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+ -136:sc= 0.688 (180deg=0.0682) USER MOD Single : A 15 ASN : amide:sc= 0 K(o=0,f=-0.66) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 SME CE :methyl -163:sc= -0.151 (180deg=-0.517) USER MOD Single : A 25 SER OG : rot 180:sc=-0.00328 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -8.900 0.560 -0.227 1.00 1.91 N ATOM 2 CA PHE A 1 -8.033 1.010 0.891 1.00 1.58 C ATOM 3 C PHE A 1 -6.914 1.914 0.385 1.00 1.22 C ATOM 4 O PHE A 1 -6.224 1.588 -0.582 1.00 1.22 O ATOM 5 CB PHE A 1 -7.438 -0.199 1.616 1.00 1.51 C ATOM 6 CG PHE A 1 -6.790 -1.193 0.696 1.00 1.21 C ATOM 7 CD1 PHE A 1 -5.508 -0.980 0.217 1.00 0.98 C ATOM 8 CD2 PHE A 1 -7.464 -2.340 0.309 1.00 1.63 C ATOM 9 CE1 PHE A 1 -4.909 -1.894 -0.629 1.00 1.21 C ATOM 10 CE2 PHE A 1 -6.871 -3.258 -0.537 1.00 1.89 C ATOM 11 CZ PHE A 1 -5.591 -3.034 -1.007 1.00 1.67 C ATOM 0 H1 PHE A 1 -9.898 0.634 0.056 1.00 1.91 H new ATOM 0 H2 PHE A 1 -8.731 1.159 -1.060 1.00 1.91 H new ATOM 0 H3 PHE A 1 -8.679 -0.429 -0.462 1.00 1.91 H new ATOM 0 HA PHE A 1 -8.647 1.581 1.588 1.00 1.58 H new ATOM 0 HB2 PHE A 1 -6.700 0.149 2.339 1.00 1.51 H new ATOM 0 HB3 PHE A 1 -8.226 -0.698 2.179 1.00 1.51 H new ATOM 0 HD1 PHE A 1 -4.970 -0.090 0.508 1.00 0.98 H new ATOM 0 HD2 PHE A 1 -8.465 -2.519 0.673 1.00 1.63 H new ATOM 0 HE1 PHE A 1 -3.908 -1.717 -0.994 1.00 1.21 H new ATOM 0 HE2 PHE A 1 -7.407 -4.149 -0.830 1.00 1.89 H new ATOM 0 HZ PHE A 1 -5.125 -3.749 -1.669 1.00 1.67 H new ATOM 23 N PHE A 2 -6.742 3.055 1.046 1.00 1.12 N ATOM 24 CA PHE A 2 -5.713 4.017 0.668 1.00 0.89 C ATOM 25 C PHE A 2 -4.402 3.736 1.397 1.00 0.68 C ATOM 26 O PHE A 2 -4.398 3.432 2.589 1.00 0.76 O ATOM 27 CB PHE A 2 -6.189 5.438 0.979 1.00 1.09 C ATOM 28 CG PHE A 2 -6.521 5.653 2.429 1.00 1.83 C ATOM 29 CD1 PHE A 2 -5.543 6.051 3.326 1.00 2.76 C ATOM 30 CD2 PHE A 2 -7.812 5.459 2.893 1.00 2.03 C ATOM 31 CE1 PHE A 2 -5.846 6.251 4.660 1.00 3.82 C ATOM 32 CE2 PHE A 2 -8.120 5.656 4.226 1.00 2.97 C ATOM 33 CZ PHE A 2 -7.137 6.053 5.110 1.00 3.88 C ATOM 0 H PHE A 2 -7.305 3.336 1.849 1.00 1.12 H new ATOM 0 HA PHE A 2 -5.534 3.920 -0.403 1.00 0.89 H new ATOM 0 HB2 PHE A 2 -5.415 6.146 0.683 1.00 1.09 H new ATOM 0 HB3 PHE A 2 -7.070 5.658 0.376 1.00 1.09 H new ATOM 0 HD1 PHE A 2 -4.532 6.207 2.979 1.00 2.76 H new ATOM 0 HD2 PHE A 2 -8.586 5.151 2.206 1.00 2.03 H new ATOM 0 HE1 PHE A 2 -5.075 6.562 5.349 1.00 3.82 H new ATOM 0 HE2 PHE A 2 -9.130 5.499 4.576 1.00 2.97 H new ATOM 0 HZ PHE A 2 -7.377 6.209 6.152 1.00 3.88 H new ATOM 43 N CYS A 3 -3.289 3.840 0.674 1.00 0.57 N ATOM 44 CA CYS A 3 -1.974 3.602 1.261 1.00 0.57 C ATOM 45 C CYS A 3 -1.246 4.922 1.517 1.00 0.61 C ATOM 46 O CYS A 3 -1.106 5.743 0.609 1.00 0.99 O ATOM 47 CB CYS A 3 -1.129 2.705 0.351 1.00 0.93 C ATOM 48 SG CYS A 3 -0.608 3.491 -1.209 1.00 1.70 S ATOM 0 H CYS A 3 -3.272 4.087 -0.316 1.00 0.57 H new ATOM 0 HA CYS A 3 -2.120 3.095 2.215 1.00 0.57 H new ATOM 0 HB2 CYS A 3 -0.241 2.387 0.898 1.00 0.93 H new ATOM 0 HB3 CYS A 3 -1.699 1.805 0.118 1.00 0.93 H new ATOM 53 N PRO A 4 -0.771 5.147 2.756 1.00 0.70 N ATOM 54 CA PRO A 4 -0.060 6.373 3.116 1.00 1.04 C ATOM 55 C PRO A 4 1.415 6.323 2.732 1.00 1.10 C ATOM 56 O PRO A 4 2.055 7.359 2.552 1.00 1.34 O ATOM 57 CB PRO A 4 -0.219 6.422 4.631 1.00 1.45 C ATOM 58 CG PRO A 4 -0.263 4.991 5.050 1.00 1.44 C ATOM 59 CD PRO A 4 -0.891 4.228 3.907 1.00 0.96 C ATOM 0 HA PRO A 4 -0.453 7.248 2.599 1.00 1.04 H new ATOM 0 HB2 PRO A 4 0.613 6.947 5.100 1.00 1.45 H new ATOM 0 HB3 PRO A 4 -1.130 6.947 4.917 1.00 1.45 H new ATOM 0 HG2 PRO A 4 0.739 4.618 5.261 1.00 1.44 H new ATOM 0 HG3 PRO A 4 -0.847 4.872 5.963 1.00 1.44 H new ATOM 0 HD2 PRO A 4 -0.373 3.287 3.722 1.00 0.96 H new ATOM 0 HD3 PRO A 4 -1.932 3.983 4.115 1.00 0.96 H new ATOM 67 N PHE A 5 1.950 5.112 2.611 1.00 1.14 N ATOM 68 CA PHE A 5 3.351 4.928 2.250 1.00 1.43 C ATOM 69 C PHE A 5 3.504 3.768 1.272 1.00 1.59 C ATOM 70 O PHE A 5 4.039 3.933 0.175 1.00 1.55 O ATOM 71 CB PHE A 5 4.192 4.667 3.501 1.00 1.70 C ATOM 72 CG PHE A 5 3.857 5.575 4.650 1.00 1.84 C ATOM 73 CD1 PHE A 5 4.281 6.894 4.656 1.00 1.96 C ATOM 74 CD2 PHE A 5 3.113 5.109 5.722 1.00 2.16 C ATOM 75 CE1 PHE A 5 3.970 7.731 5.710 1.00 2.35 C ATOM 76 CE2 PHE A 5 2.799 5.941 6.779 1.00 2.54 C ATOM 77 CZ PHE A 5 3.227 7.254 6.773 1.00 2.60 C ATOM 0 H PHE A 5 1.435 4.244 2.758 1.00 1.14 H new ATOM 0 HA PHE A 5 3.703 5.841 1.769 1.00 1.43 H new ATOM 0 HB2 PHE A 5 4.052 3.632 3.814 1.00 1.70 H new ATOM 0 HB3 PHE A 5 5.246 4.785 3.251 1.00 1.70 H new ATOM 0 HD1 PHE A 5 4.861 7.272 3.827 1.00 1.96 H new ATOM 0 HD2 PHE A 5 2.775 4.083 5.731 1.00 2.16 H new ATOM 0 HE1 PHE A 5 4.307 8.757 5.703 1.00 2.35 H new ATOM 0 HE2 PHE A 5 2.219 5.565 7.609 1.00 2.54 H new ATOM 0 HZ PHE A 5 2.981 7.907 7.598 1.00 2.60 H new ATOM 87 N GLY A 6 3.029 2.597 1.679 1.00 2.04 N ATOM 88 CA GLY A 6 3.117 1.421 0.834 1.00 2.45 C ATOM 89 C GLY A 6 2.165 0.326 1.273 1.00 2.10 C ATOM 90 O GLY A 6 0.960 0.409 1.039 1.00 1.85 O ATOM 0 H GLY A 6 2.583 2.441 2.583 1.00 2.04 H new ATOM 0 HA2 GLY A 6 2.897 1.699 -0.197 1.00 2.45 H new ATOM 0 HA3 GLY A 6 4.138 1.040 0.850 1.00 2.45 H new ATOM 94 N CYS A 7 2.708 -0.704 1.913 1.00 2.17 N ATOM 95 CA CYS A 7 1.903 -1.822 2.393 1.00 1.90 C ATOM 96 C CYS A 7 1.419 -1.571 3.822 1.00 1.77 C ATOM 97 O CYS A 7 1.381 -2.484 4.644 1.00 1.94 O ATOM 98 CB CYS A 7 2.713 -3.121 2.325 1.00 2.12 C ATOM 99 SG CYS A 7 1.785 -4.615 2.804 1.00 2.20 S ATOM 0 H CYS A 7 3.705 -0.788 2.112 1.00 2.17 H new ATOM 0 HA CYS A 7 1.028 -1.917 1.750 1.00 1.90 H new ATOM 0 HB2 CYS A 7 3.085 -3.250 1.309 1.00 2.12 H new ATOM 0 HB3 CYS A 7 3.584 -3.026 2.974 1.00 2.12 H new ATOM 104 N ALA A 8 1.044 -0.327 4.111 1.00 2.01 N ATOM 105 CA ALA A 8 0.569 0.044 5.442 1.00 2.15 C ATOM 106 C ALA A 8 -0.454 -0.957 5.971 1.00 1.86 C ATOM 107 O ALA A 8 -0.249 -1.576 7.015 1.00 2.17 O ATOM 108 CB ALA A 8 -0.029 1.443 5.413 1.00 2.55 C ATOM 0 H ALA A 8 1.060 0.442 3.441 1.00 2.01 H new ATOM 0 HA ALA A 8 1.424 0.033 6.118 1.00 2.15 H new ATOM 0 HB1 ALA A 8 -0.380 1.709 6.410 1.00 2.55 H new ATOM 0 HB2 ALA A 8 0.730 2.157 5.093 1.00 2.55 H new ATOM 0 HB3 ALA A 8 -0.866 1.466 4.715 1.00 2.55 H new ATOM 114 N LEU A 9 -1.555 -1.113 5.243 1.00 1.84 N ATOM 115 CA LEU A 9 -2.609 -2.040 5.639 1.00 1.78 C ATOM 116 C LEU A 9 -3.147 -2.797 4.429 1.00 1.36 C ATOM 117 O LEU A 9 -4.356 -2.853 4.205 1.00 1.51 O ATOM 118 CB LEU A 9 -3.747 -1.284 6.330 1.00 2.26 C ATOM 119 CG LEU A 9 -3.355 -0.555 7.617 1.00 2.99 C ATOM 120 CD1 LEU A 9 -4.530 0.249 8.153 1.00 3.77 C ATOM 121 CD2 LEU A 9 -2.864 -1.545 8.661 1.00 3.11 C ATOM 0 H LEU A 9 -1.740 -0.609 4.376 1.00 1.84 H new ATOM 0 HA LEU A 9 -2.184 -2.761 6.337 1.00 1.78 H new ATOM 0 HB2 LEU A 9 -4.157 -0.557 5.629 1.00 2.26 H new ATOM 0 HB3 LEU A 9 -4.545 -1.990 6.560 1.00 2.26 H new ATOM 0 HG LEU A 9 -2.543 0.135 7.389 1.00 2.99 H new ATOM 0 HD11 LEU A 9 -4.233 0.761 9.068 1.00 3.77 H new ATOM 0 HD12 LEU A 9 -4.837 0.984 7.409 1.00 3.77 H new ATOM 0 HD13 LEU A 9 -5.363 -0.421 8.366 1.00 3.77 H new ATOM 0 HD21 LEU A 9 -2.589 -1.009 9.570 1.00 3.11 H new ATOM 0 HD22 LEU A 9 -3.656 -2.259 8.886 1.00 3.11 H new ATOM 0 HD23 LEU A 9 -1.994 -2.077 8.277 1.00 3.11 H new ATOM 133 N VAL A 10 -2.241 -3.380 3.650 1.00 1.09 N ATOM 134 CA VAL A 10 -2.631 -4.129 2.462 1.00 0.95 C ATOM 135 C VAL A 10 -2.564 -5.641 2.704 1.00 0.86 C ATOM 136 O VAL A 10 -3.558 -6.252 3.098 1.00 1.06 O ATOM 137 CB VAL A 10 -1.758 -3.742 1.247 1.00 1.26 C ATOM 138 CG1 VAL A 10 -2.170 -4.528 0.010 1.00 1.65 C ATOM 139 CG2 VAL A 10 -1.849 -2.246 0.988 1.00 1.63 C ATOM 0 H VAL A 10 -1.236 -3.348 3.820 1.00 1.09 H new ATOM 0 HA VAL A 10 -3.666 -3.867 2.241 1.00 0.95 H new ATOM 0 HB VAL A 10 -0.722 -3.993 1.474 1.00 1.26 H new ATOM 0 HG11 VAL A 10 -1.541 -4.238 -0.832 1.00 1.65 H new ATOM 0 HG12 VAL A 10 -2.052 -5.595 0.201 1.00 1.65 H new ATOM 0 HG13 VAL A 10 -3.213 -4.315 -0.226 1.00 1.65 H new ATOM 0 HG21 VAL A 10 -1.229 -1.987 0.130 1.00 1.63 H new ATOM 0 HG22 VAL A 10 -2.885 -1.975 0.783 1.00 1.63 H new ATOM 0 HG23 VAL A 10 -1.498 -1.703 1.866 1.00 1.63 H new ATOM 149 N ASP A 11 -1.399 -6.243 2.471 1.00 0.96 N ATOM 150 CA ASP A 11 -1.231 -7.679 2.668 1.00 1.15 C ATOM 151 C ASP A 11 0.206 -8.012 3.048 1.00 1.38 C ATOM 152 O ASP A 11 0.754 -9.025 2.612 1.00 1.99 O ATOM 153 CB ASP A 11 -1.617 -8.437 1.400 1.00 1.49 C ATOM 154 CG ASP A 11 -3.081 -8.263 1.043 1.00 2.11 C ATOM 155 OD1 ASP A 11 -3.913 -9.043 1.552 1.00 2.07 O ATOM 156 OD2 ASP A 11 -3.395 -7.346 0.254 1.00 2.90 O ATOM 0 H ASP A 11 -0.561 -5.760 2.147 1.00 0.96 H new ATOM 0 HA ASP A 11 -1.886 -7.985 3.483 1.00 1.15 H new ATOM 0 HB2 ASP A 11 -1.000 -8.090 0.571 1.00 1.49 H new ATOM 0 HB3 ASP A 11 -1.403 -9.497 1.535 1.00 1.49 H new ATOM 161 N CYS A 12 0.812 -7.160 3.863 1.00 1.17 N ATOM 162 CA CYS A 12 2.195 -7.371 4.282 1.00 1.51 C ATOM 163 C CYS A 12 2.667 -6.314 5.280 1.00 1.88 C ATOM 164 O CYS A 12 3.869 -6.105 5.443 1.00 2.20 O ATOM 165 CB CYS A 12 3.117 -7.368 3.057 1.00 1.32 C ATOM 166 SG CYS A 12 2.703 -6.117 1.787 1.00 1.76 S ATOM 0 H CYS A 12 0.374 -6.322 4.246 1.00 1.17 H new ATOM 0 HA CYS A 12 2.238 -8.339 4.782 1.00 1.51 H new ATOM 0 HB2 CYS A 12 4.141 -7.201 3.391 1.00 1.32 H new ATOM 0 HB3 CYS A 12 3.089 -8.356 2.597 1.00 1.32 H new ATOM 171 N GLY A 13 1.726 -5.654 5.953 1.00 2.07 N ATOM 172 CA GLY A 13 2.088 -4.627 6.917 1.00 2.67 C ATOM 173 C GLY A 13 3.105 -3.642 6.364 1.00 2.12 C ATOM 174 O GLY A 13 3.459 -3.709 5.187 1.00 1.94 O ATOM 0 H GLY A 13 0.724 -5.811 5.849 1.00 2.07 H new ATOM 0 HA2 GLY A 13 1.192 -4.086 7.221 1.00 2.67 H new ATOM 0 HA3 GLY A 13 2.494 -5.100 7.811 1.00 2.67 H new ATOM 178 N PRO A 14 3.592 -2.705 7.193 1.00 2.13 N ATOM 179 CA PRO A 14 4.577 -1.711 6.762 1.00 2.09 C ATOM 180 C PRO A 14 5.981 -2.299 6.655 1.00 2.16 C ATOM 181 O PRO A 14 6.908 -1.849 7.329 1.00 2.62 O ATOM 182 CB PRO A 14 4.515 -0.662 7.871 1.00 2.47 C ATOM 183 CG PRO A 14 4.122 -1.427 9.087 1.00 2.68 C ATOM 184 CD PRO A 14 3.219 -2.536 8.611 1.00 2.57 C ATOM 0 HA PRO A 14 4.361 -1.316 5.769 1.00 2.09 H new ATOM 0 HB2 PRO A 14 5.478 -0.170 8.006 1.00 2.47 H new ATOM 0 HB3 PRO A 14 3.788 0.117 7.640 1.00 2.47 H new ATOM 0 HG2 PRO A 14 4.999 -1.829 9.594 1.00 2.68 H new ATOM 0 HG3 PRO A 14 3.607 -0.785 9.802 1.00 2.68 H new ATOM 0 HD2 PRO A 14 3.377 -3.453 9.179 1.00 2.57 H new ATOM 0 HD3 PRO A 14 2.167 -2.271 8.720 1.00 2.57 H new ATOM 192 N ASN A 15 6.132 -3.310 5.803 1.00 1.89 N ATOM 193 CA ASN A 15 7.424 -3.961 5.612 1.00 2.09 C ATOM 194 C ASN A 15 7.715 -4.186 4.129 1.00 1.59 C ATOM 195 O ASN A 15 8.741 -3.740 3.615 1.00 1.59 O ATOM 196 CB ASN A 15 7.459 -5.295 6.359 1.00 2.59 C ATOM 197 CG ASN A 15 8.801 -5.991 6.242 1.00 2.94 C ATOM 198 OD1 ASN A 15 9.841 -5.343 6.120 1.00 3.03 O ATOM 199 ND2 ASN A 15 8.785 -7.318 6.279 1.00 3.74 N ATOM 0 H ASN A 15 5.377 -3.695 5.235 1.00 1.89 H new ATOM 0 HA ASN A 15 8.194 -3.304 6.015 1.00 2.09 H new ATOM 0 HB2 ASN A 15 7.232 -5.124 7.411 1.00 2.59 H new ATOM 0 HB3 ASN A 15 6.679 -5.948 5.967 1.00 2.59 H new ATOM 0 HD21 ASN A 15 9.658 -7.841 6.205 1.00 3.74 H new ATOM 0 HD22 ASN A 15 7.900 -7.815 6.381 1.00 3.74 H new ATOM 206 N ARG A 16 6.808 -4.879 3.447 1.00 1.32 N ATOM 207 CA ARG A 16 6.975 -5.161 2.025 1.00 0.97 C ATOM 208 C ARG A 16 6.358 -4.052 1.175 1.00 1.13 C ATOM 209 O ARG A 16 5.240 -3.612 1.439 1.00 1.54 O ATOM 210 CB ARG A 16 6.339 -6.508 1.671 1.00 0.97 C ATOM 211 CG ARG A 16 6.978 -7.689 2.383 1.00 1.66 C ATOM 212 CD ARG A 16 8.445 -7.836 2.011 1.00 1.96 C ATOM 213 NE ARG A 16 8.626 -8.055 0.578 1.00 2.70 N ATOM 214 CZ ARG A 16 8.628 -9.257 0.003 1.00 3.42 C ATOM 215 NH1 ARG A 16 8.440 -10.352 0.728 1.00 3.70 N ATOM 216 NH2 ARG A 16 8.812 -9.362 -1.306 1.00 4.27 N ATOM 0 H ARG A 16 5.952 -5.255 3.855 1.00 1.32 H new ATOM 0 HA ARG A 16 8.043 -5.206 1.811 1.00 0.97 H new ATOM 0 HB2 ARG A 16 5.278 -6.476 1.919 1.00 0.97 H new ATOM 0 HB3 ARG A 16 6.410 -6.662 0.594 1.00 0.97 H new ATOM 0 HG2 ARG A 16 6.886 -7.558 3.461 1.00 1.66 H new ATOM 0 HG3 ARG A 16 6.443 -8.603 2.126 1.00 1.66 H new ATOM 0 HD2 ARG A 16 8.987 -6.940 2.312 1.00 1.96 H new ATOM 0 HD3 ARG A 16 8.877 -8.671 2.563 1.00 1.96 H new ATOM 0 HE ARG A 16 8.759 -7.238 -0.018 1.00 2.70 H new ATOM 0 HH11 ARG A 16 8.292 -10.278 1.735 1.00 3.70 H new ATOM 0 HH12 ARG A 16 8.443 -11.268 0.279 1.00 3.70 H new ATOM 0 HH21 ARG A 16 8.952 -8.524 -1.870 1.00 4.27 H new ATOM 0 HH22 ARG A 16 8.814 -10.281 -1.749 1.00 4.27 H new ATOM 230 N PRO A 17 7.080 -3.583 0.141 1.00 1.34 N ATOM 231 CA PRO A 17 6.596 -2.520 -0.742 1.00 1.75 C ATOM 232 C PRO A 17 5.652 -3.038 -1.822 1.00 1.40 C ATOM 233 O PRO A 17 5.788 -4.169 -2.290 1.00 1.74 O ATOM 234 CB PRO A 17 7.884 -1.993 -1.367 1.00 2.56 C ATOM 235 CG PRO A 17 8.776 -3.184 -1.437 1.00 2.62 C ATOM 236 CD PRO A 17 8.428 -4.047 -0.249 1.00 1.72 C ATOM 0 HA PRO A 17 6.016 -1.769 -0.205 1.00 1.75 H new ATOM 0 HB2 PRO A 17 7.703 -1.574 -2.357 1.00 2.56 H new ATOM 0 HB3 PRO A 17 8.325 -1.201 -0.761 1.00 2.56 H new ATOM 0 HG2 PRO A 17 8.625 -3.728 -2.370 1.00 2.62 H new ATOM 0 HG3 PRO A 17 9.824 -2.887 -1.407 1.00 2.62 H new ATOM 0 HD2 PRO A 17 8.427 -5.105 -0.510 1.00 1.72 H new ATOM 0 HD3 PRO A 17 9.145 -3.919 0.562 1.00 1.72 H new ATOM 244 N CYS A 18 4.697 -2.200 -2.215 1.00 1.44 N ATOM 245 CA CYS A 18 3.727 -2.566 -3.242 1.00 1.36 C ATOM 246 C CYS A 18 3.774 -1.582 -4.408 1.00 1.33 C ATOM 247 O CYS A 18 4.405 -0.529 -4.319 1.00 2.27 O ATOM 248 CB CYS A 18 2.316 -2.600 -2.653 1.00 2.19 C ATOM 249 SG CYS A 18 2.094 -3.805 -1.303 1.00 2.85 S ATOM 0 H CYS A 18 4.574 -1.261 -1.837 1.00 1.44 H new ATOM 0 HA CYS A 18 3.985 -3.558 -3.611 1.00 1.36 H new ATOM 0 HB2 CYS A 18 2.066 -1.606 -2.282 1.00 2.19 H new ATOM 0 HB3 CYS A 18 1.608 -2.830 -3.449 1.00 2.19 H new ATOM 254 N ARG A 19 3.103 -1.934 -5.500 1.00 0.99 N ATOM 255 CA ARG A 19 3.063 -1.082 -6.684 1.00 1.62 C ATOM 256 C ARG A 19 1.772 -0.268 -6.729 1.00 1.24 C ATOM 257 O ARG A 19 0.675 -0.821 -6.670 1.00 1.80 O ATOM 258 CB ARG A 19 3.186 -1.925 -7.955 1.00 2.73 C ATOM 259 CG ARG A 19 4.620 -2.161 -8.407 1.00 3.50 C ATOM 260 CD ARG A 19 5.409 -2.973 -7.392 1.00 4.02 C ATOM 261 NE ARG A 19 5.977 -2.134 -6.338 1.00 4.81 N ATOM 262 CZ ARG A 19 7.058 -2.460 -5.631 1.00 5.57 C ATOM 263 NH1 ARG A 19 7.681 -3.613 -5.846 1.00 5.63 N ATOM 264 NH2 ARG A 19 7.517 -1.631 -4.704 1.00 6.47 N ATOM 0 H ARG A 19 2.579 -2.804 -5.590 1.00 0.99 H new ATOM 0 HA ARG A 19 3.907 -0.394 -6.628 1.00 1.62 H new ATOM 0 HB2 ARG A 19 2.706 -2.889 -7.787 1.00 2.73 H new ATOM 0 HB3 ARG A 19 2.639 -1.433 -8.759 1.00 2.73 H new ATOM 0 HG2 ARG A 19 4.618 -2.681 -9.365 1.00 3.50 H new ATOM 0 HG3 ARG A 19 5.113 -1.202 -8.566 1.00 3.50 H new ATOM 0 HD2 ARG A 19 4.758 -3.725 -6.945 1.00 4.02 H new ATOM 0 HD3 ARG A 19 6.211 -3.508 -7.901 1.00 4.02 H new ATOM 0 HE ARG A 19 5.518 -1.247 -6.132 1.00 4.81 H new ATOM 0 HH11 ARG A 19 7.332 -4.256 -6.557 1.00 5.63 H new ATOM 0 HH12 ARG A 19 8.508 -3.855 -5.300 1.00 5.63 H new ATOM 0 HH21 ARG A 19 7.043 -0.744 -4.533 1.00 6.47 H new ATOM 0 HH22 ARG A 19 8.345 -1.880 -4.162 1.00 6.47 H new ATOM 278 N ASP A 20 1.916 1.049 -6.834 1.00 0.93 N ATOM 279 CA ASP A 20 0.765 1.944 -6.893 1.00 1.08 C ATOM 280 C ASP A 20 0.717 2.675 -8.230 1.00 0.84 C ATOM 281 O ASP A 20 1.752 3.058 -8.775 1.00 1.04 O ATOM 282 CB ASP A 20 0.821 2.956 -5.746 1.00 2.00 C ATOM 283 CG ASP A 20 2.071 3.812 -5.792 1.00 2.82 C ATOM 284 OD1 ASP A 20 2.035 4.880 -6.439 1.00 3.19 O ATOM 285 OD2 ASP A 20 3.086 3.414 -5.181 1.00 3.46 O ATOM 0 H ASP A 20 2.819 1.521 -6.880 1.00 0.93 H new ATOM 0 HA ASP A 20 -0.139 1.343 -6.794 1.00 1.08 H new ATOM 0 HB2 ASP A 20 -0.058 3.599 -5.789 1.00 2.00 H new ATOM 0 HB3 ASP A 20 0.782 2.425 -4.795 1.00 2.00 H new ATOM 290 N THR A 21 -0.489 2.867 -8.756 1.00 0.99 N ATOM 291 CA THR A 21 -0.663 3.549 -10.034 1.00 1.20 C ATOM 292 C THR A 21 -1.374 4.890 -9.864 1.00 1.03 C ATOM 293 O THR A 21 -1.312 5.746 -10.746 1.00 1.48 O ATOM 294 CB THR A 21 -1.459 2.680 -11.028 1.00 1.78 C ATOM 295 OG1 THR A 21 -0.835 1.399 -11.168 1.00 2.48 O ATOM 296 CG2 THR A 21 -1.547 3.354 -12.391 1.00 2.19 C ATOM 0 H THR A 21 -1.358 2.561 -8.318 1.00 0.99 H new ATOM 0 HA THR A 21 0.337 3.726 -10.431 1.00 1.20 H new ATOM 0 HB THR A 21 -2.468 2.554 -10.635 1.00 1.78 H new ATOM 0 HG1 THR A 21 -1.348 0.853 -11.800 1.00 2.48 H new ATOM 0 HG21 THR A 21 -2.113 2.721 -13.074 1.00 2.19 H new ATOM 0 HG22 THR A 21 -2.048 4.317 -12.289 1.00 2.19 H new ATOM 0 HG23 THR A 21 -0.543 3.507 -12.787 1.00 2.19 H new ATOM 304 N GLY A 22 -2.048 5.073 -8.731 1.00 0.81 N ATOM 305 CA GLY A 22 -2.759 6.316 -8.490 1.00 0.92 C ATOM 306 C GLY A 22 -2.449 6.913 -7.133 1.00 0.88 C ATOM 307 O GLY A 22 -1.403 6.632 -6.546 1.00 1.14 O ATOM 0 H GLY A 22 -2.114 4.386 -7.980 1.00 0.81 H new ATOM 0 HA2 GLY A 22 -2.499 7.035 -9.267 1.00 0.92 H new ATOM 0 HA3 GLY A 22 -3.831 6.137 -8.567 1.00 0.92 H new ATOM 311 N PHE A 23 -3.361 7.740 -6.632 1.00 1.07 N ATOM 312 CA PHE A 23 -3.181 8.381 -5.328 1.00 1.36 C ATOM 313 C PHE A 23 -3.635 7.454 -4.206 1.00 1.25 C ATOM 314 O PHE A 23 -4.831 7.259 -3.994 1.00 1.95 O ATOM 315 CB PHE A 23 -3.958 9.699 -5.267 1.00 1.93 C ATOM 316 CG PHE A 23 -5.192 9.686 -6.116 1.00 2.13 C ATOM 317 CD1 PHE A 23 -6.369 9.135 -5.643 1.00 2.21 C ATOM 318 CD2 PHE A 23 -5.158 10.193 -7.403 1.00 2.69 C ATOM 319 CE1 PHE A 23 -7.493 9.089 -6.440 1.00 2.67 C ATOM 320 CE2 PHE A 23 -6.281 10.157 -8.202 1.00 3.30 C ATOM 321 CZ PHE A 23 -7.448 9.602 -7.721 1.00 3.20 C ATOM 0 H PHE A 23 -4.231 7.984 -7.105 1.00 1.07 H new ATOM 0 HA PHE A 23 -2.120 8.593 -5.197 1.00 1.36 H new ATOM 0 HB2 PHE A 23 -4.236 9.904 -4.233 1.00 1.93 H new ATOM 0 HB3 PHE A 23 -3.309 10.513 -5.590 1.00 1.93 H new ATOM 0 HD1 PHE A 23 -6.408 8.737 -4.640 1.00 2.21 H new ATOM 0 HD2 PHE A 23 -4.243 10.621 -7.785 1.00 2.69 H new ATOM 0 HE1 PHE A 23 -8.406 8.653 -6.063 1.00 2.67 H new ATOM 0 HE2 PHE A 23 -6.247 10.563 -9.202 1.00 3.30 H new ATOM 0 HZ PHE A 23 -8.328 9.569 -8.347 1.00 3.20 H new HETATM 331 N SME A 24 -2.669 6.885 -3.491 1.00 0.96 N HETATM 332 CA SME A 24 -2.967 5.973 -2.393 1.00 1.11 C HETATM 333 CB SME A 24 -3.843 6.663 -1.346 1.00 1.40 C HETATM 334 CG SME A 24 -3.255 7.966 -0.828 1.00 2.37 C HETATM 335 S SME A 24 -4.312 8.770 0.395 1.00 2.88 S HETATM 336 OE SME A 24 -4.434 7.951 1.551 1.00 3.85 O HETATM 337 CE SME A 24 -5.867 8.965 -0.465 1.00 3.50 C HETATM 338 C SME A 24 -3.657 4.714 -2.912 1.00 0.98 C HETATM 339 O SME A 24 -4.848 4.503 -2.681 1.00 1.11 O HETATM 0 HG3 SME A 24 -2.279 7.769 -0.385 1.00 2.37 H new HETATM 0 HG2 SME A 24 -3.093 8.645 -1.665 1.00 2.37 H new HETATM 0 HE3 SME A 24 -6.482 9.698 0.057 1.00 3.50 H new HETATM 0 HE2 SME A 24 -5.680 9.308 -1.483 1.00 3.50 H new HETATM 0 HE1 SME A 24 -6.389 8.009 -0.495 1.00 3.50 H new HETATM 0 HB3 SME A 24 -4.824 6.862 -1.778 1.00 1.40 H new HETATM 0 HB2 SME A 24 -3.997 5.984 -0.507 1.00 1.40 H new HETATM 0 HA SME A 24 -2.026 5.684 -1.924 1.00 1.11 H new ATOM 349 N SER A 25 -2.894 3.884 -3.613 1.00 0.83 N ATOM 350 CA SER A 25 -3.411 2.644 -4.175 1.00 0.83 C ATOM 351 C SER A 25 -2.295 1.611 -4.251 1.00 0.74 C ATOM 352 O SER A 25 -1.920 1.157 -5.332 1.00 1.06 O ATOM 353 CB SER A 25 -4.001 2.891 -5.565 1.00 0.96 C ATOM 354 OG SER A 25 -5.064 3.826 -5.510 1.00 1.72 O ATOM 0 H SER A 25 -1.906 4.050 -3.807 1.00 0.83 H new ATOM 0 HA SER A 25 -4.204 2.267 -3.529 1.00 0.83 H new ATOM 0 HB2 SER A 25 -3.223 3.260 -6.233 1.00 0.96 H new ATOM 0 HB3 SER A 25 -4.361 1.951 -5.983 1.00 0.96 H new ATOM 0 HG SER A 25 -5.422 3.967 -6.411 1.00 1.72 H new ATOM 360 N CYS A 26 -1.771 1.248 -3.089 1.00 0.57 N ATOM 361 CA CYS A 26 -0.682 0.288 -3.004 1.00 0.56 C ATOM 362 C CYS A 26 -1.212 -1.135 -2.882 1.00 0.52 C ATOM 363 O CYS A 26 -1.898 -1.474 -1.918 1.00 0.76 O ATOM 364 CB CYS A 26 0.206 0.627 -1.807 1.00 0.82 C ATOM 365 SG CYS A 26 0.909 2.308 -1.859 1.00 1.98 S ATOM 0 H CYS A 26 -2.085 1.607 -2.187 1.00 0.57 H new ATOM 0 HA CYS A 26 -0.095 0.347 -3.920 1.00 0.56 H new ATOM 0 HB2 CYS A 26 -0.376 0.516 -0.892 1.00 0.82 H new ATOM 0 HB3 CYS A 26 1.021 -0.095 -1.756 1.00 0.82 H new ATOM 370 N ASP A 27 -0.887 -1.965 -3.868 1.00 0.57 N ATOM 371 CA ASP A 27 -1.330 -3.355 -3.874 1.00 0.82 C ATOM 372 C ASP A 27 -0.204 -4.287 -4.313 1.00 1.04 C ATOM 373 O ASP A 27 0.336 -4.150 -5.411 1.00 1.17 O ATOM 374 CB ASP A 27 -2.533 -3.521 -4.804 1.00 1.01 C ATOM 375 CG ASP A 27 -3.684 -2.607 -4.431 1.00 1.35 C ATOM 376 OD1 ASP A 27 -3.660 -1.425 -4.832 1.00 1.82 O ATOM 377 OD2 ASP A 27 -4.611 -3.075 -3.735 1.00 2.01 O ATOM 0 H ASP A 27 -0.319 -1.700 -4.673 1.00 0.57 H new ATOM 0 HA ASP A 27 -1.621 -3.621 -2.858 1.00 0.82 H new ATOM 0 HB2 ASP A 27 -2.227 -3.315 -5.830 1.00 1.01 H new ATOM 0 HB3 ASP A 27 -2.871 -4.557 -4.774 1.00 1.01 H new ATOM 382 N CYS A 28 0.144 -5.235 -3.448 1.00 1.41 N ATOM 383 CA CYS A 28 1.202 -6.195 -3.750 1.00 1.76 C ATOM 384 C CYS A 28 0.632 -7.429 -4.440 1.00 2.29 C ATOM 385 O CYS A 28 0.258 -8.385 -3.727 1.00 2.84 O ATOM 386 CB CYS A 28 1.933 -6.607 -2.470 1.00 2.09 C ATOM 387 SG CYS A 28 3.183 -5.409 -1.901 1.00 2.38 S ATOM 388 OXT CYS A 28 0.563 -7.431 -5.687 1.00 2.62 O ATOM 0 H CYS A 28 -0.290 -5.359 -2.533 1.00 1.41 H new ATOM 0 HA CYS A 28 1.911 -5.714 -4.424 1.00 1.76 H new ATOM 0 HB2 CYS A 28 1.199 -6.753 -1.677 1.00 2.09 H new ATOM 0 HB3 CYS A 28 2.418 -7.569 -2.636 1.00 2.09 H new TER 393 CYS A 28