USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 200 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 9 THR OG1 : rot 180:sc= 0.0108 USER MOD Set 1.2: A 12 ASN : amide:sc= -0.0429 K(o=-0.032,f=-1.3!) USER MOD Single : A 16 THR OG1 : rot 44:sc= 0.0265 USER MOD Single : A 20 HIS : no HE2:sc= -0.975 K(o=0.45,f=-9.9!) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ -165:sc= -0.0358 (180deg=-0.277) USER MOD Single : A 32 SER OG : rot -55:sc= 0.271 USER MOD Single : A 33 ASN : amide:sc= 0.508 K(o=0.51,f=0) USER MOD Single : A 34 SER OG : rot -7:sc= 1.2 USER MOD ----------------------------------------------------------------- ATOM 85 N CYS A 7 -10.562 1.933 -1.028 1.00 0.00 N ATOM 86 CA CYS A 7 -9.290 1.605 -0.411 1.00 0.00 C ATOM 87 C CYS A 7 -8.573 0.533 -1.223 1.00 0.00 C ATOM 88 O CYS A 7 -9.180 -0.460 -1.626 1.00 0.00 O ATOM 89 CB CYS A 7 -9.516 1.131 1.023 1.00 0.00 C ATOM 90 SG CYS A 7 -10.727 -0.226 1.166 1.00 0.00 S ATOM 0 HA CYS A 7 -8.663 2.496 -0.390 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -8.565 0.803 1.442 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -9.855 1.974 1.625 1.00 0.00 H new ATOM 95 N VAL A 8 -7.288 0.739 -1.463 1.00 0.00 N ATOM 96 CA VAL A 8 -6.515 -0.177 -2.282 1.00 0.00 C ATOM 97 C VAL A 8 -6.094 -1.396 -1.465 1.00 0.00 C ATOM 98 O VAL A 8 -5.647 -1.279 -0.320 1.00 0.00 O ATOM 99 CB VAL A 8 -5.278 0.517 -2.906 1.00 0.00 C ATOM 100 CG1 VAL A 8 -4.329 1.019 -1.837 1.00 0.00 C ATOM 101 CG2 VAL A 8 -4.553 -0.417 -3.860 1.00 0.00 C ATOM 0 H VAL A 8 -6.759 1.533 -1.102 1.00 0.00 H new ATOM 0 HA VAL A 8 -7.153 -0.507 -3.102 1.00 0.00 H new ATOM 0 HB VAL A 8 -5.637 1.377 -3.471 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -3.472 1.500 -2.308 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -4.845 1.738 -1.201 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -3.986 0.180 -1.232 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -3.689 0.095 -4.284 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -4.221 -1.303 -3.319 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -5.229 -0.714 -4.662 1.00 0.00 H new ATOM 111 N THR A 9 -6.277 -2.561 -2.053 1.00 0.00 N ATOM 112 CA THR A 9 -6.008 -3.816 -1.379 1.00 0.00 C ATOM 113 C THR A 9 -4.541 -4.218 -1.494 1.00 0.00 C ATOM 114 O THR A 9 -3.782 -3.634 -2.273 1.00 0.00 O ATOM 115 CB THR A 9 -6.908 -4.926 -1.945 1.00 0.00 C ATOM 116 OG1 THR A 9 -6.809 -4.960 -3.376 1.00 0.00 O ATOM 117 CG2 THR A 9 -8.353 -4.687 -1.549 1.00 0.00 C ATOM 0 H THR A 9 -6.616 -2.665 -3.010 1.00 0.00 H new ATOM 0 HA THR A 9 -6.230 -3.676 -0.321 1.00 0.00 H new ATOM 0 HB THR A 9 -6.576 -5.880 -1.535 1.00 0.00 H new ATOM 0 HG1 THR A 9 -7.385 -5.671 -3.727 1.00 0.00 H new ATOM 0 HG21 THR A 9 -8.978 -5.481 -1.957 1.00 0.00 H new ATOM 0 HG22 THR A 9 -8.436 -4.682 -0.462 1.00 0.00 H new ATOM 0 HG23 THR A 9 -8.684 -3.726 -1.943 1.00 0.00 H new ATOM 125 N ARG A 10 -4.152 -5.215 -0.706 1.00 0.00 N ATOM 126 CA ARG A 10 -2.772 -5.669 -0.646 1.00 0.00 C ATOM 127 C ARG A 10 -2.289 -6.172 -2.000 1.00 0.00 C ATOM 128 O ARG A 10 -2.943 -6.991 -2.641 1.00 0.00 O ATOM 129 CB ARG A 10 -2.634 -6.774 0.406 1.00 0.00 C ATOM 130 CG ARG A 10 -1.253 -7.413 0.448 1.00 0.00 C ATOM 131 CD ARG A 10 -1.121 -8.407 1.597 1.00 0.00 C ATOM 132 NE ARG A 10 -1.143 -7.743 2.902 1.00 0.00 N ATOM 133 CZ ARG A 10 -1.828 -8.181 3.955 1.00 0.00 C ATOM 134 NH1 ARG A 10 -2.550 -9.292 3.875 1.00 0.00 N ATOM 135 NH2 ARG A 10 -1.775 -7.508 5.095 1.00 0.00 N ATOM 0 H ARG A 10 -4.785 -5.729 -0.093 1.00 0.00 H new ATOM 0 HA ARG A 10 -2.149 -4.819 -0.366 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -2.862 -6.359 1.388 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.376 -7.547 0.207 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -1.060 -7.922 -0.496 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -0.496 -6.635 0.552 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -1.934 -9.131 1.545 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -0.190 -8.964 1.489 1.00 0.00 H new ATOM 0 HE ARG A 10 -0.597 -6.888 3.011 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -2.583 -9.817 3.001 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -3.072 -9.621 4.687 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -1.212 -6.660 5.161 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -2.298 -7.838 5.907 1.00 0.00 H new ATOM 149 N GLY A 11 -1.146 -5.659 -2.433 1.00 0.00 N ATOM 150 CA GLY A 11 -0.546 -6.126 -3.667 1.00 0.00 C ATOM 151 C GLY A 11 -0.771 -5.184 -4.832 1.00 0.00 C ATOM 152 O GLY A 11 -0.060 -5.252 -5.834 1.00 0.00 O ATOM 0 H GLY A 11 -0.623 -4.927 -1.952 1.00 0.00 H new ATOM 0 HA2 GLY A 11 0.525 -6.258 -3.516 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -0.956 -7.105 -3.915 1.00 0.00 H new ATOM 156 N ASN A 12 -1.760 -4.309 -4.717 1.00 0.00 N ATOM 157 CA ASN A 12 -2.036 -3.350 -5.776 1.00 0.00 C ATOM 158 C ASN A 12 -1.169 -2.108 -5.621 1.00 0.00 C ATOM 159 O ASN A 12 -0.622 -1.846 -4.544 1.00 0.00 O ATOM 160 CB ASN A 12 -3.515 -2.972 -5.803 1.00 0.00 C ATOM 161 CG ASN A 12 -4.394 -4.089 -6.334 1.00 0.00 C ATOM 162 OD1 ASN A 12 -3.943 -4.947 -7.096 1.00 0.00 O ATOM 163 ND2 ASN A 12 -5.663 -4.078 -5.957 1.00 0.00 N ATOM 0 H ASN A 12 -2.379 -4.243 -3.909 1.00 0.00 H new ATOM 0 HA ASN A 12 -1.791 -3.823 -6.727 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -3.837 -2.709 -4.795 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -3.648 -2.085 -6.422 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -6.303 -4.795 -6.298 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -6.001 -3.352 -5.325 1.00 0.00 H new ATOM 170 N PHE A 13 -1.048 -1.357 -6.708 1.00 0.00 N ATOM 171 CA PHE A 13 -0.168 -0.197 -6.762 1.00 0.00 C ATOM 172 C PHE A 13 -0.608 0.896 -5.792 1.00 0.00 C ATOM 173 O PHE A 13 -1.798 1.179 -5.643 1.00 0.00 O ATOM 174 CB PHE A 13 -0.119 0.358 -8.190 1.00 0.00 C ATOM 175 CG PHE A 13 0.800 1.539 -8.351 1.00 0.00 C ATOM 176 CD1 PHE A 13 2.163 1.355 -8.502 1.00 0.00 C ATOM 177 CD2 PHE A 13 0.296 2.830 -8.353 1.00 0.00 C ATOM 178 CE1 PHE A 13 3.009 2.437 -8.649 1.00 0.00 C ATOM 179 CE2 PHE A 13 1.138 3.916 -8.500 1.00 0.00 C ATOM 180 CZ PHE A 13 2.495 3.720 -8.649 1.00 0.00 C ATOM 0 H PHE A 13 -1.556 -1.534 -7.575 1.00 0.00 H new ATOM 0 HA PHE A 13 0.828 -0.524 -6.462 1.00 0.00 H new ATOM 0 HB2 PHE A 13 0.201 -0.434 -8.867 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -1.125 0.649 -8.492 1.00 0.00 H new ATOM 0 HD1 PHE A 13 2.570 0.355 -8.505 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -0.766 2.989 -8.238 1.00 0.00 H new ATOM 0 HE1 PHE A 13 4.071 2.281 -8.764 1.00 0.00 H new ATOM 0 HE2 PHE A 13 0.734 4.917 -8.498 1.00 0.00 H new ATOM 0 HZ PHE A 13 3.155 4.567 -8.765 1.00 0.00 H new ATOM 190 N CYS A 14 0.372 1.502 -5.146 1.00 0.00 N ATOM 191 CA CYS A 14 0.140 2.601 -4.232 1.00 0.00 C ATOM 192 C CYS A 14 0.958 3.820 -4.653 1.00 0.00 C ATOM 193 O CYS A 14 2.176 3.735 -4.817 1.00 0.00 O ATOM 194 CB CYS A 14 0.502 2.175 -2.804 1.00 0.00 C ATOM 195 SG CYS A 14 0.515 3.530 -1.585 1.00 0.00 S ATOM 0 H CYS A 14 1.354 1.243 -5.242 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.916 2.871 -4.260 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.207 1.416 -2.475 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.486 1.707 -2.817 1.00 0.00 H new ATOM 200 N ALA A 15 0.277 4.940 -4.864 1.00 0.00 N ATOM 201 CA ALA A 15 0.945 6.193 -5.194 1.00 0.00 C ATOM 202 C ALA A 15 1.692 6.706 -3.970 1.00 0.00 C ATOM 203 O ALA A 15 1.259 6.452 -2.845 1.00 0.00 O ATOM 204 CB ALA A 15 -0.073 7.221 -5.673 1.00 0.00 C ATOM 0 H ALA A 15 -0.740 5.006 -4.812 1.00 0.00 H new ATOM 0 HA ALA A 15 1.660 6.022 -5.999 1.00 0.00 H new ATOM 0 HB1 ALA A 15 0.438 8.153 -5.916 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -0.582 6.843 -6.560 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -0.804 7.403 -4.885 1.00 0.00 H new ATOM 210 N THR A 16 2.793 7.433 -4.197 1.00 0.00 N ATOM 211 CA THR A 16 3.685 7.878 -3.127 1.00 0.00 C ATOM 212 C THR A 16 2.911 8.348 -1.898 1.00 0.00 C ATOM 213 O THR A 16 2.164 9.323 -1.951 1.00 0.00 O ATOM 214 CB THR A 16 4.621 8.995 -3.610 1.00 0.00 C ATOM 215 OG1 THR A 16 3.886 9.966 -4.369 1.00 0.00 O ATOM 216 CG2 THR A 16 5.750 8.428 -4.457 1.00 0.00 C ATOM 0 H THR A 16 3.088 7.727 -5.128 1.00 0.00 H new ATOM 0 HA THR A 16 4.285 7.014 -2.842 1.00 0.00 H new ATOM 0 HB THR A 16 5.053 9.477 -2.733 1.00 0.00 H new ATOM 0 HG1 THR A 16 3.046 10.173 -3.909 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.400 9.239 -4.787 1.00 0.00 H new ATOM 0 HG22 THR A 16 6.328 7.718 -3.865 1.00 0.00 H new ATOM 0 HG23 THR A 16 5.333 7.920 -5.327 1.00 0.00 H new ATOM 224 N PRO A 17 3.097 7.643 -0.777 1.00 0.00 N ATOM 225 CA PRO A 17 2.210 7.735 0.384 1.00 0.00 C ATOM 226 C PRO A 17 2.230 9.087 1.089 1.00 0.00 C ATOM 227 O PRO A 17 1.177 9.605 1.442 1.00 0.00 O ATOM 228 CB PRO A 17 2.732 6.639 1.323 1.00 0.00 C ATOM 229 CG PRO A 17 4.153 6.439 0.929 1.00 0.00 C ATOM 230 CD PRO A 17 4.208 6.704 -0.555 1.00 0.00 C ATOM 0 HA PRO A 17 1.170 7.616 0.079 1.00 0.00 H new ATOM 0 HB2 PRO A 17 2.651 6.942 2.367 1.00 0.00 H new ATOM 0 HB3 PRO A 17 2.159 5.719 1.213 1.00 0.00 H new ATOM 0 HG2 PRO A 17 4.809 7.119 1.472 1.00 0.00 H new ATOM 0 HG3 PRO A 17 4.484 5.426 1.158 1.00 0.00 H new ATOM 0 HD2 PRO A 17 5.164 7.136 -0.850 1.00 0.00 H new ATOM 0 HD3 PRO A 17 4.081 5.788 -1.131 1.00 0.00 H new ATOM 238 N GLU A 18 3.409 9.671 1.253 1.00 0.00 N ATOM 239 CA GLU A 18 3.590 10.800 2.170 1.00 0.00 C ATOM 240 C GLU A 18 2.696 12.001 1.830 1.00 0.00 C ATOM 241 O GLU A 18 2.326 12.773 2.717 1.00 0.00 O ATOM 242 CB GLU A 18 5.057 11.229 2.193 1.00 0.00 C ATOM 243 CG GLU A 18 5.430 12.063 3.407 1.00 0.00 C ATOM 244 CD GLU A 18 5.210 11.317 4.706 1.00 0.00 C ATOM 245 OE1 GLU A 18 6.050 10.465 5.056 1.00 0.00 O ATOM 246 OE2 GLU A 18 4.196 11.576 5.386 1.00 0.00 O ATOM 0 H GLU A 18 4.258 9.385 0.765 1.00 0.00 H new ATOM 0 HA GLU A 18 3.288 10.452 3.158 1.00 0.00 H new ATOM 0 HB2 GLU A 18 5.687 10.340 2.167 1.00 0.00 H new ATOM 0 HB3 GLU A 18 5.274 11.800 1.290 1.00 0.00 H new ATOM 0 HG2 GLU A 18 6.476 12.360 3.334 1.00 0.00 H new ATOM 0 HG3 GLU A 18 4.839 12.979 3.412 1.00 0.00 H new ATOM 253 N VAL A 19 2.334 12.156 0.564 1.00 0.00 N ATOM 254 CA VAL A 19 1.553 13.314 0.141 1.00 0.00 C ATOM 255 C VAL A 19 0.052 13.156 0.456 1.00 0.00 C ATOM 256 O VAL A 19 -0.662 14.148 0.581 1.00 0.00 O ATOM 257 CB VAL A 19 1.756 13.608 -1.368 1.00 0.00 C ATOM 258 CG1 VAL A 19 1.184 12.490 -2.222 1.00 0.00 C ATOM 259 CG2 VAL A 19 1.142 14.948 -1.752 1.00 0.00 C ATOM 0 H VAL A 19 2.565 11.502 -0.184 1.00 0.00 H new ATOM 0 HA VAL A 19 1.922 14.163 0.717 1.00 0.00 H new ATOM 0 HB VAL A 19 2.828 13.662 -1.555 1.00 0.00 H new ATOM 0 HG11 VAL A 19 1.340 12.721 -3.276 1.00 0.00 H new ATOM 0 HG12 VAL A 19 1.685 11.553 -1.978 1.00 0.00 H new ATOM 0 HG13 VAL A 19 0.116 12.392 -2.026 1.00 0.00 H new ATOM 0 HG21 VAL A 19 1.299 15.129 -2.815 1.00 0.00 H new ATOM 0 HG22 VAL A 19 0.073 14.932 -1.541 1.00 0.00 H new ATOM 0 HG23 VAL A 19 1.614 15.743 -1.175 1.00 0.00 H new ATOM 269 N HIS A 20 -0.427 11.923 0.612 1.00 0.00 N ATOM 270 CA HIS A 20 -1.863 11.705 0.844 1.00 0.00 C ATOM 271 C HIS A 20 -2.122 10.893 2.115 1.00 0.00 C ATOM 272 O HIS A 20 -3.141 11.070 2.776 1.00 0.00 O ATOM 273 CB HIS A 20 -2.520 11.023 -0.374 1.00 0.00 C ATOM 274 CG HIS A 20 -1.866 9.742 -0.806 1.00 0.00 C ATOM 275 ND1 HIS A 20 -2.398 8.493 -0.560 1.00 0.00 N ATOM 276 CD2 HIS A 20 -0.717 9.525 -1.484 1.00 0.00 C ATOM 277 CE1 HIS A 20 -1.598 7.569 -1.064 1.00 0.00 C ATOM 278 NE2 HIS A 20 -0.575 8.169 -1.628 1.00 0.00 N ATOM 0 H HIS A 20 0.139 11.075 0.584 1.00 0.00 H new ATOM 0 HA HIS A 20 -2.317 12.686 0.983 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -3.565 10.820 -0.139 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -2.511 11.720 -1.212 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -3.272 8.311 -0.066 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -0.036 10.281 -1.846 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -1.759 6.502 -1.019 1.00 0.00 H new ATOM 287 N GLY A 21 -1.174 10.032 2.450 1.00 0.00 N ATOM 288 CA GLY A 21 -1.225 9.205 3.654 1.00 0.00 C ATOM 289 C GLY A 21 -2.347 8.171 3.693 1.00 0.00 C ATOM 290 O GLY A 21 -2.155 7.077 4.221 1.00 0.00 O ATOM 0 H GLY A 21 -0.335 9.883 1.889 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -0.272 8.686 3.758 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -1.327 9.860 4.519 1.00 0.00 H new ATOM 294 N ASP A 22 -3.500 8.492 3.135 1.00 0.00 N ATOM 295 CA ASP A 22 -4.615 7.549 3.082 1.00 0.00 C ATOM 296 C ASP A 22 -4.698 6.897 1.715 1.00 0.00 C ATOM 297 O ASP A 22 -4.560 7.589 0.709 1.00 0.00 O ATOM 298 CB ASP A 22 -5.942 8.242 3.398 1.00 0.00 C ATOM 299 CG ASP A 22 -7.089 7.256 3.490 1.00 0.00 C ATOM 300 OD1 ASP A 22 -7.245 6.624 4.557 1.00 0.00 O ATOM 301 OD2 ASP A 22 -7.822 7.087 2.492 1.00 0.00 O ATOM 0 H ASP A 22 -3.694 9.399 2.710 1.00 0.00 H new ATOM 0 HA ASP A 22 -4.433 6.783 3.836 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -5.853 8.784 4.340 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -6.159 8.980 2.625 1.00 0.00 H new ATOM 306 N TRP A 23 -4.912 5.579 1.688 1.00 0.00 N ATOM 307 CA TRP A 23 -5.126 4.837 0.441 1.00 0.00 C ATOM 308 C TRP A 23 -5.243 3.340 0.706 1.00 0.00 C ATOM 309 O TRP A 23 -6.186 2.692 0.247 1.00 0.00 O ATOM 310 CB TRP A 23 -3.996 5.089 -0.562 1.00 0.00 C ATOM 311 CG TRP A 23 -4.482 5.666 -1.858 1.00 0.00 C ATOM 312 CD1 TRP A 23 -5.370 6.690 -2.016 1.00 0.00 C ATOM 313 CD2 TRP A 23 -4.102 5.262 -3.176 1.00 0.00 C ATOM 314 NE1 TRP A 23 -5.565 6.945 -3.349 1.00 0.00 N ATOM 315 CE2 TRP A 23 -4.799 6.081 -4.084 1.00 0.00 C ATOM 316 CE3 TRP A 23 -3.241 4.286 -3.678 1.00 0.00 C ATOM 317 CZ2 TRP A 23 -4.660 5.954 -5.462 1.00 0.00 C ATOM 318 CZ3 TRP A 23 -3.103 4.160 -5.048 1.00 0.00 C ATOM 319 CH2 TRP A 23 -3.809 4.991 -5.926 1.00 0.00 C ATOM 0 H TRP A 23 -4.942 4.998 2.526 1.00 0.00 H new ATOM 0 HA TRP A 23 -6.061 5.198 0.013 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -3.268 5.768 -0.118 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -3.477 4.151 -0.760 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -5.850 7.222 -1.208 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -6.181 7.662 -3.731 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -2.692 3.640 -3.009 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -5.205 6.593 -6.141 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -2.439 3.408 -5.448 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -3.678 4.868 -6.991 1.00 0.00 H new ATOM 330 N CYS A 24 -4.288 2.797 1.450 1.00 0.00 N ATOM 331 CA CYS A 24 -4.242 1.362 1.699 1.00 0.00 C ATOM 332 C CYS A 24 -5.408 0.925 2.579 1.00 0.00 C ATOM 333 O CYS A 24 -5.708 1.554 3.597 1.00 0.00 O ATOM 334 CB CYS A 24 -2.919 0.972 2.358 1.00 0.00 C ATOM 335 SG CYS A 24 -1.424 1.486 1.443 1.00 0.00 S ATOM 0 H CYS A 24 -3.536 3.327 1.891 1.00 0.00 H new ATOM 0 HA CYS A 24 -4.321 0.854 0.738 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.884 1.408 3.356 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.897 -0.111 2.482 1.00 0.00 H new ATOM 340 N CYS A 25 -6.070 -0.148 2.174 1.00 0.00 N ATOM 341 CA CYS A 25 -7.231 -0.650 2.899 1.00 0.00 C ATOM 342 C CYS A 25 -6.808 -1.464 4.115 1.00 0.00 C ATOM 343 O CYS A 25 -5.662 -1.903 4.215 1.00 0.00 O ATOM 344 CB CYS A 25 -8.104 -1.512 1.986 1.00 0.00 C ATOM 345 SG CYS A 25 -9.864 -1.533 2.458 1.00 0.00 S ATOM 0 H CYS A 25 -5.824 -0.690 1.346 1.00 0.00 H new ATOM 0 HA CYS A 25 -7.806 0.212 3.237 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -8.016 -1.146 0.963 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -7.723 -2.533 1.993 1.00 0.00 H new ATOM 350 N GLY A 26 -7.744 -1.650 5.033 1.00 0.00 N ATOM 351 CA GLY A 26 -7.499 -2.452 6.213 1.00 0.00 C ATOM 352 C GLY A 26 -6.371 -1.913 7.070 1.00 0.00 C ATOM 353 O GLY A 26 -6.282 -0.709 7.314 1.00 0.00 O ATOM 0 H GLY A 26 -8.682 -1.253 4.979 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -8.410 -2.500 6.809 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -7.263 -3.472 5.910 1.00 0.00 H new ATOM 357 N SER A 27 -5.500 -2.804 7.512 1.00 0.00 N ATOM 358 CA SER A 27 -4.382 -2.435 8.367 1.00 0.00 C ATOM 359 C SER A 27 -3.087 -2.382 7.560 1.00 0.00 C ATOM 360 O SER A 27 -1.991 -2.473 8.114 1.00 0.00 O ATOM 361 CB SER A 27 -4.253 -3.437 9.515 1.00 0.00 C ATOM 362 OG SER A 27 -5.497 -3.617 10.174 1.00 0.00 O ATOM 0 H SER A 27 -5.546 -3.799 7.291 1.00 0.00 H new ATOM 0 HA SER A 27 -4.568 -1.444 8.781 1.00 0.00 H new ATOM 0 HB2 SER A 27 -3.900 -4.393 9.130 1.00 0.00 H new ATOM 0 HB3 SER A 27 -3.507 -3.085 10.228 1.00 0.00 H new ATOM 0 HG SER A 27 -5.390 -4.263 10.903 1.00 0.00 H new ATOM 368 N LEU A 28 -3.233 -2.247 6.247 1.00 0.00 N ATOM 369 CA LEU A 28 -2.100 -2.239 5.326 1.00 0.00 C ATOM 370 C LEU A 28 -1.246 -0.985 5.475 1.00 0.00 C ATOM 371 O LEU A 28 -1.680 0.022 6.041 1.00 0.00 O ATOM 372 CB LEU A 28 -2.595 -2.313 3.883 1.00 0.00 C ATOM 373 CG LEU A 28 -2.820 -3.709 3.294 1.00 0.00 C ATOM 374 CD1 LEU A 28 -3.617 -4.612 4.222 1.00 0.00 C ATOM 375 CD2 LEU A 28 -3.531 -3.583 1.963 1.00 0.00 C ATOM 0 H LEU A 28 -4.139 -2.140 5.790 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.489 -3.108 5.571 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.534 -1.763 3.819 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.876 -1.791 3.251 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.842 -4.172 3.160 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.747 -5.589 3.756 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -3.082 -4.728 5.164 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.594 -4.167 4.412 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.692 -4.575 1.541 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.492 -3.090 2.109 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.921 -2.993 1.279 1.00 0.00 H new ATOM 387 N LYS A 29 -0.034 -1.067 4.952 1.00 0.00 N ATOM 388 CA LYS A 29 0.864 0.074 4.867 1.00 0.00 C ATOM 389 C LYS A 29 1.441 0.162 3.460 1.00 0.00 C ATOM 390 O LYS A 29 1.658 -0.862 2.809 1.00 0.00 O ATOM 391 CB LYS A 29 1.990 -0.044 5.900 1.00 0.00 C ATOM 392 CG LYS A 29 1.533 0.209 7.329 1.00 0.00 C ATOM 393 CD LYS A 29 2.698 0.185 8.308 1.00 0.00 C ATOM 394 CE LYS A 29 3.299 -1.206 8.441 1.00 0.00 C ATOM 395 NZ LYS A 29 2.324 -2.177 9.002 1.00 0.00 N ATOM 0 H LYS A 29 0.357 -1.930 4.573 1.00 0.00 H new ATOM 0 HA LYS A 29 0.303 0.983 5.083 1.00 0.00 H new ATOM 0 HB2 LYS A 29 2.426 -1.041 5.838 1.00 0.00 H new ATOM 0 HB3 LYS A 29 2.779 0.665 5.648 1.00 0.00 H new ATOM 0 HG2 LYS A 29 1.032 1.175 7.384 1.00 0.00 H new ATOM 0 HG3 LYS A 29 0.802 -0.547 7.616 1.00 0.00 H new ATOM 0 HD2 LYS A 29 3.467 0.882 7.975 1.00 0.00 H new ATOM 0 HD3 LYS A 29 2.358 0.529 9.285 1.00 0.00 H new ATOM 0 HE2 LYS A 29 3.635 -1.552 7.463 1.00 0.00 H new ATOM 0 HE3 LYS A 29 4.179 -1.162 9.083 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 2.826 -3.033 9.314 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 1.834 -1.748 9.813 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 1.628 -2.431 8.272 1.00 0.00 H new ATOM 409 N CYS A 30 1.660 1.378 2.982 1.00 0.00 N ATOM 410 CA CYS A 30 2.190 1.584 1.642 1.00 0.00 C ATOM 411 C CYS A 30 3.706 1.430 1.645 1.00 0.00 C ATOM 412 O CYS A 30 4.429 2.255 2.208 1.00 0.00 O ATOM 413 CB CYS A 30 1.789 2.965 1.112 1.00 0.00 C ATOM 414 SG CYS A 30 2.283 3.286 -0.614 1.00 0.00 S ATOM 0 H CYS A 30 1.479 2.237 3.502 1.00 0.00 H new ATOM 0 HA CYS A 30 1.766 0.828 0.980 1.00 0.00 H new ATOM 0 HB2 CYS A 30 0.707 3.071 1.193 1.00 0.00 H new ATOM 0 HB3 CYS A 30 2.232 3.728 1.751 1.00 0.00 H new ATOM 419 N VAL A 31 4.176 0.355 1.030 1.00 0.00 N ATOM 420 CA VAL A 31 5.596 0.046 0.977 1.00 0.00 C ATOM 421 C VAL A 31 6.021 -0.218 -0.461 1.00 0.00 C ATOM 422 O VAL A 31 5.426 -1.052 -1.140 1.00 0.00 O ATOM 423 CB VAL A 31 5.935 -1.197 1.827 1.00 0.00 C ATOM 424 CG1 VAL A 31 7.426 -1.494 1.779 1.00 0.00 C ATOM 425 CG2 VAL A 31 5.470 -1.017 3.264 1.00 0.00 C ATOM 0 H VAL A 31 3.584 -0.326 0.555 1.00 0.00 H new ATOM 0 HA VAL A 31 6.132 0.906 1.378 1.00 0.00 H new ATOM 0 HB VAL A 31 5.403 -2.049 1.403 1.00 0.00 H new ATOM 0 HG11 VAL A 31 7.641 -2.374 2.385 1.00 0.00 H new ATOM 0 HG12 VAL A 31 7.727 -1.681 0.748 1.00 0.00 H new ATOM 0 HG13 VAL A 31 7.980 -0.640 2.169 1.00 0.00 H new ATOM 0 HG21 VAL A 31 5.721 -1.907 3.842 1.00 0.00 H new ATOM 0 HG22 VAL A 31 5.965 -0.149 3.701 1.00 0.00 H new ATOM 0 HG23 VAL A 31 4.391 -0.866 3.281 1.00 0.00 H new ATOM 435 N SER A 32 7.039 0.504 -0.917 1.00 0.00 N ATOM 436 CA SER A 32 7.568 0.346 -2.269 1.00 0.00 C ATOM 437 C SER A 32 6.452 0.464 -3.304 1.00 0.00 C ATOM 438 O SER A 32 6.389 -0.301 -4.269 1.00 0.00 O ATOM 439 CB SER A 32 8.285 -0.996 -2.392 1.00 0.00 C ATOM 440 OG SER A 32 9.004 -1.097 -3.612 1.00 0.00 O ATOM 0 H SER A 32 7.520 1.213 -0.363 1.00 0.00 H new ATOM 0 HA SER A 32 8.285 1.144 -2.461 1.00 0.00 H new ATOM 0 HB2 SER A 32 8.971 -1.120 -1.554 1.00 0.00 H new ATOM 0 HB3 SER A 32 7.557 -1.805 -2.331 1.00 0.00 H new ATOM 0 HG SER A 32 8.398 -0.931 -4.364 1.00 0.00 H new ATOM 446 N ASN A 33 5.569 1.428 -3.075 1.00 0.00 N ATOM 447 CA ASN A 33 4.454 1.702 -3.970 1.00 0.00 C ATOM 448 C ASN A 33 3.479 0.532 -4.035 1.00 0.00 C ATOM 449 O ASN A 33 2.784 0.350 -5.033 1.00 0.00 O ATOM 450 CB ASN A 33 4.957 2.050 -5.373 1.00 0.00 C ATOM 451 CG ASN A 33 5.659 3.391 -5.419 1.00 0.00 C ATOM 452 OD1 ASN A 33 6.882 3.470 -5.288 1.00 0.00 O ATOM 453 ND2 ASN A 33 4.891 4.456 -5.578 1.00 0.00 N ATOM 0 H ASN A 33 5.607 2.042 -2.262 1.00 0.00 H new ATOM 0 HA ASN A 33 3.918 2.560 -3.564 1.00 0.00 H new ATOM 0 HB2 ASN A 33 5.641 1.273 -5.714 1.00 0.00 H new ATOM 0 HB3 ASN A 33 4.115 2.060 -6.066 1.00 0.00 H new ATOM 0 HD21 ASN A 33 5.307 5.387 -5.596 1.00 0.00 H new ATOM 0 HD22 ASN A 33 3.882 4.346 -5.683 1.00 0.00 H new ATOM 460 N SER A 34 3.439 -0.269 -2.982 1.00 0.00 N ATOM 461 CA SER A 34 2.460 -1.337 -2.873 1.00 0.00 C ATOM 462 C SER A 34 1.954 -1.444 -1.440 1.00 0.00 C ATOM 463 O SER A 34 2.731 -1.358 -0.492 1.00 0.00 O ATOM 464 CB SER A 34 3.061 -2.667 -3.340 1.00 0.00 C ATOM 465 OG SER A 34 4.264 -2.971 -2.651 1.00 0.00 O ATOM 0 H SER A 34 4.076 -0.199 -2.188 1.00 0.00 H new ATOM 0 HA SER A 34 1.614 -1.103 -3.519 1.00 0.00 H new ATOM 0 HB2 SER A 34 2.339 -3.468 -3.182 1.00 0.00 H new ATOM 0 HB3 SER A 34 3.257 -2.621 -4.411 1.00 0.00 H new ATOM 0 HG SER A 34 4.520 -2.210 -2.089 1.00 0.00 H new ATOM 471 N CYS A 35 0.653 -1.605 -1.280 1.00 0.00 N ATOM 472 CA CYS A 35 0.070 -1.735 0.046 1.00 0.00 C ATOM 473 C CYS A 35 0.130 -3.181 0.512 1.00 0.00 C ATOM 474 O CYS A 35 -0.162 -4.102 -0.253 1.00 0.00 O ATOM 475 CB CYS A 35 -1.373 -1.238 0.045 1.00 0.00 C ATOM 476 SG CYS A 35 -1.544 0.534 -0.349 1.00 0.00 S ATOM 0 H CYS A 35 -0.018 -1.649 -2.047 1.00 0.00 H new ATOM 0 HA CYS A 35 0.647 -1.122 0.738 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.946 -1.818 -0.678 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -1.812 -1.426 1.025 1.00 0.00 H new ATOM 481 N ARG A 36 0.525 -3.372 1.762 1.00 0.00 N ATOM 482 CA ARG A 36 0.657 -4.698 2.338 1.00 0.00 C ATOM 483 C ARG A 36 0.575 -4.611 3.855 1.00 0.00 C ATOM 484 O ARG A 36 0.061 -5.558 4.483 1.00 0.00 O ATOM 485 CB ARG A 36 1.979 -5.350 1.899 1.00 0.00 C ATOM 486 CG ARG A 36 3.225 -4.606 2.364 1.00 0.00 C ATOM 487 CD ARG A 36 4.493 -5.174 1.733 1.00 0.00 C ATOM 488 NE ARG A 36 4.639 -6.616 1.953 1.00 0.00 N ATOM 489 CZ ARG A 36 5.628 -7.349 1.443 1.00 0.00 C ATOM 490 NH1 ARG A 36 6.564 -6.781 0.696 1.00 0.00 N ATOM 491 NH2 ARG A 36 5.679 -8.651 1.682 1.00 0.00 N ATOM 492 OXT ARG A 36 0.993 -3.573 4.410 1.00 0.00 O ATOM 0 H ARG A 36 0.762 -2.614 2.402 1.00 0.00 H new ATOM 0 HA ARG A 36 -0.160 -5.323 1.978 1.00 0.00 H new ATOM 0 HB2 ARG A 36 2.014 -6.370 2.283 1.00 0.00 H new ATOM 0 HB3 ARG A 36 1.994 -5.418 0.811 1.00 0.00 H new ATOM 0 HG2 ARG A 36 3.134 -3.550 2.109 1.00 0.00 H new ATOM 0 HG3 ARG A 36 3.301 -4.667 3.450 1.00 0.00 H new ATOM 0 HD2 ARG A 36 4.482 -4.974 0.662 1.00 0.00 H new ATOM 0 HD3 ARG A 36 5.361 -4.658 2.144 1.00 0.00 H new ATOM 0 HE ARG A 36 3.942 -7.086 2.531 1.00 0.00 H new ATOM 0 HH11 ARG A 36 6.529 -5.779 0.509 1.00 0.00 H new ATOM 0 HH12 ARG A 36 7.319 -7.346 0.308 1.00 0.00 H new ATOM 0 HH21 ARG A 36 4.961 -9.093 2.256 1.00 0.00 H new ATOM 0 HH22 ARG A 36 6.436 -9.212 1.291 1.00 0.00 H new