USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 253 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 7 MET CE :methyl 174:sc= 0 (180deg=-0.0285) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 70:sc= 0.349 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot -86:sc= 1.3 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 CYS SG : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot -160:sc= -2.69! USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 36 HIS : no HD1:sc= -0.0565 X(o=-0.057,f=-0.51) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ -125:sc= -0.0433 (180deg=-0.326) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 5 -9.671 -2.612 16.412 1.00 50.42 N ATOM 2 CA GLY A 5 -8.675 -3.295 15.608 1.00 62.34 C ATOM 3 C GLY A 5 -7.258 -2.921 15.997 1.00 14.31 C ATOM 4 O GLY A 5 -7.023 -1.850 16.554 1.00 14.21 O ATOM 0 HA2 GLY A 5 -8.805 -4.372 15.713 1.00 62.34 H new ATOM 0 HA3 GLY A 5 -8.835 -3.055 14.557 1.00 62.34 H new ATOM 8 N ALA A 6 -6.311 -3.807 15.704 1.00 74.53 N ATOM 9 CA ALA A 6 -4.912 -3.564 16.027 1.00 43.23 C ATOM 10 C ALA A 6 -4.176 -2.943 14.845 1.00 62.11 C ATOM 11 O ALA A 6 -4.684 -2.928 13.724 1.00 13.40 O ATOM 12 CB ALA A 6 -4.235 -4.858 16.452 1.00 61.44 C ATOM 0 H ALA A 6 -6.489 -4.700 15.243 1.00 74.53 H new ATOM 0 HA ALA A 6 -4.874 -2.858 16.857 1.00 43.23 H new ATOM 0 HB1 ALA A 6 -3.190 -4.661 16.690 1.00 61.44 H new ATOM 0 HB2 ALA A 6 -4.738 -5.260 17.331 1.00 61.44 H new ATOM 0 HB3 ALA A 6 -4.291 -5.582 15.639 1.00 61.44 H new ATOM 18 N MET A 7 -2.977 -2.431 15.103 1.00 71.02 N ATOM 19 CA MET A 7 -2.171 -1.809 14.058 1.00 0.20 C ATOM 20 C MET A 7 -0.792 -1.430 14.589 1.00 52.21 C ATOM 21 O MET A 7 -0.544 -1.479 15.793 1.00 40.25 O ATOM 22 CB MET A 7 -2.878 -0.567 13.510 1.00 71.41 C ATOM 23 CG MET A 7 -3.517 -0.784 12.148 1.00 21.35 C ATOM 24 SD MET A 7 -5.256 -0.307 12.113 1.00 1.22 S ATOM 25 CE MET A 7 -5.128 1.457 12.396 1.00 71.03 C ATOM 0 H MET A 7 -2.542 -2.434 16.026 1.00 71.02 H new ATOM 0 HA MET A 7 -2.045 -2.532 13.252 1.00 0.20 H new ATOM 0 HB2 MET A 7 -3.646 -0.254 14.217 1.00 71.41 H new ATOM 0 HB3 MET A 7 -2.159 0.249 13.439 1.00 71.41 H new ATOM 0 HG2 MET A 7 -2.971 -0.210 11.399 1.00 21.35 H new ATOM 0 HG3 MET A 7 -3.427 -1.835 11.872 1.00 21.35 H new ATOM 0 HE1 MET A 7 -6.113 1.914 12.296 1.00 71.03 H new ATOM 0 HE2 MET A 7 -4.744 1.638 13.400 1.00 71.03 H new ATOM 0 HE3 MET A 7 -4.449 1.895 11.664 1.00 71.03 H new ATOM 35 N GLY A 8 0.103 -1.051 13.681 1.00 60.31 N ATOM 36 CA GLY A 8 1.446 -0.670 14.078 1.00 21.13 C ATOM 37 C GLY A 8 2.493 -1.100 13.069 1.00 30.31 C ATOM 38 O GLY A 8 2.348 -2.134 12.416 1.00 30.14 O ATOM 0 H GLY A 8 -0.078 -1.001 12.678 1.00 60.31 H new ATOM 0 HA2 GLY A 8 1.491 0.412 14.205 1.00 21.13 H new ATOM 0 HA3 GLY A 8 1.675 -1.114 15.047 1.00 21.13 H new ATOM 42 N SER A 9 3.549 -0.305 12.939 1.00 50.23 N ATOM 43 CA SER A 9 4.622 -0.606 11.998 1.00 53.11 C ATOM 44 C SER A 9 5.739 0.428 12.100 1.00 45.22 C ATOM 45 O SER A 9 5.690 1.333 12.932 1.00 55.41 O ATOM 46 CB SER A 9 4.078 -0.648 10.569 1.00 51.32 C ATOM 47 OG SER A 9 4.242 -1.934 9.998 1.00 10.42 O ATOM 0 H SER A 9 3.685 0.553 13.473 1.00 50.23 H new ATOM 0 HA SER A 9 5.032 -1.584 12.252 1.00 53.11 H new ATOM 0 HB2 SER A 9 3.022 -0.380 10.571 1.00 51.32 H new ATOM 0 HB3 SER A 9 4.594 0.093 9.958 1.00 51.32 H new ATOM 0 HG SER A 9 3.885 -1.935 9.085 1.00 10.42 H new ATOM 53 N VAL A 10 6.748 0.285 11.245 1.00 51.35 N ATOM 54 CA VAL A 10 7.878 1.207 11.236 1.00 25.22 C ATOM 55 C VAL A 10 7.898 2.040 9.960 1.00 55.41 C ATOM 56 O VAL A 10 7.025 1.903 9.103 1.00 63.23 O ATOM 57 CB VAL A 10 9.215 0.455 11.366 1.00 25.34 C ATOM 58 CG1 VAL A 10 9.220 -0.417 12.612 1.00 60.12 C ATOM 59 CG2 VAL A 10 9.481 -0.379 10.121 1.00 73.21 C ATOM 0 H VAL A 10 6.806 -0.460 10.551 1.00 51.35 H new ATOM 0 HA VAL A 10 7.755 1.867 12.095 1.00 25.22 H new ATOM 0 HB VAL A 10 10.015 1.189 11.462 1.00 25.34 H new ATOM 0 HG11 VAL A 10 10.173 -0.940 12.686 1.00 60.12 H new ATOM 0 HG12 VAL A 10 9.080 0.208 13.494 1.00 60.12 H new ATOM 0 HG13 VAL A 10 8.411 -1.145 12.550 1.00 60.12 H new ATOM 0 HG21 VAL A 10 10.430 -0.904 10.230 1.00 73.21 H new ATOM 0 HG22 VAL A 10 8.678 -1.105 9.991 1.00 73.21 H new ATOM 0 HG23 VAL A 10 9.525 0.273 9.249 1.00 73.21 H new ATOM 69 N ASP A 11 8.899 2.905 9.841 1.00 42.02 N ATOM 70 CA ASP A 11 9.035 3.761 8.668 1.00 75.44 C ATOM 71 C ASP A 11 9.219 2.926 7.404 1.00 41.44 C ATOM 72 O ASP A 11 10.333 2.514 7.078 1.00 54.33 O ATOM 73 CB ASP A 11 10.216 4.717 8.841 1.00 63.34 C ATOM 74 CG ASP A 11 9.812 6.025 9.490 1.00 60.21 C ATOM 75 OD1 ASP A 11 9.343 5.993 10.647 1.00 1.33 O ATOM 76 OD2 ASP A 11 9.966 7.081 8.841 1.00 12.23 O ATOM 0 H ASP A 11 9.628 3.032 10.543 1.00 42.02 H new ATOM 0 HA ASP A 11 8.120 4.344 8.566 1.00 75.44 H new ATOM 0 HB2 ASP A 11 10.983 4.236 9.447 1.00 63.34 H new ATOM 0 HB3 ASP A 11 10.661 4.920 7.867 1.00 63.34 H new ATOM 81 N SER A 12 8.121 2.679 6.698 1.00 72.11 N ATOM 82 CA SER A 12 8.161 1.890 5.473 1.00 34.30 C ATOM 83 C SER A 12 7.560 2.666 4.306 1.00 54.35 C ATOM 84 O SER A 12 7.097 2.080 3.328 1.00 75.03 O ATOM 85 CB SER A 12 7.407 0.573 5.665 1.00 21.43 C ATOM 86 OG SER A 12 7.756 -0.040 6.895 1.00 44.24 O ATOM 0 H SER A 12 7.192 3.014 6.953 1.00 72.11 H new ATOM 0 HA SER A 12 9.205 1.674 5.244 1.00 34.30 H new ATOM 0 HB2 SER A 12 6.333 0.758 5.639 1.00 21.43 H new ATOM 0 HB3 SER A 12 7.634 -0.103 4.841 1.00 21.43 H new ATOM 0 HG SER A 12 7.393 0.486 7.638 1.00 44.24 H new ATOM 92 N ALA A 13 7.571 3.991 4.415 1.00 10.34 N ATOM 93 CA ALA A 13 7.030 4.850 3.370 1.00 61.55 C ATOM 94 C ALA A 13 7.616 4.492 2.008 1.00 33.13 C ATOM 95 O ALA A 13 8.794 4.736 1.746 1.00 23.42 O ATOM 96 CB ALA A 13 7.299 6.312 3.695 1.00 64.50 C ATOM 0 H ALA A 13 7.950 4.493 5.218 1.00 10.34 H new ATOM 0 HA ALA A 13 5.952 4.692 3.326 1.00 61.55 H new ATOM 0 HB1 ALA A 13 6.889 6.942 2.905 1.00 64.50 H new ATOM 0 HB2 ALA A 13 6.827 6.567 4.644 1.00 64.50 H new ATOM 0 HB3 ALA A 13 8.374 6.476 3.769 1.00 64.50 H new ATOM 102 N ASP A 14 6.787 3.914 1.146 1.00 31.53 N ATOM 103 CA ASP A 14 7.224 3.522 -0.189 1.00 54.52 C ATOM 104 C ASP A 14 6.509 4.345 -1.257 1.00 73.23 C ATOM 105 O ASP A 14 7.145 4.952 -2.117 1.00 11.12 O ATOM 106 CB ASP A 14 6.966 2.032 -0.418 1.00 53.24 C ATOM 107 CG ASP A 14 7.736 1.157 0.551 1.00 60.13 C ATOM 108 OD1 ASP A 14 8.918 1.461 0.816 1.00 40.24 O ATOM 109 OD2 ASP A 14 7.156 0.167 1.044 1.00 5.30 O ATOM 0 H ASP A 14 5.809 3.706 1.348 1.00 31.53 H new ATOM 0 HA ASP A 14 8.295 3.712 -0.264 1.00 54.52 H new ATOM 0 HB2 ASP A 14 5.900 1.831 -0.316 1.00 53.24 H new ATOM 0 HB3 ASP A 14 7.244 1.771 -1.439 1.00 53.24 H new ATOM 114 N ALA A 15 5.181 4.358 -1.196 1.00 33.20 N ATOM 115 CA ALA A 15 4.379 5.106 -2.156 1.00 51.31 C ATOM 116 C ALA A 15 2.898 5.048 -1.798 1.00 52.25 C ATOM 117 O ALA A 15 2.086 4.518 -2.556 1.00 62.11 O ATOM 118 CB ALA A 15 4.606 4.571 -3.563 1.00 12.22 C ATOM 0 H ALA A 15 4.638 3.859 -0.491 1.00 33.20 H new ATOM 0 HA ALA A 15 4.693 6.149 -2.120 1.00 51.31 H new ATOM 0 HB1 ALA A 15 4.001 5.139 -4.270 1.00 12.22 H new ATOM 0 HB2 ALA A 15 5.659 4.671 -3.825 1.00 12.22 H new ATOM 0 HB3 ALA A 15 4.320 3.520 -3.603 1.00 12.22 H new ATOM 124 N GLY A 16 2.552 5.598 -0.638 1.00 22.53 N ATOM 125 CA GLY A 16 1.169 5.596 -0.199 1.00 51.23 C ATOM 126 C GLY A 16 0.227 6.143 -1.254 1.00 21.22 C ATOM 127 O GLY A 16 -0.933 5.739 -1.328 1.00 51.43 O ATOM 0 H GLY A 16 3.205 6.045 0.006 1.00 22.53 H new ATOM 0 HA2 GLY A 16 0.873 4.578 0.056 1.00 51.23 H new ATOM 0 HA3 GLY A 16 1.078 6.192 0.709 1.00 51.23 H new ATOM 131 N GLY A 17 0.725 7.066 -2.070 1.00 65.32 N ATOM 132 CA GLY A 17 -0.094 7.655 -3.113 1.00 23.20 C ATOM 133 C GLY A 17 -0.760 6.611 -3.986 1.00 64.21 C ATOM 134 O GLY A 17 -0.477 5.419 -3.867 1.00 62.11 O ATOM 0 H GLY A 17 1.682 7.417 -2.028 1.00 65.32 H new ATOM 0 HA2 GLY A 17 -0.858 8.285 -2.658 1.00 23.20 H new ATOM 0 HA3 GLY A 17 0.525 8.303 -3.734 1.00 23.20 H new ATOM 138 N GLY A 18 -1.650 7.058 -4.868 1.00 25.54 N ATOM 139 CA GLY A 18 -2.345 6.140 -5.750 1.00 62.33 C ATOM 140 C GLY A 18 -2.896 6.828 -6.984 1.00 22.40 C ATOM 141 O GLY A 18 -2.813 8.049 -7.112 1.00 12.34 O ATOM 0 H GLY A 18 -1.901 8.039 -4.987 1.00 25.54 H new ATOM 0 HA2 GLY A 18 -1.663 5.346 -6.054 1.00 62.33 H new ATOM 0 HA3 GLY A 18 -3.162 5.667 -5.206 1.00 62.33 H new ATOM 145 N SER A 19 -3.459 6.041 -7.896 1.00 5.21 N ATOM 146 CA SER A 19 -4.021 6.581 -9.129 1.00 31.15 C ATOM 147 C SER A 19 -5.138 5.685 -9.655 1.00 13.12 C ATOM 148 O SER A 19 -6.113 6.164 -10.233 1.00 21.02 O ATOM 149 CB SER A 19 -2.929 6.730 -10.190 1.00 11.24 C ATOM 150 OG SER A 19 -3.016 5.700 -11.158 1.00 63.13 O ATOM 0 H SER A 19 -3.538 5.028 -7.804 1.00 5.21 H new ATOM 0 HA SER A 19 -4.440 7.563 -8.909 1.00 31.15 H new ATOM 0 HB2 SER A 19 -3.021 7.700 -10.678 1.00 11.24 H new ATOM 0 HB3 SER A 19 -1.949 6.704 -9.714 1.00 11.24 H new ATOM 0 HG SER A 19 -2.309 5.818 -11.826 1.00 63.13 H new ATOM 156 N GLY A 20 -4.988 4.380 -9.449 1.00 3.04 N ATOM 157 CA GLY A 20 -5.991 3.437 -9.908 1.00 52.03 C ATOM 158 C GLY A 20 -6.087 2.214 -9.018 1.00 22.21 C ATOM 159 O GLY A 20 -6.936 2.150 -8.129 1.00 73.41 O ATOM 0 H GLY A 20 -4.190 3.959 -8.973 1.00 3.04 H new ATOM 0 HA2 GLY A 20 -6.961 3.933 -9.945 1.00 52.03 H new ATOM 0 HA3 GLY A 20 -5.753 3.125 -10.925 1.00 52.03 H new ATOM 163 N TRP A 21 -5.215 1.241 -9.256 1.00 62.40 N ATOM 164 CA TRP A 21 -5.206 0.012 -8.469 1.00 51.04 C ATOM 165 C TRP A 21 -4.903 0.306 -7.005 1.00 13.43 C ATOM 166 O TRP A 21 -5.290 -0.454 -6.116 1.00 4.42 O ATOM 167 CB TRP A 21 -4.175 -0.969 -9.030 1.00 53.25 C ATOM 168 CG TRP A 21 -3.004 -0.295 -9.677 1.00 53.31 C ATOM 169 CD1 TRP A 21 -2.313 0.783 -9.202 1.00 53.23 C ATOM 170 CD2 TRP A 21 -2.388 -0.652 -10.920 1.00 31.44 C ATOM 171 NE1 TRP A 21 -1.305 1.117 -10.074 1.00 5.12 N ATOM 172 CE2 TRP A 21 -1.329 0.251 -11.135 1.00 52.11 C ATOM 173 CE3 TRP A 21 -2.628 -1.648 -11.870 1.00 62.10 C ATOM 174 CZ2 TRP A 21 -0.514 0.186 -12.262 1.00 10.44 C ATOM 175 CZ3 TRP A 21 -1.817 -1.711 -12.988 1.00 32.35 C ATOM 176 CH2 TRP A 21 -0.770 -0.799 -13.175 1.00 70.25 C ATOM 0 H TRP A 21 -4.505 1.279 -9.987 1.00 62.40 H new ATOM 0 HA TRP A 21 -6.197 -0.438 -8.532 1.00 51.04 H new ATOM 0 HB2 TRP A 21 -3.817 -1.609 -8.224 1.00 53.25 H new ATOM 0 HB3 TRP A 21 -4.660 -1.617 -9.759 1.00 53.25 H new ATOM 0 HD1 TRP A 21 -2.527 1.297 -8.277 1.00 53.23 H new ATOM 0 HE1 TRP A 21 -0.646 1.885 -9.951 1.00 5.12 H new ATOM 0 HE3 TRP A 21 -3.432 -2.356 -11.734 1.00 62.10 H new ATOM 0 HZ2 TRP A 21 0.292 0.889 -12.410 1.00 10.44 H new ATOM 0 HZ3 TRP A 21 -1.994 -2.476 -13.730 1.00 32.35 H new ATOM 0 HH2 TRP A 21 -0.153 -0.876 -14.058 1.00 70.25 H new ATOM 187 N LEU A 22 -4.209 1.412 -6.759 1.00 53.31 N ATOM 188 CA LEU A 22 -3.855 1.807 -5.400 1.00 22.11 C ATOM 189 C LEU A 22 -5.094 2.216 -4.611 1.00 10.44 C ATOM 190 O LEU A 22 -4.997 2.662 -3.467 1.00 5.44 O ATOM 191 CB LEU A 22 -2.849 2.959 -5.429 1.00 55.32 C ATOM 192 CG LEU A 22 -1.448 2.616 -5.931 1.00 3.12 C ATOM 193 CD1 LEU A 22 -1.224 1.111 -5.901 1.00 51.02 C ATOM 194 CD2 LEU A 22 -1.235 3.161 -7.336 1.00 35.25 C ATOM 0 H LEU A 22 -3.880 2.051 -7.483 1.00 53.31 H new ATOM 0 HA LEU A 22 -3.400 0.949 -4.905 1.00 22.11 H new ATOM 0 HB2 LEU A 22 -3.254 3.752 -6.058 1.00 55.32 H new ATOM 0 HB3 LEU A 22 -2.762 3.364 -4.421 1.00 55.32 H new ATOM 0 HG LEU A 22 -0.721 3.085 -5.268 1.00 3.12 H new ATOM 0 HD11 LEU A 22 -0.221 0.885 -6.262 1.00 51.02 H new ATOM 0 HD12 LEU A 22 -1.332 0.747 -4.879 1.00 51.02 H new ATOM 0 HD13 LEU A 22 -1.958 0.621 -6.540 1.00 51.02 H new ATOM 0 HD21 LEU A 22 -0.231 2.907 -7.677 1.00 35.25 H new ATOM 0 HD22 LEU A 22 -1.969 2.722 -8.012 1.00 35.25 H new ATOM 0 HD23 LEU A 22 -1.352 4.245 -7.327 1.00 35.25 H new ATOM 206 N THR A 23 -6.261 2.061 -5.228 1.00 73.12 N ATOM 207 CA THR A 23 -7.520 2.414 -4.583 1.00 64.23 C ATOM 208 C THR A 23 -7.929 1.358 -3.564 1.00 23.35 C ATOM 209 O THR A 23 -9.079 1.316 -3.127 1.00 23.31 O ATOM 210 CB THR A 23 -8.651 2.581 -5.615 1.00 62.54 C ATOM 211 OG1 THR A 23 -8.743 1.411 -6.436 1.00 24.13 O ATOM 212 CG2 THR A 23 -8.410 3.802 -6.489 1.00 73.02 C ATOM 0 H THR A 23 -6.361 1.693 -6.174 1.00 73.12 H new ATOM 0 HA THR A 23 -7.360 3.364 -4.073 1.00 64.23 H new ATOM 0 HB THR A 23 -9.588 2.719 -5.075 1.00 62.54 H new ATOM 0 HG1 THR A 23 -8.121 1.490 -7.190 1.00 24.13 H new ATOM 0 HG21 THR A 23 -9.222 3.899 -7.210 1.00 73.02 H new ATOM 0 HG22 THR A 23 -8.371 4.694 -5.864 1.00 73.02 H new ATOM 0 HG23 THR A 23 -7.465 3.689 -7.020 1.00 73.02 H new ATOM 220 N GLY A 24 -6.980 0.507 -3.185 1.00 22.50 N ATOM 221 CA GLY A 24 -7.262 -0.537 -2.218 1.00 31.32 C ATOM 222 C GLY A 24 -7.031 -1.926 -2.780 1.00 11.24 C ATOM 223 O GLY A 24 -7.911 -2.784 -2.713 1.00 44.04 O ATOM 0 H GLY A 24 -6.021 0.522 -3.531 1.00 22.50 H new ATOM 0 HA2 GLY A 24 -6.632 -0.394 -1.340 1.00 31.32 H new ATOM 0 HA3 GLY A 24 -8.296 -0.450 -1.886 1.00 31.32 H new ATOM 227 N TRP A 25 -5.845 -2.148 -3.335 1.00 12.10 N ATOM 228 CA TRP A 25 -5.501 -3.442 -3.913 1.00 33.43 C ATOM 229 C TRP A 25 -4.175 -3.950 -3.359 1.00 34.35 C ATOM 230 O TRP A 25 -3.362 -4.518 -4.089 1.00 0.15 O ATOM 231 CB TRP A 25 -5.426 -3.340 -5.436 1.00 41.23 C ATOM 232 CG TRP A 25 -4.052 -3.014 -5.942 1.00 74.44 C ATOM 233 CD1 TRP A 25 -3.275 -1.954 -5.576 1.00 51.12 C ATOM 234 CD2 TRP A 25 -3.298 -3.754 -6.908 1.00 72.11 C ATOM 235 NE1 TRP A 25 -2.082 -1.989 -6.256 1.00 1.22 N ATOM 236 CE2 TRP A 25 -2.071 -3.084 -7.079 1.00 43.20 C ATOM 237 CE3 TRP A 25 -3.538 -4.918 -7.645 1.00 11.45 C ATOM 238 CZ2 TRP A 25 -1.089 -3.540 -7.956 1.00 73.32 C ATOM 239 CZ3 TRP A 25 -2.563 -5.369 -8.514 1.00 55.45 C ATOM 240 CH2 TRP A 25 -1.352 -4.682 -8.663 1.00 43.12 C ATOM 0 H TRP A 25 -5.105 -1.449 -3.397 1.00 12.10 H new ATOM 0 HA TRP A 25 -6.282 -4.152 -3.642 1.00 33.43 H new ATOM 0 HB2 TRP A 25 -5.752 -4.284 -5.873 1.00 41.23 H new ATOM 0 HB3 TRP A 25 -6.122 -2.574 -5.777 1.00 41.23 H new ATOM 0 HD1 TRP A 25 -3.556 -1.199 -4.857 1.00 51.12 H new ATOM 0 HE1 TRP A 25 -1.327 -1.310 -6.163 1.00 1.22 H new ATOM 0 HE3 TRP A 25 -4.469 -5.455 -7.537 1.00 11.45 H new ATOM 0 HZ2 TRP A 25 -0.154 -3.012 -8.074 1.00 73.32 H new ATOM 0 HZ3 TRP A 25 -2.738 -6.267 -9.088 1.00 55.45 H new ATOM 0 HH2 TRP A 25 -0.610 -5.061 -9.350 1.00 43.12 H new ATOM 251 N LEU A 26 -3.962 -3.744 -2.063 1.00 33.12 N ATOM 252 CA LEU A 26 -2.733 -4.182 -1.411 1.00 24.01 C ATOM 253 C LEU A 26 -3.009 -4.642 0.017 1.00 73.21 C ATOM 254 O LEU A 26 -4.036 -4.317 0.612 1.00 10.25 O ATOM 255 CB LEU A 26 -1.704 -3.050 -1.404 1.00 31.44 C ATOM 256 CG LEU A 26 -2.248 -1.651 -1.115 1.00 1.13 C ATOM 257 CD1 LEU A 26 -2.922 -1.074 -2.349 1.00 64.32 C ATOM 258 CD2 LEU A 26 -3.218 -1.688 0.058 1.00 71.03 C ATOM 0 H LEU A 26 -4.624 -3.277 -1.444 1.00 33.12 H new ATOM 0 HA LEU A 26 -2.333 -5.025 -1.974 1.00 24.01 H new ATOM 0 HB2 LEU A 26 -0.942 -3.283 -0.660 1.00 31.44 H new ATOM 0 HB3 LEU A 26 -1.207 -3.032 -2.374 1.00 31.44 H new ATOM 0 HG LEU A 26 -1.412 -1.005 -0.849 1.00 1.13 H new ATOM 0 HD11 LEU A 26 -3.303 -0.078 -2.123 1.00 64.32 H new ATOM 0 HD12 LEU A 26 -2.199 -1.011 -3.162 1.00 64.32 H new ATOM 0 HD13 LEU A 26 -3.748 -1.719 -2.648 1.00 64.32 H new ATOM 0 HD21 LEU A 26 -3.595 -0.684 0.250 1.00 71.03 H new ATOM 0 HD22 LEU A 26 -4.051 -2.350 -0.180 1.00 71.03 H new ATOM 0 HD23 LEU A 26 -2.703 -2.057 0.945 1.00 71.03 H new ATOM 270 N PRO A 27 -2.070 -5.416 0.582 1.00 31.14 N ATOM 271 CA PRO A 27 -2.188 -5.935 1.948 1.00 33.12 C ATOM 272 C PRO A 27 -2.055 -4.837 2.999 1.00 65.43 C ATOM 273 O PRO A 27 -2.130 -3.649 2.683 1.00 14.25 O ATOM 274 CB PRO A 27 -1.022 -6.921 2.054 1.00 34.40 C ATOM 275 CG PRO A 27 -0.025 -6.438 1.059 1.00 11.54 C ATOM 276 CD PRO A 27 -0.820 -5.842 -0.069 1.00 63.51 C ATOM 0 HA PRO A 27 -3.164 -6.386 2.130 1.00 33.12 H new ATOM 0 HB2 PRO A 27 -0.603 -6.932 3.060 1.00 34.40 H new ATOM 0 HB3 PRO A 27 -1.343 -7.939 1.831 1.00 34.40 H new ATOM 0 HG2 PRO A 27 0.640 -5.697 1.502 1.00 11.54 H new ATOM 0 HG3 PRO A 27 0.601 -7.257 0.705 1.00 11.54 H new ATOM 0 HD2 PRO A 27 -0.299 -5.001 -0.527 1.00 63.51 H new ATOM 0 HD3 PRO A 27 -1.006 -6.570 -0.858 1.00 63.51 H new ATOM 284 N THR A 28 -1.857 -5.242 4.249 1.00 73.12 N ATOM 285 CA THR A 28 -1.714 -4.293 5.346 1.00 24.43 C ATOM 286 C THR A 28 -0.601 -3.290 5.065 1.00 61.33 C ATOM 287 O THR A 28 -0.523 -2.240 5.702 1.00 24.54 O ATOM 288 CB THR A 28 -1.417 -5.012 6.676 1.00 61.31 C ATOM 289 OG1 THR A 28 -0.157 -5.689 6.596 1.00 53.34 O ATOM 290 CG2 THR A 28 -2.515 -6.012 7.007 1.00 12.05 C ATOM 0 H THR A 28 -1.792 -6.221 4.527 1.00 73.12 H new ATOM 0 HA THR A 28 -2.663 -3.764 5.431 1.00 24.43 H new ATOM 0 HB THR A 28 -1.378 -4.264 7.468 1.00 61.31 H new ATOM 0 HG1 THR A 28 0.025 -6.142 7.446 1.00 53.34 H new ATOM 0 HG21 THR A 28 -2.284 -6.507 7.950 1.00 12.05 H new ATOM 0 HG22 THR A 28 -3.468 -5.490 7.095 1.00 12.05 H new ATOM 0 HG23 THR A 28 -2.581 -6.756 6.213 1.00 12.05 H new ATOM 298 N TRP A 29 0.256 -3.620 4.105 1.00 10.23 N ATOM 299 CA TRP A 29 1.364 -2.746 3.739 1.00 44.35 C ATOM 300 C TRP A 29 0.865 -1.519 2.984 1.00 61.42 C ATOM 301 O TRP A 29 0.752 -1.537 1.758 1.00 72.23 O ATOM 302 CB TRP A 29 2.380 -3.507 2.884 1.00 50.53 C ATOM 303 CG TRP A 29 2.996 -4.674 3.594 1.00 65.34 C ATOM 304 CD1 TRP A 29 2.347 -5.617 4.340 1.00 53.44 C ATOM 305 CD2 TRP A 29 4.384 -5.023 3.624 1.00 65.33 C ATOM 306 NE1 TRP A 29 3.247 -6.529 4.831 1.00 34.44 N ATOM 307 CE2 TRP A 29 4.504 -6.188 4.407 1.00 60.50 C ATOM 308 CE3 TRP A 29 5.537 -4.467 3.064 1.00 61.30 C ATOM 309 CZ2 TRP A 29 5.730 -6.804 4.643 1.00 13.50 C ATOM 310 CZ3 TRP A 29 6.754 -5.078 3.301 1.00 61.13 C ATOM 311 CH2 TRP A 29 6.843 -6.236 4.083 1.00 20.53 C ATOM 0 H TRP A 29 0.205 -4.485 3.567 1.00 10.23 H new ATOM 0 HA TRP A 29 1.848 -2.412 4.657 1.00 44.35 H new ATOM 0 HB2 TRP A 29 1.889 -3.860 1.977 1.00 50.53 H new ATOM 0 HB3 TRP A 29 3.169 -2.822 2.573 1.00 50.53 H new ATOM 0 HD1 TRP A 29 1.282 -5.641 4.517 1.00 53.44 H new ATOM 0 HE1 TRP A 29 3.017 -7.331 5.417 1.00 34.44 H new ATOM 0 HE3 TRP A 29 5.478 -3.576 2.457 1.00 61.30 H new ATOM 0 HZ2 TRP A 29 5.801 -7.697 5.246 1.00 13.50 H new ATOM 0 HZ3 TRP A 29 7.652 -4.655 2.876 1.00 61.13 H new ATOM 0 HH2 TRP A 29 7.809 -6.690 4.248 1.00 20.53 H new ATOM 322 N CYS A 30 0.566 -0.456 3.722 1.00 32.10 N ATOM 323 CA CYS A 30 0.076 0.779 3.122 1.00 2.33 C ATOM 324 C CYS A 30 0.477 1.988 3.961 1.00 2.35 C ATOM 325 O CYS A 30 -0.324 2.548 4.710 1.00 20.32 O ATOM 326 CB CYS A 30 -1.444 0.730 2.970 1.00 43.11 C ATOM 327 SG CYS A 30 -2.107 1.921 1.782 1.00 0.31 S ATOM 0 H CYS A 30 0.654 -0.425 4.738 1.00 32.10 H new ATOM 0 HA CYS A 30 0.529 0.878 2.135 1.00 2.33 H new ATOM 0 HB2 CYS A 30 -1.735 -0.274 2.662 1.00 43.11 H new ATOM 0 HB3 CYS A 30 -1.902 0.910 3.943 1.00 43.11 H new ATOM 0 HG CYS A 30 -3.400 1.801 1.723 1.00 0.31 H new ATOM 333 N PRO A 31 1.747 2.400 3.838 1.00 42.34 N ATOM 334 CA PRO A 31 2.284 3.546 4.579 1.00 74.03 C ATOM 335 C PRO A 31 1.703 4.871 4.096 1.00 2.34 C ATOM 336 O PRO A 31 0.754 4.897 3.313 1.00 50.50 O ATOM 337 CB PRO A 31 3.786 3.483 4.290 1.00 1.22 C ATOM 338 CG PRO A 31 3.892 2.768 2.987 1.00 0.35 C ATOM 339 CD PRO A 31 2.758 1.781 2.964 1.00 32.25 C ATOM 0 HA PRO A 31 2.038 3.498 5.640 1.00 74.03 H new ATOM 0 HB2 PRO A 31 4.220 4.481 4.230 1.00 1.22 H new ATOM 0 HB3 PRO A 31 4.319 2.951 5.078 1.00 1.22 H new ATOM 0 HG2 PRO A 31 3.820 3.465 2.152 1.00 0.35 H new ATOM 0 HG3 PRO A 31 4.853 2.261 2.897 1.00 0.35 H new ATOM 0 HD2 PRO A 31 2.377 1.630 1.954 1.00 32.25 H new ATOM 0 HD3 PRO A 31 3.068 0.805 3.337 1.00 32.25 H new ATOM 347 N THR A 32 2.281 5.972 4.569 1.00 24.24 N ATOM 348 CA THR A 32 1.821 7.301 4.186 1.00 31.44 C ATOM 349 C THR A 32 2.876 8.033 3.366 1.00 63.12 C ATOM 350 O THR A 32 3.040 9.247 3.489 1.00 20.01 O ATOM 351 CB THR A 32 1.468 8.150 5.422 1.00 70.01 C ATOM 352 OG1 THR A 32 2.566 8.158 6.340 1.00 11.54 O ATOM 353 CG2 THR A 32 0.226 7.608 6.114 1.00 71.11 C ATOM 0 H THR A 32 3.068 5.969 5.218 1.00 24.24 H new ATOM 0 HA THR A 32 0.925 7.163 3.580 1.00 31.44 H new ATOM 0 HB THR A 32 1.265 9.168 5.090 1.00 70.01 H new ATOM 0 HG1 THR A 32 2.334 8.701 7.122 1.00 11.54 H new ATOM 0 HG21 THR A 32 -0.004 8.224 6.984 1.00 71.11 H new ATOM 0 HG22 THR A 32 -0.615 7.630 5.421 1.00 71.11 H new ATOM 0 HG23 THR A 32 0.406 6.582 6.433 1.00 71.11 H new ATOM 361 N SER A 33 3.591 7.288 2.528 1.00 35.54 N ATOM 362 CA SER A 33 4.633 7.867 1.688 1.00 31.45 C ATOM 363 C SER A 33 4.028 8.761 0.611 1.00 71.13 C ATOM 364 O SER A 33 3.339 8.286 -0.293 1.00 1.12 O ATOM 365 CB SER A 33 5.468 6.760 1.040 1.00 32.32 C ATOM 366 OG SER A 33 6.832 7.132 0.960 1.00 5.24 O ATOM 0 H SER A 33 3.467 6.282 2.413 1.00 35.54 H new ATOM 0 HA SER A 33 5.279 8.477 2.320 1.00 31.45 H new ATOM 0 HB2 SER A 33 5.372 5.841 1.619 1.00 32.32 H new ATOM 0 HB3 SER A 33 5.086 6.549 0.041 1.00 32.32 H new ATOM 0 HG SER A 33 7.281 6.584 0.283 1.00 5.24 H new ATOM 372 N THR A 34 4.291 10.061 0.712 1.00 22.43 N ATOM 373 CA THR A 34 3.772 11.022 -0.251 1.00 41.13 C ATOM 374 C THR A 34 4.881 11.541 -1.161 1.00 32.42 C ATOM 375 O THR A 34 4.766 12.621 -1.741 1.00 25.53 O ATOM 376 CB THR A 34 3.101 12.217 0.452 1.00 4.43 C ATOM 377 OG1 THR A 34 4.093 13.027 1.094 1.00 34.23 O ATOM 378 CG2 THR A 34 2.086 11.739 1.480 1.00 24.43 C ATOM 0 H THR A 34 4.861 10.471 1.452 1.00 22.43 H new ATOM 0 HA THR A 34 3.027 10.498 -0.850 1.00 41.13 H new ATOM 0 HB THR A 34 2.581 12.809 -0.301 1.00 4.43 H new ATOM 0 HG1 THR A 34 3.659 13.786 1.537 1.00 34.23 H new ATOM 0 HG21 THR A 34 1.625 12.600 1.964 1.00 24.43 H new ATOM 0 HG22 THR A 34 1.317 11.147 0.984 1.00 24.43 H new ATOM 0 HG23 THR A 34 2.588 11.127 2.230 1.00 24.43 H new ATOM 386 N SER A 35 5.952 10.764 -1.282 1.00 30.13 N ATOM 387 CA SER A 35 7.084 11.146 -2.119 1.00 72.44 C ATOM 388 C SER A 35 7.693 12.460 -1.642 1.00 52.14 C ATOM 389 O SER A 35 7.189 13.540 -1.952 1.00 54.32 O ATOM 390 CB SER A 35 6.643 11.275 -3.579 1.00 41.12 C ATOM 391 OG SER A 35 7.303 10.324 -4.397 1.00 30.52 O ATOM 0 H SER A 35 6.060 9.866 -0.811 1.00 30.13 H new ATOM 0 HA SER A 35 7.842 10.366 -2.042 1.00 72.44 H new ATOM 0 HB2 SER A 35 5.564 11.134 -3.650 1.00 41.12 H new ATOM 0 HB3 SER A 35 6.858 12.281 -3.940 1.00 41.12 H new ATOM 0 HG SER A 35 7.003 10.426 -5.324 1.00 30.52 H new ATOM 397 N HIS A 36 8.780 12.361 -0.886 1.00 3.13 N ATOM 398 CA HIS A 36 9.461 13.542 -0.365 1.00 71.32 C ATOM 399 C HIS A 36 10.851 13.184 0.154 1.00 72.41 C ATOM 400 O HIS A 36 11.860 13.493 -0.481 1.00 55.41 O ATOM 401 CB HIS A 36 8.636 14.180 0.753 1.00 54.43 C ATOM 402 CG HIS A 36 9.282 15.386 1.362 1.00 60.33 C ATOM 403 ND1 HIS A 36 9.570 15.488 2.706 1.00 43.14 N ATOM 404 CD2 HIS A 36 9.699 16.546 0.800 1.00 24.34 C ATOM 405 CE1 HIS A 36 10.135 16.658 2.946 1.00 50.02 C ATOM 406 NE2 HIS A 36 10.225 17.319 1.805 1.00 32.02 N ATOM 0 H HIS A 36 9.210 11.475 -0.620 1.00 3.13 H new ATOM 0 HA HIS A 36 9.570 14.257 -1.180 1.00 71.32 H new ATOM 0 HB2 HIS A 36 7.660 14.462 0.357 1.00 54.43 H new ATOM 0 HB3 HIS A 36 8.462 13.439 1.533 1.00 54.43 H new ATOM 0 HD2 HIS A 36 9.630 16.813 -0.244 1.00 24.34 H new ATOM 0 HE1 HIS A 36 10.467 17.014 3.910 1.00 50.02 H new ATOM 0 HE2 HIS A 36 10.621 18.252 1.690 1.00 32.02 H new ATOM 414 N LEU A 37 10.895 12.532 1.310 1.00 23.20 N ATOM 415 CA LEU A 37 12.162 12.132 1.914 1.00 12.12 C ATOM 416 C LEU A 37 12.715 10.881 1.241 1.00 62.33 C ATOM 417 O LEU A 37 12.879 9.840 1.879 1.00 40.34 O ATOM 418 CB LEU A 37 11.977 11.881 3.412 1.00 62.22 C ATOM 419 CG LEU A 37 11.960 13.122 4.304 1.00 41.53 C ATOM 420 CD1 LEU A 37 11.626 12.745 5.738 1.00 71.11 C ATOM 421 CD2 LEU A 37 13.298 13.845 4.238 1.00 34.31 C ATOM 0 H LEU A 37 10.069 12.269 1.848 1.00 23.20 H new ATOM 0 HA LEU A 37 12.877 12.943 1.773 1.00 12.12 H new ATOM 0 HB2 LEU A 37 11.041 11.342 3.557 1.00 62.22 H new ATOM 0 HB3 LEU A 37 12.779 11.225 3.752 1.00 62.22 H new ATOM 0 HG LEU A 37 11.186 13.797 3.939 1.00 41.53 H new ATOM 0 HD11 LEU A 37 11.619 13.642 6.358 1.00 71.11 H new ATOM 0 HD12 LEU A 37 10.644 12.273 5.771 1.00 71.11 H new ATOM 0 HD13 LEU A 37 12.376 12.049 6.115 1.00 71.11 H new ATOM 0 HD21 LEU A 37 13.268 14.726 4.879 1.00 34.31 H new ATOM 0 HD22 LEU A 37 14.090 13.177 4.577 1.00 34.31 H new ATOM 0 HD23 LEU A 37 13.496 14.151 3.211 1.00 34.31 H new ATOM 433 N LYS A 38 13.004 10.989 -0.051 1.00 11.40 N ATOM 434 CA LYS A 38 13.543 9.868 -0.812 1.00 5.15 C ATOM 435 C LYS A 38 14.778 9.289 -0.127 1.00 54.14 C ATOM 436 O LYS A 38 15.483 9.992 0.596 1.00 63.10 O ATOM 437 CB LYS A 38 13.897 10.312 -2.233 1.00 31.10 C ATOM 438 CG LYS A 38 14.902 11.450 -2.283 1.00 35.12 C ATOM 439 CD LYS A 38 15.156 11.907 -3.709 1.00 51.34 C ATOM 440 CE LYS A 38 14.163 12.979 -4.136 1.00 63.24 C ATOM 441 NZ LYS A 38 13.601 12.706 -5.488 1.00 73.42 N ATOM 0 H LYS A 38 12.874 11.843 -0.594 1.00 11.40 H new ATOM 0 HA LYS A 38 12.778 9.093 -0.860 1.00 5.15 H new ATOM 0 HB2 LYS A 38 14.298 9.460 -2.781 1.00 31.10 H new ATOM 0 HB3 LYS A 38 12.986 10.620 -2.746 1.00 31.10 H new ATOM 0 HG2 LYS A 38 14.534 12.288 -1.692 1.00 35.12 H new ATOM 0 HG3 LYS A 38 15.840 11.128 -1.830 1.00 35.12 H new ATOM 0 HD2 LYS A 38 16.171 12.296 -3.792 1.00 51.34 H new ATOM 0 HD3 LYS A 38 15.085 11.054 -4.384 1.00 51.34 H new ATOM 0 HE2 LYS A 38 13.352 13.033 -3.410 1.00 63.24 H new ATOM 0 HE3 LYS A 38 14.656 13.951 -4.137 1.00 63.24 H new ATOM 0 HZ1 LYS A 38 12.929 13.458 -5.743 1.00 73.42 H new ATOM 0 HZ2 LYS A 38 14.372 12.679 -6.185 1.00 73.42 H new ATOM 0 HZ3 LYS A 38 13.109 11.790 -5.481 1.00 73.42 H new ATOM 455 N GLU A 39 15.033 8.006 -0.362 1.00 13.13 N ATOM 456 CA GLU A 39 16.183 7.335 0.232 1.00 14.35 C ATOM 457 C GLU A 39 17.486 7.864 -0.359 1.00 23.22 C ATOM 458 O GLU A 39 17.485 8.810 -1.145 1.00 50.43 O ATOM 459 CB GLU A 39 16.087 5.824 0.016 1.00 22.43 C ATOM 460 CG GLU A 39 16.464 5.009 1.242 1.00 20.34 C ATOM 461 CD GLU A 39 15.630 3.751 1.386 1.00 72.13 C ATOM 462 OE1 GLU A 39 14.427 3.797 1.052 1.00 24.20 O ATOM 463 OE2 GLU A 39 16.178 2.722 1.832 1.00 33.24 O ATOM 0 H GLU A 39 14.459 7.411 -0.959 1.00 13.13 H new ATOM 0 HA GLU A 39 16.180 7.542 1.302 1.00 14.35 H new ATOM 0 HB2 GLU A 39 15.068 5.572 -0.279 1.00 22.43 H new ATOM 0 HB3 GLU A 39 16.738 5.542 -0.812 1.00 22.43 H new ATOM 0 HG2 GLU A 39 17.518 4.737 1.183 1.00 20.34 H new ATOM 0 HG3 GLU A 39 16.343 5.624 2.134 1.00 20.34 H new ATOM 470 N ALA A 40 18.598 7.243 0.024 1.00 35.22 N ATOM 471 CA ALA A 40 19.908 7.649 -0.468 1.00 62.45 C ATOM 472 C ALA A 40 20.016 7.442 -1.975 1.00 70.02 C ATOM 473 O ALA A 40 19.906 6.319 -2.465 1.00 42.34 O ATOM 474 CB ALA A 40 21.004 6.878 0.252 1.00 45.24 C ATOM 0 H ALA A 40 18.617 6.457 0.674 1.00 35.22 H new ATOM 0 HA ALA A 40 20.032 8.712 -0.263 1.00 62.45 H new ATOM 0 HB1 ALA A 40 21.977 7.191 -0.125 1.00 45.24 H new ATOM 0 HB2 ALA A 40 20.948 7.079 1.322 1.00 45.24 H new ATOM 0 HB3 ALA A 40 20.873 5.810 0.076 1.00 45.24 H new ATOM 480 N GLU A 41 20.230 8.533 -2.704 1.00 53.54 N ATOM 481 CA GLU A 41 20.351 8.470 -4.156 1.00 34.24 C ATOM 482 C GLU A 41 20.628 9.853 -4.739 1.00 75.20 C ATOM 483 O GLU A 41 20.539 10.861 -4.040 1.00 2.51 O ATOM 484 CB GLU A 41 19.076 7.890 -4.771 1.00 21.22 C ATOM 485 CG GLU A 41 19.261 6.502 -5.360 1.00 34.51 C ATOM 486 CD GLU A 41 18.277 5.493 -4.797 1.00 53.54 C ATOM 487 OE1 GLU A 41 17.104 5.865 -4.583 1.00 54.23 O ATOM 488 OE2 GLU A 41 18.680 4.334 -4.573 1.00 33.34 O ATOM 0 H GLU A 41 20.323 9.471 -2.313 1.00 53.54 H new ATOM 0 HA GLU A 41 21.191 7.818 -4.398 1.00 34.24 H new ATOM 0 HB2 GLU A 41 18.300 7.851 -4.007 1.00 21.22 H new ATOM 0 HB3 GLU A 41 18.721 8.562 -5.552 1.00 21.22 H new ATOM 0 HG2 GLU A 41 19.145 6.552 -6.443 1.00 34.51 H new ATOM 0 HG3 GLU A 41 20.278 6.161 -5.164 1.00 34.51 H new ATOM 495 N GLU A 42 20.962 9.890 -6.025 1.00 21.11 N ATOM 496 CA GLU A 42 21.253 11.148 -6.702 1.00 70.20 C ATOM 497 C GLU A 42 20.154 11.494 -7.702 1.00 51.04 C ATOM 498 O GLU A 42 19.575 10.612 -8.338 1.00 2.01 O ATOM 499 CB GLU A 42 22.602 11.067 -7.419 1.00 61.32 C ATOM 500 CG GLU A 42 23.520 12.241 -7.125 1.00 15.44 C ATOM 501 CD GLU A 42 22.811 13.578 -7.232 1.00 71.52 C ATOM 502 OE1 GLU A 42 22.596 14.046 -8.369 1.00 43.13 O ATOM 503 OE2 GLU A 42 22.469 14.153 -6.178 1.00 11.51 O ATOM 0 H GLU A 42 21.038 9.064 -6.618 1.00 21.11 H new ATOM 0 HA GLU A 42 21.297 11.935 -5.949 1.00 70.20 H new ATOM 0 HB2 GLU A 42 23.103 10.144 -7.129 1.00 61.32 H new ATOM 0 HB3 GLU A 42 22.430 11.012 -8.494 1.00 61.32 H new ATOM 0 HG2 GLU A 42 23.933 12.132 -6.122 1.00 15.44 H new ATOM 0 HG3 GLU A 42 24.360 12.223 -7.819 1.00 15.44 H new ATOM 510 N LYS A 43 19.869 12.785 -7.836 1.00 13.14 N ATOM 511 CA LYS A 43 18.839 13.251 -8.757 1.00 24.05 C ATOM 512 C LYS A 43 19.463 13.941 -9.965 1.00 45.43 C ATOM 513 O LYS A 43 20.682 13.892 -10.124 1.00 2.43 O ATOM 514 CB LYS A 43 17.884 14.212 -8.045 1.00 24.15 C ATOM 515 CG LYS A 43 18.513 15.551 -7.702 1.00 1.10 C ATOM 516 CD LYS A 43 17.748 16.703 -8.333 1.00 4.34 C ATOM 517 CE LYS A 43 18.074 16.844 -9.812 1.00 44.31 C ATOM 518 NZ LYS A 43 19.481 17.284 -10.031 1.00 64.51 N ATOM 0 H LYS A 43 20.338 13.528 -7.318 1.00 13.14 H new ATOM 0 HA LYS A 43 18.278 12.383 -9.104 1.00 24.05 H new ATOM 0 HB2 LYS A 43 17.013 14.381 -8.678 1.00 24.15 H new ATOM 0 HB3 LYS A 43 17.526 13.743 -7.129 1.00 24.15 H new ATOM 0 HG2 LYS A 43 18.535 15.677 -6.620 1.00 1.10 H new ATOM 0 HG3 LYS A 43 19.547 15.567 -8.046 1.00 1.10 H new ATOM 0 HD2 LYS A 43 16.677 16.541 -8.209 1.00 4.34 H new ATOM 0 HD3 LYS A 43 17.992 17.631 -7.815 1.00 4.34 H new ATOM 0 HE2 LYS A 43 17.910 15.890 -10.313 1.00 44.31 H new ATOM 0 HE3 LYS A 43 17.393 17.564 -10.267 1.00 44.31 H new ATOM 0 HZ1 LYS A 43 19.489 18.143 -10.617 1.00 64.51 H new ATOM 0 HZ2 LYS A 43 19.928 17.486 -9.114 1.00 64.51 H new ATOM 0 HZ3 LYS A 43 20.009 16.530 -10.515 1.00 64.51 H new TER 532 LYS A 43