USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 213 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 26 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 28 TYR OH : rot -124:sc= 1.3 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.256 X(o=-0.26,f=-0.26) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 GLN :FLIP amide:sc= -0.551 F(o=-1.4,f=-0.55) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.0217 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 ASN :FLIP amide:sc= -5.99! C(o=-7.5!,f=-6!) USER MOD ----------------------------------------------------------------- ATOM 49 N CYS A 5 3.928 -5.049 -6.177 1.00 1.00 N ATOM 50 CA CYS A 5 3.635 -5.098 -4.749 1.00 1.00 C ATOM 51 C CYS A 5 2.412 -4.244 -4.415 1.00 1.00 C ATOM 52 O CYS A 5 1.287 -4.742 -4.386 1.00 1.00 O ATOM 53 CB CYS A 5 4.847 -4.625 -3.942 1.00 1.00 C ATOM 54 SG CYS A 5 6.230 -5.812 -3.906 1.00 1.00 S ATOM 0 HA CYS A 5 3.414 -6.131 -4.481 1.00 1.00 H new ATOM 0 HB2 CYS A 5 5.202 -3.683 -4.360 1.00 1.00 H new ATOM 0 HB3 CYS A 5 4.531 -4.421 -2.919 1.00 1.00 H new ATOM 59 N LEU A 6 2.639 -2.957 -4.167 1.00 1.00 N ATOM 60 CA LEU A 6 1.558 -2.036 -3.839 1.00 1.00 C ATOM 61 C LEU A 6 2.054 -0.593 -3.872 1.00 1.00 C ATOM 62 O LEU A 6 2.407 -0.024 -2.840 1.00 1.00 O ATOM 63 CB LEU A 6 0.979 -2.362 -2.460 1.00 1.00 C ATOM 64 CG LEU A 6 -0.370 -3.085 -2.484 1.00 1.00 C ATOM 65 CD1 LEU A 6 -0.200 -4.547 -2.099 1.00 1.00 C ATOM 66 CD2 LEU A 6 -1.361 -2.399 -1.555 1.00 1.00 C ATOM 0 H LEU A 6 3.565 -2.529 -4.187 1.00 1.00 H new ATOM 0 HA LEU A 6 0.772 -2.151 -4.586 1.00 1.00 H new ATOM 0 HB2 LEU A 6 1.696 -2.978 -1.917 1.00 1.00 H new ATOM 0 HB3 LEU A 6 0.868 -1.434 -1.900 1.00 1.00 H new ATOM 0 HG LEU A 6 -0.765 -3.041 -3.499 1.00 1.00 H new ATOM 0 HD11 LEU A 6 -1.170 -5.044 -2.122 1.00 1.00 H new ATOM 0 HD12 LEU A 6 0.474 -5.033 -2.805 1.00 1.00 H new ATOM 0 HD13 LEU A 6 0.218 -4.612 -1.094 1.00 1.00 H new ATOM 0 HD21 LEU A 6 -2.314 -2.927 -1.586 1.00 1.00 H new ATOM 0 HD22 LEU A 6 -0.973 -2.410 -0.537 1.00 1.00 H new ATOM 0 HD23 LEU A 6 -1.507 -1.368 -1.876 1.00 1.00 H new ATOM 78 N PRO A 7 2.086 0.015 -5.068 1.00 1.00 N ATOM 79 CA PRO A 7 2.541 1.395 -5.238 1.00 1.00 C ATOM 80 C PRO A 7 1.548 2.407 -4.696 1.00 1.00 C ATOM 81 O PRO A 7 0.461 2.054 -4.239 1.00 1.00 O ATOM 82 CB PRO A 7 2.679 1.543 -6.752 1.00 1.00 C ATOM 83 CG PRO A 7 1.733 0.544 -7.324 1.00 1.00 C ATOM 84 CD PRO A 7 1.680 -0.599 -6.346 1.00 1.00 C ATOM 0 HA PRO A 7 3.465 1.585 -4.691 1.00 1.00 H new ATOM 0 HB2 PRO A 7 2.429 2.554 -7.074 1.00 1.00 H new ATOM 0 HB3 PRO A 7 3.702 1.349 -7.076 1.00 1.00 H new ATOM 0 HG2 PRO A 7 0.744 0.981 -7.464 1.00 1.00 H new ATOM 0 HG3 PRO A 7 2.073 0.203 -8.302 1.00 1.00 H new ATOM 0 HD2 PRO A 7 0.680 -1.027 -6.284 1.00 1.00 H new ATOM 0 HD3 PRO A 7 2.354 -1.405 -6.635 1.00 1.00 H new ATOM 92 N ARG A 8 1.944 3.668 -4.743 1.00 1.00 N ATOM 93 CA ARG A 8 1.119 4.747 -4.254 1.00 1.00 C ATOM 94 C ARG A 8 -0.107 4.942 -5.139 1.00 1.00 C ATOM 95 O ARG A 8 -0.153 5.855 -5.963 1.00 1.00 O ATOM 96 CB ARG A 8 1.926 6.044 -4.183 1.00 1.00 C ATOM 97 CG ARG A 8 1.179 7.191 -3.521 1.00 1.00 C ATOM 98 CD ARG A 8 1.562 8.530 -4.129 1.00 1.00 C ATOM 99 NE ARG A 8 3.008 8.744 -4.116 1.00 1.00 N ATOM 100 CZ ARG A 8 3.616 9.739 -4.756 1.00 1.00 C ATOM 101 NH1 ARG A 8 2.909 10.614 -5.461 1.00 1.00 N ATOM 102 NH2 ARG A 8 4.935 9.861 -4.692 1.00 1.00 N ATOM 0 H ARG A 8 2.843 3.966 -5.121 1.00 1.00 H new ATOM 0 HA ARG A 8 0.780 4.484 -3.252 1.00 1.00 H new ATOM 0 HB2 ARG A 8 2.849 5.858 -3.634 1.00 1.00 H new ATOM 0 HB3 ARG A 8 2.210 6.341 -5.193 1.00 1.00 H new ATOM 0 HG2 ARG A 8 0.105 7.036 -3.627 1.00 1.00 H new ATOM 0 HG3 ARG A 8 1.396 7.200 -2.453 1.00 1.00 H new ATOM 0 HD2 ARG A 8 1.197 8.580 -5.155 1.00 1.00 H new ATOM 0 HD3 ARG A 8 1.072 9.332 -3.577 1.00 1.00 H new ATOM 0 HE ARG A 8 3.585 8.092 -3.585 1.00 1.00 H new ATOM 0 HH11 ARG A 8 1.894 10.525 -5.514 1.00 1.00 H new ATOM 0 HH12 ARG A 8 3.381 11.375 -5.950 1.00 1.00 H new ATOM 0 HH21 ARG A 8 5.483 9.192 -4.152 1.00 1.00 H new ATOM 0 HH22 ARG A 8 5.401 10.624 -5.183 1.00 1.00 H new ATOM 116 N GLY A 9 -1.098 4.075 -4.961 1.00 1.00 N ATOM 117 CA GLY A 9 -2.314 4.163 -5.748 1.00 1.00 C ATOM 118 C GLY A 9 -3.376 3.186 -5.287 1.00 1.00 C ATOM 119 O GLY A 9 -4.567 3.501 -5.298 1.00 1.00 O ATOM 0 H GLY A 9 -1.081 3.312 -4.285 1.00 1.00 H new ATOM 0 HA2 GLY A 9 -2.708 5.177 -5.689 1.00 1.00 H new ATOM 0 HA3 GLY A 9 -2.080 3.972 -6.795 1.00 1.00 H new ATOM 123 N SER A 10 -2.945 1.999 -4.879 1.00 1.00 N ATOM 124 CA SER A 10 -3.864 0.970 -4.410 1.00 1.00 C ATOM 125 C SER A 10 -4.089 1.091 -2.907 1.00 1.00 C ATOM 126 O SER A 10 -3.224 1.574 -2.177 1.00 1.00 O ATOM 127 CB SER A 10 -3.322 -0.420 -4.746 1.00 1.00 C ATOM 128 OG SER A 10 -4.373 -1.362 -4.869 1.00 1.00 O ATOM 0 H SER A 10 -1.963 1.725 -4.864 1.00 1.00 H new ATOM 0 HA SER A 10 -4.819 1.111 -4.917 1.00 1.00 H new ATOM 0 HB2 SER A 10 -2.757 -0.378 -5.677 1.00 1.00 H new ATOM 0 HB3 SER A 10 -2.630 -0.742 -3.967 1.00 1.00 H new ATOM 0 HG SER A 10 -4.000 -2.242 -5.086 1.00 1.00 H new ATOM 134 N LYS A 11 -5.258 0.653 -2.450 1.00 1.00 N ATOM 135 CA LYS A 11 -5.595 0.716 -1.038 1.00 1.00 C ATOM 136 C LYS A 11 -4.756 -0.270 -0.233 1.00 1.00 C ATOM 137 O LYS A 11 -4.024 -1.083 -0.797 1.00 1.00 O ATOM 138 CB LYS A 11 -7.083 0.427 -0.832 1.00 1.00 C ATOM 139 CG LYS A 11 -7.993 1.539 -1.328 1.00 1.00 C ATOM 140 CD LYS A 11 -9.303 0.987 -1.867 1.00 1.00 C ATOM 141 CE LYS A 11 -9.817 1.814 -3.034 1.00 1.00 C ATOM 142 NZ LYS A 11 -10.509 0.973 -4.049 1.00 1.00 N ATOM 0 H LYS A 11 -5.986 0.251 -3.040 1.00 1.00 H new ATOM 0 HA LYS A 11 -5.377 1.723 -0.684 1.00 1.00 H new ATOM 0 HB2 LYS A 11 -7.340 -0.498 -1.348 1.00 1.00 H new ATOM 0 HB3 LYS A 11 -7.269 0.263 0.229 1.00 1.00 H new ATOM 0 HG2 LYS A 11 -8.197 2.234 -0.514 1.00 1.00 H new ATOM 0 HG3 LYS A 11 -7.486 2.104 -2.110 1.00 1.00 H new ATOM 0 HD2 LYS A 11 -9.160 -0.045 -2.186 1.00 1.00 H new ATOM 0 HD3 LYS A 11 -10.049 0.975 -1.072 1.00 1.00 H new ATOM 0 HE2 LYS A 11 -10.504 2.576 -2.664 1.00 1.00 H new ATOM 0 HE3 LYS A 11 -8.984 2.337 -3.503 1.00 1.00 H new ATOM 0 HZ1 LYS A 11 -10.844 1.575 -4.828 1.00 1.00 H new ATOM 0 HZ2 LYS A 11 -9.847 0.262 -4.421 1.00 1.00 H new ATOM 0 HZ3 LYS A 11 -11.320 0.494 -3.608 1.00 1.00 H new ATOM 156 N CYS A 12 -4.863 -0.188 1.089 1.00 1.00 N ATOM 157 CA CYS A 12 -4.108 -1.071 1.968 1.00 1.00 C ATOM 158 C CYS A 12 -4.788 -1.212 3.329 1.00 1.00 C ATOM 159 O CYS A 12 -4.134 -1.490 4.334 1.00 1.00 O ATOM 160 CB CYS A 12 -2.685 -0.539 2.146 1.00 1.00 C ATOM 161 SG CYS A 12 -1.560 -1.682 3.009 1.00 1.00 S ATOM 0 H CYS A 12 -5.464 0.479 1.573 1.00 1.00 H new ATOM 0 HA CYS A 12 -4.070 -2.057 1.506 1.00 1.00 H new ATOM 0 HB2 CYS A 12 -2.270 -0.311 1.164 1.00 1.00 H new ATOM 0 HB3 CYS A 12 -2.727 0.399 2.700 1.00 1.00 H new ATOM 166 N LEU A 13 -6.104 -1.022 3.356 1.00 1.00 N ATOM 167 CA LEU A 13 -6.862 -1.134 4.598 1.00 1.00 C ATOM 168 C LEU A 13 -6.949 -2.588 5.051 1.00 1.00 C ATOM 169 O LEU A 13 -6.314 -2.981 6.030 1.00 1.00 O ATOM 170 CB LEU A 13 -8.268 -0.554 4.420 1.00 1.00 C ATOM 171 CG LEU A 13 -8.800 0.232 5.620 1.00 1.00 C ATOM 172 CD1 LEU A 13 -9.044 -0.696 6.800 1.00 1.00 C ATOM 173 CD2 LEU A 13 -7.831 1.340 6.003 1.00 1.00 C ATOM 0 H LEU A 13 -6.665 -0.791 2.536 1.00 1.00 H new ATOM 0 HA LEU A 13 -6.340 -0.564 5.366 1.00 1.00 H new ATOM 0 HB2 LEU A 13 -8.267 0.100 3.548 1.00 1.00 H new ATOM 0 HB3 LEU A 13 -8.957 -1.371 4.205 1.00 1.00 H new ATOM 0 HG LEU A 13 -9.750 0.688 5.340 1.00 1.00 H new ATOM 0 HD11 LEU A 13 -9.422 -0.119 7.644 1.00 1.00 H new ATOM 0 HD12 LEU A 13 -9.776 -1.454 6.521 1.00 1.00 H new ATOM 0 HD13 LEU A 13 -8.109 -1.181 7.081 1.00 1.00 H new ATOM 0 HD21 LEU A 13 -8.225 1.889 6.858 1.00 1.00 H new ATOM 0 HD22 LEU A 13 -6.866 0.905 6.264 1.00 1.00 H new ATOM 0 HD23 LEU A 13 -7.706 2.021 5.161 1.00 1.00 H new ATOM 185 N GLY A 14 -7.736 -3.383 4.333 1.00 1.00 N ATOM 186 CA GLY A 14 -7.888 -4.780 4.675 1.00 1.00 C ATOM 187 C GLY A 14 -6.917 -5.672 3.929 1.00 1.00 C ATOM 188 O GLY A 14 -6.687 -6.816 4.321 1.00 1.00 O ATOM 0 H GLY A 14 -8.271 -3.081 3.519 1.00 1.00 H new ATOM 0 HA2 GLY A 14 -7.740 -4.906 5.748 1.00 1.00 H new ATOM 0 HA3 GLY A 14 -8.908 -5.095 4.455 1.00 1.00 H new ATOM 192 N GLU A 15 -6.351 -5.147 2.846 1.00 1.00 N ATOM 193 CA GLU A 15 -5.404 -5.887 2.026 1.00 1.00 C ATOM 194 C GLU A 15 -4.399 -6.665 2.866 1.00 1.00 C ATOM 195 O GLU A 15 -3.673 -6.092 3.678 1.00 1.00 O ATOM 196 CB GLU A 15 -4.661 -4.929 1.096 1.00 1.00 C ATOM 197 CG GLU A 15 -5.030 -5.117 -0.359 1.00 1.00 C ATOM 198 CD GLU A 15 -3.841 -5.490 -1.224 1.00 1.00 C ATOM 199 OE1 GLU A 15 -2.703 -5.127 -0.858 1.00 1.00 O ATOM 200 OE2 GLU A 15 -4.047 -6.145 -2.267 1.00 1.00 O ATOM 0 H GLU A 15 -6.537 -4.200 2.515 1.00 1.00 H new ATOM 0 HA GLU A 15 -5.975 -6.608 1.442 1.00 1.00 H new ATOM 0 HB2 GLU A 15 -4.878 -3.902 1.391 1.00 1.00 H new ATOM 0 HB3 GLU A 15 -3.587 -5.074 1.215 1.00 1.00 H new ATOM 0 HG2 GLU A 15 -5.790 -5.895 -0.439 1.00 1.00 H new ATOM 0 HG3 GLU A 15 -5.475 -4.197 -0.738 1.00 1.00 H new ATOM 207 N ASN A 16 -4.350 -7.971 2.642 1.00 1.00 N ATOM 208 CA ASN A 16 -3.418 -8.830 3.354 1.00 1.00 C ATOM 209 C ASN A 16 -2.078 -8.880 2.625 1.00 1.00 C ATOM 210 O ASN A 16 -1.118 -9.477 3.110 1.00 1.00 O ATOM 211 CB ASN A 16 -3.992 -10.241 3.496 1.00 1.00 C ATOM 212 CG ASN A 16 -3.119 -11.137 4.352 1.00 1.00 C ATOM 213 OD1 ASN A 16 -3.030 -10.960 5.567 1.00 1.00 O ATOM 214 ND2 ASN A 16 -2.468 -12.107 3.721 1.00 1.00 N ATOM 0 H ASN A 16 -4.946 -8.458 1.972 1.00 1.00 H new ATOM 0 HA ASN A 16 -3.261 -8.415 4.350 1.00 1.00 H new ATOM 0 HB2 ASN A 16 -4.988 -10.183 3.935 1.00 1.00 H new ATOM 0 HB3 ASN A 16 -4.105 -10.686 2.507 1.00 1.00 H new ATOM 0 HD21 ASN A 16 -1.865 -12.741 4.245 1.00 1.00 H new ATOM 0 HD22 ASN A 16 -2.571 -12.218 2.712 1.00 1.00 H new ATOM 221 N LYS A 17 -2.020 -8.244 1.454 1.00 1.00 N ATOM 222 CA LYS A 17 -0.797 -8.215 0.661 1.00 1.00 C ATOM 223 C LYS A 17 0.262 -7.346 1.330 1.00 1.00 C ATOM 224 O LYS A 17 -0.045 -6.546 2.214 1.00 1.00 O ATOM 225 CB LYS A 17 -1.089 -7.692 -0.747 1.00 1.00 C ATOM 226 CG LYS A 17 -0.292 -8.394 -1.834 1.00 1.00 C ATOM 227 CD LYS A 17 -0.407 -7.669 -3.166 1.00 1.00 C ATOM 228 CE LYS A 17 -0.501 -8.648 -4.326 1.00 1.00 C ATOM 229 NZ LYS A 17 0.818 -8.852 -4.988 1.00 1.00 N ATOM 0 H LYS A 17 -2.805 -7.744 1.037 1.00 1.00 H new ATOM 0 HA LYS A 17 -0.414 -9.233 0.590 1.00 1.00 H new ATOM 0 HB2 LYS A 17 -2.153 -7.808 -0.955 1.00 1.00 H new ATOM 0 HB3 LYS A 17 -0.872 -6.624 -0.781 1.00 1.00 H new ATOM 0 HG2 LYS A 17 0.756 -8.451 -1.539 1.00 1.00 H new ATOM 0 HG3 LYS A 17 -0.648 -9.418 -1.944 1.00 1.00 H new ATOM 0 HD2 LYS A 17 -1.288 -7.027 -3.158 1.00 1.00 H new ATOM 0 HD3 LYS A 17 0.458 -7.021 -3.305 1.00 1.00 H new ATOM 0 HE2 LYS A 17 -0.878 -9.605 -3.964 1.00 1.00 H new ATOM 0 HE3 LYS A 17 -1.221 -8.278 -5.056 1.00 1.00 H new ATOM 0 HZ1 LYS A 17 0.712 -9.526 -5.773 1.00 1.00 H new ATOM 0 HZ2 LYS A 17 1.166 -7.944 -5.356 1.00 1.00 H new ATOM 0 HZ3 LYS A 17 1.498 -9.229 -4.298 1.00 1.00 H new ATOM 243 N GLN A 18 1.509 -7.507 0.902 1.00 1.00 N ATOM 244 CA GLN A 18 2.614 -6.736 1.459 1.00 1.00 C ATOM 245 C GLN A 18 3.275 -5.880 0.383 1.00 1.00 C ATOM 246 O GLN A 18 3.577 -6.362 -0.709 1.00 1.00 O ATOM 247 CB GLN A 18 3.648 -7.669 2.091 1.00 1.00 C ATOM 248 CG GLN A 18 3.286 -8.114 3.498 1.00 1.00 C ATOM 249 CD GLN A 18 1.921 -8.770 3.569 1.00 1.00 C ATOM 250 OE1 GLN A 18 1.690 -9.751 2.704 1.00 1.00 O flip ATOM 251 NE2 GLN A 18 1.084 -8.401 4.393 1.00 1.00 N flip ATOM 0 H GLN A 18 1.780 -8.165 0.171 1.00 1.00 H new ATOM 0 HA GLN A 18 2.213 -6.076 2.229 1.00 1.00 H new ATOM 0 HB2 GLN A 18 3.765 -8.549 1.459 1.00 1.00 H new ATOM 0 HB3 GLN A 18 4.614 -7.164 2.116 1.00 1.00 H new ATOM 0 HG2 GLN A 18 4.040 -8.813 3.859 1.00 1.00 H new ATOM 0 HG3 GLN A 18 3.306 -7.252 4.164 1.00 1.00 H new ATOM 0 HE21 GLN A 18 1.304 -7.643 5.039 1.00 1.00 H new ATOM 0 HE22 GLN A 18 0.171 -8.853 4.430 1.00 1.00 H new ATOM 260 N CYS A 19 3.499 -4.608 0.699 1.00 1.00 N ATOM 261 CA CYS A 19 4.125 -3.688 -0.242 1.00 1.00 C ATOM 262 C CYS A 19 5.597 -4.038 -0.443 1.00 1.00 C ATOM 263 O CYS A 19 6.190 -4.751 0.366 1.00 1.00 O ATOM 264 CB CYS A 19 3.991 -2.246 0.255 1.00 1.00 C ATOM 265 SG CYS A 19 2.271 -1.651 0.354 1.00 1.00 S ATOM 0 H CYS A 19 3.256 -4.192 1.598 1.00 1.00 H new ATOM 0 HA CYS A 19 3.614 -3.781 -1.200 1.00 1.00 H new ATOM 0 HB2 CYS A 19 4.448 -2.169 1.241 1.00 1.00 H new ATOM 0 HB3 CYS A 19 4.554 -1.590 -0.409 1.00 1.00 H new ATOM 270 N CYS A 20 6.178 -3.535 -1.527 1.00 1.00 N ATOM 271 CA CYS A 20 7.579 -3.800 -1.833 1.00 1.00 C ATOM 272 C CYS A 20 8.499 -3.084 -0.848 1.00 1.00 C ATOM 273 O CYS A 20 8.049 -2.269 -0.043 1.00 1.00 O ATOM 274 CB CYS A 20 7.902 -3.361 -3.263 1.00 1.00 C ATOM 275 SG CYS A 20 7.831 -4.708 -4.489 1.00 1.00 S ATOM 0 H CYS A 20 5.702 -2.943 -2.207 1.00 1.00 H new ATOM 0 HA CYS A 20 7.747 -4.873 -1.742 1.00 1.00 H new ATOM 0 HB2 CYS A 20 7.203 -2.578 -3.558 1.00 1.00 H new ATOM 0 HB3 CYS A 20 8.899 -2.921 -3.280 1.00 1.00 H new ATOM 280 N LYS A 21 9.788 -3.400 -0.916 1.00 1.00 N ATOM 281 CA LYS A 21 10.771 -2.795 -0.031 1.00 1.00 C ATOM 282 C LYS A 21 10.979 -1.322 -0.369 1.00 1.00 C ATOM 283 O LYS A 21 11.330 -0.977 -1.497 1.00 1.00 O ATOM 284 CB LYS A 21 12.101 -3.544 -0.124 1.00 1.00 C ATOM 285 CG LYS A 21 13.122 -3.103 0.913 1.00 1.00 C ATOM 286 CD LYS A 21 13.091 -3.997 2.141 1.00 1.00 C ATOM 287 CE LYS A 21 13.518 -3.244 3.390 1.00 1.00 C ATOM 288 NZ LYS A 21 12.353 -2.682 4.126 1.00 1.00 N ATOM 0 H LYS A 21 10.175 -4.073 -1.577 1.00 1.00 H new ATOM 0 HA LYS A 21 10.393 -2.864 0.989 1.00 1.00 H new ATOM 0 HB2 LYS A 21 11.916 -4.612 -0.008 1.00 1.00 H new ATOM 0 HB3 LYS A 21 12.521 -3.400 -1.119 1.00 1.00 H new ATOM 0 HG2 LYS A 21 14.119 -3.121 0.474 1.00 1.00 H new ATOM 0 HG3 LYS A 21 12.922 -2.073 1.207 1.00 1.00 H new ATOM 0 HD2 LYS A 21 12.084 -4.392 2.279 1.00 1.00 H new ATOM 0 HD3 LYS A 21 13.750 -4.851 1.987 1.00 1.00 H new ATOM 0 HE2 LYS A 21 14.072 -3.915 4.046 1.00 1.00 H new ATOM 0 HE3 LYS A 21 14.196 -2.437 3.113 1.00 1.00 H new ATOM 0 HZ1 LYS A 21 12.687 -2.176 4.971 1.00 1.00 H new ATOM 0 HZ2 LYS A 21 11.838 -2.022 3.509 1.00 1.00 H new ATOM 0 HZ3 LYS A 21 11.718 -3.454 4.413 1.00 1.00 H new ATOM 302 N GLY A 22 10.759 -0.458 0.616 1.00 1.00 N ATOM 303 CA GLY A 22 10.925 0.968 0.405 1.00 1.00 C ATOM 304 C GLY A 22 9.636 1.738 0.614 1.00 1.00 C ATOM 305 O GLY A 22 9.660 2.926 0.933 1.00 1.00 O ATOM 0 H GLY A 22 10.468 -0.720 1.558 1.00 1.00 H new ATOM 0 HA2 GLY A 22 11.686 1.347 1.087 1.00 1.00 H new ATOM 0 HA3 GLY A 22 11.289 1.143 -0.607 1.00 1.00 H new ATOM 309 N THR A 23 8.508 1.059 0.433 1.00 1.00 N ATOM 310 CA THR A 23 7.205 1.682 0.602 1.00 1.00 C ATOM 311 C THR A 23 6.610 1.345 1.962 1.00 1.00 C ATOM 312 O THR A 23 7.084 0.448 2.658 1.00 1.00 O ATOM 313 CB THR A 23 6.254 1.235 -0.507 1.00 1.00 C ATOM 314 OG1 THR A 23 6.567 -0.077 -0.940 1.00 1.00 O ATOM 315 CG2 THR A 23 6.282 2.139 -1.721 1.00 1.00 C ATOM 0 H THR A 23 8.473 0.075 0.169 1.00 1.00 H new ATOM 0 HA THR A 23 7.339 2.762 0.543 1.00 1.00 H new ATOM 0 HB THR A 23 5.258 1.277 -0.066 1.00 1.00 H new ATOM 0 HG1 THR A 23 5.945 -0.345 -1.649 1.00 1.00 H new ATOM 0 HG21 THR A 23 5.584 1.764 -2.470 1.00 1.00 H new ATOM 0 HG22 THR A 23 5.994 3.149 -1.429 1.00 1.00 H new ATOM 0 HG23 THR A 23 7.288 2.155 -2.139 1.00 1.00 H new ATOM 323 N THR A 24 5.565 2.075 2.330 1.00 1.00 N ATOM 324 CA THR A 24 4.893 1.864 3.607 1.00 1.00 C ATOM 325 C THR A 24 3.381 1.889 3.439 1.00 1.00 C ATOM 326 O THR A 24 2.846 2.598 2.586 1.00 1.00 O ATOM 327 CB THR A 24 5.325 2.922 4.626 1.00 1.00 C ATOM 328 OG1 THR A 24 4.388 3.014 5.685 1.00 1.00 O ATOM 329 CG2 THR A 24 5.482 4.305 4.030 1.00 1.00 C ATOM 0 H THR A 24 5.163 2.820 1.761 1.00 1.00 H new ATOM 0 HA THR A 24 5.183 0.880 3.977 1.00 1.00 H new ATOM 0 HB THR A 24 6.298 2.589 4.987 1.00 1.00 H new ATOM 0 HG1 THR A 24 4.684 3.694 6.325 1.00 1.00 H new ATOM 0 HG21 THR A 24 5.789 5.004 4.808 1.00 1.00 H new ATOM 0 HG22 THR A 24 6.238 4.279 3.246 1.00 1.00 H new ATOM 0 HG23 THR A 24 4.531 4.629 3.607 1.00 1.00 H new ATOM 337 N CYS A 25 2.702 1.106 4.263 1.00 1.00 N ATOM 338 CA CYS A 25 1.247 1.021 4.224 1.00 1.00 C ATOM 339 C CYS A 25 0.624 1.934 5.278 1.00 1.00 C ATOM 340 O CYS A 25 1.048 1.940 6.434 1.00 1.00 O ATOM 341 CB CYS A 25 0.800 -0.428 4.448 1.00 1.00 C ATOM 342 SG CYS A 25 -0.998 -0.642 4.659 1.00 1.00 S ATOM 0 H CYS A 25 3.137 0.516 4.972 1.00 1.00 H new ATOM 0 HA CYS A 25 0.907 1.350 3.242 1.00 1.00 H new ATOM 0 HB2 CYS A 25 1.128 -1.031 3.601 1.00 1.00 H new ATOM 0 HB3 CYS A 25 1.305 -0.818 5.331 1.00 1.00 H new ATOM 347 N MET A 26 -0.382 2.705 4.873 1.00 1.00 N ATOM 348 CA MET A 26 -1.056 3.618 5.782 1.00 1.00 C ATOM 349 C MET A 26 -2.444 3.101 6.144 1.00 1.00 C ATOM 350 O MET A 26 -3.200 2.662 5.277 1.00 1.00 O ATOM 351 CB MET A 26 -1.169 4.999 5.143 1.00 1.00 C ATOM 352 CG MET A 26 -1.004 6.147 6.128 1.00 1.00 C ATOM 353 SD MET A 26 0.577 6.101 6.994 1.00 1.00 S ATOM 354 CE MET A 26 1.605 7.047 5.873 1.00 1.00 C ATOM 0 H MET A 26 -0.746 2.713 3.920 1.00 1.00 H new ATOM 0 HA MET A 26 -0.466 3.688 6.696 1.00 1.00 H new ATOM 0 HB2 MET A 26 -0.414 5.091 4.363 1.00 1.00 H new ATOM 0 HB3 MET A 26 -2.141 5.086 4.658 1.00 1.00 H new ATOM 0 HG2 MET A 26 -1.094 7.093 5.595 1.00 1.00 H new ATOM 0 HG3 MET A 26 -1.814 6.114 6.857 1.00 1.00 H new ATOM 0 HE1 MET A 26 2.618 7.108 6.272 1.00 1.00 H new ATOM 0 HE2 MET A 26 1.627 6.558 4.899 1.00 1.00 H new ATOM 0 HE3 MET A 26 1.197 8.052 5.765 1.00 1.00 H new ATOM 364 N PHE A 27 -2.771 3.154 7.429 1.00 1.00 N ATOM 365 CA PHE A 27 -4.057 2.693 7.909 1.00 1.00 C ATOM 366 C PHE A 27 -5.141 3.735 7.674 1.00 1.00 C ATOM 367 O PHE A 27 -6.180 3.450 7.078 1.00 1.00 O ATOM 368 CB PHE A 27 -3.973 2.359 9.398 1.00 1.00 C ATOM 369 CG PHE A 27 -4.802 1.172 9.797 1.00 1.00 C ATOM 370 CD1 PHE A 27 -4.757 0.000 9.059 1.00 1.00 C ATOM 371 CD2 PHE A 27 -5.625 1.228 10.910 1.00 1.00 C ATOM 372 CE1 PHE A 27 -5.518 -1.094 9.424 1.00 1.00 C ATOM 373 CE2 PHE A 27 -6.388 0.136 11.280 1.00 1.00 C ATOM 374 CZ PHE A 27 -6.335 -1.026 10.536 1.00 1.00 C ATOM 0 H PHE A 27 -2.155 3.515 8.158 1.00 1.00 H new ATOM 0 HA PHE A 27 -4.321 1.795 7.350 1.00 1.00 H new ATOM 0 HB2 PHE A 27 -2.932 2.169 9.661 1.00 1.00 H new ATOM 0 HB3 PHE A 27 -4.294 3.226 9.975 1.00 1.00 H new ATOM 0 HD1 PHE A 27 -4.120 -0.059 8.189 1.00 1.00 H new ATOM 0 HD2 PHE A 27 -5.671 2.135 11.495 1.00 1.00 H new ATOM 0 HE1 PHE A 27 -5.474 -2.002 8.840 1.00 1.00 H new ATOM 0 HE2 PHE A 27 -7.025 0.192 12.150 1.00 1.00 H new ATOM 0 HZ PHE A 27 -6.931 -1.880 10.823 1.00 1.00 H new ATOM 384 N TYR A 28 -4.888 4.942 8.154 1.00 1.00 N ATOM 385 CA TYR A 28 -5.840 6.040 8.018 1.00 1.00 C ATOM 386 C TYR A 28 -5.966 6.491 6.567 1.00 1.00 C ATOM 387 O TYR A 28 -7.053 6.851 6.116 1.00 1.00 O ATOM 388 CB TYR A 28 -5.414 7.219 8.894 1.00 1.00 C ATOM 389 CG TYR A 28 -3.965 7.613 8.718 1.00 1.00 C ATOM 390 CD1 TYR A 28 -3.569 8.429 7.666 1.00 1.00 C ATOM 391 CD2 TYR A 28 -2.992 7.167 9.605 1.00 1.00 C ATOM 392 CE1 TYR A 28 -2.246 8.790 7.502 1.00 1.00 C ATOM 393 CE2 TYR A 28 -1.667 7.525 9.448 1.00 1.00 C ATOM 394 CZ TYR A 28 -1.299 8.336 8.395 1.00 1.00 C ATOM 395 OH TYR A 28 0.020 8.694 8.236 1.00 1.00 O ATOM 0 H TYR A 28 -4.028 5.190 8.644 1.00 1.00 H new ATOM 0 HA TYR A 28 -6.815 5.679 8.346 1.00 1.00 H new ATOM 0 HB2 TYR A 28 -6.045 8.077 8.665 1.00 1.00 H new ATOM 0 HB3 TYR A 28 -5.588 6.965 9.940 1.00 1.00 H new ATOM 0 HD1 TYR A 28 -4.308 8.787 6.965 1.00 1.00 H new ATOM 0 HD2 TYR A 28 -3.276 6.531 10.430 1.00 1.00 H new ATOM 0 HE1 TYR A 28 -1.955 9.425 6.678 1.00 1.00 H new ATOM 0 HE2 TYR A 28 -0.923 7.172 10.146 1.00 1.00 H new ATOM 0 HH TYR A 28 0.573 7.887 8.178 1.00 1.00 H new ATOM 405 N ALA A 29 -4.860 6.457 5.834 1.00 1.00 N ATOM 406 CA ALA A 29 -4.872 6.849 4.433 1.00 1.00 C ATOM 407 C ALA A 29 -5.608 5.807 3.611 1.00 1.00 C ATOM 408 O ALA A 29 -6.269 6.124 2.622 1.00 1.00 O ATOM 409 CB ALA A 29 -3.455 7.040 3.915 1.00 1.00 C ATOM 0 H ALA A 29 -3.949 6.163 6.185 1.00 1.00 H new ATOM 0 HA ALA A 29 -5.394 7.801 4.340 1.00 1.00 H new ATOM 0 HB1 ALA A 29 -3.488 7.333 2.866 1.00 1.00 H new ATOM 0 HB2 ALA A 29 -2.958 7.819 4.494 1.00 1.00 H new ATOM 0 HB3 ALA A 29 -2.902 6.106 4.014 1.00 1.00 H new ATOM 415 N ASN A 30 -5.489 4.554 4.039 1.00 1.00 N ATOM 416 CA ASN A 30 -6.145 3.442 3.356 1.00 1.00 C ATOM 417 C ASN A 30 -5.509 3.176 1.994 1.00 1.00 C ATOM 418 O ASN A 30 -6.207 2.942 1.007 1.00 1.00 O ATOM 419 CB ASN A 30 -7.640 3.729 3.187 1.00 1.00 C ATOM 420 CG ASN A 30 -8.443 2.478 2.893 1.00 1.00 C ATOM 421 OD1 ASN A 30 -9.521 2.277 3.642 1.00 1.00 O flip ATOM 422 ND2 ASN A 30 -8.099 1.700 2.003 1.00 1.00 N flip ATOM 0 H ASN A 30 -4.944 4.282 4.857 1.00 1.00 H new ATOM 0 HA ASN A 30 -6.018 2.551 3.971 1.00 1.00 H new ATOM 0 HB2 ASN A 30 -8.022 4.196 4.095 1.00 1.00 H new ATOM 0 HB3 ASN A 30 -7.780 4.445 2.377 1.00 1.00 H new ATOM 0 HD21 ASN A 30 -7.263 1.894 1.451 1.00 1.00 H new ATOM 0 HD22 ASN A 30 -8.650 0.862 1.817 1.00 1.00 H new ATOM 429 N ARG A 31 -4.181 3.206 1.947 1.00 1.00 N ATOM 430 CA ARG A 31 -3.455 2.959 0.705 1.00 1.00 C ATOM 431 C ARG A 31 -1.949 2.967 0.945 1.00 1.00 C ATOM 432 O ARG A 31 -1.452 3.686 1.812 1.00 1.00 O ATOM 433 CB ARG A 31 -3.834 3.999 -0.360 1.00 1.00 C ATOM 434 CG ARG A 31 -3.163 5.356 -0.184 1.00 1.00 C ATOM 435 CD ARG A 31 -3.833 6.172 0.907 1.00 1.00 C ATOM 436 NE ARG A 31 -5.067 6.800 0.441 1.00 1.00 N ATOM 437 CZ ARG A 31 -5.102 7.908 -0.297 1.00 1.00 C ATOM 438 NH1 ARG A 31 -3.975 8.512 -0.653 1.00 1.00 N ATOM 439 NH2 ARG A 31 -6.267 8.413 -0.679 1.00 1.00 N ATOM 0 H ARG A 31 -3.586 3.399 2.753 1.00 1.00 H new ATOM 0 HA ARG A 31 -3.737 1.972 0.340 1.00 1.00 H new ATOM 0 HB2 ARG A 31 -3.576 3.605 -1.343 1.00 1.00 H new ATOM 0 HB3 ARG A 31 -4.915 4.138 -0.346 1.00 1.00 H new ATOM 0 HG2 ARG A 31 -2.111 5.213 0.062 1.00 1.00 H new ATOM 0 HG3 ARG A 31 -3.199 5.905 -1.125 1.00 1.00 H new ATOM 0 HD2 ARG A 31 -4.053 5.528 1.758 1.00 1.00 H new ATOM 0 HD3 ARG A 31 -3.145 6.941 1.259 1.00 1.00 H new ATOM 0 HE ARG A 31 -5.953 6.364 0.696 1.00 1.00 H new ATOM 0 HH11 ARG A 31 -3.076 8.128 -0.361 1.00 1.00 H new ATOM 0 HH12 ARG A 31 -4.008 9.360 -1.218 1.00 1.00 H new ATOM 0 HH21 ARG A 31 -7.136 7.953 -0.408 1.00 1.00 H new ATOM 0 HH22 ARG A 31 -6.294 9.262 -1.244 1.00 1.00 H new ATOM 453 N CYS A 32 -1.227 2.165 0.171 1.00 1.00 N ATOM 454 CA CYS A 32 0.223 2.087 0.302 1.00 1.00 C ATOM 455 C CYS A 32 0.882 3.353 -0.231 1.00 1.00 C ATOM 456 O CYS A 32 0.354 4.009 -1.129 1.00 1.00 O ATOM 457 CB CYS A 32 0.767 0.866 -0.443 1.00 1.00 C ATOM 458 SG CYS A 32 2.435 0.355 0.087 1.00 1.00 S ATOM 0 H CYS A 32 -1.620 1.562 -0.551 1.00 1.00 H new ATOM 0 HA CYS A 32 0.459 1.988 1.362 1.00 1.00 H new ATOM 0 HB2 CYS A 32 0.080 0.031 -0.301 1.00 1.00 H new ATOM 0 HB3 CYS A 32 0.787 1.084 -1.511 1.00 1.00 H new ATOM 463 N VAL A 33 2.036 3.692 0.330 1.00 1.00 N ATOM 464 CA VAL A 33 2.766 4.876 -0.086 1.00 1.00 C ATOM 465 C VAL A 33 4.185 4.879 0.470 1.00 1.00 C ATOM 466 O VAL A 33 4.469 4.237 1.480 1.00 1.00 O ATOM 467 CB VAL A 33 2.041 6.159 0.356 1.00 1.00 C ATOM 468 CG1 VAL A 33 2.043 6.289 1.873 1.00 1.00 C ATOM 469 CG2 VAL A 33 2.671 7.382 -0.294 1.00 1.00 C ATOM 0 H VAL A 33 2.485 3.160 1.076 1.00 1.00 H new ATOM 0 HA VAL A 33 2.816 4.852 -1.175 1.00 1.00 H new ATOM 0 HB VAL A 33 1.004 6.094 0.026 1.00 1.00 H new ATOM 0 HG11 VAL A 33 1.525 7.204 2.160 1.00 1.00 H new ATOM 0 HG12 VAL A 33 1.535 5.431 2.312 1.00 1.00 H new ATOM 0 HG13 VAL A 33 3.071 6.326 2.234 1.00 1.00 H new ATOM 0 HG21 VAL A 33 2.144 8.279 0.031 1.00 1.00 H new ATOM 0 HG22 VAL A 33 3.719 7.450 -0.001 1.00 1.00 H new ATOM 0 HG23 VAL A 33 2.602 7.294 -1.378 1.00 1.00 H new