USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 182 hydrogens (9 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 NoAdj-H: A 24 SME H2 : A 24 SME N : A 23 PHE C :(H bumps) USER MOD NoAdj-H: A 24 SME H : A 24 SME N : A 23 PHE C :(H bumps) USER MOD Single : A 1 PHE N :NH3+ -143:sc= 0.803 (180deg=0.0639) USER MOD Single : A 15 ASN :FLIP amide:sc= 0 F(o=-0.64,f=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 SME CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 180:sc=-0.00933 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -8.154 -0.523 -1.535 1.00 1.91 N ATOM 2 CA PHE A 1 -8.345 0.512 -0.486 1.00 1.58 C ATOM 3 C PHE A 1 -7.175 1.489 -0.464 1.00 1.22 C ATOM 4 O PHE A 1 -6.056 1.146 -0.844 1.00 1.22 O ATOM 5 CB PHE A 1 -8.499 -0.149 0.886 1.00 1.51 C ATOM 6 CG PHE A 1 -7.392 -1.106 1.220 1.00 1.21 C ATOM 7 CD1 PHE A 1 -6.227 -0.654 1.818 1.00 1.63 C ATOM 8 CD2 PHE A 1 -7.517 -2.456 0.937 1.00 0.98 C ATOM 9 CE1 PHE A 1 -5.206 -1.533 2.128 1.00 1.89 C ATOM 10 CE2 PHE A 1 -6.501 -3.340 1.245 1.00 1.21 C ATOM 11 CZ PHE A 1 -5.344 -2.877 1.841 1.00 1.67 C ATOM 0 H1 PHE A 1 -9.071 -0.750 -1.970 1.00 1.91 H new ATOM 0 H2 PHE A 1 -7.505 -0.163 -2.263 1.00 1.91 H new ATOM 0 H3 PHE A 1 -7.753 -1.381 -1.107 1.00 1.91 H new ATOM 0 HA PHE A 1 -9.253 1.068 -0.720 1.00 1.58 H new ATOM 0 HB2 PHE A 1 -8.541 0.626 1.651 1.00 1.51 H new ATOM 0 HB3 PHE A 1 -9.450 -0.681 0.919 1.00 1.51 H new ATOM 0 HD1 PHE A 1 -6.115 0.396 2.044 1.00 1.63 H new ATOM 0 HD2 PHE A 1 -8.419 -2.822 0.470 1.00 0.98 H new ATOM 0 HE1 PHE A 1 -4.302 -1.169 2.594 1.00 1.89 H new ATOM 0 HE2 PHE A 1 -6.611 -4.391 1.020 1.00 1.21 H new ATOM 0 HZ PHE A 1 -4.548 -3.566 2.082 1.00 1.67 H new ATOM 23 N PHE A 2 -7.445 2.711 -0.014 1.00 1.12 N ATOM 24 CA PHE A 2 -6.424 3.751 0.058 1.00 0.89 C ATOM 25 C PHE A 2 -5.239 3.308 0.912 1.00 0.68 C ATOM 26 O PHE A 2 -5.406 2.917 2.068 1.00 0.76 O ATOM 27 CB PHE A 2 -7.025 5.036 0.632 1.00 1.09 C ATOM 28 CG PHE A 2 -7.701 4.842 1.960 1.00 1.83 C ATOM 29 CD1 PHE A 2 -6.980 4.944 3.139 1.00 2.76 C ATOM 30 CD2 PHE A 2 -9.055 4.558 2.027 1.00 2.03 C ATOM 31 CE1 PHE A 2 -7.600 4.766 4.362 1.00 3.82 C ATOM 32 CE2 PHE A 2 -9.679 4.379 3.248 1.00 2.97 C ATOM 33 CZ PHE A 2 -8.950 4.484 4.417 1.00 3.88 C ATOM 0 H PHE A 2 -8.367 3.006 0.308 1.00 1.12 H new ATOM 0 HA PHE A 2 -6.063 3.938 -0.953 1.00 0.89 H new ATOM 0 HB2 PHE A 2 -6.236 5.780 0.741 1.00 1.09 H new ATOM 0 HB3 PHE A 2 -7.747 5.439 -0.079 1.00 1.09 H new ATOM 0 HD1 PHE A 2 -5.923 5.165 3.102 1.00 2.76 H new ATOM 0 HD2 PHE A 2 -9.629 4.475 1.116 1.00 2.03 H new ATOM 0 HE1 PHE A 2 -7.028 4.848 5.274 1.00 3.82 H new ATOM 0 HE2 PHE A 2 -10.735 4.157 3.288 1.00 2.97 H new ATOM 0 HZ PHE A 2 -9.435 4.346 5.372 1.00 3.88 H new ATOM 43 N CYS A 3 -4.042 3.374 0.334 1.00 0.57 N ATOM 44 CA CYS A 3 -2.827 2.988 1.044 1.00 0.57 C ATOM 45 C CYS A 3 -2.138 4.212 1.640 1.00 0.61 C ATOM 46 O CYS A 3 -2.376 5.339 1.203 1.00 0.99 O ATOM 47 CB CYS A 3 -1.868 2.258 0.101 1.00 0.93 C ATOM 48 SG CYS A 3 -1.224 3.290 -1.255 1.00 1.70 S ATOM 0 H CYS A 3 -3.888 3.691 -0.623 1.00 0.57 H new ATOM 0 HA CYS A 3 -3.107 2.316 1.855 1.00 0.57 H new ATOM 0 HB2 CYS A 3 -1.028 1.874 0.681 1.00 0.93 H new ATOM 0 HB3 CYS A 3 -2.381 1.396 -0.326 1.00 0.93 H new ATOM 53 N PRO A 4 -1.273 4.011 2.648 1.00 0.70 N ATOM 54 CA PRO A 4 -0.559 5.100 3.298 1.00 1.04 C ATOM 55 C PRO A 4 0.753 5.446 2.595 1.00 1.10 C ATOM 56 O PRO A 4 0.879 6.512 1.990 1.00 1.34 O ATOM 57 CB PRO A 4 -0.299 4.553 4.702 1.00 1.45 C ATOM 58 CG PRO A 4 -0.299 3.060 4.569 1.00 1.44 C ATOM 59 CD PRO A 4 -0.927 2.710 3.239 1.00 0.96 C ATOM 0 HA PRO A 4 -1.128 6.030 3.286 1.00 1.04 H new ATOM 0 HB2 PRO A 4 0.655 4.910 5.090 1.00 1.45 H new ATOM 0 HB3 PRO A 4 -1.070 4.883 5.398 1.00 1.45 H new ATOM 0 HG2 PRO A 4 0.718 2.672 4.624 1.00 1.44 H new ATOM 0 HG3 PRO A 4 -0.858 2.604 5.386 1.00 1.44 H new ATOM 0 HD2 PRO A 4 -0.234 2.157 2.605 1.00 0.96 H new ATOM 0 HD3 PRO A 4 -1.810 2.084 3.368 1.00 0.96 H new ATOM 67 N PHE A 5 1.725 4.545 2.678 1.00 1.14 N ATOM 68 CA PHE A 5 3.028 4.764 2.054 1.00 1.43 C ATOM 69 C PHE A 5 3.673 3.442 1.645 1.00 1.59 C ATOM 70 O PHE A 5 4.896 3.343 1.551 1.00 1.55 O ATOM 71 CB PHE A 5 3.952 5.526 3.009 1.00 1.70 C ATOM 72 CG PHE A 5 3.625 5.307 4.460 1.00 1.84 C ATOM 73 CD1 PHE A 5 4.135 4.215 5.144 1.00 1.96 C ATOM 74 CD2 PHE A 5 2.798 6.190 5.134 1.00 2.16 C ATOM 75 CE1 PHE A 5 3.826 4.011 6.476 1.00 2.35 C ATOM 76 CE2 PHE A 5 2.484 5.990 6.464 1.00 2.54 C ATOM 77 CZ PHE A 5 2.999 4.899 7.135 1.00 2.60 C ATOM 0 H PHE A 5 1.637 3.656 3.170 1.00 1.14 H new ATOM 0 HA PHE A 5 2.874 5.360 1.154 1.00 1.43 H new ATOM 0 HB2 PHE A 5 4.982 5.220 2.827 1.00 1.70 H new ATOM 0 HB3 PHE A 5 3.892 6.592 2.788 1.00 1.70 H new ATOM 0 HD1 PHE A 5 4.780 3.517 4.632 1.00 1.96 H new ATOM 0 HD2 PHE A 5 2.394 7.045 4.613 1.00 2.16 H new ATOM 0 HE1 PHE A 5 4.231 3.158 7.000 1.00 2.35 H new ATOM 0 HE2 PHE A 5 1.837 6.686 6.978 1.00 2.54 H new ATOM 0 HZ PHE A 5 2.755 4.740 8.175 1.00 2.60 H new ATOM 87 N GLY A 6 2.846 2.430 1.403 1.00 2.04 N ATOM 88 CA GLY A 6 3.362 1.133 1.007 1.00 2.45 C ATOM 89 C GLY A 6 2.450 -0.006 1.419 1.00 2.10 C ATOM 90 O GLY A 6 1.233 0.077 1.261 1.00 1.85 O ATOM 0 H GLY A 6 1.830 2.485 1.474 1.00 2.04 H new ATOM 0 HA2 GLY A 6 3.496 1.114 -0.075 1.00 2.45 H new ATOM 0 HA3 GLY A 6 4.346 0.986 1.453 1.00 2.45 H new ATOM 94 N CYS A 7 3.041 -1.073 1.950 1.00 2.17 N ATOM 95 CA CYS A 7 2.274 -2.237 2.386 1.00 1.90 C ATOM 96 C CYS A 7 1.856 -2.106 3.853 1.00 1.77 C ATOM 97 O CYS A 7 1.441 -3.083 4.476 1.00 1.94 O ATOM 98 CB CYS A 7 3.098 -3.514 2.186 1.00 2.12 C ATOM 99 SG CYS A 7 2.185 -5.060 2.507 1.00 2.20 S ATOM 0 H CYS A 7 4.048 -1.156 2.089 1.00 2.17 H new ATOM 0 HA CYS A 7 1.370 -2.294 1.780 1.00 1.90 H new ATOM 0 HB2 CYS A 7 3.472 -3.533 1.162 1.00 2.12 H new ATOM 0 HB3 CYS A 7 3.967 -3.477 2.842 1.00 2.12 H new ATOM 104 N ALA A 8 1.964 -0.898 4.400 1.00 2.01 N ATOM 105 CA ALA A 8 1.594 -0.656 5.789 1.00 2.15 C ATOM 106 C ALA A 8 0.089 -0.793 5.987 1.00 1.86 C ATOM 107 O ALA A 8 -0.696 -0.066 5.379 1.00 2.17 O ATOM 108 CB ALA A 8 2.063 0.721 6.232 1.00 2.55 C ATOM 0 H ALA A 8 2.304 -0.075 3.903 1.00 2.01 H new ATOM 0 HA ALA A 8 2.087 -1.409 6.405 1.00 2.15 H new ATOM 0 HB1 ALA A 8 1.779 0.885 7.271 1.00 2.55 H new ATOM 0 HB2 ALA A 8 3.147 0.784 6.138 1.00 2.55 H new ATOM 0 HB3 ALA A 8 1.600 1.482 5.604 1.00 2.55 H new ATOM 114 N LEU A 9 -0.307 -1.730 6.842 1.00 1.84 N ATOM 115 CA LEU A 9 -1.720 -1.965 7.115 1.00 1.78 C ATOM 116 C LEU A 9 -2.477 -2.279 5.828 1.00 1.36 C ATOM 117 O LEU A 9 -3.686 -2.060 5.739 1.00 1.51 O ATOM 118 CB LEU A 9 -2.340 -0.747 7.803 1.00 2.26 C ATOM 119 CG LEU A 9 -1.832 -0.467 9.221 1.00 2.99 C ATOM 120 CD1 LEU A 9 -0.340 -0.172 9.209 1.00 3.77 C ATOM 121 CD2 LEU A 9 -2.601 0.689 9.841 1.00 3.11 C ATOM 0 H LEU A 9 0.330 -2.338 7.357 1.00 1.84 H new ATOM 0 HA LEU A 9 -1.797 -2.825 7.780 1.00 1.78 H new ATOM 0 HB2 LEU A 9 -2.152 0.132 7.187 1.00 2.26 H new ATOM 0 HB3 LEU A 9 -3.421 -0.883 7.842 1.00 2.26 H new ATOM 0 HG LEU A 9 -1.998 -1.357 9.828 1.00 2.99 H new ATOM 0 HD11 LEU A 9 0.000 0.024 10.226 1.00 3.77 H new ATOM 0 HD12 LEU A 9 0.197 -1.030 8.806 1.00 3.77 H new ATOM 0 HD13 LEU A 9 -0.147 0.702 8.587 1.00 3.77 H new ATOM 0 HD21 LEU A 9 -2.228 0.875 10.848 1.00 3.11 H new ATOM 0 HD22 LEU A 9 -2.466 1.583 9.233 1.00 3.11 H new ATOM 0 HD23 LEU A 9 -3.661 0.438 9.887 1.00 3.11 H new ATOM 133 N VAL A 10 -1.758 -2.790 4.832 1.00 1.09 N ATOM 134 CA VAL A 10 -2.365 -3.131 3.552 1.00 0.95 C ATOM 135 C VAL A 10 -2.589 -4.636 3.436 1.00 0.86 C ATOM 136 O VAL A 10 -3.719 -5.112 3.541 1.00 1.06 O ATOM 137 CB VAL A 10 -1.495 -2.651 2.372 1.00 1.26 C ATOM 138 CG1 VAL A 10 -2.144 -3.000 1.041 1.00 1.65 C ATOM 139 CG2 VAL A 10 -1.245 -1.155 2.473 1.00 1.63 C ATOM 0 H VAL A 10 -0.757 -2.976 4.888 1.00 1.09 H new ATOM 0 HA VAL A 10 -3.328 -2.622 3.509 1.00 0.95 H new ATOM 0 HB VAL A 10 -0.536 -3.166 2.423 1.00 1.26 H new ATOM 0 HG11 VAL A 10 -1.511 -2.651 0.225 1.00 1.65 H new ATOM 0 HG12 VAL A 10 -2.267 -4.081 0.968 1.00 1.65 H new ATOM 0 HG13 VAL A 10 -3.120 -2.519 0.975 1.00 1.65 H new ATOM 0 HG21 VAL A 10 -0.630 -0.831 1.633 1.00 1.63 H new ATOM 0 HG22 VAL A 10 -2.197 -0.625 2.451 1.00 1.63 H new ATOM 0 HG23 VAL A 10 -0.729 -0.935 3.407 1.00 1.63 H new ATOM 149 N ASP A 11 -1.510 -5.382 3.221 1.00 0.96 N ATOM 150 CA ASP A 11 -1.606 -6.831 3.094 1.00 1.15 C ATOM 151 C ASP A 11 -0.333 -7.514 3.574 1.00 1.38 C ATOM 152 O ASP A 11 0.036 -8.579 3.081 1.00 1.99 O ATOM 153 CB ASP A 11 -1.898 -7.219 1.643 1.00 1.49 C ATOM 154 CG ASP A 11 -2.174 -8.701 1.484 1.00 2.11 C ATOM 155 OD1 ASP A 11 -3.331 -9.117 1.706 1.00 2.07 O ATOM 156 OD2 ASP A 11 -1.234 -9.447 1.134 1.00 2.90 O ATOM 0 H ASP A 11 -0.565 -5.010 3.132 1.00 0.96 H new ATOM 0 HA ASP A 11 -2.428 -7.168 3.725 1.00 1.15 H new ATOM 0 HB2 ASP A 11 -2.757 -6.652 1.284 1.00 1.49 H new ATOM 0 HB3 ASP A 11 -1.049 -6.941 1.018 1.00 1.49 H new ATOM 161 N CYS A 12 0.325 -6.900 4.550 1.00 1.17 N ATOM 162 CA CYS A 12 1.560 -7.447 5.106 1.00 1.51 C ATOM 163 C CYS A 12 2.148 -6.516 6.166 1.00 1.88 C ATOM 164 O CYS A 12 2.663 -6.968 7.189 1.00 2.20 O ATOM 165 CB CYS A 12 2.595 -7.693 3.997 1.00 1.32 C ATOM 166 SG CYS A 12 3.539 -6.215 3.483 1.00 1.76 S ATOM 0 H CYS A 12 0.025 -6.022 4.974 1.00 1.17 H new ATOM 0 HA CYS A 12 1.314 -8.398 5.578 1.00 1.51 H new ATOM 0 HB2 CYS A 12 3.297 -8.454 4.338 1.00 1.32 H new ATOM 0 HB3 CYS A 12 2.082 -8.100 3.125 1.00 1.32 H new ATOM 171 N GLY A 13 2.066 -5.215 5.909 1.00 2.07 N ATOM 172 CA GLY A 13 2.606 -4.237 6.834 1.00 2.67 C ATOM 173 C GLY A 13 3.649 -3.353 6.176 1.00 2.12 C ATOM 174 O GLY A 13 4.029 -3.595 5.031 1.00 1.94 O ATOM 0 H GLY A 13 1.634 -4.820 5.074 1.00 2.07 H new ATOM 0 HA2 GLY A 13 1.797 -3.618 7.221 1.00 2.67 H new ATOM 0 HA3 GLY A 13 3.050 -4.750 7.687 1.00 2.67 H new ATOM 178 N PRO A 14 4.137 -2.317 6.875 1.00 2.13 N ATOM 179 CA PRO A 14 5.144 -1.402 6.327 1.00 2.09 C ATOM 180 C PRO A 14 6.522 -2.050 6.230 1.00 2.16 C ATOM 181 O PRO A 14 7.444 -1.686 6.959 1.00 2.62 O ATOM 182 CB PRO A 14 5.158 -0.255 7.338 1.00 2.47 C ATOM 183 CG PRO A 14 4.749 -0.891 8.620 1.00 2.68 C ATOM 184 CD PRO A 14 3.750 -1.953 8.252 1.00 2.57 C ATOM 0 HA PRO A 14 4.908 -1.090 5.310 1.00 2.09 H new ATOM 0 HB2 PRO A 14 6.148 0.195 7.415 1.00 2.47 H new ATOM 0 HB3 PRO A 14 4.468 0.538 7.049 1.00 2.47 H new ATOM 0 HG2 PRO A 14 5.608 -1.324 9.133 1.00 2.68 H new ATOM 0 HG3 PRO A 14 4.309 -0.158 9.297 1.00 2.68 H new ATOM 0 HD2 PRO A 14 3.805 -2.808 8.925 1.00 2.57 H new ATOM 0 HD3 PRO A 14 2.728 -1.577 8.297 1.00 2.57 H new ATOM 192 N ASN A 15 6.654 -3.013 5.322 1.00 1.89 N ATOM 193 CA ASN A 15 7.920 -3.713 5.129 1.00 2.09 C ATOM 194 C ASN A 15 8.133 -4.072 3.659 1.00 1.59 C ATOM 195 O ASN A 15 9.171 -3.756 3.079 1.00 1.59 O ATOM 196 CB ASN A 15 7.960 -4.981 5.988 1.00 2.59 C ATOM 197 CG ASN A 15 9.243 -5.775 5.814 1.00 2.94 C ATOM 198 OD1 ASN A 15 10.359 -5.078 5.621 1.00 3.03 O flip ATOM 199 ND2 ASN A 15 9.233 -7.006 5.859 1.00 3.74 N flip ATOM 0 H ASN A 15 5.901 -3.326 4.709 1.00 1.89 H new ATOM 0 HA ASN A 15 8.724 -3.045 5.437 1.00 2.09 H new ATOM 0 HB2 ASN A 15 7.849 -4.706 7.037 1.00 2.59 H new ATOM 0 HB3 ASN A 15 7.110 -5.614 5.732 1.00 2.59 H new ATOM 0 HD21 ASN A 15 8.355 -7.504 6.009 1.00 3.74 H new ATOM 0 HD22 ASN A 15 10.102 -7.528 5.746 1.00 3.74 H new ATOM 206 N ARG A 16 7.144 -4.732 3.063 1.00 1.32 N ATOM 207 CA ARG A 16 7.230 -5.136 1.663 1.00 0.97 C ATOM 208 C ARG A 16 6.673 -4.047 0.750 1.00 1.13 C ATOM 209 O ARG A 16 5.691 -3.385 1.090 1.00 1.54 O ATOM 210 CB ARG A 16 6.465 -6.442 1.437 1.00 0.97 C ATOM 211 CG ARG A 16 6.930 -7.584 2.326 1.00 1.66 C ATOM 212 CD ARG A 16 8.377 -7.957 2.045 1.00 1.96 C ATOM 213 NE ARG A 16 8.824 -9.075 2.874 1.00 2.70 N ATOM 214 CZ ARG A 16 9.895 -9.817 2.602 1.00 3.42 C ATOM 215 NH1 ARG A 16 10.629 -9.567 1.526 1.00 3.70 N ATOM 216 NH2 ARG A 16 10.231 -10.815 3.410 1.00 4.27 N ATOM 0 H ARG A 16 6.275 -4.998 3.527 1.00 1.32 H new ATOM 0 HA ARG A 16 8.281 -5.292 1.420 1.00 0.97 H new ATOM 0 HB2 ARG A 16 5.404 -6.266 1.612 1.00 0.97 H new ATOM 0 HB3 ARG A 16 6.571 -6.739 0.394 1.00 0.97 H new ATOM 0 HG2 ARG A 16 6.824 -7.298 3.372 1.00 1.66 H new ATOM 0 HG3 ARG A 16 6.292 -8.453 2.167 1.00 1.66 H new ATOM 0 HD2 ARG A 16 8.486 -8.219 0.993 1.00 1.96 H new ATOM 0 HD3 ARG A 16 9.016 -7.093 2.226 1.00 1.96 H new ATOM 0 HE ARG A 16 8.284 -9.300 3.710 1.00 2.70 H new ATOM 0 HH11 ARG A 16 10.374 -8.802 0.901 1.00 3.70 H new ATOM 0 HH12 ARG A 16 11.449 -10.139 1.323 1.00 3.70 H new ATOM 0 HH21 ARG A 16 9.669 -11.012 4.238 1.00 4.27 H new ATOM 0 HH22 ARG A 16 11.051 -11.385 3.203 1.00 4.27 H new ATOM 230 N PRO A 17 7.293 -3.848 -0.426 1.00 1.34 N ATOM 231 CA PRO A 17 6.853 -2.837 -1.387 1.00 1.75 C ATOM 232 C PRO A 17 5.672 -3.311 -2.226 1.00 1.40 C ATOM 233 O PRO A 17 5.461 -4.512 -2.396 1.00 1.74 O ATOM 234 CB PRO A 17 8.088 -2.637 -2.260 1.00 2.56 C ATOM 235 CG PRO A 17 8.765 -3.965 -2.255 1.00 2.62 C ATOM 236 CD PRO A 17 8.475 -4.588 -0.912 1.00 1.72 C ATOM 0 HA PRO A 17 6.502 -1.927 -0.900 1.00 1.75 H new ATOM 0 HB2 PRO A 17 7.815 -2.334 -3.271 1.00 2.56 H new ATOM 0 HB3 PRO A 17 8.737 -1.859 -1.858 1.00 2.56 H new ATOM 0 HG2 PRO A 17 8.392 -4.594 -3.063 1.00 2.62 H new ATOM 0 HG3 PRO A 17 9.839 -3.854 -2.408 1.00 2.62 H new ATOM 0 HD2 PRO A 17 8.269 -5.655 -1.002 1.00 1.72 H new ATOM 0 HD3 PRO A 17 9.320 -4.483 -0.232 1.00 1.72 H new ATOM 244 N CYS A 18 4.904 -2.362 -2.749 1.00 1.44 N ATOM 245 CA CYS A 18 3.743 -2.683 -3.570 1.00 1.36 C ATOM 246 C CYS A 18 3.697 -1.804 -4.816 1.00 1.33 C ATOM 247 O CYS A 18 4.488 -0.872 -4.959 1.00 2.27 O ATOM 248 CB CYS A 18 2.460 -2.512 -2.756 1.00 2.19 C ATOM 249 SG CYS A 18 2.409 -3.527 -1.244 1.00 2.85 S ATOM 0 H CYS A 18 5.065 -1.363 -2.619 1.00 1.44 H new ATOM 0 HA CYS A 18 3.826 -3.722 -3.889 1.00 1.36 H new ATOM 0 HB2 CYS A 18 2.352 -1.463 -2.482 1.00 2.19 H new ATOM 0 HB3 CYS A 18 1.606 -2.768 -3.383 1.00 2.19 H new ATOM 254 N ARG A 19 2.767 -2.110 -5.713 1.00 0.99 N ATOM 255 CA ARG A 19 2.621 -1.353 -6.953 1.00 1.62 C ATOM 256 C ARG A 19 1.659 -0.184 -6.774 1.00 1.24 C ATOM 257 O ARG A 19 0.442 -0.353 -6.846 1.00 1.80 O ATOM 258 CB ARG A 19 2.127 -2.268 -8.075 1.00 2.73 C ATOM 259 CG ARG A 19 3.054 -3.440 -8.356 1.00 3.50 C ATOM 260 CD ARG A 19 4.435 -2.968 -8.781 1.00 4.02 C ATOM 261 NE ARG A 19 5.335 -4.086 -9.053 1.00 4.81 N ATOM 262 CZ ARG A 19 6.564 -3.945 -9.546 1.00 5.57 C ATOM 263 NH1 ARG A 19 7.042 -2.738 -9.819 1.00 5.63 N ATOM 264 NH2 ARG A 19 7.317 -5.014 -9.763 1.00 6.47 N ATOM 0 H ARG A 19 2.102 -2.876 -5.606 1.00 0.99 H new ATOM 0 HA ARG A 19 3.599 -0.952 -7.220 1.00 1.62 H new ATOM 0 HB2 ARG A 19 1.140 -2.650 -7.813 1.00 2.73 H new ATOM 0 HB3 ARG A 19 2.010 -1.681 -8.986 1.00 2.73 H new ATOM 0 HG2 ARG A 19 3.139 -4.060 -7.464 1.00 3.50 H new ATOM 0 HG3 ARG A 19 2.625 -4.065 -9.139 1.00 3.50 H new ATOM 0 HD2 ARG A 19 4.348 -2.348 -9.673 1.00 4.02 H new ATOM 0 HD3 ARG A 19 4.861 -2.342 -7.997 1.00 4.02 H new ATOM 0 HE ARG A 19 5.003 -5.030 -8.854 1.00 4.81 H new ATOM 0 HH11 ARG A 19 6.467 -1.912 -9.651 1.00 5.63 H new ATOM 0 HH12 ARG A 19 7.984 -2.636 -10.196 1.00 5.63 H new ATOM 0 HH21 ARG A 19 6.955 -5.944 -9.552 1.00 6.47 H new ATOM 0 HH22 ARG A 19 8.258 -4.907 -10.141 1.00 6.47 H new ATOM 278 N ASP A 20 2.214 1.001 -6.543 1.00 0.93 N ATOM 279 CA ASP A 20 1.407 2.201 -6.359 1.00 1.08 C ATOM 280 C ASP A 20 1.512 3.115 -7.576 1.00 0.84 C ATOM 281 O ASP A 20 2.547 3.737 -7.809 1.00 1.04 O ATOM 282 CB ASP A 20 1.852 2.953 -5.103 1.00 2.00 C ATOM 283 CG ASP A 20 3.303 3.387 -5.174 1.00 2.82 C ATOM 284 OD1 ASP A 20 3.564 4.504 -5.667 1.00 3.46 O ATOM 285 OD2 ASP A 20 4.177 2.609 -4.737 1.00 3.19 O ATOM 0 H ASP A 20 3.220 1.156 -6.479 1.00 0.93 H new ATOM 0 HA ASP A 20 0.367 1.896 -6.242 1.00 1.08 H new ATOM 0 HB2 ASP A 20 1.220 3.830 -4.964 1.00 2.00 H new ATOM 0 HB3 ASP A 20 1.708 2.315 -4.231 1.00 2.00 H new ATOM 290 N THR A 21 0.432 3.189 -8.349 1.00 0.99 N ATOM 291 CA THR A 21 0.406 4.023 -9.544 1.00 1.20 C ATOM 292 C THR A 21 -0.438 5.276 -9.329 1.00 1.03 C ATOM 293 O THR A 21 -0.221 6.299 -9.978 1.00 1.48 O ATOM 294 CB THR A 21 -0.145 3.247 -10.757 1.00 1.78 C ATOM 295 OG1 THR A 21 0.607 2.043 -10.950 1.00 2.48 O ATOM 296 CG2 THR A 21 -0.083 4.094 -12.019 1.00 2.19 C ATOM 0 H THR A 21 -0.435 2.682 -8.169 1.00 0.99 H new ATOM 0 HA THR A 21 1.436 4.317 -9.745 1.00 1.20 H new ATOM 0 HB THR A 21 -1.187 2.999 -10.556 1.00 1.78 H new ATOM 0 HG1 THR A 21 0.250 1.555 -11.721 1.00 2.48 H new ATOM 0 HG21 THR A 21 -0.477 3.523 -12.860 1.00 2.19 H new ATOM 0 HG22 THR A 21 -0.679 4.996 -11.881 1.00 2.19 H new ATOM 0 HG23 THR A 21 0.952 4.370 -12.221 1.00 2.19 H new ATOM 304 N GLY A 22 -1.401 5.191 -8.415 1.00 0.81 N ATOM 305 CA GLY A 22 -2.261 6.327 -8.139 1.00 0.92 C ATOM 306 C GLY A 22 -2.314 6.673 -6.665 1.00 0.88 C ATOM 307 O GLY A 22 -2.109 5.811 -5.810 1.00 1.14 O ATOM 0 H GLY A 22 -1.600 4.357 -7.862 1.00 0.81 H new ATOM 0 HA2 GLY A 22 -1.905 7.192 -8.699 1.00 0.92 H new ATOM 0 HA3 GLY A 22 -3.268 6.110 -8.494 1.00 0.92 H new ATOM 311 N PHE A 23 -2.589 7.940 -6.367 1.00 1.07 N ATOM 312 CA PHE A 23 -2.671 8.406 -4.977 1.00 1.36 C ATOM 313 C PHE A 23 -3.553 7.481 -4.142 1.00 1.25 C ATOM 314 O PHE A 23 -4.751 7.354 -4.396 1.00 1.95 O ATOM 315 CB PHE A 23 -3.222 9.835 -4.916 1.00 1.93 C ATOM 316 CG PHE A 23 -2.995 10.609 -6.180 1.00 2.13 C ATOM 317 CD1 PHE A 23 -1.768 11.196 -6.437 1.00 2.21 C ATOM 318 CD2 PHE A 23 -4.002 10.719 -7.123 1.00 2.69 C ATOM 319 CE1 PHE A 23 -1.551 11.880 -7.615 1.00 2.67 C ATOM 320 CE2 PHE A 23 -3.792 11.406 -8.300 1.00 3.30 C ATOM 321 CZ PHE A 23 -2.564 11.984 -8.546 1.00 3.20 C ATOM 0 H PHE A 23 -2.759 8.664 -7.065 1.00 1.07 H new ATOM 0 HA PHE A 23 -1.662 8.396 -4.565 1.00 1.36 H new ATOM 0 HB2 PHE A 23 -4.291 9.797 -4.708 1.00 1.93 H new ATOM 0 HB3 PHE A 23 -2.754 10.363 -4.085 1.00 1.93 H new ATOM 0 HD1 PHE A 23 -0.974 11.118 -5.709 1.00 2.21 H new ATOM 0 HD2 PHE A 23 -4.962 10.262 -6.935 1.00 2.69 H new ATOM 0 HE1 PHE A 23 -0.590 12.333 -7.808 1.00 2.67 H new ATOM 0 HE2 PHE A 23 -4.586 11.491 -9.027 1.00 3.30 H new ATOM 0 HZ PHE A 23 -2.395 12.519 -9.469 1.00 3.20 H new HETATM 331 N SME A 24 -2.953 6.835 -3.147 1.00 0.96 N HETATM 332 CA SME A 24 -3.684 5.921 -2.277 1.00 1.11 C HETATM 333 CB SME A 24 -4.813 6.661 -1.556 1.00 1.40 C HETATM 334 CG SME A 24 -4.324 7.760 -0.628 1.00 2.37 C HETATM 335 S SME A 24 -5.673 8.597 0.231 1.00 2.88 S HETATM 336 OE SME A 24 -6.526 9.239 -0.711 1.00 3.85 O HETATM 337 CE SME A 24 -4.827 9.767 1.283 1.00 3.50 C HETATM 338 C SME A 24 -4.253 4.753 -3.077 1.00 0.98 C HETATM 339 O SME A 24 -5.453 4.479 -3.034 1.00 1.11 O HETATM 0 HG3 SME A 24 -3.641 7.333 0.106 1.00 2.37 H new HETATM 0 HG2 SME A 24 -3.757 8.491 -1.204 1.00 2.37 H new HETATM 0 HE3 SME A 24 -5.559 10.336 1.857 1.00 3.50 H new HETATM 0 HE2 SME A 24 -4.167 9.232 1.966 1.00 3.50 H new HETATM 0 HE1 SME A 24 -4.238 10.448 0.669 1.00 3.50 H new HETATM 0 HB3 SME A 24 -5.484 7.095 -2.298 1.00 1.40 H new HETATM 0 HB2 SME A 24 -5.397 5.943 -0.980 1.00 1.40 H new HETATM 0 HA SME A 24 -2.989 5.528 -1.536 1.00 1.11 H new ATOM 349 N SER A 25 -3.381 4.066 -3.805 1.00 0.83 N ATOM 350 CA SER A 25 -3.786 2.930 -4.621 1.00 0.83 C ATOM 351 C SER A 25 -2.641 1.933 -4.741 1.00 0.74 C ATOM 352 O SER A 25 -2.146 1.664 -5.836 1.00 1.06 O ATOM 353 CB SER A 25 -4.225 3.400 -6.009 1.00 0.96 C ATOM 354 OG SER A 25 -5.315 4.302 -5.920 1.00 1.72 O ATOM 0 H SER A 25 -2.384 4.278 -3.846 1.00 0.83 H new ATOM 0 HA SER A 25 -4.630 2.438 -4.137 1.00 0.83 H new ATOM 0 HB2 SER A 25 -3.389 3.884 -6.514 1.00 0.96 H new ATOM 0 HB3 SER A 25 -4.509 2.540 -6.615 1.00 0.96 H new ATOM 0 HG SER A 25 -5.576 4.589 -6.820 1.00 1.72 H new ATOM 360 N CYS A 26 -2.226 1.388 -3.606 1.00 0.57 N ATOM 361 CA CYS A 26 -1.129 0.430 -3.573 1.00 0.56 C ATOM 362 C CYS A 26 -1.638 -0.998 -3.738 1.00 0.52 C ATOM 363 O CYS A 26 -2.366 -1.511 -2.888 1.00 0.76 O ATOM 364 CB CYS A 26 -0.362 0.563 -2.258 1.00 0.82 C ATOM 365 SG CYS A 26 0.343 2.219 -1.974 1.00 1.98 S ATOM 0 H CYS A 26 -2.633 1.593 -2.694 1.00 0.57 H new ATOM 0 HA CYS A 26 -0.461 0.649 -4.406 1.00 0.56 H new ATOM 0 HB2 CYS A 26 -1.031 0.318 -1.433 1.00 0.82 H new ATOM 0 HB3 CYS A 26 0.444 -0.171 -2.244 1.00 0.82 H new ATOM 370 N ASP A 27 -1.248 -1.632 -4.839 1.00 0.57 N ATOM 371 CA ASP A 27 -1.657 -3.003 -5.119 1.00 0.82 C ATOM 372 C ASP A 27 -0.510 -3.968 -4.844 1.00 1.04 C ATOM 373 O ASP A 27 0.501 -3.963 -5.545 1.00 1.17 O ATOM 374 CB ASP A 27 -2.115 -3.135 -6.573 1.00 1.01 C ATOM 375 CG ASP A 27 -3.288 -2.230 -6.895 1.00 1.35 C ATOM 376 OD1 ASP A 27 -3.051 -1.076 -7.310 1.00 1.82 O ATOM 377 OD2 ASP A 27 -4.443 -2.676 -6.731 1.00 2.01 O ATOM 0 H ASP A 27 -0.648 -1.217 -5.552 1.00 0.57 H new ATOM 0 HA ASP A 27 -2.490 -3.254 -4.463 1.00 0.82 H new ATOM 0 HB2 ASP A 27 -1.283 -2.897 -7.236 1.00 1.01 H new ATOM 0 HB3 ASP A 27 -2.394 -4.170 -6.771 1.00 1.01 H new ATOM 382 N CYS A 28 -0.675 -4.795 -3.818 1.00 1.41 N ATOM 383 CA CYS A 28 0.351 -5.760 -3.444 1.00 1.76 C ATOM 384 C CYS A 28 0.009 -7.151 -3.967 1.00 2.29 C ATOM 385 O CYS A 28 -0.662 -7.910 -3.236 1.00 2.84 O ATOM 386 CB CYS A 28 0.509 -5.798 -1.923 1.00 2.09 C ATOM 387 SG CYS A 28 0.482 -4.155 -1.132 1.00 2.38 S ATOM 388 OXT CYS A 28 0.414 -7.471 -5.105 1.00 2.62 O ATOM 0 H CYS A 28 -1.509 -4.816 -3.231 1.00 1.41 H new ATOM 0 HA CYS A 28 1.293 -5.446 -3.895 1.00 1.76 H new ATOM 0 HB2 CYS A 28 -0.291 -6.406 -1.500 1.00 2.09 H new ATOM 0 HB3 CYS A 28 1.449 -6.292 -1.678 1.00 2.09 H new TER 393 CYS A 28