USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=1 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=-0.00511 USER MOD Single : A 122 GLN : amide:sc= -0.0699 K(o=-0.07,f=-0.82) USER MOD Single : A 142 GLN : amide:sc= -0.0296 X(o=-0.03,f=-0.27) USER MOD Single : A 143 GLN : amide:sc= -1.37 K(o=-1.4,f=-0.76) USER MOD Single : A 145 GLN : amide:sc= -1.24 K(o=-1.2,f=-0.11) USER MOD Single : A 147 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 148 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 119 23.017 1.188 -0.900 1.00 1.13 C HETATM 2 O ACE A 119 23.956 1.986 -0.891 1.00 1.62 O HETATM 3 CH3 ACE A 119 23.135 -0.137 -1.602 1.00 1.14 C HETATM 0 H1 ACE A 119 22.990 -0.944 -0.883 1.00 1.14 H new HETATM 0 H2 ACE A 119 22.376 -0.205 -2.382 1.00 1.14 H new HETATM 0 H3 ACE A 119 24.125 -0.224 -2.050 1.00 1.14 H new ATOM 7 N THR A 120 21.861 1.427 -0.305 1.00 0.85 N ATOM 8 CA THR A 120 21.595 2.658 0.421 1.00 0.78 C ATOM 9 C THR A 120 20.224 2.562 1.077 1.00 0.62 C ATOM 10 O THR A 120 19.428 1.702 0.705 1.00 0.55 O ATOM 11 CB THR A 120 21.659 3.899 -0.508 1.00 0.85 C ATOM 12 OG1 THR A 120 21.548 5.106 0.256 1.00 0.83 O ATOM 13 CG2 THR A 120 20.560 3.862 -1.562 1.00 0.83 C ATOM 0 H THR A 120 21.079 0.772 -0.311 1.00 0.85 H new ATOM 0 HA THR A 120 22.366 2.783 1.182 1.00 0.78 H new ATOM 0 HB THR A 120 22.624 3.878 -1.014 1.00 0.85 H new ATOM 0 HG1 THR A 120 21.592 5.879 -0.345 1.00 0.83 H new ATOM 0 HG21 THR A 120 20.634 4.746 -2.196 1.00 0.83 H new ATOM 0 HG22 THR A 120 20.672 2.967 -2.173 1.00 0.83 H new ATOM 0 HG23 THR A 120 19.586 3.847 -1.072 1.00 0.83 H new ATOM 21 N ALA A 121 19.949 3.422 2.044 1.00 0.60 N ATOM 22 CA ALA A 121 18.697 3.359 2.792 1.00 0.51 C ATOM 23 C ALA A 121 17.487 3.353 1.863 1.00 0.42 C ATOM 24 O ALA A 121 16.604 2.501 1.972 1.00 0.37 O ATOM 25 CB ALA A 121 18.607 4.522 3.763 1.00 0.56 C ATOM 0 H ALA A 121 20.575 4.174 2.332 1.00 0.60 H new ATOM 0 HA ALA A 121 18.691 2.423 3.351 1.00 0.51 H new ATOM 0 HB1 ALA A 121 17.669 4.464 4.315 1.00 0.56 H new ATOM 0 HB2 ALA A 121 19.442 4.478 4.462 1.00 0.56 H new ATOM 0 HB3 ALA A 121 18.645 5.461 3.211 1.00 0.56 H new ATOM 31 N GLN A 122 17.475 4.276 0.918 1.00 0.43 N ATOM 32 CA GLN A 122 16.327 4.449 0.044 1.00 0.39 C ATOM 33 C GLN A 122 16.353 3.504 -1.152 1.00 0.41 C ATOM 34 O GLN A 122 15.623 3.705 -2.116 1.00 0.52 O ATOM 35 CB GLN A 122 16.242 5.897 -0.434 1.00 0.43 C ATOM 36 CG GLN A 122 15.967 6.886 0.685 1.00 0.48 C ATOM 37 CD GLN A 122 14.584 6.722 1.285 1.00 0.90 C ATOM 38 OE1 GLN A 122 13.639 6.325 0.602 1.00 1.45 O ATOM 39 NE2 GLN A 122 14.457 7.030 2.564 1.00 1.49 N ATOM 0 H GLN A 122 18.247 4.918 0.736 1.00 0.43 H new ATOM 0 HA GLN A 122 15.441 4.202 0.629 1.00 0.39 H new ATOM 0 HB2 GLN A 122 17.178 6.165 -0.924 1.00 0.43 H new ATOM 0 HB3 GLN A 122 15.454 5.979 -1.183 1.00 0.43 H new ATOM 0 HG2 GLN A 122 16.715 6.760 1.468 1.00 0.48 H new ATOM 0 HG3 GLN A 122 16.074 7.901 0.302 1.00 0.48 H new ATOM 0 HE21 GLN A 122 15.266 7.355 3.093 1.00 1.49 H new ATOM 0 HE22 GLN A 122 13.550 6.942 3.022 1.00 1.49 H new ATOM 48 N VAL A 123 17.175 2.468 -1.099 1.00 0.41 N ATOM 49 CA VAL A 123 17.169 1.478 -2.169 1.00 0.46 C ATOM 50 C VAL A 123 16.173 0.377 -1.839 1.00 0.37 C ATOM 51 O VAL A 123 15.404 -0.057 -2.694 1.00 0.40 O ATOM 52 CB VAL A 123 18.568 0.862 -2.451 1.00 0.60 C ATOM 53 CG1 VAL A 123 18.940 -0.218 -1.447 1.00 0.59 C ATOM 54 CG2 VAL A 123 18.617 0.297 -3.853 1.00 0.71 C ATOM 0 H VAL A 123 17.841 2.291 -0.347 1.00 0.41 H new ATOM 0 HA VAL A 123 16.874 2.000 -3.079 1.00 0.46 H new ATOM 0 HB VAL A 123 19.297 1.666 -2.351 1.00 0.60 H new ATOM 0 HG11 VAL A 123 19.926 -0.616 -1.689 1.00 0.59 H new ATOM 0 HG12 VAL A 123 18.957 0.208 -0.444 1.00 0.59 H new ATOM 0 HG13 VAL A 123 18.205 -1.022 -1.488 1.00 0.59 H new ATOM 0 HG21 VAL A 123 19.602 -0.132 -4.038 1.00 0.71 H new ATOM 0 HG22 VAL A 123 17.858 -0.478 -3.960 1.00 0.71 H new ATOM 0 HG23 VAL A 123 18.426 1.093 -4.573 1.00 0.71 H new ATOM 64 N PHE A 124 16.176 -0.049 -0.584 1.00 0.31 N ATOM 65 CA PHE A 124 15.280 -1.095 -0.135 1.00 0.27 C ATOM 66 C PHE A 124 13.990 -0.502 0.397 1.00 0.17 C ATOM 67 O PHE A 124 12.954 -1.162 0.407 1.00 0.18 O ATOM 68 CB PHE A 124 15.954 -1.976 0.917 1.00 0.37 C ATOM 69 CG PHE A 124 16.672 -1.216 1.995 1.00 0.41 C ATOM 70 CD1 PHE A 124 18.029 -0.974 1.901 1.00 0.52 C ATOM 71 CD2 PHE A 124 15.978 -0.728 3.091 1.00 0.41 C ATOM 72 CE1 PHE A 124 18.688 -0.257 2.881 1.00 0.58 C ATOM 73 CE2 PHE A 124 16.632 -0.012 4.077 1.00 0.50 C ATOM 74 CZ PHE A 124 18.011 0.152 4.006 1.00 0.57 C ATOM 0 H PHE A 124 16.793 0.318 0.141 1.00 0.31 H new ATOM 0 HA PHE A 124 15.035 -1.725 -0.990 1.00 0.27 H new ATOM 0 HB2 PHE A 124 15.199 -2.612 1.379 1.00 0.37 H new ATOM 0 HB3 PHE A 124 16.665 -2.636 0.419 1.00 0.37 H new ATOM 0 HD1 PHE A 124 18.581 -1.350 1.052 1.00 0.52 H new ATOM 0 HD2 PHE A 124 14.917 -0.909 3.176 1.00 0.41 H new ATOM 0 HE1 PHE A 124 19.735 -0.018 2.764 1.00 0.58 H new ATOM 0 HE2 PHE A 124 16.075 0.417 4.897 1.00 0.50 H new ATOM 0 HZ PHE A 124 18.548 0.598 4.830 1.00 0.57 H new ATOM 84 N ALA A 125 14.047 0.750 0.833 1.00 0.16 N ATOM 85 CA ALA A 125 12.847 1.444 1.269 1.00 0.17 C ATOM 86 C ALA A 125 11.920 1.667 0.093 1.00 0.15 C ATOM 87 O ALA A 125 10.706 1.594 0.229 1.00 0.20 O ATOM 88 CB ALA A 125 13.174 2.770 1.908 1.00 0.24 C ATOM 0 H ALA A 125 14.904 1.300 0.893 1.00 0.16 H new ATOM 0 HA ALA A 125 12.356 0.818 2.014 1.00 0.17 H new ATOM 0 HB1 ALA A 125 12.252 3.260 2.221 1.00 0.24 H new ATOM 0 HB2 ALA A 125 13.812 2.608 2.777 1.00 0.24 H new ATOM 0 HB3 ALA A 125 13.694 3.402 1.189 1.00 0.24 H new ATOM 94 N GLU A 126 12.504 1.928 -1.066 1.00 0.14 N ATOM 95 CA GLU A 126 11.732 2.109 -2.282 1.00 0.20 C ATOM 96 C GLU A 126 11.169 0.779 -2.774 1.00 0.20 C ATOM 97 O GLU A 126 10.263 0.743 -3.604 1.00 0.26 O ATOM 98 CB GLU A 126 12.573 2.784 -3.352 1.00 0.30 C ATOM 99 CG GLU A 126 12.694 4.286 -3.155 1.00 1.03 C ATOM 100 CD GLU A 126 13.019 5.023 -4.439 1.00 1.79 C ATOM 101 OE1 GLU A 126 14.215 5.162 -4.761 1.00 2.17 O ATOM 102 OE2 GLU A 126 12.082 5.467 -5.134 1.00 2.46 O ATOM 0 H GLU A 126 13.512 2.019 -1.189 1.00 0.14 H new ATOM 0 HA GLU A 126 10.887 2.760 -2.059 1.00 0.20 H new ATOM 0 HB2 GLU A 126 13.570 2.342 -3.355 1.00 0.30 H new ATOM 0 HB3 GLU A 126 12.134 2.586 -4.330 1.00 0.30 H new ATOM 0 HG2 GLU A 126 11.759 4.671 -2.747 1.00 1.03 H new ATOM 0 HG3 GLU A 126 13.471 4.490 -2.418 1.00 1.03 H new ATOM 109 N GLU A 127 11.698 -0.314 -2.239 1.00 0.18 N ATOM 110 CA GLU A 127 11.145 -1.631 -2.494 1.00 0.25 C ATOM 111 C GLU A 127 10.069 -1.914 -1.456 1.00 0.25 C ATOM 112 O GLU A 127 9.139 -2.691 -1.675 1.00 0.38 O ATOM 113 CB GLU A 127 12.237 -2.694 -2.396 1.00 0.29 C ATOM 114 CG GLU A 127 13.468 -2.408 -3.239 1.00 0.34 C ATOM 115 CD GLU A 127 14.426 -3.576 -3.256 1.00 1.09 C ATOM 116 OE1 GLU A 127 14.256 -4.479 -4.102 1.00 1.39 O ATOM 117 OE2 GLU A 127 15.354 -3.599 -2.429 1.00 2.11 O ATOM 0 H GLU A 127 12.512 -0.311 -1.624 1.00 0.18 H new ATOM 0 HA GLU A 127 10.721 -1.659 -3.498 1.00 0.25 H new ATOM 0 HB2 GLU A 127 12.540 -2.791 -1.353 1.00 0.29 H new ATOM 0 HB3 GLU A 127 11.820 -3.655 -2.698 1.00 0.29 H new ATOM 0 HG2 GLU A 127 13.163 -2.175 -4.259 1.00 0.34 H new ATOM 0 HG3 GLU A 127 13.978 -1.527 -2.849 1.00 0.34 H new ATOM 124 N ARG A 128 10.218 -1.240 -0.328 1.00 0.19 N ATOM 125 CA ARG A 128 9.369 -1.425 0.833 1.00 0.23 C ATOM 126 C ARG A 128 8.077 -0.633 0.682 1.00 0.29 C ATOM 127 O ARG A 128 6.984 -1.164 0.861 1.00 0.35 O ATOM 128 CB ARG A 128 10.131 -0.942 2.071 1.00 0.25 C ATOM 129 CG ARG A 128 9.666 -1.540 3.388 1.00 0.34 C ATOM 130 CD ARG A 128 8.230 -1.174 3.722 1.00 0.40 C ATOM 131 NE ARG A 128 7.872 -1.611 5.069 1.00 0.56 N ATOM 132 CZ ARG A 128 6.777 -1.231 5.724 1.00 0.62 C ATOM 133 NH1 ARG A 128 5.979 -0.298 5.220 1.00 0.86 N ATOM 134 NH2 ARG A 128 6.500 -1.769 6.904 1.00 0.74 N ATOM 0 H ARG A 128 10.945 -0.537 -0.193 1.00 0.19 H new ATOM 0 HA ARG A 128 9.112 -2.480 0.933 1.00 0.23 H new ATOM 0 HB2 ARG A 128 11.189 -1.170 1.939 1.00 0.25 H new ATOM 0 HB3 ARG A 128 10.044 0.143 2.132 1.00 0.25 H new ATOM 0 HG2 ARG A 128 9.759 -2.625 3.343 1.00 0.34 H new ATOM 0 HG3 ARG A 128 10.320 -1.197 4.190 1.00 0.34 H new ATOM 0 HD2 ARG A 128 8.099 -0.095 3.640 1.00 0.40 H new ATOM 0 HD3 ARG A 128 7.557 -1.633 2.997 1.00 0.40 H new ATOM 0 HE ARG A 128 8.507 -2.254 5.542 1.00 0.56 H new ATOM 0 HH11 ARG A 128 6.202 0.134 4.324 1.00 0.86 H new ATOM 0 HH12 ARG A 128 5.142 -0.013 5.729 1.00 0.86 H new ATOM 0 HH21 ARG A 128 7.124 -2.469 7.304 1.00 0.74 H new ATOM 0 HH22 ARG A 128 5.663 -1.482 7.411 1.00 0.74 H new ATOM 148 N VAL A 129 8.226 0.646 0.370 1.00 0.28 N ATOM 149 CA VAL A 129 7.097 1.555 0.231 1.00 0.35 C ATOM 150 C VAL A 129 6.047 0.991 -0.729 1.00 0.36 C ATOM 151 O VAL A 129 4.863 1.027 -0.436 1.00 0.40 O ATOM 152 CB VAL A 129 7.563 2.946 -0.249 1.00 0.39 C ATOM 153 CG1 VAL A 129 8.442 2.816 -1.477 1.00 0.35 C ATOM 154 CG2 VAL A 129 6.376 3.853 -0.533 1.00 0.47 C ATOM 0 H VAL A 129 9.133 1.083 0.206 1.00 0.28 H new ATOM 0 HA VAL A 129 6.640 1.662 1.215 1.00 0.35 H new ATOM 0 HB VAL A 129 8.148 3.401 0.550 1.00 0.39 H new ATOM 0 HG11 VAL A 129 8.762 3.806 -1.802 1.00 0.35 H new ATOM 0 HG12 VAL A 129 9.317 2.213 -1.236 1.00 0.35 H new ATOM 0 HG13 VAL A 129 7.880 2.335 -2.278 1.00 0.35 H new ATOM 0 HG21 VAL A 129 6.734 4.826 -0.869 1.00 0.47 H new ATOM 0 HG22 VAL A 129 5.755 3.407 -1.309 1.00 0.47 H new ATOM 0 HG23 VAL A 129 5.787 3.977 0.376 1.00 0.47 H new ATOM 164 N ARG A 130 6.497 0.441 -1.856 1.00 0.34 N ATOM 165 CA ARG A 130 5.607 -0.160 -2.848 1.00 0.37 C ATOM 166 C ARG A 130 4.805 -1.319 -2.264 1.00 0.34 C ATOM 167 O ARG A 130 3.706 -1.620 -2.729 1.00 0.36 O ATOM 168 CB ARG A 130 6.434 -0.655 -4.029 1.00 0.39 C ATOM 169 CG ARG A 130 7.145 0.453 -4.780 1.00 0.45 C ATOM 170 CD ARG A 130 6.166 1.310 -5.564 1.00 0.57 C ATOM 171 NE ARG A 130 5.327 0.514 -6.463 1.00 1.41 N ATOM 172 CZ ARG A 130 3.997 0.617 -6.527 1.00 2.02 C ATOM 173 NH1 ARG A 130 3.351 1.463 -5.734 1.00 1.78 N ATOM 174 NH2 ARG A 130 3.314 -0.130 -7.384 1.00 3.02 N ATOM 0 H ARG A 130 7.485 0.399 -2.106 1.00 0.34 H new ATOM 0 HA ARG A 130 4.899 0.602 -3.172 1.00 0.37 H new ATOM 0 HB2 ARG A 130 7.173 -1.371 -3.669 1.00 0.39 H new ATOM 0 HB3 ARG A 130 5.782 -1.190 -4.719 1.00 0.39 H new ATOM 0 HG2 ARG A 130 7.694 1.078 -4.075 1.00 0.45 H new ATOM 0 HG3 ARG A 130 7.878 0.020 -5.461 1.00 0.45 H new ATOM 0 HD2 ARG A 130 5.531 1.860 -4.870 1.00 0.57 H new ATOM 0 HD3 ARG A 130 6.718 2.049 -6.145 1.00 0.57 H new ATOM 0 HE ARG A 130 5.786 -0.159 -7.077 1.00 1.41 H new ATOM 0 HH11 ARG A 130 3.870 2.039 -5.071 1.00 1.78 H new ATOM 0 HH12 ARG A 130 2.335 1.537 -5.787 1.00 1.78 H new ATOM 0 HH21 ARG A 130 3.804 -0.784 -7.995 1.00 3.02 H new ATOM 0 HH22 ARG A 130 2.298 -0.051 -7.433 1.00 3.02 H new ATOM 188 N GLU A 131 5.348 -1.961 -1.240 1.00 0.30 N ATOM 189 CA GLU A 131 4.670 -3.081 -0.607 1.00 0.29 C ATOM 190 C GLU A 131 3.590 -2.532 0.308 1.00 0.28 C ATOM 191 O GLU A 131 2.438 -2.969 0.285 1.00 0.27 O ATOM 192 CB GLU A 131 5.664 -3.923 0.194 1.00 0.35 C ATOM 193 CG GLU A 131 5.109 -5.263 0.643 1.00 0.35 C ATOM 194 CD GLU A 131 4.850 -6.192 -0.522 1.00 1.06 C ATOM 195 OE1 GLU A 131 5.783 -6.915 -0.934 1.00 1.09 O ATOM 196 OE2 GLU A 131 3.705 -6.219 -1.021 1.00 1.96 O ATOM 0 H GLU A 131 6.253 -1.726 -0.831 1.00 0.30 H new ATOM 0 HA GLU A 131 4.224 -3.721 -1.368 1.00 0.29 H new ATOM 0 HB2 GLU A 131 6.553 -4.093 -0.413 1.00 0.35 H new ATOM 0 HB3 GLU A 131 5.980 -3.359 1.071 1.00 0.35 H new ATOM 0 HG2 GLU A 131 5.811 -5.733 1.332 1.00 0.35 H new ATOM 0 HG3 GLU A 131 4.181 -5.105 1.193 1.00 0.35 H new ATOM 203 N LEU A 132 3.999 -1.556 1.101 1.00 0.30 N ATOM 204 CA LEU A 132 3.097 -0.769 1.928 1.00 0.30 C ATOM 205 C LEU A 132 1.986 -0.177 1.068 1.00 0.27 C ATOM 206 O LEU A 132 0.814 -0.257 1.424 1.00 0.26 O ATOM 207 CB LEU A 132 3.931 0.325 2.631 1.00 0.33 C ATOM 208 CG LEU A 132 3.191 1.357 3.503 1.00 0.33 C ATOM 209 CD1 LEU A 132 2.606 2.475 2.652 1.00 0.29 C ATOM 210 CD2 LEU A 132 2.107 0.695 4.339 1.00 0.36 C ATOM 0 H LEU A 132 4.978 -1.284 1.190 1.00 0.30 H new ATOM 0 HA LEU A 132 2.616 -1.389 2.684 1.00 0.30 H new ATOM 0 HB2 LEU A 132 4.671 -0.172 3.259 1.00 0.33 H new ATOM 0 HB3 LEU A 132 4.480 0.870 1.863 1.00 0.33 H new ATOM 0 HG LEU A 132 3.921 1.796 4.184 1.00 0.33 H new ATOM 0 HD11 LEU A 132 2.090 3.189 3.294 1.00 0.29 H new ATOM 0 HD12 LEU A 132 3.408 2.983 2.117 1.00 0.29 H new ATOM 0 HD13 LEU A 132 1.900 2.055 1.935 1.00 0.29 H new ATOM 0 HD21 LEU A 132 1.603 1.449 4.944 1.00 0.36 H new ATOM 0 HD22 LEU A 132 1.383 0.214 3.681 1.00 0.36 H new ATOM 0 HD23 LEU A 132 2.557 -0.053 4.992 1.00 0.36 H new ATOM 222 N GLU A 133 2.365 0.378 -0.077 1.00 0.27 N ATOM 223 CA GLU A 133 1.418 0.972 -1.012 1.00 0.27 C ATOM 224 C GLU A 133 0.350 -0.023 -1.434 1.00 0.22 C ATOM 225 O GLU A 133 -0.796 0.348 -1.678 1.00 0.24 O ATOM 226 CB GLU A 133 2.151 1.508 -2.239 1.00 0.32 C ATOM 227 CG GLU A 133 2.932 2.778 -1.966 1.00 0.39 C ATOM 228 CD GLU A 133 3.467 3.406 -3.234 1.00 0.87 C ATOM 229 OE1 GLU A 133 4.547 2.995 -3.700 1.00 1.53 O ATOM 230 OE2 GLU A 133 2.795 4.303 -3.784 1.00 1.00 O ATOM 0 H GLU A 133 3.337 0.429 -0.383 1.00 0.27 H new ATOM 0 HA GLU A 133 0.922 1.798 -0.501 1.00 0.27 H new ATOM 0 HB2 GLU A 133 2.834 0.743 -2.608 1.00 0.32 H new ATOM 0 HB3 GLU A 133 1.427 1.699 -3.031 1.00 0.32 H new ATOM 0 HG2 GLU A 133 2.290 3.493 -1.452 1.00 0.39 H new ATOM 0 HG3 GLU A 133 3.762 2.555 -1.295 1.00 0.39 H new ATOM 237 N ALA A 134 0.726 -1.284 -1.507 1.00 0.22 N ATOM 238 CA ALA A 134 -0.216 -2.333 -1.856 1.00 0.21 C ATOM 239 C ALA A 134 -1.135 -2.638 -0.678 1.00 0.18 C ATOM 240 O ALA A 134 -2.328 -2.878 -0.859 1.00 0.21 O ATOM 241 CB ALA A 134 0.522 -3.586 -2.298 1.00 0.24 C ATOM 0 H ALA A 134 1.676 -1.609 -1.330 1.00 0.22 H new ATOM 0 HA ALA A 134 -0.828 -1.985 -2.688 1.00 0.21 H new ATOM 0 HB1 ALA A 134 -0.199 -4.361 -2.556 1.00 0.24 H new ATOM 0 HB2 ALA A 134 1.136 -3.358 -3.169 1.00 0.24 H new ATOM 0 HB3 ALA A 134 1.159 -3.938 -1.487 1.00 0.24 H new ATOM 247 N GLU A 135 -0.570 -2.590 0.527 1.00 0.17 N ATOM 248 CA GLU A 135 -1.314 -2.869 1.754 1.00 0.19 C ATOM 249 C GLU A 135 -2.447 -1.867 1.947 1.00 0.18 C ATOM 250 O GLU A 135 -3.551 -2.223 2.361 1.00 0.20 O ATOM 251 CB GLU A 135 -0.387 -2.804 2.968 1.00 0.25 C ATOM 252 CG GLU A 135 0.825 -3.714 2.868 1.00 0.34 C ATOM 253 CD GLU A 135 1.663 -3.713 4.131 1.00 1.27 C ATOM 254 OE1 GLU A 135 1.715 -4.752 4.820 1.00 1.45 O ATOM 255 OE2 GLU A 135 2.275 -2.670 4.445 1.00 2.19 O ATOM 0 H GLU A 135 0.411 -2.358 0.680 1.00 0.17 H new ATOM 0 HA GLU A 135 -1.733 -3.871 1.663 1.00 0.19 H new ATOM 0 HB2 GLU A 135 -0.047 -1.776 3.099 1.00 0.25 H new ATOM 0 HB3 GLU A 135 -0.954 -3.068 3.860 1.00 0.25 H new ATOM 0 HG2 GLU A 135 0.494 -4.731 2.657 1.00 0.34 H new ATOM 0 HG3 GLU A 135 1.442 -3.399 2.027 1.00 0.34 H new ATOM 262 N VAL A 136 -2.160 -0.613 1.641 1.00 0.18 N ATOM 263 CA VAL A 136 -3.116 0.465 1.839 1.00 0.20 C ATOM 264 C VAL A 136 -4.095 0.569 0.668 1.00 0.14 C ATOM 265 O VAL A 136 -5.299 0.706 0.873 1.00 0.13 O ATOM 266 CB VAL A 136 -2.394 1.819 2.076 1.00 0.27 C ATOM 267 CG1 VAL A 136 -1.124 1.916 1.247 1.00 0.28 C ATOM 268 CG2 VAL A 136 -3.308 2.994 1.765 1.00 0.31 C ATOM 0 H VAL A 136 -1.266 -0.314 1.252 1.00 0.18 H new ATOM 0 HA VAL A 136 -3.692 0.228 2.733 1.00 0.20 H new ATOM 0 HB VAL A 136 -2.125 1.861 3.131 1.00 0.27 H new ATOM 0 HG11 VAL A 136 -0.640 2.875 1.434 1.00 0.28 H new ATOM 0 HG12 VAL A 136 -0.447 1.108 1.523 1.00 0.28 H new ATOM 0 HG13 VAL A 136 -1.373 1.835 0.189 1.00 0.28 H new ATOM 0 HG21 VAL A 136 -2.773 3.927 1.941 1.00 0.31 H new ATOM 0 HG22 VAL A 136 -3.620 2.946 0.722 1.00 0.31 H new ATOM 0 HG23 VAL A 136 -4.186 2.952 2.409 1.00 0.31 H new ATOM 278 N ALA A 137 -3.589 0.475 -0.554 1.00 0.14 N ATOM 279 CA ALA A 137 -4.429 0.614 -1.743 1.00 0.16 C ATOM 280 C ALA A 137 -5.493 -0.479 -1.833 1.00 0.16 C ATOM 281 O ALA A 137 -6.546 -0.279 -2.441 1.00 0.21 O ATOM 282 CB ALA A 137 -3.581 0.621 -2.996 1.00 0.23 C ATOM 0 H ALA A 137 -2.603 0.303 -0.751 1.00 0.14 H new ATOM 0 HA ALA A 137 -4.948 1.568 -1.655 1.00 0.16 H new ATOM 0 HB1 ALA A 137 -4.224 0.725 -3.870 1.00 0.23 H new ATOM 0 HB2 ALA A 137 -2.882 1.457 -2.958 1.00 0.23 H new ATOM 0 HB3 ALA A 137 -3.025 -0.314 -3.064 1.00 0.23 H new ATOM 288 N GLU A 138 -5.240 -1.623 -1.206 1.00 0.14 N ATOM 289 CA GLU A 138 -6.209 -2.719 -1.225 1.00 0.20 C ATOM 290 C GLU A 138 -7.237 -2.478 -0.145 1.00 0.19 C ATOM 291 O GLU A 138 -8.355 -2.986 -0.188 1.00 0.26 O ATOM 292 CB GLU A 138 -5.531 -4.073 -0.996 1.00 0.26 C ATOM 293 CG GLU A 138 -4.839 -4.195 0.353 1.00 0.28 C ATOM 294 CD GLU A 138 -4.342 -5.597 0.627 1.00 0.37 C ATOM 295 OE1 GLU A 138 -4.704 -6.172 1.677 1.00 0.48 O ATOM 296 OE2 GLU A 138 -3.589 -6.135 -0.210 1.00 0.64 O ATOM 0 H GLU A 138 -4.385 -1.817 -0.684 1.00 0.14 H new ATOM 0 HA GLU A 138 -6.683 -2.746 -2.206 1.00 0.20 H new ATOM 0 HB2 GLU A 138 -6.278 -4.862 -1.083 1.00 0.26 H new ATOM 0 HB3 GLU A 138 -4.798 -4.240 -1.786 1.00 0.26 H new ATOM 0 HG2 GLU A 138 -3.999 -3.502 0.390 1.00 0.28 H new ATOM 0 HG3 GLU A 138 -5.532 -3.899 1.141 1.00 0.28 H new ATOM 303 N LEU A 139 -6.838 -1.668 0.810 1.00 0.15 N ATOM 304 CA LEU A 139 -7.653 -1.361 1.954 1.00 0.18 C ATOM 305 C LEU A 139 -8.710 -0.326 1.571 1.00 0.16 C ATOM 306 O LEU A 139 -9.819 -0.338 2.095 1.00 0.20 O ATOM 307 CB LEU A 139 -6.749 -0.843 3.070 1.00 0.21 C ATOM 308 CG LEU A 139 -7.141 -1.243 4.493 1.00 0.30 C ATOM 309 CD1 LEU A 139 -8.568 -0.818 4.811 1.00 0.33 C ATOM 310 CD2 LEU A 139 -6.972 -2.746 4.670 1.00 0.34 C ATOM 0 H LEU A 139 -5.931 -1.202 0.810 1.00 0.15 H new ATOM 0 HA LEU A 139 -8.172 -2.253 2.304 1.00 0.18 H new ATOM 0 HB2 LEU A 139 -5.735 -1.195 2.882 1.00 0.21 H new ATOM 0 HB3 LEU A 139 -6.724 0.245 3.014 1.00 0.21 H new ATOM 0 HG LEU A 139 -6.483 -0.728 5.192 1.00 0.30 H new ATOM 0 HD11 LEU A 139 -8.818 -1.116 5.829 1.00 0.33 H new ATOM 0 HD12 LEU A 139 -8.654 0.265 4.718 1.00 0.33 H new ATOM 0 HD13 LEU A 139 -9.255 -1.298 4.114 1.00 0.33 H new ATOM 0 HD21 LEU A 139 -7.252 -3.027 5.685 1.00 0.34 H new ATOM 0 HD22 LEU A 139 -7.611 -3.270 3.959 1.00 0.34 H new ATOM 0 HD23 LEU A 139 -5.932 -3.019 4.492 1.00 0.34 H new ATOM 322 N ARG A 140 -8.368 0.553 0.628 1.00 0.13 N ATOM 323 CA ARG A 140 -9.317 1.558 0.142 1.00 0.14 C ATOM 324 C ARG A 140 -10.527 0.857 -0.442 1.00 0.16 C ATOM 325 O ARG A 140 -11.665 1.298 -0.292 1.00 0.18 O ATOM 326 CB ARG A 140 -8.703 2.432 -0.960 1.00 0.16 C ATOM 327 CG ARG A 140 -7.207 2.634 -0.856 1.00 0.18 C ATOM 328 CD ARG A 140 -6.813 3.240 0.469 1.00 0.20 C ATOM 329 NE ARG A 140 -7.318 4.600 0.628 1.00 0.28 N ATOM 330 CZ ARG A 140 -7.119 5.345 1.713 1.00 0.33 C ATOM 331 NH1 ARG A 140 -6.455 4.849 2.748 1.00 0.33 N ATOM 332 NH2 ARG A 140 -7.593 6.584 1.768 1.00 0.43 N ATOM 0 H ARG A 140 -7.449 0.591 0.188 1.00 0.13 H new ATOM 0 HA ARG A 140 -9.590 2.191 0.986 1.00 0.14 H new ATOM 0 HB2 ARG A 140 -8.927 1.982 -1.927 1.00 0.16 H new ATOM 0 HB3 ARG A 140 -9.188 3.408 -0.942 1.00 0.16 H new ATOM 0 HG2 ARG A 140 -6.702 1.677 -0.982 1.00 0.18 H new ATOM 0 HG3 ARG A 140 -6.871 3.281 -1.666 1.00 0.18 H new ATOM 0 HD2 ARG A 140 -7.193 2.617 1.278 1.00 0.20 H new ATOM 0 HD3 ARG A 140 -5.726 3.246 0.555 1.00 0.20 H new ATOM 0 HE ARG A 140 -7.856 5.004 -0.139 1.00 0.28 H new ATOM 0 HH11 ARG A 140 -6.096 3.895 2.714 1.00 0.33 H new ATOM 0 HH12 ARG A 140 -6.304 5.421 3.579 1.00 0.33 H new ATOM 0 HH21 ARG A 140 -8.111 6.967 0.978 1.00 0.43 H new ATOM 0 HH22 ARG A 140 -7.439 7.152 2.601 1.00 0.43 H new ATOM 346 N ARG A 141 -10.240 -0.255 -1.098 1.00 0.18 N ATOM 347 CA ARG A 141 -11.250 -1.082 -1.740 1.00 0.24 C ATOM 348 C ARG A 141 -12.242 -1.620 -0.716 1.00 0.26 C ATOM 349 O ARG A 141 -13.399 -1.894 -1.030 1.00 0.32 O ATOM 350 CB ARG A 141 -10.556 -2.229 -2.462 1.00 0.30 C ATOM 351 CG ARG A 141 -9.488 -1.745 -3.417 1.00 0.35 C ATOM 352 CD ARG A 141 -8.733 -2.895 -4.039 1.00 1.03 C ATOM 353 NE ARG A 141 -7.616 -2.424 -4.856 1.00 1.09 N ATOM 354 CZ ARG A 141 -6.473 -3.085 -5.013 1.00 1.95 C ATOM 355 NH1 ARG A 141 -6.305 -4.274 -4.450 1.00 2.86 N ATOM 356 NH2 ARG A 141 -5.500 -2.557 -5.742 1.00 1.95 N ATOM 0 H ARG A 141 -9.291 -0.613 -1.201 1.00 0.18 H new ATOM 0 HA ARG A 141 -11.809 -0.480 -2.456 1.00 0.24 H new ATOM 0 HB2 ARG A 141 -10.107 -2.899 -1.728 1.00 0.30 H new ATOM 0 HB3 ARG A 141 -11.296 -2.809 -3.013 1.00 0.30 H new ATOM 0 HG2 ARG A 141 -9.947 -1.144 -4.202 1.00 0.35 H new ATOM 0 HG3 ARG A 141 -8.791 -1.097 -2.886 1.00 0.35 H new ATOM 0 HD2 ARG A 141 -8.359 -3.553 -3.254 1.00 1.03 H new ATOM 0 HD3 ARG A 141 -9.411 -3.486 -4.654 1.00 1.03 H new ATOM 0 HE ARG A 141 -7.720 -1.530 -5.337 1.00 1.09 H new ATOM 0 HH11 ARG A 141 -7.054 -4.685 -3.894 1.00 2.86 H new ATOM 0 HH12 ARG A 141 -5.426 -4.777 -4.573 1.00 2.86 H new ATOM 0 HH21 ARG A 141 -5.629 -1.645 -6.181 1.00 1.95 H new ATOM 0 HH22 ARG A 141 -4.622 -3.062 -5.864 1.00 1.95 H new ATOM 370 N GLN A 142 -11.773 -1.756 0.512 1.00 0.25 N ATOM 371 CA GLN A 142 -12.595 -2.252 1.604 1.00 0.29 C ATOM 372 C GLN A 142 -13.294 -1.092 2.306 1.00 0.26 C ATOM 373 O GLN A 142 -14.394 -1.241 2.847 1.00 0.34 O ATOM 374 CB GLN A 142 -11.717 -3.015 2.586 1.00 0.34 C ATOM 375 CG GLN A 142 -10.914 -4.114 1.917 1.00 0.39 C ATOM 376 CD GLN A 142 -9.781 -4.620 2.773 1.00 0.43 C ATOM 377 OE1 GLN A 142 -9.874 -4.649 4.001 1.00 0.47 O ATOM 378 NE2 GLN A 142 -8.692 -5.000 2.129 1.00 0.43 N ATOM 0 H GLN A 142 -10.816 -1.527 0.781 1.00 0.25 H new ATOM 0 HA GLN A 142 -13.358 -2.922 1.209 1.00 0.29 H new ATOM 0 HB2 GLN A 142 -11.036 -2.319 3.076 1.00 0.34 H new ATOM 0 HB3 GLN A 142 -12.343 -3.450 3.365 1.00 0.34 H new ATOM 0 HG2 GLN A 142 -11.577 -4.944 1.674 1.00 0.39 H new ATOM 0 HG3 GLN A 142 -10.512 -3.741 0.975 1.00 0.39 H new ATOM 0 HE21 GLN A 142 -8.661 -4.958 1.110 1.00 0.43 H new ATOM 0 HE22 GLN A 142 -7.882 -5.335 2.650 1.00 0.43 H new ATOM 387 N GLN A 143 -12.637 0.063 2.291 1.00 0.25 N ATOM 388 CA GLN A 143 -13.188 1.281 2.867 1.00 0.25 C ATOM 389 C GLN A 143 -14.404 1.743 2.078 1.00 0.27 C ATOM 390 O GLN A 143 -15.470 1.984 2.642 1.00 0.40 O ATOM 391 CB GLN A 143 -12.136 2.390 2.873 1.00 0.24 C ATOM 392 CG GLN A 143 -10.971 2.135 3.810 1.00 0.29 C ATOM 393 CD GLN A 143 -9.973 3.275 3.813 1.00 0.30 C ATOM 394 OE1 GLN A 143 -10.328 4.430 3.583 1.00 0.35 O ATOM 395 NE2 GLN A 143 -8.720 2.960 4.074 1.00 0.32 N ATOM 0 H GLN A 143 -11.711 0.179 1.880 1.00 0.25 H new ATOM 0 HA GLN A 143 -13.489 1.064 3.892 1.00 0.25 H new ATOM 0 HB2 GLN A 143 -11.753 2.518 1.861 1.00 0.24 H new ATOM 0 HB3 GLN A 143 -12.615 3.328 3.153 1.00 0.24 H new ATOM 0 HG2 GLN A 143 -11.348 1.983 4.821 1.00 0.29 H new ATOM 0 HG3 GLN A 143 -10.466 1.215 3.516 1.00 0.29 H new ATOM 0 HE21 GLN A 143 -8.466 1.990 4.260 1.00 0.32 H new ATOM 0 HE22 GLN A 143 -8.004 3.687 4.090 1.00 0.32 H new ATOM 404 N GLY A 144 -14.236 1.859 0.772 1.00 0.43 N ATOM 405 CA GLY A 144 -15.318 2.300 -0.077 1.00 0.49 C ATOM 406 C GLY A 144 -14.840 2.670 -1.462 1.00 1.09 C ATOM 407 O GLY A 144 -13.785 3.288 -1.621 1.00 2.01 O ATOM 0 H GLY A 144 -13.365 1.654 0.283 1.00 0.43 H new ATOM 0 HA2 GLY A 144 -16.065 1.510 -0.151 1.00 0.49 H new ATOM 0 HA3 GLY A 144 -15.808 3.160 0.379 1.00 0.49 H new ATOM 411 N GLN A 145 -15.610 2.282 -2.465 1.00 1.69 N ATOM 412 CA GLN A 145 -15.277 2.568 -3.852 1.00 2.65 C ATOM 413 C GLN A 145 -16.487 3.132 -4.586 1.00 3.57 C ATOM 414 O GLN A 145 -16.597 3.001 -5.809 1.00 4.44 O ATOM 415 CB GLN A 145 -14.781 1.299 -4.551 1.00 3.33 C ATOM 416 CG GLN A 145 -13.380 0.876 -4.136 1.00 3.56 C ATOM 417 CD GLN A 145 -12.316 1.876 -4.558 1.00 4.55 C ATOM 418 OE1 GLN A 145 -11.299 2.042 -3.884 1.00 5.06 O ATOM 419 NE2 GLN A 145 -12.534 2.541 -5.684 1.00 5.20 N ATOM 0 H GLN A 145 -16.479 1.763 -2.343 1.00 1.69 H new ATOM 0 HA GLN A 145 -14.482 3.313 -3.869 1.00 2.65 H new ATOM 0 HB2 GLN A 145 -15.474 0.485 -4.339 1.00 3.33 H new ATOM 0 HB3 GLN A 145 -14.797 1.459 -5.629 1.00 3.33 H new ATOM 0 HG2 GLN A 145 -13.348 0.753 -3.053 1.00 3.56 H new ATOM 0 HG3 GLN A 145 -13.154 -0.096 -4.574 1.00 3.56 H new ATOM 0 HE21 GLN A 145 -13.389 2.377 -6.216 1.00 5.20 H new ATOM 0 HE22 GLN A 145 -11.847 3.217 -6.018 1.00 5.20 H new ATOM 428 N ALA A 146 -17.377 3.767 -3.820 1.00 3.76 N ATOM 429 CA ALA A 146 -18.637 4.313 -4.329 1.00 5.03 C ATOM 430 C ALA A 146 -19.592 3.197 -4.749 1.00 5.70 C ATOM 431 O ALA A 146 -20.558 2.904 -4.047 1.00 6.34 O ATOM 432 CB ALA A 146 -18.394 5.291 -5.472 1.00 5.58 C ATOM 0 H ALA A 146 -17.242 3.918 -2.820 1.00 3.76 H new ATOM 0 HA ALA A 146 -19.110 4.866 -3.517 1.00 5.03 H new ATOM 0 HB1 ALA A 146 -19.348 5.679 -5.828 1.00 5.58 H new ATOM 0 HB2 ALA A 146 -17.776 6.116 -5.119 1.00 5.58 H new ATOM 0 HB3 ALA A 146 -17.884 4.778 -6.287 1.00 5.58 H new ATOM 438 N LYS A 147 -19.310 2.571 -5.883 1.00 5.87 N ATOM 439 CA LYS A 147 -20.113 1.458 -6.370 1.00 6.79 C ATOM 440 C LYS A 147 -19.212 0.391 -6.971 1.00 7.23 C ATOM 441 O LYS A 147 -18.208 0.707 -7.611 1.00 7.60 O ATOM 442 CB LYS A 147 -21.135 1.920 -7.416 1.00 7.57 C ATOM 443 CG LYS A 147 -22.210 2.844 -6.863 1.00 8.49 C ATOM 444 CD LYS A 147 -23.325 3.081 -7.870 1.00 9.32 C ATOM 445 CE LYS A 147 -24.067 1.793 -8.195 1.00 9.78 C ATOM 446 NZ LYS A 147 -25.240 2.027 -9.077 1.00 10.43 N ATOM 0 H LYS A 147 -18.526 2.817 -6.487 1.00 5.87 H new ATOM 0 HA LYS A 147 -20.658 1.043 -5.522 1.00 6.79 H new ATOM 0 HB2 LYS A 147 -20.609 2.432 -8.222 1.00 7.57 H new ATOM 0 HB3 LYS A 147 -21.613 1.044 -7.854 1.00 7.57 H new ATOM 0 HG2 LYS A 147 -22.628 2.412 -5.954 1.00 8.49 H new ATOM 0 HG3 LYS A 147 -21.762 3.798 -6.586 1.00 8.49 H new ATOM 0 HD2 LYS A 147 -24.026 3.815 -7.472 1.00 9.32 H new ATOM 0 HD3 LYS A 147 -22.907 3.502 -8.785 1.00 9.32 H new ATOM 0 HE2 LYS A 147 -23.384 1.095 -8.679 1.00 9.78 H new ATOM 0 HE3 LYS A 147 -24.399 1.324 -7.269 1.00 9.78 H new ATOM 0 HZ1 LYS A 147 -25.714 1.122 -9.271 1.00 10.43 H new ATOM 0 HZ2 LYS A 147 -25.906 2.672 -8.606 1.00 10.43 H new ATOM 0 HZ3 LYS A 147 -24.922 2.451 -9.972 1.00 10.43 H new ATOM 460 N HIS A 148 -19.569 -0.863 -6.761 1.00 7.52 N ATOM 461 CA HIS A 148 -18.775 -1.974 -7.262 1.00 8.27 C ATOM 462 C HIS A 148 -19.379 -2.517 -8.545 1.00 9.37 C ATOM 463 O HIS A 148 -20.474 -3.107 -8.482 1.00 9.96 O ATOM 464 CB HIS A 148 -18.668 -3.081 -6.213 1.00 8.32 C ATOM 465 CG HIS A 148 -17.854 -2.691 -5.019 1.00 8.56 C ATOM 466 ND1 HIS A 148 -16.503 -2.941 -4.914 1.00 8.71 N ATOM 467 CD2 HIS A 148 -18.205 -2.052 -3.880 1.00 8.95 C ATOM 468 CE1 HIS A 148 -16.060 -2.473 -3.764 1.00 9.19 C ATOM 469 NE2 HIS A 148 -17.074 -1.929 -3.117 1.00 9.33 N ATOM 470 OXT HIS A 148 -18.760 -2.340 -9.616 1.00 9.82 O ATOM 0 H HIS A 148 -20.405 -1.140 -6.246 1.00 7.52 H new ATOM 0 HA HIS A 148 -17.771 -1.609 -7.475 1.00 8.27 H new ATOM 0 HB2 HIS A 148 -19.670 -3.359 -5.886 1.00 8.32 H new ATOM 0 HB3 HIS A 148 -18.226 -3.965 -6.672 1.00 8.32 H new ATOM 0 HD2 HIS A 148 -19.194 -1.703 -3.620 1.00 8.95 H new ATOM 0 HE1 HIS A 148 -15.041 -2.526 -3.411 1.00 9.19 H new ATOM 0 HE2 HIS A 148 -17.024 -1.489 -2.198 1.00 9.33 H new TER 479 HIS A 148