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= -0.0827 USER MOD Single : A 122 GLN : amide:sc= 0 X(o=0,f=-0.36) USER MOD Single : A 142 GLN : amide:sc= -0.231 X(o=-0.23,f=-0.51) USER MOD Single : A 143 GLN : amide:sc= -1.47 K(o=-1.5,f=-0.62) USER MOD Single : A 145 GLN : amide:sc= 0 K(o=0,f=-0.77) USER MOD Single : A 147 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 148 HIS : no HD1:sc= -0.493 X(o=-0.49,f=-0.087) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 119 22.712 1.009 0.397 1.00 1.13 C HETATM 2 O ACE A 119 23.422 1.096 1.399 1.00 1.62 O HETATM 3 CH3 ACE A 119 22.916 -0.099 -0.601 1.00 1.14 C HETATM 0 H1 ACE A 119 22.006 -0.694 -0.675 1.00 1.14 H new HETATM 0 H2 ACE A 119 23.151 0.328 -1.576 1.00 1.14 H new HETATM 0 H3 ACE A 119 23.739 -0.735 -0.275 1.00 1.14 H new ATOM 7 N THR A 120 21.732 1.858 0.135 1.00 0.85 N ATOM 8 CA THR A 120 21.413 2.960 1.022 1.00 0.78 C ATOM 9 C THR A 120 20.087 2.685 1.730 1.00 0.62 C ATOM 10 O THR A 120 19.372 1.761 1.357 1.00 0.55 O ATOM 11 CB THR A 120 21.335 4.296 0.243 1.00 0.85 C ATOM 12 OG1 THR A 120 21.132 5.396 1.139 1.00 0.83 O ATOM 13 CG2 THR A 120 20.210 4.261 -0.779 1.00 0.83 C ATOM 0 H THR A 120 21.140 1.802 -0.693 1.00 0.85 H new ATOM 0 HA THR A 120 22.207 3.048 1.763 1.00 0.78 H new ATOM 0 HB THR A 120 22.283 4.431 -0.277 1.00 0.85 H new ATOM 0 HG1 THR A 120 21.087 6.231 0.627 1.00 0.83 H new ATOM 0 HG21 THR A 120 20.175 5.210 -1.314 1.00 0.83 H new ATOM 0 HG22 THR A 120 20.387 3.452 -1.487 1.00 0.83 H new ATOM 0 HG23 THR A 120 19.261 4.096 -0.270 1.00 0.83 H new ATOM 21 N ALA A 121 19.752 3.471 2.735 1.00 0.60 N ATOM 22 CA ALA A 121 18.516 3.259 3.479 1.00 0.51 C ATOM 23 C ALA A 121 17.298 3.338 2.560 1.00 0.42 C ATOM 24 O ALA A 121 16.343 2.569 2.700 1.00 0.37 O ATOM 25 CB ALA A 121 18.393 4.268 4.603 1.00 0.56 C ATOM 0 H ALA A 121 20.312 4.260 3.057 1.00 0.60 H new ATOM 0 HA ALA A 121 18.552 2.258 3.908 1.00 0.51 H new ATOM 0 HB1 ALA A 121 17.465 4.095 5.147 1.00 0.56 H new ATOM 0 HB2 ALA A 121 19.238 4.160 5.283 1.00 0.56 H new ATOM 0 HB3 ALA A 121 18.388 5.276 4.188 1.00 0.56 H new ATOM 31 N GLN A 122 17.350 4.248 1.599 1.00 0.43 N ATOM 32 CA GLN A 122 16.216 4.489 0.720 1.00 0.39 C ATOM 33 C GLN A 122 16.170 3.522 -0.455 1.00 0.41 C ATOM 34 O GLN A 122 15.274 3.605 -1.288 1.00 0.52 O ATOM 35 CB GLN A 122 16.233 5.931 0.212 1.00 0.43 C ATOM 36 CG GLN A 122 15.990 6.961 1.302 1.00 0.48 C ATOM 37 CD GLN A 122 16.163 8.384 0.814 1.00 0.90 C ATOM 38 OE1 GLN A 122 15.930 8.687 -0.355 1.00 1.45 O ATOM 39 NE2 GLN A 122 16.573 9.270 1.707 1.00 1.49 N ATOM 0 H GLN A 122 18.165 4.831 1.408 1.00 0.43 H new ATOM 0 HA GLN A 122 15.316 4.321 1.312 1.00 0.39 H new ATOM 0 HB2 GLN A 122 17.196 6.131 -0.257 1.00 0.43 H new ATOM 0 HB3 GLN A 122 15.472 6.045 -0.560 1.00 0.43 H new ATOM 0 HG2 GLN A 122 14.981 6.837 1.695 1.00 0.48 H new ATOM 0 HG3 GLN A 122 16.678 6.779 2.128 1.00 0.48 H new ATOM 0 HE21 GLN A 122 16.756 8.979 2.667 1.00 1.49 H new ATOM 0 HE22 GLN A 122 16.706 10.244 1.435 1.00 1.49 H new ATOM 48 N VAL A 123 17.100 2.585 -0.509 1.00 0.41 N ATOM 49 CA VAL A 123 17.122 1.637 -1.618 1.00 0.46 C ATOM 50 C VAL A 123 16.085 0.548 -1.384 1.00 0.37 C ATOM 51 O VAL A 123 15.340 0.173 -2.289 1.00 0.40 O ATOM 52 CB VAL A 123 18.520 1.000 -1.856 1.00 0.60 C ATOM 53 CG1 VAL A 123 18.850 -0.079 -0.834 1.00 0.59 C ATOM 54 CG2 VAL A 123 18.601 0.425 -3.254 1.00 0.71 C ATOM 0 H VAL A 123 17.837 2.458 0.184 1.00 0.41 H new ATOM 0 HA VAL A 123 16.882 2.201 -2.519 1.00 0.46 H new ATOM 0 HB VAL A 123 19.257 1.795 -1.740 1.00 0.60 H new ATOM 0 HG11 VAL A 123 19.837 -0.491 -1.046 1.00 0.59 H new ATOM 0 HG12 VAL A 123 18.844 0.354 0.166 1.00 0.59 H new ATOM 0 HG13 VAL A 123 18.106 -0.873 -0.890 1.00 0.59 H new ATOM 0 HG21 VAL A 123 19.585 -0.018 -3.409 1.00 0.71 H new ATOM 0 HG22 VAL A 123 17.835 -0.340 -3.378 1.00 0.71 H new ATOM 0 HG23 VAL A 123 18.442 1.219 -3.984 1.00 0.71 H new ATOM 64 N PHE A 124 16.017 0.074 -0.151 1.00 0.31 N ATOM 65 CA PHE A 124 15.076 -0.963 0.211 1.00 0.27 C ATOM 66 C PHE A 124 13.775 -0.347 0.687 1.00 0.17 C ATOM 67 O PHE A 124 12.763 -1.028 0.799 1.00 0.18 O ATOM 68 CB PHE A 124 15.671 -1.888 1.267 1.00 0.37 C ATOM 69 CG PHE A 124 16.262 -1.175 2.442 1.00 0.41 C ATOM 70 CD1 PHE A 124 17.605 -0.849 2.462 1.00 0.52 C ATOM 71 CD2 PHE A 124 15.467 -0.808 3.515 1.00 0.41 C ATOM 72 CE1 PHE A 124 18.150 -0.168 3.531 1.00 0.58 C ATOM 73 CE2 PHE A 124 16.005 -0.131 4.590 1.00 0.50 C ATOM 74 CZ PHE A 124 17.368 0.102 4.641 1.00 0.57 C ATOM 0 H PHE A 124 16.607 0.395 0.617 1.00 0.31 H new ATOM 0 HA PHE A 124 14.863 -1.566 -0.672 1.00 0.27 H new ATOM 0 HB2 PHE A 124 14.894 -2.566 1.620 1.00 0.37 H new ATOM 0 HB3 PHE A 124 16.443 -2.502 0.803 1.00 0.37 H new ATOM 0 HD1 PHE A 124 18.235 -1.131 1.631 1.00 0.52 H new ATOM 0 HD2 PHE A 124 14.415 -1.054 3.510 1.00 0.41 H new ATOM 0 HE1 PHE A 124 19.181 0.153 3.502 1.00 0.58 H new ATOM 0 HE2 PHE A 124 15.365 0.216 5.388 1.00 0.50 H new ATOM 0 HZ PHE A 124 17.819 0.492 5.541 1.00 0.57 H new ATOM 84 N ALA A 125 13.805 0.952 0.962 1.00 0.16 N ATOM 85 CA ALA A 125 12.581 1.691 1.211 1.00 0.17 C ATOM 86 C ALA A 125 11.787 1.767 -0.070 1.00 0.15 C ATOM 87 O ALA A 125 10.565 1.734 -0.064 1.00 0.20 O ATOM 88 CB ALA A 125 12.868 3.089 1.702 1.00 0.24 C ATOM 0 H ALA A 125 14.658 1.508 1.017 1.00 0.16 H new ATOM 0 HA ALA A 125 12.016 1.171 1.985 1.00 0.17 H new ATOM 0 HB1 ALA A 125 11.928 3.613 1.878 1.00 0.24 H new ATOM 0 HB2 ALA A 125 13.435 3.039 2.631 1.00 0.24 H new ATOM 0 HB3 ALA A 125 13.448 3.626 0.952 1.00 0.24 H new ATOM 94 N GLU A 126 12.513 1.859 -1.171 1.00 0.14 N ATOM 95 CA GLU A 126 11.915 1.857 -2.489 1.00 0.20 C ATOM 96 C GLU A 126 11.330 0.488 -2.810 1.00 0.20 C ATOM 97 O GLU A 126 10.418 0.365 -3.624 1.00 0.26 O ATOM 98 CB GLU A 126 12.947 2.259 -3.527 1.00 0.30 C ATOM 99 CG GLU A 126 13.172 3.756 -3.595 1.00 1.03 C ATOM 100 CD GLU A 126 13.892 4.176 -4.857 1.00 1.79 C ATOM 101 OE1 GLU A 126 13.232 4.278 -5.919 1.00 2.17 O ATOM 102 OE2 GLU A 126 15.120 4.410 -4.797 1.00 2.46 O ATOM 0 H GLU A 126 13.530 1.937 -1.174 1.00 0.14 H new ATOM 0 HA GLU A 126 11.102 2.583 -2.507 1.00 0.20 H new ATOM 0 HB2 GLU A 126 13.892 1.766 -3.300 1.00 0.30 H new ATOM 0 HB3 GLU A 126 12.627 1.901 -4.506 1.00 0.30 H new ATOM 0 HG2 GLU A 126 12.211 4.268 -3.541 1.00 1.03 H new ATOM 0 HG3 GLU A 126 13.751 4.073 -2.728 1.00 1.03 H new ATOM 109 N GLU A 127 11.850 -0.534 -2.148 1.00 0.18 N ATOM 110 CA GLU A 127 11.329 -1.881 -2.286 1.00 0.25 C ATOM 111 C GLU A 127 10.177 -2.060 -1.311 1.00 0.25 C ATOM 112 O GLU A 127 9.284 -2.888 -1.501 1.00 0.38 O ATOM 113 CB GLU A 127 12.427 -2.898 -1.984 1.00 0.29 C ATOM 114 CG GLU A 127 13.718 -2.665 -2.756 1.00 0.34 C ATOM 115 CD GLU A 127 13.535 -2.763 -4.255 1.00 1.09 C ATOM 116 OE1 GLU A 127 13.625 -3.880 -4.800 1.00 1.39 O ATOM 117 OE2 GLU A 127 13.271 -1.723 -4.893 1.00 2.11 O ATOM 0 H GLU A 127 12.638 -0.453 -1.506 1.00 0.18 H new ATOM 0 HA GLU A 127 10.979 -2.039 -3.306 1.00 0.25 H new ATOM 0 HB2 GLU A 127 12.645 -2.875 -0.916 1.00 0.29 H new ATOM 0 HB3 GLU A 127 12.055 -3.897 -2.212 1.00 0.29 H new ATOM 0 HG2 GLU A 127 14.111 -1.679 -2.507 1.00 0.34 H new ATOM 0 HG3 GLU A 127 14.462 -3.395 -2.438 1.00 0.34 H new ATOM 124 N ARG A 128 10.223 -1.255 -0.262 1.00 0.19 N ATOM 125 CA ARG A 128 9.234 -1.277 0.797 1.00 0.23 C ATOM 126 C ARG A 128 7.969 -0.553 0.348 1.00 0.29 C ATOM 127 O ARG A 128 6.876 -1.118 0.379 1.00 0.35 O ATOM 128 CB ARG A 128 9.818 -0.589 2.038 1.00 0.25 C ATOM 129 CG ARG A 128 9.155 -0.966 3.360 1.00 0.34 C ATOM 130 CD ARG A 128 7.669 -0.655 3.369 1.00 0.40 C ATOM 131 NE ARG A 128 7.074 -0.839 4.689 1.00 0.56 N ATOM 132 CZ ARG A 128 6.056 -1.664 4.940 1.00 0.62 C ATOM 133 NH1 ARG A 128 5.586 -2.460 3.985 1.00 0.86 N ATOM 134 NH2 ARG A 128 5.532 -1.715 6.158 1.00 0.74 N ATOM 0 H ARG A 128 10.957 -0.561 -0.123 1.00 0.19 H new ATOM 0 HA ARG A 128 8.977 -2.309 1.035 1.00 0.23 H new ATOM 0 HB2 ARG A 128 10.880 -0.828 2.101 1.00 0.25 H new ATOM 0 HB3 ARG A 128 9.741 0.490 1.906 1.00 0.25 H new ATOM 0 HG2 ARG A 128 9.302 -2.030 3.547 1.00 0.34 H new ATOM 0 HG3 ARG A 128 9.641 -0.428 4.174 1.00 0.34 H new ATOM 0 HD2 ARG A 128 7.513 0.373 3.042 1.00 0.40 H new ATOM 0 HD3 ARG A 128 7.161 -1.298 2.651 1.00 0.40 H new ATOM 0 HE ARG A 128 7.460 -0.304 5.467 1.00 0.56 H new ATOM 0 HH11 ARG A 128 6.004 -2.442 3.055 1.00 0.86 H new ATOM 0 HH12 ARG A 128 4.808 -3.089 4.182 1.00 0.86 H new ATOM 0 HH21 ARG A 128 5.908 -1.124 6.900 1.00 0.74 H new ATOM 0 HH22 ARG A 128 4.754 -2.345 6.352 1.00 0.74 H new ATOM 148 N VAL A 129 8.139 0.701 -0.064 1.00 0.28 N ATOM 149 CA VAL A 129 7.029 1.570 -0.439 1.00 0.35 C ATOM 150 C VAL A 129 6.086 0.886 -1.429 1.00 0.36 C ATOM 151 O VAL A 129 4.876 0.901 -1.244 1.00 0.40 O ATOM 152 CB VAL A 129 7.533 2.907 -1.036 1.00 0.39 C ATOM 153 CG1 VAL A 129 8.519 2.658 -2.161 1.00 0.35 C ATOM 154 CG2 VAL A 129 6.370 3.753 -1.529 1.00 0.47 C ATOM 0 H VAL A 129 9.054 1.144 -0.147 1.00 0.28 H new ATOM 0 HA VAL A 129 6.475 1.782 0.476 1.00 0.35 H new ATOM 0 HB VAL A 129 8.045 3.455 -0.245 1.00 0.39 H new ATOM 0 HG11 VAL A 129 8.859 3.612 -2.565 1.00 0.35 H new ATOM 0 HG12 VAL A 129 9.374 2.100 -1.779 1.00 0.35 H new ATOM 0 HG13 VAL A 129 8.034 2.083 -2.949 1.00 0.35 H new ATOM 0 HG21 VAL A 129 6.749 4.687 -1.944 1.00 0.47 H new ATOM 0 HG22 VAL A 129 5.825 3.208 -2.300 1.00 0.47 H new ATOM 0 HG23 VAL A 129 5.700 3.971 -0.697 1.00 0.47 H new ATOM 164 N ARG A 130 6.653 0.258 -2.455 1.00 0.34 N ATOM 165 CA ARG A 130 5.873 -0.401 -3.498 1.00 0.37 C ATOM 166 C ARG A 130 4.971 -1.492 -2.921 1.00 0.34 C ATOM 167 O ARG A 130 3.902 -1.774 -3.456 1.00 0.36 O ATOM 168 CB ARG A 130 6.817 -0.998 -4.537 1.00 0.39 C ATOM 169 CG ARG A 130 7.784 0.015 -5.126 1.00 0.45 C ATOM 170 CD ARG A 130 7.075 1.054 -5.976 1.00 0.57 C ATOM 171 NE ARG A 130 7.997 2.072 -6.475 1.00 1.41 N ATOM 172 CZ ARG A 130 7.659 3.024 -7.344 1.00 2.02 C ATOM 173 NH1 ARG A 130 6.423 3.087 -7.816 1.00 1.78 N ATOM 174 NH2 ARG A 130 8.560 3.914 -7.740 1.00 3.02 N ATOM 0 H ARG A 130 7.662 0.192 -2.587 1.00 0.34 H new ATOM 0 HA ARG A 130 5.231 0.345 -3.967 1.00 0.37 H new ATOM 0 HB2 ARG A 130 7.385 -1.807 -4.078 1.00 0.39 H new ATOM 0 HB3 ARG A 130 6.228 -1.438 -5.342 1.00 0.39 H new ATOM 0 HG2 ARG A 130 8.322 0.513 -4.320 1.00 0.45 H new ATOM 0 HG3 ARG A 130 8.527 -0.503 -5.732 1.00 0.45 H new ATOM 0 HD2 ARG A 130 6.587 0.563 -6.818 1.00 0.57 H new ATOM 0 HD3 ARG A 130 6.291 1.531 -5.387 1.00 0.57 H new ATOM 0 HE ARG A 130 8.959 2.053 -6.137 1.00 1.41 H new ATOM 0 HH11 ARG A 130 5.727 2.406 -7.514 1.00 1.78 H new ATOM 0 HH12 ARG A 130 6.168 3.817 -8.481 1.00 1.78 H new ATOM 0 HH21 ARG A 130 9.513 3.870 -7.379 1.00 3.02 H new ATOM 0 HH22 ARG A 130 8.300 4.642 -8.405 1.00 3.02 H new ATOM 188 N GLU A 131 5.397 -2.083 -1.814 1.00 0.30 N ATOM 189 CA GLU A 131 4.627 -3.135 -1.164 1.00 0.29 C ATOM 190 C GLU A 131 3.614 -2.506 -0.224 1.00 0.28 C ATOM 191 O GLU A 131 2.449 -2.896 -0.181 1.00 0.27 O ATOM 192 CB GLU A 131 5.552 -4.075 -0.388 1.00 0.35 C ATOM 193 CG GLU A 131 4.807 -5.131 0.409 1.00 0.35 C ATOM 194 CD GLU A 131 5.734 -6.116 1.090 1.00 1.06 C ATOM 195 OE1 GLU A 131 6.199 -7.063 0.421 1.00 1.09 O ATOM 196 OE2 GLU A 131 6.000 -5.955 2.299 1.00 1.96 O ATOM 0 H GLU A 131 6.273 -1.852 -1.346 1.00 0.30 H new ATOM 0 HA GLU A 131 4.107 -3.718 -1.924 1.00 0.29 H new ATOM 0 HB2 GLU A 131 6.227 -4.568 -1.088 1.00 0.35 H new ATOM 0 HB3 GLU A 131 6.170 -3.487 0.291 1.00 0.35 H new ATOM 0 HG2 GLU A 131 4.188 -4.642 1.161 1.00 0.35 H new ATOM 0 HG3 GLU A 131 4.133 -5.673 -0.255 1.00 0.35 H new ATOM 203 N LEU A 132 4.086 -1.516 0.509 1.00 0.30 N ATOM 204 CA LEU A 132 3.258 -0.742 1.422 1.00 0.30 C ATOM 205 C LEU A 132 2.072 -0.157 0.670 1.00 0.27 C ATOM 206 O LEU A 132 0.945 -0.218 1.147 1.00 0.26 O ATOM 207 CB LEU A 132 4.123 0.353 2.077 1.00 0.33 C ATOM 208 CG LEU A 132 3.456 1.230 3.147 1.00 0.33 C ATOM 209 CD1 LEU A 132 2.683 2.374 2.509 1.00 0.29 C ATOM 210 CD2 LEU A 132 2.547 0.399 4.042 1.00 0.36 C ATOM 0 H LEU A 132 5.062 -1.222 0.489 1.00 0.30 H new ATOM 0 HA LEU A 132 2.861 -1.380 2.211 1.00 0.30 H new ATOM 0 HB2 LEU A 132 4.991 -0.127 2.528 1.00 0.33 H new ATOM 0 HB3 LEU A 132 4.494 1.007 1.288 1.00 0.33 H new ATOM 0 HG LEU A 132 4.244 1.658 3.767 1.00 0.33 H new ATOM 0 HD11 LEU A 132 2.220 2.980 3.288 1.00 0.29 H new ATOM 0 HD12 LEU A 132 3.365 2.993 1.925 1.00 0.29 H new ATOM 0 HD13 LEU A 132 1.909 1.971 1.856 1.00 0.29 H new ATOM 0 HD21 LEU A 132 2.087 1.043 4.791 1.00 0.36 H new ATOM 0 HD22 LEU A 132 1.769 -0.068 3.438 1.00 0.36 H new ATOM 0 HD23 LEU A 132 3.133 -0.374 4.539 1.00 0.36 H new ATOM 222 N GLU A 133 2.342 0.374 -0.521 1.00 0.27 N ATOM 223 CA GLU A 133 1.307 0.912 -1.399 1.00 0.27 C ATOM 224 C GLU A 133 0.185 -0.081 -1.612 1.00 0.22 C ATOM 225 O GLU A 133 -0.992 0.265 -1.543 1.00 0.24 O ATOM 226 CB GLU A 133 1.904 1.266 -2.744 1.00 0.32 C ATOM 227 CG GLU A 133 2.798 2.484 -2.701 1.00 0.39 C ATOM 228 CD GLU A 133 2.068 3.721 -2.233 1.00 0.87 C ATOM 229 OE1 GLU A 133 2.567 4.403 -1.313 1.00 1.53 O ATOM 230 OE2 GLU A 133 0.992 4.026 -2.788 1.00 1.00 O ATOM 0 H GLU A 133 3.285 0.443 -0.904 1.00 0.27 H new ATOM 0 HA GLU A 133 0.900 1.801 -0.918 1.00 0.27 H new ATOM 0 HB2 GLU A 133 2.478 0.416 -3.114 1.00 0.32 H new ATOM 0 HB3 GLU A 133 1.098 1.441 -3.457 1.00 0.32 H new ATOM 0 HG2 GLU A 133 3.640 2.290 -2.036 1.00 0.39 H new ATOM 0 HG3 GLU A 133 3.210 2.663 -3.694 1.00 0.39 H new ATOM 237 N ALA A 134 0.567 -1.313 -1.863 1.00 0.22 N ATOM 238 CA ALA A 134 -0.391 -2.382 -2.107 1.00 0.21 C ATOM 239 C ALA A 134 -1.222 -2.651 -0.856 1.00 0.18 C ATOM 240 O ALA A 134 -2.432 -2.865 -0.931 1.00 0.21 O ATOM 241 CB ALA A 134 0.336 -3.641 -2.549 1.00 0.24 C ATOM 0 H ALA A 134 1.543 -1.607 -1.905 1.00 0.22 H new ATOM 0 HA ALA A 134 -1.068 -2.073 -2.904 1.00 0.21 H new ATOM 0 HB1 ALA A 134 -0.388 -4.435 -2.729 1.00 0.24 H new ATOM 0 HB2 ALA A 134 0.889 -3.439 -3.467 1.00 0.24 H new ATOM 0 HB3 ALA A 134 1.030 -3.953 -1.769 1.00 0.24 H new ATOM 247 N GLU A 135 -0.555 -2.606 0.288 1.00 0.17 N ATOM 248 CA GLU A 135 -1.185 -2.862 1.577 1.00 0.19 C ATOM 249 C GLU A 135 -2.266 -1.833 1.887 1.00 0.18 C ATOM 250 O GLU A 135 -3.320 -2.159 2.433 1.00 0.20 O ATOM 251 CB GLU A 135 -0.134 -2.828 2.668 1.00 0.25 C ATOM 252 CG GLU A 135 1.001 -3.799 2.420 1.00 0.34 C ATOM 253 CD GLU A 135 0.533 -5.228 2.233 1.00 1.27 C ATOM 254 OE1 GLU A 135 0.478 -5.979 3.227 1.00 1.45 O ATOM 255 OE2 GLU A 135 0.197 -5.601 1.091 1.00 2.19 O ATOM 0 H GLU A 135 0.440 -2.391 0.350 1.00 0.17 H new ATOM 0 HA GLU A 135 -1.654 -3.845 1.533 1.00 0.19 H new ATOM 0 HB2 GLU A 135 0.269 -1.818 2.747 1.00 0.25 H new ATOM 0 HB3 GLU A 135 -0.602 -3.060 3.625 1.00 0.25 H new ATOM 0 HG2 GLU A 135 1.552 -3.485 1.534 1.00 0.34 H new ATOM 0 HG3 GLU A 135 1.696 -3.758 3.259 1.00 0.34 H new ATOM 262 N VAL A 136 -1.991 -0.587 1.541 1.00 0.18 N ATOM 263 CA VAL A 136 -2.919 0.503 1.793 1.00 0.20 C ATOM 264 C VAL A 136 -3.976 0.586 0.693 1.00 0.14 C ATOM 265 O VAL A 136 -5.153 0.805 0.967 1.00 0.13 O ATOM 266 CB VAL A 136 -2.178 1.862 1.950 1.00 0.27 C ATOM 267 CG1 VAL A 136 -0.956 1.938 1.045 1.00 0.28 C ATOM 268 CG2 VAL A 136 -3.110 3.025 1.657 1.00 0.31 C ATOM 0 H VAL A 136 -1.126 -0.303 1.081 1.00 0.18 H new ATOM 0 HA VAL A 136 -3.422 0.291 2.736 1.00 0.20 H new ATOM 0 HB VAL A 136 -1.843 1.929 2.985 1.00 0.27 H new ATOM 0 HG11 VAL A 136 -0.462 2.900 1.180 1.00 0.28 H new ATOM 0 HG12 VAL A 136 -0.264 1.136 1.301 1.00 0.28 H new ATOM 0 HG13 VAL A 136 -1.266 1.832 0.005 1.00 0.28 H new ATOM 0 HG21 VAL A 136 -2.568 3.964 1.774 1.00 0.31 H new ATOM 0 HG22 VAL A 136 -3.482 2.945 0.635 1.00 0.31 H new ATOM 0 HG23 VAL A 136 -3.950 3.002 2.351 1.00 0.31 H new ATOM 278 N ALA A 137 -3.563 0.386 -0.548 1.00 0.14 N ATOM 279 CA ALA A 137 -4.479 0.465 -1.681 1.00 0.16 C ATOM 280 C ALA A 137 -5.570 -0.607 -1.620 1.00 0.16 C ATOM 281 O ALA A 137 -6.671 -0.403 -2.131 1.00 0.21 O ATOM 282 CB ALA A 137 -3.717 0.373 -2.988 1.00 0.23 C ATOM 0 H ALA A 137 -2.599 0.167 -0.799 1.00 0.14 H new ATOM 0 HA ALA A 137 -4.976 1.434 -1.626 1.00 0.16 H new ATOM 0 HB1 ALA A 137 -4.416 0.434 -3.822 1.00 0.23 H new ATOM 0 HB2 ALA A 137 -3.004 1.195 -3.052 1.00 0.23 H new ATOM 0 HB3 ALA A 137 -3.182 -0.576 -3.031 1.00 0.23 H new ATOM 288 N GLU A 138 -5.285 -1.727 -0.962 1.00 0.14 N ATOM 289 CA GLU A 138 -6.273 -2.798 -0.850 1.00 0.20 C ATOM 290 C GLU A 138 -7.239 -2.442 0.259 1.00 0.19 C ATOM 291 O GLU A 138 -8.359 -2.941 0.336 1.00 0.26 O ATOM 292 CB GLU A 138 -5.614 -4.145 -0.542 1.00 0.26 C ATOM 293 CG GLU A 138 -5.052 -4.242 0.869 1.00 0.28 C ATOM 294 CD GLU A 138 -4.599 -5.642 1.221 1.00 0.37 C ATOM 295 OE1 GLU A 138 -5.440 -6.561 1.206 1.00 0.48 O ATOM 296 OE2 GLU A 138 -3.401 -5.828 1.514 1.00 0.64 O ATOM 0 H GLU A 138 -4.393 -1.916 -0.505 1.00 0.14 H new ATOM 0 HA GLU A 138 -6.793 -2.896 -1.803 1.00 0.20 H new ATOM 0 HB2 GLU A 138 -6.346 -4.939 -0.688 1.00 0.26 H new ATOM 0 HB3 GLU A 138 -4.810 -4.318 -1.257 1.00 0.26 H new ATOM 0 HG2 GLU A 138 -4.211 -3.556 0.969 1.00 0.28 H new ATOM 0 HG3 GLU A 138 -5.812 -3.920 1.581 1.00 0.28 H new ATOM 303 N LEU A 139 -6.778 -1.548 1.106 1.00 0.15 N ATOM 304 CA LEU A 139 -7.528 -1.112 2.252 1.00 0.18 C ATOM 305 C LEU A 139 -8.575 -0.087 1.821 1.00 0.16 C ATOM 306 O LEU A 139 -9.655 -0.008 2.403 1.00 0.20 O ATOM 307 CB LEU A 139 -6.554 -0.522 3.271 1.00 0.21 C ATOM 308 CG LEU A 139 -6.892 -0.764 4.743 1.00 0.30 C ATOM 309 CD1 LEU A 139 -8.294 -0.276 5.078 1.00 0.33 C ATOM 310 CD2 LEU A 139 -6.738 -2.243 5.068 1.00 0.34 C ATOM 0 H LEU A 139 -5.865 -1.103 1.014 1.00 0.15 H new ATOM 0 HA LEU A 139 -8.054 -1.949 2.710 1.00 0.18 H new ATOM 0 HB2 LEU A 139 -5.563 -0.931 3.075 1.00 0.21 H new ATOM 0 HB3 LEU A 139 -6.494 0.554 3.105 1.00 0.21 H new ATOM 0 HG LEU A 139 -6.196 -0.192 5.357 1.00 0.30 H new ATOM 0 HD11 LEU A 139 -8.502 -0.463 6.131 1.00 0.33 H new ATOM 0 HD12 LEU A 139 -8.364 0.793 4.878 1.00 0.33 H new ATOM 0 HD13 LEU A 139 -9.021 -0.808 4.464 1.00 0.33 H new ATOM 0 HD21 LEU A 139 -6.979 -2.412 6.117 1.00 0.34 H new ATOM 0 HD22 LEU A 139 -7.414 -2.825 4.442 1.00 0.34 H new ATOM 0 HD23 LEU A 139 -5.710 -2.552 4.878 1.00 0.34 H new ATOM 322 N ARG A 140 -8.263 0.675 0.772 1.00 0.13 N ATOM 323 CA ARG A 140 -9.211 1.646 0.226 1.00 0.14 C ATOM 324 C ARG A 140 -10.426 0.905 -0.293 1.00 0.16 C ATOM 325 O ARG A 140 -11.551 1.397 -0.250 1.00 0.18 O ATOM 326 CB ARG A 140 -8.604 2.443 -0.936 1.00 0.16 C ATOM 327 CG ARG A 140 -7.104 2.633 -0.857 1.00 0.18 C ATOM 328 CD ARG A 140 -6.698 3.357 0.404 1.00 0.20 C ATOM 329 NE ARG A 140 -7.157 4.746 0.417 1.00 0.28 N ATOM 330 CZ ARG A 140 -7.049 5.561 1.464 1.00 0.33 C ATOM 331 NH1 ARG A 140 -6.531 5.124 2.606 1.00 0.33 N ATOM 332 NH2 ARG A 140 -7.462 6.818 1.367 1.00 0.43 N ATOM 0 H ARG A 140 -7.367 0.639 0.286 1.00 0.13 H new ATOM 0 HA ARG A 140 -9.476 2.341 1.023 1.00 0.14 H new ATOM 0 HB2 ARG A 140 -8.844 1.936 -1.871 1.00 0.16 H new ATOM 0 HB3 ARG A 140 -9.079 3.423 -0.974 1.00 0.16 H new ATOM 0 HG2 ARG A 140 -6.612 1.661 -0.893 1.00 0.18 H new ATOM 0 HG3 ARG A 140 -6.762 3.196 -1.726 1.00 0.18 H new ATOM 0 HD2 ARG A 140 -7.106 2.833 1.269 1.00 0.20 H new ATOM 0 HD3 ARG A 140 -5.613 3.334 0.500 1.00 0.20 H new ATOM 0 HE ARG A 140 -7.588 5.114 -0.431 1.00 0.28 H new ATOM 0 HH11 ARG A 140 -6.213 4.158 2.685 1.00 0.33 H new ATOM 0 HH12 ARG A 140 -6.451 5.754 3.404 1.00 0.33 H new ATOM 0 HH21 ARG A 140 -7.861 7.158 0.492 1.00 0.43 H new ATOM 0 HH22 ARG A 140 -7.381 7.445 2.168 1.00 0.43 H new ATOM 346 N ARG A 141 -10.160 -0.292 -0.786 1.00 0.18 N ATOM 347 CA ARG A 141 -11.198 -1.178 -1.290 1.00 0.24 C ATOM 348 C ARG A 141 -12.192 -1.501 -0.183 1.00 0.26 C ATOM 349 O ARG A 141 -13.403 -1.476 -0.386 1.00 0.32 O ATOM 350 CB ARG A 141 -10.571 -2.470 -1.819 1.00 0.30 C ATOM 351 CG ARG A 141 -9.505 -2.243 -2.874 1.00 0.35 C ATOM 352 CD ARG A 141 -10.058 -1.524 -4.093 1.00 1.03 C ATOM 353 NE ARG A 141 -9.016 -1.264 -5.081 1.00 1.09 N ATOM 354 CZ ARG A 141 -9.229 -0.686 -6.261 1.00 1.95 C ATOM 355 NH1 ARG A 141 -10.447 -0.267 -6.592 1.00 2.86 N ATOM 356 NH2 ARG A 141 -8.220 -0.516 -7.103 1.00 1.95 N ATOM 0 H ARG A 141 -9.218 -0.678 -0.849 1.00 0.18 H new ATOM 0 HA ARG A 141 -11.724 -0.678 -2.104 1.00 0.24 H new ATOM 0 HB2 ARG A 141 -10.133 -3.019 -0.985 1.00 0.30 H new ATOM 0 HB3 ARG A 141 -11.356 -3.099 -2.238 1.00 0.30 H new ATOM 0 HG2 ARG A 141 -8.690 -1.659 -2.447 1.00 0.35 H new ATOM 0 HG3 ARG A 141 -9.085 -3.202 -3.178 1.00 0.35 H new ATOM 0 HD2 ARG A 141 -10.847 -2.126 -4.545 1.00 1.03 H new ATOM 0 HD3 ARG A 141 -10.512 -0.582 -3.786 1.00 1.03 H new ATOM 0 HE ARG A 141 -8.062 -1.543 -4.852 1.00 1.09 H new ATOM 0 HH11 ARG A 141 -11.223 -0.388 -5.941 1.00 2.86 H new ATOM 0 HH12 ARG A 141 -10.606 0.175 -7.497 1.00 2.86 H new ATOM 0 HH21 ARG A 141 -7.283 -0.828 -6.846 1.00 1.95 H new ATOM 0 HH22 ARG A 141 -8.380 -0.073 -8.008 1.00 1.95 H new ATOM 370 N GLN A 142 -11.655 -1.768 1.000 1.00 0.25 N ATOM 371 CA GLN A 142 -12.458 -2.104 2.168 1.00 0.29 C ATOM 372 C GLN A 142 -13.164 -0.870 2.712 1.00 0.26 C ATOM 373 O GLN A 142 -14.119 -0.969 3.483 1.00 0.34 O ATOM 374 CB GLN A 142 -11.559 -2.699 3.240 1.00 0.34 C ATOM 375 CG GLN A 142 -10.770 -3.888 2.740 1.00 0.39 C ATOM 376 CD GLN A 142 -9.609 -4.238 3.636 1.00 0.43 C ATOM 377 OE1 GLN A 142 -9.659 -4.044 4.852 1.00 0.47 O ATOM 378 NE2 GLN A 142 -8.549 -4.741 3.031 1.00 0.43 N ATOM 0 H GLN A 142 -10.651 -1.758 1.177 1.00 0.25 H new ATOM 0 HA GLN A 142 -13.217 -2.830 1.877 1.00 0.29 H new ATOM 0 HB2 GLN A 142 -10.870 -1.934 3.597 1.00 0.34 H new ATOM 0 HB3 GLN A 142 -12.167 -3.003 4.092 1.00 0.34 H new ATOM 0 HG2 GLN A 142 -11.433 -4.750 2.659 1.00 0.39 H new ATOM 0 HG3 GLN A 142 -10.398 -3.676 1.738 1.00 0.39 H new ATOM 0 HE21 GLN A 142 -8.558 -4.883 2.021 1.00 0.43 H new ATOM 0 HE22 GLN A 142 -7.721 -4.988 3.574 1.00 0.43 H new ATOM 387 N GLN A 143 -12.667 0.290 2.313 1.00 0.25 N ATOM 388 CA GLN A 143 -13.272 1.561 2.677 1.00 0.25 C ATOM 389 C GLN A 143 -14.430 1.883 1.736 1.00 0.27 C ATOM 390 O GLN A 143 -15.164 2.850 1.942 1.00 0.40 O ATOM 391 CB GLN A 143 -12.227 2.677 2.621 1.00 0.24 C ATOM 392 CG GLN A 143 -11.149 2.573 3.687 1.00 0.29 C ATOM 393 CD GLN A 143 -10.115 3.677 3.575 1.00 0.30 C ATOM 394 OE1 GLN A 143 -10.407 4.779 3.110 1.00 0.35 O ATOM 395 NE2 GLN A 143 -8.900 3.392 4.011 1.00 0.32 N ATOM 0 H GLN A 143 -11.835 0.377 1.729 1.00 0.25 H new ATOM 0 HA GLN A 143 -13.656 1.486 3.695 1.00 0.25 H new ATOM 0 HB2 GLN A 143 -11.754 2.668 1.639 1.00 0.24 H new ATOM 0 HB3 GLN A 143 -12.732 3.638 2.723 1.00 0.24 H new ATOM 0 HG2 GLN A 143 -11.612 2.612 4.673 1.00 0.29 H new ATOM 0 HG3 GLN A 143 -10.654 1.606 3.605 1.00 0.29 H new ATOM 0 HE21 GLN A 143 -8.698 2.467 4.390 1.00 0.32 H new ATOM 0 HE22 GLN A 143 -8.165 4.097 3.969 1.00 0.32 H new ATOM 404 N GLY A 144 -14.577 1.067 0.699 1.00 0.43 N ATOM 405 CA GLY A 144 -15.652 1.256 -0.250 1.00 0.49 C ATOM 406 C GLY A 144 -15.282 2.231 -1.343 1.00 1.09 C ATOM 407 O GLY A 144 -14.397 1.959 -2.161 1.00 2.01 O ATOM 0 H GLY A 144 -13.966 0.275 0.500 1.00 0.43 H new ATOM 0 HA2 GLY A 144 -15.915 0.296 -0.695 1.00 0.49 H new ATOM 0 HA3 GLY A 144 -16.537 1.618 0.273 1.00 0.49 H new ATOM 411 N GLN A 145 -15.948 3.374 -1.352 1.00 1.69 N ATOM 412 CA GLN A 145 -15.696 4.399 -2.350 1.00 2.65 C ATOM 413 C GLN A 145 -14.714 5.428 -1.800 1.00 3.57 C ATOM 414 O GLN A 145 -15.062 6.587 -1.574 1.00 4.44 O ATOM 415 CB GLN A 145 -17.005 5.075 -2.758 1.00 3.33 C ATOM 416 CG GLN A 145 -18.072 4.099 -3.227 1.00 3.56 C ATOM 417 CD GLN A 145 -19.315 4.799 -3.734 1.00 4.55 C ATOM 418 OE1 GLN A 145 -19.240 5.902 -4.273 1.00 5.06 O ATOM 419 NE2 GLN A 145 -20.466 4.173 -3.557 1.00 5.20 N ATOM 0 H GLN A 145 -16.671 3.616 -0.675 1.00 1.69 H new ATOM 0 HA GLN A 145 -15.259 3.933 -3.234 1.00 2.65 H new ATOM 0 HB2 GLN A 145 -17.391 5.643 -1.911 1.00 3.33 H new ATOM 0 HB3 GLN A 145 -16.802 5.790 -3.555 1.00 3.33 H new ATOM 0 HG2 GLN A 145 -17.663 3.472 -4.019 1.00 3.56 H new ATOM 0 HG3 GLN A 145 -18.342 3.437 -2.404 1.00 3.56 H new ATOM 0 HE21 GLN A 145 -20.485 3.259 -3.105 1.00 5.20 H new ATOM 0 HE22 GLN A 145 -21.335 4.604 -3.872 1.00 5.20 H new ATOM 428 N ALA A 146 -13.482 4.991 -1.583 1.00 3.76 N ATOM 429 CA ALA A 146 -12.471 5.828 -0.955 1.00 5.03 C ATOM 430 C ALA A 146 -11.631 6.570 -1.985 1.00 5.70 C ATOM 431 O ALA A 146 -10.703 7.296 -1.630 1.00 6.34 O ATOM 432 CB ALA A 146 -11.579 4.985 -0.059 1.00 5.58 C ATOM 0 H ALA A 146 -13.158 4.057 -1.834 1.00 3.76 H new ATOM 0 HA ALA A 146 -12.987 6.575 -0.352 1.00 5.03 H new ATOM 0 HB1 ALA A 146 -10.826 5.621 0.406 1.00 5.58 H new ATOM 0 HB2 ALA A 146 -12.183 4.512 0.715 1.00 5.58 H new ATOM 0 HB3 ALA A 146 -11.087 4.216 -0.655 1.00 5.58 H new ATOM 438 N LYS A 147 -11.942 6.387 -3.258 1.00 5.87 N ATOM 439 CA LYS A 147 -11.210 7.072 -4.311 1.00 6.79 C ATOM 440 C LYS A 147 -12.152 7.926 -5.143 1.00 7.23 C ATOM 441 O LYS A 147 -13.061 7.408 -5.793 1.00 7.60 O ATOM 442 CB LYS A 147 -10.484 6.069 -5.209 1.00 7.57 C ATOM 443 CG LYS A 147 -9.545 6.731 -6.206 1.00 8.49 C ATOM 444 CD LYS A 147 -8.801 5.710 -7.051 1.00 9.32 C ATOM 445 CE LYS A 147 -9.734 4.947 -7.975 1.00 9.78 C ATOM 446 NZ LYS A 147 -8.991 4.010 -8.858 1.00 10.43 N ATOM 0 H LYS A 147 -12.690 5.775 -3.585 1.00 5.87 H new ATOM 0 HA LYS A 147 -10.468 7.718 -3.842 1.00 6.79 H new ATOM 0 HB2 LYS A 147 -9.915 5.379 -4.586 1.00 7.57 H new ATOM 0 HB3 LYS A 147 -11.221 5.476 -5.751 1.00 7.57 H new ATOM 0 HG2 LYS A 147 -10.116 7.394 -6.857 1.00 8.49 H new ATOM 0 HG3 LYS A 147 -8.826 7.351 -5.671 1.00 8.49 H new ATOM 0 HD2 LYS A 147 -8.039 6.216 -7.643 1.00 9.32 H new ATOM 0 HD3 LYS A 147 -8.283 5.007 -6.398 1.00 9.32 H new ATOM 0 HE2 LYS A 147 -10.458 4.390 -7.381 1.00 9.78 H new ATOM 0 HE3 LYS A 147 -10.298 5.652 -8.586 1.00 9.78 H new ATOM 0 HZ1 LYS A 147 -9.662 3.508 -9.474 1.00 10.43 H new ATOM 0 HZ2 LYS A 147 -8.317 4.545 -9.443 1.00 10.43 H new ATOM 0 HZ3 LYS A 147 -8.473 3.321 -8.276 1.00 10.43 H new ATOM 460 N HIS A 148 -11.940 9.230 -5.116 1.00 7.52 N ATOM 461 CA HIS A 148 -12.763 10.150 -5.889 1.00 8.27 C ATOM 462 C HIS A 148 -11.947 10.787 -7.012 1.00 9.37 C ATOM 463 O HIS A 148 -11.356 11.858 -6.795 1.00 9.96 O ATOM 464 CB HIS A 148 -13.407 11.222 -4.986 1.00 8.32 C ATOM 465 CG HIS A 148 -12.484 11.852 -3.979 1.00 8.56 C ATOM 466 ND1 HIS A 148 -12.421 11.444 -2.664 1.00 8.71 N ATOM 467 CD2 HIS A 148 -11.605 12.877 -4.091 1.00 8.95 C ATOM 468 CE1 HIS A 148 -11.546 12.188 -2.015 1.00 9.19 C ATOM 469 NE2 HIS A 148 -11.037 13.065 -2.856 1.00 9.33 N ATOM 470 OXT HIS A 148 -11.891 10.195 -8.111 1.00 9.82 O ATOM 0 H HIS A 148 -11.206 9.678 -4.568 1.00 7.52 H new ATOM 0 HA HIS A 148 -13.574 9.579 -6.342 1.00 8.27 H new ATOM 0 HB2 HIS A 148 -13.818 12.008 -5.619 1.00 8.32 H new ATOM 0 HB3 HIS A 148 -14.245 10.770 -4.454 1.00 8.32 H new ATOM 0 HD2 HIS A 148 -11.391 13.442 -4.986 1.00 8.95 H new ATOM 0 HE1 HIS A 148 -11.290 12.094 -0.970 1.00 9.19 H new ATOM 0 HE2 HIS A 148 -10.335 13.769 -2.627 1.00 9.33 H new TER 479 HIS A 148