USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 192 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 1 LYS N :NH3+ -172:sc= -5.44! (180deg=-5.86!) USER MOD Single : A 1 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.028) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 GLN :FLIP amide:sc= -1.05 F(o=-1.8,f=-1.1) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 MET CE :methyl -154:sc= -0.101 (180deg=-0.556) USER MOD Single : A 13 MET CE :methyl -117:sc= -0.358 (180deg=-1.51!) USER MOD Single : A 17 ASN :FLIP amide:sc= -0.557 F(o=-1.3,f=-0.56) USER MOD Single : A 19 GLN : amide:sc= -1.63 K(o=-1.6,f=-2.3) USER MOD Single : A 24 ASN :FLIP amide:sc= -1.19 F(o=-2.4,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 1.506 -1.301 -0.659 1.00 70.15 N ATOM 2 CA LYS A 1 1.795 -0.813 -2.003 1.00 11.55 C ATOM 3 C LYS A 1 2.864 0.275 -1.968 1.00 13.13 C ATOM 4 O LYS A 1 2.769 1.275 -2.679 1.00 43.42 O ATOM 5 CB LYS A 1 0.521 -0.270 -2.655 1.00 63.22 C ATOM 6 CG LYS A 1 -0.682 -0.266 -1.729 1.00 14.01 C ATOM 7 CD LYS A 1 -1.298 -1.650 -1.609 1.00 13.23 C ATOM 8 CE LYS A 1 -2.148 -1.774 -0.353 1.00 73.55 C ATOM 9 NZ LYS A 1 -1.312 -1.931 0.869 1.00 34.10 N ATOM 0 H1 LYS A 1 0.880 -2.129 -0.718 1.00 70.15 H new ATOM 0 H2 LYS A 1 2.394 -1.571 -0.189 1.00 70.15 H new ATOM 0 H3 LYS A 1 1.038 -0.551 -0.111 1.00 70.15 H new ATOM 0 HA LYS A 1 2.171 -1.649 -2.594 1.00 11.55 H new ATOM 0 HB2 LYS A 1 0.705 0.747 -3.002 1.00 63.22 H new ATOM 0 HB3 LYS A 1 0.289 -0.870 -3.535 1.00 63.22 H new ATOM 0 HG2 LYS A 1 -0.382 0.086 -0.742 1.00 14.01 H new ATOM 0 HG3 LYS A 1 -1.428 0.434 -2.104 1.00 14.01 H new ATOM 0 HD2 LYS A 1 -1.911 -1.854 -2.487 1.00 13.23 H new ATOM 0 HD3 LYS A 1 -0.508 -2.401 -1.591 1.00 13.23 H new ATOM 0 HE2 LYS A 1 -2.777 -0.890 -0.251 1.00 73.55 H new ATOM 0 HE3 LYS A 1 -2.815 -2.631 -0.449 1.00 73.55 H new ATOM 0 HZ1 LYS A 1 -1.921 -2.164 1.679 1.00 34.10 H new ATOM 0 HZ2 LYS A 1 -0.623 -2.696 0.722 1.00 34.10 H new ATOM 0 HZ3 LYS A 1 -0.807 -1.042 1.060 1.00 34.10 H new ATOM 23 N VAL A 2 3.881 0.072 -1.136 1.00 41.44 N ATOM 24 CA VAL A 2 4.969 1.035 -1.011 1.00 63.30 C ATOM 25 C VAL A 2 6.305 0.330 -0.804 1.00 20.32 C ATOM 26 O VAL A 2 7.337 0.772 -1.307 1.00 71.10 O ATOM 27 CB VAL A 2 4.727 2.006 0.159 1.00 1.52 C ATOM 28 CG1 VAL A 2 6.000 2.771 0.491 1.00 54.04 C ATOM 29 CG2 VAL A 2 3.591 2.963 -0.170 1.00 11.14 C ATOM 0 H VAL A 2 3.974 -0.750 -0.539 1.00 41.44 H new ATOM 0 HA VAL A 2 5.000 1.601 -1.942 1.00 63.30 H new ATOM 0 HB VAL A 2 4.441 1.426 1.036 1.00 1.52 H new ATOM 0 HG11 VAL A 2 5.809 3.452 1.320 1.00 54.04 H new ATOM 0 HG12 VAL A 2 6.784 2.068 0.772 1.00 54.04 H new ATOM 0 HG13 VAL A 2 6.320 3.342 -0.381 1.00 54.04 H new ATOM 0 HG21 VAL A 2 3.433 3.642 0.668 1.00 11.14 H new ATOM 0 HG22 VAL A 2 3.846 3.538 -1.060 1.00 11.14 H new ATOM 0 HG23 VAL A 2 2.679 2.395 -0.354 1.00 11.14 H new ATOM 39 N GLY A 3 6.278 -0.771 -0.059 1.00 32.33 N ATOM 40 CA GLY A 3 7.493 -1.521 0.202 1.00 12.31 C ATOM 41 C GLY A 3 7.946 -2.327 -0.999 1.00 13.00 C ATOM 42 O GLY A 3 9.064 -2.842 -1.024 1.00 52.14 O ATOM 0 H GLY A 3 5.436 -1.157 0.369 1.00 32.33 H new ATOM 0 HA2 GLY A 3 8.286 -0.832 0.493 1.00 12.31 H new ATOM 0 HA3 GLY A 3 7.328 -2.192 1.045 1.00 12.31 H new ATOM 46 N PHE A 4 7.075 -2.439 -1.997 1.00 3.11 N ATOM 47 CA PHE A 4 7.391 -3.191 -3.206 1.00 12.12 C ATOM 48 C PHE A 4 8.133 -2.316 -4.212 1.00 24.50 C ATOM 49 O PHE A 4 9.114 -2.746 -4.820 1.00 4.24 O ATOM 50 CB PHE A 4 6.111 -3.741 -3.838 1.00 72.22 C ATOM 51 CG PHE A 4 5.100 -4.213 -2.832 1.00 41.13 C ATOM 52 CD1 PHE A 4 4.261 -3.311 -2.198 1.00 3.12 C ATOM 53 CD2 PHE A 4 4.989 -5.559 -2.521 1.00 1.52 C ATOM 54 CE1 PHE A 4 3.330 -3.742 -1.272 1.00 11.31 C ATOM 55 CE2 PHE A 4 4.059 -5.995 -1.596 1.00 64.22 C ATOM 56 CZ PHE A 4 3.230 -5.086 -0.970 1.00 54.30 C ATOM 0 H PHE A 4 6.146 -2.019 -1.992 1.00 3.11 H new ATOM 0 HA PHE A 4 8.038 -4.023 -2.928 1.00 12.12 H new ATOM 0 HB2 PHE A 4 5.660 -2.967 -4.458 1.00 72.22 H new ATOM 0 HB3 PHE A 4 6.368 -4.569 -4.499 1.00 72.22 H new ATOM 0 HD1 PHE A 4 4.335 -2.259 -2.430 1.00 3.12 H new ATOM 0 HD2 PHE A 4 5.636 -6.275 -3.006 1.00 1.52 H new ATOM 0 HE1 PHE A 4 2.681 -3.029 -0.785 1.00 11.31 H new ATOM 0 HE2 PHE A 4 3.981 -7.047 -1.363 1.00 64.22 H new ATOM 0 HZ PHE A 4 2.505 -5.425 -0.245 1.00 54.30 H new ATOM 66 N PHE A 5 7.658 -1.088 -4.383 1.00 53.52 N ATOM 67 CA PHE A 5 8.275 -0.152 -5.317 1.00 35.14 C ATOM 68 C PHE A 5 9.655 0.275 -4.826 1.00 13.32 C ATOM 69 O PHE A 5 10.552 0.551 -5.622 1.00 40.05 O ATOM 70 CB PHE A 5 7.384 1.078 -5.503 1.00 35.33 C ATOM 71 CG PHE A 5 5.950 0.740 -5.799 1.00 1.34 C ATOM 72 CD1 PHE A 5 5.078 0.406 -4.775 1.00 52.31 C ATOM 73 CD2 PHE A 5 5.475 0.758 -7.100 1.00 31.41 C ATOM 74 CE1 PHE A 5 3.759 0.095 -5.045 1.00 33.31 C ATOM 75 CE2 PHE A 5 4.157 0.447 -7.376 1.00 15.33 C ATOM 76 CZ PHE A 5 3.297 0.116 -6.347 1.00 1.44 C ATOM 0 H PHE A 5 6.848 -0.717 -3.887 1.00 53.52 H new ATOM 0 HA PHE A 5 8.390 -0.657 -6.276 1.00 35.14 H new ATOM 0 HB2 PHE A 5 7.426 1.687 -4.600 1.00 35.33 H new ATOM 0 HB3 PHE A 5 7.781 1.685 -6.316 1.00 35.33 H new ATOM 0 HD1 PHE A 5 5.433 0.389 -3.755 1.00 52.31 H new ATOM 0 HD2 PHE A 5 6.142 1.018 -7.908 1.00 31.41 H new ATOM 0 HE1 PHE A 5 3.089 -0.164 -4.238 1.00 33.31 H new ATOM 0 HE2 PHE A 5 3.800 0.463 -8.395 1.00 15.33 H new ATOM 0 HZ PHE A 5 2.266 -0.126 -6.560 1.00 1.44 H new ATOM 86 N LYS A 6 9.817 0.329 -3.508 1.00 60.32 N ATOM 87 CA LYS A 6 11.087 0.722 -2.909 1.00 33.55 C ATOM 88 C LYS A 6 12.222 -0.165 -3.410 1.00 4.14 C ATOM 89 O LYS A 6 13.366 0.278 -3.518 1.00 61.31 O ATOM 90 CB LYS A 6 11.000 0.643 -1.383 1.00 15.23 C ATOM 91 CG LYS A 6 10.768 1.988 -0.717 1.00 11.52 C ATOM 92 CD LYS A 6 9.636 2.753 -1.383 1.00 22.10 C ATOM 93 CE LYS A 6 10.164 3.886 -2.250 1.00 74.44 C ATOM 94 NZ LYS A 6 9.428 3.984 -3.541 1.00 52.43 N ATOM 0 H LYS A 6 9.084 0.105 -2.834 1.00 60.32 H new ATOM 0 HA LYS A 6 11.296 1.751 -3.203 1.00 33.55 H new ATOM 0 HB2 LYS A 6 10.191 -0.034 -1.108 1.00 15.23 H new ATOM 0 HB3 LYS A 6 11.923 0.210 -0.997 1.00 15.23 H new ATOM 0 HG2 LYS A 6 10.536 1.838 0.337 1.00 11.52 H new ATOM 0 HG3 LYS A 6 11.683 2.579 -0.761 1.00 11.52 H new ATOM 0 HD2 LYS A 6 9.045 2.071 -1.994 1.00 22.10 H new ATOM 0 HD3 LYS A 6 8.970 3.157 -0.620 1.00 22.10 H new ATOM 0 HE2 LYS A 6 10.077 4.828 -1.709 1.00 74.44 H new ATOM 0 HE3 LYS A 6 11.224 3.729 -2.447 1.00 74.44 H new ATOM 0 HZ1 LYS A 6 9.817 4.767 -4.104 1.00 52.43 H new ATOM 0 HZ2 LYS A 6 9.532 3.094 -4.069 1.00 52.43 H new ATOM 0 HZ3 LYS A 6 8.420 4.159 -3.354 1.00 52.43 H new ATOM 108 N ARG A 7 11.899 -1.417 -3.715 1.00 20.33 N ATOM 109 CA ARG A 7 12.892 -2.365 -4.205 1.00 25.23 C ATOM 110 C ARG A 7 12.643 -2.705 -5.671 1.00 72.02 C ATOM 111 O ARG A 7 13.533 -3.197 -6.364 1.00 21.13 O ATOM 112 CB ARG A 7 12.869 -3.642 -3.363 1.00 35.31 C ATOM 113 CG ARG A 7 13.872 -3.638 -2.221 1.00 60.23 C ATOM 114 CD ARG A 7 13.195 -3.376 -0.885 1.00 52.43 C ATOM 115 NE ARG A 7 13.929 -3.972 0.227 1.00 30.42 N ATOM 116 CZ ARG A 7 13.510 -3.937 1.487 1.00 4.54 C ATOM 117 NH1 ARG A 7 12.369 -3.336 1.793 1.00 33.03 N ATOM 118 NH2 ARG A 7 14.234 -4.503 2.445 1.00 44.35 N ATOM 0 H ARG A 7 10.957 -1.799 -3.631 1.00 20.33 H new ATOM 0 HA ARG A 7 13.874 -1.900 -4.120 1.00 25.23 H new ATOM 0 HB2 ARG A 7 11.868 -3.780 -2.955 1.00 35.31 H new ATOM 0 HB3 ARG A 7 13.070 -4.496 -4.009 1.00 35.31 H new ATOM 0 HG2 ARG A 7 14.389 -4.597 -2.186 1.00 60.23 H new ATOM 0 HG3 ARG A 7 14.628 -2.875 -2.403 1.00 60.23 H new ATOM 0 HD2 ARG A 7 13.108 -2.301 -0.727 1.00 52.43 H new ATOM 0 HD3 ARG A 7 12.182 -3.778 -0.907 1.00 52.43 H new ATOM 0 HE ARG A 7 14.812 -4.441 0.025 1.00 30.42 H new ATOM 0 HH11 ARG A 7 11.810 -2.899 1.060 1.00 33.03 H new ATOM 0 HH12 ARG A 7 12.050 -3.311 2.761 1.00 33.03 H new ATOM 0 HH21 ARG A 7 15.113 -4.966 2.214 1.00 44.35 H new ATOM 0 HH22 ARG A 7 13.911 -4.475 3.412 1.00 44.35 H new ATOM 132 N GLN A 8 11.426 -2.439 -6.136 1.00 64.21 N ATOM 133 CA GLN A 8 11.060 -2.718 -7.520 1.00 20.35 C ATOM 134 C GLN A 8 11.338 -1.512 -8.410 1.00 43.03 C ATOM 135 O GLN A 8 11.902 -1.647 -9.497 1.00 15.22 O ATOM 136 CB GLN A 8 9.583 -3.104 -7.610 1.00 74.12 C ATOM 137 CG GLN A 8 9.297 -4.529 -7.162 1.00 43.54 C ATOM 138 CD GLN A 8 10.433 -5.125 -6.354 1.00 53.31 C ATOM 139 OE1 GLN A 8 11.280 -5.908 -7.011 1.00 2.52 O flip ATOM 140 NE2 GLN A 8 10.547 -4.885 -5.152 1.00 42.33 N flip ATOM 0 H GLN A 8 10.678 -2.031 -5.575 1.00 64.21 H new ATOM 0 HA GLN A 8 11.668 -3.552 -7.870 1.00 20.35 H new ATOM 0 HB2 GLN A 8 8.999 -2.416 -6.999 1.00 74.12 H new ATOM 0 HB3 GLN A 8 9.246 -2.981 -8.639 1.00 74.12 H new ATOM 0 HG2 GLN A 8 8.385 -4.542 -6.565 1.00 43.54 H new ATOM 0 HG3 GLN A 8 9.113 -5.151 -8.038 1.00 43.54 H new ATOM 0 HE21 GLN A 8 9.873 -4.277 -4.687 1.00 42.33 H new ATOM 0 HE22 GLN A 8 11.316 -5.294 -4.621 1.00 42.33 H new ATOM 149 N TYR A 9 10.940 -0.334 -7.944 1.00 12.15 N ATOM 150 CA TYR A 9 11.144 0.896 -8.699 1.00 52.32 C ATOM 151 C TYR A 9 12.631 1.185 -8.878 1.00 41.35 C ATOM 152 O TYR A 9 13.075 1.570 -9.960 1.00 44.32 O ATOM 153 CB TYR A 9 10.466 2.072 -7.993 1.00 70.30 C ATOM 154 CG TYR A 9 10.598 3.382 -8.736 1.00 5.15 C ATOM 155 CD1 TYR A 9 11.819 4.042 -8.808 1.00 51.01 C ATOM 156 CD2 TYR A 9 9.503 3.960 -9.365 1.00 71.14 C ATOM 157 CE1 TYR A 9 11.944 5.240 -9.485 1.00 22.23 C ATOM 158 CE2 TYR A 9 9.619 5.157 -10.046 1.00 23.34 C ATOM 159 CZ TYR A 9 10.842 5.793 -10.102 1.00 13.01 C ATOM 160 OH TYR A 9 10.963 6.985 -10.778 1.00 53.42 O ATOM 0 H TYR A 9 10.474 -0.205 -7.046 1.00 12.15 H new ATOM 0 HA TYR A 9 10.696 0.765 -9.684 1.00 52.32 H new ATOM 0 HB2 TYR A 9 9.408 1.844 -7.860 1.00 70.30 H new ATOM 0 HB3 TYR A 9 10.895 2.184 -6.997 1.00 70.30 H new ATOM 0 HD1 TYR A 9 12.685 3.611 -8.327 1.00 51.01 H new ATOM 0 HD2 TYR A 9 8.544 3.465 -9.321 1.00 71.14 H new ATOM 0 HE1 TYR A 9 12.900 5.741 -9.531 1.00 22.23 H new ATOM 0 HE2 TYR A 9 8.758 5.592 -10.531 1.00 23.34 H new ATOM 0 HH TYR A 9 10.094 7.236 -11.156 1.00 53.42 H new ATOM 170 N LYS A 10 13.397 0.996 -7.809 1.00 72.02 N ATOM 171 CA LYS A 10 14.835 1.234 -7.846 1.00 31.53 C ATOM 172 C LYS A 10 15.525 0.249 -8.785 1.00 3.34 C ATOM 173 O LYS A 10 16.434 0.620 -9.526 1.00 65.34 O ATOM 174 CB LYS A 10 15.428 1.115 -6.440 1.00 0.31 C ATOM 175 CG LYS A 10 14.672 1.913 -5.392 1.00 35.44 C ATOM 176 CD LYS A 10 14.768 3.407 -5.651 1.00 31.25 C ATOM 177 CE LYS A 10 15.843 4.053 -4.790 1.00 51.34 C ATOM 178 NZ LYS A 10 15.279 4.631 -3.539 1.00 20.21 N ATOM 0 H LYS A 10 13.046 0.678 -6.906 1.00 72.02 H new ATOM 0 HA LYS A 10 15.002 2.244 -8.220 1.00 31.53 H new ATOM 0 HB2 LYS A 10 15.439 0.065 -6.147 1.00 0.31 H new ATOM 0 HB3 LYS A 10 16.465 1.451 -6.462 1.00 0.31 H new ATOM 0 HG2 LYS A 10 13.625 1.610 -5.388 1.00 35.44 H new ATOM 0 HG3 LYS A 10 15.072 1.688 -4.403 1.00 35.44 H new ATOM 0 HD2 LYS A 10 14.990 3.582 -6.704 1.00 31.25 H new ATOM 0 HD3 LYS A 10 13.805 3.876 -5.446 1.00 31.25 H new ATOM 0 HE2 LYS A 10 16.601 3.311 -4.538 1.00 51.34 H new ATOM 0 HE3 LYS A 10 16.342 4.837 -5.360 1.00 51.34 H new ATOM 0 HZ1 LYS A 10 16.043 5.062 -2.980 1.00 20.21 H new ATOM 0 HZ2 LYS A 10 14.574 5.357 -3.779 1.00 20.21 H new ATOM 0 HZ3 LYS A 10 14.825 3.879 -2.983 1.00 20.21 H new ATOM 192 N GLU A 11 15.086 -1.005 -8.747 1.00 50.22 N ATOM 193 CA GLU A 11 15.662 -2.041 -9.596 1.00 24.01 C ATOM 194 C GLU A 11 15.187 -1.890 -11.038 1.00 34.20 C ATOM 195 O GLU A 11 15.866 -2.311 -11.974 1.00 32.22 O ATOM 196 CB GLU A 11 15.292 -3.429 -9.068 1.00 1.53 C ATOM 197 CG GLU A 11 14.100 -4.051 -9.774 1.00 54.45 C ATOM 198 CD GLU A 11 13.438 -5.140 -8.953 1.00 71.12 C ATOM 199 OE1 GLU A 11 13.855 -5.344 -7.794 1.00 31.23 O ATOM 200 OE2 GLU A 11 12.504 -5.789 -9.469 1.00 51.53 O ATOM 0 H GLU A 11 14.334 -1.328 -8.138 1.00 50.22 H new ATOM 0 HA GLU A 11 16.746 -1.930 -9.576 1.00 24.01 H new ATOM 0 HB2 GLU A 11 16.152 -4.090 -9.175 1.00 1.53 H new ATOM 0 HB3 GLU A 11 15.075 -3.357 -8.002 1.00 1.53 H new ATOM 0 HG2 GLU A 11 13.369 -3.274 -9.997 1.00 54.45 H new ATOM 0 HG3 GLU A 11 14.424 -4.467 -10.728 1.00 54.45 H new ATOM 207 N MET A 12 14.015 -1.287 -11.208 1.00 53.01 N ATOM 208 CA MET A 12 13.448 -1.080 -12.536 1.00 11.22 C ATOM 209 C MET A 12 14.032 0.170 -13.187 1.00 71.33 C ATOM 210 O MET A 12 14.010 0.311 -14.410 1.00 1.35 O ATOM 211 CB MET A 12 11.925 -0.961 -12.451 1.00 1.54 C ATOM 212 CG MET A 12 11.217 -2.299 -12.316 1.00 42.02 C ATOM 213 SD MET A 12 10.705 -2.976 -13.907 1.00 34.44 S ATOM 214 CE MET A 12 9.407 -1.828 -14.361 1.00 64.15 C ATOM 0 H MET A 12 13.440 -0.933 -10.444 1.00 53.01 H new ATOM 0 HA MET A 12 13.704 -1.942 -13.152 1.00 11.22 H new ATOM 0 HB2 MET A 12 11.665 -0.334 -11.598 1.00 1.54 H new ATOM 0 HB3 MET A 12 11.558 -0.454 -13.343 1.00 1.54 H new ATOM 0 HG2 MET A 12 11.880 -3.008 -11.820 1.00 42.02 H new ATOM 0 HG3 MET A 12 10.342 -2.180 -11.677 1.00 42.02 H new ATOM 0 HE1 MET A 12 8.702 -2.322 -15.030 1.00 64.15 H new ATOM 0 HE2 MET A 12 8.885 -1.496 -13.464 1.00 64.15 H new ATOM 0 HE3 MET A 12 9.844 -0.966 -14.866 1.00 64.15 H new ATOM 224 N MET A 13 14.553 1.073 -12.363 1.00 72.12 N ATOM 225 CA MET A 13 15.143 2.310 -12.861 1.00 3.13 C ATOM 226 C MET A 13 16.605 2.100 -13.242 1.00 23.14 C ATOM 227 O MET A 13 17.094 2.685 -14.208 1.00 31.43 O ATOM 228 CB MET A 13 15.032 3.413 -11.806 1.00 43.25 C ATOM 229 CG MET A 13 14.045 4.509 -12.175 1.00 63.11 C ATOM 230 SD MET A 13 14.638 5.554 -13.520 1.00 32.31 S ATOM 231 CE MET A 13 13.687 4.909 -14.894 1.00 33.12 C ATOM 0 H MET A 13 14.579 0.972 -11.348 1.00 72.12 H new ATOM 0 HA MET A 13 14.594 2.613 -13.752 1.00 3.13 H new ATOM 0 HB2 MET A 13 14.731 2.968 -10.857 1.00 43.25 H new ATOM 0 HB3 MET A 13 16.015 3.857 -11.652 1.00 43.25 H new ATOM 0 HG2 MET A 13 13.096 4.056 -12.463 1.00 63.11 H new ATOM 0 HG3 MET A 13 13.850 5.127 -11.299 1.00 63.11 H new ATOM 0 HE1 MET A 13 14.362 4.481 -15.635 1.00 33.12 H new ATOM 0 HE2 MET A 13 13.006 4.137 -14.535 1.00 33.12 H new ATOM 0 HE3 MET A 13 13.113 5.716 -15.350 1.00 33.12 H new ATOM 241 N GLU A 14 17.297 1.262 -12.476 1.00 4.23 N ATOM 242 CA GLU A 14 18.704 0.977 -12.734 1.00 10.01 C ATOM 243 C GLU A 14 18.857 0.010 -13.905 1.00 2.53 C ATOM 244 O GLU A 14 19.891 -0.013 -14.572 1.00 11.13 O ATOM 245 CB GLU A 14 19.366 0.391 -11.485 1.00 1.51 C ATOM 246 CG GLU A 14 20.442 1.285 -10.891 1.00 22.20 C ATOM 247 CD GLU A 14 21.036 0.715 -9.617 1.00 61.14 C ATOM 248 OE1 GLU A 14 21.261 -0.512 -9.564 1.00 73.11 O ATOM 249 OE2 GLU A 14 21.276 1.497 -8.674 1.00 4.21 O ATOM 0 H GLU A 14 16.907 0.769 -11.673 1.00 4.23 H new ATOM 0 HA GLU A 14 19.197 1.914 -12.992 1.00 10.01 H new ATOM 0 HB2 GLU A 14 18.601 0.207 -10.731 1.00 1.51 H new ATOM 0 HB3 GLU A 14 19.805 -0.575 -11.736 1.00 1.51 H new ATOM 0 HG2 GLU A 14 21.235 1.429 -11.625 1.00 22.20 H new ATOM 0 HG3 GLU A 14 20.019 2.267 -10.682 1.00 22.20 H new ATOM 256 N GLU A 15 17.820 -0.786 -14.147 1.00 4.40 N ATOM 257 CA GLU A 15 17.841 -1.755 -15.236 1.00 74.00 C ATOM 258 C GLU A 15 17.536 -1.081 -16.571 1.00 12.45 C ATOM 259 O GLU A 15 18.024 -1.504 -17.618 1.00 5.43 O ATOM 260 CB GLU A 15 16.828 -2.872 -14.973 1.00 51.43 C ATOM 261 CG GLU A 15 15.389 -2.463 -15.238 1.00 13.41 C ATOM 262 CD GLU A 15 14.916 -2.856 -16.624 1.00 12.10 C ATOM 263 OE1 GLU A 15 14.533 -4.030 -16.808 1.00 70.35 O ATOM 264 OE2 GLU A 15 14.929 -1.990 -17.524 1.00 32.23 O ATOM 0 H GLU A 15 16.956 -0.779 -13.604 1.00 4.40 H new ATOM 0 HA GLU A 15 18.841 -2.185 -15.286 1.00 74.00 H new ATOM 0 HB2 GLU A 15 17.074 -3.729 -15.599 1.00 51.43 H new ATOM 0 HB3 GLU A 15 16.919 -3.197 -13.937 1.00 51.43 H new ATOM 0 HG2 GLU A 15 14.741 -2.924 -14.493 1.00 13.41 H new ATOM 0 HG3 GLU A 15 15.294 -1.384 -15.118 1.00 13.41 H new ATOM 271 N ALA A 16 16.724 -0.029 -16.524 1.00 20.33 N ATOM 272 CA ALA A 16 16.355 0.705 -17.728 1.00 33.25 C ATOM 273 C ALA A 16 17.259 1.915 -17.932 1.00 3.34 C ATOM 274 O ALA A 16 17.223 2.559 -18.979 1.00 44.12 O ATOM 275 CB ALA A 16 14.898 1.138 -17.655 1.00 40.33 C ATOM 0 H ALA A 16 16.310 0.333 -15.665 1.00 20.33 H new ATOM 0 HA ALA A 16 16.483 0.041 -18.583 1.00 33.25 H new ATOM 0 HB1 ALA A 16 14.635 1.685 -18.560 1.00 40.33 H new ATOM 0 HB2 ALA A 16 14.261 0.258 -17.565 1.00 40.33 H new ATOM 0 HB3 ALA A 16 14.753 1.781 -16.787 1.00 40.33 H new ATOM 281 N ASN A 17 18.069 2.220 -16.923 1.00 23.33 N ATOM 282 CA ASN A 17 18.983 3.354 -16.992 1.00 12.54 C ATOM 283 C ASN A 17 20.288 2.962 -17.678 1.00 34.44 C ATOM 284 O ASN A 17 21.103 3.817 -18.020 1.00 70.24 O ATOM 285 CB ASN A 17 19.273 3.889 -15.587 1.00 75.53 C ATOM 286 CG ASN A 17 18.367 5.046 -15.211 1.00 24.54 C ATOM 287 OD1 ASN A 17 17.155 5.049 -15.753 1.00 14.22 O flip ATOM 288 ND2 ASN A 17 18.754 5.925 -14.441 1.00 43.21 N flip ATOM 0 H ASN A 17 18.111 1.697 -16.048 1.00 23.33 H new ATOM 0 HA ASN A 17 18.505 4.137 -17.581 1.00 12.54 H new ATOM 0 HB2 ASN A 17 19.150 3.084 -14.862 1.00 75.53 H new ATOM 0 HB3 ASN A 17 20.313 4.212 -15.531 1.00 75.53 H new ATOM 0 HD21 ASN A 17 19.694 5.881 -14.048 1.00 43.21 H new ATOM 0 HD22 ASN A 17 18.134 6.697 -14.195 1.00 43.21 H new ATOM 295 N GLY A 18 20.478 1.661 -17.875 1.00 72.53 N ATOM 296 CA GLY A 18 21.685 1.177 -18.520 1.00 34.31 C ATOM 297 C GLY A 18 22.483 0.244 -17.631 1.00 11.13 C ATOM 298 O GLY A 18 23.708 0.339 -17.564 1.00 20.52 O ATOM 0 H GLY A 18 19.818 0.934 -17.600 1.00 72.53 H new ATOM 0 HA2 GLY A 18 21.418 0.657 -19.440 1.00 34.31 H new ATOM 0 HA3 GLY A 18 22.308 2.026 -18.802 1.00 34.31 H new ATOM 302 N GLN A 19 21.787 -0.657 -16.945 1.00 70.33 N ATOM 303 CA GLN A 19 22.440 -1.609 -16.054 1.00 14.12 C ATOM 304 C GLN A 19 23.636 -2.262 -16.737 1.00 25.10 C ATOM 305 O GLN A 19 24.571 -2.714 -16.075 1.00 0.25 O ATOM 306 CB GLN A 19 21.446 -2.681 -15.603 1.00 65.41 C ATOM 307 CG GLN A 19 22.093 -3.828 -14.842 1.00 13.53 C ATOM 308 CD GLN A 19 22.168 -5.102 -15.659 1.00 34.21 C ATOM 309 OE1 GLN A 19 21.228 -5.450 -16.375 1.00 23.52 O ATOM 310 NE2 GLN A 19 23.289 -5.806 -15.556 1.00 73.53 N ATOM 0 H GLN A 19 20.772 -0.748 -16.989 1.00 70.33 H new ATOM 0 HA GLN A 19 22.798 -1.064 -15.180 1.00 14.12 H new ATOM 0 HB2 GLN A 19 20.687 -2.219 -14.971 1.00 65.41 H new ATOM 0 HB3 GLN A 19 20.933 -3.080 -16.478 1.00 65.41 H new ATOM 0 HG2 GLN A 19 23.098 -3.536 -14.538 1.00 13.53 H new ATOM 0 HG3 GLN A 19 21.527 -4.019 -13.930 1.00 13.53 H new ATOM 0 HE21 GLN A 19 24.042 -5.480 -14.951 1.00 73.53 H new ATOM 0 HE22 GLN A 19 23.397 -6.673 -16.082 1.00 73.53 H new ATOM 319 N ILE A 20 23.601 -2.309 -18.064 1.00 52.04 N ATOM 320 CA ILE A 20 24.683 -2.907 -18.837 1.00 1.55 C ATOM 321 C ILE A 20 25.318 -1.885 -19.775 1.00 31.55 C ATOM 322 O ILE A 20 26.378 -2.131 -20.349 1.00 41.52 O ATOM 323 CB ILE A 20 24.188 -4.108 -19.663 1.00 62.11 C ATOM 324 CG1 ILE A 20 22.965 -4.743 -18.998 1.00 62.23 C ATOM 325 CG2 ILE A 20 25.301 -5.133 -19.827 1.00 12.34 C ATOM 326 CD1 ILE A 20 21.656 -4.103 -19.404 1.00 2.21 C ATOM 0 H ILE A 20 22.835 -1.940 -18.627 1.00 52.04 H new ATOM 0 HA ILE A 20 25.429 -3.252 -18.121 1.00 1.55 H new ATOM 0 HB ILE A 20 23.897 -3.755 -20.652 1.00 62.11 H new ATOM 0 HG12 ILE A 20 22.935 -5.803 -19.249 1.00 62.23 H new ATOM 0 HG13 ILE A 20 23.073 -4.674 -17.916 1.00 62.23 H new ATOM 0 HG21 ILE A 20 24.936 -5.976 -20.413 1.00 12.34 H new ATOM 0 HG22 ILE A 20 26.146 -4.674 -20.340 1.00 12.34 H new ATOM 0 HG23 ILE A 20 25.620 -5.484 -18.846 1.00 12.34 H new ATOM 0 HD11 ILE A 20 20.833 -4.604 -18.894 1.00 2.21 H new ATOM 0 HD12 ILE A 20 21.666 -3.048 -19.128 1.00 2.21 H new ATOM 0 HD13 ILE A 20 21.525 -4.195 -20.482 1.00 2.21 H new ATOM 338 N ALA A 21 24.663 -0.739 -19.923 1.00 54.10 N ATOM 339 CA ALA A 21 25.165 0.321 -20.788 1.00 13.50 C ATOM 340 C ALA A 21 25.714 1.484 -19.969 1.00 12.43 C ATOM 341 O ALA A 21 25.468 1.600 -18.768 1.00 21.12 O ATOM 342 CB ALA A 21 24.066 0.805 -21.723 1.00 71.50 C ATOM 0 H ALA A 21 23.783 -0.521 -19.455 1.00 54.10 H new ATOM 0 HA ALA A 21 25.981 -0.087 -21.384 1.00 13.50 H new ATOM 0 HB1 ALA A 21 24.455 1.597 -22.363 1.00 71.50 H new ATOM 0 HB2 ALA A 21 23.722 -0.025 -22.341 1.00 71.50 H new ATOM 0 HB3 ALA A 21 23.232 1.190 -21.136 1.00 71.50 H new ATOM 348 N PRO A 22 26.476 2.368 -20.630 1.00 62.44 N ATOM 349 CA PRO A 22 27.076 3.537 -19.982 1.00 43.52 C ATOM 350 C PRO A 22 26.035 4.581 -19.591 1.00 25.10 C ATOM 351 O PRO A 22 26.361 5.593 -18.972 1.00 2.04 O ATOM 352 CB PRO A 22 28.015 4.095 -21.055 1.00 61.21 C ATOM 353 CG PRO A 22 27.433 3.632 -22.346 1.00 33.33 C ATOM 354 CD PRO A 22 26.811 2.292 -22.062 1.00 53.35 C ATOM 0 HA PRO A 22 27.579 3.274 -19.051 1.00 43.52 H new ATOM 0 HB2 PRO A 22 28.065 5.183 -21.011 1.00 61.21 H new ATOM 0 HB3 PRO A 22 29.031 3.724 -20.923 1.00 61.21 H new ATOM 0 HG2 PRO A 22 26.688 4.338 -22.714 1.00 33.33 H new ATOM 0 HG3 PRO A 22 28.202 3.551 -23.114 1.00 33.33 H new ATOM 0 HD2 PRO A 22 25.925 2.123 -22.674 1.00 53.35 H new ATOM 0 HD3 PRO A 22 27.503 1.476 -22.270 1.00 53.35 H new ATOM 362 N GLU A 23 24.783 4.327 -19.956 1.00 72.33 N ATOM 363 CA GLU A 23 23.695 5.246 -19.643 1.00 31.31 C ATOM 364 C GLU A 23 23.457 5.314 -18.137 1.00 62.10 C ATOM 365 O GLU A 23 23.049 6.347 -17.609 1.00 2.23 O ATOM 366 CB GLU A 23 22.411 4.813 -20.354 1.00 21.32 C ATOM 367 CG GLU A 23 22.304 5.324 -21.781 1.00 35.33 C ATOM 368 CD GLU A 23 22.181 4.202 -22.794 1.00 54.52 C ATOM 369 OE1 GLU A 23 21.110 3.562 -22.842 1.00 33.40 O ATOM 370 OE2 GLU A 23 23.154 3.966 -23.539 1.00 25.31 O ATOM 0 H GLU A 23 24.497 3.493 -20.469 1.00 72.33 H new ATOM 0 HA GLU A 23 23.979 6.238 -19.994 1.00 31.31 H new ATOM 0 HB2 GLU A 23 22.359 3.724 -20.362 1.00 21.32 H new ATOM 0 HB3 GLU A 23 21.552 5.169 -19.784 1.00 21.32 H new ATOM 0 HG2 GLU A 23 21.438 5.980 -21.864 1.00 35.33 H new ATOM 0 HG3 GLU A 23 23.183 5.925 -22.015 1.00 35.33 H new ATOM 377 N ASN A 24 23.715 4.204 -17.452 1.00 42.33 N ATOM 378 CA ASN A 24 23.528 4.137 -16.007 1.00 64.05 C ATOM 379 C ASN A 24 24.245 5.290 -15.312 1.00 3.30 C ATOM 380 O ASN A 24 25.468 5.282 -15.173 1.00 35.54 O ATOM 381 CB ASN A 24 24.044 2.801 -15.467 1.00 51.54 C ATOM 382 CG ASN A 24 23.033 2.111 -14.572 1.00 61.13 C ATOM 383 OD1 ASN A 24 21.879 1.772 -15.135 1.00 64.53 O flip ATOM 384 ND2 ASN A 24 23.287 1.885 -13.389 1.00 12.41 N flip ATOM 0 H ASN A 24 24.054 3.339 -17.874 1.00 42.33 H new ATOM 0 HA ASN A 24 22.461 4.218 -15.799 1.00 64.05 H new ATOM 0 HB2 ASN A 24 24.293 2.146 -16.302 1.00 51.54 H new ATOM 0 HB3 ASN A 24 24.965 2.969 -14.909 1.00 51.54 H new ATOM 0 HD21 ASN A 24 24.187 2.163 -12.998 1.00 12.41 H new ATOM 0 HD22 ASN A 24 22.597 1.419 -12.799 1.00 12.41 H new