USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 169 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 134 CYS SG : rot -163:sc= -1.79 USER MOD Set 1.2: A 137 CYS SG : rot -101:sc= -9.22! USER MOD Set 1.3: A 150 HIS : no HE2:sc= -4.28! C(o=-18!,f=-30!) USER MOD Set 1.4: A 155 HIS : no HE2:sc= -2.43 K(o=-18,f=-23!) USER MOD Single : A 132 TYR OH : rot 180:sc= 0 USER MOD Single : A 138 ASN : amide:sc= -0.416 X(o=-0.42,f=-0.13) USER MOD Single : A 142 THR OG1 : rot 180:sc= 0 USER MOD Single : A 152 GLN :FLIP amide:sc= 0 F(o=-1.1!,f=0) USER MOD Single : A 153 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 33 N TYR A 132 4.112 2.526 5.029 1.00 0.00 N ATOM 34 CA TYR A 132 5.266 1.688 5.304 1.00 0.00 C ATOM 35 C TYR A 132 5.038 0.829 6.549 1.00 0.00 C ATOM 36 O TYR A 132 5.340 1.252 7.664 1.00 0.00 O ATOM 37 CB TYR A 132 6.430 2.646 5.567 1.00 0.00 C ATOM 38 CG TYR A 132 6.609 3.718 4.490 1.00 0.00 C ATOM 39 CD1 TYR A 132 7.168 3.386 3.272 1.00 0.00 C ATOM 40 CD2 TYR A 132 6.211 5.017 4.736 1.00 0.00 C ATOM 41 CE1 TYR A 132 7.337 4.395 2.258 1.00 0.00 C ATOM 42 CE2 TYR A 132 6.379 6.026 3.722 1.00 0.00 C ATOM 43 CZ TYR A 132 6.933 5.665 2.533 1.00 0.00 C ATOM 44 OH TYR A 132 7.093 6.618 1.576 1.00 0.00 O ATOM 0 HA TYR A 132 5.458 1.015 4.468 1.00 0.00 H new ATOM 0 HB2 TYR A 132 6.275 3.134 6.529 1.00 0.00 H new ATOM 0 HB3 TYR A 132 7.351 2.069 5.647 1.00 0.00 H new ATOM 0 HD1 TYR A 132 7.479 2.370 3.079 1.00 0.00 H new ATOM 0 HD2 TYR A 132 5.774 5.277 5.689 1.00 0.00 H new ATOM 0 HE1 TYR A 132 7.774 4.149 1.302 1.00 0.00 H new ATOM 0 HE2 TYR A 132 6.072 7.046 3.901 1.00 0.00 H new ATOM 0 HH TYR A 132 6.760 7.477 1.910 1.00 0.00 H new ATOM 54 N ALA A 133 4.504 -0.361 6.318 1.00 0.00 N ATOM 55 CA ALA A 133 4.230 -1.283 7.407 1.00 0.00 C ATOM 56 C ALA A 133 4.564 -2.708 6.959 1.00 0.00 C ATOM 57 O ALA A 133 3.983 -3.213 5.999 1.00 0.00 O ATOM 58 CB ALA A 133 2.773 -1.136 7.847 1.00 0.00 C ATOM 0 H ALA A 133 4.254 -0.708 5.392 1.00 0.00 H new ATOM 0 HA ALA A 133 4.855 -1.054 8.270 1.00 0.00 H new ATOM 0 HB1 ALA A 133 2.568 -1.828 8.664 1.00 0.00 H new ATOM 0 HB2 ALA A 133 2.596 -0.115 8.184 1.00 0.00 H new ATOM 0 HB3 ALA A 133 2.115 -1.361 7.008 1.00 0.00 H new ATOM 64 N CYS A 134 5.497 -3.317 7.677 1.00 0.00 N ATOM 65 CA CYS A 134 5.914 -4.673 7.365 1.00 0.00 C ATOM 66 C CYS A 134 4.779 -5.625 7.746 1.00 0.00 C ATOM 67 O CYS A 134 4.486 -5.806 8.927 1.00 0.00 O ATOM 68 CB CYS A 134 7.224 -5.037 8.066 1.00 0.00 C ATOM 69 SG CYS A 134 8.022 -6.445 7.212 1.00 0.00 S ATOM 0 H CYS A 134 5.975 -2.896 8.473 1.00 0.00 H new ATOM 0 HA CYS A 134 6.114 -4.758 6.297 1.00 0.00 H new ATOM 0 HB2 CYS A 134 7.894 -4.177 8.071 1.00 0.00 H new ATOM 0 HB3 CYS A 134 7.029 -5.296 9.107 1.00 0.00 H new ATOM 0 HG CYS A 134 8.924 -6.968 7.988 1.00 0.00 H new ATOM 74 N GLY A 135 4.170 -6.208 6.724 1.00 0.00 N ATOM 75 CA GLY A 135 3.072 -7.135 6.938 1.00 0.00 C ATOM 76 C GLY A 135 3.585 -8.482 7.451 1.00 0.00 C ATOM 77 O GLY A 135 2.807 -9.415 7.643 1.00 0.00 O ATOM 0 H GLY A 135 4.416 -6.056 5.746 1.00 0.00 H new ATOM 0 HA2 GLY A 135 2.369 -6.712 7.656 1.00 0.00 H new ATOM 0 HA3 GLY A 135 2.527 -7.280 6.005 1.00 0.00 H new ATOM 81 N LEU A 136 4.892 -8.541 7.660 1.00 0.00 N ATOM 82 CA LEU A 136 5.518 -9.757 8.148 1.00 0.00 C ATOM 83 C LEU A 136 5.582 -9.716 9.677 1.00 0.00 C ATOM 84 O LEU A 136 4.997 -10.562 10.348 1.00 0.00 O ATOM 85 CB LEU A 136 6.880 -9.964 7.481 1.00 0.00 C ATOM 86 CG LEU A 136 6.856 -10.224 5.974 1.00 0.00 C ATOM 87 CD1 LEU A 136 7.577 -9.109 5.213 1.00 0.00 C ATOM 88 CD2 LEU A 136 7.427 -11.604 5.646 1.00 0.00 C ATOM 0 H LEU A 136 5.535 -7.765 7.500 1.00 0.00 H new ATOM 0 HA LEU A 136 4.920 -10.627 7.877 1.00 0.00 H new ATOM 0 HB2 LEU A 136 7.492 -9.081 7.668 1.00 0.00 H new ATOM 0 HB3 LEU A 136 7.376 -10.804 7.967 1.00 0.00 H new ATOM 0 HG LEU A 136 5.817 -10.219 5.644 1.00 0.00 H new ATOM 0 HD11 LEU A 136 7.545 -9.319 4.144 1.00 0.00 H new ATOM 0 HD12 LEU A 136 7.085 -8.157 5.411 1.00 0.00 H new ATOM 0 HD13 LEU A 136 8.615 -9.056 5.542 1.00 0.00 H new ATOM 0 HD21 LEU A 136 7.398 -11.763 4.568 1.00 0.00 H new ATOM 0 HD22 LEU A 136 8.458 -11.663 5.994 1.00 0.00 H new ATOM 0 HD23 LEU A 136 6.832 -12.371 6.142 1.00 0.00 H new ATOM 96 N CYS A 137 6.298 -8.722 10.180 1.00 0.00 N ATOM 97 CA CYS A 137 6.447 -8.558 11.615 1.00 0.00 C ATOM 98 C CYS A 137 5.336 -7.630 12.111 1.00 0.00 C ATOM 99 O CYS A 137 5.076 -7.551 13.311 1.00 0.00 O ATOM 100 CB CYS A 137 7.836 -8.034 11.985 1.00 0.00 C ATOM 101 SG CYS A 137 8.185 -6.488 11.070 1.00 0.00 S ATOM 0 H CYS A 137 6.782 -8.021 9.618 1.00 0.00 H new ATOM 0 HA CYS A 137 6.355 -9.527 12.105 1.00 0.00 H new ATOM 0 HB2 CYS A 137 7.891 -7.852 13.058 1.00 0.00 H new ATOM 0 HB3 CYS A 137 8.591 -8.784 11.750 1.00 0.00 H new ATOM 0 HG CYS A 137 8.958 -6.748 10.058 1.00 0.00 H new ATOM 106 N ASN A 138 4.711 -6.950 11.161 1.00 0.00 N ATOM 107 CA ASN A 138 3.632 -6.030 11.486 1.00 0.00 C ATOM 108 C ASN A 138 4.221 -4.654 11.800 1.00 0.00 C ATOM 109 O ASN A 138 3.490 -3.669 11.896 1.00 0.00 O ATOM 110 CB ASN A 138 2.856 -6.504 12.715 1.00 0.00 C ATOM 111 CG ASN A 138 1.378 -6.122 12.611 1.00 0.00 C ATOM 112 OD1 ASN A 138 0.809 -5.490 13.486 1.00 0.00 O ATOM 113 ND2 ASN A 138 0.789 -6.539 11.494 1.00 0.00 N ATOM 0 H ASN A 138 4.930 -7.017 10.167 1.00 0.00 H new ATOM 0 HA ASN A 138 2.958 -5.983 10.631 1.00 0.00 H new ATOM 0 HB2 ASN A 138 2.950 -7.585 12.814 1.00 0.00 H new ATOM 0 HB3 ASN A 138 3.287 -6.063 13.614 1.00 0.00 H new ATOM 0 HD21 ASN A 138 -0.197 -6.334 11.330 1.00 0.00 H new ATOM 0 HD22 ASN A 138 1.323 -7.064 10.801 1.00 0.00 H new ATOM 119 N ARG A 139 5.537 -4.628 11.953 1.00 0.00 N ATOM 120 CA ARG A 139 6.232 -3.389 12.254 1.00 0.00 C ATOM 121 C ARG A 139 5.938 -2.340 11.179 1.00 0.00 C ATOM 122 O ARG A 139 5.629 -2.685 10.039 1.00 0.00 O ATOM 123 CB ARG A 139 7.743 -3.610 12.342 1.00 0.00 C ATOM 124 CG ARG A 139 8.105 -4.438 13.576 1.00 0.00 C ATOM 125 CD ARG A 139 8.839 -3.585 14.613 1.00 0.00 C ATOM 126 NE ARG A 139 8.115 -2.311 14.823 1.00 0.00 N ATOM 127 CZ ARG A 139 7.372 -2.039 15.905 1.00 0.00 C ATOM 128 NH1 ARG A 139 7.697 -2.569 17.092 1.00 0.00 N ATOM 129 NH2 ARG A 139 6.304 -1.238 15.799 1.00 0.00 N ATOM 0 H ARG A 139 6.140 -5.447 11.874 1.00 0.00 H new ATOM 0 HA ARG A 139 5.872 -3.035 13.220 1.00 0.00 H new ATOM 0 HB2 ARG A 139 8.093 -4.118 11.443 1.00 0.00 H new ATOM 0 HB3 ARG A 139 8.253 -2.648 12.383 1.00 0.00 H new ATOM 0 HG2 ARG A 139 7.199 -4.854 14.017 1.00 0.00 H new ATOM 0 HG3 ARG A 139 8.732 -5.280 13.282 1.00 0.00 H new ATOM 0 HD2 ARG A 139 8.916 -4.129 15.555 1.00 0.00 H new ATOM 0 HD3 ARG A 139 9.856 -3.384 14.277 1.00 0.00 H new ATOM 0 HE ARG A 139 8.186 -1.596 14.099 1.00 0.00 H new ATOM 0 HH11 ARG A 139 8.510 -3.180 17.172 1.00 0.00 H new ATOM 0 HH12 ARG A 139 7.131 -2.362 17.915 1.00 0.00 H new ATOM 0 HH21 ARG A 139 6.056 -0.835 14.895 1.00 0.00 H new ATOM 0 HH22 ARG A 139 5.738 -1.031 16.622 1.00 0.00 H new ATOM 141 N ALA A 140 6.046 -1.082 11.580 1.00 0.00 N ATOM 142 CA ALA A 140 5.796 0.018 10.664 1.00 0.00 C ATOM 143 C ALA A 140 6.768 1.160 10.969 1.00 0.00 C ATOM 144 O ALA A 140 6.994 1.494 12.131 1.00 0.00 O ATOM 145 CB ALA A 140 4.333 0.454 10.776 1.00 0.00 C ATOM 0 H ALA A 140 6.303 -0.800 12.526 1.00 0.00 H new ATOM 0 HA ALA A 140 5.966 -0.295 9.634 1.00 0.00 H new ATOM 0 HB1 ALA A 140 4.146 1.279 10.089 1.00 0.00 H new ATOM 0 HB2 ALA A 140 3.683 -0.384 10.523 1.00 0.00 H new ATOM 0 HB3 ALA A 140 4.127 0.778 11.796 1.00 0.00 H new ATOM 151 N PHE A 141 7.316 1.727 9.905 1.00 0.00 N ATOM 152 CA PHE A 141 8.259 2.825 10.044 1.00 0.00 C ATOM 153 C PHE A 141 7.799 4.047 9.245 1.00 0.00 C ATOM 154 O PHE A 141 6.920 3.940 8.392 1.00 0.00 O ATOM 155 CB PHE A 141 9.597 2.338 9.484 1.00 0.00 C ATOM 156 CG PHE A 141 10.038 0.976 10.022 1.00 0.00 C ATOM 157 CD1 PHE A 141 9.616 -0.165 9.413 1.00 0.00 C ATOM 158 CD2 PHE A 141 10.852 0.906 11.109 1.00 0.00 C ATOM 159 CE1 PHE A 141 10.026 -1.430 9.913 1.00 0.00 C ATOM 160 CE2 PHE A 141 11.262 -0.359 11.609 1.00 0.00 C ATOM 161 CZ PHE A 141 10.840 -1.500 11.001 1.00 0.00 C ATOM 0 H PHE A 141 7.126 1.447 8.943 1.00 0.00 H new ATOM 0 HA PHE A 141 8.338 3.118 11.091 1.00 0.00 H new ATOM 0 HB2 PHE A 141 9.526 2.282 8.398 1.00 0.00 H new ATOM 0 HB3 PHE A 141 10.366 3.075 9.716 1.00 0.00 H new ATOM 0 HD1 PHE A 141 8.969 -0.109 8.550 1.00 0.00 H new ATOM 0 HD2 PHE A 141 11.187 1.812 11.592 1.00 0.00 H new ATOM 0 HE1 PHE A 141 9.692 -2.336 9.430 1.00 0.00 H new ATOM 0 HE2 PHE A 141 11.909 -0.415 12.472 1.00 0.00 H new ATOM 0 HZ PHE A 141 11.151 -2.462 11.382 1.00 0.00 H new ATOM 171 N THR A 142 8.415 5.179 9.551 1.00 0.00 N ATOM 172 CA THR A 142 8.080 6.419 8.872 1.00 0.00 C ATOM 173 C THR A 142 8.681 6.436 7.465 1.00 0.00 C ATOM 174 O THR A 142 8.074 6.963 6.534 1.00 0.00 O ATOM 175 CB THR A 142 8.555 7.580 9.749 1.00 0.00 C ATOM 176 OG1 THR A 142 7.397 7.952 10.490 1.00 0.00 O ATOM 177 CG2 THR A 142 8.892 8.830 8.933 1.00 0.00 C ATOM 0 H THR A 142 9.144 5.264 10.260 1.00 0.00 H new ATOM 0 HA THR A 142 7.003 6.516 8.733 1.00 0.00 H new ATOM 0 HB THR A 142 9.432 7.270 10.318 1.00 0.00 H new ATOM 0 HG1 THR A 142 7.616 8.698 11.086 1.00 0.00 H new ATOM 0 HG21 THR A 142 9.224 9.623 9.603 1.00 0.00 H new ATOM 0 HG22 THR A 142 9.687 8.598 8.224 1.00 0.00 H new ATOM 0 HG23 THR A 142 8.006 9.160 8.390 1.00 0.00 H new ATOM 183 N ARG A 143 9.865 5.853 7.354 1.00 0.00 N ATOM 184 CA ARG A 143 10.553 5.794 6.076 1.00 0.00 C ATOM 185 C ARG A 143 10.496 4.375 5.507 1.00 0.00 C ATOM 186 O ARG A 143 10.189 3.426 6.226 1.00 0.00 O ATOM 187 CB ARG A 143 12.015 6.221 6.218 1.00 0.00 C ATOM 188 CG ARG A 143 12.166 7.324 7.267 1.00 0.00 C ATOM 189 CD ARG A 143 12.640 6.749 8.603 1.00 0.00 C ATOM 190 NE ARG A 143 11.557 6.838 9.606 1.00 0.00 N ATOM 191 CZ ARG A 143 11.624 7.576 10.723 1.00 0.00 C ATOM 192 NH1 ARG A 143 11.812 8.900 10.641 1.00 0.00 N ATOM 193 NH2 ARG A 143 11.505 6.989 11.921 1.00 0.00 N ATOM 0 H ARG A 143 10.366 5.417 8.128 1.00 0.00 H new ATOM 0 HA ARG A 143 10.050 6.482 5.396 1.00 0.00 H new ATOM 0 HB2 ARG A 143 12.623 5.361 6.500 1.00 0.00 H new ATOM 0 HB3 ARG A 143 12.389 6.575 5.257 1.00 0.00 H new ATOM 0 HG2 ARG A 143 12.878 8.070 6.915 1.00 0.00 H new ATOM 0 HG3 ARG A 143 11.212 7.833 7.404 1.00 0.00 H new ATOM 0 HD2 ARG A 143 12.943 5.710 8.474 1.00 0.00 H new ATOM 0 HD3 ARG A 143 13.516 7.295 8.953 1.00 0.00 H new ATOM 0 HE ARG A 143 10.705 6.304 9.437 1.00 0.00 H new ATOM 0 HH11 ARG A 143 11.904 9.346 9.729 1.00 0.00 H new ATOM 0 HH12 ARG A 143 11.863 9.461 11.491 1.00 0.00 H new ATOM 0 HH21 ARG A 143 11.363 5.981 11.983 1.00 0.00 H new ATOM 0 HH22 ARG A 143 11.556 7.550 12.771 1.00 0.00 H new ATOM 205 N ARG A 144 10.796 4.275 4.220 1.00 0.00 N ATOM 206 CA ARG A 144 10.783 2.987 3.547 1.00 0.00 C ATOM 207 C ARG A 144 12.077 2.225 3.834 1.00 0.00 C ATOM 208 O ARG A 144 12.051 1.020 4.080 1.00 0.00 O ATOM 209 CB ARG A 144 10.625 3.159 2.034 1.00 0.00 C ATOM 210 CG ARG A 144 9.875 1.974 1.424 1.00 0.00 C ATOM 211 CD ARG A 144 9.635 2.189 -0.073 1.00 0.00 C ATOM 212 NE ARG A 144 8.183 2.202 -0.356 1.00 0.00 N ATOM 213 CZ ARG A 144 7.410 1.109 -0.369 1.00 0.00 C ATOM 214 NH1 ARG A 144 6.877 0.651 0.772 1.00 0.00 N ATOM 215 NH2 ARG A 144 7.168 0.472 -1.523 1.00 0.00 N ATOM 0 H ARG A 144 11.049 5.064 3.626 1.00 0.00 H new ATOM 0 HA ARG A 144 9.933 2.422 3.928 1.00 0.00 H new ATOM 0 HB2 ARG A 144 10.086 4.083 1.824 1.00 0.00 H new ATOM 0 HB3 ARG A 144 11.607 3.250 1.570 1.00 0.00 H new ATOM 0 HG2 ARG A 144 10.448 1.059 1.577 1.00 0.00 H new ATOM 0 HG3 ARG A 144 8.921 1.842 1.934 1.00 0.00 H new ATOM 0 HD2 ARG A 144 10.084 3.130 -0.390 1.00 0.00 H new ATOM 0 HD3 ARG A 144 10.118 1.397 -0.645 1.00 0.00 H new ATOM 0 HE ARG A 144 7.743 3.101 -0.554 1.00 0.00 H new ATOM 0 HH11 ARG A 144 7.060 1.135 1.651 1.00 0.00 H new ATOM 0 HH12 ARG A 144 6.288 -0.182 0.762 1.00 0.00 H new ATOM 0 HH21 ARG A 144 7.573 0.820 -2.392 1.00 0.00 H new ATOM 0 HH22 ARG A 144 6.579 -0.361 -1.532 1.00 0.00 H new ATOM 227 N ASP A 145 13.180 2.957 3.793 1.00 0.00 N ATOM 228 CA ASP A 145 14.483 2.365 4.046 1.00 0.00 C ATOM 229 C ASP A 145 14.405 1.488 5.298 1.00 0.00 C ATOM 230 O ASP A 145 14.923 0.374 5.312 1.00 0.00 O ATOM 231 CB ASP A 145 15.541 3.443 4.287 1.00 0.00 C ATOM 232 CG ASP A 145 15.570 4.013 5.707 1.00 0.00 C ATOM 233 OD1 ASP A 145 14.554 4.632 6.091 1.00 0.00 O ATOM 234 OD2 ASP A 145 16.607 3.818 6.376 1.00 0.00 O ATOM 0 H ASP A 145 13.199 3.956 3.588 1.00 0.00 H new ATOM 0 HA ASP A 145 14.762 1.777 3.172 1.00 0.00 H new ATOM 0 HB2 ASP A 145 16.522 3.026 4.059 1.00 0.00 H new ATOM 0 HB3 ASP A 145 15.371 4.261 3.587 1.00 0.00 H new ATOM 239 N LEU A 146 13.754 2.028 6.318 1.00 0.00 N ATOM 240 CA LEU A 146 13.602 1.308 7.572 1.00 0.00 C ATOM 241 C LEU A 146 12.848 0.002 7.318 1.00 0.00 C ATOM 242 O LEU A 146 13.115 -1.010 7.964 1.00 0.00 O ATOM 243 CB LEU A 146 12.946 2.202 8.625 1.00 0.00 C ATOM 244 CG LEU A 146 13.895 3.052 9.471 1.00 0.00 C ATOM 245 CD1 LEU A 146 15.044 3.599 8.622 1.00 0.00 C ATOM 246 CD2 LEU A 146 13.138 4.165 10.197 1.00 0.00 C ATOM 0 H LEU A 146 13.326 2.954 6.302 1.00 0.00 H new ATOM 0 HA LEU A 146 14.577 1.039 7.978 1.00 0.00 H new ATOM 0 HB2 LEU A 146 12.245 2.868 8.121 1.00 0.00 H new ATOM 0 HB3 LEU A 146 12.361 1.571 9.294 1.00 0.00 H new ATOM 0 HG LEU A 146 14.335 2.412 10.236 1.00 0.00 H new ATOM 0 HD11 LEU A 146 15.704 4.200 9.247 1.00 0.00 H new ATOM 0 HD12 LEU A 146 15.606 2.770 8.193 1.00 0.00 H new ATOM 0 HD13 LEU A 146 14.641 4.218 7.820 1.00 0.00 H new ATOM 0 HD21 LEU A 146 13.838 4.753 10.791 1.00 0.00 H new ATOM 0 HD22 LEU A 146 12.650 4.810 9.466 1.00 0.00 H new ATOM 0 HD23 LEU A 146 12.386 3.726 10.852 1.00 0.00 H new ATOM 254 N LEU A 147 11.921 0.065 6.372 1.00 0.00 N ATOM 255 CA LEU A 147 11.127 -1.101 6.024 1.00 0.00 C ATOM 256 C LEU A 147 11.993 -2.088 5.240 1.00 0.00 C ATOM 257 O LEU A 147 11.923 -3.295 5.464 1.00 0.00 O ATOM 258 CB LEU A 147 9.852 -0.681 5.288 1.00 0.00 C ATOM 259 CG LEU A 147 9.201 -1.752 4.412 1.00 0.00 C ATOM 260 CD1 LEU A 147 8.723 -2.935 5.255 1.00 0.00 C ATOM 261 CD2 LEU A 147 8.073 -1.156 3.566 1.00 0.00 C ATOM 0 H LEU A 147 11.703 0.905 5.836 1.00 0.00 H new ATOM 0 HA LEU A 147 10.793 -1.616 6.924 1.00 0.00 H new ATOM 0 HB2 LEU A 147 9.122 -0.351 6.027 1.00 0.00 H new ATOM 0 HB3 LEU A 147 10.084 0.181 4.662 1.00 0.00 H new ATOM 0 HG LEU A 147 9.954 -2.134 3.722 1.00 0.00 H new ATOM 0 HD11 LEU A 147 8.264 -3.682 4.607 1.00 0.00 H new ATOM 0 HD12 LEU A 147 9.572 -3.378 5.775 1.00 0.00 H new ATOM 0 HD13 LEU A 147 7.991 -2.589 5.985 1.00 0.00 H new ATOM 0 HD21 LEU A 147 7.626 -1.938 2.952 1.00 0.00 H new ATOM 0 HD22 LEU A 147 7.313 -0.730 4.221 1.00 0.00 H new ATOM 0 HD23 LEU A 147 8.475 -0.374 2.922 1.00 0.00 H new ATOM 269 N ILE A 148 12.791 -1.537 4.337 1.00 0.00 N ATOM 270 CA ILE A 148 13.671 -2.353 3.518 1.00 0.00 C ATOM 271 C ILE A 148 14.730 -3.005 4.409 1.00 0.00 C ATOM 272 O ILE A 148 14.709 -4.216 4.621 1.00 0.00 O ATOM 273 CB ILE A 148 14.254 -1.528 2.371 1.00 0.00 C ATOM 274 CG1 ILE A 148 13.147 -0.837 1.572 1.00 0.00 C ATOM 275 CG2 ILE A 148 15.154 -2.386 1.479 1.00 0.00 C ATOM 276 CD1 ILE A 148 13.665 -0.360 0.215 1.00 0.00 C ATOM 0 H ILE A 148 12.846 -0.535 4.155 1.00 0.00 H new ATOM 0 HA ILE A 148 13.112 -3.160 3.045 1.00 0.00 H new ATOM 0 HB ILE A 148 14.878 -0.744 2.799 1.00 0.00 H new ATOM 0 HG12 ILE A 148 12.315 -1.526 1.426 1.00 0.00 H new ATOM 0 HG13 ILE A 148 12.762 0.012 2.137 1.00 0.00 H new ATOM 0 HG21 ILE A 148 15.555 -1.774 0.671 1.00 0.00 H new ATOM 0 HG22 ILE A 148 15.975 -2.789 2.071 1.00 0.00 H new ATOM 0 HG23 ILE A 148 14.573 -3.207 1.058 1.00 0.00 H new ATOM 0 HD11 ILE A 148 12.858 0.127 -0.332 1.00 0.00 H new ATOM 0 HD12 ILE A 148 14.480 0.348 0.365 1.00 0.00 H new ATOM 0 HD13 ILE A 148 14.027 -1.214 -0.357 1.00 0.00 H new ATOM 283 N ARG A 149 15.633 -2.171 4.905 1.00 0.00 N ATOM 284 CA ARG A 149 16.700 -2.651 5.768 1.00 0.00 C ATOM 285 C ARG A 149 16.153 -3.666 6.773 1.00 0.00 C ATOM 286 O ARG A 149 16.871 -4.565 7.206 1.00 0.00 O ATOM 287 CB ARG A 149 17.356 -1.495 6.526 1.00 0.00 C ATOM 288 CG ARG A 149 18.744 -1.186 5.959 1.00 0.00 C ATOM 289 CD ARG A 149 18.664 -0.120 4.864 1.00 0.00 C ATOM 290 NE ARG A 149 19.498 -0.517 3.708 1.00 0.00 N ATOM 291 CZ ARG A 149 20.601 0.136 3.318 1.00 0.00 C ATOM 292 NH1 ARG A 149 20.497 1.344 2.747 1.00 0.00 N ATOM 293 NH2 ARG A 149 21.808 -0.418 3.498 1.00 0.00 N ATOM 0 H ARG A 149 15.648 -1.167 4.726 1.00 0.00 H new ATOM 0 HA ARG A 149 17.449 -3.128 5.136 1.00 0.00 H new ATOM 0 HB2 ARG A 149 16.726 -0.608 6.460 1.00 0.00 H new ATOM 0 HB3 ARG A 149 17.439 -1.749 7.583 1.00 0.00 H new ATOM 0 HG2 ARG A 149 19.399 -0.842 6.759 1.00 0.00 H new ATOM 0 HG3 ARG A 149 19.186 -2.096 5.554 1.00 0.00 H new ATOM 0 HD2 ARG A 149 17.629 0.011 4.548 1.00 0.00 H new ATOM 0 HD3 ARG A 149 19.002 0.840 5.254 1.00 0.00 H new ATOM 0 HE ARG A 149 19.216 -1.339 3.175 1.00 0.00 H new ATOM 0 HH11 ARG A 149 19.579 1.766 2.610 1.00 0.00 H new ATOM 0 HH12 ARG A 149 21.336 1.842 2.450 1.00 0.00 H new ATOM 0 HH21 ARG A 149 21.887 -1.338 3.932 1.00 0.00 H new ATOM 0 HH22 ARG A 149 22.647 0.080 3.201 1.00 0.00 H new ATOM 305 N HIS A 150 14.886 -3.487 7.117 1.00 0.00 N ATOM 306 CA HIS A 150 14.235 -4.376 8.064 1.00 0.00 C ATOM 307 C HIS A 150 14.124 -5.777 7.459 1.00 0.00 C ATOM 308 O HIS A 150 14.447 -6.767 8.114 1.00 0.00 O ATOM 309 CB HIS A 150 12.883 -3.809 8.500 1.00 0.00 C ATOM 310 CG HIS A 150 11.935 -4.843 9.061 1.00 0.00 C ATOM 311 ND1 HIS A 150 12.044 -5.338 10.349 1.00 0.00 N ATOM 312 CD2 HIS A 150 10.862 -5.467 8.497 1.00 0.00 C ATOM 313 CE1 HIS A 150 11.075 -6.222 10.540 1.00 0.00 C ATOM 314 NE2 HIS A 150 10.344 -6.300 9.392 1.00 0.00 N ATOM 0 H HIS A 150 14.293 -2.739 6.757 1.00 0.00 H new ATOM 0 HA HIS A 150 14.838 -4.455 8.968 1.00 0.00 H new ATOM 0 HB2 HIS A 150 13.050 -3.038 9.252 1.00 0.00 H new ATOM 0 HB3 HIS A 150 12.411 -3.324 7.645 1.00 0.00 H new ATOM 0 HD1 HIS A 150 12.750 -5.068 11.034 1.00 0.00 H new ATOM 0 HD2 HIS A 150 10.496 -5.310 7.493 1.00 0.00 H new ATOM 0 HE1 HIS A 150 10.896 -6.782 11.446 1.00 0.00 H new ATOM 322 N ALA A 151 13.665 -5.816 6.217 1.00 0.00 N ATOM 323 CA ALA A 151 13.507 -7.079 5.517 1.00 0.00 C ATOM 324 C ALA A 151 14.882 -7.710 5.293 1.00 0.00 C ATOM 325 O ALA A 151 15.011 -8.932 5.257 1.00 0.00 O ATOM 326 CB ALA A 151 12.753 -6.845 4.206 1.00 0.00 C ATOM 0 H ALA A 151 13.397 -4.993 5.677 1.00 0.00 H new ATOM 0 HA ALA A 151 12.918 -7.776 6.113 1.00 0.00 H new ATOM 0 HB1 ALA A 151 12.634 -7.793 3.680 1.00 0.00 H new ATOM 0 HB2 ALA A 151 11.771 -6.424 4.421 1.00 0.00 H new ATOM 0 HB3 ALA A 151 13.316 -6.152 3.581 1.00 0.00 H new ATOM 332 N GLN A 152 15.877 -6.846 5.149 1.00 0.00 N ATOM 333 CA GLN A 152 17.239 -7.302 4.930 1.00 0.00 C ATOM 334 C GLN A 152 17.962 -7.478 6.268 1.00 0.00 C ATOM 335 O GLN A 152 19.136 -7.841 6.299 1.00 0.00 O ATOM 336 CB GLN A 152 18.001 -6.339 4.018 1.00 0.00 C ATOM 337 CG GLN A 152 17.643 -6.576 2.549 1.00 0.00 C ATOM 338 CD GLN A 152 18.067 -5.389 1.682 1.00 0.00 C ATOM 339 OE1 GLN A 152 19.127 -4.733 2.147 1.00 0.00 O flip ATOM 340 NE2 GLN A 152 17.472 -5.088 0.661 1.00 0.00 N flip ATOM 0 H GLN A 152 15.767 -5.832 5.180 1.00 0.00 H new ATOM 0 HA GLN A 152 17.200 -8.270 4.430 1.00 0.00 H new ATOM 0 HB2 GLN A 152 17.766 -5.310 4.292 1.00 0.00 H new ATOM 0 HB3 GLN A 152 19.074 -6.470 4.160 1.00 0.00 H new ATOM 0 HG2 GLN A 152 18.132 -7.483 2.194 1.00 0.00 H new ATOM 0 HG3 GLN A 152 16.569 -6.735 2.454 1.00 0.00 H new ATOM 0 HE21 GLN A 152 16.665 -5.635 0.361 1.00 0.00 H new ATOM 0 HE22 GLN A 152 17.781 -4.289 0.107 1.00 0.00 H new ATOM 348 N LYS A 153 17.229 -7.212 7.339 1.00 0.00 N ATOM 349 CA LYS A 153 17.785 -7.335 8.675 1.00 0.00 C ATOM 350 C LYS A 153 17.067 -8.464 9.419 1.00 0.00 C ATOM 351 O LYS A 153 17.685 -9.463 9.783 1.00 0.00 O ATOM 352 CB LYS A 153 17.735 -5.991 9.403 1.00 0.00 C ATOM 353 CG LYS A 153 18.362 -6.096 10.795 1.00 0.00 C ATOM 354 CD LYS A 153 18.684 -4.710 11.359 1.00 0.00 C ATOM 355 CE LYS A 153 20.163 -4.602 11.735 1.00 0.00 C ATOM 356 NZ LYS A 153 20.445 -5.386 12.958 1.00 0.00 N ATOM 0 H LYS A 153 16.255 -6.912 7.308 1.00 0.00 H new ATOM 0 HA LYS A 153 18.840 -7.605 8.625 1.00 0.00 H new ATOM 0 HB2 LYS A 153 18.263 -5.237 8.819 1.00 0.00 H new ATOM 0 HB3 LYS A 153 16.700 -5.659 9.491 1.00 0.00 H new ATOM 0 HG2 LYS A 153 17.679 -6.616 11.467 1.00 0.00 H new ATOM 0 HG3 LYS A 153 19.273 -6.692 10.743 1.00 0.00 H new ATOM 0 HD2 LYS A 153 18.436 -3.947 10.622 1.00 0.00 H new ATOM 0 HD3 LYS A 153 18.067 -4.518 12.237 1.00 0.00 H new ATOM 0 HE2 LYS A 153 20.781 -4.964 10.913 1.00 0.00 H new ATOM 0 HE3 LYS A 153 20.428 -3.557 11.896 1.00 0.00 H new ATOM 0 HZ1 LYS A 153 21.453 -5.302 13.199 1.00 0.00 H new ATOM 0 HZ2 LYS A 153 19.869 -5.022 13.744 1.00 0.00 H new ATOM 0 HZ3 LYS A 153 20.211 -6.386 12.791 1.00 0.00 H new ATOM 370 N ILE A 154 15.774 -8.267 9.623 1.00 0.00 N ATOM 371 CA ILE A 154 14.966 -9.255 10.316 1.00 0.00 C ATOM 372 C ILE A 154 14.762 -10.469 9.409 1.00 0.00 C ATOM 373 O ILE A 154 15.338 -11.530 9.646 1.00 0.00 O ATOM 374 CB ILE A 154 13.659 -8.629 10.809 1.00 0.00 C ATOM 375 CG1 ILE A 154 13.883 -7.832 12.096 1.00 0.00 C ATOM 376 CG2 ILE A 154 12.571 -9.691 10.976 1.00 0.00 C ATOM 377 CD1 ILE A 154 13.000 -8.359 13.228 1.00 0.00 C ATOM 0 H ILE A 154 15.265 -7.437 9.320 1.00 0.00 H new ATOM 0 HA ILE A 154 15.481 -9.608 11.210 1.00 0.00 H new ATOM 0 HB ILE A 154 13.311 -7.927 10.052 1.00 0.00 H new ATOM 0 HG12 ILE A 154 14.931 -7.894 12.389 1.00 0.00 H new ATOM 0 HG13 ILE A 154 13.663 -6.779 11.919 1.00 0.00 H new ATOM 0 HG21 ILE A 154 11.653 -9.219 11.327 1.00 0.00 H new ATOM 0 HG22 ILE A 154 12.386 -10.176 10.018 1.00 0.00 H new ATOM 0 HG23 ILE A 154 12.897 -10.435 11.702 1.00 0.00 H new ATOM 0 HD11 ILE A 154 13.179 -7.775 14.131 1.00 0.00 H new ATOM 0 HD12 ILE A 154 11.952 -8.273 12.942 1.00 0.00 H new ATOM 0 HD13 ILE A 154 13.239 -9.405 13.419 1.00 0.00 H new ATOM 384 N HIS A 155 13.941 -10.273 8.388 1.00 0.00 N ATOM 385 CA HIS A 155 13.654 -11.339 7.443 1.00 0.00 C ATOM 386 C HIS A 155 14.794 -11.445 6.427 1.00 0.00 C ATOM 387 O HIS A 155 14.628 -12.037 5.362 1.00 0.00 O ATOM 388 CB HIS A 155 12.290 -11.128 6.782 1.00 0.00 C ATOM 389 CG HIS A 155 11.264 -10.484 7.685 1.00 0.00 C ATOM 390 ND1 HIS A 155 10.681 -11.149 8.750 1.00 0.00 N ATOM 391 CD2 HIS A 155 10.726 -9.232 7.670 1.00 0.00 C ATOM 392 CE1 HIS A 155 9.830 -10.323 9.343 1.00 0.00 C ATOM 393 NE2 HIS A 155 9.859 -9.135 8.671 1.00 0.00 N ATOM 0 H HIS A 155 13.465 -9.392 8.194 1.00 0.00 H new ATOM 0 HA HIS A 155 13.594 -12.291 7.971 1.00 0.00 H new ATOM 0 HB2 HIS A 155 12.419 -10.508 5.895 1.00 0.00 H new ATOM 0 HB3 HIS A 155 11.908 -12.091 6.444 1.00 0.00 H new ATOM 0 HD1 HIS A 155 10.873 -12.111 9.031 1.00 0.00 H new ATOM 0 HD2 HIS A 155 10.964 -8.451 6.963 1.00 0.00 H new ATOM 0 HE1 HIS A 155 9.221 -10.550 10.206 1.00 0.00 H new