USER MOD reduce.3.24.130724 H: found=0, std=0, add=282, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 281 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 23 ASN : amide:sc= 0.851 K(o=0.85,f=-15!) USER MOD Set 1.2: A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 GLY N :NH3+ -124:sc= 0.884 (180deg=-0.112) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ -172:sc= 1.18 (180deg=1.04) USER MOD Single : A 12 MET CE :methyl 145:sc= -0.0526 (180deg=-0.285) USER MOD Single : A 13 SER OG : rot 79:sc= 1.75 USER MOD Single : A 15 SER OG : rot -59:sc= 1.23 USER MOD Single : A 16 SER OG : rot -33:sc= 0.089 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0.164 USER MOD Single : A 24 HIS : no HD1:sc= -1.95 K(o=-2,f=-0.48) USER MOD Single : A 27 ASN : amide:sc= 0.686 K(o=0.69,f=-0.03) USER MOD Single : A 29 SER OG : rot 179:sc= 0.114 USER MOD Single : A 30 GLN : amide:sc= 1.17 K(o=1.2,f=0) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -10.174 5.368 1.453 1.00 1.00 N ATOM 2 CA GLY A 1 -11.336 4.600 0.996 1.00 1.00 C ATOM 3 C GLY A 1 -11.345 4.424 -0.507 1.00 1.00 C ATOM 4 O GLY A 1 -11.175 3.310 -1.000 1.00 1.00 O ATOM 0 H1 GLY A 1 -9.647 4.814 2.157 1.00 1.00 H new ATOM 0 H2 GLY A 1 -9.556 5.577 0.643 1.00 1.00 H new ATOM 0 H3 GLY A 1 -10.494 6.259 1.883 1.00 1.00 H new ATOM 0 HA2 GLY A 1 -11.335 3.621 1.475 1.00 1.00 H new ATOM 0 HA3 GLY A 1 -12.250 5.106 1.307 1.00 1.00 H new ATOM 10 N SER A 2 -11.592 5.487 -1.270 1.00 1.00 N ATOM 11 CA SER A 2 -11.526 5.406 -2.724 1.00 1.00 C ATOM 12 C SER A 2 -10.072 5.218 -3.176 1.00 1.00 C ATOM 13 O SER A 2 -9.142 5.508 -2.416 1.00 1.00 O ATOM 14 CB SER A 2 -12.154 6.662 -3.314 1.00 1.00 C ATOM 15 OG SER A 2 -13.508 6.781 -2.902 1.00 1.00 O ATOM 0 H SER A 2 -11.838 6.408 -0.907 1.00 1.00 H new ATOM 0 HA SER A 2 -12.085 4.542 -3.084 1.00 1.00 H new ATOM 0 HB2 SER A 2 -11.592 7.540 -2.996 1.00 1.00 H new ATOM 0 HB3 SER A 2 -12.100 6.626 -4.402 1.00 1.00 H new ATOM 0 HG SER A 2 -13.897 7.594 -3.288 1.00 1.00 H new ATOM 21 N LYS A 3 -9.876 4.721 -4.404 1.00 1.00 N ATOM 22 CA LYS A 3 -8.652 4.110 -4.939 1.00 1.00 C ATOM 23 C LYS A 3 -8.188 2.920 -4.106 1.00 1.00 C ATOM 24 O LYS A 3 -8.120 1.822 -4.661 1.00 1.00 O ATOM 25 CB LYS A 3 -7.508 5.120 -5.178 1.00 1.00 C ATOM 26 CG LYS A 3 -7.522 5.825 -6.548 1.00 1.00 C ATOM 27 CD LYS A 3 -6.805 5.079 -7.687 1.00 1.00 C ATOM 28 CE LYS A 3 -7.583 3.851 -8.161 1.00 1.00 C ATOM 29 NZ LYS A 3 -6.935 3.139 -9.280 1.00 1.00 N ATOM 0 H LYS A 3 -10.622 4.736 -5.100 1.00 1.00 H new ATOM 0 HA LYS A 3 -8.928 3.733 -5.924 1.00 1.00 H new ATOM 0 HB2 LYS A 3 -7.548 5.880 -4.397 1.00 1.00 H new ATOM 0 HB3 LYS A 3 -6.557 4.599 -5.067 1.00 1.00 H new ATOM 0 HG2 LYS A 3 -8.559 5.989 -6.841 1.00 1.00 H new ATOM 0 HG3 LYS A 3 -7.063 6.807 -6.436 1.00 1.00 H new ATOM 0 HD2 LYS A 3 -6.658 5.759 -8.526 1.00 1.00 H new ATOM 0 HD3 LYS A 3 -5.816 4.771 -7.349 1.00 1.00 H new ATOM 0 HE2 LYS A 3 -7.705 3.163 -7.325 1.00 1.00 H new ATOM 0 HE3 LYS A 3 -8.582 4.160 -8.467 1.00 1.00 H new ATOM 0 HZ1 LYS A 3 -7.514 2.319 -9.551 1.00 1.00 H new ATOM 0 HZ2 LYS A 3 -6.842 3.781 -10.093 1.00 1.00 H new ATOM 0 HZ3 LYS A 3 -5.992 2.815 -8.985 1.00 1.00 H new ATOM 43 N LEU A 4 -7.830 3.134 -2.840 1.00 1.00 N ATOM 44 CA LEU A 4 -7.224 2.162 -1.947 1.00 1.00 C ATOM 45 C LEU A 4 -8.284 1.736 -0.890 1.00 1.00 C ATOM 46 O LEU A 4 -8.672 2.565 -0.070 1.00 1.00 O ATOM 47 CB LEU A 4 -5.872 2.713 -1.410 1.00 1.00 C ATOM 48 CG LEU A 4 -4.663 1.894 -1.923 1.00 1.00 C ATOM 49 CD1 LEU A 4 -4.539 1.994 -3.439 1.00 1.00 C ATOM 50 CD2 LEU A 4 -3.265 2.297 -1.439 1.00 1.00 C ATOM 0 H LEU A 4 -7.965 4.040 -2.392 1.00 1.00 H new ATOM 0 HA LEU A 4 -6.942 1.238 -2.452 1.00 1.00 H new ATOM 0 HB2 LEU A 4 -5.759 3.754 -1.714 1.00 1.00 H new ATOM 0 HB3 LEU A 4 -5.883 2.698 -0.320 1.00 1.00 H new ATOM 0 HG LEU A 4 -4.906 0.909 -1.524 1.00 1.00 H new ATOM 0 HD11 LEU A 4 -3.682 1.410 -3.773 1.00 1.00 H new ATOM 0 HD12 LEU A 4 -5.446 1.607 -3.905 1.00 1.00 H new ATOM 0 HD13 LEU A 4 -4.401 3.037 -3.725 1.00 1.00 H new ATOM 0 HD21 LEU A 4 -2.522 1.634 -1.882 1.00 1.00 H new ATOM 0 HD22 LEU A 4 -3.059 3.325 -1.738 1.00 1.00 H new ATOM 0 HD23 LEU A 4 -3.220 2.219 -0.353 1.00 1.00 H new ATOM 62 N PRO A 5 -8.817 0.497 -0.948 1.00 1.00 N ATOM 63 CA PRO A 5 -9.843 -0.075 -0.057 1.00 1.00 C ATOM 64 C PRO A 5 -9.291 -0.538 1.305 1.00 1.00 C ATOM 65 O PRO A 5 -8.085 -0.484 1.519 1.00 1.00 O ATOM 66 CB PRO A 5 -10.379 -1.294 -0.820 1.00 1.00 C ATOM 67 CG PRO A 5 -9.294 -1.702 -1.801 1.00 1.00 C ATOM 68 CD PRO A 5 -8.487 -0.427 -2.009 1.00 1.00 C ATOM 0 HA PRO A 5 -10.595 0.679 0.175 1.00 1.00 H new ATOM 0 HB2 PRO A 5 -10.609 -2.110 -0.135 1.00 1.00 H new ATOM 0 HB3 PRO A 5 -11.303 -1.048 -1.344 1.00 1.00 H new ATOM 0 HG2 PRO A 5 -8.675 -2.505 -1.401 1.00 1.00 H new ATOM 0 HG3 PRO A 5 -9.718 -2.063 -2.738 1.00 1.00 H new ATOM 0 HD2 PRO A 5 -7.420 -0.648 -2.002 1.00 1.00 H new ATOM 0 HD3 PRO A 5 -8.715 0.013 -2.980 1.00 1.00 H new ATOM 76 N PRO A 6 -10.106 -1.080 2.236 1.00 1.00 N ATOM 77 CA PRO A 6 -9.556 -1.906 3.311 1.00 1.00 C ATOM 78 C PRO A 6 -8.808 -3.124 2.738 1.00 1.00 C ATOM 79 O PRO A 6 -8.990 -3.485 1.573 1.00 1.00 O ATOM 80 CB PRO A 6 -10.754 -2.331 4.166 1.00 1.00 C ATOM 81 CG PRO A 6 -11.934 -2.260 3.199 1.00 1.00 C ATOM 82 CD PRO A 6 -11.564 -1.118 2.255 1.00 1.00 C ATOM 0 HA PRO A 6 -8.826 -1.359 3.907 1.00 1.00 H new ATOM 0 HB2 PRO A 6 -10.624 -3.337 4.565 1.00 1.00 H new ATOM 0 HB3 PRO A 6 -10.894 -1.665 5.018 1.00 1.00 H new ATOM 0 HG2 PRO A 6 -12.066 -3.198 2.660 1.00 1.00 H new ATOM 0 HG3 PRO A 6 -12.869 -2.059 3.723 1.00 1.00 H new ATOM 0 HD2 PRO A 6 -11.964 -1.290 1.256 1.00 1.00 H new ATOM 0 HD3 PRO A 6 -11.976 -0.171 2.605 1.00 1.00 H new ATOM 90 N GLY A 7 -7.986 -3.789 3.558 1.00 1.00 N ATOM 91 CA GLY A 7 -7.285 -5.005 3.152 1.00 1.00 C ATOM 92 C GLY A 7 -5.871 -4.743 2.619 1.00 1.00 C ATOM 93 O GLY A 7 -5.466 -5.359 1.634 1.00 1.00 O ATOM 0 H GLY A 7 -7.791 -3.498 4.516 1.00 1.00 H new ATOM 0 HA2 GLY A 7 -7.225 -5.682 4.004 1.00 1.00 H new ATOM 0 HA3 GLY A 7 -7.867 -5.512 2.382 1.00 1.00 H new ATOM 97 N TRP A 8 -5.113 -3.821 3.232 1.00 1.00 N ATOM 98 CA TRP A 8 -3.827 -3.377 2.712 1.00 1.00 C ATOM 99 C TRP A 8 -2.723 -3.407 3.744 1.00 1.00 C ATOM 100 O TRP A 8 -2.837 -2.804 4.812 1.00 1.00 O ATOM 101 CB TRP A 8 -3.959 -1.969 2.146 1.00 1.00 C ATOM 102 CG TRP A 8 -4.651 -1.908 0.827 1.00 1.00 C ATOM 103 CD1 TRP A 8 -5.935 -2.249 0.587 1.00 1.00 C ATOM 104 CD2 TRP A 8 -4.084 -1.577 -0.473 1.00 1.00 C ATOM 105 NE1 TRP A 8 -6.163 -2.221 -0.758 1.00 1.00 N ATOM 106 CE2 TRP A 8 -5.073 -1.789 -1.468 1.00 1.00 C ATOM 107 CE3 TRP A 8 -2.827 -1.143 -0.926 1.00 1.00 C ATOM 108 CZ2 TRP A 8 -4.840 -1.569 -2.830 1.00 1.00 C ATOM 109 CZ3 TRP A 8 -2.553 -0.997 -2.300 1.00 1.00 C ATOM 110 CH2 TRP A 8 -3.555 -1.211 -3.256 1.00 1.00 C ATOM 0 H TRP A 8 -5.383 -3.366 4.104 1.00 1.00 H new ATOM 0 HA TRP A 8 -3.546 -4.080 1.928 1.00 1.00 H new ATOM 0 HB2 TRP A 8 -4.504 -1.351 2.860 1.00 1.00 H new ATOM 0 HB3 TRP A 8 -2.964 -1.535 2.043 1.00 1.00 H new ATOM 0 HD1 TRP A 8 -6.666 -2.504 1.340 1.00 1.00 H new ATOM 0 HE1 TRP A 8 -7.047 -2.492 -1.188 1.00 1.00 H new ATOM 0 HE3 TRP A 8 -2.055 -0.917 -0.206 1.00 1.00 H new ATOM 0 HZ2 TRP A 8 -5.643 -1.674 -3.545 1.00 1.00 H new ATOM 0 HZ3 TRP A 8 -1.560 -0.717 -2.620 1.00 1.00 H new ATOM 0 HH2 TRP A 8 -3.339 -1.101 -4.308 1.00 1.00 H new ATOM 121 N GLU A 9 -1.629 -4.062 3.381 1.00 1.00 N ATOM 122 CA GLU A 9 -0.347 -3.993 4.062 1.00 1.00 C ATOM 123 C GLU A 9 0.274 -2.632 3.777 1.00 1.00 C ATOM 124 O GLU A 9 0.286 -2.166 2.629 1.00 1.00 O ATOM 125 CB GLU A 9 0.593 -5.073 3.522 1.00 1.00 C ATOM 126 CG GLU A 9 0.371 -6.443 4.171 1.00 1.00 C ATOM 127 CD GLU A 9 1.092 -6.615 5.514 1.00 1.00 C ATOM 128 OE1 GLU A 9 1.659 -5.644 6.066 1.00 1.00 O ATOM 129 OE2 GLU A 9 1.129 -7.766 6.007 1.00 1.00 O ATOM 0 H GLU A 9 -1.612 -4.681 2.570 1.00 1.00 H new ATOM 0 HA GLU A 9 -0.495 -4.142 5.132 1.00 1.00 H new ATOM 0 HB2 GLU A 9 0.454 -5.161 2.445 1.00 1.00 H new ATOM 0 HB3 GLU A 9 1.625 -4.763 3.686 1.00 1.00 H new ATOM 0 HG2 GLU A 9 -0.698 -6.595 4.321 1.00 1.00 H new ATOM 0 HG3 GLU A 9 0.710 -7.219 3.485 1.00 1.00 H new ATOM 136 N LYS A 10 0.824 -2.008 4.813 1.00 1.00 N ATOM 137 CA LYS A 10 1.636 -0.805 4.684 1.00 1.00 C ATOM 138 C LYS A 10 3.078 -1.287 4.603 1.00 1.00 C ATOM 139 O LYS A 10 3.823 -1.228 5.579 1.00 1.00 O ATOM 140 CB LYS A 10 1.331 0.175 5.839 1.00 1.00 C ATOM 141 CG LYS A 10 -0.174 0.360 6.118 1.00 1.00 C ATOM 142 CD LYS A 10 -1.002 0.752 4.883 1.00 1.00 C ATOM 143 CE LYS A 10 -2.512 0.806 5.103 1.00 1.00 C ATOM 144 NZ LYS A 10 -3.029 -0.291 5.947 1.00 1.00 N ATOM 0 H LYS A 10 0.717 -2.327 5.776 1.00 1.00 H new ATOM 0 HA LYS A 10 1.416 -0.224 3.788 1.00 1.00 H new ATOM 0 HB2 LYS A 10 1.817 -0.184 6.746 1.00 1.00 H new ATOM 0 HB3 LYS A 10 1.769 1.145 5.605 1.00 1.00 H new ATOM 0 HG2 LYS A 10 -0.572 -0.568 6.529 1.00 1.00 H new ATOM 0 HG3 LYS A 10 -0.298 1.127 6.883 1.00 1.00 H new ATOM 0 HD2 LYS A 10 -0.666 1.729 4.536 1.00 1.00 H new ATOM 0 HD3 LYS A 10 -0.793 0.041 4.084 1.00 1.00 H new ATOM 0 HE2 LYS A 10 -2.769 1.760 5.564 1.00 1.00 H new ATOM 0 HE3 LYS A 10 -3.013 0.775 4.135 1.00 1.00 H new ATOM 0 HZ1 LYS A 10 -4.069 -0.271 5.943 1.00 1.00 H new ATOM 0 HZ2 LYS A 10 -2.698 -1.203 5.572 1.00 1.00 H new ATOM 0 HZ3 LYS A 10 -2.684 -0.172 6.921 1.00 1.00 H new ATOM 158 N ARG A 11 3.437 -1.876 3.463 1.00 1.00 N ATOM 159 CA ARG A 11 4.702 -2.580 3.298 1.00 1.00 C ATOM 160 C ARG A 11 5.741 -1.598 2.787 1.00 1.00 C ATOM 161 O ARG A 11 5.385 -0.535 2.289 1.00 1.00 O ATOM 162 CB ARG A 11 4.494 -3.766 2.346 1.00 1.00 C ATOM 163 CG ARG A 11 5.613 -4.809 2.447 1.00 1.00 C ATOM 164 CD ARG A 11 5.205 -6.169 1.862 1.00 1.00 C ATOM 165 NE ARG A 11 6.337 -7.106 1.934 1.00 1.00 N ATOM 166 CZ ARG A 11 7.443 -7.002 1.190 1.00 1.00 C ATOM 167 NH1 ARG A 11 7.403 -6.355 0.037 1.00 1.00 N ATOM 168 NH2 ARG A 11 8.590 -7.511 1.614 1.00 1.00 N ATOM 0 H ARG A 11 2.854 -1.877 2.626 1.00 1.00 H new ATOM 0 HA ARG A 11 5.061 -2.981 4.246 1.00 1.00 H new ATOM 0 HB2 ARG A 11 3.539 -4.241 2.568 1.00 1.00 H new ATOM 0 HB3 ARG A 11 4.437 -3.399 1.321 1.00 1.00 H new ATOM 0 HG2 ARG A 11 6.496 -4.442 1.923 1.00 1.00 H new ATOM 0 HG3 ARG A 11 5.893 -4.936 3.493 1.00 1.00 H new ATOM 0 HD2 ARG A 11 4.354 -6.571 2.412 1.00 1.00 H new ATOM 0 HD3 ARG A 11 4.887 -6.048 0.826 1.00 1.00 H new ATOM 0 HE ARG A 11 6.274 -7.883 2.592 1.00 1.00 H new ATOM 0 HH11 ARG A 11 6.530 -5.937 -0.283 1.00 1.00 H new ATOM 0 HH12 ARG A 11 8.246 -6.274 -0.532 1.00 1.00 H new ATOM 0 HH21 ARG A 11 8.635 -7.987 2.515 1.00 1.00 H new ATOM 0 HH22 ARG A 11 9.429 -7.427 1.040 1.00 1.00 H new ATOM 182 N MET A 12 7.021 -1.949 2.881 1.00 1.00 N ATOM 183 CA MET A 12 8.095 -1.071 2.424 1.00 1.00 C ATOM 184 C MET A 12 8.584 -1.498 1.040 1.00 1.00 C ATOM 185 O MET A 12 8.537 -2.675 0.678 1.00 1.00 O ATOM 186 CB MET A 12 9.225 -0.983 3.456 1.00 1.00 C ATOM 187 CG MET A 12 8.761 -0.229 4.706 1.00 1.00 C ATOM 188 SD MET A 12 9.984 0.002 6.036 1.00 1.00 S ATOM 189 CE MET A 12 11.396 0.739 5.169 1.00 1.00 C ATOM 0 H MET A 12 7.340 -2.836 3.270 1.00 1.00 H new ATOM 0 HA MET A 12 7.700 -0.060 2.325 1.00 1.00 H new ATOM 0 HB2 MET A 12 9.552 -1.986 3.731 1.00 1.00 H new ATOM 0 HB3 MET A 12 10.085 -0.476 3.018 1.00 1.00 H new ATOM 0 HG2 MET A 12 8.408 0.755 4.396 1.00 1.00 H new ATOM 0 HG3 MET A 12 7.904 -0.759 5.122 1.00 1.00 H new ATOM 0 HE1 MET A 12 11.892 1.455 5.824 1.00 1.00 H new ATOM 0 HE2 MET A 12 12.100 -0.044 4.889 1.00 1.00 H new ATOM 0 HE3 MET A 12 11.046 1.250 4.272 1.00 1.00 H new ATOM 199 N SER A 13 9.055 -0.534 0.245 1.00 1.00 N ATOM 200 CA SER A 13 9.317 -0.726 -1.183 1.00 1.00 C ATOM 201 C SER A 13 10.665 -1.375 -1.504 1.00 1.00 C ATOM 202 O SER A 13 11.063 -1.424 -2.666 1.00 1.00 O ATOM 203 CB SER A 13 9.102 0.612 -1.912 1.00 1.00 C ATOM 204 OG SER A 13 8.529 0.425 -3.193 1.00 1.00 O ATOM 0 H SER A 13 9.266 0.407 0.576 1.00 1.00 H new ATOM 0 HA SER A 13 8.601 -1.460 -1.554 1.00 1.00 H new ATOM 0 HB2 SER A 13 8.454 1.252 -1.314 1.00 1.00 H new ATOM 0 HB3 SER A 13 10.056 1.129 -2.012 1.00 1.00 H new ATOM 0 HG SER A 13 7.567 0.263 -3.101 1.00 1.00 H new ATOM 210 N ARG A 14 11.382 -1.860 -0.489 1.00 1.00 N ATOM 211 CA ARG A 14 12.765 -2.358 -0.557 1.00 1.00 C ATOM 212 C ARG A 14 13.734 -1.405 -1.268 1.00 1.00 C ATOM 213 O ARG A 14 14.849 -1.801 -1.611 1.00 1.00 O ATOM 214 CB ARG A 14 12.786 -3.764 -1.176 1.00 1.00 C ATOM 215 CG ARG A 14 13.906 -4.627 -0.583 1.00 1.00 C ATOM 216 CD ARG A 14 14.099 -5.888 -1.420 1.00 1.00 C ATOM 217 NE ARG A 14 15.305 -6.629 -1.023 1.00 1.00 N ATOM 218 CZ ARG A 14 15.917 -7.536 -1.796 1.00 1.00 C ATOM 219 NH1 ARG A 14 15.388 -7.865 -2.972 1.00 1.00 N ATOM 220 NH2 ARG A 14 17.048 -8.109 -1.401 1.00 1.00 N ATOM 0 H ARG A 14 10.997 -1.921 0.454 1.00 1.00 H new ATOM 0 HA ARG A 14 13.133 -2.414 0.468 1.00 1.00 H new ATOM 0 HB2 ARG A 14 11.825 -4.250 -1.009 1.00 1.00 H new ATOM 0 HB3 ARG A 14 12.920 -3.685 -2.255 1.00 1.00 H new ATOM 0 HG2 ARG A 14 14.835 -4.058 -0.550 1.00 1.00 H new ATOM 0 HG3 ARG A 14 13.661 -4.897 0.444 1.00 1.00 H new ATOM 0 HD2 ARG A 14 13.226 -6.532 -1.314 1.00 1.00 H new ATOM 0 HD3 ARG A 14 14.169 -5.617 -2.474 1.00 1.00 H new ATOM 0 HE ARG A 14 15.700 -6.441 -0.102 1.00 1.00 H new ATOM 0 HH11 ARG A 14 14.520 -7.427 -3.281 1.00 1.00 H new ATOM 0 HH12 ARG A 14 15.850 -8.555 -3.564 1.00 1.00 H new ATOM 0 HH21 ARG A 14 17.459 -7.860 -0.501 1.00 1.00 H new ATOM 0 HH22 ARG A 14 17.506 -8.798 -1.997 1.00 1.00 H new ATOM 234 N SER A 15 13.334 -0.163 -1.511 1.00 1.00 N ATOM 235 CA SER A 15 13.997 0.813 -2.303 1.00 1.00 C ATOM 236 C SER A 15 13.521 2.174 -1.803 1.00 1.00 C ATOM 237 O SER A 15 12.317 2.371 -1.601 1.00 1.00 O ATOM 238 CB SER A 15 13.730 0.535 -3.793 1.00 1.00 C ATOM 239 OG SER A 15 12.347 0.444 -4.090 1.00 1.00 O ATOM 0 H SER A 15 12.464 0.196 -1.118 1.00 1.00 H new ATOM 0 HA SER A 15 15.083 0.785 -2.208 1.00 1.00 H new ATOM 0 HB2 SER A 15 14.175 1.329 -4.393 1.00 1.00 H new ATOM 0 HB3 SER A 15 14.222 -0.395 -4.079 1.00 1.00 H new ATOM 0 HG SER A 15 11.946 -0.277 -3.561 1.00 1.00 H new ATOM 245 N SER A 16 14.476 3.059 -1.523 1.00 1.00 N ATOM 246 CA SER A 16 14.402 4.347 -0.844 1.00 1.00 C ATOM 247 C SER A 16 13.793 4.350 0.570 1.00 1.00 C ATOM 248 O SER A 16 14.256 5.127 1.407 1.00 1.00 O ATOM 249 CB SER A 16 13.796 5.391 -1.781 1.00 1.00 C ATOM 250 OG SER A 16 12.384 5.417 -1.716 1.00 1.00 O ATOM 0 H SER A 16 15.437 2.863 -1.802 1.00 1.00 H new ATOM 0 HA SER A 16 15.433 4.623 -0.621 1.00 1.00 H new ATOM 0 HB2 SER A 16 14.187 6.376 -1.525 1.00 1.00 H new ATOM 0 HB3 SER A 16 14.106 5.181 -2.805 1.00 1.00 H new ATOM 0 HG SER A 16 12.048 4.513 -1.540 1.00 1.00 H new ATOM 256 N GLY A 17 12.786 3.517 0.854 1.00 1.00 N ATOM 257 CA GLY A 17 12.175 3.340 2.167 1.00 1.00 C ATOM 258 C GLY A 17 10.683 3.625 2.250 1.00 1.00 C ATOM 259 O GLY A 17 10.097 3.443 3.317 1.00 1.00 O ATOM 0 H GLY A 17 12.360 2.924 0.142 1.00 1.00 H new ATOM 0 HA2 GLY A 17 12.348 2.314 2.491 1.00 1.00 H new ATOM 0 HA3 GLY A 17 12.689 3.989 2.876 1.00 1.00 H new ATOM 263 N ARG A 18 10.044 4.045 1.156 1.00 1.00 N ATOM 264 CA ARG A 18 8.610 4.337 1.152 1.00 1.00 C ATOM 265 C ARG A 18 7.800 3.166 1.640 1.00 1.00 C ATOM 266 O ARG A 18 8.166 2.008 1.426 1.00 1.00 O ATOM 267 CB ARG A 18 8.124 4.611 -0.264 1.00 1.00 C ATOM 268 CG ARG A 18 8.550 6.006 -0.753 1.00 1.00 C ATOM 269 CD ARG A 18 8.659 6.151 -2.271 1.00 1.00 C ATOM 270 NE ARG A 18 9.754 5.342 -2.825 1.00 1.00 N ATOM 271 CZ ARG A 18 10.158 5.318 -4.097 1.00 1.00 C ATOM 272 NH1 ARG A 18 9.552 6.061 -5.016 1.00 1.00 N ATOM 273 NH2 ARG A 18 11.190 4.553 -4.425 1.00 1.00 N ATOM 0 H ARG A 18 10.501 4.191 0.256 1.00 1.00 H new ATOM 0 HA ARG A 18 8.478 5.200 1.805 1.00 1.00 H new ATOM 0 HB2 ARG A 18 8.521 3.852 -0.938 1.00 1.00 H new ATOM 0 HB3 ARG A 18 7.038 4.530 -0.298 1.00 1.00 H new ATOM 0 HG2 ARG A 18 7.833 6.739 -0.383 1.00 1.00 H new ATOM 0 HG3 ARG A 18 9.515 6.252 -0.309 1.00 1.00 H new ATOM 0 HD2 ARG A 18 7.718 5.851 -2.732 1.00 1.00 H new ATOM 0 HD3 ARG A 18 8.819 7.199 -2.524 1.00 1.00 H new ATOM 0 HE ARG A 18 10.255 4.739 -2.173 1.00 1.00 H new ATOM 0 HH11 ARG A 18 8.768 6.659 -4.753 1.00 1.00 H new ATOM 0 HH12 ARG A 18 9.870 6.034 -5.985 1.00 1.00 H new ATOM 0 HH21 ARG A 18 11.660 3.997 -3.711 1.00 1.00 H new ATOM 0 HH22 ARG A 18 11.514 4.521 -5.392 1.00 1.00 H new ATOM 287 N VAL A 19 6.615 3.504 2.125 1.00 1.00 N ATOM 288 CA VAL A 19 5.618 2.576 2.582 1.00 1.00 C ATOM 289 C VAL A 19 4.568 2.502 1.470 1.00 1.00 C ATOM 290 O VAL A 19 3.406 2.859 1.645 1.00 1.00 O ATOM 291 CB VAL A 19 5.194 2.980 4.008 1.00 1.00 C ATOM 292 CG1 VAL A 19 4.349 4.253 4.143 1.00 1.00 C ATOM 293 CG2 VAL A 19 4.492 1.817 4.707 1.00 1.00 C ATOM 0 H VAL A 19 6.319 4.476 2.210 1.00 1.00 H new ATOM 0 HA VAL A 19 5.938 1.544 2.725 1.00 1.00 H new ATOM 0 HB VAL A 19 6.137 3.228 4.495 1.00 1.00 H new ATOM 0 HG11 VAL A 19 4.118 4.426 5.194 1.00 1.00 H new ATOM 0 HG12 VAL A 19 4.906 5.103 3.749 1.00 1.00 H new ATOM 0 HG13 VAL A 19 3.422 4.136 3.582 1.00 1.00 H new ATOM 0 HG21 VAL A 19 4.200 2.120 5.712 1.00 1.00 H new ATOM 0 HG22 VAL A 19 3.605 1.534 4.141 1.00 1.00 H new ATOM 0 HG23 VAL A 19 5.170 0.966 4.767 1.00 1.00 H new ATOM 303 N TYR A 20 5.014 2.157 0.257 1.00 1.00 N ATOM 304 CA TYR A 20 4.116 1.893 -0.859 1.00 1.00 C ATOM 305 C TYR A 20 3.143 0.792 -0.401 1.00 1.00 C ATOM 306 O TYR A 20 3.516 -0.302 0.025 1.00 1.00 O ATOM 307 CB TYR A 20 4.887 1.641 -2.179 1.00 1.00 C ATOM 308 CG TYR A 20 5.458 0.263 -2.437 1.00 1.00 C ATOM 309 CD1 TYR A 20 5.901 -0.506 -1.362 1.00 1.00 C ATOM 310 CD2 TYR A 20 5.522 -0.270 -3.738 1.00 1.00 C ATOM 311 CE1 TYR A 20 6.181 -1.868 -1.518 1.00 1.00 C ATOM 312 CE2 TYR A 20 5.926 -1.607 -3.925 1.00 1.00 C ATOM 313 CZ TYR A 20 6.206 -2.422 -2.806 1.00 1.00 C ATOM 314 OH TYR A 20 6.520 -3.732 -2.946 1.00 1.00 O ATOM 0 H TYR A 20 6.003 2.055 0.028 1.00 1.00 H new ATOM 0 HA TYR A 20 3.514 2.763 -1.123 1.00 1.00 H new ATOM 0 HB2 TYR A 20 4.216 1.880 -3.004 1.00 1.00 H new ATOM 0 HB3 TYR A 20 5.711 2.353 -2.221 1.00 1.00 H new ATOM 0 HD1 TYR A 20 6.030 -0.044 -0.395 1.00 1.00 H new ATOM 0 HD2 TYR A 20 5.263 0.343 -4.589 1.00 1.00 H new ATOM 0 HE1 TYR A 20 6.376 -2.487 -0.655 1.00 1.00 H new ATOM 0 HE2 TYR A 20 6.021 -2.008 -4.923 1.00 1.00 H new ATOM 0 HH TYR A 20 6.496 -3.975 -3.895 1.00 1.00 H new ATOM 324 N TYR A 21 1.873 1.133 -0.320 1.00 1.00 N ATOM 325 CA TYR A 21 0.864 0.236 0.209 1.00 1.00 C ATOM 326 C TYR A 21 0.752 -0.899 -0.795 1.00 1.00 C ATOM 327 O TYR A 21 0.731 -0.592 -1.978 1.00 1.00 O ATOM 328 CB TYR A 21 -0.419 1.049 0.364 1.00 1.00 C ATOM 329 CG TYR A 21 -0.195 2.372 1.052 1.00 1.00 C ATOM 330 CD1 TYR A 21 0.407 2.353 2.304 1.00 1.00 C ATOM 331 CD2 TYR A 21 -0.481 3.606 0.439 1.00 1.00 C ATOM 332 CE1 TYR A 21 0.631 3.543 2.979 1.00 1.00 C ATOM 333 CE2 TYR A 21 -0.279 4.815 1.139 1.00 1.00 C ATOM 334 CZ TYR A 21 0.264 4.785 2.439 1.00 1.00 C ATOM 335 OH TYR A 21 0.421 5.912 3.187 1.00 1.00 O ATOM 0 H TYR A 21 1.511 2.039 -0.618 1.00 1.00 H new ATOM 0 HA TYR A 21 1.094 -0.191 1.185 1.00 1.00 H new ATOM 0 HB2 TYR A 21 -0.852 1.226 -0.620 1.00 1.00 H new ATOM 0 HB3 TYR A 21 -1.145 0.468 0.932 1.00 1.00 H new ATOM 0 HD1 TYR A 21 0.700 1.414 2.750 1.00 1.00 H new ATOM 0 HD2 TYR A 21 -0.857 3.628 -0.573 1.00 1.00 H new ATOM 0 HE1 TYR A 21 1.102 3.513 3.950 1.00 1.00 H new ATOM 0 HE2 TYR A 21 -0.539 5.758 0.681 1.00 1.00 H new ATOM 0 HH TYR A 21 0.122 6.691 2.672 1.00 1.00 H new ATOM 345 N PHE A 22 0.724 -2.169 -0.381 1.00 1.00 N ATOM 346 CA PHE A 22 0.908 -3.308 -1.299 1.00 1.00 C ATOM 347 C PHE A 22 -0.328 -4.214 -1.388 1.00 1.00 C ATOM 348 O PHE A 22 -0.306 -5.248 -2.052 1.00 1.00 O ATOM 349 CB PHE A 22 2.274 -3.991 -1.041 1.00 1.00 C ATOM 350 CG PHE A 22 2.301 -5.509 -1.006 1.00 1.00 C ATOM 351 CD1 PHE A 22 2.412 -6.254 -2.198 1.00 1.00 C ATOM 352 CD2 PHE A 22 2.174 -6.181 0.222 1.00 1.00 C ATOM 353 CE1 PHE A 22 2.382 -7.660 -2.153 1.00 1.00 C ATOM 354 CE2 PHE A 22 2.126 -7.585 0.266 1.00 1.00 C ATOM 355 CZ PHE A 22 2.225 -8.323 -0.923 1.00 1.00 C ATOM 0 H PHE A 22 0.575 -2.440 0.591 1.00 1.00 H new ATOM 0 HA PHE A 22 0.975 -2.945 -2.325 1.00 1.00 H new ATOM 0 HB2 PHE A 22 2.968 -3.660 -1.814 1.00 1.00 H new ATOM 0 HB3 PHE A 22 2.659 -3.625 -0.089 1.00 1.00 H new ATOM 0 HD1 PHE A 22 2.520 -5.746 -3.145 1.00 1.00 H new ATOM 0 HD2 PHE A 22 2.113 -5.614 1.139 1.00 1.00 H new ATOM 0 HE1 PHE A 22 2.480 -8.231 -3.065 1.00 1.00 H new ATOM 0 HE2 PHE A 22 2.013 -8.094 1.212 1.00 1.00 H new ATOM 0 HZ PHE A 22 2.181 -9.402 -0.894 1.00 1.00 H new ATOM 365 N ASN A 23 -1.453 -3.805 -0.790 1.00 1.00 N ATOM 366 CA ASN A 23 -2.641 -4.642 -0.597 1.00 1.00 C ATOM 367 C ASN A 23 -2.209 -5.901 0.182 1.00 1.00 C ATOM 368 O ASN A 23 -1.104 -5.955 0.718 1.00 1.00 O ATOM 369 CB ASN A 23 -3.290 -4.896 -1.972 1.00 1.00 C ATOM 370 CG ASN A 23 -4.760 -5.275 -1.939 1.00 1.00 C ATOM 371 OD1 ASN A 23 -5.153 -6.233 -1.301 1.00 1.00 O ATOM 372 ND2 ASN A 23 -5.606 -4.607 -2.694 1.00 1.00 N ATOM 0 H ASN A 23 -1.564 -2.861 -0.419 1.00 1.00 H new ATOM 0 HA ASN A 23 -3.417 -4.167 0.004 1.00 1.00 H new ATOM 0 HB2 ASN A 23 -3.177 -3.998 -2.579 1.00 1.00 H new ATOM 0 HB3 ASN A 23 -2.739 -5.691 -2.474 1.00 1.00 H new ATOM 0 HD21 ASN A 23 -6.584 -4.894 -2.741 1.00 1.00 H new ATOM 0 HD22 ASN A 23 -5.284 -3.802 -3.232 1.00 1.00 H new ATOM 379 N HIS A 24 -3.066 -6.892 0.348 1.00 1.00 N ATOM 380 CA HIS A 24 -2.729 -8.248 0.641 1.00 1.00 C ATOM 381 C HIS A 24 -3.780 -9.185 0.030 1.00 1.00 C ATOM 382 O HIS A 24 -3.446 -10.298 -0.360 1.00 1.00 O ATOM 383 CB HIS A 24 -2.613 -8.454 2.135 1.00 1.00 C ATOM 384 CG HIS A 24 -3.791 -8.092 2.995 1.00 1.00 C ATOM 385 ND1 HIS A 24 -3.857 -7.048 3.887 1.00 1.00 N ATOM 386 CD2 HIS A 24 -4.954 -8.803 3.097 1.00 1.00 C ATOM 387 CE1 HIS A 24 -5.067 -7.094 4.464 1.00 1.00 C ATOM 388 NE2 HIS A 24 -5.776 -8.138 4.006 1.00 1.00 N ATOM 0 H HIS A 24 -4.073 -6.749 0.275 1.00 1.00 H new ATOM 0 HA HIS A 24 -1.760 -8.481 0.200 1.00 1.00 H new ATOM 0 HB2 HIS A 24 -2.384 -9.505 2.309 1.00 1.00 H new ATOM 0 HB3 HIS A 24 -1.756 -7.879 2.485 1.00 1.00 H new ATOM 0 HD2 HIS A 24 -5.193 -9.714 2.569 1.00 1.00 H new ATOM 0 HE1 HIS A 24 -5.423 -6.386 5.198 1.00 1.00 H new ATOM 0 HE2 HIS A 24 -6.727 -8.394 4.271 1.00 1.00 H new ATOM 396 N ILE A 25 -5.028 -8.728 -0.103 1.00 1.00 N ATOM 397 CA ILE A 25 -6.111 -9.379 -0.824 1.00 1.00 C ATOM 398 C ILE A 25 -5.674 -9.600 -2.275 1.00 1.00 C ATOM 399 O ILE A 25 -5.634 -10.740 -2.733 1.00 1.00 O ATOM 400 CB ILE A 25 -7.402 -8.527 -0.726 1.00 1.00 C ATOM 401 CG1 ILE A 25 -7.732 -8.084 0.719 1.00 1.00 C ATOM 402 CG2 ILE A 25 -8.589 -9.266 -1.360 1.00 1.00 C ATOM 403 CD1 ILE A 25 -8.030 -9.223 1.694 1.00 1.00 C ATOM 0 H ILE A 25 -5.320 -7.844 0.315 1.00 1.00 H new ATOM 0 HA ILE A 25 -6.335 -10.350 -0.382 1.00 1.00 H new ATOM 0 HB ILE A 25 -7.213 -7.612 -1.288 1.00 1.00 H new ATOM 0 HG12 ILE A 25 -6.893 -7.506 1.106 1.00 1.00 H new ATOM 0 HG13 ILE A 25 -8.593 -7.416 0.690 1.00 1.00 H new ATOM 0 HG21 ILE A 25 -9.485 -8.651 -1.281 1.00 1.00 H new ATOM 0 HG22 ILE A 25 -8.376 -9.463 -2.411 1.00 1.00 H new ATOM 0 HG23 ILE A 25 -8.750 -10.210 -0.839 1.00 1.00 H new ATOM 0 HD11 ILE A 25 -8.249 -8.811 2.679 1.00 1.00 H new ATOM 0 HD12 ILE A 25 -8.890 -9.791 1.339 1.00 1.00 H new ATOM 0 HD13 ILE A 25 -7.164 -9.881 1.761 1.00 1.00 H new ATOM 415 N THR A 26 -5.328 -8.524 -2.989 1.00 1.00 N ATOM 416 CA THR A 26 -5.044 -8.567 -4.422 1.00 1.00 C ATOM 417 C THR A 26 -3.560 -8.306 -4.728 1.00 1.00 C ATOM 418 O THR A 26 -3.156 -8.352 -5.890 1.00 1.00 O ATOM 419 CB THR A 26 -6.019 -7.679 -5.225 1.00 1.00 C ATOM 420 OG1 THR A 26 -5.652 -6.318 -5.311 1.00 1.00 O ATOM 421 CG2 THR A 26 -7.458 -7.707 -4.695 1.00 1.00 C ATOM 0 H THR A 26 -5.237 -7.593 -2.583 1.00 1.00 H new ATOM 0 HA THR A 26 -5.227 -9.585 -4.766 1.00 1.00 H new ATOM 0 HB THR A 26 -5.961 -8.134 -6.214 1.00 1.00 H new ATOM 0 HG1 THR A 26 -6.321 -5.831 -5.836 1.00 1.00 H new ATOM 0 HG21 THR A 26 -8.085 -7.060 -5.309 1.00 1.00 H new ATOM 0 HG22 THR A 26 -7.841 -8.727 -4.735 1.00 1.00 H new ATOM 0 HG23 THR A 26 -7.473 -7.354 -3.664 1.00 1.00 H new ATOM 429 N ASN A 27 -2.741 -8.075 -3.688 1.00 1.00 N ATOM 430 CA ASN A 27 -1.281 -7.927 -3.723 1.00 1.00 C ATOM 431 C ASN A 27 -0.835 -7.034 -4.892 1.00 1.00 C ATOM 432 O ASN A 27 -0.338 -7.526 -5.912 1.00 1.00 O ATOM 433 CB ASN A 27 -0.631 -9.316 -3.772 1.00 1.00 C ATOM 434 CG ASN A 27 -0.992 -10.184 -2.577 1.00 1.00 C ATOM 435 OD1 ASN A 27 -1.804 -11.098 -2.686 1.00 1.00 O ATOM 436 ND2 ASN A 27 -0.455 -9.901 -1.403 1.00 1.00 N ATOM 0 H ASN A 27 -3.107 -7.981 -2.741 1.00 1.00 H new ATOM 0 HA ASN A 27 -0.949 -7.424 -2.815 1.00 1.00 H new ATOM 0 HB2 ASN A 27 -0.937 -9.822 -4.687 1.00 1.00 H new ATOM 0 HB3 ASN A 27 0.452 -9.203 -3.818 1.00 1.00 H new ATOM 0 HD21 ASN A 27 -0.715 -10.444 -0.579 1.00 1.00 H new ATOM 0 HD22 ASN A 27 0.219 -9.140 -1.321 1.00 1.00 H new ATOM 443 N ALA A 28 -1.040 -5.721 -4.768 1.00 1.00 N ATOM 444 CA ALA A 28 -0.828 -4.705 -5.791 1.00 1.00 C ATOM 445 C ALA A 28 -0.353 -3.430 -5.098 1.00 1.00 C ATOM 446 O ALA A 28 -0.974 -3.055 -4.104 1.00 1.00 O ATOM 447 CB ALA A 28 -2.156 -4.439 -6.508 1.00 1.00 C ATOM 0 H ALA A 28 -1.380 -5.318 -3.895 1.00 1.00 H new ATOM 0 HA ALA A 28 -0.086 -5.034 -6.519 1.00 1.00 H new ATOM 0 HB1 ALA A 28 -2.009 -3.680 -7.276 1.00 1.00 H new ATOM 0 HB2 ALA A 28 -2.510 -5.360 -6.971 1.00 1.00 H new ATOM 0 HB3 ALA A 28 -2.895 -4.088 -5.787 1.00 1.00 H new ATOM 453 N SER A 29 0.715 -2.777 -5.577 1.00 1.00 N ATOM 454 CA SER A 29 1.354 -1.705 -4.807 1.00 1.00 C ATOM 455 C SER A 29 1.006 -0.292 -5.306 1.00 1.00 C ATOM 456 O SER A 29 0.757 -0.118 -6.501 1.00 1.00 O ATOM 457 CB SER A 29 2.855 -1.969 -4.576 1.00 1.00 C ATOM 458 OG SER A 29 3.285 -3.287 -4.925 1.00 1.00 O ATOM 0 H SER A 29 1.148 -2.969 -6.480 1.00 1.00 H new ATOM 0 HA SER A 29 0.910 -1.728 -3.812 1.00 1.00 H new ATOM 0 HB2 SER A 29 3.431 -1.247 -5.155 1.00 1.00 H new ATOM 0 HB3 SER A 29 3.085 -1.792 -3.525 1.00 1.00 H new ATOM 0 HG SER A 29 4.249 -3.369 -4.768 1.00 1.00 H new ATOM 464 N GLN A 30 0.947 0.710 -4.409 1.00 1.00 N ATOM 465 CA GLN A 30 0.390 2.047 -4.675 1.00 1.00 C ATOM 466 C GLN A 30 0.647 3.040 -3.538 1.00 1.00 C ATOM 467 O GLN A 30 1.416 2.778 -2.613 1.00 1.00 O ATOM 468 CB GLN A 30 -1.125 1.983 -4.987 1.00 1.00 C ATOM 469 CG GLN A 30 -1.395 2.398 -6.435 1.00 1.00 C ATOM 470 CD GLN A 30 -2.808 2.018 -6.831 1.00 1.00 C ATOM 471 OE1 GLN A 30 -3.025 0.993 -7.473 1.00 1.00 O ATOM 472 NE2 GLN A 30 -3.795 2.823 -6.495 1.00 1.00 N ATOM 0 H GLN A 30 1.295 0.608 -3.455 1.00 1.00 H new ATOM 0 HA GLN A 30 0.918 2.414 -5.555 1.00 1.00 H new ATOM 0 HB2 GLN A 30 -1.494 0.971 -4.818 1.00 1.00 H new ATOM 0 HB3 GLN A 30 -1.670 2.639 -4.308 1.00 1.00 H new ATOM 0 HG2 GLN A 30 -1.255 3.473 -6.545 1.00 1.00 H new ATOM 0 HG3 GLN A 30 -0.680 1.913 -7.100 1.00 1.00 H new ATOM 0 HE21 GLN A 30 -3.602 3.671 -5.962 1.00 1.00 H new ATOM 0 HE22 GLN A 30 -4.752 2.598 -6.768 1.00 1.00 H new ATOM 481 N TRP A 31 -0.001 4.206 -3.645 1.00 1.00 N ATOM 482 CA TRP A 31 0.373 5.439 -2.985 1.00 1.00 C ATOM 483 C TRP A 31 -0.793 6.168 -2.322 1.00 1.00 C ATOM 484 O TRP A 31 -0.549 7.012 -1.462 1.00 1.00 O ATOM 485 CB TRP A 31 0.966 6.330 -4.077 1.00 1.00 C ATOM 486 CG TRP A 31 2.019 5.665 -4.912 1.00 1.00 C ATOM 487 CD1 TRP A 31 1.889 5.306 -6.209 1.00 1.00 C ATOM 488 CD2 TRP A 31 3.329 5.179 -4.501 1.00 1.00 C ATOM 489 NE1 TRP A 31 3.028 4.646 -6.624 1.00 1.00 N ATOM 490 CE2 TRP A 31 3.971 4.581 -5.624 1.00 1.00 C ATOM 491 CE3 TRP A 31 4.046 5.196 -3.290 1.00 1.00 C ATOM 492 CZ2 TRP A 31 5.281 4.080 -5.555 1.00 1.00 C ATOM 493 CZ3 TRP A 31 5.361 4.710 -3.213 1.00 1.00 C ATOM 494 CH2 TRP A 31 5.987 4.158 -4.345 1.00 1.00 C ATOM 0 H TRP A 31 -0.836 4.309 -4.222 1.00 1.00 H new ATOM 0 HA TRP A 31 1.069 5.210 -2.178 1.00 1.00 H new ATOM 0 HB2 TRP A 31 0.162 6.669 -4.730 1.00 1.00 H new ATOM 0 HB3 TRP A 31 1.395 7.218 -3.612 1.00 1.00 H new ATOM 0 HD1 TRP A 31 1.025 5.505 -6.826 1.00 1.00 H new ATOM 0 HE1 TRP A 31 3.155 4.255 -7.557 1.00 1.00 H new ATOM 0 HE3 TRP A 31 3.575 5.591 -2.402 1.00 1.00 H new ATOM 0 HZ2 TRP A 31 5.741 3.638 -6.426 1.00 1.00 H new ATOM 0 HZ3 TRP A 31 5.896 4.760 -2.276 1.00 1.00 H new ATOM 0 HH2 TRP A 31 7.003 3.797 -4.283 1.00 1.00 H new ATOM 505 N GLU A 32 -2.039 5.887 -2.707 1.00 1.00 N ATOM 506 CA GLU A 32 -3.201 6.554 -2.097 1.00 1.00 C ATOM 507 C GLU A 32 -3.384 6.065 -0.659 1.00 1.00 C ATOM 508 O GLU A 32 -2.868 5.018 -0.305 1.00 1.00 O ATOM 509 CB GLU A 32 -4.484 6.283 -2.896 1.00 1.00 C ATOM 510 CG GLU A 32 -4.501 7.016 -4.239 1.00 1.00 C ATOM 511 CD GLU A 32 -3.612 6.412 -5.330 1.00 1.00 C ATOM 512 OE1 GLU A 32 -3.175 5.239 -5.232 1.00 1.00 O ATOM 513 OE2 GLU A 32 -3.372 7.157 -6.308 1.00 1.00 O ATOM 0 H GLU A 32 -2.273 5.209 -3.432 1.00 1.00 H new ATOM 0 HA GLU A 32 -3.013 7.628 -2.103 1.00 1.00 H new ATOM 0 HB2 GLU A 32 -4.581 5.211 -3.069 1.00 1.00 H new ATOM 0 HB3 GLU A 32 -5.348 6.591 -2.306 1.00 1.00 H new ATOM 0 HG2 GLU A 32 -5.527 7.044 -4.605 1.00 1.00 H new ATOM 0 HG3 GLU A 32 -4.193 8.048 -4.074 1.00 1.00 H new ATOM 520 N ARG A 33 -4.126 6.754 0.205 1.00 1.00 N ATOM 521 CA ARG A 33 -4.358 6.222 1.549 1.00 1.00 C ATOM 522 C ARG A 33 -5.545 5.262 1.516 1.00 1.00 C ATOM 523 O ARG A 33 -6.607 5.696 1.061 1.00 1.00 O ATOM 524 CB ARG A 33 -4.608 7.374 2.530 1.00 1.00 C ATOM 525 CG ARG A 33 -4.548 6.909 3.986 1.00 1.00 C ATOM 526 CD ARG A 33 -3.121 6.512 4.393 1.00 1.00 C ATOM 527 NE ARG A 33 -3.074 6.044 5.779 1.00 1.00 N ATOM 528 CZ ARG A 33 -2.120 5.290 6.329 1.00 1.00 C ATOM 529 NH1 ARG A 33 -1.076 4.888 5.607 1.00 1.00 N ATOM 530 NH2 ARG A 33 -2.215 4.936 7.602 1.00 1.00 N ATOM 0 H ARG A 33 -4.565 7.654 0.010 1.00 1.00 H new ATOM 0 HA ARG A 33 -3.478 5.675 1.887 1.00 1.00 H new ATOM 0 HB2 ARG A 33 -3.866 8.156 2.368 1.00 1.00 H new ATOM 0 HB3 ARG A 33 -5.584 7.815 2.330 1.00 1.00 H new ATOM 0 HG2 ARG A 33 -4.905 7.706 4.638 1.00 1.00 H new ATOM 0 HG3 ARG A 33 -5.217 6.060 4.125 1.00 1.00 H new ATOM 0 HD2 ARG A 33 -2.756 5.728 3.730 1.00 1.00 H new ATOM 0 HD3 ARG A 33 -2.455 7.367 4.273 1.00 1.00 H new ATOM 0 HE ARG A 33 -3.847 6.322 6.384 1.00 1.00 H new ATOM 0 HH11 ARG A 33 -1.001 5.156 4.626 1.00 1.00 H new ATOM 0 HH12 ARG A 33 -0.351 4.312 6.035 1.00 1.00 H new ATOM 0 HH21 ARG A 33 -3.015 5.240 8.157 1.00 1.00 H new ATOM 0 HH22 ARG A 33 -1.488 4.360 8.027 1.00 1.00 H new ATOM 544 N PRO A 34 -5.439 4.000 1.987 1.00 1.00 N ATOM 545 CA PRO A 34 -6.625 3.211 2.221 1.00 1.00 C ATOM 546 C PRO A 34 -7.374 3.679 3.458 1.00 1.00 C ATOM 547 O PRO A 34 -8.213 4.571 3.348 1.00 1.00 O ATOM 548 CB PRO A 34 -6.224 1.736 2.159 1.00 1.00 C ATOM 549 CG PRO A 34 -4.720 1.706 1.967 1.00 1.00 C ATOM 550 CD PRO A 34 -4.255 3.160 2.079 1.00 1.00 C ATOM 0 HA PRO A 34 -7.376 3.351 1.444 1.00 1.00 H new ATOM 0 HB2 PRO A 34 -6.508 1.218 3.075 1.00 1.00 H new ATOM 0 HB3 PRO A 34 -6.730 1.231 1.336 1.00 1.00 H new ATOM 0 HG2 PRO A 34 -4.242 1.083 2.723 1.00 1.00 H new ATOM 0 HG3 PRO A 34 -4.458 1.286 0.996 1.00 1.00 H new ATOM 0 HD2 PRO A 34 -3.738 3.327 3.024 1.00 1.00 H new ATOM 0 HD3 PRO A 34 -3.550 3.401 1.283 1.00 1.00 H new ATOM 558 N SER A 35 -7.089 3.114 4.628 1.00 1.00 N ATOM 559 CA SER A 35 -7.828 3.356 5.863 1.00 1.00 C ATOM 560 C SER A 35 -9.349 3.201 5.714 1.00 1.00 C ATOM 561 O SER A 35 -10.094 3.785 6.505 1.00 1.00 O ATOM 562 CB SER A 35 -7.407 4.702 6.463 1.00 1.00 C ATOM 563 OG SER A 35 -5.997 4.748 6.620 1.00 1.00 O ATOM 0 H SER A 35 -6.317 2.458 4.746 1.00 1.00 H new ATOM 0 HA SER A 35 -7.560 2.572 6.571 1.00 1.00 H new ATOM 0 HB2 SER A 35 -7.735 5.516 5.816 1.00 1.00 H new ATOM 0 HB3 SER A 35 -7.893 4.846 7.428 1.00 1.00 H new ATOM 0 HG SER A 35 -5.738 5.613 7.002 1.00 1.00 H new ATOM 569 N GLY A 36 -9.826 2.397 4.755 1.00 1.00 N ATOM 570 CA GLY A 36 -11.211 1.945 4.731 1.00 1.00 C ATOM 571 C GLY A 36 -11.424 0.852 5.764 1.00 1.00 C ATOM 572 O GLY A 36 -10.462 0.488 6.481 1.00 1.00 O ATOM 573 OXT GLY A 36 -12.561 0.358 5.868 1.00 1.00 O ATOM 0 H GLY A 36 -9.261 2.047 3.981 1.00 1.00 H new ATOM 0 HA2 GLY A 36 -11.878 2.783 4.934 1.00 1.00 H new ATOM 0 HA3 GLY A 36 -11.462 1.571 3.738 1.00 1.00 H new TER 577 GLY A 36