USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 201 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 3 CYS SG : rot 24:sc= 0.095 USER MOD Set 1.2: A 6 CYS SG : rot 11:sc= 0.315 USER MOD Set 1.3: A 19 HIS : no HD1:sc= -1.4 K(o=-1.3,f=-4) USER MOD Set 1.4: A 20 GLN : amide:sc= -0.167 X(o=-1.3,f=-1.7) USER MOD Set 1.5: A 23 HIS : no HE2:sc= -0.104 K(o=-1.3,f=-2.7) USER MOD Set 2.1: A 2 LYS NZ :NH3+ 148:sc= 0.434 (180deg=-0.00896) USER MOD Set 2.2: A 9 SER OG : rot 180:sc= 0.569 USER MOD Single : A 1 TYR N :NH3+ -157:sc= 1.28 (180deg=0.833) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ -173:sc=-0.00247 (180deg=-0.0815) USER MOD Single : A 14 SER OG : rot 101:sc= 0.088 USER MOD Single : A 17 SER OG : rot 78:sc= 0.971 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 7 N TYR A 1 8.137 -2.951 1.567 1.00 0.00 N ATOM 8 CA TYR A 1 7.026 -2.923 2.501 1.00 0.00 C ATOM 9 C TYR A 1 5.872 -3.713 1.896 1.00 0.00 C ATOM 10 O TYR A 1 5.515 -3.473 0.745 1.00 0.00 O ATOM 11 CB TYR A 1 6.554 -1.484 2.746 1.00 0.00 C ATOM 12 CG TYR A 1 7.577 -0.483 3.244 1.00 0.00 C ATOM 13 CD1 TYR A 1 8.601 -0.868 4.131 1.00 0.00 C ATOM 14 CD2 TYR A 1 7.389 0.879 2.947 1.00 0.00 C ATOM 15 CE1 TYR A 1 9.429 0.107 4.716 1.00 0.00 C ATOM 16 CE2 TYR A 1 8.193 1.851 3.561 1.00 0.00 C ATOM 17 CZ TYR A 1 9.216 1.467 4.440 1.00 0.00 C ATOM 18 OH TYR A 1 9.947 2.428 5.073 1.00 0.00 O ATOM 0 H1 TYR A 1 9.026 -2.778 2.079 1.00 0.00 H new ATOM 0 H2 TYR A 1 8.179 -3.882 1.105 1.00 0.00 H new ATOM 0 H3 TYR A 1 8.004 -2.213 0.847 1.00 0.00 H new ATOM 0 HA TYR A 1 7.349 -3.354 3.449 1.00 0.00 H new ATOM 0 HB2 TYR A 1 6.139 -1.104 1.813 1.00 0.00 H new ATOM 0 HB3 TYR A 1 5.738 -1.517 3.468 1.00 0.00 H new ATOM 0 HD1 TYR A 1 8.751 -1.912 4.362 1.00 0.00 H new ATOM 0 HD2 TYR A 1 6.624 1.177 2.245 1.00 0.00 H new ATOM 0 HE1 TYR A 1 10.229 -0.191 5.378 1.00 0.00 H new ATOM 0 HE2 TYR A 1 8.024 2.898 3.356 1.00 0.00 H new ATOM 0 HH TYR A 1 9.666 3.313 4.758 1.00 0.00 H new ATOM 28 N LYS A 2 5.294 -4.636 2.665 1.00 0.00 N ATOM 29 CA LYS A 2 4.166 -5.444 2.237 1.00 0.00 C ATOM 30 C LYS A 2 2.897 -4.775 2.763 1.00 0.00 C ATOM 31 O LYS A 2 2.779 -4.537 3.962 1.00 0.00 O ATOM 32 CB LYS A 2 4.322 -6.878 2.756 1.00 0.00 C ATOM 33 CG LYS A 2 5.563 -7.580 2.179 1.00 0.00 C ATOM 34 CD LYS A 2 5.409 -7.915 0.686 1.00 0.00 C ATOM 35 CE LYS A 2 6.621 -8.692 0.163 1.00 0.00 C ATOM 36 NZ LYS A 2 7.821 -7.840 0.087 1.00 0.00 N ATOM 0 H LYS A 2 5.605 -4.842 3.614 1.00 0.00 H new ATOM 0 HA LYS A 2 4.113 -5.509 1.150 1.00 0.00 H new ATOM 0 HB2 LYS A 2 4.390 -6.862 3.844 1.00 0.00 H new ATOM 0 HB3 LYS A 2 3.432 -7.453 2.501 1.00 0.00 H new ATOM 0 HG2 LYS A 2 6.435 -6.941 2.317 1.00 0.00 H new ATOM 0 HG3 LYS A 2 5.750 -8.498 2.737 1.00 0.00 H new ATOM 0 HD2 LYS A 2 4.504 -8.503 0.534 1.00 0.00 H new ATOM 0 HD3 LYS A 2 5.290 -6.994 0.115 1.00 0.00 H new ATOM 0 HE2 LYS A 2 6.818 -9.542 0.816 1.00 0.00 H new ATOM 0 HE3 LYS A 2 6.397 -9.095 -0.825 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 8.668 -8.416 0.267 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 7.886 -7.416 -0.860 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 7.757 -7.086 0.800 1.00 0.00 H new ATOM 50 N CYS A 3 1.950 -4.461 1.874 1.00 0.00 N ATOM 51 CA CYS A 3 0.700 -3.799 2.242 1.00 0.00 C ATOM 52 C CYS A 3 -0.170 -4.617 3.206 1.00 0.00 C ATOM 53 O CYS A 3 -1.019 -4.051 3.893 1.00 0.00 O ATOM 54 CB CYS A 3 -0.058 -3.383 0.975 1.00 0.00 C ATOM 55 SG CYS A 3 -1.853 -3.513 1.066 1.00 0.00 S ATOM 0 H CYS A 3 2.031 -4.660 0.877 1.00 0.00 H new ATOM 0 HA CYS A 3 0.958 -2.903 2.806 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.202 -2.351 0.739 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.292 -3.997 0.145 1.00 0.00 H new ATOM 0 HG CYS A 3 -2.230 -3.451 2.309 1.00 0.00 H new ATOM 60 N GLY A 4 0.005 -5.939 3.278 1.00 0.00 N ATOM 61 CA GLY A 4 -0.765 -6.778 4.191 1.00 0.00 C ATOM 62 C GLY A 4 -2.144 -7.102 3.621 1.00 0.00 C ATOM 63 O GLY A 4 -2.522 -8.268 3.555 1.00 0.00 O ATOM 0 H GLY A 4 0.679 -6.451 2.709 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.222 -7.704 4.382 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.876 -6.270 5.149 1.00 0.00 H new ATOM 67 N LEU A 5 -2.889 -6.083 3.180 1.00 0.00 N ATOM 68 CA LEU A 5 -4.205 -6.283 2.573 1.00 0.00 C ATOM 69 C LEU A 5 -4.023 -6.993 1.225 1.00 0.00 C ATOM 70 O LEU A 5 -4.917 -7.693 0.756 1.00 0.00 O ATOM 71 CB LEU A 5 -4.930 -4.943 2.377 1.00 0.00 C ATOM 72 CG LEU A 5 -5.007 -4.070 3.640 1.00 0.00 C ATOM 73 CD1 LEU A 5 -5.596 -2.708 3.261 1.00 0.00 C ATOM 74 CD2 LEU A 5 -5.870 -4.723 4.726 1.00 0.00 C ATOM 0 H LEU A 5 -2.599 -5.107 3.234 1.00 0.00 H new ATOM 0 HA LEU A 5 -4.817 -6.895 3.235 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -4.423 -4.381 1.593 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -5.942 -5.140 2.024 1.00 0.00 H new ATOM 0 HG LEU A 5 -4.001 -3.953 4.044 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -5.656 -2.078 4.148 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -4.957 -2.229 2.519 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -6.594 -2.846 2.846 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -5.901 -4.077 5.603 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -6.882 -4.870 4.348 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -5.442 -5.687 5.000 1.00 0.00 H new ATOM 86 N CYS A 6 -2.844 -6.827 0.621 1.00 0.00 N ATOM 87 CA CYS A 6 -2.394 -7.457 -0.596 1.00 0.00 C ATOM 88 C CYS A 6 -0.877 -7.369 -0.465 1.00 0.00 C ATOM 89 O CYS A 6 -0.317 -6.286 -0.326 1.00 0.00 O ATOM 90 CB CYS A 6 -2.966 -6.807 -1.860 1.00 0.00 C ATOM 91 SG CYS A 6 -2.279 -5.217 -2.369 1.00 0.00 S ATOM 0 H CYS A 6 -2.137 -6.201 1.007 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.740 -8.484 -0.713 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -2.838 -7.508 -2.685 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.039 -6.678 -1.715 1.00 0.00 H new ATOM 0 HG CYS A 6 -1.205 -4.968 -1.681 1.00 0.00 H new ATOM 96 N GLU A 7 -0.202 -8.512 -0.432 1.00 0.00 N ATOM 97 CA GLU A 7 1.236 -8.610 -0.212 1.00 0.00 C ATOM 98 C GLU A 7 2.110 -8.144 -1.386 1.00 0.00 C ATOM 99 O GLU A 7 3.043 -8.837 -1.784 1.00 0.00 O ATOM 100 CB GLU A 7 1.571 -10.034 0.268 1.00 0.00 C ATOM 101 CG GLU A 7 1.020 -11.130 -0.663 1.00 0.00 C ATOM 102 CD GLU A 7 1.629 -12.498 -0.362 1.00 0.00 C ATOM 103 OE1 GLU A 7 1.885 -12.760 0.833 1.00 0.00 O ATOM 104 OE2 GLU A 7 1.818 -13.260 -1.334 1.00 0.00 O ATOM 0 H GLU A 7 -0.651 -9.419 -0.561 1.00 0.00 H new ATOM 0 HA GLU A 7 1.494 -7.894 0.568 1.00 0.00 H new ATOM 0 HB2 GLU A 7 2.653 -10.140 0.344 1.00 0.00 H new ATOM 0 HB3 GLU A 7 1.165 -10.178 1.269 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -0.063 -11.185 -0.557 1.00 0.00 H new ATOM 0 HG3 GLU A 7 1.226 -10.862 -1.699 1.00 0.00 H new ATOM 111 N ARG A 8 1.839 -6.952 -1.918 1.00 0.00 N ATOM 112 CA ARG A 8 2.634 -6.350 -2.972 1.00 0.00 C ATOM 113 C ARG A 8 3.730 -5.551 -2.260 1.00 0.00 C ATOM 114 O ARG A 8 3.491 -5.002 -1.185 1.00 0.00 O ATOM 115 CB ARG A 8 1.739 -5.489 -3.873 1.00 0.00 C ATOM 116 CG ARG A 8 2.508 -4.986 -5.100 1.00 0.00 C ATOM 117 CD ARG A 8 1.648 -4.056 -5.965 1.00 0.00 C ATOM 118 NE ARG A 8 2.322 -3.735 -7.231 1.00 0.00 N ATOM 119 CZ ARG A 8 3.365 -2.903 -7.368 1.00 0.00 C ATOM 120 NH1 ARG A 8 3.879 -2.266 -6.315 1.00 0.00 N ATOM 121 NH2 ARG A 8 3.900 -2.714 -8.574 1.00 0.00 N ATOM 0 H ARG A 8 1.051 -6.376 -1.621 1.00 0.00 H new ATOM 0 HA ARG A 8 3.091 -7.084 -3.636 1.00 0.00 H new ATOM 0 HB2 ARG A 8 0.875 -6.071 -4.195 1.00 0.00 H new ATOM 0 HB3 ARG A 8 1.358 -4.640 -3.306 1.00 0.00 H new ATOM 0 HG2 ARG A 8 3.404 -4.457 -4.776 1.00 0.00 H new ATOM 0 HG3 ARG A 8 2.838 -5.836 -5.697 1.00 0.00 H new ATOM 0 HD2 ARG A 8 0.688 -4.530 -6.171 1.00 0.00 H new ATOM 0 HD3 ARG A 8 1.438 -3.137 -5.418 1.00 0.00 H new ATOM 0 HE ARG A 8 1.967 -4.182 -8.076 1.00 0.00 H new ATOM 0 HH11 ARG A 8 3.479 -2.408 -5.388 1.00 0.00 H new ATOM 0 HH12 ARG A 8 4.672 -1.637 -6.437 1.00 0.00 H new ATOM 0 HH21 ARG A 8 3.516 -3.200 -9.384 1.00 0.00 H new ATOM 0 HH22 ARG A 8 4.693 -2.083 -8.687 1.00 0.00 H new ATOM 135 N SER A 9 4.926 -5.513 -2.844 1.00 0.00 N ATOM 136 CA SER A 9 6.093 -4.831 -2.300 1.00 0.00 C ATOM 137 C SER A 9 6.133 -3.352 -2.701 1.00 0.00 C ATOM 138 O SER A 9 6.020 -3.045 -3.886 1.00 0.00 O ATOM 139 CB SER A 9 7.350 -5.536 -2.817 1.00 0.00 C ATOM 140 OG SER A 9 7.221 -6.935 -2.644 1.00 0.00 O ATOM 0 H SER A 9 5.113 -5.971 -3.736 1.00 0.00 H new ATOM 0 HA SER A 9 6.041 -4.872 -1.212 1.00 0.00 H new ATOM 0 HB2 SER A 9 7.501 -5.303 -3.871 1.00 0.00 H new ATOM 0 HB3 SER A 9 8.228 -5.174 -2.282 1.00 0.00 H new ATOM 0 HG SER A 9 8.027 -7.382 -2.978 1.00 0.00 H new ATOM 146 N PHE A 10 6.317 -2.448 -1.731 1.00 0.00 N ATOM 147 CA PHE A 10 6.428 -1.006 -1.948 1.00 0.00 C ATOM 148 C PHE A 10 7.750 -0.509 -1.363 1.00 0.00 C ATOM 149 O PHE A 10 8.122 -0.896 -0.258 1.00 0.00 O ATOM 150 CB PHE A 10 5.253 -0.288 -1.290 1.00 0.00 C ATOM 151 CG PHE A 10 3.910 -0.744 -1.819 1.00 0.00 C ATOM 152 CD1 PHE A 10 3.266 -1.858 -1.247 1.00 0.00 C ATOM 153 CD2 PHE A 10 3.372 -0.143 -2.969 1.00 0.00 C ATOM 154 CE1 PHE A 10 2.121 -2.396 -1.846 1.00 0.00 C ATOM 155 CE2 PHE A 10 2.224 -0.683 -3.570 1.00 0.00 C ATOM 156 CZ PHE A 10 1.622 -1.831 -3.028 1.00 0.00 C ATOM 0 H PHE A 10 6.394 -2.710 -0.748 1.00 0.00 H new ATOM 0 HA PHE A 10 6.407 -0.794 -3.017 1.00 0.00 H new ATOM 0 HB2 PHE A 10 5.289 -0.455 -0.213 1.00 0.00 H new ATOM 0 HB3 PHE A 10 5.355 0.785 -1.450 1.00 0.00 H new ATOM 0 HD1 PHE A 10 3.657 -2.299 -0.342 1.00 0.00 H new ATOM 0 HD2 PHE A 10 3.841 0.734 -3.390 1.00 0.00 H new ATOM 0 HE1 PHE A 10 1.623 -3.244 -1.399 1.00 0.00 H new ATOM 0 HE2 PHE A 10 1.804 -0.216 -4.449 1.00 0.00 H new ATOM 0 HZ PHE A 10 0.773 -2.279 -3.523 1.00 0.00 H new ATOM 166 N VAL A 11 8.463 0.341 -2.102 1.00 0.00 N ATOM 167 CA VAL A 11 9.763 0.853 -1.686 1.00 0.00 C ATOM 168 C VAL A 11 9.682 1.992 -0.663 1.00 0.00 C ATOM 169 O VAL A 11 10.580 2.116 0.165 1.00 0.00 O ATOM 170 CB VAL A 11 10.600 1.248 -2.918 1.00 0.00 C ATOM 171 CG1 VAL A 11 10.704 0.076 -3.901 1.00 0.00 C ATOM 172 CG2 VAL A 11 10.056 2.482 -3.652 1.00 0.00 C ATOM 0 H VAL A 11 8.152 0.693 -3.007 1.00 0.00 H new ATOM 0 HA VAL A 11 10.266 0.040 -1.162 1.00 0.00 H new ATOM 0 HB VAL A 11 11.588 1.507 -2.537 1.00 0.00 H new ATOM 0 HG11 VAL A 11 11.299 0.376 -4.764 1.00 0.00 H new ATOM 0 HG12 VAL A 11 11.181 -0.771 -3.408 1.00 0.00 H new ATOM 0 HG13 VAL A 11 9.706 -0.212 -4.231 1.00 0.00 H new ATOM 0 HG21 VAL A 11 10.692 2.705 -4.509 1.00 0.00 H new ATOM 0 HG22 VAL A 11 9.041 2.283 -3.995 1.00 0.00 H new ATOM 0 HG23 VAL A 11 10.049 3.335 -2.974 1.00 0.00 H new ATOM 182 N GLU A 12 8.638 2.829 -0.722 1.00 0.00 N ATOM 183 CA GLU A 12 8.494 3.986 0.158 1.00 0.00 C ATOM 184 C GLU A 12 7.095 4.087 0.774 1.00 0.00 C ATOM 185 O GLU A 12 6.109 3.597 0.221 1.00 0.00 O ATOM 186 CB GLU A 12 8.895 5.259 -0.607 1.00 0.00 C ATOM 187 CG GLU A 12 8.094 5.465 -1.904 1.00 0.00 C ATOM 188 CD GLU A 12 8.502 6.731 -2.653 1.00 0.00 C ATOM 189 OE1 GLU A 12 9.726 6.949 -2.787 1.00 0.00 O ATOM 190 OE2 GLU A 12 7.576 7.452 -3.085 1.00 0.00 O ATOM 0 H GLU A 12 7.870 2.719 -1.384 1.00 0.00 H new ATOM 0 HA GLU A 12 9.167 3.863 1.006 1.00 0.00 H new ATOM 0 HB2 GLU A 12 8.753 6.124 0.041 1.00 0.00 H new ATOM 0 HB3 GLU A 12 9.957 5.211 -0.847 1.00 0.00 H new ATOM 0 HG2 GLU A 12 8.235 4.602 -2.554 1.00 0.00 H new ATOM 0 HG3 GLU A 12 7.031 5.515 -1.666 1.00 0.00 H new ATOM 197 N LYS A 13 7.024 4.745 1.937 1.00 0.00 N ATOM 198 CA LYS A 13 5.792 4.931 2.691 1.00 0.00 C ATOM 199 C LYS A 13 4.742 5.648 1.843 1.00 0.00 C ATOM 200 O LYS A 13 3.574 5.265 1.841 1.00 0.00 O ATOM 201 CB LYS A 13 6.070 5.708 3.985 1.00 0.00 C ATOM 202 CG LYS A 13 7.016 4.967 4.944 1.00 0.00 C ATOM 203 CD LYS A 13 7.051 5.614 6.337 1.00 0.00 C ATOM 204 CE LYS A 13 7.585 7.053 6.342 1.00 0.00 C ATOM 205 NZ LYS A 13 8.951 7.134 5.795 1.00 0.00 N ATOM 0 H LYS A 13 7.838 5.168 2.383 1.00 0.00 H new ATOM 0 HA LYS A 13 5.398 3.950 2.957 1.00 0.00 H new ATOM 0 HB2 LYS A 13 6.503 6.676 3.734 1.00 0.00 H new ATOM 0 HB3 LYS A 13 5.126 5.903 4.494 1.00 0.00 H new ATOM 0 HG2 LYS A 13 6.698 3.928 5.035 1.00 0.00 H new ATOM 0 HG3 LYS A 13 8.022 4.957 4.524 1.00 0.00 H new ATOM 0 HD2 LYS A 13 6.044 5.609 6.754 1.00 0.00 H new ATOM 0 HD3 LYS A 13 7.671 5.005 6.994 1.00 0.00 H new ATOM 0 HE2 LYS A 13 6.921 7.689 5.756 1.00 0.00 H new ATOM 0 HE3 LYS A 13 7.579 7.439 7.361 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 9.320 8.098 5.924 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 9.565 6.458 6.293 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 8.933 6.903 4.781 1.00 0.00 H new ATOM 219 N SER A 14 5.147 6.691 1.117 1.00 0.00 N ATOM 220 CA SER A 14 4.274 7.460 0.246 1.00 0.00 C ATOM 221 C SER A 14 3.561 6.550 -0.760 1.00 0.00 C ATOM 222 O SER A 14 2.371 6.712 -1.032 1.00 0.00 O ATOM 223 CB SER A 14 5.133 8.512 -0.463 1.00 0.00 C ATOM 224 OG SER A 14 6.091 9.018 0.450 1.00 0.00 O ATOM 0 H SER A 14 6.110 7.027 1.122 1.00 0.00 H new ATOM 0 HA SER A 14 3.494 7.949 0.829 1.00 0.00 H new ATOM 0 HB2 SER A 14 5.632 8.071 -1.326 1.00 0.00 H new ATOM 0 HB3 SER A 14 4.505 9.321 -0.837 1.00 0.00 H new ATOM 0 HG SER A 14 6.958 8.593 0.283 1.00 0.00 H new ATOM 230 N ALA A 15 4.294 5.580 -1.315 1.00 0.00 N ATOM 231 CA ALA A 15 3.756 4.647 -2.290 1.00 0.00 C ATOM 232 C ALA A 15 2.686 3.801 -1.618 1.00 0.00 C ATOM 233 O ALA A 15 1.615 3.613 -2.184 1.00 0.00 O ATOM 234 CB ALA A 15 4.863 3.788 -2.906 1.00 0.00 C ATOM 0 H ALA A 15 5.278 5.426 -1.096 1.00 0.00 H new ATOM 0 HA ALA A 15 3.304 5.198 -3.114 1.00 0.00 H new ATOM 0 HB1 ALA A 15 4.429 3.100 -3.631 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.588 4.431 -3.405 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.362 3.220 -2.121 1.00 0.00 H new ATOM 240 N LEU A 16 2.956 3.302 -0.409 1.00 0.00 N ATOM 241 CA LEU A 16 2.019 2.510 0.342 1.00 0.00 C ATOM 242 C LEU A 16 0.756 3.332 0.618 1.00 0.00 C ATOM 243 O LEU A 16 -0.361 2.892 0.348 1.00 0.00 O ATOM 244 CB LEU A 16 2.735 2.099 1.637 1.00 0.00 C ATOM 245 CG LEU A 16 2.243 0.784 2.226 1.00 0.00 C ATOM 246 CD1 LEU A 16 0.735 0.751 2.401 1.00 0.00 C ATOM 247 CD2 LEU A 16 2.603 -0.381 1.322 1.00 0.00 C ATOM 0 H LEU A 16 3.846 3.447 0.068 1.00 0.00 H new ATOM 0 HA LEU A 16 1.701 1.621 -0.202 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.804 2.019 1.439 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.606 2.888 2.378 1.00 0.00 H new ATOM 0 HG LEU A 16 2.728 0.701 3.198 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.439 -0.209 2.824 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.429 1.553 3.072 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.253 0.885 1.432 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.241 -1.310 1.764 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.141 -0.240 0.345 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.686 -0.431 1.207 1.00 0.00 H new ATOM 259 N SER A 17 0.949 4.539 1.153 1.00 0.00 N ATOM 260 CA SER A 17 -0.120 5.467 1.483 1.00 0.00 C ATOM 261 C SER A 17 -1.045 5.625 0.277 1.00 0.00 C ATOM 262 O SER A 17 -2.255 5.439 0.390 1.00 0.00 O ATOM 263 CB SER A 17 0.471 6.809 1.925 1.00 0.00 C ATOM 264 OG SER A 17 1.409 6.622 2.970 1.00 0.00 O ATOM 0 H SER A 17 1.877 4.901 1.372 1.00 0.00 H new ATOM 0 HA SER A 17 -0.709 5.078 2.313 1.00 0.00 H new ATOM 0 HB2 SER A 17 0.955 7.296 1.078 1.00 0.00 H new ATOM 0 HB3 SER A 17 -0.327 7.471 2.260 1.00 0.00 H new ATOM 0 HG SER A 17 2.253 6.292 2.597 1.00 0.00 H new ATOM 270 N ARG A 18 -0.468 5.951 -0.882 1.00 0.00 N ATOM 271 CA ARG A 18 -1.235 6.092 -2.108 1.00 0.00 C ATOM 272 C ARG A 18 -1.890 4.756 -2.478 1.00 0.00 C ATOM 273 O ARG A 18 -3.072 4.722 -2.819 1.00 0.00 O ATOM 274 CB ARG A 18 -0.329 6.615 -3.229 1.00 0.00 C ATOM 275 CG ARG A 18 0.025 8.089 -2.987 1.00 0.00 C ATOM 276 CD ARG A 18 1.114 8.573 -3.948 1.00 0.00 C ATOM 277 NE ARG A 18 2.404 7.942 -3.639 1.00 0.00 N ATOM 278 CZ ARG A 18 3.554 8.206 -4.275 1.00 0.00 C ATOM 279 NH1 ARG A 18 3.588 9.095 -5.268 1.00 0.00 N ATOM 280 NH2 ARG A 18 4.675 7.582 -3.909 1.00 0.00 N ATOM 0 H ARG A 18 0.532 6.121 -0.990 1.00 0.00 H new ATOM 0 HA ARG A 18 -2.035 6.817 -1.959 1.00 0.00 H new ATOM 0 HB2 ARG A 18 0.582 6.019 -3.277 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -0.831 6.508 -4.191 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -0.867 8.703 -3.109 1.00 0.00 H new ATOM 0 HG3 ARG A 18 0.363 8.218 -1.959 1.00 0.00 H new ATOM 0 HD2 ARG A 18 0.828 8.342 -4.974 1.00 0.00 H new ATOM 0 HD3 ARG A 18 1.209 9.657 -3.880 1.00 0.00 H new ATOM 0 HE ARG A 18 2.426 7.254 -2.887 1.00 0.00 H new ATOM 0 HH11 ARG A 18 2.735 9.579 -5.548 1.00 0.00 H new ATOM 0 HH12 ARG A 18 4.467 9.291 -5.747 1.00 0.00 H new ATOM 0 HH21 ARG A 18 4.656 6.905 -3.146 1.00 0.00 H new ATOM 0 HH22 ARG A 18 5.551 7.782 -4.392 1.00 0.00 H new ATOM 294 N HIS A 19 -1.142 3.650 -2.397 1.00 0.00 N ATOM 295 CA HIS A 19 -1.636 2.329 -2.729 1.00 0.00 C ATOM 296 C HIS A 19 -2.882 1.992 -1.915 1.00 0.00 C ATOM 297 O HIS A 19 -3.774 1.360 -2.466 1.00 0.00 O ATOM 298 CB HIS A 19 -0.492 1.328 -2.587 1.00 0.00 C ATOM 299 CG HIS A 19 -0.968 -0.082 -2.701 1.00 0.00 C ATOM 300 ND1 HIS A 19 -1.405 -0.704 -3.847 1.00 0.00 N ATOM 301 CD2 HIS A 19 -1.293 -0.869 -1.638 1.00 0.00 C ATOM 302 CE1 HIS A 19 -1.992 -1.853 -3.470 1.00 0.00 C ATOM 303 NE2 HIS A 19 -1.972 -1.969 -2.136 1.00 0.00 N ATOM 0 H HIS A 19 -0.168 3.658 -2.095 1.00 0.00 H new ATOM 0 HA HIS A 19 -1.968 2.286 -3.766 1.00 0.00 H new ATOM 0 HB2 HIS A 19 0.257 1.521 -3.355 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -0.004 1.469 -1.623 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -1.064 -0.672 -0.601 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -2.419 -2.579 -4.146 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -2.381 -2.726 -1.588 1.00 0.00 H new ATOM 311 N GLN A 20 -3.010 2.395 -0.645 1.00 0.00 N ATOM 312 CA GLN A 20 -4.241 2.097 0.074 1.00 0.00 C ATOM 313 C GLN A 20 -5.505 2.533 -0.667 1.00 0.00 C ATOM 314 O GLN A 20 -6.545 1.921 -0.442 1.00 0.00 O ATOM 315 CB GLN A 20 -4.223 2.690 1.480 1.00 0.00 C ATOM 316 CG GLN A 20 -3.077 2.145 2.329 1.00 0.00 C ATOM 317 CD GLN A 20 -3.093 0.630 2.452 1.00 0.00 C ATOM 318 OE1 GLN A 20 -3.674 0.074 3.376 1.00 0.00 O ATOM 319 NE2 GLN A 20 -2.450 -0.042 1.510 1.00 0.00 N ATOM 0 H GLN A 20 -2.304 2.908 -0.116 1.00 0.00 H new ATOM 0 HA GLN A 20 -4.278 1.010 0.145 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -4.137 3.775 1.412 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -5.171 2.475 1.974 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -2.129 2.458 1.892 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -3.130 2.585 3.325 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -1.979 0.460 0.757 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -2.426 -1.061 1.537 1.00 0.00 H new ATOM 328 N ARG A 21 -5.438 3.535 -1.555 1.00 0.00 N ATOM 329 CA ARG A 21 -6.585 3.978 -2.348 1.00 0.00 C ATOM 330 C ARG A 21 -7.278 2.787 -3.032 1.00 0.00 C ATOM 331 O ARG A 21 -8.486 2.806 -3.247 1.00 0.00 O ATOM 332 CB ARG A 21 -6.112 5.012 -3.379 1.00 0.00 C ATOM 333 CG ARG A 21 -7.281 5.654 -4.141 1.00 0.00 C ATOM 334 CD ARG A 21 -6.780 6.678 -5.164 1.00 0.00 C ATOM 335 NE ARG A 21 -6.122 7.819 -4.514 1.00 0.00 N ATOM 336 CZ ARG A 21 -5.555 8.842 -5.169 1.00 0.00 C ATOM 337 NH1 ARG A 21 -5.557 8.874 -6.503 1.00 0.00 N ATOM 338 NH2 ARG A 21 -4.990 9.837 -4.484 1.00 0.00 N ATOM 0 H ARG A 21 -4.583 4.060 -1.741 1.00 0.00 H new ATOM 0 HA ARG A 21 -7.320 4.440 -1.690 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -5.540 5.790 -2.874 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -5.439 4.532 -4.089 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -7.856 4.880 -4.649 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -7.955 6.140 -3.436 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -6.081 6.197 -5.848 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -7.618 7.034 -5.763 1.00 0.00 H new ATOM 0 HE ARG A 21 -6.095 7.834 -3.494 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -5.992 8.117 -7.031 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -5.124 9.655 -6.995 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -4.990 9.818 -3.464 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -4.558 10.617 -4.980 1.00 0.00 H new ATOM 352 N VAL A 22 -6.507 1.746 -3.362 1.00 0.00 N ATOM 353 CA VAL A 22 -6.931 0.518 -3.993 1.00 0.00 C ATOM 354 C VAL A 22 -8.023 -0.192 -3.187 1.00 0.00 C ATOM 355 O VAL A 22 -8.917 -0.805 -3.765 1.00 0.00 O ATOM 356 CB VAL A 22 -5.655 -0.328 -4.048 1.00 0.00 C ATOM 357 CG1 VAL A 22 -5.843 -1.771 -4.439 1.00 0.00 C ATOM 358 CG2 VAL A 22 -4.637 0.248 -5.033 1.00 0.00 C ATOM 0 H VAL A 22 -5.504 1.752 -3.178 1.00 0.00 H new ATOM 0 HA VAL A 22 -7.369 0.693 -4.975 1.00 0.00 H new ATOM 0 HB VAL A 22 -5.308 -0.294 -3.015 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -4.877 -2.275 -4.446 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -6.502 -2.260 -3.721 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -6.287 -1.824 -5.433 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -3.746 -0.380 -5.044 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -5.073 0.276 -6.032 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -4.366 1.258 -4.727 1.00 0.00 H new ATOM 368 N HIS A 23 -7.930 -0.133 -1.855 1.00 0.00 N ATOM 369 CA HIS A 23 -8.842 -0.807 -0.937 1.00 0.00 C ATOM 370 C HIS A 23 -9.718 0.217 -0.230 1.00 0.00 C ATOM 371 O HIS A 23 -10.941 0.121 -0.205 1.00 0.00 O ATOM 372 CB HIS A 23 -8.018 -1.572 0.109 1.00 0.00 C ATOM 373 CG HIS A 23 -6.826 -2.287 -0.464 1.00 0.00 C ATOM 374 ND1 HIS A 23 -6.878 -3.381 -1.294 1.00 0.00 N ATOM 375 CD2 HIS A 23 -5.512 -1.947 -0.272 1.00 0.00 C ATOM 376 CE1 HIS A 23 -5.612 -3.728 -1.566 1.00 0.00 C ATOM 377 NE2 HIS A 23 -4.746 -2.928 -0.933 1.00 0.00 N ATOM 0 H HIS A 23 -7.201 0.398 -1.378 1.00 0.00 H new ATOM 0 HA HIS A 23 -9.476 -1.496 -1.496 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -7.678 -0.873 0.873 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -8.662 -2.298 0.605 1.00 0.00 H new ATOM 0 HD1 HIS A 23 -7.720 -3.842 -1.638 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -5.138 -1.096 0.277 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -5.328 -4.546 -2.211 1.00 0.00 H new ATOM 385 N LYS A 24 -9.028 1.192 0.356 1.00 0.00 N ATOM 386 CA LYS A 24 -9.521 2.304 1.130 1.00 0.00 C ATOM 387 C LYS A 24 -10.633 1.864 2.092 1.00 0.00 C ATOM 388 O LYS A 24 -11.730 2.419 2.101 1.00 0.00 O ATOM 389 CB LYS A 24 -9.931 3.431 0.166 1.00 0.00 C ATOM 390 CG LYS A 24 -10.238 4.790 0.813 1.00 0.00 C ATOM 391 CD LYS A 24 -9.029 5.380 1.549 1.00 0.00 C ATOM 392 CE LYS A 24 -9.359 6.793 2.045 1.00 0.00 C ATOM 393 NZ LYS A 24 -8.215 7.392 2.752 1.00 0.00 N ATOM 0 H LYS A 24 -8.011 1.216 0.288 1.00 0.00 H new ATOM 0 HA LYS A 24 -8.737 2.697 1.778 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -9.131 3.569 -0.561 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -10.812 3.107 -0.387 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -10.566 5.489 0.043 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -11.065 4.676 1.514 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -8.759 4.743 2.391 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -8.166 5.411 0.883 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -9.637 7.422 1.199 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -10.221 6.755 2.711 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -8.468 8.347 3.076 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -7.967 6.803 3.572 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -7.400 7.449 2.108 1.00 0.00 H new