USER MOD reduce.3.24.130724 H: found=0, std=0, add=218, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 219 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 NoAdj-H: A 50 HIS HE2 : A 50 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD NoAdj-H: A 54 HIS HE2 : A 54 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD Set 1.1: A 43 GLN : amide:sc= 0.135 X(o=0.85,f=0.66) USER MOD Set 1.2: A 46 SER OG : rot -119:sc= 0.711 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 CYS SG : rot 38:sc= 0.221 USER MOD Single : A 33 GLN : amide:sc= 0 K(o=0,f=-0.94) USER MOD Single : A 36 MET CE :methyl -176:sc= -0.677 (180deg=-0.714) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 THR OG1 : rot 180:sc= 0.0361 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 53 GLN :FLIP amide:sc= -0.156 F(o=-1,f=-0.16) USER MOD Single : A 55 THR OG1 : rot 180:sc= 0 USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 30 -11.669 3.701 -4.179 1.00 3.38 N ATOM 2 CA LYS A 30 -11.729 2.223 -4.149 1.00 2.96 C ATOM 3 C LYS A 30 -10.771 1.674 -3.097 1.00 2.48 C ATOM 4 O LYS A 30 -9.611 2.084 -3.028 1.00 2.40 O ATOM 5 CB LYS A 30 -11.375 1.629 -5.523 1.00 3.09 C ATOM 6 CG LYS A 30 -9.987 2.009 -6.028 1.00 3.28 C ATOM 7 CD LYS A 30 -9.532 1.109 -7.166 1.00 3.55 C ATOM 8 CE LYS A 30 -8.163 1.523 -7.687 1.00 4.06 C ATOM 9 NZ LYS A 30 -7.610 0.544 -8.659 1.00 4.57 N ATOM 0 HA LYS A 30 -12.749 1.936 -3.895 1.00 2.96 H new ATOM 0 HB2 LYS A 30 -11.444 0.543 -5.466 1.00 3.09 H new ATOM 0 HB3 LYS A 30 -12.117 1.958 -6.251 1.00 3.09 H new ATOM 0 HG2 LYS A 30 -9.995 3.045 -6.366 1.00 3.28 H new ATOM 0 HG3 LYS A 30 -9.272 1.946 -5.207 1.00 3.28 H new ATOM 0 HD2 LYS A 30 -9.495 0.075 -6.822 1.00 3.55 H new ATOM 0 HD3 LYS A 30 -10.259 1.149 -7.977 1.00 3.55 H new ATOM 0 HE2 LYS A 30 -8.238 2.501 -8.162 1.00 4.06 H new ATOM 0 HE3 LYS A 30 -7.474 1.628 -6.849 1.00 4.06 H new ATOM 0 HZ1 LYS A 30 -6.677 0.868 -8.986 1.00 4.57 H new ATOM 0 HZ2 LYS A 30 -7.513 -0.384 -8.200 1.00 4.57 H new ATOM 0 HZ3 LYS A 30 -8.253 0.462 -9.473 1.00 4.57 H new ATOM 23 N PRO A 31 -11.254 0.759 -2.247 1.00 2.31 N ATOM 24 CA PRO A 31 -10.408 0.059 -1.278 1.00 1.94 C ATOM 25 C PRO A 31 -9.402 -0.836 -1.988 1.00 1.54 C ATOM 26 O PRO A 31 -9.780 -1.736 -2.739 1.00 1.63 O ATOM 27 CB PRO A 31 -11.400 -0.780 -0.458 1.00 2.13 C ATOM 28 CG PRO A 31 -12.741 -0.196 -0.751 1.00 2.69 C ATOM 29 CD PRO A 31 -12.657 0.338 -2.149 1.00 2.66 C ATOM 0 HA PRO A 31 -9.823 0.741 -0.660 1.00 1.94 H new ATOM 0 HB2 PRO A 31 -11.357 -1.831 -0.744 1.00 2.13 H new ATOM 0 HB3 PRO A 31 -11.173 -0.730 0.607 1.00 2.13 H new ATOM 0 HG2 PRO A 31 -13.523 -0.951 -0.667 1.00 2.69 H new ATOM 0 HG3 PRO A 31 -12.985 0.596 -0.044 1.00 2.69 H new ATOM 0 HD2 PRO A 31 -12.905 -0.423 -2.889 1.00 2.66 H new ATOM 0 HD3 PRO A 31 -13.342 1.171 -2.307 1.00 2.66 H new ATOM 37 N CYS A 32 -8.127 -0.580 -1.758 1.00 1.28 N ATOM 38 CA CYS A 32 -7.070 -1.261 -2.491 1.00 1.03 C ATOM 39 C CYS A 32 -6.273 -2.185 -1.582 1.00 0.73 C ATOM 40 O CYS A 32 -6.336 -2.077 -0.353 1.00 0.77 O ATOM 41 CB CYS A 32 -6.131 -0.231 -3.124 1.00 1.23 C ATOM 42 SG CYS A 32 -6.963 0.985 -4.168 1.00 2.13 S ATOM 0 H CYS A 32 -7.796 0.095 -1.069 1.00 1.28 H new ATOM 0 HA CYS A 32 -7.535 -1.865 -3.270 1.00 1.03 H new ATOM 0 HB2 CYS A 32 -5.596 0.292 -2.331 1.00 1.23 H new ATOM 0 HB3 CYS A 32 -5.384 -0.755 -3.720 1.00 1.23 H new ATOM 0 HG CYS A 32 -8.102 1.310 -3.632 1.00 2.13 H new ATOM 48 N GLN A 33 -5.538 -3.097 -2.201 1.00 0.59 N ATOM 49 CA GLN A 33 -4.613 -3.966 -1.490 1.00 0.41 C ATOM 50 C GLN A 33 -3.179 -3.611 -1.851 1.00 0.31 C ATOM 51 O GLN A 33 -2.875 -3.348 -3.014 1.00 0.38 O ATOM 52 CB GLN A 33 -4.860 -5.437 -1.844 1.00 0.55 C ATOM 53 CG GLN A 33 -5.988 -6.091 -1.067 1.00 0.81 C ATOM 54 CD GLN A 33 -6.272 -7.507 -1.538 1.00 1.41 C ATOM 55 OE1 GLN A 33 -6.061 -7.840 -2.706 1.00 2.06 O ATOM 56 NE2 GLN A 33 -6.756 -8.348 -0.640 1.00 2.12 N ATOM 0 H GLN A 33 -5.566 -3.255 -3.208 1.00 0.59 H new ATOM 0 HA GLN A 33 -4.776 -3.822 -0.422 1.00 0.41 H new ATOM 0 HB2 GLN A 33 -5.080 -5.509 -2.909 1.00 0.55 H new ATOM 0 HB3 GLN A 33 -3.942 -5.999 -1.669 1.00 0.55 H new ATOM 0 HG2 GLN A 33 -5.733 -6.108 -0.007 1.00 0.81 H new ATOM 0 HG3 GLN A 33 -6.891 -5.490 -1.168 1.00 0.81 H new ATOM 0 HE21 GLN A 33 -6.917 -8.035 0.317 1.00 2.12 H new ATOM 0 HE22 GLN A 33 -6.968 -9.310 -0.904 1.00 2.12 H new ATOM 65 N CYS A 34 -2.310 -3.578 -0.850 1.00 0.22 N ATOM 66 CA CYS A 34 -0.881 -3.482 -1.089 1.00 0.19 C ATOM 67 C CYS A 34 -0.447 -4.745 -1.811 1.00 0.20 C ATOM 68 O CYS A 34 -0.167 -5.746 -1.166 1.00 0.21 O ATOM 69 CB CYS A 34 -0.120 -3.359 0.240 1.00 0.18 C ATOM 70 SG CYS A 34 1.680 -3.208 0.079 1.00 0.30 S ATOM 0 H CYS A 34 -2.572 -3.616 0.135 1.00 0.22 H new ATOM 0 HA CYS A 34 -0.662 -2.598 -1.688 1.00 0.19 H new ATOM 0 HB2 CYS A 34 -0.496 -2.489 0.778 1.00 0.18 H new ATOM 0 HB3 CYS A 34 -0.343 -4.233 0.852 1.00 0.18 H new ATOM 75 N VAL A 35 -0.410 -4.701 -3.138 1.00 0.28 N ATOM 76 CA VAL A 35 -0.111 -5.883 -3.949 1.00 0.33 C ATOM 77 C VAL A 35 1.214 -6.539 -3.531 1.00 0.28 C ATOM 78 O VAL A 35 1.484 -7.695 -3.857 1.00 0.37 O ATOM 79 CB VAL A 35 -0.076 -5.524 -5.454 1.00 0.48 C ATOM 80 CG1 VAL A 35 1.127 -4.650 -5.780 1.00 1.36 C ATOM 81 CG2 VAL A 35 -0.092 -6.780 -6.315 1.00 1.55 C ATOM 0 H VAL A 35 -0.584 -3.855 -3.681 1.00 0.28 H new ATOM 0 HA VAL A 35 -0.911 -6.603 -3.777 1.00 0.33 H new ATOM 0 HB VAL A 35 -0.975 -4.951 -5.683 1.00 0.48 H new ATOM 0 HG11 VAL A 35 1.127 -4.413 -6.844 1.00 1.36 H new ATOM 0 HG12 VAL A 35 1.073 -3.727 -5.202 1.00 1.36 H new ATOM 0 HG13 VAL A 35 2.043 -5.183 -5.527 1.00 1.36 H new ATOM 0 HG21 VAL A 35 -0.067 -6.500 -7.368 1.00 1.55 H new ATOM 0 HG22 VAL A 35 0.779 -7.392 -6.082 1.00 1.55 H new ATOM 0 HG23 VAL A 35 -1.000 -7.348 -6.113 1.00 1.55 H new ATOM 91 N MET A 36 2.018 -5.802 -2.780 1.00 0.24 N ATOM 92 CA MET A 36 3.290 -6.302 -2.300 1.00 0.27 C ATOM 93 C MET A 36 3.115 -7.245 -1.101 1.00 0.24 C ATOM 94 O MET A 36 3.705 -8.322 -1.077 1.00 0.34 O ATOM 95 CB MET A 36 4.206 -5.138 -1.925 1.00 0.34 C ATOM 96 CG MET A 36 4.527 -4.210 -3.087 1.00 0.86 C ATOM 97 SD MET A 36 5.350 -5.055 -4.450 1.00 1.19 S ATOM 98 CE MET A 36 6.854 -5.610 -3.656 1.00 2.01 C ATOM 0 H MET A 36 1.806 -4.847 -2.490 1.00 0.24 H new ATOM 0 HA MET A 36 3.746 -6.875 -3.108 1.00 0.27 H new ATOM 0 HB2 MET A 36 3.736 -4.560 -1.130 1.00 0.34 H new ATOM 0 HB3 MET A 36 5.137 -5.536 -1.522 1.00 0.34 H new ATOM 0 HG2 MET A 36 3.604 -3.758 -3.450 1.00 0.86 H new ATOM 0 HG3 MET A 36 5.162 -3.398 -2.733 1.00 0.86 H new ATOM 0 HE1 MET A 36 7.499 -6.089 -4.393 1.00 2.01 H new ATOM 0 HE2 MET A 36 7.372 -4.756 -3.220 1.00 2.01 H new ATOM 0 HE3 MET A 36 6.608 -6.324 -2.870 1.00 2.01 H new ATOM 108 N CYS A 37 2.321 -6.849 -0.096 1.00 0.16 N ATOM 109 CA CYS A 37 2.206 -7.672 1.114 1.00 0.17 C ATOM 110 C CYS A 37 0.758 -8.094 1.420 1.00 0.18 C ATOM 111 O CYS A 37 0.523 -8.903 2.316 1.00 0.36 O ATOM 112 CB CYS A 37 2.827 -6.952 2.311 1.00 0.21 C ATOM 113 SG CYS A 37 1.873 -5.550 2.923 1.00 0.23 S ATOM 0 H CYS A 37 1.766 -5.993 -0.094 1.00 0.16 H new ATOM 0 HA CYS A 37 2.760 -8.591 0.923 1.00 0.17 H new ATOM 0 HB2 CYS A 37 2.956 -7.669 3.122 1.00 0.21 H new ATOM 0 HB3 CYS A 37 3.822 -6.604 2.033 1.00 0.21 H new ATOM 118 N GLY A 38 -0.207 -7.529 0.698 1.00 0.14 N ATOM 119 CA GLY A 38 -1.591 -7.971 0.811 1.00 0.22 C ATOM 120 C GLY A 38 -2.460 -7.119 1.727 1.00 0.27 C ATOM 121 O GLY A 38 -3.663 -7.363 1.824 1.00 0.42 O ATOM 0 H GLY A 38 -0.056 -6.770 0.034 1.00 0.14 H new ATOM 0 HA2 GLY A 38 -2.037 -7.981 -0.184 1.00 0.22 H new ATOM 0 HA3 GLY A 38 -1.601 -8.998 1.176 1.00 0.22 H new ATOM 125 N LYS A 39 -1.876 -6.135 2.403 1.00 0.25 N ATOM 126 CA LYS A 39 -2.644 -5.283 3.313 1.00 0.33 C ATOM 127 C LYS A 39 -3.696 -4.490 2.551 1.00 0.21 C ATOM 128 O LYS A 39 -3.378 -3.806 1.580 1.00 0.25 O ATOM 129 CB LYS A 39 -1.728 -4.316 4.064 1.00 0.53 C ATOM 130 CG LYS A 39 -0.629 -4.999 4.859 1.00 1.04 C ATOM 131 CD LYS A 39 -1.176 -6.079 5.773 1.00 1.29 C ATOM 132 CE LYS A 39 -0.072 -6.698 6.615 1.00 1.88 C ATOM 133 NZ LYS A 39 -0.557 -7.842 7.427 1.00 2.21 N ATOM 0 H LYS A 39 -0.884 -5.907 2.342 1.00 0.25 H new ATOM 0 HA LYS A 39 -3.138 -5.935 4.033 1.00 0.33 H new ATOM 0 HB2 LYS A 39 -1.273 -3.632 3.348 1.00 0.53 H new ATOM 0 HB3 LYS A 39 -2.331 -3.712 4.742 1.00 0.53 H new ATOM 0 HG2 LYS A 39 0.096 -5.437 4.173 1.00 1.04 H new ATOM 0 HG3 LYS A 39 -0.097 -4.256 5.453 1.00 1.04 H new ATOM 0 HD2 LYS A 39 -1.940 -5.655 6.425 1.00 1.29 H new ATOM 0 HD3 LYS A 39 -1.660 -6.853 5.177 1.00 1.29 H new ATOM 0 HE2 LYS A 39 0.734 -7.034 5.963 1.00 1.88 H new ATOM 0 HE3 LYS A 39 0.348 -5.939 7.275 1.00 1.88 H new ATOM 0 HZ1 LYS A 39 0.231 -8.231 7.984 1.00 2.21 H new ATOM 0 HZ2 LYS A 39 -1.308 -7.518 8.069 1.00 2.21 H new ATOM 0 HZ3 LYS A 39 -0.934 -8.579 6.798 1.00 2.21 H new ATOM 147 N ALA A 40 -4.941 -4.583 2.991 1.00 0.25 N ATOM 148 CA ALA A 40 -6.037 -3.887 2.336 1.00 0.28 C ATOM 149 C ALA A 40 -6.460 -2.662 3.136 1.00 0.26 C ATOM 150 O ALA A 40 -6.635 -2.735 4.354 1.00 0.48 O ATOM 151 CB ALA A 40 -7.217 -4.825 2.149 1.00 0.49 C ATOM 0 H ALA A 40 -5.218 -5.136 3.802 1.00 0.25 H new ATOM 0 HA ALA A 40 -5.692 -3.552 1.358 1.00 0.28 H new ATOM 0 HB1 ALA A 40 -8.031 -4.292 1.658 1.00 0.49 H new ATOM 0 HB2 ALA A 40 -6.914 -5.672 1.534 1.00 0.49 H new ATOM 0 HB3 ALA A 40 -7.554 -5.185 3.121 1.00 0.49 H new ATOM 157 N PHE A 41 -6.628 -1.542 2.446 1.00 0.28 N ATOM 158 CA PHE A 41 -7.049 -0.301 3.082 1.00 0.34 C ATOM 159 C PHE A 41 -8.209 0.320 2.319 1.00 0.42 C ATOM 160 O PHE A 41 -8.212 0.361 1.086 1.00 0.52 O ATOM 161 CB PHE A 41 -5.883 0.694 3.159 1.00 0.40 C ATOM 162 CG PHE A 41 -4.776 0.259 4.075 1.00 0.36 C ATOM 163 CD1 PHE A 41 -4.967 0.220 5.444 1.00 0.54 C ATOM 164 CD2 PHE A 41 -3.540 -0.092 3.564 1.00 0.32 C ATOM 165 CE1 PHE A 41 -3.949 -0.170 6.288 1.00 0.61 C ATOM 166 CE2 PHE A 41 -2.517 -0.486 4.402 1.00 0.36 C ATOM 167 CZ PHE A 41 -2.741 -0.569 5.770 1.00 0.48 C ATOM 0 H PHE A 41 -6.478 -1.468 1.440 1.00 0.28 H new ATOM 0 HA PHE A 41 -7.375 -0.535 4.095 1.00 0.34 H new ATOM 0 HB2 PHE A 41 -5.477 0.842 2.158 1.00 0.40 H new ATOM 0 HB3 PHE A 41 -6.262 1.659 3.495 1.00 0.40 H new ATOM 0 HD1 PHE A 41 -5.925 0.498 5.857 1.00 0.54 H new ATOM 0 HD2 PHE A 41 -3.374 -0.057 2.497 1.00 0.32 H new ATOM 0 HE1 PHE A 41 -4.101 -0.162 7.357 1.00 0.61 H new ATOM 0 HE2 PHE A 41 -1.546 -0.729 3.996 1.00 0.36 H new ATOM 0 HZ PHE A 41 -1.969 -0.946 6.424 1.00 0.48 H new ATOM 177 N THR A 42 -9.195 0.795 3.071 1.00 0.50 N ATOM 178 CA THR A 42 -10.376 1.421 2.502 1.00 0.60 C ATOM 179 C THR A 42 -10.023 2.708 1.769 1.00 0.49 C ATOM 180 O THR A 42 -10.675 3.077 0.789 1.00 0.57 O ATOM 181 CB THR A 42 -11.399 1.723 3.610 1.00 0.79 C ATOM 182 OG1 THR A 42 -10.711 2.184 4.780 1.00 1.26 O ATOM 183 CG2 THR A 42 -12.220 0.490 3.951 1.00 1.72 C ATOM 0 H THR A 42 -9.196 0.756 4.090 1.00 0.50 H new ATOM 0 HA THR A 42 -10.809 0.725 1.783 1.00 0.60 H new ATOM 0 HB THR A 42 -12.080 2.495 3.250 1.00 0.79 H new ATOM 0 HG1 THR A 42 -11.362 2.379 5.487 1.00 1.26 H new ATOM 0 HG21 THR A 42 -12.934 0.734 4.737 1.00 1.72 H new ATOM 0 HG22 THR A 42 -12.757 0.154 3.064 1.00 1.72 H new ATOM 0 HG23 THR A 42 -11.558 -0.304 4.297 1.00 1.72 H new ATOM 191 N GLN A 43 -8.991 3.387 2.251 1.00 0.40 N ATOM 192 CA GLN A 43 -8.494 4.586 1.603 1.00 0.35 C ATOM 193 C GLN A 43 -7.333 4.232 0.682 1.00 0.27 C ATOM 194 O GLN A 43 -6.298 3.730 1.131 1.00 0.22 O ATOM 195 CB GLN A 43 -8.047 5.610 2.648 1.00 0.42 C ATOM 196 CG GLN A 43 -9.152 6.010 3.612 1.00 1.19 C ATOM 197 CD GLN A 43 -8.716 7.061 4.618 1.00 1.72 C ATOM 198 OE1 GLN A 43 -9.521 7.869 5.071 1.00 2.23 O ATOM 199 NE2 GLN A 43 -7.444 7.061 4.979 1.00 2.49 N ATOM 0 H GLN A 43 -8.481 3.123 3.094 1.00 0.40 H new ATOM 0 HA GLN A 43 -9.297 5.025 1.011 1.00 0.35 H new ATOM 0 HB2 GLN A 43 -7.212 5.199 3.215 1.00 0.42 H new ATOM 0 HB3 GLN A 43 -7.679 6.501 2.139 1.00 0.42 H new ATOM 0 HG2 GLN A 43 -10.001 6.390 3.044 1.00 1.19 H new ATOM 0 HG3 GLN A 43 -9.497 5.125 4.147 1.00 1.19 H new ATOM 0 HE21 GLN A 43 -6.801 6.375 4.583 1.00 2.49 H new ATOM 0 HE22 GLN A 43 -7.105 7.747 5.654 1.00 2.49 H new ATOM 208 N ALA A 44 -7.517 4.511 -0.600 1.00 0.33 N ATOM 209 CA ALA A 44 -6.538 4.170 -1.624 1.00 0.33 C ATOM 210 C ALA A 44 -5.223 4.895 -1.399 1.00 0.22 C ATOM 211 O ALA A 44 -4.163 4.347 -1.659 1.00 0.21 O ATOM 212 CB ALA A 44 -7.095 4.490 -3.003 1.00 0.50 C ATOM 0 H ALA A 44 -8.348 4.980 -0.960 1.00 0.33 H new ATOM 0 HA ALA A 44 -6.338 3.100 -1.560 1.00 0.33 H new ATOM 0 HB1 ALA A 44 -6.357 4.232 -3.762 1.00 0.50 H new ATOM 0 HB2 ALA A 44 -8.005 3.914 -3.171 1.00 0.50 H new ATOM 0 HB3 ALA A 44 -7.323 5.554 -3.065 1.00 0.50 H new ATOM 218 N SER A 45 -5.285 6.114 -0.891 1.00 0.25 N ATOM 219 CA SER A 45 -4.081 6.909 -0.732 1.00 0.26 C ATOM 220 C SER A 45 -3.253 6.427 0.453 1.00 0.22 C ATOM 221 O SER A 45 -2.022 6.443 0.399 1.00 0.28 O ATOM 222 CB SER A 45 -4.428 8.397 -0.588 1.00 0.43 C ATOM 223 OG SER A 45 -3.266 9.195 -0.435 1.00 1.29 O ATOM 0 H SER A 45 -6.145 6.570 -0.585 1.00 0.25 H new ATOM 0 HA SER A 45 -3.477 6.784 -1.631 1.00 0.26 H new ATOM 0 HB2 SER A 45 -4.983 8.728 -1.466 1.00 0.43 H new ATOM 0 HB3 SER A 45 -5.081 8.536 0.273 1.00 0.43 H new ATOM 0 HG SER A 45 -3.525 10.136 -0.348 1.00 1.29 H new ATOM 229 N SER A 46 -3.920 5.988 1.509 1.00 0.23 N ATOM 230 CA SER A 46 -3.226 5.393 2.639 1.00 0.29 C ATOM 231 C SER A 46 -2.511 4.139 2.169 1.00 0.24 C ATOM 232 O SER A 46 -1.381 3.850 2.570 1.00 0.33 O ATOM 233 CB SER A 46 -4.223 5.063 3.745 1.00 0.37 C ATOM 234 OG SER A 46 -5.057 6.177 4.002 1.00 1.13 O ATOM 0 H SER A 46 -4.934 6.032 1.607 1.00 0.23 H new ATOM 0 HA SER A 46 -2.494 6.094 3.040 1.00 0.29 H new ATOM 0 HB2 SER A 46 -4.829 4.206 3.453 1.00 0.37 H new ATOM 0 HB3 SER A 46 -3.690 4.782 4.653 1.00 0.37 H new ATOM 0 HG SER A 46 -4.940 6.466 4.931 1.00 1.13 H new ATOM 240 N LEU A 47 -3.190 3.423 1.284 1.00 0.16 N ATOM 241 CA LEU A 47 -2.638 2.256 0.624 1.00 0.23 C ATOM 242 C LEU A 47 -1.364 2.632 -0.121 1.00 0.21 C ATOM 243 O LEU A 47 -0.319 2.032 0.086 1.00 0.20 O ATOM 244 CB LEU A 47 -3.675 1.717 -0.363 1.00 0.30 C ATOM 245 CG LEU A 47 -3.477 0.272 -0.858 1.00 0.50 C ATOM 246 CD1 LEU A 47 -2.191 0.092 -1.656 1.00 1.23 C ATOM 247 CD2 LEU A 47 -3.500 -0.688 0.317 1.00 0.94 C ATOM 0 H LEU A 47 -4.146 3.640 1.004 1.00 0.16 H new ATOM 0 HA LEU A 47 -2.396 1.494 1.364 1.00 0.23 H new ATOM 0 HB2 LEU A 47 -4.657 1.784 0.105 1.00 0.30 H new ATOM 0 HB3 LEU A 47 -3.691 2.375 -1.232 1.00 0.30 H new ATOM 0 HG LEU A 47 -4.303 0.051 -1.533 1.00 0.50 H new ATOM 0 HD11 LEU A 47 -2.105 -0.946 -1.979 1.00 1.23 H new ATOM 0 HD12 LEU A 47 -2.211 0.743 -2.530 1.00 1.23 H new ATOM 0 HD13 LEU A 47 -1.336 0.350 -1.031 1.00 1.23 H new ATOM 0 HD21 LEU A 47 -3.359 -1.707 -0.043 1.00 0.94 H new ATOM 0 HD22 LEU A 47 -2.698 -0.434 1.010 1.00 0.94 H new ATOM 0 HD23 LEU A 47 -4.459 -0.613 0.829 1.00 0.94 H new ATOM 259 N ILE A 48 -1.480 3.622 -1.000 1.00 0.24 N ATOM 260 CA ILE A 48 -0.350 4.083 -1.803 1.00 0.26 C ATOM 261 C ILE A 48 0.841 4.444 -0.921 1.00 0.24 C ATOM 262 O ILE A 48 1.975 4.087 -1.227 1.00 0.24 O ATOM 263 CB ILE A 48 -0.720 5.304 -2.673 1.00 0.32 C ATOM 264 CG1 ILE A 48 -2.011 5.041 -3.455 1.00 0.35 C ATOM 265 CG2 ILE A 48 0.417 5.644 -3.627 1.00 0.39 C ATOM 266 CD1 ILE A 48 -1.973 3.809 -4.337 1.00 0.89 C ATOM 0 H ILE A 48 -2.350 4.124 -1.176 1.00 0.24 H new ATOM 0 HA ILE A 48 -0.080 3.256 -2.459 1.00 0.26 H new ATOM 0 HB ILE A 48 -0.885 6.155 -2.012 1.00 0.32 H new ATOM 0 HG12 ILE A 48 -2.835 4.941 -2.748 1.00 0.35 H new ATOM 0 HG13 ILE A 48 -2.228 5.910 -4.076 1.00 0.35 H new ATOM 0 HG21 ILE A 48 0.139 6.507 -4.232 1.00 0.39 H new ATOM 0 HG22 ILE A 48 1.315 5.877 -3.055 1.00 0.39 H new ATOM 0 HG23 ILE A 48 0.613 4.792 -4.278 1.00 0.39 H new ATOM 0 HD11 ILE A 48 -2.927 3.701 -4.852 1.00 0.89 H new ATOM 0 HD12 ILE A 48 -1.174 3.912 -5.071 1.00 0.89 H new ATOM 0 HD13 ILE A 48 -1.790 2.927 -3.723 1.00 0.89 H new ATOM 278 N ALA A 49 0.579 5.141 0.179 1.00 0.26 N ATOM 279 CA ALA A 49 1.640 5.499 1.110 1.00 0.29 C ATOM 280 C ALA A 49 2.305 4.240 1.648 1.00 0.23 C ATOM 281 O ALA A 49 3.529 4.116 1.649 1.00 0.24 O ATOM 282 CB ALA A 49 1.088 6.336 2.250 1.00 0.36 C ATOM 0 H ALA A 49 -0.350 5.466 0.445 1.00 0.26 H new ATOM 0 HA ALA A 49 2.386 6.093 0.581 1.00 0.29 H new ATOM 0 HB1 ALA A 49 1.895 6.594 2.936 1.00 0.36 H new ATOM 0 HB2 ALA A 49 0.646 7.248 1.850 1.00 0.36 H new ATOM 0 HB3 ALA A 49 0.327 5.767 2.784 1.00 0.36 H new ATOM 288 N HIS A 50 1.470 3.306 2.070 1.00 0.20 N ATOM 289 CA HIS A 50 1.917 2.019 2.576 1.00 0.17 C ATOM 290 C HIS A 50 2.708 1.253 1.509 1.00 0.13 C ATOM 291 O HIS A 50 3.805 0.769 1.770 1.00 0.15 O ATOM 292 CB HIS A 50 0.688 1.219 3.034 1.00 0.19 C ATOM 293 CG HIS A 50 0.953 -0.213 3.383 1.00 0.23 C ATOM 294 ND1 HIS A 50 0.978 -0.706 4.668 1.00 0.34 N ATOM 295 CD2 HIS A 50 1.180 -1.274 2.573 1.00 0.25 C ATOM 296 CE1 HIS A 50 1.219 -2.019 4.601 1.00 0.37 C ATOM 297 NE2 HIS A 50 1.351 -2.419 3.343 1.00 0.32 N ATOM 0 H HIS A 50 0.456 3.420 2.071 1.00 0.20 H new ATOM 0 HA HIS A 50 2.588 2.172 3.422 1.00 0.17 H new ATOM 0 HB2 HIS A 50 0.256 1.714 3.903 1.00 0.19 H new ATOM 0 HB3 HIS A 50 -0.062 1.251 2.243 1.00 0.19 H new ATOM 0 HD1 HIS A 50 0.837 -0.165 5.521 1.00 0.34 H new ATOM 0 HD2 HIS A 50 1.222 -1.237 1.494 1.00 0.25 H new ATOM 0 HE1 HIS A 50 1.296 -2.670 5.459 1.00 0.37 H new ATOM 305 N VAL A 51 2.156 1.155 0.307 1.00 0.13 N ATOM 306 CA VAL A 51 2.768 0.360 -0.751 1.00 0.14 C ATOM 307 C VAL A 51 4.104 0.967 -1.184 1.00 0.15 C ATOM 308 O VAL A 51 5.009 0.252 -1.623 1.00 0.17 O ATOM 309 CB VAL A 51 1.823 0.193 -1.970 1.00 0.18 C ATOM 310 CG1 VAL A 51 1.840 1.415 -2.879 1.00 0.20 C ATOM 311 CG2 VAL A 51 2.158 -1.074 -2.749 1.00 0.20 C ATOM 0 H VAL A 51 1.286 1.616 0.040 1.00 0.13 H new ATOM 0 HA VAL A 51 2.953 -0.633 -0.342 1.00 0.14 H new ATOM 0 HB VAL A 51 0.809 0.098 -1.581 1.00 0.18 H new ATOM 0 HG11 VAL A 51 1.164 1.253 -3.719 1.00 0.20 H new ATOM 0 HG12 VAL A 51 1.517 2.291 -2.317 1.00 0.20 H new ATOM 0 HG13 VAL A 51 2.851 1.576 -3.253 1.00 0.20 H new ATOM 0 HG21 VAL A 51 1.482 -1.168 -3.599 1.00 0.20 H new ATOM 0 HG22 VAL A 51 3.186 -1.019 -3.108 1.00 0.20 H new ATOM 0 HG23 VAL A 51 2.046 -1.941 -2.098 1.00 0.20 H new ATOM 321 N ARG A 52 4.224 2.287 -1.032 1.00 0.16 N ATOM 322 CA ARG A 52 5.441 3.003 -1.394 1.00 0.20 C ATOM 323 C ARG A 52 6.635 2.517 -0.568 1.00 0.18 C ATOM 324 O ARG A 52 7.779 2.625 -1.001 1.00 0.24 O ATOM 325 CB ARG A 52 5.248 4.511 -1.204 1.00 0.29 C ATOM 326 CG ARG A 52 6.486 5.332 -1.517 1.00 0.63 C ATOM 327 CD ARG A 52 6.229 6.821 -1.362 1.00 1.32 C ATOM 328 NE ARG A 52 7.460 7.599 -1.501 1.00 2.19 N ATOM 329 CZ ARG A 52 7.593 8.864 -1.104 1.00 3.12 C ATOM 330 NH1 ARG A 52 6.550 9.521 -0.610 1.00 3.46 N ATOM 331 NH2 ARG A 52 8.762 9.479 -1.222 1.00 4.10 N ATOM 0 H ARG A 52 3.485 2.882 -0.658 1.00 0.16 H new ATOM 0 HA ARG A 52 5.650 2.801 -2.445 1.00 0.20 H new ATOM 0 HB2 ARG A 52 4.430 4.846 -1.842 1.00 0.29 H new ATOM 0 HB3 ARG A 52 4.948 4.702 -0.174 1.00 0.29 H new ATOM 0 HG2 ARG A 52 7.298 5.032 -0.854 1.00 0.63 H new ATOM 0 HG3 ARG A 52 6.812 5.124 -2.536 1.00 0.63 H new ATOM 0 HD2 ARG A 52 5.507 7.146 -2.111 1.00 1.32 H new ATOM 0 HD3 ARG A 52 5.785 7.014 -0.386 1.00 1.32 H new ATOM 0 HE ARG A 52 8.267 7.145 -1.929 1.00 2.19 H new ATOM 0 HH11 ARG A 52 5.645 9.057 -0.534 1.00 3.46 H new ATOM 0 HH12 ARG A 52 6.654 10.489 -0.307 1.00 3.46 H new ATOM 0 HH21 ARG A 52 9.561 8.984 -1.617 1.00 4.10 H new ATOM 0 HH22 ARG A 52 8.862 10.447 -0.918 1.00 4.10 H new ATOM 345 N GLN A 53 6.363 1.965 0.610 1.00 0.18 N ATOM 346 CA GLN A 53 7.412 1.455 1.476 1.00 0.24 C ATOM 347 C GLN A 53 8.174 0.326 0.799 1.00 0.29 C ATOM 348 O GLN A 53 9.399 0.249 0.885 1.00 0.40 O ATOM 349 CB GLN A 53 6.817 0.961 2.785 1.00 0.33 C ATOM 350 CG GLN A 53 6.201 2.062 3.622 1.00 0.81 C ATOM 351 CD GLN A 53 7.190 3.153 3.998 1.00 1.20 C ATOM 352 OE1 GLN A 53 8.455 2.789 4.175 1.00 1.70 O flip ATOM 353 NE2 GLN A 53 6.816 4.316 4.143 1.00 1.91 N flip ATOM 0 H GLN A 53 5.420 1.861 0.985 1.00 0.18 H new ATOM 0 HA GLN A 53 8.108 2.269 1.681 1.00 0.24 H new ATOM 0 HB2 GLN A 53 6.056 0.211 2.569 1.00 0.33 H new ATOM 0 HB3 GLN A 53 7.596 0.467 3.365 1.00 0.33 H new ATOM 0 HG2 GLN A 53 5.371 2.506 3.072 1.00 0.81 H new ATOM 0 HG3 GLN A 53 5.785 1.629 4.531 1.00 0.81 H new ATOM 0 HE21 GLN A 53 5.836 4.558 3.998 1.00 1.91 H new ATOM 0 HE22 GLN A 53 7.486 5.038 4.408 1.00 1.91 H new ATOM 362 N HIS A 54 7.445 -0.538 0.108 1.00 0.29 N ATOM 363 CA HIS A 54 8.052 -1.670 -0.585 1.00 0.40 C ATOM 364 C HIS A 54 8.777 -1.190 -1.837 1.00 0.49 C ATOM 365 O HIS A 54 9.607 -1.899 -2.404 1.00 0.63 O ATOM 366 CB HIS A 54 6.997 -2.710 -0.977 1.00 0.42 C ATOM 367 CG HIS A 54 6.180 -3.243 0.166 1.00 0.39 C ATOM 368 ND1 HIS A 54 6.265 -4.534 0.641 1.00 0.43 N ATOM 369 CD2 HIS A 54 5.200 -2.647 0.886 1.00 0.36 C ATOM 370 CE1 HIS A 54 5.342 -4.676 1.610 1.00 0.41 C ATOM 371 NE2 HIS A 54 4.672 -3.558 1.794 1.00 0.37 N ATOM 0 H HIS A 54 6.431 -0.479 0.011 1.00 0.29 H new ATOM 0 HA HIS A 54 8.764 -2.136 0.097 1.00 0.40 H new ATOM 0 HB2 HIS A 54 6.324 -2.265 -1.710 1.00 0.42 H new ATOM 0 HB3 HIS A 54 7.496 -3.545 -1.469 1.00 0.42 H new ATOM 0 HD1 HIS A 54 6.912 -5.253 0.316 1.00 0.43 H new ATOM 0 HD2 HIS A 54 4.878 -1.622 0.772 1.00 0.36 H new ATOM 0 HE1 HIS A 54 5.173 -5.588 2.164 1.00 0.41 H new ATOM 379 N THR A 55 8.441 0.017 -2.270 1.00 0.52 N ATOM 380 CA THR A 55 9.076 0.619 -3.432 1.00 0.70 C ATOM 381 C THR A 55 10.279 1.456 -2.997 1.00 0.93 C ATOM 382 O THR A 55 11.074 1.919 -3.819 1.00 1.29 O ATOM 383 CB THR A 55 8.077 1.510 -4.198 1.00 0.88 C ATOM 384 OG1 THR A 55 6.810 0.840 -4.273 1.00 1.18 O ATOM 385 CG2 THR A 55 8.574 1.818 -5.609 1.00 1.63 C ATOM 0 H THR A 55 7.729 0.600 -1.831 1.00 0.52 H new ATOM 0 HA THR A 55 9.411 -0.181 -4.092 1.00 0.70 H new ATOM 0 HB THR A 55 7.976 2.453 -3.661 1.00 0.88 H new ATOM 0 HG1 THR A 55 6.171 1.403 -4.758 1.00 1.18 H new ATOM 0 HG21 THR A 55 7.847 2.448 -6.122 1.00 1.63 H new ATOM 0 HG22 THR A 55 9.530 2.339 -5.552 1.00 1.63 H new ATOM 0 HG23 THR A 55 8.701 0.887 -6.161 1.00 1.63 H new ATOM 393 N GLY A 56 10.401 1.634 -1.688 1.00 1.02 N ATOM 394 CA GLY A 56 11.485 2.410 -1.131 1.00 1.44 C ATOM 395 C GLY A 56 12.639 1.545 -0.690 1.00 1.76 C ATOM 396 O GLY A 56 13.128 0.705 -1.449 1.00 2.33 O ATOM 0 H GLY A 56 9.758 1.248 -0.997 1.00 1.02 H new ATOM 0 HA2 GLY A 56 11.834 3.128 -1.873 1.00 1.44 H new ATOM 0 HA3 GLY A 56 11.118 2.984 -0.280 1.00 1.44 H new ATOM 400 N GLU A 57 13.063 1.742 0.540 1.00 2.20 N ATOM 401 CA GLU A 57 14.212 1.044 1.076 1.00 2.95 C ATOM 402 C GLU A 57 13.870 0.432 2.428 1.00 3.88 C ATOM 403 O GLU A 57 12.779 0.653 2.955 1.00 4.16 O ATOM 404 CB GLU A 57 15.376 2.028 1.215 1.00 3.08 C ATOM 405 CG GLU A 57 15.882 2.575 -0.108 1.00 3.47 C ATOM 406 CD GLU A 57 16.805 3.762 0.069 1.00 3.95 C ATOM 407 OE1 GLU A 57 16.302 4.872 0.346 1.00 4.20 O ATOM 408 OE2 GLU A 57 18.035 3.599 -0.079 1.00 4.44 O ATOM 0 H GLU A 57 12.623 2.388 1.195 1.00 2.20 H new ATOM 0 HA GLU A 57 14.499 0.239 0.399 1.00 2.95 H new ATOM 0 HB2 GLU A 57 15.062 2.860 1.844 1.00 3.08 H new ATOM 0 HB3 GLU A 57 16.199 1.532 1.730 1.00 3.08 H new ATOM 0 HG2 GLU A 57 16.409 1.787 -0.646 1.00 3.47 H new ATOM 0 HG3 GLU A 57 15.032 2.869 -0.725 1.00 3.47 H new ATOM 415 N LYS A 58 14.792 -0.338 2.979 1.00 4.76 N ATOM 416 CA LYS A 58 14.639 -0.860 4.325 1.00 5.91 C ATOM 417 C LYS A 58 15.325 0.064 5.320 1.00 6.41 C ATOM 418 O LYS A 58 14.682 1.034 5.766 1.00 6.49 O ATOM 419 CB LYS A 58 15.213 -2.274 4.430 1.00 6.82 C ATOM 420 CG LYS A 58 14.253 -3.368 3.992 1.00 7.15 C ATOM 421 CD LYS A 58 13.052 -3.447 4.920 1.00 8.13 C ATOM 422 CE LYS A 58 12.179 -4.654 4.615 1.00 8.58 C ATOM 423 NZ LYS A 58 11.062 -4.777 5.587 1.00 8.74 N ATOM 0 H LYS A 58 15.656 -0.616 2.514 1.00 4.76 H new ATOM 0 HA LYS A 58 13.575 -0.909 4.558 1.00 5.91 H new ATOM 0 HB2 LYS A 58 16.116 -2.334 3.823 1.00 6.82 H new ATOM 0 HB3 LYS A 58 15.510 -2.458 5.462 1.00 6.82 H new ATOM 0 HG2 LYS A 58 13.917 -3.175 2.973 1.00 7.15 H new ATOM 0 HG3 LYS A 58 14.771 -4.327 3.980 1.00 7.15 H new ATOM 0 HD2 LYS A 58 13.394 -3.498 5.954 1.00 8.13 H new ATOM 0 HD3 LYS A 58 12.459 -2.537 4.825 1.00 8.13 H new ATOM 0 HE2 LYS A 58 11.777 -4.568 3.606 1.00 8.58 H new ATOM 0 HE3 LYS A 58 12.786 -5.559 4.640 1.00 8.58 H new ATOM 0 HZ1 LYS A 58 10.486 -5.610 5.350 1.00 8.74 H new ATOM 0 HZ2 LYS A 58 11.447 -4.884 6.547 1.00 8.74 H new ATOM 0 HZ3 LYS A 58 10.470 -3.923 5.545 1.00 8.74 H new TER 437 LYS A 58 HETATM 438 ZN ZN A 101 2.689 -3.531 2.138 1.00 0.30 ZN