USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=6 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 Single : A 1 CYS N :NH3+ 160:sc= 0.853 (180deg=0.653) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= -0.124 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= -1.99 X(o=-2,f=-1.9) USER MOD Single : A 22 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= -0.176 F(o=-2.4,f=-0.18) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.338 1.669 -6.023 1.00 0.00 N ATOM 2 CA CYS A 1 4.974 0.415 -5.516 1.00 0.00 C ATOM 3 C CYS A 1 4.131 -0.736 -6.071 1.00 0.00 C ATOM 4 O CYS A 1 4.659 -1.683 -6.620 1.00 0.00 O ATOM 5 CB CYS A 1 4.935 0.414 -3.990 1.00 0.00 C ATOM 6 SG CYS A 1 6.427 0.792 -3.043 1.00 0.00 S ATOM 0 H3 CYS A 1 4.634 2.472 -5.432 1.00 0.00 H new ATOM 0 HA CYS A 1 6.015 0.325 -5.826 1.00 0.00 H new ATOM 0 HB2 CYS A 1 4.169 1.128 -3.686 1.00 0.00 H new ATOM 0 HB3 CYS A 1 4.594 -0.572 -3.676 1.00 0.00 H new ATOM 11 N GLY A 2 2.835 -0.603 -5.902 1.00 0.00 N ATOM 12 CA GLY A 2 1.892 -1.637 -6.389 1.00 0.00 C ATOM 13 C GLY A 2 0.597 -0.964 -6.834 1.00 0.00 C ATOM 14 O GLY A 2 0.482 -0.556 -7.975 1.00 0.00 O ATOM 0 H GLY A 2 2.394 0.192 -5.440 1.00 0.00 H new ATOM 0 HA2 GLY A 2 2.334 -2.187 -7.220 1.00 0.00 H new ATOM 0 HA3 GLY A 2 1.688 -2.361 -5.600 1.00 0.00 H new ATOM 18 N GLU A 3 -0.325 -0.864 -5.906 1.00 0.00 N ATOM 19 CA GLU A 3 -1.664 -0.239 -6.164 1.00 0.00 C ATOM 20 C GLU A 3 -2.635 -0.446 -4.984 1.00 0.00 C ATOM 21 O GLU A 3 -2.241 -0.860 -3.913 1.00 0.00 O ATOM 22 CB GLU A 3 -2.287 -0.865 -7.427 1.00 0.00 C ATOM 23 CG GLU A 3 -2.627 0.237 -8.446 1.00 0.00 C ATOM 24 CD GLU A 3 -2.789 -0.397 -9.836 1.00 0.00 C ATOM 25 OE1 GLU A 3 -3.907 -0.789 -10.129 1.00 0.00 O ATOM 26 OE2 GLU A 3 -1.783 -0.454 -10.526 1.00 0.00 O ATOM 0 H GLU A 3 -0.201 -1.200 -4.951 1.00 0.00 H new ATOM 0 HA GLU A 3 -1.506 0.831 -6.296 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -1.593 -1.580 -7.869 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -3.188 -1.418 -7.162 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -3.546 0.747 -8.156 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -1.838 0.988 -8.465 1.00 0.00 H new ATOM 33 N SER A 4 -3.887 -0.150 -5.247 1.00 0.00 N ATOM 34 CA SER A 4 -4.991 -0.277 -4.243 1.00 0.00 C ATOM 35 C SER A 4 -4.891 -1.471 -3.294 1.00 0.00 C ATOM 36 O SER A 4 -4.421 -2.536 -3.643 1.00 0.00 O ATOM 37 CB SER A 4 -6.334 -0.350 -4.986 1.00 0.00 C ATOM 38 OG SER A 4 -6.112 -1.202 -6.102 1.00 0.00 O ATOM 0 H SER A 4 -4.199 0.189 -6.157 1.00 0.00 H new ATOM 0 HA SER A 4 -4.906 0.606 -3.610 1.00 0.00 H new ATOM 0 HB2 SER A 4 -7.117 -0.747 -4.340 1.00 0.00 H new ATOM 0 HB3 SER A 4 -6.657 0.640 -5.308 1.00 0.00 H new ATOM 0 HG SER A 4 -6.941 -1.289 -6.617 1.00 0.00 H new ATOM 44 N CYS A 5 -5.365 -1.206 -2.106 1.00 0.00 N ATOM 45 CA CYS A 5 -5.374 -2.206 -1.007 1.00 0.00 C ATOM 46 C CYS A 5 -6.738 -2.238 -0.302 1.00 0.00 C ATOM 47 O CYS A 5 -6.840 -2.516 0.878 1.00 0.00 O ATOM 48 CB CYS A 5 -4.228 -1.805 -0.068 1.00 0.00 C ATOM 49 SG CYS A 5 -3.775 -0.052 -0.073 1.00 0.00 S ATOM 0 H CYS A 5 -5.760 -0.302 -1.847 1.00 0.00 H new ATOM 0 HA CYS A 5 -5.223 -3.221 -1.375 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.502 -2.086 0.949 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.346 -2.389 -0.333 1.00 0.00 H new ATOM 54 N VAL A 6 -7.751 -1.952 -1.078 1.00 0.00 N ATOM 55 CA VAL A 6 -9.152 -1.937 -0.551 1.00 0.00 C ATOM 56 C VAL A 6 -9.609 -3.384 -0.312 1.00 0.00 C ATOM 57 O VAL A 6 -10.111 -3.714 0.745 1.00 0.00 O ATOM 58 CB VAL A 6 -10.083 -1.245 -1.589 1.00 0.00 C ATOM 59 CG1 VAL A 6 -11.514 -1.125 -1.011 1.00 0.00 C ATOM 60 CG2 VAL A 6 -9.555 0.172 -1.903 1.00 0.00 C ATOM 0 H VAL A 6 -7.667 -1.725 -2.069 1.00 0.00 H new ATOM 0 HA VAL A 6 -9.196 -1.385 0.388 1.00 0.00 H new ATOM 0 HB VAL A 6 -10.100 -1.844 -2.500 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -12.162 -0.640 -1.741 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -11.900 -2.119 -0.787 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -11.489 -0.531 -0.097 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -10.210 0.652 -2.630 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -9.534 0.764 -0.988 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -8.548 0.102 -2.313 1.00 0.00 H new ATOM 70 N TRP A 7 -9.409 -4.194 -1.320 1.00 0.00 N ATOM 71 CA TRP A 7 -9.794 -5.631 -1.254 1.00 0.00 C ATOM 72 C TRP A 7 -8.854 -6.404 -0.319 1.00 0.00 C ATOM 73 O TRP A 7 -9.301 -7.120 0.556 1.00 0.00 O ATOM 74 CB TRP A 7 -9.733 -6.207 -2.679 1.00 0.00 C ATOM 75 CG TRP A 7 -10.623 -7.454 -2.771 1.00 0.00 C ATOM 76 CD1 TRP A 7 -10.225 -8.739 -2.519 1.00 0.00 C ATOM 77 CD2 TRP A 7 -11.942 -7.472 -3.116 1.00 0.00 C ATOM 78 NE1 TRP A 7 -11.306 -9.454 -2.722 1.00 0.00 N ATOM 79 CE2 TRP A 7 -12.386 -8.793 -3.081 1.00 0.00 C ATOM 80 CE3 TRP A 7 -12.829 -6.452 -3.466 1.00 0.00 C ATOM 81 CZ2 TRP A 7 -13.708 -9.098 -3.395 1.00 0.00 C ATOM 82 CZ3 TRP A 7 -14.152 -6.757 -3.780 1.00 0.00 C ATOM 83 CH2 TRP A 7 -14.592 -8.078 -3.745 1.00 0.00 C ATOM 0 H TRP A 7 -8.986 -3.911 -2.204 1.00 0.00 H new ATOM 0 HA TRP A 7 -10.803 -5.727 -0.853 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -10.064 -5.458 -3.399 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -8.705 -6.463 -2.935 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -9.246 -9.085 -2.221 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -11.309 -10.468 -2.608 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -12.490 -5.427 -3.493 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -14.048 -10.123 -3.367 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -14.837 -5.968 -4.051 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -15.618 -8.312 -3.989 1.00 0.00 H new ATOM 94 N ILE A 8 -7.577 -6.224 -0.547 1.00 0.00 N ATOM 95 CA ILE A 8 -6.524 -6.894 0.261 1.00 0.00 C ATOM 96 C ILE A 8 -5.318 -5.940 0.437 1.00 0.00 C ATOM 97 O ILE A 8 -4.871 -5.368 -0.538 1.00 0.00 O ATOM 98 CB ILE A 8 -6.060 -8.185 -0.464 1.00 0.00 C ATOM 99 CG1 ILE A 8 -6.110 -8.016 -2.017 1.00 0.00 C ATOM 100 CG2 ILE A 8 -6.947 -9.374 -0.031 1.00 0.00 C ATOM 101 CD1 ILE A 8 -5.145 -9.009 -2.690 1.00 0.00 C ATOM 0 H ILE A 8 -7.215 -5.620 -1.285 1.00 0.00 H new ATOM 0 HA ILE A 8 -6.928 -7.151 1.240 1.00 0.00 H new ATOM 0 HB ILE A 8 -5.025 -8.380 -0.183 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -7.125 -8.184 -2.376 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -5.841 -6.995 -2.288 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -6.618 -10.279 -0.542 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -6.865 -9.516 1.047 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -7.985 -9.167 -0.291 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -5.188 -8.882 -3.772 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -4.129 -8.821 -2.343 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -5.434 -10.028 -2.432 1.00 0.00 H new ATOM 113 N PRO A 9 -4.817 -5.784 1.647 1.00 0.00 N ATOM 114 CA PRO A 9 -3.606 -4.951 1.910 1.00 0.00 C ATOM 115 C PRO A 9 -2.331 -5.597 1.340 1.00 0.00 C ATOM 116 O PRO A 9 -2.249 -6.803 1.207 1.00 0.00 O ATOM 117 CB PRO A 9 -3.537 -4.790 3.427 1.00 0.00 C ATOM 118 CG PRO A 9 -4.483 -5.842 4.031 1.00 0.00 C ATOM 119 CD PRO A 9 -5.366 -6.392 2.897 1.00 0.00 C ATOM 0 HA PRO A 9 -3.676 -3.983 1.414 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -2.518 -4.936 3.785 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.838 -3.785 3.723 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -3.912 -6.647 4.494 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -5.099 -5.397 4.812 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -5.324 -7.480 2.857 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -6.411 -6.118 3.043 1.00 0.00 H new ATOM 127 N CYS A 10 -1.380 -4.754 1.026 1.00 0.00 N ATOM 128 CA CYS A 10 -0.074 -5.223 0.459 1.00 0.00 C ATOM 129 C CYS A 10 0.713 -6.015 1.515 1.00 0.00 C ATOM 130 O CYS A 10 0.609 -5.738 2.694 1.00 0.00 O ATOM 131 CB CYS A 10 0.745 -3.996 0.002 1.00 0.00 C ATOM 132 SG CYS A 10 0.259 -2.368 0.628 1.00 0.00 S ATOM 0 H CYS A 10 -1.453 -3.743 1.140 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.263 -5.878 -0.392 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.785 -4.165 0.283 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.711 -3.959 -1.087 1.00 0.00 H new ATOM 137 N ILE A 11 1.472 -6.975 1.046 1.00 0.00 N ATOM 138 CA ILE A 11 2.302 -7.839 1.949 1.00 0.00 C ATOM 139 C ILE A 11 3.783 -7.544 1.681 1.00 0.00 C ATOM 140 O ILE A 11 4.521 -7.189 2.578 1.00 0.00 O ATOM 141 CB ILE A 11 1.991 -9.324 1.661 1.00 0.00 C ATOM 142 CG1 ILE A 11 0.454 -9.605 1.622 1.00 0.00 C ATOM 143 CG2 ILE A 11 2.689 -10.237 2.703 1.00 0.00 C ATOM 144 CD1 ILE A 11 -0.250 -9.184 2.933 1.00 0.00 C ATOM 0 H ILE A 11 1.554 -7.202 0.055 1.00 0.00 H new ATOM 0 HA ILE A 11 2.073 -7.629 2.994 1.00 0.00 H new ATOM 0 HB ILE A 11 2.385 -9.554 0.671 1.00 0.00 H new ATOM 0 HG12 ILE A 11 0.009 -9.068 0.784 1.00 0.00 H new ATOM 0 HG13 ILE A 11 0.285 -10.667 1.446 1.00 0.00 H new ATOM 0 HG21 ILE A 11 2.459 -11.280 2.485 1.00 0.00 H new ATOM 0 HG22 ILE A 11 3.767 -10.086 2.655 1.00 0.00 H new ATOM 0 HG23 ILE A 11 2.332 -9.988 3.702 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -1.316 -9.398 2.859 1.00 0.00 H new ATOM 0 HD12 ILE A 11 0.175 -9.740 3.769 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -0.105 -8.116 3.097 1.00 0.00 H new ATOM 156 N SER A 12 4.163 -7.705 0.438 1.00 0.00 N ATOM 157 CA SER A 12 5.571 -7.455 0.016 1.00 0.00 C ATOM 158 C SER A 12 5.884 -5.963 0.175 1.00 0.00 C ATOM 159 O SER A 12 6.939 -5.582 0.641 1.00 0.00 O ATOM 160 CB SER A 12 5.730 -7.877 -1.452 1.00 0.00 C ATOM 161 OG SER A 12 7.128 -8.065 -1.615 1.00 0.00 O ATOM 0 H SER A 12 3.543 -8.005 -0.314 1.00 0.00 H new ATOM 0 HA SER A 12 6.261 -8.031 0.633 1.00 0.00 H new ATOM 0 HB2 SER A 12 5.178 -8.793 -1.664 1.00 0.00 H new ATOM 0 HB3 SER A 12 5.350 -7.112 -2.129 1.00 0.00 H new ATOM 0 HG SER A 12 7.316 -8.341 -2.537 1.00 0.00 H new ATOM 167 N ALA A 13 4.923 -5.176 -0.233 1.00 0.00 N ATOM 168 CA ALA A 13 5.035 -3.694 -0.159 1.00 0.00 C ATOM 169 C ALA A 13 4.766 -3.162 1.260 1.00 0.00 C ATOM 170 O ALA A 13 5.104 -2.033 1.559 1.00 0.00 O ATOM 171 CB ALA A 13 4.029 -3.086 -1.159 1.00 0.00 C ATOM 0 H ALA A 13 4.043 -5.511 -0.624 1.00 0.00 H new ATOM 0 HA ALA A 13 6.055 -3.404 -0.413 1.00 0.00 H new ATOM 0 HB1 ALA A 13 4.092 -1.998 -1.123 1.00 0.00 H new ATOM 0 HB2 ALA A 13 4.264 -3.430 -2.166 1.00 0.00 H new ATOM 0 HB3 ALA A 13 3.019 -3.399 -0.895 1.00 0.00 H new ATOM 177 N ALA A 14 4.171 -3.989 2.088 1.00 0.00 N ATOM 178 CA ALA A 14 3.846 -3.600 3.502 1.00 0.00 C ATOM 179 C ALA A 14 4.997 -2.894 4.238 1.00 0.00 C ATOM 180 O ALA A 14 4.791 -1.888 4.890 1.00 0.00 O ATOM 181 CB ALA A 14 3.458 -4.860 4.285 1.00 0.00 C ATOM 0 H ALA A 14 3.891 -4.938 1.839 1.00 0.00 H new ATOM 0 HA ALA A 14 3.026 -2.884 3.447 1.00 0.00 H new ATOM 0 HB1 ALA A 14 3.220 -4.590 5.314 1.00 0.00 H new ATOM 0 HB2 ALA A 14 2.588 -5.323 3.821 1.00 0.00 H new ATOM 0 HB3 ALA A 14 4.291 -5.563 4.278 1.00 0.00 H new ATOM 187 N LEU A 15 6.173 -3.452 4.104 1.00 0.00 N ATOM 188 CA LEU A 15 7.384 -2.882 4.761 1.00 0.00 C ATOM 189 C LEU A 15 7.780 -1.511 4.184 1.00 0.00 C ATOM 190 O LEU A 15 7.410 -0.497 4.743 1.00 0.00 O ATOM 191 CB LEU A 15 8.573 -3.893 4.615 1.00 0.00 C ATOM 192 CG LEU A 15 8.495 -4.709 3.289 1.00 0.00 C ATOM 193 CD1 LEU A 15 9.911 -4.908 2.714 1.00 0.00 C ATOM 194 CD2 LEU A 15 7.863 -6.099 3.564 1.00 0.00 C ATOM 0 H LEU A 15 6.346 -4.295 3.556 1.00 0.00 H new ATOM 0 HA LEU A 15 7.148 -2.724 5.813 1.00 0.00 H new ATOM 0 HB2 LEU A 15 9.517 -3.348 4.649 1.00 0.00 H new ATOM 0 HB3 LEU A 15 8.570 -4.579 5.462 1.00 0.00 H new ATOM 0 HG LEU A 15 7.882 -4.161 2.574 1.00 0.00 H new ATOM 0 HD11 LEU A 15 9.851 -5.479 1.787 1.00 0.00 H new ATOM 0 HD12 LEU A 15 10.362 -3.936 2.513 1.00 0.00 H new ATOM 0 HD13 LEU A 15 10.523 -5.450 3.435 1.00 0.00 H new ATOM 0 HD21 LEU A 15 7.811 -6.665 2.634 1.00 0.00 H new ATOM 0 HD22 LEU A 15 8.475 -6.641 4.285 1.00 0.00 H new ATOM 0 HD23 LEU A 15 6.858 -5.969 3.966 1.00 0.00 H new ATOM 206 N GLY A 16 8.511 -1.515 3.094 1.00 0.00 N ATOM 207 CA GLY A 16 8.954 -0.242 2.448 1.00 0.00 C ATOM 208 C GLY A 16 7.762 0.679 2.177 1.00 0.00 C ATOM 209 O GLY A 16 7.640 1.736 2.765 1.00 0.00 O ATOM 0 H GLY A 16 8.823 -2.362 2.619 1.00 0.00 H new ATOM 0 HA2 GLY A 16 9.672 0.266 3.092 1.00 0.00 H new ATOM 0 HA3 GLY A 16 9.467 -0.464 1.512 1.00 0.00 H new ATOM 213 N CYS A 17 6.916 0.230 1.287 1.00 0.00 N ATOM 214 CA CYS A 17 5.702 1.013 0.915 1.00 0.00 C ATOM 215 C CYS A 17 4.668 0.979 2.051 1.00 0.00 C ATOM 216 O CYS A 17 4.852 0.303 3.046 1.00 0.00 O ATOM 217 CB CYS A 17 5.111 0.409 -0.367 1.00 0.00 C ATOM 218 SG CYS A 17 6.225 -0.478 -1.486 1.00 0.00 S ATOM 0 H CYS A 17 7.017 -0.658 0.796 1.00 0.00 H new ATOM 0 HA CYS A 17 5.972 2.055 0.745 1.00 0.00 H new ATOM 0 HB2 CYS A 17 4.315 -0.277 -0.076 1.00 0.00 H new ATOM 0 HB3 CYS A 17 4.645 1.217 -0.932 1.00 0.00 H new ATOM 223 N SER A 18 3.608 1.721 1.855 1.00 0.00 N ATOM 224 CA SER A 18 2.506 1.801 2.861 1.00 0.00 C ATOM 225 C SER A 18 1.185 2.038 2.125 1.00 0.00 C ATOM 226 O SER A 18 1.146 2.766 1.150 1.00 0.00 O ATOM 227 CB SER A 18 2.778 2.968 3.829 1.00 0.00 C ATOM 228 OG SER A 18 4.024 2.650 4.433 1.00 0.00 O ATOM 0 H SER A 18 3.457 2.288 1.020 1.00 0.00 H new ATOM 0 HA SER A 18 2.451 0.873 3.429 1.00 0.00 H new ATOM 0 HB2 SER A 18 2.826 3.919 3.299 1.00 0.00 H new ATOM 0 HB3 SER A 18 1.988 3.057 4.574 1.00 0.00 H new ATOM 0 HG SER A 18 4.269 3.355 5.068 1.00 0.00 H new ATOM 234 N CYS A 19 0.139 1.416 2.613 1.00 0.00 N ATOM 235 CA CYS A 19 -1.200 1.580 1.970 1.00 0.00 C ATOM 236 C CYS A 19 -1.829 2.911 2.405 1.00 0.00 C ATOM 237 O CYS A 19 -2.603 2.977 3.341 1.00 0.00 O ATOM 238 CB CYS A 19 -2.103 0.401 2.377 1.00 0.00 C ATOM 239 SG CYS A 19 -3.833 0.526 1.861 1.00 0.00 S ATOM 0 H CYS A 19 0.156 0.803 3.428 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.089 1.589 0.886 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.684 -0.515 1.961 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.073 0.301 3.462 1.00 0.00 H new ATOM 244 N LYS A 20 -1.454 3.937 1.686 1.00 0.00 N ATOM 245 CA LYS A 20 -1.961 5.317 1.955 1.00 0.00 C ATOM 246 C LYS A 20 -2.988 5.643 0.873 1.00 0.00 C ATOM 247 O LYS A 20 -2.829 5.216 -0.254 1.00 0.00 O ATOM 248 CB LYS A 20 -0.788 6.310 1.892 1.00 0.00 C ATOM 249 CG LYS A 20 0.269 5.921 2.954 1.00 0.00 C ATOM 250 CD LYS A 20 1.182 7.130 3.259 1.00 0.00 C ATOM 251 CE LYS A 20 0.524 8.026 4.325 1.00 0.00 C ATOM 252 NZ LYS A 20 1.441 9.144 4.680 1.00 0.00 N ATOM 0 H LYS A 20 -0.802 3.875 0.904 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.417 5.385 2.943 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.342 6.301 0.898 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.145 7.324 2.072 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.226 5.589 3.867 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.868 5.084 2.594 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.154 6.784 3.611 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.359 7.703 2.348 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.419 8.423 3.948 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.291 7.439 5.213 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.992 9.746 5.400 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.330 8.758 5.057 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.642 9.711 3.831 1.00 0.00 H new ATOM 266 N ASN A 21 -4.002 6.386 1.253 1.00 0.00 N ATOM 267 CA ASN A 21 -5.101 6.793 0.315 1.00 0.00 C ATOM 268 C ASN A 21 -5.485 5.636 -0.630 1.00 0.00 C ATOM 269 O ASN A 21 -5.455 5.758 -1.840 1.00 0.00 O ATOM 270 CB ASN A 21 -4.625 8.060 -0.484 1.00 0.00 C ATOM 271 CG ASN A 21 -3.350 7.803 -1.304 1.00 0.00 C ATOM 272 OD1 ASN A 21 -3.400 7.462 -2.469 1.00 0.00 O ATOM 273 ND2 ASN A 21 -2.187 7.956 -0.733 1.00 0.00 N ATOM 0 H ASN A 21 -4.117 6.738 2.203 1.00 0.00 H new ATOM 0 HA ASN A 21 -5.999 7.039 0.882 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -5.423 8.383 -1.153 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -4.444 8.877 0.214 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -1.332 7.790 -1.264 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -2.132 8.242 0.245 1.00 0.00 H new ATOM 280 N LYS A 22 -5.831 4.541 0.006 1.00 0.00 N ATOM 281 CA LYS A 22 -6.248 3.266 -0.671 1.00 0.00 C ATOM 282 C LYS A 22 -5.397 2.916 -1.906 1.00 0.00 C ATOM 283 O LYS A 22 -5.908 2.531 -2.939 1.00 0.00 O ATOM 284 CB LYS A 22 -7.768 3.375 -1.060 1.00 0.00 C ATOM 285 CG LYS A 22 -8.069 4.543 -2.035 1.00 0.00 C ATOM 286 CD LYS A 22 -9.451 4.336 -2.702 1.00 0.00 C ATOM 287 CE LYS A 22 -9.287 3.534 -4.007 1.00 0.00 C ATOM 288 NZ LYS A 22 -10.610 3.383 -4.678 1.00 0.00 N ATOM 0 H LYS A 22 -5.842 4.477 1.024 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.087 2.451 0.035 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -8.087 2.438 -1.517 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -8.359 3.506 -0.154 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -8.055 5.490 -1.496 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -7.293 4.599 -2.798 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -10.118 3.807 -2.021 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -9.911 5.301 -2.913 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -8.588 4.042 -4.671 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -8.865 2.553 -3.791 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -10.493 2.841 -5.558 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -11.265 2.880 -4.046 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -10.996 4.323 -4.899 1.00 0.00 H new ATOM 302 N VAL A 23 -4.107 3.076 -1.731 1.00 0.00 N ATOM 303 CA VAL A 23 -3.095 2.799 -2.779 1.00 0.00 C ATOM 304 C VAL A 23 -1.810 2.371 -2.028 1.00 0.00 C ATOM 305 O VAL A 23 -1.428 3.015 -1.070 1.00 0.00 O ATOM 306 CB VAL A 23 -2.915 4.106 -3.591 1.00 0.00 C ATOM 307 CG1 VAL A 23 -1.621 4.056 -4.379 1.00 0.00 C ATOM 308 CG2 VAL A 23 -4.091 4.291 -4.581 1.00 0.00 C ATOM 0 H VAL A 23 -3.703 3.405 -0.854 1.00 0.00 H new ATOM 0 HA VAL A 23 -3.371 2.009 -3.478 1.00 0.00 H new ATOM 0 HB VAL A 23 -2.891 4.941 -2.891 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -1.504 4.980 -4.946 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -0.781 3.943 -3.693 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -1.645 3.209 -5.065 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -3.951 5.213 -5.144 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -4.123 3.447 -5.270 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -5.028 4.343 -4.027 1.00 0.00 H new ATOM 318 N CYS A 24 -1.177 1.311 -2.476 1.00 0.00 N ATOM 319 CA CYS A 24 0.073 0.820 -1.804 1.00 0.00 C ATOM 320 C CYS A 24 1.333 1.423 -2.434 1.00 0.00 C ATOM 321 O CYS A 24 2.055 0.745 -3.139 1.00 0.00 O ATOM 322 CB CYS A 24 0.107 -0.718 -1.909 1.00 0.00 C ATOM 323 SG CYS A 24 -0.977 -1.651 -0.801 1.00 0.00 S ATOM 0 H CYS A 24 -1.473 0.761 -3.282 1.00 0.00 H new ATOM 0 HA CYS A 24 0.060 1.132 -0.760 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -0.143 -0.991 -2.934 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.132 -1.045 -1.733 1.00 0.00 H new ATOM 328 N TYR A 25 1.551 2.685 -2.152 1.00 0.00 N ATOM 329 CA TYR A 25 2.740 3.426 -2.685 1.00 0.00 C ATOM 330 C TYR A 25 3.692 3.779 -1.536 1.00 0.00 C ATOM 331 O TYR A 25 3.335 3.676 -0.379 1.00 0.00 O ATOM 332 CB TYR A 25 2.276 4.716 -3.364 1.00 0.00 C ATOM 333 CG TYR A 25 1.537 4.480 -4.702 1.00 0.00 C ATOM 334 CD1 TYR A 25 1.272 3.221 -5.226 1.00 0.00 C ATOM 335 CD2 TYR A 25 1.101 5.582 -5.409 1.00 0.00 C ATOM 336 CE1 TYR A 25 0.591 3.075 -6.412 1.00 0.00 C ATOM 337 CE2 TYR A 25 0.420 5.436 -6.598 1.00 0.00 C ATOM 338 CZ TYR A 25 0.159 4.182 -7.110 1.00 0.00 C ATOM 339 OH TYR A 25 -0.522 4.037 -8.301 1.00 0.00 O ATOM 0 H TYR A 25 0.939 3.247 -1.560 1.00 0.00 H new ATOM 0 HA TYR A 25 3.259 2.794 -3.406 1.00 0.00 H new ATOM 0 HB2 TYR A 25 1.617 5.257 -2.685 1.00 0.00 H new ATOM 0 HB3 TYR A 25 3.142 5.354 -3.544 1.00 0.00 H new ATOM 0 HD1 TYR A 25 1.606 2.343 -4.694 1.00 0.00 H new ATOM 0 HD2 TYR A 25 1.296 6.572 -5.025 1.00 0.00 H new ATOM 0 HE1 TYR A 25 0.393 2.086 -6.799 1.00 0.00 H new ATOM 0 HE2 TYR A 25 0.087 6.312 -7.134 1.00 0.00 H new ATOM 0 HH TYR A 25 -0.752 4.921 -8.656 1.00 0.00 H new ATOM 349 N ARG A 26 4.878 4.190 -1.906 1.00 0.00 N ATOM 350 CA ARG A 26 5.922 4.575 -0.906 1.00 0.00 C ATOM 351 C ARG A 26 6.221 6.061 -1.131 1.00 0.00 C ATOM 352 O ARG A 26 7.092 6.430 -1.896 1.00 0.00 O ATOM 353 CB ARG A 26 7.188 3.701 -1.130 1.00 0.00 C ATOM 354 CG ARG A 26 8.034 3.622 0.168 1.00 0.00 C ATOM 355 CD ARG A 26 9.414 4.314 0.000 1.00 0.00 C ATOM 356 NE ARG A 26 10.493 3.314 0.289 1.00 0.00 N ATOM 357 CZ ARG A 26 10.705 2.856 1.500 1.00 0.00 C ATOM 358 NH1 ARG A 26 9.976 3.267 2.505 1.00 0.00 N ATOM 359 NH2 ARG A 26 11.660 1.985 1.666 1.00 0.00 N ATOM 0 H ARG A 26 5.173 4.277 -2.878 1.00 0.00 H new ATOM 0 HA ARG A 26 5.589 4.414 0.119 1.00 0.00 H new ATOM 0 HB2 ARG A 26 6.894 2.698 -1.440 1.00 0.00 H new ATOM 0 HB3 ARG A 26 7.788 4.121 -1.937 1.00 0.00 H new ATOM 0 HG2 ARG A 26 7.489 4.092 0.986 1.00 0.00 H new ATOM 0 HG3 ARG A 26 8.182 2.578 0.442 1.00 0.00 H new ATOM 0 HD2 ARG A 26 9.521 4.703 -1.013 1.00 0.00 H new ATOM 0 HD3 ARG A 26 9.495 5.164 0.678 1.00 0.00 H new ATOM 0 HE ARG A 26 11.078 2.981 -0.477 1.00 0.00 H new ATOM 0 HH11 ARG A 26 9.234 3.950 2.351 1.00 0.00 H new ATOM 0 HH12 ARG A 26 10.149 2.904 3.443 1.00 0.00 H new ATOM 0 HH21 ARG A 26 12.216 1.680 0.867 1.00 0.00 H new ATOM 0 HH22 ARG A 26 11.851 1.609 2.595 1.00 0.00 H new ATOM 373 N ASN A 27 5.462 6.871 -0.435 1.00 0.00 N ATOM 374 CA ASN A 27 5.593 8.360 -0.516 1.00 0.00 C ATOM 375 C ASN A 27 5.286 8.842 -1.947 1.00 0.00 C ATOM 376 O ASN A 27 6.045 9.568 -2.561 1.00 0.00 O ATOM 377 CB ASN A 27 7.042 8.776 -0.090 1.00 0.00 C ATOM 378 CG ASN A 27 7.387 8.126 1.259 1.00 0.00 C ATOM 379 OD1 ASN A 27 7.812 6.892 1.277 1.00 0.00 O flip ATOM 380 ND2 ASN A 27 7.273 8.735 2.304 1.00 0.00 N flip ATOM 0 H ASN A 27 4.735 6.552 0.205 1.00 0.00 H new ATOM 0 HA ASN A 27 4.877 8.827 0.160 1.00 0.00 H new ATOM 0 HB2 ASN A 27 7.759 8.465 -0.850 1.00 0.00 H new ATOM 0 HB3 ASN A 27 7.112 9.861 -0.011 1.00 0.00 H new ATOM 0 HD21 ASN A 27 6.942 9.700 2.299 1.00 0.00 H new ATOM 0 HD22 ASN A 27 7.509 8.282 3.187 1.00 0.00 H new ATOM 387 N GLY A 28 4.150 8.398 -2.428 1.00 0.00 N ATOM 388 CA GLY A 28 3.674 8.758 -3.795 1.00 0.00 C ATOM 389 C GLY A 28 4.306 7.969 -4.952 1.00 0.00 C ATOM 390 O GLY A 28 3.919 8.180 -6.086 1.00 0.00 O ATOM 0 H GLY A 28 3.518 7.785 -1.913 1.00 0.00 H new ATOM 0 HA2 GLY A 28 2.594 8.618 -3.832 1.00 0.00 H new ATOM 0 HA3 GLY A 28 3.863 9.819 -3.958 1.00 0.00 H new ATOM 394 N ILE A 29 5.242 7.094 -4.666 1.00 0.00 N ATOM 395 CA ILE A 29 5.881 6.307 -5.773 1.00 0.00 C ATOM 396 C ILE A 29 5.066 5.012 -5.987 1.00 0.00 C ATOM 397 O ILE A 29 4.782 4.317 -5.030 1.00 0.00 O ATOM 398 CB ILE A 29 7.371 5.998 -5.371 1.00 0.00 C ATOM 399 CG1 ILE A 29 8.270 5.829 -6.644 1.00 0.00 C ATOM 400 CG2 ILE A 29 7.502 4.780 -4.427 1.00 0.00 C ATOM 401 CD1 ILE A 29 8.161 4.420 -7.284 1.00 0.00 C ATOM 0 H ILE A 29 5.588 6.892 -3.728 1.00 0.00 H new ATOM 0 HA ILE A 29 5.888 6.866 -6.709 1.00 0.00 H new ATOM 0 HB ILE A 29 7.727 6.860 -4.807 1.00 0.00 H new ATOM 0 HG12 ILE A 29 7.988 6.580 -7.382 1.00 0.00 H new ATOM 0 HG13 ILE A 29 9.309 6.020 -6.376 1.00 0.00 H new ATOM 0 HG21 ILE A 29 8.553 4.618 -4.186 1.00 0.00 H new ATOM 0 HG22 ILE A 29 6.944 4.969 -3.510 1.00 0.00 H new ATOM 0 HG23 ILE A 29 7.102 3.894 -4.919 1.00 0.00 H new ATOM 0 HD11 ILE A 29 8.807 4.368 -8.160 1.00 0.00 H new ATOM 0 HD12 ILE A 29 8.470 3.666 -6.560 1.00 0.00 H new ATOM 0 HD13 ILE A 29 7.129 4.235 -7.582 1.00 0.00 H new ATOM 413 N PRO A 30 4.699 4.707 -7.215 1.00 0.00 N ATOM 414 CA PRO A 30 3.911 3.481 -7.512 1.00 0.00 C ATOM 415 C PRO A 30 4.683 2.201 -7.166 1.00 0.00 C ATOM 416 O PRO A 30 5.535 1.751 -7.908 1.00 0.00 O ATOM 417 CB PRO A 30 3.551 3.560 -8.998 1.00 0.00 C ATOM 418 CG PRO A 30 4.301 4.764 -9.590 1.00 0.00 C ATOM 419 CD PRO A 30 4.999 5.508 -8.440 1.00 0.00 C ATOM 0 HA PRO A 30 3.012 3.434 -6.897 1.00 0.00 H new ATOM 0 HB2 PRO A 30 3.835 2.641 -9.511 1.00 0.00 H new ATOM 0 HB3 PRO A 30 2.475 3.677 -9.126 1.00 0.00 H new ATOM 0 HG2 PRO A 30 5.032 4.431 -10.327 1.00 0.00 H new ATOM 0 HG3 PRO A 30 3.607 5.428 -10.106 1.00 0.00 H new ATOM 0 HD2 PRO A 30 6.073 5.578 -8.611 1.00 0.00 H new ATOM 0 HD3 PRO A 30 4.624 6.527 -8.346 1.00 0.00 H new