USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 196 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 Single : A 9 GLN : amide:sc= -2.98! C(o=-3!,f=-3.2!) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.647 X(o=-0.65,f=-0.43!) USER MOD Single : A 26 HIS : no HD1:sc= 0 X(o=0,f=-0.0038) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 15 N PRO A 2 1.002 1.018 -1.595 1.00 23.03 N ATOM 16 CA PRO A 2 1.391 0.127 -2.692 1.00 75.10 C ATOM 17 C PRO A 2 2.812 0.389 -3.177 1.00 3.43 C ATOM 18 O PRO A 2 3.287 1.526 -3.153 1.00 63.41 O ATOM 19 CB PRO A 2 0.380 0.459 -3.793 1.00 43.10 C ATOM 20 CG PRO A 2 -0.048 1.857 -3.505 1.00 31.51 C ATOM 21 CD PRO A 2 -0.014 2.000 -2.008 1.00 72.24 C ATOM 0 HA PRO A 2 1.384 -0.920 -2.389 1.00 75.10 H new ATOM 0 HB2 PRO A 2 0.831 0.379 -4.782 1.00 43.10 H new ATOM 0 HB3 PRO A 2 -0.467 -0.227 -3.773 1.00 43.10 H new ATOM 0 HG2 PRO A 2 0.619 2.575 -3.981 1.00 31.51 H new ATOM 0 HG3 PRO A 2 -1.049 2.046 -3.893 1.00 31.51 H new ATOM 0 HD2 PRO A 2 0.259 3.011 -1.707 1.00 72.24 H new ATOM 0 HD3 PRO A 2 -0.985 1.786 -1.562 1.00 72.24 H new ATOM 29 N LEU A 3 3.487 -0.667 -3.616 1.00 70.21 N ATOM 30 CA LEU A 3 4.856 -0.551 -4.108 1.00 14.35 C ATOM 31 C LEU A 3 4.873 -0.232 -5.599 1.00 4.40 C ATOM 32 O LEU A 3 3.865 -0.348 -6.296 1.00 0.12 O ATOM 33 CB LEU A 3 5.626 -1.846 -3.842 1.00 54.42 C ATOM 34 CG LEU A 3 5.981 -2.680 -5.074 1.00 12.44 C ATOM 35 CD1 LEU A 3 7.064 -3.693 -4.738 1.00 32.04 C ATOM 36 CD2 LEU A 3 4.744 -3.379 -5.619 1.00 1.11 C ATOM 0 H LEU A 3 3.109 -1.614 -3.642 1.00 70.21 H new ATOM 0 HA LEU A 3 5.340 0.267 -3.575 1.00 14.35 H new ATOM 0 HB2 LEU A 3 6.549 -1.596 -3.319 1.00 54.42 H new ATOM 0 HB3 LEU A 3 5.035 -2.465 -3.167 1.00 54.42 H new ATOM 0 HG LEU A 3 6.365 -2.011 -5.844 1.00 12.44 H new ATOM 0 HD11 LEU A 3 7.304 -4.277 -5.626 1.00 32.04 H new ATOM 0 HD12 LEU A 3 7.957 -3.171 -4.395 1.00 32.04 H new ATOM 0 HD13 LEU A 3 6.708 -4.358 -3.951 1.00 32.04 H new ATOM 0 HD21 LEU A 3 5.015 -3.968 -6.495 1.00 1.11 H new ATOM 0 HD22 LEU A 3 4.331 -4.036 -4.854 1.00 1.11 H new ATOM 0 HD23 LEU A 3 3.999 -2.634 -5.899 1.00 1.11 H new ATOM 48 N PRO A 4 6.047 0.179 -6.103 1.00 31.43 N ATOM 49 CA PRO A 4 6.225 0.520 -7.517 1.00 43.10 C ATOM 50 C PRO A 4 6.153 -0.705 -8.423 1.00 1.44 C ATOM 51 O PRO A 4 6.689 -1.763 -8.095 1.00 30.44 O ATOM 52 CB PRO A 4 7.626 1.135 -7.560 1.00 25.34 C ATOM 53 CG PRO A 4 8.336 0.541 -6.392 1.00 1.32 C ATOM 54 CD PRO A 4 7.290 0.340 -5.330 1.00 42.13 C ATOM 0 HA PRO A 4 5.441 1.186 -7.877 1.00 43.10 H new ATOM 0 HB2 PRO A 4 8.134 0.898 -8.495 1.00 25.34 H new ATOM 0 HB3 PRO A 4 7.584 2.222 -7.487 1.00 25.34 H new ATOM 0 HG2 PRO A 4 8.806 -0.405 -6.661 1.00 1.32 H new ATOM 0 HG3 PRO A 4 9.128 1.202 -6.040 1.00 1.32 H new ATOM 0 HD2 PRO A 4 7.500 -0.538 -4.720 1.00 42.13 H new ATOM 0 HD3 PRO A 4 7.235 1.193 -4.653 1.00 42.13 H new ATOM 62 N ASP A 5 5.488 -0.553 -9.563 1.00 23.23 N ATOM 63 CA ASP A 5 5.348 -1.647 -10.517 1.00 15.01 C ATOM 64 C ASP A 5 6.602 -1.785 -11.374 1.00 54.24 C ATOM 65 O ASP A 5 7.114 -2.887 -11.571 1.00 4.02 O ATOM 66 CB ASP A 5 4.127 -1.419 -11.410 1.00 34.44 C ATOM 67 CG ASP A 5 3.109 -0.493 -10.774 1.00 31.04 C ATOM 68 OD1 ASP A 5 3.417 0.707 -10.616 1.00 34.34 O ATOM 69 OD2 ASP A 5 2.005 -0.968 -10.433 1.00 1.00 O ATOM 0 H ASP A 5 5.038 0.316 -9.849 1.00 23.23 H new ATOM 0 HA ASP A 5 5.211 -2.571 -9.955 1.00 15.01 H new ATOM 0 HB2 ASP A 5 4.451 -0.999 -12.362 1.00 34.44 H new ATOM 0 HB3 ASP A 5 3.656 -2.377 -11.628 1.00 34.44 H new ATOM 74 N CYS A 6 7.090 -0.659 -11.884 1.00 24.11 N ATOM 75 CA CYS A 6 8.283 -0.653 -12.722 1.00 23.10 C ATOM 76 C CYS A 6 9.471 -1.260 -11.981 1.00 64.13 C ATOM 77 O CYS A 6 10.365 -1.846 -12.593 1.00 60.21 O ATOM 78 CB CYS A 6 8.617 0.774 -13.160 1.00 52.25 C ATOM 79 SG CYS A 6 7.235 1.647 -13.965 1.00 11.12 S ATOM 0 H CYS A 6 6.677 0.261 -11.731 1.00 24.11 H new ATOM 0 HA CYS A 6 8.079 -1.259 -13.605 1.00 23.10 H new ATOM 0 HB2 CYS A 6 8.935 1.345 -12.288 1.00 52.25 H new ATOM 0 HB3 CYS A 6 9.463 0.743 -13.847 1.00 52.25 H new ATOM 84 N CYS A 7 9.474 -1.116 -10.660 1.00 44.24 N ATOM 85 CA CYS A 7 10.551 -1.649 -9.835 1.00 4.21 C ATOM 86 C CYS A 7 10.493 -3.173 -9.782 1.00 11.31 C ATOM 87 O CYS A 7 11.513 -3.837 -9.602 1.00 64.42 O ATOM 88 CB CYS A 7 10.469 -1.075 -8.419 1.00 52.21 C ATOM 89 SG CYS A 7 12.037 -0.381 -7.806 1.00 3.35 S ATOM 0 H CYS A 7 8.742 -0.634 -10.138 1.00 44.24 H new ATOM 0 HA CYS A 7 11.499 -1.355 -10.285 1.00 4.21 H new ATOM 0 HB2 CYS A 7 9.707 -0.296 -8.398 1.00 52.21 H new ATOM 0 HB3 CYS A 7 10.141 -1.861 -7.738 1.00 52.21 H new ATOM 94 N ARG A 8 9.292 -3.719 -9.940 1.00 33.11 N ATOM 95 CA ARG A 8 9.100 -5.164 -9.909 1.00 54.12 C ATOM 96 C ARG A 8 9.492 -5.793 -11.243 1.00 23.02 C ATOM 97 O ARG A 8 10.100 -6.862 -11.280 1.00 22.44 O ATOM 98 CB ARG A 8 7.643 -5.499 -9.584 1.00 72.33 C ATOM 99 CG ARG A 8 7.375 -5.673 -8.098 1.00 55.23 C ATOM 100 CD ARG A 8 6.805 -7.049 -7.792 1.00 61.20 C ATOM 101 NE ARG A 8 7.793 -8.107 -7.990 1.00 11.52 N ATOM 102 CZ ARG A 8 7.614 -9.362 -7.596 1.00 20.44 C ATOM 103 NH1 ARG A 8 6.491 -9.716 -6.986 1.00 51.20 N ATOM 104 NH2 ARG A 8 8.560 -10.268 -7.811 1.00 53.14 N ATOM 0 H ARG A 8 8.437 -3.183 -10.091 1.00 33.11 H new ATOM 0 HA ARG A 8 9.743 -5.574 -9.130 1.00 54.12 H new ATOM 0 HB2 ARG A 8 7.002 -4.706 -9.970 1.00 72.33 H new ATOM 0 HB3 ARG A 8 7.365 -6.415 -10.104 1.00 72.33 H new ATOM 0 HG2 ARG A 8 8.301 -5.529 -7.541 1.00 55.23 H new ATOM 0 HG3 ARG A 8 6.678 -4.906 -7.761 1.00 55.23 H new ATOM 0 HD2 ARG A 8 6.449 -7.073 -6.762 1.00 61.20 H new ATOM 0 HD3 ARG A 8 5.942 -7.234 -8.432 1.00 61.20 H new ATOM 0 HE ARG A 8 8.668 -7.868 -8.456 1.00 11.52 H new ATOM 0 HH11 ARG A 8 5.761 -9.023 -6.818 1.00 51.20 H new ATOM 0 HH12 ARG A 8 6.357 -10.681 -6.685 1.00 51.20 H new ATOM 0 HH21 ARG A 8 9.426 -10.000 -8.279 1.00 53.14 H new ATOM 0 HH22 ARG A 8 8.421 -11.232 -7.508 1.00 53.14 H new ATOM 118 N GLN A 9 9.140 -5.122 -12.334 1.00 51.24 N ATOM 119 CA GLN A 9 9.455 -5.616 -13.670 1.00 32.35 C ATOM 120 C GLN A 9 10.701 -4.933 -14.223 1.00 72.03 C ATOM 121 O GLN A 9 11.195 -5.291 -15.292 1.00 64.53 O ATOM 122 CB GLN A 9 8.272 -5.389 -14.613 1.00 1.33 C ATOM 123 CG GLN A 9 6.945 -5.874 -14.052 1.00 50.03 C ATOM 124 CD GLN A 9 7.100 -7.080 -13.147 1.00 12.24 C ATOM 125 OE1 GLN A 9 7.876 -7.992 -13.435 1.00 14.52 O ATOM 126 NE2 GLN A 9 6.360 -7.091 -12.044 1.00 4.13 N ATOM 0 H GLN A 9 8.637 -4.235 -12.320 1.00 51.24 H new ATOM 0 HA GLN A 9 9.652 -6.686 -13.598 1.00 32.35 H new ATOM 0 HB2 GLN A 9 8.195 -4.325 -14.837 1.00 1.33 H new ATOM 0 HB3 GLN A 9 8.467 -5.900 -15.556 1.00 1.33 H new ATOM 0 HG2 GLN A 9 6.473 -5.065 -13.495 1.00 50.03 H new ATOM 0 HG3 GLN A 9 6.277 -6.126 -14.876 1.00 50.03 H new ATOM 0 HE21 GLN A 9 5.730 -6.314 -11.845 1.00 4.13 H new ATOM 0 HE22 GLN A 9 6.422 -7.877 -11.396 1.00 4.13 H new ATOM 135 N LYS A 10 11.204 -3.946 -13.489 1.00 61.43 N ATOM 136 CA LYS A 10 12.393 -3.212 -13.905 1.00 62.44 C ATOM 137 C LYS A 10 12.250 -2.713 -15.340 1.00 24.43 C ATOM 138 O LYS A 10 13.175 -2.830 -16.144 1.00 65.33 O ATOM 139 CB LYS A 10 13.634 -4.100 -13.784 1.00 50.01 C ATOM 140 CG LYS A 10 14.103 -4.297 -12.353 1.00 31.50 C ATOM 141 CD LYS A 10 14.609 -5.712 -12.122 1.00 53.41 C ATOM 142 CE LYS A 10 15.525 -5.785 -10.911 1.00 4.14 C ATOM 143 NZ LYS A 10 15.845 -7.192 -10.541 1.00 12.41 N ATOM 0 H LYS A 10 10.806 -3.636 -12.602 1.00 61.43 H new ATOM 0 HA LYS A 10 12.505 -2.349 -13.248 1.00 62.44 H new ATOM 0 HB2 LYS A 10 13.418 -5.074 -14.224 1.00 50.01 H new ATOM 0 HB3 LYS A 10 14.444 -3.660 -14.366 1.00 50.01 H new ATOM 0 HG2 LYS A 10 14.897 -3.584 -12.128 1.00 31.50 H new ATOM 0 HG3 LYS A 10 13.282 -4.087 -11.668 1.00 31.50 H new ATOM 0 HD2 LYS A 10 13.762 -6.384 -11.980 1.00 53.41 H new ATOM 0 HD3 LYS A 10 15.145 -6.057 -13.006 1.00 53.41 H new ATOM 0 HE2 LYS A 10 16.449 -5.246 -11.121 1.00 4.14 H new ATOM 0 HE3 LYS A 10 15.050 -5.286 -10.066 1.00 4.14 H new ATOM 0 HZ1 LYS A 10 16.472 -7.199 -9.711 1.00 12.41 H new ATOM 0 HZ2 LYS A 10 14.966 -7.700 -10.315 1.00 12.41 H new ATOM 0 HZ3 LYS A 10 16.321 -7.661 -11.338 1.00 12.41 H new ATOM 157 N THR A 11 11.086 -2.155 -15.654 1.00 54.12 N ATOM 158 CA THR A 11 10.822 -1.638 -16.991 1.00 1.30 C ATOM 159 C THR A 11 10.819 -0.113 -17.000 1.00 62.41 C ATOM 160 O THR A 11 10.820 0.511 -18.061 1.00 53.43 O ATOM 161 CB THR A 11 9.473 -2.146 -17.534 1.00 41.40 C ATOM 162 OG1 THR A 11 8.410 -1.307 -17.067 1.00 62.31 O ATOM 163 CG2 THR A 11 9.221 -3.582 -17.100 1.00 42.31 C ATOM 0 H THR A 11 10.310 -2.049 -15.000 1.00 54.12 H new ATOM 0 HA THR A 11 11.624 -2.001 -17.634 1.00 1.30 H new ATOM 0 HB THR A 11 9.509 -2.114 -18.623 1.00 41.40 H new ATOM 0 HG1 THR A 11 7.556 -1.635 -17.418 1.00 62.31 H new ATOM 0 HG21 THR A 11 8.263 -3.919 -17.495 1.00 42.31 H new ATOM 0 HG22 THR A 11 10.016 -4.222 -17.482 1.00 42.31 H new ATOM 0 HG23 THR A 11 9.203 -3.635 -16.011 1.00 42.31 H new ATOM 171 N CYS A 12 10.817 0.481 -15.812 1.00 30.24 N ATOM 172 CA CYS A 12 10.814 1.933 -15.682 1.00 24.10 C ATOM 173 C CYS A 12 11.219 2.354 -14.272 1.00 65.13 C ATOM 174 O CYS A 12 11.413 1.514 -13.394 1.00 21.42 O ATOM 175 CB CYS A 12 9.430 2.493 -16.015 1.00 43.14 C ATOM 176 SG CYS A 12 8.577 3.258 -14.599 1.00 73.33 S ATOM 0 H CYS A 12 10.817 -0.021 -14.924 1.00 30.24 H new ATOM 0 HA CYS A 12 11.541 2.337 -16.386 1.00 24.10 H new ATOM 0 HB2 CYS A 12 9.531 3.234 -16.808 1.00 43.14 H new ATOM 0 HB3 CYS A 12 8.809 1.688 -16.408 1.00 43.14 H new ATOM 181 N SER A 13 11.345 3.661 -14.064 1.00 64.41 N ATOM 182 CA SER A 13 11.731 4.194 -12.763 1.00 32.23 C ATOM 183 C SER A 13 10.661 3.898 -11.716 1.00 70.10 C ATOM 184 O SER A 13 9.471 3.839 -12.027 1.00 11.42 O ATOM 185 CB SER A 13 11.966 5.703 -12.855 1.00 62.45 C ATOM 186 OG SER A 13 12.901 6.011 -13.875 1.00 54.31 O ATOM 0 H SER A 13 11.185 4.370 -14.780 1.00 64.41 H new ATOM 0 HA SER A 13 12.658 3.707 -12.459 1.00 32.23 H new ATOM 0 HB2 SER A 13 11.022 6.210 -13.057 1.00 62.45 H new ATOM 0 HB3 SER A 13 12.330 6.077 -11.898 1.00 62.45 H new ATOM 0 HG SER A 13 13.033 6.981 -13.915 1.00 54.31 H new ATOM 192 N CYS A 14 11.094 3.712 -10.473 1.00 75.35 N ATOM 193 CA CYS A 14 10.175 3.421 -9.379 1.00 42.20 C ATOM 194 C CYS A 14 10.399 4.379 -8.212 1.00 63.12 C ATOM 195 O CYS A 14 9.446 4.864 -7.602 1.00 64.11 O ATOM 196 CB CYS A 14 10.351 1.976 -8.908 1.00 51.21 C ATOM 197 SG CYS A 14 12.076 1.390 -8.934 1.00 14.22 S ATOM 0 H CYS A 14 12.075 3.758 -10.199 1.00 75.35 H new ATOM 0 HA CYS A 14 9.158 3.555 -9.746 1.00 42.20 H new ATOM 0 HB2 CYS A 14 9.963 1.886 -7.893 1.00 51.21 H new ATOM 0 HB3 CYS A 14 9.747 1.323 -9.539 1.00 51.21 H new ATOM 202 N ARG A 15 11.665 4.646 -7.908 1.00 42.33 N ATOM 203 CA ARG A 15 12.015 5.545 -6.815 1.00 31.23 C ATOM 204 C ARG A 15 11.574 6.973 -7.122 1.00 60.12 C ATOM 205 O ARG A 15 11.734 7.874 -6.298 1.00 53.42 O ATOM 206 CB ARG A 15 13.523 5.509 -6.559 1.00 73.12 C ATOM 207 CG ARG A 15 13.961 6.358 -5.377 1.00 55.10 C ATOM 208 CD ARG A 15 15.037 5.661 -4.559 1.00 14.50 C ATOM 209 NE ARG A 15 16.187 5.285 -5.376 1.00 3.13 N ATOM 210 CZ ARG A 15 17.027 4.307 -5.056 1.00 22.03 C ATOM 211 NH1 ARG A 15 16.845 3.610 -3.942 1.00 44.25 N ATOM 212 NH2 ARG A 15 18.051 4.024 -5.850 1.00 65.24 N ATOM 0 H ARG A 15 12.465 4.253 -8.403 1.00 42.33 H new ATOM 0 HA ARG A 15 11.493 5.207 -5.920 1.00 31.23 H new ATOM 0 HB2 ARG A 15 13.829 4.477 -6.387 1.00 73.12 H new ATOM 0 HB3 ARG A 15 14.043 5.851 -7.454 1.00 73.12 H new ATOM 0 HG2 ARG A 15 14.338 7.316 -5.735 1.00 55.10 H new ATOM 0 HG3 ARG A 15 13.101 6.571 -4.742 1.00 55.10 H new ATOM 0 HD2 ARG A 15 15.364 6.319 -3.754 1.00 14.50 H new ATOM 0 HD3 ARG A 15 14.617 4.770 -4.092 1.00 14.50 H new ATOM 0 HE ARG A 15 16.355 5.801 -6.240 1.00 3.13 H new ATOM 0 HH11 ARG A 15 16.059 3.825 -3.329 1.00 44.25 H new ATOM 0 HH12 ARG A 15 17.491 2.860 -3.699 1.00 44.25 H new ATOM 0 HH21 ARG A 15 18.194 4.558 -6.707 1.00 65.24 H new ATOM 0 HH22 ARG A 15 18.695 3.273 -5.603 1.00 65.24 H new ATOM 226 N LEU A 16 11.020 7.172 -8.313 1.00 34.22 N ATOM 227 CA LEU A 16 10.556 8.490 -8.730 1.00 53.51 C ATOM 228 C LEU A 16 9.563 9.062 -7.723 1.00 50.32 C ATOM 229 O LEU A 16 9.527 10.271 -7.489 1.00 21.40 O ATOM 230 CB LEU A 16 9.908 8.411 -10.113 1.00 73.35 C ATOM 231 CG LEU A 16 8.380 8.343 -10.136 1.00 43.23 C ATOM 232 CD1 LEU A 16 7.853 8.643 -11.531 1.00 5.51 C ATOM 233 CD2 LEU A 16 7.900 6.978 -9.665 1.00 53.41 C ATOM 0 H LEU A 16 10.881 6.437 -9.007 1.00 34.22 H new ATOM 0 HA LEU A 16 11.420 9.153 -8.778 1.00 53.51 H new ATOM 0 HB2 LEU A 16 10.222 9.281 -10.689 1.00 73.35 H new ATOM 0 HB3 LEU A 16 10.299 7.532 -10.625 1.00 73.35 H new ATOM 0 HG LEU A 16 7.992 9.098 -9.453 1.00 43.23 H new ATOM 0 HD11 LEU A 16 6.764 8.590 -11.528 1.00 5.51 H new ATOM 0 HD12 LEU A 16 8.167 9.643 -11.831 1.00 5.51 H new ATOM 0 HD13 LEU A 16 8.250 7.912 -12.235 1.00 5.51 H new ATOM 0 HD21 LEU A 16 6.811 6.948 -9.688 1.00 53.41 H new ATOM 0 HD22 LEU A 16 8.298 6.205 -10.323 1.00 53.41 H new ATOM 0 HD23 LEU A 16 8.247 6.802 -8.647 1.00 53.41 H new ATOM 245 N TYR A 17 8.760 8.186 -7.129 1.00 42.51 N ATOM 246 CA TYR A 17 7.767 8.604 -6.147 1.00 54.11 C ATOM 247 C TYR A 17 8.437 9.084 -4.864 1.00 24.14 C ATOM 248 O TYR A 17 7.989 10.045 -4.239 1.00 25.43 O ATOM 249 CB TYR A 17 6.811 7.451 -5.836 1.00 14.31 C ATOM 250 CG TYR A 17 7.478 6.278 -5.154 1.00 42.25 C ATOM 251 CD1 TYR A 17 7.925 6.374 -3.843 1.00 24.24 C ATOM 252 CD2 TYR A 17 7.661 5.074 -5.823 1.00 33.44 C ATOM 253 CE1 TYR A 17 8.537 5.305 -3.217 1.00 35.25 C ATOM 254 CE2 TYR A 17 8.269 3.999 -5.204 1.00 25.30 C ATOM 255 CZ TYR A 17 8.706 4.119 -3.901 1.00 41.42 C ATOM 256 OH TYR A 17 9.313 3.052 -3.281 1.00 21.34 O ATOM 0 H TYR A 17 8.777 7.182 -7.310 1.00 42.51 H new ATOM 0 HA TYR A 17 7.201 9.433 -6.571 1.00 54.11 H new ATOM 0 HB2 TYR A 17 6.005 7.819 -5.201 1.00 14.31 H new ATOM 0 HB3 TYR A 17 6.354 7.109 -6.764 1.00 14.31 H new ATOM 0 HD1 TYR A 17 7.792 7.300 -3.303 1.00 24.24 H new ATOM 0 HD2 TYR A 17 7.322 4.977 -6.844 1.00 33.44 H new ATOM 0 HE1 TYR A 17 8.881 5.397 -2.198 1.00 35.25 H new ATOM 0 HE2 TYR A 17 8.402 3.069 -5.737 1.00 25.30 H new ATOM 0 HH TYR A 17 9.353 2.293 -3.900 1.00 21.34 H new ATOM 266 N GLU A 18 9.515 8.407 -4.478 1.00 13.11 N ATOM 267 CA GLU A 18 10.248 8.764 -3.269 1.00 33.11 C ATOM 268 C GLU A 18 10.773 10.194 -3.353 1.00 51.22 C ATOM 269 O GLU A 18 10.857 10.897 -2.345 1.00 54.43 O ATOM 270 CB GLU A 18 11.410 7.794 -3.046 1.00 3.41 C ATOM 271 CG GLU A 18 11.396 7.132 -1.679 1.00 24.53 C ATOM 272 CD GLU A 18 11.728 8.098 -0.558 1.00 53.13 C ATOM 273 OE1 GLU A 18 12.864 8.615 -0.537 1.00 1.14 O ATOM 274 OE2 GLU A 18 10.849 8.338 0.297 1.00 64.42 O ATOM 0 H GLU A 18 9.899 7.609 -4.985 1.00 13.11 H new ATOM 0 HA GLU A 18 9.561 8.697 -2.425 1.00 33.11 H new ATOM 0 HB2 GLU A 18 11.380 7.022 -3.815 1.00 3.41 H new ATOM 0 HB3 GLU A 18 12.350 8.332 -3.170 1.00 3.41 H new ATOM 0 HG2 GLU A 18 10.412 6.698 -1.500 1.00 24.53 H new ATOM 0 HG3 GLU A 18 12.113 6.311 -1.670 1.00 24.53 H new ATOM 360 N ASN A 25 6.134 15.713 0.110 1.00 64.23 N ATOM 361 CA ASN A 25 5.092 14.818 0.600 1.00 3.22 C ATOM 362 C ASN A 25 3.749 15.538 0.675 1.00 31.51 C ATOM 363 O ASN A 25 2.711 14.977 0.320 1.00 25.34 O ATOM 364 CB ASN A 25 5.468 14.271 1.979 1.00 41.12 C ATOM 365 CG ASN A 25 6.059 15.336 2.882 1.00 3.20 C ATOM 366 OD1 ASN A 25 7.074 15.951 2.553 1.00 12.34 O ATOM 367 ND2 ASN A 25 5.426 15.559 4.028 1.00 74.44 N ATOM 0 HA ASN A 25 5.001 13.988 -0.100 1.00 3.22 H new ATOM 0 HB2 ASN A 25 4.582 13.848 2.453 1.00 41.12 H new ATOM 0 HB3 ASN A 25 6.186 13.459 1.861 1.00 41.12 H new ATOM 0 HD21 ASN A 25 5.778 16.264 4.676 1.00 74.44 H new ATOM 0 HD22 ASN A 25 4.588 15.026 4.260 1.00 74.44 H new ATOM 374 N HIS A 26 3.776 16.783 1.139 1.00 53.13 N ATOM 375 CA HIS A 26 2.560 17.580 1.259 1.00 2.31 C ATOM 376 C HIS A 26 1.929 17.819 -0.109 1.00 60.34 C ATOM 377 O HIS A 26 0.714 17.975 -0.224 1.00 51.13 O ATOM 378 CB HIS A 26 2.867 18.918 1.932 1.00 2.42 C ATOM 379 CG HIS A 26 2.018 19.193 3.135 1.00 71.40 C ATOM 380 ND1 HIS A 26 1.059 20.183 3.169 1.00 34.40 N ATOM 381 CD2 HIS A 26 1.987 18.598 4.351 1.00 53.53 C ATOM 382 CE1 HIS A 26 0.475 20.187 4.354 1.00 23.33 C ATOM 383 NE2 HIS A 26 1.020 19.234 5.090 1.00 11.50 N ATOM 0 H HIS A 26 4.626 17.262 1.438 1.00 53.13 H new ATOM 0 HA HIS A 26 1.851 17.026 1.874 1.00 2.31 H new ATOM 0 HB2 HIS A 26 3.916 18.935 2.227 1.00 2.42 H new ATOM 0 HB3 HIS A 26 2.727 19.720 1.208 1.00 2.42 H new ATOM 0 HD2 HIS A 26 2.607 17.777 4.678 1.00 53.53 H new ATOM 0 HE1 HIS A 26 -0.313 20.855 4.668 1.00 23.33 H new ATOM 0 HE2 HIS A 26 0.764 19.008 6.051 1.00 11.50 H new ATOM 391 N ALA A 27 2.763 17.846 -1.144 1.00 21.03 N ATOM 392 CA ALA A 27 2.287 18.064 -2.504 1.00 14.12 C ATOM 393 C ALA A 27 1.243 17.023 -2.893 1.00 71.24 C ATOM 394 O ALA A 27 0.288 17.325 -3.609 1.00 22.33 O ATOM 395 CB ALA A 27 3.452 18.038 -3.482 1.00 32.11 C ATOM 0 H ALA A 27 3.772 17.719 -1.066 1.00 21.03 H new ATOM 0 HA ALA A 27 1.816 19.046 -2.545 1.00 14.12 H new ATOM 0 HB1 ALA A 27 3.081 18.202 -4.494 1.00 32.11 H new ATOM 0 HB2 ALA A 27 4.162 18.824 -3.224 1.00 32.11 H new ATOM 0 HB3 ALA A 27 3.949 17.069 -3.430 1.00 32.11 H new ATOM 401 N ALA A 28 1.432 15.796 -2.419 1.00 31.13 N ATOM 402 CA ALA A 28 0.506 14.710 -2.717 1.00 12.53 C ATOM 403 C ALA A 28 -0.653 14.690 -1.726 1.00 53.30 C ATOM 404 O ALA A 28 -1.770 14.306 -2.070 1.00 71.21 O ATOM 405 CB ALA A 28 1.236 13.376 -2.705 1.00 70.31 C ATOM 0 H ALA A 28 2.218 15.529 -1.827 1.00 31.13 H new ATOM 0 HA ALA A 28 0.096 14.878 -3.713 1.00 12.53 H new ATOM 0 HB1 ALA A 28 0.532 12.574 -2.929 1.00 70.31 H new ATOM 0 HB2 ALA A 28 2.025 13.386 -3.456 1.00 70.31 H new ATOM 0 HB3 ALA A 28 1.674 13.210 -1.721 1.00 70.31 H new ATOM 411 N GLY A 29 -0.380 15.107 -0.493 1.00 64.52 N ATOM 412 CA GLY A 29 -1.410 15.127 0.529 1.00 40.24 C ATOM 413 C GLY A 29 -2.513 16.119 0.219 1.00 14.44 C ATOM 414 O GLY A 29 -3.686 15.858 0.490 1.00 61.10 O ATOM 0 H GLY A 29 0.536 15.431 -0.184 1.00 64.52 H new ATOM 0 HA2 GLY A 29 -1.839 14.130 0.628 1.00 40.24 H new ATOM 0 HA3 GLY A 29 -0.960 15.377 1.490 1.00 40.24 H new ATOM 418 N ILE A 30 -2.138 17.261 -0.347 1.00 54.23 N ATOM 419 CA ILE A 30 -3.105 18.296 -0.693 1.00 33.24 C ATOM 420 C ILE A 30 -3.644 18.095 -2.105 1.00 12.21 C ATOM 421 O ILE A 30 -4.829 18.308 -2.365 1.00 73.41 O ATOM 422 CB ILE A 30 -2.487 19.702 -0.586 1.00 11.30 C ATOM 423 CG1 ILE A 30 -1.871 19.909 0.799 1.00 32.23 C ATOM 424 CG2 ILE A 30 -3.538 20.766 -0.868 1.00 71.42 C ATOM 425 CD1 ILE A 30 -2.888 20.241 1.869 1.00 4.41 C ATOM 0 H ILE A 30 -1.172 17.493 -0.576 1.00 54.23 H new ATOM 0 HA ILE A 30 -3.925 18.213 0.021 1.00 33.24 H new ATOM 0 HB ILE A 30 -1.697 19.792 -1.332 1.00 11.30 H new ATOM 0 HG12 ILE A 30 -1.334 19.006 1.088 1.00 32.23 H new ATOM 0 HG13 ILE A 30 -1.137 20.713 0.745 1.00 32.23 H new ATOM 0 HG21 ILE A 30 -3.086 21.754 -0.788 1.00 71.42 H new ATOM 0 HG22 ILE A 30 -3.934 20.628 -1.874 1.00 71.42 H new ATOM 0 HG23 ILE A 30 -4.348 20.678 -0.144 1.00 71.42 H new ATOM 0 HD11 ILE A 30 -2.381 20.374 2.824 1.00 4.41 H new ATOM 0 HD12 ILE A 30 -3.409 21.161 1.603 1.00 4.41 H new ATOM 0 HD13 ILE A 30 -3.608 19.427 1.951 1.00 4.41 H new ATOM 437 N LEU A 31 -2.767 17.683 -3.014 1.00 12.43 N ATOM 438 CA LEU A 31 -3.155 17.452 -4.401 1.00 23.41 C ATOM 439 C LEU A 31 -4.319 16.469 -4.484 1.00 43.33 C ATOM 440 O LEU A 31 -5.204 16.608 -5.329 1.00 12.52 O ATOM 441 CB LEU A 31 -1.965 16.919 -5.201 1.00 42.13 C ATOM 442 CG LEU A 31 -1.011 17.972 -5.766 1.00 43.12 C ATOM 443 CD1 LEU A 31 0.287 17.325 -6.226 1.00 15.21 C ATOM 444 CD2 LEU A 31 -1.668 18.727 -6.912 1.00 41.04 C ATOM 0 H LEU A 31 -1.783 17.502 -2.816 1.00 12.43 H new ATOM 0 HA LEU A 31 -3.475 18.403 -4.827 1.00 23.41 H new ATOM 0 HB2 LEU A 31 -1.394 16.247 -4.561 1.00 42.13 H new ATOM 0 HB3 LEU A 31 -2.347 16.322 -6.029 1.00 42.13 H new ATOM 0 HG LEU A 31 -0.777 18.684 -4.975 1.00 43.12 H new ATOM 0 HD11 LEU A 31 0.953 18.090 -6.625 1.00 15.21 H new ATOM 0 HD12 LEU A 31 0.767 16.831 -5.381 1.00 15.21 H new ATOM 0 HD13 LEU A 31 0.072 16.590 -7.002 1.00 15.21 H new ATOM 0 HD21 LEU A 31 -0.975 19.472 -7.302 1.00 41.04 H new ATOM 0 HD22 LEU A 31 -1.932 18.027 -7.705 1.00 41.04 H new ATOM 0 HD23 LEU A 31 -2.569 19.223 -6.552 1.00 41.04 H new ATOM 456 N THR A 32 -4.313 15.476 -3.601 1.00 25.13 N ATOM 457 CA THR A 32 -5.368 14.471 -3.573 1.00 64.13 C ATOM 458 C THR A 32 -6.448 14.836 -2.562 1.00 31.54 C ATOM 459 O THR A 32 -7.633 14.587 -2.787 1.00 33.42 O ATOM 460 CB THR A 32 -4.808 13.078 -3.230 1.00 23.34 C ATOM 461 OG1 THR A 32 -5.871 12.119 -3.187 1.00 3.31 O ATOM 462 CG2 THR A 32 -4.084 13.100 -1.892 1.00 14.25 C ATOM 0 H THR A 32 -3.588 15.346 -2.895 1.00 25.13 H new ATOM 0 HA THR A 32 -5.804 14.443 -4.572 1.00 64.13 H new ATOM 0 HB THR A 32 -4.096 12.796 -4.006 1.00 23.34 H new ATOM 0 HG1 THR A 32 -5.506 11.236 -2.970 1.00 3.31 H new ATOM 0 HG21 THR A 32 -3.697 12.105 -1.671 1.00 14.25 H new ATOM 0 HG22 THR A 32 -3.257 13.809 -1.937 1.00 14.25 H new ATOM 0 HG23 THR A 32 -4.778 13.402 -1.108 1.00 14.25 H new ATOM 470 N LEU A 33 -6.033 15.427 -1.447 1.00 22.10 N ATOM 471 CA LEU A 33 -6.966 15.827 -0.400 1.00 12.22 C ATOM 472 C LEU A 33 -7.660 14.611 0.205 1.00 20.13 C ATOM 473 O LEU A 33 -7.840 13.590 -0.456 1.00 34.43 O ATOM 474 CB LEU A 33 -8.008 16.796 -0.961 1.00 53.12 C ATOM 475 CG LEU A 33 -8.846 17.552 0.070 1.00 11.44 C ATOM 476 CD1 LEU A 33 -8.080 18.752 0.604 1.00 5.54 C ATOM 477 CD2 LEU A 33 -10.171 17.991 -0.536 1.00 70.43 C ATOM 0 H LEU A 33 -5.056 15.640 -1.245 1.00 22.10 H new ATOM 0 HA LEU A 33 -6.399 16.327 0.385 1.00 12.22 H new ATOM 0 HB2 LEU A 33 -7.496 17.525 -1.588 1.00 53.12 H new ATOM 0 HB3 LEU A 33 -8.683 16.237 -1.609 1.00 53.12 H new ATOM 0 HG LEU A 33 -9.055 16.880 0.902 1.00 11.44 H new ATOM 0 HD11 LEU A 33 -8.692 19.278 1.337 1.00 5.54 H new ATOM 0 HD12 LEU A 33 -7.158 18.414 1.077 1.00 5.54 H new ATOM 0 HD13 LEU A 33 -7.840 19.426 -0.219 1.00 5.54 H new ATOM 0 HD21 LEU A 33 -10.754 18.527 0.213 1.00 70.43 H new ATOM 0 HD22 LEU A 33 -9.983 18.646 -1.387 1.00 70.43 H new ATOM 0 HD23 LEU A 33 -10.727 17.115 -0.869 1.00 70.43 H new