USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 210 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 NoAdj-H: A 1 CYS H1 : A 1 CYS N : A 30 PRO C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 30 PRO C :(NH2R) USER MOD Set 1.1: A 21 ASN :FLIP amide:sc= 0.252 F(o=-1.6,f=0.48) USER MOD Set 1.2: A 22 LYS NZ :NH3+ -175:sc= 0.225 (180deg=-0.157) USER MOD Single : A 1 CYS N :NH3+ 176:sc= 0.032 (180deg=0.0304) USER MOD Single : A 4 SER OG : rot 180:sc= 0.141 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= -0.0225 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 ASN :FLIP amide:sc= -0.0469 F(o=-0.89,f=-0.047) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.309 1.174 -5.628 1.00 0.00 N ATOM 2 CA CYS A 1 4.897 -0.137 -5.205 1.00 0.00 C ATOM 3 C CYS A 1 4.026 -1.236 -5.825 1.00 0.00 C ATOM 4 O CYS A 1 4.534 -2.153 -6.441 1.00 0.00 O ATOM 5 CB CYS A 1 4.863 -0.269 -3.676 1.00 0.00 C ATOM 6 SG CYS A 1 6.377 0.035 -2.733 1.00 0.00 S ATOM 0 H3 CYS A 1 4.830 1.951 -5.173 1.00 0.00 H new ATOM 0 HA CYS A 1 5.934 -0.214 -5.531 1.00 0.00 H new ATOM 0 HB2 CYS A 1 4.101 0.416 -3.304 1.00 0.00 H new ATOM 0 HB3 CYS A 1 4.526 -1.279 -3.441 1.00 0.00 H new ATOM 11 N GLY A 2 2.735 -1.095 -5.636 1.00 0.00 N ATOM 12 CA GLY A 2 1.765 -2.082 -6.178 1.00 0.00 C ATOM 13 C GLY A 2 0.528 -1.343 -6.682 1.00 0.00 C ATOM 14 O GLY A 2 0.477 -0.957 -7.835 1.00 0.00 O ATOM 0 H GLY A 2 2.312 -0.323 -5.120 1.00 0.00 H new ATOM 0 HA2 GLY A 2 2.220 -2.650 -6.989 1.00 0.00 H new ATOM 0 HA3 GLY A 2 1.486 -2.798 -5.405 1.00 0.00 H new ATOM 18 N GLU A 3 -0.419 -1.166 -5.793 1.00 0.00 N ATOM 19 CA GLU A 3 -1.704 -0.464 -6.124 1.00 0.00 C ATOM 20 C GLU A 3 -2.698 -0.475 -4.948 1.00 0.00 C ATOM 21 O GLU A 3 -2.340 -0.734 -3.817 1.00 0.00 O ATOM 22 CB GLU A 3 -2.370 -1.154 -7.338 1.00 0.00 C ATOM 23 CG GLU A 3 -2.837 -0.095 -8.360 1.00 0.00 C ATOM 24 CD GLU A 3 -3.934 -0.707 -9.247 1.00 0.00 C ATOM 25 OE1 GLU A 3 -3.560 -1.294 -10.248 1.00 0.00 O ATOM 26 OE2 GLU A 3 -5.086 -0.553 -8.872 1.00 0.00 O ATOM 0 H GLU A 3 -0.355 -1.486 -4.827 1.00 0.00 H new ATOM 0 HA GLU A 3 -1.456 0.573 -6.349 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -1.665 -1.839 -7.809 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -3.220 -1.750 -7.006 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -3.218 0.785 -7.843 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -1.997 0.234 -8.972 1.00 0.00 H new ATOM 33 N SER A 4 -3.933 -0.188 -5.276 1.00 0.00 N ATOM 34 CA SER A 4 -5.033 -0.149 -4.268 1.00 0.00 C ATOM 35 C SER A 4 -5.099 -1.382 -3.363 1.00 0.00 C ATOM 36 O SER A 4 -5.088 -2.511 -3.814 1.00 0.00 O ATOM 37 CB SER A 4 -6.426 0.003 -4.969 1.00 0.00 C ATOM 38 OG SER A 4 -6.191 0.090 -6.367 1.00 0.00 O ATOM 0 H SER A 4 -4.231 0.027 -6.228 1.00 0.00 H new ATOM 0 HA SER A 4 -4.804 0.714 -3.643 1.00 0.00 H new ATOM 0 HB2 SER A 4 -7.066 -0.849 -4.740 1.00 0.00 H new ATOM 0 HB3 SER A 4 -6.941 0.894 -4.610 1.00 0.00 H new ATOM 0 HG SER A 4 -7.046 0.184 -6.837 1.00 0.00 H new ATOM 44 N CYS A 5 -5.163 -1.078 -2.093 1.00 0.00 N ATOM 45 CA CYS A 5 -5.238 -2.107 -1.020 1.00 0.00 C ATOM 46 C CYS A 5 -6.688 -2.212 -0.523 1.00 0.00 C ATOM 47 O CYS A 5 -6.954 -2.454 0.640 1.00 0.00 O ATOM 48 CB CYS A 5 -4.274 -1.667 0.096 1.00 0.00 C ATOM 49 SG CYS A 5 -4.083 0.113 0.364 1.00 0.00 S ATOM 0 H CYS A 5 -5.166 -0.119 -1.746 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.948 -3.095 -1.376 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.611 -2.116 1.031 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.291 -2.084 -0.122 1.00 0.00 H new ATOM 54 N VAL A 6 -7.585 -2.026 -1.456 1.00 0.00 N ATOM 55 CA VAL A 6 -9.047 -2.088 -1.157 1.00 0.00 C ATOM 56 C VAL A 6 -9.491 -3.549 -0.984 1.00 0.00 C ATOM 57 O VAL A 6 -9.857 -3.963 0.099 1.00 0.00 O ATOM 58 CB VAL A 6 -9.815 -1.409 -2.328 1.00 0.00 C ATOM 59 CG1 VAL A 6 -11.336 -1.419 -2.041 1.00 0.00 C ATOM 60 CG2 VAL A 6 -9.344 0.054 -2.470 1.00 0.00 C ATOM 0 H VAL A 6 -7.361 -1.830 -2.432 1.00 0.00 H new ATOM 0 HA VAL A 6 -9.265 -1.564 -0.226 1.00 0.00 H new ATOM 0 HB VAL A 6 -9.615 -1.958 -3.248 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -11.865 -0.942 -2.866 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -11.680 -2.448 -1.936 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -11.536 -0.874 -1.118 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -9.881 0.531 -3.290 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -9.544 0.592 -1.543 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -8.274 0.073 -2.677 1.00 0.00 H new ATOM 70 N TRP A 7 -9.439 -4.277 -2.070 1.00 0.00 N ATOM 71 CA TRP A 7 -9.838 -5.712 -2.072 1.00 0.00 C ATOM 72 C TRP A 7 -8.868 -6.580 -1.261 1.00 0.00 C ATOM 73 O TRP A 7 -9.282 -7.465 -0.538 1.00 0.00 O ATOM 74 CB TRP A 7 -9.880 -6.195 -3.522 1.00 0.00 C ATOM 75 CG TRP A 7 -10.769 -7.445 -3.606 1.00 0.00 C ATOM 76 CD1 TRP A 7 -12.135 -7.447 -3.666 1.00 0.00 C ATOM 77 CD2 TRP A 7 -10.333 -8.736 -3.625 1.00 0.00 C ATOM 78 NE1 TRP A 7 -12.450 -8.720 -3.716 1.00 0.00 N ATOM 79 CE2 TRP A 7 -11.446 -9.572 -3.698 1.00 0.00 C ATOM 80 CE3 TRP A 7 -9.054 -9.287 -3.585 1.00 0.00 C ATOM 81 CZ2 TRP A 7 -11.281 -10.954 -3.728 1.00 0.00 C ATOM 82 CZ3 TRP A 7 -8.887 -10.669 -3.617 1.00 0.00 C ATOM 83 CH2 TRP A 7 -10.000 -11.503 -3.688 1.00 0.00 C ATOM 0 H TRP A 7 -9.129 -3.926 -2.976 1.00 0.00 H new ATOM 0 HA TRP A 7 -10.818 -5.804 -1.603 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -10.271 -5.410 -4.169 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -8.874 -6.424 -3.872 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -12.801 -6.597 -3.671 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -13.420 -9.032 -3.766 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -8.190 -8.641 -3.529 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -12.145 -11.600 -3.782 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -7.895 -11.094 -3.587 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -9.871 -12.575 -3.712 1.00 0.00 H new ATOM 94 N ILE A 8 -7.603 -6.285 -1.422 1.00 0.00 N ATOM 95 CA ILE A 8 -6.532 -7.034 -0.706 1.00 0.00 C ATOM 96 C ILE A 8 -5.345 -6.088 -0.401 1.00 0.00 C ATOM 97 O ILE A 8 -4.832 -5.464 -1.309 1.00 0.00 O ATOM 98 CB ILE A 8 -6.085 -8.237 -1.606 1.00 0.00 C ATOM 99 CG1 ILE A 8 -4.974 -9.075 -0.904 1.00 0.00 C ATOM 100 CG2 ILE A 8 -5.569 -7.750 -2.988 1.00 0.00 C ATOM 101 CD1 ILE A 8 -5.611 -10.086 0.065 1.00 0.00 C ATOM 0 H ILE A 8 -7.263 -5.541 -2.032 1.00 0.00 H new ATOM 0 HA ILE A 8 -6.901 -7.418 0.245 1.00 0.00 H new ATOM 0 HB ILE A 8 -6.963 -8.865 -1.762 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -4.377 -9.600 -1.650 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -4.297 -8.415 -0.361 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -5.267 -8.609 -3.587 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -6.363 -7.209 -3.503 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -4.714 -7.089 -2.845 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -4.828 -10.667 0.551 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -6.188 -9.552 0.820 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -6.269 -10.756 -0.489 1.00 0.00 H new ATOM 113 N PRO A 9 -4.934 -5.999 0.848 1.00 0.00 N ATOM 114 CA PRO A 9 -3.765 -5.163 1.249 1.00 0.00 C ATOM 115 C PRO A 9 -2.442 -5.788 0.783 1.00 0.00 C ATOM 116 O PRO A 9 -2.320 -6.993 0.671 1.00 0.00 O ATOM 117 CB PRO A 9 -3.840 -5.048 2.767 1.00 0.00 C ATOM 118 CG PRO A 9 -4.785 -6.161 3.247 1.00 0.00 C ATOM 119 CD PRO A 9 -5.552 -6.690 2.022 1.00 0.00 C ATOM 0 HA PRO A 9 -3.797 -4.179 0.781 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -2.852 -5.160 3.213 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -4.214 -4.068 3.063 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -4.220 -6.964 3.719 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -5.479 -5.777 3.995 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -5.459 -7.773 1.936 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -6.616 -6.466 2.096 1.00 0.00 H new ATOM 127 N CYS A 10 -1.494 -4.923 0.529 1.00 0.00 N ATOM 128 CA CYS A 10 -0.138 -5.358 0.066 1.00 0.00 C ATOM 129 C CYS A 10 0.646 -5.999 1.220 1.00 0.00 C ATOM 130 O CYS A 10 0.402 -5.705 2.375 1.00 0.00 O ATOM 131 CB CYS A 10 0.617 -4.132 -0.455 1.00 0.00 C ATOM 132 SG CYS A 10 0.201 -2.552 0.324 1.00 0.00 S ATOM 0 H CYS A 10 -1.603 -3.913 0.624 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.246 -6.099 -0.726 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.685 -4.307 -0.327 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.434 -4.046 -1.526 1.00 0.00 H new ATOM 137 N ILE A 11 1.565 -6.857 0.856 1.00 0.00 N ATOM 138 CA ILE A 11 2.418 -7.568 1.861 1.00 0.00 C ATOM 139 C ILE A 11 3.878 -7.164 1.624 1.00 0.00 C ATOM 140 O ILE A 11 4.582 -6.800 2.546 1.00 0.00 O ATOM 141 CB ILE A 11 2.241 -9.087 1.686 1.00 0.00 C ATOM 142 CG1 ILE A 11 0.734 -9.466 1.809 1.00 0.00 C ATOM 143 CG2 ILE A 11 3.055 -9.836 2.774 1.00 0.00 C ATOM 144 CD1 ILE A 11 0.501 -10.900 1.297 1.00 0.00 C ATOM 0 H ILE A 11 1.765 -7.100 -0.114 1.00 0.00 H new ATOM 0 HA ILE A 11 2.129 -7.299 2.877 1.00 0.00 H new ATOM 0 HB ILE A 11 2.602 -9.375 0.699 1.00 0.00 H new ATOM 0 HG12 ILE A 11 0.416 -9.387 2.849 1.00 0.00 H new ATOM 0 HG13 ILE A 11 0.127 -8.765 1.236 1.00 0.00 H new ATOM 0 HG21 ILE A 11 2.928 -10.911 2.648 1.00 0.00 H new ATOM 0 HG22 ILE A 11 4.111 -9.582 2.678 1.00 0.00 H new ATOM 0 HG23 ILE A 11 2.699 -9.542 3.761 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -0.556 -11.152 1.389 1.00 0.00 H new ATOM 0 HD12 ILE A 11 0.800 -10.966 0.251 1.00 0.00 H new ATOM 0 HD13 ILE A 11 1.093 -11.598 1.889 1.00 0.00 H new ATOM 156 N SER A 12 4.277 -7.246 0.380 1.00 0.00 N ATOM 157 CA SER A 12 5.666 -6.889 -0.024 1.00 0.00 C ATOM 158 C SER A 12 5.955 -5.411 0.268 1.00 0.00 C ATOM 159 O SER A 12 7.020 -5.068 0.745 1.00 0.00 O ATOM 160 CB SER A 12 5.817 -7.169 -1.521 1.00 0.00 C ATOM 161 OG SER A 12 5.771 -8.586 -1.615 1.00 0.00 O ATOM 0 H SER A 12 3.681 -7.553 -0.389 1.00 0.00 H new ATOM 0 HA SER A 12 6.378 -7.486 0.546 1.00 0.00 H new ATOM 0 HB2 SER A 12 5.016 -6.705 -2.096 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.757 -6.774 -1.908 1.00 0.00 H new ATOM 0 HG SER A 12 5.860 -8.855 -2.553 1.00 0.00 H new ATOM 167 N ALA A 13 4.978 -4.589 -0.032 1.00 0.00 N ATOM 168 CA ALA A 13 5.096 -3.117 0.191 1.00 0.00 C ATOM 169 C ALA A 13 5.436 -2.773 1.648 1.00 0.00 C ATOM 170 O ALA A 13 5.991 -1.724 1.904 1.00 0.00 O ATOM 171 CB ALA A 13 3.770 -2.448 -0.194 1.00 0.00 C ATOM 0 H ALA A 13 4.087 -4.885 -0.430 1.00 0.00 H new ATOM 0 HA ALA A 13 5.913 -2.749 -0.430 1.00 0.00 H new ATOM 0 HB1 ALA A 13 3.845 -1.372 -0.035 1.00 0.00 H new ATOM 0 HB2 ALA A 13 3.554 -2.645 -1.244 1.00 0.00 H new ATOM 0 HB3 ALA A 13 2.967 -2.851 0.423 1.00 0.00 H new ATOM 177 N ALA A 14 5.095 -3.663 2.552 1.00 0.00 N ATOM 178 CA ALA A 14 5.375 -3.442 4.010 1.00 0.00 C ATOM 179 C ALA A 14 6.843 -3.042 4.220 1.00 0.00 C ATOM 180 O ALA A 14 7.136 -2.125 4.961 1.00 0.00 O ATOM 181 CB ALA A 14 5.074 -4.736 4.776 1.00 0.00 C ATOM 0 H ALA A 14 4.628 -4.545 2.339 1.00 0.00 H new ATOM 0 HA ALA A 14 4.742 -2.635 4.380 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.274 -4.586 5.837 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.027 -5.005 4.639 1.00 0.00 H new ATOM 0 HB3 ALA A 14 5.707 -5.539 4.397 1.00 0.00 H new ATOM 187 N LEU A 15 7.711 -3.756 3.546 1.00 0.00 N ATOM 188 CA LEU A 15 9.173 -3.498 3.631 1.00 0.00 C ATOM 189 C LEU A 15 9.558 -2.513 2.510 1.00 0.00 C ATOM 190 O LEU A 15 10.536 -2.692 1.807 1.00 0.00 O ATOM 191 CB LEU A 15 9.908 -4.856 3.481 1.00 0.00 C ATOM 192 CG LEU A 15 9.969 -5.573 4.860 1.00 0.00 C ATOM 193 CD1 LEU A 15 10.218 -7.078 4.640 1.00 0.00 C ATOM 194 CD2 LEU A 15 11.128 -4.989 5.704 1.00 0.00 C ATOM 0 H LEU A 15 7.455 -4.525 2.926 1.00 0.00 H new ATOM 0 HA LEU A 15 9.454 -3.054 4.586 1.00 0.00 H new ATOM 0 HB2 LEU A 15 9.389 -5.484 2.756 1.00 0.00 H new ATOM 0 HB3 LEU A 15 10.916 -4.695 3.099 1.00 0.00 H new ATOM 0 HG LEU A 15 9.025 -5.423 5.385 1.00 0.00 H new ATOM 0 HD11 LEU A 15 10.261 -7.584 5.604 1.00 0.00 H new ATOM 0 HD12 LEU A 15 9.406 -7.498 4.046 1.00 0.00 H new ATOM 0 HD13 LEU A 15 11.162 -7.217 4.114 1.00 0.00 H new ATOM 0 HD21 LEU A 15 11.166 -5.495 6.669 1.00 0.00 H new ATOM 0 HD22 LEU A 15 12.071 -5.138 5.179 1.00 0.00 H new ATOM 0 HD23 LEU A 15 10.964 -3.923 5.860 1.00 0.00 H new ATOM 206 N GLY A 16 8.754 -1.486 2.387 1.00 0.00 N ATOM 207 CA GLY A 16 8.976 -0.439 1.357 1.00 0.00 C ATOM 208 C GLY A 16 7.948 0.682 1.534 1.00 0.00 C ATOM 209 O GLY A 16 8.123 1.552 2.365 1.00 0.00 O ATOM 0 H GLY A 16 7.935 -1.331 2.975 1.00 0.00 H new ATOM 0 HA2 GLY A 16 9.986 -0.037 1.444 1.00 0.00 H new ATOM 0 HA3 GLY A 16 8.890 -0.871 0.360 1.00 0.00 H new ATOM 213 N CYS A 17 6.903 0.622 0.745 1.00 0.00 N ATOM 214 CA CYS A 17 5.824 1.652 0.811 1.00 0.00 C ATOM 215 C CYS A 17 4.810 1.360 1.932 1.00 0.00 C ATOM 216 O CYS A 17 5.068 0.576 2.825 1.00 0.00 O ATOM 217 CB CYS A 17 5.119 1.683 -0.555 1.00 0.00 C ATOM 218 SG CYS A 17 6.113 1.916 -2.050 1.00 0.00 S ATOM 0 H CYS A 17 6.752 -0.108 0.049 1.00 0.00 H new ATOM 0 HA CYS A 17 6.269 2.620 1.041 1.00 0.00 H new ATOM 0 HB2 CYS A 17 4.574 0.746 -0.665 1.00 0.00 H new ATOM 0 HB3 CYS A 17 4.378 2.482 -0.525 1.00 0.00 H new ATOM 223 N SER A 18 3.682 2.020 1.842 1.00 0.00 N ATOM 224 CA SER A 18 2.587 1.855 2.844 1.00 0.00 C ATOM 225 C SER A 18 1.236 2.013 2.135 1.00 0.00 C ATOM 226 O SER A 18 1.156 2.599 1.073 1.00 0.00 O ATOM 227 CB SER A 18 2.748 2.928 3.934 1.00 0.00 C ATOM 228 OG SER A 18 1.794 2.570 4.925 1.00 0.00 O ATOM 0 H SER A 18 3.471 2.683 1.096 1.00 0.00 H new ATOM 0 HA SER A 18 2.633 0.868 3.304 1.00 0.00 H new ATOM 0 HB2 SER A 18 3.760 2.934 4.340 1.00 0.00 H new ATOM 0 HB3 SER A 18 2.557 3.926 3.540 1.00 0.00 H new ATOM 0 HG SER A 18 1.834 3.212 5.665 1.00 0.00 H new ATOM 234 N CYS A 19 0.214 1.478 2.752 1.00 0.00 N ATOM 235 CA CYS A 19 -1.157 1.564 2.165 1.00 0.00 C ATOM 236 C CYS A 19 -1.936 2.721 2.791 1.00 0.00 C ATOM 237 O CYS A 19 -2.139 2.767 3.990 1.00 0.00 O ATOM 238 CB CYS A 19 -1.893 0.244 2.415 1.00 0.00 C ATOM 239 SG CYS A 19 -3.701 0.284 2.340 1.00 0.00 S ATOM 0 H CYS A 19 0.271 0.983 3.642 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.077 1.744 1.093 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.540 -0.484 1.685 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -1.603 -0.124 3.399 1.00 0.00 H new ATOM 244 N LYS A 20 -2.342 3.624 1.937 1.00 0.00 N ATOM 245 CA LYS A 20 -3.119 4.821 2.369 1.00 0.00 C ATOM 246 C LYS A 20 -3.946 5.314 1.176 1.00 0.00 C ATOM 247 O LYS A 20 -3.446 5.396 0.070 1.00 0.00 O ATOM 248 CB LYS A 20 -2.139 5.920 2.834 1.00 0.00 C ATOM 249 CG LYS A 20 -2.918 6.982 3.647 1.00 0.00 C ATOM 250 CD LYS A 20 -1.943 7.757 4.556 1.00 0.00 C ATOM 251 CE LYS A 20 -2.752 8.607 5.550 1.00 0.00 C ATOM 252 NZ LYS A 20 -1.831 9.278 6.508 1.00 0.00 N ATOM 0 H LYS A 20 -2.162 3.579 0.934 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.784 4.572 3.196 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.348 5.485 3.445 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.658 6.384 1.973 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.426 7.670 2.972 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -3.688 6.500 4.250 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.297 7.063 5.093 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.295 8.395 3.955 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -3.338 9.352 5.012 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -3.458 7.977 6.091 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.384 9.851 7.177 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.291 8.560 7.031 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.175 9.893 5.986 1.00 0.00 H new ATOM 266 N ASN A 21 -5.190 5.622 1.455 1.00 0.00 N ATOM 267 CA ASN A 21 -6.144 6.118 0.412 1.00 0.00 C ATOM 268 C ASN A 21 -6.123 5.201 -0.824 1.00 0.00 C ATOM 269 O ASN A 21 -5.669 5.579 -1.888 1.00 0.00 O ATOM 270 CB ASN A 21 -5.751 7.572 0.029 1.00 0.00 C ATOM 271 CG ASN A 21 -6.977 8.293 -0.553 1.00 0.00 C ATOM 272 OD1 ASN A 21 -7.426 7.941 -1.726 1.00 0.00 O flip ATOM 273 ND2 ASN A 21 -7.535 9.182 0.057 1.00 0.00 N flip ATOM 0 H ASN A 21 -5.595 5.548 2.388 1.00 0.00 H new ATOM 0 HA ASN A 21 -7.159 6.108 0.809 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -5.384 8.105 0.906 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -4.941 7.562 -0.700 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -7.191 9.464 0.975 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -8.348 9.647 -0.348 1.00 0.00 H new ATOM 280 N LYS A 22 -6.626 4.010 -0.610 1.00 0.00 N ATOM 281 CA LYS A 22 -6.713 2.949 -1.667 1.00 0.00 C ATOM 282 C LYS A 22 -5.513 2.901 -2.643 1.00 0.00 C ATOM 283 O LYS A 22 -5.681 2.790 -3.842 1.00 0.00 O ATOM 284 CB LYS A 22 -8.060 3.165 -2.440 1.00 0.00 C ATOM 285 CG LYS A 22 -8.145 4.576 -3.083 1.00 0.00 C ATOM 286 CD LYS A 22 -9.464 4.722 -3.859 1.00 0.00 C ATOM 287 CE LYS A 22 -9.396 5.966 -4.766 1.00 0.00 C ATOM 288 NZ LYS A 22 -9.130 7.187 -3.953 1.00 0.00 N ATOM 0 H LYS A 22 -6.996 3.717 0.294 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.682 1.980 -1.168 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -8.157 2.407 -3.217 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -8.897 3.028 -1.755 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -8.082 5.341 -2.310 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -7.300 4.730 -3.754 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -9.644 3.831 -4.460 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -10.299 4.812 -3.164 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -8.610 5.839 -5.511 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -10.334 6.080 -5.309 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -9.171 8.027 -4.565 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -9.847 7.269 -3.204 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -8.186 7.118 -3.522 1.00 0.00 H new ATOM 302 N VAL A 23 -4.329 3.006 -2.087 1.00 0.00 N ATOM 303 CA VAL A 23 -3.073 2.969 -2.888 1.00 0.00 C ATOM 304 C VAL A 23 -1.937 2.400 -2.012 1.00 0.00 C ATOM 305 O VAL A 23 -1.780 2.850 -0.894 1.00 0.00 O ATOM 306 CB VAL A 23 -2.808 4.442 -3.379 1.00 0.00 C ATOM 307 CG1 VAL A 23 -1.425 4.999 -2.967 1.00 0.00 C ATOM 308 CG2 VAL A 23 -2.948 4.490 -4.916 1.00 0.00 C ATOM 0 H VAL A 23 -4.182 3.119 -1.084 1.00 0.00 H new ATOM 0 HA VAL A 23 -3.141 2.319 -3.760 1.00 0.00 H new ATOM 0 HB VAL A 23 -3.549 5.076 -2.892 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -1.317 6.017 -3.341 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -1.343 5.001 -1.880 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -0.640 4.372 -3.389 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -2.766 5.506 -5.266 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -2.222 3.815 -5.369 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -3.955 4.183 -5.199 1.00 0.00 H new ATOM 318 N CYS A 24 -1.180 1.448 -2.513 1.00 0.00 N ATOM 319 CA CYS A 24 -0.060 0.866 -1.690 1.00 0.00 C ATOM 320 C CYS A 24 1.276 1.555 -2.013 1.00 0.00 C ATOM 321 O CYS A 24 2.298 0.911 -2.136 1.00 0.00 O ATOM 322 CB CYS A 24 0.023 -0.646 -1.986 1.00 0.00 C ATOM 323 SG CYS A 24 -1.063 -1.705 -1.004 1.00 0.00 S ATOM 0 H CYS A 24 -1.285 1.050 -3.446 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.260 1.029 -0.631 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -0.205 -0.803 -3.040 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.052 -0.971 -1.831 1.00 0.00 H new ATOM 328 N TYR A 25 1.228 2.856 -2.133 1.00 0.00 N ATOM 329 CA TYR A 25 2.453 3.654 -2.456 1.00 0.00 C ATOM 330 C TYR A 25 3.025 4.408 -1.259 1.00 0.00 C ATOM 331 O TYR A 25 2.366 4.611 -0.257 1.00 0.00 O ATOM 332 CB TYR A 25 2.123 4.679 -3.552 1.00 0.00 C ATOM 333 CG TYR A 25 1.349 4.083 -4.748 1.00 0.00 C ATOM 334 CD1 TYR A 25 1.325 2.727 -5.031 1.00 0.00 C ATOM 335 CD2 TYR A 25 0.651 4.939 -5.576 1.00 0.00 C ATOM 336 CE1 TYR A 25 0.622 2.251 -6.108 1.00 0.00 C ATOM 337 CE2 TYR A 25 -0.053 4.459 -6.657 1.00 0.00 C ATOM 338 CZ TYR A 25 -0.074 3.108 -6.932 1.00 0.00 C ATOM 339 OH TYR A 25 -0.779 2.619 -8.012 1.00 0.00 O ATOM 0 H TYR A 25 0.379 3.410 -2.019 1.00 0.00 H new ATOM 0 HA TYR A 25 3.205 2.936 -2.784 1.00 0.00 H new ATOM 0 HB2 TYR A 25 1.535 5.487 -3.116 1.00 0.00 H new ATOM 0 HB3 TYR A 25 3.051 5.121 -3.915 1.00 0.00 H new ATOM 0 HD1 TYR A 25 1.865 2.039 -4.398 1.00 0.00 H new ATOM 0 HD2 TYR A 25 0.657 6.000 -5.373 1.00 0.00 H new ATOM 0 HE1 TYR A 25 0.614 1.191 -6.313 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -0.592 5.145 -7.294 1.00 0.00 H new ATOM 0 HH TYR A 25 -1.211 3.361 -8.484 1.00 0.00 H new ATOM 349 N ARG A 26 4.263 4.803 -1.430 1.00 0.00 N ATOM 350 CA ARG A 26 4.998 5.562 -0.373 1.00 0.00 C ATOM 351 C ARG A 26 4.767 7.063 -0.608 1.00 0.00 C ATOM 352 O ARG A 26 5.625 7.887 -0.359 1.00 0.00 O ATOM 353 CB ARG A 26 6.506 5.215 -0.469 1.00 0.00 C ATOM 354 CG ARG A 26 7.039 5.422 -1.917 1.00 0.00 C ATOM 355 CD ARG A 26 8.347 6.234 -1.888 1.00 0.00 C ATOM 356 NE ARG A 26 8.000 7.685 -2.011 1.00 0.00 N ATOM 357 CZ ARG A 26 8.930 8.606 -2.038 1.00 0.00 C ATOM 358 NH1 ARG A 26 10.193 8.280 -1.963 1.00 0.00 N ATOM 359 NH2 ARG A 26 8.555 9.851 -2.141 1.00 0.00 N ATOM 0 H ARG A 26 4.805 4.627 -2.276 1.00 0.00 H new ATOM 0 HA ARG A 26 4.641 5.297 0.622 1.00 0.00 H new ATOM 0 HB2 ARG A 26 7.071 5.840 0.222 1.00 0.00 H new ATOM 0 HB3 ARG A 26 6.664 4.180 -0.165 1.00 0.00 H new ATOM 0 HG2 ARG A 26 7.212 4.456 -2.391 1.00 0.00 H new ATOM 0 HG3 ARG A 26 6.292 5.942 -2.517 1.00 0.00 H new ATOM 0 HD2 ARG A 26 8.888 6.050 -0.960 1.00 0.00 H new ATOM 0 HD3 ARG A 26 9.002 5.929 -2.704 1.00 0.00 H new ATOM 0 HE ARG A 26 7.020 7.961 -2.075 1.00 0.00 H new ATOM 0 HH11 ARG A 26 10.463 7.300 -1.883 1.00 0.00 H new ATOM 0 HH12 ARG A 26 10.909 9.006 -1.985 1.00 0.00 H new ATOM 0 HH21 ARG A 26 7.563 10.082 -2.198 1.00 0.00 H new ATOM 0 HH22 ARG A 26 9.254 10.594 -2.165 1.00 0.00 H new ATOM 373 N ASN A 27 3.580 7.349 -1.087 1.00 0.00 N ATOM 374 CA ASN A 27 3.147 8.747 -1.391 1.00 0.00 C ATOM 375 C ASN A 27 4.178 9.436 -2.301 1.00 0.00 C ATOM 376 O ASN A 27 4.542 10.580 -2.095 1.00 0.00 O ATOM 377 CB ASN A 27 2.979 9.507 -0.047 1.00 0.00 C ATOM 378 CG ASN A 27 1.953 8.768 0.825 1.00 0.00 C ATOM 379 OD1 ASN A 27 2.318 7.682 1.451 1.00 0.00 O flip ATOM 380 ND2 ASN A 27 0.812 9.171 0.944 1.00 0.00 N flip ATOM 0 H ASN A 27 2.870 6.644 -1.286 1.00 0.00 H new ATOM 0 HA ASN A 27 2.196 8.745 -1.924 1.00 0.00 H new ATOM 0 HB2 ASN A 27 3.936 9.571 0.471 1.00 0.00 H new ATOM 0 HB3 ASN A 27 2.648 10.529 -0.232 1.00 0.00 H new ATOM 0 HD21 ASN A 27 0.517 10.019 0.459 1.00 0.00 H new ATOM 0 HD22 ASN A 27 0.150 8.662 1.529 1.00 0.00 H new ATOM 387 N GLY A 28 4.615 8.697 -3.292 1.00 0.00 N ATOM 388 CA GLY A 28 5.617 9.237 -4.250 1.00 0.00 C ATOM 389 C GLY A 28 6.086 8.221 -5.301 1.00 0.00 C ATOM 390 O GLY A 28 6.562 8.623 -6.345 1.00 0.00 O ATOM 0 H GLY A 28 4.316 7.739 -3.475 1.00 0.00 H new ATOM 0 HA2 GLY A 28 5.189 10.100 -4.760 1.00 0.00 H new ATOM 0 HA3 GLY A 28 6.483 9.593 -3.692 1.00 0.00 H new ATOM 394 N ILE A 29 5.945 6.948 -5.012 1.00 0.00 N ATOM 395 CA ILE A 29 6.378 5.888 -5.981 1.00 0.00 C ATOM 396 C ILE A 29 5.413 4.686 -5.895 1.00 0.00 C ATOM 397 O ILE A 29 5.154 4.205 -4.809 1.00 0.00 O ATOM 398 CB ILE A 29 7.838 5.464 -5.629 1.00 0.00 C ATOM 399 CG1 ILE A 29 8.865 6.434 -6.306 1.00 0.00 C ATOM 400 CG2 ILE A 29 8.151 4.007 -6.075 1.00 0.00 C ATOM 401 CD1 ILE A 29 9.467 7.387 -5.259 1.00 0.00 C ATOM 0 H ILE A 29 5.546 6.596 -4.142 1.00 0.00 H new ATOM 0 HA ILE A 29 6.354 6.267 -7.003 1.00 0.00 H new ATOM 0 HB ILE A 29 7.928 5.517 -4.544 1.00 0.00 H new ATOM 0 HG12 ILE A 29 9.658 5.859 -6.784 1.00 0.00 H new ATOM 0 HG13 ILE A 29 8.371 7.008 -7.090 1.00 0.00 H new ATOM 0 HG21 ILE A 29 9.178 3.758 -5.809 1.00 0.00 H new ATOM 0 HG22 ILE A 29 7.469 3.319 -5.575 1.00 0.00 H new ATOM 0 HG23 ILE A 29 8.025 3.922 -7.154 1.00 0.00 H new ATOM 0 HD11 ILE A 29 10.179 8.056 -5.743 1.00 0.00 H new ATOM 0 HD12 ILE A 29 8.671 7.974 -4.801 1.00 0.00 H new ATOM 0 HD13 ILE A 29 9.978 6.807 -4.490 1.00 0.00 H new ATOM 413 N PRO A 30 4.908 4.231 -7.025 1.00 0.00 N ATOM 414 CA PRO A 30 3.975 3.076 -7.067 1.00 0.00 C ATOM 415 C PRO A 30 4.662 1.738 -6.757 1.00 0.00 C ATOM 416 O PRO A 30 5.475 1.267 -7.528 1.00 0.00 O ATOM 417 CB PRO A 30 3.360 3.089 -8.466 1.00 0.00 C ATOM 418 CG PRO A 30 4.254 3.991 -9.331 1.00 0.00 C ATOM 419 CD PRO A 30 5.176 4.785 -8.390 1.00 0.00 C ATOM 0 HA PRO A 30 3.214 3.172 -6.292 1.00 0.00 H new ATOM 0 HB2 PRO A 30 3.313 2.081 -8.878 1.00 0.00 H new ATOM 0 HB3 PRO A 30 2.339 3.469 -8.437 1.00 0.00 H new ATOM 0 HG2 PRO A 30 4.843 3.392 -10.026 1.00 0.00 H new ATOM 0 HG3 PRO A 30 3.646 4.668 -9.931 1.00 0.00 H new ATOM 0 HD2 PRO A 30 6.223 4.662 -8.667 1.00 0.00 H new ATOM 0 HD3 PRO A 30 4.958 5.852 -8.432 1.00 0.00 H new TER 427 PRO A 30