USER MOD reduce.3.24.130724 H: found=0, std=0, add=235, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 235 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+ -159:sc= 0.149 (180deg=0.0368) USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot -42:sc= 1.3 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 16.564 19.464 24.346 1.00 0.00 N ATOM 2 CA ALA A 1 17.083 20.840 24.197 1.00 0.00 C ATOM 3 C ALA A 1 18.104 21.100 25.298 1.00 0.00 C ATOM 4 O ALA A 1 17.798 20.834 26.458 1.00 0.00 O ATOM 5 CB ALA A 1 15.949 21.873 24.212 1.00 0.00 C ATOM 0 H1 ALA A 1 16.160 19.146 23.442 1.00 0.00 H new ATOM 0 H2 ALA A 1 17.340 18.828 24.621 1.00 0.00 H new ATOM 0 H3 ALA A 1 15.827 19.448 25.080 1.00 0.00 H new ATOM 0 HA ALA A 1 17.572 20.941 23.228 1.00 0.00 H new ATOM 0 HB1 ALA A 1 16.367 22.874 24.100 1.00 0.00 H new ATOM 0 HB2 ALA A 1 15.263 21.672 23.389 1.00 0.00 H new ATOM 0 HB3 ALA A 1 15.410 21.808 25.157 1.00 0.00 H new ATOM 13 N PHE A 2 19.308 21.568 24.951 1.00 0.00 N ATOM 14 CA PHE A 2 20.467 21.649 25.858 1.00 0.00 C ATOM 15 C PHE A 2 21.397 22.852 25.584 1.00 0.00 C ATOM 16 O PHE A 2 22.619 22.756 25.727 1.00 0.00 O ATOM 17 CB PHE A 2 21.230 20.309 25.832 1.00 0.00 C ATOM 18 CG PHE A 2 20.388 19.081 26.136 1.00 0.00 C ATOM 19 CD1 PHE A 2 19.931 18.253 25.090 1.00 0.00 C ATOM 20 CD2 PHE A 2 20.029 18.784 27.464 1.00 0.00 C ATOM 21 CE1 PHE A 2 19.112 17.144 25.369 1.00 0.00 C ATOM 22 CE2 PHE A 2 19.206 17.675 27.744 1.00 0.00 C ATOM 23 CZ PHE A 2 18.748 16.857 26.696 1.00 0.00 C ATOM 0 H PHE A 2 19.512 21.909 24.012 1.00 0.00 H new ATOM 0 HA PHE A 2 20.082 21.829 26.862 1.00 0.00 H new ATOM 0 HB2 PHE A 2 21.682 20.186 24.848 1.00 0.00 H new ATOM 0 HB3 PHE A 2 22.045 20.359 26.554 1.00 0.00 H new ATOM 0 HD1 PHE A 2 20.211 18.471 24.070 1.00 0.00 H new ATOM 0 HD2 PHE A 2 20.385 19.408 28.271 1.00 0.00 H new ATOM 0 HE1 PHE A 2 18.763 16.514 24.564 1.00 0.00 H new ATOM 0 HE2 PHE A 2 18.927 17.453 28.764 1.00 0.00 H new ATOM 0 HZ PHE A 2 18.116 16.008 26.911 1.00 0.00 H new ATOM 33 N CYS A 3 20.842 23.991 25.166 1.00 0.00 N ATOM 34 CA CYS A 3 21.608 25.157 24.708 1.00 0.00 C ATOM 35 C CYS A 3 22.353 25.901 25.845 1.00 0.00 C ATOM 36 O CYS A 3 21.858 25.990 26.975 1.00 0.00 O ATOM 37 CB CYS A 3 20.655 26.072 23.932 1.00 0.00 C ATOM 38 SG CYS A 3 21.456 27.475 23.116 1.00 0.00 S ATOM 0 H CYS A 3 19.833 24.134 25.135 1.00 0.00 H new ATOM 0 HA CYS A 3 22.411 24.814 24.055 1.00 0.00 H new ATOM 0 HB2 CYS A 3 20.135 25.479 23.179 1.00 0.00 H new ATOM 0 HB3 CYS A 3 19.898 26.451 24.618 1.00 0.00 H new ATOM 43 N ASN A 4 23.533 26.473 25.557 1.00 0.00 N ATOM 44 CA ASN A 4 24.439 27.106 26.535 1.00 0.00 C ATOM 45 C ASN A 4 24.125 28.589 26.857 1.00 0.00 C ATOM 46 O ASN A 4 25.023 29.426 27.003 1.00 0.00 O ATOM 47 CB ASN A 4 25.905 26.872 26.112 1.00 0.00 C ATOM 48 CG ASN A 4 26.335 25.421 26.222 1.00 0.00 C ATOM 49 OD1 ASN A 4 26.653 24.757 25.242 1.00 0.00 O ATOM 50 ND2 ASN A 4 26.365 24.888 27.420 1.00 0.00 N ATOM 0 H ASN A 4 23.897 26.510 24.605 1.00 0.00 H new ATOM 0 HA ASN A 4 24.264 26.612 27.491 1.00 0.00 H new ATOM 0 HB2 ASN A 4 26.037 27.206 25.083 1.00 0.00 H new ATOM 0 HB3 ASN A 4 26.558 27.486 26.733 1.00 0.00 H new ATOM 0 HD21 ASN A 4 26.654 23.917 27.539 1.00 0.00 H new ATOM 0 HD22 ASN A 4 26.100 25.444 28.233 1.00 0.00 H new ATOM 57 N LEU A 5 22.837 28.930 26.966 1.00 0.00 N ATOM 58 CA LEU A 5 22.325 30.304 27.081 1.00 0.00 C ATOM 59 C LEU A 5 23.025 31.168 28.153 1.00 0.00 C ATOM 60 O LEU A 5 23.433 32.287 27.842 1.00 0.00 O ATOM 61 CB LEU A 5 20.794 30.216 27.272 1.00 0.00 C ATOM 62 CG LEU A 5 19.956 31.511 27.188 1.00 0.00 C ATOM 63 CD1 LEU A 5 19.958 32.313 28.491 1.00 0.00 C ATOM 64 CD2 LEU A 5 20.356 32.419 26.021 1.00 0.00 C ATOM 0 H LEU A 5 22.093 28.233 26.977 1.00 0.00 H new ATOM 0 HA LEU A 5 22.560 30.841 26.162 1.00 0.00 H new ATOM 0 HB2 LEU A 5 20.408 29.524 26.523 1.00 0.00 H new ATOM 0 HB3 LEU A 5 20.609 29.766 28.247 1.00 0.00 H new ATOM 0 HG LEU A 5 18.940 31.159 27.006 1.00 0.00 H new ATOM 0 HD11 LEU A 5 19.352 33.210 28.367 1.00 0.00 H new ATOM 0 HD12 LEU A 5 19.544 31.703 29.294 1.00 0.00 H new ATOM 0 HD13 LEU A 5 20.980 32.597 28.742 1.00 0.00 H new ATOM 0 HD21 LEU A 5 19.728 33.310 26.021 1.00 0.00 H new ATOM 0 HD22 LEU A 5 21.400 32.711 26.129 1.00 0.00 H new ATOM 0 HD23 LEU A 5 20.225 31.883 25.081 1.00 0.00 H new ATOM 76 N ARG A 6 23.229 30.677 29.386 1.00 0.00 N ATOM 77 CA ARG A 6 23.808 31.479 30.490 1.00 0.00 C ATOM 78 C ARG A 6 25.269 31.885 30.254 1.00 0.00 C ATOM 79 O ARG A 6 25.641 33.021 30.556 1.00 0.00 O ATOM 80 CB ARG A 6 23.610 30.773 31.848 1.00 0.00 C ATOM 81 CG ARG A 6 24.040 29.297 31.885 1.00 0.00 C ATOM 82 CD ARG A 6 23.910 28.680 33.282 1.00 0.00 C ATOM 83 NE ARG A 6 25.069 29.026 34.111 1.00 0.00 N ATOM 84 CZ ARG A 6 25.382 28.520 35.289 1.00 0.00 C ATOM 85 NH1 ARG A 6 24.624 27.675 35.923 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 26.492 28.845 35.871 1.00 0.00 N ATOM 0 H ARG A 6 23.001 29.719 29.651 1.00 0.00 H new ATOM 0 HA ARG A 6 23.254 32.418 30.514 1.00 0.00 H new ATOM 0 HB2 ARG A 6 24.170 31.318 32.608 1.00 0.00 H new ATOM 0 HB3 ARG A 6 22.557 30.835 32.122 1.00 0.00 H new ATOM 0 HG2 ARG A 6 23.432 28.727 31.182 1.00 0.00 H new ATOM 0 HG3 ARG A 6 25.074 29.215 31.551 1.00 0.00 H new ATOM 0 HD2 ARG A 6 22.997 29.036 33.759 1.00 0.00 H new ATOM 0 HD3 ARG A 6 23.826 27.596 33.200 1.00 0.00 H new ATOM 0 HE ARG A 6 25.701 29.734 33.737 1.00 0.00 H new ATOM 0 HH11 ARG A 6 23.741 27.374 35.511 1.00 0.00 H new ATOM 0 HH12 ARG A 6 24.913 27.314 36.832 1.00 0.00 H new ATOM 0 HH21 ARG A 6 27.133 29.497 35.419 1.00 0.00 H new ATOM 0 HH22 ARG A 6 26.725 28.449 36.781 1.00 0.00 H new ATOM 100 N ARG A 7 26.072 31.003 29.648 1.00 0.00 N ATOM 101 CA ARG A 7 27.465 31.281 29.246 1.00 0.00 C ATOM 102 C ARG A 7 27.529 32.177 28.009 1.00 0.00 C ATOM 103 O ARG A 7 28.380 33.065 27.928 1.00 0.00 O ATOM 104 CB ARG A 7 28.188 29.967 28.930 1.00 0.00 C ATOM 105 CG ARG A 7 28.257 28.958 30.084 1.00 0.00 C ATOM 106 CD ARG A 7 28.916 27.699 29.521 1.00 0.00 C ATOM 107 NE ARG A 7 28.925 26.576 30.466 1.00 0.00 N ATOM 108 CZ ARG A 7 29.108 25.314 30.131 1.00 0.00 C ATOM 109 NH1 ARG A 7 29.342 24.957 28.899 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 29.056 24.398 31.048 1.00 0.00 N ATOM 0 H ARG A 7 25.771 30.056 29.417 1.00 0.00 H new ATOM 0 HA ARG A 7 27.946 31.795 30.078 1.00 0.00 H new ATOM 0 HB2 ARG A 7 27.690 29.492 28.085 1.00 0.00 H new ATOM 0 HB3 ARG A 7 29.204 30.199 28.612 1.00 0.00 H new ATOM 0 HG2 ARG A 7 28.835 29.359 30.916 1.00 0.00 H new ATOM 0 HG3 ARG A 7 27.260 28.737 30.466 1.00 0.00 H new ATOM 0 HD2 ARG A 7 28.392 27.397 28.614 1.00 0.00 H new ATOM 0 HD3 ARG A 7 29.942 27.931 29.234 1.00 0.00 H new ATOM 0 HE ARG A 7 28.779 26.787 31.453 1.00 0.00 H new ATOM 0 HH11 ARG A 7 29.388 25.662 28.164 1.00 0.00 H new ATOM 0 HH12 ARG A 7 29.479 23.972 28.671 1.00 0.00 H new ATOM 0 HH21 ARG A 7 28.875 24.657 32.018 1.00 0.00 H new ATOM 0 HH22 ARG A 7 29.196 23.419 30.799 1.00 0.00 H new ATOM 124 N CYS A 8 26.606 31.958 27.071 1.00 0.00 N ATOM 125 CA CYS A 8 26.476 32.734 25.840 1.00 0.00 C ATOM 126 C CYS A 8 26.117 34.200 26.123 1.00 0.00 C ATOM 127 O CYS A 8 26.762 35.103 25.598 1.00 0.00 O ATOM 128 CB CYS A 8 25.418 32.049 24.978 1.00 0.00 C ATOM 129 SG CYS A 8 24.964 32.890 23.443 1.00 0.00 S ATOM 0 H CYS A 8 25.911 31.216 27.150 1.00 0.00 H new ATOM 0 HA CYS A 8 27.430 32.763 25.313 1.00 0.00 H new ATOM 0 HB2 CYS A 8 25.776 31.050 24.728 1.00 0.00 H new ATOM 0 HB3 CYS A 8 24.517 31.924 25.578 1.00 0.00 H new ATOM 134 N GLU A 9 25.164 34.451 27.023 1.00 0.00 N ATOM 135 CA GLU A 9 24.769 35.798 27.453 1.00 0.00 C ATOM 136 C GLU A 9 25.934 36.624 28.007 1.00 0.00 C ATOM 137 O GLU A 9 25.999 37.827 27.749 1.00 0.00 O ATOM 138 CB GLU A 9 23.678 35.673 28.528 1.00 0.00 C ATOM 139 CG GLU A 9 22.293 35.429 27.914 1.00 0.00 C ATOM 140 CD GLU A 9 21.566 36.750 27.653 1.00 0.00 C ATOM 141 OE1 GLU A 9 22.140 37.640 26.989 1.00 0.00 O ATOM 142 OE2 GLU A 9 20.425 36.910 28.152 1.00 0.00 O1- ATOM 0 H GLU A 9 24.634 33.711 27.483 1.00 0.00 H new ATOM 0 HA GLU A 9 24.402 36.325 26.572 1.00 0.00 H new ATOM 0 HB2 GLU A 9 23.925 34.853 29.202 1.00 0.00 H new ATOM 0 HB3 GLU A 9 23.654 36.583 29.128 1.00 0.00 H new ATOM 0 HG2 GLU A 9 22.398 34.877 26.980 1.00 0.00 H new ATOM 0 HG3 GLU A 9 21.698 34.809 28.585 1.00 0.00 H new ATOM 149 N LEU A 10 26.877 35.987 28.708 1.00 0.00 N ATOM 150 CA LEU A 10 28.098 36.581 29.238 1.00 0.00 C ATOM 151 C LEU A 10 29.089 36.908 28.101 1.00 0.00 C ATOM 152 O LEU A 10 29.777 37.930 28.155 1.00 0.00 O ATOM 153 CB LEU A 10 28.608 35.588 30.306 1.00 0.00 C ATOM 154 CG LEU A 10 30.107 35.585 30.595 1.00 0.00 C ATOM 155 CD1 LEU A 10 30.580 36.872 31.272 1.00 0.00 C ATOM 156 CD2 LEU A 10 30.474 34.410 31.504 1.00 0.00 C ATOM 0 H LEU A 10 26.801 34.994 28.930 1.00 0.00 H new ATOM 0 HA LEU A 10 27.942 37.551 29.711 1.00 0.00 H new ATOM 0 HB2 LEU A 10 28.084 35.797 31.239 1.00 0.00 H new ATOM 0 HB3 LEU A 10 28.321 34.583 29.997 1.00 0.00 H new ATOM 0 HG LEU A 10 30.601 35.499 29.627 1.00 0.00 H new ATOM 0 HD11 LEU A 10 31.653 36.814 31.454 1.00 0.00 H new ATOM 0 HD12 LEU A 10 30.367 37.723 30.625 1.00 0.00 H new ATOM 0 HD13 LEU A 10 30.058 36.997 32.220 1.00 0.00 H new ATOM 0 HD21 LEU A 10 31.546 34.423 31.700 1.00 0.00 H new ATOM 0 HD22 LEU A 10 29.932 34.495 32.446 1.00 0.00 H new ATOM 0 HD23 LEU A 10 30.206 33.474 31.015 1.00 0.00 H new ATOM 168 N SER A 11 29.139 36.104 27.032 1.00 0.00 N ATOM 169 CA SER A 11 29.927 36.442 25.839 1.00 0.00 C ATOM 170 C SER A 11 29.290 37.577 25.026 1.00 0.00 C ATOM 171 O SER A 11 29.989 38.517 24.647 1.00 0.00 O ATOM 172 CB SER A 11 30.183 35.206 24.976 1.00 0.00 C ATOM 173 OG SER A 11 31.189 35.514 24.030 1.00 0.00 O ATOM 0 H SER A 11 28.643 35.215 26.968 1.00 0.00 H new ATOM 0 HA SER A 11 30.892 36.810 26.186 1.00 0.00 H new ATOM 0 HB2 SER A 11 30.494 34.368 25.599 1.00 0.00 H new ATOM 0 HB3 SER A 11 29.267 34.903 24.469 1.00 0.00 H new ATOM 0 HG SER A 11 31.364 34.728 23.471 1.00 0.00 H new ATOM 179 N CYS A 12 27.965 37.590 24.852 1.00 0.00 N ATOM 180 CA CYS A 12 27.273 38.679 24.146 1.00 0.00 C ATOM 181 C CYS A 12 27.324 39.994 24.949 1.00 0.00 C ATOM 182 O CYS A 12 27.436 41.067 24.358 1.00 0.00 O ATOM 183 CB CYS A 12 25.840 38.275 23.772 1.00 0.00 C ATOM 184 SG CYS A 12 25.674 36.663 22.968 1.00 0.00 S ATOM 0 H CYS A 12 27.345 36.855 25.192 1.00 0.00 H new ATOM 0 HA CYS A 12 27.803 38.865 23.212 1.00 0.00 H new ATOM 0 HB2 CYS A 12 25.233 38.275 24.677 1.00 0.00 H new ATOM 0 HB3 CYS A 12 25.427 39.036 23.111 1.00 0.00 H new ATOM 189 N ARG A 13 27.377 39.930 26.289 1.00 0.00 N ATOM 190 CA ARG A 13 27.667 41.083 27.164 1.00 0.00 C ATOM 191 C ARG A 13 29.030 41.706 26.835 1.00 0.00 C ATOM 192 O ARG A 13 29.136 42.929 26.787 1.00 0.00 O ATOM 193 CB ARG A 13 27.589 40.626 28.631 1.00 0.00 C ATOM 194 CG ARG A 13 27.594 41.764 29.668 1.00 0.00 C ATOM 195 CD ARG A 13 27.680 41.208 31.101 1.00 0.00 C ATOM 196 NE ARG A 13 26.595 40.249 31.391 1.00 0.00 N ATOM 197 CZ ARG A 13 26.693 39.054 31.939 1.00 0.00 C ATOM 198 NH1 ARG A 13 27.765 38.634 32.539 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 25.681 38.243 31.866 1.00 0.00 N ATOM 0 H ARG A 13 27.218 39.065 26.805 1.00 0.00 H new ATOM 0 HA ARG A 13 26.924 41.862 26.994 1.00 0.00 H new ATOM 0 HB2 ARG A 13 26.682 40.037 28.765 1.00 0.00 H new ATOM 0 HB3 ARG A 13 28.431 39.965 28.835 1.00 0.00 H new ATOM 0 HG2 ARG A 13 28.439 42.427 29.481 1.00 0.00 H new ATOM 0 HG3 ARG A 13 26.689 42.362 29.560 1.00 0.00 H new ATOM 0 HD2 ARG A 13 28.643 40.718 31.242 1.00 0.00 H new ATOM 0 HD3 ARG A 13 27.634 42.032 31.813 1.00 0.00 H new ATOM 0 HE ARG A 13 25.654 40.548 31.136 1.00 0.00 H new ATOM 0 HH11 ARG A 13 28.584 39.239 32.603 1.00 0.00 H new ATOM 0 HH12 ARG A 13 27.788 37.699 32.947 1.00 0.00 H new ATOM 0 HH21 ARG A 13 24.827 38.534 31.390 1.00 0.00 H new ATOM 0 HH22 ARG A 13 25.740 37.315 32.285 1.00 0.00 H new ATOM 213 N SER A 14 30.037 40.892 26.491 1.00 0.00 N ATOM 214 CA SER A 14 31.363 41.390 26.062 1.00 0.00 C ATOM 215 C SER A 14 31.342 42.125 24.711 1.00 0.00 C ATOM 216 O SER A 14 32.266 42.883 24.408 1.00 0.00 O ATOM 217 CB SER A 14 32.412 40.266 26.050 1.00 0.00 C ATOM 218 OG SER A 14 32.391 39.519 24.844 1.00 0.00 O ATOM 0 H SER A 14 29.963 39.875 26.500 1.00 0.00 H new ATOM 0 HA SER A 14 31.648 42.130 26.810 1.00 0.00 H new ATOM 0 HB2 SER A 14 33.403 40.697 26.190 1.00 0.00 H new ATOM 0 HB3 SER A 14 32.233 39.597 26.892 1.00 0.00 H new ATOM 0 HG SER A 14 31.462 39.348 24.581 1.00 0.00 H new ATOM 224 N LEU A 15 30.281 41.923 23.924 1.00 0.00 N ATOM 225 CA LEU A 15 30.012 42.543 22.624 1.00 0.00 C ATOM 226 C LEU A 15 28.876 43.592 22.684 1.00 0.00 C ATOM 227 O LEU A 15 28.513 44.163 21.657 1.00 0.00 O ATOM 228 CB LEU A 15 29.693 41.411 21.622 1.00 0.00 C ATOM 229 CG LEU A 15 30.850 40.446 21.313 1.00 0.00 C ATOM 230 CD1 LEU A 15 30.311 39.183 20.643 1.00 0.00 C ATOM 231 CD2 LEU A 15 31.875 41.084 20.374 1.00 0.00 C ATOM 0 H LEU A 15 29.538 41.279 24.197 1.00 0.00 H new ATOM 0 HA LEU A 15 30.892 43.099 22.301 1.00 0.00 H new ATOM 0 HB2 LEU A 15 28.856 40.832 22.011 1.00 0.00 H new ATOM 0 HB3 LEU A 15 29.361 41.862 20.687 1.00 0.00 H new ATOM 0 HG LEU A 15 31.333 40.204 22.259 1.00 0.00 H new ATOM 0 HD11 LEU A 15 31.137 38.505 20.427 1.00 0.00 H new ATOM 0 HD12 LEU A 15 29.602 38.692 21.310 1.00 0.00 H new ATOM 0 HD13 LEU A 15 29.809 39.450 19.713 1.00 0.00 H new ATOM 0 HD21 LEU A 15 32.679 40.375 20.177 1.00 0.00 H new ATOM 0 HD22 LEU A 15 31.390 41.354 19.436 1.00 0.00 H new ATOM 0 HD23 LEU A 15 32.287 41.979 20.840 1.00 0.00 H new ATOM 243 N GLY A 16 28.291 43.856 23.859 1.00 0.00 N ATOM 244 CA GLY A 16 27.249 44.874 24.060 1.00 0.00 C ATOM 245 C GLY A 16 25.868 44.547 23.464 1.00 0.00 C ATOM 246 O GLY A 16 25.135 45.467 23.090 1.00 0.00 O ATOM 0 H GLY A 16 28.533 43.358 24.716 1.00 0.00 H new ATOM 0 HA2 GLY A 16 27.131 45.040 25.131 1.00 0.00 H new ATOM 0 HA3 GLY A 16 27.597 45.813 23.629 1.00 0.00 H new ATOM 250 N LEU A 17 25.499 43.265 23.339 1.00 0.00 N ATOM 251 CA LEU A 17 24.196 42.826 22.818 1.00 0.00 C ATOM 252 C LEU A 17 23.644 41.584 23.558 1.00 0.00 C ATOM 253 O LEU A 17 24.215 41.135 24.555 1.00 0.00 O ATOM 254 CB LEU A 17 24.279 42.692 21.281 1.00 0.00 C ATOM 255 CG LEU A 17 24.929 41.435 20.700 1.00 0.00 C ATOM 256 CD1 LEU A 17 24.785 41.426 19.177 1.00 0.00 C ATOM 257 CD2 LEU A 17 26.412 41.307 20.999 1.00 0.00 C ATOM 0 H LEU A 17 26.108 42.490 23.602 1.00 0.00 H new ATOM 0 HA LEU A 17 23.444 43.587 23.027 1.00 0.00 H new ATOM 0 HB2 LEU A 17 23.265 42.756 20.886 1.00 0.00 H new ATOM 0 HB3 LEU A 17 24.824 43.555 20.900 1.00 0.00 H new ATOM 0 HG LEU A 17 24.409 40.604 21.176 1.00 0.00 H new ATOM 0 HD11 LEU A 17 25.251 40.527 18.773 1.00 0.00 H new ATOM 0 HD12 LEU A 17 23.728 41.438 18.911 1.00 0.00 H new ATOM 0 HD13 LEU A 17 25.274 42.307 18.760 1.00 0.00 H new ATOM 0 HD21 LEU A 17 26.795 40.390 20.552 1.00 0.00 H new ATOM 0 HD22 LEU A 17 26.942 42.163 20.582 1.00 0.00 H new ATOM 0 HD23 LEU A 17 26.564 41.276 22.078 1.00 0.00 H new ATOM 269 N LEU A 18 22.480 41.082 23.138 1.00 0.00 N ATOM 270 CA LEU A 18 21.747 39.997 23.808 1.00 0.00 C ATOM 271 C LEU A 18 22.179 38.609 23.303 1.00 0.00 C ATOM 272 O LEU A 18 22.509 38.463 22.127 1.00 0.00 O ATOM 273 CB LEU A 18 20.235 40.169 23.558 1.00 0.00 C ATOM 274 CG LEU A 18 19.644 41.571 23.786 1.00 0.00 C ATOM 275 CD1 LEU A 18 18.154 41.564 23.451 1.00 0.00 C ATOM 276 CD2 LEU A 18 19.805 42.034 25.231 1.00 0.00 C ATOM 0 H LEU A 18 22.007 41.425 22.302 1.00 0.00 H new ATOM 0 HA LEU A 18 21.974 40.056 24.873 1.00 0.00 H new ATOM 0 HB2 LEU A 18 20.027 39.877 22.529 1.00 0.00 H new ATOM 0 HB3 LEU A 18 19.703 39.469 24.202 1.00 0.00 H new ATOM 0 HG LEU A 18 20.188 42.257 23.137 1.00 0.00 H new ATOM 0 HD11 LEU A 18 17.740 42.559 23.614 1.00 0.00 H new ATOM 0 HD12 LEU A 18 18.017 41.280 22.408 1.00 0.00 H new ATOM 0 HD13 LEU A 18 17.640 40.848 24.092 1.00 0.00 H new ATOM 0 HD21 LEU A 18 19.373 43.028 25.345 1.00 0.00 H new ATOM 0 HD22 LEU A 18 19.293 41.338 25.895 1.00 0.00 H new ATOM 0 HD23 LEU A 18 20.864 42.067 25.487 1.00 0.00 H new ATOM 288 N GLY A 19 22.134 37.578 24.148 1.00 0.00 N ATOM 289 CA GLY A 19 22.276 36.174 23.735 1.00 0.00 C ATOM 290 C GLY A 19 20.918 35.520 23.446 1.00 0.00 C ATOM 291 O GLY A 19 19.952 35.792 24.168 1.00 0.00 O ATOM 0 H GLY A 19 21.996 37.692 25.152 1.00 0.00 H new ATOM 0 HA2 GLY A 19 22.902 36.120 22.844 1.00 0.00 H new ATOM 0 HA3 GLY A 19 22.788 35.616 24.519 1.00 0.00 H new ATOM 295 N LYS A 20 20.831 34.674 22.408 1.00 0.00 N ATOM 296 CA LYS A 20 19.609 33.936 22.035 1.00 0.00 C ATOM 297 C LYS A 20 19.905 32.569 21.393 1.00 0.00 C ATOM 298 O LYS A 20 20.674 32.474 20.434 1.00 0.00 O ATOM 299 CB LYS A 20 18.744 34.822 21.116 1.00 0.00 C ATOM 300 CG LYS A 20 17.302 34.298 21.000 1.00 0.00 C ATOM 301 CD LYS A 20 16.420 35.149 20.078 1.00 0.00 C ATOM 302 CE LYS A 20 16.873 35.037 18.621 1.00 0.00 C ATOM 303 NZ LYS A 20 15.947 35.732 17.703 1.00 0.00 N1+ ATOM 0 H LYS A 20 21.620 34.479 21.792 1.00 0.00 H new ATOM 0 HA LYS A 20 19.057 33.712 22.948 1.00 0.00 H new ATOM 0 HB2 LYS A 20 18.729 35.841 21.504 1.00 0.00 H new ATOM 0 HB3 LYS A 20 19.195 34.865 20.125 1.00 0.00 H new ATOM 0 HG2 LYS A 20 17.324 33.274 20.627 1.00 0.00 H new ATOM 0 HG3 LYS A 20 16.853 34.266 21.993 1.00 0.00 H new ATOM 0 HD2 LYS A 20 15.382 34.827 20.165 1.00 0.00 H new ATOM 0 HD3 LYS A 20 16.458 36.191 20.394 1.00 0.00 H new ATOM 0 HE2 LYS A 20 17.872 35.460 18.518 1.00 0.00 H new ATOM 0 HE3 LYS A 20 16.941 33.986 18.341 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 16.288 35.633 16.725 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 14.999 35.312 17.783 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 15.901 36.740 17.954 1.00 0.00 H new ATOM 317 N CYS A 21 19.260 31.515 21.886 1.00 0.00 N ATOM 318 CA CYS A 21 19.339 30.149 21.353 1.00 0.00 C ATOM 319 C CYS A 21 18.368 29.921 20.185 1.00 0.00 C ATOM 320 O CYS A 21 17.156 30.004 20.384 1.00 0.00 O ATOM 321 CB CYS A 21 19.042 29.171 22.493 1.00 0.00 C ATOM 322 SG CYS A 21 20.357 29.069 23.728 1.00 0.00 S ATOM 0 H CYS A 21 18.645 31.586 22.696 1.00 0.00 H new ATOM 0 HA CYS A 21 20.342 29.986 20.958 1.00 0.00 H new ATOM 0 HB2 CYS A 21 18.117 29.471 22.985 1.00 0.00 H new ATOM 0 HB3 CYS A 21 18.873 28.179 22.074 1.00 0.00 H new ATOM 327 N ILE A 22 18.896 29.593 18.997 1.00 0.00 N ATOM 328 CA ILE A 22 18.139 29.250 17.778 1.00 0.00 C ATOM 329 C ILE A 22 18.927 28.218 16.947 1.00 0.00 C ATOM 330 O ILE A 22 20.070 28.470 16.550 1.00 0.00 O ATOM 331 CB ILE A 22 17.843 30.501 16.908 1.00 0.00 C ATOM 332 CG1 ILE A 22 17.003 31.602 17.590 1.00 0.00 C ATOM 333 CG2 ILE A 22 17.174 30.121 15.576 1.00 0.00 C ATOM 334 CD1 ILE A 22 15.537 31.252 17.884 1.00 0.00 C ATOM 0 H ILE A 22 19.905 29.557 18.850 1.00 0.00 H new ATOM 0 HA ILE A 22 17.184 28.827 18.091 1.00 0.00 H new ATOM 0 HB ILE A 22 18.832 30.927 16.737 1.00 0.00 H new ATOM 0 HG12 ILE A 22 17.487 31.869 18.530 1.00 0.00 H new ATOM 0 HG13 ILE A 22 17.023 32.490 16.958 1.00 0.00 H new ATOM 0 HG21 ILE A 22 16.982 31.023 14.995 1.00 0.00 H new ATOM 0 HG22 ILE A 22 17.833 29.460 15.013 1.00 0.00 H new ATOM 0 HG23 ILE A 22 16.232 29.610 15.775 1.00 0.00 H new ATOM 0 HD11 ILE A 22 15.049 32.101 18.363 1.00 0.00 H new ATOM 0 HD12 ILE A 22 15.025 31.018 16.951 1.00 0.00 H new ATOM 0 HD13 ILE A 22 15.495 30.388 18.547 1.00 0.00 H new ATOM 346 N GLY A 23 18.309 27.080 16.625 1.00 0.00 N ATOM 347 CA GLY A 23 18.904 26.044 15.767 1.00 0.00 C ATOM 348 C GLY A 23 19.987 25.209 16.462 1.00 0.00 C ATOM 349 O GLY A 23 21.066 25.010 15.899 1.00 0.00 O ATOM 0 H GLY A 23 17.372 26.846 16.954 1.00 0.00 H new ATOM 0 HA2 GLY A 23 18.115 25.379 15.417 1.00 0.00 H new ATOM 0 HA3 GLY A 23 19.335 26.519 14.886 1.00 0.00 H new ATOM 353 N GLU A 24 19.709 24.732 17.678 1.00 0.00 N ATOM 354 CA GLU A 24 20.578 23.891 18.531 1.00 0.00 C ATOM 355 C GLU A 24 21.879 24.546 19.047 1.00 0.00 C ATOM 356 O GLU A 24 22.675 23.882 19.720 1.00 0.00 O ATOM 357 CB GLU A 24 20.839 22.515 17.877 1.00 0.00 C ATOM 358 CG GLU A 24 19.579 21.661 17.687 1.00 0.00 C ATOM 359 CD GLU A 24 19.197 20.909 18.967 1.00 0.00 C ATOM 360 OE1 GLU A 24 19.222 19.657 18.948 1.00 0.00 O ATOM 361 OE2 GLU A 24 18.831 21.542 19.985 1.00 0.00 O1- ATOM 0 H GLU A 24 18.816 24.931 18.129 1.00 0.00 H new ATOM 0 HA GLU A 24 19.998 23.751 19.443 1.00 0.00 H new ATOM 0 HB2 GLU A 24 21.309 22.670 16.906 1.00 0.00 H new ATOM 0 HB3 GLU A 24 21.550 21.962 18.491 1.00 0.00 H new ATOM 0 HG2 GLU A 24 18.751 22.300 17.381 1.00 0.00 H new ATOM 0 HG3 GLU A 24 19.744 20.945 16.882 1.00 0.00 H new ATOM 368 N GLU A 25 22.078 25.848 18.815 1.00 0.00 N ATOM 369 CA GLU A 25 23.201 26.623 19.361 1.00 0.00 C ATOM 370 C GLU A 25 22.830 28.077 19.673 1.00 0.00 C ATOM 371 O GLU A 25 21.962 28.678 19.032 1.00 0.00 O ATOM 372 CB GLU A 25 24.433 26.548 18.431 1.00 0.00 C ATOM 373 CG GLU A 25 24.279 27.320 17.112 1.00 0.00 C ATOM 374 CD GLU A 25 25.442 27.029 16.157 1.00 0.00 C ATOM 375 OE1 GLU A 25 26.570 27.531 16.394 1.00 0.00 O ATOM 376 OE2 GLU A 25 25.211 26.347 15.127 1.00 0.00 O1- ATOM 0 H GLU A 25 21.453 26.404 18.232 1.00 0.00 H new ATOM 0 HA GLU A 25 23.460 26.161 20.314 1.00 0.00 H new ATOM 0 HB2 GLU A 25 25.301 26.935 18.965 1.00 0.00 H new ATOM 0 HB3 GLU A 25 24.639 25.502 18.204 1.00 0.00 H new ATOM 0 HG2 GLU A 25 23.338 27.046 16.636 1.00 0.00 H new ATOM 0 HG3 GLU A 25 24.233 28.389 17.317 1.00 0.00 H new ATOM 383 N CYS A 26 23.516 28.667 20.652 1.00 0.00 N ATOM 384 CA CYS A 26 23.381 30.086 20.956 1.00 0.00 C ATOM 385 C CYS A 26 24.190 30.971 19.997 1.00 0.00 C ATOM 386 O CYS A 26 25.320 30.632 19.617 1.00 0.00 O ATOM 387 CB CYS A 26 23.732 30.338 22.421 1.00 0.00 C ATOM 388 SG CYS A 26 23.210 31.966 23.023 1.00 0.00 S ATOM 0 H CYS A 26 24.177 28.175 21.253 1.00 0.00 H new ATOM 0 HA CYS A 26 22.340 30.371 20.802 1.00 0.00 H new ATOM 0 HB2 CYS A 26 23.267 29.567 23.035 1.00 0.00 H new ATOM 0 HB3 CYS A 26 24.810 30.241 22.549 1.00 0.00 H new ATOM 393 N LYS A 27 23.603 32.121 19.648 1.00 0.00 N ATOM 394 CA LYS A 27 24.226 33.247 18.935 1.00 0.00 C ATOM 395 C LYS A 27 23.738 34.569 19.533 1.00 0.00 C ATOM 396 O LYS A 27 22.710 34.597 20.212 1.00 0.00 O ATOM 397 CB LYS A 27 23.922 33.205 17.426 1.00 0.00 C ATOM 398 CG LYS A 27 24.577 32.026 16.695 1.00 0.00 C ATOM 399 CD LYS A 27 24.353 32.147 15.183 1.00 0.00 C ATOM 400 CE LYS A 27 24.997 30.965 14.456 1.00 0.00 C ATOM 401 NZ LYS A 27 25.036 31.199 12.998 1.00 0.00 N1+ ATOM 0 H LYS A 27 22.624 32.304 19.867 1.00 0.00 H new ATOM 0 HA LYS A 27 25.306 33.165 19.055 1.00 0.00 H new ATOM 0 HB2 LYS A 27 22.843 33.154 17.284 1.00 0.00 H new ATOM 0 HB3 LYS A 27 24.260 34.136 16.971 1.00 0.00 H new ATOM 0 HG2 LYS A 27 25.645 32.004 16.911 1.00 0.00 H new ATOM 0 HG3 LYS A 27 24.159 31.087 17.058 1.00 0.00 H new ATOM 0 HD2 LYS A 27 23.285 32.177 14.968 1.00 0.00 H new ATOM 0 HD3 LYS A 27 24.778 33.082 14.819 1.00 0.00 H new ATOM 0 HE2 LYS A 27 26.009 30.811 14.830 1.00 0.00 H new ATOM 0 HE3 LYS A 27 24.437 30.054 14.667 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 25.477 30.383 12.527 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 24.067 31.323 12.640 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 25.591 32.056 12.799 1.00 0.00 H new ATOM 415 N CYS A 28 24.451 35.666 19.297 1.00 0.00 N ATOM 416 CA CYS A 28 24.030 36.981 19.789 1.00 0.00 C ATOM 417 C CYS A 28 23.082 37.707 18.805 1.00 0.00 C ATOM 418 O CYS A 28 23.121 37.471 17.589 1.00 0.00 O ATOM 419 CB CYS A 28 25.245 37.823 20.201 1.00 0.00 C ATOM 420 SG CYS A 28 26.531 36.967 21.154 1.00 0.00 S ATOM 0 H CYS A 28 25.323 35.674 18.769 1.00 0.00 H new ATOM 0 HA CYS A 28 23.434 36.827 20.688 1.00 0.00 H new ATOM 0 HB2 CYS A 28 25.701 38.229 19.298 1.00 0.00 H new ATOM 0 HB3 CYS A 28 24.891 38.670 20.788 1.00 0.00 H new ATOM 425 N VAL A 29 22.239 38.604 19.329 1.00 0.00 N ATOM 426 CA VAL A 29 21.266 39.434 18.589 1.00 0.00 C ATOM 427 C VAL A 29 21.210 40.870 19.148 1.00 0.00 C ATOM 428 O VAL A 29 21.397 41.048 20.356 1.00 0.00 O ATOM 429 CB VAL A 29 19.850 38.814 18.581 1.00 0.00 C ATOM 430 CG1 VAL A 29 19.820 37.467 17.852 1.00 0.00 C ATOM 431 CG2 VAL A 29 19.239 38.629 19.976 1.00 0.00 C ATOM 0 H VAL A 29 22.211 38.784 20.333 1.00 0.00 H new ATOM 0 HA VAL A 29 21.619 39.472 17.558 1.00 0.00 H new ATOM 0 HB VAL A 29 19.243 39.544 18.046 1.00 0.00 H new ATOM 0 HG11 VAL A 29 18.807 37.066 17.870 1.00 0.00 H new ATOM 0 HG12 VAL A 29 20.137 37.605 16.818 1.00 0.00 H new ATOM 0 HG13 VAL A 29 20.495 36.770 18.348 1.00 0.00 H new ATOM 0 HG21 VAL A 29 18.246 38.189 19.883 1.00 0.00 H new ATOM 0 HG22 VAL A 29 19.874 37.969 20.567 1.00 0.00 H new ATOM 0 HG23 VAL A 29 19.162 39.597 20.471 1.00 0.00 H new ATOM 441 N PRO A 30 20.980 41.912 18.318 1.00 0.00 N ATOM 442 CA PRO A 30 20.968 43.304 18.778 1.00 0.00 C ATOM 443 C PRO A 30 19.810 43.606 19.742 1.00 0.00 C ATOM 444 O PRO A 30 18.676 43.190 19.497 1.00 0.00 O ATOM 445 CB PRO A 30 20.874 44.170 17.513 1.00 0.00 C ATOM 446 CG PRO A 30 21.368 43.251 16.401 1.00 0.00 C ATOM 447 CD PRO A 30 20.877 41.883 16.865 1.00 0.00 C ATOM 0 HA PRO A 30 21.872 43.516 19.349 1.00 0.00 H new ATOM 0 HB2 PRO A 30 19.852 44.503 17.332 1.00 0.00 H new ATOM 0 HB3 PRO A 30 21.491 45.065 17.595 1.00 0.00 H new ATOM 0 HG2 PRO A 30 20.951 43.525 15.432 1.00 0.00 H new ATOM 0 HG3 PRO A 30 22.453 43.281 16.301 1.00 0.00 H new ATOM 0 HD2 PRO A 30 19.850 41.705 16.547 1.00 0.00 H new ATOM 0 HD3 PRO A 30 21.485 41.083 16.443 1.00 0.00 H new ATOM 455 N ALA A 31 20.075 44.391 20.792 1.00 0.00 N ATOM 456 CA ALA A 31 19.053 44.931 21.699 1.00 0.00 C ATOM 457 C ALA A 31 18.224 46.033 21.022 1.00 0.00 C ATOM 458 O ALA A 31 16.993 45.856 20.847 1.00 0.00 O ATOM 459 CB ALA A 31 19.743 45.425 22.981 1.00 0.00 C ATOM 460 OXT ALA A 31 18.820 47.065 20.636 1.00 0.00 O1- ATOM 0 H ALA A 31 21.023 44.675 21.041 1.00 0.00 H new ATOM 0 HA ALA A 31 18.345 44.145 21.961 1.00 0.00 H new ATOM 0 HB1 ALA A 31 18.996 45.829 23.664 1.00 0.00 H new ATOM 0 HB2 ALA A 31 20.260 44.593 23.460 1.00 0.00 H new ATOM 0 HB3 ALA A 31 20.463 46.204 22.730 1.00 0.00 H new TER 466 ALA A 31