USER MOD reduce.3.24.130724 H: found=0, std=0, add=193, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 190 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 106 CYS SG : rot -163:sc= -6.35! USER MOD Set 1.2: A 109 CYS SG : rot -97:sc= -4.57! USER MOD Set 1.3: A 122 HIS : no HE2:sc= -1.8 K(o=-24,f=-33!) USER MOD Set 1.4: A 126 HIS : no HE2:sc= -11.4! C(o=-24!,f=-30!) USER MOD Single : A 110 THR OG1 : rot -81:sc= -1.64! USER MOD Single : A 116 GLN : amide:sc= -0.875 K(o=-0.88,f=-0.21) USER MOD Single : A 120 LYS NZ :NH3+ 149:sc= -0.358 (180deg=-1.34!) USER MOD Single : A 123 TYR OH : rot 180:sc= 0 USER MOD Single : A 125 SER OG : rot -58:sc= 0.0649! USER MOD ----------------------------------------------------------------- ATOM 36 N PHE A 104 2.102 -5.761 -0.496 1.00 0.00 N ATOM 37 CA PHE A 104 1.749 -7.061 0.048 1.00 0.00 C ATOM 38 C PHE A 104 1.446 -6.965 1.544 1.00 0.00 C ATOM 39 O PHE A 104 2.350 -6.759 2.353 1.00 0.00 O ATOM 40 CB PHE A 104 2.958 -7.974 -0.158 1.00 0.00 C ATOM 41 CG PHE A 104 3.575 -7.886 -1.556 1.00 0.00 C ATOM 42 CD1 PHE A 104 2.832 -8.210 -2.648 1.00 0.00 C ATOM 43 CD2 PHE A 104 4.865 -7.483 -1.707 1.00 0.00 C ATOM 44 CE1 PHE A 104 3.404 -8.128 -3.945 1.00 0.00 C ATOM 45 CE2 PHE A 104 5.437 -7.401 -3.003 1.00 0.00 C ATOM 46 CZ PHE A 104 4.694 -7.725 -4.096 1.00 0.00 C ATOM 0 HA PHE A 104 0.859 -7.445 -0.451 1.00 0.00 H new ATOM 0 HB2 PHE A 104 3.720 -7.723 0.580 1.00 0.00 H new ATOM 0 HB3 PHE A 104 2.658 -9.005 0.031 1.00 0.00 H new ATOM 0 HD1 PHE A 104 1.807 -8.530 -2.529 1.00 0.00 H new ATOM 0 HD2 PHE A 104 5.455 -7.225 -0.840 1.00 0.00 H new ATOM 0 HE1 PHE A 104 2.814 -8.386 -4.812 1.00 0.00 H new ATOM 0 HE2 PHE A 104 6.462 -7.082 -3.122 1.00 0.00 H new ATOM 0 HZ PHE A 104 5.129 -7.662 -5.083 1.00 0.00 H new ATOM 56 N VAL A 105 0.170 -7.119 1.868 1.00 0.00 N ATOM 57 CA VAL A 105 -0.263 -7.053 3.253 1.00 0.00 C ATOM 58 C VAL A 105 -1.192 -8.231 3.549 1.00 0.00 C ATOM 59 O VAL A 105 -1.892 -8.714 2.660 1.00 0.00 O ATOM 60 CB VAL A 105 -0.911 -5.695 3.535 1.00 0.00 C ATOM 61 CG1 VAL A 105 -1.500 -5.652 4.946 1.00 0.00 C ATOM 62 CG2 VAL A 105 0.089 -4.557 3.322 1.00 0.00 C ATOM 0 H VAL A 105 -0.577 -7.289 1.195 1.00 0.00 H new ATOM 0 HA VAL A 105 0.592 -7.136 3.924 1.00 0.00 H new ATOM 0 HB VAL A 105 -1.729 -5.559 2.827 1.00 0.00 H new ATOM 0 HG11 VAL A 105 -1.954 -4.677 5.121 1.00 0.00 H new ATOM 0 HG12 VAL A 105 -2.258 -6.429 5.048 1.00 0.00 H new ATOM 0 HG13 VAL A 105 -0.708 -5.820 5.676 1.00 0.00 H new ATOM 0 HG21 VAL A 105 -0.396 -3.603 3.529 1.00 0.00 H new ATOM 0 HG22 VAL A 105 0.937 -4.687 3.995 1.00 0.00 H new ATOM 0 HG23 VAL A 105 0.440 -4.569 2.290 1.00 0.00 H new ATOM 72 N CYS A 106 -1.171 -8.661 4.804 1.00 0.00 N ATOM 73 CA CYS A 106 -2.002 -9.773 5.228 1.00 0.00 C ATOM 74 C CYS A 106 -3.258 -9.208 5.895 1.00 0.00 C ATOM 75 O CYS A 106 -3.228 -8.838 7.068 1.00 0.00 O ATOM 76 CB CYS A 106 -1.244 -10.727 6.153 1.00 0.00 C ATOM 77 SG CYS A 106 -2.350 -12.076 6.705 1.00 0.00 S ATOM 0 H CYS A 106 -0.591 -8.258 5.540 1.00 0.00 H new ATOM 0 HA CYS A 106 -2.289 -10.367 4.360 1.00 0.00 H new ATOM 0 HB2 CYS A 106 -0.382 -11.143 5.632 1.00 0.00 H new ATOM 0 HB3 CYS A 106 -0.862 -10.182 7.017 1.00 0.00 H new ATOM 0 HG CYS A 106 -1.835 -12.661 7.745 1.00 0.00 H new ATOM 82 N GLU A 107 -4.331 -9.158 5.119 1.00 0.00 N ATOM 83 CA GLU A 107 -5.594 -8.644 5.622 1.00 0.00 C ATOM 84 C GLU A 107 -5.977 -9.354 6.921 1.00 0.00 C ATOM 85 O GLU A 107 -6.806 -8.858 7.683 1.00 0.00 O ATOM 86 CB GLU A 107 -6.698 -8.786 4.573 1.00 0.00 C ATOM 87 CG GLU A 107 -6.451 -7.853 3.386 1.00 0.00 C ATOM 88 CD GLU A 107 -6.673 -6.391 3.781 1.00 0.00 C ATOM 89 OE1 GLU A 107 -7.833 -6.062 4.109 1.00 0.00 O ATOM 90 OE2 GLU A 107 -5.677 -5.637 3.749 1.00 0.00 O ATOM 0 H GLU A 107 -4.352 -9.465 4.146 1.00 0.00 H new ATOM 0 HA GLU A 107 -5.474 -7.582 5.835 1.00 0.00 H new ATOM 0 HB2 GLU A 107 -6.743 -9.818 4.225 1.00 0.00 H new ATOM 0 HB3 GLU A 107 -7.664 -8.559 5.024 1.00 0.00 H new ATOM 0 HG2 GLU A 107 -5.432 -7.984 3.022 1.00 0.00 H new ATOM 0 HG3 GLU A 107 -7.119 -8.117 2.566 1.00 0.00 H new ATOM 97 N VAL A 108 -5.355 -10.504 7.136 1.00 0.00 N ATOM 98 CA VAL A 108 -5.621 -11.287 8.331 1.00 0.00 C ATOM 99 C VAL A 108 -5.118 -10.523 9.558 1.00 0.00 C ATOM 100 O VAL A 108 -5.914 -9.993 10.332 1.00 0.00 O ATOM 101 CB VAL A 108 -4.996 -12.677 8.196 1.00 0.00 C ATOM 102 CG1 VAL A 108 -5.058 -13.438 9.522 1.00 0.00 C ATOM 103 CG2 VAL A 108 -5.667 -13.473 7.074 1.00 0.00 C ATOM 0 H VAL A 108 -4.668 -10.912 6.503 1.00 0.00 H new ATOM 0 HA VAL A 108 -6.693 -11.438 8.458 1.00 0.00 H new ATOM 0 HB VAL A 108 -3.946 -12.548 7.934 1.00 0.00 H new ATOM 0 HG11 VAL A 108 -4.607 -14.423 9.398 1.00 0.00 H new ATOM 0 HG12 VAL A 108 -4.513 -12.883 10.286 1.00 0.00 H new ATOM 0 HG13 VAL A 108 -6.098 -13.551 9.828 1.00 0.00 H new ATOM 0 HG21 VAL A 108 -5.204 -14.457 6.999 1.00 0.00 H new ATOM 0 HG22 VAL A 108 -6.729 -13.587 7.293 1.00 0.00 H new ATOM 0 HG23 VAL A 108 -5.547 -12.943 6.129 1.00 0.00 H new ATOM 113 N CYS A 109 -3.801 -10.492 9.698 1.00 0.00 N ATOM 114 CA CYS A 109 -3.184 -9.801 10.817 1.00 0.00 C ATOM 115 C CYS A 109 -2.801 -8.393 10.361 1.00 0.00 C ATOM 116 O CYS A 109 -2.674 -7.484 11.181 1.00 0.00 O ATOM 117 CB CYS A 109 -1.980 -10.573 11.363 1.00 0.00 C ATOM 118 SG CYS A 109 -0.622 -10.560 10.137 1.00 0.00 S ATOM 0 H CYS A 109 -3.144 -10.934 9.055 1.00 0.00 H new ATOM 0 HA CYS A 109 -3.893 -9.733 11.642 1.00 0.00 H new ATOM 0 HB2 CYS A 109 -1.642 -10.124 12.297 1.00 0.00 H new ATOM 0 HB3 CYS A 109 -2.268 -11.600 11.589 1.00 0.00 H new ATOM 0 HG CYS A 109 -0.644 -11.666 9.454 1.00 0.00 H new ATOM 123 N THR A 110 -2.624 -8.255 9.055 1.00 0.00 N ATOM 124 CA THR A 110 -2.258 -6.973 8.481 1.00 0.00 C ATOM 125 C THR A 110 -0.738 -6.862 8.348 1.00 0.00 C ATOM 126 O THR A 110 -0.194 -5.761 8.284 1.00 0.00 O ATOM 127 CB THR A 110 -2.873 -5.873 9.348 1.00 0.00 C ATOM 128 OG1 THR A 110 -2.108 -5.908 10.550 1.00 0.00 O ATOM 129 CG2 THR A 110 -4.295 -6.211 9.800 1.00 0.00 C ATOM 0 H THR A 110 -2.728 -9.011 8.378 1.00 0.00 H new ATOM 0 HA THR A 110 -2.650 -6.867 7.470 1.00 0.00 H new ATOM 0 HB THR A 110 -2.882 -4.935 8.792 1.00 0.00 H new ATOM 0 HG1 THR A 110 -2.438 -6.628 11.127 1.00 0.00 H new ATOM 0 HG21 THR A 110 -4.685 -5.398 10.412 1.00 0.00 H new ATOM 0 HG22 THR A 110 -4.932 -6.345 8.926 1.00 0.00 H new ATOM 0 HG23 THR A 110 -4.282 -7.131 10.384 1.00 0.00 H new ATOM 137 N ARG A 111 -0.094 -8.020 8.310 1.00 0.00 N ATOM 138 CA ARG A 111 1.353 -8.067 8.186 1.00 0.00 C ATOM 139 C ARG A 111 1.770 -7.816 6.735 1.00 0.00 C ATOM 140 O ARG A 111 1.256 -8.454 5.819 1.00 0.00 O ATOM 141 CB ARG A 111 1.901 -9.422 8.638 1.00 0.00 C ATOM 142 CG ARG A 111 2.359 -9.369 10.098 1.00 0.00 C ATOM 143 CD ARG A 111 3.847 -9.702 10.217 1.00 0.00 C ATOM 144 NE ARG A 111 4.559 -8.602 10.906 1.00 0.00 N ATOM 145 CZ ARG A 111 5.875 -8.601 11.161 1.00 0.00 C ATOM 146 NH1 ARG A 111 6.441 -9.655 11.764 1.00 0.00 N ATOM 147 NH2 ARG A 111 6.624 -7.547 10.810 1.00 0.00 N ATOM 0 H ARG A 111 -0.548 -8.932 8.363 1.00 0.00 H new ATOM 0 HA ARG A 111 1.766 -7.288 8.827 1.00 0.00 H new ATOM 0 HB2 ARG A 111 1.133 -10.186 8.522 1.00 0.00 H new ATOM 0 HB3 ARG A 111 2.737 -9.711 8.001 1.00 0.00 H new ATOM 0 HG2 ARG A 111 2.171 -8.376 10.506 1.00 0.00 H new ATOM 0 HG3 ARG A 111 1.776 -10.073 10.692 1.00 0.00 H new ATOM 0 HD2 ARG A 111 3.977 -10.632 10.770 1.00 0.00 H new ATOM 0 HD3 ARG A 111 4.274 -9.858 9.226 1.00 0.00 H new ATOM 0 HE ARG A 111 4.014 -7.794 11.206 1.00 0.00 H new ATOM 0 HH11 ARG A 111 5.871 -10.458 12.029 1.00 0.00 H new ATOM 0 HH12 ARG A 111 7.442 -9.654 11.958 1.00 0.00 H new ATOM 0 HH21 ARG A 111 6.193 -6.746 10.349 1.00 0.00 H new ATOM 0 HH22 ARG A 111 7.625 -7.546 11.004 1.00 0.00 H new ATOM 161 N ALA A 112 2.698 -6.884 6.573 1.00 0.00 N ATOM 162 CA ALA A 112 3.190 -6.540 5.250 1.00 0.00 C ATOM 163 C ALA A 112 4.512 -7.268 4.996 1.00 0.00 C ATOM 164 O ALA A 112 5.349 -7.373 5.892 1.00 0.00 O ATOM 165 CB ALA A 112 3.331 -5.021 5.136 1.00 0.00 C ATOM 0 H ALA A 112 3.122 -6.357 7.336 1.00 0.00 H new ATOM 0 HA ALA A 112 2.484 -6.861 4.484 1.00 0.00 H new ATOM 0 HB1 ALA A 112 3.700 -4.763 4.143 1.00 0.00 H new ATOM 0 HB2 ALA A 112 2.360 -4.552 5.295 1.00 0.00 H new ATOM 0 HB3 ALA A 112 4.034 -4.663 5.889 1.00 0.00 H new ATOM 171 N PHE A 113 4.658 -7.755 3.773 1.00 0.00 N ATOM 172 CA PHE A 113 5.863 -8.470 3.391 1.00 0.00 C ATOM 173 C PHE A 113 6.449 -7.904 2.095 1.00 0.00 C ATOM 174 O PHE A 113 5.744 -7.261 1.319 1.00 0.00 O ATOM 175 CB PHE A 113 5.463 -9.929 3.160 1.00 0.00 C ATOM 176 CG PHE A 113 5.049 -10.668 4.435 1.00 0.00 C ATOM 177 CD1 PHE A 113 6.000 -11.167 5.270 1.00 0.00 C ATOM 178 CD2 PHE A 113 3.731 -10.827 4.731 1.00 0.00 C ATOM 179 CE1 PHE A 113 5.615 -11.854 6.452 1.00 0.00 C ATOM 180 CE2 PHE A 113 3.348 -11.513 5.913 1.00 0.00 C ATOM 181 CZ PHE A 113 4.297 -12.012 6.749 1.00 0.00 C ATOM 0 H PHE A 113 3.961 -7.668 3.033 1.00 0.00 H new ATOM 0 HA PHE A 113 6.617 -8.373 4.173 1.00 0.00 H new ATOM 0 HB2 PHE A 113 4.637 -9.961 2.449 1.00 0.00 H new ATOM 0 HB3 PHE A 113 6.299 -10.457 2.701 1.00 0.00 H new ATOM 0 HD1 PHE A 113 7.046 -11.041 5.034 1.00 0.00 H new ATOM 0 HD2 PHE A 113 2.976 -10.432 4.067 1.00 0.00 H new ATOM 0 HE1 PHE A 113 6.369 -12.251 7.115 1.00 0.00 H new ATOM 0 HE2 PHE A 113 2.302 -11.639 6.149 1.00 0.00 H new ATOM 0 HZ PHE A 113 4.005 -12.534 7.648 1.00 0.00 H new ATOM 191 N ALA A 114 7.733 -8.164 1.901 1.00 0.00 N ATOM 192 CA ALA A 114 8.422 -7.689 0.714 1.00 0.00 C ATOM 193 C ALA A 114 8.164 -8.657 -0.442 1.00 0.00 C ATOM 194 O ALA A 114 7.898 -8.233 -1.566 1.00 0.00 O ATOM 195 CB ALA A 114 9.913 -7.527 1.018 1.00 0.00 C ATOM 0 H ALA A 114 8.315 -8.698 2.547 1.00 0.00 H new ATOM 0 HA ALA A 114 8.043 -6.711 0.416 1.00 0.00 H new ATOM 0 HB1 ALA A 114 10.429 -7.171 0.127 1.00 0.00 H new ATOM 0 HB2 ALA A 114 10.044 -6.807 1.826 1.00 0.00 H new ATOM 0 HB3 ALA A 114 10.330 -8.488 1.319 1.00 0.00 H new ATOM 201 N ARG A 115 8.253 -9.942 -0.127 1.00 0.00 N ATOM 202 CA ARG A 115 8.033 -10.975 -1.126 1.00 0.00 C ATOM 203 C ARG A 115 6.646 -11.595 -0.948 1.00 0.00 C ATOM 204 O ARG A 115 6.304 -12.062 0.137 1.00 0.00 O ATOM 205 CB ARG A 115 9.093 -12.073 -1.025 1.00 0.00 C ATOM 206 CG ARG A 115 10.261 -11.628 -0.140 1.00 0.00 C ATOM 207 CD ARG A 115 9.958 -11.884 1.337 1.00 0.00 C ATOM 208 NE ARG A 115 10.750 -13.036 1.824 1.00 0.00 N ATOM 209 CZ ARG A 115 11.028 -14.121 1.088 1.00 0.00 C ATOM 210 NH1 ARG A 115 10.033 -14.874 0.601 1.00 0.00 N ATOM 211 NH2 ARG A 115 12.303 -14.453 0.841 1.00 0.00 N ATOM 0 H ARG A 115 8.474 -10.291 0.806 1.00 0.00 H new ATOM 0 HA ARG A 115 8.103 -10.509 -2.109 1.00 0.00 H new ATOM 0 HB2 ARG A 115 8.646 -12.979 -0.615 1.00 0.00 H new ATOM 0 HB3 ARG A 115 9.460 -12.321 -2.021 1.00 0.00 H new ATOM 0 HG2 ARG A 115 11.165 -12.165 -0.428 1.00 0.00 H new ATOM 0 HG3 ARG A 115 10.457 -10.567 -0.296 1.00 0.00 H new ATOM 0 HD2 ARG A 115 10.193 -10.996 1.924 1.00 0.00 H new ATOM 0 HD3 ARG A 115 8.894 -12.081 1.470 1.00 0.00 H new ATOM 0 HE ARG A 115 11.106 -13.002 2.779 1.00 0.00 H new ATOM 0 HH11 ARG A 115 9.063 -14.622 0.790 1.00 0.00 H new ATOM 0 HH12 ARG A 115 10.245 -15.700 0.041 1.00 0.00 H new ATOM 0 HH21 ARG A 115 13.060 -13.880 1.213 1.00 0.00 H new ATOM 0 HH22 ARG A 115 12.516 -15.279 0.281 1.00 0.00 H new ATOM 225 N GLN A 116 5.885 -11.583 -2.033 1.00 0.00 N ATOM 226 CA GLN A 116 4.543 -12.140 -2.011 1.00 0.00 C ATOM 227 C GLN A 116 4.557 -13.535 -1.383 1.00 0.00 C ATOM 228 O GLN A 116 3.678 -13.872 -0.591 1.00 0.00 O ATOM 229 CB GLN A 116 3.943 -12.178 -3.418 1.00 0.00 C ATOM 230 CG GLN A 116 2.896 -11.076 -3.597 1.00 0.00 C ATOM 231 CD GLN A 116 1.532 -11.669 -3.961 1.00 0.00 C ATOM 232 OE1 GLN A 116 0.493 -11.228 -3.500 1.00 0.00 O ATOM 233 NE2 GLN A 116 1.596 -12.691 -4.809 1.00 0.00 N ATOM 0 H GLN A 116 6.172 -11.197 -2.932 1.00 0.00 H new ATOM 0 HA GLN A 116 3.913 -11.495 -1.400 1.00 0.00 H new ATOM 0 HB2 GLN A 116 4.734 -12.057 -4.158 1.00 0.00 H new ATOM 0 HB3 GLN A 116 3.486 -13.151 -3.596 1.00 0.00 H new ATOM 0 HG2 GLN A 116 2.811 -10.497 -2.677 1.00 0.00 H new ATOM 0 HG3 GLN A 116 3.217 -10.387 -4.378 1.00 0.00 H new ATOM 0 HE21 GLN A 116 2.501 -13.010 -5.156 1.00 0.00 H new ATOM 0 HE22 GLN A 116 0.741 -13.157 -5.112 1.00 0.00 H new ATOM 242 N GLU A 117 5.564 -14.308 -1.761 1.00 0.00 N ATOM 243 CA GLU A 117 5.704 -15.660 -1.245 1.00 0.00 C ATOM 244 C GLU A 117 5.650 -15.651 0.284 1.00 0.00 C ATOM 245 O GLU A 117 4.991 -16.494 0.890 1.00 0.00 O ATOM 246 CB GLU A 117 6.997 -16.306 -1.744 1.00 0.00 C ATOM 247 CG GLU A 117 7.539 -17.309 -0.724 1.00 0.00 C ATOM 248 CD GLU A 117 8.330 -18.422 -1.415 1.00 0.00 C ATOM 249 OE1 GLU A 117 7.747 -19.052 -2.323 1.00 0.00 O ATOM 250 OE2 GLU A 117 9.499 -18.616 -1.020 1.00 0.00 O ATOM 0 H GLU A 117 6.291 -14.025 -2.418 1.00 0.00 H new ATOM 0 HA GLU A 117 4.872 -16.258 -1.616 1.00 0.00 H new ATOM 0 HB2 GLU A 117 6.813 -16.810 -2.693 1.00 0.00 H new ATOM 0 HB3 GLU A 117 7.744 -15.535 -1.933 1.00 0.00 H new ATOM 0 HG2 GLU A 117 8.179 -16.794 -0.007 1.00 0.00 H new ATOM 0 HG3 GLU A 117 6.713 -17.742 -0.160 1.00 0.00 H new ATOM 257 N ALA A 118 6.353 -14.690 0.865 1.00 0.00 N ATOM 258 CA ALA A 118 6.394 -14.561 2.311 1.00 0.00 C ATOM 259 C ALA A 118 4.973 -14.355 2.841 1.00 0.00 C ATOM 260 O ALA A 118 4.678 -14.695 3.985 1.00 0.00 O ATOM 261 CB ALA A 118 7.332 -13.415 2.695 1.00 0.00 C ATOM 0 H ALA A 118 6.899 -13.993 0.359 1.00 0.00 H new ATOM 0 HA ALA A 118 6.787 -15.470 2.767 1.00 0.00 H new ATOM 0 HB1 ALA A 118 7.363 -13.318 3.780 1.00 0.00 H new ATOM 0 HB2 ALA A 118 8.334 -13.624 2.321 1.00 0.00 H new ATOM 0 HB3 ALA A 118 6.968 -12.485 2.258 1.00 0.00 H new ATOM 267 N LEU A 119 4.131 -13.798 1.983 1.00 0.00 N ATOM 268 CA LEU A 119 2.749 -13.543 2.349 1.00 0.00 C ATOM 269 C LEU A 119 1.938 -14.830 2.194 1.00 0.00 C ATOM 270 O LEU A 119 1.450 -15.384 3.179 1.00 0.00 O ATOM 271 CB LEU A 119 2.191 -12.364 1.548 1.00 0.00 C ATOM 272 CG LEU A 119 0.666 -12.256 1.489 1.00 0.00 C ATOM 273 CD1 LEU A 119 0.066 -12.183 2.894 1.00 0.00 C ATOM 274 CD2 LEU A 119 0.234 -11.073 0.620 1.00 0.00 C ATOM 0 H LEU A 119 4.380 -13.516 1.035 1.00 0.00 H new ATOM 0 HA LEU A 119 2.681 -13.248 3.396 1.00 0.00 H new ATOM 0 HB2 LEU A 119 2.585 -11.442 1.975 1.00 0.00 H new ATOM 0 HB3 LEU A 119 2.571 -12.431 0.528 1.00 0.00 H new ATOM 0 HG LEU A 119 0.278 -13.160 1.020 1.00 0.00 H new ATOM 0 HD11 LEU A 119 -1.019 -12.107 2.823 1.00 0.00 H new ATOM 0 HD12 LEU A 119 0.331 -13.082 3.450 1.00 0.00 H new ATOM 0 HD13 LEU A 119 0.458 -11.308 3.412 1.00 0.00 H new ATOM 0 HD21 LEU A 119 -0.854 -11.019 0.595 1.00 0.00 H new ATOM 0 HD22 LEU A 119 0.634 -10.149 1.038 1.00 0.00 H new ATOM 0 HD23 LEU A 119 0.614 -11.207 -0.393 1.00 0.00 H new ATOM 286 N LYS A 120 1.818 -15.271 0.950 1.00 0.00 N ATOM 287 CA LYS A 120 1.075 -16.483 0.652 1.00 0.00 C ATOM 288 C LYS A 120 1.253 -17.480 1.800 1.00 0.00 C ATOM 289 O LYS A 120 0.283 -17.859 2.454 1.00 0.00 O ATOM 290 CB LYS A 120 1.481 -17.039 -0.713 1.00 0.00 C ATOM 291 CG LYS A 120 1.300 -18.558 -0.763 1.00 0.00 C ATOM 292 CD LYS A 120 1.444 -19.081 -2.193 1.00 0.00 C ATOM 293 CE LYS A 120 2.913 -19.340 -2.537 1.00 0.00 C ATOM 294 NZ LYS A 120 3.512 -20.286 -1.571 1.00 0.00 N ATOM 0 H LYS A 120 2.224 -14.809 0.136 1.00 0.00 H new ATOM 0 HA LYS A 120 0.009 -16.268 0.578 1.00 0.00 H new ATOM 0 HB2 LYS A 120 0.880 -16.572 -1.493 1.00 0.00 H new ATOM 0 HB3 LYS A 120 2.521 -16.786 -0.918 1.00 0.00 H new ATOM 0 HG2 LYS A 120 2.039 -19.037 -0.121 1.00 0.00 H new ATOM 0 HG3 LYS A 120 0.318 -18.824 -0.372 1.00 0.00 H new ATOM 0 HD2 LYS A 120 0.872 -20.002 -2.306 1.00 0.00 H new ATOM 0 HD3 LYS A 120 1.025 -18.358 -2.893 1.00 0.00 H new ATOM 0 HE2 LYS A 120 2.990 -19.744 -3.546 1.00 0.00 H new ATOM 0 HE3 LYS A 120 3.466 -18.401 -2.526 1.00 0.00 H new ATOM 0 HZ1 LYS A 120 4.249 -20.846 -2.045 1.00 0.00 H new ATOM 0 HZ2 LYS A 120 3.934 -19.756 -0.782 1.00 0.00 H new ATOM 0 HZ3 LYS A 120 2.775 -20.923 -1.206 1.00 0.00 H new ATOM 308 N ARG A 121 2.500 -17.876 2.008 1.00 0.00 N ATOM 309 CA ARG A 121 2.819 -18.820 3.066 1.00 0.00 C ATOM 310 C ARG A 121 2.262 -18.329 4.403 1.00 0.00 C ATOM 311 O ARG A 121 1.628 -19.090 5.133 1.00 0.00 O ATOM 312 CB ARG A 121 4.330 -19.017 3.192 1.00 0.00 C ATOM 313 CG ARG A 121 4.711 -20.486 2.997 1.00 0.00 C ATOM 314 CD ARG A 121 4.595 -21.261 4.312 1.00 0.00 C ATOM 315 NE ARG A 121 3.869 -22.531 4.088 1.00 0.00 N ATOM 316 CZ ARG A 121 2.583 -22.728 4.409 1.00 0.00 C ATOM 317 NH1 ARG A 121 2.196 -22.666 5.690 1.00 0.00 N ATOM 318 NH2 ARG A 121 1.685 -22.988 3.450 1.00 0.00 N ATOM 0 H ARG A 121 3.302 -17.560 1.462 1.00 0.00 H new ATOM 0 HA ARG A 121 2.360 -19.774 2.807 1.00 0.00 H new ATOM 0 HB2 ARG A 121 4.843 -18.403 2.451 1.00 0.00 H new ATOM 0 HB3 ARG A 121 4.664 -18.678 4.173 1.00 0.00 H new ATOM 0 HG2 ARG A 121 4.062 -20.937 2.246 1.00 0.00 H new ATOM 0 HG3 ARG A 121 5.731 -20.554 2.619 1.00 0.00 H new ATOM 0 HD2 ARG A 121 5.588 -21.466 4.712 1.00 0.00 H new ATOM 0 HD3 ARG A 121 4.071 -20.659 5.054 1.00 0.00 H new ATOM 0 HE ARG A 121 4.379 -23.305 3.663 1.00 0.00 H new ATOM 0 HH11 ARG A 121 2.880 -22.469 6.420 1.00 0.00 H new ATOM 0 HH12 ARG A 121 1.217 -22.816 5.935 1.00 0.00 H new ATOM 0 HH21 ARG A 121 1.980 -23.036 2.475 1.00 0.00 H new ATOM 0 HH22 ARG A 121 0.706 -23.138 3.695 1.00 0.00 H new ATOM 332 N HIS A 122 2.516 -17.060 4.683 1.00 0.00 N ATOM 333 CA HIS A 122 2.049 -16.458 5.920 1.00 0.00 C ATOM 334 C HIS A 122 0.551 -16.724 6.086 1.00 0.00 C ATOM 335 O HIS A 122 0.109 -17.158 7.149 1.00 0.00 O ATOM 336 CB HIS A 122 2.392 -14.967 5.963 1.00 0.00 C ATOM 337 CG HIS A 122 1.664 -14.200 7.040 1.00 0.00 C ATOM 338 ND1 HIS A 122 2.250 -13.863 8.248 1.00 0.00 N ATOM 339 CD2 HIS A 122 0.393 -13.706 7.078 1.00 0.00 C ATOM 340 CE1 HIS A 122 1.363 -13.198 8.972 1.00 0.00 C ATOM 341 NE2 HIS A 122 0.212 -13.102 8.246 1.00 0.00 N ATOM 0 H HIS A 122 3.040 -16.431 4.074 1.00 0.00 H new ATOM 0 HA HIS A 122 2.562 -16.915 6.766 1.00 0.00 H new ATOM 0 HB2 HIS A 122 3.466 -14.856 6.115 1.00 0.00 H new ATOM 0 HB3 HIS A 122 2.159 -14.523 4.995 1.00 0.00 H new ATOM 0 HD1 HIS A 122 3.203 -14.089 8.532 1.00 0.00 H new ATOM 0 HD2 HIS A 122 -0.342 -13.792 6.291 1.00 0.00 H new ATOM 0 HE1 HIS A 122 1.523 -12.801 9.964 1.00 0.00 H new ATOM 349 N TYR A 123 -0.188 -16.456 5.019 1.00 0.00 N ATOM 350 CA TYR A 123 -1.626 -16.661 5.034 1.00 0.00 C ATOM 351 C TYR A 123 -1.969 -18.107 5.403 1.00 0.00 C ATOM 352 O TYR A 123 -2.679 -18.351 6.378 1.00 0.00 O ATOM 353 CB TYR A 123 -2.106 -16.384 3.609 1.00 0.00 C ATOM 354 CG TYR A 123 -3.195 -15.314 3.517 1.00 0.00 C ATOM 355 CD1 TYR A 123 -4.408 -15.506 4.145 1.00 0.00 C ATOM 356 CD2 TYR A 123 -2.963 -14.154 2.804 1.00 0.00 C ATOM 357 CE1 TYR A 123 -5.432 -14.499 4.058 1.00 0.00 C ATOM 358 CE2 TYR A 123 -3.989 -13.146 2.717 1.00 0.00 C ATOM 359 CZ TYR A 123 -5.172 -13.368 3.348 1.00 0.00 C ATOM 360 OH TYR A 123 -6.140 -12.417 3.265 1.00 0.00 O ATOM 0 H TYR A 123 0.183 -16.099 4.138 1.00 0.00 H new ATOM 0 HA TYR A 123 -2.099 -16.010 5.769 1.00 0.00 H new ATOM 0 HB2 TYR A 123 -1.254 -16.074 3.003 1.00 0.00 H new ATOM 0 HB3 TYR A 123 -2.484 -17.311 3.177 1.00 0.00 H new ATOM 0 HD1 TYR A 123 -4.589 -16.413 4.703 1.00 0.00 H new ATOM 0 HD2 TYR A 123 -2.013 -14.003 2.312 1.00 0.00 H new ATOM 0 HE1 TYR A 123 -6.386 -14.638 4.545 1.00 0.00 H new ATOM 0 HE2 TYR A 123 -3.822 -12.234 2.163 1.00 0.00 H new ATOM 0 HH TYR A 123 -5.814 -11.665 2.728 1.00 0.00 H new ATOM 370 N ARG A 124 -1.448 -19.027 4.604 1.00 0.00 N ATOM 371 CA ARG A 124 -1.691 -20.440 4.834 1.00 0.00 C ATOM 372 C ARG A 124 -1.498 -20.779 6.314 1.00 0.00 C ATOM 373 O ARG A 124 -2.156 -21.673 6.842 1.00 0.00 O ATOM 374 CB ARG A 124 -0.749 -21.305 3.993 1.00 0.00 C ATOM 375 CG ARG A 124 -1.530 -22.127 2.965 1.00 0.00 C ATOM 376 CD ARG A 124 -2.177 -23.350 3.619 1.00 0.00 C ATOM 377 NE ARG A 124 -1.164 -24.410 3.825 1.00 0.00 N ATOM 378 CZ ARG A 124 -0.813 -25.303 2.891 1.00 0.00 C ATOM 379 NH1 ARG A 124 -1.129 -25.091 1.607 1.00 0.00 N ATOM 380 NH2 ARG A 124 -0.144 -26.411 3.241 1.00 0.00 N ATOM 0 H ARG A 124 -0.859 -18.821 3.797 1.00 0.00 H new ATOM 0 HA ARG A 124 -2.719 -20.651 4.541 1.00 0.00 H new ATOM 0 HB2 ARG A 124 -0.025 -20.670 3.482 1.00 0.00 H new ATOM 0 HB3 ARG A 124 -0.184 -21.972 4.644 1.00 0.00 H new ATOM 0 HG2 ARG A 124 -2.299 -21.506 2.506 1.00 0.00 H new ATOM 0 HG3 ARG A 124 -0.861 -22.448 2.167 1.00 0.00 H new ATOM 0 HD2 ARG A 124 -2.621 -23.070 4.574 1.00 0.00 H new ATOM 0 HD3 ARG A 124 -2.984 -23.725 2.990 1.00 0.00 H new ATOM 0 HE ARG A 124 -0.705 -24.463 4.734 1.00 0.00 H new ATOM 0 HH11 ARG A 124 -1.638 -24.248 1.339 1.00 0.00 H new ATOM 0 HH12 ARG A 124 -0.861 -25.772 0.897 1.00 0.00 H new ATOM 0 HH21 ARG A 124 0.097 -26.574 4.219 1.00 0.00 H new ATOM 0 HH22 ARG A 124 0.123 -27.091 2.530 1.00 0.00 H new ATOM 394 N SER A 125 -0.590 -20.045 6.942 1.00 0.00 N ATOM 395 CA SER A 125 -0.302 -20.256 8.350 1.00 0.00 C ATOM 396 C SER A 125 -1.539 -19.937 9.192 1.00 0.00 C ATOM 397 O SER A 125 -1.830 -20.632 10.163 1.00 0.00 O ATOM 398 CB SER A 125 0.884 -19.401 8.803 1.00 0.00 C ATOM 399 OG SER A 125 0.496 -18.060 9.089 1.00 0.00 O ATOM 0 H SER A 125 -0.045 -19.304 6.501 1.00 0.00 H new ATOM 0 HA SER A 125 -0.036 -21.303 8.491 1.00 0.00 H new ATOM 0 HB2 SER A 125 1.334 -19.846 9.691 1.00 0.00 H new ATOM 0 HB3 SER A 125 1.648 -19.400 8.026 1.00 0.00 H new ATOM 0 HG SER A 125 0.080 -17.663 8.295 1.00 0.00 H new ATOM 405 N HIS A 126 -2.233 -18.883 8.788 1.00 0.00 N ATOM 406 CA HIS A 126 -3.433 -18.462 9.492 1.00 0.00 C ATOM 407 C HIS A 126 -4.439 -19.615 9.526 1.00 0.00 C ATOM 408 O HIS A 126 -5.093 -19.843 10.542 1.00 0.00 O ATOM 409 CB HIS A 126 -4.010 -17.189 8.871 1.00 0.00 C ATOM 410 CG HIS A 126 -3.303 -15.924 9.294 1.00 0.00 C ATOM 411 ND1 HIS A 126 -3.005 -15.638 10.615 1.00 0.00 N ATOM 412 CD2 HIS A 126 -2.838 -14.874 8.559 1.00 0.00 C ATOM 413 CE1 HIS A 126 -2.389 -14.466 10.661 1.00 0.00 C ATOM 414 NE2 HIS A 126 -2.286 -13.994 9.386 1.00 0.00 N ATOM 0 H HIS A 126 -1.987 -18.308 7.982 1.00 0.00 H new ATOM 0 HA HIS A 126 -3.185 -18.212 10.523 1.00 0.00 H new ATOM 0 HB2 HIS A 126 -3.963 -17.273 7.785 1.00 0.00 H new ATOM 0 HB3 HIS A 126 -5.064 -17.111 9.140 1.00 0.00 H new ATOM 0 HD1 HIS A 126 -3.223 -16.229 11.417 1.00 0.00 H new ATOM 0 HD2 HIS A 126 -2.907 -14.775 7.486 1.00 0.00 H new ATOM 0 HE1 HIS A 126 -2.031 -13.971 11.552 1.00 0.00 H new