USER MOD reduce.3.24.130724 H: found=0, std=0, add=362, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 360 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 Set 1.1: A 27 TYR OH : rot 180:sc= 0.225 USER MOD Set 1.2: A 39 LYS NZ :NH3+ 151:sc= -1.82! (180deg=-3.22!) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= -1.28 X(o=-1.3,f=-1.6) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= -0.213 K(o=-0.21,f=-2!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 TYR OH : rot 65:sc= 0.103 USER MOD Single : A 10 TYR OH : rot 30:sc= 0 USER MOD Single : A 19 HIS : no HE2:sc= -15.5! C(o=-16!,f=-22!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= -0.361 K(o=-0.36,f=-2.6!) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0.11 USER MOD Single : A 38 THR OG1 : rot -150:sc=-0.00641 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 4.405 -6.687 -0.571 1.00 74.23 N ATOM 2 CA GLY A 1 5.274 -7.828 -0.805 1.00 54.15 C ATOM 3 C GLY A 1 4.682 -8.760 -1.865 1.00 12.30 C ATOM 4 O GLY A 1 5.309 -9.017 -2.891 1.00 45.31 O ATOM 0 H1 GLY A 1 4.829 -6.070 0.152 1.00 74.23 H new ATOM 0 H2 GLY A 1 4.287 -6.153 -1.456 1.00 74.23 H new ATOM 0 H3 GLY A 1 3.477 -7.020 -0.241 1.00 74.23 H new ATOM 0 HA2 GLY A 1 6.256 -7.482 -1.128 1.00 54.15 H new ATOM 0 HA3 GLY A 1 5.419 -8.376 0.126 1.00 54.15 H new ATOM 8 N ILE A 2 3.480 -9.240 -1.580 1.00 24.20 N ATOM 9 CA ILE A 2 2.797 -10.138 -2.496 1.00 11.14 C ATOM 10 C ILE A 2 1.312 -9.772 -2.549 1.00 3.15 C ATOM 11 O ILE A 2 0.508 -10.317 -1.795 1.00 14.15 O ATOM 12 CB ILE A 2 3.058 -11.596 -2.111 1.00 54.32 C ATOM 13 CG1 ILE A 2 2.201 -12.546 -2.951 1.00 2.31 C ATOM 14 CG2 ILE A 2 2.851 -11.812 -0.611 1.00 31.43 C ATOM 15 CD1 ILE A 2 3.076 -13.436 -3.835 1.00 24.51 C ATOM 0 H ILE A 2 2.962 -9.024 -0.728 1.00 24.20 H new ATOM 0 HA ILE A 2 3.190 -10.024 -3.506 1.00 11.14 H new ATOM 0 HB ILE A 2 4.101 -11.826 -2.328 1.00 54.32 H new ATOM 0 HG12 ILE A 2 1.590 -13.167 -2.295 1.00 2.31 H new ATOM 0 HG13 ILE A 2 1.516 -11.970 -3.573 1.00 2.31 H new ATOM 0 HG21 ILE A 2 3.043 -12.856 -0.364 1.00 31.43 H new ATOM 0 HG22 ILE A 2 3.538 -11.175 -0.054 1.00 31.43 H new ATOM 0 HG23 ILE A 2 1.825 -11.559 -0.345 1.00 31.43 H new ATOM 0 HD11 ILE A 2 2.443 -14.101 -4.421 1.00 24.51 H new ATOM 0 HD12 ILE A 2 3.667 -12.813 -4.506 1.00 24.51 H new ATOM 0 HD13 ILE A 2 3.742 -14.029 -3.208 1.00 24.51 H new ATOM 27 N ILE A 3 0.994 -8.851 -3.447 1.00 22.33 N ATOM 28 CA ILE A 3 -0.380 -8.406 -3.608 1.00 25.11 C ATOM 29 C ILE A 3 -0.664 -8.170 -5.093 1.00 24.13 C ATOM 30 O ILE A 3 -0.886 -9.118 -5.844 1.00 65.13 O ATOM 31 CB ILE A 3 -0.654 -7.185 -2.728 1.00 21.24 C ATOM 32 CG1 ILE A 3 0.587 -6.297 -2.620 1.00 41.43 C ATOM 33 CG2 ILE A 3 -1.178 -7.607 -1.353 1.00 44.22 C ATOM 34 CD1 ILE A 3 0.202 -4.857 -2.272 1.00 64.24 C ATOM 0 H ILE A 3 1.664 -8.401 -4.071 1.00 22.33 H new ATOM 0 HA ILE A 3 -1.072 -9.176 -3.269 1.00 25.11 H new ATOM 0 HB ILE A 3 -1.435 -6.591 -3.202 1.00 21.24 H new ATOM 0 HG12 ILE A 3 1.257 -6.693 -1.856 1.00 41.43 H new ATOM 0 HG13 ILE A 3 1.134 -6.313 -3.563 1.00 41.43 H new ATOM 0 HG21 ILE A 3 -1.365 -6.720 -0.747 1.00 44.22 H new ATOM 0 HG22 ILE A 3 -2.106 -8.166 -1.473 1.00 44.22 H new ATOM 0 HG23 ILE A 3 -0.437 -8.235 -0.858 1.00 44.22 H new ATOM 0 HD11 ILE A 3 1.102 -4.247 -2.201 1.00 64.24 H new ATOM 0 HD12 ILE A 3 -0.448 -4.456 -3.050 1.00 64.24 H new ATOM 0 HD13 ILE A 3 -0.323 -4.841 -1.317 1.00 64.24 H new ATOM 46 N ASN A 4 -0.648 -6.900 -5.471 1.00 25.41 N ATOM 47 CA ASN A 4 -0.901 -6.528 -6.852 1.00 43.33 C ATOM 48 C ASN A 4 0.423 -6.496 -7.618 1.00 44.22 C ATOM 49 O ASN A 4 1.432 -6.018 -7.101 1.00 42.15 O ATOM 50 CB ASN A 4 -1.532 -5.137 -6.941 1.00 3.22 C ATOM 51 CG ASN A 4 -0.520 -4.051 -6.567 1.00 35.22 C ATOM 52 OD1 ASN A 4 -0.414 -3.633 -5.426 1.00 4.52 O ATOM 53 ND2 ASN A 4 0.213 -3.620 -7.589 1.00 23.22 N ATOM 0 H ASN A 4 -0.464 -6.116 -4.845 1.00 25.41 H new ATOM 0 HA ASN A 4 -1.584 -7.262 -7.279 1.00 43.33 H new ATOM 0 HB2 ASN A 4 -1.899 -4.964 -7.953 1.00 3.22 H new ATOM 0 HB3 ASN A 4 -2.393 -5.081 -6.275 1.00 3.22 H new ATOM 0 HD21 ASN A 4 0.916 -2.896 -7.443 1.00 23.22 H new ATOM 0 HD22 ASN A 4 0.072 -4.014 -8.519 1.00 23.22 H new ATOM 60 N THR A 5 0.377 -7.011 -8.838 1.00 42.31 N ATOM 61 CA THR A 5 1.561 -7.047 -9.680 1.00 73.24 C ATOM 62 C THR A 5 1.165 -7.213 -11.149 1.00 21.31 C ATOM 63 O THR A 5 1.502 -6.376 -11.985 1.00 20.22 O ATOM 64 CB THR A 5 2.472 -8.163 -9.167 1.00 24.33 C ATOM 65 OG1 THR A 5 3.400 -8.370 -10.229 1.00 33.54 O ATOM 66 CG2 THR A 5 1.744 -9.503 -9.041 1.00 62.12 C ATOM 0 H THR A 5 -0.461 -7.407 -9.264 1.00 42.31 H new ATOM 0 HA THR A 5 2.112 -6.108 -9.628 1.00 73.24 H new ATOM 0 HB THR A 5 2.881 -7.880 -8.197 1.00 24.33 H new ATOM 0 HG1 THR A 5 4.030 -9.078 -9.979 1.00 33.54 H new ATOM 0 HG21 THR A 5 2.436 -10.260 -8.673 1.00 62.12 H new ATOM 0 HG22 THR A 5 0.913 -9.401 -8.343 1.00 62.12 H new ATOM 0 HG23 THR A 5 1.363 -9.803 -10.017 1.00 62.12 H new ATOM 74 N LEU A 6 0.456 -8.299 -11.418 1.00 73.32 N ATOM 75 CA LEU A 6 0.011 -8.586 -12.771 1.00 74.04 C ATOM 76 C LEU A 6 -0.892 -9.821 -12.756 1.00 32.23 C ATOM 77 O LEU A 6 -0.563 -10.827 -12.129 1.00 32.11 O ATOM 78 CB LEU A 6 1.209 -8.712 -13.714 1.00 71.12 C ATOM 79 CG LEU A 6 1.909 -10.073 -13.731 1.00 53.43 C ATOM 80 CD1 LEU A 6 1.295 -10.992 -14.789 1.00 51.43 C ATOM 81 CD2 LEU A 6 3.418 -9.910 -13.919 1.00 64.43 C ATOM 0 H LEU A 6 0.179 -8.991 -10.722 1.00 73.32 H new ATOM 0 HA LEU A 6 -0.585 -7.760 -13.159 1.00 74.04 H new ATOM 0 HB2 LEU A 6 0.875 -8.485 -14.726 1.00 71.12 H new ATOM 0 HB3 LEU A 6 1.942 -7.952 -13.442 1.00 71.12 H new ATOM 0 HG LEU A 6 1.755 -10.549 -12.763 1.00 53.43 H new ATOM 0 HD11 LEU A 6 1.811 -11.952 -14.780 1.00 51.43 H new ATOM 0 HD12 LEU A 6 0.239 -11.145 -14.569 1.00 51.43 H new ATOM 0 HD13 LEU A 6 1.398 -10.534 -15.773 1.00 51.43 H new ATOM 0 HD21 LEU A 6 3.892 -10.892 -13.928 1.00 64.43 H new ATOM 0 HD22 LEU A 6 3.614 -9.404 -14.864 1.00 64.43 H new ATOM 0 HD23 LEU A 6 3.825 -9.318 -13.099 1.00 64.43 H new ATOM 93 N GLN A 7 -2.013 -9.705 -13.453 1.00 2.50 N ATOM 94 CA GLN A 7 -2.965 -10.799 -13.527 1.00 75.21 C ATOM 95 C GLN A 7 -3.265 -11.144 -14.987 1.00 63.43 C ATOM 96 O GLN A 7 -3.126 -12.296 -15.398 1.00 13.34 O ATOM 97 CB GLN A 7 -4.251 -10.460 -12.770 1.00 4.25 C ATOM 98 CG GLN A 7 -5.075 -11.720 -12.496 1.00 4.43 C ATOM 99 CD GLN A 7 -5.648 -11.702 -11.077 1.00 54.14 C ATOM 100 OE1 GLN A 7 -5.598 -10.708 -10.372 1.00 2.30 O ATOM 101 NE2 GLN A 7 -6.196 -12.854 -10.701 1.00 24.12 N ATOM 0 H GLN A 7 -2.283 -8.869 -13.972 1.00 2.50 H new ATOM 0 HA GLN A 7 -2.521 -11.673 -13.050 1.00 75.21 H new ATOM 0 HB2 GLN A 7 -4.004 -9.971 -11.828 1.00 4.25 H new ATOM 0 HB3 GLN A 7 -4.843 -9.753 -13.351 1.00 4.25 H new ATOM 0 HG2 GLN A 7 -5.887 -11.792 -13.219 1.00 4.43 H new ATOM 0 HG3 GLN A 7 -4.450 -12.603 -12.629 1.00 4.43 H new ATOM 0 HE21 GLN A 7 -6.204 -13.648 -11.341 1.00 24.12 H new ATOM 0 HE22 GLN A 7 -6.608 -12.944 -9.772 1.00 24.12 H new ATOM 110 N LYS A 8 -3.669 -10.126 -15.732 1.00 13.01 N ATOM 111 CA LYS A 8 -3.989 -10.307 -17.138 1.00 33.33 C ATOM 112 C LYS A 8 -4.587 -9.012 -17.691 1.00 61.24 C ATOM 113 O LYS A 8 -3.878 -8.203 -18.287 1.00 53.54 O ATOM 114 CB LYS A 8 -4.888 -11.530 -17.329 1.00 72.52 C ATOM 115 CG LYS A 8 -5.808 -11.729 -16.123 1.00 31.13 C ATOM 116 CD LYS A 8 -7.274 -11.796 -16.556 1.00 41.40 C ATOM 117 CE LYS A 8 -8.162 -10.984 -15.611 1.00 52.54 C ATOM 118 NZ LYS A 8 -9.067 -11.877 -14.854 1.00 61.43 N ATOM 0 H LYS A 8 -3.782 -9.172 -15.388 1.00 13.01 H new ATOM 0 HA LYS A 8 -3.085 -10.512 -17.712 1.00 33.33 H new ATOM 0 HB2 LYS A 8 -5.487 -11.408 -18.231 1.00 72.52 H new ATOM 0 HB3 LYS A 8 -4.273 -12.419 -17.472 1.00 72.52 H new ATOM 0 HG2 LYS A 8 -5.537 -12.647 -15.602 1.00 31.13 H new ATOM 0 HG3 LYS A 8 -5.671 -10.910 -15.417 1.00 31.13 H new ATOM 0 HD2 LYS A 8 -7.375 -11.415 -17.572 1.00 41.40 H new ATOM 0 HD3 LYS A 8 -7.606 -12.834 -16.570 1.00 41.40 H new ATOM 0 HE2 LYS A 8 -7.541 -10.414 -14.919 1.00 52.54 H new ATOM 0 HE3 LYS A 8 -8.747 -10.263 -16.182 1.00 52.54 H new ATOM 0 HZ1 LYS A 8 -9.662 -11.309 -14.218 1.00 61.43 H new ATOM 0 HZ2 LYS A 8 -9.672 -12.402 -15.518 1.00 61.43 H new ATOM 0 HZ3 LYS A 8 -8.504 -12.548 -14.294 1.00 61.43 H new ATOM 132 N TYR A 9 -5.885 -8.857 -17.475 1.00 3.13 N ATOM 133 CA TYR A 9 -6.586 -7.674 -17.945 1.00 24.14 C ATOM 134 C TYR A 9 -5.749 -6.414 -17.715 1.00 14.44 C ATOM 135 O TYR A 9 -5.934 -5.408 -18.399 1.00 34.23 O ATOM 136 CB TYR A 9 -7.865 -7.582 -17.110 1.00 64.50 C ATOM 137 CG TYR A 9 -7.630 -7.171 -15.655 1.00 72.02 C ATOM 138 CD1 TYR A 9 -6.625 -7.769 -14.922 1.00 73.22 C ATOM 139 CD2 TYR A 9 -8.424 -6.202 -15.076 1.00 5.32 C ATOM 140 CE1 TYR A 9 -6.405 -7.382 -13.553 1.00 4.01 C ATOM 141 CE2 TYR A 9 -8.203 -5.814 -13.707 1.00 22.55 C ATOM 142 CZ TYR A 9 -7.204 -6.424 -13.013 1.00 13.33 C ATOM 143 OH TYR A 9 -6.996 -6.058 -11.719 1.00 42.05 O ATOM 0 H TYR A 9 -6.470 -9.531 -16.981 1.00 3.13 H new ATOM 0 HA TYR A 9 -6.789 -7.747 -19.013 1.00 24.14 H new ATOM 0 HB2 TYR A 9 -8.540 -6.863 -17.575 1.00 64.50 H new ATOM 0 HB3 TYR A 9 -8.368 -8.549 -17.127 1.00 64.50 H new ATOM 0 HD1 TYR A 9 -6.004 -8.527 -15.375 1.00 73.22 H new ATOM 0 HD2 TYR A 9 -9.211 -5.735 -15.650 1.00 5.32 H new ATOM 0 HE1 TYR A 9 -5.623 -7.843 -12.968 1.00 4.01 H new ATOM 0 HE2 TYR A 9 -8.816 -5.056 -13.242 1.00 22.55 H new ATOM 0 HH TYR A 9 -6.113 -5.641 -11.635 1.00 42.05 H new ATOM 153 N TYR A 10 -4.847 -6.509 -16.749 1.00 52.30 N ATOM 154 CA TYR A 10 -3.982 -5.389 -16.420 1.00 40.52 C ATOM 155 C TYR A 10 -2.587 -5.872 -16.019 1.00 61.53 C ATOM 156 O TYR A 10 -1.822 -5.131 -15.404 1.00 61.32 O ATOM 157 CB TYR A 10 -4.631 -4.692 -15.223 1.00 2.14 C ATOM 158 CG TYR A 10 -4.163 -5.222 -13.866 1.00 2.02 C ATOM 159 CD1 TYR A 10 -3.831 -6.554 -13.722 1.00 73.14 C ATOM 160 CD2 TYR A 10 -4.072 -4.368 -12.785 1.00 72.23 C ATOM 161 CE1 TYR A 10 -3.391 -7.053 -12.445 1.00 62.15 C ATOM 162 CE2 TYR A 10 -3.632 -4.867 -11.508 1.00 63.24 C ATOM 163 CZ TYR A 10 -3.313 -6.185 -11.402 1.00 3.05 C ATOM 164 OH TYR A 10 -2.897 -6.656 -10.195 1.00 63.25 O ATOM 0 H TYR A 10 -4.697 -7.345 -16.184 1.00 52.30 H new ATOM 0 HA TYR A 10 -3.869 -4.727 -17.279 1.00 40.52 H new ATOM 0 HB2 TYR A 10 -4.418 -3.624 -15.278 1.00 2.14 H new ATOM 0 HB3 TYR A 10 -5.713 -4.805 -15.292 1.00 2.14 H new ATOM 0 HD1 TYR A 10 -3.901 -7.222 -14.568 1.00 73.14 H new ATOM 0 HD2 TYR A 10 -4.331 -3.326 -12.897 1.00 72.23 H new ATOM 0 HE1 TYR A 10 -3.129 -8.093 -12.319 1.00 62.15 H new ATOM 0 HE2 TYR A 10 -3.557 -4.210 -10.654 1.00 63.24 H new ATOM 0 HH TYR A 10 -2.280 -7.405 -10.331 1.00 63.25 H new ATOM 174 N CYS A 11 -2.298 -7.113 -16.384 1.00 53.02 N ATOM 175 CA CYS A 11 -1.009 -7.705 -16.070 1.00 42.43 C ATOM 176 C CYS A 11 0.081 -6.682 -16.396 1.00 2.51 C ATOM 177 O CYS A 11 0.405 -6.464 -17.562 1.00 62.55 O ATOM 178 CB CYS A 11 -0.795 -9.023 -16.816 1.00 61.31 C ATOM 179 SG CYS A 11 0.790 -9.144 -17.723 1.00 2.14 S ATOM 0 H CYS A 11 -2.935 -7.725 -16.894 1.00 53.02 H new ATOM 0 HA CYS A 11 -0.969 -7.953 -15.009 1.00 42.43 H new ATOM 0 HB2 CYS A 11 -0.851 -9.843 -16.100 1.00 61.31 H new ATOM 0 HB3 CYS A 11 -1.613 -9.161 -17.523 1.00 61.31 H new ATOM 184 N ARG A 12 0.617 -6.080 -15.344 1.00 32.01 N ATOM 185 CA ARG A 12 1.664 -5.085 -15.503 1.00 54.14 C ATOM 186 C ARG A 12 1.457 -4.301 -16.801 1.00 2.53 C ATOM 187 O ARG A 12 0.326 -4.120 -17.248 1.00 34.12 O ATOM 188 CB ARG A 12 3.047 -5.739 -15.525 1.00 75.15 C ATOM 189 CG ARG A 12 4.084 -4.852 -14.834 1.00 52.22 C ATOM 190 CD ARG A 12 5.432 -4.922 -15.554 1.00 40.53 C ATOM 191 NE ARG A 12 5.943 -3.555 -15.805 1.00 71.54 N ATOM 192 CZ ARG A 12 6.983 -3.277 -16.603 1.00 72.24 C ATOM 193 NH1 ARG A 12 7.629 -4.268 -17.232 1.00 74.45 N ATOM 194 NH2 ARG A 12 7.377 -2.008 -16.772 1.00 52.53 N ATOM 0 H ARG A 12 0.346 -6.262 -14.378 1.00 32.01 H new ATOM 0 HA ARG A 12 1.610 -4.407 -14.652 1.00 54.14 H new ATOM 0 HB2 ARG A 12 3.003 -6.708 -15.028 1.00 75.15 H new ATOM 0 HB3 ARG A 12 3.350 -5.923 -16.556 1.00 75.15 H new ATOM 0 HG2 ARG A 12 3.731 -3.821 -14.815 1.00 52.22 H new ATOM 0 HG3 ARG A 12 4.204 -5.167 -13.797 1.00 52.22 H new ATOM 0 HD2 ARG A 12 6.147 -5.482 -14.951 1.00 40.53 H new ATOM 0 HD3 ARG A 12 5.323 -5.457 -16.497 1.00 40.53 H new ATOM 0 HE ARG A 12 5.474 -2.777 -15.342 1.00 71.54 H new ATOM 0 HH11 ARG A 12 7.329 -5.234 -17.104 1.00 74.45 H new ATOM 0 HH12 ARG A 12 8.421 -4.056 -17.839 1.00 74.45 H new ATOM 0 HH21 ARG A 12 6.885 -1.253 -16.293 1.00 52.53 H new ATOM 0 HH22 ARG A 12 8.169 -1.796 -17.379 1.00 52.53 H new ATOM 208 N VAL A 13 2.568 -3.855 -17.369 1.00 23.33 N ATOM 209 CA VAL A 13 2.523 -3.094 -18.606 1.00 25.52 C ATOM 210 C VAL A 13 1.688 -1.831 -18.392 1.00 50.41 C ATOM 211 O VAL A 13 0.467 -1.857 -18.540 1.00 1.01 O ATOM 212 CB VAL A 13 1.998 -3.974 -19.742 1.00 54.32 C ATOM 213 CG1 VAL A 13 2.370 -3.388 -21.106 1.00 33.03 C ATOM 214 CG2 VAL A 13 2.507 -5.410 -19.605 1.00 11.13 C ATOM 0 H VAL A 13 3.505 -4.006 -16.995 1.00 23.33 H new ATOM 0 HA VAL A 13 3.524 -2.776 -18.896 1.00 25.52 H new ATOM 0 HB VAL A 13 0.910 -3.997 -19.672 1.00 54.32 H new ATOM 0 HG11 VAL A 13 1.985 -4.033 -21.896 1.00 33.03 H new ATOM 0 HG12 VAL A 13 1.936 -2.393 -21.205 1.00 33.03 H new ATOM 0 HG13 VAL A 13 3.455 -3.320 -21.189 1.00 33.03 H new ATOM 0 HG21 VAL A 13 2.119 -6.014 -20.425 1.00 11.13 H new ATOM 0 HG22 VAL A 13 3.597 -5.414 -19.636 1.00 11.13 H new ATOM 0 HG23 VAL A 13 2.169 -5.827 -18.656 1.00 11.13 H new ATOM 224 N ARG A 14 2.379 -0.754 -18.048 1.00 22.12 N ATOM 225 CA ARG A 14 1.716 0.517 -17.812 1.00 42.33 C ATOM 226 C ARG A 14 1.038 1.008 -19.093 1.00 61.42 C ATOM 227 O ARG A 14 -0.169 1.244 -19.109 1.00 61.25 O ATOM 228 CB ARG A 14 2.711 1.576 -17.332 1.00 54.44 C ATOM 229 CG ARG A 14 2.020 2.614 -16.445 1.00 44.42 C ATOM 230 CD ARG A 14 2.102 4.009 -17.068 1.00 40.43 C ATOM 231 NE ARG A 14 1.012 4.862 -16.544 1.00 41.41 N ATOM 232 CZ ARG A 14 0.696 6.066 -17.040 1.00 52.31 C ATOM 233 NH1 ARG A 14 1.384 6.567 -18.075 1.00 62.52 N ATOM 234 NH2 ARG A 14 -0.309 6.770 -16.501 1.00 10.20 N ATOM 0 H ARG A 14 3.392 -0.736 -17.927 1.00 22.12 H new ATOM 0 HA ARG A 14 0.966 0.361 -17.037 1.00 42.33 H new ATOM 0 HB2 ARG A 14 3.518 1.097 -16.777 1.00 54.44 H new ATOM 0 HB3 ARG A 14 3.164 2.070 -18.191 1.00 54.44 H new ATOM 0 HG2 ARG A 14 0.976 2.337 -16.301 1.00 44.42 H new ATOM 0 HG3 ARG A 14 2.486 2.624 -15.460 1.00 44.42 H new ATOM 0 HD2 ARG A 14 3.068 4.460 -16.843 1.00 40.43 H new ATOM 0 HD3 ARG A 14 2.029 3.937 -18.153 1.00 40.43 H new ATOM 0 HE ARG A 14 0.467 4.511 -15.756 1.00 41.41 H new ATOM 0 HH11 ARG A 14 2.149 6.032 -18.486 1.00 62.52 H new ATOM 0 HH12 ARG A 14 1.143 7.484 -18.452 1.00 62.52 H new ATOM 0 HH21 ARG A 14 -0.833 6.389 -15.713 1.00 10.20 H new ATOM 0 HH22 ARG A 14 -0.550 7.687 -16.879 1.00 10.20 H new ATOM 248 N GLY A 15 1.844 1.146 -20.136 1.00 10.03 N ATOM 249 CA GLY A 15 1.337 1.604 -21.418 1.00 72.11 C ATOM 250 C GLY A 15 0.921 0.422 -22.297 1.00 1.41 C ATOM 251 O GLY A 15 1.769 -0.249 -22.882 1.00 63.21 O ATOM 0 H GLY A 15 2.845 0.949 -20.119 1.00 10.03 H new ATOM 0 HA2 GLY A 15 0.483 2.263 -21.261 1.00 72.11 H new ATOM 0 HA3 GLY A 15 2.102 2.189 -21.928 1.00 72.11 H new ATOM 255 N ALA A 16 -0.384 0.205 -22.362 1.00 32.23 N ATOM 256 CA ALA A 16 -0.923 -0.884 -23.159 1.00 43.02 C ATOM 257 C ALA A 16 -0.908 -2.172 -22.333 1.00 3.41 C ATOM 258 O ALA A 16 0.111 -2.858 -22.264 1.00 50.44 O ATOM 259 CB ALA A 16 -0.120 -1.013 -24.455 1.00 63.41 C ATOM 0 H ALA A 16 -1.084 0.765 -21.876 1.00 32.23 H new ATOM 0 HA ALA A 16 -1.958 -0.682 -23.435 1.00 43.02 H new ATOM 0 HB1 ALA A 16 -0.524 -1.830 -25.053 1.00 63.41 H new ATOM 0 HB2 ALA A 16 -0.187 -0.083 -25.019 1.00 63.41 H new ATOM 0 HB3 ALA A 16 0.924 -1.219 -24.217 1.00 63.41 H new ATOM 265 N ILE A 17 -2.049 -2.461 -21.726 1.00 14.30 N ATOM 266 CA ILE A 17 -2.180 -3.654 -20.907 1.00 54.20 C ATOM 267 C ILE A 17 -1.419 -4.806 -21.566 1.00 5.42 C ATOM 268 O ILE A 17 -0.754 -5.585 -20.885 1.00 35.34 O ATOM 269 CB ILE A 17 -3.655 -3.963 -20.643 1.00 73.43 C ATOM 270 CG1 ILE A 17 -4.449 -4.005 -21.951 1.00 31.23 C ATOM 271 CG2 ILE A 17 -4.253 -2.973 -19.641 1.00 63.24 C ATOM 272 CD1 ILE A 17 -5.951 -3.891 -21.684 1.00 13.11 C ATOM 0 H ILE A 17 -2.892 -1.889 -21.785 1.00 14.30 H new ATOM 0 HA ILE A 17 -1.731 -3.494 -19.927 1.00 54.20 H new ATOM 0 HB ILE A 17 -3.721 -4.954 -20.194 1.00 73.43 H new ATOM 0 HG12 ILE A 17 -4.129 -3.191 -22.601 1.00 31.23 H new ATOM 0 HG13 ILE A 17 -4.239 -4.936 -22.478 1.00 31.23 H new ATOM 0 HG21 ILE A 17 -5.302 -3.216 -19.472 1.00 63.24 H new ATOM 0 HG22 ILE A 17 -3.709 -3.036 -18.698 1.00 63.24 H new ATOM 0 HG23 ILE A 17 -4.174 -1.961 -20.038 1.00 63.24 H new ATOM 0 HD11 ILE A 17 -6.492 -3.923 -22.630 1.00 13.11 H new ATOM 0 HD12 ILE A 17 -6.272 -4.720 -21.053 1.00 13.11 H new ATOM 0 HD13 ILE A 17 -6.160 -2.948 -21.178 1.00 13.11 H new ATOM 284 N CYS A 18 -1.540 -4.876 -22.883 1.00 62.03 N ATOM 285 CA CYS A 18 -0.871 -5.919 -23.642 1.00 21.43 C ATOM 286 C CYS A 18 -0.236 -5.282 -24.879 1.00 53.13 C ATOM 287 O CYS A 18 -0.508 -4.124 -25.194 1.00 70.31 O ATOM 288 CB CYS A 18 -1.830 -7.053 -24.012 1.00 3.13 C ATOM 289 SG CYS A 18 -2.311 -8.137 -22.618 1.00 3.21 S ATOM 0 H CYS A 18 -2.092 -4.227 -23.444 1.00 62.03 H new ATOM 0 HA CYS A 18 -0.093 -6.375 -23.030 1.00 21.43 H new ATOM 0 HB2 CYS A 18 -2.732 -6.620 -24.445 1.00 3.13 H new ATOM 0 HB3 CYS A 18 -1.366 -7.664 -24.786 1.00 3.13 H new ATOM 294 N HIS A 19 0.597 -6.065 -25.548 1.00 22.43 N ATOM 295 CA HIS A 19 1.273 -5.592 -26.744 1.00 13.21 C ATOM 296 C HIS A 19 0.306 -4.751 -27.580 1.00 2.50 C ATOM 297 O HIS A 19 -0.855 -5.118 -27.750 1.00 71.11 O ATOM 298 CB HIS A 19 1.872 -6.761 -27.528 1.00 41.10 C ATOM 299 CG HIS A 19 2.615 -6.347 -28.776 1.00 5.45 C ATOM 300 ND1 HIS A 19 2.082 -5.479 -29.713 1.00 20.41 N ATOM 301 CD2 HIS A 19 3.856 -6.689 -29.229 1.00 14.50 C ATOM 302 CE1 HIS A 19 2.969 -5.315 -30.683 1.00 3.30 C ATOM 303 NE2 HIS A 19 4.068 -6.065 -30.381 1.00 75.35 N ATOM 0 H HIS A 19 0.819 -7.025 -25.284 1.00 22.43 H new ATOM 0 HA HIS A 19 2.110 -4.952 -26.465 1.00 13.21 H new ATOM 0 HB2 HIS A 19 2.553 -7.310 -26.878 1.00 41.10 H new ATOM 0 HB3 HIS A 19 1.072 -7.447 -27.805 1.00 41.10 H new ATOM 0 HD1 HIS A 19 1.162 -5.040 -29.665 1.00 20.41 H new ATOM 0 HD2 HIS A 19 4.548 -7.354 -28.734 1.00 14.50 H new ATOM 0 HE1 HIS A 19 2.844 -4.696 -31.559 1.00 3.30 H new ATOM 312 N PRO A 20 0.835 -3.608 -28.093 1.00 5.40 N ATOM 313 CA PRO A 20 0.033 -2.711 -28.907 1.00 52.12 C ATOM 314 C PRO A 20 -0.177 -3.284 -30.310 1.00 74.31 C ATOM 315 O PRO A 20 0.735 -3.874 -30.887 1.00 2.13 O ATOM 316 CB PRO A 20 0.794 -1.395 -28.911 1.00 63.41 C ATOM 317 CG PRO A 20 2.215 -1.735 -28.491 1.00 42.01 C ATOM 318 CD PRO A 20 2.207 -3.140 -27.912 1.00 72.32 C ATOM 0 HA PRO A 20 -0.973 -2.572 -28.512 1.00 52.12 H new ATOM 0 HB2 PRO A 20 0.778 -0.937 -29.900 1.00 63.41 H new ATOM 0 HB3 PRO A 20 0.343 -0.681 -28.222 1.00 63.41 H new ATOM 0 HG2 PRO A 20 2.889 -1.678 -29.345 1.00 42.01 H new ATOM 0 HG3 PRO A 20 2.576 -1.020 -27.752 1.00 42.01 H new ATOM 0 HD2 PRO A 20 2.917 -3.785 -28.429 1.00 72.32 H new ATOM 0 HD3 PRO A 20 2.488 -3.136 -26.859 1.00 72.32 H new ATOM 326 N VAL A 21 -1.385 -3.091 -30.819 1.00 34.13 N ATOM 327 CA VAL A 21 -1.727 -3.581 -32.143 1.00 70.51 C ATOM 328 C VAL A 21 -2.037 -5.078 -32.064 1.00 3.30 C ATOM 329 O VAL A 21 -3.141 -5.505 -32.398 1.00 65.30 O ATOM 330 CB VAL A 21 -0.603 -3.255 -33.128 1.00 43.12 C ATOM 331 CG1 VAL A 21 -1.103 -3.320 -34.572 1.00 52.25 C ATOM 332 CG2 VAL A 21 0.014 -1.889 -32.822 1.00 44.34 C ATOM 0 H VAL A 21 -2.139 -2.602 -30.338 1.00 34.13 H new ATOM 0 HA VAL A 21 -2.622 -3.083 -32.515 1.00 70.51 H new ATOM 0 HB VAL A 21 0.176 -4.009 -33.010 1.00 43.12 H new ATOM 0 HG11 VAL A 21 -0.284 -3.084 -35.252 1.00 52.25 H new ATOM 0 HG12 VAL A 21 -1.473 -4.323 -34.784 1.00 52.25 H new ATOM 0 HG13 VAL A 21 -1.909 -2.599 -34.711 1.00 52.25 H new ATOM 0 HG21 VAL A 21 0.810 -1.681 -33.537 1.00 44.34 H new ATOM 0 HG22 VAL A 21 -0.753 -1.118 -32.899 1.00 44.34 H new ATOM 0 HG23 VAL A 21 0.424 -1.893 -31.812 1.00 44.34 H new ATOM 342 N PHE A 22 -1.042 -5.833 -31.620 1.00 14.50 N ATOM 343 CA PHE A 22 -1.195 -7.272 -31.493 1.00 2.03 C ATOM 344 C PHE A 22 -0.140 -7.854 -30.549 1.00 14.42 C ATOM 345 O PHE A 22 0.372 -7.153 -29.678 1.00 2.24 O ATOM 346 CB PHE A 22 -0.997 -7.868 -32.888 1.00 52.30 C ATOM 347 CG PHE A 22 0.464 -8.157 -33.240 1.00 55.52 C ATOM 348 CD1 PHE A 22 1.457 -7.414 -32.682 1.00 41.15 C ATOM 349 CD2 PHE A 22 0.768 -9.156 -34.111 1.00 3.22 C ATOM 350 CE1 PHE A 22 2.813 -7.682 -33.009 1.00 54.13 C ATOM 351 CE2 PHE A 22 2.124 -9.424 -34.438 1.00 11.13 C ATOM 352 CZ PHE A 22 3.118 -8.681 -33.880 1.00 75.20 C ATOM 0 H PHE A 22 -0.128 -5.475 -31.344 1.00 14.50 H new ATOM 0 HA PHE A 22 -2.178 -7.507 -31.086 1.00 2.03 H new ATOM 0 HB2 PHE A 22 -1.567 -8.794 -32.961 1.00 52.30 H new ATOM 0 HB3 PHE A 22 -1.409 -7.181 -33.627 1.00 52.30 H new ATOM 0 HD1 PHE A 22 1.215 -6.621 -31.991 1.00 41.15 H new ATOM 0 HD2 PHE A 22 -0.021 -9.745 -34.554 1.00 3.22 H new ATOM 0 HE1 PHE A 22 3.602 -7.092 -32.566 1.00 54.13 H new ATOM 0 HE2 PHE A 22 2.366 -10.217 -35.130 1.00 11.13 H new ATOM 0 HZ PHE A 22 4.149 -8.885 -34.129 1.00 75.20 H new ATOM 362 N CYS A 23 0.152 -9.129 -30.754 1.00 61.41 N ATOM 363 CA CYS A 23 1.136 -9.813 -29.932 1.00 61.33 C ATOM 364 C CYS A 23 1.860 -10.841 -30.805 1.00 34.15 C ATOM 365 O CYS A 23 1.222 -11.621 -31.510 1.00 34.02 O ATOM 366 CB CYS A 23 0.495 -10.459 -28.702 1.00 42.11 C ATOM 367 SG CYS A 23 1.220 -9.947 -27.102 1.00 15.45 S ATOM 0 H CYS A 23 -0.275 -9.707 -31.478 1.00 61.41 H new ATOM 0 HA CYS A 23 1.857 -9.092 -29.548 1.00 61.33 H new ATOM 0 HB2 CYS A 23 -0.569 -10.220 -28.696 1.00 42.11 H new ATOM 0 HB3 CYS A 23 0.578 -11.542 -28.793 1.00 42.11 H new ATOM 372 N PRO A 24 3.217 -10.808 -30.726 1.00 10.11 N ATOM 373 CA PRO A 24 4.034 -11.727 -31.500 1.00 1.03 C ATOM 374 C PRO A 24 3.999 -13.133 -30.897 1.00 0.23 C ATOM 375 O PRO A 24 3.024 -13.510 -30.249 1.00 74.34 O ATOM 376 CB PRO A 24 5.425 -11.114 -31.497 1.00 61.24 C ATOM 377 CG PRO A 24 5.443 -10.126 -30.342 1.00 64.24 C ATOM 378 CD PRO A 24 4.007 -9.898 -29.901 1.00 52.05 C ATOM 0 HA PRO A 24 3.672 -11.855 -32.520 1.00 1.03 H new ATOM 0 HB2 PRO A 24 6.189 -11.880 -31.367 1.00 61.24 H new ATOM 0 HB3 PRO A 24 5.633 -10.613 -32.443 1.00 61.24 H new ATOM 0 HG2 PRO A 24 6.039 -10.515 -29.516 1.00 64.24 H new ATOM 0 HG3 PRO A 24 5.901 -9.186 -30.651 1.00 64.24 H new ATOM 0 HD2 PRO A 24 3.880 -10.114 -28.840 1.00 52.05 H new ATOM 0 HD3 PRO A 24 3.705 -8.862 -30.054 1.00 52.05 H new ATOM 386 N ARG A 25 5.075 -13.869 -31.131 1.00 22.34 N ATOM 387 CA ARG A 25 5.180 -15.225 -30.618 1.00 71.15 C ATOM 388 C ARG A 25 6.556 -15.450 -29.990 1.00 24.14 C ATOM 389 O ARG A 25 7.494 -14.700 -30.256 1.00 25.41 O ATOM 390 CB ARG A 25 4.961 -16.252 -31.731 1.00 31.51 C ATOM 391 CG ARG A 25 3.530 -16.794 -31.703 1.00 62.12 C ATOM 392 CD ARG A 25 3.181 -17.487 -33.022 1.00 32.44 C ATOM 393 NE ARG A 25 3.347 -18.951 -32.883 1.00 70.50 N ATOM 394 CZ ARG A 25 2.513 -19.740 -32.192 1.00 75.12 C ATOM 395 NH1 ARG A 25 1.449 -19.211 -31.573 1.00 12.40 N ATOM 396 NH2 ARG A 25 2.742 -21.059 -32.121 1.00 11.54 N ATOM 0 H ARG A 25 5.882 -13.553 -31.669 1.00 22.34 H new ATOM 0 HA ARG A 25 4.406 -15.354 -29.861 1.00 71.15 H new ATOM 0 HB2 ARG A 25 5.161 -15.793 -32.699 1.00 31.51 H new ATOM 0 HB3 ARG A 25 5.667 -17.074 -31.616 1.00 31.51 H new ATOM 0 HG2 ARG A 25 3.420 -17.498 -30.878 1.00 62.12 H new ATOM 0 HG3 ARG A 25 2.831 -15.977 -31.521 1.00 62.12 H new ATOM 0 HD2 ARG A 25 2.154 -17.254 -33.304 1.00 32.44 H new ATOM 0 HD3 ARG A 25 3.823 -17.114 -33.820 1.00 32.44 H new ATOM 0 HE ARG A 25 4.147 -19.387 -33.342 1.00 70.50 H new ATOM 0 HH11 ARG A 25 1.274 -18.208 -31.628 1.00 12.40 H new ATOM 0 HH12 ARG A 25 0.814 -19.812 -31.047 1.00 12.40 H new ATOM 0 HH21 ARG A 25 3.551 -21.462 -32.593 1.00 11.54 H new ATOM 0 HH22 ARG A 25 2.107 -21.659 -31.595 1.00 11.54 H new ATOM 410 N ARG A 26 6.634 -16.486 -29.167 1.00 13.10 N ATOM 411 CA ARG A 26 7.880 -16.819 -28.498 1.00 52.00 C ATOM 412 C ARG A 26 8.175 -15.806 -27.390 1.00 41.44 C ATOM 413 O ARG A 26 9.066 -16.020 -26.570 1.00 12.24 O ATOM 414 CB ARG A 26 9.047 -16.838 -29.487 1.00 24.35 C ATOM 415 CG ARG A 26 9.843 -18.140 -29.370 1.00 1.02 C ATOM 416 CD ARG A 26 10.561 -18.464 -30.682 1.00 14.42 C ATOM 417 NE ARG A 26 9.793 -19.475 -31.442 1.00 52.45 N ATOM 418 CZ ARG A 26 10.139 -19.924 -32.657 1.00 10.34 C ATOM 419 NH1 ARG A 26 11.242 -19.454 -33.255 1.00 70.22 N ATOM 420 NH2 ARG A 26 9.382 -20.842 -33.272 1.00 60.41 N ATOM 0 H ARG A 26 5.854 -17.106 -28.948 1.00 13.10 H new ATOM 0 HA ARG A 26 7.769 -17.813 -28.065 1.00 52.00 H new ATOM 0 HB2 ARG A 26 8.669 -16.729 -30.503 1.00 24.35 H new ATOM 0 HB3 ARG A 26 9.703 -15.988 -29.298 1.00 24.35 H new ATOM 0 HG2 ARG A 26 10.572 -18.054 -28.564 1.00 1.02 H new ATOM 0 HG3 ARG A 26 9.172 -18.958 -29.107 1.00 1.02 H new ATOM 0 HD2 ARG A 26 10.675 -17.558 -31.277 1.00 14.42 H new ATOM 0 HD3 ARG A 26 11.564 -18.837 -30.475 1.00 14.42 H new ATOM 0 HE ARG A 26 8.948 -19.854 -31.015 1.00 52.45 H new ATOM 0 HH11 ARG A 26 11.818 -18.755 -32.786 1.00 70.22 H new ATOM 0 HH12 ARG A 26 11.506 -19.795 -34.179 1.00 70.22 H new ATOM 0 HH21 ARG A 26 8.542 -21.199 -32.816 1.00 60.41 H new ATOM 0 HH22 ARG A 26 9.645 -21.184 -34.196 1.00 60.41 H new ATOM 434 N TYR A 27 7.410 -14.724 -27.403 1.00 5.31 N ATOM 435 CA TYR A 27 7.579 -13.677 -26.410 1.00 11.44 C ATOM 436 C TYR A 27 7.578 -14.258 -24.994 1.00 63.24 C ATOM 437 O TYR A 27 8.585 -14.802 -24.543 1.00 34.25 O ATOM 438 CB TYR A 27 6.373 -12.748 -26.567 1.00 63.02 C ATOM 439 CG TYR A 27 5.069 -13.473 -26.904 1.00 61.34 C ATOM 440 CD1 TYR A 27 4.914 -14.804 -26.574 1.00 21.25 C ATOM 441 CD2 TYR A 27 4.047 -12.797 -27.540 1.00 5.34 C ATOM 442 CE1 TYR A 27 3.687 -15.487 -26.891 1.00 54.20 C ATOM 443 CE2 TYR A 27 2.820 -13.479 -27.857 1.00 70.41 C ATOM 444 CZ TYR A 27 2.700 -14.791 -27.517 1.00 42.22 C ATOM 445 OH TYR A 27 1.541 -15.435 -27.817 1.00 32.50 O ATOM 0 H TYR A 27 6.672 -14.550 -28.085 1.00 5.31 H new ATOM 0 HA TYR A 27 8.527 -13.160 -26.556 1.00 11.44 H new ATOM 0 HB2 TYR A 27 6.236 -12.187 -25.642 1.00 63.02 H new ATOM 0 HB3 TYR A 27 6.586 -12.022 -27.352 1.00 63.02 H new ATOM 0 HD1 TYR A 27 5.714 -15.334 -26.078 1.00 21.25 H new ATOM 0 HD2 TYR A 27 4.168 -11.756 -27.800 1.00 5.34 H new ATOM 0 HE1 TYR A 27 3.553 -16.528 -26.638 1.00 54.20 H new ATOM 0 HE2 TYR A 27 2.013 -12.961 -28.354 1.00 70.41 H new ATOM 0 HH TYR A 27 0.927 -14.814 -28.261 1.00 32.50 H new ATOM 455 N LYS A 28 6.438 -14.123 -24.334 1.00 75.42 N ATOM 456 CA LYS A 28 6.293 -14.629 -22.980 1.00 14.44 C ATOM 457 C LYS A 28 4.987 -14.102 -22.380 1.00 71.25 C ATOM 458 O LYS A 28 4.945 -12.991 -21.855 1.00 34.04 O ATOM 459 CB LYS A 28 7.531 -14.292 -22.147 1.00 1.12 C ATOM 460 CG LYS A 28 8.465 -15.499 -22.041 1.00 5.10 C ATOM 461 CD LYS A 28 9.931 -15.063 -22.083 1.00 4.33 C ATOM 462 CE LYS A 28 10.843 -16.237 -22.444 1.00 32.32 C ATOM 463 NZ LYS A 28 12.125 -16.143 -21.710 1.00 72.32 N ATOM 0 H LYS A 28 5.606 -13.670 -24.712 1.00 75.42 H new ATOM 0 HA LYS A 28 6.226 -15.717 -22.985 1.00 14.44 H new ATOM 0 HB2 LYS A 28 8.062 -13.455 -22.601 1.00 1.12 H new ATOM 0 HB3 LYS A 28 7.227 -13.974 -21.150 1.00 1.12 H new ATOM 0 HG2 LYS A 28 8.268 -16.036 -21.113 1.00 5.10 H new ATOM 0 HG3 LYS A 28 8.264 -16.192 -22.858 1.00 5.10 H new ATOM 0 HD2 LYS A 28 10.055 -14.264 -22.813 1.00 4.33 H new ATOM 0 HD3 LYS A 28 10.221 -14.657 -21.114 1.00 4.33 H new ATOM 0 HE2 LYS A 28 10.347 -17.177 -22.203 1.00 32.32 H new ATOM 0 HE3 LYS A 28 11.031 -16.242 -23.518 1.00 32.32 H new ATOM 0 HZ1 LYS A 28 12.732 -16.948 -21.967 1.00 72.32 H new ATOM 0 HZ2 LYS A 28 12.604 -15.254 -21.960 1.00 72.32 H new ATOM 0 HZ3 LYS A 28 11.941 -16.161 -20.687 1.00 72.32 H new ATOM 477 N GLN A 29 3.953 -14.925 -22.480 1.00 63.11 N ATOM 478 CA GLN A 29 2.650 -14.556 -21.955 1.00 33.34 C ATOM 479 C GLN A 29 2.724 -14.363 -20.439 1.00 11.43 C ATOM 480 O GLN A 29 3.127 -15.270 -19.712 1.00 75.04 O ATOM 481 CB GLN A 29 1.595 -15.601 -22.323 1.00 34.22 C ATOM 482 CG GLN A 29 0.204 -15.164 -21.858 1.00 1.32 C ATOM 483 CD GLN A 29 -0.275 -16.019 -20.683 1.00 54.12 C ATOM 484 OE1 GLN A 29 0.245 -17.087 -20.406 1.00 43.11 O ATOM 485 NE2 GLN A 29 -1.294 -15.491 -20.010 1.00 73.54 N ATOM 0 H GLN A 29 3.992 -15.846 -22.917 1.00 63.11 H new ATOM 0 HA GLN A 29 2.352 -13.611 -22.408 1.00 33.34 H new ATOM 0 HB2 GLN A 29 1.590 -15.754 -23.402 1.00 34.22 H new ATOM 0 HB3 GLN A 29 1.851 -16.557 -21.867 1.00 34.22 H new ATOM 0 HG2 GLN A 29 0.228 -14.115 -21.563 1.00 1.32 H new ATOM 0 HG3 GLN A 29 -0.502 -15.247 -22.684 1.00 1.32 H new ATOM 0 HE21 GLN A 29 -1.683 -14.592 -20.295 1.00 73.54 H new ATOM 0 HE22 GLN A 29 -1.687 -15.985 -19.209 1.00 73.54 H new ATOM 494 N ILE A 30 2.329 -13.174 -20.006 1.00 62.21 N ATOM 495 CA ILE A 30 2.346 -12.850 -18.590 1.00 10.12 C ATOM 496 C ILE A 30 0.927 -12.506 -18.133 1.00 33.51 C ATOM 497 O ILE A 30 0.688 -12.290 -16.946 1.00 4.42 O ATOM 498 CB ILE A 30 3.368 -11.747 -18.305 1.00 34.24 C ATOM 499 CG1 ILE A 30 4.640 -11.952 -19.129 1.00 22.42 C ATOM 500 CG2 ILE A 30 3.664 -11.649 -16.807 1.00 3.31 C ATOM 501 CD1 ILE A 30 5.178 -13.375 -18.962 1.00 3.13 C ATOM 0 H ILE A 30 1.995 -12.424 -20.611 1.00 62.21 H new ATOM 0 HA ILE A 30 2.670 -13.712 -18.006 1.00 10.12 H new ATOM 0 HB ILE A 30 2.937 -10.794 -18.611 1.00 34.24 H new ATOM 0 HG12 ILE A 30 4.431 -11.760 -20.181 1.00 22.42 H new ATOM 0 HG13 ILE A 30 5.399 -11.234 -18.818 1.00 22.42 H new ATOM 0 HG21 ILE A 30 4.393 -10.858 -16.631 1.00 3.31 H new ATOM 0 HG22 ILE A 30 2.744 -11.421 -16.269 1.00 3.31 H new ATOM 0 HG23 ILE A 30 4.066 -12.598 -16.453 1.00 3.31 H new ATOM 0 HD11 ILE A 30 6.083 -13.494 -19.558 1.00 3.13 H new ATOM 0 HD12 ILE A 30 5.409 -13.556 -17.912 1.00 3.13 H new ATOM 0 HD13 ILE A 30 4.426 -14.090 -19.296 1.00 3.13 H new ATOM 513 N GLY A 31 0.021 -12.468 -19.099 1.00 44.34 N ATOM 514 CA GLY A 31 -1.368 -12.154 -18.811 1.00 61.32 C ATOM 515 C GLY A 31 -2.043 -11.497 -20.017 1.00 11.24 C ATOM 516 O GLY A 31 -1.522 -10.533 -20.575 1.00 11.51 O ATOM 0 H GLY A 31 0.222 -12.650 -20.082 1.00 44.34 H new ATOM 0 HA2 GLY A 31 -1.902 -13.065 -18.542 1.00 61.32 H new ATOM 0 HA3 GLY A 31 -1.423 -11.487 -17.951 1.00 61.32 H new ATOM 520 N THR A 32 -3.193 -12.045 -20.382 1.00 44.34 N ATOM 521 CA THR A 32 -3.944 -11.523 -21.511 1.00 74.43 C ATOM 522 C THR A 32 -4.700 -10.255 -21.109 1.00 64.10 C ATOM 523 O THR A 32 -5.123 -10.118 -19.962 1.00 52.25 O ATOM 524 CB THR A 32 -4.858 -12.637 -22.026 1.00 33.55 C ATOM 525 OG1 THR A 32 -5.264 -13.326 -20.846 1.00 14.32 O ATOM 526 CG2 THR A 32 -4.098 -13.694 -22.830 1.00 52.21 C ATOM 0 H THR A 32 -3.623 -12.844 -19.916 1.00 44.34 H new ATOM 0 HA THR A 32 -3.281 -11.225 -22.323 1.00 74.43 H new ATOM 0 HB THR A 32 -5.643 -12.204 -22.646 1.00 33.55 H new ATOM 0 HG1 THR A 32 -5.861 -14.064 -21.088 1.00 14.32 H new ATOM 0 HG21 THR A 32 -4.793 -14.461 -23.172 1.00 52.21 H new ATOM 0 HG22 THR A 32 -3.624 -13.224 -23.692 1.00 52.21 H new ATOM 0 HG23 THR A 32 -3.335 -14.151 -22.200 1.00 52.21 H new ATOM 534 N CYS A 33 -4.845 -9.360 -22.075 1.00 72.10 N ATOM 535 CA CYS A 33 -5.542 -8.108 -21.836 1.00 41.41 C ATOM 536 C CYS A 33 -5.820 -7.447 -23.188 1.00 34.32 C ATOM 537 O CYS A 33 -5.014 -7.550 -24.111 1.00 4.24 O ATOM 538 CB CYS A 33 -4.750 -7.188 -20.904 1.00 65.43 C ATOM 539 SG CYS A 33 -2.931 -7.344 -21.037 1.00 50.02 S ATOM 0 H CYS A 33 -4.492 -9.477 -23.025 1.00 72.10 H new ATOM 0 HA CYS A 33 -6.486 -8.306 -21.328 1.00 41.41 H new ATOM 0 HB2 CYS A 33 -5.028 -6.155 -21.113 1.00 65.43 H new ATOM 0 HB3 CYS A 33 -5.044 -7.395 -19.875 1.00 65.43 H new ATOM 544 N GLY A 34 -6.965 -6.784 -23.262 1.00 30.31 N ATOM 545 CA GLY A 34 -7.360 -6.107 -24.486 1.00 21.35 C ATOM 546 C GLY A 34 -8.326 -6.969 -25.302 1.00 3.14 C ATOM 547 O GLY A 34 -9.237 -7.582 -24.747 1.00 43.21 O ATOM 0 H GLY A 34 -7.632 -6.701 -22.494 1.00 30.31 H new ATOM 0 HA2 GLY A 34 -7.833 -5.155 -24.243 1.00 21.35 H new ATOM 0 HA3 GLY A 34 -6.476 -5.881 -25.082 1.00 21.35 H new ATOM 551 N LEU A 35 -8.094 -6.988 -26.606 1.00 4.01 N ATOM 552 CA LEU A 35 -8.932 -7.764 -27.504 1.00 23.21 C ATOM 553 C LEU A 35 -8.320 -9.154 -27.691 1.00 74.21 C ATOM 554 O LEU A 35 -7.312 -9.482 -27.068 1.00 42.20 O ATOM 555 CB LEU A 35 -9.155 -7.009 -28.816 1.00 2.24 C ATOM 556 CG LEU A 35 -8.807 -5.519 -28.799 1.00 13.21 C ATOM 557 CD1 LEU A 35 -7.360 -5.288 -29.239 1.00 74.44 C ATOM 558 CD2 LEU A 35 -9.798 -4.715 -29.643 1.00 73.23 C ATOM 0 H LEU A 35 -7.337 -6.478 -27.062 1.00 4.01 H new ATOM 0 HA LEU A 35 -9.923 -7.906 -27.073 1.00 23.21 H new ATOM 0 HB2 LEU A 35 -8.564 -7.491 -29.595 1.00 2.24 H new ATOM 0 HB3 LEU A 35 -10.202 -7.114 -29.099 1.00 2.24 H new ATOM 0 HG LEU A 35 -8.892 -5.160 -27.773 1.00 13.21 H new ATOM 0 HD11 LEU A 35 -7.139 -4.221 -29.218 1.00 74.44 H new ATOM 0 HD12 LEU A 35 -6.686 -5.812 -28.561 1.00 74.44 H new ATOM 0 HD13 LEU A 35 -7.223 -5.667 -30.252 1.00 74.44 H new ATOM 0 HD21 LEU A 35 -9.528 -3.659 -29.614 1.00 73.23 H new ATOM 0 HD22 LEU A 35 -9.769 -5.069 -30.674 1.00 73.23 H new ATOM 0 HD23 LEU A 35 -10.804 -4.843 -29.244 1.00 73.23 H new ATOM 570 N PRO A 36 -8.974 -9.955 -28.575 1.00 62.10 N ATOM 571 CA PRO A 36 -8.505 -11.302 -28.852 1.00 73.31 C ATOM 572 C PRO A 36 -7.260 -11.278 -29.741 1.00 54.03 C ATOM 573 O PRO A 36 -7.369 -11.261 -30.966 1.00 44.45 O ATOM 574 CB PRO A 36 -9.687 -12.004 -29.503 1.00 5.52 C ATOM 575 CG PRO A 36 -10.611 -10.899 -29.988 1.00 14.01 C ATOM 576 CD PRO A 36 -10.171 -9.601 -29.331 1.00 53.32 C ATOM 0 HA PRO A 36 -8.190 -11.831 -27.952 1.00 73.31 H new ATOM 0 HB2 PRO A 36 -9.360 -12.632 -30.332 1.00 5.52 H new ATOM 0 HB3 PRO A 36 -10.196 -12.654 -28.791 1.00 5.52 H new ATOM 0 HG2 PRO A 36 -10.565 -10.812 -31.074 1.00 14.01 H new ATOM 0 HG3 PRO A 36 -11.645 -11.126 -29.730 1.00 14.01 H new ATOM 0 HD2 PRO A 36 -9.957 -8.834 -30.075 1.00 53.32 H new ATOM 0 HD3 PRO A 36 -10.949 -9.204 -28.678 1.00 53.32 H new ATOM 584 N GLY A 37 -6.107 -11.278 -29.090 1.00 1.33 N ATOM 585 CA GLY A 37 -4.843 -11.256 -29.806 1.00 22.01 C ATOM 586 C GLY A 37 -3.804 -10.417 -29.059 1.00 63.10 C ATOM 587 O GLY A 37 -2.616 -10.469 -29.374 1.00 22.51 O ATOM 0 H GLY A 37 -6.021 -11.293 -28.074 1.00 1.33 H new ATOM 0 HA2 GLY A 37 -4.473 -12.274 -29.929 1.00 22.01 H new ATOM 0 HA3 GLY A 37 -4.994 -10.848 -30.806 1.00 22.01 H new ATOM 591 N THR A 38 -4.289 -9.663 -28.084 1.00 31.13 N ATOM 592 CA THR A 38 -3.417 -8.814 -27.289 1.00 73.35 C ATOM 593 C THR A 38 -3.157 -9.448 -25.922 1.00 32.33 C ATOM 594 O THR A 38 -4.047 -9.489 -25.073 1.00 63.01 O ATOM 595 CB THR A 38 -4.057 -7.427 -27.204 1.00 72.25 C ATOM 596 OG1 THR A 38 -4.547 -7.190 -28.521 1.00 52.43 O ATOM 597 CG2 THR A 38 -3.026 -6.319 -26.985 1.00 44.31 C ATOM 0 H THR A 38 -5.275 -9.622 -27.826 1.00 31.13 H new ATOM 0 HA THR A 38 -2.437 -8.708 -27.754 1.00 73.35 H new ATOM 0 HB THR A 38 -4.784 -7.412 -26.392 1.00 72.25 H new ATOM 0 HG1 THR A 38 -4.534 -6.228 -28.707 1.00 52.43 H new ATOM 0 HG21 THR A 38 -3.533 -5.356 -26.932 1.00 44.31 H new ATOM 0 HG22 THR A 38 -2.491 -6.499 -26.053 1.00 44.31 H new ATOM 0 HG23 THR A 38 -2.318 -6.312 -27.814 1.00 44.31 H new ATOM 605 N LYS A 39 -1.934 -9.927 -25.750 1.00 61.41 N ATOM 606 CA LYS A 39 -1.545 -10.558 -24.500 1.00 15.42 C ATOM 607 C LYS A 39 -0.297 -9.864 -23.950 1.00 54.03 C ATOM 608 O LYS A 39 0.314 -9.045 -24.635 1.00 23.32 O ATOM 609 CB LYS A 39 -1.377 -12.066 -24.690 1.00 31.41 C ATOM 610 CG LYS A 39 -0.417 -12.370 -25.842 1.00 31.21 C ATOM 611 CD LYS A 39 1.032 -12.408 -25.353 1.00 20.05 C ATOM 612 CE LYS A 39 1.324 -13.711 -24.605 1.00 3.51 C ATOM 613 NZ LYS A 39 0.855 -14.875 -25.389 1.00 44.32 N ATOM 0 H LYS A 39 -1.199 -9.891 -26.456 1.00 61.41 H new ATOM 0 HA LYS A 39 -2.331 -10.440 -23.754 1.00 15.42 H new ATOM 0 HB2 LYS A 39 -0.999 -12.512 -23.770 1.00 31.41 H new ATOM 0 HB3 LYS A 39 -2.347 -12.521 -24.890 1.00 31.41 H new ATOM 0 HG2 LYS A 39 -0.677 -13.327 -26.294 1.00 31.21 H new ATOM 0 HG3 LYS A 39 -0.523 -11.612 -26.618 1.00 31.21 H new ATOM 0 HD2 LYS A 39 1.709 -12.312 -26.202 1.00 20.05 H new ATOM 0 HD3 LYS A 39 1.221 -11.558 -24.697 1.00 20.05 H new ATOM 0 HE2 LYS A 39 2.394 -13.798 -24.419 1.00 3.51 H new ATOM 0 HE3 LYS A 39 0.831 -13.697 -23.633 1.00 3.51 H new ATOM 0 HZ1 LYS A 39 1.445 -15.702 -25.169 1.00 44.32 H new ATOM 0 HZ2 LYS A 39 -0.135 -15.081 -25.146 1.00 44.32 H new ATOM 0 HZ3 LYS A 39 0.925 -14.661 -26.404 1.00 44.32 H new ATOM 627 N CYS A 40 0.043 -10.217 -22.720 1.00 24.14 N ATOM 628 CA CYS A 40 1.208 -9.639 -22.070 1.00 54.33 C ATOM 629 C CYS A 40 2.455 -10.345 -22.603 1.00 65.34 C ATOM 630 O CYS A 40 2.807 -11.428 -22.137 1.00 3.31 O ATOM 631 CB CYS A 40 1.108 -9.729 -20.546 1.00 41.52 C ATOM 632 SG CYS A 40 0.165 -8.373 -19.758 1.00 34.34 S ATOM 0 H CYS A 40 -0.467 -10.896 -22.155 1.00 24.14 H new ATOM 0 HA CYS A 40 1.267 -8.576 -22.302 1.00 54.33 H new ATOM 0 HB2 CYS A 40 0.642 -10.678 -20.282 1.00 41.52 H new ATOM 0 HB3 CYS A 40 2.115 -9.742 -20.130 1.00 41.52 H new ATOM 637 N CYS A 41 3.091 -9.704 -23.574 1.00 35.24 N ATOM 638 CA CYS A 41 4.292 -10.258 -24.175 1.00 52.21 C ATOM 639 C CYS A 41 5.377 -9.180 -24.160 1.00 41.44 C ATOM 640 O CYS A 41 5.092 -8.004 -24.385 1.00 24.23 O ATOM 641 CB CYS A 41 4.027 -10.782 -25.588 1.00 51.20 C ATOM 642 SG CYS A 41 2.805 -9.816 -26.548 1.00 50.43 S ATOM 0 H CYS A 41 2.797 -8.806 -23.959 1.00 35.24 H new ATOM 0 HA CYS A 41 4.628 -11.119 -23.597 1.00 52.21 H new ATOM 0 HB2 CYS A 41 4.969 -10.798 -26.137 1.00 51.20 H new ATOM 0 HB3 CYS A 41 3.681 -11.813 -25.519 1.00 51.20 H new ATOM 647 N LYS A 42 6.599 -9.618 -23.894 1.00 74.20 N ATOM 648 CA LYS A 42 7.728 -8.705 -23.847 1.00 70.20 C ATOM 649 C LYS A 42 7.724 -7.830 -25.102 1.00 74.43 C ATOM 650 O LYS A 42 6.921 -8.045 -26.010 1.00 4.22 O ATOM 651 CB LYS A 42 9.033 -9.477 -23.640 1.00 33.01 C ATOM 652 CG LYS A 42 9.216 -10.545 -24.721 1.00 14.35 C ATOM 653 CD LYS A 42 10.678 -10.632 -25.163 1.00 54.01 C ATOM 654 CE LYS A 42 11.328 -11.921 -24.656 1.00 51.30 C ATOM 655 NZ LYS A 42 12.801 -11.835 -24.764 1.00 45.03 N ATOM 0 H LYS A 42 6.832 -10.594 -23.709 1.00 74.20 H new ATOM 0 HA LYS A 42 7.641 -8.036 -22.991 1.00 70.20 H new ATOM 0 HB2 LYS A 42 9.876 -8.786 -23.660 1.00 33.01 H new ATOM 0 HB3 LYS A 42 9.030 -9.947 -22.656 1.00 33.01 H new ATOM 0 HG2 LYS A 42 8.889 -11.513 -24.340 1.00 14.35 H new ATOM 0 HG3 LYS A 42 8.586 -10.311 -25.579 1.00 14.35 H new ATOM 0 HD2 LYS A 42 10.736 -10.595 -26.251 1.00 54.01 H new ATOM 0 HD3 LYS A 42 11.228 -9.770 -24.785 1.00 54.01 H new ATOM 0 HE2 LYS A 42 11.043 -12.095 -23.618 1.00 51.30 H new ATOM 0 HE3 LYS A 42 10.964 -12.771 -25.234 1.00 51.30 H new ATOM 0 HZ1 LYS A 42 13.227 -12.718 -24.416 1.00 45.03 H new ATOM 0 HZ2 LYS A 42 13.068 -11.690 -25.759 1.00 45.03 H new ATOM 0 HZ3 LYS A 42 13.145 -11.036 -24.194 1.00 45.03 H new ATOM 669 N LYS A 43 8.629 -6.863 -25.114 1.00 32.12 N ATOM 670 CA LYS A 43 8.739 -5.955 -26.243 1.00 4.03 C ATOM 671 C LYS A 43 10.202 -5.544 -26.420 1.00 5.25 C ATOM 672 O LYS A 43 10.603 -4.461 -25.994 1.00 74.31 O ATOM 673 CB LYS A 43 7.784 -4.772 -26.074 1.00 41.22 C ATOM 674 CG LYS A 43 8.107 -3.660 -27.074 1.00 52.33 C ATOM 675 CD LYS A 43 6.833 -3.136 -27.741 1.00 44.33 C ATOM 676 CE LYS A 43 6.826 -3.456 -29.237 1.00 63.52 C ATOM 677 NZ LYS A 43 6.175 -2.367 -29.998 1.00 2.51 N ATOM 0 H LYS A 43 9.293 -6.688 -24.360 1.00 32.12 H new ATOM 0 HA LYS A 43 8.433 -6.452 -27.163 1.00 4.03 H new ATOM 0 HB2 LYS A 43 6.756 -5.106 -26.216 1.00 41.22 H new ATOM 0 HB3 LYS A 43 7.856 -4.384 -25.058 1.00 41.22 H new ATOM 0 HG2 LYS A 43 8.617 -2.843 -26.563 1.00 52.33 H new ATOM 0 HG3 LYS A 43 8.791 -4.037 -27.834 1.00 52.33 H new ATOM 0 HD2 LYS A 43 5.959 -3.582 -27.266 1.00 44.33 H new ATOM 0 HD3 LYS A 43 6.759 -2.058 -27.596 1.00 44.33 H new ATOM 0 HE2 LYS A 43 7.848 -3.593 -29.590 1.00 63.52 H new ATOM 0 HE3 LYS A 43 6.300 -4.394 -29.411 1.00 63.52 H new ATOM 0 HZ1 LYS A 43 6.179 -2.601 -31.011 1.00 2.51 H new ATOM 0 HZ2 LYS A 43 5.194 -2.255 -29.673 1.00 2.51 H new ATOM 0 HZ3 LYS A 43 6.694 -1.479 -29.846 1.00 2.51 H new ATOM 691 N PRO A 44 10.981 -6.453 -27.065 1.00 21.23 N ATOM 692 CA PRO A 44 12.391 -6.196 -27.303 1.00 61.00 C ATOM 693 C PRO A 44 12.580 -5.181 -28.432 1.00 62.34 C ATOM 694 O PRO A 44 13.337 -5.426 -29.371 1.00 13.40 O ATOM 695 CB PRO A 44 12.991 -7.556 -27.620 1.00 20.21 C ATOM 696 CG PRO A 44 11.822 -8.448 -28.004 1.00 33.34 C ATOM 697 CD PRO A 44 10.541 -7.746 -27.583 1.00 5.55 C ATOM 0 HA PRO A 44 12.888 -5.747 -26.443 1.00 61.00 H new ATOM 0 HB2 PRO A 44 13.712 -7.485 -28.435 1.00 20.21 H new ATOM 0 HB3 PRO A 44 13.523 -7.959 -26.758 1.00 20.21 H new ATOM 0 HG2 PRO A 44 11.820 -8.633 -29.078 1.00 33.34 H new ATOM 0 HG3 PRO A 44 11.905 -9.418 -27.513 1.00 33.34 H new ATOM 0 HD2 PRO A 44 9.861 -7.624 -28.426 1.00 5.55 H new ATOM 0 HD3 PRO A 44 10.008 -8.317 -26.823 1.00 5.55 H new TER 705 PRO A 44