USER MOD reduce.3.24.130724 H: found=0, std=0, add=240, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 242 hydrogens (2 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 1 ALA N :NH3+ -117:sc= -0.667 (180deg=-2.54!) USER MOD Set 1.2: A 8 TYR OH : rot 146:sc= -0.351 USER MOD Single : A 7 THR OG1 : rot -36:sc= -0.168! USER MOD Single : A 13 CYS SG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -1.41! K(o=-1.4!,f=0) USER MOD Single : A 30 ASN : amide:sc= -5.02! K(o=-5!,f=-2.8) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 12.777 6.628 5.544 1.00 0.00 N ATOM 2 CA ALA A 1 14.219 6.963 5.716 1.00 0.00 C ATOM 3 C ALA A 1 15.019 6.436 4.509 1.00 0.00 C ATOM 4 O ALA A 1 15.766 5.488 4.650 1.00 0.00 O ATOM 5 CB ALA A 1 14.740 6.303 6.996 1.00 0.00 C ATOM 0 H1 ALA A 1 12.222 7.505 5.477 1.00 0.00 H new ATOM 0 H2 ALA A 1 12.651 6.072 4.674 1.00 0.00 H new ATOM 0 H3 ALA A 1 12.450 6.073 6.360 1.00 0.00 H new ATOM 0 HA ALA A 1 14.336 8.045 5.784 1.00 0.00 H new ATOM 0 HB1 ALA A 1 15.795 6.545 7.127 1.00 0.00 H new ATOM 0 HB2 ALA A 1 14.174 6.672 7.852 1.00 0.00 H new ATOM 0 HB3 ALA A 1 14.622 5.222 6.922 1.00 0.00 H new ATOM 13 N PRO A 2 14.849 7.053 3.352 1.00 0.00 N ATOM 14 CA PRO A 2 15.571 6.612 2.142 1.00 0.00 C ATOM 15 C PRO A 2 17.085 6.794 2.354 1.00 0.00 C ATOM 16 O PRO A 2 17.562 6.859 3.471 1.00 0.00 O ATOM 17 CB PRO A 2 15.027 7.515 0.995 1.00 0.00 C ATOM 18 CG PRO A 2 13.952 8.464 1.619 1.00 0.00 C ATOM 19 CD PRO A 2 13.944 8.210 3.150 1.00 0.00 C ATOM 0 HA PRO A 2 15.418 5.558 1.908 1.00 0.00 H new ATOM 0 HB2 PRO A 2 15.834 8.093 0.545 1.00 0.00 H new ATOM 0 HB3 PRO A 2 14.590 6.908 0.203 1.00 0.00 H new ATOM 0 HG2 PRO A 2 14.188 9.506 1.404 1.00 0.00 H new ATOM 0 HG3 PRO A 2 12.969 8.265 1.191 1.00 0.00 H new ATOM 0 HD2 PRO A 2 14.294 9.085 3.697 1.00 0.00 H new ATOM 0 HD3 PRO A 2 12.938 7.992 3.509 1.00 0.00 H new ATOM 27 N GLY A 3 17.836 6.876 1.291 1.00 0.00 N ATOM 28 CA GLY A 3 19.312 7.054 1.426 1.00 0.00 C ATOM 29 C GLY A 3 19.980 6.826 0.070 1.00 0.00 C ATOM 30 O GLY A 3 20.530 7.733 -0.523 1.00 0.00 O ATOM 0 H GLY A 3 17.492 6.827 0.332 1.00 0.00 H new ATOM 0 HA2 GLY A 3 19.536 8.057 1.790 1.00 0.00 H new ATOM 0 HA3 GLY A 3 19.708 6.353 2.161 1.00 0.00 H new ATOM 34 N ALA A 4 19.935 5.620 -0.428 1.00 0.00 N ATOM 35 CA ALA A 4 20.566 5.329 -1.747 1.00 0.00 C ATOM 36 C ALA A 4 20.167 3.925 -2.201 1.00 0.00 C ATOM 37 O ALA A 4 19.832 3.707 -3.348 1.00 0.00 O ATOM 38 CB ALA A 4 22.089 5.410 -1.613 1.00 0.00 C ATOM 0 H ALA A 4 19.487 4.822 0.023 1.00 0.00 H new ATOM 0 HA ALA A 4 20.228 6.059 -2.482 1.00 0.00 H new ATOM 0 HB1 ALA A 4 22.551 5.197 -2.577 1.00 0.00 H new ATOM 0 HB2 ALA A 4 22.373 6.411 -1.288 1.00 0.00 H new ATOM 0 HB3 ALA A 4 22.429 4.680 -0.879 1.00 0.00 H new ATOM 44 N LEU A 5 20.199 2.967 -1.299 1.00 0.00 N ATOM 45 CA LEU A 5 19.821 1.551 -1.642 1.00 0.00 C ATOM 46 C LEU A 5 18.925 0.982 -0.522 1.00 0.00 C ATOM 47 O LEU A 5 19.360 0.123 0.221 1.00 0.00 O ATOM 48 CB LEU A 5 21.092 0.686 -1.734 1.00 0.00 C ATOM 49 CG LEU A 5 22.089 1.261 -2.764 1.00 0.00 C ATOM 50 CD1 LEU A 5 23.438 0.539 -2.618 1.00 0.00 C ATOM 51 CD2 LEU A 5 21.563 1.061 -4.202 1.00 0.00 C ATOM 0 H LEU A 5 20.474 3.107 -0.327 1.00 0.00 H new ATOM 0 HA LEU A 5 19.292 1.540 -2.595 1.00 0.00 H new ATOM 0 HB2 LEU A 5 21.568 0.631 -0.755 1.00 0.00 H new ATOM 0 HB3 LEU A 5 20.822 -0.332 -2.015 1.00 0.00 H new ATOM 0 HG LEU A 5 22.208 2.328 -2.578 1.00 0.00 H new ATOM 0 HD11 LEU A 5 24.146 0.941 -3.343 1.00 0.00 H new ATOM 0 HD12 LEU A 5 23.825 0.691 -1.610 1.00 0.00 H new ATOM 0 HD13 LEU A 5 23.301 -0.527 -2.797 1.00 0.00 H new ATOM 0 HD21 LEU A 5 22.280 1.473 -4.912 1.00 0.00 H new ATOM 0 HD22 LEU A 5 21.430 -0.003 -4.396 1.00 0.00 H new ATOM 0 HD23 LEU A 5 20.607 1.572 -4.314 1.00 0.00 H new ATOM 63 N PRO A 6 17.696 1.463 -0.413 1.00 0.00 N ATOM 64 CA PRO A 6 16.780 0.971 0.636 1.00 0.00 C ATOM 65 C PRO A 6 16.507 -0.529 0.422 1.00 0.00 C ATOM 66 O PRO A 6 17.076 -1.156 -0.450 1.00 0.00 O ATOM 67 CB PRO A 6 15.489 1.827 0.482 1.00 0.00 C ATOM 68 CG PRO A 6 15.723 2.813 -0.710 1.00 0.00 C ATOM 69 CD PRO A 6 17.131 2.512 -1.294 1.00 0.00 C ATOM 0 HA PRO A 6 17.190 1.068 1.641 1.00 0.00 H new ATOM 0 HB2 PRO A 6 14.626 1.189 0.289 1.00 0.00 H new ATOM 0 HB3 PRO A 6 15.281 2.377 1.400 1.00 0.00 H new ATOM 0 HG2 PRO A 6 14.955 2.682 -1.473 1.00 0.00 H new ATOM 0 HG3 PRO A 6 15.662 3.847 -0.370 1.00 0.00 H new ATOM 0 HD2 PRO A 6 17.065 2.167 -2.326 1.00 0.00 H new ATOM 0 HD3 PRO A 6 17.756 3.405 -1.296 1.00 0.00 H new ATOM 77 N THR A 7 15.639 -1.103 1.215 1.00 0.00 N ATOM 78 CA THR A 7 15.321 -2.557 1.068 1.00 0.00 C ATOM 79 C THR A 7 13.968 -2.841 1.737 1.00 0.00 C ATOM 80 O THR A 7 13.725 -3.914 2.249 1.00 0.00 O ATOM 81 CB THR A 7 16.442 -3.386 1.734 1.00 0.00 C ATOM 82 OG1 THR A 7 17.696 -2.793 1.433 1.00 0.00 O ATOM 83 CG2 THR A 7 16.431 -4.831 1.213 1.00 0.00 C ATOM 0 H THR A 7 15.134 -0.626 1.962 1.00 0.00 H new ATOM 0 HA THR A 7 15.259 -2.831 0.015 1.00 0.00 H new ATOM 0 HB THR A 7 16.277 -3.401 2.811 1.00 0.00 H new ATOM 0 HG1 THR A 7 17.679 -2.437 0.520 1.00 0.00 H new ATOM 0 HG21 THR A 7 17.228 -5.397 1.695 1.00 0.00 H new ATOM 0 HG22 THR A 7 15.470 -5.292 1.440 1.00 0.00 H new ATOM 0 HG23 THR A 7 16.587 -4.830 0.134 1.00 0.00 H new ATOM 91 N TYR A 8 13.087 -1.872 1.741 1.00 0.00 N ATOM 92 CA TYR A 8 11.744 -2.057 2.379 1.00 0.00 C ATOM 93 C TYR A 8 10.714 -1.181 1.656 1.00 0.00 C ATOM 94 O TYR A 8 9.662 -0.877 2.177 1.00 0.00 O ATOM 95 CB TYR A 8 11.839 -1.626 3.840 1.00 0.00 C ATOM 96 CG TYR A 8 12.500 -0.265 3.901 1.00 0.00 C ATOM 97 CD1 TYR A 8 11.731 0.892 3.726 1.00 0.00 C ATOM 98 CD2 TYR A 8 13.880 -0.159 4.125 1.00 0.00 C ATOM 99 CE1 TYR A 8 12.339 2.152 3.777 1.00 0.00 C ATOM 100 CE2 TYR A 8 14.487 1.100 4.176 1.00 0.00 C ATOM 101 CZ TYR A 8 13.717 2.256 4.003 1.00 0.00 C ATOM 102 OH TYR A 8 14.315 3.498 4.053 1.00 0.00 O ATOM 0 H TYR A 8 13.241 -0.953 1.327 1.00 0.00 H new ATOM 0 HA TYR A 8 11.438 -3.101 2.315 1.00 0.00 H new ATOM 0 HB2 TYR A 8 10.846 -1.584 4.287 1.00 0.00 H new ATOM 0 HB3 TYR A 8 12.416 -2.353 4.412 1.00 0.00 H new ATOM 0 HD1 TYR A 8 10.668 0.812 3.552 1.00 0.00 H new ATOM 0 HD2 TYR A 8 14.475 -1.050 4.258 1.00 0.00 H new ATOM 0 HE1 TYR A 8 11.745 3.044 3.642 1.00 0.00 H new ATOM 0 HE2 TYR A 8 15.550 1.180 4.349 1.00 0.00 H new ATOM 0 HH TYR A 8 15.051 3.481 4.700 1.00 0.00 H new ATOM 112 N TRP A 9 11.014 -0.773 0.457 1.00 0.00 N ATOM 113 CA TRP A 9 10.070 0.084 -0.319 1.00 0.00 C ATOM 114 C TRP A 9 8.881 -0.748 -0.873 1.00 0.00 C ATOM 115 O TRP A 9 7.767 -0.275 -0.839 1.00 0.00 O ATOM 116 CB TRP A 9 10.858 0.763 -1.484 1.00 0.00 C ATOM 117 CG TRP A 9 10.799 2.257 -1.367 1.00 0.00 C ATOM 118 CD1 TRP A 9 11.567 2.999 -0.542 1.00 0.00 C ATOM 119 CD2 TRP A 9 9.934 3.189 -2.070 1.00 0.00 C ATOM 120 NE1 TRP A 9 11.235 4.333 -0.706 1.00 0.00 N ATOM 121 CE2 TRP A 9 10.235 4.498 -1.635 1.00 0.00 C ATOM 122 CE3 TRP A 9 8.931 3.026 -3.037 1.00 0.00 C ATOM 123 CZ2 TRP A 9 9.569 5.608 -2.138 1.00 0.00 C ATOM 124 CZ3 TRP A 9 8.253 4.145 -3.548 1.00 0.00 C ATOM 125 CH2 TRP A 9 8.575 5.433 -3.097 1.00 0.00 C ATOM 0 H TRP A 9 11.883 -0.998 -0.027 1.00 0.00 H new ATOM 0 HA TRP A 9 9.651 0.846 0.338 1.00 0.00 H new ATOM 0 HB2 TRP A 9 11.897 0.433 -1.467 1.00 0.00 H new ATOM 0 HB3 TRP A 9 10.440 0.452 -2.441 1.00 0.00 H new ATOM 0 HD1 TRP A 9 12.317 2.616 0.134 1.00 0.00 H new ATOM 0 HE1 TRP A 9 11.678 5.100 -0.200 1.00 0.00 H new ATOM 0 HE3 TRP A 9 8.679 2.037 -3.390 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 9.820 6.598 -1.788 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 7.481 4.013 -4.291 1.00 0.00 H new ATOM 0 HH2 TRP A 9 8.051 6.290 -3.494 1.00 0.00 H new ATOM 136 N PRO A 10 9.131 -1.934 -1.401 1.00 0.00 N ATOM 137 CA PRO A 10 8.043 -2.750 -1.987 1.00 0.00 C ATOM 138 C PRO A 10 6.874 -2.929 -1.003 1.00 0.00 C ATOM 139 O PRO A 10 5.728 -2.794 -1.384 1.00 0.00 O ATOM 140 CB PRO A 10 8.725 -4.095 -2.363 1.00 0.00 C ATOM 141 CG PRO A 10 10.259 -3.827 -2.343 1.00 0.00 C ATOM 142 CD PRO A 10 10.471 -2.567 -1.469 1.00 0.00 C ATOM 0 HA PRO A 10 7.589 -2.277 -2.858 1.00 0.00 H new ATOM 0 HB2 PRO A 10 8.458 -4.878 -1.654 1.00 0.00 H new ATOM 0 HB3 PRO A 10 8.402 -4.433 -3.348 1.00 0.00 H new ATOM 0 HG2 PRO A 10 10.797 -4.681 -1.931 1.00 0.00 H new ATOM 0 HG3 PRO A 10 10.639 -3.668 -3.352 1.00 0.00 H new ATOM 0 HD2 PRO A 10 10.837 -2.829 -0.476 1.00 0.00 H new ATOM 0 HD3 PRO A 10 11.206 -1.895 -1.913 1.00 0.00 H new ATOM 150 N TRP A 11 7.129 -3.220 0.252 1.00 0.00 N ATOM 151 CA TRP A 11 5.990 -3.386 1.204 1.00 0.00 C ATOM 152 C TRP A 11 5.363 -2.002 1.454 1.00 0.00 C ATOM 153 O TRP A 11 4.178 -1.876 1.678 1.00 0.00 O ATOM 154 CB TRP A 11 6.494 -4.023 2.527 1.00 0.00 C ATOM 155 CG TRP A 11 7.003 -2.966 3.448 1.00 0.00 C ATOM 156 CD1 TRP A 11 8.295 -2.632 3.628 1.00 0.00 C ATOM 157 CD2 TRP A 11 6.224 -2.086 4.294 1.00 0.00 C ATOM 158 NE1 TRP A 11 8.357 -1.585 4.529 1.00 0.00 N ATOM 159 CE2 TRP A 11 7.100 -1.218 4.973 1.00 0.00 C ATOM 160 CE3 TRP A 11 4.848 -1.962 4.532 1.00 0.00 C ATOM 161 CZ2 TRP A 11 6.622 -0.254 5.861 1.00 0.00 C ATOM 162 CZ3 TRP A 11 4.369 -0.997 5.424 1.00 0.00 C ATOM 163 CH2 TRP A 11 5.254 -0.144 6.086 1.00 0.00 C ATOM 0 H TRP A 11 8.059 -3.347 0.650 1.00 0.00 H new ATOM 0 HA TRP A 11 5.235 -4.052 0.785 1.00 0.00 H new ATOM 0 HB2 TRP A 11 5.684 -4.573 3.006 1.00 0.00 H new ATOM 0 HB3 TRP A 11 7.285 -4.742 2.314 1.00 0.00 H new ATOM 0 HD1 TRP A 11 9.141 -3.103 3.149 1.00 0.00 H new ATOM 0 HE1 TRP A 11 9.223 -1.138 4.829 1.00 0.00 H new ATOM 0 HE3 TRP A 11 4.154 -2.615 4.024 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 7.311 0.403 6.371 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 3.307 -0.911 5.602 1.00 0.00 H new ATOM 0 HH2 TRP A 11 4.877 0.600 6.772 1.00 0.00 H new ATOM 174 N LEU A 12 6.171 -0.970 1.430 1.00 0.00 N ATOM 175 CA LEU A 12 5.652 0.411 1.676 1.00 0.00 C ATOM 176 C LEU A 12 4.821 0.858 0.472 1.00 0.00 C ATOM 177 O LEU A 12 3.698 1.300 0.617 1.00 0.00 O ATOM 178 CB LEU A 12 6.837 1.367 1.887 1.00 0.00 C ATOM 179 CG LEU A 12 6.351 2.794 2.241 1.00 0.00 C ATOM 180 CD1 LEU A 12 5.671 2.824 3.631 1.00 0.00 C ATOM 181 CD2 LEU A 12 7.561 3.743 2.237 1.00 0.00 C ATOM 0 H LEU A 12 7.173 -1.026 1.249 1.00 0.00 H new ATOM 0 HA LEU A 12 5.024 0.421 2.567 1.00 0.00 H new ATOM 0 HB2 LEU A 12 7.475 0.989 2.686 1.00 0.00 H new ATOM 0 HB3 LEU A 12 7.445 1.401 0.983 1.00 0.00 H new ATOM 0 HG LEU A 12 5.617 3.111 1.500 1.00 0.00 H new ATOM 0 HD11 LEU A 12 5.340 3.839 3.852 1.00 0.00 H new ATOM 0 HD12 LEU A 12 4.811 2.154 3.630 1.00 0.00 H new ATOM 0 HD13 LEU A 12 6.382 2.500 4.391 1.00 0.00 H new ATOM 0 HD21 LEU A 12 7.233 4.752 2.485 1.00 0.00 H new ATOM 0 HD22 LEU A 12 8.289 3.407 2.975 1.00 0.00 H new ATOM 0 HD23 LEU A 12 8.020 3.743 1.248 1.00 0.00 H new ATOM 193 N CYS A 13 5.351 0.738 -0.720 1.00 0.00 N ATOM 194 CA CYS A 13 4.570 1.148 -1.925 1.00 0.00 C ATOM 195 C CYS A 13 3.232 0.413 -1.899 1.00 0.00 C ATOM 196 O CYS A 13 2.191 0.974 -2.176 1.00 0.00 O ATOM 197 CB CYS A 13 5.342 0.776 -3.196 1.00 0.00 C ATOM 198 SG CYS A 13 4.540 1.538 -4.629 1.00 0.00 S ATOM 0 H CYS A 13 6.286 0.376 -0.909 1.00 0.00 H new ATOM 0 HA CYS A 13 4.408 2.226 -1.919 1.00 0.00 H new ATOM 0 HB2 CYS A 13 6.375 1.115 -3.120 1.00 0.00 H new ATOM 0 HB3 CYS A 13 5.370 -0.307 -3.314 1.00 0.00 H new ATOM 0 HG CYS A 13 5.193 1.226 -5.709 1.00 0.00 H new ATOM 204 N ALA A 14 3.261 -0.838 -1.534 1.00 0.00 N ATOM 205 CA ALA A 14 1.999 -1.615 -1.450 1.00 0.00 C ATOM 206 C ALA A 14 1.179 -1.078 -0.281 1.00 0.00 C ATOM 207 O ALA A 14 -0.013 -0.940 -0.369 1.00 0.00 O ATOM 208 CB ALA A 14 2.317 -3.092 -1.205 1.00 0.00 C ATOM 0 H ALA A 14 4.106 -1.354 -1.290 1.00 0.00 H new ATOM 0 HA ALA A 14 1.441 -1.519 -2.382 1.00 0.00 H new ATOM 0 HB1 ALA A 14 1.388 -3.659 -1.144 1.00 0.00 H new ATOM 0 HB2 ALA A 14 2.922 -3.475 -2.026 1.00 0.00 H new ATOM 0 HB3 ALA A 14 2.867 -3.195 -0.270 1.00 0.00 H new ATOM 214 N ALA A 15 1.814 -0.778 0.815 1.00 0.00 N ATOM 215 CA ALA A 15 1.069 -0.256 1.994 1.00 0.00 C ATOM 216 C ALA A 15 0.340 1.037 1.615 1.00 0.00 C ATOM 217 O ALA A 15 -0.761 1.296 2.059 1.00 0.00 O ATOM 218 CB ALA A 15 2.059 0.021 3.132 1.00 0.00 C ATOM 0 H ALA A 15 2.821 -0.872 0.947 1.00 0.00 H new ATOM 0 HA ALA A 15 0.336 -0.994 2.319 1.00 0.00 H new ATOM 0 HB1 ALA A 15 1.520 0.404 3.998 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.571 -0.903 3.402 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.791 0.759 2.806 1.00 0.00 H new ATOM 224 N ALA A 16 0.951 1.850 0.797 1.00 0.00 N ATOM 225 CA ALA A 16 0.304 3.131 0.382 1.00 0.00 C ATOM 226 C ALA A 16 -0.833 2.845 -0.603 1.00 0.00 C ATOM 227 O ALA A 16 -1.958 3.255 -0.405 1.00 0.00 O ATOM 228 CB ALA A 16 1.345 4.028 -0.292 1.00 0.00 C ATOM 0 H ALA A 16 1.874 1.683 0.396 1.00 0.00 H new ATOM 0 HA ALA A 16 -0.101 3.631 1.262 1.00 0.00 H new ATOM 0 HB1 ALA A 16 0.876 4.964 -0.596 1.00 0.00 H new ATOM 0 HB2 ALA A 16 2.153 4.238 0.409 1.00 0.00 H new ATOM 0 HB3 ALA A 16 1.748 3.522 -1.169 1.00 0.00 H new ATOM 234 N GLN A 17 -0.542 2.149 -1.666 1.00 0.00 N ATOM 235 CA GLN A 17 -1.597 1.838 -2.670 1.00 0.00 C ATOM 236 C GLN A 17 -2.717 1.041 -2.002 1.00 0.00 C ATOM 237 O GLN A 17 -3.877 1.189 -2.326 1.00 0.00 O ATOM 238 CB GLN A 17 -0.973 1.016 -3.804 1.00 0.00 C ATOM 239 CG GLN A 17 -1.975 0.862 -4.950 1.00 0.00 C ATOM 240 CD GLN A 17 -1.310 0.134 -6.123 1.00 0.00 C ATOM 241 OE1 GLN A 17 -1.969 -0.233 -7.075 1.00 0.00 O ATOM 242 NE2 GLN A 17 -0.021 -0.093 -6.097 1.00 0.00 N ATOM 0 H GLN A 17 0.384 1.781 -1.883 1.00 0.00 H new ATOM 0 HA GLN A 17 -2.013 2.761 -3.074 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -0.068 1.506 -4.164 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -0.678 0.034 -3.433 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -2.847 0.304 -4.611 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -2.329 1.842 -5.271 1.00 0.00 H new ATOM 0 HE21 GLN A 17 0.535 0.214 -5.299 1.00 0.00 H new ATOM 0 HE22 GLN A 17 0.427 -0.577 -6.875 1.00 0.00 H new ATOM 251 N VAL A 18 -2.378 0.211 -1.059 1.00 0.00 N ATOM 252 CA VAL A 18 -3.417 -0.582 -0.351 1.00 0.00 C ATOM 253 C VAL A 18 -4.279 0.396 0.455 1.00 0.00 C ATOM 254 O VAL A 18 -5.460 0.186 0.648 1.00 0.00 O ATOM 255 CB VAL A 18 -2.721 -1.623 0.567 1.00 0.00 C ATOM 256 CG1 VAL A 18 -3.701 -2.157 1.632 1.00 0.00 C ATOM 257 CG2 VAL A 18 -2.205 -2.801 -0.289 1.00 0.00 C ATOM 0 H VAL A 18 -1.421 0.047 -0.747 1.00 0.00 H new ATOM 0 HA VAL A 18 -4.053 -1.127 -1.048 1.00 0.00 H new ATOM 0 HB VAL A 18 -1.888 -1.136 1.073 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -3.191 -2.885 2.263 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -4.057 -1.330 2.246 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -4.548 -2.634 1.140 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -1.716 -3.532 0.355 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -3.043 -3.272 -0.802 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -1.491 -2.431 -1.025 1.00 0.00 H new ATOM 267 N ALA A 19 -3.697 1.474 0.911 1.00 0.00 N ATOM 268 CA ALA A 19 -4.479 2.479 1.686 1.00 0.00 C ATOM 269 C ALA A 19 -5.405 3.237 0.732 1.00 0.00 C ATOM 270 O ALA A 19 -6.517 3.585 1.079 1.00 0.00 O ATOM 271 CB ALA A 19 -3.519 3.463 2.362 1.00 0.00 C ATOM 0 H ALA A 19 -2.711 1.701 0.779 1.00 0.00 H new ATOM 0 HA ALA A 19 -5.073 1.975 2.449 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -4.091 4.198 2.929 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.857 2.920 3.036 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.926 3.972 1.603 1.00 0.00 H new ATOM 277 N ALA A 20 -4.955 3.500 -0.470 1.00 0.00 N ATOM 278 CA ALA A 20 -5.811 4.239 -1.446 1.00 0.00 C ATOM 279 C ALA A 20 -6.911 3.311 -1.966 1.00 0.00 C ATOM 280 O ALA A 20 -8.078 3.654 -1.965 1.00 0.00 O ATOM 281 CB ALA A 20 -4.949 4.713 -2.617 1.00 0.00 C ATOM 0 H ALA A 20 -4.033 3.235 -0.816 1.00 0.00 H new ATOM 0 HA ALA A 20 -6.265 5.099 -0.954 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -5.571 5.253 -3.331 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -4.164 5.373 -2.247 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -4.497 3.851 -3.108 1.00 0.00 H new ATOM 287 N LEU A 21 -6.548 2.142 -2.415 1.00 0.00 N ATOM 288 CA LEU A 21 -7.568 1.192 -2.941 1.00 0.00 C ATOM 289 C LEU A 21 -8.528 0.807 -1.810 1.00 0.00 C ATOM 290 O LEU A 21 -9.727 0.816 -1.978 1.00 0.00 O ATOM 291 CB LEU A 21 -6.852 -0.057 -3.486 1.00 0.00 C ATOM 292 CG LEU A 21 -7.858 -1.157 -3.890 1.00 0.00 C ATOM 293 CD1 LEU A 21 -8.919 -0.599 -4.858 1.00 0.00 C ATOM 294 CD2 LEU A 21 -7.091 -2.302 -4.567 1.00 0.00 C ATOM 0 H LEU A 21 -5.586 1.803 -2.440 1.00 0.00 H new ATOM 0 HA LEU A 21 -8.139 1.656 -3.745 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -6.246 0.218 -4.349 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -6.171 -0.446 -2.729 1.00 0.00 H new ATOM 0 HG LEU A 21 -8.369 -1.520 -2.998 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -9.617 -1.391 -5.129 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -9.462 0.213 -4.374 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -8.430 -0.223 -5.757 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -7.790 -3.086 -4.858 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -6.581 -1.924 -5.453 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -6.357 -2.709 -3.872 1.00 0.00 H new ATOM 306 N ALA A 22 -8.010 0.467 -0.663 1.00 0.00 N ATOM 307 CA ALA A 22 -8.897 0.080 0.471 1.00 0.00 C ATOM 308 C ALA A 22 -9.859 1.229 0.793 1.00 0.00 C ATOM 309 O ALA A 22 -10.969 1.013 1.236 1.00 0.00 O ATOM 310 CB ALA A 22 -8.041 -0.226 1.702 1.00 0.00 C ATOM 0 H ALA A 22 -7.011 0.440 -0.461 1.00 0.00 H new ATOM 0 HA ALA A 22 -9.472 -0.804 0.194 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -8.687 -0.509 2.533 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -7.359 -1.046 1.476 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -7.466 0.659 1.975 1.00 0.00 H new ATOM 316 N ALA A 23 -9.445 2.451 0.577 1.00 0.00 N ATOM 317 CA ALA A 23 -10.343 3.609 0.875 1.00 0.00 C ATOM 318 C ALA A 23 -11.502 3.625 -0.126 1.00 0.00 C ATOM 319 O ALA A 23 -12.658 3.656 0.245 1.00 0.00 O ATOM 320 CB ALA A 23 -9.550 4.912 0.758 1.00 0.00 C ATOM 0 H ALA A 23 -8.527 2.698 0.208 1.00 0.00 H new ATOM 0 HA ALA A 23 -10.737 3.513 1.887 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -10.204 5.757 0.975 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -8.724 4.900 1.469 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -9.156 5.009 -0.254 1.00 0.00 H new ATOM 326 N TRP A 24 -11.199 3.592 -1.391 1.00 0.00 N ATOM 327 CA TRP A 24 -12.268 3.589 -2.422 1.00 0.00 C ATOM 328 C TRP A 24 -13.122 2.338 -2.230 1.00 0.00 C ATOM 329 O TRP A 24 -14.333 2.388 -2.144 1.00 0.00 O ATOM 330 CB TRP A 24 -11.600 3.552 -3.795 1.00 0.00 C ATOM 331 CG TRP A 24 -12.639 3.543 -4.856 1.00 0.00 C ATOM 332 CD1 TRP A 24 -13.163 4.639 -5.407 1.00 0.00 C ATOM 333 CD2 TRP A 24 -13.281 2.412 -5.491 1.00 0.00 C ATOM 334 NE1 TRP A 24 -14.090 4.266 -6.365 1.00 0.00 N ATOM 335 CE2 TRP A 24 -14.198 2.893 -6.451 1.00 0.00 C ATOM 336 CE3 TRP A 24 -13.151 1.032 -5.326 1.00 0.00 C ATOM 337 CZ2 TRP A 24 -14.963 2.024 -7.229 1.00 0.00 C ATOM 338 CZ3 TRP A 24 -13.917 0.148 -6.102 1.00 0.00 C ATOM 339 CH2 TRP A 24 -14.822 0.645 -7.055 1.00 0.00 C ATOM 0 H TRP A 24 -10.247 3.567 -1.757 1.00 0.00 H new ATOM 0 HA TRP A 24 -12.897 4.475 -2.339 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -10.949 4.418 -3.917 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -10.971 2.666 -3.881 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -12.905 5.655 -5.147 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -14.625 4.922 -6.934 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -12.457 0.642 -4.597 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -15.657 2.413 -7.959 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -13.810 -0.918 -5.966 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -15.408 -0.038 -7.652 1.00 0.00 H new ATOM 350 N LEU A 25 -12.470 1.220 -2.151 1.00 0.00 N ATOM 351 CA LEU A 25 -13.165 -0.083 -1.950 1.00 0.00 C ATOM 352 C LEU A 25 -14.078 0.021 -0.722 1.00 0.00 C ATOM 353 O LEU A 25 -15.232 -0.356 -0.753 1.00 0.00 O ATOM 354 CB LEU A 25 -12.077 -1.148 -1.726 1.00 0.00 C ATOM 355 CG LEU A 25 -12.627 -2.573 -1.921 1.00 0.00 C ATOM 356 CD1 LEU A 25 -11.449 -3.563 -1.860 1.00 0.00 C ATOM 357 CD2 LEU A 25 -13.669 -2.924 -0.825 1.00 0.00 C ATOM 0 H LEU A 25 -11.455 1.148 -2.219 1.00 0.00 H new ATOM 0 HA LEU A 25 -13.778 -0.348 -2.811 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -11.253 -0.978 -2.419 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -11.672 -1.049 -0.719 1.00 0.00 H new ATOM 0 HG LEU A 25 -13.127 -2.636 -2.888 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -11.820 -4.579 -1.996 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -10.735 -3.328 -2.650 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -10.957 -3.484 -0.891 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -14.041 -3.936 -0.987 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -13.199 -2.863 0.157 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -14.500 -2.220 -0.874 1.00 0.00 H new ATOM 369 N LEU A 26 -13.570 0.555 0.356 1.00 0.00 N ATOM 370 CA LEU A 26 -14.400 0.701 1.585 1.00 0.00 C ATOM 371 C LEU A 26 -15.687 1.456 1.232 1.00 0.00 C ATOM 372 O LEU A 26 -16.693 1.340 1.902 1.00 0.00 O ATOM 373 CB LEU A 26 -13.594 1.482 2.638 1.00 0.00 C ATOM 374 CG LEU A 26 -14.448 1.799 3.885 1.00 0.00 C ATOM 375 CD1 LEU A 26 -15.059 0.511 4.475 1.00 0.00 C ATOM 376 CD2 LEU A 26 -13.550 2.470 4.933 1.00 0.00 C ATOM 0 H LEU A 26 -12.613 0.897 0.438 1.00 0.00 H new ATOM 0 HA LEU A 26 -14.662 -0.278 1.987 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -12.720 0.901 2.933 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -13.227 2.411 2.201 1.00 0.00 H new ATOM 0 HG LEU A 26 -15.265 2.463 3.601 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -15.656 0.760 5.352 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -15.693 0.034 3.728 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -14.260 -0.172 4.762 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -14.138 2.701 5.821 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -12.737 1.795 5.201 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -13.137 3.391 4.522 1.00 0.00 H new ATOM 388 N GLY A 27 -15.660 2.223 0.175 1.00 0.00 N ATOM 389 CA GLY A 27 -16.880 2.979 -0.230 1.00 0.00 C ATOM 390 C GLY A 27 -17.937 1.999 -0.747 1.00 0.00 C ATOM 391 O GLY A 27 -19.124 2.229 -0.620 1.00 0.00 O ATOM 0 H GLY A 27 -14.846 2.359 -0.425 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -17.272 3.540 0.618 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -16.631 3.705 -1.004 1.00 0.00 H new ATOM 395 N ARG A 28 -17.517 0.907 -1.330 1.00 0.00 N ATOM 396 CA ARG A 28 -18.500 -0.086 -1.856 1.00 0.00 C ATOM 397 C ARG A 28 -19.215 -0.775 -0.692 1.00 0.00 C ATOM 398 O ARG A 28 -20.016 -0.177 -0.009 1.00 0.00 O ATOM 399 CB ARG A 28 -17.771 -1.142 -2.706 1.00 0.00 C ATOM 400 CG ARG A 28 -17.283 -0.530 -4.028 1.00 0.00 C ATOM 401 CD ARG A 28 -16.824 -1.655 -4.977 1.00 0.00 C ATOM 402 NE ARG A 28 -16.095 -2.702 -4.196 1.00 0.00 N ATOM 403 CZ ARG A 28 -15.505 -3.708 -4.804 1.00 0.00 C ATOM 404 NH1 ARG A 28 -15.561 -3.833 -6.106 1.00 0.00 N ATOM 405 NH2 ARG A 28 -14.861 -4.605 -4.103 1.00 0.00 N ATOM 0 H ARG A 28 -16.537 0.660 -1.465 1.00 0.00 H new ATOM 0 HA ARG A 28 -19.232 0.433 -2.474 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -16.923 -1.542 -2.150 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -18.441 -1.977 -2.911 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -18.083 0.047 -4.491 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -16.460 0.160 -3.840 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -17.685 -2.095 -5.479 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -16.176 -1.248 -5.753 1.00 0.00 H new ATOM 0 HE ARG A 28 -16.055 -2.635 -3.179 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -16.067 -3.145 -6.663 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -15.098 -4.619 -6.563 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -14.817 -4.523 -3.087 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -14.403 -5.386 -4.572 1.00 0.00 H new ATOM 419 N ARG A 29 -18.937 -2.038 -0.502 1.00 0.00 N ATOM 420 CA ARG A 29 -19.592 -2.838 0.579 1.00 0.00 C ATOM 421 C ARG A 29 -21.102 -2.882 0.312 1.00 0.00 C ATOM 422 O ARG A 29 -21.912 -2.618 1.178 1.00 0.00 O ATOM 423 CB ARG A 29 -19.292 -2.247 1.981 1.00 0.00 C ATOM 424 CG ARG A 29 -17.905 -2.702 2.466 1.00 0.00 C ATOM 425 CD ARG A 29 -16.818 -2.292 1.453 1.00 0.00 C ATOM 426 NE ARG A 29 -16.848 -3.204 0.268 1.00 0.00 N ATOM 427 CZ ARG A 29 -16.456 -4.453 0.359 1.00 0.00 C ATOM 428 NH1 ARG A 29 -16.070 -4.960 1.502 1.00 0.00 N ATOM 429 NH2 ARG A 29 -16.464 -5.208 -0.706 1.00 0.00 N ATOM 0 H ARG A 29 -18.267 -2.562 -1.064 1.00 0.00 H new ATOM 0 HA ARG A 29 -19.189 -3.851 0.571 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -19.332 -1.158 1.940 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -20.056 -2.568 2.689 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -17.690 -2.259 3.438 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -17.897 -3.784 2.600 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -16.978 -1.262 1.133 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -15.837 -2.330 1.926 1.00 0.00 H new ATOM 0 HE ARG A 29 -17.180 -2.848 -0.629 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -16.070 -4.382 2.342 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -15.769 -5.933 1.552 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -16.773 -4.826 -1.600 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -16.161 -6.180 -0.644 1.00 0.00 H new ATOM 443 N ASN A 30 -21.476 -3.237 -0.895 1.00 0.00 N ATOM 444 CA ASN A 30 -22.925 -3.336 -1.264 1.00 0.00 C ATOM 445 C ASN A 30 -23.087 -4.455 -2.294 1.00 0.00 C ATOM 446 O ASN A 30 -24.021 -4.472 -3.070 1.00 0.00 O ATOM 447 CB ASN A 30 -23.404 -2.009 -1.871 1.00 0.00 C ATOM 448 CG ASN A 30 -23.491 -0.944 -0.777 1.00 0.00 C ATOM 449 OD1 ASN A 30 -24.569 -0.544 -0.385 1.00 0.00 O ATOM 450 ND2 ASN A 30 -22.393 -0.469 -0.267 1.00 0.00 N ATOM 0 H ASN A 30 -20.830 -3.465 -1.650 1.00 0.00 H new ATOM 0 HA ASN A 30 -23.518 -3.550 -0.375 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -22.716 -1.686 -2.653 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -24.379 -2.143 -2.340 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -22.436 0.241 0.464 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -21.489 -0.807 -0.598 1.00 0.00 H new ATOM 457 N LEU A 31 -22.176 -5.391 -2.305 1.00 0.00 N ATOM 458 CA LEU A 31 -22.262 -6.517 -3.281 1.00 0.00 C ATOM 459 C LEU A 31 -23.378 -7.476 -2.850 1.00 0.00 C ATOM 460 O LEU A 31 -23.770 -8.352 -3.596 1.00 0.00 O ATOM 461 CB LEU A 31 -20.913 -7.262 -3.323 1.00 0.00 C ATOM 462 CG LEU A 31 -19.745 -6.259 -3.357 1.00 0.00 C ATOM 463 CD1 LEU A 31 -18.432 -7.028 -3.543 1.00 0.00 C ATOM 464 CD2 LEU A 31 -19.927 -5.260 -4.515 1.00 0.00 C ATOM 0 H LEU A 31 -21.373 -5.425 -1.678 1.00 0.00 H new ATOM 0 HA LEU A 31 -22.486 -6.129 -4.275 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -20.820 -7.908 -2.450 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -20.873 -7.906 -4.202 1.00 0.00 H new ATOM 0 HG LEU A 31 -19.723 -5.703 -2.419 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -17.599 -6.325 -3.568 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -18.296 -7.722 -2.714 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -18.466 -7.584 -4.480 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -19.093 -4.558 -4.525 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -19.957 -5.801 -5.461 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -20.860 -4.713 -4.380 1.00 0.00 H new HETATM 476 N NH2 A 32 -23.910 -7.344 -1.667 1.00 0.00 N TER 479 NH2 A 32