USER MOD reduce.3.24.130724 H: found=0, std=0, add=240, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 234 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 17 HIS : no HE2:sc= -1.67 K(o=-3,f=-6.6!) USER MOD Set 1.2: A 21 HIS : no HE2:sc= -2.59 X(o=-3,f=-3.3) USER MOD Set 1.3: A 22 SER OG : rot 63:sc= 1.29 USER MOD Single : A 1 TYR N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 HIS : no HD1:sc= -1.39 K(o=-1.4,f=-3.1) USER MOD Single : A 6 HIS : no HD1:sc= -0.111 X(o=-0.11,f=0) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot -62:sc= -0.296 USER MOD Single : A 25 GLN : amide:sc= -6.96! C(o=-7!,f=-6.4!) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 1.865 -0.131 -0.027 1.00 62.02 N ATOM 2 CA TYR A 1 2.429 -0.182 -1.371 1.00 4.33 C ATOM 3 C TYR A 1 2.216 1.141 -2.101 1.00 62.42 C ATOM 4 O TYR A 1 1.096 1.646 -2.180 1.00 3.11 O ATOM 5 CB TYR A 1 1.800 -1.325 -2.168 1.00 53.02 C ATOM 6 CG TYR A 1 2.810 -2.297 -2.734 1.00 43.35 C ATOM 7 CD1 TYR A 1 3.870 -1.851 -3.515 1.00 2.24 C ATOM 8 CD2 TYR A 1 2.705 -3.660 -2.490 1.00 71.35 C ATOM 9 CE1 TYR A 1 4.796 -2.735 -4.035 1.00 14.22 C ATOM 10 CE2 TYR A 1 3.626 -4.551 -3.005 1.00 64.42 C ATOM 11 CZ TYR A 1 4.670 -4.084 -3.777 1.00 12.11 C ATOM 12 OH TYR A 1 5.589 -4.969 -4.293 1.00 0.53 O ATOM 0 H1 TYR A 1 2.022 -1.042 0.450 1.00 62.02 H new ATOM 0 H2 TYR A 1 2.326 0.628 0.515 1.00 62.02 H new ATOM 0 H3 TYR A 1 0.844 0.058 -0.086 1.00 62.02 H new ATOM 0 HA TYR A 1 3.501 -0.358 -1.282 1.00 4.33 H new ATOM 0 HB2 TYR A 1 1.108 -1.867 -1.524 1.00 53.02 H new ATOM 0 HB3 TYR A 1 1.213 -0.907 -2.986 1.00 53.02 H new ATOM 0 HD1 TYR A 1 3.972 -0.795 -3.719 1.00 2.24 H new ATOM 0 HD2 TYR A 1 1.889 -4.030 -1.887 1.00 71.35 H new ATOM 0 HE1 TYR A 1 5.614 -2.372 -4.640 1.00 14.22 H new ATOM 0 HE2 TYR A 1 3.530 -5.608 -2.805 1.00 64.42 H new ATOM 0 HH TYR A 1 5.357 -5.880 -4.017 1.00 0.53 H new ATOM 22 N TYR A 2 3.299 1.695 -2.635 1.00 10.13 N ATOM 23 CA TYR A 2 3.233 2.960 -3.358 1.00 32.51 C ATOM 24 C TYR A 2 3.220 2.725 -4.865 1.00 75.13 C ATOM 25 O TYR A 2 2.526 3.421 -5.608 1.00 30.22 O ATOM 26 CB TYR A 2 4.417 3.850 -2.979 1.00 44.25 C ATOM 27 CG TYR A 2 5.545 3.103 -2.304 1.00 43.13 C ATOM 28 CD1 TYR A 2 5.745 3.199 -0.933 1.00 2.34 C ATOM 29 CD2 TYR A 2 6.412 2.302 -3.038 1.00 35.12 C ATOM 30 CE1 TYR A 2 6.775 2.519 -0.311 1.00 53.23 C ATOM 31 CE2 TYR A 2 7.443 1.617 -2.425 1.00 12.12 C ATOM 32 CZ TYR A 2 7.620 1.729 -1.062 1.00 4.04 C ATOM 33 OH TYR A 2 8.647 1.050 -0.447 1.00 64.54 O ATOM 0 H TYR A 2 4.233 1.288 -2.581 1.00 10.13 H new ATOM 0 HA TYR A 2 2.307 3.462 -3.079 1.00 32.51 H new ATOM 0 HB2 TYR A 2 4.799 4.334 -3.878 1.00 44.25 H new ATOM 0 HB3 TYR A 2 4.068 4.641 -2.315 1.00 44.25 H new ATOM 0 HD1 TYR A 2 5.084 3.816 -0.342 1.00 2.34 H new ATOM 0 HD2 TYR A 2 6.277 2.214 -4.106 1.00 35.12 H new ATOM 0 HE1 TYR A 2 6.917 2.606 0.756 1.00 53.23 H new ATOM 0 HE2 TYR A 2 8.107 0.997 -3.010 1.00 12.12 H new ATOM 0 HH TYR A 2 9.148 0.539 -1.116 1.00 64.54 H new ATOM 43 N HIS A 3 3.991 1.739 -5.311 1.00 23.41 N ATOM 44 CA HIS A 3 4.068 1.410 -6.730 1.00 25.31 C ATOM 45 C HIS A 3 2.675 1.203 -7.316 1.00 42.02 C ATOM 46 O HIS A 3 2.484 1.278 -8.530 1.00 60.12 O ATOM 47 CB HIS A 3 4.914 0.153 -6.938 1.00 72.14 C ATOM 48 CG HIS A 3 5.899 0.273 -8.060 1.00 73.14 C ATOM 49 ND1 HIS A 3 5.736 1.147 -9.115 1.00 32.15 N ATOM 50 CD2 HIS A 3 7.064 -0.376 -8.288 1.00 45.03 C ATOM 51 CE1 HIS A 3 6.758 1.029 -9.943 1.00 50.11 C ATOM 52 NE2 HIS A 3 7.579 0.112 -9.464 1.00 71.24 N ATOM 0 H HIS A 3 4.572 1.154 -4.710 1.00 23.41 H new ATOM 0 HA HIS A 3 4.539 2.246 -7.247 1.00 25.31 H new ATOM 0 HB2 HIS A 3 5.451 -0.070 -6.016 1.00 72.14 H new ATOM 0 HB3 HIS A 3 4.253 -0.691 -7.134 1.00 72.14 H new ATOM 0 HD2 HIS A 3 7.507 -1.136 -7.662 1.00 45.03 H new ATOM 0 HE1 HIS A 3 6.899 1.587 -10.857 1.00 50.11 H new ATOM 0 HE2 HIS A 3 8.453 -0.185 -9.897 1.00 71.24 H new ATOM 60 N PHE A 4 1.705 0.942 -6.446 1.00 61.03 N ATOM 61 CA PHE A 4 0.330 0.723 -6.878 1.00 74.40 C ATOM 62 C PHE A 4 -0.222 1.957 -7.585 1.00 11.33 C ATOM 63 O PHE A 4 -1.243 1.890 -8.268 1.00 75.55 O ATOM 64 CB PHE A 4 -0.554 0.370 -5.679 1.00 65.13 C ATOM 65 CG PHE A 4 -1.459 -0.803 -5.926 1.00 51.43 C ATOM 66 CD1 PHE A 4 -0.934 -2.050 -6.223 1.00 20.01 C ATOM 67 CD2 PHE A 4 -2.836 -0.657 -5.862 1.00 64.24 C ATOM 68 CE1 PHE A 4 -1.765 -3.131 -6.450 1.00 65.33 C ATOM 69 CE2 PHE A 4 -3.671 -1.735 -6.089 1.00 1.25 C ATOM 70 CZ PHE A 4 -3.135 -2.973 -6.384 1.00 61.00 C ATOM 0 H PHE A 4 1.846 0.877 -5.438 1.00 61.03 H new ATOM 0 HA PHE A 4 0.326 -0.109 -7.582 1.00 74.40 H new ATOM 0 HB2 PHE A 4 0.082 0.154 -4.820 1.00 65.13 H new ATOM 0 HB3 PHE A 4 -1.160 1.237 -5.417 1.00 65.13 H new ATOM 0 HD1 PHE A 4 0.137 -2.179 -6.278 1.00 20.01 H new ATOM 0 HD2 PHE A 4 -3.261 0.309 -5.632 1.00 64.24 H new ATOM 0 HE1 PHE A 4 -1.343 -4.098 -6.679 1.00 65.33 H new ATOM 0 HE2 PHE A 4 -4.742 -1.609 -6.036 1.00 1.25 H new ATOM 0 HZ PHE A 4 -3.786 -3.816 -6.563 1.00 61.00 H new ATOM 80 N TRP A 5 0.461 3.083 -7.414 1.00 13.52 N ATOM 81 CA TRP A 5 0.039 4.334 -8.034 1.00 41.34 C ATOM 82 C TRP A 5 0.171 4.261 -9.552 1.00 32.44 C ATOM 83 O TRP A 5 -0.648 4.819 -10.283 1.00 64.44 O ATOM 84 CB TRP A 5 0.868 5.500 -7.494 1.00 45.42 C ATOM 85 CG TRP A 5 2.265 5.537 -8.036 1.00 42.44 C ATOM 86 CD1 TRP A 5 3.132 4.487 -8.141 1.00 73.02 C ATOM 87 CD2 TRP A 5 2.957 6.683 -8.546 1.00 33.12 C ATOM 88 NE1 TRP A 5 4.320 4.911 -8.685 1.00 64.41 N ATOM 89 CE2 TRP A 5 4.238 6.253 -8.943 1.00 2.40 C ATOM 90 CE3 TRP A 5 2.618 8.029 -8.707 1.00 73.10 C ATOM 91 CZ2 TRP A 5 5.178 7.123 -9.489 1.00 44.10 C ATOM 92 CZ3 TRP A 5 3.552 8.891 -9.249 1.00 20.12 C ATOM 93 CH2 TRP A 5 4.820 8.436 -9.635 1.00 74.53 C ATOM 0 H TRP A 5 1.309 3.156 -6.852 1.00 13.52 H new ATOM 0 HA TRP A 5 -1.010 4.497 -7.786 1.00 41.34 H new ATOM 0 HB2 TRP A 5 0.366 6.437 -7.738 1.00 45.42 H new ATOM 0 HB3 TRP A 5 0.909 5.434 -6.407 1.00 45.42 H new ATOM 0 HD1 TRP A 5 2.915 3.472 -7.841 1.00 73.02 H new ATOM 0 HE1 TRP A 5 5.132 4.321 -8.867 1.00 64.41 H new ATOM 0 HE3 TRP A 5 1.643 8.389 -8.413 1.00 73.10 H new ATOM 0 HZ2 TRP A 5 6.156 6.774 -9.787 1.00 44.10 H new ATOM 0 HZ3 TRP A 5 3.300 9.933 -9.377 1.00 20.12 H new ATOM 0 HH2 TRP A 5 5.528 9.135 -10.056 1.00 74.53 H new ATOM 104 N HIS A 6 1.205 3.569 -10.019 1.00 23.22 N ATOM 105 CA HIS A 6 1.443 3.422 -11.450 1.00 71.14 C ATOM 106 C HIS A 6 1.203 1.983 -11.896 1.00 71.50 C ATOM 107 O HIS A 6 0.673 1.738 -12.980 1.00 43.43 O ATOM 108 CB HIS A 6 2.871 3.844 -11.798 1.00 14.42 C ATOM 109 CG HIS A 6 3.000 5.298 -12.132 1.00 44.53 C ATOM 110 ND1 HIS A 6 4.056 5.813 -12.855 1.00 52.22 N ATOM 111 CD2 HIS A 6 2.199 6.349 -11.840 1.00 14.11 C ATOM 112 CE1 HIS A 6 3.899 7.118 -12.991 1.00 74.25 C ATOM 113 NE2 HIS A 6 2.779 7.468 -12.385 1.00 11.13 N ATOM 0 H HIS A 6 1.891 3.101 -9.427 1.00 23.22 H new ATOM 0 HA HIS A 6 0.742 4.069 -11.977 1.00 71.14 H new ATOM 0 HB2 HIS A 6 3.525 3.613 -10.957 1.00 14.42 H new ATOM 0 HB3 HIS A 6 3.220 3.253 -12.644 1.00 14.42 H new ATOM 0 HD2 HIS A 6 1.275 6.314 -11.282 1.00 14.11 H new ATOM 0 HE1 HIS A 6 4.572 7.785 -13.509 1.00 74.25 H new ATOM 0 HE2 HIS A 6 2.405 8.416 -12.331 1.00 11.13 H new ATOM 121 N ARG A 7 1.597 1.034 -11.053 1.00 32.31 N ATOM 122 CA ARG A 7 1.426 -0.381 -11.361 1.00 63.01 C ATOM 123 C ARG A 7 -0.043 -0.783 -11.276 1.00 54.30 C ATOM 124 O ARG A 7 -0.660 -1.137 -12.280 1.00 41.31 O ATOM 125 CB ARG A 7 2.256 -1.237 -10.403 1.00 23.21 C ATOM 126 CG ARG A 7 3.726 -0.851 -10.358 1.00 54.20 C ATOM 127 CD ARG A 7 4.494 -1.447 -11.527 1.00 24.23 C ATOM 128 NE ARG A 7 4.494 -2.907 -11.494 1.00 73.23 N ATOM 129 CZ ARG A 7 4.986 -3.664 -12.469 1.00 34.23 C ATOM 130 NH1 ARG A 7 5.515 -3.102 -13.546 1.00 43.13 N ATOM 131 NH2 ARG A 7 4.949 -4.987 -12.366 1.00 53.42 N ATOM 0 H ARG A 7 2.037 1.219 -10.152 1.00 32.31 H new ATOM 0 HA ARG A 7 1.772 -0.549 -12.381 1.00 63.01 H new ATOM 0 HB2 ARG A 7 1.837 -1.155 -9.400 1.00 23.21 H new ATOM 0 HB3 ARG A 7 2.173 -2.283 -10.699 1.00 23.21 H new ATOM 0 HG2 ARG A 7 3.819 0.235 -10.376 1.00 54.20 H new ATOM 0 HG3 ARG A 7 4.165 -1.193 -9.421 1.00 54.20 H new ATOM 0 HD2 ARG A 7 4.052 -1.106 -12.463 1.00 24.23 H new ATOM 0 HD3 ARG A 7 5.522 -1.084 -11.509 1.00 24.23 H new ATOM 0 HE ARG A 7 4.095 -3.371 -10.678 1.00 73.23 H new ATOM 0 HH11 ARG A 7 5.545 -2.086 -13.628 1.00 43.13 H new ATOM 0 HH12 ARG A 7 5.892 -3.686 -14.293 1.00 43.13 H new ATOM 0 HH21 ARG A 7 4.543 -5.423 -11.538 1.00 53.42 H new ATOM 0 HH22 ARG A 7 5.327 -5.568 -13.115 1.00 53.42 H new ATOM 145 N GLY A 8 -0.598 -0.725 -10.069 1.00 75.51 N ATOM 146 CA GLY A 8 -1.991 -1.087 -9.875 1.00 44.40 C ATOM 147 C GLY A 8 -2.929 -0.261 -10.733 1.00 2.23 C ATOM 148 O GLY A 8 -4.067 -0.659 -10.981 1.00 11.42 O ATOM 0 H GLY A 8 -0.109 -0.434 -9.223 1.00 75.51 H new ATOM 0 HA2 GLY A 8 -2.125 -2.143 -10.109 1.00 44.40 H new ATOM 0 HA3 GLY A 8 -2.254 -0.957 -8.825 1.00 44.40 H new ATOM 152 N VAL A 9 -2.452 0.894 -11.186 1.00 5.10 N ATOM 153 CA VAL A 9 -3.256 1.779 -12.020 1.00 63.14 C ATOM 154 C VAL A 9 -3.047 1.479 -13.500 1.00 63.24 C ATOM 155 O VAL A 9 -3.807 1.940 -14.353 1.00 24.12 O ATOM 156 CB VAL A 9 -2.920 3.259 -11.755 1.00 72.45 C ATOM 157 CG1 VAL A 9 -3.827 4.166 -12.572 1.00 42.55 C ATOM 158 CG2 VAL A 9 -3.034 3.573 -10.271 1.00 55.05 C ATOM 0 H VAL A 9 -1.512 1.239 -10.989 1.00 5.10 H new ATOM 0 HA VAL A 9 -4.299 1.599 -11.759 1.00 63.14 H new ATOM 0 HB VAL A 9 -1.891 3.442 -12.063 1.00 72.45 H new ATOM 0 HG11 VAL A 9 -3.575 5.208 -12.372 1.00 42.55 H new ATOM 0 HG12 VAL A 9 -3.691 3.957 -13.633 1.00 42.55 H new ATOM 0 HG13 VAL A 9 -4.866 3.985 -12.297 1.00 42.55 H new ATOM 0 HG21 VAL A 9 -2.793 4.623 -10.102 1.00 55.05 H new ATOM 0 HG22 VAL A 9 -4.052 3.375 -9.934 1.00 55.05 H new ATOM 0 HG23 VAL A 9 -2.339 2.947 -9.712 1.00 55.05 H new ATOM 168 N THR A 10 -2.010 0.702 -13.801 1.00 35.25 N ATOM 169 CA THR A 10 -1.700 0.340 -15.178 1.00 32.12 C ATOM 170 C THR A 10 -2.894 -0.324 -15.854 1.00 51.02 C ATOM 171 O THR A 10 -2.959 -0.407 -17.081 1.00 13.21 O ATOM 172 CB THR A 10 -0.490 -0.610 -15.250 1.00 21.31 C ATOM 173 OG1 THR A 10 0.117 -0.533 -16.544 1.00 61.05 O ATOM 174 CG2 THR A 10 -0.910 -2.044 -14.966 1.00 73.51 C ATOM 0 H THR A 10 -1.371 0.312 -13.109 1.00 35.25 H new ATOM 0 HA THR A 10 -1.458 1.265 -15.701 1.00 32.12 H new ATOM 0 HB THR A 10 0.231 -0.302 -14.492 1.00 21.31 H new ATOM 0 HG1 THR A 10 0.886 -1.139 -16.581 1.00 61.05 H new ATOM 0 HG21 THR A 10 -0.039 -2.696 -15.023 1.00 73.51 H new ATOM 0 HG22 THR A 10 -1.345 -2.105 -13.968 1.00 73.51 H new ATOM 0 HG23 THR A 10 -1.648 -2.360 -15.703 1.00 73.51 H new ATOM 182 N LYS A 11 -3.838 -0.796 -15.047 1.00 54.22 N ATOM 183 CA LYS A 11 -5.033 -1.451 -15.567 1.00 65.31 C ATOM 184 C LYS A 11 -5.762 -0.548 -16.556 1.00 52.30 C ATOM 185 O LYS A 11 -6.233 -1.005 -17.598 1.00 2.51 O ATOM 186 CB LYS A 11 -5.971 -1.832 -14.420 1.00 22.13 C ATOM 187 CG LYS A 11 -7.348 -1.201 -14.525 1.00 53.14 C ATOM 188 CD LYS A 11 -8.255 -1.647 -13.390 1.00 44.32 C ATOM 189 CE LYS A 11 -9.203 -2.750 -13.834 1.00 65.23 C ATOM 190 NZ LYS A 11 -10.554 -2.598 -13.227 1.00 23.30 N ATOM 0 H LYS A 11 -3.799 -0.737 -14.029 1.00 54.22 H new ATOM 0 HA LYS A 11 -4.722 -2.356 -16.090 1.00 65.31 H new ATOM 0 HB2 LYS A 11 -6.079 -2.916 -14.395 1.00 22.13 H new ATOM 0 HB3 LYS A 11 -5.516 -1.535 -13.475 1.00 22.13 H new ATOM 0 HG2 LYS A 11 -7.253 -0.115 -14.511 1.00 53.14 H new ATOM 0 HG3 LYS A 11 -7.800 -1.469 -15.480 1.00 53.14 H new ATOM 0 HD2 LYS A 11 -7.649 -2.001 -12.556 1.00 44.32 H new ATOM 0 HD3 LYS A 11 -8.831 -0.796 -13.027 1.00 44.32 H new ATOM 0 HE2 LYS A 11 -9.290 -2.739 -14.920 1.00 65.23 H new ATOM 0 HE3 LYS A 11 -8.788 -3.719 -13.557 1.00 65.23 H new ATOM 0 HZ1 LYS A 11 -11.170 -3.369 -13.554 1.00 23.30 H new ATOM 0 HZ2 LYS A 11 -10.475 -2.634 -12.191 1.00 23.30 H new ATOM 0 HZ3 LYS A 11 -10.962 -1.684 -13.511 1.00 23.30 H new ATOM 204 N ARG A 12 -5.851 0.736 -16.223 1.00 72.13 N ATOM 205 CA ARG A 12 -6.523 1.703 -17.083 1.00 12.03 C ATOM 206 C ARG A 12 -5.589 2.192 -18.186 1.00 31.51 C ATOM 207 O ARG A 12 -6.037 2.721 -19.203 1.00 61.41 O ATOM 208 CB ARG A 12 -7.021 2.891 -16.258 1.00 4.35 C ATOM 209 CG ARG A 12 -6.026 4.038 -16.180 1.00 23.23 C ATOM 210 CD ARG A 12 -6.056 4.710 -14.816 1.00 50.11 C ATOM 211 NE ARG A 12 -7.067 5.762 -14.747 1.00 30.33 N ATOM 212 CZ ARG A 12 -7.404 6.384 -13.623 1.00 1.34 C ATOM 213 NH1 ARG A 12 -6.813 6.063 -12.480 1.00 61.31 N ATOM 214 NH2 ARG A 12 -8.333 7.331 -13.640 1.00 54.11 N ATOM 0 H ARG A 12 -5.466 1.130 -15.364 1.00 72.13 H new ATOM 0 HA ARG A 12 -7.376 1.208 -17.547 1.00 12.03 H new ATOM 0 HB2 ARG A 12 -7.952 3.258 -16.690 1.00 4.35 H new ATOM 0 HB3 ARG A 12 -7.250 2.551 -15.248 1.00 4.35 H new ATOM 0 HG2 ARG A 12 -5.022 3.664 -16.381 1.00 23.23 H new ATOM 0 HG3 ARG A 12 -6.254 4.772 -16.953 1.00 23.23 H new ATOM 0 HD2 ARG A 12 -6.257 3.963 -14.048 1.00 50.11 H new ATOM 0 HD3 ARG A 12 -5.076 5.134 -14.599 1.00 50.11 H new ATOM 0 HE ARG A 12 -7.540 6.034 -15.609 1.00 30.33 H new ATOM 0 HH11 ARG A 12 -6.097 5.336 -12.462 1.00 61.31 H new ATOM 0 HH12 ARG A 12 -7.074 6.543 -11.619 1.00 61.31 H new ATOM 0 HH21 ARG A 12 -8.789 7.582 -14.517 1.00 54.11 H new ATOM 0 HH22 ARG A 12 -8.591 7.808 -12.776 1.00 54.11 H new ATOM 228 N SER A 13 -4.289 2.011 -17.977 1.00 30.35 N ATOM 229 CA SER A 13 -3.291 2.437 -18.951 1.00 33.31 C ATOM 230 C SER A 13 -3.027 1.336 -19.974 1.00 42.52 C ATOM 231 O SER A 13 -2.485 1.591 -21.051 1.00 24.34 O ATOM 232 CB SER A 13 -1.988 2.817 -18.245 1.00 71.42 C ATOM 233 OG SER A 13 -1.844 4.224 -18.163 1.00 71.11 O ATOM 0 H SER A 13 -3.902 1.572 -17.142 1.00 30.35 H new ATOM 0 HA SER A 13 -3.679 3.310 -19.475 1.00 33.31 H new ATOM 0 HB2 SER A 13 -1.975 2.388 -17.243 1.00 71.42 H new ATOM 0 HB3 SER A 13 -1.141 2.392 -18.784 1.00 71.42 H new ATOM 0 HG SER A 13 -1.005 4.441 -17.706 1.00 71.11 H new ATOM 239 N LEU A 14 -3.413 0.113 -19.631 1.00 33.22 N ATOM 240 CA LEU A 14 -3.219 -1.028 -20.519 1.00 22.45 C ATOM 241 C LEU A 14 -4.506 -1.363 -21.265 1.00 32.53 C ATOM 242 O LEU A 14 -4.472 -1.851 -22.395 1.00 2.44 O ATOM 243 CB LEU A 14 -2.747 -2.245 -19.721 1.00 25.30 C ATOM 244 CG LEU A 14 -3.734 -2.799 -18.694 1.00 35.13 C ATOM 245 CD1 LEU A 14 -4.658 -3.822 -19.338 1.00 44.52 C ATOM 246 CD2 LEU A 14 -2.991 -3.416 -17.517 1.00 53.55 C ATOM 0 H LEU A 14 -3.862 -0.115 -18.744 1.00 33.22 H new ATOM 0 HA LEU A 14 -2.456 -0.762 -21.251 1.00 22.45 H new ATOM 0 HB2 LEU A 14 -2.500 -3.041 -20.423 1.00 25.30 H new ATOM 0 HB3 LEU A 14 -1.826 -1.979 -19.203 1.00 25.30 H new ATOM 0 HG LEU A 14 -4.342 -1.974 -18.322 1.00 35.13 H new ATOM 0 HD11 LEU A 14 -5.353 -4.205 -18.591 1.00 44.52 H new ATOM 0 HD12 LEU A 14 -5.217 -3.350 -20.146 1.00 44.52 H new ATOM 0 HD13 LEU A 14 -4.066 -4.645 -19.739 1.00 44.52 H new ATOM 0 HD21 LEU A 14 -3.710 -3.805 -16.796 1.00 53.55 H new ATOM 0 HD22 LEU A 14 -2.358 -4.229 -17.872 1.00 53.55 H new ATOM 0 HD23 LEU A 14 -2.373 -2.657 -17.039 1.00 53.55 H new ATOM 258 N SER A 15 -5.641 -1.097 -20.626 1.00 21.23 N ATOM 259 CA SER A 15 -6.940 -1.372 -21.228 1.00 51.12 C ATOM 260 C SER A 15 -6.869 -1.259 -22.748 1.00 61.00 C ATOM 261 O SER A 15 -7.166 -2.203 -23.481 1.00 11.32 O ATOM 262 CB SER A 15 -7.994 -0.406 -20.683 1.00 5.14 C ATOM 263 OG SER A 15 -7.456 0.406 -19.653 1.00 34.24 O ATOM 0 H SER A 15 -5.687 -0.691 -19.691 1.00 21.23 H new ATOM 0 HA SER A 15 -7.224 -2.392 -20.969 1.00 51.12 H new ATOM 0 HB2 SER A 15 -8.367 0.224 -21.490 1.00 5.14 H new ATOM 0 HB3 SER A 15 -8.845 -0.969 -20.300 1.00 5.14 H new ATOM 0 HG SER A 15 -7.175 -0.160 -18.904 1.00 34.24 H new ATOM 269 N PRO A 16 -6.465 -0.076 -23.234 1.00 51.03 N ATOM 270 CA PRO A 16 -6.344 0.190 -24.671 1.00 34.21 C ATOM 271 C PRO A 16 -5.190 -0.576 -25.307 1.00 62.52 C ATOM 272 O PRO A 16 -4.306 0.015 -25.929 1.00 14.24 O ATOM 273 CB PRO A 16 -6.084 1.697 -24.732 1.00 71.01 C ATOM 274 CG PRO A 16 -5.469 2.029 -23.416 1.00 74.03 C ATOM 275 CD PRO A 16 -6.095 1.093 -22.419 1.00 42.12 C ATOM 0 HA PRO A 16 -7.231 -0.126 -25.220 1.00 34.21 H new ATOM 0 HB2 PRO A 16 -5.417 1.951 -25.556 1.00 71.01 H new ATOM 0 HB3 PRO A 16 -7.009 2.252 -24.888 1.00 71.01 H new ATOM 0 HG2 PRO A 16 -4.387 1.900 -23.447 1.00 74.03 H new ATOM 0 HG3 PRO A 16 -5.658 3.068 -23.148 1.00 74.03 H new ATOM 0 HD2 PRO A 16 -5.397 0.825 -21.626 1.00 42.12 H new ATOM 0 HD3 PRO A 16 -6.966 1.540 -21.940 1.00 42.12 H new ATOM 283 N HIS A 17 -5.203 -1.896 -25.149 1.00 22.22 N ATOM 284 CA HIS A 17 -4.156 -2.744 -25.709 1.00 54.13 C ATOM 285 C HIS A 17 -4.754 -3.997 -26.343 1.00 45.43 C ATOM 286 O HIS A 17 -5.967 -4.091 -26.531 1.00 45.24 O ATOM 287 CB HIS A 17 -3.153 -3.136 -24.625 1.00 3.04 C ATOM 288 CG HIS A 17 -3.665 -4.185 -23.686 1.00 3.53 C ATOM 289 ND1 HIS A 17 -2.837 -5.037 -22.986 1.00 0.45 N ATOM 290 CD2 HIS A 17 -4.929 -4.515 -23.332 1.00 4.14 C ATOM 291 CE1 HIS A 17 -3.570 -5.847 -22.243 1.00 23.02 C ATOM 292 NE2 HIS A 17 -4.843 -5.551 -22.434 1.00 44.23 N ATOM 0 H HIS A 17 -5.927 -2.402 -24.638 1.00 22.22 H new ATOM 0 HA HIS A 17 -3.639 -2.177 -26.483 1.00 54.13 H new ATOM 0 HB2 HIS A 17 -2.241 -3.499 -25.099 1.00 3.04 H new ATOM 0 HB3 HIS A 17 -2.883 -2.248 -24.053 1.00 3.04 H new ATOM 0 HD1 HIS A 17 -1.818 -5.041 -23.034 1.00 0.45 H new ATOM 0 HD2 HIS A 17 -5.836 -4.050 -23.689 1.00 4.14 H new ATOM 0 HE1 HIS A 17 -3.192 -6.620 -21.590 1.00 23.02 H new ATOM 300 N ARG A 18 -3.894 -4.955 -26.671 1.00 64.42 N ATOM 301 CA ARG A 18 -4.336 -6.201 -27.286 1.00 31.12 C ATOM 302 C ARG A 18 -5.528 -6.786 -26.533 1.00 4.32 C ATOM 303 O ARG A 18 -5.393 -7.338 -25.441 1.00 2.13 O ATOM 304 CB ARG A 18 -3.191 -7.215 -27.316 1.00 2.13 C ATOM 305 CG ARG A 18 -2.319 -7.112 -28.556 1.00 61.35 C ATOM 306 CD ARG A 18 -1.024 -7.894 -28.394 1.00 15.41 C ATOM 307 NE ARG A 18 0.008 -7.441 -29.322 1.00 5.34 N ATOM 308 CZ ARG A 18 1.117 -8.126 -29.579 1.00 1.24 C ATOM 309 NH1 ARG A 18 1.335 -9.289 -28.981 1.00 70.20 N ATOM 310 NH2 ARG A 18 2.010 -7.648 -30.435 1.00 44.34 N ATOM 0 H ARG A 18 -2.887 -4.893 -26.521 1.00 64.42 H new ATOM 0 HA ARG A 18 -4.645 -5.982 -28.308 1.00 31.12 H new ATOM 0 HB2 ARG A 18 -2.569 -7.074 -26.432 1.00 2.13 H new ATOM 0 HB3 ARG A 18 -3.606 -8.221 -27.257 1.00 2.13 H new ATOM 0 HG2 ARG A 18 -2.867 -7.489 -29.420 1.00 61.35 H new ATOM 0 HG3 ARG A 18 -2.090 -6.065 -28.755 1.00 61.35 H new ATOM 0 HD2 ARG A 18 -0.663 -7.789 -27.371 1.00 15.41 H new ATOM 0 HD3 ARG A 18 -1.218 -8.954 -28.557 1.00 15.41 H new ATOM 0 HE ARG A 18 -0.130 -6.550 -29.799 1.00 5.34 H new ATOM 0 HH11 ARG A 18 0.651 -9.660 -28.322 1.00 70.20 H new ATOM 0 HH12 ARG A 18 2.187 -9.813 -29.180 1.00 70.20 H new ATOM 0 HH21 ARG A 18 1.846 -6.754 -30.897 1.00 44.34 H new ATOM 0 HH22 ARG A 18 2.861 -8.175 -30.631 1.00 44.34 H new ATOM 324 N PRO A 19 -6.723 -6.662 -27.128 1.00 40.25 N ATOM 325 CA PRO A 19 -7.961 -7.172 -26.532 1.00 12.50 C ATOM 326 C PRO A 19 -8.015 -8.695 -26.521 1.00 70.41 C ATOM 327 O PRO A 19 -8.985 -9.288 -26.049 1.00 31.22 O ATOM 328 CB PRO A 19 -9.053 -6.604 -27.442 1.00 72.45 C ATOM 329 CG PRO A 19 -8.379 -6.387 -28.753 1.00 4.12 C ATOM 330 CD PRO A 19 -6.958 -6.015 -28.430 1.00 63.24 C ATOM 0 HA PRO A 19 -8.062 -6.877 -25.487 1.00 12.50 H new ATOM 0 HB2 PRO A 19 -9.889 -7.297 -27.537 1.00 72.45 H new ATOM 0 HB3 PRO A 19 -9.455 -5.672 -27.044 1.00 72.45 H new ATOM 0 HG2 PRO A 19 -8.417 -7.288 -29.366 1.00 4.12 H new ATOM 0 HG3 PRO A 19 -8.871 -5.596 -29.319 1.00 4.12 H new ATOM 0 HD2 PRO A 19 -6.265 -6.377 -29.190 1.00 63.24 H new ATOM 0 HD3 PRO A 19 -6.829 -4.934 -28.371 1.00 63.24 H new ATOM 338 N ARG A 20 -6.967 -9.324 -27.044 1.00 0.42 N ATOM 339 CA ARG A 20 -6.896 -10.779 -27.095 1.00 1.14 C ATOM 340 C ARG A 20 -6.932 -11.374 -25.690 1.00 71.31 C ATOM 341 O ARG A 20 -7.888 -12.055 -25.317 1.00 71.35 O ATOM 342 CB ARG A 20 -5.622 -11.224 -27.816 1.00 12.31 C ATOM 343 CG ARG A 20 -5.039 -12.520 -27.278 1.00 5.23 C ATOM 344 CD ARG A 20 -4.203 -13.233 -28.329 1.00 71.31 C ATOM 345 NE ARG A 20 -3.113 -14.001 -27.733 1.00 62.04 N ATOM 346 CZ ARG A 20 -3.273 -15.200 -27.184 1.00 3.20 C ATOM 347 NH1 ARG A 20 -4.472 -15.765 -27.155 1.00 43.02 N ATOM 348 NH2 ARG A 20 -2.232 -15.836 -26.662 1.00 63.03 N ATOM 0 H ARG A 20 -6.156 -8.848 -27.438 1.00 0.42 H new ATOM 0 HA ARG A 20 -7.763 -11.141 -27.647 1.00 1.14 H new ATOM 0 HB2 ARG A 20 -5.839 -11.346 -28.877 1.00 12.31 H new ATOM 0 HB3 ARG A 20 -4.873 -10.436 -27.732 1.00 12.31 H new ATOM 0 HG2 ARG A 20 -4.423 -12.308 -26.404 1.00 5.23 H new ATOM 0 HG3 ARG A 20 -5.846 -13.174 -26.948 1.00 5.23 H new ATOM 0 HD2 ARG A 20 -4.841 -13.900 -28.909 1.00 71.31 H new ATOM 0 HD3 ARG A 20 -3.793 -12.500 -29.024 1.00 71.31 H new ATOM 0 HE ARG A 20 -2.178 -13.594 -27.739 1.00 62.04 H new ATOM 0 HH11 ARG A 20 -5.275 -15.279 -27.555 1.00 43.02 H new ATOM 0 HH12 ARG A 20 -4.592 -16.686 -26.733 1.00 43.02 H new ATOM 0 HH21 ARG A 20 -1.308 -15.404 -26.682 1.00 63.03 H new ATOM 0 HH22 ARG A 20 -2.356 -16.757 -26.241 1.00 63.03 H new ATOM 362 N HIS A 21 -5.884 -11.113 -24.915 1.00 71.50 N ATOM 363 CA HIS A 21 -5.796 -11.623 -23.551 1.00 70.53 C ATOM 364 C HIS A 21 -6.461 -10.664 -22.569 1.00 22.34 C ATOM 365 O HIS A 21 -6.730 -11.023 -21.422 1.00 40.31 O ATOM 366 CB HIS A 21 -4.334 -11.842 -23.159 1.00 53.44 C ATOM 367 CG HIS A 21 -3.528 -10.580 -23.127 1.00 50.15 C ATOM 368 ND1 HIS A 21 -2.336 -10.466 -22.444 1.00 0.41 N ATOM 369 CD2 HIS A 21 -3.748 -9.374 -23.702 1.00 21.04 C ATOM 370 CE1 HIS A 21 -1.858 -9.244 -22.597 1.00 53.55 C ATOM 371 NE2 HIS A 21 -2.696 -8.561 -23.357 1.00 71.10 N ATOM 0 H HIS A 21 -5.084 -10.552 -25.208 1.00 71.50 H new ATOM 0 HA HIS A 21 -6.321 -12.577 -23.511 1.00 70.53 H new ATOM 0 HB2 HIS A 21 -4.296 -12.313 -22.177 1.00 53.44 H new ATOM 0 HB3 HIS A 21 -3.878 -12.537 -23.863 1.00 53.44 H new ATOM 0 HD1 HIS A 21 -1.892 -11.209 -21.905 1.00 0.41 H new ATOM 0 HD2 HIS A 21 -4.593 -9.102 -24.317 1.00 21.04 H new ATOM 0 HE1 HIS A 21 -0.939 -8.867 -22.173 1.00 53.55 H new ATOM 379 N SER A 22 -6.722 -9.444 -23.025 1.00 51.33 N ATOM 380 CA SER A 22 -7.351 -8.431 -22.185 1.00 31.50 C ATOM 381 C SER A 22 -8.591 -8.992 -21.495 1.00 21.21 C ATOM 382 O SER A 22 -9.031 -8.474 -20.469 1.00 15.22 O ATOM 383 CB SER A 22 -7.729 -7.207 -23.021 1.00 24.01 C ATOM 384 OG SER A 22 -7.582 -6.013 -22.272 1.00 32.24 O ATOM 0 H SER A 22 -6.508 -9.132 -23.972 1.00 51.33 H new ATOM 0 HA SER A 22 -6.634 -8.132 -21.420 1.00 31.50 H new ATOM 0 HB2 SER A 22 -7.100 -7.162 -23.910 1.00 24.01 H new ATOM 0 HB3 SER A 22 -8.760 -7.301 -23.363 1.00 24.01 H new ATOM 0 HG SER A 22 -6.641 -5.894 -22.027 1.00 32.24 H new ATOM 390 N ARG A 23 -9.149 -10.055 -22.066 1.00 42.42 N ATOM 391 CA ARG A 23 -10.338 -10.686 -21.508 1.00 15.21 C ATOM 392 C ARG A 23 -10.049 -11.264 -20.126 1.00 32.32 C ATOM 393 O ARG A 23 -10.925 -11.302 -19.261 1.00 35.11 O ATOM 394 CB ARG A 23 -10.841 -11.790 -22.440 1.00 22.12 C ATOM 395 CG ARG A 23 -11.306 -11.280 -23.794 1.00 12.43 C ATOM 396 CD ARG A 23 -12.808 -11.043 -23.814 1.00 12.34 C ATOM 397 NE ARG A 23 -13.173 -9.916 -24.667 1.00 53.45 N ATOM 398 CZ ARG A 23 -13.083 -9.938 -25.993 1.00 5.15 C ATOM 399 NH1 ARG A 23 -12.641 -11.024 -26.612 1.00 34.00 N ATOM 400 NH2 ARG A 23 -13.434 -8.872 -26.701 1.00 20.31 N ATOM 0 H ARG A 23 -8.796 -10.497 -22.915 1.00 42.42 H new ATOM 0 HA ARG A 23 -11.111 -9.924 -21.409 1.00 15.21 H new ATOM 0 HB2 ARG A 23 -10.044 -12.518 -22.590 1.00 22.12 H new ATOM 0 HB3 ARG A 23 -11.665 -12.314 -21.956 1.00 22.12 H new ATOM 0 HG2 ARG A 23 -10.787 -10.352 -24.032 1.00 12.43 H new ATOM 0 HG3 ARG A 23 -11.040 -12.001 -24.567 1.00 12.43 H new ATOM 0 HD2 ARG A 23 -13.312 -11.943 -24.167 1.00 12.34 H new ATOM 0 HD3 ARG A 23 -13.159 -10.858 -22.799 1.00 12.34 H new ATOM 0 HE ARG A 23 -13.516 -9.065 -24.221 1.00 53.45 H new ATOM 0 HH11 ARG A 23 -12.369 -11.845 -26.071 1.00 34.00 H new ATOM 0 HH12 ARG A 23 -12.573 -11.039 -27.630 1.00 34.00 H new ATOM 0 HH21 ARG A 23 -13.773 -8.035 -26.228 1.00 20.31 H new ATOM 0 HH22 ARG A 23 -13.364 -8.890 -27.718 1.00 20.31 H new ATOM 414 N LEU A 24 -8.816 -11.714 -19.925 1.00 64.31 N ATOM 415 CA LEU A 24 -8.410 -12.292 -18.648 1.00 51.32 C ATOM 416 C LEU A 24 -7.656 -11.270 -17.803 1.00 52.24 C ATOM 417 O LEU A 24 -7.418 -11.488 -16.616 1.00 2.31 O ATOM 418 CB LEU A 24 -7.535 -13.525 -18.879 1.00 10.03 C ATOM 419 CG LEU A 24 -6.105 -13.255 -19.348 1.00 72.15 C ATOM 420 CD1 LEU A 24 -5.218 -12.883 -18.171 1.00 24.42 C ATOM 421 CD2 LEU A 24 -5.546 -14.468 -20.078 1.00 42.55 C ATOM 0 H LEU A 24 -8.079 -11.690 -20.630 1.00 64.31 H new ATOM 0 HA LEU A 24 -9.310 -12.589 -18.109 1.00 51.32 H new ATOM 0 HB2 LEU A 24 -7.490 -14.093 -17.950 1.00 10.03 H new ATOM 0 HB3 LEU A 24 -8.024 -14.160 -19.618 1.00 10.03 H new ATOM 0 HG LEU A 24 -6.123 -12.414 -20.042 1.00 72.15 H new ATOM 0 HD11 LEU A 24 -4.204 -12.695 -18.525 1.00 24.42 H new ATOM 0 HD12 LEU A 24 -5.608 -11.985 -17.691 1.00 24.42 H new ATOM 0 HD13 LEU A 24 -5.205 -13.702 -17.452 1.00 24.42 H new ATOM 0 HD21 LEU A 24 -4.528 -14.258 -20.405 1.00 42.55 H new ATOM 0 HD22 LEU A 24 -5.542 -15.327 -19.407 1.00 42.55 H new ATOM 0 HD23 LEU A 24 -6.167 -14.689 -20.946 1.00 42.55 H new ATOM 433 N GLN A 25 -7.286 -10.154 -18.424 1.00 62.30 N ATOM 434 CA GLN A 25 -6.560 -9.098 -17.728 1.00 34.30 C ATOM 435 C GLN A 25 -7.524 -8.078 -17.131 1.00 51.24 C ATOM 436 O GLN A 25 -7.284 -7.541 -16.050 1.00 3.01 O ATOM 437 CB GLN A 25 -5.589 -8.402 -18.683 1.00 73.54 C ATOM 438 CG GLN A 25 -5.761 -6.893 -18.733 1.00 55.10 C ATOM 439 CD GLN A 25 -5.310 -6.212 -17.456 1.00 41.32 C ATOM 440 OE1 GLN A 25 -4.264 -6.544 -16.898 1.00 44.23 O ATOM 441 NE2 GLN A 25 -6.098 -5.252 -16.986 1.00 74.30 N ATOM 0 H GLN A 25 -7.477 -9.958 -19.407 1.00 62.30 H new ATOM 0 HA GLN A 25 -5.994 -9.555 -16.916 1.00 34.30 H new ATOM 0 HB2 GLN A 25 -4.567 -8.633 -18.381 1.00 73.54 H new ATOM 0 HB3 GLN A 25 -5.725 -8.808 -19.685 1.00 73.54 H new ATOM 0 HG2 GLN A 25 -5.193 -6.494 -19.573 1.00 55.10 H new ATOM 0 HG3 GLN A 25 -6.809 -6.656 -18.916 1.00 55.10 H new ATOM 0 HE21 GLN A 25 -6.956 -5.009 -17.481 1.00 74.30 H new ATOM 0 HE22 GLN A 25 -5.845 -4.758 -16.130 1.00 74.30 H new ATOM 450 N ARG A 26 -8.615 -7.815 -17.843 1.00 40.35 N ATOM 451 CA ARG A 26 -9.614 -6.857 -17.385 1.00 32.32 C ATOM 452 C ARG A 26 -9.997 -7.125 -15.932 1.00 43.40 C ATOM 453 O ARG A 26 -9.721 -6.313 -15.048 1.00 61.31 O ATOM 454 CB ARG A 26 -10.859 -6.923 -18.271 1.00 51.05 C ATOM 455 CG ARG A 26 -11.957 -7.814 -17.715 1.00 31.43 C ATOM 456 CD ARG A 26 -12.914 -7.032 -16.829 1.00 73.02 C ATOM 457 NE ARG A 26 -14.295 -7.484 -16.982 1.00 43.33 N ATOM 458 CZ ARG A 26 -15.077 -7.126 -17.995 1.00 20.15 C ATOM 459 NH1 ARG A 26 -14.617 -6.317 -18.938 1.00 41.54 N ATOM 460 NH2 ARG A 26 -16.322 -7.579 -18.064 1.00 53.14 N ATOM 0 H ARG A 26 -8.830 -8.252 -18.739 1.00 40.35 H new ATOM 0 HA ARG A 26 -9.181 -5.859 -17.452 1.00 32.32 H new ATOM 0 HB2 ARG A 26 -11.253 -5.916 -18.404 1.00 51.05 H new ATOM 0 HB3 ARG A 26 -10.573 -7.287 -19.258 1.00 51.05 H new ATOM 0 HG2 ARG A 26 -12.510 -8.268 -18.537 1.00 31.43 H new ATOM 0 HG3 ARG A 26 -11.512 -8.628 -17.142 1.00 31.43 H new ATOM 0 HD2 ARG A 26 -12.611 -7.137 -15.787 1.00 73.02 H new ATOM 0 HD3 ARG A 26 -12.850 -5.972 -17.074 1.00 73.02 H new ATOM 0 HE ARG A 26 -14.680 -8.108 -16.273 1.00 43.33 H new ATOM 0 HH11 ARG A 26 -13.660 -5.967 -18.888 1.00 41.54 H new ATOM 0 HH12 ARG A 26 -15.220 -6.044 -19.714 1.00 41.54 H new ATOM 0 HH21 ARG A 26 -16.679 -8.202 -17.340 1.00 53.14 H new ATOM 0 HH22 ARG A 26 -16.922 -7.304 -18.842 1.00 53.14 H new TER 474 ARG A 26