USER MOD reduce.3.24.130724 H: found=0, std=0, add=231, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 231 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 ALA N :NH3+ -165:sc= 1.22 (180deg=1.11) USER MOD Single : A 4 ASN : amide:sc= -0.0135 X(o=-0.013,f=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 12.199 26.015 30.856 1.00 0.00 N ATOM 2 CA ALA A 1 13.321 26.069 31.813 1.00 0.00 C ATOM 3 C ALA A 1 14.469 26.916 31.272 1.00 0.00 C ATOM 4 O ALA A 1 14.669 27.004 30.061 1.00 0.00 O ATOM 5 CB ALA A 1 13.808 24.660 32.174 1.00 0.00 C ATOM 0 H1 ALA A 1 11.349 25.658 31.337 1.00 0.00 H new ATOM 0 H2 ALA A 1 12.012 26.969 30.486 1.00 0.00 H new ATOM 0 H3 ALA A 1 12.444 25.380 30.070 1.00 0.00 H new ATOM 0 HA ALA A 1 12.954 26.543 32.723 1.00 0.00 H new ATOM 0 HB1 ALA A 1 14.635 24.731 32.881 1.00 0.00 H new ATOM 0 HB2 ALA A 1 12.991 24.098 32.626 1.00 0.00 H new ATOM 0 HB3 ALA A 1 14.144 24.149 31.272 1.00 0.00 H new ATOM 13 N PHE A 2 15.257 27.516 32.169 1.00 0.00 N ATOM 14 CA PHE A 2 16.383 28.400 31.832 1.00 0.00 C ATOM 15 C PHE A 2 17.720 27.651 31.732 1.00 0.00 C ATOM 16 O PHE A 2 18.375 27.415 32.747 1.00 0.00 O ATOM 17 CB PHE A 2 16.443 29.526 32.874 1.00 0.00 C ATOM 18 CG PHE A 2 15.194 30.387 32.940 1.00 0.00 C ATOM 19 CD1 PHE A 2 14.352 30.341 34.067 1.00 0.00 C ATOM 20 CD2 PHE A 2 14.879 31.248 31.872 1.00 0.00 C ATOM 21 CE1 PHE A 2 13.210 31.158 34.133 1.00 0.00 C ATOM 22 CE2 PHE A 2 13.740 32.069 31.940 1.00 0.00 C ATOM 23 CZ PHE A 2 12.905 32.028 33.071 1.00 0.00 C ATOM 0 H PHE A 2 15.129 27.399 33.174 1.00 0.00 H new ATOM 0 HA PHE A 2 16.213 28.818 30.840 1.00 0.00 H new ATOM 0 HB2 PHE A 2 16.619 29.087 33.856 1.00 0.00 H new ATOM 0 HB3 PHE A 2 17.298 30.164 32.652 1.00 0.00 H new ATOM 0 HD1 PHE A 2 14.584 29.675 34.885 1.00 0.00 H new ATOM 0 HD2 PHE A 2 15.514 31.278 30.999 1.00 0.00 H new ATOM 0 HE1 PHE A 2 12.567 31.118 35.000 1.00 0.00 H new ATOM 0 HE2 PHE A 2 13.505 32.733 31.121 1.00 0.00 H new ATOM 0 HZ PHE A 2 12.033 32.662 33.124 1.00 0.00 H new ATOM 33 N CYS A 3 18.149 27.296 30.519 1.00 0.00 N ATOM 34 CA CYS A 3 19.458 26.678 30.264 1.00 0.00 C ATOM 35 C CYS A 3 20.648 27.568 30.679 1.00 0.00 C ATOM 36 O CYS A 3 20.531 28.796 30.698 1.00 0.00 O ATOM 37 CB CYS A 3 19.634 26.386 28.757 1.00 0.00 C ATOM 38 SG CYS A 3 18.286 25.619 27.811 1.00 0.00 S ATOM 0 H CYS A 3 17.593 27.430 29.674 1.00 0.00 H new ATOM 0 HA CYS A 3 19.464 25.768 30.864 1.00 0.00 H new ATOM 0 HB2 CYS A 3 19.873 27.332 28.270 1.00 0.00 H new ATOM 0 HB3 CYS A 3 20.508 25.744 28.652 1.00 0.00 H new ATOM 43 N ASN A 4 21.835 26.976 30.857 1.00 0.00 N ATOM 44 CA ASN A 4 23.108 27.704 30.958 1.00 0.00 C ATOM 45 C ASN A 4 23.530 28.194 29.560 1.00 0.00 C ATOM 46 O ASN A 4 24.405 27.625 28.905 1.00 0.00 O ATOM 47 CB ASN A 4 24.201 26.821 31.583 1.00 0.00 C ATOM 48 CG ASN A 4 24.050 26.609 33.077 1.00 0.00 C ATOM 49 OD1 ASN A 4 23.929 25.498 33.570 1.00 0.00 O ATOM 50 ND2 ASN A 4 24.049 27.661 33.860 1.00 0.00 N ATOM 0 H ASN A 4 21.941 25.965 30.936 1.00 0.00 H new ATOM 0 HA ASN A 4 22.972 28.566 31.612 1.00 0.00 H new ATOM 0 HB2 ASN A 4 24.196 25.850 31.087 1.00 0.00 H new ATOM 0 HB3 ASN A 4 25.173 27.273 31.388 1.00 0.00 H new ATOM 0 HD21 ASN A 4 23.948 27.546 34.868 1.00 0.00 H new ATOM 0 HD22 ASN A 4 24.149 28.594 33.461 1.00 0.00 H new ATOM 57 N LEU A 5 22.828 29.205 29.057 1.00 0.00 N ATOM 58 CA LEU A 5 22.941 29.655 27.675 1.00 0.00 C ATOM 59 C LEU A 5 24.314 30.272 27.372 1.00 0.00 C ATOM 60 O LEU A 5 24.851 30.024 26.294 1.00 0.00 O ATOM 61 CB LEU A 5 21.761 30.590 27.363 1.00 0.00 C ATOM 62 CG LEU A 5 21.731 31.135 25.923 1.00 0.00 C ATOM 63 CD1 LEU A 5 21.708 30.038 24.858 1.00 0.00 C ATOM 64 CD2 LEU A 5 20.479 31.989 25.737 1.00 0.00 C ATOM 0 H LEU A 5 22.156 29.741 29.606 1.00 0.00 H new ATOM 0 HA LEU A 5 22.881 28.797 27.005 1.00 0.00 H new ATOM 0 HB2 LEU A 5 20.831 30.054 27.553 1.00 0.00 H new ATOM 0 HB3 LEU A 5 21.790 31.432 28.054 1.00 0.00 H new ATOM 0 HG LEU A 5 22.647 31.710 25.792 1.00 0.00 H new ATOM 0 HD11 LEU A 5 21.687 30.493 23.868 1.00 0.00 H new ATOM 0 HD12 LEU A 5 22.600 29.419 24.954 1.00 0.00 H new ATOM 0 HD13 LEU A 5 20.820 29.420 24.992 1.00 0.00 H new ATOM 0 HD21 LEU A 5 20.452 32.378 24.719 1.00 0.00 H new ATOM 0 HD22 LEU A 5 19.593 31.380 25.916 1.00 0.00 H new ATOM 0 HD23 LEU A 5 20.497 32.820 26.443 1.00 0.00 H new ATOM 76 N ARG A 6 24.934 30.986 28.324 1.00 0.00 N ATOM 77 CA ARG A 6 26.322 31.465 28.165 1.00 0.00 C ATOM 78 C ARG A 6 27.310 30.306 28.084 1.00 0.00 C ATOM 79 O ARG A 6 28.179 30.328 27.218 1.00 0.00 O ATOM 80 CB ARG A 6 26.720 32.436 29.292 1.00 0.00 C ATOM 81 CG ARG A 6 25.937 33.757 29.345 1.00 0.00 C ATOM 82 CD ARG A 6 26.120 34.656 28.112 1.00 0.00 C ATOM 83 NE ARG A 6 25.236 34.280 26.991 1.00 0.00 N ATOM 84 CZ ARG A 6 23.981 34.646 26.818 1.00 0.00 C ATOM 85 NH1 ARG A 6 23.303 35.311 27.698 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 23.356 34.343 25.726 1.00 0.00 N ATOM 0 H ARG A 6 24.501 31.245 29.210 1.00 0.00 H new ATOM 0 HA ARG A 6 26.362 32.009 27.222 1.00 0.00 H new ATOM 0 HB2 ARG A 6 26.597 31.924 30.247 1.00 0.00 H new ATOM 0 HB3 ARG A 6 27.780 32.668 29.188 1.00 0.00 H new ATOM 0 HG2 ARG A 6 24.877 33.532 29.461 1.00 0.00 H new ATOM 0 HG3 ARG A 6 26.244 34.311 30.232 1.00 0.00 H new ATOM 0 HD2 ARG A 6 25.924 35.691 28.391 1.00 0.00 H new ATOM 0 HD3 ARG A 6 27.158 34.606 27.783 1.00 0.00 H new ATOM 0 HE ARG A 6 25.638 33.674 26.276 1.00 0.00 H new ATOM 0 HH11 ARG A 6 23.738 35.579 28.581 1.00 0.00 H new ATOM 0 HH12 ARG A 6 22.334 35.567 27.508 1.00 0.00 H new ATOM 0 HH21 ARG A 6 23.834 33.818 24.994 1.00 0.00 H new ATOM 0 HH22 ARG A 6 22.385 34.629 25.598 1.00 0.00 H new ATOM 100 N ARG A 7 27.158 29.262 28.909 1.00 0.00 N ATOM 101 CA ARG A 7 28.037 28.074 28.861 1.00 0.00 C ATOM 102 C ARG A 7 27.897 27.324 27.541 1.00 0.00 C ATOM 103 O ARG A 7 28.897 27.010 26.897 1.00 0.00 O ATOM 104 CB ARG A 7 27.726 27.141 30.040 1.00 0.00 C ATOM 105 CG ARG A 7 28.872 26.172 30.366 1.00 0.00 C ATOM 106 CD ARG A 7 29.885 26.732 31.376 1.00 0.00 C ATOM 107 NE ARG A 7 30.699 27.828 30.822 1.00 0.00 N ATOM 108 CZ ARG A 7 30.609 29.121 31.066 1.00 0.00 C ATOM 109 NH1 ARG A 7 29.650 29.652 31.767 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 31.516 29.901 30.567 1.00 0.00 N ATOM 0 H ARG A 7 26.432 29.211 29.623 1.00 0.00 H new ATOM 0 HA ARG A 7 29.069 28.418 28.937 1.00 0.00 H new ATOM 0 HB2 ARG A 7 27.506 27.742 30.922 1.00 0.00 H new ATOM 0 HB3 ARG A 7 26.828 26.567 29.813 1.00 0.00 H new ATOM 0 HG2 ARG A 7 28.452 25.247 30.761 1.00 0.00 H new ATOM 0 HG3 ARG A 7 29.394 25.917 29.444 1.00 0.00 H new ATOM 0 HD2 ARG A 7 29.352 27.091 32.257 1.00 0.00 H new ATOM 0 HD3 ARG A 7 30.543 25.929 31.707 1.00 0.00 H new ATOM 0 HE ARG A 7 31.427 27.551 30.164 1.00 0.00 H new ATOM 0 HH11 ARG A 7 28.918 29.061 32.160 1.00 0.00 H new ATOM 0 HH12 ARG A 7 29.631 30.660 31.924 1.00 0.00 H new ATOM 0 HH21 ARG A 7 32.271 29.510 30.004 1.00 0.00 H new ATOM 0 HH22 ARG A 7 31.474 30.906 30.737 1.00 0.00 H new ATOM 124 N CYS A 8 26.653 27.111 27.123 1.00 0.00 N ATOM 125 CA CYS A 8 26.317 26.505 25.835 1.00 0.00 C ATOM 126 C CYS A 8 26.920 27.288 24.656 1.00 0.00 C ATOM 127 O CYS A 8 27.565 26.706 23.785 1.00 0.00 O ATOM 128 CB CYS A 8 24.793 26.442 25.740 1.00 0.00 C ATOM 129 SG CYS A 8 24.116 25.845 24.173 1.00 0.00 S ATOM 0 H CYS A 8 25.834 27.358 27.679 1.00 0.00 H new ATOM 0 HA CYS A 8 26.743 25.504 25.776 1.00 0.00 H new ATOM 0 HB2 CYS A 8 24.426 25.798 26.539 1.00 0.00 H new ATOM 0 HB3 CYS A 8 24.396 27.440 25.927 1.00 0.00 H new ATOM 134 N GLU A 9 26.773 28.617 24.641 1.00 0.00 N ATOM 135 CA GLU A 9 27.367 29.472 23.614 1.00 0.00 C ATOM 136 C GLU A 9 28.904 29.407 23.621 1.00 0.00 C ATOM 137 O GLU A 9 29.494 29.162 22.568 1.00 0.00 O ATOM 138 CB GLU A 9 26.893 30.931 23.789 1.00 0.00 C ATOM 139 CG GLU A 9 25.489 31.199 23.210 1.00 0.00 C ATOM 140 CD GLU A 9 25.056 32.661 23.388 1.00 0.00 C ATOM 141 OE1 GLU A 9 24.216 33.157 22.592 1.00 0.00 O ATOM 142 OE2 GLU A 9 25.526 33.353 24.317 1.00 0.00 O1- ATOM 0 H GLU A 9 26.238 29.128 25.343 1.00 0.00 H new ATOM 0 HA GLU A 9 27.030 29.097 22.648 1.00 0.00 H new ATOM 0 HB2 GLU A 9 26.892 31.179 24.850 1.00 0.00 H new ATOM 0 HB3 GLU A 9 27.609 31.597 23.307 1.00 0.00 H new ATOM 0 HG2 GLU A 9 25.481 30.946 22.150 1.00 0.00 H new ATOM 0 HG3 GLU A 9 24.766 30.546 23.699 1.00 0.00 H new ATOM 149 N LEU A 10 29.567 29.589 24.772 1.00 0.00 N ATOM 150 CA LEU A 10 31.037 29.630 24.886 1.00 0.00 C ATOM 151 C LEU A 10 31.700 28.281 24.568 1.00 0.00 C ATOM 152 O LEU A 10 32.759 28.262 23.933 1.00 0.00 O ATOM 153 CB LEU A 10 31.453 30.115 26.297 1.00 0.00 C ATOM 154 CG LEU A 10 31.715 31.629 26.454 1.00 0.00 C ATOM 155 CD1 LEU A 10 32.956 32.065 25.668 1.00 0.00 C ATOM 156 CD2 LEU A 10 30.540 32.511 26.032 1.00 0.00 C ATOM 0 H LEU A 10 29.092 29.714 25.666 1.00 0.00 H new ATOM 0 HA LEU A 10 31.391 30.338 24.137 1.00 0.00 H new ATOM 0 HB2 LEU A 10 30.671 29.829 27.001 1.00 0.00 H new ATOM 0 HB3 LEU A 10 32.356 29.580 26.589 1.00 0.00 H new ATOM 0 HG LEU A 10 31.869 31.772 27.524 1.00 0.00 H new ATOM 0 HD11 LEU A 10 33.112 33.136 25.800 1.00 0.00 H new ATOM 0 HD12 LEU A 10 33.828 31.523 26.035 1.00 0.00 H new ATOM 0 HD13 LEU A 10 32.812 31.847 24.610 1.00 0.00 H new ATOM 0 HD21 LEU A 10 30.803 33.559 26.172 1.00 0.00 H new ATOM 0 HD22 LEU A 10 30.310 32.332 24.982 1.00 0.00 H new ATOM 0 HD23 LEU A 10 29.668 32.271 26.641 1.00 0.00 H new ATOM 168 N SER A 11 31.076 27.161 24.941 1.00 0.00 N ATOM 169 CA SER A 11 31.527 25.815 24.550 1.00 0.00 C ATOM 170 C SER A 11 31.531 25.631 23.025 1.00 0.00 C ATOM 171 O SER A 11 32.485 25.098 22.450 1.00 0.00 O ATOM 172 CB SER A 11 30.618 24.778 25.225 1.00 0.00 C ATOM 173 OG SER A 11 30.982 23.454 24.879 1.00 0.00 O ATOM 0 H SER A 11 30.240 27.158 25.525 1.00 0.00 H new ATOM 0 HA SER A 11 32.557 25.678 24.881 1.00 0.00 H new ATOM 0 HB2 SER A 11 30.671 24.898 26.307 1.00 0.00 H new ATOM 0 HB3 SER A 11 29.583 24.958 24.934 1.00 0.00 H new ATOM 0 HG SER A 11 30.383 22.822 25.328 1.00 0.00 H new ATOM 179 N CYS A 12 30.502 26.147 22.347 1.00 0.00 N ATOM 180 CA CYS A 12 30.311 25.987 20.905 1.00 0.00 C ATOM 181 C CYS A 12 30.984 27.088 20.072 1.00 0.00 C ATOM 182 O CYS A 12 31.246 26.882 18.886 1.00 0.00 O ATOM 183 CB CYS A 12 28.819 25.937 20.586 1.00 0.00 C ATOM 184 SG CYS A 12 27.867 24.612 21.380 1.00 0.00 S ATOM 0 H CYS A 12 29.767 26.696 22.793 1.00 0.00 H new ATOM 0 HA CYS A 12 30.794 25.050 20.628 1.00 0.00 H new ATOM 0 HB2 CYS A 12 28.377 26.892 20.870 1.00 0.00 H new ATOM 0 HB3 CYS A 12 28.704 25.841 19.506 1.00 0.00 H new ATOM 189 N ARG A 13 31.314 28.239 20.671 1.00 0.00 N ATOM 190 CA ARG A 13 32.067 29.331 20.035 1.00 0.00 C ATOM 191 C ARG A 13 33.437 28.851 19.557 1.00 0.00 C ATOM 192 O ARG A 13 33.848 29.203 18.452 1.00 0.00 O ATOM 193 CB ARG A 13 32.198 30.498 21.031 1.00 0.00 C ATOM 194 CG ARG A 13 32.794 31.763 20.391 1.00 0.00 C ATOM 195 CD ARG A 13 32.983 32.881 21.421 1.00 0.00 C ATOM 196 NE ARG A 13 31.697 33.347 21.961 1.00 0.00 N ATOM 197 CZ ARG A 13 31.489 34.268 22.878 1.00 0.00 C ATOM 198 NH1 ARG A 13 32.433 34.903 23.502 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 30.272 34.570 23.197 1.00 0.00 N ATOM 0 H ARG A 13 31.059 28.443 21.637 1.00 0.00 H new ATOM 0 HA ARG A 13 31.527 29.675 19.153 1.00 0.00 H new ATOM 0 HB2 ARG A 13 31.215 30.732 21.441 1.00 0.00 H new ATOM 0 HB3 ARG A 13 32.826 30.188 21.866 1.00 0.00 H new ATOM 0 HG2 ARG A 13 33.754 31.522 19.934 1.00 0.00 H new ATOM 0 HG3 ARG A 13 32.139 32.110 19.592 1.00 0.00 H new ATOM 0 HD2 ARG A 13 33.611 32.522 22.236 1.00 0.00 H new ATOM 0 HD3 ARG A 13 33.508 33.717 20.958 1.00 0.00 H new ATOM 0 HE ARG A 13 30.863 32.902 21.578 1.00 0.00 H new ATOM 0 HH11 ARG A 13 33.410 34.699 23.292 1.00 0.00 H new ATOM 0 HH12 ARG A 13 32.198 35.606 24.203 1.00 0.00 H new ATOM 0 HH21 ARG A 13 29.493 34.097 22.740 1.00 0.00 H new ATOM 0 HH22 ARG A 13 30.092 35.281 23.906 1.00 0.00 H new ATOM 213 N SER A 14 34.067 27.953 20.322 1.00 0.00 N ATOM 214 CA SER A 14 35.333 27.305 19.936 1.00 0.00 C ATOM 215 C SER A 14 35.194 26.363 18.724 1.00 0.00 C ATOM 216 O SER A 14 36.177 26.103 18.028 1.00 0.00 O ATOM 217 CB SER A 14 35.906 26.523 21.123 1.00 0.00 C ATOM 218 OG SER A 14 36.204 27.407 22.189 1.00 0.00 O ATOM 0 H SER A 14 33.715 27.652 21.231 1.00 0.00 H new ATOM 0 HA SER A 14 36.010 28.107 19.642 1.00 0.00 H new ATOM 0 HB2 SER A 14 35.189 25.771 21.453 1.00 0.00 H new ATOM 0 HB3 SER A 14 36.808 25.992 20.818 1.00 0.00 H new ATOM 0 HG SER A 14 36.568 26.899 22.944 1.00 0.00 H new ATOM 224 N LEU A 15 33.979 25.878 18.449 1.00 0.00 N ATOM 225 CA LEU A 15 33.614 25.042 17.294 1.00 0.00 C ATOM 226 C LEU A 15 33.000 25.851 16.127 1.00 0.00 C ATOM 227 O LEU A 15 32.740 25.296 15.052 1.00 0.00 O ATOM 228 CB LEU A 15 32.642 23.942 17.769 1.00 0.00 C ATOM 229 CG LEU A 15 33.130 23.084 18.951 1.00 0.00 C ATOM 230 CD1 LEU A 15 32.068 22.039 19.286 1.00 0.00 C ATOM 231 CD2 LEU A 15 34.440 22.356 18.645 1.00 0.00 C ATOM 0 H LEU A 15 33.181 26.066 19.055 1.00 0.00 H new ATOM 0 HA LEU A 15 34.527 24.599 16.897 1.00 0.00 H new ATOM 0 HB2 LEU A 15 31.700 24.412 18.050 1.00 0.00 H new ATOM 0 HB3 LEU A 15 32.430 23.282 16.928 1.00 0.00 H new ATOM 0 HG LEU A 15 33.305 23.759 19.789 1.00 0.00 H new ATOM 0 HD11 LEU A 15 32.409 21.429 20.122 1.00 0.00 H new ATOM 0 HD12 LEU A 15 31.138 22.539 19.557 1.00 0.00 H new ATOM 0 HD13 LEU A 15 31.898 21.402 18.418 1.00 0.00 H new ATOM 0 HD21 LEU A 15 34.739 21.766 19.511 1.00 0.00 H new ATOM 0 HD22 LEU A 15 34.299 21.697 17.788 1.00 0.00 H new ATOM 0 HD23 LEU A 15 35.217 23.086 18.417 1.00 0.00 H new ATOM 243 N GLY A 16 32.764 27.152 16.338 1.00 0.00 N ATOM 244 CA GLY A 16 32.160 28.077 15.379 1.00 0.00 C ATOM 245 C GLY A 16 30.632 27.987 15.263 1.00 0.00 C ATOM 246 O GLY A 16 30.120 28.144 14.155 1.00 0.00 O ATOM 0 H GLY A 16 33.000 27.605 17.221 1.00 0.00 H new ATOM 0 HA2 GLY A 16 32.428 29.095 15.661 1.00 0.00 H new ATOM 0 HA3 GLY A 16 32.595 27.893 14.397 1.00 0.00 H new ATOM 250 N LEU A 17 29.898 27.678 16.344 1.00 0.00 N ATOM 251 CA LEU A 17 28.432 27.485 16.315 1.00 0.00 C ATOM 252 C LEU A 17 27.676 28.474 17.225 1.00 0.00 C ATOM 253 O LEU A 17 28.096 28.745 18.352 1.00 0.00 O ATOM 254 CB LEU A 17 28.022 26.034 16.665 1.00 0.00 C ATOM 255 CG LEU A 17 28.997 24.900 16.337 1.00 0.00 C ATOM 256 CD1 LEU A 17 28.500 23.563 16.882 1.00 0.00 C ATOM 257 CD2 LEU A 17 29.215 24.715 14.833 1.00 0.00 C ATOM 0 H LEU A 17 30.304 27.553 17.271 1.00 0.00 H new ATOM 0 HA LEU A 17 28.141 27.689 15.285 1.00 0.00 H new ATOM 0 HB2 LEU A 17 27.818 25.996 17.735 1.00 0.00 H new ATOM 0 HB3 LEU A 17 27.083 25.822 16.153 1.00 0.00 H new ATOM 0 HG LEU A 17 29.935 25.193 16.808 1.00 0.00 H new ATOM 0 HD11 LEU A 17 29.215 22.780 16.632 1.00 0.00 H new ATOM 0 HD12 LEU A 17 28.397 23.627 17.965 1.00 0.00 H new ATOM 0 HD13 LEU A 17 27.533 23.326 16.439 1.00 0.00 H new ATOM 0 HD21 LEU A 17 29.916 23.897 14.665 1.00 0.00 H new ATOM 0 HD22 LEU A 17 28.264 24.483 14.353 1.00 0.00 H new ATOM 0 HD23 LEU A 17 29.621 25.633 14.409 1.00 0.00 H new ATOM 269 N LEU A 18 26.517 28.942 16.758 1.00 0.00 N ATOM 270 CA LEU A 18 25.537 29.768 17.481 1.00 0.00 C ATOM 271 C LEU A 18 24.685 28.913 18.425 1.00 0.00 C ATOM 272 O LEU A 18 23.924 28.078 17.936 1.00 0.00 O ATOM 273 CB LEU A 18 24.587 30.402 16.445 1.00 0.00 C ATOM 274 CG LEU A 18 25.205 31.549 15.648 1.00 0.00 C ATOM 275 CD1 LEU A 18 24.428 31.786 14.353 1.00 0.00 C ATOM 276 CD2 LEU A 18 25.258 32.858 16.426 1.00 0.00 C ATOM 0 H LEU A 18 26.215 28.744 15.804 1.00 0.00 H new ATOM 0 HA LEU A 18 26.074 30.519 18.061 1.00 0.00 H new ATOM 0 HB2 LEU A 18 24.256 29.629 15.751 1.00 0.00 H new ATOM 0 HB3 LEU A 18 23.699 30.769 16.960 1.00 0.00 H new ATOM 0 HG LEU A 18 26.228 31.242 15.432 1.00 0.00 H new ATOM 0 HD11 LEU A 18 24.884 32.607 13.800 1.00 0.00 H new ATOM 0 HD12 LEU A 18 24.450 30.882 13.745 1.00 0.00 H new ATOM 0 HD13 LEU A 18 23.394 32.038 14.590 1.00 0.00 H new ATOM 0 HD21 LEU A 18 25.707 33.633 15.805 1.00 0.00 H new ATOM 0 HD22 LEU A 18 24.247 33.157 16.704 1.00 0.00 H new ATOM 0 HD23 LEU A 18 25.857 32.722 17.326 1.00 0.00 H new ATOM 288 N GLY A 19 24.766 29.115 19.742 1.00 0.00 N ATOM 289 CA GLY A 19 23.869 28.473 20.720 1.00 0.00 C ATOM 290 C GLY A 19 22.507 29.167 20.910 1.00 0.00 C ATOM 291 O GLY A 19 22.412 30.390 20.824 1.00 0.00 O ATOM 0 H GLY A 19 25.458 29.731 20.168 1.00 0.00 H new ATOM 0 HA2 GLY A 19 23.694 27.443 20.408 1.00 0.00 H new ATOM 0 HA3 GLY A 19 24.377 28.433 21.684 1.00 0.00 H new ATOM 295 N ALA A 20 21.467 28.377 21.191 1.00 0.00 N ATOM 296 CA ALA A 20 20.129 28.793 21.610 1.00 0.00 C ATOM 297 C ALA A 20 19.482 27.731 22.530 1.00 0.00 C ATOM 298 O ALA A 20 19.608 26.522 22.312 1.00 0.00 O ATOM 299 CB ALA A 20 19.260 29.051 20.367 1.00 0.00 C ATOM 0 H ALA A 20 21.545 27.362 21.127 1.00 0.00 H new ATOM 0 HA ALA A 20 20.207 29.716 22.184 1.00 0.00 H new ATOM 0 HB1 ALA A 20 18.263 29.361 20.678 1.00 0.00 H new ATOM 0 HB2 ALA A 20 19.713 29.838 19.763 1.00 0.00 H new ATOM 0 HB3 ALA A 20 19.188 28.137 19.777 1.00 0.00 H new ATOM 305 N CYS A 21 18.791 28.179 23.578 1.00 0.00 N ATOM 306 CA CYS A 21 18.098 27.328 24.557 1.00 0.00 C ATOM 307 C CYS A 21 16.698 26.924 24.071 1.00 0.00 C ATOM 308 O CYS A 21 15.901 27.783 23.685 1.00 0.00 O ATOM 309 CB CYS A 21 18.042 28.046 25.908 1.00 0.00 C ATOM 310 SG CYS A 21 17.132 27.199 27.236 1.00 0.00 S ATOM 0 H CYS A 21 18.692 29.174 23.779 1.00 0.00 H new ATOM 0 HA CYS A 21 18.661 26.402 24.675 1.00 0.00 H new ATOM 0 HB2 CYS A 21 19.064 28.215 26.248 1.00 0.00 H new ATOM 0 HB3 CYS A 21 17.590 29.026 25.756 1.00 0.00 H new ATOM 315 N ILE A 22 16.377 25.625 24.102 1.00 0.00 N ATOM 316 CA ILE A 22 15.116 25.078 23.572 1.00 0.00 C ATOM 317 C ILE A 22 14.430 24.224 24.649 1.00 0.00 C ATOM 318 O ILE A 22 14.744 23.038 24.818 1.00 0.00 O ATOM 319 CB ILE A 22 15.371 24.321 22.243 1.00 0.00 C ATOM 320 CG1 ILE A 22 16.055 25.231 21.193 1.00 0.00 C ATOM 321 CG2 ILE A 22 14.043 23.773 21.689 1.00 0.00 C ATOM 322 CD1 ILE A 22 16.463 24.519 19.899 1.00 0.00 C ATOM 0 H ILE A 22 16.990 24.914 24.500 1.00 0.00 H new ATOM 0 HA ILE A 22 14.427 25.886 23.327 1.00 0.00 H new ATOM 0 HB ILE A 22 16.046 23.491 22.451 1.00 0.00 H new ATOM 0 HG12 ILE A 22 15.378 26.048 20.944 1.00 0.00 H new ATOM 0 HG13 ILE A 22 16.942 25.677 21.642 1.00 0.00 H new ATOM 0 HG21 ILE A 22 14.230 23.242 20.755 1.00 0.00 H new ATOM 0 HG22 ILE A 22 13.601 23.089 22.413 1.00 0.00 H new ATOM 0 HG23 ILE A 22 13.357 24.600 21.506 1.00 0.00 H new ATOM 0 HD11 ILE A 22 16.934 25.233 19.223 1.00 0.00 H new ATOM 0 HD12 ILE A 22 17.167 23.720 20.130 1.00 0.00 H new ATOM 0 HD13 ILE A 22 15.579 24.097 19.422 1.00 0.00 H new ATOM 334 N GLY A 23 13.524 24.860 25.402 1.00 0.00 N ATOM 335 CA GLY A 23 12.671 24.277 26.450 1.00 0.00 C ATOM 336 C GLY A 23 13.403 23.865 27.736 1.00 0.00 C ATOM 337 O GLY A 23 13.025 24.270 28.832 1.00 0.00 O ATOM 0 H GLY A 23 13.355 25.860 25.290 1.00 0.00 H new ATOM 0 HA2 GLY A 23 11.896 24.998 26.708 1.00 0.00 H new ATOM 0 HA3 GLY A 23 12.168 23.401 26.041 1.00 0.00 H new ATOM 341 N GLU A 24 14.481 23.097 27.597 1.00 0.00 N ATOM 342 CA GLU A 24 15.306 22.552 28.684 1.00 0.00 C ATOM 343 C GLU A 24 16.754 22.254 28.251 1.00 0.00 C ATOM 344 O GLU A 24 17.657 22.255 29.088 1.00 0.00 O ATOM 345 CB GLU A 24 14.649 21.266 29.230 1.00 0.00 C ATOM 346 CG GLU A 24 14.537 20.145 28.180 1.00 0.00 C ATOM 347 CD GLU A 24 13.949 18.847 28.744 1.00 0.00 C ATOM 348 OE1 GLU A 24 12.953 18.340 28.181 1.00 0.00 O ATOM 349 OE2 GLU A 24 14.488 18.300 29.740 1.00 0.00 O1- ATOM 0 H GLU A 24 14.824 22.821 26.677 1.00 0.00 H new ATOM 0 HA GLU A 24 15.361 23.315 29.461 1.00 0.00 H new ATOM 0 HB2 GLU A 24 15.229 20.903 30.079 1.00 0.00 H new ATOM 0 HB3 GLU A 24 13.653 21.505 29.603 1.00 0.00 H new ATOM 0 HG2 GLU A 24 13.914 20.490 27.355 1.00 0.00 H new ATOM 0 HG3 GLU A 24 15.526 19.940 27.769 1.00 0.00 H new ATOM 356 N GLU A 25 17.014 21.994 26.964 1.00 0.00 N ATOM 357 CA GLU A 25 18.337 21.626 26.446 1.00 0.00 C ATOM 358 C GLU A 25 18.780 22.622 25.371 1.00 0.00 C ATOM 359 O GLU A 25 18.089 22.826 24.368 1.00 0.00 O ATOM 360 CB GLU A 25 18.350 20.193 25.900 1.00 0.00 C ATOM 361 CG GLU A 25 18.433 19.144 27.016 1.00 0.00 C ATOM 362 CD GLU A 25 18.617 17.723 26.468 1.00 0.00 C ATOM 363 OE1 GLU A 25 17.850 17.286 25.575 1.00 0.00 O ATOM 364 OE2 GLU A 25 19.536 17.011 26.965 1.00 0.00 O1- ATOM 0 H GLU A 25 16.297 22.034 26.240 1.00 0.00 H new ATOM 0 HA GLU A 25 19.045 21.665 27.274 1.00 0.00 H new ATOM 0 HB2 GLU A 25 17.449 20.023 25.311 1.00 0.00 H new ATOM 0 HB3 GLU A 25 19.198 20.071 25.226 1.00 0.00 H new ATOM 0 HG2 GLU A 25 19.265 19.386 27.678 1.00 0.00 H new ATOM 0 HG3 GLU A 25 17.525 19.184 27.617 1.00 0.00 H new ATOM 371 N CYS A 26 19.946 23.237 25.571 1.00 0.00 N ATOM 372 CA CYS A 26 20.522 24.184 24.623 1.00 0.00 C ATOM 373 C CYS A 26 21.233 23.471 23.466 1.00 0.00 C ATOM 374 O CYS A 26 22.043 22.565 23.683 1.00 0.00 O ATOM 375 CB CYS A 26 21.426 25.163 25.377 1.00 0.00 C ATOM 376 SG CYS A 26 22.183 26.440 24.344 1.00 0.00 S ATOM 0 H CYS A 26 20.519 23.089 26.402 1.00 0.00 H new ATOM 0 HA CYS A 26 19.724 24.759 24.153 1.00 0.00 H new ATOM 0 HB2 CYS A 26 20.842 25.647 26.160 1.00 0.00 H new ATOM 0 HB3 CYS A 26 22.217 24.599 25.872 1.00 0.00 H new ATOM 381 N LYS A 27 20.930 23.891 22.236 1.00 0.00 N ATOM 382 CA LYS A 27 21.511 23.393 20.982 1.00 0.00 C ATOM 383 C LYS A 27 22.318 24.498 20.309 1.00 0.00 C ATOM 384 O LYS A 27 21.899 25.655 20.340 1.00 0.00 O ATOM 385 CB LYS A 27 20.362 22.879 20.097 1.00 0.00 C ATOM 386 CG LYS A 27 20.826 22.456 18.694 1.00 0.00 C ATOM 387 CD LYS A 27 19.785 21.590 17.984 1.00 0.00 C ATOM 388 CE LYS A 27 18.535 22.373 17.576 1.00 0.00 C ATOM 389 NZ LYS A 27 17.552 21.473 16.936 1.00 0.00 N1+ ATOM 0 H LYS A 27 20.239 24.624 22.077 1.00 0.00 H new ATOM 0 HA LYS A 27 22.202 22.570 21.166 1.00 0.00 H new ATOM 0 HB2 LYS A 27 19.885 22.030 20.587 1.00 0.00 H new ATOM 0 HB3 LYS A 27 19.606 23.659 20.004 1.00 0.00 H new ATOM 0 HG2 LYS A 27 21.028 23.344 18.096 1.00 0.00 H new ATOM 0 HG3 LYS A 27 21.763 21.905 18.773 1.00 0.00 H new ATOM 0 HD2 LYS A 27 20.235 21.145 17.096 1.00 0.00 H new ATOM 0 HD3 LYS A 27 19.495 20.769 18.640 1.00 0.00 H new ATOM 0 HE2 LYS A 27 18.090 22.844 18.453 1.00 0.00 H new ATOM 0 HE3 LYS A 27 18.807 23.173 16.888 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 16.709 22.017 16.664 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 17.975 21.043 16.089 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 17.280 20.724 17.605 1.00 0.00 H new ATOM 403 N CYS A 28 23.426 24.147 19.661 1.00 0.00 N ATOM 404 CA CYS A 28 24.230 25.079 18.876 1.00 0.00 C ATOM 405 C CYS A 28 24.376 24.613 17.414 1.00 0.00 C ATOM 406 O CYS A 28 24.374 23.415 17.131 1.00 0.00 O ATOM 407 CB CYS A 28 25.553 25.375 19.604 1.00 0.00 C ATOM 408 SG CYS A 28 26.612 23.949 19.919 1.00 0.00 S ATOM 0 H CYS A 28 23.795 23.196 19.667 1.00 0.00 H new ATOM 0 HA CYS A 28 23.714 26.036 18.796 1.00 0.00 H new ATOM 0 HB2 CYS A 28 26.116 26.099 19.015 1.00 0.00 H new ATOM 0 HB3 CYS A 28 25.323 25.850 20.557 1.00 0.00 H new ATOM 413 N VAL A 29 24.465 25.554 16.466 1.00 0.00 N ATOM 414 CA VAL A 29 24.392 25.289 15.010 1.00 0.00 C ATOM 415 C VAL A 29 25.354 26.180 14.201 1.00 0.00 C ATOM 416 O VAL A 29 25.642 27.297 14.639 1.00 0.00 O ATOM 417 CB VAL A 29 22.950 25.430 14.463 1.00 0.00 C ATOM 418 CG1 VAL A 29 21.938 24.556 15.214 1.00 0.00 C ATOM 419 CG2 VAL A 29 22.444 26.877 14.481 1.00 0.00 C ATOM 0 H VAL A 29 24.592 26.542 16.686 1.00 0.00 H new ATOM 0 HA VAL A 29 24.706 24.253 14.883 1.00 0.00 H new ATOM 0 HB VAL A 29 23.021 25.088 13.430 1.00 0.00 H new ATOM 0 HG11 VAL A 29 20.946 24.698 14.785 1.00 0.00 H new ATOM 0 HG12 VAL A 29 22.225 23.508 15.125 1.00 0.00 H new ATOM 0 HG13 VAL A 29 21.922 24.840 16.266 1.00 0.00 H new ATOM 0 HG21 VAL A 29 21.429 26.912 14.086 1.00 0.00 H new ATOM 0 HG22 VAL A 29 22.449 27.251 15.505 1.00 0.00 H new ATOM 0 HG23 VAL A 29 23.095 27.498 13.865 1.00 0.00 H new ATOM 429 N PRO A 30 25.866 25.737 13.034 1.00 0.00 N ATOM 430 CA PRO A 30 26.807 26.517 12.223 1.00 0.00 C ATOM 431 C PRO A 30 26.286 27.899 11.787 1.00 0.00 C ATOM 432 O PRO A 30 25.078 28.107 11.626 1.00 0.00 O ATOM 433 CB PRO A 30 27.117 25.648 11.000 1.00 0.00 C ATOM 434 CG PRO A 30 26.881 24.226 11.494 1.00 0.00 C ATOM 435 CD PRO A 30 25.721 24.398 12.471 1.00 0.00 C ATOM 0 HA PRO A 30 27.688 26.746 12.822 1.00 0.00 H new ATOM 0 HB2 PRO A 30 26.466 25.893 10.160 1.00 0.00 H new ATOM 0 HB3 PRO A 30 28.143 25.788 10.660 1.00 0.00 H new ATOM 0 HG2 PRO A 30 26.626 23.551 10.677 1.00 0.00 H new ATOM 0 HG3 PRO A 30 27.764 23.815 11.983 1.00 0.00 H new ATOM 0 HD2 PRO A 30 24.763 24.290 11.962 1.00 0.00 H new ATOM 0 HD3 PRO A 30 25.754 23.640 13.253 1.00 0.00 H new ATOM 443 N TYR A 31 27.208 28.838 11.551 1.00 0.00 N ATOM 444 CA TYR A 31 26.927 30.192 11.042 1.00 0.00 C ATOM 445 C TYR A 31 26.330 30.157 9.627 1.00 0.00 C ATOM 446 O TYR A 31 25.167 30.588 9.431 1.00 0.00 O ATOM 447 CB TYR A 31 28.219 31.042 11.097 1.00 0.00 C ATOM 448 CG TYR A 31 28.963 31.158 12.426 1.00 0.00 C ATOM 449 CD1 TYR A 31 28.320 30.926 13.651 1.00 0.00 C ATOM 450 CD2 TYR A 31 30.329 31.518 12.426 1.00 0.00 C ATOM 451 CE1 TYR A 31 29.033 31.028 14.865 1.00 0.00 C ATOM 452 CE2 TYR A 31 31.049 31.612 13.633 1.00 0.00 C ATOM 453 CZ TYR A 31 30.403 31.353 14.862 1.00 0.00 C ATOM 454 OH TYR A 31 31.083 31.394 16.043 1.00 0.00 O ATOM 455 OXT TYR A 31 27.022 29.678 8.696 1.00 0.00 O1- ATOM 0 H TYR A 31 28.202 28.676 11.713 1.00 0.00 H new ATOM 0 HA TYR A 31 26.175 30.656 11.680 1.00 0.00 H new ATOM 0 HB2 TYR A 31 28.914 30.635 10.363 1.00 0.00 H new ATOM 0 HB3 TYR A 31 27.966 32.051 10.771 1.00 0.00 H new ATOM 0 HD1 TYR A 31 27.272 30.667 13.665 1.00 0.00 H new ATOM 0 HD2 TYR A 31 30.827 31.723 11.490 1.00 0.00 H new ATOM 0 HE1 TYR A 31 28.524 30.856 15.802 1.00 0.00 H new ATOM 0 HE2 TYR A 31 32.095 31.882 13.619 1.00 0.00 H new ATOM 0 HH TYR A 31 32.019 31.632 15.874 1.00 0.00 H new TER 465 TYR A 31