USER MOD reduce.3.24.130724 H: found=0, std=0, add=310, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 311 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 17 ASN : amide:sc= -0.0557 X(o=-0.47,f=-0.47) USER MOD Set 1.2: A 34 THR OG1 : rot 180:sc= -0.417 USER MOD Set 2.1: A 16 THR OG1 : rot 180:sc= 0.819 USER MOD Set 2.2: A 19 SER OG : rot 67:sc= 0.902 USER MOD Single : A 2 THR OG1 : rot -27:sc= 0.0672 USER MOD Single : A 5 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 9 THR OG1 : rot 53:sc= -0.0361 USER MOD Single : A 10 TYR OH : rot 84:sc= 0.593 USER MOD Single : A 23 HIS : no HD1:sc= -13.1! C(o=-13!,f=-11!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN : amide:sc= 0.397 K(o=0.4,f=-0.15) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 HIS : no HE2:sc= 0.0243 K(o=0.024,f=-6!) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 36 HIS : no HD1:sc= -5.23! C(o=-5.2!,f=-3.1!) USER MOD Single : A 37 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 45 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 25 N THR A 2 -8.488 -3.831 11.220 1.00 0.00 N ATOM 26 CA THR A 2 -7.653 -2.898 10.457 1.00 0.00 C ATOM 27 C THR A 2 -8.316 -2.540 9.131 1.00 0.00 C ATOM 28 O THR A 2 -9.092 -3.324 8.584 1.00 0.00 O ATOM 29 CB THR A 2 -6.266 -3.495 10.183 1.00 0.00 C ATOM 30 OG1 THR A 2 -6.374 -4.714 9.466 1.00 0.00 O ATOM 31 CG2 THR A 2 -5.461 -3.777 11.433 1.00 0.00 C ATOM 0 HA THR A 2 -7.538 -1.996 11.059 1.00 0.00 H new ATOM 0 HB THR A 2 -5.746 -2.732 9.604 1.00 0.00 H new ATOM 0 HG1 THR A 2 -7.237 -5.135 9.664 1.00 0.00 H new ATOM 0 HG21 THR A 2 -4.494 -4.197 11.156 1.00 0.00 H new ATOM 0 HG22 THR A 2 -5.309 -2.849 11.985 1.00 0.00 H new ATOM 0 HG23 THR A 2 -5.999 -4.488 12.060 1.00 0.00 H new ATOM 39 N CYS A 3 -7.999 -1.355 8.615 1.00 0.00 N ATOM 40 CA CYS A 3 -8.558 -0.893 7.346 1.00 0.00 C ATOM 41 C CYS A 3 -7.484 -0.823 6.265 1.00 0.00 C ATOM 42 O CYS A 3 -6.383 -0.312 6.496 1.00 0.00 O ATOM 43 CB CYS A 3 -9.214 0.480 7.511 1.00 0.00 C ATOM 44 SG CYS A 3 -10.652 0.493 8.630 1.00 0.00 S ATOM 0 H CYS A 3 -7.357 -0.696 9.056 1.00 0.00 H new ATOM 0 HA CYS A 3 -9.315 -1.614 7.038 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -8.470 1.183 7.886 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -9.527 0.840 6.531 1.00 0.00 H new ATOM 49 N GLU A 4 -7.819 -1.337 5.085 1.00 0.00 N ATOM 50 CA GLU A 4 -6.902 -1.342 3.948 1.00 0.00 C ATOM 51 C GLU A 4 -7.371 -0.369 2.865 1.00 0.00 C ATOM 52 O GLU A 4 -8.514 -0.428 2.409 1.00 0.00 O ATOM 53 CB GLU A 4 -6.744 -2.757 3.360 1.00 0.00 C ATOM 54 CG GLU A 4 -8.055 -3.429 2.942 1.00 0.00 C ATOM 55 CD GLU A 4 -8.881 -3.968 4.105 1.00 0.00 C ATOM 56 OE1 GLU A 4 -8.392 -3.956 5.256 1.00 0.00 O ATOM 57 OE2 GLU A 4 -10.011 -4.427 3.853 1.00 0.00 O ATOM 0 H GLU A 4 -8.727 -1.759 4.890 1.00 0.00 H new ATOM 0 HA GLU A 4 -5.928 -1.015 4.313 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.087 -2.703 2.492 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.247 -3.388 4.097 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -8.657 -2.710 2.386 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -7.828 -4.250 2.261 1.00 0.00 H new ATOM 64 N HIS A 5 -6.479 0.535 2.469 1.00 0.00 N ATOM 65 CA HIS A 5 -6.802 1.530 1.451 1.00 0.00 C ATOM 66 C HIS A 5 -5.803 1.499 0.292 1.00 0.00 C ATOM 67 O HIS A 5 -4.594 1.361 0.501 1.00 0.00 O ATOM 68 CB HIS A 5 -6.828 2.931 2.076 1.00 0.00 C ATOM 69 CG HIS A 5 -7.869 3.100 3.137 1.00 0.00 C ATOM 70 ND1 HIS A 5 -9.215 2.937 2.900 1.00 0.00 N ATOM 71 CD2 HIS A 5 -7.755 3.419 4.448 1.00 0.00 C ATOM 72 CE1 HIS A 5 -9.887 3.146 4.018 1.00 0.00 C ATOM 73 NE2 HIS A 5 -9.024 3.441 4.974 1.00 0.00 N ATOM 0 H HIS A 5 -5.530 0.599 2.836 1.00 0.00 H new ATOM 0 HA HIS A 5 -7.787 1.287 1.052 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -5.849 3.146 2.504 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -7.001 3.666 1.290 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -6.837 3.619 4.981 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -10.959 3.086 4.131 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -9.261 3.651 5.944 1.00 0.00 H new ATOM 82 N LEU A 6 -6.320 1.649 -0.927 1.00 0.00 N ATOM 83 CA LEU A 6 -5.490 1.671 -2.128 1.00 0.00 C ATOM 84 C LEU A 6 -5.058 3.100 -2.456 1.00 0.00 C ATOM 85 O LEU A 6 -5.889 4.005 -2.529 1.00 0.00 O ATOM 86 CB LEU A 6 -6.251 1.072 -3.314 1.00 0.00 C ATOM 87 CG LEU A 6 -5.621 1.316 -4.687 1.00 0.00 C ATOM 88 CD1 LEU A 6 -4.266 0.643 -4.790 1.00 0.00 C ATOM 89 CD2 LEU A 6 -6.542 0.826 -5.784 1.00 0.00 C ATOM 0 H LEU A 6 -7.318 1.758 -1.108 1.00 0.00 H new ATOM 0 HA LEU A 6 -4.600 1.070 -1.939 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -6.342 -0.003 -3.160 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -7.262 1.480 -3.319 1.00 0.00 H new ATOM 0 HG LEU A 6 -5.474 2.389 -4.808 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -3.840 0.832 -5.775 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -3.602 1.044 -4.024 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -4.381 -0.431 -4.644 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -6.080 1.007 -6.755 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -6.720 -0.242 -5.660 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -7.490 1.360 -5.729 1.00 0.00 H new ATOM 101 N ALA A 7 -3.757 3.295 -2.661 1.00 0.00 N ATOM 102 CA ALA A 7 -3.224 4.617 -2.992 1.00 0.00 C ATOM 103 C ALA A 7 -3.245 4.852 -4.506 1.00 0.00 C ATOM 104 O ALA A 7 -2.865 3.977 -5.284 1.00 0.00 O ATOM 105 CB ALA A 7 -1.815 4.776 -2.432 1.00 0.00 C ATOM 0 H ALA A 7 -3.054 2.558 -2.604 1.00 0.00 H new ATOM 0 HA ALA A 7 -3.862 5.371 -2.531 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -1.432 5.764 -2.686 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -1.840 4.664 -1.348 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -1.165 4.013 -2.861 1.00 0.00 H new ATOM 111 N ASP A 8 -3.713 6.032 -4.912 1.00 0.00 N ATOM 112 CA ASP A 8 -3.817 6.385 -6.333 1.00 0.00 C ATOM 113 C ASP A 8 -2.501 6.916 -6.924 1.00 0.00 C ATOM 114 O ASP A 8 -2.353 6.976 -8.145 1.00 0.00 O ATOM 115 CB ASP A 8 -4.923 7.421 -6.527 1.00 0.00 C ATOM 116 CG ASP A 8 -6.278 6.915 -6.081 1.00 0.00 C ATOM 117 OD1 ASP A 8 -6.738 5.889 -6.626 1.00 0.00 O ATOM 118 OD2 ASP A 8 -6.875 7.542 -5.184 1.00 0.00 O ATOM 0 H ASP A 8 -4.028 6.764 -4.276 1.00 0.00 H new ATOM 0 HA ASP A 8 -4.055 5.466 -6.869 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -4.674 8.323 -5.968 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -4.972 7.702 -7.579 1.00 0.00 H new ATOM 123 N THR A 9 -1.546 7.295 -6.073 1.00 0.00 N ATOM 124 CA THR A 9 -0.261 7.811 -6.558 1.00 0.00 C ATOM 125 C THR A 9 0.843 6.779 -6.344 1.00 0.00 C ATOM 126 O THR A 9 1.743 6.964 -5.522 1.00 0.00 O ATOM 127 CB THR A 9 0.110 9.139 -5.869 1.00 0.00 C ATOM 128 OG1 THR A 9 0.243 8.976 -4.466 1.00 0.00 O ATOM 129 CG2 THR A 9 -0.890 10.253 -6.107 1.00 0.00 C ATOM 0 H THR A 9 -1.634 7.256 -5.058 1.00 0.00 H new ATOM 0 HA THR A 9 -0.364 8.004 -7.626 1.00 0.00 H new ATOM 0 HB THR A 9 1.060 9.423 -6.322 1.00 0.00 H new ATOM 0 HG1 THR A 9 0.870 8.246 -4.279 1.00 0.00 H new ATOM 0 HG21 THR A 9 -0.560 11.155 -5.591 1.00 0.00 H new ATOM 0 HG22 THR A 9 -0.964 10.453 -7.176 1.00 0.00 H new ATOM 0 HG23 THR A 9 -1.866 9.953 -5.726 1.00 0.00 H new ATOM 137 N TYR A 10 0.761 5.685 -7.098 1.00 0.00 N ATOM 138 CA TYR A 10 1.739 4.602 -7.007 1.00 0.00 C ATOM 139 C TYR A 10 2.649 4.593 -8.262 1.00 0.00 C ATOM 140 O TYR A 10 2.629 5.543 -9.046 1.00 0.00 O ATOM 141 CB TYR A 10 0.988 3.267 -6.802 1.00 0.00 C ATOM 142 CG TYR A 10 1.884 2.073 -6.582 1.00 0.00 C ATOM 143 CD1 TYR A 10 2.956 2.140 -5.702 1.00 0.00 C ATOM 144 CD2 TYR A 10 1.681 0.890 -7.279 1.00 0.00 C ATOM 145 CE1 TYR A 10 3.799 1.061 -5.520 1.00 0.00 C ATOM 146 CE2 TYR A 10 2.522 -0.193 -7.104 1.00 0.00 C ATOM 147 CZ TYR A 10 3.578 -0.101 -6.224 1.00 0.00 C ATOM 148 OH TYR A 10 4.414 -1.174 -6.042 1.00 0.00 O ATOM 0 H TYR A 10 0.023 5.524 -7.783 1.00 0.00 H new ATOM 0 HA TYR A 10 2.397 4.751 -6.151 1.00 0.00 H new ATOM 0 HB2 TYR A 10 0.321 3.368 -5.946 1.00 0.00 H new ATOM 0 HB3 TYR A 10 0.361 3.079 -7.674 1.00 0.00 H new ATOM 0 HD1 TYR A 10 3.134 3.051 -5.150 1.00 0.00 H new ATOM 0 HD2 TYR A 10 0.853 0.814 -7.969 1.00 0.00 H new ATOM 0 HE1 TYR A 10 4.627 1.129 -4.829 1.00 0.00 H new ATOM 0 HE2 TYR A 10 2.352 -1.107 -7.654 1.00 0.00 H new ATOM 0 HH TYR A 10 4.124 -1.686 -5.258 1.00 0.00 H new ATOM 158 N ARG A 11 3.479 3.556 -8.432 1.00 0.00 N ATOM 159 CA ARG A 11 4.407 3.484 -9.555 1.00 0.00 C ATOM 160 C ARG A 11 3.975 2.436 -10.591 1.00 0.00 C ATOM 161 O ARG A 11 4.807 1.906 -11.332 1.00 0.00 O ATOM 162 CB ARG A 11 5.801 3.114 -9.032 1.00 0.00 C ATOM 163 CG ARG A 11 6.164 3.751 -7.694 1.00 0.00 C ATOM 164 CD ARG A 11 7.568 3.348 -7.251 1.00 0.00 C ATOM 165 NE ARG A 11 8.586 3.696 -8.253 1.00 0.00 N ATOM 166 CZ ARG A 11 9.890 3.494 -8.103 1.00 0.00 C ATOM 167 NH1 ARG A 11 10.371 2.958 -6.997 1.00 0.00 N ATOM 168 NH2 ARG A 11 10.714 3.839 -9.072 1.00 0.00 N ATOM 0 H ARG A 11 3.523 2.756 -7.801 1.00 0.00 H new ATOM 0 HA ARG A 11 4.417 4.459 -10.042 1.00 0.00 H new ATOM 0 HB2 ARG A 11 5.862 2.030 -8.933 1.00 0.00 H new ATOM 0 HB3 ARG A 11 6.544 3.408 -9.774 1.00 0.00 H new ATOM 0 HG2 ARG A 11 6.104 4.836 -7.777 1.00 0.00 H new ATOM 0 HG3 ARG A 11 5.441 3.449 -6.937 1.00 0.00 H new ATOM 0 HD2 ARG A 11 7.805 3.840 -6.308 1.00 0.00 H new ATOM 0 HD3 ARG A 11 7.595 2.274 -7.066 1.00 0.00 H new ATOM 0 HE ARG A 11 8.269 4.122 -9.124 1.00 0.00 H new ATOM 0 HH11 ARG A 11 9.739 2.692 -6.242 1.00 0.00 H new ATOM 0 HH12 ARG A 11 11.375 2.809 -6.897 1.00 0.00 H new ATOM 0 HH21 ARG A 11 10.349 4.257 -9.928 1.00 0.00 H new ATOM 0 HH22 ARG A 11 11.717 3.688 -8.966 1.00 0.00 H new ATOM 182 N GLY A 12 2.678 2.145 -10.643 1.00 0.00 N ATOM 183 CA GLY A 12 2.170 1.162 -11.592 1.00 0.00 C ATOM 184 C GLY A 12 1.953 -0.204 -10.962 1.00 0.00 C ATOM 185 O GLY A 12 1.130 -0.350 -10.059 1.00 0.00 O ATOM 0 H GLY A 12 1.968 2.570 -10.047 1.00 0.00 H new ATOM 0 HA2 GLY A 12 1.228 1.519 -12.009 1.00 0.00 H new ATOM 0 HA3 GLY A 12 2.871 1.068 -12.421 1.00 0.00 H new ATOM 189 N VAL A 13 2.691 -1.209 -11.437 1.00 0.00 N ATOM 190 CA VAL A 13 2.570 -2.576 -10.914 1.00 0.00 C ATOM 191 C VAL A 13 3.418 -2.765 -9.649 1.00 0.00 C ATOM 192 O VAL A 13 4.462 -2.131 -9.493 1.00 0.00 O ATOM 193 CB VAL A 13 3.003 -3.612 -11.974 1.00 0.00 C ATOM 194 CG1 VAL A 13 2.753 -5.032 -11.483 1.00 0.00 C ATOM 195 CG2 VAL A 13 2.288 -3.364 -13.293 1.00 0.00 C ATOM 0 H VAL A 13 3.379 -1.105 -12.183 1.00 0.00 H new ATOM 0 HA VAL A 13 1.521 -2.733 -10.664 1.00 0.00 H new ATOM 0 HB VAL A 13 4.074 -3.497 -12.140 1.00 0.00 H new ATOM 0 HG11 VAL A 13 3.067 -5.742 -12.248 1.00 0.00 H new ATOM 0 HG12 VAL A 13 3.323 -5.207 -10.570 1.00 0.00 H new ATOM 0 HG13 VAL A 13 1.691 -5.165 -11.279 1.00 0.00 H new ATOM 0 HG21 VAL A 13 2.608 -4.105 -14.025 1.00 0.00 H new ATOM 0 HG22 VAL A 13 1.211 -3.443 -13.144 1.00 0.00 H new ATOM 0 HG23 VAL A 13 2.532 -2.366 -13.657 1.00 0.00 H new ATOM 205 N CYS A 14 2.970 -3.641 -8.745 1.00 0.00 N ATOM 206 CA CYS A 14 3.711 -3.897 -7.497 1.00 0.00 C ATOM 207 C CYS A 14 4.300 -5.306 -7.486 1.00 0.00 C ATOM 208 O CYS A 14 3.572 -6.287 -7.637 1.00 0.00 O ATOM 209 CB CYS A 14 2.798 -3.717 -6.280 1.00 0.00 C ATOM 210 SG CYS A 14 3.675 -3.662 -4.678 1.00 0.00 S ATOM 0 H CYS A 14 2.110 -4.180 -8.847 1.00 0.00 H new ATOM 0 HA CYS A 14 4.526 -3.175 -7.445 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.230 -2.795 -6.401 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.078 -4.535 -6.258 1.00 0.00 H new ATOM 215 N PHE A 15 5.617 -5.404 -7.304 1.00 0.00 N ATOM 216 CA PHE A 15 6.289 -6.705 -7.277 1.00 0.00 C ATOM 217 C PHE A 15 6.808 -7.052 -5.879 1.00 0.00 C ATOM 218 O PHE A 15 6.403 -8.054 -5.287 1.00 0.00 O ATOM 219 CB PHE A 15 7.452 -6.743 -8.279 1.00 0.00 C ATOM 220 CG PHE A 15 7.041 -6.537 -9.712 1.00 0.00 C ATOM 221 CD1 PHE A 15 6.456 -5.349 -10.121 1.00 0.00 C ATOM 222 CD2 PHE A 15 7.238 -7.539 -10.648 1.00 0.00 C ATOM 223 CE1 PHE A 15 6.077 -5.165 -11.437 1.00 0.00 C ATOM 224 CE2 PHE A 15 6.860 -7.360 -11.965 1.00 0.00 C ATOM 225 CZ PHE A 15 6.279 -6.172 -12.360 1.00 0.00 C ATOM 0 H PHE A 15 6.237 -4.605 -7.174 1.00 0.00 H new ATOM 0 HA PHE A 15 5.544 -7.449 -7.560 1.00 0.00 H new ATOM 0 HB2 PHE A 15 8.176 -5.975 -8.007 1.00 0.00 H new ATOM 0 HB3 PHE A 15 7.959 -7.704 -8.193 1.00 0.00 H new ATOM 0 HD1 PHE A 15 6.295 -4.558 -9.403 1.00 0.00 H new ATOM 0 HD2 PHE A 15 7.692 -8.471 -10.345 1.00 0.00 H new ATOM 0 HE1 PHE A 15 5.623 -4.234 -11.743 1.00 0.00 H new ATOM 0 HE2 PHE A 15 7.019 -8.149 -12.685 1.00 0.00 H new ATOM 0 HZ PHE A 15 5.983 -6.030 -13.389 1.00 0.00 H new ATOM 235 N THR A 16 7.720 -6.230 -5.364 1.00 0.00 N ATOM 236 CA THR A 16 8.313 -6.464 -4.041 1.00 0.00 C ATOM 237 C THR A 16 7.531 -5.743 -2.942 1.00 0.00 C ATOM 238 O THR A 16 6.995 -4.656 -3.159 1.00 0.00 O ATOM 239 CB THR A 16 9.775 -6.001 -4.013 1.00 0.00 C ATOM 240 OG1 THR A 16 9.866 -4.596 -4.162 1.00 0.00 O ATOM 241 CG2 THR A 16 10.627 -6.621 -5.099 1.00 0.00 C ATOM 0 H THR A 16 8.067 -5.396 -5.839 1.00 0.00 H new ATOM 0 HA THR A 16 8.269 -7.537 -3.852 1.00 0.00 H new ATOM 0 HB THR A 16 10.151 -6.325 -3.043 1.00 0.00 H new ATOM 0 HG1 THR A 16 10.807 -4.325 -4.139 1.00 0.00 H new ATOM 0 HG21 THR A 16 11.648 -6.248 -5.018 1.00 0.00 H new ATOM 0 HG22 THR A 16 10.627 -7.705 -4.987 1.00 0.00 H new ATOM 0 HG23 THR A 16 10.221 -6.357 -6.075 1.00 0.00 H new ATOM 249 N ASN A 17 7.479 -6.350 -1.757 1.00 0.00 N ATOM 250 CA ASN A 17 6.771 -5.765 -0.618 1.00 0.00 C ATOM 251 C ASN A 17 7.245 -4.329 -0.345 1.00 0.00 C ATOM 252 O ASN A 17 6.436 -3.440 -0.050 1.00 0.00 O ATOM 253 CB ASN A 17 6.968 -6.642 0.623 1.00 0.00 C ATOM 254 CG ASN A 17 6.492 -8.066 0.404 1.00 0.00 C ATOM 255 OD1 ASN A 17 5.330 -8.301 0.091 1.00 0.00 O ATOM 256 ND2 ASN A 17 7.391 -9.025 0.565 1.00 0.00 N ATOM 0 H ASN A 17 7.920 -7.249 -1.560 1.00 0.00 H new ATOM 0 HA ASN A 17 5.709 -5.722 -0.859 1.00 0.00 H new ATOM 0 HB2 ASN A 17 8.024 -6.652 0.894 1.00 0.00 H new ATOM 0 HB3 ASN A 17 6.427 -6.206 1.463 1.00 0.00 H new ATOM 0 HD21 ASN A 17 7.126 -10.000 0.428 1.00 0.00 H new ATOM 0 HD22 ASN A 17 8.348 -8.788 0.826 1.00 0.00 H new ATOM 263 N ALA A 18 8.558 -4.109 -0.472 1.00 0.00 N ATOM 264 CA ALA A 18 9.155 -2.788 -0.266 1.00 0.00 C ATOM 265 C ALA A 18 8.495 -1.733 -1.157 1.00 0.00 C ATOM 266 O ALA A 18 8.363 -0.573 -0.765 1.00 0.00 O ATOM 267 CB ALA A 18 10.654 -2.843 -0.542 1.00 0.00 C ATOM 0 H ALA A 18 9.230 -4.835 -0.718 1.00 0.00 H new ATOM 0 HA ALA A 18 8.990 -2.502 0.773 1.00 0.00 H new ATOM 0 HB1 ALA A 18 11.089 -1.856 -0.386 1.00 0.00 H new ATOM 0 HB2 ALA A 18 11.123 -3.557 0.135 1.00 0.00 H new ATOM 0 HB3 ALA A 18 10.823 -3.155 -1.573 1.00 0.00 H new ATOM 273 N SER A 19 8.087 -2.147 -2.360 1.00 0.00 N ATOM 274 CA SER A 19 7.446 -1.250 -3.319 1.00 0.00 C ATOM 275 C SER A 19 6.219 -0.554 -2.713 1.00 0.00 C ATOM 276 O SER A 19 6.041 0.654 -2.888 1.00 0.00 O ATOM 277 CB SER A 19 7.062 -2.031 -4.585 1.00 0.00 C ATOM 278 OG SER A 19 8.203 -2.654 -5.169 1.00 0.00 O ATOM 0 H SER A 19 8.192 -3.106 -2.692 1.00 0.00 H new ATOM 0 HA SER A 19 8.159 -0.469 -3.584 1.00 0.00 H new ATOM 0 HB2 SER A 19 6.317 -2.788 -4.338 1.00 0.00 H new ATOM 0 HB3 SER A 19 6.603 -1.356 -5.307 1.00 0.00 H new ATOM 0 HG SER A 19 8.537 -3.354 -4.569 1.00 0.00 H new ATOM 284 N CYS A 20 5.383 -1.306 -1.983 1.00 0.00 N ATOM 285 CA CYS A 20 4.192 -0.731 -1.349 1.00 0.00 C ATOM 286 C CYS A 20 4.514 -0.129 0.021 1.00 0.00 C ATOM 287 O CYS A 20 3.980 0.923 0.370 1.00 0.00 O ATOM 288 CB CYS A 20 3.085 -1.775 -1.191 1.00 0.00 C ATOM 289 SG CYS A 20 2.243 -2.277 -2.732 1.00 0.00 S ATOM 0 H CYS A 20 5.509 -2.305 -1.819 1.00 0.00 H new ATOM 0 HA CYS A 20 3.844 0.063 -2.009 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.513 -2.664 -0.726 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.337 -1.383 -0.501 1.00 0.00 H new ATOM 294 N ASP A 21 5.371 -0.798 0.799 1.00 0.00 N ATOM 295 CA ASP A 21 5.738 -0.304 2.132 1.00 0.00 C ATOM 296 C ASP A 21 6.170 1.169 2.062 1.00 0.00 C ATOM 297 O ASP A 21 5.456 2.057 2.544 1.00 0.00 O ATOM 298 CB ASP A 21 6.862 -1.157 2.739 1.00 0.00 C ATOM 299 CG ASP A 21 7.177 -0.777 4.176 1.00 0.00 C ATOM 300 OD1 ASP A 21 6.421 0.028 4.758 1.00 0.00 O ATOM 301 OD2 ASP A 21 8.170 -1.297 4.727 1.00 0.00 O ATOM 0 H ASP A 21 5.820 -1.674 0.533 1.00 0.00 H new ATOM 0 HA ASP A 21 4.861 -0.381 2.774 1.00 0.00 H new ATOM 0 HB2 ASP A 21 6.576 -2.208 2.700 1.00 0.00 H new ATOM 0 HB3 ASP A 21 7.762 -1.049 2.133 1.00 0.00 H new ATOM 306 N ASP A 22 7.328 1.421 1.431 1.00 0.00 N ATOM 307 CA ASP A 22 7.841 2.788 1.258 1.00 0.00 C ATOM 308 C ASP A 22 6.715 3.689 0.783 1.00 0.00 C ATOM 309 O ASP A 22 6.349 4.673 1.438 1.00 0.00 O ATOM 310 CB ASP A 22 8.981 2.789 0.229 1.00 0.00 C ATOM 311 CG ASP A 22 9.476 4.184 -0.108 1.00 0.00 C ATOM 312 OD1 ASP A 22 8.691 4.976 -0.674 1.00 0.00 O ATOM 313 OD2 ASP A 22 10.643 4.489 0.198 1.00 0.00 O ATOM 0 H ASP A 22 7.925 0.696 1.033 1.00 0.00 H new ATOM 0 HA ASP A 22 8.224 3.157 2.209 1.00 0.00 H new ATOM 0 HB2 ASP A 22 9.812 2.198 0.615 1.00 0.00 H new ATOM 0 HB3 ASP A 22 8.639 2.301 -0.684 1.00 0.00 H new ATOM 318 N HIS A 23 6.156 3.300 -0.354 1.00 0.00 N ATOM 319 CA HIS A 23 5.038 3.994 -0.963 1.00 0.00 C ATOM 320 C HIS A 23 4.008 4.363 0.097 1.00 0.00 C ATOM 321 O HIS A 23 3.673 5.534 0.269 1.00 0.00 O ATOM 322 CB HIS A 23 4.460 3.071 -2.036 1.00 0.00 C ATOM 323 CG HIS A 23 3.181 3.524 -2.653 1.00 0.00 C ATOM 324 ND1 HIS A 23 2.919 4.823 -2.996 1.00 0.00 N ATOM 325 CD2 HIS A 23 2.094 2.816 -3.002 1.00 0.00 C ATOM 326 CE1 HIS A 23 1.706 4.900 -3.517 1.00 0.00 C ATOM 327 NE2 HIS A 23 1.183 3.691 -3.532 1.00 0.00 N ATOM 0 H HIS A 23 6.471 2.486 -0.882 1.00 0.00 H new ATOM 0 HA HIS A 23 5.353 4.930 -1.424 1.00 0.00 H new ATOM 0 HB2 HIS A 23 5.202 2.952 -2.826 1.00 0.00 H new ATOM 0 HB3 HIS A 23 4.302 2.086 -1.596 1.00 0.00 H new ATOM 0 HD2 HIS A 23 1.962 1.750 -2.886 1.00 0.00 H new ATOM 0 HE1 HIS A 23 1.226 5.801 -3.870 1.00 0.00 H new ATOM 0 HE2 HIS A 23 0.256 3.447 -3.880 1.00 0.00 H new ATOM 336 N CYS A 24 3.548 3.361 0.831 1.00 0.00 N ATOM 337 CA CYS A 24 2.591 3.578 1.915 1.00 0.00 C ATOM 338 C CYS A 24 3.131 4.584 2.936 1.00 0.00 C ATOM 339 O CYS A 24 2.506 5.613 3.187 1.00 0.00 O ATOM 340 CB CYS A 24 2.265 2.256 2.611 1.00 0.00 C ATOM 341 SG CYS A 24 1.185 1.150 1.648 1.00 0.00 S ATOM 0 H CYS A 24 3.820 2.387 0.698 1.00 0.00 H new ATOM 0 HA CYS A 24 1.680 3.987 1.478 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.197 1.735 2.830 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.787 2.470 3.567 1.00 0.00 H new ATOM 346 N LYS A 25 4.297 4.280 3.514 1.00 0.00 N ATOM 347 CA LYS A 25 4.928 5.157 4.509 1.00 0.00 C ATOM 348 C LYS A 25 5.078 6.601 4.008 1.00 0.00 C ATOM 349 O LYS A 25 4.826 7.550 4.752 1.00 0.00 O ATOM 350 CB LYS A 25 6.303 4.605 4.917 1.00 0.00 C ATOM 351 CG LYS A 25 6.239 3.302 5.704 1.00 0.00 C ATOM 352 CD LYS A 25 7.631 2.817 6.096 1.00 0.00 C ATOM 353 CE LYS A 25 7.569 1.600 7.009 1.00 0.00 C ATOM 354 NZ LYS A 25 8.921 1.015 7.255 1.00 0.00 N ATOM 0 H LYS A 25 4.825 3.432 3.310 1.00 0.00 H new ATOM 0 HA LYS A 25 4.267 5.176 5.376 1.00 0.00 H new ATOM 0 HB2 LYS A 25 6.900 4.446 4.019 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.821 5.354 5.516 1.00 0.00 H new ATOM 0 HG2 LYS A 25 5.637 3.447 6.601 1.00 0.00 H new ATOM 0 HG3 LYS A 25 5.742 2.538 5.106 1.00 0.00 H new ATOM 0 HD2 LYS A 25 8.196 2.569 5.197 1.00 0.00 H new ATOM 0 HD3 LYS A 25 8.168 3.621 6.598 1.00 0.00 H new ATOM 0 HE2 LYS A 25 7.118 1.883 7.960 1.00 0.00 H new ATOM 0 HE3 LYS A 25 6.923 0.844 6.562 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 8.833 0.189 7.881 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 9.342 0.721 6.351 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 9.531 1.727 7.705 1.00 0.00 H new ATOM 368 N ASN A 26 5.511 6.759 2.758 1.00 0.00 N ATOM 369 CA ASN A 26 5.722 8.087 2.173 1.00 0.00 C ATOM 370 C ASN A 26 4.442 8.722 1.603 1.00 0.00 C ATOM 371 O ASN A 26 4.287 9.940 1.660 1.00 0.00 O ATOM 372 CB ASN A 26 6.817 8.006 1.105 1.00 0.00 C ATOM 373 CG ASN A 26 8.189 7.877 1.699 1.00 0.00 C ATOM 374 OD1 ASN A 26 8.605 8.680 2.531 1.00 0.00 O ATOM 375 ND2 ASN A 26 8.912 6.892 1.246 1.00 0.00 N ATOM 0 H ASN A 26 5.723 5.985 2.129 1.00 0.00 H new ATOM 0 HA ASN A 26 6.038 8.747 2.981 1.00 0.00 H new ATOM 0 HB2 ASN A 26 6.624 7.152 0.455 1.00 0.00 H new ATOM 0 HB3 ASN A 26 6.777 8.898 0.480 1.00 0.00 H new ATOM 0 HD21 ASN A 26 9.866 6.763 1.582 1.00 0.00 H new ATOM 0 HD22 ASN A 26 8.524 6.250 0.555 1.00 0.00 H new ATOM 382 N LYS A 27 3.533 7.917 1.051 1.00 0.00 N ATOM 383 CA LYS A 27 2.287 8.455 0.480 1.00 0.00 C ATOM 384 C LYS A 27 1.184 8.610 1.529 1.00 0.00 C ATOM 385 O LYS A 27 0.640 9.699 1.709 1.00 0.00 O ATOM 386 CB LYS A 27 1.775 7.566 -0.660 1.00 0.00 C ATOM 387 CG LYS A 27 2.657 7.569 -1.895 1.00 0.00 C ATOM 388 CD LYS A 27 2.741 8.952 -2.527 1.00 0.00 C ATOM 389 CE LYS A 27 3.526 8.926 -3.830 1.00 0.00 C ATOM 390 NZ LYS A 27 3.634 10.284 -4.438 1.00 0.00 N ATOM 0 H LYS A 27 3.629 6.904 0.985 1.00 0.00 H new ATOM 0 HA LYS A 27 2.531 9.444 0.093 1.00 0.00 H new ATOM 0 HB2 LYS A 27 1.684 6.543 -0.295 1.00 0.00 H new ATOM 0 HB3 LYS A 27 0.774 7.895 -0.941 1.00 0.00 H new ATOM 0 HG2 LYS A 27 3.658 7.230 -1.628 1.00 0.00 H new ATOM 0 HG3 LYS A 27 2.264 6.860 -2.624 1.00 0.00 H new ATOM 0 HD2 LYS A 27 1.735 9.328 -2.715 1.00 0.00 H new ATOM 0 HD3 LYS A 27 3.215 9.643 -1.830 1.00 0.00 H new ATOM 0 HE2 LYS A 27 4.525 8.530 -3.645 1.00 0.00 H new ATOM 0 HE3 LYS A 27 3.040 8.250 -4.534 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 4.175 10.226 -5.324 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 2.682 10.652 -4.638 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 4.120 10.923 -3.777 1.00 0.00 H new ATOM 404 N ALA A 28 0.852 7.518 2.212 1.00 0.00 N ATOM 405 CA ALA A 28 -0.193 7.535 3.229 1.00 0.00 C ATOM 406 C ALA A 28 0.331 7.012 4.561 1.00 0.00 C ATOM 407 O ALA A 28 0.178 5.837 4.873 1.00 0.00 O ATOM 408 CB ALA A 28 -1.405 6.735 2.762 1.00 0.00 C ATOM 0 H ALA A 28 1.293 6.608 2.078 1.00 0.00 H new ATOM 0 HA ALA A 28 -0.505 8.568 3.381 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -2.175 6.758 3.533 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -1.797 7.172 1.844 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -1.110 5.703 2.575 1.00 0.00 H new ATOM 414 N HIS A 29 0.961 7.930 5.301 1.00 0.00 N ATOM 415 CA HIS A 29 1.575 7.707 6.624 1.00 0.00 C ATOM 416 C HIS A 29 0.881 6.612 7.448 1.00 0.00 C ATOM 417 O HIS A 29 0.200 6.879 8.446 1.00 0.00 O ATOM 418 CB HIS A 29 1.583 9.044 7.390 1.00 0.00 C ATOM 419 CG HIS A 29 2.275 9.017 8.719 1.00 0.00 C ATOM 420 ND1 HIS A 29 1.933 8.157 9.737 1.00 0.00 N ATOM 421 CD2 HIS A 29 3.273 9.787 9.199 1.00 0.00 C ATOM 422 CE1 HIS A 29 2.691 8.401 10.792 1.00 0.00 C ATOM 423 NE2 HIS A 29 3.516 9.388 10.490 1.00 0.00 N ATOM 0 H HIS A 29 1.064 8.894 4.984 1.00 0.00 H new ATOM 0 HA HIS A 29 2.591 7.347 6.463 1.00 0.00 H new ATOM 0 HB2 HIS A 29 2.061 9.799 6.765 1.00 0.00 H new ATOM 0 HB3 HIS A 29 0.552 9.363 7.542 1.00 0.00 H new ATOM 0 HD1 HIS A 29 1.207 7.442 9.686 1.00 0.00 H new ATOM 0 HD2 HIS A 29 3.787 10.573 8.666 1.00 0.00 H new ATOM 0 HE1 HIS A 29 2.644 7.883 11.738 1.00 0.00 H new ATOM 432 N LEU A 30 1.084 5.383 7.017 1.00 0.00 N ATOM 433 CA LEU A 30 0.523 4.203 7.679 1.00 0.00 C ATOM 434 C LEU A 30 1.636 3.288 8.206 1.00 0.00 C ATOM 435 O LEU A 30 2.820 3.618 8.119 1.00 0.00 O ATOM 436 CB LEU A 30 -0.403 3.435 6.724 1.00 0.00 C ATOM 437 CG LEU A 30 -1.879 3.859 6.734 1.00 0.00 C ATOM 438 CD1 LEU A 30 -2.039 5.350 6.493 1.00 0.00 C ATOM 439 CD2 LEU A 30 -2.649 3.073 5.686 1.00 0.00 C ATOM 0 H LEU A 30 1.645 5.165 6.194 1.00 0.00 H new ATOM 0 HA LEU A 30 -0.067 4.542 8.531 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -0.020 3.547 5.710 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -0.348 2.375 6.970 1.00 0.00 H new ATOM 0 HG LEU A 30 -2.283 3.641 7.723 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -3.098 5.609 6.508 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -1.519 5.903 7.275 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -1.615 5.609 5.523 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -3.695 3.378 5.698 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -2.225 3.268 4.701 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -2.579 2.008 5.906 1.00 0.00 H new ATOM 451 N ILE A 31 1.243 2.145 8.769 1.00 0.00 N ATOM 452 CA ILE A 31 2.193 1.189 9.330 1.00 0.00 C ATOM 453 C ILE A 31 2.863 0.317 8.264 1.00 0.00 C ATOM 454 O ILE A 31 4.079 0.131 8.293 1.00 0.00 O ATOM 455 CB ILE A 31 1.527 0.294 10.393 1.00 0.00 C ATOM 456 CG1 ILE A 31 0.341 -0.463 9.803 1.00 0.00 C ATOM 457 CG2 ILE A 31 1.097 1.125 11.594 1.00 0.00 C ATOM 458 CD1 ILE A 31 -0.342 -1.386 10.788 1.00 0.00 C ATOM 0 H ILE A 31 0.267 1.859 8.848 1.00 0.00 H new ATOM 0 HA ILE A 31 2.973 1.787 9.802 1.00 0.00 H new ATOM 0 HB ILE A 31 2.259 -0.441 10.728 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -0.387 0.256 9.427 1.00 0.00 H new ATOM 0 HG13 ILE A 31 0.683 -1.047 8.948 1.00 0.00 H new ATOM 0 HG21 ILE A 31 0.628 0.478 12.335 1.00 0.00 H new ATOM 0 HG22 ILE A 31 1.970 1.608 12.034 1.00 0.00 H new ATOM 0 HG23 ILE A 31 0.384 1.885 11.274 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -1.175 -1.890 10.297 1.00 0.00 H new ATOM 0 HD12 ILE A 31 0.371 -2.129 11.146 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -0.715 -0.806 11.632 1.00 0.00 H new ATOM 470 N SER A 32 2.078 -0.227 7.333 1.00 0.00 N ATOM 471 CA SER A 32 2.639 -1.085 6.284 1.00 0.00 C ATOM 472 C SER A 32 1.681 -1.282 5.099 1.00 0.00 C ATOM 473 O SER A 32 0.491 -0.955 5.175 1.00 0.00 O ATOM 474 CB SER A 32 3.019 -2.447 6.880 1.00 0.00 C ATOM 475 OG SER A 32 1.887 -3.105 7.436 1.00 0.00 O ATOM 0 H SER A 32 1.068 -0.093 7.282 1.00 0.00 H new ATOM 0 HA SER A 32 3.525 -0.582 5.896 1.00 0.00 H new ATOM 0 HB2 SER A 32 3.462 -3.074 6.106 1.00 0.00 H new ATOM 0 HB3 SER A 32 3.777 -2.310 7.651 1.00 0.00 H new ATOM 0 HG SER A 32 2.161 -3.970 7.806 1.00 0.00 H new ATOM 481 N GLY A 33 2.226 -1.830 4.004 1.00 0.00 N ATOM 482 CA GLY A 33 1.444 -2.093 2.794 1.00 0.00 C ATOM 483 C GLY A 33 2.072 -3.194 1.947 1.00 0.00 C ATOM 484 O GLY A 33 3.284 -3.392 2.002 1.00 0.00 O ATOM 0 H GLY A 33 3.207 -2.099 3.934 1.00 0.00 H new ATOM 0 HA2 GLY A 33 0.430 -2.380 3.071 1.00 0.00 H new ATOM 0 HA3 GLY A 33 1.367 -1.179 2.205 1.00 0.00 H new ATOM 488 N THR A 34 1.261 -3.914 1.166 1.00 0.00 N ATOM 489 CA THR A 34 1.782 -5.004 0.321 1.00 0.00 C ATOM 490 C THR A 34 1.293 -4.915 -1.129 1.00 0.00 C ATOM 491 O THR A 34 0.448 -4.080 -1.469 1.00 0.00 O ATOM 492 CB THR A 34 1.405 -6.368 0.912 1.00 0.00 C ATOM 493 OG1 THR A 34 1.843 -7.419 0.061 1.00 0.00 O ATOM 494 CG2 THR A 34 -0.083 -6.532 1.141 1.00 0.00 C ATOM 0 H THR A 34 0.254 -3.768 1.098 1.00 0.00 H new ATOM 0 HA THR A 34 2.866 -4.895 0.306 1.00 0.00 H new ATOM 0 HB THR A 34 1.903 -6.417 1.880 1.00 0.00 H new ATOM 0 HG1 THR A 34 1.596 -8.282 0.454 1.00 0.00 H new ATOM 0 HG21 THR A 34 -0.280 -7.519 1.560 1.00 0.00 H new ATOM 0 HG22 THR A 34 -0.431 -5.767 1.835 1.00 0.00 H new ATOM 0 HG23 THR A 34 -0.611 -6.429 0.193 1.00 0.00 H new ATOM 502 N CYS A 35 1.837 -5.795 -1.979 1.00 0.00 N ATOM 503 CA CYS A 35 1.476 -5.837 -3.398 1.00 0.00 C ATOM 504 C CYS A 35 0.194 -6.632 -3.643 1.00 0.00 C ATOM 505 O CYS A 35 0.128 -7.831 -3.358 1.00 0.00 O ATOM 506 CB CYS A 35 2.592 -6.476 -4.238 1.00 0.00 C ATOM 507 SG CYS A 35 4.176 -5.579 -4.248 1.00 0.00 S ATOM 0 H CYS A 35 2.532 -6.490 -1.705 1.00 0.00 H new ATOM 0 HA CYS A 35 1.323 -4.800 -3.697 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.769 -7.486 -3.868 1.00 0.00 H new ATOM 0 HB3 CYS A 35 2.241 -6.570 -5.266 1.00 0.00 H new ATOM 512 N HIS A 36 -0.803 -5.971 -4.214 1.00 0.00 N ATOM 513 CA HIS A 36 -2.058 -6.629 -4.553 1.00 0.00 C ATOM 514 C HIS A 36 -2.156 -6.779 -6.076 1.00 0.00 C ATOM 515 O HIS A 36 -1.128 -6.871 -6.750 1.00 0.00 O ATOM 516 CB HIS A 36 -3.235 -5.855 -3.951 1.00 0.00 C ATOM 517 CG HIS A 36 -3.292 -5.978 -2.460 1.00 0.00 C ATOM 518 ND1 HIS A 36 -3.642 -7.147 -1.818 1.00 0.00 N ATOM 519 CD2 HIS A 36 -2.992 -5.094 -1.484 1.00 0.00 C ATOM 520 CE1 HIS A 36 -3.556 -6.975 -0.511 1.00 0.00 C ATOM 521 NE2 HIS A 36 -3.164 -5.737 -0.282 1.00 0.00 N ATOM 0 H HIS A 36 -0.768 -4.980 -4.452 1.00 0.00 H new ATOM 0 HA HIS A 36 -2.092 -7.631 -4.124 1.00 0.00 H new ATOM 0 HB2 HIS A 36 -3.153 -4.803 -4.224 1.00 0.00 H new ATOM 0 HB3 HIS A 36 -4.167 -6.224 -4.380 1.00 0.00 H new ATOM 0 HD2 HIS A 36 -2.675 -4.071 -1.623 1.00 0.00 H new ATOM 0 HE1 HIS A 36 -3.770 -7.720 0.241 1.00 0.00 H new ATOM 0 HE2 HIS A 36 -3.013 -5.324 0.638 1.00 0.00 H new ATOM 530 N ASN A 37 -3.367 -6.821 -6.618 1.00 0.00 N ATOM 531 CA ASN A 37 -3.558 -6.976 -8.063 1.00 0.00 C ATOM 532 C ASN A 37 -2.957 -5.798 -8.840 1.00 0.00 C ATOM 533 O ASN A 37 -3.675 -4.904 -9.293 1.00 0.00 O ATOM 534 CB ASN A 37 -5.046 -7.134 -8.400 1.00 0.00 C ATOM 535 CG ASN A 37 -5.667 -8.341 -7.724 1.00 0.00 C ATOM 536 OD1 ASN A 37 -5.197 -9.461 -7.882 1.00 0.00 O ATOM 537 ND2 ASN A 37 -6.737 -8.120 -6.976 1.00 0.00 N ATOM 0 H ASN A 37 -4.233 -6.750 -6.084 1.00 0.00 H new ATOM 0 HA ASN A 37 -3.032 -7.881 -8.368 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -5.582 -6.235 -8.096 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -5.163 -7.225 -9.480 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -7.200 -8.898 -6.506 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -7.098 -7.172 -6.869 1.00 0.00 H new ATOM 544 N TRP A 38 -1.627 -5.804 -8.966 1.00 0.00 N ATOM 545 CA TRP A 38 -0.900 -4.741 -9.667 1.00 0.00 C ATOM 546 C TRP A 38 -1.160 -3.382 -9.011 1.00 0.00 C ATOM 547 O TRP A 38 -1.126 -2.345 -9.673 1.00 0.00 O ATOM 548 CB TRP A 38 -1.301 -4.686 -11.151 1.00 0.00 C ATOM 549 CG TRP A 38 -0.733 -5.781 -12.017 1.00 0.00 C ATOM 550 CD1 TRP A 38 -0.056 -5.601 -13.190 1.00 0.00 C ATOM 551 CD2 TRP A 38 -0.806 -7.205 -11.818 1.00 0.00 C ATOM 552 NE1 TRP A 38 0.311 -6.812 -13.720 1.00 0.00 N ATOM 553 CE2 TRP A 38 -0.136 -7.810 -12.901 1.00 0.00 C ATOM 554 CE3 TRP A 38 -1.361 -8.031 -10.834 1.00 0.00 C ATOM 555 CZ2 TRP A 38 -0.009 -9.189 -13.025 1.00 0.00 C ATOM 556 CZ3 TRP A 38 -1.233 -9.399 -10.960 1.00 0.00 C ATOM 557 CH2 TRP A 38 -0.561 -9.966 -12.048 1.00 0.00 C ATOM 0 H TRP A 38 -1.028 -6.539 -8.589 1.00 0.00 H new ATOM 0 HA TRP A 38 0.164 -4.969 -9.600 1.00 0.00 H new ATOM 0 HB2 TRP A 38 -2.388 -4.721 -11.217 1.00 0.00 H new ATOM 0 HB3 TRP A 38 -0.988 -3.725 -11.559 1.00 0.00 H new ATOM 0 HD1 TRP A 38 0.160 -4.642 -13.637 1.00 0.00 H new ATOM 0 HE1 TRP A 38 0.833 -6.946 -14.586 1.00 0.00 H new ATOM 0 HE3 TRP A 38 -1.881 -7.604 -9.989 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 0.508 -9.630 -13.865 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 -1.659 -10.043 -10.205 1.00 0.00 H new ATOM 0 HH2 TRP A 38 -0.477 -11.041 -12.116 1.00 0.00 H new ATOM 568 N LYS A 39 -1.440 -3.398 -7.708 1.00 0.00 N ATOM 569 CA LYS A 39 -1.732 -2.171 -6.973 1.00 0.00 C ATOM 570 C LYS A 39 -1.119 -2.186 -5.566 1.00 0.00 C ATOM 571 O LYS A 39 -0.588 -3.207 -5.114 1.00 0.00 O ATOM 572 CB LYS A 39 -3.248 -1.995 -6.880 1.00 0.00 C ATOM 573 CG LYS A 39 -3.936 -1.824 -8.223 1.00 0.00 C ATOM 574 CD LYS A 39 -5.440 -1.684 -8.049 1.00 0.00 C ATOM 575 CE LYS A 39 -6.152 -1.480 -9.376 1.00 0.00 C ATOM 576 NZ LYS A 39 -7.622 -1.294 -9.186 1.00 0.00 N ATOM 0 H LYS A 39 -1.470 -4.246 -7.142 1.00 0.00 H new ATOM 0 HA LYS A 39 -1.286 -1.335 -7.512 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -3.673 -2.862 -6.374 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -3.465 -1.125 -6.260 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -3.541 -0.943 -8.729 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -3.718 -2.682 -8.860 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -5.833 -2.576 -7.561 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -5.652 -0.841 -7.391 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -5.737 -0.609 -9.883 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -5.973 -2.340 -10.022 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -8.077 -1.157 -10.111 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -8.022 -2.136 -8.724 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -7.792 -0.459 -8.590 1.00 0.00 H new ATOM 590 N CYS A 40 -1.211 -1.051 -4.868 1.00 0.00 N ATOM 591 CA CYS A 40 -0.685 -0.933 -3.511 1.00 0.00 C ATOM 592 C CYS A 40 -1.766 -0.540 -2.517 1.00 0.00 C ATOM 593 O CYS A 40 -2.317 0.562 -2.577 1.00 0.00 O ATOM 594 CB CYS A 40 0.449 0.085 -3.441 1.00 0.00 C ATOM 595 SG CYS A 40 2.094 -0.584 -3.841 1.00 0.00 S ATOM 0 H CYS A 40 -1.647 -0.200 -5.224 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.303 -1.918 -3.243 1.00 0.00 H new ATOM 0 HB2 CYS A 40 0.228 0.903 -4.126 1.00 0.00 H new ATOM 0 HB3 CYS A 40 0.478 0.509 -2.437 1.00 0.00 H new ATOM 600 N PHE A 41 -2.037 -1.440 -1.582 1.00 0.00 N ATOM 601 CA PHE A 41 -3.025 -1.194 -0.541 1.00 0.00 C ATOM 602 C PHE A 41 -2.322 -1.043 0.800 1.00 0.00 C ATOM 603 O PHE A 41 -1.475 -1.863 1.162 1.00 0.00 O ATOM 604 CB PHE A 41 -4.053 -2.326 -0.473 1.00 0.00 C ATOM 605 CG PHE A 41 -4.872 -2.498 -1.724 1.00 0.00 C ATOM 606 CD1 PHE A 41 -4.269 -2.654 -2.964 1.00 0.00 C ATOM 607 CD2 PHE A 41 -6.255 -2.509 -1.653 1.00 0.00 C ATOM 608 CE1 PHE A 41 -5.033 -2.818 -4.105 1.00 0.00 C ATOM 609 CE2 PHE A 41 -7.021 -2.671 -2.792 1.00 0.00 C ATOM 610 CZ PHE A 41 -6.410 -2.826 -4.018 1.00 0.00 C ATOM 0 H PHE A 41 -1.584 -2.352 -1.523 1.00 0.00 H new ATOM 0 HA PHE A 41 -3.558 -0.274 -0.781 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -3.533 -3.261 -0.262 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -4.726 -2.140 0.364 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -3.192 -2.647 -3.039 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -6.741 -2.390 -0.696 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -4.552 -2.940 -5.064 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -8.099 -2.676 -2.721 1.00 0.00 H new ATOM 0 HZ PHE A 41 -7.008 -2.953 -4.908 1.00 0.00 H new ATOM 620 N CYS A 42 -2.658 0.015 1.522 1.00 0.00 N ATOM 621 CA CYS A 42 -2.039 0.286 2.806 1.00 0.00 C ATOM 622 C CYS A 42 -3.028 0.014 3.940 1.00 0.00 C ATOM 623 O CYS A 42 -4.236 0.198 3.775 1.00 0.00 O ATOM 624 CB CYS A 42 -1.576 1.742 2.837 1.00 0.00 C ATOM 625 SG CYS A 42 -0.522 2.229 1.425 1.00 0.00 S ATOM 0 H CYS A 42 -3.358 0.700 1.238 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.179 -0.370 2.943 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -2.453 2.389 2.860 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -1.027 1.916 3.762 1.00 0.00 H new ATOM 630 N THR A 43 -2.512 -0.443 5.080 1.00 0.00 N ATOM 631 CA THR A 43 -3.351 -0.765 6.226 1.00 0.00 C ATOM 632 C THR A 43 -3.207 0.266 7.339 1.00 0.00 C ATOM 633 O THR A 43 -2.099 0.701 7.669 1.00 0.00 O ATOM 634 CB THR A 43 -2.988 -2.151 6.761 1.00 0.00 C ATOM 635 OG1 THR A 43 -1.598 -2.240 7.022 1.00 0.00 O ATOM 636 CG2 THR A 43 -3.351 -3.280 5.821 1.00 0.00 C ATOM 0 H THR A 43 -1.515 -0.598 5.232 1.00 0.00 H new ATOM 0 HA THR A 43 -4.388 -0.755 5.891 1.00 0.00 H new ATOM 0 HB THR A 43 -3.572 -2.264 7.674 1.00 0.00 H new ATOM 0 HG1 THR A 43 -1.386 -3.133 7.365 1.00 0.00 H new ATOM 0 HG21 THR A 43 -3.064 -4.232 6.268 1.00 0.00 H new ATOM 0 HG22 THR A 43 -4.426 -3.273 5.642 1.00 0.00 H new ATOM 0 HG23 THR A 43 -2.825 -3.150 4.875 1.00 0.00 H new ATOM 644 N GLN A 44 -4.346 0.652 7.912 1.00 0.00 N ATOM 645 CA GLN A 44 -4.376 1.632 8.990 1.00 0.00 C ATOM 646 C GLN A 44 -5.200 1.119 10.173 1.00 0.00 C ATOM 647 O GLN A 44 -6.164 0.363 9.997 1.00 0.00 O ATOM 648 CB GLN A 44 -4.946 2.958 8.473 1.00 0.00 C ATOM 649 CG GLN A 44 -4.925 4.083 9.501 1.00 0.00 C ATOM 650 CD GLN A 44 -5.418 5.404 8.936 1.00 0.00 C ATOM 651 OE1 GLN A 44 -6.573 5.530 8.537 1.00 0.00 O ATOM 652 NE2 GLN A 44 -4.539 6.397 8.886 1.00 0.00 N ATOM 0 H GLN A 44 -5.264 0.297 7.644 1.00 0.00 H new ATOM 0 HA GLN A 44 -3.356 1.796 9.338 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -4.377 3.269 7.597 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -5.973 2.797 8.146 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -5.545 3.803 10.353 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -3.909 4.209 9.875 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -3.588 6.254 9.227 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -4.814 7.303 8.507 1.00 0.00 H new ATOM 661 N ASN A 45 -4.807 1.534 11.375 1.00 0.00 N ATOM 662 CA ASN A 45 -5.486 1.131 12.603 1.00 0.00 C ATOM 663 C ASN A 45 -6.909 1.697 12.662 1.00 0.00 C ATOM 664 O ASN A 45 -7.100 2.914 12.625 1.00 0.00 O ATOM 665 CB ASN A 45 -4.684 1.608 13.820 1.00 0.00 C ATOM 666 CG ASN A 45 -3.266 1.066 13.840 1.00 0.00 C ATOM 667 OD1 ASN A 45 -3.052 -0.142 13.832 1.00 0.00 O ATOM 668 ND2 ASN A 45 -2.287 1.959 13.867 1.00 0.00 N ATOM 0 H ASN A 45 -4.013 2.156 11.525 1.00 0.00 H new ATOM 0 HA ASN A 45 -5.554 0.043 12.613 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -4.652 2.698 13.824 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -5.198 1.301 14.731 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -1.315 1.650 13.882 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -2.506 2.955 13.873 1.00 0.00 H new ATOM 675 N CYS A 46 -7.901 0.808 12.758 1.00 0.00 N ATOM 676 CA CYS A 46 -9.307 1.219 12.829 1.00 0.00 C ATOM 677 C CYS A 46 -10.141 0.201 13.611 1.00 0.00 C ATOM 678 O CYS A 46 -9.955 -1.018 13.395 1.00 0.00 O ATOM 679 CB CYS A 46 -9.891 1.403 11.424 1.00 0.00 C ATOM 680 SG CYS A 46 -9.884 -0.108 10.408 1.00 0.00 S ATOM 681 OXT CYS A 46 -10.973 0.633 14.433 1.00 0.00 O ATOM 0 H CYS A 46 -7.757 -0.201 12.788 1.00 0.00 H new ATOM 0 HA CYS A 46 -9.345 2.173 13.354 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -10.916 1.762 11.513 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -9.325 2.178 10.906 1.00 0.00 H new