USER MOD reduce.3.24.130724 H: found=0, std=0, add=389, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 388 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 8 ASN : amide:sc= -1.58 K(o=-2.4,f=0.72) USER MOD Set 1.2: A 27 SER OG : rot -120:sc= -0.788 USER MOD Set 2.1: A 24 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 26 ASN : amide:sc= -1.43 K(o=-1.4,f=-0.076) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.0458 USER MOD Single : A 17 ASN : amide:sc= -0.045 K(o=-0.045,f=-0.72) USER MOD Single : A 25 TYR OH : rot -30:sc= -1.9 USER MOD Single : A 28 HIS : no HD1:sc= -1.37 K(o=-1.4,f=-0.48) USER MOD Single : A 30 HIS : no HD1:sc=-0.00793 X(o=-0.0079,f=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=-0.4) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 ASN : amide:sc= -1.24 K(o=-1.2,f=-11!) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 ASN : amide:sc= -1.43 K(o=-1.4,f=-3!) USER MOD Single : A 45 ASN : amide:sc= -7.1! C(o=-7.1!,f=-13!) USER MOD Single : A 46 ASN : amide:sc= -2.16 K(o=-2.2,f=-4.6!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 THR OG1 : rot 180:sc= -0.339 USER MOD Single : A 54 GLN : amide:sc= -0.373 X(o=-0.37,f=-0.11) USER MOD Single : A 56 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 77 N THR A 5 7.368 -7.960 -8.405 1.00 0.00 N ATOM 78 CA THR A 5 7.661 -7.347 -7.068 1.00 0.00 C ATOM 79 C THR A 5 7.554 -5.815 -7.152 1.00 0.00 C ATOM 80 O THR A 5 8.108 -5.100 -6.335 1.00 0.00 O ATOM 81 CB THR A 5 9.057 -7.766 -6.586 1.00 0.00 C ATOM 82 OG1 THR A 5 10.055 -7.148 -7.387 1.00 0.00 O ATOM 83 CG2 THR A 5 9.193 -9.285 -6.680 1.00 0.00 C ATOM 0 HA THR A 5 6.926 -7.706 -6.347 1.00 0.00 H new ATOM 0 HB THR A 5 9.187 -7.450 -5.551 1.00 0.00 H new ATOM 0 HG1 THR A 5 10.942 -7.420 -7.072 1.00 0.00 H new ATOM 0 HG21 THR A 5 10.184 -9.583 -6.338 1.00 0.00 H new ATOM 0 HG22 THR A 5 8.436 -9.758 -6.054 1.00 0.00 H new ATOM 0 HG23 THR A 5 9.056 -9.599 -7.715 1.00 0.00 H new ATOM 91 N PHE A 6 6.818 -5.323 -8.131 1.00 0.00 N ATOM 92 CA PHE A 6 6.604 -3.853 -8.313 1.00 0.00 C ATOM 93 C PHE A 6 6.200 -3.192 -6.980 1.00 0.00 C ATOM 94 O PHE A 6 6.429 -2.013 -6.774 1.00 0.00 O ATOM 95 CB PHE A 6 5.506 -3.640 -9.378 1.00 0.00 C ATOM 96 CG PHE A 6 4.127 -4.051 -8.868 1.00 0.00 C ATOM 97 CD1 PHE A 6 3.908 -5.312 -8.281 1.00 0.00 C ATOM 98 CD2 PHE A 6 3.058 -3.158 -8.999 1.00 0.00 C ATOM 99 CE1 PHE A 6 2.641 -5.668 -7.832 1.00 0.00 C ATOM 100 CE2 PHE A 6 1.783 -3.517 -8.548 1.00 0.00 C ATOM 101 CZ PHE A 6 1.574 -4.773 -7.962 1.00 0.00 C ATOM 0 H PHE A 6 6.347 -5.901 -8.827 1.00 0.00 H new ATOM 0 HA PHE A 6 7.532 -3.388 -8.645 1.00 0.00 H new ATOM 0 HB2 PHE A 6 5.486 -2.591 -9.673 1.00 0.00 H new ATOM 0 HB3 PHE A 6 5.749 -4.217 -10.270 1.00 0.00 H new ATOM 0 HD1 PHE A 6 4.729 -6.007 -8.179 1.00 0.00 H new ATOM 0 HD2 PHE A 6 3.217 -2.189 -9.449 1.00 0.00 H new ATOM 0 HE1 PHE A 6 2.481 -6.637 -7.382 1.00 0.00 H new ATOM 0 HE2 PHE A 6 0.960 -2.826 -8.651 1.00 0.00 H new ATOM 0 HZ PHE A 6 0.591 -5.049 -7.611 1.00 0.00 H new ATOM 111 N CYS A 7 5.603 -3.953 -6.082 1.00 0.00 N ATOM 112 CA CYS A 7 5.172 -3.406 -4.746 1.00 0.00 C ATOM 113 C CYS A 7 6.338 -2.674 -4.060 1.00 0.00 C ATOM 114 O CYS A 7 6.120 -1.819 -3.216 1.00 0.00 O ATOM 115 CB CYS A 7 4.699 -4.564 -3.858 1.00 0.00 C ATOM 116 SG CYS A 7 3.375 -5.473 -4.702 1.00 0.00 S ATOM 0 H CYS A 7 5.394 -4.942 -6.221 1.00 0.00 H new ATOM 0 HA CYS A 7 4.359 -2.696 -4.899 1.00 0.00 H new ATOM 0 HB2 CYS A 7 5.532 -5.233 -3.640 1.00 0.00 H new ATOM 0 HB3 CYS A 7 4.340 -4.181 -2.903 1.00 0.00 H new ATOM 121 N ASN A 8 7.565 -3.005 -4.415 1.00 0.00 N ATOM 122 CA ASN A 8 8.756 -2.338 -3.791 1.00 0.00 C ATOM 123 C ASN A 8 8.999 -0.961 -4.427 1.00 0.00 C ATOM 124 O ASN A 8 9.648 -0.115 -3.836 1.00 0.00 O ATOM 125 CB ASN A 8 9.998 -3.206 -4.005 1.00 0.00 C ATOM 126 CG ASN A 8 9.737 -4.621 -3.487 1.00 0.00 C ATOM 127 OD1 ASN A 8 9.621 -5.551 -4.261 1.00 0.00 O ATOM 128 ND2 ASN A 8 9.640 -4.826 -2.203 1.00 0.00 N ATOM 0 H ASN A 8 7.790 -3.713 -5.114 1.00 0.00 H new ATOM 0 HA ASN A 8 8.562 -2.211 -2.726 1.00 0.00 H new ATOM 0 HB2 ASN A 8 10.252 -3.238 -5.064 1.00 0.00 H new ATOM 0 HB3 ASN A 8 10.851 -2.770 -3.485 1.00 0.00 H new ATOM 0 HD21 ASN A 8 9.467 -5.767 -1.848 1.00 0.00 H new ATOM 0 HD22 ASN A 8 9.737 -4.046 -1.553 1.00 0.00 H new ATOM 135 N LEU A 9 8.500 -0.743 -5.628 1.00 0.00 N ATOM 136 CA LEU A 9 8.715 0.569 -6.327 1.00 0.00 C ATOM 137 C LEU A 9 8.125 1.718 -5.514 1.00 0.00 C ATOM 138 O LEU A 9 7.334 1.518 -4.607 1.00 0.00 O ATOM 139 CB LEU A 9 8.033 0.545 -7.697 1.00 0.00 C ATOM 140 CG LEU A 9 9.025 0.063 -8.750 1.00 0.00 C ATOM 141 CD1 LEU A 9 9.358 -1.409 -8.499 1.00 0.00 C ATOM 142 CD2 LEU A 9 8.397 0.223 -10.136 1.00 0.00 C ATOM 0 H LEU A 9 7.951 -1.422 -6.154 1.00 0.00 H new ATOM 0 HA LEU A 9 9.789 0.719 -6.440 1.00 0.00 H new ATOM 0 HB2 LEU A 9 7.165 -0.113 -7.671 1.00 0.00 H new ATOM 0 HB3 LEU A 9 7.670 1.541 -7.952 1.00 0.00 H new ATOM 0 HG LEU A 9 9.941 0.651 -8.694 1.00 0.00 H new ATOM 0 HD11 LEU A 9 10.067 -1.755 -9.251 1.00 0.00 H new ATOM 0 HD12 LEU A 9 9.798 -1.519 -7.508 1.00 0.00 H new ATOM 0 HD13 LEU A 9 8.446 -2.004 -8.559 1.00 0.00 H new ATOM 0 HD21 LEU A 9 9.100 -0.119 -10.896 1.00 0.00 H new ATOM 0 HD22 LEU A 9 7.484 -0.370 -10.193 1.00 0.00 H new ATOM 0 HD23 LEU A 9 8.159 1.273 -10.309 1.00 0.00 H new ATOM 154 N LEU A 10 8.505 2.925 -5.869 1.00 0.00 N ATOM 155 CA LEU A 10 7.991 4.144 -5.183 1.00 0.00 C ATOM 156 C LEU A 10 7.309 5.035 -6.245 1.00 0.00 C ATOM 157 O LEU A 10 8.000 5.689 -7.008 1.00 0.00 O ATOM 158 CB LEU A 10 9.158 4.902 -4.541 1.00 0.00 C ATOM 159 CG LEU A 10 9.908 3.971 -3.582 1.00 0.00 C ATOM 160 CD1 LEU A 10 11.310 4.527 -3.315 1.00 0.00 C ATOM 161 CD2 LEU A 10 9.141 3.869 -2.261 1.00 0.00 C ATOM 0 H LEU A 10 9.165 3.114 -6.623 1.00 0.00 H new ATOM 0 HA LEU A 10 7.279 3.873 -4.403 1.00 0.00 H new ATOM 0 HB2 LEU A 10 9.835 5.269 -5.312 1.00 0.00 H new ATOM 0 HB3 LEU A 10 8.787 5.774 -4.002 1.00 0.00 H new ATOM 0 HG LEU A 10 9.990 2.982 -4.032 1.00 0.00 H new ATOM 0 HD11 LEU A 10 11.841 3.863 -2.633 1.00 0.00 H new ATOM 0 HD12 LEU A 10 11.859 4.597 -4.254 1.00 0.00 H new ATOM 0 HD13 LEU A 10 11.229 5.518 -2.868 1.00 0.00 H new ATOM 0 HD21 LEU A 10 9.676 3.207 -1.580 1.00 0.00 H new ATOM 0 HD22 LEU A 10 9.056 4.859 -1.812 1.00 0.00 H new ATOM 0 HD23 LEU A 10 8.145 3.469 -2.449 1.00 0.00 H new ATOM 173 N PRO A 11 5.977 5.027 -6.293 1.00 0.00 N ATOM 174 CA PRO A 11 5.220 5.823 -7.288 1.00 0.00 C ATOM 175 C PRO A 11 5.302 7.320 -6.988 1.00 0.00 C ATOM 176 O PRO A 11 5.474 7.730 -5.852 1.00 0.00 O ATOM 177 CB PRO A 11 3.785 5.302 -7.165 1.00 0.00 C ATOM 178 CG PRO A 11 3.676 4.651 -5.769 1.00 0.00 C ATOM 179 CD PRO A 11 5.108 4.251 -5.372 1.00 0.00 C ATOM 0 HA PRO A 11 5.617 5.715 -8.297 1.00 0.00 H new ATOM 0 HB2 PRO A 11 3.066 6.115 -7.272 1.00 0.00 H new ATOM 0 HB3 PRO A 11 3.566 4.578 -7.950 1.00 0.00 H new ATOM 0 HG2 PRO A 11 3.251 5.348 -5.046 1.00 0.00 H new ATOM 0 HG3 PRO A 11 3.021 3.780 -5.795 1.00 0.00 H new ATOM 0 HD2 PRO A 11 5.315 4.496 -4.330 1.00 0.00 H new ATOM 0 HD3 PRO A 11 5.267 3.179 -5.485 1.00 0.00 H new ATOM 187 N GLU A 12 5.184 8.126 -8.022 1.00 0.00 N ATOM 188 CA GLU A 12 5.252 9.612 -7.867 1.00 0.00 C ATOM 189 C GLU A 12 3.896 10.228 -8.224 1.00 0.00 C ATOM 190 O GLU A 12 2.999 9.540 -8.686 1.00 0.00 O ATOM 191 CB GLU A 12 6.323 10.161 -8.814 1.00 0.00 C ATOM 192 CG GLU A 12 7.666 9.487 -8.516 1.00 0.00 C ATOM 193 CD GLU A 12 8.395 9.196 -9.829 1.00 0.00 C ATOM 194 OE1 GLU A 12 8.806 10.144 -10.477 1.00 0.00 O ATOM 195 OE2 GLU A 12 8.528 8.030 -10.164 1.00 0.00 O ATOM 0 H GLU A 12 5.041 7.807 -8.980 1.00 0.00 H new ATOM 0 HA GLU A 12 5.502 9.863 -6.836 1.00 0.00 H new ATOM 0 HB2 GLU A 12 6.035 9.979 -9.849 1.00 0.00 H new ATOM 0 HB3 GLU A 12 6.411 11.241 -8.693 1.00 0.00 H new ATOM 0 HG2 GLU A 12 8.276 10.133 -7.884 1.00 0.00 H new ATOM 0 HG3 GLU A 12 7.505 8.561 -7.964 1.00 0.00 H new ATOM 202 N THR A 13 3.750 11.519 -8.014 1.00 0.00 N ATOM 203 CA THR A 13 2.459 12.214 -8.335 1.00 0.00 C ATOM 204 C THR A 13 2.503 12.727 -9.774 1.00 0.00 C ATOM 205 O THR A 13 1.594 12.488 -10.551 1.00 0.00 O ATOM 206 CB THR A 13 2.234 13.401 -7.379 1.00 0.00 C ATOM 207 OG1 THR A 13 3.470 13.831 -6.818 1.00 0.00 O ATOM 208 CG2 THR A 13 1.281 12.978 -6.260 1.00 0.00 C ATOM 0 H THR A 13 4.476 12.124 -7.631 1.00 0.00 H new ATOM 0 HA THR A 13 1.640 11.505 -8.217 1.00 0.00 H new ATOM 0 HB THR A 13 1.800 14.228 -7.940 1.00 0.00 H new ATOM 0 HG1 THR A 13 3.310 14.586 -6.215 1.00 0.00 H new ATOM 0 HG21 THR A 13 1.120 13.817 -5.582 1.00 0.00 H new ATOM 0 HG22 THR A 13 0.328 12.672 -6.690 1.00 0.00 H new ATOM 0 HG23 THR A 13 1.715 12.144 -5.709 1.00 0.00 H new ATOM 216 N GLY A 14 3.555 13.435 -10.119 1.00 0.00 N ATOM 217 CA GLY A 14 3.694 13.990 -11.501 1.00 0.00 C ATOM 218 C GLY A 14 3.538 15.512 -11.452 1.00 0.00 C ATOM 219 O GLY A 14 2.851 16.097 -12.273 1.00 0.00 O ATOM 0 H GLY A 14 4.330 13.653 -9.493 1.00 0.00 H new ATOM 0 HA2 GLY A 14 4.667 13.726 -11.915 1.00 0.00 H new ATOM 0 HA3 GLY A 14 2.939 13.556 -12.157 1.00 0.00 H new ATOM 223 N ARG A 15 4.177 16.144 -10.489 1.00 0.00 N ATOM 224 CA ARG A 15 4.096 17.633 -10.348 1.00 0.00 C ATOM 225 C ARG A 15 2.634 18.055 -10.137 1.00 0.00 C ATOM 226 O ARG A 15 2.228 19.143 -10.521 1.00 0.00 O ATOM 227 CB ARG A 15 4.657 18.291 -11.616 1.00 0.00 C ATOM 228 CG ARG A 15 5.487 19.522 -11.231 1.00 0.00 C ATOM 229 CD ARG A 15 6.927 19.099 -10.918 1.00 0.00 C ATOM 230 NE ARG A 15 7.350 19.696 -9.619 1.00 0.00 N ATOM 231 CZ ARG A 15 8.418 20.443 -9.562 1.00 0.00 C ATOM 232 NH1 ARG A 15 9.598 19.904 -9.705 1.00 0.00 N ATOM 233 NH2 ARG A 15 8.307 21.728 -9.359 1.00 0.00 N ATOM 0 H ARG A 15 4.757 15.683 -9.788 1.00 0.00 H new ATOM 0 HA ARG A 15 4.682 17.953 -9.486 1.00 0.00 H new ATOM 0 HB2 ARG A 15 5.275 17.580 -12.164 1.00 0.00 H new ATOM 0 HB3 ARG A 15 3.842 18.582 -12.278 1.00 0.00 H new ATOM 0 HG2 ARG A 15 5.480 20.246 -12.045 1.00 0.00 H new ATOM 0 HG3 ARG A 15 5.046 20.013 -10.364 1.00 0.00 H new ATOM 0 HD2 ARG A 15 6.996 18.012 -10.870 1.00 0.00 H new ATOM 0 HD3 ARG A 15 7.595 19.426 -11.715 1.00 0.00 H new ATOM 0 HE ARG A 15 6.805 19.520 -8.775 1.00 0.00 H new ATOM 0 HH11 ARG A 15 9.684 18.900 -9.861 1.00 0.00 H new ATOM 0 HH12 ARG A 15 10.434 20.487 -9.661 1.00 0.00 H new ATOM 0 HH21 ARG A 15 7.385 22.148 -9.245 1.00 0.00 H new ATOM 0 HH22 ARG A 15 9.143 22.311 -9.315 1.00 0.00 H new ATOM 247 N CYS A 16 1.851 17.201 -9.515 1.00 0.00 N ATOM 248 CA CYS A 16 0.414 17.518 -9.251 1.00 0.00 C ATOM 249 C CYS A 16 -0.006 16.888 -7.928 1.00 0.00 C ATOM 250 O CYS A 16 0.150 15.696 -7.724 1.00 0.00 O ATOM 251 CB CYS A 16 -0.457 16.957 -10.373 1.00 0.00 C ATOM 252 SG CYS A 16 0.069 17.647 -11.960 1.00 0.00 S ATOM 0 H CYS A 16 2.154 16.288 -9.176 1.00 0.00 H new ATOM 0 HA CYS A 16 0.288 18.600 -9.204 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.381 15.870 -10.396 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.504 17.200 -10.189 1.00 0.00 H new ATOM 257 N ASN A 17 -0.540 17.687 -7.037 1.00 0.00 N ATOM 258 CA ASN A 17 -0.989 17.174 -5.705 1.00 0.00 C ATOM 259 C ASN A 17 -2.513 17.243 -5.613 1.00 0.00 C ATOM 260 O ASN A 17 -3.110 18.274 -5.872 1.00 0.00 O ATOM 261 CB ASN A 17 -0.378 18.023 -4.590 1.00 0.00 C ATOM 262 CG ASN A 17 -0.554 17.303 -3.252 1.00 0.00 C ATOM 263 OD1 ASN A 17 -1.646 17.241 -2.722 1.00 0.00 O ATOM 264 ND2 ASN A 17 0.480 16.751 -2.680 1.00 0.00 N ATOM 0 H ASN A 17 -0.686 18.687 -7.178 1.00 0.00 H new ATOM 0 HA ASN A 17 -0.663 16.140 -5.595 1.00 0.00 H new ATOM 0 HB2 ASN A 17 0.680 18.195 -4.787 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -0.859 19.000 -4.556 1.00 0.00 H new ATOM 0 HD21 ASN A 17 0.372 16.268 -1.788 1.00 0.00 H new ATOM 0 HD22 ASN A 17 1.397 16.803 -3.124 1.00 0.00 H new ATOM 271 N ALA A 18 -3.136 16.146 -5.239 1.00 0.00 N ATOM 272 CA ALA A 18 -4.626 16.103 -5.112 1.00 0.00 C ATOM 273 C ALA A 18 -5.024 14.849 -4.335 1.00 0.00 C ATOM 274 O ALA A 18 -4.610 13.752 -4.672 1.00 0.00 O ATOM 275 CB ALA A 18 -5.260 16.059 -6.503 1.00 0.00 C ATOM 0 H ALA A 18 -2.666 15.269 -5.014 1.00 0.00 H new ATOM 0 HA ALA A 18 -4.974 16.992 -4.586 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -6.345 16.028 -6.407 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -4.971 16.948 -7.063 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -4.917 15.170 -7.031 1.00 0.00 H new ATOM 281 N LEU A 19 -5.818 15.011 -3.299 1.00 0.00 N ATOM 282 CA LEU A 19 -6.253 13.839 -2.475 1.00 0.00 C ATOM 283 C LEU A 19 -6.985 12.828 -3.359 1.00 0.00 C ATOM 284 O LEU A 19 -8.022 13.128 -3.929 1.00 0.00 O ATOM 285 CB LEU A 19 -7.182 14.312 -1.355 1.00 0.00 C ATOM 286 CG LEU A 19 -7.207 13.262 -0.241 1.00 0.00 C ATOM 287 CD1 LEU A 19 -6.069 13.530 0.747 1.00 0.00 C ATOM 288 CD2 LEU A 19 -8.548 13.331 0.492 1.00 0.00 C ATOM 0 H LEU A 19 -6.184 15.911 -2.989 1.00 0.00 H new ATOM 0 HA LEU A 19 -5.375 13.363 -2.038 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -6.838 15.268 -0.961 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -8.188 14.470 -1.744 1.00 0.00 H new ATOM 0 HG LEU A 19 -7.079 12.271 -0.675 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -6.090 12.781 1.538 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -5.114 13.479 0.224 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -6.192 14.522 1.183 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -8.568 12.584 1.286 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -8.676 14.323 0.924 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -9.357 13.135 -0.211 1.00 0.00 H new ATOM 300 N ILE A 20 -6.451 11.628 -3.455 1.00 0.00 N ATOM 301 CA ILE A 20 -7.080 10.556 -4.266 1.00 0.00 C ATOM 302 C ILE A 20 -6.621 9.235 -3.644 1.00 0.00 C ATOM 303 O ILE A 20 -5.462 9.128 -3.277 1.00 0.00 O ATOM 304 CB ILE A 20 -6.632 10.650 -5.733 1.00 0.00 C ATOM 305 CG1 ILE A 20 -7.068 12.009 -6.313 1.00 0.00 C ATOM 306 CG2 ILE A 20 -7.286 9.515 -6.532 1.00 0.00 C ATOM 307 CD1 ILE A 20 -6.703 12.098 -7.801 1.00 0.00 C ATOM 0 H ILE A 20 -5.586 11.352 -2.991 1.00 0.00 H new ATOM 0 HA ILE A 20 -8.167 10.641 -4.264 1.00 0.00 H new ATOM 0 HB ILE A 20 -5.547 10.562 -5.795 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -8.143 12.137 -6.188 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -6.585 12.818 -5.765 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -6.972 9.576 -7.574 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -6.981 8.555 -6.117 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -8.371 9.607 -6.474 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -7.018 13.064 -8.196 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -5.624 11.992 -7.918 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -7.207 11.301 -8.348 1.00 0.00 H new ATOM 319 N PRO A 21 -7.524 8.278 -3.493 1.00 0.00 N ATOM 320 CA PRO A 21 -7.184 6.998 -2.860 1.00 0.00 C ATOM 321 C PRO A 21 -6.314 6.133 -3.779 1.00 0.00 C ATOM 322 O PRO A 21 -6.764 5.133 -4.323 1.00 0.00 O ATOM 323 CB PRO A 21 -8.548 6.360 -2.558 1.00 0.00 C ATOM 324 CG PRO A 21 -9.562 7.026 -3.514 1.00 0.00 C ATOM 325 CD PRO A 21 -8.937 8.365 -3.947 1.00 0.00 C ATOM 0 HA PRO A 21 -6.586 7.115 -1.956 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -8.516 5.282 -2.716 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -8.831 6.522 -1.518 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -9.756 6.391 -4.378 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -10.518 7.187 -3.015 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -9.000 8.502 -5.027 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -9.450 9.210 -3.488 1.00 0.00 H new ATOM 333 N ALA A 22 -5.047 6.492 -3.910 1.00 0.00 N ATOM 334 CA ALA A 22 -4.113 5.673 -4.737 1.00 0.00 C ATOM 335 C ALA A 22 -3.350 4.792 -3.774 1.00 0.00 C ATOM 336 O ALA A 22 -2.523 5.260 -3.019 1.00 0.00 O ATOM 337 CB ALA A 22 -3.146 6.548 -5.511 1.00 0.00 C ATOM 0 H ALA A 22 -4.630 7.316 -3.477 1.00 0.00 H new ATOM 0 HA ALA A 22 -4.669 5.088 -5.470 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -2.480 5.920 -6.103 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -3.704 7.210 -6.173 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -2.557 7.145 -4.814 1.00 0.00 H new ATOM 343 N PHE A 23 -3.688 3.539 -3.753 1.00 0.00 N ATOM 344 CA PHE A 23 -3.073 2.592 -2.781 1.00 0.00 C ATOM 345 C PHE A 23 -2.165 1.583 -3.469 1.00 0.00 C ATOM 346 O PHE A 23 -2.426 1.162 -4.572 1.00 0.00 O ATOM 347 CB PHE A 23 -4.192 1.790 -2.118 1.00 0.00 C ATOM 348 CG PHE A 23 -4.996 2.606 -1.124 1.00 0.00 C ATOM 349 CD1 PHE A 23 -5.530 3.868 -1.463 1.00 0.00 C ATOM 350 CD2 PHE A 23 -5.250 2.062 0.142 1.00 0.00 C ATOM 351 CE1 PHE A 23 -6.308 4.568 -0.540 1.00 0.00 C ATOM 352 CE2 PHE A 23 -6.024 2.772 1.068 1.00 0.00 C ATOM 353 CZ PHE A 23 -6.557 4.024 0.726 1.00 0.00 C ATOM 0 H PHE A 23 -4.377 3.120 -4.378 1.00 0.00 H new ATOM 0 HA PHE A 23 -2.491 3.178 -2.070 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -4.860 1.404 -2.888 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -3.761 0.928 -1.608 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -5.336 4.292 -2.437 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -4.848 1.094 0.404 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -6.719 5.532 -0.803 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -6.211 2.355 2.047 1.00 0.00 H new ATOM 0 HZ PHE A 23 -7.159 4.568 1.439 1.00 0.00 H new ATOM 363 N TYR A 24 -1.144 1.143 -2.772 1.00 0.00 N ATOM 364 CA TYR A 24 -0.242 0.082 -3.312 1.00 0.00 C ATOM 365 C TYR A 24 0.361 -0.695 -2.139 1.00 0.00 C ATOM 366 O TYR A 24 0.117 -0.372 -0.986 1.00 0.00 O ATOM 367 CB TYR A 24 0.834 0.653 -4.233 1.00 0.00 C ATOM 368 CG TYR A 24 1.722 1.597 -3.488 1.00 0.00 C ATOM 369 CD1 TYR A 24 2.719 1.102 -2.640 1.00 0.00 C ATOM 370 CD2 TYR A 24 1.557 2.967 -3.669 1.00 0.00 C ATOM 371 CE1 TYR A 24 3.559 1.988 -1.967 1.00 0.00 C ATOM 372 CE2 TYR A 24 2.399 3.862 -2.997 1.00 0.00 C ATOM 373 CZ TYR A 24 3.402 3.372 -2.146 1.00 0.00 C ATOM 374 OH TYR A 24 4.235 4.253 -1.485 1.00 0.00 O ATOM 0 H TYR A 24 -0.897 1.479 -1.841 1.00 0.00 H new ATOM 0 HA TYR A 24 -0.826 -0.599 -3.931 1.00 0.00 H new ATOM 0 HB2 TYR A 24 1.429 -0.159 -4.652 1.00 0.00 H new ATOM 0 HB3 TYR A 24 0.366 1.171 -5.070 1.00 0.00 H new ATOM 0 HD1 TYR A 24 2.837 0.037 -2.507 1.00 0.00 H new ATOM 0 HD2 TYR A 24 0.783 3.338 -4.325 1.00 0.00 H new ATOM 0 HE1 TYR A 24 4.329 1.611 -1.310 1.00 0.00 H new ATOM 0 HE2 TYR A 24 2.277 4.926 -3.133 1.00 0.00 H new ATOM 0 HH TYR A 24 3.992 5.173 -1.721 1.00 0.00 H new ATOM 384 N TYR A 25 1.096 -1.743 -2.424 1.00 0.00 N ATOM 385 CA TYR A 25 1.665 -2.594 -1.334 1.00 0.00 C ATOM 386 C TYR A 25 3.094 -2.187 -0.984 1.00 0.00 C ATOM 387 O TYR A 25 3.926 -1.958 -1.844 1.00 0.00 O ATOM 388 CB TYR A 25 1.649 -4.047 -1.791 1.00 0.00 C ATOM 389 CG TYR A 25 1.985 -4.948 -0.629 1.00 0.00 C ATOM 390 CD1 TYR A 25 3.321 -5.232 -0.330 1.00 0.00 C ATOM 391 CD2 TYR A 25 0.959 -5.503 0.147 1.00 0.00 C ATOM 392 CE1 TYR A 25 3.634 -6.070 0.744 1.00 0.00 C ATOM 393 CE2 TYR A 25 1.273 -6.342 1.221 1.00 0.00 C ATOM 394 CZ TYR A 25 2.611 -6.625 1.519 1.00 0.00 C ATOM 395 OH TYR A 25 2.923 -7.455 2.576 1.00 0.00 O ATOM 0 H TYR A 25 1.327 -2.046 -3.370 1.00 0.00 H new ATOM 0 HA TYR A 25 1.056 -2.462 -0.440 1.00 0.00 H new ATOM 0 HB2 TYR A 25 0.667 -4.302 -2.190 1.00 0.00 H new ATOM 0 HB3 TYR A 25 2.368 -4.193 -2.597 1.00 0.00 H new ATOM 0 HD1 TYR A 25 4.111 -4.804 -0.929 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -0.073 -5.283 -0.084 1.00 0.00 H new ATOM 0 HE1 TYR A 25 4.666 -6.289 0.975 1.00 0.00 H new ATOM 0 HE2 TYR A 25 0.484 -6.771 1.820 1.00 0.00 H new ATOM 0 HH TYR A 25 3.760 -7.928 2.385 1.00 0.00 H new ATOM 405 N ASN A 26 3.358 -2.120 0.300 1.00 0.00 N ATOM 406 CA ASN A 26 4.713 -1.754 0.816 1.00 0.00 C ATOM 407 C ASN A 26 5.341 -2.989 1.475 1.00 0.00 C ATOM 408 O ASN A 26 4.754 -3.587 2.368 1.00 0.00 O ATOM 409 CB ASN A 26 4.581 -0.637 1.862 1.00 0.00 C ATOM 410 CG ASN A 26 4.996 0.703 1.248 1.00 0.00 C ATOM 411 OD1 ASN A 26 6.156 0.922 0.961 1.00 0.00 O ATOM 412 ND2 ASN A 26 4.089 1.616 1.040 1.00 0.00 N ATOM 0 H ASN A 26 2.671 -2.309 1.029 1.00 0.00 H new ATOM 0 HA ASN A 26 5.339 -1.408 -0.006 1.00 0.00 H new ATOM 0 HB2 ASN A 26 3.553 -0.581 2.219 1.00 0.00 H new ATOM 0 HB3 ASN A 26 5.206 -0.860 2.726 1.00 0.00 H new ATOM 0 HD21 ASN A 26 4.353 2.515 0.636 1.00 0.00 H new ATOM 0 HD22 ASN A 26 3.115 1.432 1.281 1.00 0.00 H new ATOM 419 N SER A 27 6.524 -3.361 1.038 1.00 0.00 N ATOM 420 CA SER A 27 7.225 -4.553 1.616 1.00 0.00 C ATOM 421 C SER A 27 7.589 -4.276 3.077 1.00 0.00 C ATOM 422 O SER A 27 7.343 -5.096 3.948 1.00 0.00 O ATOM 423 CB SER A 27 8.501 -4.824 0.820 1.00 0.00 C ATOM 424 OG SER A 27 8.211 -5.734 -0.234 1.00 0.00 O ATOM 0 H SER A 27 7.038 -2.883 0.298 1.00 0.00 H new ATOM 0 HA SER A 27 6.568 -5.421 1.564 1.00 0.00 H new ATOM 0 HB2 SER A 27 8.895 -3.892 0.414 1.00 0.00 H new ATOM 0 HB3 SER A 27 9.270 -5.238 1.472 1.00 0.00 H new ATOM 0 HG SER A 27 8.758 -6.540 -0.130 1.00 0.00 H new ATOM 430 N HIS A 28 8.176 -3.125 3.341 1.00 0.00 N ATOM 431 CA HIS A 28 8.576 -2.761 4.738 1.00 0.00 C ATOM 432 C HIS A 28 7.345 -2.771 5.645 1.00 0.00 C ATOM 433 O HIS A 28 7.420 -3.169 6.795 1.00 0.00 O ATOM 434 CB HIS A 28 9.194 -1.361 4.742 1.00 0.00 C ATOM 435 CG HIS A 28 10.328 -1.299 3.751 1.00 0.00 C ATOM 436 ND1 HIS A 28 11.117 -0.169 3.608 1.00 0.00 N ATOM 437 CD2 HIS A 28 10.817 -2.212 2.848 1.00 0.00 C ATOM 438 CE1 HIS A 28 12.028 -0.429 2.651 1.00 0.00 C ATOM 439 NE2 HIS A 28 11.890 -1.661 2.155 1.00 0.00 N ATOM 0 H HIS A 28 8.395 -2.419 2.638 1.00 0.00 H new ATOM 0 HA HIS A 28 9.303 -3.485 5.105 1.00 0.00 H new ATOM 0 HB2 HIS A 28 8.437 -0.619 4.489 1.00 0.00 H new ATOM 0 HB3 HIS A 28 9.558 -1.117 5.740 1.00 0.00 H new ATOM 0 HD2 HIS A 28 10.427 -3.208 2.699 1.00 0.00 H new ATOM 0 HE1 HIS A 28 12.780 0.274 2.324 1.00 0.00 H new ATOM 0 HE2 HIS A 28 12.450 -2.103 1.426 1.00 0.00 H new ATOM 447 N LEU A 29 6.217 -2.339 5.121 1.00 0.00 N ATOM 448 CA LEU A 29 4.953 -2.310 5.921 1.00 0.00 C ATOM 449 C LEU A 29 4.318 -3.701 5.935 1.00 0.00 C ATOM 450 O LEU A 29 3.559 -4.028 6.834 1.00 0.00 O ATOM 451 CB LEU A 29 3.976 -1.309 5.294 1.00 0.00 C ATOM 452 CG LEU A 29 2.805 -1.059 6.252 1.00 0.00 C ATOM 453 CD1 LEU A 29 3.070 0.212 7.076 1.00 0.00 C ATOM 454 CD2 LEU A 29 1.513 -0.890 5.441 1.00 0.00 C ATOM 0 H LEU A 29 6.122 -2.003 4.163 1.00 0.00 H new ATOM 0 HA LEU A 29 5.180 -2.008 6.943 1.00 0.00 H new ATOM 0 HB2 LEU A 29 4.489 -0.372 5.079 1.00 0.00 H new ATOM 0 HB3 LEU A 29 3.605 -1.694 4.344 1.00 0.00 H new ATOM 0 HG LEU A 29 2.702 -1.907 6.929 1.00 0.00 H new ATOM 0 HD11 LEU A 29 2.235 0.386 7.755 1.00 0.00 H new ATOM 0 HD12 LEU A 29 3.987 0.088 7.652 1.00 0.00 H new ATOM 0 HD13 LEU A 29 3.176 1.065 6.406 1.00 0.00 H new ATOM 0 HD21 LEU A 29 0.678 -0.712 6.119 1.00 0.00 H new ATOM 0 HD22 LEU A 29 1.617 -0.043 4.763 1.00 0.00 H new ATOM 0 HD23 LEU A 29 1.325 -1.795 4.864 1.00 0.00 H new ATOM 466 N HIS A 30 4.627 -4.518 4.948 1.00 0.00 N ATOM 467 CA HIS A 30 4.056 -5.901 4.875 1.00 0.00 C ATOM 468 C HIS A 30 2.531 -5.793 4.710 1.00 0.00 C ATOM 469 O HIS A 30 1.787 -6.676 5.111 1.00 0.00 O ATOM 470 CB HIS A 30 4.392 -6.652 6.175 1.00 0.00 C ATOM 471 CG HIS A 30 5.464 -7.664 5.903 1.00 0.00 C ATOM 472 ND1 HIS A 30 5.198 -9.013 5.732 1.00 0.00 N ATOM 473 CD2 HIS A 30 6.818 -7.523 5.760 1.00 0.00 C ATOM 474 CE1 HIS A 30 6.373 -9.627 5.499 1.00 0.00 C ATOM 475 NE2 HIS A 30 7.393 -8.764 5.506 1.00 0.00 N ATOM 0 H HIS A 30 5.258 -4.279 4.183 1.00 0.00 H new ATOM 0 HA HIS A 30 4.478 -6.444 4.029 1.00 0.00 H new ATOM 0 HB2 HIS A 30 4.726 -5.949 6.938 1.00 0.00 H new ATOM 0 HB3 HIS A 30 3.501 -7.145 6.564 1.00 0.00 H new ATOM 0 HD2 HIS A 30 7.358 -6.590 5.833 1.00 0.00 H new ATOM 0 HE1 HIS A 30 6.478 -10.688 5.327 1.00 0.00 H new ATOM 0 HE2 HIS A 30 8.381 -8.971 5.357 1.00 0.00 H new ATOM 483 N LYS A 31 2.075 -4.705 4.121 1.00 0.00 N ATOM 484 CA LYS A 31 0.609 -4.486 3.913 1.00 0.00 C ATOM 485 C LYS A 31 0.419 -3.428 2.829 1.00 0.00 C ATOM 486 O LYS A 31 1.352 -3.078 2.123 1.00 0.00 O ATOM 487 CB LYS A 31 -0.019 -4.005 5.232 1.00 0.00 C ATOM 488 CG LYS A 31 -0.854 -5.131 5.854 1.00 0.00 C ATOM 489 CD LYS A 31 -2.340 -4.910 5.544 1.00 0.00 C ATOM 490 CE LYS A 31 -2.772 -5.813 4.382 1.00 0.00 C ATOM 491 NZ LYS A 31 -4.062 -6.478 4.722 1.00 0.00 N ATOM 0 H LYS A 31 2.669 -3.952 3.773 1.00 0.00 H new ATOM 0 HA LYS A 31 0.127 -5.413 3.604 1.00 0.00 H new ATOM 0 HB2 LYS A 31 0.763 -3.695 5.925 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -0.647 -3.133 5.049 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -0.531 -6.095 5.461 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -0.698 -5.158 6.933 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -2.941 -5.127 6.427 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -2.515 -3.865 5.288 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -2.883 -5.224 3.472 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -2.005 -6.562 4.185 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -4.355 -7.090 3.934 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -3.941 -7.052 5.580 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -4.791 -5.756 4.889 1.00 0.00 H new ATOM 505 N CYS A 32 -0.783 -2.925 2.703 1.00 0.00 N ATOM 506 CA CYS A 32 -1.071 -1.882 1.674 1.00 0.00 C ATOM 507 C CYS A 32 -0.964 -0.499 2.304 1.00 0.00 C ATOM 508 O CYS A 32 -1.169 -0.332 3.495 1.00 0.00 O ATOM 509 CB CYS A 32 -2.488 -2.049 1.133 1.00 0.00 C ATOM 510 SG CYS A 32 -2.645 -1.088 -0.384 1.00 0.00 S ATOM 0 H CYS A 32 -1.584 -3.195 3.274 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.350 -1.990 0.864 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -2.696 -3.101 0.937 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -3.216 -1.712 1.871 1.00 0.00 H new ATOM 515 N GLN A 33 -0.672 0.486 1.491 1.00 0.00 N ATOM 516 CA GLN A 33 -0.568 1.891 1.978 1.00 0.00 C ATOM 517 C GLN A 33 -1.193 2.798 0.929 1.00 0.00 C ATOM 518 O GLN A 33 -1.185 2.483 -0.250 1.00 0.00 O ATOM 519 CB GLN A 33 0.895 2.288 2.179 1.00 0.00 C ATOM 520 CG GLN A 33 0.952 3.682 2.814 1.00 0.00 C ATOM 521 CD GLN A 33 2.407 4.097 3.039 1.00 0.00 C ATOM 522 OE1 GLN A 33 3.216 3.306 3.483 1.00 0.00 O ATOM 523 NE2 GLN A 33 2.776 5.318 2.755 1.00 0.00 N ATOM 0 H GLN A 33 -0.499 0.370 0.493 1.00 0.00 H new ATOM 0 HA GLN A 33 -1.083 1.985 2.934 1.00 0.00 H new ATOM 0 HB2 GLN A 33 1.397 1.562 2.819 1.00 0.00 H new ATOM 0 HB3 GLN A 33 1.420 2.288 1.224 1.00 0.00 H new ATOM 0 HG2 GLN A 33 0.455 4.405 2.168 1.00 0.00 H new ATOM 0 HG3 GLN A 33 0.415 3.680 3.763 1.00 0.00 H new ATOM 0 HE21 GLN A 33 2.097 5.982 2.382 1.00 0.00 H new ATOM 0 HE22 GLN A 33 3.743 5.607 2.906 1.00 0.00 H new ATOM 532 N LYS A 34 -1.735 3.912 1.353 1.00 0.00 N ATOM 533 CA LYS A 34 -2.376 4.855 0.397 1.00 0.00 C ATOM 534 C LYS A 34 -1.416 6.007 0.093 1.00 0.00 C ATOM 535 O LYS A 34 -0.593 6.365 0.921 1.00 0.00 O ATOM 536 CB LYS A 34 -3.676 5.382 1.018 1.00 0.00 C ATOM 537 CG LYS A 34 -3.378 6.269 2.238 1.00 0.00 C ATOM 538 CD LYS A 34 -4.400 5.983 3.341 1.00 0.00 C ATOM 539 CE LYS A 34 -3.938 4.780 4.162 1.00 0.00 C ATOM 540 NZ LYS A 34 -5.127 4.070 4.712 1.00 0.00 N ATOM 0 H LYS A 34 -1.759 4.207 2.329 1.00 0.00 H new ATOM 0 HA LYS A 34 -2.608 4.345 -0.538 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -4.234 5.953 0.275 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -4.307 4.545 1.317 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -2.369 6.076 2.603 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -3.418 7.321 1.954 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -4.510 6.856 3.985 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -5.378 5.784 2.903 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -3.353 4.104 3.539 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -3.289 5.108 4.974 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -4.814 3.251 5.271 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -5.668 4.718 5.320 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -5.730 3.745 3.929 1.00 0.00 H new ATOM 554 N PHE A 35 -1.528 6.589 -1.080 1.00 0.00 N ATOM 555 CA PHE A 35 -0.639 7.725 -1.454 1.00 0.00 C ATOM 556 C PHE A 35 -1.452 8.782 -2.226 1.00 0.00 C ATOM 557 O PHE A 35 -2.619 8.570 -2.546 1.00 0.00 O ATOM 558 CB PHE A 35 0.573 7.189 -2.249 1.00 0.00 C ATOM 559 CG PHE A 35 0.247 6.945 -3.706 1.00 0.00 C ATOM 560 CD1 PHE A 35 0.296 8.007 -4.611 1.00 0.00 C ATOM 561 CD2 PHE A 35 -0.073 5.657 -4.151 1.00 0.00 C ATOM 562 CE1 PHE A 35 0.022 7.788 -5.965 1.00 0.00 C ATOM 563 CE2 PHE A 35 -0.343 5.434 -5.505 1.00 0.00 C ATOM 564 CZ PHE A 35 -0.298 6.501 -6.414 1.00 0.00 C ATOM 0 H PHE A 35 -2.204 6.320 -1.795 1.00 0.00 H new ATOM 0 HA PHE A 35 -0.244 8.217 -0.565 1.00 0.00 H new ATOM 0 HB2 PHE A 35 1.394 7.902 -2.178 1.00 0.00 H new ATOM 0 HB3 PHE A 35 0.918 6.259 -1.796 1.00 0.00 H new ATOM 0 HD1 PHE A 35 0.546 8.999 -4.265 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -0.111 4.837 -3.450 1.00 0.00 H new ATOM 0 HE1 PHE A 35 0.057 8.611 -6.664 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -0.586 4.440 -5.851 1.00 0.00 H new ATOM 0 HZ PHE A 35 -0.510 6.330 -7.459 1.00 0.00 H new ATOM 574 N ASN A 36 -0.849 9.925 -2.484 1.00 0.00 N ATOM 575 CA ASN A 36 -1.560 11.046 -3.182 1.00 0.00 C ATOM 576 C ASN A 36 -1.283 11.028 -4.685 1.00 0.00 C ATOM 577 O ASN A 36 -0.148 10.918 -5.117 1.00 0.00 O ATOM 578 CB ASN A 36 -1.067 12.370 -2.604 1.00 0.00 C ATOM 579 CG ASN A 36 -2.180 13.416 -2.682 1.00 0.00 C ATOM 580 OD1 ASN A 36 -2.350 14.064 -3.696 1.00 0.00 O ATOM 581 ND2 ASN A 36 -2.949 13.610 -1.646 1.00 0.00 N ATOM 0 H ASN A 36 0.119 10.128 -2.236 1.00 0.00 H new ATOM 0 HA ASN A 36 -2.633 10.927 -3.029 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -0.757 12.232 -1.568 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -0.192 12.715 -3.155 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -3.694 14.306 -1.687 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -2.806 13.066 -0.795 1.00 0.00 H new ATOM 588 N TYR A 37 -2.330 11.158 -5.473 1.00 0.00 N ATOM 589 CA TYR A 37 -2.187 11.171 -6.960 1.00 0.00 C ATOM 590 C TYR A 37 -3.184 12.170 -7.556 1.00 0.00 C ATOM 591 O TYR A 37 -4.128 12.573 -6.898 1.00 0.00 O ATOM 592 CB TYR A 37 -2.471 9.775 -7.518 1.00 0.00 C ATOM 593 CG TYR A 37 -2.122 9.749 -8.986 1.00 0.00 C ATOM 594 CD1 TYR A 37 -0.843 10.137 -9.407 1.00 0.00 C ATOM 595 CD2 TYR A 37 -3.077 9.350 -9.927 1.00 0.00 C ATOM 596 CE1 TYR A 37 -0.520 10.125 -10.767 1.00 0.00 C ATOM 597 CE2 TYR A 37 -2.755 9.340 -11.290 1.00 0.00 C ATOM 598 CZ TYR A 37 -1.477 9.727 -11.710 1.00 0.00 C ATOM 599 OH TYR A 37 -1.161 9.720 -13.053 1.00 0.00 O ATOM 0 H TYR A 37 -3.289 11.257 -5.139 1.00 0.00 H new ATOM 0 HA TYR A 37 -1.171 11.464 -7.223 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -1.887 9.029 -6.979 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -3.521 9.520 -7.377 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -0.106 10.446 -8.680 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -4.062 9.050 -9.603 1.00 0.00 H new ATOM 0 HE1 TYR A 37 0.467 10.422 -11.091 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -3.493 9.034 -12.017 1.00 0.00 H new ATOM 0 HH TYR A 37 -1.936 9.417 -13.570 1.00 0.00 H new ATOM 609 N GLY A 38 -2.972 12.567 -8.796 1.00 0.00 N ATOM 610 CA GLY A 38 -3.894 13.540 -9.464 1.00 0.00 C ATOM 611 C GLY A 38 -4.222 13.043 -10.874 1.00 0.00 C ATOM 612 O GLY A 38 -5.286 12.495 -11.111 1.00 0.00 O ATOM 0 H GLY A 38 -2.192 12.253 -9.374 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -4.810 13.648 -8.882 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -3.429 14.524 -9.512 1.00 0.00 H new ATOM 616 N GLY A 39 -3.309 13.236 -11.800 1.00 0.00 N ATOM 617 CA GLY A 39 -3.529 12.785 -13.212 1.00 0.00 C ATOM 618 C GLY A 39 -2.470 13.410 -14.122 1.00 0.00 C ATOM 619 O GLY A 39 -2.768 13.838 -15.225 1.00 0.00 O ATOM 0 H GLY A 39 -2.412 13.692 -11.634 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -3.476 11.698 -13.269 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -4.526 13.074 -13.545 1.00 0.00 H new ATOM 623 N CYS A 40 -1.237 13.457 -13.661 1.00 0.00 N ATOM 624 CA CYS A 40 -0.129 14.045 -14.476 1.00 0.00 C ATOM 625 C CYS A 40 0.934 12.968 -14.739 1.00 0.00 C ATOM 626 O CYS A 40 2.107 13.268 -14.911 1.00 0.00 O ATOM 627 CB CYS A 40 0.492 15.219 -13.713 1.00 0.00 C ATOM 628 SG CYS A 40 -0.790 16.439 -13.332 1.00 0.00 S ATOM 0 H CYS A 40 -0.953 13.108 -12.745 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.519 14.403 -15.429 1.00 0.00 H new ATOM 0 HB2 CYS A 40 0.956 14.864 -12.793 1.00 0.00 H new ATOM 0 HB3 CYS A 40 1.280 15.678 -14.310 1.00 0.00 H new ATOM 633 N GLY A 41 0.520 11.717 -14.772 1.00 0.00 N ATOM 634 CA GLY A 41 1.477 10.593 -15.025 1.00 0.00 C ATOM 635 C GLY A 41 2.044 10.088 -13.696 1.00 0.00 C ATOM 636 O GLY A 41 1.998 10.779 -12.691 1.00 0.00 O ATOM 0 H GLY A 41 -0.449 11.429 -14.633 1.00 0.00 H new ATOM 0 HA2 GLY A 41 0.970 9.781 -15.547 1.00 0.00 H new ATOM 0 HA3 GLY A 41 2.287 10.931 -15.672 1.00 0.00 H new ATOM 640 N GLY A 42 2.574 8.883 -13.698 1.00 0.00 N ATOM 641 CA GLY A 42 3.159 8.285 -12.456 1.00 0.00 C ATOM 642 C GLY A 42 3.638 6.862 -12.754 1.00 0.00 C ATOM 643 O GLY A 42 3.731 6.463 -13.905 1.00 0.00 O ATOM 0 H GLY A 42 2.625 8.283 -14.521 1.00 0.00 H new ATOM 0 HA2 GLY A 42 3.991 8.894 -12.103 1.00 0.00 H new ATOM 0 HA3 GLY A 42 2.414 8.271 -11.660 1.00 0.00 H new ATOM 647 N ASN A 43 3.939 6.102 -11.722 1.00 0.00 N ATOM 648 CA ASN A 43 4.416 4.693 -11.910 1.00 0.00 C ATOM 649 C ASN A 43 3.213 3.767 -12.113 1.00 0.00 C ATOM 650 O ASN A 43 2.082 4.221 -12.195 1.00 0.00 O ATOM 651 CB ASN A 43 5.194 4.251 -10.666 1.00 0.00 C ATOM 652 CG ASN A 43 6.507 5.037 -10.560 1.00 0.00 C ATOM 653 OD1 ASN A 43 6.557 6.212 -10.869 1.00 0.00 O ATOM 654 ND2 ASN A 43 7.579 4.431 -10.122 1.00 0.00 N ATOM 0 H ASN A 43 3.873 6.403 -10.750 1.00 0.00 H new ATOM 0 HA ASN A 43 5.064 4.642 -12.785 1.00 0.00 H new ATOM 0 HB2 ASN A 43 4.590 4.414 -9.773 1.00 0.00 H new ATOM 0 HB3 ASN A 43 5.404 3.183 -10.719 1.00 0.00 H new ATOM 0 HD21 ASN A 43 8.457 4.944 -10.040 1.00 0.00 H new ATOM 0 HD22 ASN A 43 7.538 3.445 -9.863 1.00 0.00 H new ATOM 661 N ALA A 44 3.456 2.475 -12.188 1.00 0.00 N ATOM 662 CA ALA A 44 2.342 1.492 -12.378 1.00 0.00 C ATOM 663 C ALA A 44 1.757 1.117 -11.016 1.00 0.00 C ATOM 664 O ALA A 44 0.594 0.760 -10.913 1.00 0.00 O ATOM 665 CB ALA A 44 2.878 0.232 -13.063 1.00 0.00 C ATOM 0 H ALA A 44 4.386 2.060 -12.125 1.00 0.00 H new ATOM 0 HA ALA A 44 1.567 1.941 -12.999 1.00 0.00 H new ATOM 0 HB1 ALA A 44 2.065 -0.481 -13.200 1.00 0.00 H new ATOM 0 HB2 ALA A 44 3.297 0.496 -14.034 1.00 0.00 H new ATOM 0 HB3 ALA A 44 3.654 -0.217 -12.443 1.00 0.00 H new ATOM 671 N ASN A 45 2.562 1.196 -9.973 1.00 0.00 N ATOM 672 CA ASN A 45 2.087 0.850 -8.598 1.00 0.00 C ATOM 673 C ASN A 45 1.081 1.899 -8.120 1.00 0.00 C ATOM 674 O ASN A 45 1.455 2.968 -7.661 1.00 0.00 O ATOM 675 CB ASN A 45 3.287 0.811 -7.647 1.00 0.00 C ATOM 676 CG ASN A 45 3.832 -0.615 -7.582 1.00 0.00 C ATOM 677 OD1 ASN A 45 4.744 -0.965 -8.306 1.00 0.00 O ATOM 678 ND2 ASN A 45 3.309 -1.459 -6.735 1.00 0.00 N ATOM 0 H ASN A 45 3.538 1.489 -10.024 1.00 0.00 H new ATOM 0 HA ASN A 45 1.601 -0.126 -8.613 1.00 0.00 H new ATOM 0 HB2 ASN A 45 4.063 1.494 -7.993 1.00 0.00 H new ATOM 0 HB3 ASN A 45 2.989 1.145 -6.653 1.00 0.00 H new ATOM 0 HD21 ASN A 45 3.665 -2.413 -6.680 1.00 0.00 H new ATOM 0 HD22 ASN A 45 2.544 -1.164 -6.128 1.00 0.00 H new ATOM 685 N ASN A 46 -0.194 1.590 -8.227 1.00 0.00 N ATOM 686 CA ASN A 46 -1.262 2.540 -7.786 1.00 0.00 C ATOM 687 C ASN A 46 -2.628 1.887 -7.977 1.00 0.00 C ATOM 688 O ASN A 46 -3.048 1.621 -9.091 1.00 0.00 O ATOM 689 CB ASN A 46 -1.183 3.826 -8.609 1.00 0.00 C ATOM 690 CG ASN A 46 -1.286 3.493 -10.101 1.00 0.00 C ATOM 691 OD1 ASN A 46 -0.312 3.114 -10.720 1.00 0.00 O ATOM 692 ND2 ASN A 46 -2.436 3.618 -10.707 1.00 0.00 N ATOM 0 H ASN A 46 -0.540 0.709 -8.606 1.00 0.00 H new ATOM 0 HA ASN A 46 -1.120 2.784 -6.733 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -1.988 4.503 -8.321 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -0.245 4.342 -8.406 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -2.516 3.397 -11.700 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -3.254 3.936 -10.188 1.00 0.00 H new ATOM 699 N PHE A 47 -3.309 1.628 -6.888 1.00 0.00 N ATOM 700 CA PHE A 47 -4.660 0.980 -6.955 1.00 0.00 C ATOM 701 C PHE A 47 -5.724 1.953 -6.452 1.00 0.00 C ATOM 702 O PHE A 47 -5.460 3.132 -6.277 1.00 0.00 O ATOM 703 CB PHE A 47 -4.676 -0.280 -6.085 1.00 0.00 C ATOM 704 CG PHE A 47 -3.489 -1.149 -6.423 1.00 0.00 C ATOM 705 CD1 PHE A 47 -3.349 -1.680 -7.709 1.00 0.00 C ATOM 706 CD2 PHE A 47 -2.532 -1.422 -5.444 1.00 0.00 C ATOM 707 CE1 PHE A 47 -2.247 -2.485 -8.017 1.00 0.00 C ATOM 708 CE2 PHE A 47 -1.427 -2.226 -5.750 1.00 0.00 C ATOM 709 CZ PHE A 47 -1.285 -2.759 -7.037 1.00 0.00 C ATOM 0 H PHE A 47 -2.985 1.840 -5.944 1.00 0.00 H new ATOM 0 HA PHE A 47 -4.872 0.710 -7.989 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -4.649 -0.005 -5.030 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -5.601 -0.833 -6.247 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -4.091 -1.469 -8.464 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -2.644 -1.013 -4.451 1.00 0.00 H new ATOM 0 HE1 PHE A 47 -2.138 -2.895 -9.010 1.00 0.00 H new ATOM 0 HE2 PHE A 47 -0.685 -2.435 -4.994 1.00 0.00 H new ATOM 0 HZ PHE A 47 -0.434 -3.381 -7.274 1.00 0.00 H new ATOM 719 N LYS A 48 -6.922 1.458 -6.222 1.00 0.00 N ATOM 720 CA LYS A 48 -8.031 2.328 -5.730 1.00 0.00 C ATOM 721 C LYS A 48 -8.108 2.259 -4.205 1.00 0.00 C ATOM 722 O LYS A 48 -8.373 3.255 -3.555 1.00 0.00 O ATOM 723 CB LYS A 48 -9.358 1.856 -6.330 1.00 0.00 C ATOM 724 CG LYS A 48 -10.238 3.071 -6.632 1.00 0.00 C ATOM 725 CD LYS A 48 -11.236 2.720 -7.736 1.00 0.00 C ATOM 726 CE LYS A 48 -11.982 3.984 -8.164 1.00 0.00 C ATOM 727 NZ LYS A 48 -13.129 3.615 -9.038 1.00 0.00 N ATOM 0 H LYS A 48 -7.175 0.479 -6.357 1.00 0.00 H new ATOM 0 HA LYS A 48 -7.839 3.357 -6.034 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -9.176 1.289 -7.243 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -9.867 1.188 -5.635 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -10.770 3.380 -5.732 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -9.619 3.913 -6.942 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -10.714 2.286 -8.589 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -11.942 1.971 -7.379 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -12.339 4.522 -7.286 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -11.307 4.654 -8.696 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -13.635 4.476 -9.328 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -12.777 3.119 -9.882 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -13.777 2.992 -8.515 1.00 0.00 H new ATOM 741 N THR A 49 -7.881 1.091 -3.637 1.00 0.00 N ATOM 742 CA THR A 49 -7.939 0.937 -2.151 1.00 0.00 C ATOM 743 C THR A 49 -7.163 -0.327 -1.751 1.00 0.00 C ATOM 744 O THR A 49 -6.324 -0.807 -2.497 1.00 0.00 O ATOM 745 CB THR A 49 -9.409 0.831 -1.671 1.00 0.00 C ATOM 746 OG1 THR A 49 -10.307 1.186 -2.718 1.00 0.00 O ATOM 747 CG2 THR A 49 -9.636 1.766 -0.476 1.00 0.00 C ATOM 0 H THR A 49 -7.657 0.237 -4.147 1.00 0.00 H new ATOM 0 HA THR A 49 -7.490 1.812 -1.681 1.00 0.00 H new ATOM 0 HB THR A 49 -9.598 -0.201 -1.375 1.00 0.00 H new ATOM 0 HG1 THR A 49 -11.230 1.112 -2.397 1.00 0.00 H new ATOM 0 HG21 THR A 49 -10.671 1.687 -0.143 1.00 0.00 H new ATOM 0 HG22 THR A 49 -8.970 1.483 0.339 1.00 0.00 H new ATOM 0 HG23 THR A 49 -9.428 2.794 -0.774 1.00 0.00 H new ATOM 755 N ILE A 50 -7.442 -0.855 -0.577 1.00 0.00 N ATOM 756 CA ILE A 50 -6.739 -2.083 -0.084 1.00 0.00 C ATOM 757 C ILE A 50 -7.291 -3.331 -0.783 1.00 0.00 C ATOM 758 O ILE A 50 -6.625 -4.345 -0.839 1.00 0.00 O ATOM 759 CB ILE A 50 -6.947 -2.234 1.429 1.00 0.00 C ATOM 760 CG1 ILE A 50 -6.664 -0.896 2.137 1.00 0.00 C ATOM 761 CG2 ILE A 50 -5.998 -3.312 1.969 1.00 0.00 C ATOM 762 CD1 ILE A 50 -7.984 -0.250 2.565 1.00 0.00 C ATOM 0 H ILE A 50 -8.138 -0.479 0.067 1.00 0.00 H new ATOM 0 HA ILE A 50 -5.677 -1.981 -0.305 1.00 0.00 H new ATOM 0 HB ILE A 50 -7.980 -2.525 1.621 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -6.030 -1.061 3.008 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -6.121 -0.228 1.469 1.00 0.00 H new ATOM 0 HG21 ILE A 50 -6.144 -3.420 3.044 1.00 0.00 H new ATOM 0 HG22 ILE A 50 -6.208 -4.261 1.476 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -4.966 -3.021 1.771 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -7.780 0.697 3.066 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -8.603 -0.070 1.686 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -8.510 -0.916 3.249 1.00 0.00 H new ATOM 774 N ASP A 51 -8.504 -3.265 -1.299 1.00 0.00 N ATOM 775 CA ASP A 51 -9.114 -4.452 -1.983 1.00 0.00 C ATOM 776 C ASP A 51 -8.276 -4.836 -3.204 1.00 0.00 C ATOM 777 O ASP A 51 -7.622 -5.866 -3.209 1.00 0.00 O ATOM 778 CB ASP A 51 -10.541 -4.114 -2.420 1.00 0.00 C ATOM 779 CG ASP A 51 -11.361 -3.691 -1.200 1.00 0.00 C ATOM 780 OD1 ASP A 51 -11.361 -2.510 -0.890 1.00 0.00 O ATOM 781 OD2 ASP A 51 -11.976 -4.554 -0.595 1.00 0.00 O ATOM 0 H ASP A 51 -9.096 -2.435 -1.273 1.00 0.00 H new ATOM 0 HA ASP A 51 -9.138 -5.293 -1.290 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -10.526 -3.312 -3.158 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -11.001 -4.979 -2.899 1.00 0.00 H new ATOM 786 N GLU A 52 -8.291 -4.010 -4.230 1.00 0.00 N ATOM 787 CA GLU A 52 -7.495 -4.302 -5.468 1.00 0.00 C ATOM 788 C GLU A 52 -6.008 -4.379 -5.102 1.00 0.00 C ATOM 789 O GLU A 52 -5.244 -5.099 -5.722 1.00 0.00 O ATOM 790 CB GLU A 52 -7.712 -3.179 -6.490 1.00 0.00 C ATOM 791 CG GLU A 52 -7.718 -3.760 -7.905 1.00 0.00 C ATOM 792 CD GLU A 52 -8.192 -2.690 -8.893 1.00 0.00 C ATOM 793 OE1 GLU A 52 -9.391 -2.584 -9.088 1.00 0.00 O ATOM 794 OE2 GLU A 52 -7.348 -1.998 -9.438 1.00 0.00 O ATOM 0 H GLU A 52 -8.825 -3.141 -4.261 1.00 0.00 H new ATOM 0 HA GLU A 52 -7.817 -5.250 -5.898 1.00 0.00 H new ATOM 0 HB2 GLU A 52 -8.656 -2.672 -6.291 1.00 0.00 H new ATOM 0 HB3 GLU A 52 -6.923 -2.433 -6.397 1.00 0.00 H new ATOM 0 HG2 GLU A 52 -6.718 -4.102 -8.174 1.00 0.00 H new ATOM 0 HG3 GLU A 52 -8.375 -4.629 -7.950 1.00 0.00 H new ATOM 801 N CYS A 53 -5.612 -3.625 -4.099 1.00 0.00 N ATOM 802 CA CYS A 53 -4.186 -3.596 -3.647 1.00 0.00 C ATOM 803 C CYS A 53 -3.831 -4.894 -2.913 1.00 0.00 C ATOM 804 O CYS A 53 -2.698 -5.352 -2.971 1.00 0.00 O ATOM 805 CB CYS A 53 -4.024 -2.398 -2.707 1.00 0.00 C ATOM 806 SG CYS A 53 -2.417 -2.434 -1.871 1.00 0.00 S ATOM 0 H CYS A 53 -6.234 -3.017 -3.566 1.00 0.00 H new ATOM 0 HA CYS A 53 -3.519 -3.505 -4.504 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -4.121 -1.472 -3.274 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -4.823 -2.404 -1.965 1.00 0.00 H new ATOM 811 N GLN A 54 -4.781 -5.469 -2.213 1.00 0.00 N ATOM 812 CA GLN A 54 -4.517 -6.727 -1.450 1.00 0.00 C ATOM 813 C GLN A 54 -4.381 -7.909 -2.416 1.00 0.00 C ATOM 814 O GLN A 54 -3.329 -8.514 -2.516 1.00 0.00 O ATOM 815 CB GLN A 54 -5.678 -6.975 -0.477 1.00 0.00 C ATOM 816 CG GLN A 54 -5.397 -8.219 0.371 1.00 0.00 C ATOM 817 CD GLN A 54 -6.699 -8.994 0.595 1.00 0.00 C ATOM 818 OE1 GLN A 54 -7.021 -9.351 1.712 1.00 0.00 O ATOM 819 NE2 GLN A 54 -7.468 -9.272 -0.424 1.00 0.00 N ATOM 0 H GLN A 54 -5.735 -5.116 -2.138 1.00 0.00 H new ATOM 0 HA GLN A 54 -3.586 -6.626 -0.891 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -5.813 -6.108 0.169 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -6.607 -7.106 -1.032 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -4.665 -8.854 -0.129 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -4.966 -7.928 1.329 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -7.200 -8.973 -1.362 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -8.337 -9.788 -0.282 1.00 0.00 H new ATOM 828 N ARG A 55 -5.448 -8.245 -3.101 1.00 0.00 N ATOM 829 CA ARG A 55 -5.439 -9.407 -4.051 1.00 0.00 C ATOM 830 C ARG A 55 -4.293 -9.316 -5.070 1.00 0.00 C ATOM 831 O ARG A 55 -3.820 -10.336 -5.545 1.00 0.00 O ATOM 832 CB ARG A 55 -6.768 -9.440 -4.806 1.00 0.00 C ATOM 833 CG ARG A 55 -6.997 -10.843 -5.371 1.00 0.00 C ATOM 834 CD ARG A 55 -8.442 -10.971 -5.853 1.00 0.00 C ATOM 835 NE ARG A 55 -9.340 -11.173 -4.683 1.00 0.00 N ATOM 836 CZ ARG A 55 -10.600 -11.461 -4.869 1.00 0.00 C ATOM 837 NH1 ARG A 55 -10.937 -12.589 -5.431 1.00 0.00 N ATOM 838 NH2 ARG A 55 -11.523 -10.623 -4.491 1.00 0.00 N ATOM 0 H ARG A 55 -6.341 -7.755 -3.042 1.00 0.00 H new ATOM 0 HA ARG A 55 -5.294 -10.315 -3.465 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -7.585 -9.167 -4.138 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -6.758 -8.708 -5.614 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -6.310 -11.031 -6.196 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -6.790 -11.592 -4.607 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -8.735 -10.074 -6.399 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -8.533 -11.809 -6.544 1.00 0.00 H new ATOM 0 HE ARG A 55 -8.971 -11.086 -3.736 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -10.216 -13.247 -5.726 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -11.922 -12.813 -5.576 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -11.262 -9.741 -4.050 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -12.507 -10.848 -4.637 1.00 0.00 H new ATOM 852 N THR A 56 -3.870 -8.121 -5.436 1.00 0.00 N ATOM 853 CA THR A 56 -2.783 -7.982 -6.467 1.00 0.00 C ATOM 854 C THR A 56 -1.388 -8.273 -5.881 1.00 0.00 C ATOM 855 O THR A 56 -0.624 -9.013 -6.478 1.00 0.00 O ATOM 856 CB THR A 56 -2.812 -6.573 -7.079 1.00 0.00 C ATOM 857 OG1 THR A 56 -1.819 -6.482 -8.091 1.00 0.00 O ATOM 858 CG2 THR A 56 -2.538 -5.519 -6.008 1.00 0.00 C ATOM 0 H THR A 56 -4.229 -7.241 -5.067 1.00 0.00 H new ATOM 0 HA THR A 56 -2.974 -8.722 -7.244 1.00 0.00 H new ATOM 0 HB THR A 56 -3.799 -6.394 -7.505 1.00 0.00 H new ATOM 0 HG1 THR A 56 -1.835 -5.585 -8.485 1.00 0.00 H new ATOM 0 HG21 THR A 56 -2.562 -4.527 -6.459 1.00 0.00 H new ATOM 0 HG22 THR A 56 -3.300 -5.583 -5.231 1.00 0.00 H new ATOM 0 HG23 THR A 56 -1.556 -5.694 -5.568 1.00 0.00 H new ATOM 866 N CYS A 57 -1.039 -7.683 -4.750 1.00 0.00 N ATOM 867 CA CYS A 57 0.329 -7.911 -4.164 1.00 0.00 C ATOM 868 C CYS A 57 0.316 -9.036 -3.122 1.00 0.00 C ATOM 869 O CYS A 57 1.329 -9.680 -2.903 1.00 0.00 O ATOM 870 CB CYS A 57 0.836 -6.623 -3.511 1.00 0.00 C ATOM 871 SG CYS A 57 2.633 -6.726 -3.298 1.00 0.00 S ATOM 0 H CYS A 57 -1.640 -7.058 -4.213 1.00 0.00 H new ATOM 0 HA CYS A 57 0.993 -8.205 -4.977 1.00 0.00 H new ATOM 0 HB2 CYS A 57 0.580 -5.763 -4.130 1.00 0.00 H new ATOM 0 HB3 CYS A 57 0.352 -6.476 -2.546 1.00 0.00 H new ATOM 876 N ALA A 58 -0.808 -9.271 -2.472 1.00 0.00 N ATOM 877 CA ALA A 58 -0.887 -10.354 -1.425 1.00 0.00 C ATOM 878 C ALA A 58 -0.349 -11.675 -1.984 1.00 0.00 C ATOM 879 O ALA A 58 -0.817 -12.160 -3.002 1.00 0.00 O ATOM 880 CB ALA A 58 -2.340 -10.549 -0.988 1.00 0.00 C ATOM 0 H ALA A 58 -1.677 -8.758 -2.622 1.00 0.00 H new ATOM 0 HA ALA A 58 -0.283 -10.053 -0.569 1.00 0.00 H new ATOM 0 HB1 ALA A 58 -2.391 -11.332 -0.232 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -2.723 -9.617 -0.571 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -2.943 -10.836 -1.849 1.00 0.00 H new