USER MOD reduce.3.24.130724 H: found=0, std=0, add=422, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 415 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 49 ASN : amide:sc= -0.443 K(o=-7.1,f=-8.7!) USER MOD Set 1.2: A 59 HIS :FLIP no HD1:sc= -6.64! C(o=-7.9!,f=-7.1!) USER MOD Set 2.1: A 34 CYS SG : rot -169:sc= -0.772 USER MOD Set 2.2: A 37 CYS SG : rot 180:sc= 0.307 USER MOD Set 2.3: A 55 CYS SG : rot -126:sc= 0.335 USER MOD Set 2.4: A 58 CYS SG : rot 85:sc= 1.06 USER MOD Set 3.1: A 23 MET CE :methyl 177:sc= 0 (180deg=0) USER MOD Set 3.2: A 53 HIS : no HD1:sc= -1.91 K(o=-1.9,f=-2.6) USER MOD Set 4.1: A 8 CYS SG : rot 150:sc= -0.603 USER MOD Set 4.2: A 11 CYS SG : rot -43:sc= -1.14 USER MOD Set 4.3: A 28 HIS : no HE2:sc= -2.46 X(o=-4.5,f=-4.3) USER MOD Set 4.4: A 31 CYS SG : rot -169:sc= -0.261 USER MOD Single : A 9 HIS : no HD1:sc= 0 X(o=0,f=-0.068) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= -0.663 X(o=-0.66,f=-0.69) USER MOD Single : A 25 ASN : amide:sc= -2.27! C(o=-2.3!,f=-2.3!) USER MOD Single : A 26 SER OG : rot 50:sc= 0.654 USER MOD Single : A 38 GLN : amide:sc= 0.173 X(o=0.17,f=-0.048) USER MOD Single : A 48 LYS NZ :NH3+ 141:sc= -0.983 (180deg=-3.03!) USER MOD Single : A 60 ASN :FLIP amide:sc= -2.08 F(o=-3.7!,f=-2.1) USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -17.047 -1.320 -1.952 1.00 0.00 N ATOM 60 CA GLY A 7 -16.686 -0.442 -0.854 1.00 0.00 C ATOM 61 C GLY A 7 -15.217 -0.537 -0.495 1.00 0.00 C ATOM 62 O GLY A 7 -14.602 -1.594 -0.637 1.00 0.00 O ATOM 0 HA2 GLY A 7 -16.926 0.587 -1.122 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -17.287 -0.692 0.020 1.00 0.00 H new ATOM 66 N CYS A 8 -14.651 0.571 -0.027 1.00 0.00 N ATOM 67 CA CYS A 8 -13.244 0.610 0.352 1.00 0.00 C ATOM 68 C CYS A 8 -12.946 -0.417 1.441 1.00 0.00 C ATOM 69 O CYS A 8 -13.770 -0.659 2.324 1.00 0.00 O ATOM 70 CB CYS A 8 -12.863 2.010 0.838 1.00 0.00 C ATOM 71 SG CYS A 8 -11.256 2.090 1.692 1.00 0.00 S ATOM 0 H CYS A 8 -15.146 1.454 0.099 1.00 0.00 H new ATOM 0 HA CYS A 8 -12.649 0.364 -0.528 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -12.842 2.686 -0.017 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -13.639 2.372 1.512 1.00 0.00 H new ATOM 0 HG CYS A 8 -10.723 3.261 1.506 1.00 0.00 H new ATOM 76 N HIS A 9 -11.762 -1.017 1.373 1.00 0.00 N ATOM 77 CA HIS A 9 -11.354 -2.017 2.353 1.00 0.00 C ATOM 78 C HIS A 9 -10.600 -1.368 3.510 1.00 0.00 C ATOM 79 O HIS A 9 -10.722 -1.794 4.658 1.00 0.00 O ATOM 80 CB HIS A 9 -10.478 -3.082 1.693 1.00 0.00 C ATOM 81 CG HIS A 9 -10.447 -4.380 2.439 1.00 0.00 C ATOM 82 ND1 HIS A 9 -11.570 -5.149 2.659 1.00 0.00 N ATOM 83 CD2 HIS A 9 -9.419 -5.045 3.018 1.00 0.00 C ATOM 84 CE1 HIS A 9 -11.235 -6.229 3.341 1.00 0.00 C ATOM 85 NE2 HIS A 9 -9.935 -6.190 3.571 1.00 0.00 N ATOM 0 H HIS A 9 -11.068 -0.828 0.649 1.00 0.00 H new ATOM 0 HA HIS A 9 -12.253 -2.490 2.748 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -10.841 -3.263 0.681 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -9.461 -2.700 1.604 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -8.385 -4.732 3.040 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -11.909 -7.011 3.657 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -9.401 -6.896 4.077 1.00 0.00 H new ATOM 94 N GLN A 10 -9.823 -0.336 3.199 1.00 0.00 N ATOM 95 CA GLN A 10 -9.049 0.370 4.213 1.00 0.00 C ATOM 96 C GLN A 10 -9.940 0.810 5.369 1.00 0.00 C ATOM 97 O GLN A 10 -9.859 0.267 6.472 1.00 0.00 O ATOM 98 CB GLN A 10 -8.353 1.586 3.599 1.00 0.00 C ATOM 99 CG GLN A 10 -7.505 2.367 4.590 1.00 0.00 C ATOM 100 CD GLN A 10 -6.188 1.683 4.899 1.00 0.00 C ATOM 101 OE1 GLN A 10 -5.268 1.684 4.080 1.00 0.00 O ATOM 102 NE2 GLN A 10 -6.090 1.094 6.085 1.00 0.00 N ATOM 0 H GLN A 10 -9.713 0.030 2.253 1.00 0.00 H new ATOM 0 HA GLN A 10 -8.294 -0.315 4.600 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -7.721 1.255 2.775 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -9.107 2.250 3.176 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -7.308 3.361 4.189 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -8.066 2.502 5.515 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -6.877 1.118 6.733 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -5.227 0.618 6.348 1.00 0.00 H new ATOM 111 N CYS A 11 -10.791 1.798 5.111 1.00 0.00 N ATOM 112 CA CYS A 11 -11.698 2.312 6.130 1.00 0.00 C ATOM 113 C CYS A 11 -13.004 1.522 6.145 1.00 0.00 C ATOM 114 O CYS A 11 -13.484 1.118 7.203 1.00 0.00 O ATOM 115 CB CYS A 11 -11.989 3.794 5.883 1.00 0.00 C ATOM 116 SG CYS A 11 -12.801 4.136 4.289 1.00 0.00 S ATOM 0 H CYS A 11 -10.871 2.259 4.204 1.00 0.00 H new ATOM 0 HA CYS A 11 -11.215 2.200 7.101 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -12.621 4.168 6.688 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -11.052 4.350 5.928 1.00 0.00 H new ATOM 0 HG CYS A 11 -12.240 3.427 3.355 1.00 0.00 H new ATOM 121 N GLY A 12 -13.572 1.307 4.963 1.00 0.00 N ATOM 122 CA GLY A 12 -14.816 0.566 4.862 1.00 0.00 C ATOM 123 C GLY A 12 -15.903 1.351 4.154 1.00 0.00 C ATOM 124 O GLY A 12 -16.702 0.784 3.410 1.00 0.00 O ATOM 0 H GLY A 12 -13.193 1.632 4.074 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -14.638 -0.366 4.326 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -15.158 0.298 5.862 1.00 0.00 H new ATOM 128 N GLU A 13 -15.934 2.660 4.388 1.00 0.00 N ATOM 129 CA GLU A 13 -16.932 3.523 3.769 1.00 0.00 C ATOM 130 C GLU A 13 -17.101 3.185 2.290 1.00 0.00 C ATOM 131 O GLU A 13 -16.222 2.581 1.676 1.00 0.00 O ATOM 132 CB GLU A 13 -16.537 4.992 3.926 1.00 0.00 C ATOM 133 CG GLU A 13 -16.007 5.336 5.308 1.00 0.00 C ATOM 134 CD GLU A 13 -16.328 6.760 5.718 1.00 0.00 C ATOM 135 OE1 GLU A 13 -17.471 7.008 6.155 1.00 0.00 O ATOM 136 OE2 GLU A 13 -15.435 7.626 5.603 1.00 0.00 O ATOM 0 H GLU A 13 -15.279 3.145 5.002 1.00 0.00 H new ATOM 0 HA GLU A 13 -17.883 3.355 4.274 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -15.777 5.236 3.184 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -17.404 5.617 3.713 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -16.432 4.647 6.038 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -14.927 5.192 5.325 1.00 0.00 H new ATOM 143 N PHE A 14 -18.238 3.579 1.726 1.00 0.00 N ATOM 144 CA PHE A 14 -18.524 3.317 0.320 1.00 0.00 C ATOM 145 C PHE A 14 -17.847 4.352 -0.575 1.00 0.00 C ATOM 146 O PHE A 14 -17.929 5.554 -0.323 1.00 0.00 O ATOM 147 CB PHE A 14 -20.035 3.325 0.075 1.00 0.00 C ATOM 148 CG PHE A 14 -20.437 2.654 -1.207 1.00 0.00 C ATOM 149 CD1 PHE A 14 -20.552 1.275 -1.276 1.00 0.00 C ATOM 150 CD2 PHE A 14 -20.702 3.403 -2.343 1.00 0.00 C ATOM 151 CE1 PHE A 14 -20.922 0.656 -2.455 1.00 0.00 C ATOM 152 CE2 PHE A 14 -21.072 2.789 -3.524 1.00 0.00 C ATOM 153 CZ PHE A 14 -21.184 1.413 -3.580 1.00 0.00 C ATOM 0 H PHE A 14 -18.976 4.080 2.220 1.00 0.00 H new ATOM 0 HA PHE A 14 -18.127 2.333 0.072 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -20.533 2.828 0.908 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -20.388 4.356 0.062 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -20.350 0.677 -0.399 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -20.618 4.479 -2.304 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -21.006 -0.420 -2.497 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -21.273 3.384 -4.403 1.00 0.00 H new ATOM 0 HZ PHE A 14 -21.476 0.931 -4.501 1.00 0.00 H new ATOM 163 N ILE A 15 -17.178 3.875 -1.619 1.00 0.00 N ATOM 164 CA ILE A 15 -16.488 4.757 -2.551 1.00 0.00 C ATOM 165 C ILE A 15 -17.444 5.296 -3.610 1.00 0.00 C ATOM 166 O ILE A 15 -18.187 4.537 -4.233 1.00 0.00 O ATOM 167 CB ILE A 15 -15.320 4.036 -3.250 1.00 0.00 C ATOM 168 CG1 ILE A 15 -14.483 3.264 -2.227 1.00 0.00 C ATOM 169 CG2 ILE A 15 -14.456 5.034 -4.004 1.00 0.00 C ATOM 170 CD1 ILE A 15 -13.616 2.189 -2.843 1.00 0.00 C ATOM 0 H ILE A 15 -17.099 2.882 -1.840 1.00 0.00 H new ATOM 0 HA ILE A 15 -16.094 5.587 -1.965 1.00 0.00 H new ATOM 0 HB ILE A 15 -15.729 3.325 -3.968 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -13.848 3.965 -1.686 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -15.149 2.807 -1.495 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -13.635 4.509 -4.492 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -15.059 5.543 -4.756 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -14.053 5.767 -3.305 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -13.051 1.684 -2.060 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -14.246 1.466 -3.360 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -12.925 2.642 -3.554 1.00 0.00 H new ATOM 182 N ILE A 16 -17.419 6.609 -3.808 1.00 0.00 N ATOM 183 CA ILE A 16 -18.282 7.249 -4.794 1.00 0.00 C ATOM 184 C ILE A 16 -17.486 8.184 -5.697 1.00 0.00 C ATOM 185 O ILE A 16 -16.929 9.181 -5.240 1.00 0.00 O ATOM 186 CB ILE A 16 -19.413 8.046 -4.118 1.00 0.00 C ATOM 187 CG1 ILE A 16 -20.119 7.184 -3.069 1.00 0.00 C ATOM 188 CG2 ILE A 16 -20.407 8.542 -5.159 1.00 0.00 C ATOM 189 CD1 ILE A 16 -21.163 7.935 -2.273 1.00 0.00 C ATOM 0 H ILE A 16 -16.811 7.251 -3.299 1.00 0.00 H new ATOM 0 HA ILE A 16 -18.719 6.452 -5.396 1.00 0.00 H new ATOM 0 HB ILE A 16 -18.978 8.911 -3.617 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -20.592 6.337 -3.565 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -19.375 6.777 -2.384 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -21.201 9.103 -4.666 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -19.895 9.188 -5.872 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -20.838 7.690 -5.685 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -21.622 7.262 -1.549 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -20.692 8.766 -1.748 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -21.928 8.319 -2.948 1.00 0.00 H new ATOM 201 N GLY A 17 -17.437 7.855 -6.985 1.00 0.00 N ATOM 202 CA GLY A 17 -16.708 8.676 -7.933 1.00 0.00 C ATOM 203 C GLY A 17 -15.449 7.999 -8.439 1.00 0.00 C ATOM 204 O GLY A 17 -15.381 7.585 -9.596 1.00 0.00 O ATOM 0 H GLY A 17 -17.889 7.034 -7.388 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -17.355 8.911 -8.778 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -16.443 9.622 -7.461 1.00 0.00 H new ATOM 208 N ARG A 18 -14.450 7.887 -7.570 1.00 0.00 N ATOM 209 CA ARG A 18 -13.186 7.258 -7.936 1.00 0.00 C ATOM 210 C ARG A 18 -12.925 6.023 -7.079 1.00 0.00 C ATOM 211 O ARG A 18 -12.835 6.112 -5.854 1.00 0.00 O ATOM 212 CB ARG A 18 -12.034 8.252 -7.781 1.00 0.00 C ATOM 213 CG ARG A 18 -10.663 7.596 -7.751 1.00 0.00 C ATOM 214 CD ARG A 18 -9.579 8.548 -8.231 1.00 0.00 C ATOM 215 NE ARG A 18 -8.473 7.841 -8.871 1.00 0.00 N ATOM 216 CZ ARG A 18 -7.556 8.438 -9.624 1.00 0.00 C ATOM 217 NH1 ARG A 18 -7.613 9.746 -9.830 1.00 0.00 N ATOM 218 NH2 ARG A 18 -6.580 7.726 -10.172 1.00 0.00 N ATOM 0 H ARG A 18 -14.491 8.223 -6.608 1.00 0.00 H new ATOM 0 HA ARG A 18 -13.252 6.948 -8.979 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -12.068 8.966 -8.604 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -12.176 8.819 -6.861 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -10.438 7.268 -6.736 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -10.671 6.705 -8.379 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -10.009 9.261 -8.934 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -9.201 9.123 -7.385 1.00 0.00 H new ATOM 0 HE ARG A 18 -8.401 6.833 -8.732 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -8.362 10.296 -9.410 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -6.908 10.202 -10.409 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -6.533 6.719 -10.015 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -5.876 8.185 -10.750 1.00 0.00 H new ATOM 232 N VAL A 19 -12.806 4.871 -7.731 1.00 0.00 N ATOM 233 CA VAL A 19 -12.555 3.618 -7.029 1.00 0.00 C ATOM 234 C VAL A 19 -11.200 3.035 -7.413 1.00 0.00 C ATOM 235 O VAL A 19 -10.968 2.686 -8.571 1.00 0.00 O ATOM 236 CB VAL A 19 -13.651 2.578 -7.328 1.00 0.00 C ATOM 237 CG1 VAL A 19 -13.150 1.173 -7.030 1.00 0.00 C ATOM 238 CG2 VAL A 19 -14.908 2.885 -6.528 1.00 0.00 C ATOM 0 H VAL A 19 -12.879 4.779 -8.744 1.00 0.00 H new ATOM 0 HA VAL A 19 -12.561 3.846 -5.963 1.00 0.00 H new ATOM 0 HB VAL A 19 -13.899 2.632 -8.388 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -13.938 0.452 -7.247 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -12.280 0.958 -7.650 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -12.872 1.101 -5.978 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -15.672 2.141 -6.751 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -14.677 2.860 -5.463 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -15.277 3.875 -6.796 1.00 0.00 H new ATOM 248 N ILE A 20 -10.308 2.932 -6.433 1.00 0.00 N ATOM 249 CA ILE A 20 -8.975 2.390 -6.668 1.00 0.00 C ATOM 250 C ILE A 20 -8.962 0.874 -6.505 1.00 0.00 C ATOM 251 O ILE A 20 -8.968 0.358 -5.387 1.00 0.00 O ATOM 252 CB ILE A 20 -7.939 3.007 -5.710 1.00 0.00 C ATOM 253 CG1 ILE A 20 -8.145 4.520 -5.607 1.00 0.00 C ATOM 254 CG2 ILE A 20 -6.528 2.691 -6.181 1.00 0.00 C ATOM 255 CD1 ILE A 20 -7.989 5.242 -6.927 1.00 0.00 C ATOM 0 H ILE A 20 -10.484 3.217 -5.469 1.00 0.00 H new ATOM 0 HA ILE A 20 -8.707 2.646 -7.693 1.00 0.00 H new ATOM 0 HB ILE A 20 -8.077 2.572 -4.720 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -9.141 4.717 -5.210 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -7.430 4.928 -4.892 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -5.807 3.134 -5.494 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -6.387 1.611 -6.208 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -6.377 3.102 -7.179 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -8.148 6.310 -6.779 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -6.985 5.076 -7.316 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -8.721 4.861 -7.639 1.00 0.00 H new ATOM 267 N LYS A 21 -8.942 0.163 -7.627 1.00 0.00 N ATOM 268 CA LYS A 21 -8.925 -1.295 -7.611 1.00 0.00 C ATOM 269 C LYS A 21 -7.516 -1.819 -7.349 1.00 0.00 C ATOM 270 O LYS A 21 -6.601 -1.589 -8.139 1.00 0.00 O ATOM 271 CB LYS A 21 -9.447 -1.847 -8.939 1.00 0.00 C ATOM 272 CG LYS A 21 -10.949 -1.704 -9.109 1.00 0.00 C ATOM 273 CD LYS A 21 -11.688 -2.927 -8.592 1.00 0.00 C ATOM 274 CE LYS A 21 -12.122 -2.747 -7.146 1.00 0.00 C ATOM 275 NZ LYS A 21 -12.938 -3.896 -6.664 1.00 0.00 N ATOM 0 H LYS A 21 -8.937 0.574 -8.561 1.00 0.00 H new ATOM 0 HA LYS A 21 -9.576 -1.632 -6.804 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -8.946 -1.332 -9.759 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -9.180 -2.901 -9.015 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -11.294 -0.818 -8.576 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -11.184 -1.554 -10.163 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -12.563 -3.115 -9.215 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -11.045 -3.803 -8.673 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -11.241 -2.637 -6.514 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -12.699 -1.827 -7.052 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -13.214 -3.735 -5.674 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -13.792 -3.986 -7.251 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -12.379 -4.771 -6.729 1.00 0.00 H new ATOM 289 N ALA A 22 -7.350 -2.525 -6.235 1.00 0.00 N ATOM 290 CA ALA A 22 -6.055 -3.084 -5.871 1.00 0.00 C ATOM 291 C ALA A 22 -6.216 -4.297 -4.960 1.00 0.00 C ATOM 292 O ALA A 22 -7.275 -4.502 -4.367 1.00 0.00 O ATOM 293 CB ALA A 22 -5.194 -2.027 -5.197 1.00 0.00 C ATOM 0 H ALA A 22 -8.097 -2.723 -5.569 1.00 0.00 H new ATOM 0 HA ALA A 22 -5.560 -3.412 -6.785 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -4.229 -2.459 -4.931 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -5.041 -1.192 -5.881 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -5.693 -1.671 -4.296 1.00 0.00 H new ATOM 299 N MET A 23 -5.161 -5.097 -4.856 1.00 0.00 N ATOM 300 CA MET A 23 -5.187 -6.290 -4.016 1.00 0.00 C ATOM 301 C MET A 23 -6.502 -7.044 -4.184 1.00 0.00 C ATOM 302 O MET A 23 -6.962 -7.719 -3.264 1.00 0.00 O ATOM 303 CB MET A 23 -4.986 -5.910 -2.548 1.00 0.00 C ATOM 304 CG MET A 23 -3.733 -5.087 -2.299 1.00 0.00 C ATOM 305 SD MET A 23 -2.219 -6.016 -2.610 1.00 0.00 S ATOM 306 CE MET A 23 -1.583 -6.195 -0.945 1.00 0.00 C ATOM 0 H MET A 23 -4.278 -4.942 -5.342 1.00 0.00 H new ATOM 0 HA MET A 23 -4.372 -6.943 -4.329 1.00 0.00 H new ATOM 0 HB2 MET A 23 -5.854 -5.348 -2.205 1.00 0.00 H new ATOM 0 HB3 MET A 23 -4.938 -6.819 -1.949 1.00 0.00 H new ATOM 0 HG2 MET A 23 -3.750 -4.204 -2.937 1.00 0.00 H new ATOM 0 HG3 MET A 23 -3.733 -4.735 -1.267 1.00 0.00 H new ATOM 0 HE1 MET A 23 -0.674 -6.796 -0.965 1.00 0.00 H new ATOM 0 HE2 MET A 23 -1.358 -5.211 -0.534 1.00 0.00 H new ATOM 0 HE3 MET A 23 -2.329 -6.687 -0.321 1.00 0.00 H new ATOM 316 N ASN A 24 -7.102 -6.923 -5.363 1.00 0.00 N ATOM 317 CA ASN A 24 -8.365 -7.593 -5.650 1.00 0.00 C ATOM 318 C ASN A 24 -9.489 -7.029 -4.786 1.00 0.00 C ATOM 319 O ASN A 24 -10.327 -7.772 -4.278 1.00 0.00 O ATOM 320 CB ASN A 24 -8.233 -9.099 -5.415 1.00 0.00 C ATOM 321 CG ASN A 24 -9.469 -9.863 -5.849 1.00 0.00 C ATOM 322 OD1 ASN A 24 -10.144 -10.490 -5.032 1.00 0.00 O ATOM 323 ND2 ASN A 24 -9.771 -9.815 -7.141 1.00 0.00 N ATOM 0 H ASN A 24 -6.734 -6.367 -6.135 1.00 0.00 H new ATOM 0 HA ASN A 24 -8.611 -7.416 -6.697 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -7.367 -9.474 -5.960 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -8.048 -9.284 -4.357 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -10.591 -10.310 -7.492 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -9.183 -9.283 -7.783 1.00 0.00 H new ATOM 330 N ASN A 25 -9.499 -5.710 -4.625 1.00 0.00 N ATOM 331 CA ASN A 25 -10.519 -5.045 -3.823 1.00 0.00 C ATOM 332 C ASN A 25 -10.569 -3.553 -4.133 1.00 0.00 C ATOM 333 O ASN A 25 -9.625 -2.992 -4.690 1.00 0.00 O ATOM 334 CB ASN A 25 -10.245 -5.259 -2.333 1.00 0.00 C ATOM 335 CG ASN A 25 -10.594 -6.662 -1.876 1.00 0.00 C ATOM 336 OD1 ASN A 25 -11.758 -7.061 -1.892 1.00 0.00 O ATOM 337 ND2 ASN A 25 -9.583 -7.419 -1.464 1.00 0.00 N ATOM 0 H ASN A 25 -8.812 -5.080 -5.040 1.00 0.00 H new ATOM 0 HA ASN A 25 -11.485 -5.482 -4.075 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -9.192 -5.065 -2.129 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -10.821 -4.537 -1.753 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -9.757 -8.372 -1.144 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -8.633 -7.047 -1.468 1.00 0.00 H new ATOM 344 N SER A 26 -11.677 -2.914 -3.769 1.00 0.00 N ATOM 345 CA SER A 26 -11.851 -1.487 -4.011 1.00 0.00 C ATOM 346 C SER A 26 -11.328 -0.668 -2.835 1.00 0.00 C ATOM 347 O SER A 26 -11.406 -1.096 -1.683 1.00 0.00 O ATOM 348 CB SER A 26 -13.327 -1.166 -4.253 1.00 0.00 C ATOM 349 OG SER A 26 -14.142 -1.707 -3.227 1.00 0.00 O ATOM 0 H SER A 26 -12.467 -3.363 -3.306 1.00 0.00 H new ATOM 0 HA SER A 26 -11.278 -1.222 -4.899 1.00 0.00 H new ATOM 0 HB2 SER A 26 -13.465 -0.086 -4.299 1.00 0.00 H new ATOM 0 HB3 SER A 26 -13.636 -1.568 -5.218 1.00 0.00 H new ATOM 0 HG SER A 26 -13.778 -1.455 -2.353 1.00 0.00 H new ATOM 355 N TRP A 27 -10.794 0.510 -3.134 1.00 0.00 N ATOM 356 CA TRP A 27 -10.256 1.390 -2.102 1.00 0.00 C ATOM 357 C TRP A 27 -10.396 2.853 -2.508 1.00 0.00 C ATOM 358 O TRP A 27 -10.759 3.161 -3.644 1.00 0.00 O ATOM 359 CB TRP A 27 -8.787 1.060 -1.836 1.00 0.00 C ATOM 360 CG TRP A 27 -8.509 -0.412 -1.781 1.00 0.00 C ATOM 361 CD1 TRP A 27 -8.716 -1.323 -2.777 1.00 0.00 C ATOM 362 CD2 TRP A 27 -7.976 -1.143 -0.671 1.00 0.00 C ATOM 363 NE1 TRP A 27 -8.343 -2.576 -2.354 1.00 0.00 N ATOM 364 CE2 TRP A 27 -7.886 -2.492 -1.065 1.00 0.00 C ATOM 365 CE3 TRP A 27 -7.565 -0.788 0.617 1.00 0.00 C ATOM 366 CZ2 TRP A 27 -7.402 -3.484 -0.217 1.00 0.00 C ATOM 367 CZ3 TRP A 27 -7.086 -1.774 1.458 1.00 0.00 C ATOM 368 CH2 TRP A 27 -7.006 -3.109 1.038 1.00 0.00 C ATOM 0 H TRP A 27 -10.722 0.879 -4.082 1.00 0.00 H new ATOM 0 HA TRP A 27 -10.828 1.229 -1.188 1.00 0.00 H new ATOM 0 HB2 TRP A 27 -8.174 1.509 -2.617 1.00 0.00 H new ATOM 0 HB3 TRP A 27 -8.485 1.515 -0.893 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -9.114 -1.092 -3.754 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -8.397 -3.430 -2.909 1.00 0.00 H new ATOM 0 HE3 TRP A 27 -7.621 0.238 0.949 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -7.341 -4.513 -0.538 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -6.768 -1.512 2.456 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -6.624 -3.856 1.718 1.00 0.00 H new ATOM 379 N HIS A 28 -10.105 3.752 -1.573 1.00 0.00 N ATOM 380 CA HIS A 28 -10.198 5.184 -1.834 1.00 0.00 C ATOM 381 C HIS A 28 -8.888 5.718 -2.405 1.00 0.00 C ATOM 382 O HIS A 28 -7.821 5.127 -2.234 1.00 0.00 O ATOM 383 CB HIS A 28 -10.554 5.936 -0.551 1.00 0.00 C ATOM 384 CG HIS A 28 -12.001 5.836 -0.180 1.00 0.00 C ATOM 385 ND1 HIS A 28 -12.436 5.307 1.017 1.00 0.00 N ATOM 386 CD2 HIS A 28 -13.116 6.202 -0.855 1.00 0.00 C ATOM 387 CE1 HIS A 28 -13.755 5.351 1.062 1.00 0.00 C ATOM 388 NE2 HIS A 28 -14.193 5.890 -0.062 1.00 0.00 N ATOM 0 H HIS A 28 -9.803 3.514 -0.628 1.00 0.00 H new ATOM 0 HA HIS A 28 -10.986 5.344 -2.570 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -9.950 5.546 0.268 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -10.290 6.987 -0.670 1.00 0.00 H new ATOM 0 HD1 HIS A 28 -11.833 4.939 1.753 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -13.152 6.655 -1.835 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -14.371 5.005 1.879 1.00 0.00 H new ATOM 396 N PRO A 29 -8.967 6.863 -3.099 1.00 0.00 N ATOM 397 CA PRO A 29 -7.796 7.502 -3.708 1.00 0.00 C ATOM 398 C PRO A 29 -6.846 8.084 -2.668 1.00 0.00 C ATOM 399 O PRO A 29 -5.801 8.637 -3.010 1.00 0.00 O ATOM 400 CB PRO A 29 -8.405 8.618 -4.561 1.00 0.00 C ATOM 401 CG PRO A 29 -9.709 8.925 -3.908 1.00 0.00 C ATOM 402 CD PRO A 29 -10.205 7.623 -3.342 1.00 0.00 C ATOM 0 HA PRO A 29 -7.194 6.793 -4.276 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -7.758 9.495 -4.586 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -8.545 8.296 -5.593 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -9.586 9.671 -3.122 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -10.419 9.334 -4.627 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -10.771 7.774 -2.423 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -10.863 7.106 -4.040 1.00 0.00 H new ATOM 410 N GLU A 30 -7.215 7.955 -1.397 1.00 0.00 N ATOM 411 CA GLU A 30 -6.394 8.469 -0.308 1.00 0.00 C ATOM 412 C GLU A 30 -6.052 7.362 0.685 1.00 0.00 C ATOM 413 O GLU A 30 -4.973 7.355 1.277 1.00 0.00 O ATOM 414 CB GLU A 30 -7.118 9.609 0.412 1.00 0.00 C ATOM 415 CG GLU A 30 -8.369 9.165 1.152 1.00 0.00 C ATOM 416 CD GLU A 30 -9.360 10.295 1.353 1.00 0.00 C ATOM 417 OE1 GLU A 30 -9.505 11.128 0.435 1.00 0.00 O ATOM 418 OE2 GLU A 30 -9.991 10.345 2.430 1.00 0.00 O ATOM 0 H GLU A 30 -8.077 7.499 -1.097 1.00 0.00 H new ATOM 0 HA GLU A 30 -5.466 8.850 -0.735 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -6.432 10.073 1.121 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -7.389 10.373 -0.316 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -8.849 8.360 0.596 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -8.087 8.757 2.123 1.00 0.00 H new ATOM 425 N CYS A 31 -6.980 6.428 0.863 1.00 0.00 N ATOM 426 CA CYS A 31 -6.780 5.316 1.785 1.00 0.00 C ATOM 427 C CYS A 31 -5.609 4.445 1.340 1.00 0.00 C ATOM 428 O CYS A 31 -4.617 4.306 2.056 1.00 0.00 O ATOM 429 CB CYS A 31 -8.051 4.470 1.881 1.00 0.00 C ATOM 430 SG CYS A 31 -9.324 5.164 2.984 1.00 0.00 S ATOM 0 H CYS A 31 -7.879 6.419 0.381 1.00 0.00 H new ATOM 0 HA CYS A 31 -6.551 5.728 2.768 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -8.474 4.354 0.883 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -7.785 3.473 2.232 1.00 0.00 H new ATOM 0 HG CYS A 31 -10.256 4.279 3.182 1.00 0.00 H new ATOM 435 N PHE A 32 -5.731 3.861 0.152 1.00 0.00 N ATOM 436 CA PHE A 32 -4.683 3.003 -0.389 1.00 0.00 C ATOM 437 C PHE A 32 -3.321 3.684 -0.298 1.00 0.00 C ATOM 438 O PHE A 32 -2.921 4.419 -1.201 1.00 0.00 O ATOM 439 CB PHE A 32 -4.990 2.644 -1.844 1.00 0.00 C ATOM 440 CG PHE A 32 -4.200 1.472 -2.352 1.00 0.00 C ATOM 441 CD1 PHE A 32 -4.319 0.228 -1.754 1.00 0.00 C ATOM 442 CD2 PHE A 32 -3.338 1.614 -3.427 1.00 0.00 C ATOM 443 CE1 PHE A 32 -3.592 -0.852 -2.219 1.00 0.00 C ATOM 444 CE2 PHE A 32 -2.608 0.538 -3.897 1.00 0.00 C ATOM 445 CZ PHE A 32 -2.737 -0.697 -3.292 1.00 0.00 C ATOM 0 H PHE A 32 -6.545 3.966 -0.454 1.00 0.00 H new ATOM 0 HA PHE A 32 -4.653 2.090 0.205 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -6.053 2.424 -1.939 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -4.786 3.510 -2.474 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -4.987 0.101 -0.915 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -3.235 2.577 -3.904 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -3.693 -1.816 -1.743 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -1.938 0.663 -4.735 1.00 0.00 H new ATOM 0 HZ PHE A 32 -2.170 -1.540 -3.658 1.00 0.00 H new ATOM 455 N ARG A 33 -2.614 3.435 0.799 1.00 0.00 N ATOM 456 CA ARG A 33 -1.298 4.026 1.010 1.00 0.00 C ATOM 457 C ARG A 33 -0.243 2.943 1.215 1.00 0.00 C ATOM 458 O ARG A 33 -0.569 1.781 1.458 1.00 0.00 O ATOM 459 CB ARG A 33 -1.323 4.963 2.219 1.00 0.00 C ATOM 460 CG ARG A 33 -2.128 6.231 1.990 1.00 0.00 C ATOM 461 CD ARG A 33 -1.800 7.294 3.027 1.00 0.00 C ATOM 462 NE ARG A 33 -1.939 8.645 2.489 1.00 0.00 N ATOM 463 CZ ARG A 33 -3.067 9.345 2.543 1.00 0.00 C ATOM 464 NH1 ARG A 33 -4.148 8.824 3.108 1.00 0.00 N ATOM 465 NH2 ARG A 33 -3.115 10.568 2.031 1.00 0.00 N ATOM 0 H ARG A 33 -2.930 2.828 1.555 1.00 0.00 H new ATOM 0 HA ARG A 33 -1.038 4.600 0.120 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -1.738 4.429 3.074 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -0.300 5.234 2.479 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -1.922 6.619 0.992 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -3.192 6.000 2.029 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -2.459 7.177 3.887 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -0.781 7.149 3.385 1.00 0.00 H new ATOM 0 HE ARG A 33 -1.126 9.074 2.048 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -4.115 7.884 3.502 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -5.013 9.363 3.148 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -2.286 10.971 1.596 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -3.981 11.105 2.073 1.00 0.00 H new ATOM 479 N CYS A 34 1.024 3.331 1.113 1.00 0.00 N ATOM 480 CA CYS A 34 2.128 2.395 1.286 1.00 0.00 C ATOM 481 C CYS A 34 2.076 1.740 2.663 1.00 0.00 C ATOM 482 O CYS A 34 1.378 2.213 3.561 1.00 0.00 O ATOM 483 CB CYS A 34 3.467 3.112 1.100 1.00 0.00 C ATOM 484 SG CYS A 34 4.891 1.991 0.916 1.00 0.00 S ATOM 0 H CYS A 34 1.312 4.289 0.911 1.00 0.00 H new ATOM 0 HA CYS A 34 2.032 1.616 0.529 1.00 0.00 H new ATOM 0 HB2 CYS A 34 3.405 3.751 0.219 1.00 0.00 H new ATOM 0 HB3 CYS A 34 3.640 3.764 1.956 1.00 0.00 H new ATOM 0 HG CYS A 34 5.994 2.674 1.000 1.00 0.00 H new ATOM 489 N ASP A 35 2.818 0.650 2.822 1.00 0.00 N ATOM 490 CA ASP A 35 2.859 -0.070 4.090 1.00 0.00 C ATOM 491 C ASP A 35 4.174 0.186 4.818 1.00 0.00 C ATOM 492 O ASP A 35 4.477 -0.461 5.822 1.00 0.00 O ATOM 493 CB ASP A 35 2.674 -1.570 3.856 1.00 0.00 C ATOM 494 CG ASP A 35 2.002 -2.260 5.026 1.00 0.00 C ATOM 495 OD1 ASP A 35 0.809 -1.986 5.272 1.00 0.00 O ATOM 496 OD2 ASP A 35 2.670 -3.076 5.696 1.00 0.00 O ATOM 0 H ASP A 35 3.400 0.245 2.088 1.00 0.00 H new ATOM 0 HA ASP A 35 2.043 0.295 4.713 1.00 0.00 H new ATOM 0 HB2 ASP A 35 2.078 -1.724 2.956 1.00 0.00 H new ATOM 0 HB3 ASP A 35 3.646 -2.029 3.677 1.00 0.00 H new ATOM 501 N LEU A 36 4.954 1.132 4.307 1.00 0.00 N ATOM 502 CA LEU A 36 6.239 1.473 4.908 1.00 0.00 C ATOM 503 C LEU A 36 6.359 2.979 5.118 1.00 0.00 C ATOM 504 O LEU A 36 6.953 3.434 6.096 1.00 0.00 O ATOM 505 CB LEU A 36 7.385 0.977 4.024 1.00 0.00 C ATOM 506 CG LEU A 36 7.559 -0.540 3.939 1.00 0.00 C ATOM 507 CD1 LEU A 36 8.262 -0.925 2.647 1.00 0.00 C ATOM 508 CD2 LEU A 36 8.331 -1.057 5.144 1.00 0.00 C ATOM 0 H LEU A 36 4.719 1.677 3.477 1.00 0.00 H new ATOM 0 HA LEU A 36 6.299 0.983 5.880 1.00 0.00 H new ATOM 0 HB2 LEU A 36 7.232 1.362 3.016 1.00 0.00 H new ATOM 0 HB3 LEU A 36 8.315 1.409 4.393 1.00 0.00 H new ATOM 0 HG LEU A 36 6.571 -1.000 3.942 1.00 0.00 H new ATOM 0 HD11 LEU A 36 8.377 -2.008 2.604 1.00 0.00 H new ATOM 0 HD12 LEU A 36 7.669 -0.589 1.796 1.00 0.00 H new ATOM 0 HD13 LEU A 36 9.245 -0.454 2.613 1.00 0.00 H new ATOM 0 HD21 LEU A 36 8.445 -2.138 5.066 1.00 0.00 H new ATOM 0 HD22 LEU A 36 9.315 -0.589 5.174 1.00 0.00 H new ATOM 0 HD23 LEU A 36 7.786 -0.814 6.056 1.00 0.00 H new ATOM 520 N CYS A 37 5.790 3.747 4.196 1.00 0.00 N ATOM 521 CA CYS A 37 5.831 5.202 4.280 1.00 0.00 C ATOM 522 C CYS A 37 4.423 5.789 4.241 1.00 0.00 C ATOM 523 O CYS A 37 4.234 6.988 4.444 1.00 0.00 O ATOM 524 CB CYS A 37 6.667 5.777 3.135 1.00 0.00 C ATOM 525 SG CYS A 37 5.929 5.544 1.486 1.00 0.00 S ATOM 0 H CYS A 37 5.294 3.386 3.381 1.00 0.00 H new ATOM 0 HA CYS A 37 6.293 5.473 5.229 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.816 6.843 3.308 1.00 0.00 H new ATOM 0 HB3 CYS A 37 7.652 5.311 3.149 1.00 0.00 H new ATOM 0 HG CYS A 37 6.708 6.064 0.585 1.00 0.00 H new ATOM 530 N GLN A 38 3.439 4.935 3.977 1.00 0.00 N ATOM 531 CA GLN A 38 2.049 5.370 3.911 1.00 0.00 C ATOM 532 C GLN A 38 1.863 6.439 2.839 1.00 0.00 C ATOM 533 O GLN A 38 1.360 7.527 3.116 1.00 0.00 O ATOM 534 CB GLN A 38 1.595 5.908 5.269 1.00 0.00 C ATOM 535 CG GLN A 38 1.836 4.943 6.418 1.00 0.00 C ATOM 536 CD GLN A 38 0.648 4.038 6.679 1.00 0.00 C ATOM 537 OE1 GLN A 38 -0.300 4.422 7.364 1.00 0.00 O ATOM 538 NE2 GLN A 38 0.694 2.828 6.133 1.00 0.00 N ATOM 0 H GLN A 38 3.579 3.939 3.806 1.00 0.00 H new ATOM 0 HA GLN A 38 1.437 4.507 3.648 1.00 0.00 H new ATOM 0 HB2 GLN A 38 2.119 6.842 5.474 1.00 0.00 H new ATOM 0 HB3 GLN A 38 0.532 6.143 5.220 1.00 0.00 H new ATOM 0 HG2 GLN A 38 2.711 4.332 6.197 1.00 0.00 H new ATOM 0 HG3 GLN A 38 2.062 5.509 7.322 1.00 0.00 H new ATOM 0 HE21 GLN A 38 1.500 2.552 5.572 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -0.077 2.175 6.274 1.00 0.00 H new ATOM 547 N GLU A 39 2.272 6.120 1.615 1.00 0.00 N ATOM 548 CA GLU A 39 2.152 7.055 0.502 1.00 0.00 C ATOM 549 C GLU A 39 1.069 6.602 -0.474 1.00 0.00 C ATOM 550 O GLU A 39 1.069 5.459 -0.931 1.00 0.00 O ATOM 551 CB GLU A 39 3.489 7.187 -0.228 1.00 0.00 C ATOM 552 CG GLU A 39 3.392 7.941 -1.544 1.00 0.00 C ATOM 553 CD GLU A 39 4.699 8.602 -1.936 1.00 0.00 C ATOM 554 OE1 GLU A 39 5.028 9.657 -1.355 1.00 0.00 O ATOM 555 OE2 GLU A 39 5.393 8.064 -2.824 1.00 0.00 O ATOM 0 H GLU A 39 2.689 5.222 1.369 1.00 0.00 H new ATOM 0 HA GLU A 39 1.870 8.027 0.906 1.00 0.00 H new ATOM 0 HB2 GLU A 39 4.199 7.698 0.422 1.00 0.00 H new ATOM 0 HB3 GLU A 39 3.889 6.191 -0.418 1.00 0.00 H new ATOM 0 HG2 GLU A 39 3.087 7.252 -2.332 1.00 0.00 H new ATOM 0 HG3 GLU A 39 2.614 8.701 -1.467 1.00 0.00 H new ATOM 562 N VAL A 40 0.148 7.507 -0.788 1.00 0.00 N ATOM 563 CA VAL A 40 -0.940 7.202 -1.709 1.00 0.00 C ATOM 564 C VAL A 40 -0.440 6.396 -2.903 1.00 0.00 C ATOM 565 O VAL A 40 0.369 6.878 -3.697 1.00 0.00 O ATOM 566 CB VAL A 40 -1.620 8.486 -2.220 1.00 0.00 C ATOM 567 CG1 VAL A 40 -2.743 8.148 -3.188 1.00 0.00 C ATOM 568 CG2 VAL A 40 -2.141 9.313 -1.054 1.00 0.00 C ATOM 0 H VAL A 40 0.134 8.457 -0.418 1.00 0.00 H new ATOM 0 HA VAL A 40 -1.668 6.610 -1.154 1.00 0.00 H new ATOM 0 HB VAL A 40 -0.879 9.080 -2.755 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -3.211 9.068 -3.538 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -2.337 7.601 -4.039 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -3.487 7.532 -2.682 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -2.618 10.217 -1.433 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -2.867 8.729 -0.489 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -1.311 9.587 -0.403 1.00 0.00 H new ATOM 578 N LEU A 41 -0.927 5.166 -3.024 1.00 0.00 N ATOM 579 CA LEU A 41 -0.530 4.291 -4.122 1.00 0.00 C ATOM 580 C LEU A 41 -1.635 4.196 -5.169 1.00 0.00 C ATOM 581 O LEU A 41 -1.835 3.147 -5.781 1.00 0.00 O ATOM 582 CB LEU A 41 -0.192 2.896 -3.593 1.00 0.00 C ATOM 583 CG LEU A 41 0.498 2.845 -2.229 1.00 0.00 C ATOM 584 CD1 LEU A 41 0.343 1.468 -1.603 1.00 0.00 C ATOM 585 CD2 LEU A 41 1.970 3.210 -2.362 1.00 0.00 C ATOM 0 H LEU A 41 -1.597 4.752 -2.376 1.00 0.00 H new ATOM 0 HA LEU A 41 0.356 4.719 -4.592 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -1.115 2.319 -3.533 1.00 0.00 H new ATOM 0 HB3 LEU A 41 0.449 2.398 -4.321 1.00 0.00 H new ATOM 0 HG LEU A 41 0.021 3.574 -1.575 1.00 0.00 H new ATOM 0 HD11 LEU A 41 0.840 1.451 -0.633 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -0.716 1.245 -1.472 1.00 0.00 H new ATOM 0 HD13 LEU A 41 0.793 0.719 -2.255 1.00 0.00 H new ATOM 0 HD21 LEU A 41 2.445 3.169 -1.382 1.00 0.00 H new ATOM 0 HD22 LEU A 41 2.460 2.505 -3.033 1.00 0.00 H new ATOM 0 HD23 LEU A 41 2.060 4.218 -2.766 1.00 0.00 H new ATOM 597 N ALA A 42 -2.348 5.299 -5.371 1.00 0.00 N ATOM 598 CA ALA A 42 -3.430 5.340 -6.347 1.00 0.00 C ATOM 599 C ALA A 42 -2.889 5.542 -7.758 1.00 0.00 C ATOM 600 O ALA A 42 -3.181 4.759 -8.663 1.00 0.00 O ATOM 601 CB ALA A 42 -4.416 6.445 -5.995 1.00 0.00 C ATOM 0 H ALA A 42 -2.196 6.176 -4.872 1.00 0.00 H new ATOM 0 HA ALA A 42 -3.949 4.382 -6.318 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -5.219 6.465 -6.732 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -4.835 6.257 -5.007 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -3.901 7.406 -5.994 1.00 0.00 H new ATOM 607 N ASP A 43 -2.100 6.595 -7.940 1.00 0.00 N ATOM 608 CA ASP A 43 -1.517 6.899 -9.242 1.00 0.00 C ATOM 609 C ASP A 43 -0.144 6.250 -9.387 1.00 0.00 C ATOM 610 O ASP A 43 0.119 5.545 -10.362 1.00 0.00 O ATOM 611 CB ASP A 43 -1.403 8.412 -9.432 1.00 0.00 C ATOM 612 CG ASP A 43 -2.630 9.153 -8.938 1.00 0.00 C ATOM 613 OD1 ASP A 43 -2.811 9.246 -7.706 1.00 0.00 O ATOM 614 OD2 ASP A 43 -3.409 9.639 -9.784 1.00 0.00 O ATOM 0 H ASP A 43 -1.849 7.253 -7.202 1.00 0.00 H new ATOM 0 HA ASP A 43 -2.174 6.493 -10.011 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -0.524 8.776 -8.901 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -1.251 8.632 -10.489 1.00 0.00 H new ATOM 619 N ILE A 44 0.726 6.494 -8.414 1.00 0.00 N ATOM 620 CA ILE A 44 2.071 5.934 -8.434 1.00 0.00 C ATOM 621 C ILE A 44 2.031 4.410 -8.484 1.00 0.00 C ATOM 622 O ILE A 44 3.001 3.766 -8.881 1.00 0.00 O ATOM 623 CB ILE A 44 2.884 6.374 -7.202 1.00 0.00 C ATOM 624 CG1 ILE A 44 2.188 5.922 -5.917 1.00 0.00 C ATOM 625 CG2 ILE A 44 3.074 7.884 -7.205 1.00 0.00 C ATOM 626 CD1 ILE A 44 3.130 5.758 -4.745 1.00 0.00 C ATOM 0 H ILE A 44 0.524 7.076 -7.601 1.00 0.00 H new ATOM 0 HA ILE A 44 2.556 6.313 -9.333 1.00 0.00 H new ATOM 0 HB ILE A 44 3.866 5.903 -7.246 1.00 0.00 H new ATOM 0 HG12 ILE A 44 1.419 6.648 -5.655 1.00 0.00 H new ATOM 0 HG13 ILE A 44 1.682 4.974 -6.101 1.00 0.00 H new ATOM 0 HG21 ILE A 44 3.650 8.180 -6.328 1.00 0.00 H new ATOM 0 HG22 ILE A 44 3.608 8.182 -8.108 1.00 0.00 H new ATOM 0 HG23 ILE A 44 2.100 8.373 -7.181 1.00 0.00 H new ATOM 0 HD11 ILE A 44 2.568 5.436 -3.869 1.00 0.00 H new ATOM 0 HD12 ILE A 44 3.885 5.010 -4.987 1.00 0.00 H new ATOM 0 HD13 ILE A 44 3.617 6.710 -4.534 1.00 0.00 H new ATOM 638 N GLY A 45 0.900 3.840 -8.080 1.00 0.00 N ATOM 639 CA GLY A 45 0.754 2.396 -8.089 1.00 0.00 C ATOM 640 C GLY A 45 1.459 1.735 -6.921 1.00 0.00 C ATOM 641 O GLY A 45 2.340 2.330 -6.301 1.00 0.00 O ATOM 0 H GLY A 45 0.083 4.352 -7.747 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -0.305 2.141 -8.062 1.00 0.00 H new ATOM 0 HA3 GLY A 45 1.153 1.999 -9.022 1.00 0.00 H new ATOM 645 N PHE A 46 1.069 0.501 -6.618 1.00 0.00 N ATOM 646 CA PHE A 46 1.668 -0.241 -5.514 1.00 0.00 C ATOM 647 C PHE A 46 2.490 -1.417 -6.033 1.00 0.00 C ATOM 648 O PHE A 46 2.409 -1.776 -7.207 1.00 0.00 O ATOM 649 CB PHE A 46 0.582 -0.744 -4.561 1.00 0.00 C ATOM 650 CG PHE A 46 -0.258 -1.847 -5.138 1.00 0.00 C ATOM 651 CD1 PHE A 46 -1.206 -1.577 -6.112 1.00 0.00 C ATOM 652 CD2 PHE A 46 -0.100 -3.154 -4.706 1.00 0.00 C ATOM 653 CE1 PHE A 46 -1.981 -2.591 -6.645 1.00 0.00 C ATOM 654 CE2 PHE A 46 -0.871 -4.171 -5.235 1.00 0.00 C ATOM 655 CZ PHE A 46 -1.814 -3.889 -6.205 1.00 0.00 C ATOM 0 H PHE A 46 0.341 -0.006 -7.121 1.00 0.00 H new ATOM 0 HA PHE A 46 2.332 0.433 -4.973 1.00 0.00 H new ATOM 0 HB2 PHE A 46 1.051 -1.098 -3.643 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -0.065 0.090 -4.288 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -1.341 -0.563 -6.459 1.00 0.00 H new ATOM 0 HD2 PHE A 46 0.634 -3.380 -3.947 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -2.716 -2.368 -7.404 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -0.737 -5.186 -4.891 1.00 0.00 H new ATOM 0 HZ PHE A 46 -2.419 -4.682 -6.618 1.00 0.00 H new ATOM 665 N VAL A 47 3.282 -2.013 -5.147 1.00 0.00 N ATOM 666 CA VAL A 47 4.119 -3.149 -5.514 1.00 0.00 C ATOM 667 C VAL A 47 3.996 -4.275 -4.493 1.00 0.00 C ATOM 668 O VAL A 47 4.520 -4.182 -3.383 1.00 0.00 O ATOM 669 CB VAL A 47 5.600 -2.740 -5.634 1.00 0.00 C ATOM 670 CG1 VAL A 47 6.448 -3.927 -6.063 1.00 0.00 C ATOM 671 CG2 VAL A 47 5.755 -1.583 -6.608 1.00 0.00 C ATOM 0 H VAL A 47 3.361 -1.728 -4.171 1.00 0.00 H new ATOM 0 HA VAL A 47 3.767 -3.501 -6.484 1.00 0.00 H new ATOM 0 HB VAL A 47 5.949 -2.410 -4.656 1.00 0.00 H new ATOM 0 HG11 VAL A 47 7.491 -3.619 -6.143 1.00 0.00 H new ATOM 0 HG12 VAL A 47 6.360 -4.723 -5.324 1.00 0.00 H new ATOM 0 HG13 VAL A 47 6.102 -4.290 -7.031 1.00 0.00 H new ATOM 0 HG21 VAL A 47 6.807 -1.307 -6.681 1.00 0.00 H new ATOM 0 HG22 VAL A 47 5.390 -1.883 -7.590 1.00 0.00 H new ATOM 0 HG23 VAL A 47 5.179 -0.728 -6.252 1.00 0.00 H new ATOM 681 N LYS A 48 3.299 -5.340 -4.876 1.00 0.00 N ATOM 682 CA LYS A 48 3.107 -6.486 -3.995 1.00 0.00 C ATOM 683 C LYS A 48 4.431 -6.929 -3.382 1.00 0.00 C ATOM 684 O LYS A 48 5.446 -7.017 -4.072 1.00 0.00 O ATOM 685 CB LYS A 48 2.476 -7.647 -4.767 1.00 0.00 C ATOM 686 CG LYS A 48 0.963 -7.708 -4.644 1.00 0.00 C ATOM 687 CD LYS A 48 0.534 -8.177 -3.264 1.00 0.00 C ATOM 688 CE LYS A 48 0.636 -9.689 -3.132 1.00 0.00 C ATOM 689 NZ LYS A 48 2.023 -10.126 -2.812 1.00 0.00 N ATOM 0 H LYS A 48 2.858 -5.433 -5.791 1.00 0.00 H new ATOM 0 HA LYS A 48 2.437 -6.186 -3.189 1.00 0.00 H new ATOM 0 HB2 LYS A 48 2.743 -7.560 -5.820 1.00 0.00 H new ATOM 0 HB3 LYS A 48 2.900 -8.585 -4.407 1.00 0.00 H new ATOM 0 HG2 LYS A 48 0.541 -6.723 -4.842 1.00 0.00 H new ATOM 0 HG3 LYS A 48 0.563 -8.384 -5.400 1.00 0.00 H new ATOM 0 HD2 LYS A 48 1.158 -7.702 -2.507 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -0.492 -7.863 -3.075 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -0.042 -10.032 -2.350 1.00 0.00 H new ATOM 0 HE3 LYS A 48 0.313 -10.157 -4.062 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 1.991 -10.910 -2.129 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 2.496 -10.443 -3.682 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 2.552 -9.330 -2.401 1.00 0.00 H new ATOM 703 N ASN A 49 4.413 -7.209 -2.083 1.00 0.00 N ATOM 704 CA ASN A 49 5.613 -7.644 -1.378 1.00 0.00 C ATOM 705 C ASN A 49 5.268 -8.150 0.020 1.00 0.00 C ATOM 706 O ASN A 49 4.738 -7.408 0.846 1.00 0.00 O ATOM 707 CB ASN A 49 6.619 -6.496 -1.283 1.00 0.00 C ATOM 708 CG ASN A 49 8.049 -6.988 -1.166 1.00 0.00 C ATOM 709 OD1 ASN A 49 8.353 -8.131 -1.508 1.00 0.00 O ATOM 710 ND2 ASN A 49 8.933 -6.125 -0.680 1.00 0.00 N ATOM 0 H ASN A 49 3.581 -7.142 -1.497 1.00 0.00 H new ATOM 0 HA ASN A 49 6.059 -8.463 -1.942 1.00 0.00 H new ATOM 0 HB2 ASN A 49 6.527 -5.862 -2.165 1.00 0.00 H new ATOM 0 HB3 ASN A 49 6.379 -5.877 -0.419 1.00 0.00 H new ATOM 0 HD21 ASN A 49 9.910 -6.399 -0.577 1.00 0.00 H new ATOM 0 HD22 ASN A 49 8.635 -5.188 -0.410 1.00 0.00 H new ATOM 717 N ALA A 50 5.575 -9.417 0.277 1.00 0.00 N ATOM 718 CA ALA A 50 5.301 -10.022 1.575 1.00 0.00 C ATOM 719 C ALA A 50 3.843 -9.825 1.975 1.00 0.00 C ATOM 720 O ALA A 50 3.528 -9.670 3.154 1.00 0.00 O ATOM 721 CB ALA A 50 6.224 -9.439 2.634 1.00 0.00 C ATOM 0 H ALA A 50 6.014 -10.045 -0.397 1.00 0.00 H new ATOM 0 HA ALA A 50 5.488 -11.093 1.496 1.00 0.00 H new ATOM 0 HB1 ALA A 50 6.008 -9.900 3.598 1.00 0.00 H new ATOM 0 HB2 ALA A 50 7.261 -9.636 2.361 1.00 0.00 H new ATOM 0 HB3 ALA A 50 6.065 -8.363 2.703 1.00 0.00 H new ATOM 727 N GLY A 51 2.956 -9.831 0.984 1.00 0.00 N ATOM 728 CA GLY A 51 1.541 -9.652 1.254 1.00 0.00 C ATOM 729 C GLY A 51 1.205 -8.232 1.665 1.00 0.00 C ATOM 730 O GLY A 51 0.234 -8.000 2.385 1.00 0.00 O ATOM 0 H GLY A 51 3.192 -9.957 -0.000 1.00 0.00 H new ATOM 0 HA2 GLY A 51 0.968 -9.915 0.365 1.00 0.00 H new ATOM 0 HA3 GLY A 51 1.235 -10.338 2.044 1.00 0.00 H new ATOM 734 N ARG A 52 2.010 -7.279 1.207 1.00 0.00 N ATOM 735 CA ARG A 52 1.795 -5.875 1.534 1.00 0.00 C ATOM 736 C ARG A 52 1.972 -4.996 0.299 1.00 0.00 C ATOM 737 O ARG A 52 2.791 -5.289 -0.572 1.00 0.00 O ATOM 738 CB ARG A 52 2.762 -5.430 2.633 1.00 0.00 C ATOM 739 CG ARG A 52 2.655 -6.252 3.907 1.00 0.00 C ATOM 740 CD ARG A 52 3.846 -6.018 4.822 1.00 0.00 C ATOM 741 NE ARG A 52 3.951 -7.043 5.857 1.00 0.00 N ATOM 742 CZ ARG A 52 4.631 -6.881 6.987 1.00 0.00 C ATOM 743 NH1 ARG A 52 5.263 -5.740 7.225 1.00 0.00 N ATOM 744 NH2 ARG A 52 4.680 -7.861 7.880 1.00 0.00 N ATOM 0 H ARG A 52 2.817 -7.454 0.608 1.00 0.00 H new ATOM 0 HA ARG A 52 0.772 -5.765 1.894 1.00 0.00 H new ATOM 0 HB2 ARG A 52 3.782 -5.493 2.255 1.00 0.00 H new ATOM 0 HB3 ARG A 52 2.573 -4.383 2.869 1.00 0.00 H new ATOM 0 HG2 ARG A 52 1.735 -5.994 4.432 1.00 0.00 H new ATOM 0 HG3 ARG A 52 2.591 -7.310 3.654 1.00 0.00 H new ATOM 0 HD2 ARG A 52 4.761 -6.006 4.230 1.00 0.00 H new ATOM 0 HD3 ARG A 52 3.756 -5.038 5.290 1.00 0.00 H new ATOM 0 HE ARG A 52 3.476 -7.933 5.704 1.00 0.00 H new ATOM 0 HH11 ARG A 52 5.228 -4.985 6.540 1.00 0.00 H new ATOM 0 HH12 ARG A 52 5.785 -5.617 8.093 1.00 0.00 H new ATOM 0 HH21 ARG A 52 4.195 -8.740 7.700 1.00 0.00 H new ATOM 0 HH22 ARG A 52 5.202 -7.735 8.747 1.00 0.00 H new ATOM 758 N HIS A 53 1.199 -3.916 0.231 1.00 0.00 N ATOM 759 CA HIS A 53 1.271 -2.994 -0.897 1.00 0.00 C ATOM 760 C HIS A 53 2.219 -1.837 -0.593 1.00 0.00 C ATOM 761 O HIS A 53 1.930 -0.991 0.253 1.00 0.00 O ATOM 762 CB HIS A 53 -0.120 -2.455 -1.232 1.00 0.00 C ATOM 763 CG HIS A 53 -1.008 -2.305 -0.035 1.00 0.00 C ATOM 764 ND1 HIS A 53 -2.319 -2.730 -0.013 1.00 0.00 N ATOM 765 CD2 HIS A 53 -0.765 -1.773 1.186 1.00 0.00 C ATOM 766 CE1 HIS A 53 -2.845 -2.465 1.170 1.00 0.00 C ATOM 767 NE2 HIS A 53 -1.923 -1.884 1.916 1.00 0.00 N ATOM 0 H HIS A 53 0.516 -3.658 0.943 1.00 0.00 H new ATOM 0 HA HIS A 53 1.657 -3.540 -1.757 1.00 0.00 H new ATOM 0 HB2 HIS A 53 -0.017 -1.487 -1.722 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -0.598 -3.125 -1.947 1.00 0.00 H new ATOM 0 HD2 HIS A 53 0.166 -1.342 1.523 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -3.857 -2.686 1.475 1.00 0.00 H new ATOM 0 HE2 HIS A 53 -2.050 -1.569 2.878 1.00 0.00 H new ATOM 776 N LEU A 54 3.350 -1.808 -1.288 1.00 0.00 N ATOM 777 CA LEU A 54 4.341 -0.755 -1.093 1.00 0.00 C ATOM 778 C LEU A 54 4.476 0.105 -2.345 1.00 0.00 C ATOM 779 O LEU A 54 3.910 -0.211 -3.392 1.00 0.00 O ATOM 780 CB LEU A 54 5.697 -1.365 -0.731 1.00 0.00 C ATOM 781 CG LEU A 54 5.656 -2.635 0.119 1.00 0.00 C ATOM 782 CD1 LEU A 54 7.012 -3.324 0.114 1.00 0.00 C ATOM 783 CD2 LEU A 54 5.225 -2.312 1.542 1.00 0.00 C ATOM 0 H LEU A 54 3.604 -2.501 -1.992 1.00 0.00 H new ATOM 0 HA LEU A 54 4.004 -0.120 -0.274 1.00 0.00 H new ATOM 0 HB2 LEU A 54 6.231 -1.587 -1.655 1.00 0.00 H new ATOM 0 HB3 LEU A 54 6.280 -0.614 -0.198 1.00 0.00 H new ATOM 0 HG LEU A 54 4.923 -3.316 -0.315 1.00 0.00 H new ATOM 0 HD11 LEU A 54 6.964 -4.226 0.724 1.00 0.00 H new ATOM 0 HD12 LEU A 54 7.281 -3.591 -0.908 1.00 0.00 H new ATOM 0 HD13 LEU A 54 7.764 -2.649 0.522 1.00 0.00 H new ATOM 0 HD21 LEU A 54 5.202 -3.228 2.132 1.00 0.00 H new ATOM 0 HD22 LEU A 54 5.933 -1.612 1.986 1.00 0.00 H new ATOM 0 HD23 LEU A 54 4.231 -1.864 1.528 1.00 0.00 H new ATOM 795 N CYS A 55 5.230 1.193 -2.230 1.00 0.00 N ATOM 796 CA CYS A 55 5.441 2.099 -3.353 1.00 0.00 C ATOM 797 C CYS A 55 6.807 1.865 -3.991 1.00 0.00 C ATOM 798 O CYS A 55 7.759 1.470 -3.318 1.00 0.00 O ATOM 799 CB CYS A 55 5.325 3.553 -2.891 1.00 0.00 C ATOM 800 SG CYS A 55 6.662 4.088 -1.776 1.00 0.00 S ATOM 0 H CYS A 55 5.705 1.469 -1.371 1.00 0.00 H new ATOM 0 HA CYS A 55 4.672 1.899 -4.099 1.00 0.00 H new ATOM 0 HB2 CYS A 55 5.316 4.202 -3.767 1.00 0.00 H new ATOM 0 HB3 CYS A 55 4.369 3.687 -2.385 1.00 0.00 H new ATOM 0 HG CYS A 55 6.149 4.590 -0.692 1.00 0.00 H new ATOM 805 N ARG A 56 6.895 2.112 -5.294 1.00 0.00 N ATOM 806 CA ARG A 56 8.144 1.927 -6.024 1.00 0.00 C ATOM 807 C ARG A 56 9.341 2.308 -5.158 1.00 0.00 C ATOM 808 O ARG A 56 10.289 1.540 -4.993 1.00 0.00 O ATOM 809 CB ARG A 56 8.140 2.765 -7.304 1.00 0.00 C ATOM 810 CG ARG A 56 7.793 1.968 -8.552 1.00 0.00 C ATOM 811 CD ARG A 56 8.915 1.015 -8.933 1.00 0.00 C ATOM 812 NE ARG A 56 9.850 1.619 -9.879 1.00 0.00 N ATOM 813 CZ ARG A 56 9.699 1.566 -11.197 1.00 0.00 C ATOM 814 NH1 ARG A 56 8.656 0.938 -11.724 1.00 0.00 N ATOM 815 NH2 ARG A 56 10.592 2.141 -11.992 1.00 0.00 N ATOM 0 H ARG A 56 6.117 2.441 -5.866 1.00 0.00 H new ATOM 0 HA ARG A 56 8.229 0.873 -6.288 1.00 0.00 H new ATOM 0 HB2 ARG A 56 7.425 3.580 -7.193 1.00 0.00 H new ATOM 0 HB3 ARG A 56 9.122 3.219 -7.434 1.00 0.00 H new ATOM 0 HG2 ARG A 56 6.876 1.403 -8.381 1.00 0.00 H new ATOM 0 HG3 ARG A 56 7.597 2.651 -9.379 1.00 0.00 H new ATOM 0 HD2 ARG A 56 9.453 0.712 -8.035 1.00 0.00 H new ATOM 0 HD3 ARG A 56 8.490 0.111 -9.370 1.00 0.00 H new ATOM 0 HE ARG A 56 10.664 2.108 -9.506 1.00 0.00 H new ATOM 0 HH11 ARG A 56 7.967 0.494 -11.116 1.00 0.00 H new ATOM 0 HH12 ARG A 56 8.543 0.899 -12.737 1.00 0.00 H new ATOM 0 HH21 ARG A 56 11.396 2.624 -11.591 1.00 0.00 H new ATOM 0 HH22 ARG A 56 10.475 2.100 -13.004 1.00 0.00 H new ATOM 829 N PRO A 57 9.300 3.524 -4.592 1.00 0.00 N ATOM 830 CA PRO A 57 10.373 4.035 -3.734 1.00 0.00 C ATOM 831 C PRO A 57 10.798 3.024 -2.675 1.00 0.00 C ATOM 832 O PRO A 57 11.957 2.610 -2.627 1.00 0.00 O ATOM 833 CB PRO A 57 9.746 5.267 -3.077 1.00 0.00 C ATOM 834 CG PRO A 57 8.697 5.715 -4.036 1.00 0.00 C ATOM 835 CD PRO A 57 8.201 4.493 -4.746 1.00 0.00 C ATOM 0 HA PRO A 57 11.279 4.252 -4.300 1.00 0.00 H new ATOM 0 HB2 PRO A 57 9.316 5.022 -2.106 1.00 0.00 H new ATOM 0 HB3 PRO A 57 10.488 6.047 -2.909 1.00 0.00 H new ATOM 0 HG2 PRO A 57 7.882 6.213 -3.511 1.00 0.00 H new ATOM 0 HG3 PRO A 57 9.105 6.434 -4.746 1.00 0.00 H new ATOM 0 HD2 PRO A 57 7.276 4.122 -4.304 1.00 0.00 H new ATOM 0 HD3 PRO A 57 7.993 4.698 -5.796 1.00 0.00 H new ATOM 843 N CYS A 58 9.854 2.631 -1.826 1.00 0.00 N ATOM 844 CA CYS A 58 10.131 1.669 -0.766 1.00 0.00 C ATOM 845 C CYS A 58 10.524 0.315 -1.350 1.00 0.00 C ATOM 846 O CYS A 58 11.676 -0.109 -1.243 1.00 0.00 O ATOM 847 CB CYS A 58 8.908 1.510 0.139 1.00 0.00 C ATOM 848 SG CYS A 58 8.447 3.026 1.039 1.00 0.00 S ATOM 0 H CYS A 58 8.890 2.964 -1.852 1.00 0.00 H new ATOM 0 HA CYS A 58 10.966 2.047 -0.175 1.00 0.00 H new ATOM 0 HB2 CYS A 58 8.061 1.188 -0.466 1.00 0.00 H new ATOM 0 HB3 CYS A 58 9.104 0.717 0.861 1.00 0.00 H new ATOM 0 HG CYS A 58 7.692 3.766 0.283 1.00 0.00 H new ATOM 853 N HIS A 59 9.560 -0.360 -1.968 1.00 0.00 N ATOM 854 CA HIS A 59 9.805 -1.666 -2.570 1.00 0.00 C ATOM 855 C HIS A 59 11.208 -1.735 -3.164 1.00 0.00 C ATOM 856 O HIS A 59 11.908 -2.735 -3.011 1.00 0.00 O ATOM 857 CB HIS A 59 8.765 -1.955 -3.652 1.00 0.00 C ATOM 858 CG HIS A 59 8.928 -3.298 -4.296 1.00 0.00 C ATOM 859 ND1 HIS A 59 9.273 -3.637 -5.560 1.00 0.00 N flip ATOM 860 CD2 HIS A 59 8.728 -4.484 -3.623 1.00 0.00 C flip ATOM 861 CE1 HIS A 59 9.276 -5.008 -5.627 1.00 0.00 C flip ATOM 862 NE2 HIS A 59 8.945 -5.496 -4.445 1.00 0.00 N flip ATOM 0 H HIS A 59 8.602 -0.024 -2.065 1.00 0.00 H new ATOM 0 HA HIS A 59 9.723 -2.421 -1.788 1.00 0.00 H new ATOM 0 HB2 HIS A 59 7.769 -1.890 -3.214 1.00 0.00 H new ATOM 0 HB3 HIS A 59 8.827 -1.183 -4.419 1.00 0.00 H new ATOM 0 HD2 HIS A 59 8.439 -4.573 -2.586 1.00 0.00 H new ATOM 0 HE1 HIS A 59 9.511 -5.593 -6.504 1.00 0.00 H new ATOM 0 HE2 HIS A 59 8.870 -6.485 -4.207 1.00 0.00 H new ATOM 871 N ASN A 60 11.612 -0.666 -3.842 1.00 0.00 N ATOM 872 CA ASN A 60 12.931 -0.607 -4.461 1.00 0.00 C ATOM 873 C ASN A 60 14.030 -0.657 -3.404 1.00 0.00 C ATOM 874 O ASN A 60 15.015 -1.381 -3.552 1.00 0.00 O ATOM 875 CB ASN A 60 13.069 0.668 -5.296 1.00 0.00 C ATOM 876 CG ASN A 60 12.379 0.556 -6.641 1.00 0.00 C ATOM 877 OD1 ASN A 60 11.668 1.607 -7.031 1.00 0.00 O flip ATOM 878 ND2 ASN A 60 12.484 -0.464 -7.322 1.00 0.00 N flip ATOM 0 H ASN A 60 11.045 0.171 -3.977 1.00 0.00 H new ATOM 0 HA ASN A 60 13.038 -1.474 -5.113 1.00 0.00 H new ATOM 0 HB2 ASN A 60 12.648 1.508 -4.744 1.00 0.00 H new ATOM 0 HB3 ASN A 60 14.126 0.885 -5.450 1.00 0.00 H new ATOM 0 HD21 ASN A 60 13.041 -1.248 -6.983 1.00 0.00 H new ATOM 0 HD22 ASN A 60 12.014 -0.525 -8.225 1.00 0.00 H new ATOM 885 N ARG A 61 13.854 0.116 -2.337 1.00 0.00 N ATOM 886 CA ARG A 61 14.831 0.160 -1.256 1.00 0.00 C ATOM 887 C ARG A 61 15.012 -1.220 -0.631 1.00 0.00 C ATOM 888 O ARG A 61 16.136 -1.661 -0.393 1.00 0.00 O ATOM 889 CB ARG A 61 14.394 1.162 -0.186 1.00 0.00 C ATOM 890 CG ARG A 61 14.463 2.610 -0.644 1.00 0.00 C ATOM 891 CD ARG A 61 13.559 3.502 0.192 1.00 0.00 C ATOM 892 NE ARG A 61 13.110 4.677 -0.551 1.00 0.00 N ATOM 893 CZ ARG A 61 13.815 5.799 -0.648 1.00 0.00 C ATOM 894 NH1 ARG A 61 14.996 5.897 -0.052 1.00 0.00 N ATOM 895 NH2 ARG A 61 13.340 6.825 -1.342 1.00 0.00 N ATOM 0 H ARG A 61 13.044 0.720 -2.198 1.00 0.00 H new ATOM 0 HA ARG A 61 15.785 0.479 -1.675 1.00 0.00 H new ATOM 0 HB2 ARG A 61 13.372 0.934 0.118 1.00 0.00 H new ATOM 0 HB3 ARG A 61 15.024 1.038 0.695 1.00 0.00 H new ATOM 0 HG2 ARG A 61 15.491 2.966 -0.576 1.00 0.00 H new ATOM 0 HG3 ARG A 61 14.172 2.675 -1.692 1.00 0.00 H new ATOM 0 HD2 ARG A 61 12.692 2.930 0.524 1.00 0.00 H new ATOM 0 HD3 ARG A 61 14.092 3.821 1.087 1.00 0.00 H new ATOM 0 HE ARG A 61 12.206 4.634 -1.021 1.00 0.00 H new ATOM 0 HH11 ARG A 61 15.365 5.110 0.482 1.00 0.00 H new ATOM 0 HH12 ARG A 61 15.536 6.759 -0.128 1.00 0.00 H new ATOM 0 HH21 ARG A 61 12.432 6.753 -1.802 1.00 0.00 H new ATOM 0 HH22 ARG A 61 13.882 7.686 -1.416 1.00 0.00 H new