USER MOD reduce.3.24.130724 H: found=0, std=0, add=224, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 226 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 Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HE2:sc= -3.09! C(o=-3.1!,f=-9.4!) USER MOD Single : A 20 ASN :FLIP amide:sc= -1.15 F(o=-2,f=-1.2) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot -169:sc= 0.928 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 ASN : amide:sc= 1 K(o=1,f=-0.47) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot 92:sc= 0.0816 USER MOD ----------------------------------------------------------------- ATOM 36 N PHE A 4 11.141 -6.104 7.010 1.00 0.00 N ATOM 37 CA PHE A 4 10.013 -5.357 7.639 1.00 0.00 C ATOM 38 C PHE A 4 8.751 -5.432 6.761 1.00 0.00 C ATOM 39 O PHE A 4 8.177 -6.492 6.596 1.00 0.00 O ATOM 40 CB PHE A 4 10.538 -3.917 7.793 1.00 0.00 C ATOM 41 CG PHE A 4 9.688 -3.128 8.778 1.00 0.00 C ATOM 42 CD1 PHE A 4 8.564 -3.709 9.391 1.00 0.00 C ATOM 43 CD2 PHE A 4 10.031 -1.800 9.076 1.00 0.00 C ATOM 44 CE1 PHE A 4 7.788 -2.966 10.294 1.00 0.00 C ATOM 45 CE2 PHE A 4 9.256 -1.059 9.980 1.00 0.00 C ATOM 46 CZ PHE A 4 8.133 -1.640 10.590 1.00 0.00 C ATOM 0 HA PHE A 4 9.714 -5.773 8.601 1.00 0.00 H new ATOM 0 HB2 PHE A 4 11.572 -3.938 8.136 1.00 0.00 H new ATOM 0 HB3 PHE A 4 10.534 -3.419 6.823 1.00 0.00 H new ATOM 0 HD1 PHE A 4 8.297 -4.731 9.166 1.00 0.00 H new ATOM 0 HD2 PHE A 4 10.893 -1.348 8.608 1.00 0.00 H new ATOM 0 HE1 PHE A 4 6.925 -3.416 10.761 1.00 0.00 H new ATOM 0 HE2 PHE A 4 9.524 -0.038 10.208 1.00 0.00 H new ATOM 0 HZ PHE A 4 7.537 -1.067 11.285 1.00 0.00 H new ATOM 56 N CYS A 5 8.308 -4.327 6.215 1.00 0.00 N ATOM 57 CA CYS A 5 7.074 -4.336 5.364 1.00 0.00 C ATOM 58 C CYS A 5 7.437 -4.453 3.881 1.00 0.00 C ATOM 59 O CYS A 5 8.594 -4.582 3.516 1.00 0.00 O ATOM 60 CB CYS A 5 6.399 -2.980 5.626 1.00 0.00 C ATOM 61 SG CYS A 5 7.300 -1.678 4.729 1.00 0.00 S ATOM 0 H CYS A 5 8.749 -3.413 6.322 1.00 0.00 H new ATOM 0 HA CYS A 5 6.428 -5.180 5.604 1.00 0.00 H new ATOM 0 HB2 CYS A 5 5.359 -3.009 5.300 1.00 0.00 H new ATOM 0 HB3 CYS A 5 6.393 -2.764 6.694 1.00 0.00 H new ATOM 66 N LYS A 6 6.454 -4.383 3.019 1.00 0.00 N ATOM 67 CA LYS A 6 6.721 -4.458 1.557 1.00 0.00 C ATOM 68 C LYS A 6 6.434 -3.091 0.924 1.00 0.00 C ATOM 69 O LYS A 6 5.504 -2.404 1.313 1.00 0.00 O ATOM 70 CB LYS A 6 5.761 -5.523 1.019 1.00 0.00 C ATOM 71 CG LYS A 6 6.558 -6.746 0.541 1.00 0.00 C ATOM 72 CD LYS A 6 6.908 -7.646 1.736 1.00 0.00 C ATOM 73 CE LYS A 6 6.564 -9.108 1.407 1.00 0.00 C ATOM 74 NZ LYS A 6 7.446 -9.936 2.283 1.00 0.00 N ATOM 0 H LYS A 6 5.471 -4.276 3.271 1.00 0.00 H new ATOM 0 HA LYS A 6 7.756 -4.715 1.330 1.00 0.00 H new ATOM 0 HB2 LYS A 6 5.057 -5.818 1.797 1.00 0.00 H new ATOM 0 HB3 LYS A 6 5.174 -5.115 0.196 1.00 0.00 H new ATOM 0 HG2 LYS A 6 5.975 -7.307 -0.189 1.00 0.00 H new ATOM 0 HG3 LYS A 6 7.470 -6.422 0.040 1.00 0.00 H new ATOM 0 HD2 LYS A 6 7.968 -7.557 1.972 1.00 0.00 H new ATOM 0 HD3 LYS A 6 6.357 -7.323 2.619 1.00 0.00 H new ATOM 0 HE2 LYS A 6 5.512 -9.316 1.601 1.00 0.00 H new ATOM 0 HE3 LYS A 6 6.743 -9.325 0.354 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 7.261 -10.944 2.108 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 8.442 -9.725 2.072 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 7.250 -9.716 3.280 1.00 0.00 H new ATOM 88 N ALA A 7 7.228 -2.685 -0.026 1.00 0.00 N ATOM 89 CA ALA A 7 7.013 -1.353 -0.671 1.00 0.00 C ATOM 90 C ALA A 7 5.824 -1.400 -1.639 1.00 0.00 C ATOM 91 O ALA A 7 5.042 -2.338 -1.647 1.00 0.00 O ATOM 92 CB ALA A 7 8.312 -1.061 -1.429 1.00 0.00 C ATOM 0 H ALA A 7 8.020 -3.217 -0.387 1.00 0.00 H new ATOM 0 HA ALA A 7 6.784 -0.581 0.063 1.00 0.00 H new ATOM 0 HB1 ALA A 7 8.232 -0.097 -1.931 1.00 0.00 H new ATOM 0 HB2 ALA A 7 9.145 -1.037 -0.727 1.00 0.00 H new ATOM 0 HB3 ALA A 7 8.484 -1.842 -2.170 1.00 0.00 H new ATOM 98 N ASP A 8 5.686 -0.387 -2.454 1.00 0.00 N ATOM 99 CA ASP A 8 4.555 -0.346 -3.431 1.00 0.00 C ATOM 100 C ASP A 8 4.819 -1.309 -4.589 1.00 0.00 C ATOM 101 O ASP A 8 5.894 -1.860 -4.721 1.00 0.00 O ATOM 102 CB ASP A 8 4.469 1.106 -3.930 1.00 0.00 C ATOM 103 CG ASP A 8 5.806 1.544 -4.522 1.00 0.00 C ATOM 104 OD1 ASP A 8 6.033 1.279 -5.689 1.00 0.00 O ATOM 105 OD2 ASP A 8 6.578 2.140 -3.799 1.00 0.00 O ATOM 0 H ASP A 8 6.311 0.418 -2.486 1.00 0.00 H new ATOM 0 HA ASP A 8 3.616 -0.655 -2.971 1.00 0.00 H new ATOM 0 HB2 ASP A 8 3.685 1.193 -4.682 1.00 0.00 H new ATOM 0 HB3 ASP A 8 4.195 1.765 -3.106 1.00 0.00 H new ATOM 110 N GLU A 9 3.818 -1.542 -5.403 1.00 0.00 N ATOM 111 CA GLU A 9 3.930 -2.491 -6.561 1.00 0.00 C ATOM 112 C GLU A 9 4.005 -3.942 -6.061 1.00 0.00 C ATOM 113 O GLU A 9 3.413 -4.829 -6.635 1.00 0.00 O ATOM 114 CB GLU A 9 5.210 -2.100 -7.313 1.00 0.00 C ATOM 115 CG GLU A 9 5.033 -2.379 -8.808 1.00 0.00 C ATOM 116 CD GLU A 9 6.396 -2.627 -9.449 1.00 0.00 C ATOM 117 OE1 GLU A 9 7.084 -3.529 -9.002 1.00 0.00 O ATOM 118 OE2 GLU A 9 6.729 -1.917 -10.376 1.00 0.00 O ATOM 0 H GLU A 9 2.902 -1.103 -5.312 1.00 0.00 H new ATOM 0 HA GLU A 9 3.060 -2.429 -7.215 1.00 0.00 H new ATOM 0 HB2 GLU A 9 5.430 -1.044 -7.153 1.00 0.00 H new ATOM 0 HB3 GLU A 9 6.058 -2.664 -6.925 1.00 0.00 H new ATOM 0 HG2 GLU A 9 4.389 -3.247 -8.952 1.00 0.00 H new ATOM 0 HG3 GLU A 9 4.542 -1.534 -9.290 1.00 0.00 H new ATOM 125 N LYS A 10 4.699 -4.187 -4.987 1.00 0.00 N ATOM 126 CA LYS A 10 4.805 -5.573 -4.445 1.00 0.00 C ATOM 127 C LYS A 10 3.408 -6.160 -4.242 1.00 0.00 C ATOM 128 O LYS A 10 2.680 -5.730 -3.376 1.00 0.00 O ATOM 129 CB LYS A 10 5.537 -5.422 -3.107 1.00 0.00 C ATOM 130 CG LYS A 10 6.948 -4.855 -3.343 1.00 0.00 C ATOM 131 CD LYS A 10 7.789 -5.844 -4.170 1.00 0.00 C ATOM 132 CE LYS A 10 8.429 -5.112 -5.365 1.00 0.00 C ATOM 133 NZ LYS A 10 9.644 -5.903 -5.722 1.00 0.00 N ATOM 0 H LYS A 10 5.204 -3.479 -4.454 1.00 0.00 H new ATOM 0 HA LYS A 10 5.336 -6.247 -5.118 1.00 0.00 H new ATOM 0 HB2 LYS A 10 4.975 -4.760 -2.448 1.00 0.00 H new ATOM 0 HB3 LYS A 10 5.603 -6.389 -2.607 1.00 0.00 H new ATOM 0 HG2 LYS A 10 6.881 -3.900 -3.864 1.00 0.00 H new ATOM 0 HG3 LYS A 10 7.435 -4.664 -2.387 1.00 0.00 H new ATOM 0 HD2 LYS A 10 8.565 -6.287 -3.545 1.00 0.00 H new ATOM 0 HD3 LYS A 10 7.161 -6.661 -4.526 1.00 0.00 H new ATOM 0 HE2 LYS A 10 7.737 -5.056 -6.206 1.00 0.00 H new ATOM 0 HE3 LYS A 10 8.693 -4.088 -5.101 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 10.124 -5.456 -6.529 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 10.290 -5.933 -4.908 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 9.365 -6.871 -5.978 1.00 0.00 H new ATOM 162 N CYS A 12 0.629 -8.616 -3.015 1.00 0.00 N ATOM 163 CA CYS A 12 0.483 -9.441 -1.781 1.00 0.00 C ATOM 164 C CYS A 12 -1.011 -9.678 -1.483 1.00 0.00 C ATOM 165 O CYS A 12 -1.842 -9.500 -2.348 1.00 0.00 O ATOM 166 CB CYS A 12 1.168 -8.605 -0.691 1.00 0.00 C ATOM 167 SG CYS A 12 -0.048 -7.559 0.145 1.00 0.00 S ATOM 0 HA CYS A 12 0.929 -10.432 -1.861 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.652 -9.262 0.032 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.949 -7.986 -1.133 1.00 0.00 H new ATOM 172 N GLU A 13 -1.356 -10.089 -0.285 1.00 0.00 N ATOM 173 CA GLU A 13 -2.793 -10.342 0.031 1.00 0.00 C ATOM 174 C GLU A 13 -3.424 -9.162 0.787 1.00 0.00 C ATOM 175 O GLU A 13 -4.502 -8.712 0.451 1.00 0.00 O ATOM 176 CB GLU A 13 -2.789 -11.593 0.913 1.00 0.00 C ATOM 177 CG GLU A 13 -2.486 -12.828 0.062 1.00 0.00 C ATOM 178 CD GLU A 13 -3.757 -13.659 -0.106 1.00 0.00 C ATOM 179 OE1 GLU A 13 -4.242 -14.175 0.887 1.00 0.00 O ATOM 180 OE2 GLU A 13 -4.230 -13.763 -1.221 1.00 0.00 O ATOM 0 H GLU A 13 -0.706 -10.259 0.482 1.00 0.00 H new ATOM 0 HA GLU A 13 -3.381 -10.469 -0.878 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -2.042 -11.491 1.701 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -3.756 -11.706 1.403 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -2.106 -12.525 -0.914 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -1.708 -13.427 0.536 1.00 0.00 H new ATOM 187 N TYR A 14 -2.776 -8.666 1.815 1.00 0.00 N ATOM 188 CA TYR A 14 -3.361 -7.529 2.594 1.00 0.00 C ATOM 189 C TYR A 14 -2.388 -6.348 2.645 1.00 0.00 C ATOM 190 O TYR A 14 -1.236 -6.462 2.288 1.00 0.00 O ATOM 191 CB TYR A 14 -3.578 -8.078 4.006 1.00 0.00 C ATOM 192 CG TYR A 14 -4.670 -9.124 3.986 1.00 0.00 C ATOM 193 CD1 TYR A 14 -4.417 -10.390 3.451 1.00 0.00 C ATOM 194 CD2 TYR A 14 -5.937 -8.824 4.499 1.00 0.00 C ATOM 195 CE1 TYR A 14 -5.426 -11.357 3.427 1.00 0.00 C ATOM 196 CE2 TYR A 14 -6.950 -9.790 4.476 1.00 0.00 C ATOM 197 CZ TYR A 14 -6.693 -11.061 3.941 1.00 0.00 C ATOM 198 OH TYR A 14 -7.689 -12.020 3.923 1.00 0.00 O ATOM 0 H TYR A 14 -1.871 -8.998 2.147 1.00 0.00 H new ATOM 0 HA TYR A 14 -4.283 -7.167 2.140 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -2.652 -8.512 4.384 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -3.850 -7.268 4.683 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -3.439 -10.622 3.055 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -6.134 -7.846 4.913 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -5.227 -12.334 3.011 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -7.928 -9.557 4.870 1.00 0.00 H new ATOM 0 HH TYR A 14 -8.506 -11.651 4.319 1.00 0.00 H new ATOM 208 N HIS A 15 -2.835 -5.217 3.117 1.00 0.00 N ATOM 209 CA HIS A 15 -1.911 -4.035 3.210 1.00 0.00 C ATOM 210 C HIS A 15 -1.137 -4.097 4.528 1.00 0.00 C ATOM 211 O HIS A 15 -0.074 -3.534 4.644 1.00 0.00 O ATOM 212 CB HIS A 15 -2.755 -2.737 3.152 1.00 0.00 C ATOM 213 CG HIS A 15 -4.199 -3.021 2.838 1.00 0.00 C ATOM 214 ND1 HIS A 15 -5.117 -3.274 3.843 1.00 0.00 N ATOM 215 CD2 HIS A 15 -4.894 -3.153 1.653 1.00 0.00 C ATOM 216 CE1 HIS A 15 -6.289 -3.555 3.259 1.00 0.00 C ATOM 217 NE2 HIS A 15 -6.213 -3.493 1.927 1.00 0.00 N ATOM 0 H HIS A 15 -3.788 -5.054 3.441 1.00 0.00 H new ATOM 0 HA HIS A 15 -1.202 -4.047 2.382 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -2.687 -2.216 4.107 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -2.343 -2.070 2.395 1.00 0.00 H new ATOM 0 HD1 HIS A 15 -4.934 -3.251 4.846 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -4.477 -3.014 0.666 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -7.190 -3.803 3.801 1.00 0.00 H new ATOM 225 N ALA A 16 -1.677 -4.772 5.518 1.00 0.00 N ATOM 226 CA ALA A 16 -0.984 -4.873 6.855 1.00 0.00 C ATOM 227 C ALA A 16 0.537 -5.105 6.715 1.00 0.00 C ATOM 228 O ALA A 16 1.324 -4.436 7.352 1.00 0.00 O ATOM 229 CB ALA A 16 -1.642 -6.069 7.556 1.00 0.00 C ATOM 0 H ALA A 16 -2.571 -5.260 5.462 1.00 0.00 H new ATOM 0 HA ALA A 16 -1.088 -3.944 7.415 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -1.191 -6.208 8.538 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -2.710 -5.881 7.670 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -1.494 -6.968 6.958 1.00 0.00 H new ATOM 235 N ASP A 17 0.956 -6.049 5.906 1.00 0.00 N ATOM 236 CA ASP A 17 2.437 -6.305 5.751 1.00 0.00 C ATOM 237 C ASP A 17 3.057 -5.304 4.760 1.00 0.00 C ATOM 238 O ASP A 17 4.243 -5.021 4.796 1.00 0.00 O ATOM 239 CB ASP A 17 2.553 -7.762 5.243 1.00 0.00 C ATOM 240 CG ASP A 17 2.778 -7.809 3.727 1.00 0.00 C ATOM 241 OD1 ASP A 17 1.896 -7.382 3.003 1.00 0.00 O ATOM 242 OD2 ASP A 17 3.824 -8.287 3.314 1.00 0.00 O ATOM 0 H ASP A 17 0.350 -6.651 5.349 1.00 0.00 H new ATOM 0 HA ASP A 17 2.978 -6.174 6.688 1.00 0.00 H new ATOM 0 HB2 ASP A 17 3.378 -8.261 5.751 1.00 0.00 H new ATOM 0 HB3 ASP A 17 1.645 -8.310 5.495 1.00 0.00 H new ATOM 247 N CYS A 18 2.263 -4.767 3.883 1.00 0.00 N ATOM 248 CA CYS A 18 2.780 -3.784 2.890 1.00 0.00 C ATOM 249 C CYS A 18 2.876 -2.389 3.518 1.00 0.00 C ATOM 250 O CYS A 18 2.135 -2.055 4.417 1.00 0.00 O ATOM 251 CB CYS A 18 1.735 -3.793 1.778 1.00 0.00 C ATOM 252 SG CYS A 18 2.317 -2.803 0.383 1.00 0.00 S ATOM 0 H CYS A 18 1.266 -4.968 3.809 1.00 0.00 H new ATOM 0 HA CYS A 18 3.778 -4.036 2.532 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.543 -4.816 1.455 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.791 -3.394 2.150 1.00 0.00 H new ATOM 257 N CYS A 19 3.767 -1.556 3.043 1.00 0.00 N ATOM 258 CA CYS A 19 3.870 -0.179 3.622 1.00 0.00 C ATOM 259 C CYS A 19 2.912 0.778 2.901 1.00 0.00 C ATOM 260 O CYS A 19 3.020 1.984 3.016 1.00 0.00 O ATOM 261 CB CYS A 19 5.329 0.247 3.445 1.00 0.00 C ATOM 262 SG CYS A 19 6.204 -0.002 5.014 1.00 0.00 S ATOM 0 H CYS A 19 4.421 -1.764 2.289 1.00 0.00 H new ATOM 0 HA CYS A 19 3.588 -0.160 4.675 1.00 0.00 H new ATOM 0 HB2 CYS A 19 5.799 -0.337 2.654 1.00 0.00 H new ATOM 0 HB3 CYS A 19 5.383 1.293 3.144 1.00 0.00 H new ATOM 267 N ASN A 20 1.959 0.244 2.174 1.00 0.00 N ATOM 268 CA ASN A 20 0.965 1.095 1.455 1.00 0.00 C ATOM 269 C ASN A 20 -0.381 0.361 1.474 1.00 0.00 C ATOM 270 O ASN A 20 -0.835 -0.069 2.511 1.00 0.00 O ATOM 271 CB ASN A 20 1.477 1.251 0.008 1.00 0.00 C ATOM 272 CG ASN A 20 2.985 1.500 -0.015 1.00 0.00 C ATOM 273 OD1 ASN A 20 3.793 0.494 0.130 1.00 0.00 O flip ATOM 274 ND2 ASN A 20 3.429 2.618 -0.181 1.00 0.00 N flip ATOM 0 H ASN A 20 1.828 -0.760 2.048 1.00 0.00 H new ATOM 0 HA ASN A 20 0.841 2.076 1.914 1.00 0.00 H new ATOM 0 HB2 ASN A 20 1.244 0.352 -0.563 1.00 0.00 H new ATOM 0 HB3 ASN A 20 0.960 2.079 -0.477 1.00 0.00 H new ATOM 0 HD21 ASN A 20 2.793 3.408 -0.295 1.00 0.00 H new ATOM 0 HD22 ASN A 20 4.438 2.768 -0.207 1.00 0.00 H new ATOM 281 N CYS A 21 -1.005 0.183 0.346 1.00 0.00 N ATOM 282 CA CYS A 21 -2.303 -0.550 0.314 1.00 0.00 C ATOM 283 C CYS A 21 -2.229 -1.673 -0.720 1.00 0.00 C ATOM 284 O CYS A 21 -2.108 -1.425 -1.904 1.00 0.00 O ATOM 285 CB CYS A 21 -3.349 0.490 -0.100 1.00 0.00 C ATOM 286 SG CYS A 21 -4.703 0.514 1.105 1.00 0.00 S ATOM 0 H CYS A 21 -0.673 0.514 -0.560 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.548 -1.002 1.275 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.889 1.476 -0.163 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.736 0.255 -1.091 1.00 0.00 H new ATOM 291 N CYS A 22 -2.308 -2.906 -0.303 1.00 0.00 N ATOM 292 CA CYS A 22 -2.252 -4.019 -1.297 1.00 0.00 C ATOM 293 C CYS A 22 -3.611 -4.135 -1.972 1.00 0.00 C ATOM 294 O CYS A 22 -4.638 -4.000 -1.333 1.00 0.00 O ATOM 295 CB CYS A 22 -1.942 -5.292 -0.502 1.00 0.00 C ATOM 296 SG CYS A 22 -0.478 -6.108 -1.195 1.00 0.00 S ATOM 0 H CYS A 22 -2.408 -3.191 0.671 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.497 -3.852 -2.065 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.770 -5.045 0.546 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.796 -5.969 -0.534 1.00 0.00 H new ATOM 301 N LEU A 23 -3.629 -4.355 -3.253 1.00 0.00 N ATOM 302 CA LEU A 23 -4.935 -4.458 -3.961 1.00 0.00 C ATOM 303 C LEU A 23 -4.898 -5.613 -4.968 1.00 0.00 C ATOM 304 O LEU A 23 -3.999 -6.427 -4.924 1.00 0.00 O ATOM 305 CB LEU A 23 -5.095 -3.106 -4.659 1.00 0.00 C ATOM 306 CG LEU A 23 -6.507 -2.565 -4.417 1.00 0.00 C ATOM 307 CD1 LEU A 23 -6.525 -1.766 -3.115 1.00 0.00 C ATOM 308 CD2 LEU A 23 -6.911 -1.649 -5.574 1.00 0.00 C ATOM 0 H LEU A 23 -2.802 -4.468 -3.840 1.00 0.00 H new ATOM 0 HA LEU A 23 -5.770 -4.667 -3.292 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -4.355 -2.401 -4.281 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -4.915 -3.214 -5.729 1.00 0.00 H new ATOM 0 HG LEU A 23 -7.207 -3.398 -4.350 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -7.529 -1.379 -2.939 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -6.235 -2.413 -2.287 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -5.824 -0.935 -3.188 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -7.916 -1.265 -5.400 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -6.211 -0.816 -5.640 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -6.894 -2.212 -6.507 1.00 0.00 H new ATOM 320 N SER A 24 -5.874 -5.671 -5.858 1.00 0.00 N ATOM 321 CA SER A 24 -5.970 -6.757 -6.905 1.00 0.00 C ATOM 322 C SER A 24 -4.696 -7.609 -6.993 1.00 0.00 C ATOM 323 O SER A 24 -4.719 -8.801 -6.733 1.00 0.00 O ATOM 324 CB SER A 24 -6.207 -6.002 -8.218 1.00 0.00 C ATOM 325 OG SER A 24 -6.476 -6.927 -9.268 1.00 0.00 O ATOM 0 H SER A 24 -6.631 -4.989 -5.903 1.00 0.00 H new ATOM 0 HA SER A 24 -6.765 -7.463 -6.667 1.00 0.00 H new ATOM 0 HB2 SER A 24 -7.044 -5.313 -8.105 1.00 0.00 H new ATOM 0 HB3 SER A 24 -5.331 -5.402 -8.466 1.00 0.00 H new ATOM 0 HG SER A 24 -6.628 -6.438 -10.104 1.00 0.00 H new ATOM 331 N GLY A 25 -3.592 -7.013 -7.341 1.00 0.00 N ATOM 332 CA GLY A 25 -2.327 -7.799 -7.425 1.00 0.00 C ATOM 333 C GLY A 25 -1.113 -6.873 -7.382 1.00 0.00 C ATOM 334 O GLY A 25 -0.220 -6.991 -8.192 1.00 0.00 O ATOM 0 H GLY A 25 -3.508 -6.023 -7.570 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -2.279 -8.509 -6.599 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -2.315 -8.381 -8.347 1.00 0.00 H new ATOM 338 N ILE A 26 -1.069 -5.955 -6.439 1.00 0.00 N ATOM 339 CA ILE A 26 0.100 -5.019 -6.353 1.00 0.00 C ATOM 340 C ILE A 26 -0.043 -4.072 -5.144 1.00 0.00 C ATOM 341 O ILE A 26 -1.133 -3.674 -4.769 1.00 0.00 O ATOM 342 CB ILE A 26 0.096 -4.242 -7.691 1.00 0.00 C ATOM 343 CG1 ILE A 26 1.344 -4.607 -8.497 1.00 0.00 C ATOM 344 CG2 ILE A 26 0.097 -2.730 -7.456 1.00 0.00 C ATOM 345 CD1 ILE A 26 1.071 -4.411 -9.986 1.00 0.00 C ATOM 0 H ILE A 26 -1.789 -5.815 -5.730 1.00 0.00 H new ATOM 0 HA ILE A 26 1.041 -5.549 -6.204 1.00 0.00 H new ATOM 0 HB ILE A 26 -0.809 -4.515 -8.234 1.00 0.00 H new ATOM 0 HG12 ILE A 26 2.184 -3.985 -8.187 1.00 0.00 H new ATOM 0 HG13 ILE A 26 1.625 -5.642 -8.302 1.00 0.00 H new ATOM 0 HG21 ILE A 26 0.094 -2.213 -8.415 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -0.791 -2.449 -6.890 1.00 0.00 H new ATOM 0 HG23 ILE A 26 0.989 -2.450 -6.895 1.00 0.00 H new ATOM 0 HD11 ILE A 26 1.962 -4.672 -10.557 1.00 0.00 H new ATOM 0 HD12 ILE A 26 0.244 -5.052 -10.292 1.00 0.00 H new ATOM 0 HD13 ILE A 26 0.812 -3.369 -10.174 1.00 0.00 H new ATOM 357 N CYS A 27 1.059 -3.712 -4.539 1.00 0.00 N ATOM 358 CA CYS A 27 1.013 -2.792 -3.361 1.00 0.00 C ATOM 359 C CYS A 27 0.847 -1.339 -3.844 1.00 0.00 C ATOM 360 O CYS A 27 1.775 -0.736 -4.336 1.00 0.00 O ATOM 361 CB CYS A 27 2.351 -2.967 -2.636 1.00 0.00 C ATOM 362 SG CYS A 27 2.117 -4.040 -1.199 1.00 0.00 S ATOM 0 H CYS A 27 1.994 -4.017 -4.811 1.00 0.00 H new ATOM 0 HA CYS A 27 0.176 -3.017 -2.701 1.00 0.00 H new ATOM 0 HB2 CYS A 27 3.089 -3.400 -3.311 1.00 0.00 H new ATOM 0 HB3 CYS A 27 2.737 -1.997 -2.321 1.00 0.00 H new ATOM 367 N ALA A 28 -0.322 -0.777 -3.719 1.00 0.00 N ATOM 368 CA ALA A 28 -0.525 0.633 -4.192 1.00 0.00 C ATOM 369 C ALA A 28 -0.845 1.577 -3.025 1.00 0.00 C ATOM 370 O ALA A 28 -1.290 1.146 -1.980 1.00 0.00 O ATOM 371 CB ALA A 28 -1.712 0.563 -5.154 1.00 0.00 C ATOM 0 H ALA A 28 -1.144 -1.224 -3.314 1.00 0.00 H new ATOM 0 HA ALA A 28 0.375 1.025 -4.665 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -1.923 1.559 -5.544 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -1.472 -0.107 -5.980 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -2.588 0.187 -4.625 1.00 0.00 H new ATOM 392 N SER A 30 -2.840 4.521 -0.919 1.00 0.00 N ATOM 393 CA SER A 30 -4.293 4.822 -0.728 1.00 0.00 C ATOM 394 C SER A 30 -4.507 5.466 0.651 1.00 0.00 C ATOM 395 O SER A 30 -4.102 4.925 1.664 1.00 0.00 O ATOM 396 CB SER A 30 -5.010 3.471 -0.810 1.00 0.00 C ATOM 397 OG SER A 30 -6.281 3.652 -1.426 1.00 0.00 O ATOM 0 HA SER A 30 -4.674 5.517 -1.477 1.00 0.00 H new ATOM 0 HB2 SER A 30 -4.412 2.763 -1.384 1.00 0.00 H new ATOM 0 HB3 SER A 30 -5.133 3.050 0.188 1.00 0.00 H new ATOM 0 HG SER A 30 -6.813 2.835 -1.325 1.00 0.00 H new ATOM 403 N THR A 31 -5.128 6.613 0.696 1.00 0.00 N ATOM 404 CA THR A 31 -5.348 7.287 2.007 1.00 0.00 C ATOM 405 C THR A 31 -6.583 6.702 2.716 1.00 0.00 C ATOM 406 O THR A 31 -7.693 7.134 2.498 1.00 0.00 O ATOM 407 CB THR A 31 -5.516 8.785 1.670 1.00 0.00 C ATOM 408 OG1 THR A 31 -5.658 9.535 2.869 1.00 0.00 O ATOM 409 CG2 THR A 31 -6.746 9.004 0.782 1.00 0.00 C ATOM 0 H THR A 31 -5.492 7.111 -0.116 1.00 0.00 H new ATOM 0 HA THR A 31 -4.519 7.138 2.699 1.00 0.00 H new ATOM 0 HB THR A 31 -4.629 9.119 1.131 1.00 0.00 H new ATOM 0 HG1 THR A 31 -5.763 10.485 2.650 1.00 0.00 H new ATOM 0 HG21 THR A 31 -6.847 10.065 0.556 1.00 0.00 H new ATOM 0 HG22 THR A 31 -6.629 8.445 -0.146 1.00 0.00 H new ATOM 0 HG23 THR A 31 -7.638 8.658 1.304 1.00 0.00 H new ATOM 417 N ASN A 32 -6.366 5.708 3.551 1.00 0.00 N ATOM 418 CA ASN A 32 -7.478 5.022 4.325 1.00 0.00 C ATOM 419 C ASN A 32 -8.861 5.641 4.076 1.00 0.00 C ATOM 420 O ASN A 32 -9.265 6.590 4.725 1.00 0.00 O ATOM 421 CB ASN A 32 -7.108 5.148 5.818 1.00 0.00 C ATOM 422 CG ASN A 32 -6.488 6.521 6.128 1.00 0.00 C ATOM 423 OD1 ASN A 32 -5.420 6.597 6.705 1.00 0.00 O ATOM 424 ND2 ASN A 32 -7.113 7.613 5.788 1.00 0.00 N ATOM 0 H ASN A 32 -5.439 5.327 3.739 1.00 0.00 H new ATOM 0 HA ASN A 32 -7.557 3.985 3.998 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -7.999 5.003 6.429 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -6.405 4.360 6.088 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -6.706 8.523 6.006 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -8.009 7.558 5.304 1.00 0.00 H new ATOM 431 N TRP A 33 -9.593 5.094 3.147 1.00 0.00 N ATOM 432 CA TRP A 33 -10.960 5.630 2.852 1.00 0.00 C ATOM 433 C TRP A 33 -11.972 4.488 2.716 1.00 0.00 C ATOM 434 O TRP A 33 -13.026 4.520 3.323 1.00 0.00 O ATOM 435 CB TRP A 33 -10.842 6.471 1.553 1.00 0.00 C ATOM 436 CG TRP A 33 -10.119 5.740 0.451 1.00 0.00 C ATOM 437 CD1 TRP A 33 -8.840 5.287 0.504 1.00 0.00 C ATOM 438 CD2 TRP A 33 -10.612 5.402 -0.881 1.00 0.00 C ATOM 439 NE1 TRP A 33 -8.527 4.691 -0.701 1.00 0.00 N ATOM 440 CE2 TRP A 33 -9.581 4.737 -1.591 1.00 0.00 C ATOM 441 CE3 TRP A 33 -11.835 5.611 -1.537 1.00 0.00 C ATOM 442 CZ2 TRP A 33 -9.769 4.287 -2.898 1.00 0.00 C ATOM 443 CZ3 TRP A 33 -12.026 5.161 -2.850 1.00 0.00 C ATOM 444 CH2 TRP A 33 -10.991 4.502 -3.533 1.00 0.00 C ATOM 0 H TRP A 33 -9.308 4.298 2.576 1.00 0.00 H new ATOM 0 HA TRP A 33 -11.326 6.257 3.665 1.00 0.00 H new ATOM 0 HB2 TRP A 33 -11.840 6.743 1.209 1.00 0.00 H new ATOM 0 HB3 TRP A 33 -10.316 7.400 1.773 1.00 0.00 H new ATOM 0 HD1 TRP A 33 -8.176 5.378 1.351 1.00 0.00 H new ATOM 0 HE1 TRP A 33 -7.623 4.267 -0.909 1.00 0.00 H new ATOM 0 HE3 TRP A 33 -12.636 6.123 -1.025 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 -8.971 3.774 -3.415 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 -12.975 5.322 -3.340 1.00 0.00 H new ATOM 0 HH2 TRP A 33 -11.141 4.163 -4.547 1.00 0.00 H new ATOM 455 N ILE A 34 -11.662 3.480 1.953 1.00 0.00 N ATOM 456 CA ILE A 34 -12.614 2.330 1.806 1.00 0.00 C ATOM 457 C ILE A 34 -11.996 1.035 2.352 1.00 0.00 C ATOM 458 O ILE A 34 -12.697 0.077 2.622 1.00 0.00 O ATOM 459 CB ILE A 34 -12.892 2.197 0.302 1.00 0.00 C ATOM 460 CG1 ILE A 34 -11.578 2.012 -0.465 1.00 0.00 C ATOM 461 CG2 ILE A 34 -13.600 3.453 -0.207 1.00 0.00 C ATOM 462 CD1 ILE A 34 -11.875 1.543 -1.888 1.00 0.00 C ATOM 0 H ILE A 34 -10.794 3.396 1.423 1.00 0.00 H new ATOM 0 HA ILE A 34 -13.531 2.505 2.369 1.00 0.00 H new ATOM 0 HB ILE A 34 -13.528 1.327 0.140 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -11.024 2.951 -0.489 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -10.948 1.283 0.044 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -13.795 3.353 -1.275 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -14.544 3.579 0.324 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -12.967 4.323 -0.033 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -10.939 1.412 -2.431 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -12.410 0.594 -1.854 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -12.488 2.287 -2.396 1.00 0.00 H new ATOM 474 N LEU A 35 -10.696 0.988 2.514 1.00 0.00 N ATOM 475 CA LEU A 35 -10.042 -0.252 3.039 1.00 0.00 C ATOM 476 C LEU A 35 -9.916 -0.175 4.570 1.00 0.00 C ATOM 477 O LEU A 35 -9.120 0.592 5.079 1.00 0.00 O ATOM 478 CB LEU A 35 -8.652 -0.282 2.387 1.00 0.00 C ATOM 479 CG LEU A 35 -8.670 -1.169 1.135 1.00 0.00 C ATOM 480 CD1 LEU A 35 -9.741 -0.683 0.159 1.00 0.00 C ATOM 481 CD2 LEU A 35 -7.306 -1.099 0.447 1.00 0.00 C ATOM 0 H LEU A 35 -10.058 1.756 2.305 1.00 0.00 H new ATOM 0 HA LEU A 35 -10.617 -1.149 2.809 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -8.346 0.730 2.120 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -7.917 -0.660 3.098 1.00 0.00 H new ATOM 0 HG LEU A 35 -8.891 -2.194 1.432 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -9.744 -1.320 -0.725 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -10.718 -0.726 0.640 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -9.526 0.344 -0.135 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -7.315 -1.728 -0.443 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -7.095 -0.069 0.161 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -6.534 -1.451 1.132 1.00 0.00 H new ATOM 493 N PRO A 36 -10.709 -0.963 5.256 1.00 0.00 N ATOM 494 CA PRO A 36 -10.682 -0.969 6.743 1.00 0.00 C ATOM 495 C PRO A 36 -9.408 -1.651 7.271 1.00 0.00 C ATOM 496 O PRO A 36 -9.466 -2.679 7.925 1.00 0.00 O ATOM 497 CB PRO A 36 -11.936 -1.761 7.121 1.00 0.00 C ATOM 498 CG PRO A 36 -12.216 -2.635 5.940 1.00 0.00 C ATOM 499 CD PRO A 36 -11.697 -1.918 4.721 1.00 0.00 C ATOM 0 HA PRO A 36 -10.672 0.033 7.172 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -11.771 -2.354 8.020 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -12.775 -1.096 7.327 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -11.728 -3.603 6.054 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -13.285 -2.826 5.848 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -11.239 -2.612 4.016 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -12.499 -1.406 4.189 1.00 0.00 H new ATOM 507 N GLY A 37 -8.264 -1.086 6.996 1.00 0.00 N ATOM 508 CA GLY A 37 -6.987 -1.691 7.482 1.00 0.00 C ATOM 509 C GLY A 37 -5.828 -1.234 6.595 1.00 0.00 C ATOM 510 O GLY A 37 -5.059 -2.037 6.103 1.00 0.00 O ATOM 0 H GLY A 37 -8.157 -0.229 6.454 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -6.804 -1.397 8.515 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -7.061 -2.778 7.469 1.00 0.00 H new ATOM 514 N CYS A 38 -5.692 0.047 6.385 1.00 0.00 N ATOM 515 CA CYS A 38 -4.580 0.558 5.527 1.00 0.00 C ATOM 516 C CYS A 38 -4.206 1.976 5.972 1.00 0.00 C ATOM 517 O CYS A 38 -4.789 2.941 5.523 1.00 0.00 O ATOM 518 CB CYS A 38 -5.147 0.564 4.103 1.00 0.00 C ATOM 519 SG CYS A 38 -3.791 0.663 2.902 1.00 0.00 S ATOM 0 H CYS A 38 -6.304 0.766 6.771 1.00 0.00 H new ATOM 0 HA CYS A 38 -3.678 -0.051 5.594 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -5.732 -0.339 3.931 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -5.822 1.410 3.974 1.00 0.00 H new ATOM 524 N SER A 39 -3.260 2.105 6.860 1.00 0.00 N ATOM 525 CA SER A 39 -2.863 3.462 7.346 1.00 0.00 C ATOM 526 C SER A 39 -1.444 3.796 6.875 1.00 0.00 C ATOM 527 O SER A 39 -0.501 3.088 7.172 1.00 0.00 O ATOM 528 CB SER A 39 -2.906 3.363 8.874 1.00 0.00 C ATOM 529 OG SER A 39 -4.216 2.970 9.280 1.00 0.00 O ATOM 0 H SER A 39 -2.742 1.329 7.273 1.00 0.00 H new ATOM 0 HA SER A 39 -3.520 4.245 6.967 1.00 0.00 H new ATOM 0 HB2 SER A 39 -2.171 2.639 9.225 1.00 0.00 H new ATOM 0 HB3 SER A 39 -2.646 4.323 9.320 1.00 0.00 H new ATOM 0 HG SER A 39 -4.249 2.903 10.257 1.00 0.00 H new ATOM 535 N THR A 40 -1.282 4.869 6.149 1.00 0.00 N ATOM 536 CA THR A 40 0.081 5.252 5.659 1.00 0.00 C ATOM 537 C THR A 40 0.814 6.134 6.692 1.00 0.00 C ATOM 538 O THR A 40 1.914 6.589 6.450 1.00 0.00 O ATOM 539 CB THR A 40 -0.157 6.036 4.354 1.00 0.00 C ATOM 540 OG1 THR A 40 -1.528 5.941 3.967 1.00 0.00 O ATOM 541 CG2 THR A 40 0.730 5.461 3.249 1.00 0.00 C ATOM 0 H THR A 40 -2.034 5.500 5.872 1.00 0.00 H new ATOM 0 HA THR A 40 0.708 4.375 5.500 1.00 0.00 H new ATOM 0 HB THR A 40 0.092 7.085 4.516 1.00 0.00 H new ATOM 0 HG1 THR A 40 -2.027 6.695 4.344 1.00 0.00 H new ATOM 0 HG21 THR A 40 0.564 6.014 2.324 1.00 0.00 H new ATOM 0 HG22 THR A 40 1.777 5.548 3.540 1.00 0.00 H new ATOM 0 HG23 THR A 40 0.483 4.411 3.093 1.00 0.00 H new