USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=2 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= -0.0662 USER MOD Single : A 122 GLN : amide:sc= 0 K(o=0,f=-0.62) USER MOD Single : A 142 GLN : amide:sc=-0.00914 X(o=-0.0091,f=-0.15) USER MOD Single : A 143 GLN :FLIP amide:sc= -0.686 F(o=-1.6,f=-0.69) USER MOD Single : A 145 GLN : amide:sc= 0.45 K(o=0.45,f=-0.34) 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 22.653 2.053 -1.803 1.00 1.13 C HETATM 2 O ACE A 119 23.585 2.855 -1.762 1.00 1.62 O HETATM 3 CH3 ACE A 119 22.664 0.894 -2.763 1.00 1.14 C HETATM 0 H1 ACE A 119 22.615 -0.041 -2.205 1.00 1.14 H new HETATM 0 H2 ACE A 119 21.804 0.965 -3.429 1.00 1.14 H new HETATM 0 H3 ACE A 119 23.581 0.918 -3.352 1.00 1.14 H new ATOM 7 N THR A 120 21.594 2.135 -1.018 1.00 0.85 N ATOM 8 CA THR A 120 21.427 3.181 -0.029 1.00 0.78 C ATOM 9 C THR A 120 20.170 2.898 0.784 1.00 0.62 C ATOM 10 O THR A 120 19.378 2.040 0.402 1.00 0.55 O ATOM 11 CB THR A 120 21.322 4.578 -0.688 1.00 0.85 C ATOM 12 OG1 THR A 120 21.294 5.604 0.312 1.00 0.83 O ATOM 13 CG2 THR A 120 20.079 4.681 -1.563 1.00 0.83 C ATOM 0 H THR A 120 20.820 1.471 -1.050 1.00 0.85 H new ATOM 0 HA THR A 120 22.304 3.187 0.619 1.00 0.78 H new ATOM 0 HB THR A 120 22.202 4.714 -1.317 1.00 0.85 H new ATOM 0 HG1 THR A 120 21.229 6.481 -0.121 1.00 0.83 H new ATOM 0 HG21 THR A 120 20.032 5.673 -2.013 1.00 0.83 H new ATOM 0 HG22 THR A 120 20.124 3.928 -2.350 1.00 0.83 H new ATOM 0 HG23 THR A 120 19.190 4.516 -0.954 1.00 0.83 H new ATOM 21 N ALA A 121 19.986 3.601 1.890 1.00 0.60 N ATOM 22 CA ALA A 121 18.827 3.380 2.747 1.00 0.51 C ATOM 23 C ALA A 121 17.531 3.474 1.950 1.00 0.42 C ATOM 24 O ALA A 121 16.665 2.601 2.036 1.00 0.37 O ATOM 25 CB ALA A 121 18.820 4.385 3.885 1.00 0.56 C ATOM 0 H ALA A 121 20.622 4.329 2.217 1.00 0.60 H new ATOM 0 HA ALA A 121 18.896 2.374 3.162 1.00 0.51 H new ATOM 0 HB1 ALA A 121 17.950 4.211 4.519 1.00 0.56 H new ATOM 0 HB2 ALA A 121 19.729 4.271 4.476 1.00 0.56 H new ATOM 0 HB3 ALA A 121 18.776 5.395 3.478 1.00 0.56 H new ATOM 31 N GLN A 122 17.423 4.510 1.134 1.00 0.43 N ATOM 32 CA GLN A 122 16.207 4.749 0.377 1.00 0.39 C ATOM 33 C GLN A 122 16.183 3.980 -0.942 1.00 0.41 C ATOM 34 O GLN A 122 15.448 4.343 -1.854 1.00 0.52 O ATOM 35 CB GLN A 122 16.021 6.244 0.115 1.00 0.43 C ATOM 36 CG GLN A 122 15.808 7.058 1.378 1.00 0.48 C ATOM 37 CD GLN A 122 15.629 8.537 1.096 1.00 0.90 C ATOM 38 OE1 GLN A 122 15.108 8.922 0.049 1.00 1.45 O ATOM 39 NE2 GLN A 122 16.057 9.376 2.022 1.00 1.49 N ATOM 0 H GLN A 122 18.161 5.197 0.980 1.00 0.43 H new ATOM 0 HA GLN A 122 15.379 4.383 0.985 1.00 0.39 H new ATOM 0 HB2 GLN A 122 16.897 6.625 -0.410 1.00 0.43 H new ATOM 0 HB3 GLN A 122 15.167 6.385 -0.547 1.00 0.43 H new ATOM 0 HG2 GLN A 122 14.930 6.683 1.903 1.00 0.48 H new ATOM 0 HG3 GLN A 122 16.660 6.919 2.043 1.00 0.48 H new ATOM 0 HE21 GLN A 122 16.483 9.018 2.877 1.00 1.49 H new ATOM 0 HE22 GLN A 122 15.961 10.382 1.882 1.00 1.49 H new ATOM 48 N VAL A 123 16.988 2.936 -1.068 1.00 0.41 N ATOM 49 CA VAL A 123 16.889 2.083 -2.245 1.00 0.46 C ATOM 50 C VAL A 123 15.926 0.931 -1.976 1.00 0.37 C ATOM 51 O VAL A 123 15.047 0.641 -2.783 1.00 0.40 O ATOM 52 CB VAL A 123 18.259 1.538 -2.739 1.00 0.60 C ATOM 53 CG1 VAL A 123 18.742 0.349 -1.925 1.00 0.59 C ATOM 54 CG2 VAL A 123 18.175 1.167 -4.205 1.00 0.71 C ATOM 0 H VAL A 123 17.700 2.663 -0.390 1.00 0.41 H new ATOM 0 HA VAL A 123 16.506 2.711 -3.049 1.00 0.46 H new ATOM 0 HB VAL A 123 18.989 2.336 -2.604 1.00 0.60 H new ATOM 0 HG11 VAL A 123 19.702 0.009 -2.313 1.00 0.59 H new ATOM 0 HG12 VAL A 123 18.856 0.644 -0.882 1.00 0.59 H new ATOM 0 HG13 VAL A 123 18.015 -0.460 -1.996 1.00 0.59 H new ATOM 0 HG21 VAL A 123 19.140 0.787 -4.540 1.00 0.71 H new ATOM 0 HG22 VAL A 123 17.414 0.399 -4.343 1.00 0.71 H new ATOM 0 HG23 VAL A 123 17.910 2.049 -4.789 1.00 0.71 H new ATOM 64 N PHE A 124 16.070 0.310 -0.811 1.00 0.31 N ATOM 65 CA PHE A 124 15.256 -0.837 -0.458 1.00 0.27 C ATOM 66 C PHE A 124 13.995 -0.396 0.260 1.00 0.17 C ATOM 67 O PHE A 124 13.019 -1.137 0.325 1.00 0.18 O ATOM 68 CB PHE A 124 16.056 -1.830 0.386 1.00 0.37 C ATOM 69 CG PHE A 124 16.826 -1.200 1.507 1.00 0.41 C ATOM 70 CD1 PHE A 124 18.155 -0.841 1.337 1.00 0.52 C ATOM 71 CD2 PHE A 124 16.228 -0.986 2.736 1.00 0.41 C ATOM 72 CE1 PHE A 124 18.870 -0.278 2.377 1.00 0.58 C ATOM 73 CE2 PHE A 124 16.937 -0.419 3.775 1.00 0.50 C ATOM 74 CZ PHE A 124 18.260 -0.068 3.596 1.00 0.57 C ATOM 0 H PHE A 124 16.745 0.585 -0.097 1.00 0.31 H new ATOM 0 HA PHE A 124 14.959 -1.345 -1.376 1.00 0.27 H new ATOM 0 HB2 PHE A 124 15.373 -2.571 0.801 1.00 0.37 H new ATOM 0 HB3 PHE A 124 16.751 -2.364 -0.262 1.00 0.37 H new ATOM 0 HD1 PHE A 124 18.635 -1.003 0.383 1.00 0.52 H new ATOM 0 HD2 PHE A 124 15.195 -1.266 2.884 1.00 0.41 H new ATOM 0 HE1 PHE A 124 19.905 -0.003 2.235 1.00 0.58 H new ATOM 0 HE2 PHE A 124 16.457 -0.250 4.728 1.00 0.50 H new ATOM 0 HZ PHE A 124 18.817 0.371 4.410 1.00 0.57 H new ATOM 84 N ALA A 125 14.009 0.817 0.796 1.00 0.16 N ATOM 85 CA ALA A 125 12.791 1.410 1.322 1.00 0.17 C ATOM 86 C ALA A 125 11.819 1.635 0.189 1.00 0.15 C ATOM 87 O ALA A 125 10.615 1.490 0.347 1.00 0.20 O ATOM 88 CB ALA A 125 13.070 2.726 1.997 1.00 0.24 C ATOM 0 H ALA A 125 14.840 1.402 0.877 1.00 0.16 H new ATOM 0 HA ALA A 125 12.369 0.727 2.059 1.00 0.17 H new ATOM 0 HB1 ALA A 125 12.139 3.143 2.379 1.00 0.24 H new ATOM 0 HB2 ALA A 125 13.764 2.571 2.823 1.00 0.24 H new ATOM 0 HB3 ALA A 125 13.509 3.418 1.278 1.00 0.24 H new ATOM 94 N GLU A 126 12.369 1.985 -0.961 1.00 0.14 N ATOM 95 CA GLU A 126 11.587 2.184 -2.162 1.00 0.20 C ATOM 96 C GLU A 126 11.098 0.851 -2.718 1.00 0.20 C ATOM 97 O GLU A 126 10.257 0.807 -3.610 1.00 0.26 O ATOM 98 CB GLU A 126 12.422 2.939 -3.172 1.00 0.30 C ATOM 99 CG GLU A 126 12.617 4.395 -2.794 1.00 1.03 C ATOM 100 CD GLU A 126 11.347 5.209 -2.919 1.00 1.79 C ATOM 101 OE1 GLU A 126 10.976 5.565 -4.053 1.00 2.17 O ATOM 102 OE2 GLU A 126 10.719 5.507 -1.879 1.00 2.46 O ATOM 0 H GLU A 126 13.370 2.138 -1.085 1.00 0.14 H new ATOM 0 HA GLU A 126 10.700 2.773 -1.929 1.00 0.20 H new ATOM 0 HB2 GLU A 126 13.396 2.458 -3.266 1.00 0.30 H new ATOM 0 HB3 GLU A 126 11.943 2.882 -4.149 1.00 0.30 H new ATOM 0 HG2 GLU A 126 12.981 4.454 -1.768 1.00 1.03 H new ATOM 0 HG3 GLU A 126 13.387 4.831 -3.431 1.00 1.03 H new ATOM 109 N GLU A 127 11.638 -0.232 -2.178 1.00 0.18 N ATOM 110 CA GLU A 127 11.129 -1.563 -2.445 1.00 0.25 C ATOM 111 C GLU A 127 10.036 -1.878 -1.431 1.00 0.25 C ATOM 112 O GLU A 127 8.983 -2.432 -1.761 1.00 0.38 O ATOM 113 CB GLU A 127 12.260 -2.583 -2.326 1.00 0.29 C ATOM 114 CG GLU A 127 13.403 -2.374 -3.310 1.00 0.34 C ATOM 115 CD GLU A 127 12.955 -2.520 -4.748 1.00 1.09 C ATOM 116 OE1 GLU A 127 12.784 -3.671 -5.206 1.00 1.39 O ATOM 117 OE2 GLU A 127 12.775 -1.490 -5.430 1.00 2.11 O ATOM 0 H GLU A 127 12.438 -0.210 -1.545 1.00 0.18 H new ATOM 0 HA GLU A 127 10.722 -1.611 -3.455 1.00 0.25 H new ATOM 0 HB2 GLU A 127 12.659 -2.548 -1.312 1.00 0.29 H new ATOM 0 HB3 GLU A 127 11.849 -3.582 -2.473 1.00 0.29 H new ATOM 0 HG2 GLU A 127 13.829 -1.382 -3.163 1.00 0.34 H new ATOM 0 HG3 GLU A 127 14.194 -3.095 -3.103 1.00 0.34 H new ATOM 124 N ARG A 128 10.313 -1.489 -0.195 1.00 0.19 N ATOM 125 CA ARG A 128 9.401 -1.665 0.926 1.00 0.23 C ATOM 126 C ARG A 128 8.091 -0.924 0.674 1.00 0.29 C ATOM 127 O ARG A 128 7.010 -1.517 0.709 1.00 0.35 O ATOM 128 CB ARG A 128 10.061 -1.106 2.197 1.00 0.25 C ATOM 129 CG ARG A 128 9.517 -1.669 3.513 1.00 0.34 C ATOM 130 CD ARG A 128 8.014 -1.469 3.652 1.00 0.40 C ATOM 131 NE ARG A 128 7.513 -1.865 4.967 1.00 0.56 N ATOM 132 CZ ARG A 128 6.288 -2.353 5.176 1.00 0.62 C ATOM 133 NH1 ARG A 128 5.473 -2.567 4.149 1.00 0.86 N ATOM 134 NH2 ARG A 128 5.890 -2.647 6.409 1.00 0.74 N ATOM 0 H ARG A 128 11.190 -1.036 0.061 1.00 0.19 H new ATOM 0 HA ARG A 128 9.185 -2.727 1.045 1.00 0.23 H new ATOM 0 HB2 ARG A 128 11.132 -1.305 2.150 1.00 0.25 H new ATOM 0 HB3 ARG A 128 9.939 -0.023 2.205 1.00 0.25 H new ATOM 0 HG2 ARG A 128 9.746 -2.733 3.572 1.00 0.34 H new ATOM 0 HG3 ARG A 128 10.024 -1.187 4.349 1.00 0.34 H new ATOM 0 HD2 ARG A 128 7.773 -0.421 3.476 1.00 0.40 H new ATOM 0 HD3 ARG A 128 7.502 -2.047 2.883 1.00 0.40 H new ATOM 0 HE ARG A 128 8.134 -1.763 5.770 1.00 0.56 H new ATOM 0 HH11 ARG A 128 5.783 -2.358 3.200 1.00 0.86 H new ATOM 0 HH12 ARG A 128 4.537 -2.940 4.310 1.00 0.86 H new ATOM 0 HH21 ARG A 128 6.521 -2.500 7.197 1.00 0.74 H new ATOM 0 HH22 ARG A 128 4.954 -3.020 6.567 1.00 0.74 H new ATOM 148 N VAL A 129 8.208 0.376 0.437 1.00 0.28 N ATOM 149 CA VAL A 129 7.061 1.262 0.313 1.00 0.35 C ATOM 150 C VAL A 129 6.024 0.731 -0.677 1.00 0.36 C ATOM 151 O VAL A 129 4.840 0.755 -0.393 1.00 0.40 O ATOM 152 CB VAL A 129 7.494 2.677 -0.111 1.00 0.39 C ATOM 153 CG1 VAL A 129 8.329 2.621 -1.376 1.00 0.35 C ATOM 154 CG2 VAL A 129 6.284 3.569 -0.308 1.00 0.47 C ATOM 0 H VAL A 129 9.106 0.846 0.325 1.00 0.28 H new ATOM 0 HA VAL A 129 6.600 1.306 1.300 1.00 0.35 H new ATOM 0 HB VAL A 129 8.105 3.102 0.685 1.00 0.39 H new ATOM 0 HG11 VAL A 129 8.626 3.630 -1.661 1.00 0.35 H new ATOM 0 HG12 VAL A 129 9.219 2.017 -1.198 1.00 0.35 H new ATOM 0 HG13 VAL A 129 7.743 2.175 -2.179 1.00 0.35 H new ATOM 0 HG21 VAL A 129 6.611 4.565 -0.607 1.00 0.47 H new ATOM 0 HG22 VAL A 129 5.644 3.148 -1.084 1.00 0.47 H new ATOM 0 HG23 VAL A 129 5.725 3.636 0.626 1.00 0.47 H new ATOM 164 N ARG A 130 6.478 0.240 -1.824 1.00 0.34 N ATOM 165 CA ARG A 130 5.582 -0.258 -2.869 1.00 0.37 C ATOM 166 C ARG A 130 4.735 -1.426 -2.370 1.00 0.34 C ATOM 167 O ARG A 130 3.609 -1.627 -2.827 1.00 0.36 O ATOM 168 CB ARG A 130 6.398 -0.708 -4.076 1.00 0.39 C ATOM 169 CG ARG A 130 7.450 0.294 -4.508 1.00 0.45 C ATOM 170 CD ARG A 130 6.844 1.620 -4.926 1.00 0.57 C ATOM 171 NE ARG A 130 7.869 2.564 -5.367 1.00 1.41 N ATOM 172 CZ ARG A 130 7.697 3.880 -5.439 1.00 2.02 C ATOM 173 NH1 ARG A 130 6.559 4.431 -5.035 1.00 1.78 N ATOM 174 NH2 ARG A 130 8.678 4.648 -5.893 1.00 3.02 N ATOM 0 H ARG A 130 7.469 0.175 -2.058 1.00 0.34 H new ATOM 0 HA ARG A 130 4.913 0.555 -3.150 1.00 0.37 H new ATOM 0 HB2 ARG A 130 6.885 -1.655 -3.842 1.00 0.39 H new ATOM 0 HB3 ARG A 130 5.723 -0.895 -4.911 1.00 0.39 H new ATOM 0 HG2 ARG A 130 8.150 0.459 -3.689 1.00 0.45 H new ATOM 0 HG3 ARG A 130 8.023 -0.119 -5.338 1.00 0.45 H new ATOM 0 HD2 ARG A 130 6.129 1.456 -5.732 1.00 0.57 H new ATOM 0 HD3 ARG A 130 6.290 2.047 -4.090 1.00 0.57 H new ATOM 0 HE ARG A 130 8.777 2.188 -5.638 1.00 1.41 H new ATOM 0 HH11 ARG A 130 5.811 3.844 -4.667 1.00 1.78 H new ATOM 0 HH12 ARG A 130 6.433 5.442 -5.093 1.00 1.78 H new ATOM 0 HH21 ARG A 130 9.561 4.228 -6.185 1.00 3.02 H new ATOM 0 HH22 ARG A 130 8.550 5.658 -5.950 1.00 3.02 H new ATOM 188 N GLU A 131 5.275 -2.186 -1.428 1.00 0.30 N ATOM 189 CA GLU A 131 4.548 -3.305 -0.849 1.00 0.29 C ATOM 190 C GLU A 131 3.516 -2.765 0.122 1.00 0.28 C ATOM 191 O GLU A 131 2.361 -3.187 0.133 1.00 0.27 O ATOM 192 CB GLU A 131 5.503 -4.265 -0.136 1.00 0.35 C ATOM 193 CG GLU A 131 4.792 -5.406 0.567 1.00 0.35 C ATOM 194 CD GLU A 131 5.744 -6.455 1.095 1.00 1.06 C ATOM 195 OE1 GLU A 131 6.072 -7.396 0.344 1.00 1.09 O ATOM 196 OE2 GLU A 131 6.165 -6.347 2.263 1.00 1.96 O ATOM 0 H GLU A 131 6.212 -2.048 -1.049 1.00 0.30 H new ATOM 0 HA GLU A 131 4.051 -3.863 -1.643 1.00 0.29 H new ATOM 0 HB2 GLU A 131 6.204 -4.676 -0.863 1.00 0.35 H new ATOM 0 HB3 GLU A 131 6.090 -3.707 0.594 1.00 0.35 H new ATOM 0 HG2 GLU A 131 4.204 -5.007 1.394 1.00 0.35 H new ATOM 0 HG3 GLU A 131 4.092 -5.873 -0.126 1.00 0.35 H new ATOM 203 N LEU A 132 3.956 -1.806 0.915 1.00 0.30 N ATOM 204 CA LEU A 132 3.078 -1.061 1.801 1.00 0.30 C ATOM 205 C LEU A 132 1.976 -0.399 0.982 1.00 0.27 C ATOM 206 O LEU A 132 0.814 -0.419 1.371 1.00 0.26 O ATOM 207 CB LEU A 132 3.918 -0.032 2.582 1.00 0.33 C ATOM 208 CG LEU A 132 3.183 0.896 3.561 1.00 0.33 C ATOM 209 CD1 LEU A 132 2.571 2.076 2.826 1.00 0.29 C ATOM 210 CD2 LEU A 132 2.121 0.137 4.346 1.00 0.36 C ATOM 0 H LEU A 132 4.934 -1.520 0.964 1.00 0.30 H new ATOM 0 HA LEU A 132 2.598 -1.724 2.521 1.00 0.30 H new ATOM 0 HB2 LEU A 132 4.678 -0.576 3.143 1.00 0.33 H new ATOM 0 HB3 LEU A 132 4.442 0.592 1.858 1.00 0.33 H new ATOM 0 HG LEU A 132 3.914 1.279 4.273 1.00 0.33 H new ATOM 0 HD11 LEU A 132 2.055 2.720 3.538 1.00 0.29 H new ATOM 0 HD12 LEU A 132 3.358 2.642 2.328 1.00 0.29 H new ATOM 0 HD13 LEU A 132 1.860 1.713 2.084 1.00 0.29 H new ATOM 0 HD21 LEU A 132 1.618 0.819 5.031 1.00 0.36 H new ATOM 0 HD22 LEU A 132 1.392 -0.288 3.656 1.00 0.36 H new ATOM 0 HD23 LEU A 132 2.592 -0.665 4.914 1.00 0.36 H new ATOM 222 N GLU A 133 2.353 0.155 -0.165 1.00 0.27 N ATOM 223 CA GLU A 133 1.408 0.780 -1.080 1.00 0.27 C ATOM 224 C GLU A 133 0.310 -0.190 -1.480 1.00 0.22 C ATOM 225 O GLU A 133 -0.846 0.202 -1.629 1.00 0.24 O ATOM 226 CB GLU A 133 2.130 1.314 -2.321 1.00 0.32 C ATOM 227 CG GLU A 133 2.955 2.555 -2.043 1.00 0.39 C ATOM 228 CD GLU A 133 3.462 3.224 -3.304 1.00 0.87 C ATOM 229 OE1 GLU A 133 4.686 3.178 -3.560 1.00 1.53 O ATOM 230 OE2 GLU A 133 2.643 3.772 -4.066 1.00 1.00 O ATOM 0 H GLU A 133 3.321 0.183 -0.485 1.00 0.27 H new ATOM 0 HA GLU A 133 0.945 1.619 -0.561 1.00 0.27 H new ATOM 0 HB2 GLU A 133 2.780 0.535 -2.719 1.00 0.32 H new ATOM 0 HB3 GLU A 133 1.394 1.540 -3.093 1.00 0.32 H new ATOM 0 HG2 GLU A 133 2.352 3.266 -1.478 1.00 0.39 H new ATOM 0 HG3 GLU A 133 3.804 2.287 -1.414 1.00 0.39 H new ATOM 237 N ALA A 134 0.671 -1.450 -1.625 1.00 0.22 N ATOM 238 CA ALA A 134 -0.297 -2.490 -1.933 1.00 0.21 C ATOM 239 C ALA A 134 -1.182 -2.763 -0.719 1.00 0.18 C ATOM 240 O ALA A 134 -2.397 -2.919 -0.848 1.00 0.21 O ATOM 241 CB ALA A 134 0.412 -3.760 -2.381 1.00 0.24 C ATOM 0 H ALA A 134 1.631 -1.781 -1.534 1.00 0.22 H new ATOM 0 HA ALA A 134 -0.931 -2.148 -2.751 1.00 0.21 H new ATOM 0 HB1 ALA A 134 -0.327 -4.529 -2.608 1.00 0.24 H new ATOM 0 HB2 ALA A 134 1.004 -3.551 -3.272 1.00 0.24 H new ATOM 0 HB3 ALA A 134 1.068 -4.111 -1.584 1.00 0.24 H new ATOM 247 N GLU A 135 -0.554 -2.792 0.458 1.00 0.17 N ATOM 248 CA GLU A 135 -1.249 -3.022 1.726 1.00 0.19 C ATOM 249 C GLU A 135 -2.352 -1.989 1.953 1.00 0.18 C ATOM 250 O GLU A 135 -3.447 -2.315 2.413 1.00 0.20 O ATOM 251 CB GLU A 135 -0.260 -2.953 2.893 1.00 0.25 C ATOM 252 CG GLU A 135 0.869 -3.970 2.811 1.00 0.34 C ATOM 253 CD GLU A 135 1.779 -3.930 4.025 1.00 1.27 C ATOM 254 OE1 GLU A 135 1.353 -4.392 5.105 1.00 1.45 O ATOM 255 OE2 GLU A 135 2.927 -3.454 3.910 1.00 2.19 O ATOM 0 H GLU A 135 0.452 -2.657 0.559 1.00 0.17 H new ATOM 0 HA GLU A 135 -1.699 -4.013 1.676 1.00 0.19 H new ATOM 0 HB2 GLU A 135 0.169 -1.952 2.933 1.00 0.25 H new ATOM 0 HB3 GLU A 135 -0.804 -3.104 3.826 1.00 0.25 H new ATOM 0 HG2 GLU A 135 0.446 -4.970 2.711 1.00 0.34 H new ATOM 0 HG3 GLU A 135 1.458 -3.782 1.913 1.00 0.34 H new ATOM 262 N VAL A 136 -2.052 -0.742 1.635 1.00 0.18 N ATOM 263 CA VAL A 136 -2.994 0.348 1.844 1.00 0.20 C ATOM 264 C VAL A 136 -3.994 0.455 0.694 1.00 0.14 C ATOM 265 O VAL A 136 -5.186 0.638 0.918 1.00 0.13 O ATOM 266 CB VAL A 136 -2.263 1.701 2.063 1.00 0.27 C ATOM 267 CG1 VAL A 136 -1.014 1.797 1.205 1.00 0.28 C ATOM 268 CG2 VAL A 136 -3.184 2.871 1.768 1.00 0.31 C ATOM 0 H VAL A 136 -1.161 -0.457 1.230 1.00 0.18 H new ATOM 0 HA VAL A 136 -3.551 0.117 2.752 1.00 0.20 H new ATOM 0 HB VAL A 136 -1.967 1.744 3.111 1.00 0.27 H new ATOM 0 HG11 VAL A 136 -0.525 2.755 1.381 1.00 0.28 H new ATOM 0 HG12 VAL A 136 -0.331 0.988 1.464 1.00 0.28 H new ATOM 0 HG13 VAL A 136 -1.288 1.717 0.153 1.00 0.28 H new ATOM 0 HG21 VAL A 136 -2.647 3.806 1.929 1.00 0.31 H new ATOM 0 HG22 VAL A 136 -3.519 2.818 0.732 1.00 0.31 H new ATOM 0 HG23 VAL A 136 -4.048 2.830 2.431 1.00 0.31 H new ATOM 278 N ALA A 137 -3.515 0.315 -0.532 1.00 0.14 N ATOM 279 CA ALA A 137 -4.374 0.438 -1.707 1.00 0.16 C ATOM 280 C ALA A 137 -5.463 -0.636 -1.746 1.00 0.16 C ATOM 281 O ALA A 137 -6.531 -0.424 -2.320 1.00 0.21 O ATOM 282 CB ALA A 137 -3.549 0.392 -2.971 1.00 0.23 C ATOM 0 H ALA A 137 -2.537 0.116 -0.743 1.00 0.14 H new ATOM 0 HA ALA A 137 -4.874 1.404 -1.638 1.00 0.16 H new ATOM 0 HB1 ALA A 137 -4.204 0.485 -3.837 1.00 0.23 H new ATOM 0 HB2 ALA A 137 -2.833 1.214 -2.968 1.00 0.23 H new ATOM 0 HB3 ALA A 137 -3.013 -0.556 -3.022 1.00 0.23 H new ATOM 288 N GLU A 138 -5.212 -1.775 -1.108 1.00 0.14 N ATOM 289 CA GLU A 138 -6.193 -2.860 -1.087 1.00 0.20 C ATOM 290 C GLU A 138 -7.211 -2.569 -0.007 1.00 0.19 C ATOM 291 O GLU A 138 -8.317 -3.106 0.010 1.00 0.26 O ATOM 292 CB GLU A 138 -5.523 -4.212 -0.815 1.00 0.26 C ATOM 293 CG GLU A 138 -4.894 -4.314 0.568 1.00 0.28 C ATOM 294 CD GLU A 138 -4.369 -5.700 0.875 1.00 0.37 C ATOM 295 OE1 GLU A 138 -5.176 -6.568 1.265 1.00 0.48 O ATOM 296 OE2 GLU A 138 -3.146 -5.926 0.741 1.00 0.64 O ATOM 0 H GLU A 138 -4.348 -1.972 -0.603 1.00 0.14 H new ATOM 0 HA GLU A 138 -6.676 -2.918 -2.062 1.00 0.20 H new ATOM 0 HB2 GLU A 138 -6.263 -5.004 -0.927 1.00 0.26 H new ATOM 0 HB3 GLU A 138 -4.754 -4.385 -1.568 1.00 0.26 H new ATOM 0 HG2 GLU A 138 -4.077 -3.596 0.644 1.00 0.28 H new ATOM 0 HG3 GLU A 138 -5.633 -4.036 1.319 1.00 0.28 H new ATOM 303 N LEU A 139 -6.812 -1.684 0.879 1.00 0.15 N ATOM 304 CA LEU A 139 -7.611 -1.311 2.013 1.00 0.18 C ATOM 305 C LEU A 139 -8.624 -0.248 1.600 1.00 0.16 C ATOM 306 O LEU A 139 -9.724 -0.187 2.138 1.00 0.20 O ATOM 307 CB LEU A 139 -6.685 -0.796 3.113 1.00 0.21 C ATOM 308 CG LEU A 139 -7.093 -1.131 4.548 1.00 0.30 C ATOM 309 CD1 LEU A 139 -8.499 -0.646 4.857 1.00 0.33 C ATOM 310 CD2 LEU A 139 -6.983 -2.629 4.778 1.00 0.34 C ATOM 0 H LEU A 139 -5.915 -1.202 0.828 1.00 0.15 H new ATOM 0 HA LEU A 139 -8.164 -2.171 2.390 1.00 0.18 H new ATOM 0 HB2 LEU A 139 -5.687 -1.198 2.937 1.00 0.21 H new ATOM 0 HB3 LEU A 139 -6.613 0.288 3.021 1.00 0.21 H new ATOM 0 HG LEU A 139 -6.414 -0.612 5.224 1.00 0.30 H new ATOM 0 HD11 LEU A 139 -8.754 -0.902 5.885 1.00 0.33 H new ATOM 0 HD12 LEU A 139 -8.547 0.435 4.729 1.00 0.33 H new ATOM 0 HD13 LEU A 139 -9.206 -1.123 4.178 1.00 0.33 H new ATOM 0 HD21 LEU A 139 -7.275 -2.862 5.802 1.00 0.34 H new ATOM 0 HD22 LEU A 139 -7.641 -3.153 4.085 1.00 0.34 H new ATOM 0 HD23 LEU A 139 -5.954 -2.948 4.612 1.00 0.34 H new ATOM 322 N ARG A 140 -8.259 0.577 0.618 1.00 0.13 N ATOM 323 CA ARG A 140 -9.168 1.607 0.121 1.00 0.14 C ATOM 324 C ARG A 140 -10.393 0.934 -0.465 1.00 0.16 C ATOM 325 O ARG A 140 -11.513 1.433 -0.365 1.00 0.18 O ATOM 326 CB ARG A 140 -8.522 2.465 -0.974 1.00 0.16 C ATOM 327 CG ARG A 140 -7.022 2.645 -0.846 1.00 0.18 C ATOM 328 CD ARG A 140 -6.631 3.226 0.495 1.00 0.20 C ATOM 329 NE ARG A 140 -7.126 4.590 0.682 1.00 0.28 N ATOM 330 CZ ARG A 140 -6.826 5.359 1.730 1.00 0.33 C ATOM 331 NH1 ARG A 140 -6.034 4.899 2.694 1.00 0.33 N ATOM 332 NH2 ARG A 140 -7.319 6.587 1.816 1.00 0.43 N ATOM 0 H ARG A 140 -7.350 0.552 0.156 1.00 0.13 H new ATOM 0 HA ARG A 140 -9.427 2.256 0.958 1.00 0.14 H new ATOM 0 HB2 ARG A 140 -8.737 2.014 -1.943 1.00 0.16 H new ATOM 0 HB3 ARG A 140 -8.992 3.448 -0.969 1.00 0.16 H new ATOM 0 HG2 ARG A 140 -6.529 1.682 -0.981 1.00 0.18 H new ATOM 0 HG3 ARG A 140 -6.667 3.300 -1.642 1.00 0.18 H new ATOM 0 HD2 ARG A 140 -7.020 2.590 1.290 1.00 0.20 H new ATOM 0 HD3 ARG A 140 -5.545 3.222 0.586 1.00 0.20 H new ATOM 0 HE ARG A 140 -7.740 4.978 -0.035 1.00 0.28 H new ATOM 0 HH11 ARG A 140 -5.653 3.955 2.634 1.00 0.33 H new ATOM 0 HH12 ARG A 140 -5.807 5.490 3.493 1.00 0.33 H new ATOM 0 HH21 ARG A 140 -7.928 6.945 1.080 1.00 0.43 H new ATOM 0 HH22 ARG A 140 -7.089 7.174 2.618 1.00 0.43 H new ATOM 346 N ARG A 141 -10.145 -0.221 -1.063 1.00 0.18 N ATOM 347 CA ARG A 141 -11.190 -1.045 -1.661 1.00 0.24 C ATOM 348 C ARG A 141 -12.222 -1.443 -0.617 1.00 0.26 C ATOM 349 O ARG A 141 -13.404 -1.617 -0.913 1.00 0.32 O ATOM 350 CB ARG A 141 -10.565 -2.297 -2.276 1.00 0.30 C ATOM 351 CG ARG A 141 -9.562 -1.994 -3.370 1.00 0.35 C ATOM 352 CD ARG A 141 -10.223 -1.313 -4.556 1.00 1.03 C ATOM 353 NE ARG A 141 -9.254 -0.913 -5.572 1.00 1.09 N ATOM 354 CZ ARG A 141 -9.567 -0.195 -6.647 1.00 1.95 C ATOM 355 NH1 ARG A 141 -10.823 0.179 -6.856 1.00 2.86 N ATOM 356 NH2 ARG A 141 -8.626 0.149 -7.516 1.00 1.95 N ATOM 0 H ARG A 141 -9.209 -0.617 -1.149 1.00 0.18 H new ATOM 0 HA ARG A 141 -11.690 -0.467 -2.438 1.00 0.24 H new ATOM 0 HB2 ARG A 141 -10.073 -2.871 -1.491 1.00 0.30 H new ATOM 0 HB3 ARG A 141 -11.356 -2.927 -2.683 1.00 0.30 H new ATOM 0 HG2 ARG A 141 -8.773 -1.354 -2.975 1.00 0.35 H new ATOM 0 HG3 ARG A 141 -9.088 -2.919 -3.698 1.00 0.35 H new ATOM 0 HD2 ARG A 141 -10.954 -1.989 -5.000 1.00 1.03 H new ATOM 0 HD3 ARG A 141 -10.769 -0.435 -4.211 1.00 1.03 H new ATOM 0 HE ARG A 141 -8.283 -1.200 -5.451 1.00 1.09 H new ATOM 0 HH11 ARG A 141 -11.551 -0.084 -6.192 1.00 2.86 H new ATOM 0 HH12 ARG A 141 -11.061 0.730 -7.681 1.00 2.86 H new ATOM 0 HH21 ARG A 141 -7.659 -0.137 -7.361 1.00 1.95 H new ATOM 0 HH22 ARG A 141 -8.869 0.700 -8.340 1.00 1.95 H new ATOM 370 N GLN A 142 -11.757 -1.581 0.609 1.00 0.25 N ATOM 371 CA GLN A 142 -12.612 -1.938 1.723 1.00 0.29 C ATOM 372 C GLN A 142 -13.256 -0.688 2.316 1.00 0.26 C ATOM 373 O GLN A 142 -14.378 -0.735 2.812 1.00 0.34 O ATOM 374 CB GLN A 142 -11.787 -2.676 2.772 1.00 0.34 C ATOM 375 CG GLN A 142 -11.084 -3.895 2.202 1.00 0.39 C ATOM 376 CD GLN A 142 -9.979 -4.420 3.091 1.00 0.43 C ATOM 377 OE1 GLN A 142 -10.046 -4.327 4.317 1.00 0.47 O ATOM 378 NE2 GLN A 142 -8.943 -4.954 2.470 1.00 0.43 N ATOM 0 H GLN A 142 -10.777 -1.449 0.860 1.00 0.25 H new ATOM 0 HA GLN A 142 -13.411 -2.593 1.376 1.00 0.29 H new ATOM 0 HB2 GLN A 142 -11.046 -1.996 3.192 1.00 0.34 H new ATOM 0 HB3 GLN A 142 -12.437 -2.984 3.591 1.00 0.34 H new ATOM 0 HG2 GLN A 142 -11.817 -4.686 2.040 1.00 0.39 H new ATOM 0 HG3 GLN A 142 -10.667 -3.642 1.227 1.00 0.39 H new ATOM 0 HE21 GLN A 142 -8.932 -5.010 1.452 1.00 0.43 H new ATOM 0 HE22 GLN A 142 -8.154 -5.311 3.009 1.00 0.43 H new ATOM 387 N GLN A 143 -12.538 0.429 2.238 1.00 0.25 N ATOM 388 CA GLN A 143 -13.016 1.706 2.766 1.00 0.25 C ATOM 389 C GLN A 143 -14.177 2.249 1.937 1.00 0.27 C ATOM 390 O GLN A 143 -15.132 2.807 2.480 1.00 0.40 O ATOM 391 CB GLN A 143 -11.888 2.741 2.783 1.00 0.24 C ATOM 392 CG GLN A 143 -10.730 2.388 3.701 1.00 0.29 C ATOM 393 CD GLN A 143 -9.641 3.444 3.688 1.00 0.30 C ATOM 394 OE1 GLN A 143 -8.408 3.028 3.913 1.00 0.35 O flip ATOM 395 NE2 GLN A 143 -9.907 4.627 3.482 1.00 0.32 N flip ATOM 0 H GLN A 143 -11.613 0.476 1.810 1.00 0.25 H new ATOM 0 HA GLN A 143 -13.361 1.525 3.784 1.00 0.25 H new ATOM 0 HB2 GLN A 143 -11.508 2.864 1.769 1.00 0.24 H new ATOM 0 HB3 GLN A 143 -12.298 3.704 3.088 1.00 0.24 H new ATOM 0 HG2 GLN A 143 -11.101 2.264 4.719 1.00 0.29 H new ATOM 0 HG3 GLN A 143 -10.308 1.430 3.397 1.00 0.29 H new ATOM 0 HE21 GLN A 143 -10.872 4.911 3.312 1.00 0.32 H new ATOM 0 HE22 GLN A 143 -9.163 5.324 3.481 1.00 0.32 H new ATOM 404 N GLY A 144 -14.082 2.090 0.620 1.00 0.43 N ATOM 405 CA GLY A 144 -15.114 2.588 -0.274 1.00 0.49 C ATOM 406 C GLY A 144 -16.471 1.970 -0.002 1.00 1.09 C ATOM 407 O GLY A 144 -17.506 2.590 -0.246 1.00 2.01 O ATOM 0 H GLY A 144 -13.305 1.623 0.154 1.00 0.43 H new ATOM 0 HA2 GLY A 144 -15.185 3.671 -0.172 1.00 0.49 H new ATOM 0 HA3 GLY A 144 -14.826 2.383 -1.305 1.00 0.49 H new ATOM 411 N GLN A 145 -16.464 0.744 0.495 1.00 1.69 N ATOM 412 CA GLN A 145 -17.688 0.038 0.829 1.00 2.65 C ATOM 413 C GLN A 145 -17.701 -0.349 2.308 1.00 3.57 C ATOM 414 O GLN A 145 -18.188 -1.416 2.681 1.00 4.44 O ATOM 415 CB GLN A 145 -17.811 -1.198 -0.059 1.00 3.33 C ATOM 416 CG GLN A 145 -16.611 -2.126 0.027 1.00 3.56 C ATOM 417 CD GLN A 145 -16.648 -3.229 -1.013 1.00 4.55 C ATOM 418 OE1 GLN A 145 -17.716 -3.691 -1.413 1.00 5.06 O ATOM 419 NE2 GLN A 145 -15.480 -3.644 -1.474 1.00 5.20 N ATOM 0 H GLN A 145 -15.613 0.213 0.677 1.00 1.69 H new ATOM 0 HA GLN A 145 -18.543 0.691 0.652 1.00 2.65 H new ATOM 0 HB2 GLN A 145 -18.708 -1.750 0.222 1.00 3.33 H new ATOM 0 HB3 GLN A 145 -17.942 -0.881 -1.094 1.00 3.33 H new ATOM 0 HG2 GLN A 145 -15.698 -1.545 -0.098 1.00 3.56 H new ATOM 0 HG3 GLN A 145 -16.572 -2.571 1.021 1.00 3.56 H new ATOM 0 HE21 GLN A 145 -14.616 -3.236 -1.117 1.00 5.20 H new ATOM 0 HE22 GLN A 145 -15.443 -4.372 -2.187 1.00 5.20 H new ATOM 428 N ALA A 146 -17.163 0.527 3.146 1.00 3.76 N ATOM 429 CA ALA A 146 -17.065 0.250 4.573 1.00 5.03 C ATOM 430 C ALA A 146 -18.325 0.676 5.314 1.00 5.70 C ATOM 431 O ALA A 146 -18.845 -0.067 6.148 1.00 6.34 O ATOM 432 CB ALA A 146 -15.851 0.943 5.171 1.00 5.58 C ATOM 0 H ALA A 146 -16.789 1.433 2.864 1.00 3.76 H new ATOM 0 HA ALA A 146 -16.953 -0.828 4.689 1.00 5.03 H new ATOM 0 HB1 ALA A 146 -15.795 0.724 6.237 1.00 5.58 H new ATOM 0 HB2 ALA A 146 -14.947 0.583 4.679 1.00 5.58 H new ATOM 0 HB3 ALA A 146 -15.939 2.020 5.026 1.00 5.58 H new ATOM 438 N LYS A 147 -18.819 1.867 5.006 1.00 5.87 N ATOM 439 CA LYS A 147 -19.954 2.428 5.727 1.00 6.79 C ATOM 440 C LYS A 147 -20.903 3.146 4.776 1.00 7.23 C ATOM 441 O LYS A 147 -21.453 4.199 5.108 1.00 7.60 O ATOM 442 CB LYS A 147 -19.458 3.391 6.808 1.00 7.57 C ATOM 443 CG LYS A 147 -18.552 4.489 6.267 1.00 8.49 C ATOM 444 CD LYS A 147 -18.077 5.431 7.363 1.00 9.32 C ATOM 445 CE LYS A 147 -19.237 6.157 8.029 1.00 9.78 C ATOM 446 NZ LYS A 147 -18.775 7.138 9.048 1.00 10.43 N ATOM 0 H LYS A 147 -18.453 2.463 4.263 1.00 5.87 H new ATOM 0 HA LYS A 147 -20.502 1.612 6.198 1.00 6.79 H new ATOM 0 HB2 LYS A 147 -20.317 3.848 7.300 1.00 7.57 H new ATOM 0 HB3 LYS A 147 -18.919 2.826 7.568 1.00 7.57 H new ATOM 0 HG2 LYS A 147 -17.689 4.038 5.778 1.00 8.49 H new ATOM 0 HG3 LYS A 147 -19.087 5.058 5.507 1.00 8.49 H new ATOM 0 HD2 LYS A 147 -17.524 4.866 8.113 1.00 9.32 H new ATOM 0 HD3 LYS A 147 -17.386 6.161 6.940 1.00 9.32 H new ATOM 0 HE2 LYS A 147 -19.824 6.674 7.270 1.00 9.78 H new ATOM 0 HE3 LYS A 147 -19.896 5.429 8.501 1.00 9.78 H new ATOM 0 HZ1 LYS A 147 -19.598 7.608 9.475 1.00 10.43 H new ATOM 0 HZ2 LYS A 147 -18.237 6.643 9.787 1.00 10.43 H new ATOM 0 HZ3 LYS A 147 -18.167 7.849 8.594 1.00 10.43 H new ATOM 460 N HIS A 148 -21.103 2.552 3.607 1.00 7.52 N ATOM 461 CA HIS A 148 -21.938 3.129 2.561 1.00 8.27 C ATOM 462 C HIS A 148 -21.470 4.530 2.193 1.00 9.37 C ATOM 463 O HIS A 148 -20.449 4.639 1.488 1.00 9.96 O ATOM 464 CB HIS A 148 -23.408 3.149 2.980 1.00 8.32 C ATOM 465 CG HIS A 148 -24.063 1.802 2.948 1.00 8.56 C ATOM 466 ND1 HIS A 148 -25.012 1.453 2.017 1.00 8.71 N ATOM 467 CD2 HIS A 148 -23.905 0.718 3.743 1.00 8.95 C ATOM 468 CE1 HIS A 148 -25.409 0.216 2.238 1.00 9.19 C ATOM 469 NE2 HIS A 148 -24.753 -0.257 3.279 1.00 9.33 N ATOM 470 OXT HIS A 148 -22.114 5.516 2.611 1.00 9.82 O ATOM 0 H HIS A 148 -20.690 1.654 3.356 1.00 7.52 H new ATOM 0 HA HIS A 148 -21.842 2.496 1.678 1.00 8.27 H new ATOM 0 HB2 HIS A 148 -23.483 3.556 3.988 1.00 8.32 H new ATOM 0 HB3 HIS A 148 -23.955 3.825 2.322 1.00 8.32 H new ATOM 0 HD2 HIS A 148 -23.236 0.635 4.586 1.00 8.95 H new ATOM 0 HE1 HIS A 148 -26.148 -0.321 1.662 1.00 9.19 H new ATOM 0 HE2 HIS A 148 -24.858 -1.192 3.674 1.00 9.33 H new TER 479 HIS A 148