USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 203 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 15 CYS SG : rot 130:sc= -1.07 USER MOD Set 1.2: A 18 CYS SG : rot -45:sc= 0.0709 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -2.11 K(o=-5.5,f=-6.9) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -2.4 K(o=-5.5,f=-8.4!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.077 X(o=-0.077,f=-0.077) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= -0.0868 USER MOD Single : A 24 GLN : amide:sc= -0.3 X(o=-0.3,f=-0.3) USER MOD Single : A 25 ASN :FLIP amide:sc= 0.126 F(o=-0.46,f=0.13) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -5.361 -10.583 1.197 1.00 0.00 N ATOM 103 CA LYS A 11 -6.193 -9.447 0.817 1.00 0.00 C ATOM 104 C LYS A 11 -5.793 -8.915 -0.555 1.00 0.00 C ATOM 105 O LYS A 11 -4.648 -9.043 -0.988 1.00 0.00 O ATOM 106 CB LYS A 11 -6.080 -8.334 1.861 1.00 0.00 C ATOM 107 CG LYS A 11 -6.974 -8.542 3.072 1.00 0.00 C ATOM 108 CD LYS A 11 -6.715 -7.495 4.142 1.00 0.00 C ATOM 109 CE LYS A 11 -7.953 -7.249 4.991 1.00 0.00 C ATOM 110 NZ LYS A 11 -8.104 -8.274 6.061 1.00 0.00 N ATOM 0 HA LYS A 11 -7.228 -9.786 0.768 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.044 -8.262 2.193 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -6.332 -7.382 1.393 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -8.019 -8.500 2.765 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.803 -9.536 3.485 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -5.894 -7.821 4.780 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -6.403 -6.562 3.672 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -7.893 -6.259 5.443 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -8.838 -7.256 4.354 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -8.959 -8.072 6.617 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -8.187 -9.217 5.630 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -7.272 -8.251 6.684 1.00 0.00 H new ATOM 124 N PRO A 12 -6.758 -8.301 -1.256 1.00 0.00 N ATOM 125 CA PRO A 12 -6.530 -7.735 -2.589 1.00 0.00 C ATOM 126 C PRO A 12 -5.637 -6.499 -2.548 1.00 0.00 C ATOM 127 O PRO A 12 -4.956 -6.181 -3.523 1.00 0.00 O ATOM 128 CB PRO A 12 -7.937 -7.363 -3.062 1.00 0.00 C ATOM 129 CG PRO A 12 -8.715 -7.151 -1.809 1.00 0.00 C ATOM 130 CD PRO A 12 -8.146 -8.112 -0.802 1.00 0.00 C ATOM 0 HA PRO A 12 -6.016 -8.436 -3.247 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.923 -6.463 -3.676 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.373 -8.156 -3.669 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -8.623 -6.122 -1.462 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.776 -7.339 -1.972 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.186 -7.705 0.209 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.696 -9.053 -0.789 1.00 0.00 H new ATOM 138 N TYR A 13 -5.646 -5.806 -1.415 1.00 0.00 N ATOM 139 CA TYR A 13 -4.838 -4.603 -1.248 1.00 0.00 C ATOM 140 C TYR A 13 -3.645 -4.870 -0.337 1.00 0.00 C ATOM 141 O TYR A 13 -3.769 -4.864 0.888 1.00 0.00 O ATOM 142 CB TYR A 13 -5.688 -3.468 -0.675 1.00 0.00 C ATOM 143 CG TYR A 13 -6.565 -2.789 -1.703 1.00 0.00 C ATOM 144 CD1 TYR A 13 -7.248 -3.528 -2.660 1.00 0.00 C ATOM 145 CD2 TYR A 13 -6.710 -1.407 -1.716 1.00 0.00 C ATOM 146 CE1 TYR A 13 -8.049 -2.911 -3.601 1.00 0.00 C ATOM 147 CE2 TYR A 13 -7.510 -0.782 -2.653 1.00 0.00 C ATOM 148 CZ TYR A 13 -8.177 -1.538 -3.593 1.00 0.00 C ATOM 149 OH TYR A 13 -8.975 -0.920 -4.529 1.00 0.00 O ATOM 0 H TYR A 13 -6.204 -6.056 -0.598 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.464 -4.308 -2.229 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.317 -3.864 0.122 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.030 -2.725 -0.223 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.151 -4.604 -2.669 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.189 -0.812 -0.981 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.572 -3.501 -4.339 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -7.612 0.293 -2.649 1.00 0.00 H new ATOM 0 HH TYR A 13 -8.958 0.049 -4.385 1.00 0.00 H new ATOM 159 N LYS A 14 -2.486 -5.105 -0.944 1.00 0.00 N ATOM 160 CA LYS A 14 -1.267 -5.373 -0.190 1.00 0.00 C ATOM 161 C LYS A 14 -0.102 -4.550 -0.729 1.00 0.00 C ATOM 162 O LYS A 14 0.074 -4.425 -1.941 1.00 0.00 O ATOM 163 CB LYS A 14 -0.924 -6.863 -0.249 1.00 0.00 C ATOM 164 CG LYS A 14 0.294 -7.240 0.578 1.00 0.00 C ATOM 165 CD LYS A 14 0.522 -8.742 0.581 1.00 0.00 C ATOM 166 CE LYS A 14 1.251 -9.192 1.838 1.00 0.00 C ATOM 167 NZ LYS A 14 1.405 -10.672 1.891 1.00 0.00 N ATOM 0 H LYS A 14 -2.366 -5.115 -1.957 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.441 -5.087 0.847 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.782 -7.439 0.099 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.750 -7.146 -1.287 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.175 -6.738 0.179 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.163 -6.889 1.602 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.436 -9.257 0.511 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.101 -9.025 -0.298 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.234 -8.723 1.875 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.703 -8.852 2.717 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.907 -10.938 2.762 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.466 -11.119 1.882 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.950 -10.994 1.066 1.00 0.00 H new ATOM 181 N CYS A 15 0.693 -3.993 0.178 1.00 0.00 N ATOM 182 CA CYS A 15 1.842 -3.182 -0.206 1.00 0.00 C ATOM 183 C CYS A 15 2.988 -4.063 -0.697 1.00 0.00 C ATOM 184 O CYS A 15 3.547 -4.853 0.063 1.00 0.00 O ATOM 185 CB CYS A 15 2.309 -2.330 0.976 1.00 0.00 C ATOM 186 SG CYS A 15 3.645 -1.161 0.567 1.00 0.00 S ATOM 0 H CYS A 15 0.562 -4.089 1.185 1.00 0.00 H new ATOM 0 HA CYS A 15 1.537 -2.525 -1.020 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.458 -1.771 1.366 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.650 -2.990 1.774 1.00 0.00 H new ATOM 0 HG CYS A 15 3.330 0.025 0.995 1.00 0.00 H new ATOM 191 N ASN A 16 3.333 -3.919 -1.972 1.00 0.00 N ATOM 192 CA ASN A 16 4.412 -4.700 -2.565 1.00 0.00 C ATOM 193 C ASN A 16 5.768 -4.248 -2.031 1.00 0.00 C ATOM 194 O ASN A 16 6.734 -5.011 -2.037 1.00 0.00 O ATOM 195 CB ASN A 16 4.384 -4.573 -4.089 1.00 0.00 C ATOM 196 CG ASN A 16 5.667 -5.062 -4.734 1.00 0.00 C ATOM 197 OD1 ASN A 16 6.432 -4.276 -5.293 1.00 0.00 O ATOM 198 ND2 ASN A 16 5.907 -6.365 -4.659 1.00 0.00 N ATOM 0 H ASN A 16 2.881 -3.269 -2.615 1.00 0.00 H new ATOM 0 HA ASN A 16 4.263 -5.745 -2.291 1.00 0.00 H new ATOM 0 HB2 ASN A 16 3.542 -5.143 -4.483 1.00 0.00 H new ATOM 0 HB3 ASN A 16 4.218 -3.531 -4.361 1.00 0.00 H new ATOM 0 HD21 ASN A 16 6.754 -6.752 -5.075 1.00 0.00 H new ATOM 0 HD22 ASN A 16 5.244 -6.979 -4.186 1.00 0.00 H new ATOM 205 N GLU A 17 5.831 -3.003 -1.570 1.00 0.00 N ATOM 206 CA GLU A 17 7.069 -2.450 -1.032 1.00 0.00 C ATOM 207 C GLU A 17 7.590 -3.303 0.121 1.00 0.00 C ATOM 208 O GLU A 17 8.748 -3.722 0.125 1.00 0.00 O ATOM 209 CB GLU A 17 6.848 -1.012 -0.559 1.00 0.00 C ATOM 210 CG GLU A 17 6.174 -0.128 -1.594 1.00 0.00 C ATOM 211 CD GLU A 17 6.945 -0.065 -2.899 1.00 0.00 C ATOM 212 OE1 GLU A 17 8.167 0.191 -2.854 1.00 0.00 O ATOM 213 OE2 GLU A 17 6.327 -0.271 -3.964 1.00 0.00 O ATOM 0 H GLU A 17 5.040 -2.359 -1.558 1.00 0.00 H new ATOM 0 HA GLU A 17 7.814 -2.452 -1.828 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.241 -1.025 0.346 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.810 -0.575 -0.291 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.169 -0.503 -1.788 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.066 0.879 -1.191 1.00 0.00 H new ATOM 220 N CYS A 18 6.727 -3.555 1.100 1.00 0.00 N ATOM 221 CA CYS A 18 7.098 -4.356 2.260 1.00 0.00 C ATOM 222 C CYS A 18 6.282 -5.644 2.315 1.00 0.00 C ATOM 223 O CYS A 18 6.832 -6.734 2.468 1.00 0.00 O ATOM 224 CB CYS A 18 6.892 -3.554 3.546 1.00 0.00 C ATOM 225 SG CYS A 18 5.226 -2.836 3.716 1.00 0.00 S ATOM 0 H CYS A 18 5.765 -3.216 1.113 1.00 0.00 H new ATOM 0 HA CYS A 18 8.152 -4.618 2.168 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.086 -4.202 4.401 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.628 -2.751 3.582 1.00 0.00 H new ATOM 0 HG CYS A 18 4.874 -2.286 2.592 1.00 0.00 H new ATOM 230 N GLY A 19 4.965 -5.511 2.189 1.00 0.00 N ATOM 231 CA GLY A 19 4.095 -6.671 2.226 1.00 0.00 C ATOM 232 C GLY A 19 3.080 -6.598 3.350 1.00 0.00 C ATOM 233 O GLY A 19 3.029 -7.478 4.210 1.00 0.00 O ATOM 0 H GLY A 19 4.485 -4.620 2.062 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.572 -6.760 1.274 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.699 -7.571 2.344 1.00 0.00 H new ATOM 237 N LYS A 20 2.269 -5.546 3.345 1.00 0.00 N ATOM 238 CA LYS A 20 1.250 -5.360 4.371 1.00 0.00 C ATOM 239 C LYS A 20 -0.122 -5.140 3.742 1.00 0.00 C ATOM 240 O LYS A 20 -0.273 -4.336 2.823 1.00 0.00 O ATOM 241 CB LYS A 20 1.609 -4.171 5.266 1.00 0.00 C ATOM 242 CG LYS A 20 2.522 -4.535 6.424 1.00 0.00 C ATOM 243 CD LYS A 20 3.096 -3.297 7.092 1.00 0.00 C ATOM 244 CE LYS A 20 4.252 -3.648 8.016 1.00 0.00 C ATOM 245 NZ LYS A 20 4.837 -2.437 8.657 1.00 0.00 N ATOM 0 H LYS A 20 2.298 -4.808 2.641 1.00 0.00 H new ATOM 0 HA LYS A 20 1.211 -6.265 4.977 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.092 -3.404 4.661 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.692 -3.734 5.661 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.966 -5.120 7.157 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.335 -5.165 6.063 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.438 -2.596 6.330 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.314 -2.793 7.661 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.905 -4.335 8.787 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.024 -4.168 7.450 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.622 -2.718 9.279 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.192 -1.792 7.922 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.107 -1.954 9.218 1.00 0.00 H new ATOM 259 N VAL A 21 -1.121 -5.859 4.245 1.00 0.00 N ATOM 260 CA VAL A 21 -2.481 -5.741 3.734 1.00 0.00 C ATOM 261 C VAL A 21 -3.300 -4.766 4.573 1.00 0.00 C ATOM 262 O VAL A 21 -2.936 -4.445 5.704 1.00 0.00 O ATOM 263 CB VAL A 21 -3.193 -7.106 3.712 1.00 0.00 C ATOM 264 CG1 VAL A 21 -2.667 -7.965 2.572 1.00 0.00 C ATOM 265 CG2 VAL A 21 -3.025 -7.816 5.047 1.00 0.00 C ATOM 0 H VAL A 21 -1.013 -6.529 5.006 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.405 -5.364 2.714 1.00 0.00 H new ATOM 0 HB VAL A 21 -4.257 -6.938 3.547 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -3.182 -8.926 2.573 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -2.844 -7.459 1.623 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.597 -8.127 2.702 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -3.535 -8.779 5.014 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.965 -7.973 5.245 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -3.455 -7.205 5.841 1.00 0.00 H new ATOM 275 N PHE A 22 -4.410 -4.298 4.010 1.00 0.00 N ATOM 276 CA PHE A 22 -5.282 -3.359 4.706 1.00 0.00 C ATOM 277 C PHE A 22 -6.735 -3.549 4.281 1.00 0.00 C ATOM 278 O PHE A 22 -7.018 -4.152 3.245 1.00 0.00 O ATOM 279 CB PHE A 22 -4.841 -1.920 4.430 1.00 0.00 C ATOM 280 CG PHE A 22 -3.408 -1.653 4.789 1.00 0.00 C ATOM 281 CD1 PHE A 22 -3.061 -1.276 6.077 1.00 0.00 C ATOM 282 CD2 PHE A 22 -2.406 -1.778 3.840 1.00 0.00 C ATOM 283 CE1 PHE A 22 -1.743 -1.030 6.411 1.00 0.00 C ATOM 284 CE2 PHE A 22 -1.087 -1.533 4.168 1.00 0.00 C ATOM 285 CZ PHE A 22 -0.755 -1.158 5.455 1.00 0.00 C ATOM 0 H PHE A 22 -4.726 -4.554 3.075 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.206 -3.555 5.775 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.990 -1.699 3.373 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.481 -1.239 4.991 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.830 -1.173 6.828 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.660 -2.071 2.832 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.486 -0.738 7.419 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.316 -1.635 3.419 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.276 -0.965 5.713 1.00 0.00 H new ATOM 295 N THR A 23 -7.655 -3.029 5.088 1.00 0.00 N ATOM 296 CA THR A 23 -9.078 -3.141 4.797 1.00 0.00 C ATOM 297 C THR A 23 -9.535 -2.038 3.850 1.00 0.00 C ATOM 298 O THR A 23 -10.237 -2.298 2.873 1.00 0.00 O ATOM 299 CB THR A 23 -9.921 -3.078 6.085 1.00 0.00 C ATOM 300 OG1 THR A 23 -9.706 -1.829 6.751 1.00 0.00 O ATOM 301 CG2 THR A 23 -9.567 -4.225 7.020 1.00 0.00 C ATOM 0 H THR A 23 -7.439 -2.526 5.949 1.00 0.00 H new ATOM 0 HA THR A 23 -9.227 -4.110 4.320 1.00 0.00 H new ATOM 0 HB THR A 23 -10.972 -3.166 5.810 1.00 0.00 H new ATOM 0 HG1 THR A 23 -10.247 -1.796 7.568 1.00 0.00 H new ATOM 0 HG21 THR A 23 -10.175 -4.160 7.922 1.00 0.00 H new ATOM 0 HG22 THR A 23 -9.760 -5.174 6.521 1.00 0.00 H new ATOM 0 HG23 THR A 23 -8.512 -4.164 7.288 1.00 0.00 H new ATOM 309 N GLN A 24 -9.132 -0.806 4.146 1.00 0.00 N ATOM 310 CA GLN A 24 -9.501 0.337 3.319 1.00 0.00 C ATOM 311 C GLN A 24 -8.288 0.883 2.573 1.00 0.00 C ATOM 312 O GLN A 24 -7.173 0.873 3.091 1.00 0.00 O ATOM 313 CB GLN A 24 -10.123 1.437 4.181 1.00 0.00 C ATOM 314 CG GLN A 24 -10.989 2.408 3.396 1.00 0.00 C ATOM 315 CD GLN A 24 -12.155 1.725 2.708 1.00 0.00 C ATOM 316 OE1 GLN A 24 -12.291 1.785 1.485 1.00 0.00 O ATOM 317 NE2 GLN A 24 -13.004 1.071 3.491 1.00 0.00 N ATOM 0 H GLN A 24 -8.551 -0.574 4.951 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.235 0.002 2.586 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.726 0.977 4.964 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -9.327 1.992 4.677 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -11.369 3.176 4.069 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -10.377 2.913 2.649 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -12.853 1.047 4.499 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -13.808 0.592 3.084 1.00 0.00 H new ATOM 326 N ASN A 25 -8.515 1.359 1.353 1.00 0.00 N ATOM 327 CA ASN A 25 -7.440 1.909 0.535 1.00 0.00 C ATOM 328 C ASN A 25 -6.761 3.077 1.243 1.00 0.00 C ATOM 329 O ASN A 25 -5.543 3.238 1.170 1.00 0.00 O ATOM 330 CB ASN A 25 -7.985 2.366 -0.820 1.00 0.00 C ATOM 331 CG ASN A 25 -6.880 2.706 -1.802 1.00 0.00 C ATOM 332 OD1 ASN A 25 -6.806 3.972 -2.193 1.00 0.00 O flip ATOM 333 ND2 ASN A 25 -6.104 1.839 -2.204 1.00 0.00 N flip ATOM 0 H ASN A 25 -9.433 1.375 0.909 1.00 0.00 H new ATOM 0 HA ASN A 25 -6.700 1.124 0.376 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -8.612 1.580 -1.240 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -8.622 3.239 -0.677 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -6.199 0.878 -1.876 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -5.366 2.082 -2.865 1.00 0.00 H new ATOM 340 N SER A 26 -7.558 3.891 1.929 1.00 0.00 N ATOM 341 CA SER A 26 -7.035 5.047 2.647 1.00 0.00 C ATOM 342 C SER A 26 -5.952 4.627 3.637 1.00 0.00 C ATOM 343 O SER A 26 -5.014 5.378 3.904 1.00 0.00 O ATOM 344 CB SER A 26 -8.164 5.768 3.386 1.00 0.00 C ATOM 345 OG SER A 26 -9.273 5.990 2.531 1.00 0.00 O ATOM 0 H SER A 26 -8.568 3.771 2.002 1.00 0.00 H new ATOM 0 HA SER A 26 -6.594 5.727 1.918 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.477 5.176 4.246 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.801 6.721 3.771 1.00 0.00 H new ATOM 0 HG SER A 26 -9.982 6.451 3.027 1.00 0.00 H new ATOM 351 N HIS A 27 -6.090 3.420 4.178 1.00 0.00 N ATOM 352 CA HIS A 27 -5.123 2.898 5.138 1.00 0.00 C ATOM 353 C HIS A 27 -3.809 2.547 4.448 1.00 0.00 C ATOM 354 O HIS A 27 -2.734 2.665 5.040 1.00 0.00 O ATOM 355 CB HIS A 27 -5.689 1.665 5.843 1.00 0.00 C ATOM 356 CG HIS A 27 -6.668 1.993 6.929 1.00 0.00 C ATOM 357 ND1 HIS A 27 -6.975 1.122 7.953 1.00 0.00 N ATOM 358 CD2 HIS A 27 -7.408 3.104 7.147 1.00 0.00 C ATOM 359 CE1 HIS A 27 -7.864 1.683 8.753 1.00 0.00 C ATOM 360 NE2 HIS A 27 -8.143 2.887 8.287 1.00 0.00 N ATOM 0 H HIS A 27 -6.861 2.786 3.968 1.00 0.00 H new ATOM 0 HA HIS A 27 -4.927 3.673 5.879 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -6.177 1.027 5.106 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -4.866 1.090 6.268 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -7.419 3.996 6.538 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -8.290 1.234 9.638 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -8.798 3.548 8.705 1.00 0.00 H new ATOM 368 N LEU A 28 -3.900 2.113 3.196 1.00 0.00 N ATOM 369 CA LEU A 28 -2.718 1.743 2.426 1.00 0.00 C ATOM 370 C LEU A 28 -2.110 2.963 1.742 1.00 0.00 C ATOM 371 O LEU A 28 -0.962 3.325 2.000 1.00 0.00 O ATOM 372 CB LEU A 28 -3.076 0.683 1.382 1.00 0.00 C ATOM 373 CG LEU A 28 -1.994 0.367 0.349 1.00 0.00 C ATOM 374 CD1 LEU A 28 -0.763 -0.214 1.026 1.00 0.00 C ATOM 375 CD2 LEU A 28 -2.528 -0.592 -0.705 1.00 0.00 C ATOM 0 H LEU A 28 -4.781 2.009 2.692 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.980 1.331 3.114 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.333 -0.239 1.903 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.971 1.010 0.853 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.707 1.296 -0.145 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.004 -0.433 0.275 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.368 0.506 1.743 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.034 -1.133 1.547 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.745 -0.806 -1.432 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.843 -1.520 -0.227 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.380 -0.138 -1.212 1.00 0.00 H new ATOM 387 N VAL A 29 -2.888 3.594 0.868 1.00 0.00 N ATOM 388 CA VAL A 29 -2.428 4.775 0.149 1.00 0.00 C ATOM 389 C VAL A 29 -1.523 5.634 1.025 1.00 0.00 C ATOM 390 O VAL A 29 -0.529 6.188 0.553 1.00 0.00 O ATOM 391 CB VAL A 29 -3.612 5.630 -0.341 1.00 0.00 C ATOM 392 CG1 VAL A 29 -4.129 6.519 0.779 1.00 0.00 C ATOM 393 CG2 VAL A 29 -3.204 6.463 -1.548 1.00 0.00 C ATOM 0 H VAL A 29 -3.840 3.306 0.641 1.00 0.00 H new ATOM 0 HA VAL A 29 -1.864 4.421 -0.714 1.00 0.00 H new ATOM 0 HB VAL A 29 -4.418 4.962 -0.644 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -4.965 7.115 0.414 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -4.462 5.899 1.611 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -3.331 7.181 1.116 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -4.052 7.061 -1.881 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -2.381 7.123 -1.273 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -2.886 5.803 -2.355 1.00 0.00 H new ATOM 403 N ARG A 30 -1.874 5.742 2.302 1.00 0.00 N ATOM 404 CA ARG A 30 -1.093 6.534 3.245 1.00 0.00 C ATOM 405 C ARG A 30 0.172 5.791 3.662 1.00 0.00 C ATOM 406 O ARG A 30 1.277 6.329 3.578 1.00 0.00 O ATOM 407 CB ARG A 30 -1.932 6.869 4.479 1.00 0.00 C ATOM 408 CG ARG A 30 -1.245 7.823 5.442 1.00 0.00 C ATOM 409 CD ARG A 30 -2.247 8.512 6.354 1.00 0.00 C ATOM 410 NE ARG A 30 -3.023 9.527 5.647 1.00 0.00 N ATOM 411 CZ ARG A 30 -3.847 10.377 6.251 1.00 0.00 C ATOM 412 NH1 ARG A 30 -4.000 10.333 7.568 1.00 0.00 N ATOM 413 NH2 ARG A 30 -4.518 11.272 5.539 1.00 0.00 N ATOM 0 H ARG A 30 -2.694 5.291 2.708 1.00 0.00 H new ATOM 0 HA ARG A 30 -0.802 7.460 2.750 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -2.876 7.308 4.157 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -2.173 5.946 5.006 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -0.521 7.275 6.044 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -0.689 8.572 4.879 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -2.923 7.769 6.777 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -1.719 8.975 7.188 1.00 0.00 H new ATOM 0 HE ARG A 30 -2.927 9.587 4.633 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -3.485 9.646 8.119 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -4.633 10.986 8.030 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -4.402 11.309 4.526 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -5.150 11.924 6.004 1.00 0.00 H new ATOM 427 N HIS A 31 0.003 4.552 4.114 1.00 0.00 N ATOM 428 CA HIS A 31 1.132 3.735 4.545 1.00 0.00 C ATOM 429 C HIS A 31 2.249 3.760 3.506 1.00 0.00 C ATOM 430 O HIS A 31 3.378 4.151 3.803 1.00 0.00 O ATOM 431 CB HIS A 31 0.682 2.295 4.792 1.00 0.00 C ATOM 432 CG HIS A 31 1.759 1.282 4.557 1.00 0.00 C ATOM 433 ND1 HIS A 31 2.484 0.703 5.577 1.00 0.00 N ATOM 434 CD2 HIS A 31 2.232 0.743 3.409 1.00 0.00 C ATOM 435 CE1 HIS A 31 3.357 -0.147 5.067 1.00 0.00 C ATOM 436 NE2 HIS A 31 3.224 -0.142 3.753 1.00 0.00 N ATOM 0 H HIS A 31 -0.904 4.092 4.191 1.00 0.00 H new ATOM 0 HA HIS A 31 1.516 4.152 5.476 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.328 2.205 5.819 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.164 2.071 4.142 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.892 0.967 2.409 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.060 -0.744 5.629 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.770 -0.704 3.100 1.00 0.00 H new ATOM 444 N ARG A 32 1.926 3.339 2.287 1.00 0.00 N ATOM 445 CA ARG A 32 2.902 3.311 1.205 1.00 0.00 C ATOM 446 C ARG A 32 3.883 4.474 1.327 1.00 0.00 C ATOM 447 O ARG A 32 5.055 4.350 0.975 1.00 0.00 O ATOM 448 CB ARG A 32 2.195 3.368 -0.151 1.00 0.00 C ATOM 449 CG ARG A 32 2.899 2.574 -1.239 1.00 0.00 C ATOM 450 CD ARG A 32 2.039 2.455 -2.487 1.00 0.00 C ATOM 451 NE ARG A 32 2.846 2.358 -3.701 1.00 0.00 N ATOM 452 CZ ARG A 32 2.356 1.998 -4.882 1.00 0.00 C ATOM 453 NH1 ARG A 32 1.069 1.705 -5.008 1.00 0.00 N ATOM 454 NH2 ARG A 32 3.154 1.933 -5.940 1.00 0.00 N ATOM 0 H ARG A 32 0.996 3.013 2.025 1.00 0.00 H new ATOM 0 HA ARG A 32 3.460 2.377 1.278 1.00 0.00 H new ATOM 0 HB2 ARG A 32 1.179 2.991 -0.037 1.00 0.00 H new ATOM 0 HB3 ARG A 32 2.115 4.408 -0.466 1.00 0.00 H new ATOM 0 HG2 ARG A 32 3.843 3.058 -1.491 1.00 0.00 H new ATOM 0 HG3 ARG A 32 3.141 1.579 -0.866 1.00 0.00 H new ATOM 0 HD2 ARG A 32 1.401 1.575 -2.405 1.00 0.00 H new ATOM 0 HD3 ARG A 32 1.381 3.321 -2.558 1.00 0.00 H new ATOM 0 HE ARG A 32 3.840 2.579 -3.638 1.00 0.00 H new ATOM 0 HH11 ARG A 32 0.453 1.756 -4.197 1.00 0.00 H new ATOM 0 HH12 ARG A 32 0.695 1.429 -5.916 1.00 0.00 H new ATOM 0 HH21 ARG A 32 4.144 2.159 -5.847 1.00 0.00 H new ATOM 0 HH22 ARG A 32 2.777 1.656 -6.847 1.00 0.00 H new ATOM 468 N GLY A 33 3.394 5.604 1.828 1.00 0.00 N ATOM 469 CA GLY A 33 4.240 6.772 1.987 1.00 0.00 C ATOM 470 C GLY A 33 5.556 6.447 2.666 1.00 0.00 C ATOM 471 O GLY A 33 6.622 6.819 2.177 1.00 0.00 O ATOM 0 H GLY A 33 2.427 5.731 2.127 1.00 0.00 H new ATOM 0 HA2 GLY A 33 4.438 7.209 1.008 1.00 0.00 H new ATOM 0 HA3 GLY A 33 3.710 7.524 2.571 1.00 0.00 H new ATOM 475 N ILE A 34 5.480 5.753 3.797 1.00 0.00 N ATOM 476 CA ILE A 34 6.675 5.379 4.544 1.00 0.00 C ATOM 477 C ILE A 34 7.816 5.005 3.604 1.00 0.00 C ATOM 478 O ILE A 34 8.989 5.181 3.934 1.00 0.00 O ATOM 479 CB ILE A 34 6.398 4.198 5.493 1.00 0.00 C ATOM 480 CG1 ILE A 34 6.162 2.916 4.692 1.00 0.00 C ATOM 481 CG2 ILE A 34 5.202 4.502 6.382 1.00 0.00 C ATOM 482 CD1 ILE A 34 6.282 1.656 5.520 1.00 0.00 C ATOM 0 H ILE A 34 4.605 5.439 4.216 1.00 0.00 H new ATOM 0 HA ILE A 34 6.964 6.249 5.134 1.00 0.00 H new ATOM 0 HB ILE A 34 7.270 4.050 6.130 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.169 2.954 4.245 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.879 2.872 3.872 1.00 0.00 H new ATOM 0 HG21 ILE A 34 5.019 3.658 7.047 1.00 0.00 H new ATOM 0 HG22 ILE A 34 5.407 5.393 6.975 1.00 0.00 H new ATOM 0 HG23 ILE A 34 4.322 4.673 5.762 1.00 0.00 H new ATOM 0 HD11 ILE A 34 6.102 0.787 4.888 1.00 0.00 H new ATOM 0 HD12 ILE A 34 7.284 1.594 5.946 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.547 1.678 6.324 1.00 0.00 H new ATOM 494 N HIS A 35 7.465 4.490 2.431 1.00 0.00 N ATOM 495 CA HIS A 35 8.460 4.093 1.441 1.00 0.00 C ATOM 496 C HIS A 35 8.866 5.280 0.573 1.00 0.00 C ATOM 497 O HIS A 35 10.053 5.530 0.360 1.00 0.00 O ATOM 498 CB HIS A 35 7.915 2.966 0.562 1.00 0.00 C ATOM 499 CG HIS A 35 7.541 1.736 1.330 1.00 0.00 C ATOM 500 ND1 HIS A 35 8.469 0.836 1.809 1.00 0.00 N ATOM 501 CD2 HIS A 35 6.330 1.259 1.702 1.00 0.00 C ATOM 502 CE1 HIS A 35 7.846 -0.142 2.442 1.00 0.00 C ATOM 503 NE2 HIS A 35 6.547 0.091 2.392 1.00 0.00 N ATOM 0 H HIS A 35 6.499 4.337 2.142 1.00 0.00 H new ATOM 0 HA HIS A 35 9.342 3.735 1.972 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.040 3.328 0.023 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.664 2.704 -0.185 1.00 0.00 H new ATOM 0 HD2 HIS A 35 5.372 1.712 1.495 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.318 -0.988 2.919 1.00 0.00 H new ATOM 0 HE2 HIS A 35 5.823 -0.500 2.799 1.00 0.00 H new