USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 184 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 13 CYS SG : rot 174:sc= -0.696 USER MOD Set 1.2: A 16 CYS SG : rot -54:sc= -0.524 USER MOD Set 1.3: A 29 HIS : no HE2:sc= -1.71 K(o=-4.9,f=-5.5) USER MOD Set 1.4: A 33 HIS : no HD1:sc= -2 X(o=-4.9,f=-4.6) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 LYS NZ :NH3+ -162:sc= 0 (180deg=-0.301) USER MOD Single : A 25 GLN : amide:sc= -0.586 K(o=-0.59,f=-1.7!) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -0.0019 K(o=-0.0019,f=-0.76) USER MOD Single : A 32 THR OG1 : rot -81:sc= 1.14 USER MOD ----------------------------------------------------------------- ATOM 95 N PRO A 10 1.293 11.122 4.888 1.00 0.00 N ATOM 96 CA PRO A 10 1.785 10.946 3.519 1.00 0.00 C ATOM 97 C PRO A 10 2.108 9.490 3.201 1.00 0.00 C ATOM 98 O PRO A 10 2.466 9.156 2.071 1.00 0.00 O ATOM 99 CB PRO A 10 3.059 11.795 3.488 1.00 0.00 C ATOM 100 CG PRO A 10 3.513 11.848 4.906 1.00 0.00 C ATOM 101 CD PRO A 10 2.264 11.828 5.742 1.00 0.00 C ATOM 0 HA PRO A 10 1.042 11.240 2.778 1.00 0.00 H new ATOM 0 HB2 PRO A 10 3.818 11.347 2.846 1.00 0.00 H new ATOM 0 HB3 PRO A 10 2.860 12.793 3.098 1.00 0.00 H new ATOM 0 HG2 PRO A 10 4.154 10.999 5.142 1.00 0.00 H new ATOM 0 HG3 PRO A 10 4.095 12.750 5.096 1.00 0.00 H new ATOM 0 HD2 PRO A 10 2.421 11.308 6.687 1.00 0.00 H new ATOM 0 HD3 PRO A 10 1.927 12.836 5.985 1.00 0.00 H new ATOM 109 N TYR A 11 1.978 8.628 4.203 1.00 0.00 N ATOM 110 CA TYR A 11 2.258 7.208 4.030 1.00 0.00 C ATOM 111 C TYR A 11 1.266 6.357 4.819 1.00 0.00 C ATOM 112 O TYR A 11 1.239 6.398 6.048 1.00 0.00 O ATOM 113 CB TYR A 11 3.686 6.890 4.475 1.00 0.00 C ATOM 114 CG TYR A 11 4.708 7.894 3.993 1.00 0.00 C ATOM 115 CD1 TYR A 11 5.214 7.835 2.700 1.00 0.00 C ATOM 116 CD2 TYR A 11 5.169 8.902 4.831 1.00 0.00 C ATOM 117 CE1 TYR A 11 6.148 8.751 2.256 1.00 0.00 C ATOM 118 CE2 TYR A 11 6.102 9.823 4.395 1.00 0.00 C ATOM 119 CZ TYR A 11 6.589 9.743 3.107 1.00 0.00 C ATOM 120 OH TYR A 11 7.519 10.657 2.669 1.00 0.00 O ATOM 0 H TYR A 11 1.681 8.888 5.143 1.00 0.00 H new ATOM 0 HA TYR A 11 2.153 6.969 2.972 1.00 0.00 H new ATOM 0 HB2 TYR A 11 3.717 6.847 5.564 1.00 0.00 H new ATOM 0 HB3 TYR A 11 3.960 5.901 4.109 1.00 0.00 H new ATOM 0 HD1 TYR A 11 4.871 7.060 2.031 1.00 0.00 H new ATOM 0 HD2 TYR A 11 4.791 8.967 5.841 1.00 0.00 H new ATOM 0 HE1 TYR A 11 6.531 8.691 1.248 1.00 0.00 H new ATOM 0 HE2 TYR A 11 6.448 10.601 5.059 1.00 0.00 H new ATOM 0 HH TYR A 11 7.722 11.289 3.390 1.00 0.00 H new ATOM 130 N GLU A 12 0.455 5.587 4.100 1.00 0.00 N ATOM 131 CA GLU A 12 -0.539 4.727 4.733 1.00 0.00 C ATOM 132 C GLU A 12 -0.361 3.277 4.294 1.00 0.00 C ATOM 133 O GLU A 12 -0.303 2.980 3.100 1.00 0.00 O ATOM 134 CB GLU A 12 -1.951 5.205 4.391 1.00 0.00 C ATOM 135 CG GLU A 12 -3.011 4.720 5.366 1.00 0.00 C ATOM 136 CD GLU A 12 -4.331 5.448 5.203 1.00 0.00 C ATOM 137 OE1 GLU A 12 -4.325 6.697 5.206 1.00 0.00 O ATOM 138 OE2 GLU A 12 -5.370 4.768 5.073 1.00 0.00 O ATOM 0 H GLU A 12 0.466 5.541 3.081 1.00 0.00 H new ATOM 0 HA GLU A 12 -0.396 4.782 5.812 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -1.961 6.295 4.369 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -2.208 4.863 3.388 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -3.170 3.651 5.222 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -2.650 4.854 6.386 1.00 0.00 H new ATOM 145 N CYS A 13 -0.274 2.376 5.267 1.00 0.00 N ATOM 146 CA CYS A 13 -0.101 0.957 4.983 1.00 0.00 C ATOM 147 C CYS A 13 -1.370 0.365 4.377 1.00 0.00 C ATOM 148 O CYS A 13 -2.395 0.247 5.049 1.00 0.00 O ATOM 149 CB CYS A 13 0.267 0.201 6.262 1.00 0.00 C ATOM 150 SG CYS A 13 0.762 -1.530 5.986 1.00 0.00 S ATOM 0 H CYS A 13 -0.321 2.604 6.260 1.00 0.00 H new ATOM 0 HA CYS A 13 0.709 0.852 4.261 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.082 0.726 6.760 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.586 0.220 6.941 1.00 0.00 H new ATOM 0 HG CYS A 13 1.179 -2.046 7.104 1.00 0.00 H new ATOM 155 N SER A 14 -1.293 -0.006 3.103 1.00 0.00 N ATOM 156 CA SER A 14 -2.436 -0.582 2.405 1.00 0.00 C ATOM 157 C SER A 14 -2.540 -2.080 2.676 1.00 0.00 C ATOM 158 O SER A 14 -3.166 -2.817 1.915 1.00 0.00 O ATOM 159 CB SER A 14 -2.320 -0.332 0.900 1.00 0.00 C ATOM 160 OG SER A 14 -2.729 0.984 0.569 1.00 0.00 O ATOM 0 H SER A 14 -0.451 0.082 2.534 1.00 0.00 H new ATOM 0 HA SER A 14 -3.339 -0.099 2.778 1.00 0.00 H new ATOM 0 HB2 SER A 14 -1.289 -0.487 0.581 1.00 0.00 H new ATOM 0 HB3 SER A 14 -2.933 -1.053 0.360 1.00 0.00 H new ATOM 0 HG SER A 14 -2.644 1.120 -0.398 1.00 0.00 H new ATOM 166 N GLU A 15 -1.921 -2.522 3.766 1.00 0.00 N ATOM 167 CA GLU A 15 -1.942 -3.932 4.138 1.00 0.00 C ATOM 168 C GLU A 15 -2.857 -4.164 5.337 1.00 0.00 C ATOM 169 O GLU A 15 -3.639 -5.115 5.361 1.00 0.00 O ATOM 170 CB GLU A 15 -0.528 -4.419 4.459 1.00 0.00 C ATOM 171 CG GLU A 15 0.457 -4.223 3.319 1.00 0.00 C ATOM 172 CD GLU A 15 0.357 -5.312 2.268 1.00 0.00 C ATOM 173 OE1 GLU A 15 0.151 -6.485 2.646 1.00 0.00 O ATOM 174 OE2 GLU A 15 0.484 -4.991 1.068 1.00 0.00 O ATOM 0 H GLU A 15 -1.399 -1.924 4.407 1.00 0.00 H new ATOM 0 HA GLU A 15 -2.330 -4.499 3.292 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.162 -3.890 5.339 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.567 -5.477 4.716 1.00 0.00 H new ATOM 0 HG2 GLU A 15 0.278 -3.255 2.852 1.00 0.00 H new ATOM 0 HG3 GLU A 15 1.471 -4.201 3.719 1.00 0.00 H new ATOM 181 N CYS A 16 -2.753 -3.289 6.331 1.00 0.00 N ATOM 182 CA CYS A 16 -3.569 -3.397 7.535 1.00 0.00 C ATOM 183 C CYS A 16 -4.418 -2.145 7.731 1.00 0.00 C ATOM 184 O CYS A 16 -5.578 -2.225 8.134 1.00 0.00 O ATOM 185 CB CYS A 16 -2.680 -3.621 8.760 1.00 0.00 C ATOM 186 SG CYS A 16 -1.448 -2.308 9.035 1.00 0.00 S ATOM 0 H CYS A 16 -2.111 -2.496 6.327 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.236 -4.251 7.417 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.312 -3.702 9.644 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.162 -4.574 8.650 1.00 0.00 H new ATOM 0 HG CYS A 16 -0.743 -2.141 7.955 1.00 0.00 H new ATOM 191 N GLY A 17 -3.831 -0.987 7.444 1.00 0.00 N ATOM 192 CA GLY A 17 -4.547 0.266 7.595 1.00 0.00 C ATOM 193 C GLY A 17 -3.897 1.188 8.607 1.00 0.00 C ATOM 194 O GLY A 17 -4.564 2.024 9.216 1.00 0.00 O ATOM 0 H GLY A 17 -2.872 -0.895 7.109 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -4.598 0.770 6.630 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -5.572 0.060 7.902 1.00 0.00 H new ATOM 198 N LYS A 18 -2.589 1.034 8.790 1.00 0.00 N ATOM 199 CA LYS A 18 -1.847 1.859 9.736 1.00 0.00 C ATOM 200 C LYS A 18 -1.119 2.990 9.018 1.00 0.00 C ATOM 201 O LYS A 18 -0.288 2.749 8.142 1.00 0.00 O ATOM 202 CB LYS A 18 -0.843 1.003 10.512 1.00 0.00 C ATOM 203 CG LYS A 18 -1.473 0.186 11.626 1.00 0.00 C ATOM 204 CD LYS A 18 -0.439 -0.251 12.651 1.00 0.00 C ATOM 205 CE LYS A 18 -1.060 -1.121 13.733 1.00 0.00 C ATOM 206 NZ LYS A 18 -1.080 -2.558 13.346 1.00 0.00 N ATOM 0 H LYS A 18 -2.022 0.346 8.295 1.00 0.00 H new ATOM 0 HA LYS A 18 -2.560 2.296 10.435 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -0.340 0.329 9.818 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -0.077 1.652 10.937 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -2.247 0.775 12.117 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -1.961 -0.692 11.203 1.00 0.00 H new ATOM 0 HD2 LYS A 18 0.359 -0.802 12.153 1.00 0.00 H new ATOM 0 HD3 LYS A 18 0.017 0.628 13.107 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.499 -1.003 14.660 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -2.078 -0.784 13.930 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -1.511 -3.117 14.110 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -1.636 -2.675 12.475 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -0.107 -2.887 13.182 1.00 0.00 H new ATOM 220 N ALA A 19 -1.435 4.225 9.395 1.00 0.00 N ATOM 221 CA ALA A 19 -0.807 5.392 8.789 1.00 0.00 C ATOM 222 C ALA A 19 0.448 5.800 9.552 1.00 0.00 C ATOM 223 O ALA A 19 0.447 5.859 10.782 1.00 0.00 O ATOM 224 CB ALA A 19 -1.792 6.551 8.732 1.00 0.00 C ATOM 0 H ALA A 19 -2.122 4.443 10.117 1.00 0.00 H new ATOM 0 HA ALA A 19 -0.513 5.128 7.773 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -1.310 7.416 8.277 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.658 6.263 8.136 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.114 6.805 9.742 1.00 0.00 H new ATOM 230 N PHE A 20 1.519 6.079 8.816 1.00 0.00 N ATOM 231 CA PHE A 20 2.782 6.479 9.424 1.00 0.00 C ATOM 232 C PHE A 20 3.181 7.882 8.976 1.00 0.00 C ATOM 233 O PHE A 20 2.851 8.309 7.870 1.00 0.00 O ATOM 234 CB PHE A 20 3.885 5.482 9.063 1.00 0.00 C ATOM 235 CG PHE A 20 3.563 4.067 9.448 1.00 0.00 C ATOM 236 CD1 PHE A 20 2.629 3.335 8.732 1.00 0.00 C ATOM 237 CD2 PHE A 20 4.195 3.468 10.526 1.00 0.00 C ATOM 238 CE1 PHE A 20 2.331 2.032 9.083 1.00 0.00 C ATOM 239 CE2 PHE A 20 3.901 2.165 10.881 1.00 0.00 C ATOM 240 CZ PHE A 20 2.968 1.447 10.160 1.00 0.00 C ATOM 0 H PHE A 20 1.537 6.035 7.797 1.00 0.00 H new ATOM 0 HA PHE A 20 2.649 6.487 10.506 1.00 0.00 H new ATOM 0 HB2 PHE A 20 4.066 5.526 7.989 1.00 0.00 H new ATOM 0 HB3 PHE A 20 4.810 5.782 9.555 1.00 0.00 H new ATOM 0 HD1 PHE A 20 2.128 3.788 7.890 1.00 0.00 H new ATOM 0 HD2 PHE A 20 4.925 4.025 11.095 1.00 0.00 H new ATOM 0 HE1 PHE A 20 1.602 1.472 8.516 1.00 0.00 H new ATOM 0 HE2 PHE A 20 4.401 1.709 11.722 1.00 0.00 H new ATOM 0 HZ PHE A 20 2.736 0.429 10.438 1.00 0.00 H new ATOM 250 N ASN A 21 3.894 8.593 9.843 1.00 0.00 N ATOM 251 CA ASN A 21 4.338 9.949 9.537 1.00 0.00 C ATOM 252 C ASN A 21 5.441 9.935 8.483 1.00 0.00 C ATOM 253 O ASN A 21 5.431 10.737 7.549 1.00 0.00 O ATOM 254 CB ASN A 21 4.839 10.642 10.806 1.00 0.00 C ATOM 255 CG ASN A 21 3.705 11.173 11.661 1.00 0.00 C ATOM 256 OD1 ASN A 21 2.947 10.405 12.253 1.00 0.00 O ATOM 257 ND2 ASN A 21 3.584 12.494 11.728 1.00 0.00 N ATOM 0 H ASN A 21 4.177 8.254 10.762 1.00 0.00 H new ATOM 0 HA ASN A 21 3.487 10.503 9.140 1.00 0.00 H new ATOM 0 HB2 ASN A 21 5.433 9.939 11.390 1.00 0.00 H new ATOM 0 HB3 ASN A 21 5.499 11.465 10.531 1.00 0.00 H new ATOM 0 HD21 ASN A 21 2.839 12.910 12.287 1.00 0.00 H new ATOM 0 HD22 ASN A 21 4.236 13.092 11.220 1.00 0.00 H new ATOM 264 N ARG A 22 6.390 9.018 8.639 1.00 0.00 N ATOM 265 CA ARG A 22 7.500 8.900 7.701 1.00 0.00 C ATOM 266 C ARG A 22 7.352 7.650 6.838 1.00 0.00 C ATOM 267 O ARG A 22 6.618 6.725 7.186 1.00 0.00 O ATOM 268 CB ARG A 22 8.830 8.857 8.455 1.00 0.00 C ATOM 269 CG ARG A 22 9.043 10.042 9.383 1.00 0.00 C ATOM 270 CD ARG A 22 10.426 10.015 10.013 1.00 0.00 C ATOM 271 NE ARG A 22 10.717 11.244 10.747 1.00 0.00 N ATOM 272 CZ ARG A 22 10.115 11.583 11.881 1.00 0.00 C ATOM 273 NH1 ARG A 22 9.193 10.790 12.409 1.00 0.00 N ATOM 274 NH2 ARG A 22 10.434 12.718 12.490 1.00 0.00 N ATOM 0 H ARG A 22 6.413 8.346 9.406 1.00 0.00 H new ATOM 0 HA ARG A 22 7.487 9.774 7.050 1.00 0.00 H new ATOM 0 HB2 ARG A 22 8.878 7.937 9.038 1.00 0.00 H new ATOM 0 HB3 ARG A 22 9.646 8.820 7.733 1.00 0.00 H new ATOM 0 HG2 ARG A 22 8.914 10.970 8.826 1.00 0.00 H new ATOM 0 HG3 ARG A 22 8.285 10.033 10.166 1.00 0.00 H new ATOM 0 HD2 ARG A 22 10.500 9.163 10.689 1.00 0.00 H new ATOM 0 HD3 ARG A 22 11.176 9.871 9.235 1.00 0.00 H new ATOM 0 HE ARG A 22 11.421 11.877 10.368 1.00 0.00 H new ATOM 0 HH11 ARG A 22 8.944 9.917 11.944 1.00 0.00 H new ATOM 0 HH12 ARG A 22 8.732 11.053 13.280 1.00 0.00 H new ATOM 0 HH21 ARG A 22 11.142 13.331 12.087 1.00 0.00 H new ATOM 0 HH22 ARG A 22 9.971 12.977 13.361 1.00 0.00 H new ATOM 288 N LYS A 23 8.053 7.630 5.709 1.00 0.00 N ATOM 289 CA LYS A 23 8.001 6.495 4.796 1.00 0.00 C ATOM 290 C LYS A 23 8.746 5.297 5.375 1.00 0.00 C ATOM 291 O LYS A 23 8.213 4.188 5.425 1.00 0.00 O ATOM 292 CB LYS A 23 8.603 6.877 3.441 1.00 0.00 C ATOM 293 CG LYS A 23 8.138 5.990 2.298 1.00 0.00 C ATOM 294 CD LYS A 23 8.577 6.541 0.952 1.00 0.00 C ATOM 295 CE LYS A 23 8.171 5.618 -0.187 1.00 0.00 C ATOM 296 NZ LYS A 23 9.186 4.555 -0.427 1.00 0.00 N ATOM 0 H LYS A 23 8.664 8.388 5.405 1.00 0.00 H new ATOM 0 HA LYS A 23 6.956 6.219 4.658 1.00 0.00 H new ATOM 0 HB2 LYS A 23 8.344 7.911 3.216 1.00 0.00 H new ATOM 0 HB3 LYS A 23 9.690 6.828 3.509 1.00 0.00 H new ATOM 0 HG2 LYS A 23 8.539 4.985 2.429 1.00 0.00 H new ATOM 0 HG3 LYS A 23 7.052 5.905 2.321 1.00 0.00 H new ATOM 0 HD2 LYS A 23 8.135 7.526 0.799 1.00 0.00 H new ATOM 0 HD3 LYS A 23 9.659 6.673 0.947 1.00 0.00 H new ATOM 0 HE2 LYS A 23 7.210 5.158 0.043 1.00 0.00 H new ATOM 0 HE3 LYS A 23 8.035 6.202 -1.097 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 9.043 4.145 -1.372 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 10.140 4.966 -0.369 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 9.086 3.810 0.292 1.00 0.00 H new ATOM 310 N ASP A 24 9.979 5.527 5.812 1.00 0.00 N ATOM 311 CA ASP A 24 10.795 4.466 6.390 1.00 0.00 C ATOM 312 C ASP A 24 10.015 3.696 7.451 1.00 0.00 C ATOM 313 O ASP A 24 9.994 2.466 7.449 1.00 0.00 O ATOM 314 CB ASP A 24 12.070 5.050 7.001 1.00 0.00 C ATOM 315 CG ASP A 24 13.092 3.982 7.338 1.00 0.00 C ATOM 316 OD1 ASP A 24 13.084 2.922 6.678 1.00 0.00 O ATOM 317 OD2 ASP A 24 13.901 4.206 8.263 1.00 0.00 O ATOM 0 H ASP A 24 10.435 6.439 5.777 1.00 0.00 H new ATOM 0 HA ASP A 24 11.066 3.775 5.592 1.00 0.00 H new ATOM 0 HB2 ASP A 24 12.510 5.763 6.304 1.00 0.00 H new ATOM 0 HB3 ASP A 24 11.816 5.604 7.905 1.00 0.00 H new ATOM 322 N GLN A 25 9.375 4.430 8.357 1.00 0.00 N ATOM 323 CA GLN A 25 8.595 3.816 9.424 1.00 0.00 C ATOM 324 C GLN A 25 7.628 2.779 8.864 1.00 0.00 C ATOM 325 O GLN A 25 7.488 1.685 9.413 1.00 0.00 O ATOM 326 CB GLN A 25 7.823 4.884 10.200 1.00 0.00 C ATOM 327 CG GLN A 25 8.718 5.864 10.941 1.00 0.00 C ATOM 328 CD GLN A 25 9.646 5.179 11.925 1.00 0.00 C ATOM 329 OE1 GLN A 25 10.618 4.532 11.532 1.00 0.00 O ATOM 330 NE2 GLN A 25 9.350 5.316 13.212 1.00 0.00 N ATOM 0 H GLN A 25 9.382 5.450 8.373 1.00 0.00 H new ATOM 0 HA GLN A 25 9.286 3.313 10.101 1.00 0.00 H new ATOM 0 HB2 GLN A 25 7.188 5.437 9.507 1.00 0.00 H new ATOM 0 HB3 GLN A 25 7.163 4.395 10.916 1.00 0.00 H new ATOM 0 HG2 GLN A 25 9.311 6.426 10.219 1.00 0.00 H new ATOM 0 HG3 GLN A 25 8.098 6.585 11.474 1.00 0.00 H new ATOM 0 HE21 GLN A 25 8.535 5.861 13.493 1.00 0.00 H new ATOM 0 HE22 GLN A 25 9.938 4.876 13.920 1.00 0.00 H new ATOM 339 N LEU A 26 6.962 3.129 7.769 1.00 0.00 N ATOM 340 CA LEU A 26 6.006 2.228 7.134 1.00 0.00 C ATOM 341 C LEU A 26 6.722 1.061 6.461 1.00 0.00 C ATOM 342 O LEU A 26 6.325 -0.094 6.612 1.00 0.00 O ATOM 343 CB LEU A 26 5.165 2.987 6.106 1.00 0.00 C ATOM 344 CG LEU A 26 4.364 2.127 5.128 1.00 0.00 C ATOM 345 CD1 LEU A 26 3.154 1.519 5.819 1.00 0.00 C ATOM 346 CD2 LEU A 26 3.935 2.951 3.923 1.00 0.00 C ATOM 0 H LEU A 26 7.066 4.030 7.302 1.00 0.00 H new ATOM 0 HA LEU A 26 5.350 1.830 7.908 1.00 0.00 H new ATOM 0 HB2 LEU A 26 4.471 3.635 6.641 1.00 0.00 H new ATOM 0 HB3 LEU A 26 5.827 3.634 5.531 1.00 0.00 H new ATOM 0 HG LEU A 26 5.003 1.315 4.780 1.00 0.00 H new ATOM 0 HD11 LEU A 26 2.596 0.910 5.107 1.00 0.00 H new ATOM 0 HD12 LEU A 26 3.485 0.895 6.649 1.00 0.00 H new ATOM 0 HD13 LEU A 26 2.512 2.315 6.197 1.00 0.00 H new ATOM 0 HD21 LEU A 26 3.366 2.323 3.237 1.00 0.00 H new ATOM 0 HD22 LEU A 26 3.314 3.783 4.254 1.00 0.00 H new ATOM 0 HD23 LEU A 26 4.818 3.338 3.414 1.00 0.00 H new ATOM 358 N ILE A 27 7.780 1.372 5.719 1.00 0.00 N ATOM 359 CA ILE A 27 8.553 0.349 5.025 1.00 0.00 C ATOM 360 C ILE A 27 8.978 -0.761 5.981 1.00 0.00 C ATOM 361 O ILE A 27 8.715 -1.938 5.737 1.00 0.00 O ATOM 362 CB ILE A 27 9.806 0.946 4.359 1.00 0.00 C ATOM 363 CG1 ILE A 27 9.408 2.013 3.337 1.00 0.00 C ATOM 364 CG2 ILE A 27 10.627 -0.150 3.697 1.00 0.00 C ATOM 365 CD1 ILE A 27 10.571 2.853 2.857 1.00 0.00 C ATOM 0 H ILE A 27 8.121 2.324 5.583 1.00 0.00 H new ATOM 0 HA ILE A 27 7.906 -0.068 4.253 1.00 0.00 H new ATOM 0 HB ILE A 27 10.418 1.417 5.128 1.00 0.00 H new ATOM 0 HG12 ILE A 27 8.943 1.527 2.479 1.00 0.00 H new ATOM 0 HG13 ILE A 27 8.657 2.667 3.780 1.00 0.00 H new ATOM 0 HG21 ILE A 27 11.509 0.288 3.231 1.00 0.00 H new ATOM 0 HG22 ILE A 27 10.936 -0.877 4.448 1.00 0.00 H new ATOM 0 HG23 ILE A 27 10.024 -0.648 2.937 1.00 0.00 H new ATOM 0 HD11 ILE A 27 10.215 3.588 2.135 1.00 0.00 H new ATOM 0 HD12 ILE A 27 11.023 3.367 3.705 1.00 0.00 H new ATOM 0 HD13 ILE A 27 11.314 2.210 2.384 1.00 0.00 H new ATOM 377 N SER A 28 9.635 -0.376 7.070 1.00 0.00 N ATOM 378 CA SER A 28 10.099 -1.339 8.063 1.00 0.00 C ATOM 379 C SER A 28 8.927 -2.118 8.653 1.00 0.00 C ATOM 380 O SER A 28 9.041 -3.310 8.939 1.00 0.00 O ATOM 381 CB SER A 28 10.865 -0.625 9.178 1.00 0.00 C ATOM 382 OG SER A 28 12.223 -0.433 8.822 1.00 0.00 O ATOM 0 H SER A 28 9.858 0.595 7.288 1.00 0.00 H new ATOM 0 HA SER A 28 10.767 -2.043 7.566 1.00 0.00 H new ATOM 0 HB2 SER A 28 10.400 0.339 9.383 1.00 0.00 H new ATOM 0 HB3 SER A 28 10.806 -1.209 10.096 1.00 0.00 H new ATOM 0 HG SER A 28 12.690 0.027 9.550 1.00 0.00 H new ATOM 388 N HIS A 29 7.801 -1.435 8.833 1.00 0.00 N ATOM 389 CA HIS A 29 6.607 -2.062 9.388 1.00 0.00 C ATOM 390 C HIS A 29 6.068 -3.134 8.446 1.00 0.00 C ATOM 391 O HIS A 29 5.794 -4.258 8.864 1.00 0.00 O ATOM 392 CB HIS A 29 5.530 -1.010 9.653 1.00 0.00 C ATOM 393 CG HIS A 29 4.137 -1.559 9.626 1.00 0.00 C ATOM 394 ND1 HIS A 29 3.659 -2.447 10.566 1.00 0.00 N ATOM 395 CD2 HIS A 29 3.116 -1.341 8.764 1.00 0.00 C ATOM 396 CE1 HIS A 29 2.405 -2.752 10.284 1.00 0.00 C ATOM 397 NE2 HIS A 29 2.051 -2.094 9.195 1.00 0.00 N ATOM 0 H HIS A 29 7.690 -0.448 8.603 1.00 0.00 H new ATOM 0 HA HIS A 29 6.880 -2.537 10.330 1.00 0.00 H new ATOM 0 HB2 HIS A 29 5.712 -0.552 10.625 1.00 0.00 H new ATOM 0 HB3 HIS A 29 5.615 -0.219 8.907 1.00 0.00 H new ATOM 0 HD1 HIS A 29 4.191 -2.812 11.356 1.00 0.00 H new ATOM 0 HD2 HIS A 29 3.135 -0.695 7.899 1.00 0.00 H new ATOM 0 HE1 HIS A 29 1.776 -3.425 10.848 1.00 0.00 H new ATOM 405 N GLN A 30 5.918 -2.776 7.175 1.00 0.00 N ATOM 406 CA GLN A 30 5.409 -3.707 6.175 1.00 0.00 C ATOM 407 C GLN A 30 6.031 -5.089 6.352 1.00 0.00 C ATOM 408 O GLN A 30 5.335 -6.103 6.312 1.00 0.00 O ATOM 409 CB GLN A 30 5.696 -3.183 4.767 1.00 0.00 C ATOM 410 CG GLN A 30 4.756 -2.071 4.329 1.00 0.00 C ATOM 411 CD GLN A 30 5.102 -1.519 2.960 1.00 0.00 C ATOM 412 OE1 GLN A 30 5.839 -2.142 2.195 1.00 0.00 O ATOM 413 NE2 GLN A 30 4.571 -0.344 2.644 1.00 0.00 N ATOM 0 H GLN A 30 6.141 -1.849 6.814 1.00 0.00 H new ATOM 0 HA GLN A 30 4.331 -3.793 6.310 1.00 0.00 H new ATOM 0 HB2 GLN A 30 6.722 -2.817 4.726 1.00 0.00 H new ATOM 0 HB3 GLN A 30 5.624 -4.009 4.059 1.00 0.00 H new ATOM 0 HG2 GLN A 30 3.734 -2.449 4.316 1.00 0.00 H new ATOM 0 HG3 GLN A 30 4.789 -1.264 5.061 1.00 0.00 H new ATOM 0 HE21 GLN A 30 3.965 0.137 3.309 1.00 0.00 H new ATOM 0 HE22 GLN A 30 4.769 0.077 1.736 1.00 0.00 H new ATOM 422 N ARG A 31 7.346 -5.120 6.546 1.00 0.00 N ATOM 423 CA ARG A 31 8.061 -6.377 6.728 1.00 0.00 C ATOM 424 C ARG A 31 7.202 -7.388 7.481 1.00 0.00 C ATOM 425 O ARG A 31 7.220 -8.582 7.180 1.00 0.00 O ATOM 426 CB ARG A 31 9.369 -6.140 7.485 1.00 0.00 C ATOM 427 CG ARG A 31 10.418 -5.400 6.670 1.00 0.00 C ATOM 428 CD ARG A 31 11.713 -5.233 7.450 1.00 0.00 C ATOM 429 NE ARG A 31 11.535 -4.398 8.635 1.00 0.00 N ATOM 430 CZ ARG A 31 11.145 -4.870 9.815 1.00 0.00 C ATOM 431 NH1 ARG A 31 10.896 -6.163 9.965 1.00 0.00 N ATOM 432 NH2 ARG A 31 11.006 -4.047 10.846 1.00 0.00 N ATOM 0 H ARG A 31 7.937 -4.289 6.581 1.00 0.00 H new ATOM 0 HA ARG A 31 8.288 -6.782 5.742 1.00 0.00 H new ATOM 0 HB2 ARG A 31 9.157 -5.572 8.391 1.00 0.00 H new ATOM 0 HB3 ARG A 31 9.776 -7.101 7.799 1.00 0.00 H new ATOM 0 HG2 ARG A 31 10.615 -5.946 5.747 1.00 0.00 H new ATOM 0 HG3 ARG A 31 10.035 -4.420 6.385 1.00 0.00 H new ATOM 0 HD2 ARG A 31 12.084 -6.213 7.750 1.00 0.00 H new ATOM 0 HD3 ARG A 31 12.470 -4.789 6.804 1.00 0.00 H new ATOM 0 HE ARG A 31 11.720 -3.398 8.553 1.00 0.00 H new ATOM 0 HH11 ARG A 31 11.004 -6.798 9.174 1.00 0.00 H new ATOM 0 HH12 ARG A 31 10.597 -6.523 10.871 1.00 0.00 H new ATOM 0 HH21 ARG A 31 11.198 -3.052 10.734 1.00 0.00 H new ATOM 0 HH22 ARG A 31 10.707 -4.410 11.751 1.00 0.00 H new ATOM 446 N THR A 32 6.449 -6.902 8.463 1.00 0.00 N ATOM 447 CA THR A 32 5.584 -7.763 9.260 1.00 0.00 C ATOM 448 C THR A 32 4.642 -8.569 8.374 1.00 0.00 C ATOM 449 O THR A 32 4.548 -9.791 8.500 1.00 0.00 O ATOM 450 CB THR A 32 4.751 -6.945 10.265 1.00 0.00 C ATOM 451 OG1 THR A 32 3.953 -5.980 9.570 1.00 0.00 O ATOM 452 CG2 THR A 32 5.651 -6.239 11.267 1.00 0.00 C ATOM 0 H THR A 32 6.421 -5.917 8.725 1.00 0.00 H new ATOM 0 HA THR A 32 6.235 -8.445 9.807 1.00 0.00 H new ATOM 0 HB THR A 32 4.100 -7.632 10.806 1.00 0.00 H new ATOM 0 HG1 THR A 32 4.501 -5.197 9.353 1.00 0.00 H new ATOM 0 HG21 THR A 32 5.040 -5.668 11.966 1.00 0.00 H new ATOM 0 HG22 THR A 32 6.235 -6.978 11.815 1.00 0.00 H new ATOM 0 HG23 THR A 32 6.324 -5.564 10.739 1.00 0.00 H new ATOM 460 N HIS A 33 3.946 -7.879 7.476 1.00 0.00 N ATOM 461 CA HIS A 33 3.011 -8.532 6.566 1.00 0.00 C ATOM 462 C HIS A 33 3.750 -9.447 5.594 1.00 0.00 C ATOM 463 O HIS A 33 3.514 -10.654 5.561 1.00 0.00 O ATOM 464 CB HIS A 33 2.206 -7.488 5.792 1.00 0.00 C ATOM 465 CG HIS A 33 1.473 -6.524 6.672 1.00 0.00 C ATOM 466 ND1 HIS A 33 0.545 -6.919 7.612 1.00 0.00 N ATOM 467 CD2 HIS A 33 1.536 -5.174 6.753 1.00 0.00 C ATOM 468 CE1 HIS A 33 0.068 -5.854 8.232 1.00 0.00 C ATOM 469 NE2 HIS A 33 0.654 -4.782 7.729 1.00 0.00 N ATOM 0 H HIS A 33 4.012 -6.868 7.359 1.00 0.00 H new ATOM 0 HA HIS A 33 2.327 -9.138 7.160 1.00 0.00 H new ATOM 0 HB2 HIS A 33 2.880 -6.932 5.140 1.00 0.00 H new ATOM 0 HB3 HIS A 33 1.489 -7.998 5.149 1.00 0.00 H new ATOM 0 HD2 HIS A 33 2.164 -4.526 6.160 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -0.674 -5.859 9.016 1.00 0.00 H new ATOM 0 HE2 HIS A 33 0.479 -3.820 8.019 1.00 0.00 H new