USER MOD reduce.3.24.130724 H: found=0, std=0, add=122, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 120 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 VAL N :NH3+ 179:sc= -0.343 (180deg=-0.343) USER MOD Single : A 2 TYR OH : rot -118:sc= 1.34 USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 TYR OH : rot -71:sc= 0.435 USER MOD Single : A 11 CYS SG : rot 130:sc= -0.402 USER MOD Single : A 13 CYS SG : rot 94:sc= 1.93 USER MOD Single : A 17 ASN : amide:sc=-0.00894 X(o=-0.0089,f=0) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 1.427 0.014 0.038 1.00 53.21 N ATOM 2 CA VAL A 1 2.224 0.085 -1.181 1.00 1.54 C ATOM 3 C VAL A 1 1.415 0.668 -2.334 1.00 35.51 C ATOM 4 O VAL A 1 1.970 1.062 -3.359 1.00 63.03 O ATOM 5 CB VAL A 1 2.752 -1.303 -1.588 1.00 2.12 C ATOM 6 CG1 VAL A 1 1.601 -2.221 -1.970 1.00 23.22 C ATOM 7 CG2 VAL A 1 3.748 -1.179 -2.731 1.00 24.32 C ATOM 0 H1 VAL A 1 1.997 -0.402 0.802 1.00 53.21 H new ATOM 0 H2 VAL A 1 1.126 0.971 0.312 1.00 53.21 H new ATOM 0 H3 VAL A 1 0.588 -0.578 -0.130 1.00 53.21 H new ATOM 0 HA VAL A 1 3.070 0.739 -0.968 1.00 1.54 H new ATOM 0 HB VAL A 1 3.267 -1.742 -0.734 1.00 2.12 H new ATOM 0 HG11 VAL A 1 1.993 -3.197 -2.255 1.00 23.22 H new ATOM 0 HG12 VAL A 1 0.928 -2.334 -1.120 1.00 23.22 H new ATOM 0 HG13 VAL A 1 1.055 -1.790 -2.810 1.00 23.22 H new ATOM 0 HG21 VAL A 1 4.111 -2.169 -3.006 1.00 24.32 H new ATOM 0 HG22 VAL A 1 3.260 -0.720 -3.591 1.00 24.32 H new ATOM 0 HG23 VAL A 1 4.588 -0.559 -2.416 1.00 24.32 H new ATOM 17 N TYR A 2 0.099 0.719 -2.159 1.00 72.40 N ATOM 18 CA TYR A 2 -0.789 1.251 -3.186 1.00 64.02 C ATOM 19 C TYR A 2 -1.584 2.440 -2.656 1.00 32.21 C ATOM 20 O TYR A 2 -2.811 2.406 -2.561 1.00 33.12 O ATOM 21 CB TYR A 2 -1.744 0.163 -3.679 1.00 21.44 C ATOM 22 CG TYR A 2 -2.247 0.390 -5.086 1.00 63.23 C ATOM 23 CD1 TYR A 2 -1.538 -0.084 -6.183 1.00 72.24 C ATOM 24 CD2 TYR A 2 -3.431 1.078 -5.319 1.00 73.11 C ATOM 25 CE1 TYR A 2 -1.994 0.122 -7.471 1.00 64.11 C ATOM 26 CE2 TYR A 2 -3.895 1.287 -6.603 1.00 51.35 C ATOM 27 CZ TYR A 2 -3.173 0.808 -7.676 1.00 65.01 C ATOM 28 OH TYR A 2 -3.630 1.014 -8.957 1.00 52.13 O ATOM 0 H TYR A 2 -0.376 0.398 -1.315 1.00 72.40 H new ATOM 0 HA TYR A 2 -0.175 1.590 -4.020 1.00 64.02 H new ATOM 0 HB2 TYR A 2 -1.237 -0.801 -3.635 1.00 21.44 H new ATOM 0 HB3 TYR A 2 -2.597 0.106 -3.002 1.00 21.44 H new ATOM 0 HD1 TYR A 2 -0.615 -0.622 -6.026 1.00 72.24 H new ATOM 0 HD2 TYR A 2 -3.999 1.456 -4.482 1.00 73.11 H new ATOM 0 HE1 TYR A 2 -1.430 -0.252 -8.313 1.00 64.11 H new ATOM 0 HE2 TYR A 2 -4.818 1.823 -6.766 1.00 51.35 H new ATOM 0 HH TYR A 2 -3.676 1.976 -9.137 1.00 52.13 H new ATOM 38 N PRO A 3 -0.869 3.518 -2.302 1.00 54.33 N ATOM 39 CA PRO A 3 -1.487 4.740 -1.777 1.00 23.43 C ATOM 40 C PRO A 3 -2.280 5.492 -2.840 1.00 5.33 C ATOM 41 O PRO A 3 -2.811 6.573 -2.583 1.00 72.31 O ATOM 42 CB PRO A 3 -0.288 5.572 -1.314 1.00 73.01 C ATOM 43 CG PRO A 3 0.851 5.091 -2.145 1.00 33.50 C ATOM 44 CD PRO A 3 0.596 3.629 -2.389 1.00 24.31 C ATOM 0 HA PRO A 3 -2.206 4.526 -0.986 1.00 23.43 H new ATOM 0 HB2 PRO A 3 -0.464 6.637 -1.463 1.00 73.01 H new ATOM 0 HB3 PRO A 3 -0.092 5.427 -0.252 1.00 73.01 H new ATOM 0 HG2 PRO A 3 0.907 5.640 -3.085 1.00 33.50 H new ATOM 0 HG3 PRO A 3 1.800 5.241 -1.631 1.00 33.50 H new ATOM 0 HD2 PRO A 3 0.965 3.314 -3.365 1.00 24.31 H new ATOM 0 HD3 PRO A 3 1.091 3.005 -1.645 1.00 24.31 H new ATOM 52 N PHE A 4 -2.355 4.915 -4.034 1.00 74.32 N ATOM 53 CA PHE A 4 -3.083 5.532 -5.137 1.00 34.32 C ATOM 54 C PHE A 4 -4.582 5.562 -4.850 1.00 3.44 C ATOM 55 O PHE A 4 -5.040 6.288 -3.968 1.00 35.44 O ATOM 56 CB PHE A 4 -2.818 4.773 -6.439 1.00 3.40 C ATOM 57 CG PHE A 4 -1.358 4.549 -6.715 1.00 55.10 C ATOM 58 CD1 PHE A 4 -0.688 3.481 -6.142 1.00 63.51 C ATOM 59 CD2 PHE A 4 -0.658 5.406 -7.548 1.00 4.43 C ATOM 60 CE1 PHE A 4 0.655 3.273 -6.394 1.00 22.51 C ATOM 61 CE2 PHE A 4 0.685 5.203 -7.804 1.00 5.24 C ATOM 62 CZ PHE A 4 1.342 4.134 -7.227 1.00 3.14 C ATOM 0 H PHE A 4 -1.921 4.021 -4.263 1.00 74.32 H new ATOM 0 HA PHE A 4 -2.730 6.558 -5.243 1.00 34.32 H new ATOM 0 HB2 PHE A 4 -3.324 3.808 -6.398 1.00 3.40 H new ATOM 0 HB3 PHE A 4 -3.256 5.327 -7.269 1.00 3.40 H new ATOM 0 HD1 PHE A 4 -1.221 2.803 -5.491 1.00 63.51 H new ATOM 0 HD2 PHE A 4 -1.168 6.243 -8.003 1.00 4.43 H new ATOM 0 HE1 PHE A 4 1.167 2.438 -5.940 1.00 22.51 H new ATOM 0 HE2 PHE A 4 1.220 5.879 -8.454 1.00 5.24 H new ATOM 0 HZ PHE A 4 2.391 3.972 -7.427 1.00 3.14 H new ATOM 72 N MET A 5 -5.339 4.770 -5.602 1.00 3.22 N ATOM 73 CA MET A 5 -6.785 4.706 -5.428 1.00 32.10 C ATOM 74 C MET A 5 -7.156 4.709 -3.948 1.00 44.43 C ATOM 75 O MET A 5 -8.164 5.295 -3.553 1.00 4.01 O ATOM 76 CB MET A 5 -7.346 3.453 -6.103 1.00 53.13 C ATOM 77 CG MET A 5 -8.178 3.750 -7.340 1.00 41.35 C ATOM 78 SD MET A 5 -9.714 2.808 -7.388 1.00 32.44 S ATOM 79 CE MET A 5 -10.883 4.036 -6.811 1.00 52.33 C ATOM 0 H MET A 5 -4.975 4.164 -6.337 1.00 3.22 H new ATOM 0 HA MET A 5 -7.221 5.589 -5.895 1.00 32.10 H new ATOM 0 HB2 MET A 5 -6.520 2.798 -6.380 1.00 53.13 H new ATOM 0 HB3 MET A 5 -7.959 2.907 -5.386 1.00 53.13 H new ATOM 0 HG2 MET A 5 -8.409 4.815 -7.371 1.00 41.35 H new ATOM 0 HG3 MET A 5 -7.591 3.525 -8.230 1.00 41.35 H new ATOM 0 HE1 MET A 5 -11.883 3.603 -6.785 1.00 52.33 H new ATOM 0 HE2 MET A 5 -10.603 4.362 -5.809 1.00 52.33 H new ATOM 0 HE3 MET A 5 -10.875 4.891 -7.487 1.00 52.33 H new ATOM 89 N TRP A 6 -6.335 4.052 -3.136 1.00 53.44 N ATOM 90 CA TRP A 6 -6.578 3.980 -1.700 1.00 0.00 C ATOM 91 C TRP A 6 -7.057 5.323 -1.161 1.00 14.05 C ATOM 92 O TRP A 6 -8.237 5.495 -0.855 1.00 63.30 O ATOM 93 CB TRP A 6 -5.306 3.547 -0.968 1.00 54.14 C ATOM 94 CG TRP A 6 -5.407 2.181 -0.359 1.00 54.43 C ATOM 95 CD1 TRP A 6 -4.907 1.017 -0.869 1.00 52.55 C ATOM 96 CD2 TRP A 6 -6.050 1.838 0.873 1.00 2.13 C ATOM 97 NE1 TRP A 6 -5.200 -0.029 -0.028 1.00 51.32 N ATOM 98 CE2 TRP A 6 -5.900 0.449 1.049 1.00 64.55 C ATOM 99 CE3 TRP A 6 -6.735 2.569 1.847 1.00 53.40 C ATOM 100 CZ2 TRP A 6 -6.411 -0.221 2.157 1.00 73.33 C ATOM 101 CZ3 TRP A 6 -7.243 1.903 2.946 1.00 2.11 C ATOM 102 CH2 TRP A 6 -7.078 0.519 3.094 1.00 12.53 C ATOM 0 H TRP A 6 -5.496 3.562 -3.447 1.00 53.44 H new ATOM 0 HA TRP A 6 -7.359 3.240 -1.525 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -4.469 3.565 -1.667 1.00 54.14 H new ATOM 0 HB3 TRP A 6 -5.082 4.271 -0.184 1.00 54.14 H new ATOM 0 HD1 TRP A 6 -4.361 0.931 -1.797 1.00 52.55 H new ATOM 0 HE1 TRP A 6 -4.939 -1.003 -0.180 1.00 51.32 H new ATOM 0 HE3 TRP A 6 -6.865 3.636 1.743 1.00 53.40 H new ATOM 0 HZ2 TRP A 6 -6.285 -1.287 2.273 1.00 73.33 H new ATOM 0 HZ3 TRP A 6 -7.776 2.458 3.704 1.00 2.11 H new ATOM 0 HH2 TRP A 6 -7.486 0.027 3.965 1.00 12.53 H new ATOM 113 N GLY A 7 -6.135 6.274 -1.046 1.00 22.31 N ATOM 114 CA GLY A 7 -6.484 7.589 -0.543 1.00 41.51 C ATOM 115 C GLY A 7 -6.737 8.587 -1.656 1.00 1.11 C ATOM 116 O GLY A 7 -7.118 9.729 -1.401 1.00 21.30 O ATOM 0 H GLY A 7 -5.152 6.157 -1.292 1.00 22.31 H new ATOM 0 HA2 GLY A 7 -7.375 7.511 0.081 1.00 41.51 H new ATOM 0 HA3 GLY A 7 -5.680 7.956 0.094 1.00 41.51 H new ATOM 120 N GLY A 8 -6.523 8.156 -2.895 1.00 62.14 N ATOM 121 CA GLY A 8 -6.733 9.033 -4.033 1.00 34.44 C ATOM 122 C GLY A 8 -5.643 8.900 -5.077 1.00 4.13 C ATOM 123 O GLY A 8 -4.612 9.568 -4.995 1.00 70.44 O ATOM 0 H GLY A 8 -6.208 7.215 -3.132 1.00 62.14 H new ATOM 0 HA2 GLY A 8 -7.697 8.807 -4.488 1.00 34.44 H new ATOM 0 HA3 GLY A 8 -6.777 10.066 -3.688 1.00 34.44 H new ATOM 127 N ALA A 9 -5.869 8.035 -6.060 1.00 24.23 N ATOM 128 CA ALA A 9 -4.897 7.817 -7.124 1.00 41.12 C ATOM 129 C ALA A 9 -4.423 9.141 -7.714 1.00 2.01 C ATOM 130 O ALA A 9 -5.231 10.002 -8.062 1.00 74.30 O ATOM 131 CB ALA A 9 -5.494 6.936 -8.212 1.00 11.42 C ATOM 0 H ALA A 9 -6.717 7.474 -6.142 1.00 24.23 H new ATOM 0 HA ALA A 9 -4.033 7.310 -6.695 1.00 41.12 H new ATOM 0 HB1 ALA A 9 -4.757 6.782 -9.000 1.00 11.42 H new ATOM 0 HB2 ALA A 9 -5.777 5.973 -7.786 1.00 11.42 H new ATOM 0 HB3 ALA A 9 -6.376 7.421 -8.630 1.00 11.42 H new ATOM 137 N TYR A 10 -3.108 9.298 -7.822 1.00 72.35 N ATOM 138 CA TYR A 10 -2.526 10.519 -8.367 1.00 75.32 C ATOM 139 C TYR A 10 -1.428 10.196 -9.376 1.00 11.04 C ATOM 140 O TYR A 10 -0.587 11.041 -9.686 1.00 73.21 O ATOM 141 CB TYR A 10 -1.961 11.386 -7.241 1.00 35.11 C ATOM 142 CG TYR A 10 -1.755 10.636 -5.944 1.00 75.13 C ATOM 143 CD1 TYR A 10 -1.227 9.351 -5.939 1.00 24.10 C ATOM 144 CD2 TYR A 10 -2.090 11.211 -4.725 1.00 15.40 C ATOM 145 CE1 TYR A 10 -1.037 8.661 -4.757 1.00 12.41 C ATOM 146 CE2 TYR A 10 -1.903 10.530 -3.538 1.00 72.11 C ATOM 147 CZ TYR A 10 -1.377 9.255 -3.559 1.00 45.32 C ATOM 148 OH TYR A 10 -1.190 8.573 -2.379 1.00 62.40 O ATOM 0 H TYR A 10 -2.425 8.595 -7.539 1.00 72.35 H new ATOM 0 HA TYR A 10 -3.314 11.070 -8.880 1.00 75.32 H new ATOM 0 HB2 TYR A 10 -1.009 11.808 -7.562 1.00 35.11 H new ATOM 0 HB3 TYR A 10 -2.637 12.222 -7.064 1.00 35.11 H new ATOM 0 HD1 TYR A 10 -0.960 8.883 -6.875 1.00 24.10 H new ATOM 0 HD2 TYR A 10 -2.504 12.208 -4.705 1.00 15.40 H new ATOM 0 HE1 TYR A 10 -0.625 7.663 -4.771 1.00 12.41 H new ATOM 0 HE2 TYR A 10 -2.167 10.993 -2.599 1.00 72.11 H new ATOM 0 HH TYR A 10 -1.838 7.840 -2.318 1.00 62.40 H new ATOM 158 N CYS A 11 -1.443 8.969 -9.884 1.00 23.24 N ATOM 159 CA CYS A 11 -0.448 8.532 -10.858 1.00 13.55 C ATOM 160 C CYS A 11 -1.119 7.900 -12.073 1.00 25.44 C ATOM 161 O CYS A 11 -1.577 8.599 -12.977 1.00 22.25 O ATOM 162 CB CYS A 11 0.520 7.537 -10.218 1.00 31.44 C ATOM 163 SG CYS A 11 1.776 8.301 -9.165 1.00 34.55 S ATOM 0 H CYS A 11 -2.133 8.259 -9.638 1.00 23.24 H new ATOM 0 HA CYS A 11 0.111 9.408 -11.189 1.00 13.55 H new ATOM 0 HB2 CYS A 11 -0.050 6.822 -9.625 1.00 31.44 H new ATOM 0 HB3 CYS A 11 1.017 6.972 -11.006 1.00 31.44 H new ATOM 0 HG CYS A 11 1.806 7.695 -8.015 1.00 34.55 H new ATOM 169 N PHE A 12 -1.171 6.572 -12.088 1.00 62.24 N ATOM 170 CA PHE A 12 -1.783 5.844 -13.194 1.00 65.10 C ATOM 171 C PHE A 12 -3.169 6.398 -13.509 1.00 32.43 C ATOM 172 O PHE A 12 -3.714 6.161 -14.588 1.00 23.53 O ATOM 173 CB PHE A 12 -1.880 4.354 -12.860 1.00 22.13 C ATOM 174 CG PHE A 12 -2.916 4.040 -11.819 1.00 23.45 C ATOM 175 CD1 PHE A 12 -3.022 4.812 -10.673 1.00 73.40 C ATOM 176 CD2 PHE A 12 -3.783 2.972 -11.985 1.00 64.52 C ATOM 177 CE1 PHE A 12 -3.975 4.525 -9.713 1.00 42.31 C ATOM 178 CE2 PHE A 12 -4.737 2.681 -11.029 1.00 32.30 C ATOM 179 CZ PHE A 12 -4.833 3.458 -9.891 1.00 64.30 C ATOM 0 H PHE A 12 -0.797 5.978 -11.348 1.00 62.24 H new ATOM 0 HA PHE A 12 -1.152 5.971 -14.074 1.00 65.10 H new ATOM 0 HB2 PHE A 12 -2.111 3.800 -13.770 1.00 22.13 H new ATOM 0 HB3 PHE A 12 -0.908 4.004 -12.512 1.00 22.13 H new ATOM 0 HD1 PHE A 12 -2.353 5.647 -10.528 1.00 73.40 H new ATOM 0 HD2 PHE A 12 -3.712 2.360 -12.872 1.00 64.52 H new ATOM 0 HE1 PHE A 12 -4.048 5.135 -8.825 1.00 42.31 H new ATOM 0 HE2 PHE A 12 -5.407 1.846 -11.171 1.00 32.30 H new ATOM 0 HZ PHE A 12 -5.578 3.231 -9.142 1.00 64.30 H new ATOM 189 N CYS A 13 -3.734 7.135 -12.559 1.00 53.25 N ATOM 190 CA CYS A 13 -5.058 7.722 -12.734 1.00 12.12 C ATOM 191 C CYS A 13 -4.958 9.222 -12.991 1.00 14.24 C ATOM 192 O CYS A 13 -5.912 9.848 -13.454 1.00 34.42 O ATOM 193 CB CYS A 13 -5.922 7.460 -11.499 1.00 4.11 C ATOM 194 SG CYS A 13 -6.622 5.795 -11.428 1.00 21.34 S ATOM 0 H CYS A 13 -3.297 7.340 -11.661 1.00 53.25 H new ATOM 0 HA CYS A 13 -5.525 7.254 -13.601 1.00 12.12 H new ATOM 0 HB2 CYS A 13 -5.320 7.628 -10.606 1.00 4.11 H new ATOM 0 HB3 CYS A 13 -6.735 8.186 -11.477 1.00 4.11 H new ATOM 0 HG CYS A 13 -5.844 5.027 -10.724 1.00 21.34 H new ATOM 200 N ASP A 14 -3.799 9.793 -12.685 1.00 45.34 N ATOM 201 CA ASP A 14 -3.574 11.221 -12.883 1.00 22.34 C ATOM 202 C ASP A 14 -2.358 11.462 -13.771 1.00 63.45 C ATOM 203 O ASP A 14 -2.439 12.173 -14.772 1.00 74.14 O ATOM 204 CB ASP A 14 -3.383 11.919 -11.536 1.00 1.45 C ATOM 205 CG ASP A 14 -4.590 12.746 -11.136 1.00 25.32 C ATOM 206 OD1 ASP A 14 -5.711 12.404 -11.566 1.00 42.21 O ATOM 207 OD2 ASP A 14 -4.412 13.734 -10.393 1.00 55.54 O ATOM 0 H ASP A 14 -3.000 9.290 -12.299 1.00 45.34 H new ATOM 0 HA ASP A 14 -4.451 11.637 -13.379 1.00 22.34 H new ATOM 0 HB2 ASP A 14 -3.187 11.171 -10.767 1.00 1.45 H new ATOM 0 HB3 ASP A 14 -2.505 12.563 -11.585 1.00 1.45 H new ATOM 212 N ALA A 15 -1.230 10.865 -13.398 1.00 35.01 N ATOM 213 CA ALA A 15 0.002 11.014 -14.161 1.00 61.05 C ATOM 214 C ALA A 15 -0.276 10.999 -15.661 1.00 23.22 C ATOM 215 O ALA A 15 0.286 11.795 -16.413 1.00 34.32 O ATOM 216 CB ALA A 15 0.987 9.914 -13.794 1.00 72.20 C ATOM 0 H ALA A 15 -1.145 10.273 -12.571 1.00 35.01 H new ATOM 0 HA ALA A 15 0.442 11.979 -13.909 1.00 61.05 H new ATOM 0 HB1 ALA A 15 1.903 10.038 -14.372 1.00 72.20 H new ATOM 0 HB2 ALA A 15 1.218 9.973 -12.730 1.00 72.20 H new ATOM 0 HB3 ALA A 15 0.547 8.942 -14.016 1.00 72.20 H new ATOM 222 N GLU A 16 -1.144 10.088 -16.088 1.00 35.31 N ATOM 223 CA GLU A 16 -1.495 9.969 -17.498 1.00 45.14 C ATOM 224 C GLU A 16 -2.901 10.501 -17.757 1.00 33.05 C ATOM 225 O GLU A 16 -3.237 10.880 -18.878 1.00 21.13 O ATOM 226 CB GLU A 16 -1.398 8.510 -17.950 1.00 12.22 C ATOM 227 CG GLU A 16 -1.059 8.350 -19.422 1.00 74.32 C ATOM 228 CD GLU A 16 -1.574 7.046 -20.001 1.00 14.13 C ATOM 229 OE1 GLU A 16 -1.491 6.014 -19.302 1.00 62.13 O ATOM 230 OE2 GLU A 16 -2.060 7.058 -21.151 1.00 34.52 O ATOM 0 H GLU A 16 -1.617 9.422 -15.478 1.00 35.31 H new ATOM 0 HA GLU A 16 -0.788 10.568 -18.073 1.00 45.14 H new ATOM 0 HB2 GLU A 16 -0.639 8.004 -17.354 1.00 12.22 H new ATOM 0 HB3 GLU A 16 -2.346 8.012 -17.748 1.00 12.22 H new ATOM 0 HG2 GLU A 16 -1.483 9.184 -19.981 1.00 74.32 H new ATOM 0 HG3 GLU A 16 0.023 8.398 -19.549 1.00 74.32 H new ATOM 237 N ASN A 17 -3.720 10.525 -16.710 1.00 22.14 N ATOM 238 CA ASN A 17 -5.091 11.009 -16.822 1.00 61.13 C ATOM 239 C ASN A 17 -5.324 12.203 -15.902 1.00 3.04 C ATOM 240 O ASN A 17 -6.115 12.131 -14.960 1.00 44.33 O ATOM 241 CB ASN A 17 -6.078 9.890 -16.484 1.00 72.02 C ATOM 242 CG ASN A 17 -6.414 9.032 -17.689 1.00 13.12 C ATOM 243 OD1 ASN A 17 -6.038 7.862 -17.756 1.00 20.23 O ATOM 244 ND2 ASN A 17 -7.126 9.612 -18.648 1.00 51.20 N ATOM 0 H ASN A 17 -3.458 10.215 -15.774 1.00 22.14 H new ATOM 0 HA ASN A 17 -5.254 11.329 -17.851 1.00 61.13 H new ATOM 0 HB2 ASN A 17 -5.656 9.261 -15.700 1.00 72.02 H new ATOM 0 HB3 ASN A 17 -6.994 10.325 -16.085 1.00 72.02 H new ATOM 0 HD21 ASN A 17 -7.383 9.085 -19.483 1.00 51.20 H new ATOM 0 HD22 ASN A 17 -7.416 10.585 -18.550 1.00 51.20 H new ATOM 251 N THR A 18 -4.630 13.302 -16.180 1.00 4.21 N ATOM 252 CA THR A 18 -4.760 14.512 -15.378 1.00 24.14 C ATOM 253 C THR A 18 -6.063 15.240 -15.687 1.00 64.14 C ATOM 254 O THR A 18 -6.984 15.260 -14.871 1.00 31.51 O ATOM 255 CB THR A 18 -3.579 15.473 -15.614 1.00 71.34 C ATOM 256 OG1 THR A 18 -3.691 16.609 -14.750 1.00 31.20 O ATOM 257 CG2 THR A 18 -3.539 15.934 -17.064 1.00 30.34 C ATOM 0 H THR A 18 -3.972 13.379 -16.955 1.00 4.21 H new ATOM 0 HA THR A 18 -4.761 14.200 -14.334 1.00 24.14 H new ATOM 0 HB THR A 18 -2.655 14.939 -15.393 1.00 71.34 H new ATOM 0 HG1 THR A 18 -2.936 17.214 -14.905 1.00 31.20 H new ATOM 0 HG21 THR A 18 -2.697 16.612 -17.207 1.00 30.34 H new ATOM 0 HG22 THR A 18 -3.424 15.069 -17.718 1.00 30.34 H new ATOM 0 HG23 THR A 18 -4.467 16.452 -17.307 1.00 30.34 H new TER 265 THR A 18