USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=10 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 Set 1.1: A 2 ASN : amide:sc= 0.676 K(o=1.5,f=-0.76) USER MOD Set 1.2: A 4 SER OG : rot 47:sc= 0.816 USER MOD Single : A 1 GLU N :NH3+ -168:sc=-0.00439 (180deg=-0.177) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl -111:sc= -0.178 (180deg=-1.8) USER MOD Single : A 14 THR OG1 : rot 140:sc= 1.19 USER MOD Single : A 20 LYS NZ :NH3+ 170:sc= -0.0129 (180deg=-0.185) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.0105 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 GLN :FLIP amide:sc= -0.0839 F(o=-1.2!,f=-0.084) USER MOD Single : A 28 THR OG1 : rot 180:sc=-0.00279 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 1.844 -2.649 13.701 1.00 10.50 N ATOM 2 CA GLU A 1 2.686 -2.837 12.496 1.00 10.04 C ATOM 3 C GLU A 1 1.861 -3.393 11.341 1.00 9.26 C ATOM 4 O GLU A 1 2.097 -3.058 10.180 1.00 9.23 O ATOM 5 CB GLU A 1 3.862 -3.764 12.788 1.00 10.50 C ATOM 6 CG GLU A 1 4.798 -3.234 13.859 1.00 10.97 C ATOM 7 CD GLU A 1 6.103 -3.996 13.918 1.00 11.71 C ATOM 8 OE1 GLU A 1 6.167 -5.023 14.616 1.00 12.06 O ATOM 9 OE2 GLU A 1 7.072 -3.560 13.267 1.00 12.08 O ATOM 0 H1 GLU A 1 2.365 -2.087 14.404 1.00 10.50 H new ATOM 0 H2 GLU A 1 0.969 -2.151 13.439 1.00 10.50 H new ATOM 0 H3 GLU A 1 1.606 -3.577 14.106 1.00 10.50 H new ATOM 0 HA GLU A 1 3.077 -1.860 12.211 1.00 10.04 H new ATOM 0 HB2 GLU A 1 3.480 -4.736 13.099 1.00 10.50 H new ATOM 0 HB3 GLU A 1 4.426 -3.923 11.869 1.00 10.50 H new ATOM 0 HG2 GLU A 1 5.004 -2.181 13.668 1.00 10.97 H new ATOM 0 HG3 GLU A 1 4.304 -3.291 14.829 1.00 10.97 H new ATOM 18 N ASN A 2 0.893 -4.243 11.659 1.00 8.86 N ATOM 19 CA ASN A 2 0.020 -4.811 10.642 1.00 8.32 C ATOM 20 C ASN A 2 -1.160 -3.890 10.370 1.00 7.55 C ATOM 21 O ASN A 2 -2.190 -3.954 11.046 1.00 7.54 O ATOM 22 CB ASN A 2 -0.482 -6.195 11.070 1.00 8.75 C ATOM 23 CG ASN A 2 -1.458 -6.805 10.075 1.00 9.03 C ATOM 24 OD1 ASN A 2 -1.380 -6.557 8.870 1.00 9.05 O ATOM 25 ND2 ASN A 2 -2.377 -7.615 10.576 1.00 9.50 N ATOM 0 H ASN A 2 0.694 -4.553 12.610 1.00 8.86 H new ATOM 0 HA ASN A 2 0.598 -4.918 9.724 1.00 8.32 H new ATOM 0 HB2 ASN A 2 0.370 -6.863 11.191 1.00 8.75 H new ATOM 0 HB3 ASN A 2 -0.966 -6.115 12.043 1.00 8.75 H new ATOM 0 HD21 ASN A 2 -3.055 -8.061 9.958 1.00 9.50 H new ATOM 0 HD22 ASN A 2 -2.407 -7.794 11.580 1.00 9.50 H new ATOM 32 N PHE A 3 -0.985 -2.992 9.412 1.00 7.21 N ATOM 33 CA PHE A 3 -2.075 -2.143 8.964 1.00 6.75 C ATOM 34 C PHE A 3 -2.416 -2.479 7.518 1.00 6.33 C ATOM 35 O PHE A 3 -3.156 -1.754 6.840 1.00 6.52 O ATOM 36 CB PHE A 3 -1.719 -0.659 9.125 1.00 7.16 C ATOM 37 CG PHE A 3 -0.464 -0.226 8.408 1.00 7.59 C ATOM 38 CD1 PHE A 3 -0.517 0.218 7.096 1.00 7.71 C ATOM 39 CD2 PHE A 3 0.765 -0.267 9.044 1.00 8.15 C ATOM 40 CE1 PHE A 3 0.631 0.613 6.435 1.00 8.43 C ATOM 41 CE2 PHE A 3 1.915 0.127 8.387 1.00 8.82 C ATOM 42 CZ PHE A 3 1.852 0.575 7.092 1.00 8.99 C ATOM 0 H PHE A 3 -0.099 -2.834 8.931 1.00 7.21 H new ATOM 0 HA PHE A 3 -2.952 -2.330 9.584 1.00 6.75 H new ATOM 0 HB2 PHE A 3 -2.553 -0.059 8.762 1.00 7.16 H new ATOM 0 HB3 PHE A 3 -1.607 -0.440 10.187 1.00 7.16 H new ATOM 0 HD1 PHE A 3 -1.467 0.256 6.584 1.00 7.71 H new ATOM 0 HD2 PHE A 3 0.826 -0.611 10.066 1.00 8.15 H new ATOM 0 HE1 PHE A 3 0.577 0.950 5.410 1.00 8.43 H new ATOM 0 HE2 PHE A 3 2.867 0.082 8.895 1.00 8.82 H new ATOM 0 HZ PHE A 3 2.750 0.897 6.586 1.00 8.99 H new ATOM 52 N SER A 4 -1.867 -3.588 7.054 1.00 6.16 N ATOM 53 CA SER A 4 -2.165 -4.094 5.730 1.00 6.20 C ATOM 54 C SER A 4 -3.547 -4.741 5.720 1.00 5.49 C ATOM 55 O SER A 4 -3.708 -5.911 6.066 1.00 5.88 O ATOM 56 CB SER A 4 -1.081 -5.079 5.297 1.00 6.76 C ATOM 57 OG SER A 4 -0.482 -5.685 6.429 1.00 6.99 O ATOM 0 H SER A 4 -1.207 -4.158 7.582 1.00 6.16 H new ATOM 0 HA SER A 4 -2.176 -3.271 5.016 1.00 6.20 H new ATOM 0 HB2 SER A 4 -1.513 -5.845 4.653 1.00 6.76 H new ATOM 0 HB3 SER A 4 -0.323 -4.560 4.711 1.00 6.76 H new ATOM 0 HG SER A 4 -1.181 -5.986 7.047 1.00 6.99 H new ATOM 63 N GLY A 5 -4.540 -3.942 5.364 1.00 4.78 N ATOM 64 CA GLY A 5 -5.917 -4.381 5.399 1.00 4.43 C ATOM 65 C GLY A 5 -6.872 -3.225 5.179 1.00 3.58 C ATOM 66 O GLY A 5 -8.033 -3.427 4.833 1.00 3.80 O ATOM 0 H GLY A 5 -4.412 -2.981 5.046 1.00 4.78 H new ATOM 0 HA2 GLY A 5 -6.078 -5.139 4.633 1.00 4.43 H new ATOM 0 HA3 GLY A 5 -6.127 -4.850 6.360 1.00 4.43 H new ATOM 70 N GLY A 6 -6.381 -2.003 5.409 1.00 3.10 N ATOM 71 CA GLY A 6 -7.158 -0.816 5.085 1.00 2.68 C ATOM 72 C GLY A 6 -7.360 -0.688 3.588 1.00 2.10 C ATOM 73 O GLY A 6 -8.373 -0.169 3.124 1.00 2.37 O ATOM 0 H GLY A 6 -5.463 -1.817 5.812 1.00 3.10 H new ATOM 0 HA2 GLY A 6 -8.126 -0.864 5.583 1.00 2.68 H new ATOM 0 HA3 GLY A 6 -6.649 0.070 5.464 1.00 2.68 H new ATOM 77 N CYS A 7 -6.379 -1.170 2.836 1.00 1.51 N ATOM 78 CA CYS A 7 -6.480 -1.250 1.386 1.00 1.01 C ATOM 79 C CYS A 7 -6.890 -2.667 1.007 1.00 0.75 C ATOM 80 O CYS A 7 -7.372 -3.412 1.857 1.00 0.87 O ATOM 81 CB CYS A 7 -5.139 -0.872 0.740 1.00 0.65 C ATOM 82 SG CYS A 7 -5.225 -0.546 -1.052 1.00 1.05 S ATOM 0 H CYS A 7 -5.496 -1.515 3.212 1.00 1.51 H new ATOM 0 HA CYS A 7 -7.231 -0.549 1.022 1.00 1.01 H new ATOM 0 HB2 CYS A 7 -4.747 0.015 1.239 1.00 0.65 H new ATOM 0 HB3 CYS A 7 -4.426 -1.678 0.916 1.00 0.65 H new ATOM 87 N VAL A 8 -6.693 -3.053 -0.238 1.00 0.63 N ATOM 88 CA VAL A 8 -7.068 -4.388 -0.661 1.00 0.60 C ATOM 89 C VAL A 8 -6.144 -5.424 -0.026 1.00 0.39 C ATOM 90 O VAL A 8 -5.028 -5.099 0.390 1.00 0.36 O ATOM 91 CB VAL A 8 -7.079 -4.525 -2.196 1.00 0.85 C ATOM 92 CG1 VAL A 8 -8.244 -3.751 -2.780 1.00 1.46 C ATOM 93 CG2 VAL A 8 -5.784 -4.029 -2.800 1.00 1.26 C ATOM 0 H VAL A 8 -6.281 -2.470 -0.966 1.00 0.63 H new ATOM 0 HA VAL A 8 -8.087 -4.570 -0.318 1.00 0.60 H new ATOM 0 HB VAL A 8 -7.187 -5.583 -2.437 1.00 0.85 H new ATOM 0 HG11 VAL A 8 -8.242 -3.855 -3.865 1.00 1.46 H new ATOM 0 HG12 VAL A 8 -9.179 -4.143 -2.380 1.00 1.46 H new ATOM 0 HG13 VAL A 8 -8.150 -2.698 -2.516 1.00 1.46 H new ATOM 0 HG21 VAL A 8 -5.822 -4.139 -3.884 1.00 1.26 H new ATOM 0 HG22 VAL A 8 -5.643 -2.978 -2.546 1.00 1.26 H new ATOM 0 HG23 VAL A 8 -4.952 -4.612 -2.406 1.00 1.26 H new ATOM 103 N ALA A 9 -6.628 -6.658 0.073 1.00 0.42 N ATOM 104 CA ALA A 9 -5.913 -7.703 0.794 1.00 0.42 C ATOM 105 C ALA A 9 -4.508 -7.910 0.248 1.00 0.38 C ATOM 106 O ALA A 9 -4.321 -8.231 -0.924 1.00 0.84 O ATOM 107 CB ALA A 9 -6.693 -9.006 0.764 1.00 0.66 C ATOM 0 H ALA A 9 -7.512 -6.958 -0.337 1.00 0.42 H new ATOM 0 HA ALA A 9 -5.817 -7.375 1.829 1.00 0.42 H new ATOM 0 HB1 ALA A 9 -6.141 -9.773 1.308 1.00 0.66 H new ATOM 0 HB2 ALA A 9 -7.666 -8.858 1.232 1.00 0.66 H new ATOM 0 HB3 ALA A 9 -6.832 -9.323 -0.270 1.00 0.66 H new ATOM 113 N GLY A 10 -3.527 -7.705 1.115 1.00 0.32 N ATOM 114 CA GLY A 10 -2.141 -7.879 0.735 1.00 0.28 C ATOM 115 C GLY A 10 -1.473 -6.566 0.392 1.00 0.22 C ATOM 116 O GLY A 10 -0.405 -6.553 -0.220 1.00 0.32 O ATOM 0 H GLY A 10 -3.669 -7.419 2.084 1.00 0.32 H new ATOM 0 HA2 GLY A 10 -1.600 -8.358 1.551 1.00 0.28 H new ATOM 0 HA3 GLY A 10 -2.083 -8.549 -0.123 1.00 0.28 H new ATOM 120 N TYR A 11 -2.102 -5.455 0.768 1.00 0.14 N ATOM 121 CA TYR A 11 -1.534 -4.142 0.499 1.00 0.14 C ATOM 122 C TYR A 11 -1.439 -3.274 1.747 1.00 0.21 C ATOM 123 O TYR A 11 -2.286 -3.335 2.641 1.00 0.35 O ATOM 124 CB TYR A 11 -2.342 -3.401 -0.563 1.00 0.20 C ATOM 125 CG TYR A 11 -2.234 -4.001 -1.949 1.00 0.22 C ATOM 126 CD1 TYR A 11 -2.781 -5.246 -2.232 1.00 0.38 C ATOM 127 CD2 TYR A 11 -1.587 -3.322 -2.970 1.00 0.22 C ATOM 128 CE1 TYR A 11 -2.689 -5.793 -3.500 1.00 0.47 C ATOM 129 CE2 TYR A 11 -1.488 -3.857 -4.234 1.00 0.28 C ATOM 130 CZ TYR A 11 -2.037 -5.110 -4.491 1.00 0.38 C ATOM 131 OH TYR A 11 -1.946 -5.628 -5.763 1.00 0.49 O ATOM 0 H TYR A 11 -2.998 -5.440 1.256 1.00 0.14 H new ATOM 0 HA TYR A 11 -0.523 -4.323 0.135 1.00 0.14 H new ATOM 0 HB2 TYR A 11 -3.390 -3.389 -0.264 1.00 0.20 H new ATOM 0 HB3 TYR A 11 -2.009 -2.364 -0.600 1.00 0.20 H new ATOM 0 HD1 TYR A 11 -3.286 -5.795 -1.451 1.00 0.38 H new ATOM 0 HD2 TYR A 11 -1.152 -2.354 -2.769 1.00 0.22 H new ATOM 0 HE1 TYR A 11 -3.131 -6.757 -3.707 1.00 0.47 H new ATOM 0 HE2 TYR A 11 -0.989 -3.309 -5.020 1.00 0.28 H new ATOM 0 HH TYR A 11 -1.449 -5.006 -6.335 1.00 0.49 H new ATOM 141 N MET A 12 -0.400 -2.454 1.777 1.00 0.28 N ATOM 142 CA MET A 12 -0.184 -1.481 2.837 1.00 0.40 C ATOM 143 C MET A 12 -0.292 -0.078 2.250 1.00 0.34 C ATOM 144 O MET A 12 -0.340 0.077 1.027 1.00 0.41 O ATOM 145 CB MET A 12 1.187 -1.701 3.495 1.00 0.57 C ATOM 146 CG MET A 12 2.369 -1.587 2.540 1.00 1.09 C ATOM 147 SD MET A 12 2.915 0.113 2.258 1.00 2.12 S ATOM 148 CE MET A 12 3.523 0.558 3.885 1.00 2.36 C ATOM 0 H MET A 12 0.324 -2.445 1.059 1.00 0.28 H new ATOM 0 HA MET A 12 -0.943 -1.603 3.610 1.00 0.40 H new ATOM 0 HB2 MET A 12 1.312 -0.974 4.297 1.00 0.57 H new ATOM 0 HB3 MET A 12 1.201 -2.689 3.955 1.00 0.57 H new ATOM 0 HG2 MET A 12 3.203 -2.166 2.937 1.00 1.09 H new ATOM 0 HG3 MET A 12 2.097 -2.035 1.584 1.00 1.09 H new ATOM 0 HE1 MET A 12 2.863 1.303 4.329 1.00 2.36 H new ATOM 0 HE2 MET A 12 3.548 -0.328 4.519 1.00 2.36 H new ATOM 0 HE3 MET A 12 4.528 0.970 3.798 1.00 2.36 H new ATOM 158 N ARG A 13 -0.354 0.946 3.095 1.00 0.39 N ATOM 159 CA ARG A 13 -0.521 2.302 2.597 1.00 0.33 C ATOM 160 C ARG A 13 0.444 3.253 3.280 1.00 0.26 C ATOM 161 O ARG A 13 0.771 3.090 4.456 1.00 0.34 O ATOM 162 CB ARG A 13 -1.954 2.807 2.814 1.00 0.41 C ATOM 163 CG ARG A 13 -3.045 1.841 2.373 1.00 0.56 C ATOM 164 CD ARG A 13 -3.677 1.145 3.569 1.00 0.78 C ATOM 165 NE ARG A 13 -4.396 2.093 4.426 1.00 1.46 N ATOM 166 CZ ARG A 13 -4.618 1.926 5.732 1.00 2.35 C ATOM 167 NH1 ARG A 13 -4.154 0.854 6.364 1.00 2.82 N ATOM 168 NH2 ARG A 13 -5.293 2.845 6.408 1.00 3.00 N ATOM 0 H ARG A 13 -0.292 0.864 4.110 1.00 0.39 H new ATOM 0 HA ARG A 13 -0.312 2.275 1.528 1.00 0.33 H new ATOM 0 HB2 ARG A 13 -2.090 3.028 3.873 1.00 0.41 H new ATOM 0 HB3 ARG A 13 -2.079 3.746 2.274 1.00 0.41 H new ATOM 0 HG2 ARG A 13 -3.811 2.382 1.817 1.00 0.56 H new ATOM 0 HG3 ARG A 13 -2.625 1.097 1.696 1.00 0.56 H new ATOM 0 HD2 ARG A 13 -4.365 0.374 3.221 1.00 0.78 H new ATOM 0 HD3 ARG A 13 -2.903 0.643 4.150 1.00 0.78 H new ATOM 0 HE ARG A 13 -4.753 2.944 3.992 1.00 1.46 H new ATOM 0 HH11 ARG A 13 -3.623 0.150 5.851 1.00 2.82 H new ATOM 0 HH12 ARG A 13 -4.329 0.735 7.362 1.00 2.82 H new ATOM 0 HH21 ARG A 13 -5.641 3.676 5.930 1.00 3.00 H new ATOM 0 HH22 ARG A 13 -5.464 2.721 7.406 1.00 3.00 H new ATOM 182 N THR A 14 0.898 4.242 2.539 1.00 0.20 N ATOM 183 CA THR A 14 1.715 5.306 3.098 1.00 0.24 C ATOM 184 C THR A 14 0.814 6.323 3.808 1.00 0.20 C ATOM 185 O THR A 14 -0.411 6.156 3.817 1.00 0.20 O ATOM 186 CB THR A 14 2.519 6.008 1.984 1.00 0.34 C ATOM 187 OG1 THR A 14 1.645 6.391 0.917 1.00 0.39 O ATOM 188 CG2 THR A 14 3.626 5.108 1.450 1.00 0.50 C ATOM 0 H THR A 14 0.715 4.334 1.540 1.00 0.20 H new ATOM 0 HA THR A 14 2.415 4.876 3.814 1.00 0.24 H new ATOM 0 HB THR A 14 2.982 6.898 2.411 1.00 0.34 H new ATOM 0 HG1 THR A 14 1.903 7.276 0.584 1.00 0.39 H new ATOM 0 HG21 THR A 14 4.174 5.631 0.667 1.00 0.50 H new ATOM 0 HG22 THR A 14 4.308 4.851 2.260 1.00 0.50 H new ATOM 0 HG23 THR A 14 3.189 4.197 1.041 1.00 0.50 H new ATOM 196 N PRO A 15 1.382 7.384 4.422 1.00 0.30 N ATOM 197 CA PRO A 15 0.579 8.468 5.007 1.00 0.35 C ATOM 198 C PRO A 15 -0.323 9.136 3.968 1.00 0.32 C ATOM 199 O PRO A 15 -1.311 9.781 4.304 1.00 0.44 O ATOM 200 CB PRO A 15 1.627 9.457 5.542 1.00 0.50 C ATOM 201 CG PRO A 15 2.899 9.090 4.855 1.00 0.79 C ATOM 202 CD PRO A 15 2.823 7.608 4.632 1.00 0.44 C ATOM 0 HA PRO A 15 -0.098 8.104 5.780 1.00 0.35 H new ATOM 0 HB2 PRO A 15 1.344 10.487 5.323 1.00 0.50 H new ATOM 0 HB3 PRO A 15 1.727 9.377 6.624 1.00 0.50 H new ATOM 0 HG2 PRO A 15 3.003 9.624 3.910 1.00 0.79 H new ATOM 0 HG3 PRO A 15 3.764 9.351 5.465 1.00 0.79 H new ATOM 0 HD2 PRO A 15 3.411 7.298 3.768 1.00 0.44 H new ATOM 0 HD3 PRO A 15 3.199 7.050 5.490 1.00 0.44 H new ATOM 210 N ASP A 16 0.018 8.955 2.698 1.00 0.30 N ATOM 211 CA ASP A 16 -0.773 9.494 1.601 1.00 0.39 C ATOM 212 C ASP A 16 -1.986 8.610 1.348 1.00 0.38 C ATOM 213 O ASP A 16 -2.985 9.047 0.776 1.00 0.58 O ATOM 214 CB ASP A 16 0.046 9.545 0.309 1.00 0.55 C ATOM 215 CG ASP A 16 1.502 9.892 0.524 1.00 1.26 C ATOM 216 OD1 ASP A 16 2.290 8.989 0.867 1.00 1.95 O ATOM 217 OD2 ASP A 16 1.854 11.080 0.369 1.00 1.82 O ATOM 0 H ASP A 16 0.844 8.435 2.402 1.00 0.30 H new ATOM 0 HA ASP A 16 -1.082 10.501 1.883 1.00 0.39 H new ATOM 0 HB2 ASP A 16 -0.018 8.578 -0.189 1.00 0.55 H new ATOM 0 HB3 ASP A 16 -0.398 10.280 -0.363 1.00 0.55 H new ATOM 222 N GLY A 17 -1.890 7.359 1.777 1.00 0.28 N ATOM 223 CA GLY A 17 -2.912 6.385 1.457 1.00 0.35 C ATOM 224 C GLY A 17 -2.648 5.722 0.119 1.00 0.27 C ATOM 225 O GLY A 17 -3.571 5.271 -0.561 1.00 0.38 O ATOM 0 H GLY A 17 -1.120 7.001 2.342 1.00 0.28 H new ATOM 0 HA2 GLY A 17 -2.951 5.626 2.239 1.00 0.35 H new ATOM 0 HA3 GLY A 17 -3.887 6.872 1.437 1.00 0.35 H new ATOM 229 N ARG A 18 -1.375 5.686 -0.267 1.00 0.20 N ATOM 230 CA ARG A 18 -0.966 5.029 -1.500 1.00 0.23 C ATOM 231 C ARG A 18 -0.737 3.549 -1.231 1.00 0.24 C ATOM 232 O ARG A 18 0.029 3.187 -0.330 1.00 0.33 O ATOM 233 CB ARG A 18 0.308 5.675 -2.053 1.00 0.37 C ATOM 234 CG ARG A 18 0.159 7.163 -2.335 1.00 0.93 C ATOM 235 CD ARG A 18 1.471 7.791 -2.789 1.00 1.57 C ATOM 236 NE ARG A 18 1.859 7.367 -4.132 1.00 2.09 N ATOM 237 CZ ARG A 18 3.029 7.663 -4.695 1.00 3.01 C ATOM 238 NH1 ARG A 18 3.952 8.330 -4.008 1.00 3.52 N ATOM 239 NH2 ARG A 18 3.277 7.279 -5.939 1.00 3.79 N ATOM 0 H ARG A 18 -0.609 6.106 0.260 1.00 0.20 H new ATOM 0 HA ARG A 18 -1.754 5.141 -2.245 1.00 0.23 H new ATOM 0 HB2 ARG A 18 1.120 5.527 -1.341 1.00 0.37 H new ATOM 0 HB3 ARG A 18 0.595 5.166 -2.973 1.00 0.37 H new ATOM 0 HG2 ARG A 18 -0.600 7.312 -3.103 1.00 0.93 H new ATOM 0 HG3 ARG A 18 -0.194 7.669 -1.436 1.00 0.93 H new ATOM 0 HD2 ARG A 18 1.377 8.877 -2.767 1.00 1.57 H new ATOM 0 HD3 ARG A 18 2.260 7.525 -2.085 1.00 1.57 H new ATOM 0 HE ARG A 18 1.194 6.811 -4.670 1.00 2.09 H new ATOM 0 HH11 ARG A 18 3.765 8.616 -3.047 1.00 3.52 H new ATOM 0 HH12 ARG A 18 4.847 8.555 -4.442 1.00 3.52 H new ATOM 0 HH21 ARG A 18 2.573 6.759 -6.462 1.00 3.79 H new ATOM 0 HH22 ARG A 18 4.172 7.504 -6.373 1.00 3.79 H new ATOM 253 N CYS A 19 -1.412 2.704 -1.996 1.00 0.31 N ATOM 254 CA CYS A 19 -1.372 1.268 -1.776 1.00 0.36 C ATOM 255 C CYS A 19 -0.212 0.611 -2.505 1.00 0.36 C ATOM 256 O CYS A 19 -0.144 0.628 -3.736 1.00 0.58 O ATOM 257 CB CYS A 19 -2.685 0.619 -2.222 1.00 0.50 C ATOM 258 SG CYS A 19 -4.150 1.163 -1.287 1.00 0.70 S ATOM 0 H CYS A 19 -1.998 2.992 -2.780 1.00 0.31 H new ATOM 0 HA CYS A 19 -1.231 1.115 -0.706 1.00 0.36 H new ATOM 0 HB2 CYS A 19 -2.843 0.836 -3.279 1.00 0.50 H new ATOM 0 HB3 CYS A 19 -2.591 -0.463 -2.129 1.00 0.50 H new ATOM 263 N LYS A 20 0.701 0.056 -1.729 1.00 0.32 N ATOM 264 CA LYS A 20 1.717 -0.833 -2.252 1.00 0.37 C ATOM 265 C LYS A 20 1.449 -2.219 -1.692 1.00 0.28 C ATOM 266 O LYS A 20 0.785 -2.342 -0.665 1.00 0.33 O ATOM 267 CB LYS A 20 3.131 -0.388 -1.859 1.00 0.57 C ATOM 268 CG LYS A 20 3.600 0.901 -2.515 1.00 0.95 C ATOM 269 CD LYS A 20 3.223 2.130 -1.701 1.00 1.22 C ATOM 270 CE LYS A 20 3.859 2.109 -0.316 1.00 1.60 C ATOM 271 NZ LYS A 20 5.341 2.004 -0.372 1.00 2.50 N ATOM 0 H LYS A 20 0.758 0.209 -0.722 1.00 0.32 H new ATOM 0 HA LYS A 20 1.669 -0.824 -3.341 1.00 0.37 H new ATOM 0 HB2 LYS A 20 3.170 -0.263 -0.777 1.00 0.57 H new ATOM 0 HB3 LYS A 20 3.831 -1.184 -2.113 1.00 0.57 H new ATOM 0 HG2 LYS A 20 4.682 0.869 -2.642 1.00 0.95 H new ATOM 0 HG3 LYS A 20 3.164 0.979 -3.511 1.00 0.95 H new ATOM 0 HD2 LYS A 20 3.538 3.028 -2.232 1.00 1.22 H new ATOM 0 HD3 LYS A 20 2.139 2.182 -1.602 1.00 1.22 H new ATOM 0 HE2 LYS A 20 3.582 3.016 0.221 1.00 1.60 H new ATOM 0 HE3 LYS A 20 3.459 1.268 0.251 1.00 1.60 H new ATOM 0 HZ1 LYS A 20 5.736 2.163 0.577 1.00 2.50 H new ATOM 0 HZ2 LYS A 20 5.610 1.056 -0.704 1.00 2.50 H new ATOM 0 HZ3 LYS A 20 5.715 2.720 -1.027 1.00 2.50 H new ATOM 285 N PRO A 21 1.932 -3.279 -2.344 1.00 0.28 N ATOM 286 CA PRO A 21 1.783 -4.639 -1.825 1.00 0.33 C ATOM 287 C PRO A 21 2.443 -4.802 -0.454 1.00 0.37 C ATOM 288 O PRO A 21 3.109 -3.890 0.037 1.00 0.50 O ATOM 289 CB PRO A 21 2.492 -5.513 -2.863 1.00 0.54 C ATOM 290 CG PRO A 21 2.532 -4.686 -4.100 1.00 0.60 C ATOM 291 CD PRO A 21 2.633 -3.258 -3.635 1.00 0.37 C ATOM 0 HA PRO A 21 0.736 -4.904 -1.681 1.00 0.33 H new ATOM 0 HB2 PRO A 21 3.496 -5.780 -2.534 1.00 0.54 H new ATOM 0 HB3 PRO A 21 1.952 -6.445 -3.029 1.00 0.54 H new ATOM 0 HG2 PRO A 21 3.385 -4.956 -4.723 1.00 0.60 H new ATOM 0 HG3 PRO A 21 1.636 -4.839 -4.702 1.00 0.60 H new ATOM 0 HD2 PRO A 21 3.670 -2.942 -3.526 1.00 0.37 H new ATOM 0 HD3 PRO A 21 2.163 -2.571 -4.338 1.00 0.37 H new ATOM 299 N THR A 22 2.256 -5.964 0.158 1.00 0.39 N ATOM 300 CA THR A 22 2.866 -6.261 1.449 1.00 0.50 C ATOM 301 C THR A 22 4.393 -6.256 1.349 1.00 0.71 C ATOM 302 O THR A 22 5.098 -6.254 2.358 1.00 0.94 O ATOM 303 CB THR A 22 2.396 -7.627 1.983 1.00 0.59 C ATOM 304 OG1 THR A 22 2.334 -8.578 0.908 1.00 1.00 O ATOM 305 CG2 THR A 22 1.037 -7.506 2.659 1.00 0.67 C ATOM 0 H THR A 22 1.685 -6.720 -0.220 1.00 0.39 H new ATOM 0 HA THR A 22 2.551 -5.481 2.142 1.00 0.50 H new ATOM 0 HB THR A 22 3.115 -7.974 2.725 1.00 0.59 H new ATOM 0 HG1 THR A 22 2.036 -9.445 1.255 1.00 1.00 H new ATOM 0 HG21 THR A 22 0.726 -8.483 3.028 1.00 0.67 H new ATOM 0 HG22 THR A 22 1.107 -6.808 3.494 1.00 0.67 H new ATOM 0 HG23 THR A 22 0.304 -7.140 1.940 1.00 0.67 H new ATOM 313 N PHE A 23 4.885 -6.254 0.119 1.00 0.82 N ATOM 314 CA PHE A 23 6.306 -6.190 -0.156 1.00 1.08 C ATOM 315 C PHE A 23 6.540 -5.272 -1.342 1.00 1.23 C ATOM 316 O PHE A 23 5.591 -4.867 -2.011 1.00 1.35 O ATOM 317 CB PHE A 23 6.853 -7.588 -0.495 1.00 1.26 C ATOM 318 CG PHE A 23 6.312 -8.141 -1.794 1.00 1.18 C ATOM 319 CD1 PHE A 23 6.877 -7.784 -3.013 1.00 1.32 C ATOM 320 CD2 PHE A 23 5.222 -8.993 -1.797 1.00 1.11 C ATOM 321 CE1 PHE A 23 6.371 -8.265 -4.202 1.00 1.30 C ATOM 322 CE2 PHE A 23 4.708 -9.477 -2.986 1.00 1.14 C ATOM 323 CZ PHE A 23 5.282 -9.113 -4.189 1.00 1.17 C ATOM 0 H PHE A 23 4.304 -6.297 -0.718 1.00 0.82 H new ATOM 0 HA PHE A 23 6.819 -5.811 0.728 1.00 1.08 H new ATOM 0 HB2 PHE A 23 7.940 -7.541 -0.553 1.00 1.26 H new ATOM 0 HB3 PHE A 23 6.606 -8.274 0.315 1.00 1.26 H new ATOM 0 HD1 PHE A 23 7.727 -7.118 -3.029 1.00 1.32 H new ATOM 0 HD2 PHE A 23 4.768 -9.283 -0.861 1.00 1.11 H new ATOM 0 HE1 PHE A 23 6.825 -7.979 -5.140 1.00 1.30 H new ATOM 0 HE2 PHE A 23 3.856 -10.141 -2.974 1.00 1.14 H new ATOM 0 HZ PHE A 23 4.879 -9.491 -5.117 1.00 1.17 H new ATOM 333 N TYR A 24 7.794 -4.964 -1.617 1.00 1.41 N ATOM 334 CA TYR A 24 8.143 -4.331 -2.875 1.00 1.67 C ATOM 335 C TYR A 24 9.538 -4.765 -3.287 1.00 1.95 C ATOM 336 O TYR A 24 10.347 -3.974 -3.768 1.00 2.08 O ATOM 337 CB TYR A 24 8.036 -2.808 -2.800 1.00 1.59 C ATOM 338 CG TYR A 24 7.402 -2.231 -4.045 1.00 1.84 C ATOM 339 CD1 TYR A 24 8.097 -2.178 -5.248 1.00 2.15 C ATOM 340 CD2 TYR A 24 6.090 -1.776 -4.028 1.00 2.57 C ATOM 341 CE1 TYR A 24 7.502 -1.684 -6.395 1.00 2.86 C ATOM 342 CE2 TYR A 24 5.490 -1.277 -5.169 1.00 3.34 C ATOM 343 CZ TYR A 24 6.197 -1.234 -6.349 1.00 3.41 C ATOM 344 OH TYR A 24 5.593 -0.745 -7.490 1.00 4.32 O ATOM 0 H TYR A 24 8.581 -5.140 -0.993 1.00 1.41 H new ATOM 0 HA TYR A 24 7.428 -4.653 -3.632 1.00 1.67 H new ATOM 0 HB2 TYR A 24 7.446 -2.527 -1.927 1.00 1.59 H new ATOM 0 HB3 TYR A 24 9.029 -2.379 -2.665 1.00 1.59 H new ATOM 0 HD1 TYR A 24 9.118 -2.528 -5.288 1.00 2.15 H new ATOM 0 HD2 TYR A 24 5.528 -1.813 -3.106 1.00 2.57 H new ATOM 0 HE1 TYR A 24 8.055 -1.650 -7.322 1.00 2.86 H new ATOM 0 HE2 TYR A 24 4.470 -0.922 -5.135 1.00 3.34 H new ATOM 0 HH TYR A 24 4.675 -0.472 -7.283 1.00 4.32 H new ATOM 354 N GLN A 25 9.802 -6.049 -3.089 1.00 2.68 N ATOM 355 CA GLN A 25 11.069 -6.647 -3.469 1.00 3.26 C ATOM 356 C GLN A 25 10.991 -7.176 -4.889 1.00 3.08 C ATOM 357 O GLN A 25 10.350 -8.195 -5.154 1.00 3.65 O ATOM 358 CB GLN A 25 11.430 -7.782 -2.508 1.00 4.39 C ATOM 359 CG GLN A 25 11.649 -7.309 -1.082 1.00 5.10 C ATOM 360 CD GLN A 25 12.883 -6.435 -0.935 1.00 6.13 C ATOM 361 OE1 GLN A 25 13.903 -6.700 -1.741 1.00 6.65 O flip ATOM 362 NE2 GLN A 25 12.915 -5.534 -0.099 1.00 6.72 N flip ATOM 0 H GLN A 25 9.145 -6.702 -2.662 1.00 2.68 H new ATOM 0 HA GLN A 25 11.844 -5.883 -3.417 1.00 3.26 H new ATOM 0 HB2 GLN A 25 10.634 -8.526 -2.519 1.00 4.39 H new ATOM 0 HB3 GLN A 25 12.334 -8.277 -2.863 1.00 4.39 H new ATOM 0 HG2 GLN A 25 10.773 -6.752 -0.750 1.00 5.10 H new ATOM 0 HG3 GLN A 25 11.743 -8.175 -0.427 1.00 5.10 H new ATOM 0 HE21 GLN A 25 12.107 -5.365 0.500 1.00 6.72 H new ATOM 0 HE22 GLN A 25 13.750 -4.955 -0.005 1.00 6.72 H new ATOM 371 N LEU A 26 11.625 -6.473 -5.805 1.00 2.72 N ATOM 372 CA LEU A 26 11.658 -6.898 -7.181 1.00 2.83 C ATOM 373 C LEU A 26 13.086 -6.903 -7.689 1.00 3.33 C ATOM 374 O LEU A 26 13.820 -5.928 -7.534 1.00 3.57 O ATOM 375 CB LEU A 26 10.744 -6.005 -8.038 1.00 2.98 C ATOM 376 CG LEU A 26 11.136 -4.521 -8.145 1.00 3.33 C ATOM 377 CD1 LEU A 26 12.041 -4.275 -9.343 1.00 3.90 C ATOM 378 CD2 LEU A 26 9.894 -3.652 -8.249 1.00 3.89 C ATOM 0 H LEU A 26 12.124 -5.604 -5.617 1.00 2.72 H new ATOM 0 HA LEU A 26 11.278 -7.917 -7.255 1.00 2.83 H new ATOM 0 HB2 LEU A 26 10.707 -6.421 -9.045 1.00 2.98 H new ATOM 0 HB3 LEU A 26 9.734 -6.062 -7.632 1.00 2.98 H new ATOM 0 HG LEU A 26 11.685 -4.256 -7.241 1.00 3.33 H new ATOM 0 HD11 LEU A 26 12.301 -3.218 -9.392 1.00 3.90 H new ATOM 0 HD12 LEU A 26 12.950 -4.868 -9.240 1.00 3.90 H new ATOM 0 HD13 LEU A 26 11.521 -4.563 -10.257 1.00 3.90 H new ATOM 0 HD21 LEU A 26 10.188 -2.605 -8.324 1.00 3.89 H new ATOM 0 HD22 LEU A 26 9.326 -3.934 -9.136 1.00 3.89 H new ATOM 0 HD23 LEU A 26 9.276 -3.793 -7.362 1.00 3.89 H new ATOM 390 N ILE A 27 13.490 -8.019 -8.259 1.00 3.98 N ATOM 391 CA ILE A 27 14.825 -8.158 -8.801 1.00 4.73 C ATOM 392 C ILE A 27 14.752 -8.138 -10.315 1.00 4.88 C ATOM 393 O ILE A 27 15.688 -7.725 -10.997 1.00 5.15 O ATOM 394 CB ILE A 27 15.482 -9.471 -8.328 1.00 5.72 C ATOM 395 CG1 ILE A 27 15.397 -9.571 -6.799 1.00 5.95 C ATOM 396 CG2 ILE A 27 16.933 -9.546 -8.786 1.00 6.48 C ATOM 397 CD1 ILE A 27 15.920 -10.873 -6.230 1.00 6.81 C ATOM 0 H ILE A 27 12.907 -8.850 -8.359 1.00 3.98 H new ATOM 0 HA ILE A 27 15.435 -7.327 -8.445 1.00 4.73 H new ATOM 0 HB ILE A 27 14.945 -10.310 -8.771 1.00 5.72 H new ATOM 0 HG12 ILE A 27 15.958 -8.745 -6.361 1.00 5.95 H new ATOM 0 HG13 ILE A 27 14.357 -9.447 -6.496 1.00 5.95 H new ATOM 0 HG21 ILE A 27 17.376 -10.480 -8.441 1.00 6.48 H new ATOM 0 HG22 ILE A 27 16.974 -9.506 -9.874 1.00 6.48 H new ATOM 0 HG23 ILE A 27 17.489 -8.706 -8.371 1.00 6.48 H new ATOM 0 HD11 ILE A 27 15.823 -10.861 -5.144 1.00 6.81 H new ATOM 0 HD12 ILE A 27 15.345 -11.705 -6.636 1.00 6.81 H new ATOM 0 HD13 ILE A 27 16.969 -10.992 -6.499 1.00 6.81 H new ATOM 409 N THR A 28 13.629 -8.598 -10.839 1.00 5.10 N ATOM 410 CA THR A 28 13.390 -8.581 -12.268 1.00 5.52 C ATOM 411 C THR A 28 11.918 -8.284 -12.543 1.00 5.88 C ATOM 412 O THR A 28 11.092 -9.207 -12.440 1.00 6.04 O ATOM 413 CB THR A 28 13.786 -9.926 -12.912 1.00 6.36 C ATOM 414 OG1 THR A 28 15.100 -10.305 -12.475 1.00 6.83 O ATOM 415 CG2 THR A 28 13.769 -9.835 -14.432 1.00 6.76 C ATOM 416 OXT THR A 28 11.591 -7.118 -12.838 1.00 6.36 O ATOM 0 H THR A 28 12.864 -8.990 -10.290 1.00 5.10 H new ATOM 0 HA THR A 28 14.007 -7.798 -12.710 1.00 5.52 H new ATOM 0 HB THR A 28 13.059 -10.676 -12.601 1.00 6.36 H new ATOM 0 HG1 THR A 28 15.347 -11.160 -12.885 1.00 6.83 H new ATOM 0 HG21 THR A 28 14.052 -10.798 -14.857 1.00 6.76 H new ATOM 0 HG22 THR A 28 12.767 -9.570 -14.769 1.00 6.76 H new ATOM 0 HG23 THR A 28 14.476 -9.072 -14.759 1.00 6.76 H new TER 424 THR A 28