USER MOD reduce.3.24.130724 H: found=0, std=0, add=362, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 360 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 Single : A 1 GLY N :NH3+ -126:sc= 0.134 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 5 THR OG1 : rot -25:sc= 0.25 USER MOD Single : A 7 GLN :FLIP amide:sc= -3.53! C(o=-5.3!,f=-3.5!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 TYR OH : rot 78:sc=0.000408 USER MOD Single : A 10 TYR OH : rot 180:sc= -0.456 USER MOD Single : A 19 HIS : no HE2:sc= -15! C(o=-15!,f=-22!) USER MOD Single : A 27 TYR OH : rot 23:sc= -1.76 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= -7.23! C(o=-7.2!,f=-8.5!) USER MOD Single : A 32 THR OG1 : rot 33:sc= 0.242 USER MOD Single : A 38 THR OG1 : rot -170:sc= -0.11 USER MOD Single : A 39 LYS NZ :NH3+ -114:sc= -1.69! (180deg=-5.49!) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -3.162 -11.990 -2.840 1.00 12.23 N ATOM 2 CA GLY A 1 -2.084 -11.173 -2.308 1.00 34.55 C ATOM 3 C GLY A 1 -2.521 -9.714 -2.164 1.00 33.23 C ATOM 4 O GLY A 1 -3.647 -9.362 -2.513 1.00 60.31 O ATOM 0 H1 GLY A 1 -3.331 -12.798 -2.207 1.00 12.23 H new ATOM 0 H2 GLY A 1 -4.028 -11.419 -2.911 1.00 12.23 H new ATOM 0 H3 GLY A 1 -2.900 -12.339 -3.784 1.00 12.23 H new ATOM 0 HA2 GLY A 1 -1.774 -11.561 -1.338 1.00 34.55 H new ATOM 0 HA3 GLY A 1 -1.218 -11.234 -2.967 1.00 34.55 H new ATOM 8 N ILE A 2 -1.608 -8.904 -1.649 1.00 21.42 N ATOM 9 CA ILE A 2 -1.885 -7.491 -1.454 1.00 62.24 C ATOM 10 C ILE A 2 -1.211 -6.686 -2.568 1.00 32.25 C ATOM 11 O ILE A 2 -1.649 -5.584 -2.894 1.00 32.04 O ATOM 12 CB ILE A 2 -1.477 -7.054 -0.046 1.00 61.11 C ATOM 13 CG1 ILE A 2 0.022 -7.262 0.180 1.00 50.21 C ATOM 14 CG2 ILE A 2 -2.320 -7.765 1.014 1.00 15.44 C ATOM 15 CD1 ILE A 2 0.686 -5.974 0.671 1.00 1.12 C ATOM 0 H ILE A 2 -0.675 -9.199 -1.361 1.00 21.42 H new ATOM 0 HA ILE A 2 -2.956 -7.299 -1.524 1.00 62.24 H new ATOM 0 HB ILE A 2 -1.672 -5.986 0.050 1.00 61.11 H new ATOM 0 HG12 ILE A 2 0.177 -8.056 0.910 1.00 50.21 H new ATOM 0 HG13 ILE A 2 0.492 -7.587 -0.748 1.00 50.21 H new ATOM 0 HG21 ILE A 2 -2.010 -7.437 2.006 1.00 15.44 H new ATOM 0 HG22 ILE A 2 -3.372 -7.523 0.864 1.00 15.44 H new ATOM 0 HG23 ILE A 2 -2.179 -8.842 0.928 1.00 15.44 H new ATOM 0 HD11 ILE A 2 1.751 -6.149 0.824 1.00 1.12 H new ATOM 0 HD12 ILE A 2 0.550 -5.188 -0.072 1.00 1.12 H new ATOM 0 HD13 ILE A 2 0.230 -5.666 1.612 1.00 1.12 H new ATOM 27 N ILE A 3 -0.157 -7.268 -3.120 1.00 61.20 N ATOM 28 CA ILE A 3 0.582 -6.619 -4.190 1.00 15.23 C ATOM 29 C ILE A 3 0.112 -7.172 -5.537 1.00 21.23 C ATOM 30 O ILE A 3 -0.081 -8.378 -5.683 1.00 64.22 O ATOM 31 CB ILE A 3 2.088 -6.755 -3.960 1.00 61.12 C ATOM 32 CG1 ILE A 3 2.561 -5.816 -2.849 1.00 14.51 C ATOM 33 CG2 ILE A 3 2.863 -6.539 -5.262 1.00 13.42 C ATOM 34 CD1 ILE A 3 3.295 -6.589 -1.752 1.00 64.34 C ATOM 0 H ILE A 3 0.203 -8.182 -2.847 1.00 61.20 H new ATOM 0 HA ILE A 3 0.380 -5.548 -4.197 1.00 15.23 H new ATOM 0 HB ILE A 3 2.292 -7.773 -3.629 1.00 61.12 H new ATOM 0 HG12 ILE A 3 3.221 -5.056 -3.267 1.00 14.51 H new ATOM 0 HG13 ILE A 3 1.705 -5.294 -2.421 1.00 14.51 H new ATOM 0 HG21 ILE A 3 3.931 -6.641 -5.071 1.00 13.42 H new ATOM 0 HG22 ILE A 3 2.553 -7.282 -5.997 1.00 13.42 H new ATOM 0 HG23 ILE A 3 2.657 -5.540 -5.647 1.00 13.42 H new ATOM 0 HD11 ILE A 3 3.620 -5.897 -0.975 1.00 64.34 H new ATOM 0 HD12 ILE A 3 2.625 -7.332 -1.319 1.00 64.34 H new ATOM 0 HD13 ILE A 3 4.164 -7.090 -2.179 1.00 64.34 H new ATOM 46 N ASN A 4 -0.058 -6.264 -6.486 1.00 73.24 N ATOM 47 CA ASN A 4 -0.502 -6.646 -7.816 1.00 65.43 C ATOM 48 C ASN A 4 0.393 -5.974 -8.860 1.00 54.10 C ATOM 49 O ASN A 4 0.206 -4.801 -9.180 1.00 34.02 O ATOM 50 CB ASN A 4 -1.942 -6.196 -8.067 1.00 70.24 C ATOM 51 CG ASN A 4 -2.938 -7.153 -7.409 1.00 71.25 C ATOM 52 OD1 ASN A 4 -3.248 -7.056 -6.234 1.00 14.54 O ATOM 53 ND2 ASN A 4 -3.420 -8.081 -8.231 1.00 72.12 N ATOM 0 H ASN A 4 0.104 -5.265 -6.361 1.00 73.24 H new ATOM 0 HA ASN A 4 -0.446 -7.732 -7.891 1.00 65.43 H new ATOM 0 HB2 ASN A 4 -2.086 -5.189 -7.675 1.00 70.24 H new ATOM 0 HB3 ASN A 4 -2.131 -6.150 -9.140 1.00 70.24 H new ATOM 0 HD21 ASN A 4 -4.092 -8.768 -7.887 1.00 72.12 H new ATOM 0 HD22 ASN A 4 -3.118 -8.106 -9.205 1.00 72.12 H new ATOM 60 N THR A 5 1.345 -6.746 -9.362 1.00 41.11 N ATOM 61 CA THR A 5 2.269 -6.240 -10.363 1.00 52.41 C ATOM 62 C THR A 5 1.859 -6.718 -11.757 1.00 61.13 C ATOM 63 O THR A 5 2.364 -6.220 -12.762 1.00 2.31 O ATOM 64 CB THR A 5 3.682 -6.670 -9.964 1.00 35.34 C ATOM 65 OG1 THR A 5 4.524 -6.012 -10.905 1.00 64.45 O ATOM 66 CG2 THR A 5 3.933 -8.159 -10.214 1.00 51.55 C ATOM 0 H THR A 5 1.497 -7.718 -9.094 1.00 41.11 H new ATOM 0 HA THR A 5 2.246 -5.151 -10.407 1.00 52.41 H new ATOM 0 HB THR A 5 3.845 -6.447 -8.910 1.00 35.34 H new ATOM 0 HG1 THR A 5 4.021 -5.836 -11.727 1.00 64.45 H new ATOM 0 HG21 THR A 5 4.950 -8.412 -9.914 1.00 51.55 H new ATOM 0 HG22 THR A 5 3.225 -8.750 -9.632 1.00 51.55 H new ATOM 0 HG23 THR A 5 3.803 -8.377 -11.274 1.00 51.55 H new ATOM 74 N LEU A 6 0.947 -7.679 -11.774 1.00 24.32 N ATOM 75 CA LEU A 6 0.464 -8.231 -13.028 1.00 51.22 C ATOM 76 C LEU A 6 -0.650 -9.240 -12.741 1.00 50.42 C ATOM 77 O LEU A 6 -0.831 -9.662 -11.600 1.00 63.33 O ATOM 78 CB LEU A 6 1.624 -8.810 -13.841 1.00 55.11 C ATOM 79 CG LEU A 6 1.904 -10.301 -13.641 1.00 43.41 C ATOM 80 CD1 LEU A 6 1.649 -10.717 -12.191 1.00 55.14 C ATOM 81 CD2 LEU A 6 1.102 -11.147 -14.631 1.00 34.32 C ATOM 0 H LEU A 6 0.530 -8.090 -10.939 1.00 24.32 H new ATOM 0 HA LEU A 6 0.031 -7.446 -13.648 1.00 51.22 H new ATOM 0 HB2 LEU A 6 1.423 -8.637 -14.898 1.00 55.11 H new ATOM 0 HB3 LEU A 6 2.528 -8.254 -13.593 1.00 55.11 H new ATOM 0 HG LEU A 6 2.959 -10.481 -13.846 1.00 43.41 H new ATOM 0 HD11 LEU A 6 1.855 -11.781 -12.076 1.00 55.14 H new ATOM 0 HD12 LEU A 6 2.301 -10.147 -11.529 1.00 55.14 H new ATOM 0 HD13 LEU A 6 0.608 -10.519 -11.933 1.00 55.14 H new ATOM 0 HD21 LEU A 6 1.319 -12.202 -14.467 1.00 34.32 H new ATOM 0 HD22 LEU A 6 0.037 -10.969 -14.483 1.00 34.32 H new ATOM 0 HD23 LEU A 6 1.377 -10.874 -15.650 1.00 34.32 H new ATOM 93 N GLN A 7 -1.368 -9.596 -13.796 1.00 60.10 N ATOM 94 CA GLN A 7 -2.459 -10.547 -13.672 1.00 34.33 C ATOM 95 C GLN A 7 -2.740 -11.212 -15.021 1.00 30.54 C ATOM 96 O GLN A 7 -2.354 -12.359 -15.244 1.00 34.05 O ATOM 97 CB GLN A 7 -3.717 -9.871 -13.122 1.00 44.50 C ATOM 98 CG GLN A 7 -3.565 -9.560 -11.632 1.00 0.14 C ATOM 99 CD GLN A 7 -3.140 -10.806 -10.852 1.00 61.13 C ATOM 100 OE1 GLN A 7 -3.825 -11.902 -11.168 1.00 72.01 O flip ATOM 101 NE2 GLN A 7 -2.249 -10.775 -10.019 1.00 42.53 N flip ATOM 0 H GLN A 7 -1.215 -9.243 -14.741 1.00 60.10 H new ATOM 0 HA GLN A 7 -2.162 -11.319 -12.963 1.00 34.33 H new ATOM 0 HB2 GLN A 7 -3.909 -8.950 -13.672 1.00 44.50 H new ATOM 0 HB3 GLN A 7 -4.579 -10.520 -13.276 1.00 44.50 H new ATOM 0 HG2 GLN A 7 -2.825 -8.771 -11.495 1.00 0.14 H new ATOM 0 HG3 GLN A 7 -4.509 -9.184 -11.237 1.00 0.14 H new ATOM 0 HE21 GLN A 7 -1.763 -9.900 -9.824 1.00 42.53 H new ATOM 0 HE22 GLN A 7 -1.990 -11.624 -9.517 1.00 42.53 H new ATOM 110 N LYS A 8 -3.409 -10.464 -15.885 1.00 74.54 N ATOM 111 CA LYS A 8 -3.746 -10.967 -17.206 1.00 71.34 C ATOM 112 C LYS A 8 -4.621 -9.942 -17.930 1.00 43.42 C ATOM 113 O LYS A 8 -4.129 -9.174 -18.756 1.00 71.01 O ATOM 114 CB LYS A 8 -4.382 -12.355 -17.105 1.00 62.33 C ATOM 115 CG LYS A 8 -5.381 -12.418 -15.948 1.00 3.10 C ATOM 116 CD LYS A 8 -5.126 -13.645 -15.070 1.00 55.10 C ATOM 117 CE LYS A 8 -5.260 -13.295 -13.587 1.00 13.13 C ATOM 118 NZ LYS A 8 -6.258 -14.173 -12.935 1.00 51.50 N ATOM 0 H LYS A 8 -3.727 -9.513 -15.697 1.00 74.54 H new ATOM 0 HA LYS A 8 -2.844 -11.097 -17.805 1.00 71.34 H new ATOM 0 HB2 LYS A 8 -4.888 -12.596 -18.040 1.00 62.33 H new ATOM 0 HB3 LYS A 8 -3.605 -13.105 -16.960 1.00 62.33 H new ATOM 0 HG2 LYS A 8 -5.303 -11.513 -15.346 1.00 3.10 H new ATOM 0 HG3 LYS A 8 -6.397 -12.453 -16.341 1.00 3.10 H new ATOM 0 HD2 LYS A 8 -5.833 -14.434 -15.327 1.00 55.10 H new ATOM 0 HD3 LYS A 8 -4.128 -14.036 -15.266 1.00 55.10 H new ATOM 0 HE2 LYS A 8 -4.294 -13.403 -13.093 1.00 13.13 H new ATOM 0 HE3 LYS A 8 -5.559 -12.252 -13.479 1.00 13.13 H new ATOM 0 HZ1 LYS A 8 -6.337 -13.922 -11.929 1.00 51.50 H new ATOM 0 HZ2 LYS A 8 -7.182 -14.050 -13.396 1.00 51.50 H new ATOM 0 HZ3 LYS A 8 -5.957 -15.165 -13.022 1.00 51.50 H new ATOM 132 N TYR A 9 -5.902 -9.962 -17.594 1.00 10.41 N ATOM 133 CA TYR A 9 -6.850 -9.043 -18.201 1.00 43.24 C ATOM 134 C TYR A 9 -6.253 -7.639 -18.319 1.00 55.42 C ATOM 135 O TYR A 9 -6.641 -6.867 -19.196 1.00 21.44 O ATOM 136 CB TYR A 9 -8.054 -8.995 -17.259 1.00 71.11 C ATOM 137 CG TYR A 9 -7.799 -8.224 -15.962 1.00 74.24 C ATOM 138 CD1 TYR A 9 -6.703 -8.530 -15.181 1.00 74.43 C ATOM 139 CD2 TYR A 9 -8.665 -7.222 -15.574 1.00 35.54 C ATOM 140 CE1 TYR A 9 -6.464 -7.805 -13.961 1.00 3.22 C ATOM 141 CE2 TYR A 9 -8.426 -6.497 -14.353 1.00 42.11 C ATOM 142 CZ TYR A 9 -7.337 -6.824 -13.607 1.00 3.21 C ATOM 143 OH TYR A 9 -7.110 -6.139 -12.454 1.00 53.52 O ATOM 0 H TYR A 9 -6.306 -10.600 -16.909 1.00 10.41 H new ATOM 0 HA TYR A 9 -7.118 -9.375 -19.204 1.00 43.24 H new ATOM 0 HB2 TYR A 9 -8.894 -8.538 -17.782 1.00 71.11 H new ATOM 0 HB3 TYR A 9 -8.350 -10.015 -17.011 1.00 71.11 H new ATOM 0 HD1 TYR A 9 -6.025 -9.313 -15.485 1.00 74.43 H new ATOM 0 HD2 TYR A 9 -9.522 -6.982 -16.186 1.00 35.54 H new ATOM 0 HE1 TYR A 9 -5.610 -8.035 -13.340 1.00 3.22 H new ATOM 0 HE2 TYR A 9 -9.096 -5.711 -14.037 1.00 42.11 H new ATOM 0 HH TYR A 9 -6.398 -5.481 -12.599 1.00 53.52 H new ATOM 153 N TYR A 10 -5.321 -7.349 -17.424 1.00 23.41 N ATOM 154 CA TYR A 10 -4.667 -6.052 -17.416 1.00 52.44 C ATOM 155 C TYR A 10 -3.173 -6.192 -17.116 1.00 54.43 C ATOM 156 O TYR A 10 -2.490 -5.199 -16.871 1.00 52.41 O ATOM 157 CB TYR A 10 -5.329 -5.253 -16.292 1.00 5.15 C ATOM 158 CG TYR A 10 -4.580 -5.318 -14.959 1.00 30.22 C ATOM 159 CD1 TYR A 10 -3.957 -6.488 -14.574 1.00 22.01 C ATOM 160 CD2 TYR A 10 -4.528 -4.207 -14.141 1.00 61.55 C ATOM 161 CE1 TYR A 10 -3.252 -6.550 -13.320 1.00 13.55 C ATOM 162 CE2 TYR A 10 -3.823 -4.269 -12.887 1.00 54.11 C ATOM 163 CZ TYR A 10 -3.220 -5.437 -12.538 1.00 53.11 C ATOM 164 OH TYR A 10 -2.555 -5.495 -11.353 1.00 41.04 O ATOM 0 H TYR A 10 -5.003 -7.991 -16.698 1.00 23.41 H new ATOM 0 HA TYR A 10 -4.765 -5.567 -18.387 1.00 52.44 H new ATOM 0 HB2 TYR A 10 -5.411 -4.211 -16.601 1.00 5.15 H new ATOM 0 HB3 TYR A 10 -6.344 -5.623 -16.146 1.00 5.15 H new ATOM 0 HD1 TYR A 10 -3.998 -7.357 -15.214 1.00 22.01 H new ATOM 0 HD2 TYR A 10 -5.016 -3.292 -14.442 1.00 61.55 H new ATOM 0 HE1 TYR A 10 -2.760 -7.459 -13.007 1.00 13.55 H new ATOM 0 HE2 TYR A 10 -3.774 -3.407 -12.238 1.00 54.11 H new ATOM 0 HH TYR A 10 -2.615 -4.627 -10.901 1.00 41.04 H new ATOM 174 N CYS A 11 -2.710 -7.433 -17.146 1.00 13.45 N ATOM 175 CA CYS A 11 -1.310 -7.715 -16.880 1.00 30.43 C ATOM 176 C CYS A 11 -0.465 -6.637 -17.561 1.00 24.42 C ATOM 177 O CYS A 11 -0.856 -6.097 -18.594 1.00 72.10 O ATOM 178 CB CYS A 11 -0.920 -9.122 -17.339 1.00 1.30 C ATOM 179 SG CYS A 11 0.844 -9.322 -17.785 1.00 54.41 S ATOM 0 H CYS A 11 -3.279 -8.254 -17.350 1.00 13.45 H new ATOM 0 HA CYS A 11 -1.129 -7.691 -15.805 1.00 30.43 H new ATOM 0 HB2 CYS A 11 -1.162 -9.828 -16.545 1.00 1.30 H new ATOM 0 HB3 CYS A 11 -1.531 -9.390 -18.201 1.00 1.30 H new ATOM 184 N ARG A 12 0.679 -6.357 -16.954 1.00 44.32 N ATOM 185 CA ARG A 12 1.584 -5.353 -17.489 1.00 55.13 C ATOM 186 C ARG A 12 0.930 -3.970 -17.441 1.00 61.32 C ATOM 187 O ARG A 12 0.864 -3.275 -18.454 1.00 62.40 O ATOM 188 CB ARG A 12 1.972 -5.676 -18.933 1.00 44.34 C ATOM 189 CG ARG A 12 2.953 -4.637 -19.483 1.00 34.15 C ATOM 190 CD ARG A 12 4.342 -5.246 -19.681 1.00 3.34 C ATOM 191 NE ARG A 12 5.380 -4.203 -19.515 1.00 33.34 N ATOM 192 CZ ARG A 12 5.777 -3.721 -18.329 1.00 41.04 C ATOM 193 NH1 ARG A 12 5.227 -4.184 -17.199 1.00 33.01 N ATOM 194 NH2 ARG A 12 6.725 -2.775 -18.275 1.00 22.45 N ATOM 0 H ARG A 12 1.000 -6.808 -16.097 1.00 44.32 H new ATOM 0 HA ARG A 12 2.484 -5.355 -16.874 1.00 55.13 H new ATOM 0 HB2 ARG A 12 2.423 -6.667 -18.979 1.00 44.34 H new ATOM 0 HB3 ARG A 12 1.078 -5.703 -19.556 1.00 44.34 H new ATOM 0 HG2 ARG A 12 2.583 -4.249 -20.432 1.00 34.15 H new ATOM 0 HG3 ARG A 12 3.017 -3.793 -18.797 1.00 34.15 H new ATOM 0 HD2 ARG A 12 4.502 -6.048 -18.961 1.00 3.34 H new ATOM 0 HD3 ARG A 12 4.416 -5.689 -20.674 1.00 3.34 H new ATOM 0 HE ARG A 12 5.820 -3.828 -20.355 1.00 33.34 H new ATOM 0 HH11 ARG A 12 4.506 -4.904 -17.241 1.00 33.01 H new ATOM 0 HH12 ARG A 12 5.530 -3.817 -16.297 1.00 33.01 H new ATOM 0 HH21 ARG A 12 7.143 -2.423 -19.136 1.00 22.45 H new ATOM 0 HH22 ARG A 12 7.028 -2.407 -17.373 1.00 22.45 H new ATOM 208 N VAL A 13 0.464 -3.612 -16.254 1.00 35.41 N ATOM 209 CA VAL A 13 -0.182 -2.325 -16.061 1.00 34.34 C ATOM 210 C VAL A 13 0.746 -1.214 -16.555 1.00 30.20 C ATOM 211 O VAL A 13 1.801 -1.489 -17.124 1.00 61.52 O ATOM 212 CB VAL A 13 -0.587 -2.158 -14.595 1.00 13.14 C ATOM 213 CG1 VAL A 13 -1.703 -3.135 -14.219 1.00 52.20 C ATOM 214 CG2 VAL A 13 0.621 -2.323 -13.670 1.00 75.20 C ATOM 0 H VAL A 13 0.521 -4.191 -15.416 1.00 35.41 H new ATOM 0 HA VAL A 13 -1.099 -2.266 -16.647 1.00 34.34 H new ATOM 0 HB VAL A 13 -0.971 -1.146 -14.467 1.00 13.14 H new ATOM 0 HG11 VAL A 13 -1.972 -2.995 -13.172 1.00 52.20 H new ATOM 0 HG12 VAL A 13 -2.575 -2.949 -14.845 1.00 52.20 H new ATOM 0 HG13 VAL A 13 -1.358 -4.158 -14.371 1.00 52.20 H new ATOM 0 HG21 VAL A 13 0.306 -2.200 -12.634 1.00 75.20 H new ATOM 0 HG22 VAL A 13 1.048 -3.317 -13.803 1.00 75.20 H new ATOM 0 HG23 VAL A 13 1.371 -1.570 -13.913 1.00 75.20 H new ATOM 224 N ARG A 14 0.320 0.018 -16.320 1.00 34.15 N ATOM 225 CA ARG A 14 1.100 1.172 -16.734 1.00 34.22 C ATOM 226 C ARG A 14 1.116 1.281 -18.260 1.00 24.12 C ATOM 227 O ARG A 14 1.144 0.269 -18.958 1.00 22.52 O ATOM 228 CB ARG A 14 2.538 1.078 -16.220 1.00 73.42 C ATOM 229 CG ARG A 14 3.149 2.469 -16.044 1.00 62.01 C ATOM 230 CD ARG A 14 4.432 2.612 -16.866 1.00 55.44 C ATOM 231 NE ARG A 14 5.194 3.796 -16.412 1.00 4.32 N ATOM 232 CZ ARG A 14 6.420 4.113 -16.850 1.00 5.43 C ATOM 233 NH1 ARG A 14 7.030 3.337 -17.756 1.00 30.23 N ATOM 234 NH2 ARG A 14 7.037 5.207 -16.382 1.00 2.25 N ATOM 0 H ARG A 14 -0.556 0.243 -15.848 1.00 34.15 H new ATOM 0 HA ARG A 14 0.632 2.059 -16.308 1.00 34.22 H new ATOM 0 HB2 ARG A 14 2.554 0.547 -15.268 1.00 73.42 H new ATOM 0 HB3 ARG A 14 3.141 0.498 -16.919 1.00 73.42 H new ATOM 0 HG2 ARG A 14 2.429 3.228 -16.351 1.00 62.01 H new ATOM 0 HG3 ARG A 14 3.366 2.644 -14.990 1.00 62.01 H new ATOM 0 HD2 ARG A 14 5.042 1.715 -16.762 1.00 55.44 H new ATOM 0 HD3 ARG A 14 4.187 2.710 -17.924 1.00 55.44 H new ATOM 0 HE ARG A 14 4.759 4.409 -15.723 1.00 4.32 H new ATOM 0 HH11 ARG A 14 6.561 2.504 -18.113 1.00 30.23 H new ATOM 0 HH12 ARG A 14 7.963 3.579 -18.089 1.00 30.23 H new ATOM 0 HH21 ARG A 14 6.573 5.798 -15.692 1.00 2.25 H new ATOM 0 HH22 ARG A 14 7.970 5.448 -16.716 1.00 2.25 H new ATOM 248 N GLY A 15 1.099 2.518 -18.733 1.00 12.41 N ATOM 249 CA GLY A 15 1.112 2.773 -20.163 1.00 74.14 C ATOM 250 C GLY A 15 0.267 1.740 -20.912 1.00 21.31 C ATOM 251 O GLY A 15 -0.823 1.384 -20.467 1.00 11.01 O ATOM 0 H GLY A 15 1.076 3.355 -18.151 1.00 12.41 H new ATOM 0 HA2 GLY A 15 0.729 3.774 -20.361 1.00 74.14 H new ATOM 0 HA3 GLY A 15 2.137 2.746 -20.532 1.00 74.14 H new ATOM 255 N ALA A 16 0.803 1.287 -22.036 1.00 33.01 N ATOM 256 CA ALA A 16 0.112 0.302 -22.850 1.00 72.33 C ATOM 257 C ALA A 16 0.345 -1.092 -22.264 1.00 32.21 C ATOM 258 O ALA A 16 1.483 -1.548 -22.172 1.00 23.42 O ATOM 259 CB ALA A 16 0.590 0.412 -24.300 1.00 35.33 C ATOM 0 H ALA A 16 1.708 1.584 -22.402 1.00 33.01 H new ATOM 0 HA ALA A 16 -0.962 0.486 -22.846 1.00 72.33 H new ATOM 0 HB1 ALA A 16 0.072 -0.327 -24.911 1.00 35.33 H new ATOM 0 HB2 ALA A 16 0.375 1.411 -24.679 1.00 35.33 H new ATOM 0 HB3 ALA A 16 1.664 0.230 -24.344 1.00 35.33 H new ATOM 265 N ILE A 17 -0.752 -1.730 -21.883 1.00 13.35 N ATOM 266 CA ILE A 17 -0.682 -3.062 -21.308 1.00 21.25 C ATOM 267 C ILE A 17 -0.098 -4.028 -22.340 1.00 74.54 C ATOM 268 O ILE A 17 0.894 -3.716 -22.997 1.00 20.34 O ATOM 269 CB ILE A 17 -2.050 -3.488 -20.772 1.00 14.43 C ATOM 270 CG1 ILE A 17 -3.035 -3.735 -21.917 1.00 2.23 C ATOM 271 CG2 ILE A 17 -2.586 -2.467 -19.765 1.00 74.43 C ATOM 272 CD1 ILE A 17 -4.099 -2.637 -21.971 1.00 74.31 C ATOM 0 H ILE A 17 -1.695 -1.349 -21.961 1.00 13.35 H new ATOM 0 HA ILE A 17 -0.013 -3.070 -20.448 1.00 21.25 H new ATOM 0 HB ILE A 17 -1.930 -4.432 -20.241 1.00 14.43 H new ATOM 0 HG12 ILE A 17 -2.496 -3.771 -22.864 1.00 2.23 H new ATOM 0 HG13 ILE A 17 -3.515 -4.705 -21.786 1.00 2.23 H new ATOM 0 HG21 ILE A 17 -3.560 -2.793 -19.399 1.00 74.43 H new ATOM 0 HG22 ILE A 17 -1.893 -2.383 -18.928 1.00 74.43 H new ATOM 0 HG23 ILE A 17 -2.688 -1.496 -20.250 1.00 74.43 H new ATOM 0 HD11 ILE A 17 -4.786 -2.836 -22.793 1.00 74.31 H new ATOM 0 HD12 ILE A 17 -4.652 -2.620 -21.032 1.00 74.31 H new ATOM 0 HD13 ILE A 17 -3.618 -1.671 -22.126 1.00 74.31 H new ATOM 284 N CYS A 18 -0.740 -5.182 -22.452 1.00 64.54 N ATOM 285 CA CYS A 18 -0.297 -6.196 -23.394 1.00 64.44 C ATOM 286 C CYS A 18 0.123 -5.498 -24.690 1.00 31.35 C ATOM 287 O CYS A 18 -0.259 -4.355 -24.934 1.00 42.13 O ATOM 288 CB CYS A 18 -1.377 -7.252 -23.639 1.00 10.21 C ATOM 289 SG CYS A 18 -1.872 -8.201 -22.155 1.00 34.10 S ATOM 0 H CYS A 18 -1.563 -5.437 -21.906 1.00 64.54 H new ATOM 0 HA CYS A 18 0.556 -6.733 -22.979 1.00 64.44 H new ATOM 0 HB2 CYS A 18 -2.259 -6.761 -24.050 1.00 10.21 H new ATOM 0 HB3 CYS A 18 -1.019 -7.949 -24.396 1.00 10.21 H new ATOM 294 N HIS A 19 0.903 -6.216 -25.485 1.00 11.51 N ATOM 295 CA HIS A 19 1.378 -5.679 -26.749 1.00 24.22 C ATOM 296 C HIS A 19 0.273 -4.848 -27.402 1.00 55.11 C ATOM 297 O HIS A 19 -0.889 -5.254 -27.416 1.00 5.34 O ATOM 298 CB HIS A 19 1.892 -6.799 -27.655 1.00 62.54 C ATOM 299 CG HIS A 19 2.445 -6.317 -28.975 1.00 43.30 C ATOM 300 ND1 HIS A 19 1.762 -5.439 -29.798 1.00 51.31 N ATOM 301 CD2 HIS A 19 3.622 -6.597 -29.604 1.00 64.42 C ATOM 302 CE1 HIS A 19 2.503 -5.209 -30.872 1.00 22.20 C ATOM 303 NE2 HIS A 19 3.656 -5.929 -30.750 1.00 54.42 N ATOM 0 H HIS A 19 1.218 -7.164 -25.279 1.00 11.51 H new ATOM 0 HA HIS A 19 2.225 -5.016 -26.571 1.00 24.22 H new ATOM 0 HB2 HIS A 19 2.669 -7.351 -27.127 1.00 62.54 H new ATOM 0 HB3 HIS A 19 1.079 -7.499 -27.847 1.00 62.54 H new ATOM 0 HD1 HIS A 19 0.844 -5.037 -29.610 1.00 51.31 H new ATOM 0 HD2 HIS A 19 4.396 -7.252 -29.232 1.00 64.42 H new ATOM 0 HE1 HIS A 19 2.241 -4.565 -31.698 1.00 22.20 H new ATOM 312 N PRO A 20 0.683 -3.669 -27.942 1.00 13.11 N ATOM 313 CA PRO A 20 -0.260 -2.777 -28.595 1.00 42.22 C ATOM 314 C PRO A 20 -0.655 -3.310 -29.974 1.00 24.42 C ATOM 315 O PRO A 20 0.183 -3.841 -30.701 1.00 43.24 O ATOM 316 CB PRO A 20 0.449 -1.434 -28.659 1.00 0.32 C ATOM 317 CG PRO A 20 1.927 -1.733 -28.464 1.00 14.45 C ATOM 318 CD PRO A 20 2.050 -3.156 -27.945 1.00 14.14 C ATOM 0 HA PRO A 20 -1.202 -2.691 -28.053 1.00 42.22 H new ATOM 0 HB2 PRO A 20 0.273 -0.945 -29.617 1.00 0.32 H new ATOM 0 HB3 PRO A 20 0.081 -0.761 -27.885 1.00 0.32 H new ATOM 0 HG2 PRO A 20 2.466 -1.622 -29.405 1.00 14.45 H new ATOM 0 HG3 PRO A 20 2.369 -1.030 -27.758 1.00 14.45 H new ATOM 0 HD2 PRO A 20 2.697 -3.756 -28.585 1.00 14.14 H new ATOM 0 HD3 PRO A 20 2.483 -3.177 -26.945 1.00 14.14 H new ATOM 326 N VAL A 21 -1.931 -3.151 -30.291 1.00 71.22 N ATOM 327 CA VAL A 21 -2.447 -3.610 -31.570 1.00 32.24 C ATOM 328 C VAL A 21 -2.708 -5.116 -31.499 1.00 21.15 C ATOM 329 O VAL A 21 -3.844 -5.561 -31.654 1.00 70.11 O ATOM 330 CB VAL A 21 -1.483 -3.223 -32.693 1.00 11.22 C ATOM 331 CG1 VAL A 21 -2.186 -3.246 -34.051 1.00 73.13 C ATOM 332 CG2 VAL A 21 -0.851 -1.855 -32.426 1.00 34.14 C ATOM 0 H VAL A 21 -2.623 -2.711 -29.685 1.00 71.22 H new ATOM 0 HA VAL A 21 -3.397 -3.125 -31.794 1.00 32.24 H new ATOM 0 HB VAL A 21 -0.683 -3.963 -32.717 1.00 11.22 H new ATOM 0 HG11 VAL A 21 -1.478 -2.967 -34.832 1.00 73.13 H new ATOM 0 HG12 VAL A 21 -2.566 -4.249 -34.247 1.00 73.13 H new ATOM 0 HG13 VAL A 21 -3.015 -2.539 -34.043 1.00 73.13 H new ATOM 0 HG21 VAL A 21 -0.170 -1.604 -33.239 1.00 34.14 H new ATOM 0 HG22 VAL A 21 -1.634 -1.099 -32.361 1.00 34.14 H new ATOM 0 HG23 VAL A 21 -0.299 -1.886 -31.487 1.00 34.14 H new ATOM 342 N PHE A 22 -1.637 -5.859 -31.263 1.00 64.32 N ATOM 343 CA PHE A 22 -1.735 -7.306 -31.170 1.00 32.04 C ATOM 344 C PHE A 22 -0.557 -7.886 -30.385 1.00 63.32 C ATOM 345 O PHE A 22 0.118 -7.168 -29.649 1.00 54.20 O ATOM 346 CB PHE A 22 -1.699 -7.850 -32.599 1.00 24.30 C ATOM 347 CG PHE A 22 -0.286 -8.075 -33.143 1.00 73.12 C ATOM 348 CD1 PHE A 22 0.747 -7.317 -32.687 1.00 53.14 C ATOM 349 CD2 PHE A 22 -0.064 -9.033 -34.083 1.00 11.04 C ATOM 350 CE1 PHE A 22 2.057 -7.525 -33.192 1.00 63.55 C ATOM 351 CE2 PHE A 22 1.247 -9.242 -34.588 1.00 14.43 C ATOM 352 CZ PHE A 22 2.280 -8.483 -34.132 1.00 34.30 C ATOM 0 H PHE A 22 -0.696 -5.486 -31.133 1.00 64.32 H new ATOM 0 HA PHE A 22 -2.653 -7.584 -30.653 1.00 32.04 H new ATOM 0 HB2 PHE A 22 -2.245 -8.793 -32.632 1.00 24.30 H new ATOM 0 HB3 PHE A 22 -2.224 -7.155 -33.255 1.00 24.30 H new ATOM 0 HD1 PHE A 22 0.570 -6.557 -31.941 1.00 53.14 H new ATOM 0 HD2 PHE A 22 -0.885 -9.635 -34.445 1.00 11.04 H new ATOM 0 HE1 PHE A 22 2.877 -6.923 -32.830 1.00 63.55 H new ATOM 0 HE2 PHE A 22 1.424 -10.003 -35.334 1.00 14.43 H new ATOM 0 HZ PHE A 22 3.277 -8.641 -34.516 1.00 34.30 H new ATOM 362 N CYS A 23 -0.345 -9.181 -30.570 1.00 24.15 N ATOM 363 CA CYS A 23 0.741 -9.866 -29.888 1.00 72.13 C ATOM 364 C CYS A 23 1.415 -10.809 -30.887 1.00 4.04 C ATOM 365 O CYS A 23 0.741 -11.560 -31.590 1.00 41.40 O ATOM 366 CB CYS A 23 0.249 -10.609 -28.645 1.00 15.04 C ATOM 367 SG CYS A 23 1.544 -10.969 -27.403 1.00 13.11 S ATOM 0 H CYS A 23 -0.906 -9.774 -31.182 1.00 24.15 H new ATOM 0 HA CYS A 23 1.468 -9.136 -29.530 1.00 72.13 H new ATOM 0 HB2 CYS A 23 -0.534 -10.017 -28.171 1.00 15.04 H new ATOM 0 HB3 CYS A 23 -0.206 -11.549 -28.957 1.00 15.04 H new ATOM 372 N PRO A 24 2.773 -10.738 -30.917 1.00 41.33 N ATOM 373 CA PRO A 24 3.546 -11.576 -31.818 1.00 4.22 C ATOM 374 C PRO A 24 3.599 -13.019 -31.314 1.00 20.53 C ATOM 375 O PRO A 24 2.670 -13.485 -30.655 1.00 62.13 O ATOM 376 CB PRO A 24 4.916 -10.920 -31.887 1.00 20.34 C ATOM 377 CG PRO A 24 5.005 -10.012 -30.671 1.00 21.43 C ATOM 378 CD PRO A 24 3.605 -9.861 -30.099 1.00 1.43 C ATOM 0 HA PRO A 24 3.103 -11.647 -32.811 1.00 4.22 H new ATOM 0 HB2 PRO A 24 5.708 -11.668 -31.874 1.00 20.34 H new ATOM 0 HB3 PRO A 24 5.030 -10.350 -32.809 1.00 20.34 H new ATOM 0 HG2 PRO A 24 5.678 -10.436 -29.926 1.00 21.43 H new ATOM 0 HG3 PRO A 24 5.411 -9.039 -30.950 1.00 21.43 H new ATOM 0 HD2 PRO A 24 3.573 -10.151 -29.049 1.00 1.43 H new ATOM 0 HD3 PRO A 24 3.264 -8.827 -30.154 1.00 1.43 H new ATOM 386 N ARG A 25 4.695 -13.688 -31.642 1.00 40.41 N ATOM 387 CA ARG A 25 4.881 -15.069 -31.231 1.00 1.32 C ATOM 388 C ARG A 25 6.294 -15.273 -30.679 1.00 54.34 C ATOM 389 O ARG A 25 7.194 -14.484 -30.962 1.00 11.42 O ATOM 390 CB ARG A 25 4.655 -16.027 -32.402 1.00 33.34 C ATOM 391 CG ARG A 25 3.247 -16.625 -32.357 1.00 12.32 C ATOM 392 CD ARG A 25 2.282 -15.820 -33.230 1.00 13.14 C ATOM 393 NE ARG A 25 0.951 -16.468 -33.244 1.00 24.43 N ATOM 394 CZ ARG A 25 -0.190 -15.835 -33.546 1.00 0.34 C ATOM 395 NH1 ARG A 25 -0.170 -14.532 -33.860 1.00 74.42 N ATOM 396 NH2 ARG A 25 -1.351 -16.504 -33.533 1.00 12.50 N ATOM 0 H ARG A 25 5.464 -13.299 -32.188 1.00 40.41 H new ATOM 0 HA ARG A 25 4.149 -15.285 -30.453 1.00 1.32 H new ATOM 0 HB2 ARG A 25 4.799 -15.497 -33.343 1.00 33.34 H new ATOM 0 HB3 ARG A 25 5.395 -16.827 -32.370 1.00 33.34 H new ATOM 0 HG2 ARG A 25 3.276 -17.659 -32.699 1.00 12.32 H new ATOM 0 HG3 ARG A 25 2.887 -16.640 -31.328 1.00 12.32 H new ATOM 0 HD2 ARG A 25 2.196 -14.803 -32.849 1.00 13.14 H new ATOM 0 HD3 ARG A 25 2.671 -15.748 -34.246 1.00 13.14 H new ATOM 0 HE ARG A 25 0.900 -17.459 -33.009 1.00 24.43 H new ATOM 0 HH11 ARG A 25 0.714 -14.023 -33.869 1.00 74.42 H new ATOM 0 HH12 ARG A 25 -1.039 -14.049 -34.090 1.00 74.42 H new ATOM 0 HH21 ARG A 25 -1.366 -17.495 -33.293 1.00 12.50 H new ATOM 0 HH22 ARG A 25 -2.220 -16.022 -33.763 1.00 12.50 H new ATOM 410 N ARG A 26 6.443 -16.336 -29.903 1.00 5.42 N ATOM 411 CA ARG A 26 7.731 -16.653 -29.309 1.00 62.23 C ATOM 412 C ARG A 26 8.017 -15.720 -28.131 1.00 45.22 C ATOM 413 O ARG A 26 8.920 -15.977 -27.336 1.00 43.44 O ATOM 414 CB ARG A 26 8.858 -16.526 -30.337 1.00 34.31 C ATOM 415 CG ARG A 26 9.831 -17.702 -30.232 1.00 35.50 C ATOM 416 CD ARG A 26 9.154 -19.012 -30.642 1.00 33.14 C ATOM 417 NE ARG A 26 9.257 -20.000 -29.544 1.00 53.23 N ATOM 418 CZ ARG A 26 10.328 -20.775 -29.329 1.00 45.31 C ATOM 419 NH1 ARG A 26 11.395 -20.681 -30.134 1.00 63.24 N ATOM 420 NH2 ARG A 26 10.333 -21.643 -28.308 1.00 64.15 N ATOM 0 H ARG A 26 5.694 -16.989 -29.672 1.00 5.42 H new ATOM 0 HA ARG A 26 7.689 -17.684 -28.958 1.00 62.23 H new ATOM 0 HB2 ARG A 26 8.436 -16.487 -31.341 1.00 34.31 H new ATOM 0 HB3 ARG A 26 9.395 -15.590 -30.180 1.00 34.31 H new ATOM 0 HG2 ARG A 26 10.696 -17.521 -30.869 1.00 35.50 H new ATOM 0 HG3 ARG A 26 10.200 -17.783 -29.209 1.00 35.50 H new ATOM 0 HD2 ARG A 26 8.106 -18.830 -30.882 1.00 33.14 H new ATOM 0 HD3 ARG A 26 9.623 -19.407 -31.543 1.00 33.14 H new ATOM 0 HE ARG A 26 8.462 -20.096 -28.912 1.00 53.23 H new ATOM 0 HH11 ARG A 26 11.391 -20.019 -30.910 1.00 63.24 H new ATOM 0 HH12 ARG A 26 12.211 -21.271 -29.970 1.00 63.24 H new ATOM 0 HH21 ARG A 26 9.521 -21.714 -27.695 1.00 64.15 H new ATOM 0 HH22 ARG A 26 11.149 -22.233 -28.144 1.00 64.15 H new ATOM 434 N TYR A 27 7.232 -14.656 -28.056 1.00 54.21 N ATOM 435 CA TYR A 27 7.389 -13.683 -26.988 1.00 43.24 C ATOM 436 C TYR A 27 7.511 -14.375 -25.629 1.00 71.03 C ATOM 437 O TYR A 27 8.581 -14.865 -25.272 1.00 1.44 O ATOM 438 CB TYR A 27 6.118 -12.832 -27.002 1.00 52.01 C ATOM 439 CG TYR A 27 4.852 -13.611 -27.366 1.00 0.42 C ATOM 440 CD1 TYR A 27 4.788 -14.970 -27.136 1.00 50.21 C ATOM 441 CD2 TYR A 27 3.774 -12.953 -27.924 1.00 21.52 C ATOM 442 CE1 TYR A 27 3.597 -15.703 -27.478 1.00 54.45 C ATOM 443 CE2 TYR A 27 2.583 -13.686 -28.266 1.00 73.22 C ATOM 444 CZ TYR A 27 2.553 -15.025 -28.027 1.00 12.33 C ATOM 445 OH TYR A 27 1.428 -15.717 -28.350 1.00 54.30 O ATOM 0 H TYR A 27 6.485 -14.446 -28.718 1.00 54.21 H new ATOM 0 HA TYR A 27 8.291 -13.090 -27.139 1.00 43.24 H new ATOM 0 HB2 TYR A 27 5.984 -12.380 -26.019 1.00 52.01 H new ATOM 0 HB3 TYR A 27 6.247 -12.016 -27.713 1.00 52.01 H new ATOM 0 HD1 TYR A 27 5.632 -15.484 -26.699 1.00 50.21 H new ATOM 0 HD2 TYR A 27 3.824 -11.889 -28.104 1.00 21.52 H new ATOM 0 HE1 TYR A 27 3.534 -16.767 -27.303 1.00 54.45 H new ATOM 0 HE2 TYR A 27 1.732 -13.184 -28.703 1.00 73.22 H new ATOM 0 HH TYR A 27 1.385 -16.539 -27.818 1.00 54.30 H new ATOM 455 N LYS A 28 6.399 -14.394 -24.909 1.00 1.40 N ATOM 456 CA LYS A 28 6.368 -15.018 -23.597 1.00 53.41 C ATOM 457 C LYS A 28 5.156 -14.500 -22.820 1.00 34.11 C ATOM 458 O LYS A 28 5.301 -13.697 -21.900 1.00 14.22 O ATOM 459 CB LYS A 28 7.699 -14.808 -22.872 1.00 55.00 C ATOM 460 CG LYS A 28 8.578 -16.056 -22.969 1.00 23.00 C ATOM 461 CD LYS A 28 10.060 -15.679 -23.024 1.00 62.32 C ATOM 462 CE LYS A 28 10.806 -16.537 -24.048 1.00 61.12 C ATOM 463 NZ LYS A 28 12.106 -16.984 -23.501 1.00 24.33 N ATOM 0 H LYS A 28 5.513 -13.987 -25.209 1.00 1.40 H new ATOM 0 HA LYS A 28 6.250 -16.097 -23.691 1.00 53.41 H new ATOM 0 HB2 LYS A 28 8.222 -13.955 -23.305 1.00 55.00 H new ATOM 0 HB3 LYS A 28 7.513 -14.570 -21.825 1.00 55.00 H new ATOM 0 HG2 LYS A 28 8.395 -16.702 -22.110 1.00 23.00 H new ATOM 0 HG3 LYS A 28 8.311 -16.625 -23.859 1.00 23.00 H new ATOM 0 HD2 LYS A 28 10.162 -14.625 -23.284 1.00 62.32 H new ATOM 0 HD3 LYS A 28 10.509 -15.809 -22.039 1.00 62.32 H new ATOM 0 HE2 LYS A 28 10.200 -17.403 -24.316 1.00 61.12 H new ATOM 0 HE3 LYS A 28 10.967 -15.965 -24.962 1.00 61.12 H new ATOM 0 HZ1 LYS A 28 12.599 -17.565 -24.209 1.00 24.33 H new ATOM 0 HZ2 LYS A 28 12.688 -16.154 -23.268 1.00 24.33 H new ATOM 0 HZ3 LYS A 28 11.946 -17.547 -22.642 1.00 24.33 H new ATOM 477 N GLN A 29 3.988 -14.982 -23.219 1.00 15.34 N ATOM 478 CA GLN A 29 2.751 -14.578 -22.571 1.00 1.21 C ATOM 479 C GLN A 29 2.969 -14.416 -21.065 1.00 72.41 C ATOM 480 O GLN A 29 3.493 -15.316 -20.410 1.00 72.12 O ATOM 481 CB GLN A 29 1.629 -15.578 -22.859 1.00 4.43 C ATOM 482 CG GLN A 29 0.366 -15.226 -22.071 1.00 52.31 C ATOM 483 CD GLN A 29 0.497 -15.649 -20.607 1.00 33.43 C ATOM 484 OE1 GLN A 29 1.339 -16.452 -20.239 1.00 1.54 O ATOM 485 NE2 GLN A 29 -0.381 -15.068 -19.795 1.00 13.54 N ATOM 0 H GLN A 29 3.872 -15.648 -23.983 1.00 15.34 H new ATOM 0 HA GLN A 29 2.447 -13.614 -22.980 1.00 1.21 H new ATOM 0 HB2 GLN A 29 1.407 -15.583 -23.926 1.00 4.43 H new ATOM 0 HB3 GLN A 29 1.957 -16.584 -22.597 1.00 4.43 H new ATOM 0 HG2 GLN A 29 0.185 -14.153 -22.128 1.00 52.31 H new ATOM 0 HG3 GLN A 29 -0.496 -15.719 -22.520 1.00 52.31 H new ATOM 0 HE21 GLN A 29 -1.060 -14.404 -20.169 1.00 13.54 H new ATOM 0 HE22 GLN A 29 -0.376 -15.286 -18.799 1.00 13.54 H new ATOM 494 N ILE A 30 2.555 -13.263 -20.560 1.00 24.41 N ATOM 495 CA ILE A 30 2.699 -12.973 -19.143 1.00 53.35 C ATOM 496 C ILE A 30 1.357 -12.492 -18.588 1.00 34.44 C ATOM 497 O ILE A 30 1.272 -12.078 -17.433 1.00 35.25 O ATOM 498 CB ILE A 30 3.848 -11.989 -18.912 1.00 33.21 C ATOM 499 CG1 ILE A 30 5.199 -12.647 -19.201 1.00 13.33 C ATOM 500 CG2 ILE A 30 3.788 -11.398 -17.502 1.00 34.10 C ATOM 501 CD1 ILE A 30 6.008 -11.820 -20.202 1.00 72.02 C ATOM 0 H ILE A 30 2.120 -12.519 -21.106 1.00 24.41 H new ATOM 0 HA ILE A 30 2.967 -13.875 -18.594 1.00 53.35 H new ATOM 0 HB ILE A 30 3.736 -11.162 -19.613 1.00 33.21 H new ATOM 0 HG12 ILE A 30 5.761 -12.754 -18.273 1.00 13.33 H new ATOM 0 HG13 ILE A 30 5.042 -13.651 -19.596 1.00 13.33 H new ATOM 0 HG21 ILE A 30 4.615 -10.702 -17.364 1.00 34.10 H new ATOM 0 HG22 ILE A 30 2.844 -10.870 -17.369 1.00 34.10 H new ATOM 0 HG23 ILE A 30 3.862 -12.200 -16.768 1.00 34.10 H new ATOM 0 HD11 ILE A 30 6.964 -12.309 -20.390 1.00 72.02 H new ATOM 0 HD12 ILE A 30 5.453 -11.736 -21.137 1.00 72.02 H new ATOM 0 HD13 ILE A 30 6.184 -10.825 -19.794 1.00 72.02 H new ATOM 513 N GLY A 31 0.341 -12.564 -19.436 1.00 4.21 N ATOM 514 CA GLY A 31 -0.993 -12.141 -19.044 1.00 25.41 C ATOM 515 C GLY A 31 -1.760 -11.569 -20.238 1.00 25.41 C ATOM 516 O GLY A 31 -1.345 -10.572 -20.827 1.00 24.51 O ATOM 0 H GLY A 31 0.415 -12.909 -20.393 1.00 4.21 H new ATOM 0 HA2 GLY A 31 -1.539 -12.988 -18.628 1.00 25.41 H new ATOM 0 HA3 GLY A 31 -0.924 -11.389 -18.258 1.00 25.41 H new ATOM 520 N THR A 32 -2.865 -12.225 -20.559 1.00 60.15 N ATOM 521 CA THR A 32 -3.694 -11.794 -21.673 1.00 23.35 C ATOM 522 C THR A 32 -4.632 -10.668 -21.234 1.00 72.41 C ATOM 523 O THR A 32 -5.361 -10.809 -20.253 1.00 60.42 O ATOM 524 CB THR A 32 -4.429 -13.021 -22.217 1.00 42.31 C ATOM 525 OG1 THR A 32 -4.968 -13.646 -21.056 1.00 31.21 O ATOM 526 CG2 THR A 32 -3.474 -14.067 -22.794 1.00 64.34 C ATOM 0 H THR A 32 -3.206 -13.051 -20.068 1.00 60.15 H new ATOM 0 HA THR A 32 -3.090 -11.376 -22.478 1.00 23.35 H new ATOM 0 HB THR A 32 -5.134 -12.709 -22.987 1.00 42.31 H new ATOM 0 HG1 THR A 32 -5.207 -12.961 -20.397 1.00 31.21 H new ATOM 0 HG21 THR A 32 -4.047 -14.917 -23.166 1.00 64.34 H new ATOM 0 HG22 THR A 32 -2.904 -13.627 -23.612 1.00 64.34 H new ATOM 0 HG23 THR A 32 -2.790 -14.404 -22.015 1.00 64.34 H new ATOM 534 N CYS A 33 -4.584 -9.576 -21.982 1.00 60.12 N ATOM 535 CA CYS A 33 -5.421 -8.427 -21.683 1.00 42.51 C ATOM 536 C CYS A 33 -6.548 -8.371 -22.716 1.00 41.03 C ATOM 537 O CYS A 33 -6.882 -9.383 -23.330 1.00 53.03 O ATOM 538 CB CYS A 33 -4.610 -7.129 -21.653 1.00 31.34 C ATOM 539 SG CYS A 33 -2.957 -7.275 -20.881 1.00 71.53 S ATOM 0 H CYS A 33 -3.978 -9.463 -22.795 1.00 60.12 H new ATOM 0 HA CYS A 33 -5.848 -8.535 -20.686 1.00 42.51 H new ATOM 0 HB2 CYS A 33 -4.488 -6.770 -22.675 1.00 31.34 H new ATOM 0 HB3 CYS A 33 -5.181 -6.372 -21.115 1.00 31.34 H new ATOM 544 N GLY A 34 -7.102 -7.178 -22.876 1.00 74.45 N ATOM 545 CA GLY A 34 -8.185 -6.978 -23.825 1.00 1.32 C ATOM 546 C GLY A 34 -7.708 -7.213 -25.259 1.00 61.23 C ATOM 547 O GLY A 34 -6.529 -7.036 -25.562 1.00 60.12 O ATOM 0 H GLY A 34 -6.822 -6.341 -22.365 1.00 74.45 H new ATOM 0 HA2 GLY A 34 -9.005 -7.658 -23.595 1.00 1.32 H new ATOM 0 HA3 GLY A 34 -8.575 -5.965 -23.729 1.00 1.32 H new ATOM 551 N LEU A 35 -8.649 -7.609 -26.104 1.00 45.24 N ATOM 552 CA LEU A 35 -8.339 -7.870 -27.500 1.00 31.42 C ATOM 553 C LEU A 35 -7.868 -9.318 -27.650 1.00 64.14 C ATOM 554 O LEU A 35 -6.960 -9.756 -26.945 1.00 44.45 O ATOM 555 CB LEU A 35 -7.340 -6.840 -28.029 1.00 43.12 C ATOM 556 CG LEU A 35 -7.560 -5.396 -27.573 1.00 70.12 C ATOM 557 CD1 LEU A 35 -6.251 -4.767 -27.092 1.00 20.41 C ATOM 558 CD2 LEU A 35 -8.222 -4.568 -28.676 1.00 53.20 C ATOM 0 H LEU A 35 -9.626 -7.755 -25.849 1.00 45.24 H new ATOM 0 HA LEU A 35 -9.231 -7.759 -28.116 1.00 31.42 H new ATOM 0 HB2 LEU A 35 -6.338 -7.147 -27.727 1.00 43.12 H new ATOM 0 HB3 LEU A 35 -7.366 -6.864 -29.118 1.00 43.12 H new ATOM 0 HG LEU A 35 -8.243 -5.406 -26.724 1.00 70.12 H new ATOM 0 HD11 LEU A 35 -6.436 -3.741 -26.774 1.00 20.41 H new ATOM 0 HD12 LEU A 35 -5.858 -5.342 -26.254 1.00 20.41 H new ATOM 0 HD13 LEU A 35 -5.526 -4.769 -27.906 1.00 20.41 H new ATOM 0 HD21 LEU A 35 -8.367 -3.546 -28.326 1.00 53.20 H new ATOM 0 HD22 LEU A 35 -7.583 -4.562 -29.559 1.00 53.20 H new ATOM 0 HD23 LEU A 35 -9.188 -5.005 -28.929 1.00 53.20 H new ATOM 570 N PRO A 36 -8.523 -10.040 -28.598 1.00 62.35 N ATOM 571 CA PRO A 36 -8.180 -11.430 -28.851 1.00 12.53 C ATOM 572 C PRO A 36 -6.866 -11.538 -29.627 1.00 31.02 C ATOM 573 O PRO A 36 -6.858 -11.461 -30.854 1.00 61.34 O ATOM 574 CB PRO A 36 -9.368 -11.996 -29.611 1.00 41.25 C ATOM 575 CG PRO A 36 -10.121 -10.796 -30.162 1.00 12.44 C ATOM 576 CD PRO A 36 -9.603 -9.555 -29.452 1.00 73.12 C ATOM 0 HA PRO A 36 -8.005 -11.994 -27.935 1.00 12.53 H new ATOM 0 HB2 PRO A 36 -9.039 -12.654 -30.416 1.00 41.25 H new ATOM 0 HB3 PRO A 36 -10.005 -12.589 -28.955 1.00 41.25 H new ATOM 0 HG2 PRO A 36 -9.970 -10.711 -31.238 1.00 12.44 H new ATOM 0 HG3 PRO A 36 -11.193 -10.910 -29.999 1.00 12.44 H new ATOM 0 HD2 PRO A 36 -9.242 -8.813 -30.164 1.00 73.12 H new ATOM 0 HD3 PRO A 36 -10.388 -9.078 -28.865 1.00 73.12 H new ATOM 584 N GLY A 37 -5.787 -11.715 -28.879 1.00 20.03 N ATOM 585 CA GLY A 37 -4.470 -11.835 -29.481 1.00 72.12 C ATOM 586 C GLY A 37 -3.475 -10.880 -28.819 1.00 21.35 C ATOM 587 O GLY A 37 -2.292 -10.878 -29.157 1.00 54.40 O ATOM 0 H GLY A 37 -5.798 -11.778 -27.861 1.00 20.03 H new ATOM 0 HA2 GLY A 37 -4.114 -12.861 -29.384 1.00 72.12 H new ATOM 0 HA3 GLY A 37 -4.533 -11.619 -30.547 1.00 72.12 H new ATOM 591 N THR A 38 -3.990 -10.093 -27.886 1.00 55.32 N ATOM 592 CA THR A 38 -3.162 -9.136 -27.173 1.00 42.51 C ATOM 593 C THR A 38 -2.871 -9.634 -25.756 1.00 43.32 C ATOM 594 O THR A 38 -3.747 -9.609 -24.893 1.00 40.13 O ATOM 595 CB THR A 38 -3.870 -7.780 -27.207 1.00 43.41 C ATOM 596 OG1 THR A 38 -4.055 -7.520 -28.596 1.00 13.42 O ATOM 597 CG2 THR A 38 -2.970 -6.637 -26.731 1.00 70.21 C ATOM 0 H THR A 38 -4.971 -10.099 -27.607 1.00 55.32 H new ATOM 0 HA THR A 38 -2.189 -9.023 -27.650 1.00 42.51 H new ATOM 0 HB THR A 38 -4.764 -7.822 -26.584 1.00 43.41 H new ATOM 0 HG1 THR A 38 -4.361 -6.597 -28.718 1.00 13.42 H new ATOM 0 HG21 THR A 38 -3.521 -5.698 -26.775 1.00 70.21 H new ATOM 0 HG22 THR A 38 -2.655 -6.825 -25.705 1.00 70.21 H new ATOM 0 HG23 THR A 38 -2.092 -6.573 -27.374 1.00 70.21 H new ATOM 605 N LYS A 39 -1.637 -10.074 -25.560 1.00 63.41 N ATOM 606 CA LYS A 39 -1.219 -10.578 -24.263 1.00 11.45 C ATOM 607 C LYS A 39 0.109 -9.927 -23.871 1.00 42.24 C ATOM 608 O LYS A 39 0.725 -9.231 -24.678 1.00 12.04 O ATOM 609 CB LYS A 39 -1.176 -12.107 -24.270 1.00 11.05 C ATOM 610 CG LYS A 39 -0.666 -12.635 -25.612 1.00 71.00 C ATOM 611 CD LYS A 39 0.584 -13.497 -25.423 1.00 41.51 C ATOM 612 CE LYS A 39 0.365 -14.908 -25.971 1.00 30.34 C ATOM 613 NZ LYS A 39 -0.568 -15.661 -25.103 1.00 73.42 N ATOM 0 H LYS A 39 -0.913 -10.092 -26.278 1.00 63.41 H new ATOM 0 HA LYS A 39 -1.946 -10.307 -23.497 1.00 11.45 H new ATOM 0 HB2 LYS A 39 -0.529 -12.460 -23.467 1.00 11.05 H new ATOM 0 HB3 LYS A 39 -2.172 -12.503 -24.074 1.00 11.05 H new ATOM 0 HG2 LYS A 39 -1.447 -13.222 -26.096 1.00 71.00 H new ATOM 0 HG3 LYS A 39 -0.439 -11.799 -26.273 1.00 71.00 H new ATOM 0 HD2 LYS A 39 1.430 -13.033 -25.930 1.00 41.51 H new ATOM 0 HD3 LYS A 39 0.837 -13.550 -24.364 1.00 41.51 H new ATOM 0 HE2 LYS A 39 -0.035 -14.853 -26.984 1.00 30.34 H new ATOM 0 HE3 LYS A 39 1.318 -15.433 -26.032 1.00 30.34 H new ATOM 0 HZ1 LYS A 39 -0.063 -16.451 -24.653 1.00 73.42 H new ATOM 0 HZ2 LYS A 39 -0.946 -15.029 -24.369 1.00 73.42 H new ATOM 0 HZ3 LYS A 39 -1.352 -16.033 -25.676 1.00 73.42 H new ATOM 627 N CYS A 40 0.512 -10.176 -22.634 1.00 70.21 N ATOM 628 CA CYS A 40 1.756 -9.623 -22.126 1.00 60.22 C ATOM 629 C CYS A 40 2.918 -10.379 -22.775 1.00 13.51 C ATOM 630 O CYS A 40 3.308 -11.446 -22.305 1.00 22.02 O ATOM 631 CB CYS A 40 1.819 -9.682 -20.599 1.00 1.23 C ATOM 632 SG CYS A 40 0.733 -8.486 -19.739 1.00 74.13 S ATOM 0 H CYS A 40 -0.001 -10.754 -21.968 1.00 70.21 H new ATOM 0 HA CYS A 40 1.821 -8.566 -22.386 1.00 60.22 H new ATOM 0 HB2 CYS A 40 1.554 -10.689 -20.277 1.00 1.23 H new ATOM 0 HB3 CYS A 40 2.848 -9.508 -20.285 1.00 1.23 H new ATOM 637 N CYS A 41 3.437 -9.795 -23.845 1.00 4.23 N ATOM 638 CA CYS A 41 4.547 -10.399 -24.563 1.00 34.54 C ATOM 639 C CYS A 41 5.707 -9.402 -24.583 1.00 35.12 C ATOM 640 O CYS A 41 5.489 -8.192 -24.609 1.00 53.30 O ATOM 641 CB CYS A 41 4.140 -10.830 -25.973 1.00 73.42 C ATOM 642 SG CYS A 41 2.758 -9.874 -26.699 1.00 64.41 S ATOM 0 H CYS A 41 3.110 -8.910 -24.232 1.00 4.23 H new ATOM 0 HA CYS A 41 4.862 -11.309 -24.052 1.00 34.54 H new ATOM 0 HB2 CYS A 41 5.007 -10.744 -26.628 1.00 73.42 H new ATOM 0 HB3 CYS A 41 3.862 -11.884 -25.950 1.00 73.42 H new ATOM 647 N LYS A 42 6.914 -9.947 -24.570 1.00 21.11 N ATOM 648 CA LYS A 42 8.109 -9.120 -24.586 1.00 73.25 C ATOM 649 C LYS A 42 8.078 -8.212 -25.818 1.00 24.52 C ATOM 650 O LYS A 42 7.665 -7.057 -25.732 1.00 24.14 O ATOM 651 CB LYS A 42 9.364 -9.990 -24.495 1.00 31.25 C ATOM 652 CG LYS A 42 9.389 -10.780 -23.185 1.00 34.35 C ATOM 653 CD LYS A 42 10.090 -9.988 -22.079 1.00 55.33 C ATOM 654 CE LYS A 42 10.541 -10.910 -20.945 1.00 62.13 C ATOM 655 NZ LYS A 42 10.047 -10.410 -19.643 1.00 24.23 N ATOM 0 H LYS A 42 7.091 -10.951 -24.549 1.00 21.11 H new ATOM 0 HA LYS A 42 8.135 -8.471 -23.711 1.00 73.25 H new ATOM 0 HB2 LYS A 42 9.396 -10.678 -25.340 1.00 31.25 H new ATOM 0 HB3 LYS A 42 10.252 -9.362 -24.562 1.00 31.25 H new ATOM 0 HG2 LYS A 42 8.370 -11.015 -22.879 1.00 34.35 H new ATOM 0 HG3 LYS A 42 9.902 -11.729 -23.339 1.00 34.35 H new ATOM 0 HD2 LYS A 42 10.953 -9.465 -22.492 1.00 55.33 H new ATOM 0 HD3 LYS A 42 9.414 -9.228 -21.687 1.00 55.33 H new ATOM 0 HE2 LYS A 42 10.168 -11.919 -21.119 1.00 62.13 H new ATOM 0 HE3 LYS A 42 11.629 -10.971 -20.929 1.00 62.13 H new ATOM 0 HZ1 LYS A 42 10.362 -11.047 -18.884 1.00 24.23 H new ATOM 0 HZ2 LYS A 42 10.423 -9.456 -19.472 1.00 24.23 H new ATOM 0 HZ3 LYS A 42 9.008 -10.375 -19.656 1.00 24.23 H new ATOM 669 N LYS A 43 8.521 -8.770 -26.935 1.00 41.22 N ATOM 670 CA LYS A 43 8.550 -8.025 -28.183 1.00 31.14 C ATOM 671 C LYS A 43 9.450 -8.751 -29.184 1.00 72.35 C ATOM 672 O LYS A 43 9.035 -9.029 -30.309 1.00 23.44 O ATOM 673 CB LYS A 43 8.958 -6.572 -27.930 1.00 30.31 C ATOM 674 CG LYS A 43 9.850 -6.049 -29.058 1.00 22.44 C ATOM 675 CD LYS A 43 10.277 -4.604 -28.794 1.00 14.22 C ATOM 676 CE LYS A 43 9.312 -3.618 -29.456 1.00 71.22 C ATOM 677 NZ LYS A 43 9.627 -2.231 -29.048 1.00 44.24 N ATOM 0 H LYS A 43 8.863 -9.729 -27.002 1.00 41.22 H new ATOM 0 HA LYS A 43 7.554 -7.980 -28.623 1.00 31.14 H new ATOM 0 HB2 LYS A 43 8.067 -5.949 -27.848 1.00 30.31 H new ATOM 0 HB3 LYS A 43 9.487 -6.499 -26.980 1.00 30.31 H new ATOM 0 HG2 LYS A 43 10.733 -6.682 -29.151 1.00 22.44 H new ATOM 0 HG3 LYS A 43 9.315 -6.106 -30.006 1.00 22.44 H new ATOM 0 HD2 LYS A 43 10.310 -4.421 -27.720 1.00 14.22 H new ATOM 0 HD3 LYS A 43 11.285 -4.443 -29.176 1.00 14.22 H new ATOM 0 HE2 LYS A 43 9.378 -3.708 -30.540 1.00 71.22 H new ATOM 0 HE3 LYS A 43 8.287 -3.861 -29.178 1.00 71.22 H new ATOM 0 HZ1 LYS A 43 8.963 -1.575 -29.506 1.00 44.24 H new ATOM 0 HZ2 LYS A 43 9.541 -2.145 -28.015 1.00 44.24 H new ATOM 0 HZ3 LYS A 43 10.599 -1.997 -29.336 1.00 44.24 H new ATOM 691 N PRO A 44 10.697 -9.045 -28.729 1.00 21.21 N ATOM 692 CA PRO A 44 11.659 -9.734 -29.573 1.00 0.45 C ATOM 693 C PRO A 44 11.316 -11.220 -29.695 1.00 41.33 C ATOM 694 O PRO A 44 12.205 -12.070 -29.668 1.00 13.30 O ATOM 695 CB PRO A 44 13.007 -9.487 -28.914 1.00 73.42 C ATOM 696 CG PRO A 44 12.702 -9.069 -27.485 1.00 43.20 C ATOM 697 CD PRO A 44 11.223 -8.731 -27.403 1.00 74.15 C ATOM 0 HA PRO A 44 11.659 -9.366 -30.599 1.00 0.45 H new ATOM 0 HB2 PRO A 44 13.623 -10.386 -28.935 1.00 73.42 H new ATOM 0 HB3 PRO A 44 13.561 -8.709 -29.439 1.00 73.42 H new ATOM 0 HG2 PRO A 44 12.949 -9.873 -26.791 1.00 43.20 H new ATOM 0 HG3 PRO A 44 13.307 -8.207 -27.202 1.00 43.20 H new ATOM 0 HD2 PRO A 44 10.725 -9.317 -26.630 1.00 74.15 H new ATOM 0 HD3 PRO A 44 11.070 -7.681 -27.155 1.00 74.15 H new TER 705 PRO A 44