USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 206 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 GLU N :NH3+ -168:sc=-0.00479 (180deg=-0.159) USER MOD Single : A 2 ASN : amide:sc= 0.269 K(o=0.27,f=-4.4!) USER MOD Single : A 4 SER OG : rot 180:sc= 0.0171 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl -156:sc= -0.154 (180deg=-0.822) USER MOD Single : A 14 THR OG1 : rot 103:sc= 0.0947! USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= -1.28! K(o=-1.3!,f=-0.045) USER MOD Single : A 28 THR OG1 : rot 180:sc= -0.138 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -17.826 -1.515 4.038 1.00 10.50 N ATOM 2 CA GLU A 1 -18.637 -0.333 3.682 1.00 10.04 C ATOM 3 C GLU A 1 -17.766 0.921 3.636 1.00 9.26 C ATOM 4 O GLU A 1 -17.985 1.807 2.807 1.00 9.23 O ATOM 5 CB GLU A 1 -19.772 -0.158 4.691 1.00 10.50 C ATOM 6 CG GLU A 1 -20.728 0.972 4.340 1.00 10.97 C ATOM 7 CD GLU A 1 -21.819 1.162 5.370 1.00 11.71 C ATOM 8 OE1 GLU A 1 -21.597 1.916 6.338 1.00 12.08 O ATOM 9 OE2 GLU A 1 -22.902 0.563 5.212 1.00 12.06 O ATOM 0 H1 GLU A 1 -18.379 -2.379 3.868 1.00 10.50 H new ATOM 0 H2 GLU A 1 -16.966 -1.534 3.454 1.00 10.50 H new ATOM 0 H3 GLU A 1 -17.562 -1.465 5.043 1.00 10.50 H new ATOM 0 HA GLU A 1 -19.066 -0.487 2.692 1.00 10.04 H new ATOM 0 HB2 GLU A 1 -20.333 -1.090 4.760 1.00 10.50 H new ATOM 0 HB3 GLU A 1 -19.346 0.030 5.676 1.00 10.50 H new ATOM 0 HG2 GLU A 1 -20.165 1.900 4.240 1.00 10.97 H new ATOM 0 HG3 GLU A 1 -21.182 0.769 3.370 1.00 10.97 H new ATOM 18 N ASN A 2 -16.770 0.988 4.512 1.00 8.86 N ATOM 19 CA ASN A 2 -15.873 2.137 4.558 1.00 8.32 C ATOM 20 C ASN A 2 -14.697 1.935 3.608 1.00 7.55 C ATOM 21 O ASN A 2 -14.160 0.832 3.487 1.00 7.54 O ATOM 22 CB ASN A 2 -15.371 2.388 5.989 1.00 8.75 C ATOM 23 CG ASN A 2 -14.569 1.232 6.583 1.00 9.03 C ATOM 24 OD1 ASN A 2 -14.807 0.063 6.278 1.00 9.05 O ATOM 25 ND2 ASN A 2 -13.611 1.559 7.441 1.00 9.50 N ATOM 0 H ASN A 2 -16.563 0.262 5.198 1.00 8.86 H new ATOM 0 HA ASN A 2 -16.433 3.015 4.237 1.00 8.32 H new ATOM 0 HB2 ASN A 2 -14.752 3.285 5.993 1.00 8.75 H new ATOM 0 HB3 ASN A 2 -16.227 2.590 6.632 1.00 8.75 H new ATOM 0 HD21 ASN A 2 -13.042 0.830 7.872 1.00 9.50 H new ATOM 0 HD22 ASN A 2 -13.443 2.539 7.669 1.00 9.50 H new ATOM 32 N PHE A 3 -14.307 3.003 2.927 1.00 7.21 N ATOM 33 CA PHE A 3 -13.218 2.946 1.955 1.00 6.75 C ATOM 34 C PHE A 3 -12.198 4.041 2.232 1.00 6.33 C ATOM 35 O PHE A 3 -11.455 4.450 1.343 1.00 6.52 O ATOM 36 CB PHE A 3 -13.766 3.101 0.537 1.00 7.16 C ATOM 37 CG PHE A 3 -14.658 1.977 0.112 1.00 7.59 C ATOM 38 CD1 PHE A 3 -14.123 0.785 -0.333 1.00 7.71 C ATOM 39 CD2 PHE A 3 -16.033 2.116 0.159 1.00 8.15 C ATOM 40 CE1 PHE A 3 -14.943 -0.254 -0.731 1.00 8.43 C ATOM 41 CE2 PHE A 3 -16.861 1.084 -0.238 1.00 8.82 C ATOM 42 CZ PHE A 3 -16.309 -0.115 -0.665 1.00 8.99 C ATOM 0 H PHE A 3 -14.730 3.926 3.029 1.00 7.21 H new ATOM 0 HA PHE A 3 -12.729 1.976 2.046 1.00 6.75 H new ATOM 0 HB2 PHE A 3 -14.320 4.038 0.471 1.00 7.16 H new ATOM 0 HB3 PHE A 3 -12.931 3.174 -0.160 1.00 7.16 H new ATOM 0 HD1 PHE A 3 -13.051 0.663 -0.371 1.00 7.71 H new ATOM 0 HD2 PHE A 3 -16.464 3.042 0.510 1.00 8.15 H new ATOM 0 HE1 PHE A 3 -14.511 -1.175 -1.094 1.00 8.43 H new ATOM 0 HE2 PHE A 3 -17.933 1.210 -0.216 1.00 8.82 H new ATOM 0 HZ PHE A 3 -16.951 -0.937 -0.945 1.00 8.99 H new ATOM 52 N SER A 4 -12.167 4.492 3.477 1.00 6.16 N ATOM 53 CA SER A 4 -11.272 5.563 3.900 1.00 6.20 C ATOM 54 C SER A 4 -9.805 5.190 3.684 1.00 5.49 C ATOM 55 O SER A 4 -9.012 5.995 3.191 1.00 5.88 O ATOM 56 CB SER A 4 -11.537 5.871 5.377 1.00 6.76 C ATOM 57 OG SER A 4 -11.626 4.670 6.131 1.00 6.99 O ATOM 0 H SER A 4 -12.760 4.128 4.223 1.00 6.16 H new ATOM 0 HA SER A 4 -11.469 6.447 3.294 1.00 6.20 H new ATOM 0 HB2 SER A 4 -10.737 6.497 5.773 1.00 6.76 H new ATOM 0 HB3 SER A 4 -12.463 6.438 5.475 1.00 6.76 H new ATOM 0 HG SER A 4 -11.794 4.886 7.072 1.00 6.99 H new ATOM 63 N GLY A 5 -9.458 3.973 4.068 1.00 4.78 N ATOM 64 CA GLY A 5 -8.113 3.475 3.866 1.00 4.43 C ATOM 65 C GLY A 5 -8.088 1.963 3.815 1.00 3.58 C ATOM 66 O GLY A 5 -7.189 1.324 4.358 1.00 3.80 O ATOM 0 H GLY A 5 -10.091 3.314 4.521 1.00 4.78 H new ATOM 0 HA2 GLY A 5 -7.709 3.879 2.938 1.00 4.43 H new ATOM 0 HA3 GLY A 5 -7.469 3.824 4.673 1.00 4.43 H new ATOM 70 N GLY A 6 -9.077 1.391 3.145 1.00 3.10 N ATOM 71 CA GLY A 6 -9.217 -0.047 3.104 1.00 2.68 C ATOM 72 C GLY A 6 -8.793 -0.627 1.778 1.00 2.10 C ATOM 73 O GLY A 6 -9.626 -0.880 0.908 1.00 2.37 O ATOM 0 H GLY A 6 -9.790 1.903 2.625 1.00 3.10 H new ATOM 0 HA2 GLY A 6 -8.619 -0.491 3.900 1.00 2.68 H new ATOM 0 HA3 GLY A 6 -10.256 -0.314 3.299 1.00 2.68 H new ATOM 77 N CYS A 7 -7.498 -0.839 1.628 1.00 1.51 N ATOM 78 CA CYS A 7 -6.949 -1.388 0.400 1.00 1.01 C ATOM 79 C CYS A 7 -7.139 -2.906 0.373 1.00 0.75 C ATOM 80 O CYS A 7 -7.642 -3.493 1.336 1.00 0.87 O ATOM 81 CB CYS A 7 -5.465 -1.018 0.287 1.00 0.65 C ATOM 82 SG CYS A 7 -5.121 0.774 0.389 1.00 1.05 S ATOM 0 H CYS A 7 -6.802 -0.638 2.346 1.00 1.51 H new ATOM 0 HA CYS A 7 -7.477 -0.965 -0.455 1.00 1.01 H new ATOM 0 HB2 CYS A 7 -4.915 -1.526 1.079 1.00 0.65 H new ATOM 0 HB3 CYS A 7 -5.081 -1.396 -0.660 1.00 0.65 H new ATOM 87 N VAL A 8 -6.737 -3.533 -0.722 1.00 0.63 N ATOM 88 CA VAL A 8 -6.924 -4.970 -0.905 1.00 0.60 C ATOM 89 C VAL A 8 -5.964 -5.759 -0.006 1.00 0.39 C ATOM 90 O VAL A 8 -4.943 -5.229 0.445 1.00 0.36 O ATOM 91 CB VAL A 8 -6.705 -5.369 -2.386 1.00 0.85 C ATOM 92 CG1 VAL A 8 -7.180 -6.796 -2.647 1.00 1.46 C ATOM 93 CG2 VAL A 8 -7.415 -4.390 -3.316 1.00 1.26 C ATOM 0 H VAL A 8 -6.276 -3.068 -1.504 1.00 0.63 H new ATOM 0 HA VAL A 8 -7.949 -5.213 -0.625 1.00 0.60 H new ATOM 0 HB VAL A 8 -5.635 -5.328 -2.590 1.00 0.85 H new ATOM 0 HG11 VAL A 8 -7.014 -7.049 -3.694 1.00 1.46 H new ATOM 0 HG12 VAL A 8 -6.622 -7.487 -2.014 1.00 1.46 H new ATOM 0 HG13 VAL A 8 -8.243 -6.873 -2.419 1.00 1.46 H new ATOM 0 HG21 VAL A 8 -7.250 -4.687 -4.352 1.00 1.26 H new ATOM 0 HG22 VAL A 8 -8.484 -4.396 -3.103 1.00 1.26 H new ATOM 0 HG23 VAL A 8 -7.019 -3.387 -3.159 1.00 1.26 H new ATOM 103 N ALA A 9 -6.303 -7.017 0.266 1.00 0.42 N ATOM 104 CA ALA A 9 -5.458 -7.877 1.081 1.00 0.42 C ATOM 105 C ALA A 9 -4.091 -8.050 0.439 1.00 0.38 C ATOM 106 O ALA A 9 -3.984 -8.313 -0.763 1.00 0.84 O ATOM 107 CB ALA A 9 -6.122 -9.226 1.301 1.00 0.66 C ATOM 0 H ALA A 9 -7.158 -7.461 -0.068 1.00 0.42 H new ATOM 0 HA ALA A 9 -5.321 -7.401 2.052 1.00 0.42 H new ATOM 0 HB1 ALA A 9 -5.475 -9.855 1.912 1.00 0.66 H new ATOM 0 HB2 ALA A 9 -7.075 -9.084 1.810 1.00 0.66 H new ATOM 0 HB3 ALA A 9 -6.293 -9.709 0.339 1.00 0.66 H new ATOM 113 N GLY A 10 -3.051 -7.903 1.244 1.00 0.32 N ATOM 114 CA GLY A 10 -1.706 -7.931 0.723 1.00 0.28 C ATOM 115 C GLY A 10 -1.227 -6.548 0.333 1.00 0.22 C ATOM 116 O GLY A 10 -0.211 -6.409 -0.348 1.00 0.32 O ATOM 0 H GLY A 10 -3.117 -7.764 2.252 1.00 0.32 H new ATOM 0 HA2 GLY A 10 -1.034 -8.351 1.472 1.00 0.28 H new ATOM 0 HA3 GLY A 10 -1.666 -8.588 -0.146 1.00 0.28 H new ATOM 120 N TYR A 11 -1.971 -5.523 0.742 1.00 0.14 N ATOM 121 CA TYR A 11 -1.583 -4.146 0.470 1.00 0.14 C ATOM 122 C TYR A 11 -1.499 -3.312 1.738 1.00 0.21 C ATOM 123 O TYR A 11 -2.380 -3.361 2.600 1.00 0.35 O ATOM 124 CB TYR A 11 -2.554 -3.491 -0.506 1.00 0.20 C ATOM 125 CG TYR A 11 -2.474 -4.048 -1.908 1.00 0.22 C ATOM 126 CD1 TYR A 11 -3.213 -5.163 -2.281 1.00 0.38 C ATOM 127 CD2 TYR A 11 -1.661 -3.450 -2.858 1.00 0.22 C ATOM 128 CE1 TYR A 11 -3.129 -5.676 -3.559 1.00 0.47 C ATOM 129 CE2 TYR A 11 -1.571 -3.954 -4.139 1.00 0.28 C ATOM 130 CZ TYR A 11 -2.315 -5.066 -4.487 1.00 0.38 C ATOM 131 OH TYR A 11 -2.236 -5.576 -5.762 1.00 0.49 O ATOM 0 H TYR A 11 -2.843 -5.622 1.261 1.00 0.14 H new ATOM 0 HA TYR A 11 -0.589 -4.184 0.024 1.00 0.14 H new ATOM 0 HB2 TYR A 11 -3.570 -3.616 -0.132 1.00 0.20 H new ATOM 0 HB3 TYR A 11 -2.356 -2.420 -0.538 1.00 0.20 H new ATOM 0 HD1 TYR A 11 -3.863 -5.636 -1.560 1.00 0.38 H new ATOM 0 HD2 TYR A 11 -1.088 -2.574 -2.591 1.00 0.22 H new ATOM 0 HE1 TYR A 11 -3.699 -6.552 -3.830 1.00 0.47 H new ATOM 0 HE2 TYR A 11 -0.924 -3.483 -4.865 1.00 0.28 H new ATOM 0 HH TYR A 11 -1.620 -5.031 -6.295 1.00 0.49 H new ATOM 141 N MET A 12 -0.429 -2.542 1.822 1.00 0.28 N ATOM 142 CA MET A 12 -0.241 -1.566 2.880 1.00 0.40 C ATOM 143 C MET A 12 -0.563 -0.189 2.332 1.00 0.34 C ATOM 144 O MET A 12 -0.911 -0.048 1.156 1.00 0.41 O ATOM 145 CB MET A 12 1.208 -1.576 3.393 1.00 0.57 C ATOM 146 CG MET A 12 1.605 -2.846 4.124 1.00 1.09 C ATOM 147 SD MET A 12 0.777 -3.044 5.712 1.00 2.12 S ATOM 148 CE MET A 12 1.412 -1.619 6.591 1.00 2.36 C ATOM 0 H MET A 12 0.340 -2.577 1.153 1.00 0.28 H new ATOM 0 HA MET A 12 -0.901 -1.818 3.710 1.00 0.40 H new ATOM 0 HB2 MET A 12 1.881 -1.432 2.548 1.00 0.57 H new ATOM 0 HB3 MET A 12 1.350 -0.727 4.061 1.00 0.57 H new ATOM 0 HG2 MET A 12 1.377 -3.706 3.494 1.00 1.09 H new ATOM 0 HG3 MET A 12 2.683 -2.844 4.282 1.00 1.09 H new ATOM 0 HE1 MET A 12 1.362 -1.802 7.664 1.00 2.36 H new ATOM 0 HE2 MET A 12 2.448 -1.444 6.301 1.00 2.36 H new ATOM 0 HE3 MET A 12 0.813 -0.742 6.344 1.00 2.36 H new ATOM 158 N ARG A 13 -0.438 0.828 3.163 1.00 0.39 N ATOM 159 CA ARG A 13 -0.610 2.190 2.700 1.00 0.33 C ATOM 160 C ARG A 13 0.557 3.043 3.140 1.00 0.26 C ATOM 161 O ARG A 13 1.109 2.847 4.222 1.00 0.34 O ATOM 162 CB ARG A 13 -1.919 2.806 3.206 1.00 0.41 C ATOM 163 CG ARG A 13 -3.157 2.041 2.787 1.00 0.56 C ATOM 164 CD ARG A 13 -3.619 1.098 3.881 1.00 0.78 C ATOM 165 NE ARG A 13 -3.825 1.790 5.157 1.00 1.46 N ATOM 166 CZ ARG A 13 -4.334 1.211 6.246 1.00 2.35 C ATOM 167 NH1 ARG A 13 -4.677 -0.073 6.226 1.00 2.82 N ATOM 168 NH2 ARG A 13 -4.475 1.915 7.362 1.00 3.00 N ATOM 0 H ARG A 13 -0.220 0.738 4.155 1.00 0.39 H new ATOM 0 HA ARG A 13 -0.653 2.160 1.611 1.00 0.33 H new ATOM 0 HB2 ARG A 13 -1.888 2.860 4.294 1.00 0.41 H new ATOM 0 HB3 ARG A 13 -1.994 3.829 2.838 1.00 0.41 H new ATOM 0 HG2 ARG A 13 -3.956 2.742 2.547 1.00 0.56 H new ATOM 0 HG3 ARG A 13 -2.947 1.474 1.880 1.00 0.56 H new ATOM 0 HD2 ARG A 13 -4.549 0.618 3.576 1.00 0.78 H new ATOM 0 HD3 ARG A 13 -2.880 0.308 4.013 1.00 0.78 H new ATOM 0 HE ARG A 13 -3.563 2.774 5.216 1.00 1.46 H new ATOM 0 HH11 ARG A 13 -4.552 -0.621 5.375 1.00 2.82 H new ATOM 0 HH12 ARG A 13 -5.066 -0.510 7.062 1.00 2.82 H new ATOM 0 HH21 ARG A 13 -4.195 2.895 7.385 1.00 3.00 H new ATOM 0 HH22 ARG A 13 -4.864 1.476 8.196 1.00 3.00 H new ATOM 182 N THR A 14 0.935 3.964 2.281 1.00 0.20 N ATOM 183 CA THR A 14 1.956 4.940 2.607 1.00 0.24 C ATOM 184 C THR A 14 1.347 6.056 3.463 1.00 0.20 C ATOM 185 O THR A 14 0.140 6.044 3.701 1.00 0.20 O ATOM 186 CB THR A 14 2.552 5.515 1.308 1.00 0.34 C ATOM 187 OG1 THR A 14 1.492 5.939 0.439 1.00 0.39 O ATOM 188 CG2 THR A 14 3.412 4.472 0.607 1.00 0.50 C ATOM 0 H THR A 14 0.547 4.059 1.342 1.00 0.20 H new ATOM 0 HA THR A 14 2.754 4.462 3.176 1.00 0.24 H new ATOM 0 HB THR A 14 3.181 6.370 1.558 1.00 0.34 H new ATOM 0 HG1 THR A 14 1.412 6.915 0.472 1.00 0.39 H new ATOM 0 HG21 THR A 14 3.824 4.896 -0.308 1.00 0.50 H new ATOM 0 HG22 THR A 14 4.226 4.169 1.266 1.00 0.50 H new ATOM 0 HG23 THR A 14 2.802 3.603 0.361 1.00 0.50 H new ATOM 196 N PRO A 15 2.154 7.033 3.943 1.00 0.30 N ATOM 197 CA PRO A 15 1.649 8.161 4.754 1.00 0.35 C ATOM 198 C PRO A 15 0.532 8.940 4.057 1.00 0.32 C ATOM 199 O PRO A 15 -0.314 9.554 4.706 1.00 0.44 O ATOM 200 CB PRO A 15 2.890 9.052 4.954 1.00 0.50 C ATOM 201 CG PRO A 15 3.878 8.583 3.941 1.00 0.79 C ATOM 202 CD PRO A 15 3.615 7.118 3.765 1.00 0.44 C ATOM 0 HA PRO A 15 1.204 7.815 5.687 1.00 0.35 H new ATOM 0 HB2 PRO A 15 2.646 10.104 4.808 1.00 0.50 H new ATOM 0 HB3 PRO A 15 3.286 8.954 5.965 1.00 0.50 H new ATOM 0 HG2 PRO A 15 3.757 9.118 2.999 1.00 0.79 H new ATOM 0 HG3 PRO A 15 4.899 8.760 4.279 1.00 0.79 H new ATOM 0 HD2 PRO A 15 3.925 6.765 2.781 1.00 0.44 H new ATOM 0 HD3 PRO A 15 4.149 6.518 4.502 1.00 0.44 H new ATOM 210 N ASP A 16 0.526 8.897 2.731 1.00 0.30 N ATOM 211 CA ASP A 16 -0.482 9.596 1.947 1.00 0.39 C ATOM 212 C ASP A 16 -1.635 8.663 1.574 1.00 0.38 C ATOM 213 O ASP A 16 -2.616 9.093 0.969 1.00 0.58 O ATOM 214 CB ASP A 16 0.140 10.200 0.687 1.00 0.55 C ATOM 215 CG ASP A 16 0.597 9.155 -0.303 1.00 1.26 C ATOM 216 OD1 ASP A 16 1.608 8.488 -0.028 1.00 1.82 O ATOM 217 OD2 ASP A 16 -0.053 9.004 -1.364 1.00 1.95 O ATOM 0 H ASP A 16 1.210 8.384 2.175 1.00 0.30 H new ATOM 0 HA ASP A 16 -0.882 10.403 2.561 1.00 0.39 H new ATOM 0 HB2 ASP A 16 -0.588 10.854 0.207 1.00 0.55 H new ATOM 0 HB3 ASP A 16 0.990 10.821 0.970 1.00 0.55 H new ATOM 222 N GLY A 17 -1.516 7.390 1.938 1.00 0.28 N ATOM 223 CA GLY A 17 -2.604 6.443 1.729 1.00 0.35 C ATOM 224 C GLY A 17 -2.580 5.770 0.367 1.00 0.27 C ATOM 225 O GLY A 17 -3.632 5.450 -0.183 1.00 0.38 O ATOM 0 H GLY A 17 -0.684 6.993 2.375 1.00 0.28 H new ATOM 0 HA2 GLY A 17 -2.560 5.677 2.503 1.00 0.35 H new ATOM 0 HA3 GLY A 17 -3.554 6.963 1.850 1.00 0.35 H new ATOM 229 N ARG A 18 -1.392 5.548 -0.178 1.00 0.20 N ATOM 230 CA ARG A 18 -1.260 4.792 -1.419 1.00 0.23 C ATOM 231 C ARG A 18 -1.276 3.303 -1.118 1.00 0.24 C ATOM 232 O ARG A 18 -0.559 2.832 -0.233 1.00 0.33 O ATOM 233 CB ARG A 18 0.033 5.161 -2.154 1.00 0.37 C ATOM 234 CG ARG A 18 -0.024 6.504 -2.859 1.00 0.93 C ATOM 235 CD ARG A 18 1.348 6.953 -3.338 1.00 1.57 C ATOM 236 NE ARG A 18 1.823 6.196 -4.496 1.00 2.09 N ATOM 237 CZ ARG A 18 3.114 6.031 -4.794 1.00 3.01 C ATOM 238 NH1 ARG A 18 4.061 6.467 -3.969 1.00 3.52 N ATOM 239 NH2 ARG A 18 3.461 5.423 -5.921 1.00 3.79 N ATOM 0 H ARG A 18 -0.510 5.877 0.215 1.00 0.20 H new ATOM 0 HA ARG A 18 -2.102 5.043 -2.064 1.00 0.23 H new ATOM 0 HB2 ARG A 18 0.856 5.171 -1.439 1.00 0.37 H new ATOM 0 HB3 ARG A 18 0.257 4.386 -2.887 1.00 0.37 H new ATOM 0 HG2 ARG A 18 -0.702 6.439 -3.710 1.00 0.93 H new ATOM 0 HG3 ARG A 18 -0.435 7.252 -2.181 1.00 0.93 H new ATOM 0 HD2 ARG A 18 1.309 8.012 -3.594 1.00 1.57 H new ATOM 0 HD3 ARG A 18 2.064 6.848 -2.523 1.00 1.57 H new ATOM 0 HE ARG A 18 1.129 5.770 -5.110 1.00 2.09 H new ATOM 0 HH11 ARG A 18 3.804 6.933 -3.099 1.00 3.52 H new ATOM 0 HH12 ARG A 18 5.044 6.336 -4.206 1.00 3.52 H new ATOM 0 HH21 ARG A 18 2.742 5.082 -6.559 1.00 3.79 H new ATOM 0 HH22 ARG A 18 4.447 5.296 -6.150 1.00 3.79 H new ATOM 253 N CYS A 19 -2.107 2.573 -1.847 1.00 0.31 N ATOM 254 CA CYS A 19 -2.212 1.135 -1.668 1.00 0.36 C ATOM 255 C CYS A 19 -1.059 0.433 -2.360 1.00 0.36 C ATOM 256 O CYS A 19 -1.154 0.041 -3.523 1.00 0.58 O ATOM 257 CB CYS A 19 -3.536 0.605 -2.219 1.00 0.50 C ATOM 258 SG CYS A 19 -5.025 1.411 -1.539 1.00 0.70 S ATOM 0 H CYS A 19 -2.719 2.955 -2.569 1.00 0.31 H new ATOM 0 HA CYS A 19 -2.174 0.930 -0.598 1.00 0.36 H new ATOM 0 HB2 CYS A 19 -3.537 0.726 -3.302 1.00 0.50 H new ATOM 0 HB3 CYS A 19 -3.595 -0.465 -2.018 1.00 0.50 H new ATOM 263 N LYS A 20 0.041 0.309 -1.647 1.00 0.32 N ATOM 264 CA LYS A 20 1.192 -0.413 -2.146 1.00 0.37 C ATOM 265 C LYS A 20 1.142 -1.835 -1.627 1.00 0.28 C ATOM 266 O LYS A 20 0.383 -2.120 -0.703 1.00 0.33 O ATOM 267 CB LYS A 20 2.494 0.247 -1.682 1.00 0.57 C ATOM 268 CG LYS A 20 2.596 0.391 -0.171 1.00 0.95 C ATOM 269 CD LYS A 20 4.037 0.518 0.306 1.00 1.22 C ATOM 270 CE LYS A 20 4.084 0.860 1.782 1.00 1.60 C ATOM 271 NZ LYS A 20 5.467 0.808 2.326 1.00 2.50 N ATOM 0 H LYS A 20 0.162 0.702 -0.714 1.00 0.32 H new ATOM 0 HA LYS A 20 1.168 -0.403 -3.236 1.00 0.37 H new ATOM 0 HB2 LYS A 20 3.338 -0.342 -2.041 1.00 0.57 H new ATOM 0 HB3 LYS A 20 2.575 1.233 -2.139 1.00 0.57 H new ATOM 0 HG2 LYS A 20 2.033 1.269 0.146 1.00 0.95 H new ATOM 0 HG3 LYS A 20 2.134 -0.474 0.305 1.00 0.95 H new ATOM 0 HD2 LYS A 20 4.568 -0.417 0.127 1.00 1.22 H new ATOM 0 HD3 LYS A 20 4.549 1.291 -0.268 1.00 1.22 H new ATOM 0 HE2 LYS A 20 3.672 1.857 1.936 1.00 1.60 H new ATOM 0 HE3 LYS A 20 3.451 0.165 2.335 1.00 1.60 H new ATOM 0 HZ1 LYS A 20 5.451 1.049 3.338 1.00 2.50 H new ATOM 0 HZ2 LYS A 20 5.852 -0.150 2.204 1.00 2.50 H new ATOM 0 HZ3 LYS A 20 6.066 1.489 1.817 1.00 2.50 H new ATOM 285 N PRO A 21 1.903 -2.753 -2.234 1.00 0.28 N ATOM 286 CA PRO A 21 2.142 -4.074 -1.675 1.00 0.33 C ATOM 287 C PRO A 21 2.363 -4.032 -0.160 1.00 0.37 C ATOM 288 O PRO A 21 2.824 -3.029 0.387 1.00 0.50 O ATOM 289 CB PRO A 21 3.436 -4.524 -2.367 1.00 0.54 C ATOM 290 CG PRO A 21 3.681 -3.573 -3.501 1.00 0.60 C ATOM 291 CD PRO A 21 2.530 -2.609 -3.552 1.00 0.37 C ATOM 0 HA PRO A 21 1.292 -4.738 -1.834 1.00 0.33 H new ATOM 0 HB2 PRO A 21 4.272 -4.513 -1.667 1.00 0.54 H new ATOM 0 HB3 PRO A 21 3.342 -5.546 -2.734 1.00 0.54 H new ATOM 0 HG2 PRO A 21 4.620 -3.039 -3.355 1.00 0.60 H new ATOM 0 HG3 PRO A 21 3.766 -4.116 -4.442 1.00 0.60 H new ATOM 0 HD2 PRO A 21 2.869 -1.588 -3.725 1.00 0.37 H new ATOM 0 HD3 PRO A 21 1.836 -2.855 -4.356 1.00 0.37 H new ATOM 299 N THR A 22 2.016 -5.113 0.521 1.00 0.39 N ATOM 300 CA THR A 22 2.324 -5.240 1.939 1.00 0.50 C ATOM 301 C THR A 22 3.849 -5.268 2.128 1.00 0.71 C ATOM 302 O THR A 22 4.374 -5.019 3.216 1.00 0.94 O ATOM 303 CB THR A 22 1.648 -6.500 2.542 1.00 0.59 C ATOM 304 OG1 THR A 22 1.997 -6.665 3.921 1.00 1.00 O ATOM 305 CG2 THR A 22 2.021 -7.743 1.756 1.00 0.67 C ATOM 0 H THR A 22 1.524 -5.911 0.119 1.00 0.39 H new ATOM 0 HA THR A 22 1.924 -4.379 2.474 1.00 0.50 H new ATOM 0 HB THR A 22 0.569 -6.357 2.476 1.00 0.59 H new ATOM 0 HG1 THR A 22 1.557 -7.465 4.276 1.00 1.00 H new ATOM 0 HG21 THR A 22 1.535 -8.613 2.198 1.00 0.67 H new ATOM 0 HG22 THR A 22 1.694 -7.631 0.722 1.00 0.67 H new ATOM 0 HG23 THR A 22 3.102 -7.879 1.782 1.00 0.67 H new ATOM 313 N PHE A 23 4.535 -5.549 1.035 1.00 0.82 N ATOM 314 CA PHE A 23 5.979 -5.439 0.950 1.00 1.08 C ATOM 315 C PHE A 23 6.340 -4.217 0.114 1.00 1.23 C ATOM 316 O PHE A 23 5.509 -3.337 -0.103 1.00 1.35 O ATOM 317 CB PHE A 23 6.568 -6.726 0.343 1.00 1.26 C ATOM 318 CG PHE A 23 5.873 -7.190 -0.914 1.00 1.18 C ATOM 319 CD1 PHE A 23 6.285 -6.734 -2.152 1.00 1.32 C ATOM 320 CD2 PHE A 23 4.810 -8.080 -0.854 1.00 1.11 C ATOM 321 CE1 PHE A 23 5.652 -7.141 -3.308 1.00 1.30 C ATOM 322 CE2 PHE A 23 4.170 -8.494 -2.008 1.00 1.14 C ATOM 323 CZ PHE A 23 4.594 -8.024 -3.237 1.00 1.17 C ATOM 0 H PHE A 23 4.098 -5.865 0.169 1.00 0.82 H new ATOM 0 HA PHE A 23 6.403 -5.315 1.947 1.00 1.08 H new ATOM 0 HB2 PHE A 23 7.623 -6.561 0.122 1.00 1.26 H new ATOM 0 HB3 PHE A 23 6.519 -7.521 1.087 1.00 1.26 H new ATOM 0 HD1 PHE A 23 7.116 -6.048 -2.215 1.00 1.32 H new ATOM 0 HD2 PHE A 23 4.479 -8.453 0.104 1.00 1.11 H new ATOM 0 HE1 PHE A 23 5.984 -6.769 -4.266 1.00 1.30 H new ATOM 0 HE2 PHE A 23 3.341 -9.183 -1.949 1.00 1.14 H new ATOM 0 HZ PHE A 23 4.098 -8.347 -4.140 1.00 1.17 H new ATOM 333 N TYR A 24 7.568 -4.150 -0.344 1.00 1.41 N ATOM 334 CA TYR A 24 7.999 -3.040 -1.170 1.00 1.67 C ATOM 335 C TYR A 24 7.484 -3.204 -2.593 1.00 1.95 C ATOM 336 O TYR A 24 7.471 -4.301 -3.138 1.00 2.08 O ATOM 337 CB TYR A 24 9.522 -2.959 -1.174 1.00 1.59 C ATOM 338 CG TYR A 24 10.180 -4.317 -1.207 1.00 1.84 C ATOM 339 CD1 TYR A 24 10.121 -5.116 -2.341 1.00 2.15 C ATOM 340 CD2 TYR A 24 10.849 -4.798 -0.093 1.00 2.57 C ATOM 341 CE1 TYR A 24 10.712 -6.364 -2.365 1.00 2.86 C ATOM 342 CE2 TYR A 24 11.447 -6.043 -0.105 1.00 3.34 C ATOM 343 CZ TYR A 24 11.376 -6.825 -1.241 1.00 3.41 C ATOM 344 OH TYR A 24 11.966 -8.068 -1.252 1.00 4.32 O ATOM 0 H TYR A 24 8.288 -4.849 -0.160 1.00 1.41 H new ATOM 0 HA TYR A 24 7.591 -2.117 -0.757 1.00 1.67 H new ATOM 0 HB2 TYR A 24 9.848 -2.381 -2.039 1.00 1.59 H new ATOM 0 HB3 TYR A 24 9.855 -2.420 -0.287 1.00 1.59 H new ATOM 0 HD1 TYR A 24 9.605 -4.756 -3.218 1.00 2.15 H new ATOM 0 HD2 TYR A 24 10.904 -4.190 0.798 1.00 2.57 H new ATOM 0 HE1 TYR A 24 10.657 -6.975 -3.254 1.00 2.86 H new ATOM 0 HE2 TYR A 24 11.968 -6.403 0.770 1.00 3.34 H new ATOM 0 HH TYR A 24 12.390 -8.236 -0.385 1.00 4.32 H new ATOM 354 N GLN A 25 7.036 -2.118 -3.182 1.00 2.68 N ATOM 355 CA GLN A 25 6.562 -2.164 -4.555 1.00 3.26 C ATOM 356 C GLN A 25 7.725 -2.466 -5.494 1.00 3.08 C ATOM 357 O GLN A 25 8.547 -1.597 -5.781 1.00 3.65 O ATOM 358 CB GLN A 25 5.894 -0.850 -4.937 1.00 4.39 C ATOM 359 CG GLN A 25 5.260 -0.871 -6.319 1.00 5.10 C ATOM 360 CD GLN A 25 4.740 0.485 -6.755 1.00 6.13 C ATOM 361 OE1 GLN A 25 3.748 0.579 -7.476 1.00 6.65 O ATOM 362 NE2 GLN A 25 5.413 1.542 -6.334 1.00 6.72 N ATOM 0 H GLN A 25 6.988 -1.199 -2.741 1.00 2.68 H new ATOM 0 HA GLN A 25 5.821 -2.958 -4.644 1.00 3.26 H new ATOM 0 HB2 GLN A 25 5.128 -0.613 -4.198 1.00 4.39 H new ATOM 0 HB3 GLN A 25 6.634 -0.051 -4.897 1.00 4.39 H new ATOM 0 HG2 GLN A 25 5.994 -1.222 -7.044 1.00 5.10 H new ATOM 0 HG3 GLN A 25 4.439 -1.588 -6.325 1.00 5.10 H new ATOM 0 HE21 GLN A 25 6.231 1.421 -5.737 1.00 6.72 H new ATOM 0 HE22 GLN A 25 5.114 2.478 -6.606 1.00 6.72 H new ATOM 371 N LEU A 26 7.809 -3.712 -5.939 1.00 2.72 N ATOM 372 CA LEU A 26 8.893 -4.135 -6.806 1.00 2.83 C ATOM 373 C LEU A 26 8.535 -3.867 -8.262 1.00 3.33 C ATOM 374 O LEU A 26 7.453 -4.217 -8.728 1.00 3.57 O ATOM 375 CB LEU A 26 9.239 -5.625 -6.592 1.00 2.98 C ATOM 376 CG LEU A 26 8.318 -6.656 -7.260 1.00 3.33 C ATOM 377 CD1 LEU A 26 8.811 -8.064 -6.978 1.00 3.90 C ATOM 378 CD2 LEU A 26 6.883 -6.498 -6.793 1.00 3.89 C ATOM 0 H LEU A 26 7.138 -4.446 -5.712 1.00 2.72 H new ATOM 0 HA LEU A 26 9.779 -3.554 -6.549 1.00 2.83 H new ATOM 0 HB2 LEU A 26 10.254 -5.793 -6.953 1.00 2.98 H new ATOM 0 HB3 LEU A 26 9.246 -5.821 -5.520 1.00 2.98 H new ATOM 0 HG LEU A 26 8.343 -6.480 -8.335 1.00 3.33 H new ATOM 0 HD11 LEU A 26 8.148 -8.784 -7.458 1.00 3.90 H new ATOM 0 HD12 LEU A 26 9.821 -8.182 -7.371 1.00 3.90 H new ATOM 0 HD13 LEU A 26 8.818 -8.238 -5.902 1.00 3.90 H new ATOM 0 HD21 LEU A 26 6.256 -7.242 -7.284 1.00 3.89 H new ATOM 0 HD22 LEU A 26 6.834 -6.638 -5.713 1.00 3.89 H new ATOM 0 HD23 LEU A 26 6.526 -5.500 -7.046 1.00 3.89 H new ATOM 390 N ILE A 27 9.431 -3.210 -8.968 1.00 3.98 N ATOM 391 CA ILE A 27 9.229 -2.959 -10.380 1.00 4.73 C ATOM 392 C ILE A 27 10.205 -3.806 -11.180 1.00 4.88 C ATOM 393 O ILE A 27 9.824 -4.507 -12.118 1.00 5.15 O ATOM 394 CB ILE A 27 9.418 -1.465 -10.726 1.00 5.72 C ATOM 395 CG1 ILE A 27 8.432 -0.611 -9.917 1.00 5.95 C ATOM 396 CG2 ILE A 27 9.234 -1.230 -12.221 1.00 6.48 C ATOM 397 CD1 ILE A 27 8.581 0.877 -10.143 1.00 6.81 C ATOM 0 H ILE A 27 10.303 -2.841 -8.589 1.00 3.98 H new ATOM 0 HA ILE A 27 8.204 -3.227 -10.635 1.00 4.73 H new ATOM 0 HB ILE A 27 10.434 -1.171 -10.462 1.00 5.72 H new ATOM 0 HG12 ILE A 27 7.415 -0.907 -10.173 1.00 5.95 H new ATOM 0 HG13 ILE A 27 8.568 -0.823 -8.857 1.00 5.95 H new ATOM 0 HG21 ILE A 27 9.371 -0.172 -12.443 1.00 6.48 H new ATOM 0 HG22 ILE A 27 9.969 -1.815 -12.774 1.00 6.48 H new ATOM 0 HG23 ILE A 27 8.230 -1.535 -12.516 1.00 6.48 H new ATOM 0 HD11 ILE A 27 7.850 1.412 -9.537 1.00 6.81 H new ATOM 0 HD12 ILE A 27 9.586 1.189 -9.859 1.00 6.81 H new ATOM 0 HD13 ILE A 27 8.415 1.104 -11.196 1.00 6.81 H new ATOM 409 N THR A 28 11.468 -3.725 -10.796 1.00 5.10 N ATOM 410 CA THR A 28 12.513 -4.571 -11.345 1.00 5.52 C ATOM 411 C THR A 28 13.649 -4.683 -10.332 1.00 5.88 C ATOM 412 O THR A 28 13.731 -5.709 -9.627 1.00 6.04 O ATOM 413 CB THR A 28 13.067 -4.018 -12.679 1.00 6.36 C ATOM 414 OG1 THR A 28 11.996 -3.761 -13.593 1.00 6.83 O ATOM 415 CG2 THR A 28 14.043 -4.999 -13.313 1.00 6.76 C ATOM 416 OXT THR A 28 14.413 -3.706 -10.196 1.00 6.36 O ATOM 0 H THR A 28 11.798 -3.067 -10.091 1.00 5.10 H new ATOM 0 HA THR A 28 12.080 -5.551 -11.548 1.00 5.52 H new ATOM 0 HB THR A 28 13.593 -3.088 -12.461 1.00 6.36 H new ATOM 0 HG1 THR A 28 12.360 -3.410 -14.433 1.00 6.83 H new ATOM 0 HG21 THR A 28 14.418 -4.586 -14.249 1.00 6.76 H new ATOM 0 HG22 THR A 28 14.877 -5.173 -12.634 1.00 6.76 H new ATOM 0 HG23 THR A 28 13.534 -5.942 -13.511 1.00 6.76 H new TER 424 THR A 28