USER MOD reduce.3.24.130724 H: found=0, std=0, add=258, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 256 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 SER N :NH3+ 166:sc= -0.0639 (180deg=-0.314) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 13 SER OG : rot -54:sc= 0.0443 USER MOD Single : A 15 LYS NZ :NH3+ 178:sc= -0.527 (180deg=-0.559) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot -63:sc= 1.18 USER MOD Single : A 27 GLN : amide:sc= -0.112 X(o=-0.11,f=-0.043) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -4.238 -5.610 -4.628 1.00 72.22 N ATOM 2 CA SER A 1 -3.116 -5.351 -5.523 1.00 14.40 C ATOM 3 C SER A 1 -2.834 -3.854 -5.620 1.00 71.54 C ATOM 4 O SER A 1 -2.310 -3.375 -6.626 1.00 24.14 O ATOM 5 CB SER A 1 -3.404 -5.919 -6.914 1.00 52.51 C ATOM 6 OG SER A 1 -4.632 -5.425 -7.422 1.00 65.14 O ATOM 0 H1 SER A 1 -4.565 -6.589 -4.755 1.00 72.22 H new ATOM 0 H2 SER A 1 -3.935 -5.471 -3.643 1.00 72.22 H new ATOM 0 H3 SER A 1 -5.015 -4.954 -4.847 1.00 72.22 H new ATOM 0 HA SER A 1 -2.234 -5.844 -5.113 1.00 14.40 H new ATOM 0 HB2 SER A 1 -2.593 -5.655 -7.593 1.00 52.51 H new ATOM 0 HB3 SER A 1 -3.438 -7.007 -6.866 1.00 52.51 H new ATOM 0 HG SER A 1 -4.793 -5.801 -8.313 1.00 65.14 H new ATOM 12 N TRP A 2 -3.186 -3.123 -4.569 1.00 70.13 N ATOM 13 CA TRP A 2 -2.971 -1.681 -4.535 1.00 51.14 C ATOM 14 C TRP A 2 -1.523 -1.338 -4.867 1.00 62.50 C ATOM 15 O TRP A 2 -1.245 -0.320 -5.502 1.00 60.43 O ATOM 16 CB TRP A 2 -3.338 -1.122 -3.160 1.00 31.13 C ATOM 17 CG TRP A 2 -4.798 -0.816 -3.013 1.00 30.50 C ATOM 18 CD1 TRP A 2 -5.464 0.265 -3.516 1.00 24.22 C ATOM 19 CD2 TRP A 2 -5.772 -1.601 -2.315 1.00 43.51 C ATOM 20 NE1 TRP A 2 -6.793 0.200 -3.173 1.00 4.24 N ATOM 21 CE2 TRP A 2 -7.007 -0.935 -2.437 1.00 33.03 C ATOM 22 CE3 TRP A 2 -5.721 -2.801 -1.601 1.00 42.23 C ATOM 23 CZ2 TRP A 2 -8.178 -1.431 -1.870 1.00 14.44 C ATOM 24 CZ3 TRP A 2 -6.884 -3.291 -1.039 1.00 22.22 C ATOM 25 CH2 TRP A 2 -8.099 -2.608 -1.176 1.00 53.41 C ATOM 0 H TRP A 2 -3.621 -3.505 -3.729 1.00 70.13 H new ATOM 0 HA TRP A 2 -3.614 -1.225 -5.288 1.00 51.14 H new ATOM 0 HB2 TRP A 2 -3.046 -1.840 -2.394 1.00 31.13 H new ATOM 0 HB3 TRP A 2 -2.764 -0.213 -2.980 1.00 31.13 H new ATOM 0 HD1 TRP A 2 -5.012 1.055 -4.098 1.00 24.22 H new ATOM 0 HE1 TRP A 2 -7.505 0.886 -3.426 1.00 4.24 H new ATOM 0 HE3 TRP A 2 -4.789 -3.336 -1.490 1.00 42.23 H new ATOM 0 HZ2 TRP A 2 -9.116 -0.905 -1.974 1.00 14.44 H new ATOM 0 HZ3 TRP A 2 -6.856 -4.217 -0.484 1.00 22.22 H new ATOM 0 HH2 TRP A 2 -8.991 -3.018 -0.725 1.00 53.41 H new ATOM 36 N LEU A 3 -0.603 -2.194 -4.434 1.00 52.30 N ATOM 37 CA LEU A 3 0.818 -1.981 -4.686 1.00 30.33 C ATOM 38 C LEU A 3 1.311 -2.881 -5.815 1.00 4.44 C ATOM 39 O LEU A 3 1.556 -4.070 -5.612 1.00 50.15 O ATOM 40 CB LEU A 3 1.627 -2.249 -3.415 1.00 14.40 C ATOM 41 CG LEU A 3 1.022 -1.725 -2.112 1.00 13.21 C ATOM 42 CD1 LEU A 3 0.201 -2.809 -1.431 1.00 1.13 C ATOM 43 CD2 LEU A 3 2.115 -1.218 -1.183 1.00 12.54 C ATOM 0 H LEU A 3 -0.816 -3.041 -3.907 1.00 52.30 H new ATOM 0 HA LEU A 3 0.957 -0.942 -4.986 1.00 30.33 H new ATOM 0 HB2 LEU A 3 1.769 -3.325 -3.319 1.00 14.40 H new ATOM 0 HB3 LEU A 3 2.615 -1.806 -3.537 1.00 14.40 H new ATOM 0 HG LEU A 3 0.360 -0.892 -2.350 1.00 13.21 H new ATOM 0 HD11 LEU A 3 -0.222 -2.418 -0.506 1.00 1.13 H new ATOM 0 HD12 LEU A 3 -0.605 -3.125 -2.093 1.00 1.13 H new ATOM 0 HD13 LEU A 3 0.841 -3.662 -1.206 1.00 1.13 H new ATOM 0 HD21 LEU A 3 1.666 -0.849 -0.261 1.00 12.54 H new ATOM 0 HD22 LEU A 3 2.802 -2.032 -0.952 1.00 12.54 H new ATOM 0 HD23 LEU A 3 2.660 -0.410 -1.670 1.00 12.54 H new ATOM 55 N SER A 4 1.457 -2.304 -7.003 1.00 44.41 N ATOM 56 CA SER A 4 1.920 -3.053 -8.165 1.00 64.11 C ATOM 57 C SER A 4 3.413 -3.352 -8.059 1.00 73.22 C ATOM 58 O SER A 4 4.251 -2.516 -8.396 1.00 3.01 O ATOM 59 CB SER A 4 1.635 -2.272 -9.449 1.00 41.12 C ATOM 60 OG SER A 4 0.244 -2.069 -9.624 1.00 74.02 O ATOM 0 H SER A 4 1.261 -1.320 -7.186 1.00 44.41 H new ATOM 0 HA SER A 4 1.379 -3.999 -8.196 1.00 64.11 H new ATOM 0 HB2 SER A 4 2.145 -1.309 -9.413 1.00 41.12 H new ATOM 0 HB3 SER A 4 2.037 -2.814 -10.305 1.00 41.12 H new ATOM 0 HG SER A 4 0.088 -1.566 -10.451 1.00 74.02 H new ATOM 66 N LYS A 5 3.737 -4.552 -7.589 1.00 3.45 N ATOM 67 CA LYS A 5 5.128 -4.965 -7.438 1.00 55.43 C ATOM 68 C LYS A 5 5.689 -5.476 -8.761 1.00 22.10 C ATOM 69 O LYS A 5 6.876 -5.315 -9.048 1.00 20.02 O ATOM 70 CB LYS A 5 5.245 -6.052 -6.368 1.00 3.44 C ATOM 71 CG LYS A 5 4.339 -7.246 -6.611 1.00 64.24 C ATOM 72 CD LYS A 5 3.470 -7.543 -5.401 1.00 23.21 C ATOM 73 CE LYS A 5 4.264 -8.229 -4.300 1.00 2.15 C ATOM 74 NZ LYS A 5 3.378 -8.936 -3.335 1.00 35.52 N ATOM 0 H LYS A 5 3.055 -5.256 -7.306 1.00 3.45 H new ATOM 0 HA LYS A 5 5.708 -4.096 -7.129 1.00 55.43 H new ATOM 0 HB2 LYS A 5 6.279 -6.395 -6.322 1.00 3.44 H new ATOM 0 HB3 LYS A 5 5.009 -5.620 -5.396 1.00 3.44 H new ATOM 0 HG2 LYS A 5 3.705 -7.053 -7.476 1.00 64.24 H new ATOM 0 HG3 LYS A 5 4.944 -8.121 -6.849 1.00 64.24 H new ATOM 0 HD2 LYS A 5 3.045 -6.614 -5.020 1.00 23.21 H new ATOM 0 HD3 LYS A 5 2.635 -8.177 -5.698 1.00 23.21 H new ATOM 0 HE2 LYS A 5 4.959 -8.942 -4.744 1.00 2.15 H new ATOM 0 HE3 LYS A 5 4.862 -7.489 -3.769 1.00 2.15 H new ATOM 0 HZ1 LYS A 5 3.957 -9.390 -2.600 1.00 35.52 H new ATOM 0 HZ2 LYS A 5 2.731 -8.252 -2.892 1.00 35.52 H new ATOM 0 HZ3 LYS A 5 2.825 -9.660 -3.837 1.00 35.52 H new ATOM 88 N THR A 6 4.829 -6.092 -9.565 1.00 73.54 N ATOM 89 CA THR A 6 5.239 -6.627 -10.858 1.00 32.03 C ATOM 90 C THR A 6 5.352 -5.520 -11.900 1.00 32.22 C ATOM 91 O THR A 6 4.495 -4.641 -11.980 1.00 53.24 O ATOM 92 CB THR A 6 4.250 -7.694 -11.364 1.00 12.02 C ATOM 93 OG1 THR A 6 4.771 -8.327 -12.538 1.00 34.11 O ATOM 94 CG2 THR A 6 2.896 -7.073 -11.674 1.00 62.24 C ATOM 0 H THR A 6 3.843 -6.233 -9.344 1.00 73.54 H new ATOM 0 HA THR A 6 6.216 -7.088 -10.714 1.00 32.03 H new ATOM 0 HB THR A 6 4.119 -8.438 -10.579 1.00 12.02 H new ATOM 0 HG1 THR A 6 4.137 -9.005 -12.853 1.00 34.11 H new ATOM 0 HG21 THR A 6 2.214 -7.846 -12.030 1.00 62.24 H new ATOM 0 HG22 THR A 6 2.489 -6.618 -10.771 1.00 62.24 H new ATOM 0 HG23 THR A 6 3.013 -6.310 -12.444 1.00 62.24 H new ATOM 102 N ALA A 7 6.414 -5.570 -12.696 1.00 64.05 N ATOM 103 CA ALA A 7 6.637 -4.573 -13.736 1.00 5.43 C ATOM 104 C ALA A 7 7.513 -5.130 -14.853 1.00 32.21 C ATOM 105 O ALA A 7 8.145 -4.378 -15.595 1.00 24.15 O ATOM 106 CB ALA A 7 7.270 -3.323 -13.141 1.00 32.11 C ATOM 0 H ALA A 7 7.134 -6.290 -12.641 1.00 64.05 H new ATOM 0 HA ALA A 7 5.670 -4.310 -14.165 1.00 5.43 H new ATOM 0 HB1 ALA A 7 7.431 -2.587 -13.928 1.00 32.11 H new ATOM 0 HB2 ALA A 7 6.607 -2.905 -12.383 1.00 32.11 H new ATOM 0 HB3 ALA A 7 8.226 -3.581 -12.685 1.00 32.11 H new ATOM 112 N LYS A 8 7.546 -6.454 -14.968 1.00 14.41 N ATOM 113 CA LYS A 8 8.343 -7.113 -15.995 1.00 71.31 C ATOM 114 C LYS A 8 8.001 -6.573 -17.380 1.00 35.40 C ATOM 115 O LYS A 8 8.820 -6.623 -18.297 1.00 61.24 O ATOM 116 CB LYS A 8 8.114 -8.626 -15.955 1.00 14.23 C ATOM 117 CG LYS A 8 9.002 -9.401 -16.912 1.00 72.41 C ATOM 118 CD LYS A 8 9.814 -10.460 -16.186 1.00 31.35 C ATOM 119 CE LYS A 8 10.989 -10.936 -17.026 1.00 52.13 C ATOM 120 NZ LYS A 8 12.295 -10.616 -16.386 1.00 53.20 N ATOM 0 H LYS A 8 7.029 -7.091 -14.362 1.00 14.41 H new ATOM 0 HA LYS A 8 9.394 -6.905 -15.793 1.00 71.31 H new ATOM 0 HB2 LYS A 8 8.288 -8.985 -14.940 1.00 14.23 H new ATOM 0 HB3 LYS A 8 7.071 -8.833 -16.192 1.00 14.23 H new ATOM 0 HG2 LYS A 8 8.387 -9.874 -17.678 1.00 72.41 H new ATOM 0 HG3 LYS A 8 9.675 -8.713 -17.424 1.00 72.41 H new ATOM 0 HD2 LYS A 8 10.180 -10.055 -15.243 1.00 31.35 H new ATOM 0 HD3 LYS A 8 9.173 -11.307 -15.942 1.00 31.35 H new ATOM 0 HE2 LYS A 8 10.914 -12.013 -17.179 1.00 52.13 H new ATOM 0 HE3 LYS A 8 10.944 -10.471 -18.011 1.00 52.13 H new ATOM 0 HZ1 LYS A 8 13.070 -10.957 -16.990 1.00 53.20 H new ATOM 0 HZ2 LYS A 8 12.379 -9.587 -16.263 1.00 53.20 H new ATOM 0 HZ3 LYS A 8 12.350 -11.081 -15.457 1.00 53.20 H new ATOM 134 N LYS A 9 6.785 -6.056 -17.524 1.00 62.15 N ATOM 135 CA LYS A 9 6.334 -5.504 -18.796 1.00 44.24 C ATOM 136 C LYS A 9 4.913 -4.963 -18.682 1.00 32.15 C ATOM 137 O LYS A 9 4.094 -5.144 -19.584 1.00 31.44 O ATOM 138 CB LYS A 9 6.398 -6.572 -19.891 1.00 4.42 C ATOM 139 CG LYS A 9 5.961 -7.949 -19.423 1.00 51.12 C ATOM 140 CD LYS A 9 4.486 -7.971 -19.058 1.00 22.32 C ATOM 141 CE LYS A 9 3.993 -9.390 -18.819 1.00 74.11 C ATOM 142 NZ LYS A 9 3.027 -9.458 -17.688 1.00 31.44 N ATOM 0 H LYS A 9 6.094 -6.008 -16.775 1.00 62.15 H new ATOM 0 HA LYS A 9 6.997 -4.680 -19.061 1.00 44.24 H new ATOM 0 HB2 LYS A 9 5.767 -6.264 -20.725 1.00 4.42 H new ATOM 0 HB3 LYS A 9 7.419 -6.633 -20.269 1.00 4.42 H new ATOM 0 HG2 LYS A 9 6.153 -8.680 -20.209 1.00 51.12 H new ATOM 0 HG3 LYS A 9 6.555 -8.246 -18.559 1.00 51.12 H new ATOM 0 HD2 LYS A 9 4.323 -7.372 -18.162 1.00 22.32 H new ATOM 0 HD3 LYS A 9 3.905 -7.513 -19.858 1.00 22.32 H new ATOM 0 HE2 LYS A 9 3.519 -9.767 -19.725 1.00 74.11 H new ATOM 0 HE3 LYS A 9 4.843 -10.040 -18.610 1.00 74.11 H new ATOM 0 HZ1 LYS A 9 2.715 -10.441 -17.557 1.00 31.44 H new ATOM 0 HZ2 LYS A 9 3.487 -9.122 -16.818 1.00 31.44 H new ATOM 0 HZ3 LYS A 9 2.204 -8.858 -17.898 1.00 31.44 H new ATOM 156 N LEU A 10 4.626 -4.298 -17.568 1.00 41.42 N ATOM 157 CA LEU A 10 3.303 -3.728 -17.336 1.00 61.51 C ATOM 158 C LEU A 10 3.386 -2.516 -16.415 1.00 11.33 C ATOM 159 O LEU A 10 2.394 -2.122 -15.801 1.00 65.04 O ATOM 160 CB LEU A 10 2.373 -4.781 -16.730 1.00 53.25 C ATOM 161 CG LEU A 10 2.701 -5.226 -15.305 1.00 15.23 C ATOM 162 CD1 LEU A 10 1.496 -5.035 -14.396 1.00 21.41 C ATOM 163 CD2 LEU A 10 3.157 -6.677 -15.291 1.00 24.22 C ATOM 0 H LEU A 10 5.292 -4.140 -16.811 1.00 41.42 H new ATOM 0 HA LEU A 10 2.900 -3.404 -18.296 1.00 61.51 H new ATOM 0 HB2 LEU A 10 1.356 -4.388 -16.742 1.00 53.25 H new ATOM 0 HB3 LEU A 10 2.383 -5.660 -17.375 1.00 53.25 H new ATOM 0 HG LEU A 10 3.516 -4.607 -14.930 1.00 15.23 H new ATOM 0 HD11 LEU A 10 1.748 -5.357 -13.386 1.00 21.41 H new ATOM 0 HD12 LEU A 10 1.214 -3.982 -14.382 1.00 21.41 H new ATOM 0 HD13 LEU A 10 0.661 -5.629 -14.769 1.00 21.41 H new ATOM 0 HD21 LEU A 10 3.386 -6.977 -14.268 1.00 24.22 H new ATOM 0 HD22 LEU A 10 2.364 -7.312 -15.686 1.00 24.22 H new ATOM 0 HD23 LEU A 10 4.049 -6.784 -15.909 1.00 24.22 H new ATOM 175 N GLU A 11 4.575 -1.927 -16.325 1.00 34.33 N ATOM 176 CA GLU A 11 4.785 -0.758 -15.479 1.00 64.21 C ATOM 177 C GLU A 11 3.751 0.323 -15.777 1.00 74.15 C ATOM 178 O GLU A 11 3.832 1.011 -16.794 1.00 4.54 O ATOM 179 CB GLU A 11 6.195 -0.200 -15.684 1.00 64.51 C ATOM 180 CG GLU A 11 6.530 0.962 -14.765 1.00 13.04 C ATOM 181 CD GLU A 11 6.558 2.292 -15.492 1.00 44.04 C ATOM 182 OE1 GLU A 11 5.478 2.889 -15.682 1.00 21.23 O ATOM 183 OE2 GLU A 11 7.662 2.736 -15.872 1.00 63.14 O ATOM 0 H GLU A 11 5.406 -2.240 -16.827 1.00 34.33 H new ATOM 0 HA GLU A 11 4.671 -1.068 -14.440 1.00 64.21 H new ATOM 0 HB2 GLU A 11 6.919 -0.999 -15.524 1.00 64.51 H new ATOM 0 HB3 GLU A 11 6.301 0.124 -16.719 1.00 64.51 H new ATOM 0 HG2 GLU A 11 5.796 1.007 -13.961 1.00 13.04 H new ATOM 0 HG3 GLU A 11 7.500 0.785 -14.301 1.00 13.04 H new ATOM 190 N ASN A 12 2.777 0.465 -14.884 1.00 20.42 N ATOM 191 CA ASN A 12 1.725 1.461 -15.051 1.00 71.43 C ATOM 192 C ASN A 12 1.799 2.520 -13.955 1.00 70.44 C ATOM 193 O ASN A 12 1.150 2.399 -12.917 1.00 15.23 O ATOM 194 CB ASN A 12 0.350 0.789 -15.035 1.00 25.34 C ATOM 195 CG ASN A 12 -0.687 1.574 -15.813 1.00 43.54 C ATOM 196 OD1 ASN A 12 -0.682 2.806 -15.808 1.00 21.50 O ATOM 197 ND2 ASN A 12 -1.583 0.864 -16.488 1.00 51.12 N ATOM 0 H ASN A 12 2.694 -0.097 -14.037 1.00 20.42 H new ATOM 0 HA ASN A 12 1.872 1.950 -16.014 1.00 71.43 H new ATOM 0 HB2 ASN A 12 0.434 -0.213 -15.456 1.00 25.34 H new ATOM 0 HB3 ASN A 12 0.017 0.675 -14.004 1.00 25.34 H new ATOM 0 HD21 ASN A 12 -2.305 1.338 -17.031 1.00 51.12 H new ATOM 0 HD22 ASN A 12 -1.549 -0.155 -16.464 1.00 51.12 H new ATOM 204 N SER A 13 2.595 3.557 -14.195 1.00 55.04 N ATOM 205 CA SER A 13 2.756 4.636 -13.228 1.00 43.10 C ATOM 206 C SER A 13 3.395 4.121 -11.942 1.00 11.23 C ATOM 207 O SER A 13 3.096 4.605 -10.850 1.00 42.45 O ATOM 208 CB SER A 13 1.403 5.278 -12.917 1.00 51.24 C ATOM 209 OG SER A 13 1.567 6.582 -12.387 1.00 53.25 O ATOM 0 H SER A 13 3.138 3.673 -15.051 1.00 55.04 H new ATOM 0 HA SER A 13 3.414 5.387 -13.665 1.00 43.10 H new ATOM 0 HB2 SER A 13 0.802 5.324 -13.825 1.00 51.24 H new ATOM 0 HB3 SER A 13 0.858 4.658 -12.205 1.00 51.24 H new ATOM 0 HG SER A 13 2.162 6.547 -11.609 1.00 53.25 H new ATOM 215 N ALA A 14 4.276 3.136 -12.079 1.00 60.22 N ATOM 216 CA ALA A 14 4.959 2.556 -10.930 1.00 31.35 C ATOM 217 C ALA A 14 6.409 3.023 -10.859 1.00 14.54 C ATOM 218 O ALA A 14 7.156 2.630 -9.963 1.00 20.31 O ATOM 219 CB ALA A 14 4.895 1.037 -10.989 1.00 32.33 C ATOM 0 H ALA A 14 4.534 2.723 -12.975 1.00 60.22 H new ATOM 0 HA ALA A 14 4.451 2.896 -10.028 1.00 31.35 H new ATOM 0 HB1 ALA A 14 5.409 0.617 -10.124 1.00 32.33 H new ATOM 0 HB2 ALA A 14 3.853 0.716 -10.983 1.00 32.33 H new ATOM 0 HB3 ALA A 14 5.377 0.688 -11.902 1.00 32.33 H new ATOM 225 N LYS A 15 6.801 3.865 -11.809 1.00 11.43 N ATOM 226 CA LYS A 15 8.161 4.388 -11.855 1.00 3.14 C ATOM 227 C LYS A 15 8.240 5.760 -11.193 1.00 14.05 C ATOM 228 O LYS A 15 9.313 6.204 -10.785 1.00 22.35 O ATOM 229 CB LYS A 15 8.645 4.481 -13.303 1.00 64.34 C ATOM 230 CG LYS A 15 8.147 5.716 -14.033 1.00 60.14 C ATOM 231 CD LYS A 15 6.730 5.526 -14.548 1.00 63.45 C ATOM 232 CE LYS A 15 5.759 6.484 -13.876 1.00 43.13 C ATOM 233 NZ LYS A 15 4.789 7.062 -14.847 1.00 43.41 N ATOM 0 H LYS A 15 6.195 4.200 -12.558 1.00 11.43 H new ATOM 0 HA LYS A 15 8.805 3.702 -11.306 1.00 3.14 H new ATOM 0 HB2 LYS A 15 9.735 4.478 -13.314 1.00 64.34 H new ATOM 0 HB3 LYS A 15 8.318 3.593 -13.844 1.00 64.34 H new ATOM 0 HG2 LYS A 15 8.179 6.574 -13.362 1.00 60.14 H new ATOM 0 HG3 LYS A 15 8.812 5.939 -14.868 1.00 60.14 H new ATOM 0 HD2 LYS A 15 6.710 5.683 -15.626 1.00 63.45 H new ATOM 0 HD3 LYS A 15 6.412 4.499 -14.369 1.00 63.45 H new ATOM 0 HE2 LYS A 15 5.217 5.959 -13.090 1.00 43.13 H new ATOM 0 HE3 LYS A 15 6.316 7.289 -13.396 1.00 43.13 H new ATOM 0 HZ1 LYS A 15 4.123 7.683 -14.345 1.00 43.41 H new ATOM 0 HZ2 LYS A 15 5.302 7.613 -15.564 1.00 43.41 H new ATOM 0 HZ3 LYS A 15 4.263 6.294 -15.311 1.00 43.41 H new ATOM 247 N LYS A 16 7.096 6.427 -11.088 1.00 15.54 N ATOM 248 CA LYS A 16 7.033 7.748 -10.472 1.00 62.05 C ATOM 249 C LYS A 16 6.986 7.638 -8.952 1.00 11.22 C ATOM 250 O LYS A 16 7.505 8.500 -8.242 1.00 34.34 O ATOM 251 CB LYS A 16 5.807 8.511 -10.978 1.00 13.13 C ATOM 252 CG LYS A 16 6.120 9.919 -11.453 1.00 52.32 C ATOM 253 CD LYS A 16 7.013 9.907 -12.682 1.00 43.01 C ATOM 254 CE LYS A 16 6.198 9.825 -13.963 1.00 52.24 C ATOM 255 NZ LYS A 16 6.099 11.146 -14.644 1.00 3.24 N ATOM 0 H LYS A 16 6.199 6.075 -11.422 1.00 15.54 H new ATOM 0 HA LYS A 16 7.934 8.295 -10.751 1.00 62.05 H new ATOM 0 HB2 LYS A 16 5.355 7.952 -11.797 1.00 13.13 H new ATOM 0 HB3 LYS A 16 5.066 8.562 -10.180 1.00 13.13 H new ATOM 0 HG2 LYS A 16 5.191 10.442 -11.682 1.00 52.32 H new ATOM 0 HG3 LYS A 16 6.609 10.474 -10.652 1.00 52.32 H new ATOM 0 HD2 LYS A 16 7.626 10.808 -12.697 1.00 43.01 H new ATOM 0 HD3 LYS A 16 7.695 9.059 -12.629 1.00 43.01 H new ATOM 0 HE2 LYS A 16 6.655 9.102 -14.638 1.00 52.24 H new ATOM 0 HE3 LYS A 16 5.197 9.459 -13.734 1.00 52.24 H new ATOM 0 HZ1 LYS A 16 5.536 11.047 -15.513 1.00 3.24 H new ATOM 0 HZ2 LYS A 16 5.640 11.830 -14.009 1.00 3.24 H new ATOM 0 HZ3 LYS A 16 7.052 11.484 -14.886 1.00 3.24 H new ATOM 269 N ARG A 17 6.362 6.573 -8.459 1.00 43.01 N ATOM 270 CA ARG A 17 6.248 6.351 -7.023 1.00 2.13 C ATOM 271 C ARG A 17 7.593 5.943 -6.427 1.00 55.30 C ATOM 272 O ARG A 17 7.894 6.259 -5.276 1.00 35.05 O ATOM 273 CB ARG A 17 5.202 5.273 -6.733 1.00 50.12 C ATOM 274 CG ARG A 17 5.712 3.857 -6.946 1.00 13.05 C ATOM 275 CD ARG A 17 4.577 2.900 -7.273 1.00 34.42 C ATOM 276 NE ARG A 17 4.316 1.966 -6.180 1.00 54.22 N ATOM 277 CZ ARG A 17 3.571 2.264 -5.121 1.00 43.21 C ATOM 278 NH1 ARG A 17 3.017 3.464 -5.013 1.00 32.44 N ATOM 279 NH2 ARG A 17 3.380 1.361 -4.168 1.00 12.10 N ATOM 0 H ARG A 17 5.928 5.850 -9.033 1.00 43.01 H new ATOM 0 HA ARG A 17 5.934 7.287 -6.560 1.00 2.13 H new ATOM 0 HB2 ARG A 17 4.862 5.377 -5.703 1.00 50.12 H new ATOM 0 HB3 ARG A 17 4.335 5.438 -7.373 1.00 50.12 H new ATOM 0 HG2 ARG A 17 6.441 3.850 -7.757 1.00 13.05 H new ATOM 0 HG3 ARG A 17 6.229 3.517 -6.049 1.00 13.05 H new ATOM 0 HD2 ARG A 17 3.673 3.470 -7.487 1.00 34.42 H new ATOM 0 HD3 ARG A 17 4.823 2.341 -8.176 1.00 34.42 H new ATOM 0 HE ARG A 17 4.728 1.034 -6.233 1.00 54.22 H new ATOM 0 HH11 ARG A 17 3.162 4.160 -5.744 1.00 32.44 H new ATOM 0 HH12 ARG A 17 2.445 3.690 -4.199 1.00 32.44 H new ATOM 0 HH21 ARG A 17 3.805 0.437 -4.248 1.00 12.10 H new ATOM 0 HH22 ARG A 17 2.808 1.590 -3.355 1.00 12.10 H new ATOM 293 N ILE A 18 8.396 5.240 -7.219 1.00 14.45 N ATOM 294 CA ILE A 18 9.707 4.790 -6.769 1.00 43.35 C ATOM 295 C ILE A 18 10.752 5.888 -6.937 1.00 2.33 C ATOM 296 O ILE A 18 11.755 5.919 -6.224 1.00 23.51 O ATOM 297 CB ILE A 18 10.167 3.538 -7.540 1.00 11.24 C ATOM 298 CG1 ILE A 18 10.466 3.891 -8.998 1.00 42.10 C ATOM 299 CG2 ILE A 18 9.108 2.449 -7.459 1.00 62.40 C ATOM 300 CD1 ILE A 18 10.914 2.707 -9.826 1.00 40.34 C ATOM 0 H ILE A 18 8.162 4.970 -8.174 1.00 14.45 H new ATOM 0 HA ILE A 18 9.610 4.542 -5.712 1.00 43.35 H new ATOM 0 HB ILE A 18 11.082 3.163 -7.082 1.00 11.24 H new ATOM 0 HG12 ILE A 18 9.573 4.323 -9.449 1.00 42.10 H new ATOM 0 HG13 ILE A 18 11.240 4.658 -9.026 1.00 42.10 H new ATOM 0 HG21 ILE A 18 9.447 1.571 -8.008 1.00 62.40 H new ATOM 0 HG22 ILE A 18 8.940 2.182 -6.416 1.00 62.40 H new ATOM 0 HG23 ILE A 18 8.178 2.813 -7.895 1.00 62.40 H new ATOM 0 HD11 ILE A 18 11.108 3.031 -10.849 1.00 40.34 H new ATOM 0 HD12 ILE A 18 11.825 2.288 -9.399 1.00 40.34 H new ATOM 0 HD13 ILE A 18 10.132 1.948 -9.828 1.00 40.34 H new ATOM 312 N SER A 19 10.509 6.790 -7.882 1.00 51.14 N ATOM 313 CA SER A 19 11.430 7.890 -8.145 1.00 32.20 C ATOM 314 C SER A 19 11.516 8.825 -6.943 1.00 10.13 C ATOM 315 O SER A 19 12.419 9.656 -6.854 1.00 12.43 O ATOM 316 CB SER A 19 10.985 8.671 -9.383 1.00 14.34 C ATOM 317 OG SER A 19 9.914 9.547 -9.075 1.00 33.21 O ATOM 0 H SER A 19 9.682 6.781 -8.479 1.00 51.14 H new ATOM 0 HA SER A 19 12.419 7.468 -8.327 1.00 32.20 H new ATOM 0 HB2 SER A 19 11.825 9.243 -9.778 1.00 14.34 H new ATOM 0 HB3 SER A 19 10.677 7.976 -10.164 1.00 14.34 H new ATOM 0 HG SER A 19 9.138 9.025 -8.783 1.00 33.21 H new ATOM 323 N GLU A 20 10.569 8.682 -6.020 1.00 63.24 N ATOM 324 CA GLU A 20 10.538 9.514 -4.824 1.00 14.44 C ATOM 325 C GLU A 20 11.417 8.922 -3.726 1.00 14.54 C ATOM 326 O GLU A 20 12.209 9.627 -3.102 1.00 40.42 O ATOM 327 CB GLU A 20 9.101 9.664 -4.317 1.00 64.23 C ATOM 328 CG GLU A 20 8.743 11.084 -3.912 1.00 65.14 C ATOM 329 CD GLU A 20 8.095 11.154 -2.543 1.00 45.33 C ATOM 330 OE1 GLU A 20 7.368 10.205 -2.182 1.00 43.22 O ATOM 331 OE2 GLU A 20 8.315 12.158 -1.833 1.00 70.33 O ATOM 0 H GLU A 20 9.814 7.998 -6.078 1.00 63.24 H new ATOM 0 HA GLU A 20 10.928 10.497 -5.087 1.00 14.44 H new ATOM 0 HB2 GLU A 20 8.414 9.333 -5.096 1.00 64.23 H new ATOM 0 HB3 GLU A 20 8.956 9.004 -3.462 1.00 64.23 H new ATOM 0 HG2 GLU A 20 9.644 11.697 -3.915 1.00 65.14 H new ATOM 0 HG3 GLU A 20 8.066 11.509 -4.653 1.00 65.14 H new ATOM 338 N GLY A 21 11.269 7.621 -3.494 1.00 42.35 N ATOM 339 CA GLY A 21 12.055 6.956 -2.472 1.00 32.04 C ATOM 340 C GLY A 21 13.460 6.633 -2.938 1.00 44.44 C ATOM 341 O GLY A 21 14.411 6.697 -2.158 1.00 35.13 O ATOM 0 H GLY A 21 10.619 7.016 -3.996 1.00 42.35 H new ATOM 0 HA2 GLY A 21 12.106 7.591 -1.587 1.00 32.04 H new ATOM 0 HA3 GLY A 21 11.554 6.035 -2.175 1.00 32.04 H new ATOM 345 N ILE A 22 13.593 6.285 -4.214 1.00 22.14 N ATOM 346 CA ILE A 22 14.893 5.951 -4.782 1.00 60.53 C ATOM 347 C ILE A 22 15.742 7.201 -4.985 1.00 25.42 C ATOM 348 O ILE A 22 16.968 7.124 -5.064 1.00 41.40 O ATOM 349 CB ILE A 22 14.747 5.219 -6.130 1.00 13.13 C ATOM 350 CG1 ILE A 22 13.953 3.924 -5.948 1.00 61.41 C ATOM 351 CG2 ILE A 22 16.116 4.929 -6.726 1.00 71.22 C ATOM 352 CD1 ILE A 22 13.657 3.209 -7.248 1.00 65.10 C ATOM 0 H ILE A 22 12.817 6.227 -4.873 1.00 22.14 H new ATOM 0 HA ILE A 22 15.388 5.290 -4.070 1.00 60.53 H new ATOM 0 HB ILE A 22 14.202 5.863 -6.820 1.00 13.13 H new ATOM 0 HG12 ILE A 22 14.511 3.254 -5.293 1.00 61.41 H new ATOM 0 HG13 ILE A 22 13.013 4.151 -5.445 1.00 61.41 H new ATOM 0 HG21 ILE A 22 15.996 4.412 -7.678 1.00 71.22 H new ATOM 0 HG22 ILE A 22 16.649 5.866 -6.887 1.00 71.22 H new ATOM 0 HG23 ILE A 22 16.685 4.301 -6.041 1.00 71.22 H new ATOM 0 HD11 ILE A 22 13.092 2.300 -7.043 1.00 65.10 H new ATOM 0 HD12 ILE A 22 13.072 3.861 -7.897 1.00 65.10 H new ATOM 0 HD13 ILE A 22 14.593 2.950 -7.742 1.00 65.10 H new ATOM 364 N ALA A 23 15.082 8.351 -5.066 1.00 3.20 N ATOM 365 CA ALA A 23 15.777 9.619 -5.255 1.00 73.31 C ATOM 366 C ALA A 23 16.518 10.033 -3.988 1.00 60.15 C ATOM 367 O ALA A 23 17.613 10.592 -4.054 1.00 24.41 O ATOM 368 CB ALA A 23 14.793 10.702 -5.672 1.00 2.34 C ATOM 0 H ALA A 23 14.067 8.431 -5.004 1.00 3.20 H new ATOM 0 HA ALA A 23 16.513 9.488 -6.048 1.00 73.31 H new ATOM 0 HB1 ALA A 23 15.325 11.643 -5.810 1.00 2.34 H new ATOM 0 HB2 ALA A 23 14.313 10.416 -6.608 1.00 2.34 H new ATOM 0 HB3 ALA A 23 14.036 10.823 -4.898 1.00 2.34 H new ATOM 374 N ILE A 24 15.914 9.756 -2.838 1.00 10.22 N ATOM 375 CA ILE A 24 16.518 10.100 -1.557 1.00 11.14 C ATOM 376 C ILE A 24 17.410 8.972 -1.049 1.00 42.41 C ATOM 377 O ILE A 24 18.376 9.210 -0.324 1.00 34.32 O ATOM 378 CB ILE A 24 15.447 10.410 -0.494 1.00 74.42 C ATOM 379 CG1 ILE A 24 14.528 9.202 -0.298 1.00 54.14 C ATOM 380 CG2 ILE A 24 14.641 11.636 -0.896 1.00 73.23 C ATOM 381 CD1 ILE A 24 13.528 9.379 0.823 1.00 52.21 C ATOM 0 H ILE A 24 15.007 9.294 -2.767 1.00 10.22 H new ATOM 0 HA ILE A 24 17.122 10.992 -1.723 1.00 11.14 H new ATOM 0 HB ILE A 24 15.945 10.621 0.452 1.00 74.42 H new ATOM 0 HG12 ILE A 24 13.990 9.010 -1.227 1.00 54.14 H new ATOM 0 HG13 ILE A 24 15.137 8.321 -0.095 1.00 54.14 H new ATOM 0 HG21 ILE A 24 13.888 11.842 -0.135 1.00 73.23 H new ATOM 0 HG22 ILE A 24 15.306 12.494 -0.990 1.00 73.23 H new ATOM 0 HG23 ILE A 24 14.150 11.451 -1.851 1.00 73.23 H new ATOM 0 HD11 ILE A 24 12.910 8.484 0.904 1.00 52.21 H new ATOM 0 HD12 ILE A 24 14.058 9.540 1.762 1.00 52.21 H new ATOM 0 HD13 ILE A 24 12.894 10.240 0.612 1.00 52.21 H new ATOM 393 N ALA A 25 17.081 7.745 -1.437 1.00 61.31 N ATOM 394 CA ALA A 25 17.855 6.580 -1.025 1.00 13.22 C ATOM 395 C ALA A 25 19.273 6.638 -1.581 1.00 43.43 C ATOM 396 O ALA A 25 20.222 6.189 -0.937 1.00 14.41 O ATOM 397 CB ALA A 25 17.162 5.301 -1.472 1.00 44.31 C ATOM 0 H ALA A 25 16.284 7.531 -2.036 1.00 61.31 H new ATOM 0 HA ALA A 25 17.920 6.584 0.063 1.00 13.22 H new ATOM 0 HB1 ALA A 25 17.751 4.439 -1.158 1.00 44.31 H new ATOM 0 HB2 ALA A 25 16.171 5.247 -1.021 1.00 44.31 H new ATOM 0 HB3 ALA A 25 17.067 5.299 -2.558 1.00 44.31 H new ATOM 403 N ILE A 26 19.411 7.193 -2.781 1.00 11.22 N ATOM 404 CA ILE A 26 20.714 7.310 -3.423 1.00 23.21 C ATOM 405 C ILE A 26 21.352 8.664 -3.131 1.00 32.12 C ATOM 406 O ILE A 26 22.574 8.804 -3.158 1.00 61.43 O ATOM 407 CB ILE A 26 20.609 7.123 -4.948 1.00 62.20 C ATOM 408 CG1 ILE A 26 19.909 5.802 -5.275 1.00 3.12 C ATOM 409 CG2 ILE A 26 21.991 7.168 -5.584 1.00 32.35 C ATOM 410 CD1 ILE A 26 20.533 4.603 -4.595 1.00 13.44 C ATOM 0 H ILE A 26 18.636 7.569 -3.328 1.00 11.22 H new ATOM 0 HA ILE A 26 21.341 6.519 -3.010 1.00 23.21 H new ATOM 0 HB ILE A 26 20.015 7.939 -5.359 1.00 62.20 H new ATOM 0 HG12 ILE A 26 18.862 5.872 -4.981 1.00 3.12 H new ATOM 0 HG13 ILE A 26 19.927 5.648 -6.354 1.00 3.12 H new ATOM 0 HG21 ILE A 26 21.900 7.034 -6.662 1.00 32.35 H new ATOM 0 HG22 ILE A 26 22.456 8.132 -5.376 1.00 32.35 H new ATOM 0 HG23 ILE A 26 22.608 6.370 -5.170 1.00 32.35 H new ATOM 0 HD11 ILE A 26 19.986 3.702 -4.872 1.00 13.44 H new ATOM 0 HD12 ILE A 26 21.573 4.507 -4.908 1.00 13.44 H new ATOM 0 HD13 ILE A 26 20.491 4.735 -3.514 1.00 13.44 H new ATOM 422 N GLN A 27 20.515 9.657 -2.850 1.00 11.53 N ATOM 423 CA GLN A 27 20.997 11.001 -2.551 1.00 65.40 C ATOM 424 C GLN A 27 21.982 10.979 -1.387 1.00 21.15 C ATOM 425 O GLN A 27 22.830 11.861 -1.261 1.00 43.21 O ATOM 426 CB GLN A 27 19.824 11.926 -2.225 1.00 41.21 C ATOM 427 CG GLN A 27 20.246 13.346 -1.882 1.00 60.20 C ATOM 428 CD GLN A 27 20.940 14.043 -3.035 1.00 43.12 C ATOM 429 OE1 GLN A 27 22.056 14.544 -2.892 1.00 12.43 O ATOM 430 NE2 GLN A 27 20.283 14.078 -4.188 1.00 54.53 N ATOM 0 H GLN A 27 19.500 9.557 -2.823 1.00 11.53 H new ATOM 0 HA GLN A 27 21.513 11.379 -3.433 1.00 65.40 H new ATOM 0 HB2 GLN A 27 19.146 11.953 -3.078 1.00 41.21 H new ATOM 0 HB3 GLN A 27 19.266 11.509 -1.387 1.00 41.21 H new ATOM 0 HG2 GLN A 27 19.368 13.922 -1.590 1.00 60.20 H new ATOM 0 HG3 GLN A 27 20.914 13.325 -1.021 1.00 60.20 H new ATOM 0 HE21 GLN A 27 19.360 13.650 -4.262 1.00 54.53 H new ATOM 0 HE22 GLN A 27 20.701 14.533 -5.000 1.00 54.53 H new ATOM 439 N GLY A 28 21.863 9.964 -0.536 1.00 12.13 N ATOM 440 CA GLY A 28 22.748 9.847 0.608 1.00 64.10 C ATOM 441 C GLY A 28 23.339 8.458 0.744 1.00 62.41 C ATOM 442 O GLY A 28 23.789 8.069 1.821 1.00 45.51 O ATOM 0 H GLY A 28 21.169 9.221 -0.619 1.00 12.13 H new ATOM 0 HA2 GLY A 28 23.555 10.574 0.515 1.00 64.10 H new ATOM 0 HA3 GLY A 28 22.198 10.095 1.516 1.00 64.10 H new ATOM 446 N GLY A 29 23.336 7.705 -0.352 1.00 62.13 N ATOM 447 CA GLY A 29 23.877 6.358 -0.329 1.00 12.31 C ATOM 448 C GLY A 29 25.330 6.324 0.102 1.00 14.12 C ATOM 449 O GLY A 29 25.660 5.912 1.215 1.00 53.44 O ATOM 0 H GLY A 29 22.969 8.004 -1.255 1.00 62.13 H new ATOM 0 HA2 GLY A 29 23.285 5.744 0.350 1.00 12.31 H new ATOM 0 HA3 GLY A 29 23.785 5.916 -1.321 1.00 12.31 H new ATOM 453 N PRO A 30 26.227 6.764 -0.793 1.00 31.44 N ATOM 454 CA PRO A 30 27.667 6.790 -0.521 1.00 43.55 C ATOM 455 C PRO A 30 28.042 7.842 0.517 1.00 2.02 C ATOM 456 O PRO A 30 29.130 7.800 1.092 1.00 31.13 O ATOM 457 CB PRO A 30 28.278 7.140 -1.881 1.00 14.30 C ATOM 458 CG PRO A 30 27.200 7.874 -2.602 1.00 62.24 C ATOM 459 CD PRO A 30 25.904 7.269 -2.138 1.00 25.33 C ATOM 0 HA PRO A 30 28.021 5.845 -0.109 1.00 43.55 H new ATOM 0 HB2 PRO A 30 29.170 7.757 -1.768 1.00 14.30 H new ATOM 0 HB3 PRO A 30 28.578 6.243 -2.423 1.00 14.30 H new ATOM 0 HG2 PRO A 30 27.236 8.940 -2.377 1.00 62.24 H new ATOM 0 HG3 PRO A 30 27.314 7.773 -3.681 1.00 62.24 H new ATOM 0 HD2 PRO A 30 25.103 8.008 -2.108 1.00 25.33 H new ATOM 0 HD3 PRO A 30 25.574 6.468 -2.800 1.00 25.33 H new ATOM 467 N ARG A 31 27.135 8.784 0.753 1.00 32.11 N ATOM 468 CA ARG A 31 27.371 9.847 1.722 1.00 22.14 C ATOM 469 C ARG A 31 28.643 10.619 1.383 1.00 13.30 C ATOM 470 O ARG A 31 28.648 11.850 1.369 1.00 54.33 O ATOM 471 CB ARG A 31 27.476 9.265 3.133 1.00 3.45 C ATOM 472 CG ARG A 31 26.483 9.865 4.115 1.00 52.30 C ATOM 473 CD ARG A 31 26.506 9.134 5.448 1.00 74.31 C ATOM 474 NE ARG A 31 27.210 9.894 6.477 1.00 31.53 N ATOM 475 CZ ARG A 31 27.434 9.436 7.704 1.00 2.21 C ATOM 476 NH1 ARG A 31 27.012 8.229 8.052 1.00 20.54 N ATOM 477 NH2 ARG A 31 28.082 10.187 8.585 1.00 5.22 N ATOM 0 H ARG A 31 26.229 8.833 0.286 1.00 32.11 H new ATOM 0 HA ARG A 31 26.527 10.536 1.682 1.00 22.14 H new ATOM 0 HB2 ARG A 31 27.320 8.187 3.085 1.00 3.45 H new ATOM 0 HB3 ARG A 31 28.487 9.425 3.508 1.00 3.45 H new ATOM 0 HG2 ARG A 31 26.716 10.918 4.272 1.00 52.30 H new ATOM 0 HG3 ARG A 31 25.479 9.821 3.692 1.00 52.30 H new ATOM 0 HD2 ARG A 31 25.484 8.943 5.774 1.00 74.31 H new ATOM 0 HD3 ARG A 31 26.987 8.164 5.321 1.00 74.31 H new ATOM 0 HE ARG A 31 27.548 10.827 6.241 1.00 31.53 H new ATOM 0 HH11 ARG A 31 26.514 7.649 7.377 1.00 20.54 H new ATOM 0 HH12 ARG A 31 27.186 7.880 8.995 1.00 20.54 H new ATOM 0 HH21 ARG A 31 28.408 11.116 8.321 1.00 5.22 H new ATOM 0 HH22 ARG A 31 28.254 9.835 9.527 1.00 5.22 H new TER 491 ARG A 31