USER MOD reduce.3.24.130724 H: found=0, std=0, add=244, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 244 hydrogens (8 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 NoAdj-H: A 1 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD Set 1.1: A 21 HIS :FLIP no HE2:sc= -5.35 F(o=-8.9!,f=-7.4) USER MOD Set 1.2: A 25 ASN : amide:sc= -2.04 K(o=-7.4,f=-14!) USER MOD Single : A 1 PCA N :NH3+ 180:sc= -0.724 (180deg=-0.724) USER MOD Single : A 9 GLN : amide:sc= -0.352 K(o=-0.35,f=-2.7!) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot -72:sc= 1.05 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 26 HIS : no HD1:sc= -0.0889 X(o=-0.089,f=-0.085) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 5.145 2.533 5.136 1.00 43.10 N HETATM 2 CA PCA A 1 6.247 2.017 4.331 1.00 13.45 C HETATM 3 CB PCA A 1 6.639 0.774 5.146 1.00 5.44 C HETATM 4 CG PCA A 1 6.454 1.330 6.580 1.00 75.52 C HETATM 5 CD PCA A 1 5.209 2.189 6.379 1.00 4.52 C HETATM 6 OE PCA A 1 4.418 2.482 7.249 1.00 64.32 O HETATM 7 C PCA A 1 5.712 1.836 2.923 1.00 34.02 C HETATM 8 O PCA A 1 5.494 0.746 2.393 1.00 0.23 O HETATM 0 H2 PCA A 1 5.466 2.674 6.115 1.00 43.10 H new HETATM 0 HA PCA A 1 7.141 2.619 4.170 1.00 13.45 H new HETATM 0 HB2 PCA A 1 5.993 -0.080 4.942 1.00 5.44 H new HETATM 0 HB3 PCA A 1 7.662 0.453 4.951 1.00 5.44 H new HETATM 0 HG2 PCA A 1 6.300 0.540 7.315 1.00 75.52 H new HETATM 0 HG3 PCA A 1 7.312 1.913 6.914 1.00 75.52 H new ATOM 15 N PRO A 2 5.491 2.996 2.288 1.00 40.52 N ATOM 16 CA PRO A 2 4.976 3.063 0.917 1.00 61.00 C ATOM 17 C PRO A 2 5.996 2.582 -0.109 1.00 41.14 C ATOM 18 O PRO A 2 7.126 3.070 -0.152 1.00 63.13 O ATOM 19 CB PRO A 2 4.681 4.552 0.721 1.00 43.23 C ATOM 20 CG PRO A 2 5.592 5.247 1.673 1.00 44.45 C ATOM 21 CD PRO A 2 5.728 4.333 2.859 1.00 40.14 C ATOM 0 HA PRO A 2 4.107 2.421 0.776 1.00 61.00 H new ATOM 0 HB2 PRO A 2 4.871 4.861 -0.307 1.00 43.23 H new ATOM 0 HB3 PRO A 2 3.637 4.780 0.934 1.00 43.23 H new ATOM 0 HG2 PRO A 2 6.562 5.439 1.215 1.00 44.45 H new ATOM 0 HG3 PRO A 2 5.183 6.213 1.970 1.00 44.45 H new ATOM 0 HD2 PRO A 2 6.717 4.407 3.312 1.00 40.14 H new ATOM 0 HD3 PRO A 2 5.002 4.572 3.636 1.00 40.14 H new ATOM 29 N LEU A 3 5.591 1.623 -0.935 1.00 13.51 N ATOM 30 CA LEU A 3 6.470 1.077 -1.963 1.00 32.54 C ATOM 31 C LEU A 3 6.318 1.843 -3.273 1.00 22.50 C ATOM 32 O LEU A 3 5.302 2.488 -3.529 1.00 12.41 O ATOM 33 CB LEU A 3 6.165 -0.406 -2.187 1.00 14.52 C ATOM 34 CG LEU A 3 5.232 -0.730 -3.355 1.00 5.33 C ATOM 35 CD1 LEU A 3 6.024 -1.268 -4.536 1.00 64.12 C ATOM 36 CD2 LEU A 3 4.167 -1.728 -2.925 1.00 53.55 C ATOM 0 H LEU A 3 4.660 1.208 -0.913 1.00 13.51 H new ATOM 0 HA LEU A 3 7.499 1.182 -1.620 1.00 32.54 H new ATOM 0 HB2 LEU A 3 7.107 -0.931 -2.344 1.00 14.52 H new ATOM 0 HB3 LEU A 3 5.725 -0.808 -1.274 1.00 14.52 H new ATOM 0 HG LEU A 3 4.735 0.189 -3.665 1.00 5.33 H new ATOM 0 HD11 LEU A 3 5.344 -1.493 -5.358 1.00 64.12 H new ATOM 0 HD12 LEU A 3 6.749 -0.521 -4.859 1.00 64.12 H new ATOM 0 HD13 LEU A 3 6.548 -2.177 -4.239 1.00 64.12 H new ATOM 0 HD21 LEU A 3 3.512 -1.947 -3.768 1.00 53.55 H new ATOM 0 HD22 LEU A 3 4.645 -2.648 -2.588 1.00 53.55 H new ATOM 0 HD23 LEU A 3 3.580 -1.305 -2.110 1.00 53.55 H new ATOM 48 N PRO A 4 7.352 1.769 -4.125 1.00 34.41 N ATOM 49 CA PRO A 4 7.356 2.447 -5.425 1.00 21.44 C ATOM 50 C PRO A 4 6.374 1.821 -6.408 1.00 74.44 C ATOM 51 O PRO A 4 6.149 0.610 -6.390 1.00 54.34 O ATOM 52 CB PRO A 4 8.794 2.263 -5.915 1.00 44.04 C ATOM 53 CG PRO A 4 9.276 1.033 -5.226 1.00 10.42 C ATOM 54 CD PRO A 4 8.595 1.017 -3.885 1.00 70.12 C ATOM 0 HA PRO A 4 7.049 3.490 -5.343 1.00 21.44 H new ATOM 0 HB2 PRO A 4 8.831 2.150 -6.998 1.00 44.04 H new ATOM 0 HB3 PRO A 4 9.411 3.125 -5.663 1.00 44.04 H new ATOM 0 HG2 PRO A 4 9.028 0.141 -5.801 1.00 10.42 H new ATOM 0 HG3 PRO A 4 10.360 1.048 -5.113 1.00 10.42 H new ATOM 0 HD2 PRO A 4 8.391 0.000 -3.550 1.00 70.12 H new ATOM 0 HD3 PRO A 4 9.208 1.489 -3.117 1.00 70.12 H new ATOM 62 N ASP A 5 5.792 2.652 -7.266 1.00 34.23 N ATOM 63 CA ASP A 5 4.834 2.179 -8.259 1.00 12.14 C ATOM 64 C ASP A 5 5.548 1.706 -9.521 1.00 3.41 C ATOM 65 O ASP A 5 5.254 0.634 -10.049 1.00 71.30 O ATOM 66 CB ASP A 5 3.838 3.287 -8.606 1.00 21.02 C ATOM 67 CG ASP A 5 3.726 4.329 -7.510 1.00 43.04 C ATOM 68 OD1 ASP A 5 4.761 4.935 -7.160 1.00 75.35 O ATOM 69 OD2 ASP A 5 2.605 4.538 -7.002 1.00 54.34 O ATOM 0 H ASP A 5 5.967 3.657 -7.294 1.00 34.23 H new ATOM 0 HA ASP A 5 4.292 1.335 -7.832 1.00 12.14 H new ATOM 0 HB2 ASP A 5 4.146 3.771 -9.533 1.00 21.02 H new ATOM 0 HB3 ASP A 5 2.857 2.847 -8.786 1.00 21.02 H new ATOM 74 N CYS A 6 6.488 2.514 -10.000 1.00 51.35 N ATOM 75 CA CYS A 6 7.244 2.181 -11.202 1.00 30.45 C ATOM 76 C CYS A 6 7.941 0.832 -11.048 1.00 73.44 C ATOM 77 O CYS A 6 8.135 0.106 -12.024 1.00 52.23 O ATOM 78 CB CYS A 6 8.277 3.270 -11.498 1.00 72.43 C ATOM 79 SG CYS A 6 7.556 4.841 -12.073 1.00 63.23 S ATOM 0 H CYS A 6 6.745 3.405 -9.574 1.00 51.35 H new ATOM 0 HA CYS A 6 6.545 2.117 -12.036 1.00 30.45 H new ATOM 0 HB2 CYS A 6 8.859 3.458 -10.596 1.00 72.43 H new ATOM 0 HB3 CYS A 6 8.970 2.902 -12.254 1.00 72.43 H new ATOM 84 N CYS A 7 8.314 0.501 -9.817 1.00 4.53 N ATOM 85 CA CYS A 7 8.990 -0.759 -9.534 1.00 35.31 C ATOM 86 C CYS A 7 8.040 -1.939 -9.724 1.00 24.11 C ATOM 87 O CYS A 7 8.466 -3.043 -10.066 1.00 10.51 O ATOM 88 CB CYS A 7 9.540 -0.758 -8.106 1.00 60.25 C ATOM 89 SG CYS A 7 11.264 -1.331 -7.974 1.00 61.40 S ATOM 0 H CYS A 7 8.159 1.089 -8.998 1.00 4.53 H new ATOM 0 HA CYS A 7 9.818 -0.864 -10.235 1.00 35.31 H new ATOM 0 HB2 CYS A 7 9.472 0.252 -7.702 1.00 60.25 H new ATOM 0 HB3 CYS A 7 8.909 -1.393 -7.484 1.00 60.25 H new ATOM 94 N ARG A 8 6.753 -1.698 -9.500 1.00 11.52 N ATOM 95 CA ARG A 8 5.744 -2.739 -9.645 1.00 75.42 C ATOM 96 C ARG A 8 5.371 -2.935 -11.112 1.00 41.30 C ATOM 97 O ARG A 8 5.109 -4.054 -11.551 1.00 54.13 O ATOM 98 CB ARG A 8 4.496 -2.387 -8.834 1.00 14.13 C ATOM 99 CG ARG A 8 3.281 -3.230 -9.186 1.00 63.44 C ATOM 100 CD ARG A 8 2.697 -3.907 -7.957 1.00 20.55 C ATOM 101 NE ARG A 8 1.278 -4.212 -8.122 1.00 24.54 N ATOM 102 CZ ARG A 8 0.817 -5.133 -8.962 1.00 4.54 C ATOM 103 NH1 ARG A 8 1.659 -5.834 -9.708 1.00 72.24 N ATOM 104 NH2 ARG A 8 -0.488 -5.353 -9.055 1.00 42.44 N ATOM 0 H ARG A 8 6.384 -0.790 -9.217 1.00 11.52 H new ATOM 0 HA ARG A 8 6.164 -3.671 -9.267 1.00 75.42 H new ATOM 0 HB2 ARG A 8 4.716 -2.508 -7.773 1.00 14.13 H new ATOM 0 HB3 ARG A 8 4.256 -1.336 -8.991 1.00 14.13 H new ATOM 0 HG2 ARG A 8 2.522 -2.600 -9.651 1.00 63.44 H new ATOM 0 HG3 ARG A 8 3.561 -3.985 -9.920 1.00 63.44 H new ATOM 0 HD2 ARG A 8 3.245 -4.828 -7.756 1.00 20.55 H new ATOM 0 HD3 ARG A 8 2.830 -3.261 -7.089 1.00 20.55 H new ATOM 0 HE ARG A 8 0.604 -3.690 -7.562 1.00 24.54 H new ATOM 0 HH11 ARG A 8 2.663 -5.667 -9.638 1.00 72.24 H new ATOM 0 HH12 ARG A 8 1.303 -6.540 -10.352 1.00 72.24 H new ATOM 0 HH21 ARG A 8 -1.138 -4.815 -8.482 1.00 42.44 H new ATOM 0 HH22 ARG A 8 -0.841 -6.060 -9.700 1.00 42.44 H new ATOM 118 N GLN A 9 5.350 -1.838 -11.863 1.00 21.21 N ATOM 119 CA GLN A 9 5.009 -1.890 -13.280 1.00 14.55 C ATOM 120 C GLN A 9 6.266 -1.897 -14.143 1.00 31.23 C ATOM 121 O GLN A 9 6.196 -2.075 -15.359 1.00 40.00 O ATOM 122 CB GLN A 9 4.124 -0.699 -13.656 1.00 64.40 C ATOM 123 CG GLN A 9 2.807 -0.657 -12.899 1.00 53.01 C ATOM 124 CD GLN A 9 1.608 -0.541 -13.820 1.00 42.51 C ATOM 125 OE1 GLN A 9 1.716 -0.752 -15.028 1.00 62.23 O ATOM 126 NE2 GLN A 9 0.456 -0.202 -13.253 1.00 21.41 N ATOM 0 H GLN A 9 5.565 -0.904 -11.514 1.00 21.21 H new ATOM 0 HA GLN A 9 4.461 -2.814 -13.463 1.00 14.55 H new ATOM 0 HB2 GLN A 9 4.672 0.224 -13.467 1.00 64.40 H new ATOM 0 HB3 GLN A 9 3.918 -0.734 -14.726 1.00 64.40 H new ATOM 0 HG2 GLN A 9 2.711 -1.559 -12.295 1.00 53.01 H new ATOM 0 HG3 GLN A 9 2.815 0.188 -12.211 1.00 53.01 H new ATOM 0 HE21 GLN A 9 0.412 -0.036 -12.248 1.00 21.41 H new ATOM 0 HE22 GLN A 9 -0.385 -0.107 -13.823 1.00 21.41 H new ATOM 135 N LYS A 10 7.416 -1.703 -13.506 1.00 52.20 N ATOM 136 CA LYS A 10 8.690 -1.688 -14.214 1.00 42.04 C ATOM 137 C LYS A 10 8.659 -0.693 -15.370 1.00 11.42 C ATOM 138 O LYS A 10 9.129 -0.986 -16.469 1.00 64.24 O ATOM 139 CB LYS A 10 9.021 -3.086 -14.741 1.00 32.42 C ATOM 140 CG LYS A 10 9.513 -4.040 -13.666 1.00 74.31 C ATOM 141 CD LYS A 10 11.019 -3.951 -13.488 1.00 60.54 C ATOM 142 CE LYS A 10 11.608 -5.283 -13.050 1.00 21.44 C ATOM 143 NZ LYS A 10 13.097 -5.257 -13.047 1.00 70.52 N ATOM 0 H LYS A 10 7.491 -1.554 -12.500 1.00 52.20 H new ATOM 0 HA LYS A 10 9.463 -1.378 -13.511 1.00 42.04 H new ATOM 0 HB2 LYS A 10 8.132 -3.508 -15.211 1.00 32.42 H new ATOM 0 HB3 LYS A 10 9.782 -3.002 -15.517 1.00 32.42 H new ATOM 0 HG2 LYS A 10 9.020 -3.811 -12.721 1.00 74.31 H new ATOM 0 HG3 LYS A 10 9.237 -5.061 -13.930 1.00 74.31 H new ATOM 0 HD2 LYS A 10 11.479 -3.639 -14.425 1.00 60.54 H new ATOM 0 HD3 LYS A 10 11.254 -3.187 -12.747 1.00 60.54 H new ATOM 0 HE2 LYS A 10 11.247 -5.529 -12.051 1.00 21.44 H new ATOM 0 HE3 LYS A 10 11.260 -6.071 -13.718 1.00 21.44 H new ATOM 0 HZ1 LYS A 10 13.460 -6.183 -12.743 1.00 70.52 H new ATOM 0 HZ2 LYS A 10 13.442 -5.048 -14.005 1.00 70.52 H new ATOM 0 HZ3 LYS A 10 13.430 -4.522 -12.391 1.00 70.52 H new ATOM 157 N THR A 11 8.103 0.487 -15.114 1.00 13.54 N ATOM 158 CA THR A 11 8.011 1.526 -16.132 1.00 14.23 C ATOM 159 C THR A 11 8.985 2.664 -15.846 1.00 75.45 C ATOM 160 O THR A 11 9.106 3.603 -16.633 1.00 55.13 O ATOM 161 CB THR A 11 6.583 2.098 -16.223 1.00 43.31 C ATOM 162 OG1 THR A 11 6.623 3.528 -16.154 1.00 44.14 O ATOM 163 CG2 THR A 11 5.710 1.556 -15.102 1.00 21.03 C ATOM 0 H THR A 11 7.709 0.747 -14.210 1.00 13.54 H new ATOM 0 HA THR A 11 8.270 1.061 -17.083 1.00 14.23 H new ATOM 0 HB THR A 11 6.153 1.792 -17.177 1.00 43.31 H new ATOM 0 HG1 THR A 11 6.845 3.805 -15.241 1.00 44.14 H new ATOM 0 HG21 THR A 11 4.707 1.974 -15.187 1.00 21.03 H new ATOM 0 HG22 THR A 11 5.658 0.470 -15.174 1.00 21.03 H new ATOM 0 HG23 THR A 11 6.139 1.835 -14.140 1.00 21.03 H new ATOM 171 N CYS A 12 9.678 2.573 -14.717 1.00 2.03 N ATOM 172 CA CYS A 12 10.643 3.594 -14.327 1.00 14.40 C ATOM 173 C CYS A 12 11.379 3.190 -13.053 1.00 34.31 C ATOM 174 O CYS A 12 11.021 2.207 -12.403 1.00 4.53 O ATOM 175 CB CYS A 12 9.939 4.937 -14.118 1.00 71.20 C ATOM 176 SG CYS A 12 8.123 4.819 -14.033 1.00 40.10 S ATOM 0 H CYS A 12 9.590 1.802 -14.055 1.00 2.03 H new ATOM 0 HA CYS A 12 11.373 3.694 -15.130 1.00 14.40 H new ATOM 0 HB2 CYS A 12 10.307 5.388 -13.196 1.00 71.20 H new ATOM 0 HB3 CYS A 12 10.211 5.608 -14.932 1.00 71.20 H new ATOM 181 N SER A 13 12.408 3.954 -12.703 1.00 11.35 N ATOM 182 CA SER A 13 13.197 3.674 -11.509 1.00 32.14 C ATOM 183 C SER A 13 12.345 3.809 -10.250 1.00 74.13 C ATOM 184 O SER A 13 11.413 4.612 -10.201 1.00 14.23 O ATOM 185 CB SER A 13 14.396 4.621 -11.430 1.00 60.31 C ATOM 186 OG SER A 13 15.406 4.242 -12.350 1.00 14.33 O ATOM 0 H SER A 13 12.715 4.772 -13.229 1.00 11.35 H new ATOM 0 HA SER A 13 13.557 2.647 -11.575 1.00 32.14 H new ATOM 0 HB2 SER A 13 14.073 5.641 -11.640 1.00 60.31 H new ATOM 0 HB3 SER A 13 14.801 4.617 -10.418 1.00 60.31 H new ATOM 0 HG SER A 13 16.161 4.863 -12.282 1.00 14.33 H new ATOM 192 N CYS A 14 12.671 3.017 -9.235 1.00 21.24 N ATOM 193 CA CYS A 14 11.937 3.046 -7.975 1.00 61.53 C ATOM 194 C CYS A 14 12.576 4.025 -6.995 1.00 42.34 C ATOM 195 O CYS A 14 12.322 3.971 -5.792 1.00 73.42 O ATOM 196 CB CYS A 14 11.889 1.647 -7.357 1.00 21.11 C ATOM 197 SG CYS A 14 12.303 0.306 -8.518 1.00 65.11 S ATOM 0 H CYS A 14 13.439 2.346 -9.260 1.00 21.24 H new ATOM 0 HA CYS A 14 10.920 3.380 -8.183 1.00 61.53 H new ATOM 0 HB2 CYS A 14 12.580 1.610 -6.515 1.00 21.11 H new ATOM 0 HB3 CYS A 14 10.890 1.472 -6.958 1.00 21.11 H new ATOM 202 N ARG A 15 13.407 4.921 -7.520 1.00 32.44 N ATOM 203 CA ARG A 15 14.083 5.912 -6.692 1.00 22.13 C ATOM 204 C ARG A 15 13.434 7.284 -6.847 1.00 34.04 C ATOM 205 O ARG A 15 13.686 8.195 -6.057 1.00 32.12 O ATOM 206 CB ARG A 15 15.565 5.992 -7.063 1.00 50.52 C ATOM 207 CG ARG A 15 16.238 4.635 -7.182 1.00 73.33 C ATOM 208 CD ARG A 15 17.603 4.629 -6.513 1.00 62.11 C ATOM 209 NE ARG A 15 18.034 3.279 -6.160 1.00 61.12 N ATOM 210 CZ ARG A 15 19.052 3.022 -5.346 1.00 71.54 C ATOM 211 NH1 ARG A 15 19.740 4.017 -4.804 1.00 75.01 N ATOM 212 NH2 ARG A 15 19.384 1.766 -5.073 1.00 55.12 N ATOM 0 H ARG A 15 13.628 4.980 -8.514 1.00 32.44 H new ATOM 0 HA ARG A 15 13.992 5.602 -5.651 1.00 22.13 H new ATOM 0 HB2 ARG A 15 15.665 6.522 -8.010 1.00 50.52 H new ATOM 0 HB3 ARG A 15 16.088 6.582 -6.310 1.00 50.52 H new ATOM 0 HG2 ARG A 15 15.605 3.873 -6.727 1.00 73.33 H new ATOM 0 HG3 ARG A 15 16.346 4.373 -8.234 1.00 73.33 H new ATOM 0 HD2 ARG A 15 18.336 5.080 -7.181 1.00 62.11 H new ATOM 0 HD3 ARG A 15 17.569 5.245 -5.615 1.00 62.11 H new ATOM 0 HE ARG A 15 17.526 2.490 -6.560 1.00 61.12 H new ATOM 0 HH11 ARG A 15 19.488 4.983 -5.011 1.00 75.01 H new ATOM 0 HH12 ARG A 15 20.521 3.816 -4.179 1.00 75.01 H new ATOM 0 HH21 ARG A 15 18.857 0.997 -5.488 1.00 55.12 H new ATOM 0 HH22 ARG A 15 20.166 1.569 -4.448 1.00 55.12 H new ATOM 226 N LEU A 16 12.597 7.425 -7.869 1.00 62.40 N ATOM 227 CA LEU A 16 11.911 8.686 -8.128 1.00 63.34 C ATOM 228 C LEU A 16 10.787 8.911 -7.123 1.00 33.12 C ATOM 229 O LEU A 16 10.438 10.050 -6.811 1.00 32.30 O ATOM 230 CB LEU A 16 11.349 8.700 -9.551 1.00 61.00 C ATOM 231 CG LEU A 16 10.990 7.337 -10.145 1.00 1.25 C ATOM 232 CD1 LEU A 16 10.059 6.578 -9.212 1.00 61.44 C ATOM 233 CD2 LEU A 16 10.354 7.504 -11.517 1.00 3.00 C ATOM 0 H LEU A 16 12.377 6.682 -8.532 1.00 62.40 H new ATOM 0 HA LEU A 16 12.635 9.494 -8.022 1.00 63.34 H new ATOM 0 HB2 LEU A 16 10.456 9.325 -9.561 1.00 61.00 H new ATOM 0 HB3 LEU A 16 12.080 9.177 -10.204 1.00 61.00 H new ATOM 0 HG LEU A 16 11.907 6.759 -10.260 1.00 1.25 H new ATOM 0 HD11 LEU A 16 9.814 5.611 -9.650 1.00 61.44 H new ATOM 0 HD12 LEU A 16 10.551 6.427 -8.251 1.00 61.44 H new ATOM 0 HD13 LEU A 16 9.144 7.152 -9.065 1.00 61.44 H new ATOM 0 HD21 LEU A 16 10.105 6.524 -11.924 1.00 3.00 H new ATOM 0 HD22 LEU A 16 9.446 8.101 -11.427 1.00 3.00 H new ATOM 0 HD23 LEU A 16 11.054 8.007 -12.184 1.00 3.00 H new ATOM 245 N TYR A 17 10.225 7.819 -6.617 1.00 71.53 N ATOM 246 CA TYR A 17 9.140 7.896 -5.647 1.00 13.54 C ATOM 247 C TYR A 17 9.641 8.436 -4.311 1.00 3.32 C ATOM 248 O TYR A 17 8.944 9.190 -3.633 1.00 40.51 O ATOM 249 CB TYR A 17 8.506 6.519 -5.447 1.00 71.30 C ATOM 250 CG TYR A 17 9.197 5.681 -4.395 1.00 12.23 C ATOM 251 CD1 TYR A 17 10.547 5.373 -4.500 1.00 63.53 C ATOM 252 CD2 TYR A 17 8.499 5.199 -3.294 1.00 52.30 C ATOM 253 CE1 TYR A 17 11.182 4.607 -3.542 1.00 21.05 C ATOM 254 CE2 TYR A 17 9.126 4.434 -2.330 1.00 12.24 C ATOM 255 CZ TYR A 17 10.467 4.140 -2.458 1.00 43.41 C ATOM 256 OH TYR A 17 11.096 3.379 -1.500 1.00 64.32 O ATOM 0 H TYR A 17 10.503 6.869 -6.863 1.00 71.53 H new ATOM 0 HA TYR A 17 8.387 8.581 -6.037 1.00 13.54 H new ATOM 0 HB2 TYR A 17 7.460 6.647 -5.168 1.00 71.30 H new ATOM 0 HB3 TYR A 17 8.520 5.981 -6.395 1.00 71.30 H new ATOM 0 HD1 TYR A 17 11.110 5.739 -5.346 1.00 63.53 H new ATOM 0 HD2 TYR A 17 7.448 5.427 -3.190 1.00 52.30 H new ATOM 0 HE1 TYR A 17 12.232 4.375 -3.641 1.00 21.05 H new ATOM 0 HE2 TYR A 17 8.569 4.068 -1.480 1.00 12.24 H new ATOM 0 HH TYR A 17 10.452 3.132 -0.804 1.00 64.32 H new ATOM 266 N GLU A 18 10.856 8.044 -3.940 1.00 42.10 N ATOM 267 CA GLU A 18 11.452 8.488 -2.685 1.00 52.23 C ATOM 268 C GLU A 18 11.583 10.008 -2.653 1.00 54.31 C ATOM 269 O GLU A 18 11.466 10.631 -1.597 1.00 25.45 O ATOM 270 CB GLU A 18 12.825 7.843 -2.491 1.00 24.15 C ATOM 271 CG GLU A 18 12.849 6.776 -1.408 1.00 50.55 C ATOM 272 CD GLU A 18 13.510 7.256 -0.131 1.00 3.10 C ATOM 273 OE1 GLU A 18 13.184 8.374 0.322 1.00 65.35 O ATOM 274 OE2 GLU A 18 14.353 6.515 0.416 1.00 61.20 O ATOM 0 H GLU A 18 11.447 7.420 -4.490 1.00 42.10 H new ATOM 0 HA GLU A 18 10.795 8.180 -1.871 1.00 52.23 H new ATOM 0 HB2 GLU A 18 13.145 7.399 -3.434 1.00 24.15 H new ATOM 0 HB3 GLU A 18 13.549 8.618 -2.242 1.00 24.15 H new ATOM 0 HG2 GLU A 18 11.828 6.463 -1.189 1.00 50.55 H new ATOM 0 HG3 GLU A 18 13.379 5.899 -1.779 1.00 50.55 H new ATOM 281 N LEU A 19 11.826 10.600 -3.817 1.00 75.25 N ATOM 282 CA LEU A 19 11.973 12.047 -3.924 1.00 40.32 C ATOM 283 C LEU A 19 10.696 12.758 -3.488 1.00 51.45 C ATOM 284 O LEU A 19 10.733 13.681 -2.673 1.00 24.32 O ATOM 285 CB LEU A 19 12.324 12.439 -5.361 1.00 10.45 C ATOM 286 CG LEU A 19 13.790 12.274 -5.762 1.00 41.41 C ATOM 287 CD1 LEU A 19 14.044 10.872 -6.292 1.00 30.55 C ATOM 288 CD2 LEU A 19 14.179 13.317 -6.800 1.00 62.33 C ATOM 0 H LEU A 19 11.925 10.100 -4.700 1.00 75.25 H new ATOM 0 HA LEU A 19 12.782 12.355 -3.262 1.00 40.32 H new ATOM 0 HB2 LEU A 19 11.713 11.842 -6.039 1.00 10.45 H new ATOM 0 HB3 LEU A 19 12.042 13.481 -5.511 1.00 10.45 H new ATOM 0 HG LEU A 19 14.408 12.423 -4.877 1.00 41.41 H new ATOM 0 HD11 LEU A 19 15.093 10.773 -6.572 1.00 30.55 H new ATOM 0 HD12 LEU A 19 13.805 10.142 -5.519 1.00 30.55 H new ATOM 0 HD13 LEU A 19 13.417 10.694 -7.165 1.00 30.55 H new ATOM 0 HD21 LEU A 19 15.226 13.185 -7.074 1.00 62.33 H new ATOM 0 HD22 LEU A 19 13.554 13.200 -7.686 1.00 62.33 H new ATOM 0 HD23 LEU A 19 14.036 14.315 -6.385 1.00 62.33 H new ATOM 300 N LEU A 20 9.566 12.323 -4.035 1.00 64.34 N ATOM 301 CA LEU A 20 8.276 12.916 -3.702 1.00 21.24 C ATOM 302 C LEU A 20 7.815 12.473 -2.317 1.00 1.03 C ATOM 303 O LEU A 20 7.357 13.287 -1.514 1.00 21.43 O ATOM 304 CB LEU A 20 7.229 12.530 -4.748 1.00 21.41 C ATOM 305 CG LEU A 20 7.762 11.865 -6.018 1.00 5.53 C ATOM 306 CD1 LEU A 20 6.633 11.621 -7.007 1.00 23.54 C ATOM 307 CD2 LEU A 20 8.851 12.720 -6.650 1.00 3.33 C ATOM 0 H LEU A 20 9.517 11.561 -4.712 1.00 64.34 H new ATOM 0 HA LEU A 20 8.393 14.000 -3.697 1.00 21.24 H new ATOM 0 HB2 LEU A 20 6.511 11.855 -4.282 1.00 21.41 H new ATOM 0 HB3 LEU A 20 6.682 13.428 -5.034 1.00 21.41 H new ATOM 0 HG LEU A 20 8.194 10.902 -5.747 1.00 5.53 H new ATOM 0 HD11 LEU A 20 7.031 11.147 -7.904 1.00 23.54 H new ATOM 0 HD12 LEU A 20 5.886 10.969 -6.553 1.00 23.54 H new ATOM 0 HD13 LEU A 20 6.171 12.572 -7.273 1.00 23.54 H new ATOM 0 HD21 LEU A 20 9.219 12.232 -7.552 1.00 3.33 H new ATOM 0 HD22 LEU A 20 8.443 13.698 -6.907 1.00 3.33 H new ATOM 0 HD23 LEU A 20 9.672 12.844 -5.944 1.00 3.33 H new ATOM 319 N HIS A 21 7.941 11.178 -2.042 1.00 42.45 N ATOM 320 CA HIS A 21 7.540 10.628 -0.753 1.00 20.51 C ATOM 321 C HIS A 21 8.417 11.176 0.369 1.00 63.44 C ATOM 322 O HIS A 21 8.107 11.014 1.548 1.00 23.21 O ATOM 323 CB HIS A 21 7.620 9.101 -0.779 1.00 65.14 C ATOM 324 CG HIS A 21 6.298 8.435 -1.009 1.00 5.43 C ATOM 325 ND1 HIS A 21 5.515 8.380 -2.111 1.00 10.44 N flip ATOM 326 CD2 HIS A 21 5.636 7.721 -0.033 1.00 33.32 C flip ATOM 327 CE1 HIS A 21 4.405 7.640 -1.784 1.00 33.11 C flip ATOM 328 NE2 HIS A 21 4.503 7.254 -0.525 1.00 71.23 N flip ATOM 0 H HIS A 21 8.318 10.491 -2.695 1.00 42.45 H new ATOM 0 HA HIS A 21 6.509 10.927 -0.563 1.00 20.51 H new ATOM 0 HB2 HIS A 21 8.313 8.795 -1.563 1.00 65.14 H new ATOM 0 HB3 HIS A 21 8.034 8.751 0.167 1.00 65.14 H new ATOM 0 HD1 HIS A 21 5.712 8.808 -3.016 1.00 10.44 H new ATOM 0 HD2 HIS A 21 5.989 7.568 0.976 1.00 33.32 H new ATOM 0 HE1 HIS A 21 3.585 7.411 -2.449 1.00 33.11 H new ATOM 336 N GLY A 22 9.515 11.824 -0.008 1.00 41.43 N ATOM 337 CA GLY A 22 10.420 12.385 0.977 1.00 5.44 C ATOM 338 C GLY A 22 10.312 13.894 1.072 1.00 11.31 C ATOM 339 O GLY A 22 10.477 14.469 2.148 1.00 62.13 O ATOM 0 H GLY A 22 9.794 11.970 -0.978 1.00 41.43 H new ATOM 0 HA2 GLY A 22 10.207 11.947 1.952 1.00 5.44 H new ATOM 0 HA3 GLY A 22 11.444 12.113 0.721 1.00 5.44 H new ATOM 343 N ALA A 23 10.035 14.538 -0.057 1.00 52.11 N ATOM 344 CA ALA A 23 9.904 15.989 -0.097 1.00 2.32 C ATOM 345 C ALA A 23 8.454 16.416 0.102 1.00 33.43 C ATOM 346 O ALA A 23 8.135 17.603 0.065 1.00 53.14 O ATOM 347 CB ALA A 23 10.440 16.532 -1.414 1.00 33.53 C ATOM 0 H ALA A 23 9.897 14.077 -0.956 1.00 52.11 H new ATOM 0 HA ALA A 23 10.493 16.404 0.721 1.00 2.32 H new ATOM 0 HB1 ALA A 23 10.336 17.617 -1.430 1.00 33.53 H new ATOM 0 HB2 ALA A 23 11.492 16.267 -1.515 1.00 33.53 H new ATOM 0 HB3 ALA A 23 9.876 16.101 -2.242 1.00 33.53 H new ATOM 353 N GLY A 24 7.578 15.438 0.314 1.00 73.33 N ATOM 354 CA GLY A 24 6.171 15.733 0.515 1.00 60.54 C ATOM 355 C GLY A 24 5.265 14.736 -0.180 1.00 72.32 C ATOM 356 O GLY A 24 4.831 14.963 -1.309 1.00 23.32 O ATOM 0 H GLY A 24 7.818 14.447 0.350 1.00 73.33 H new ATOM 0 HA2 GLY A 24 5.952 15.735 1.583 1.00 60.54 H new ATOM 0 HA3 GLY A 24 5.956 16.735 0.144 1.00 60.54 H new ATOM 360 N ASN A 25 4.979 13.627 0.495 1.00 1.22 N ATOM 361 CA ASN A 25 4.120 12.590 -0.066 1.00 2.55 C ATOM 362 C ASN A 25 2.725 13.136 -0.352 1.00 14.32 C ATOM 363 O ASN A 25 2.049 12.689 -1.279 1.00 62.32 O ATOM 364 CB ASN A 25 4.028 11.401 0.893 1.00 3.50 C ATOM 365 CG ASN A 25 2.872 10.478 0.560 1.00 2.30 C ATOM 366 OD1 ASN A 25 3.039 9.489 -0.154 1.00 12.23 O ATOM 367 ND2 ASN A 25 1.692 10.799 1.077 1.00 74.22 N ATOM 0 H ASN A 25 5.329 13.423 1.431 1.00 1.22 H new ATOM 0 HA ASN A 25 4.560 12.257 -1.006 1.00 2.55 H new ATOM 0 HB2 ASN A 25 4.961 10.838 0.859 1.00 3.50 H new ATOM 0 HB3 ASN A 25 3.914 11.768 1.913 1.00 3.50 H new ATOM 0 HD21 ASN A 25 0.877 10.216 0.888 1.00 74.22 H new ATOM 0 HD22 ASN A 25 1.601 11.629 1.664 1.00 74.22 H new ATOM 374 N HIS A 26 2.298 14.107 0.451 1.00 65.43 N ATOM 375 CA HIS A 26 0.983 14.715 0.283 1.00 5.02 C ATOM 376 C HIS A 26 0.879 15.420 -1.066 1.00 72.31 C ATOM 377 O HIS A 26 -0.206 15.529 -1.638 1.00 25.53 O ATOM 378 CB HIS A 26 0.710 15.708 1.413 1.00 41.31 C ATOM 379 CG HIS A 26 1.021 15.167 2.774 1.00 0.35 C ATOM 380 ND1 HIS A 26 1.563 15.935 3.784 1.00 63.25 N ATOM 381 CD2 HIS A 26 0.861 13.927 3.292 1.00 61.21 C ATOM 382 CE1 HIS A 26 1.725 15.189 4.862 1.00 1.51 C ATOM 383 NE2 HIS A 26 1.306 13.967 4.590 1.00 22.33 N ATOM 0 H HIS A 26 2.844 14.489 1.224 1.00 65.43 H new ATOM 0 HA HIS A 26 0.236 13.922 0.317 1.00 5.02 H new ATOM 0 HB2 HIS A 26 1.301 16.608 1.245 1.00 41.31 H new ATOM 0 HB3 HIS A 26 -0.338 16.004 1.380 1.00 41.31 H new ATOM 0 HD2 HIS A 26 0.458 13.066 2.779 1.00 61.21 H new ATOM 0 HE1 HIS A 26 2.131 15.522 5.806 1.00 1.51 H new ATOM 0 HE2 HIS A 26 1.312 13.180 5.239 1.00 22.33 H new ATOM 391 N ALA A 27 2.013 15.897 -1.569 1.00 32.15 N ATOM 392 CA ALA A 27 2.048 16.590 -2.850 1.00 65.35 C ATOM 393 C ALA A 27 1.487 15.713 -3.964 1.00 72.43 C ATOM 394 O ALA A 27 0.830 16.203 -4.882 1.00 43.32 O ATOM 395 CB ALA A 27 3.471 17.018 -3.180 1.00 30.34 C ATOM 0 H ALA A 27 2.919 15.816 -1.108 1.00 32.15 H new ATOM 0 HA ALA A 27 1.421 17.478 -2.771 1.00 65.35 H new ATOM 0 HB1 ALA A 27 3.482 17.535 -4.140 1.00 30.34 H new ATOM 0 HB2 ALA A 27 3.839 17.688 -2.403 1.00 30.34 H new ATOM 0 HB3 ALA A 27 4.112 16.138 -3.234 1.00 30.34 H new ATOM 401 N ALA A 28 1.750 14.413 -3.877 1.00 71.22 N ATOM 402 CA ALA A 28 1.269 13.468 -4.877 1.00 64.53 C ATOM 403 C ALA A 28 -0.142 12.992 -4.549 1.00 62.35 C ATOM 404 O ALA A 28 -0.931 12.696 -5.445 1.00 74.23 O ATOM 405 CB ALA A 28 2.217 12.282 -4.981 1.00 63.13 C ATOM 0 H ALA A 28 2.293 13.991 -3.124 1.00 71.22 H new ATOM 0 HA ALA A 28 1.237 13.980 -5.839 1.00 64.53 H new ATOM 0 HB1 ALA A 28 1.846 11.584 -5.731 1.00 63.13 H new ATOM 0 HB2 ALA A 28 3.208 12.632 -5.270 1.00 63.13 H new ATOM 0 HB3 ALA A 28 2.277 11.779 -4.016 1.00 63.13 H new ATOM 411 N GLY A 29 -0.453 12.920 -3.259 1.00 25.24 N ATOM 412 CA GLY A 29 -1.769 12.478 -2.836 1.00 3.22 C ATOM 413 C GLY A 29 -2.865 13.437 -3.257 1.00 2.05 C ATOM 414 O GLY A 29 -3.962 13.014 -3.620 1.00 55.04 O ATOM 0 H GLY A 29 0.183 13.160 -2.499 1.00 25.24 H new ATOM 0 HA2 GLY A 29 -1.971 11.493 -3.257 1.00 3.22 H new ATOM 0 HA3 GLY A 29 -1.782 12.370 -1.751 1.00 3.22 H new ATOM 418 N ILE A 30 -2.568 14.731 -3.205 1.00 52.25 N ATOM 419 CA ILE A 30 -3.537 15.752 -3.584 1.00 15.02 C ATOM 420 C ILE A 30 -3.444 16.075 -5.071 1.00 64.22 C ATOM 421 O ILE A 30 -4.458 16.292 -5.736 1.00 4.11 O ATOM 422 CB ILE A 30 -3.336 17.047 -2.775 1.00 42.12 C ATOM 423 CG1 ILE A 30 -3.757 16.836 -1.319 1.00 44.04 C ATOM 424 CG2 ILE A 30 -4.123 18.189 -3.400 1.00 11.44 C ATOM 425 CD1 ILE A 30 -3.367 15.482 -0.768 1.00 52.31 C ATOM 0 H ILE A 30 -1.665 15.097 -2.904 1.00 52.25 H new ATOM 0 HA ILE A 30 -4.524 15.346 -3.365 1.00 15.02 H new ATOM 0 HB ILE A 30 -2.278 17.308 -2.793 1.00 42.12 H new ATOM 0 HG12 ILE A 30 -3.306 17.614 -0.702 1.00 44.04 H new ATOM 0 HG13 ILE A 30 -4.838 16.954 -1.241 1.00 44.04 H new ATOM 0 HG21 ILE A 30 -3.971 19.097 -2.817 1.00 11.44 H new ATOM 0 HG22 ILE A 30 -3.779 18.351 -4.422 1.00 11.44 H new ATOM 0 HG23 ILE A 30 -5.184 17.937 -3.410 1.00 11.44 H new ATOM 0 HD11 ILE A 30 -3.697 15.402 0.268 1.00 52.31 H new ATOM 0 HD12 ILE A 30 -3.839 14.698 -1.361 1.00 52.31 H new ATOM 0 HD13 ILE A 30 -2.284 15.369 -0.814 1.00 52.31 H new ATOM 437 N LEU A 31 -2.220 16.103 -5.589 1.00 34.03 N ATOM 438 CA LEU A 31 -1.993 16.397 -6.999 1.00 50.33 C ATOM 439 C LEU A 31 -2.793 15.451 -7.889 1.00 11.12 C ATOM 440 O LEU A 31 -3.305 15.849 -8.936 1.00 12.13 O ATOM 441 CB LEU A 31 -0.503 16.289 -7.330 1.00 34.45 C ATOM 442 CG LEU A 31 0.337 17.537 -7.059 1.00 10.02 C ATOM 443 CD1 LEU A 31 1.820 17.200 -7.091 1.00 74.13 C ATOM 444 CD2 LEU A 31 0.014 18.627 -8.070 1.00 53.21 C ATOM 0 H LEU A 31 -1.370 15.926 -5.053 1.00 34.03 H new ATOM 0 HA LEU A 31 -2.328 17.416 -7.190 1.00 50.33 H new ATOM 0 HB2 LEU A 31 -0.083 15.462 -6.758 1.00 34.45 H new ATOM 0 HB3 LEU A 31 -0.403 16.030 -8.384 1.00 34.45 H new ATOM 0 HG LEU A 31 0.091 17.908 -6.064 1.00 10.02 H new ATOM 0 HD11 LEU A 31 2.402 18.101 -6.896 1.00 74.13 H new ATOM 0 HD12 LEU A 31 2.040 16.453 -6.328 1.00 74.13 H new ATOM 0 HD13 LEU A 31 2.082 16.804 -8.072 1.00 74.13 H new ATOM 0 HD21 LEU A 31 0.621 19.508 -7.862 1.00 53.21 H new ATOM 0 HD22 LEU A 31 0.231 18.266 -9.076 1.00 53.21 H new ATOM 0 HD23 LEU A 31 -1.042 18.889 -7.998 1.00 53.21 H new ATOM 456 N THR A 32 -2.899 14.196 -7.464 1.00 61.44 N ATOM 457 CA THR A 32 -3.637 13.193 -8.221 1.00 73.42 C ATOM 458 C THR A 32 -5.070 13.066 -7.715 1.00 43.40 C ATOM 459 O THR A 32 -5.998 12.847 -8.495 1.00 4.31 O ATOM 460 CB THR A 32 -2.954 11.814 -8.143 1.00 51.32 C ATOM 461 OG1 THR A 32 -3.717 10.847 -8.873 1.00 15.13 O ATOM 462 CG2 THR A 32 -2.806 11.365 -6.697 1.00 45.04 C ATOM 0 H THR A 32 -2.483 13.850 -6.599 1.00 61.44 H new ATOM 0 HA THR A 32 -3.649 13.527 -9.259 1.00 73.42 H new ATOM 0 HB THR A 32 -1.961 11.899 -8.584 1.00 51.32 H new ATOM 0 HG1 THR A 32 -3.275 9.974 -8.820 1.00 15.13 H new ATOM 0 HG21 THR A 32 -2.321 10.389 -6.667 1.00 45.04 H new ATOM 0 HG22 THR A 32 -2.200 12.088 -6.152 1.00 45.04 H new ATOM 0 HG23 THR A 32 -3.791 11.295 -6.235 1.00 45.04 H new ATOM 470 N LEU A 33 -5.244 13.207 -6.406 1.00 21.44 N ATOM 471 CA LEU A 33 -6.565 13.109 -5.795 1.00 10.03 C ATOM 472 C LEU A 33 -6.707 14.100 -4.644 1.00 14.01 C ATOM 473 O LEU A 33 -6.341 13.808 -3.507 1.00 2.33 O ATOM 474 CB LEU A 33 -6.812 11.686 -5.291 1.00 22.02 C ATOM 475 CG LEU A 33 -8.276 11.278 -5.123 1.00 62.43 C ATOM 476 CD1 LEU A 33 -8.418 9.765 -5.181 1.00 21.40 C ATOM 477 CD2 LEU A 33 -8.834 11.818 -3.815 1.00 2.13 C ATOM 0 H LEU A 33 -4.487 13.390 -5.747 1.00 21.44 H new ATOM 0 HA LEU A 33 -7.308 13.353 -6.554 1.00 10.03 H new ATOM 0 HB2 LEU A 33 -6.339 10.990 -5.983 1.00 22.02 H new ATOM 0 HB3 LEU A 33 -6.311 11.570 -4.330 1.00 22.02 H new ATOM 0 HG LEU A 33 -8.849 11.708 -5.944 1.00 62.43 H new ATOM 0 HD11 LEU A 33 -9.467 9.493 -5.060 1.00 21.40 H new ATOM 0 HD12 LEU A 33 -8.058 9.402 -6.144 1.00 21.40 H new ATOM 0 HD13 LEU A 33 -7.831 9.314 -4.381 1.00 21.40 H new ATOM 0 HD21 LEU A 33 -9.877 11.518 -3.713 1.00 2.13 H new ATOM 0 HD22 LEU A 33 -8.258 11.418 -2.981 1.00 2.13 H new ATOM 0 HD23 LEU A 33 -8.768 12.906 -3.813 1.00 2.13 H new HETATM 489 N NH2 A 34 -7.245 15.276 -4.946 1.00 74.11 N TER 492 NH2 A 34