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 -161:sc= -2.84 USER MOD Set 1.2: A 137 CYS SG : rot -102:sc= -10.6! USER MOD Set 1.3: A 150 HIS : no HE2:sc= -4.93! C(o=-21!,f=-30!) USER MOD Set 1.4: A 155 HIS : no HE2:sc= -2.48 K(o=-21,f=-26!) USER MOD Single : A 132 TYR OH : rot 180:sc= 0 USER MOD Single : A 138 ASN : amide:sc= -0.148 X(o=-0.15,f=-0.16) USER MOD Single : A 142 THR OG1 : rot 180:sc= 0 USER MOD Single : A 152 GLN : amide:sc= 0 X(o=0,f=-0.059) USER MOD Single : A 153 LYS NZ :NH3+ 165:sc= 0 (180deg=-0.0542) USER MOD ----------------------------------------------------------------- ATOM 33 N TYR A 132 4.128 2.646 5.356 1.00 0.00 N ATOM 34 CA TYR A 132 5.278 1.759 5.411 1.00 0.00 C ATOM 35 C TYR A 132 5.191 0.822 6.616 1.00 0.00 C ATOM 36 O TYR A 132 5.756 1.106 7.672 1.00 0.00 O ATOM 37 CB TYR A 132 6.500 2.666 5.573 1.00 0.00 C ATOM 38 CG TYR A 132 6.606 3.764 4.513 1.00 0.00 C ATOM 39 CD1 TYR A 132 7.066 3.459 3.248 1.00 0.00 C ATOM 40 CD2 TYR A 132 6.240 5.058 4.821 1.00 0.00 C ATOM 41 CE1 TYR A 132 7.165 4.493 2.249 1.00 0.00 C ATOM 42 CE2 TYR A 132 6.340 6.092 3.823 1.00 0.00 C ATOM 43 CZ TYR A 132 6.797 5.758 2.587 1.00 0.00 C ATOM 44 OH TYR A 132 6.891 6.734 1.644 1.00 0.00 O ATOM 0 HA TYR A 132 5.330 1.141 4.515 1.00 0.00 H new ATOM 0 HB2 TYR A 132 6.467 3.129 6.559 1.00 0.00 H new ATOM 0 HB3 TYR A 132 7.401 2.054 5.538 1.00 0.00 H new ATOM 0 HD1 TYR A 132 7.352 2.446 3.007 1.00 0.00 H new ATOM 0 HD2 TYR A 132 5.878 5.296 5.811 1.00 0.00 H new ATOM 0 HE1 TYR A 132 7.523 4.269 1.255 1.00 0.00 H new ATOM 0 HE2 TYR A 132 6.058 7.109 4.051 1.00 0.00 H new ATOM 0 HH TYR A 132 6.594 7.587 2.025 1.00 0.00 H new ATOM 54 N ALA A 133 4.478 -0.278 6.420 1.00 0.00 N ATOM 55 CA ALA A 133 4.309 -1.260 7.478 1.00 0.00 C ATOM 56 C ALA A 133 4.719 -2.639 6.957 1.00 0.00 C ATOM 57 O ALA A 133 4.353 -3.021 5.846 1.00 0.00 O ATOM 58 CB ALA A 133 2.862 -1.230 7.975 1.00 0.00 C ATOM 0 H ALA A 133 4.011 -0.511 5.544 1.00 0.00 H new ATOM 0 HA ALA A 133 4.950 -1.025 8.327 1.00 0.00 H new ATOM 0 HB1 ALA A 133 2.735 -1.966 8.769 1.00 0.00 H new ATOM 0 HB2 ALA A 133 2.630 -0.237 8.361 1.00 0.00 H new ATOM 0 HB3 ALA A 133 2.189 -1.465 7.150 1.00 0.00 H new ATOM 64 N CYS A 134 5.472 -3.349 7.785 1.00 0.00 N ATOM 65 CA CYS A 134 5.934 -4.677 7.421 1.00 0.00 C ATOM 66 C CYS A 134 4.819 -5.676 7.734 1.00 0.00 C ATOM 67 O CYS A 134 4.539 -5.955 8.900 1.00 0.00 O ATOM 68 CB CYS A 134 7.239 -5.036 8.136 1.00 0.00 C ATOM 69 SG CYS A 134 8.083 -6.398 7.250 1.00 0.00 S ATOM 0 H CYS A 134 5.773 -3.030 8.706 1.00 0.00 H new ATOM 0 HA CYS A 134 6.159 -4.708 6.355 1.00 0.00 H new ATOM 0 HB2 CYS A 134 7.890 -4.163 8.183 1.00 0.00 H new ATOM 0 HB3 CYS A 134 7.030 -5.334 9.164 1.00 0.00 H new ATOM 0 HG CYS A 134 8.944 -6.964 8.043 1.00 0.00 H new ATOM 74 N GLY A 135 4.211 -6.188 6.673 1.00 0.00 N ATOM 75 CA GLY A 135 3.133 -7.151 6.820 1.00 0.00 C ATOM 76 C GLY A 135 3.664 -8.498 7.314 1.00 0.00 C ATOM 77 O GLY A 135 2.904 -9.456 7.451 1.00 0.00 O ATOM 0 H GLY A 135 4.445 -5.954 5.708 1.00 0.00 H new ATOM 0 HA2 GLY A 135 2.392 -6.769 7.522 1.00 0.00 H new ATOM 0 HA3 GLY A 135 2.627 -7.284 5.864 1.00 0.00 H new ATOM 81 N LEU A 136 4.964 -8.530 7.565 1.00 0.00 N ATOM 82 CA LEU A 136 5.606 -9.744 8.040 1.00 0.00 C ATOM 83 C LEU A 136 5.627 -9.739 9.569 1.00 0.00 C ATOM 84 O LEU A 136 5.010 -10.593 10.205 1.00 0.00 O ATOM 85 CB LEU A 136 6.989 -9.903 7.406 1.00 0.00 C ATOM 86 CG LEU A 136 7.012 -10.107 5.890 1.00 0.00 C ATOM 87 CD1 LEU A 136 7.799 -8.992 5.199 1.00 0.00 C ATOM 88 CD2 LEU A 136 7.548 -11.495 5.531 1.00 0.00 C ATOM 0 H LEU A 136 5.591 -7.734 7.448 1.00 0.00 H new ATOM 0 HA LEU A 136 5.038 -10.621 7.731 1.00 0.00 H new ATOM 0 HB2 LEU A 136 7.579 -9.018 7.643 1.00 0.00 H new ATOM 0 HB3 LEU A 136 7.486 -10.752 7.875 1.00 0.00 H new ATOM 0 HG LEU A 136 5.987 -10.053 5.522 1.00 0.00 H new ATOM 0 HD11 LEU A 136 7.800 -9.161 4.122 1.00 0.00 H new ATOM 0 HD12 LEU A 136 7.334 -8.030 5.415 1.00 0.00 H new ATOM 0 HD13 LEU A 136 8.825 -8.989 5.567 1.00 0.00 H new ATOM 0 HD21 LEU A 136 7.554 -11.614 4.448 1.00 0.00 H new ATOM 0 HD22 LEU A 136 8.563 -11.603 5.913 1.00 0.00 H new ATOM 0 HD23 LEU A 136 6.909 -12.258 5.976 1.00 0.00 H new ATOM 96 N CYS A 137 6.345 -8.770 10.116 1.00 0.00 N ATOM 97 CA CYS A 137 6.455 -8.643 11.560 1.00 0.00 C ATOM 98 C CYS A 137 5.337 -7.720 12.048 1.00 0.00 C ATOM 99 O CYS A 137 5.029 -7.689 13.239 1.00 0.00 O ATOM 100 CB CYS A 137 7.837 -8.137 11.980 1.00 0.00 C ATOM 101 SG CYS A 137 8.211 -6.562 11.129 1.00 0.00 S ATOM 0 H CYS A 137 6.857 -8.065 9.586 1.00 0.00 H new ATOM 0 HA CYS A 137 6.343 -9.623 12.023 1.00 0.00 H new ATOM 0 HB2 CYS A 137 7.868 -7.993 13.060 1.00 0.00 H new ATOM 0 HB3 CYS A 137 8.595 -8.881 11.736 1.00 0.00 H new ATOM 0 HG CYS A 137 9.029 -6.785 10.144 1.00 0.00 H new ATOM 106 N ASN A 138 4.761 -6.990 11.104 1.00 0.00 N ATOM 107 CA ASN A 138 3.685 -6.068 11.423 1.00 0.00 C ATOM 108 C ASN A 138 4.273 -4.689 11.727 1.00 0.00 C ATOM 109 O ASN A 138 3.559 -3.688 11.707 1.00 0.00 O ATOM 110 CB ASN A 138 2.910 -6.533 12.657 1.00 0.00 C ATOM 111 CG ASN A 138 1.478 -5.993 12.642 1.00 0.00 C ATOM 112 OD1 ASN A 138 0.519 -6.708 12.402 1.00 0.00 O ATOM 113 ND2 ASN A 138 1.388 -4.693 12.908 1.00 0.00 N ATOM 0 H ASN A 138 5.020 -7.019 10.118 1.00 0.00 H new ATOM 0 HA ASN A 138 3.011 -6.027 10.567 1.00 0.00 H new ATOM 0 HB2 ASN A 138 2.891 -7.622 12.690 1.00 0.00 H new ATOM 0 HB3 ASN A 138 3.420 -6.196 13.559 1.00 0.00 H new ATOM 0 HD21 ASN A 138 0.476 -4.237 12.920 1.00 0.00 H new ATOM 0 HD22 ASN A 138 2.231 -4.152 13.100 1.00 0.00 H new ATOM 119 N ARG A 139 5.570 -4.680 12.001 1.00 0.00 N ATOM 120 CA ARG A 139 6.262 -3.441 12.308 1.00 0.00 C ATOM 121 C ARG A 139 5.980 -2.394 11.228 1.00 0.00 C ATOM 122 O ARG A 139 5.672 -2.740 10.088 1.00 0.00 O ATOM 123 CB ARG A 139 7.772 -3.664 12.411 1.00 0.00 C ATOM 124 CG ARG A 139 8.121 -4.483 13.655 1.00 0.00 C ATOM 125 CD ARG A 139 9.252 -3.824 14.446 1.00 0.00 C ATOM 126 NE ARG A 139 10.562 -4.221 13.883 1.00 0.00 N ATOM 127 CZ ARG A 139 11.665 -4.426 14.617 1.00 0.00 C ATOM 128 NH1 ARG A 139 11.869 -3.711 15.732 1.00 0.00 N ATOM 129 NH2 ARG A 139 12.563 -5.343 14.235 1.00 0.00 N ATOM 0 H ARG A 139 6.159 -5.512 12.017 1.00 0.00 H new ATOM 0 HA ARG A 139 5.893 -3.085 13.270 1.00 0.00 H new ATOM 0 HB2 ARG A 139 8.129 -4.180 11.520 1.00 0.00 H new ATOM 0 HB3 ARG A 139 8.284 -2.702 12.449 1.00 0.00 H new ATOM 0 HG2 ARG A 139 7.239 -4.582 14.288 1.00 0.00 H new ATOM 0 HG3 ARG A 139 8.417 -5.490 13.361 1.00 0.00 H new ATOM 0 HD2 ARG A 139 9.146 -2.740 14.413 1.00 0.00 H new ATOM 0 HD3 ARG A 139 9.193 -4.118 15.494 1.00 0.00 H new ATOM 0 HE ARG A 139 10.630 -4.347 12.873 1.00 0.00 H new ATOM 0 HH11 ARG A 139 11.185 -3.012 16.022 1.00 0.00 H new ATOM 0 HH12 ARG A 139 12.708 -3.866 16.291 1.00 0.00 H new ATOM 0 HH21 ARG A 139 12.408 -5.886 13.385 1.00 0.00 H new ATOM 0 HH22 ARG A 139 13.402 -5.499 14.794 1.00 0.00 H new ATOM 141 N ALA A 140 6.098 -1.136 11.624 1.00 0.00 N ATOM 142 CA ALA A 140 5.860 -0.036 10.704 1.00 0.00 C ATOM 143 C ALA A 140 6.849 1.093 11.000 1.00 0.00 C ATOM 144 O ALA A 140 7.106 1.410 12.161 1.00 0.00 O ATOM 145 CB ALA A 140 4.404 0.419 10.818 1.00 0.00 C ATOM 0 H ALA A 140 6.355 -0.853 12.570 1.00 0.00 H new ATOM 0 HA ALA A 140 6.022 -0.355 9.674 1.00 0.00 H new ATOM 0 HB1 ALA A 140 4.225 1.244 10.128 1.00 0.00 H new ATOM 0 HB2 ALA A 140 3.743 -0.411 10.570 1.00 0.00 H new ATOM 0 HB3 ALA A 140 4.205 0.749 11.838 1.00 0.00 H new ATOM 151 N PHE A 141 7.375 1.670 9.930 1.00 0.00 N ATOM 152 CA PHE A 141 8.330 2.758 10.060 1.00 0.00 C ATOM 153 C PHE A 141 7.855 3.999 9.301 1.00 0.00 C ATOM 154 O PHE A 141 6.899 3.930 8.529 1.00 0.00 O ATOM 155 CB PHE A 141 9.646 2.274 9.447 1.00 0.00 C ATOM 156 CG PHE A 141 10.137 0.936 10.005 1.00 0.00 C ATOM 157 CD1 PHE A 141 9.703 -0.229 9.457 1.00 0.00 C ATOM 158 CD2 PHE A 141 11.008 0.914 11.050 1.00 0.00 C ATOM 159 CE1 PHE A 141 10.159 -1.471 9.975 1.00 0.00 C ATOM 160 CE2 PHE A 141 11.463 -0.327 11.568 1.00 0.00 C ATOM 161 CZ PHE A 141 11.030 -1.493 11.019 1.00 0.00 C ATOM 0 H PHE A 141 7.158 1.405 8.969 1.00 0.00 H new ATOM 0 HA PHE A 141 8.444 3.028 11.110 1.00 0.00 H new ATOM 0 HB2 PHE A 141 9.520 2.182 8.368 1.00 0.00 H new ATOM 0 HB3 PHE A 141 10.413 3.030 9.615 1.00 0.00 H new ATOM 0 HD1 PHE A 141 9.011 -0.211 8.628 1.00 0.00 H new ATOM 0 HD2 PHE A 141 11.353 1.840 11.485 1.00 0.00 H new ATOM 0 HE1 PHE A 141 9.814 -2.397 9.540 1.00 0.00 H new ATOM 0 HE2 PHE A 141 12.153 -0.345 12.398 1.00 0.00 H new ATOM 0 HZ PHE A 141 11.378 -2.437 11.412 1.00 0.00 H new ATOM 171 N THR A 142 8.542 5.104 9.548 1.00 0.00 N ATOM 172 CA THR A 142 8.203 6.358 8.898 1.00 0.00 C ATOM 173 C THR A 142 8.764 6.391 7.476 1.00 0.00 C ATOM 174 O THR A 142 8.123 6.912 6.563 1.00 0.00 O ATOM 175 CB THR A 142 8.713 7.501 9.779 1.00 0.00 C ATOM 176 OG1 THR A 142 7.699 7.655 10.768 1.00 0.00 O ATOM 177 CG2 THR A 142 8.726 8.843 9.046 1.00 0.00 C ATOM 0 H THR A 142 9.333 5.157 10.190 1.00 0.00 H new ATOM 0 HA THR A 142 7.124 6.468 8.790 1.00 0.00 H new ATOM 0 HB THR A 142 9.719 7.269 10.129 1.00 0.00 H new ATOM 0 HG1 THR A 142 7.949 8.375 11.384 1.00 0.00 H new ATOM 0 HG21 THR A 142 9.096 9.620 9.715 1.00 0.00 H new ATOM 0 HG22 THR A 142 9.377 8.775 8.174 1.00 0.00 H new ATOM 0 HG23 THR A 142 7.715 9.092 8.725 1.00 0.00 H new ATOM 183 N ARG A 143 9.954 5.827 7.330 1.00 0.00 N ATOM 184 CA ARG A 143 10.609 5.785 6.034 1.00 0.00 C ATOM 185 C ARG A 143 10.546 4.371 5.453 1.00 0.00 C ATOM 186 O ARG A 143 10.298 3.409 6.178 1.00 0.00 O ATOM 187 CB ARG A 143 12.072 6.221 6.142 1.00 0.00 C ATOM 188 CG ARG A 143 12.238 7.334 7.178 1.00 0.00 C ATOM 189 CD ARG A 143 13.134 6.879 8.331 1.00 0.00 C ATOM 190 NE ARG A 143 14.393 7.658 8.331 1.00 0.00 N ATOM 191 CZ ARG A 143 14.504 8.906 8.808 1.00 0.00 C ATOM 192 NH1 ARG A 143 13.405 9.635 9.039 1.00 0.00 N ATOM 193 NH2 ARG A 143 15.716 9.424 9.052 1.00 0.00 N ATOM 0 H ARG A 143 10.482 5.395 8.089 1.00 0.00 H new ATOM 0 HA ARG A 143 10.084 6.476 5.374 1.00 0.00 H new ATOM 0 HB2 ARG A 143 12.690 5.367 6.419 1.00 0.00 H new ATOM 0 HB3 ARG A 143 12.424 6.568 5.171 1.00 0.00 H new ATOM 0 HG2 ARG A 143 12.669 8.216 6.704 1.00 0.00 H new ATOM 0 HG3 ARG A 143 11.261 7.625 7.564 1.00 0.00 H new ATOM 0 HD2 ARG A 143 12.615 7.011 9.280 1.00 0.00 H new ATOM 0 HD3 ARG A 143 13.354 5.816 8.234 1.00 0.00 H new ATOM 0 HE ARG A 143 15.228 7.218 7.944 1.00 0.00 H new ATOM 0 HH11 ARG A 143 12.483 9.241 8.852 1.00 0.00 H new ATOM 0 HH12 ARG A 143 13.490 10.584 9.402 1.00 0.00 H new ATOM 0 HH21 ARG A 143 16.553 8.869 8.875 1.00 0.00 H new ATOM 0 HH22 ARG A 143 15.801 10.373 9.415 1.00 0.00 H new ATOM 205 N ARG A 144 10.776 4.290 4.151 1.00 0.00 N ATOM 206 CA ARG A 144 10.750 3.009 3.465 1.00 0.00 C ATOM 207 C ARG A 144 12.034 2.228 3.748 1.00 0.00 C ATOM 208 O ARG A 144 11.988 1.031 4.026 1.00 0.00 O ATOM 209 CB ARG A 144 10.598 3.198 1.954 1.00 0.00 C ATOM 210 CG ARG A 144 9.806 2.045 1.334 1.00 0.00 C ATOM 211 CD ARG A 144 10.040 1.967 -0.176 1.00 0.00 C ATOM 212 NE ARG A 144 10.350 0.574 -0.569 1.00 0.00 N ATOM 213 CZ ARG A 144 9.539 -0.196 -1.307 1.00 0.00 C ATOM 214 NH1 ARG A 144 9.388 0.053 -2.616 1.00 0.00 N ATOM 215 NH2 ARG A 144 8.881 -1.215 -0.738 1.00 0.00 N ATOM 0 H ARG A 144 10.981 5.090 3.553 1.00 0.00 H new ATOM 0 HA ARG A 144 9.892 2.450 3.839 1.00 0.00 H new ATOM 0 HB2 ARG A 144 10.092 4.142 1.751 1.00 0.00 H new ATOM 0 HB3 ARG A 144 11.583 3.258 1.491 1.00 0.00 H new ATOM 0 HG2 ARG A 144 10.101 1.105 1.800 1.00 0.00 H new ATOM 0 HG3 ARG A 144 8.743 2.180 1.534 1.00 0.00 H new ATOM 0 HD2 ARG A 144 9.155 2.315 -0.708 1.00 0.00 H new ATOM 0 HD3 ARG A 144 10.861 2.625 -0.459 1.00 0.00 H new ATOM 0 HE ARG A 144 11.236 0.175 -0.259 1.00 0.00 H new ATOM 0 HH11 ARG A 144 9.890 0.828 -3.049 1.00 0.00 H new ATOM 0 HH12 ARG A 144 8.771 -0.533 -3.179 1.00 0.00 H new ATOM 0 HH21 ARG A 144 8.997 -1.405 0.257 1.00 0.00 H new ATOM 0 HH22 ARG A 144 8.264 -1.801 -1.300 1.00 0.00 H new ATOM 227 N ASP A 145 13.150 2.937 3.668 1.00 0.00 N ATOM 228 CA ASP A 145 14.445 2.325 3.914 1.00 0.00 C ATOM 229 C ASP A 145 14.370 1.474 5.182 1.00 0.00 C ATOM 230 O ASP A 145 14.862 0.347 5.208 1.00 0.00 O ATOM 231 CB ASP A 145 15.527 3.388 4.119 1.00 0.00 C ATOM 232 CG ASP A 145 15.585 3.986 5.526 1.00 0.00 C ATOM 233 OD1 ASP A 145 14.530 4.478 5.977 1.00 0.00 O ATOM 234 OD2 ASP A 145 16.686 3.936 6.118 1.00 0.00 O ATOM 0 H ASP A 145 13.185 3.930 3.436 1.00 0.00 H new ATOM 0 HA ASP A 145 14.700 1.715 3.047 1.00 0.00 H new ATOM 0 HB2 ASP A 145 16.497 2.948 3.887 1.00 0.00 H new ATOM 0 HB3 ASP A 145 15.364 4.194 3.404 1.00 0.00 H new ATOM 239 N LEU A 146 13.752 2.046 6.204 1.00 0.00 N ATOM 240 CA LEU A 146 13.606 1.354 7.473 1.00 0.00 C ATOM 241 C LEU A 146 12.814 0.064 7.258 1.00 0.00 C ATOM 242 O LEU A 146 13.071 -0.944 7.915 1.00 0.00 O ATOM 243 CB LEU A 146 12.994 2.284 8.524 1.00 0.00 C ATOM 244 CG LEU A 146 13.982 3.127 9.332 1.00 0.00 C ATOM 245 CD1 LEU A 146 15.117 3.641 8.444 1.00 0.00 C ATOM 246 CD2 LEU A 146 13.266 4.264 10.061 1.00 0.00 C ATOM 0 H LEU A 146 13.346 2.982 6.179 1.00 0.00 H new ATOM 0 HA LEU A 146 14.582 1.067 7.864 1.00 0.00 H new ATOM 0 HB2 LEU A 146 12.298 2.957 8.023 1.00 0.00 H new ATOM 0 HB3 LEU A 146 12.410 1.680 9.218 1.00 0.00 H new ATOM 0 HG LEU A 146 14.431 2.490 10.094 1.00 0.00 H new ATOM 0 HD11 LEU A 146 15.806 4.237 9.042 1.00 0.00 H new ATOM 0 HD12 LEU A 146 15.651 2.796 8.011 1.00 0.00 H new ATOM 0 HD13 LEU A 146 14.704 4.257 7.645 1.00 0.00 H new ATOM 0 HD21 LEU A 146 13.992 4.847 10.627 1.00 0.00 H new ATOM 0 HD22 LEU A 146 12.771 4.908 9.334 1.00 0.00 H new ATOM 0 HD23 LEU A 146 12.523 3.849 10.742 1.00 0.00 H new ATOM 254 N LEU A 147 11.866 0.136 6.335 1.00 0.00 N ATOM 255 CA LEU A 147 11.034 -1.014 6.024 1.00 0.00 C ATOM 256 C LEU A 147 11.856 -2.032 5.232 1.00 0.00 C ATOM 257 O LEU A 147 11.747 -3.236 5.460 1.00 0.00 O ATOM 258 CB LEU A 147 9.752 -0.573 5.316 1.00 0.00 C ATOM 259 CG LEU A 147 9.042 -1.643 4.484 1.00 0.00 C ATOM 260 CD1 LEU A 147 8.504 -2.763 5.375 1.00 0.00 C ATOM 261 CD2 LEU A 147 7.946 -1.024 3.615 1.00 0.00 C ATOM 0 H LEU A 147 11.656 0.974 5.792 1.00 0.00 H new ATOM 0 HA LEU A 147 10.709 -1.509 6.940 1.00 0.00 H new ATOM 0 HB2 LEU A 147 9.054 -0.204 6.068 1.00 0.00 H new ATOM 0 HB3 LEU A 147 9.992 0.267 4.663 1.00 0.00 H new ATOM 0 HG LEU A 147 9.772 -2.091 3.810 1.00 0.00 H new ATOM 0 HD11 LEU A 147 8.004 -3.510 4.758 1.00 0.00 H new ATOM 0 HD12 LEU A 147 9.330 -3.229 5.912 1.00 0.00 H new ATOM 0 HD13 LEU A 147 7.794 -2.349 6.091 1.00 0.00 H new ATOM 0 HD21 LEU A 147 7.457 -1.806 3.034 1.00 0.00 H new ATOM 0 HD22 LEU A 147 7.211 -0.532 4.252 1.00 0.00 H new ATOM 0 HD23 LEU A 147 8.388 -0.292 2.939 1.00 0.00 H new ATOM 269 N ILE A 148 12.659 -1.513 4.315 1.00 0.00 N ATOM 270 CA ILE A 148 13.498 -2.362 3.486 1.00 0.00 C ATOM 271 C ILE A 148 14.576 -3.011 4.357 1.00 0.00 C ATOM 272 O ILE A 148 14.559 -4.222 4.572 1.00 0.00 O ATOM 273 CB ILE A 148 14.057 -1.571 2.303 1.00 0.00 C ATOM 274 CG1 ILE A 148 12.933 -0.903 1.508 1.00 0.00 C ATOM 275 CG2 ILE A 148 14.937 -2.456 1.418 1.00 0.00 C ATOM 276 CD1 ILE A 148 13.456 -0.341 0.184 1.00 0.00 C ATOM 0 H ILE A 148 12.747 -0.514 4.128 1.00 0.00 H new ATOM 0 HA ILE A 148 12.910 -3.170 3.050 1.00 0.00 H new ATOM 0 HB ILE A 148 14.691 -0.775 2.694 1.00 0.00 H new ATOM 0 HG12 ILE A 148 12.141 -1.626 1.313 1.00 0.00 H new ATOM 0 HG13 ILE A 148 12.492 -0.100 2.099 1.00 0.00 H new ATOM 0 HG21 ILE A 148 15.322 -1.869 0.584 1.00 0.00 H new ATOM 0 HG22 ILE A 148 15.770 -2.843 2.004 1.00 0.00 H new ATOM 0 HG23 ILE A 148 14.347 -3.288 1.034 1.00 0.00 H new ATOM 0 HD11 ILE A 148 12.637 0.128 -0.361 1.00 0.00 H new ATOM 0 HD12 ILE A 148 14.230 0.400 0.384 1.00 0.00 H new ATOM 0 HD13 ILE A 148 13.874 -1.150 -0.415 1.00 0.00 H new ATOM 283 N ARG A 149 15.488 -2.176 4.834 1.00 0.00 N ATOM 284 CA ARG A 149 16.572 -2.655 5.677 1.00 0.00 C ATOM 285 C ARG A 149 16.045 -3.672 6.691 1.00 0.00 C ATOM 286 O ARG A 149 16.738 -4.631 7.028 1.00 0.00 O ATOM 287 CB ARG A 149 17.239 -1.498 6.424 1.00 0.00 C ATOM 288 CG ARG A 149 18.672 -1.282 5.932 1.00 0.00 C ATOM 289 CD ARG A 149 19.209 0.076 6.387 1.00 0.00 C ATOM 290 NE ARG A 149 18.793 1.130 5.435 1.00 0.00 N ATOM 291 CZ ARG A 149 18.859 1.007 4.102 1.00 0.00 C ATOM 292 NH1 ARG A 149 19.993 1.310 3.456 1.00 0.00 N ATOM 293 NH2 ARG A 149 17.790 0.580 3.416 1.00 0.00 N ATOM 0 H ARG A 149 15.499 -1.172 4.653 1.00 0.00 H new ATOM 0 HA ARG A 149 17.311 -3.130 5.032 1.00 0.00 H new ATOM 0 HB2 ARG A 149 16.660 -0.586 6.281 1.00 0.00 H new ATOM 0 HB3 ARG A 149 17.245 -1.707 7.494 1.00 0.00 H new ATOM 0 HG2 ARG A 149 19.314 -2.077 6.312 1.00 0.00 H new ATOM 0 HG3 ARG A 149 18.700 -1.342 4.844 1.00 0.00 H new ATOM 0 HD2 ARG A 149 18.836 0.308 7.385 1.00 0.00 H new ATOM 0 HD3 ARG A 149 20.296 0.043 6.453 1.00 0.00 H new ATOM 0 HE ARG A 149 18.434 2.005 5.817 1.00 0.00 H new ATOM 0 HH11 ARG A 149 20.807 1.634 3.979 1.00 0.00 H new ATOM 0 HH12 ARG A 149 20.043 1.216 2.442 1.00 0.00 H new ATOM 0 HH21 ARG A 149 16.927 0.349 3.908 1.00 0.00 H new ATOM 0 HH22 ARG A 149 17.839 0.486 2.402 1.00 0.00 H new ATOM 305 N HIS A 150 14.828 -3.427 7.150 1.00 0.00 N ATOM 306 CA HIS A 150 14.201 -4.311 8.119 1.00 0.00 C ATOM 307 C HIS A 150 14.085 -5.718 7.531 1.00 0.00 C ATOM 308 O HIS A 150 14.466 -6.696 8.172 1.00 0.00 O ATOM 309 CB HIS A 150 12.855 -3.746 8.578 1.00 0.00 C ATOM 310 CG HIS A 150 11.911 -4.786 9.135 1.00 0.00 C ATOM 311 ND1 HIS A 150 11.991 -5.251 10.436 1.00 0.00 N ATOM 312 CD2 HIS A 150 10.867 -5.443 8.554 1.00 0.00 C ATOM 313 CE1 HIS A 150 11.034 -6.148 10.619 1.00 0.00 C ATOM 314 NE2 HIS A 150 10.339 -6.266 9.452 1.00 0.00 N ATOM 0 H HIS A 150 14.258 -2.629 6.869 1.00 0.00 H new ATOM 0 HA HIS A 150 14.824 -4.379 9.011 1.00 0.00 H new ATOM 0 HB2 HIS A 150 13.032 -2.986 9.339 1.00 0.00 H new ATOM 0 HB3 HIS A 150 12.375 -3.248 7.735 1.00 0.00 H new ATOM 0 HD1 HIS A 150 12.671 -4.953 11.135 1.00 0.00 H new ATOM 0 HD2 HIS A 150 10.527 -5.316 7.537 1.00 0.00 H new ATOM 0 HE1 HIS A 150 10.838 -6.691 11.532 1.00 0.00 H new ATOM 322 N ALA A 151 13.557 -5.776 6.317 1.00 0.00 N ATOM 323 CA ALA A 151 13.386 -7.047 5.634 1.00 0.00 C ATOM 324 C ALA A 151 14.752 -7.712 5.453 1.00 0.00 C ATOM 325 O ALA A 151 14.866 -8.934 5.525 1.00 0.00 O ATOM 326 CB ALA A 151 12.666 -6.820 4.304 1.00 0.00 C ATOM 0 H ALA A 151 13.242 -4.962 5.789 1.00 0.00 H new ATOM 0 HA ALA A 151 12.768 -7.721 6.227 1.00 0.00 H new ATOM 0 HB1 ALA A 151 12.538 -7.774 3.792 1.00 0.00 H new ATOM 0 HB2 ALA A 151 11.689 -6.374 4.491 1.00 0.00 H new ATOM 0 HB3 ALA A 151 13.257 -6.150 3.680 1.00 0.00 H new ATOM 332 N GLN A 152 15.753 -6.877 5.221 1.00 0.00 N ATOM 333 CA GLN A 152 17.107 -7.368 5.029 1.00 0.00 C ATOM 334 C GLN A 152 17.801 -7.556 6.379 1.00 0.00 C ATOM 335 O GLN A 152 18.889 -8.125 6.449 1.00 0.00 O ATOM 336 CB GLN A 152 17.910 -6.427 4.127 1.00 0.00 C ATOM 337 CG GLN A 152 17.584 -6.672 2.652 1.00 0.00 C ATOM 338 CD GLN A 152 18.067 -5.509 1.784 1.00 0.00 C ATOM 339 OE1 GLN A 152 17.293 -4.817 1.141 1.00 0.00 O ATOM 340 NE2 GLN A 152 19.384 -5.332 1.801 1.00 0.00 N ATOM 0 H GLN A 152 15.654 -5.864 5.162 1.00 0.00 H new ATOM 0 HA GLN A 152 17.053 -8.337 4.532 1.00 0.00 H new ATOM 0 HB2 GLN A 152 17.687 -5.392 4.385 1.00 0.00 H new ATOM 0 HB3 GLN A 152 18.976 -6.576 4.297 1.00 0.00 H new ATOM 0 HG2 GLN A 152 18.054 -7.598 2.321 1.00 0.00 H new ATOM 0 HG3 GLN A 152 16.508 -6.800 2.530 1.00 0.00 H new ATOM 0 HE21 GLN A 152 19.974 -5.947 2.361 1.00 0.00 H new ATOM 0 HE22 GLN A 152 19.805 -4.581 1.254 1.00 0.00 H new ATOM 348 N LYS A 153 17.143 -7.066 7.420 1.00 0.00 N ATOM 349 CA LYS A 153 17.683 -7.172 8.764 1.00 0.00 C ATOM 350 C LYS A 153 17.008 -8.338 9.490 1.00 0.00 C ATOM 351 O LYS A 153 17.655 -9.334 9.808 1.00 0.00 O ATOM 352 CB LYS A 153 17.559 -5.836 9.499 1.00 0.00 C ATOM 353 CG LYS A 153 17.369 -6.053 11.003 1.00 0.00 C ATOM 354 CD LYS A 153 17.782 -4.809 11.793 1.00 0.00 C ATOM 355 CE LYS A 153 16.556 -4.055 12.309 1.00 0.00 C ATOM 356 NZ LYS A 153 15.924 -4.794 13.424 1.00 0.00 N ATOM 0 H LYS A 153 16.241 -6.595 7.359 1.00 0.00 H new ATOM 0 HA LYS A 153 18.750 -7.392 8.729 1.00 0.00 H new ATOM 0 HB2 LYS A 153 18.452 -5.236 9.324 1.00 0.00 H new ATOM 0 HB3 LYS A 153 16.715 -5.274 9.099 1.00 0.00 H new ATOM 0 HG2 LYS A 153 16.326 -6.290 11.211 1.00 0.00 H new ATOM 0 HG3 LYS A 153 17.961 -6.908 11.328 1.00 0.00 H new ATOM 0 HD2 LYS A 153 18.414 -5.100 12.632 1.00 0.00 H new ATOM 0 HD3 LYS A 153 18.377 -4.152 11.159 1.00 0.00 H new ATOM 0 HE2 LYS A 153 16.848 -3.060 12.644 1.00 0.00 H new ATOM 0 HE3 LYS A 153 15.837 -3.921 11.500 1.00 0.00 H new ATOM 0 HZ1 LYS A 153 15.263 -4.167 13.925 1.00 0.00 H new ATOM 0 HZ2 LYS A 153 15.406 -5.614 13.048 1.00 0.00 H new ATOM 0 HZ3 LYS A 153 16.658 -5.121 14.084 1.00 0.00 H new ATOM 370 N ILE A 154 15.715 -8.175 9.730 1.00 0.00 N ATOM 371 CA ILE A 154 14.945 -9.202 10.411 1.00 0.00 C ATOM 372 C ILE A 154 14.781 -10.408 9.485 1.00 0.00 C ATOM 373 O ILE A 154 15.382 -11.457 9.714 1.00 0.00 O ATOM 374 CB ILE A 154 13.619 -8.630 10.917 1.00 0.00 C ATOM 375 CG1 ILE A 154 13.815 -7.875 12.235 1.00 0.00 C ATOM 376 CG2 ILE A 154 12.559 -9.726 11.037 1.00 0.00 C ATOM 377 CD1 ILE A 154 12.843 -8.378 13.304 1.00 0.00 C ATOM 0 H ILE A 154 15.181 -7.347 9.465 1.00 0.00 H new ATOM 0 HA ILE A 154 15.474 -9.550 11.298 1.00 0.00 H new ATOM 0 HB ILE A 154 13.256 -7.910 10.184 1.00 0.00 H new ATOM 0 HG12 ILE A 154 14.840 -8.002 12.582 1.00 0.00 H new ATOM 0 HG13 ILE A 154 13.663 -6.808 12.073 1.00 0.00 H new ATOM 0 HG21 ILE A 154 11.627 -9.292 11.399 1.00 0.00 H new ATOM 0 HG22 ILE A 154 12.393 -10.180 10.060 1.00 0.00 H new ATOM 0 HG23 ILE A 154 12.901 -10.488 11.738 1.00 0.00 H new ATOM 0 HD11 ILE A 154 13.003 -7.826 14.230 1.00 0.00 H new ATOM 0 HD12 ILE A 154 11.818 -8.227 12.964 1.00 0.00 H new ATOM 0 HD13 ILE A 154 13.014 -9.440 13.481 1.00 0.00 H new ATOM 384 N HIS A 155 13.963 -10.220 8.460 1.00 0.00 N ATOM 385 CA HIS A 155 13.712 -11.280 7.498 1.00 0.00 C ATOM 386 C HIS A 155 14.869 -11.355 6.502 1.00 0.00 C ATOM 387 O HIS A 155 14.732 -11.934 5.426 1.00 0.00 O ATOM 388 CB HIS A 155 12.355 -11.086 6.818 1.00 0.00 C ATOM 389 CG HIS A 155 11.305 -10.463 7.706 1.00 0.00 C ATOM 390 ND1 HIS A 155 10.694 -11.151 8.740 1.00 0.00 N ATOM 391 CD2 HIS A 155 10.766 -9.210 7.706 1.00 0.00 C ATOM 392 CE1 HIS A 155 9.827 -10.339 9.328 1.00 0.00 C ATOM 393 NE2 HIS A 155 9.873 -9.137 8.685 1.00 0.00 N ATOM 0 H HIS A 155 13.465 -9.349 8.275 1.00 0.00 H new ATOM 0 HA HIS A 155 13.661 -12.239 8.014 1.00 0.00 H new ATOM 0 HB2 HIS A 155 12.489 -10.459 5.936 1.00 0.00 H new ATOM 0 HB3 HIS A 155 11.994 -12.053 6.469 1.00 0.00 H new ATOM 0 HD1 HIS A 155 10.879 -12.118 9.005 1.00 0.00 H new ATOM 0 HD2 HIS A 155 11.023 -8.412 7.025 1.00 0.00 H new ATOM 0 HE1 HIS A 155 9.195 -10.586 10.168 1.00 0.00 H new