USER MOD reduce.3.24.130724 H: found=0, std=0, add=335, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 337 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+ -141:sc= 0.386 (180deg=-0.54) USER MOD Set 1.2: B 117 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 HIS : no HE2:sc= -8.27! C(o=-8.3!,f=-4!) USER MOD Single : A 24 ASN : amide:sc= -1.4! C(o=-1.4!,f=-7.3!) USER MOD Single : A 32 HIS : no HE2:sc= -6.58! C(o=-6.6!,f=-8.2!) USER MOD Single : A 33 ASN : amide:sc= 2.45 K(o=2.5,f=-0.2) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 77:sc= 1.25 USER MOD Single : A 37 THR OG1 : rot 167:sc= 0.502 USER MOD Single : A 38 THR OG1 : rot -162:sc= -0.626! USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 112 GLN : amide:sc= -0.38 X(o=-0.38,f=-0.15) USER MOD ----------------------------------------------------------------- ATOM 21 N LEU A 13 -10.489 -4.725 -1.248 1.00 15.00 N ATOM 22 CA LEU A 13 -9.467 -3.783 -1.679 1.00 15.00 C ATOM 23 C LEU A 13 -9.432 -3.722 -3.197 1.00 15.00 C ATOM 24 O LEU A 13 -9.584 -4.745 -3.868 1.00 15.00 O ATOM 25 CB LEU A 13 -8.079 -4.184 -1.156 1.00 15.00 C ATOM 26 CG LEU A 13 -7.709 -3.679 0.249 1.00 15.00 C ATOM 27 CD1 LEU A 13 -7.808 -2.163 0.318 1.00 15.00 C ATOM 28 CD2 LEU A 13 -8.583 -4.317 1.315 1.00 15.00 C ATOM 0 HA LEU A 13 -9.720 -2.804 -1.271 1.00 15.00 H new ATOM 0 HB2 LEU A 13 -8.014 -5.272 -1.157 1.00 15.00 H new ATOM 0 HB3 LEU A 13 -7.330 -3.820 -1.859 1.00 15.00 H new ATOM 0 HG LEU A 13 -6.677 -3.970 0.444 1.00 15.00 H new ATOM 0 HD11 LEU A 13 -7.542 -1.826 1.320 1.00 15.00 H new ATOM 0 HD12 LEU A 13 -7.125 -1.720 -0.407 1.00 15.00 H new ATOM 0 HD13 LEU A 13 -8.828 -1.854 0.090 1.00 15.00 H new ATOM 0 HD21 LEU A 13 -8.295 -3.939 2.296 1.00 15.00 H new ATOM 0 HD22 LEU A 13 -9.628 -4.072 1.124 1.00 15.00 H new ATOM 0 HD23 LEU A 13 -8.454 -5.399 1.292 1.00 15.00 H new ATOM 40 N PRO A 14 -9.251 -2.523 -3.760 1.00 15.00 N ATOM 41 CA PRO A 14 -9.001 -2.329 -5.181 1.00 15.00 C ATOM 42 C PRO A 14 -7.915 -3.183 -5.755 1.00 15.00 C ATOM 43 O PRO A 14 -6.947 -3.577 -5.105 1.00 15.00 O ATOM 44 CB PRO A 14 -8.607 -0.892 -5.274 1.00 15.00 C ATOM 45 CG PRO A 14 -9.475 -0.289 -4.289 1.00 15.00 C ATOM 46 CD PRO A 14 -9.350 -1.204 -3.096 1.00 15.00 C ATOM 0 HA PRO A 14 -9.885 -2.608 -5.754 1.00 15.00 H new ATOM 0 HB2 PRO A 14 -7.553 -0.740 -5.040 1.00 15.00 H new ATOM 0 HB3 PRO A 14 -8.774 -0.485 -6.271 1.00 15.00 H new ATOM 0 HG2 PRO A 14 -9.163 0.727 -4.049 1.00 15.00 H new ATOM 0 HG3 PRO A 14 -10.504 -0.231 -4.644 1.00 15.00 H new ATOM 0 HD2 PRO A 14 -8.470 -0.978 -2.494 1.00 15.00 H new ATOM 0 HD3 PRO A 14 -10.214 -1.139 -2.434 1.00 15.00 H new ATOM 54 N LYS A 15 -8.124 -3.427 -7.001 1.00 15.00 N ATOM 55 CA LYS A 15 -7.314 -4.355 -7.780 1.00 15.00 C ATOM 56 C LYS A 15 -5.854 -3.907 -7.811 1.00 15.00 C ATOM 57 O LYS A 15 -5.553 -2.778 -8.191 1.00 15.00 O ATOM 58 CB LYS A 15 -7.880 -4.470 -9.196 1.00 15.00 C ATOM 59 CG LYS A 15 -7.036 -5.310 -10.144 1.00 15.00 C ATOM 60 CD LYS A 15 -7.807 -5.650 -11.412 1.00 15.00 C ATOM 61 CE LYS A 15 -8.349 -4.403 -12.097 1.00 15.00 C ATOM 62 NZ LYS A 15 -9.283 -4.744 -13.200 1.00 15.00 N1+ ATOM 0 H LYS A 15 -8.873 -2.989 -7.537 1.00 15.00 H new ATOM 0 HA LYS A 15 -7.348 -5.337 -7.307 1.00 15.00 H new ATOM 0 HB2 LYS A 15 -8.880 -4.901 -9.141 1.00 15.00 H new ATOM 0 HB3 LYS A 15 -7.987 -3.469 -9.614 1.00 15.00 H new ATOM 0 HG2 LYS A 15 -6.126 -4.768 -10.403 1.00 15.00 H new ATOM 0 HG3 LYS A 15 -6.729 -6.229 -9.645 1.00 15.00 H new ATOM 0 HD2 LYS A 15 -7.155 -6.188 -12.100 1.00 15.00 H new ATOM 0 HD3 LYS A 15 -8.633 -6.318 -11.167 1.00 15.00 H new ATOM 0 HE2 LYS A 15 -8.863 -3.780 -11.365 1.00 15.00 H new ATOM 0 HE3 LYS A 15 -7.520 -3.815 -12.491 1.00 15.00 H new ATOM 0 HZ1 LYS A 15 -9.631 -3.870 -13.643 1.00 15.00 H new ATOM 0 HZ2 LYS A 15 -8.786 -5.318 -13.911 1.00 15.00 H new ATOM 0 HZ3 LYS A 15 -10.087 -5.284 -12.820 1.00 15.00 H new ATOM 76 N GLY A 16 -4.961 -4.797 -7.388 1.00 15.00 N ATOM 77 CA GLY A 16 -3.537 -4.497 -7.360 1.00 15.00 C ATOM 78 C GLY A 16 -3.115 -3.787 -6.090 1.00 15.00 C ATOM 79 O GLY A 16 -1.938 -3.484 -5.905 1.00 15.00 O ATOM 0 H GLY A 16 -5.201 -5.733 -7.060 1.00 15.00 H new ATOM 0 HA2 GLY A 16 -2.972 -5.424 -7.458 1.00 15.00 H new ATOM 0 HA3 GLY A 16 -3.283 -3.877 -8.220 1.00 15.00 H new ATOM 83 N TRP A 17 -4.068 -3.516 -5.212 1.00 15.00 N ATOM 84 CA TRP A 17 -3.757 -2.889 -3.938 1.00 15.00 C ATOM 85 C TRP A 17 -3.465 -3.949 -2.891 1.00 15.00 C ATOM 86 O TRP A 17 -4.320 -4.775 -2.566 1.00 15.00 O ATOM 87 CB TRP A 17 -4.895 -1.983 -3.478 1.00 15.00 C ATOM 88 CG TRP A 17 -4.981 -0.702 -4.247 1.00 15.00 C ATOM 89 CD1 TRP A 17 -5.459 -0.531 -5.515 1.00 15.00 C ATOM 90 CD2 TRP A 17 -4.569 0.591 -3.795 1.00 15.00 C ATOM 91 NE1 TRP A 17 -5.395 0.794 -5.865 1.00 15.00 N ATOM 92 CE2 TRP A 17 -4.841 1.502 -4.831 1.00 15.00 C ATOM 93 CE3 TRP A 17 -3.999 1.068 -2.612 1.00 15.00 C ATOM 94 CZ2 TRP A 17 -4.565 2.862 -4.719 1.00 15.00 C ATOM 95 CZ3 TRP A 17 -3.724 2.417 -2.502 1.00 15.00 C ATOM 96 CH2 TRP A 17 -4.007 3.301 -3.550 1.00 15.00 C ATOM 0 H TRP A 17 -5.057 -3.719 -5.357 1.00 15.00 H new ATOM 0 HA TRP A 17 -2.870 -2.270 -4.071 1.00 15.00 H new ATOM 0 HB2 TRP A 17 -5.839 -2.520 -3.574 1.00 15.00 H new ATOM 0 HB3 TRP A 17 -4.764 -1.755 -2.420 1.00 15.00 H new ATOM 0 HD1 TRP A 17 -5.832 -1.322 -6.149 1.00 15.00 H new ATOM 0 HE1 TRP A 17 -5.709 1.188 -6.752 1.00 15.00 H new ATOM 0 HE3 TRP A 17 -3.777 0.394 -1.798 1.00 15.00 H new ATOM 0 HZ2 TRP A 17 -4.784 3.546 -5.526 1.00 15.00 H new ATOM 0 HZ3 TRP A 17 -3.283 2.796 -1.592 1.00 15.00 H new ATOM 0 HH2 TRP A 17 -3.780 4.350 -3.433 1.00 15.00 H new ATOM 107 N GLU A 18 -2.249 -3.925 -2.383 1.00 15.00 N ATOM 108 CA GLU A 18 -1.795 -4.923 -1.435 1.00 15.00 C ATOM 109 C GLU A 18 -1.590 -4.333 -0.057 1.00 15.00 C ATOM 110 O GLU A 18 -1.211 -3.174 0.092 1.00 15.00 O ATOM 111 CB GLU A 18 -0.492 -5.541 -1.911 1.00 15.00 C ATOM 112 CG GLU A 18 -0.687 -6.757 -2.787 1.00 15.00 C ATOM 113 CD GLU A 18 -1.468 -7.844 -2.084 1.00 15.00 C ATOM 114 OE1 GLU A 18 -1.111 -8.184 -0.937 1.00 15.00 O ATOM 115 OE2 GLU A 18 -2.430 -8.372 -2.677 1.00 15.00 O1- ATOM 0 H GLU A 18 -1.551 -3.218 -2.614 1.00 15.00 H new ATOM 0 HA GLU A 18 -2.569 -5.687 -1.370 1.00 15.00 H new ATOM 0 HB2 GLU A 18 0.076 -4.792 -2.463 1.00 15.00 H new ATOM 0 HB3 GLU A 18 0.107 -5.820 -1.044 1.00 15.00 H new ATOM 0 HG2 GLU A 18 -1.210 -6.467 -3.698 1.00 15.00 H new ATOM 0 HG3 GLU A 18 0.286 -7.146 -3.088 1.00 15.00 H new ATOM 122 N VAL A 19 -1.798 -5.169 0.937 1.00 15.00 N ATOM 123 CA VAL A 19 -1.606 -4.789 2.326 1.00 15.00 C ATOM 124 C VAL A 19 -0.479 -5.613 2.918 1.00 15.00 C ATOM 125 O VAL A 19 -0.626 -6.820 3.122 1.00 15.00 O ATOM 126 CB VAL A 19 -2.872 -5.017 3.183 1.00 15.00 C ATOM 127 CG1 VAL A 19 -2.707 -4.380 4.558 1.00 15.00 C ATOM 128 CG2 VAL A 19 -4.112 -4.488 2.479 1.00 15.00 C ATOM 0 H VAL A 19 -2.105 -6.133 0.808 1.00 15.00 H new ATOM 0 HA VAL A 19 -1.373 -3.724 2.339 1.00 15.00 H new ATOM 0 HB VAL A 19 -3.004 -6.091 3.319 1.00 15.00 H new ATOM 0 HG11 VAL A 19 -3.607 -4.550 5.148 1.00 15.00 H new ATOM 0 HG12 VAL A 19 -1.851 -4.826 5.065 1.00 15.00 H new ATOM 0 HG13 VAL A 19 -2.544 -3.308 4.445 1.00 15.00 H new ATOM 0 HG21 VAL A 19 -4.988 -4.662 3.105 1.00 15.00 H new ATOM 0 HG22 VAL A 19 -4.000 -3.419 2.300 1.00 15.00 H new ATOM 0 HG23 VAL A 19 -4.238 -5.004 1.527 1.00 15.00 H new ATOM 138 N ARG A 20 0.651 -4.985 3.166 1.00 15.00 N ATOM 139 CA ARG A 20 1.765 -5.690 3.761 1.00 15.00 C ATOM 140 C ARG A 20 2.199 -4.999 5.035 1.00 15.00 C ATOM 141 O ARG A 20 2.212 -3.785 5.110 1.00 15.00 O ATOM 142 CB ARG A 20 2.943 -5.773 2.801 1.00 15.00 C ATOM 143 CG ARG A 20 3.822 -6.979 3.070 1.00 15.00 C ATOM 144 CD ARG A 20 3.222 -8.237 2.460 1.00 15.00 C ATOM 145 NE ARG A 20 3.082 -8.126 1.006 1.00 15.00 N ATOM 146 CZ ARG A 20 1.928 -8.262 0.346 1.00 15.00 C ATOM 147 NH1 ARG A 20 0.794 -8.476 0.999 1.00 15.00 N1+ ATOM 148 NH2 ARG A 20 1.903 -8.168 -0.973 1.00 15.00 N ATOM 0 H ARG A 20 0.821 -3.999 2.967 1.00 15.00 H new ATOM 0 HA ARG A 20 1.434 -6.703 3.989 1.00 15.00 H new ATOM 0 HB2 ARG A 20 2.572 -5.818 1.777 1.00 15.00 H new ATOM 0 HB3 ARG A 20 3.541 -4.865 2.884 1.00 15.00 H new ATOM 0 HG2 ARG A 20 4.816 -6.808 2.657 1.00 15.00 H new ATOM 0 HG3 ARG A 20 3.942 -7.113 4.145 1.00 15.00 H new ATOM 0 HD2 ARG A 20 3.853 -9.093 2.700 1.00 15.00 H new ATOM 0 HD3 ARG A 20 2.245 -8.426 2.905 1.00 15.00 H new ATOM 0 HE ARG A 20 3.922 -7.932 0.461 1.00 15.00 H new ATOM 0 HH11 ARG A 20 0.796 -8.539 2.017 1.00 15.00 H new ATOM 0 HH12 ARG A 20 -0.080 -8.578 0.483 1.00 15.00 H new ATOM 0 HH21 ARG A 20 2.765 -7.991 -1.488 1.00 15.00 H new ATOM 0 HH22 ARG A 20 1.021 -8.272 -1.475 1.00 15.00 H new ATOM 162 N HIS A 21 2.598 -5.780 6.010 1.00 15.00 N ATOM 163 CA HIS A 21 3.018 -5.245 7.298 1.00 15.00 C ATOM 164 C HIS A 21 4.539 -5.261 7.336 1.00 15.00 C ATOM 165 O HIS A 21 5.146 -6.331 7.343 1.00 15.00 O ATOM 166 CB HIS A 21 2.454 -6.106 8.434 1.00 15.00 C ATOM 167 CG HIS A 21 1.856 -5.392 9.624 1.00 15.00 C ATOM 168 ND1 HIS A 21 1.735 -6.037 10.838 1.00 15.00 N ATOM 169 CD2 HIS A 21 1.289 -4.153 9.810 1.00 15.00 C ATOM 170 CE1 HIS A 21 1.134 -5.252 11.706 1.00 15.00 C ATOM 171 NE2 HIS A 21 0.853 -4.112 11.113 1.00 15.00 N ATOM 0 H HIS A 21 2.643 -6.797 5.942 1.00 15.00 H new ATOM 0 HA HIS A 21 2.646 -4.228 7.426 1.00 15.00 H new ATOM 0 HB2 HIS A 21 1.688 -6.757 8.013 1.00 15.00 H new ATOM 0 HB3 HIS A 21 3.255 -6.750 8.797 1.00 15.00 H new ATOM 0 HD1 HIS A 21 2.063 -6.983 11.033 1.00 15.00 H new ATOM 0 HD2 HIS A 21 1.203 -3.366 9.076 1.00 15.00 H new ATOM 0 HE1 HIS A 21 0.909 -5.502 12.732 1.00 15.00 H new ATOM 180 N ALA A 22 5.148 -4.087 7.296 1.00 15.00 N ATOM 181 CA ALA A 22 6.600 -3.974 7.322 1.00 15.00 C ATOM 182 C ALA A 22 7.146 -4.536 8.635 1.00 15.00 C ATOM 183 O ALA A 22 6.394 -4.685 9.595 1.00 15.00 O ATOM 184 CB ALA A 22 7.009 -2.519 7.133 1.00 15.00 C ATOM 0 H ALA A 22 4.658 -3.194 7.245 1.00 15.00 H new ATOM 0 HA ALA A 22 7.024 -4.556 6.504 1.00 15.00 H new ATOM 0 HB1 ALA A 22 8.096 -2.441 7.153 1.00 15.00 H new ATOM 0 HB2 ALA A 22 6.637 -2.158 6.174 1.00 15.00 H new ATOM 0 HB3 ALA A 22 6.587 -1.915 7.936 1.00 15.00 H new ATOM 190 N PRO A 23 8.453 -4.856 8.701 1.00 15.00 N ATOM 191 CA PRO A 23 9.061 -5.463 9.895 1.00 15.00 C ATOM 192 C PRO A 23 8.895 -4.616 11.158 1.00 15.00 C ATOM 193 O PRO A 23 9.062 -5.111 12.270 1.00 15.00 O ATOM 194 CB PRO A 23 10.541 -5.591 9.529 1.00 15.00 C ATOM 195 CG PRO A 23 10.572 -5.571 8.042 1.00 15.00 C ATOM 196 CD PRO A 23 9.437 -4.682 7.619 1.00 15.00 C ATOM 0 HA PRO A 23 8.582 -6.412 10.137 1.00 15.00 H new ATOM 0 HB2 PRO A 23 11.124 -4.770 9.947 1.00 15.00 H new ATOM 0 HB3 PRO A 23 10.966 -6.515 9.920 1.00 15.00 H new ATOM 0 HG2 PRO A 23 11.525 -5.189 7.676 1.00 15.00 H new ATOM 0 HG3 PRO A 23 10.454 -6.575 7.635 1.00 15.00 H new ATOM 0 HD2 PRO A 23 9.753 -3.643 7.525 1.00 15.00 H new ATOM 0 HD3 PRO A 23 9.030 -4.980 6.653 1.00 15.00 H new ATOM 204 N ASN A 24 8.597 -3.333 10.984 1.00 15.00 N ATOM 205 CA ASN A 24 8.371 -2.438 12.112 1.00 15.00 C ATOM 206 C ASN A 24 6.957 -2.630 12.636 1.00 15.00 C ATOM 207 O ASN A 24 6.584 -2.111 13.686 1.00 15.00 O ATOM 208 CB ASN A 24 8.624 -0.972 11.719 1.00 15.00 C ATOM 209 CG ASN A 24 7.639 -0.428 10.693 1.00 15.00 C ATOM 210 OD1 ASN A 24 7.063 -1.175 9.902 1.00 15.00 O ATOM 211 ND2 ASN A 24 7.455 0.884 10.693 1.00 15.00 N ATOM 0 H ASN A 24 8.506 -2.889 10.070 1.00 15.00 H new ATOM 0 HA ASN A 24 9.078 -2.684 12.904 1.00 15.00 H new ATOM 0 HB2 ASN A 24 8.579 -0.353 12.615 1.00 15.00 H new ATOM 0 HB3 ASN A 24 9.635 -0.882 11.321 1.00 15.00 H new ATOM 0 HD21 ASN A 24 6.817 1.309 10.021 1.00 15.00 H new ATOM 0 HD22 ASN A 24 7.952 1.469 11.365 1.00 15.00 H new ATOM 218 N GLY A 25 6.175 -3.376 11.870 1.00 15.00 N ATOM 219 CA GLY A 25 4.820 -3.685 12.248 1.00 15.00 C ATOM 220 C GLY A 25 3.827 -2.650 11.768 1.00 15.00 C ATOM 221 O GLY A 25 2.794 -2.428 12.397 1.00 15.00 O ATOM 0 H GLY A 25 6.466 -3.777 10.978 1.00 15.00 H new ATOM 0 HA2 GLY A 25 4.547 -4.659 11.842 1.00 15.00 H new ATOM 0 HA3 GLY A 25 4.759 -3.764 13.333 1.00 15.00 H new ATOM 225 N ARG A 26 4.141 -2.014 10.654 1.00 15.00 N ATOM 226 CA ARG A 26 3.227 -1.073 10.021 1.00 15.00 C ATOM 227 C ARG A 26 2.816 -1.608 8.653 1.00 15.00 C ATOM 228 O ARG A 26 3.671 -1.985 7.859 1.00 15.00 O ATOM 229 CB ARG A 26 3.892 0.295 9.850 1.00 15.00 C ATOM 230 CG ARG A 26 4.196 1.027 11.150 1.00 15.00 C ATOM 231 CD ARG A 26 2.933 1.539 11.830 1.00 15.00 C ATOM 232 NE ARG A 26 2.486 0.665 12.913 1.00 15.00 N ATOM 233 CZ ARG A 26 1.372 0.867 13.618 1.00 15.00 C ATOM 234 NH1 ARG A 26 0.580 1.895 13.340 1.00 15.00 N1+ ATOM 235 NH2 ARG A 26 1.052 0.042 14.605 1.00 15.00 N ATOM 0 H ARG A 26 5.028 -2.132 10.164 1.00 15.00 H new ATOM 0 HA ARG A 26 2.349 -0.959 10.657 1.00 15.00 H new ATOM 0 HB2 ARG A 26 4.823 0.164 9.298 1.00 15.00 H new ATOM 0 HB3 ARG A 26 3.244 0.924 9.239 1.00 15.00 H new ATOM 0 HG2 ARG A 26 4.725 0.357 11.827 1.00 15.00 H new ATOM 0 HG3 ARG A 26 4.862 1.865 10.946 1.00 15.00 H new ATOM 0 HD2 ARG A 26 3.117 2.538 12.226 1.00 15.00 H new ATOM 0 HD3 ARG A 26 2.138 1.631 11.090 1.00 15.00 H new ATOM 0 HE ARG A 26 3.059 -0.147 13.143 1.00 15.00 H new ATOM 0 HH11 ARG A 26 0.822 2.535 12.584 1.00 15.00 H new ATOM 0 HH12 ARG A 26 -0.271 2.045 13.882 1.00 15.00 H new ATOM 0 HH21 ARG A 26 1.658 -0.748 14.826 1.00 15.00 H new ATOM 0 HH22 ARG A 26 0.200 0.197 15.144 1.00 15.00 H new ATOM 249 N PRO A 27 1.511 -1.625 8.343 1.00 15.00 N ATOM 250 CA PRO A 27 1.031 -2.051 7.035 1.00 15.00 C ATOM 251 C PRO A 27 0.958 -0.901 6.041 1.00 15.00 C ATOM 252 O PRO A 27 0.238 0.080 6.227 1.00 15.00 O ATOM 253 CB PRO A 27 -0.382 -2.557 7.334 1.00 15.00 C ATOM 254 CG PRO A 27 -0.840 -1.735 8.490 1.00 15.00 C ATOM 255 CD PRO A 27 0.403 -1.358 9.265 1.00 15.00 C ATOM 0 HA PRO A 27 1.692 -2.790 6.582 1.00 15.00 H new ATOM 0 HB2 PRO A 27 -1.039 -2.431 6.473 1.00 15.00 H new ATOM 0 HB3 PRO A 27 -0.379 -3.619 7.579 1.00 15.00 H new ATOM 0 HG2 PRO A 27 -1.369 -0.846 8.149 1.00 15.00 H new ATOM 0 HG3 PRO A 27 -1.533 -2.297 9.116 1.00 15.00 H new ATOM 0 HD2 PRO A 27 0.381 -0.310 9.564 1.00 15.00 H new ATOM 0 HD3 PRO A 27 0.495 -1.948 10.177 1.00 15.00 H new ATOM 263 N PHE A 28 1.764 -1.035 5.008 1.00 15.00 N ATOM 264 CA PHE A 28 1.824 -0.085 3.925 1.00 15.00 C ATOM 265 C PHE A 28 1.108 -0.667 2.712 1.00 15.00 C ATOM 266 O PHE A 28 1.430 -1.763 2.245 1.00 15.00 O ATOM 267 CB PHE A 28 3.290 0.285 3.608 1.00 15.00 C ATOM 268 CG PHE A 28 4.211 -0.875 3.276 1.00 15.00 C ATOM 269 CD1 PHE A 28 4.350 -1.956 4.139 1.00 15.00 C ATOM 270 CD2 PHE A 28 4.960 -0.870 2.108 1.00 15.00 C ATOM 271 CE1 PHE A 28 5.204 -2.999 3.843 1.00 15.00 C ATOM 272 CE2 PHE A 28 5.814 -1.915 1.809 1.00 15.00 C ATOM 273 CZ PHE A 28 5.936 -2.979 2.676 1.00 15.00 C ATOM 0 H PHE A 28 2.405 -1.821 4.899 1.00 15.00 H new ATOM 0 HA PHE A 28 1.320 0.838 4.213 1.00 15.00 H new ATOM 0 HB2 PHE A 28 3.295 0.980 2.768 1.00 15.00 H new ATOM 0 HB3 PHE A 28 3.703 0.818 4.465 1.00 15.00 H new ATOM 0 HD1 PHE A 28 3.780 -1.980 5.056 1.00 15.00 H new ATOM 0 HD2 PHE A 28 4.875 -0.039 1.424 1.00 15.00 H new ATOM 0 HE1 PHE A 28 5.298 -3.830 4.526 1.00 15.00 H new ATOM 0 HE2 PHE A 28 6.387 -1.897 0.894 1.00 15.00 H new ATOM 0 HZ PHE A 28 6.604 -3.795 2.441 1.00 15.00 H new ATOM 283 N PHE A 29 0.122 0.063 2.228 1.00 15.00 N ATOM 284 CA PHE A 29 -0.726 -0.400 1.147 1.00 15.00 C ATOM 285 C PHE A 29 -0.125 0.011 -0.184 1.00 15.00 C ATOM 286 O PHE A 29 0.082 1.201 -0.447 1.00 15.00 O ATOM 287 CB PHE A 29 -2.144 0.166 1.290 1.00 15.00 C ATOM 288 CG PHE A 29 -2.813 -0.182 2.594 1.00 15.00 C ATOM 289 CD1 PHE A 29 -2.365 0.350 3.793 1.00 15.00 C ATOM 290 CD2 PHE A 29 -3.886 -1.056 2.617 1.00 15.00 C ATOM 291 CE1 PHE A 29 -2.974 0.017 4.987 1.00 15.00 C ATOM 292 CE2 PHE A 29 -4.496 -1.396 3.808 1.00 15.00 C ATOM 293 CZ PHE A 29 -4.039 -0.860 4.994 1.00 15.00 C ATOM 0 H PHE A 29 -0.114 0.993 2.573 1.00 15.00 H new ATOM 0 HA PHE A 29 -0.790 -1.487 1.191 1.00 15.00 H new ATOM 0 HB2 PHE A 29 -2.103 1.251 1.193 1.00 15.00 H new ATOM 0 HB3 PHE A 29 -2.757 -0.205 0.468 1.00 15.00 H new ATOM 0 HD1 PHE A 29 -1.529 1.034 3.794 1.00 15.00 H new ATOM 0 HD2 PHE A 29 -4.251 -1.477 1.692 1.00 15.00 H new ATOM 0 HE1 PHE A 29 -2.617 0.442 5.913 1.00 15.00 H new ATOM 0 HE2 PHE A 29 -5.331 -2.081 3.811 1.00 15.00 H new ATOM 0 HZ PHE A 29 -4.514 -1.126 5.927 1.00 15.00 H new ATOM 303 N ILE A 30 0.170 -0.973 -1.014 1.00 15.00 N ATOM 304 CA ILE A 30 0.849 -0.718 -2.267 1.00 15.00 C ATOM 305 C ILE A 30 -0.091 -0.842 -3.451 1.00 15.00 C ATOM 306 O ILE A 30 -0.882 -1.778 -3.539 1.00 15.00 O ATOM 307 CB ILE A 30 2.020 -1.690 -2.506 1.00 15.00 C ATOM 308 CG1 ILE A 30 2.861 -1.854 -1.251 1.00 15.00 C ATOM 309 CG2 ILE A 30 2.892 -1.165 -3.639 1.00 15.00 C ATOM 310 CD1 ILE A 30 3.878 -2.976 -1.334 1.00 15.00 C ATOM 0 H ILE A 30 -0.050 -1.954 -0.842 1.00 15.00 H new ATOM 0 HA ILE A 30 1.226 0.302 -2.186 1.00 15.00 H new ATOM 0 HB ILE A 30 1.609 -2.664 -2.772 1.00 15.00 H new ATOM 0 HG12 ILE A 30 3.383 -0.918 -1.050 1.00 15.00 H new ATOM 0 HG13 ILE A 30 2.200 -2.038 -0.404 1.00 15.00 H new ATOM 0 HG21 ILE A 30 3.721 -1.852 -3.809 1.00 15.00 H new ATOM 0 HG22 ILE A 30 2.297 -1.083 -4.548 1.00 15.00 H new ATOM 0 HG23 ILE A 30 3.283 -0.183 -3.372 1.00 15.00 H new ATOM 0 HD11 ILE A 30 4.438 -3.029 -0.401 1.00 15.00 H new ATOM 0 HD12 ILE A 30 3.363 -3.922 -1.502 1.00 15.00 H new ATOM 0 HD13 ILE A 30 4.564 -2.785 -2.159 1.00 15.00 H new ATOM 322 N ASP A 31 0.034 0.098 -4.358 1.00 15.00 N ATOM 323 CA ASP A 31 -0.604 0.019 -5.658 1.00 15.00 C ATOM 324 C ASP A 31 0.340 -0.670 -6.623 1.00 15.00 C ATOM 325 O ASP A 31 1.397 -0.129 -6.977 1.00 15.00 O ATOM 326 CB ASP A 31 -0.984 1.401 -6.189 1.00 15.00 C ATOM 327 CG ASP A 31 -1.019 1.441 -7.706 1.00 15.00 C ATOM 328 OD1 ASP A 31 -1.867 0.750 -8.308 1.00 15.00 O ATOM 329 OD2 ASP A 31 -0.176 2.153 -8.299 1.00 15.00 O1- ATOM 0 H ASP A 31 0.584 0.946 -4.217 1.00 15.00 H new ATOM 0 HA ASP A 31 -1.527 -0.552 -5.559 1.00 15.00 H new ATOM 0 HB2 ASP A 31 -1.961 1.683 -5.797 1.00 15.00 H new ATOM 0 HB3 ASP A 31 -0.269 2.138 -5.824 1.00 15.00 H new ATOM 334 N HIS A 32 -0.039 -1.873 -7.011 1.00 15.00 N ATOM 335 CA HIS A 32 0.795 -2.730 -7.838 1.00 15.00 C ATOM 336 C HIS A 32 0.455 -2.560 -9.309 1.00 15.00 C ATOM 337 O HIS A 32 1.057 -3.202 -10.167 1.00 15.00 O ATOM 338 CB HIS A 32 0.627 -4.197 -7.414 1.00 15.00 C ATOM 339 CG HIS A 32 1.285 -4.516 -6.099 1.00 15.00 C ATOM 340 ND1 HIS A 32 2.074 -5.632 -5.875 1.00 15.00 N ATOM 341 CD2 HIS A 32 1.255 -3.849 -4.923 1.00 15.00 C ATOM 342 CE1 HIS A 32 2.491 -5.622 -4.614 1.00 15.00 C ATOM 343 NE2 HIS A 32 2.004 -4.556 -4.025 1.00 15.00 N ATOM 0 H HIS A 32 -0.937 -2.287 -6.761 1.00 15.00 H new ATOM 0 HA HIS A 32 1.836 -2.439 -7.696 1.00 15.00 H new ATOM 0 HB2 HIS A 32 -0.436 -4.429 -7.346 1.00 15.00 H new ATOM 0 HB3 HIS A 32 1.045 -4.842 -8.187 1.00 15.00 H new ATOM 0 HD1 HIS A 32 2.299 -6.347 -6.567 1.00 15.00 H new ATOM 0 HD2 HIS A 32 0.733 -2.924 -4.729 1.00 15.00 H new ATOM 0 HE1 HIS A 32 3.124 -6.365 -4.152 1.00 15.00 H new ATOM 352 N ASN A 33 -0.504 -1.690 -9.598 1.00 15.00 N ATOM 353 CA ASN A 33 -0.877 -1.418 -10.978 1.00 15.00 C ATOM 354 C ASN A 33 0.109 -0.437 -11.570 1.00 15.00 C ATOM 355 O ASN A 33 0.418 -0.482 -12.760 1.00 15.00 O ATOM 356 CB ASN A 33 -2.293 -0.844 -11.092 1.00 15.00 C ATOM 357 CG ASN A 33 -3.315 -1.638 -10.314 1.00 15.00 C ATOM 358 OD1 ASN A 33 -3.880 -2.612 -10.811 1.00 15.00 O ATOM 359 ND2 ASN A 33 -3.567 -1.214 -9.087 1.00 15.00 N ATOM 0 H ASN A 33 -1.033 -1.165 -8.901 1.00 15.00 H new ATOM 0 HA ASN A 33 -0.859 -2.362 -11.522 1.00 15.00 H new ATOM 0 HB2 ASN A 33 -2.292 0.186 -10.734 1.00 15.00 H new ATOM 0 HB3 ASN A 33 -2.585 -0.816 -12.142 1.00 15.00 H new ATOM 0 HD21 ASN A 33 -4.255 -1.699 -8.511 1.00 15.00 H new ATOM 0 HD22 ASN A 33 -3.074 -0.402 -8.717 1.00 15.00 H new ATOM 366 N THR A 34 0.585 0.469 -10.731 1.00 15.00 N ATOM 367 CA THR A 34 1.578 1.429 -11.149 1.00 15.00 C ATOM 368 C THR A 34 2.811 1.370 -10.239 1.00 15.00 C ATOM 369 O THR A 34 3.723 0.587 -10.504 1.00 15.00 O ATOM 370 CB THR A 34 0.984 2.854 -11.207 1.00 15.00 C ATOM 371 OG1 THR A 34 -0.250 2.820 -11.936 1.00 15.00 O ATOM 372 CG2 THR A 34 1.945 3.822 -11.878 1.00 15.00 C ATOM 0 H THR A 34 0.296 0.555 -9.757 1.00 15.00 H new ATOM 0 HA THR A 34 1.898 1.168 -12.158 1.00 15.00 H new ATOM 0 HB THR A 34 0.810 3.199 -10.188 1.00 15.00 H new ATOM 0 HG1 THR A 34 -0.632 3.722 -11.974 1.00 15.00 H new ATOM 0 HG21 THR A 34 1.500 4.817 -11.904 1.00 15.00 H new ATOM 0 HG22 THR A 34 2.878 3.857 -11.316 1.00 15.00 H new ATOM 0 HG23 THR A 34 2.147 3.488 -12.896 1.00 15.00 H new ATOM 380 N LYS A 35 2.799 2.125 -9.132 1.00 15.00 N ATOM 381 CA LYS A 35 3.987 2.310 -8.281 1.00 15.00 C ATOM 382 C LYS A 35 3.621 3.060 -7.005 1.00 15.00 C ATOM 383 O LYS A 35 4.493 3.623 -6.345 1.00 15.00 O ATOM 384 CB LYS A 35 5.076 3.138 -8.993 1.00 15.00 C ATOM 385 CG LYS A 35 5.872 2.404 -10.062 1.00 15.00 C ATOM 386 CD LYS A 35 6.576 1.180 -9.504 1.00 15.00 C ATOM 387 CE LYS A 35 7.324 0.432 -10.595 1.00 15.00 C ATOM 388 NZ LYS A 35 6.435 0.074 -11.735 1.00 15.00 N1+ ATOM 0 H LYS A 35 1.972 2.623 -8.801 1.00 15.00 H new ATOM 0 HA LYS A 35 4.363 1.312 -8.057 1.00 15.00 H new ATOM 0 HB2 LYS A 35 4.604 4.007 -9.451 1.00 15.00 H new ATOM 0 HB3 LYS A 35 5.771 3.512 -8.241 1.00 15.00 H new ATOM 0 HG2 LYS A 35 5.204 2.102 -10.869 1.00 15.00 H new ATOM 0 HG3 LYS A 35 6.609 3.081 -10.495 1.00 15.00 H new ATOM 0 HD2 LYS A 35 7.273 1.483 -8.723 1.00 15.00 H new ATOM 0 HD3 LYS A 35 5.846 0.517 -9.040 1.00 15.00 H new ATOM 0 HE2 LYS A 35 8.148 1.047 -10.957 1.00 15.00 H new ATOM 0 HE3 LYS A 35 7.762 -0.475 -10.178 1.00 15.00 H new ATOM 0 HZ1 LYS A 35 6.680 -0.876 -12.081 1.00 15.00 H new ATOM 0 HZ2 LYS A 35 5.444 0.083 -11.419 1.00 15.00 H new ATOM 0 HZ3 LYS A 35 6.559 0.765 -12.502 1.00 15.00 H new ATOM 402 N THR A 36 2.351 3.036 -6.632 1.00 15.00 N ATOM 403 CA THR A 36 1.870 3.932 -5.582 1.00 15.00 C ATOM 404 C THR A 36 1.993 3.283 -4.216 1.00 15.00 C ATOM 405 O THR A 36 1.968 2.067 -4.095 1.00 15.00 O ATOM 406 CB THR A 36 0.416 4.362 -5.805 1.00 15.00 C ATOM 407 OG1 THR A 36 0.172 4.547 -7.207 1.00 15.00 O ATOM 408 CG2 THR A 36 0.108 5.656 -5.062 1.00 15.00 C ATOM 0 H THR A 36 1.643 2.419 -7.030 1.00 15.00 H new ATOM 0 HA THR A 36 2.500 4.821 -5.625 1.00 15.00 H new ATOM 0 HB THR A 36 -0.233 3.577 -5.418 1.00 15.00 H new ATOM 0 HG1 THR A 36 0.073 3.673 -7.640 1.00 15.00 H new ATOM 0 HG21 THR A 36 -0.930 5.938 -5.238 1.00 15.00 H new ATOM 0 HG22 THR A 36 0.268 5.509 -3.994 1.00 15.00 H new ATOM 0 HG23 THR A 36 0.765 6.448 -5.422 1.00 15.00 H new ATOM 416 N THR A 37 2.176 4.098 -3.204 1.00 15.00 N ATOM 417 CA THR A 37 2.340 3.611 -1.843 1.00 15.00 C ATOM 418 C THR A 37 1.737 4.588 -0.838 1.00 15.00 C ATOM 419 O THR A 37 1.942 5.799 -0.931 1.00 15.00 O ATOM 420 CB THR A 37 3.823 3.365 -1.505 1.00 15.00 C ATOM 421 OG1 THR A 37 4.634 4.442 -1.992 1.00 15.00 O ATOM 422 CG2 THR A 37 4.309 2.054 -2.096 1.00 15.00 C ATOM 0 H THR A 37 2.216 5.113 -3.293 1.00 15.00 H new ATOM 0 HA THR A 37 1.810 2.661 -1.776 1.00 15.00 H new ATOM 0 HB THR A 37 3.911 3.311 -0.420 1.00 15.00 H new ATOM 0 HG1 THR A 37 5.531 4.378 -1.602 1.00 15.00 H new ATOM 0 HG21 THR A 37 5.359 1.907 -1.841 1.00 15.00 H new ATOM 0 HG22 THR A 37 3.719 1.232 -1.692 1.00 15.00 H new ATOM 0 HG23 THR A 37 4.199 2.081 -3.180 1.00 15.00 H new ATOM 430 N THR A 38 0.969 4.058 0.103 1.00 15.00 N ATOM 431 CA THR A 38 0.341 4.874 1.129 1.00 15.00 C ATOM 432 C THR A 38 0.170 4.064 2.416 1.00 15.00 C ATOM 433 O THR A 38 0.042 2.846 2.362 1.00 15.00 O ATOM 434 CB THR A 38 -1.025 5.411 0.646 1.00 15.00 C ATOM 435 OG1 THR A 38 -1.620 6.237 1.651 1.00 15.00 O ATOM 436 CG2 THR A 38 -1.970 4.272 0.288 1.00 15.00 C ATOM 0 H THR A 38 0.766 3.061 0.176 1.00 15.00 H new ATOM 0 HA THR A 38 0.988 5.727 1.333 1.00 15.00 H new ATOM 0 HB THR A 38 -0.850 6.006 -0.250 1.00 15.00 H new ATOM 0 HG1 THR A 38 -2.578 6.335 1.469 1.00 15.00 H new ATOM 0 HG21 THR A 38 -2.923 4.682 -0.048 1.00 15.00 H new ATOM 0 HG22 THR A 38 -1.531 3.672 -0.509 1.00 15.00 H new ATOM 0 HG23 THR A 38 -2.134 3.646 1.165 1.00 15.00 H new ATOM 444 N TRP A 39 0.201 4.725 3.570 1.00 15.00 N ATOM 445 CA TRP A 39 0.017 4.028 4.847 1.00 15.00 C ATOM 446 C TRP A 39 -1.456 3.961 5.198 1.00 15.00 C ATOM 447 O TRP A 39 -1.858 3.277 6.140 1.00 15.00 O ATOM 448 CB TRP A 39 0.732 4.742 5.994 1.00 15.00 C ATOM 449 CG TRP A 39 2.179 5.007 5.764 1.00 15.00 C ATOM 450 CD1 TRP A 39 2.720 6.171 5.318 1.00 15.00 C ATOM 451 CD2 TRP A 39 3.269 4.106 5.987 1.00 15.00 C ATOM 452 NE1 TRP A 39 4.090 6.054 5.244 1.00 15.00 N ATOM 453 CE2 TRP A 39 4.451 4.792 5.654 1.00 15.00 C ATOM 454 CE3 TRP A 39 3.357 2.785 6.437 1.00 15.00 C ATOM 455 CZ2 TRP A 39 5.709 4.200 5.762 1.00 15.00 C ATOM 456 CZ3 TRP A 39 4.604 2.199 6.541 1.00 15.00 C ATOM 457 CH2 TRP A 39 5.765 2.907 6.206 1.00 15.00 C ATOM 0 H TRP A 39 0.350 5.731 3.651 1.00 15.00 H new ATOM 0 HA TRP A 39 0.438 3.030 4.724 1.00 15.00 H new ATOM 0 HB2 TRP A 39 0.229 5.691 6.181 1.00 15.00 H new ATOM 0 HB3 TRP A 39 0.627 4.142 6.898 1.00 15.00 H new ATOM 0 HD1 TRP A 39 2.159 7.057 5.060 1.00 15.00 H new ATOM 0 HE1 TRP A 39 4.732 6.784 4.936 1.00 15.00 H new ATOM 0 HE3 TRP A 39 2.466 2.233 6.699 1.00 15.00 H new ATOM 0 HZ2 TRP A 39 6.607 4.743 5.504 1.00 15.00 H new ATOM 0 HZ3 TRP A 39 4.685 1.179 6.886 1.00 15.00 H new ATOM 0 HH2 TRP A 39 6.725 2.422 6.300 1.00 15.00 H new ATOM 468 N GLU A 40 -2.250 4.709 4.464 1.00 15.00 N ATOM 469 CA GLU A 40 -3.645 4.852 4.790 1.00 15.00 C ATOM 470 C GLU A 40 -4.503 4.099 3.786 1.00 15.00 C ATOM 471 O GLU A 40 -4.037 3.746 2.703 1.00 15.00 O ATOM 472 CB GLU A 40 -3.994 6.343 4.901 1.00 15.00 C ATOM 473 CG GLU A 40 -3.694 7.186 3.671 1.00 15.00 C ATOM 474 CD GLU A 40 -4.693 7.020 2.548 1.00 15.00 C ATOM 475 OE1 GLU A 40 -5.860 7.424 2.726 1.00 15.00 O ATOM 476 OE2 GLU A 40 -4.304 6.521 1.472 1.00 15.00 O1- ATOM 0 H GLU A 40 -1.950 5.226 3.638 1.00 15.00 H new ATOM 0 HA GLU A 40 -3.856 4.403 5.761 1.00 15.00 H new ATOM 0 HB2 GLU A 40 -5.056 6.432 5.129 1.00 15.00 H new ATOM 0 HB3 GLU A 40 -3.450 6.762 5.747 1.00 15.00 H new ATOM 0 HG2 GLU A 40 -3.663 8.236 3.962 1.00 15.00 H new ATOM 0 HG3 GLU A 40 -2.702 6.928 3.301 1.00 15.00 H new ATOM 483 N ASP A 41 -5.745 3.846 4.152 1.00 15.00 N ATOM 484 CA ASP A 41 -6.587 2.940 3.385 1.00 15.00 C ATOM 485 C ASP A 41 -7.512 3.683 2.429 1.00 15.00 C ATOM 486 O ASP A 41 -8.256 4.581 2.826 1.00 15.00 O ATOM 487 CB ASP A 41 -7.397 2.026 4.317 1.00 15.00 C ATOM 488 CG ASP A 41 -8.239 2.763 5.328 1.00 15.00 C ATOM 489 OD1 ASP A 41 -7.674 3.416 6.233 1.00 15.00 O ATOM 490 OD2 ASP A 41 -9.472 2.649 5.247 1.00 15.00 O1- ATOM 0 H ASP A 41 -6.195 4.252 4.972 1.00 15.00 H new ATOM 0 HA ASP A 41 -5.922 2.324 2.780 1.00 15.00 H new ATOM 0 HB2 ASP A 41 -8.047 1.393 3.712 1.00 15.00 H new ATOM 0 HB3 ASP A 41 -6.710 1.365 4.846 1.00 15.00 H new ATOM 495 N PRO A 42 -7.494 3.270 1.146 1.00 15.00 N ATOM 496 CA PRO A 42 -8.322 3.863 0.086 1.00 15.00 C ATOM 497 C PRO A 42 -9.815 3.664 0.333 1.00 15.00 C ATOM 498 O PRO A 42 -10.655 4.224 -0.371 1.00 15.00 O ATOM 499 CB PRO A 42 -7.892 3.106 -1.178 1.00 15.00 C ATOM 500 CG PRO A 42 -7.318 1.829 -0.670 1.00 15.00 C ATOM 501 CD PRO A 42 -6.646 2.185 0.625 1.00 15.00 C ATOM 0 HA PRO A 42 -8.180 4.942 0.024 1.00 15.00 H new ATOM 0 HB2 PRO A 42 -8.739 2.925 -1.840 1.00 15.00 H new ATOM 0 HB3 PRO A 42 -7.156 3.672 -1.749 1.00 15.00 H new ATOM 0 HG2 PRO A 42 -8.096 1.081 -0.517 1.00 15.00 H new ATOM 0 HG3 PRO A 42 -6.606 1.408 -1.380 1.00 15.00 H new ATOM 0 HD2 PRO A 42 -6.610 1.337 1.308 1.00 15.00 H new ATOM 0 HD3 PRO A 42 -5.618 2.514 0.470 1.00 15.00 H new ATOM 509 N ARG A 43 -10.131 2.832 1.316 1.00 15.00 N ATOM 510 CA ARG A 43 -11.512 2.547 1.674 1.00 15.00 C ATOM 511 C ARG A 43 -12.094 3.698 2.469 1.00 15.00 C ATOM 512 O ARG A 43 -13.251 4.076 2.290 1.00 15.00 O ATOM 513 CB ARG A 43 -11.587 1.265 2.496 1.00 15.00 C ATOM 514 CG ARG A 43 -11.147 0.035 1.730 1.00 15.00 C ATOM 515 CD ARG A 43 -10.969 -1.160 2.647 1.00 15.00 C ATOM 516 NE ARG A 43 -12.167 -1.447 3.432 1.00 15.00 N ATOM 517 CZ ARG A 43 -12.185 -2.263 4.481 1.00 15.00 C ATOM 518 NH1 ARG A 43 -11.064 -2.846 4.896 1.00 15.00 N1+ ATOM 519 NH2 ARG A 43 -13.322 -2.489 5.123 1.00 15.00 N ATOM 0 H ARG A 43 -9.442 2.339 1.884 1.00 15.00 H new ATOM 0 HA ARG A 43 -12.090 2.419 0.759 1.00 15.00 H new ATOM 0 HB2 ARG A 43 -10.964 1.374 3.384 1.00 15.00 H new ATOM 0 HB3 ARG A 43 -12.611 1.122 2.841 1.00 15.00 H new ATOM 0 HG2 ARG A 43 -11.885 -0.201 0.964 1.00 15.00 H new ATOM 0 HG3 ARG A 43 -10.209 0.242 1.215 1.00 15.00 H new ATOM 0 HD2 ARG A 43 -10.711 -2.036 2.051 1.00 15.00 H new ATOM 0 HD3 ARG A 43 -10.133 -0.975 3.321 1.00 15.00 H new ATOM 0 HE ARG A 43 -13.040 -0.995 3.159 1.00 15.00 H new ATOM 0 HH11 ARG A 43 -10.186 -2.668 4.409 1.00 15.00 H new ATOM 0 HH12 ARG A 43 -11.082 -3.471 5.701 1.00 15.00 H new ATOM 0 HH21 ARG A 43 -14.182 -2.037 4.812 1.00 15.00 H new ATOM 0 HH22 ARG A 43 -13.337 -3.115 5.928 1.00 15.00 H new ATOM 533 N LEU A 44 -11.284 4.229 3.368 1.00 15.00 N ATOM 534 CA LEU A 44 -11.685 5.357 4.196 1.00 15.00 C ATOM 535 C LEU A 44 -11.566 6.660 3.432 1.00 15.00 C ATOM 536 O LEU A 44 -12.137 7.677 3.824 1.00 15.00 O ATOM 537 CB LEU A 44 -10.844 5.394 5.476 1.00 15.00 C ATOM 538 CG LEU A 44 -11.400 4.613 6.682 1.00 15.00 C ATOM 539 CD1 LEU A 44 -12.147 5.548 7.621 1.00 15.00 C ATOM 540 CD2 LEU A 44 -12.321 3.477 6.240 1.00 15.00 C ATOM 0 H LEU A 44 -10.337 3.895 3.545 1.00 15.00 H new ATOM 0 HA LEU A 44 -12.732 5.230 4.471 1.00 15.00 H new ATOM 0 HB2 LEU A 44 -9.852 5.005 5.245 1.00 15.00 H new ATOM 0 HB3 LEU A 44 -10.717 6.435 5.772 1.00 15.00 H new ATOM 0 HG LEU A 44 -10.552 4.176 7.208 1.00 15.00 H new ATOM 0 HD11 LEU A 44 -12.534 4.981 8.468 1.00 15.00 H new ATOM 0 HD12 LEU A 44 -11.468 6.321 7.981 1.00 15.00 H new ATOM 0 HD13 LEU A 44 -12.976 6.014 7.088 1.00 15.00 H new ATOM 0 HD21 LEU A 44 -12.694 2.949 7.117 1.00 15.00 H new ATOM 0 HD22 LEU A 44 -13.161 3.887 5.679 1.00 15.00 H new ATOM 0 HD23 LEU A 44 -11.766 2.784 5.608 1.00 15.00 H new ATOM 552 N LYS A 45 -10.824 6.562 2.343 1.00 15.00 N ATOM 553 CA LYS A 45 -10.554 7.655 1.394 1.00 15.00 C ATOM 554 C LYS A 45 -10.657 9.048 2.026 1.00 15.00 C ATOM 555 O LYS A 45 -9.638 9.530 2.564 1.00 15.00 O ATOM 556 CB LYS A 45 -11.473 7.546 0.174 1.00 15.00 C ATOM 557 CG LYS A 45 -11.169 8.576 -0.903 1.00 15.00 C ATOM 558 CD LYS A 45 -11.934 8.300 -2.189 1.00 15.00 C ATOM 559 CE LYS A 45 -11.426 7.046 -2.890 1.00 15.00 C ATOM 560 NZ LYS A 45 -12.026 6.883 -4.240 1.00 15.00 N1+ ATOM 0 H LYS A 45 -10.370 5.689 2.075 1.00 15.00 H new ATOM 0 HA LYS A 45 -9.518 7.539 1.077 1.00 15.00 H new ATOM 0 HB2 LYS A 45 -11.382 6.547 -0.253 1.00 15.00 H new ATOM 0 HB3 LYS A 45 -12.508 7.662 0.496 1.00 15.00 H new ATOM 0 HG2 LYS A 45 -11.424 9.570 -0.536 1.00 15.00 H new ATOM 0 HG3 LYS A 45 -10.099 8.578 -1.111 1.00 15.00 H new ATOM 0 HD2 LYS A 45 -12.995 8.187 -1.964 1.00 15.00 H new ATOM 0 HD3 LYS A 45 -11.840 9.155 -2.859 1.00 15.00 H new ATOM 0 HE2 LYS A 45 -10.341 7.094 -2.979 1.00 15.00 H new ATOM 0 HE3 LYS A 45 -11.657 6.171 -2.282 1.00 15.00 H new ATOM 0 HZ1 LYS A 45 -11.654 6.019 -4.683 1.00 15.00 H new ATOM 0 HZ2 LYS A 45 -13.060 6.811 -4.154 1.00 15.00 H new ATOM 0 HZ3 LYS A 45 -11.784 7.705 -4.829 1.00 15.00 H new ATOM 575 N GLN B 112 7.460 10.361 5.390 1.00 15.00 N ATOM 576 CA GLN B 112 7.286 8.896 5.531 1.00 15.00 C ATOM 577 C GLN B 112 6.892 8.276 4.201 1.00 15.00 C ATOM 578 O GLN B 112 5.765 8.444 3.735 1.00 15.00 O ATOM 579 CB GLN B 112 6.231 8.572 6.586 1.00 15.00 C ATOM 580 CG GLN B 112 6.688 8.841 8.008 1.00 15.00 C ATOM 581 CD GLN B 112 7.805 7.912 8.451 1.00 15.00 C ATOM 582 OE1 GLN B 112 7.551 6.832 8.982 1.00 15.00 O ATOM 583 NE2 GLN B 112 9.047 8.327 8.255 1.00 15.00 N ATOM 0 HA GLN B 112 8.239 8.475 5.851 1.00 15.00 H new ATOM 0 HB2 GLN B 112 5.336 9.160 6.384 1.00 15.00 H new ATOM 0 HB3 GLN B 112 5.950 7.523 6.496 1.00 15.00 H new ATOM 0 HG2 GLN B 112 7.027 9.874 8.087 1.00 15.00 H new ATOM 0 HG3 GLN B 112 5.840 8.732 8.684 1.00 15.00 H new ATOM 0 HE21 GLN B 112 9.219 9.229 7.811 1.00 15.00 H new ATOM 0 HE22 GLN B 112 9.832 7.745 8.548 1.00 15.00 H new ATOM 592 N ILE B 113 7.821 7.565 3.597 1.00 15.00 N ATOM 593 CA ILE B 113 7.595 6.976 2.284 1.00 15.00 C ATOM 594 C ILE B 113 7.450 5.454 2.382 1.00 15.00 C ATOM 595 O ILE B 113 8.382 4.758 2.787 1.00 15.00 O ATOM 596 CB ILE B 113 8.734 7.346 1.294 1.00 15.00 C ATOM 597 CG1 ILE B 113 8.525 6.670 -0.064 1.00 15.00 C ATOM 598 CG2 ILE B 113 10.099 6.992 1.862 1.00 15.00 C ATOM 599 CD1 ILE B 113 7.290 7.146 -0.800 1.00 15.00 C ATOM 0 H ILE B 113 8.743 7.378 3.991 1.00 15.00 H new ATOM 0 HA ILE B 113 6.663 7.388 1.898 1.00 15.00 H new ATOM 0 HB ILE B 113 8.700 8.426 1.147 1.00 15.00 H new ATOM 0 HG12 ILE B 113 9.400 6.850 -0.688 1.00 15.00 H new ATOM 0 HG13 ILE B 113 8.456 5.592 0.084 1.00 15.00 H new ATOM 0 HG21 ILE B 113 10.873 7.264 1.145 1.00 15.00 H new ATOM 0 HG22 ILE B 113 10.259 7.537 2.792 1.00 15.00 H new ATOM 0 HG23 ILE B 113 10.145 5.921 2.057 1.00 15.00 H new ATOM 0 HD11 ILE B 113 7.210 6.622 -1.753 1.00 15.00 H new ATOM 0 HD12 ILE B 113 6.405 6.941 -0.197 1.00 15.00 H new ATOM 0 HD13 ILE B 113 7.365 8.218 -0.981 1.00 15.00 H new ATOM 611 N PRO B 114 6.260 4.922 2.059 1.00 15.00 N ATOM 612 CA PRO B 114 6.047 3.476 1.984 1.00 15.00 C ATOM 613 C PRO B 114 6.799 2.856 0.805 1.00 15.00 C ATOM 614 O PRO B 114 6.673 3.323 -0.328 1.00 15.00 O ATOM 615 CB PRO B 114 4.533 3.326 1.782 1.00 15.00 C ATOM 616 CG PRO B 114 3.949 4.670 2.054 1.00 15.00 C ATOM 617 CD PRO B 114 5.029 5.670 1.763 1.00 15.00 C ATOM 0 HA PRO B 114 6.413 2.968 2.876 1.00 15.00 H new ATOM 0 HB2 PRO B 114 4.305 2.999 0.767 1.00 15.00 H new ATOM 0 HB3 PRO B 114 4.121 2.577 2.458 1.00 15.00 H new ATOM 0 HG2 PRO B 114 3.076 4.848 1.426 1.00 15.00 H new ATOM 0 HG3 PRO B 114 3.618 4.747 3.090 1.00 15.00 H new ATOM 0 HD2 PRO B 114 5.000 6.005 0.726 1.00 15.00 H new ATOM 0 HD3 PRO B 114 4.936 6.558 2.388 1.00 15.00 H new ATOM 625 N PRO B 115 7.624 1.829 1.066 1.00 15.00 N ATOM 626 CA PRO B 115 8.318 1.074 0.010 1.00 15.00 C ATOM 627 C PRO B 115 7.357 0.452 -1.001 1.00 15.00 C ATOM 628 O PRO B 115 6.402 -0.221 -0.618 1.00 15.00 O ATOM 629 CB PRO B 115 9.028 -0.041 0.782 1.00 15.00 C ATOM 630 CG PRO B 115 9.181 0.482 2.165 1.00 15.00 C ATOM 631 CD PRO B 115 7.980 1.345 2.413 1.00 15.00 C ATOM 0 HA PRO B 115 8.978 1.719 -0.570 1.00 15.00 H new ATOM 0 HB2 PRO B 115 8.444 -0.961 0.771 1.00 15.00 H new ATOM 0 HB3 PRO B 115 9.997 -0.272 0.339 1.00 15.00 H new ATOM 0 HG2 PRO B 115 9.232 -0.333 2.887 1.00 15.00 H new ATOM 0 HG3 PRO B 115 10.102 1.056 2.266 1.00 15.00 H new ATOM 0 HD2 PRO B 115 7.165 0.780 2.865 1.00 15.00 H new ATOM 0 HD3 PRO B 115 8.210 2.169 3.089 1.00 15.00 H new ATOM 639 N PRO B 116 7.565 0.713 -2.307 1.00 15.00 N ATOM 640 CA PRO B 116 6.898 0.074 -3.379 1.00 15.00 C ATOM 641 C PRO B 116 6.861 -1.394 -3.311 1.00 15.00 C ATOM 642 O PRO B 116 7.404 -2.100 -2.461 1.00 15.00 O ATOM 643 CB PRO B 116 7.711 0.458 -4.637 1.00 15.00 C ATOM 644 CG PRO B 116 8.901 1.107 -4.090 1.00 15.00 C ATOM 645 CD PRO B 116 8.363 1.742 -2.878 1.00 15.00 C ATOM 0 HA PRO B 116 5.856 0.394 -3.369 1.00 15.00 H new ATOM 0 HB2 PRO B 116 7.969 -0.419 -5.231 1.00 15.00 H new ATOM 0 HB3 PRO B 116 7.151 1.130 -5.287 1.00 15.00 H new ATOM 0 HG2 PRO B 116 9.690 0.390 -3.861 1.00 15.00 H new ATOM 0 HG3 PRO B 116 9.324 1.836 -4.781 1.00 15.00 H new ATOM 0 HD2 PRO B 116 9.157 2.059 -2.202 1.00 15.00 H new ATOM 0 HD3 PRO B 116 7.772 2.627 -3.114 1.00 15.00 H new ATOM 653 N TYR B 117 6.249 -1.767 -4.328 1.00 15.00 N ATOM 654 CA TYR B 117 5.936 -3.152 -4.623 1.00 15.00 C ATOM 655 C TYR B 117 7.124 -3.839 -5.291 1.00 15.00 C ATOM 656 O TYR B 117 7.736 -3.297 -6.214 1.00 15.00 O ATOM 657 CB TYR B 117 4.674 -3.253 -5.493 1.00 15.00 C ATOM 658 CG TYR B 117 4.884 -3.240 -6.995 1.00 15.00 C ATOM 659 CD1 TYR B 117 4.960 -2.050 -7.706 1.00 15.00 C ATOM 660 CD2 TYR B 117 4.977 -4.433 -7.701 1.00 15.00 C ATOM 661 CE1 TYR B 117 5.128 -2.052 -9.080 1.00 15.00 C ATOM 662 CE2 TYR B 117 5.140 -4.443 -9.068 1.00 15.00 C ATOM 663 CZ TYR B 117 5.217 -3.254 -9.755 1.00 15.00 C ATOM 664 OH TYR B 117 5.375 -3.266 -11.122 1.00 15.00 O ATOM 0 H TYR B 117 5.917 -1.118 -5.041 1.00 15.00 H new ATOM 0 HA TYR B 117 5.733 -3.667 -3.684 1.00 15.00 H new ATOM 0 HB2 TYR B 117 4.151 -4.172 -5.230 1.00 15.00 H new ATOM 0 HB3 TYR B 117 4.014 -2.425 -5.234 1.00 15.00 H new ATOM 0 HD1 TYR B 117 4.887 -1.110 -7.180 1.00 15.00 H new ATOM 0 HD2 TYR B 117 4.920 -5.370 -7.167 1.00 15.00 H new ATOM 0 HE1 TYR B 117 5.189 -1.119 -9.621 1.00 15.00 H new ATOM 0 HE2 TYR B 117 5.207 -5.381 -9.599 1.00 15.00 H new ATOM 0 HH TYR B 117 5.421 -4.193 -11.438 1.00 15.00 H new ATOM 674 N VAL B 118 7.446 -5.031 -4.815 1.00 15.00 N ATOM 675 CA VAL B 118 8.514 -5.826 -5.398 1.00 15.00 C ATOM 676 C VAL B 118 7.942 -7.130 -5.939 1.00 15.00 C ATOM 677 O VAL B 118 8.633 -7.909 -6.596 1.00 15.00 O ATOM 678 CB VAL B 118 9.628 -6.134 -4.370 1.00 15.00 C ATOM 679 CG1 VAL B 118 10.324 -4.852 -3.936 1.00 15.00 C ATOM 680 CG2 VAL B 118 9.067 -6.873 -3.162 1.00 15.00 C ATOM 0 H VAL B 118 6.980 -5.471 -4.022 1.00 15.00 H new ATOM 0 HA VAL B 118 8.958 -5.247 -6.208 1.00 15.00 H new ATOM 0 HB VAL B 118 10.362 -6.781 -4.851 1.00 15.00 H new ATOM 0 HG11 VAL B 118 11.104 -5.089 -3.213 1.00 15.00 H new ATOM 0 HG12 VAL B 118 10.769 -4.368 -4.805 1.00 15.00 H new ATOM 0 HG13 VAL B 118 9.597 -4.180 -3.479 1.00 15.00 H new ATOM 0 HG21 VAL B 118 9.871 -7.077 -2.455 1.00 15.00 H new ATOM 0 HG22 VAL B 118 8.307 -6.258 -2.680 1.00 15.00 H new ATOM 0 HG23 VAL B 118 8.621 -7.813 -3.486 1.00 15.00 H new ATOM 690 N GLU B 119 6.667 -7.352 -5.647 1.00 15.00 N ATOM 691 CA GLU B 119 5.960 -8.537 -6.099 1.00 15.00 C ATOM 692 C GLU B 119 5.058 -8.185 -7.278 1.00 15.00 C ATOM 693 O GLU B 119 4.069 -7.460 -7.118 1.00 15.00 O ATOM 694 CB GLU B 119 5.107 -9.134 -4.968 1.00 15.00 C ATOM 695 CG GLU B 119 5.576 -8.774 -3.563 1.00 15.00 C ATOM 696 CD GLU B 119 4.990 -7.460 -3.068 1.00 15.00 C ATOM 697 OE1 GLU B 119 5.419 -6.386 -3.546 1.00 15.00 O1- ATOM 698 OE2 GLU B 119 4.085 -7.502 -2.212 1.00 15.00 O ATOM 0 H GLU B 119 6.097 -6.715 -5.091 1.00 15.00 H new ATOM 0 HA GLU B 119 6.700 -9.276 -6.407 1.00 15.00 H new ATOM 0 HB2 GLU B 119 4.077 -8.798 -5.091 1.00 15.00 H new ATOM 0 HB3 GLU B 119 5.102 -10.219 -5.068 1.00 15.00 H new ATOM 0 HG2 GLU B 119 5.298 -9.573 -2.876 1.00 15.00 H new ATOM 0 HG3 GLU B 119 6.664 -8.709 -3.553 1.00 15.00 H new