USER MOD reduce.3.24.130724 H: found=0, std=0, add=351, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 353 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 35 LYS NZ :NH3+ -160:sc= -1.56 (180deg=-2.37!) USER MOD Set 1.2: B 117 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 170:sc= -0.0404 (180deg=-0.229) USER MOD Single : A 21 HIS : no HE2:sc= -9.97! C(o=-10!,f=-4.1!) USER MOD Single : A 24 ASN : amide:sc= -0.0149 K(o=-0.015,f=-0.71) USER MOD Single : A 32 HIS : no HE2:sc= -5.78! C(o=-5.8!,f=-8.8!) USER MOD Single : A 33 ASN : amide:sc= 2.42 K(o=2.4,f=-0.047) USER MOD Single : A 34 THR OG1 : rot 84:sc= 1.22 USER MOD Single : A 36 THR OG1 : rot -66:sc= -0.123 USER MOD Single : A 37 THR OG1 : rot 169:sc= 1.23 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 LYS NZ :NH3+ -178:sc= 0.601 (180deg=0.0996) USER MOD Single : B 112 GLN : amide:sc= 0 K(o=0,f=-0.51) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 12 -11.565 -6.120 1.031 1.00 15.00 N ATOM 2 CA PHE A 12 -11.988 -5.602 -0.290 1.00 15.00 C ATOM 3 C PHE A 12 -11.208 -4.344 -0.644 1.00 15.00 C ATOM 4 O PHE A 12 -11.510 -3.251 -0.173 1.00 15.00 O ATOM 5 CB PHE A 12 -13.507 -5.349 -0.333 1.00 15.00 C ATOM 6 CG PHE A 12 -14.053 -4.515 0.801 1.00 15.00 C ATOM 7 CD1 PHE A 12 -14.297 -5.079 2.044 1.00 15.00 C ATOM 8 CD2 PHE A 12 -14.335 -3.170 0.617 1.00 15.00 C ATOM 9 CE1 PHE A 12 -14.805 -4.319 3.080 1.00 15.00 C ATOM 10 CE2 PHE A 12 -14.846 -2.406 1.648 1.00 15.00 C ATOM 11 CZ PHE A 12 -15.081 -2.981 2.881 1.00 15.00 C ATOM 0 HA PHE A 12 -11.765 -6.362 -1.039 1.00 15.00 H new ATOM 0 HB2 PHE A 12 -13.750 -4.857 -1.275 1.00 15.00 H new ATOM 0 HB3 PHE A 12 -14.019 -6.311 -0.334 1.00 15.00 H new ATOM 0 HD1 PHE A 12 -14.087 -6.126 2.204 1.00 15.00 H new ATOM 0 HD2 PHE A 12 -14.153 -2.714 -0.345 1.00 15.00 H new ATOM 0 HE1 PHE A 12 -14.986 -4.771 4.044 1.00 15.00 H new ATOM 0 HE2 PHE A 12 -15.062 -1.360 1.490 1.00 15.00 H new ATOM 0 HZ PHE A 12 -15.480 -2.385 3.688 1.00 15.00 H new ATOM 21 N LEU A 13 -10.145 -4.526 -1.408 1.00 15.00 N ATOM 22 CA LEU A 13 -9.323 -3.418 -1.866 1.00 15.00 C ATOM 23 C LEU A 13 -9.311 -3.380 -3.386 1.00 15.00 C ATOM 24 O LEU A 13 -9.492 -4.417 -4.035 1.00 15.00 O ATOM 25 CB LEU A 13 -7.881 -3.543 -1.342 1.00 15.00 C ATOM 26 CG LEU A 13 -7.662 -3.214 0.143 1.00 15.00 C ATOM 27 CD1 LEU A 13 -8.316 -1.891 0.508 1.00 15.00 C ATOM 28 CD2 LEU A 13 -8.174 -4.331 1.037 1.00 15.00 C ATOM 0 H LEU A 13 -9.828 -5.441 -1.727 1.00 15.00 H new ATOM 0 HA LEU A 13 -9.751 -2.494 -1.477 1.00 15.00 H new ATOM 0 HB2 LEU A 13 -7.540 -4.563 -1.520 1.00 15.00 H new ATOM 0 HB3 LEU A 13 -7.244 -2.886 -1.935 1.00 15.00 H new ATOM 0 HG LEU A 13 -6.588 -3.121 0.306 1.00 15.00 H new ATOM 0 HD11 LEU A 13 -8.147 -1.681 1.564 1.00 15.00 H new ATOM 0 HD12 LEU A 13 -7.883 -1.093 -0.095 1.00 15.00 H new ATOM 0 HD13 LEU A 13 -9.388 -1.950 0.317 1.00 15.00 H new ATOM 0 HD21 LEU A 13 -8.004 -4.068 2.081 1.00 15.00 H new ATOM 0 HD22 LEU A 13 -9.241 -4.473 0.867 1.00 15.00 H new ATOM 0 HD23 LEU A 13 -7.644 -5.255 0.805 1.00 15.00 H new ATOM 40 N PRO A 14 -9.101 -2.194 -3.980 1.00 15.00 N ATOM 41 CA PRO A 14 -8.858 -2.036 -5.407 1.00 15.00 C ATOM 42 C PRO A 14 -7.803 -2.931 -5.962 1.00 15.00 C ATOM 43 O PRO A 14 -6.853 -3.344 -5.299 1.00 15.00 O ATOM 44 CB PRO A 14 -8.410 -0.619 -5.535 1.00 15.00 C ATOM 45 CG PRO A 14 -9.233 0.040 -4.552 1.00 15.00 C ATOM 46 CD PRO A 14 -9.148 -0.859 -3.341 1.00 15.00 C ATOM 0 HA PRO A 14 -9.758 -2.294 -5.965 1.00 15.00 H new ATOM 0 HB2 PRO A 14 -7.347 -0.505 -5.321 1.00 15.00 H new ATOM 0 HB3 PRO A 14 -8.577 -0.226 -6.538 1.00 15.00 H new ATOM 0 HG2 PRO A 14 -8.866 1.042 -4.331 1.00 15.00 H new ATOM 0 HG3 PRO A 14 -10.261 0.146 -4.899 1.00 15.00 H new ATOM 0 HD2 PRO A 14 -8.261 -0.658 -2.740 1.00 15.00 H new ATOM 0 HD3 PRO A 14 -10.010 -0.747 -2.683 1.00 15.00 H new ATOM 54 N LYS A 15 -8.006 -3.204 -7.199 1.00 15.00 N ATOM 55 CA LYS A 15 -7.212 -4.196 -7.910 1.00 15.00 C ATOM 56 C LYS A 15 -5.773 -3.735 -8.073 1.00 15.00 C ATOM 57 O LYS A 15 -5.502 -2.637 -8.555 1.00 15.00 O ATOM 58 CB LYS A 15 -7.826 -4.535 -9.263 1.00 15.00 C ATOM 59 CG LYS A 15 -9.050 -5.423 -9.147 1.00 15.00 C ATOM 60 CD LYS A 15 -8.776 -6.630 -8.259 1.00 15.00 C ATOM 61 CE LYS A 15 -10.009 -7.506 -8.089 1.00 15.00 C ATOM 62 NZ LYS A 15 -10.545 -7.975 -9.393 1.00 15.00 N1+ ATOM 0 H LYS A 15 -8.724 -2.756 -7.768 1.00 15.00 H new ATOM 0 HA LYS A 15 -7.210 -5.104 -7.307 1.00 15.00 H new ATOM 0 HB2 LYS A 15 -8.100 -3.612 -9.774 1.00 15.00 H new ATOM 0 HB3 LYS A 15 -7.079 -5.033 -9.881 1.00 15.00 H new ATOM 0 HG2 LYS A 15 -9.881 -4.849 -8.737 1.00 15.00 H new ATOM 0 HG3 LYS A 15 -9.353 -5.760 -10.138 1.00 15.00 H new ATOM 0 HD2 LYS A 15 -7.968 -7.221 -8.690 1.00 15.00 H new ATOM 0 HD3 LYS A 15 -8.435 -6.290 -7.281 1.00 15.00 H new ATOM 0 HE2 LYS A 15 -9.759 -8.367 -7.469 1.00 15.00 H new ATOM 0 HE3 LYS A 15 -10.781 -6.946 -7.560 1.00 15.00 H new ATOM 0 HZ1 LYS A 15 -11.274 -8.699 -9.229 1.00 15.00 H new ATOM 0 HZ2 LYS A 15 -10.963 -7.172 -9.905 1.00 15.00 H new ATOM 0 HZ3 LYS A 15 -9.774 -8.383 -9.959 1.00 15.00 H new ATOM 76 N GLY A 16 -4.861 -4.604 -7.671 1.00 15.00 N ATOM 77 CA GLY A 16 -3.447 -4.272 -7.652 1.00 15.00 C ATOM 78 C GLY A 16 -3.042 -3.561 -6.375 1.00 15.00 C ATOM 79 O GLY A 16 -1.868 -3.283 -6.163 1.00 15.00 O ATOM 0 H GLY A 16 -5.076 -5.549 -7.352 1.00 15.00 H new ATOM 0 HA2 GLY A 16 -2.860 -5.184 -7.760 1.00 15.00 H new ATOM 0 HA3 GLY A 16 -3.213 -3.639 -8.508 1.00 15.00 H new ATOM 83 N TRP A 17 -4.010 -3.263 -5.522 1.00 15.00 N ATOM 84 CA TRP A 17 -3.717 -2.659 -4.232 1.00 15.00 C ATOM 85 C TRP A 17 -3.494 -3.742 -3.195 1.00 15.00 C ATOM 86 O TRP A 17 -4.351 -4.603 -2.981 1.00 15.00 O ATOM 87 CB TRP A 17 -4.844 -1.737 -3.779 1.00 15.00 C ATOM 88 CG TRP A 17 -4.868 -0.416 -4.481 1.00 15.00 C ATOM 89 CD1 TRP A 17 -5.265 -0.164 -5.766 1.00 15.00 C ATOM 90 CD2 TRP A 17 -4.473 0.844 -3.929 1.00 15.00 C ATOM 91 NE1 TRP A 17 -5.174 1.178 -6.027 1.00 15.00 N ATOM 92 CE2 TRP A 17 -4.679 1.817 -4.922 1.00 15.00 C ATOM 93 CE3 TRP A 17 -3.972 1.246 -2.684 1.00 15.00 C ATOM 94 CZ2 TRP A 17 -4.401 3.164 -4.713 1.00 15.00 C ATOM 95 CZ3 TRP A 17 -3.694 2.583 -2.479 1.00 15.00 C ATOM 96 CH2 TRP A 17 -3.910 3.529 -3.490 1.00 15.00 C ATOM 0 H TRP A 17 -5.001 -3.429 -5.699 1.00 15.00 H new ATOM 0 HA TRP A 17 -2.812 -2.060 -4.339 1.00 15.00 H new ATOM 0 HB2 TRP A 17 -5.798 -2.240 -3.940 1.00 15.00 H new ATOM 0 HB3 TRP A 17 -4.751 -1.566 -2.707 1.00 15.00 H new ATOM 0 HD1 TRP A 17 -5.600 -0.912 -6.470 1.00 15.00 H new ATOM 0 HE1 TRP A 17 -5.434 1.629 -6.904 1.00 15.00 H new ATOM 0 HE3 TRP A 17 -3.806 0.523 -1.899 1.00 15.00 H new ATOM 0 HZ2 TRP A 17 -4.567 3.896 -5.490 1.00 15.00 H new ATOM 0 HZ3 TRP A 17 -3.304 2.905 -1.525 1.00 15.00 H new ATOM 0 HH2 TRP A 17 -3.684 4.568 -3.299 1.00 15.00 H new ATOM 107 N GLU A 18 -2.342 -3.693 -2.560 1.00 15.00 N ATOM 108 CA GLU A 18 -1.966 -4.712 -1.607 1.00 15.00 C ATOM 109 C GLU A 18 -1.632 -4.135 -0.257 1.00 15.00 C ATOM 110 O GLU A 18 -0.970 -3.115 -0.135 1.00 15.00 O ATOM 111 CB GLU A 18 -0.784 -5.506 -2.120 1.00 15.00 C ATOM 112 CG GLU A 18 -1.194 -6.663 -3.002 1.00 15.00 C ATOM 113 CD GLU A 18 -0.042 -7.570 -3.367 1.00 15.00 C ATOM 114 OE1 GLU A 18 0.582 -8.142 -2.453 1.00 15.00 O ATOM 115 OE2 GLU A 18 0.235 -7.724 -4.571 1.00 15.00 O1- ATOM 0 H GLU A 18 -1.649 -2.956 -2.688 1.00 15.00 H new ATOM 0 HA GLU A 18 -2.829 -5.367 -1.489 1.00 15.00 H new ATOM 0 HB2 GLU A 18 -0.123 -4.844 -2.680 1.00 15.00 H new ATOM 0 HB3 GLU A 18 -0.212 -5.885 -1.273 1.00 15.00 H new ATOM 0 HG2 GLU A 18 -1.960 -7.247 -2.492 1.00 15.00 H new ATOM 0 HG3 GLU A 18 -1.645 -6.274 -3.915 1.00 15.00 H new ATOM 122 N VAL A 19 -2.057 -4.852 0.741 1.00 15.00 N ATOM 123 CA VAL A 19 -1.852 -4.473 2.125 1.00 15.00 C ATOM 124 C VAL A 19 -0.873 -5.435 2.779 1.00 15.00 C ATOM 125 O VAL A 19 -1.240 -6.551 3.148 1.00 15.00 O ATOM 126 CB VAL A 19 -3.172 -4.493 2.927 1.00 15.00 C ATOM 127 CG1 VAL A 19 -2.997 -3.804 4.271 1.00 15.00 C ATOM 128 CG2 VAL A 19 -4.302 -3.862 2.130 1.00 15.00 C ATOM 0 H VAL A 19 -2.563 -5.730 0.625 1.00 15.00 H new ATOM 0 HA VAL A 19 -1.458 -3.457 2.131 1.00 15.00 H new ATOM 0 HB VAL A 19 -3.439 -5.533 3.115 1.00 15.00 H new ATOM 0 HG11 VAL A 19 -3.939 -3.830 4.819 1.00 15.00 H new ATOM 0 HG12 VAL A 19 -2.228 -4.319 4.847 1.00 15.00 H new ATOM 0 HG13 VAL A 19 -2.698 -2.768 4.112 1.00 15.00 H new ATOM 0 HG21 VAL A 19 -5.220 -3.889 2.717 1.00 15.00 H new ATOM 0 HG22 VAL A 19 -4.050 -2.827 1.898 1.00 15.00 H new ATOM 0 HG23 VAL A 19 -4.448 -4.417 1.203 1.00 15.00 H new ATOM 138 N ARG A 20 0.376 -5.022 2.905 1.00 15.00 N ATOM 139 CA ARG A 20 1.379 -5.869 3.531 1.00 15.00 C ATOM 140 C ARG A 20 1.909 -5.192 4.791 1.00 15.00 C ATOM 141 O ARG A 20 2.035 -3.973 4.830 1.00 15.00 O ATOM 142 CB ARG A 20 2.541 -6.152 2.566 1.00 15.00 C ATOM 143 CG ARG A 20 3.389 -7.338 3.006 1.00 15.00 C ATOM 144 CD ARG A 20 2.843 -8.654 2.465 1.00 15.00 C ATOM 145 NE ARG A 20 3.434 -9.023 1.170 1.00 15.00 N ATOM 146 CZ ARG A 20 2.764 -9.062 0.014 1.00 15.00 C ATOM 147 NH1 ARG A 20 1.498 -8.661 -0.040 1.00 15.00 N1+ ATOM 148 NH2 ARG A 20 3.368 -9.493 -1.091 1.00 15.00 N ATOM 0 H ARG A 20 0.719 -4.116 2.586 1.00 15.00 H new ATOM 0 HA ARG A 20 0.912 -6.818 3.793 1.00 15.00 H new ATOM 0 HB2 ARG A 20 2.143 -6.344 1.570 1.00 15.00 H new ATOM 0 HB3 ARG A 20 3.172 -5.266 2.492 1.00 15.00 H new ATOM 0 HG2 ARG A 20 4.414 -7.200 2.661 1.00 15.00 H new ATOM 0 HG3 ARG A 20 3.422 -7.378 4.095 1.00 15.00 H new ATOM 0 HD2 ARG A 20 3.036 -9.447 3.187 1.00 15.00 H new ATOM 0 HD3 ARG A 20 1.761 -8.577 2.357 1.00 15.00 H new ATOM 0 HE ARG A 20 4.424 -9.266 1.153 1.00 15.00 H new ATOM 0 HH11 ARG A 20 1.034 -8.322 0.803 1.00 15.00 H new ATOM 0 HH12 ARG A 20 0.990 -8.692 -0.924 1.00 15.00 H new ATOM 0 HH21 ARG A 20 4.342 -9.794 -1.056 1.00 15.00 H new ATOM 0 HH22 ARG A 20 2.857 -9.523 -1.973 1.00 15.00 H new ATOM 162 N HIS A 21 2.232 -5.975 5.810 1.00 15.00 N ATOM 163 CA HIS A 21 2.827 -5.424 7.026 1.00 15.00 C ATOM 164 C HIS A 21 4.342 -5.421 6.884 1.00 15.00 C ATOM 165 O HIS A 21 4.967 -6.478 6.803 1.00 15.00 O ATOM 166 CB HIS A 21 2.447 -6.229 8.277 1.00 15.00 C ATOM 167 CG HIS A 21 1.294 -5.700 9.102 1.00 15.00 C ATOM 168 ND1 HIS A 21 0.581 -6.521 9.948 1.00 15.00 N ATOM 169 CD2 HIS A 21 0.759 -4.449 9.279 1.00 15.00 C ATOM 170 CE1 HIS A 21 -0.320 -5.814 10.596 1.00 15.00 C ATOM 171 NE2 HIS A 21 -0.236 -4.564 10.211 1.00 15.00 N ATOM 0 H HIS A 21 2.095 -6.986 5.823 1.00 15.00 H new ATOM 0 HA HIS A 21 2.443 -4.411 7.150 1.00 15.00 H new ATOM 0 HB2 HIS A 21 2.205 -7.246 7.967 1.00 15.00 H new ATOM 0 HB3 HIS A 21 3.325 -6.292 8.920 1.00 15.00 H new ATOM 0 HD1 HIS A 21 0.729 -7.524 10.056 1.00 15.00 H new ATOM 0 HD2 HIS A 21 1.066 -3.543 8.777 1.00 15.00 H new ATOM 0 HE1 HIS A 21 -1.015 -6.201 11.326 1.00 15.00 H new ATOM 180 N ALA A 22 4.920 -4.236 6.825 1.00 15.00 N ATOM 181 CA ALA A 22 6.363 -4.084 6.751 1.00 15.00 C ATOM 182 C ALA A 22 6.995 -4.429 8.099 1.00 15.00 C ATOM 183 O ALA A 22 6.291 -4.494 9.107 1.00 15.00 O ATOM 184 CB ALA A 22 6.709 -2.657 6.344 1.00 15.00 C ATOM 0 H ALA A 22 4.406 -3.355 6.827 1.00 15.00 H new ATOM 0 HA ALA A 22 6.760 -4.767 6.000 1.00 15.00 H new ATOM 0 HB1 ALA A 22 7.792 -2.547 6.290 1.00 15.00 H new ATOM 0 HB2 ALA A 22 6.273 -2.441 5.369 1.00 15.00 H new ATOM 0 HB3 ALA A 22 6.310 -1.961 7.082 1.00 15.00 H new ATOM 190 N PRO A 23 8.327 -4.647 8.140 1.00 15.00 N ATOM 191 CA PRO A 23 9.062 -4.939 9.388 1.00 15.00 C ATOM 192 C PRO A 23 8.878 -3.862 10.463 1.00 15.00 C ATOM 193 O PRO A 23 9.280 -4.037 11.612 1.00 15.00 O ATOM 194 CB PRO A 23 10.525 -4.994 8.942 1.00 15.00 C ATOM 195 CG PRO A 23 10.468 -5.324 7.493 1.00 15.00 C ATOM 196 CD PRO A 23 9.225 -4.664 6.968 1.00 15.00 C ATOM 0 HA PRO A 23 8.702 -5.858 9.850 1.00 15.00 H new ATOM 0 HB2 PRO A 23 11.026 -4.041 9.111 1.00 15.00 H new ATOM 0 HB3 PRO A 23 11.080 -5.749 9.498 1.00 15.00 H new ATOM 0 HG2 PRO A 23 11.354 -4.957 6.974 1.00 15.00 H new ATOM 0 HG3 PRO A 23 10.432 -6.403 7.339 1.00 15.00 H new ATOM 0 HD2 PRO A 23 9.428 -3.657 6.602 1.00 15.00 H new ATOM 0 HD3 PRO A 23 8.793 -5.223 6.138 1.00 15.00 H new ATOM 204 N ASN A 24 8.274 -2.750 10.070 1.00 15.00 N ATOM 205 CA ASN A 24 8.001 -1.639 10.969 1.00 15.00 C ATOM 206 C ASN A 24 6.754 -1.964 11.781 1.00 15.00 C ATOM 207 O ASN A 24 6.391 -1.260 12.725 1.00 15.00 O ATOM 208 CB ASN A 24 7.807 -0.350 10.159 1.00 15.00 C ATOM 209 CG ASN A 24 7.703 0.901 11.017 1.00 15.00 C ATOM 210 OD1 ASN A 24 8.272 0.979 12.103 1.00 15.00 O ATOM 211 ND2 ASN A 24 6.983 1.898 10.518 1.00 15.00 N ATOM 0 H ASN A 24 7.958 -2.593 9.113 1.00 15.00 H new ATOM 0 HA ASN A 24 8.840 -1.487 11.648 1.00 15.00 H new ATOM 0 HB2 ASN A 24 8.642 -0.237 9.467 1.00 15.00 H new ATOM 0 HB3 ASN A 24 6.904 -0.443 9.556 1.00 15.00 H new ATOM 0 HD21 ASN A 24 6.887 2.769 11.040 1.00 15.00 H new ATOM 0 HD22 ASN A 24 6.526 1.793 9.612 1.00 15.00 H new ATOM 218 N GLY A 25 6.083 -3.037 11.372 1.00 15.00 N ATOM 219 CA GLY A 25 4.888 -3.468 12.050 1.00 15.00 C ATOM 220 C GLY A 25 3.670 -2.718 11.564 1.00 15.00 C ATOM 221 O GLY A 25 2.739 -2.463 12.326 1.00 15.00 O ATOM 0 H GLY A 25 6.354 -3.615 10.576 1.00 15.00 H new ATOM 0 HA2 GLY A 25 4.745 -4.537 11.891 1.00 15.00 H new ATOM 0 HA3 GLY A 25 5.004 -3.318 13.123 1.00 15.00 H new ATOM 225 N ARG A 26 3.679 -2.365 10.287 1.00 15.00 N ATOM 226 CA ARG A 26 2.639 -1.524 9.715 1.00 15.00 C ATOM 227 C ARG A 26 2.270 -1.999 8.317 1.00 15.00 C ATOM 228 O ARG A 26 3.127 -2.448 7.564 1.00 15.00 O ATOM 229 CB ARG A 26 3.132 -0.069 9.635 1.00 15.00 C ATOM 230 CG ARG A 26 3.402 0.579 10.983 1.00 15.00 C ATOM 231 CD ARG A 26 2.147 0.659 11.837 1.00 15.00 C ATOM 232 NE ARG A 26 2.456 1.089 13.199 1.00 15.00 N ATOM 233 CZ ARG A 26 1.542 1.445 14.099 1.00 15.00 C ATOM 234 NH1 ARG A 26 0.252 1.421 13.795 1.00 15.00 N1+ ATOM 235 NH2 ARG A 26 1.925 1.821 15.312 1.00 15.00 N ATOM 0 H ARG A 26 4.400 -2.650 9.624 1.00 15.00 H new ATOM 0 HA ARG A 26 1.759 -1.586 10.356 1.00 15.00 H new ATOM 0 HB2 ARG A 26 4.046 -0.040 9.042 1.00 15.00 H new ATOM 0 HB3 ARG A 26 2.389 0.525 9.103 1.00 15.00 H new ATOM 0 HG2 ARG A 26 4.166 0.009 11.513 1.00 15.00 H new ATOM 0 HG3 ARG A 26 3.801 1.582 10.830 1.00 15.00 H new ATOM 0 HD2 ARG A 26 1.441 1.356 11.385 1.00 15.00 H new ATOM 0 HD3 ARG A 26 1.660 -0.316 11.863 1.00 15.00 H new ATOM 0 HE ARG A 26 3.437 1.118 13.478 1.00 15.00 H new ATOM 0 HH11 ARG A 26 -0.047 1.128 12.865 1.00 15.00 H new ATOM 0 HH12 ARG A 26 -0.441 1.695 14.491 1.00 15.00 H new ATOM 0 HH21 ARG A 26 2.916 1.837 15.552 1.00 15.00 H new ATOM 0 HH22 ARG A 26 1.228 2.095 16.005 1.00 15.00 H new ATOM 249 N PRO A 27 0.995 -1.851 7.944 1.00 15.00 N ATOM 250 CA PRO A 27 0.525 -2.161 6.597 1.00 15.00 C ATOM 251 C PRO A 27 0.651 -0.971 5.663 1.00 15.00 C ATOM 252 O PRO A 27 0.016 0.067 5.838 1.00 15.00 O ATOM 253 CB PRO A 27 -0.972 -2.415 6.814 1.00 15.00 C ATOM 254 CG PRO A 27 -1.315 -1.513 7.951 1.00 15.00 C ATOM 255 CD PRO A 27 -0.116 -1.566 8.853 1.00 15.00 C ATOM 0 HA PRO A 27 1.089 -2.982 6.154 1.00 15.00 H new ATOM 0 HB2 PRO A 27 -1.553 -2.177 5.923 1.00 15.00 H new ATOM 0 HB3 PRO A 27 -1.171 -3.459 7.055 1.00 15.00 H new ATOM 0 HG2 PRO A 27 -1.507 -0.497 7.607 1.00 15.00 H new ATOM 0 HG3 PRO A 27 -2.214 -1.850 8.467 1.00 15.00 H new ATOM 0 HD2 PRO A 27 0.030 -0.623 9.379 1.00 15.00 H new ATOM 0 HD3 PRO A 27 -0.221 -2.342 9.612 1.00 15.00 H new ATOM 263 N PHE A 28 1.538 -1.122 4.705 1.00 15.00 N ATOM 264 CA PHE A 28 1.695 -0.143 3.663 1.00 15.00 C ATOM 265 C PHE A 28 0.957 -0.642 2.433 1.00 15.00 C ATOM 266 O PHE A 28 1.185 -1.762 1.961 1.00 15.00 O ATOM 267 CB PHE A 28 3.186 0.153 3.383 1.00 15.00 C ATOM 268 CG PHE A 28 4.022 -1.030 2.940 1.00 15.00 C ATOM 269 CD1 PHE A 28 4.086 -2.183 3.706 1.00 15.00 C ATOM 270 CD2 PHE A 28 4.760 -0.980 1.763 1.00 15.00 C ATOM 271 CE1 PHE A 28 4.855 -3.259 3.312 1.00 15.00 C ATOM 272 CE2 PHE A 28 5.531 -2.057 1.367 1.00 15.00 C ATOM 273 CZ PHE A 28 5.577 -3.197 2.141 1.00 15.00 C ATOM 0 H PHE A 28 2.165 -1.923 4.630 1.00 15.00 H new ATOM 0 HA PHE A 28 1.265 0.809 3.973 1.00 15.00 H new ATOM 0 HB2 PHE A 28 3.246 0.924 2.615 1.00 15.00 H new ATOM 0 HB3 PHE A 28 3.630 0.569 4.287 1.00 15.00 H new ATOM 0 HD1 PHE A 28 3.525 -2.240 4.627 1.00 15.00 H new ATOM 0 HD2 PHE A 28 4.731 -0.090 1.151 1.00 15.00 H new ATOM 0 HE1 PHE A 28 4.891 -4.150 3.922 1.00 15.00 H new ATOM 0 HE2 PHE A 28 6.098 -2.005 0.450 1.00 15.00 H new ATOM 0 HZ PHE A 28 6.178 -4.039 1.830 1.00 15.00 H new ATOM 283 N PHE A 29 0.051 0.180 1.945 1.00 15.00 N ATOM 284 CA PHE A 29 -0.815 -0.192 0.849 1.00 15.00 C ATOM 285 C PHE A 29 -0.150 0.180 -0.454 1.00 15.00 C ATOM 286 O PHE A 29 0.074 1.357 -0.748 1.00 15.00 O ATOM 287 CB PHE A 29 -2.173 0.515 0.943 1.00 15.00 C ATOM 288 CG PHE A 29 -2.945 0.241 2.205 1.00 15.00 C ATOM 289 CD1 PHE A 29 -2.480 0.675 3.435 1.00 15.00 C ATOM 290 CD2 PHE A 29 -4.148 -0.439 2.153 1.00 15.00 C ATOM 291 CE1 PHE A 29 -3.198 0.430 4.590 1.00 15.00 C ATOM 292 CE2 PHE A 29 -4.870 -0.684 3.304 1.00 15.00 C ATOM 293 CZ PHE A 29 -4.396 -0.249 4.523 1.00 15.00 C ATOM 0 H PHE A 29 -0.105 1.124 2.298 1.00 15.00 H new ATOM 0 HA PHE A 29 -0.987 -1.267 0.898 1.00 15.00 H new ATOM 0 HB2 PHE A 29 -2.013 1.590 0.859 1.00 15.00 H new ATOM 0 HB3 PHE A 29 -2.782 0.215 0.090 1.00 15.00 H new ATOM 0 HD1 PHE A 29 -1.545 1.212 3.492 1.00 15.00 H new ATOM 0 HD2 PHE A 29 -4.527 -0.782 1.202 1.00 15.00 H new ATOM 0 HE1 PHE A 29 -2.821 0.770 5.543 1.00 15.00 H new ATOM 0 HE2 PHE A 29 -5.808 -1.217 3.249 1.00 15.00 H new ATOM 0 HZ PHE A 29 -4.962 -0.440 5.423 1.00 15.00 H new ATOM 303 N ILE A 30 0.194 -0.829 -1.213 1.00 15.00 N ATOM 304 CA ILE A 30 0.876 -0.627 -2.457 1.00 15.00 C ATOM 305 C ILE A 30 -0.084 -0.682 -3.613 1.00 15.00 C ATOM 306 O ILE A 30 -0.878 -1.611 -3.740 1.00 15.00 O ATOM 307 CB ILE A 30 1.957 -1.682 -2.707 1.00 15.00 C ATOM 308 CG1 ILE A 30 2.799 -1.894 -1.462 1.00 15.00 C ATOM 309 CG2 ILE A 30 2.841 -1.221 -3.852 1.00 15.00 C ATOM 310 CD1 ILE A 30 3.782 -3.039 -1.576 1.00 15.00 C ATOM 0 H ILE A 30 0.009 -1.806 -0.985 1.00 15.00 H new ATOM 0 HA ILE A 30 1.340 0.357 -2.384 1.00 15.00 H new ATOM 0 HB ILE A 30 1.479 -2.628 -2.961 1.00 15.00 H new ATOM 0 HG12 ILE A 30 3.347 -0.977 -1.245 1.00 15.00 H new ATOM 0 HG13 ILE A 30 2.138 -2.078 -0.615 1.00 15.00 H new ATOM 0 HG21 ILE A 30 3.614 -1.966 -4.037 1.00 15.00 H new ATOM 0 HG22 ILE A 30 2.236 -1.094 -4.750 1.00 15.00 H new ATOM 0 HG23 ILE A 30 3.308 -0.271 -3.592 1.00 15.00 H new ATOM 0 HD11 ILE A 30 4.347 -3.128 -0.648 1.00 15.00 H new ATOM 0 HD12 ILE A 30 3.240 -3.967 -1.761 1.00 15.00 H new ATOM 0 HD13 ILE A 30 4.468 -2.849 -2.401 1.00 15.00 H new ATOM 322 N ASP A 31 0.017 0.312 -4.451 1.00 15.00 N ATOM 323 CA ASP A 31 -0.644 0.298 -5.736 1.00 15.00 C ATOM 324 C ASP A 31 0.301 -0.314 -6.753 1.00 15.00 C ATOM 325 O ASP A 31 1.285 0.308 -7.180 1.00 15.00 O ATOM 326 CB ASP A 31 -1.072 1.696 -6.167 1.00 15.00 C ATOM 327 CG ASP A 31 -1.282 1.792 -7.663 1.00 15.00 C ATOM 328 OD1 ASP A 31 -2.216 1.154 -8.187 1.00 15.00 O ATOM 329 OD2 ASP A 31 -0.492 2.497 -8.324 1.00 15.00 O1- ATOM 0 H ASP A 31 0.559 1.157 -4.267 1.00 15.00 H new ATOM 0 HA ASP A 31 -1.554 -0.298 -5.663 1.00 15.00 H new ATOM 0 HB2 ASP A 31 -1.995 1.966 -5.654 1.00 15.00 H new ATOM 0 HB3 ASP A 31 -0.314 2.417 -5.861 1.00 15.00 H new ATOM 334 N HIS A 32 0.023 -1.560 -7.087 1.00 15.00 N ATOM 335 CA HIS A 32 0.890 -2.351 -7.941 1.00 15.00 C ATOM 336 C HIS A 32 0.653 -2.019 -9.411 1.00 15.00 C ATOM 337 O HIS A 32 1.286 -2.594 -10.295 1.00 15.00 O ATOM 338 CB HIS A 32 0.661 -3.849 -7.665 1.00 15.00 C ATOM 339 CG HIS A 32 1.186 -4.302 -6.323 1.00 15.00 C ATOM 340 ND1 HIS A 32 1.929 -5.450 -6.132 1.00 15.00 N ATOM 341 CD2 HIS A 32 1.069 -3.743 -5.092 1.00 15.00 C ATOM 342 CE1 HIS A 32 2.236 -5.563 -4.843 1.00 15.00 C ATOM 343 NE2 HIS A 32 1.724 -4.544 -4.201 1.00 15.00 N ATOM 0 H HIS A 32 -0.813 -2.054 -6.773 1.00 15.00 H new ATOM 0 HA HIS A 32 1.929 -2.109 -7.715 1.00 15.00 H new ATOM 0 HB2 HIS A 32 -0.407 -4.061 -7.719 1.00 15.00 H new ATOM 0 HB3 HIS A 32 1.142 -4.433 -8.450 1.00 15.00 H new ATOM 0 HD1 HIS A 32 2.200 -6.107 -6.864 1.00 15.00 H new ATOM 0 HD2 HIS A 32 0.549 -2.826 -4.858 1.00 15.00 H new ATOM 0 HE1 HIS A 32 2.812 -6.362 -4.400 1.00 15.00 H new ATOM 352 N ASN A 33 -0.245 -1.071 -9.662 1.00 15.00 N ATOM 353 CA ASN A 33 -0.551 -0.655 -11.024 1.00 15.00 C ATOM 354 C ASN A 33 0.373 0.474 -11.468 1.00 15.00 C ATOM 355 O ASN A 33 0.921 0.444 -12.569 1.00 15.00 O ATOM 356 CB ASN A 33 -2.007 -0.186 -11.155 1.00 15.00 C ATOM 357 CG ASN A 33 -3.015 -1.187 -10.622 1.00 15.00 C ATOM 358 OD1 ASN A 33 -3.429 -2.113 -11.325 1.00 15.00 O ATOM 359 ND2 ASN A 33 -3.444 -0.986 -9.385 1.00 15.00 N ATOM 0 H ASN A 33 -0.772 -0.578 -8.941 1.00 15.00 H new ATOM 0 HA ASN A 33 -0.400 -1.525 -11.663 1.00 15.00 H new ATOM 0 HB2 ASN A 33 -2.126 0.757 -10.621 1.00 15.00 H new ATOM 0 HB3 ASN A 33 -2.224 0.012 -12.205 1.00 15.00 H new ATOM 0 HD21 ASN A 33 -4.143 -1.609 -8.980 1.00 15.00 H new ATOM 0 HD22 ASN A 33 -3.076 -0.208 -8.838 1.00 15.00 H new ATOM 366 N THR A 34 0.537 1.476 -10.610 1.00 15.00 N ATOM 367 CA THR A 34 1.285 2.674 -10.976 1.00 15.00 C ATOM 368 C THR A 34 2.553 2.835 -10.136 1.00 15.00 C ATOM 369 O THR A 34 3.191 3.890 -10.177 1.00 15.00 O ATOM 370 CB THR A 34 0.412 3.933 -10.807 1.00 15.00 C ATOM 371 OG1 THR A 34 -0.967 3.554 -10.688 1.00 15.00 O ATOM 372 CG2 THR A 34 0.578 4.873 -11.990 1.00 15.00 C ATOM 0 H THR A 34 0.164 1.483 -9.661 1.00 15.00 H new ATOM 0 HA THR A 34 1.572 2.558 -12.021 1.00 15.00 H new ATOM 0 HB THR A 34 0.732 4.452 -9.904 1.00 15.00 H new ATOM 0 HG1 THR A 34 -1.163 3.319 -9.757 1.00 15.00 H new ATOM 0 HG21 THR A 34 -0.049 5.753 -11.846 1.00 15.00 H new ATOM 0 HG22 THR A 34 1.621 5.179 -12.068 1.00 15.00 H new ATOM 0 HG23 THR A 34 0.280 4.362 -12.906 1.00 15.00 H new ATOM 380 N LYS A 35 2.903 1.796 -9.366 1.00 15.00 N ATOM 381 CA LYS A 35 4.139 1.790 -8.567 1.00 15.00 C ATOM 382 C LYS A 35 4.030 2.772 -7.387 1.00 15.00 C ATOM 383 O LYS A 35 5.031 3.137 -6.766 1.00 15.00 O ATOM 384 CB LYS A 35 5.339 2.157 -9.467 1.00 15.00 C ATOM 385 CG LYS A 35 6.708 2.022 -8.812 1.00 15.00 C ATOM 386 CD LYS A 35 7.290 0.623 -8.954 1.00 15.00 C ATOM 387 CE LYS A 35 7.983 0.426 -10.299 1.00 15.00 C ATOM 388 NZ LYS A 35 7.026 0.356 -11.439 1.00 15.00 N1+ ATOM 0 H LYS A 35 2.347 0.946 -9.278 1.00 15.00 H new ATOM 0 HA LYS A 35 4.291 0.791 -8.159 1.00 15.00 H new ATOM 0 HB2 LYS A 35 5.314 1.524 -10.354 1.00 15.00 H new ATOM 0 HB3 LYS A 35 5.217 3.185 -9.807 1.00 15.00 H new ATOM 0 HG2 LYS A 35 7.393 2.743 -9.258 1.00 15.00 H new ATOM 0 HG3 LYS A 35 6.627 2.272 -7.754 1.00 15.00 H new ATOM 0 HD2 LYS A 35 8.003 0.443 -8.149 1.00 15.00 H new ATOM 0 HD3 LYS A 35 6.494 -0.114 -8.845 1.00 15.00 H new ATOM 0 HE2 LYS A 35 8.680 1.247 -10.466 1.00 15.00 H new ATOM 0 HE3 LYS A 35 8.571 -0.491 -10.268 1.00 15.00 H new ATOM 0 HZ1 LYS A 35 7.486 -0.104 -12.251 1.00 15.00 H new ATOM 0 HZ2 LYS A 35 6.190 -0.195 -11.157 1.00 15.00 H new ATOM 0 HZ3 LYS A 35 6.733 1.318 -11.706 1.00 15.00 H new ATOM 402 N THR A 36 2.808 3.149 -7.034 1.00 15.00 N ATOM 403 CA THR A 36 2.606 4.177 -6.017 1.00 15.00 C ATOM 404 C THR A 36 2.318 3.544 -4.659 1.00 15.00 C ATOM 405 O THR A 36 1.801 2.438 -4.587 1.00 15.00 O ATOM 406 CB THR A 36 1.473 5.159 -6.395 1.00 15.00 C ATOM 407 OG1 THR A 36 0.217 4.478 -6.511 1.00 15.00 O ATOM 408 CG2 THR A 36 1.786 5.868 -7.703 1.00 15.00 C ATOM 0 H THR A 36 1.950 2.765 -7.430 1.00 15.00 H new ATOM 0 HA THR A 36 3.532 4.749 -5.957 1.00 15.00 H new ATOM 0 HB THR A 36 1.401 5.897 -5.596 1.00 15.00 H new ATOM 0 HG1 THR A 36 0.252 3.853 -7.265 1.00 15.00 H new ATOM 0 HG21 THR A 36 0.975 6.554 -7.948 1.00 15.00 H new ATOM 0 HG22 THR A 36 2.716 6.428 -7.600 1.00 15.00 H new ATOM 0 HG23 THR A 36 1.892 5.132 -8.500 1.00 15.00 H new ATOM 416 N THR A 37 2.697 4.218 -3.587 1.00 15.00 N ATOM 417 CA THR A 37 2.491 3.683 -2.251 1.00 15.00 C ATOM 418 C THR A 37 1.721 4.647 -1.360 1.00 15.00 C ATOM 419 O THR A 37 1.780 5.866 -1.537 1.00 15.00 O ATOM 420 CB THR A 37 3.824 3.317 -1.598 1.00 15.00 C ATOM 421 OG1 THR A 37 4.830 4.273 -1.962 1.00 15.00 O ATOM 422 CG2 THR A 37 4.245 1.924 -2.017 1.00 15.00 C ATOM 0 H THR A 37 3.147 5.133 -3.614 1.00 15.00 H new ATOM 0 HA THR A 37 1.890 2.781 -2.362 1.00 15.00 H new ATOM 0 HB THR A 37 3.703 3.333 -0.515 1.00 15.00 H new ATOM 0 HG1 THR A 37 5.626 4.137 -1.407 1.00 15.00 H new ATOM 0 HG21 THR A 37 5.196 1.674 -1.546 1.00 15.00 H new ATOM 0 HG22 THR A 37 3.486 1.206 -1.706 1.00 15.00 H new ATOM 0 HG23 THR A 37 4.357 1.888 -3.101 1.00 15.00 H new ATOM 430 N THR A 38 0.977 4.087 -0.421 1.00 15.00 N ATOM 431 CA THR A 38 0.127 4.858 0.468 1.00 15.00 C ATOM 432 C THR A 38 0.041 4.171 1.840 1.00 15.00 C ATOM 433 O THR A 38 0.142 2.958 1.920 1.00 15.00 O ATOM 434 CB THR A 38 -1.276 4.988 -0.167 1.00 15.00 C ATOM 435 OG1 THR A 38 -1.191 5.756 -1.375 1.00 15.00 O ATOM 436 CG2 THR A 38 -2.269 5.632 0.775 1.00 15.00 C ATOM 0 H THR A 38 0.946 3.081 -0.254 1.00 15.00 H new ATOM 0 HA THR A 38 0.548 5.853 0.613 1.00 15.00 H new ATOM 0 HB THR A 38 -1.632 3.982 -0.386 1.00 15.00 H new ATOM 0 HG1 THR A 38 -2.082 5.835 -1.776 1.00 15.00 H new ATOM 0 HG21 THR A 38 -3.241 5.703 0.286 1.00 15.00 H new ATOM 0 HG22 THR A 38 -2.360 5.027 1.677 1.00 15.00 H new ATOM 0 HG23 THR A 38 -1.923 6.631 1.041 1.00 15.00 H new ATOM 444 N TRP A 39 -0.103 4.940 2.921 1.00 15.00 N ATOM 445 CA TRP A 39 -0.252 4.344 4.254 1.00 15.00 C ATOM 446 C TRP A 39 -1.704 4.119 4.573 1.00 15.00 C ATOM 447 O TRP A 39 -2.074 3.187 5.279 1.00 15.00 O ATOM 448 CB TRP A 39 0.276 5.246 5.357 1.00 15.00 C ATOM 449 CG TRP A 39 1.740 5.447 5.370 1.00 15.00 C ATOM 450 CD1 TRP A 39 2.387 6.599 5.084 1.00 15.00 C ATOM 451 CD2 TRP A 39 2.734 4.484 5.717 1.00 15.00 C ATOM 452 NE1 TRP A 39 3.744 6.426 5.242 1.00 15.00 N ATOM 453 CE2 TRP A 39 3.981 5.125 5.629 1.00 15.00 C ATOM 454 CE3 TRP A 39 2.685 3.138 6.094 1.00 15.00 C ATOM 455 CZ2 TRP A 39 5.174 4.460 5.917 1.00 15.00 C ATOM 456 CZ3 TRP A 39 3.864 2.484 6.374 1.00 15.00 C ATOM 457 CH2 TRP A 39 5.092 3.141 6.288 1.00 15.00 C ATOM 0 H TRP A 39 -0.120 5.960 2.904 1.00 15.00 H new ATOM 0 HA TRP A 39 0.314 3.413 4.221 1.00 15.00 H new ATOM 0 HB2 TRP A 39 -0.206 6.220 5.268 1.00 15.00 H new ATOM 0 HB3 TRP A 39 -0.024 4.829 6.318 1.00 15.00 H new ATOM 0 HD1 TRP A 39 1.910 7.518 4.777 1.00 15.00 H new ATOM 0 HE1 TRP A 39 4.456 7.142 5.097 1.00 15.00 H new ATOM 0 HE3 TRP A 39 1.739 2.621 6.164 1.00 15.00 H new ATOM 0 HZ2 TRP A 39 6.126 4.965 5.850 1.00 15.00 H new ATOM 0 HZ3 TRP A 39 3.838 1.444 6.665 1.00 15.00 H new ATOM 0 HH2 TRP A 39 5.998 2.600 6.518 1.00 15.00 H new ATOM 468 N GLU A 40 -2.509 5.041 4.109 1.00 15.00 N ATOM 469 CA GLU A 40 -3.886 5.094 4.493 1.00 15.00 C ATOM 470 C GLU A 40 -4.740 4.231 3.573 1.00 15.00 C ATOM 471 O GLU A 40 -4.334 3.887 2.463 1.00 15.00 O ATOM 472 CB GLU A 40 -4.310 6.564 4.568 1.00 15.00 C ATOM 473 CG GLU A 40 -4.152 7.364 3.286 1.00 15.00 C ATOM 474 CD GLU A 40 -5.283 7.190 2.296 1.00 15.00 C ATOM 475 OE1 GLU A 40 -6.457 7.296 2.700 1.00 15.00 O ATOM 476 OE2 GLU A 40 -5.001 7.014 1.094 1.00 15.00 O1- ATOM 0 H GLU A 40 -2.224 5.771 3.457 1.00 15.00 H new ATOM 0 HA GLU A 40 -4.037 4.665 5.484 1.00 15.00 H new ATOM 0 HB2 GLU A 40 -5.355 6.606 4.874 1.00 15.00 H new ATOM 0 HB3 GLU A 40 -3.729 7.051 5.352 1.00 15.00 H new ATOM 0 HG2 GLU A 40 -4.067 8.421 3.540 1.00 15.00 H new ATOM 0 HG3 GLU A 40 -3.217 7.076 2.805 1.00 15.00 H new ATOM 483 N ASP A 41 -5.920 3.893 4.048 1.00 15.00 N ATOM 484 CA ASP A 41 -6.702 2.807 3.466 1.00 15.00 C ATOM 485 C ASP A 41 -7.658 3.332 2.396 1.00 15.00 C ATOM 486 O ASP A 41 -8.493 4.193 2.669 1.00 15.00 O ATOM 487 CB ASP A 41 -7.469 2.086 4.582 1.00 15.00 C ATOM 488 CG ASP A 41 -8.109 0.784 4.139 1.00 15.00 C ATOM 489 OD1 ASP A 41 -9.021 0.821 3.296 1.00 15.00 O ATOM 490 OD2 ASP A 41 -7.724 -0.282 4.667 1.00 15.00 O1- ATOM 0 H ASP A 41 -6.367 4.354 4.841 1.00 15.00 H new ATOM 0 HA ASP A 41 -6.028 2.101 2.980 1.00 15.00 H new ATOM 0 HB2 ASP A 41 -6.786 1.883 5.407 1.00 15.00 H new ATOM 0 HB3 ASP A 41 -8.244 2.750 4.965 1.00 15.00 H new ATOM 495 N PRO A 42 -7.552 2.809 1.161 1.00 15.00 N ATOM 496 CA PRO A 42 -8.355 3.274 0.023 1.00 15.00 C ATOM 497 C PRO A 42 -9.846 2.951 0.156 1.00 15.00 C ATOM 498 O PRO A 42 -10.669 3.462 -0.602 1.00 15.00 O ATOM 499 CB PRO A 42 -7.752 2.536 -1.176 1.00 15.00 C ATOM 500 CG PRO A 42 -7.098 1.332 -0.596 1.00 15.00 C ATOM 501 CD PRO A 42 -6.624 1.732 0.775 1.00 15.00 C ATOM 0 HA PRO A 42 -8.319 4.360 -0.062 1.00 15.00 H new ATOM 0 HB2 PRO A 42 -8.521 2.259 -1.897 1.00 15.00 H new ATOM 0 HB3 PRO A 42 -7.032 3.161 -1.703 1.00 15.00 H new ATOM 0 HG2 PRO A 42 -7.798 0.498 -0.538 1.00 15.00 H new ATOM 0 HG3 PRO A 42 -6.264 1.005 -1.217 1.00 15.00 H new ATOM 0 HD2 PRO A 42 -6.666 0.896 1.474 1.00 15.00 H new ATOM 0 HD3 PRO A 42 -5.591 2.080 0.757 1.00 15.00 H new ATOM 509 N ARG A 43 -10.190 2.098 1.111 1.00 15.00 N ATOM 510 CA ARG A 43 -11.586 1.772 1.382 1.00 15.00 C ATOM 511 C ARG A 43 -12.229 2.898 2.183 1.00 15.00 C ATOM 512 O ARG A 43 -13.452 3.053 2.217 1.00 15.00 O ATOM 513 CB ARG A 43 -11.664 0.437 2.129 1.00 15.00 C ATOM 514 CG ARG A 43 -12.737 0.363 3.201 1.00 15.00 C ATOM 515 CD ARG A 43 -12.522 -0.838 4.103 1.00 15.00 C ATOM 516 NE ARG A 43 -11.158 -0.881 4.633 1.00 15.00 N ATOM 517 CZ ARG A 43 -10.812 -1.516 5.752 1.00 15.00 C ATOM 518 NH1 ARG A 43 -11.739 -2.069 6.525 1.00 15.00 N1+ ATOM 519 NH2 ARG A 43 -9.540 -1.568 6.117 1.00 15.00 N ATOM 0 H ARG A 43 -9.521 1.618 1.713 1.00 15.00 H new ATOM 0 HA ARG A 43 -12.134 1.669 0.445 1.00 15.00 H new ATOM 0 HB2 ARG A 43 -11.840 -0.358 1.404 1.00 15.00 H new ATOM 0 HB3 ARG A 43 -10.696 0.239 2.590 1.00 15.00 H new ATOM 0 HG2 ARG A 43 -12.725 1.276 3.796 1.00 15.00 H new ATOM 0 HG3 ARG A 43 -13.720 0.300 2.733 1.00 15.00 H new ATOM 0 HD2 ARG A 43 -13.232 -0.804 4.929 1.00 15.00 H new ATOM 0 HD3 ARG A 43 -12.725 -1.752 3.546 1.00 15.00 H new ATOM 0 HE ARG A 43 -10.427 -0.395 4.113 1.00 15.00 H new ATOM 0 HH11 ARG A 43 -12.723 -2.009 6.264 1.00 15.00 H new ATOM 0 HH12 ARG A 43 -11.467 -2.554 7.380 1.00 15.00 H new ATOM 0 HH21 ARG A 43 -8.826 -1.122 5.542 1.00 15.00 H new ATOM 0 HH22 ARG A 43 -9.275 -2.054 6.974 1.00 15.00 H new ATOM 533 N LEU A 44 -11.379 3.687 2.817 1.00 15.00 N ATOM 534 CA LEU A 44 -11.810 4.828 3.612 1.00 15.00 C ATOM 535 C LEU A 44 -12.245 5.983 2.724 1.00 15.00 C ATOM 536 O LEU A 44 -12.784 6.985 3.189 1.00 15.00 O ATOM 537 CB LEU A 44 -10.698 5.254 4.576 1.00 15.00 C ATOM 538 CG LEU A 44 -10.393 4.252 5.688 1.00 15.00 C ATOM 539 CD1 LEU A 44 -9.222 4.731 6.532 1.00 15.00 C ATOM 540 CD2 LEU A 44 -11.620 4.034 6.558 1.00 15.00 C ATOM 0 H LEU A 44 -10.368 3.556 2.796 1.00 15.00 H new ATOM 0 HA LEU A 44 -12.676 4.529 4.202 1.00 15.00 H new ATOM 0 HB2 LEU A 44 -9.787 5.428 4.003 1.00 15.00 H new ATOM 0 HB3 LEU A 44 -10.975 6.205 5.030 1.00 15.00 H new ATOM 0 HG LEU A 44 -10.121 3.302 5.229 1.00 15.00 H new ATOM 0 HD11 LEU A 44 -9.019 4.004 7.319 1.00 15.00 H new ATOM 0 HD12 LEU A 44 -8.339 4.839 5.902 1.00 15.00 H new ATOM 0 HD13 LEU A 44 -9.467 5.693 6.981 1.00 15.00 H new ATOM 0 HD21 LEU A 44 -11.385 3.317 7.345 1.00 15.00 H new ATOM 0 HD22 LEU A 44 -11.921 4.981 7.007 1.00 15.00 H new ATOM 0 HD23 LEU A 44 -12.435 3.647 5.947 1.00 15.00 H new ATOM 552 N LYS A 45 -11.973 5.831 1.448 1.00 15.00 N ATOM 553 CA LYS A 45 -12.316 6.841 0.454 1.00 15.00 C ATOM 554 C LYS A 45 -13.714 6.585 -0.098 1.00 15.00 C ATOM 555 O LYS A 45 -13.826 6.003 -1.200 1.00 15.00 O ATOM 556 CB LYS A 45 -11.294 6.834 -0.688 1.00 15.00 C ATOM 557 CG LYS A 45 -9.859 6.941 -0.212 1.00 15.00 C ATOM 558 CD LYS A 45 -8.885 7.008 -1.375 1.00 15.00 C ATOM 559 CE LYS A 45 -7.449 6.993 -0.883 1.00 15.00 C ATOM 560 NZ LYS A 45 -7.141 8.159 -0.012 1.00 15.00 N1+ ATOM 0 H LYS A 45 -11.509 5.008 1.063 1.00 15.00 H new ATOM 0 HA LYS A 45 -12.299 7.819 0.935 1.00 15.00 H new ATOM 0 HB2 LYS A 45 -11.410 5.916 -1.264 1.00 15.00 H new ATOM 0 HB3 LYS A 45 -11.508 7.663 -1.362 1.00 15.00 H new ATOM 0 HG2 LYS A 45 -9.747 7.830 0.408 1.00 15.00 H new ATOM 0 HG3 LYS A 45 -9.619 6.082 0.415 1.00 15.00 H new ATOM 0 HD2 LYS A 45 -9.053 6.164 -2.044 1.00 15.00 H new ATOM 0 HD3 LYS A 45 -9.066 7.914 -1.954 1.00 15.00 H new ATOM 0 HE2 LYS A 45 -7.265 6.071 -0.331 1.00 15.00 H new ATOM 0 HE3 LYS A 45 -6.774 6.992 -1.739 1.00 15.00 H new ATOM 0 HZ1 LYS A 45 -6.141 8.125 0.273 1.00 15.00 H new ATOM 0 HZ2 LYS A 45 -7.323 9.040 -0.534 1.00 15.00 H new ATOM 0 HZ3 LYS A 45 -7.743 8.128 0.835 1.00 15.00 H new TER 574 LYS A 45 ATOM 575 N GLN B 112 8.700 9.317 7.071 1.00 15.00 N ATOM 576 CA GLN B 112 7.611 8.392 6.678 1.00 15.00 C ATOM 577 C GLN B 112 7.677 8.104 5.183 1.00 15.00 C ATOM 578 O GLN B 112 7.587 9.017 4.365 1.00 15.00 O ATOM 579 CB GLN B 112 6.253 8.997 7.032 1.00 15.00 C ATOM 580 CG GLN B 112 6.093 9.301 8.512 1.00 15.00 C ATOM 581 CD GLN B 112 4.774 9.973 8.833 1.00 15.00 C ATOM 582 OE1 GLN B 112 3.767 9.746 8.163 1.00 15.00 O ATOM 583 NE2 GLN B 112 4.776 10.815 9.852 1.00 15.00 N ATOM 0 HA GLN B 112 7.735 7.456 7.223 1.00 15.00 H new ATOM 0 HB2 GLN B 112 6.114 9.916 6.463 1.00 15.00 H new ATOM 0 HB3 GLN B 112 5.466 8.309 6.723 1.00 15.00 H new ATOM 0 HG2 GLN B 112 6.171 8.374 9.079 1.00 15.00 H new ATOM 0 HG3 GLN B 112 6.912 9.943 8.837 1.00 15.00 H new ATOM 0 HE21 GLN B 112 5.634 10.974 10.381 1.00 15.00 H new ATOM 0 HE22 GLN B 112 3.920 11.306 10.110 1.00 15.00 H new ATOM 592 N ILE B 113 7.842 6.836 4.831 1.00 15.00 N ATOM 593 CA ILE B 113 7.933 6.440 3.433 1.00 15.00 C ATOM 594 C ILE B 113 7.481 4.988 3.252 1.00 15.00 C ATOM 595 O ILE B 113 8.024 4.078 3.877 1.00 15.00 O ATOM 596 CB ILE B 113 9.376 6.622 2.885 1.00 15.00 C ATOM 597 CG1 ILE B 113 9.467 6.179 1.420 1.00 15.00 C ATOM 598 CG2 ILE B 113 10.391 5.870 3.737 1.00 15.00 C ATOM 599 CD1 ILE B 113 8.659 7.041 0.474 1.00 15.00 C ATOM 0 H ILE B 113 7.915 6.065 5.494 1.00 15.00 H new ATOM 0 HA ILE B 113 7.269 7.090 2.864 1.00 15.00 H new ATOM 0 HB ILE B 113 9.616 7.684 2.937 1.00 15.00 H new ATOM 0 HG12 ILE B 113 10.512 6.194 1.109 1.00 15.00 H new ATOM 0 HG13 ILE B 113 9.125 5.147 1.339 1.00 15.00 H new ATOM 0 HG21 ILE B 113 11.390 6.017 3.327 1.00 15.00 H new ATOM 0 HG22 ILE B 113 10.359 6.247 4.759 1.00 15.00 H new ATOM 0 HG23 ILE B 113 10.151 4.807 3.735 1.00 15.00 H new ATOM 0 HD11 ILE B 113 8.771 6.668 -0.544 1.00 15.00 H new ATOM 0 HD12 ILE B 113 7.607 7.007 0.759 1.00 15.00 H new ATOM 0 HD13 ILE B 113 9.015 8.070 0.525 1.00 15.00 H new ATOM 611 N PRO B 114 6.439 4.756 2.440 1.00 15.00 N ATOM 612 CA PRO B 114 6.014 3.412 2.088 1.00 15.00 C ATOM 613 C PRO B 114 6.756 2.874 0.855 1.00 15.00 C ATOM 614 O PRO B 114 6.704 3.480 -0.217 1.00 15.00 O ATOM 615 CB PRO B 114 4.522 3.582 1.796 1.00 15.00 C ATOM 616 CG PRO B 114 4.319 5.030 1.459 1.00 15.00 C ATOM 617 CD PRO B 114 5.578 5.779 1.827 1.00 15.00 C ATOM 0 HA PRO B 114 6.224 2.691 2.878 1.00 15.00 H new ATOM 0 HB2 PRO B 114 4.213 2.944 0.968 1.00 15.00 H new ATOM 0 HB3 PRO B 114 3.922 3.296 2.660 1.00 15.00 H new ATOM 0 HG2 PRO B 114 4.103 5.147 0.397 1.00 15.00 H new ATOM 0 HG3 PRO B 114 3.464 5.431 2.004 1.00 15.00 H new ATOM 0 HD2 PRO B 114 6.049 6.222 0.950 1.00 15.00 H new ATOM 0 HD3 PRO B 114 5.369 6.592 2.522 1.00 15.00 H new ATOM 625 N PRO B 115 7.489 1.758 1.007 1.00 15.00 N ATOM 626 CA PRO B 115 8.162 1.077 -0.115 1.00 15.00 C ATOM 627 C PRO B 115 7.189 0.510 -1.147 1.00 15.00 C ATOM 628 O PRO B 115 6.249 -0.195 -0.786 1.00 15.00 O ATOM 629 CB PRO B 115 8.892 -0.089 0.558 1.00 15.00 C ATOM 630 CG PRO B 115 8.995 0.282 1.993 1.00 15.00 C ATOM 631 CD PRO B 115 7.774 1.096 2.293 1.00 15.00 C ATOM 0 HA PRO B 115 8.801 1.773 -0.659 1.00 15.00 H new ATOM 0 HB2 PRO B 115 8.342 -1.021 0.432 1.00 15.00 H new ATOM 0 HB3 PRO B 115 9.879 -0.240 0.120 1.00 15.00 H new ATOM 0 HG2 PRO B 115 9.038 -0.606 2.624 1.00 15.00 H new ATOM 0 HG3 PRO B 115 9.903 0.854 2.185 1.00 15.00 H new ATOM 0 HD2 PRO B 115 6.942 0.471 2.617 1.00 15.00 H new ATOM 0 HD3 PRO B 115 7.957 1.820 3.087 1.00 15.00 H new ATOM 639 N PRO B 116 7.373 0.833 -2.443 1.00 15.00 N ATOM 640 CA PRO B 116 6.699 0.226 -3.528 1.00 15.00 C ATOM 641 C PRO B 116 6.701 -1.241 -3.509 1.00 15.00 C ATOM 642 O PRO B 116 7.274 -1.963 -2.690 1.00 15.00 O ATOM 643 CB PRO B 116 7.479 0.675 -4.786 1.00 15.00 C ATOM 644 CG PRO B 116 8.666 1.323 -4.234 1.00 15.00 C ATOM 645 CD PRO B 116 8.138 1.899 -2.988 1.00 15.00 C ATOM 0 HA PRO B 116 5.651 0.525 -3.493 1.00 15.00 H new ATOM 0 HB2 PRO B 116 7.742 -0.172 -5.420 1.00 15.00 H new ATOM 0 HB3 PRO B 116 6.894 1.362 -5.398 1.00 15.00 H new ATOM 0 HG2 PRO B 116 9.471 0.612 -4.048 1.00 15.00 H new ATOM 0 HG3 PRO B 116 9.064 2.087 -4.902 1.00 15.00 H new ATOM 0 HD2 PRO B 116 8.938 2.207 -2.315 1.00 15.00 H new ATOM 0 HD3 PRO B 116 7.525 2.780 -3.178 1.00 15.00 H new ATOM 653 N TYR B 117 6.084 -1.601 -4.521 1.00 15.00 N ATOM 654 CA TYR B 117 5.824 -2.990 -4.831 1.00 15.00 C ATOM 655 C TYR B 117 7.086 -3.659 -5.385 1.00 15.00 C ATOM 656 O TYR B 117 7.654 -3.220 -6.387 1.00 15.00 O ATOM 657 CB TYR B 117 4.626 -3.138 -5.795 1.00 15.00 C ATOM 658 CG TYR B 117 4.937 -3.162 -7.278 1.00 15.00 C ATOM 659 CD1 TYR B 117 5.211 -4.363 -7.918 1.00 15.00 C ATOM 660 CD2 TYR B 117 4.925 -2.002 -8.041 1.00 15.00 C ATOM 661 CE1 TYR B 117 5.468 -4.415 -9.270 1.00 15.00 C ATOM 662 CE2 TYR B 117 5.185 -2.044 -9.400 1.00 15.00 C ATOM 663 CZ TYR B 117 5.455 -3.253 -10.009 1.00 15.00 C ATOM 664 OH TYR B 117 5.709 -3.294 -11.363 1.00 15.00 O ATOM 0 H TYR B 117 5.713 -0.949 -5.212 1.00 15.00 H new ATOM 0 HA TYR B 117 5.551 -3.502 -3.908 1.00 15.00 H new ATOM 0 HB2 TYR B 117 4.101 -4.059 -5.544 1.00 15.00 H new ATOM 0 HB3 TYR B 117 3.936 -2.316 -5.607 1.00 15.00 H new ATOM 0 HD1 TYR B 117 5.223 -5.277 -7.343 1.00 15.00 H new ATOM 0 HD2 TYR B 117 4.710 -1.055 -7.568 1.00 15.00 H new ATOM 0 HE1 TYR B 117 5.678 -5.361 -9.747 1.00 15.00 H new ATOM 0 HE2 TYR B 117 5.177 -1.134 -9.982 1.00 15.00 H new ATOM 0 HH TYR B 117 5.660 -2.388 -11.733 1.00 15.00 H new ATOM 674 N VAL B 118 7.552 -4.690 -4.692 1.00 15.00 N ATOM 675 CA VAL B 118 8.591 -5.557 -5.216 1.00 15.00 C ATOM 676 C VAL B 118 7.930 -6.826 -5.743 1.00 15.00 C ATOM 677 O VAL B 118 8.499 -7.584 -6.527 1.00 15.00 O ATOM 678 CB VAL B 118 9.642 -5.894 -4.127 1.00 15.00 C ATOM 679 CG1 VAL B 118 9.007 -6.637 -2.961 1.00 15.00 C ATOM 680 CG2 VAL B 118 10.802 -6.690 -4.702 1.00 15.00 C ATOM 0 H VAL B 118 7.222 -4.944 -3.761 1.00 15.00 H new ATOM 0 HA VAL B 118 9.121 -5.049 -6.022 1.00 15.00 H new ATOM 0 HB VAL B 118 10.037 -4.949 -3.753 1.00 15.00 H new ATOM 0 HG11 VAL B 118 9.768 -6.860 -2.213 1.00 15.00 H new ATOM 0 HG12 VAL B 118 8.230 -6.017 -2.514 1.00 15.00 H new ATOM 0 HG13 VAL B 118 8.567 -7.568 -3.319 1.00 15.00 H new ATOM 0 HG21 VAL B 118 11.520 -6.909 -3.912 1.00 15.00 H new ATOM 0 HG22 VAL B 118 10.429 -7.624 -5.123 1.00 15.00 H new ATOM 0 HG23 VAL B 118 11.290 -6.109 -5.484 1.00 15.00 H new ATOM 690 N GLU B 119 6.691 -7.011 -5.313 1.00 15.00 N ATOM 691 CA GLU B 119 5.873 -8.139 -5.716 1.00 15.00 C ATOM 692 C GLU B 119 4.993 -7.723 -6.883 1.00 15.00 C ATOM 693 O GLU B 119 4.207 -6.792 -6.743 1.00 15.00 O ATOM 694 CB GLU B 119 4.970 -8.551 -4.557 1.00 15.00 C ATOM 695 CG GLU B 119 5.608 -8.402 -3.184 1.00 15.00 C ATOM 696 CD GLU B 119 6.449 -9.589 -2.773 1.00 15.00 C ATOM 697 OE1 GLU B 119 7.533 -9.799 -3.360 1.00 15.00 O1- ATOM 698 OE2 GLU B 119 6.030 -10.310 -1.843 1.00 15.00 O ATOM 0 H GLU B 119 6.223 -6.374 -4.668 1.00 15.00 H new ATOM 0 HA GLU B 119 6.518 -8.970 -6.002 1.00 15.00 H new ATOM 0 HB2 GLU B 119 4.060 -7.951 -4.589 1.00 15.00 H new ATOM 0 HB3 GLU B 119 4.672 -9.590 -4.696 1.00 15.00 H new ATOM 0 HG2 GLU B 119 6.230 -7.507 -3.177 1.00 15.00 H new ATOM 0 HG3 GLU B 119 4.823 -8.250 -2.443 1.00 15.00 H new ATOM 705 N PRO B 120 5.109 -8.377 -8.043 1.00 15.00 N ATOM 706 CA PRO B 120 4.287 -8.051 -9.211 1.00 15.00 C ATOM 707 C PRO B 120 2.817 -8.406 -8.991 1.00 15.00 C ATOM 708 O PRO B 120 2.097 -7.613 -8.343 1.00 15.00 O ATOM 709 CB PRO B 120 4.887 -8.912 -10.334 1.00 15.00 C ATOM 710 CG PRO B 120 6.201 -9.389 -9.809 1.00 15.00 C ATOM 711 CD PRO B 120 6.044 -9.469 -8.320 1.00 15.00 C ATOM 712 OXT PRO B 120 2.388 -9.481 -9.453 1.00 15.00 O ATOM 0 HA PRO B 120 4.298 -6.984 -9.432 1.00 15.00 H new ATOM 0 HB2 PRO B 120 4.234 -9.750 -10.578 1.00 15.00 H new ATOM 0 HB3 PRO B 120 5.016 -8.332 -11.248 1.00 15.00 H new ATOM 0 HG2 PRO B 120 6.459 -10.362 -10.227 1.00 15.00 H new ATOM 0 HG3 PRO B 120 7.003 -8.702 -10.081 1.00 15.00 H new ATOM 0 HD2 PRO B 120 5.647 -10.434 -8.005 1.00 15.00 H new ATOM 0 HD3 PRO B 120 6.994 -9.331 -7.803 1.00 15.00 H new TER 720 PRO B 120