USER MOD reduce.3.24.130724 H: found=0, std=0, add=202, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 200 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 GLY N :NH3+ -106:sc= 0.0316 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 ASN : amide:sc= -0.174 X(o=-0.17,f=-0.012) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.308 -2.766 -1.208 1.00 62.32 N ATOM 2 CA GLY A 1 1.842 -1.420 -1.482 1.00 51.34 C ATOM 3 C GLY A 1 1.025 -1.337 -2.757 1.00 22.14 C ATOM 4 O GLY A 1 1.234 -2.115 -3.687 1.00 34.21 O ATOM 0 H1 GLY A 1 1.756 -3.172 -0.426 1.00 62.32 H new ATOM 0 H2 GLY A 1 2.189 -3.354 -2.057 1.00 62.32 H new ATOM 0 H3 GLY A 1 3.314 -2.738 -0.944 1.00 62.32 H new ATOM 0 HA2 GLY A 1 1.239 -1.070 -0.644 1.00 51.34 H new ATOM 0 HA3 GLY A 1 2.699 -0.751 -1.559 1.00 51.34 H new ATOM 8 N ALA A 2 0.091 -0.392 -2.799 1.00 24.30 N ATOM 9 CA ALA A 2 -0.759 -0.211 -3.969 1.00 13.14 C ATOM 10 C ALA A 2 -1.714 0.963 -3.777 1.00 23.35 C ATOM 11 O ALA A 2 -2.029 1.680 -4.726 1.00 2.31 O ATOM 12 CB ALA A 2 -1.538 -1.486 -4.257 1.00 54.53 C ATOM 0 H ALA A 2 -0.096 0.259 -2.037 1.00 24.30 H new ATOM 0 HA ALA A 2 -0.119 0.011 -4.823 1.00 13.14 H new ATOM 0 HB1 ALA A 2 -2.169 -1.337 -5.133 1.00 54.53 H new ATOM 0 HB2 ALA A 2 -0.842 -2.303 -4.446 1.00 54.53 H new ATOM 0 HB3 ALA A 2 -2.162 -1.733 -3.398 1.00 54.53 H new ATOM 18 N TRP A 3 -2.171 1.152 -2.544 1.00 63.30 N ATOM 19 CA TRP A 3 -3.091 2.239 -2.228 1.00 65.34 C ATOM 20 C TRP A 3 -2.367 3.581 -2.228 1.00 73.03 C ATOM 21 O TRP A 3 -2.929 4.600 -2.630 1.00 42.41 O ATOM 22 CB TRP A 3 -3.748 1.999 -0.868 1.00 43.41 C ATOM 23 CG TRP A 3 -2.777 2.026 0.273 1.00 20.25 C ATOM 24 CD1 TRP A 3 -2.126 0.957 0.820 1.00 4.23 C ATOM 25 CD2 TRP A 3 -2.350 3.178 1.009 1.00 60.42 C ATOM 26 NE1 TRP A 3 -1.319 1.375 1.851 1.00 14.43 N ATOM 27 CE2 TRP A 3 -1.438 2.733 1.987 1.00 54.35 C ATOM 28 CE3 TRP A 3 -2.647 4.541 0.935 1.00 11.13 C ATOM 29 CZ2 TRP A 3 -0.825 3.605 2.882 1.00 23.34 C ATOM 30 CZ3 TRP A 3 -2.037 5.405 1.825 1.00 34.43 C ATOM 31 CH2 TRP A 3 -1.134 4.934 2.788 1.00 52.42 C ATOM 0 H TRP A 3 -1.920 0.567 -1.747 1.00 63.30 H new ATOM 0 HA TRP A 3 -3.863 2.264 -2.997 1.00 65.34 H new ATOM 0 HB2 TRP A 3 -4.513 2.758 -0.703 1.00 43.41 H new ATOM 0 HB3 TRP A 3 -4.254 1.034 -0.882 1.00 43.41 H new ATOM 0 HD1 TRP A 3 -2.230 -0.066 0.491 1.00 4.23 H new ATOM 0 HE1 TRP A 3 -0.727 0.772 2.422 1.00 14.43 H new ATOM 0 HE3 TRP A 3 -3.341 4.913 0.196 1.00 11.13 H new ATOM 0 HZ2 TRP A 3 -0.129 3.245 3.625 1.00 23.34 H new ATOM 0 HZ3 TRP A 3 -2.260 6.461 1.778 1.00 34.43 H new ATOM 0 HH2 TRP A 3 -0.673 5.634 3.469 1.00 52.42 H new ATOM 42 N LYS A 4 -1.118 3.575 -1.775 1.00 52.14 N ATOM 43 CA LYS A 4 -0.317 4.792 -1.724 1.00 43.13 C ATOM 44 C LYS A 4 -0.008 5.299 -3.129 1.00 44.52 C ATOM 45 O LYS A 4 0.146 6.501 -3.345 1.00 60.33 O ATOM 46 CB LYS A 4 0.987 4.537 -0.964 1.00 40.14 C ATOM 47 CG LYS A 4 1.905 5.746 -0.908 1.00 54.20 C ATOM 48 CD LYS A 4 3.181 5.515 -1.700 1.00 54.31 C ATOM 49 CE LYS A 4 4.346 5.164 -0.789 1.00 25.23 C ATOM 50 NZ LYS A 4 5.586 4.875 -1.561 1.00 25.52 N ATOM 0 H LYS A 4 -0.638 2.740 -1.438 1.00 52.14 H new ATOM 0 HA LYS A 4 -0.893 5.555 -1.200 1.00 43.13 H new ATOM 0 HB2 LYS A 4 0.750 4.224 0.053 1.00 40.14 H new ATOM 0 HB3 LYS A 4 1.517 3.710 -1.436 1.00 40.14 H new ATOM 0 HG2 LYS A 4 1.384 6.618 -1.303 1.00 54.20 H new ATOM 0 HG3 LYS A 4 2.155 5.966 0.130 1.00 54.20 H new ATOM 0 HD2 LYS A 4 3.024 4.710 -2.418 1.00 54.31 H new ATOM 0 HD3 LYS A 4 3.422 6.411 -2.272 1.00 54.31 H new ATOM 0 HE2 LYS A 4 4.530 5.989 -0.101 1.00 25.23 H new ATOM 0 HE3 LYS A 4 4.085 4.296 -0.183 1.00 25.23 H new ATOM 0 HZ1 LYS A 4 6.357 4.640 -0.904 1.00 25.52 H new ATOM 0 HZ2 LYS A 4 5.418 4.071 -2.199 1.00 25.52 H new ATOM 0 HZ3 LYS A 4 5.850 5.712 -2.120 1.00 25.52 H new ATOM 64 N ASN A 5 0.080 4.376 -4.081 1.00 25.10 N ATOM 65 CA ASN A 5 0.370 4.731 -5.466 1.00 22.44 C ATOM 66 C ASN A 5 -0.607 5.786 -5.973 1.00 15.54 C ATOM 67 O ASN A 5 -0.201 6.817 -6.510 1.00 74.25 O ATOM 68 CB ASN A 5 0.304 3.489 -6.357 1.00 21.44 C ATOM 69 CG ASN A 5 1.600 3.245 -7.106 1.00 52.21 C ATOM 70 OD1 ASN A 5 1.600 3.051 -8.322 1.00 14.31 O ATOM 71 ND2 ASN A 5 2.713 3.254 -6.382 1.00 12.12 N ATOM 0 H ASN A 5 -0.045 3.377 -3.919 1.00 25.10 H new ATOM 0 HA ASN A 5 1.377 5.145 -5.505 1.00 22.44 H new ATOM 0 HB2 ASN A 5 0.072 2.618 -5.744 1.00 21.44 H new ATOM 0 HB3 ASN A 5 -0.510 3.601 -7.073 1.00 21.44 H new ATOM 0 HD21 ASN A 5 3.615 3.096 -6.831 1.00 12.12 H new ATOM 0 HD22 ASN A 5 2.666 3.419 -5.377 1.00 12.12 H new ATOM 78 N PHE A 6 -1.898 5.523 -5.797 1.00 31.12 N ATOM 79 CA PHE A 6 -2.934 6.450 -6.237 1.00 34.24 C ATOM 80 C PHE A 6 -2.691 7.846 -5.671 1.00 33.13 C ATOM 81 O PHE A 6 -2.745 8.839 -6.396 1.00 13.00 O ATOM 82 CB PHE A 6 -4.314 5.946 -5.807 1.00 51.43 C ATOM 83 CG PHE A 6 -5.435 6.467 -6.662 1.00 24.24 C ATOM 84 CD1 PHE A 6 -5.676 7.828 -6.757 1.00 70.21 C ATOM 85 CD2 PHE A 6 -6.247 5.595 -7.369 1.00 23.23 C ATOM 86 CE1 PHE A 6 -6.706 8.310 -7.543 1.00 10.14 C ATOM 87 CE2 PHE A 6 -7.278 6.071 -8.156 1.00 41.30 C ATOM 88 CZ PHE A 6 -7.509 7.430 -8.242 1.00 44.42 C ATOM 0 H PHE A 6 -2.251 4.676 -5.353 1.00 31.12 H new ATOM 0 HA PHE A 6 -2.898 6.507 -7.325 1.00 34.24 H new ATOM 0 HB2 PHE A 6 -4.320 4.856 -5.838 1.00 51.43 H new ATOM 0 HB3 PHE A 6 -4.492 6.237 -4.772 1.00 51.43 H new ATOM 0 HD1 PHE A 6 -5.052 8.520 -6.211 1.00 70.21 H new ATOM 0 HD2 PHE A 6 -6.072 4.531 -7.304 1.00 23.23 H new ATOM 0 HE1 PHE A 6 -6.883 9.373 -7.610 1.00 10.14 H new ATOM 0 HE2 PHE A 6 -7.903 5.381 -8.704 1.00 41.30 H new ATOM 0 HZ PHE A 6 -8.316 7.804 -8.855 1.00 44.42 H new ATOM 98 N TRP A 7 -2.424 7.912 -4.372 1.00 12.45 N ATOM 99 CA TRP A 7 -2.173 9.187 -3.707 1.00 73.54 C ATOM 100 C TRP A 7 -0.979 9.900 -4.331 1.00 24.50 C ATOM 101 O TRP A 7 -0.987 11.120 -4.493 1.00 34.23 O ATOM 102 CB TRP A 7 -1.929 8.967 -2.213 1.00 70.15 C ATOM 103 CG TRP A 7 -3.155 8.531 -1.469 1.00 65.41 C ATOM 104 CD1 TRP A 7 -3.275 7.439 -0.658 1.00 33.42 C ATOM 105 CD2 TRP A 7 -4.433 9.176 -1.469 1.00 65.04 C ATOM 106 NE1 TRP A 7 -4.552 7.366 -0.154 1.00 5.32 N ATOM 107 CE2 TRP A 7 -5.281 8.421 -0.636 1.00 23.12 C ATOM 108 CE3 TRP A 7 -4.942 10.319 -2.091 1.00 14.13 C ATOM 109 CZ2 TRP A 7 -6.609 8.773 -0.411 1.00 2.12 C ATOM 110 CZ3 TRP A 7 -6.261 10.667 -1.867 1.00 2.14 C ATOM 111 CH2 TRP A 7 -7.082 9.897 -1.032 1.00 63.00 C ATOM 0 H TRP A 7 -2.376 7.099 -3.758 1.00 12.45 H new ATOM 0 HA TRP A 7 -3.054 9.815 -3.835 1.00 73.54 H new ATOM 0 HB2 TRP A 7 -1.149 8.216 -2.086 1.00 70.15 H new ATOM 0 HB3 TRP A 7 -1.555 9.892 -1.773 1.00 70.15 H new ATOM 0 HD1 TRP A 7 -2.483 6.736 -0.444 1.00 33.42 H new ATOM 0 HE1 TRP A 7 -4.900 6.644 0.476 1.00 5.32 H new ATOM 0 HE3 TRP A 7 -4.317 10.919 -2.735 1.00 14.13 H new ATOM 0 HZ2 TRP A 7 -7.244 8.180 0.231 1.00 2.12 H new ATOM 0 HZ3 TRP A 7 -6.666 11.547 -2.344 1.00 2.14 H new ATOM 0 HH2 TRP A 7 -8.108 10.196 -0.876 1.00 63.00 H new ATOM 122 N SER A 8 0.048 9.131 -4.680 1.00 21.33 N ATOM 123 CA SER A 8 1.252 9.690 -5.283 1.00 1.43 C ATOM 124 C SER A 8 0.906 10.526 -6.512 1.00 23.44 C ATOM 125 O SER A 8 1.464 11.603 -6.720 1.00 53.15 O ATOM 126 CB SER A 8 2.222 8.572 -5.669 1.00 30.14 C ATOM 127 OG SER A 8 3.461 8.716 -4.996 1.00 12.32 O ATOM 0 H SER A 8 0.070 8.119 -4.555 1.00 21.33 H new ATOM 0 HA SER A 8 1.730 10.337 -4.547 1.00 1.43 H new ATOM 0 HB2 SER A 8 1.783 7.605 -5.425 1.00 30.14 H new ATOM 0 HB3 SER A 8 2.386 8.585 -6.746 1.00 30.14 H new ATOM 0 HG SER A 8 4.062 7.988 -5.259 1.00 12.32 H new ATOM 133 N SER A 9 -0.018 10.020 -7.322 1.00 62.22 N ATOM 134 CA SER A 9 -0.436 10.716 -8.533 1.00 54.11 C ATOM 135 C SER A 9 -1.116 12.039 -8.192 1.00 24.12 C ATOM 136 O SER A 9 -0.699 13.102 -8.654 1.00 25.04 O ATOM 137 CB SER A 9 -1.386 9.838 -9.349 1.00 74.34 C ATOM 138 OG SER A 9 -1.085 9.909 -10.732 1.00 70.33 O ATOM 0 H SER A 9 -0.491 9.131 -7.162 1.00 62.22 H new ATOM 0 HA SER A 9 0.454 10.926 -9.127 1.00 54.11 H new ATOM 0 HB2 SER A 9 -1.312 8.805 -9.010 1.00 74.34 H new ATOM 0 HB3 SER A 9 -2.415 10.156 -9.181 1.00 74.34 H new ATOM 0 HG SER A 9 -1.705 9.338 -11.232 1.00 70.33 H new ATOM 144 N LEU A 10 -2.165 11.966 -7.380 1.00 64.30 N ATOM 145 CA LEU A 10 -2.904 13.157 -6.975 1.00 65.43 C ATOM 146 C LEU A 10 -1.965 14.206 -6.387 1.00 74.22 C ATOM 147 O LEU A 10 -2.105 15.399 -6.658 1.00 25.31 O ATOM 148 CB LEU A 10 -3.981 12.790 -5.954 1.00 32.43 C ATOM 149 CG LEU A 10 -4.899 11.627 -6.334 1.00 65.11 C ATOM 150 CD1 LEU A 10 -5.877 11.329 -5.209 1.00 30.42 C ATOM 151 CD2 LEU A 10 -5.644 11.936 -7.624 1.00 14.00 C ATOM 0 H LEU A 10 -2.523 11.095 -6.989 1.00 64.30 H new ATOM 0 HA LEU A 10 -3.380 13.578 -7.860 1.00 65.43 H new ATOM 0 HB2 LEU A 10 -3.491 12.547 -5.011 1.00 32.43 H new ATOM 0 HB3 LEU A 10 -4.598 13.670 -5.775 1.00 32.43 H new ATOM 0 HG LEU A 10 -4.284 10.742 -6.496 1.00 65.11 H new ATOM 0 HD11 LEU A 10 -6.522 10.499 -5.498 1.00 30.42 H new ATOM 0 HD12 LEU A 10 -5.325 11.063 -4.308 1.00 30.42 H new ATOM 0 HD13 LEU A 10 -6.487 12.211 -5.014 1.00 30.42 H new ATOM 0 HD21 LEU A 10 -6.292 11.098 -7.879 1.00 14.00 H new ATOM 0 HD22 LEU A 10 -6.247 12.834 -7.490 1.00 14.00 H new ATOM 0 HD23 LEU A 10 -4.927 12.098 -8.429 1.00 14.00 H new ATOM 163 N ARG A 11 -1.009 13.753 -5.583 1.00 71.21 N ATOM 164 CA ARG A 11 -0.047 14.652 -4.958 1.00 12.23 C ATOM 165 C ARG A 11 0.660 15.507 -6.006 1.00 34.40 C ATOM 166 O ARG A 11 0.565 16.734 -5.989 1.00 52.03 O ATOM 167 CB ARG A 11 0.983 13.854 -4.156 1.00 13.32 C ATOM 168 CG ARG A 11 0.498 13.451 -2.773 1.00 20.21 C ATOM 169 CD ARG A 11 1.173 12.174 -2.297 1.00 33.13 C ATOM 170 NE ARG A 11 0.680 11.750 -0.989 1.00 22.50 N ATOM 171 CZ ARG A 11 1.003 12.354 0.149 1.00 32.32 C ATOM 172 NH1 ARG A 11 1.813 13.403 0.140 1.00 1.02 N ATOM 173 NH2 ARG A 11 0.514 11.909 1.300 1.00 60.53 N ATOM 0 H ARG A 11 -0.880 12.769 -5.349 1.00 71.21 H new ATOM 0 HA ARG A 11 -0.591 15.312 -4.283 1.00 12.23 H new ATOM 0 HB2 ARG A 11 1.250 12.957 -4.714 1.00 13.32 H new ATOM 0 HB3 ARG A 11 1.891 14.448 -4.055 1.00 13.32 H new ATOM 0 HG2 ARG A 11 0.700 14.256 -2.066 1.00 20.21 H new ATOM 0 HG3 ARG A 11 -0.582 13.308 -2.792 1.00 20.21 H new ATOM 0 HD2 ARG A 11 1.001 11.380 -3.024 1.00 33.13 H new ATOM 0 HD3 ARG A 11 2.250 12.331 -2.245 1.00 33.13 H new ATOM 0 HE ARG A 11 0.053 10.946 -0.947 1.00 22.50 H new ATOM 0 HH11 ARG A 11 2.190 13.749 -0.742 1.00 1.02 H new ATOM 0 HH12 ARG A 11 2.059 13.865 1.016 1.00 1.02 H new ATOM 0 HH21 ARG A 11 -0.110 11.103 1.311 1.00 60.53 H new ATOM 0 HH22 ARG A 11 0.763 12.374 2.173 1.00 60.53 H new ATOM 187 N LYS A 12 1.369 14.849 -6.917 1.00 51.21 N ATOM 188 CA LYS A 12 2.092 15.547 -7.974 1.00 74.41 C ATOM 189 C LYS A 12 1.162 16.477 -8.746 1.00 50.24 C ATOM 190 O LYS A 12 1.591 17.506 -9.268 1.00 75.53 O ATOM 191 CB LYS A 12 2.733 14.540 -8.932 1.00 22.25 C ATOM 192 CG LYS A 12 4.211 14.308 -8.670 1.00 3.14 C ATOM 193 CD LYS A 12 4.448 13.732 -7.284 1.00 4.03 C ATOM 194 CE LYS A 12 4.864 14.811 -6.295 1.00 72.22 C ATOM 195 NZ LYS A 12 5.978 14.359 -5.417 1.00 31.24 N ATOM 0 H LYS A 12 1.458 13.833 -6.945 1.00 51.21 H new ATOM 0 HA LYS A 12 2.875 16.147 -7.510 1.00 74.41 H new ATOM 0 HB2 LYS A 12 2.205 13.590 -8.854 1.00 22.25 H new ATOM 0 HB3 LYS A 12 2.605 14.892 -9.955 1.00 22.25 H new ATOM 0 HG2 LYS A 12 4.612 13.628 -9.421 1.00 3.14 H new ATOM 0 HG3 LYS A 12 4.751 15.249 -8.771 1.00 3.14 H new ATOM 0 HD2 LYS A 12 3.539 13.245 -6.931 1.00 4.03 H new ATOM 0 HD3 LYS A 12 5.222 12.966 -7.335 1.00 4.03 H new ATOM 0 HE2 LYS A 12 5.170 15.704 -6.840 1.00 72.22 H new ATOM 0 HE3 LYS A 12 4.008 15.090 -5.681 1.00 72.22 H new ATOM 0 HZ1 LYS A 12 6.232 15.122 -4.758 1.00 31.24 H new ATOM 0 HZ2 LYS A 12 5.678 13.522 -4.878 1.00 31.24 H new ATOM 0 HZ3 LYS A 12 6.804 14.117 -6.001 1.00 31.24 H new ATOM 209 N GLY A 13 -0.114 16.110 -8.814 1.00 31.44 N ATOM 210 CA GLY A 13 -1.084 16.923 -9.523 1.00 11.32 C ATOM 211 C GLY A 13 -1.386 18.223 -8.804 1.00 53.33 C ATOM 212 O GLY A 13 -1.267 19.303 -9.383 1.00 52.42 O ATOM 0 H GLY A 13 -0.493 15.263 -8.390 1.00 31.44 H new ATOM 0 HA2 GLY A 13 -0.708 17.143 -10.522 1.00 11.32 H new ATOM 0 HA3 GLY A 13 -2.007 16.357 -9.647 1.00 11.32 H new ATOM 216 N PHE A 14 -1.780 18.121 -7.539 1.00 74.43 N ATOM 217 CA PHE A 14 -2.104 19.298 -6.741 1.00 65.43 C ATOM 218 C PHE A 14 -0.854 20.131 -6.470 1.00 71.42 C ATOM 219 O PHE A 14 -0.932 21.346 -6.290 1.00 12.11 O ATOM 220 CB PHE A 14 -2.750 18.881 -5.418 1.00 44.22 C ATOM 221 CG PHE A 14 -3.039 20.036 -4.503 1.00 2.33 C ATOM 222 CD1 PHE A 14 -2.088 20.472 -3.594 1.00 30.23 C ATOM 223 CD2 PHE A 14 -4.261 20.687 -4.551 1.00 71.24 C ATOM 224 CE1 PHE A 14 -2.352 21.534 -2.750 1.00 31.13 C ATOM 225 CE2 PHE A 14 -4.531 21.750 -3.710 1.00 63.11 C ATOM 226 CZ PHE A 14 -3.574 22.175 -2.809 1.00 34.52 C ATOM 0 H PHE A 14 -1.883 17.235 -7.044 1.00 74.43 H new ATOM 0 HA PHE A 14 -2.810 19.907 -7.306 1.00 65.43 H new ATOM 0 HB2 PHE A 14 -3.680 18.352 -5.627 1.00 44.22 H new ATOM 0 HB3 PHE A 14 -2.092 18.178 -4.907 1.00 44.22 H new ATOM 0 HD1 PHE A 14 -1.130 19.976 -3.545 1.00 30.23 H new ATOM 0 HD2 PHE A 14 -5.012 20.360 -5.255 1.00 71.24 H new ATOM 0 HE1 PHE A 14 -1.603 21.863 -2.045 1.00 31.13 H new ATOM 0 HE2 PHE A 14 -5.488 22.247 -3.757 1.00 63.11 H new ATOM 0 HZ PHE A 14 -3.781 23.007 -2.152 1.00 34.52 H new ATOM 236 N TYR A 15 0.297 19.468 -6.442 1.00 73.13 N ATOM 237 CA TYR A 15 1.563 20.145 -6.190 1.00 51.42 C ATOM 238 C TYR A 15 1.763 21.305 -7.162 1.00 23.35 C ATOM 239 O TYR A 15 2.370 22.319 -6.818 1.00 10.40 O ATOM 240 CB TYR A 15 2.726 19.159 -6.309 1.00 72.13 C ATOM 241 CG TYR A 15 3.864 19.446 -5.356 1.00 14.12 C ATOM 242 CD1 TYR A 15 4.609 20.614 -5.463 1.00 74.24 C ATOM 243 CD2 TYR A 15 4.193 18.550 -4.346 1.00 73.33 C ATOM 244 CE1 TYR A 15 5.649 20.880 -4.595 1.00 24.41 C ATOM 245 CE2 TYR A 15 5.231 18.808 -3.472 1.00 50.03 C ATOM 246 CZ TYR A 15 5.957 19.974 -3.601 1.00 35.01 C ATOM 247 OH TYR A 15 6.992 20.236 -2.733 1.00 34.12 O ATOM 0 H TYR A 15 0.379 18.462 -6.591 1.00 73.13 H new ATOM 0 HA TYR A 15 1.537 20.544 -5.176 1.00 51.42 H new ATOM 0 HB2 TYR A 15 2.356 18.150 -6.126 1.00 72.13 H new ATOM 0 HB3 TYR A 15 3.105 19.179 -7.331 1.00 72.13 H new ATOM 0 HD1 TYR A 15 4.370 21.326 -6.239 1.00 74.24 H new ATOM 0 HD2 TYR A 15 3.627 17.636 -4.243 1.00 73.33 H new ATOM 0 HE1 TYR A 15 6.218 21.792 -4.693 1.00 24.41 H new ATOM 0 HE2 TYR A 15 5.473 18.101 -2.692 1.00 50.03 H new ATOM 0 HH TYR A 15 7.077 19.499 -2.093 1.00 34.12 H new ATOM 257 N ASP A 16 1.248 21.146 -8.376 1.00 4.02 N ATOM 258 CA ASP A 16 1.368 22.179 -9.398 1.00 41.10 C ATOM 259 C ASP A 16 0.015 22.824 -9.680 1.00 13.10 C ATOM 260 O ASP A 16 -0.226 23.332 -10.774 1.00 53.21 O ATOM 261 CB ASP A 16 1.943 21.588 -10.686 1.00 25.10 C ATOM 262 CG ASP A 16 3.377 21.122 -10.519 1.00 55.15 C ATOM 263 OD1 ASP A 16 3.581 20.009 -9.990 1.00 44.51 O ATOM 264 OD2 ASP A 16 4.293 21.870 -10.919 1.00 62.33 O ATOM 0 H ASP A 16 0.744 20.312 -8.676 1.00 4.02 H new ATOM 0 HA ASP A 16 2.046 22.947 -9.025 1.00 41.10 H new ATOM 0 HB2 ASP A 16 1.326 20.748 -11.004 1.00 25.10 H new ATOM 0 HB3 ASP A 16 1.897 22.336 -11.478 1.00 25.10 H new ATOM 269 N GLY A 17 -0.866 22.799 -8.684 1.00 74.44 N ATOM 270 CA GLY A 17 -2.185 23.383 -8.846 1.00 30.32 C ATOM 271 C GLY A 17 -2.385 24.611 -7.981 1.00 4.50 C ATOM 272 O GLY A 17 -2.691 25.691 -8.487 1.00 21.52 O ATOM 0 H GLY A 17 -0.690 22.385 -7.769 1.00 74.44 H new ATOM 0 HA2 GLY A 17 -2.334 23.651 -9.892 1.00 30.32 H new ATOM 0 HA3 GLY A 17 -2.942 22.639 -8.596 1.00 30.32 H new ATOM 276 N GLU A 18 -2.212 24.447 -6.673 1.00 53.21 N ATOM 277 CA GLU A 18 -2.378 25.553 -5.737 1.00 33.44 C ATOM 278 C GLU A 18 -1.055 26.280 -5.514 1.00 35.05 C ATOM 279 O GLU A 18 -0.998 27.509 -5.546 1.00 24.22 O ATOM 280 CB GLU A 18 -2.923 25.041 -4.401 1.00 54.43 C ATOM 281 CG GLU A 18 -3.857 26.021 -3.710 1.00 72.32 C ATOM 282 CD GLU A 18 -3.366 26.423 -2.333 1.00 45.14 C ATOM 283 OE1 GLU A 18 -2.957 25.527 -1.565 1.00 44.40 O ATOM 284 OE2 GLU A 18 -3.390 27.633 -2.024 1.00 63.41 O ATOM 0 H GLU A 18 -1.957 23.560 -6.238 1.00 53.21 H new ATOM 0 HA GLU A 18 -3.091 26.256 -6.167 1.00 33.44 H new ATOM 0 HB2 GLU A 18 -3.453 24.104 -4.570 1.00 54.43 H new ATOM 0 HB3 GLU A 18 -2.087 24.819 -3.738 1.00 54.43 H new ATOM 0 HG2 GLU A 18 -3.964 26.912 -4.328 1.00 72.32 H new ATOM 0 HG3 GLU A 18 -4.847 25.573 -3.622 1.00 72.32 H new ATOM 291 N ALA A 19 0.005 25.511 -5.287 1.00 13.44 N ATOM 292 CA ALA A 19 1.327 26.081 -5.060 1.00 11.35 C ATOM 293 C ALA A 19 1.959 26.540 -6.369 1.00 65.42 C ATOM 294 O ALA A 19 2.819 27.420 -6.380 1.00 60.32 O ATOM 295 CB ALA A 19 2.225 25.070 -4.363 1.00 20.12 C ATOM 0 H ALA A 19 -0.026 24.492 -5.255 1.00 13.44 H new ATOM 0 HA ALA A 19 1.214 26.954 -4.417 1.00 11.35 H new ATOM 0 HB1 ALA A 19 3.209 25.509 -4.200 1.00 20.12 H new ATOM 0 HB2 ALA A 19 1.787 24.795 -3.404 1.00 20.12 H new ATOM 0 HB3 ALA A 19 2.323 24.181 -4.985 1.00 20.12 H new ATOM 301 N GLY A 20 1.528 25.936 -7.473 1.00 24.23 N ATOM 302 CA GLY A 20 2.064 26.295 -8.773 1.00 4.15 C ATOM 303 C GLY A 20 1.780 27.738 -9.138 1.00 4.50 C ATOM 304 O GLY A 20 2.511 28.342 -9.924 1.00 74.14 O ATOM 0 H GLY A 20 0.817 25.205 -7.490 1.00 24.23 H new ATOM 0 HA2 GLY A 20 3.141 26.127 -8.777 1.00 4.15 H new ATOM 0 HA3 GLY A 20 1.636 25.640 -9.532 1.00 4.15 H new ATOM 308 N ARG A 21 0.716 28.293 -8.568 1.00 10.35 N ATOM 309 CA ARG A 21 0.336 29.674 -8.840 1.00 53.12 C ATOM 310 C ARG A 21 1.333 30.646 -8.216 1.00 35.03 C ATOM 311 O ARG A 21 1.685 31.660 -8.817 1.00 2.34 O ATOM 312 CB ARG A 21 -1.070 29.954 -8.304 1.00 64.33 C ATOM 313 CG ARG A 21 -1.770 31.107 -9.004 1.00 73.54 C ATOM 314 CD ARG A 21 -3.092 31.445 -8.333 1.00 51.33 C ATOM 315 NE ARG A 21 -3.150 32.843 -7.913 1.00 32.31 N ATOM 316 CZ ARG A 21 -4.112 33.339 -7.143 1.00 55.35 C ATOM 317 NH1 ARG A 21 -5.092 32.556 -6.712 1.00 44.14 N ATOM 318 NH2 ARG A 21 -4.096 34.622 -6.803 1.00 72.23 N ATOM 0 H ARG A 21 0.101 27.807 -7.915 1.00 10.35 H new ATOM 0 HA ARG A 21 0.341 29.819 -9.920 1.00 53.12 H new ATOM 0 HB2 ARG A 21 -1.676 29.054 -8.410 1.00 64.33 H new ATOM 0 HB3 ARG A 21 -1.007 30.172 -7.238 1.00 64.33 H new ATOM 0 HG2 ARG A 21 -1.123 31.984 -8.999 1.00 73.54 H new ATOM 0 HG3 ARG A 21 -1.946 30.847 -10.048 1.00 73.54 H new ATOM 0 HD2 ARG A 21 -3.911 31.239 -9.022 1.00 51.33 H new ATOM 0 HD3 ARG A 21 -3.234 30.800 -7.466 1.00 51.33 H new ATOM 0 HE ARG A 21 -2.412 33.472 -8.228 1.00 32.31 H new ATOM 0 HH11 ARG A 21 -5.108 31.570 -6.972 1.00 44.14 H new ATOM 0 HH12 ARG A 21 -5.829 32.940 -6.121 1.00 44.14 H new ATOM 0 HH21 ARG A 21 -3.345 35.228 -7.133 1.00 72.23 H new ATOM 0 HH22 ARG A 21 -4.835 35.002 -6.212 1.00 72.23 H new ATOM 332 N ALA A 22 1.782 30.328 -7.006 1.00 41.50 N ATOM 333 CA ALA A 22 2.739 31.172 -6.301 1.00 11.31 C ATOM 334 C ALA A 22 3.242 30.491 -5.033 1.00 30.40 C ATOM 335 O ALA A 22 2.472 30.238 -4.106 1.00 2.54 O ATOM 336 CB ALA A 22 2.110 32.517 -5.966 1.00 24.32 C ATOM 0 H ALA A 22 1.499 29.493 -6.494 1.00 41.50 H new ATOM 0 HA ALA A 22 3.594 31.336 -6.957 1.00 11.31 H new ATOM 0 HB1 ALA A 22 2.836 33.137 -5.440 1.00 24.32 H new ATOM 0 HB2 ALA A 22 1.806 33.016 -6.886 1.00 24.32 H new ATOM 0 HB3 ALA A 22 1.237 32.363 -5.332 1.00 24.32 H new ATOM 342 N ILE A 23 4.537 30.195 -5.000 1.00 31.50 N ATOM 343 CA ILE A 23 5.142 29.542 -3.845 1.00 54.32 C ATOM 344 C ILE A 23 5.450 30.550 -2.743 1.00 51.54 C ATOM 345 O ILE A 23 5.037 30.377 -1.596 1.00 42.45 O ATOM 346 CB ILE A 23 6.439 28.806 -4.230 1.00 13.24 C ATOM 347 CG1 ILE A 23 6.201 27.911 -5.448 1.00 1.42 C ATOM 348 CG2 ILE A 23 6.950 27.986 -3.055 1.00 3.12 C ATOM 349 CD1 ILE A 23 7.445 27.191 -5.920 1.00 34.11 C ATOM 0 H ILE A 23 5.187 30.397 -5.759 1.00 31.50 H new ATOM 0 HA ILE A 23 4.417 28.815 -3.477 1.00 54.32 H new ATOM 0 HB ILE A 23 7.197 29.546 -4.489 1.00 13.24 H new ATOM 0 HG12 ILE A 23 5.435 27.175 -5.204 1.00 1.42 H new ATOM 0 HG13 ILE A 23 5.810 28.518 -6.265 1.00 1.42 H new ATOM 0 HG21 ILE A 23 7.867 27.471 -3.342 1.00 3.12 H new ATOM 0 HG22 ILE A 23 7.153 28.646 -2.212 1.00 3.12 H new ATOM 0 HG23 ILE A 23 6.197 27.252 -2.768 1.00 3.12 H new ATOM 0 HD11 ILE A 23 7.202 26.575 -6.786 1.00 34.11 H new ATOM 0 HD12 ILE A 23 8.206 27.921 -6.196 1.00 34.11 H new ATOM 0 HD13 ILE A 23 7.825 26.557 -5.119 1.00 34.11 H new ATOM 361 N ARG A 24 6.176 31.605 -3.100 1.00 25.41 N ATOM 362 CA ARG A 24 6.540 32.642 -2.142 1.00 33.44 C ATOM 363 C ARG A 24 6.190 34.026 -2.680 1.00 21.11 C ATOM 364 O ARG A 24 6.844 35.015 -2.349 1.00 21.14 O ATOM 365 CB ARG A 24 8.034 32.569 -1.822 1.00 11.43 C ATOM 366 CG ARG A 24 8.914 32.421 -3.052 1.00 73.22 C ATOM 367 CD ARG A 24 9.407 30.992 -3.215 1.00 74.53 C ATOM 368 NE ARG A 24 10.397 30.635 -2.203 1.00 0.21 N ATOM 369 CZ ARG A 24 10.953 29.432 -2.110 1.00 40.31 C ATOM 370 NH1 ARG A 24 10.618 28.476 -2.964 1.00 75.45 N ATOM 371 NH2 ARG A 24 11.847 29.185 -1.161 1.00 60.23 N ATOM 0 H ARG A 24 6.524 31.764 -4.046 1.00 25.41 H new ATOM 0 HA ARG A 24 5.972 32.473 -1.228 1.00 33.44 H new ATOM 0 HB2 ARG A 24 8.326 33.470 -1.283 1.00 11.43 H new ATOM 0 HB3 ARG A 24 8.213 31.726 -1.154 1.00 11.43 H new ATOM 0 HG2 ARG A 24 8.354 32.717 -3.939 1.00 73.22 H new ATOM 0 HG3 ARG A 24 9.767 33.095 -2.974 1.00 73.22 H new ATOM 0 HD2 ARG A 24 8.561 30.307 -3.152 1.00 74.53 H new ATOM 0 HD3 ARG A 24 9.842 30.870 -4.207 1.00 74.53 H new ATOM 0 HE ARG A 24 10.677 31.349 -1.530 1.00 0.21 H new ATOM 0 HH11 ARG A 24 9.932 28.663 -3.695 1.00 75.45 H new ATOM 0 HH12 ARG A 24 11.046 27.553 -2.890 1.00 75.45 H new ATOM 0 HH21 ARG A 24 12.108 29.919 -0.502 1.00 60.23 H new ATOM 0 HH22 ARG A 24 12.273 28.261 -1.090 1.00 60.23 H new ATOM 385 N ARG A 25 5.156 34.088 -3.512 1.00 35.32 N ATOM 386 CA ARG A 25 4.720 35.350 -4.097 1.00 63.13 C ATOM 387 C ARG A 25 5.873 36.040 -4.820 1.00 4.32 C ATOM 388 O ARG A 25 6.672 35.392 -5.496 1.00 71.12 O ATOM 389 CB ARG A 25 4.158 36.272 -3.014 1.00 0.10 C ATOM 390 CG ARG A 25 2.702 35.996 -2.674 1.00 65.03 C ATOM 391 CD ARG A 25 1.762 36.799 -3.559 1.00 11.31 C ATOM 392 NE ARG A 25 0.383 36.746 -3.082 1.00 33.03 N ATOM 393 CZ ARG A 25 -0.648 37.246 -3.755 1.00 23.22 C ATOM 394 NH1 ARG A 25 -0.455 37.833 -4.928 1.00 35.20 N ATOM 395 NH2 ARG A 25 -1.874 37.159 -3.255 1.00 23.53 N ATOM 0 H ARG A 25 4.604 33.279 -3.796 1.00 35.32 H new ATOM 0 HA ARG A 25 3.936 35.134 -4.822 1.00 63.13 H new ATOM 0 HB2 ARG A 25 4.759 36.167 -2.111 1.00 0.10 H new ATOM 0 HB3 ARG A 25 4.256 37.307 -3.343 1.00 0.10 H new ATOM 0 HG2 ARG A 25 2.495 34.932 -2.792 1.00 65.03 H new ATOM 0 HG3 ARG A 25 2.518 36.242 -1.628 1.00 65.03 H new ATOM 0 HD2 ARG A 25 2.094 37.837 -3.593 1.00 11.31 H new ATOM 0 HD3 ARG A 25 1.808 36.416 -4.578 1.00 11.31 H new ATOM 0 HE ARG A 25 0.201 36.301 -2.183 1.00 33.03 H new ATOM 0 HH11 ARG A 25 0.486 37.901 -5.315 1.00 35.20 H new ATOM 0 HH12 ARG A 25 -1.248 38.216 -5.443 1.00 35.20 H new ATOM 0 HH21 ARG A 25 -2.026 36.708 -2.353 1.00 23.53 H new ATOM 0 HH22 ARG A 25 -2.664 37.543 -3.773 1.00 23.53 H new TER 409 ARG A 25