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+ 135:sc= 0.0056 (180deg=0) 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 180:sc= 0.0726 USER MOD Single : A 20 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 28.184 23.350 19.983 1.00 0.00 N ATOM 2 CA ALA A 1 27.447 24.339 20.790 1.00 0.00 C ATOM 3 C ALA A 1 26.258 24.898 20.013 1.00 0.00 C ATOM 4 O ALA A 1 26.402 25.224 18.837 1.00 0.00 O ATOM 5 CB ALA A 1 28.376 25.480 21.232 1.00 0.00 C ATOM 0 H1 ALA A 1 29.205 23.528 20.064 1.00 0.00 H new ATOM 0 H2 ALA A 1 27.971 22.392 20.328 1.00 0.00 H new ATOM 0 H3 ALA A 1 27.896 23.431 18.987 1.00 0.00 H new ATOM 0 HA ALA A 1 27.070 23.833 21.679 1.00 0.00 H new ATOM 0 HB1 ALA A 1 27.812 26.199 21.826 1.00 0.00 H new ATOM 0 HB2 ALA A 1 29.191 25.074 21.831 1.00 0.00 H new ATOM 0 HB3 ALA A 1 28.785 25.978 20.353 1.00 0.00 H new ATOM 13 N PHE A 2 25.103 25.043 20.671 1.00 0.00 N ATOM 14 CA PHE A 2 23.876 25.661 20.124 1.00 0.00 C ATOM 15 C PHE A 2 23.095 26.436 21.207 1.00 0.00 C ATOM 16 O PHE A 2 22.989 25.982 22.356 1.00 0.00 O ATOM 17 CB PHE A 2 22.980 24.594 19.470 1.00 0.00 C ATOM 18 CG PHE A 2 23.641 23.889 18.311 1.00 0.00 C ATOM 19 CD1 PHE A 2 24.171 22.594 18.471 1.00 0.00 C ATOM 20 CD2 PHE A 2 23.758 24.529 17.067 1.00 0.00 C ATOM 21 CE1 PHE A 2 24.804 21.948 17.395 1.00 0.00 C ATOM 22 CE2 PHE A 2 24.384 23.875 15.986 1.00 0.00 C ATOM 23 CZ PHE A 2 24.905 22.584 16.147 1.00 0.00 C ATOM 0 H PHE A 2 24.986 24.724 21.633 1.00 0.00 H new ATOM 0 HA PHE A 2 24.180 26.379 19.362 1.00 0.00 H new ATOM 0 HB2 PHE A 2 22.697 23.857 20.221 1.00 0.00 H new ATOM 0 HB3 PHE A 2 22.060 25.065 19.123 1.00 0.00 H new ATOM 0 HD1 PHE A 2 24.091 22.095 19.425 1.00 0.00 H new ATOM 0 HD2 PHE A 2 23.367 25.527 16.937 1.00 0.00 H new ATOM 0 HE1 PHE A 2 25.215 20.958 17.529 1.00 0.00 H new ATOM 0 HE2 PHE A 2 24.462 24.371 15.030 1.00 0.00 H new ATOM 0 HZ PHE A 2 25.381 22.082 15.317 1.00 0.00 H new ATOM 33 N CYS A 3 22.557 27.605 20.849 1.00 0.00 N ATOM 34 CA CYS A 3 21.922 28.536 21.773 1.00 0.00 C ATOM 35 C CYS A 3 20.503 28.113 22.214 1.00 0.00 C ATOM 36 O CYS A 3 19.544 28.185 21.439 1.00 0.00 O ATOM 37 CB CYS A 3 21.894 29.924 21.122 1.00 0.00 C ATOM 38 SG CYS A 3 20.967 31.191 22.048 1.00 0.00 S ATOM 0 H CYS A 3 22.553 27.934 19.884 1.00 0.00 H new ATOM 0 HA CYS A 3 22.515 28.545 22.688 1.00 0.00 H new ATOM 0 HB2 CYS A 3 22.920 30.269 20.992 1.00 0.00 H new ATOM 0 HB3 CYS A 3 21.460 29.833 20.126 1.00 0.00 H new ATOM 43 N ASN A 4 20.362 27.747 23.494 1.00 0.00 N ATOM 44 CA ASN A 4 19.091 27.551 24.195 1.00 0.00 C ATOM 45 C ASN A 4 18.890 28.685 25.205 1.00 0.00 C ATOM 46 O ASN A 4 19.233 28.561 26.385 1.00 0.00 O ATOM 47 CB ASN A 4 19.058 26.150 24.815 1.00 0.00 C ATOM 48 CG ASN A 4 18.592 25.111 23.822 1.00 0.00 C ATOM 49 OD1 ASN A 4 19.365 24.436 23.164 1.00 0.00 O ATOM 50 ND2 ASN A 4 17.304 24.987 23.643 1.00 0.00 N ATOM 0 H ASN A 4 21.168 27.572 24.094 1.00 0.00 H new ATOM 0 HA ASN A 4 18.248 27.598 23.505 1.00 0.00 H new ATOM 0 HB2 ASN A 4 20.053 25.888 25.176 1.00 0.00 H new ATOM 0 HB3 ASN A 4 18.395 26.150 25.680 1.00 0.00 H new ATOM 0 HD21 ASN A 4 16.946 24.326 22.953 1.00 0.00 H new ATOM 0 HD22 ASN A 4 16.656 25.551 24.193 1.00 0.00 H new ATOM 57 N LEU A 5 18.405 29.834 24.724 1.00 0.00 N ATOM 58 CA LEU A 5 18.325 31.083 25.488 1.00 0.00 C ATOM 59 C LEU A 5 17.359 30.981 26.677 1.00 0.00 C ATOM 60 O LEU A 5 17.679 31.458 27.764 1.00 0.00 O ATOM 61 CB LEU A 5 17.963 32.221 24.509 1.00 0.00 C ATOM 62 CG LEU A 5 17.854 33.612 25.154 1.00 0.00 C ATOM 63 CD1 LEU A 5 19.167 34.069 25.792 1.00 0.00 C ATOM 64 CD2 LEU A 5 17.463 34.640 24.092 1.00 0.00 C ATOM 0 H LEU A 5 18.049 29.924 23.772 1.00 0.00 H new ATOM 0 HA LEU A 5 19.292 31.300 25.943 1.00 0.00 H new ATOM 0 HB2 LEU A 5 18.716 32.258 23.722 1.00 0.00 H new ATOM 0 HB3 LEU A 5 17.013 31.982 24.030 1.00 0.00 H new ATOM 0 HG LEU A 5 17.098 33.538 25.936 1.00 0.00 H new ATOM 0 HD11 LEU A 5 19.033 35.057 26.232 1.00 0.00 H new ATOM 0 HD12 LEU A 5 19.459 33.362 26.569 1.00 0.00 H new ATOM 0 HD13 LEU A 5 19.945 34.114 25.030 1.00 0.00 H new ATOM 0 HD21 LEU A 5 17.386 35.626 24.551 1.00 0.00 H new ATOM 0 HD22 LEU A 5 18.222 34.662 23.310 1.00 0.00 H new ATOM 0 HD23 LEU A 5 16.502 34.366 23.657 1.00 0.00 H new ATOM 76 N ARG A 6 16.206 30.320 26.508 1.00 0.00 N ATOM 77 CA ARG A 6 15.260 30.078 27.606 1.00 0.00 C ATOM 78 C ARG A 6 15.888 29.200 28.696 1.00 0.00 C ATOM 79 O ARG A 6 15.848 29.591 29.859 1.00 0.00 O ATOM 80 CB ARG A 6 13.939 29.514 27.046 1.00 0.00 C ATOM 81 CG ARG A 6 12.863 29.344 28.131 1.00 0.00 C ATOM 82 CD ARG A 6 11.492 28.970 27.554 1.00 0.00 C ATOM 83 NE ARG A 6 11.496 27.646 26.886 1.00 0.00 N ATOM 84 CZ ARG A 6 11.136 27.329 25.649 1.00 0.00 C ATOM 85 NH1 ARG A 6 10.871 28.205 24.719 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 11.013 26.083 25.297 1.00 0.00 N ATOM 0 H ARG A 6 15.904 29.940 25.611 1.00 0.00 H new ATOM 0 HA ARG A 6 15.020 31.023 28.094 1.00 0.00 H new ATOM 0 HB2 ARG A 6 13.564 30.180 26.269 1.00 0.00 H new ATOM 0 HB3 ARG A 6 14.130 28.550 26.575 1.00 0.00 H new ATOM 0 HG2 ARG A 6 13.180 28.572 28.833 1.00 0.00 H new ATOM 0 HG3 ARG A 6 12.774 30.272 28.696 1.00 0.00 H new ATOM 0 HD2 ARG A 6 10.753 28.966 28.356 1.00 0.00 H new ATOM 0 HD3 ARG A 6 11.183 29.732 26.839 1.00 0.00 H new ATOM 0 HE ARG A 6 11.822 26.868 27.459 1.00 0.00 H new ATOM 0 HH11 ARG A 6 10.936 29.202 24.924 1.00 0.00 H new ATOM 0 HH12 ARG A 6 10.599 27.893 23.787 1.00 0.00 H new ATOM 0 HH21 ARG A 6 11.194 25.342 25.974 1.00 0.00 H new ATOM 0 HH22 ARG A 6 10.736 25.847 24.344 1.00 0.00 H new ATOM 100 N ARG A 7 16.564 28.091 28.353 1.00 0.00 N ATOM 101 CA ARG A 7 17.254 27.260 29.367 1.00 0.00 C ATOM 102 C ARG A 7 18.351 28.033 30.103 1.00 0.00 C ATOM 103 O ARG A 7 18.504 27.866 31.313 1.00 0.00 O ATOM 104 CB ARG A 7 17.843 25.985 28.750 1.00 0.00 C ATOM 105 CG ARG A 7 16.784 25.089 28.096 1.00 0.00 C ATOM 106 CD ARG A 7 17.437 23.789 27.638 1.00 0.00 C ATOM 107 NE ARG A 7 16.591 23.032 26.693 1.00 0.00 N ATOM 108 CZ ARG A 7 16.993 21.969 26.021 1.00 0.00 C ATOM 109 NH1 ARG A 7 18.175 21.463 26.189 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 16.214 21.401 25.153 1.00 0.00 N ATOM 0 H ARG A 7 16.650 27.748 27.396 1.00 0.00 H new ATOM 0 HA ARG A 7 16.492 26.978 30.094 1.00 0.00 H new ATOM 0 HB2 ARG A 7 18.588 26.260 28.004 1.00 0.00 H new ATOM 0 HB3 ARG A 7 18.361 25.419 29.525 1.00 0.00 H new ATOM 0 HG2 ARG A 7 15.983 24.877 28.804 1.00 0.00 H new ATOM 0 HG3 ARG A 7 16.332 25.601 27.247 1.00 0.00 H new ATOM 0 HD2 ARG A 7 18.393 24.014 27.165 1.00 0.00 H new ATOM 0 HD3 ARG A 7 17.650 23.167 28.508 1.00 0.00 H new ATOM 0 HE ARG A 7 15.633 23.352 26.550 1.00 0.00 H new ATOM 0 HH11 ARG A 7 18.821 21.887 26.854 1.00 0.00 H new ATOM 0 HH12 ARG A 7 18.458 20.641 25.656 1.00 0.00 H new ATOM 0 HH21 ARG A 7 15.280 21.775 24.984 1.00 0.00 H new ATOM 0 HH22 ARG A 7 16.535 20.580 24.640 1.00 0.00 H new ATOM 124 N CYS A 8 19.064 28.914 29.396 1.00 0.00 N ATOM 125 CA CYS A 8 20.086 29.783 29.976 1.00 0.00 C ATOM 126 C CYS A 8 19.504 30.791 30.985 1.00 0.00 C ATOM 127 O CYS A 8 20.043 30.952 32.078 1.00 0.00 O ATOM 128 CB CYS A 8 20.841 30.477 28.835 1.00 0.00 C ATOM 129 SG CYS A 8 22.281 31.432 29.361 1.00 0.00 S ATOM 0 H CYS A 8 18.944 29.044 28.391 1.00 0.00 H new ATOM 0 HA CYS A 8 20.782 29.174 30.553 1.00 0.00 H new ATOM 0 HB2 CYS A 8 21.164 29.722 28.118 1.00 0.00 H new ATOM 0 HB3 CYS A 8 20.153 31.140 28.311 1.00 0.00 H new ATOM 134 N GLU A 9 18.358 31.410 30.683 1.00 0.00 N ATOM 135 CA GLU A 9 17.649 32.277 31.634 1.00 0.00 C ATOM 136 C GLU A 9 17.231 31.523 32.909 1.00 0.00 C ATOM 137 O GLU A 9 17.535 31.996 34.005 1.00 0.00 O ATOM 138 CB GLU A 9 16.440 32.941 30.951 1.00 0.00 C ATOM 139 CG GLU A 9 16.875 34.135 30.088 1.00 0.00 C ATOM 140 CD GLU A 9 15.703 35.018 29.639 1.00 0.00 C ATOM 141 OE1 GLU A 9 14.550 34.543 29.489 1.00 0.00 O ATOM 142 OE2 GLU A 9 15.934 36.225 29.392 1.00 0.00 O1- ATOM 0 H GLU A 9 17.896 31.326 29.777 1.00 0.00 H new ATOM 0 HA GLU A 9 18.341 33.058 31.950 1.00 0.00 H new ATOM 0 HB2 GLU A 9 15.923 32.209 30.330 1.00 0.00 H new ATOM 0 HB3 GLU A 9 15.730 33.275 31.708 1.00 0.00 H new ATOM 0 HG2 GLU A 9 17.584 34.742 30.651 1.00 0.00 H new ATOM 0 HG3 GLU A 9 17.401 33.766 29.208 1.00 0.00 H new ATOM 149 N LEU A 10 16.618 30.337 32.790 1.00 0.00 N ATOM 150 CA LEU A 10 16.210 29.493 33.935 1.00 0.00 C ATOM 151 C LEU A 10 17.413 29.029 34.778 1.00 0.00 C ATOM 152 O LEU A 10 17.326 28.901 36.002 1.00 0.00 O ATOM 153 CB LEU A 10 15.436 28.261 33.418 1.00 0.00 C ATOM 154 CG LEU A 10 14.212 28.569 32.541 1.00 0.00 C ATOM 155 CD1 LEU A 10 13.719 27.297 31.854 1.00 0.00 C ATOM 156 CD2 LEU A 10 13.049 29.179 33.314 1.00 0.00 C ATOM 0 H LEU A 10 16.386 29.926 31.886 1.00 0.00 H new ATOM 0 HA LEU A 10 15.573 30.099 34.579 1.00 0.00 H new ATOM 0 HB2 LEU A 10 16.122 27.636 32.847 1.00 0.00 H new ATOM 0 HB3 LEU A 10 15.108 27.673 34.276 1.00 0.00 H new ATOM 0 HG LEU A 10 14.549 29.305 31.811 1.00 0.00 H new ATOM 0 HD11 LEU A 10 12.852 27.530 31.236 1.00 0.00 H new ATOM 0 HD12 LEU A 10 14.513 26.891 31.227 1.00 0.00 H new ATOM 0 HD13 LEU A 10 13.440 26.561 32.608 1.00 0.00 H new ATOM 0 HD21 LEU A 10 12.220 29.370 32.633 1.00 0.00 H new ATOM 0 HD22 LEU A 10 12.727 28.487 34.092 1.00 0.00 H new ATOM 0 HD23 LEU A 10 13.367 30.116 33.771 1.00 0.00 H new ATOM 168 N SER A 11 18.541 28.788 34.110 1.00 0.00 N ATOM 169 CA SER A 11 19.828 28.410 34.717 1.00 0.00 C ATOM 170 C SER A 11 20.433 29.547 35.560 1.00 0.00 C ATOM 171 O SER A 11 20.666 29.375 36.763 1.00 0.00 O ATOM 172 CB SER A 11 20.790 27.953 33.612 1.00 0.00 C ATOM 173 OG SER A 11 22.061 27.609 34.118 1.00 0.00 O ATOM 0 H SER A 11 18.591 28.852 33.093 1.00 0.00 H new ATOM 0 HA SER A 11 19.656 27.585 35.408 1.00 0.00 H new ATOM 0 HB2 SER A 11 20.363 27.094 33.094 1.00 0.00 H new ATOM 0 HB3 SER A 11 20.898 28.749 32.875 1.00 0.00 H new ATOM 0 HG SER A 11 22.640 27.323 33.381 1.00 0.00 H new ATOM 179 N CYS A 12 20.609 30.738 34.971 1.00 0.00 N ATOM 180 CA CYS A 12 21.169 31.910 35.659 1.00 0.00 C ATOM 181 C CYS A 12 20.197 32.522 36.697 1.00 0.00 C ATOM 182 O CYS A 12 20.635 33.081 37.706 1.00 0.00 O ATOM 183 CB CYS A 12 21.583 32.947 34.609 1.00 0.00 C ATOM 184 SG CYS A 12 22.770 32.374 33.361 1.00 0.00 S ATOM 0 H CYS A 12 20.365 30.917 33.997 1.00 0.00 H new ATOM 0 HA CYS A 12 22.040 31.586 36.228 1.00 0.00 H new ATOM 0 HB2 CYS A 12 20.686 33.297 34.097 1.00 0.00 H new ATOM 0 HB3 CYS A 12 22.012 33.807 35.124 1.00 0.00 H new ATOM 189 N ARG A 13 18.876 32.345 36.526 1.00 0.00 N ATOM 190 CA ARG A 13 17.829 32.779 37.474 1.00 0.00 C ATOM 191 C ARG A 13 18.060 32.239 38.884 1.00 0.00 C ATOM 192 O ARG A 13 17.871 32.965 39.859 1.00 0.00 O ATOM 193 CB ARG A 13 16.462 32.359 36.888 1.00 0.00 C ATOM 194 CG ARG A 13 15.223 32.392 37.804 1.00 0.00 C ATOM 195 CD ARG A 13 15.052 31.205 38.776 1.00 0.00 C ATOM 196 NE ARG A 13 15.160 29.878 38.128 1.00 0.00 N ATOM 197 CZ ARG A 13 14.204 29.226 37.485 1.00 0.00 C ATOM 198 NH1 ARG A 13 13.040 29.755 37.249 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 14.396 28.010 37.064 1.00 0.00 N ATOM 0 H ARG A 13 18.493 31.883 35.701 1.00 0.00 H new ATOM 0 HA ARG A 13 17.858 33.863 37.589 1.00 0.00 H new ATOM 0 HB2 ARG A 13 16.258 33.002 36.032 1.00 0.00 H new ATOM 0 HB3 ARG A 13 16.564 31.343 36.506 1.00 0.00 H new ATOM 0 HG2 ARG A 13 15.257 33.310 38.390 1.00 0.00 H new ATOM 0 HG3 ARG A 13 14.335 32.448 37.174 1.00 0.00 H new ATOM 0 HD2 ARG A 13 15.806 31.278 39.559 1.00 0.00 H new ATOM 0 HD3 ARG A 13 14.079 31.283 39.262 1.00 0.00 H new ATOM 0 HE ARG A 13 16.068 29.417 38.183 1.00 0.00 H new ATOM 0 HH11 ARG A 13 12.838 30.704 37.563 1.00 0.00 H new ATOM 0 HH12 ARG A 13 12.329 29.221 36.750 1.00 0.00 H new ATOM 0 HH21 ARG A 13 15.291 27.549 37.228 1.00 0.00 H new ATOM 0 HH22 ARG A 13 13.652 27.518 36.570 1.00 0.00 H new ATOM 213 N SER A 14 18.524 30.998 39.001 1.00 0.00 N ATOM 214 CA SER A 14 18.818 30.350 40.287 1.00 0.00 C ATOM 215 C SER A 14 20.108 30.855 40.949 1.00 0.00 C ATOM 216 O SER A 14 20.317 30.632 42.143 1.00 0.00 O ATOM 217 CB SER A 14 18.854 28.837 40.080 1.00 0.00 C ATOM 218 OG SER A 14 17.617 28.449 39.508 1.00 0.00 O ATOM 0 H SER A 14 18.711 30.400 38.196 1.00 0.00 H new ATOM 0 HA SER A 14 18.021 30.615 40.982 1.00 0.00 H new ATOM 0 HB2 SER A 14 19.681 28.560 39.426 1.00 0.00 H new ATOM 0 HB3 SER A 14 19.013 28.325 41.029 1.00 0.00 H new ATOM 0 HG SER A 14 17.614 27.480 39.362 1.00 0.00 H new ATOM 224 N LEU A 15 20.949 31.583 40.204 1.00 0.00 N ATOM 225 CA LEU A 15 22.109 32.327 40.718 1.00 0.00 C ATOM 226 C LEU A 15 21.753 33.789 41.058 1.00 0.00 C ATOM 227 O LEU A 15 22.439 34.433 41.850 1.00 0.00 O ATOM 228 CB LEU A 15 23.253 32.268 39.684 1.00 0.00 C ATOM 229 CG LEU A 15 23.572 30.887 39.079 1.00 0.00 C ATOM 230 CD1 LEU A 15 24.747 31.007 38.109 1.00 0.00 C ATOM 231 CD2 LEU A 15 23.925 29.845 40.136 1.00 0.00 C ATOM 0 H LEU A 15 20.839 31.674 39.194 1.00 0.00 H new ATOM 0 HA LEU A 15 22.432 31.858 41.647 1.00 0.00 H new ATOM 0 HB2 LEU A 15 23.009 32.948 38.868 1.00 0.00 H new ATOM 0 HB3 LEU A 15 24.158 32.649 40.157 1.00 0.00 H new ATOM 0 HG LEU A 15 22.669 30.555 38.566 1.00 0.00 H new ATOM 0 HD11 LEU A 15 24.969 30.028 37.684 1.00 0.00 H new ATOM 0 HD12 LEU A 15 24.489 31.700 37.309 1.00 0.00 H new ATOM 0 HD13 LEU A 15 25.622 31.378 38.642 1.00 0.00 H new ATOM 0 HD21 LEU A 15 24.140 28.893 39.651 1.00 0.00 H new ATOM 0 HD22 LEU A 15 24.802 30.174 40.693 1.00 0.00 H new ATOM 0 HD23 LEU A 15 23.086 29.722 40.820 1.00 0.00 H new ATOM 243 N GLY A 16 20.661 34.318 40.492 1.00 0.00 N ATOM 244 CA GLY A 16 20.158 35.677 40.732 1.00 0.00 C ATOM 245 C GLY A 16 20.527 36.710 39.662 1.00 0.00 C ATOM 246 O GLY A 16 20.560 37.904 39.961 1.00 0.00 O ATOM 0 H GLY A 16 20.084 33.795 39.833 1.00 0.00 H new ATOM 0 HA2 GLY A 16 19.072 35.635 40.814 1.00 0.00 H new ATOM 0 HA3 GLY A 16 20.538 36.023 41.694 1.00 0.00 H new ATOM 250 N LEU A 17 20.806 36.285 38.426 1.00 0.00 N ATOM 251 CA LEU A 17 21.150 37.171 37.303 1.00 0.00 C ATOM 252 C LEU A 17 20.633 36.647 35.942 1.00 0.00 C ATOM 253 O LEU A 17 20.059 35.555 35.855 1.00 0.00 O ATOM 254 CB LEU A 17 22.656 37.524 37.351 1.00 0.00 C ATOM 255 CG LEU A 17 23.657 36.495 36.794 1.00 0.00 C ATOM 256 CD1 LEU A 17 25.085 37.023 36.945 1.00 0.00 C ATOM 257 CD2 LEU A 17 23.595 35.158 37.527 1.00 0.00 C ATOM 0 H LEU A 17 20.800 35.298 38.170 1.00 0.00 H new ATOM 0 HA LEU A 17 20.614 38.114 37.416 1.00 0.00 H new ATOM 0 HB2 LEU A 17 22.798 38.457 36.806 1.00 0.00 H new ATOM 0 HB3 LEU A 17 22.921 37.719 38.390 1.00 0.00 H new ATOM 0 HG LEU A 17 23.387 36.343 35.749 1.00 0.00 H new ATOM 0 HD11 LEU A 17 25.788 36.290 36.549 1.00 0.00 H new ATOM 0 HD12 LEU A 17 25.187 37.958 36.394 1.00 0.00 H new ATOM 0 HD13 LEU A 17 25.299 37.198 37.999 1.00 0.00 H new ATOM 0 HD21 LEU A 17 24.321 34.471 37.093 1.00 0.00 H new ATOM 0 HD22 LEU A 17 23.825 35.310 38.582 1.00 0.00 H new ATOM 0 HD23 LEU A 17 22.594 34.736 37.431 1.00 0.00 H new ATOM 269 N LEU A 18 20.780 37.449 34.883 1.00 0.00 N ATOM 270 CA LEU A 18 20.299 37.132 33.534 1.00 0.00 C ATOM 271 C LEU A 18 21.193 36.111 32.821 1.00 0.00 C ATOM 272 O LEU A 18 22.344 35.897 33.199 1.00 0.00 O ATOM 273 CB LEU A 18 20.192 38.417 32.701 1.00 0.00 C ATOM 274 CG LEU A 18 19.139 39.401 33.233 1.00 0.00 C ATOM 275 CD1 LEU A 18 19.368 40.766 32.598 1.00 0.00 C ATOM 276 CD2 LEU A 18 17.717 38.941 32.918 1.00 0.00 C ATOM 0 H LEU A 18 21.246 38.355 34.940 1.00 0.00 H new ATOM 0 HA LEU A 18 19.313 36.678 33.637 1.00 0.00 H new ATOM 0 HB2 LEU A 18 21.163 38.911 32.682 1.00 0.00 H new ATOM 0 HB3 LEU A 18 19.947 38.155 31.672 1.00 0.00 H new ATOM 0 HG LEU A 18 19.245 39.452 34.317 1.00 0.00 H new ATOM 0 HD11 LEU A 18 18.624 41.470 32.971 1.00 0.00 H new ATOM 0 HD12 LEU A 18 20.366 41.123 32.853 1.00 0.00 H new ATOM 0 HD13 LEU A 18 19.278 40.683 31.515 1.00 0.00 H new ATOM 0 HD21 LEU A 18 17.004 39.666 33.312 1.00 0.00 H new ATOM 0 HD22 LEU A 18 17.592 38.859 31.838 1.00 0.00 H new ATOM 0 HD23 LEU A 18 17.538 37.969 33.379 1.00 0.00 H new ATOM 288 N GLY A 19 20.654 35.503 31.760 1.00 0.00 N ATOM 289 CA GLY A 19 21.360 34.540 30.905 1.00 0.00 C ATOM 290 C GLY A 19 21.284 34.898 29.421 1.00 0.00 C ATOM 291 O GLY A 19 20.190 35.131 28.904 1.00 0.00 O ATOM 0 H GLY A 19 19.692 35.670 31.464 1.00 0.00 H new ATOM 0 HA2 GLY A 19 22.406 34.490 31.209 1.00 0.00 H new ATOM 0 HA3 GLY A 19 20.936 33.547 31.057 1.00 0.00 H new ATOM 295 N LYS A 20 22.443 34.948 28.754 1.00 0.00 N ATOM 296 CA LYS A 20 22.634 35.210 27.311 1.00 0.00 C ATOM 297 C LYS A 20 23.411 34.080 26.624 1.00 0.00 C ATOM 298 O LYS A 20 24.157 33.352 27.273 1.00 0.00 O ATOM 299 CB LYS A 20 23.406 36.532 27.121 1.00 0.00 C ATOM 300 CG LYS A 20 22.826 37.749 27.854 1.00 0.00 C ATOM 301 CD LYS A 20 21.411 38.129 27.407 1.00 0.00 C ATOM 302 CE LYS A 20 20.916 39.248 28.321 1.00 0.00 C ATOM 303 NZ LYS A 20 19.474 39.502 28.112 1.00 0.00 N1+ ATOM 0 H LYS A 20 23.332 34.798 29.232 1.00 0.00 H new ATOM 0 HA LYS A 20 21.646 35.274 26.856 1.00 0.00 H new ATOM 0 HB2 LYS A 20 24.433 36.384 27.456 1.00 0.00 H new ATOM 0 HB3 LYS A 20 23.448 36.758 26.055 1.00 0.00 H new ATOM 0 HG2 LYS A 20 22.815 37.544 28.925 1.00 0.00 H new ATOM 0 HG3 LYS A 20 23.486 38.602 27.699 1.00 0.00 H new ATOM 0 HD2 LYS A 20 21.414 38.458 26.368 1.00 0.00 H new ATOM 0 HD3 LYS A 20 20.747 37.266 27.466 1.00 0.00 H new ATOM 0 HE2 LYS A 20 21.095 38.978 29.362 1.00 0.00 H new ATOM 0 HE3 LYS A 20 21.482 40.159 28.126 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 19.161 40.266 28.744 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 19.310 39.781 27.124 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 18.935 38.637 28.321 1.00 0.00 H new ATOM 317 N CYS A 21 23.297 33.959 25.305 1.00 0.00 N ATOM 318 CA CYS A 21 24.153 33.095 24.492 1.00 0.00 C ATOM 319 C CYS A 21 25.365 33.885 23.964 1.00 0.00 C ATOM 320 O CYS A 21 25.194 34.926 23.326 1.00 0.00 O ATOM 321 CB CYS A 21 23.334 32.531 23.327 1.00 0.00 C ATOM 322 SG CYS A 21 21.991 31.410 23.793 1.00 0.00 S ATOM 0 H CYS A 21 22.598 34.465 24.761 1.00 0.00 H new ATOM 0 HA CYS A 21 24.525 32.273 25.104 1.00 0.00 H new ATOM 0 HB2 CYS A 21 22.911 33.364 22.766 1.00 0.00 H new ATOM 0 HB3 CYS A 21 24.008 32.002 22.653 1.00 0.00 H new ATOM 327 N ILE A 22 26.586 33.384 24.177 1.00 0.00 N ATOM 328 CA ILE A 22 27.829 33.987 23.661 1.00 0.00 C ATOM 329 C ILE A 22 28.671 32.876 23.031 1.00 0.00 C ATOM 330 O ILE A 22 29.124 31.968 23.731 1.00 0.00 O ATOM 331 CB ILE A 22 28.594 34.751 24.774 1.00 0.00 C ATOM 332 CG1 ILE A 22 27.728 35.893 25.363 1.00 0.00 C ATOM 333 CG2 ILE A 22 29.925 35.303 24.223 1.00 0.00 C ATOM 334 CD1 ILE A 22 28.408 36.720 26.463 1.00 0.00 C ATOM 0 H ILE A 22 26.746 32.536 24.720 1.00 0.00 H new ATOM 0 HA ILE A 22 27.596 34.733 22.901 1.00 0.00 H new ATOM 0 HB ILE A 22 28.814 34.051 25.580 1.00 0.00 H new ATOM 0 HG12 ILE A 22 27.436 36.562 24.554 1.00 0.00 H new ATOM 0 HG13 ILE A 22 26.811 35.463 25.767 1.00 0.00 H new ATOM 0 HG21 ILE A 22 30.452 35.837 25.013 1.00 0.00 H new ATOM 0 HG22 ILE A 22 30.542 34.478 23.868 1.00 0.00 H new ATOM 0 HG23 ILE A 22 29.722 35.985 23.397 1.00 0.00 H new ATOM 0 HD11 ILE A 22 27.724 37.494 26.812 1.00 0.00 H new ATOM 0 HD12 ILE A 22 28.674 36.069 27.296 1.00 0.00 H new ATOM 0 HD13 ILE A 22 29.309 37.186 26.064 1.00 0.00 H new ATOM 346 N GLY A 23 28.861 32.900 21.708 1.00 0.00 N ATOM 347 CA GLY A 23 29.466 31.775 20.978 1.00 0.00 C ATOM 348 C GLY A 23 28.646 30.488 21.123 1.00 0.00 C ATOM 349 O GLY A 23 29.208 29.406 21.266 1.00 0.00 O ATOM 0 H GLY A 23 28.604 33.690 21.116 1.00 0.00 H new ATOM 0 HA2 GLY A 23 29.553 32.033 19.922 1.00 0.00 H new ATOM 0 HA3 GLY A 23 30.477 31.604 21.348 1.00 0.00 H new ATOM 353 N GLU A 24 27.314 30.611 21.158 1.00 0.00 N ATOM 354 CA GLU A 24 26.340 29.521 21.316 1.00 0.00 C ATOM 355 C GLU A 24 26.428 28.700 22.623 1.00 0.00 C ATOM 356 O GLU A 24 25.753 27.678 22.767 1.00 0.00 O ATOM 357 CB GLU A 24 26.268 28.682 20.029 1.00 0.00 C ATOM 358 CG GLU A 24 25.741 29.495 18.836 1.00 0.00 C ATOM 359 CD GLU A 24 26.703 30.576 18.334 1.00 0.00 C ATOM 360 OE1 GLU A 24 27.799 30.234 17.832 1.00 0.00 O ATOM 361 OE2 GLU A 24 26.358 31.782 18.419 1.00 0.00 O1- ATOM 0 H GLU A 24 26.861 31.521 21.072 1.00 0.00 H new ATOM 0 HA GLU A 24 25.373 30.003 21.458 1.00 0.00 H new ATOM 0 HB2 GLU A 24 27.259 28.295 19.793 1.00 0.00 H new ATOM 0 HB3 GLU A 24 25.621 27.821 20.194 1.00 0.00 H new ATOM 0 HG2 GLU A 24 25.521 28.812 18.015 1.00 0.00 H new ATOM 0 HG3 GLU A 24 24.800 29.966 19.120 1.00 0.00 H new ATOM 368 N GLU A 25 27.217 29.156 23.597 1.00 0.00 N ATOM 369 CA GLU A 25 27.247 28.646 24.972 1.00 0.00 C ATOM 370 C GLU A 25 26.685 29.698 25.946 1.00 0.00 C ATOM 371 O GLU A 25 26.979 30.895 25.838 1.00 0.00 O ATOM 372 CB GLU A 25 28.675 28.226 25.386 1.00 0.00 C ATOM 373 CG GLU A 25 29.013 26.748 25.139 1.00 0.00 C ATOM 374 CD GLU A 25 28.223 25.824 26.077 1.00 0.00 C ATOM 375 OE1 GLU A 25 28.717 25.469 27.179 1.00 0.00 O ATOM 376 OE2 GLU A 25 27.060 25.506 25.740 1.00 0.00 O1- ATOM 0 H GLU A 25 27.877 29.919 23.446 1.00 0.00 H new ATOM 0 HA GLU A 25 26.616 27.758 25.015 1.00 0.00 H new ATOM 0 HB2 GLU A 25 29.391 28.843 24.843 1.00 0.00 H new ATOM 0 HB3 GLU A 25 28.808 28.442 26.446 1.00 0.00 H new ATOM 0 HG2 GLU A 25 28.791 26.492 24.103 1.00 0.00 H new ATOM 0 HG3 GLU A 25 30.081 26.589 25.285 1.00 0.00 H new ATOM 383 N CYS A 26 25.877 29.255 26.912 1.00 0.00 N ATOM 384 CA CYS A 26 25.219 30.104 27.905 1.00 0.00 C ATOM 385 C CYS A 26 26.214 30.834 28.826 1.00 0.00 C ATOM 386 O CYS A 26 27.098 30.221 29.431 1.00 0.00 O ATOM 387 CB CYS A 26 24.270 29.228 28.728 1.00 0.00 C ATOM 388 SG CYS A 26 23.511 30.028 30.169 1.00 0.00 S ATOM 0 H CYS A 26 25.657 28.266 27.027 1.00 0.00 H new ATOM 0 HA CYS A 26 24.670 30.885 27.379 1.00 0.00 H new ATOM 0 HB2 CYS A 26 23.475 28.871 28.073 1.00 0.00 H new ATOM 0 HB3 CYS A 26 24.819 28.351 29.070 1.00 0.00 H new ATOM 393 N ALA A 27 26.044 32.145 28.982 1.00 0.00 N ATOM 394 CA ALA A 27 26.809 33.013 29.872 1.00 0.00 C ATOM 395 C ALA A 27 25.862 33.845 30.752 1.00 0.00 C ATOM 396 O ALA A 27 24.911 34.462 30.264 1.00 0.00 O ATOM 397 CB ALA A 27 27.718 33.904 29.025 1.00 0.00 C ATOM 0 H ALA A 27 25.331 32.657 28.463 1.00 0.00 H new ATOM 0 HA ALA A 27 27.426 32.414 30.541 1.00 0.00 H new ATOM 0 HB1 ALA A 27 28.296 34.559 29.677 1.00 0.00 H new ATOM 0 HB2 ALA A 27 28.397 33.282 28.442 1.00 0.00 H new ATOM 0 HB3 ALA A 27 27.110 34.508 28.351 1.00 0.00 H new ATOM 403 N CYS A 28 26.113 33.856 32.063 1.00 0.00 N ATOM 404 CA CYS A 28 25.327 34.643 33.011 1.00 0.00 C ATOM 405 C CYS A 28 25.886 36.070 33.158 1.00 0.00 C ATOM 406 O CYS A 28 27.106 36.262 33.261 1.00 0.00 O ATOM 407 CB CYS A 28 25.226 33.920 34.360 1.00 0.00 C ATOM 408 SG CYS A 28 24.571 32.228 34.310 1.00 0.00 S ATOM 0 H CYS A 28 26.866 33.320 32.495 1.00 0.00 H new ATOM 0 HA CYS A 28 24.316 34.743 32.616 1.00 0.00 H new ATOM 0 HB2 CYS A 28 26.219 33.891 34.809 1.00 0.00 H new ATOM 0 HB3 CYS A 28 24.594 34.513 35.021 1.00 0.00 H new ATOM 413 N VAL A 29 24.993 37.065 33.173 1.00 0.00 N ATOM 414 CA VAL A 29 25.323 38.506 33.161 1.00 0.00 C ATOM 415 C VAL A 29 24.453 39.307 34.154 1.00 0.00 C ATOM 416 O VAL A 29 23.286 38.956 34.355 1.00 0.00 O ATOM 417 CB VAL A 29 25.228 39.117 31.744 1.00 0.00 C ATOM 418 CG1 VAL A 29 26.112 38.374 30.734 1.00 0.00 C ATOM 419 CG2 VAL A 29 23.799 39.170 31.190 1.00 0.00 C ATOM 0 H VAL A 29 23.988 36.891 33.194 1.00 0.00 H new ATOM 0 HA VAL A 29 26.361 38.580 33.486 1.00 0.00 H new ATOM 0 HB VAL A 29 25.584 40.140 31.869 1.00 0.00 H new ATOM 0 HG11 VAL A 29 26.013 38.838 29.753 1.00 0.00 H new ATOM 0 HG12 VAL A 29 27.152 38.424 31.055 1.00 0.00 H new ATOM 0 HG13 VAL A 29 25.800 37.331 30.675 1.00 0.00 H new ATOM 0 HG21 VAL A 29 23.811 39.610 30.193 1.00 0.00 H new ATOM 0 HG22 VAL A 29 23.392 38.160 31.136 1.00 0.00 H new ATOM 0 HG23 VAL A 29 23.176 39.777 31.847 1.00 0.00 H new ATOM 429 N PRO A 30 24.980 40.372 34.795 1.00 0.00 N ATOM 430 CA PRO A 30 24.216 41.192 35.738 1.00 0.00 C ATOM 431 C PRO A 30 23.018 41.899 35.098 1.00 0.00 C ATOM 432 O PRO A 30 23.101 42.309 33.936 1.00 0.00 O ATOM 433 CB PRO A 30 25.211 42.217 36.301 1.00 0.00 C ATOM 434 CG PRO A 30 26.574 41.575 36.076 1.00 0.00 C ATOM 435 CD PRO A 30 26.367 40.821 34.767 1.00 0.00 C ATOM 0 HA PRO A 30 23.785 40.558 36.512 1.00 0.00 H new ATOM 0 HB2 PRO A 30 25.131 43.174 35.786 1.00 0.00 H new ATOM 0 HB3 PRO A 30 25.030 42.408 37.359 1.00 0.00 H new ATOM 0 HG2 PRO A 30 27.366 42.320 35.995 1.00 0.00 H new ATOM 0 HG3 PRO A 30 26.848 40.906 36.892 1.00 0.00 H new ATOM 0 HD2 PRO A 30 26.554 41.466 33.908 1.00 0.00 H new ATOM 0 HD3 PRO A 30 27.052 39.977 34.687 1.00 0.00 H new ATOM 443 N TYR A 31 21.951 42.126 35.876 1.00 0.00 N ATOM 444 CA TYR A 31 20.811 42.979 35.495 1.00 0.00 C ATOM 445 C TYR A 31 21.253 44.424 35.276 1.00 0.00 C ATOM 446 O TYR A 31 21.645 45.095 36.259 1.00 0.00 O ATOM 447 CB TYR A 31 19.705 42.912 36.560 1.00 0.00 C ATOM 448 CG TYR A 31 18.901 41.627 36.634 1.00 0.00 C ATOM 449 CD1 TYR A 31 19.267 40.630 37.553 1.00 0.00 C ATOM 450 CD2 TYR A 31 17.706 41.489 35.898 1.00 0.00 C ATOM 451 CE1 TYR A 31 18.423 39.527 37.784 1.00 0.00 C ATOM 452 CE2 TYR A 31 16.874 40.368 36.103 1.00 0.00 C ATOM 453 CZ TYR A 31 17.226 39.389 37.057 1.00 0.00 C ATOM 454 OH TYR A 31 16.401 38.337 37.308 1.00 0.00 O ATOM 455 OXT TYR A 31 21.210 44.870 34.109 1.00 0.00 O1- ATOM 0 H TYR A 31 21.852 41.716 36.805 1.00 0.00 H new ATOM 0 HA TYR A 31 20.411 42.602 34.554 1.00 0.00 H new ATOM 0 HB2 TYR A 31 20.162 43.083 37.535 1.00 0.00 H new ATOM 0 HB3 TYR A 31 19.013 43.736 36.383 1.00 0.00 H new ATOM 0 HD1 TYR A 31 20.203 40.710 38.086 1.00 0.00 H new ATOM 0 HD2 TYR A 31 17.427 42.243 35.176 1.00 0.00 H new ATOM 0 HE1 TYR A 31 18.695 38.785 38.521 1.00 0.00 H new ATOM 0 HE2 TYR A 31 15.966 40.259 35.529 1.00 0.00 H new ATOM 0 HH TYR A 31 15.617 38.389 36.722 1.00 0.00 H new TER 465 TYR A 31