USER MOD reduce.3.24.130724 H: found=0, std=0, add=370, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 370 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 Set 1.1: A 11 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 14 LYS NZ :NH3+ 177:sc= 1.21 (180deg=1.15) USER MOD Single : A 1 ARG N :NH3+ -170:sc= -0.0141 (180deg=-0.177) USER MOD Single : A 3 GLN : amide:sc= -2.02! C(o=-2!,f=-5.7!) USER MOD Single : A 7 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0142) USER MOD Single : A 19 LYS NZ :NH3+ -163:sc= -0.0456 (180deg=-0.326) USER MOD Single : A 24 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0891) USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=-0.13) USER MOD Single : A 31 CYS SG : rot 32:sc= 0.368 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= -0.561 X(o=-0.56,f=-0.33) USER MOD Single : A 40 CYS SG : rot 31:sc= 0.00772 USER MOD Single : A 41 HIS : no HE2:sc= 0.32 K(o=0.32,f=-2.6!) USER MOD Single : A 45 ASN :FLIP amide:sc=-0.00179 F(o=-1.1,f=-0.0018) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 4.480 6.738 28.495 1.00 0.00 N ATOM 2 CA ARG A 1 3.212 6.060 28.854 1.00 0.00 C ATOM 3 C ARG A 1 2.858 4.982 27.835 1.00 0.00 C ATOM 4 O ARG A 1 2.259 3.964 28.182 1.00 0.00 O ATOM 5 CB ARG A 1 2.068 7.071 28.969 1.00 0.00 C ATOM 6 CG ARG A 1 2.229 8.044 30.126 1.00 0.00 C ATOM 7 CD ARG A 1 1.032 8.976 30.249 1.00 0.00 C ATOM 8 NE ARG A 1 0.938 9.912 29.128 1.00 0.00 N ATOM 9 CZ ARG A 1 -0.145 10.643 28.854 1.00 0.00 C ATOM 10 NH1 ARG A 1 -1.243 10.515 29.587 1.00 0.00 N ATOM 11 NH2 ARG A 1 -0.128 11.503 27.845 1.00 0.00 N ATOM 0 H1 ARG A 1 4.785 7.343 29.284 1.00 0.00 H new ATOM 0 H2 ARG A 1 5.212 6.025 28.302 1.00 0.00 H new ATOM 0 H3 ARG A 1 4.333 7.322 27.647 1.00 0.00 H new ATOM 0 HA ARG A 1 3.356 5.583 29.824 1.00 0.00 H new ATOM 0 HB2 ARG A 1 1.997 7.634 28.039 1.00 0.00 H new ATOM 0 HB3 ARG A 1 1.128 6.532 29.087 1.00 0.00 H new ATOM 0 HG2 ARG A 1 2.354 7.487 31.055 1.00 0.00 H new ATOM 0 HG3 ARG A 1 3.135 8.633 29.983 1.00 0.00 H new ATOM 0 HD2 ARG A 1 0.118 8.384 30.303 1.00 0.00 H new ATOM 0 HD3 ARG A 1 1.105 9.536 31.181 1.00 0.00 H new ATOM 0 HE ARG A 1 1.750 10.012 28.519 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -1.263 9.855 30.365 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -2.067 11.076 29.373 1.00 0.00 H new ATOM 0 HH21 ARG A 1 0.713 11.607 27.277 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -0.956 12.061 27.636 1.00 0.00 H new ATOM 27 N VAL A 2 3.228 5.200 26.580 1.00 0.00 N ATOM 28 CA VAL A 2 2.990 4.209 25.543 1.00 0.00 C ATOM 29 C VAL A 2 4.249 3.383 25.328 1.00 0.00 C ATOM 30 O VAL A 2 5.338 3.933 25.164 1.00 0.00 O ATOM 31 CB VAL A 2 2.570 4.855 24.204 1.00 0.00 C ATOM 32 CG1 VAL A 2 2.206 3.785 23.183 1.00 0.00 C ATOM 33 CG2 VAL A 2 1.412 5.820 24.409 1.00 0.00 C ATOM 0 H VAL A 2 3.691 6.050 26.258 1.00 0.00 H new ATOM 0 HA VAL A 2 2.170 3.575 25.879 1.00 0.00 H new ATOM 0 HB VAL A 2 3.418 5.421 23.818 1.00 0.00 H new ATOM 0 HG11 VAL A 2 1.913 4.260 22.247 1.00 0.00 H new ATOM 0 HG12 VAL A 2 3.067 3.140 23.009 1.00 0.00 H new ATOM 0 HG13 VAL A 2 1.377 3.188 23.562 1.00 0.00 H new ATOM 0 HG21 VAL A 2 1.134 6.263 23.453 1.00 0.00 H new ATOM 0 HG22 VAL A 2 0.559 5.282 24.822 1.00 0.00 H new ATOM 0 HG23 VAL A 2 1.713 6.608 25.100 1.00 0.00 H new ATOM 43 N GLN A 3 4.101 2.071 25.345 1.00 0.00 N ATOM 44 CA GLN A 3 5.236 1.180 25.187 1.00 0.00 C ATOM 45 C GLN A 3 5.547 0.963 23.707 1.00 0.00 C ATOM 46 O GLN A 3 4.804 0.299 22.981 1.00 0.00 O ATOM 47 CB GLN A 3 5.005 -0.156 25.921 1.00 0.00 C ATOM 48 CG GLN A 3 3.765 -0.941 25.498 1.00 0.00 C ATOM 49 CD GLN A 3 2.460 -0.271 25.882 1.00 0.00 C ATOM 50 OE1 GLN A 3 1.893 0.496 25.106 1.00 0.00 O ATOM 51 NE2 GLN A 3 1.982 -0.543 27.082 1.00 0.00 N ATOM 0 H GLN A 3 3.205 1.598 25.467 1.00 0.00 H new ATOM 0 HA GLN A 3 6.105 1.651 25.645 1.00 0.00 H new ATOM 0 HB2 GLN A 3 5.881 -0.788 25.771 1.00 0.00 H new ATOM 0 HB3 GLN A 3 4.937 0.045 26.990 1.00 0.00 H new ATOM 0 HG2 GLN A 3 3.786 -1.083 24.417 1.00 0.00 H new ATOM 0 HG3 GLN A 3 3.801 -1.932 25.950 1.00 0.00 H new ATOM 0 HE21 GLN A 3 2.482 -1.185 27.697 1.00 0.00 H new ATOM 0 HE22 GLN A 3 1.112 -0.111 27.394 1.00 0.00 H new ATOM 60 N GLY A 4 6.665 1.528 23.270 1.00 0.00 N ATOM 61 CA GLY A 4 7.031 1.490 21.867 1.00 0.00 C ATOM 62 C GLY A 4 7.697 0.191 21.462 1.00 0.00 C ATOM 63 O GLY A 4 8.459 0.152 20.499 1.00 0.00 O ATOM 0 H GLY A 4 7.331 2.016 23.869 1.00 0.00 H new ATOM 0 HA2 GLY A 4 6.138 1.638 21.260 1.00 0.00 H new ATOM 0 HA3 GLY A 4 7.704 2.320 21.651 1.00 0.00 H new ATOM 67 N ARG A 5 7.418 -0.872 22.198 1.00 0.00 N ATOM 68 CA ARG A 5 7.943 -2.186 21.866 1.00 0.00 C ATOM 69 C ARG A 5 7.113 -2.841 20.766 1.00 0.00 C ATOM 70 O ARG A 5 7.649 -3.513 19.887 1.00 0.00 O ATOM 71 CB ARG A 5 7.975 -3.088 23.104 1.00 0.00 C ATOM 72 CG ARG A 5 6.648 -3.179 23.839 1.00 0.00 C ATOM 73 CD ARG A 5 6.667 -4.291 24.873 1.00 0.00 C ATOM 74 NE ARG A 5 5.439 -4.336 25.664 1.00 0.00 N ATOM 75 CZ ARG A 5 4.577 -5.354 25.642 1.00 0.00 C ATOM 76 NH1 ARG A 5 4.775 -6.385 24.829 1.00 0.00 N ATOM 77 NH2 ARG A 5 3.512 -5.338 26.433 1.00 0.00 N ATOM 0 H ARG A 5 6.830 -0.850 23.031 1.00 0.00 H new ATOM 0 HA ARG A 5 8.962 -2.055 21.502 1.00 0.00 H new ATOM 0 HB2 ARG A 5 8.281 -4.090 22.803 1.00 0.00 H new ATOM 0 HB3 ARG A 5 8.734 -2.716 23.792 1.00 0.00 H new ATOM 0 HG2 ARG A 5 6.434 -2.228 24.328 1.00 0.00 H new ATOM 0 HG3 ARG A 5 5.845 -3.358 23.124 1.00 0.00 H new ATOM 0 HD2 ARG A 5 6.808 -5.248 24.371 1.00 0.00 H new ATOM 0 HD3 ARG A 5 7.519 -4.151 25.538 1.00 0.00 H new ATOM 0 HE ARG A 5 5.228 -3.542 26.269 1.00 0.00 H new ATOM 0 HH11 ARG A 5 5.590 -6.402 24.216 1.00 0.00 H new ATOM 0 HH12 ARG A 5 4.112 -7.160 24.817 1.00 0.00 H new ATOM 0 HH21 ARG A 5 3.352 -4.548 27.058 1.00 0.00 H new ATOM 0 HH22 ARG A 5 2.853 -6.116 26.416 1.00 0.00 H new ATOM 91 N TRP A 6 5.804 -2.632 20.815 1.00 0.00 N ATOM 92 CA TRP A 6 4.900 -3.257 19.860 1.00 0.00 C ATOM 93 C TRP A 6 4.312 -2.220 18.907 1.00 0.00 C ATOM 94 O TRP A 6 3.904 -2.547 17.793 1.00 0.00 O ATOM 95 CB TRP A 6 3.771 -3.990 20.600 1.00 0.00 C ATOM 96 CG TRP A 6 2.833 -3.068 21.322 1.00 0.00 C ATOM 97 CD1 TRP A 6 2.958 -2.612 22.599 1.00 0.00 C ATOM 98 CD2 TRP A 6 1.625 -2.491 20.806 1.00 0.00 C ATOM 99 NE1 TRP A 6 1.913 -1.776 22.906 1.00 0.00 N ATOM 100 CE2 TRP A 6 1.080 -1.688 21.824 1.00 0.00 C ATOM 101 CE3 TRP A 6 0.955 -2.569 19.581 1.00 0.00 C ATOM 102 CZ2 TRP A 6 -0.101 -0.972 21.656 1.00 0.00 C ATOM 103 CZ3 TRP A 6 -0.218 -1.858 19.416 1.00 0.00 C ATOM 104 CH2 TRP A 6 -0.735 -1.067 20.449 1.00 0.00 C ATOM 0 H TRP A 6 5.346 -2.036 21.504 1.00 0.00 H new ATOM 0 HA TRP A 6 5.470 -3.978 19.274 1.00 0.00 H new ATOM 0 HB2 TRP A 6 3.204 -4.585 19.884 1.00 0.00 H new ATOM 0 HB3 TRP A 6 4.208 -4.685 21.317 1.00 0.00 H new ATOM 0 HD1 TRP A 6 3.762 -2.870 23.272 1.00 0.00 H new ATOM 0 HE1 TRP A 6 1.779 -1.298 23.797 1.00 0.00 H new ATOM 0 HE3 TRP A 6 1.348 -3.175 18.778 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -0.503 -0.362 22.452 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -0.745 -1.913 18.475 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -1.653 -0.521 20.289 1.00 0.00 H new ATOM 115 N LYS A 7 4.288 -0.963 19.348 1.00 0.00 N ATOM 116 CA LYS A 7 3.633 0.104 18.595 1.00 0.00 C ATOM 117 C LYS A 7 4.334 0.346 17.260 1.00 0.00 C ATOM 118 O LYS A 7 3.744 0.893 16.331 1.00 0.00 O ATOM 119 CB LYS A 7 3.592 1.397 19.424 1.00 0.00 C ATOM 120 CG LYS A 7 2.808 2.530 18.768 1.00 0.00 C ATOM 121 CD LYS A 7 1.364 2.128 18.498 1.00 0.00 C ATOM 122 CE LYS A 7 0.603 3.213 17.749 1.00 0.00 C ATOM 123 NZ LYS A 7 0.435 4.448 18.560 1.00 0.00 N ATOM 0 H LYS A 7 4.715 -0.659 20.223 1.00 0.00 H new ATOM 0 HA LYS A 7 2.610 -0.209 18.385 1.00 0.00 H new ATOM 0 HB2 LYS A 7 3.151 1.179 20.397 1.00 0.00 H new ATOM 0 HB3 LYS A 7 4.613 1.733 19.605 1.00 0.00 H new ATOM 0 HG2 LYS A 7 2.827 3.408 19.413 1.00 0.00 H new ATOM 0 HG3 LYS A 7 3.289 2.812 17.831 1.00 0.00 H new ATOM 0 HD2 LYS A 7 1.346 1.206 17.917 1.00 0.00 H new ATOM 0 HD3 LYS A 7 0.863 1.919 19.443 1.00 0.00 H new ATOM 0 HE2 LYS A 7 1.133 3.455 16.828 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -0.378 2.833 17.462 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -0.146 5.132 18.035 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -0.034 4.213 19.458 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 1.368 4.865 18.755 1.00 0.00 H new ATOM 137 N VAL A 8 5.582 -0.092 17.163 1.00 0.00 N ATOM 138 CA VAL A 8 6.353 0.047 15.932 1.00 0.00 C ATOM 139 C VAL A 8 5.670 -0.696 14.782 1.00 0.00 C ATOM 140 O VAL A 8 5.719 -0.261 13.629 1.00 0.00 O ATOM 141 CB VAL A 8 7.791 -0.485 16.108 1.00 0.00 C ATOM 142 CG1 VAL A 8 8.650 -0.137 14.903 1.00 0.00 C ATOM 143 CG2 VAL A 8 8.413 0.062 17.380 1.00 0.00 C ATOM 0 H VAL A 8 6.085 -0.548 17.924 1.00 0.00 H new ATOM 0 HA VAL A 8 6.402 1.110 15.695 1.00 0.00 H new ATOM 0 HB VAL A 8 7.741 -1.571 16.188 1.00 0.00 H new ATOM 0 HG11 VAL A 8 9.659 -0.523 15.052 1.00 0.00 H new ATOM 0 HG12 VAL A 8 8.219 -0.584 14.007 1.00 0.00 H new ATOM 0 HG13 VAL A 8 8.690 0.946 14.785 1.00 0.00 H new ATOM 0 HG21 VAL A 8 9.426 -0.325 17.485 1.00 0.00 H new ATOM 0 HG22 VAL A 8 8.444 1.150 17.331 1.00 0.00 H new ATOM 0 HG23 VAL A 8 7.816 -0.246 18.238 1.00 0.00 H new ATOM 153 N ARG A 9 5.006 -1.801 15.112 1.00 0.00 N ATOM 154 CA ARG A 9 4.270 -2.584 14.124 1.00 0.00 C ATOM 155 C ARG A 9 3.165 -1.741 13.497 1.00 0.00 C ATOM 156 O ARG A 9 3.045 -1.656 12.272 1.00 0.00 O ATOM 157 CB ARG A 9 3.654 -3.822 14.779 1.00 0.00 C ATOM 158 CG ARG A 9 4.669 -4.773 15.384 1.00 0.00 C ATOM 159 CD ARG A 9 3.980 -5.908 16.119 1.00 0.00 C ATOM 160 NE ARG A 9 4.928 -6.887 16.648 1.00 0.00 N ATOM 161 CZ ARG A 9 4.574 -7.937 17.387 1.00 0.00 C ATOM 162 NH1 ARG A 9 3.296 -8.142 17.685 1.00 0.00 N ATOM 163 NH2 ARG A 9 5.498 -8.783 17.824 1.00 0.00 N ATOM 0 H ARG A 9 4.963 -2.175 16.060 1.00 0.00 H new ATOM 0 HA ARG A 9 4.968 -2.898 13.347 1.00 0.00 H new ATOM 0 HB2 ARG A 9 2.963 -3.501 15.559 1.00 0.00 H new ATOM 0 HB3 ARG A 9 3.067 -4.360 14.034 1.00 0.00 H new ATOM 0 HG2 ARG A 9 5.307 -5.178 14.598 1.00 0.00 H new ATOM 0 HG3 ARG A 9 5.317 -4.230 16.072 1.00 0.00 H new ATOM 0 HD2 ARG A 9 3.388 -5.500 16.938 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.286 -6.407 15.442 1.00 0.00 H new ATOM 0 HE ARG A 9 5.918 -6.759 16.439 1.00 0.00 H new ATOM 0 HH11 ARG A 9 2.584 -7.495 17.348 1.00 0.00 H new ATOM 0 HH12 ARG A 9 3.027 -8.947 18.251 1.00 0.00 H new ATOM 0 HH21 ARG A 9 6.480 -8.629 17.594 1.00 0.00 H new ATOM 0 HH22 ARG A 9 5.227 -9.587 18.390 1.00 0.00 H new ATOM 177 N ALA A 10 2.376 -1.104 14.356 1.00 0.00 N ATOM 178 CA ALA A 10 1.284 -0.247 13.911 1.00 0.00 C ATOM 179 C ALA A 10 1.825 1.051 13.327 1.00 0.00 C ATOM 180 O ALA A 10 1.157 1.717 12.535 1.00 0.00 O ATOM 181 CB ALA A 10 0.334 0.040 15.063 1.00 0.00 C ATOM 0 H ALA A 10 2.474 -1.166 15.369 1.00 0.00 H new ATOM 0 HA ALA A 10 0.732 -0.769 13.129 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -0.476 0.681 14.715 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -0.079 -0.897 15.436 1.00 0.00 H new ATOM 0 HB3 ALA A 10 0.876 0.542 15.865 1.00 0.00 H new ATOM 187 N SER A 11 3.038 1.401 13.727 1.00 0.00 N ATOM 188 CA SER A 11 3.709 2.574 13.203 1.00 0.00 C ATOM 189 C SER A 11 4.028 2.376 11.726 1.00 0.00 C ATOM 190 O SER A 11 3.677 3.215 10.894 1.00 0.00 O ATOM 191 CB SER A 11 4.987 2.862 14.000 1.00 0.00 C ATOM 192 OG SER A 11 5.610 4.055 13.561 1.00 0.00 O ATOM 0 H SER A 11 3.579 0.882 14.419 1.00 0.00 H new ATOM 0 HA SER A 11 3.046 3.433 13.304 1.00 0.00 H new ATOM 0 HB2 SER A 11 4.746 2.944 15.060 1.00 0.00 H new ATOM 0 HB3 SER A 11 5.680 2.027 13.894 1.00 0.00 H new ATOM 0 HG SER A 11 6.421 4.214 14.088 1.00 0.00 H new ATOM 198 N PHE A 12 4.669 1.255 11.399 1.00 0.00 N ATOM 199 CA PHE A 12 4.957 0.925 10.008 1.00 0.00 C ATOM 200 C PHE A 12 3.667 0.758 9.218 1.00 0.00 C ATOM 201 O PHE A 12 3.625 1.031 8.018 1.00 0.00 O ATOM 202 CB PHE A 12 5.795 -0.353 9.906 1.00 0.00 C ATOM 203 CG PHE A 12 7.250 -0.154 10.221 1.00 0.00 C ATOM 204 CD1 PHE A 12 7.839 -0.791 11.300 1.00 0.00 C ATOM 205 CD2 PHE A 12 8.031 0.669 9.428 1.00 0.00 C ATOM 206 CE1 PHE A 12 9.179 -0.610 11.583 1.00 0.00 C ATOM 207 CE2 PHE A 12 9.371 0.856 9.706 1.00 0.00 C ATOM 208 CZ PHE A 12 9.946 0.215 10.784 1.00 0.00 C ATOM 0 H PHE A 12 4.996 0.565 12.075 1.00 0.00 H new ATOM 0 HA PHE A 12 5.530 1.750 9.585 1.00 0.00 H new ATOM 0 HB2 PHE A 12 5.385 -1.100 10.586 1.00 0.00 H new ATOM 0 HB3 PHE A 12 5.704 -0.756 8.897 1.00 0.00 H new ATOM 0 HD1 PHE A 12 7.244 -1.437 11.928 1.00 0.00 H new ATOM 0 HD2 PHE A 12 7.587 1.171 8.581 1.00 0.00 H new ATOM 0 HE1 PHE A 12 9.626 -1.113 12.428 1.00 0.00 H new ATOM 0 HE2 PHE A 12 9.968 1.503 9.080 1.00 0.00 H new ATOM 0 HZ PHE A 12 10.994 0.358 11.003 1.00 0.00 H new ATOM 218 N PHE A 13 2.615 0.328 9.906 1.00 0.00 N ATOM 219 CA PHE A 13 1.309 0.134 9.288 1.00 0.00 C ATOM 220 C PHE A 13 0.788 1.428 8.666 1.00 0.00 C ATOM 221 O PHE A 13 0.059 1.396 7.676 1.00 0.00 O ATOM 222 CB PHE A 13 0.309 -0.409 10.317 1.00 0.00 C ATOM 223 CG PHE A 13 -1.106 -0.487 9.814 1.00 0.00 C ATOM 224 CD1 PHE A 13 -1.465 -1.411 8.844 1.00 0.00 C ATOM 225 CD2 PHE A 13 -2.079 0.367 10.311 1.00 0.00 C ATOM 226 CE1 PHE A 13 -2.765 -1.482 8.381 1.00 0.00 C ATOM 227 CE2 PHE A 13 -3.380 0.300 9.852 1.00 0.00 C ATOM 228 CZ PHE A 13 -3.724 -0.625 8.886 1.00 0.00 C ATOM 0 H PHE A 13 2.643 0.105 10.901 1.00 0.00 H new ATOM 0 HA PHE A 13 1.422 -0.596 8.487 1.00 0.00 H new ATOM 0 HB2 PHE A 13 0.628 -1.404 10.628 1.00 0.00 H new ATOM 0 HB3 PHE A 13 0.334 0.226 11.203 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -0.719 -2.083 8.446 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -1.816 1.093 11.066 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -3.031 -2.206 7.625 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -4.128 0.971 10.248 1.00 0.00 H new ATOM 0 HZ PHE A 13 -4.741 -0.678 8.526 1.00 0.00 H new ATOM 238 N LYS A 14 1.187 2.565 9.226 1.00 0.00 N ATOM 239 CA LYS A 14 0.744 3.859 8.715 1.00 0.00 C ATOM 240 C LYS A 14 1.216 4.039 7.279 1.00 0.00 C ATOM 241 O LYS A 14 0.448 4.425 6.399 1.00 0.00 O ATOM 242 CB LYS A 14 1.283 5.010 9.569 1.00 0.00 C ATOM 243 CG LYS A 14 1.006 4.869 11.057 1.00 0.00 C ATOM 244 CD LYS A 14 1.283 6.168 11.804 1.00 0.00 C ATOM 245 CE LYS A 14 2.691 6.694 11.552 1.00 0.00 C ATOM 246 NZ LYS A 14 3.745 5.779 12.063 1.00 0.00 N ATOM 0 H LYS A 14 1.813 2.618 10.030 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.345 3.877 8.755 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.360 5.086 9.418 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.845 5.944 9.217 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.033 4.576 11.208 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.625 4.072 11.469 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.557 6.921 11.499 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.144 6.006 12.873 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.833 6.843 10.482 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.801 7.669 12.027 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.682 6.159 11.821 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.661 5.696 13.096 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.630 4.841 11.630 1.00 0.00 H new ATOM 260 N GLU A 15 2.484 3.726 7.054 1.00 0.00 N ATOM 261 CA GLU A 15 3.089 3.868 5.738 1.00 0.00 C ATOM 262 C GLU A 15 2.712 2.688 4.850 1.00 0.00 C ATOM 263 O GLU A 15 2.613 2.822 3.630 1.00 0.00 O ATOM 264 CB GLU A 15 4.608 3.973 5.863 1.00 0.00 C ATOM 265 CG GLU A 15 5.068 5.150 6.710 1.00 0.00 C ATOM 266 CD GLU A 15 6.573 5.209 6.860 1.00 0.00 C ATOM 267 OE1 GLU A 15 7.117 4.463 7.701 1.00 0.00 O ATOM 268 OE2 GLU A 15 7.222 6.000 6.139 1.00 0.00 O ATOM 0 H GLU A 15 3.117 3.370 7.771 1.00 0.00 H new ATOM 0 HA GLU A 15 2.712 4.782 5.279 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.993 3.051 6.297 1.00 0.00 H new ATOM 0 HB3 GLU A 15 5.041 4.061 4.867 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.715 6.077 6.258 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.611 5.082 7.697 1.00 0.00 H new ATOM 275 N ALA A 16 2.498 1.533 5.473 1.00 0.00 N ATOM 276 CA ALA A 16 2.086 0.335 4.752 1.00 0.00 C ATOM 277 C ALA A 16 0.700 0.517 4.142 1.00 0.00 C ATOM 278 O ALA A 16 0.443 0.088 3.018 1.00 0.00 O ATOM 279 CB ALA A 16 2.103 -0.876 5.674 1.00 0.00 C ATOM 0 H ALA A 16 2.604 1.402 6.479 1.00 0.00 H new ATOM 0 HA ALA A 16 2.797 0.167 3.943 1.00 0.00 H new ATOM 0 HB1 ALA A 16 1.793 -1.761 5.118 1.00 0.00 H new ATOM 0 HB2 ALA A 16 3.111 -1.025 6.060 1.00 0.00 H new ATOM 0 HB3 ALA A 16 1.417 -0.710 6.505 1.00 0.00 H new ATOM 285 N ALA A 17 -0.188 1.166 4.886 1.00 0.00 N ATOM 286 CA ALA A 17 -1.528 1.453 4.396 1.00 0.00 C ATOM 287 C ALA A 17 -1.490 2.553 3.341 1.00 0.00 C ATOM 288 O ALA A 17 -2.368 2.639 2.485 1.00 0.00 O ATOM 289 CB ALA A 17 -2.441 1.848 5.547 1.00 0.00 C ATOM 0 H ALA A 17 -0.003 1.503 5.831 1.00 0.00 H new ATOM 0 HA ALA A 17 -1.926 0.550 3.934 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -3.439 2.059 5.164 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -2.494 1.031 6.266 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -2.045 2.737 6.037 1.00 0.00 H new ATOM 295 N ALA A 18 -0.458 3.385 3.403 1.00 0.00 N ATOM 296 CA ALA A 18 -0.275 4.457 2.435 1.00 0.00 C ATOM 297 C ALA A 18 0.365 3.927 1.154 1.00 0.00 C ATOM 298 O ALA A 18 0.393 4.605 0.128 1.00 0.00 O ATOM 299 CB ALA A 18 0.572 5.567 3.036 1.00 0.00 C ATOM 0 H ALA A 18 0.268 3.337 4.118 1.00 0.00 H new ATOM 0 HA ALA A 18 -1.254 4.863 2.180 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.702 6.363 2.303 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.075 5.966 3.920 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.547 5.169 3.316 1.00 0.00 H new ATOM 305 N LYS A 19 0.858 2.695 1.222 1.00 0.00 N ATOM 306 CA LYS A 19 1.485 2.041 0.080 1.00 0.00 C ATOM 307 C LYS A 19 0.418 1.367 -0.788 1.00 0.00 C ATOM 308 O LYS A 19 0.719 0.582 -1.689 1.00 0.00 O ATOM 309 CB LYS A 19 2.526 1.021 0.565 1.00 0.00 C ATOM 310 CG LYS A 19 3.367 0.415 -0.546 1.00 0.00 C ATOM 311 CD LYS A 19 4.370 -0.587 -0.004 1.00 0.00 C ATOM 312 CE LYS A 19 5.110 -1.294 -1.127 1.00 0.00 C ATOM 313 NZ LYS A 19 4.198 -2.122 -1.962 1.00 0.00 N ATOM 0 H LYS A 19 0.834 2.124 2.067 1.00 0.00 H new ATOM 0 HA LYS A 19 1.997 2.788 -0.527 1.00 0.00 H new ATOM 0 HB2 LYS A 19 3.187 1.506 1.283 1.00 0.00 H new ATOM 0 HB3 LYS A 19 2.013 0.219 1.096 1.00 0.00 H new ATOM 0 HG2 LYS A 19 2.716 -0.076 -1.269 1.00 0.00 H new ATOM 0 HG3 LYS A 19 3.894 1.207 -1.078 1.00 0.00 H new ATOM 0 HD2 LYS A 19 5.086 -0.076 0.640 1.00 0.00 H new ATOM 0 HD3 LYS A 19 3.854 -1.322 0.613 1.00 0.00 H new ATOM 0 HE2 LYS A 19 5.606 -0.555 -1.756 1.00 0.00 H new ATOM 0 HE3 LYS A 19 5.890 -1.928 -0.705 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 4.757 -2.799 -2.519 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 3.539 -2.640 -1.347 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 3.660 -1.506 -2.604 1.00 0.00 H new ATOM 327 N GLU A 20 -0.838 1.700 -0.513 1.00 0.00 N ATOM 328 CA GLU A 20 -1.979 1.116 -1.211 1.00 0.00 C ATOM 329 C GLU A 20 -2.034 1.529 -2.684 1.00 0.00 C ATOM 330 O GLU A 20 -2.978 1.190 -3.388 1.00 0.00 O ATOM 331 CB GLU A 20 -3.278 1.549 -0.539 1.00 0.00 C ATOM 332 CG GLU A 20 -3.527 3.044 -0.640 1.00 0.00 C ATOM 333 CD GLU A 20 -4.980 3.393 -0.452 1.00 0.00 C ATOM 334 OE1 GLU A 20 -5.823 2.816 -1.166 1.00 0.00 O ATOM 335 OE2 GLU A 20 -5.290 4.250 0.398 1.00 0.00 O ATOM 0 H GLU A 20 -1.095 2.383 0.200 1.00 0.00 H new ATOM 0 HA GLU A 20 -1.859 0.034 -1.162 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -4.112 1.015 -0.995 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -3.251 1.261 0.512 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -2.931 3.561 0.112 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -3.192 3.401 -1.614 1.00 0.00 H new ATOM 342 N ALA A 21 -1.034 2.261 -3.147 1.00 0.00 N ATOM 343 CA ALA A 21 -0.993 2.697 -4.536 1.00 0.00 C ATOM 344 C ALA A 21 -0.823 1.504 -5.474 1.00 0.00 C ATOM 345 O ALA A 21 -1.034 1.610 -6.680 1.00 0.00 O ATOM 346 CB ALA A 21 0.121 3.711 -4.736 1.00 0.00 C ATOM 0 H ALA A 21 -0.240 2.566 -2.584 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.941 3.177 -4.777 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.141 4.029 -5.778 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.055 4.576 -4.096 1.00 0.00 H new ATOM 0 HB3 ALA A 21 1.077 3.257 -4.477 1.00 0.00 H new ATOM 352 N ALA A 22 -0.440 0.366 -4.907 1.00 0.00 N ATOM 353 CA ALA A 22 -0.299 -0.862 -5.654 1.00 0.00 C ATOM 354 C ALA A 22 -1.511 -1.765 -5.423 1.00 0.00 C ATOM 355 O ALA A 22 -1.443 -2.978 -5.618 1.00 0.00 O ATOM 356 CB ALA A 22 0.992 -1.548 -5.253 1.00 0.00 C ATOM 0 H ALA A 22 -0.220 0.277 -3.915 1.00 0.00 H new ATOM 0 HA ALA A 22 -0.255 -0.641 -6.721 1.00 0.00 H new ATOM 0 HB1 ALA A 22 1.101 -2.475 -5.815 1.00 0.00 H new ATOM 0 HB2 ALA A 22 1.835 -0.892 -5.469 1.00 0.00 H new ATOM 0 HB3 ALA A 22 0.969 -1.771 -4.186 1.00 0.00 H new ATOM 362 N ALA A 23 -2.615 -1.153 -4.982 1.00 0.00 N ATOM 363 CA ALA A 23 -3.838 -1.868 -4.588 1.00 0.00 C ATOM 364 C ALA A 23 -4.347 -2.848 -5.644 1.00 0.00 C ATOM 365 O ALA A 23 -5.210 -3.678 -5.349 1.00 0.00 O ATOM 366 CB ALA A 23 -4.937 -0.875 -4.248 1.00 0.00 C ATOM 0 H ALA A 23 -2.688 -0.140 -4.887 1.00 0.00 H new ATOM 0 HA ALA A 23 -3.571 -2.461 -3.713 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -5.838 -1.415 -3.958 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -4.612 -0.241 -3.423 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -5.150 -0.256 -5.119 1.00 0.00 H new ATOM 372 N LYS A 24 -3.832 -2.744 -6.865 1.00 0.00 N ATOM 373 CA LYS A 24 -4.184 -3.670 -7.934 1.00 0.00 C ATOM 374 C LYS A 24 -3.966 -5.114 -7.481 1.00 0.00 C ATOM 375 O LYS A 24 -4.780 -5.996 -7.770 1.00 0.00 O ATOM 376 CB LYS A 24 -3.352 -3.379 -9.184 1.00 0.00 C ATOM 377 CG LYS A 24 -3.475 -1.949 -9.685 1.00 0.00 C ATOM 378 CD LYS A 24 -2.619 -1.718 -10.920 1.00 0.00 C ATOM 379 CE LYS A 24 -2.670 -0.269 -11.379 1.00 0.00 C ATOM 380 NZ LYS A 24 -4.045 0.160 -11.745 1.00 0.00 N ATOM 0 H LYS A 24 -3.165 -2.022 -7.139 1.00 0.00 H new ATOM 0 HA LYS A 24 -5.238 -3.535 -8.175 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -2.304 -3.590 -8.969 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -3.657 -4.060 -9.979 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -4.518 -1.732 -9.917 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -3.173 -1.259 -8.897 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -1.587 -1.995 -10.704 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -2.961 -2.367 -11.726 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -2.290 0.375 -10.585 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -2.011 -0.139 -12.237 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -4.008 1.098 -12.193 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -4.457 -0.525 -12.410 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -4.633 0.208 -10.889 1.00 0.00 H new ATOM 394 N GLY A 25 -2.868 -5.353 -6.767 1.00 0.00 N ATOM 395 CA GLY A 25 -2.633 -6.668 -6.202 1.00 0.00 C ATOM 396 C GLY A 25 -1.663 -6.651 -5.043 1.00 0.00 C ATOM 397 O GLY A 25 -1.093 -7.678 -4.684 1.00 0.00 O ATOM 0 H GLY A 25 -2.142 -4.663 -6.572 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.582 -7.088 -5.868 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -2.249 -7.328 -6.980 1.00 0.00 H new ATOM 401 N PHE A 26 -1.477 -5.482 -4.460 1.00 0.00 N ATOM 402 CA PHE A 26 -0.594 -5.333 -3.303 1.00 0.00 C ATOM 403 C PHE A 26 -1.345 -4.779 -2.105 1.00 0.00 C ATOM 404 O PHE A 26 -0.767 -4.575 -1.036 1.00 0.00 O ATOM 405 CB PHE A 26 0.596 -4.426 -3.625 1.00 0.00 C ATOM 406 CG PHE A 26 1.560 -5.013 -4.620 1.00 0.00 C ATOM 407 CD1 PHE A 26 2.712 -5.648 -4.188 1.00 0.00 C ATOM 408 CD2 PHE A 26 1.315 -4.930 -5.980 1.00 0.00 C ATOM 409 CE1 PHE A 26 3.603 -6.188 -5.095 1.00 0.00 C ATOM 410 CE2 PHE A 26 2.203 -5.470 -6.892 1.00 0.00 C ATOM 411 CZ PHE A 26 3.348 -6.099 -6.448 1.00 0.00 C ATOM 0 H PHE A 26 -1.923 -4.617 -4.764 1.00 0.00 H new ATOM 0 HA PHE A 26 -0.222 -6.327 -3.056 1.00 0.00 H new ATOM 0 HB2 PHE A 26 0.223 -3.478 -4.012 1.00 0.00 H new ATOM 0 HB3 PHE A 26 1.132 -4.205 -2.702 1.00 0.00 H new ATOM 0 HD1 PHE A 26 2.916 -5.722 -3.130 1.00 0.00 H new ATOM 0 HD2 PHE A 26 0.420 -4.438 -6.332 1.00 0.00 H new ATOM 0 HE1 PHE A 26 4.499 -6.680 -4.745 1.00 0.00 H new ATOM 0 HE2 PHE A 26 2.001 -5.400 -7.951 1.00 0.00 H new ATOM 0 HZ PHE A 26 4.043 -6.521 -7.158 1.00 0.00 H new ATOM 421 N ALA A 27 -2.630 -4.543 -2.293 1.00 0.00 N ATOM 422 CA ALA A 27 -3.477 -3.969 -1.254 1.00 0.00 C ATOM 423 C ALA A 27 -4.934 -4.003 -1.692 1.00 0.00 C ATOM 424 O ALA A 27 -5.559 -2.965 -1.912 1.00 0.00 O ATOM 425 CB ALA A 27 -3.050 -2.539 -0.931 1.00 0.00 C ATOM 0 H ALA A 27 -3.119 -4.742 -3.166 1.00 0.00 H new ATOM 0 HA ALA A 27 -3.366 -4.566 -0.349 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -3.697 -2.133 -0.153 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -2.018 -2.538 -0.581 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -3.130 -1.924 -1.827 1.00 0.00 H new ATOM 431 N TRP A 28 -5.474 -5.204 -1.823 1.00 0.00 N ATOM 432 CA TRP A 28 -6.841 -5.378 -2.290 1.00 0.00 C ATOM 433 C TRP A 28 -7.831 -5.174 -1.150 1.00 0.00 C ATOM 434 O TRP A 28 -8.691 -6.012 -0.886 1.00 0.00 O ATOM 435 CB TRP A 28 -7.011 -6.763 -2.886 1.00 0.00 C ATOM 436 CG TRP A 28 -7.853 -6.778 -4.125 1.00 0.00 C ATOM 437 CD1 TRP A 28 -7.443 -6.473 -5.389 1.00 0.00 C ATOM 438 CD2 TRP A 28 -9.243 -7.114 -4.223 1.00 0.00 C ATOM 439 NE1 TRP A 28 -8.492 -6.600 -6.269 1.00 0.00 N ATOM 440 CE2 TRP A 28 -9.607 -6.994 -5.577 1.00 0.00 C ATOM 441 CE3 TRP A 28 -10.211 -7.507 -3.299 1.00 0.00 C ATOM 442 CZ2 TRP A 28 -10.900 -7.255 -6.024 1.00 0.00 C ATOM 443 CZ3 TRP A 28 -11.494 -7.765 -3.743 1.00 0.00 C ATOM 444 CH2 TRP A 28 -11.827 -7.639 -5.097 1.00 0.00 C ATOM 0 H TRP A 28 -4.986 -6.075 -1.612 1.00 0.00 H new ATOM 0 HA TRP A 28 -7.043 -4.630 -3.057 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -6.028 -7.174 -3.118 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -7.462 -7.418 -2.141 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -6.441 -6.175 -5.660 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -8.447 -6.429 -7.274 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -9.962 -7.608 -2.253 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -11.161 -7.157 -7.067 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -12.251 -8.068 -3.035 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -12.837 -7.850 -5.415 1.00 0.00 H new ATOM 455 N ASN A 29 -7.674 -4.067 -0.462 1.00 0.00 N ATOM 456 CA ASN A 29 -8.603 -3.674 0.582 1.00 0.00 C ATOM 457 C ASN A 29 -9.890 -3.198 -0.055 1.00 0.00 C ATOM 458 O ASN A 29 -9.868 -2.524 -1.090 1.00 0.00 O ATOM 459 CB ASN A 29 -8.011 -2.568 1.465 1.00 0.00 C ATOM 460 CG ASN A 29 -6.701 -2.979 2.112 1.00 0.00 C ATOM 461 OD1 ASN A 29 -5.625 -2.793 1.542 1.00 0.00 O ATOM 462 ND2 ASN A 29 -6.781 -3.547 3.305 1.00 0.00 N ATOM 0 H ASN A 29 -6.904 -3.414 -0.606 1.00 0.00 H new ATOM 0 HA ASN A 29 -8.800 -4.536 1.219 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -7.850 -1.674 0.863 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -8.729 -2.304 2.242 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -5.933 -3.848 3.785 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -7.691 -3.684 3.745 1.00 0.00 H new ATOM 469 N VAL A 30 -11.006 -3.557 0.547 1.00 0.00 N ATOM 470 CA VAL A 30 -12.301 -3.211 -0.003 1.00 0.00 C ATOM 471 C VAL A 30 -12.734 -1.862 0.542 1.00 0.00 C ATOM 472 O VAL A 30 -13.238 -1.769 1.661 1.00 0.00 O ATOM 473 CB VAL A 30 -13.374 -4.259 0.352 1.00 0.00 C ATOM 474 CG1 VAL A 30 -14.519 -4.203 -0.647 1.00 0.00 C ATOM 475 CG2 VAL A 30 -12.778 -5.659 0.434 1.00 0.00 C ATOM 0 H VAL A 30 -11.042 -4.088 1.417 1.00 0.00 H new ATOM 0 HA VAL A 30 -12.203 -3.177 -1.088 1.00 0.00 H new ATOM 0 HB VAL A 30 -13.770 -4.020 1.339 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -15.269 -4.949 -0.383 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -14.971 -3.211 -0.627 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -14.139 -4.409 -1.648 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -13.561 -6.374 0.686 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -12.340 -5.925 -0.528 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -12.006 -5.681 1.203 1.00 0.00 H new ATOM 485 N CYS A 31 -12.522 -0.825 -0.242 1.00 0.00 N ATOM 486 CA CYS A 31 -12.840 0.529 0.180 1.00 0.00 C ATOM 487 C CYS A 31 -13.997 1.108 -0.619 1.00 0.00 C ATOM 488 O CYS A 31 -14.067 0.933 -1.836 1.00 0.00 O ATOM 489 CB CYS A 31 -11.612 1.426 0.036 1.00 0.00 C ATOM 490 SG CYS A 31 -10.874 1.403 -1.615 1.00 0.00 S ATOM 0 H CYS A 31 -12.129 -0.892 -1.181 1.00 0.00 H new ATOM 0 HA CYS A 31 -13.141 0.487 1.227 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -11.892 2.450 0.284 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -10.861 1.116 0.763 1.00 0.00 H new ATOM 0 HG CYS A 31 -11.805 1.221 -2.504 1.00 0.00 H new ATOM 496 N VAL A 32 -14.907 1.793 0.066 1.00 0.00 N ATOM 497 CA VAL A 32 -16.001 2.478 -0.609 1.00 0.00 C ATOM 498 C VAL A 32 -16.204 3.846 0.017 1.00 0.00 C ATOM 499 O VAL A 32 -15.777 4.087 1.147 1.00 0.00 O ATOM 500 CB VAL A 32 -17.336 1.691 -0.558 1.00 0.00 C ATOM 501 CG1 VAL A 32 -17.178 0.287 -1.121 1.00 0.00 C ATOM 502 CG2 VAL A 32 -17.889 1.647 0.856 1.00 0.00 C ATOM 0 H VAL A 32 -14.908 1.888 1.082 1.00 0.00 H new ATOM 0 HA VAL A 32 -15.720 2.567 -1.658 1.00 0.00 H new ATOM 0 HB VAL A 32 -18.052 2.221 -1.187 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -18.133 -0.235 -1.069 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -16.852 0.346 -2.160 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -16.435 -0.257 -0.538 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -18.825 1.089 0.863 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -17.170 1.157 1.513 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -18.069 2.663 1.208 1.00 0.00 H new ATOM 512 N TYR A 33 -16.842 4.742 -0.714 1.00 0.00 N ATOM 513 CA TYR A 33 -17.091 6.081 -0.213 1.00 0.00 C ATOM 514 C TYR A 33 -18.415 6.110 0.522 1.00 0.00 C ATOM 515 O TYR A 33 -19.473 6.334 -0.066 1.00 0.00 O ATOM 516 CB TYR A 33 -17.065 7.105 -1.348 1.00 0.00 C ATOM 517 CG TYR A 33 -15.770 7.081 -2.129 1.00 0.00 C ATOM 518 CD1 TYR A 33 -15.761 6.860 -3.500 1.00 0.00 C ATOM 519 CD2 TYR A 33 -14.552 7.261 -1.486 1.00 0.00 C ATOM 520 CE1 TYR A 33 -14.574 6.818 -4.206 1.00 0.00 C ATOM 521 CE2 TYR A 33 -13.363 7.224 -2.185 1.00 0.00 C ATOM 522 CZ TYR A 33 -13.378 7.002 -3.544 1.00 0.00 C ATOM 523 OH TYR A 33 -12.192 6.954 -4.242 1.00 0.00 O ATOM 0 H TYR A 33 -17.196 4.567 -1.654 1.00 0.00 H new ATOM 0 HA TYR A 33 -16.298 6.351 0.484 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -17.896 6.911 -2.026 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -17.217 8.102 -0.935 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -16.696 6.719 -4.022 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -14.535 7.433 -0.420 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -14.583 6.642 -5.272 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -12.425 7.368 -1.669 1.00 0.00 H new ATOM 0 HH TYR A 33 -11.444 7.104 -3.627 1.00 0.00 H new ATOM 533 N ARG A 34 -18.336 5.867 1.813 1.00 0.00 N ATOM 534 CA ARG A 34 -19.503 5.753 2.657 1.00 0.00 C ATOM 535 C ARG A 34 -19.754 7.076 3.364 1.00 0.00 C ATOM 536 O ARG A 34 -19.098 7.394 4.358 1.00 0.00 O ATOM 537 CB ARG A 34 -19.284 4.621 3.664 1.00 0.00 C ATOM 538 CG ARG A 34 -20.410 4.436 4.661 1.00 0.00 C ATOM 539 CD ARG A 34 -20.188 3.200 5.512 1.00 0.00 C ATOM 540 NE ARG A 34 -21.244 3.013 6.503 1.00 0.00 N ATOM 541 CZ ARG A 34 -21.675 1.821 6.910 1.00 0.00 C ATOM 542 NH1 ARG A 34 -21.193 0.712 6.365 1.00 0.00 N ATOM 543 NH2 ARG A 34 -22.606 1.740 7.848 1.00 0.00 N ATOM 0 H ARG A 34 -17.453 5.742 2.308 1.00 0.00 H new ATOM 0 HA ARG A 34 -20.381 5.519 2.055 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -19.144 3.688 3.117 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -18.360 4.812 4.210 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -20.480 5.315 5.302 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -21.359 4.351 4.131 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -20.138 2.322 4.868 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -19.226 3.279 6.019 1.00 0.00 H new ATOM 0 HE ARG A 34 -21.676 3.844 6.907 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -20.488 0.770 5.630 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -21.527 -0.198 6.681 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -22.992 2.590 8.258 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -22.937 0.827 8.161 1.00 0.00 H new ATOM 557 N ASN A 35 -20.681 7.856 2.812 1.00 0.00 N ATOM 558 CA ASN A 35 -21.024 9.169 3.354 1.00 0.00 C ATOM 559 C ASN A 35 -19.802 10.086 3.300 1.00 0.00 C ATOM 560 O ASN A 35 -19.487 10.802 4.248 1.00 0.00 O ATOM 561 CB ASN A 35 -21.555 9.038 4.791 1.00 0.00 C ATOM 562 CG ASN A 35 -22.253 10.294 5.287 1.00 0.00 C ATOM 563 OD1 ASN A 35 -23.462 10.456 5.113 1.00 0.00 O ATOM 564 ND2 ASN A 35 -21.500 11.186 5.903 1.00 0.00 N ATOM 0 H ASN A 35 -21.213 7.598 1.981 1.00 0.00 H new ATOM 0 HA ASN A 35 -21.815 9.610 2.747 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -22.250 8.200 4.840 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -20.726 8.803 5.458 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -21.916 12.048 6.255 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -20.502 11.013 6.027 1.00 0.00 H new ATOM 571 N GLY A 36 -19.089 10.035 2.184 1.00 0.00 N ATOM 572 CA GLY A 36 -17.923 10.879 2.013 1.00 0.00 C ATOM 573 C GLY A 36 -16.671 10.286 2.629 1.00 0.00 C ATOM 574 O GLY A 36 -15.557 10.676 2.280 1.00 0.00 O ATOM 0 H GLY A 36 -19.297 9.424 1.394 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -17.754 11.046 0.949 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -18.117 11.853 2.462 1.00 0.00 H new ATOM 578 N VAL A 37 -16.844 9.329 3.531 1.00 0.00 N ATOM 579 CA VAL A 37 -15.706 8.699 4.182 1.00 0.00 C ATOM 580 C VAL A 37 -15.361 7.394 3.487 1.00 0.00 C ATOM 581 O VAL A 37 -16.213 6.533 3.279 1.00 0.00 O ATOM 582 CB VAL A 37 -15.974 8.415 5.671 1.00 0.00 C ATOM 583 CG1 VAL A 37 -14.726 7.874 6.353 1.00 0.00 C ATOM 584 CG2 VAL A 37 -16.478 9.665 6.377 1.00 0.00 C ATOM 0 H VAL A 37 -17.754 8.975 3.826 1.00 0.00 H new ATOM 0 HA VAL A 37 -14.872 9.397 4.111 1.00 0.00 H new ATOM 0 HB VAL A 37 -16.751 7.653 5.736 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -14.940 7.681 7.404 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -14.420 6.947 5.869 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -13.922 8.606 6.275 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -16.661 9.441 7.428 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -15.730 10.454 6.299 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -17.405 9.997 5.910 1.00 0.00 H new ATOM 594 N ARG A 38 -14.105 7.266 3.128 1.00 0.00 N ATOM 595 CA ARG A 38 -13.626 6.105 2.406 1.00 0.00 C ATOM 596 C ARG A 38 -13.334 4.968 3.376 1.00 0.00 C ATOM 597 O ARG A 38 -12.286 4.936 4.022 1.00 0.00 O ATOM 598 CB ARG A 38 -12.376 6.471 1.610 1.00 0.00 C ATOM 599 CG ARG A 38 -11.827 5.336 0.768 1.00 0.00 C ATOM 600 CD ARG A 38 -10.565 5.760 0.040 1.00 0.00 C ATOM 601 NE ARG A 38 -10.020 4.684 -0.781 1.00 0.00 N ATOM 602 CZ ARG A 38 -8.743 4.310 -0.763 1.00 0.00 C ATOM 603 NH1 ARG A 38 -7.875 4.919 0.038 1.00 0.00 N ATOM 604 NH2 ARG A 38 -8.335 3.321 -1.542 1.00 0.00 N ATOM 0 H ARG A 38 -13.386 7.961 3.327 1.00 0.00 H new ATOM 0 HA ARG A 38 -14.396 5.771 1.711 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -12.606 7.314 0.959 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -11.602 6.804 2.301 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -11.613 4.477 1.404 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -12.579 5.018 0.045 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -10.782 6.622 -0.590 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -9.816 6.077 0.766 1.00 0.00 H new ATOM 0 HE ARG A 38 -10.656 4.189 -1.406 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -8.186 5.678 0.644 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -6.898 4.627 0.047 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -8.999 2.847 -2.155 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -7.357 3.033 -1.530 1.00 0.00 H new ATOM 618 N VAL A 39 -14.276 4.049 3.487 1.00 0.00 N ATOM 619 CA VAL A 39 -14.166 2.949 4.412 1.00 0.00 C ATOM 620 C VAL A 39 -13.537 1.748 3.738 1.00 0.00 C ATOM 621 O VAL A 39 -13.837 1.452 2.589 1.00 0.00 O ATOM 622 CB VAL A 39 -15.555 2.579 4.974 1.00 0.00 C ATOM 623 CG1 VAL A 39 -16.312 3.836 5.317 1.00 0.00 C ATOM 624 CG2 VAL A 39 -16.372 1.737 4.006 1.00 0.00 C ATOM 0 H VAL A 39 -15.135 4.049 2.937 1.00 0.00 H new ATOM 0 HA VAL A 39 -13.525 3.257 5.238 1.00 0.00 H new ATOM 0 HB VAL A 39 -15.394 1.977 5.868 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -17.293 3.573 5.714 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -15.757 4.402 6.066 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -16.434 4.443 4.420 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -17.339 1.506 4.452 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -16.523 2.291 3.080 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -15.840 0.810 3.792 1.00 0.00 H new ATOM 634 N CYS A 40 -12.649 1.078 4.440 1.00 0.00 N ATOM 635 CA CYS A 40 -12.010 -0.105 3.905 1.00 0.00 C ATOM 636 C CYS A 40 -12.162 -1.271 4.865 1.00 0.00 C ATOM 637 O CYS A 40 -11.870 -1.154 6.055 1.00 0.00 O ATOM 638 CB CYS A 40 -10.535 0.167 3.602 1.00 0.00 C ATOM 639 SG CYS A 40 -9.586 0.824 4.993 1.00 0.00 S ATOM 0 H CYS A 40 -12.353 1.332 5.382 1.00 0.00 H new ATOM 0 HA CYS A 40 -12.502 -0.369 2.969 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -10.070 -0.761 3.268 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -10.473 0.871 2.772 1.00 0.00 H new ATOM 0 HG CYS A 40 -10.081 0.374 6.107 1.00 0.00 H new ATOM 645 N HIS A 41 -12.639 -2.386 4.344 1.00 0.00 N ATOM 646 CA HIS A 41 -12.852 -3.573 5.156 1.00 0.00 C ATOM 647 C HIS A 41 -12.119 -4.762 4.582 1.00 0.00 C ATOM 648 O HIS A 41 -11.649 -4.726 3.441 1.00 0.00 O ATOM 649 CB HIS A 41 -14.341 -3.912 5.303 1.00 0.00 C ATOM 650 CG HIS A 41 -15.090 -4.100 4.014 1.00 0.00 C ATOM 651 ND1 HIS A 41 -15.362 -5.342 3.479 1.00 0.00 N ATOM 652 CD2 HIS A 41 -15.664 -3.201 3.177 1.00 0.00 C ATOM 653 CE1 HIS A 41 -16.070 -5.198 2.375 1.00 0.00 C ATOM 654 NE2 HIS A 41 -16.267 -3.910 2.170 1.00 0.00 N ATOM 0 H HIS A 41 -12.887 -2.496 3.361 1.00 0.00 H new ATOM 0 HA HIS A 41 -12.454 -3.348 6.146 1.00 0.00 H new ATOM 0 HB2 HIS A 41 -14.432 -4.824 5.893 1.00 0.00 H new ATOM 0 HB3 HIS A 41 -14.823 -3.116 5.871 1.00 0.00 H new ATOM 0 HD1 HIS A 41 -15.062 -6.233 3.875 1.00 0.00 H new ATOM 0 HD2 HIS A 41 -15.649 -2.126 3.284 1.00 0.00 H new ATOM 0 HE1 HIS A 41 -16.428 -5.999 1.746 1.00 0.00 H new ATOM 663 N ARG A 42 -12.020 -5.804 5.391 1.00 0.00 N ATOM 664 CA ARG A 42 -11.422 -7.055 4.960 1.00 0.00 C ATOM 665 C ARG A 42 -12.271 -7.673 3.856 1.00 0.00 C ATOM 666 O ARG A 42 -13.477 -7.416 3.764 1.00 0.00 O ATOM 667 CB ARG A 42 -11.298 -8.031 6.136 1.00 0.00 C ATOM 668 CG ARG A 42 -12.633 -8.518 6.673 1.00 0.00 C ATOM 669 CD ARG A 42 -12.452 -9.515 7.806 1.00 0.00 C ATOM 670 NE ARG A 42 -13.733 -10.004 8.312 1.00 0.00 N ATOM 671 CZ ARG A 42 -13.858 -10.911 9.279 1.00 0.00 C ATOM 672 NH1 ARG A 42 -12.781 -11.438 9.849 1.00 0.00 N ATOM 673 NH2 ARG A 42 -15.061 -11.294 9.679 1.00 0.00 N ATOM 0 H ARG A 42 -12.349 -5.807 6.356 1.00 0.00 H new ATOM 0 HA ARG A 42 -10.422 -6.852 4.578 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -10.708 -8.892 5.821 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -10.748 -7.546 6.942 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -13.216 -7.667 7.026 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -13.202 -8.982 5.867 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -11.855 -10.357 7.457 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -11.897 -9.045 8.618 1.00 0.00 H new ATOM 0 HE ARG A 42 -14.585 -9.627 7.898 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -11.851 -11.149 9.547 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -12.884 -12.132 10.589 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -15.894 -10.894 9.246 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -15.155 -11.989 10.420 1.00 0.00 H new ATOM 687 N ARG A 43 -11.638 -8.478 3.025 1.00 0.00 N ATOM 688 CA ARG A 43 -12.308 -9.101 1.903 1.00 0.00 C ATOM 689 C ARG A 43 -13.244 -10.198 2.369 1.00 0.00 C ATOM 690 O ARG A 43 -12.942 -10.942 3.304 1.00 0.00 O ATOM 691 CB ARG A 43 -11.283 -9.669 0.934 1.00 0.00 C ATOM 692 CG ARG A 43 -10.445 -8.597 0.263 1.00 0.00 C ATOM 693 CD ARG A 43 -9.188 -9.173 -0.360 1.00 0.00 C ATOM 694 NE ARG A 43 -8.173 -9.488 0.642 1.00 0.00 N ATOM 695 CZ ARG A 43 -6.902 -9.749 0.349 1.00 0.00 C ATOM 696 NH1 ARG A 43 -6.512 -9.823 -0.918 1.00 0.00 N ATOM 697 NH2 ARG A 43 -6.023 -9.945 1.326 1.00 0.00 N ATOM 0 H ARG A 43 -10.650 -8.717 3.109 1.00 0.00 H new ATOM 0 HA ARG A 43 -12.900 -8.340 1.395 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -10.626 -10.354 1.469 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -11.797 -10.252 0.170 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -11.037 -8.101 -0.506 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -10.172 -7.837 0.995 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -9.440 -10.076 -0.916 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -8.780 -8.461 -1.077 1.00 0.00 H new ATOM 0 HE ARG A 43 -8.455 -9.509 1.622 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -7.187 -9.680 -1.669 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -5.537 -10.023 -1.141 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -6.323 -9.895 2.300 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -5.048 -10.145 1.102 1.00 0.00 H new ATOM 711 N ALA A 44 -14.373 -10.278 1.703 1.00 0.00 N ATOM 712 CA ALA A 44 -15.401 -11.254 2.018 1.00 0.00 C ATOM 713 C ALA A 44 -16.220 -11.557 0.774 1.00 0.00 C ATOM 714 O ALA A 44 -17.409 -11.231 0.694 1.00 0.00 O ATOM 715 CB ALA A 44 -16.294 -10.747 3.142 1.00 0.00 C ATOM 0 H ALA A 44 -14.609 -9.666 0.922 1.00 0.00 H new ATOM 0 HA ALA A 44 -14.924 -12.174 2.357 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -17.058 -11.492 3.364 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -15.692 -10.569 4.033 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -16.772 -9.817 2.835 1.00 0.00 H new ATOM 721 N ASN A 45 -15.571 -12.165 -0.206 1.00 0.00 N ATOM 722 CA ASN A 45 -16.211 -12.466 -1.474 1.00 0.00 C ATOM 723 C ASN A 45 -16.969 -13.777 -1.379 1.00 0.00 C ATOM 724 O ASN A 45 -16.348 -14.843 -1.557 1.00 0.00 O ATOM 725 CB ASN A 45 -15.179 -12.536 -2.605 1.00 0.00 C ATOM 726 CG ASN A 45 -14.475 -11.212 -2.851 1.00 0.00 C ATOM 727 OD1 ASN A 45 -15.166 -10.110 -2.605 1.00 0.00 O flip ATOM 728 ND2 ASN A 45 -13.317 -11.180 -3.267 1.00 0.00 N flip ATOM 729 OXT ASN A 45 -18.188 -13.740 -1.118 1.00 0.00 O ATOM 0 H ASN A 45 -14.597 -12.461 -0.146 1.00 0.00 H new ATOM 0 HA ASN A 45 -16.913 -11.664 -1.700 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -14.436 -13.297 -2.365 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -15.675 -12.853 -3.522 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -12.815 -12.050 -3.446 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -12.859 -10.284 -3.433 1.00 0.00 H new TER 736 ASN A 45