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 154:sc= 2.39 USER MOD Set 1.2: A 32 LYS NZ :NH3+ -114:sc= 0.0134 (180deg=-0.823) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= -0.692 K(o=-0.69,f=-2.6!) USER MOD Single : A 15 GLN : amide:sc= -0.0804 X(o=-0.08,f=-0.08) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 87:sc= 0.669 USER MOD Single : A 20 SER OG : rot 17:sc= 1.19 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+ -113:sc= -0.0908 (180deg=-2.08!) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 16 N CYS A 2 3.701 -1.678 0.001 1.00 0.00 N ATOM 17 CA CYS A 2 4.415 -2.947 -0.078 1.00 0.00 C ATOM 18 C CYS A 2 4.091 -3.829 1.124 1.00 0.00 C ATOM 19 O CYS A 2 3.745 -3.333 2.197 1.00 0.00 O ATOM 20 CB CYS A 2 5.923 -2.704 -0.155 1.00 0.00 C ATOM 21 SG CYS A 2 6.540 -1.473 1.038 1.00 0.00 S ATOM 0 HA CYS A 2 4.091 -3.462 -0.982 1.00 0.00 H new ATOM 0 HB2 CYS A 2 6.441 -3.648 0.013 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.176 -2.376 -1.163 1.00 0.00 H new ATOM 26 N LEU A 3 4.206 -5.139 0.937 1.00 0.00 N ATOM 27 CA LEU A 3 3.926 -6.092 2.006 1.00 0.00 C ATOM 28 C LEU A 3 4.886 -5.896 3.176 1.00 0.00 C ATOM 29 O LEU A 3 5.986 -6.447 3.187 1.00 0.00 O ATOM 30 CB LEU A 3 4.031 -7.524 1.480 1.00 0.00 C ATOM 31 CG LEU A 3 5.264 -7.839 0.631 1.00 0.00 C ATOM 32 CD1 LEU A 3 6.246 -8.697 1.413 1.00 0.00 C ATOM 33 CD2 LEU A 3 4.858 -8.532 -0.661 1.00 0.00 C ATOM 0 H LEU A 3 4.491 -5.566 0.056 1.00 0.00 H new ATOM 0 HA LEU A 3 2.910 -5.915 2.360 1.00 0.00 H new ATOM 0 HB2 LEU A 3 4.017 -8.204 2.331 1.00 0.00 H new ATOM 0 HB3 LEU A 3 3.142 -7.738 0.887 1.00 0.00 H new ATOM 0 HG LEU A 3 5.757 -6.900 0.377 1.00 0.00 H new ATOM 0 HD11 LEU A 3 7.116 -8.911 0.793 1.00 0.00 H new ATOM 0 HD12 LEU A 3 6.561 -8.164 2.310 1.00 0.00 H new ATOM 0 HD13 LEU A 3 5.765 -9.633 1.698 1.00 0.00 H new ATOM 0 HD21 LEU A 3 5.747 -8.749 -1.253 1.00 0.00 H new ATOM 0 HD22 LEU A 3 4.342 -9.463 -0.428 1.00 0.00 H new ATOM 0 HD23 LEU A 3 4.194 -7.881 -1.230 1.00 0.00 H new ATOM 45 N GLU A 4 4.460 -5.108 4.158 1.00 0.00 N ATOM 46 CA GLU A 4 5.282 -4.841 5.333 1.00 0.00 C ATOM 47 C GLU A 4 5.000 -5.857 6.436 1.00 0.00 C ATOM 48 O GLU A 4 5.478 -6.990 6.387 1.00 0.00 O ATOM 49 CB GLU A 4 5.025 -3.424 5.851 1.00 0.00 C ATOM 50 CG GLU A 4 5.635 -2.338 4.981 1.00 0.00 C ATOM 51 CD GLU A 4 5.000 -0.980 5.211 1.00 0.00 C ATOM 52 OE1 GLU A 4 3.772 -0.860 5.020 1.00 0.00 O ATOM 53 OE2 GLU A 4 5.731 -0.039 5.583 1.00 0.00 O ATOM 0 H GLU A 4 3.552 -4.644 4.164 1.00 0.00 H new ATOM 0 HA GLU A 4 6.328 -4.929 5.041 1.00 0.00 H new ATOM 0 HB2 GLU A 4 3.949 -3.261 5.920 1.00 0.00 H new ATOM 0 HB3 GLU A 4 5.426 -3.337 6.861 1.00 0.00 H new ATOM 0 HG2 GLU A 4 6.704 -2.274 5.183 1.00 0.00 H new ATOM 0 HG3 GLU A 4 5.525 -2.613 3.932 1.00 0.00 H new ATOM 60 N ILE A 5 4.222 -5.441 7.430 1.00 0.00 N ATOM 61 CA ILE A 5 3.876 -6.314 8.545 1.00 0.00 C ATOM 62 C ILE A 5 2.595 -7.090 8.259 1.00 0.00 C ATOM 63 O ILE A 5 1.647 -6.554 7.686 1.00 0.00 O ATOM 64 CB ILE A 5 3.699 -5.516 9.851 1.00 0.00 C ATOM 65 CG1 ILE A 5 3.591 -6.467 11.044 1.00 0.00 C ATOM 66 CG2 ILE A 5 2.470 -4.624 9.764 1.00 0.00 C ATOM 67 CD1 ILE A 5 4.893 -6.651 11.791 1.00 0.00 C ATOM 0 H ILE A 5 3.820 -4.505 7.486 1.00 0.00 H new ATOM 0 HA ILE A 5 4.703 -7.014 8.666 1.00 0.00 H new ATOM 0 HB ILE A 5 4.574 -4.882 9.994 1.00 0.00 H new ATOM 0 HG12 ILE A 5 2.837 -6.088 11.733 1.00 0.00 H new ATOM 0 HG13 ILE A 5 3.242 -7.438 10.693 1.00 0.00 H new ATOM 0 HG21 ILE A 5 2.358 -4.067 10.694 1.00 0.00 H new ATOM 0 HG22 ILE A 5 2.585 -3.926 8.934 1.00 0.00 H new ATOM 0 HG23 ILE A 5 1.585 -5.239 9.601 1.00 0.00 H new ATOM 0 HD11 ILE A 5 4.741 -7.338 12.624 1.00 0.00 H new ATOM 0 HD12 ILE A 5 5.645 -7.060 11.116 1.00 0.00 H new ATOM 0 HD13 ILE A 5 5.233 -5.688 12.172 1.00 0.00 H new ATOM 79 N PHE A 6 2.574 -8.355 8.664 1.00 0.00 N ATOM 80 CA PHE A 6 1.409 -9.206 8.452 1.00 0.00 C ATOM 81 C PHE A 6 1.023 -9.242 6.976 1.00 0.00 C ATOM 82 O PHE A 6 -0.094 -9.622 6.623 1.00 0.00 O ATOM 83 CB PHE A 6 0.228 -8.707 9.287 1.00 0.00 C ATOM 84 CG PHE A 6 0.532 -8.607 10.755 1.00 0.00 C ATOM 85 CD1 PHE A 6 0.827 -9.742 11.494 1.00 0.00 C ATOM 86 CD2 PHE A 6 0.522 -7.379 11.396 1.00 0.00 C ATOM 87 CE1 PHE A 6 1.107 -9.653 12.844 1.00 0.00 C ATOM 88 CE2 PHE A 6 0.801 -7.284 12.746 1.00 0.00 C ATOM 89 CZ PHE A 6 1.093 -8.423 13.471 1.00 0.00 C ATOM 0 H PHE A 6 3.350 -8.814 9.141 1.00 0.00 H new ATOM 0 HA PHE A 6 1.667 -10.217 8.767 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -0.078 -7.727 8.920 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -0.618 -9.380 9.144 1.00 0.00 H new ATOM 0 HD1 PHE A 6 0.838 -10.707 11.009 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.293 -6.485 10.834 1.00 0.00 H new ATOM 0 HE1 PHE A 6 1.337 -10.545 13.408 1.00 0.00 H new ATOM 0 HE2 PHE A 6 0.791 -6.320 13.234 1.00 0.00 H new ATOM 0 HZ PHE A 6 1.310 -8.351 14.527 1.00 0.00 H new ATOM 99 N LYS A 7 1.955 -8.844 6.117 1.00 0.00 N ATOM 100 CA LYS A 7 1.716 -8.831 4.679 1.00 0.00 C ATOM 101 C LYS A 7 2.355 -10.043 4.010 1.00 0.00 C ATOM 102 O LYS A 7 3.530 -10.337 4.228 1.00 0.00 O ATOM 103 CB LYS A 7 2.267 -7.544 4.061 1.00 0.00 C ATOM 104 CG LYS A 7 1.737 -6.280 4.715 1.00 0.00 C ATOM 105 CD LYS A 7 0.278 -6.428 5.114 1.00 0.00 C ATOM 106 CE LYS A 7 -0.330 -5.090 5.507 1.00 0.00 C ATOM 107 NZ LYS A 7 -0.845 -4.345 4.325 1.00 0.00 N ATOM 0 H LYS A 7 2.884 -8.526 6.392 1.00 0.00 H new ATOM 0 HA LYS A 7 0.639 -8.873 4.515 1.00 0.00 H new ATOM 0 HB2 LYS A 7 3.355 -7.552 4.134 1.00 0.00 H new ATOM 0 HB3 LYS A 7 2.019 -7.525 3.000 1.00 0.00 H new ATOM 0 HG2 LYS A 7 2.334 -6.047 5.597 1.00 0.00 H new ATOM 0 HG3 LYS A 7 1.844 -5.441 4.027 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -0.286 -6.856 4.285 1.00 0.00 H new ATOM 0 HD3 LYS A 7 0.196 -7.125 5.948 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -1.143 -5.254 6.215 1.00 0.00 H new ATOM 0 HE3 LYS A 7 0.420 -4.486 6.018 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -1.251 -3.439 4.635 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -0.065 -4.165 3.661 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -1.579 -4.909 3.852 1.00 0.00 H new ATOM 121 N ALA A 8 1.574 -10.743 3.193 1.00 0.00 N ATOM 122 CA ALA A 8 2.065 -11.921 2.489 1.00 0.00 C ATOM 123 C ALA A 8 3.227 -11.565 1.568 1.00 0.00 C ATOM 124 O ALA A 8 3.253 -10.487 0.972 1.00 0.00 O ATOM 125 CB ALA A 8 0.940 -12.570 1.696 1.00 0.00 C ATOM 0 H ALA A 8 0.598 -10.514 3.003 1.00 0.00 H new ATOM 0 HA ALA A 8 2.428 -12.632 3.231 1.00 0.00 H new ATOM 0 HB1 ALA A 8 1.322 -13.448 1.175 1.00 0.00 H new ATOM 0 HB2 ALA A 8 0.142 -12.869 2.375 1.00 0.00 H new ATOM 0 HB3 ALA A 8 0.550 -11.858 0.969 1.00 0.00 H new ATOM 131 N CYS A 9 4.187 -12.477 1.455 1.00 0.00 N ATOM 132 CA CYS A 9 5.353 -12.259 0.607 1.00 0.00 C ATOM 133 C CYS A 9 5.414 -13.297 -0.510 1.00 0.00 C ATOM 134 O CYS A 9 5.274 -14.495 -0.267 1.00 0.00 O ATOM 135 CB CYS A 9 6.634 -12.316 1.442 1.00 0.00 C ATOM 136 SG CYS A 9 6.875 -13.889 2.328 1.00 0.00 S ATOM 0 H CYS A 9 4.180 -13.374 1.940 1.00 0.00 H new ATOM 0 HA CYS A 9 5.265 -11.270 0.156 1.00 0.00 H new ATOM 0 HB2 CYS A 9 7.489 -12.145 0.788 1.00 0.00 H new ATOM 0 HB3 CYS A 9 6.619 -11.502 2.167 1.00 0.00 H new ATOM 141 N ASN A 10 5.625 -12.827 -1.735 1.00 0.00 N ATOM 142 CA ASN A 10 5.705 -13.714 -2.891 1.00 0.00 C ATOM 143 C ASN A 10 6.986 -14.541 -2.854 1.00 0.00 C ATOM 144 O ASN A 10 8.014 -14.116 -2.327 1.00 0.00 O ATOM 145 CB ASN A 10 5.645 -12.903 -4.187 1.00 0.00 C ATOM 146 CG ASN A 10 6.710 -11.825 -4.244 1.00 0.00 C ATOM 147 OD1 ASN A 10 7.560 -11.729 -3.359 1.00 0.00 O ATOM 148 ND2 ASN A 10 6.667 -11.007 -5.289 1.00 0.00 N ATOM 0 H ASN A 10 5.744 -11.838 -1.953 1.00 0.00 H new ATOM 0 HA ASN A 10 4.854 -14.394 -2.856 1.00 0.00 H new ATOM 0 HB2 ASN A 10 5.765 -13.574 -5.038 1.00 0.00 H new ATOM 0 HB3 ASN A 10 4.661 -12.443 -4.279 1.00 0.00 H new ATOM 0 HD21 ASN A 10 7.357 -10.262 -5.382 1.00 0.00 H new ATOM 0 HD22 ASN A 10 5.944 -11.124 -5.999 1.00 0.00 H new ATOM 206 N GLN A 15 11.691 -10.925 -0.676 1.00 0.00 N ATOM 207 CA GLN A 15 12.350 -9.829 0.024 1.00 0.00 C ATOM 208 C GLN A 15 11.329 -8.828 0.553 1.00 0.00 C ATOM 209 O GLN A 15 10.781 -8.026 -0.205 1.00 0.00 O ATOM 210 CB GLN A 15 13.340 -9.124 -0.905 1.00 0.00 C ATOM 211 CG GLN A 15 14.512 -8.489 -0.175 1.00 0.00 C ATOM 212 CD GLN A 15 15.484 -9.515 0.373 1.00 0.00 C ATOM 213 OE1 GLN A 15 15.515 -9.777 1.576 1.00 0.00 O ATOM 214 NE2 GLN A 15 16.285 -10.102 -0.508 1.00 0.00 N ATOM 0 HA GLN A 15 12.893 -10.247 0.871 1.00 0.00 H new ATOM 0 HB2 GLN A 15 13.721 -9.843 -1.630 1.00 0.00 H new ATOM 0 HB3 GLN A 15 12.812 -8.354 -1.467 1.00 0.00 H new ATOM 0 HG2 GLN A 15 15.040 -7.821 -0.856 1.00 0.00 H new ATOM 0 HG3 GLN A 15 14.136 -7.877 0.645 1.00 0.00 H new ATOM 0 HE21 GLN A 15 16.225 -9.854 -1.496 1.00 0.00 H new ATOM 0 HE22 GLN A 15 16.960 -10.801 -0.197 1.00 0.00 H new ATOM 223 N CYS A 16 11.076 -8.880 1.856 1.00 0.00 N ATOM 224 CA CYS A 16 10.119 -7.978 2.486 1.00 0.00 C ATOM 225 C CYS A 16 10.540 -6.523 2.302 1.00 0.00 C ATOM 226 O CYS A 16 11.729 -6.213 2.228 1.00 0.00 O ATOM 227 CB CYS A 16 9.991 -8.298 3.977 1.00 0.00 C ATOM 228 SG CYS A 16 8.314 -8.060 4.647 1.00 0.00 S ATOM 0 H CYS A 16 11.520 -9.537 2.497 1.00 0.00 H new ATOM 0 HA CYS A 16 9.151 -8.122 2.005 1.00 0.00 H new ATOM 0 HB2 CYS A 16 10.294 -9.332 4.143 1.00 0.00 H new ATOM 0 HB3 CYS A 16 10.686 -7.669 4.534 1.00 0.00 H new ATOM 233 N CYS A 17 9.555 -5.633 2.227 1.00 0.00 N ATOM 234 CA CYS A 17 9.821 -4.211 2.051 1.00 0.00 C ATOM 235 C CYS A 17 10.851 -3.720 3.064 1.00 0.00 C ATOM 236 O CYS A 17 10.932 -4.231 4.182 1.00 0.00 O ATOM 237 CB CYS A 17 8.527 -3.407 2.193 1.00 0.00 C ATOM 238 SG CYS A 17 8.504 -1.859 1.233 1.00 0.00 S ATOM 0 H CYS A 17 8.565 -5.873 2.285 1.00 0.00 H new ATOM 0 HA CYS A 17 10.224 -4.064 1.049 1.00 0.00 H new ATOM 0 HB2 CYS A 17 7.689 -4.029 1.879 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.372 -3.171 3.246 1.00 0.00 H new ATOM 243 N LYS A 18 11.637 -2.725 2.667 1.00 0.00 N ATOM 244 CA LYS A 18 12.661 -2.163 3.539 1.00 0.00 C ATOM 245 C LYS A 18 12.058 -1.142 4.498 1.00 0.00 C ATOM 246 O LYS A 18 12.765 -0.547 5.311 1.00 0.00 O ATOM 247 CB LYS A 18 13.765 -1.507 2.707 1.00 0.00 C ATOM 248 CG LYS A 18 15.091 -1.390 3.439 1.00 0.00 C ATOM 249 CD LYS A 18 15.932 -2.645 3.274 1.00 0.00 C ATOM 250 CE LYS A 18 17.105 -2.661 4.241 1.00 0.00 C ATOM 251 NZ LYS A 18 18.274 -3.396 3.684 1.00 0.00 N ATOM 0 H LYS A 18 11.584 -2.291 1.746 1.00 0.00 H new ATOM 0 HA LYS A 18 13.090 -2.976 4.124 1.00 0.00 H new ATOM 0 HB2 LYS A 18 13.913 -2.085 1.795 1.00 0.00 H new ATOM 0 HB3 LYS A 18 13.438 -0.512 2.404 1.00 0.00 H new ATOM 0 HG2 LYS A 18 15.642 -0.529 3.060 1.00 0.00 H new ATOM 0 HG3 LYS A 18 14.908 -1.210 4.498 1.00 0.00 H new ATOM 0 HD2 LYS A 18 15.311 -3.525 3.440 1.00 0.00 H new ATOM 0 HD3 LYS A 18 16.302 -2.704 2.250 1.00 0.00 H new ATOM 0 HE2 LYS A 18 17.397 -1.637 4.474 1.00 0.00 H new ATOM 0 HE3 LYS A 18 16.797 -3.125 5.178 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 19.052 -3.384 4.374 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 18.003 -4.380 3.485 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 18.585 -2.938 2.803 1.00 0.00 H new ATOM 265 N SER A 19 10.747 -0.944 4.398 1.00 0.00 N ATOM 266 CA SER A 19 10.050 0.007 5.256 1.00 0.00 C ATOM 267 C SER A 19 10.202 -0.374 6.725 1.00 0.00 C ATOM 268 O SER A 19 10.097 0.474 7.611 1.00 0.00 O ATOM 269 CB SER A 19 8.567 0.069 4.883 1.00 0.00 C ATOM 270 OG SER A 19 8.393 0.547 3.561 1.00 0.00 O ATOM 0 H SER A 19 10.147 -1.429 3.731 1.00 0.00 H new ATOM 0 HA SER A 19 10.497 0.990 5.106 1.00 0.00 H new ATOM 0 HB2 SER A 19 8.124 -0.923 4.976 1.00 0.00 H new ATOM 0 HB3 SER A 19 8.040 0.720 5.581 1.00 0.00 H new ATOM 0 HG SER A 19 8.454 -0.202 2.932 1.00 0.00 H new ATOM 276 N SER A 20 10.449 -1.655 6.976 1.00 0.00 N ATOM 277 CA SER A 20 10.612 -2.151 8.337 1.00 0.00 C ATOM 278 C SER A 20 11.295 -3.515 8.341 1.00 0.00 C ATOM 279 O SER A 20 11.151 -4.298 7.402 1.00 0.00 O ATOM 280 CB SER A 20 9.253 -2.247 9.033 1.00 0.00 C ATOM 281 OG SER A 20 8.820 -0.975 9.485 1.00 0.00 O ATOM 0 H SER A 20 10.541 -2.369 6.254 1.00 0.00 H new ATOM 0 HA SER A 20 11.242 -1.447 8.880 1.00 0.00 H new ATOM 0 HB2 SER A 20 8.517 -2.662 8.344 1.00 0.00 H new ATOM 0 HB3 SER A 20 9.321 -2.933 9.878 1.00 0.00 H new ATOM 0 HG SER A 20 9.339 -0.275 9.037 1.00 0.00 H new ATOM 287 N LYS A 21 12.041 -3.792 9.406 1.00 0.00 N ATOM 288 CA LYS A 21 12.747 -5.061 9.535 1.00 0.00 C ATOM 289 C LYS A 21 11.768 -6.209 9.761 1.00 0.00 C ATOM 290 O LYS A 21 11.276 -6.409 10.872 1.00 0.00 O ATOM 291 CB LYS A 21 13.747 -4.996 10.692 1.00 0.00 C ATOM 292 CG LYS A 21 14.944 -4.103 10.411 1.00 0.00 C ATOM 293 CD LYS A 21 15.908 -4.754 9.434 1.00 0.00 C ATOM 294 CE LYS A 21 17.233 -4.008 9.378 1.00 0.00 C ATOM 295 NZ LYS A 21 17.158 -2.810 8.497 1.00 0.00 N ATOM 0 H LYS A 21 12.172 -3.155 10.192 1.00 0.00 H new ATOM 0 HA LYS A 21 13.286 -5.244 8.605 1.00 0.00 H new ATOM 0 HB2 LYS A 21 13.235 -4.634 11.584 1.00 0.00 H new ATOM 0 HB3 LYS A 21 14.100 -6.003 10.914 1.00 0.00 H new ATOM 0 HG2 LYS A 21 14.602 -3.151 10.006 1.00 0.00 H new ATOM 0 HG3 LYS A 21 15.463 -3.884 11.344 1.00 0.00 H new ATOM 0 HD2 LYS A 21 16.084 -5.788 9.729 1.00 0.00 H new ATOM 0 HD3 LYS A 21 15.460 -4.778 8.441 1.00 0.00 H new ATOM 0 HE2 LYS A 21 17.520 -3.702 10.384 1.00 0.00 H new ATOM 0 HE3 LYS A 21 18.012 -4.678 9.014 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 18.080 -2.329 8.485 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 16.909 -3.104 7.531 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 16.432 -2.158 8.858 1.00 0.00 H new ATOM 309 N LEU A 22 11.489 -6.960 8.701 1.00 0.00 N ATOM 310 CA LEU A 22 10.569 -8.089 8.784 1.00 0.00 C ATOM 311 C LEU A 22 11.097 -9.281 7.991 1.00 0.00 C ATOM 312 O LEU A 22 11.801 -9.114 6.995 1.00 0.00 O ATOM 313 CB LEU A 22 9.189 -7.686 8.263 1.00 0.00 C ATOM 314 CG LEU A 22 8.532 -6.492 8.957 1.00 0.00 C ATOM 315 CD1 LEU A 22 7.680 -5.706 7.972 1.00 0.00 C ATOM 316 CD2 LEU A 22 7.693 -6.957 10.139 1.00 0.00 C ATOM 0 H LEU A 22 11.887 -6.807 7.774 1.00 0.00 H new ATOM 0 HA LEU A 22 10.484 -8.381 9.831 1.00 0.00 H new ATOM 0 HB2 LEU A 22 9.276 -7.460 7.200 1.00 0.00 H new ATOM 0 HB3 LEU A 22 8.524 -8.545 8.353 1.00 0.00 H new ATOM 0 HG LEU A 22 9.318 -5.836 9.331 1.00 0.00 H new ATOM 0 HD11 LEU A 22 7.220 -4.860 8.483 1.00 0.00 H new ATOM 0 HD12 LEU A 22 8.307 -5.341 7.159 1.00 0.00 H new ATOM 0 HD13 LEU A 22 6.901 -6.353 7.568 1.00 0.00 H new ATOM 0 HD21 LEU A 22 7.233 -6.094 10.621 1.00 0.00 H new ATOM 0 HD22 LEU A 22 6.914 -7.635 9.788 1.00 0.00 H new ATOM 0 HD23 LEU A 22 8.330 -7.476 10.855 1.00 0.00 H new ATOM 328 N VAL A 23 10.750 -10.483 8.439 1.00 0.00 N ATOM 329 CA VAL A 23 11.186 -11.703 7.770 1.00 0.00 C ATOM 330 C VAL A 23 10.018 -12.658 7.554 1.00 0.00 C ATOM 331 O VAL A 23 9.115 -12.751 8.386 1.00 0.00 O ATOM 332 CB VAL A 23 12.282 -12.425 8.576 1.00 0.00 C ATOM 333 CG1 VAL A 23 12.684 -13.722 7.890 1.00 0.00 C ATOM 334 CG2 VAL A 23 13.488 -11.517 8.766 1.00 0.00 C ATOM 0 H VAL A 23 10.168 -10.638 9.262 1.00 0.00 H new ATOM 0 HA VAL A 23 11.593 -11.406 6.804 1.00 0.00 H new ATOM 0 HB VAL A 23 11.882 -12.672 9.560 1.00 0.00 H new ATOM 0 HG11 VAL A 23 13.459 -14.218 8.474 1.00 0.00 H new ATOM 0 HG12 VAL A 23 11.816 -14.376 7.811 1.00 0.00 H new ATOM 0 HG13 VAL A 23 13.066 -13.503 6.893 1.00 0.00 H new ATOM 0 HG21 VAL A 23 14.253 -12.043 9.337 1.00 0.00 H new ATOM 0 HG22 VAL A 23 13.890 -11.238 7.792 1.00 0.00 H new ATOM 0 HG23 VAL A 23 13.186 -10.619 9.305 1.00 0.00 H new ATOM 344 N CYS A 24 10.041 -13.369 6.431 1.00 0.00 N ATOM 345 CA CYS A 24 8.985 -14.318 6.104 1.00 0.00 C ATOM 346 C CYS A 24 9.562 -15.570 5.449 1.00 0.00 C ATOM 347 O CYS A 24 8.859 -16.294 4.744 1.00 0.00 O ATOM 348 CB CYS A 24 7.958 -13.670 5.174 1.00 0.00 C ATOM 349 SG CYS A 24 8.544 -13.437 3.465 1.00 0.00 S ATOM 0 H CYS A 24 10.781 -13.305 5.732 1.00 0.00 H new ATOM 0 HA CYS A 24 8.492 -14.609 7.032 1.00 0.00 H new ATOM 0 HB2 CYS A 24 7.059 -14.286 5.158 1.00 0.00 H new ATOM 0 HB3 CYS A 24 7.673 -12.701 5.584 1.00 0.00 H new ATOM 354 N SER A 25 10.846 -15.817 5.686 1.00 0.00 N ATOM 355 CA SER A 25 11.519 -16.978 5.117 1.00 0.00 C ATOM 356 C SER A 25 10.870 -18.272 5.597 1.00 0.00 C ATOM 357 O SER A 25 10.143 -18.929 4.852 1.00 0.00 O ATOM 358 CB SER A 25 13.003 -16.969 5.491 1.00 0.00 C ATOM 359 OG SER A 25 13.746 -16.144 4.610 1.00 0.00 O ATOM 0 H SER A 25 11.441 -15.228 6.269 1.00 0.00 H new ATOM 0 HA SER A 25 11.425 -16.925 4.032 1.00 0.00 H new ATOM 0 HB2 SER A 25 13.121 -16.613 6.514 1.00 0.00 H new ATOM 0 HB3 SER A 25 13.395 -17.986 5.460 1.00 0.00 H new ATOM 0 HG SER A 25 14.691 -16.154 4.871 1.00 0.00 H new ATOM 365 N ARG A 26 11.138 -18.633 6.848 1.00 0.00 N ATOM 366 CA ARG A 26 10.582 -19.848 7.429 1.00 0.00 C ATOM 367 C ARG A 26 9.351 -19.533 8.274 1.00 0.00 C ATOM 368 O ARG A 26 8.531 -20.410 8.548 1.00 0.00 O ATOM 369 CB ARG A 26 11.633 -20.557 8.285 1.00 0.00 C ATOM 370 CG ARG A 26 13.014 -20.592 7.650 1.00 0.00 C ATOM 371 CD ARG A 26 12.995 -21.322 6.316 1.00 0.00 C ATOM 372 NE ARG A 26 14.340 -21.648 5.852 1.00 0.00 N ATOM 373 CZ ARG A 26 14.592 -22.529 4.890 1.00 0.00 C ATOM 374 NH1 ARG A 26 13.596 -23.169 4.295 1.00 0.00 N ATOM 375 NH2 ARG A 26 15.844 -22.772 4.522 1.00 0.00 N ATOM 0 H ARG A 26 11.737 -18.100 7.478 1.00 0.00 H new ATOM 0 HA ARG A 26 10.283 -20.506 6.613 1.00 0.00 H new ATOM 0 HB2 ARG A 26 11.699 -20.057 9.251 1.00 0.00 H new ATOM 0 HB3 ARG A 26 11.304 -21.579 8.476 1.00 0.00 H new ATOM 0 HG2 ARG A 26 13.374 -19.574 7.504 1.00 0.00 H new ATOM 0 HG3 ARG A 26 13.714 -21.084 8.325 1.00 0.00 H new ATOM 0 HD2 ARG A 26 12.413 -22.238 6.412 1.00 0.00 H new ATOM 0 HD3 ARG A 26 12.495 -20.703 5.571 1.00 0.00 H new ATOM 0 HE ARG A 26 15.129 -21.174 6.290 1.00 0.00 H new ATOM 0 HH11 ARG A 26 12.632 -22.986 4.575 1.00 0.00 H new ATOM 0 HH12 ARG A 26 13.793 -23.845 3.557 1.00 0.00 H new ATOM 0 HH21 ARG A 26 16.614 -22.282 4.978 1.00 0.00 H new ATOM 0 HH22 ARG A 26 16.036 -23.449 3.783 1.00 0.00 H new ATOM 389 N LYS A 27 9.228 -18.276 8.684 1.00 0.00 N ATOM 390 CA LYS A 27 8.097 -17.843 9.497 1.00 0.00 C ATOM 391 C LYS A 27 6.784 -18.025 8.743 1.00 0.00 C ATOM 392 O LYS A 27 6.738 -18.686 7.705 1.00 0.00 O ATOM 393 CB LYS A 27 8.265 -16.377 9.903 1.00 0.00 C ATOM 394 CG LYS A 27 9.608 -16.074 10.546 1.00 0.00 C ATOM 395 CD LYS A 27 9.928 -14.590 10.495 1.00 0.00 C ATOM 396 CE LYS A 27 10.822 -14.172 11.653 1.00 0.00 C ATOM 397 NZ LYS A 27 10.837 -12.694 11.836 1.00 0.00 N ATOM 0 H LYS A 27 9.898 -17.538 8.467 1.00 0.00 H new ATOM 0 HA LYS A 27 8.069 -18.461 10.394 1.00 0.00 H new ATOM 0 HB2 LYS A 27 8.144 -15.748 9.021 1.00 0.00 H new ATOM 0 HB3 LYS A 27 7.470 -16.108 10.598 1.00 0.00 H new ATOM 0 HG2 LYS A 27 9.600 -16.410 11.583 1.00 0.00 H new ATOM 0 HG3 LYS A 27 10.392 -16.634 10.035 1.00 0.00 H new ATOM 0 HD2 LYS A 27 10.420 -14.355 9.551 1.00 0.00 H new ATOM 0 HD3 LYS A 27 9.002 -14.016 10.523 1.00 0.00 H new ATOM 0 HE2 LYS A 27 10.475 -14.648 12.570 1.00 0.00 H new ATOM 0 HE3 LYS A 27 11.837 -14.526 11.474 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 11.783 -12.326 11.610 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 10.135 -12.259 11.204 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 10.603 -12.464 12.823 1.00 0.00 H new ATOM 411 N THR A 28 5.716 -17.434 9.271 1.00 0.00 N ATOM 412 CA THR A 28 4.402 -17.530 8.648 1.00 0.00 C ATOM 413 C THR A 28 4.420 -16.957 7.236 1.00 0.00 C ATOM 414 O THR A 28 5.383 -16.305 6.832 1.00 0.00 O ATOM 415 CB THR A 28 3.332 -16.794 9.476 1.00 0.00 C ATOM 416 OG1 THR A 28 3.922 -15.681 10.159 1.00 0.00 O ATOM 417 CG2 THR A 28 2.688 -17.732 10.485 1.00 0.00 C ATOM 0 H THR A 28 5.736 -16.883 10.129 1.00 0.00 H new ATOM 0 HA THR A 28 4.150 -18.590 8.604 1.00 0.00 H new ATOM 0 HB THR A 28 2.560 -16.435 8.795 1.00 0.00 H new ATOM 0 HG1 THR A 28 3.238 -14.999 10.324 1.00 0.00 H new ATOM 0 HG21 THR A 28 1.936 -17.189 11.058 1.00 0.00 H new ATOM 0 HG22 THR A 28 2.215 -18.562 9.960 1.00 0.00 H new ATOM 0 HG23 THR A 28 3.451 -18.118 11.162 1.00 0.00 H new ATOM 425 N ARG A 29 3.349 -17.204 6.488 1.00 0.00 N ATOM 426 CA ARG A 29 3.242 -16.712 5.120 1.00 0.00 C ATOM 427 C ARG A 29 3.326 -15.189 5.082 1.00 0.00 C ATOM 428 O ARG A 29 3.618 -14.599 4.042 1.00 0.00 O ATOM 429 CB ARG A 29 1.929 -17.177 4.489 1.00 0.00 C ATOM 430 CG ARG A 29 2.018 -18.548 3.838 1.00 0.00 C ATOM 431 CD ARG A 29 0.726 -18.909 3.122 1.00 0.00 C ATOM 432 NE ARG A 29 -0.293 -19.400 4.045 1.00 0.00 N ATOM 433 CZ ARG A 29 -1.585 -19.471 3.744 1.00 0.00 C ATOM 434 NH1 ARG A 29 -2.013 -19.085 2.550 1.00 0.00 N ATOM 435 NH2 ARG A 29 -2.452 -19.930 4.638 1.00 0.00 N ATOM 0 H ARG A 29 2.543 -17.742 6.807 1.00 0.00 H new ATOM 0 HA ARG A 29 4.076 -17.119 4.548 1.00 0.00 H new ATOM 0 HB2 ARG A 29 1.155 -17.198 5.256 1.00 0.00 H new ATOM 0 HB3 ARG A 29 1.617 -16.448 3.741 1.00 0.00 H new ATOM 0 HG2 ARG A 29 2.845 -18.562 3.128 1.00 0.00 H new ATOM 0 HG3 ARG A 29 2.237 -19.299 4.597 1.00 0.00 H new ATOM 0 HD2 ARG A 29 0.346 -18.033 2.596 1.00 0.00 H new ATOM 0 HD3 ARG A 29 0.930 -19.670 2.369 1.00 0.00 H new ATOM 0 HE ARG A 29 0.003 -19.705 4.972 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -1.350 -18.732 1.860 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -3.006 -19.141 2.322 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -2.127 -20.229 5.557 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -3.444 -19.984 4.406 1.00 0.00 H new ATOM 449 N TRP A 30 3.066 -14.559 6.222 1.00 0.00 N ATOM 450 CA TRP A 30 3.112 -13.104 6.318 1.00 0.00 C ATOM 451 C TRP A 30 4.377 -12.645 7.034 1.00 0.00 C ATOM 452 O TRP A 30 4.862 -13.312 7.949 1.00 0.00 O ATOM 453 CB TRP A 30 1.877 -12.583 7.055 1.00 0.00 C ATOM 454 CG TRP A 30 1.715 -13.163 8.427 1.00 0.00 C ATOM 455 CD1 TRP A 30 2.224 -12.665 9.593 1.00 0.00 C ATOM 456 CD2 TRP A 30 0.997 -14.351 8.776 1.00 0.00 C ATOM 457 NE1 TRP A 30 1.865 -13.472 10.645 1.00 0.00 N ATOM 458 CE2 TRP A 30 1.112 -14.513 10.171 1.00 0.00 C ATOM 459 CE3 TRP A 30 0.267 -15.293 8.047 1.00 0.00 C ATOM 460 CZ2 TRP A 30 0.525 -15.579 10.847 1.00 0.00 C ATOM 461 CZ3 TRP A 30 -0.315 -16.351 8.719 1.00 0.00 C ATOM 462 CH2 TRP A 30 -0.184 -16.487 10.108 1.00 0.00 C ATOM 0 H TRP A 30 2.821 -15.032 7.092 1.00 0.00 H new ATOM 0 HA TRP A 30 3.122 -12.698 5.307 1.00 0.00 H new ATOM 0 HB2 TRP A 30 1.940 -11.498 7.132 1.00 0.00 H new ATOM 0 HB3 TRP A 30 0.989 -12.809 6.465 1.00 0.00 H new ATOM 0 HD1 TRP A 30 2.821 -11.769 9.675 1.00 0.00 H new ATOM 0 HE1 TRP A 30 2.118 -13.320 11.621 1.00 0.00 H new ATOM 0 HE3 TRP A 30 0.159 -15.196 6.977 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 0.626 -15.686 11.917 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -0.880 -17.085 8.165 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -0.652 -17.324 10.605 1.00 0.00 H new ATOM 473 N CYS A 31 4.910 -11.503 6.612 1.00 0.00 N ATOM 474 CA CYS A 31 6.120 -10.955 7.212 1.00 0.00 C ATOM 475 C CYS A 31 5.914 -10.684 8.700 1.00 0.00 C ATOM 476 O CYS A 31 4.946 -10.036 9.097 1.00 0.00 O ATOM 477 CB CYS A 31 6.527 -9.663 6.500 1.00 0.00 C ATOM 478 SG CYS A 31 7.734 -9.905 5.156 1.00 0.00 S ATOM 0 H CYS A 31 4.522 -10.939 5.856 1.00 0.00 H new ATOM 0 HA CYS A 31 6.916 -11.691 7.100 1.00 0.00 H new ATOM 0 HB2 CYS A 31 5.635 -9.189 6.092 1.00 0.00 H new ATOM 0 HB3 CYS A 31 6.948 -8.974 7.232 1.00 0.00 H new ATOM 483 N LYS A 32 6.833 -11.186 9.519 1.00 0.00 N ATOM 484 CA LYS A 32 6.756 -10.999 10.963 1.00 0.00 C ATOM 485 C LYS A 32 8.015 -10.321 11.491 1.00 0.00 C ATOM 486 O LYS A 32 9.101 -10.484 10.934 1.00 0.00 O ATOM 487 CB LYS A 32 6.556 -12.345 11.662 1.00 0.00 C ATOM 488 CG LYS A 32 5.160 -12.918 11.491 1.00 0.00 C ATOM 489 CD LYS A 32 4.625 -13.481 12.797 1.00 0.00 C ATOM 490 CE LYS A 32 5.518 -14.588 13.335 1.00 0.00 C ATOM 491 NZ LYS A 32 5.586 -15.748 12.404 1.00 0.00 N ATOM 0 H LYS A 32 7.640 -11.726 9.207 1.00 0.00 H new ATOM 0 HA LYS A 32 5.902 -10.356 11.176 1.00 0.00 H new ATOM 0 HB2 LYS A 32 7.283 -13.058 11.273 1.00 0.00 H new ATOM 0 HB3 LYS A 32 6.763 -12.227 12.726 1.00 0.00 H new ATOM 0 HG2 LYS A 32 4.489 -12.140 11.127 1.00 0.00 H new ATOM 0 HG3 LYS A 32 5.178 -13.703 10.735 1.00 0.00 H new ATOM 0 HD2 LYS A 32 4.550 -12.682 13.535 1.00 0.00 H new ATOM 0 HD3 LYS A 32 3.618 -13.868 12.642 1.00 0.00 H new ATOM 0 HE2 LYS A 32 6.522 -14.196 13.501 1.00 0.00 H new ATOM 0 HE3 LYS A 32 5.141 -14.920 14.302 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 5.141 -16.576 12.849 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 5.084 -15.516 11.523 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 6.581 -15.963 12.189 1.00 0.00 H new ATOM 505 N TYR A 33 7.864 -9.561 12.570 1.00 0.00 N ATOM 506 CA TYR A 33 8.990 -8.858 13.174 1.00 0.00 C ATOM 507 C TYR A 33 9.952 -9.838 13.838 1.00 0.00 C ATOM 508 O TYR A 33 9.545 -10.898 14.312 1.00 0.00 O ATOM 509 CB TYR A 33 8.491 -7.840 14.201 1.00 0.00 C ATOM 510 CG TYR A 33 7.501 -8.413 15.190 1.00 0.00 C ATOM 511 CD1 TYR A 33 7.895 -9.357 16.130 1.00 0.00 C ATOM 512 CD2 TYR A 33 6.171 -8.012 15.182 1.00 0.00 C ATOM 513 CE1 TYR A 33 6.994 -9.884 17.035 1.00 0.00 C ATOM 514 CE2 TYR A 33 5.263 -8.532 16.084 1.00 0.00 C ATOM 515 CZ TYR A 33 5.679 -9.468 17.008 1.00 0.00 C ATOM 516 OH TYR A 33 4.777 -9.990 17.907 1.00 0.00 O ATOM 0 H TYR A 33 6.973 -9.416 13.044 1.00 0.00 H new ATOM 0 HA TYR A 33 9.525 -8.333 12.382 1.00 0.00 H new ATOM 0 HB2 TYR A 33 9.345 -7.438 14.746 1.00 0.00 H new ATOM 0 HB3 TYR A 33 8.026 -7.005 13.676 1.00 0.00 H new ATOM 0 HD1 TYR A 33 8.924 -9.685 16.154 1.00 0.00 H new ATOM 0 HD2 TYR A 33 5.841 -7.281 14.458 1.00 0.00 H new ATOM 0 HE1 TYR A 33 7.317 -10.617 17.759 1.00 0.00 H new ATOM 0 HE2 TYR A 33 4.233 -8.207 16.066 1.00 0.00 H new ATOM 0 HH TYR A 33 3.895 -9.591 17.754 1.00 0.00 H new