USER MOD reduce.3.24.130724 H: found=0, std=0, add=224, rem=0, adj=6 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 HD1:sc= -2.4 K(o=-2.4,f=-3.1!) USER MOD Single : A 20 ASN : amide:sc= -1.85 K(o=-1.8,f=-0.59) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 19:sc= 0.812 USER MOD Single : A 31 THR OG1 : rot -175:sc= -0.714 USER MOD Single : A 32 ASN : amide:sc= -0.275 K(o=-0.27,f=-1.1) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot 62:sc= 0.209 USER MOD ----------------------------------------------------------------- ATOM 36 N PHE A 4 13.141 -2.697 5.370 1.00 0.00 N ATOM 37 CA PHE A 4 11.878 -1.916 5.463 1.00 0.00 C ATOM 38 C PHE A 4 10.680 -2.859 5.304 1.00 0.00 C ATOM 39 O PHE A 4 10.741 -4.016 5.676 1.00 0.00 O ATOM 40 CB PHE A 4 11.950 -0.900 4.307 1.00 0.00 C ATOM 41 CG PHE A 4 11.643 0.499 4.811 1.00 0.00 C ATOM 42 CD1 PHE A 4 10.736 0.697 5.861 1.00 0.00 C ATOM 43 CD2 PHE A 4 12.271 1.601 4.219 1.00 0.00 C ATOM 44 CE1 PHE A 4 10.462 1.994 6.315 1.00 0.00 C ATOM 45 CE2 PHE A 4 11.995 2.897 4.674 1.00 0.00 C ATOM 46 CZ PHE A 4 11.091 3.094 5.721 1.00 0.00 C ATOM 0 HA PHE A 4 11.759 -1.413 6.423 1.00 0.00 H new ATOM 0 HB2 PHE A 4 12.943 -0.921 3.857 1.00 0.00 H new ATOM 0 HB3 PHE A 4 11.240 -1.176 3.527 1.00 0.00 H new ATOM 0 HD1 PHE A 4 10.248 -0.150 6.320 1.00 0.00 H new ATOM 0 HD2 PHE A 4 12.970 1.452 3.409 1.00 0.00 H new ATOM 0 HE1 PHE A 4 9.764 2.145 7.125 1.00 0.00 H new ATOM 0 HE2 PHE A 4 12.482 3.745 4.215 1.00 0.00 H new ATOM 0 HZ PHE A 4 10.878 4.093 6.071 1.00 0.00 H new ATOM 56 N CYS A 5 9.604 -2.385 4.748 1.00 0.00 N ATOM 57 CA CYS A 5 8.412 -3.266 4.557 1.00 0.00 C ATOM 58 C CYS A 5 8.212 -3.559 3.065 1.00 0.00 C ATOM 59 O CYS A 5 9.075 -3.281 2.254 1.00 0.00 O ATOM 60 CB CYS A 5 7.210 -2.496 5.139 1.00 0.00 C ATOM 61 SG CYS A 5 7.250 -0.750 4.637 1.00 0.00 S ATOM 0 H CYS A 5 9.494 -1.427 4.416 1.00 0.00 H new ATOM 0 HA CYS A 5 8.532 -4.227 5.057 1.00 0.00 H new ATOM 0 HB2 CYS A 5 6.281 -2.954 4.800 1.00 0.00 H new ATOM 0 HB3 CYS A 5 7.221 -2.566 6.227 1.00 0.00 H new ATOM 66 N LYS A 6 7.085 -4.109 2.686 1.00 0.00 N ATOM 67 CA LYS A 6 6.853 -4.395 1.238 1.00 0.00 C ATOM 68 C LYS A 6 6.591 -3.072 0.513 1.00 0.00 C ATOM 69 O LYS A 6 5.606 -2.399 0.774 1.00 0.00 O ATOM 70 CB LYS A 6 5.631 -5.317 1.188 1.00 0.00 C ATOM 71 CG LYS A 6 6.095 -6.780 1.126 1.00 0.00 C ATOM 72 CD LYS A 6 6.278 -7.336 2.548 1.00 0.00 C ATOM 73 CE LYS A 6 5.225 -8.423 2.836 1.00 0.00 C ATOM 74 NZ LYS A 6 5.989 -9.606 3.327 1.00 0.00 N ATOM 0 H LYS A 6 6.322 -4.370 3.311 1.00 0.00 H new ATOM 0 HA LYS A 6 7.706 -4.870 0.753 1.00 0.00 H new ATOM 0 HB2 LYS A 6 5.007 -5.159 2.068 1.00 0.00 H new ATOM 0 HB3 LYS A 6 5.020 -5.081 0.317 1.00 0.00 H new ATOM 0 HG2 LYS A 6 5.363 -7.379 0.584 1.00 0.00 H new ATOM 0 HG3 LYS A 6 7.034 -6.849 0.576 1.00 0.00 H new ATOM 0 HD2 LYS A 6 7.280 -7.752 2.657 1.00 0.00 H new ATOM 0 HD3 LYS A 6 6.187 -6.530 3.276 1.00 0.00 H new ATOM 0 HE2 LYS A 6 4.506 -8.084 3.582 1.00 0.00 H new ATOM 0 HE3 LYS A 6 4.659 -8.668 1.937 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 5.329 -10.381 3.541 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 6.660 -9.914 2.595 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 6.512 -9.349 4.189 1.00 0.00 H new ATOM 88 N ALA A 7 7.485 -2.683 -0.357 1.00 0.00 N ATOM 89 CA ALA A 7 7.346 -1.387 -1.085 1.00 0.00 C ATOM 90 C ALA A 7 6.073 -1.340 -1.925 1.00 0.00 C ATOM 91 O ALA A 7 5.269 -2.258 -1.934 1.00 0.00 O ATOM 92 CB ALA A 7 8.583 -1.295 -1.991 1.00 0.00 C ATOM 0 H ALA A 7 8.320 -3.218 -0.598 1.00 0.00 H new ATOM 0 HA ALA A 7 7.277 -0.554 -0.386 1.00 0.00 H new ATOM 0 HB1 ALA A 7 8.550 -0.365 -2.559 1.00 0.00 H new ATOM 0 HB2 ALA A 7 9.485 -1.314 -1.379 1.00 0.00 H new ATOM 0 HB3 ALA A 7 8.594 -2.140 -2.679 1.00 0.00 H new ATOM 98 N ASP A 8 5.896 -0.267 -2.635 1.00 0.00 N ATOM 99 CA ASP A 8 4.689 -0.124 -3.494 1.00 0.00 C ATOM 100 C ASP A 8 4.833 -0.987 -4.747 1.00 0.00 C ATOM 101 O ASP A 8 5.909 -1.463 -5.065 1.00 0.00 O ATOM 102 CB ASP A 8 4.597 1.366 -3.847 1.00 0.00 C ATOM 103 CG ASP A 8 5.724 1.744 -4.806 1.00 0.00 C ATOM 104 OD1 ASP A 8 6.826 1.966 -4.334 1.00 0.00 O ATOM 105 OD2 ASP A 8 5.465 1.809 -5.992 1.00 0.00 O ATOM 0 H ASP A 8 6.539 0.524 -2.659 1.00 0.00 H new ATOM 0 HA ASP A 8 3.783 -0.457 -2.987 1.00 0.00 H new ATOM 0 HB2 ASP A 8 3.631 1.581 -4.304 1.00 0.00 H new ATOM 0 HB3 ASP A 8 4.662 1.968 -2.941 1.00 0.00 H new ATOM 110 N GLU A 9 3.741 -1.224 -5.424 1.00 0.00 N ATOM 111 CA GLU A 9 3.729 -2.079 -6.646 1.00 0.00 C ATOM 112 C GLU A 9 3.897 -3.557 -6.277 1.00 0.00 C ATOM 113 O GLU A 9 3.290 -4.419 -6.873 1.00 0.00 O ATOM 114 CB GLU A 9 4.881 -1.593 -7.535 1.00 0.00 C ATOM 115 CG GLU A 9 4.467 -1.714 -9.004 1.00 0.00 C ATOM 116 CD GLU A 9 4.474 -0.332 -9.650 1.00 0.00 C ATOM 117 OE1 GLU A 9 3.475 0.359 -9.540 1.00 0.00 O ATOM 118 OE2 GLU A 9 5.476 0.015 -10.248 1.00 0.00 O ATOM 0 H GLU A 9 2.828 -0.847 -5.171 1.00 0.00 H new ATOM 0 HA GLU A 9 2.778 -1.998 -7.172 1.00 0.00 H new ATOM 0 HB2 GLU A 9 5.128 -0.558 -7.298 1.00 0.00 H new ATOM 0 HB3 GLU A 9 5.777 -2.185 -7.347 1.00 0.00 H new ATOM 0 HG2 GLU A 9 5.152 -2.378 -9.532 1.00 0.00 H new ATOM 0 HG3 GLU A 9 3.474 -2.157 -9.078 1.00 0.00 H new ATOM 125 N LYS A 10 4.690 -3.864 -5.287 1.00 0.00 N ATOM 126 CA LYS A 10 4.880 -5.281 -4.895 1.00 0.00 C ATOM 127 C LYS A 10 3.513 -5.897 -4.585 1.00 0.00 C ATOM 128 O LYS A 10 2.839 -5.503 -3.656 1.00 0.00 O ATOM 129 CB LYS A 10 5.839 -5.230 -3.680 1.00 0.00 C ATOM 130 CG LYS A 10 5.128 -5.546 -2.353 1.00 0.00 C ATOM 131 CD LYS A 10 4.768 -7.046 -2.246 1.00 0.00 C ATOM 132 CE LYS A 10 5.864 -7.922 -2.881 1.00 0.00 C ATOM 133 NZ LYS A 10 5.327 -9.314 -2.839 1.00 0.00 N ATOM 0 H LYS A 10 5.215 -3.188 -4.733 1.00 0.00 H new ATOM 0 HA LYS A 10 5.312 -5.912 -5.672 1.00 0.00 H new ATOM 0 HB2 LYS A 10 6.650 -5.942 -3.832 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.291 -4.240 -3.619 1.00 0.00 H new ATOM 0 HG2 LYS A 10 5.771 -5.265 -1.519 1.00 0.00 H new ATOM 0 HG3 LYS A 10 4.221 -4.947 -2.273 1.00 0.00 H new ATOM 0 HD2 LYS A 10 4.640 -7.319 -1.199 1.00 0.00 H new ATOM 0 HD3 LYS A 10 3.816 -7.232 -2.743 1.00 0.00 H new ATOM 0 HE2 LYS A 10 6.072 -7.611 -3.905 1.00 0.00 H new ATOM 0 HE3 LYS A 10 6.800 -7.844 -2.328 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 6.021 -9.967 -3.256 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 5.145 -9.586 -1.852 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 4.440 -9.360 -3.380 1.00 0.00 H new ATOM 162 N CYS A 12 0.908 -8.509 -3.238 1.00 0.00 N ATOM 163 CA CYS A 12 0.899 -9.420 -2.060 1.00 0.00 C ATOM 164 C CYS A 12 -0.546 -9.793 -1.708 1.00 0.00 C ATOM 165 O CYS A 12 -1.446 -9.582 -2.500 1.00 0.00 O ATOM 166 CB CYS A 12 1.582 -8.623 -0.941 1.00 0.00 C ATOM 167 SG CYS A 12 0.356 -7.712 0.022 1.00 0.00 S ATOM 0 HA CYS A 12 1.420 -10.361 -2.238 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.136 -9.300 -0.290 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.306 -7.930 -1.369 1.00 0.00 H new ATOM 172 N GLU A 13 -0.779 -10.356 -0.550 1.00 0.00 N ATOM 173 CA GLU A 13 -2.168 -10.763 -0.182 1.00 0.00 C ATOM 174 C GLU A 13 -2.876 -9.679 0.651 1.00 0.00 C ATOM 175 O GLU A 13 -4.001 -9.316 0.364 1.00 0.00 O ATOM 176 CB GLU A 13 -1.991 -12.060 0.624 1.00 0.00 C ATOM 177 CG GLU A 13 -0.996 -12.986 -0.093 1.00 0.00 C ATOM 178 CD GLU A 13 -1.662 -14.318 -0.424 1.00 0.00 C ATOM 179 OE1 GLU A 13 -2.651 -14.304 -1.131 1.00 0.00 O ATOM 180 OE2 GLU A 13 -1.159 -15.332 0.028 1.00 0.00 O ATOM 0 H GLU A 13 -0.069 -10.551 0.155 1.00 0.00 H new ATOM 0 HA GLU A 13 -2.796 -10.906 -1.061 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -1.630 -11.830 1.626 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -2.952 -12.562 0.738 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -0.640 -12.512 -1.008 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -0.124 -13.154 0.539 1.00 0.00 H new ATOM 187 N TYR A 14 -2.246 -9.173 1.687 1.00 0.00 N ATOM 188 CA TYR A 14 -2.922 -8.139 2.539 1.00 0.00 C ATOM 189 C TYR A 14 -2.135 -6.826 2.578 1.00 0.00 C ATOM 190 O TYR A 14 -0.963 -6.773 2.274 1.00 0.00 O ATOM 191 CB TYR A 14 -2.984 -8.764 3.938 1.00 0.00 C ATOM 192 CG TYR A 14 -3.963 -9.914 3.922 1.00 0.00 C ATOM 193 CD1 TYR A 14 -3.595 -11.128 3.333 1.00 0.00 C ATOM 194 CD2 TYR A 14 -5.234 -9.763 4.480 1.00 0.00 C ATOM 195 CE1 TYR A 14 -4.499 -12.192 3.296 1.00 0.00 C ATOM 196 CE2 TYR A 14 -6.143 -10.825 4.441 1.00 0.00 C ATOM 197 CZ TYR A 14 -5.778 -12.042 3.851 1.00 0.00 C ATOM 198 OH TYR A 14 -6.684 -13.085 3.807 1.00 0.00 O ATOM 0 H TYR A 14 -1.302 -9.428 1.978 1.00 0.00 H new ATOM 0 HA TYR A 14 -3.906 -7.884 2.145 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -1.996 -9.115 4.237 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -3.292 -8.018 4.670 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -2.610 -11.243 2.906 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -5.515 -8.828 4.941 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -4.213 -13.129 2.841 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -7.129 -10.707 4.867 1.00 0.00 H new ATOM 0 HH TYR A 14 -7.520 -12.810 4.238 1.00 0.00 H new ATOM 208 N HIS A 15 -2.784 -5.765 2.980 1.00 0.00 N ATOM 209 CA HIS A 15 -2.085 -4.438 3.070 1.00 0.00 C ATOM 210 C HIS A 15 -1.325 -4.359 4.389 1.00 0.00 C ATOM 211 O HIS A 15 -0.268 -3.767 4.461 1.00 0.00 O ATOM 212 CB HIS A 15 -3.153 -3.317 3.035 1.00 0.00 C ATOM 213 CG HIS A 15 -4.494 -3.821 2.573 1.00 0.00 C ATOM 214 ND1 HIS A 15 -5.397 -4.377 3.460 1.00 0.00 N ATOM 215 CD2 HIS A 15 -5.095 -3.879 1.334 1.00 0.00 C ATOM 216 CE1 HIS A 15 -6.472 -4.755 2.762 1.00 0.00 C ATOM 217 NE2 HIS A 15 -6.348 -4.473 1.459 1.00 0.00 N ATOM 0 H HIS A 15 -3.767 -5.755 3.251 1.00 0.00 H new ATOM 0 HA HIS A 15 -1.389 -4.324 2.239 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -3.253 -2.883 4.030 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -2.818 -2.520 2.371 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -4.662 -3.520 0.412 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -7.338 -5.231 3.197 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -7.025 -4.654 0.718 1.00 0.00 H new ATOM 225 N ALA A 16 -1.869 -4.949 5.430 1.00 0.00 N ATOM 226 CA ALA A 16 -1.192 -4.913 6.768 1.00 0.00 C ATOM 227 C ALA A 16 0.326 -5.152 6.652 1.00 0.00 C ATOM 228 O ALA A 16 1.104 -4.580 7.393 1.00 0.00 O ATOM 229 CB ALA A 16 -1.836 -6.042 7.570 1.00 0.00 C ATOM 0 H ALA A 16 -2.755 -5.455 5.410 1.00 0.00 H new ATOM 0 HA ALA A 16 -1.311 -3.937 7.238 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -1.392 -6.081 8.565 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -2.907 -5.861 7.657 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -1.669 -6.991 7.061 1.00 0.00 H new ATOM 235 N ASP A 17 0.759 -5.996 5.745 1.00 0.00 N ATOM 236 CA ASP A 17 2.229 -6.262 5.614 1.00 0.00 C ATOM 237 C ASP A 17 2.803 -5.568 4.373 1.00 0.00 C ATOM 238 O ASP A 17 3.547 -6.151 3.604 1.00 0.00 O ATOM 239 CB ASP A 17 2.353 -7.787 5.510 1.00 0.00 C ATOM 240 CG ASP A 17 3.027 -8.318 6.778 1.00 0.00 C ATOM 241 OD1 ASP A 17 4.204 -8.056 6.954 1.00 0.00 O ATOM 242 OD2 ASP A 17 2.352 -8.965 7.556 1.00 0.00 O ATOM 0 H ASP A 17 0.164 -6.509 5.094 1.00 0.00 H new ATOM 0 HA ASP A 17 2.792 -5.871 6.461 1.00 0.00 H new ATOM 0 HB2 ASP A 17 1.368 -8.238 5.390 1.00 0.00 H new ATOM 0 HB3 ASP A 17 2.937 -8.058 4.631 1.00 0.00 H new ATOM 247 N CYS A 18 2.469 -4.320 4.174 1.00 0.00 N ATOM 248 CA CYS A 18 2.994 -3.571 2.991 1.00 0.00 C ATOM 249 C CYS A 18 3.264 -2.115 3.377 1.00 0.00 C ATOM 250 O CYS A 18 2.633 -1.577 4.266 1.00 0.00 O ATOM 251 CB CYS A 18 1.888 -3.663 1.932 1.00 0.00 C ATOM 252 SG CYS A 18 2.346 -2.665 0.481 1.00 0.00 S ATOM 0 H CYS A 18 1.852 -3.783 4.783 1.00 0.00 H new ATOM 0 HA CYS A 18 3.934 -3.981 2.621 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.738 -4.702 1.638 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.944 -3.309 2.346 1.00 0.00 H new ATOM 257 N CYS A 19 4.193 -1.473 2.715 1.00 0.00 N ATOM 258 CA CYS A 19 4.501 -0.043 3.049 1.00 0.00 C ATOM 259 C CYS A 19 3.306 0.861 2.692 1.00 0.00 C ATOM 260 O CYS A 19 3.211 1.984 3.143 1.00 0.00 O ATOM 261 CB CYS A 19 5.747 0.322 2.222 1.00 0.00 C ATOM 262 SG CYS A 19 7.118 -0.802 2.622 1.00 0.00 S ATOM 0 H CYS A 19 4.751 -1.872 1.960 1.00 0.00 H new ATOM 0 HA CYS A 19 4.685 0.096 4.114 1.00 0.00 H new ATOM 0 HB2 CYS A 19 5.517 0.262 1.158 1.00 0.00 H new ATOM 0 HB3 CYS A 19 6.040 1.352 2.427 1.00 0.00 H new ATOM 267 N ASN A 20 2.388 0.367 1.897 1.00 0.00 N ATOM 268 CA ASN A 20 1.189 1.169 1.514 1.00 0.00 C ATOM 269 C ASN A 20 -0.055 0.265 1.629 1.00 0.00 C ATOM 270 O ASN A 20 -0.479 -0.073 2.713 1.00 0.00 O ATOM 271 CB ASN A 20 1.442 1.606 0.063 1.00 0.00 C ATOM 272 CG ASN A 20 2.828 2.246 -0.071 1.00 0.00 C ATOM 273 OD1 ASN A 20 2.958 3.451 -0.062 1.00 0.00 O ATOM 274 ND2 ASN A 20 3.876 1.484 -0.192 1.00 0.00 N ATOM 0 H ASN A 20 2.421 -0.569 1.494 1.00 0.00 H new ATOM 0 HA ASN A 20 1.022 2.039 2.150 1.00 0.00 H new ATOM 0 HB2 ASN A 20 1.367 0.745 -0.601 1.00 0.00 H new ATOM 0 HB3 ASN A 20 0.676 2.316 -0.248 1.00 0.00 H new ATOM 0 HD21 ASN A 20 4.803 1.901 -0.279 1.00 0.00 H new ATOM 0 HD22 ASN A 20 3.771 0.469 -0.200 1.00 0.00 H new ATOM 281 N CYS A 21 -0.630 -0.158 0.530 1.00 0.00 N ATOM 282 CA CYS A 21 -1.822 -1.062 0.611 1.00 0.00 C ATOM 283 C CYS A 21 -1.765 -2.098 -0.511 1.00 0.00 C ATOM 284 O CYS A 21 -1.376 -1.794 -1.614 1.00 0.00 O ATOM 285 CB CYS A 21 -3.043 -0.157 0.435 1.00 0.00 C ATOM 286 SG CYS A 21 -4.440 -0.839 1.362 1.00 0.00 S ATOM 0 H CYS A 21 -0.329 0.081 -0.415 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.858 -1.603 1.556 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.816 0.850 0.787 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.299 -0.075 -0.621 1.00 0.00 H new ATOM 291 N CYS A 22 -2.152 -3.316 -0.259 1.00 0.00 N ATOM 292 CA CYS A 22 -2.112 -4.335 -1.347 1.00 0.00 C ATOM 293 C CYS A 22 -3.475 -4.417 -2.023 1.00 0.00 C ATOM 294 O CYS A 22 -4.442 -4.858 -1.435 1.00 0.00 O ATOM 295 CB CYS A 22 -1.754 -5.664 -0.678 1.00 0.00 C ATOM 296 SG CYS A 22 -0.048 -6.089 -1.104 1.00 0.00 S ATOM 0 H CYS A 22 -2.491 -3.650 0.643 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.382 -4.081 -2.115 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.864 -5.584 0.403 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.433 -6.449 -1.011 1.00 0.00 H new ATOM 301 N LEU A 23 -3.553 -3.990 -3.250 1.00 0.00 N ATOM 302 CA LEU A 23 -4.854 -4.035 -3.978 1.00 0.00 C ATOM 303 C LEU A 23 -4.876 -5.243 -4.926 1.00 0.00 C ATOM 304 O LEU A 23 -4.007 -6.090 -4.851 1.00 0.00 O ATOM 305 CB LEU A 23 -4.915 -2.714 -4.748 1.00 0.00 C ATOM 306 CG LEU A 23 -6.303 -2.088 -4.586 1.00 0.00 C ATOM 307 CD1 LEU A 23 -6.396 -1.410 -3.219 1.00 0.00 C ATOM 308 CD2 LEU A 23 -6.516 -1.041 -5.679 1.00 0.00 C ATOM 0 H LEU A 23 -2.771 -3.610 -3.784 1.00 0.00 H new ATOM 0 HA LEU A 23 -5.712 -4.147 -3.315 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -4.151 -2.030 -4.378 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -4.704 -2.887 -5.803 1.00 0.00 H new ATOM 0 HG LEU A 23 -7.064 -2.864 -4.665 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -7.383 -0.963 -3.101 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -6.236 -2.150 -2.434 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -5.635 -0.633 -3.146 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -7.503 -0.593 -5.567 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -5.754 -0.266 -5.594 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -6.442 -1.516 -6.657 1.00 0.00 H new ATOM 320 N SER A 24 -5.871 -5.313 -5.797 1.00 0.00 N ATOM 321 CA SER A 24 -6.018 -6.455 -6.775 1.00 0.00 C ATOM 322 C SER A 24 -4.738 -7.294 -6.908 1.00 0.00 C ATOM 323 O SER A 24 -4.743 -8.483 -6.646 1.00 0.00 O ATOM 324 CB SER A 24 -6.361 -5.791 -8.108 1.00 0.00 C ATOM 325 OG SER A 24 -7.741 -5.440 -8.116 1.00 0.00 O ATOM 0 H SER A 24 -6.604 -4.608 -5.871 1.00 0.00 H new ATOM 0 HA SER A 24 -6.784 -7.154 -6.437 1.00 0.00 H new ATOM 0 HB2 SER A 24 -5.747 -4.902 -8.254 1.00 0.00 H new ATOM 0 HB3 SER A 24 -6.141 -6.469 -8.933 1.00 0.00 H new ATOM 0 HG SER A 24 -7.965 -5.012 -8.969 1.00 0.00 H new ATOM 331 N GLY A 25 -3.650 -6.688 -7.297 1.00 0.00 N ATOM 332 CA GLY A 25 -2.380 -7.456 -7.428 1.00 0.00 C ATOM 333 C GLY A 25 -1.186 -6.498 -7.396 1.00 0.00 C ATOM 334 O GLY A 25 -0.345 -6.533 -8.272 1.00 0.00 O ATOM 0 H GLY A 25 -3.586 -5.697 -7.529 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -2.298 -8.181 -6.618 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -2.380 -8.020 -8.361 1.00 0.00 H new ATOM 338 N ILE A 26 -1.098 -5.642 -6.399 1.00 0.00 N ATOM 339 CA ILE A 26 0.058 -4.686 -6.325 1.00 0.00 C ATOM 340 C ILE A 26 -0.022 -3.823 -5.049 1.00 0.00 C ATOM 341 O ILE A 26 -1.096 -3.468 -4.592 1.00 0.00 O ATOM 342 CB ILE A 26 -0.060 -3.822 -7.603 1.00 0.00 C ATOM 343 CG1 ILE A 26 1.134 -4.090 -8.524 1.00 0.00 C ATOM 344 CG2 ILE A 26 -0.088 -2.329 -7.259 1.00 0.00 C ATOM 345 CD1 ILE A 26 0.727 -3.822 -9.973 1.00 0.00 C ATOM 0 H ILE A 26 -1.773 -5.565 -5.638 1.00 0.00 H new ATOM 0 HA ILE A 26 1.018 -5.201 -6.274 1.00 0.00 H new ATOM 0 HB ILE A 26 -0.991 -4.090 -8.102 1.00 0.00 H new ATOM 0 HG12 ILE A 26 1.972 -3.451 -8.246 1.00 0.00 H new ATOM 0 HG13 ILE A 26 1.469 -5.121 -8.413 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -0.171 -1.746 -8.176 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -0.943 -2.120 -6.617 1.00 0.00 H new ATOM 0 HG23 ILE A 26 0.831 -2.058 -6.739 1.00 0.00 H new ATOM 0 HD11 ILE A 26 1.575 -4.012 -10.630 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -0.098 -4.479 -10.247 1.00 0.00 H new ATOM 0 HD13 ILE A 26 0.413 -2.783 -10.077 1.00 0.00 H new ATOM 357 N CYS A 27 1.110 -3.491 -4.477 1.00 0.00 N ATOM 358 CA CYS A 27 1.109 -2.647 -3.236 1.00 0.00 C ATOM 359 C CYS A 27 0.924 -1.166 -3.603 1.00 0.00 C ATOM 360 O CYS A 27 1.851 -0.500 -4.014 1.00 0.00 O ATOM 361 CB CYS A 27 2.463 -2.881 -2.551 1.00 0.00 C ATOM 362 SG CYS A 27 2.215 -3.935 -1.086 1.00 0.00 S ATOM 0 H CYS A 27 2.033 -3.766 -4.813 1.00 0.00 H new ATOM 0 HA CYS A 27 0.289 -2.915 -2.570 1.00 0.00 H new ATOM 0 HB2 CYS A 27 3.158 -3.357 -3.243 1.00 0.00 H new ATOM 0 HB3 CYS A 27 2.906 -1.929 -2.259 1.00 0.00 H new ATOM 367 N ALA A 28 -0.261 -0.645 -3.461 1.00 0.00 N ATOM 368 CA ALA A 28 -0.501 0.790 -3.807 1.00 0.00 C ATOM 369 C ALA A 28 -1.013 1.568 -2.592 1.00 0.00 C ATOM 370 O ALA A 28 -1.793 1.049 -1.815 1.00 0.00 O ATOM 371 CB ALA A 28 -1.572 0.764 -4.896 1.00 0.00 C ATOM 0 H ALA A 28 -1.079 -1.150 -3.119 1.00 0.00 H new ATOM 0 HA ALA A 28 0.416 1.281 -4.134 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -1.803 1.784 -5.203 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -1.205 0.201 -5.754 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -2.473 0.289 -4.509 1.00 0.00 H new ATOM 392 N SER A 30 -2.817 4.353 -2.786 1.00 0.00 N ATOM 393 CA SER A 30 -4.175 4.926 -3.087 1.00 0.00 C ATOM 394 C SER A 30 -5.278 4.182 -2.313 1.00 0.00 C ATOM 395 O SER A 30 -5.444 2.988 -2.449 1.00 0.00 O ATOM 396 CB SER A 30 -4.368 4.734 -4.602 1.00 0.00 C ATOM 397 OG SER A 30 -3.283 3.977 -5.142 1.00 0.00 O ATOM 0 HA SER A 30 -4.239 5.973 -2.789 1.00 0.00 H new ATOM 0 HB2 SER A 30 -5.311 4.222 -4.795 1.00 0.00 H new ATOM 0 HB3 SER A 30 -4.426 5.704 -5.095 1.00 0.00 H new ATOM 0 HG SER A 30 -2.830 3.493 -4.420 1.00 0.00 H new ATOM 403 N THR A 31 -6.034 4.885 -1.504 1.00 0.00 N ATOM 404 CA THR A 31 -7.131 4.225 -0.722 1.00 0.00 C ATOM 405 C THR A 31 -8.148 5.270 -0.232 1.00 0.00 C ATOM 406 O THR A 31 -8.396 5.399 0.952 1.00 0.00 O ATOM 407 CB THR A 31 -6.424 3.540 0.464 1.00 0.00 C ATOM 408 OG1 THR A 31 -7.400 2.917 1.298 1.00 0.00 O ATOM 409 CG2 THR A 31 -5.627 4.568 1.287 1.00 0.00 C ATOM 0 H THR A 31 -5.940 5.889 -1.350 1.00 0.00 H new ATOM 0 HA THR A 31 -7.692 3.509 -1.323 1.00 0.00 H new ATOM 0 HB THR A 31 -5.732 2.792 0.077 1.00 0.00 H new ATOM 0 HG1 THR A 31 -6.962 2.542 2.090 1.00 0.00 H new ATOM 0 HG21 THR A 31 -5.135 4.065 2.120 1.00 0.00 H new ATOM 0 HG22 THR A 31 -4.876 5.038 0.652 1.00 0.00 H new ATOM 0 HG23 THR A 31 -6.305 5.330 1.673 1.00 0.00 H new ATOM 417 N ASN A 32 -8.743 6.019 -1.129 1.00 0.00 N ATOM 418 CA ASN A 32 -9.744 7.048 -0.704 1.00 0.00 C ATOM 419 C ASN A 32 -10.815 7.251 -1.787 1.00 0.00 C ATOM 420 O ASN A 32 -11.336 8.339 -1.959 1.00 0.00 O ATOM 421 CB ASN A 32 -8.926 8.330 -0.519 1.00 0.00 C ATOM 422 CG ASN A 32 -9.751 9.359 0.256 1.00 0.00 C ATOM 423 OD1 ASN A 32 -10.459 9.018 1.183 1.00 0.00 O ATOM 424 ND2 ASN A 32 -9.698 10.614 -0.092 1.00 0.00 N ATOM 0 H ASN A 32 -8.579 5.963 -2.134 1.00 0.00 H new ATOM 0 HA ASN A 32 -10.272 6.754 0.203 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -8.003 8.110 0.018 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -8.641 8.735 -1.490 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -10.250 11.307 0.413 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -9.105 10.903 -0.870 1.00 0.00 H new ATOM 431 N TRP A 33 -11.143 6.219 -2.522 1.00 0.00 N ATOM 432 CA TRP A 33 -12.178 6.364 -3.602 1.00 0.00 C ATOM 433 C TRP A 33 -12.855 5.018 -3.879 1.00 0.00 C ATOM 434 O TRP A 33 -14.062 4.913 -3.883 1.00 0.00 O ATOM 435 CB TRP A 33 -11.442 6.866 -4.869 1.00 0.00 C ATOM 436 CG TRP A 33 -9.947 6.766 -4.724 1.00 0.00 C ATOM 437 CD1 TRP A 33 -9.219 5.649 -4.937 1.00 0.00 C ATOM 438 CD2 TRP A 33 -9.001 7.806 -4.345 1.00 0.00 C ATOM 439 NE1 TRP A 33 -7.888 5.934 -4.700 1.00 0.00 N ATOM 440 CE2 TRP A 33 -7.702 7.254 -4.334 1.00 0.00 C ATOM 441 CE3 TRP A 33 -9.148 9.163 -4.005 1.00 0.00 C ATOM 442 CZ2 TRP A 33 -6.583 8.017 -4.007 1.00 0.00 C ATOM 443 CZ3 TRP A 33 -8.024 9.937 -3.677 1.00 0.00 C ATOM 444 CH2 TRP A 33 -6.746 9.364 -3.672 1.00 0.00 C ATOM 0 H TRP A 33 -10.744 5.285 -2.425 1.00 0.00 H new ATOM 0 HA TRP A 33 -12.956 7.065 -3.300 1.00 0.00 H new ATOM 0 HB2 TRP A 33 -11.763 6.282 -5.731 1.00 0.00 H new ATOM 0 HB3 TRP A 33 -11.720 7.902 -5.064 1.00 0.00 H new ATOM 0 HD1 TRP A 33 -9.612 4.691 -5.242 1.00 0.00 H new ATOM 0 HE1 TRP A 33 -7.134 5.253 -4.785 1.00 0.00 H new ATOM 0 HE3 TRP A 33 -10.130 9.611 -3.996 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 -5.599 7.572 -4.012 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 -8.145 10.981 -3.427 1.00 0.00 H new ATOM 0 HH2 TRP A 33 -5.887 9.963 -3.409 1.00 0.00 H new ATOM 455 N ILE A 34 -12.079 3.994 -4.114 1.00 0.00 N ATOM 456 CA ILE A 34 -12.671 2.645 -4.398 1.00 0.00 C ATOM 457 C ILE A 34 -12.146 1.590 -3.410 1.00 0.00 C ATOM 458 O ILE A 34 -12.275 0.402 -3.635 1.00 0.00 O ATOM 459 CB ILE A 34 -12.219 2.293 -5.817 1.00 0.00 C ATOM 460 CG1 ILE A 34 -10.690 2.211 -5.876 1.00 0.00 C ATOM 461 CG2 ILE A 34 -12.711 3.352 -6.807 1.00 0.00 C ATOM 462 CD1 ILE A 34 -10.257 1.630 -7.224 1.00 0.00 C ATOM 0 H ILE A 34 -11.060 4.029 -4.123 1.00 0.00 H new ATOM 0 HA ILE A 34 -13.756 2.663 -4.298 1.00 0.00 H new ATOM 0 HB ILE A 34 -12.643 1.326 -6.087 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -10.257 3.202 -5.740 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -10.318 1.587 -5.064 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -12.383 3.090 -7.813 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -13.800 3.397 -6.781 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -12.301 4.324 -6.533 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -9.169 1.573 -7.263 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -10.677 0.631 -7.342 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -10.616 2.272 -8.029 1.00 0.00 H new ATOM 474 N LEU A 35 -11.547 2.009 -2.329 1.00 0.00 N ATOM 475 CA LEU A 35 -11.014 1.024 -1.347 1.00 0.00 C ATOM 476 C LEU A 35 -11.937 0.946 -0.124 1.00 0.00 C ATOM 477 O LEU A 35 -12.076 1.908 0.604 1.00 0.00 O ATOM 478 CB LEU A 35 -9.626 1.555 -0.962 1.00 0.00 C ATOM 479 CG LEU A 35 -8.566 0.884 -1.841 1.00 0.00 C ATOM 480 CD1 LEU A 35 -8.288 1.753 -3.069 1.00 0.00 C ATOM 481 CD2 LEU A 35 -7.274 0.714 -1.041 1.00 0.00 C ATOM 0 H LEU A 35 -11.404 2.989 -2.084 1.00 0.00 H new ATOM 0 HA LEU A 35 -10.956 0.016 -1.757 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -9.589 2.637 -1.090 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -9.425 1.351 0.090 1.00 0.00 H new ATOM 0 HG LEU A 35 -8.931 -0.092 -2.162 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -7.533 1.272 -3.692 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -9.207 1.877 -3.643 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -7.926 2.730 -2.749 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -6.519 0.237 -1.666 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -6.914 1.691 -0.720 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -7.467 0.093 -0.166 1.00 0.00 H new ATOM 493 N PRO A 36 -12.549 -0.202 0.058 1.00 0.00 N ATOM 494 CA PRO A 36 -13.473 -0.401 1.206 1.00 0.00 C ATOM 495 C PRO A 36 -12.702 -0.492 2.530 1.00 0.00 C ATOM 496 O PRO A 36 -13.014 0.199 3.482 1.00 0.00 O ATOM 497 CB PRO A 36 -14.174 -1.719 0.877 1.00 0.00 C ATOM 498 CG PRO A 36 -13.232 -2.451 -0.030 1.00 0.00 C ATOM 499 CD PRO A 36 -12.446 -1.407 -0.783 1.00 0.00 C ATOM 0 HA PRO A 36 -14.171 0.426 1.337 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -14.376 -2.294 1.781 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -15.133 -1.544 0.390 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -12.566 -3.096 0.544 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -13.781 -3.093 -0.719 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -11.408 -1.711 -0.919 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -12.860 -1.236 -1.777 1.00 0.00 H new ATOM 507 N GLY A 37 -11.702 -1.332 2.600 1.00 0.00 N ATOM 508 CA GLY A 37 -10.921 -1.464 3.865 1.00 0.00 C ATOM 509 C GLY A 37 -9.424 -1.351 3.567 1.00 0.00 C ATOM 510 O GLY A 37 -8.840 -2.228 2.964 1.00 0.00 O ATOM 0 H GLY A 37 -11.393 -1.932 1.835 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -11.220 -0.688 4.570 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -11.135 -2.423 4.337 1.00 0.00 H new ATOM 514 N CYS A 38 -8.800 -0.284 3.990 1.00 0.00 N ATOM 515 CA CYS A 38 -7.334 -0.111 3.745 1.00 0.00 C ATOM 516 C CYS A 38 -6.822 1.104 4.519 1.00 0.00 C ATOM 517 O CYS A 38 -7.432 2.157 4.497 1.00 0.00 O ATOM 518 CB CYS A 38 -7.184 0.115 2.236 1.00 0.00 C ATOM 519 SG CYS A 38 -5.533 0.776 1.881 1.00 0.00 S ATOM 0 H CYS A 38 -9.244 0.481 4.498 1.00 0.00 H new ATOM 0 HA CYS A 38 -6.761 -0.977 4.074 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -7.334 -0.823 1.701 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -7.948 0.809 1.884 1.00 0.00 H new ATOM 524 N SER A 39 -5.718 0.971 5.196 1.00 0.00 N ATOM 525 CA SER A 39 -5.170 2.127 5.968 1.00 0.00 C ATOM 526 C SER A 39 -3.706 1.858 6.341 1.00 0.00 C ATOM 527 O SER A 39 -3.174 0.799 6.062 1.00 0.00 O ATOM 528 CB SER A 39 -6.050 2.239 7.227 1.00 0.00 C ATOM 529 OG SER A 39 -6.339 0.943 7.751 1.00 0.00 O ATOM 0 H SER A 39 -5.169 0.113 5.251 1.00 0.00 H new ATOM 0 HA SER A 39 -5.187 3.053 5.393 1.00 0.00 H new ATOM 0 HB2 SER A 39 -5.541 2.838 7.982 1.00 0.00 H new ATOM 0 HB3 SER A 39 -6.979 2.755 6.984 1.00 0.00 H new ATOM 0 HG SER A 39 -6.897 1.031 8.552 1.00 0.00 H new ATOM 535 N THR A 40 -3.053 2.803 6.963 1.00 0.00 N ATOM 536 CA THR A 40 -1.626 2.597 7.358 1.00 0.00 C ATOM 537 C THR A 40 -1.550 1.857 8.700 1.00 0.00 C ATOM 538 O THR A 40 -2.463 1.931 9.504 1.00 0.00 O ATOM 539 CB THR A 40 -1.027 4.007 7.478 1.00 0.00 C ATOM 540 OG1 THR A 40 -2.064 4.965 7.692 1.00 0.00 O ATOM 541 CG2 THR A 40 -0.284 4.349 6.189 1.00 0.00 C ATOM 0 H THR A 40 -3.445 3.710 7.216 1.00 0.00 H new ATOM 0 HA THR A 40 -1.083 1.993 6.632 1.00 0.00 H new ATOM 0 HB THR A 40 -0.339 4.032 8.323 1.00 0.00 H new ATOM 0 HG1 THR A 40 -2.524 4.766 8.534 1.00 0.00 H new ATOM 0 HG21 THR A 40 0.143 5.349 6.269 1.00 0.00 H new ATOM 0 HG22 THR A 40 0.515 3.625 6.027 1.00 0.00 H new ATOM 0 HG23 THR A 40 -0.978 4.317 5.349 1.00 0.00 H new