USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 212 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 -21:sc= -0.288 USER MOD Set 1.2: A 16 CYS SG : rot 174:sc= -0.465 USER MOD Set 1.3: A 29 HIS : no HD1:sc= -0.685 K(o=-8.2,f=-17!) USER MOD Set 1.4: A 33 HIS : no HD1:sc= -6.71! C(o=-8.2!,f=-8.4!) USER MOD Single : A 9 LYS NZ :NH3+ 160:sc= -0.168 (180deg=-0.712) USER MOD Single : A 11 TYR OH : rot 180:sc= -0.0173 USER MOD Single : A 14 ASN : amide:sc= 0 K(o=0,f=-0.75) 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= -0.966 K(o=-0.97,f=-3!) USER MOD Single : A 34 THR OG1 : rot -48:sc= 0.809 USER MOD ----------------------------------------------------------------- ATOM 83 N LYS A 9 -12.945 2.188 7.580 1.00 0.00 N ATOM 84 CA LYS A 9 -11.658 2.750 7.189 1.00 0.00 C ATOM 85 C LYS A 9 -11.844 3.928 6.238 1.00 0.00 C ATOM 86 O LYS A 9 -11.990 3.762 5.027 1.00 0.00 O ATOM 87 CB LYS A 9 -10.790 1.678 6.525 1.00 0.00 C ATOM 88 CG LYS A 9 -10.397 0.548 7.461 1.00 0.00 C ATOM 89 CD LYS A 9 -9.449 -0.430 6.787 1.00 0.00 C ATOM 90 CE LYS A 9 -9.222 -1.666 7.644 1.00 0.00 C ATOM 91 NZ LYS A 9 -10.504 -2.324 8.021 1.00 0.00 N ATOM 0 HA LYS A 9 -11.158 3.108 8.089 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -11.329 1.262 5.673 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -9.886 2.145 6.133 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -9.923 0.960 8.352 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -11.292 0.020 7.791 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -9.857 -0.726 5.820 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -8.495 0.061 6.594 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -8.596 -2.374 7.101 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -8.678 -1.387 8.546 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -10.320 -3.309 8.298 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -10.934 -1.815 8.819 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -11.154 -2.308 7.209 1.00 0.00 H new ATOM 105 N PRO A 10 -11.839 5.147 6.798 1.00 0.00 N ATOM 106 CA PRO A 10 -12.004 6.377 6.017 1.00 0.00 C ATOM 107 C PRO A 10 -10.797 6.669 5.133 1.00 0.00 C ATOM 108 O PRO A 10 -10.942 7.123 3.998 1.00 0.00 O ATOM 109 CB PRO A 10 -12.158 7.459 7.088 1.00 0.00 C ATOM 110 CG PRO A 10 -11.464 6.908 8.286 1.00 0.00 C ATOM 111 CD PRO A 10 -11.670 5.419 8.235 1.00 0.00 C ATOM 0 HA PRO A 10 -12.849 6.314 5.331 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -11.709 8.399 6.768 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -13.208 7.662 7.297 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -10.403 7.156 8.271 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -11.876 7.328 9.203 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -10.817 4.881 8.648 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -12.546 5.115 8.807 1.00 0.00 H new ATOM 119 N TYR A 11 -9.606 6.407 5.660 1.00 0.00 N ATOM 120 CA TYR A 11 -8.373 6.644 4.920 1.00 0.00 C ATOM 121 C TYR A 11 -8.193 5.607 3.814 1.00 0.00 C ATOM 122 O TYR A 11 -7.832 4.460 4.076 1.00 0.00 O ATOM 123 CB TYR A 11 -7.171 6.611 5.865 1.00 0.00 C ATOM 124 CG TYR A 11 -7.355 7.452 7.108 1.00 0.00 C ATOM 125 CD1 TYR A 11 -8.039 6.956 8.211 1.00 0.00 C ATOM 126 CD2 TYR A 11 -6.846 8.743 7.179 1.00 0.00 C ATOM 127 CE1 TYR A 11 -8.211 7.721 9.349 1.00 0.00 C ATOM 128 CE2 TYR A 11 -7.012 9.515 8.313 1.00 0.00 C ATOM 129 CZ TYR A 11 -7.695 8.999 9.395 1.00 0.00 C ATOM 130 OH TYR A 11 -7.863 9.765 10.525 1.00 0.00 O ATOM 0 H TYR A 11 -9.469 6.030 6.598 1.00 0.00 H new ATOM 0 HA TYR A 11 -8.439 7.631 4.461 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -6.979 5.579 6.160 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -6.288 6.959 5.329 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -8.443 5.955 8.178 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -6.311 9.150 6.333 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -8.746 7.320 10.197 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -6.609 10.516 8.352 1.00 0.00 H new ATOM 0 HH TYR A 11 -7.439 10.639 10.394 1.00 0.00 H new ATOM 140 N VAL A 12 -8.449 6.021 2.577 1.00 0.00 N ATOM 141 CA VAL A 12 -8.314 5.130 1.431 1.00 0.00 C ATOM 142 C VAL A 12 -7.245 5.633 0.467 1.00 0.00 C ATOM 143 O VAL A 12 -7.186 6.822 0.153 1.00 0.00 O ATOM 144 CB VAL A 12 -9.647 4.987 0.672 1.00 0.00 C ATOM 145 CG1 VAL A 12 -9.489 4.046 -0.513 1.00 0.00 C ATOM 146 CG2 VAL A 12 -10.742 4.498 1.608 1.00 0.00 C ATOM 0 H VAL A 12 -8.751 6.967 2.343 1.00 0.00 H new ATOM 0 HA VAL A 12 -8.019 4.156 1.820 1.00 0.00 H new ATOM 0 HB VAL A 12 -9.935 5.967 0.291 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -10.441 3.958 -1.037 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -8.735 4.442 -1.194 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -9.177 3.064 -0.158 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -11.677 4.402 1.056 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -10.463 3.528 2.019 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -10.872 5.213 2.421 1.00 0.00 H new ATOM 156 N CYS A 13 -6.401 4.719 -0.001 1.00 0.00 N ATOM 157 CA CYS A 13 -5.333 5.069 -0.930 1.00 0.00 C ATOM 158 C CYS A 13 -5.895 5.371 -2.316 1.00 0.00 C ATOM 159 O CYS A 13 -6.787 4.677 -2.801 1.00 0.00 O ATOM 160 CB CYS A 13 -4.314 3.932 -1.018 1.00 0.00 C ATOM 161 SG CYS A 13 -2.656 4.459 -1.559 1.00 0.00 S ATOM 0 H CYS A 13 -6.436 3.730 0.248 1.00 0.00 H new ATOM 0 HA CYS A 13 -4.838 5.965 -0.555 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -4.231 3.456 -0.041 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -4.687 3.177 -1.710 1.00 0.00 H new ATOM 0 HG CYS A 13 -2.745 5.593 -2.189 1.00 0.00 H new ATOM 166 N ASN A 14 -5.366 6.414 -2.948 1.00 0.00 N ATOM 167 CA ASN A 14 -5.814 6.809 -4.279 1.00 0.00 C ATOM 168 C ASN A 14 -4.924 6.199 -5.357 1.00 0.00 C ATOM 169 O ASN A 14 -5.162 6.384 -6.550 1.00 0.00 O ATOM 170 CB ASN A 14 -5.817 8.334 -4.406 1.00 0.00 C ATOM 171 CG ASN A 14 -6.834 8.989 -3.492 1.00 0.00 C ATOM 172 OD1 ASN A 14 -7.901 8.431 -3.231 1.00 0.00 O ATOM 173 ND2 ASN A 14 -6.509 10.178 -3.001 1.00 0.00 N ATOM 0 H ASN A 14 -4.627 7.001 -2.560 1.00 0.00 H new ATOM 0 HA ASN A 14 -6.829 6.437 -4.419 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -4.823 8.717 -4.173 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -6.031 8.609 -5.439 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -7.154 10.667 -2.380 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -5.614 10.603 -3.244 1.00 0.00 H new ATOM 180 N GLU A 15 -3.898 5.470 -4.927 1.00 0.00 N ATOM 181 CA GLU A 15 -2.972 4.833 -5.856 1.00 0.00 C ATOM 182 C GLU A 15 -3.415 3.408 -6.174 1.00 0.00 C ATOM 183 O GLU A 15 -3.452 3.001 -7.336 1.00 0.00 O ATOM 184 CB GLU A 15 -1.557 4.821 -5.273 1.00 0.00 C ATOM 185 CG GLU A 15 -0.832 6.149 -5.409 1.00 0.00 C ATOM 186 CD GLU A 15 -1.275 7.165 -4.374 1.00 0.00 C ATOM 187 OE1 GLU A 15 -1.203 6.853 -3.167 1.00 0.00 O ATOM 188 OE2 GLU A 15 -1.694 8.272 -4.771 1.00 0.00 O ATOM 0 H GLU A 15 -3.688 5.306 -3.942 1.00 0.00 H new ATOM 0 HA GLU A 15 -2.971 5.410 -6.781 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -1.610 4.552 -4.218 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.974 4.046 -5.771 1.00 0.00 H new ATOM 0 HG2 GLU A 15 0.241 5.984 -5.314 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -1.006 6.553 -6.406 1.00 0.00 H new ATOM 195 N CYS A 16 -3.750 2.653 -5.133 1.00 0.00 N ATOM 196 CA CYS A 16 -4.190 1.273 -5.299 1.00 0.00 C ATOM 197 C CYS A 16 -5.623 1.095 -4.806 1.00 0.00 C ATOM 198 O CYS A 16 -6.404 0.347 -5.393 1.00 0.00 O ATOM 199 CB CYS A 16 -3.258 0.324 -4.542 1.00 0.00 C ATOM 200 SG CYS A 16 -3.133 0.671 -2.758 1.00 0.00 S ATOM 0 H CYS A 16 -3.725 2.974 -4.165 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.158 1.034 -6.362 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.609 -0.699 -4.679 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.263 0.381 -4.983 1.00 0.00 H new ATOM 0 HG CYS A 16 -2.428 -0.258 -2.184 1.00 0.00 H new ATOM 205 N GLY A 17 -5.962 1.790 -3.724 1.00 0.00 N ATOM 206 CA GLY A 17 -7.300 1.696 -3.171 1.00 0.00 C ATOM 207 C GLY A 17 -7.324 0.991 -1.829 1.00 0.00 C ATOM 208 O GLY A 17 -8.360 0.475 -1.409 1.00 0.00 O ATOM 0 H GLY A 17 -5.334 2.416 -3.221 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -7.715 2.698 -3.059 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -7.942 1.161 -3.871 1.00 0.00 H new ATOM 212 N LYS A 18 -6.180 0.966 -1.155 1.00 0.00 N ATOM 213 CA LYS A 18 -6.073 0.319 0.147 1.00 0.00 C ATOM 214 C LYS A 18 -6.600 1.229 1.252 1.00 0.00 C ATOM 215 O LYS A 18 -6.201 2.388 1.359 1.00 0.00 O ATOM 216 CB LYS A 18 -4.617 -0.058 0.434 1.00 0.00 C ATOM 217 CG LYS A 18 -4.469 -1.318 1.268 1.00 0.00 C ATOM 218 CD LYS A 18 -3.044 -1.846 1.231 1.00 0.00 C ATOM 219 CE LYS A 18 -2.930 -3.190 1.934 1.00 0.00 C ATOM 220 NZ LYS A 18 -2.975 -3.047 3.416 1.00 0.00 N ATOM 0 H LYS A 18 -5.313 1.387 -1.489 1.00 0.00 H new ATOM 0 HA LYS A 18 -6.680 -0.586 0.126 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -4.093 -0.195 -0.512 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -4.131 0.769 0.951 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -4.754 -1.109 2.299 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -5.151 -2.083 0.898 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.719 -1.947 0.196 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.376 -1.128 1.706 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -3.741 -3.841 1.607 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -1.997 -3.673 1.644 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -2.894 -3.985 3.858 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -2.186 -2.447 3.731 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -3.876 -2.609 3.695 1.00 0.00 H new ATOM 234 N ALA A 19 -7.499 0.695 2.073 1.00 0.00 N ATOM 235 CA ALA A 19 -8.078 1.458 3.172 1.00 0.00 C ATOM 236 C ALA A 19 -7.341 1.185 4.478 1.00 0.00 C ATOM 237 O ALA A 19 -6.794 0.101 4.679 1.00 0.00 O ATOM 238 CB ALA A 19 -9.557 1.131 3.320 1.00 0.00 C ATOM 0 H ALA A 19 -7.842 -0.263 1.998 1.00 0.00 H new ATOM 0 HA ALA A 19 -7.973 2.518 2.941 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -9.976 1.708 4.144 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -10.080 1.384 2.397 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -9.676 0.067 3.524 1.00 0.00 H new ATOM 244 N PHE A 20 -7.329 2.176 5.364 1.00 0.00 N ATOM 245 CA PHE A 20 -6.657 2.043 6.651 1.00 0.00 C ATOM 246 C PHE A 20 -7.452 2.736 7.754 1.00 0.00 C ATOM 247 O PHE A 20 -7.628 3.954 7.735 1.00 0.00 O ATOM 248 CB PHE A 20 -5.246 2.630 6.577 1.00 0.00 C ATOM 249 CG PHE A 20 -4.436 2.099 5.429 1.00 0.00 C ATOM 250 CD1 PHE A 20 -4.673 2.537 4.136 1.00 0.00 C ATOM 251 CD2 PHE A 20 -3.438 1.162 5.644 1.00 0.00 C ATOM 252 CE1 PHE A 20 -3.928 2.051 3.078 1.00 0.00 C ATOM 253 CE2 PHE A 20 -2.690 0.673 4.589 1.00 0.00 C ATOM 254 CZ PHE A 20 -2.936 1.117 3.305 1.00 0.00 C ATOM 0 H PHE A 20 -7.777 3.080 5.214 1.00 0.00 H new ATOM 0 HA PHE A 20 -6.589 0.981 6.889 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -5.316 3.714 6.491 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -4.723 2.417 7.509 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -5.448 3.266 3.953 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -3.242 0.810 6.646 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -4.121 2.401 2.075 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.914 -0.056 4.769 1.00 0.00 H new ATOM 0 HZ PHE A 20 -2.354 0.735 2.480 1.00 0.00 H new ATOM 264 N GLY A 21 -7.930 1.951 8.715 1.00 0.00 N ATOM 265 CA GLY A 21 -8.701 2.506 9.812 1.00 0.00 C ATOM 266 C GLY A 21 -8.007 3.682 10.471 1.00 0.00 C ATOM 267 O GLY A 21 -8.640 4.472 11.173 1.00 0.00 O ATOM 0 H GLY A 21 -7.797 0.940 8.753 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -9.676 2.824 9.443 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -8.879 1.730 10.556 1.00 0.00 H new ATOM 271 N LEU A 22 -6.703 3.799 10.246 1.00 0.00 N ATOM 272 CA LEU A 22 -5.922 4.887 10.825 1.00 0.00 C ATOM 273 C LEU A 22 -5.300 5.751 9.733 1.00 0.00 C ATOM 274 O LEU A 22 -5.123 5.306 8.599 1.00 0.00 O ATOM 275 CB LEU A 22 -4.826 4.327 11.734 1.00 0.00 C ATOM 276 CG LEU A 22 -5.193 4.171 13.210 1.00 0.00 C ATOM 277 CD1 LEU A 22 -4.038 3.556 13.985 1.00 0.00 C ATOM 278 CD2 LEU A 22 -5.583 5.515 13.807 1.00 0.00 C ATOM 0 H LEU A 22 -6.164 3.155 9.667 1.00 0.00 H new ATOM 0 HA LEU A 22 -6.594 5.509 11.417 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -4.526 3.352 11.350 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -3.955 4.979 11.664 1.00 0.00 H new ATOM 0 HG LEU A 22 -6.050 3.501 13.283 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -4.317 3.453 15.033 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -3.805 2.574 13.573 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -3.162 4.200 13.905 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -5.841 5.385 14.858 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -4.746 6.208 13.722 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -6.442 5.916 13.269 1.00 0.00 H new ATOM 290 N LYS A 23 -4.969 6.990 10.083 1.00 0.00 N ATOM 291 CA LYS A 23 -4.363 7.917 9.135 1.00 0.00 C ATOM 292 C LYS A 23 -2.914 7.537 8.852 1.00 0.00 C ATOM 293 O LYS A 23 -2.576 7.119 7.745 1.00 0.00 O ATOM 294 CB LYS A 23 -4.431 9.347 9.675 1.00 0.00 C ATOM 295 CG LYS A 23 -4.106 10.406 8.636 1.00 0.00 C ATOM 296 CD LYS A 23 -4.388 11.805 9.157 1.00 0.00 C ATOM 297 CE LYS A 23 -3.546 12.848 8.438 1.00 0.00 C ATOM 298 NZ LYS A 23 -3.557 14.156 9.150 1.00 0.00 N ATOM 0 H LYS A 23 -5.111 7.375 11.017 1.00 0.00 H new ATOM 0 HA LYS A 23 -4.923 7.861 8.201 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -5.431 9.531 10.068 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -3.737 9.444 10.510 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -3.057 10.328 8.352 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -4.694 10.227 7.736 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -5.445 12.037 9.027 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -4.182 11.844 10.227 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -2.520 12.490 8.352 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -3.923 12.983 7.424 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -2.972 14.840 8.629 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -4.533 14.510 9.210 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -3.174 14.033 10.109 1.00 0.00 H new ATOM 312 N SER A 24 -2.061 7.684 9.861 1.00 0.00 N ATOM 313 CA SER A 24 -0.646 7.358 9.720 1.00 0.00 C ATOM 314 C SER A 24 -0.465 6.033 8.986 1.00 0.00 C ATOM 315 O SER A 24 0.474 5.867 8.207 1.00 0.00 O ATOM 316 CB SER A 24 0.022 7.287 11.095 1.00 0.00 C ATOM 317 OG SER A 24 0.457 8.568 11.516 1.00 0.00 O ATOM 0 H SER A 24 -2.325 8.027 10.785 1.00 0.00 H new ATOM 0 HA SER A 24 -0.173 8.146 9.134 1.00 0.00 H new ATOM 0 HB2 SER A 24 -0.679 6.880 11.823 1.00 0.00 H new ATOM 0 HB3 SER A 24 0.872 6.605 11.055 1.00 0.00 H new ATOM 0 HG SER A 24 0.879 8.497 12.398 1.00 0.00 H new ATOM 323 N GLN A 25 -1.370 5.094 9.239 1.00 0.00 N ATOM 324 CA GLN A 25 -1.310 3.783 8.603 1.00 0.00 C ATOM 325 C GLN A 25 -1.272 3.917 7.084 1.00 0.00 C ATOM 326 O GLN A 25 -0.490 3.245 6.411 1.00 0.00 O ATOM 327 CB GLN A 25 -2.511 2.934 9.022 1.00 0.00 C ATOM 328 CG GLN A 25 -2.479 2.513 10.483 1.00 0.00 C ATOM 329 CD GLN A 25 -1.215 1.759 10.845 1.00 0.00 C ATOM 330 OE1 GLN A 25 -0.473 1.311 9.970 1.00 0.00 O ATOM 331 NE2 GLN A 25 -0.962 1.615 12.141 1.00 0.00 N ATOM 0 H GLN A 25 -2.154 5.216 9.880 1.00 0.00 H new ATOM 0 HA GLN A 25 -0.394 3.290 8.929 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -3.426 3.496 8.835 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -2.551 2.042 8.396 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -2.563 3.398 11.114 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -3.345 1.886 10.696 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -1.604 2.002 12.832 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -0.125 1.117 12.445 1.00 0.00 H new ATOM 340 N LEU A 26 -2.122 4.787 6.551 1.00 0.00 N ATOM 341 CA LEU A 26 -2.186 5.009 5.110 1.00 0.00 C ATOM 342 C LEU A 26 -0.983 5.815 4.629 1.00 0.00 C ATOM 343 O LEU A 26 -0.372 5.488 3.611 1.00 0.00 O ATOM 344 CB LEU A 26 -3.481 5.736 4.743 1.00 0.00 C ATOM 345 CG LEU A 26 -3.534 6.347 3.343 1.00 0.00 C ATOM 346 CD1 LEU A 26 -3.787 5.270 2.300 1.00 0.00 C ATOM 347 CD2 LEU A 26 -4.607 7.424 3.271 1.00 0.00 C ATOM 0 H LEU A 26 -2.776 5.350 7.094 1.00 0.00 H new ATOM 0 HA LEU A 26 -2.170 4.037 4.617 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.309 5.034 4.843 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.647 6.530 5.471 1.00 0.00 H new ATOM 0 HG LEU A 26 -2.569 6.809 3.132 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -3.822 5.724 1.310 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -2.983 4.534 2.334 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -4.738 4.779 2.507 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -4.630 7.848 2.267 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -5.578 6.986 3.503 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -4.382 8.210 3.992 1.00 0.00 H new ATOM 359 N ILE A 27 -0.649 6.867 5.369 1.00 0.00 N ATOM 360 CA ILE A 27 0.483 7.717 5.019 1.00 0.00 C ATOM 361 C ILE A 27 1.737 6.886 4.769 1.00 0.00 C ATOM 362 O ILE A 27 2.448 7.098 3.786 1.00 0.00 O ATOM 363 CB ILE A 27 0.775 8.748 6.125 1.00 0.00 C ATOM 364 CG1 ILE A 27 -0.530 9.352 6.647 1.00 0.00 C ATOM 365 CG2 ILE A 27 1.698 9.838 5.602 1.00 0.00 C ATOM 366 CD1 ILE A 27 -0.327 10.591 7.491 1.00 0.00 C ATOM 0 H ILE A 27 -1.145 7.151 6.214 1.00 0.00 H new ATOM 0 HA ILE A 27 0.212 8.245 4.105 1.00 0.00 H new ATOM 0 HB ILE A 27 1.274 8.242 6.951 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -1.170 9.600 5.801 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -1.057 8.603 7.237 1.00 0.00 H new ATOM 0 HG21 ILE A 27 1.895 10.559 6.395 1.00 0.00 H new ATOM 0 HG22 ILE A 27 2.638 9.393 5.274 1.00 0.00 H new ATOM 0 HG23 ILE A 27 1.224 10.344 4.761 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -1.294 10.965 7.827 1.00 0.00 H new ATOM 0 HD12 ILE A 27 0.287 10.345 8.357 1.00 0.00 H new ATOM 0 HD13 ILE A 27 0.172 11.357 6.898 1.00 0.00 H new ATOM 378 N ILE A 28 2.002 5.941 5.665 1.00 0.00 N ATOM 379 CA ILE A 28 3.169 5.077 5.539 1.00 0.00 C ATOM 380 C ILE A 28 3.044 4.156 4.330 1.00 0.00 C ATOM 381 O ILE A 28 4.042 3.794 3.706 1.00 0.00 O ATOM 382 CB ILE A 28 3.374 4.221 6.803 1.00 0.00 C ATOM 383 CG1 ILE A 28 3.432 5.113 8.045 1.00 0.00 C ATOM 384 CG2 ILE A 28 4.644 3.391 6.681 1.00 0.00 C ATOM 385 CD1 ILE A 28 2.930 4.433 9.301 1.00 0.00 C ATOM 0 H ILE A 28 1.425 5.755 6.485 1.00 0.00 H new ATOM 0 HA ILE A 28 4.032 5.730 5.407 1.00 0.00 H new ATOM 0 HB ILE A 28 2.528 3.542 6.905 1.00 0.00 H new ATOM 0 HG12 ILE A 28 4.461 5.436 8.203 1.00 0.00 H new ATOM 0 HG13 ILE A 28 2.840 6.011 7.866 1.00 0.00 H new ATOM 0 HG21 ILE A 28 4.775 2.792 7.582 1.00 0.00 H new ATOM 0 HG22 ILE A 28 4.567 2.733 5.815 1.00 0.00 H new ATOM 0 HG23 ILE A 28 5.501 4.053 6.558 1.00 0.00 H new ATOM 0 HD11 ILE A 28 3.000 5.124 10.141 1.00 0.00 H new ATOM 0 HD12 ILE A 28 1.891 4.134 9.163 1.00 0.00 H new ATOM 0 HD13 ILE A 28 3.537 3.551 9.505 1.00 0.00 H new ATOM 397 N HIS A 29 1.812 3.781 4.004 1.00 0.00 N ATOM 398 CA HIS A 29 1.555 2.904 2.867 1.00 0.00 C ATOM 399 C HIS A 29 1.785 3.640 1.550 1.00 0.00 C ATOM 400 O HIS A 29 2.487 3.146 0.668 1.00 0.00 O ATOM 401 CB HIS A 29 0.124 2.368 2.922 1.00 0.00 C ATOM 402 CG HIS A 29 -0.309 1.687 1.660 1.00 0.00 C ATOM 403 ND1 HIS A 29 0.009 0.378 1.364 1.00 0.00 N ATOM 404 CD2 HIS A 29 -1.042 2.140 0.616 1.00 0.00 C ATOM 405 CE1 HIS A 29 -0.508 0.057 0.191 1.00 0.00 C ATOM 406 NE2 HIS A 29 -1.151 1.109 -0.283 1.00 0.00 N ATOM 0 H HIS A 29 0.975 4.070 4.511 1.00 0.00 H new ATOM 0 HA HIS A 29 2.251 2.067 2.921 1.00 0.00 H new ATOM 0 HB2 HIS A 29 0.039 1.666 3.752 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -0.557 3.193 3.132 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -1.463 3.129 0.510 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -0.420 -0.902 -0.297 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -1.648 1.149 -1.173 1.00 0.00 H new ATOM 414 N GLU A 30 1.189 4.821 1.426 1.00 0.00 N ATOM 415 CA GLU A 30 1.328 5.623 0.216 1.00 0.00 C ATOM 416 C GLU A 30 2.798 5.804 -0.150 1.00 0.00 C ATOM 417 O GLU A 30 3.127 6.174 -1.278 1.00 0.00 O ATOM 418 CB GLU A 30 0.666 6.989 0.404 1.00 0.00 C ATOM 419 CG GLU A 30 -0.808 6.907 0.763 1.00 0.00 C ATOM 420 CD GLU A 30 -1.409 8.264 1.077 1.00 0.00 C ATOM 421 OE1 GLU A 30 -1.707 9.015 0.125 1.00 0.00 O ATOM 422 OE2 GLU A 30 -1.580 8.574 2.275 1.00 0.00 O ATOM 0 H GLU A 30 0.606 5.244 2.148 1.00 0.00 H new ATOM 0 HA GLU A 30 0.831 5.096 -0.598 1.00 0.00 H new ATOM 0 HB2 GLU A 30 1.192 7.534 1.188 1.00 0.00 H new ATOM 0 HB3 GLU A 30 0.776 7.566 -0.514 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -1.355 6.454 -0.064 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -0.932 6.251 1.624 1.00 0.00 H new ATOM 429 N ARG A 31 3.678 5.542 0.811 1.00 0.00 N ATOM 430 CA ARG A 31 5.113 5.678 0.591 1.00 0.00 C ATOM 431 C ARG A 31 5.588 4.725 -0.503 1.00 0.00 C ATOM 432 O ARG A 31 6.601 4.973 -1.158 1.00 0.00 O ATOM 433 CB ARG A 31 5.877 5.404 1.887 1.00 0.00 C ATOM 434 CG ARG A 31 5.573 6.399 2.995 1.00 0.00 C ATOM 435 CD ARG A 31 6.409 6.124 4.236 1.00 0.00 C ATOM 436 NE ARG A 31 7.817 6.457 4.032 1.00 0.00 N ATOM 437 CZ ARG A 31 8.706 5.611 3.524 1.00 0.00 C ATOM 438 NH1 ARG A 31 8.335 4.389 3.169 1.00 0.00 N ATOM 439 NH2 ARG A 31 9.969 5.988 3.369 1.00 0.00 N ATOM 0 H ARG A 31 3.422 5.234 1.749 1.00 0.00 H new ATOM 0 HA ARG A 31 5.311 6.701 0.270 1.00 0.00 H new ATOM 0 HB2 ARG A 31 5.636 4.400 2.236 1.00 0.00 H new ATOM 0 HB3 ARG A 31 6.947 5.421 1.679 1.00 0.00 H new ATOM 0 HG2 ARG A 31 5.768 7.411 2.640 1.00 0.00 H new ATOM 0 HG3 ARG A 31 4.514 6.349 3.250 1.00 0.00 H new ATOM 0 HD2 ARG A 31 6.017 6.702 5.073 1.00 0.00 H new ATOM 0 HD3 ARG A 31 6.321 5.072 4.507 1.00 0.00 H new ATOM 0 HE ARG A 31 8.135 7.390 4.294 1.00 0.00 H new ATOM 0 HH11 ARG A 31 7.365 4.096 3.286 1.00 0.00 H new ATOM 0 HH12 ARG A 31 9.020 3.741 2.779 1.00 0.00 H new ATOM 0 HH21 ARG A 31 10.258 6.928 3.640 1.00 0.00 H new ATOM 0 HH22 ARG A 31 10.651 5.338 2.979 1.00 0.00 H new ATOM 453 N ILE A 32 4.850 3.637 -0.694 1.00 0.00 N ATOM 454 CA ILE A 32 5.195 2.649 -1.708 1.00 0.00 C ATOM 455 C ILE A 32 5.066 3.232 -3.111 1.00 0.00 C ATOM 456 O ILE A 32 5.679 2.740 -4.059 1.00 0.00 O ATOM 457 CB ILE A 32 4.304 1.397 -1.601 1.00 0.00 C ATOM 458 CG1 ILE A 32 2.889 1.708 -2.091 1.00 0.00 C ATOM 459 CG2 ILE A 32 4.274 0.890 -0.167 1.00 0.00 C ATOM 460 CD1 ILE A 32 2.019 0.480 -2.244 1.00 0.00 C ATOM 0 H ILE A 32 4.009 3.417 -0.160 1.00 0.00 H new ATOM 0 HA ILE A 32 6.232 2.364 -1.530 1.00 0.00 H new ATOM 0 HB ILE A 32 4.724 0.615 -2.234 1.00 0.00 H new ATOM 0 HG12 ILE A 32 2.414 2.395 -1.391 1.00 0.00 H new ATOM 0 HG13 ILE A 32 2.950 2.222 -3.050 1.00 0.00 H new ATOM 0 HG21 ILE A 32 3.640 0.005 -0.107 1.00 0.00 H new ATOM 0 HG22 ILE A 32 5.285 0.634 0.150 1.00 0.00 H new ATOM 0 HG23 ILE A 32 3.875 1.667 0.485 1.00 0.00 H new ATOM 0 HD11 ILE A 32 1.030 0.776 -2.595 1.00 0.00 H new ATOM 0 HD12 ILE A 32 2.472 -0.199 -2.966 1.00 0.00 H new ATOM 0 HD13 ILE A 32 1.927 -0.023 -1.281 1.00 0.00 H new ATOM 472 N HIS A 33 4.265 4.286 -3.236 1.00 0.00 N ATOM 473 CA HIS A 33 4.057 4.940 -4.523 1.00 0.00 C ATOM 474 C HIS A 33 4.960 6.161 -4.665 1.00 0.00 C ATOM 475 O HIS A 33 5.583 6.369 -5.707 1.00 0.00 O ATOM 476 CB HIS A 33 2.593 5.352 -4.679 1.00 0.00 C ATOM 477 CG HIS A 33 1.626 4.241 -4.411 1.00 0.00 C ATOM 478 ND1 HIS A 33 1.533 3.116 -5.203 1.00 0.00 N ATOM 479 CD2 HIS A 33 0.706 4.085 -3.430 1.00 0.00 C ATOM 480 CE1 HIS A 33 0.598 2.317 -4.722 1.00 0.00 C ATOM 481 NE2 HIS A 33 0.081 2.882 -3.646 1.00 0.00 N ATOM 0 H HIS A 33 3.750 4.705 -2.462 1.00 0.00 H new ATOM 0 HA HIS A 33 4.312 4.229 -5.309 1.00 0.00 H new ATOM 0 HB2 HIS A 33 2.382 6.178 -3.999 1.00 0.00 H new ATOM 0 HB3 HIS A 33 2.435 5.724 -5.691 1.00 0.00 H new ATOM 0 HD2 HIS A 33 0.502 4.778 -2.627 1.00 0.00 H new ATOM 0 HE1 HIS A 33 0.306 1.364 -5.138 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -0.662 2.488 -3.069 1.00 0.00 H new ATOM 489 N THR A 34 5.027 6.968 -3.611 1.00 0.00 N ATOM 490 CA THR A 34 5.852 8.169 -3.618 1.00 0.00 C ATOM 491 C THR A 34 7.177 7.922 -4.329 1.00 0.00 C ATOM 492 O THR A 34 7.664 8.775 -5.070 1.00 0.00 O ATOM 493 CB THR A 34 6.134 8.666 -2.187 1.00 0.00 C ATOM 494 OG1 THR A 34 6.948 7.715 -1.491 1.00 0.00 O ATOM 495 CG2 THR A 34 4.836 8.885 -1.424 1.00 0.00 C ATOM 0 H THR A 34 4.519 6.811 -2.741 1.00 0.00 H new ATOM 0 HA THR A 34 5.292 8.934 -4.156 1.00 0.00 H new ATOM 0 HB THR A 34 6.662 9.617 -2.253 1.00 0.00 H new ATOM 0 HG1 THR A 34 6.579 6.816 -1.615 1.00 0.00 H new ATOM 0 HG21 THR A 34 5.061 9.236 -0.417 1.00 0.00 H new ATOM 0 HG22 THR A 34 4.231 9.630 -1.941 1.00 0.00 H new ATOM 0 HG23 THR A 34 4.285 7.946 -1.367 1.00 0.00 H new