USER MOD reduce.3.24.130724 H: found=0, std=0, add=323, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 323 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 2 GLN : amide:sc= -0.128 K(o=1.2,f=-12!) USER MOD Set 1.2: A 18 LYS NZ :NH3+ 149:sc= 1.29 (180deg=0) USER MOD Single : A 1 ASP N :NH3+ 157:sc= -0.557! (180deg=-0.793!) USER MOD Single : A 4 SER OG : rot 180:sc= 0.0429 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot -81:sc= 0.147 USER MOD Single : A 14 ASN : amide:sc= 0.588 K(o=0.59,f=-0.12) USER MOD Single : A 17 LYS NZ :NH3+ -154:sc= 1.27 (180deg=-0.275) USER MOD Single : A 20 GLN : amide:sc= 0.664 K(o=0.66,f=-4.3!) USER MOD Single : A 26 SER OG : rot 180:sc= 0.168 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 GLN : amide:sc= 0.831 K(o=0.83,f=-0.05) USER MOD Single : A 30 SER OG : rot 180:sc= -0.0102 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0.134 USER MOD Single : A 35 TYR OH : rot 91:sc= 0.572 USER MOD Single : A 36 THR OG1 : rot 51:sc= 0.112 USER MOD Single : A 40 LYS NZ :NH3+ 140:sc= 0.279 (180deg=0) USER MOD Single : A 42 GLN : amide:sc= -0.109 X(o=-0.11,f=-0.11) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0.0548 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -10.271 -10.441 -5.038 1.00 0.00 N ATOM 2 CA ASP A 1 -9.401 -10.225 -6.224 1.00 0.00 C ATOM 3 C ASP A 1 -9.019 -8.756 -6.353 1.00 0.00 C ATOM 4 O ASP A 1 -8.267 -8.379 -7.250 1.00 0.00 O ATOM 5 CB ASP A 1 -10.093 -10.690 -7.511 1.00 0.00 C ATOM 6 CG ASP A 1 -11.591 -10.477 -7.488 1.00 0.00 C ATOM 7 OD1 ASP A 1 -12.033 -9.319 -7.375 1.00 0.00 O ATOM 8 OD2 ASP A 1 -12.332 -11.479 -7.564 1.00 0.00 O ATOM 0 H1 ASP A 1 -10.826 -11.311 -5.168 1.00 0.00 H new ATOM 0 H2 ASP A 1 -9.681 -10.531 -4.186 1.00 0.00 H new ATOM 0 H3 ASP A 1 -10.916 -9.632 -4.928 1.00 0.00 H new ATOM 0 HA ASP A 1 -8.498 -10.818 -6.079 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -9.668 -10.153 -8.359 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -9.885 -11.748 -7.667 1.00 0.00 H new ATOM 15 N GLN A 2 -9.523 -7.930 -5.446 1.00 0.00 N ATOM 16 CA GLN A 2 -9.212 -6.509 -5.456 1.00 0.00 C ATOM 17 C GLN A 2 -8.093 -6.211 -4.461 1.00 0.00 C ATOM 18 O GLN A 2 -7.944 -5.085 -3.982 1.00 0.00 O ATOM 19 CB GLN A 2 -10.460 -5.696 -5.116 1.00 0.00 C ATOM 20 CG GLN A 2 -10.643 -4.475 -5.999 1.00 0.00 C ATOM 21 CD GLN A 2 -10.776 -3.195 -5.198 1.00 0.00 C ATOM 22 OE1 GLN A 2 -11.750 -2.460 -5.336 1.00 0.00 O ATOM 23 NE2 GLN A 2 -9.797 -2.922 -4.346 1.00 0.00 N ATOM 0 H GLN A 2 -10.149 -8.220 -4.695 1.00 0.00 H new ATOM 0 HA GLN A 2 -8.875 -6.227 -6.453 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -11.338 -6.336 -5.207 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -10.405 -5.377 -4.075 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -9.793 -4.390 -6.676 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -11.531 -4.607 -6.617 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -9.004 -3.558 -4.260 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -9.837 -2.076 -3.777 1.00 0.00 H new ATOM 32 N GLU A 3 -7.309 -7.237 -4.162 1.00 0.00 N ATOM 33 CA GLU A 3 -6.220 -7.140 -3.198 1.00 0.00 C ATOM 34 C GLU A 3 -4.904 -6.886 -3.923 1.00 0.00 C ATOM 35 O GLU A 3 -3.834 -6.823 -3.313 1.00 0.00 O ATOM 36 CB GLU A 3 -6.132 -8.429 -2.373 1.00 0.00 C ATOM 37 CG GLU A 3 -7.444 -8.812 -1.697 1.00 0.00 C ATOM 38 CD GLU A 3 -8.444 -9.447 -2.649 1.00 0.00 C ATOM 39 OE1 GLU A 3 -8.045 -10.290 -3.476 1.00 0.00 O ATOM 40 OE2 GLU A 3 -9.635 -9.083 -2.595 1.00 0.00 O ATOM 0 H GLU A 3 -7.409 -8.162 -4.581 1.00 0.00 H new ATOM 0 HA GLU A 3 -6.416 -6.306 -2.524 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -5.816 -9.245 -3.023 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -5.361 -8.311 -1.611 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -7.237 -9.506 -0.882 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -7.890 -7.922 -1.252 1.00 0.00 H new ATOM 47 N SER A 4 -5.003 -6.744 -5.232 1.00 0.00 N ATOM 48 CA SER A 4 -3.846 -6.513 -6.078 1.00 0.00 C ATOM 49 C SER A 4 -3.547 -5.023 -6.214 1.00 0.00 C ATOM 50 O SER A 4 -4.370 -4.251 -6.709 1.00 0.00 O ATOM 51 CB SER A 4 -4.092 -7.131 -7.455 1.00 0.00 C ATOM 52 OG SER A 4 -5.269 -7.929 -7.444 1.00 0.00 O ATOM 0 H SER A 4 -5.887 -6.785 -5.739 1.00 0.00 H new ATOM 0 HA SER A 4 -2.979 -6.984 -5.615 1.00 0.00 H new ATOM 0 HB2 SER A 4 -4.188 -6.342 -8.201 1.00 0.00 H new ATOM 0 HB3 SER A 4 -3.236 -7.741 -7.744 1.00 0.00 H new ATOM 0 HG SER A 4 -5.411 -8.315 -8.334 1.00 0.00 H new ATOM 58 N CYS A 5 -2.371 -4.624 -5.757 1.00 0.00 N ATOM 59 CA CYS A 5 -1.915 -3.251 -5.907 1.00 0.00 C ATOM 60 C CYS A 5 -1.251 -3.081 -7.265 1.00 0.00 C ATOM 61 O CYS A 5 -0.589 -3.995 -7.748 1.00 0.00 O ATOM 62 CB CYS A 5 -0.928 -2.880 -4.796 1.00 0.00 C ATOM 63 SG CYS A 5 -0.880 -1.099 -4.407 1.00 0.00 S ATOM 0 H CYS A 5 -1.711 -5.235 -5.276 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.777 -2.588 -5.835 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -1.190 -3.431 -3.893 1.00 0.00 H new ATOM 0 HB3 CYS A 5 0.071 -3.204 -5.089 1.00 0.00 H new ATOM 68 N LYS A 6 -1.446 -1.929 -7.883 1.00 0.00 N ATOM 69 CA LYS A 6 -0.830 -1.650 -9.175 1.00 0.00 C ATOM 70 C LYS A 6 -0.093 -0.316 -9.126 1.00 0.00 C ATOM 71 O LYS A 6 1.086 -0.258 -8.772 1.00 0.00 O ATOM 72 CB LYS A 6 -1.883 -1.644 -10.296 1.00 0.00 C ATOM 73 CG LYS A 6 -3.319 -1.739 -9.799 1.00 0.00 C ATOM 74 CD LYS A 6 -4.315 -1.581 -10.938 1.00 0.00 C ATOM 75 CE LYS A 6 -5.635 -1.002 -10.450 1.00 0.00 C ATOM 76 NZ LYS A 6 -6.407 -0.363 -11.550 1.00 0.00 N ATOM 0 H LYS A 6 -2.023 -1.172 -7.515 1.00 0.00 H new ATOM 0 HA LYS A 6 -0.112 -2.441 -9.393 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -1.771 -0.730 -10.880 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -1.687 -2.479 -10.969 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -3.473 -2.701 -9.310 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -3.497 -0.968 -9.049 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -3.893 -0.931 -11.704 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -4.492 -2.550 -11.405 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -6.234 -1.794 -10.000 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -5.441 -0.267 -9.669 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -7.298 0.018 -11.173 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -5.848 0.410 -11.963 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -6.615 -1.070 -12.284 1.00 0.00 H new ATOM 90 N GLY A 7 -0.793 0.759 -9.453 1.00 0.00 N ATOM 91 CA GLY A 7 -0.192 2.072 -9.410 1.00 0.00 C ATOM 92 C GLY A 7 -1.013 3.034 -8.583 1.00 0.00 C ATOM 93 O GLY A 7 -1.287 4.152 -9.009 1.00 0.00 O ATOM 0 H GLY A 7 -1.769 0.744 -9.748 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.813 1.999 -8.993 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -0.089 2.459 -10.424 1.00 0.00 H new ATOM 97 N ARG A 8 -1.423 2.596 -7.398 1.00 0.00 N ATOM 98 CA ARG A 8 -2.216 3.445 -6.515 1.00 0.00 C ATOM 99 C ARG A 8 -1.354 3.976 -5.376 1.00 0.00 C ATOM 100 O ARG A 8 -1.852 4.592 -4.437 1.00 0.00 O ATOM 101 CB ARG A 8 -3.434 2.691 -5.964 1.00 0.00 C ATOM 102 CG ARG A 8 -3.099 1.418 -5.209 1.00 0.00 C ATOM 103 CD ARG A 8 -3.066 1.652 -3.706 1.00 0.00 C ATOM 104 NE ARG A 8 -4.396 1.864 -3.133 1.00 0.00 N ATOM 105 CZ ARG A 8 -4.949 3.063 -2.920 1.00 0.00 C ATOM 106 NH1 ARG A 8 -4.298 4.175 -3.237 1.00 0.00 N ATOM 107 NH2 ARG A 8 -6.148 3.147 -2.366 1.00 0.00 N ATOM 0 H ARG A 8 -1.222 1.667 -7.028 1.00 0.00 H new ATOM 0 HA ARG A 8 -2.583 4.289 -7.099 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -3.988 3.356 -5.301 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -4.097 2.443 -6.793 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -3.837 0.651 -5.442 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -2.132 1.041 -5.541 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -2.599 0.795 -3.220 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -2.441 2.519 -3.492 1.00 0.00 H new ATOM 0 HE ARG A 8 -4.939 1.039 -2.878 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -3.366 4.121 -3.648 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -4.730 5.084 -3.070 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -6.649 2.298 -2.102 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -6.571 4.060 -2.203 1.00 0.00 H new ATOM 121 N CYS A 9 -0.058 3.736 -5.470 1.00 0.00 N ATOM 122 CA CYS A 9 0.885 4.232 -4.478 1.00 0.00 C ATOM 123 C CYS A 9 1.281 5.664 -4.808 1.00 0.00 C ATOM 124 O CYS A 9 1.825 6.384 -3.976 1.00 0.00 O ATOM 125 CB CYS A 9 2.123 3.338 -4.440 1.00 0.00 C ATOM 126 SG CYS A 9 2.141 2.062 -5.744 1.00 0.00 S ATOM 0 H CYS A 9 0.368 3.199 -6.225 1.00 0.00 H new ATOM 0 HA CYS A 9 0.410 4.215 -3.497 1.00 0.00 H new ATOM 0 HB2 CYS A 9 3.013 3.959 -4.539 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.180 2.852 -3.466 1.00 0.00 H new ATOM 131 N THR A 10 0.978 6.071 -6.033 1.00 0.00 N ATOM 132 CA THR A 10 1.322 7.396 -6.518 1.00 0.00 C ATOM 133 C THR A 10 0.309 8.437 -6.045 1.00 0.00 C ATOM 134 O THR A 10 0.525 9.641 -6.190 1.00 0.00 O ATOM 135 CB THR A 10 1.380 7.386 -8.052 1.00 0.00 C ATOM 136 OG1 THR A 10 0.622 6.275 -8.552 1.00 0.00 O ATOM 137 CG2 THR A 10 2.817 7.268 -8.531 1.00 0.00 C ATOM 0 H THR A 10 0.488 5.492 -6.715 1.00 0.00 H new ATOM 0 HA THR A 10 2.298 7.665 -6.115 1.00 0.00 H new ATOM 0 HB THR A 10 0.960 8.321 -8.423 1.00 0.00 H new ATOM 0 HG1 THR A 10 1.164 5.460 -8.501 1.00 0.00 H new ATOM 0 HG21 THR A 10 2.838 7.263 -9.621 1.00 0.00 H new ATOM 0 HG22 THR A 10 3.395 8.115 -8.161 1.00 0.00 H new ATOM 0 HG23 THR A 10 3.251 6.341 -8.155 1.00 0.00 H new ATOM 145 N GLU A 11 -0.793 7.964 -5.475 1.00 0.00 N ATOM 146 CA GLU A 11 -1.823 8.849 -4.951 1.00 0.00 C ATOM 147 C GLU A 11 -1.725 8.944 -3.431 1.00 0.00 C ATOM 148 O GLU A 11 -2.421 9.742 -2.798 1.00 0.00 O ATOM 149 CB GLU A 11 -3.216 8.368 -5.382 1.00 0.00 C ATOM 150 CG GLU A 11 -3.735 7.174 -4.598 1.00 0.00 C ATOM 151 CD GLU A 11 -5.229 7.248 -4.327 1.00 0.00 C ATOM 152 OE1 GLU A 11 -5.893 8.169 -4.853 1.00 0.00 O ATOM 153 OE2 GLU A 11 -5.746 6.380 -3.591 1.00 0.00 O ATOM 0 H GLU A 11 -0.995 6.970 -5.364 1.00 0.00 H new ATOM 0 HA GLU A 11 -1.666 9.846 -5.363 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -3.921 9.192 -5.276 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -3.187 8.108 -6.440 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -3.516 6.260 -5.150 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -3.202 7.109 -3.650 1.00 0.00 H new ATOM 160 N GLY A 12 -0.839 8.142 -2.859 1.00 0.00 N ATOM 161 CA GLY A 12 -0.678 8.116 -1.422 1.00 0.00 C ATOM 162 C GLY A 12 -1.756 7.299 -0.738 1.00 0.00 C ATOM 163 O GLY A 12 -2.605 6.693 -1.400 1.00 0.00 O ATOM 0 H GLY A 12 -0.226 7.506 -3.369 1.00 0.00 H new ATOM 0 HA2 GLY A 12 0.300 7.702 -1.175 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -0.699 9.136 -1.038 1.00 0.00 H new ATOM 167 N PHE A 13 -1.714 7.263 0.584 1.00 0.00 N ATOM 168 CA PHE A 13 -2.717 6.551 1.353 1.00 0.00 C ATOM 169 C PHE A 13 -4.044 7.290 1.324 1.00 0.00 C ATOM 170 O PHE A 13 -4.192 8.355 1.929 1.00 0.00 O ATOM 171 CB PHE A 13 -2.270 6.366 2.805 1.00 0.00 C ATOM 172 CG PHE A 13 -2.920 5.191 3.486 1.00 0.00 C ATOM 173 CD1 PHE A 13 -4.285 5.180 3.725 1.00 0.00 C ATOM 174 CD2 PHE A 13 -2.166 4.102 3.883 1.00 0.00 C ATOM 175 CE1 PHE A 13 -4.886 4.104 4.345 1.00 0.00 C ATOM 176 CE2 PHE A 13 -2.760 3.019 4.502 1.00 0.00 C ATOM 177 CZ PHE A 13 -4.122 3.021 4.736 1.00 0.00 C ATOM 0 H PHE A 13 -0.995 7.719 1.146 1.00 0.00 H new ATOM 0 HA PHE A 13 -2.843 5.570 0.895 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -1.188 6.238 2.831 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -2.497 7.273 3.366 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -4.886 6.025 3.422 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -1.100 4.098 3.707 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -5.951 4.108 4.524 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -2.161 2.172 4.803 1.00 0.00 H new ATOM 0 HZ PHE A 13 -4.588 2.178 5.224 1.00 0.00 H new ATOM 187 N ASN A 14 -4.999 6.730 0.610 1.00 0.00 N ATOM 188 CA ASN A 14 -6.346 7.230 0.630 1.00 0.00 C ATOM 189 C ASN A 14 -7.186 6.388 1.567 1.00 0.00 C ATOM 190 O ASN A 14 -7.553 5.259 1.235 1.00 0.00 O ATOM 191 CB ASN A 14 -6.940 7.184 -0.763 1.00 0.00 C ATOM 192 CG ASN A 14 -7.684 8.446 -1.107 1.00 0.00 C ATOM 193 OD1 ASN A 14 -7.129 9.547 -1.092 1.00 0.00 O ATOM 194 ND2 ASN A 14 -8.950 8.291 -1.412 1.00 0.00 N ATOM 0 H ASN A 14 -4.858 5.921 0.005 1.00 0.00 H new ATOM 0 HA ASN A 14 -6.336 8.263 0.978 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -6.144 7.024 -1.490 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -7.617 6.333 -0.839 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -9.520 9.102 -1.651 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -9.365 7.359 -1.411 1.00 0.00 H new ATOM 201 N VAL A 15 -7.497 6.932 2.731 1.00 0.00 N ATOM 202 CA VAL A 15 -8.287 6.213 3.729 1.00 0.00 C ATOM 203 C VAL A 15 -9.770 6.256 3.358 1.00 0.00 C ATOM 204 O VAL A 15 -10.643 6.459 4.204 1.00 0.00 O ATOM 205 CB VAL A 15 -8.086 6.778 5.156 1.00 0.00 C ATOM 206 CG1 VAL A 15 -8.076 5.651 6.178 1.00 0.00 C ATOM 207 CG2 VAL A 15 -6.799 7.589 5.253 1.00 0.00 C ATOM 0 H VAL A 15 -7.216 7.871 3.013 1.00 0.00 H new ATOM 0 HA VAL A 15 -7.938 5.181 3.733 1.00 0.00 H new ATOM 0 HB VAL A 15 -8.922 7.443 5.372 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -7.934 6.066 7.176 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -9.025 5.116 6.139 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -7.262 4.962 5.952 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -6.686 7.972 6.267 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -5.949 6.952 5.009 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -6.841 8.423 4.552 1.00 0.00 H new ATOM 217 N ASP A 16 -10.031 6.085 2.073 1.00 0.00 N ATOM 218 CA ASP A 16 -11.384 6.061 1.540 1.00 0.00 C ATOM 219 C ASP A 16 -11.590 4.813 0.686 1.00 0.00 C ATOM 220 O ASP A 16 -12.718 4.365 0.481 1.00 0.00 O ATOM 221 CB ASP A 16 -11.652 7.335 0.718 1.00 0.00 C ATOM 222 CG ASP A 16 -12.062 7.060 -0.723 1.00 0.00 C ATOM 223 OD1 ASP A 16 -11.180 6.747 -1.553 1.00 0.00 O ATOM 224 OD2 ASP A 16 -13.267 7.175 -1.033 1.00 0.00 O ATOM 0 H ASP A 16 -9.307 5.958 1.366 1.00 0.00 H new ATOM 0 HA ASP A 16 -12.092 6.031 2.368 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -12.437 7.913 1.206 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -10.754 7.953 0.719 1.00 0.00 H new ATOM 229 N LYS A 17 -10.489 4.232 0.221 1.00 0.00 N ATOM 230 CA LYS A 17 -10.557 3.118 -0.707 1.00 0.00 C ATOM 231 C LYS A 17 -10.569 1.785 0.023 1.00 0.00 C ATOM 232 O LYS A 17 -10.614 1.731 1.252 1.00 0.00 O ATOM 233 CB LYS A 17 -9.380 3.163 -1.688 1.00 0.00 C ATOM 234 CG LYS A 17 -9.589 4.109 -2.858 1.00 0.00 C ATOM 235 CD LYS A 17 -10.956 3.920 -3.493 1.00 0.00 C ATOM 236 CE LYS A 17 -11.175 4.885 -4.640 1.00 0.00 C ATOM 237 NZ LYS A 17 -11.044 6.305 -4.209 1.00 0.00 N ATOM 0 H LYS A 17 -9.542 4.516 0.473 1.00 0.00 H new ATOM 0 HA LYS A 17 -11.491 3.211 -1.262 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -8.481 3.462 -1.148 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -9.202 2.159 -2.073 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -9.485 5.139 -2.517 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -8.814 3.941 -3.605 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -11.052 2.896 -3.855 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -11.731 4.066 -2.741 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -10.453 4.678 -5.430 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -12.166 4.725 -5.064 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -11.602 6.913 -4.842 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -11.393 6.406 -3.235 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -10.044 6.589 -4.249 1.00 0.00 H new ATOM 251 N LYS A 18 -10.526 0.716 -0.755 1.00 0.00 N ATOM 252 CA LYS A 18 -10.581 -0.635 -0.224 1.00 0.00 C ATOM 253 C LYS A 18 -9.178 -1.121 0.130 1.00 0.00 C ATOM 254 O LYS A 18 -8.843 -1.271 1.302 1.00 0.00 O ATOM 255 CB LYS A 18 -11.239 -1.573 -1.248 1.00 0.00 C ATOM 256 CG LYS A 18 -12.501 -0.994 -1.885 1.00 0.00 C ATOM 257 CD LYS A 18 -12.190 -0.252 -3.179 1.00 0.00 C ATOM 258 CE LYS A 18 -13.458 0.176 -3.905 1.00 0.00 C ATOM 259 NZ LYS A 18 -13.548 -0.415 -5.268 1.00 0.00 N ATOM 0 H LYS A 18 -10.452 0.761 -1.771 1.00 0.00 H new ATOM 0 HA LYS A 18 -11.182 -0.636 0.685 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -10.519 -1.803 -2.033 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -11.488 -2.514 -0.758 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -13.208 -1.798 -2.088 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -12.984 -0.314 -1.183 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -11.584 0.627 -2.957 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -11.596 -0.892 -3.831 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -14.328 -0.124 -3.322 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -13.484 1.263 -3.979 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -14.547 -0.563 -5.517 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -13.111 0.231 -5.956 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -13.049 -1.327 -5.285 1.00 0.00 H new ATOM 273 N CYS A 19 -8.359 -1.355 -0.886 1.00 0.00 N ATOM 274 CA CYS A 19 -6.963 -1.702 -0.667 1.00 0.00 C ATOM 275 C CYS A 19 -6.106 -0.458 -0.858 1.00 0.00 C ATOM 276 O CYS A 19 -6.358 0.347 -1.761 1.00 0.00 O ATOM 277 CB CYS A 19 -6.526 -2.831 -1.615 1.00 0.00 C ATOM 278 SG CYS A 19 -5.351 -2.337 -2.924 1.00 0.00 S ATOM 0 H CYS A 19 -8.636 -1.311 -1.867 1.00 0.00 H new ATOM 0 HA CYS A 19 -6.835 -2.069 0.351 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -6.072 -3.626 -1.023 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -7.414 -3.252 -2.086 1.00 0.00 H new ATOM 283 N GLN A 20 -5.112 -0.286 0.003 1.00 0.00 N ATOM 284 CA GLN A 20 -4.282 0.910 -0.024 1.00 0.00 C ATOM 285 C GLN A 20 -2.807 0.545 -0.111 1.00 0.00 C ATOM 286 O GLN A 20 -2.385 -0.497 0.389 1.00 0.00 O ATOM 287 CB GLN A 20 -4.515 1.776 1.226 1.00 0.00 C ATOM 288 CG GLN A 20 -5.690 1.345 2.094 1.00 0.00 C ATOM 289 CD GLN A 20 -7.027 1.841 1.579 1.00 0.00 C ATOM 290 OE1 GLN A 20 -7.129 2.360 0.467 1.00 0.00 O ATOM 291 NE2 GLN A 20 -8.060 1.674 2.383 1.00 0.00 N ATOM 0 H GLN A 20 -4.861 -0.959 0.728 1.00 0.00 H new ATOM 0 HA GLN A 20 -4.565 1.480 -0.909 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -3.610 1.763 1.833 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -4.673 2.807 0.911 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -5.711 0.257 2.151 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -5.539 1.715 3.108 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -7.930 1.239 3.296 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -8.988 1.980 2.091 1.00 0.00 H new ATOM 300 N CYS A 21 -2.026 1.398 -0.755 1.00 0.00 N ATOM 301 CA CYS A 21 -0.585 1.239 -0.748 1.00 0.00 C ATOM 302 C CYS A 21 0.071 2.579 -0.461 1.00 0.00 C ATOM 303 O CYS A 21 -0.063 3.525 -1.235 1.00 0.00 O ATOM 304 CB CYS A 21 -0.098 0.704 -2.099 1.00 0.00 C ATOM 305 SG CYS A 21 -0.514 -1.044 -2.412 1.00 0.00 S ATOM 0 H CYS A 21 -2.365 2.201 -1.285 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.313 0.524 0.028 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.527 1.315 -2.894 1.00 0.00 H new ATOM 0 HB3 CYS A 21 0.984 0.823 -2.154 1.00 0.00 H new ATOM 310 N ASP A 22 0.770 2.644 0.658 1.00 0.00 N ATOM 311 CA ASP A 22 1.513 3.832 1.049 1.00 0.00 C ATOM 312 C ASP A 22 2.662 3.426 1.957 1.00 0.00 C ATOM 313 O ASP A 22 2.802 2.246 2.285 1.00 0.00 O ATOM 314 CB ASP A 22 0.592 4.824 1.764 1.00 0.00 C ATOM 315 CG ASP A 22 1.201 6.205 1.906 1.00 0.00 C ATOM 316 OD1 ASP A 22 1.092 7.010 0.961 1.00 0.00 O ATOM 317 OD2 ASP A 22 1.792 6.483 2.968 1.00 0.00 O ATOM 0 H ASP A 22 0.840 1.874 1.323 1.00 0.00 H new ATOM 0 HA ASP A 22 1.911 4.319 0.159 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -0.346 4.902 1.214 1.00 0.00 H new ATOM 0 HB3 ASP A 22 0.349 4.437 2.754 1.00 0.00 H new ATOM 322 N GLU A 23 3.469 4.386 2.375 1.00 0.00 N ATOM 323 CA GLU A 23 4.440 4.148 3.426 1.00 0.00 C ATOM 324 C GLU A 23 3.705 3.961 4.761 1.00 0.00 C ATOM 325 O GLU A 23 4.178 3.262 5.659 1.00 0.00 O ATOM 326 CB GLU A 23 5.457 5.297 3.493 1.00 0.00 C ATOM 327 CG GLU A 23 5.129 6.381 4.507 1.00 0.00 C ATOM 328 CD GLU A 23 6.197 6.516 5.573 1.00 0.00 C ATOM 329 OE1 GLU A 23 7.386 6.643 5.217 1.00 0.00 O ATOM 330 OE2 GLU A 23 5.855 6.488 6.772 1.00 0.00 O ATOM 0 H GLU A 23 3.470 5.336 2.003 1.00 0.00 H new ATOM 0 HA GLU A 23 4.999 3.238 3.209 1.00 0.00 H new ATOM 0 HB2 GLU A 23 6.437 4.883 3.730 1.00 0.00 H new ATOM 0 HB3 GLU A 23 5.534 5.754 2.506 1.00 0.00 H new ATOM 0 HG2 GLU A 23 5.012 7.334 3.991 1.00 0.00 H new ATOM 0 HG3 GLU A 23 4.173 6.155 4.980 1.00 0.00 H new ATOM 337 N LEU A 24 2.521 4.572 4.863 1.00 0.00 N ATOM 338 CA LEU A 24 1.678 4.457 6.054 1.00 0.00 C ATOM 339 C LEU A 24 0.853 3.172 6.031 1.00 0.00 C ATOM 340 O LEU A 24 -0.105 3.032 6.795 1.00 0.00 O ATOM 341 CB LEU A 24 0.725 5.653 6.160 1.00 0.00 C ATOM 342 CG LEU A 24 1.381 6.977 6.540 1.00 0.00 C ATOM 343 CD1 LEU A 24 0.342 8.082 6.624 1.00 0.00 C ATOM 344 CD2 LEU A 24 2.131 6.848 7.857 1.00 0.00 C ATOM 0 H LEU A 24 2.123 5.156 4.127 1.00 0.00 H new ATOM 0 HA LEU A 24 2.344 4.437 6.917 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.218 5.779 5.203 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -0.042 5.421 6.899 1.00 0.00 H new ATOM 0 HG LEU A 24 2.099 7.238 5.763 1.00 0.00 H new ATOM 0 HD11 LEU A 24 0.828 9.019 6.896 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -0.148 8.195 5.657 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -0.401 7.826 7.379 1.00 0.00 H new ATOM 0 HD21 LEU A 24 2.591 7.804 8.109 1.00 0.00 H new ATOM 0 HD22 LEU A 24 1.435 6.561 8.645 1.00 0.00 H new ATOM 0 HD23 LEU A 24 2.905 6.087 7.762 1.00 0.00 H new ATOM 356 N CYS A 25 1.219 2.244 5.156 1.00 0.00 N ATOM 357 CA CYS A 25 0.500 0.979 5.037 1.00 0.00 C ATOM 358 C CYS A 25 0.504 0.226 6.369 1.00 0.00 C ATOM 359 O CYS A 25 -0.510 -0.338 6.774 1.00 0.00 O ATOM 360 CB CYS A 25 1.111 0.119 3.920 1.00 0.00 C ATOM 361 SG CYS A 25 1.734 -1.510 4.453 1.00 0.00 S ATOM 0 H CYS A 25 2.009 2.342 4.518 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.536 1.194 4.776 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.359 -0.032 3.146 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.931 0.673 3.463 1.00 0.00 H new ATOM 366 N SER A 26 1.641 0.250 7.053 1.00 0.00 N ATOM 367 CA SER A 26 1.785 -0.420 8.336 1.00 0.00 C ATOM 368 C SER A 26 1.065 0.350 9.440 1.00 0.00 C ATOM 369 O SER A 26 0.651 -0.227 10.445 1.00 0.00 O ATOM 370 CB SER A 26 3.267 -0.548 8.667 1.00 0.00 C ATOM 371 OG SER A 26 4.053 0.045 7.644 1.00 0.00 O ATOM 0 H SER A 26 2.483 0.731 6.736 1.00 0.00 H new ATOM 0 HA SER A 26 1.334 -1.410 8.270 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.476 -0.066 9.622 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.533 -1.599 8.776 1.00 0.00 H new ATOM 0 HG SER A 26 5.003 -0.042 7.869 1.00 0.00 H new ATOM 377 N TYR A 27 0.917 1.657 9.236 1.00 0.00 N ATOM 378 CA TYR A 27 0.281 2.527 10.221 1.00 0.00 C ATOM 379 C TYR A 27 -1.189 2.153 10.398 1.00 0.00 C ATOM 380 O TYR A 27 -1.663 1.978 11.518 1.00 0.00 O ATOM 381 CB TYR A 27 0.415 3.998 9.798 1.00 0.00 C ATOM 382 CG TYR A 27 -0.387 4.964 10.647 1.00 0.00 C ATOM 383 CD1 TYR A 27 -0.022 5.237 11.960 1.00 0.00 C ATOM 384 CD2 TYR A 27 -1.513 5.599 10.135 1.00 0.00 C ATOM 385 CE1 TYR A 27 -0.753 6.119 12.734 1.00 0.00 C ATOM 386 CE2 TYR A 27 -2.247 6.480 10.901 1.00 0.00 C ATOM 387 CZ TYR A 27 -1.866 6.735 12.202 1.00 0.00 C ATOM 388 OH TYR A 27 -2.594 7.613 12.968 1.00 0.00 O ATOM 0 H TYR A 27 1.231 2.138 8.393 1.00 0.00 H new ATOM 0 HA TYR A 27 0.786 2.393 11.178 1.00 0.00 H new ATOM 0 HB2 TYR A 27 1.467 4.282 9.840 1.00 0.00 H new ATOM 0 HB3 TYR A 27 0.099 4.096 8.759 1.00 0.00 H new ATOM 0 HD1 TYR A 27 0.846 4.753 12.382 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -1.818 5.399 9.119 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -0.454 6.325 13.751 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -3.116 6.968 10.484 1.00 0.00 H new ATOM 0 HH TYR A 27 -3.345 7.960 12.443 1.00 0.00 H new ATOM 398 N TYR A 28 -1.900 2.023 9.288 1.00 0.00 N ATOM 399 CA TYR A 28 -3.310 1.648 9.326 1.00 0.00 C ATOM 400 C TYR A 28 -3.469 0.132 9.301 1.00 0.00 C ATOM 401 O TYR A 28 -4.540 -0.394 9.613 1.00 0.00 O ATOM 402 CB TYR A 28 -4.053 2.252 8.135 1.00 0.00 C ATOM 403 CG TYR A 28 -4.356 3.729 8.273 1.00 0.00 C ATOM 404 CD1 TYR A 28 -5.351 4.180 9.128 1.00 0.00 C ATOM 405 CD2 TYR A 28 -3.640 4.673 7.547 1.00 0.00 C ATOM 406 CE1 TYR A 28 -5.631 5.529 9.248 1.00 0.00 C ATOM 407 CE2 TYR A 28 -3.915 6.023 7.660 1.00 0.00 C ATOM 408 CZ TYR A 28 -4.908 6.446 8.516 1.00 0.00 C ATOM 409 OH TYR A 28 -5.188 7.788 8.631 1.00 0.00 O ATOM 0 H TYR A 28 -1.527 2.171 8.350 1.00 0.00 H new ATOM 0 HA TYR A 28 -3.734 2.034 10.253 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -3.458 2.098 7.235 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -4.990 1.713 7.995 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -5.916 3.466 9.709 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -2.854 4.346 6.882 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -6.414 5.863 9.913 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -3.355 6.742 7.081 1.00 0.00 H new ATOM 0 HH TYR A 28 -4.587 8.299 8.049 1.00 0.00 H new ATOM 419 N GLN A 29 -2.392 -0.554 8.923 1.00 0.00 N ATOM 420 CA GLN A 29 -2.394 -2.006 8.778 1.00 0.00 C ATOM 421 C GLN A 29 -3.394 -2.430 7.705 1.00 0.00 C ATOM 422 O GLN A 29 -4.222 -3.319 7.916 1.00 0.00 O ATOM 423 CB GLN A 29 -2.705 -2.691 10.116 1.00 0.00 C ATOM 424 CG GLN A 29 -2.000 -4.027 10.298 1.00 0.00 C ATOM 425 CD GLN A 29 -2.948 -5.139 10.694 1.00 0.00 C ATOM 426 OE1 GLN A 29 -2.699 -5.874 11.648 1.00 0.00 O ATOM 427 NE2 GLN A 29 -4.048 -5.271 9.970 1.00 0.00 N ATOM 0 H GLN A 29 -1.495 -0.118 8.709 1.00 0.00 H new ATOM 0 HA GLN A 29 -1.398 -2.321 8.466 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -2.418 -2.025 10.930 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -3.781 -2.845 10.194 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -1.497 -4.297 9.369 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -1.228 -3.925 11.060 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -4.221 -4.642 9.186 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -4.723 -6.001 10.197 1.00 0.00 H new ATOM 436 N SER A 30 -3.317 -1.775 6.553 1.00 0.00 N ATOM 437 CA SER A 30 -4.228 -2.051 5.452 1.00 0.00 C ATOM 438 C SER A 30 -3.544 -1.804 4.108 1.00 0.00 C ATOM 439 O SER A 30 -3.815 -0.814 3.430 1.00 0.00 O ATOM 440 CB SER A 30 -5.484 -1.183 5.568 1.00 0.00 C ATOM 441 OG SER A 30 -6.138 -1.393 6.808 1.00 0.00 O ATOM 0 H SER A 30 -2.630 -1.047 6.358 1.00 0.00 H new ATOM 0 HA SER A 30 -4.517 -3.100 5.506 1.00 0.00 H new ATOM 0 HB2 SER A 30 -5.213 -0.132 5.470 1.00 0.00 H new ATOM 0 HB3 SER A 30 -6.166 -1.414 4.750 1.00 0.00 H new ATOM 0 HG SER A 30 -6.936 -0.826 6.857 1.00 0.00 H new ATOM 447 N CYS A 31 -2.645 -2.699 3.739 1.00 0.00 N ATOM 448 CA CYS A 31 -1.967 -2.618 2.454 1.00 0.00 C ATOM 449 C CYS A 31 -2.361 -3.800 1.582 1.00 0.00 C ATOM 450 O CYS A 31 -2.658 -4.878 2.094 1.00 0.00 O ATOM 451 CB CYS A 31 -0.447 -2.597 2.645 1.00 0.00 C ATOM 452 SG CYS A 31 0.090 -2.703 4.384 1.00 0.00 S ATOM 0 H CYS A 31 -2.365 -3.495 4.313 1.00 0.00 H new ATOM 0 HA CYS A 31 -2.269 -1.693 1.963 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -0.011 -3.428 2.091 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -0.050 -1.680 2.209 1.00 0.00 H new ATOM 457 N CYS A 32 -2.383 -3.596 0.272 1.00 0.00 N ATOM 458 CA CYS A 32 -2.661 -4.684 -0.651 1.00 0.00 C ATOM 459 C CYS A 32 -1.435 -5.586 -0.773 1.00 0.00 C ATOM 460 O CYS A 32 -0.307 -5.132 -0.582 1.00 0.00 O ATOM 461 CB CYS A 32 -3.066 -4.137 -2.020 1.00 0.00 C ATOM 462 SG CYS A 32 -3.539 -2.376 -2.007 1.00 0.00 S ATOM 0 H CYS A 32 -2.213 -2.693 -0.172 1.00 0.00 H new ATOM 0 HA CYS A 32 -3.493 -5.272 -0.263 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -2.237 -4.274 -2.714 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -3.902 -4.724 -2.401 1.00 0.00 H new ATOM 467 N THR A 33 -1.657 -6.856 -1.090 1.00 0.00 N ATOM 468 CA THR A 33 -0.585 -7.844 -1.129 1.00 0.00 C ATOM 469 C THR A 33 0.481 -7.501 -2.170 1.00 0.00 C ATOM 470 O THR A 33 1.667 -7.753 -1.970 1.00 0.00 O ATOM 471 CB THR A 33 -1.160 -9.238 -1.431 1.00 0.00 C ATOM 472 OG1 THR A 33 -2.588 -9.206 -1.287 1.00 0.00 O ATOM 473 CG2 THR A 33 -0.573 -10.280 -0.494 1.00 0.00 C ATOM 0 H THR A 33 -2.577 -7.228 -1.325 1.00 0.00 H new ATOM 0 HA THR A 33 -0.110 -7.839 -0.148 1.00 0.00 H new ATOM 0 HB THR A 33 -0.898 -9.510 -2.453 1.00 0.00 H new ATOM 0 HG1 THR A 33 -2.956 -10.093 -1.481 1.00 0.00 H new ATOM 0 HG21 THR A 33 -0.995 -11.258 -0.727 1.00 0.00 H new ATOM 0 HG22 THR A 33 0.509 -10.313 -0.619 1.00 0.00 H new ATOM 0 HG23 THR A 33 -0.812 -10.018 0.537 1.00 0.00 H new ATOM 481 N ASP A 34 0.056 -6.895 -3.269 1.00 0.00 N ATOM 482 CA ASP A 34 0.964 -6.582 -4.369 1.00 0.00 C ATOM 483 C ASP A 34 1.654 -5.238 -4.162 1.00 0.00 C ATOM 484 O ASP A 34 2.093 -4.601 -5.122 1.00 0.00 O ATOM 485 CB ASP A 34 0.205 -6.567 -5.697 1.00 0.00 C ATOM 486 CG ASP A 34 0.548 -7.741 -6.591 1.00 0.00 C ATOM 487 OD1 ASP A 34 1.108 -8.736 -6.091 1.00 0.00 O ATOM 488 OD2 ASP A 34 0.236 -7.679 -7.798 1.00 0.00 O ATOM 0 H ASP A 34 -0.911 -6.609 -3.425 1.00 0.00 H new ATOM 0 HA ASP A 34 1.728 -7.359 -4.393 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -0.866 -6.572 -5.496 1.00 0.00 H new ATOM 0 HB3 ASP A 34 0.426 -5.639 -6.225 1.00 0.00 H new ATOM 493 N TYR A 35 1.760 -4.814 -2.908 1.00 0.00 N ATOM 494 CA TYR A 35 2.326 -3.513 -2.579 1.00 0.00 C ATOM 495 C TYR A 35 3.812 -3.479 -2.913 1.00 0.00 C ATOM 496 O TYR A 35 4.290 -2.581 -3.606 1.00 0.00 O ATOM 497 CB TYR A 35 2.109 -3.202 -1.090 1.00 0.00 C ATOM 498 CG TYR A 35 2.890 -2.008 -0.589 1.00 0.00 C ATOM 499 CD1 TYR A 35 2.779 -0.771 -1.210 1.00 0.00 C ATOM 500 CD2 TYR A 35 3.735 -2.118 0.506 1.00 0.00 C ATOM 501 CE1 TYR A 35 3.490 0.320 -0.757 1.00 0.00 C ATOM 502 CE2 TYR A 35 4.450 -1.030 0.967 1.00 0.00 C ATOM 503 CZ TYR A 35 4.322 0.187 0.332 1.00 0.00 C ATOM 504 OH TYR A 35 5.030 1.274 0.789 1.00 0.00 O ATOM 0 H TYR A 35 1.459 -5.357 -2.099 1.00 0.00 H new ATOM 0 HA TYR A 35 1.820 -2.753 -3.174 1.00 0.00 H new ATOM 0 HB2 TYR A 35 1.047 -3.027 -0.917 1.00 0.00 H new ATOM 0 HB3 TYR A 35 2.387 -4.077 -0.503 1.00 0.00 H new ATOM 0 HD1 TYR A 35 2.125 -0.662 -2.062 1.00 0.00 H new ATOM 0 HD2 TYR A 35 3.835 -3.070 1.006 1.00 0.00 H new ATOM 0 HE1 TYR A 35 3.395 1.274 -1.254 1.00 0.00 H new ATOM 0 HE2 TYR A 35 5.105 -1.132 1.819 1.00 0.00 H new ATOM 0 HH TYR A 35 4.503 1.747 1.466 1.00 0.00 H new ATOM 514 N THR A 36 4.530 -4.472 -2.438 1.00 0.00 N ATOM 515 CA THR A 36 5.965 -4.515 -2.604 1.00 0.00 C ATOM 516 C THR A 36 6.347 -4.858 -4.037 1.00 0.00 C ATOM 517 O THR A 36 7.373 -4.404 -4.539 1.00 0.00 O ATOM 518 CB THR A 36 6.565 -5.537 -1.640 1.00 0.00 C ATOM 519 OG1 THR A 36 5.581 -6.534 -1.331 1.00 0.00 O ATOM 520 CG2 THR A 36 7.007 -4.850 -0.363 1.00 0.00 C ATOM 0 H THR A 36 4.140 -5.266 -1.930 1.00 0.00 H new ATOM 0 HA THR A 36 6.365 -3.526 -2.380 1.00 0.00 H new ATOM 0 HB THR A 36 7.430 -6.006 -2.109 1.00 0.00 H new ATOM 0 HG1 THR A 36 5.197 -6.884 -2.162 1.00 0.00 H new ATOM 0 HG21 THR A 36 7.433 -5.587 0.318 1.00 0.00 H new ATOM 0 HG22 THR A 36 7.758 -4.095 -0.597 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.148 -4.373 0.110 1.00 0.00 H new ATOM 528 N ALA A 37 5.497 -5.636 -4.691 1.00 0.00 N ATOM 529 CA ALA A 37 5.746 -6.063 -6.056 1.00 0.00 C ATOM 530 C ALA A 37 5.629 -4.901 -7.035 1.00 0.00 C ATOM 531 O ALA A 37 6.551 -4.629 -7.801 1.00 0.00 O ATOM 532 CB ALA A 37 4.781 -7.174 -6.441 1.00 0.00 C ATOM 0 H ALA A 37 4.625 -5.985 -4.294 1.00 0.00 H new ATOM 0 HA ALA A 37 6.767 -6.440 -6.108 1.00 0.00 H new ATOM 0 HB1 ALA A 37 4.977 -7.487 -7.467 1.00 0.00 H new ATOM 0 HB2 ALA A 37 4.917 -8.023 -5.771 1.00 0.00 H new ATOM 0 HB3 ALA A 37 3.757 -6.810 -6.362 1.00 0.00 H new ATOM 538 N GLU A 38 4.500 -4.205 -6.987 1.00 0.00 N ATOM 539 CA GLU A 38 4.194 -3.184 -7.980 1.00 0.00 C ATOM 540 C GLU A 38 4.687 -1.797 -7.569 1.00 0.00 C ATOM 541 O GLU A 38 5.146 -1.024 -8.413 1.00 0.00 O ATOM 542 CB GLU A 38 2.693 -3.145 -8.239 1.00 0.00 C ATOM 543 CG GLU A 38 2.205 -4.294 -9.106 1.00 0.00 C ATOM 544 CD GLU A 38 2.032 -3.899 -10.561 1.00 0.00 C ATOM 545 OE1 GLU A 38 3.027 -3.485 -11.191 1.00 0.00 O ATOM 546 OE2 GLU A 38 0.901 -4.006 -11.083 1.00 0.00 O ATOM 0 H GLU A 38 3.783 -4.329 -6.272 1.00 0.00 H new ATOM 0 HA GLU A 38 4.723 -3.456 -8.893 1.00 0.00 H new ATOM 0 HB2 GLU A 38 2.166 -3.168 -7.285 1.00 0.00 H new ATOM 0 HB3 GLU A 38 2.438 -2.201 -8.721 1.00 0.00 H new ATOM 0 HG2 GLU A 38 2.914 -5.120 -9.040 1.00 0.00 H new ATOM 0 HG3 GLU A 38 1.254 -4.658 -8.717 1.00 0.00 H new ATOM 553 N CYS A 39 4.590 -1.471 -6.287 1.00 0.00 N ATOM 554 CA CYS A 39 4.969 -0.140 -5.829 1.00 0.00 C ATOM 555 C CYS A 39 6.475 -0.036 -5.626 1.00 0.00 C ATOM 556 O CYS A 39 7.121 0.833 -6.214 1.00 0.00 O ATOM 557 CB CYS A 39 4.234 0.229 -4.542 1.00 0.00 C ATOM 558 SG CYS A 39 2.425 0.332 -4.724 1.00 0.00 S ATOM 0 H CYS A 39 4.257 -2.099 -5.555 1.00 0.00 H new ATOM 0 HA CYS A 39 4.679 0.568 -6.605 1.00 0.00 H new ATOM 0 HB2 CYS A 39 4.470 -0.510 -3.776 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.608 1.189 -4.185 1.00 0.00 H new ATOM 563 N LYS A 40 7.026 -0.929 -4.796 1.00 0.00 N ATOM 564 CA LYS A 40 8.461 -0.955 -4.512 1.00 0.00 C ATOM 565 C LYS A 40 8.915 0.358 -3.881 1.00 0.00 C ATOM 566 O LYS A 40 9.487 1.218 -4.549 1.00 0.00 O ATOM 567 CB LYS A 40 9.261 -1.237 -5.786 1.00 0.00 C ATOM 568 CG LYS A 40 10.365 -2.263 -5.599 1.00 0.00 C ATOM 569 CD LYS A 40 10.445 -3.207 -6.786 1.00 0.00 C ATOM 570 CE LYS A 40 9.838 -4.561 -6.459 1.00 0.00 C ATOM 571 NZ LYS A 40 9.563 -5.361 -7.680 1.00 0.00 N ATOM 0 H LYS A 40 6.493 -1.648 -4.307 1.00 0.00 H new ATOM 0 HA LYS A 40 8.647 -1.760 -3.801 1.00 0.00 H new ATOM 0 HB2 LYS A 40 8.580 -1.586 -6.562 1.00 0.00 H new ATOM 0 HB3 LYS A 40 9.700 -0.305 -6.143 1.00 0.00 H new ATOM 0 HG2 LYS A 40 11.320 -1.754 -5.471 1.00 0.00 H new ATOM 0 HG3 LYS A 40 10.184 -2.834 -4.688 1.00 0.00 H new ATOM 0 HD2 LYS A 40 9.924 -2.769 -7.637 1.00 0.00 H new ATOM 0 HD3 LYS A 40 11.486 -3.335 -7.081 1.00 0.00 H new ATOM 0 HE2 LYS A 40 10.516 -5.114 -5.809 1.00 0.00 H new ATOM 0 HE3 LYS A 40 8.911 -4.417 -5.904 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 9.809 -6.356 -7.505 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 8.554 -5.291 -7.921 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 10.134 -4.997 -8.469 1.00 0.00 H new ATOM 585 N PRO A 41 8.677 0.515 -2.568 1.00 0.00 N ATOM 586 CA PRO A 41 8.990 1.754 -1.836 1.00 0.00 C ATOM 587 C PRO A 41 10.493 2.021 -1.710 1.00 0.00 C ATOM 588 O PRO A 41 10.899 3.065 -1.201 1.00 0.00 O ATOM 589 CB PRO A 41 8.376 1.517 -0.454 1.00 0.00 C ATOM 590 CG PRO A 41 8.309 0.036 -0.312 1.00 0.00 C ATOM 591 CD PRO A 41 8.065 -0.502 -1.692 1.00 0.00 C ATOM 0 HA PRO A 41 8.599 2.629 -2.355 1.00 0.00 H new ATOM 0 HB2 PRO A 41 8.987 1.962 0.331 1.00 0.00 H new ATOM 0 HB3 PRO A 41 7.386 1.966 -0.380 1.00 0.00 H new ATOM 0 HG2 PRO A 41 9.237 -0.359 0.102 1.00 0.00 H new ATOM 0 HG3 PRO A 41 7.508 -0.255 0.367 1.00 0.00 H new ATOM 0 HD2 PRO A 41 8.526 -1.480 -1.829 1.00 0.00 H new ATOM 0 HD3 PRO A 41 7.001 -0.619 -1.895 1.00 0.00 H new ATOM 599 N GLN A 42 11.303 1.066 -2.167 1.00 0.00 N ATOM 600 CA GLN A 42 12.764 1.190 -2.139 1.00 0.00 C ATOM 601 C GLN A 42 13.281 1.374 -0.713 1.00 0.00 C ATOM 602 O GLN A 42 14.284 2.052 -0.484 1.00 0.00 O ATOM 603 CB GLN A 42 13.229 2.359 -3.019 1.00 0.00 C ATOM 604 CG GLN A 42 14.088 1.936 -4.202 1.00 0.00 C ATOM 605 CD GLN A 42 15.353 1.201 -3.783 1.00 0.00 C ATOM 606 OE1 GLN A 42 15.540 0.029 -4.110 1.00 0.00 O ATOM 607 NE2 GLN A 42 16.233 1.879 -3.064 1.00 0.00 N ATOM 0 H GLN A 42 10.969 0.188 -2.565 1.00 0.00 H new ATOM 0 HA GLN A 42 13.177 0.263 -2.536 1.00 0.00 H new ATOM 0 HB2 GLN A 42 12.354 2.892 -3.390 1.00 0.00 H new ATOM 0 HB3 GLN A 42 13.793 3.061 -2.405 1.00 0.00 H new ATOM 0 HG2 GLN A 42 13.502 1.294 -4.859 1.00 0.00 H new ATOM 0 HG3 GLN A 42 14.361 2.819 -4.780 1.00 0.00 H new ATOM 0 HE21 GLN A 42 16.046 2.849 -2.811 1.00 0.00 H new ATOM 0 HE22 GLN A 42 17.099 1.431 -2.763 1.00 0.00 H new ATOM 616 N VAL A 43 12.591 0.775 0.243 1.00 0.00 N ATOM 617 CA VAL A 43 12.999 0.865 1.633 1.00 0.00 C ATOM 618 C VAL A 43 13.747 -0.393 2.046 1.00 0.00 C ATOM 619 O VAL A 43 13.155 -1.462 2.204 1.00 0.00 O ATOM 620 CB VAL A 43 11.796 1.086 2.576 1.00 0.00 C ATOM 621 CG1 VAL A 43 12.257 1.151 4.023 1.00 0.00 C ATOM 622 CG2 VAL A 43 11.041 2.354 2.200 1.00 0.00 C ATOM 0 H VAL A 43 11.748 0.223 0.082 1.00 0.00 H new ATOM 0 HA VAL A 43 13.657 1.729 1.720 1.00 0.00 H new ATOM 0 HB VAL A 43 11.118 0.239 2.467 1.00 0.00 H new ATOM 0 HG11 VAL A 43 11.396 1.307 4.673 1.00 0.00 H new ATOM 0 HG12 VAL A 43 12.749 0.216 4.291 1.00 0.00 H new ATOM 0 HG13 VAL A 43 12.958 1.977 4.145 1.00 0.00 H new ATOM 0 HG21 VAL A 43 10.198 2.490 2.877 1.00 0.00 H new ATOM 0 HG22 VAL A 43 11.709 3.212 2.276 1.00 0.00 H new ATOM 0 HG23 VAL A 43 10.675 2.269 1.177 1.00 0.00 H new ATOM 632 N THR A 44 15.053 -0.263 2.186 1.00 0.00 N ATOM 633 CA THR A 44 15.886 -1.364 2.625 1.00 0.00 C ATOM 634 C THR A 44 16.024 -1.349 4.141 1.00 0.00 C ATOM 635 O THR A 44 16.633 -2.242 4.727 1.00 0.00 O ATOM 636 CB THR A 44 17.280 -1.285 1.984 1.00 0.00 C ATOM 637 OG1 THR A 44 17.397 -0.068 1.228 1.00 0.00 O ATOM 638 CG2 THR A 44 17.533 -2.478 1.076 1.00 0.00 C ATOM 0 H THR A 44 15.562 0.601 2.000 1.00 0.00 H new ATOM 0 HA THR A 44 15.408 -2.293 2.313 1.00 0.00 H new ATOM 0 HB THR A 44 18.024 -1.297 2.780 1.00 0.00 H new ATOM 0 HG1 THR A 44 18.288 -0.020 0.822 1.00 0.00 H new ATOM 0 HG21 THR A 44 18.527 -2.396 0.636 1.00 0.00 H new ATOM 0 HG22 THR A 44 17.468 -3.398 1.657 1.00 0.00 H new ATOM 0 HG23 THR A 44 16.785 -2.497 0.283 1.00 0.00 H new ATOM 646 N ARG A 45 15.463 -0.302 4.754 1.00 0.00 N ATOM 647 CA ARG A 45 15.472 -0.114 6.205 1.00 0.00 C ATOM 648 C ARG A 45 16.867 0.262 6.708 1.00 0.00 C ATOM 649 O ARG A 45 17.058 1.336 7.271 1.00 0.00 O ATOM 650 CB ARG A 45 14.943 -1.361 6.929 1.00 0.00 C ATOM 651 CG ARG A 45 14.931 -1.237 8.447 1.00 0.00 C ATOM 652 CD ARG A 45 13.842 -0.286 8.932 1.00 0.00 C ATOM 653 NE ARG A 45 14.301 1.103 8.975 1.00 0.00 N ATOM 654 CZ ARG A 45 15.147 1.584 9.889 1.00 0.00 C ATOM 655 NH1 ARG A 45 15.570 0.811 10.887 1.00 0.00 N ATOM 656 NH2 ARG A 45 15.563 2.840 9.815 1.00 0.00 N ATOM 0 H ARG A 45 14.986 0.445 4.250 1.00 0.00 H new ATOM 0 HA ARG A 45 14.802 0.715 6.434 1.00 0.00 H new ATOM 0 HB2 ARG A 45 13.930 -1.567 6.583 1.00 0.00 H new ATOM 0 HB3 ARG A 45 15.556 -2.218 6.649 1.00 0.00 H new ATOM 0 HG2 ARG A 45 14.777 -2.221 8.890 1.00 0.00 H new ATOM 0 HG3 ARG A 45 15.903 -0.881 8.790 1.00 0.00 H new ATOM 0 HD2 ARG A 45 12.977 -0.361 8.273 1.00 0.00 H new ATOM 0 HD3 ARG A 45 13.513 -0.589 9.926 1.00 0.00 H new ATOM 0 HE ARG A 45 13.953 1.744 8.262 1.00 0.00 H new ATOM 0 HH11 ARG A 45 15.248 -0.154 10.956 1.00 0.00 H new ATOM 0 HH12 ARG A 45 16.216 1.184 11.582 1.00 0.00 H new ATOM 0 HH21 ARG A 45 15.237 3.442 9.059 1.00 0.00 H new ATOM 0 HH22 ARG A 45 16.209 3.205 10.514 1.00 0.00 H new ATOM 670 N GLY A 46 17.840 -0.600 6.466 1.00 0.00 N ATOM 671 CA GLY A 46 19.181 -0.361 6.956 1.00 0.00 C ATOM 672 C GLY A 46 19.441 -1.112 8.243 1.00 0.00 C ATOM 673 O GLY A 46 20.222 -0.675 9.087 1.00 0.00 O ATOM 0 H GLY A 46 17.725 -1.465 5.937 1.00 0.00 H new ATOM 0 HA2 GLY A 46 19.906 -0.667 6.202 1.00 0.00 H new ATOM 0 HA3 GLY A 46 19.325 0.707 7.121 1.00 0.00 H new ATOM 677 N ASP A 47 18.769 -2.246 8.386 1.00 0.00 N ATOM 678 CA ASP A 47 18.894 -3.077 9.576 1.00 0.00 C ATOM 679 C ASP A 47 20.233 -3.803 9.573 1.00 0.00 C ATOM 680 O ASP A 47 20.511 -4.543 8.604 1.00 0.00 O ATOM 681 CB ASP A 47 17.744 -4.085 9.637 1.00 0.00 C ATOM 682 CG ASP A 47 17.930 -5.129 10.719 1.00 0.00 C ATOM 683 OD1 ASP A 47 18.070 -4.759 11.902 1.00 0.00 O ATOM 684 OD2 ASP A 47 17.908 -6.331 10.393 1.00 0.00 O ATOM 0 H ASP A 47 18.126 -2.614 7.685 1.00 0.00 H new ATOM 0 HA ASP A 47 18.847 -2.438 10.458 1.00 0.00 H new ATOM 0 HB2 ASP A 47 16.809 -3.552 9.811 1.00 0.00 H new ATOM 0 HB3 ASP A 47 17.652 -4.582 8.671 1.00 0.00 H new TER 689 ASP A 47