USER MOD reduce.3.24.130724 H: found=0, std=0, add=203, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 201 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 Single : A 1 SER N :NH3+ -116:sc= 0.107 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= -0.51 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 SER OG : rot -45:sc= 0.0107 USER MOD Single : A 7 SER OG : rot 14:sc= 0.41! USER MOD Single : A 15 GLN : amide:sc= -0.473 K(o=-0.47,f=-1.1) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot -27:sc= 1.03 USER MOD Single : A 24 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 5.515 3.355 -1.637 1.00 55.43 N ATOM 2 CA SER A 1 4.452 2.365 -1.765 1.00 51.01 C ATOM 3 C SER A 1 4.885 1.217 -2.672 1.00 4.04 C ATOM 4 O SER A 1 5.903 1.305 -3.359 1.00 71.31 O ATOM 5 CB SER A 1 3.183 3.016 -2.319 1.00 0.11 C ATOM 6 OG SER A 1 3.305 3.270 -3.708 1.00 34.12 O ATOM 0 H1 SER A 1 5.836 3.393 -0.649 1.00 55.43 H new ATOM 0 H2 SER A 1 6.312 3.090 -2.250 1.00 55.43 H new ATOM 0 H3 SER A 1 5.156 4.289 -1.921 1.00 55.43 H new ATOM 0 HA SER A 1 4.243 1.963 -0.774 1.00 51.01 H new ATOM 0 HB2 SER A 1 2.328 2.364 -2.139 1.00 0.11 H new ATOM 0 HB3 SER A 1 2.989 3.950 -1.791 1.00 0.11 H new ATOM 0 HG SER A 1 2.481 3.684 -4.038 1.00 34.12 H new ATOM 12 N ARG A 2 4.106 0.141 -2.667 1.00 34.11 N ATOM 13 CA ARG A 2 4.408 -1.026 -3.487 1.00 44.32 C ATOM 14 C ARG A 2 5.816 -1.541 -3.202 1.00 1.55 C ATOM 15 O ARG A 2 6.566 -1.870 -4.121 1.00 12.14 O ATOM 16 CB ARG A 2 4.271 -0.682 -4.971 1.00 41.54 C ATOM 17 CG ARG A 2 2.830 -0.573 -5.441 1.00 15.34 C ATOM 18 CD ARG A 2 2.278 0.828 -5.226 1.00 31.04 C ATOM 19 NE ARG A 2 0.841 0.895 -5.479 1.00 42.32 N ATOM 20 CZ ARG A 2 0.313 1.002 -6.693 1.00 45.05 C ATOM 21 NH1 ARG A 2 1.100 1.053 -7.760 1.00 30.24 N ATOM 22 NH2 ARG A 2 -1.004 1.058 -6.843 1.00 62.32 N ATOM 0 H ARG A 2 3.260 0.053 -2.104 1.00 34.11 H new ATOM 0 HA ARG A 2 3.694 -1.810 -3.235 1.00 44.32 H new ATOM 0 HB2 ARG A 2 4.780 0.262 -5.165 1.00 41.54 H new ATOM 0 HB3 ARG A 2 4.780 -1.445 -5.560 1.00 41.54 H new ATOM 0 HG2 ARG A 2 2.771 -0.830 -6.499 1.00 15.34 H new ATOM 0 HG3 ARG A 2 2.215 -1.294 -4.903 1.00 15.34 H new ATOM 0 HD2 ARG A 2 2.481 1.145 -4.203 1.00 31.04 H new ATOM 0 HD3 ARG A 2 2.795 1.526 -5.884 1.00 31.04 H new ATOM 0 HE ARG A 2 0.208 0.858 -4.680 1.00 42.32 H new ATOM 0 HH11 ARG A 2 2.113 1.010 -7.649 1.00 30.24 H new ATOM 0 HH12 ARG A 2 0.692 1.135 -8.691 1.00 30.24 H new ATOM 0 HH21 ARG A 2 -1.613 1.019 -6.025 1.00 62.32 H new ATOM 0 HH22 ARG A 2 -1.408 1.140 -7.776 1.00 62.32 H new ATOM 36 N SER A 3 6.168 -1.606 -1.921 1.00 62.55 N ATOM 37 CA SER A 3 7.487 -2.077 -1.515 1.00 1.13 C ATOM 38 C SER A 3 7.402 -3.474 -0.907 1.00 1.42 C ATOM 39 O SER A 3 8.213 -3.843 -0.057 1.00 73.45 O ATOM 40 CB SER A 3 8.110 -1.107 -0.508 1.00 74.32 C ATOM 41 OG SER A 3 7.553 -1.285 0.783 1.00 73.13 O ATOM 0 H SER A 3 5.559 -1.339 -1.148 1.00 62.55 H new ATOM 0 HA SER A 3 8.118 -2.124 -2.402 1.00 1.13 H new ATOM 0 HB2 SER A 3 9.188 -1.263 -0.467 1.00 74.32 H new ATOM 0 HB3 SER A 3 7.949 -0.081 -0.839 1.00 74.32 H new ATOM 0 HG SER A 3 7.969 -0.655 1.408 1.00 73.13 H new ATOM 47 N SER A 4 6.414 -4.245 -1.348 1.00 71.24 N ATOM 48 CA SER A 4 6.219 -5.600 -0.846 1.00 62.20 C ATOM 49 C SER A 4 6.643 -6.632 -1.887 1.00 43.20 C ATOM 50 O SER A 4 6.826 -7.809 -1.573 1.00 41.23 O ATOM 51 CB SER A 4 4.754 -5.819 -0.462 1.00 45.21 C ATOM 52 OG SER A 4 4.605 -6.978 0.339 1.00 32.01 O ATOM 0 H SER A 4 5.736 -3.955 -2.052 1.00 71.24 H new ATOM 0 HA SER A 4 6.842 -5.725 0.039 1.00 62.20 H new ATOM 0 HB2 SER A 4 4.383 -4.949 0.079 1.00 45.21 H new ATOM 0 HB3 SER A 4 4.149 -5.916 -1.363 1.00 45.21 H new ATOM 0 HG SER A 4 5.130 -7.711 -0.045 1.00 32.01 H new ATOM 58 N LEU A 5 6.798 -6.182 -3.127 1.00 51.03 N ATOM 59 CA LEU A 5 7.201 -7.065 -4.217 1.00 13.33 C ATOM 60 C LEU A 5 8.491 -6.575 -4.866 1.00 0.31 C ATOM 61 O LEU A 5 9.434 -7.344 -5.055 1.00 15.12 O ATOM 62 CB LEU A 5 6.090 -7.153 -5.265 1.00 43.21 C ATOM 63 CG LEU A 5 4.706 -7.541 -4.745 1.00 54.23 C ATOM 64 CD1 LEU A 5 3.699 -7.581 -5.885 1.00 4.50 C ATOM 65 CD2 LEU A 5 4.761 -8.884 -4.033 1.00 34.32 C ATOM 0 H LEU A 5 6.651 -5.211 -3.403 1.00 51.03 H new ATOM 0 HA LEU A 5 7.380 -8.057 -3.802 1.00 13.33 H new ATOM 0 HB2 LEU A 5 6.011 -6.187 -5.764 1.00 43.21 H new ATOM 0 HB3 LEU A 5 6.388 -7.879 -6.022 1.00 43.21 H new ATOM 0 HG LEU A 5 4.383 -6.785 -4.029 1.00 54.23 H new ATOM 0 HD11 LEU A 5 2.720 -7.859 -5.496 1.00 4.50 H new ATOM 0 HD12 LEU A 5 3.638 -6.598 -6.352 1.00 4.50 H new ATOM 0 HD13 LEU A 5 4.017 -8.315 -6.626 1.00 4.50 H new ATOM 0 HD21 LEU A 5 3.767 -9.144 -3.669 1.00 34.32 H new ATOM 0 HD22 LEU A 5 5.105 -9.650 -4.728 1.00 34.32 H new ATOM 0 HD23 LEU A 5 5.450 -8.821 -3.191 1.00 34.32 H new ATOM 77 N ARG A 6 8.527 -5.290 -5.203 1.00 54.35 N ATOM 78 CA ARG A 6 9.702 -4.697 -5.830 1.00 53.25 C ATOM 79 C ARG A 6 10.811 -4.476 -4.806 1.00 42.04 C ATOM 80 O ARG A 6 11.917 -4.061 -5.154 1.00 13.11 O ATOM 81 CB ARG A 6 9.336 -3.369 -6.496 1.00 14.11 C ATOM 82 CG ARG A 6 8.455 -3.526 -7.725 1.00 1.11 C ATOM 83 CD ARG A 6 8.548 -2.311 -8.635 1.00 72.54 C ATOM 84 NE ARG A 6 9.489 -2.521 -9.733 1.00 14.33 N ATOM 85 CZ ARG A 6 9.521 -1.768 -10.827 1.00 0.34 C ATOM 86 NH1 ARG A 6 8.670 -0.761 -10.968 1.00 32.11 N ATOM 87 NH2 ARG A 6 10.407 -2.021 -11.782 1.00 12.34 N ATOM 0 H ARG A 6 7.756 -4.640 -5.052 1.00 54.35 H new ATOM 0 HA ARG A 6 10.065 -5.389 -6.590 1.00 53.25 H new ATOM 0 HB2 ARG A 6 8.823 -2.738 -5.770 1.00 14.11 H new ATOM 0 HB3 ARG A 6 10.252 -2.850 -6.780 1.00 14.11 H new ATOM 0 HG2 ARG A 6 8.752 -4.418 -8.276 1.00 1.11 H new ATOM 0 HG3 ARG A 6 7.420 -3.672 -7.416 1.00 1.11 H new ATOM 0 HD2 ARG A 6 7.562 -2.085 -9.041 1.00 72.54 H new ATOM 0 HD3 ARG A 6 8.859 -1.444 -8.052 1.00 72.54 H new ATOM 0 HE ARG A 6 10.158 -3.287 -9.655 1.00 14.33 H new ATOM 0 HH11 ARG A 6 7.989 -0.563 -10.235 1.00 32.11 H new ATOM 0 HH12 ARG A 6 8.697 -0.185 -11.809 1.00 32.11 H new ATOM 0 HH21 ARG A 6 11.064 -2.794 -11.676 1.00 12.34 H new ATOM 0 HH22 ARG A 6 10.431 -1.442 -12.622 1.00 12.34 H new ATOM 101 N SER A 7 10.508 -4.756 -3.543 1.00 54.10 N ATOM 102 CA SER A 7 11.477 -4.584 -2.468 1.00 4.23 C ATOM 103 C SER A 7 11.645 -5.877 -1.675 1.00 13.40 C ATOM 104 O SER A 7 12.544 -5.995 -0.842 1.00 72.24 O ATOM 105 CB SER A 7 11.041 -3.453 -1.535 1.00 15.05 C ATOM 106 OG SER A 7 11.552 -3.645 -0.227 1.00 11.51 O ATOM 0 H SER A 7 9.598 -5.103 -3.239 1.00 54.10 H new ATOM 0 HA SER A 7 12.437 -4.326 -2.916 1.00 4.23 H new ATOM 0 HB2 SER A 7 11.390 -2.498 -1.928 1.00 15.05 H new ATOM 0 HB3 SER A 7 9.953 -3.405 -1.500 1.00 15.05 H new ATOM 0 HG SER A 7 12.256 -4.326 -0.248 1.00 11.51 H new ATOM 112 N ARG A 8 10.772 -6.843 -1.940 1.00 72.13 N ATOM 113 CA ARG A 8 10.821 -8.127 -1.252 1.00 30.24 C ATOM 114 C ARG A 8 12.178 -8.797 -1.446 1.00 42.22 C ATOM 115 O ARG A 8 12.667 -9.499 -0.561 1.00 62.13 O ATOM 116 CB ARG A 8 9.709 -9.046 -1.761 1.00 62.12 C ATOM 117 CG ARG A 8 10.036 -10.525 -1.635 1.00 71.21 C ATOM 118 CD ARG A 8 10.705 -11.057 -2.893 1.00 32.21 C ATOM 119 NE ARG A 8 9.746 -11.679 -3.802 1.00 34.34 N ATOM 120 CZ ARG A 8 9.215 -12.880 -3.600 1.00 60.43 C ATOM 121 NH1 ARG A 8 9.548 -13.585 -2.528 1.00 3.34 N ATOM 122 NH2 ARG A 8 8.349 -13.379 -4.473 1.00 14.10 N ATOM 0 H ARG A 8 10.022 -6.761 -2.626 1.00 72.13 H new ATOM 0 HA ARG A 8 10.674 -7.945 -0.187 1.00 30.24 H new ATOM 0 HB2 ARG A 8 8.794 -8.836 -1.207 1.00 62.12 H new ATOM 0 HB3 ARG A 8 9.508 -8.815 -2.807 1.00 62.12 H new ATOM 0 HG2 ARG A 8 10.692 -10.682 -0.779 1.00 71.21 H new ATOM 0 HG3 ARG A 8 9.121 -11.086 -1.443 1.00 71.21 H new ATOM 0 HD2 ARG A 8 11.214 -10.241 -3.406 1.00 32.21 H new ATOM 0 HD3 ARG A 8 11.468 -11.785 -2.618 1.00 32.21 H new ATOM 0 HE ARG A 8 9.469 -11.163 -4.637 1.00 34.34 H new ATOM 0 HH11 ARG A 8 10.214 -13.206 -1.855 1.00 3.34 H new ATOM 0 HH12 ARG A 8 9.138 -14.507 -2.376 1.00 3.34 H new ATOM 0 HH21 ARG A 8 8.091 -12.840 -5.300 1.00 14.10 H new ATOM 0 HH22 ARG A 8 7.942 -14.301 -4.317 1.00 14.10 H new ATOM 136 N TRP A 9 12.780 -8.575 -2.609 1.00 1.31 N ATOM 137 CA TRP A 9 14.081 -9.157 -2.920 1.00 33.23 C ATOM 138 C TRP A 9 15.192 -8.450 -2.151 1.00 55.24 C ATOM 139 O TRP A 9 16.352 -8.855 -2.206 1.00 11.30 O ATOM 140 CB TRP A 9 14.352 -9.077 -4.423 1.00 23.12 C ATOM 141 CG TRP A 9 13.116 -9.214 -5.258 1.00 75.51 C ATOM 142 CD1 TRP A 9 12.375 -8.202 -5.798 1.00 74.31 C ATOM 143 CD2 TRP A 9 12.475 -10.435 -5.647 1.00 0.44 C ATOM 144 NE1 TRP A 9 11.312 -8.720 -6.499 1.00 0.30 N ATOM 145 CE2 TRP A 9 11.352 -10.087 -6.422 1.00 53.21 C ATOM 146 CE3 TRP A 9 12.742 -11.787 -5.417 1.00 1.22 C ATOM 147 CZ2 TRP A 9 10.498 -11.043 -6.966 1.00 41.11 C ATOM 148 CZ3 TRP A 9 11.894 -12.735 -5.957 1.00 51.51 C ATOM 149 CH2 TRP A 9 10.783 -12.359 -6.725 1.00 64.30 C ATOM 0 H TRP A 9 12.388 -7.996 -3.352 1.00 1.31 H new ATOM 0 HA TRP A 9 14.065 -10.204 -2.616 1.00 33.23 H new ATOM 0 HB2 TRP A 9 14.830 -8.124 -4.648 1.00 23.12 H new ATOM 0 HB3 TRP A 9 15.057 -9.861 -4.700 1.00 23.12 H new ATOM 0 HD1 TRP A 9 12.592 -7.150 -5.690 1.00 74.31 H new ATOM 0 HE1 TRP A 9 10.608 -8.175 -6.996 1.00 0.30 H new ATOM 0 HE3 TRP A 9 13.596 -12.086 -4.828 1.00 1.22 H new ATOM 0 HZ2 TRP A 9 9.641 -10.756 -7.557 1.00 41.11 H new ATOM 0 HZ3 TRP A 9 12.090 -13.783 -5.785 1.00 51.51 H new ATOM 0 HH2 TRP A 9 10.139 -13.124 -7.134 1.00 64.30 H new ATOM 160 N GLY A 10 14.828 -7.390 -1.435 1.00 21.21 N ATOM 161 CA GLY A 10 15.806 -6.644 -0.666 1.00 4.13 C ATOM 162 C GLY A 10 16.190 -7.346 0.621 1.00 23.55 C ATOM 163 O GLY A 10 17.372 -7.458 0.947 1.00 44.11 O ATOM 0 H GLY A 10 13.874 -7.035 -1.374 1.00 21.21 H new ATOM 0 HA2 GLY A 10 16.699 -6.489 -1.272 1.00 4.13 H new ATOM 0 HA3 GLY A 10 15.404 -5.658 -0.432 1.00 4.13 H new ATOM 167 N ARG A 11 15.190 -7.820 1.356 1.00 35.24 N ATOM 168 CA ARG A 11 15.428 -8.513 2.617 1.00 45.12 C ATOM 169 C ARG A 11 15.449 -10.025 2.411 1.00 52.31 C ATOM 170 O ARG A 11 16.178 -10.745 3.094 1.00 75.04 O ATOM 171 CB ARG A 11 14.353 -8.141 3.639 1.00 22.24 C ATOM 172 CG ARG A 11 14.765 -8.402 5.079 1.00 64.41 C ATOM 173 CD ARG A 11 14.307 -9.774 5.550 1.00 50.25 C ATOM 174 NE ARG A 11 14.517 -9.959 6.983 1.00 54.11 N ATOM 175 CZ ARG A 11 14.016 -10.978 7.673 1.00 3.53 C ATOM 176 NH1 ARG A 11 13.281 -11.898 7.065 1.00 65.04 N ATOM 177 NH2 ARG A 11 14.251 -11.077 8.976 1.00 62.15 N ATOM 0 H ARG A 11 14.206 -7.737 1.100 1.00 35.24 H new ATOM 0 HA ARG A 11 16.402 -8.202 2.995 1.00 45.12 H new ATOM 0 HB2 ARG A 11 14.106 -7.085 3.526 1.00 22.24 H new ATOM 0 HB3 ARG A 11 13.446 -8.705 3.422 1.00 22.24 H new ATOM 0 HG2 ARG A 11 15.849 -8.329 5.167 1.00 64.41 H new ATOM 0 HG3 ARG A 11 14.340 -7.634 5.725 1.00 64.41 H new ATOM 0 HD2 ARG A 11 13.249 -9.902 5.319 1.00 50.25 H new ATOM 0 HD3 ARG A 11 14.849 -10.545 5.002 1.00 50.25 H new ATOM 0 HE ARG A 11 15.079 -9.269 7.481 1.00 54.11 H new ATOM 0 HH11 ARG A 11 13.098 -11.825 6.064 1.00 65.04 H new ATOM 0 HH12 ARG A 11 12.898 -12.679 7.598 1.00 65.04 H new ATOM 0 HH21 ARG A 11 14.816 -10.371 9.447 1.00 62.15 H new ATOM 0 HH22 ARG A 11 13.866 -11.859 9.506 1.00 62.15 H new ATOM 191 N PHE A 12 14.644 -10.499 1.466 1.00 52.11 N ATOM 192 CA PHE A 12 14.568 -11.925 1.171 1.00 50.00 C ATOM 193 C PHE A 12 15.918 -12.455 0.695 1.00 13.54 C ATOM 194 O PHE A 12 16.353 -13.533 1.102 1.00 1.54 O ATOM 195 CB PHE A 12 13.500 -12.192 0.108 1.00 12.44 C ATOM 196 CG PHE A 12 13.208 -13.651 -0.096 1.00 2.24 C ATOM 197 CD1 PHE A 12 12.852 -14.456 0.974 1.00 11.22 C ATOM 198 CD2 PHE A 12 13.291 -14.218 -1.357 1.00 40.53 C ATOM 199 CE1 PHE A 12 12.583 -15.799 0.790 1.00 55.00 C ATOM 200 CE2 PHE A 12 13.022 -15.560 -1.548 1.00 4.23 C ATOM 201 CZ PHE A 12 12.669 -16.352 -0.473 1.00 10.23 C ATOM 0 H PHE A 12 14.035 -9.916 0.891 1.00 52.11 H new ATOM 0 HA PHE A 12 14.296 -12.446 2.089 1.00 50.00 H new ATOM 0 HB2 PHE A 12 12.580 -11.682 0.393 1.00 12.44 H new ATOM 0 HB3 PHE A 12 13.824 -11.759 -0.838 1.00 12.44 H new ATOM 0 HD1 PHE A 12 12.784 -14.029 1.964 1.00 11.22 H new ATOM 0 HD2 PHE A 12 13.569 -13.604 -2.201 1.00 40.53 H new ATOM 0 HE1 PHE A 12 12.306 -16.415 1.632 1.00 55.00 H new ATOM 0 HE2 PHE A 12 13.088 -15.989 -2.537 1.00 4.23 H new ATOM 0 HZ PHE A 12 12.461 -17.402 -0.619 1.00 10.23 H new ATOM 211 N LEU A 13 16.575 -11.689 -0.169 1.00 22.41 N ATOM 212 CA LEU A 13 17.876 -12.080 -0.701 1.00 71.45 C ATOM 213 C LEU A 13 18.865 -12.356 0.426 1.00 25.20 C ATOM 214 O LEU A 13 19.852 -13.070 0.240 1.00 10.00 O ATOM 215 CB LEU A 13 18.423 -10.986 -1.619 1.00 40.14 C ATOM 216 CG LEU A 13 17.961 -11.038 -3.076 1.00 35.11 C ATOM 217 CD1 LEU A 13 18.976 -11.779 -3.932 1.00 73.11 C ATOM 218 CD2 LEU A 13 16.592 -11.696 -3.178 1.00 23.53 C ATOM 0 H LEU A 13 16.229 -10.794 -0.516 1.00 22.41 H new ATOM 0 HA LEU A 13 17.745 -12.997 -1.276 1.00 71.45 H new ATOM 0 HB2 LEU A 13 18.142 -10.018 -1.204 1.00 40.14 H new ATOM 0 HB3 LEU A 13 19.512 -11.036 -1.602 1.00 40.14 H new ATOM 0 HG LEU A 13 17.880 -10.017 -3.448 1.00 35.11 H new ATOM 0 HD11 LEU A 13 18.630 -11.806 -4.965 1.00 73.11 H new ATOM 0 HD12 LEU A 13 19.936 -11.266 -3.884 1.00 73.11 H new ATOM 0 HD13 LEU A 13 19.090 -12.798 -3.561 1.00 73.11 H new ATOM 0 HD21 LEU A 13 16.279 -11.725 -4.222 1.00 23.53 H new ATOM 0 HD22 LEU A 13 16.647 -12.712 -2.788 1.00 23.53 H new ATOM 0 HD23 LEU A 13 15.869 -11.123 -2.598 1.00 23.53 H new ATOM 230 N LEU A 14 18.595 -11.788 1.596 1.00 74.02 N ATOM 231 CA LEU A 14 19.460 -11.974 2.755 1.00 30.34 C ATOM 232 C LEU A 14 19.407 -13.417 3.249 1.00 55.42 C ATOM 233 O LEU A 14 20.331 -13.892 3.907 1.00 5.50 O ATOM 234 CB LEU A 14 19.050 -11.023 3.881 1.00 53.23 C ATOM 235 CG LEU A 14 18.281 -11.651 5.044 1.00 42.10 C ATOM 236 CD1 LEU A 14 19.243 -12.254 6.056 1.00 63.14 C ATOM 237 CD2 LEU A 14 17.383 -10.618 5.709 1.00 21.23 C ATOM 0 H LEU A 14 17.783 -11.194 1.767 1.00 74.02 H new ATOM 0 HA LEU A 14 20.483 -11.750 2.453 1.00 30.34 H new ATOM 0 HB2 LEU A 14 19.950 -10.553 4.278 1.00 53.23 H new ATOM 0 HB3 LEU A 14 18.438 -10.229 3.454 1.00 53.23 H new ATOM 0 HG LEU A 14 17.653 -12.450 4.650 1.00 42.10 H new ATOM 0 HD11 LEU A 14 18.678 -12.696 6.876 1.00 63.14 H new ATOM 0 HD12 LEU A 14 19.844 -13.024 5.573 1.00 63.14 H new ATOM 0 HD13 LEU A 14 19.898 -11.474 6.445 1.00 63.14 H new ATOM 0 HD21 LEU A 14 16.843 -11.082 6.534 1.00 21.23 H new ATOM 0 HD22 LEU A 14 17.992 -9.798 6.089 1.00 21.23 H new ATOM 0 HD23 LEU A 14 16.670 -10.233 4.980 1.00 21.23 H new ATOM 249 N GLN A 15 18.319 -14.108 2.924 1.00 53.21 N ATOM 250 CA GLN A 15 18.146 -15.497 3.333 1.00 1.41 C ATOM 251 C GLN A 15 18.858 -16.440 2.370 1.00 62.42 C ATOM 252 O GLN A 15 18.966 -17.640 2.626 1.00 11.34 O ATOM 253 CB GLN A 15 16.659 -15.848 3.405 1.00 62.33 C ATOM 254 CG GLN A 15 16.061 -16.239 2.063 1.00 42.23 C ATOM 255 CD GLN A 15 16.022 -17.740 1.856 1.00 31.11 C ATOM 256 OE1 GLN A 15 16.542 -18.256 0.866 1.00 2.04 O ATOM 257 NE2 GLN A 15 15.403 -18.451 2.792 1.00 40.24 N ATOM 0 H GLN A 15 17.545 -13.729 2.379 1.00 53.21 H new ATOM 0 HA GLN A 15 18.588 -15.616 4.322 1.00 1.41 H new ATOM 0 HB2 GLN A 15 16.522 -16.670 4.108 1.00 62.33 H new ATOM 0 HB3 GLN A 15 16.111 -14.994 3.802 1.00 62.33 H new ATOM 0 HG2 GLN A 15 15.049 -15.840 1.990 1.00 42.23 H new ATOM 0 HG3 GLN A 15 16.643 -15.781 1.263 1.00 42.23 H new ATOM 0 HE21 GLN A 15 14.986 -17.982 3.596 1.00 40.24 H new ATOM 0 HE22 GLN A 15 15.345 -19.466 2.707 1.00 40.24 H new ATOM 266 N ARG A 16 19.342 -15.891 1.261 1.00 64.34 N ATOM 267 CA ARG A 16 20.043 -16.685 0.258 1.00 11.21 C ATOM 268 C ARG A 16 21.477 -16.195 0.082 1.00 63.00 C ATOM 269 O ARG A 16 22.323 -16.902 -0.464 1.00 71.13 O ATOM 270 CB ARG A 16 19.304 -16.623 -1.080 1.00 13.02 C ATOM 271 CG ARG A 16 19.445 -15.288 -1.793 1.00 10.04 C ATOM 272 CD ARG A 16 18.865 -15.342 -3.197 1.00 63.44 C ATOM 273 NE ARG A 16 19.866 -15.730 -4.188 1.00 2.31 N ATOM 274 CZ ARG A 16 19.582 -15.980 -5.461 1.00 52.32 C ATOM 275 NH1 ARG A 16 18.333 -15.883 -5.896 1.00 41.03 N ATOM 276 NH2 ARG A 16 20.548 -16.327 -6.302 1.00 53.32 N ATOM 0 H ARG A 16 19.262 -14.900 1.034 1.00 64.34 H new ATOM 0 HA ARG A 16 20.070 -17.719 0.603 1.00 11.21 H new ATOM 0 HB2 ARG A 16 19.680 -17.414 -1.730 1.00 13.02 H new ATOM 0 HB3 ARG A 16 18.246 -16.825 -0.911 1.00 13.02 H new ATOM 0 HG2 ARG A 16 18.938 -14.512 -1.219 1.00 10.04 H new ATOM 0 HG3 ARG A 16 20.498 -15.011 -1.844 1.00 10.04 H new ATOM 0 HD2 ARG A 16 18.038 -16.051 -3.220 1.00 63.44 H new ATOM 0 HD3 ARG A 16 18.456 -14.366 -3.458 1.00 63.44 H new ATOM 0 HE ARG A 16 20.837 -15.813 -3.885 1.00 2.31 H new ATOM 0 HH11 ARG A 16 17.588 -15.616 -5.252 1.00 41.03 H new ATOM 0 HH12 ARG A 16 18.117 -16.075 -6.874 1.00 41.03 H new ATOM 0 HH21 ARG A 16 21.510 -16.402 -5.971 1.00 53.32 H new ATOM 0 HH22 ARG A 16 20.329 -16.519 -7.279 1.00 53.32 H new ATOM 290 N GLY A 17 21.744 -14.979 0.549 1.00 55.34 N ATOM 291 CA GLY A 17 23.076 -14.415 0.433 1.00 53.24 C ATOM 292 C GLY A 17 23.672 -14.054 1.779 1.00 53.43 C ATOM 293 O GLY A 17 24.883 -13.872 1.900 1.00 21.12 O ATOM 0 H GLY A 17 21.061 -14.374 1.006 1.00 55.34 H new ATOM 0 HA2 GLY A 17 23.727 -15.130 -0.069 1.00 53.24 H new ATOM 0 HA3 GLY A 17 23.037 -13.524 -0.194 1.00 53.24 H new ATOM 297 N SER A 18 22.819 -13.947 2.792 1.00 34.45 N ATOM 298 CA SER A 18 23.267 -13.600 4.136 1.00 43.23 C ATOM 299 C SER A 18 22.989 -14.738 5.113 1.00 63.11 C ATOM 300 O SER A 18 23.514 -14.757 6.226 1.00 3.21 O ATOM 301 CB SER A 18 22.574 -12.322 4.613 1.00 23.11 C ATOM 302 OG SER A 18 23.479 -11.232 4.644 1.00 64.10 O ATOM 0 H SER A 18 21.813 -14.096 2.708 1.00 34.45 H new ATOM 0 HA SER A 18 24.343 -13.430 4.101 1.00 43.23 H new ATOM 0 HB2 SER A 18 21.740 -12.088 3.951 1.00 23.11 H new ATOM 0 HB3 SER A 18 22.156 -12.480 5.607 1.00 23.11 H new ATOM 0 HG SER A 18 23.011 -10.427 4.950 1.00 64.10 H new ATOM 308 N TRP A 19 22.161 -15.685 4.688 1.00 54.33 N ATOM 309 CA TRP A 19 21.812 -16.827 5.525 1.00 70.24 C ATOM 310 C TRP A 19 22.243 -18.134 4.869 1.00 65.23 C ATOM 311 O TRP A 19 21.473 -18.759 4.139 1.00 32.10 O ATOM 312 CB TRP A 19 20.306 -16.849 5.792 1.00 61.21 C ATOM 313 CG TRP A 19 19.893 -17.900 6.778 1.00 40.14 C ATOM 314 CD1 TRP A 19 19.655 -19.219 6.518 1.00 63.43 C ATOM 315 CD2 TRP A 19 19.667 -17.718 8.180 1.00 64.13 C ATOM 316 NE1 TRP A 19 19.295 -19.869 7.674 1.00 43.21 N ATOM 317 CE2 TRP A 19 19.296 -18.970 8.708 1.00 62.23 C ATOM 318 CE3 TRP A 19 19.745 -16.620 9.041 1.00 72.41 C ATOM 319 CZ2 TRP A 19 19.003 -19.152 10.057 1.00 54.54 C ATOM 320 CZ3 TRP A 19 19.453 -16.802 10.379 1.00 12.13 C ATOM 321 CH2 TRP A 19 19.086 -18.059 10.877 1.00 63.51 C ATOM 0 H TRP A 19 21.719 -15.685 3.769 1.00 54.33 H new ATOM 0 HA TRP A 19 22.340 -16.726 6.473 1.00 70.24 H new ATOM 0 HB2 TRP A 19 19.995 -15.872 6.162 1.00 61.21 H new ATOM 0 HB3 TRP A 19 19.780 -17.016 4.852 1.00 61.21 H new ATOM 0 HD1 TRP A 19 19.738 -19.683 5.546 1.00 63.43 H new ATOM 0 HE1 TRP A 19 19.065 -20.860 7.750 1.00 43.21 H new ATOM 0 HE3 TRP A 19 20.028 -15.647 8.667 1.00 72.41 H new ATOM 0 HZ2 TRP A 19 18.720 -20.120 10.442 1.00 54.54 H new ATOM 0 HZ3 TRP A 19 19.509 -15.960 11.053 1.00 12.13 H new ATOM 0 HH2 TRP A 19 18.864 -18.168 11.928 1.00 63.51 H new ATOM 332 N THR A 20 23.480 -18.544 5.133 1.00 44.14 N ATOM 333 CA THR A 20 24.014 -19.776 4.567 1.00 24.40 C ATOM 334 C THR A 20 24.004 -20.903 5.594 1.00 14.43 C ATOM 335 O THR A 20 24.540 -21.983 5.351 1.00 1.34 O ATOM 336 CB THR A 20 25.453 -19.581 4.051 1.00 14.04 C ATOM 337 OG1 THR A 20 25.945 -20.806 3.496 1.00 13.23 O ATOM 338 CG2 THR A 20 26.372 -19.121 5.173 1.00 72.21 C ATOM 0 H THR A 20 24.131 -18.040 5.736 1.00 44.14 H new ATOM 0 HA THR A 20 23.369 -20.044 3.730 1.00 24.40 H new ATOM 0 HB THR A 20 25.437 -18.813 3.277 1.00 14.04 H new ATOM 0 HG1 THR A 20 25.498 -21.564 3.928 1.00 13.23 H new ATOM 0 HG21 THR A 20 27.382 -18.990 4.785 1.00 72.21 H new ATOM 0 HG22 THR A 20 26.011 -18.174 5.573 1.00 72.21 H new ATOM 0 HG23 THR A 20 26.382 -19.869 5.965 1.00 72.21 H new ATOM 346 N GLY A 21 23.388 -20.643 6.744 1.00 20.10 N ATOM 347 CA GLY A 21 23.319 -21.646 7.791 1.00 14.41 C ATOM 348 C GLY A 21 24.685 -22.177 8.176 1.00 31.22 C ATOM 349 O GLY A 21 25.713 -21.746 7.653 1.00 75.55 O ATOM 0 H GLY A 21 22.936 -19.757 6.969 1.00 20.10 H new ATOM 0 HA2 GLY A 21 22.839 -21.217 8.670 1.00 14.41 H new ATOM 0 HA3 GLY A 21 22.692 -22.473 7.457 1.00 14.41 H new ATOM 353 N PRO A 22 24.708 -23.135 9.115 1.00 64.45 N ATOM 354 CA PRO A 22 25.953 -23.746 9.591 1.00 32.23 C ATOM 355 C PRO A 22 26.607 -24.629 8.534 1.00 4.21 C ATOM 356 O PRO A 22 26.412 -25.844 8.519 1.00 24.33 O ATOM 357 CB PRO A 22 25.499 -24.589 10.786 1.00 62.34 C ATOM 358 CG PRO A 22 24.066 -24.893 10.513 1.00 44.41 C ATOM 359 CD PRO A 22 23.522 -23.697 9.782 1.00 52.30 C ATOM 0 HA PRO A 22 26.705 -22.998 9.840 1.00 32.23 H new ATOM 0 HB2 PRO A 22 26.088 -25.502 10.873 1.00 62.34 H new ATOM 0 HB3 PRO A 22 25.617 -24.044 11.723 1.00 62.34 H new ATOM 0 HG2 PRO A 22 23.966 -25.797 9.912 1.00 44.41 H new ATOM 0 HG3 PRO A 22 23.520 -25.065 11.440 1.00 44.41 H new ATOM 0 HD2 PRO A 22 22.754 -23.981 9.063 1.00 52.30 H new ATOM 0 HD3 PRO A 22 23.069 -22.980 10.466 1.00 52.30 H new ATOM 367 N ARG A 23 27.385 -24.010 7.652 1.00 53.34 N ATOM 368 CA ARG A 23 28.068 -24.740 6.590 1.00 15.33 C ATOM 369 C ARG A 23 29.574 -24.505 6.651 1.00 10.40 C ATOM 370 O ARG A 23 30.028 -23.383 6.878 1.00 5.41 O ATOM 371 CB ARG A 23 27.529 -24.316 5.223 1.00 41.34 C ATOM 372 CG ARG A 23 28.187 -25.038 4.058 1.00 31.54 C ATOM 373 CD ARG A 23 27.631 -24.566 2.724 1.00 64.10 C ATOM 374 NE ARG A 23 28.363 -23.414 2.204 1.00 74.04 N ATOM 375 CZ ARG A 23 27.892 -22.613 1.254 1.00 5.11 C ATOM 376 NH1 ARG A 23 26.698 -22.837 0.724 1.00 30.23 N ATOM 377 NH2 ARG A 23 28.617 -21.584 0.833 1.00 25.41 N ATOM 0 H ARG A 23 27.558 -23.005 7.652 1.00 53.34 H new ATOM 0 HA ARG A 23 27.878 -25.804 6.733 1.00 15.33 H new ATOM 0 HB2 ARG A 23 26.455 -24.499 5.193 1.00 41.34 H new ATOM 0 HB3 ARG A 23 27.673 -23.242 5.102 1.00 41.34 H new ATOM 0 HG2 ARG A 23 29.263 -24.869 4.085 1.00 31.54 H new ATOM 0 HG3 ARG A 23 28.031 -26.112 4.159 1.00 31.54 H new ATOM 0 HD2 ARG A 23 27.678 -25.382 2.002 1.00 64.10 H new ATOM 0 HD3 ARG A 23 26.579 -24.305 2.841 1.00 64.10 H new ATOM 0 HE ARG A 23 29.285 -23.214 2.591 1.00 74.04 H new ATOM 0 HH11 ARG A 23 26.137 -23.626 1.045 1.00 30.23 H new ATOM 0 HH12 ARG A 23 26.340 -22.220 -0.005 1.00 30.23 H new ATOM 0 HH21 ARG A 23 29.536 -21.408 1.239 1.00 25.41 H new ATOM 0 HH22 ARG A 23 28.255 -20.969 0.104 1.00 25.41 H new ATOM 391 N CYS A 24 30.342 -25.569 6.447 1.00 1.04 N ATOM 392 CA CYS A 24 31.798 -25.479 6.480 1.00 34.13 C ATOM 393 C CYS A 24 32.360 -25.254 5.081 1.00 42.33 C ATOM 394 O CYS A 24 31.634 -25.326 4.090 1.00 13.11 O ATOM 395 CB CYS A 24 32.394 -26.751 7.084 1.00 23.12 C ATOM 396 SG CYS A 24 34.053 -26.535 7.771 1.00 40.44 S ATOM 0 H CYS A 24 29.981 -26.504 6.257 1.00 1.04 H new ATOM 0 HA CYS A 24 32.071 -24.627 7.103 1.00 34.13 H new ATOM 0 HB2 CYS A 24 31.731 -27.112 7.870 1.00 23.12 H new ATOM 0 HB3 CYS A 24 32.428 -27.524 6.316 1.00 23.12 H new ATOM 0 HG CYS A 24 34.471 -27.665 8.260 1.00 40.44 H new TER 402 CYS A 24