USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 237 hydrogens (3 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 120 THR OG1 : rot 180:sc= -0.0114 USER MOD Single : A 122 GLN : amide:sc= 0 K(o=0,f=-0.74) USER MOD Single : A 142 GLN : amide:sc= -0.195 X(o=-0.19,f=-0.23) USER MOD Single : A 143 GLN :FLIP amide:sc= -0.833 F(o=-1.8,f=-0.83) USER MOD Single : A 145 GLN : amide:sc= -1.58! C(o=-1.6!,f=-6.6!) USER MOD Single : A 147 LYS NZ :NH3+ -169:sc= -0.0367 (180deg=-0.19) USER MOD Single : A 148 HIS : no HD1:sc= -0.437 X(o=-0.44,f=-0.13) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 119 22.937 0.453 -0.205 1.00 1.13 C HETATM 2 O ACE A 119 23.891 1.201 -0.432 1.00 1.62 O HETATM 3 CH3 ACE A 119 22.926 -0.964 -0.714 1.00 1.14 C HETATM 0 H1 ACE A 119 22.855 -1.653 0.128 1.00 1.14 H new HETATM 0 H2 ACE A 119 22.070 -1.107 -1.373 1.00 1.14 H new HETATM 0 H3 ACE A 119 23.845 -1.160 -1.266 1.00 1.14 H new ATOM 7 N THR A 120 21.871 0.820 0.491 1.00 0.85 N ATOM 8 CA THR A 120 21.698 2.144 1.071 1.00 0.78 C ATOM 9 C THR A 120 20.288 2.245 1.644 1.00 0.62 C ATOM 10 O THR A 120 19.428 1.445 1.290 1.00 0.55 O ATOM 11 CB THR A 120 21.938 3.278 0.036 1.00 0.85 C ATOM 12 OG1 THR A 120 21.832 4.560 0.663 1.00 0.83 O ATOM 13 CG2 THR A 120 20.952 3.200 -1.121 1.00 0.83 C ATOM 0 H THR A 120 21.087 0.194 0.672 1.00 0.85 H new ATOM 0 HA THR A 120 22.441 2.274 1.857 1.00 0.78 H new ATOM 0 HB THR A 120 22.945 3.146 -0.359 1.00 0.85 H new ATOM 0 HG1 THR A 120 21.987 5.263 -0.002 1.00 0.83 H new ATOM 0 HG21 THR A 120 21.151 4.009 -1.824 1.00 0.83 H new ATOM 0 HG22 THR A 120 21.063 2.242 -1.629 1.00 0.83 H new ATOM 0 HG23 THR A 120 19.935 3.293 -0.739 1.00 0.83 H new ATOM 21 N ALA A 121 20.047 3.198 2.526 1.00 0.60 N ATOM 22 CA ALA A 121 18.752 3.310 3.190 1.00 0.51 C ATOM 23 C ALA A 121 17.606 3.366 2.184 1.00 0.42 C ATOM 24 O ALA A 121 16.626 2.627 2.294 1.00 0.37 O ATOM 25 CB ALA A 121 18.722 4.535 4.087 1.00 0.56 C ATOM 0 H ALA A 121 20.727 3.907 2.802 1.00 0.60 H new ATOM 0 HA ALA A 121 18.616 2.417 3.800 1.00 0.51 H new ATOM 0 HB1 ALA A 121 17.750 4.605 4.575 1.00 0.56 H new ATOM 0 HB2 ALA A 121 19.503 4.451 4.843 1.00 0.56 H new ATOM 0 HB3 ALA A 121 18.892 5.429 3.487 1.00 0.56 H new ATOM 31 N GLN A 122 17.749 4.214 1.179 1.00 0.43 N ATOM 32 CA GLN A 122 16.681 4.426 0.219 1.00 0.39 C ATOM 33 C GLN A 122 16.721 3.427 -0.933 1.00 0.41 C ATOM 34 O GLN A 122 16.156 3.683 -1.991 1.00 0.52 O ATOM 35 CB GLN A 122 16.719 5.853 -0.322 1.00 0.43 C ATOM 36 CG GLN A 122 16.387 6.899 0.725 1.00 0.48 C ATOM 37 CD GLN A 122 16.349 8.303 0.155 1.00 0.90 C ATOM 38 OE1 GLN A 122 16.016 8.502 -1.012 1.00 1.45 O ATOM 39 NE2 GLN A 122 16.693 9.284 0.972 1.00 1.49 N ATOM 0 H GLN A 122 18.591 4.764 1.008 1.00 0.43 H new ATOM 0 HA GLN A 122 15.744 4.267 0.753 1.00 0.39 H new ATOM 0 HB2 GLN A 122 17.711 6.055 -0.726 1.00 0.43 H new ATOM 0 HB3 GLN A 122 16.014 5.940 -1.149 1.00 0.43 H new ATOM 0 HG2 GLN A 122 15.421 6.666 1.172 1.00 0.48 H new ATOM 0 HG3 GLN A 122 17.127 6.855 1.524 1.00 0.48 H new ATOM 0 HE21 GLN A 122 16.963 9.076 1.933 1.00 1.49 H new ATOM 0 HE22 GLN A 122 16.688 10.249 0.641 1.00 1.49 H new ATOM 48 N VAL A 123 17.393 2.299 -0.748 1.00 0.41 N ATOM 49 CA VAL A 123 17.339 1.246 -1.750 1.00 0.46 C ATOM 50 C VAL A 123 16.203 0.282 -1.436 1.00 0.37 C ATOM 51 O VAL A 123 15.461 -0.129 -2.324 1.00 0.40 O ATOM 52 CB VAL A 123 18.667 0.458 -1.890 1.00 0.60 C ATOM 53 CG1 VAL A 123 18.883 -0.521 -0.750 1.00 0.59 C ATOM 54 CG2 VAL A 123 18.699 -0.283 -3.207 1.00 0.71 C ATOM 0 H VAL A 123 17.970 2.092 0.068 1.00 0.41 H new ATOM 0 HA VAL A 123 17.164 1.741 -2.705 1.00 0.46 H new ATOM 0 HB VAL A 123 19.475 1.189 -1.855 1.00 0.60 H new ATOM 0 HG11 VAL A 123 19.827 -1.047 -0.896 1.00 0.59 H new ATOM 0 HG12 VAL A 123 18.912 0.022 0.195 1.00 0.59 H new ATOM 0 HG13 VAL A 123 18.065 -1.242 -0.729 1.00 0.59 H new ATOM 0 HG21 VAL A 123 19.637 -0.832 -3.293 1.00 0.71 H new ATOM 0 HG22 VAL A 123 17.864 -0.982 -3.252 1.00 0.71 H new ATOM 0 HG23 VAL A 123 18.620 0.430 -4.028 1.00 0.71 H new ATOM 64 N PHE A 124 16.066 -0.060 -0.162 1.00 0.31 N ATOM 65 CA PHE A 124 15.076 -1.031 0.263 1.00 0.27 C ATOM 66 C PHE A 124 13.771 -0.355 0.646 1.00 0.17 C ATOM 67 O PHE A 124 12.725 -0.992 0.672 1.00 0.18 O ATOM 68 CB PHE A 124 15.611 -1.871 1.421 1.00 0.37 C ATOM 69 CG PHE A 124 16.197 -1.065 2.542 1.00 0.41 C ATOM 70 CD1 PHE A 124 17.566 -0.884 2.635 1.00 0.52 C ATOM 71 CD2 PHE A 124 15.380 -0.504 3.508 1.00 0.41 C ATOM 72 CE1 PHE A 124 18.111 -0.159 3.679 1.00 0.58 C ATOM 73 CE2 PHE A 124 15.917 0.224 4.550 1.00 0.50 C ATOM 74 CZ PHE A 124 17.285 0.396 4.637 1.00 0.57 C ATOM 0 H PHE A 124 16.632 0.324 0.595 1.00 0.31 H new ATOM 0 HA PHE A 124 14.872 -1.693 -0.578 1.00 0.27 H new ATOM 0 HB2 PHE A 124 14.801 -2.486 1.814 1.00 0.37 H new ATOM 0 HB3 PHE A 124 16.372 -2.552 1.041 1.00 0.37 H new ATOM 0 HD1 PHE A 124 18.215 -1.313 1.885 1.00 0.52 H new ATOM 0 HD2 PHE A 124 14.310 -0.637 3.446 1.00 0.41 H new ATOM 0 HE1 PHE A 124 19.181 -0.027 3.745 1.00 0.58 H new ATOM 0 HE2 PHE A 124 15.269 0.659 5.296 1.00 0.50 H new ATOM 0 HZ PHE A 124 17.708 0.964 5.453 1.00 0.57 H new ATOM 84 N ALA A 125 13.831 0.935 0.941 1.00 0.16 N ATOM 85 CA ALA A 125 12.627 1.677 1.281 1.00 0.17 C ATOM 86 C ALA A 125 11.725 1.805 0.075 1.00 0.15 C ATOM 87 O ALA A 125 10.512 1.712 0.194 1.00 0.20 O ATOM 88 CB ALA A 125 12.954 3.049 1.813 1.00 0.24 C ATOM 0 H ALA A 125 14.690 1.484 0.952 1.00 0.16 H new ATOM 0 HA ALA A 125 12.111 1.119 2.062 1.00 0.17 H new ATOM 0 HB1 ALA A 125 12.031 3.574 2.056 1.00 0.24 H new ATOM 0 HB2 ALA A 125 13.565 2.955 2.710 1.00 0.24 H new ATOM 0 HB3 ALA A 125 13.503 3.611 1.057 1.00 0.24 H new ATOM 94 N GLU A 126 12.325 2.001 -1.090 1.00 0.14 N ATOM 95 CA GLU A 126 11.560 2.093 -2.325 1.00 0.20 C ATOM 96 C GLU A 126 11.073 0.712 -2.753 1.00 0.20 C ATOM 97 O GLU A 126 10.233 0.580 -3.641 1.00 0.26 O ATOM 98 CB GLU A 126 12.372 2.747 -3.434 1.00 0.30 C ATOM 99 CG GLU A 126 13.790 2.247 -3.510 1.00 1.03 C ATOM 100 CD GLU A 126 14.450 2.590 -4.827 1.00 1.79 C ATOM 101 OE1 GLU A 126 14.007 2.085 -5.878 1.00 2.17 O ATOM 102 OE2 GLU A 126 15.437 3.352 -4.815 1.00 2.46 O ATOM 0 H GLU A 126 13.334 2.099 -1.206 1.00 0.14 H new ATOM 0 HA GLU A 126 10.692 2.725 -2.136 1.00 0.20 H new ATOM 0 HB2 GLU A 126 11.879 2.567 -4.390 1.00 0.30 H new ATOM 0 HB3 GLU A 126 12.383 3.826 -3.279 1.00 0.30 H new ATOM 0 HG2 GLU A 126 14.369 2.678 -2.693 1.00 1.03 H new ATOM 0 HG3 GLU A 126 13.800 1.166 -3.372 1.00 1.03 H new ATOM 109 N GLU A 127 11.612 -0.312 -2.107 1.00 0.18 N ATOM 110 CA GLU A 127 11.125 -1.670 -2.261 1.00 0.25 C ATOM 111 C GLU A 127 9.964 -1.862 -1.296 1.00 0.25 C ATOM 112 O GLU A 127 8.933 -2.451 -1.621 1.00 0.38 O ATOM 113 CB GLU A 127 12.248 -2.659 -1.934 1.00 0.29 C ATOM 114 CG GLU A 127 13.510 -2.458 -2.760 1.00 0.34 C ATOM 115 CD GLU A 127 13.376 -2.991 -4.168 1.00 1.09 C ATOM 116 OE1 GLU A 127 13.279 -2.177 -5.107 1.00 1.39 O ATOM 117 OE2 GLU A 127 13.356 -4.225 -4.342 1.00 2.11 O ATOM 0 H GLU A 127 12.398 -0.222 -1.463 1.00 0.18 H new ATOM 0 HA GLU A 127 10.796 -1.846 -3.285 1.00 0.25 H new ATOM 0 HB2 GLU A 127 12.500 -2.570 -0.877 1.00 0.29 H new ATOM 0 HB3 GLU A 127 11.882 -3.674 -2.090 1.00 0.29 H new ATOM 0 HG2 GLU A 127 13.748 -1.395 -2.799 1.00 0.34 H new ATOM 0 HG3 GLU A 127 14.346 -2.954 -2.266 1.00 0.34 H new ATOM 124 N ARG A 128 10.164 -1.313 -0.108 1.00 0.19 N ATOM 125 CA ARG A 128 9.199 -1.357 0.975 1.00 0.23 C ATOM 126 C ARG A 128 7.925 -0.602 0.594 1.00 0.29 C ATOM 127 O ARG A 128 6.822 -1.150 0.657 1.00 0.35 O ATOM 128 CB ARG A 128 9.825 -0.705 2.218 1.00 0.25 C ATOM 129 CG ARG A 128 9.242 -1.167 3.549 1.00 0.34 C ATOM 130 CD ARG A 128 7.737 -0.983 3.598 1.00 0.40 C ATOM 131 NE ARG A 128 7.171 -1.310 4.904 1.00 0.56 N ATOM 132 CZ ARG A 128 5.950 -1.812 5.068 1.00 0.62 C ATOM 133 NH1 ARG A 128 5.198 -2.075 4.006 1.00 0.86 N ATOM 134 NH2 ARG A 128 5.488 -2.069 6.283 1.00 0.74 N ATOM 0 H ARG A 128 11.020 -0.814 0.133 1.00 0.19 H new ATOM 0 HA ARG A 128 8.937 -2.395 1.179 1.00 0.23 H new ATOM 0 HB2 ARG A 128 10.896 -0.909 2.217 1.00 0.25 H new ATOM 0 HB3 ARG A 128 9.706 0.376 2.142 1.00 0.25 H new ATOM 0 HG2 ARG A 128 9.485 -2.218 3.707 1.00 0.34 H new ATOM 0 HG3 ARG A 128 9.704 -0.607 4.362 1.00 0.34 H new ATOM 0 HD2 ARG A 128 7.493 0.050 3.349 1.00 0.40 H new ATOM 0 HD3 ARG A 128 7.273 -1.612 2.838 1.00 0.40 H new ATOM 0 HE ARG A 128 7.741 -1.145 5.733 1.00 0.56 H new ATOM 0 HH11 ARG A 128 5.557 -1.892 3.069 1.00 0.86 H new ATOM 0 HH12 ARG A 128 4.261 -2.460 4.127 1.00 0.86 H new ATOM 0 HH21 ARG A 128 6.070 -1.882 7.100 1.00 0.74 H new ATOM 0 HH22 ARG A 128 4.551 -2.454 6.401 1.00 0.74 H new ATOM 148 N VAL A 129 8.098 0.662 0.222 1.00 0.28 N ATOM 149 CA VAL A 129 6.989 1.569 -0.058 1.00 0.35 C ATOM 150 C VAL A 129 5.975 0.954 -1.024 1.00 0.36 C ATOM 151 O VAL A 129 4.787 0.989 -0.764 1.00 0.40 O ATOM 152 CB VAL A 129 7.498 2.917 -0.618 1.00 0.39 C ATOM 153 CG1 VAL A 129 8.410 2.688 -1.805 1.00 0.35 C ATOM 154 CG2 VAL A 129 6.340 3.824 -1.001 1.00 0.47 C ATOM 0 H VAL A 129 9.017 1.089 0.105 1.00 0.28 H new ATOM 0 HA VAL A 129 6.485 1.748 0.891 1.00 0.35 H new ATOM 0 HB VAL A 129 8.068 3.414 0.167 1.00 0.39 H new ATOM 0 HG11 VAL A 129 8.759 3.648 -2.186 1.00 0.35 H new ATOM 0 HG12 VAL A 129 9.266 2.088 -1.496 1.00 0.35 H new ATOM 0 HG13 VAL A 129 7.863 2.164 -2.588 1.00 0.35 H new ATOM 0 HG21 VAL A 129 6.728 4.765 -1.392 1.00 0.47 H new ATOM 0 HG22 VAL A 129 5.733 3.337 -1.764 1.00 0.47 H new ATOM 0 HG23 VAL A 129 5.727 4.022 -0.122 1.00 0.47 H new ATOM 164 N ARG A 130 6.460 0.363 -2.113 1.00 0.34 N ATOM 165 CA ARG A 130 5.596 -0.231 -3.135 1.00 0.37 C ATOM 166 C ARG A 130 4.745 -1.361 -2.564 1.00 0.34 C ATOM 167 O ARG A 130 3.619 -1.588 -3.007 1.00 0.36 O ATOM 168 CB ARG A 130 6.460 -0.763 -4.275 1.00 0.39 C ATOM 169 CG ARG A 130 7.356 0.290 -4.899 1.00 0.45 C ATOM 170 CD ARG A 130 6.557 1.310 -5.689 1.00 0.57 C ATOM 171 NE ARG A 130 5.832 0.693 -6.796 1.00 1.41 N ATOM 172 CZ ARG A 130 4.614 1.059 -7.185 1.00 2.02 C ATOM 173 NH1 ARG A 130 3.957 2.007 -6.532 1.00 1.78 N ATOM 174 NH2 ARG A 130 4.039 0.458 -8.217 1.00 3.02 N ATOM 0 H ARG A 130 7.457 0.281 -2.313 1.00 0.34 H new ATOM 0 HA ARG A 130 4.920 0.541 -3.502 1.00 0.37 H new ATOM 0 HB2 ARG A 130 7.078 -1.579 -3.901 1.00 0.39 H new ATOM 0 HB3 ARG A 130 5.813 -1.181 -5.046 1.00 0.39 H new ATOM 0 HG2 ARG A 130 7.921 0.797 -4.117 1.00 0.45 H new ATOM 0 HG3 ARG A 130 8.081 -0.192 -5.555 1.00 0.45 H new ATOM 0 HD2 ARG A 130 5.851 1.810 -5.026 1.00 0.57 H new ATOM 0 HD3 ARG A 130 7.228 2.076 -6.077 1.00 0.57 H new ATOM 0 HE ARG A 130 6.288 -0.066 -7.302 1.00 1.41 H new ATOM 0 HH11 ARG A 130 4.385 2.461 -5.725 1.00 1.78 H new ATOM 0 HH12 ARG A 130 3.023 2.282 -6.836 1.00 1.78 H new ATOM 0 HH21 ARG A 130 4.531 -0.285 -8.713 1.00 3.02 H new ATOM 0 HH22 ARG A 130 3.105 0.739 -8.515 1.00 3.02 H new ATOM 188 N GLU A 131 5.282 -2.053 -1.570 1.00 0.30 N ATOM 189 CA GLU A 131 4.557 -3.135 -0.917 1.00 0.29 C ATOM 190 C GLU A 131 3.494 -2.537 -0.019 1.00 0.28 C ATOM 191 O GLU A 131 2.332 -2.945 -0.031 1.00 0.27 O ATOM 192 CB GLU A 131 5.517 -3.998 -0.097 1.00 0.35 C ATOM 193 CG GLU A 131 4.816 -5.024 0.774 1.00 0.35 C ATOM 194 CD GLU A 131 5.779 -5.811 1.632 1.00 1.06 C ATOM 195 OE1 GLU A 131 6.071 -6.976 1.293 1.00 1.09 O ATOM 196 OE2 GLU A 131 6.255 -5.266 2.650 1.00 1.96 O ATOM 0 H GLU A 131 6.217 -1.885 -1.198 1.00 0.30 H new ATOM 0 HA GLU A 131 4.089 -3.769 -1.670 1.00 0.29 H new ATOM 0 HB2 GLU A 131 6.198 -4.513 -0.774 1.00 0.35 H new ATOM 0 HB3 GLU A 131 6.125 -3.351 0.535 1.00 0.35 H new ATOM 0 HG2 GLU A 131 4.093 -4.519 1.415 1.00 0.35 H new ATOM 0 HG3 GLU A 131 4.255 -5.711 0.140 1.00 0.35 H new ATOM 203 N LEU A 132 3.922 -1.544 0.741 1.00 0.30 N ATOM 204 CA LEU A 132 3.036 -0.757 1.580 1.00 0.30 C ATOM 205 C LEU A 132 1.932 -0.147 0.725 1.00 0.27 C ATOM 206 O LEU A 132 0.767 -0.174 1.100 1.00 0.26 O ATOM 207 CB LEU A 132 3.876 0.321 2.298 1.00 0.33 C ATOM 208 CG LEU A 132 3.151 1.256 3.278 1.00 0.33 C ATOM 209 CD1 LEU A 132 2.469 2.394 2.538 1.00 0.29 C ATOM 210 CD2 LEU A 132 2.150 0.484 4.124 1.00 0.36 C ATOM 0 H LEU A 132 4.900 -1.260 0.793 1.00 0.30 H new ATOM 0 HA LEU A 132 2.555 -1.380 2.334 1.00 0.30 H new ATOM 0 HB2 LEU A 132 4.673 -0.184 2.844 1.00 0.33 H new ATOM 0 HB3 LEU A 132 4.352 0.938 1.536 1.00 0.33 H new ATOM 0 HG LEU A 132 3.897 1.687 3.946 1.00 0.33 H new ATOM 0 HD11 LEU A 132 1.963 3.042 3.254 1.00 0.29 H new ATOM 0 HD12 LEU A 132 3.215 2.971 1.991 1.00 0.29 H new ATOM 0 HD13 LEU A 132 1.739 1.987 1.838 1.00 0.29 H new ATOM 0 HD21 LEU A 132 1.650 1.168 4.810 1.00 0.36 H new ATOM 0 HD22 LEU A 132 1.410 0.015 3.475 1.00 0.36 H new ATOM 0 HD23 LEU A 132 2.672 -0.285 4.694 1.00 0.36 H new ATOM 222 N GLU A 133 2.314 0.360 -0.442 1.00 0.27 N ATOM 223 CA GLU A 133 1.381 0.959 -1.388 1.00 0.27 C ATOM 224 C GLU A 133 0.274 -0.011 -1.772 1.00 0.22 C ATOM 225 O GLU A 133 -0.864 0.392 -2.001 1.00 0.24 O ATOM 226 CB GLU A 133 2.127 1.436 -2.637 1.00 0.32 C ATOM 227 CG GLU A 133 2.956 2.684 -2.396 1.00 0.39 C ATOM 228 CD GLU A 133 3.460 3.308 -3.679 1.00 0.87 C ATOM 229 OE1 GLU A 133 4.614 3.020 -4.064 1.00 1.53 O ATOM 230 OE2 GLU A 133 2.716 4.082 -4.314 1.00 1.00 O ATOM 0 H GLU A 133 3.283 0.367 -0.759 1.00 0.27 H new ATOM 0 HA GLU A 133 0.916 1.816 -0.901 1.00 0.27 H new ATOM 0 HB2 GLU A 133 2.779 0.637 -2.991 1.00 0.32 H new ATOM 0 HB3 GLU A 133 1.406 1.634 -3.430 1.00 0.32 H new ATOM 0 HG2 GLU A 133 2.356 3.414 -1.853 1.00 0.39 H new ATOM 0 HG3 GLU A 133 3.805 2.434 -1.761 1.00 0.39 H new ATOM 237 N ALA A 134 0.613 -1.284 -1.823 1.00 0.22 N ATOM 238 CA ALA A 134 -0.364 -2.321 -2.109 1.00 0.21 C ATOM 239 C ALA A 134 -1.248 -2.552 -0.889 1.00 0.18 C ATOM 240 O ALA A 134 -2.466 -2.679 -1.009 1.00 0.21 O ATOM 241 CB ALA A 134 0.335 -3.606 -2.522 1.00 0.24 C ATOM 0 H ALA A 134 1.561 -1.628 -1.670 1.00 0.22 H new ATOM 0 HA ALA A 134 -0.994 -1.998 -2.937 1.00 0.21 H new ATOM 0 HB1 ALA A 134 -0.410 -4.374 -2.733 1.00 0.24 H new ATOM 0 HB2 ALA A 134 0.932 -3.424 -3.416 1.00 0.24 H new ATOM 0 HB3 ALA A 134 0.984 -3.943 -1.714 1.00 0.24 H new ATOM 247 N GLU A 135 -0.617 -2.562 0.282 1.00 0.17 N ATOM 248 CA GLU A 135 -1.307 -2.772 1.556 1.00 0.19 C ATOM 249 C GLU A 135 -2.395 -1.729 1.778 1.00 0.18 C ATOM 250 O GLU A 135 -3.492 -2.039 2.238 1.00 0.20 O ATOM 251 CB GLU A 135 -0.310 -2.695 2.711 1.00 0.25 C ATOM 252 CG GLU A 135 0.832 -3.688 2.594 1.00 0.34 C ATOM 253 CD GLU A 135 1.744 -3.682 3.802 1.00 1.27 C ATOM 254 OE1 GLU A 135 1.411 -4.345 4.804 1.00 1.45 O ATOM 255 OE2 GLU A 135 2.807 -3.038 3.751 1.00 2.19 O ATOM 0 H GLU A 135 0.389 -2.425 0.377 1.00 0.17 H new ATOM 0 HA GLU A 135 -1.768 -3.759 1.521 1.00 0.19 H new ATOM 0 HB2 GLU A 135 0.100 -1.686 2.760 1.00 0.25 H new ATOM 0 HB3 GLU A 135 -0.838 -2.870 3.648 1.00 0.25 H new ATOM 0 HG2 GLU A 135 0.424 -4.689 2.458 1.00 0.34 H new ATOM 0 HG3 GLU A 135 1.416 -3.459 1.703 1.00 0.34 H new ATOM 262 N VAL A 136 -2.078 -0.488 1.458 1.00 0.18 N ATOM 263 CA VAL A 136 -3.016 0.606 1.644 1.00 0.20 C ATOM 264 C VAL A 136 -4.055 0.631 0.528 1.00 0.14 C ATOM 265 O VAL A 136 -5.244 0.780 0.791 1.00 0.13 O ATOM 266 CB VAL A 136 -2.290 1.976 1.752 1.00 0.27 C ATOM 267 CG1 VAL A 136 -1.062 2.020 0.862 1.00 0.28 C ATOM 268 CG2 VAL A 136 -3.226 3.120 1.395 1.00 0.31 C ATOM 0 H VAL A 136 -1.177 -0.211 1.067 1.00 0.18 H new ATOM 0 HA VAL A 136 -3.532 0.433 2.589 1.00 0.20 H new ATOM 0 HB VAL A 136 -1.972 2.092 2.788 1.00 0.27 H new ATOM 0 HG11 VAL A 136 -0.576 2.991 0.960 1.00 0.28 H new ATOM 0 HG12 VAL A 136 -0.367 1.235 1.161 1.00 0.28 H new ATOM 0 HG13 VAL A 136 -1.359 1.866 -0.175 1.00 0.28 H new ATOM 0 HG21 VAL A 136 -2.692 4.067 1.479 1.00 0.31 H new ATOM 0 HG22 VAL A 136 -3.582 2.993 0.372 1.00 0.31 H new ATOM 0 HG23 VAL A 136 -4.076 3.121 2.077 1.00 0.31 H new ATOM 278 N ALA A 137 -3.615 0.453 -0.708 1.00 0.14 N ATOM 279 CA ALA A 137 -4.515 0.521 -1.854 1.00 0.16 C ATOM 280 C ALA A 137 -5.569 -0.587 -1.829 1.00 0.16 C ATOM 281 O ALA A 137 -6.671 -0.413 -2.350 1.00 0.21 O ATOM 282 CB ALA A 137 -3.730 0.482 -3.149 1.00 0.23 C ATOM 0 H ALA A 137 -2.642 0.260 -0.945 1.00 0.14 H new ATOM 0 HA ALA A 137 -5.047 1.471 -1.791 1.00 0.16 H new ATOM 0 HB1 ALA A 137 -4.418 0.534 -3.993 1.00 0.23 H new ATOM 0 HB2 ALA A 137 -3.046 1.330 -3.186 1.00 0.23 H new ATOM 0 HB3 ALA A 137 -3.160 -0.446 -3.201 1.00 0.23 H new ATOM 288 N GLU A 138 -5.250 -1.709 -1.190 1.00 0.14 N ATOM 289 CA GLU A 138 -6.195 -2.822 -1.097 1.00 0.20 C ATOM 290 C GLU A 138 -7.153 -2.541 0.037 1.00 0.19 C ATOM 291 O GLU A 138 -8.269 -3.054 0.092 1.00 0.26 O ATOM 292 CB GLU A 138 -5.470 -4.150 -0.850 1.00 0.26 C ATOM 293 CG GLU A 138 -4.791 -4.237 0.511 1.00 0.28 C ATOM 294 CD GLU A 138 -4.122 -5.574 0.746 1.00 0.37 C ATOM 295 OE1 GLU A 138 -4.835 -6.572 0.976 1.00 0.48 O ATOM 296 OE2 GLU A 138 -2.876 -5.634 0.702 1.00 0.64 O ATOM 0 H GLU A 138 -4.353 -1.873 -0.732 1.00 0.14 H new ATOM 0 HA GLU A 138 -6.734 -2.912 -2.040 1.00 0.20 H new ATOM 0 HB2 GLU A 138 -6.186 -4.966 -0.941 1.00 0.26 H new ATOM 0 HB3 GLU A 138 -4.721 -4.295 -1.629 1.00 0.26 H new ATOM 0 HG2 GLU A 138 -4.048 -3.444 0.593 1.00 0.28 H new ATOM 0 HG3 GLU A 138 -5.530 -4.063 1.293 1.00 0.28 H new ATOM 303 N LEU A 139 -6.698 -1.688 0.926 1.00 0.15 N ATOM 304 CA LEU A 139 -7.452 -1.314 2.090 1.00 0.18 C ATOM 305 C LEU A 139 -8.518 -0.288 1.708 1.00 0.16 C ATOM 306 O LEU A 139 -9.592 -0.248 2.302 1.00 0.20 O ATOM 307 CB LEU A 139 -6.487 -0.755 3.134 1.00 0.21 C ATOM 308 CG LEU A 139 -6.811 -1.094 4.589 1.00 0.30 C ATOM 309 CD1 LEU A 139 -8.217 -0.645 4.957 1.00 0.33 C ATOM 310 CD2 LEU A 139 -6.642 -2.590 4.821 1.00 0.34 C ATOM 0 H LEU A 139 -5.787 -1.234 0.857 1.00 0.15 H new ATOM 0 HA LEU A 139 -7.964 -2.180 2.510 1.00 0.18 H new ATOM 0 HB2 LEU A 139 -5.486 -1.123 2.909 1.00 0.21 H new ATOM 0 HB3 LEU A 139 -6.459 0.330 3.031 1.00 0.21 H new ATOM 0 HG LEU A 139 -6.116 -0.556 5.234 1.00 0.30 H new ATOM 0 HD11 LEU A 139 -8.420 -0.899 5.997 1.00 0.33 H new ATOM 0 HD12 LEU A 139 -8.301 0.434 4.824 1.00 0.33 H new ATOM 0 HD13 LEU A 139 -8.939 -1.147 4.314 1.00 0.33 H new ATOM 0 HD21 LEU A 139 -6.874 -2.826 5.860 1.00 0.34 H new ATOM 0 HD22 LEU A 139 -7.318 -3.139 4.165 1.00 0.34 H new ATOM 0 HD23 LEU A 139 -5.613 -2.878 4.605 1.00 0.34 H new ATOM 322 N ARG A 140 -8.230 0.522 0.687 1.00 0.13 N ATOM 323 CA ARG A 140 -9.202 1.500 0.204 1.00 0.14 C ATOM 324 C ARG A 140 -10.419 0.768 -0.316 1.00 0.16 C ATOM 325 O ARG A 140 -11.547 1.240 -0.210 1.00 0.18 O ATOM 326 CB ARG A 140 -8.652 2.355 -0.944 1.00 0.16 C ATOM 327 CG ARG A 140 -7.163 2.621 -0.890 1.00 0.18 C ATOM 328 CD ARG A 140 -6.753 3.270 0.410 1.00 0.20 C ATOM 329 NE ARG A 140 -7.370 4.582 0.598 1.00 0.28 N ATOM 330 CZ ARG A 140 -7.227 5.321 1.698 1.00 0.33 C ATOM 331 NH1 ARG A 140 -6.474 4.886 2.701 1.00 0.33 N ATOM 332 NH2 ARG A 140 -7.833 6.496 1.792 1.00 0.43 N ATOM 0 H ARG A 140 -7.342 0.520 0.185 1.00 0.13 H new ATOM 0 HA ARG A 140 -9.443 2.155 1.041 1.00 0.14 H new ATOM 0 HB2 ARG A 140 -8.883 1.861 -1.888 1.00 0.16 H new ATOM 0 HB3 ARG A 140 -9.176 3.311 -0.948 1.00 0.16 H new ATOM 0 HG2 ARG A 140 -6.622 1.683 -1.014 1.00 0.18 H new ATOM 0 HG3 ARG A 140 -6.879 3.265 -1.722 1.00 0.18 H new ATOM 0 HD2 ARG A 140 -7.029 2.620 1.240 1.00 0.20 H new ATOM 0 HD3 ARG A 140 -5.668 3.375 0.434 1.00 0.20 H new ATOM 0 HE ARG A 140 -7.945 4.954 -0.158 1.00 0.28 H new ATOM 0 HH11 ARG A 140 -6.003 3.984 2.631 1.00 0.33 H new ATOM 0 HH12 ARG A 140 -6.366 5.454 3.542 1.00 0.33 H new ATOM 0 HH21 ARG A 140 -8.410 6.836 1.022 1.00 0.43 H new ATOM 0 HH22 ARG A 140 -7.723 7.061 2.634 1.00 0.43 H new ATOM 346 N ARG A 141 -10.154 -0.395 -0.886 1.00 0.18 N ATOM 347 CA ARG A 141 -11.196 -1.257 -1.428 1.00 0.24 C ATOM 348 C ARG A 141 -12.192 -1.622 -0.332 1.00 0.26 C ATOM 349 O ARG A 141 -13.399 -1.681 -0.562 1.00 0.32 O ATOM 350 CB ARG A 141 -10.576 -2.529 -2.013 1.00 0.30 C ATOM 351 CG ARG A 141 -9.522 -2.274 -3.078 1.00 0.35 C ATOM 352 CD ARG A 141 -10.091 -1.562 -4.292 1.00 1.03 C ATOM 353 NE ARG A 141 -9.071 -1.359 -5.320 1.00 1.09 N ATOM 354 CZ ARG A 141 -9.240 -0.603 -6.405 1.00 1.95 C ATOM 355 NH1 ARG A 141 -10.391 0.025 -6.613 1.00 2.86 N ATOM 356 NH2 ARG A 141 -8.256 -0.481 -7.288 1.00 1.95 N ATOM 0 H ARG A 141 -9.211 -0.770 -0.987 1.00 0.18 H new ATOM 0 HA ARG A 141 -11.719 -0.722 -2.221 1.00 0.24 H new ATOM 0 HB2 ARG A 141 -10.128 -3.106 -1.205 1.00 0.30 H new ATOM 0 HB3 ARG A 141 -11.369 -3.143 -2.441 1.00 0.30 H new ATOM 0 HG2 ARG A 141 -8.716 -1.675 -2.653 1.00 0.35 H new ATOM 0 HG3 ARG A 141 -9.085 -3.223 -3.388 1.00 0.35 H new ATOM 0 HD2 ARG A 141 -10.914 -2.145 -4.705 1.00 1.03 H new ATOM 0 HD3 ARG A 141 -10.502 -0.599 -3.991 1.00 1.03 H new ATOM 0 HE ARG A 141 -8.172 -1.826 -5.199 1.00 1.09 H new ATOM 0 HH11 ARG A 141 -11.152 -0.069 -5.941 1.00 2.86 H new ATOM 0 HH12 ARG A 141 -10.514 0.602 -7.445 1.00 2.86 H new ATOM 0 HH21 ARG A 141 -7.371 -0.966 -7.136 1.00 1.95 H new ATOM 0 HH22 ARG A 141 -8.385 0.097 -8.118 1.00 1.95 H new ATOM 370 N GLN A 142 -11.665 -1.832 0.864 1.00 0.25 N ATOM 371 CA GLN A 142 -12.472 -2.190 2.022 1.00 0.29 C ATOM 372 C GLN A 142 -13.146 -0.953 2.604 1.00 0.26 C ATOM 373 O GLN A 142 -14.250 -1.025 3.142 1.00 0.34 O ATOM 374 CB GLN A 142 -11.580 -2.856 3.064 1.00 0.34 C ATOM 375 CG GLN A 142 -10.804 -4.029 2.497 1.00 0.39 C ATOM 376 CD GLN A 142 -9.640 -4.447 3.364 1.00 0.43 C ATOM 377 OE1 GLN A 142 -9.685 -4.340 4.589 1.00 0.47 O ATOM 378 NE2 GLN A 142 -8.577 -4.902 2.725 1.00 0.43 N ATOM 0 H GLN A 142 -10.667 -1.759 1.060 1.00 0.25 H new ATOM 0 HA GLN A 142 -13.254 -2.886 1.719 1.00 0.29 H new ATOM 0 HB2 GLN A 142 -10.881 -2.121 3.463 1.00 0.34 H new ATOM 0 HB3 GLN A 142 -12.193 -3.199 3.898 1.00 0.34 H new ATOM 0 HG2 GLN A 142 -11.478 -4.876 2.372 1.00 0.39 H new ATOM 0 HG3 GLN A 142 -10.435 -3.767 1.506 1.00 0.39 H new ATOM 0 HE21 GLN A 142 -8.585 -4.973 1.708 1.00 0.43 H new ATOM 0 HE22 GLN A 142 -7.748 -5.182 3.249 1.00 0.43 H new ATOM 387 N GLN A 143 -12.468 0.183 2.485 1.00 0.25 N ATOM 388 CA GLN A 143 -13.014 1.461 2.931 1.00 0.25 C ATOM 389 C GLN A 143 -14.174 1.893 2.044 1.00 0.27 C ATOM 390 O GLN A 143 -15.059 2.633 2.473 1.00 0.40 O ATOM 391 CB GLN A 143 -11.937 2.545 2.905 1.00 0.24 C ATOM 392 CG GLN A 143 -10.821 2.337 3.911 1.00 0.29 C ATOM 393 CD GLN A 143 -9.788 3.443 3.855 1.00 0.30 C ATOM 394 OE1 GLN A 143 -8.565 3.130 4.238 1.00 0.35 O flip ATOM 395 NE2 GLN A 143 -10.095 4.576 3.483 1.00 0.32 N flip ATOM 0 H GLN A 143 -11.534 0.245 2.081 1.00 0.25 H new ATOM 0 HA GLN A 143 -13.372 1.329 3.952 1.00 0.25 H new ATOM 0 HB2 GLN A 143 -11.506 2.589 1.905 1.00 0.24 H new ATOM 0 HB3 GLN A 143 -12.405 3.511 3.093 1.00 0.24 H new ATOM 0 HG2 GLN A 143 -11.243 2.287 4.915 1.00 0.29 H new ATOM 0 HG3 GLN A 143 -10.336 1.379 3.721 1.00 0.29 H new ATOM 0 HE21 GLN A 143 -11.053 4.776 3.195 1.00 0.32 H new ATOM 0 HE22 GLN A 143 -9.392 5.314 3.463 1.00 0.32 H new ATOM 404 N GLY A 144 -14.152 1.437 0.803 1.00 0.43 N ATOM 405 CA GLY A 144 -15.200 1.780 -0.128 1.00 0.49 C ATOM 406 C GLY A 144 -16.351 0.801 -0.070 1.00 1.09 C ATOM 407 O GLY A 144 -16.772 0.384 1.011 1.00 2.01 O ATOM 0 H GLY A 144 -13.423 0.833 0.424 1.00 0.43 H new ATOM 0 HA2 GLY A 144 -15.566 2.783 0.091 1.00 0.49 H new ATOM 0 HA3 GLY A 144 -14.794 1.803 -1.139 1.00 0.49 H new ATOM 411 N GLN A 145 -16.854 0.425 -1.231 1.00 1.69 N ATOM 412 CA GLN A 145 -17.979 -0.488 -1.313 1.00 2.65 C ATOM 413 C GLN A 145 -17.517 -1.876 -1.736 1.00 3.57 C ATOM 414 O GLN A 145 -17.668 -2.267 -2.896 1.00 4.44 O ATOM 415 CB GLN A 145 -19.028 0.045 -2.293 1.00 3.33 C ATOM 416 CG GLN A 145 -19.629 1.381 -1.880 1.00 3.56 C ATOM 417 CD GLN A 145 -20.462 1.294 -0.611 1.00 4.55 C ATOM 418 OE1 GLN A 145 -20.214 0.461 0.261 1.00 5.06 O ATOM 419 NE2 GLN A 145 -21.453 2.159 -0.496 1.00 5.20 N ATOM 0 H GLN A 145 -16.499 0.739 -2.134 1.00 1.69 H new ATOM 0 HA GLN A 145 -18.431 -0.563 -0.324 1.00 2.65 H new ATOM 0 HB2 GLN A 145 -18.572 0.151 -3.277 1.00 3.33 H new ATOM 0 HB3 GLN A 145 -19.828 -0.689 -2.389 1.00 3.33 H new ATOM 0 HG2 GLN A 145 -18.826 2.103 -1.732 1.00 3.56 H new ATOM 0 HG3 GLN A 145 -20.252 1.759 -2.691 1.00 3.56 H new ATOM 0 HE21 GLN A 145 -21.629 2.835 -1.239 1.00 5.20 H new ATOM 0 HE22 GLN A 145 -22.043 2.151 0.336 1.00 5.20 H new ATOM 428 N ALA A 146 -16.940 -2.613 -0.799 1.00 3.76 N ATOM 429 CA ALA A 146 -16.514 -3.977 -1.060 1.00 5.03 C ATOM 430 C ALA A 146 -17.696 -4.924 -0.926 1.00 5.70 C ATOM 431 O ALA A 146 -18.131 -5.246 0.181 1.00 6.34 O ATOM 432 CB ALA A 146 -15.395 -4.380 -0.113 1.00 5.58 C ATOM 0 H ALA A 146 -16.756 -2.288 0.150 1.00 3.76 H new ATOM 0 HA ALA A 146 -16.131 -4.035 -2.079 1.00 5.03 H new ATOM 0 HB1 ALA A 146 -15.090 -5.405 -0.325 1.00 5.58 H new ATOM 0 HB2 ALA A 146 -14.544 -3.713 -0.250 1.00 5.58 H new ATOM 0 HB3 ALA A 146 -15.747 -4.312 0.916 1.00 5.58 H new ATOM 438 N LYS A 147 -18.221 -5.359 -2.056 1.00 5.87 N ATOM 439 CA LYS A 147 -19.397 -6.210 -2.063 1.00 6.79 C ATOM 440 C LYS A 147 -18.992 -7.667 -1.923 1.00 7.23 C ATOM 441 O LYS A 147 -18.301 -8.220 -2.779 1.00 7.60 O ATOM 442 CB LYS A 147 -20.207 -6.003 -3.343 1.00 7.57 C ATOM 443 CG LYS A 147 -21.532 -6.751 -3.352 1.00 8.49 C ATOM 444 CD LYS A 147 -22.322 -6.483 -4.625 1.00 9.32 C ATOM 445 CE LYS A 147 -22.664 -5.007 -4.786 1.00 9.78 C ATOM 446 NZ LYS A 147 -23.433 -4.481 -3.625 1.00 10.43 N ATOM 0 H LYS A 147 -17.852 -5.137 -2.981 1.00 5.87 H new ATOM 0 HA LYS A 147 -20.024 -5.937 -1.214 1.00 6.79 H new ATOM 0 HB2 LYS A 147 -20.399 -4.938 -3.473 1.00 7.57 H new ATOM 0 HB3 LYS A 147 -19.611 -6.326 -4.197 1.00 7.57 H new ATOM 0 HG2 LYS A 147 -21.346 -7.821 -3.258 1.00 8.49 H new ATOM 0 HG3 LYS A 147 -22.124 -6.453 -2.487 1.00 8.49 H new ATOM 0 HD2 LYS A 147 -21.744 -6.817 -5.487 1.00 9.32 H new ATOM 0 HD3 LYS A 147 -23.241 -7.068 -4.611 1.00 9.32 H new ATOM 0 HE2 LYS A 147 -21.745 -4.433 -4.902 1.00 9.78 H new ATOM 0 HE3 LYS A 147 -23.244 -4.867 -5.698 1.00 9.78 H new ATOM 0 HZ1 LYS A 147 -23.804 -3.537 -3.853 1.00 10.43 H new ATOM 0 HZ2 LYS A 147 -24.224 -5.122 -3.414 1.00 10.43 H new ATOM 0 HZ3 LYS A 147 -22.809 -4.416 -2.796 1.00 10.43 H new ATOM 460 N HIS A 148 -19.414 -8.275 -0.833 1.00 7.52 N ATOM 461 CA HIS A 148 -19.119 -9.671 -0.569 1.00 8.27 C ATOM 462 C HIS A 148 -20.405 -10.408 -0.222 1.00 9.37 C ATOM 463 O HIS A 148 -20.867 -11.216 -1.050 1.00 9.96 O ATOM 464 CB HIS A 148 -18.065 -9.818 0.548 1.00 8.32 C ATOM 465 CG HIS A 148 -18.402 -9.126 1.841 1.00 8.56 C ATOM 466 ND1 HIS A 148 -18.813 -9.799 2.971 1.00 8.71 N ATOM 467 CD2 HIS A 148 -18.368 -7.815 2.184 1.00 8.95 C ATOM 468 CE1 HIS A 148 -19.019 -8.937 3.948 1.00 9.19 C ATOM 469 NE2 HIS A 148 -18.755 -7.727 3.496 1.00 9.33 N ATOM 470 OXT HIS A 148 -20.978 -10.138 0.853 1.00 9.82 O ATOM 0 H HIS A 148 -19.968 -7.819 -0.108 1.00 7.52 H new ATOM 0 HA HIS A 148 -18.693 -10.118 -1.468 1.00 8.27 H new ATOM 0 HB2 HIS A 148 -17.918 -10.879 0.750 1.00 8.32 H new ATOM 0 HB3 HIS A 148 -17.115 -9.428 0.183 1.00 8.32 H new ATOM 0 HD2 HIS A 148 -18.088 -6.992 1.543 1.00 8.95 H new ATOM 0 HE1 HIS A 148 -19.348 -9.181 4.947 1.00 9.19 H new ATOM 0 HE2 HIS A 148 -18.827 -6.864 4.036 1.00 9.33 H new TER 479 HIS A 148