USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 198 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 ARG N :NH3+ -120:sc= -0.288 (180deg=-0.295) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 9 GLN : amide:sc= -0.0571 X(o=-0.057,f=-0.49) USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=-0.079) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 4.286 -1.830 -1.448 1.00 1.14 N ATOM 2 CA ARG A 1 2.914 -1.384 -1.242 1.00 15.44 C ATOM 3 C ARG A 1 2.040 -1.739 -2.442 1.00 5.14 C ATOM 4 O ARG A 1 0.885 -2.135 -2.285 1.00 43.45 O ATOM 5 CB ARG A 1 2.877 0.127 -1.000 1.00 34.51 C ATOM 6 CG ARG A 1 3.261 0.948 -2.219 1.00 43.23 C ATOM 7 CD ARG A 1 3.433 2.418 -1.869 1.00 53.02 C ATOM 8 NE ARG A 1 3.747 3.227 -3.044 1.00 1.34 N ATOM 9 CZ ARG A 1 4.936 3.232 -3.636 1.00 0.11 C ATOM 10 NH1 ARG A 1 5.917 2.474 -3.166 1.00 44.33 N ATOM 11 NH2 ARG A 1 5.145 3.996 -4.701 1.00 20.32 N ATOM 0 H1 ARG A 1 4.548 -2.503 -0.700 1.00 1.14 H new ATOM 0 H2 ARG A 1 4.364 -2.295 -2.375 1.00 1.14 H new ATOM 0 H3 ARG A 1 4.926 -1.011 -1.416 1.00 1.14 H new ATOM 0 HA ARG A 1 2.521 -1.896 -0.364 1.00 15.44 H new ATOM 0 HB2 ARG A 1 1.874 0.411 -0.682 1.00 34.51 H new ATOM 0 HB3 ARG A 1 3.552 0.372 -0.180 1.00 34.51 H new ATOM 0 HG2 ARG A 1 4.189 0.562 -2.641 1.00 43.23 H new ATOM 0 HG3 ARG A 1 2.494 0.843 -2.986 1.00 43.23 H new ATOM 0 HD2 ARG A 1 2.519 2.790 -1.407 1.00 53.02 H new ATOM 0 HD3 ARG A 1 4.229 2.525 -1.132 1.00 53.02 H new ATOM 0 HE ARG A 1 3.013 3.820 -3.431 1.00 1.34 H new ATOM 0 HH11 ARG A 1 5.759 1.885 -2.348 1.00 44.33 H new ATOM 0 HH12 ARG A 1 6.829 2.480 -3.622 1.00 44.33 H new ATOM 0 HH21 ARG A 1 4.392 4.580 -5.065 1.00 20.32 H new ATOM 0 HH22 ARG A 1 6.058 3.999 -5.155 1.00 20.32 H new ATOM 25 N TRP A 2 2.600 -1.594 -3.637 1.00 64.41 N ATOM 26 CA TRP A 2 1.872 -1.900 -4.864 1.00 5.44 C ATOM 27 C TRP A 2 1.482 -3.373 -4.913 1.00 10.43 C ATOM 28 O TRP A 2 0.595 -3.765 -5.671 1.00 33.44 O ATOM 29 CB TRP A 2 2.720 -1.543 -6.086 1.00 52.10 C ATOM 30 CG TRP A 2 2.028 -1.813 -7.388 1.00 20.42 C ATOM 31 CD1 TRP A 2 2.190 -2.906 -8.190 1.00 71.53 C ATOM 32 CD2 TRP A 2 1.067 -0.975 -8.038 1.00 13.22 C ATOM 33 NE1 TRP A 2 1.387 -2.798 -9.300 1.00 42.22 N ATOM 34 CE2 TRP A 2 0.688 -1.622 -9.230 1.00 35.30 C ATOM 35 CE3 TRP A 2 0.488 0.259 -7.728 1.00 71.20 C ATOM 36 CZ2 TRP A 2 -0.242 -1.076 -10.110 1.00 54.43 C ATOM 37 CZ3 TRP A 2 -0.435 0.800 -8.603 1.00 4.21 C ATOM 38 CH2 TRP A 2 -0.793 0.133 -9.782 1.00 11.30 C ATOM 0 H TRP A 2 3.555 -1.267 -3.783 1.00 64.41 H new ATOM 0 HA TRP A 2 0.961 -1.302 -4.875 1.00 5.44 H new ATOM 0 HB2 TRP A 2 2.989 -0.488 -6.037 1.00 52.10 H new ATOM 0 HB3 TRP A 2 3.650 -2.110 -6.052 1.00 52.10 H new ATOM 0 HD1 TRP A 2 2.852 -3.734 -7.983 1.00 71.53 H new ATOM 0 HE1 TRP A 2 1.322 -3.482 -10.054 1.00 42.22 H new ATOM 0 HE3 TRP A 2 0.757 0.780 -6.821 1.00 71.20 H new ATOM 0 HZ2 TRP A 2 -0.519 -1.588 -11.019 1.00 54.43 H new ATOM 0 HZ3 TRP A 2 -0.888 1.753 -8.374 1.00 4.21 H new ATOM 0 HH2 TRP A 2 -1.518 0.582 -10.445 1.00 11.30 H new ATOM 49 N LYS A 3 2.149 -4.185 -4.100 1.00 4.40 N ATOM 50 CA LYS A 3 1.871 -5.615 -4.049 1.00 64.01 C ATOM 51 C LYS A 3 0.427 -5.874 -3.634 1.00 73.11 C ATOM 52 O LYS A 3 -0.210 -6.809 -4.120 1.00 14.12 O ATOM 53 CB LYS A 3 2.826 -6.307 -3.073 1.00 15.43 C ATOM 54 CG LYS A 3 2.494 -6.049 -1.613 1.00 34.40 C ATOM 55 CD LYS A 3 3.441 -6.793 -0.686 1.00 43.53 C ATOM 56 CE LYS A 3 2.742 -7.943 0.020 1.00 35.34 C ATOM 57 NZ LYS A 3 2.472 -7.634 1.452 1.00 44.41 N ATOM 0 H LYS A 3 2.887 -3.876 -3.467 1.00 4.40 H new ATOM 0 HA LYS A 3 2.022 -6.025 -5.048 1.00 64.01 H new ATOM 0 HB2 LYS A 3 2.806 -7.381 -3.257 1.00 15.43 H new ATOM 0 HB3 LYS A 3 3.843 -5.969 -3.271 1.00 15.43 H new ATOM 0 HG2 LYS A 3 2.550 -4.980 -1.410 1.00 34.40 H new ATOM 0 HG3 LYS A 3 1.468 -6.359 -1.412 1.00 34.40 H new ATOM 0 HD2 LYS A 3 4.286 -7.176 -1.259 1.00 43.53 H new ATOM 0 HD3 LYS A 3 3.845 -6.102 0.054 1.00 43.53 H new ATOM 0 HE2 LYS A 3 1.803 -8.163 -0.487 1.00 35.34 H new ATOM 0 HE3 LYS A 3 3.359 -8.839 -0.048 1.00 35.34 H new ATOM 0 HZ1 LYS A 3 1.995 -8.443 1.898 1.00 44.41 H new ATOM 0 HZ2 LYS A 3 3.370 -7.449 1.943 1.00 44.41 H new ATOM 0 HZ3 LYS A 3 1.863 -6.794 1.517 1.00 44.41 H new ATOM 71 N ARG A 4 -0.084 -5.040 -2.735 1.00 15.14 N ATOM 72 CA ARG A 4 -1.454 -5.179 -2.255 1.00 72.10 C ATOM 73 C ARG A 4 -2.448 -4.658 -3.289 1.00 61.33 C ATOM 74 O ARG A 4 -3.590 -5.115 -3.354 1.00 64.40 O ATOM 75 CB ARG A 4 -1.634 -4.427 -0.935 1.00 50.32 C ATOM 76 CG ARG A 4 -3.084 -4.310 -0.493 1.00 44.03 C ATOM 77 CD ARG A 4 -3.231 -4.547 1.001 1.00 31.45 C ATOM 78 NE ARG A 4 -3.354 -5.967 1.321 1.00 74.24 N ATOM 79 CZ ARG A 4 -3.233 -6.458 2.549 1.00 2.41 C ATOM 80 NH1 ARG A 4 -2.986 -5.647 3.569 1.00 55.32 N ATOM 81 NH2 ARG A 4 -3.358 -7.762 2.760 1.00 52.33 N ATOM 0 H ARG A 4 0.430 -4.261 -2.324 1.00 15.14 H new ATOM 0 HA ARG A 4 -1.649 -6.239 -2.091 1.00 72.10 H new ATOM 0 HB2 ARG A 4 -1.066 -4.936 -0.156 1.00 50.32 H new ATOM 0 HB3 ARG A 4 -1.212 -3.427 -1.036 1.00 50.32 H new ATOM 0 HG2 ARG A 4 -3.463 -3.320 -0.745 1.00 44.03 H new ATOM 0 HG3 ARG A 4 -3.691 -5.032 -1.039 1.00 44.03 H new ATOM 0 HD2 ARG A 4 -2.367 -4.132 1.520 1.00 31.45 H new ATOM 0 HD3 ARG A 4 -4.109 -4.015 1.368 1.00 31.45 H new ATOM 0 HE ARG A 4 -3.543 -6.618 0.559 1.00 74.24 H new ATOM 0 HH11 ARG A 4 -2.889 -4.644 3.411 1.00 55.32 H new ATOM 0 HH12 ARG A 4 -2.893 -6.026 4.511 1.00 55.32 H new ATOM 0 HH21 ARG A 4 -3.547 -8.389 1.978 1.00 52.33 H new ATOM 0 HH22 ARG A 4 -3.265 -8.137 3.704 1.00 52.33 H new ATOM 95 N HIS A 5 -2.006 -3.699 -4.096 1.00 51.13 N ATOM 96 CA HIS A 5 -2.857 -3.116 -5.128 1.00 5.42 C ATOM 97 C HIS A 5 -2.796 -3.939 -6.411 1.00 53.31 C ATOM 98 O HIS A 5 -3.681 -3.845 -7.262 1.00 15.11 O ATOM 99 CB HIS A 5 -2.434 -1.674 -5.412 1.00 64.14 C ATOM 100 CG HIS A 5 -3.161 -0.662 -4.582 1.00 42.42 C ATOM 101 ND1 HIS A 5 -4.251 0.047 -5.043 1.00 23.53 N ATOM 102 CD2 HIS A 5 -2.950 -0.241 -3.313 1.00 63.11 C ATOM 103 CE1 HIS A 5 -4.677 0.860 -4.093 1.00 54.15 C ATOM 104 NE2 HIS A 5 -3.905 0.705 -3.033 1.00 72.32 N ATOM 0 H HIS A 5 -1.064 -3.309 -4.056 1.00 51.13 H new ATOM 0 HA HIS A 5 -3.884 -3.120 -4.763 1.00 5.42 H new ATOM 0 HB2 HIS A 5 -1.363 -1.576 -5.234 1.00 64.14 H new ATOM 0 HB3 HIS A 5 -2.603 -1.456 -6.467 1.00 64.14 H new ATOM 0 HD2 HIS A 5 -2.174 -0.585 -2.645 1.00 63.11 H new ATOM 0 HE1 HIS A 5 -5.515 1.537 -4.170 1.00 54.15 H new ATOM 0 HE2 HIS A 5 -4.002 1.206 -2.150 1.00 72.32 H new ATOM 112 N ILE A 6 -1.747 -4.743 -6.543 1.00 72.44 N ATOM 113 CA ILE A 6 -1.573 -5.582 -7.722 1.00 64.44 C ATOM 114 C ILE A 6 -2.003 -7.018 -7.444 1.00 34.40 C ATOM 115 O ILE A 6 -2.568 -7.687 -8.310 1.00 14.24 O ATOM 116 CB ILE A 6 -0.109 -5.581 -8.202 1.00 72.34 C ATOM 117 CG1 ILE A 6 0.012 -6.311 -9.542 1.00 33.23 C ATOM 118 CG2 ILE A 6 0.791 -6.226 -7.159 1.00 0.53 C ATOM 119 CD1 ILE A 6 1.381 -6.907 -9.784 1.00 32.13 C ATOM 0 H ILE A 6 -1.005 -4.831 -5.849 1.00 72.44 H new ATOM 0 HA ILE A 6 -2.205 -5.161 -8.504 1.00 64.44 H new ATOM 0 HB ILE A 6 0.211 -4.548 -8.342 1.00 72.34 H new ATOM 0 HG12 ILE A 6 -0.733 -7.105 -9.582 1.00 33.23 H new ATOM 0 HG13 ILE A 6 -0.220 -5.615 -10.348 1.00 33.23 H new ATOM 0 HG21 ILE A 6 1.822 -6.218 -7.513 1.00 0.53 H new ATOM 0 HG22 ILE A 6 0.723 -5.668 -6.225 1.00 0.53 H new ATOM 0 HG23 ILE A 6 0.473 -7.255 -6.991 1.00 0.53 H new ATOM 0 HD11 ILE A 6 1.394 -7.408 -10.752 1.00 32.13 H new ATOM 0 HD12 ILE A 6 2.129 -6.115 -9.776 1.00 32.13 H new ATOM 0 HD13 ILE A 6 1.608 -7.628 -8.999 1.00 32.13 H new ATOM 131 N SER A 7 -1.734 -7.486 -6.229 1.00 72.33 N ATOM 132 CA SER A 7 -2.092 -8.844 -5.837 1.00 32.25 C ATOM 133 C SER A 7 -3.559 -9.129 -6.143 1.00 34.34 C ATOM 134 O SER A 7 -3.907 -10.212 -6.614 1.00 44.51 O ATOM 135 CB SER A 7 -1.820 -9.055 -4.346 1.00 12.02 C ATOM 136 OG SER A 7 -2.368 -10.282 -3.896 1.00 60.10 O ATOM 0 H SER A 7 -1.270 -6.945 -5.500 1.00 72.33 H new ATOM 0 HA SER A 7 -1.478 -9.536 -6.413 1.00 32.25 H new ATOM 0 HB2 SER A 7 -0.745 -9.045 -4.164 1.00 12.02 H new ATOM 0 HB3 SER A 7 -2.248 -8.231 -3.775 1.00 12.02 H new ATOM 0 HG SER A 7 -2.179 -10.394 -2.941 1.00 60.10 H new ATOM 142 N GLU A 8 -4.415 -8.149 -5.870 1.00 75.34 N ATOM 143 CA GLU A 8 -5.845 -8.295 -6.116 1.00 35.02 C ATOM 144 C GLU A 8 -6.172 -8.056 -7.587 1.00 71.42 C ATOM 145 O GLU A 8 -7.115 -8.636 -8.126 1.00 23.24 O ATOM 146 CB GLU A 8 -6.637 -7.320 -5.242 1.00 34.43 C ATOM 147 CG GLU A 8 -8.104 -7.212 -5.625 1.00 63.32 C ATOM 148 CD GLU A 8 -9.028 -7.298 -4.426 1.00 51.22 C ATOM 149 OE1 GLU A 8 -10.108 -7.913 -4.553 1.00 43.10 O ATOM 150 OE2 GLU A 8 -8.673 -6.750 -3.362 1.00 24.10 O ATOM 0 H GLU A 8 -4.144 -7.247 -5.479 1.00 75.34 H new ATOM 0 HA GLU A 8 -6.129 -9.316 -5.860 1.00 35.02 H new ATOM 0 HB2 GLU A 8 -6.564 -7.637 -4.202 1.00 34.43 H new ATOM 0 HB3 GLU A 8 -6.180 -6.333 -5.307 1.00 34.43 H new ATOM 0 HG2 GLU A 8 -8.272 -6.267 -6.141 1.00 63.32 H new ATOM 0 HG3 GLU A 8 -8.352 -8.008 -6.328 1.00 63.32 H new ATOM 157 N GLN A 9 -5.386 -7.199 -8.230 1.00 53.22 N ATOM 158 CA GLN A 9 -5.593 -6.882 -9.639 1.00 23.45 C ATOM 159 C GLN A 9 -5.116 -8.025 -10.529 1.00 24.12 C ATOM 160 O GLN A 9 -5.893 -8.596 -11.295 1.00 52.50 O ATOM 161 CB GLN A 9 -4.857 -5.592 -10.006 1.00 74.53 C ATOM 162 CG GLN A 9 -5.145 -5.110 -11.419 1.00 13.43 C ATOM 163 CD GLN A 9 -5.071 -3.601 -11.546 1.00 43.21 C ATOM 164 OE1 GLN A 9 -5.585 -2.869 -10.700 1.00 40.42 O ATOM 165 NE2 GLN A 9 -4.428 -3.127 -12.607 1.00 70.12 N ATOM 0 H GLN A 9 -4.600 -6.712 -7.799 1.00 53.22 H new ATOM 0 HA GLN A 9 -6.662 -6.741 -9.802 1.00 23.45 H new ATOM 0 HB2 GLN A 9 -5.137 -4.810 -9.300 1.00 74.53 H new ATOM 0 HB3 GLN A 9 -3.784 -5.751 -9.897 1.00 74.53 H new ATOM 0 HG2 GLN A 9 -4.432 -5.564 -12.107 1.00 13.43 H new ATOM 0 HG3 GLN A 9 -6.137 -5.448 -11.719 1.00 13.43 H new ATOM 0 HE21 GLN A 9 -4.017 -3.770 -13.284 1.00 70.12 H new ATOM 0 HE22 GLN A 9 -4.345 -2.120 -12.745 1.00 70.12 H new ATOM 174 N LEU A 10 -3.833 -8.355 -10.423 1.00 50.32 N ATOM 175 CA LEU A 10 -3.251 -9.430 -11.219 1.00 53.13 C ATOM 176 C LEU A 10 -4.018 -10.733 -11.017 1.00 61.02 C ATOM 177 O LEU A 10 -3.945 -11.642 -11.844 1.00 60.21 O ATOM 178 CB LEU A 10 -1.780 -9.627 -10.848 1.00 75.43 C ATOM 179 CG LEU A 10 -1.510 -10.195 -9.455 1.00 32.44 C ATOM 180 CD1 LEU A 10 -1.452 -11.714 -9.499 1.00 71.43 C ATOM 181 CD2 LEU A 10 -0.217 -9.627 -8.889 1.00 11.24 C ATOM 0 H LEU A 10 -3.176 -7.893 -9.794 1.00 50.32 H new ATOM 0 HA LEU A 10 -3.319 -9.149 -12.270 1.00 53.13 H new ATOM 0 HB2 LEU A 10 -1.326 -10.291 -11.584 1.00 75.43 H new ATOM 0 HB3 LEU A 10 -1.273 -8.666 -10.931 1.00 75.43 H new ATOM 0 HG LEU A 10 -2.330 -9.902 -8.800 1.00 32.44 H new ATOM 0 HD11 LEU A 10 -1.259 -12.100 -8.498 1.00 71.43 H new ATOM 0 HD12 LEU A 10 -2.403 -12.104 -9.861 1.00 71.43 H new ATOM 0 HD13 LEU A 10 -0.652 -12.028 -10.170 1.00 71.43 H new ATOM 0 HD21 LEU A 10 -0.041 -10.042 -7.897 1.00 11.24 H new ATOM 0 HD22 LEU A 10 0.613 -9.889 -9.545 1.00 11.24 H new ATOM 0 HD23 LEU A 10 -0.296 -8.542 -8.819 1.00 11.24 H new ATOM 193 N ARG A 11 -4.754 -10.815 -9.914 1.00 30.52 N ATOM 194 CA ARG A 11 -5.535 -12.007 -9.604 1.00 12.23 C ATOM 195 C ARG A 11 -6.832 -12.031 -10.407 1.00 52.31 C ATOM 196 O ARG A 11 -7.247 -13.078 -10.904 1.00 43.24 O ATOM 197 CB ARG A 11 -5.848 -12.062 -8.107 1.00 74.14 C ATOM 198 CG ARG A 11 -6.862 -13.133 -7.736 1.00 43.54 C ATOM 199 CD ARG A 11 -6.376 -13.979 -6.570 1.00 13.42 C ATOM 200 NE ARG A 11 -5.948 -13.159 -5.440 1.00 2.52 N ATOM 201 CZ ARG A 11 -6.790 -12.572 -4.597 1.00 1.44 C ATOM 202 NH1 ARG A 11 -8.099 -12.714 -4.755 1.00 24.02 N ATOM 203 NH2 ARG A 11 -6.323 -11.841 -3.592 1.00 53.12 N ATOM 0 H ARG A 11 -4.826 -10.071 -9.220 1.00 30.52 H new ATOM 0 HA ARG A 11 -4.943 -12.880 -9.877 1.00 12.23 H new ATOM 0 HB2 ARG A 11 -4.924 -12.242 -7.558 1.00 74.14 H new ATOM 0 HB3 ARG A 11 -6.225 -11.090 -7.787 1.00 74.14 H new ATOM 0 HG2 ARG A 11 -7.811 -12.663 -7.476 1.00 43.54 H new ATOM 0 HG3 ARG A 11 -7.049 -13.773 -8.598 1.00 43.54 H new ATOM 0 HD2 ARG A 11 -7.175 -14.648 -6.250 1.00 13.42 H new ATOM 0 HD3 ARG A 11 -5.547 -14.606 -6.898 1.00 13.42 H new ATOM 0 HE ARG A 11 -4.947 -13.030 -5.290 1.00 2.52 H new ATOM 0 HH11 ARG A 11 -8.462 -13.275 -5.526 1.00 24.02 H new ATOM 0 HH12 ARG A 11 -8.743 -12.262 -4.106 1.00 24.02 H new ATOM 0 HH21 ARG A 11 -5.317 -11.730 -3.467 1.00 53.12 H new ATOM 0 HH22 ARG A 11 -6.970 -11.391 -2.945 1.00 53.12 H new ATOM 217 N ARG A 12 -7.468 -10.870 -10.529 1.00 32.10 N ATOM 218 CA ARG A 12 -8.719 -10.758 -11.270 1.00 63.31 C ATOM 219 C ARG A 12 -8.460 -10.329 -12.711 1.00 51.32 C ATOM 220 O ARG A 12 -8.689 -11.094 -13.648 1.00 52.11 O ATOM 221 CB ARG A 12 -9.653 -9.757 -10.588 1.00 3.00 C ATOM 222 CG ARG A 12 -11.041 -10.310 -10.312 1.00 54.20 C ATOM 223 CD ARG A 12 -11.952 -9.252 -9.708 1.00 72.25 C ATOM 224 NE ARG A 12 -12.019 -9.353 -8.253 1.00 63.10 N ATOM 225 CZ ARG A 12 -12.902 -8.695 -7.510 1.00 71.44 C ATOM 226 NH1 ARG A 12 -13.789 -7.894 -8.084 1.00 12.13 N ATOM 227 NH2 ARG A 12 -12.900 -8.839 -6.191 1.00 63.23 N ATOM 0 H ARG A 12 -7.138 -9.994 -10.124 1.00 32.10 H new ATOM 0 HA ARG A 12 -9.195 -11.738 -11.281 1.00 63.31 H new ATOM 0 HB2 ARG A 12 -9.205 -9.437 -9.647 1.00 3.00 H new ATOM 0 HB3 ARG A 12 -9.743 -8.870 -11.216 1.00 3.00 H new ATOM 0 HG2 ARG A 12 -11.477 -10.681 -11.240 1.00 54.20 H new ATOM 0 HG3 ARG A 12 -10.967 -11.159 -9.633 1.00 54.20 H new ATOM 0 HD2 ARG A 12 -11.592 -8.262 -9.986 1.00 72.25 H new ATOM 0 HD3 ARG A 12 -12.954 -9.355 -10.125 1.00 72.25 H new ATOM 0 HE ARG A 12 -11.351 -9.962 -7.781 1.00 63.10 H new ATOM 0 HH11 ARG A 12 -13.794 -7.782 -9.098 1.00 12.13 H new ATOM 0 HH12 ARG A 12 -14.466 -7.390 -7.512 1.00 12.13 H new ATOM 0 HH21 ARG A 12 -12.220 -9.456 -5.746 1.00 63.23 H new ATOM 0 HH22 ARG A 12 -13.579 -8.333 -5.622 1.00 63.23 H new ATOM 241 N ARG A 13 -7.982 -9.100 -12.880 1.00 73.23 N ATOM 242 CA ARG A 13 -7.694 -8.568 -14.207 1.00 33.31 C ATOM 243 C ARG A 13 -6.228 -8.162 -14.323 1.00 60.54 C ATOM 244 O ARG A 13 -5.879 -6.997 -14.134 1.00 72.04 O ATOM 245 CB ARG A 13 -8.592 -7.366 -14.504 1.00 14.04 C ATOM 246 CG ARG A 13 -9.668 -7.650 -15.539 1.00 34.32 C ATOM 247 CD ARG A 13 -11.051 -7.691 -14.908 1.00 34.41 C ATOM 248 NE ARG A 13 -11.989 -8.488 -15.695 1.00 42.34 N ATOM 249 CZ ARG A 13 -13.248 -8.709 -15.336 1.00 12.15 C ATOM 250 NH1 ARG A 13 -13.719 -8.196 -14.207 1.00 25.00 N ATOM 251 NH2 ARG A 13 -14.040 -9.444 -16.106 1.00 32.14 N ATOM 0 H ARG A 13 -7.786 -8.454 -12.115 1.00 73.23 H new ATOM 0 HA ARG A 13 -7.895 -9.352 -14.937 1.00 33.31 H new ATOM 0 HB2 ARG A 13 -9.067 -7.041 -13.578 1.00 14.04 H new ATOM 0 HB3 ARG A 13 -7.974 -6.539 -14.853 1.00 14.04 H new ATOM 0 HG2 ARG A 13 -9.642 -6.882 -16.312 1.00 34.32 H new ATOM 0 HG3 ARG A 13 -9.462 -8.602 -16.028 1.00 34.32 H new ATOM 0 HD2 ARG A 13 -10.978 -8.105 -13.902 1.00 34.41 H new ATOM 0 HD3 ARG A 13 -11.434 -6.675 -14.808 1.00 34.41 H new ATOM 0 HE ARG A 13 -11.658 -8.897 -16.569 1.00 42.34 H new ATOM 0 HH11 ARG A 13 -13.114 -7.630 -13.612 1.00 25.00 H new ATOM 0 HH12 ARG A 13 -14.687 -8.367 -13.934 1.00 25.00 H new ATOM 0 HH21 ARG A 13 -13.682 -9.840 -16.975 1.00 32.14 H new ATOM 0 HH22 ARG A 13 -15.007 -9.613 -15.829 1.00 32.14 H new ATOM 265 N ASP A 14 -5.374 -9.132 -14.635 1.00 14.50 N ATOM 266 CA ASP A 14 -3.946 -8.876 -14.777 1.00 42.43 C ATOM 267 C ASP A 14 -3.648 -8.177 -16.100 1.00 51.13 C ATOM 268 O ASP A 14 -2.901 -8.693 -16.931 1.00 44.25 O ATOM 269 CB ASP A 14 -3.160 -10.185 -14.690 1.00 12.15 C ATOM 270 CG ASP A 14 -3.766 -11.282 -15.543 1.00 42.20 C ATOM 271 OD1 ASP A 14 -3.581 -11.244 -16.778 1.00 11.52 O ATOM 272 OD2 ASP A 14 -4.424 -12.179 -14.976 1.00 43.03 O ATOM 0 H ASP A 14 -5.647 -10.102 -14.794 1.00 14.50 H new ATOM 0 HA ASP A 14 -3.637 -8.221 -13.962 1.00 42.43 H new ATOM 0 HB2 ASP A 14 -2.132 -10.010 -15.006 1.00 12.15 H new ATOM 0 HB3 ASP A 14 -3.123 -10.515 -13.652 1.00 12.15 H new ATOM 277 N ARG A 15 -4.239 -7.001 -16.289 1.00 25.31 N ATOM 278 CA ARG A 15 -4.038 -6.233 -17.512 1.00 33.23 C ATOM 279 C ARG A 15 -2.676 -5.545 -17.505 1.00 33.22 C ATOM 280 O ARG A 15 -2.104 -5.267 -18.559 1.00 63.44 O ATOM 281 CB ARG A 15 -5.147 -5.191 -17.672 1.00 70.52 C ATOM 282 CG ARG A 15 -5.184 -4.164 -16.553 1.00 2.20 C ATOM 283 CD ARG A 15 -6.610 -3.763 -16.211 1.00 74.13 C ATOM 284 NE ARG A 15 -6.665 -2.493 -15.492 1.00 61.13 N ATOM 285 CZ ARG A 15 -6.430 -1.316 -16.061 1.00 51.11 C ATOM 286 NH1 ARG A 15 -6.127 -1.247 -17.350 1.00 23.40 N ATOM 287 NH2 ARG A 15 -6.499 -0.204 -15.340 1.00 41.14 N ATOM 0 H ARG A 15 -4.860 -6.560 -15.611 1.00 25.31 H new ATOM 0 HA ARG A 15 -4.072 -6.923 -18.355 1.00 33.23 H new ATOM 0 HB2 ARG A 15 -5.014 -4.675 -18.623 1.00 70.52 H new ATOM 0 HB3 ARG A 15 -6.109 -5.701 -17.717 1.00 70.52 H new ATOM 0 HG2 ARG A 15 -4.697 -4.572 -15.667 1.00 2.20 H new ATOM 0 HG3 ARG A 15 -4.618 -3.281 -16.849 1.00 2.20 H new ATOM 0 HD2 ARG A 15 -7.194 -3.686 -17.128 1.00 74.13 H new ATOM 0 HD3 ARG A 15 -7.070 -4.543 -15.604 1.00 74.13 H new ATOM 0 HE ARG A 15 -6.896 -2.511 -14.499 1.00 61.13 H new ATOM 0 HH11 ARG A 15 -6.074 -2.099 -17.908 1.00 23.40 H new ATOM 0 HH12 ARG A 15 -5.947 -0.342 -17.784 1.00 23.40 H new ATOM 0 HH21 ARG A 15 -6.733 -0.253 -14.348 1.00 41.14 H new ATOM 0 HH22 ARG A 15 -6.318 0.700 -15.778 1.00 41.14 H new ATOM 301 N LEU A 16 -2.163 -5.273 -16.310 1.00 53.51 N ATOM 302 CA LEU A 16 -0.868 -4.616 -16.165 1.00 75.42 C ATOM 303 C LEU A 16 0.271 -5.613 -16.351 1.00 70.21 C ATOM 304 O LEU A 16 1.396 -5.231 -16.670 1.00 42.35 O ATOM 305 CB LEU A 16 -0.762 -3.953 -14.791 1.00 42.10 C ATOM 306 CG LEU A 16 -0.310 -4.856 -13.643 1.00 30.11 C ATOM 307 CD1 LEU A 16 -0.039 -4.034 -12.392 1.00 64.33 C ATOM 308 CD2 LEU A 16 -1.355 -5.927 -13.363 1.00 41.45 C ATOM 0 H LEU A 16 -2.623 -5.497 -15.428 1.00 53.51 H new ATOM 0 HA LEU A 16 -0.787 -3.851 -16.937 1.00 75.42 H new ATOM 0 HB2 LEU A 16 -0.066 -3.118 -14.866 1.00 42.10 H new ATOM 0 HB3 LEU A 16 -1.735 -3.534 -14.536 1.00 42.10 H new ATOM 0 HG LEU A 16 0.617 -5.349 -13.937 1.00 30.11 H new ATOM 0 HD11 LEU A 16 0.282 -4.694 -11.586 1.00 64.33 H new ATOM 0 HD12 LEU A 16 0.745 -3.305 -12.598 1.00 64.33 H new ATOM 0 HD13 LEU A 16 -0.949 -3.513 -12.095 1.00 64.33 H new ATOM 0 HD21 LEU A 16 -1.016 -6.560 -12.543 1.00 41.45 H new ATOM 0 HD22 LEU A 16 -2.298 -5.453 -13.090 1.00 41.45 H new ATOM 0 HD23 LEU A 16 -1.500 -6.536 -14.255 1.00 41.45 H new ATOM 320 N GLN A 17 -0.030 -6.892 -16.151 1.00 20.22 N ATOM 321 CA GLN A 17 0.969 -7.944 -16.298 1.00 44.31 C ATOM 322 C GLN A 17 1.650 -7.861 -17.661 1.00 34.34 C ATOM 323 O GLN A 17 2.827 -8.195 -17.799 1.00 14.33 O ATOM 324 CB GLN A 17 0.324 -9.319 -16.120 1.00 15.24 C ATOM 325 CG GLN A 17 1.248 -10.475 -16.466 1.00 2.23 C ATOM 326 CD GLN A 17 0.699 -11.815 -16.019 1.00 21.32 C ATOM 327 OE1 GLN A 17 -0.263 -12.327 -16.591 1.00 55.04 O ATOM 328 NE2 GLN A 17 1.310 -12.392 -14.991 1.00 31.44 N ATOM 0 H GLN A 17 -0.957 -7.225 -15.887 1.00 20.22 H new ATOM 0 HA GLN A 17 1.724 -7.803 -15.525 1.00 44.31 H new ATOM 0 HB2 GLN A 17 -0.005 -9.425 -15.086 1.00 15.24 H new ATOM 0 HB3 GLN A 17 -0.566 -9.377 -16.746 1.00 15.24 H new ATOM 0 HG2 GLN A 17 1.411 -10.495 -17.544 1.00 2.23 H new ATOM 0 HG3 GLN A 17 2.219 -10.311 -16.000 1.00 2.23 H new ATOM 0 HE21 GLN A 17 2.104 -11.932 -14.546 1.00 31.44 H new ATOM 0 HE22 GLN A 17 0.985 -13.295 -14.646 1.00 31.44 H new ATOM 337 N ARG A 18 0.901 -7.416 -18.664 1.00 40.42 N ATOM 338 CA ARG A 18 1.432 -7.291 -20.016 1.00 74.04 C ATOM 339 C ARG A 18 2.168 -5.966 -20.191 1.00 64.34 C ATOM 340 O ARG A 18 3.047 -5.842 -21.044 1.00 73.44 O ATOM 341 CB ARG A 18 0.302 -7.398 -21.042 1.00 51.03 C ATOM 342 CG ARG A 18 -0.635 -8.570 -20.797 1.00 2.41 C ATOM 343 CD ARG A 18 0.061 -9.900 -21.040 1.00 41.41 C ATOM 344 NE ARG A 18 -0.829 -10.878 -21.660 1.00 1.23 N ATOM 345 CZ ARG A 18 -0.544 -12.171 -21.760 1.00 24.32 C ATOM 346 NH1 ARG A 18 0.601 -12.640 -21.283 1.00 45.31 N ATOM 347 NH2 ARG A 18 -1.405 -12.999 -22.337 1.00 61.22 N ATOM 0 H ARG A 18 -0.075 -7.136 -18.566 1.00 40.42 H new ATOM 0 HA ARG A 18 2.140 -8.104 -20.178 1.00 74.04 H new ATOM 0 HB2 ARG A 18 -0.276 -6.474 -21.031 1.00 51.03 H new ATOM 0 HB3 ARG A 18 0.735 -7.492 -22.038 1.00 51.03 H new ATOM 0 HG2 ARG A 18 -1.005 -8.534 -19.772 1.00 2.41 H new ATOM 0 HG3 ARG A 18 -1.502 -8.487 -21.452 1.00 2.41 H new ATOM 0 HD2 ARG A 18 0.929 -9.743 -21.680 1.00 41.41 H new ATOM 0 HD3 ARG A 18 0.430 -10.294 -20.093 1.00 41.41 H new ATOM 0 HE ARG A 18 -1.718 -10.550 -22.037 1.00 1.23 H new ATOM 0 HH11 ARG A 18 1.265 -12.007 -20.838 1.00 45.31 H new ATOM 0 HH12 ARG A 18 0.817 -13.634 -21.361 1.00 45.31 H new ATOM 0 HH21 ARG A 18 -2.287 -12.643 -22.705 1.00 61.22 H new ATOM 0 HH22 ARG A 18 -1.185 -13.992 -22.413 1.00 61.22 H new ATOM 361 N GLN A 19 1.803 -4.980 -19.378 1.00 64.25 N ATOM 362 CA GLN A 19 2.429 -3.665 -19.445 1.00 1.10 C ATOM 363 C GLN A 19 3.773 -3.664 -18.725 1.00 24.54 C ATOM 364 O GLN A 19 4.802 -3.327 -19.310 1.00 11.54 O ATOM 365 CB GLN A 19 1.509 -2.607 -18.833 1.00 32.41 C ATOM 366 CG GLN A 19 1.438 -1.321 -19.640 1.00 60.54 C ATOM 367 CD GLN A 19 0.909 -0.153 -18.832 1.00 70.12 C ATOM 368 OE1 GLN A 19 1.436 0.169 -17.767 1.00 0.10 O ATOM 369 NE2 GLN A 19 -0.139 0.489 -19.335 1.00 43.14 N ATOM 0 H GLN A 19 1.078 -5.067 -18.666 1.00 64.25 H new ATOM 0 HA GLN A 19 2.600 -3.425 -20.495 1.00 1.10 H new ATOM 0 HB2 GLN A 19 0.506 -3.022 -18.737 1.00 32.41 H new ATOM 0 HB3 GLN A 19 1.855 -2.375 -17.826 1.00 32.41 H new ATOM 0 HG2 GLN A 19 2.432 -1.077 -20.016 1.00 60.54 H new ATOM 0 HG3 GLN A 19 0.798 -1.477 -20.508 1.00 60.54 H new ATOM 0 HE21 GLN A 19 -0.544 0.188 -20.221 1.00 43.14 H new ATOM 0 HE22 GLN A 19 -0.539 1.283 -18.835 1.00 43.14 H new ATOM 378 N ALA A 20 3.757 -4.045 -17.451 1.00 71.13 N ATOM 379 CA ALA A 20 4.975 -4.090 -16.652 1.00 33.13 C ATOM 380 C ALA A 20 5.993 -5.052 -17.255 1.00 55.03 C ATOM 381 O ALA A 20 5.798 -5.566 -18.358 1.00 15.24 O ATOM 382 CB ALA A 20 4.651 -4.491 -15.220 1.00 5.21 C ATOM 0 H ALA A 20 2.914 -4.327 -16.951 1.00 71.13 H new ATOM 0 HA ALA A 20 5.415 -3.093 -16.649 1.00 33.13 H new ATOM 0 HB1 ALA A 20 5.569 -4.521 -14.634 1.00 5.21 H new ATOM 0 HB2 ALA A 20 3.966 -3.763 -14.785 1.00 5.21 H new ATOM 0 HB3 ALA A 20 4.185 -5.476 -15.215 1.00 5.21 H new TER 388 ALA A 20