USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 214 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 20 ASN : amide:sc= -2.32 K(o=-3.6,f=-9.4!) USER MOD Set 1.2: A 30 SER OG : rot -170:sc= -1.28 USER MOD Single : A 6 LYS NZ :NH3+ -148:sc= 1.15 (180deg=1.06) 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= -1.66 K(o=-1.7,f=-6.2!) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 ASN : amide:sc= 0 K(o=0,f=-0.57) USER MOD ----------------------------------------------------------------- ATOM 36 N PHE A 4 -13.572 -0.339 -0.044 1.00 0.00 N ATOM 37 CA PHE A 4 -13.159 -0.525 -1.473 1.00 0.00 C ATOM 38 C PHE A 4 -11.634 -0.687 -1.552 1.00 0.00 C ATOM 39 O PHE A 4 -10.968 -0.072 -2.364 1.00 0.00 O ATOM 40 CB PHE A 4 -13.619 0.751 -2.200 1.00 0.00 C ATOM 41 CG PHE A 4 -13.477 0.561 -3.699 1.00 0.00 C ATOM 42 CD1 PHE A 4 -13.949 -0.611 -4.312 1.00 0.00 C ATOM 43 CD2 PHE A 4 -12.866 1.553 -4.476 1.00 0.00 C ATOM 44 CE1 PHE A 4 -13.810 -0.782 -5.693 1.00 0.00 C ATOM 45 CE2 PHE A 4 -12.730 1.376 -5.857 1.00 0.00 C ATOM 46 CZ PHE A 4 -13.202 0.211 -6.464 1.00 0.00 C ATOM 0 HA PHE A 4 -13.598 -1.415 -1.924 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -14.656 0.972 -1.948 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -13.023 1.603 -1.873 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -14.419 -1.380 -3.717 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -12.500 2.455 -4.009 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -14.173 -1.683 -6.164 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -12.259 2.142 -6.455 1.00 0.00 H new ATOM 0 HZ PHE A 4 -13.097 0.078 -7.531 1.00 0.00 H new ATOM 56 N CYS A 5 -11.074 -1.511 -0.704 1.00 0.00 N ATOM 57 CA CYS A 5 -9.594 -1.722 -0.712 1.00 0.00 C ATOM 58 C CYS A 5 -9.209 -2.716 0.384 1.00 0.00 C ATOM 59 O CYS A 5 -10.013 -3.042 1.241 1.00 0.00 O ATOM 60 CB CYS A 5 -8.978 -0.349 -0.408 1.00 0.00 C ATOM 61 SG CYS A 5 -9.543 0.222 1.217 1.00 0.00 S ATOM 0 H CYS A 5 -11.581 -2.050 -0.002 1.00 0.00 H new ATOM 0 HA CYS A 5 -9.245 -2.121 -1.665 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -7.890 -0.415 -0.424 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -9.265 0.368 -1.177 1.00 0.00 H new ATOM 66 N LYS A 6 -7.987 -3.184 0.382 1.00 0.00 N ATOM 67 CA LYS A 6 -7.549 -4.142 1.437 1.00 0.00 C ATOM 68 C LYS A 6 -7.190 -3.363 2.713 1.00 0.00 C ATOM 69 O LYS A 6 -6.923 -2.170 2.673 1.00 0.00 O ATOM 70 CB LYS A 6 -6.326 -4.857 0.847 1.00 0.00 C ATOM 71 CG LYS A 6 -6.240 -6.292 1.383 1.00 0.00 C ATOM 72 CD LYS A 6 -7.473 -7.089 0.934 1.00 0.00 C ATOM 73 CE LYS A 6 -7.060 -8.165 -0.080 1.00 0.00 C ATOM 74 NZ LYS A 6 -6.951 -7.461 -1.391 1.00 0.00 N ATOM 0 H LYS A 6 -7.274 -2.943 -0.306 1.00 0.00 H new ATOM 0 HA LYS A 6 -8.322 -4.859 1.712 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -6.394 -4.871 -0.241 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -5.418 -4.311 1.103 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -5.332 -6.773 1.018 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -6.179 -6.281 2.471 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -7.950 -7.554 1.797 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -8.207 -6.419 0.487 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -6.111 -8.623 0.199 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -7.799 -8.965 -0.125 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -7.211 -8.113 -2.158 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -7.593 -6.643 -1.400 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -5.973 -7.135 -1.530 1.00 0.00 H new ATOM 88 N ALA A 7 -7.196 -4.022 3.838 1.00 0.00 N ATOM 89 CA ALA A 7 -6.874 -3.326 5.125 1.00 0.00 C ATOM 90 C ALA A 7 -5.413 -3.552 5.515 1.00 0.00 C ATOM 91 O ALA A 7 -4.668 -4.219 4.826 1.00 0.00 O ATOM 92 CB ALA A 7 -7.812 -3.951 6.164 1.00 0.00 C ATOM 0 H ALA A 7 -7.410 -5.015 3.926 1.00 0.00 H new ATOM 0 HA ALA A 7 -7.010 -2.247 5.047 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -7.636 -3.491 7.137 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -8.847 -3.784 5.866 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -7.621 -5.022 6.229 1.00 0.00 H new ATOM 98 N ASP A 8 -5.007 -2.990 6.622 1.00 0.00 N ATOM 99 CA ASP A 8 -3.594 -3.157 7.081 1.00 0.00 C ATOM 100 C ASP A 8 -3.332 -4.620 7.450 1.00 0.00 C ATOM 101 O ASP A 8 -4.210 -5.454 7.345 1.00 0.00 O ATOM 102 CB ASP A 8 -3.443 -2.236 8.299 1.00 0.00 C ATOM 103 CG ASP A 8 -3.358 -0.770 7.848 1.00 0.00 C ATOM 104 OD1 ASP A 8 -3.078 -0.530 6.683 1.00 0.00 O ATOM 105 OD2 ASP A 8 -3.578 0.093 8.679 1.00 0.00 O ATOM 0 H ASP A 8 -5.594 -2.420 7.231 1.00 0.00 H new ATOM 0 HA ASP A 8 -2.874 -2.897 6.305 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -4.290 -2.369 8.972 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -2.547 -2.505 8.858 1.00 0.00 H new ATOM 110 N GLU A 9 -2.123 -4.935 7.858 1.00 0.00 N ATOM 111 CA GLU A 9 -1.757 -6.348 8.221 1.00 0.00 C ATOM 112 C GLU A 9 -1.652 -7.194 6.946 1.00 0.00 C ATOM 113 O GLU A 9 -0.604 -7.706 6.624 1.00 0.00 O ATOM 114 CB GLU A 9 -2.879 -6.857 9.144 1.00 0.00 C ATOM 115 CG GLU A 9 -2.387 -8.053 9.964 1.00 0.00 C ATOM 116 CD GLU A 9 -3.575 -8.700 10.676 1.00 0.00 C ATOM 117 OE1 GLU A 9 -4.395 -9.299 10.001 1.00 0.00 O ATOM 118 OE2 GLU A 9 -3.649 -8.581 11.889 1.00 0.00 O ATOM 0 H GLU A 9 -1.362 -4.263 7.957 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.793 -6.409 8.726 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -3.202 -6.058 9.811 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -3.746 -7.146 8.550 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -1.899 -8.779 9.313 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -1.644 -7.728 10.693 1.00 0.00 H new ATOM 125 N LYS A 10 -2.718 -7.307 6.201 1.00 0.00 N ATOM 126 CA LYS A 10 -2.672 -8.101 4.919 1.00 0.00 C ATOM 127 C LYS A 10 -1.986 -7.255 3.841 1.00 0.00 C ATOM 128 O LYS A 10 -2.524 -6.262 3.408 1.00 0.00 O ATOM 129 CB LYS A 10 -4.128 -8.450 4.517 1.00 0.00 C ATOM 130 CG LYS A 10 -5.131 -7.377 4.970 1.00 0.00 C ATOM 131 CD LYS A 10 -5.706 -7.743 6.348 1.00 0.00 C ATOM 132 CE LYS A 10 -6.860 -8.742 6.193 1.00 0.00 C ATOM 133 NZ LYS A 10 -6.576 -9.826 7.178 1.00 0.00 N ATOM 0 H LYS A 10 -3.622 -6.888 6.416 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.107 -9.025 5.041 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.186 -8.565 3.435 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -4.403 -9.410 4.955 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -4.640 -6.405 5.018 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -5.937 -7.291 4.242 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -4.924 -8.174 6.973 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -6.059 -6.844 6.853 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -7.821 -8.268 6.395 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -6.906 -9.135 5.177 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -7.325 -10.546 7.128 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -5.659 -10.265 6.957 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -6.545 -9.424 8.137 1.00 0.00 H new ATOM 162 N CYS A 12 0.386 -6.724 0.090 1.00 0.00 N ATOM 163 CA CYS A 12 0.102 -7.001 -1.360 1.00 0.00 C ATOM 164 C CYS A 12 1.421 -7.006 -2.162 1.00 0.00 C ATOM 165 O CYS A 12 2.481 -6.791 -1.608 1.00 0.00 O ATOM 166 CB CYS A 12 -0.823 -5.856 -1.824 1.00 0.00 C ATOM 167 SG CYS A 12 0.159 -4.489 -2.515 1.00 0.00 S ATOM 0 HA CYS A 12 -0.366 -7.974 -1.512 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.522 -6.226 -2.574 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -1.418 -5.497 -0.984 1.00 0.00 H new ATOM 172 N GLU A 13 1.358 -7.235 -3.458 1.00 0.00 N ATOM 173 CA GLU A 13 2.605 -7.233 -4.295 1.00 0.00 C ATOM 174 C GLU A 13 2.923 -5.796 -4.743 1.00 0.00 C ATOM 175 O GLU A 13 4.056 -5.352 -4.671 1.00 0.00 O ATOM 176 CB GLU A 13 2.289 -8.122 -5.506 1.00 0.00 C ATOM 177 CG GLU A 13 3.546 -8.292 -6.368 1.00 0.00 C ATOM 178 CD GLU A 13 3.880 -9.780 -6.545 1.00 0.00 C ATOM 179 OE1 GLU A 13 2.980 -10.547 -6.848 1.00 0.00 O ATOM 180 OE2 GLU A 13 5.039 -10.125 -6.395 1.00 0.00 O ATOM 0 H GLU A 13 0.496 -7.423 -3.971 1.00 0.00 H new ATOM 0 HA GLU A 13 3.472 -7.603 -3.748 1.00 0.00 H new ATOM 0 HB2 GLU A 13 1.933 -9.096 -5.171 1.00 0.00 H new ATOM 0 HB3 GLU A 13 1.489 -7.676 -6.097 1.00 0.00 H new ATOM 0 HG2 GLU A 13 3.391 -7.830 -7.343 1.00 0.00 H new ATOM 0 HG3 GLU A 13 4.386 -7.778 -5.902 1.00 0.00 H new ATOM 187 N TYR A 14 1.929 -5.065 -5.201 1.00 0.00 N ATOM 188 CA TYR A 14 2.165 -3.649 -5.648 1.00 0.00 C ATOM 189 C TYR A 14 2.039 -2.700 -4.441 1.00 0.00 C ATOM 190 O TYR A 14 2.500 -3.008 -3.364 1.00 0.00 O ATOM 191 CB TYR A 14 1.079 -3.352 -6.693 1.00 0.00 C ATOM 192 CG TYR A 14 1.104 -4.386 -7.794 1.00 0.00 C ATOM 193 CD1 TYR A 14 2.312 -4.749 -8.404 1.00 0.00 C ATOM 194 CD2 TYR A 14 -0.094 -4.961 -8.213 1.00 0.00 C ATOM 195 CE1 TYR A 14 2.314 -5.691 -9.441 1.00 0.00 C ATOM 196 CE2 TYR A 14 -0.094 -5.904 -9.245 1.00 0.00 C ATOM 197 CZ TYR A 14 1.111 -6.269 -9.861 1.00 0.00 C ATOM 198 OH TYR A 14 1.111 -7.190 -10.887 1.00 0.00 O ATOM 0 H TYR A 14 0.965 -5.387 -5.285 1.00 0.00 H new ATOM 0 HA TYR A 14 3.160 -3.510 -6.070 1.00 0.00 H new ATOM 0 HB2 TYR A 14 0.099 -3.345 -6.215 1.00 0.00 H new ATOM 0 HB3 TYR A 14 1.235 -2.359 -7.115 1.00 0.00 H new ATOM 0 HD1 TYR A 14 3.239 -4.304 -8.076 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -1.023 -4.678 -7.740 1.00 0.00 H new ATOM 0 HE1 TYR A 14 3.243 -5.971 -9.916 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -1.023 -6.351 -9.568 1.00 0.00 H new ATOM 0 HH TYR A 14 0.194 -7.494 -11.054 1.00 0.00 H new ATOM 208 N HIS A 15 1.416 -1.549 -4.607 1.00 0.00 N ATOM 209 CA HIS A 15 1.265 -0.605 -3.456 1.00 0.00 C ATOM 210 C HIS A 15 -0.107 0.087 -3.496 1.00 0.00 C ATOM 211 O HIS A 15 -0.290 1.145 -2.919 1.00 0.00 O ATOM 212 CB HIS A 15 2.387 0.423 -3.639 1.00 0.00 C ATOM 213 CG HIS A 15 3.535 0.088 -2.731 1.00 0.00 C ATOM 214 ND1 HIS A 15 4.853 0.263 -3.115 1.00 0.00 N ATOM 215 CD2 HIS A 15 3.580 -0.399 -1.446 1.00 0.00 C ATOM 216 CE1 HIS A 15 5.630 -0.111 -2.083 1.00 0.00 C ATOM 217 NE2 HIS A 15 4.904 -0.522 -1.039 1.00 0.00 N ATOM 0 H HIS A 15 1.010 -1.229 -5.486 1.00 0.00 H new ATOM 0 HA HIS A 15 1.327 -1.119 -2.497 1.00 0.00 H new ATOM 0 HB2 HIS A 15 2.721 0.429 -4.676 1.00 0.00 H new ATOM 0 HB3 HIS A 15 2.016 1.424 -3.418 1.00 0.00 H new ATOM 0 HD1 HIS A 15 5.176 0.612 -4.017 1.00 0.00 H new ATOM 0 HD2 HIS A 15 2.718 -0.648 -0.844 1.00 0.00 H new ATOM 0 HE1 HIS A 15 6.710 -0.083 -2.096 1.00 0.00 H new ATOM 225 N ALA A 16 -1.078 -0.488 -4.169 1.00 0.00 N ATOM 226 CA ALA A 16 -2.427 0.166 -4.229 1.00 0.00 C ATOM 227 C ALA A 16 -3.556 -0.806 -3.834 1.00 0.00 C ATOM 228 O ALA A 16 -4.720 -0.488 -3.976 1.00 0.00 O ATOM 229 CB ALA A 16 -2.595 0.609 -5.686 1.00 0.00 C ATOM 0 H ALA A 16 -0.997 -1.371 -4.674 1.00 0.00 H new ATOM 0 HA ALA A 16 -2.488 0.998 -3.528 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -3.562 1.097 -5.809 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.800 1.307 -5.948 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -2.543 -0.262 -6.339 1.00 0.00 H new ATOM 235 N ASP A 17 -3.233 -1.977 -3.342 1.00 0.00 N ATOM 236 CA ASP A 17 -4.309 -2.943 -2.942 1.00 0.00 C ATOM 237 C ASP A 17 -4.955 -2.501 -1.620 1.00 0.00 C ATOM 238 O ASP A 17 -6.150 -2.623 -1.427 1.00 0.00 O ATOM 239 CB ASP A 17 -3.594 -4.287 -2.771 1.00 0.00 C ATOM 240 CG ASP A 17 -4.620 -5.418 -2.761 1.00 0.00 C ATOM 241 OD1 ASP A 17 -5.238 -5.648 -3.790 1.00 0.00 O ATOM 242 OD2 ASP A 17 -4.778 -6.037 -1.725 1.00 0.00 O ATOM 0 H ASP A 17 -2.278 -2.306 -3.200 1.00 0.00 H new ATOM 0 HA ASP A 17 -5.108 -3.000 -3.681 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -2.881 -4.437 -3.582 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -3.025 -4.291 -1.842 1.00 0.00 H new ATOM 247 N CYS A 18 -4.176 -1.971 -0.716 1.00 0.00 N ATOM 248 CA CYS A 18 -4.749 -1.504 0.582 1.00 0.00 C ATOM 249 C CYS A 18 -5.089 -0.022 0.466 1.00 0.00 C ATOM 250 O CYS A 18 -4.547 0.670 -0.366 1.00 0.00 O ATOM 251 CB CYS A 18 -3.649 -1.709 1.628 1.00 0.00 C ATOM 252 SG CYS A 18 -3.712 -3.397 2.273 1.00 0.00 S ATOM 0 H CYS A 18 -3.170 -1.841 -0.818 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.655 -2.046 0.852 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.673 -1.518 1.183 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.773 -0.995 2.442 1.00 0.00 H new ATOM 257 N CYS A 19 -5.956 0.484 1.307 1.00 0.00 N ATOM 258 CA CYS A 19 -6.289 1.948 1.235 1.00 0.00 C ATOM 259 C CYS A 19 -5.080 2.810 1.646 1.00 0.00 C ATOM 260 O CYS A 19 -5.175 4.018 1.696 1.00 0.00 O ATOM 261 CB CYS A 19 -7.455 2.166 2.207 1.00 0.00 C ATOM 262 SG CYS A 19 -9.007 2.168 1.278 1.00 0.00 S ATOM 0 H CYS A 19 -6.444 -0.041 2.032 1.00 0.00 H new ATOM 0 HA CYS A 19 -6.553 2.240 0.218 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -7.469 1.378 2.960 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -7.332 3.111 2.736 1.00 0.00 H new ATOM 267 N ASN A 20 -3.950 2.206 1.936 1.00 0.00 N ATOM 268 CA ASN A 20 -2.750 2.998 2.341 1.00 0.00 C ATOM 269 C ASN A 20 -1.485 2.378 1.717 1.00 0.00 C ATOM 270 O ASN A 20 -1.106 2.723 0.619 1.00 0.00 O ATOM 271 CB ASN A 20 -2.714 2.934 3.878 1.00 0.00 C ATOM 272 CG ASN A 20 -4.103 3.230 4.451 1.00 0.00 C ATOM 273 OD1 ASN A 20 -4.447 4.364 4.693 1.00 0.00 O ATOM 274 ND2 ASN A 20 -4.917 2.243 4.690 1.00 0.00 N ATOM 0 H ASN A 20 -3.810 1.196 1.909 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.794 4.032 1.998 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -2.382 1.947 4.201 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -1.992 3.655 4.263 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -5.841 2.427 5.080 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -4.631 1.285 4.487 1.00 0.00 H new ATOM 281 N CYS A 21 -0.834 1.457 2.394 1.00 0.00 N ATOM 282 CA CYS A 21 0.396 0.821 1.813 1.00 0.00 C ATOM 283 C CYS A 21 0.357 -0.697 2.024 1.00 0.00 C ATOM 284 O CYS A 21 0.003 -1.169 3.082 1.00 0.00 O ATOM 285 CB CYS A 21 1.572 1.430 2.590 1.00 0.00 C ATOM 286 SG CYS A 21 2.183 2.909 1.742 1.00 0.00 S ATOM 0 H CYS A 21 -1.100 1.120 3.319 1.00 0.00 H new ATOM 0 HA CYS A 21 0.478 0.998 0.741 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.256 1.686 3.601 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.374 0.698 2.683 1.00 0.00 H new ATOM 291 N CYS A 22 0.734 -1.465 1.032 1.00 0.00 N ATOM 292 CA CYS A 22 0.739 -2.961 1.193 1.00 0.00 C ATOM 293 C CYS A 22 2.101 -3.516 0.758 1.00 0.00 C ATOM 294 O CYS A 22 2.250 -4.006 -0.339 1.00 0.00 O ATOM 295 CB CYS A 22 -0.396 -3.493 0.299 1.00 0.00 C ATOM 296 SG CYS A 22 -0.253 -2.858 -1.390 1.00 0.00 S ATOM 0 H CYS A 22 1.038 -1.127 0.119 1.00 0.00 H new ATOM 0 HA CYS A 22 0.582 -3.267 2.227 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.370 -4.583 0.284 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.359 -3.203 0.719 1.00 0.00 H new ATOM 301 N LEU A 23 3.095 -3.436 1.610 1.00 0.00 N ATOM 302 CA LEU A 23 4.451 -3.932 1.213 1.00 0.00 C ATOM 303 C LEU A 23 4.530 -5.453 1.312 1.00 0.00 C ATOM 304 O LEU A 23 3.715 -6.075 1.963 1.00 0.00 O ATOM 305 CB LEU A 23 5.419 -3.288 2.210 1.00 0.00 C ATOM 306 CG LEU A 23 5.564 -1.797 1.901 1.00 0.00 C ATOM 307 CD1 LEU A 23 5.368 -0.993 3.183 1.00 0.00 C ATOM 308 CD2 LEU A 23 6.964 -1.528 1.346 1.00 0.00 C ATOM 0 H LEU A 23 3.028 -3.053 2.553 1.00 0.00 H new ATOM 0 HA LEU A 23 4.685 -3.674 0.180 1.00 0.00 H new ATOM 0 HB2 LEU A 23 5.052 -3.424 3.227 1.00 0.00 H new ATOM 0 HB3 LEU A 23 6.392 -3.777 2.154 1.00 0.00 H new ATOM 0 HG LEU A 23 4.815 -1.503 1.166 1.00 0.00 H new ATOM 0 HD11 LEU A 23 5.471 0.070 2.965 1.00 0.00 H new ATOM 0 HD12 LEU A 23 4.374 -1.186 3.585 1.00 0.00 H new ATOM 0 HD13 LEU A 23 6.119 -1.288 3.916 1.00 0.00 H new ATOM 0 HD21 LEU A 23 7.070 -0.466 1.125 1.00 0.00 H new ATOM 0 HD22 LEU A 23 7.711 -1.821 2.084 1.00 0.00 H new ATOM 0 HD23 LEU A 23 7.110 -2.105 0.433 1.00 0.00 H new ATOM 320 N SER A 24 5.519 -6.046 0.677 1.00 0.00 N ATOM 321 CA SER A 24 5.684 -7.534 0.727 1.00 0.00 C ATOM 322 C SER A 24 6.022 -7.963 2.157 1.00 0.00 C ATOM 323 O SER A 24 7.149 -8.290 2.481 1.00 0.00 O ATOM 324 CB SER A 24 6.839 -7.856 -0.226 1.00 0.00 C ATOM 325 OG SER A 24 6.311 -8.266 -1.483 1.00 0.00 O ATOM 0 H SER A 24 6.222 -5.557 0.123 1.00 0.00 H new ATOM 0 HA SER A 24 4.776 -8.062 0.435 1.00 0.00 H new ATOM 0 HB2 SER A 24 7.475 -6.980 -0.354 1.00 0.00 H new ATOM 0 HB3 SER A 24 7.463 -8.645 0.194 1.00 0.00 H new ATOM 0 HG SER A 24 7.048 -8.471 -2.096 1.00 0.00 H new ATOM 331 N GLY A 25 5.044 -7.933 3.008 1.00 0.00 N ATOM 332 CA GLY A 25 5.248 -8.308 4.434 1.00 0.00 C ATOM 333 C GLY A 25 3.965 -7.980 5.198 1.00 0.00 C ATOM 334 O GLY A 25 3.436 -8.808 5.919 1.00 0.00 O ATOM 0 H GLY A 25 4.090 -7.659 2.774 1.00 0.00 H new ATOM 0 HA2 GLY A 25 5.481 -9.369 4.519 1.00 0.00 H new ATOM 0 HA3 GLY A 25 6.092 -7.761 4.855 1.00 0.00 H new ATOM 338 N ILE A 26 3.447 -6.782 5.022 1.00 0.00 N ATOM 339 CA ILE A 26 2.182 -6.396 5.715 1.00 0.00 C ATOM 340 C ILE A 26 1.666 -5.046 5.185 1.00 0.00 C ATOM 341 O ILE A 26 2.422 -4.219 4.692 1.00 0.00 O ATOM 342 CB ILE A 26 2.567 -6.308 7.213 1.00 0.00 C ATOM 343 CG1 ILE A 26 1.869 -7.425 7.987 1.00 0.00 C ATOM 344 CG2 ILE A 26 2.152 -4.960 7.813 1.00 0.00 C ATOM 345 CD1 ILE A 26 2.604 -7.668 9.303 1.00 0.00 C ATOM 0 H ILE A 26 3.850 -6.059 4.427 1.00 0.00 H new ATOM 0 HA ILE A 26 1.377 -7.111 5.547 1.00 0.00 H new ATOM 0 HB ILE A 26 3.650 -6.409 7.289 1.00 0.00 H new ATOM 0 HG12 ILE A 26 0.832 -7.153 8.182 1.00 0.00 H new ATOM 0 HG13 ILE A 26 1.853 -8.339 7.393 1.00 0.00 H new ATOM 0 HG21 ILE A 26 2.435 -4.927 8.865 1.00 0.00 H new ATOM 0 HG22 ILE A 26 2.653 -4.154 7.277 1.00 0.00 H new ATOM 0 HG23 ILE A 26 1.072 -4.839 7.724 1.00 0.00 H new ATOM 0 HD11 ILE A 26 2.107 -8.465 9.856 1.00 0.00 H new ATOM 0 HD12 ILE A 26 3.634 -7.958 9.096 1.00 0.00 H new ATOM 0 HD13 ILE A 26 2.597 -6.755 9.898 1.00 0.00 H new ATOM 357 N CYS A 27 0.381 -4.812 5.299 1.00 0.00 N ATOM 358 CA CYS A 27 -0.178 -3.503 4.834 1.00 0.00 C ATOM 359 C CYS A 27 -0.068 -2.479 5.968 1.00 0.00 C ATOM 360 O CYS A 27 -0.296 -2.797 7.120 1.00 0.00 O ATOM 361 CB CYS A 27 -1.643 -3.753 4.474 1.00 0.00 C ATOM 362 SG CYS A 27 -1.784 -3.836 2.675 1.00 0.00 S ATOM 0 H CYS A 27 -0.300 -5.463 5.690 1.00 0.00 H new ATOM 0 HA CYS A 27 0.364 -3.113 3.972 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.991 -4.683 4.925 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.271 -2.954 4.867 1.00 0.00 H new ATOM 367 N ALA A 28 0.290 -1.263 5.650 1.00 0.00 N ATOM 368 CA ALA A 28 0.433 -0.213 6.703 1.00 0.00 C ATOM 369 C ALA A 28 -0.494 0.977 6.404 1.00 0.00 C ATOM 370 O ALA A 28 -0.814 1.234 5.258 1.00 0.00 O ATOM 371 CB ALA A 28 1.905 0.217 6.635 1.00 0.00 C ATOM 0 H ALA A 28 0.491 -0.950 4.700 1.00 0.00 H new ATOM 0 HA ALA A 28 0.160 -0.581 7.692 1.00 0.00 H new ATOM 0 HB1 ALA A 28 2.093 0.990 7.380 1.00 0.00 H new ATOM 0 HB2 ALA A 28 2.545 -0.643 6.834 1.00 0.00 H new ATOM 0 HB3 ALA A 28 2.124 0.610 5.642 1.00 0.00 H new ATOM 392 N SER A 30 -1.868 4.934 6.049 1.00 0.00 N ATOM 393 CA SER A 30 -1.269 6.080 5.290 1.00 0.00 C ATOM 394 C SER A 30 -0.934 7.262 6.214 1.00 0.00 C ATOM 395 O SER A 30 -0.808 8.382 5.760 1.00 0.00 O ATOM 396 CB SER A 30 -2.335 6.493 4.272 1.00 0.00 C ATOM 397 OG SER A 30 -2.085 5.835 3.035 1.00 0.00 O ATOM 0 HA SER A 30 -0.331 5.787 4.818 1.00 0.00 H new ATOM 0 HB2 SER A 30 -3.327 6.233 4.641 1.00 0.00 H new ATOM 0 HB3 SER A 30 -2.321 7.574 4.131 1.00 0.00 H new ATOM 0 HG SER A 30 -2.664 6.213 2.341 1.00 0.00 H new ATOM 403 N THR A 31 -0.763 7.036 7.489 1.00 0.00 N ATOM 404 CA THR A 31 -0.412 8.171 8.395 1.00 0.00 C ATOM 405 C THR A 31 1.085 8.481 8.271 1.00 0.00 C ATOM 406 O THR A 31 1.533 9.574 8.570 1.00 0.00 O ATOM 407 CB THR A 31 -0.740 7.690 9.814 1.00 0.00 C ATOM 408 OG1 THR A 31 -2.102 7.271 9.869 1.00 0.00 O ATOM 409 CG2 THR A 31 -0.514 8.837 10.793 1.00 0.00 C ATOM 0 H THR A 31 -0.850 6.125 7.940 1.00 0.00 H new ATOM 0 HA THR A 31 -0.962 9.079 8.147 1.00 0.00 H new ATOM 0 HB THR A 31 -0.096 6.852 10.080 1.00 0.00 H new ATOM 0 HG1 THR A 31 -2.313 6.962 10.775 1.00 0.00 H new ATOM 0 HG21 THR A 31 -0.745 8.503 11.804 1.00 0.00 H new ATOM 0 HG22 THR A 31 0.527 9.156 10.745 1.00 0.00 H new ATOM 0 HG23 THR A 31 -1.162 9.673 10.530 1.00 0.00 H new ATOM 417 N ASN A 32 1.862 7.521 7.834 1.00 0.00 N ATOM 418 CA ASN A 32 3.328 7.749 7.696 1.00 0.00 C ATOM 419 C ASN A 32 3.624 8.517 6.409 1.00 0.00 C ATOM 420 O ASN A 32 2.730 8.879 5.670 1.00 0.00 O ATOM 421 CB ASN A 32 3.956 6.352 7.641 1.00 0.00 C ATOM 422 CG ASN A 32 3.793 5.653 8.995 1.00 0.00 C ATOM 423 OD1 ASN A 32 3.966 6.264 10.025 1.00 0.00 O ATOM 424 ND2 ASN A 32 3.477 4.387 9.040 1.00 0.00 N ATOM 0 H ASN A 32 1.542 6.590 7.568 1.00 0.00 H new ATOM 0 HA ASN A 32 3.727 8.339 8.521 1.00 0.00 H new ATOM 0 HB2 ASN A 32 3.482 5.761 6.857 1.00 0.00 H new ATOM 0 HB3 ASN A 32 5.013 6.429 7.386 1.00 0.00 H new ATOM 0 HD21 ASN A 32 3.377 3.918 9.940 1.00 0.00 H new ATOM 0 HD22 ASN A 32 3.330 3.867 8.175 1.00 0.00 H new ATOM 431 N TRP A 33 4.871 8.771 6.147 1.00 0.00 N ATOM 432 CA TRP A 33 5.245 9.525 4.914 1.00 0.00 C ATOM 433 C TRP A 33 6.486 8.890 4.279 1.00 0.00 C ATOM 434 O TRP A 33 6.437 8.407 3.171 1.00 0.00 O ATOM 435 CB TRP A 33 5.517 10.989 5.352 1.00 0.00 C ATOM 436 CG TRP A 33 5.980 11.068 6.784 1.00 0.00 C ATOM 437 CD1 TRP A 33 5.218 10.798 7.869 1.00 0.00 C ATOM 438 CD2 TRP A 33 7.289 11.451 7.296 1.00 0.00 C ATOM 439 NE1 TRP A 33 5.983 10.973 9.006 1.00 0.00 N ATOM 440 CE2 TRP A 33 7.263 11.380 8.708 1.00 0.00 C ATOM 441 CE3 TRP A 33 8.489 11.844 6.676 1.00 0.00 C ATOM 442 CZ2 TRP A 33 8.383 11.689 9.475 1.00 0.00 C ATOM 443 CZ3 TRP A 33 9.618 12.156 7.445 1.00 0.00 C ATOM 444 CH2 TRP A 33 9.566 12.076 8.846 1.00 0.00 C ATOM 0 H TRP A 33 5.655 8.489 6.735 1.00 0.00 H new ATOM 0 HA TRP A 33 4.453 9.500 4.166 1.00 0.00 H new ATOM 0 HB2 TRP A 33 6.273 11.429 4.701 1.00 0.00 H new ATOM 0 HB3 TRP A 33 4.609 11.579 5.231 1.00 0.00 H new ATOM 0 HD1 TRP A 33 4.181 10.495 7.849 1.00 0.00 H new ATOM 0 HE1 TRP A 33 5.640 10.819 9.954 1.00 0.00 H new ATOM 0 HE3 TRP A 33 8.540 11.906 5.599 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 8.336 11.629 10.552 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 10.533 12.460 6.958 1.00 0.00 H new ATOM 0 HH2 TRP A 33 10.440 12.314 9.435 1.00 0.00 H new ATOM 455 N ILE A 34 7.588 8.875 4.980 1.00 0.00 N ATOM 456 CA ILE A 34 8.834 8.259 4.414 1.00 0.00 C ATOM 457 C ILE A 34 9.260 7.036 5.241 1.00 0.00 C ATOM 458 O ILE A 34 10.153 6.305 4.870 1.00 0.00 O ATOM 459 CB ILE A 34 9.895 9.364 4.493 1.00 0.00 C ATOM 460 CG1 ILE A 34 9.406 10.608 3.745 1.00 0.00 C ATOM 461 CG2 ILE A 34 11.192 8.884 3.839 1.00 0.00 C ATOM 462 CD1 ILE A 34 10.368 11.771 3.997 1.00 0.00 C ATOM 0 H ILE A 34 7.684 9.261 5.919 1.00 0.00 H new ATOM 0 HA ILE A 34 8.688 7.905 3.393 1.00 0.00 H new ATOM 0 HB ILE A 34 10.072 9.605 5.541 1.00 0.00 H new ATOM 0 HG12 ILE A 34 9.342 10.401 2.677 1.00 0.00 H new ATOM 0 HG13 ILE A 34 8.403 10.874 4.078 1.00 0.00 H new ATOM 0 HG21 ILE A 34 11.942 9.672 3.898 1.00 0.00 H new ATOM 0 HG22 ILE A 34 11.555 7.998 4.359 1.00 0.00 H new ATOM 0 HG23 ILE A 34 11.004 8.640 2.794 1.00 0.00 H new ATOM 0 HD11 ILE A 34 10.018 12.655 3.464 1.00 0.00 H new ATOM 0 HD12 ILE A 34 10.409 11.984 5.065 1.00 0.00 H new ATOM 0 HD13 ILE A 34 11.363 11.503 3.642 1.00 0.00 H new ATOM 474 N LEU A 35 8.631 6.818 6.364 1.00 0.00 N ATOM 475 CA LEU A 35 9.000 5.649 7.227 1.00 0.00 C ATOM 476 C LEU A 35 8.782 4.315 6.484 1.00 0.00 C ATOM 477 O LEU A 35 9.679 3.502 6.424 1.00 0.00 O ATOM 478 CB LEU A 35 8.088 5.749 8.460 1.00 0.00 C ATOM 479 CG LEU A 35 8.794 6.534 9.567 1.00 0.00 C ATOM 480 CD1 LEU A 35 8.698 8.032 9.277 1.00 0.00 C ATOM 481 CD2 LEU A 35 8.118 6.233 10.904 1.00 0.00 C ATOM 0 H LEU A 35 7.874 7.399 6.726 1.00 0.00 H new ATOM 0 HA LEU A 35 10.055 5.671 7.501 1.00 0.00 H new ATOM 0 HB2 LEU A 35 7.153 6.241 8.193 1.00 0.00 H new ATOM 0 HB3 LEU A 35 7.832 4.751 8.816 1.00 0.00 H new ATOM 0 HG LEU A 35 9.843 6.241 9.609 1.00 0.00 H new ATOM 0 HD11 LEU A 35 9.202 8.589 10.067 1.00 0.00 H new ATOM 0 HD12 LEU A 35 9.174 8.249 8.321 1.00 0.00 H new ATOM 0 HD13 LEU A 35 7.650 8.328 9.236 1.00 0.00 H new ATOM 0 HD21 LEU A 35 8.617 6.790 11.697 1.00 0.00 H new ATOM 0 HD22 LEU A 35 7.070 6.529 10.857 1.00 0.00 H new ATOM 0 HD23 LEU A 35 8.184 5.165 11.113 1.00 0.00 H new ATOM 493 N PRO A 36 7.591 4.123 5.951 1.00 0.00 N ATOM 494 CA PRO A 36 7.281 2.864 5.226 1.00 0.00 C ATOM 495 C PRO A 36 7.878 2.895 3.812 1.00 0.00 C ATOM 496 O PRO A 36 8.159 3.950 3.270 1.00 0.00 O ATOM 497 CB PRO A 36 5.757 2.847 5.168 1.00 0.00 C ATOM 498 CG PRO A 36 5.341 4.281 5.267 1.00 0.00 C ATOM 499 CD PRO A 36 6.441 5.034 5.974 1.00 0.00 C ATOM 0 HA PRO A 36 7.695 1.981 5.712 1.00 0.00 H new ATOM 0 HB2 PRO A 36 5.404 2.398 4.239 1.00 0.00 H new ATOM 0 HB3 PRO A 36 5.339 2.259 5.985 1.00 0.00 H new ATOM 0 HG2 PRO A 36 5.170 4.698 4.275 1.00 0.00 H new ATOM 0 HG3 PRO A 36 4.404 4.370 5.816 1.00 0.00 H new ATOM 0 HD2 PRO A 36 6.668 5.972 5.467 1.00 0.00 H new ATOM 0 HD3 PRO A 36 6.155 5.285 6.995 1.00 0.00 H new ATOM 507 N GLY A 37 8.061 1.750 3.207 1.00 0.00 N ATOM 508 CA GLY A 37 8.631 1.713 1.826 1.00 0.00 C ATOM 509 C GLY A 37 7.571 2.141 0.801 1.00 0.00 C ATOM 510 O GLY A 37 7.288 1.432 -0.139 1.00 0.00 O ATOM 0 H GLY A 37 7.841 0.839 3.609 1.00 0.00 H new ATOM 0 HA2 GLY A 37 9.495 2.375 1.764 1.00 0.00 H new ATOM 0 HA3 GLY A 37 8.983 0.707 1.597 1.00 0.00 H new ATOM 514 N CYS A 38 6.999 3.302 0.968 1.00 0.00 N ATOM 515 CA CYS A 38 5.972 3.797 -0.002 1.00 0.00 C ATOM 516 C CYS A 38 5.605 5.245 0.341 1.00 0.00 C ATOM 517 O CYS A 38 4.597 5.516 0.966 1.00 0.00 O ATOM 518 CB CYS A 38 4.754 2.863 0.138 1.00 0.00 C ATOM 519 SG CYS A 38 4.201 2.765 1.864 1.00 0.00 S ATOM 0 H CYS A 38 7.199 3.937 1.741 1.00 0.00 H new ATOM 0 HA CYS A 38 6.338 3.788 -1.029 1.00 0.00 H new ATOM 0 HB2 CYS A 38 3.939 3.226 -0.488 1.00 0.00 H new ATOM 0 HB3 CYS A 38 5.012 1.867 -0.222 1.00 0.00 H new