USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=6 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 GLY N :NH3+ -129:sc= 0.101 (180deg=-0.919) USER MOD Single : A 7 LYS NZ :NH3+ 148:sc= -0.0329 (180deg=-0.972) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 82:sc= 1.26 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= -0.158 (180deg=-0.158) USER MOD Single : A 23 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0295) USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 GLN : amide:sc= 0 K(o=0,f=-0.65) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.202 -1.270 -0.502 1.00 70.25 N ATOM 2 CA GLY A 1 1.483 -0.622 -0.715 1.00 61.43 C ATOM 3 C GLY A 1 1.372 0.609 -1.592 1.00 74.13 C ATOM 4 O GLY A 1 0.273 0.997 -1.992 1.00 24.02 O ATOM 0 H1 GLY A 1 0.055 -1.423 0.516 1.00 70.25 H new ATOM 0 H2 GLY A 1 -0.559 -0.666 -0.874 1.00 70.25 H new ATOM 0 H3 GLY A 1 0.190 -2.186 -0.995 1.00 70.25 H new ATOM 0 HA2 GLY A 1 1.909 -0.341 0.248 1.00 61.43 H new ATOM 0 HA3 GLY A 1 2.173 -1.330 -1.174 1.00 61.43 H new ATOM 8 N ILE A 2 2.510 1.225 -1.891 1.00 50.51 N ATOM 9 CA ILE A 2 2.535 2.420 -2.726 1.00 12.34 C ATOM 10 C ILE A 2 2.279 2.074 -4.189 1.00 15.45 C ATOM 11 O ILE A 2 1.530 2.765 -4.879 1.00 1.03 O ATOM 12 CB ILE A 2 3.882 3.158 -2.613 1.00 10.04 C ATOM 13 CG1 ILE A 2 4.155 3.546 -1.158 1.00 42.31 C ATOM 14 CG2 ILE A 2 3.888 4.390 -3.505 1.00 72.15 C ATOM 15 CD1 ILE A 2 3.148 4.525 -0.595 1.00 24.55 C ATOM 0 H ILE A 2 3.427 0.917 -1.568 1.00 50.51 H new ATOM 0 HA ILE A 2 1.741 3.073 -2.365 1.00 12.34 H new ATOM 0 HB ILE A 2 4.675 2.489 -2.946 1.00 10.04 H new ATOM 0 HG12 ILE A 2 4.156 2.645 -0.544 1.00 42.31 H new ATOM 0 HG13 ILE A 2 5.152 3.981 -1.087 1.00 42.31 H new ATOM 0 HG21 ILE A 2 4.847 4.901 -3.414 1.00 72.15 H new ATOM 0 HG22 ILE A 2 3.734 4.090 -4.541 1.00 72.15 H new ATOM 0 HG23 ILE A 2 3.088 5.064 -3.200 1.00 72.15 H new ATOM 0 HD11 ILE A 2 3.403 4.755 0.439 1.00 24.55 H new ATOM 0 HD12 ILE A 2 3.162 5.441 -1.185 1.00 24.55 H new ATOM 0 HD13 ILE A 2 2.152 4.085 -0.633 1.00 24.55 H new ATOM 27 N GLY A 3 2.905 0.998 -4.655 1.00 55.01 N ATOM 28 CA GLY A 3 2.730 0.578 -6.033 1.00 62.41 C ATOM 29 C GLY A 3 1.419 -0.149 -6.256 1.00 55.32 C ATOM 30 O GLY A 3 0.981 -0.319 -7.394 1.00 1.42 O ATOM 0 H GLY A 3 3.530 0.410 -4.103 1.00 55.01 H new ATOM 0 HA2 GLY A 3 2.773 1.451 -6.684 1.00 62.41 H new ATOM 0 HA3 GLY A 3 3.556 -0.073 -6.319 1.00 62.41 H new ATOM 34 N ALA A 4 0.790 -0.580 -5.167 1.00 41.24 N ATOM 35 CA ALA A 4 -0.479 -1.292 -5.249 1.00 53.45 C ATOM 36 C ALA A 4 -1.626 -0.335 -5.558 1.00 12.05 C ATOM 37 O ALA A 4 -2.688 -0.752 -6.021 1.00 0.52 O ATOM 38 CB ALA A 4 -0.749 -2.042 -3.953 1.00 44.53 C ATOM 0 H ALA A 4 1.139 -0.448 -4.218 1.00 41.24 H new ATOM 0 HA ALA A 4 -0.411 -2.012 -6.064 1.00 53.45 H new ATOM 0 HB1 ALA A 4 -1.700 -2.569 -4.029 1.00 44.53 H new ATOM 0 HB2 ALA A 4 0.051 -2.761 -3.775 1.00 44.53 H new ATOM 0 HB3 ALA A 4 -0.792 -1.334 -3.125 1.00 44.53 H new ATOM 44 N VAL A 5 -1.405 0.950 -5.297 1.00 35.33 N ATOM 45 CA VAL A 5 -2.421 1.966 -5.547 1.00 23.15 C ATOM 46 C VAL A 5 -2.952 1.873 -6.973 1.00 3.34 C ATOM 47 O VAL A 5 -4.157 1.974 -7.206 1.00 21.11 O ATOM 48 CB VAL A 5 -1.867 3.383 -5.308 1.00 0.14 C ATOM 49 CG1 VAL A 5 -0.746 3.691 -6.289 1.00 13.22 C ATOM 50 CG2 VAL A 5 -2.980 4.415 -5.415 1.00 62.35 C ATOM 0 H VAL A 5 -0.532 1.312 -4.913 1.00 35.33 H new ATOM 0 HA VAL A 5 -3.235 1.779 -4.847 1.00 23.15 H new ATOM 0 HB VAL A 5 -1.456 3.429 -4.299 1.00 0.14 H new ATOM 0 HG11 VAL A 5 -0.367 4.696 -6.105 1.00 13.22 H new ATOM 0 HG12 VAL A 5 0.061 2.970 -6.158 1.00 13.22 H new ATOM 0 HG13 VAL A 5 -1.127 3.628 -7.308 1.00 13.22 H new ATOM 0 HG21 VAL A 5 -2.571 5.411 -5.243 1.00 62.35 H new ATOM 0 HG22 VAL A 5 -3.422 4.371 -6.410 1.00 62.35 H new ATOM 0 HG23 VAL A 5 -3.745 4.204 -4.668 1.00 62.35 H new ATOM 60 N LEU A 6 -2.045 1.680 -7.924 1.00 41.51 N ATOM 61 CA LEU A 6 -2.421 1.573 -9.329 1.00 54.34 C ATOM 62 C LEU A 6 -3.053 0.216 -9.622 1.00 13.21 C ATOM 63 O LEU A 6 -3.998 0.115 -10.405 1.00 33.35 O ATOM 64 CB LEU A 6 -1.198 1.782 -10.223 1.00 4.00 C ATOM 65 CG LEU A 6 0.034 0.943 -9.881 1.00 2.21 C ATOM 66 CD1 LEU A 6 0.549 0.221 -11.117 1.00 15.43 C ATOM 67 CD2 LEU A 6 1.125 1.818 -9.279 1.00 73.42 C ATOM 0 H LEU A 6 -1.044 1.594 -7.748 1.00 41.51 H new ATOM 0 HA LEU A 6 -3.156 2.349 -9.542 1.00 54.34 H new ATOM 0 HB2 LEU A 6 -1.485 1.568 -11.253 1.00 4.00 H new ATOM 0 HB3 LEU A 6 -0.919 2.835 -10.182 1.00 4.00 H new ATOM 0 HG LEU A 6 -0.254 0.195 -9.142 1.00 2.21 H new ATOM 0 HD11 LEU A 6 1.426 -0.371 -10.854 1.00 15.43 H new ATOM 0 HD12 LEU A 6 -0.229 -0.436 -11.505 1.00 15.43 H new ATOM 0 HD13 LEU A 6 0.820 0.952 -11.879 1.00 15.43 H new ATOM 0 HD21 LEU A 6 1.994 1.204 -9.042 1.00 73.42 H new ATOM 0 HD22 LEU A 6 1.410 2.589 -9.995 1.00 73.42 H new ATOM 0 HD23 LEU A 6 0.753 2.288 -8.369 1.00 73.42 H new ATOM 79 N LYS A 7 -2.527 -0.825 -8.986 1.00 63.14 N ATOM 80 CA LYS A 7 -3.040 -2.177 -9.175 1.00 13.34 C ATOM 81 C LYS A 7 -4.495 -2.274 -8.725 1.00 5.44 C ATOM 82 O LYS A 7 -5.353 -2.753 -9.465 1.00 33.21 O ATOM 83 CB LYS A 7 -2.187 -3.182 -8.398 1.00 2.54 C ATOM 84 CG LYS A 7 -0.930 -3.610 -9.135 1.00 31.51 C ATOM 85 CD LYS A 7 0.274 -2.787 -8.710 1.00 22.21 C ATOM 86 CE LYS A 7 1.539 -3.241 -9.422 1.00 22.31 C ATOM 87 NZ LYS A 7 1.386 -3.203 -10.903 1.00 4.23 N ATOM 0 H LYS A 7 -1.745 -0.758 -8.335 1.00 63.14 H new ATOM 0 HA LYS A 7 -2.990 -2.413 -10.238 1.00 13.34 H new ATOM 0 HB2 LYS A 7 -1.905 -2.743 -7.441 1.00 2.54 H new ATOM 0 HB3 LYS A 7 -2.788 -4.064 -8.180 1.00 2.54 H new ATOM 0 HG2 LYS A 7 -0.736 -4.665 -8.943 1.00 31.51 H new ATOM 0 HG3 LYS A 7 -1.083 -3.504 -10.209 1.00 31.51 H new ATOM 0 HD2 LYS A 7 0.091 -1.734 -8.926 1.00 22.21 H new ATOM 0 HD3 LYS A 7 0.412 -2.872 -7.632 1.00 22.21 H new ATOM 0 HE2 LYS A 7 2.371 -2.602 -9.126 1.00 22.31 H new ATOM 0 HE3 LYS A 7 1.788 -4.255 -9.109 1.00 22.31 H new ATOM 0 HZ1 LYS A 7 2.303 -2.980 -11.341 1.00 4.23 H new ATOM 0 HZ2 LYS A 7 1.056 -4.129 -11.242 1.00 4.23 H new ATOM 0 HZ3 LYS A 7 0.692 -2.473 -11.162 1.00 4.23 H new ATOM 101 N VAL A 8 -4.764 -1.814 -7.507 1.00 34.02 N ATOM 102 CA VAL A 8 -6.115 -1.847 -6.959 1.00 53.33 C ATOM 103 C VAL A 8 -7.040 -0.903 -7.720 1.00 63.15 C ATOM 104 O VAL A 8 -8.252 -1.113 -7.774 1.00 72.55 O ATOM 105 CB VAL A 8 -6.126 -1.465 -5.467 1.00 44.12 C ATOM 106 CG1 VAL A 8 -5.176 -2.356 -4.681 1.00 74.52 C ATOM 107 CG2 VAL A 8 -5.762 0.002 -5.290 1.00 71.44 C ATOM 0 H VAL A 8 -4.065 -1.414 -6.881 1.00 34.02 H new ATOM 0 HA VAL A 8 -6.475 -2.870 -7.067 1.00 53.33 H new ATOM 0 HB VAL A 8 -7.133 -1.616 -5.079 1.00 44.12 H new ATOM 0 HG11 VAL A 8 -5.197 -2.072 -3.629 1.00 74.52 H new ATOM 0 HG12 VAL A 8 -5.486 -3.396 -4.782 1.00 74.52 H new ATOM 0 HG13 VAL A 8 -4.164 -2.240 -5.068 1.00 74.52 H new ATOM 0 HG21 VAL A 8 -5.775 0.255 -4.230 1.00 71.44 H new ATOM 0 HG22 VAL A 8 -4.765 0.181 -5.694 1.00 71.44 H new ATOM 0 HG23 VAL A 8 -6.485 0.623 -5.820 1.00 71.44 H new ATOM 117 N LEU A 9 -6.460 0.138 -8.308 1.00 62.42 N ATOM 118 CA LEU A 9 -7.231 1.115 -9.068 1.00 54.01 C ATOM 119 C LEU A 9 -7.825 0.483 -10.323 1.00 51.31 C ATOM 120 O LEU A 9 -8.938 0.816 -10.733 1.00 2.23 O ATOM 121 CB LEU A 9 -6.349 2.305 -9.451 1.00 31.44 C ATOM 122 CG LEU A 9 -6.641 3.618 -8.723 1.00 63.25 C ATOM 123 CD1 LEU A 9 -6.727 3.389 -7.222 1.00 52.05 C ATOM 124 CD2 LEU A 9 -5.574 4.654 -9.046 1.00 54.33 C ATOM 0 H LEU A 9 -5.458 0.327 -8.273 1.00 62.42 H new ATOM 0 HA LEU A 9 -8.049 1.465 -8.438 1.00 54.01 H new ATOM 0 HB2 LEU A 9 -5.309 2.035 -9.268 1.00 31.44 H new ATOM 0 HB3 LEU A 9 -6.450 2.477 -10.523 1.00 31.44 H new ATOM 0 HG LEU A 9 -7.604 3.996 -9.067 1.00 63.25 H new ATOM 0 HD11 LEU A 9 -6.935 4.334 -6.721 1.00 52.05 H new ATOM 0 HD12 LEU A 9 -7.527 2.681 -7.007 1.00 52.05 H new ATOM 0 HD13 LEU A 9 -5.780 2.988 -6.860 1.00 52.05 H new ATOM 0 HD21 LEU A 9 -5.797 5.582 -8.520 1.00 54.33 H new ATOM 0 HD22 LEU A 9 -4.599 4.283 -8.730 1.00 54.33 H new ATOM 0 HD23 LEU A 9 -5.561 4.840 -10.120 1.00 54.33 H new ATOM 136 N THR A 10 -7.076 -0.433 -10.930 1.00 11.54 N ATOM 137 CA THR A 10 -7.528 -1.112 -12.137 1.00 71.01 C ATOM 138 C THR A 10 -8.230 -2.422 -11.800 1.00 74.44 C ATOM 139 O THR A 10 -9.176 -2.825 -12.479 1.00 12.22 O ATOM 140 CB THR A 10 -6.354 -1.402 -13.091 1.00 72.42 C ATOM 141 OG1 THR A 10 -6.835 -2.039 -14.280 1.00 72.31 O ATOM 142 CG2 THR A 10 -5.317 -2.289 -12.419 1.00 20.12 C ATOM 0 H THR A 10 -6.153 -0.721 -10.605 1.00 11.54 H new ATOM 0 HA THR A 10 -8.232 -0.443 -12.632 1.00 71.01 H new ATOM 0 HB THR A 10 -5.884 -0.454 -13.352 1.00 72.42 H new ATOM 0 HG1 THR A 10 -6.083 -2.219 -14.882 1.00 72.31 H new ATOM 0 HG21 THR A 10 -4.498 -2.480 -13.112 1.00 20.12 H new ATOM 0 HG22 THR A 10 -4.932 -1.789 -11.530 1.00 20.12 H new ATOM 0 HG23 THR A 10 -5.778 -3.234 -12.132 1.00 20.12 H new ATOM 150 N THR A 11 -7.763 -3.086 -10.747 1.00 42.33 N ATOM 151 CA THR A 11 -8.346 -4.351 -10.321 1.00 21.44 C ATOM 152 C THR A 11 -9.691 -4.134 -9.637 1.00 71.42 C ATOM 153 O THR A 11 -10.570 -4.994 -9.687 1.00 43.04 O ATOM 154 CB THR A 11 -7.409 -5.105 -9.358 1.00 33.14 C ATOM 155 OG1 THR A 11 -6.126 -5.287 -9.965 1.00 65.42 O ATOM 156 CG2 THR A 11 -7.995 -6.458 -8.982 1.00 3.14 C ATOM 0 H THR A 11 -6.982 -2.768 -10.174 1.00 42.33 H new ATOM 0 HA THR A 11 -8.491 -4.951 -11.220 1.00 21.44 H new ATOM 0 HB THR A 11 -7.300 -4.510 -8.452 1.00 33.14 H new ATOM 0 HG1 THR A 11 -5.593 -4.472 -9.854 1.00 65.42 H new ATOM 0 HG21 THR A 11 -7.316 -6.972 -8.302 1.00 3.14 H new ATOM 0 HG22 THR A 11 -8.959 -6.314 -8.493 1.00 3.14 H new ATOM 0 HG23 THR A 11 -8.131 -7.058 -9.882 1.00 3.14 H new ATOM 164 N GLY A 12 -9.846 -2.978 -8.999 1.00 22.45 N ATOM 165 CA GLY A 12 -11.088 -2.669 -8.314 1.00 63.34 C ATOM 166 C GLY A 12 -12.197 -2.283 -9.273 1.00 2.34 C ATOM 167 O GLY A 12 -13.369 -2.249 -8.896 1.00 72.11 O ATOM 0 H GLY A 12 -9.134 -2.250 -8.944 1.00 22.45 H new ATOM 0 HA2 GLY A 12 -11.402 -3.534 -7.729 1.00 63.34 H new ATOM 0 HA3 GLY A 12 -10.919 -1.853 -7.611 1.00 63.34 H new ATOM 171 N LEU A 13 -11.828 -1.989 -10.514 1.00 43.53 N ATOM 172 CA LEU A 13 -12.800 -1.600 -11.530 1.00 33.30 C ATOM 173 C LEU A 13 -13.760 -2.747 -11.832 1.00 23.13 C ATOM 174 O LEU A 13 -14.977 -2.624 -11.693 1.00 42.53 O ATOM 175 CB LEU A 13 -12.085 -1.169 -12.811 1.00 45.51 C ATOM 176 CG LEU A 13 -12.837 -1.420 -14.118 1.00 34.31 C ATOM 177 CD1 LEU A 13 -14.140 -0.636 -14.143 1.00 34.51 C ATOM 178 CD2 LEU A 13 -11.969 -1.053 -15.313 1.00 32.53 C ATOM 0 H LEU A 13 -10.862 -2.012 -10.842 1.00 43.53 H new ATOM 0 HA LEU A 13 -13.376 -0.760 -11.143 1.00 33.30 H new ATOM 0 HB2 LEU A 13 -11.867 -0.103 -12.740 1.00 45.51 H new ATOM 0 HB3 LEU A 13 -11.128 -1.688 -12.861 1.00 45.51 H new ATOM 0 HG LEU A 13 -13.074 -2.482 -14.180 1.00 34.31 H new ATOM 0 HD11 LEU A 13 -14.662 -0.827 -15.081 1.00 34.51 H new ATOM 0 HD12 LEU A 13 -14.768 -0.947 -13.308 1.00 34.51 H new ATOM 0 HD13 LEU A 13 -13.925 0.429 -14.058 1.00 34.51 H new ATOM 0 HD21 LEU A 13 -12.521 -1.238 -16.234 1.00 32.53 H new ATOM 0 HD22 LEU A 13 -11.700 0.002 -15.257 1.00 32.53 H new ATOM 0 HD23 LEU A 13 -11.063 -1.659 -15.305 1.00 32.53 H new ATOM 190 N PRO A 14 -13.201 -3.892 -12.252 1.00 44.52 N ATOM 191 CA PRO A 14 -13.988 -5.084 -12.579 1.00 53.24 C ATOM 192 C PRO A 14 -14.608 -5.726 -11.343 1.00 71.43 C ATOM 193 O PRO A 14 -15.634 -6.400 -11.431 1.00 20.41 O ATOM 194 CB PRO A 14 -12.961 -6.025 -13.213 1.00 4.11 C ATOM 195 CG PRO A 14 -11.653 -5.596 -12.643 1.00 64.22 C ATOM 196 CD PRO A 14 -11.757 -4.110 -12.440 1.00 5.00 C ATOM 0 HA PRO A 14 -14.830 -4.850 -13.230 1.00 53.24 H new ATOM 0 HB2 PRO A 14 -13.176 -7.066 -12.972 1.00 4.11 H new ATOM 0 HB3 PRO A 14 -12.966 -5.942 -14.300 1.00 4.11 H new ATOM 0 HG2 PRO A 14 -11.452 -6.105 -11.701 1.00 64.22 H new ATOM 0 HG3 PRO A 14 -10.834 -5.841 -13.319 1.00 64.22 H new ATOM 0 HD2 PRO A 14 -11.185 -3.782 -11.572 1.00 5.00 H new ATOM 0 HD3 PRO A 14 -11.376 -3.559 -13.300 1.00 5.00 H new ATOM 204 N ALA A 15 -13.979 -5.513 -10.192 1.00 41.44 N ATOM 205 CA ALA A 15 -14.471 -6.069 -8.938 1.00 64.11 C ATOM 206 C ALA A 15 -15.564 -5.191 -8.340 1.00 34.35 C ATOM 207 O ALA A 15 -16.433 -5.674 -7.611 1.00 40.34 O ATOM 208 CB ALA A 15 -13.326 -6.236 -7.950 1.00 64.31 C ATOM 0 H ALA A 15 -13.127 -4.959 -10.102 1.00 41.44 H new ATOM 0 HA ALA A 15 -14.902 -7.048 -9.147 1.00 64.11 H new ATOM 0 HB1 ALA A 15 -13.708 -6.652 -7.018 1.00 64.31 H new ATOM 0 HB2 ALA A 15 -12.579 -6.910 -8.369 1.00 64.31 H new ATOM 0 HB3 ALA A 15 -12.870 -5.266 -7.754 1.00 64.31 H new ATOM 214 N LEU A 16 -15.516 -3.900 -8.650 1.00 34.53 N ATOM 215 CA LEU A 16 -16.504 -2.954 -8.142 1.00 23.34 C ATOM 216 C LEU A 16 -17.907 -3.330 -8.606 1.00 13.13 C ATOM 217 O LEU A 16 -18.792 -3.592 -7.790 1.00 42.02 O ATOM 218 CB LEU A 16 -16.164 -1.536 -8.603 1.00 11.22 C ATOM 219 CG LEU A 16 -17.233 -0.473 -8.346 1.00 42.30 C ATOM 220 CD1 LEU A 16 -16.639 0.712 -7.600 1.00 21.35 C ATOM 221 CD2 LEU A 16 -17.860 -0.020 -9.656 1.00 41.54 C ATOM 0 H LEU A 16 -14.804 -3.484 -9.250 1.00 34.53 H new ATOM 0 HA LEU A 16 -16.480 -2.991 -7.053 1.00 23.34 H new ATOM 0 HB2 LEU A 16 -15.244 -1.225 -8.108 1.00 11.22 H new ATOM 0 HB3 LEU A 16 -15.957 -1.563 -9.673 1.00 11.22 H new ATOM 0 HG LEU A 16 -18.014 -0.913 -7.725 1.00 42.30 H new ATOM 0 HD11 LEU A 16 -17.414 1.458 -7.426 1.00 21.35 H new ATOM 0 HD12 LEU A 16 -16.238 0.376 -6.644 1.00 21.35 H new ATOM 0 HD13 LEU A 16 -15.839 1.152 -8.195 1.00 21.35 H new ATOM 0 HD21 LEU A 16 -18.618 0.736 -9.454 1.00 41.54 H new ATOM 0 HD22 LEU A 16 -17.090 0.402 -10.301 1.00 41.54 H new ATOM 0 HD23 LEU A 16 -18.322 -0.873 -10.153 1.00 41.54 H new ATOM 233 N ILE A 17 -18.103 -3.356 -9.920 1.00 11.23 N ATOM 234 CA ILE A 17 -19.398 -3.703 -10.492 1.00 11.22 C ATOM 235 C ILE A 17 -19.709 -5.182 -10.291 1.00 33.13 C ATOM 236 O ILE A 17 -20.871 -5.573 -10.183 1.00 74.43 O ATOM 237 CB ILE A 17 -19.454 -3.378 -11.996 1.00 52.11 C ATOM 238 CG1 ILE A 17 -18.691 -4.435 -12.797 1.00 55.03 C ATOM 239 CG2 ILE A 17 -18.884 -1.992 -12.260 1.00 75.13 C ATOM 240 CD1 ILE A 17 -17.189 -4.336 -12.652 1.00 11.12 C ATOM 0 H ILE A 17 -17.382 -3.141 -10.608 1.00 11.23 H new ATOM 0 HA ILE A 17 -20.144 -3.103 -9.971 1.00 11.22 H new ATOM 0 HB ILE A 17 -20.496 -3.388 -12.316 1.00 52.11 H new ATOM 0 HG12 ILE A 17 -19.014 -5.425 -12.476 1.00 55.03 H new ATOM 0 HG13 ILE A 17 -18.953 -4.340 -13.851 1.00 55.03 H new ATOM 0 HG21 ILE A 17 -18.930 -1.777 -13.328 1.00 75.13 H new ATOM 0 HG22 ILE A 17 -19.466 -1.249 -11.714 1.00 75.13 H new ATOM 0 HG23 ILE A 17 -17.847 -1.956 -11.927 1.00 75.13 H new ATOM 0 HD11 ILE A 17 -16.714 -5.116 -13.247 1.00 11.12 H new ATOM 0 HD12 ILE A 17 -16.853 -3.359 -13.000 1.00 11.12 H new ATOM 0 HD13 ILE A 17 -16.916 -4.462 -11.604 1.00 11.12 H new ATOM 252 N SER A 18 -18.663 -6.000 -10.239 1.00 4.31 N ATOM 253 CA SER A 18 -18.824 -7.437 -10.052 1.00 42.13 C ATOM 254 C SER A 18 -19.556 -7.737 -8.748 1.00 53.40 C ATOM 255 O SER A 18 -20.284 -8.724 -8.645 1.00 55.23 O ATOM 256 CB SER A 18 -17.459 -8.129 -10.055 1.00 34.10 C ATOM 257 OG SER A 18 -17.561 -9.458 -9.574 1.00 21.20 O ATOM 0 H SER A 18 -17.694 -5.692 -10.324 1.00 4.31 H new ATOM 0 HA SER A 18 -19.420 -7.821 -10.879 1.00 42.13 H new ATOM 0 HB2 SER A 18 -17.053 -8.135 -11.066 1.00 34.10 H new ATOM 0 HB3 SER A 18 -16.761 -7.567 -9.435 1.00 34.10 H new ATOM 0 HG SER A 18 -16.676 -9.879 -9.587 1.00 21.20 H new ATOM 263 N TRP A 19 -19.358 -6.878 -7.755 1.00 5.22 N ATOM 264 CA TRP A 19 -19.999 -7.050 -6.456 1.00 43.21 C ATOM 265 C TRP A 19 -21.517 -7.026 -6.591 1.00 72.44 C ATOM 266 O TRP A 19 -22.207 -7.920 -6.099 1.00 1.33 O ATOM 267 CB TRP A 19 -19.543 -5.954 -5.491 1.00 35.45 C ATOM 268 CG TRP A 19 -20.132 -6.089 -4.119 1.00 31.52 C ATOM 269 CD1 TRP A 19 -21.372 -5.684 -3.716 1.00 12.45 C ATOM 270 CD2 TRP A 19 -19.504 -6.669 -2.970 1.00 0.41 C ATOM 271 NE1 TRP A 19 -21.553 -5.976 -2.385 1.00 2.40 N ATOM 272 CE2 TRP A 19 -20.422 -6.581 -1.905 1.00 3.12 C ATOM 273 CE3 TRP A 19 -18.257 -7.255 -2.738 1.00 2.53 C ATOM 274 CZ2 TRP A 19 -20.129 -7.056 -0.629 1.00 61.13 C ATOM 275 CZ3 TRP A 19 -17.968 -7.725 -1.471 1.00 64.52 C ATOM 276 CH2 TRP A 19 -18.900 -7.625 -0.430 1.00 53.12 C ATOM 0 H TRP A 19 -18.759 -6.055 -7.824 1.00 5.22 H new ATOM 0 HA TRP A 19 -19.704 -8.021 -6.058 1.00 43.21 H new ATOM 0 HB2 TRP A 19 -18.456 -5.975 -5.416 1.00 35.45 H new ATOM 0 HB3 TRP A 19 -19.815 -4.982 -5.902 1.00 35.45 H new ATOM 0 HD1 TRP A 19 -22.103 -5.205 -4.350 1.00 12.45 H new ATOM 0 HE1 TRP A 19 -22.393 -5.775 -1.843 1.00 2.40 H new ATOM 0 HE3 TRP A 19 -17.532 -7.339 -3.534 1.00 2.53 H new ATOM 0 HZ2 TRP A 19 -20.846 -6.978 0.175 1.00 61.13 H new ATOM 0 HZ3 TRP A 19 -17.006 -8.178 -1.280 1.00 64.52 H new ATOM 0 HH2 TRP A 19 -18.644 -8.004 0.548 1.00 53.12 H new ATOM 287 N ILE A 20 -22.032 -6.001 -7.261 1.00 45.24 N ATOM 288 CA ILE A 20 -23.469 -5.863 -7.462 1.00 23.42 C ATOM 289 C ILE A 20 -23.974 -6.846 -8.513 1.00 24.11 C ATOM 290 O ILE A 20 -25.109 -7.318 -8.444 1.00 2.22 O ATOM 291 CB ILE A 20 -23.843 -4.433 -7.891 1.00 50.43 C ATOM 292 CG1 ILE A 20 -25.350 -4.328 -8.137 1.00 64.22 C ATOM 293 CG2 ILE A 20 -23.068 -4.034 -9.139 1.00 34.33 C ATOM 294 CD1 ILE A 20 -25.910 -2.947 -7.879 1.00 43.11 C ATOM 0 H ILE A 20 -21.475 -5.253 -7.674 1.00 45.24 H new ATOM 0 HA ILE A 20 -23.944 -6.082 -6.505 1.00 23.42 H new ATOM 0 HB ILE A 20 -23.577 -3.747 -7.087 1.00 50.43 H new ATOM 0 HG12 ILE A 20 -25.562 -4.610 -9.168 1.00 64.22 H new ATOM 0 HG13 ILE A 20 -25.865 -5.045 -7.498 1.00 64.22 H new ATOM 0 HG21 ILE A 20 -23.344 -3.020 -9.430 1.00 34.33 H new ATOM 0 HG22 ILE A 20 -21.999 -4.074 -8.932 1.00 34.33 H new ATOM 0 HG23 ILE A 20 -23.306 -4.722 -9.951 1.00 34.33 H new ATOM 0 HD11 ILE A 20 -26.982 -2.947 -8.074 1.00 43.11 H new ATOM 0 HD12 ILE A 20 -25.730 -2.669 -6.840 1.00 43.11 H new ATOM 0 HD13 ILE A 20 -25.422 -2.228 -8.537 1.00 43.11 H new ATOM 306 N LYS A 21 -23.122 -7.153 -9.486 1.00 11.33 N ATOM 307 CA LYS A 21 -23.479 -8.082 -10.551 1.00 20.21 C ATOM 308 C LYS A 21 -23.889 -9.435 -9.978 1.00 21.01 C ATOM 309 O LYS A 21 -24.985 -9.927 -10.246 1.00 53.30 O ATOM 310 CB LYS A 21 -22.304 -8.260 -11.516 1.00 14.23 C ATOM 311 CG LYS A 21 -22.445 -7.460 -12.799 1.00 0.50 C ATOM 312 CD LYS A 21 -22.938 -6.048 -12.525 1.00 65.41 C ATOM 313 CE LYS A 21 -22.280 -5.039 -13.454 1.00 15.33 C ATOM 314 NZ LYS A 21 -22.875 -3.681 -13.307 1.00 31.31 N ATOM 0 H LYS A 21 -22.179 -6.771 -9.558 1.00 11.33 H new ATOM 0 HA LYS A 21 -24.327 -7.665 -11.094 1.00 20.21 H new ATOM 0 HB2 LYS A 21 -21.383 -7.965 -11.013 1.00 14.23 H new ATOM 0 HB3 LYS A 21 -22.206 -9.317 -11.765 1.00 14.23 H new ATOM 0 HG2 LYS A 21 -21.483 -7.418 -13.310 1.00 0.50 H new ATOM 0 HG3 LYS A 21 -23.140 -7.965 -13.469 1.00 0.50 H new ATOM 0 HD2 LYS A 21 -24.020 -6.008 -12.650 1.00 65.41 H new ATOM 0 HD3 LYS A 21 -22.727 -5.782 -11.489 1.00 65.41 H new ATOM 0 HE2 LYS A 21 -21.212 -4.993 -13.242 1.00 15.33 H new ATOM 0 HE3 LYS A 21 -22.386 -5.372 -14.486 1.00 15.33 H new ATOM 0 HZ1 LYS A 21 -22.400 -3.022 -13.956 1.00 31.31 H new ATOM 0 HZ2 LYS A 21 -23.889 -3.720 -13.534 1.00 31.31 H new ATOM 0 HZ3 LYS A 21 -22.751 -3.352 -12.328 1.00 31.31 H new ATOM 328 N ARG A 22 -23.002 -10.031 -9.187 1.00 53.22 N ATOM 329 CA ARG A 22 -23.273 -11.327 -8.576 1.00 43.33 C ATOM 330 C ARG A 22 -24.571 -11.290 -7.775 1.00 3.31 C ATOM 331 O ARG A 22 -25.243 -12.308 -7.613 1.00 61.54 O ATOM 332 CB ARG A 22 -22.112 -11.739 -7.669 1.00 11.32 C ATOM 333 CG ARG A 22 -21.841 -10.755 -6.542 1.00 34.31 C ATOM 334 CD ARG A 22 -20.997 -11.384 -5.445 1.00 32.25 C ATOM 335 NE ARG A 22 -19.631 -10.869 -5.442 1.00 3.10 N ATOM 336 CZ ARG A 22 -18.702 -11.254 -4.574 1.00 64.12 C ATOM 337 NH1 ARG A 22 -18.991 -12.154 -3.644 1.00 44.23 N ATOM 338 NH2 ARG A 22 -17.480 -10.739 -4.636 1.00 32.20 N ATOM 0 H ARG A 22 -22.090 -9.637 -8.954 1.00 53.22 H new ATOM 0 HA ARG A 22 -23.380 -12.062 -9.374 1.00 43.33 H new ATOM 0 HB2 ARG A 22 -22.326 -12.718 -7.241 1.00 11.32 H new ATOM 0 HB3 ARG A 22 -21.210 -11.845 -8.272 1.00 11.32 H new ATOM 0 HG2 ARG A 22 -21.330 -9.878 -6.938 1.00 34.31 H new ATOM 0 HG3 ARG A 22 -22.786 -10.410 -6.123 1.00 34.31 H new ATOM 0 HD2 ARG A 22 -21.459 -11.191 -4.477 1.00 32.25 H new ATOM 0 HD3 ARG A 22 -20.976 -12.466 -5.579 1.00 32.25 H new ATOM 0 HE ARG A 22 -19.376 -10.175 -6.145 1.00 3.10 H new ATOM 0 HH11 ARG A 22 -19.929 -12.553 -3.594 1.00 44.23 H new ATOM 0 HH12 ARG A 22 -18.276 -12.448 -2.979 1.00 44.23 H new ATOM 0 HH21 ARG A 22 -17.254 -10.047 -5.351 1.00 32.20 H new ATOM 0 HH22 ARG A 22 -16.767 -11.035 -3.969 1.00 32.20 H new ATOM 352 N LYS A 23 -24.917 -10.109 -7.274 1.00 54.32 N ATOM 353 CA LYS A 23 -26.135 -9.937 -6.490 1.00 64.11 C ATOM 354 C LYS A 23 -27.362 -10.363 -7.290 1.00 3.20 C ATOM 355 O LYS A 23 -28.139 -11.209 -6.848 1.00 70.14 O ATOM 356 CB LYS A 23 -26.281 -8.479 -6.050 1.00 4.24 C ATOM 357 CG LYS A 23 -27.158 -8.299 -4.823 1.00 12.10 C ATOM 358 CD LYS A 23 -26.870 -6.984 -4.119 1.00 5.32 C ATOM 359 CE LYS A 23 -25.587 -7.057 -3.305 1.00 65.02 C ATOM 360 NZ LYS A 23 -25.772 -7.828 -2.045 1.00 32.21 N ATOM 0 H LYS A 23 -24.371 -9.256 -7.397 1.00 54.32 H new ATOM 0 HA LYS A 23 -26.061 -10.571 -5.607 1.00 64.11 H new ATOM 0 HB2 LYS A 23 -25.292 -8.070 -5.843 1.00 4.24 H new ATOM 0 HB3 LYS A 23 -26.699 -7.900 -6.873 1.00 4.24 H new ATOM 0 HG2 LYS A 23 -28.207 -8.333 -5.117 1.00 12.10 H new ATOM 0 HG3 LYS A 23 -26.993 -9.126 -4.132 1.00 12.10 H new ATOM 0 HD2 LYS A 23 -26.789 -6.185 -4.856 1.00 5.32 H new ATOM 0 HD3 LYS A 23 -27.704 -6.730 -3.464 1.00 5.32 H new ATOM 0 HE2 LYS A 23 -24.803 -7.522 -3.903 1.00 65.02 H new ATOM 0 HE3 LYS A 23 -25.250 -6.048 -3.067 1.00 65.02 H new ATOM 0 HZ1 LYS A 23 -24.919 -7.741 -1.456 1.00 32.21 H new ATOM 0 HZ2 LYS A 23 -26.591 -7.453 -1.525 1.00 32.21 H new ATOM 0 HZ3 LYS A 23 -25.935 -8.830 -2.272 1.00 32.21 H new ATOM 374 N ARG A 24 -27.528 -9.772 -8.469 1.00 13.13 N ATOM 375 CA ARG A 24 -28.661 -10.091 -9.330 1.00 3.32 C ATOM 376 C ARG A 24 -28.252 -11.073 -10.424 1.00 51.40 C ATOM 377 O ARG A 24 -28.687 -12.224 -10.431 1.00 41.11 O ATOM 378 CB ARG A 24 -29.225 -8.816 -9.959 1.00 12.42 C ATOM 379 CG ARG A 24 -29.241 -7.625 -9.014 1.00 24.44 C ATOM 380 CD ARG A 24 -30.585 -6.916 -9.033 1.00 53.44 C ATOM 381 NE ARG A 24 -31.581 -7.607 -8.219 1.00 72.03 N ATOM 382 CZ ARG A 24 -32.831 -7.183 -8.070 1.00 12.00 C ATOM 383 NH1 ARG A 24 -33.236 -6.076 -8.677 1.00 12.00 N ATOM 384 NH2 ARG A 24 -33.679 -7.867 -7.313 1.00 31.05 N ATOM 0 H ARG A 24 -26.893 -9.070 -8.850 1.00 13.13 H new ATOM 0 HA ARG A 24 -29.432 -10.557 -8.717 1.00 3.32 H new ATOM 0 HB2 ARG A 24 -28.633 -8.563 -10.839 1.00 12.42 H new ATOM 0 HB3 ARG A 24 -30.241 -9.010 -10.303 1.00 12.42 H new ATOM 0 HG2 ARG A 24 -29.020 -7.960 -8.001 1.00 24.44 H new ATOM 0 HG3 ARG A 24 -28.455 -6.925 -9.297 1.00 24.44 H new ATOM 0 HD2 ARG A 24 -30.462 -5.897 -8.667 1.00 53.44 H new ATOM 0 HD3 ARG A 24 -30.943 -6.845 -10.060 1.00 53.44 H new ATOM 0 HE ARG A 24 -31.302 -8.462 -7.738 1.00 72.03 H new ATOM 0 HH11 ARG A 24 -32.587 -5.548 -9.260 1.00 12.00 H new ATOM 0 HH12 ARG A 24 -34.196 -5.753 -8.561 1.00 12.00 H new ATOM 0 HH21 ARG A 24 -33.371 -8.719 -6.845 1.00 31.05 H new ATOM 0 HH22 ARG A 24 -34.639 -7.541 -7.199 1.00 31.05 H new ATOM 398 N GLN A 25 -27.415 -10.608 -11.346 1.00 70.41 N ATOM 399 CA GLN A 25 -26.949 -11.446 -12.445 1.00 54.33 C ATOM 400 C GLN A 25 -25.825 -12.369 -11.988 1.00 2.12 C ATOM 401 O GLN A 25 -25.490 -12.414 -10.804 1.00 70.35 O ATOM 402 CB GLN A 25 -26.470 -10.576 -13.609 1.00 20.31 C ATOM 403 CG GLN A 25 -27.278 -10.765 -14.883 1.00 22.43 C ATOM 404 CD GLN A 25 -28.498 -9.867 -14.939 1.00 24.00 C ATOM 405 OE1 GLN A 25 -28.438 -8.752 -15.458 1.00 13.12 O ATOM 406 NE2 GLN A 25 -29.613 -10.349 -14.404 1.00 13.01 N ATOM 0 H GLN A 25 -27.046 -9.657 -11.354 1.00 70.41 H new ATOM 0 HA GLN A 25 -27.785 -12.061 -12.779 1.00 54.33 H new ATOM 0 HB2 GLN A 25 -26.516 -9.528 -13.312 1.00 20.31 H new ATOM 0 HB3 GLN A 25 -25.424 -10.803 -13.815 1.00 20.31 H new ATOM 0 HG2 GLN A 25 -26.643 -10.562 -15.745 1.00 22.43 H new ATOM 0 HG3 GLN A 25 -27.594 -11.806 -14.957 1.00 22.43 H new ATOM 0 HE21 GLN A 25 -29.617 -11.279 -13.984 1.00 13.01 H new ATOM 0 HE22 GLN A 25 -30.466 -9.790 -14.412 1.00 13.01 H new ATOM 415 N GLN A 26 -25.247 -13.103 -12.933 1.00 43.33 N ATOM 416 CA GLN A 26 -24.160 -14.026 -12.626 1.00 15.50 C ATOM 417 C GLN A 26 -22.823 -13.295 -12.578 1.00 44.11 C ATOM 418 O GLN A 26 -22.125 -13.321 -11.563 1.00 51.34 O ATOM 419 CB GLN A 26 -24.106 -15.146 -13.665 1.00 61.54 C ATOM 420 CG GLN A 26 -24.000 -14.645 -15.096 1.00 44.44 C ATOM 421 CD GLN A 26 -23.526 -15.717 -16.057 1.00 62.12 C ATOM 422 OE1 GLN A 26 -23.551 -16.907 -15.740 1.00 2.55 O ATOM 423 NE2 GLN A 26 -23.090 -15.302 -17.241 1.00 14.51 N ATOM 0 H GLN A 26 -25.513 -13.077 -13.917 1.00 43.33 H new ATOM 0 HA GLN A 26 -24.351 -14.460 -11.644 1.00 15.50 H new ATOM 0 HB2 GLN A 26 -23.252 -15.789 -13.450 1.00 61.54 H new ATOM 0 HB3 GLN A 26 -25.000 -15.762 -13.570 1.00 61.54 H new ATOM 0 HG2 GLN A 26 -24.973 -14.276 -15.421 1.00 44.44 H new ATOM 0 HG3 GLN A 26 -23.311 -13.801 -15.131 1.00 44.44 H new ATOM 0 HE21 GLN A 26 -23.086 -14.306 -17.463 1.00 14.51 H new ATOM 0 HE22 GLN A 26 -22.759 -15.979 -17.928 1.00 14.51 H new TER 432 GLN A 26