USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=5 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 Single : A 9 GLN : amide:sc= -0.081 K(o=-0.081,f=-1.4) USER MOD Single : A 11 SER OG : rot 170:sc= 0.396 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.0689 USER MOD Single : A 16 GLN : amide:sc= -0.335 K(o=-0.34,f=-1.2) USER MOD Single : A 20 ASN : amide:sc= 0.32 K(o=0.32,f=-0.26) USER MOD Single : A 21 THR OG1 : rot -18:sc= 0.228 USER MOD Single : A 29 LYS NZ :NH3+ -156:sc= -0.227 (180deg=-0.844) USER MOD Single : A 31 SER OG : rot -150:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 15 N ILE A 2 -7.252 -6.652 -1.697 1.00 0.00 N ATOM 16 CA ILE A 2 -6.703 -5.895 -0.581 1.00 0.00 C ATOM 17 C ILE A 2 -5.409 -5.157 -0.900 1.00 0.00 C ATOM 18 O ILE A 2 -5.142 -4.117 -0.313 1.00 0.00 O ATOM 19 CB ILE A 2 -6.483 -6.858 0.588 1.00 0.00 C ATOM 20 CG1 ILE A 2 -6.095 -6.186 1.904 1.00 0.00 C ATOM 21 CG2 ILE A 2 -5.429 -7.937 0.302 1.00 0.00 C ATOM 22 CD1 ILE A 2 -7.170 -5.231 2.414 1.00 0.00 C ATOM 0 HA ILE A 2 -7.424 -5.117 -0.333 1.00 0.00 H new ATOM 0 HB ILE A 2 -7.468 -7.311 0.698 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -5.907 -6.951 2.657 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -5.163 -5.638 1.767 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -5.325 -8.584 1.173 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -5.741 -8.532 -0.556 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -4.472 -7.462 0.086 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -6.842 -4.781 3.351 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -7.340 -4.447 1.676 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -8.096 -5.781 2.580 1.00 0.00 H new ATOM 34 N CYS A 3 -4.585 -5.676 -1.798 1.00 0.00 N ATOM 35 CA CYS A 3 -3.375 -4.968 -2.186 1.00 0.00 C ATOM 36 C CYS A 3 -3.759 -3.619 -2.788 1.00 0.00 C ATOM 37 O CYS A 3 -3.238 -2.582 -2.390 1.00 0.00 O ATOM 38 CB CYS A 3 -2.572 -5.810 -3.184 1.00 0.00 C ATOM 39 SG CYS A 3 -0.795 -5.739 -2.932 1.00 0.00 S ATOM 0 H CYS A 3 -4.729 -6.571 -2.265 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.747 -4.797 -1.312 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.898 -6.848 -3.114 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.800 -5.472 -4.195 1.00 0.00 H new ATOM 44 N ASP A 4 -4.733 -3.632 -3.701 1.00 0.00 N ATOM 45 CA ASP A 4 -5.291 -2.436 -4.326 1.00 0.00 C ATOM 46 C ASP A 4 -5.817 -1.508 -3.241 1.00 0.00 C ATOM 47 O ASP A 4 -5.553 -0.310 -3.260 1.00 0.00 O ATOM 48 CB ASP A 4 -6.434 -2.843 -5.264 1.00 0.00 C ATOM 49 CG ASP A 4 -6.933 -1.754 -6.183 1.00 0.00 C ATOM 50 OD1 ASP A 4 -6.888 -0.557 -5.841 1.00 0.00 O ATOM 51 OD2 ASP A 4 -7.389 -2.150 -7.274 1.00 0.00 O ATOM 0 H ASP A 4 -5.164 -4.495 -4.032 1.00 0.00 H new ATOM 0 HA ASP A 4 -4.521 -1.921 -4.901 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -6.101 -3.684 -5.872 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -7.269 -3.197 -4.660 1.00 0.00 H new ATOM 56 N ILE A 5 -6.549 -2.086 -2.286 1.00 0.00 N ATOM 57 CA ILE A 5 -7.106 -1.358 -1.156 1.00 0.00 C ATOM 58 C ILE A 5 -5.990 -0.628 -0.419 1.00 0.00 C ATOM 59 O ILE A 5 -6.011 0.591 -0.345 1.00 0.00 O ATOM 60 CB ILE A 5 -7.887 -2.290 -0.212 1.00 0.00 C ATOM 61 CG1 ILE A 5 -8.997 -2.989 -0.999 1.00 0.00 C ATOM 62 CG2 ILE A 5 -8.464 -1.533 0.987 1.00 0.00 C ATOM 63 CD1 ILE A 5 -9.941 -3.847 -0.157 1.00 0.00 C ATOM 0 H ILE A 5 -6.771 -3.082 -2.280 1.00 0.00 H new ATOM 0 HA ILE A 5 -7.819 -0.624 -1.531 1.00 0.00 H new ATOM 0 HB ILE A 5 -7.198 -3.034 0.187 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -9.584 -2.233 -1.520 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -8.540 -3.619 -1.762 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -9.008 -2.227 1.628 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -7.653 -1.075 1.553 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -9.143 -0.757 0.635 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -10.693 -4.301 -0.802 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -9.372 -4.630 0.344 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -10.432 -3.222 0.589 1.00 0.00 H new ATOM 75 N ALA A 6 -5.025 -1.357 0.135 1.00 0.00 N ATOM 76 CA ALA A 6 -3.906 -0.812 0.887 1.00 0.00 C ATOM 77 C ALA A 6 -3.232 0.302 0.088 1.00 0.00 C ATOM 78 O ALA A 6 -3.007 1.395 0.607 1.00 0.00 O ATOM 79 CB ALA A 6 -2.924 -1.956 1.182 1.00 0.00 C ATOM 0 H ALA A 6 -5.003 -2.375 0.069 1.00 0.00 H new ATOM 0 HA ALA A 6 -4.250 -0.380 1.826 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -2.075 -1.570 1.746 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -3.428 -2.726 1.766 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -2.572 -2.384 0.244 1.00 0.00 H new ATOM 85 N ILE A 7 -2.953 0.034 -1.188 1.00 0.00 N ATOM 86 CA ILE A 7 -2.387 1.001 -2.113 1.00 0.00 C ATOM 87 C ILE A 7 -3.253 2.265 -2.154 1.00 0.00 C ATOM 88 O ILE A 7 -2.751 3.374 -1.981 1.00 0.00 O ATOM 89 CB ILE A 7 -2.167 0.334 -3.483 1.00 0.00 C ATOM 90 CG1 ILE A 7 -1.042 -0.711 -3.355 1.00 0.00 C ATOM 91 CG2 ILE A 7 -1.752 1.365 -4.535 1.00 0.00 C ATOM 92 CD1 ILE A 7 -1.017 -1.688 -4.534 1.00 0.00 C ATOM 0 H ILE A 7 -3.119 -0.880 -1.610 1.00 0.00 H new ATOM 0 HA ILE A 7 -1.405 1.333 -1.774 1.00 0.00 H new ATOM 0 HB ILE A 7 -3.102 -0.133 -3.794 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -0.081 -0.200 -3.289 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -1.171 -1.268 -2.427 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -1.603 0.867 -5.493 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -2.534 2.118 -4.635 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -0.823 1.845 -4.227 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -0.207 -2.404 -4.396 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -1.967 -2.220 -4.586 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -0.860 -1.136 -5.461 1.00 0.00 H new ATOM 104 N ALA A 8 -4.557 2.105 -2.366 1.00 0.00 N ATOM 105 CA ALA A 8 -5.510 3.198 -2.472 1.00 0.00 C ATOM 106 C ALA A 8 -5.674 3.936 -1.146 1.00 0.00 C ATOM 107 O ALA A 8 -6.028 5.115 -1.105 1.00 0.00 O ATOM 108 CB ALA A 8 -6.857 2.615 -2.905 1.00 0.00 C ATOM 0 H ALA A 8 -4.988 1.186 -2.471 1.00 0.00 H new ATOM 0 HA ALA A 8 -5.141 3.918 -3.203 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -7.590 3.417 -2.992 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -6.746 2.119 -3.869 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -7.196 1.892 -2.163 1.00 0.00 H new ATOM 114 N GLN A 9 -5.517 3.212 -0.047 1.00 0.00 N ATOM 115 CA GLN A 9 -5.723 3.689 1.303 1.00 0.00 C ATOM 116 C GLN A 9 -4.484 4.397 1.821 1.00 0.00 C ATOM 117 O GLN A 9 -4.588 5.201 2.746 1.00 0.00 O ATOM 118 CB GLN A 9 -6.116 2.500 2.192 1.00 0.00 C ATOM 119 CG GLN A 9 -7.608 2.220 1.976 1.00 0.00 C ATOM 120 CD GLN A 9 -8.213 1.289 3.016 1.00 0.00 C ATOM 121 OE1 GLN A 9 -7.583 0.956 4.013 1.00 0.00 O ATOM 122 NE2 GLN A 9 -9.454 0.878 2.800 1.00 0.00 N ATOM 0 H GLN A 9 -5.230 2.234 -0.079 1.00 0.00 H new ATOM 0 HA GLN A 9 -6.530 4.421 1.318 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -5.523 1.622 1.938 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -5.918 2.726 3.240 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -8.151 3.165 1.988 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -7.747 1.784 0.987 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -9.950 1.174 1.959 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -9.913 0.266 3.474 1.00 0.00 H new ATOM 131 N CYS A 10 -3.322 4.119 1.239 1.00 0.00 N ATOM 132 CA CYS A 10 -2.065 4.585 1.764 1.00 0.00 C ATOM 133 C CYS A 10 -1.888 4.101 3.197 1.00 0.00 C ATOM 134 O CYS A 10 -2.046 4.841 4.165 1.00 0.00 O ATOM 135 CB CYS A 10 -1.850 6.091 1.615 1.00 0.00 C ATOM 136 SG CYS A 10 -2.965 7.182 0.721 1.00 0.00 S ATOM 0 H CYS A 10 -3.236 3.562 0.389 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.277 4.146 1.152 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.780 6.490 2.627 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.870 6.215 1.155 1.00 0.00 H new ATOM 141 N SER A 11 -1.583 2.817 3.318 1.00 0.00 N ATOM 142 CA SER A 11 -1.260 2.171 4.568 1.00 0.00 C ATOM 143 C SER A 11 -0.222 1.098 4.279 1.00 0.00 C ATOM 144 O SER A 11 -0.558 0.066 3.701 1.00 0.00 O ATOM 145 CB SER A 11 -2.538 1.572 5.152 1.00 0.00 C ATOM 146 OG SER A 11 -2.275 0.964 6.408 1.00 0.00 O ATOM 0 H SER A 11 -1.555 2.182 2.520 1.00 0.00 H new ATOM 0 HA SER A 11 -0.852 2.873 5.295 1.00 0.00 H new ATOM 0 HB2 SER A 11 -3.291 2.351 5.269 1.00 0.00 H new ATOM 0 HB3 SER A 11 -2.948 0.834 4.463 1.00 0.00 H new ATOM 0 HG SER A 11 -3.122 0.729 6.842 1.00 0.00 H new ATOM 152 N LEU A 12 1.017 1.308 4.715 1.00 0.00 N ATOM 153 CA LEU A 12 2.008 0.248 4.693 1.00 0.00 C ATOM 154 C LEU A 12 1.531 -0.855 5.633 1.00 0.00 C ATOM 155 O LEU A 12 1.627 -2.028 5.313 1.00 0.00 O ATOM 156 CB LEU A 12 3.392 0.770 5.107 1.00 0.00 C ATOM 157 CG LEU A 12 3.964 1.899 4.225 1.00 0.00 C ATOM 158 CD1 LEU A 12 5.476 1.977 4.440 1.00 0.00 C ATOM 159 CD2 LEU A 12 3.780 1.681 2.726 1.00 0.00 C ATOM 0 H LEU A 12 1.353 2.198 5.084 1.00 0.00 H new ATOM 0 HA LEU A 12 2.114 -0.142 3.681 1.00 0.00 H new ATOM 0 HB2 LEU A 12 3.334 1.129 6.135 1.00 0.00 H new ATOM 0 HB3 LEU A 12 4.093 -0.064 5.100 1.00 0.00 H new ATOM 0 HG LEU A 12 3.422 2.797 4.520 1.00 0.00 H new ATOM 0 HD11 LEU A 12 5.891 2.772 3.821 1.00 0.00 H new ATOM 0 HD12 LEU A 12 5.684 2.188 5.489 1.00 0.00 H new ATOM 0 HD13 LEU A 12 5.932 1.027 4.164 1.00 0.00 H new ATOM 0 HD21 LEU A 12 4.210 2.521 2.181 1.00 0.00 H new ATOM 0 HD22 LEU A 12 4.281 0.760 2.428 1.00 0.00 H new ATOM 0 HD23 LEU A 12 2.717 1.606 2.497 1.00 0.00 H new ATOM 171 N THR A 13 0.950 -0.509 6.777 1.00 0.00 N ATOM 172 CA THR A 13 0.453 -1.516 7.695 1.00 0.00 C ATOM 173 C THR A 13 -0.563 -2.455 7.040 1.00 0.00 C ATOM 174 O THR A 13 -0.501 -3.669 7.232 1.00 0.00 O ATOM 175 CB THR A 13 -0.134 -0.804 8.912 1.00 0.00 C ATOM 176 OG1 THR A 13 0.651 0.335 9.221 1.00 0.00 O ATOM 177 CG2 THR A 13 -0.210 -1.718 10.135 1.00 0.00 C ATOM 0 H THR A 13 0.814 0.454 7.085 1.00 0.00 H new ATOM 0 HA THR A 13 1.279 -2.157 8.004 1.00 0.00 H new ATOM 0 HB THR A 13 -1.151 -0.506 8.659 1.00 0.00 H new ATOM 0 HG1 THR A 13 0.272 0.792 10.001 1.00 0.00 H new ATOM 0 HG21 THR A 13 -0.634 -1.167 10.975 1.00 0.00 H new ATOM 0 HG22 THR A 13 -0.842 -2.577 9.909 1.00 0.00 H new ATOM 0 HG23 THR A 13 0.791 -2.062 10.395 1.00 0.00 H new ATOM 185 N LEU A 14 -1.521 -1.930 6.275 1.00 0.00 N ATOM 186 CA LEU A 14 -2.512 -2.808 5.671 1.00 0.00 C ATOM 187 C LEU A 14 -1.860 -3.686 4.593 1.00 0.00 C ATOM 188 O LEU A 14 -2.374 -4.754 4.268 1.00 0.00 O ATOM 189 CB LEU A 14 -3.708 -2.001 5.142 1.00 0.00 C ATOM 190 CG LEU A 14 -5.072 -2.580 5.511 1.00 0.00 C ATOM 191 CD1 LEU A 14 -6.178 -1.707 4.912 1.00 0.00 C ATOM 192 CD2 LEU A 14 -5.220 -4.006 5.027 1.00 0.00 C ATOM 0 H LEU A 14 -1.628 -0.937 6.066 1.00 0.00 H new ATOM 0 HA LEU A 14 -2.907 -3.480 6.433 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -3.643 -0.983 5.527 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -3.636 -1.937 4.056 1.00 0.00 H new ATOM 0 HG LEU A 14 -5.155 -2.588 6.598 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -7.151 -2.121 5.176 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -6.096 -0.694 5.306 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -6.076 -1.684 3.827 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -6.203 -4.385 5.307 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -5.116 -4.035 3.942 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -4.448 -4.627 5.482 1.00 0.00 H new ATOM 204 N CYS A 15 -0.708 -3.280 4.051 1.00 0.00 N ATOM 205 CA CYS A 15 -0.019 -4.094 3.056 1.00 0.00 C ATOM 206 C CYS A 15 0.298 -5.485 3.591 1.00 0.00 C ATOM 207 O CYS A 15 0.402 -6.407 2.791 1.00 0.00 O ATOM 208 CB CYS A 15 1.246 -3.436 2.495 1.00 0.00 C ATOM 209 SG CYS A 15 0.971 -2.194 1.220 1.00 0.00 S ATOM 0 H CYS A 15 -0.241 -2.403 4.283 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.718 -4.187 2.225 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.790 -2.973 3.318 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.890 -4.215 2.087 1.00 0.00 H new ATOM 214 N GLN A 16 0.430 -5.690 4.907 1.00 0.00 N ATOM 215 CA GLN A 16 0.580 -7.034 5.441 1.00 0.00 C ATOM 216 C GLN A 16 -0.508 -8.035 5.036 1.00 0.00 C ATOM 217 O GLN A 16 -0.240 -9.241 5.069 1.00 0.00 O ATOM 218 CB GLN A 16 0.713 -6.955 6.956 1.00 0.00 C ATOM 219 CG GLN A 16 2.131 -6.541 7.329 1.00 0.00 C ATOM 220 CD GLN A 16 2.294 -5.047 7.527 1.00 0.00 C ATOM 221 OE1 GLN A 16 2.706 -4.327 6.628 1.00 0.00 O ATOM 222 NE2 GLN A 16 2.065 -4.577 8.744 1.00 0.00 N ATOM 0 H GLN A 16 0.435 -4.949 5.607 1.00 0.00 H new ATOM 0 HA GLN A 16 1.485 -7.437 4.988 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -0.002 -6.237 7.356 1.00 0.00 H new ATOM 0 HB3 GLN A 16 0.477 -7.921 7.402 1.00 0.00 H new ATOM 0 HG2 GLN A 16 2.421 -7.054 8.246 1.00 0.00 H new ATOM 0 HG3 GLN A 16 2.815 -6.872 6.548 1.00 0.00 H new ATOM 0 HE21 GLN A 16 1.721 -5.200 9.475 1.00 0.00 H new ATOM 0 HE22 GLN A 16 2.232 -3.592 8.950 1.00 0.00 H new ATOM 231 N ASP A 17 -1.711 -7.593 4.669 1.00 0.00 N ATOM 232 CA ASP A 17 -2.723 -8.520 4.168 1.00 0.00 C ATOM 233 C ASP A 17 -2.361 -8.958 2.749 1.00 0.00 C ATOM 234 O ASP A 17 -2.704 -10.066 2.325 1.00 0.00 O ATOM 235 CB ASP A 17 -4.123 -7.893 4.180 1.00 0.00 C ATOM 236 CG ASP A 17 -4.805 -7.963 5.532 1.00 0.00 C ATOM 237 OD1 ASP A 17 -4.121 -8.006 6.571 1.00 0.00 O ATOM 238 OD2 ASP A 17 -6.054 -7.967 5.568 1.00 0.00 O ATOM 0 H ASP A 17 -2.004 -6.617 4.708 1.00 0.00 H new ATOM 0 HA ASP A 17 -2.742 -9.386 4.829 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -4.048 -6.850 3.873 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -4.745 -8.398 3.441 1.00 0.00 H new ATOM 243 N CYS A 18 -1.697 -8.084 1.993 1.00 0.00 N ATOM 244 CA CYS A 18 -1.239 -8.394 0.649 1.00 0.00 C ATOM 245 C CYS A 18 0.033 -9.239 0.722 1.00 0.00 C ATOM 246 O CYS A 18 1.002 -8.840 1.367 1.00 0.00 O ATOM 247 CB CYS A 18 -0.997 -7.125 -0.168 1.00 0.00 C ATOM 248 SG CYS A 18 -0.422 -7.499 -1.842 1.00 0.00 S ATOM 0 H CYS A 18 -1.464 -7.140 2.301 1.00 0.00 H new ATOM 0 HA CYS A 18 -2.020 -8.962 0.143 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.919 -6.547 -0.222 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.259 -6.502 0.338 1.00 0.00 H new ATOM 253 N GLU A 19 0.014 -10.397 0.051 1.00 0.00 N ATOM 254 CA GLU A 19 1.076 -11.402 0.007 1.00 0.00 C ATOM 255 C GLU A 19 2.460 -10.751 0.071 1.00 0.00 C ATOM 256 O GLU A 19 3.233 -10.940 1.015 1.00 0.00 O ATOM 257 CB GLU A 19 0.868 -12.232 -1.276 1.00 0.00 C ATOM 258 CG GLU A 19 2.091 -12.961 -1.860 1.00 0.00 C ATOM 259 CD GLU A 19 2.727 -13.911 -0.873 1.00 0.00 C ATOM 260 OE1 GLU A 19 1.973 -14.692 -0.262 1.00 0.00 O ATOM 261 OE2 GLU A 19 3.965 -13.863 -0.708 1.00 0.00 O ATOM 0 H GLU A 19 -0.793 -10.671 -0.509 1.00 0.00 H new ATOM 0 HA GLU A 19 1.027 -12.058 0.876 1.00 0.00 H new ATOM 0 HB2 GLU A 19 0.098 -12.977 -1.073 1.00 0.00 H new ATOM 0 HB3 GLU A 19 0.474 -11.568 -2.045 1.00 0.00 H new ATOM 0 HG2 GLU A 19 1.789 -13.515 -2.749 1.00 0.00 H new ATOM 0 HG3 GLU A 19 2.830 -12.226 -2.179 1.00 0.00 H new ATOM 268 N ASN A 20 2.771 -9.980 -0.960 1.00 0.00 N ATOM 269 CA ASN A 20 4.066 -9.368 -1.161 1.00 0.00 C ATOM 270 C ASN A 20 4.037 -7.958 -0.591 1.00 0.00 C ATOM 271 O ASN A 20 4.140 -6.967 -1.318 1.00 0.00 O ATOM 272 CB ASN A 20 4.457 -9.435 -2.638 1.00 0.00 C ATOM 273 CG ASN A 20 3.321 -9.121 -3.595 1.00 0.00 C ATOM 274 OD1 ASN A 20 2.822 -10.019 -4.266 1.00 0.00 O ATOM 275 ND2 ASN A 20 2.875 -7.877 -3.661 1.00 0.00 N ATOM 0 H ASN A 20 2.105 -9.759 -1.700 1.00 0.00 H new ATOM 0 HA ASN A 20 4.845 -9.912 -0.626 1.00 0.00 H new ATOM 0 HB2 ASN A 20 5.274 -8.736 -2.819 1.00 0.00 H new ATOM 0 HB3 ASN A 20 4.837 -10.433 -2.857 1.00 0.00 H new ATOM 0 HD21 ASN A 20 2.098 -7.646 -4.281 1.00 0.00 H new ATOM 0 HD22 ASN A 20 3.308 -7.149 -3.092 1.00 0.00 H new ATOM 282 N THR A 21 3.924 -7.897 0.734 1.00 0.00 N ATOM 283 CA THR A 21 3.976 -6.693 1.539 1.00 0.00 C ATOM 284 C THR A 21 4.962 -5.645 0.996 1.00 0.00 C ATOM 285 O THR A 21 4.488 -4.594 0.602 1.00 0.00 O ATOM 286 CB THR A 21 4.154 -7.082 3.007 1.00 0.00 C ATOM 287 OG1 THR A 21 3.206 -8.094 3.321 1.00 0.00 O ATOM 288 CG2 THR A 21 4.014 -5.918 3.992 1.00 0.00 C ATOM 0 H THR A 21 3.786 -8.735 1.299 1.00 0.00 H new ATOM 0 HA THR A 21 3.027 -6.162 1.471 1.00 0.00 H new ATOM 0 HB THR A 21 5.179 -7.437 3.119 1.00 0.00 H new ATOM 0 HG1 THR A 21 2.495 -8.097 2.647 1.00 0.00 H new ATOM 0 HG21 THR A 21 4.155 -6.283 5.009 1.00 0.00 H new ATOM 0 HG22 THR A 21 4.767 -5.162 3.771 1.00 0.00 H new ATOM 0 HG23 THR A 21 3.021 -5.479 3.898 1.00 0.00 H new ATOM 296 N PRO A 22 6.281 -5.868 0.879 1.00 0.00 N ATOM 297 CA PRO A 22 7.198 -4.836 0.391 1.00 0.00 C ATOM 298 C PRO A 22 6.831 -4.264 -0.985 1.00 0.00 C ATOM 299 O PRO A 22 6.931 -3.058 -1.200 1.00 0.00 O ATOM 300 CB PRO A 22 8.586 -5.493 0.377 1.00 0.00 C ATOM 301 CG PRO A 22 8.297 -6.995 0.402 1.00 0.00 C ATOM 302 CD PRO A 22 7.013 -7.075 1.220 1.00 0.00 C ATOM 0 HA PRO A 22 7.154 -3.966 1.046 1.00 0.00 H new ATOM 0 HB2 PRO A 22 9.150 -5.212 -0.513 1.00 0.00 H new ATOM 0 HB3 PRO A 22 9.179 -5.188 1.240 1.00 0.00 H new ATOM 0 HG2 PRO A 22 8.164 -7.399 -0.602 1.00 0.00 H new ATOM 0 HG3 PRO A 22 9.108 -7.556 0.866 1.00 0.00 H new ATOM 0 HD2 PRO A 22 6.440 -7.969 0.971 1.00 0.00 H new ATOM 0 HD3 PRO A 22 7.226 -7.120 2.288 1.00 0.00 H new ATOM 310 N ILE A 23 6.413 -5.087 -1.943 1.00 0.00 N ATOM 311 CA ILE A 23 6.005 -4.577 -3.243 1.00 0.00 C ATOM 312 C ILE A 23 4.742 -3.732 -3.077 1.00 0.00 C ATOM 313 O ILE A 23 4.590 -2.703 -3.736 1.00 0.00 O ATOM 314 CB ILE A 23 5.824 -5.730 -4.229 1.00 0.00 C ATOM 315 CG1 ILE A 23 7.185 -6.306 -4.640 1.00 0.00 C ATOM 316 CG2 ILE A 23 5.070 -5.306 -5.498 1.00 0.00 C ATOM 317 CD1 ILE A 23 7.935 -7.009 -3.508 1.00 0.00 C ATOM 0 H ILE A 23 6.349 -6.100 -1.843 1.00 0.00 H new ATOM 0 HA ILE A 23 6.780 -3.933 -3.659 1.00 0.00 H new ATOM 0 HB ILE A 23 5.231 -6.485 -3.712 1.00 0.00 H new ATOM 0 HG12 ILE A 23 7.036 -7.013 -5.456 1.00 0.00 H new ATOM 0 HG13 ILE A 23 7.807 -5.499 -5.027 1.00 0.00 H new ATOM 0 HG21 ILE A 23 4.969 -6.163 -6.164 1.00 0.00 H new ATOM 0 HG22 ILE A 23 4.080 -4.938 -5.227 1.00 0.00 H new ATOM 0 HG23 ILE A 23 5.625 -4.516 -6.004 1.00 0.00 H new ATOM 0 HD11 ILE A 23 8.887 -7.387 -3.882 1.00 0.00 H new ATOM 0 HD12 ILE A 23 8.118 -6.302 -2.699 1.00 0.00 H new ATOM 0 HD13 ILE A 23 7.336 -7.840 -3.135 1.00 0.00 H new ATOM 329 N CYS A 24 3.843 -4.159 -2.192 1.00 0.00 N ATOM 330 CA CYS A 24 2.661 -3.383 -1.846 1.00 0.00 C ATOM 331 C CYS A 24 3.053 -2.073 -1.166 1.00 0.00 C ATOM 332 O CYS A 24 2.468 -1.037 -1.451 1.00 0.00 O ATOM 333 CB CYS A 24 1.715 -4.211 -0.980 1.00 0.00 C ATOM 334 SG CYS A 24 0.256 -3.326 -0.384 1.00 0.00 S ATOM 0 H CYS A 24 3.916 -5.049 -1.699 1.00 0.00 H new ATOM 0 HA CYS A 24 2.130 -3.126 -2.762 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.387 -5.078 -1.553 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.269 -4.588 -0.121 1.00 0.00 H new ATOM 339 N GLU A 25 4.062 -2.095 -0.297 1.00 0.00 N ATOM 340 CA GLU A 25 4.555 -0.940 0.427 1.00 0.00 C ATOM 341 C GLU A 25 5.104 0.074 -0.581 1.00 0.00 C ATOM 342 O GLU A 25 4.804 1.268 -0.548 1.00 0.00 O ATOM 343 CB GLU A 25 5.645 -1.422 1.407 1.00 0.00 C ATOM 344 CG GLU A 25 5.101 -2.054 2.696 1.00 0.00 C ATOM 345 CD GLU A 25 6.240 -2.384 3.643 1.00 0.00 C ATOM 346 OE1 GLU A 25 6.668 -1.477 4.389 1.00 0.00 O ATOM 347 OE2 GLU A 25 6.748 -3.523 3.587 1.00 0.00 O ATOM 0 H GLU A 25 4.572 -2.950 -0.075 1.00 0.00 H new ATOM 0 HA GLU A 25 3.764 -0.452 0.997 1.00 0.00 H new ATOM 0 HB2 GLU A 25 6.278 -2.149 0.899 1.00 0.00 H new ATOM 0 HB3 GLU A 25 6.280 -0.576 1.671 1.00 0.00 H new ATOM 0 HG2 GLU A 25 4.405 -1.369 3.179 1.00 0.00 H new ATOM 0 HG3 GLU A 25 4.543 -2.960 2.458 1.00 0.00 H new ATOM 354 N LEU A 26 5.931 -0.420 -1.498 1.00 0.00 N ATOM 355 CA LEU A 26 6.416 0.339 -2.631 1.00 0.00 C ATOM 356 C LEU A 26 5.245 0.917 -3.422 1.00 0.00 C ATOM 357 O LEU A 26 5.235 2.101 -3.746 1.00 0.00 O ATOM 358 CB LEU A 26 7.299 -0.565 -3.480 1.00 0.00 C ATOM 359 CG LEU A 26 7.958 0.202 -4.631 1.00 0.00 C ATOM 360 CD1 LEU A 26 8.652 1.510 -4.233 1.00 0.00 C ATOM 361 CD2 LEU A 26 9.016 -0.732 -5.187 1.00 0.00 C ATOM 0 H LEU A 26 6.285 -1.376 -1.468 1.00 0.00 H new ATOM 0 HA LEU A 26 7.014 1.186 -2.295 1.00 0.00 H new ATOM 0 HB2 LEU A 26 8.070 -1.013 -2.853 1.00 0.00 H new ATOM 0 HB3 LEU A 26 6.701 -1.383 -3.883 1.00 0.00 H new ATOM 0 HG LEU A 26 7.174 0.489 -5.332 1.00 0.00 H new ATOM 0 HD11 LEU A 26 9.086 1.976 -5.118 1.00 0.00 H new ATOM 0 HD12 LEU A 26 7.924 2.187 -3.787 1.00 0.00 H new ATOM 0 HD13 LEU A 26 9.441 1.298 -3.511 1.00 0.00 H new ATOM 0 HD21 LEU A 26 9.530 -0.247 -6.017 1.00 0.00 H new ATOM 0 HD22 LEU A 26 9.736 -0.972 -4.405 1.00 0.00 H new ATOM 0 HD23 LEU A 26 8.543 -1.649 -5.539 1.00 0.00 H new ATOM 373 N ALA A 27 4.250 0.088 -3.728 1.00 0.00 N ATOM 374 CA ALA A 27 3.097 0.502 -4.504 1.00 0.00 C ATOM 375 C ALA A 27 2.324 1.600 -3.774 1.00 0.00 C ATOM 376 O ALA A 27 1.897 2.561 -4.414 1.00 0.00 O ATOM 377 CB ALA A 27 2.224 -0.706 -4.845 1.00 0.00 C ATOM 0 H ALA A 27 4.226 -0.891 -3.442 1.00 0.00 H new ATOM 0 HA ALA A 27 3.434 0.929 -5.449 1.00 0.00 H new ATOM 0 HB1 ALA A 27 1.363 -0.379 -5.428 1.00 0.00 H new ATOM 0 HB2 ALA A 27 2.805 -1.422 -5.426 1.00 0.00 H new ATOM 0 HB3 ALA A 27 1.881 -1.179 -3.925 1.00 0.00 H new ATOM 383 N VAL A 28 2.168 1.498 -2.452 1.00 0.00 N ATOM 384 CA VAL A 28 1.618 2.562 -1.629 1.00 0.00 C ATOM 385 C VAL A 28 2.397 3.842 -1.918 1.00 0.00 C ATOM 386 O VAL A 28 1.786 4.802 -2.381 1.00 0.00 O ATOM 387 CB VAL A 28 1.581 2.185 -0.136 1.00 0.00 C ATOM 388 CG1 VAL A 28 1.566 3.422 0.766 1.00 0.00 C ATOM 389 CG2 VAL A 28 0.360 1.343 0.228 1.00 0.00 C ATOM 0 H VAL A 28 2.424 0.664 -1.924 1.00 0.00 H new ATOM 0 HA VAL A 28 0.572 2.729 -1.887 1.00 0.00 H new ATOM 0 HB VAL A 28 2.489 1.605 0.028 1.00 0.00 H new ATOM 0 HG11 VAL A 28 1.540 3.111 1.810 1.00 0.00 H new ATOM 0 HG12 VAL A 28 2.463 4.014 0.586 1.00 0.00 H new ATOM 0 HG13 VAL A 28 0.684 4.023 0.545 1.00 0.00 H new ATOM 0 HG21 VAL A 28 0.385 1.106 1.292 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -0.548 1.902 0.002 1.00 0.00 H new ATOM 0 HG23 VAL A 28 0.370 0.419 -0.350 1.00 0.00 H new ATOM 399 N LYS A 29 3.718 3.872 -1.693 1.00 0.00 N ATOM 400 CA LYS A 29 4.490 5.076 -1.966 1.00 0.00 C ATOM 401 C LYS A 29 4.343 5.556 -3.413 1.00 0.00 C ATOM 402 O LYS A 29 4.370 6.756 -3.691 1.00 0.00 O ATOM 403 CB LYS A 29 5.965 4.832 -1.604 1.00 0.00 C ATOM 404 CG LYS A 29 6.521 5.995 -0.770 1.00 0.00 C ATOM 405 CD LYS A 29 7.440 6.893 -1.606 1.00 0.00 C ATOM 406 CE LYS A 29 8.823 6.291 -1.826 1.00 0.00 C ATOM 407 NZ LYS A 29 9.448 5.903 -0.547 1.00 0.00 N ATOM 0 H LYS A 29 4.260 3.088 -1.329 1.00 0.00 H new ATOM 0 HA LYS A 29 4.093 5.878 -1.343 1.00 0.00 H new ATOM 0 HB2 LYS A 29 6.058 3.901 -1.045 1.00 0.00 H new ATOM 0 HB3 LYS A 29 6.553 4.717 -2.514 1.00 0.00 H new ATOM 0 HG2 LYS A 29 5.696 6.586 -0.372 1.00 0.00 H new ATOM 0 HG3 LYS A 29 7.073 5.601 0.084 1.00 0.00 H new ATOM 0 HD2 LYS A 29 6.974 7.080 -2.573 1.00 0.00 H new ATOM 0 HD3 LYS A 29 7.545 7.858 -1.110 1.00 0.00 H new ATOM 0 HE2 LYS A 29 8.743 5.418 -2.474 1.00 0.00 H new ATOM 0 HE3 LYS A 29 9.458 7.012 -2.340 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 10.482 5.887 -0.657 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 9.189 6.591 0.189 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 9.114 4.958 -0.270 1.00 0.00 H new ATOM 421 N GLY A 30 4.221 4.617 -4.344 1.00 0.00 N ATOM 422 CA GLY A 30 3.976 4.918 -5.737 1.00 0.00 C ATOM 423 C GLY A 30 2.660 5.672 -5.903 1.00 0.00 C ATOM 424 O GLY A 30 2.584 6.655 -6.645 1.00 0.00 O ATOM 0 H GLY A 30 4.291 3.619 -4.145 1.00 0.00 H new ATOM 0 HA2 GLY A 30 4.796 5.516 -6.135 1.00 0.00 H new ATOM 0 HA3 GLY A 30 3.947 3.994 -6.314 1.00 0.00 H new ATOM 428 N SER A 31 1.619 5.224 -5.208 1.00 0.00 N ATOM 429 CA SER A 31 0.262 5.676 -5.433 1.00 0.00 C ATOM 430 C SER A 31 0.024 6.970 -4.672 1.00 0.00 C ATOM 431 O SER A 31 -0.267 8.002 -5.276 1.00 0.00 O ATOM 432 CB SER A 31 -0.718 4.573 -5.010 1.00 0.00 C ATOM 433 OG SER A 31 -1.884 4.613 -5.801 1.00 0.00 O ATOM 0 H SER A 31 1.701 4.529 -4.466 1.00 0.00 H new ATOM 0 HA SER A 31 0.100 5.880 -6.492 1.00 0.00 H new ATOM 0 HB2 SER A 31 -0.240 3.598 -5.107 1.00 0.00 H new ATOM 0 HB3 SER A 31 -0.981 4.696 -3.959 1.00 0.00 H new ATOM 0 HG SER A 31 -2.646 4.287 -5.278 1.00 0.00 H new ATOM 439 N CYS A 32 0.152 6.907 -3.353 1.00 0.00 N ATOM 440 CA CYS A 32 0.009 8.053 -2.481 1.00 0.00 C ATOM 441 C CYS A 32 1.420 8.505 -2.157 1.00 0.00 C ATOM 442 O CYS A 32 2.243 7.659 -1.800 1.00 0.00 O ATOM 443 CB CYS A 32 -0.656 7.661 -1.165 1.00 0.00 C ATOM 444 SG CYS A 32 -2.315 6.949 -1.246 1.00 0.00 S ATOM 0 H CYS A 32 0.362 6.041 -2.856 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.597 8.819 -2.964 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.007 6.945 -0.661 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.702 8.549 -0.534 1.00 0.00 H new