USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 212 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 19 HIS HD1 : A 19 HIS ND1 : A 28 ZNZN :(H bumps) USER MOD Single : A 1 GLU N :NH3+ 141:sc= -0.0301 (180deg=-0.207) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 9 HIS : no HD1:sc= -0.0636 X(o=-0.064,f=-0.0092) USER MOD Single : A 12 THR OG1 : rot 64:sc= 0.0449 USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 162:sc= 0 (180deg=-0.111) USER MOD Single : A 15 ASN : amide:sc= -2.35 X(o=-2.3,f=-2.2!) USER MOD Single : A 18 ASN : amide:sc= -0.0592 X(o=-0.059,f=0) USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 101:sc= 0.0494 USER MOD Single : A 22 HIS : no HD1:sc= -5.49! C(o=-5.5!,f=-9!) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 1.106 -3.383 3.621 1.00 0.00 N ATOM 2 CA GLU A 1 1.964 -3.116 2.437 1.00 0.00 C ATOM 3 C GLU A 1 1.129 -2.975 1.171 1.00 0.00 C ATOM 4 O GLU A 1 0.229 -3.773 0.913 1.00 0.00 O ATOM 5 CB GLU A 1 2.963 -4.265 2.287 1.00 0.00 C ATOM 6 CG GLU A 1 4.100 -4.218 3.295 1.00 0.00 C ATOM 7 CD GLU A 1 5.021 -5.417 3.190 1.00 0.00 C ATOM 8 OE1 GLU A 1 4.750 -6.435 3.862 1.00 0.00 O ATOM 9 OE2 GLU A 1 6.014 -5.339 2.436 1.00 0.00 O ATOM 0 H1 GLU A 1 1.575 -4.074 4.241 1.00 0.00 H new ATOM 0 H2 GLU A 1 0.952 -2.498 4.145 1.00 0.00 H new ATOM 0 H3 GLU A 1 0.190 -3.764 3.307 1.00 0.00 H new ATOM 0 HA GLU A 1 2.494 -2.175 2.586 1.00 0.00 H new ATOM 0 HB2 GLU A 1 2.434 -5.212 2.393 1.00 0.00 H new ATOM 0 HB3 GLU A 1 3.380 -4.244 1.280 1.00 0.00 H new ATOM 0 HG2 GLU A 1 4.678 -3.306 3.143 1.00 0.00 H new ATOM 0 HG3 GLU A 1 3.686 -4.169 4.302 1.00 0.00 H new ATOM 18 N VAL A 2 1.438 -1.949 0.388 1.00 0.00 N ATOM 19 CA VAL A 2 0.723 -1.687 -0.852 1.00 0.00 C ATOM 20 C VAL A 2 0.779 -2.891 -1.789 1.00 0.00 C ATOM 21 O VAL A 2 -0.151 -3.136 -2.557 1.00 0.00 O ATOM 22 CB VAL A 2 1.300 -0.450 -1.569 1.00 0.00 C ATOM 23 CG1 VAL A 2 2.683 -0.744 -2.135 1.00 0.00 C ATOM 24 CG2 VAL A 2 0.355 0.026 -2.662 1.00 0.00 C ATOM 0 H VAL A 2 2.183 -1.283 0.592 1.00 0.00 H new ATOM 0 HA VAL A 2 -0.318 -1.495 -0.591 1.00 0.00 H new ATOM 0 HB VAL A 2 1.402 0.350 -0.836 1.00 0.00 H new ATOM 0 HG11 VAL A 2 3.068 0.145 -2.636 1.00 0.00 H new ATOM 0 HG12 VAL A 2 3.356 -1.024 -1.324 1.00 0.00 H new ATOM 0 HG13 VAL A 2 2.617 -1.563 -2.851 1.00 0.00 H new ATOM 0 HG21 VAL A 2 0.780 0.900 -3.156 1.00 0.00 H new ATOM 0 HG22 VAL A 2 0.213 -0.770 -3.392 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -0.607 0.290 -2.222 1.00 0.00 H new ATOM 34 N ARG A 3 1.875 -3.638 -1.716 1.00 0.00 N ATOM 35 CA ARG A 3 2.053 -4.816 -2.555 1.00 0.00 C ATOM 36 C ARG A 3 1.055 -5.908 -2.179 1.00 0.00 C ATOM 37 O ARG A 3 0.677 -6.729 -3.014 1.00 0.00 O ATOM 38 CB ARG A 3 3.481 -5.349 -2.426 1.00 0.00 C ATOM 39 CG ARG A 3 3.958 -6.115 -3.649 1.00 0.00 C ATOM 40 CD ARG A 3 4.765 -5.227 -4.582 1.00 0.00 C ATOM 41 NE ARG A 3 6.098 -4.947 -4.054 1.00 0.00 N ATOM 42 CZ ARG A 3 6.900 -3.997 -4.531 1.00 0.00 C ATOM 43 NH1 ARG A 3 6.508 -3.236 -5.545 1.00 0.00 N ATOM 44 NH2 ARG A 3 8.096 -3.808 -3.992 1.00 0.00 N ATOM 0 H ARG A 3 2.653 -3.448 -1.084 1.00 0.00 H new ATOM 0 HA ARG A 3 1.873 -4.524 -3.590 1.00 0.00 H new ATOM 0 HB2 ARG A 3 4.157 -4.513 -2.245 1.00 0.00 H new ATOM 0 HB3 ARG A 3 3.539 -6.001 -1.554 1.00 0.00 H new ATOM 0 HG2 ARG A 3 4.567 -6.962 -3.334 1.00 0.00 H new ATOM 0 HG3 ARG A 3 3.099 -6.521 -4.183 1.00 0.00 H new ATOM 0 HD2 ARG A 3 4.855 -5.710 -5.555 1.00 0.00 H new ATOM 0 HD3 ARG A 3 4.233 -4.289 -4.740 1.00 0.00 H new ATOM 0 HE ARG A 3 6.434 -5.512 -3.274 1.00 0.00 H new ATOM 0 HH11 ARG A 3 5.588 -3.377 -5.963 1.00 0.00 H new ATOM 0 HH12 ARG A 3 7.126 -2.510 -5.906 1.00 0.00 H new ATOM 0 HH21 ARG A 3 8.402 -4.390 -3.212 1.00 0.00 H new ATOM 0 HH22 ARG A 3 8.711 -3.080 -4.357 1.00 0.00 H new ATOM 58 N ALA A 4 0.633 -5.911 -0.918 1.00 0.00 N ATOM 59 CA ALA A 4 -0.320 -6.904 -0.437 1.00 0.00 C ATOM 60 C ALA A 4 -1.749 -6.368 -0.450 1.00 0.00 C ATOM 61 O ALA A 4 -2.690 -7.082 -0.102 1.00 0.00 O ATOM 62 CB ALA A 4 0.061 -7.364 0.963 1.00 0.00 C ATOM 0 H ALA A 4 0.935 -5.239 -0.213 1.00 0.00 H new ATOM 0 HA ALA A 4 -0.282 -7.756 -1.116 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -0.658 -8.105 1.311 1.00 0.00 H new ATOM 0 HB2 ALA A 4 1.057 -7.807 0.942 1.00 0.00 H new ATOM 0 HB3 ALA A 4 0.058 -6.510 1.640 1.00 0.00 H new ATOM 68 N CYS A 5 -1.910 -5.113 -0.856 1.00 0.00 N ATOM 69 CA CYS A 5 -3.229 -4.496 -0.915 1.00 0.00 C ATOM 70 C CYS A 5 -4.018 -5.013 -2.112 1.00 0.00 C ATOM 71 O CYS A 5 -3.446 -5.544 -3.063 1.00 0.00 O ATOM 72 CB CYS A 5 -3.113 -2.977 -1.009 1.00 0.00 C ATOM 73 SG CYS A 5 -4.664 -2.105 -0.628 1.00 0.00 S ATOM 0 H CYS A 5 -1.145 -4.505 -1.148 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.756 -4.760 0.002 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.337 -2.637 -0.324 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.791 -2.707 -2.015 1.00 0.00 H new ATOM 78 N SER A 6 -5.333 -4.839 -2.064 1.00 0.00 N ATOM 79 CA SER A 6 -6.201 -5.271 -3.151 1.00 0.00 C ATOM 80 C SER A 6 -6.962 -4.084 -3.738 1.00 0.00 C ATOM 81 O SER A 6 -7.991 -4.258 -4.392 1.00 0.00 O ATOM 82 CB SER A 6 -7.187 -6.331 -2.655 1.00 0.00 C ATOM 83 OG SER A 6 -7.681 -6.005 -1.368 1.00 0.00 O ATOM 0 H SER A 6 -5.822 -4.401 -1.283 1.00 0.00 H new ATOM 0 HA SER A 6 -5.578 -5.705 -3.933 1.00 0.00 H new ATOM 0 HB2 SER A 6 -8.017 -6.416 -3.356 1.00 0.00 H new ATOM 0 HB3 SER A 6 -6.695 -7.303 -2.624 1.00 0.00 H new ATOM 0 HG SER A 6 -8.310 -6.697 -1.074 1.00 0.00 H new ATOM 89 N LEU A 7 -6.454 -2.875 -3.496 1.00 0.00 N ATOM 90 CA LEU A 7 -7.095 -1.664 -4.000 1.00 0.00 C ATOM 91 C LEU A 7 -6.321 -1.080 -5.184 1.00 0.00 C ATOM 92 O LEU A 7 -5.119 -0.834 -5.084 1.00 0.00 O ATOM 93 CB LEU A 7 -7.202 -0.620 -2.888 1.00 0.00 C ATOM 94 CG LEU A 7 -8.050 -1.039 -1.684 1.00 0.00 C ATOM 95 CD1 LEU A 7 -7.424 -0.547 -0.386 1.00 0.00 C ATOM 96 CD2 LEU A 7 -9.471 -0.514 -1.828 1.00 0.00 C ATOM 0 H LEU A 7 -5.604 -2.710 -2.956 1.00 0.00 H new ATOM 0 HA LEU A 7 -8.095 -1.932 -4.341 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -6.198 -0.379 -2.539 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -7.622 0.294 -3.308 1.00 0.00 H new ATOM 0 HG LEU A 7 -8.086 -2.128 -1.651 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -8.043 -0.856 0.456 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -6.426 -0.973 -0.279 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -7.354 0.541 -0.405 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -10.061 -0.820 -0.964 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -9.453 0.574 -1.888 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -9.918 -0.919 -2.735 1.00 0.00 H new ATOM 108 N PRO A 8 -7.000 -0.841 -6.323 1.00 0.00 N ATOM 109 CA PRO A 8 -6.360 -0.275 -7.518 1.00 0.00 C ATOM 110 C PRO A 8 -5.794 1.122 -7.269 1.00 0.00 C ATOM 111 O PRO A 8 -4.978 1.618 -8.045 1.00 0.00 O ATOM 112 CB PRO A 8 -7.494 -0.211 -8.550 1.00 0.00 C ATOM 113 CG PRO A 8 -8.545 -1.134 -8.036 1.00 0.00 C ATOM 114 CD PRO A 8 -8.434 -1.096 -6.540 1.00 0.00 C ATOM 0 HA PRO A 8 -5.511 -0.878 -7.839 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -7.877 0.804 -8.651 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -7.147 -0.520 -9.536 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -9.536 -0.817 -8.362 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -8.394 -2.146 -8.413 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -9.054 -0.310 -6.109 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -8.750 -2.036 -6.087 1.00 0.00 H new ATOM 122 N HIS A 9 -6.232 1.751 -6.181 1.00 0.00 N ATOM 123 CA HIS A 9 -5.768 3.089 -5.830 1.00 0.00 C ATOM 124 C HIS A 9 -4.342 3.039 -5.306 1.00 0.00 C ATOM 125 O HIS A 9 -3.448 3.706 -5.827 1.00 0.00 O ATOM 126 CB HIS A 9 -6.677 3.707 -4.767 1.00 0.00 C ATOM 127 CG HIS A 9 -6.476 5.180 -4.596 1.00 0.00 C ATOM 128 ND1 HIS A 9 -7.379 6.123 -5.042 1.00 0.00 N ATOM 129 CD2 HIS A 9 -5.465 5.873 -4.020 1.00 0.00 C ATOM 130 CE1 HIS A 9 -6.931 7.331 -4.749 1.00 0.00 C ATOM 131 NE2 HIS A 9 -5.773 7.207 -4.129 1.00 0.00 N ATOM 0 H HIS A 9 -6.908 1.355 -5.528 1.00 0.00 H new ATOM 0 HA HIS A 9 -5.797 3.703 -6.730 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -7.717 3.518 -5.035 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -6.498 3.210 -3.813 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -4.582 5.455 -3.561 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -7.428 8.262 -4.978 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -5.199 7.977 -3.786 1.00 0.00 H new ATOM 140 N CYS A 10 -4.143 2.239 -4.269 1.00 0.00 N ATOM 141 CA CYS A 10 -2.832 2.086 -3.657 1.00 0.00 C ATOM 142 C CYS A 10 -1.826 1.545 -4.668 1.00 0.00 C ATOM 143 O CYS A 10 -0.622 1.767 -4.539 1.00 0.00 O ATOM 144 CB CYS A 10 -2.916 1.152 -2.449 1.00 0.00 C ATOM 145 SG CYS A 10 -4.388 1.409 -1.404 1.00 0.00 S ATOM 0 H CYS A 10 -4.878 1.683 -3.832 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.494 3.067 -3.322 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.910 0.120 -2.801 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.023 1.286 -1.838 1.00 0.00 H new ATOM 150 N ARG A 11 -2.328 0.840 -5.678 1.00 0.00 N ATOM 151 CA ARG A 11 -1.469 0.275 -6.712 1.00 0.00 C ATOM 152 C ARG A 11 -1.006 1.361 -7.677 1.00 0.00 C ATOM 153 O ARG A 11 -1.613 1.571 -8.727 1.00 0.00 O ATOM 154 CB ARG A 11 -2.209 -0.825 -7.475 1.00 0.00 C ATOM 155 CG ARG A 11 -1.306 -1.655 -8.373 1.00 0.00 C ATOM 156 CD ARG A 11 -1.757 -3.105 -8.429 1.00 0.00 C ATOM 157 NE ARG A 11 -0.986 -3.882 -9.397 1.00 0.00 N ATOM 158 CZ ARG A 11 -0.949 -5.212 -9.419 1.00 0.00 C ATOM 159 NH1 ARG A 11 -1.637 -5.917 -8.530 1.00 0.00 N ATOM 160 NH2 ARG A 11 -0.222 -5.839 -10.334 1.00 0.00 N ATOM 0 H ARG A 11 -3.322 0.647 -5.802 1.00 0.00 H new ATOM 0 HA ARG A 11 -0.593 -0.159 -6.230 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.701 -1.484 -6.760 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -2.993 -0.371 -8.082 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -1.305 -1.234 -9.378 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -0.281 -1.606 -8.006 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -1.656 -3.554 -7.441 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -2.814 -3.146 -8.691 1.00 0.00 H new ATOM 0 HE ARG A 11 -0.444 -3.375 -10.097 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -2.198 -5.440 -7.825 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -1.605 -6.936 -8.552 1.00 0.00 H new ATOM 0 HH21 ARG A 11 0.308 -5.302 -11.020 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -0.193 -6.858 -10.352 1.00 0.00 H new ATOM 174 N THR A 12 0.069 2.050 -7.311 1.00 0.00 N ATOM 175 CA THR A 12 0.612 3.120 -8.141 1.00 0.00 C ATOM 176 C THR A 12 2.096 2.895 -8.422 1.00 0.00 C ATOM 177 O THR A 12 2.467 2.397 -9.485 1.00 0.00 O ATOM 178 CB THR A 12 0.403 4.472 -7.456 1.00 0.00 C ATOM 179 OG1 THR A 12 -0.976 4.724 -7.254 1.00 0.00 O ATOM 180 CG2 THR A 12 0.973 5.637 -8.237 1.00 0.00 C ATOM 0 H THR A 12 0.582 1.887 -6.445 1.00 0.00 H new ATOM 0 HA THR A 12 0.082 3.117 -9.094 1.00 0.00 H new ATOM 0 HB THR A 12 0.935 4.398 -6.508 1.00 0.00 H new ATOM 0 HG1 THR A 12 -1.342 4.061 -6.633 1.00 0.00 H new ATOM 0 HG21 THR A 12 0.789 6.564 -7.694 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.046 5.498 -8.366 1.00 0.00 H new ATOM 0 HG23 THR A 12 0.494 5.689 -9.215 1.00 0.00 H new ATOM 188 N MET A 13 2.941 3.263 -7.463 1.00 0.00 N ATOM 189 CA MET A 13 4.382 3.099 -7.608 1.00 0.00 C ATOM 190 C MET A 13 4.968 2.334 -6.424 1.00 0.00 C ATOM 191 O MET A 13 6.179 2.342 -6.213 1.00 0.00 O ATOM 192 CB MET A 13 5.061 4.464 -7.734 1.00 0.00 C ATOM 193 CG MET A 13 4.770 5.170 -9.048 1.00 0.00 C ATOM 194 SD MET A 13 6.048 6.361 -9.494 1.00 0.00 S ATOM 195 CE MET A 13 5.049 7.777 -9.946 1.00 0.00 C ATOM 0 H MET A 13 2.651 3.677 -6.577 1.00 0.00 H new ATOM 0 HA MET A 13 4.566 2.523 -8.515 1.00 0.00 H new ATOM 0 HB2 MET A 13 4.736 5.099 -6.910 1.00 0.00 H new ATOM 0 HB3 MET A 13 6.138 4.335 -7.631 1.00 0.00 H new ATOM 0 HG2 MET A 13 4.677 4.429 -9.842 1.00 0.00 H new ATOM 0 HG3 MET A 13 3.811 5.682 -8.976 1.00 0.00 H new ATOM 0 HE1 MET A 13 5.698 8.599 -10.247 1.00 0.00 H new ATOM 0 HE2 MET A 13 4.394 7.510 -10.775 1.00 0.00 H new ATOM 0 HE3 MET A 13 4.446 8.085 -9.092 1.00 0.00 H new ATOM 205 N LYS A 14 4.097 1.675 -5.657 1.00 0.00 N ATOM 206 CA LYS A 14 4.510 0.896 -4.489 1.00 0.00 C ATOM 207 C LYS A 14 4.714 1.797 -3.268 1.00 0.00 C ATOM 208 O LYS A 14 5.422 1.434 -2.328 1.00 0.00 O ATOM 209 CB LYS A 14 5.780 0.080 -4.797 1.00 0.00 C ATOM 210 CG LYS A 14 7.073 0.692 -4.272 1.00 0.00 C ATOM 211 CD LYS A 14 8.268 0.281 -5.117 1.00 0.00 C ATOM 212 CE LYS A 14 9.556 0.303 -4.310 1.00 0.00 C ATOM 213 NZ LYS A 14 10.468 -0.811 -4.688 1.00 0.00 N ATOM 0 H LYS A 14 3.091 1.666 -5.827 1.00 0.00 H new ATOM 0 HA LYS A 14 3.710 0.195 -4.251 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.667 -0.917 -4.371 1.00 0.00 H new ATOM 0 HB3 LYS A 14 5.864 -0.042 -5.877 1.00 0.00 H new ATOM 0 HG2 LYS A 14 6.986 1.779 -4.267 1.00 0.00 H new ATOM 0 HG3 LYS A 14 7.232 0.380 -3.240 1.00 0.00 H new ATOM 0 HD2 LYS A 14 8.105 -0.720 -5.517 1.00 0.00 H new ATOM 0 HD3 LYS A 14 8.360 0.954 -5.970 1.00 0.00 H new ATOM 0 HE2 LYS A 14 10.064 1.255 -4.463 1.00 0.00 H new ATOM 0 HE3 LYS A 14 9.320 0.234 -3.248 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 11.431 -0.599 -4.357 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 10.138 -1.694 -4.249 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 10.473 -0.920 -5.722 1.00 0.00 H new ATOM 227 N ASN A 15 4.081 2.966 -3.285 1.00 0.00 N ATOM 228 CA ASN A 15 4.184 3.909 -2.183 1.00 0.00 C ATOM 229 C ASN A 15 3.539 3.340 -0.923 1.00 0.00 C ATOM 230 O ASN A 15 2.436 3.733 -0.544 1.00 0.00 O ATOM 231 CB ASN A 15 3.519 5.232 -2.562 1.00 0.00 C ATOM 232 CG ASN A 15 2.159 5.040 -3.204 1.00 0.00 C ATOM 233 OD1 ASN A 15 1.306 4.325 -2.677 1.00 0.00 O ATOM 234 ND2 ASN A 15 1.950 5.679 -4.349 1.00 0.00 N ATOM 0 H ASN A 15 3.490 3.281 -4.054 1.00 0.00 H new ATOM 0 HA ASN A 15 5.240 4.086 -1.978 1.00 0.00 H new ATOM 0 HB2 ASN A 15 3.411 5.849 -1.670 1.00 0.00 H new ATOM 0 HB3 ASN A 15 4.167 5.776 -3.249 1.00 0.00 H new ATOM 0 HD21 ASN A 15 1.054 5.588 -4.828 1.00 0.00 H new ATOM 0 HD22 ASN A 15 2.685 6.261 -4.750 1.00 0.00 H new ATOM 241 N VAL A 16 4.236 2.407 -0.281 1.00 0.00 N ATOM 242 CA VAL A 16 3.737 1.773 0.934 1.00 0.00 C ATOM 243 C VAL A 16 3.305 2.806 1.970 1.00 0.00 C ATOM 244 O VAL A 16 2.304 2.622 2.663 1.00 0.00 O ATOM 245 CB VAL A 16 4.797 0.851 1.563 1.00 0.00 C ATOM 246 CG1 VAL A 16 4.194 0.033 2.695 1.00 0.00 C ATOM 247 CG2 VAL A 16 5.412 -0.055 0.506 1.00 0.00 C ATOM 0 H VAL A 16 5.151 2.073 -0.584 1.00 0.00 H new ATOM 0 HA VAL A 16 2.872 1.179 0.639 1.00 0.00 H new ATOM 0 HB VAL A 16 5.589 1.472 1.981 1.00 0.00 H new ATOM 0 HG11 VAL A 16 4.960 -0.612 3.126 1.00 0.00 H new ATOM 0 HG12 VAL A 16 3.810 0.703 3.464 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.380 -0.579 2.308 1.00 0.00 H new ATOM 0 HG21 VAL A 16 6.159 -0.700 0.969 1.00 0.00 H new ATOM 0 HG22 VAL A 16 4.633 -0.669 0.055 1.00 0.00 H new ATOM 0 HG23 VAL A 16 5.886 0.554 -0.264 1.00 0.00 H new ATOM 257 N LEU A 17 4.063 3.893 2.073 1.00 0.00 N ATOM 258 CA LEU A 17 3.752 4.949 3.028 1.00 0.00 C ATOM 259 C LEU A 17 2.371 5.530 2.762 1.00 0.00 C ATOM 260 O LEU A 17 1.647 5.895 3.687 1.00 0.00 O ATOM 261 CB LEU A 17 4.809 6.053 2.960 1.00 0.00 C ATOM 262 CG LEU A 17 6.255 5.574 3.089 1.00 0.00 C ATOM 263 CD1 LEU A 17 7.186 6.461 2.277 1.00 0.00 C ATOM 264 CD2 LEU A 17 6.679 5.549 4.550 1.00 0.00 C ATOM 0 H LEU A 17 4.895 4.065 1.508 1.00 0.00 H new ATOM 0 HA LEU A 17 3.756 4.516 4.028 1.00 0.00 H new ATOM 0 HB2 LEU A 17 4.700 6.581 2.013 1.00 0.00 H new ATOM 0 HB3 LEU A 17 4.610 6.775 3.752 1.00 0.00 H new ATOM 0 HG LEU A 17 6.318 4.560 2.695 1.00 0.00 H new ATOM 0 HD11 LEU A 17 8.211 6.105 2.381 1.00 0.00 H new ATOM 0 HD12 LEU A 17 6.895 6.429 1.227 1.00 0.00 H new ATOM 0 HD13 LEU A 17 7.120 7.487 2.640 1.00 0.00 H new ATOM 0 HD21 LEU A 17 7.711 5.206 4.624 1.00 0.00 H new ATOM 0 HD22 LEU A 17 6.600 6.552 4.969 1.00 0.00 H new ATOM 0 HD23 LEU A 17 6.031 4.871 5.105 1.00 0.00 H new ATOM 276 N ASN A 18 2.015 5.602 1.490 1.00 0.00 N ATOM 277 CA ASN A 18 0.717 6.128 1.084 1.00 0.00 C ATOM 278 C ASN A 18 -0.387 5.112 1.351 1.00 0.00 C ATOM 279 O ASN A 18 -1.530 5.476 1.626 1.00 0.00 O ATOM 280 CB ASN A 18 0.730 6.501 -0.399 1.00 0.00 C ATOM 281 CG ASN A 18 -0.348 7.507 -0.753 1.00 0.00 C ATOM 282 OD1 ASN A 18 -1.244 7.221 -1.546 1.00 0.00 O ATOM 283 ND2 ASN A 18 -0.266 8.694 -0.163 1.00 0.00 N ATOM 0 H ASN A 18 2.608 5.302 0.716 1.00 0.00 H new ATOM 0 HA ASN A 18 0.518 7.023 1.674 1.00 0.00 H new ATOM 0 HB2 ASN A 18 1.706 6.912 -0.659 1.00 0.00 H new ATOM 0 HB3 ASN A 18 0.594 5.601 -0.998 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -0.963 9.411 -0.361 1.00 0.00 H new ATOM 0 HD22 ASN A 18 0.494 8.888 0.488 1.00 0.00 H new ATOM 290 N HIS A 19 -0.035 3.835 1.258 1.00 0.00 N ATOM 291 CA HIS A 19 -0.993 2.760 1.479 1.00 0.00 C ATOM 292 C HIS A 19 -1.224 2.528 2.972 1.00 0.00 C ATOM 293 O HIS A 19 -2.348 2.635 3.459 1.00 0.00 O ATOM 294 CB HIS A 19 -0.508 1.473 0.795 1.00 0.00 C ATOM 295 CG HIS A 19 -1.066 0.212 1.384 1.00 0.00 C ATOM 296 ND1 HIS A 19 -2.352 -0.201 1.130 1.00 0.00 N ATOM 297 CD2 HIS A 19 -0.475 -0.683 2.214 1.00 0.00 C ATOM 298 CE1 HIS A 19 -2.514 -1.320 1.802 1.00 0.00 C ATOM 299 NE2 HIS A 19 -1.404 -1.657 2.474 1.00 0.00 N ATOM 0 H HIS A 19 0.908 3.519 1.031 1.00 0.00 H new ATOM 0 HA HIS A 19 -1.946 3.052 1.039 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -0.773 1.515 -0.261 1.00 0.00 H new ATOM 0 HB3 HIS A 19 0.580 1.435 0.849 1.00 0.00 H new ATOM 0 HD2 HIS A 19 0.534 -0.637 2.597 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -3.428 -1.896 1.811 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -1.276 -2.479 3.064 1.00 0.00 H new ATOM 307 N MET A 20 -0.157 2.208 3.695 1.00 0.00 N ATOM 308 CA MET A 20 -0.256 1.959 5.130 1.00 0.00 C ATOM 309 C MET A 20 -0.880 3.146 5.860 1.00 0.00 C ATOM 310 O MET A 20 -1.407 2.999 6.963 1.00 0.00 O ATOM 311 CB MET A 20 1.126 1.658 5.712 1.00 0.00 C ATOM 312 CG MET A 20 1.107 0.612 6.814 1.00 0.00 C ATOM 313 SD MET A 20 0.481 1.260 8.376 1.00 0.00 S ATOM 314 CE MET A 20 1.228 0.121 9.539 1.00 0.00 C ATOM 0 H MET A 20 0.784 2.115 3.313 1.00 0.00 H new ATOM 0 HA MET A 20 -0.904 1.094 5.273 1.00 0.00 H new ATOM 0 HB2 MET A 20 1.782 1.318 4.911 1.00 0.00 H new ATOM 0 HB3 MET A 20 1.554 2.580 6.105 1.00 0.00 H new ATOM 0 HG2 MET A 20 0.489 -0.229 6.500 1.00 0.00 H new ATOM 0 HG3 MET A 20 2.116 0.228 6.963 1.00 0.00 H new ATOM 0 HE1 MET A 20 0.934 0.392 10.553 1.00 0.00 H new ATOM 0 HE2 MET A 20 0.892 -0.893 9.322 1.00 0.00 H new ATOM 0 HE3 MET A 20 2.313 0.170 9.451 1.00 0.00 H new ATOM 324 N THR A 21 -0.815 4.322 5.244 1.00 0.00 N ATOM 325 CA THR A 21 -1.371 5.529 5.843 1.00 0.00 C ATOM 326 C THR A 21 -2.899 5.466 5.903 1.00 0.00 C ATOM 327 O THR A 21 -3.525 6.185 6.681 1.00 0.00 O ATOM 328 CB THR A 21 -0.904 6.766 5.058 1.00 0.00 C ATOM 329 OG1 THR A 21 0.101 7.459 5.777 1.00 0.00 O ATOM 330 CG2 THR A 21 -2.005 7.763 4.749 1.00 0.00 C ATOM 0 H THR A 21 -0.383 4.464 4.331 1.00 0.00 H new ATOM 0 HA THR A 21 -1.007 5.604 6.868 1.00 0.00 H new ATOM 0 HB THR A 21 -0.533 6.369 4.113 1.00 0.00 H new ATOM 0 HG1 THR A 21 0.980 7.239 5.405 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.589 8.604 4.194 1.00 0.00 H new ATOM 0 HG22 THR A 21 -2.777 7.279 4.150 1.00 0.00 H new ATOM 0 HG23 THR A 21 -2.441 8.124 5.681 1.00 0.00 H new ATOM 338 N HIS A 22 -3.497 4.613 5.074 1.00 0.00 N ATOM 339 CA HIS A 22 -4.953 4.481 5.043 1.00 0.00 C ATOM 340 C HIS A 22 -5.403 3.025 5.083 1.00 0.00 C ATOM 341 O HIS A 22 -6.585 2.741 5.278 1.00 0.00 O ATOM 342 CB HIS A 22 -5.522 5.148 3.789 1.00 0.00 C ATOM 343 CG HIS A 22 -4.970 4.608 2.499 1.00 0.00 C ATOM 344 ND1 HIS A 22 -4.766 5.402 1.391 1.00 0.00 N ATOM 345 CD2 HIS A 22 -4.578 3.356 2.136 1.00 0.00 C ATOM 346 CE1 HIS A 22 -4.276 4.668 0.409 1.00 0.00 C ATOM 347 NE2 HIS A 22 -4.150 3.425 0.835 1.00 0.00 N ATOM 0 H HIS A 22 -3.001 4.007 4.420 1.00 0.00 H new ATOM 0 HA HIS A 22 -5.333 4.977 5.936 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -6.605 5.027 3.787 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -5.321 6.218 3.837 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -4.600 2.473 2.757 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -4.021 5.025 -0.578 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -3.793 2.643 0.286 1.00 0.00 H new ATOM 356 N CYS A 23 -4.474 2.105 4.870 1.00 0.00 N ATOM 357 CA CYS A 23 -4.793 0.698 4.852 1.00 0.00 C ATOM 358 C CYS A 23 -4.187 -0.022 6.053 1.00 0.00 C ATOM 359 O CYS A 23 -3.560 0.599 6.910 1.00 0.00 O ATOM 360 CB CYS A 23 -4.263 0.110 3.555 1.00 0.00 C ATOM 361 SG CYS A 23 -5.488 0.026 2.205 1.00 0.00 S ATOM 0 H CYS A 23 -3.490 2.316 4.707 1.00 0.00 H new ATOM 0 HA CYS A 23 -5.874 0.568 4.912 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -3.414 0.706 3.221 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -3.889 -0.895 3.752 1.00 0.00 H new ATOM 366 N GLN A 24 -4.380 -1.336 6.108 1.00 0.00 N ATOM 367 CA GLN A 24 -3.853 -2.141 7.203 1.00 0.00 C ATOM 368 C GLN A 24 -3.595 -3.574 6.749 1.00 0.00 C ATOM 369 O GLN A 24 -4.491 -4.244 6.237 1.00 0.00 O ATOM 370 CB GLN A 24 -4.825 -2.135 8.384 1.00 0.00 C ATOM 371 CG GLN A 24 -5.397 -0.762 8.696 1.00 0.00 C ATOM 372 CD GLN A 24 -6.369 -0.786 9.859 1.00 0.00 C ATOM 373 OE1 GLN A 24 -7.447 -1.375 9.771 1.00 0.00 O ATOM 374 NE2 GLN A 24 -5.992 -0.144 10.958 1.00 0.00 N ATOM 0 H GLN A 24 -4.898 -1.866 5.407 1.00 0.00 H new ATOM 0 HA GLN A 24 -2.907 -1.703 7.519 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -5.645 -2.821 8.172 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -4.312 -2.515 9.268 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -4.581 -0.076 8.923 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -5.903 -0.374 7.812 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -5.090 0.331 10.987 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -6.605 -0.126 11.773 1.00 0.00 H new ATOM 383 N ALA A 25 -2.364 -4.038 6.942 1.00 0.00 N ATOM 384 CA ALA A 25 -1.988 -5.392 6.553 1.00 0.00 C ATOM 385 C ALA A 25 -0.550 -5.699 6.958 1.00 0.00 C ATOM 386 O ALA A 25 0.358 -5.677 6.127 1.00 0.00 O ATOM 387 CB ALA A 25 -2.167 -5.580 5.054 1.00 0.00 C ATOM 0 H ALA A 25 -1.611 -3.496 7.365 1.00 0.00 H new ATOM 0 HA ALA A 25 -2.643 -6.089 7.076 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -1.882 -6.595 4.778 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -3.210 -5.411 4.788 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -1.537 -4.869 4.520 1.00 0.00 H new ATOM 393 N GLY A 26 -0.351 -5.986 8.240 1.00 0.00 N ATOM 394 CA GLY A 26 0.979 -6.294 8.733 1.00 0.00 C ATOM 395 C GLY A 26 0.994 -6.591 10.219 1.00 0.00 C ATOM 396 O GLY A 26 0.267 -7.466 10.691 1.00 0.00 O ATOM 0 H GLY A 26 -1.086 -6.011 8.946 1.00 0.00 H new ATOM 0 HA2 GLY A 26 1.374 -7.153 8.190 1.00 0.00 H new ATOM 0 HA3 GLY A 26 1.643 -5.454 8.527 1.00 0.00 H new ATOM 400 N LYS A 27 1.823 -5.862 10.958 1.00 0.00 N ATOM 401 CA LYS A 27 1.930 -6.052 12.400 1.00 0.00 C ATOM 402 C LYS A 27 0.593 -5.785 13.085 1.00 0.00 C ATOM 403 O LYS A 27 0.227 -6.563 13.990 1.00 0.00 O ATOM 404 CB LYS A 27 3.006 -5.131 12.979 1.00 0.00 C ATOM 405 CG LYS A 27 3.831 -5.776 14.080 1.00 0.00 C ATOM 406 CD LYS A 27 5.141 -6.329 13.543 1.00 0.00 C ATOM 407 CE LYS A 27 5.509 -7.641 14.216 1.00 0.00 C ATOM 408 NZ LYS A 27 6.487 -7.443 15.322 1.00 0.00 N ATOM 409 OXT LYS A 27 -0.077 -4.800 12.710 1.00 1.00 O ATOM 0 H LYS A 27 2.431 -5.134 10.582 1.00 0.00 H new ATOM 0 HA LYS A 27 2.212 -7.089 12.584 1.00 0.00 H new ATOM 0 HB2 LYS A 27 3.672 -4.814 12.176 1.00 0.00 H new ATOM 0 HB3 LYS A 27 2.530 -4.232 13.372 1.00 0.00 H new ATOM 0 HG2 LYS A 27 4.037 -5.042 14.859 1.00 0.00 H new ATOM 0 HG3 LYS A 27 3.258 -6.580 14.542 1.00 0.00 H new ATOM 0 HD2 LYS A 27 5.059 -6.481 12.467 1.00 0.00 H new ATOM 0 HD3 LYS A 27 5.937 -5.601 13.702 1.00 0.00 H new ATOM 0 HE2 LYS A 27 4.608 -8.113 14.608 1.00 0.00 H new ATOM 0 HE3 LYS A 27 5.930 -8.323 13.477 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 6.712 -8.361 15.755 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 7.357 -7.016 14.944 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 6.076 -6.813 16.040 1.00 0.00 H new TER 423 LYS A 27 HETATM 424 ZN ZN A 28 -4.170 -0.092 0.319 1.00 1.00 ZN