USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 352 hydrogens (3 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 32 HIS : no HD1:sc= -2.54! C(o=-4.5!,f=-4.8!) USER MOD Set 1.2: B 50 TYR OH : rot 23:sc= -1.99! USER MOD Single : A 19 MET CE :methyl 173:sc= -6.57! (180deg=-6.91!) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 74:sc= -1.16 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 63:sc= 0.696 USER MOD Single : A 26 GLN : amide:sc= -0.436 X(o=-0.44,f=-0.12) USER MOD Single : A 28 TYR OH : rot -23:sc= -5.21! USER MOD Single : A 31 ASN : amide:sc= -2.45! C(o=-2.4!,f=-20!) USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=0.16) USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.883 USER MOD Single : A 37 THR OG1 : rot -121:sc= 0.362 USER MOD Single : A 38 THR OG1 : rot 70:sc= -0.528 USER MOD Single : A 40 GLN : amide:sc= -0.0328 X(o=-0.033,f=0) USER MOD Single : A 44 LYS NZ :NH3+ -162:sc= 0 (180deg=-0.27) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 5 -5.960 -6.013 18.749 1.00 0.00 N ATOM 2 CA PHE A 5 -6.756 -6.116 17.494 1.00 0.00 C ATOM 3 C PHE A 5 -6.327 -5.027 16.505 1.00 0.00 C ATOM 4 O PHE A 5 -6.776 -3.901 16.575 1.00 0.00 O ATOM 5 CB PHE A 5 -8.208 -5.904 17.926 1.00 0.00 C ATOM 6 CG PHE A 5 -8.650 -7.063 18.788 1.00 0.00 C ATOM 7 CD1 PHE A 5 -8.181 -7.178 20.101 1.00 0.00 C ATOM 8 CD2 PHE A 5 -9.530 -8.023 18.272 1.00 0.00 C ATOM 9 CE1 PHE A 5 -8.590 -8.253 20.900 1.00 0.00 C ATOM 10 CE2 PHE A 5 -9.939 -9.096 19.071 1.00 0.00 C ATOM 11 CZ PHE A 5 -9.471 -9.211 20.384 1.00 0.00 C ATOM 0 HA PHE A 5 -6.615 -7.074 16.994 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -8.302 -4.969 18.479 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -8.851 -5.822 17.050 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -7.503 -6.437 20.499 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -9.892 -7.935 17.258 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -8.226 -8.343 21.913 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -10.617 -9.837 18.673 1.00 0.00 H new ATOM 0 HZ PHE A 5 -9.789 -10.039 21.000 1.00 0.00 H new ATOM 21 N GLU A 6 -5.462 -5.356 15.586 1.00 0.00 N ATOM 22 CA GLU A 6 -5.004 -4.339 14.595 1.00 0.00 C ATOM 23 C GLU A 6 -5.500 -4.708 13.194 1.00 0.00 C ATOM 24 O GLU A 6 -5.823 -3.850 12.395 1.00 0.00 O ATOM 25 CB GLU A 6 -3.477 -4.389 14.654 1.00 0.00 C ATOM 26 CG GLU A 6 -2.914 -2.982 14.445 1.00 0.00 C ATOM 27 CD GLU A 6 -3.009 -2.195 15.754 1.00 0.00 C ATOM 28 OE1 GLU A 6 -2.149 -2.382 16.599 1.00 0.00 O ATOM 29 OE2 GLU A 6 -3.939 -1.417 15.887 1.00 0.00 O ATOM 0 H GLU A 6 -5.052 -6.284 15.477 1.00 0.00 H new ATOM 0 HA GLU A 6 -5.388 -3.343 14.816 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -3.152 -4.783 15.617 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -3.094 -5.063 13.888 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -1.876 -3.039 14.117 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -3.469 -2.470 13.659 1.00 0.00 H new ATOM 36 N ILE A 7 -5.564 -5.974 12.890 1.00 0.00 N ATOM 37 CA ILE A 7 -6.039 -6.394 11.540 1.00 0.00 C ATOM 38 C ILE A 7 -7.387 -7.129 11.663 1.00 0.00 C ATOM 39 O ILE A 7 -7.603 -7.860 12.610 1.00 0.00 O ATOM 40 CB ILE A 7 -4.939 -7.318 11.007 1.00 0.00 C ATOM 41 CG1 ILE A 7 -5.185 -7.608 9.525 1.00 0.00 C ATOM 42 CG2 ILE A 7 -4.928 -8.634 11.790 1.00 0.00 C ATOM 43 CD1 ILE A 7 -4.938 -6.337 8.711 1.00 0.00 C ATOM 0 H ILE A 7 -5.308 -6.737 13.517 1.00 0.00 H new ATOM 0 HA ILE A 7 -6.209 -5.552 10.869 1.00 0.00 H new ATOM 0 HB ILE A 7 -3.975 -6.825 11.128 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -4.524 -8.405 9.185 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -6.207 -7.956 9.376 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -4.142 -9.282 11.402 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -4.741 -8.429 12.844 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -5.893 -9.130 11.682 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -5.113 -6.542 7.655 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -5.617 -5.553 9.046 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -3.908 -6.009 8.851 1.00 0.00 H new ATOM 55 N PRO A 8 -8.256 -6.903 10.708 1.00 0.00 N ATOM 56 CA PRO A 8 -9.590 -7.546 10.736 1.00 0.00 C ATOM 57 C PRO A 8 -9.519 -8.989 10.210 1.00 0.00 C ATOM 58 O PRO A 8 -9.352 -9.921 10.970 1.00 0.00 O ATOM 59 CB PRO A 8 -10.428 -6.663 9.818 1.00 0.00 C ATOM 60 CG PRO A 8 -9.452 -6.008 8.883 1.00 0.00 C ATOM 61 CD PRO A 8 -8.088 -6.040 9.532 1.00 0.00 C ATOM 0 HA PRO A 8 -10.005 -7.624 11.741 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -11.161 -7.254 9.268 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -10.983 -5.919 10.390 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -9.431 -6.531 7.927 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -9.752 -4.980 8.678 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -7.335 -6.439 8.852 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -7.762 -5.040 9.818 1.00 0.00 H new ATOM 69 N ASP A 9 -9.657 -9.184 8.924 1.00 0.00 N ATOM 70 CA ASP A 9 -9.613 -10.564 8.372 1.00 0.00 C ATOM 71 C ASP A 9 -8.207 -10.905 7.864 1.00 0.00 C ATOM 72 O ASP A 9 -8.046 -11.625 6.901 1.00 0.00 O ATOM 73 CB ASP A 9 -10.605 -10.535 7.213 1.00 0.00 C ATOM 74 CG ASP A 9 -10.152 -9.510 6.173 1.00 0.00 C ATOM 75 OD1 ASP A 9 -10.293 -8.327 6.436 1.00 0.00 O ATOM 76 OD2 ASP A 9 -9.673 -9.924 5.130 1.00 0.00 O ATOM 0 H ASP A 9 -9.798 -8.445 8.235 1.00 0.00 H new ATOM 0 HA ASP A 9 -9.860 -11.317 9.120 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -10.676 -11.523 6.757 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -11.600 -10.281 7.579 1.00 0.00 H new ATOM 81 N ASP A 10 -7.190 -10.396 8.504 1.00 0.00 N ATOM 82 CA ASP A 10 -5.801 -10.700 8.053 1.00 0.00 C ATOM 83 C ASP A 10 -5.650 -10.406 6.557 1.00 0.00 C ATOM 84 O ASP A 10 -5.406 -11.292 5.762 1.00 0.00 O ATOM 85 CB ASP A 10 -5.617 -12.193 8.327 1.00 0.00 C ATOM 86 CG ASP A 10 -4.248 -12.642 7.812 1.00 0.00 C ATOM 87 OD1 ASP A 10 -3.255 -12.221 8.383 1.00 0.00 O ATOM 88 OD2 ASP A 10 -4.216 -13.399 6.856 1.00 0.00 O ATOM 0 H ASP A 10 -7.260 -9.784 9.317 1.00 0.00 H new ATOM 0 HA ASP A 10 -5.057 -10.094 8.570 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -5.698 -12.390 9.396 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -6.406 -12.763 7.837 1.00 0.00 H new ATOM 93 N VAL A 11 -5.793 -9.168 6.166 1.00 0.00 N ATOM 94 CA VAL A 11 -5.657 -8.824 4.721 1.00 0.00 C ATOM 95 C VAL A 11 -4.700 -7.635 4.545 1.00 0.00 C ATOM 96 O VAL A 11 -4.721 -6.709 5.331 1.00 0.00 O ATOM 97 CB VAL A 11 -7.069 -8.447 4.272 1.00 0.00 C ATOM 98 CG1 VAL A 11 -7.596 -7.308 5.148 1.00 0.00 C ATOM 99 CG2 VAL A 11 -7.034 -7.991 2.810 1.00 0.00 C ATOM 0 H VAL A 11 -5.998 -8.382 6.783 1.00 0.00 H new ATOM 0 HA VAL A 11 -5.248 -9.648 4.136 1.00 0.00 H new ATOM 0 HB VAL A 11 -7.724 -9.313 4.368 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -8.603 -7.039 4.828 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -7.620 -7.631 6.189 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -6.941 -6.442 5.052 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -8.040 -7.722 2.489 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -6.379 -7.125 2.715 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -6.658 -8.801 2.185 1.00 0.00 H new ATOM 109 N PRO A 12 -3.887 -7.696 3.516 1.00 0.00 N ATOM 110 CA PRO A 12 -2.924 -6.601 3.252 1.00 0.00 C ATOM 111 C PRO A 12 -3.646 -5.363 2.699 1.00 0.00 C ATOM 112 O PRO A 12 -4.033 -4.482 3.440 1.00 0.00 O ATOM 113 CB PRO A 12 -1.968 -7.201 2.223 1.00 0.00 C ATOM 114 CG PRO A 12 -2.749 -8.281 1.540 1.00 0.00 C ATOM 115 CD PRO A 12 -3.789 -8.772 2.516 1.00 0.00 C ATOM 0 HA PRO A 12 -2.406 -6.260 4.148 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -1.633 -6.447 1.510 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -1.076 -7.604 2.703 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.222 -7.899 0.635 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -2.092 -9.096 1.237 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -4.746 -8.946 2.024 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -3.491 -9.715 2.974 1.00 0.00 H new ATOM 123 N LEU A 13 -3.833 -5.283 1.408 1.00 0.00 N ATOM 124 CA LEU A 13 -4.529 -4.100 0.827 1.00 0.00 C ATOM 125 C LEU A 13 -5.965 -4.474 0.423 1.00 0.00 C ATOM 126 O LEU A 13 -6.159 -5.346 -0.400 1.00 0.00 O ATOM 127 CB LEU A 13 -3.707 -3.727 -0.408 1.00 0.00 C ATOM 128 CG LEU A 13 -2.253 -3.477 0.002 1.00 0.00 C ATOM 129 CD1 LEU A 13 -1.321 -4.310 -0.882 1.00 0.00 C ATOM 130 CD2 LEU A 13 -1.923 -1.993 -0.167 1.00 0.00 C ATOM 0 H LEU A 13 -3.534 -5.986 0.732 1.00 0.00 H new ATOM 0 HA LEU A 13 -4.602 -3.275 1.535 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -3.755 -4.528 -1.146 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -4.122 -2.835 -0.878 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.117 -3.764 1.045 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -0.286 -4.131 -0.590 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -1.555 -5.368 -0.762 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.458 -4.025 -1.925 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -0.888 -1.815 0.125 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -2.061 -1.706 -1.210 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -2.585 -1.399 0.463 1.00 0.00 H new ATOM 142 N PRO A 14 -6.931 -3.807 1.013 1.00 0.00 N ATOM 143 CA PRO A 14 -8.351 -4.097 0.689 1.00 0.00 C ATOM 144 C PRO A 14 -8.700 -3.577 -0.709 1.00 0.00 C ATOM 145 O PRO A 14 -7.832 -3.315 -1.517 1.00 0.00 O ATOM 146 CB PRO A 14 -9.127 -3.340 1.764 1.00 0.00 C ATOM 147 CG PRO A 14 -8.214 -2.240 2.201 1.00 0.00 C ATOM 148 CD PRO A 14 -6.803 -2.739 2.017 1.00 0.00 C ATOM 0 HA PRO A 14 -8.579 -5.163 0.679 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -10.062 -2.943 1.369 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -9.385 -3.993 2.598 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -8.385 -1.340 1.611 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -8.397 -1.978 3.243 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -6.141 -1.945 1.673 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -6.388 -3.117 2.951 1.00 0.00 H new ATOM 156 N ALA A 15 -9.964 -3.433 -1.003 1.00 0.00 N ATOM 157 CA ALA A 15 -10.365 -2.936 -2.352 1.00 0.00 C ATOM 158 C ALA A 15 -10.072 -1.438 -2.478 1.00 0.00 C ATOM 159 O ALA A 15 -9.721 -0.779 -1.518 1.00 0.00 O ATOM 160 CB ALA A 15 -11.869 -3.198 -2.438 1.00 0.00 C ATOM 0 H ALA A 15 -10.736 -3.638 -0.369 1.00 0.00 H new ATOM 0 HA ALA A 15 -9.817 -3.432 -3.153 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -12.243 -2.859 -3.404 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -12.059 -4.266 -2.330 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -12.379 -2.656 -1.642 1.00 0.00 H new ATOM 166 N GLY A 16 -10.216 -0.895 -3.658 1.00 0.00 N ATOM 167 CA GLY A 16 -9.948 0.558 -3.852 1.00 0.00 C ATOM 168 C GLY A 16 -8.463 0.857 -3.611 1.00 0.00 C ATOM 169 O GLY A 16 -8.066 1.998 -3.479 1.00 0.00 O ATOM 0 H GLY A 16 -10.508 -1.397 -4.496 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -10.227 0.855 -4.863 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -10.561 1.143 -3.167 1.00 0.00 H new ATOM 173 N TRP A 17 -7.638 -0.154 -3.547 1.00 0.00 N ATOM 174 CA TRP A 17 -6.185 0.084 -3.310 1.00 0.00 C ATOM 175 C TRP A 17 -5.380 -0.187 -4.583 1.00 0.00 C ATOM 176 O TRP A 17 -5.711 -1.056 -5.363 1.00 0.00 O ATOM 177 CB TRP A 17 -5.808 -0.917 -2.223 1.00 0.00 C ATOM 178 CG TRP A 17 -5.872 -0.242 -0.897 1.00 0.00 C ATOM 179 CD1 TRP A 17 -6.915 -0.303 -0.041 1.00 0.00 C ATOM 180 CD2 TRP A 17 -4.872 0.600 -0.269 1.00 0.00 C ATOM 181 NE1 TRP A 17 -6.613 0.448 1.083 1.00 0.00 N ATOM 182 CE2 TRP A 17 -5.359 1.025 0.988 1.00 0.00 C ATOM 183 CE3 TRP A 17 -3.598 1.030 -0.667 1.00 0.00 C ATOM 184 CZ2 TRP A 17 -4.604 1.851 1.823 1.00 0.00 C ATOM 185 CZ3 TRP A 17 -2.836 1.858 0.167 1.00 0.00 C ATOM 186 CH2 TRP A 17 -3.336 2.268 1.408 1.00 0.00 C ATOM 0 H TRP A 17 -7.907 -1.133 -3.648 1.00 0.00 H new ATOM 0 HA TRP A 17 -5.976 1.114 -3.022 1.00 0.00 H new ATOM 0 HB2 TRP A 17 -6.487 -1.769 -2.244 1.00 0.00 H new ATOM 0 HB3 TRP A 17 -4.805 -1.304 -2.400 1.00 0.00 H new ATOM 0 HD1 TRP A 17 -7.833 -0.848 -0.206 1.00 0.00 H new ATOM 0 HE1 TRP A 17 -7.237 0.562 1.881 1.00 0.00 H new ATOM 0 HE3 TRP A 17 -3.202 0.721 -1.623 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 -4.996 2.164 2.779 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 -1.856 2.182 -0.150 1.00 0.00 H new ATOM 0 HH2 TRP A 17 -2.742 2.907 2.045 1.00 0.00 H new ATOM 197 N GLU A 18 -4.322 0.550 -4.801 1.00 0.00 N ATOM 198 CA GLU A 18 -3.508 0.319 -6.029 1.00 0.00 C ATOM 199 C GLU A 18 -2.011 0.327 -5.716 1.00 0.00 C ATOM 200 O GLU A 18 -1.383 1.373 -5.693 1.00 0.00 O ATOM 201 CB GLU A 18 -3.838 1.484 -6.961 1.00 0.00 C ATOM 202 CG GLU A 18 -4.711 0.988 -8.114 1.00 0.00 C ATOM 203 CD GLU A 18 -6.187 1.152 -7.747 1.00 0.00 C ATOM 204 OE1 GLU A 18 -6.733 0.242 -7.146 1.00 0.00 O ATOM 205 OE2 GLU A 18 -6.747 2.185 -8.076 1.00 0.00 O ATOM 0 H GLU A 18 -3.990 1.294 -4.188 1.00 0.00 H new ATOM 0 HA GLU A 18 -3.736 -0.652 -6.469 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -4.357 2.268 -6.410 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -2.919 1.923 -7.350 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -4.487 1.549 -9.021 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -4.492 -0.059 -8.325 1.00 0.00 H new ATOM 212 N MET A 19 -1.420 -0.820 -5.502 1.00 0.00 N ATOM 213 CA MET A 19 0.039 -0.839 -5.238 1.00 0.00 C ATOM 214 C MET A 19 0.759 -0.423 -6.513 1.00 0.00 C ATOM 215 O MET A 19 0.567 -0.997 -7.567 1.00 0.00 O ATOM 216 CB MET A 19 0.406 -2.275 -4.869 1.00 0.00 C ATOM 217 CG MET A 19 -0.025 -3.239 -5.981 1.00 0.00 C ATOM 218 SD MET A 19 -0.559 -4.810 -5.250 1.00 0.00 S ATOM 219 CE MET A 19 -1.870 -4.147 -4.192 1.00 0.00 C ATOM 0 H MET A 19 -1.881 -1.730 -5.499 1.00 0.00 H new ATOM 0 HA MET A 19 0.320 -0.159 -4.434 1.00 0.00 H new ATOM 0 HB2 MET A 19 1.481 -2.353 -4.708 1.00 0.00 H new ATOM 0 HB3 MET A 19 -0.077 -2.551 -3.932 1.00 0.00 H new ATOM 0 HG2 MET A 19 -0.837 -2.801 -6.561 1.00 0.00 H new ATOM 0 HG3 MET A 19 0.803 -3.409 -6.670 1.00 0.00 H new ATOM 0 HE1 MET A 19 -2.421 -4.970 -3.737 1.00 0.00 H new ATOM 0 HE2 MET A 19 -1.429 -3.529 -3.410 1.00 0.00 H new ATOM 0 HE3 MET A 19 -2.551 -3.542 -4.792 1.00 0.00 H new ATOM 229 N ALA A 20 1.575 0.575 -6.430 1.00 0.00 N ATOM 230 CA ALA A 20 2.303 1.046 -7.632 1.00 0.00 C ATOM 231 C ALA A 20 3.586 1.729 -7.163 1.00 0.00 C ATOM 232 O ALA A 20 4.092 1.399 -6.110 1.00 0.00 O ATOM 233 CB ALA A 20 1.327 2.016 -8.309 1.00 0.00 C ATOM 0 H ALA A 20 1.774 1.093 -5.574 1.00 0.00 H new ATOM 0 HA ALA A 20 2.599 0.262 -8.329 1.00 0.00 H new ATOM 0 HB1 ALA A 20 1.782 2.418 -9.214 1.00 0.00 H new ATOM 0 HB2 ALA A 20 0.410 1.487 -8.568 1.00 0.00 H new ATOM 0 HB3 ALA A 20 1.094 2.833 -7.626 1.00 0.00 H new ATOM 239 N LYS A 21 4.134 2.658 -7.901 1.00 0.00 N ATOM 240 CA LYS A 21 5.389 3.298 -7.416 1.00 0.00 C ATOM 241 C LYS A 21 5.273 4.814 -7.381 1.00 0.00 C ATOM 242 O LYS A 21 4.423 5.406 -8.016 1.00 0.00 O ATOM 243 CB LYS A 21 6.477 2.855 -8.394 1.00 0.00 C ATOM 244 CG LYS A 21 6.929 1.435 -8.046 1.00 0.00 C ATOM 245 CD LYS A 21 7.959 0.961 -9.072 1.00 0.00 C ATOM 246 CE LYS A 21 9.334 0.867 -8.408 1.00 0.00 C ATOM 247 NZ LYS A 21 10.302 0.812 -9.540 1.00 0.00 N ATOM 0 H LYS A 21 3.778 2.994 -8.796 1.00 0.00 H new ATOM 0 HA LYS A 21 5.614 2.997 -6.393 1.00 0.00 H new ATOM 0 HB2 LYS A 21 6.098 2.887 -9.415 1.00 0.00 H new ATOM 0 HB3 LYS A 21 7.324 3.539 -8.347 1.00 0.00 H new ATOM 0 HG2 LYS A 21 7.361 1.415 -7.045 1.00 0.00 H new ATOM 0 HG3 LYS A 21 6.072 0.761 -8.037 1.00 0.00 H new ATOM 0 HD2 LYS A 21 7.669 -0.011 -9.472 1.00 0.00 H new ATOM 0 HD3 LYS A 21 7.996 1.654 -9.913 1.00 0.00 H new ATOM 0 HE2 LYS A 21 9.523 1.728 -7.767 1.00 0.00 H new ATOM 0 HE3 LYS A 21 9.410 -0.020 -7.780 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 11.270 0.746 -9.166 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 10.101 -0.022 -10.128 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 10.211 1.673 -10.117 1.00 0.00 H new ATOM 261 N THR A 22 6.130 5.446 -6.626 1.00 0.00 N ATOM 262 CA THR A 22 6.074 6.937 -6.532 1.00 0.00 C ATOM 263 C THR A 22 7.429 7.563 -6.861 1.00 0.00 C ATOM 264 O THR A 22 8.390 6.884 -7.161 1.00 0.00 O ATOM 265 CB THR A 22 5.664 7.268 -5.085 1.00 0.00 C ATOM 266 OG1 THR A 22 5.976 8.629 -4.817 1.00 0.00 O ATOM 267 CG2 THR A 22 6.403 6.371 -4.079 1.00 0.00 C ATOM 0 H THR A 22 6.862 5.000 -6.073 1.00 0.00 H new ATOM 0 HA THR A 22 5.360 7.342 -7.250 1.00 0.00 H new ATOM 0 HB THR A 22 4.594 7.092 -4.978 1.00 0.00 H new ATOM 0 HG1 THR A 22 5.333 9.209 -5.277 1.00 0.00 H new ATOM 0 HG21 THR A 22 6.093 6.628 -3.066 1.00 0.00 H new ATOM 0 HG22 THR A 22 6.163 5.327 -4.278 1.00 0.00 H new ATOM 0 HG23 THR A 22 7.478 6.521 -4.179 1.00 0.00 H new ATOM 275 N SER A 23 7.499 8.866 -6.814 1.00 0.00 N ATOM 276 CA SER A 23 8.780 9.565 -7.131 1.00 0.00 C ATOM 277 C SER A 23 9.824 9.286 -6.048 1.00 0.00 C ATOM 278 O SER A 23 9.950 10.019 -5.088 1.00 0.00 O ATOM 279 CB SER A 23 8.420 11.051 -7.158 1.00 0.00 C ATOM 280 OG SER A 23 8.160 11.450 -8.495 1.00 0.00 O ATOM 0 H SER A 23 6.722 9.480 -6.569 1.00 0.00 H new ATOM 0 HA SER A 23 9.210 9.229 -8.075 1.00 0.00 H new ATOM 0 HB2 SER A 23 7.545 11.236 -6.535 1.00 0.00 H new ATOM 0 HB3 SER A 23 9.237 11.642 -6.743 1.00 0.00 H new ATOM 0 HG SER A 23 7.928 12.402 -8.513 1.00 0.00 H new ATOM 286 N SER A 24 10.578 8.230 -6.202 1.00 0.00 N ATOM 287 CA SER A 24 11.626 7.894 -5.187 1.00 0.00 C ATOM 288 C SER A 24 12.328 6.593 -5.575 1.00 0.00 C ATOM 289 O SER A 24 13.504 6.410 -5.329 1.00 0.00 O ATOM 290 CB SER A 24 10.879 7.719 -3.862 1.00 0.00 C ATOM 291 OG SER A 24 11.168 8.814 -3.007 1.00 0.00 O ATOM 0 H SER A 24 10.515 7.583 -6.988 1.00 0.00 H new ATOM 0 HA SER A 24 12.389 8.670 -5.117 1.00 0.00 H new ATOM 0 HB2 SER A 24 9.806 7.658 -4.043 1.00 0.00 H new ATOM 0 HB3 SER A 24 11.175 6.784 -3.386 1.00 0.00 H new ATOM 0 HG SER A 24 10.836 9.642 -3.412 1.00 0.00 H new ATOM 297 N GLY A 25 11.610 5.690 -6.171 1.00 0.00 N ATOM 298 CA GLY A 25 12.216 4.392 -6.574 1.00 0.00 C ATOM 299 C GLY A 25 11.662 3.286 -5.679 1.00 0.00 C ATOM 300 O GLY A 25 12.295 2.273 -5.460 1.00 0.00 O ATOM 0 H GLY A 25 10.621 5.794 -6.399 1.00 0.00 H new ATOM 0 HA2 GLY A 25 11.990 4.179 -7.619 1.00 0.00 H new ATOM 0 HA3 GLY A 25 13.301 4.440 -6.486 1.00 0.00 H new ATOM 304 N GLN A 26 10.481 3.477 -5.155 1.00 0.00 N ATOM 305 CA GLN A 26 9.886 2.440 -4.267 1.00 0.00 C ATOM 306 C GLN A 26 8.403 2.235 -4.599 1.00 0.00 C ATOM 307 O GLN A 26 7.741 3.117 -5.138 1.00 0.00 O ATOM 308 CB GLN A 26 10.044 2.995 -2.850 1.00 0.00 C ATOM 309 CG GLN A 26 11.516 2.931 -2.440 1.00 0.00 C ATOM 310 CD GLN A 26 11.752 1.692 -1.574 1.00 0.00 C ATOM 311 OE1 GLN A 26 12.671 0.935 -1.814 1.00 0.00 O ATOM 312 NE2 GLN A 26 10.955 1.452 -0.570 1.00 0.00 N ATOM 0 H GLN A 26 9.904 4.305 -5.304 1.00 0.00 H new ATOM 0 HA GLN A 26 10.372 1.472 -4.386 1.00 0.00 H new ATOM 0 HB2 GLN A 26 9.688 4.025 -2.809 1.00 0.00 H new ATOM 0 HB3 GLN A 26 9.436 2.420 -2.152 1.00 0.00 H new ATOM 0 HG2 GLN A 26 12.150 2.894 -3.326 1.00 0.00 H new ATOM 0 HG3 GLN A 26 11.790 3.830 -1.889 1.00 0.00 H new ATOM 0 HE21 GLN A 26 10.183 2.088 -0.368 1.00 0.00 H new ATOM 0 HE22 GLN A 26 11.104 0.629 0.014 1.00 0.00 H new ATOM 321 N ARG A 27 7.879 1.078 -4.277 1.00 0.00 N ATOM 322 CA ARG A 27 6.446 0.807 -4.566 1.00 0.00 C ATOM 323 C ARG A 27 5.565 1.395 -3.480 1.00 0.00 C ATOM 324 O ARG A 27 5.601 0.972 -2.340 1.00 0.00 O ATOM 325 CB ARG A 27 6.273 -0.716 -4.571 1.00 0.00 C ATOM 326 CG ARG A 27 5.793 -1.161 -5.950 1.00 0.00 C ATOM 327 CD ARG A 27 4.623 -2.133 -5.794 1.00 0.00 C ATOM 328 NE ARG A 27 5.254 -3.442 -5.451 1.00 0.00 N ATOM 329 CZ ARG A 27 4.562 -4.557 -5.493 1.00 0.00 C ATOM 330 NH1 ARG A 27 3.297 -4.554 -5.836 1.00 0.00 N ATOM 331 NH2 ARG A 27 5.143 -5.684 -5.187 1.00 0.00 N ATOM 0 H ARG A 27 8.384 0.314 -3.828 1.00 0.00 H new ATOM 0 HA ARG A 27 6.162 1.252 -5.519 1.00 0.00 H new ATOM 0 HB2 ARG A 27 7.217 -1.202 -4.327 1.00 0.00 H new ATOM 0 HB3 ARG A 27 5.554 -1.015 -3.808 1.00 0.00 H new ATOM 0 HG2 ARG A 27 5.485 -0.295 -6.536 1.00 0.00 H new ATOM 0 HG3 ARG A 27 6.608 -1.640 -6.493 1.00 0.00 H new ATOM 0 HD2 ARG A 27 3.940 -1.806 -5.010 1.00 0.00 H new ATOM 0 HD3 ARG A 27 4.042 -2.203 -6.714 1.00 0.00 H new ATOM 0 HE ARG A 27 6.237 -3.470 -5.180 1.00 0.00 H new ATOM 0 HH11 ARG A 27 2.836 -3.676 -6.075 1.00 0.00 H new ATOM 0 HH12 ARG A 27 2.774 -5.429 -5.864 1.00 0.00 H new ATOM 0 HH21 ARG A 27 6.127 -5.694 -4.918 1.00 0.00 H new ATOM 0 HH22 ARG A 27 4.614 -6.555 -5.217 1.00 0.00 H new ATOM 345 N TYR A 28 4.740 2.327 -3.830 1.00 0.00 N ATOM 346 CA TYR A 28 3.819 2.890 -2.818 1.00 0.00 C ATOM 347 C TYR A 28 2.445 2.312 -3.046 1.00 0.00 C ATOM 348 O TYR A 28 2.221 1.567 -3.982 1.00 0.00 O ATOM 349 CB TYR A 28 3.859 4.425 -2.957 1.00 0.00 C ATOM 350 CG TYR A 28 3.000 4.950 -4.102 1.00 0.00 C ATOM 351 CD1 TYR A 28 2.695 4.155 -5.217 1.00 0.00 C ATOM 352 CD2 TYR A 28 2.537 6.271 -4.051 1.00 0.00 C ATOM 353 CE1 TYR A 28 1.935 4.677 -6.264 1.00 0.00 C ATOM 354 CE2 TYR A 28 1.785 6.794 -5.105 1.00 0.00 C ATOM 355 CZ TYR A 28 1.484 5.997 -6.211 1.00 0.00 C ATOM 356 OH TYR A 28 0.754 6.517 -7.256 1.00 0.00 O ATOM 0 H TYR A 28 4.662 2.723 -4.767 1.00 0.00 H new ATOM 0 HA TYR A 28 4.108 2.635 -1.799 1.00 0.00 H new ATOM 0 HB2 TYR A 28 3.523 4.876 -2.023 1.00 0.00 H new ATOM 0 HB3 TYR A 28 4.890 4.742 -3.111 1.00 0.00 H new ATOM 0 HD1 TYR A 28 3.050 3.136 -5.265 1.00 0.00 H new ATOM 0 HD2 TYR A 28 2.762 6.887 -3.193 1.00 0.00 H new ATOM 0 HE1 TYR A 28 1.695 4.059 -7.117 1.00 0.00 H new ATOM 0 HE2 TYR A 28 1.436 7.815 -5.065 1.00 0.00 H new ATOM 0 HH TYR A 28 0.943 6.009 -8.072 1.00 0.00 H new ATOM 366 N PHE A 29 1.539 2.615 -2.192 1.00 0.00 N ATOM 367 CA PHE A 29 0.191 2.050 -2.348 1.00 0.00 C ATOM 368 C PHE A 29 -0.823 3.177 -2.411 1.00 0.00 C ATOM 369 O PHE A 29 -1.173 3.800 -1.425 1.00 0.00 O ATOM 370 CB PHE A 29 0.050 1.119 -1.147 1.00 0.00 C ATOM 371 CG PHE A 29 1.032 -0.017 -1.375 1.00 0.00 C ATOM 372 CD1 PHE A 29 2.408 0.160 -1.139 1.00 0.00 C ATOM 373 CD2 PHE A 29 0.570 -1.232 -1.878 1.00 0.00 C ATOM 374 CE1 PHE A 29 3.304 -0.884 -1.405 1.00 0.00 C ATOM 375 CE2 PHE A 29 1.468 -2.273 -2.147 1.00 0.00 C ATOM 376 CZ PHE A 29 2.832 -2.099 -1.912 1.00 0.00 C ATOM 0 H PHE A 29 1.669 3.230 -1.389 1.00 0.00 H new ATOM 0 HA PHE A 29 0.022 1.491 -3.268 1.00 0.00 H new ATOM 0 HB2 PHE A 29 0.272 1.645 -0.218 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -0.969 0.742 -1.064 1.00 0.00 H new ATOM 0 HD1 PHE A 29 2.773 1.100 -0.753 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -0.485 -1.372 -2.061 1.00 0.00 H new ATOM 0 HE1 PHE A 29 4.359 -0.750 -1.218 1.00 0.00 H new ATOM 0 HE2 PHE A 29 1.104 -3.212 -2.537 1.00 0.00 H new ATOM 0 HZ PHE A 29 3.523 -2.902 -2.121 1.00 0.00 H new ATOM 386 N LEU A 30 -1.253 3.452 -3.609 1.00 0.00 N ATOM 387 CA LEU A 30 -2.218 4.551 -3.854 1.00 0.00 C ATOM 388 C LEU A 30 -3.610 4.138 -3.373 1.00 0.00 C ATOM 389 O LEU A 30 -4.258 3.286 -3.949 1.00 0.00 O ATOM 390 CB LEU A 30 -2.165 4.724 -5.380 1.00 0.00 C ATOM 391 CG LEU A 30 -2.187 6.200 -5.789 1.00 0.00 C ATOM 392 CD1 LEU A 30 -1.130 6.996 -5.021 1.00 0.00 C ATOM 393 CD2 LEU A 30 -1.882 6.294 -7.280 1.00 0.00 C ATOM 0 H LEU A 30 -0.967 2.947 -4.448 1.00 0.00 H new ATOM 0 HA LEU A 30 -1.987 5.476 -3.326 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -1.261 4.253 -5.767 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -3.012 4.209 -5.833 1.00 0.00 H new ATOM 0 HG LEU A 30 -3.169 6.614 -5.562 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -1.166 8.041 -5.329 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -1.328 6.926 -3.951 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -0.142 6.589 -5.234 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -1.894 7.339 -7.589 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -0.898 5.868 -7.478 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -2.636 5.742 -7.841 1.00 0.00 H new ATOM 405 N ASN A 31 -4.063 4.740 -2.305 1.00 0.00 N ATOM 406 CA ASN A 31 -5.405 4.395 -1.760 1.00 0.00 C ATOM 407 C ASN A 31 -6.482 5.239 -2.441 1.00 0.00 C ATOM 408 O ASN A 31 -6.575 6.434 -2.225 1.00 0.00 O ATOM 409 CB ASN A 31 -5.323 4.735 -0.272 1.00 0.00 C ATOM 410 CG ASN A 31 -6.629 4.354 0.415 1.00 0.00 C ATOM 411 OD1 ASN A 31 -7.683 4.384 -0.190 1.00 0.00 O ATOM 412 ND2 ASN A 31 -6.599 3.993 1.665 1.00 0.00 N ATOM 0 H ASN A 31 -3.558 5.458 -1.786 1.00 0.00 H new ATOM 0 HA ASN A 31 -5.665 3.350 -1.928 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -4.490 4.202 0.187 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -5.130 5.800 -0.143 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -7.463 3.733 2.142 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -5.712 3.970 2.168 1.00 0.00 H new ATOM 419 N HIS A 32 -7.296 4.624 -3.258 1.00 0.00 N ATOM 420 CA HIS A 32 -8.374 5.377 -3.958 1.00 0.00 C ATOM 421 C HIS A 32 -9.602 5.530 -3.048 1.00 0.00 C ATOM 422 O HIS A 32 -10.556 6.199 -3.393 1.00 0.00 O ATOM 423 CB HIS A 32 -8.720 4.530 -5.182 1.00 0.00 C ATOM 424 CG HIS A 32 -8.046 5.106 -6.397 1.00 0.00 C ATOM 425 ND1 HIS A 32 -8.627 6.108 -7.160 1.00 0.00 N ATOM 426 CD2 HIS A 32 -6.840 4.832 -6.994 1.00 0.00 C ATOM 427 CE1 HIS A 32 -7.780 6.398 -8.163 1.00 0.00 C ATOM 428 NE2 HIS A 32 -6.674 5.649 -8.109 1.00 0.00 N ATOM 0 H HIS A 32 -7.259 3.627 -3.471 1.00 0.00 H new ATOM 0 HA HIS A 32 -8.057 6.383 -4.232 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -8.398 3.500 -5.028 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -9.800 4.507 -5.328 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -6.129 4.095 -6.651 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -7.970 7.145 -8.920 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -5.879 5.671 -8.748 1.00 0.00 H new ATOM 436 N ILE A 33 -9.582 4.933 -1.884 1.00 0.00 N ATOM 437 CA ILE A 33 -10.752 5.071 -0.958 1.00 0.00 C ATOM 438 C ILE A 33 -10.526 6.303 -0.096 1.00 0.00 C ATOM 439 O ILE A 33 -11.253 7.274 -0.163 1.00 0.00 O ATOM 440 CB ILE A 33 -10.811 3.815 -0.054 1.00 0.00 C ATOM 441 CG1 ILE A 33 -10.123 2.601 -0.715 1.00 0.00 C ATOM 442 CG2 ILE A 33 -12.285 3.488 0.220 1.00 0.00 C ATOM 443 CD1 ILE A 33 -10.427 1.314 0.063 1.00 0.00 C ATOM 0 H ILE A 33 -8.814 4.360 -1.534 1.00 0.00 H new ATOM 0 HA ILE A 33 -11.684 5.168 -1.515 1.00 0.00 H new ATOM 0 HB ILE A 33 -10.280 4.025 0.874 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -10.466 2.499 -1.745 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -9.046 2.763 -0.752 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -12.350 2.605 0.856 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -12.758 4.332 0.722 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -12.796 3.294 -0.723 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -9.932 0.471 -0.420 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -10.061 1.412 1.085 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -11.503 1.143 0.077 1.00 0.00 H new ATOM 455 N ASP A 34 -9.498 6.268 0.701 1.00 0.00 N ATOM 456 CA ASP A 34 -9.185 7.440 1.564 1.00 0.00 C ATOM 457 C ASP A 34 -8.298 8.436 0.800 1.00 0.00 C ATOM 458 O ASP A 34 -7.800 9.390 1.361 1.00 0.00 O ATOM 459 CB ASP A 34 -8.432 6.860 2.762 1.00 0.00 C ATOM 460 CG ASP A 34 -9.354 6.840 3.982 1.00 0.00 C ATOM 461 OD1 ASP A 34 -9.809 7.900 4.374 1.00 0.00 O ATOM 462 OD2 ASP A 34 -9.587 5.762 4.506 1.00 0.00 O ATOM 0 H ASP A 34 -8.859 5.478 0.793 1.00 0.00 H new ATOM 0 HA ASP A 34 -10.081 7.981 1.870 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -8.089 5.851 2.535 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -7.546 7.458 2.972 1.00 0.00 H new ATOM 467 N GLN A 35 -8.096 8.219 -0.477 1.00 0.00 N ATOM 468 CA GLN A 35 -7.243 9.150 -1.273 1.00 0.00 C ATOM 469 C GLN A 35 -5.906 9.383 -0.569 1.00 0.00 C ATOM 470 O GLN A 35 -5.683 10.420 0.028 1.00 0.00 O ATOM 471 CB GLN A 35 -8.041 10.452 -1.351 1.00 0.00 C ATOM 472 CG GLN A 35 -9.424 10.168 -1.942 1.00 0.00 C ATOM 473 CD GLN A 35 -9.638 11.039 -3.181 1.00 0.00 C ATOM 474 OE1 GLN A 35 -8.917 10.921 -4.153 1.00 0.00 O ATOM 475 NE2 GLN A 35 -10.606 11.915 -3.190 1.00 0.00 N ATOM 0 H GLN A 35 -8.486 7.436 -1.001 1.00 0.00 H new ATOM 0 HA GLN A 35 -7.014 8.751 -2.261 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -8.141 10.890 -0.358 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -7.512 11.179 -1.968 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -9.509 9.114 -2.206 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -10.197 10.374 -1.202 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -11.211 12.015 -2.375 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -10.757 12.500 -4.012 1.00 0.00 H new ATOM 484 N THR A 36 -5.011 8.434 -0.630 1.00 0.00 N ATOM 485 CA THR A 36 -3.689 8.624 0.046 1.00 0.00 C ATOM 486 C THR A 36 -2.635 7.693 -0.557 1.00 0.00 C ATOM 487 O THR A 36 -2.916 6.901 -1.433 1.00 0.00 O ATOM 488 CB THR A 36 -3.919 8.276 1.523 1.00 0.00 C ATOM 489 OG1 THR A 36 -5.304 8.360 1.836 1.00 0.00 O ATOM 490 CG2 THR A 36 -3.138 9.253 2.402 1.00 0.00 C ATOM 0 H THR A 36 -5.133 7.544 -1.112 1.00 0.00 H new ATOM 0 HA THR A 36 -3.324 9.644 -0.078 1.00 0.00 H new ATOM 0 HB THR A 36 -3.575 7.258 1.707 1.00 0.00 H new ATOM 0 HG1 THR A 36 -5.440 8.135 2.780 1.00 0.00 H new ATOM 0 HG21 THR A 36 -3.300 9.008 3.452 1.00 0.00 H new ATOM 0 HG22 THR A 36 -2.075 9.180 2.172 1.00 0.00 H new ATOM 0 HG23 THR A 36 -3.481 10.270 2.210 1.00 0.00 H new ATOM 498 N THR A 37 -1.418 7.785 -0.086 1.00 0.00 N ATOM 499 CA THR A 37 -0.335 6.906 -0.624 1.00 0.00 C ATOM 500 C THR A 37 0.524 6.365 0.517 1.00 0.00 C ATOM 501 O THR A 37 1.246 7.099 1.162 1.00 0.00 O ATOM 502 CB THR A 37 0.524 7.801 -1.523 1.00 0.00 C ATOM 503 OG1 THR A 37 1.214 8.748 -0.718 1.00 0.00 O ATOM 504 CG2 THR A 37 -0.355 8.531 -2.535 1.00 0.00 C ATOM 0 H THR A 37 -1.127 8.431 0.648 1.00 0.00 H new ATOM 0 HA THR A 37 -0.750 6.055 -1.165 1.00 0.00 H new ATOM 0 HB THR A 37 1.242 7.184 -2.063 1.00 0.00 H new ATOM 0 HG1 THR A 37 0.973 9.655 -1.001 1.00 0.00 H new ATOM 0 HG21 THR A 37 0.267 9.164 -3.168 1.00 0.00 H new ATOM 0 HG22 THR A 37 -0.879 7.803 -3.154 1.00 0.00 H new ATOM 0 HG23 THR A 37 -1.082 9.149 -2.007 1.00 0.00 H new ATOM 512 N THR A 38 0.477 5.087 0.759 1.00 0.00 N ATOM 513 CA THR A 38 1.323 4.513 1.845 1.00 0.00 C ATOM 514 C THR A 38 2.359 3.573 1.229 1.00 0.00 C ATOM 515 O THR A 38 2.050 2.801 0.346 1.00 0.00 O ATOM 516 CB THR A 38 0.359 3.757 2.771 1.00 0.00 C ATOM 517 OG1 THR A 38 1.058 3.335 3.932 1.00 0.00 O ATOM 518 CG2 THR A 38 -0.214 2.534 2.050 1.00 0.00 C ATOM 0 H THR A 38 -0.106 4.417 0.257 1.00 0.00 H new ATOM 0 HA THR A 38 1.868 5.275 2.402 1.00 0.00 H new ATOM 0 HB THR A 38 -0.460 4.420 3.052 1.00 0.00 H new ATOM 0 HG1 THR A 38 1.280 4.115 4.482 1.00 0.00 H new ATOM 0 HG21 THR A 38 -0.896 2.006 2.716 1.00 0.00 H new ATOM 0 HG22 THR A 38 -0.753 2.856 1.159 1.00 0.00 H new ATOM 0 HG23 THR A 38 0.599 1.868 1.761 1.00 0.00 H new ATOM 526 N TRP A 39 3.583 3.633 1.673 1.00 0.00 N ATOM 527 CA TRP A 39 4.621 2.737 1.085 1.00 0.00 C ATOM 528 C TRP A 39 4.301 1.280 1.428 1.00 0.00 C ATOM 529 O TRP A 39 4.512 0.385 0.634 1.00 0.00 O ATOM 530 CB TRP A 39 5.958 3.148 1.722 1.00 0.00 C ATOM 531 CG TRP A 39 6.164 4.635 1.645 1.00 0.00 C ATOM 532 CD1 TRP A 39 5.842 5.511 2.628 1.00 0.00 C ATOM 533 CD2 TRP A 39 6.759 5.432 0.571 1.00 0.00 C ATOM 534 NE1 TRP A 39 6.187 6.787 2.223 1.00 0.00 N ATOM 535 CE2 TRP A 39 6.756 6.791 0.969 1.00 0.00 C ATOM 536 CE3 TRP A 39 7.292 5.118 -0.696 1.00 0.00 C ATOM 537 CZ2 TRP A 39 7.262 7.796 0.149 1.00 0.00 C ATOM 538 CZ3 TRP A 39 7.802 6.131 -1.522 1.00 0.00 C ATOM 539 CH2 TRP A 39 7.789 7.467 -1.100 1.00 0.00 C ATOM 0 H TRP A 39 3.909 4.257 2.411 1.00 0.00 H new ATOM 0 HA TRP A 39 4.658 2.825 -0.001 1.00 0.00 H new ATOM 0 HB2 TRP A 39 5.980 2.829 2.764 1.00 0.00 H new ATOM 0 HB3 TRP A 39 6.777 2.638 1.215 1.00 0.00 H new ATOM 0 HD1 TRP A 39 5.389 5.254 3.574 1.00 0.00 H new ATOM 0 HE1 TRP A 39 6.038 7.625 2.785 1.00 0.00 H new ATOM 0 HE3 TRP A 39 7.308 4.092 -1.033 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 7.247 8.825 0.478 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 8.208 5.879 -2.491 1.00 0.00 H new ATOM 0 HH2 TRP A 39 8.186 8.241 -1.740 1.00 0.00 H new ATOM 550 N GLN A 40 3.794 1.036 2.605 1.00 0.00 N ATOM 551 CA GLN A 40 3.459 -0.362 2.998 1.00 0.00 C ATOM 552 C GLN A 40 2.633 -0.367 4.287 1.00 0.00 C ATOM 553 O GLN A 40 2.693 -1.292 5.071 1.00 0.00 O ATOM 554 CB GLN A 40 4.810 -1.044 3.224 1.00 0.00 C ATOM 555 CG GLN A 40 4.622 -2.562 3.219 1.00 0.00 C ATOM 556 CD GLN A 40 5.739 -3.212 2.400 1.00 0.00 C ATOM 557 OE1 GLN A 40 5.481 -4.031 1.542 1.00 0.00 O ATOM 558 NE2 GLN A 40 6.979 -2.877 2.632 1.00 0.00 N ATOM 0 H GLN A 40 3.597 1.744 3.312 1.00 0.00 H new ATOM 0 HA GLN A 40 2.866 -0.873 2.240 1.00 0.00 H new ATOM 0 HB2 GLN A 40 5.512 -0.751 2.443 1.00 0.00 H new ATOM 0 HB3 GLN A 40 5.237 -0.723 4.174 1.00 0.00 H new ATOM 0 HG2 GLN A 40 4.635 -2.944 4.240 1.00 0.00 H new ATOM 0 HG3 GLN A 40 3.651 -2.817 2.796 1.00 0.00 H new ATOM 0 HE21 GLN A 40 7.195 -2.189 3.353 1.00 0.00 H new ATOM 0 HE22 GLN A 40 7.732 -3.303 2.092 1.00 0.00 H new ATOM 567 N ASP A 41 1.862 0.663 4.511 1.00 0.00 N ATOM 568 CA ASP A 41 1.033 0.717 5.750 1.00 0.00 C ATOM 569 C ASP A 41 -0.438 0.965 5.392 1.00 0.00 C ATOM 570 O ASP A 41 -1.055 1.871 5.916 1.00 0.00 O ATOM 571 CB ASP A 41 1.594 1.891 6.552 1.00 0.00 C ATOM 572 CG ASP A 41 2.769 1.410 7.406 1.00 0.00 C ATOM 573 OD1 ASP A 41 2.828 0.222 7.683 1.00 0.00 O ATOM 574 OD2 ASP A 41 3.590 2.237 7.768 1.00 0.00 O ATOM 0 H ASP A 41 1.770 1.468 3.891 1.00 0.00 H new ATOM 0 HA ASP A 41 1.071 -0.216 6.313 1.00 0.00 H new ATOM 0 HB2 ASP A 41 1.921 2.683 5.878 1.00 0.00 H new ATOM 0 HB3 ASP A 41 0.817 2.315 7.189 1.00 0.00 H new ATOM 579 N PRO A 42 -0.957 0.149 4.504 1.00 0.00 N ATOM 580 CA PRO A 42 -2.372 0.295 4.082 1.00 0.00 C ATOM 581 C PRO A 42 -3.313 -0.155 5.204 1.00 0.00 C ATOM 582 O PRO A 42 -4.212 0.562 5.597 1.00 0.00 O ATOM 583 CB PRO A 42 -2.485 -0.631 2.874 1.00 0.00 C ATOM 584 CG PRO A 42 -1.403 -1.648 3.063 1.00 0.00 C ATOM 585 CD PRO A 42 -0.290 -0.970 3.820 1.00 0.00 C ATOM 0 HA PRO A 42 -2.645 1.324 3.850 1.00 0.00 H new ATOM 0 HB2 PRO A 42 -3.467 -1.103 2.829 1.00 0.00 H new ATOM 0 HB3 PRO A 42 -2.352 -0.082 1.942 1.00 0.00 H new ATOM 0 HG2 PRO A 42 -1.776 -2.510 3.616 1.00 0.00 H new ATOM 0 HG3 PRO A 42 -1.047 -2.016 2.101 1.00 0.00 H new ATOM 0 HD2 PRO A 42 0.181 -1.649 4.531 1.00 0.00 H new ATOM 0 HD3 PRO A 42 0.493 -0.618 3.149 1.00 0.00 H new ATOM 593 N ARG A 43 -3.111 -1.334 5.722 1.00 0.00 N ATOM 594 CA ARG A 43 -3.993 -1.829 6.819 1.00 0.00 C ATOM 595 C ARG A 43 -3.368 -3.056 7.487 1.00 0.00 C ATOM 596 O ARG A 43 -4.058 -3.911 8.007 1.00 0.00 O ATOM 597 CB ARG A 43 -5.306 -2.204 6.132 1.00 0.00 C ATOM 598 CG ARG A 43 -6.479 -1.608 6.913 1.00 0.00 C ATOM 599 CD ARG A 43 -7.707 -2.506 6.751 1.00 0.00 C ATOM 600 NE ARG A 43 -8.842 -1.563 6.522 1.00 0.00 N ATOM 601 CZ ARG A 43 -10.039 -2.009 6.215 1.00 0.00 C ATOM 602 NH1 ARG A 43 -10.272 -3.294 6.100 1.00 0.00 N ATOM 603 NH2 ARG A 43 -11.010 -1.160 6.019 1.00 0.00 N ATOM 0 H ARG A 43 -2.374 -1.977 5.434 1.00 0.00 H new ATOM 0 HA ARG A 43 -4.140 -1.083 7.600 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -5.312 -1.833 5.107 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -5.404 -3.288 6.079 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -6.219 -1.516 7.967 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -6.699 -0.604 6.550 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -7.587 -3.192 5.912 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -7.872 -3.115 7.640 1.00 0.00 H new ATOM 0 HE ARG A 43 -8.686 -0.558 6.605 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -9.518 -3.964 6.250 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -11.207 -3.623 5.861 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -10.837 -0.158 6.104 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -11.942 -1.498 5.780 1.00 0.00 H new ATOM 617 N LYS A 44 -2.066 -3.149 7.479 1.00 0.00 N ATOM 618 CA LYS A 44 -1.399 -4.322 8.115 1.00 0.00 C ATOM 619 C LYS A 44 0.099 -4.051 8.284 1.00 0.00 C ATOM 620 O LYS A 44 0.583 -4.190 9.395 1.00 0.00 O ATOM 621 CB LYS A 44 -1.628 -5.481 7.144 1.00 0.00 C ATOM 622 CG LYS A 44 -1.195 -6.792 7.804 1.00 0.00 C ATOM 623 CD LYS A 44 0.273 -7.068 7.476 1.00 0.00 C ATOM 624 CE LYS A 44 0.528 -8.577 7.509 1.00 0.00 C ATOM 625 NZ LYS A 44 0.330 -8.965 8.934 1.00 0.00 N ATOM 626 OXT LYS A 44 0.733 -3.709 7.301 1.00 0.00 O ATOM 0 H LYS A 44 -1.436 -2.465 7.060 1.00 0.00 H new ATOM 0 HA LYS A 44 -1.797 -4.536 9.107 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -2.680 -5.532 6.864 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -1.062 -5.319 6.227 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -1.332 -6.731 8.884 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -1.818 -7.613 7.450 1.00 0.00 H new ATOM 0 HD2 LYS A 44 0.518 -6.668 6.492 1.00 0.00 H new ATOM 0 HD3 LYS A 44 0.918 -6.563 8.195 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -0.162 -9.109 6.854 1.00 0.00 H new ATOM 0 HE3 LYS A 44 1.536 -8.815 7.170 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 0.771 -9.891 9.106 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 0.768 -8.253 9.552 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -0.688 -9.023 9.140 1.00 0.00 H new TER 640 LYS A 44 HETATM 641 C ACE B 45 7.826 13.210 3.857 1.00 0.00 C HETATM 642 O ACE B 45 8.298 13.914 2.986 1.00 0.00 O HETATM 643 CH3 ACE B 45 6.855 13.788 4.888 1.00 0.00 C HETATM 0 H1 ACE B 45 5.901 13.264 4.823 1.00 0.00 H new HETATM 0 H2 ACE B 45 7.270 13.664 5.888 1.00 0.00 H new HETATM 0 H3 ACE B 45 6.701 14.848 4.688 1.00 0.00 H new ATOM 647 N PRO B 46 8.100 11.942 3.999 1.00 0.00 N ATOM 648 CA PRO B 46 8.384 11.123 2.791 1.00 0.00 C ATOM 649 C PRO B 46 7.111 10.418 2.314 1.00 0.00 C ATOM 650 O PRO B 46 6.817 9.309 2.710 1.00 0.00 O ATOM 651 CB PRO B 46 9.418 10.107 3.271 1.00 0.00 C ATOM 652 CG PRO B 46 9.194 9.998 4.742 1.00 0.00 C ATOM 653 CD PRO B 46 8.678 11.335 5.206 1.00 0.00 C ATOM 0 HA PRO B 46 8.740 11.717 1.949 1.00 0.00 H new ATOM 0 HB2 PRO B 46 9.284 9.144 2.778 1.00 0.00 H new ATOM 0 HB3 PRO B 46 10.432 10.440 3.049 1.00 0.00 H new ATOM 0 HG2 PRO B 46 8.477 9.208 4.966 1.00 0.00 H new ATOM 0 HG3 PRO B 46 10.121 9.742 5.256 1.00 0.00 H new ATOM 0 HD2 PRO B 46 7.930 11.222 5.991 1.00 0.00 H new ATOM 0 HD3 PRO B 46 9.479 11.950 5.615 1.00 0.00 H new ATOM 661 N LEU B 47 6.354 11.057 1.462 1.00 0.00 N ATOM 662 CA LEU B 47 5.100 10.424 0.959 1.00 0.00 C ATOM 663 C LEU B 47 4.455 11.315 -0.114 1.00 0.00 C ATOM 664 O LEU B 47 4.288 12.500 0.096 1.00 0.00 O ATOM 665 CB LEU B 47 4.192 10.324 2.186 1.00 0.00 C ATOM 666 CG LEU B 47 2.884 9.630 1.803 1.00 0.00 C ATOM 667 CD1 LEU B 47 2.450 8.698 2.936 1.00 0.00 C ATOM 668 CD2 LEU B 47 1.800 10.683 1.563 1.00 0.00 C ATOM 0 H LEU B 47 6.549 11.988 1.093 1.00 0.00 H new ATOM 0 HA LEU B 47 5.279 9.451 0.502 1.00 0.00 H new ATOM 0 HB2 LEU B 47 4.693 9.766 2.977 1.00 0.00 H new ATOM 0 HB3 LEU B 47 3.985 11.319 2.580 1.00 0.00 H new ATOM 0 HG LEU B 47 3.033 9.049 0.893 1.00 0.00 H new ATOM 0 HD11 LEU B 47 1.518 8.203 2.663 1.00 0.00 H new ATOM 0 HD12 LEU B 47 3.222 7.948 3.106 1.00 0.00 H new ATOM 0 HD13 LEU B 47 2.300 9.278 3.847 1.00 0.00 H new ATOM 0 HD21 LEU B 47 0.867 10.189 1.290 1.00 0.00 H new ATOM 0 HD22 LEU B 47 1.650 11.265 2.473 1.00 0.00 H new ATOM 0 HD23 LEU B 47 2.109 11.346 0.755 1.00 0.00 H new ATOM 680 N PRO B 48 4.111 10.723 -1.235 1.00 0.00 N ATOM 681 CA PRO B 48 3.481 11.499 -2.332 1.00 0.00 C ATOM 682 C PRO B 48 2.037 11.871 -1.962 1.00 0.00 C ATOM 683 O PRO B 48 1.345 11.095 -1.333 1.00 0.00 O ATOM 684 CB PRO B 48 3.508 10.539 -3.518 1.00 0.00 C ATOM 685 CG PRO B 48 3.554 9.174 -2.908 1.00 0.00 C ATOM 686 CD PRO B 48 4.269 9.303 -1.588 1.00 0.00 C ATOM 0 HA PRO B 48 3.994 12.437 -2.541 1.00 0.00 H new ATOM 0 HB2 PRO B 48 2.625 10.662 -4.146 1.00 0.00 H new ATOM 0 HB3 PRO B 48 4.377 10.718 -4.151 1.00 0.00 H new ATOM 0 HG2 PRO B 48 2.547 8.782 -2.764 1.00 0.00 H new ATOM 0 HG3 PRO B 48 4.077 8.477 -3.563 1.00 0.00 H new ATOM 0 HD2 PRO B 48 3.831 8.652 -0.831 1.00 0.00 H new ATOM 0 HD3 PRO B 48 5.320 9.028 -1.675 1.00 0.00 H new ATOM 694 N PRO B 49 1.627 13.050 -2.367 1.00 0.00 N ATOM 695 CA PRO B 49 0.249 13.512 -2.064 1.00 0.00 C ATOM 696 C PRO B 49 -0.768 12.761 -2.930 1.00 0.00 C ATOM 697 O PRO B 49 -0.449 11.774 -3.563 1.00 0.00 O ATOM 698 CB PRO B 49 0.279 14.993 -2.425 1.00 0.00 C ATOM 699 CG PRO B 49 1.377 15.125 -3.432 1.00 0.00 C ATOM 700 CD PRO B 49 2.388 14.051 -3.130 1.00 0.00 C ATOM 0 HA PRO B 49 -0.043 13.337 -1.029 1.00 0.00 H new ATOM 0 HB2 PRO B 49 -0.676 15.318 -2.838 1.00 0.00 H new ATOM 0 HB3 PRO B 49 0.473 15.609 -1.547 1.00 0.00 H new ATOM 0 HG2 PRO B 49 0.987 15.013 -4.444 1.00 0.00 H new ATOM 0 HG3 PRO B 49 1.835 16.112 -3.375 1.00 0.00 H new ATOM 0 HD2 PRO B 49 2.803 13.625 -4.044 1.00 0.00 H new ATOM 0 HD3 PRO B 49 3.225 14.442 -2.552 1.00 0.00 H new ATOM 708 N TYR B 50 -1.988 13.222 -2.962 1.00 0.00 N ATOM 709 CA TYR B 50 -3.023 12.535 -3.787 1.00 0.00 C ATOM 710 C TYR B 50 -4.284 13.399 -3.881 1.00 0.00 C ATOM 711 O TYR B 50 -4.495 13.993 -4.925 1.00 0.00 O ATOM 712 CB TYR B 50 -3.321 11.232 -3.046 1.00 0.00 C ATOM 713 CG TYR B 50 -4.060 10.287 -3.963 1.00 0.00 C ATOM 714 CD1 TYR B 50 -3.402 9.719 -5.060 1.00 0.00 C ATOM 715 CD2 TYR B 50 -5.403 9.981 -3.717 1.00 0.00 C ATOM 716 CE1 TYR B 50 -4.088 8.845 -5.912 1.00 0.00 C ATOM 717 CE2 TYR B 50 -6.090 9.106 -4.568 1.00 0.00 C ATOM 718 CZ TYR B 50 -5.433 8.538 -5.665 1.00 0.00 C ATOM 719 OH TYR B 50 -6.108 7.676 -6.504 1.00 0.00 O ATOM 720 OXT TYR B 50 -5.016 13.451 -2.907 1.00 0.00 O ATOM 0 H TYR B 50 -2.313 14.044 -2.453 1.00 0.00 H new ATOM 0 HA TYR B 50 -2.684 12.355 -4.807 1.00 0.00 H new ATOM 0 HB2 TYR B 50 -2.392 10.774 -2.707 1.00 0.00 H new ATOM 0 HB3 TYR B 50 -3.919 11.435 -2.158 1.00 0.00 H new ATOM 0 HD1 TYR B 50 -2.365 9.955 -5.249 1.00 0.00 H new ATOM 0 HD2 TYR B 50 -5.910 10.420 -2.870 1.00 0.00 H new ATOM 0 HE1 TYR B 50 -3.581 8.408 -6.759 1.00 0.00 H new ATOM 0 HE2 TYR B 50 -7.126 8.870 -4.377 1.00 0.00 H new ATOM 0 HH TYR B 50 -5.464 7.104 -6.972 1.00 0.00 H new TER 730 TYR B 50