USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 194 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 145:sc= -0.36 USER MOD Set 1.2: A 16 CYS SG : rot -38:sc= -0.213 USER MOD Set 1.3: A 29 HIS : no HD1:sc= -2.05 K(o=-9,f=-13) USER MOD Set 1.4: A 33 HIS : no HE2:sc= -6.42! C(o=-9!,f=-13!) USER MOD Set 2.1: A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 21 THR OG1 : rot 180:sc= -0.0023 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 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= -0.224 K(o=-0.22,f=-1.3) USER MOD Single : A 30 GLN : amide:sc= -0.403 K(o=-0.4,f=-1.2!) USER MOD ----------------------------------------------------------------- ATOM 81 N LYS A 9 4.484 5.582 -5.219 1.00 0.00 N ATOM 82 CA LYS A 9 4.603 5.595 -3.766 1.00 0.00 C ATOM 83 C LYS A 9 5.493 4.455 -3.282 1.00 0.00 C ATOM 84 O LYS A 9 5.486 3.354 -3.833 1.00 0.00 O ATOM 85 CB LYS A 9 3.220 5.487 -3.120 1.00 0.00 C ATOM 86 CG LYS A 9 2.466 6.804 -3.072 1.00 0.00 C ATOM 87 CD LYS A 9 1.894 7.169 -4.432 1.00 0.00 C ATOM 88 CE LYS A 9 0.494 6.604 -4.617 1.00 0.00 C ATOM 89 NZ LYS A 9 -0.551 7.532 -4.103 1.00 0.00 N ATOM 0 HA LYS A 9 5.062 6.539 -3.472 1.00 0.00 H new ATOM 0 HB2 LYS A 9 2.626 4.758 -3.672 1.00 0.00 H new ATOM 0 HB3 LYS A 9 3.331 5.105 -2.105 1.00 0.00 H new ATOM 0 HG2 LYS A 9 1.658 6.736 -2.343 1.00 0.00 H new ATOM 0 HG3 LYS A 9 3.135 7.595 -2.733 1.00 0.00 H new ATOM 0 HD2 LYS A 9 1.867 8.254 -4.537 1.00 0.00 H new ATOM 0 HD3 LYS A 9 2.548 6.789 -5.217 1.00 0.00 H new ATOM 0 HE2 LYS A 9 0.318 6.409 -5.675 1.00 0.00 H new ATOM 0 HE3 LYS A 9 0.417 5.648 -4.099 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -1.491 7.111 -4.247 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -0.399 7.698 -3.088 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -0.494 8.436 -4.614 1.00 0.00 H new ATOM 103 N PRO A 10 6.277 4.721 -2.228 1.00 0.00 N ATOM 104 CA PRO A 10 7.186 3.729 -1.646 1.00 0.00 C ATOM 105 C PRO A 10 6.439 2.608 -0.931 1.00 0.00 C ATOM 106 O PRO A 10 6.707 1.427 -1.157 1.00 0.00 O ATOM 107 CB PRO A 10 8.009 4.544 -0.646 1.00 0.00 C ATOM 108 CG PRO A 10 7.136 5.696 -0.287 1.00 0.00 C ATOM 109 CD PRO A 10 6.338 6.012 -1.521 1.00 0.00 C ATOM 0 HA PRO A 10 7.786 3.231 -2.407 1.00 0.00 H new ATOM 0 HB2 PRO A 10 8.264 3.952 0.233 1.00 0.00 H new ATOM 0 HB3 PRO A 10 8.947 4.881 -1.087 1.00 0.00 H new ATOM 0 HG2 PRO A 10 6.481 5.444 0.547 1.00 0.00 H new ATOM 0 HG3 PRO A 10 7.731 6.555 0.023 1.00 0.00 H new ATOM 0 HD2 PRO A 10 5.343 6.381 -1.272 1.00 0.00 H new ATOM 0 HD3 PRO A 10 6.821 6.779 -2.126 1.00 0.00 H new ATOM 117 N TYR A 11 5.500 2.984 -0.070 1.00 0.00 N ATOM 118 CA TYR A 11 4.716 2.010 0.680 1.00 0.00 C ATOM 119 C TYR A 11 3.666 1.354 -0.212 1.00 0.00 C ATOM 120 O TYR A 11 3.023 2.018 -1.026 1.00 0.00 O ATOM 121 CB TYR A 11 4.037 2.681 1.875 1.00 0.00 C ATOM 122 CG TYR A 11 4.972 3.536 2.700 1.00 0.00 C ATOM 123 CD1 TYR A 11 5.167 4.878 2.398 1.00 0.00 C ATOM 124 CD2 TYR A 11 5.661 3.002 3.783 1.00 0.00 C ATOM 125 CE1 TYR A 11 6.021 5.663 3.148 1.00 0.00 C ATOM 126 CE2 TYR A 11 6.515 3.780 4.540 1.00 0.00 C ATOM 127 CZ TYR A 11 6.693 5.109 4.218 1.00 0.00 C ATOM 128 OH TYR A 11 7.543 5.888 4.969 1.00 0.00 O ATOM 0 H TYR A 11 5.263 3.957 0.126 1.00 0.00 H new ATOM 0 HA TYR A 11 5.394 1.238 1.043 1.00 0.00 H new ATOM 0 HB2 TYR A 11 3.215 3.299 1.515 1.00 0.00 H new ATOM 0 HB3 TYR A 11 3.602 1.912 2.514 1.00 0.00 H new ATOM 0 HD1 TYR A 11 4.641 5.315 1.562 1.00 0.00 H new ATOM 0 HD2 TYR A 11 5.526 1.961 4.037 1.00 0.00 H new ATOM 0 HE1 TYR A 11 6.162 6.704 2.898 1.00 0.00 H new ATOM 0 HE2 TYR A 11 7.041 3.350 5.380 1.00 0.00 H new ATOM 0 HH TYR A 11 7.936 5.347 5.685 1.00 0.00 H new ATOM 138 N VAL A 12 3.498 0.045 -0.053 1.00 0.00 N ATOM 139 CA VAL A 12 2.526 -0.703 -0.842 1.00 0.00 C ATOM 140 C VAL A 12 1.938 -1.857 -0.038 1.00 0.00 C ATOM 141 O VAL A 12 2.649 -2.787 0.345 1.00 0.00 O ATOM 142 CB VAL A 12 3.158 -1.259 -2.132 1.00 0.00 C ATOM 143 CG1 VAL A 12 2.130 -2.038 -2.937 1.00 0.00 C ATOM 144 CG2 VAL A 12 3.754 -0.131 -2.961 1.00 0.00 C ATOM 0 H VAL A 12 4.023 -0.520 0.615 1.00 0.00 H new ATOM 0 HA VAL A 12 1.731 -0.007 -1.108 1.00 0.00 H new ATOM 0 HB VAL A 12 3.962 -1.942 -1.858 1.00 0.00 H new ATOM 0 HG11 VAL A 12 2.595 -2.423 -3.845 1.00 0.00 H new ATOM 0 HG12 VAL A 12 1.755 -2.870 -2.340 1.00 0.00 H new ATOM 0 HG13 VAL A 12 1.303 -1.381 -3.204 1.00 0.00 H new ATOM 0 HG21 VAL A 12 4.196 -0.541 -3.869 1.00 0.00 H new ATOM 0 HG22 VAL A 12 2.970 0.578 -3.228 1.00 0.00 H new ATOM 0 HG23 VAL A 12 4.523 0.379 -2.381 1.00 0.00 H new ATOM 154 N CYS A 13 0.634 -1.792 0.213 1.00 0.00 N ATOM 155 CA CYS A 13 -0.051 -2.832 0.971 1.00 0.00 C ATOM 156 C CYS A 13 0.250 -4.213 0.395 1.00 0.00 C ATOM 157 O CYS A 13 0.674 -4.339 -0.753 1.00 0.00 O ATOM 158 CB CYS A 13 -1.561 -2.584 0.967 1.00 0.00 C ATOM 159 SG CYS A 13 -2.530 -3.882 1.799 1.00 0.00 S ATOM 0 H CYS A 13 0.031 -1.030 -0.098 1.00 0.00 H new ATOM 0 HA CYS A 13 0.314 -2.798 1.998 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.763 -1.628 1.451 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.901 -2.497 -0.065 1.00 0.00 H new ATOM 0 HG CYS A 13 -3.549 -3.344 2.401 1.00 0.00 H new ATOM 164 N SER A 14 0.026 -5.246 1.202 1.00 0.00 N ATOM 165 CA SER A 14 0.277 -6.617 0.775 1.00 0.00 C ATOM 166 C SER A 14 -1.035 -7.359 0.534 1.00 0.00 C ATOM 167 O SER A 14 -1.126 -8.210 -0.351 1.00 0.00 O ATOM 168 CB SER A 14 1.109 -7.357 1.824 1.00 0.00 C ATOM 169 OG SER A 14 1.852 -8.411 1.235 1.00 0.00 O ATOM 0 H SER A 14 -0.329 -5.159 2.154 1.00 0.00 H new ATOM 0 HA SER A 14 0.834 -6.584 -0.162 1.00 0.00 H new ATOM 0 HB2 SER A 14 1.788 -6.658 2.313 1.00 0.00 H new ATOM 0 HB3 SER A 14 0.453 -7.758 2.597 1.00 0.00 H new ATOM 0 HG SER A 14 2.376 -8.867 1.926 1.00 0.00 H new ATOM 175 N ASP A 15 -2.048 -7.029 1.328 1.00 0.00 N ATOM 176 CA ASP A 15 -3.355 -7.663 1.202 1.00 0.00 C ATOM 177 C ASP A 15 -3.927 -7.455 -0.197 1.00 0.00 C ATOM 178 O ASP A 15 -4.164 -8.414 -0.931 1.00 0.00 O ATOM 179 CB ASP A 15 -4.319 -7.104 2.249 1.00 0.00 C ATOM 180 CG ASP A 15 -5.370 -8.114 2.667 1.00 0.00 C ATOM 181 OD1 ASP A 15 -5.864 -8.852 1.790 1.00 0.00 O ATOM 182 OD2 ASP A 15 -5.699 -8.165 3.871 1.00 0.00 O ATOM 0 H ASP A 15 -1.989 -6.327 2.065 1.00 0.00 H new ATOM 0 HA ASP A 15 -3.230 -8.733 1.369 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -3.754 -6.788 3.126 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -4.810 -6.217 1.849 1.00 0.00 H new ATOM 187 N CYS A 16 -4.149 -6.195 -0.558 1.00 0.00 N ATOM 188 CA CYS A 16 -4.695 -5.860 -1.868 1.00 0.00 C ATOM 189 C CYS A 16 -3.591 -5.401 -2.816 1.00 0.00 C ATOM 190 O CYS A 16 -3.568 -5.776 -3.988 1.00 0.00 O ATOM 191 CB CYS A 16 -5.757 -4.766 -1.736 1.00 0.00 C ATOM 192 SG CYS A 16 -5.137 -3.211 -1.018 1.00 0.00 S ATOM 0 H CYS A 16 -3.959 -5.390 0.038 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.156 -6.757 -2.282 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -6.173 -4.558 -2.722 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -6.573 -5.139 -1.117 1.00 0.00 H new ATOM 0 HG CYS A 16 -4.289 -3.479 -0.070 1.00 0.00 H new ATOM 197 N GLY A 17 -2.676 -4.585 -2.300 1.00 0.00 N ATOM 198 CA GLY A 17 -1.582 -4.088 -3.114 1.00 0.00 C ATOM 199 C GLY A 17 -1.718 -2.612 -3.428 1.00 0.00 C ATOM 200 O GLY A 17 -1.224 -2.139 -4.453 1.00 0.00 O ATOM 0 H GLY A 17 -2.673 -4.260 -1.333 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -0.639 -4.261 -2.595 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.541 -4.652 -4.046 1.00 0.00 H new ATOM 204 N LYS A 18 -2.390 -1.880 -2.547 1.00 0.00 N ATOM 205 CA LYS A 18 -2.591 -0.448 -2.734 1.00 0.00 C ATOM 206 C LYS A 18 -1.357 0.336 -2.299 1.00 0.00 C ATOM 207 O LYS A 18 -0.764 0.051 -1.259 1.00 0.00 O ATOM 208 CB LYS A 18 -3.814 0.024 -1.944 1.00 0.00 C ATOM 209 CG LYS A 18 -4.278 1.421 -2.320 1.00 0.00 C ATOM 210 CD LYS A 18 -5.522 1.822 -1.545 1.00 0.00 C ATOM 211 CE LYS A 18 -5.691 3.333 -1.505 1.00 0.00 C ATOM 212 NZ LYS A 18 -6.634 3.757 -0.433 1.00 0.00 N ATOM 0 H LYS A 18 -2.806 -2.255 -1.695 1.00 0.00 H new ATOM 0 HA LYS A 18 -2.760 -0.266 -3.795 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -4.633 -0.677 -2.104 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.579 0.002 -0.880 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -3.479 2.136 -2.123 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -4.486 1.461 -3.389 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -6.400 1.369 -2.005 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -5.459 1.435 -0.528 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -4.721 3.803 -1.342 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -6.057 3.683 -2.470 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -6.722 4.793 -0.438 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -7.567 3.329 -0.602 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -6.272 3.445 0.491 1.00 0.00 H new ATOM 226 N ALA A 19 -0.977 1.325 -3.101 1.00 0.00 N ATOM 227 CA ALA A 19 0.184 2.152 -2.796 1.00 0.00 C ATOM 228 C ALA A 19 -0.202 3.339 -1.920 1.00 0.00 C ATOM 229 O ALA A 19 -1.316 3.856 -2.013 1.00 0.00 O ATOM 230 CB ALA A 19 0.840 2.635 -4.081 1.00 0.00 C ATOM 0 H ALA A 19 -1.456 1.573 -3.967 1.00 0.00 H new ATOM 0 HA ALA A 19 0.898 1.542 -2.243 1.00 0.00 H new ATOM 0 HB1 ALA A 19 1.706 3.251 -3.838 1.00 0.00 H new ATOM 0 HB2 ALA A 19 1.160 1.776 -4.671 1.00 0.00 H new ATOM 0 HB3 ALA A 19 0.125 3.224 -4.656 1.00 0.00 H new ATOM 236 N PHE A 20 0.724 3.765 -1.067 1.00 0.00 N ATOM 237 CA PHE A 20 0.479 4.890 -0.172 1.00 0.00 C ATOM 238 C PHE A 20 1.720 5.770 -0.053 1.00 0.00 C ATOM 239 O PHE A 20 2.834 5.273 0.121 1.00 0.00 O ATOM 240 CB PHE A 20 0.062 4.387 1.211 1.00 0.00 C ATOM 241 CG PHE A 20 -1.148 3.497 1.185 1.00 0.00 C ATOM 242 CD1 PHE A 20 -1.021 2.139 0.940 1.00 0.00 C ATOM 243 CD2 PHE A 20 -2.413 4.018 1.408 1.00 0.00 C ATOM 244 CE1 PHE A 20 -2.132 1.319 0.914 1.00 0.00 C ATOM 245 CE2 PHE A 20 -3.528 3.202 1.384 1.00 0.00 C ATOM 246 CZ PHE A 20 -3.387 1.850 1.138 1.00 0.00 C ATOM 0 H PHE A 20 1.651 3.348 -0.977 1.00 0.00 H new ATOM 0 HA PHE A 20 -0.330 5.488 -0.593 1.00 0.00 H new ATOM 0 HB2 PHE A 20 0.894 3.842 1.657 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -0.140 5.243 1.855 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -0.042 1.717 0.767 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -2.529 5.074 1.603 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -2.019 0.263 0.719 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -4.508 3.621 1.557 1.00 0.00 H new ATOM 0 HZ PHE A 20 -4.256 1.210 1.121 1.00 0.00 H new ATOM 256 N THR A 21 1.521 7.081 -0.147 1.00 0.00 N ATOM 257 CA THR A 21 2.622 8.030 -0.051 1.00 0.00 C ATOM 258 C THR A 21 3.196 8.067 1.361 1.00 0.00 C ATOM 259 O THR A 21 4.411 8.134 1.546 1.00 0.00 O ATOM 260 CB THR A 21 2.176 9.450 -0.448 1.00 0.00 C ATOM 261 OG1 THR A 21 1.529 9.421 -1.725 1.00 0.00 O ATOM 262 CG2 THR A 21 3.365 10.397 -0.499 1.00 0.00 C ATOM 0 H THR A 21 0.606 7.509 -0.290 1.00 0.00 H new ATOM 0 HA THR A 21 3.392 7.691 -0.744 1.00 0.00 H new ATOM 0 HB THR A 21 1.476 9.811 0.306 1.00 0.00 H new ATOM 0 HG1 THR A 21 1.247 10.327 -1.969 1.00 0.00 H new ATOM 0 HG21 THR A 21 3.025 11.393 -0.781 1.00 0.00 H new ATOM 0 HG22 THR A 21 3.838 10.440 0.482 1.00 0.00 H new ATOM 0 HG23 THR A 21 4.085 10.038 -1.234 1.00 0.00 H new ATOM 270 N PHE A 22 2.314 8.021 2.354 1.00 0.00 N ATOM 271 CA PHE A 22 2.734 8.049 3.750 1.00 0.00 C ATOM 272 C PHE A 22 2.490 6.699 4.419 1.00 0.00 C ATOM 273 O PHE A 22 1.500 6.023 4.137 1.00 0.00 O ATOM 274 CB PHE A 22 1.986 9.148 4.508 1.00 0.00 C ATOM 275 CG PHE A 22 2.301 10.533 4.020 1.00 0.00 C ATOM 276 CD1 PHE A 22 1.808 10.983 2.805 1.00 0.00 C ATOM 277 CD2 PHE A 22 3.089 11.385 4.776 1.00 0.00 C ATOM 278 CE1 PHE A 22 2.098 12.257 2.354 1.00 0.00 C ATOM 279 CE2 PHE A 22 3.382 12.660 4.329 1.00 0.00 C ATOM 280 CZ PHE A 22 2.884 13.097 3.117 1.00 0.00 C ATOM 0 H PHE A 22 1.305 7.964 2.218 1.00 0.00 H new ATOM 0 HA PHE A 22 3.803 8.261 3.777 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.914 8.975 4.418 1.00 0.00 H new ATOM 0 HB3 PHE A 22 2.232 9.080 5.568 1.00 0.00 H new ATOM 0 HD1 PHE A 22 1.191 10.331 2.204 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.479 11.049 5.726 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.710 12.595 1.405 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.000 13.314 4.927 1.00 0.00 H new ATOM 0 HZ PHE A 22 3.109 14.094 2.767 1.00 0.00 H new ATOM 290 N LYS A 23 3.400 6.311 5.305 1.00 0.00 N ATOM 291 CA LYS A 23 3.286 5.043 6.016 1.00 0.00 C ATOM 292 C LYS A 23 1.988 4.982 6.815 1.00 0.00 C ATOM 293 O LYS A 23 1.249 4.000 6.743 1.00 0.00 O ATOM 294 CB LYS A 23 4.482 4.849 6.950 1.00 0.00 C ATOM 295 CG LYS A 23 4.508 3.491 7.630 1.00 0.00 C ATOM 296 CD LYS A 23 5.887 3.171 8.184 1.00 0.00 C ATOM 297 CE LYS A 23 5.836 2.019 9.175 1.00 0.00 C ATOM 298 NZ LYS A 23 5.899 0.697 8.493 1.00 0.00 N ATOM 0 H LYS A 23 4.226 6.857 5.548 1.00 0.00 H new ATOM 0 HA LYS A 23 3.276 4.241 5.278 1.00 0.00 H new ATOM 0 HB2 LYS A 23 5.402 4.978 6.380 1.00 0.00 H new ATOM 0 HB3 LYS A 23 4.467 5.628 7.713 1.00 0.00 H new ATOM 0 HG2 LYS A 23 3.777 3.474 8.438 1.00 0.00 H new ATOM 0 HG3 LYS A 23 4.213 2.721 6.917 1.00 0.00 H new ATOM 0 HD2 LYS A 23 6.560 2.918 7.365 1.00 0.00 H new ATOM 0 HD3 LYS A 23 6.298 4.055 8.672 1.00 0.00 H new ATOM 0 HE2 LYS A 23 6.666 2.106 9.876 1.00 0.00 H new ATOM 0 HE3 LYS A 23 4.918 2.083 9.759 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 5.862 -0.062 9.203 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 5.093 0.603 7.843 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 6.787 0.625 7.956 1.00 0.00 H new ATOM 312 N SER A 24 1.716 6.038 7.575 1.00 0.00 N ATOM 313 CA SER A 24 0.508 6.103 8.389 1.00 0.00 C ATOM 314 C SER A 24 -0.723 5.737 7.566 1.00 0.00 C ATOM 315 O SER A 24 -1.570 4.962 8.008 1.00 0.00 O ATOM 316 CB SER A 24 0.341 7.504 8.981 1.00 0.00 C ATOM 317 OG SER A 24 0.374 8.493 7.967 1.00 0.00 O ATOM 0 H SER A 24 2.316 6.860 7.644 1.00 0.00 H new ATOM 0 HA SER A 24 0.608 5.382 9.201 1.00 0.00 H new ATOM 0 HB2 SER A 24 -0.604 7.564 9.521 1.00 0.00 H new ATOM 0 HB3 SER A 24 1.134 7.694 9.704 1.00 0.00 H new ATOM 0 HG SER A 24 0.264 9.379 8.371 1.00 0.00 H new ATOM 323 N GLN A 25 -0.813 6.301 6.365 1.00 0.00 N ATOM 324 CA GLN A 25 -1.940 6.035 5.480 1.00 0.00 C ATOM 325 C GLN A 25 -2.149 4.535 5.300 1.00 0.00 C ATOM 326 O GLN A 25 -3.280 4.047 5.325 1.00 0.00 O ATOM 327 CB GLN A 25 -1.714 6.697 4.119 1.00 0.00 C ATOM 328 CG GLN A 25 -1.903 8.205 4.138 1.00 0.00 C ATOM 329 CD GLN A 25 -3.311 8.612 4.526 1.00 0.00 C ATOM 330 OE1 GLN A 25 -4.253 7.830 4.397 1.00 0.00 O ATOM 331 NE2 GLN A 25 -3.461 9.842 5.004 1.00 0.00 N ATOM 0 H GLN A 25 -0.119 6.944 5.984 1.00 0.00 H new ATOM 0 HA GLN A 25 -2.836 6.456 5.937 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -0.704 6.470 3.777 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -2.402 6.262 3.394 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -1.195 8.647 4.839 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -1.671 8.609 3.153 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -2.652 10.456 5.094 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -4.385 10.172 5.281 1.00 0.00 H new ATOM 340 N LEU A 26 -1.052 3.807 5.120 1.00 0.00 N ATOM 341 CA LEU A 26 -1.115 2.361 4.935 1.00 0.00 C ATOM 342 C LEU A 26 -1.622 1.673 6.199 1.00 0.00 C ATOM 343 O LEU A 26 -2.605 0.932 6.161 1.00 0.00 O ATOM 344 CB LEU A 26 0.264 1.815 4.562 1.00 0.00 C ATOM 345 CG LEU A 26 0.415 0.294 4.597 1.00 0.00 C ATOM 346 CD1 LEU A 26 -0.552 -0.362 3.623 1.00 0.00 C ATOM 347 CD2 LEU A 26 1.848 -0.107 4.280 1.00 0.00 C ATOM 0 H LEU A 26 -0.109 4.194 5.098 1.00 0.00 H new ATOM 0 HA LEU A 26 -1.813 2.152 4.124 1.00 0.00 H new ATOM 0 HB2 LEU A 26 0.511 2.162 3.558 1.00 0.00 H new ATOM 0 HB3 LEU A 26 1.000 2.249 5.239 1.00 0.00 H new ATOM 0 HG LEU A 26 0.176 -0.052 5.602 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.430 -1.444 3.662 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.575 -0.102 3.896 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -0.345 -0.010 2.612 1.00 0.00 H new ATOM 0 HD21 LEU A 26 1.937 -1.193 4.309 1.00 0.00 H new ATOM 0 HD22 LEU A 26 2.115 0.252 3.286 1.00 0.00 H new ATOM 0 HD23 LEU A 26 2.520 0.332 5.017 1.00 0.00 H new ATOM 359 N ILE A 27 -0.947 1.924 7.315 1.00 0.00 N ATOM 360 CA ILE A 27 -1.331 1.331 8.590 1.00 0.00 C ATOM 361 C ILE A 27 -2.836 1.433 8.812 1.00 0.00 C ATOM 362 O ILE A 27 -3.482 0.467 9.217 1.00 0.00 O ATOM 363 CB ILE A 27 -0.603 2.007 9.767 1.00 0.00 C ATOM 364 CG1 ILE A 27 0.913 1.878 9.599 1.00 0.00 C ATOM 365 CG2 ILE A 27 -1.049 1.395 11.087 1.00 0.00 C ATOM 366 CD1 ILE A 27 1.700 2.833 10.468 1.00 0.00 C ATOM 0 H ILE A 27 -0.131 2.534 7.362 1.00 0.00 H new ATOM 0 HA ILE A 27 -1.042 0.281 8.550 1.00 0.00 H new ATOM 0 HB ILE A 27 -0.860 3.066 9.774 1.00 0.00 H new ATOM 0 HG12 ILE A 27 1.211 0.856 9.834 1.00 0.00 H new ATOM 0 HG13 ILE A 27 1.171 2.053 8.555 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -0.526 1.883 11.909 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -2.123 1.533 11.207 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -0.817 0.330 11.091 1.00 0.00 H new ATOM 0 HD11 ILE A 27 2.766 2.686 10.297 1.00 0.00 H new ATOM 0 HD12 ILE A 27 1.431 3.859 10.218 1.00 0.00 H new ATOM 0 HD13 ILE A 27 1.471 2.643 11.517 1.00 0.00 H new ATOM 378 N VAL A 28 -3.390 2.611 8.542 1.00 0.00 N ATOM 379 CA VAL A 28 -4.821 2.839 8.709 1.00 0.00 C ATOM 380 C VAL A 28 -5.628 2.027 7.704 1.00 0.00 C ATOM 381 O VAL A 28 -6.639 1.415 8.052 1.00 0.00 O ATOM 382 CB VAL A 28 -5.173 4.330 8.549 1.00 0.00 C ATOM 383 CG1 VAL A 28 -6.673 4.543 8.696 1.00 0.00 C ATOM 384 CG2 VAL A 28 -4.406 5.170 9.559 1.00 0.00 C ATOM 0 H VAL A 28 -2.870 3.422 8.207 1.00 0.00 H new ATOM 0 HA VAL A 28 -5.077 2.519 9.719 1.00 0.00 H new ATOM 0 HB VAL A 28 -4.881 4.649 7.549 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -6.903 5.602 8.580 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -7.198 3.972 7.931 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -6.993 4.208 9.683 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -4.667 6.221 9.431 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -4.665 4.852 10.569 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -3.335 5.040 9.402 1.00 0.00 H new ATOM 394 N HIS A 29 -5.176 2.023 6.454 1.00 0.00 N ATOM 395 CA HIS A 29 -5.856 1.284 5.396 1.00 0.00 C ATOM 396 C HIS A 29 -6.016 -0.185 5.777 1.00 0.00 C ATOM 397 O HIS A 29 -7.120 -0.728 5.738 1.00 0.00 O ATOM 398 CB HIS A 29 -5.080 1.401 4.084 1.00 0.00 C ATOM 399 CG HIS A 29 -5.371 0.295 3.116 1.00 0.00 C ATOM 400 ND1 HIS A 29 -6.549 0.209 2.404 1.00 0.00 N ATOM 401 CD2 HIS A 29 -4.629 -0.773 2.743 1.00 0.00 C ATOM 402 CE1 HIS A 29 -6.519 -0.866 1.636 1.00 0.00 C ATOM 403 NE2 HIS A 29 -5.364 -1.479 1.822 1.00 0.00 N ATOM 0 H HIS A 29 -4.341 2.523 6.149 1.00 0.00 H new ATOM 0 HA HIS A 29 -6.847 1.717 5.263 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -5.318 2.356 3.615 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -4.012 1.410 4.302 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -3.642 -1.024 3.103 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -7.305 -1.188 0.970 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -5.066 -2.337 1.357 1.00 0.00 H new ATOM 411 N GLN A 30 -4.908 -0.821 6.144 1.00 0.00 N ATOM 412 CA GLN A 30 -4.927 -2.226 6.530 1.00 0.00 C ATOM 413 C GLN A 30 -6.220 -2.573 7.261 1.00 0.00 C ATOM 414 O GLN A 30 -6.782 -3.651 7.071 1.00 0.00 O ATOM 415 CB GLN A 30 -3.723 -2.550 7.418 1.00 0.00 C ATOM 416 CG GLN A 30 -2.386 -2.365 6.720 1.00 0.00 C ATOM 417 CD GLN A 30 -1.240 -3.010 7.474 1.00 0.00 C ATOM 418 OE1 GLN A 30 -1.422 -4.015 8.162 1.00 0.00 O ATOM 419 NE2 GLN A 30 -0.050 -2.434 7.349 1.00 0.00 N ATOM 0 H GLN A 30 -3.987 -0.385 6.182 1.00 0.00 H new ATOM 0 HA GLN A 30 -4.872 -2.826 5.622 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -3.753 -1.914 8.303 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -3.804 -3.581 7.764 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -2.442 -2.790 5.718 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -2.186 -1.300 6.604 1.00 0.00 H new ATOM 0 HE21 GLN A 30 0.055 -1.602 6.768 1.00 0.00 H new ATOM 0 HE22 GLN A 30 0.759 -2.823 7.834 1.00 0.00 H new ATOM 428 N GLY A 31 -6.686 -1.652 8.099 1.00 0.00 N ATOM 429 CA GLY A 31 -7.910 -1.879 8.845 1.00 0.00 C ATOM 430 C GLY A 31 -9.053 -2.335 7.961 1.00 0.00 C ATOM 431 O GLY A 31 -9.706 -3.339 8.248 1.00 0.00 O ATOM 0 H GLY A 31 -6.238 -0.753 8.275 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -7.729 -2.629 9.615 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -8.195 -0.960 9.357 1.00 0.00 H new ATOM 435 N ILE A 32 -9.296 -1.597 6.883 1.00 0.00 N ATOM 436 CA ILE A 32 -10.369 -1.931 5.955 1.00 0.00 C ATOM 437 C ILE A 32 -10.426 -3.433 5.699 1.00 0.00 C ATOM 438 O ILE A 32 -11.498 -3.995 5.471 1.00 0.00 O ATOM 439 CB ILE A 32 -10.198 -1.199 4.611 1.00 0.00 C ATOM 440 CG1 ILE A 32 -9.043 -1.810 3.815 1.00 0.00 C ATOM 441 CG2 ILE A 32 -9.962 0.286 4.843 1.00 0.00 C ATOM 442 CD1 ILE A 32 -9.465 -2.954 2.920 1.00 0.00 C ATOM 0 H ILE A 32 -8.764 -0.764 6.631 1.00 0.00 H new ATOM 0 HA ILE A 32 -11.301 -1.608 6.420 1.00 0.00 H new ATOM 0 HB ILE A 32 -11.114 -1.315 4.032 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -8.582 -1.033 3.205 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -8.281 -2.164 4.509 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -9.843 0.790 3.884 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -10.814 0.711 5.373 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -9.059 0.422 5.439 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -8.596 -3.338 2.386 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -9.899 -3.749 3.526 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -10.204 -2.600 2.202 1.00 0.00 H new ATOM 454 N HIS A 33 -9.265 -4.080 5.740 1.00 0.00 N ATOM 455 CA HIS A 33 -9.183 -5.519 5.515 1.00 0.00 C ATOM 456 C HIS A 33 -9.667 -6.288 6.740 1.00 0.00 C ATOM 457 O HIS A 33 -10.572 -7.118 6.648 1.00 0.00 O ATOM 458 CB HIS A 33 -7.747 -5.922 5.178 1.00 0.00 C ATOM 459 CG HIS A 33 -7.249 -5.344 3.890 1.00 0.00 C ATOM 460 ND1 HIS A 33 -7.917 -5.487 2.692 1.00 0.00 N ATOM 461 CD2 HIS A 33 -6.141 -4.616 3.616 1.00 0.00 C ATOM 462 CE1 HIS A 33 -7.241 -4.873 1.737 1.00 0.00 C ATOM 463 NE2 HIS A 33 -6.159 -4.336 2.272 1.00 0.00 N ATOM 0 H HIS A 33 -8.369 -3.631 5.927 1.00 0.00 H new ATOM 0 HA HIS A 33 -9.829 -5.769 4.673 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -7.090 -5.604 5.987 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -7.686 -7.009 5.126 1.00 0.00 H new ATOM 0 HD1 HIS A 33 -8.796 -5.989 2.563 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -5.384 -4.312 4.323 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -7.525 -4.819 0.696 1.00 0.00 H new