USER MOD reduce.3.24.130724 H: found=0, std=0, add=382, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 373 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 16 TYR OH : rot 15:sc= -0.604 USER MOD Set 1.2: A 21 ASN : amide:sc= -5.46! C(o=-6.1!,f=-8.9!) USER MOD Set 2.1: A 9 CYS SG : rot 139:sc= 0.682 USER MOD Set 2.2: A 12 CYS SG : rot -106:sc= -0.499 USER MOD Set 2.3: A 23 MET CE :methyl -133:sc= -0.0199 (180deg=-0.0419) USER MOD Set 2.4: A 34 HIS : no HD1:sc= -2.35 K(o=-2.9,f=-7.6!) USER MOD Set 2.5: A 37 CYS SG : rot 137:sc= -0.711 USER MOD Set 3.1: A 10 THR OG1 : rot 143:sc= 0.0977 USER MOD Set 3.2: A 26 CYS SG : rot 161:sc= 0.406 USER MOD Set 3.3: A 29 CYS SG : rot -32:sc= 0.572 USER MOD Set 3.4: A 33 TYR OH : rot 180:sc= -0.0242 USER MOD Set 3.5: A 55 CYS SG : rot -126:sc= 0.675 USER MOD Set 3.6: A 57 GLN : amide:sc= 0 X(o=0.54,f=0.28) USER MOD Set 3.7: A 58 CYS SG : rot 87:sc= -1.19 USER MOD Single : A 13 GLN : amide:sc= -0.0367 K(o=-0.037,f=-1.5!) USER MOD Single : A 17 SER OG : rot 180:sc= -0.301 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 35 GLN : amide:sc= -2.74 K(o=-2.7,f=-8.5!) USER MOD Single : A 38 HIS : no HE2:sc= 0.17 K(o=0.17,f=-11!) USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 HIS : no HD1:sc= -0.0221 X(o=-0.022,f=-0.022) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -12.016 -0.454 -3.744 1.00 0.00 N ATOM 60 CA GLY A 7 -10.574 -0.510 -3.899 1.00 0.00 C ATOM 61 C GLY A 7 -10.152 -1.297 -5.123 1.00 0.00 C ATOM 62 O GLY A 7 -9.606 -2.394 -5.007 1.00 0.00 O ATOM 0 HA2 GLY A 7 -10.180 0.504 -3.969 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -10.134 -0.962 -3.010 1.00 0.00 H new ATOM 66 N VAL A 8 -10.408 -0.738 -6.302 1.00 0.00 N ATOM 67 CA VAL A 8 -10.051 -1.395 -7.553 1.00 0.00 C ATOM 68 C VAL A 8 -8.728 -0.866 -8.094 1.00 0.00 C ATOM 69 O VAL A 8 -8.249 0.188 -7.673 1.00 0.00 O ATOM 70 CB VAL A 8 -11.144 -1.199 -8.621 1.00 0.00 C ATOM 71 CG1 VAL A 8 -11.177 -2.384 -9.575 1.00 0.00 C ATOM 72 CG2 VAL A 8 -12.501 -0.996 -7.963 1.00 0.00 C ATOM 0 H VAL A 8 -10.861 0.169 -6.416 1.00 0.00 H new ATOM 0 HA VAL A 8 -9.952 -2.458 -7.335 1.00 0.00 H new ATOM 0 HB VAL A 8 -10.908 -0.305 -9.198 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -11.955 -2.228 -10.322 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -10.211 -2.479 -10.071 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -11.389 -3.295 -9.016 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -13.261 -0.859 -8.732 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -12.748 -1.870 -7.360 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -12.467 -0.113 -7.325 1.00 0.00 H new ATOM 82 N CYS A 9 -8.140 -1.603 -9.030 1.00 0.00 N ATOM 83 CA CYS A 9 -6.871 -1.210 -9.630 1.00 0.00 C ATOM 84 C CYS A 9 -6.975 0.175 -10.263 1.00 0.00 C ATOM 85 O CYS A 9 -8.065 0.633 -10.608 1.00 0.00 O ATOM 86 CB CYS A 9 -6.441 -2.233 -10.683 1.00 0.00 C ATOM 87 SG CYS A 9 -4.702 -2.081 -11.202 1.00 0.00 S ATOM 0 H CYS A 9 -8.523 -2.477 -9.390 1.00 0.00 H new ATOM 0 HA CYS A 9 -6.120 -1.175 -8.841 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -6.605 -3.236 -10.288 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -7.081 -2.127 -11.559 1.00 0.00 H new ATOM 0 HG CYS A 9 -4.180 -3.265 -11.323 1.00 0.00 H new ATOM 92 N THR A 10 -5.832 0.838 -10.414 1.00 0.00 N ATOM 93 CA THR A 10 -5.794 2.169 -11.005 1.00 0.00 C ATOM 94 C THR A 10 -5.281 2.120 -12.439 1.00 0.00 C ATOM 95 O THR A 10 -5.251 3.137 -13.133 1.00 0.00 O ATOM 96 CB THR A 10 -4.903 3.122 -10.185 1.00 0.00 C ATOM 97 OG1 THR A 10 -5.274 3.072 -8.803 1.00 0.00 O ATOM 98 CG2 THR A 10 -5.023 4.550 -10.696 1.00 0.00 C ATOM 0 H THR A 10 -4.921 0.474 -10.135 1.00 0.00 H new ATOM 0 HA THR A 10 -6.817 2.546 -11.001 1.00 0.00 H new ATOM 0 HB THR A 10 -3.868 2.800 -10.295 1.00 0.00 H new ATOM 0 HG1 THR A 10 -4.471 3.140 -8.246 1.00 0.00 H new ATOM 0 HG21 THR A 10 -4.385 5.204 -10.102 1.00 0.00 H new ATOM 0 HG22 THR A 10 -4.712 4.590 -11.740 1.00 0.00 H new ATOM 0 HG23 THR A 10 -6.058 4.880 -10.613 1.00 0.00 H new ATOM 106 N ILE A 11 -4.878 0.932 -12.878 1.00 0.00 N ATOM 107 CA ILE A 11 -4.368 0.752 -14.232 1.00 0.00 C ATOM 108 C ILE A 11 -5.402 0.072 -15.123 1.00 0.00 C ATOM 109 O ILE A 11 -5.839 0.635 -16.127 1.00 0.00 O ATOM 110 CB ILE A 11 -3.073 -0.083 -14.238 1.00 0.00 C ATOM 111 CG1 ILE A 11 -1.961 0.657 -13.493 1.00 0.00 C ATOM 112 CG2 ILE A 11 -2.649 -0.390 -15.667 1.00 0.00 C ATOM 113 CD1 ILE A 11 -1.813 0.230 -12.049 1.00 0.00 C ATOM 0 H ILE A 11 -4.895 0.081 -12.316 1.00 0.00 H new ATOM 0 HA ILE A 11 -4.152 1.746 -14.624 1.00 0.00 H new ATOM 0 HB ILE A 11 -3.262 -1.026 -13.725 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -1.016 0.492 -14.011 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -2.161 1.728 -13.528 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -1.733 -0.980 -15.656 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -3.437 -0.953 -16.167 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -2.473 0.543 -16.203 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -1.006 0.796 -11.583 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -2.745 0.420 -11.516 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -1.581 -0.834 -12.006 1.00 0.00 H new ATOM 125 N CYS A 12 -5.792 -1.142 -14.747 1.00 0.00 N ATOM 126 CA CYS A 12 -6.777 -1.899 -15.511 1.00 0.00 C ATOM 127 C CYS A 12 -8.166 -1.761 -14.895 1.00 0.00 C ATOM 128 O CYS A 12 -9.162 -2.175 -15.488 1.00 0.00 O ATOM 129 CB CYS A 12 -6.379 -3.375 -15.573 1.00 0.00 C ATOM 130 SG CYS A 12 -6.410 -4.222 -13.960 1.00 0.00 S ATOM 0 H CYS A 12 -5.441 -1.622 -13.918 1.00 0.00 H new ATOM 0 HA CYS A 12 -6.806 -1.494 -16.523 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -7.052 -3.893 -16.256 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -5.376 -3.453 -15.993 1.00 0.00 H new ATOM 0 HG CYS A 12 -5.192 -4.425 -13.553 1.00 0.00 H new ATOM 135 N GLN A 13 -8.224 -1.175 -13.703 1.00 0.00 N ATOM 136 CA GLN A 13 -9.490 -0.983 -13.008 1.00 0.00 C ATOM 137 C GLN A 13 -10.222 -2.309 -12.831 1.00 0.00 C ATOM 138 O GLN A 13 -11.391 -2.437 -13.190 1.00 0.00 O ATOM 139 CB GLN A 13 -10.374 0.001 -13.776 1.00 0.00 C ATOM 140 CG GLN A 13 -9.946 1.452 -13.622 1.00 0.00 C ATOM 141 CD GLN A 13 -10.392 2.055 -12.305 1.00 0.00 C ATOM 142 OE1 GLN A 13 -11.355 1.594 -11.692 1.00 0.00 O ATOM 143 NE2 GLN A 13 -9.692 3.092 -11.861 1.00 0.00 N ATOM 0 H GLN A 13 -7.409 -0.825 -13.199 1.00 0.00 H new ATOM 0 HA GLN A 13 -9.274 -0.574 -12.021 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -10.362 -0.262 -14.834 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -11.403 -0.104 -13.433 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -8.861 1.517 -13.698 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -10.358 2.038 -14.444 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -8.901 3.442 -12.401 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -9.945 3.539 -10.980 1.00 0.00 H new ATOM 152 N GLU A 14 -9.523 -3.295 -12.275 1.00 0.00 N ATOM 153 CA GLU A 14 -10.107 -4.612 -12.052 1.00 0.00 C ATOM 154 C GLU A 14 -9.900 -5.062 -10.608 1.00 0.00 C ATOM 155 O GLU A 14 -8.798 -4.963 -10.069 1.00 0.00 O ATOM 156 CB GLU A 14 -9.493 -5.635 -13.009 1.00 0.00 C ATOM 157 CG GLU A 14 -9.782 -5.349 -14.473 1.00 0.00 C ATOM 158 CD GLU A 14 -11.207 -5.691 -14.863 1.00 0.00 C ATOM 159 OE1 GLU A 14 -12.128 -4.960 -14.442 1.00 0.00 O ATOM 160 OE2 GLU A 14 -11.401 -6.688 -15.590 1.00 0.00 O ATOM 0 H GLU A 14 -8.553 -3.206 -11.972 1.00 0.00 H new ATOM 0 HA GLU A 14 -11.178 -4.543 -12.243 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -8.414 -5.659 -12.858 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -9.872 -6.626 -12.760 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -9.596 -4.294 -14.677 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -9.092 -5.920 -15.094 1.00 0.00 H new ATOM 167 N GLU A 15 -10.967 -5.556 -9.989 1.00 0.00 N ATOM 168 CA GLU A 15 -10.903 -6.019 -8.608 1.00 0.00 C ATOM 169 C GLU A 15 -10.167 -7.353 -8.515 1.00 0.00 C ATOM 170 O GLU A 15 -9.602 -7.692 -7.475 1.00 0.00 O ATOM 171 CB GLU A 15 -12.311 -6.159 -8.027 1.00 0.00 C ATOM 172 CG GLU A 15 -12.873 -4.861 -7.472 1.00 0.00 C ATOM 173 CD GLU A 15 -13.939 -5.090 -6.418 1.00 0.00 C ATOM 174 OE1 GLU A 15 -13.601 -5.622 -5.340 1.00 0.00 O ATOM 175 OE2 GLU A 15 -15.110 -4.739 -6.671 1.00 0.00 O ATOM 0 H GLU A 15 -11.886 -5.646 -10.422 1.00 0.00 H new ATOM 0 HA GLU A 15 -10.352 -5.278 -8.029 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -12.980 -6.532 -8.803 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -12.295 -6.906 -7.234 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -12.062 -4.273 -7.042 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -13.294 -4.274 -8.288 1.00 0.00 H new ATOM 182 N TYR A 16 -10.179 -8.105 -9.610 1.00 0.00 N ATOM 183 CA TYR A 16 -9.516 -9.403 -9.653 1.00 0.00 C ATOM 184 C TYR A 16 -8.095 -9.307 -9.106 1.00 0.00 C ATOM 185 O TYR A 16 -7.307 -8.466 -9.537 1.00 0.00 O ATOM 186 CB TYR A 16 -9.488 -9.938 -11.085 1.00 0.00 C ATOM 187 CG TYR A 16 -8.219 -9.599 -11.834 1.00 0.00 C ATOM 188 CD1 TYR A 16 -7.844 -8.278 -12.043 1.00 0.00 C ATOM 189 CD2 TYR A 16 -7.394 -10.601 -12.331 1.00 0.00 C ATOM 190 CE1 TYR A 16 -6.685 -7.964 -12.727 1.00 0.00 C ATOM 191 CE2 TYR A 16 -6.233 -10.296 -13.015 1.00 0.00 C ATOM 192 CZ TYR A 16 -5.883 -8.976 -13.210 1.00 0.00 C ATOM 193 OH TYR A 16 -4.728 -8.668 -13.891 1.00 0.00 O ATOM 0 H TYR A 16 -10.640 -7.838 -10.480 1.00 0.00 H new ATOM 0 HA TYR A 16 -10.082 -10.092 -9.026 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -9.608 -11.021 -11.062 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -10.341 -9.535 -11.631 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -8.469 -7.483 -11.664 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -7.665 -11.635 -12.180 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -6.409 -6.931 -12.882 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -5.603 -11.087 -13.395 1.00 0.00 H new ATOM 0 HH TYR A 16 -4.501 -7.727 -13.741 1.00 0.00 H new ATOM 203 N SER A 17 -7.775 -10.177 -8.153 1.00 0.00 N ATOM 204 CA SER A 17 -6.450 -10.190 -7.544 1.00 0.00 C ATOM 205 C SER A 17 -5.941 -11.619 -7.380 1.00 0.00 C ATOM 206 O SER A 17 -6.396 -12.354 -6.504 1.00 0.00 O ATOM 207 CB SER A 17 -6.484 -9.490 -6.184 1.00 0.00 C ATOM 208 OG SER A 17 -7.458 -8.460 -6.164 1.00 0.00 O ATOM 0 H SER A 17 -8.415 -10.882 -7.786 1.00 0.00 H new ATOM 0 HA SER A 17 -5.769 -9.654 -8.204 1.00 0.00 H new ATOM 0 HB2 SER A 17 -6.704 -10.217 -5.403 1.00 0.00 H new ATOM 0 HB3 SER A 17 -5.502 -9.071 -5.963 1.00 0.00 H new ATOM 0 HG SER A 17 -7.461 -8.029 -5.284 1.00 0.00 H new ATOM 214 N GLU A 18 -4.995 -12.004 -8.231 1.00 0.00 N ATOM 215 CA GLU A 18 -4.425 -13.345 -8.181 1.00 0.00 C ATOM 216 C GLU A 18 -2.914 -13.302 -8.393 1.00 0.00 C ATOM 217 O GLU A 18 -2.434 -12.824 -9.420 1.00 0.00 O ATOM 218 CB GLU A 18 -5.074 -14.239 -9.240 1.00 0.00 C ATOM 219 CG GLU A 18 -4.577 -15.675 -9.212 1.00 0.00 C ATOM 220 CD GLU A 18 -5.419 -16.600 -10.069 1.00 0.00 C ATOM 221 OE1 GLU A 18 -5.404 -16.437 -11.308 1.00 0.00 O ATOM 222 OE2 GLU A 18 -6.092 -17.486 -9.503 1.00 0.00 O ATOM 0 H GLU A 18 -4.608 -11.407 -8.962 1.00 0.00 H new ATOM 0 HA GLU A 18 -4.625 -13.760 -7.193 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -6.154 -14.234 -9.095 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -4.883 -13.817 -10.227 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -3.544 -15.705 -9.558 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -4.579 -16.036 -8.184 1.00 0.00 H new ATOM 229 N ALA A 19 -2.170 -13.805 -7.412 1.00 0.00 N ATOM 230 CA ALA A 19 -0.715 -13.826 -7.491 1.00 0.00 C ATOM 231 C ALA A 19 -0.240 -14.696 -8.649 1.00 0.00 C ATOM 232 O ALA A 19 -0.939 -15.603 -9.103 1.00 0.00 O ATOM 233 CB ALA A 19 -0.123 -14.320 -6.180 1.00 0.00 C ATOM 0 H ALA A 19 -2.552 -14.203 -6.554 1.00 0.00 H new ATOM 0 HA ALA A 19 -0.371 -12.808 -7.672 1.00 0.00 H new ATOM 0 HB1 ALA A 19 0.965 -14.331 -6.253 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -0.426 -13.656 -5.371 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -0.483 -15.328 -5.975 1.00 0.00 H new ATOM 239 N PRO A 20 0.976 -14.416 -9.142 1.00 0.00 N ATOM 240 CA PRO A 20 1.816 -13.339 -8.610 1.00 0.00 C ATOM 241 C PRO A 20 1.259 -11.957 -8.933 1.00 0.00 C ATOM 242 O PRO A 20 1.838 -10.940 -8.553 1.00 0.00 O ATOM 243 CB PRO A 20 3.157 -13.553 -9.316 1.00 0.00 C ATOM 244 CG PRO A 20 2.810 -14.264 -10.579 1.00 0.00 C ATOM 245 CD PRO A 20 1.624 -15.129 -10.255 1.00 0.00 C ATOM 0 HA PRO A 20 1.881 -13.372 -7.522 1.00 0.00 H new ATOM 0 HB2 PRO A 20 3.653 -12.604 -9.519 1.00 0.00 H new ATOM 0 HB3 PRO A 20 3.838 -14.144 -8.703 1.00 0.00 H new ATOM 0 HG2 PRO A 20 2.571 -13.556 -11.372 1.00 0.00 H new ATOM 0 HG3 PRO A 20 3.648 -14.866 -10.931 1.00 0.00 H new ATOM 0 HD2 PRO A 20 0.956 -15.231 -11.110 1.00 0.00 H new ATOM 0 HD3 PRO A 20 1.927 -16.135 -9.965 1.00 0.00 H new ATOM 253 N ASN A 21 0.131 -11.927 -9.636 1.00 0.00 N ATOM 254 CA ASN A 21 -0.504 -10.669 -10.010 1.00 0.00 C ATOM 255 C ASN A 21 -1.526 -10.242 -8.961 1.00 0.00 C ATOM 256 O ASN A 21 -2.684 -9.976 -9.281 1.00 0.00 O ATOM 257 CB ASN A 21 -1.182 -10.802 -11.375 1.00 0.00 C ATOM 258 CG ASN A 21 -1.578 -9.459 -11.957 1.00 0.00 C ATOM 259 OD1 ASN A 21 -1.156 -8.410 -11.470 1.00 0.00 O ATOM 260 ND2 ASN A 21 -2.393 -9.485 -13.005 1.00 0.00 N ATOM 0 H ASN A 21 -0.362 -12.760 -9.958 1.00 0.00 H new ATOM 0 HA ASN A 21 0.270 -9.904 -10.069 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -0.507 -11.309 -12.065 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -2.069 -11.428 -11.278 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -2.694 -8.612 -13.439 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -2.718 -10.378 -13.376 1.00 0.00 H new ATOM 267 N GLU A 22 -1.088 -10.180 -7.707 1.00 0.00 N ATOM 268 CA GLU A 22 -1.966 -9.786 -6.611 1.00 0.00 C ATOM 269 C GLU A 22 -2.202 -8.278 -6.618 1.00 0.00 C ATOM 270 O GLU A 22 -1.656 -7.558 -7.453 1.00 0.00 O ATOM 271 CB GLU A 22 -1.367 -10.214 -5.270 1.00 0.00 C ATOM 272 CG GLU A 22 -1.827 -11.586 -4.807 1.00 0.00 C ATOM 273 CD GLU A 22 -1.043 -12.093 -3.613 1.00 0.00 C ATOM 274 OE1 GLU A 22 0.191 -12.242 -3.733 1.00 0.00 O ATOM 275 OE2 GLU A 22 -1.664 -12.341 -2.558 1.00 0.00 O ATOM 0 H GLU A 22 -0.132 -10.397 -7.425 1.00 0.00 H new ATOM 0 HA GLU A 22 -2.924 -10.286 -6.749 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.280 -10.213 -5.351 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -1.631 -9.477 -4.512 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -2.885 -11.542 -4.550 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -1.728 -12.295 -5.629 1.00 0.00 H new ATOM 282 N MET A 23 -3.018 -7.809 -5.680 1.00 0.00 N ATOM 283 CA MET A 23 -3.326 -6.387 -5.577 1.00 0.00 C ATOM 284 C MET A 23 -2.653 -5.773 -4.354 1.00 0.00 C ATOM 285 O MET A 23 -2.403 -6.457 -3.361 1.00 0.00 O ATOM 286 CB MET A 23 -4.839 -6.175 -5.502 1.00 0.00 C ATOM 287 CG MET A 23 -5.239 -4.727 -5.271 1.00 0.00 C ATOM 288 SD MET A 23 -7.026 -4.489 -5.284 1.00 0.00 S ATOM 289 CE MET A 23 -7.357 -4.503 -7.044 1.00 0.00 C ATOM 0 H MET A 23 -3.478 -8.392 -4.981 1.00 0.00 H new ATOM 0 HA MET A 23 -2.941 -5.892 -6.468 1.00 0.00 H new ATOM 0 HB2 MET A 23 -5.293 -6.525 -6.429 1.00 0.00 H new ATOM 0 HB3 MET A 23 -5.244 -6.788 -4.697 1.00 0.00 H new ATOM 0 HG2 MET A 23 -4.839 -4.392 -4.314 1.00 0.00 H new ATOM 0 HG3 MET A 23 -4.788 -4.102 -6.042 1.00 0.00 H new ATOM 0 HE1 MET A 23 -8.007 -3.666 -7.299 1.00 0.00 H new ATOM 0 HE2 MET A 23 -6.419 -4.413 -7.591 1.00 0.00 H new ATOM 0 HE3 MET A 23 -7.847 -5.438 -7.315 1.00 0.00 H new ATOM 299 N VAL A 24 -2.363 -4.478 -4.431 1.00 0.00 N ATOM 300 CA VAL A 24 -1.720 -3.771 -3.330 1.00 0.00 C ATOM 301 C VAL A 24 -2.286 -2.364 -3.175 1.00 0.00 C ATOM 302 O VAL A 24 -2.217 -1.551 -4.098 1.00 0.00 O ATOM 303 CB VAL A 24 -0.196 -3.680 -3.535 1.00 0.00 C ATOM 304 CG1 VAL A 24 0.460 -2.978 -2.356 1.00 0.00 C ATOM 305 CG2 VAL A 24 0.397 -5.066 -3.739 1.00 0.00 C ATOM 0 H VAL A 24 -2.563 -3.897 -5.245 1.00 0.00 H new ATOM 0 HA VAL A 24 -1.924 -4.343 -2.425 1.00 0.00 H new ATOM 0 HB VAL A 24 -0.001 -3.091 -4.431 1.00 0.00 H new ATOM 0 HG11 VAL A 24 1.536 -2.923 -2.518 1.00 0.00 H new ATOM 0 HG12 VAL A 24 0.055 -1.970 -2.261 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.259 -3.537 -1.442 1.00 0.00 H new ATOM 0 HG21 VAL A 24 1.474 -4.983 -3.882 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.194 -5.681 -2.863 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -0.052 -5.528 -4.619 1.00 0.00 H new ATOM 315 N ILE A 25 -2.845 -2.083 -2.003 1.00 0.00 N ATOM 316 CA ILE A 25 -3.421 -0.773 -1.727 1.00 0.00 C ATOM 317 C ILE A 25 -2.384 0.168 -1.124 1.00 0.00 C ATOM 318 O ILE A 25 -1.548 -0.244 -0.319 1.00 0.00 O ATOM 319 CB ILE A 25 -4.622 -0.877 -0.767 1.00 0.00 C ATOM 320 CG1 ILE A 25 -5.740 -1.705 -1.403 1.00 0.00 C ATOM 321 CG2 ILE A 25 -5.127 0.510 -0.398 1.00 0.00 C ATOM 322 CD1 ILE A 25 -6.395 -1.028 -2.586 1.00 0.00 C ATOM 0 H ILE A 25 -2.911 -2.745 -1.230 1.00 0.00 H new ATOM 0 HA ILE A 25 -3.762 -0.371 -2.681 1.00 0.00 H new ATOM 0 HB ILE A 25 -4.297 -1.378 0.145 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -5.333 -2.664 -1.723 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -6.499 -1.916 -0.649 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -5.975 0.420 0.280 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -4.329 1.070 0.091 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -5.439 1.036 -1.301 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -7.178 -1.672 -2.986 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -6.832 -0.081 -2.268 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -5.648 -0.842 -3.358 1.00 0.00 H new ATOM 334 N CYS A 26 -2.444 1.436 -1.518 1.00 0.00 N ATOM 335 CA CYS A 26 -1.511 2.438 -1.017 1.00 0.00 C ATOM 336 C CYS A 26 -1.964 2.974 0.338 1.00 0.00 C ATOM 337 O CYS A 26 -3.156 2.985 0.645 1.00 0.00 O ATOM 338 CB CYS A 26 -1.381 3.590 -2.016 1.00 0.00 C ATOM 339 SG CYS A 26 -0.124 4.828 -1.565 1.00 0.00 S ATOM 0 H CYS A 26 -3.130 1.794 -2.183 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.538 1.962 -0.893 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -1.137 3.181 -2.996 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -2.347 4.086 -2.109 1.00 0.00 H new ATOM 0 HG CYS A 26 0.202 5.518 -2.617 1.00 0.00 H new ATOM 344 N ASP A 27 -1.005 3.418 1.143 1.00 0.00 N ATOM 345 CA ASP A 27 -1.305 3.957 2.464 1.00 0.00 C ATOM 346 C ASP A 27 -1.539 5.463 2.397 1.00 0.00 C ATOM 347 O ASP A 27 -2.278 6.025 3.206 1.00 0.00 O ATOM 348 CB ASP A 27 -0.165 3.648 3.435 1.00 0.00 C ATOM 349 CG ASP A 27 -0.495 4.045 4.861 1.00 0.00 C ATOM 350 OD1 ASP A 27 -1.515 3.557 5.392 1.00 0.00 O ATOM 351 OD2 ASP A 27 0.267 4.842 5.446 1.00 0.00 O ATOM 0 H ASP A 27 -0.013 3.415 0.904 1.00 0.00 H new ATOM 0 HA ASP A 27 -2.218 3.482 2.824 1.00 0.00 H new ATOM 0 HB2 ASP A 27 0.059 2.582 3.400 1.00 0.00 H new ATOM 0 HB3 ASP A 27 0.734 4.173 3.114 1.00 0.00 H new ATOM 356 N LYS A 28 -0.903 6.112 1.428 1.00 0.00 N ATOM 357 CA LYS A 28 -1.040 7.553 1.253 1.00 0.00 C ATOM 358 C LYS A 28 -2.400 7.902 0.658 1.00 0.00 C ATOM 359 O LYS A 28 -3.263 8.458 1.338 1.00 0.00 O ATOM 360 CB LYS A 28 0.075 8.087 0.352 1.00 0.00 C ATOM 361 CG LYS A 28 0.225 9.598 0.400 1.00 0.00 C ATOM 362 CD LYS A 28 1.659 10.025 0.134 1.00 0.00 C ATOM 363 CE LYS A 28 1.870 11.498 0.446 1.00 0.00 C ATOM 364 NZ LYS A 28 3.238 11.954 0.076 1.00 0.00 N ATOM 0 H LYS A 28 -0.287 5.662 0.751 1.00 0.00 H new ATOM 0 HA LYS A 28 -0.961 8.022 2.234 1.00 0.00 H new ATOM 0 HB2 LYS A 28 1.019 7.627 0.645 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -0.123 7.782 -0.676 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -0.434 10.054 -0.339 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -0.090 9.965 1.377 1.00 0.00 H new ATOM 0 HD2 LYS A 28 2.337 9.423 0.739 1.00 0.00 H new ATOM 0 HD3 LYS A 28 1.909 9.834 -0.910 1.00 0.00 H new ATOM 0 HE2 LYS A 28 1.131 12.092 -0.092 1.00 0.00 H new ATOM 0 HE3 LYS A 28 1.705 11.671 1.509 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 3.341 12.963 0.305 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 3.943 11.405 0.608 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 3.387 11.813 -0.944 1.00 0.00 H new ATOM 378 N CYS A 29 -2.587 7.571 -0.615 1.00 0.00 N ATOM 379 CA CYS A 29 -3.842 7.848 -1.302 1.00 0.00 C ATOM 380 C CYS A 29 -4.896 6.800 -0.953 1.00 0.00 C ATOM 381 O CYS A 29 -5.995 7.133 -0.511 1.00 0.00 O ATOM 382 CB CYS A 29 -3.623 7.881 -2.816 1.00 0.00 C ATOM 383 SG CYS A 29 -2.634 6.491 -3.455 1.00 0.00 S ATOM 0 H CYS A 29 -1.884 7.110 -1.192 1.00 0.00 H new ATOM 0 HA CYS A 29 -4.200 8.823 -0.972 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -4.593 7.881 -3.313 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -3.129 8.816 -3.081 1.00 0.00 H new ATOM 0 HG CYS A 29 -1.772 6.122 -2.555 1.00 0.00 H new ATOM 388 N GLY A 30 -4.551 5.532 -1.154 1.00 0.00 N ATOM 389 CA GLY A 30 -5.477 4.456 -0.856 1.00 0.00 C ATOM 390 C GLY A 30 -5.814 3.625 -2.078 1.00 0.00 C ATOM 391 O GLY A 30 -6.354 2.525 -1.958 1.00 0.00 O ATOM 0 H GLY A 30 -3.647 5.231 -1.518 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -5.046 3.812 -0.090 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -6.394 4.875 -0.441 1.00 0.00 H new ATOM 395 N GLN A 31 -5.497 4.152 -3.256 1.00 0.00 N ATOM 396 CA GLN A 31 -5.771 3.451 -4.505 1.00 0.00 C ATOM 397 C GLN A 31 -5.036 2.116 -4.553 1.00 0.00 C ATOM 398 O GLN A 31 -4.015 1.933 -3.892 1.00 0.00 O ATOM 399 CB GLN A 31 -5.363 4.315 -5.699 1.00 0.00 C ATOM 400 CG GLN A 31 -6.060 5.666 -5.739 1.00 0.00 C ATOM 401 CD GLN A 31 -5.680 6.482 -6.959 1.00 0.00 C ATOM 402 OE1 GLN A 31 -6.213 6.275 -8.049 1.00 0.00 O ATOM 403 NE2 GLN A 31 -4.754 7.417 -6.781 1.00 0.00 N ATOM 0 H GLN A 31 -5.050 5.062 -3.372 1.00 0.00 H new ATOM 0 HA GLN A 31 -6.842 3.256 -4.556 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -4.285 4.472 -5.671 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -5.583 3.775 -6.620 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -7.139 5.514 -5.730 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -5.809 6.227 -4.839 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -4.338 7.554 -5.860 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -4.458 7.998 -7.566 1.00 0.00 H new ATOM 412 N GLY A 32 -5.563 1.184 -5.342 1.00 0.00 N ATOM 413 CA GLY A 32 -4.944 -0.123 -5.461 1.00 0.00 C ATOM 414 C GLY A 32 -4.110 -0.257 -6.720 1.00 0.00 C ATOM 415 O GLY A 32 -4.317 0.472 -7.690 1.00 0.00 O ATOM 0 H GLY A 32 -6.407 1.311 -5.900 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -4.314 -0.304 -4.590 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -5.718 -0.890 -5.459 1.00 0.00 H new ATOM 419 N TYR A 33 -3.163 -1.188 -6.704 1.00 0.00 N ATOM 420 CA TYR A 33 -2.291 -1.412 -7.851 1.00 0.00 C ATOM 421 C TYR A 33 -1.782 -2.850 -7.877 1.00 0.00 C ATOM 422 O TYR A 33 -1.089 -3.292 -6.960 1.00 0.00 O ATOM 423 CB TYR A 33 -1.110 -0.441 -7.817 1.00 0.00 C ATOM 424 CG TYR A 33 -1.521 1.012 -7.737 1.00 0.00 C ATOM 425 CD1 TYR A 33 -1.786 1.612 -6.512 1.00 0.00 C ATOM 426 CD2 TYR A 33 -1.647 1.783 -8.885 1.00 0.00 C ATOM 427 CE1 TYR A 33 -2.163 2.939 -6.433 1.00 0.00 C ATOM 428 CE2 TYR A 33 -2.022 3.111 -8.816 1.00 0.00 C ATOM 429 CZ TYR A 33 -2.279 3.684 -7.588 1.00 0.00 C ATOM 430 OH TYR A 33 -2.655 5.006 -7.515 1.00 0.00 O ATOM 0 H TYR A 33 -2.979 -1.800 -5.909 1.00 0.00 H new ATOM 0 HA TYR A 33 -2.872 -1.236 -8.756 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -0.480 -0.679 -6.960 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -0.503 -0.589 -8.710 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -1.696 1.031 -5.606 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -1.448 1.337 -9.848 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -2.366 3.390 -5.473 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -2.113 3.697 -9.719 1.00 0.00 H new ATOM 0 HH TYR A 33 -2.688 5.387 -8.417 1.00 0.00 H new ATOM 440 N HIS A 34 -2.131 -3.575 -8.934 1.00 0.00 N ATOM 441 CA HIS A 34 -1.709 -4.964 -9.081 1.00 0.00 C ATOM 442 C HIS A 34 -0.192 -5.060 -9.207 1.00 0.00 C ATOM 443 O HIS A 34 0.493 -4.048 -9.349 1.00 0.00 O ATOM 444 CB HIS A 34 -2.375 -5.594 -10.305 1.00 0.00 C ATOM 445 CG HIS A 34 -3.851 -5.793 -10.148 1.00 0.00 C ATOM 446 ND1 HIS A 34 -4.769 -5.391 -11.094 1.00 0.00 N ATOM 447 CD2 HIS A 34 -4.566 -6.358 -9.148 1.00 0.00 C ATOM 448 CE1 HIS A 34 -5.986 -5.698 -10.682 1.00 0.00 C ATOM 449 NE2 HIS A 34 -5.891 -6.286 -9.503 1.00 0.00 N ATOM 0 H HIS A 34 -2.705 -3.225 -9.701 1.00 0.00 H new ATOM 0 HA HIS A 34 -2.017 -5.508 -8.188 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -2.192 -4.961 -11.174 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -1.906 -6.557 -10.508 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -4.169 -6.786 -8.239 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -6.903 -5.502 -11.218 1.00 0.00 H new ATOM 0 HE2 HIS A 34 -6.674 -6.630 -8.947 1.00 0.00 H new ATOM 457 N GLN A 35 0.325 -6.283 -9.153 1.00 0.00 N ATOM 458 CA GLN A 35 1.762 -6.510 -9.259 1.00 0.00 C ATOM 459 C GLN A 35 2.216 -6.452 -10.713 1.00 0.00 C ATOM 460 O GLN A 35 3.331 -6.020 -11.010 1.00 0.00 O ATOM 461 CB GLN A 35 2.132 -7.864 -8.650 1.00 0.00 C ATOM 462 CG GLN A 35 1.938 -7.927 -7.144 1.00 0.00 C ATOM 463 CD GLN A 35 2.496 -9.199 -6.536 1.00 0.00 C ATOM 464 OE1 GLN A 35 1.748 -10.107 -6.173 1.00 0.00 O ATOM 465 NE2 GLN A 35 3.817 -9.271 -6.423 1.00 0.00 N ATOM 0 H GLN A 35 -0.229 -7.132 -9.037 1.00 0.00 H new ATOM 0 HA GLN A 35 2.271 -5.720 -8.707 1.00 0.00 H new ATOM 0 HB2 GLN A 35 1.528 -8.641 -9.119 1.00 0.00 H new ATOM 0 HB3 GLN A 35 3.173 -8.086 -8.883 1.00 0.00 H new ATOM 0 HG2 GLN A 35 2.422 -7.066 -6.683 1.00 0.00 H new ATOM 0 HG3 GLN A 35 0.875 -7.856 -6.915 1.00 0.00 H new ATOM 0 HE21 GLN A 35 4.399 -8.494 -6.737 1.00 0.00 H new ATOM 0 HE22 GLN A 35 4.250 -10.103 -6.022 1.00 0.00 H new ATOM 474 N LEU A 36 1.347 -6.890 -11.617 1.00 0.00 N ATOM 475 CA LEU A 36 1.659 -6.888 -13.042 1.00 0.00 C ATOM 476 C LEU A 36 1.295 -5.550 -13.678 1.00 0.00 C ATOM 477 O LEU A 36 1.781 -5.210 -14.757 1.00 0.00 O ATOM 478 CB LEU A 36 0.912 -8.021 -13.749 1.00 0.00 C ATOM 479 CG LEU A 36 1.344 -9.441 -13.382 1.00 0.00 C ATOM 480 CD1 LEU A 36 0.520 -10.464 -14.148 1.00 0.00 C ATOM 481 CD2 LEU A 36 2.828 -9.635 -13.656 1.00 0.00 C ATOM 0 H LEU A 36 0.421 -7.251 -11.389 1.00 0.00 H new ATOM 0 HA LEU A 36 2.732 -7.042 -13.154 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -0.151 -7.919 -13.533 1.00 0.00 H new ATOM 0 HB3 LEU A 36 1.032 -7.893 -14.825 1.00 0.00 H new ATOM 0 HG LEU A 36 1.170 -9.589 -12.316 1.00 0.00 H new ATOM 0 HD11 LEU A 36 0.841 -11.469 -13.874 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -0.534 -10.340 -13.901 1.00 0.00 H new ATOM 0 HD13 LEU A 36 0.662 -10.317 -15.219 1.00 0.00 H new ATOM 0 HD21 LEU A 36 3.118 -10.651 -13.389 1.00 0.00 H new ATOM 0 HD22 LEU A 36 3.028 -9.467 -14.714 1.00 0.00 H new ATOM 0 HD23 LEU A 36 3.404 -8.926 -13.061 1.00 0.00 H new ATOM 493 N CYS A 37 0.438 -4.793 -13.001 1.00 0.00 N ATOM 494 CA CYS A 37 0.009 -3.491 -13.497 1.00 0.00 C ATOM 495 C CYS A 37 0.937 -2.386 -12.998 1.00 0.00 C ATOM 496 O CYS A 37 1.479 -1.612 -13.788 1.00 0.00 O ATOM 497 CB CYS A 37 -1.427 -3.202 -13.058 1.00 0.00 C ATOM 498 SG CYS A 37 -2.647 -4.413 -13.661 1.00 0.00 S ATOM 0 H CYS A 37 0.027 -5.059 -12.106 1.00 0.00 H new ATOM 0 HA CYS A 37 0.051 -3.513 -14.586 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -1.464 -3.176 -11.969 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -1.711 -2.210 -13.410 1.00 0.00 H new ATOM 0 HG CYS A 37 -3.467 -4.718 -12.700 1.00 0.00 H new ATOM 503 N HIS A 38 1.116 -2.320 -11.683 1.00 0.00 N ATOM 504 CA HIS A 38 1.979 -1.312 -11.078 1.00 0.00 C ATOM 505 C HIS A 38 3.358 -1.316 -11.730 1.00 0.00 C ATOM 506 O HIS A 38 3.782 -2.319 -12.306 1.00 0.00 O ATOM 507 CB HIS A 38 2.111 -1.558 -9.575 1.00 0.00 C ATOM 508 CG HIS A 38 2.870 -0.485 -8.857 1.00 0.00 C ATOM 509 ND1 HIS A 38 4.244 -0.482 -8.744 1.00 0.00 N ATOM 510 CD2 HIS A 38 2.438 0.626 -8.214 1.00 0.00 C ATOM 511 CE1 HIS A 38 4.625 0.583 -8.061 1.00 0.00 C ATOM 512 NE2 HIS A 38 3.548 1.272 -7.728 1.00 0.00 N ATOM 0 H HIS A 38 0.675 -2.953 -11.016 1.00 0.00 H new ATOM 0 HA HIS A 38 1.523 -0.335 -11.239 1.00 0.00 H new ATOM 0 HB2 HIS A 38 1.115 -1.640 -9.140 1.00 0.00 H new ATOM 0 HB3 HIS A 38 2.609 -2.514 -9.414 1.00 0.00 H new ATOM 0 HD1 HIS A 38 4.869 -1.191 -9.128 1.00 0.00 H new ATOM 0 HD2 HIS A 38 1.412 0.944 -8.104 1.00 0.00 H new ATOM 0 HE1 HIS A 38 5.644 0.846 -7.817 1.00 0.00 H new ATOM 520 N THR A 39 4.056 -0.188 -11.635 1.00 0.00 N ATOM 521 CA THR A 39 5.386 -0.061 -12.217 1.00 0.00 C ATOM 522 C THR A 39 6.297 0.777 -11.327 1.00 0.00 C ATOM 523 O THR A 39 5.989 1.918 -10.982 1.00 0.00 O ATOM 524 CB THR A 39 5.329 0.575 -13.618 1.00 0.00 C ATOM 525 OG1 THR A 39 4.364 -0.108 -14.427 1.00 0.00 O ATOM 526 CG2 THR A 39 6.691 0.524 -14.292 1.00 0.00 C ATOM 0 H THR A 39 3.722 0.651 -11.160 1.00 0.00 H new ATOM 0 HA THR A 39 5.791 -1.069 -12.301 1.00 0.00 H new ATOM 0 HB THR A 39 5.036 1.619 -13.507 1.00 0.00 H new ATOM 0 HG1 THR A 39 4.333 0.303 -15.316 1.00 0.00 H new ATOM 0 HG21 THR A 39 6.625 0.979 -15.280 1.00 0.00 H new ATOM 0 HG22 THR A 39 7.416 1.070 -13.689 1.00 0.00 H new ATOM 0 HG23 THR A 39 7.009 -0.514 -14.391 1.00 0.00 H new ATOM 534 N PRO A 40 7.448 0.202 -10.947 1.00 0.00 N ATOM 535 CA PRO A 40 7.825 -1.156 -11.352 1.00 0.00 C ATOM 536 C PRO A 40 6.959 -2.221 -10.688 1.00 0.00 C ATOM 537 O PRO A 40 6.347 -1.978 -9.648 1.00 0.00 O ATOM 538 CB PRO A 40 9.276 -1.276 -10.880 1.00 0.00 C ATOM 539 CG PRO A 40 9.390 -0.307 -9.754 1.00 0.00 C ATOM 540 CD PRO A 40 8.468 0.831 -10.093 1.00 0.00 C ATOM 0 HA PRO A 40 7.696 -1.313 -12.423 1.00 0.00 H new ATOM 0 HB2 PRO A 40 9.503 -2.291 -10.553 1.00 0.00 H new ATOM 0 HB3 PRO A 40 9.974 -1.035 -11.682 1.00 0.00 H new ATOM 0 HG2 PRO A 40 9.106 -0.771 -8.809 1.00 0.00 H new ATOM 0 HG3 PRO A 40 10.416 0.042 -9.642 1.00 0.00 H new ATOM 0 HD2 PRO A 40 8.027 1.271 -9.198 1.00 0.00 H new ATOM 0 HD3 PRO A 40 8.992 1.631 -10.616 1.00 0.00 H new ATOM 548 N HIS A 41 6.913 -3.402 -11.296 1.00 0.00 N ATOM 549 CA HIS A 41 6.122 -4.506 -10.762 1.00 0.00 C ATOM 550 C HIS A 41 6.384 -4.690 -9.270 1.00 0.00 C ATOM 551 O HIS A 41 7.491 -5.046 -8.865 1.00 0.00 O ATOM 552 CB HIS A 41 6.441 -5.799 -11.512 1.00 0.00 C ATOM 553 CG HIS A 41 6.136 -5.733 -12.977 1.00 0.00 C ATOM 554 ND1 HIS A 41 6.921 -6.335 -13.937 1.00 0.00 N ATOM 555 CD2 HIS A 41 5.122 -5.133 -13.644 1.00 0.00 C ATOM 556 CE1 HIS A 41 6.405 -6.106 -15.132 1.00 0.00 C ATOM 557 NE2 HIS A 41 5.312 -5.379 -14.981 1.00 0.00 N ATOM 0 H HIS A 41 7.413 -3.619 -12.158 1.00 0.00 H new ATOM 0 HA HIS A 41 5.068 -4.266 -10.900 1.00 0.00 H new ATOM 0 HB2 HIS A 41 7.497 -6.035 -11.379 1.00 0.00 H new ATOM 0 HB3 HIS A 41 5.873 -6.617 -11.068 1.00 0.00 H new ATOM 0 HD2 HIS A 41 4.314 -4.566 -13.206 1.00 0.00 H new ATOM 0 HE1 HIS A 41 6.808 -6.454 -16.072 1.00 0.00 H new ATOM 0 HE2 HIS A 41 4.708 -5.053 -15.735 1.00 0.00 H new ATOM 565 N ILE A 42 5.361 -4.446 -8.460 1.00 0.00 N ATOM 566 CA ILE A 42 5.481 -4.587 -7.014 1.00 0.00 C ATOM 567 C ILE A 42 6.064 -5.945 -6.640 1.00 0.00 C ATOM 568 O ILE A 42 5.810 -6.946 -7.310 1.00 0.00 O ATOM 569 CB ILE A 42 4.119 -4.415 -6.316 1.00 0.00 C ATOM 570 CG1 ILE A 42 3.541 -3.029 -6.611 1.00 0.00 C ATOM 571 CG2 ILE A 42 4.262 -4.626 -4.816 1.00 0.00 C ATOM 572 CD1 ILE A 42 2.058 -2.921 -6.334 1.00 0.00 C ATOM 0 H ILE A 42 4.439 -4.150 -8.780 1.00 0.00 H new ATOM 0 HA ILE A 42 6.155 -3.800 -6.676 1.00 0.00 H new ATOM 0 HB ILE A 42 3.431 -5.166 -6.705 1.00 0.00 H new ATOM 0 HG12 ILE A 42 4.069 -2.289 -6.010 1.00 0.00 H new ATOM 0 HG13 ILE A 42 3.726 -2.782 -7.656 1.00 0.00 H new ATOM 0 HG21 ILE A 42 3.291 -4.501 -4.337 1.00 0.00 H new ATOM 0 HG22 ILE A 42 4.635 -5.632 -4.624 1.00 0.00 H new ATOM 0 HG23 ILE A 42 4.963 -3.896 -4.411 1.00 0.00 H new ATOM 0 HD11 ILE A 42 1.717 -1.912 -6.565 1.00 0.00 H new ATOM 0 HD12 ILE A 42 1.519 -3.637 -6.954 1.00 0.00 H new ATOM 0 HD13 ILE A 42 1.868 -3.136 -5.282 1.00 0.00 H new ATOM 584 N ASP A 43 6.843 -5.973 -5.565 1.00 0.00 N ATOM 585 CA ASP A 43 7.460 -7.210 -5.099 1.00 0.00 C ATOM 586 C ASP A 43 6.567 -7.912 -4.080 1.00 0.00 C ATOM 587 O ASP A 43 5.834 -7.265 -3.333 1.00 0.00 O ATOM 588 CB ASP A 43 8.829 -6.921 -4.482 1.00 0.00 C ATOM 589 CG ASP A 43 9.738 -8.135 -4.498 1.00 0.00 C ATOM 590 OD1 ASP A 43 9.218 -9.267 -4.414 1.00 0.00 O ATOM 591 OD2 ASP A 43 10.970 -7.952 -4.594 1.00 0.00 O ATOM 0 H ASP A 43 7.063 -5.153 -4.999 1.00 0.00 H new ATOM 0 HA ASP A 43 7.589 -7.869 -5.958 1.00 0.00 H new ATOM 0 HB2 ASP A 43 9.306 -6.106 -5.027 1.00 0.00 H new ATOM 0 HB3 ASP A 43 8.697 -6.583 -3.454 1.00 0.00 H new ATOM 596 N SER A 44 6.634 -9.239 -4.057 1.00 0.00 N ATOM 597 CA SER A 44 5.829 -10.029 -3.134 1.00 0.00 C ATOM 598 C SER A 44 6.195 -9.714 -1.686 1.00 0.00 C ATOM 599 O SER A 44 5.320 -9.532 -0.839 1.00 0.00 O ATOM 600 CB SER A 44 6.020 -11.523 -3.406 1.00 0.00 C ATOM 601 OG SER A 44 4.881 -12.264 -3.006 1.00 0.00 O ATOM 0 H SER A 44 7.238 -9.790 -4.667 1.00 0.00 H new ATOM 0 HA SER A 44 4.782 -9.769 -3.291 1.00 0.00 H new ATOM 0 HB2 SER A 44 6.206 -11.681 -4.468 1.00 0.00 H new ATOM 0 HB3 SER A 44 6.899 -11.884 -2.871 1.00 0.00 H new ATOM 0 HG SER A 44 5.028 -13.215 -3.192 1.00 0.00 H new ATOM 607 N SER A 45 7.493 -9.649 -1.412 1.00 0.00 N ATOM 608 CA SER A 45 7.977 -9.360 -0.067 1.00 0.00 C ATOM 609 C SER A 45 7.093 -8.320 0.616 1.00 0.00 C ATOM 610 O SER A 45 6.480 -8.591 1.649 1.00 0.00 O ATOM 611 CB SER A 45 9.423 -8.862 -0.118 1.00 0.00 C ATOM 612 OG SER A 45 10.336 -9.946 -0.115 1.00 0.00 O ATOM 0 H SER A 45 8.229 -9.793 -2.103 1.00 0.00 H new ATOM 0 HA SER A 45 7.938 -10.282 0.513 1.00 0.00 H new ATOM 0 HB2 SER A 45 9.572 -8.259 -1.014 1.00 0.00 H new ATOM 0 HB3 SER A 45 9.619 -8.215 0.737 1.00 0.00 H new ATOM 0 HG SER A 45 11.253 -9.602 -0.150 1.00 0.00 H new ATOM 618 N VAL A 46 7.032 -7.128 0.031 1.00 0.00 N ATOM 619 CA VAL A 46 6.223 -6.047 0.581 1.00 0.00 C ATOM 620 C VAL A 46 4.867 -6.560 1.052 1.00 0.00 C ATOM 621 O VAL A 46 4.452 -6.300 2.181 1.00 0.00 O ATOM 622 CB VAL A 46 6.005 -4.927 -0.454 1.00 0.00 C ATOM 623 CG1 VAL A 46 5.130 -3.827 0.126 1.00 0.00 C ATOM 624 CG2 VAL A 46 7.339 -4.368 -0.923 1.00 0.00 C ATOM 0 H VAL A 46 7.533 -6.887 -0.824 1.00 0.00 H new ATOM 0 HA VAL A 46 6.771 -5.643 1.432 1.00 0.00 H new ATOM 0 HB VAL A 46 5.491 -5.349 -1.318 1.00 0.00 H new ATOM 0 HG11 VAL A 46 4.987 -3.045 -0.619 1.00 0.00 H new ATOM 0 HG12 VAL A 46 4.162 -4.242 0.407 1.00 0.00 H new ATOM 0 HG13 VAL A 46 5.613 -3.405 1.007 1.00 0.00 H new ATOM 0 HG21 VAL A 46 7.166 -3.578 -1.654 1.00 0.00 H new ATOM 0 HG22 VAL A 46 7.883 -3.961 -0.071 1.00 0.00 H new ATOM 0 HG23 VAL A 46 7.926 -5.164 -1.381 1.00 0.00 H new ATOM 634 N ILE A 47 4.182 -7.291 0.179 1.00 0.00 N ATOM 635 CA ILE A 47 2.873 -7.843 0.506 1.00 0.00 C ATOM 636 C ILE A 47 2.954 -8.773 1.712 1.00 0.00 C ATOM 637 O ILE A 47 2.350 -8.512 2.752 1.00 0.00 O ATOM 638 CB ILE A 47 2.273 -8.615 -0.684 1.00 0.00 C ATOM 639 CG1 ILE A 47 2.057 -7.675 -1.872 1.00 0.00 C ATOM 640 CG2 ILE A 47 0.965 -9.277 -0.280 1.00 0.00 C ATOM 641 CD1 ILE A 47 1.737 -8.397 -3.162 1.00 0.00 C ATOM 0 H ILE A 47 4.512 -7.515 -0.760 1.00 0.00 H new ATOM 0 HA ILE A 47 2.226 -6.999 0.744 1.00 0.00 H new ATOM 0 HB ILE A 47 2.974 -9.394 -0.984 1.00 0.00 H new ATOM 0 HG12 ILE A 47 1.244 -6.988 -1.638 1.00 0.00 H new ATOM 0 HG13 ILE A 47 2.953 -7.071 -2.015 1.00 0.00 H new ATOM 0 HG21 ILE A 47 0.553 -9.819 -1.132 1.00 0.00 H new ATOM 0 HG22 ILE A 47 1.147 -9.973 0.539 1.00 0.00 H new ATOM 0 HG23 ILE A 47 0.256 -8.515 0.042 1.00 0.00 H new ATOM 0 HD11 ILE A 47 1.596 -7.669 -3.961 1.00 0.00 H new ATOM 0 HD12 ILE A 47 2.560 -9.064 -3.419 1.00 0.00 H new ATOM 0 HD13 ILE A 47 0.824 -8.979 -3.036 1.00 0.00 H new ATOM 653 N ASP A 48 3.706 -9.858 1.565 1.00 0.00 N ATOM 654 CA ASP A 48 3.870 -10.826 2.643 1.00 0.00 C ATOM 655 C ASP A 48 4.052 -10.122 3.984 1.00 0.00 C ATOM 656 O ASP A 48 3.468 -10.522 4.991 1.00 0.00 O ATOM 657 CB ASP A 48 5.068 -11.735 2.364 1.00 0.00 C ATOM 658 CG ASP A 48 4.684 -12.974 1.578 1.00 0.00 C ATOM 659 OD1 ASP A 48 3.672 -12.924 0.848 1.00 0.00 O ATOM 660 OD2 ASP A 48 5.397 -13.992 1.692 1.00 0.00 O ATOM 0 H ASP A 48 4.212 -10.089 0.710 1.00 0.00 H new ATOM 0 HA ASP A 48 2.966 -11.433 2.692 1.00 0.00 H new ATOM 0 HB2 ASP A 48 5.823 -11.177 1.811 1.00 0.00 H new ATOM 0 HB3 ASP A 48 5.522 -12.034 3.309 1.00 0.00 H new ATOM 665 N SER A 49 4.866 -9.071 3.989 1.00 0.00 N ATOM 666 CA SER A 49 5.129 -8.313 5.206 1.00 0.00 C ATOM 667 C SER A 49 3.932 -7.440 5.572 1.00 0.00 C ATOM 668 O SER A 49 3.104 -7.114 4.721 1.00 0.00 O ATOM 669 CB SER A 49 6.375 -7.443 5.032 1.00 0.00 C ATOM 670 OG SER A 49 7.042 -7.254 6.268 1.00 0.00 O ATOM 0 H SER A 49 5.355 -8.725 3.163 1.00 0.00 H new ATOM 0 HA SER A 49 5.301 -9.022 6.016 1.00 0.00 H new ATOM 0 HB2 SER A 49 7.052 -7.911 4.318 1.00 0.00 H new ATOM 0 HB3 SER A 49 6.092 -6.476 4.616 1.00 0.00 H new ATOM 0 HG SER A 49 7.836 -6.696 6.129 1.00 0.00 H new ATOM 676 N ASP A 50 3.849 -7.064 6.843 1.00 0.00 N ATOM 677 CA ASP A 50 2.755 -6.228 7.324 1.00 0.00 C ATOM 678 C ASP A 50 3.156 -4.756 7.323 1.00 0.00 C ATOM 679 O ASP A 50 2.642 -3.963 8.112 1.00 0.00 O ATOM 680 CB ASP A 50 2.338 -6.655 8.732 1.00 0.00 C ATOM 681 CG ASP A 50 3.525 -7.021 9.601 1.00 0.00 C ATOM 682 OD1 ASP A 50 4.126 -6.106 10.201 1.00 0.00 O ATOM 683 OD2 ASP A 50 3.852 -8.224 9.681 1.00 0.00 O ATOM 0 H ASP A 50 4.526 -7.325 7.559 1.00 0.00 H new ATOM 0 HA ASP A 50 1.909 -6.357 6.649 1.00 0.00 H new ATOM 0 HB2 ASP A 50 1.782 -5.845 9.204 1.00 0.00 H new ATOM 0 HB3 ASP A 50 1.664 -7.509 8.665 1.00 0.00 H new ATOM 688 N GLU A 51 4.077 -4.399 6.433 1.00 0.00 N ATOM 689 CA GLU A 51 4.548 -3.022 6.333 1.00 0.00 C ATOM 690 C GLU A 51 3.668 -2.215 5.383 1.00 0.00 C ATOM 691 O GLU A 51 2.926 -2.776 4.576 1.00 0.00 O ATOM 692 CB GLU A 51 6.000 -2.990 5.851 1.00 0.00 C ATOM 693 CG GLU A 51 7.016 -3.151 6.969 1.00 0.00 C ATOM 694 CD GLU A 51 8.435 -3.290 6.453 1.00 0.00 C ATOM 695 OE1 GLU A 51 8.626 -3.969 5.422 1.00 0.00 O ATOM 696 OE2 GLU A 51 9.353 -2.722 7.079 1.00 0.00 O ATOM 0 H GLU A 51 4.511 -5.043 5.772 1.00 0.00 H new ATOM 0 HA GLU A 51 4.492 -2.572 7.324 1.00 0.00 H new ATOM 0 HB2 GLU A 51 6.149 -3.784 5.119 1.00 0.00 H new ATOM 0 HB3 GLU A 51 6.183 -2.046 5.338 1.00 0.00 H new ATOM 0 HG2 GLU A 51 6.958 -2.289 7.634 1.00 0.00 H new ATOM 0 HG3 GLU A 51 6.762 -4.029 7.562 1.00 0.00 H new ATOM 703 N LYS A 52 3.754 -0.893 5.486 1.00 0.00 N ATOM 704 CA LYS A 52 2.967 -0.005 4.638 1.00 0.00 C ATOM 705 C LYS A 52 3.639 0.187 3.281 1.00 0.00 C ATOM 706 O LYS A 52 4.831 0.481 3.205 1.00 0.00 O ATOM 707 CB LYS A 52 2.776 1.350 5.321 1.00 0.00 C ATOM 708 CG LYS A 52 1.855 1.299 6.527 1.00 0.00 C ATOM 709 CD LYS A 52 2.623 1.003 7.804 1.00 0.00 C ATOM 710 CE LYS A 52 3.393 2.223 8.287 1.00 0.00 C ATOM 711 NZ LYS A 52 2.543 3.122 9.116 1.00 0.00 N ATOM 0 H LYS A 52 4.362 -0.412 6.149 1.00 0.00 H new ATOM 0 HA LYS A 52 1.991 -0.465 4.479 1.00 0.00 H new ATOM 0 HB2 LYS A 52 3.749 1.730 5.633 1.00 0.00 H new ATOM 0 HB3 LYS A 52 2.374 2.059 4.597 1.00 0.00 H new ATOM 0 HG2 LYS A 52 1.333 2.251 6.628 1.00 0.00 H new ATOM 0 HG3 LYS A 52 1.095 0.533 6.373 1.00 0.00 H new ATOM 0 HD2 LYS A 52 1.930 0.678 8.580 1.00 0.00 H new ATOM 0 HD3 LYS A 52 3.316 0.179 7.631 1.00 0.00 H new ATOM 0 HE2 LYS A 52 4.256 1.901 8.869 1.00 0.00 H new ATOM 0 HE3 LYS A 52 3.775 2.775 7.428 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 3.104 3.941 9.426 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 1.732 3.450 8.553 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 2.199 2.603 9.949 1.00 0.00 H new ATOM 725 N TRP A 53 2.865 0.020 2.215 1.00 0.00 N ATOM 726 CA TRP A 53 3.385 0.178 0.861 1.00 0.00 C ATOM 727 C TRP A 53 2.836 1.442 0.210 1.00 0.00 C ATOM 728 O TRP A 53 1.711 1.858 0.490 1.00 0.00 O ATOM 729 CB TRP A 53 3.030 -1.044 0.012 1.00 0.00 C ATOM 730 CG TRP A 53 3.271 -0.838 -1.453 1.00 0.00 C ATOM 731 CD1 TRP A 53 4.384 -1.196 -2.159 1.00 0.00 C ATOM 732 CD2 TRP A 53 2.379 -0.226 -2.391 1.00 0.00 C ATOM 733 NE1 TRP A 53 4.238 -0.842 -3.479 1.00 0.00 N ATOM 734 CE2 TRP A 53 3.016 -0.246 -3.647 1.00 0.00 C ATOM 735 CE3 TRP A 53 1.103 0.336 -2.292 1.00 0.00 C ATOM 736 CZ2 TRP A 53 2.420 0.274 -4.792 1.00 0.00 C ATOM 737 CZ3 TRP A 53 0.513 0.853 -3.429 1.00 0.00 C ATOM 738 CH2 TRP A 53 1.170 0.819 -4.666 1.00 0.00 C ATOM 0 H TRP A 53 1.876 -0.225 2.261 1.00 0.00 H new ATOM 0 HA TRP A 53 4.470 0.267 0.923 1.00 0.00 H new ATOM 0 HB2 TRP A 53 3.616 -1.897 0.353 1.00 0.00 H new ATOM 0 HB3 TRP A 53 1.981 -1.295 0.169 1.00 0.00 H new ATOM 0 HD1 TRP A 53 5.251 -1.685 -1.741 1.00 0.00 H new ATOM 0 HE1 TRP A 53 4.928 -0.998 -4.214 1.00 0.00 H new ATOM 0 HE3 TRP A 53 0.588 0.365 -1.343 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 2.925 0.249 -5.746 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 -0.472 1.291 -3.363 1.00 0.00 H new ATOM 0 HH2 TRP A 53 0.681 1.230 -5.537 1.00 0.00 H new ATOM 749 N LEU A 54 3.636 2.050 -0.659 1.00 0.00 N ATOM 750 CA LEU A 54 3.229 3.268 -1.351 1.00 0.00 C ATOM 751 C LEU A 54 3.227 3.062 -2.862 1.00 0.00 C ATOM 752 O LEU A 54 3.968 2.230 -3.387 1.00 0.00 O ATOM 753 CB LEU A 54 4.163 4.423 -0.984 1.00 0.00 C ATOM 754 CG LEU A 54 4.010 4.986 0.429 1.00 0.00 C ATOM 755 CD1 LEU A 54 2.651 5.648 0.596 1.00 0.00 C ATOM 756 CD2 LEU A 54 4.201 3.888 1.465 1.00 0.00 C ATOM 0 H LEU A 54 4.570 1.720 -0.901 1.00 0.00 H new ATOM 0 HA LEU A 54 2.215 3.514 -1.035 1.00 0.00 H new ATOM 0 HB2 LEU A 54 5.192 4.086 -1.110 1.00 0.00 H new ATOM 0 HB3 LEU A 54 4.004 5.233 -1.696 1.00 0.00 H new ATOM 0 HG LEU A 54 4.781 5.741 0.583 1.00 0.00 H new ATOM 0 HD11 LEU A 54 2.560 6.043 1.608 1.00 0.00 H new ATOM 0 HD12 LEU A 54 2.553 6.463 -0.121 1.00 0.00 H new ATOM 0 HD13 LEU A 54 1.865 4.914 0.421 1.00 0.00 H new ATOM 0 HD21 LEU A 54 4.089 4.307 2.465 1.00 0.00 H new ATOM 0 HD22 LEU A 54 3.454 3.109 1.312 1.00 0.00 H new ATOM 0 HD23 LEU A 54 5.198 3.459 1.361 1.00 0.00 H new ATOM 768 N CYS A 55 2.391 3.825 -3.557 1.00 0.00 N ATOM 769 CA CYS A 55 2.292 3.728 -5.009 1.00 0.00 C ATOM 770 C CYS A 55 3.256 4.699 -5.685 1.00 0.00 C ATOM 771 O CYS A 55 3.501 5.797 -5.184 1.00 0.00 O ATOM 772 CB CYS A 55 0.860 4.014 -5.464 1.00 0.00 C ATOM 773 SG CYS A 55 0.389 5.771 -5.377 1.00 0.00 S ATOM 0 H CYS A 55 1.771 4.518 -3.138 1.00 0.00 H new ATOM 0 HA CYS A 55 2.562 2.713 -5.300 1.00 0.00 H new ATOM 0 HB2 CYS A 55 0.740 3.667 -6.490 1.00 0.00 H new ATOM 0 HB3 CYS A 55 0.172 3.434 -4.849 1.00 0.00 H new ATOM 0 HG CYS A 55 -0.696 5.895 -4.671 1.00 0.00 H new ATOM 778 N ARG A 56 3.800 4.286 -6.825 1.00 0.00 N ATOM 779 CA ARG A 56 4.737 5.118 -7.570 1.00 0.00 C ATOM 780 C ARG A 56 4.386 6.596 -7.425 1.00 0.00 C ATOM 781 O ARG A 56 5.174 7.381 -6.898 1.00 0.00 O ATOM 782 CB ARG A 56 4.736 4.726 -9.049 1.00 0.00 C ATOM 783 CG ARG A 56 5.808 5.429 -9.866 1.00 0.00 C ATOM 784 CD ARG A 56 5.679 5.109 -11.347 1.00 0.00 C ATOM 785 NE ARG A 56 4.505 5.742 -11.943 1.00 0.00 N ATOM 786 CZ ARG A 56 4.036 5.434 -13.147 1.00 0.00 C ATOM 787 NH1 ARG A 56 4.637 4.507 -13.879 1.00 0.00 N ATOM 788 NH2 ARG A 56 2.963 6.054 -13.621 1.00 0.00 N ATOM 0 H ARG A 56 3.608 3.380 -7.253 1.00 0.00 H new ATOM 0 HA ARG A 56 5.733 4.956 -7.159 1.00 0.00 H new ATOM 0 HB2 ARG A 56 4.877 3.648 -9.131 1.00 0.00 H new ATOM 0 HB3 ARG A 56 3.759 4.953 -9.476 1.00 0.00 H new ATOM 0 HG2 ARG A 56 5.732 6.506 -9.717 1.00 0.00 H new ATOM 0 HG3 ARG A 56 6.794 5.127 -9.512 1.00 0.00 H new ATOM 0 HD2 ARG A 56 6.575 5.443 -11.870 1.00 0.00 H new ATOM 0 HD3 ARG A 56 5.616 4.029 -11.480 1.00 0.00 H new ATOM 0 HE ARG A 56 4.019 6.460 -11.405 1.00 0.00 H new ATOM 0 HH11 ARG A 56 5.462 4.028 -13.518 1.00 0.00 H new ATOM 0 HH12 ARG A 56 4.275 4.273 -14.803 1.00 0.00 H new ATOM 0 HH21 ARG A 56 2.497 6.768 -13.061 1.00 0.00 H new ATOM 0 HH22 ARG A 56 2.604 5.817 -14.546 1.00 0.00 H new ATOM 802 N GLN A 57 3.200 6.967 -7.896 1.00 0.00 N ATOM 803 CA GLN A 57 2.747 8.350 -7.819 1.00 0.00 C ATOM 804 C GLN A 57 3.185 8.995 -6.508 1.00 0.00 C ATOM 805 O GLN A 57 3.672 10.126 -6.493 1.00 0.00 O ATOM 806 CB GLN A 57 1.224 8.418 -7.951 1.00 0.00 C ATOM 807 CG GLN A 57 0.727 8.227 -9.374 1.00 0.00 C ATOM 808 CD GLN A 57 -0.775 8.390 -9.495 1.00 0.00 C ATOM 809 OE1 GLN A 57 -1.532 7.928 -8.641 1.00 0.00 O ATOM 810 NE2 GLN A 57 -1.215 9.051 -10.559 1.00 0.00 N ATOM 0 H GLN A 57 2.536 6.329 -8.335 1.00 0.00 H new ATOM 0 HA GLN A 57 3.201 8.901 -8.643 1.00 0.00 H new ATOM 0 HB2 GLN A 57 0.778 7.654 -7.314 1.00 0.00 H new ATOM 0 HB3 GLN A 57 0.878 9.383 -7.581 1.00 0.00 H new ATOM 0 HG2 GLN A 57 1.220 8.947 -10.027 1.00 0.00 H new ATOM 0 HG3 GLN A 57 1.010 7.234 -9.723 1.00 0.00 H new ATOM 0 HE21 GLN A 57 -0.552 9.417 -11.242 1.00 0.00 H new ATOM 0 HE22 GLN A 57 -2.216 9.193 -10.693 1.00 0.00 H new ATOM 819 N CYS A 58 3.008 8.269 -5.410 1.00 0.00 N ATOM 820 CA CYS A 58 3.385 8.769 -4.093 1.00 0.00 C ATOM 821 C CYS A 58 4.883 8.601 -3.855 1.00 0.00 C ATOM 822 O CYS A 58 5.591 9.570 -3.583 1.00 0.00 O ATOM 823 CB CYS A 58 2.599 8.038 -3.003 1.00 0.00 C ATOM 824 SG CYS A 58 0.813 8.395 -3.007 1.00 0.00 S ATOM 0 H CYS A 58 2.606 7.332 -5.406 1.00 0.00 H new ATOM 0 HA CYS A 58 3.146 9.832 -4.053 1.00 0.00 H new ATOM 0 HB2 CYS A 58 2.744 6.964 -3.123 1.00 0.00 H new ATOM 0 HB3 CYS A 58 3.010 8.308 -2.030 1.00 0.00 H new ATOM 0 HG CYS A 58 0.210 7.585 -3.826 1.00 0.00 H new ATOM 829 N VAL A 59 5.358 7.364 -3.959 1.00 0.00 N ATOM 830 CA VAL A 59 6.771 7.069 -3.757 1.00 0.00 C ATOM 831 C VAL A 59 7.653 8.137 -4.393 1.00 0.00 C ATOM 832 O VAL A 59 8.695 8.503 -3.849 1.00 0.00 O ATOM 833 CB VAL A 59 7.147 5.694 -4.342 1.00 0.00 C ATOM 834 CG1 VAL A 59 8.633 5.426 -4.165 1.00 0.00 C ATOM 835 CG2 VAL A 59 6.317 4.595 -3.695 1.00 0.00 C ATOM 0 H VAL A 59 4.785 6.550 -4.182 1.00 0.00 H new ATOM 0 HA VAL A 59 6.940 7.057 -2.680 1.00 0.00 H new ATOM 0 HB VAL A 59 6.929 5.701 -5.410 1.00 0.00 H new ATOM 0 HG11 VAL A 59 8.879 4.450 -4.584 1.00 0.00 H new ATOM 0 HG12 VAL A 59 9.206 6.197 -4.680 1.00 0.00 H new ATOM 0 HG13 VAL A 59 8.881 5.438 -3.104 1.00 0.00 H new ATOM 0 HG21 VAL A 59 6.596 3.631 -4.120 1.00 0.00 H new ATOM 0 HG22 VAL A 59 6.501 4.585 -2.621 1.00 0.00 H new ATOM 0 HG23 VAL A 59 5.259 4.781 -3.880 1.00 0.00 H new