USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 220 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 16 ASN : amide:sc= 0.241 X(o=0.49,f=-0.00047) USER MOD Set 1.2: A 17 THR OG1 : rot -67:sc= 0.25 USER MOD Set 2.1: A 2 THR OG1 : rot 180:sc= 0.0022 USER MOD Set 2.2: A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 CYS N :NH3+ -142:sc= 0.0612 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0107) USER MOD Single : A 9 SER OG : rot 52:sc=0.000758 USER MOD Single : A 12 GLN : amide:sc= -0.0238 X(o=-0.024,f=-0.22) USER MOD Single : A 15 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 18 SER OG : rot -108:sc= 0.459 USER MOD Single : A 19 LYS NZ :NH3+ 172:sc= 0.148 (180deg=0.0756) USER MOD Single : A 24 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 31 SER OG : rot 38:sc= 0.122 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -4.391 3.216 7.524 1.00 0.00 N ATOM 2 CA CYS A 1 -3.316 3.947 6.804 1.00 0.00 C ATOM 3 C CYS A 1 -3.365 5.419 7.099 1.00 0.00 C ATOM 4 O CYS A 1 -4.428 5.990 7.343 1.00 0.00 O ATOM 5 CB CYS A 1 -3.351 3.645 5.270 1.00 0.00 C ATOM 6 SG CYS A 1 -4.922 3.969 4.387 1.00 0.00 S ATOM 0 H1 CYS A 1 -4.027 2.299 7.853 1.00 0.00 H new ATOM 0 H2 CYS A 1 -4.705 3.777 8.341 1.00 0.00 H new ATOM 0 H3 CYS A 1 -5.194 3.059 6.882 1.00 0.00 H new ATOM 0 HA CYS A 1 -2.357 3.584 7.174 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -2.568 4.234 4.792 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -3.094 2.596 5.127 1.00 0.00 H new ATOM 13 N THR A 2 -2.172 6.071 7.061 1.00 0.00 N ATOM 14 CA THR A 2 -1.941 7.473 7.317 1.00 0.00 C ATOM 15 C THR A 2 -1.707 8.188 5.996 1.00 0.00 C ATOM 16 O THR A 2 -2.335 9.206 5.712 1.00 0.00 O ATOM 17 CB THR A 2 -0.774 7.662 8.291 1.00 0.00 C ATOM 18 OG1 THR A 2 0.352 6.838 7.984 1.00 0.00 O ATOM 19 CG2 THR A 2 -1.264 7.329 9.716 1.00 0.00 C ATOM 0 H THR A 2 -1.308 5.579 6.834 1.00 0.00 H new ATOM 0 HA THR A 2 -2.818 7.911 7.793 1.00 0.00 H new ATOM 0 HB THR A 2 -0.445 8.698 8.209 1.00 0.00 H new ATOM 0 HG1 THR A 2 1.065 7.002 8.636 1.00 0.00 H new ATOM 0 HG21 THR A 2 -0.444 7.459 10.422 1.00 0.00 H new ATOM 0 HG22 THR A 2 -2.083 7.996 9.984 1.00 0.00 H new ATOM 0 HG23 THR A 2 -1.612 6.296 9.749 1.00 0.00 H new ATOM 27 N THR A 3 -0.759 7.655 5.176 1.00 0.00 N ATOM 28 CA THR A 3 -0.283 8.238 3.935 1.00 0.00 C ATOM 29 C THR A 3 -0.389 7.171 2.864 1.00 0.00 C ATOM 30 O THR A 3 -0.733 6.023 3.139 1.00 0.00 O ATOM 31 CB THR A 3 1.156 8.784 4.046 1.00 0.00 C ATOM 32 OG1 THR A 3 2.065 7.841 4.616 1.00 0.00 O ATOM 33 CG2 THR A 3 1.149 10.060 4.917 1.00 0.00 C ATOM 0 H THR A 3 -0.300 6.770 5.390 1.00 0.00 H new ATOM 0 HA THR A 3 -0.897 9.102 3.682 1.00 0.00 H new ATOM 0 HB THR A 3 1.498 8.998 3.033 1.00 0.00 H new ATOM 0 HG1 THR A 3 2.961 8.236 4.662 1.00 0.00 H new ATOM 0 HG21 THR A 3 2.163 10.450 4.999 1.00 0.00 H new ATOM 0 HG22 THR A 3 0.507 10.811 4.457 1.00 0.00 H new ATOM 0 HG23 THR A 3 0.771 9.820 5.911 1.00 0.00 H new ATOM 41 N SER A 4 -0.017 7.553 1.605 1.00 0.00 N ATOM 42 CA SER A 4 0.126 6.756 0.392 1.00 0.00 C ATOM 43 C SER A 4 1.327 5.818 0.478 1.00 0.00 C ATOM 44 O SER A 4 1.282 4.705 -0.037 1.00 0.00 O ATOM 45 CB SER A 4 0.250 7.697 -0.849 1.00 0.00 C ATOM 46 OG SER A 4 0.153 7.018 -2.099 1.00 0.00 O ATOM 0 H SER A 4 0.208 8.530 1.419 1.00 0.00 H new ATOM 0 HA SER A 4 -0.764 6.137 0.283 1.00 0.00 H new ATOM 0 HB2 SER A 4 -0.531 8.456 -0.797 1.00 0.00 H new ATOM 0 HB3 SER A 4 1.206 8.219 -0.803 1.00 0.00 H new ATOM 0 HG SER A 4 0.237 7.665 -2.830 1.00 0.00 H new ATOM 52 N LYS A 5 2.408 6.273 1.183 1.00 0.00 N ATOM 53 CA LYS A 5 3.692 5.614 1.378 1.00 0.00 C ATOM 54 C LYS A 5 3.721 4.753 2.634 1.00 0.00 C ATOM 55 O LYS A 5 4.786 4.356 3.104 1.00 0.00 O ATOM 56 CB LYS A 5 4.878 6.621 1.416 1.00 0.00 C ATOM 57 CG LYS A 5 4.992 7.500 0.157 1.00 0.00 C ATOM 58 CD LYS A 5 4.254 8.850 0.230 1.00 0.00 C ATOM 59 CE LYS A 5 4.237 9.607 -1.106 1.00 0.00 C ATOM 60 NZ LYS A 5 5.607 9.926 -1.570 1.00 0.00 N ATOM 0 H LYS A 5 2.379 7.177 1.655 1.00 0.00 H new ATOM 0 HA LYS A 5 3.814 4.966 0.510 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.767 7.265 2.288 1.00 0.00 H new ATOM 0 HB3 LYS A 5 5.808 6.067 1.546 1.00 0.00 H new ATOM 0 HG2 LYS A 5 6.047 7.691 -0.039 1.00 0.00 H new ATOM 0 HG3 LYS A 5 4.606 6.939 -0.694 1.00 0.00 H new ATOM 0 HD2 LYS A 5 3.228 8.678 0.555 1.00 0.00 H new ATOM 0 HD3 LYS A 5 4.728 9.475 0.987 1.00 0.00 H new ATOM 0 HE2 LYS A 5 3.728 9.005 -1.859 1.00 0.00 H new ATOM 0 HE3 LYS A 5 3.666 10.529 -0.995 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 5.556 10.481 -2.448 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 6.101 10.478 -0.840 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 6.127 9.043 -1.748 1.00 0.00 H new ATOM 74 N GLU A 6 2.515 4.413 3.170 1.00 0.00 N ATOM 75 CA GLU A 6 2.250 3.442 4.220 1.00 0.00 C ATOM 76 C GLU A 6 1.821 2.148 3.546 1.00 0.00 C ATOM 77 O GLU A 6 1.991 1.054 4.083 1.00 0.00 O ATOM 78 CB GLU A 6 1.148 3.978 5.186 1.00 0.00 C ATOM 79 CG GLU A 6 1.103 3.366 6.606 1.00 0.00 C ATOM 80 CD GLU A 6 0.525 1.951 6.634 1.00 0.00 C ATOM 81 OE1 GLU A 6 -0.633 1.771 6.173 1.00 0.00 O ATOM 82 OE2 GLU A 6 1.235 1.032 7.123 1.00 0.00 O ATOM 0 H GLU A 6 1.655 4.853 2.842 1.00 0.00 H new ATOM 0 HA GLU A 6 3.140 3.265 4.823 1.00 0.00 H new ATOM 0 HB2 GLU A 6 1.279 5.056 5.285 1.00 0.00 H new ATOM 0 HB3 GLU A 6 0.178 3.817 4.716 1.00 0.00 H new ATOM 0 HG2 GLU A 6 2.112 3.348 7.019 1.00 0.00 H new ATOM 0 HG3 GLU A 6 0.505 4.008 7.253 1.00 0.00 H new ATOM 89 N CYS A 7 1.259 2.279 2.309 1.00 0.00 N ATOM 90 CA CYS A 7 0.685 1.229 1.491 1.00 0.00 C ATOM 91 C CYS A 7 1.646 0.776 0.404 1.00 0.00 C ATOM 92 O CYS A 7 1.265 0.011 -0.477 1.00 0.00 O ATOM 93 CB CYS A 7 -0.638 1.710 0.835 1.00 0.00 C ATOM 94 SG CYS A 7 -1.848 2.303 2.063 1.00 0.00 S ATOM 0 H CYS A 7 1.204 3.188 1.850 1.00 0.00 H new ATOM 0 HA CYS A 7 0.483 0.384 2.149 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.420 2.511 0.128 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.076 0.891 0.264 1.00 0.00 H new ATOM 99 N TRP A 8 2.931 1.229 0.457 1.00 0.00 N ATOM 100 CA TRP A 8 4.008 0.894 -0.470 1.00 0.00 C ATOM 101 C TRP A 8 4.805 -0.286 0.036 1.00 0.00 C ATOM 102 O TRP A 8 5.547 -0.901 -0.726 1.00 0.00 O ATOM 103 CB TRP A 8 4.997 2.069 -0.666 1.00 0.00 C ATOM 104 CG TRP A 8 4.479 3.225 -1.500 1.00 0.00 C ATOM 105 CD1 TRP A 8 3.216 3.525 -1.918 1.00 0.00 C ATOM 106 CD2 TRP A 8 5.332 4.253 -2.022 1.00 0.00 C ATOM 107 NE1 TRP A 8 3.207 4.715 -2.608 1.00 0.00 N ATOM 108 CE2 TRP A 8 4.506 5.165 -2.713 1.00 0.00 C ATOM 109 CE3 TRP A 8 6.705 4.437 -1.938 1.00 0.00 C ATOM 110 CZ2 TRP A 8 5.048 6.286 -3.335 1.00 0.00 C ATOM 111 CZ3 TRP A 8 7.252 5.566 -2.562 1.00 0.00 C ATOM 112 CH2 TRP A 8 6.436 6.478 -3.250 1.00 0.00 C ATOM 0 H TRP A 8 3.240 1.868 1.190 1.00 0.00 H new ATOM 0 HA TRP A 8 3.526 0.660 -1.419 1.00 0.00 H new ATOM 0 HB2 TRP A 8 5.281 2.450 0.315 1.00 0.00 H new ATOM 0 HB3 TRP A 8 5.904 1.684 -1.133 1.00 0.00 H new ATOM 0 HD1 TRP A 8 2.345 2.914 -1.733 1.00 0.00 H new ATOM 0 HE1 TRP A 8 2.381 5.184 -2.979 1.00 0.00 H new ATOM 0 HE3 TRP A 8 7.331 3.733 -1.409 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 4.420 6.986 -3.866 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 8.317 5.737 -2.513 1.00 0.00 H new ATOM 0 HH2 TRP A 8 6.883 7.341 -3.721 1.00 0.00 H new ATOM 123 N SER A 9 4.674 -0.595 1.347 1.00 0.00 N ATOM 124 CA SER A 9 5.347 -1.682 2.024 1.00 0.00 C ATOM 125 C SER A 9 4.322 -2.359 2.914 1.00 0.00 C ATOM 126 O SER A 9 4.474 -2.388 4.134 1.00 0.00 O ATOM 127 CB SER A 9 6.611 -1.189 2.796 1.00 0.00 C ATOM 128 OG SER A 9 6.354 -0.074 3.649 1.00 0.00 O ATOM 0 H SER A 9 4.068 -0.061 1.970 1.00 0.00 H new ATOM 0 HA SER A 9 5.734 -2.407 1.308 1.00 0.00 H new ATOM 0 HB2 SER A 9 7.006 -2.011 3.393 1.00 0.00 H new ATOM 0 HB3 SER A 9 7.384 -0.917 2.077 1.00 0.00 H new ATOM 0 HG SER A 9 5.589 -0.274 4.228 1.00 0.00 H new ATOM 134 N VAL A 10 3.235 -2.915 2.304 1.00 0.00 N ATOM 135 CA VAL A 10 2.101 -3.494 3.009 1.00 0.00 C ATOM 136 C VAL A 10 1.842 -4.882 2.472 1.00 0.00 C ATOM 137 O VAL A 10 1.689 -5.834 3.232 1.00 0.00 O ATOM 138 CB VAL A 10 0.882 -2.563 2.976 1.00 0.00 C ATOM 139 CG1 VAL A 10 0.124 -2.499 1.631 1.00 0.00 C ATOM 140 CG2 VAL A 10 -0.055 -2.866 4.164 1.00 0.00 C ATOM 0 H VAL A 10 3.142 -2.964 1.289 1.00 0.00 H new ATOM 0 HA VAL A 10 2.331 -3.600 4.069 1.00 0.00 H new ATOM 0 HB VAL A 10 1.283 -1.555 3.081 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -0.718 -1.812 1.720 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.798 -2.147 0.850 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -0.243 -3.492 1.373 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -0.916 -2.198 4.128 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -0.395 -3.900 4.105 1.00 0.00 H new ATOM 0 HG23 VAL A 10 0.483 -2.714 5.100 1.00 0.00 H new ATOM 150 N CYS A 11 1.800 -5.008 1.121 1.00 0.00 N ATOM 151 CA CYS A 11 1.599 -6.247 0.378 1.00 0.00 C ATOM 152 C CYS A 11 2.891 -6.700 -0.271 1.00 0.00 C ATOM 153 O CYS A 11 2.895 -7.687 -0.996 1.00 0.00 O ATOM 154 CB CYS A 11 0.508 -6.129 -0.726 1.00 0.00 C ATOM 155 SG CYS A 11 -1.176 -5.947 -0.066 1.00 0.00 S ATOM 0 H CYS A 11 1.912 -4.202 0.505 1.00 0.00 H new ATOM 0 HA CYS A 11 1.261 -6.979 1.112 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.736 -5.272 -1.360 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.547 -7.015 -1.360 1.00 0.00 H new ATOM 160 N GLN A 12 4.024 -5.986 -0.036 1.00 0.00 N ATOM 161 CA GLN A 12 5.365 -6.392 -0.431 1.00 0.00 C ATOM 162 C GLN A 12 6.200 -6.633 0.803 1.00 0.00 C ATOM 163 O GLN A 12 7.402 -6.884 0.725 1.00 0.00 O ATOM 164 CB GLN A 12 6.005 -5.410 -1.442 1.00 0.00 C ATOM 165 CG GLN A 12 6.058 -3.928 -1.060 1.00 0.00 C ATOM 166 CD GLN A 12 7.467 -3.518 -0.621 1.00 0.00 C ATOM 167 OE1 GLN A 12 7.842 -3.670 0.548 1.00 0.00 O ATOM 168 NE2 GLN A 12 8.261 -2.980 -1.596 1.00 0.00 N ATOM 0 H GLN A 12 4.010 -5.089 0.449 1.00 0.00 H new ATOM 0 HA GLN A 12 5.308 -7.334 -0.976 1.00 0.00 H new ATOM 0 HB2 GLN A 12 7.025 -5.743 -1.633 1.00 0.00 H new ATOM 0 HB3 GLN A 12 5.460 -5.495 -2.382 1.00 0.00 H new ATOM 0 HG2 GLN A 12 5.748 -3.320 -1.910 1.00 0.00 H new ATOM 0 HG3 GLN A 12 5.352 -3.732 -0.253 1.00 0.00 H new ATOM 0 HE21 GLN A 12 7.903 -2.876 -2.546 1.00 0.00 H new ATOM 0 HE22 GLN A 12 9.211 -2.682 -1.374 1.00 0.00 H new ATOM 177 N ARG A 13 5.518 -6.606 1.979 1.00 0.00 N ATOM 178 CA ARG A 13 5.966 -7.020 3.289 1.00 0.00 C ATOM 179 C ARG A 13 5.392 -8.400 3.571 1.00 0.00 C ATOM 180 O ARG A 13 5.999 -9.204 4.277 1.00 0.00 O ATOM 181 CB ARG A 13 5.483 -5.994 4.350 1.00 0.00 C ATOM 182 CG ARG A 13 5.925 -6.251 5.800 1.00 0.00 C ATOM 183 CD ARG A 13 5.451 -5.137 6.750 1.00 0.00 C ATOM 184 NE ARG A 13 5.880 -5.455 8.159 1.00 0.00 N ATOM 185 CZ ARG A 13 5.155 -6.230 9.025 1.00 0.00 C ATOM 186 NH1 ARG A 13 3.960 -6.776 8.655 1.00 0.00 N ATOM 187 NH2 ARG A 13 5.640 -6.462 10.280 1.00 0.00 N ATOM 0 H ARG A 13 4.559 -6.260 2.011 1.00 0.00 H new ATOM 0 HA ARG A 13 7.054 -7.063 3.330 1.00 0.00 H new ATOM 0 HB2 ARG A 13 5.836 -5.006 4.055 1.00 0.00 H new ATOM 0 HB3 ARG A 13 4.394 -5.964 4.325 1.00 0.00 H new ATOM 0 HG2 ARG A 13 5.528 -7.209 6.136 1.00 0.00 H new ATOM 0 HG3 ARG A 13 7.012 -6.325 5.841 1.00 0.00 H new ATOM 0 HD2 ARG A 13 5.869 -4.179 6.440 1.00 0.00 H new ATOM 0 HD3 ARG A 13 4.366 -5.042 6.702 1.00 0.00 H new ATOM 0 HE ARG A 13 6.765 -5.069 8.488 1.00 0.00 H new ATOM 0 HH11 ARG A 13 3.591 -6.610 7.719 1.00 0.00 H new ATOM 0 HH12 ARG A 13 3.436 -7.350 9.315 1.00 0.00 H new ATOM 0 HH21 ARG A 13 6.533 -6.060 10.564 1.00 0.00 H new ATOM 0 HH22 ARG A 13 5.109 -7.038 10.934 1.00 0.00 H new ATOM 201 N LEU A 14 4.181 -8.688 3.007 1.00 0.00 N ATOM 202 CA LEU A 14 3.401 -9.901 3.181 1.00 0.00 C ATOM 203 C LEU A 14 3.573 -10.792 1.964 1.00 0.00 C ATOM 204 O LEU A 14 4.001 -11.937 2.097 1.00 0.00 O ATOM 205 CB LEU A 14 1.889 -9.588 3.404 1.00 0.00 C ATOM 206 CG LEU A 14 1.469 -9.357 4.883 1.00 0.00 C ATOM 207 CD1 LEU A 14 2.299 -8.310 5.653 1.00 0.00 C ATOM 208 CD2 LEU A 14 -0.033 -9.020 4.958 1.00 0.00 C ATOM 0 H LEU A 14 3.717 -8.025 2.386 1.00 0.00 H new ATOM 0 HA LEU A 14 3.766 -10.414 4.071 1.00 0.00 H new ATOM 0 HB2 LEU A 14 1.630 -8.700 2.827 1.00 0.00 H new ATOM 0 HB3 LEU A 14 1.301 -10.413 3.001 1.00 0.00 H new ATOM 0 HG LEU A 14 1.678 -10.299 5.390 1.00 0.00 H new ATOM 0 HD11 LEU A 14 1.924 -8.227 6.673 1.00 0.00 H new ATOM 0 HD12 LEU A 14 3.344 -8.619 5.675 1.00 0.00 H new ATOM 0 HD13 LEU A 14 2.217 -7.343 5.156 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -0.318 -8.860 5.998 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.232 -8.115 4.383 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.612 -9.846 4.546 1.00 0.00 H new ATOM 220 N HIS A 15 3.201 -10.291 0.748 1.00 0.00 N ATOM 221 CA HIS A 15 3.076 -11.074 -0.476 1.00 0.00 C ATOM 222 C HIS A 15 4.307 -10.947 -1.359 1.00 0.00 C ATOM 223 O HIS A 15 5.238 -11.737 -1.211 1.00 0.00 O ATOM 224 CB HIS A 15 1.766 -10.767 -1.252 1.00 0.00 C ATOM 225 CG HIS A 15 0.548 -10.820 -0.367 1.00 0.00 C ATOM 226 ND1 HIS A 15 0.200 -11.900 0.417 1.00 0.00 N ATOM 227 CD2 HIS A 15 -0.401 -9.872 -0.130 1.00 0.00 C ATOM 228 CE1 HIS A 15 -0.927 -11.552 1.086 1.00 0.00 C ATOM 229 NE2 HIS A 15 -1.330 -10.331 0.786 1.00 0.00 N ATOM 0 H HIS A 15 2.979 -9.305 0.611 1.00 0.00 H new ATOM 0 HA HIS A 15 3.010 -12.118 -0.168 1.00 0.00 H new ATOM 0 HB2 HIS A 15 1.839 -9.779 -1.706 1.00 0.00 H new ATOM 0 HB3 HIS A 15 1.652 -11.484 -2.065 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -0.425 -8.897 -0.593 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -1.437 -12.199 1.784 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -2.145 -9.836 1.149 1.00 0.00 H new ATOM 237 N ASN A 16 4.338 -9.970 -2.312 1.00 0.00 N ATOM 238 CA ASN A 16 5.408 -9.861 -3.292 1.00 0.00 C ATOM 239 C ASN A 16 5.654 -8.425 -3.713 1.00 0.00 C ATOM 240 O ASN A 16 6.775 -7.942 -3.564 1.00 0.00 O ATOM 241 CB ASN A 16 5.279 -10.836 -4.518 1.00 0.00 C ATOM 242 CG ASN A 16 3.986 -10.699 -5.350 1.00 0.00 C ATOM 243 OD1 ASN A 16 4.024 -10.169 -6.467 1.00 0.00 O ATOM 244 ND2 ASN A 16 2.842 -11.208 -4.802 1.00 0.00 N ATOM 0 H ASN A 16 3.619 -9.253 -2.404 1.00 0.00 H new ATOM 0 HA ASN A 16 6.301 -10.204 -2.769 1.00 0.00 H new ATOM 0 HB2 ASN A 16 6.132 -10.676 -5.177 1.00 0.00 H new ATOM 0 HB3 ASN A 16 5.347 -11.861 -4.152 1.00 0.00 H new ATOM 0 HD21 ASN A 16 1.964 -11.161 -5.319 1.00 0.00 H new ATOM 0 HD22 ASN A 16 2.866 -11.635 -3.876 1.00 0.00 H new ATOM 251 N THR A 17 4.639 -7.714 -4.287 1.00 0.00 N ATOM 252 CA THR A 17 4.791 -6.399 -4.891 1.00 0.00 C ATOM 253 C THR A 17 3.667 -5.523 -4.375 1.00 0.00 C ATOM 254 O THR A 17 2.521 -5.958 -4.256 1.00 0.00 O ATOM 255 CB THR A 17 4.839 -6.398 -6.426 1.00 0.00 C ATOM 256 OG1 THR A 17 3.763 -7.124 -7.021 1.00 0.00 O ATOM 257 CG2 THR A 17 6.177 -7.000 -6.908 1.00 0.00 C ATOM 0 H THR A 17 3.682 -8.065 -4.332 1.00 0.00 H new ATOM 0 HA THR A 17 5.766 -6.010 -4.599 1.00 0.00 H new ATOM 0 HB THR A 17 4.745 -5.358 -6.739 1.00 0.00 H new ATOM 0 HG1 THR A 17 3.861 -8.078 -6.819 1.00 0.00 H new ATOM 0 HG21 THR A 17 6.206 -6.997 -7.998 1.00 0.00 H new ATOM 0 HG22 THR A 17 7.004 -6.405 -6.521 1.00 0.00 H new ATOM 0 HG23 THR A 17 6.267 -8.024 -6.546 1.00 0.00 H new ATOM 265 N SER A 18 4.020 -4.247 -4.055 1.00 0.00 N ATOM 266 CA SER A 18 3.112 -3.234 -3.565 1.00 0.00 C ATOM 267 C SER A 18 3.589 -1.868 -3.996 1.00 0.00 C ATOM 268 O SER A 18 4.680 -1.436 -3.630 1.00 0.00 O ATOM 269 CB SER A 18 2.802 -3.260 -2.043 1.00 0.00 C ATOM 270 OG SER A 18 1.549 -2.655 -1.736 1.00 0.00 O ATOM 0 H SER A 18 4.979 -3.910 -4.142 1.00 0.00 H new ATOM 0 HA SER A 18 2.153 -3.476 -4.023 1.00 0.00 H new ATOM 0 HB2 SER A 18 2.800 -4.292 -1.692 1.00 0.00 H new ATOM 0 HB3 SER A 18 3.595 -2.742 -1.504 1.00 0.00 H new ATOM 0 HG SER A 18 1.701 -1.793 -1.296 1.00 0.00 H new ATOM 276 N LYS A 19 2.719 -1.144 -4.751 1.00 0.00 N ATOM 277 CA LYS A 19 2.811 0.272 -5.043 1.00 0.00 C ATOM 278 C LYS A 19 1.401 0.765 -4.843 1.00 0.00 C ATOM 279 O LYS A 19 0.617 0.862 -5.786 1.00 0.00 O ATOM 280 CB LYS A 19 3.290 0.565 -6.491 1.00 0.00 C ATOM 281 CG LYS A 19 4.809 0.419 -6.714 1.00 0.00 C ATOM 282 CD LYS A 19 5.636 1.706 -6.501 1.00 0.00 C ATOM 283 CE LYS A 19 5.693 2.268 -5.071 1.00 0.00 C ATOM 284 NZ LYS A 19 6.286 1.296 -4.122 1.00 0.00 N ATOM 0 H LYS A 19 1.902 -1.574 -5.184 1.00 0.00 H new ATOM 0 HA LYS A 19 3.546 0.764 -4.406 1.00 0.00 H new ATOM 0 HB2 LYS A 19 2.771 -0.108 -7.173 1.00 0.00 H new ATOM 0 HB3 LYS A 19 2.994 1.580 -6.758 1.00 0.00 H new ATOM 0 HG2 LYS A 19 5.186 -0.351 -6.040 1.00 0.00 H new ATOM 0 HG3 LYS A 19 4.977 0.063 -7.730 1.00 0.00 H new ATOM 0 HD2 LYS A 19 6.657 1.511 -6.830 1.00 0.00 H new ATOM 0 HD3 LYS A 19 5.233 2.480 -7.154 1.00 0.00 H new ATOM 0 HE2 LYS A 19 6.279 3.187 -5.064 1.00 0.00 H new ATOM 0 HE3 LYS A 19 4.687 2.530 -4.743 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 6.433 1.756 -3.201 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 5.643 0.487 -4.007 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 7.199 0.963 -4.492 1.00 0.00 H new ATOM 298 N GLY A 20 1.051 1.070 -3.568 1.00 0.00 N ATOM 299 CA GLY A 20 -0.297 1.339 -3.112 1.00 0.00 C ATOM 300 C GLY A 20 -0.574 2.791 -2.890 1.00 0.00 C ATOM 301 O GLY A 20 0.269 3.656 -3.116 1.00 0.00 O ATOM 0 H GLY A 20 1.739 1.132 -2.818 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -1.004 0.951 -3.845 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -0.472 0.798 -2.182 1.00 0.00 H new ATOM 305 N TRP A 21 -1.805 3.074 -2.405 1.00 0.00 N ATOM 306 CA TRP A 21 -2.228 4.356 -1.921 1.00 0.00 C ATOM 307 C TRP A 21 -3.270 4.066 -0.872 1.00 0.00 C ATOM 308 O TRP A 21 -3.742 2.941 -0.728 1.00 0.00 O ATOM 309 CB TRP A 21 -2.754 5.309 -3.035 1.00 0.00 C ATOM 310 CG TRP A 21 -3.812 4.756 -3.986 1.00 0.00 C ATOM 311 CD1 TRP A 21 -5.169 4.777 -3.833 1.00 0.00 C ATOM 312 CD2 TRP A 21 -3.554 4.063 -5.223 1.00 0.00 C ATOM 313 NE1 TRP A 21 -5.780 4.124 -4.878 1.00 0.00 N ATOM 314 CE2 TRP A 21 -4.808 3.673 -5.743 1.00 0.00 C ATOM 315 CE3 TRP A 21 -2.372 3.754 -5.892 1.00 0.00 C ATOM 316 CZ2 TRP A 21 -4.899 2.955 -6.930 1.00 0.00 C ATOM 317 CZ3 TRP A 21 -2.465 3.032 -7.090 1.00 0.00 C ATOM 318 CH2 TRP A 21 -3.711 2.637 -7.601 1.00 0.00 C ATOM 0 H TRP A 21 -2.541 2.370 -2.349 1.00 0.00 H new ATOM 0 HA TRP A 21 -1.380 4.904 -1.509 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -3.164 6.197 -2.554 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -1.901 5.634 -3.631 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -5.689 5.241 -3.008 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -6.785 3.995 -4.993 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -1.414 4.061 -5.500 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 -5.858 2.651 -7.323 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -1.564 2.776 -7.628 1.00 0.00 H new ATOM 0 HH2 TRP A 21 -3.755 2.080 -8.525 1.00 0.00 H new ATOM 329 N CYS A 22 -3.644 5.119 -0.108 1.00 0.00 N ATOM 330 CA CYS A 22 -4.558 5.089 1.012 1.00 0.00 C ATOM 331 C CYS A 22 -5.795 5.836 0.565 1.00 0.00 C ATOM 332 O CYS A 22 -5.709 7.008 0.198 1.00 0.00 O ATOM 333 CB CYS A 22 -3.866 5.798 2.214 1.00 0.00 C ATOM 334 SG CYS A 22 -4.797 5.897 3.782 1.00 0.00 S ATOM 0 H CYS A 22 -3.284 6.057 -0.283 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.827 4.079 1.323 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.926 5.283 2.413 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.615 6.813 1.907 1.00 0.00 H new ATOM 339 N ASP A 23 -6.983 5.165 0.588 1.00 0.00 N ATOM 340 CA ASP A 23 -8.261 5.720 0.183 1.00 0.00 C ATOM 341 C ASP A 23 -9.052 6.120 1.416 1.00 0.00 C ATOM 342 O ASP A 23 -8.961 7.266 1.853 1.00 0.00 O ATOM 343 CB ASP A 23 -9.048 4.726 -0.724 1.00 0.00 C ATOM 344 CG ASP A 23 -8.634 4.897 -2.190 1.00 0.00 C ATOM 345 OD1 ASP A 23 -8.710 6.046 -2.701 1.00 0.00 O ATOM 346 OD2 ASP A 23 -8.265 3.875 -2.823 1.00 0.00 O ATOM 0 H ASP A 23 -7.054 4.197 0.902 1.00 0.00 H new ATOM 0 HA ASP A 23 -8.090 6.613 -0.418 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -8.857 3.702 -0.403 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -10.119 4.899 -0.620 1.00 0.00 H new ATOM 351 N HIS A 24 -9.874 5.197 1.979 1.00 0.00 N ATOM 352 CA HIS A 24 -10.835 5.505 3.023 1.00 0.00 C ATOM 353 C HIS A 24 -10.874 4.348 3.983 1.00 0.00 C ATOM 354 O HIS A 24 -10.829 4.536 5.197 1.00 0.00 O ATOM 355 CB HIS A 24 -12.271 5.776 2.487 1.00 0.00 C ATOM 356 CG HIS A 24 -12.348 6.954 1.553 1.00 0.00 C ATOM 357 ND1 HIS A 24 -12.266 6.872 0.178 1.00 0.00 N ATOM 358 CD2 HIS A 24 -12.476 8.279 1.836 1.00 0.00 C ATOM 359 CE1 HIS A 24 -12.347 8.141 -0.295 1.00 0.00 C ATOM 360 NE2 HIS A 24 -12.475 9.029 0.674 1.00 0.00 N ATOM 0 H HIS A 24 -9.873 4.214 1.705 1.00 0.00 H new ATOM 0 HA HIS A 24 -10.508 6.425 3.507 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -12.631 4.887 1.969 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -12.940 5.946 3.331 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -12.566 8.689 2.831 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -12.311 8.396 -1.344 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -12.555 10.042 0.585 1.00 0.00 H new ATOM 368 N ARG A 25 -10.985 3.107 3.432 1.00 0.00 N ATOM 369 CA ARG A 25 -11.179 1.852 4.130 1.00 0.00 C ATOM 370 C ARG A 25 -9.870 1.232 4.579 1.00 0.00 C ATOM 371 O ARG A 25 -9.822 0.539 5.594 1.00 0.00 O ATOM 372 CB ARG A 25 -11.945 0.828 3.248 1.00 0.00 C ATOM 373 CG ARG A 25 -13.323 1.342 2.791 1.00 0.00 C ATOM 374 CD ARG A 25 -14.083 0.361 1.879 1.00 0.00 C ATOM 375 NE ARG A 25 -14.365 -0.924 2.616 1.00 0.00 N ATOM 376 CZ ARG A 25 -15.463 -1.133 3.410 1.00 0.00 C ATOM 377 NH1 ARG A 25 -16.404 -0.162 3.584 1.00 0.00 N ATOM 378 NH2 ARG A 25 -15.613 -2.335 4.040 1.00 0.00 N ATOM 0 H ARG A 25 -10.935 2.974 2.422 1.00 0.00 H new ATOM 0 HA ARG A 25 -11.771 2.089 5.014 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -11.343 0.589 2.371 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -12.076 -0.099 3.807 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -13.932 1.551 3.670 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -13.191 2.286 2.263 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -15.019 0.812 1.548 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -13.495 0.154 0.985 1.00 0.00 H new ATOM 0 HE ARG A 25 -13.695 -1.687 2.517 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -16.298 0.740 3.119 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -17.214 -0.337 4.179 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -14.912 -3.066 3.917 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -16.426 -2.502 4.633 1.00 0.00 H new ATOM 392 N GLY A 26 -8.781 1.469 3.808 1.00 0.00 N ATOM 393 CA GLY A 26 -7.489 0.903 4.099 1.00 0.00 C ATOM 394 C GLY A 26 -6.616 1.174 2.926 1.00 0.00 C ATOM 395 O GLY A 26 -6.826 2.124 2.170 1.00 0.00 O ATOM 0 H GLY A 26 -8.798 2.058 2.976 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -7.069 1.347 5.002 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -7.570 -0.169 4.279 1.00 0.00 H new ATOM 399 N CYS A 27 -5.588 0.300 2.756 1.00 0.00 N ATOM 400 CA CYS A 27 -4.596 0.321 1.696 1.00 0.00 C ATOM 401 C CYS A 27 -5.091 -0.403 0.461 1.00 0.00 C ATOM 402 O CYS A 27 -5.973 -1.259 0.508 1.00 0.00 O ATOM 403 CB CYS A 27 -3.259 -0.354 2.130 1.00 0.00 C ATOM 404 SG CYS A 27 -2.237 0.679 3.217 1.00 0.00 S ATOM 0 H CYS A 27 -5.439 -0.475 3.403 1.00 0.00 H new ATOM 0 HA CYS A 27 -4.422 1.374 1.476 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -3.484 -1.290 2.640 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.684 -0.607 1.239 1.00 0.00 H new ATOM 409 N ILE A 28 -4.457 -0.032 -0.679 1.00 0.00 N ATOM 410 CA ILE A 28 -4.636 -0.538 -2.017 1.00 0.00 C ATOM 411 C ILE A 28 -3.298 -1.186 -2.304 1.00 0.00 C ATOM 412 O ILE A 28 -2.267 -0.671 -1.878 1.00 0.00 O ATOM 413 CB ILE A 28 -4.963 0.600 -2.993 1.00 0.00 C ATOM 414 CG1 ILE A 28 -6.257 1.343 -2.557 1.00 0.00 C ATOM 415 CG2 ILE A 28 -5.054 0.084 -4.444 1.00 0.00 C ATOM 416 CD1 ILE A 28 -7.564 0.578 -2.773 1.00 0.00 C ATOM 0 H ILE A 28 -3.746 0.699 -0.657 1.00 0.00 H new ATOM 0 HA ILE A 28 -5.468 -1.234 -2.124 1.00 0.00 H new ATOM 0 HB ILE A 28 -4.146 1.321 -2.964 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -6.173 1.591 -1.499 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -6.314 2.285 -3.102 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -5.287 0.914 -5.111 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -4.101 -0.358 -4.733 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -5.839 -0.669 -4.514 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -8.402 1.187 -2.435 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -7.683 0.353 -3.833 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -7.539 -0.352 -2.205 1.00 0.00 H new ATOM 428 N CYS A 29 -3.278 -2.352 -3.001 1.00 0.00 N ATOM 429 CA CYS A 29 -2.080 -3.091 -3.320 1.00 0.00 C ATOM 430 C CYS A 29 -2.102 -3.341 -4.807 1.00 0.00 C ATOM 431 O CYS A 29 -2.957 -4.067 -5.310 1.00 0.00 O ATOM 432 CB CYS A 29 -2.029 -4.434 -2.551 1.00 0.00 C ATOM 433 SG CYS A 29 -1.757 -4.144 -0.780 1.00 0.00 S ATOM 0 H CYS A 29 -4.127 -2.794 -3.354 1.00 0.00 H new ATOM 0 HA CYS A 29 -1.196 -2.524 -3.028 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.962 -4.979 -2.697 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -1.229 -5.058 -2.950 1.00 0.00 H new ATOM 438 N GLU A 30 -1.126 -2.733 -5.537 1.00 0.00 N ATOM 439 CA GLU A 30 -0.909 -2.891 -6.967 1.00 0.00 C ATOM 440 C GLU A 30 0.455 -3.525 -7.138 1.00 0.00 C ATOM 441 O GLU A 30 1.036 -4.034 -6.182 1.00 0.00 O ATOM 442 CB GLU A 30 -0.975 -1.540 -7.739 1.00 0.00 C ATOM 443 CG GLU A 30 -2.281 -0.748 -7.532 1.00 0.00 C ATOM 444 CD GLU A 30 -3.486 -1.540 -8.036 1.00 0.00 C ATOM 445 OE1 GLU A 30 -3.516 -1.863 -9.254 1.00 0.00 O ATOM 446 OE2 GLU A 30 -4.397 -1.827 -7.214 1.00 0.00 O ATOM 0 H GLU A 30 -0.452 -2.098 -5.109 1.00 0.00 H new ATOM 0 HA GLU A 30 -1.701 -3.513 -7.385 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -0.135 -0.918 -7.430 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -0.850 -1.738 -8.804 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -2.408 -0.519 -6.474 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -2.221 0.204 -8.059 1.00 0.00 H new ATOM 453 N SER A 31 1.000 -3.500 -8.380 1.00 0.00 N ATOM 454 CA SER A 31 2.326 -3.983 -8.713 1.00 0.00 C ATOM 455 C SER A 31 3.335 -2.829 -8.549 1.00 0.00 C ATOM 456 O SER A 31 4.258 -2.970 -7.702 1.00 0.00 O ATOM 457 CB SER A 31 2.410 -4.583 -10.142 1.00 0.00 C ATOM 458 OG SER A 31 1.894 -3.703 -11.134 1.00 0.00 O ATOM 459 OXT SER A 31 3.186 -1.797 -9.256 1.00 0.00 O ATOM 0 H SER A 31 0.499 -3.129 -9.187 1.00 0.00 H new ATOM 0 HA SER A 31 2.567 -4.797 -8.029 1.00 0.00 H new ATOM 0 HB2 SER A 31 3.449 -4.817 -10.374 1.00 0.00 H new ATOM 0 HB3 SER A 31 1.858 -5.522 -10.171 1.00 0.00 H new ATOM 0 HG SER A 31 2.142 -2.781 -10.914 1.00 0.00 H new TER 465 SER A 31