USER MOD reduce.3.24.130724 H: found=0, std=0, add=351, rem=0, adj=9 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 Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 HIS : no HE2:sc= -9.55! C(o=-9.5!,f=-3.9!) USER MOD Single : A 24 ASN : amide:sc= -0.996 K(o=-1,f=-7.4!) USER MOD Single : A 32 HIS : no HE2:sc= -3.33! C(o=-3.3!,f=-12!) USER MOD Single : A 33 ASN : amide:sc= 2.26 K(o=2.3,f=-0.24) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 164:sc= -0.0616 (180deg=-0.315) USER MOD Single : A 36 THR OG1 : rot 83:sc= 1.17 USER MOD Single : A 37 THR OG1 : rot 166:sc= 0.634 USER MOD Single : A 38 THR OG1 : rot -177:sc= -0.37! USER MOD Single : A 45 LYS NZ :NH3+ -154:sc= 1.08 (180deg=0.769) USER MOD Single : B 112 GLN : amide:sc= -0.694 K(o=-0.69,f=0) USER MOD Single : B 117 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 12 -12.463 -6.302 -0.730 1.00 15.00 N ATOM 2 CA PHE A 12 -13.438 -5.236 -1.068 1.00 15.00 C ATOM 3 C PHE A 12 -12.723 -3.948 -1.473 1.00 15.00 C ATOM 4 O PHE A 12 -13.359 -2.919 -1.707 1.00 15.00 O ATOM 5 CB PHE A 12 -14.386 -4.974 0.112 1.00 15.00 C ATOM 6 CG PHE A 12 -13.728 -4.396 1.338 1.00 15.00 C ATOM 7 CD1 PHE A 12 -13.089 -5.217 2.254 1.00 15.00 C ATOM 8 CD2 PHE A 12 -13.765 -3.031 1.579 1.00 15.00 C ATOM 9 CE1 PHE A 12 -12.497 -4.687 3.384 1.00 15.00 C ATOM 10 CE2 PHE A 12 -13.173 -2.497 2.706 1.00 15.00 C ATOM 11 CZ PHE A 12 -12.538 -3.326 3.610 1.00 15.00 C ATOM 0 HA PHE A 12 -14.029 -5.579 -1.918 1.00 15.00 H new ATOM 0 HB2 PHE A 12 -15.171 -4.293 -0.216 1.00 15.00 H new ATOM 0 HB3 PHE A 12 -14.870 -5.911 0.385 1.00 15.00 H new ATOM 0 HD1 PHE A 12 -13.054 -6.283 2.082 1.00 15.00 H new ATOM 0 HD2 PHE A 12 -14.263 -2.378 0.877 1.00 15.00 H new ATOM 0 HE1 PHE A 12 -12.002 -5.337 4.090 1.00 15.00 H new ATOM 0 HE2 PHE A 12 -13.206 -1.432 2.881 1.00 15.00 H new ATOM 0 HZ PHE A 12 -12.074 -2.910 4.492 1.00 15.00 H new ATOM 21 N LEU A 13 -11.402 -4.008 -1.570 1.00 15.00 N ATOM 22 CA LEU A 13 -10.618 -2.858 -1.995 1.00 15.00 C ATOM 23 C LEU A 13 -10.045 -3.121 -3.386 1.00 15.00 C ATOM 24 O LEU A 13 -9.949 -4.279 -3.802 1.00 15.00 O ATOM 25 CB LEU A 13 -9.514 -2.557 -0.963 1.00 15.00 C ATOM 26 CG LEU A 13 -8.531 -3.694 -0.668 1.00 15.00 C ATOM 27 CD1 LEU A 13 -7.360 -3.666 -1.632 1.00 15.00 C ATOM 28 CD2 LEU A 13 -8.041 -3.613 0.768 1.00 15.00 C ATOM 0 H LEU A 13 -10.852 -4.841 -1.360 1.00 15.00 H new ATOM 0 HA LEU A 13 -11.254 -1.975 -2.054 1.00 15.00 H new ATOM 0 HB2 LEU A 13 -8.945 -1.695 -1.312 1.00 15.00 H new ATOM 0 HB3 LEU A 13 -9.991 -2.266 -0.027 1.00 15.00 H new ATOM 0 HG LEU A 13 -9.057 -4.639 -0.804 1.00 15.00 H new ATOM 0 HD11 LEU A 13 -6.678 -4.484 -1.400 1.00 15.00 H new ATOM 0 HD12 LEU A 13 -7.726 -3.778 -2.653 1.00 15.00 H new ATOM 0 HD13 LEU A 13 -6.833 -2.716 -1.537 1.00 15.00 H new ATOM 0 HD21 LEU A 13 -7.343 -4.428 0.961 1.00 15.00 H new ATOM 0 HD22 LEU A 13 -7.538 -2.659 0.927 1.00 15.00 H new ATOM 0 HD23 LEU A 13 -8.890 -3.693 1.447 1.00 15.00 H new ATOM 40 N PRO A 14 -9.671 -2.061 -4.126 1.00 15.00 N ATOM 41 CA PRO A 14 -9.174 -2.154 -5.501 1.00 15.00 C ATOM 42 C PRO A 14 -8.086 -3.150 -5.742 1.00 15.00 C ATOM 43 O PRO A 14 -7.241 -3.448 -4.899 1.00 15.00 O ATOM 44 CB PRO A 14 -8.658 -0.783 -5.796 1.00 15.00 C ATOM 45 CG PRO A 14 -9.575 0.054 -5.054 1.00 15.00 C ATOM 46 CD PRO A 14 -9.717 -0.643 -3.721 1.00 15.00 C ATOM 0 HA PRO A 14 -9.985 -2.501 -6.141 1.00 15.00 H new ATOM 0 HB2 PRO A 14 -7.628 -0.655 -5.462 1.00 15.00 H new ATOM 0 HB3 PRO A 14 -8.677 -0.562 -6.863 1.00 15.00 H new ATOM 0 HG2 PRO A 14 -9.185 1.065 -4.935 1.00 15.00 H new ATOM 0 HG3 PRO A 14 -10.535 0.141 -5.562 1.00 15.00 H new ATOM 0 HD2 PRO A 14 -8.910 -0.386 -3.035 1.00 15.00 H new ATOM 0 HD3 PRO A 14 -10.652 -0.389 -3.222 1.00 15.00 H new ATOM 54 N LYS A 15 -8.126 -3.599 -6.949 1.00 15.00 N ATOM 55 CA LYS A 15 -7.258 -4.668 -7.422 1.00 15.00 C ATOM 56 C LYS A 15 -5.838 -4.144 -7.580 1.00 15.00 C ATOM 57 O LYS A 15 -5.633 -3.017 -8.026 1.00 15.00 O ATOM 58 CB LYS A 15 -7.769 -5.232 -8.751 1.00 15.00 C ATOM 59 CG LYS A 15 -7.794 -4.222 -9.886 1.00 15.00 C ATOM 60 CD LYS A 15 -8.215 -4.873 -11.191 1.00 15.00 C ATOM 61 CE LYS A 15 -9.637 -5.403 -11.117 1.00 15.00 C ATOM 62 NZ LYS A 15 -10.009 -6.156 -12.341 1.00 15.00 N1+ ATOM 0 H LYS A 15 -8.765 -3.242 -7.659 1.00 15.00 H new ATOM 0 HA LYS A 15 -7.262 -5.474 -6.688 1.00 15.00 H new ATOM 0 HB2 LYS A 15 -7.140 -6.073 -9.042 1.00 15.00 H new ATOM 0 HB3 LYS A 15 -8.776 -5.622 -8.604 1.00 15.00 H new ATOM 0 HG2 LYS A 15 -8.482 -3.413 -9.641 1.00 15.00 H new ATOM 0 HG3 LYS A 15 -6.806 -3.776 -10.001 1.00 15.00 H new ATOM 0 HD2 LYS A 15 -8.138 -4.148 -12.002 1.00 15.00 H new ATOM 0 HD3 LYS A 15 -7.533 -5.690 -11.428 1.00 15.00 H new ATOM 0 HE2 LYS A 15 -9.738 -6.051 -10.247 1.00 15.00 H new ATOM 0 HE3 LYS A 15 -10.328 -4.572 -10.978 1.00 15.00 H new ATOM 0 HZ1 LYS A 15 -10.986 -6.502 -12.253 1.00 15.00 H new ATOM 0 HZ2 LYS A 15 -9.937 -5.531 -13.169 1.00 15.00 H new ATOM 0 HZ3 LYS A 15 -9.365 -6.964 -12.460 1.00 15.00 H new ATOM 76 N GLY A 16 -4.863 -4.960 -7.207 1.00 15.00 N ATOM 77 CA GLY A 16 -3.476 -4.539 -7.254 1.00 15.00 C ATOM 78 C GLY A 16 -3.099 -3.710 -6.046 1.00 15.00 C ATOM 79 O GLY A 16 -1.935 -3.353 -5.865 1.00 15.00 O ATOM 0 H GLY A 16 -5.008 -5.912 -6.871 1.00 15.00 H new ATOM 0 HA2 GLY A 16 -2.832 -5.416 -7.308 1.00 15.00 H new ATOM 0 HA3 GLY A 16 -3.303 -3.960 -8.161 1.00 15.00 H new ATOM 83 N TRP A 17 -4.081 -3.405 -5.212 1.00 15.00 N ATOM 84 CA TRP A 17 -3.832 -2.698 -3.972 1.00 15.00 C ATOM 85 C TRP A 17 -3.562 -3.702 -2.871 1.00 15.00 C ATOM 86 O TRP A 17 -4.447 -4.451 -2.456 1.00 15.00 O ATOM 87 CB TRP A 17 -5.008 -1.786 -3.614 1.00 15.00 C ATOM 88 CG TRP A 17 -4.994 -0.498 -4.376 1.00 15.00 C ATOM 89 CD1 TRP A 17 -5.373 -0.301 -5.674 1.00 15.00 C ATOM 90 CD2 TRP A 17 -4.560 0.777 -3.887 1.00 15.00 C ATOM 91 NE1 TRP A 17 -5.224 1.021 -6.012 1.00 15.00 N ATOM 92 CE2 TRP A 17 -4.721 1.702 -4.934 1.00 15.00 C ATOM 93 CE3 TRP A 17 -4.058 1.227 -2.661 1.00 15.00 C ATOM 94 CZ2 TRP A 17 -4.397 3.049 -4.795 1.00 15.00 C ATOM 95 CZ3 TRP A 17 -3.736 2.564 -2.526 1.00 15.00 C ATOM 96 CH2 TRP A 17 -3.907 3.461 -3.587 1.00 15.00 C ATOM 0 H TRP A 17 -5.060 -3.638 -5.375 1.00 15.00 H new ATOM 0 HA TRP A 17 -2.956 -2.060 -4.093 1.00 15.00 H new ATOM 0 HB2 TRP A 17 -5.943 -2.311 -3.813 1.00 15.00 H new ATOM 0 HB3 TRP A 17 -4.984 -1.571 -2.546 1.00 15.00 H new ATOM 0 HD1 TRP A 17 -5.736 -1.072 -6.337 1.00 15.00 H new ATOM 0 HE1 TRP A 17 -5.451 1.430 -6.918 1.00 15.00 H new ATOM 0 HE3 TRP A 17 -3.925 0.543 -1.836 1.00 15.00 H new ATOM 0 HZ2 TRP A 17 -4.528 3.743 -5.612 1.00 15.00 H new ATOM 0 HZ3 TRP A 17 -3.346 2.923 -1.585 1.00 15.00 H new ATOM 0 HH2 TRP A 17 -3.646 4.500 -3.448 1.00 15.00 H new ATOM 107 N GLU A 18 -2.324 -3.737 -2.429 1.00 15.00 N ATOM 108 CA GLU A 18 -1.886 -4.750 -1.498 1.00 15.00 C ATOM 109 C GLU A 18 -1.651 -4.201 -0.116 1.00 15.00 C ATOM 110 O GLU A 18 -1.149 -3.100 0.068 1.00 15.00 O ATOM 111 CB GLU A 18 -0.616 -5.407 -1.996 1.00 15.00 C ATOM 112 CG GLU A 18 -0.870 -6.637 -2.840 1.00 15.00 C ATOM 113 CD GLU A 18 -1.597 -7.717 -2.068 1.00 15.00 C ATOM 114 OE1 GLU A 18 -0.959 -8.362 -1.212 1.00 15.00 O1- ATOM 115 OE2 GLU A 18 -2.806 -7.914 -2.295 1.00 15.00 O ATOM 0 H GLU A 18 -1.601 -3.071 -2.702 1.00 15.00 H new ATOM 0 HA GLU A 18 -2.689 -5.484 -1.433 1.00 15.00 H new ATOM 0 HB2 GLU A 18 -0.047 -4.685 -2.581 1.00 15.00 H new ATOM 0 HB3 GLU A 18 0.002 -5.683 -1.141 1.00 15.00 H new ATOM 0 HG2 GLU A 18 -1.457 -6.360 -3.716 1.00 15.00 H new ATOM 0 HG3 GLU A 18 0.080 -7.029 -3.204 1.00 15.00 H new ATOM 122 N VAL A 19 -1.965 -5.038 0.840 1.00 15.00 N ATOM 123 CA VAL A 19 -1.810 -4.717 2.247 1.00 15.00 C ATOM 124 C VAL A 19 -0.769 -5.636 2.868 1.00 15.00 C ATOM 125 O VAL A 19 -1.032 -6.819 3.088 1.00 15.00 O ATOM 126 CB VAL A 19 -3.133 -4.884 3.027 1.00 15.00 C ATOM 127 CG1 VAL A 19 -3.016 -4.267 4.414 1.00 15.00 C ATOM 128 CG2 VAL A 19 -4.305 -4.287 2.261 1.00 15.00 C ATOM 0 H VAL A 19 -2.339 -5.971 0.668 1.00 15.00 H new ATOM 0 HA VAL A 19 -1.499 -3.674 2.310 1.00 15.00 H new ATOM 0 HB VAL A 19 -3.325 -5.951 3.141 1.00 15.00 H new ATOM 0 HG11 VAL A 19 -3.957 -4.394 4.949 1.00 15.00 H new ATOM 0 HG12 VAL A 19 -2.216 -4.760 4.965 1.00 15.00 H new ATOM 0 HG13 VAL A 19 -2.791 -3.204 4.322 1.00 15.00 H new ATOM 0 HG21 VAL A 19 -5.221 -4.420 2.836 1.00 15.00 H new ATOM 0 HG22 VAL A 19 -4.130 -3.223 2.099 1.00 15.00 H new ATOM 0 HG23 VAL A 19 -4.404 -4.789 1.299 1.00 15.00 H new ATOM 138 N ARG A 20 0.413 -5.111 3.126 1.00 15.00 N ATOM 139 CA ARG A 20 1.460 -5.908 3.737 1.00 15.00 C ATOM 140 C ARG A 20 2.011 -5.196 4.961 1.00 15.00 C ATOM 141 O ARG A 20 2.030 -3.974 5.009 1.00 15.00 O ATOM 142 CB ARG A 20 2.582 -6.181 2.737 1.00 15.00 C ATOM 143 CG ARG A 20 3.509 -7.300 3.182 1.00 15.00 C ATOM 144 CD ARG A 20 4.566 -7.589 2.142 1.00 15.00 C ATOM 145 NE ARG A 20 3.966 -7.942 0.854 1.00 15.00 N ATOM 146 CZ ARG A 20 4.526 -8.738 -0.050 1.00 15.00 C ATOM 147 NH1 ARG A 20 5.735 -9.249 0.143 1.00 15.00 N1+ ATOM 148 NH2 ARG A 20 3.863 -9.033 -1.156 1.00 15.00 N ATOM 0 H ARG A 20 0.672 -4.145 2.925 1.00 15.00 H new ATOM 0 HA ARG A 20 1.033 -6.863 4.044 1.00 15.00 H new ATOM 0 HB2 ARG A 20 2.147 -6.438 1.771 1.00 15.00 H new ATOM 0 HB3 ARG A 20 3.163 -5.270 2.592 1.00 15.00 H new ATOM 0 HG2 ARG A 20 3.987 -7.026 4.122 1.00 15.00 H new ATOM 0 HG3 ARG A 20 2.927 -8.202 3.372 1.00 15.00 H new ATOM 0 HD2 ARG A 20 5.206 -6.716 2.020 1.00 15.00 H new ATOM 0 HD3 ARG A 20 5.202 -8.405 2.485 1.00 15.00 H new ATOM 0 HE ARG A 20 3.051 -7.548 0.635 1.00 15.00 H new ATOM 0 HH11 ARG A 20 6.250 -9.032 0.996 1.00 15.00 H new ATOM 0 HH12 ARG A 20 6.150 -9.858 -0.562 1.00 15.00 H new ATOM 0 HH21 ARG A 20 2.930 -8.650 -1.309 1.00 15.00 H new ATOM 0 HH22 ARG A 20 4.285 -9.643 -1.856 1.00 15.00 H new ATOM 162 N HIS A 21 2.474 -5.961 5.931 1.00 15.00 N ATOM 163 CA HIS A 21 3.024 -5.387 7.157 1.00 15.00 C ATOM 164 C HIS A 21 4.538 -5.279 7.040 1.00 15.00 C ATOM 165 O HIS A 21 5.229 -6.287 6.880 1.00 15.00 O ATOM 166 CB HIS A 21 2.689 -6.245 8.384 1.00 15.00 C ATOM 167 CG HIS A 21 1.559 -5.764 9.271 1.00 15.00 C ATOM 168 ND1 HIS A 21 0.996 -6.594 10.215 1.00 15.00 N ATOM 169 CD2 HIS A 21 0.899 -4.565 9.408 1.00 15.00 C ATOM 170 CE1 HIS A 21 0.060 -5.949 10.876 1.00 15.00 C ATOM 171 NE2 HIS A 21 -0.024 -4.726 10.409 1.00 15.00 N ATOM 0 H HIS A 21 2.483 -6.980 5.900 1.00 15.00 H new ATOM 0 HA HIS A 21 2.577 -4.401 7.287 1.00 15.00 H new ATOM 0 HB2 HIS A 21 2.445 -7.250 8.039 1.00 15.00 H new ATOM 0 HB3 HIS A 21 3.588 -6.328 8.995 1.00 15.00 H new ATOM 0 HD1 HIS A 21 1.265 -7.564 10.377 1.00 15.00 H new ATOM 0 HD2 HIS A 21 1.075 -3.666 8.835 1.00 15.00 H new ATOM 0 HE1 HIS A 21 -0.542 -6.359 11.674 1.00 15.00 H new ATOM 180 N ALA A 22 5.044 -4.062 7.105 1.00 15.00 N ATOM 181 CA ALA A 22 6.476 -3.825 7.158 1.00 15.00 C ATOM 182 C ALA A 22 7.021 -4.321 8.497 1.00 15.00 C ATOM 183 O ALA A 22 6.250 -4.508 9.440 1.00 15.00 O ATOM 184 CB ALA A 22 6.763 -2.341 6.959 1.00 15.00 C ATOM 0 H ALA A 22 4.478 -3.213 7.123 1.00 15.00 H new ATOM 0 HA ALA A 22 6.974 -4.373 6.358 1.00 15.00 H new ATOM 0 HB1 ALA A 22 7.839 -2.170 7.000 1.00 15.00 H new ATOM 0 HB2 ALA A 22 6.382 -2.024 5.988 1.00 15.00 H new ATOM 0 HB3 ALA A 22 6.274 -1.767 7.746 1.00 15.00 H new ATOM 190 N PRO A 23 8.347 -4.538 8.608 1.00 15.00 N ATOM 191 CA PRO A 23 8.965 -5.110 9.816 1.00 15.00 C ATOM 192 C PRO A 23 8.702 -4.301 11.091 1.00 15.00 C ATOM 193 O PRO A 23 8.938 -4.786 12.200 1.00 15.00 O ATOM 194 CB PRO A 23 10.462 -5.115 9.493 1.00 15.00 C ATOM 195 CG PRO A 23 10.536 -5.075 8.008 1.00 15.00 C ATOM 196 CD PRO A 23 9.352 -4.267 7.562 1.00 15.00 C ATOM 0 HA PRO A 23 8.549 -6.094 10.031 1.00 15.00 H new ATOM 0 HB2 PRO A 23 10.964 -4.255 9.936 1.00 15.00 H new ATOM 0 HB3 PRO A 23 10.948 -6.007 9.888 1.00 15.00 H new ATOM 0 HG2 PRO A 23 11.468 -4.619 7.675 1.00 15.00 H new ATOM 0 HG3 PRO A 23 10.504 -6.080 7.588 1.00 15.00 H new ATOM 0 HD2 PRO A 23 9.590 -3.205 7.497 1.00 15.00 H new ATOM 0 HD3 PRO A 23 9.002 -4.576 6.577 1.00 15.00 H new ATOM 204 N ASN A 24 8.238 -3.065 10.933 1.00 15.00 N ATOM 205 CA ASN A 24 7.929 -2.211 12.069 1.00 15.00 C ATOM 206 C ASN A 24 6.566 -2.578 12.630 1.00 15.00 C ATOM 207 O ASN A 24 6.186 -2.148 13.720 1.00 15.00 O ATOM 208 CB ASN A 24 7.968 -0.728 11.683 1.00 15.00 C ATOM 209 CG ASN A 24 6.888 -0.326 10.694 1.00 15.00 C ATOM 210 OD1 ASN A 24 6.437 -1.126 9.873 1.00 15.00 O ATOM 211 ND2 ASN A 24 6.464 0.926 10.771 1.00 15.00 N ATOM 0 H ASN A 24 8.068 -2.634 10.024 1.00 15.00 H new ATOM 0 HA ASN A 24 8.689 -2.371 12.834 1.00 15.00 H new ATOM 0 HB2 ASN A 24 7.866 -0.124 12.585 1.00 15.00 H new ATOM 0 HB3 ASN A 24 8.944 -0.499 11.255 1.00 15.00 H new ATOM 0 HD21 ASN A 24 5.738 1.259 10.136 1.00 15.00 H new ATOM 0 HD22 ASN A 24 6.863 1.558 11.465 1.00 15.00 H new ATOM 218 N GLY A 25 5.824 -3.363 11.859 1.00 15.00 N ATOM 219 CA GLY A 25 4.519 -3.796 12.285 1.00 15.00 C ATOM 220 C GLY A 25 3.402 -2.940 11.724 1.00 15.00 C ATOM 221 O GLY A 25 2.341 -2.806 12.337 1.00 15.00 O ATOM 0 H GLY A 25 6.110 -3.706 10.942 1.00 15.00 H new ATOM 0 HA2 GLY A 25 4.367 -4.831 11.978 1.00 15.00 H new ATOM 0 HA3 GLY A 25 4.473 -3.777 13.374 1.00 15.00 H new ATOM 225 N ARG A 26 3.633 -2.357 10.555 1.00 15.00 N ATOM 226 CA ARG A 26 2.636 -1.506 9.913 1.00 15.00 C ATOM 227 C ARG A 26 2.301 -2.007 8.513 1.00 15.00 C ATOM 228 O ARG A 26 3.180 -2.408 7.767 1.00 15.00 O ATOM 229 CB ARG A 26 3.145 -0.060 9.814 1.00 15.00 C ATOM 230 CG ARG A 26 3.143 0.709 11.128 1.00 15.00 C ATOM 231 CD ARG A 26 1.731 0.984 11.629 1.00 15.00 C ATOM 232 NE ARG A 26 1.151 -0.166 12.328 1.00 15.00 N ATOM 233 CZ ARG A 26 -0.157 -0.320 12.548 1.00 15.00 C ATOM 234 NH1 ARG A 26 -1.032 0.519 12.011 1.00 15.00 N1+ ATOM 235 NH2 ARG A 26 -0.600 -1.337 13.279 1.00 15.00 N ATOM 0 H ARG A 26 4.502 -2.457 10.031 1.00 15.00 H new ATOM 0 HA ARG A 26 1.737 -1.539 10.528 1.00 15.00 H new ATOM 0 HB2 ARG A 26 4.161 -0.074 9.419 1.00 15.00 H new ATOM 0 HB3 ARG A 26 2.530 0.478 9.093 1.00 15.00 H new ATOM 0 HG2 ARG A 26 3.690 0.141 11.881 1.00 15.00 H new ATOM 0 HG3 ARG A 26 3.671 1.654 10.996 1.00 15.00 H new ATOM 0 HD2 ARG A 26 1.748 1.843 12.300 1.00 15.00 H new ATOM 0 HD3 ARG A 26 1.095 1.251 10.785 1.00 15.00 H new ATOM 0 HE ARG A 26 1.783 -0.891 12.666 1.00 15.00 H new ATOM 0 HH11 ARG A 26 -0.708 1.288 11.425 1.00 15.00 H new ATOM 0 HH12 ARG A 26 -2.030 0.395 12.184 1.00 15.00 H new ATOM 0 HH21 ARG A 26 0.060 -2.006 13.676 1.00 15.00 H new ATOM 0 HH22 ARG A 26 -1.600 -1.449 13.443 1.00 15.00 H new ATOM 249 N PRO A 27 1.022 -1.932 8.125 1.00 15.00 N ATOM 250 CA PRO A 27 0.592 -2.269 6.772 1.00 15.00 C ATOM 251 C PRO A 27 0.666 -1.078 5.833 1.00 15.00 C ATOM 252 O PRO A 27 -0.014 -0.067 6.000 1.00 15.00 O ATOM 253 CB PRO A 27 -0.888 -2.620 6.967 1.00 15.00 C ATOM 254 CG PRO A 27 -1.302 -1.741 8.098 1.00 15.00 C ATOM 255 CD PRO A 27 -0.117 -1.723 9.016 1.00 15.00 C ATOM 0 HA PRO A 27 1.212 -3.053 6.337 1.00 15.00 H new ATOM 0 HB2 PRO A 27 -1.471 -2.420 6.068 1.00 15.00 H new ATOM 0 HB3 PRO A 27 -1.023 -3.675 7.207 1.00 15.00 H new ATOM 0 HG2 PRO A 27 -1.550 -0.738 7.750 1.00 15.00 H new ATOM 0 HG3 PRO A 27 -2.187 -2.132 8.600 1.00 15.00 H new ATOM 0 HD2 PRO A 27 -0.039 -0.775 9.549 1.00 15.00 H new ATOM 0 HD3 PRO A 27 -0.184 -2.508 9.770 1.00 15.00 H new ATOM 263 N PHE A 28 1.562 -1.209 4.881 1.00 15.00 N ATOM 264 CA PHE A 28 1.717 -0.237 3.831 1.00 15.00 C ATOM 265 C PHE A 28 1.005 -0.752 2.593 1.00 15.00 C ATOM 266 O PHE A 28 1.251 -1.873 2.139 1.00 15.00 O ATOM 267 CB PHE A 28 3.213 0.059 3.566 1.00 15.00 C ATOM 268 CG PHE A 28 4.076 -1.139 3.216 1.00 15.00 C ATOM 269 CD1 PHE A 28 4.151 -2.238 4.057 1.00 15.00 C ATOM 270 CD2 PHE A 28 4.822 -1.159 2.045 1.00 15.00 C ATOM 271 CE1 PHE A 28 4.944 -3.327 3.742 1.00 15.00 C ATOM 272 CE2 PHE A 28 5.618 -2.246 1.728 1.00 15.00 C ATOM 273 CZ PHE A 28 5.676 -3.330 2.576 1.00 15.00 C ATOM 0 H PHE A 28 2.205 -1.998 4.816 1.00 15.00 H new ATOM 0 HA PHE A 28 1.268 0.711 4.127 1.00 15.00 H new ATOM 0 HB2 PHE A 28 3.282 0.781 2.752 1.00 15.00 H new ATOM 0 HB3 PHE A 28 3.631 0.536 4.452 1.00 15.00 H new ATOM 0 HD1 PHE A 28 3.581 -2.244 4.974 1.00 15.00 H new ATOM 0 HD2 PHE A 28 4.781 -0.315 1.372 1.00 15.00 H new ATOM 0 HE1 PHE A 28 4.989 -4.174 4.410 1.00 15.00 H new ATOM 0 HE2 PHE A 28 6.194 -2.244 0.815 1.00 15.00 H new ATOM 0 HZ PHE A 28 6.294 -4.180 2.327 1.00 15.00 H new ATOM 283 N PHE A 29 0.099 0.055 2.072 1.00 15.00 N ATOM 284 CA PHE A 29 -0.725 -0.351 0.957 1.00 15.00 C ATOM 285 C PHE A 29 -0.034 0.011 -0.335 1.00 15.00 C ATOM 286 O PHE A 29 0.169 1.189 -0.650 1.00 15.00 O ATOM 287 CB PHE A 29 -2.109 0.303 1.015 1.00 15.00 C ATOM 288 CG PHE A 29 -2.891 -0.020 2.259 1.00 15.00 C ATOM 289 CD1 PHE A 29 -2.499 0.469 3.495 1.00 15.00 C ATOM 290 CD2 PHE A 29 -4.020 -0.816 2.187 1.00 15.00 C ATOM 291 CE1 PHE A 29 -3.218 0.165 4.634 1.00 15.00 C ATOM 292 CE2 PHE A 29 -4.742 -1.120 3.323 1.00 15.00 C ATOM 293 CZ PHE A 29 -4.340 -0.631 4.547 1.00 15.00 C ATOM 0 H PHE A 29 -0.083 1.001 2.408 1.00 15.00 H new ATOM 0 HA PHE A 29 -0.867 -1.430 1.010 1.00 15.00 H new ATOM 0 HB2 PHE A 29 -1.991 1.384 0.944 1.00 15.00 H new ATOM 0 HB3 PHE A 29 -2.685 -0.013 0.145 1.00 15.00 H new ATOM 0 HD1 PHE A 29 -1.622 1.095 3.568 1.00 15.00 H new ATOM 0 HD2 PHE A 29 -4.340 -1.204 1.231 1.00 15.00 H new ATOM 0 HE1 PHE A 29 -2.902 0.550 5.592 1.00 15.00 H new ATOM 0 HE2 PHE A 29 -5.623 -1.741 3.253 1.00 15.00 H new ATOM 0 HZ PHE A 29 -4.903 -0.871 5.437 1.00 15.00 H new ATOM 303 N ILE A 30 0.359 -1.012 -1.061 1.00 15.00 N ATOM 304 CA ILE A 30 1.073 -0.819 -2.296 1.00 15.00 C ATOM 305 C ILE A 30 0.127 -0.872 -3.468 1.00 15.00 C ATOM 306 O ILE A 30 -0.686 -1.787 -3.588 1.00 15.00 O ATOM 307 CB ILE A 30 2.164 -1.879 -2.520 1.00 15.00 C ATOM 308 CG1 ILE A 30 2.992 -2.068 -1.264 1.00 15.00 C ATOM 309 CG2 ILE A 30 3.065 -1.447 -3.671 1.00 15.00 C ATOM 310 CD1 ILE A 30 3.912 -3.269 -1.310 1.00 15.00 C ATOM 0 H ILE A 30 0.194 -1.988 -0.813 1.00 15.00 H new ATOM 0 HA ILE A 30 1.545 0.160 -2.221 1.00 15.00 H new ATOM 0 HB ILE A 30 1.686 -2.827 -2.765 1.00 15.00 H new ATOM 0 HG12 ILE A 30 3.589 -1.172 -1.096 1.00 15.00 H new ATOM 0 HG13 ILE A 30 2.322 -2.169 -0.411 1.00 15.00 H new ATOM 0 HG21 ILE A 30 3.838 -2.199 -3.830 1.00 15.00 H new ATOM 0 HG22 ILE A 30 2.470 -1.341 -4.578 1.00 15.00 H new ATOM 0 HG23 ILE A 30 3.531 -0.492 -3.429 1.00 15.00 H new ATOM 0 HD11 ILE A 30 4.470 -3.336 -0.376 1.00 15.00 H new ATOM 0 HD12 ILE A 30 3.321 -4.175 -1.446 1.00 15.00 H new ATOM 0 HD13 ILE A 30 4.608 -3.162 -2.142 1.00 15.00 H new ATOM 322 N ASP A 31 0.252 0.101 -4.324 1.00 15.00 N ATOM 323 CA ASP A 31 -0.465 0.109 -5.580 1.00 15.00 C ATOM 324 C ASP A 31 0.388 -0.571 -6.633 1.00 15.00 C ATOM 325 O ASP A 31 1.397 -0.030 -7.081 1.00 15.00 O ATOM 326 CB ASP A 31 -0.824 1.532 -6.014 1.00 15.00 C ATOM 327 CG ASP A 31 -1.298 1.590 -7.452 1.00 15.00 C ATOM 328 OD1 ASP A 31 -2.078 0.709 -7.865 1.00 15.00 O1- ATOM 329 OD2 ASP A 31 -0.862 2.498 -8.187 1.00 15.00 O ATOM 0 H ASP A 31 0.851 0.913 -4.177 1.00 15.00 H new ATOM 0 HA ASP A 31 -1.403 -0.433 -5.455 1.00 15.00 H new ATOM 0 HB2 ASP A 31 -1.603 1.924 -5.360 1.00 15.00 H new ATOM 0 HB3 ASP A 31 0.046 2.177 -5.894 1.00 15.00 H new ATOM 334 N HIS A 32 0.001 -1.784 -6.978 1.00 15.00 N ATOM 335 CA HIS A 32 0.751 -2.600 -7.916 1.00 15.00 C ATOM 336 C HIS A 32 0.302 -2.304 -9.344 1.00 15.00 C ATOM 337 O HIS A 32 0.794 -2.897 -10.304 1.00 15.00 O ATOM 338 CB HIS A 32 0.568 -4.092 -7.571 1.00 15.00 C ATOM 339 CG HIS A 32 1.141 -4.481 -6.227 1.00 15.00 C ATOM 340 ND1 HIS A 32 1.770 -5.684 -5.969 1.00 15.00 N ATOM 341 CD2 HIS A 32 1.161 -3.811 -5.049 1.00 15.00 C ATOM 342 CE1 HIS A 32 2.140 -5.721 -4.694 1.00 15.00 C ATOM 343 NE2 HIS A 32 1.780 -4.601 -4.124 1.00 15.00 N ATOM 0 H HIS A 32 -0.841 -2.232 -6.617 1.00 15.00 H new ATOM 0 HA HIS A 32 1.811 -2.359 -7.841 1.00 15.00 H new ATOM 0 HB2 HIS A 32 -0.495 -4.331 -7.585 1.00 15.00 H new ATOM 0 HB3 HIS A 32 1.041 -4.695 -8.346 1.00 15.00 H new ATOM 0 HD1 HIS A 32 1.926 -6.427 -6.651 1.00 15.00 H new ATOM 0 HD2 HIS A 32 0.758 -2.825 -4.873 1.00 15.00 H new ATOM 0 HE1 HIS A 32 2.652 -6.539 -4.209 1.00 15.00 H new ATOM 352 N ASN A 33 -0.625 -1.358 -9.472 1.00 15.00 N ATOM 353 CA ASN A 33 -1.136 -0.952 -10.774 1.00 15.00 C ATOM 354 C ASN A 33 -0.286 0.175 -11.348 1.00 15.00 C ATOM 355 O ASN A 33 0.409 0.000 -12.347 1.00 15.00 O ATOM 356 CB ASN A 33 -2.588 -0.466 -10.673 1.00 15.00 C ATOM 357 CG ASN A 33 -3.515 -1.453 -9.993 1.00 15.00 C ATOM 358 OD1 ASN A 33 -4.073 -2.344 -10.634 1.00 15.00 O ATOM 359 ND2 ASN A 33 -3.705 -1.287 -8.696 1.00 15.00 N ATOM 0 H ASN A 33 -1.038 -0.858 -8.685 1.00 15.00 H new ATOM 0 HA ASN A 33 -1.094 -1.823 -11.427 1.00 15.00 H new ATOM 0 HB2 ASN A 33 -2.609 0.476 -10.125 1.00 15.00 H new ATOM 0 HB3 ASN A 33 -2.963 -0.260 -11.675 1.00 15.00 H new ATOM 0 HD21 ASN A 33 -4.334 -1.910 -8.189 1.00 15.00 H new ATOM 0 HD22 ASN A 33 -3.223 -0.536 -8.202 1.00 15.00 H new ATOM 366 N THR A 34 -0.333 1.325 -10.688 1.00 15.00 N ATOM 367 CA THR A 34 0.320 2.529 -11.181 1.00 15.00 C ATOM 368 C THR A 34 1.632 2.783 -10.440 1.00 15.00 C ATOM 369 O THR A 34 2.358 3.729 -10.749 1.00 15.00 O ATOM 370 CB THR A 34 -0.607 3.744 -11.000 1.00 15.00 C ATOM 371 OG1 THR A 34 -1.975 3.308 -11.026 1.00 15.00 O ATOM 372 CG2 THR A 34 -0.377 4.773 -12.097 1.00 15.00 C ATOM 0 H THR A 34 -0.822 1.449 -9.801 1.00 15.00 H new ATOM 0 HA THR A 34 0.536 2.384 -12.239 1.00 15.00 H new ATOM 0 HB THR A 34 -0.384 4.211 -10.041 1.00 15.00 H new ATOM 0 HG1 THR A 34 -2.567 4.080 -10.909 1.00 15.00 H new ATOM 0 HG21 THR A 34 -1.044 5.621 -11.946 1.00 15.00 H new ATOM 0 HG22 THR A 34 0.658 5.115 -12.064 1.00 15.00 H new ATOM 0 HG23 THR A 34 -0.579 4.321 -13.068 1.00 15.00 H new ATOM 380 N LYS A 35 1.925 1.911 -9.476 1.00 15.00 N ATOM 381 CA LYS A 35 3.108 2.032 -8.626 1.00 15.00 C ATOM 382 C LYS A 35 3.004 3.266 -7.735 1.00 15.00 C ATOM 383 O LYS A 35 3.458 4.357 -8.087 1.00 15.00 O ATOM 384 CB LYS A 35 4.417 2.049 -9.435 1.00 15.00 C ATOM 385 CG LYS A 35 4.780 0.711 -10.073 1.00 15.00 C ATOM 386 CD LYS A 35 3.901 0.367 -11.270 1.00 15.00 C ATOM 387 CE LYS A 35 4.145 1.312 -12.439 1.00 15.00 C ATOM 388 NZ LYS A 35 5.547 1.247 -12.928 1.00 15.00 N1+ ATOM 0 H LYS A 35 1.347 1.098 -9.262 1.00 15.00 H new ATOM 0 HA LYS A 35 3.140 1.144 -7.995 1.00 15.00 H new ATOM 0 HB2 LYS A 35 4.336 2.802 -10.219 1.00 15.00 H new ATOM 0 HB3 LYS A 35 5.231 2.358 -8.780 1.00 15.00 H new ATOM 0 HG2 LYS A 35 5.823 0.736 -10.390 1.00 15.00 H new ATOM 0 HG3 LYS A 35 4.693 -0.078 -9.326 1.00 15.00 H new ATOM 0 HD2 LYS A 35 4.098 -0.658 -11.584 1.00 15.00 H new ATOM 0 HD3 LYS A 35 2.852 0.414 -10.977 1.00 15.00 H new ATOM 0 HE2 LYS A 35 3.465 1.063 -13.254 1.00 15.00 H new ATOM 0 HE3 LYS A 35 3.915 2.333 -12.133 1.00 15.00 H new ATOM 0 HZ1 LYS A 35 5.607 1.684 -13.870 1.00 15.00 H new ATOM 0 HZ2 LYS A 35 6.169 1.758 -12.269 1.00 15.00 H new ATOM 0 HZ3 LYS A 35 5.848 0.253 -12.988 1.00 15.00 H new ATOM 402 N THR A 36 2.345 3.081 -6.603 1.00 15.00 N ATOM 403 CA THR A 36 2.111 4.145 -5.639 1.00 15.00 C ATOM 404 C THR A 36 2.135 3.549 -4.240 1.00 15.00 C ATOM 405 O THR A 36 1.832 2.375 -4.069 1.00 15.00 O ATOM 406 CB THR A 36 0.750 4.832 -5.862 1.00 15.00 C ATOM 407 OG1 THR A 36 0.386 4.779 -7.253 1.00 15.00 O ATOM 408 CG2 THR A 36 0.797 6.283 -5.408 1.00 15.00 C ATOM 0 H THR A 36 1.954 2.181 -6.324 1.00 15.00 H new ATOM 0 HA THR A 36 2.893 4.894 -5.763 1.00 15.00 H new ATOM 0 HB THR A 36 0.004 4.300 -5.271 1.00 15.00 H new ATOM 0 HG1 THR A 36 -0.029 3.913 -7.450 1.00 15.00 H new ATOM 0 HG21 THR A 36 -0.175 6.748 -5.575 1.00 15.00 H new ATOM 0 HG22 THR A 36 1.042 6.324 -4.347 1.00 15.00 H new ATOM 0 HG23 THR A 36 1.558 6.818 -5.977 1.00 15.00 H new ATOM 416 N THR A 37 2.534 4.316 -3.249 1.00 15.00 N ATOM 417 CA THR A 37 2.609 3.794 -1.894 1.00 15.00 C ATOM 418 C THR A 37 1.957 4.733 -0.881 1.00 15.00 C ATOM 419 O THR A 37 2.204 5.940 -0.881 1.00 15.00 O ATOM 420 CB THR A 37 4.065 3.511 -1.493 1.00 15.00 C ATOM 421 OG1 THR A 37 4.902 4.632 -1.808 1.00 15.00 O ATOM 422 CG2 THR A 37 4.586 2.269 -2.200 1.00 15.00 C ATOM 0 H THR A 37 2.810 5.293 -3.349 1.00 15.00 H new ATOM 0 HA THR A 37 2.052 2.857 -1.885 1.00 15.00 H new ATOM 0 HB THR A 37 4.089 3.341 -0.417 1.00 15.00 H new ATOM 0 HG1 THR A 37 5.761 4.539 -1.346 1.00 15.00 H new ATOM 0 HG21 THR A 37 5.618 2.087 -1.902 1.00 15.00 H new ATOM 0 HG22 THR A 37 3.973 1.410 -1.927 1.00 15.00 H new ATOM 0 HG23 THR A 37 4.541 2.419 -3.279 1.00 15.00 H new ATOM 430 N THR A 38 1.108 4.167 -0.032 1.00 15.00 N ATOM 431 CA THR A 38 0.397 4.937 0.975 1.00 15.00 C ATOM 432 C THR A 38 0.117 4.061 2.201 1.00 15.00 C ATOM 433 O THR A 38 0.006 2.846 2.074 1.00 15.00 O ATOM 434 CB THR A 38 -0.924 5.494 0.409 1.00 15.00 C ATOM 435 OG1 THR A 38 -1.556 6.339 1.375 1.00 15.00 O ATOM 436 CG2 THR A 38 -1.866 4.370 0.000 1.00 15.00 C ATOM 0 H THR A 38 0.896 3.169 -0.023 1.00 15.00 H new ATOM 0 HA THR A 38 1.023 5.779 1.271 1.00 15.00 H new ATOM 0 HB THR A 38 -0.690 6.079 -0.480 1.00 15.00 H new ATOM 0 HG1 THR A 38 -2.415 6.653 1.023 1.00 15.00 H new ATOM 0 HG21 THR A 38 -2.789 4.794 -0.395 1.00 15.00 H new ATOM 0 HG22 THR A 38 -1.391 3.758 -0.766 1.00 15.00 H new ATOM 0 HG23 THR A 38 -2.094 3.752 0.868 1.00 15.00 H new ATOM 444 N TRP A 39 0.049 4.664 3.386 1.00 15.00 N ATOM 445 CA TRP A 39 -0.217 3.898 4.606 1.00 15.00 C ATOM 446 C TRP A 39 -1.705 3.796 4.857 1.00 15.00 C ATOM 447 O TRP A 39 -2.145 3.054 5.736 1.00 15.00 O ATOM 448 CB TRP A 39 0.402 4.554 5.836 1.00 15.00 C ATOM 449 CG TRP A 39 1.859 4.819 5.728 1.00 15.00 C ATOM 450 CD1 TRP A 39 2.438 5.994 5.366 1.00 15.00 C ATOM 451 CD2 TRP A 39 2.918 3.903 6.005 1.00 15.00 C ATOM 452 NE1 TRP A 39 3.809 5.869 5.401 1.00 15.00 N ATOM 453 CE2 TRP A 39 4.126 4.588 5.791 1.00 15.00 C ATOM 454 CE3 TRP A 39 2.957 2.568 6.413 1.00 15.00 C ATOM 455 CZ2 TRP A 39 5.366 3.980 5.977 1.00 15.00 C ATOM 456 CZ3 TRP A 39 4.184 1.966 6.598 1.00 15.00 C ATOM 457 CH2 TRP A 39 5.372 2.669 6.382 1.00 15.00 C ATOM 0 H TRP A 39 0.172 5.666 3.529 1.00 15.00 H new ATOM 0 HA TRP A 39 0.224 2.913 4.451 1.00 15.00 H new ATOM 0 HB2 TRP A 39 -0.112 5.496 6.027 1.00 15.00 H new ATOM 0 HB3 TRP A 39 0.226 3.914 6.700 1.00 15.00 H new ATOM 0 HD1 TRP A 39 1.903 6.891 5.092 1.00 15.00 H new ATOM 0 HE1 TRP A 39 4.479 6.604 5.175 1.00 15.00 H new ATOM 0 HE3 TRP A 39 2.043 2.017 6.581 1.00 15.00 H new ATOM 0 HZ2 TRP A 39 6.286 4.520 5.809 1.00 15.00 H new ATOM 0 HZ3 TRP A 39 4.227 0.934 6.915 1.00 15.00 H new ATOM 0 HH2 TRP A 39 6.317 2.169 6.537 1.00 15.00 H new ATOM 468 N GLU A 40 -2.472 4.572 4.119 1.00 15.00 N ATOM 469 CA GLU A 40 -3.877 4.705 4.413 1.00 15.00 C ATOM 470 C GLU A 40 -4.734 3.872 3.469 1.00 15.00 C ATOM 471 O GLU A 40 -4.315 3.518 2.365 1.00 15.00 O ATOM 472 CB GLU A 40 -4.270 6.191 4.440 1.00 15.00 C ATOM 473 CG GLU A 40 -3.966 6.997 3.180 1.00 15.00 C ATOM 474 CD GLU A 40 -4.757 6.587 1.951 1.00 15.00 C ATOM 475 OE1 GLU A 40 -6.000 6.591 2.004 1.00 15.00 O ATOM 476 OE2 GLU A 40 -4.128 6.299 0.911 1.00 15.00 O1- ATOM 0 H GLU A 40 -2.147 5.114 3.319 1.00 15.00 H new ATOM 0 HA GLU A 40 -4.070 4.301 5.407 1.00 15.00 H new ATOM 0 HB2 GLU A 40 -5.340 6.258 4.638 1.00 15.00 H new ATOM 0 HB3 GLU A 40 -3.760 6.664 5.279 1.00 15.00 H new ATOM 0 HG2 GLU A 40 -4.160 8.050 3.384 1.00 15.00 H new ATOM 0 HG3 GLU A 40 -2.903 6.907 2.956 1.00 15.00 H new ATOM 483 N ASP A 41 -5.939 3.574 3.923 1.00 15.00 N ATOM 484 CA ASP A 41 -6.817 2.636 3.239 1.00 15.00 C ATOM 485 C ASP A 41 -7.606 3.324 2.134 1.00 15.00 C ATOM 486 O ASP A 41 -8.293 4.314 2.379 1.00 15.00 O ATOM 487 CB ASP A 41 -7.809 2.007 4.223 1.00 15.00 C ATOM 488 CG ASP A 41 -7.170 1.161 5.304 1.00 15.00 C ATOM 489 OD1 ASP A 41 -6.471 1.714 6.173 1.00 15.00 O1- ATOM 490 OD2 ASP A 41 -7.404 -0.067 5.301 1.00 15.00 O ATOM 0 H ASP A 41 -6.337 3.973 4.773 1.00 15.00 H new ATOM 0 HA ASP A 41 -6.183 1.863 2.804 1.00 15.00 H new ATOM 0 HB2 ASP A 41 -8.386 2.802 4.695 1.00 15.00 H new ATOM 0 HB3 ASP A 41 -8.513 1.390 3.665 1.00 15.00 H new ATOM 495 N PRO A 42 -7.561 2.775 0.906 1.00 15.00 N ATOM 496 CA PRO A 42 -8.329 3.302 -0.233 1.00 15.00 C ATOM 497 C PRO A 42 -9.840 3.238 -0.006 1.00 15.00 C ATOM 498 O PRO A 42 -10.615 3.779 -0.787 1.00 15.00 O ATOM 499 CB PRO A 42 -7.920 2.397 -1.405 1.00 15.00 C ATOM 500 CG PRO A 42 -7.367 1.167 -0.769 1.00 15.00 C ATOM 501 CD PRO A 42 -6.744 1.611 0.525 1.00 15.00 C ATOM 0 HA PRO A 42 -8.116 4.357 -0.403 1.00 15.00 H new ATOM 0 HB2 PRO A 42 -8.775 2.163 -2.040 1.00 15.00 H new ATOM 0 HB3 PRO A 42 -7.177 2.882 -2.038 1.00 15.00 H new ATOM 0 HG2 PRO A 42 -8.153 0.433 -0.591 1.00 15.00 H new ATOM 0 HG3 PRO A 42 -6.628 0.693 -1.415 1.00 15.00 H new ATOM 0 HD2 PRO A 42 -6.782 0.827 1.281 1.00 15.00 H new ATOM 0 HD3 PRO A 42 -5.695 1.879 0.397 1.00 15.00 H new ATOM 509 N ARG A 43 -10.249 2.555 1.054 1.00 15.00 N ATOM 510 CA ARG A 43 -11.658 2.485 1.419 1.00 15.00 C ATOM 511 C ARG A 43 -12.093 3.770 2.118 1.00 15.00 C ATOM 512 O ARG A 43 -13.283 4.067 2.208 1.00 15.00 O ATOM 513 CB ARG A 43 -11.927 1.271 2.315 1.00 15.00 C ATOM 514 CG ARG A 43 -10.959 1.148 3.481 1.00 15.00 C ATOM 515 CD ARG A 43 -11.275 -0.056 4.350 1.00 15.00 C ATOM 516 NE ARG A 43 -10.190 -0.363 5.283 1.00 15.00 N ATOM 517 CZ ARG A 43 -10.357 -0.982 6.451 1.00 15.00 C ATOM 518 NH1 ARG A 43 -11.570 -1.319 6.871 1.00 15.00 N1+ ATOM 519 NH2 ARG A 43 -9.307 -1.266 7.207 1.00 15.00 N ATOM 0 H ARG A 43 -9.626 2.041 1.677 1.00 15.00 H new ATOM 0 HA ARG A 43 -12.242 2.372 0.506 1.00 15.00 H new ATOM 0 HB2 ARG A 43 -12.944 1.335 2.703 1.00 15.00 H new ATOM 0 HB3 ARG A 43 -11.872 0.365 1.711 1.00 15.00 H new ATOM 0 HG2 ARG A 43 -9.941 1.065 3.101 1.00 15.00 H new ATOM 0 HG3 ARG A 43 -11.001 2.054 4.086 1.00 15.00 H new ATOM 0 HD2 ARG A 43 -12.191 0.132 4.910 1.00 15.00 H new ATOM 0 HD3 ARG A 43 -11.462 -0.922 3.715 1.00 15.00 H new ATOM 0 HE ARG A 43 -9.244 -0.085 5.022 1.00 15.00 H new ATOM 0 HH11 ARG A 43 -12.386 -1.104 6.298 1.00 15.00 H new ATOM 0 HH12 ARG A 43 -11.686 -1.793 7.767 1.00 15.00 H new ATOM 0 HH21 ARG A 43 -8.370 -1.011 6.895 1.00 15.00 H new ATOM 0 HH22 ARG A 43 -9.436 -1.740 8.101 1.00 15.00 H new ATOM 533 N LEU A 44 -11.119 4.519 2.629 1.00 15.00 N ATOM 534 CA LEU A 44 -11.394 5.786 3.296 1.00 15.00 C ATOM 535 C LEU A 44 -11.601 6.900 2.286 1.00 15.00 C ATOM 536 O LEU A 44 -12.009 8.011 2.626 1.00 15.00 O ATOM 537 CB LEU A 44 -10.260 6.146 4.260 1.00 15.00 C ATOM 538 CG LEU A 44 -9.987 5.113 5.356 1.00 15.00 C ATOM 539 CD1 LEU A 44 -8.777 5.517 6.180 1.00 15.00 C ATOM 540 CD2 LEU A 44 -11.203 4.945 6.251 1.00 15.00 C ATOM 0 H LEU A 44 -10.131 4.269 2.593 1.00 15.00 H new ATOM 0 HA LEU A 44 -12.314 5.670 3.869 1.00 15.00 H new ATOM 0 HB2 LEU A 44 -9.346 6.291 3.684 1.00 15.00 H new ATOM 0 HB3 LEU A 44 -10.494 7.100 4.732 1.00 15.00 H new ATOM 0 HG LEU A 44 -9.777 4.157 4.877 1.00 15.00 H new ATOM 0 HD11 LEU A 44 -8.598 4.771 6.954 1.00 15.00 H new ATOM 0 HD12 LEU A 44 -7.902 5.585 5.533 1.00 15.00 H new ATOM 0 HD13 LEU A 44 -8.961 6.486 6.645 1.00 15.00 H new ATOM 0 HD21 LEU A 44 -10.987 4.206 7.023 1.00 15.00 H new ATOM 0 HD22 LEU A 44 -11.445 5.899 6.719 1.00 15.00 H new ATOM 0 HD23 LEU A 44 -12.051 4.609 5.654 1.00 15.00 H new ATOM 552 N LYS A 45 -11.308 6.584 1.049 1.00 15.00 N ATOM 553 CA LYS A 45 -11.374 7.552 -0.032 1.00 15.00 C ATOM 554 C LYS A 45 -12.220 7.018 -1.187 1.00 15.00 C ATOM 555 O LYS A 45 -11.652 6.568 -2.199 1.00 15.00 O ATOM 556 CB LYS A 45 -9.958 7.923 -0.499 1.00 15.00 C ATOM 557 CG LYS A 45 -9.034 6.739 -0.723 1.00 15.00 C ATOM 558 CD LYS A 45 -7.607 7.194 -0.980 1.00 15.00 C ATOM 559 CE LYS A 45 -6.705 6.024 -1.332 1.00 15.00 C ATOM 560 NZ LYS A 45 -5.279 6.422 -1.395 1.00 15.00 N1+ ATOM 0 H LYS A 45 -11.017 5.651 0.757 1.00 15.00 H new ATOM 0 HA LYS A 45 -11.857 8.457 0.337 1.00 15.00 H new ATOM 0 HB2 LYS A 45 -10.033 8.489 -1.427 1.00 15.00 H new ATOM 0 HB3 LYS A 45 -9.507 8.584 0.242 1.00 15.00 H new ATOM 0 HG2 LYS A 45 -9.058 6.086 0.149 1.00 15.00 H new ATOM 0 HG3 LYS A 45 -9.389 6.153 -1.570 1.00 15.00 H new ATOM 0 HD2 LYS A 45 -7.596 7.920 -1.793 1.00 15.00 H new ATOM 0 HD3 LYS A 45 -7.220 7.700 -0.095 1.00 15.00 H new ATOM 0 HE2 LYS A 45 -6.829 5.235 -0.590 1.00 15.00 H new ATOM 0 HE3 LYS A 45 -7.008 5.609 -2.293 1.00 15.00 H new ATOM 0 HZ1 LYS A 45 -4.767 5.779 -2.033 1.00 15.00 H new ATOM 0 HZ2 LYS A 45 -5.206 7.396 -1.753 1.00 15.00 H new ATOM 0 HZ3 LYS A 45 -4.862 6.371 -0.444 1.00 15.00 H new TER 574 LYS A 45 ATOM 575 N GLN B 112 8.554 10.062 5.772 1.00 15.00 N ATOM 576 CA GLN B 112 7.660 8.887 5.826 1.00 15.00 C ATOM 577 C GLN B 112 7.204 8.506 4.425 1.00 15.00 C ATOM 578 O GLN B 112 6.319 9.141 3.848 1.00 15.00 O ATOM 579 CB GLN B 112 6.452 9.163 6.727 1.00 15.00 C ATOM 580 CG GLN B 112 6.826 9.417 8.182 1.00 15.00 C ATOM 581 CD GLN B 112 5.619 9.620 9.080 1.00 15.00 C ATOM 582 OE1 GLN B 112 5.643 9.262 10.259 1.00 15.00 O ATOM 583 NE2 GLN B 112 4.566 10.219 8.545 1.00 15.00 N ATOM 0 HA GLN B 112 8.216 8.052 6.251 1.00 15.00 H new ATOM 0 HB2 GLN B 112 5.912 10.028 6.342 1.00 15.00 H new ATOM 0 HB3 GLN B 112 5.770 8.314 6.678 1.00 15.00 H new ATOM 0 HG2 GLN B 112 7.410 8.575 8.553 1.00 15.00 H new ATOM 0 HG3 GLN B 112 7.466 10.298 8.238 1.00 15.00 H new ATOM 0 HE21 GLN B 112 4.583 10.501 7.565 1.00 15.00 H new ATOM 0 HE22 GLN B 112 3.738 10.398 9.113 1.00 15.00 H new ATOM 592 N ILE B 113 7.847 7.492 3.866 1.00 15.00 N ATOM 593 CA ILE B 113 7.546 7.026 2.521 1.00 15.00 C ATOM 594 C ILE B 113 7.425 5.503 2.512 1.00 15.00 C ATOM 595 O ILE B 113 8.401 4.803 2.795 1.00 15.00 O ATOM 596 CB ILE B 113 8.640 7.454 1.513 1.00 15.00 C ATOM 597 CG1 ILE B 113 8.776 8.981 1.480 1.00 15.00 C ATOM 598 CG2 ILE B 113 8.326 6.916 0.121 1.00 15.00 C ATOM 599 CD1 ILE B 113 9.909 9.475 0.605 1.00 15.00 C ATOM 0 H ILE B 113 8.590 6.970 4.331 1.00 15.00 H new ATOM 0 HA ILE B 113 6.602 7.479 2.218 1.00 15.00 H new ATOM 0 HB ILE B 113 9.590 7.031 1.839 1.00 15.00 H new ATOM 0 HG12 ILE B 113 7.840 9.412 1.124 1.00 15.00 H new ATOM 0 HG13 ILE B 113 8.929 9.345 2.496 1.00 15.00 H new ATOM 0 HG21 ILE B 113 9.106 7.227 -0.574 1.00 15.00 H new ATOM 0 HG22 ILE B 113 8.282 5.827 0.153 1.00 15.00 H new ATOM 0 HG23 ILE B 113 7.365 7.308 -0.213 1.00 15.00 H new ATOM 0 HD11 ILE B 113 9.942 10.564 0.632 1.00 15.00 H new ATOM 0 HD12 ILE B 113 10.854 9.074 0.972 1.00 15.00 H new ATOM 0 HD13 ILE B 113 9.748 9.143 -0.421 1.00 15.00 H new ATOM 611 N PRO B 114 6.224 4.971 2.227 1.00 15.00 N ATOM 612 CA PRO B 114 6.005 3.524 2.134 1.00 15.00 C ATOM 613 C PRO B 114 6.809 2.889 0.996 1.00 15.00 C ATOM 614 O PRO B 114 6.761 3.363 -0.140 1.00 15.00 O ATOM 615 CB PRO B 114 4.505 3.390 1.848 1.00 15.00 C ATOM 616 CG PRO B 114 3.909 4.708 2.206 1.00 15.00 C ATOM 617 CD PRO B 114 4.986 5.731 1.992 1.00 15.00 C ATOM 0 HA PRO B 114 6.324 3.015 3.044 1.00 15.00 H new ATOM 0 HB2 PRO B 114 4.326 3.151 0.800 1.00 15.00 H new ATOM 0 HB3 PRO B 114 4.064 2.587 2.438 1.00 15.00 H new ATOM 0 HG2 PRO B 114 3.040 4.923 1.584 1.00 15.00 H new ATOM 0 HG3 PRO B 114 3.569 4.712 3.242 1.00 15.00 H new ATOM 0 HD2 PRO B 114 4.953 6.145 0.984 1.00 15.00 H new ATOM 0 HD3 PRO B 114 4.890 6.568 2.684 1.00 15.00 H new ATOM 625 N PRO B 115 7.588 1.837 1.297 1.00 15.00 N ATOM 626 CA PRO B 115 8.292 1.044 0.277 1.00 15.00 C ATOM 627 C PRO B 115 7.343 0.381 -0.725 1.00 15.00 C ATOM 628 O PRO B 115 6.349 -0.220 -0.334 1.00 15.00 O ATOM 629 CB PRO B 115 8.993 -0.047 1.094 1.00 15.00 C ATOM 630 CG PRO B 115 9.096 0.499 2.471 1.00 15.00 C ATOM 631 CD PRO B 115 7.882 1.360 2.662 1.00 15.00 C ATOM 0 HA PRO B 115 8.957 1.672 -0.316 1.00 15.00 H new ATOM 0 HB2 PRO B 115 8.423 -0.976 1.081 1.00 15.00 H new ATOM 0 HB3 PRO B 115 9.978 -0.272 0.686 1.00 15.00 H new ATOM 0 HG2 PRO B 115 9.126 -0.303 3.208 1.00 15.00 H new ATOM 0 HG3 PRO B 115 10.010 1.080 2.594 1.00 15.00 H new ATOM 0 HD2 PRO B 115 7.049 0.794 3.079 1.00 15.00 H new ATOM 0 HD3 PRO B 115 8.078 2.187 3.344 1.00 15.00 H new ATOM 639 N PRO B 116 7.612 0.522 -2.036 1.00 15.00 N ATOM 640 CA PRO B 116 6.992 -0.213 -3.075 1.00 15.00 C ATOM 641 C PRO B 116 6.957 -1.671 -2.882 1.00 15.00 C ATOM 642 O PRO B 116 7.457 -2.299 -1.948 1.00 15.00 O ATOM 643 CB PRO B 116 7.860 0.064 -4.327 1.00 15.00 C ATOM 644 CG PRO B 116 9.028 0.753 -3.785 1.00 15.00 C ATOM 645 CD PRO B 116 8.437 1.497 -2.662 1.00 15.00 C ATOM 0 HA PRO B 116 5.950 0.100 -3.135 1.00 15.00 H new ATOM 0 HB2 PRO B 116 8.138 -0.859 -4.835 1.00 15.00 H new ATOM 0 HB3 PRO B 116 7.331 0.681 -5.054 1.00 15.00 H new ATOM 0 HG2 PRO B 116 9.798 0.056 -3.455 1.00 15.00 H new ATOM 0 HG3 PRO B 116 9.490 1.415 -4.517 1.00 15.00 H new ATOM 0 HD2 PRO B 116 9.200 1.877 -1.983 1.00 15.00 H new ATOM 0 HD3 PRO B 116 7.859 2.355 -3.005 1.00 15.00 H new ATOM 653 N TYR B 117 6.396 -2.134 -3.891 1.00 15.00 N ATOM 654 CA TYR B 117 6.144 -3.548 -4.103 1.00 15.00 C ATOM 655 C TYR B 117 7.447 -4.265 -4.468 1.00 15.00 C ATOM 656 O TYR B 117 8.166 -3.849 -5.375 1.00 15.00 O ATOM 657 CB TYR B 117 5.083 -3.760 -5.196 1.00 15.00 C ATOM 658 CG TYR B 117 5.527 -3.388 -6.594 1.00 15.00 C ATOM 659 CD1 TYR B 117 5.464 -2.077 -7.046 1.00 15.00 C ATOM 660 CD2 TYR B 117 6.017 -4.358 -7.460 1.00 15.00 C ATOM 661 CE1 TYR B 117 5.877 -1.748 -8.317 1.00 15.00 C ATOM 662 CE2 TYR B 117 6.437 -4.032 -8.732 1.00 15.00 C ATOM 663 CZ TYR B 117 6.364 -2.724 -9.157 1.00 15.00 C ATOM 664 OH TYR B 117 6.792 -2.385 -10.422 1.00 15.00 O ATOM 0 H TYR B 117 6.066 -1.547 -4.657 1.00 15.00 H new ATOM 0 HA TYR B 117 5.758 -3.973 -3.176 1.00 15.00 H new ATOM 0 HB2 TYR B 117 4.783 -4.808 -5.192 1.00 15.00 H new ATOM 0 HB3 TYR B 117 4.199 -3.174 -4.943 1.00 15.00 H new ATOM 0 HD1 TYR B 117 5.086 -1.305 -6.392 1.00 15.00 H new ATOM 0 HD2 TYR B 117 6.070 -5.385 -7.131 1.00 15.00 H new ATOM 0 HE1 TYR B 117 5.819 -0.724 -8.655 1.00 15.00 H new ATOM 0 HE2 TYR B 117 6.821 -4.797 -9.391 1.00 15.00 H new ATOM 0 HH TYR B 117 7.107 -3.188 -10.887 1.00 15.00 H new ATOM 674 N VAL B 118 7.757 -5.331 -3.746 1.00 15.00 N ATOM 675 CA VAL B 118 8.896 -6.169 -4.087 1.00 15.00 C ATOM 676 C VAL B 118 8.459 -7.266 -5.049 1.00 15.00 C ATOM 677 O VAL B 118 9.262 -8.087 -5.486 1.00 15.00 O ATOM 678 CB VAL B 118 9.541 -6.802 -2.834 1.00 15.00 C ATOM 679 CG1 VAL B 118 10.133 -5.728 -1.939 1.00 15.00 C ATOM 680 CG2 VAL B 118 8.530 -7.644 -2.068 1.00 15.00 C ATOM 0 H VAL B 118 7.238 -5.636 -2.923 1.00 15.00 H new ATOM 0 HA VAL B 118 9.644 -5.534 -4.562 1.00 15.00 H new ATOM 0 HB VAL B 118 10.347 -7.459 -3.162 1.00 15.00 H new ATOM 0 HG11 VAL B 118 10.583 -6.193 -1.062 1.00 15.00 H new ATOM 0 HG12 VAL B 118 10.896 -5.176 -2.488 1.00 15.00 H new ATOM 0 HG13 VAL B 118 9.346 -5.043 -1.623 1.00 15.00 H new ATOM 0 HG21 VAL B 118 9.009 -8.079 -1.191 1.00 15.00 H new ATOM 0 HG22 VAL B 118 7.697 -7.015 -1.753 1.00 15.00 H new ATOM 0 HG23 VAL B 118 8.159 -8.442 -2.711 1.00 15.00 H new ATOM 690 N GLU B 119 7.171 -7.254 -5.371 1.00 15.00 N ATOM 691 CA GLU B 119 6.575 -8.235 -6.263 1.00 15.00 C ATOM 692 C GLU B 119 5.291 -7.670 -6.866 1.00 15.00 C ATOM 693 O GLU B 119 4.462 -7.100 -6.154 1.00 15.00 O ATOM 694 CB GLU B 119 6.297 -9.537 -5.506 1.00 15.00 C ATOM 695 CG GLU B 119 5.544 -9.349 -4.197 1.00 15.00 C ATOM 696 CD GLU B 119 5.461 -10.621 -3.383 1.00 15.00 C ATOM 697 OE1 GLU B 119 4.921 -11.626 -3.885 1.00 15.00 O1- ATOM 698 OE2 GLU B 119 5.926 -10.616 -2.226 1.00 15.00 O ATOM 0 H GLU B 119 6.511 -6.561 -5.019 1.00 15.00 H new ATOM 0 HA GLU B 119 7.270 -8.456 -7.073 1.00 15.00 H new ATOM 0 HB2 GLU B 119 5.723 -10.203 -6.150 1.00 15.00 H new ATOM 0 HB3 GLU B 119 7.245 -10.033 -5.299 1.00 15.00 H new ATOM 0 HG2 GLU B 119 6.037 -8.576 -3.607 1.00 15.00 H new ATOM 0 HG3 GLU B 119 4.536 -8.993 -4.410 1.00 15.00 H new ATOM 705 N PRO B 120 5.131 -7.793 -8.192 1.00 15.00 N ATOM 706 CA PRO B 120 3.971 -7.255 -8.911 1.00 15.00 C ATOM 707 C PRO B 120 2.682 -8.017 -8.609 1.00 15.00 C ATOM 708 O PRO B 120 1.857 -7.499 -7.825 1.00 15.00 O ATOM 709 CB PRO B 120 4.361 -7.405 -10.382 1.00 15.00 C ATOM 710 CG PRO B 120 5.348 -8.519 -10.409 1.00 15.00 C ATOM 711 CD PRO B 120 6.080 -8.468 -9.097 1.00 15.00 C ATOM 712 OXT PRO B 120 2.491 -9.124 -9.151 1.00 15.00 O ATOM 0 HA PRO B 120 3.756 -6.227 -8.619 1.00 15.00 H new ATOM 0 HB2 PRO B 120 3.492 -7.633 -10.999 1.00 15.00 H new ATOM 0 HB3 PRO B 120 4.795 -6.484 -10.771 1.00 15.00 H new ATOM 0 HG2 PRO B 120 4.847 -9.479 -10.538 1.00 15.00 H new ATOM 0 HG3 PRO B 120 6.039 -8.406 -11.244 1.00 15.00 H new ATOM 0 HD2 PRO B 120 6.332 -9.467 -8.740 1.00 15.00 H new ATOM 0 HD3 PRO B 120 7.015 -7.914 -9.182 1.00 15.00 H new TER 720 PRO B 120