USER MOD reduce.3.24.130724 H: found=0, std=0, add=265, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 268 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 ASP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= -0.128 K(o=-0.13,f=-2.2!) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot -67:sc= 0.817 USER MOD Single : A 18 HIS : no HD1:sc= -0.568 K(o=-0.57,f=-1.3) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc=0.000636 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 ASN : amide:sc= -1.53 K(o=-1.5,f=-4.2!) USER MOD Single : A 35 SER OG : rot 61:sc= 0.221 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -11.909 6.828 -5.787 1.00 0.00 N ATOM 2 CA ASP A 1 -11.848 6.323 -4.386 1.00 0.00 C ATOM 3 C ASP A 1 -10.399 6.014 -3.997 1.00 0.00 C ATOM 4 O ASP A 1 -9.701 5.297 -4.684 1.00 0.00 O ATOM 5 CB ASP A 1 -12.686 5.045 -4.386 1.00 0.00 C ATOM 6 CG ASP A 1 -13.892 5.226 -3.462 1.00 0.00 C ATOM 7 OD1 ASP A 1 -14.078 4.394 -2.592 1.00 0.00 O ATOM 8 OD2 ASP A 1 -14.611 6.196 -3.644 1.00 0.00 O ATOM 0 H1 ASP A 1 -12.897 7.034 -6.039 1.00 0.00 H new ATOM 0 H2 ASP A 1 -11.343 7.697 -5.868 1.00 0.00 H new ATOM 0 H3 ASP A 1 -11.530 6.106 -6.433 1.00 0.00 H new ATOM 0 HA ASP A 1 -12.221 7.054 -3.669 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -13.021 4.817 -5.398 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -12.082 4.201 -4.052 1.00 0.00 H new ATOM 16 N CYS A 2 -9.944 6.549 -2.896 1.00 0.00 N ATOM 17 CA CYS A 2 -8.543 6.284 -2.463 1.00 0.00 C ATOM 18 C CYS A 2 -8.467 4.969 -1.689 1.00 0.00 C ATOM 19 O CYS A 2 -9.471 4.384 -1.335 1.00 0.00 O ATOM 20 CB CYS A 2 -8.183 7.452 -1.544 1.00 0.00 C ATOM 21 SG CYS A 2 -6.749 8.331 -2.208 1.00 0.00 S ATOM 0 H CYS A 2 -10.482 7.157 -2.279 1.00 0.00 H new ATOM 0 HA CYS A 2 -7.863 6.200 -3.311 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -9.030 8.132 -1.456 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -7.964 7.084 -0.542 1.00 0.00 H new ATOM 26 N VAL A 3 -7.281 4.504 -1.419 1.00 0.00 N ATOM 27 CA VAL A 3 -7.134 3.233 -0.661 1.00 0.00 C ATOM 28 C VAL A 3 -6.249 3.470 0.563 1.00 0.00 C ATOM 29 O VAL A 3 -5.355 4.291 0.542 1.00 0.00 O ATOM 30 CB VAL A 3 -6.469 2.263 -1.636 1.00 0.00 C ATOM 31 CG1 VAL A 3 -6.633 0.836 -1.120 1.00 0.00 C ATOM 32 CG2 VAL A 3 -7.139 2.380 -3.007 1.00 0.00 C ATOM 0 H VAL A 3 -6.405 4.950 -1.691 1.00 0.00 H new ATOM 0 HA VAL A 3 -8.086 2.843 -0.300 1.00 0.00 H new ATOM 0 HB VAL A 3 -5.410 2.505 -1.723 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -6.159 0.142 -1.814 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -6.163 0.747 -0.140 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -7.694 0.599 -1.037 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -6.665 1.688 -3.704 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -8.198 2.136 -2.917 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -7.032 3.399 -3.378 1.00 0.00 H new ATOM 42 N ARG A 4 -6.498 2.771 1.637 1.00 0.00 N ATOM 43 CA ARG A 4 -5.676 2.981 2.863 1.00 0.00 C ATOM 44 C ARG A 4 -4.674 1.838 3.055 1.00 0.00 C ATOM 45 O ARG A 4 -4.473 1.012 2.188 1.00 0.00 O ATOM 46 CB ARG A 4 -6.684 3.009 4.013 1.00 0.00 C ATOM 47 CG ARG A 4 -7.514 1.725 3.996 1.00 0.00 C ATOM 48 CD ARG A 4 -7.519 1.103 5.395 1.00 0.00 C ATOM 49 NE ARG A 4 -8.518 0.003 5.319 1.00 0.00 N ATOM 50 CZ ARG A 4 -8.318 -1.107 5.980 1.00 0.00 C ATOM 51 NH1 ARG A 4 -7.672 -1.085 7.114 1.00 0.00 N ATOM 52 NH2 ARG A 4 -8.760 -2.237 5.503 1.00 0.00 N ATOM 0 H ARG A 4 -7.231 2.067 1.719 1.00 0.00 H new ATOM 0 HA ARG A 4 -5.089 3.898 2.805 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -6.162 3.105 4.965 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -7.336 3.877 3.918 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -8.534 1.943 3.679 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -7.100 1.021 3.275 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -6.533 0.724 5.663 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -7.795 1.836 6.153 1.00 0.00 H new ATOM 0 HE ARG A 4 -9.358 0.115 4.752 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -7.323 -0.201 7.485 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -7.516 -1.951 7.629 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -9.261 -2.254 4.615 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -8.604 -3.104 6.018 1.00 0.00 H new ATOM 66 N PHE A 5 -4.040 1.804 4.195 1.00 0.00 N ATOM 67 CA PHE A 5 -3.033 0.742 4.484 1.00 0.00 C ATOM 68 C PHE A 5 -3.508 -0.627 3.980 1.00 0.00 C ATOM 69 O PHE A 5 -4.608 -1.058 4.260 1.00 0.00 O ATOM 70 CB PHE A 5 -2.910 0.742 6.009 1.00 0.00 C ATOM 71 CG PHE A 5 -1.466 0.553 6.404 1.00 0.00 C ATOM 72 CD1 PHE A 5 -0.621 -0.237 5.617 1.00 0.00 C ATOM 73 CD2 PHE A 5 -0.972 1.174 7.559 1.00 0.00 C ATOM 74 CE1 PHE A 5 0.719 -0.412 5.987 1.00 0.00 C ATOM 75 CE2 PHE A 5 0.368 1.000 7.927 1.00 0.00 C ATOM 76 CZ PHE A 5 1.214 0.208 7.141 1.00 0.00 C ATOM 0 H PHE A 5 -4.179 2.476 4.949 1.00 0.00 H new ATOM 0 HA PHE A 5 -2.083 0.932 3.985 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -3.288 1.681 6.414 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -3.520 -0.056 6.432 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -1.001 -0.712 4.725 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -1.624 1.786 8.165 1.00 0.00 H new ATOM 0 HE1 PHE A 5 1.370 -1.025 5.382 1.00 0.00 H new ATOM 0 HE2 PHE A 5 0.749 1.477 8.818 1.00 0.00 H new ATOM 0 HZ PHE A 5 2.248 0.075 7.425 1.00 0.00 H new ATOM 86 N TRP A 6 -2.669 -1.320 3.253 1.00 0.00 N ATOM 87 CA TRP A 6 -3.046 -2.670 2.740 1.00 0.00 C ATOM 88 C TRP A 6 -4.253 -2.585 1.806 1.00 0.00 C ATOM 89 O TRP A 6 -5.365 -2.909 2.165 1.00 0.00 O ATOM 90 CB TRP A 6 -3.375 -3.492 3.988 1.00 0.00 C ATOM 91 CG TRP A 6 -2.310 -3.280 5.017 1.00 0.00 C ATOM 92 CD1 TRP A 6 -2.430 -2.477 6.099 1.00 0.00 C ATOM 93 CD2 TRP A 6 -0.972 -3.858 5.084 1.00 0.00 C ATOM 94 NE1 TRP A 6 -1.250 -2.521 6.820 1.00 0.00 N ATOM 95 CE2 TRP A 6 -0.324 -3.359 6.236 1.00 0.00 C ATOM 96 CE3 TRP A 6 -0.266 -4.755 4.264 1.00 0.00 C ATOM 97 CZ2 TRP A 6 0.978 -3.738 6.565 1.00 0.00 C ATOM 98 CZ3 TRP A 6 1.043 -5.139 4.592 1.00 0.00 C ATOM 99 CH2 TRP A 6 1.664 -4.630 5.741 1.00 0.00 C ATOM 0 H TRP A 6 -1.734 -1.006 2.992 1.00 0.00 H new ATOM 0 HA TRP A 6 -2.244 -3.121 2.155 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -4.345 -3.196 4.387 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -3.444 -4.549 3.733 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -3.303 -1.897 6.358 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -1.085 -1.997 7.679 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -0.734 -5.151 3.375 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 1.451 -3.343 7.452 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 1.575 -5.831 3.956 1.00 0.00 H new ATOM 0 HH2 TRP A 6 2.672 -4.928 5.988 1.00 0.00 H new ATOM 110 N GLY A 7 -4.017 -2.163 0.598 1.00 0.00 N ATOM 111 CA GLY A 7 -5.112 -2.061 -0.399 1.00 0.00 C ATOM 112 C GLY A 7 -4.591 -2.567 -1.744 1.00 0.00 C ATOM 113 O GLY A 7 -3.640 -2.044 -2.285 1.00 0.00 O ATOM 0 H GLY A 7 -3.099 -1.881 0.256 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.971 -2.650 -0.080 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.449 -1.028 -0.487 1.00 0.00 H new ATOM 117 N LYS A 8 -5.198 -3.594 -2.271 1.00 0.00 N ATOM 118 CA LYS A 8 -4.738 -4.165 -3.574 1.00 0.00 C ATOM 119 C LYS A 8 -4.280 -3.054 -4.521 1.00 0.00 C ATOM 120 O LYS A 8 -5.022 -2.148 -4.844 1.00 0.00 O ATOM 121 CB LYS A 8 -5.967 -4.878 -4.141 1.00 0.00 C ATOM 122 CG LYS A 8 -5.534 -6.171 -4.834 1.00 0.00 C ATOM 123 CD LYS A 8 -5.062 -7.180 -3.784 1.00 0.00 C ATOM 124 CE LYS A 8 -5.950 -8.424 -3.835 1.00 0.00 C ATOM 125 NZ LYS A 8 -5.033 -9.562 -3.540 1.00 0.00 N ATOM 0 H LYS A 8 -5.999 -4.068 -1.854 1.00 0.00 H new ATOM 0 HA LYS A 8 -3.889 -4.837 -3.450 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -6.672 -5.101 -3.341 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -6.483 -4.229 -4.849 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -6.365 -6.586 -5.405 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -4.732 -5.965 -5.543 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -4.023 -7.454 -3.969 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -5.102 -6.733 -2.791 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -6.755 -8.365 -3.102 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -6.417 -8.536 -4.813 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -5.569 -10.453 -3.557 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -4.281 -9.597 -4.257 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -4.609 -9.431 -2.600 1.00 0.00 H new ATOM 139 N CYS A 9 -3.050 -3.119 -4.955 1.00 0.00 N ATOM 140 CA CYS A 9 -2.516 -2.072 -5.870 1.00 0.00 C ATOM 141 C CYS A 9 -1.479 -2.685 -6.819 1.00 0.00 C ATOM 142 O CYS A 9 -0.976 -3.766 -6.589 1.00 0.00 O ATOM 143 CB CYS A 9 -1.862 -1.048 -4.936 1.00 0.00 C ATOM 144 SG CYS A 9 -0.717 0.003 -5.866 1.00 0.00 S ATOM 0 H CYS A 9 -2.389 -3.857 -4.713 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.287 -1.622 -6.496 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.629 -0.434 -4.463 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.328 -1.562 -4.137 1.00 0.00 H new ATOM 149 N SER A 10 -1.157 -1.998 -7.880 1.00 0.00 N ATOM 150 CA SER A 10 -0.152 -2.535 -8.844 1.00 0.00 C ATOM 151 C SER A 10 1.004 -1.543 -9.002 1.00 0.00 C ATOM 152 O SER A 10 2.162 -1.907 -8.941 1.00 0.00 O ATOM 153 CB SER A 10 -0.908 -2.690 -10.162 1.00 0.00 C ATOM 154 OG SER A 10 -1.436 -4.007 -10.249 1.00 0.00 O ATOM 0 H SER A 10 -1.546 -1.087 -8.123 1.00 0.00 H new ATOM 0 HA SER A 10 0.279 -3.479 -8.510 1.00 0.00 H new ATOM 0 HB2 SER A 10 -1.714 -1.958 -10.220 1.00 0.00 H new ATOM 0 HB3 SER A 10 -0.241 -2.497 -11.002 1.00 0.00 H new ATOM 0 HG SER A 10 -1.923 -4.109 -11.093 1.00 0.00 H new ATOM 160 N GLN A 11 0.697 -0.292 -9.204 1.00 0.00 N ATOM 161 CA GLN A 11 1.773 0.726 -9.363 1.00 0.00 C ATOM 162 C GLN A 11 1.416 1.994 -8.582 1.00 0.00 C ATOM 163 O GLN A 11 0.467 2.017 -7.823 1.00 0.00 O ATOM 164 CB GLN A 11 1.825 1.015 -10.863 1.00 0.00 C ATOM 165 CG GLN A 11 3.163 0.539 -11.431 1.00 0.00 C ATOM 166 CD GLN A 11 3.430 1.237 -12.766 1.00 0.00 C ATOM 167 OE1 GLN A 11 2.932 2.318 -13.011 1.00 0.00 O ATOM 168 NE2 GLN A 11 4.198 0.660 -13.650 1.00 0.00 N ATOM 0 H GLN A 11 -0.255 0.070 -9.266 1.00 0.00 H new ATOM 0 HA GLN A 11 2.733 0.378 -8.983 1.00 0.00 H new ATOM 0 HB2 GLN A 11 1.003 0.510 -11.370 1.00 0.00 H new ATOM 0 HB3 GLN A 11 1.702 2.083 -11.042 1.00 0.00 H new ATOM 0 HG2 GLN A 11 3.967 0.757 -10.728 1.00 0.00 H new ATOM 0 HG3 GLN A 11 3.147 -0.542 -11.571 1.00 0.00 H new ATOM 0 HE21 GLN A 11 4.617 -0.247 -13.447 1.00 0.00 H new ATOM 0 HE22 GLN A 11 4.379 1.117 -14.544 1.00 0.00 H new ATOM 177 N THR A 12 2.164 3.047 -8.760 1.00 0.00 N ATOM 178 CA THR A 12 1.858 4.309 -8.023 1.00 0.00 C ATOM 179 C THR A 12 0.683 5.029 -8.680 1.00 0.00 C ATOM 180 O THR A 12 0.859 5.881 -9.527 1.00 0.00 O ATOM 181 CB THR A 12 3.131 5.151 -8.126 1.00 0.00 C ATOM 182 OG1 THR A 12 4.224 4.424 -7.585 1.00 0.00 O ATOM 183 CG2 THR A 12 2.948 6.454 -7.346 1.00 0.00 C ATOM 0 H THR A 12 2.972 3.090 -9.381 1.00 0.00 H new ATOM 0 HA THR A 12 1.578 4.124 -6.986 1.00 0.00 H new ATOM 0 HB THR A 12 3.330 5.381 -9.173 1.00 0.00 H new ATOM 0 HG1 THR A 12 5.040 4.962 -7.652 1.00 0.00 H new ATOM 0 HG21 THR A 12 3.856 7.053 -7.420 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.110 7.013 -7.762 1.00 0.00 H new ATOM 0 HG23 THR A 12 2.748 6.226 -6.299 1.00 0.00 H new ATOM 191 N SER A 13 -0.518 4.687 -8.296 1.00 0.00 N ATOM 192 CA SER A 13 -1.708 5.346 -8.904 1.00 0.00 C ATOM 193 C SER A 13 -2.992 4.629 -8.473 1.00 0.00 C ATOM 194 O SER A 13 -3.920 4.482 -9.245 1.00 0.00 O ATOM 195 CB SER A 13 -1.497 5.215 -10.408 1.00 0.00 C ATOM 196 OG SER A 13 -2.746 5.330 -11.076 1.00 0.00 O ATOM 0 H SER A 13 -0.725 3.981 -7.589 1.00 0.00 H new ATOM 0 HA SER A 13 -1.812 6.386 -8.594 1.00 0.00 H new ATOM 0 HB2 SER A 13 -0.813 5.988 -10.758 1.00 0.00 H new ATOM 0 HB3 SER A 13 -1.037 4.254 -10.639 1.00 0.00 H new ATOM 0 HG SER A 13 -3.310 4.562 -10.849 1.00 0.00 H new ATOM 202 N ASP A 14 -3.050 4.180 -7.249 1.00 0.00 N ATOM 203 CA ASP A 14 -4.274 3.471 -6.773 1.00 0.00 C ATOM 204 C ASP A 14 -4.673 3.981 -5.384 1.00 0.00 C ATOM 205 O ASP A 14 -5.714 4.580 -5.208 1.00 0.00 O ATOM 206 CB ASP A 14 -3.884 1.995 -6.712 1.00 0.00 C ATOM 207 CG ASP A 14 -4.734 1.201 -7.707 1.00 0.00 C ATOM 208 OD1 ASP A 14 -4.284 1.019 -8.826 1.00 0.00 O ATOM 209 OD2 ASP A 14 -5.818 0.788 -7.332 1.00 0.00 O ATOM 0 H ASP A 14 -2.305 4.273 -6.558 1.00 0.00 H new ATOM 0 HA ASP A 14 -5.128 3.637 -7.430 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -2.826 1.877 -6.946 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -4.032 1.610 -5.703 1.00 0.00 H new ATOM 215 N CYS A 15 -3.851 3.748 -4.394 1.00 0.00 N ATOM 216 CA CYS A 15 -4.189 4.224 -3.021 1.00 0.00 C ATOM 217 C CYS A 15 -3.911 5.725 -2.901 1.00 0.00 C ATOM 218 O CYS A 15 -3.583 6.382 -3.868 1.00 0.00 O ATOM 219 CB CYS A 15 -3.278 3.429 -2.085 1.00 0.00 C ATOM 220 SG CYS A 15 -1.567 3.990 -2.279 1.00 0.00 S ATOM 0 H CYS A 15 -2.964 3.251 -4.477 1.00 0.00 H new ATOM 0 HA CYS A 15 -5.242 4.076 -2.780 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.599 3.560 -1.052 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.350 2.365 -2.309 1.00 0.00 H new ATOM 225 N CYS A 16 -4.044 6.273 -1.725 1.00 0.00 N ATOM 226 CA CYS A 16 -3.792 7.733 -1.556 1.00 0.00 C ATOM 227 C CYS A 16 -2.286 8.026 -1.484 1.00 0.00 C ATOM 228 O CYS A 16 -1.490 7.130 -1.282 1.00 0.00 O ATOM 229 CB CYS A 16 -4.463 8.104 -0.240 1.00 0.00 C ATOM 230 SG CYS A 16 -5.895 9.157 -0.575 1.00 0.00 S ATOM 0 H CYS A 16 -4.315 5.776 -0.876 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.183 8.307 -2.396 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.775 7.203 0.289 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.757 8.625 0.407 1.00 0.00 H new ATOM 235 N PRO A 17 -1.950 9.281 -1.657 1.00 0.00 N ATOM 236 CA PRO A 17 -0.531 9.716 -1.617 1.00 0.00 C ATOM 237 C PRO A 17 0.091 9.446 -0.248 1.00 0.00 C ATOM 238 O PRO A 17 1.287 9.565 -0.067 1.00 0.00 O ATOM 239 CB PRO A 17 -0.636 11.228 -1.855 1.00 0.00 C ATOM 240 CG PRO A 17 -2.118 11.601 -2.032 1.00 0.00 C ATOM 241 CD PRO A 17 -2.967 10.333 -1.901 1.00 0.00 C ATOM 0 HA PRO A 17 0.094 9.193 -2.341 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -0.208 11.773 -1.014 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -0.067 11.511 -2.741 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -2.415 12.333 -1.281 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -2.277 12.062 -3.007 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -3.679 10.406 -1.079 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -3.543 10.137 -2.805 1.00 0.00 H new ATOM 249 N HIS A 18 -0.707 9.115 0.724 1.00 0.00 N ATOM 250 CA HIS A 18 -0.146 8.874 2.079 1.00 0.00 C ATOM 251 C HIS A 18 0.380 7.442 2.195 1.00 0.00 C ATOM 252 O HIS A 18 0.777 7.000 3.254 1.00 0.00 O ATOM 253 CB HIS A 18 -1.311 9.115 3.025 1.00 0.00 C ATOM 254 CG HIS A 18 -0.972 10.276 3.911 1.00 0.00 C ATOM 255 ND1 HIS A 18 -1.071 10.216 5.291 1.00 0.00 N ATOM 256 CD2 HIS A 18 -0.533 11.542 3.617 1.00 0.00 C ATOM 257 CE1 HIS A 18 -0.698 11.417 5.775 1.00 0.00 C ATOM 258 NE2 HIS A 18 -0.360 12.263 4.796 1.00 0.00 N ATOM 0 H HIS A 18 -1.717 9.001 0.641 1.00 0.00 H new ATOM 0 HA HIS A 18 0.699 9.524 2.305 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -2.220 9.322 2.461 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -1.503 8.225 3.624 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -0.349 11.922 2.623 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -0.675 11.666 6.826 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -0.044 13.228 4.892 1.00 0.00 H new ATOM 267 N LEU A 19 0.392 6.720 1.109 1.00 0.00 N ATOM 268 CA LEU A 19 0.898 5.319 1.145 1.00 0.00 C ATOM 269 C LEU A 19 1.681 5.016 -0.135 1.00 0.00 C ATOM 270 O LEU A 19 1.879 5.876 -0.971 1.00 0.00 O ATOM 271 CB LEU A 19 -0.354 4.446 1.228 1.00 0.00 C ATOM 272 CG LEU A 19 -1.202 4.885 2.422 1.00 0.00 C ATOM 273 CD1 LEU A 19 -2.320 5.812 1.941 1.00 0.00 C ATOM 274 CD2 LEU A 19 -1.814 3.654 3.094 1.00 0.00 C ATOM 0 H LEU A 19 0.072 7.041 0.195 1.00 0.00 H new ATOM 0 HA LEU A 19 1.571 5.141 1.984 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -0.931 4.531 0.307 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.073 3.398 1.333 1.00 0.00 H new ATOM 0 HG LEU A 19 -0.574 5.415 3.138 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -2.925 6.125 2.792 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -1.885 6.689 1.463 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -2.948 5.283 1.225 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -2.419 3.967 3.945 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -2.442 3.123 2.378 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -1.018 2.994 3.438 1.00 0.00 H new ATOM 286 N ALA A 20 2.127 3.800 -0.301 1.00 0.00 N ATOM 287 CA ALA A 20 2.893 3.451 -1.529 1.00 0.00 C ATOM 288 C ALA A 20 2.598 2.007 -1.936 1.00 0.00 C ATOM 289 O ALA A 20 2.227 1.189 -1.120 1.00 0.00 O ATOM 290 CB ALA A 20 4.363 3.610 -1.141 1.00 0.00 C ATOM 0 H ALA A 20 1.994 3.035 0.360 1.00 0.00 H new ATOM 0 HA ALA A 20 2.628 4.083 -2.376 1.00 0.00 H new ATOM 0 HB1 ALA A 20 4.993 3.369 -1.997 1.00 0.00 H new ATOM 0 HB2 ALA A 20 4.548 4.639 -0.832 1.00 0.00 H new ATOM 0 HB3 ALA A 20 4.597 2.936 -0.317 1.00 0.00 H new ATOM 296 N CYS A 21 2.752 1.687 -3.190 1.00 0.00 N ATOM 297 CA CYS A 21 2.474 0.295 -3.637 1.00 0.00 C ATOM 298 C CYS A 21 3.686 -0.598 -3.379 1.00 0.00 C ATOM 299 O CYS A 21 4.423 -0.941 -4.281 1.00 0.00 O ATOM 300 CB CYS A 21 2.193 0.415 -5.135 1.00 0.00 C ATOM 301 SG CYS A 21 1.075 -0.910 -5.654 1.00 0.00 S ATOM 0 H CYS A 21 3.058 2.327 -3.923 1.00 0.00 H new ATOM 0 HA CYS A 21 1.638 -0.155 -3.101 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.749 1.386 -5.355 1.00 0.00 H new ATOM 0 HB3 CYS A 21 3.126 0.357 -5.696 1.00 0.00 H new ATOM 306 N LYS A 22 3.894 -0.982 -2.149 1.00 0.00 N ATOM 307 CA LYS A 22 5.053 -1.859 -1.830 1.00 0.00 C ATOM 308 C LYS A 22 4.632 -3.326 -1.924 1.00 0.00 C ATOM 309 O LYS A 22 3.524 -3.692 -1.585 1.00 0.00 O ATOM 310 CB LYS A 22 5.449 -1.497 -0.398 1.00 0.00 C ATOM 311 CG LYS A 22 5.645 0.017 -0.291 1.00 0.00 C ATOM 312 CD LYS A 22 6.316 0.355 1.041 1.00 0.00 C ATOM 313 CE LYS A 22 7.255 1.548 0.853 1.00 0.00 C ATOM 314 NZ LYS A 22 8.543 0.958 0.392 1.00 0.00 N ATOM 0 H LYS A 22 3.311 -0.726 -1.352 1.00 0.00 H new ATOM 0 HA LYS A 22 5.885 -1.720 -2.521 1.00 0.00 H new ATOM 0 HB2 LYS A 22 4.677 -1.825 0.298 1.00 0.00 H new ATOM 0 HB3 LYS A 22 6.368 -2.014 -0.122 1.00 0.00 H new ATOM 0 HG2 LYS A 22 6.257 0.374 -1.119 1.00 0.00 H new ATOM 0 HG3 LYS A 22 4.683 0.524 -0.364 1.00 0.00 H new ATOM 0 HD2 LYS A 22 5.561 0.588 1.792 1.00 0.00 H new ATOM 0 HD3 LYS A 22 6.874 -0.506 1.408 1.00 0.00 H new ATOM 0 HE2 LYS A 22 6.858 2.250 0.120 1.00 0.00 H new ATOM 0 HE3 LYS A 22 7.385 2.099 1.785 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 9.238 1.717 0.241 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 8.901 0.299 1.113 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 8.391 0.446 -0.500 1.00 0.00 H new ATOM 328 N SER A 23 5.508 -4.167 -2.394 1.00 0.00 N ATOM 329 CA SER A 23 5.167 -5.614 -2.528 1.00 0.00 C ATOM 330 C SER A 23 6.266 -6.494 -1.926 1.00 0.00 C ATOM 331 O SER A 23 6.913 -7.259 -2.618 1.00 0.00 O ATOM 332 CB SER A 23 5.056 -5.856 -4.032 1.00 0.00 C ATOM 333 OG SER A 23 3.703 -5.705 -4.437 1.00 0.00 O ATOM 0 H SER A 23 6.450 -3.916 -2.693 1.00 0.00 H new ATOM 0 HA SER A 23 4.247 -5.863 -1.999 1.00 0.00 H new ATOM 0 HB2 SER A 23 5.689 -5.152 -4.572 1.00 0.00 H new ATOM 0 HB3 SER A 23 5.411 -6.857 -4.277 1.00 0.00 H new ATOM 0 HG SER A 23 3.631 -5.858 -5.402 1.00 0.00 H new ATOM 339 N LYS A 24 6.479 -6.402 -0.643 1.00 0.00 N ATOM 340 CA LYS A 24 7.526 -7.243 0.005 1.00 0.00 C ATOM 341 C LYS A 24 6.905 -8.021 1.164 1.00 0.00 C ATOM 342 O LYS A 24 7.569 -8.390 2.115 1.00 0.00 O ATOM 343 CB LYS A 24 8.571 -6.254 0.517 1.00 0.00 C ATOM 344 CG LYS A 24 9.133 -5.450 -0.658 1.00 0.00 C ATOM 345 CD LYS A 24 10.283 -4.567 -0.171 1.00 0.00 C ATOM 346 CE LYS A 24 11.590 -5.030 -0.816 1.00 0.00 C ATOM 347 NZ LYS A 24 12.163 -3.807 -1.444 1.00 0.00 N ATOM 0 H LYS A 24 5.973 -5.780 -0.013 1.00 0.00 H new ATOM 0 HA LYS A 24 7.965 -7.970 -0.678 1.00 0.00 H new ATOM 0 HB2 LYS A 24 8.123 -5.583 1.250 1.00 0.00 H new ATOM 0 HB3 LYS A 24 9.375 -6.788 1.024 1.00 0.00 H new ATOM 0 HG2 LYS A 24 9.484 -6.125 -1.439 1.00 0.00 H new ATOM 0 HG3 LYS A 24 8.349 -4.834 -1.098 1.00 0.00 H new ATOM 0 HD2 LYS A 24 10.089 -3.525 -0.426 1.00 0.00 H new ATOM 0 HD3 LYS A 24 10.362 -4.620 0.915 1.00 0.00 H new ATOM 0 HE2 LYS A 24 12.270 -5.448 -0.074 1.00 0.00 H new ATOM 0 HE3 LYS A 24 11.410 -5.808 -1.558 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 13.063 -4.044 -1.908 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 11.497 -3.435 -2.151 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 12.330 -3.087 -0.713 1.00 0.00 H new ATOM 361 N TRP A 25 5.624 -8.261 1.092 1.00 0.00 N ATOM 362 CA TRP A 25 4.918 -9.002 2.176 1.00 0.00 C ATOM 363 C TRP A 25 3.395 -8.866 1.983 1.00 0.00 C ATOM 364 O TRP A 25 2.706 -9.861 1.878 1.00 0.00 O ATOM 365 CB TRP A 25 5.393 -8.352 3.485 1.00 0.00 C ATOM 366 CG TRP A 25 4.376 -8.546 4.561 1.00 0.00 C ATOM 367 CD1 TRP A 25 3.741 -7.545 5.207 1.00 0.00 C ATOM 368 CD2 TRP A 25 3.875 -9.789 5.132 1.00 0.00 C ATOM 369 NE1 TRP A 25 2.874 -8.093 6.138 1.00 0.00 N ATOM 370 CE2 TRP A 25 2.921 -9.473 6.129 1.00 0.00 C ATOM 371 CE3 TRP A 25 4.148 -11.145 4.882 1.00 0.00 C ATOM 372 CZ2 TRP A 25 2.263 -10.466 6.855 1.00 0.00 C ATOM 373 CZ3 TRP A 25 3.489 -12.151 5.610 1.00 0.00 C ATOM 374 CH2 TRP A 25 2.548 -11.811 6.594 1.00 0.00 C ATOM 0 H TRP A 25 5.028 -7.971 0.317 1.00 0.00 H new ATOM 0 HA TRP A 25 5.136 -10.070 2.177 1.00 0.00 H new ATOM 0 HB2 TRP A 25 6.344 -8.789 3.791 1.00 0.00 H new ATOM 0 HB3 TRP A 25 5.567 -7.288 3.328 1.00 0.00 H new ATOM 0 HD1 TRP A 25 3.885 -6.490 5.027 1.00 0.00 H new ATOM 0 HE1 TRP A 25 2.274 -7.544 6.755 1.00 0.00 H new ATOM 0 HE3 TRP A 25 4.869 -11.416 4.125 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 1.540 -10.199 7.612 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 3.708 -13.190 5.411 1.00 0.00 H new ATOM 0 HH2 TRP A 25 2.044 -12.587 7.150 1.00 0.00 H new ATOM 385 N PRO A 26 2.911 -7.643 1.919 1.00 0.00 N ATOM 386 CA PRO A 26 1.460 -7.409 1.711 1.00 0.00 C ATOM 387 C PRO A 26 0.974 -8.112 0.440 1.00 0.00 C ATOM 388 O PRO A 26 -0.182 -8.469 0.320 1.00 0.00 O ATOM 389 CB PRO A 26 1.388 -5.894 1.548 1.00 0.00 C ATOM 390 CG PRO A 26 2.803 -5.306 1.692 1.00 0.00 C ATOM 391 CD PRO A 26 3.768 -6.437 2.054 1.00 0.00 C ATOM 0 HA PRO A 26 0.837 -7.791 2.520 1.00 0.00 H new ATOM 0 HB2 PRO A 26 0.972 -5.640 0.573 1.00 0.00 H new ATOM 0 HB3 PRO A 26 0.724 -5.466 2.299 1.00 0.00 H new ATOM 0 HG2 PRO A 26 3.111 -4.829 0.761 1.00 0.00 H new ATOM 0 HG3 PRO A 26 2.816 -4.536 2.464 1.00 0.00 H new ATOM 0 HD2 PRO A 26 4.625 -6.470 1.382 1.00 0.00 H new ATOM 0 HD3 PRO A 26 4.160 -6.328 3.065 1.00 0.00 H new ATOM 399 N ARG A 27 1.854 -8.318 -0.499 1.00 0.00 N ATOM 400 CA ARG A 27 1.481 -9.012 -1.766 1.00 0.00 C ATOM 401 C ARG A 27 0.493 -8.196 -2.620 1.00 0.00 C ATOM 402 O ARG A 27 -0.698 -8.431 -2.609 1.00 0.00 O ATOM 403 CB ARG A 27 0.857 -10.339 -1.330 1.00 0.00 C ATOM 404 CG ARG A 27 1.897 -11.453 -1.472 1.00 0.00 C ATOM 405 CD ARG A 27 1.531 -12.616 -0.544 1.00 0.00 C ATOM 406 NE ARG A 27 0.092 -12.890 -0.817 1.00 0.00 N ATOM 407 CZ ARG A 27 -0.634 -13.514 0.071 1.00 0.00 C ATOM 408 NH1 ARG A 27 -0.166 -14.579 0.661 1.00 0.00 N ATOM 409 NH2 ARG A 27 -1.826 -13.073 0.366 1.00 0.00 N ATOM 0 H ARG A 27 2.831 -8.031 -0.443 1.00 0.00 H new ATOM 0 HA ARG A 27 2.356 -9.152 -2.401 1.00 0.00 H new ATOM 0 HB2 ARG A 27 0.516 -10.273 -0.297 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -0.018 -10.562 -1.941 1.00 0.00 H new ATOM 0 HG2 ARG A 27 1.938 -11.797 -2.505 1.00 0.00 H new ATOM 0 HG3 ARG A 27 2.888 -11.074 -1.223 1.00 0.00 H new ATOM 0 HD2 ARG A 27 2.145 -13.493 -0.749 1.00 0.00 H new ATOM 0 HD3 ARG A 27 1.691 -12.352 0.501 1.00 0.00 H new ATOM 0 HE ARG A 27 -0.326 -12.590 -1.698 1.00 0.00 H new ATOM 0 HH11 ARG A 27 0.766 -14.923 0.428 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -0.732 -15.068 1.355 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -2.191 -12.241 -0.097 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -2.393 -13.561 1.060 1.00 0.00 H new ATOM 423 N ASN A 28 1.004 -7.280 -3.405 1.00 0.00 N ATOM 424 CA ASN A 28 0.143 -6.473 -4.335 1.00 0.00 C ATOM 425 C ASN A 28 -0.836 -5.525 -3.621 1.00 0.00 C ATOM 426 O ASN A 28 -2.035 -5.678 -3.730 1.00 0.00 O ATOM 427 CB ASN A 28 -0.638 -7.513 -5.139 1.00 0.00 C ATOM 428 CG ASN A 28 0.322 -8.597 -5.639 1.00 0.00 C ATOM 429 OD1 ASN A 28 0.581 -9.561 -4.948 1.00 0.00 O ATOM 430 ND2 ASN A 28 0.865 -8.473 -6.820 1.00 0.00 N ATOM 0 H ASN A 28 1.997 -7.051 -3.444 1.00 0.00 H new ATOM 0 HA ASN A 28 0.768 -5.818 -4.942 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -1.416 -7.959 -4.519 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -1.137 -7.036 -5.983 1.00 0.00 H new ATOM 0 HD21 ASN A 28 1.508 -9.187 -7.163 1.00 0.00 H new ATOM 0 HD22 ASN A 28 0.646 -7.662 -7.399 1.00 0.00 H new ATOM 437 N ILE A 29 -0.344 -4.514 -2.953 1.00 0.00 N ATOM 438 CA ILE A 29 -1.260 -3.522 -2.299 1.00 0.00 C ATOM 439 C ILE A 29 -0.506 -2.220 -2.029 1.00 0.00 C ATOM 440 O ILE A 29 0.632 -2.049 -2.415 1.00 0.00 O ATOM 441 CB ILE A 29 -1.733 -4.118 -0.974 1.00 0.00 C ATOM 442 CG1 ILE A 29 -0.566 -4.148 0.011 1.00 0.00 C ATOM 443 CG2 ILE A 29 -2.262 -5.540 -1.179 1.00 0.00 C ATOM 444 CD1 ILE A 29 -0.456 -2.810 0.736 1.00 0.00 C ATOM 0 H ILE A 29 0.652 -4.329 -2.830 1.00 0.00 H new ATOM 0 HA ILE A 29 -2.109 -3.309 -2.949 1.00 0.00 H new ATOM 0 HB ILE A 29 -2.539 -3.500 -0.580 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -0.711 -4.951 0.734 1.00 0.00 H new ATOM 0 HG13 ILE A 29 0.362 -4.360 -0.520 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.594 -5.946 -0.223 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -3.100 -5.519 -1.875 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.469 -6.168 -1.585 1.00 0.00 H new ATOM 0 HD11 ILE A 29 0.379 -2.843 1.436 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -0.289 -2.015 0.009 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -1.379 -2.615 1.282 1.00 0.00 H new ATOM 456 N CYS A 30 -1.142 -1.306 -1.355 1.00 0.00 N ATOM 457 CA CYS A 30 -0.488 -0.009 -1.035 1.00 0.00 C ATOM 458 C CYS A 30 -0.348 0.135 0.485 1.00 0.00 C ATOM 459 O CYS A 30 -1.323 0.293 1.194 1.00 0.00 O ATOM 460 CB CYS A 30 -1.446 1.041 -1.591 1.00 0.00 C ATOM 461 SG CYS A 30 -0.508 2.286 -2.513 1.00 0.00 S ATOM 0 H CYS A 30 -2.096 -1.403 -1.009 1.00 0.00 H new ATOM 0 HA CYS A 30 0.513 0.083 -1.457 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -2.182 0.569 -2.242 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -1.996 1.514 -0.778 1.00 0.00 H new ATOM 466 N VAL A 31 0.852 0.069 0.997 1.00 0.00 N ATOM 467 CA VAL A 31 1.037 0.190 2.476 1.00 0.00 C ATOM 468 C VAL A 31 1.427 1.615 2.870 1.00 0.00 C ATOM 469 O VAL A 31 2.265 2.241 2.252 1.00 0.00 O ATOM 470 CB VAL A 31 2.170 -0.774 2.841 1.00 0.00 C ATOM 471 CG1 VAL A 31 1.661 -2.212 2.777 1.00 0.00 C ATOM 472 CG2 VAL A 31 3.333 -0.598 1.865 1.00 0.00 C ATOM 0 H VAL A 31 1.709 -0.063 0.460 1.00 0.00 H new ATOM 0 HA VAL A 31 0.111 -0.046 3.000 1.00 0.00 H new ATOM 0 HB VAL A 31 2.514 -0.557 3.852 1.00 0.00 H new ATOM 0 HG11 VAL A 31 2.469 -2.896 3.037 1.00 0.00 H new ATOM 0 HG12 VAL A 31 0.838 -2.338 3.481 1.00 0.00 H new ATOM 0 HG13 VAL A 31 1.312 -2.430 1.768 1.00 0.00 H new ATOM 0 HG21 VAL A 31 4.136 -1.286 2.129 1.00 0.00 H new ATOM 0 HG22 VAL A 31 2.992 -0.809 0.851 1.00 0.00 H new ATOM 0 HG23 VAL A 31 3.701 0.427 1.918 1.00 0.00 H new ATOM 482 N TRP A 32 0.836 2.116 3.916 1.00 0.00 N ATOM 483 CA TRP A 32 1.165 3.487 4.391 1.00 0.00 C ATOM 484 C TRP A 32 2.686 3.673 4.437 1.00 0.00 C ATOM 485 O TRP A 32 3.416 2.795 4.854 1.00 0.00 O ATOM 486 CB TRP A 32 0.532 3.541 5.791 1.00 0.00 C ATOM 487 CG TRP A 32 1.395 4.310 6.746 1.00 0.00 C ATOM 488 CD1 TRP A 32 2.280 3.755 7.606 1.00 0.00 C ATOM 489 CD2 TRP A 32 1.466 5.750 6.956 1.00 0.00 C ATOM 490 NE1 TRP A 32 2.889 4.763 8.331 1.00 0.00 N ATOM 491 CE2 TRP A 32 2.422 6.010 7.966 1.00 0.00 C ATOM 492 CE3 TRP A 32 0.801 6.844 6.375 1.00 0.00 C ATOM 493 CZ2 TRP A 32 2.710 7.309 8.385 1.00 0.00 C ATOM 494 CZ3 TRP A 32 1.088 8.154 6.794 1.00 0.00 C ATOM 495 CH2 TRP A 32 2.040 8.386 7.798 1.00 0.00 C ATOM 0 H TRP A 32 0.131 1.629 4.469 1.00 0.00 H new ATOM 0 HA TRP A 32 0.792 4.282 3.745 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -0.452 4.006 5.731 1.00 0.00 H new ATOM 0 HB3 TRP A 32 0.384 2.528 6.165 1.00 0.00 H new ATOM 0 HD1 TRP A 32 2.478 2.698 7.709 1.00 0.00 H new ATOM 0 HE1 TRP A 32 3.597 4.605 9.048 1.00 0.00 H new ATOM 0 HE3 TRP A 32 0.065 6.676 5.602 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 3.445 7.481 9.157 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 0.573 8.988 6.340 1.00 0.00 H new ATOM 0 HH2 TRP A 32 2.255 9.395 8.117 1.00 0.00 H new ATOM 506 N ASP A 33 3.168 4.810 4.018 1.00 0.00 N ATOM 507 CA ASP A 33 4.641 5.051 4.043 1.00 0.00 C ATOM 508 C ASP A 33 5.068 5.565 5.420 1.00 0.00 C ATOM 509 O ASP A 33 4.360 5.411 6.396 1.00 0.00 O ATOM 510 CB ASP A 33 4.889 6.109 2.967 1.00 0.00 C ATOM 511 CG ASP A 33 4.395 7.469 3.462 1.00 0.00 C ATOM 512 OD1 ASP A 33 5.104 8.086 4.242 1.00 0.00 O ATOM 513 OD2 ASP A 33 3.321 7.873 3.050 1.00 0.00 O ATOM 0 H ASP A 33 2.608 5.583 3.659 1.00 0.00 H new ATOM 0 HA ASP A 33 5.213 4.143 3.855 1.00 0.00 H new ATOM 0 HB2 ASP A 33 5.952 6.161 2.731 1.00 0.00 H new ATOM 0 HB3 ASP A 33 4.372 5.835 2.047 1.00 0.00 H new ATOM 519 N GLY A 34 6.218 6.176 5.509 1.00 0.00 N ATOM 520 CA GLY A 34 6.682 6.696 6.828 1.00 0.00 C ATOM 521 C GLY A 34 7.178 5.536 7.692 1.00 0.00 C ATOM 522 O GLY A 34 7.573 5.720 8.827 1.00 0.00 O ATOM 0 H GLY A 34 6.855 6.338 4.729 1.00 0.00 H new ATOM 0 HA2 GLY A 34 7.482 7.422 6.683 1.00 0.00 H new ATOM 0 HA3 GLY A 34 5.867 7.216 7.332 1.00 0.00 H new ATOM 526 N SER A 35 7.166 4.342 7.169 1.00 0.00 N ATOM 527 CA SER A 35 7.639 3.176 7.967 1.00 0.00 C ATOM 528 C SER A 35 9.156 3.017 7.820 1.00 0.00 C ATOM 529 O SER A 35 9.634 2.099 7.182 1.00 0.00 O ATOM 530 CB SER A 35 6.913 1.967 7.376 1.00 0.00 C ATOM 531 OG SER A 35 7.077 1.966 5.964 1.00 0.00 O ATOM 0 H SER A 35 6.850 4.123 6.224 1.00 0.00 H new ATOM 0 HA SER A 35 7.432 3.293 9.031 1.00 0.00 H new ATOM 0 HB2 SER A 35 7.311 1.046 7.801 1.00 0.00 H new ATOM 0 HB3 SER A 35 5.854 2.004 7.631 1.00 0.00 H new ATOM 0 HG SER A 35 8.030 1.900 5.745 1.00 0.00 H new ATOM 537 N VAL A 36 9.912 3.902 8.406 1.00 0.00 N ATOM 538 CA VAL A 36 11.396 3.803 8.300 1.00 0.00 C ATOM 539 C VAL A 36 12.063 4.706 9.342 1.00 0.00 C ATOM 540 O VAL A 36 12.889 5.514 8.955 1.00 0.00 O ATOM 541 CB VAL A 36 11.725 4.280 6.886 1.00 0.00 C ATOM 542 CG1 VAL A 36 11.419 5.775 6.765 1.00 0.00 C ATOM 543 CG2 VAL A 36 13.207 4.041 6.601 1.00 0.00 C ATOM 544 OXT VAL A 36 11.735 4.572 10.510 1.00 0.00 O ATOM 0 H VAL A 36 9.568 4.690 8.954 1.00 0.00 H new ATOM 0 HA VAL A 36 11.756 2.790 8.482 1.00 0.00 H new ATOM 0 HB VAL A 36 11.121 3.727 6.167 1.00 0.00 H new ATOM 0 HG11 VAL A 36 11.654 6.114 5.756 1.00 0.00 H new ATOM 0 HG12 VAL A 36 10.362 5.948 6.969 1.00 0.00 H new ATOM 0 HG13 VAL A 36 12.023 6.329 7.484 1.00 0.00 H new ATOM 0 HG21 VAL A 36 13.443 4.381 5.593 1.00 0.00 H new ATOM 0 HG22 VAL A 36 13.810 4.595 7.321 1.00 0.00 H new ATOM 0 HG23 VAL A 36 13.427 2.977 6.686 1.00 0.00 H new TER 554 VAL A 36