USER MOD reduce.3.24.130724 H: found=0, std=0, add=172, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 173 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 1 PHE N :NH3+ -144:sc= 0.565 (180deg=0.0454) USER MOD Single : A 15 ASN : amide:sc= -2.92 K(o=-2.9,f=-12!) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 25:sc= 0.0544 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -8.763 0.401 -0.427 1.00 1.91 N ATOM 2 CA PHE A 1 -7.801 0.599 0.688 1.00 1.58 C ATOM 3 C PHE A 1 -6.713 1.594 0.302 1.00 1.22 C ATOM 4 O PHE A 1 -6.103 1.483 -0.762 1.00 1.22 O ATOM 5 CB PHE A 1 -7.168 -0.737 1.082 1.00 1.51 C ATOM 6 CG PHE A 1 -6.593 -1.495 -0.080 1.00 1.21 C ATOM 7 CD1 PHE A 1 -5.360 -1.149 -0.607 1.00 0.98 C ATOM 8 CD2 PHE A 1 -7.285 -2.556 -0.644 1.00 1.63 C ATOM 9 CE1 PHE A 1 -4.827 -1.844 -1.675 1.00 1.21 C ATOM 10 CE2 PHE A 1 -6.757 -3.255 -1.713 1.00 1.89 C ATOM 11 CZ PHE A 1 -5.526 -2.899 -2.229 1.00 1.67 C ATOM 0 H1 PHE A 1 -9.720 0.273 -0.041 1.00 1.91 H new ATOM 0 H2 PHE A 1 -8.749 1.234 -1.049 1.00 1.91 H new ATOM 0 H3 PHE A 1 -8.494 -0.443 -0.972 1.00 1.91 H new ATOM 0 HA PHE A 1 -8.349 1.003 1.539 1.00 1.58 H new ATOM 0 HB2 PHE A 1 -6.380 -0.555 1.812 1.00 1.51 H new ATOM 0 HB3 PHE A 1 -7.920 -1.355 1.572 1.00 1.51 H new ATOM 0 HD1 PHE A 1 -4.808 -0.326 -0.178 1.00 0.98 H new ATOM 0 HD2 PHE A 1 -8.247 -2.839 -0.244 1.00 1.63 H new ATOM 0 HE1 PHE A 1 -3.865 -1.563 -2.077 1.00 1.21 H new ATOM 0 HE2 PHE A 1 -7.306 -4.079 -2.145 1.00 1.89 H new ATOM 0 HZ PHE A 1 -5.111 -3.444 -3.064 1.00 1.67 H new ATOM 23 N PHE A 2 -6.478 2.570 1.173 1.00 1.12 N ATOM 24 CA PHE A 2 -5.466 3.593 0.926 1.00 0.89 C ATOM 25 C PHE A 2 -4.108 3.170 1.482 1.00 0.68 C ATOM 26 O PHE A 2 -4.030 2.478 2.496 1.00 0.76 O ATOM 27 CB PHE A 2 -5.895 4.921 1.553 1.00 1.09 C ATOM 28 CG PHE A 2 -7.228 5.411 1.066 1.00 1.83 C ATOM 29 CD1 PHE A 2 -8.404 4.902 1.594 1.00 2.76 C ATOM 30 CD2 PHE A 2 -7.307 6.380 0.079 1.00 2.03 C ATOM 31 CE1 PHE A 2 -9.632 5.350 1.148 1.00 3.82 C ATOM 32 CE2 PHE A 2 -8.532 6.833 -0.372 1.00 2.97 C ATOM 33 CZ PHE A 2 -9.697 6.317 0.164 1.00 3.88 C ATOM 0 H PHE A 2 -6.975 2.675 2.058 1.00 1.12 H new ATOM 0 HA PHE A 2 -5.370 3.718 -0.152 1.00 0.89 H new ATOM 0 HB2 PHE A 2 -5.933 4.807 2.636 1.00 1.09 H new ATOM 0 HB3 PHE A 2 -5.139 5.676 1.338 1.00 1.09 H new ATOM 0 HD1 PHE A 2 -8.360 4.146 2.364 1.00 2.76 H new ATOM 0 HD2 PHE A 2 -6.400 6.786 -0.343 1.00 2.03 H new ATOM 0 HE1 PHE A 2 -10.541 4.945 1.568 1.00 3.82 H new ATOM 0 HE2 PHE A 2 -8.579 7.589 -1.142 1.00 2.97 H new ATOM 0 HZ PHE A 2 -10.656 6.669 -0.186 1.00 3.88 H new ATOM 43 N CYS A 3 -3.042 3.593 0.807 1.00 0.57 N ATOM 44 CA CYS A 3 -1.685 3.264 1.235 1.00 0.57 C ATOM 45 C CYS A 3 -0.753 4.456 1.007 1.00 0.61 C ATOM 46 O CYS A 3 -0.706 5.009 -0.091 1.00 0.99 O ATOM 47 CB CYS A 3 -1.169 2.042 0.469 1.00 0.93 C ATOM 48 SG CYS A 3 -2.433 0.766 0.160 1.00 1.70 S ATOM 0 H CYS A 3 -3.091 4.163 -0.037 1.00 0.57 H new ATOM 0 HA CYS A 3 -1.704 3.031 2.300 1.00 0.57 H new ATOM 0 HB2 CYS A 3 -0.761 2.372 -0.486 1.00 0.93 H new ATOM 0 HB3 CYS A 3 -0.348 1.596 1.030 1.00 0.93 H new ATOM 53 N PRO A 4 0.005 4.868 2.043 1.00 0.70 N ATOM 54 CA PRO A 4 0.921 6.005 1.944 1.00 1.04 C ATOM 55 C PRO A 4 2.256 5.638 1.302 1.00 1.10 C ATOM 56 O PRO A 4 2.764 6.365 0.450 1.00 1.34 O ATOM 57 CB PRO A 4 1.120 6.405 3.402 1.00 1.45 C ATOM 58 CG PRO A 4 1.001 5.128 4.160 1.00 1.44 C ATOM 59 CD PRO A 4 0.029 4.263 3.391 1.00 0.96 C ATOM 0 HA PRO A 4 0.523 6.798 1.311 1.00 1.04 H new ATOM 0 HB2 PRO A 4 2.094 6.869 3.557 1.00 1.45 H new ATOM 0 HB3 PRO A 4 0.369 7.127 3.721 1.00 1.45 H new ATOM 0 HG2 PRO A 4 1.970 4.638 4.249 1.00 1.44 H new ATOM 0 HG3 PRO A 4 0.641 5.310 5.173 1.00 1.44 H new ATOM 0 HD2 PRO A 4 0.359 3.225 3.357 1.00 0.96 H new ATOM 0 HD3 PRO A 4 -0.960 4.269 3.849 1.00 0.96 H new ATOM 67 N PHE A 5 2.821 4.509 1.719 1.00 1.14 N ATOM 68 CA PHE A 5 4.103 4.056 1.184 1.00 1.43 C ATOM 69 C PHE A 5 3.988 2.637 0.640 1.00 1.59 C ATOM 70 O PHE A 5 4.068 2.415 -0.568 1.00 1.55 O ATOM 71 CB PHE A 5 5.183 4.116 2.269 1.00 1.70 C ATOM 72 CG PHE A 5 5.035 5.286 3.200 1.00 1.84 C ATOM 73 CD1 PHE A 5 5.505 6.538 2.843 1.00 2.16 C ATOM 74 CD2 PHE A 5 4.420 5.129 4.432 1.00 1.96 C ATOM 75 CE1 PHE A 5 5.363 7.616 3.698 1.00 2.54 C ATOM 76 CE2 PHE A 5 4.277 6.202 5.291 1.00 2.35 C ATOM 77 CZ PHE A 5 4.748 7.446 4.923 1.00 2.60 C ATOM 0 H PHE A 5 2.414 3.893 2.423 1.00 1.14 H new ATOM 0 HA PHE A 5 4.386 4.719 0.366 1.00 1.43 H new ATOM 0 HB2 PHE A 5 5.154 3.194 2.850 1.00 1.70 H new ATOM 0 HB3 PHE A 5 6.162 4.163 1.793 1.00 1.70 H new ATOM 0 HD1 PHE A 5 5.988 6.675 1.887 1.00 2.16 H new ATOM 0 HD2 PHE A 5 4.049 4.158 4.724 1.00 1.96 H new ATOM 0 HE1 PHE A 5 5.732 8.589 3.408 1.00 2.54 H new ATOM 0 HE2 PHE A 5 3.797 6.067 6.249 1.00 2.35 H new ATOM 0 HZ PHE A 5 4.636 8.286 5.592 1.00 2.60 H new ATOM 87 N GLY A 6 3.800 1.679 1.543 1.00 2.04 N ATOM 88 CA GLY A 6 3.670 0.293 1.139 1.00 2.45 C ATOM 89 C GLY A 6 2.268 -0.231 1.365 1.00 2.10 C ATOM 90 O GLY A 6 1.330 0.173 0.678 1.00 1.85 O ATOM 0 H GLY A 6 3.736 1.840 2.548 1.00 2.04 H new ATOM 0 HA2 GLY A 6 3.928 0.196 0.084 1.00 2.45 H new ATOM 0 HA3 GLY A 6 4.380 -0.316 1.698 1.00 2.45 H new ATOM 94 N CYS A 7 2.120 -1.129 2.331 1.00 2.17 N ATOM 95 CA CYS A 7 0.815 -1.696 2.647 1.00 1.90 C ATOM 96 C CYS A 7 0.103 -0.862 3.705 1.00 1.77 C ATOM 97 O CYS A 7 -0.790 -0.077 3.395 1.00 1.94 O ATOM 98 CB CYS A 7 0.954 -3.137 3.141 1.00 2.12 C ATOM 99 SG CYS A 7 1.579 -4.310 1.899 1.00 2.20 S ATOM 0 H CYS A 7 2.885 -1.479 2.908 1.00 2.17 H new ATOM 0 HA CYS A 7 0.222 -1.689 1.732 1.00 1.90 H new ATOM 0 HB2 CYS A 7 1.623 -3.149 4.001 1.00 2.12 H new ATOM 0 HB3 CYS A 7 -0.019 -3.483 3.490 1.00 2.12 H new ATOM 104 N ALA A 8 0.524 -1.027 4.955 1.00 2.01 N ATOM 105 CA ALA A 8 -0.078 -0.312 6.074 1.00 2.15 C ATOM 106 C ALA A 8 -1.452 -0.889 6.388 1.00 1.86 C ATOM 107 O ALA A 8 -2.479 -0.274 6.099 1.00 2.17 O ATOM 108 CB ALA A 8 -0.176 1.180 5.779 1.00 2.55 C ATOM 0 H ALA A 8 1.284 -1.654 5.219 1.00 2.01 H new ATOM 0 HA ALA A 8 0.562 -0.439 6.947 1.00 2.15 H new ATOM 0 HB1 ALA A 8 -0.628 1.690 6.629 1.00 2.55 H new ATOM 0 HB2 ALA A 8 0.822 1.582 5.603 1.00 2.55 H new ATOM 0 HB3 ALA A 8 -0.791 1.336 4.893 1.00 2.55 H new ATOM 114 N LEU A 9 -1.459 -2.082 6.979 1.00 1.84 N ATOM 115 CA LEU A 9 -2.700 -2.765 7.329 1.00 1.78 C ATOM 116 C LEU A 9 -3.476 -3.146 6.072 1.00 1.36 C ATOM 117 O LEU A 9 -4.706 -3.137 6.063 1.00 1.51 O ATOM 118 CB LEU A 9 -3.567 -1.886 8.237 1.00 2.26 C ATOM 119 CG LEU A 9 -2.983 -1.605 9.625 1.00 2.99 C ATOM 120 CD1 LEU A 9 -1.677 -0.833 9.515 1.00 3.77 C ATOM 121 CD2 LEU A 9 -3.984 -0.841 10.477 1.00 3.11 C ATOM 0 H LEU A 9 -0.614 -2.597 7.226 1.00 1.84 H new ATOM 0 HA LEU A 9 -2.443 -3.675 7.871 1.00 1.78 H new ATOM 0 HB2 LEU A 9 -3.742 -0.935 7.735 1.00 2.26 H new ATOM 0 HB3 LEU A 9 -4.538 -2.365 8.359 1.00 2.26 H new ATOM 0 HG LEU A 9 -2.774 -2.560 10.108 1.00 2.99 H new ATOM 0 HD11 LEU A 9 -1.281 -0.645 10.513 1.00 3.77 H new ATOM 0 HD12 LEU A 9 -0.956 -1.417 8.942 1.00 3.77 H new ATOM 0 HD13 LEU A 9 -1.857 0.117 9.011 1.00 3.77 H new ATOM 0 HD21 LEU A 9 -3.554 -0.649 11.460 1.00 3.11 H new ATOM 0 HD22 LEU A 9 -4.224 0.107 9.995 1.00 3.11 H new ATOM 0 HD23 LEU A 9 -4.893 -1.432 10.588 1.00 3.11 H new ATOM 133 N VAL A 10 -2.746 -3.481 5.011 1.00 1.09 N ATOM 134 CA VAL A 10 -3.361 -3.865 3.747 1.00 0.95 C ATOM 135 C VAL A 10 -3.164 -5.352 3.456 1.00 0.86 C ATOM 136 O VAL A 10 -4.090 -6.147 3.608 1.00 1.06 O ATOM 137 CB VAL A 10 -2.798 -3.033 2.577 1.00 1.26 C ATOM 138 CG1 VAL A 10 -3.484 -3.400 1.270 1.00 1.65 C ATOM 139 CG2 VAL A 10 -2.951 -1.548 2.865 1.00 1.63 C ATOM 0 H VAL A 10 -1.726 -3.494 5.003 1.00 1.09 H new ATOM 0 HA VAL A 10 -4.429 -3.667 3.842 1.00 0.95 H new ATOM 0 HB VAL A 10 -1.737 -3.260 2.474 1.00 1.26 H new ATOM 0 HG11 VAL A 10 -3.069 -2.800 0.460 1.00 1.65 H new ATOM 0 HG12 VAL A 10 -3.321 -4.457 1.058 1.00 1.65 H new ATOM 0 HG13 VAL A 10 -4.554 -3.207 1.354 1.00 1.65 H new ATOM 0 HG21 VAL A 10 -2.550 -0.972 2.031 1.00 1.63 H new ATOM 0 HG22 VAL A 10 -4.007 -1.310 2.996 1.00 1.63 H new ATOM 0 HG23 VAL A 10 -2.407 -1.296 3.775 1.00 1.63 H new ATOM 149 N ASP A 11 -1.956 -5.727 3.038 1.00 0.96 N ATOM 150 CA ASP A 11 -1.663 -7.123 2.727 1.00 1.15 C ATOM 151 C ASP A 11 -0.200 -7.466 2.981 1.00 1.38 C ATOM 152 O ASP A 11 0.380 -8.292 2.277 1.00 1.99 O ATOM 153 CB ASP A 11 -2.016 -7.431 1.271 1.00 1.49 C ATOM 154 CG ASP A 11 -3.511 -7.418 1.020 1.00 2.11 C ATOM 155 OD1 ASP A 11 -4.184 -8.402 1.392 1.00 2.07 O ATOM 156 OD2 ASP A 11 -4.009 -6.426 0.448 1.00 2.90 O ATOM 0 H ASP A 11 -1.171 -5.089 2.908 1.00 0.96 H new ATOM 0 HA ASP A 11 -2.275 -7.736 3.389 1.00 1.15 H new ATOM 0 HB2 ASP A 11 -1.536 -6.699 0.622 1.00 1.49 H new ATOM 0 HB3 ASP A 11 -1.614 -8.408 1.002 1.00 1.49 H new ATOM 161 N CYS A 12 0.384 -6.846 3.998 1.00 1.17 N ATOM 162 CA CYS A 12 1.784 -7.095 4.340 1.00 1.51 C ATOM 163 C CYS A 12 2.245 -6.198 5.486 1.00 1.88 C ATOM 164 O CYS A 12 3.095 -6.587 6.288 1.00 2.20 O ATOM 165 CB CYS A 12 2.691 -6.879 3.117 1.00 1.32 C ATOM 166 SG CYS A 12 3.184 -5.144 2.817 1.00 1.76 S ATOM 0 H CYS A 12 -0.085 -6.169 4.600 1.00 1.17 H new ATOM 0 HA CYS A 12 1.860 -8.134 4.662 1.00 1.51 H new ATOM 0 HB2 CYS A 12 3.592 -7.481 3.241 1.00 1.32 H new ATOM 0 HB3 CYS A 12 2.177 -7.253 2.232 1.00 1.32 H new ATOM 171 N GLY A 13 1.677 -5.001 5.559 1.00 2.07 N ATOM 172 CA GLY A 13 2.060 -4.060 6.592 1.00 2.67 C ATOM 173 C GLY A 13 3.233 -3.202 6.156 1.00 2.12 C ATOM 174 O GLY A 13 3.644 -3.264 4.998 1.00 1.94 O ATOM 0 H GLY A 13 0.957 -4.665 4.920 1.00 2.07 H new ATOM 0 HA2 GLY A 13 1.211 -3.421 6.836 1.00 2.67 H new ATOM 0 HA3 GLY A 13 2.322 -4.602 7.500 1.00 2.67 H new ATOM 178 N PRO A 14 3.795 -2.384 7.058 1.00 2.13 N ATOM 179 CA PRO A 14 4.932 -1.524 6.731 1.00 2.09 C ATOM 180 C PRO A 14 6.242 -2.304 6.652 1.00 2.16 C ATOM 181 O PRO A 14 7.154 -2.087 7.450 1.00 2.62 O ATOM 182 CB PRO A 14 4.962 -0.533 7.895 1.00 2.47 C ATOM 183 CG PRO A 14 4.388 -1.288 9.044 1.00 2.68 C ATOM 184 CD PRO A 14 3.366 -2.229 8.461 1.00 2.57 C ATOM 0 HA PRO A 14 4.827 -1.052 5.754 1.00 2.09 H new ATOM 0 HB2 PRO A 14 5.978 -0.200 8.107 1.00 2.47 H new ATOM 0 HB3 PRO A 14 4.375 0.358 7.673 1.00 2.47 H new ATOM 0 HG2 PRO A 14 5.165 -1.838 9.575 1.00 2.68 H new ATOM 0 HG3 PRO A 14 3.928 -0.611 9.764 1.00 2.68 H new ATOM 0 HD2 PRO A 14 3.357 -3.185 8.985 1.00 2.57 H new ATOM 0 HD3 PRO A 14 2.359 -1.818 8.529 1.00 2.57 H new ATOM 192 N ASN A 15 6.330 -3.215 5.685 1.00 1.89 N ATOM 193 CA ASN A 15 7.531 -4.027 5.512 1.00 2.09 C ATOM 194 C ASN A 15 7.816 -4.303 4.036 1.00 1.59 C ATOM 195 O ASN A 15 8.931 -4.087 3.562 1.00 1.59 O ATOM 196 CB ASN A 15 7.396 -5.346 6.275 1.00 2.59 C ATOM 197 CG ASN A 15 6.193 -6.154 5.828 1.00 2.94 C ATOM 198 OD1 ASN A 15 5.183 -5.598 5.395 1.00 3.03 O ATOM 199 ND2 ASN A 15 6.294 -7.473 5.933 1.00 3.74 N ATOM 0 H ASN A 15 5.588 -3.408 5.013 1.00 1.89 H new ATOM 0 HA ASN A 15 8.371 -3.462 5.916 1.00 2.09 H new ATOM 0 HB2 ASN A 15 8.300 -5.938 6.134 1.00 2.59 H new ATOM 0 HB3 ASN A 15 7.314 -5.138 7.342 1.00 2.59 H new ATOM 0 HD21 ASN A 15 5.516 -8.068 5.649 1.00 3.74 H new ATOM 0 HD22 ASN A 15 7.150 -7.892 6.297 1.00 3.74 H new ATOM 206 N ARG A 16 6.807 -4.781 3.310 1.00 1.32 N ATOM 207 CA ARG A 16 6.971 -5.089 1.892 1.00 0.97 C ATOM 208 C ARG A 16 6.482 -3.931 1.022 1.00 1.13 C ATOM 209 O ARG A 16 5.441 -3.335 1.300 1.00 1.54 O ATOM 210 CB ARG A 16 6.214 -6.370 1.530 1.00 0.97 C ATOM 211 CG ARG A 16 6.491 -7.528 2.474 1.00 1.66 C ATOM 212 CD ARG A 16 5.749 -8.784 2.048 1.00 1.96 C ATOM 213 NE ARG A 16 5.962 -9.890 2.978 1.00 2.70 N ATOM 214 CZ ARG A 16 5.550 -11.136 2.755 1.00 3.42 C ATOM 215 NH1 ARG A 16 4.905 -11.439 1.636 1.00 3.70 N ATOM 216 NH2 ARG A 16 5.786 -12.082 3.654 1.00 4.27 N ATOM 0 H ARG A 16 5.873 -4.962 3.678 1.00 1.32 H new ATOM 0 HA ARG A 16 8.034 -5.240 1.702 1.00 0.97 H new ATOM 0 HB2 ARG A 16 5.144 -6.162 1.528 1.00 0.97 H new ATOM 0 HB3 ARG A 16 6.483 -6.667 0.516 1.00 0.97 H new ATOM 0 HG2 ARG A 16 7.562 -7.728 2.501 1.00 1.66 H new ATOM 0 HG3 ARG A 16 6.193 -7.253 3.486 1.00 1.66 H new ATOM 0 HD2 ARG A 16 4.683 -8.569 1.979 1.00 1.96 H new ATOM 0 HD3 ARG A 16 6.079 -9.080 1.052 1.00 1.96 H new ATOM 0 HE ARG A 16 6.455 -9.696 3.849 1.00 2.70 H new ATOM 0 HH11 ARG A 16 4.722 -10.715 0.941 1.00 3.70 H new ATOM 0 HH12 ARG A 16 4.592 -12.396 1.471 1.00 3.70 H new ATOM 0 HH21 ARG A 16 6.283 -11.855 4.515 1.00 4.27 H new ATOM 0 HH22 ARG A 16 5.471 -13.037 3.484 1.00 4.27 H new ATOM 230 N PRO A 17 7.232 -3.597 -0.045 1.00 1.34 N ATOM 231 CA PRO A 17 6.871 -2.506 -0.953 1.00 1.75 C ATOM 232 C PRO A 17 5.724 -2.880 -1.885 1.00 1.40 C ATOM 233 O PRO A 17 5.410 -4.058 -2.057 1.00 1.74 O ATOM 234 CB PRO A 17 8.154 -2.277 -1.752 1.00 2.56 C ATOM 235 CG PRO A 17 8.828 -3.605 -1.763 1.00 2.62 C ATOM 236 CD PRO A 17 8.491 -4.256 -0.448 1.00 1.72 C ATOM 0 HA PRO A 17 6.522 -1.625 -0.414 1.00 1.75 H new ATOM 0 HB2 PRO A 17 7.936 -1.934 -2.763 1.00 2.56 H new ATOM 0 HB3 PRO A 17 8.782 -1.517 -1.286 1.00 2.56 H new ATOM 0 HG2 PRO A 17 8.480 -4.212 -2.599 1.00 2.62 H new ATOM 0 HG3 PRO A 17 9.906 -3.494 -1.878 1.00 2.62 H new ATOM 0 HD2 PRO A 17 8.363 -5.333 -0.555 1.00 1.72 H new ATOM 0 HD3 PRO A 17 9.278 -4.101 0.289 1.00 1.72 H new ATOM 244 N CYS A 18 5.104 -1.869 -2.486 1.00 1.44 N ATOM 245 CA CYS A 18 3.991 -2.088 -3.400 1.00 1.36 C ATOM 246 C CYS A 18 4.052 -1.109 -4.569 1.00 1.33 C ATOM 247 O CYS A 18 4.727 -0.082 -4.495 1.00 2.27 O ATOM 248 CB CYS A 18 2.660 -1.935 -2.659 1.00 2.19 C ATOM 249 SG CYS A 18 2.595 -2.803 -1.057 1.00 2.85 S ATOM 0 H CYS A 18 5.355 -0.889 -2.355 1.00 1.44 H new ATOM 0 HA CYS A 18 4.065 -3.102 -3.793 1.00 1.36 H new ATOM 0 HB2 CYS A 18 2.469 -0.875 -2.494 1.00 2.19 H new ATOM 0 HB3 CYS A 18 1.857 -2.308 -3.295 1.00 2.19 H new ATOM 254 N ARG A 19 3.343 -1.433 -5.645 1.00 0.99 N ATOM 255 CA ARG A 19 3.321 -0.584 -6.830 1.00 1.62 C ATOM 256 C ARG A 19 2.192 0.439 -6.746 1.00 1.24 C ATOM 257 O ARG A 19 1.026 0.080 -6.581 1.00 1.80 O ATOM 258 CB ARG A 19 3.159 -1.435 -8.091 1.00 2.73 C ATOM 259 CG ARG A 19 4.282 -2.440 -8.294 1.00 3.50 C ATOM 260 CD ARG A 19 5.626 -1.749 -8.455 1.00 4.02 C ATOM 261 NE ARG A 19 5.646 -0.854 -9.610 1.00 4.81 N ATOM 262 CZ ARG A 19 6.735 -0.218 -10.037 1.00 5.57 C ATOM 263 NH1 ARG A 19 7.894 -0.377 -9.410 1.00 5.63 N ATOM 264 NH2 ARG A 19 6.664 0.579 -11.095 1.00 6.47 N ATOM 0 H ARG A 19 2.776 -2.278 -5.721 1.00 0.99 H new ATOM 0 HA ARG A 19 4.270 -0.049 -6.880 1.00 1.62 H new ATOM 0 HB2 ARG A 19 2.210 -1.968 -8.040 1.00 2.73 H new ATOM 0 HB3 ARG A 19 3.109 -0.778 -8.959 1.00 2.73 H new ATOM 0 HG2 ARG A 19 4.321 -3.120 -7.443 1.00 3.50 H new ATOM 0 HG3 ARG A 19 4.075 -3.045 -9.177 1.00 3.50 H new ATOM 0 HD2 ARG A 19 5.852 -1.181 -7.552 1.00 4.02 H new ATOM 0 HD3 ARG A 19 6.409 -2.500 -8.564 1.00 4.02 H new ATOM 0 HE ARG A 19 4.774 -0.708 -10.119 1.00 4.81 H new ATOM 0 HH11 ARG A 19 7.954 -0.989 -8.596 1.00 5.63 H new ATOM 0 HH12 ARG A 19 8.725 0.113 -9.742 1.00 5.63 H new ATOM 0 HH21 ARG A 19 5.776 0.704 -11.581 1.00 6.47 H new ATOM 0 HH22 ARG A 19 7.498 1.067 -11.423 1.00 6.47 H new ATOM 278 N ASP A 20 2.547 1.715 -6.863 1.00 0.93 N ATOM 279 CA ASP A 20 1.566 2.791 -6.801 1.00 1.08 C ATOM 280 C ASP A 20 1.023 3.112 -8.191 1.00 0.84 C ATOM 281 O ASP A 20 1.776 3.180 -9.161 1.00 1.04 O ATOM 282 CB ASP A 20 2.190 4.044 -6.183 1.00 2.00 C ATOM 283 CG ASP A 20 2.689 3.804 -4.772 1.00 2.82 C ATOM 284 OD1 ASP A 20 1.903 4.001 -3.822 1.00 3.19 O ATOM 285 OD2 ASP A 20 3.867 3.418 -4.617 1.00 3.46 O ATOM 0 H ASP A 20 3.508 2.028 -7.001 1.00 0.93 H new ATOM 0 HA ASP A 20 0.738 2.459 -6.174 1.00 1.08 H new ATOM 0 HB2 ASP A 20 3.019 4.379 -6.807 1.00 2.00 H new ATOM 0 HB3 ASP A 20 1.453 4.847 -6.173 1.00 2.00 H new ATOM 290 N THR A 21 -0.289 3.308 -8.277 1.00 0.99 N ATOM 291 CA THR A 21 -0.932 3.620 -9.548 1.00 1.20 C ATOM 292 C THR A 21 -1.796 4.873 -9.439 1.00 1.03 C ATOM 293 O THR A 21 -1.791 5.720 -10.332 1.00 1.48 O ATOM 294 CB THR A 21 -1.804 2.450 -10.038 1.00 1.78 C ATOM 295 OG1 THR A 21 -2.431 2.793 -11.280 1.00 2.48 O ATOM 296 CG2 THR A 21 -2.866 2.097 -9.009 1.00 2.19 C ATOM 0 H THR A 21 -0.927 3.256 -7.483 1.00 0.99 H new ATOM 0 HA THR A 21 -0.134 3.796 -10.269 1.00 1.20 H new ATOM 0 HB THR A 21 -1.160 1.583 -10.183 1.00 1.78 H new ATOM 0 HG1 THR A 21 -2.983 2.043 -11.586 1.00 2.48 H new ATOM 0 HG21 THR A 21 -3.469 1.268 -9.378 1.00 2.19 H new ATOM 0 HG22 THR A 21 -2.385 1.808 -8.074 1.00 2.19 H new ATOM 0 HG23 THR A 21 -3.506 2.962 -8.835 1.00 2.19 H new ATOM 304 N GLY A 22 -2.537 4.984 -8.341 1.00 0.81 N ATOM 305 CA GLY A 22 -3.395 6.138 -8.140 1.00 0.92 C ATOM 306 C GLY A 22 -3.288 6.708 -6.739 1.00 0.88 C ATOM 307 O GLY A 22 -2.518 6.214 -5.916 1.00 1.14 O ATOM 0 H GLY A 22 -2.559 4.297 -7.588 1.00 0.81 H new ATOM 0 HA2 GLY A 22 -3.134 6.910 -8.863 1.00 0.92 H new ATOM 0 HA3 GLY A 22 -4.429 5.855 -8.335 1.00 0.92 H new ATOM 311 N PHE A 23 -4.065 7.754 -6.468 1.00 1.07 N ATOM 312 CA PHE A 23 -4.059 8.400 -5.151 1.00 1.36 C ATOM 313 C PHE A 23 -4.191 7.370 -4.032 1.00 1.25 C ATOM 314 O PHE A 23 -5.280 6.856 -3.775 1.00 1.95 O ATOM 315 CB PHE A 23 -5.197 9.423 -5.044 1.00 1.93 C ATOM 316 CG PHE A 23 -5.643 9.950 -6.373 1.00 2.13 C ATOM 317 CD1 PHE A 23 -4.930 10.951 -7.011 1.00 2.69 C ATOM 318 CD2 PHE A 23 -6.759 9.420 -6.997 1.00 2.21 C ATOM 319 CE1 PHE A 23 -5.327 11.417 -8.247 1.00 3.30 C ATOM 320 CE2 PHE A 23 -7.157 9.877 -8.235 1.00 2.67 C ATOM 321 CZ PHE A 23 -6.440 10.876 -8.860 1.00 3.20 C ATOM 0 H PHE A 23 -4.707 8.174 -7.140 1.00 1.07 H new ATOM 0 HA PHE A 23 -3.104 8.914 -5.042 1.00 1.36 H new ATOM 0 HB2 PHE A 23 -6.046 8.961 -4.540 1.00 1.93 H new ATOM 0 HB3 PHE A 23 -4.871 10.256 -4.421 1.00 1.93 H new ATOM 0 HD1 PHE A 23 -4.055 11.371 -6.537 1.00 2.69 H new ATOM 0 HD2 PHE A 23 -7.324 8.640 -6.509 1.00 2.21 H new ATOM 0 HE1 PHE A 23 -4.769 12.203 -8.734 1.00 3.30 H new ATOM 0 HE2 PHE A 23 -8.028 9.454 -8.714 1.00 2.67 H new ATOM 0 HZ PHE A 23 -6.749 11.236 -9.830 1.00 3.20 H new ATOM 349 N SER A 25 -2.700 3.998 -3.418 1.00 0.83 N ATOM 350 CA SER A 25 -3.050 2.680 -3.928 1.00 0.83 C ATOM 351 C SER A 25 -1.819 1.786 -3.965 1.00 0.74 C ATOM 352 O SER A 25 -0.913 1.994 -4.772 1.00 1.06 O ATOM 353 CB SER A 25 -3.662 2.792 -5.325 1.00 0.96 C ATOM 354 OG SER A 25 -4.835 3.586 -5.308 1.00 1.72 O ATOM 0 HA SER A 25 -3.788 2.235 -3.260 1.00 0.83 H new ATOM 0 HB2 SER A 25 -2.935 3.228 -6.010 1.00 0.96 H new ATOM 0 HB3 SER A 25 -3.899 1.797 -5.702 1.00 0.96 H new ATOM 0 HG SER A 25 -4.803 4.200 -4.545 1.00 1.72 H new ATOM 360 N CYS A 26 -1.789 0.790 -3.090 1.00 0.57 N ATOM 361 CA CYS A 26 -0.659 -0.126 -3.020 1.00 0.56 C ATOM 362 C CYS A 26 -1.037 -1.509 -3.542 1.00 0.52 C ATOM 363 O CYS A 26 -1.729 -2.273 -2.871 1.00 0.76 O ATOM 364 CB CYS A 26 -0.146 -0.219 -1.582 1.00 0.82 C ATOM 365 SG CYS A 26 -1.358 -0.868 -0.386 1.00 1.98 S ATOM 0 H CYS A 26 -2.533 0.596 -2.420 1.00 0.57 H new ATOM 0 HA CYS A 26 0.136 0.265 -3.655 1.00 0.56 H new ATOM 0 HB2 CYS A 26 0.738 -0.856 -1.566 1.00 0.82 H new ATOM 0 HB3 CYS A 26 0.170 0.773 -1.258 1.00 0.82 H new ATOM 370 N ASP A 27 -0.578 -1.819 -4.750 1.00 0.57 N ATOM 371 CA ASP A 27 -0.863 -3.108 -5.369 1.00 0.82 C ATOM 372 C ASP A 27 0.349 -4.033 -5.293 1.00 1.04 C ATOM 373 O ASP A 27 1.172 -4.070 -6.207 1.00 1.17 O ATOM 374 CB ASP A 27 -1.281 -2.915 -6.828 1.00 1.01 C ATOM 375 CG ASP A 27 -2.520 -2.053 -6.965 1.00 1.35 C ATOM 376 OD1 ASP A 27 -2.374 -0.818 -7.080 1.00 1.82 O ATOM 377 OD2 ASP A 27 -3.637 -2.613 -6.958 1.00 2.01 O ATOM 0 H ASP A 27 -0.007 -1.195 -5.320 1.00 0.57 H new ATOM 0 HA ASP A 27 -1.683 -3.571 -4.820 1.00 0.82 H new ATOM 0 HB2 ASP A 27 -0.460 -2.457 -7.381 1.00 1.01 H new ATOM 0 HB3 ASP A 27 -1.467 -3.889 -7.282 1.00 1.01 H new ATOM 382 N CYS A 28 0.448 -4.778 -4.197 1.00 1.41 N ATOM 383 CA CYS A 28 1.556 -5.707 -3.997 1.00 1.76 C ATOM 384 C CYS A 28 1.044 -7.120 -3.740 1.00 2.29 C ATOM 385 O CYS A 28 0.819 -7.462 -2.561 1.00 2.84 O ATOM 386 CB CYS A 28 2.439 -5.253 -2.832 1.00 2.09 C ATOM 387 SG CYS A 28 1.530 -4.485 -1.452 1.00 2.38 S ATOM 388 OXT CYS A 28 0.871 -7.873 -4.721 1.00 2.62 O ATOM 0 H CYS A 28 -0.226 -4.757 -3.432 1.00 1.41 H new ATOM 0 HA CYS A 28 2.152 -5.714 -4.909 1.00 1.76 H new ATOM 0 HB2 CYS A 28 2.990 -6.114 -2.453 1.00 2.09 H new ATOM 0 HB3 CYS A 28 3.176 -4.542 -3.206 1.00 2.09 H new