 O CYS A 9 4.972 -14.355 -0.416 1.00 0.00 O ATOM 135 CB CYS A 9 6.607 -12.163 1.274 1.00 0.00 C ATOM 136 SG CYS A 9 6.956 -13.745 2.107 1.00 0.00 S ATOM 0 H CYS A 9 4.208 -13.263 1.879 1.00 0.00 H new ATOM 0 HA CYS A 9 5.174 -11.172 0.015 1.00 0.00 H new ATOM 0 HB2 CYS A 9 7.432 -11.929 0.601 1.00 0.00 H new ATOM 0 HB3 CYS A 9 6.571 -11.371 2.022 1.00 0.00 H new ATOM 141 N ASN A 10 5.832 -12.802 -1.797 1.00 0.00 N ATOM 142 CA ASN A 10 5.936 -13.711 -2.933 1.00 0.00 C ATOM 143 C ASN A 10 7.032 -14.747 -2.702 1.00 0.00 C ATOM 144 O ASN A 10 8.042 -14.484 -2.049 1.00 0.00 O ATOM 145 CB ASN A 10 6.222 -12.927 -4.216 1.00 0.00 C ATOM 146 CG ASN A 10 5.186 -13.184 -5.293 1.00 0.00 C ATOM 147 OD1 ASN A 10 3.985 -13.042 -5.062 1.00 0.00 O ATOM 148 ND2 ASN A 10 5.648 -13.564 -6.479 1.00 0.00 N ATOM 0 H ASN A 10 6.153 -11.852 -1.986 1.00 0.00 H new ATOM 0 HA ASN A 10 4.984 -14.232 -3.038 1.00 0.00 H new ATOM 0 HB2 ASN A 10 6.249 -11.861 -3.989 1.00 0.00 H new ATOM 0 HB3 ASN A 10 7.208 -13.198 -4.592 1.00 0.00 H new ATOM 0 HD21 ASN A 10 4.999 -13.751 -7.243 1.00 0.00 H new ATOM 0 HD22 ASN A 10 6.652 -13.669 -6.626 1.00 0.00 H new ATOM 206 N GLN A 15 11.659 -10.917 -0.471 1.00 0.00 N ATOM 207 CA GLN A 15 12.325 -9.713 0.013 1.00 0.00 C ATOM 208 C GLN A 15 11.309 -8.701 0.532 1.00 0.00 C ATOM 209 O GLN A 15 10.760 -7.908 -0.233 1.00 0.00 O ATOM 210 CB GLN A 15 13.164 -9.085 -1.101 1.00 0.00 C ATOM 211 CG GLN A 15 14.432 -9.861 -1.419 1.00 0.00 C ATOM 212 CD GLN A 15 15.611 -9.424 -0.572 1.00 0.00 C ATOM 213 OE1 GLN A 15 16.227 -8.390 -0.832 1.00 0.00 O ATOM 214 NE2 GLN A 15 15.932 -10.212 0.447 1.00 0.00 N ATOM 0 HA GLN A 15 12.981 -9.997 0.836 1.00 0.00 H new ATOM 0 HB2 GLN A 15 12.557 -9.011 -2.004 1.00 0.00 H new ATOM 0 HB3 GLN A 15 13.433 -8.069 -0.813 1.00 0.00 H new ATOM 0 HG2 GLN A 15 14.251 -10.925 -1.263 1.00 0.00 H new ATOM 0 HG3 GLN A 15 14.678 -9.731 -2.473 1.00 0.00 H new ATOM 0 HE21 GLN A 15 15.394 -11.060 0.625 1.00 0.00 H new ATOM 0 HE22 GLN A 15 16.717 -9.970 1.051 1.00 0.00 H new ATOM 223 N CYS A 16 11.064 -8.733 1.838 1.00 0.00 N ATOM 224 CA CYS A 16 10.113 -7.820 2.461 1.00 0.00 C ATOM 225 C CYS A 16 10.535 -6.369 2.250 1.00 0.00 C ATOM 226 O CYS A 16 11.725 -6.063 2.163 1.00 0.00 O ATOM 227 CB CYS A 16 9.995 -8.116 3.957 1.00 0.00 C ATOM 228 SG CYS A 16 8.307 -7.941 4.619 1.00 0.00 S ATOM 0 H CYS A 16 11.511 -9.382 2.486 1.00 0.00 H new ATOM 0 HA CYS A 16 9.141 -7.970 1.990 1.00 0.00 H new ATOM 0 HB2 CYS A 16 10.344 -9.132 4.144 1.00 0.00 H new ATOM 0 HB3 CYS A 16 10.659 -7.446 4.503 1.00 0.00 H new ATOM 233 N CYS A 17 9.552 -5.479 2.168 1.00 0.00 N ATOM 234 CA CYS A 17 9.819 -4.060 1.967 1.00 0.00 C ATOM 235 C CYS A 17 10.856 -3.554 2.966 1.00 0.00 C ATOM 236 O CYS A 17 10.949 -4.055 4.088 1.00 0.00 O ATOM 237 CB CYS A 17 8.527 -3.251 2.103 1.00 0.00 C ATOM 238 SG CYS A 17 8.511 -1.708 1.135 1.00 0.00 S ATOM 0 H CYS A 17 8.562 -5.716 2.238 1.00 0.00 H new ATOM 0 HA CYS A 17 10.216 -3.931 0.960 1.00 0.00 H new ATOM 0 HB2 CYS A 17 7.687 -3.872 1.791 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.371 -3.009 3.154 1.00 0.00 H new ATOM 243 N LYS A 18 11.633 -2.559 2.553 1.00 0.00 N ATOM 244 CA LYS A 18 12.662 -1.984 3.411 1.00 0.00 C ATOM 245 C LYS A 18 12.059 -0.971 4.379 1.00 0.00 C ATOM 246 O LYS A 18 12.757 -0.419 5.229 1.00 0.00 O ATOM 247 CB LYS A 18 13.745 -1.312 2.563 1.00 0.00 C ATOM 248 CG LYS A 18 15.094 -1.227 3.255 1.00 0.00 C ATOM 249 CD LYS A 18 15.793 -2.576 3.281 1.00 0.00 C ATOM 250 CE LYS A 18 17.225 -2.452 3.780 1.00 0.00 C ATOM 251 NZ LYS A 18 18.128 -1.888 2.738 1.00 0.00 N ATOM 0 H LYS A 18 11.570 -2.133 1.628 1.00 0.00 H new ATOM 0 HA LYS A 18 13.111 -2.792 3.990 1.00 0.00 H new ATOM 0 HB2 LYS A 18 13.859 -1.864 1.630 1.00 0.00 H new ATOM 0 HB3 LYS A 18 13.417 -0.306 2.300 1.00 0.00 H new ATOM 0 HG2 LYS A 18 15.723 -0.500 2.741 1.00 0.00 H new ATOM 0 HG3 LYS A 18 14.959 -0.866 4.275 1.00 0.00 H new ATOM 0 HD2 LYS A 18 15.240 -3.261 3.924 1.00 0.00 H new ATOM 0 HD3 LYS A 18 15.791 -3.007 2.280 1.00 0.00 H new ATOM 0 HE2 LYS A 18 17.248 -1.815 4.664 1.00 0.00 H new ATOM 0 HE3 LYS A 18 17.590 -3.433 4.085 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 19.103 -1.867 3.098 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 18.087 -2.482 1.885 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 17.825 -0.922 2.502 1.00 0.00 H new ATOM 265 N SER A 19 10.758 -0.733 4.246 1.00 0.00 N ATOM 266 CA SER A 19 10.062 0.214 5.108 1.00 0.00 C ATOM 267 C SER A 19 10.157 -0.210 6.570 1.00 0.00 C ATOM 268 O SER A 19 10.053 0.616 7.476 1.00 0.00 O ATOM 269 CB SER A 19 8.594 0.330 4.693 1.00 0.00 C ATOM 270 OG SER A 19 8.129 -0.879 4.120 1.00 0.00 O ATOM 0 H SER A 19 10.165 -1.183 3.549 1.00 0.00 H new ATOM 0 HA SER A 19 10.541 1.187 4.999 1.00 0.00 H new ATOM 0 HB2 SER A 19 7.986 0.582 5.562 1.00 0.00 H new ATOM 0 HB3 SER A 19 8.479 1.144 3.977 1.00 0.00 H new ATOM 0 HG SER A 19 8.285 -0.864 3.153 1.00 0.00 H new ATOM 276 N SER A 20 10.356 -1.506 6.792 1.00 0.00 N ATOM 277 CA SER A 20 10.461 -2.043 8.144 1.00 0.00 C ATOM 278 C SER A 20 11.163 -3.398 8.137 1.00 0.00 C ATOM 279 O SER A 20 10.994 -4.193 7.212 1.00 0.00 O ATOM 280 CB SER A 20 9.073 -2.178 8.771 1.00 0.00 C ATOM 281 OG SER A 20 8.642 -0.947 9.326 1.00 0.00 O ATOM 0 H SER A 20 10.448 -2.203 6.053 1.00 0.00 H new ATOM 0 HA SER A 20 11.054 -1.349 8.739 1.00 0.00 H new ATOM 0 HB2 SER A 20 8.360 -2.509 8.016 1.00 0.00 H new ATOM 0 HB3 SER A 20 9.094 -2.943 9.547 1.00 0.00 H new ATOM 0 HG SER A 20 9.093 -0.206 8.869 1.00 0.00 H new ATOM 287 N LYS A 21 11.951 -3.654 9.175 1.00 0.00 N ATOM 288 CA LYS A 21 12.678 -4.912 9.292 1.00 0.00 C ATOM 289 C LYS A 21 11.723 -6.069 9.567 1.00 0.00 C ATOM 290 O LYS A 21 11.234 -6.232 10.685 1.00 0.00 O ATOM 291 CB LYS A 21 13.720 -4.821 10.410 1.00 0.00 C ATOM 292 CG LYS A 21 13.158 -4.308 11.724 1.00 0.00 C ATOM 293 CD LYS A 21 13.642 -5.140 12.900 1.00 0.00 C ATOM 294 CE LYS A 21 13.121 -4.595 14.221 1.00 0.00 C ATOM 295 NZ LYS A 21 13.451 -5.494 15.361 1.00 0.00 N ATOM 0 H LYS A 21 12.103 -3.006 9.948 1.00 0.00 H new ATOM 0 HA LYS A 21 13.185 -5.099 8.345 1.00 0.00 H new ATOM 0 HB2 LYS A 21 14.155 -5.807 10.571 1.00 0.00 H new ATOM 0 HB3 LYS A 21 14.529 -4.164 10.089 1.00 0.00 H new ATOM 0 HG2 LYS A 21 13.454 -3.269 11.866 1.00 0.00 H new ATOM 0 HG3 LYS A 21 12.069 -4.327 11.687 1.00 0.00 H new ATOM 0 HD2 LYS A 21 13.314 -6.172 12.776 1.00 0.00 H new ATOM 0 HD3 LYS A 21 14.732 -5.152 12.915 1.00 0.00 H new ATOM 0 HE2 LYS A 21 13.549 -3.609 14.401 1.00 0.00 H new ATOM 0 HE3 LYS A 21 12.040 -4.467 14.160 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 13.079 -5.087 16.243 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 13.022 -6.428 15.202 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 14.483 -5.596 15.435 1.00 0.00 H new ATOM 309 N LEU A 22 11.463 -6.872 8.540 1.00 0.00 N ATOM 310 CA LEU A 22 10.567 -8.016 8.671 1.00 0.00 C ATOM 311 C LEU A 22 11.069 -9.197 7.847 1.00 0.00 C ATOM 312 O LEU A 22 11.713 -9.018 6.813 1.00 0.00 O ATOM 313 CB LEU A 22 9.153 -7.634 8.230 1.00 0.00 C ATOM 314 CG LEU A 22 8.487 -6.503 9.013 1.00 0.00 C ATOM 315 CD1 LEU A 22 7.558 -5.705 8.112 1.00 0.00 C ATOM 316 CD2 LEU A 22 7.727 -7.057 10.209 1.00 0.00 C ATOM 0 H LEU A 22 11.860 -6.752 7.608 1.00 0.00 H new ATOM 0 HA LEU A 22 10.545 -8.312 9.720 1.00 0.00 H new ATOM 0 HB2 LEU A 22 9.187 -7.350 7.178 1.00 0.00 H new ATOM 0 HB3 LEU A 22 8.521 -8.519 8.301 1.00 0.00 H new ATOM 0 HG LEU A 22 9.266 -5.835 9.381 1.00 0.00 H new ATOM 0 HD11 LEU A 22 7.093 -4.904 8.687 1.00 0.00 H new ATOM 0 HD12 LEU A 22 8.129 -5.276 7.289 1.00 0.00 H new ATOM 0 HD13 LEU A 22 6.785 -6.362 7.714 1.00 0.00 H new ATOM 0 HD21 LEU A 22 7.259 -6.237 10.754 1.00 0.00 H new ATOM 0 HD22 LEU A 22 6.958 -7.748 9.863 1.00 0.00 H new ATOM 0 HD23 LEU A 22 8.418 -7.583 10.867 1.00 0.00 H new ATOM 328 N VAL A 23 10.767 -10.406 8.311 1.00 0.00 N ATOM 329 CA VAL A 23 11.184 -11.617 7.615 1.00 0.00 C ATOM 330 C VAL A 23 10.008 -12.565 7.408 1.00 0.00 C ATOM 331 O VAL A 23 9.112 -12.653 8.248 1.00 0.00 O ATOM 332 CB VAL A 23 12.293 -12.355 8.388 1.00 0.00 C ATOM 333 CG1 VAL A 23 12.845 -13.506 7.561 1.00 0.00 C ATOM 334 CG2 VAL A 23 13.401 -11.389 8.780 1.00 0.00 C ATOM 0 H VAL A 23 10.235 -10.572 9.165 1.00 0.00 H new ATOM 0 HA VAL A 23 11.572 -11.306 6.645 1.00 0.00 H new ATOM 0 HB VAL A 23 11.863 -12.769 9.300 1.00 0.00 H new ATOM 0 HG11 VAL A 23 13.627 -14.016 8.123 1.00 0.00 H new ATOM 0 HG12 VAL A 23 12.043 -14.209 7.336 1.00 0.00 H new ATOM 0 HG13 VAL A 23 13.260 -13.119 6.631 1.00 0.00 H new ATOM 0 HG21 VAL A 23 14.176 -11.927 9.325 1.00 0.00 H new ATOM 0 HG22 VAL A 23 13.831 -10.944 7.882 1.00 0.00 H new ATOM 0 HG23 VAL A 23 12.991 -10.603 9.414 1.00 0.00 H new ATOM 344 N CYS A 24 10.016 -13.273 6.284 1.00 0.00 N ATOM 345 CA CYS A 24 8.950 -14.215 5.965 1.00 0.00 C ATOM 346 C CYS A 24 9.513 -15.468 5.298 1.00 0.00 C ATOM 347 O CYS A 24 8.777 -16.241 4.685 1.00 0.00 O ATOM 348 CB CYS A 24 7.917 -13.557 5.049 1.00 0.00 C ATOM 349 SG CYS A 24 8.483 -13.328 3.333 1.00 0.00 S ATOM 0 H CYS A 24 10.750 -13.212 5.578 1.00 0.00 H new ATOM 0 HA CYS A 24 8.466 -14.507 6.897 1.00 0.00 H new ATOM 0 HB2 CYS A 24 7.012 -14.165 5.044 1.00 0.00 H new ATOM 0 HB3 CYS A 24 7.646 -12.586 5.463 1.00 0.00 H new ATOM 354 N SER A 25 10.822 -15.660 5.423 1.00 0.00 N ATOM 355 CA SER A 25 11.484 -16.816 4.830 1.00 0.00 C ATOM 356 C SER A 25 10.909 -18.116 5.385 1.00 0.00 C ATOM 357 O SER A 25 10.148 -18.809 4.709 1.00 0.00 O ATOM 358 CB SER A 25 12.990 -16.758 5.093 1.00 0.00 C ATOM 359 OG SER A 25 13.623 -15.827 4.232 1.00 0.00 O ATOM 0 H SER A 25 11.445 -15.031 5.929 1.00 0.00 H new ATOM 0 HA SER A 25 11.309 -16.792 3.754 1.00 0.00 H new ATOM 0 HB2 SER A 25 13.170 -16.479 6.131 1.00 0.00 H new ATOM 0 HB3 SER A 25 13.426 -17.747 4.948 1.00 0.00 H new ATOM 0 HG SER A 25 14.584 -15.808 4.421 1.00 0.00 H new ATOM 365 N ARG A 26 11.279 -18.440 6.619 1.00 0.00 N ATOM 366 CA ARG A 26 10.802 -19.656 7.266 1.00 0.00 C ATOM 367 C ARG A 26 9.580 -19.368 8.132 1.00 0.00 C ATOM 368 O ARG A 26 8.814 -20.272 8.466 1.00 0.00 O ATOM 369 CB ARG A 26 11.911 -20.275 8.119 1.00 0.00 C ATOM 370 CG ARG A 26 13.272 -20.274 7.442 1.00 0.00 C ATOM 371 CD ARG A 26 14.059 -19.016 7.774 1.00 0.00 C ATOM 372 NE ARG A 26 15.499 -19.262 7.800 1.00 0.00 N ATOM 373 CZ ARG A 26 16.399 -18.324 8.071 1.00 0.00 C ATOM 374 NH1 ARG A 26 16.011 -17.085 8.339 1.00 0.00 N ATOM 375 NH2 ARG A 26 17.692 -18.625 8.076 1.00 0.00 N ATOM 0 H ARG A 26 11.908 -17.877 7.191 1.00 0.00 H new ATOM 0 HA ARG A 26 10.515 -20.363 6.487 1.00 0.00 H new ATOM 0 HB2 ARG A 26 11.982 -19.729 9.060 1.00 0.00 H new ATOM 0 HB3 ARG A 26 11.638 -21.301 8.366 1.00 0.00 H new ATOM 0 HG2 ARG A 26 13.837 -21.151 7.757 1.00 0.00 H new ATOM 0 HG3 ARG A 26 13.142 -20.349 6.362 1.00 0.00 H new ATOM 0 HD2 ARG A 26 13.836 -18.244 7.037 1.00 0.00 H new ATOM 0 HD3 ARG A 26 13.739 -18.633 8.743 1.00 0.00 H new ATOM 0 HE ARG A 26 15.831 -20.205 7.599 1.00 0.00 H new ATOM 0 HH11 ARG A 26 15.018 -16.850 8.337 1.00 0.00 H new ATOM 0 HH12 ARG A 26 16.705 -16.367 8.547 1.00 0.00 H new ATOM 0 HH21 ARG A 26 17.995 -19.577 7.872 1.00 0.00 H new ATOM 0 HH22 ARG A 26 18.383 -17.904 8.284 1.00 0.00 H new ATOM 389 N LYS A 27 9.404 -18.101 8.495 1.00 0.00 N ATOM 390 CA LYS A 27 8.275 -17.692 9.322 1.00 0.00 C ATOM 391 C LYS A 27 6.956 -17.901 8.585 1.00 0.00 C ATOM 392 O LYS A 27 6.913 -18.551 7.540 1.00 0.00 O ATOM 393 CB LYS A 27 8.419 -16.223 9.726 1.00 0.00 C ATOM 394 CG LYS A 27 9.739 -15.905 10.406 1.00 0.00 C ATOM 395 CD LYS A 27 9.636 -16.042 11.916 1.00 0.00 C ATOM 396 CE LYS A 27 9.928 -17.465 12.368 1.00 0.00 C ATOM 397 NZ LYS A 27 10.453 -17.508 13.760 1.00 0.00 N ATOM 0 H LYS A 27 10.029 -17.340 8.229 1.00 0.00 H new ATOM 0 HA LYS A 27 8.271 -18.311 10.219 1.00 0.00 H new ATOM 0 HB2 LYS A 27 8.318 -15.599 8.838 1.00 0.00 H new ATOM 0 HB3 LYS A 27 7.602 -15.958 10.396 1.00 0.00 H new ATOM 0 HG2 LYS A 27 10.513 -16.575 10.031 1.00 0.00 H new ATOM 0 HG3 LYS A 27 10.045 -14.890 10.152 1.00 0.00 H new ATOM 0 HD2 LYS A 27 10.336 -15.357 12.393 1.00 0.00 H new ATOM 0 HD3 LYS A 27 8.636 -15.754 12.241 1.00 0.00 H new ATOM 0 HE2 LYS A 27 9.017 -18.060 12.305 1.00 0.00 H new ATOM 0 HE3 LYS A 27 10.653 -17.919 11.692 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 10.639 -18.495 14.030 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 11.336 -16.961 13.815 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 9.751 -17.098 14.409 1.00 0.00 H new ATOM 411 N THR A 28 5.881 -17.344 9.136 1.00 0.00 N ATOM 412 CA THR A 28 4.561 -17.470 8.530 1.00 0.00 C ATOM 413 C THR A 28 4.543 -16.880 7.125 1.00 0.00 C ATOM 414 O THR A 28 5.487 -16.207 6.712 1.00 0.00 O ATOM 415 CB THR A 28 3.484 -16.772 9.382 1.00 0.00 C ATOM 416 OG1 THR A 28 4.058 -15.665 10.087 1.00 0.00 O ATOM 417 CG2 THR A 28 2.865 -17.744 10.374 1.00 0.00 C ATOM 0 H THR A 28 5.899 -16.802 10.000 1.00 0.00 H new ATOM 0 HA THR A 28 4.337 -18.535 8.476 1.00 0.00 H new ATOM 0 HB THR A 28 2.702 -16.411 8.714 1.00 0.00 H new ATOM 0 HG1 THR A 28 3.368 -14.990 10.253 1.00 0.00 H new ATOM 0 HG21 THR A 28 2.107 -17.228 10.964 1.00 0.00 H new ATOM 0 HG22 THR A 28 2.404 -18.571 9.834 1.00 0.00 H new ATOM 0 HG23 THR A 28 3.640 -18.131 11.036 1.00 0.00 H new ATOM 425 N ARG A 29 3.462 -17.136 6.395 1.00 0.00 N ATOM 426 CA ARG A 29 3.321 -16.630 5.035 1.00 0.00 C ATOM 427 C ARG A 29 3.378 -15.105 5.013 1.00 0.00 C ATOM 428 O ARG A 29 3.641 -14.499 3.975 1.00 0.00 O ATOM 429 CB ARG A 29 2.004 -17.111 4.423 1.00 0.00 C ATOM 430 CG ARG A 29 2.102 -18.475 3.761 1.00 0.00 C ATOM 431 CD ARG A 29 0.800 -18.855 3.073 1.00 0.00 C ATOM 432 NE ARG A 29 0.656 -20.302 2.934 1.00 0.00 N ATOM 433 CZ ARG A 29 -0.481 -20.898 2.595 1.00 0.00 C ATOM 434 NH1 ARG A 29 -1.568 -20.175 2.361 1.00 0.00 N ATOM 435 NH2 ARG A 29 -0.533 -22.220 2.489 1.00 0.00 N ATOM 0 H ARG A 29 2.671 -17.691 6.723 1.00 0.00 H new ATOM 0 HA ARG A 29 4.151 -17.016 4.443 1.00 0.00 H new ATOM 0 HB2 ARG A 29 1.243 -17.149 5.203 1.00 0.00 H new ATOM 0 HB3 ARG A 29 1.668 -16.382 3.685 1.00 0.00 H new ATOM 0 HG2 ARG A 29 2.912 -18.469 3.032 1.00 0.00 H new ATOM 0 HG3 ARG A 29 2.352 -19.227 4.509 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -0.040 -18.460 3.644 1.00 0.00 H new ATOM 0 HD3 ARG A 29 0.762 -18.391 2.088 1.00 0.00 H new ATOM 0 HE ARG A 29 1.474 -20.887 3.107 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -1.532 -19.159 2.441 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -2.440 -20.635 2.101 1.00 0.00 H new ATOM 0 HH21 ARG A 29 0.301 -22.779 2.668 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -1.407 -22.677 2.229 1.00 0.00 H new ATOM 449 N TRP A 30 3.130 -14.493 6.165 1.00 0.00 N ATOM 450 CA TRP A 30 3.152 -13.039 6.278 1.00 0.00 C ATOM 451 C TRP A 30 4.419 -12.567 6.983 1.00 0.00 C ATOM 452 O TRP A 30 4.912 -13.224 7.901 1.00 0.00 O ATOM 453 CB TRP A 30 1.918 -12.547 7.036 1.00 0.00 C ATOM 454 CG TRP A 30 1.774 -13.158 8.397 1.00 0.00 C ATOM 455 CD1 TRP A 30 2.272 -12.669 9.572 1.00 0.00 C ATOM 456 CD2 TRP A 30 1.089 -14.372 8.724 1.00 0.00 C ATOM 457 NE1 TRP A 30 1.937 -13.507 10.609 1.00 0.00 N ATOM 458 CE2 TRP A 30 1.210 -14.558 10.115 1.00 0.00 C ATOM 459 CE3 TRP A 30 0.382 -15.318 7.977 1.00 0.00 C ATOM 460 CZ2 TRP A 30 0.653 -15.652 10.771 1.00 0.00 C ATOM 461 CZ3 TRP A 30 -0.171 -16.404 8.630 1.00 0.00 C ATOM 462 CH2 TRP A 30 -0.034 -16.563 10.015 1.00 0.00 C ATOM 0 H TRP A 30 2.911 -14.980 7.034 1.00 0.00 H new ATOM 0 HA TRP A 30 3.142 -12.621 5.271 1.00 0.00 H new ATOM 0 HB2 TRP A 30 1.970 -11.463 7.136 1.00 0.00 H new ATOM 0 HB3 TRP A 30 1.027 -12.770 6.449 1.00 0.00 H new ATOM 0 HD1 TRP A 30 2.844 -11.759 9.671 1.00 0.00 H new ATOM 0 HE1 TRP A 30 2.189 -13.369 11.588 1.00 0.00 H new ATOM 0 HE3 TRP A 30 0.270 -15.203 6.909 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 0.759 -15.778 11.838 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -0.718 -17.142 8.063 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -0.479 -17.421 10.496 1.00 0.00 H new ATOM 473 N CYS A 31 4.942 -11.426 6.550 1.00 0.00 N ATOM 474 CA CYS A 31 6.152 -10.866 7.139 1.00 0.00 C ATOM 475 C CYS A 31 5.954 -10.585 8.626 1.00 0.00 C ATOM 476 O CYS A 31 4.953 -9.993 9.029 1.00 0.00 O ATOM 477 CB CYS A 31 6.549 -9.578 6.415 1.00 0.00 C ATOM 478 SG CYS A 31 7.803 -9.812 5.115 1.00 0.00 S ATOM 0 H CYS A 31 4.546 -10.870 5.792 1.00 0.00 H new ATOM 0 HA CYS A 31 6.951 -11.599 7.028 1.00 0.00 H new ATOM 0 HB2 CYS A 31 5.658 -9.135 5.970 1.00 0.00 H new ATOM 0 HB3 CYS A 31 6.928 -8.865 7.147 1.00 0.00 H new ATOM 483 N LYS A 32 6.914 -11.015 9.437 1.00 0.00 N ATOM 484 CA LYS A 32 6.848 -10.810 10.879 1.00 0.00 C ATOM 485 C LYS A 32 8.185 -10.315 11.420 1.00 0.00 C ATOM 486 O LYS A 32 9.243 -10.633 10.876 1.00 0.00 O ATOM 487 CB LYS A 32 6.451 -12.111 11.582 1.00 0.00 C ATOM 488 CG LYS A 32 4.981 -12.460 11.430 1.00 0.00 C ATOM 489 CD LYS A 32 4.166 -11.969 12.614 1.00 0.00 C ATOM 490 CE LYS A 32 4.239 -12.940 13.782 1.00 0.00 C ATOM 491 NZ LYS A 32 3.389 -14.142 13.558 1.00 0.00 N ATOM 0 H LYS A 32 7.748 -11.508 9.120 1.00 0.00 H new ATOM 0 HA LYS A 32 6.092 -10.051 11.079 1.00 0.00 H new ATOM 0 HB2 LYS A 32 7.053 -12.928 11.183 1.00 0.00 H new ATOM 0 HB3 LYS A 32 6.688 -12.028 12.643 1.00 0.00 H new ATOM 0 HG2 LYS A 32 4.594 -12.017 10.512 1.00 0.00 H new ATOM 0 HG3 LYS A 32 4.871 -13.540 11.334 1.00 0.00 H new ATOM 0 HD2 LYS A 32 4.532 -10.992 12.929 1.00 0.00 H new ATOM 0 HD3 LYS A 32 3.127 -11.838 12.313 1.00 0.00 H new ATOM 0 HE2 LYS A 32 5.273 -13.250 13.933 1.00 0.00 H new ATOM 0 HE3 LYS A 32 3.921 -12.435 14.694 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 3.479 -14.787 14.369 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 2.396 -13.851 13.456 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 3.697 -14.629 12.692 1.00 0.00 H new ATOM 505 N TYR A 33 8.131 -9.536 12.495 1.00 0.00 N ATOM 506 CA TYR A 33 9.338 -8.995 13.109 1.00 0.00 C ATOM 507 C TYR A 33 10.144 -10.099 13.788 1.00 0.00 C ATOM 508 O TYR A 33 9.586 -11.088 14.260 1.00 0.00 O ATOM 509 CB TYR A 33 8.977 -7.913 14.127 1.00 0.00 C ATOM 510 CG TYR A 33 7.903 -8.335 15.105 1.00 0.00 C ATOM 511 CD1 TYR A 33 8.149 -9.320 16.053 1.00 0.00 C ATOM 512 CD2 TYR A 33 6.644 -7.749 15.080 1.00 0.00 C ATOM 513 CE1 TYR A 33 7.171 -9.710 16.948 1.00 0.00 C ATOM 514 CE2 TYR A 33 5.661 -8.131 15.972 1.00 0.00 C ATOM 515 CZ TYR A 33 5.929 -9.112 16.904 1.00 0.00 C ATOM 516 OH TYR A 33 4.952 -9.496 17.793 1.00 0.00 O ATOM 0 H TYR A 33 7.264 -9.265 12.959 1.00 0.00 H new ATOM 0 HA TYR A 33 9.949 -8.554 12.322 1.00 0.00 H new ATOM 0 HB2 TYR A 33 9.873 -7.635 14.682 1.00 0.00 H new ATOM 0 HB3 TYR A 33 8.642 -7.023 13.595 1.00 0.00 H new ATOM 0 HD1 TYR A 33 9.121 -9.789 16.091 1.00 0.00 H new ATOM 0 HD2 TYR A 33 6.430 -6.982 14.351 1.00 0.00 H new ATOM 0 HE1 TYR A 33 7.378 -10.479 17.678 1.00 0.00 H new ATOM 0 HE2 TYR A 33 4.688 -7.664 15.940 1.00 0.00 H new ATOM 0 HH TYR A 33 4.137 -8.977 17.628 1.00 0.00 H new