USER MOD reduce.3.24.130724 H: found=0, std=0, add=370, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 370 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 33 MET CE :methyl -148:sc= -1.09 (180deg=-2.26) USER MOD Set 1.2: A 38 ASN : amide:sc= -3.25! C(o=-4.3!,f=-9!) USER MOD Single : A 8 GLN : amide:sc= -0.347 K(o=-0.35,f=-2.5!) USER MOD Single : A 12 GLN : amide:sc= -0.013 X(o=-0.013,f=-0.0071) USER MOD Single : A 15 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 19 GLN : amide:sc=-0.00239 X(o=-0.0024,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 32 CYS SG : rot 180:sc= -3.14 USER MOD Single : A 35 GLN : amide:sc= -0.0222 K(o=-0.022,f=-0.53) USER MOD Single : A 36 ASN : amide:sc= 1.05 K(o=1,f=-0.66) USER MOD Single : A 37 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 39 ASN : amide:sc= -0.766 X(o=-0.77,f=-0.86) USER MOD Single : A 43 CYS SG : rot -120:sc= -0.934 USER MOD Single : A 44 CYS SG : rot 57:sc= 0.533 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 49 GLN : amide:sc= -0.48 K(o=-0.48,f=-1.7!) USER MOD Single : A 51 SER OG : rot 180:sc= -0.116 USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 66 N GLN A 8 9.479 -2.899 -11.630 1.00 0.00 N ATOM 67 CA GLN A 8 10.194 -2.939 -10.365 1.00 0.00 C ATOM 68 C GLN A 8 9.637 -1.883 -9.408 1.00 0.00 C ATOM 69 O GLN A 8 9.221 -0.808 -9.837 1.00 0.00 O ATOM 70 CB GLN A 8 11.697 -2.748 -10.578 1.00 0.00 C ATOM 71 CG GLN A 8 12.499 -3.425 -9.465 1.00 0.00 C ATOM 72 CD GLN A 8 13.451 -2.433 -8.794 1.00 0.00 C ATOM 73 OE1 GLN A 8 13.688 -1.338 -9.276 1.00 0.00 O ATOM 74 NE2 GLN A 8 13.980 -2.876 -7.657 1.00 0.00 N ATOM 0 HA GLN A 8 10.046 -3.922 -9.917 1.00 0.00 H new ATOM 0 HB2 GLN A 8 11.987 -3.163 -11.544 1.00 0.00 H new ATOM 0 HB3 GLN A 8 11.932 -1.684 -10.605 1.00 0.00 H new ATOM 0 HG2 GLN A 8 11.818 -3.840 -8.722 1.00 0.00 H new ATOM 0 HG3 GLN A 8 13.068 -4.258 -9.877 1.00 0.00 H new ATOM 0 HE21 GLN A 8 13.738 -3.804 -7.310 1.00 0.00 H new ATOM 0 HE22 GLN A 8 14.627 -2.288 -7.132 1.00 0.00 H new ATOM 83 N ILE A 9 9.648 -2.227 -8.128 1.00 0.00 N ATOM 84 CA ILE A 9 9.149 -1.322 -7.106 1.00 0.00 C ATOM 85 C ILE A 9 9.714 0.079 -7.352 1.00 0.00 C ATOM 86 O ILE A 9 10.865 0.225 -7.760 1.00 0.00 O ATOM 87 CB ILE A 9 9.452 -1.870 -5.711 1.00 0.00 C ATOM 88 CG1 ILE A 9 8.396 -2.891 -5.281 1.00 0.00 C ATOM 89 CG2 ILE A 9 9.598 -0.736 -4.695 1.00 0.00 C ATOM 90 CD1 ILE A 9 7.065 -2.204 -4.970 1.00 0.00 C ATOM 0 H ILE A 9 9.994 -3.119 -7.776 1.00 0.00 H new ATOM 0 HA ILE A 9 8.063 -1.244 -7.164 1.00 0.00 H new ATOM 0 HB ILE A 9 10.408 -2.392 -5.751 1.00 0.00 H new ATOM 0 HG12 ILE A 9 8.253 -3.627 -6.072 1.00 0.00 H new ATOM 0 HG13 ILE A 9 8.745 -3.432 -4.401 1.00 0.00 H new ATOM 0 HG21 ILE A 9 9.813 -1.154 -3.712 1.00 0.00 H new ATOM 0 HG22 ILE A 9 10.414 -0.080 -4.997 1.00 0.00 H new ATOM 0 HG23 ILE A 9 8.671 -0.165 -4.651 1.00 0.00 H new ATOM 0 HD11 ILE A 9 6.332 -2.951 -4.667 1.00 0.00 H new ATOM 0 HD12 ILE A 9 7.206 -1.486 -4.162 1.00 0.00 H new ATOM 0 HD13 ILE A 9 6.707 -1.684 -5.859 1.00 0.00 H new ATOM 102 N ASP A 10 8.877 1.073 -7.094 1.00 0.00 N ATOM 103 CA ASP A 10 9.278 2.457 -7.282 1.00 0.00 C ATOM 104 C ASP A 10 9.408 3.136 -5.917 1.00 0.00 C ATOM 105 O ASP A 10 8.409 3.527 -5.316 1.00 0.00 O ATOM 106 CB ASP A 10 8.235 3.227 -8.095 1.00 0.00 C ATOM 107 CG ASP A 10 8.611 4.673 -8.425 1.00 0.00 C ATOM 108 OD1 ASP A 10 9.220 5.316 -7.543 1.00 0.00 O ATOM 109 OD2 ASP A 10 8.282 5.102 -9.552 1.00 0.00 O ATOM 0 H ASP A 10 7.923 0.948 -6.756 1.00 0.00 H new ATOM 0 HA ASP A 10 10.228 2.463 -7.816 1.00 0.00 H new ATOM 0 HB2 ASP A 10 8.056 2.692 -9.028 1.00 0.00 H new ATOM 0 HB3 ASP A 10 7.295 3.229 -7.543 1.00 0.00 H new ATOM 114 N PHE A 11 10.649 3.254 -5.467 1.00 0.00 N ATOM 115 CA PHE A 11 10.923 3.879 -4.184 1.00 0.00 C ATOM 116 C PHE A 11 10.459 5.337 -4.174 1.00 0.00 C ATOM 117 O PHE A 11 9.846 5.790 -3.209 1.00 0.00 O ATOM 118 CB PHE A 11 12.439 3.837 -3.981 1.00 0.00 C ATOM 119 CG PHE A 11 12.938 2.572 -3.281 1.00 0.00 C ATOM 120 CD1 PHE A 11 12.180 1.443 -3.296 1.00 0.00 C ATOM 121 CD2 PHE A 11 14.140 2.576 -2.645 1.00 0.00 C ATOM 122 CE1 PHE A 11 12.644 0.268 -2.646 1.00 0.00 C ATOM 123 CE2 PHE A 11 14.604 1.401 -1.995 1.00 0.00 C ATOM 124 CZ PHE A 11 13.846 0.272 -2.010 1.00 0.00 C ATOM 0 H PHE A 11 11.475 2.928 -5.968 1.00 0.00 H new ATOM 0 HA PHE A 11 10.392 3.351 -3.392 1.00 0.00 H new ATOM 0 HB2 PHE A 11 12.928 3.919 -4.952 1.00 0.00 H new ATOM 0 HB3 PHE A 11 12.741 4.706 -3.397 1.00 0.00 H new ATOM 0 HD1 PHE A 11 11.226 1.440 -3.802 1.00 0.00 H new ATOM 0 HD2 PHE A 11 14.742 3.473 -2.634 1.00 0.00 H new ATOM 0 HE1 PHE A 11 12.042 -0.629 -2.657 1.00 0.00 H new ATOM 0 HE2 PHE A 11 15.558 1.404 -1.489 1.00 0.00 H new ATOM 0 HZ PHE A 11 14.199 -0.622 -1.517 1.00 0.00 H new ATOM 134 N GLN A 12 10.770 6.031 -5.259 1.00 0.00 N ATOM 135 CA GLN A 12 10.392 7.428 -5.387 1.00 0.00 C ATOM 136 C GLN A 12 8.886 7.593 -5.178 1.00 0.00 C ATOM 137 O GLN A 12 8.443 8.560 -4.560 1.00 0.00 O ATOM 138 CB GLN A 12 10.822 7.990 -6.744 1.00 0.00 C ATOM 139 CG GLN A 12 10.792 9.520 -6.738 1.00 0.00 C ATOM 140 CD GLN A 12 10.766 10.073 -8.164 1.00 0.00 C ATOM 141 OE1 GLN A 12 9.848 9.838 -8.932 1.00 0.00 O ATOM 142 NE2 GLN A 12 11.823 10.820 -8.474 1.00 0.00 N ATOM 0 H GLN A 12 11.279 5.652 -6.057 1.00 0.00 H new ATOM 0 HA GLN A 12 10.910 7.996 -4.614 1.00 0.00 H new ATOM 0 HB2 GLN A 12 11.827 7.643 -6.983 1.00 0.00 H new ATOM 0 HB3 GLN A 12 10.161 7.613 -7.524 1.00 0.00 H new ATOM 0 HG2 GLN A 12 9.914 9.868 -6.193 1.00 0.00 H new ATOM 0 HG3 GLN A 12 11.667 9.902 -6.212 1.00 0.00 H new ATOM 0 HE21 GLN A 12 12.557 10.977 -7.783 1.00 0.00 H new ATOM 0 HE22 GLN A 12 11.899 11.235 -9.402 1.00 0.00 H new ATOM 151 N VAL A 13 8.139 6.632 -5.703 1.00 0.00 N ATOM 152 CA VAL A 13 6.692 6.658 -5.582 1.00 0.00 C ATOM 153 C VAL A 13 6.293 6.196 -4.179 1.00 0.00 C ATOM 154 O VAL A 13 5.292 6.654 -3.631 1.00 0.00 O ATOM 155 CB VAL A 13 6.058 5.816 -6.691 1.00 0.00 C ATOM 156 CG1 VAL A 13 4.546 5.695 -6.492 1.00 0.00 C ATOM 157 CG2 VAL A 13 6.386 6.390 -8.071 1.00 0.00 C ATOM 0 H VAL A 13 8.510 5.830 -6.213 1.00 0.00 H new ATOM 0 HA VAL A 13 6.317 7.674 -5.709 1.00 0.00 H new ATOM 0 HB VAL A 13 6.484 4.814 -6.635 1.00 0.00 H new ATOM 0 HG11 VAL A 13 4.121 5.092 -7.294 1.00 0.00 H new ATOM 0 HG12 VAL A 13 4.342 5.219 -5.533 1.00 0.00 H new ATOM 0 HG13 VAL A 13 4.096 6.688 -6.507 1.00 0.00 H new ATOM 0 HG21 VAL A 13 5.923 5.773 -8.841 1.00 0.00 H new ATOM 0 HG22 VAL A 13 6.002 7.408 -8.142 1.00 0.00 H new ATOM 0 HG23 VAL A 13 7.467 6.399 -8.214 1.00 0.00 H new ATOM 167 N LEU A 14 7.099 5.295 -3.637 1.00 0.00 N ATOM 168 CA LEU A 14 6.843 4.766 -2.308 1.00 0.00 C ATOM 169 C LEU A 14 7.117 5.855 -1.269 1.00 0.00 C ATOM 170 O LEU A 14 6.242 6.192 -0.473 1.00 0.00 O ATOM 171 CB LEU A 14 7.644 3.482 -2.079 1.00 0.00 C ATOM 172 CG LEU A 14 8.137 3.245 -0.650 1.00 0.00 C ATOM 173 CD1 LEU A 14 7.069 2.541 0.189 1.00 0.00 C ATOM 174 CD2 LEU A 14 9.464 2.483 -0.647 1.00 0.00 C ATOM 0 H LEU A 14 7.929 4.918 -4.094 1.00 0.00 H new ATOM 0 HA LEU A 14 5.795 4.483 -2.206 1.00 0.00 H new ATOM 0 HB2 LEU A 14 7.026 2.634 -2.374 1.00 0.00 H new ATOM 0 HB3 LEU A 14 8.508 3.493 -2.743 1.00 0.00 H new ATOM 0 HG LEU A 14 8.322 4.214 -0.187 1.00 0.00 H new ATOM 0 HD11 LEU A 14 7.445 2.385 1.200 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.171 3.158 0.227 1.00 0.00 H new ATOM 0 HD13 LEU A 14 6.829 1.578 -0.262 1.00 0.00 H new ATOM 0 HD21 LEU A 14 9.792 2.328 0.381 1.00 0.00 H new ATOM 0 HD22 LEU A 14 9.330 1.518 -1.135 1.00 0.00 H new ATOM 0 HD23 LEU A 14 10.216 3.060 -1.185 1.00 0.00 H new ATOM 186 N HIS A 15 8.334 6.375 -1.310 1.00 0.00 N ATOM 187 CA HIS A 15 8.734 7.419 -0.382 1.00 0.00 C ATOM 188 C HIS A 15 7.582 8.409 -0.196 1.00 0.00 C ATOM 189 O HIS A 15 7.208 8.727 0.932 1.00 0.00 O ATOM 190 CB HIS A 15 10.026 8.093 -0.846 1.00 0.00 C ATOM 191 CG HIS A 15 10.493 9.213 0.053 1.00 0.00 C ATOM 192 ND1 HIS A 15 11.150 8.988 1.250 1.00 0.00 N ATOM 193 CD2 HIS A 15 10.391 10.566 -0.082 1.00 0.00 C ATOM 194 CE1 HIS A 15 11.426 10.161 1.803 1.00 0.00 C ATOM 195 NE2 HIS A 15 10.954 11.137 0.976 1.00 0.00 N ATOM 0 H HIS A 15 9.057 6.093 -1.972 1.00 0.00 H new ATOM 0 HA HIS A 15 8.952 6.981 0.592 1.00 0.00 H new ATOM 0 HB2 HIS A 15 10.813 7.341 -0.911 1.00 0.00 H new ATOM 0 HB3 HIS A 15 9.877 8.486 -1.852 1.00 0.00 H new ATOM 0 HD2 HIS A 15 9.930 11.085 -0.909 1.00 0.00 H new ATOM 0 HE1 HIS A 15 11.935 10.316 2.743 1.00 0.00 H new ATOM 0 HE2 HIS A 15 11.022 12.141 1.143 1.00 0.00 H new ATOM 203 N ASP A 16 7.052 8.868 -1.319 1.00 0.00 N ATOM 204 CA ASP A 16 5.951 9.815 -1.295 1.00 0.00 C ATOM 205 C ASP A 16 4.786 9.216 -0.504 1.00 0.00 C ATOM 206 O ASP A 16 4.195 9.885 0.341 1.00 0.00 O ATOM 207 CB ASP A 16 5.455 10.121 -2.709 1.00 0.00 C ATOM 208 CG ASP A 16 4.759 11.473 -2.873 1.00 0.00 C ATOM 209 OD1 ASP A 16 3.570 11.550 -2.495 1.00 0.00 O ATOM 210 OD2 ASP A 16 5.432 12.401 -3.373 1.00 0.00 O ATOM 0 H ASP A 16 7.365 8.602 -2.253 1.00 0.00 H new ATOM 0 HA ASP A 16 6.308 10.735 -0.832 1.00 0.00 H new ATOM 0 HB2 ASP A 16 6.304 10.081 -3.392 1.00 0.00 H new ATOM 0 HB3 ASP A 16 4.764 9.335 -3.013 1.00 0.00 H new ATOM 215 N LEU A 17 4.490 7.960 -0.808 1.00 0.00 N ATOM 216 CA LEU A 17 3.407 7.263 -0.137 1.00 0.00 C ATOM 217 C LEU A 17 3.722 7.158 1.357 1.00 0.00 C ATOM 218 O LEU A 17 2.907 7.541 2.195 1.00 0.00 O ATOM 219 CB LEU A 17 3.143 5.913 -0.806 1.00 0.00 C ATOM 220 CG LEU A 17 2.561 5.967 -2.220 1.00 0.00 C ATOM 221 CD1 LEU A 17 2.955 4.726 -3.023 1.00 0.00 C ATOM 222 CD2 LEU A 17 1.044 6.167 -2.181 1.00 0.00 C ATOM 0 H LEU A 17 4.982 7.408 -1.510 1.00 0.00 H new ATOM 0 HA LEU A 17 2.478 7.825 -0.229 1.00 0.00 H new ATOM 0 HB2 LEU A 17 4.080 5.358 -0.841 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.460 5.345 -0.175 1.00 0.00 H new ATOM 0 HG LEU A 17 2.987 6.830 -2.732 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.528 4.790 -4.024 1.00 0.00 H new ATOM 0 HD12 LEU A 17 4.041 4.669 -3.094 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.577 3.834 -2.524 1.00 0.00 H new ATOM 0 HD21 LEU A 17 0.655 6.202 -3.199 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.581 5.339 -1.644 1.00 0.00 H new ATOM 0 HD23 LEU A 17 0.813 7.103 -1.672 1.00 0.00 H new ATOM 234 N ARG A 18 4.905 6.637 1.644 1.00 0.00 N ATOM 235 CA ARG A 18 5.338 6.476 3.022 1.00 0.00 C ATOM 236 C ARG A 18 4.904 7.682 3.858 1.00 0.00 C ATOM 237 O ARG A 18 4.585 7.541 5.038 1.00 0.00 O ATOM 238 CB ARG A 18 6.858 6.325 3.108 1.00 0.00 C ATOM 239 CG ARG A 18 7.336 5.121 2.295 1.00 0.00 C ATOM 240 CD ARG A 18 7.854 4.011 3.213 1.00 0.00 C ATOM 241 NE ARG A 18 9.104 3.441 2.662 1.00 0.00 N ATOM 242 CZ ARG A 18 10.246 4.128 2.524 1.00 0.00 C ATOM 243 NH1 ARG A 18 10.303 5.414 2.895 1.00 0.00 N ATOM 244 NH2 ARG A 18 11.331 3.528 2.014 1.00 0.00 N ATOM 0 H ARG A 18 5.578 6.321 0.946 1.00 0.00 H new ATOM 0 HA ARG A 18 4.872 5.571 3.413 1.00 0.00 H new ATOM 0 HB2 ARG A 18 7.338 7.231 2.739 1.00 0.00 H new ATOM 0 HB3 ARG A 18 7.157 6.207 4.150 1.00 0.00 H new ATOM 0 HG2 ARG A 18 6.516 4.741 1.685 1.00 0.00 H new ATOM 0 HG3 ARG A 18 8.126 5.430 1.610 1.00 0.00 H new ATOM 0 HD2 ARG A 18 8.035 4.409 4.212 1.00 0.00 H new ATOM 0 HD3 ARG A 18 7.101 3.229 3.313 1.00 0.00 H new ATOM 0 HE ARG A 18 9.095 2.464 2.369 1.00 0.00 H new ATOM 0 HH11 ARG A 18 9.477 5.870 3.283 1.00 0.00 H new ATOM 0 HH12 ARG A 18 11.172 5.937 2.790 1.00 0.00 H new ATOM 0 HH21 ARG A 18 11.287 2.549 1.731 1.00 0.00 H new ATOM 0 HH22 ARG A 18 12.201 4.051 1.909 1.00 0.00 H new ATOM 258 N GLN A 19 4.905 8.840 3.214 1.00 0.00 N ATOM 259 CA GLN A 19 4.516 10.069 3.884 1.00 0.00 C ATOM 260 C GLN A 19 3.004 10.088 4.120 1.00 0.00 C ATOM 261 O GLN A 19 2.549 10.348 5.233 1.00 0.00 O ATOM 262 CB GLN A 19 4.961 11.294 3.084 1.00 0.00 C ATOM 263 CG GLN A 19 6.484 11.445 3.115 1.00 0.00 C ATOM 264 CD GLN A 19 6.895 12.698 3.891 1.00 0.00 C ATOM 265 OE1 GLN A 19 6.598 12.858 5.064 1.00 0.00 O ATOM 266 NE2 GLN A 19 7.592 13.574 3.174 1.00 0.00 N ATOM 0 H GLN A 19 5.169 8.953 2.235 1.00 0.00 H new ATOM 0 HA GLN A 19 5.016 10.107 4.852 1.00 0.00 H new ATOM 0 HB2 GLN A 19 4.622 11.202 2.052 1.00 0.00 H new ATOM 0 HB3 GLN A 19 4.495 12.190 3.494 1.00 0.00 H new ATOM 0 HG2 GLN A 19 6.931 10.564 3.576 1.00 0.00 H new ATOM 0 HG3 GLN A 19 6.868 11.501 2.097 1.00 0.00 H new ATOM 0 HE21 GLN A 19 7.806 13.377 2.196 1.00 0.00 H new ATOM 0 HE22 GLN A 19 7.913 14.443 3.602 1.00 0.00 H new ATOM 275 N LYS A 20 2.267 9.811 3.054 1.00 0.00 N ATOM 276 CA LYS A 20 0.816 9.793 3.131 1.00 0.00 C ATOM 277 C LYS A 20 0.371 8.630 4.020 1.00 0.00 C ATOM 278 O LYS A 20 -0.642 8.724 4.711 1.00 0.00 O ATOM 279 CB LYS A 20 0.205 9.765 1.729 1.00 0.00 C ATOM 280 CG LYS A 20 0.343 11.126 1.044 1.00 0.00 C ATOM 281 CD LYS A 20 -0.064 11.042 -0.429 1.00 0.00 C ATOM 282 CE LYS A 20 -0.119 12.434 -1.063 1.00 0.00 C ATOM 283 NZ LYS A 20 -1.522 12.843 -1.293 1.00 0.00 N ATOM 0 H LYS A 20 2.648 9.597 2.132 1.00 0.00 H new ATOM 0 HA LYS A 20 0.448 10.708 3.595 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.698 9.000 1.129 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.848 9.491 1.793 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.280 11.860 1.556 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.373 11.473 1.121 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.647 10.419 -0.972 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.038 10.561 -0.514 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.375 13.156 -0.413 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.425 12.432 -2.008 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.542 13.789 -1.724 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.982 12.163 -1.931 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.030 12.865 -0.386 1.00 0.00 H new ATOM 297 N PHE A 21 1.150 7.559 3.972 1.00 0.00 N ATOM 298 CA PHE A 21 0.849 6.379 4.764 1.00 0.00 C ATOM 299 C PHE A 21 2.043 5.983 5.634 1.00 0.00 C ATOM 300 O PHE A 21 2.713 4.988 5.361 1.00 0.00 O ATOM 301 CB PHE A 21 0.552 5.245 3.780 1.00 0.00 C ATOM 302 CG PHE A 21 -0.687 5.481 2.913 1.00 0.00 C ATOM 303 CD1 PHE A 21 -1.916 5.126 3.373 1.00 0.00 C ATOM 304 CD2 PHE A 21 -0.558 6.046 1.683 1.00 0.00 C ATOM 305 CE1 PHE A 21 -3.066 5.346 2.569 1.00 0.00 C ATOM 306 CE2 PHE A 21 -1.707 6.266 0.879 1.00 0.00 C ATOM 307 CZ PHE A 21 -2.937 5.911 1.338 1.00 0.00 C ATOM 0 H PHE A 21 1.989 7.484 3.397 1.00 0.00 H new ATOM 0 HA PHE A 21 0.004 6.579 5.423 1.00 0.00 H new ATOM 0 HB2 PHE A 21 1.416 5.106 3.130 1.00 0.00 H new ATOM 0 HB3 PHE A 21 0.421 4.318 4.339 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -2.018 4.677 4.350 1.00 0.00 H new ATOM 0 HD2 PHE A 21 0.419 6.327 1.318 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -4.043 5.065 2.935 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -1.604 6.715 -0.098 1.00 0.00 H new ATOM 0 HZ PHE A 21 -3.811 6.077 0.726 1.00 0.00 H new ATOM 317 N PRO A 22 2.280 6.803 6.693 1.00 0.00 N ATOM 318 CA PRO A 22 3.381 6.549 7.605 1.00 0.00 C ATOM 319 C PRO A 22 3.061 5.380 8.539 1.00 0.00 C ATOM 320 O PRO A 22 3.938 4.579 8.860 1.00 0.00 O ATOM 321 CB PRO A 22 3.590 7.860 8.346 1.00 0.00 C ATOM 322 CG PRO A 22 2.307 8.653 8.157 1.00 0.00 C ATOM 323 CD PRO A 22 1.507 7.990 7.048 1.00 0.00 C ATOM 0 HA PRO A 22 4.293 6.249 7.089 1.00 0.00 H new ATOM 0 HB2 PRO A 22 3.789 7.684 9.403 1.00 0.00 H new ATOM 0 HB3 PRO A 22 4.447 8.402 7.947 1.00 0.00 H new ATOM 0 HG2 PRO A 22 1.732 8.674 9.082 1.00 0.00 H new ATOM 0 HG3 PRO A 22 2.533 9.688 7.899 1.00 0.00 H new ATOM 0 HD2 PRO A 22 0.506 7.724 7.387 1.00 0.00 H new ATOM 0 HD3 PRO A 22 1.388 8.656 6.193 1.00 0.00 H new ATOM 331 N GLU A 23 1.803 5.318 8.948 1.00 0.00 N ATOM 332 CA GLU A 23 1.356 4.260 9.838 1.00 0.00 C ATOM 333 C GLU A 23 0.898 3.044 9.030 1.00 0.00 C ATOM 334 O GLU A 23 -0.149 2.464 9.315 1.00 0.00 O ATOM 335 CB GLU A 23 0.243 4.755 10.763 1.00 0.00 C ATOM 336 CG GLU A 23 -0.946 5.282 9.957 1.00 0.00 C ATOM 337 CD GLU A 23 -2.226 5.268 10.795 1.00 0.00 C ATOM 338 OE1 GLU A 23 -2.890 4.209 10.801 1.00 0.00 O ATOM 339 OE2 GLU A 23 -2.513 6.318 11.410 1.00 0.00 O ATOM 0 H GLU A 23 1.078 5.984 8.679 1.00 0.00 H new ATOM 0 HA GLU A 23 2.196 3.960 10.464 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -0.084 3.942 11.411 1.00 0.00 H new ATOM 0 HB3 GLU A 23 0.627 5.544 11.410 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -0.739 6.298 9.619 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -1.084 4.671 9.065 1.00 0.00 H new ATOM 346 N VAL A 24 1.703 2.695 8.038 1.00 0.00 N ATOM 347 CA VAL A 24 1.394 1.560 7.186 1.00 0.00 C ATOM 348 C VAL A 24 2.647 0.699 7.015 1.00 0.00 C ATOM 349 O VAL A 24 3.756 1.222 6.924 1.00 0.00 O ATOM 350 CB VAL A 24 0.816 2.045 5.855 1.00 0.00 C ATOM 351 CG1 VAL A 24 0.649 0.884 4.873 1.00 0.00 C ATOM 352 CG2 VAL A 24 -0.510 2.779 6.068 1.00 0.00 C ATOM 0 H VAL A 24 2.570 3.179 7.805 1.00 0.00 H new ATOM 0 HA VAL A 24 0.630 0.934 7.648 1.00 0.00 H new ATOM 0 HB VAL A 24 1.524 2.751 5.420 1.00 0.00 H new ATOM 0 HG11 VAL A 24 0.237 1.257 3.935 1.00 0.00 H new ATOM 0 HG12 VAL A 24 1.619 0.424 4.685 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -0.028 0.143 5.298 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -0.899 3.113 5.106 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -1.228 2.105 6.536 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -0.348 3.642 6.714 1.00 0.00 H new ATOM 362 N PRO A 25 2.422 -0.642 6.977 1.00 0.00 N ATOM 363 CA PRO A 25 3.520 -1.580 6.818 1.00 0.00 C ATOM 364 C PRO A 25 4.031 -1.589 5.376 1.00 0.00 C ATOM 365 O PRO A 25 3.352 -2.082 4.477 1.00 0.00 O ATOM 366 CB PRO A 25 2.957 -2.922 7.257 1.00 0.00 C ATOM 367 CG PRO A 25 1.445 -2.778 7.202 1.00 0.00 C ATOM 368 CD PRO A 25 1.122 -1.298 7.082 1.00 0.00 C ATOM 0 HA PRO A 25 4.391 -1.313 7.416 1.00 0.00 H new ATOM 0 HB2 PRO A 25 3.297 -3.722 6.600 1.00 0.00 H new ATOM 0 HB3 PRO A 25 3.289 -3.174 8.264 1.00 0.00 H new ATOM 0 HG2 PRO A 25 1.040 -3.327 6.352 1.00 0.00 H new ATOM 0 HG3 PRO A 25 0.989 -3.197 8.099 1.00 0.00 H new ATOM 0 HD2 PRO A 25 0.505 -1.097 6.206 1.00 0.00 H new ATOM 0 HD3 PRO A 25 0.568 -0.942 7.950 1.00 0.00 H new ATOM 376 N GLU A 26 5.223 -1.038 5.200 1.00 0.00 N ATOM 377 CA GLU A 26 5.832 -0.976 3.883 1.00 0.00 C ATOM 378 C GLU A 26 5.562 -2.270 3.112 1.00 0.00 C ATOM 379 O GLU A 26 5.045 -2.236 1.996 1.00 0.00 O ATOM 380 CB GLU A 26 7.333 -0.701 3.985 1.00 0.00 C ATOM 381 CG GLU A 26 7.837 0.057 2.755 1.00 0.00 C ATOM 382 CD GLU A 26 9.364 0.008 2.668 1.00 0.00 C ATOM 383 OE1 GLU A 26 10.000 0.779 3.418 1.00 0.00 O ATOM 384 OE2 GLU A 26 9.860 -0.800 1.853 1.00 0.00 O ATOM 0 H GLU A 26 5.783 -0.630 5.948 1.00 0.00 H new ATOM 0 HA GLU A 26 5.382 -0.149 3.335 1.00 0.00 H new ATOM 0 HB2 GLU A 26 7.540 -0.120 4.884 1.00 0.00 H new ATOM 0 HB3 GLU A 26 7.873 -1.643 4.083 1.00 0.00 H new ATOM 0 HG2 GLU A 26 7.404 -0.376 1.854 1.00 0.00 H new ATOM 0 HG3 GLU A 26 7.505 1.094 2.801 1.00 0.00 H new ATOM 391 N VAL A 27 5.924 -3.380 3.738 1.00 0.00 N ATOM 392 CA VAL A 27 5.728 -4.683 3.125 1.00 0.00 C ATOM 393 C VAL A 27 4.378 -4.705 2.405 1.00 0.00 C ATOM 394 O VAL A 27 4.278 -5.193 1.281 1.00 0.00 O ATOM 395 CB VAL A 27 5.861 -5.783 4.180 1.00 0.00 C ATOM 396 CG1 VAL A 27 5.341 -5.307 5.537 1.00 0.00 C ATOM 397 CG2 VAL A 27 5.145 -7.059 3.735 1.00 0.00 C ATOM 0 H VAL A 27 6.352 -3.404 4.664 1.00 0.00 H new ATOM 0 HA VAL A 27 6.498 -4.873 2.378 1.00 0.00 H new ATOM 0 HB VAL A 27 6.920 -6.015 4.290 1.00 0.00 H new ATOM 0 HG11 VAL A 27 5.447 -6.108 6.269 1.00 0.00 H new ATOM 0 HG12 VAL A 27 5.915 -4.440 5.863 1.00 0.00 H new ATOM 0 HG13 VAL A 27 4.290 -5.034 5.448 1.00 0.00 H new ATOM 0 HG21 VAL A 27 5.255 -7.825 4.503 1.00 0.00 H new ATOM 0 HG22 VAL A 27 4.087 -6.848 3.582 1.00 0.00 H new ATOM 0 HG23 VAL A 27 5.582 -7.415 2.802 1.00 0.00 H new ATOM 407 N VAL A 28 3.373 -4.171 3.084 1.00 0.00 N ATOM 408 CA VAL A 28 2.033 -4.123 2.523 1.00 0.00 C ATOM 409 C VAL A 28 1.997 -3.100 1.386 1.00 0.00 C ATOM 410 O VAL A 28 1.449 -3.372 0.319 1.00 0.00 O ATOM 411 CB VAL A 28 1.015 -3.827 3.626 1.00 0.00 C ATOM 412 CG1 VAL A 28 -0.361 -3.517 3.033 1.00 0.00 C ATOM 413 CG2 VAL A 28 0.934 -4.985 4.623 1.00 0.00 C ATOM 0 H VAL A 28 3.460 -3.768 4.017 1.00 0.00 H new ATOM 0 HA VAL A 28 1.761 -5.090 2.099 1.00 0.00 H new ATOM 0 HB VAL A 28 1.354 -2.943 4.166 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -1.066 -3.310 3.838 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -0.289 -2.646 2.382 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -0.710 -4.374 2.456 1.00 0.00 H new ATOM 0 HG21 VAL A 28 0.203 -4.749 5.396 1.00 0.00 H new ATOM 0 HG22 VAL A 28 0.630 -5.893 4.102 1.00 0.00 H new ATOM 0 HG23 VAL A 28 1.911 -5.139 5.082 1.00 0.00 H new ATOM 423 N VAL A 29 2.588 -1.945 1.653 1.00 0.00 N ATOM 424 CA VAL A 29 2.630 -0.880 0.666 1.00 0.00 C ATOM 425 C VAL A 29 3.198 -1.427 -0.644 1.00 0.00 C ATOM 426 O VAL A 29 2.536 -1.381 -1.680 1.00 0.00 O ATOM 427 CB VAL A 29 3.424 0.309 1.212 1.00 0.00 C ATOM 428 CG1 VAL A 29 3.630 1.373 0.131 1.00 0.00 C ATOM 429 CG2 VAL A 29 2.741 0.905 2.444 1.00 0.00 C ATOM 0 H VAL A 29 3.042 -1.723 2.539 1.00 0.00 H new ATOM 0 HA VAL A 29 1.625 -0.514 0.457 1.00 0.00 H new ATOM 0 HB VAL A 29 4.405 -0.055 1.516 1.00 0.00 H new ATOM 0 HG11 VAL A 29 4.197 2.207 0.545 1.00 0.00 H new ATOM 0 HG12 VAL A 29 4.179 0.940 -0.705 1.00 0.00 H new ATOM 0 HG13 VAL A 29 2.661 1.730 -0.217 1.00 0.00 H new ATOM 0 HG21 VAL A 29 3.326 1.748 2.812 1.00 0.00 H new ATOM 0 HG22 VAL A 29 1.741 1.246 2.176 1.00 0.00 H new ATOM 0 HG23 VAL A 29 2.669 0.146 3.223 1.00 0.00 H new ATOM 439 N SER A 30 4.420 -1.933 -0.557 1.00 0.00 N ATOM 440 CA SER A 30 5.085 -2.489 -1.723 1.00 0.00 C ATOM 441 C SER A 30 4.136 -3.429 -2.468 1.00 0.00 C ATOM 442 O SER A 30 3.928 -3.281 -3.671 1.00 0.00 O ATOM 443 CB SER A 30 6.364 -3.230 -1.326 1.00 0.00 C ATOM 444 OG SER A 30 6.758 -4.180 -2.313 1.00 0.00 O ATOM 0 H SER A 30 4.967 -1.969 0.303 1.00 0.00 H new ATOM 0 HA SER A 30 5.363 -1.667 -2.383 1.00 0.00 H new ATOM 0 HB2 SER A 30 7.168 -2.510 -1.174 1.00 0.00 H new ATOM 0 HB3 SER A 30 6.208 -3.739 -0.375 1.00 0.00 H new ATOM 0 HG SER A 30 7.579 -4.631 -2.024 1.00 0.00 H new ATOM 450 N ARG A 31 3.586 -4.376 -1.722 1.00 0.00 N ATOM 451 CA ARG A 31 2.664 -5.341 -2.297 1.00 0.00 C ATOM 452 C ARG A 31 1.515 -4.620 -3.005 1.00 0.00 C ATOM 453 O ARG A 31 1.019 -5.089 -4.028 1.00 0.00 O ATOM 454 CB ARG A 31 2.092 -6.265 -1.221 1.00 0.00 C ATOM 455 CG ARG A 31 1.961 -7.698 -1.742 1.00 0.00 C ATOM 456 CD ARG A 31 0.603 -8.296 -1.367 1.00 0.00 C ATOM 457 NE ARG A 31 0.778 -9.681 -0.876 1.00 0.00 N ATOM 458 CZ ARG A 31 1.503 -10.010 0.201 1.00 0.00 C ATOM 459 NH1 ARG A 31 2.126 -9.056 0.906 1.00 0.00 N ATOM 460 NH2 ARG A 31 1.606 -11.293 0.573 1.00 0.00 N ATOM 0 H ARG A 31 3.761 -4.496 -0.724 1.00 0.00 H new ATOM 0 HA ARG A 31 3.219 -5.942 -3.017 1.00 0.00 H new ATOM 0 HB2 ARG A 31 2.738 -6.251 -0.343 1.00 0.00 H new ATOM 0 HB3 ARG A 31 1.116 -5.899 -0.904 1.00 0.00 H new ATOM 0 HG2 ARG A 31 2.080 -7.707 -2.825 1.00 0.00 H new ATOM 0 HG3 ARG A 31 2.760 -8.313 -1.329 1.00 0.00 H new ATOM 0 HD2 ARG A 31 0.128 -7.686 -0.599 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -0.058 -8.289 -2.233 1.00 0.00 H new ATOM 0 HE ARG A 31 0.318 -10.432 -1.390 1.00 0.00 H new ATOM 0 HH11 ARG A 31 2.048 -8.079 0.622 1.00 0.00 H new ATOM 0 HH12 ARG A 31 2.678 -9.306 1.726 1.00 0.00 H new ATOM 0 HH21 ARG A 31 1.132 -12.019 0.036 1.00 0.00 H new ATOM 0 HH22 ARG A 31 2.158 -11.543 1.393 1.00 0.00 H new ATOM 474 N CYS A 32 1.125 -3.491 -2.432 1.00 0.00 N ATOM 475 CA CYS A 32 0.043 -2.700 -2.994 1.00 0.00 C ATOM 476 C CYS A 32 0.543 -2.056 -4.289 1.00 0.00 C ATOM 477 O CYS A 32 -0.194 -1.975 -5.271 1.00 0.00 O ATOM 478 CB CYS A 32 -0.472 -1.658 -2.000 1.00 0.00 C ATOM 479 SG CYS A 32 -2.300 -1.707 -1.934 1.00 0.00 S ATOM 0 H CYS A 32 1.539 -3.105 -1.584 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.807 -3.346 -3.214 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.059 -1.852 -1.010 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.137 -0.664 -2.296 1.00 0.00 H new ATOM 0 HG CYS A 32 -2.728 -0.820 -1.085 1.00 0.00 H new ATOM 485 N MET A 33 1.791 -1.614 -4.250 1.00 0.00 N ATOM 486 CA MET A 33 2.397 -0.979 -5.407 1.00 0.00 C ATOM 487 C MET A 33 2.628 -1.993 -6.530 1.00 0.00 C ATOM 488 O MET A 33 2.191 -1.783 -7.660 1.00 0.00 O ATOM 489 CB MET A 33 3.733 -0.350 -5.004 1.00 0.00 C ATOM 490 CG MET A 33 3.515 0.886 -4.129 1.00 0.00 C ATOM 491 SD MET A 33 3.879 2.365 -5.060 1.00 0.00 S ATOM 492 CE MET A 33 5.660 2.263 -5.119 1.00 0.00 C ATOM 0 H MET A 33 2.399 -1.683 -3.434 1.00 0.00 H new ATOM 0 HA MET A 33 1.718 -0.208 -5.772 1.00 0.00 H new ATOM 0 HB2 MET A 33 4.335 -1.081 -4.464 1.00 0.00 H new ATOM 0 HB3 MET A 33 4.293 -0.073 -5.897 1.00 0.00 H new ATOM 0 HG2 MET A 33 2.485 0.914 -3.775 1.00 0.00 H new ATOM 0 HG3 MET A 33 4.154 0.835 -3.247 1.00 0.00 H new ATOM 0 HE1 MET A 33 6.082 3.268 -5.124 1.00 0.00 H new ATOM 0 HE2 MET A 33 6.023 1.721 -4.245 1.00 0.00 H new ATOM 0 HE3 MET A 33 5.965 1.737 -6.024 1.00 0.00 H new ATOM 502 N LEU A 34 3.315 -3.070 -6.179 1.00 0.00 N ATOM 503 CA LEU A 34 3.610 -4.117 -7.143 1.00 0.00 C ATOM 504 C LEU A 34 2.318 -4.531 -7.850 1.00 0.00 C ATOM 505 O LEU A 34 2.355 -5.058 -8.961 1.00 0.00 O ATOM 506 CB LEU A 34 4.341 -5.278 -6.467 1.00 0.00 C ATOM 507 CG LEU A 34 5.865 -5.164 -6.402 1.00 0.00 C ATOM 508 CD1 LEU A 34 6.481 -6.407 -5.756 1.00 0.00 C ATOM 509 CD2 LEU A 34 6.454 -4.887 -7.787 1.00 0.00 C ATOM 0 H LEU A 34 3.676 -3.240 -5.240 1.00 0.00 H new ATOM 0 HA LEU A 34 4.290 -3.748 -7.911 1.00 0.00 H new ATOM 0 HB2 LEU A 34 3.960 -5.378 -5.451 1.00 0.00 H new ATOM 0 HB3 LEU A 34 4.087 -6.197 -6.995 1.00 0.00 H new ATOM 0 HG LEU A 34 6.117 -4.313 -5.769 1.00 0.00 H new ATOM 0 HD11 LEU A 34 7.565 -6.300 -5.722 1.00 0.00 H new ATOM 0 HD12 LEU A 34 6.096 -6.519 -4.743 1.00 0.00 H new ATOM 0 HD13 LEU A 34 6.221 -7.288 -6.342 1.00 0.00 H new ATOM 0 HD21 LEU A 34 7.539 -4.811 -7.712 1.00 0.00 H new ATOM 0 HD22 LEU A 34 6.193 -5.702 -8.463 1.00 0.00 H new ATOM 0 HD23 LEU A 34 6.050 -3.951 -8.174 1.00 0.00 H new ATOM 521 N GLN A 35 1.205 -4.278 -7.177 1.00 0.00 N ATOM 522 CA GLN A 35 -0.096 -4.618 -7.726 1.00 0.00 C ATOM 523 C GLN A 35 -0.599 -3.494 -8.635 1.00 0.00 C ATOM 524 O GLN A 35 -1.224 -3.754 -9.662 1.00 0.00 O ATOM 525 CB GLN A 35 -1.102 -4.914 -6.612 1.00 0.00 C ATOM 526 CG GLN A 35 -1.114 -6.404 -6.265 1.00 0.00 C ATOM 527 CD GLN A 35 -2.526 -6.872 -5.907 1.00 0.00 C ATOM 528 OE1 GLN A 35 -3.369 -6.106 -5.467 1.00 0.00 O ATOM 529 NE2 GLN A 35 -2.737 -8.168 -6.118 1.00 0.00 N ATOM 0 H GLN A 35 1.178 -3.841 -6.256 1.00 0.00 H new ATOM 0 HA GLN A 35 0.010 -5.523 -8.324 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -0.849 -4.333 -5.725 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -2.098 -4.602 -6.925 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -0.739 -6.981 -7.110 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -0.442 -6.592 -5.428 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -1.988 -8.753 -6.488 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -3.648 -8.577 -5.910 1.00 0.00 H new ATOM 538 N ASN A 36 -0.308 -2.269 -8.223 1.00 0.00 N ATOM 539 CA ASN A 36 -0.723 -1.105 -8.987 1.00 0.00 C ATOM 540 C ASN A 36 0.442 -0.629 -9.857 1.00 0.00 C ATOM 541 O ASN A 36 0.591 0.568 -10.101 1.00 0.00 O ATOM 542 CB ASN A 36 -1.124 0.047 -8.062 1.00 0.00 C ATOM 543 CG ASN A 36 -2.435 -0.264 -7.336 1.00 0.00 C ATOM 544 OD1 ASN A 36 -3.522 -0.053 -7.847 1.00 0.00 O ATOM 545 ND2 ASN A 36 -2.271 -0.775 -6.120 1.00 0.00 N ATOM 0 H ASN A 36 0.210 -2.057 -7.370 1.00 0.00 H new ATOM 0 HA ASN A 36 -1.579 -1.391 -9.599 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -0.334 0.225 -7.333 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -1.234 0.963 -8.643 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -3.085 -1.016 -5.554 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -1.331 -0.926 -5.753 1.00 0.00 H new ATOM 552 N ASN A 37 1.238 -1.590 -10.300 1.00 0.00 N ATOM 553 CA ASN A 37 2.386 -1.284 -11.138 1.00 0.00 C ATOM 554 C ASN A 37 3.133 -0.084 -10.554 1.00 0.00 C ATOM 555 O ASN A 37 3.727 0.701 -11.291 1.00 0.00 O ATOM 556 CB ASN A 37 1.950 -0.924 -12.559 1.00 0.00 C ATOM 557 CG ASN A 37 1.630 -2.182 -13.370 1.00 0.00 C ATOM 558 OD1 ASN A 37 0.483 -2.528 -13.600 1.00 0.00 O ATOM 559 ND2 ASN A 37 2.705 -2.843 -13.789 1.00 0.00 N ATOM 0 H ASN A 37 1.111 -2.581 -10.095 1.00 0.00 H new ATOM 0 HA ASN A 37 3.025 -2.166 -11.170 1.00 0.00 H new ATOM 0 HB2 ASN A 37 1.073 -0.278 -12.521 1.00 0.00 H new ATOM 0 HB3 ASN A 37 2.740 -0.359 -13.054 1.00 0.00 H new ATOM 0 HD21 ASN A 37 2.597 -3.695 -14.339 1.00 0.00 H new ATOM 0 HD22 ASN A 37 3.637 -2.498 -13.561 1.00 0.00 H new ATOM 566 N ASN A 38 3.077 0.022 -9.234 1.00 0.00 N ATOM 567 CA ASN A 38 3.741 1.114 -8.542 1.00 0.00 C ATOM 568 C ASN A 38 3.174 2.446 -9.038 1.00 0.00 C ATOM 569 O ASN A 38 3.725 3.058 -9.951 1.00 0.00 O ATOM 570 CB ASN A 38 5.246 1.109 -8.820 1.00 0.00 C ATOM 571 CG ASN A 38 5.823 -0.301 -8.684 1.00 0.00 C ATOM 572 OD1 ASN A 38 5.941 -0.850 -7.601 1.00 0.00 O ATOM 573 ND2 ASN A 38 6.175 -0.856 -9.840 1.00 0.00 N ATOM 0 H ASN A 38 2.582 -0.630 -8.626 1.00 0.00 H new ATOM 0 HA ASN A 38 3.571 0.988 -7.473 1.00 0.00 H new ATOM 0 HB2 ASN A 38 5.435 1.488 -9.824 1.00 0.00 H new ATOM 0 HB3 ASN A 38 5.750 1.781 -8.125 1.00 0.00 H new ATOM 0 HD21 ASN A 38 6.570 -1.796 -9.855 1.00 0.00 H new ATOM 0 HD22 ASN A 38 6.050 -0.342 -10.712 1.00 0.00 H new ATOM 580 N ASN A 39 2.079 2.855 -8.414 1.00 0.00 N ATOM 581 CA ASN A 39 1.431 4.103 -8.780 1.00 0.00 C ATOM 582 C ASN A 39 1.452 5.054 -7.582 1.00 0.00 C ATOM 583 O ASN A 39 1.788 4.650 -6.470 1.00 0.00 O ATOM 584 CB ASN A 39 -0.029 3.871 -9.173 1.00 0.00 C ATOM 585 CG ASN A 39 -0.256 4.188 -10.652 1.00 0.00 C ATOM 586 OD1 ASN A 39 -0.095 5.310 -11.105 1.00 0.00 O ATOM 587 ND2 ASN A 39 -0.638 3.141 -11.378 1.00 0.00 N ATOM 0 H ASN A 39 1.624 2.344 -7.657 1.00 0.00 H new ATOM 0 HA ASN A 39 1.970 4.527 -9.628 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -0.303 2.835 -8.973 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -0.678 4.496 -8.560 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -0.815 3.250 -12.377 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -0.754 2.229 -10.936 1.00 0.00 H new ATOM 594 N LEU A 40 1.088 6.300 -7.849 1.00 0.00 N ATOM 595 CA LEU A 40 1.061 7.312 -6.807 1.00 0.00 C ATOM 596 C LEU A 40 -0.341 7.375 -6.199 1.00 0.00 C ATOM 597 O LEU A 40 -0.562 6.896 -5.087 1.00 0.00 O ATOM 598 CB LEU A 40 1.557 8.654 -7.350 1.00 0.00 C ATOM 599 CG LEU A 40 2.228 9.581 -6.336 1.00 0.00 C ATOM 600 CD1 LEU A 40 3.373 10.364 -6.982 1.00 0.00 C ATOM 601 CD2 LEU A 40 1.204 10.506 -5.675 1.00 0.00 C ATOM 0 H LEU A 40 0.809 6.631 -8.772 1.00 0.00 H new ATOM 0 HA LEU A 40 1.746 7.047 -6.002 1.00 0.00 H new ATOM 0 HB2 LEU A 40 2.264 8.458 -8.156 1.00 0.00 H new ATOM 0 HB3 LEU A 40 0.710 9.181 -7.789 1.00 0.00 H new ATOM 0 HG LEU A 40 2.662 8.966 -5.548 1.00 0.00 H new ATOM 0 HD11 LEU A 40 3.833 11.016 -6.239 1.00 0.00 H new ATOM 0 HD12 LEU A 40 4.119 9.668 -7.366 1.00 0.00 H new ATOM 0 HD13 LEU A 40 2.984 10.967 -7.802 1.00 0.00 H new ATOM 0 HD21 LEU A 40 1.708 11.154 -4.959 1.00 0.00 H new ATOM 0 HD22 LEU A 40 0.719 11.116 -6.437 1.00 0.00 H new ATOM 0 HD23 LEU A 40 0.454 9.908 -5.158 1.00 0.00 H new ATOM 613 N ASP A 41 -1.253 7.968 -6.955 1.00 0.00 N ATOM 614 CA ASP A 41 -2.628 8.100 -6.505 1.00 0.00 C ATOM 615 C ASP A 41 -3.320 6.737 -6.587 1.00 0.00 C ATOM 616 O ASP A 41 -3.849 6.244 -5.593 1.00 0.00 O ATOM 617 CB ASP A 41 -3.406 9.079 -7.387 1.00 0.00 C ATOM 618 CG ASP A 41 -2.613 10.303 -7.848 1.00 0.00 C ATOM 619 OD1 ASP A 41 -2.619 11.300 -7.094 1.00 0.00 O ATOM 620 OD2 ASP A 41 -2.019 10.215 -8.944 1.00 0.00 O ATOM 0 H ASP A 41 -1.066 8.363 -7.877 1.00 0.00 H new ATOM 0 HA ASP A 41 -2.613 8.472 -5.481 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -3.766 8.545 -8.267 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -4.285 9.419 -6.839 1.00 0.00 H new ATOM 625 N ALA A 42 -3.293 6.167 -7.783 1.00 0.00 N ATOM 626 CA ALA A 42 -3.911 4.872 -8.009 1.00 0.00 C ATOM 627 C ALA A 42 -3.621 3.959 -6.816 1.00 0.00 C ATOM 628 O ALA A 42 -4.418 3.078 -6.496 1.00 0.00 O ATOM 629 CB ALA A 42 -3.402 4.286 -9.328 1.00 0.00 C ATOM 0 H ALA A 42 -2.853 6.579 -8.606 1.00 0.00 H new ATOM 0 HA ALA A 42 -4.993 4.973 -8.093 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -3.866 3.314 -9.497 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -3.658 4.958 -10.147 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -2.319 4.168 -9.280 1.00 0.00 H new ATOM 635 N CYS A 43 -2.479 4.201 -6.190 1.00 0.00 N ATOM 636 CA CYS A 43 -2.074 3.411 -5.039 1.00 0.00 C ATOM 637 C CYS A 43 -2.821 3.935 -3.811 1.00 0.00 C ATOM 638 O CYS A 43 -3.505 3.176 -3.126 1.00 0.00 O ATOM 639 CB CYS A 43 -0.557 3.439 -4.839 1.00 0.00 C ATOM 640 SG CYS A 43 0.024 1.811 -4.239 1.00 0.00 S ATOM 0 H CYS A 43 -1.821 4.933 -6.458 1.00 0.00 H new ATOM 0 HA CYS A 43 -2.334 2.365 -5.203 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -0.062 3.688 -5.778 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -0.290 4.216 -4.123 1.00 0.00 H new ATOM 0 HG CYS A 43 0.601 1.955 -3.083 1.00 0.00 H new ATOM 646 N CYS A 44 -2.666 5.228 -3.570 1.00 0.00 N ATOM 647 CA CYS A 44 -3.317 5.862 -2.436 1.00 0.00 C ATOM 648 C CYS A 44 -4.751 5.335 -2.350 1.00 0.00 C ATOM 649 O CYS A 44 -5.202 4.928 -1.281 1.00 0.00 O ATOM 650 CB CYS A 44 -3.275 7.388 -2.541 1.00 0.00 C ATOM 651 SG CYS A 44 -4.161 8.136 -1.125 1.00 0.00 S ATOM 0 H CYS A 44 -2.099 5.855 -4.141 1.00 0.00 H new ATOM 0 HA CYS A 44 -2.783 5.612 -1.519 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -2.241 7.732 -2.556 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -3.731 7.709 -3.477 1.00 0.00 H new ATOM 0 HG CYS A 44 -3.629 7.723 -0.013 1.00 0.00 H new ATOM 657 N ALA A 45 -5.426 5.360 -3.489 1.00 0.00 N ATOM 658 CA ALA A 45 -6.799 4.890 -3.555 1.00 0.00 C ATOM 659 C ALA A 45 -6.916 3.563 -2.802 1.00 0.00 C ATOM 660 O ALA A 45 -7.820 3.385 -1.987 1.00 0.00 O ATOM 661 CB ALA A 45 -7.228 4.769 -5.019 1.00 0.00 C ATOM 0 H ALA A 45 -5.048 5.698 -4.374 1.00 0.00 H new ATOM 0 HA ALA A 45 -7.471 5.602 -3.076 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -8.258 4.416 -5.068 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -7.155 5.744 -5.501 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -6.577 4.061 -5.532 1.00 0.00 H new ATOM 667 N VAL A 46 -5.989 2.665 -3.103 1.00 0.00 N ATOM 668 CA VAL A 46 -5.977 1.360 -2.465 1.00 0.00 C ATOM 669 C VAL A 46 -5.383 1.489 -1.061 1.00 0.00 C ATOM 670 O VAL A 46 -6.018 1.112 -0.077 1.00 0.00 O ATOM 671 CB VAL A 46 -5.227 0.355 -3.341 1.00 0.00 C ATOM 672 CG1 VAL A 46 -5.268 -1.046 -2.728 1.00 0.00 C ATOM 673 CG2 VAL A 46 -5.784 0.347 -4.766 1.00 0.00 C ATOM 0 H VAL A 46 -5.241 2.816 -3.780 1.00 0.00 H new ATOM 0 HA VAL A 46 -6.993 0.980 -2.355 1.00 0.00 H new ATOM 0 HB VAL A 46 -4.184 0.668 -3.391 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -4.727 -1.740 -3.371 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -4.802 -1.026 -1.743 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -6.304 -1.371 -2.633 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -5.233 -0.376 -5.368 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -6.838 0.072 -4.743 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -5.678 1.340 -5.204 1.00 0.00 H new ATOM 683 N LEU A 47 -4.172 2.022 -1.012 1.00 0.00 N ATOM 684 CA LEU A 47 -3.485 2.206 0.255 1.00 0.00 C ATOM 685 C LEU A 47 -4.470 2.751 1.290 1.00 0.00 C ATOM 686 O LEU A 47 -4.312 2.517 2.487 1.00 0.00 O ATOM 687 CB LEU A 47 -2.242 3.079 0.069 1.00 0.00 C ATOM 688 CG LEU A 47 -0.938 2.336 -0.229 1.00 0.00 C ATOM 689 CD1 LEU A 47 0.140 3.299 -0.728 1.00 0.00 C ATOM 690 CD2 LEU A 47 -0.473 1.535 0.989 1.00 0.00 C ATOM 0 H LEU A 47 -3.648 2.333 -1.830 1.00 0.00 H new ATOM 0 HA LEU A 47 -3.121 1.251 0.633 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -2.432 3.779 -0.745 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -2.101 3.672 0.973 1.00 0.00 H new ATOM 0 HG LEU A 47 -1.127 1.622 -1.031 1.00 0.00 H new ATOM 0 HD11 LEU A 47 1.056 2.745 -0.932 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -0.201 3.785 -1.642 1.00 0.00 H new ATOM 0 HD13 LEU A 47 0.335 4.054 0.034 1.00 0.00 H new ATOM 0 HD21 LEU A 47 0.456 1.016 0.751 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -0.306 2.211 1.827 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -1.237 0.806 1.258 1.00 0.00 H new ATOM 702 N SER A 48 -5.466 3.469 0.792 1.00 0.00 N ATOM 703 CA SER A 48 -6.478 4.049 1.658 1.00 0.00 C ATOM 704 C SER A 48 -7.440 2.962 2.140 1.00 0.00 C ATOM 705 O SER A 48 -7.739 2.876 3.330 1.00 0.00 O ATOM 706 CB SER A 48 -7.247 5.160 0.940 1.00 0.00 C ATOM 707 OG SER A 48 -8.543 5.359 1.499 1.00 0.00 O ATOM 0 H SER A 48 -5.594 3.662 -0.201 1.00 0.00 H new ATOM 0 HA SER A 48 -5.978 4.490 2.520 1.00 0.00 H new ATOM 0 HB2 SER A 48 -6.680 6.089 0.998 1.00 0.00 H new ATOM 0 HB3 SER A 48 -7.342 4.911 -0.117 1.00 0.00 H new ATOM 0 HG SER A 48 -9.001 6.077 1.015 1.00 0.00 H new ATOM 713 N GLN A 49 -7.899 2.159 1.191 1.00 0.00 N ATOM 714 CA GLN A 49 -8.821 1.081 1.504 1.00 0.00 C ATOM 715 C GLN A 49 -8.066 -0.106 2.105 1.00 0.00 C ATOM 716 O GLN A 49 -8.679 -1.039 2.621 1.00 0.00 O ATOM 717 CB GLN A 49 -9.611 0.658 0.264 1.00 0.00 C ATOM 718 CG GLN A 49 -8.830 -0.368 -0.559 1.00 0.00 C ATOM 719 CD GLN A 49 -9.289 -0.363 -2.019 1.00 0.00 C ATOM 720 OE1 GLN A 49 -9.679 0.652 -2.571 1.00 0.00 O ATOM 721 NE2 GLN A 49 -9.220 -1.552 -2.611 1.00 0.00 N ATOM 0 H GLN A 49 -7.649 2.234 0.205 1.00 0.00 H new ATOM 0 HA GLN A 49 -9.535 1.443 2.243 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -10.569 0.235 0.566 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -9.828 1.533 -0.349 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -7.764 -0.145 -0.508 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -8.968 -1.362 -0.134 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -8.884 -2.362 -2.090 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -9.503 -1.654 -3.586 1.00 0.00 H new ATOM 730 N GLU A 50 -6.746 -0.032 2.019 1.00 0.00 N ATOM 731 CA GLU A 50 -5.901 -1.089 2.547 1.00 0.00 C ATOM 732 C GLU A 50 -5.649 -0.870 4.041 1.00 0.00 C ATOM 733 O GLU A 50 -5.958 -1.735 4.859 1.00 0.00 O ATOM 734 CB GLU A 50 -4.583 -1.174 1.776 1.00 0.00 C ATOM 735 CG GLU A 50 -4.497 -2.478 0.979 1.00 0.00 C ATOM 736 CD GLU A 50 -4.354 -3.682 1.913 1.00 0.00 C ATOM 737 OE1 GLU A 50 -5.340 -3.967 2.627 1.00 0.00 O ATOM 738 OE2 GLU A 50 -3.263 -4.291 1.891 1.00 0.00 O ATOM 0 H GLU A 50 -6.241 0.744 1.591 1.00 0.00 H new ATOM 0 HA GLU A 50 -6.420 -2.039 2.421 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -4.498 -0.324 1.099 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -3.746 -1.113 2.472 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -5.390 -2.593 0.365 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -3.646 -2.437 0.299 1.00 0.00 H new ATOM 745 N SER A 51 -5.090 0.291 4.350 1.00 0.00 N ATOM 746 CA SER A 51 -4.793 0.634 5.730 1.00 0.00 C ATOM 747 C SER A 51 -5.922 0.152 6.644 1.00 0.00 C ATOM 748 O SER A 51 -5.675 -0.542 7.629 1.00 0.00 O ATOM 749 CB SER A 51 -4.588 2.141 5.891 1.00 0.00 C ATOM 750 OG SER A 51 -3.634 2.445 6.906 1.00 0.00 O ATOM 0 H SER A 51 -4.835 1.006 3.668 1.00 0.00 H new ATOM 0 HA SER A 51 -3.866 0.136 6.014 1.00 0.00 H new ATOM 0 HB2 SER A 51 -4.256 2.565 4.943 1.00 0.00 H new ATOM 0 HB3 SER A 51 -5.540 2.612 6.135 1.00 0.00 H new ATOM 0 HG SER A 51 -3.530 3.417 6.977 1.00 0.00 H new ATOM 756 N THR A 52 -7.137 0.539 6.284 1.00 0.00 N ATOM 757 CA THR A 52 -8.305 0.155 7.059 1.00 0.00 C ATOM 758 C THR A 52 -8.315 -1.357 7.296 1.00 0.00 C ATOM 759 O THR A 52 -8.537 -1.812 8.417 1.00 0.00 O ATOM 760 CB THR A 52 -9.547 0.663 6.326 1.00 0.00 C ATOM 761 OG1 THR A 52 -9.459 2.082 6.434 1.00 0.00 O ATOM 762 CG2 THR A 52 -10.844 0.314 7.059 1.00 0.00 C ATOM 0 H THR A 52 -7.338 1.114 5.466 1.00 0.00 H new ATOM 0 HA THR A 52 -8.287 0.607 8.050 1.00 0.00 H new ATOM 0 HB THR A 52 -9.573 0.241 5.322 1.00 0.00 H new ATOM 0 HG1 THR A 52 -10.226 2.493 5.983 1.00 0.00 H new ATOM 0 HG21 THR A 52 -11.695 0.698 6.496 1.00 0.00 H new ATOM 0 HG22 THR A 52 -10.929 -0.769 7.152 1.00 0.00 H new ATOM 0 HG23 THR A 52 -10.833 0.764 8.052 1.00 0.00 H new ATOM 770 N ARG A 53 -8.071 -2.093 6.222 1.00 0.00 N ATOM 771 CA ARG A 53 -8.050 -3.544 6.298 1.00 0.00 C ATOM 772 C ARG A 53 -7.292 -3.998 7.547 1.00 0.00 C ATOM 773 O ARG A 53 -7.697 -4.951 8.211 1.00 0.00 O ATOM 774 CB ARG A 53 -7.387 -4.150 5.059 1.00 0.00 C ATOM 775 CG ARG A 53 -8.041 -5.482 4.685 1.00 0.00 C ATOM 776 CD ARG A 53 -7.277 -6.168 3.550 1.00 0.00 C ATOM 777 NE ARG A 53 -7.758 -7.558 3.384 1.00 0.00 N ATOM 778 CZ ARG A 53 -7.639 -8.263 2.251 1.00 0.00 C ATOM 779 NH1 ARG A 53 -7.054 -7.714 1.178 1.00 0.00 N ATOM 780 NH2 ARG A 53 -8.104 -9.519 2.192 1.00 0.00 N ATOM 0 H ARG A 53 -7.886 -1.712 5.294 1.00 0.00 H new ATOM 0 HA ARG A 53 -9.083 -3.889 6.349 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -7.465 -3.455 4.223 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -6.324 -4.303 5.248 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -8.068 -6.135 5.557 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -9.074 -5.312 4.382 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -7.414 -5.614 2.621 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -6.209 -6.167 3.767 1.00 0.00 H new ATOM 0 HE ARG A 53 -8.208 -8.007 4.182 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -6.699 -6.759 1.223 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -6.964 -8.251 0.316 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -8.548 -9.937 3.009 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -8.014 -10.056 1.330 1.00 0.00 H new ATOM 794 N TYR A 54 -6.205 -3.295 7.830 1.00 0.00 N ATOM 795 CA TYR A 54 -5.387 -3.614 8.988 1.00 0.00 C ATOM 796 C TYR A 54 -5.749 -2.722 10.177 1.00 0.00 C ATOM 797 O TYR A 54 -5.592 -3.123 11.329 1.00 0.00 O ATOM 798 CB TYR A 54 -3.942 -3.330 8.574 1.00 0.00 C ATOM 799 CG TYR A 54 -3.430 -4.229 7.446 1.00 0.00 C ATOM 800 CD1 TYR A 54 -3.950 -4.103 6.174 1.00 0.00 C ATOM 801 CD2 TYR A 54 -2.448 -5.164 7.701 1.00 0.00 C ATOM 802 CE1 TYR A 54 -3.468 -4.949 5.113 1.00 0.00 C ATOM 803 CE2 TYR A 54 -1.966 -6.010 6.640 1.00 0.00 C ATOM 804 CZ TYR A 54 -2.500 -5.860 5.398 1.00 0.00 C ATOM 805 OH TYR A 54 -2.044 -6.659 4.395 1.00 0.00 O ATOM 0 H TYR A 54 -5.872 -2.505 7.277 1.00 0.00 H new ATOM 0 HA TYR A 54 -5.539 -4.650 9.292 1.00 0.00 H new ATOM 0 HB2 TYR A 54 -3.863 -2.289 8.260 1.00 0.00 H new ATOM 0 HB3 TYR A 54 -3.295 -3.451 9.443 1.00 0.00 H new ATOM 0 HD1 TYR A 54 -4.718 -3.370 5.974 1.00 0.00 H new ATOM 0 HD2 TYR A 54 -2.041 -5.261 8.697 1.00 0.00 H new ATOM 0 HE1 TYR A 54 -3.867 -4.862 4.113 1.00 0.00 H new ATOM 0 HE2 TYR A 54 -1.198 -6.747 6.826 1.00 0.00 H new ATOM 0 HH TYR A 54 -1.353 -7.260 4.744 1.00 0.00 H new