USER MOD reduce.3.24.130724 H: found=0, std=0, add=473, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 474 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 8 GLN : amide:sc= -1.93 X(o=-1.9,f=-2.2!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 153:sc= 0 (180deg=-0.444) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 164:sc=-0.00419 (180deg=-0.149) USER MOD Single : A 23 GLN : amide:sc= -0.448 K(o=-0.45,f=-5.3!) USER MOD Single : A 24 THR OG1 : rot -60:sc= 1.2 USER MOD Single : A 25 SER OG : rot 55:sc= 1.28 USER MOD Single : A 35 TYR OH : rot 130:sc= -1.26 USER MOD Single : A 36 GLN :FLIP amide:sc= -0.0248 F(o=-0.76,f=-0.025) USER MOD Single : A 37 GLN : amide:sc= -0.02 X(o=-0.02,f=-0.45) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ 172:sc= -1.47 (180deg=-1.71) USER MOD Single : A 48 GLN :FLIP amide:sc= -2.34 F(o=-4.3!,f=-2.3) USER MOD Single : A 49 MET CE :methyl -119:sc= -5.53! (180deg=-6.7!) USER MOD Single : A 50 TYR OH : rot 180:sc=-0.00326 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 56 ASN : amide:sc= 0 X(o=0,f=0.18) USER MOD Single : A 57 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 ASN :FLIP amide:sc= -0.313 F(o=-1.7,f=-0.31) USER MOD ----------------------------------------------------------------- ATOM 53 N LEU A 4 -11.362 -7.268 2.496 1.00 0.00 N ATOM 54 CA LEU A 4 -10.397 -8.208 3.057 1.00 0.00 C ATOM 55 C LEU A 4 -10.885 -8.744 4.401 1.00 0.00 C ATOM 56 O LEU A 4 -11.461 -9.829 4.475 1.00 0.00 O ATOM 57 CB LEU A 4 -9.013 -7.552 3.216 1.00 0.00 C ATOM 58 CG LEU A 4 -8.949 -6.044 2.940 1.00 0.00 C ATOM 59 CD1 LEU A 4 -9.260 -5.249 4.202 1.00 0.00 C ATOM 60 CD2 LEU A 4 -7.579 -5.663 2.396 1.00 0.00 C ATOM 0 HA LEU A 4 -10.302 -9.042 2.362 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -8.663 -7.731 4.233 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -8.315 -8.054 2.546 1.00 0.00 H new ATOM 0 HG LEU A 4 -9.702 -5.801 2.190 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -9.209 -4.183 3.982 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -10.261 -5.500 4.552 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -8.533 -5.495 4.976 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -7.549 -4.590 2.205 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -6.812 -5.923 3.126 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -7.394 -6.202 1.467 1.00 0.00 H new ATOM 72 N ASP A 5 -10.650 -7.976 5.457 1.00 0.00 N ATOM 73 CA ASP A 5 -11.063 -8.363 6.800 1.00 0.00 C ATOM 74 C ASP A 5 -11.081 -7.141 7.712 1.00 0.00 C ATOM 75 O ASP A 5 -10.645 -6.059 7.316 1.00 0.00 O ATOM 76 CB ASP A 5 -10.125 -9.437 7.377 1.00 0.00 C ATOM 77 CG ASP A 5 -9.024 -9.855 6.419 1.00 0.00 C ATOM 78 OD1 ASP A 5 -9.301 -10.671 5.515 1.00 0.00 O ATOM 79 OD2 ASP A 5 -7.885 -9.368 6.574 1.00 0.00 O ATOM 0 H ASP A 5 -10.173 -7.076 5.409 1.00 0.00 H new ATOM 0 HA ASP A 5 -12.067 -8.783 6.741 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -9.674 -9.059 8.295 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -10.713 -10.314 7.648 1.00 0.00 H new ATOM 84 N PRO A 6 -11.585 -7.286 8.948 1.00 0.00 N ATOM 85 CA PRO A 6 -11.650 -6.175 9.901 1.00 0.00 C ATOM 86 C PRO A 6 -10.281 -5.815 10.473 1.00 0.00 C ATOM 87 O PRO A 6 -10.096 -5.790 11.690 1.00 0.00 O ATOM 88 CB PRO A 6 -12.569 -6.709 11.001 1.00 0.00 C ATOM 89 CG PRO A 6 -12.392 -8.187 10.955 1.00 0.00 C ATOM 90 CD PRO A 6 -12.131 -8.535 9.514 1.00 0.00 C ATOM 0 HA PRO A 6 -12.008 -5.257 9.434 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -12.295 -6.307 11.976 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -13.607 -6.428 10.821 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -11.561 -8.499 11.587 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -13.282 -8.697 11.323 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -11.424 -9.359 9.423 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -13.044 -8.841 9.004 1.00 0.00 H new ATOM 98 N VAL A 7 -9.325 -5.533 9.589 1.00 0.00 N ATOM 99 CA VAL A 7 -7.977 -5.171 10.012 1.00 0.00 C ATOM 100 C VAL A 7 -7.063 -4.930 8.813 1.00 0.00 C ATOM 101 O VAL A 7 -6.334 -3.940 8.769 1.00 0.00 O ATOM 102 CB VAL A 7 -7.353 -6.258 10.913 1.00 0.00 C ATOM 103 CG1 VAL A 7 -7.237 -7.576 10.165 1.00 0.00 C ATOM 104 CG2 VAL A 7 -5.996 -5.810 11.435 1.00 0.00 C ATOM 0 H VAL A 7 -9.460 -5.549 8.578 1.00 0.00 H new ATOM 0 HA VAL A 7 -8.068 -4.247 10.584 1.00 0.00 H new ATOM 0 HB VAL A 7 -8.011 -6.411 11.768 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -6.795 -8.328 10.819 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -8.228 -7.905 9.852 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -6.605 -7.442 9.287 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -5.574 -6.591 12.068 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -5.327 -5.622 10.595 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -6.114 -4.896 12.017 1.00 0.00 H new ATOM 114 N GLN A 8 -7.103 -5.838 7.843 1.00 0.00 N ATOM 115 CA GLN A 8 -6.274 -5.715 6.649 1.00 0.00 C ATOM 116 C GLN A 8 -6.480 -4.359 5.978 1.00 0.00 C ATOM 117 O GLN A 8 -5.572 -3.823 5.345 1.00 0.00 O ATOM 118 CB GLN A 8 -6.588 -6.841 5.662 1.00 0.00 C ATOM 119 CG GLN A 8 -5.551 -7.952 5.658 1.00 0.00 C ATOM 120 CD GLN A 8 -5.527 -8.724 4.353 1.00 0.00 C ATOM 121 OE1 GLN A 8 -4.506 -8.775 3.669 1.00 0.00 O ATOM 122 NE2 GLN A 8 -6.656 -9.328 4.003 1.00 0.00 N ATOM 0 H GLN A 8 -7.699 -6.665 7.860 1.00 0.00 H new ATOM 0 HA GLN A 8 -5.231 -5.793 6.955 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -7.562 -7.265 5.905 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -6.664 -6.423 4.658 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -4.565 -7.524 5.841 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -5.757 -8.639 6.478 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -7.479 -9.258 4.602 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -6.701 -9.862 3.135 1.00 0.00 H new ATOM 131 N LYS A 9 -7.682 -3.809 6.126 1.00 0.00 N ATOM 132 CA LYS A 9 -8.006 -2.515 5.536 1.00 0.00 C ATOM 133 C LYS A 9 -7.109 -1.420 6.105 1.00 0.00 C ATOM 134 O LYS A 9 -6.538 -0.624 5.359 1.00 0.00 O ATOM 135 CB LYS A 9 -9.477 -2.170 5.780 1.00 0.00 C ATOM 136 CG LYS A 9 -9.877 -2.206 7.245 1.00 0.00 C ATOM 137 CD LYS A 9 -9.742 -0.838 7.894 1.00 0.00 C ATOM 138 CE LYS A 9 -11.081 -0.121 7.964 1.00 0.00 C ATOM 139 NZ LYS A 9 -11.215 0.686 9.207 1.00 0.00 N ATOM 0 H LYS A 9 -8.446 -4.238 6.648 1.00 0.00 H new ATOM 0 HA LYS A 9 -7.833 -2.579 4.462 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -9.679 -1.176 5.382 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -10.102 -2.869 5.224 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -10.907 -2.552 7.333 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -9.253 -2.925 7.776 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -9.334 -0.949 8.899 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -9.033 -0.234 7.328 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -11.190 0.529 7.096 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -11.887 -0.853 7.918 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -12.141 1.159 9.216 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -11.136 0.063 10.036 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -10.461 1.402 9.239 1.00 0.00 H new ATOM 153 N LEU A 10 -6.987 -1.387 7.428 1.00 0.00 N ATOM 154 CA LEU A 10 -6.154 -0.390 8.090 1.00 0.00 C ATOM 155 C LEU A 10 -4.712 -0.484 7.598 1.00 0.00 C ATOM 156 O LEU A 10 -3.974 0.501 7.610 1.00 0.00 O ATOM 157 CB LEU A 10 -6.213 -0.573 9.612 1.00 0.00 C ATOM 158 CG LEU A 10 -5.260 -1.627 10.188 1.00 0.00 C ATOM 159 CD1 LEU A 10 -4.002 -0.969 10.731 1.00 0.00 C ATOM 160 CD2 LEU A 10 -5.952 -2.437 11.275 1.00 0.00 C ATOM 0 H LEU A 10 -7.453 -2.037 8.061 1.00 0.00 H new ATOM 0 HA LEU A 10 -6.537 0.600 7.843 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -5.995 0.385 10.084 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -7.233 -0.841 9.889 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.973 -2.306 9.385 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -3.338 -1.733 11.136 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -3.495 -0.435 9.927 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.270 -0.267 11.520 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.260 -3.180 11.672 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -6.270 -1.772 12.078 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -6.823 -2.940 10.855 1.00 0.00 H new ATOM 172 N PHE A 11 -4.320 -1.679 7.166 1.00 0.00 N ATOM 173 CA PHE A 11 -2.972 -1.911 6.666 1.00 0.00 C ATOM 174 C PHE A 11 -2.737 -1.154 5.366 1.00 0.00 C ATOM 175 O PHE A 11 -1.773 -0.397 5.244 1.00 0.00 O ATOM 176 CB PHE A 11 -2.742 -3.407 6.447 1.00 0.00 C ATOM 177 CG PHE A 11 -1.355 -3.860 6.798 1.00 0.00 C ATOM 178 CD1 PHE A 11 -0.253 -3.320 6.156 1.00 0.00 C ATOM 179 CD2 PHE A 11 -1.155 -4.827 7.770 1.00 0.00 C ATOM 180 CE1 PHE A 11 1.025 -3.736 6.478 1.00 0.00 C ATOM 181 CE2 PHE A 11 0.120 -5.246 8.097 1.00 0.00 C ATOM 182 CZ PHE A 11 1.212 -4.699 7.450 1.00 0.00 C ATOM 0 H PHE A 11 -4.920 -2.503 7.153 1.00 0.00 H new ATOM 0 HA PHE A 11 -2.265 -1.545 7.410 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -3.460 -3.968 7.045 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -2.940 -3.647 5.402 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -0.394 -2.566 5.396 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -2.005 -5.258 8.278 1.00 0.00 H new ATOM 0 HE1 PHE A 11 1.877 -3.308 5.970 1.00 0.00 H new ATOM 0 HE2 PHE A 11 0.263 -6.000 8.857 1.00 0.00 H new ATOM 0 HZ PHE A 11 2.210 -5.024 7.704 1.00 0.00 H new ATOM 192 N VAL A 12 -3.623 -1.358 4.397 1.00 0.00 N ATOM 193 CA VAL A 12 -3.507 -0.686 3.111 1.00 0.00 C ATOM 194 C VAL A 12 -3.457 0.826 3.294 1.00 0.00 C ATOM 195 O VAL A 12 -2.848 1.540 2.497 1.00 0.00 O ATOM 196 CB VAL A 12 -4.678 -1.049 2.178 1.00 0.00 C ATOM 197 CG1 VAL A 12 -4.486 -0.420 0.805 1.00 0.00 C ATOM 198 CG2 VAL A 12 -4.822 -2.559 2.064 1.00 0.00 C ATOM 0 H VAL A 12 -4.426 -1.981 4.478 1.00 0.00 H new ATOM 0 HA VAL A 12 -2.578 -1.026 2.653 1.00 0.00 H new ATOM 0 HB VAL A 12 -5.596 -0.650 2.609 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -5.324 -0.689 0.161 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -4.438 0.664 0.905 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -3.558 -0.785 0.364 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -5.654 -2.796 1.401 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -3.903 -2.983 1.659 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -5.012 -2.982 3.050 1.00 0.00 H new ATOM 208 N ASP A 13 -4.094 1.307 4.357 1.00 0.00 N ATOM 209 CA ASP A 13 -4.111 2.733 4.651 1.00 0.00 C ATOM 210 C ASP A 13 -2.991 3.102 5.619 1.00 0.00 C ATOM 211 O ASP A 13 -2.958 4.211 6.153 1.00 0.00 O ATOM 212 CB ASP A 13 -5.465 3.145 5.230 1.00 0.00 C ATOM 213 CG ASP A 13 -5.615 4.651 5.338 1.00 0.00 C ATOM 214 OD1 ASP A 13 -5.227 5.212 6.384 1.00 0.00 O ATOM 215 OD2 ASP A 13 -6.118 5.267 4.376 1.00 0.00 O ATOM 0 H ASP A 13 -4.604 0.731 5.027 1.00 0.00 H new ATOM 0 HA ASP A 13 -3.950 3.272 3.717 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -6.262 2.748 4.601 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -5.586 2.699 6.217 1.00 0.00 H new ATOM 220 N LYS A 14 -2.058 2.175 5.819 1.00 0.00 N ATOM 221 CA LYS A 14 -0.922 2.409 6.691 1.00 0.00 C ATOM 222 C LYS A 14 0.343 2.280 5.877 1.00 0.00 C ATOM 223 O LYS A 14 1.299 3.033 6.060 1.00 0.00 O ATOM 224 CB LYS A 14 -0.915 1.421 7.860 1.00 0.00 C ATOM 225 CG LYS A 14 0.270 1.594 8.796 1.00 0.00 C ATOM 226 CD LYS A 14 -0.117 1.314 10.238 1.00 0.00 C ATOM 227 CE LYS A 14 -1.063 2.377 10.777 1.00 0.00 C ATOM 228 NZ LYS A 14 -2.124 1.790 11.641 1.00 0.00 N ATOM 0 H LYS A 14 -2.071 1.252 5.385 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.989 3.411 7.114 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.837 1.538 8.429 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.911 0.405 7.466 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.074 0.921 8.496 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.657 2.610 8.712 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.592 0.335 10.305 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.780 1.276 10.856 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -0.496 3.112 11.348 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -1.525 2.907 9.944 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -2.445 2.501 12.328 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.927 1.492 11.051 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.742 0.966 12.148 1.00 0.00 H new ATOM 242 N ILE A 15 0.319 1.346 4.940 1.00 0.00 N ATOM 243 CA ILE A 15 1.441 1.153 4.060 1.00 0.00 C ATOM 244 C ILE A 15 1.453 2.264 3.012 1.00 0.00 C ATOM 245 O ILE A 15 2.448 2.497 2.331 1.00 0.00 O ATOM 246 CB ILE A 15 1.393 -0.220 3.377 1.00 0.00 C ATOM 247 CG1 ILE A 15 0.105 -0.368 2.579 1.00 0.00 C ATOM 248 CG2 ILE A 15 1.512 -1.331 4.410 1.00 0.00 C ATOM 249 CD1 ILE A 15 0.103 -1.596 1.709 1.00 0.00 C ATOM 0 H ILE A 15 -0.466 0.716 4.776 1.00 0.00 H new ATOM 0 HA ILE A 15 2.356 1.191 4.652 1.00 0.00 H new ATOM 0 HB ILE A 15 2.236 -0.297 2.690 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -0.741 -0.412 3.265 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -0.036 0.515 1.956 1.00 0.00 H new ATOM 0 HG21 ILE A 15 1.476 -2.299 3.909 1.00 0.00 H new ATOM 0 HG22 ILE A 15 2.458 -1.233 4.943 1.00 0.00 H new ATOM 0 HG23 ILE A 15 0.687 -1.259 5.119 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -0.838 -1.653 1.162 1.00 0.00 H new ATOM 0 HD12 ILE A 15 0.931 -1.542 1.002 1.00 0.00 H new ATOM 0 HD13 ILE A 15 0.215 -2.483 2.332 1.00 0.00 H new ATOM 261 N ARG A 16 0.349 2.988 2.909 1.00 0.00 N ATOM 262 CA ARG A 16 0.291 4.096 1.983 1.00 0.00 C ATOM 263 C ARG A 16 0.765 5.357 2.694 1.00 0.00 C ATOM 264 O ARG A 16 0.731 6.451 2.130 1.00 0.00 O ATOM 265 CB ARG A 16 -1.127 4.283 1.434 1.00 0.00 C ATOM 266 CG ARG A 16 -2.126 4.768 2.473 1.00 0.00 C ATOM 267 CD ARG A 16 -3.507 4.962 1.869 1.00 0.00 C ATOM 268 NE ARG A 16 -4.294 5.946 2.606 1.00 0.00 N ATOM 269 CZ ARG A 16 -4.007 7.246 2.647 1.00 0.00 C ATOM 270 NH1 ARG A 16 -2.954 7.721 1.993 1.00 0.00 N ATOM 271 NH2 ARG A 16 -4.775 8.073 3.343 1.00 0.00 N ATOM 0 H ARG A 16 -0.503 2.829 3.447 1.00 0.00 H new ATOM 0 HA ARG A 16 0.942 3.888 1.134 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -1.097 4.997 0.611 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -1.475 3.336 1.022 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -2.182 4.048 3.289 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -1.780 5.709 2.901 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -3.407 5.281 0.832 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -4.036 4.009 1.860 1.00 0.00 H new ATOM 0 HE ARG A 16 -5.112 5.619 3.120 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -2.360 7.090 1.456 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -2.739 8.717 2.028 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -5.586 7.714 3.847 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -4.555 9.069 3.374 1.00 0.00 H new ATOM 285 N GLU A 17 1.204 5.188 3.947 1.00 0.00 N ATOM 286 CA GLU A 17 1.685 6.299 4.747 1.00 0.00 C ATOM 287 C GLU A 17 3.196 6.207 4.972 1.00 0.00 C ATOM 288 O GLU A 17 3.862 7.217 5.192 1.00 0.00 O ATOM 289 CB GLU A 17 0.923 6.332 6.077 1.00 0.00 C ATOM 290 CG GLU A 17 1.806 6.321 7.320 1.00 0.00 C ATOM 291 CD GLU A 17 2.532 7.634 7.532 1.00 0.00 C ATOM 292 OE1 GLU A 17 1.860 8.686 7.565 1.00 0.00 O ATOM 293 OE2 GLU A 17 3.774 7.611 7.665 1.00 0.00 O ATOM 0 H GLU A 17 1.232 4.286 4.422 1.00 0.00 H new ATOM 0 HA GLU A 17 1.501 7.230 4.211 1.00 0.00 H new ATOM 0 HB2 GLU A 17 0.299 7.225 6.100 1.00 0.00 H new ATOM 0 HB3 GLU A 17 0.253 5.473 6.117 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.193 6.104 8.195 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.536 5.516 7.235 1.00 0.00 H new ATOM 300 N TYR A 18 3.729 4.999 4.896 1.00 0.00 N ATOM 301 CA TYR A 18 5.160 4.785 5.070 1.00 0.00 C ATOM 302 C TYR A 18 5.852 4.727 3.707 1.00 0.00 C ATOM 303 O TYR A 18 7.029 5.069 3.585 1.00 0.00 O ATOM 304 CB TYR A 18 5.418 3.483 5.844 1.00 0.00 C ATOM 305 CG TYR A 18 5.404 2.279 4.945 1.00 0.00 C ATOM 306 CD1 TYR A 18 4.335 2.078 4.108 1.00 0.00 C ATOM 307 CD2 TYR A 18 6.456 1.375 4.897 1.00 0.00 C ATOM 308 CE1 TYR A 18 4.285 1.030 3.246 1.00 0.00 C ATOM 309 CE2 TYR A 18 6.418 0.298 4.030 1.00 0.00 C ATOM 310 CZ TYR A 18 5.326 0.129 3.202 1.00 0.00 C ATOM 311 OH TYR A 18 5.279 -0.936 2.330 1.00 0.00 O ATOM 0 H TYR A 18 3.194 4.150 4.715 1.00 0.00 H new ATOM 0 HA TYR A 18 5.568 5.618 5.642 1.00 0.00 H new ATOM 0 HB2 TYR A 18 6.382 3.547 6.349 1.00 0.00 H new ATOM 0 HB3 TYR A 18 4.660 3.366 6.618 1.00 0.00 H new ATOM 0 HD1 TYR A 18 3.509 2.774 4.136 1.00 0.00 H new ATOM 0 HD2 TYR A 18 7.311 1.514 5.542 1.00 0.00 H new ATOM 0 HE1 TYR A 18 3.431 0.903 2.597 1.00 0.00 H new ATOM 0 HE2 TYR A 18 7.237 -0.406 4.001 1.00 0.00 H new ATOM 0 HH TYR A 18 6.093 -1.474 2.426 1.00 0.00 H new ATOM 321 N ARG A 19 5.109 4.307 2.681 1.00 0.00 N ATOM 322 CA ARG A 19 5.656 4.225 1.334 1.00 0.00 C ATOM 323 C ARG A 19 5.587 5.595 0.689 1.00 0.00 C ATOM 324 O ARG A 19 6.450 5.976 -0.101 1.00 0.00 O ATOM 325 CB ARG A 19 4.877 3.207 0.499 1.00 0.00 C ATOM 326 CG ARG A 19 5.676 2.633 -0.660 1.00 0.00 C ATOM 327 CD ARG A 19 4.789 2.349 -1.861 1.00 0.00 C ATOM 328 NE ARG A 19 5.248 3.050 -3.059 1.00 0.00 N ATOM 329 CZ ARG A 19 6.318 2.692 -3.763 1.00 0.00 C ATOM 330 NH1 ARG A 19 7.043 1.642 -3.395 1.00 0.00 N ATOM 331 NH2 ARG A 19 6.665 3.384 -4.839 1.00 0.00 N ATOM 0 H ARG A 19 4.133 4.021 2.761 1.00 0.00 H new ATOM 0 HA ARG A 19 6.694 3.896 1.386 1.00 0.00 H new ATOM 0 HB2 ARG A 19 4.553 2.391 1.145 1.00 0.00 H new ATOM 0 HB3 ARG A 19 3.977 3.682 0.109 1.00 0.00 H new ATOM 0 HG2 ARG A 19 6.462 3.333 -0.944 1.00 0.00 H new ATOM 0 HG3 ARG A 19 6.168 1.713 -0.344 1.00 0.00 H new ATOM 0 HD2 ARG A 19 4.771 1.276 -2.053 1.00 0.00 H new ATOM 0 HD3 ARG A 19 3.766 2.649 -1.635 1.00 0.00 H new ATOM 0 HE ARG A 19 4.716 3.862 -3.373 1.00 0.00 H new ATOM 0 HH11 ARG A 19 6.780 1.105 -2.568 1.00 0.00 H new ATOM 0 HH12 ARG A 19 7.863 1.372 -3.939 1.00 0.00 H new ATOM 0 HH21 ARG A 19 6.111 4.191 -5.127 1.00 0.00 H new ATOM 0 HH22 ARG A 19 7.486 3.110 -5.379 1.00 0.00 H new ATOM 345 N THR A 20 4.553 6.337 1.063 1.00 0.00 N ATOM 346 CA THR A 20 4.347 7.685 0.567 1.00 0.00 C ATOM 347 C THR A 20 5.560 8.553 0.885 1.00 0.00 C ATOM 348 O THR A 20 5.957 9.402 0.087 1.00 0.00 O ATOM 349 CB THR A 20 3.104 8.269 1.227 1.00 0.00 C ATOM 350 OG1 THR A 20 3.111 9.685 1.177 1.00 0.00 O ATOM 351 CG2 THR A 20 2.989 7.853 2.665 1.00 0.00 C ATOM 0 H THR A 20 3.837 6.020 1.717 1.00 0.00 H new ATOM 0 HA THR A 20 4.213 7.659 -0.514 1.00 0.00 H new ATOM 0 HB THR A 20 2.253 7.881 0.667 1.00 0.00 H new ATOM 0 HG1 THR A 20 2.301 10.031 1.606 1.00 0.00 H new ATOM 0 HG21 THR A 20 2.090 8.290 3.099 1.00 0.00 H new ATOM 0 HG22 THR A 20 2.930 6.766 2.726 1.00 0.00 H new ATOM 0 HG23 THR A 20 3.864 8.200 3.215 1.00 0.00 H new ATOM 359 N LYS A 21 6.146 8.330 2.063 1.00 0.00 N ATOM 360 CA LYS A 21 7.315 9.091 2.487 1.00 0.00 C ATOM 361 C LYS A 21 8.459 8.937 1.489 1.00 0.00 C ATOM 362 O LYS A 21 9.325 9.805 1.383 1.00 0.00 O ATOM 363 CB LYS A 21 7.769 8.636 3.877 1.00 0.00 C ATOM 364 CG LYS A 21 7.248 9.513 5.003 1.00 0.00 C ATOM 365 CD LYS A 21 5.857 9.087 5.444 1.00 0.00 C ATOM 366 CE LYS A 21 5.194 10.152 6.302 1.00 0.00 C ATOM 367 NZ LYS A 21 4.800 11.345 5.501 1.00 0.00 N ATOM 0 H LYS A 21 5.829 7.631 2.735 1.00 0.00 H new ATOM 0 HA LYS A 21 7.035 10.144 2.530 1.00 0.00 H new ATOM 0 HB2 LYS A 21 7.436 7.611 4.042 1.00 0.00 H new ATOM 0 HB3 LYS A 21 8.858 8.626 3.909 1.00 0.00 H new ATOM 0 HG2 LYS A 21 7.931 9.462 5.851 1.00 0.00 H new ATOM 0 HG3 LYS A 21 7.224 10.552 4.675 1.00 0.00 H new ATOM 0 HD2 LYS A 21 5.241 8.889 4.567 1.00 0.00 H new ATOM 0 HD3 LYS A 21 5.922 8.155 6.005 1.00 0.00 H new ATOM 0 HE2 LYS A 21 4.312 9.732 6.785 1.00 0.00 H new ATOM 0 HE3 LYS A 21 5.877 10.457 7.095 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 4.124 11.920 6.044 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 5.644 11.914 5.287 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 4.357 11.036 4.613 1.00 0.00 H new ATOM 381 N ARG A 22 8.457 7.826 0.757 1.00 0.00 N ATOM 382 CA ARG A 22 9.495 7.561 -0.232 1.00 0.00 C ATOM 383 C ARG A 22 9.048 7.971 -1.635 1.00 0.00 C ATOM 384 O ARG A 22 9.704 7.644 -2.623 1.00 0.00 O ATOM 385 CB ARG A 22 9.870 6.078 -0.219 1.00 0.00 C ATOM 386 CG ARG A 22 10.373 5.590 1.130 1.00 0.00 C ATOM 387 CD ARG A 22 9.779 4.237 1.493 1.00 0.00 C ATOM 388 NE ARG A 22 9.750 4.022 2.938 1.00 0.00 N ATOM 389 CZ ARG A 22 9.469 2.853 3.508 1.00 0.00 C ATOM 390 NH1 ARG A 22 9.191 1.792 2.761 1.00 0.00 N ATOM 391 NH2 ARG A 22 9.465 2.744 4.829 1.00 0.00 N ATOM 0 H ARG A 22 7.748 7.096 0.831 1.00 0.00 H new ATOM 0 HA ARG A 22 10.367 8.158 0.034 1.00 0.00 H new ATOM 0 HB2 ARG A 22 8.999 5.489 -0.508 1.00 0.00 H new ATOM 0 HB3 ARG A 22 10.639 5.900 -0.971 1.00 0.00 H new ATOM 0 HG2 ARG A 22 11.460 5.517 1.109 1.00 0.00 H new ATOM 0 HG3 ARG A 22 10.118 6.318 1.900 1.00 0.00 H new ATOM 0 HD2 ARG A 22 8.766 4.167 1.096 1.00 0.00 H new ATOM 0 HD3 ARG A 22 10.362 3.447 1.020 1.00 0.00 H new ATOM 0 HE ARG A 22 9.957 4.815 3.545 1.00 0.00 H new ATOM 0 HH11 ARG A 22 9.192 1.870 1.744 1.00 0.00 H new ATOM 0 HH12 ARG A 22 8.976 0.899 3.204 1.00 0.00 H new ATOM 0 HH21 ARG A 22 9.677 3.556 5.408 1.00 0.00 H new ATOM 0 HH22 ARG A 22 9.250 1.848 5.266 1.00 0.00 H new ATOM 405 N GLN A 23 7.930 8.690 -1.719 1.00 0.00 N ATOM 406 CA GLN A 23 7.408 9.140 -3.005 1.00 0.00 C ATOM 407 C GLN A 23 7.718 10.617 -3.232 1.00 0.00 C ATOM 408 O GLN A 23 6.877 11.370 -3.723 1.00 0.00 O ATOM 409 CB GLN A 23 5.898 8.905 -3.078 1.00 0.00 C ATOM 410 CG GLN A 23 5.489 7.472 -2.783 1.00 0.00 C ATOM 411 CD GLN A 23 6.224 6.466 -3.646 1.00 0.00 C ATOM 412 OE1 GLN A 23 5.863 6.239 -4.800 1.00 0.00 O ATOM 413 NE2 GLN A 23 7.264 5.856 -3.087 1.00 0.00 N ATOM 0 H GLN A 23 7.371 8.972 -0.914 1.00 0.00 H new ATOM 0 HA GLN A 23 7.896 8.561 -3.789 1.00 0.00 H new ATOM 0 HB2 GLN A 23 5.401 9.569 -2.370 1.00 0.00 H new ATOM 0 HB3 GLN A 23 5.544 9.177 -4.072 1.00 0.00 H new ATOM 0 HG2 GLN A 23 5.680 7.252 -1.733 1.00 0.00 H new ATOM 0 HG3 GLN A 23 4.416 7.365 -2.941 1.00 0.00 H new ATOM 0 HE21 GLN A 23 7.528 6.075 -2.126 1.00 0.00 H new ATOM 0 HE22 GLN A 23 7.798 5.169 -3.619 1.00 0.00 H new ATOM 422 N THR A 24 8.931 11.023 -2.872 1.00 0.00 N ATOM 423 CA THR A 24 9.352 12.409 -3.035 1.00 0.00 C ATOM 424 C THR A 24 10.254 12.564 -4.256 1.00 0.00 C ATOM 425 O THR A 24 11.199 13.354 -4.246 1.00 0.00 O ATOM 426 CB THR A 24 10.083 12.894 -1.782 1.00 0.00 C ATOM 427 OG1 THR A 24 10.578 14.208 -1.966 1.00 0.00 O ATOM 428 CG2 THR A 24 11.252 12.014 -1.393 1.00 0.00 C ATOM 0 H THR A 24 9.639 10.412 -2.466 1.00 0.00 H new ATOM 0 HA THR A 24 8.460 13.017 -3.185 1.00 0.00 H new ATOM 0 HB THR A 24 9.341 12.860 -0.984 1.00 0.00 H new ATOM 0 HG1 THR A 24 11.201 14.220 -2.723 1.00 0.00 H new ATOM 0 HG21 THR A 24 11.726 12.414 -0.497 1.00 0.00 H new ATOM 0 HG22 THR A 24 10.896 11.003 -1.195 1.00 0.00 H new ATOM 0 HG23 THR A 24 11.976 11.990 -2.207 1.00 0.00 H new ATOM 436 N SER A 25 9.957 11.806 -5.306 1.00 0.00 N ATOM 437 CA SER A 25 10.742 11.859 -6.534 1.00 0.00 C ATOM 438 C SER A 25 10.147 10.947 -7.601 1.00 0.00 C ATOM 439 O SER A 25 9.217 10.185 -7.334 1.00 0.00 O ATOM 440 CB SER A 25 12.192 11.459 -6.256 1.00 0.00 C ATOM 441 OG SER A 25 12.982 12.591 -5.939 1.00 0.00 O ATOM 0 H SER A 25 9.178 11.148 -5.331 1.00 0.00 H new ATOM 0 HA SER A 25 10.720 12.884 -6.904 1.00 0.00 H new ATOM 0 HB2 SER A 25 12.224 10.747 -5.431 1.00 0.00 H new ATOM 0 HB3 SER A 25 12.607 10.955 -7.129 1.00 0.00 H new ATOM 0 HG SER A 25 12.573 13.077 -5.193 1.00 0.00 H new ATOM 447 N GLY A 26 10.688 11.029 -8.813 1.00 0.00 N ATOM 448 CA GLY A 26 10.198 10.205 -9.901 1.00 0.00 C ATOM 449 C GLY A 26 10.942 8.888 -10.013 1.00 0.00 C ATOM 450 O GLY A 26 11.372 8.501 -11.100 1.00 0.00 O ATOM 0 H GLY A 26 11.457 11.652 -9.060 1.00 0.00 H new ATOM 0 HA2 GLY A 26 9.136 10.007 -9.753 1.00 0.00 H new ATOM 0 HA3 GLY A 26 10.293 10.753 -10.839 1.00 0.00 H new ATOM 454 N GLY A 27 11.095 8.201 -8.886 1.00 0.00 N ATOM 455 CA GLY A 27 11.793 6.929 -8.883 1.00 0.00 C ATOM 456 C GLY A 27 10.925 5.786 -9.377 1.00 0.00 C ATOM 457 O GLY A 27 11.194 5.213 -10.432 1.00 0.00 O ATOM 0 H GLY A 27 10.748 8.502 -7.975 1.00 0.00 H new ATOM 0 HA2 GLY A 27 12.680 7.004 -9.511 1.00 0.00 H new ATOM 0 HA3 GLY A 27 12.136 6.709 -7.872 1.00 0.00 H new ATOM 461 N PRO A 28 9.867 5.429 -8.628 1.00 0.00 N ATOM 462 CA PRO A 28 8.963 4.339 -9.010 1.00 0.00 C ATOM 463 C PRO A 28 8.206 4.636 -10.300 1.00 0.00 C ATOM 464 O PRO A 28 8.236 3.846 -11.244 1.00 0.00 O ATOM 465 CB PRO A 28 7.990 4.241 -7.829 1.00 0.00 C ATOM 466 CG PRO A 28 8.067 5.565 -7.150 1.00 0.00 C ATOM 467 CD PRO A 28 9.472 6.057 -7.355 1.00 0.00 C ATOM 0 HA PRO A 28 9.507 3.415 -9.205 1.00 0.00 H new ATOM 0 HB2 PRO A 28 6.976 4.032 -8.170 1.00 0.00 H new ATOM 0 HB3 PRO A 28 8.272 3.434 -7.152 1.00 0.00 H new ATOM 0 HG2 PRO A 28 7.344 6.263 -7.573 1.00 0.00 H new ATOM 0 HG3 PRO A 28 7.837 5.473 -6.088 1.00 0.00 H new ATOM 0 HD2 PRO A 28 9.513 7.145 -7.413 1.00 0.00 H new ATOM 0 HD3 PRO A 28 10.127 5.756 -6.537 1.00 0.00 H new ATOM 475 N VAL A 29 7.528 5.779 -10.336 1.00 0.00 N ATOM 476 CA VAL A 29 6.764 6.176 -11.513 1.00 0.00 C ATOM 477 C VAL A 29 6.904 7.669 -11.780 1.00 0.00 C ATOM 478 O VAL A 29 7.670 8.359 -11.107 1.00 0.00 O ATOM 479 CB VAL A 29 5.268 5.827 -11.357 1.00 0.00 C ATOM 480 CG1 VAL A 29 5.088 4.334 -11.128 1.00 0.00 C ATOM 481 CG2 VAL A 29 4.640 6.630 -10.222 1.00 0.00 C ATOM 0 H VAL A 29 7.492 6.446 -9.565 1.00 0.00 H new ATOM 0 HA VAL A 29 7.171 5.620 -12.358 1.00 0.00 H new ATOM 0 HB VAL A 29 4.757 6.094 -12.282 1.00 0.00 H new ATOM 0 HG11 VAL A 29 4.027 4.108 -11.020 1.00 0.00 H new ATOM 0 HG12 VAL A 29 5.492 3.784 -11.978 1.00 0.00 H new ATOM 0 HG13 VAL A 29 5.616 4.039 -10.221 1.00 0.00 H new ATOM 0 HG21 VAL A 29 3.586 6.368 -10.131 1.00 0.00 H new ATOM 0 HG22 VAL A 29 5.153 6.402 -9.288 1.00 0.00 H new ATOM 0 HG23 VAL A 29 4.732 7.695 -10.436 1.00 0.00 H new ATOM 491 N ASP A 30 6.152 8.166 -12.761 1.00 0.00 N ATOM 492 CA ASP A 30 6.188 9.583 -13.107 1.00 0.00 C ATOM 493 C ASP A 30 6.081 10.440 -11.849 1.00 0.00 C ATOM 494 O ASP A 30 6.608 11.551 -11.793 1.00 0.00 O ATOM 495 CB ASP A 30 5.051 9.926 -14.071 1.00 0.00 C ATOM 496 CG ASP A 30 5.444 10.993 -15.074 1.00 0.00 C ATOM 497 OD1 ASP A 30 5.641 12.155 -14.659 1.00 0.00 O ATOM 498 OD2 ASP A 30 5.557 10.667 -16.274 1.00 0.00 O ATOM 0 H ASP A 30 5.513 7.609 -13.328 1.00 0.00 H new ATOM 0 HA ASP A 30 7.139 9.793 -13.596 1.00 0.00 H new ATOM 0 HB2 ASP A 30 4.746 9.025 -14.604 1.00 0.00 H new ATOM 0 HB3 ASP A 30 4.186 10.267 -13.502 1.00 0.00 H new ATOM 503 N ALA A 31 5.404 9.903 -10.838 1.00 0.00 N ATOM 504 CA ALA A 31 5.235 10.602 -9.575 1.00 0.00 C ATOM 505 C ALA A 31 4.540 11.943 -9.777 1.00 0.00 C ATOM 506 O ALA A 31 4.884 12.937 -9.136 1.00 0.00 O ATOM 507 CB ALA A 31 6.585 10.790 -8.904 1.00 0.00 C ATOM 0 H ALA A 31 4.964 8.984 -10.873 1.00 0.00 H new ATOM 0 HA ALA A 31 4.600 9.997 -8.927 1.00 0.00 H new ATOM 0 HB1 ALA A 31 6.451 11.315 -7.958 1.00 0.00 H new ATOM 0 HB2 ALA A 31 7.038 9.816 -8.718 1.00 0.00 H new ATOM 0 HB3 ALA A 31 7.236 11.375 -9.554 1.00 0.00 H new ATOM 513 N GLY A 32 3.556 11.961 -10.670 1.00 0.00 N ATOM 514 CA GLY A 32 2.822 13.182 -10.938 1.00 0.00 C ATOM 515 C GLY A 32 2.013 13.640 -9.741 1.00 0.00 C ATOM 516 O GLY A 32 2.290 13.235 -8.612 1.00 0.00 O ATOM 0 H GLY A 32 3.254 11.152 -11.212 1.00 0.00 H new ATOM 0 HA2 GLY A 32 3.521 13.968 -11.224 1.00 0.00 H new ATOM 0 HA3 GLY A 32 2.155 13.024 -11.786 1.00 0.00 H new ATOM 520 N PRO A 33 0.999 14.494 -9.954 1.00 0.00 N ATOM 521 CA PRO A 33 0.159 15.001 -8.871 1.00 0.00 C ATOM 522 C PRO A 33 -0.946 14.029 -8.470 1.00 0.00 C ATOM 523 O PRO A 33 -1.786 14.351 -7.630 1.00 0.00 O ATOM 524 CB PRO A 33 -0.434 16.270 -9.472 1.00 0.00 C ATOM 525 CG PRO A 33 -0.539 15.979 -10.931 1.00 0.00 C ATOM 526 CD PRO A 33 0.595 15.039 -11.265 1.00 0.00 C ATOM 0 HA PRO A 33 0.725 15.160 -7.954 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -1.410 16.495 -9.041 1.00 0.00 H new ATOM 0 HB3 PRO A 33 0.204 17.134 -9.284 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -1.501 15.525 -11.167 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -0.467 16.896 -11.515 1.00 0.00 H new ATOM 0 HD2 PRO A 33 0.273 14.250 -11.944 1.00 0.00 H new ATOM 0 HD3 PRO A 33 1.418 15.562 -11.751 1.00 0.00 H new ATOM 534 N GLU A 34 -0.939 12.838 -9.061 1.00 0.00 N ATOM 535 CA GLU A 34 -1.944 11.836 -8.737 1.00 0.00 C ATOM 536 C GLU A 34 -1.400 10.432 -8.952 1.00 0.00 C ATOM 537 O GLU A 34 -2.151 9.485 -9.186 1.00 0.00 O ATOM 538 CB GLU A 34 -3.211 12.050 -9.566 1.00 0.00 C ATOM 539 CG GLU A 34 -4.477 11.569 -8.876 1.00 0.00 C ATOM 540 CD GLU A 34 -5.708 11.717 -9.748 1.00 0.00 C ATOM 541 OE1 GLU A 34 -5.837 12.761 -10.421 1.00 0.00 O ATOM 542 OE2 GLU A 34 -6.543 10.788 -9.759 1.00 0.00 O ATOM 0 H GLU A 34 -0.255 12.547 -9.760 1.00 0.00 H new ATOM 0 HA GLU A 34 -2.199 11.946 -7.683 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -3.312 13.111 -9.793 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -3.105 11.529 -10.517 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -4.358 10.522 -8.596 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -4.620 12.132 -7.954 1.00 0.00 H new ATOM 549 N TYR A 35 -0.087 10.308 -8.834 1.00 0.00 N ATOM 550 CA TYR A 35 0.591 9.028 -8.971 1.00 0.00 C ATOM 551 C TYR A 35 0.142 8.064 -7.873 1.00 0.00 C ATOM 552 O TYR A 35 0.522 6.901 -7.881 1.00 0.00 O ATOM 553 CB TYR A 35 2.092 9.241 -8.829 1.00 0.00 C ATOM 554 CG TYR A 35 2.457 9.395 -7.382 1.00 0.00 C ATOM 555 CD1 TYR A 35 2.161 10.567 -6.707 1.00 0.00 C ATOM 556 CD2 TYR A 35 3.019 8.348 -6.675 1.00 0.00 C ATOM 557 CE1 TYR A 35 2.429 10.702 -5.367 1.00 0.00 C ATOM 558 CE2 TYR A 35 3.284 8.463 -5.331 1.00 0.00 C ATOM 559 CZ TYR A 35 2.990 9.644 -4.675 1.00 0.00 C ATOM 560 OH TYR A 35 3.254 9.768 -3.330 1.00 0.00 O ATOM 0 H TYR A 35 0.538 11.091 -8.641 1.00 0.00 H new ATOM 0 HA TYR A 35 0.347 8.609 -9.947 1.00 0.00 H new ATOM 0 HB2 TYR A 35 2.629 8.396 -9.259 1.00 0.00 H new ATOM 0 HB3 TYR A 35 2.395 10.128 -9.385 1.00 0.00 H new ATOM 0 HD1 TYR A 35 1.711 11.389 -7.244 1.00 0.00 H new ATOM 0 HD2 TYR A 35 3.253 7.426 -7.186 1.00 0.00 H new ATOM 0 HE1 TYR A 35 2.203 11.627 -4.857 1.00 0.00 H new ATOM 0 HE2 TYR A 35 3.719 7.635 -4.791 1.00 0.00 H new ATOM 0 HH TYR A 35 2.881 8.998 -2.851 1.00 0.00 H new ATOM 570 N GLN A 36 -0.643 8.565 -6.911 1.00 0.00 N ATOM 571 CA GLN A 36 -1.119 7.748 -5.794 1.00 0.00 C ATOM 572 C GLN A 36 -1.547 6.365 -6.266 1.00 0.00 C ATOM 573 O GLN A 36 -1.478 5.389 -5.519 1.00 0.00 O ATOM 574 CB GLN A 36 -2.286 8.441 -5.090 1.00 0.00 C ATOM 575 CG GLN A 36 -1.862 9.613 -4.219 1.00 0.00 C ATOM 576 CD GLN A 36 -2.039 10.949 -4.913 1.00 0.00 C ATOM 577 OE1 GLN A 36 -0.981 11.423 -5.562 1.00 0.00 O flip ATOM 578 NE2 GLN A 36 -3.112 11.549 -4.867 1.00 0.00 N flip ATOM 0 H GLN A 36 -0.961 9.534 -6.886 1.00 0.00 H new ATOM 0 HA GLN A 36 -0.294 7.630 -5.091 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -2.994 8.794 -5.840 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -2.812 7.712 -4.473 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -2.445 9.606 -3.298 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -0.817 9.491 -3.935 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -3.899 11.148 -4.357 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -3.215 12.447 -5.339 1.00 0.00 H new ATOM 587 N GLN A 37 -1.982 6.289 -7.515 1.00 0.00 N ATOM 588 CA GLN A 37 -2.414 5.026 -8.095 1.00 0.00 C ATOM 589 C GLN A 37 -1.225 4.104 -8.362 1.00 0.00 C ATOM 590 O GLN A 37 -1.405 2.922 -8.658 1.00 0.00 O ATOM 591 CB GLN A 37 -3.183 5.274 -9.394 1.00 0.00 C ATOM 592 CG GLN A 37 -4.677 5.468 -9.190 1.00 0.00 C ATOM 593 CD GLN A 37 -5.270 6.481 -10.149 1.00 0.00 C ATOM 594 OE1 GLN A 37 -4.774 6.666 -11.260 1.00 0.00 O ATOM 595 NE2 GLN A 37 -6.338 7.146 -9.723 1.00 0.00 N ATOM 0 H GLN A 37 -2.045 7.087 -8.147 1.00 0.00 H new ATOM 0 HA GLN A 37 -3.071 4.536 -7.377 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -2.774 6.157 -9.885 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -3.023 4.432 -10.067 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -5.184 4.512 -9.318 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -4.861 5.792 -8.166 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -6.717 6.961 -8.794 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -6.779 7.841 -10.325 1.00 0.00 H new ATOM 604 N ASP A 38 -0.008 4.640 -8.256 1.00 0.00 N ATOM 605 CA ASP A 38 1.192 3.847 -8.487 1.00 0.00 C ATOM 606 C ASP A 38 1.736 3.292 -7.175 1.00 0.00 C ATOM 607 O ASP A 38 2.397 2.255 -7.156 1.00 0.00 O ATOM 608 CB ASP A 38 2.259 4.691 -9.184 1.00 0.00 C ATOM 609 CG ASP A 38 2.138 4.644 -10.694 1.00 0.00 C ATOM 610 OD1 ASP A 38 2.120 3.527 -11.253 1.00 0.00 O ATOM 611 OD2 ASP A 38 2.060 5.723 -11.318 1.00 0.00 O ATOM 0 H ASP A 38 0.168 5.615 -8.013 1.00 0.00 H new ATOM 0 HA ASP A 38 0.928 3.009 -9.131 1.00 0.00 H new ATOM 0 HB2 ASP A 38 2.178 5.725 -8.848 1.00 0.00 H new ATOM 0 HB3 ASP A 38 3.247 4.337 -8.890 1.00 0.00 H new ATOM 616 N LEU A 39 1.449 3.985 -6.078 1.00 0.00 N ATOM 617 CA LEU A 39 1.905 3.550 -4.764 1.00 0.00 C ATOM 618 C LEU A 39 0.929 2.539 -4.170 1.00 0.00 C ATOM 619 O LEU A 39 1.317 1.676 -3.383 1.00 0.00 O ATOM 620 CB LEU A 39 2.070 4.750 -3.827 1.00 0.00 C ATOM 621 CG LEU A 39 0.774 5.291 -3.215 1.00 0.00 C ATOM 622 CD1 LEU A 39 0.499 4.625 -1.877 1.00 0.00 C ATOM 623 CD2 LEU A 39 0.851 6.802 -3.054 1.00 0.00 C ATOM 0 H LEU A 39 0.904 4.847 -6.073 1.00 0.00 H new ATOM 0 HA LEU A 39 2.876 3.068 -4.878 1.00 0.00 H new ATOM 0 HB2 LEU A 39 2.743 4.467 -3.018 1.00 0.00 H new ATOM 0 HB3 LEU A 39 2.555 5.556 -4.378 1.00 0.00 H new ATOM 0 HG LEU A 39 -0.050 5.059 -3.890 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -0.425 5.021 -1.457 1.00 0.00 H new ATOM 0 HD12 LEU A 39 0.401 3.549 -2.020 1.00 0.00 H new ATOM 0 HD13 LEU A 39 1.324 4.827 -1.194 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -0.078 7.169 -2.618 1.00 0.00 H new ATOM 0 HD22 LEU A 39 1.685 7.056 -2.399 1.00 0.00 H new ATOM 0 HD23 LEU A 39 1.002 7.265 -4.029 1.00 0.00 H new ATOM 635 N ASP A 40 -0.338 2.646 -4.561 1.00 0.00 N ATOM 636 CA ASP A 40 -1.364 1.734 -4.074 1.00 0.00 C ATOM 637 C ASP A 40 -1.291 0.405 -4.818 1.00 0.00 C ATOM 638 O ASP A 40 -1.589 -0.648 -4.255 1.00 0.00 O ATOM 639 CB ASP A 40 -2.752 2.355 -4.244 1.00 0.00 C ATOM 640 CG ASP A 40 -3.717 1.918 -3.159 1.00 0.00 C ATOM 641 OD1 ASP A 40 -3.324 1.933 -1.974 1.00 0.00 O ATOM 642 OD2 ASP A 40 -4.866 1.561 -3.496 1.00 0.00 O ATOM 0 H ASP A 40 -0.677 3.354 -5.212 1.00 0.00 H new ATOM 0 HA ASP A 40 -1.188 1.552 -3.014 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -2.665 3.441 -4.233 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -3.155 2.077 -5.218 1.00 0.00 H new ATOM 647 N ARG A 41 -0.887 0.462 -6.084 1.00 0.00 N ATOM 648 CA ARG A 41 -0.768 -0.739 -6.903 1.00 0.00 C ATOM 649 C ARG A 41 0.428 -1.574 -6.457 1.00 0.00 C ATOM 650 O ARG A 41 0.355 -2.801 -6.399 1.00 0.00 O ATOM 651 CB ARG A 41 -0.630 -0.368 -8.383 1.00 0.00 C ATOM 652 CG ARG A 41 0.676 0.330 -8.720 1.00 0.00 C ATOM 653 CD ARG A 41 0.808 0.574 -10.214 1.00 0.00 C ATOM 654 NE ARG A 41 0.715 -0.666 -10.982 1.00 0.00 N ATOM 655 CZ ARG A 41 1.673 -1.589 -11.017 1.00 0.00 C ATOM 656 NH1 ARG A 41 2.795 -1.418 -10.330 1.00 0.00 N ATOM 657 NH2 ARG A 41 1.507 -2.689 -11.741 1.00 0.00 N ATOM 0 H ARG A 41 -0.637 1.327 -6.564 1.00 0.00 H new ATOM 0 HA ARG A 41 -1.674 -1.331 -6.775 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -0.713 -1.273 -8.984 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -1.461 0.279 -8.665 1.00 0.00 H new ATOM 0 HG2 ARG A 41 0.729 1.280 -8.189 1.00 0.00 H new ATOM 0 HG3 ARG A 41 1.513 -0.276 -8.374 1.00 0.00 H new ATOM 0 HD2 ARG A 41 0.027 1.261 -10.539 1.00 0.00 H new ATOM 0 HD3 ARG A 41 1.763 1.057 -10.419 1.00 0.00 H new ATOM 0 HE ARG A 41 -0.134 -0.834 -11.523 1.00 0.00 H new ATOM 0 HH11 ARG A 41 2.927 -0.575 -9.771 1.00 0.00 H new ATOM 0 HH12 ARG A 41 3.525 -2.129 -10.361 1.00 0.00 H new ATOM 0 HH21 ARG A 41 0.646 -2.826 -12.270 1.00 0.00 H new ATOM 0 HH22 ARG A 41 2.241 -3.397 -11.768 1.00 0.00 H new ATOM 671 N GLU A 42 1.528 -0.898 -6.133 1.00 0.00 N ATOM 672 CA GLU A 42 2.734 -1.580 -5.681 1.00 0.00 C ATOM 673 C GLU A 42 2.570 -2.040 -4.238 1.00 0.00 C ATOM 674 O GLU A 42 3.085 -3.086 -3.843 1.00 0.00 O ATOM 675 CB GLU A 42 3.948 -0.657 -5.804 1.00 0.00 C ATOM 676 CG GLU A 42 5.278 -1.379 -5.664 1.00 0.00 C ATOM 677 CD GLU A 42 5.527 -2.364 -6.788 1.00 0.00 C ATOM 678 OE1 GLU A 42 5.240 -2.020 -7.954 1.00 0.00 O ATOM 679 OE2 GLU A 42 6.010 -3.480 -6.504 1.00 0.00 O ATOM 0 H GLU A 42 1.607 0.118 -6.175 1.00 0.00 H new ATOM 0 HA GLU A 42 2.895 -2.453 -6.313 1.00 0.00 H new ATOM 0 HB2 GLU A 42 3.916 -0.156 -6.771 1.00 0.00 H new ATOM 0 HB3 GLU A 42 3.883 0.119 -5.041 1.00 0.00 H new ATOM 0 HG2 GLU A 42 6.085 -0.646 -5.643 1.00 0.00 H new ATOM 0 HG3 GLU A 42 5.302 -1.907 -4.711 1.00 0.00 H new ATOM 686 N LEU A 43 1.838 -1.250 -3.460 1.00 0.00 N ATOM 687 CA LEU A 43 1.587 -1.568 -2.061 1.00 0.00 C ATOM 688 C LEU A 43 0.551 -2.679 -1.948 1.00 0.00 C ATOM 689 O LEU A 43 0.608 -3.508 -1.042 1.00 0.00 O ATOM 690 CB LEU A 43 1.105 -0.323 -1.318 1.00 0.00 C ATOM 691 CG LEU A 43 2.209 0.649 -0.902 1.00 0.00 C ATOM 692 CD1 LEU A 43 1.613 1.867 -0.213 1.00 0.00 C ATOM 693 CD2 LEU A 43 3.212 -0.044 0.007 1.00 0.00 C ATOM 0 H LEU A 43 1.407 -0.382 -3.777 1.00 0.00 H new ATOM 0 HA LEU A 43 2.517 -1.911 -1.609 1.00 0.00 H new ATOM 0 HB2 LEU A 43 0.394 0.208 -1.952 1.00 0.00 H new ATOM 0 HB3 LEU A 43 0.563 -0.638 -0.426 1.00 0.00 H new ATOM 0 HG LEU A 43 2.732 0.984 -1.798 1.00 0.00 H new ATOM 0 HD11 LEU A 43 2.413 2.549 0.077 1.00 0.00 H new ATOM 0 HD12 LEU A 43 0.933 2.375 -0.896 1.00 0.00 H new ATOM 0 HD13 LEU A 43 1.066 1.551 0.675 1.00 0.00 H new ATOM 0 HD21 LEU A 43 3.991 0.662 0.294 1.00 0.00 H new ATOM 0 HD22 LEU A 43 2.704 -0.406 0.901 1.00 0.00 H new ATOM 0 HD23 LEU A 43 3.661 -0.885 -0.521 1.00 0.00 H new ATOM 705 N PHE A 44 -0.391 -2.693 -2.884 1.00 0.00 N ATOM 706 CA PHE A 44 -1.436 -3.708 -2.900 1.00 0.00 C ATOM 707 C PHE A 44 -0.831 -5.073 -3.214 1.00 0.00 C ATOM 708 O PHE A 44 -1.311 -6.100 -2.736 1.00 0.00 O ATOM 709 CB PHE A 44 -2.514 -3.331 -3.928 1.00 0.00 C ATOM 710 CG PHE A 44 -3.219 -4.502 -4.554 1.00 0.00 C ATOM 711 CD1 PHE A 44 -3.888 -5.429 -3.770 1.00 0.00 C ATOM 712 CD2 PHE A 44 -3.213 -4.672 -5.929 1.00 0.00 C ATOM 713 CE1 PHE A 44 -4.538 -6.503 -4.349 1.00 0.00 C ATOM 714 CE2 PHE A 44 -3.860 -5.743 -6.512 1.00 0.00 C ATOM 715 CZ PHE A 44 -4.523 -6.661 -5.721 1.00 0.00 C ATOM 0 H PHE A 44 -0.452 -2.013 -3.641 1.00 0.00 H new ATOM 0 HA PHE A 44 -1.905 -3.762 -1.917 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -3.254 -2.696 -3.442 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -2.053 -2.737 -4.717 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -3.902 -5.311 -2.697 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -2.696 -3.958 -6.552 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -5.057 -7.218 -3.729 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -3.848 -5.863 -7.585 1.00 0.00 H new ATOM 0 HZ PHE A 44 -5.029 -7.501 -6.174 1.00 0.00 H new ATOM 725 N LYS A 45 0.236 -5.072 -4.006 1.00 0.00 N ATOM 726 CA LYS A 45 0.916 -6.309 -4.366 1.00 0.00 C ATOM 727 C LYS A 45 1.491 -6.979 -3.123 1.00 0.00 C ATOM 728 O LYS A 45 1.712 -8.190 -3.104 1.00 0.00 O ATOM 729 CB LYS A 45 2.031 -6.030 -5.375 1.00 0.00 C ATOM 730 CG LYS A 45 2.208 -7.133 -6.406 1.00 0.00 C ATOM 731 CD LYS A 45 3.365 -6.837 -7.346 1.00 0.00 C ATOM 732 CE LYS A 45 3.049 -5.671 -8.268 1.00 0.00 C ATOM 733 NZ LYS A 45 3.791 -5.764 -9.556 1.00 0.00 N ATOM 0 H LYS A 45 0.647 -4.230 -4.410 1.00 0.00 H new ATOM 0 HA LYS A 45 0.190 -6.981 -4.823 1.00 0.00 H new ATOM 0 HB2 LYS A 45 1.818 -5.093 -5.890 1.00 0.00 H new ATOM 0 HB3 LYS A 45 2.969 -5.892 -4.838 1.00 0.00 H new ATOM 0 HG2 LYS A 45 2.384 -8.082 -5.899 1.00 0.00 H new ATOM 0 HG3 LYS A 45 1.289 -7.245 -6.982 1.00 0.00 H new ATOM 0 HD2 LYS A 45 4.259 -6.611 -6.765 1.00 0.00 H new ATOM 0 HD3 LYS A 45 3.588 -7.723 -7.941 1.00 0.00 H new ATOM 0 HE2 LYS A 45 1.978 -5.646 -8.467 1.00 0.00 H new ATOM 0 HE3 LYS A 45 3.303 -4.735 -7.770 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 3.548 -4.950 -10.156 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 4.814 -5.762 -9.368 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 3.530 -6.645 -10.044 1.00 0.00 H new ATOM 747 N LEU A 46 1.724 -6.185 -2.080 1.00 0.00 N ATOM 748 CA LEU A 46 2.261 -6.698 -0.833 1.00 0.00 C ATOM 749 C LEU A 46 1.266 -7.647 -0.182 1.00 0.00 C ATOM 750 O LEU A 46 1.563 -8.820 0.040 1.00 0.00 O ATOM 751 CB LEU A 46 2.584 -5.544 0.120 1.00 0.00 C ATOM 752 CG LEU A 46 3.767 -4.669 -0.299 1.00 0.00 C ATOM 753 CD1 LEU A 46 3.574 -3.242 0.193 1.00 0.00 C ATOM 754 CD2 LEU A 46 5.071 -5.243 0.230 1.00 0.00 C ATOM 0 H LEU A 46 1.547 -5.181 -2.080 1.00 0.00 H new ATOM 0 HA LEU A 46 3.179 -7.244 -1.049 1.00 0.00 H new ATOM 0 HB2 LEU A 46 1.700 -4.913 0.214 1.00 0.00 H new ATOM 0 HB3 LEU A 46 2.788 -5.956 1.108 1.00 0.00 H new ATOM 0 HG LEU A 46 3.815 -4.655 -1.388 1.00 0.00 H new ATOM 0 HD11 LEU A 46 4.425 -2.633 -0.114 1.00 0.00 H new ATOM 0 HD12 LEU A 46 2.660 -2.830 -0.235 1.00 0.00 H new ATOM 0 HD13 LEU A 46 3.499 -3.239 1.280 1.00 0.00 H new ATOM 0 HD21 LEU A 46 5.900 -4.607 -0.079 1.00 0.00 H new ATOM 0 HD22 LEU A 46 5.034 -5.288 1.318 1.00 0.00 H new ATOM 0 HD23 LEU A 46 5.216 -6.247 -0.170 1.00 0.00 H new ATOM 766 N LYS A 47 0.075 -7.138 0.118 1.00 0.00 N ATOM 767 CA LYS A 47 -0.960 -7.952 0.742 1.00 0.00 C ATOM 768 C LYS A 47 -1.125 -9.280 0.003 1.00 0.00 C ATOM 769 O LYS A 47 -1.512 -10.288 0.595 1.00 0.00 O ATOM 770 CB LYS A 47 -2.290 -7.196 0.771 1.00 0.00 C ATOM 771 CG LYS A 47 -2.682 -6.711 2.159 1.00 0.00 C ATOM 772 CD LYS A 47 -2.750 -5.193 2.224 1.00 0.00 C ATOM 773 CE LYS A 47 -1.522 -4.609 2.903 1.00 0.00 C ATOM 774 NZ LYS A 47 -0.285 -4.840 2.107 1.00 0.00 N ATOM 0 H LYS A 47 -0.196 -6.171 -0.060 1.00 0.00 H new ATOM 0 HA LYS A 47 -0.654 -8.163 1.767 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -2.227 -6.339 0.100 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -3.076 -7.845 0.386 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -3.650 -7.131 2.432 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -1.960 -7.075 2.890 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -2.837 -4.788 1.216 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -3.646 -4.891 2.767 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -1.664 -3.538 3.051 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -1.407 -5.055 3.891 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 0.505 -4.313 2.532 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -0.061 -5.855 2.101 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -0.434 -4.513 1.131 1.00 0.00 H new ATOM 788 N GLN A 48 -0.822 -9.270 -1.292 1.00 0.00 N ATOM 789 CA GLN A 48 -0.927 -10.472 -2.110 1.00 0.00 C ATOM 790 C GLN A 48 0.309 -11.350 -1.940 1.00 0.00 C ATOM 791 O GLN A 48 0.229 -12.574 -2.032 1.00 0.00 O ATOM 792 CB GLN A 48 -1.107 -10.098 -3.583 1.00 0.00 C ATOM 793 CG GLN A 48 -2.560 -10.075 -4.033 1.00 0.00 C ATOM 794 CD GLN A 48 -3.446 -9.256 -3.115 1.00 0.00 C ATOM 795 OE1 GLN A 48 -2.933 -8.123 -2.651 1.00 0.00 O flip ATOM 796 NE2 GLN A 48 -4.580 -9.638 -2.826 1.00 0.00 N flip ATOM 0 H GLN A 48 -0.502 -8.443 -1.796 1.00 0.00 H new ATOM 0 HA GLN A 48 -1.800 -11.035 -1.779 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -0.666 -9.116 -3.756 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -0.556 -10.808 -4.199 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -2.617 -9.669 -5.043 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -2.938 -11.096 -4.079 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -4.935 -10.516 -3.205 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -5.165 -9.077 -2.207 1.00 0.00 H new ATOM 805 N MET A 49 1.452 -10.716 -1.688 1.00 0.00 N ATOM 806 CA MET A 49 2.702 -11.444 -1.502 1.00 0.00 C ATOM 807 C MET A 49 2.788 -12.015 -0.091 1.00 0.00 C ATOM 808 O MET A 49 3.373 -13.076 0.126 1.00 0.00 O ATOM 809 CB MET A 49 3.906 -10.533 -1.799 1.00 0.00 C ATOM 810 CG MET A 49 4.400 -9.721 -0.609 1.00 0.00 C ATOM 811 SD MET A 49 5.908 -8.801 -0.975 1.00 0.00 S ATOM 812 CE MET A 49 5.317 -7.647 -2.214 1.00 0.00 C ATOM 0 H MET A 49 1.537 -9.703 -1.608 1.00 0.00 H new ATOM 0 HA MET A 49 2.723 -12.277 -2.205 1.00 0.00 H new ATOM 0 HB2 MET A 49 4.727 -11.148 -2.168 1.00 0.00 H new ATOM 0 HB3 MET A 49 3.636 -9.847 -2.602 1.00 0.00 H new ATOM 0 HG2 MET A 49 3.620 -9.025 -0.300 1.00 0.00 H new ATOM 0 HG3 MET A 49 4.582 -10.390 0.232 1.00 0.00 H new ATOM 0 HE1 MET A 49 5.857 -7.807 -3.147 1.00 0.00 H new ATOM 0 HE2 MET A 49 4.251 -7.805 -2.379 1.00 0.00 H new ATOM 0 HE3 MET A 49 5.483 -6.626 -1.869 1.00 0.00 H new ATOM 822 N TYR A 50 2.192 -11.309 0.864 1.00 0.00 N ATOM 823 CA TYR A 50 2.195 -11.753 2.251 1.00 0.00 C ATOM 824 C TYR A 50 1.150 -12.840 2.468 1.00 0.00 C ATOM 825 O TYR A 50 1.290 -13.683 3.354 1.00 0.00 O ATOM 826 CB TYR A 50 1.938 -10.571 3.186 1.00 0.00 C ATOM 827 CG TYR A 50 3.115 -9.629 3.292 1.00 0.00 C ATOM 828 CD1 TYR A 50 4.186 -9.920 4.128 1.00 0.00 C ATOM 829 CD2 TYR A 50 3.161 -8.456 2.550 1.00 0.00 C ATOM 830 CE1 TYR A 50 5.268 -9.067 4.223 1.00 0.00 C ATOM 831 CE2 TYR A 50 4.239 -7.601 2.637 1.00 0.00 C ATOM 832 CZ TYR A 50 5.291 -7.908 3.474 1.00 0.00 C ATOM 833 OH TYR A 50 6.367 -7.056 3.563 1.00 0.00 O ATOM 0 H TYR A 50 1.702 -10.429 0.702 1.00 0.00 H new ATOM 0 HA TYR A 50 3.176 -12.171 2.478 1.00 0.00 H new ATOM 0 HB2 TYR A 50 1.069 -10.017 2.831 1.00 0.00 H new ATOM 0 HB3 TYR A 50 1.692 -10.948 4.179 1.00 0.00 H new ATOM 0 HD1 TYR A 50 4.172 -10.828 4.713 1.00 0.00 H new ATOM 0 HD2 TYR A 50 2.339 -8.210 1.894 1.00 0.00 H new ATOM 0 HE1 TYR A 50 6.092 -9.306 4.880 1.00 0.00 H new ATOM 0 HE2 TYR A 50 4.259 -6.694 2.052 1.00 0.00 H new ATOM 0 HH TYR A 50 6.226 -6.288 2.971 1.00 0.00 H new ATOM 843 N GLY A 51 0.105 -12.819 1.647 1.00 0.00 N ATOM 844 CA GLY A 51 -0.942 -13.813 1.758 1.00 0.00 C ATOM 845 C GLY A 51 -0.511 -15.161 1.211 1.00 0.00 C ATOM 846 O GLY A 51 -1.039 -16.198 1.612 1.00 0.00 O ATOM 0 H GLY A 51 -0.034 -12.131 0.907 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -1.228 -13.922 2.804 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -1.825 -13.470 1.220 1.00 0.00 H new ATOM 850 N LYS A 52 0.451 -15.145 0.291 1.00 0.00 N ATOM 851 CA LYS A 52 0.951 -16.375 -0.310 1.00 0.00 C ATOM 852 C LYS A 52 2.420 -16.601 0.042 1.00 0.00 C ATOM 853 O LYS A 52 3.138 -17.301 -0.673 1.00 0.00 O ATOM 854 CB LYS A 52 0.781 -16.331 -1.829 1.00 0.00 C ATOM 855 CG LYS A 52 -0.594 -16.775 -2.300 1.00 0.00 C ATOM 856 CD LYS A 52 -1.604 -15.642 -2.213 1.00 0.00 C ATOM 857 CE LYS A 52 -2.707 -15.800 -3.249 1.00 0.00 C ATOM 858 NZ LYS A 52 -3.667 -16.875 -2.879 1.00 0.00 N ATOM 0 H LYS A 52 0.898 -14.295 -0.053 1.00 0.00 H new ATOM 0 HA LYS A 52 0.370 -17.205 0.091 1.00 0.00 H new ATOM 0 HB2 LYS A 52 0.965 -15.315 -2.178 1.00 0.00 H new ATOM 0 HB3 LYS A 52 1.537 -16.967 -2.289 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -0.531 -17.129 -3.329 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -0.934 -17.615 -1.694 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -2.041 -15.618 -1.215 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -1.097 -14.689 -2.362 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -3.242 -14.857 -3.356 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -2.264 -16.027 -4.219 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -4.402 -16.950 -3.610 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -3.161 -17.781 -2.802 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -4.109 -16.646 -1.966 1.00 0.00 H new ATOM 872 N ALA A 53 2.864 -16.005 1.146 1.00 0.00 N ATOM 873 CA ALA A 53 4.248 -16.147 1.585 1.00 0.00 C ATOM 874 C ALA A 53 4.322 -16.695 3.006 1.00 0.00 C ATOM 875 O ALA A 53 4.787 -17.813 3.227 1.00 0.00 O ATOM 876 CB ALA A 53 4.969 -14.810 1.497 1.00 0.00 C ATOM 0 H ALA A 53 2.287 -15.421 1.751 1.00 0.00 H new ATOM 0 HA ALA A 53 4.740 -16.859 0.923 1.00 0.00 H new ATOM 0 HB1 ALA A 53 6.001 -14.931 1.828 1.00 0.00 H new ATOM 0 HB2 ALA A 53 4.957 -14.457 0.466 1.00 0.00 H new ATOM 0 HB3 ALA A 53 4.466 -14.083 2.135 1.00 0.00 H new ATOM 882 N ASP A 54 3.861 -15.901 3.968 1.00 0.00 N ATOM 883 CA ASP A 54 3.876 -16.307 5.368 1.00 0.00 C ATOM 884 C ASP A 54 3.286 -15.219 6.261 1.00 0.00 C ATOM 885 O ASP A 54 2.613 -15.513 7.249 1.00 0.00 O ATOM 886 CB ASP A 54 5.305 -16.625 5.815 1.00 0.00 C ATOM 887 CG ASP A 54 5.358 -17.770 6.809 1.00 0.00 C ATOM 888 OD1 ASP A 54 4.391 -17.930 7.583 1.00 0.00 O ATOM 889 OD2 ASP A 54 6.367 -18.506 6.813 1.00 0.00 O ATOM 0 H ASP A 54 3.472 -14.973 3.803 1.00 0.00 H new ATOM 0 HA ASP A 54 3.262 -17.203 5.463 1.00 0.00 H new ATOM 0 HB2 ASP A 54 5.908 -16.876 4.943 1.00 0.00 H new ATOM 0 HB3 ASP A 54 5.749 -15.736 6.264 1.00 0.00 H new ATOM 894 N MET A 55 3.547 -13.961 5.908 1.00 0.00 N ATOM 895 CA MET A 55 3.046 -12.819 6.671 1.00 0.00 C ATOM 896 C MET A 55 3.250 -13.019 8.172 1.00 0.00 C ATOM 897 O MET A 55 2.387 -12.672 8.978 1.00 0.00 O ATOM 898 CB MET A 55 1.564 -12.571 6.363 1.00 0.00 C ATOM 899 CG MET A 55 0.618 -13.609 6.952 1.00 0.00 C ATOM 900 SD MET A 55 0.172 -14.896 5.770 1.00 0.00 S ATOM 901 CE MET A 55 -1.597 -14.645 5.646 1.00 0.00 C ATOM 0 H MET A 55 4.106 -13.706 5.094 1.00 0.00 H new ATOM 0 HA MET A 55 3.618 -11.942 6.368 1.00 0.00 H new ATOM 0 HB2 MET A 55 1.286 -11.587 6.742 1.00 0.00 H new ATOM 0 HB3 MET A 55 1.429 -12.546 5.282 1.00 0.00 H new ATOM 0 HG2 MET A 55 1.086 -14.068 7.823 1.00 0.00 H new ATOM 0 HG3 MET A 55 -0.287 -13.113 7.301 1.00 0.00 H new ATOM 0 HE1 MET A 55 -2.019 -15.369 4.949 1.00 0.00 H new ATOM 0 HE2 MET A 55 -2.053 -14.778 6.627 1.00 0.00 H new ATOM 0 HE3 MET A 55 -1.797 -13.636 5.287 1.00 0.00 H new ATOM 911 N ASN A 56 4.398 -13.581 8.537 1.00 0.00 N ATOM 912 CA ASN A 56 4.716 -13.826 9.940 1.00 0.00 C ATOM 913 C ASN A 56 6.225 -13.898 10.150 1.00 0.00 C ATOM 914 O ASN A 56 6.706 -14.612 11.029 1.00 0.00 O ATOM 915 CB ASN A 56 4.062 -15.126 10.412 1.00 0.00 C ATOM 916 CG ASN A 56 3.654 -15.070 11.872 1.00 0.00 C ATOM 917 OD1 ASN A 56 4.412 -14.605 12.723 1.00 0.00 O ATOM 918 ND2 ASN A 56 2.450 -15.545 12.168 1.00 0.00 N ATOM 0 H ASN A 56 5.123 -13.875 7.882 1.00 0.00 H new ATOM 0 HA ASN A 56 4.324 -12.995 10.527 1.00 0.00 H new ATOM 0 HB2 ASN A 56 3.184 -15.331 9.800 1.00 0.00 H new ATOM 0 HB3 ASN A 56 4.755 -15.954 10.263 1.00 0.00 H new ATOM 0 HD21 ASN A 56 2.120 -15.534 13.133 1.00 0.00 H new ATOM 0 HD22 ASN A 56 1.855 -15.921 11.430 1.00 0.00 H new ATOM 925 N THR A 57 6.968 -13.152 9.337 1.00 0.00 N ATOM 926 CA THR A 57 8.422 -13.131 9.435 1.00 0.00 C ATOM 927 C THR A 57 8.985 -11.827 8.882 1.00 0.00 C ATOM 928 O THR A 57 9.772 -11.149 9.542 1.00 0.00 O ATOM 929 CB THR A 57 9.023 -14.319 8.682 1.00 0.00 C ATOM 930 OG1 THR A 57 10.424 -14.168 8.542 1.00 0.00 O ATOM 931 CG2 THR A 57 8.440 -14.507 7.299 1.00 0.00 C ATOM 0 H THR A 57 6.586 -12.555 8.604 1.00 0.00 H new ATOM 0 HA THR A 57 8.691 -13.205 10.489 1.00 0.00 H new ATOM 0 HB THR A 57 8.779 -15.195 9.283 1.00 0.00 H new ATOM 0 HG1 THR A 57 10.789 -14.939 8.059 1.00 0.00 H new ATOM 0 HG21 THR A 57 8.910 -15.366 6.820 1.00 0.00 H new ATOM 0 HG22 THR A 57 7.366 -14.677 7.377 1.00 0.00 H new ATOM 0 HG23 THR A 57 8.623 -13.613 6.702 1.00 0.00 H new ATOM 939 N PHE A 58 8.575 -11.480 7.666 1.00 0.00 N ATOM 940 CA PHE A 58 9.038 -10.255 7.024 1.00 0.00 C ATOM 941 C PHE A 58 8.601 -9.026 7.818 1.00 0.00 C ATOM 942 O PHE A 58 7.681 -9.099 8.632 1.00 0.00 O ATOM 943 CB PHE A 58 8.498 -10.171 5.595 1.00 0.00 C ATOM 944 CG PHE A 58 9.341 -10.905 4.590 1.00 0.00 C ATOM 945 CD1 PHE A 58 9.182 -12.268 4.398 1.00 0.00 C ATOM 946 CD2 PHE A 58 10.290 -10.232 3.839 1.00 0.00 C ATOM 947 CE1 PHE A 58 9.956 -12.947 3.475 1.00 0.00 C ATOM 948 CE2 PHE A 58 11.066 -10.906 2.914 1.00 0.00 C ATOM 949 CZ PHE A 58 10.899 -12.264 2.733 1.00 0.00 C ATOM 0 H PHE A 58 7.923 -12.030 7.106 1.00 0.00 H new ATOM 0 HA PHE A 58 10.127 -10.278 6.994 1.00 0.00 H new ATOM 0 HB2 PHE A 58 7.486 -10.576 5.573 1.00 0.00 H new ATOM 0 HB3 PHE A 58 8.428 -9.123 5.303 1.00 0.00 H new ATOM 0 HD1 PHE A 58 8.445 -12.806 4.976 1.00 0.00 H new ATOM 0 HD2 PHE A 58 10.425 -9.169 3.977 1.00 0.00 H new ATOM 0 HE1 PHE A 58 9.823 -14.010 3.335 1.00 0.00 H new ATOM 0 HE2 PHE A 58 11.802 -10.370 2.334 1.00 0.00 H new ATOM 0 HZ PHE A 58 11.505 -12.792 2.012 1.00 0.00 H new ATOM 959 N PRO A 59 9.259 -7.876 7.591 1.00 0.00 N ATOM 960 CA PRO A 59 8.933 -6.629 8.290 1.00 0.00 C ATOM 961 C PRO A 59 7.506 -6.162 8.012 1.00 0.00 C ATOM 962 O PRO A 59 6.965 -5.330 8.738 1.00 0.00 O ATOM 963 CB PRO A 59 9.945 -5.620 7.731 1.00 0.00 C ATOM 964 CG PRO A 59 10.416 -6.213 6.448 1.00 0.00 C ATOM 965 CD PRO A 59 10.367 -7.701 6.637 1.00 0.00 C ATOM 0 HA PRO A 59 8.989 -6.748 9.372 1.00 0.00 H new ATOM 0 HB2 PRO A 59 9.483 -4.646 7.569 1.00 0.00 H new ATOM 0 HB3 PRO A 59 10.774 -5.468 8.423 1.00 0.00 H new ATOM 0 HG2 PRO A 59 9.780 -5.904 5.619 1.00 0.00 H new ATOM 0 HG3 PRO A 59 11.428 -5.883 6.214 1.00 0.00 H new ATOM 0 HD2 PRO A 59 10.177 -8.221 5.698 1.00 0.00 H new ATOM 0 HD3 PRO A 59 11.306 -8.089 7.033 1.00 0.00 H new ATOM 973 N ASN A 60 6.900 -6.703 6.958 1.00 0.00 N ATOM 974 CA ASN A 60 5.534 -6.342 6.587 1.00 0.00 C ATOM 975 C ASN A 60 5.461 -4.907 6.065 1.00 0.00 C ATOM 976 O ASN A 60 4.379 -4.330 5.967 1.00 0.00 O ATOM 977 CB ASN A 60 4.593 -6.513 7.784 1.00 0.00 C ATOM 978 CG ASN A 60 3.537 -7.573 7.542 1.00 0.00 C ATOM 979 OD1 ASN A 60 3.944 -8.688 6.945 1.00 0.00 O flip ATOM 980 ND2 ASN A 60 2.370 -7.393 7.887 1.00 0.00 N flip ATOM 0 H ASN A 60 7.334 -7.394 6.345 1.00 0.00 H new ATOM 0 HA ASN A 60 5.219 -7.011 5.786 1.00 0.00 H new ATOM 0 HB2 ASN A 60 5.176 -6.779 8.666 1.00 0.00 H new ATOM 0 HB3 ASN A 60 4.106 -5.562 7.999 1.00 0.00 H new ATOM 0 HD21 ASN A 60 2.102 -6.521 8.343 1.00 0.00 H new ATOM 0 HD22 ASN A 60 1.671 -8.116 7.717 1.00 0.00 H new ATOM 987 N PHE A 61 6.615 -4.337 5.725 1.00 0.00 N ATOM 988 CA PHE A 61 6.671 -2.974 5.208 1.00 0.00 C ATOM 989 C PHE A 61 8.109 -2.572 4.891 1.00 0.00 C ATOM 990 O PHE A 61 8.781 -1.936 5.702 1.00 0.00 O ATOM 991 CB PHE A 61 6.058 -1.981 6.205 1.00 0.00 C ATOM 992 CG PHE A 61 6.144 -2.417 7.643 1.00 0.00 C ATOM 993 CD1 PHE A 61 7.334 -2.310 8.344 1.00 0.00 C ATOM 994 CD2 PHE A 61 5.031 -2.927 8.292 1.00 0.00 C ATOM 995 CE1 PHE A 61 7.412 -2.704 9.666 1.00 0.00 C ATOM 996 CE2 PHE A 61 5.103 -3.324 9.614 1.00 0.00 C ATOM 997 CZ PHE A 61 6.295 -3.211 10.302 1.00 0.00 C ATOM 0 H PHE A 61 7.522 -4.798 5.798 1.00 0.00 H new ATOM 0 HA PHE A 61 6.088 -2.946 4.287 1.00 0.00 H new ATOM 0 HB2 PHE A 61 6.560 -1.020 6.098 1.00 0.00 H new ATOM 0 HB3 PHE A 61 5.011 -1.824 5.947 1.00 0.00 H new ATOM 0 HD1 PHE A 61 8.210 -1.914 7.852 1.00 0.00 H new ATOM 0 HD2 PHE A 61 4.096 -3.015 7.759 1.00 0.00 H new ATOM 0 HE1 PHE A 61 8.345 -2.616 10.202 1.00 0.00 H new ATOM 0 HE2 PHE A 61 4.229 -3.722 10.108 1.00 0.00 H new ATOM 0 HZ PHE A 61 6.354 -3.518 11.336 1.00 0.00 H new