USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 206 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 7 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0142) 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 HD1:sc= -0.255 X(o=-0.26,f=-0.62) USER MOD ----------------------------------------------------------------- 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 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 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 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 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 0 HE2 HIS A 41 -16.784 -3.507 1.389 1.00 0.00 H new