USER MOD reduce.3.24.130724 H: found=0, std=0, add=567, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 564 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 23 GLN : amide:sc= -1.47! C(o=-7.6!,f=-10!) USER MOD Set 1.2: A 33 HIS : no HD1:sc= -6.13! C(o=-7.6!,f=-6!) USER MOD Set 2.1: A 3 LYS NZ :NH3+ -172:sc= 1.03 (180deg=0.931) USER MOD Set 2.2: A 8 ASN : amide:sc= -0.0164 K(o=1,f=-1.4!) USER MOD Single : A 1 CYS N :NH3+ -155:sc= 0.103 (180deg=-0.0486) USER MOD Single : A 1 CYS SG : rot 180:sc= 0.0413 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.0232 USER MOD Single : A 9 TYR OH : rot -29:sc= 0.216 USER MOD Single : A 12 ASN : amide:sc= -3.94! C(o=-3.9!,f=-11!) USER MOD Single : A 16 THR OG1 : rot -71:sc= 0.0733 USER MOD Single : A 18 SER OG : rot 134:sc= 1.04 USER MOD Single : A 20 HIS : no HD1:sc= -0.992 K(o=-0.99,f=-3.1!) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 HIS : no HD1:sc= 0 X(o=0,f=-0.038) USER MOD Single : A 26 SER OG : rot 180:sc= 0.0741 USER MOD Single : A 28 GLN : amide:sc= 0.631 K(o=0.63,f=-0.57) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 HIS : no HE2:sc= 0.256 K(o=0.26,f=-1.2) USER MOD Single : A 32 THR OG1 : rot 55:sc= 0.132 USER MOD Single : A 34 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 THR OG1 : rot 180:sc= -0.0169 USER MOD Single : A 40 ASN : amide:sc= 1.09 K(o=1.1,f=-0.64) USER MOD Single : A 43 SER OG : rot 180:sc= 0.0124 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 ASN : amide:sc= -1.46 K(o=-1.5,f=-0.49) USER MOD Single : A 49 ASN : amide:sc= -0.841 K(o=-0.84,f=-5.9!) USER MOD Single : A 50 TYR OH : rot 180:sc= -0.0126 USER MOD Single : A 53 ASN : amide:sc= 2.05 K(o=2.1,f=-14!) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 HIS : no HD1:sc= -1.81 X(o=-1.8,f=-2.2) USER MOD Single : A 65 THR OG1 : rot 105:sc= -0.748 USER MOD Single : A 66 THR OG1 : rot 149:sc= -3.07! USER MOD Single : A 67 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 68 SER OG : rot -35:sc= 0.0958 USER MOD Single : A 69 GLN : amide:sc= -0.172 X(o=-0.17,f=0) USER MOD Single : A 74 TYR OH : rot 180:sc= -0.154 USER MOD Single : A 76 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 55 N CYS A 1 10.769 26.429 -21.086 1.00 0.00 N ATOM 56 CA CYS A 1 11.497 26.477 -19.830 1.00 0.00 C ATOM 57 C CYS A 1 10.642 25.902 -18.716 1.00 0.00 C ATOM 58 O CYS A 1 9.421 25.821 -18.839 1.00 0.00 O ATOM 59 CB CYS A 1 11.896 27.916 -19.495 1.00 0.00 C ATOM 60 SG CYS A 1 10.487 29.051 -19.273 1.00 0.00 S ATOM 0 H1 CYS A 1 11.443 26.409 -21.878 1.00 0.00 H new ATOM 0 H2 CYS A 1 10.179 25.573 -21.113 1.00 0.00 H new ATOM 0 H3 CYS A 1 10.163 27.270 -21.168 1.00 0.00 H new ATOM 0 HA CYS A 1 12.404 25.881 -19.930 1.00 0.00 H new ATOM 0 HB2 CYS A 1 12.492 27.913 -18.583 1.00 0.00 H new ATOM 0 HB3 CYS A 1 12.534 28.299 -20.291 1.00 0.00 H new ATOM 0 HG CYS A 1 10.928 30.241 -18.991 1.00 0.00 H new ATOM 65 N LEU A 2 11.278 25.471 -17.645 1.00 0.00 N ATOM 66 CA LEU A 2 10.550 24.955 -16.506 1.00 0.00 C ATOM 67 C LEU A 2 10.025 26.089 -15.634 1.00 0.00 C ATOM 68 O LEU A 2 10.575 27.186 -15.627 1.00 0.00 O ATOM 69 CB LEU A 2 11.442 24.038 -15.682 1.00 0.00 C ATOM 70 CG LEU A 2 10.745 23.341 -14.526 1.00 0.00 C ATOM 71 CD1 LEU A 2 9.534 22.581 -15.037 1.00 0.00 C ATOM 72 CD2 LEU A 2 11.707 22.412 -13.808 1.00 0.00 C ATOM 0 H LEU A 2 12.293 25.468 -17.541 1.00 0.00 H new ATOM 0 HA LEU A 2 9.699 24.386 -16.879 1.00 0.00 H new ATOM 0 HB2 LEU A 2 11.868 23.281 -16.341 1.00 0.00 H new ATOM 0 HB3 LEU A 2 12.274 24.622 -15.288 1.00 0.00 H new ATOM 0 HG LEU A 2 10.407 24.090 -13.810 1.00 0.00 H new ATOM 0 HD11 LEU A 2 9.038 22.083 -14.203 1.00 0.00 H new ATOM 0 HD12 LEU A 2 8.840 23.277 -15.509 1.00 0.00 H new ATOM 0 HD13 LEU A 2 9.853 21.836 -15.766 1.00 0.00 H new ATOM 0 HD21 LEU A 2 11.191 21.921 -12.983 1.00 0.00 H new ATOM 0 HD22 LEU A 2 12.075 21.659 -14.505 1.00 0.00 H new ATOM 0 HD23 LEU A 2 12.547 22.988 -13.419 1.00 0.00 H new ATOM 84 N LYS A 3 8.954 25.800 -14.909 1.00 0.00 N ATOM 85 CA LYS A 3 8.350 26.745 -13.987 1.00 0.00 C ATOM 86 C LYS A 3 8.579 26.268 -12.552 1.00 0.00 C ATOM 87 O LYS A 3 7.640 26.144 -11.761 1.00 0.00 O ATOM 88 CB LYS A 3 6.849 26.862 -14.280 1.00 0.00 C ATOM 89 CG LYS A 3 6.143 25.516 -14.247 1.00 0.00 C ATOM 90 CD LYS A 3 4.640 25.624 -14.429 1.00 0.00 C ATOM 91 CE LYS A 3 4.008 26.523 -13.379 1.00 0.00 C ATOM 92 NZ LYS A 3 2.526 26.438 -13.401 1.00 0.00 N1+ ATOM 0 H LYS A 3 8.479 24.898 -14.946 1.00 0.00 H new ATOM 0 HA LYS A 3 8.807 27.727 -14.111 1.00 0.00 H new ATOM 0 HB2 LYS A 3 6.390 27.527 -13.549 1.00 0.00 H new ATOM 0 HB3 LYS A 3 6.708 27.319 -15.259 1.00 0.00 H new ATOM 0 HG2 LYS A 3 6.552 24.879 -15.031 1.00 0.00 H new ATOM 0 HG3 LYS A 3 6.353 25.026 -13.296 1.00 0.00 H new ATOM 0 HD2 LYS A 3 4.421 26.016 -15.422 1.00 0.00 H new ATOM 0 HD3 LYS A 3 4.195 24.631 -14.373 1.00 0.00 H new ATOM 0 HE2 LYS A 3 4.374 26.241 -12.392 1.00 0.00 H new ATOM 0 HE3 LYS A 3 4.316 27.555 -13.551 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 2.127 27.161 -12.769 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 2.183 26.599 -14.370 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 2.228 25.495 -13.080 1.00 0.00 H new ATOM 106 N GLY A 4 9.829 25.965 -12.237 1.00 0.00 N ATOM 107 CA GLY A 4 10.170 25.482 -10.912 1.00 0.00 C ATOM 108 C GLY A 4 9.733 24.045 -10.694 1.00 0.00 C ATOM 109 O GLY A 4 10.513 23.114 -10.891 1.00 0.00 O ATOM 0 H GLY A 4 10.618 26.045 -12.878 1.00 0.00 H new ATOM 0 HA2 GLY A 4 11.247 25.558 -10.766 1.00 0.00 H new ATOM 0 HA3 GLY A 4 9.701 26.120 -10.163 1.00 0.00 H new ATOM 113 N THR A 5 8.482 23.863 -10.299 1.00 0.00 N ATOM 114 CA THR A 5 7.937 22.535 -10.080 1.00 0.00 C ATOM 115 C THR A 5 7.357 21.970 -11.374 1.00 0.00 C ATOM 116 O THR A 5 7.300 20.757 -11.548 1.00 0.00 O ATOM 117 CB THR A 5 6.857 22.560 -8.988 1.00 0.00 C ATOM 118 OG1 THR A 5 5.972 23.671 -9.197 1.00 0.00 O ATOM 119 CG2 THR A 5 7.487 22.657 -7.610 1.00 0.00 C ATOM 0 H THR A 5 7.824 24.623 -10.123 1.00 0.00 H new ATOM 0 HA THR A 5 8.751 21.890 -9.749 1.00 0.00 H new ATOM 0 HB THR A 5 6.290 21.631 -9.046 1.00 0.00 H new ATOM 0 HG1 THR A 5 5.286 23.679 -8.498 1.00 0.00 H new ATOM 0 HG21 THR A 5 6.704 22.673 -6.852 1.00 0.00 H new ATOM 0 HG22 THR A 5 8.134 21.796 -7.444 1.00 0.00 H new ATOM 0 HG23 THR A 5 8.076 23.572 -7.543 1.00 0.00 H new ATOM 127 N GLY A 6 6.933 22.866 -12.264 1.00 0.00 N ATOM 128 CA GLY A 6 6.513 22.487 -13.607 1.00 0.00 C ATOM 129 C GLY A 6 5.455 21.410 -13.666 1.00 0.00 C ATOM 130 O GLY A 6 5.759 20.248 -13.924 1.00 0.00 O ATOM 0 H GLY A 6 6.872 23.866 -12.074 1.00 0.00 H new ATOM 0 HA2 GLY A 6 6.136 23.374 -14.117 1.00 0.00 H new ATOM 0 HA3 GLY A 6 7.387 22.147 -14.162 1.00 0.00 H new ATOM 134 N GLU A 7 4.207 21.802 -13.474 1.00 0.00 N ATOM 135 CA GLU A 7 3.104 20.872 -13.629 1.00 0.00 C ATOM 136 C GLU A 7 2.607 20.968 -15.055 1.00 0.00 C ATOM 137 O GLU A 7 2.712 20.031 -15.843 1.00 0.00 O ATOM 138 CB GLU A 7 1.962 21.185 -12.662 1.00 0.00 C ATOM 139 CG GLU A 7 2.419 21.838 -11.377 1.00 0.00 C ATOM 140 CD GLU A 7 2.378 23.349 -11.468 1.00 0.00 C ATOM 141 OE1 GLU A 7 2.887 23.899 -12.467 1.00 0.00 O ATOM 142 OE2 GLU A 7 1.832 23.992 -10.549 1.00 0.00 O1- ATOM 0 H GLU A 7 3.935 22.750 -13.213 1.00 0.00 H new ATOM 0 HA GLU A 7 3.453 19.864 -13.404 1.00 0.00 H new ATOM 0 HB2 GLU A 7 1.246 21.840 -13.158 1.00 0.00 H new ATOM 0 HB3 GLU A 7 1.436 20.261 -12.423 1.00 0.00 H new ATOM 0 HG2 GLU A 7 1.785 21.506 -10.555 1.00 0.00 H new ATOM 0 HG3 GLU A 7 3.434 21.515 -11.146 1.00 0.00 H new ATOM 149 N ASN A 8 2.101 22.141 -15.388 1.00 0.00 N ATOM 150 CA ASN A 8 1.632 22.422 -16.720 1.00 0.00 C ATOM 151 C ASN A 8 2.452 23.533 -17.364 1.00 0.00 C ATOM 152 O ASN A 8 1.905 24.369 -18.079 1.00 0.00 O ATOM 153 CB ASN A 8 0.148 22.797 -16.692 1.00 0.00 C ATOM 154 CG ASN A 8 -0.200 23.808 -15.610 1.00 0.00 C ATOM 155 OD1 ASN A 8 0.618 24.650 -15.230 1.00 0.00 O ATOM 156 ND2 ASN A 8 -1.424 23.737 -15.111 1.00 0.00 N ATOM 0 H ASN A 8 2.006 22.922 -14.738 1.00 0.00 H new ATOM 0 HA ASN A 8 1.754 21.522 -17.322 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -0.135 23.204 -17.663 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -0.444 21.895 -16.540 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -1.718 24.392 -14.387 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -2.073 23.027 -15.450 1.00 0.00 H new ATOM 163 N TYR A 9 3.762 23.547 -17.084 1.00 0.00 N ATOM 164 CA TYR A 9 4.693 24.466 -17.746 1.00 0.00 C ATOM 165 C TYR A 9 4.389 24.590 -19.251 1.00 0.00 C ATOM 166 O TYR A 9 3.852 25.605 -19.693 1.00 0.00 O ATOM 167 CB TYR A 9 6.155 24.032 -17.496 1.00 0.00 C ATOM 168 CG TYR A 9 6.517 22.631 -17.968 1.00 0.00 C ATOM 169 CD1 TYR A 9 5.778 21.516 -17.582 1.00 0.00 C ATOM 170 CD2 TYR A 9 7.608 22.429 -18.804 1.00 0.00 C ATOM 171 CE1 TYR A 9 6.110 20.248 -18.019 1.00 0.00 C ATOM 172 CE2 TYR A 9 7.944 21.164 -19.247 1.00 0.00 C ATOM 173 CZ TYR A 9 7.196 20.078 -18.852 1.00 0.00 C ATOM 174 OH TYR A 9 7.521 18.823 -19.308 1.00 0.00 O ATOM 0 H TYR A 9 4.201 22.929 -16.401 1.00 0.00 H new ATOM 0 HA TYR A 9 4.557 25.456 -17.311 1.00 0.00 H new ATOM 0 HB2 TYR A 9 6.816 24.744 -17.990 1.00 0.00 H new ATOM 0 HB3 TYR A 9 6.357 24.099 -16.427 1.00 0.00 H new ATOM 0 HD1 TYR A 9 4.928 21.645 -16.928 1.00 0.00 H new ATOM 0 HD2 TYR A 9 8.204 23.275 -19.113 1.00 0.00 H new ATOM 0 HE1 TYR A 9 5.523 19.396 -17.710 1.00 0.00 H new ATOM 0 HE2 TYR A 9 8.792 21.028 -19.902 1.00 0.00 H new ATOM 0 HH TYR A 9 7.246 18.154 -18.647 1.00 0.00 H new ATOM 184 N ARG A 10 4.754 23.582 -20.034 1.00 0.00 N ATOM 185 CA ARG A 10 4.288 23.476 -21.406 1.00 0.00 C ATOM 186 C ARG A 10 3.705 22.092 -21.640 1.00 0.00 C ATOM 187 O ARG A 10 2.509 21.938 -21.871 1.00 0.00 O ATOM 188 CB ARG A 10 5.423 23.719 -22.404 1.00 0.00 C ATOM 189 CG ARG A 10 6.110 25.057 -22.257 1.00 0.00 C ATOM 190 CD ARG A 10 7.198 24.995 -21.212 1.00 0.00 C ATOM 191 NE ARG A 10 7.198 26.167 -20.328 1.00 0.00 N ATOM 192 CZ ARG A 10 7.323 27.443 -20.730 1.00 0.00 C ATOM 193 NH1 ARG A 10 7.476 27.757 -22.014 1.00 0.00 N1+ ATOM 194 NH2 ARG A 10 7.305 28.416 -19.832 1.00 0.00 N ATOM 0 H ARG A 10 5.372 22.826 -19.739 1.00 0.00 H new ATOM 0 HA ARG A 10 3.525 24.239 -21.562 1.00 0.00 H new ATOM 0 HB2 ARG A 10 6.165 22.929 -22.290 1.00 0.00 H new ATOM 0 HB3 ARG A 10 5.024 23.639 -23.415 1.00 0.00 H new ATOM 0 HG2 ARG A 10 6.537 25.358 -23.214 1.00 0.00 H new ATOM 0 HG3 ARG A 10 5.379 25.817 -21.981 1.00 0.00 H new ATOM 0 HD2 ARG A 10 7.071 24.093 -20.613 1.00 0.00 H new ATOM 0 HD3 ARG A 10 8.167 24.916 -21.705 1.00 0.00 H new ATOM 0 HE ARG A 10 7.095 25.999 -19.327 1.00 0.00 H new ATOM 0 HH11 ARG A 10 7.501 27.021 -22.720 1.00 0.00 H new ATOM 0 HH12 ARG A 10 7.569 28.734 -22.293 1.00 0.00 H new ATOM 0 HH21 ARG A 10 7.197 28.195 -18.842 1.00 0.00 H new ATOM 0 HH22 ARG A 10 7.399 29.387 -20.130 1.00 0.00 H new ATOM 208 N GLY A 11 4.563 21.084 -21.540 1.00 0.00 N ATOM 209 CA GLY A 11 4.155 19.726 -21.824 1.00 0.00 C ATOM 210 C GLY A 11 4.878 19.194 -23.039 1.00 0.00 C ATOM 211 O GLY A 11 4.256 18.802 -24.023 1.00 0.00 O ATOM 0 H GLY A 11 5.540 21.187 -21.265 1.00 0.00 H new ATOM 0 HA2 GLY A 11 4.364 19.091 -20.963 1.00 0.00 H new ATOM 0 HA3 GLY A 11 3.078 19.692 -21.991 1.00 0.00 H new ATOM 215 N ASN A 12 6.200 19.193 -22.964 1.00 0.00 N ATOM 216 CA ASN A 12 7.041 18.850 -24.108 1.00 0.00 C ATOM 217 C ASN A 12 7.808 17.550 -23.880 1.00 0.00 C ATOM 218 O ASN A 12 7.580 16.555 -24.572 1.00 0.00 O ATOM 219 CB ASN A 12 8.023 19.992 -24.404 1.00 0.00 C ATOM 220 CG ASN A 12 8.507 20.692 -23.142 1.00 0.00 C ATOM 221 OD1 ASN A 12 9.368 20.192 -22.424 1.00 0.00 O ATOM 222 ND2 ASN A 12 7.981 21.877 -22.877 1.00 0.00 N ATOM 0 H ASN A 12 6.720 19.427 -22.118 1.00 0.00 H new ATOM 0 HA ASN A 12 6.384 18.703 -24.965 1.00 0.00 H new ATOM 0 HB2 ASN A 12 8.881 19.596 -24.947 1.00 0.00 H new ATOM 0 HB3 ASN A 12 7.541 20.720 -25.056 1.00 0.00 H new ATOM 0 HD21 ASN A 12 8.290 22.400 -22.058 1.00 0.00 H new ATOM 0 HD22 ASN A 12 7.267 22.267 -23.492 1.00 0.00 H new ATOM 229 N VAL A 13 8.723 17.569 -22.922 1.00 0.00 N ATOM 230 CA VAL A 13 9.552 16.414 -22.623 1.00 0.00 C ATOM 231 C VAL A 13 8.717 15.238 -22.121 1.00 0.00 C ATOM 232 O VAL A 13 7.917 15.380 -21.196 1.00 0.00 O ATOM 233 CB VAL A 13 10.621 16.777 -21.581 1.00 0.00 C ATOM 234 CG1 VAL A 13 11.437 15.559 -21.185 1.00 0.00 C ATOM 235 CG2 VAL A 13 11.522 17.878 -22.115 1.00 0.00 C ATOM 0 H VAL A 13 8.910 18.381 -22.334 1.00 0.00 H new ATOM 0 HA VAL A 13 10.040 16.112 -23.550 1.00 0.00 H new ATOM 0 HB VAL A 13 10.116 17.142 -20.687 1.00 0.00 H new ATOM 0 HG11 VAL A 13 12.185 15.847 -20.447 1.00 0.00 H new ATOM 0 HG12 VAL A 13 10.778 14.803 -20.758 1.00 0.00 H new ATOM 0 HG13 VAL A 13 11.934 15.152 -22.066 1.00 0.00 H new ATOM 0 HG21 VAL A 13 12.275 18.126 -21.367 1.00 0.00 H new ATOM 0 HG22 VAL A 13 12.014 17.536 -23.026 1.00 0.00 H new ATOM 0 HG23 VAL A 13 10.924 18.762 -22.335 1.00 0.00 H new ATOM 245 N ALA A 14 8.904 14.085 -22.755 1.00 0.00 N ATOM 246 CA ALA A 14 8.203 12.865 -22.377 1.00 0.00 C ATOM 247 C ALA A 14 9.206 11.763 -22.039 1.00 0.00 C ATOM 248 O ALA A 14 8.930 10.567 -22.190 1.00 0.00 O ATOM 249 CB ALA A 14 7.278 12.429 -23.502 1.00 0.00 C ATOM 0 H ALA A 14 9.543 13.971 -23.542 1.00 0.00 H new ATOM 0 HA ALA A 14 7.600 13.059 -21.490 1.00 0.00 H new ATOM 0 HB1 ALA A 14 6.757 11.516 -23.212 1.00 0.00 H new ATOM 0 HB2 ALA A 14 6.549 13.215 -23.699 1.00 0.00 H new ATOM 0 HB3 ALA A 14 7.863 12.242 -24.402 1.00 0.00 H new ATOM 255 N VAL A 15 10.380 12.184 -21.593 1.00 0.00 N ATOM 256 CA VAL A 15 11.445 11.272 -21.200 1.00 0.00 C ATOM 257 C VAL A 15 12.112 11.812 -19.946 1.00 0.00 C ATOM 258 O VAL A 15 12.309 13.019 -19.816 1.00 0.00 O ATOM 259 CB VAL A 15 12.504 11.105 -22.318 1.00 0.00 C ATOM 260 CG1 VAL A 15 13.605 10.145 -21.886 1.00 0.00 C ATOM 261 CG2 VAL A 15 11.865 10.618 -23.609 1.00 0.00 C ATOM 0 H VAL A 15 10.622 13.170 -21.493 1.00 0.00 H new ATOM 0 HA VAL A 15 11.006 10.292 -21.013 1.00 0.00 H new ATOM 0 HB VAL A 15 12.947 12.084 -22.500 1.00 0.00 H new ATOM 0 HG11 VAL A 15 14.336 10.045 -22.688 1.00 0.00 H new ATOM 0 HG12 VAL A 15 14.096 10.533 -20.994 1.00 0.00 H new ATOM 0 HG13 VAL A 15 13.171 9.169 -21.666 1.00 0.00 H new ATOM 0 HG21 VAL A 15 12.632 10.510 -24.376 1.00 0.00 H new ATOM 0 HG22 VAL A 15 11.385 9.654 -23.437 1.00 0.00 H new ATOM 0 HG23 VAL A 15 11.119 11.340 -23.941 1.00 0.00 H new ATOM 271 N THR A 16 12.447 10.922 -19.028 1.00 0.00 N ATOM 272 CA THR A 16 13.035 11.313 -17.756 1.00 0.00 C ATOM 273 C THR A 16 14.369 12.041 -17.945 1.00 0.00 C ATOM 274 O THR A 16 14.873 12.148 -19.064 1.00 0.00 O ATOM 275 CB THR A 16 13.257 10.080 -16.859 1.00 0.00 C ATOM 276 OG1 THR A 16 14.215 9.199 -17.462 1.00 0.00 O ATOM 277 CG2 THR A 16 11.953 9.326 -16.642 1.00 0.00 C ATOM 0 H THR A 16 12.321 9.916 -19.140 1.00 0.00 H new ATOM 0 HA THR A 16 12.332 11.996 -17.278 1.00 0.00 H new ATOM 0 HB THR A 16 13.630 10.427 -15.895 1.00 0.00 H new ATOM 0 HG1 THR A 16 13.813 8.763 -18.242 1.00 0.00 H new ATOM 0 HG21 THR A 16 12.135 8.460 -16.006 1.00 0.00 H new ATOM 0 HG22 THR A 16 11.228 9.983 -16.161 1.00 0.00 H new ATOM 0 HG23 THR A 16 11.560 8.994 -17.603 1.00 0.00 H new ATOM 285 N VAL A 17 14.944 12.537 -16.859 1.00 0.00 N ATOM 286 CA VAL A 17 16.261 13.148 -16.924 1.00 0.00 C ATOM 287 C VAL A 17 17.297 12.096 -17.332 1.00 0.00 C ATOM 288 O VAL A 17 18.286 12.395 -18.005 1.00 0.00 O ATOM 289 CB VAL A 17 16.641 13.821 -15.582 1.00 0.00 C ATOM 290 CG1 VAL A 17 16.652 12.821 -14.434 1.00 0.00 C ATOM 291 CG2 VAL A 17 17.978 14.533 -15.698 1.00 0.00 C ATOM 0 H VAL A 17 14.523 12.528 -15.930 1.00 0.00 H new ATOM 0 HA VAL A 17 16.243 13.935 -17.678 1.00 0.00 H new ATOM 0 HB VAL A 17 15.876 14.564 -15.357 1.00 0.00 H new ATOM 0 HG11 VAL A 17 16.923 13.331 -13.510 1.00 0.00 H new ATOM 0 HG12 VAL A 17 15.662 12.379 -14.327 1.00 0.00 H new ATOM 0 HG13 VAL A 17 17.379 12.036 -14.642 1.00 0.00 H new ATOM 0 HG21 VAL A 17 18.226 14.999 -14.744 1.00 0.00 H new ATOM 0 HG22 VAL A 17 18.752 13.813 -15.962 1.00 0.00 H new ATOM 0 HG23 VAL A 17 17.916 15.299 -16.471 1.00 0.00 H new ATOM 301 N SER A 18 17.030 10.855 -16.950 1.00 0.00 N ATOM 302 CA SER A 18 17.826 9.724 -17.391 1.00 0.00 C ATOM 303 C SER A 18 17.238 9.178 -18.695 1.00 0.00 C ATOM 304 O SER A 18 16.259 9.717 -19.212 1.00 0.00 O ATOM 305 CB SER A 18 17.817 8.641 -16.311 1.00 0.00 C ATOM 306 OG SER A 18 18.078 9.189 -15.029 1.00 0.00 O ATOM 0 H SER A 18 16.260 10.607 -16.329 1.00 0.00 H new ATOM 0 HA SER A 18 18.855 10.037 -17.565 1.00 0.00 H new ATOM 0 HB2 SER A 18 16.849 8.139 -16.304 1.00 0.00 H new ATOM 0 HB3 SER A 18 18.566 7.885 -16.545 1.00 0.00 H new ATOM 0 HG SER A 18 17.440 8.823 -14.381 1.00 0.00 H new ATOM 312 N GLY A 19 17.813 8.107 -19.220 1.00 0.00 N ATOM 313 CA GLY A 19 17.342 7.556 -20.481 1.00 0.00 C ATOM 314 C GLY A 19 16.134 6.646 -20.324 1.00 0.00 C ATOM 315 O GLY A 19 15.951 5.713 -21.109 1.00 0.00 O ATOM 0 H GLY A 19 18.596 7.607 -18.799 1.00 0.00 H new ATOM 0 HA2 GLY A 19 17.087 8.374 -21.155 1.00 0.00 H new ATOM 0 HA3 GLY A 19 18.151 6.997 -20.950 1.00 0.00 H new ATOM 319 N HIS A 20 15.312 6.906 -19.310 1.00 0.00 N ATOM 320 CA HIS A 20 14.111 6.112 -19.073 1.00 0.00 C ATOM 321 C HIS A 20 12.910 6.740 -19.772 1.00 0.00 C ATOM 322 O HIS A 20 12.643 7.931 -19.617 1.00 0.00 O ATOM 323 CB HIS A 20 13.826 5.967 -17.570 1.00 0.00 C ATOM 324 CG HIS A 20 14.947 5.336 -16.800 1.00 0.00 C ATOM 325 ND1 HIS A 20 15.723 6.018 -15.887 1.00 0.00 N ATOM 326 CD2 HIS A 20 15.424 4.073 -16.822 1.00 0.00 C ATOM 327 CE1 HIS A 20 16.635 5.201 -15.394 1.00 0.00 C ATOM 328 NE2 HIS A 20 16.480 4.012 -15.944 1.00 0.00 N ATOM 0 H HIS A 20 15.457 7.661 -18.640 1.00 0.00 H new ATOM 0 HA HIS A 20 14.284 5.118 -19.485 1.00 0.00 H new ATOM 0 HB2 HIS A 20 13.620 6.952 -17.152 1.00 0.00 H new ATOM 0 HB3 HIS A 20 12.924 5.369 -17.437 1.00 0.00 H new ATOM 0 HD2 HIS A 20 15.045 3.258 -17.421 1.00 0.00 H new ATOM 0 HE1 HIS A 20 17.384 5.463 -14.661 1.00 0.00 H new ATOM 0 HE2 HIS A 20 17.048 3.187 -15.751 1.00 0.00 H new ATOM 337 N THR A 21 12.206 5.937 -20.551 1.00 0.00 N ATOM 338 CA THR A 21 10.997 6.372 -21.235 1.00 0.00 C ATOM 339 C THR A 21 9.876 6.667 -20.243 1.00 0.00 C ATOM 340 O THR A 21 9.548 5.826 -19.401 1.00 0.00 O ATOM 341 CB THR A 21 10.527 5.279 -22.217 1.00 0.00 C ATOM 342 OG1 THR A 21 11.501 5.092 -23.253 1.00 0.00 O ATOM 343 CG2 THR A 21 9.167 5.606 -22.822 1.00 0.00 C ATOM 0 H THR A 21 12.455 4.964 -20.728 1.00 0.00 H new ATOM 0 HA THR A 21 11.232 7.287 -21.779 1.00 0.00 H new ATOM 0 HB THR A 21 10.420 4.353 -21.653 1.00 0.00 H new ATOM 0 HG1 THR A 21 11.193 4.395 -23.869 1.00 0.00 H new ATOM 0 HG21 THR A 21 8.873 4.811 -23.507 1.00 0.00 H new ATOM 0 HG22 THR A 21 8.426 5.692 -22.027 1.00 0.00 H new ATOM 0 HG23 THR A 21 9.228 6.549 -23.365 1.00 0.00 H new ATOM 351 N CYS A 22 9.311 7.870 -20.316 1.00 0.00 N ATOM 352 CA CYS A 22 8.150 8.199 -19.507 1.00 0.00 C ATOM 353 C CYS A 22 6.936 7.394 -19.956 1.00 0.00 C ATOM 354 O CYS A 22 6.448 7.547 -21.076 1.00 0.00 O ATOM 355 CB CYS A 22 7.831 9.691 -19.553 1.00 0.00 C ATOM 356 SG CYS A 22 8.964 10.731 -18.580 1.00 0.00 S ATOM 0 H CYS A 22 9.637 8.623 -20.922 1.00 0.00 H new ATOM 0 HA CYS A 22 8.391 7.938 -18.476 1.00 0.00 H new ATOM 0 HB2 CYS A 22 7.853 10.023 -20.591 1.00 0.00 H new ATOM 0 HB3 CYS A 22 6.815 9.844 -19.191 1.00 0.00 H new ATOM 361 N GLN A 23 6.488 6.512 -19.087 1.00 0.00 N ATOM 362 CA GLN A 23 5.243 5.787 -19.270 1.00 0.00 C ATOM 363 C GLN A 23 4.054 6.749 -19.201 1.00 0.00 C ATOM 364 O GLN A 23 4.074 7.722 -18.443 1.00 0.00 O ATOM 365 CB GLN A 23 5.133 4.729 -18.175 1.00 0.00 C ATOM 366 CG GLN A 23 3.773 4.083 -18.073 1.00 0.00 C ATOM 367 CD GLN A 23 3.332 3.949 -16.641 1.00 0.00 C ATOM 368 OE1 GLN A 23 3.618 2.963 -15.970 1.00 0.00 O ATOM 369 NE2 GLN A 23 2.659 4.968 -16.150 1.00 0.00 N ATOM 0 H GLN A 23 6.980 6.274 -18.226 1.00 0.00 H new ATOM 0 HA GLN A 23 5.234 5.308 -20.249 1.00 0.00 H new ATOM 0 HB2 GLN A 23 5.878 3.954 -18.358 1.00 0.00 H new ATOM 0 HB3 GLN A 23 5.378 5.187 -17.217 1.00 0.00 H new ATOM 0 HG2 GLN A 23 3.045 4.677 -18.625 1.00 0.00 H new ATOM 0 HG3 GLN A 23 3.801 3.098 -18.540 1.00 0.00 H new ATOM 0 HE21 GLN A 23 2.442 5.769 -16.743 1.00 0.00 H new ATOM 0 HE22 GLN A 23 2.355 4.957 -15.177 1.00 0.00 H new ATOM 378 N HIS A 24 3.019 6.462 -19.989 1.00 0.00 N ATOM 379 CA HIS A 24 1.836 7.323 -20.064 1.00 0.00 C ATOM 380 C HIS A 24 1.112 7.406 -18.726 1.00 0.00 C ATOM 381 O HIS A 24 1.024 6.427 -17.983 1.00 0.00 O ATOM 382 CB HIS A 24 0.848 6.811 -21.115 1.00 0.00 C ATOM 383 CG HIS A 24 1.372 6.800 -22.515 1.00 0.00 C ATOM 384 ND1 HIS A 24 2.044 5.730 -23.048 1.00 0.00 N ATOM 385 CD2 HIS A 24 1.307 7.727 -23.500 1.00 0.00 C ATOM 386 CE1 HIS A 24 2.373 5.992 -24.296 1.00 0.00 C ATOM 387 NE2 HIS A 24 1.935 7.199 -24.602 1.00 0.00 N ATOM 0 H HIS A 24 2.974 5.637 -20.587 1.00 0.00 H new ATOM 0 HA HIS A 24 2.194 8.315 -20.341 1.00 0.00 H new ATOM 0 HB2 HIS A 24 0.546 5.798 -20.847 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -0.049 7.430 -21.082 1.00 0.00 H new ATOM 0 HD2 HIS A 24 0.846 8.702 -23.432 1.00 0.00 H new ATOM 0 HE1 HIS A 24 2.911 5.330 -24.958 1.00 0.00 H new ATOM 0 HE2 HIS A 24 2.044 7.662 -25.504 1.00 0.00 H new ATOM 396 N TRP A 25 0.598 8.590 -18.429 1.00 0.00 N ATOM 397 CA TRP A 25 -0.223 8.805 -17.246 1.00 0.00 C ATOM 398 C TRP A 25 -1.543 8.066 -17.387 1.00 0.00 C ATOM 399 O TRP A 25 -2.132 7.624 -16.403 1.00 0.00 O ATOM 400 CB TRP A 25 -0.494 10.293 -17.029 1.00 0.00 C ATOM 401 CG TRP A 25 0.744 11.123 -16.925 1.00 0.00 C ATOM 402 CD1 TRP A 25 1.221 11.993 -17.859 1.00 0.00 C ATOM 403 CD2 TRP A 25 1.662 11.163 -15.829 1.00 0.00 C ATOM 404 NE1 TRP A 25 2.372 12.581 -17.406 1.00 0.00 N ATOM 405 CE2 TRP A 25 2.668 12.084 -16.166 1.00 0.00 C ATOM 406 CE3 TRP A 25 1.729 10.514 -14.594 1.00 0.00 C ATOM 407 CZ2 TRP A 25 3.731 12.368 -15.316 1.00 0.00 C ATOM 408 CZ3 TRP A 25 2.784 10.795 -13.753 1.00 0.00 C ATOM 409 CH2 TRP A 25 3.773 11.714 -14.115 1.00 0.00 C ATOM 0 H TRP A 25 0.737 9.425 -18.998 1.00 0.00 H new ATOM 0 HA TRP A 25 0.322 8.421 -16.384 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -1.102 10.666 -17.853 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -1.081 10.417 -16.119 1.00 0.00 H new ATOM 0 HD1 TRP A 25 0.760 12.190 -18.815 1.00 0.00 H new ATOM 0 HE1 TRP A 25 2.920 13.277 -17.911 1.00 0.00 H new ATOM 0 HE3 TRP A 25 0.968 9.805 -14.303 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 4.495 13.079 -15.594 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 2.848 10.296 -12.797 1.00 0.00 H new ATOM 0 HH2 TRP A 25 4.587 11.912 -13.433 1.00 0.00 H new ATOM 420 N SER A 26 -1.999 7.947 -18.623 1.00 0.00 N ATOM 421 CA SER A 26 -3.240 7.265 -18.940 1.00 0.00 C ATOM 422 C SER A 26 -3.053 5.749 -18.931 1.00 0.00 C ATOM 423 O SER A 26 -4.001 4.987 -19.130 1.00 0.00 O ATOM 424 CB SER A 26 -3.707 7.740 -20.312 1.00 0.00 C ATOM 425 OG SER A 26 -2.621 7.743 -21.228 1.00 0.00 O ATOM 0 H SER A 26 -1.515 8.323 -19.438 1.00 0.00 H new ATOM 0 HA SER A 26 -3.990 7.501 -18.185 1.00 0.00 H new ATOM 0 HB2 SER A 26 -4.500 7.089 -20.680 1.00 0.00 H new ATOM 0 HB3 SER A 26 -4.128 8.742 -20.234 1.00 0.00 H new ATOM 0 HG SER A 26 -2.934 8.048 -22.105 1.00 0.00 H new ATOM 431 N ALA A 27 -1.820 5.324 -18.696 1.00 0.00 N ATOM 432 CA ALA A 27 -1.478 3.918 -18.659 1.00 0.00 C ATOM 433 C ALA A 27 -1.194 3.482 -17.236 1.00 0.00 C ATOM 434 O ALA A 27 -0.414 4.116 -16.532 1.00 0.00 O ATOM 435 CB ALA A 27 -0.264 3.649 -19.533 1.00 0.00 C ATOM 0 H ALA A 27 -1.031 5.948 -18.526 1.00 0.00 H new ATOM 0 HA ALA A 27 -2.324 3.347 -19.041 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -0.017 2.588 -19.496 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -0.485 3.935 -20.561 1.00 0.00 H new ATOM 0 HB3 ALA A 27 0.583 4.231 -19.169 1.00 0.00 H new ATOM 441 N GLN A 28 -1.844 2.421 -16.805 1.00 0.00 N ATOM 442 CA GLN A 28 -1.552 1.836 -15.506 1.00 0.00 C ATOM 443 C GLN A 28 -0.544 0.702 -15.664 1.00 0.00 C ATOM 444 O GLN A 28 -0.268 -0.054 -14.733 1.00 0.00 O ATOM 445 CB GLN A 28 -2.834 1.350 -14.827 1.00 0.00 C ATOM 446 CG GLN A 28 -3.752 2.481 -14.378 1.00 0.00 C ATOM 447 CD GLN A 28 -3.249 3.142 -13.125 1.00 0.00 C ATOM 448 OE1 GLN A 28 -3.624 2.773 -12.015 1.00 0.00 O ATOM 449 NE2 GLN A 28 -2.366 4.103 -13.293 1.00 0.00 N ATOM 0 H GLN A 28 -2.577 1.945 -17.331 1.00 0.00 H new ATOM 0 HA GLN A 28 -1.114 2.600 -14.864 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -3.378 0.704 -15.516 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -2.569 0.743 -13.962 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -3.832 3.222 -15.173 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -4.754 2.089 -14.205 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -2.083 4.377 -14.234 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -1.964 4.574 -12.482 1.00 0.00 H new ATOM 458 N THR A 29 -0.009 0.605 -16.866 1.00 0.00 N ATOM 459 CA THR A 29 1.067 -0.317 -17.180 1.00 0.00 C ATOM 460 C THR A 29 2.194 0.473 -17.846 1.00 0.00 C ATOM 461 O THR A 29 1.916 1.386 -18.623 1.00 0.00 O ATOM 462 CB THR A 29 0.573 -1.431 -18.132 1.00 0.00 C ATOM 463 OG1 THR A 29 -0.602 -2.058 -17.591 1.00 0.00 O ATOM 464 CG2 THR A 29 1.644 -2.488 -18.360 1.00 0.00 C ATOM 0 H THR A 29 -0.312 1.169 -17.660 1.00 0.00 H new ATOM 0 HA THR A 29 1.422 -0.790 -16.265 1.00 0.00 H new ATOM 0 HB THR A 29 0.339 -0.965 -19.089 1.00 0.00 H new ATOM 0 HG1 THR A 29 -0.908 -2.761 -18.202 1.00 0.00 H new ATOM 0 HG21 THR A 29 1.261 -3.254 -19.034 1.00 0.00 H new ATOM 0 HG22 THR A 29 2.525 -2.023 -18.802 1.00 0.00 H new ATOM 0 HG23 THR A 29 1.914 -2.944 -17.407 1.00 0.00 H new ATOM 472 N PRO A 30 3.474 0.171 -17.565 1.00 0.00 N ATOM 473 CA PRO A 30 3.894 -0.885 -16.626 1.00 0.00 C ATOM 474 C PRO A 30 3.508 -0.624 -15.162 1.00 0.00 C ATOM 475 O PRO A 30 3.054 -1.532 -14.466 1.00 0.00 O ATOM 476 CB PRO A 30 5.424 -0.908 -16.771 1.00 0.00 C ATOM 477 CG PRO A 30 5.791 0.411 -17.374 1.00 0.00 C ATOM 478 CD PRO A 30 4.623 0.827 -18.209 1.00 0.00 C ATOM 0 HA PRO A 30 3.398 -1.826 -16.865 1.00 0.00 H new ATOM 0 HB2 PRO A 30 5.907 -1.045 -15.804 1.00 0.00 H new ATOM 0 HB3 PRO A 30 5.745 -1.733 -17.407 1.00 0.00 H new ATOM 0 HG2 PRO A 30 5.998 1.149 -16.599 1.00 0.00 H new ATOM 0 HG3 PRO A 30 6.692 0.324 -17.981 1.00 0.00 H new ATOM 0 HD2 PRO A 30 4.508 1.911 -18.223 1.00 0.00 H new ATOM 0 HD3 PRO A 30 4.738 0.506 -19.244 1.00 0.00 H new ATOM 486 N HIS A 31 3.686 0.606 -14.696 1.00 0.00 N ATOM 487 CA HIS A 31 3.522 0.918 -13.278 1.00 0.00 C ATOM 488 C HIS A 31 2.088 1.340 -12.941 1.00 0.00 C ATOM 489 O HIS A 31 1.548 2.271 -13.542 1.00 0.00 O ATOM 490 CB HIS A 31 4.509 2.013 -12.857 1.00 0.00 C ATOM 491 CG HIS A 31 5.936 1.547 -12.765 1.00 0.00 C ATOM 492 ND1 HIS A 31 6.889 1.804 -13.734 1.00 0.00 N ATOM 493 CD2 HIS A 31 6.576 0.851 -11.794 1.00 0.00 C ATOM 494 CE1 HIS A 31 8.046 1.287 -13.359 1.00 0.00 C ATOM 495 NE2 HIS A 31 7.881 0.704 -12.189 1.00 0.00 N ATOM 0 H HIS A 31 3.944 1.404 -15.277 1.00 0.00 H new ATOM 0 HA HIS A 31 3.733 0.006 -12.719 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.451 2.834 -13.571 1.00 0.00 H new ATOM 0 HB3 HIS A 31 4.204 2.410 -11.889 1.00 0.00 H new ATOM 0 HD1 HIS A 31 6.724 2.313 -14.602 1.00 0.00 H new ATOM 0 HD2 HIS A 31 6.139 0.481 -10.878 1.00 0.00 H new ATOM 0 HE1 HIS A 31 8.970 1.334 -13.917 1.00 0.00 H new ATOM 504 N THR A 32 1.491 0.665 -11.959 1.00 0.00 N ATOM 505 CA THR A 32 0.134 0.970 -11.508 1.00 0.00 C ATOM 506 C THR A 32 0.127 2.183 -10.574 1.00 0.00 C ATOM 507 O THR A 32 0.108 2.059 -9.352 1.00 0.00 O ATOM 508 CB THR A 32 -0.482 -0.241 -10.785 1.00 0.00 C ATOM 509 OG1 THR A 32 0.464 -0.777 -9.848 1.00 0.00 O ATOM 510 CG2 THR A 32 -0.893 -1.323 -11.774 1.00 0.00 C ATOM 0 H THR A 32 1.932 -0.105 -11.456 1.00 0.00 H new ATOM 0 HA THR A 32 -0.464 1.202 -12.389 1.00 0.00 H new ATOM 0 HB THR A 32 -1.375 0.095 -10.257 1.00 0.00 H new ATOM 0 HG1 THR A 32 0.765 -0.066 -9.244 1.00 0.00 H new ATOM 0 HG21 THR A 32 -1.325 -2.165 -11.233 1.00 0.00 H new ATOM 0 HG22 THR A 32 -1.631 -0.920 -12.468 1.00 0.00 H new ATOM 0 HG23 THR A 32 -0.018 -1.659 -12.330 1.00 0.00 H new ATOM 518 N HIS A 33 0.177 3.355 -11.170 1.00 0.00 N ATOM 519 CA HIS A 33 0.296 4.604 -10.420 1.00 0.00 C ATOM 520 C HIS A 33 -1.062 5.250 -10.165 1.00 0.00 C ATOM 521 O HIS A 33 -1.927 5.227 -11.024 1.00 0.00 O ATOM 522 CB HIS A 33 1.186 5.578 -11.180 1.00 0.00 C ATOM 523 CG HIS A 33 0.705 5.856 -12.568 1.00 0.00 C ATOM 524 ND1 HIS A 33 -0.005 6.980 -12.908 1.00 0.00 N ATOM 525 CD2 HIS A 33 0.827 5.136 -13.703 1.00 0.00 C ATOM 526 CE1 HIS A 33 -0.302 6.938 -14.186 1.00 0.00 C ATOM 527 NE2 HIS A 33 0.194 5.833 -14.695 1.00 0.00 N ATOM 0 H HIS A 33 0.137 3.477 -12.182 1.00 0.00 H new ATOM 0 HA HIS A 33 0.739 4.365 -9.453 1.00 0.00 H new ATOM 0 HB2 HIS A 33 1.242 6.516 -10.627 1.00 0.00 H new ATOM 0 HB3 HIS A 33 2.198 5.175 -11.227 1.00 0.00 H new ATOM 0 HD2 HIS A 33 1.331 4.186 -13.808 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -0.861 7.687 -14.728 1.00 0.00 H new ATOM 0 HE2 HIS A 33 0.119 5.543 -15.670 1.00 0.00 H new ATOM 536 N ASN A 34 -1.230 5.879 -9.017 1.00 0.00 N ATOM 537 CA ASN A 34 -2.473 6.592 -8.734 1.00 0.00 C ATOM 538 C ASN A 34 -2.404 8.041 -9.203 1.00 0.00 C ATOM 539 O ASN A 34 -3.248 8.858 -8.850 1.00 0.00 O ATOM 540 CB ASN A 34 -2.809 6.553 -7.250 1.00 0.00 C ATOM 541 CG ASN A 34 -3.107 5.149 -6.751 1.00 0.00 C ATOM 542 OD1 ASN A 34 -4.250 4.694 -6.791 1.00 0.00 O ATOM 543 ND2 ASN A 34 -2.088 4.451 -6.272 1.00 0.00 N ATOM 0 H ASN A 34 -0.535 5.914 -8.271 1.00 0.00 H new ATOM 0 HA ASN A 34 -3.262 6.082 -9.287 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -1.975 6.966 -6.682 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -3.672 7.192 -7.060 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -2.238 3.505 -5.921 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -1.154 4.860 -6.254 1.00 0.00 H new ATOM 550 N ARG A 36 -1.383 8.371 -9.984 1.00 0.00 N ATOM 551 CA ARG A 36 -1.307 9.691 -10.602 1.00 0.00 C ATOM 552 C ARG A 36 -1.747 9.614 -12.055 1.00 0.00 C ATOM 553 O ARG A 36 -0.917 9.531 -12.956 1.00 0.00 O ATOM 554 CB ARG A 36 0.108 10.298 -10.521 1.00 0.00 C ATOM 555 CG ARG A 36 0.521 10.807 -9.142 1.00 0.00 C ATOM 556 CD ARG A 36 0.986 9.680 -8.236 1.00 0.00 C ATOM 557 NE ARG A 36 1.182 10.123 -6.857 1.00 0.00 N ATOM 558 CZ ARG A 36 1.526 9.316 -5.851 1.00 0.00 C ATOM 559 NH1 ARG A 36 1.751 8.027 -6.070 1.00 0.00 N1+ ATOM 560 NH2 ARG A 36 1.668 9.811 -4.633 1.00 0.00 N ATOM 0 H ARG A 36 -0.603 7.751 -10.204 1.00 0.00 H new ATOM 0 HA ARG A 36 -1.977 10.344 -10.044 1.00 0.00 H new ATOM 0 HB2 ARG A 36 0.828 9.545 -10.843 1.00 0.00 H new ATOM 0 HB3 ARG A 36 0.172 11.124 -11.229 1.00 0.00 H new ATOM 0 HG2 ARG A 36 1.321 11.539 -9.250 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -0.321 11.321 -8.678 1.00 0.00 H new ATOM 0 HD2 ARG A 36 0.252 8.874 -8.256 1.00 0.00 H new ATOM 0 HD3 ARG A 36 1.920 9.270 -8.620 1.00 0.00 H new ATOM 0 HE ARG A 36 1.047 11.113 -6.650 1.00 0.00 H new ATOM 0 HH11 ARG A 36 1.661 7.647 -7.012 1.00 0.00 H new ATOM 0 HH12 ARG A 36 2.014 7.416 -5.296 1.00 0.00 H new ATOM 0 HH21 ARG A 36 1.515 10.805 -4.466 1.00 0.00 H new ATOM 0 HH22 ARG A 36 1.931 9.198 -3.861 1.00 0.00 H new ATOM 574 N THR A 37 -3.049 9.633 -12.268 1.00 0.00 N ATOM 575 CA THR A 37 -3.623 9.516 -13.597 1.00 0.00 C ATOM 576 C THR A 37 -4.380 10.792 -13.945 1.00 0.00 C ATOM 577 O THR A 37 -4.748 11.539 -13.040 1.00 0.00 O ATOM 578 CB THR A 37 -4.567 8.295 -13.675 1.00 0.00 C ATOM 579 OG1 THR A 37 -5.478 8.328 -12.571 1.00 0.00 O ATOM 580 CG2 THR A 37 -3.767 6.998 -13.635 1.00 0.00 C ATOM 0 H THR A 37 -3.740 9.730 -11.524 1.00 0.00 H new ATOM 0 HA THR A 37 -2.817 9.371 -14.317 1.00 0.00 H new ATOM 0 HB THR A 37 -5.120 8.337 -14.614 1.00 0.00 H new ATOM 0 HG1 THR A 37 -6.079 7.555 -12.619 1.00 0.00 H new ATOM 0 HG21 THR A 37 -4.448 6.149 -13.691 1.00 0.00 H new ATOM 0 HG22 THR A 37 -3.080 6.968 -14.480 1.00 0.00 H new ATOM 0 HG23 THR A 37 -3.201 6.948 -12.705 1.00 0.00 H new ATOM 588 N PRO A 38 -4.575 11.106 -15.232 1.00 0.00 N ATOM 589 CA PRO A 38 -5.301 12.311 -15.645 1.00 0.00 C ATOM 590 C PRO A 38 -6.644 12.458 -14.930 1.00 0.00 C ATOM 591 O PRO A 38 -7.051 13.560 -14.575 1.00 0.00 O ATOM 592 CB PRO A 38 -5.501 12.137 -17.154 1.00 0.00 C ATOM 593 CG PRO A 38 -4.920 10.810 -17.520 1.00 0.00 C ATOM 594 CD PRO A 38 -4.062 10.359 -16.379 1.00 0.00 C ATOM 0 HA PRO A 38 -4.747 13.215 -15.391 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -6.560 12.179 -17.410 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -5.008 12.939 -17.704 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -5.712 10.086 -17.713 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -4.331 10.889 -18.434 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -4.140 9.283 -16.222 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -3.010 10.579 -16.560 1.00 0.00 H new ATOM 602 N GLU A 39 -7.308 11.337 -14.692 1.00 0.00 N ATOM 603 CA GLU A 39 -8.596 11.334 -14.011 1.00 0.00 C ATOM 604 C GLU A 39 -8.436 11.395 -12.489 1.00 0.00 C ATOM 605 O GLU A 39 -9.422 11.402 -11.751 1.00 0.00 O ATOM 606 CB GLU A 39 -9.374 10.091 -14.417 1.00 0.00 C ATOM 607 CG GLU A 39 -9.777 10.105 -15.878 1.00 0.00 C ATOM 608 CD GLU A 39 -10.548 8.874 -16.285 1.00 0.00 C ATOM 609 OE1 GLU A 39 -11.747 8.782 -15.958 1.00 0.00 O ATOM 610 OE2 GLU A 39 -9.954 7.989 -16.933 1.00 0.00 O1- ATOM 0 H GLU A 39 -6.974 10.412 -14.962 1.00 0.00 H new ATOM 0 HA GLU A 39 -9.146 12.227 -14.310 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -8.767 9.207 -14.220 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -10.268 10.008 -13.798 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -10.384 10.989 -16.074 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -8.883 10.189 -16.496 1.00 0.00 H new ATOM 617 N ASN A 40 -7.197 11.433 -12.028 1.00 0.00 N ATOM 618 CA ASN A 40 -6.902 11.573 -10.604 1.00 0.00 C ATOM 619 C ASN A 40 -6.341 12.952 -10.311 1.00 0.00 C ATOM 620 O ASN A 40 -6.553 13.505 -9.232 1.00 0.00 O ATOM 621 CB ASN A 40 -5.915 10.495 -10.143 1.00 0.00 C ATOM 622 CG ASN A 40 -6.599 9.220 -9.681 1.00 0.00 C ATOM 623 OD1 ASN A 40 -7.703 8.895 -10.119 1.00 0.00 O ATOM 624 ND2 ASN A 40 -5.940 8.479 -8.801 1.00 0.00 N ATOM 0 H ASN A 40 -6.370 11.369 -12.622 1.00 0.00 H new ATOM 0 HA ASN A 40 -7.834 11.447 -10.052 1.00 0.00 H new ATOM 0 HB2 ASN A 40 -5.235 10.259 -10.962 1.00 0.00 H new ATOM 0 HB3 ASN A 40 -5.308 10.891 -9.328 1.00 0.00 H new ATOM 0 HD21 ASN A 40 -6.346 7.606 -8.464 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -5.027 8.782 -8.461 1.00 0.00 H new ATOM 631 N PHE A 41 -5.626 13.497 -11.280 1.00 0.00 N ATOM 632 CA PHE A 41 -5.034 14.823 -11.164 1.00 0.00 C ATOM 633 C PHE A 41 -5.275 15.620 -12.445 1.00 0.00 C ATOM 634 O PHE A 41 -4.332 15.957 -13.162 1.00 0.00 O ATOM 635 CB PHE A 41 -3.528 14.716 -10.901 1.00 0.00 C ATOM 636 CG PHE A 41 -3.174 14.061 -9.594 1.00 0.00 C ATOM 637 CD1 PHE A 41 -3.042 12.683 -9.504 1.00 0.00 C ATOM 638 CD2 PHE A 41 -2.963 14.824 -8.458 1.00 0.00 C ATOM 639 CE1 PHE A 41 -2.709 12.082 -8.306 1.00 0.00 C ATOM 640 CE2 PHE A 41 -2.630 14.229 -7.259 1.00 0.00 C ATOM 641 CZ PHE A 41 -2.504 12.855 -7.182 1.00 0.00 C ATOM 0 H PHE A 41 -5.438 13.035 -12.170 1.00 0.00 H new ATOM 0 HA PHE A 41 -5.504 15.338 -10.326 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -3.068 14.153 -11.713 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -3.095 15.716 -10.922 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -3.201 12.073 -10.381 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -3.060 15.898 -8.511 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -2.609 11.008 -8.249 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -2.468 14.837 -6.381 1.00 0.00 H new ATOM 0 HZ PHE A 41 -2.245 12.387 -6.244 1.00 0.00 H new ATOM 651 N PRO A 42 -6.546 15.936 -12.747 1.00 0.00 N ATOM 652 CA PRO A 42 -6.920 16.618 -13.992 1.00 0.00 C ATOM 653 C PRO A 42 -6.259 17.983 -14.139 1.00 0.00 C ATOM 654 O PRO A 42 -5.807 18.354 -15.222 1.00 0.00 O ATOM 655 CB PRO A 42 -8.441 16.771 -13.887 1.00 0.00 C ATOM 656 CG PRO A 42 -8.863 15.757 -12.882 1.00 0.00 C ATOM 657 CD PRO A 42 -7.725 15.649 -11.910 1.00 0.00 C ATOM 0 HA PRO A 42 -6.596 16.052 -14.866 1.00 0.00 H new ATOM 0 HB2 PRO A 42 -8.715 17.777 -13.571 1.00 0.00 H new ATOM 0 HB3 PRO A 42 -8.922 16.597 -14.849 1.00 0.00 H new ATOM 0 HG2 PRO A 42 -9.780 16.063 -12.378 1.00 0.00 H new ATOM 0 HG3 PRO A 42 -9.065 14.797 -13.356 1.00 0.00 H new ATOM 0 HD2 PRO A 42 -7.823 16.363 -11.093 1.00 0.00 H new ATOM 0 HD3 PRO A 42 -7.670 14.657 -11.462 1.00 0.00 H new ATOM 665 N SER A 43 -6.176 18.717 -13.039 1.00 0.00 N ATOM 666 CA SER A 43 -5.616 20.062 -13.062 1.00 0.00 C ATOM 667 C SER A 43 -4.091 20.030 -13.078 1.00 0.00 C ATOM 668 O SER A 43 -3.437 21.074 -13.093 1.00 0.00 O ATOM 669 CB SER A 43 -6.118 20.855 -11.857 1.00 0.00 C ATOM 670 OG SER A 43 -5.969 20.105 -10.664 1.00 0.00 O ATOM 0 H SER A 43 -6.489 18.405 -12.120 1.00 0.00 H new ATOM 0 HA SER A 43 -5.947 20.552 -13.978 1.00 0.00 H new ATOM 0 HB2 SER A 43 -5.565 21.790 -11.775 1.00 0.00 H new ATOM 0 HB3 SER A 43 -7.167 21.116 -11.999 1.00 0.00 H new ATOM 0 HG SER A 43 -6.295 20.631 -9.904 1.00 0.00 H new ATOM 676 N LYS A 44 -3.525 18.830 -13.087 1.00 0.00 N ATOM 677 CA LYS A 44 -2.082 18.684 -13.135 1.00 0.00 C ATOM 678 C LYS A 44 -1.625 18.344 -14.544 1.00 0.00 C ATOM 679 O LYS A 44 -0.434 18.151 -14.797 1.00 0.00 O ATOM 680 CB LYS A 44 -1.602 17.633 -12.135 1.00 0.00 C ATOM 681 CG LYS A 44 -1.768 18.076 -10.690 1.00 0.00 C ATOM 682 CD LYS A 44 -1.064 19.400 -10.444 1.00 0.00 C ATOM 683 CE LYS A 44 -1.343 19.941 -9.056 1.00 0.00 C ATOM 684 NZ LYS A 44 -0.846 21.335 -8.910 1.00 0.00 N1+ ATOM 0 H LYS A 44 -4.042 17.951 -13.062 1.00 0.00 H new ATOM 0 HA LYS A 44 -1.636 19.638 -12.853 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -2.157 16.708 -12.293 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -0.552 17.411 -12.324 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -2.828 18.174 -10.455 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -1.363 17.315 -10.023 1.00 0.00 H new ATOM 0 HD2 LYS A 44 0.010 19.269 -10.573 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -1.388 20.127 -11.189 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -2.415 19.912 -8.861 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -0.866 19.303 -8.312 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -1.051 21.678 -7.950 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 0.181 21.356 -9.073 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -1.320 21.947 -9.605 1.00 0.00 H new ATOM 698 N ASN A 45 -2.606 18.265 -15.448 1.00 0.00 N ATOM 699 CA ASN A 45 -2.353 18.180 -16.885 1.00 0.00 C ATOM 700 C ASN A 45 -1.620 16.902 -17.269 1.00 0.00 C ATOM 701 O ASN A 45 -0.608 16.943 -17.952 1.00 0.00 O ATOM 702 CB ASN A 45 -1.568 19.415 -17.347 1.00 0.00 C ATOM 703 CG ASN A 45 -2.469 20.593 -17.666 1.00 0.00 C ATOM 704 OD1 ASN A 45 -2.134 21.434 -18.501 1.00 0.00 O ATOM 705 ND2 ASN A 45 -3.614 20.664 -17.006 1.00 0.00 N ATOM 0 H ASN A 45 -3.596 18.258 -15.202 1.00 0.00 H new ATOM 0 HA ASN A 45 -3.318 18.152 -17.391 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -0.861 19.703 -16.569 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -0.983 19.160 -18.231 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -4.257 21.436 -17.181 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -3.854 19.946 -16.322 1.00 0.00 H new ATOM 712 N LEU A 46 -2.160 15.766 -16.865 1.00 0.00 N ATOM 713 CA LEU A 46 -1.539 14.475 -17.157 1.00 0.00 C ATOM 714 C LEU A 46 -1.819 14.042 -18.591 1.00 0.00 C ATOM 715 O LEU A 46 -2.525 13.067 -18.848 1.00 0.00 O ATOM 716 CB LEU A 46 -2.027 13.423 -16.153 1.00 0.00 C ATOM 717 CG LEU A 46 -1.099 13.178 -14.949 1.00 0.00 C ATOM 718 CD1 LEU A 46 -0.197 14.373 -14.695 1.00 0.00 C ATOM 719 CD2 LEU A 46 -1.903 12.865 -13.696 1.00 0.00 C ATOM 0 H LEU A 46 -3.028 15.705 -16.333 1.00 0.00 H new ATOM 0 HA LEU A 46 -0.458 14.576 -17.056 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -3.005 13.727 -15.780 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -2.167 12.479 -16.680 1.00 0.00 H new ATOM 0 HG LEU A 46 -0.475 12.318 -15.192 1.00 0.00 H new ATOM 0 HD11 LEU A 46 0.446 14.168 -13.839 1.00 0.00 H new ATOM 0 HD12 LEU A 46 0.419 14.558 -15.575 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -0.807 15.252 -14.489 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -1.224 12.696 -12.861 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -2.560 13.704 -13.466 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -2.503 11.970 -13.863 1.00 0.00 H new ATOM 731 N ASP A 47 -1.237 14.794 -19.512 1.00 0.00 N ATOM 732 CA ASP A 47 -1.352 14.531 -20.938 1.00 0.00 C ATOM 733 C ASP A 47 -0.304 13.525 -21.385 1.00 0.00 C ATOM 734 O ASP A 47 0.895 13.730 -21.168 1.00 0.00 O ATOM 735 CB ASP A 47 -1.161 15.821 -21.737 1.00 0.00 C ATOM 736 CG ASP A 47 -2.303 16.802 -21.587 1.00 0.00 C ATOM 737 OD1 ASP A 47 -3.336 16.624 -22.262 1.00 0.00 O1- ATOM 738 OD2 ASP A 47 -2.159 17.774 -20.817 1.00 0.00 O1- ATOM 0 H ASP A 47 -0.667 15.610 -19.289 1.00 0.00 H new ATOM 0 HA ASP A 47 -2.348 14.127 -21.121 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -0.236 16.302 -21.419 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -1.044 15.571 -22.792 1.00 0.00 H new ATOM 743 N GLU A 48 -0.766 12.446 -22.009 1.00 0.00 N ATOM 744 CA GLU A 48 0.108 11.438 -22.598 1.00 0.00 C ATOM 745 C GLU A 48 1.084 10.861 -21.582 1.00 0.00 C ATOM 746 O GLU A 48 0.699 10.119 -20.682 1.00 0.00 O ATOM 747 CB GLU A 48 0.888 12.019 -23.780 1.00 0.00 C ATOM 748 CG GLU A 48 0.023 12.420 -24.956 1.00 0.00 C ATOM 749 CD GLU A 48 -0.591 11.228 -25.657 1.00 0.00 C ATOM 750 OE1 GLU A 48 0.083 10.648 -26.530 1.00 0.00 O ATOM 751 OE2 GLU A 48 -1.747 10.870 -25.338 1.00 0.00 O1- ATOM 0 H GLU A 48 -1.760 12.246 -22.121 1.00 0.00 H new ATOM 0 HA GLU A 48 -0.536 10.631 -22.947 1.00 0.00 H new ATOM 0 HB2 GLU A 48 1.446 12.891 -23.439 1.00 0.00 H new ATOM 0 HB3 GLU A 48 1.619 11.284 -24.115 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -0.771 13.082 -24.610 1.00 0.00 H new ATOM 0 HG3 GLU A 48 0.623 12.987 -25.668 1.00 0.00 H new ATOM 758 N ASN A 49 2.347 11.219 -21.743 1.00 0.00 N ATOM 759 CA ASN A 49 3.412 10.745 -20.877 1.00 0.00 C ATOM 760 C ASN A 49 4.392 11.870 -20.586 1.00 0.00 C ATOM 761 O ASN A 49 5.483 11.640 -20.078 1.00 0.00 O ATOM 762 CB ASN A 49 4.148 9.573 -21.534 1.00 0.00 C ATOM 763 CG ASN A 49 4.814 9.941 -22.854 1.00 0.00 C ATOM 764 OD1 ASN A 49 4.329 10.791 -23.602 1.00 0.00 O ATOM 765 ND2 ASN A 49 5.933 9.299 -23.149 1.00 0.00 N ATOM 0 H ASN A 49 2.663 11.849 -22.481 1.00 0.00 H new ATOM 0 HA ASN A 49 2.971 10.406 -19.939 1.00 0.00 H new ATOM 0 HB2 ASN A 49 4.905 9.197 -20.846 1.00 0.00 H new ATOM 0 HB3 ASN A 49 3.442 8.760 -21.706 1.00 0.00 H new ATOM 0 HD21 ASN A 49 6.423 9.502 -24.020 1.00 0.00 H new ATOM 0 HD22 ASN A 49 6.305 8.601 -22.505 1.00 0.00 H new ATOM 772 N TYR A 50 3.988 13.088 -20.930 1.00 0.00 N ATOM 773 CA TYR A 50 4.817 14.270 -20.720 1.00 0.00 C ATOM 774 C TYR A 50 5.186 14.403 -19.250 1.00 0.00 C ATOM 775 O TYR A 50 4.368 14.116 -18.377 1.00 0.00 O ATOM 776 CB TYR A 50 4.073 15.531 -21.166 1.00 0.00 C ATOM 777 CG TYR A 50 3.435 15.441 -22.540 1.00 0.00 C ATOM 778 CD1 TYR A 50 3.862 14.507 -23.474 1.00 0.00 C ATOM 779 CD2 TYR A 50 2.402 16.300 -22.903 1.00 0.00 C ATOM 780 CE1 TYR A 50 3.282 14.427 -24.725 1.00 0.00 C ATOM 781 CE2 TYR A 50 1.815 16.226 -24.154 1.00 0.00 C ATOM 782 CZ TYR A 50 2.261 15.286 -25.062 1.00 0.00 C ATOM 783 OH TYR A 50 1.680 15.201 -26.308 1.00 0.00 O ATOM 0 H TYR A 50 3.084 13.284 -21.359 1.00 0.00 H new ATOM 0 HA TYR A 50 5.724 14.157 -21.313 1.00 0.00 H new ATOM 0 HB2 TYR A 50 3.297 15.756 -20.434 1.00 0.00 H new ATOM 0 HB3 TYR A 50 4.770 16.369 -21.159 1.00 0.00 H new ATOM 0 HD1 TYR A 50 4.663 13.830 -23.218 1.00 0.00 H new ATOM 0 HD2 TYR A 50 2.052 17.038 -22.196 1.00 0.00 H new ATOM 0 HE1 TYR A 50 3.629 13.692 -25.437 1.00 0.00 H new ATOM 0 HE2 TYR A 50 1.013 16.899 -24.419 1.00 0.00 H new ATOM 0 HH TYR A 50 0.974 15.877 -26.387 1.00 0.00 H new ATOM 793 N CYS A 51 6.410 14.836 -18.988 1.00 0.00 N ATOM 794 CA CYS A 51 6.897 15.011 -17.622 1.00 0.00 C ATOM 795 C CYS A 51 6.083 16.056 -16.868 1.00 0.00 C ATOM 796 O CYS A 51 6.388 17.248 -16.902 1.00 0.00 O ATOM 797 CB CYS A 51 8.362 15.430 -17.630 1.00 0.00 C ATOM 798 SG CYS A 51 9.501 14.180 -18.295 1.00 0.00 S ATOM 0 H CYS A 51 7.092 15.075 -19.708 1.00 0.00 H new ATOM 0 HA CYS A 51 6.790 14.053 -17.114 1.00 0.00 H new ATOM 0 HB2 CYS A 51 8.462 16.343 -18.217 1.00 0.00 H new ATOM 0 HB3 CYS A 51 8.663 15.672 -16.611 1.00 0.00 H new ATOM 803 N ARG A 52 5.037 15.601 -16.209 1.00 0.00 N ATOM 804 CA ARG A 52 4.181 16.471 -15.429 1.00 0.00 C ATOM 805 C ARG A 52 4.581 16.438 -13.964 1.00 0.00 C ATOM 806 O ARG A 52 5.526 15.756 -13.580 1.00 0.00 O ATOM 807 CB ARG A 52 2.728 16.038 -15.583 1.00 0.00 C ATOM 808 CG ARG A 52 2.207 16.159 -17.007 1.00 0.00 C ATOM 809 CD ARG A 52 2.419 17.559 -17.566 1.00 0.00 C ATOM 810 NE ARG A 52 1.774 17.733 -18.866 1.00 0.00 N ATOM 811 CZ ARG A 52 1.489 18.920 -19.398 1.00 0.00 C ATOM 812 NH1 ARG A 52 1.878 20.031 -18.789 1.00 0.00 N1+ ATOM 813 NH2 ARG A 52 0.808 19.001 -20.534 1.00 0.00 N ATOM 0 H ARG A 52 4.757 14.620 -16.199 1.00 0.00 H new ATOM 0 HA ARG A 52 4.293 17.492 -15.795 1.00 0.00 H new ATOM 0 HB2 ARG A 52 2.629 15.003 -15.255 1.00 0.00 H new ATOM 0 HB3 ARG A 52 2.105 16.643 -14.924 1.00 0.00 H new ATOM 0 HG2 ARG A 52 2.713 15.433 -17.643 1.00 0.00 H new ATOM 0 HG3 ARG A 52 1.145 15.916 -17.028 1.00 0.00 H new ATOM 0 HD2 ARG A 52 2.024 18.293 -16.864 1.00 0.00 H new ATOM 0 HD3 ARG A 52 3.487 17.753 -17.662 1.00 0.00 H new ATOM 0 HE ARG A 52 1.528 16.897 -19.396 1.00 0.00 H new ATOM 0 HH11 ARG A 52 2.396 19.977 -17.912 1.00 0.00 H new ATOM 0 HH12 ARG A 52 1.659 20.940 -19.197 1.00 0.00 H new ATOM 0 HH21 ARG A 52 0.499 18.151 -21.005 1.00 0.00 H new ATOM 0 HH22 ARG A 52 0.593 19.914 -20.936 1.00 0.00 H new ATOM 827 N ASN A 53 3.853 17.173 -13.148 1.00 0.00 N ATOM 828 CA ASN A 53 4.058 17.130 -11.712 1.00 0.00 C ATOM 829 C ASN A 53 2.705 17.023 -11.004 1.00 0.00 C ATOM 830 O ASN A 53 2.236 17.975 -10.380 1.00 0.00 O ATOM 831 CB ASN A 53 4.818 18.372 -11.244 1.00 0.00 C ATOM 832 CG ASN A 53 5.275 18.274 -9.804 1.00 0.00 C ATOM 833 OD1 ASN A 53 4.812 17.423 -9.046 1.00 0.00 O ATOM 834 ND2 ASN A 53 6.178 19.158 -9.414 1.00 0.00 N ATOM 0 H ASN A 53 3.115 17.807 -13.453 1.00 0.00 H new ATOM 0 HA ASN A 53 4.657 16.255 -11.461 1.00 0.00 H new ATOM 0 HB2 ASN A 53 5.686 18.524 -11.886 1.00 0.00 H new ATOM 0 HB3 ASN A 53 4.179 19.248 -11.359 1.00 0.00 H new ATOM 0 HD21 ASN A 53 6.517 19.151 -8.452 1.00 0.00 H new ATOM 0 HD22 ASN A 53 6.536 19.847 -10.075 1.00 0.00 H new ATOM 841 N PRO A 54 2.041 15.857 -11.128 1.00 0.00 N ATOM 842 CA PRO A 54 0.728 15.624 -10.523 1.00 0.00 C ATOM 843 C PRO A 54 0.777 15.528 -9.001 1.00 0.00 C ATOM 844 O PRO A 54 0.039 16.225 -8.307 1.00 0.00 O ATOM 845 CB PRO A 54 0.279 14.291 -11.126 1.00 0.00 C ATOM 846 CG PRO A 54 1.529 13.610 -11.567 1.00 0.00 C ATOM 847 CD PRO A 54 2.513 14.695 -11.900 1.00 0.00 C ATOM 0 HA PRO A 54 0.049 16.452 -10.726 1.00 0.00 H new ATOM 0 HB2 PRO A 54 -0.257 13.689 -10.392 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -0.399 14.449 -11.965 1.00 0.00 H new ATOM 0 HG2 PRO A 54 1.917 12.963 -10.780 1.00 0.00 H new ATOM 0 HG3 PRO A 54 1.341 12.978 -12.435 1.00 0.00 H new ATOM 0 HD2 PRO A 54 3.527 14.414 -11.617 1.00 0.00 H new ATOM 0 HD3 PRO A 54 2.527 14.906 -12.969 1.00 0.00 H new ATOM 855 N ASP A 55 1.652 14.666 -8.492 1.00 0.00 N ATOM 856 CA ASP A 55 1.753 14.430 -7.053 1.00 0.00 C ATOM 857 C ASP A 55 2.216 15.682 -6.302 1.00 0.00 C ATOM 858 O ASP A 55 1.896 15.870 -5.130 1.00 0.00 O ATOM 859 CB ASP A 55 2.711 13.270 -6.770 1.00 0.00 C ATOM 860 CG ASP A 55 2.722 12.874 -5.306 1.00 0.00 C ATOM 861 OD1 ASP A 55 1.676 12.415 -4.805 1.00 0.00 O1- ATOM 862 OD2 ASP A 55 3.778 13.000 -4.656 1.00 0.00 O1- ATOM 0 H ASP A 55 2.303 14.118 -9.054 1.00 0.00 H new ATOM 0 HA ASP A 55 0.756 14.173 -6.694 1.00 0.00 H new ATOM 0 HB2 ASP A 55 2.424 12.409 -7.374 1.00 0.00 H new ATOM 0 HB3 ASP A 55 3.719 13.552 -7.075 1.00 0.00 H new ATOM 867 N GLY A 56 2.959 16.539 -6.993 1.00 0.00 N ATOM 868 CA GLY A 56 3.440 17.764 -6.386 1.00 0.00 C ATOM 869 C GLY A 56 4.807 17.599 -5.760 1.00 0.00 C ATOM 870 O GLY A 56 4.955 17.661 -4.542 1.00 0.00 O ATOM 0 H GLY A 56 3.237 16.406 -7.965 1.00 0.00 H new ATOM 0 HA2 GLY A 56 3.482 18.549 -7.141 1.00 0.00 H new ATOM 0 HA3 GLY A 56 2.732 18.092 -5.625 1.00 0.00 H new ATOM 874 N LYS A 57 5.806 17.381 -6.600 1.00 0.00 N ATOM 875 CA LYS A 57 7.178 17.257 -6.141 1.00 0.00 C ATOM 876 C LYS A 57 7.923 18.559 -6.409 1.00 0.00 C ATOM 877 O LYS A 57 7.310 19.564 -6.765 1.00 0.00 O ATOM 878 CB LYS A 57 7.889 16.093 -6.844 1.00 0.00 C ATOM 879 CG LYS A 57 7.086 14.799 -6.865 1.00 0.00 C ATOM 880 CD LYS A 57 6.670 14.352 -5.470 1.00 0.00 C ATOM 881 CE LYS A 57 7.849 13.833 -4.666 1.00 0.00 C ATOM 882 NZ LYS A 57 7.443 13.395 -3.305 1.00 0.00 N1+ ATOM 0 H LYS A 57 5.690 17.286 -7.609 1.00 0.00 H new ATOM 0 HA LYS A 57 7.170 17.053 -5.070 1.00 0.00 H new ATOM 0 HB2 LYS A 57 8.115 16.385 -7.870 1.00 0.00 H new ATOM 0 HB3 LYS A 57 8.842 15.909 -6.347 1.00 0.00 H new ATOM 0 HG2 LYS A 57 6.197 14.936 -7.480 1.00 0.00 H new ATOM 0 HG3 LYS A 57 7.679 14.014 -7.333 1.00 0.00 H new ATOM 0 HD2 LYS A 57 6.211 15.188 -4.943 1.00 0.00 H new ATOM 0 HD3 LYS A 57 5.913 13.572 -5.550 1.00 0.00 H new ATOM 0 HE2 LYS A 57 8.309 12.998 -5.194 1.00 0.00 H new ATOM 0 HE3 LYS A 57 8.605 14.614 -4.585 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 8.277 13.048 -2.789 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 7.028 14.198 -2.791 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 6.740 12.632 -3.381 1.00 0.00 H new ATOM 896 N ARG A 59 9.233 18.539 -6.252 1.00 0.00 N ATOM 897 CA ARG A 59 10.048 19.731 -6.476 1.00 0.00 C ATOM 898 C ARG A 59 10.302 19.970 -7.965 1.00 0.00 C ATOM 899 O ARG A 59 10.704 21.062 -8.369 1.00 0.00 O ATOM 900 CB ARG A 59 11.376 19.588 -5.737 1.00 0.00 C ATOM 901 CG ARG A 59 12.230 18.436 -6.245 1.00 0.00 C ATOM 902 CD ARG A 59 13.374 18.124 -5.294 1.00 0.00 C ATOM 903 NE ARG A 59 14.294 19.254 -5.151 1.00 0.00 N ATOM 904 CZ ARG A 59 14.914 19.576 -4.018 1.00 0.00 C ATOM 905 NH1 ARG A 59 14.713 18.855 -2.920 1.00 0.00 N1+ ATOM 906 NH2 ARG A 59 15.743 20.611 -3.989 1.00 0.00 N ATOM 0 H ARG A 59 9.761 17.713 -5.970 1.00 0.00 H new ATOM 0 HA ARG A 59 9.501 20.592 -6.092 1.00 0.00 H new ATOM 0 HB2 ARG A 59 11.938 20.517 -5.833 1.00 0.00 H new ATOM 0 HB3 ARG A 59 11.178 19.443 -4.675 1.00 0.00 H new ATOM 0 HG2 ARG A 59 11.608 17.549 -6.370 1.00 0.00 H new ATOM 0 HG3 ARG A 59 12.631 18.685 -7.227 1.00 0.00 H new ATOM 0 HD2 ARG A 59 12.971 17.859 -4.317 1.00 0.00 H new ATOM 0 HD3 ARG A 59 13.922 17.255 -5.659 1.00 0.00 H new ATOM 0 HE ARG A 59 14.471 19.832 -5.973 1.00 0.00 H new ATOM 0 HH11 ARG A 59 14.083 18.053 -2.945 1.00 0.00 H new ATOM 0 HH12 ARG A 59 15.189 19.103 -2.053 1.00 0.00 H new ATOM 0 HH21 ARG A 59 15.905 21.159 -4.834 1.00 0.00 H new ATOM 0 HH22 ARG A 59 16.219 20.859 -3.122 1.00 0.00 H new ATOM 920 N ALA A 60 10.066 18.950 -8.778 1.00 0.00 N ATOM 921 CA ALA A 60 10.340 19.034 -10.206 1.00 0.00 C ATOM 922 C ALA A 60 9.419 18.106 -10.992 1.00 0.00 C ATOM 923 O ALA A 60 8.812 17.203 -10.411 1.00 0.00 O ATOM 924 CB ALA A 60 11.798 18.679 -10.473 1.00 0.00 C ATOM 0 H ALA A 60 9.685 18.054 -8.473 1.00 0.00 H new ATOM 0 HA ALA A 60 10.153 20.056 -10.536 1.00 0.00 H new ATOM 0 HB1 ALA A 60 11.998 18.743 -11.543 1.00 0.00 H new ATOM 0 HB2 ALA A 60 12.445 19.375 -9.940 1.00 0.00 H new ATOM 0 HB3 ALA A 60 11.995 17.664 -10.127 1.00 0.00 H new ATOM 930 N PRO A 61 9.292 18.328 -12.318 1.00 0.00 N ATOM 931 CA PRO A 61 8.531 17.443 -13.205 1.00 0.00 C ATOM 932 C PRO A 61 9.068 16.027 -13.151 1.00 0.00 C ATOM 933 O PRO A 61 10.284 15.815 -13.156 1.00 0.00 O ATOM 934 CB PRO A 61 8.762 18.030 -14.600 1.00 0.00 C ATOM 935 CG PRO A 61 9.125 19.444 -14.355 1.00 0.00 C ATOM 936 CD PRO A 61 9.872 19.461 -13.053 1.00 0.00 C ATOM 0 HA PRO A 61 7.478 17.389 -12.927 1.00 0.00 H new ATOM 0 HB2 PRO A 61 9.558 17.502 -15.125 1.00 0.00 H new ATOM 0 HB3 PRO A 61 7.866 17.952 -15.216 1.00 0.00 H new ATOM 0 HG2 PRO A 61 9.743 19.834 -15.164 1.00 0.00 H new ATOM 0 HG3 PRO A 61 8.235 20.072 -14.302 1.00 0.00 H new ATOM 0 HD2 PRO A 61 10.945 19.337 -13.203 1.00 0.00 H new ATOM 0 HD3 PRO A 61 9.731 20.401 -12.520 1.00 0.00 H new ATOM 944 N TRP A 62 8.173 15.067 -13.105 1.00 0.00 N ATOM 945 CA TRP A 62 8.565 13.686 -12.965 1.00 0.00 C ATOM 946 C TRP A 62 7.605 12.789 -13.718 1.00 0.00 C ATOM 947 O TRP A 62 6.546 13.232 -14.158 1.00 0.00 O ATOM 948 CB TRP A 62 8.607 13.304 -11.488 1.00 0.00 C ATOM 949 CG TRP A 62 7.274 13.340 -10.798 1.00 0.00 C ATOM 950 CD1 TRP A 62 6.674 14.415 -10.208 1.00 0.00 C ATOM 951 CD2 TRP A 62 6.388 12.236 -10.615 1.00 0.00 C ATOM 952 NE1 TRP A 62 5.469 14.039 -9.658 1.00 0.00 N ATOM 953 CE2 TRP A 62 5.274 12.701 -9.893 1.00 0.00 C ATOM 954 CE3 TRP A 62 6.437 10.897 -10.993 1.00 0.00 C ATOM 955 CZ2 TRP A 62 4.218 11.860 -9.535 1.00 0.00 C ATOM 956 CZ3 TRP A 62 5.395 10.071 -10.640 1.00 0.00 C ATOM 957 CH2 TRP A 62 4.300 10.553 -9.914 1.00 0.00 C ATOM 0 H TRP A 62 7.166 15.219 -13.163 1.00 0.00 H new ATOM 0 HA TRP A 62 9.561 13.556 -13.389 1.00 0.00 H new ATOM 0 HB2 TRP A 62 9.022 12.300 -11.397 1.00 0.00 H new ATOM 0 HB3 TRP A 62 9.288 13.979 -10.970 1.00 0.00 H new ATOM 0 HD1 TRP A 62 7.084 15.414 -10.177 1.00 0.00 H new ATOM 0 HE1 TRP A 62 4.827 14.654 -9.158 1.00 0.00 H new ATOM 0 HE3 TRP A 62 7.277 10.514 -11.553 1.00 0.00 H new ATOM 0 HZ2 TRP A 62 3.369 12.231 -8.979 1.00 0.00 H new ATOM 0 HZ3 TRP A 62 5.423 9.031 -10.929 1.00 0.00 H new ATOM 0 HH2 TRP A 62 3.503 9.875 -9.648 1.00 0.00 H new ATOM 968 N CYS A 63 7.969 11.531 -13.867 1.00 0.00 N ATOM 969 CA CYS A 63 7.101 10.587 -14.533 1.00 0.00 C ATOM 970 C CYS A 63 7.414 9.167 -14.093 1.00 0.00 C ATOM 971 O CYS A 63 8.328 8.933 -13.302 1.00 0.00 O ATOM 972 CB CYS A 63 7.249 10.705 -16.054 1.00 0.00 C ATOM 973 SG CYS A 63 8.797 9.991 -16.697 1.00 0.00 S ATOM 0 H CYS A 63 8.853 11.143 -13.538 1.00 0.00 H new ATOM 0 HA CYS A 63 6.072 10.820 -14.258 1.00 0.00 H new ATOM 0 HB2 CYS A 63 6.404 10.209 -16.532 1.00 0.00 H new ATOM 0 HB3 CYS A 63 7.201 11.757 -16.334 1.00 0.00 H new ATOM 978 N HIS A 64 6.638 8.224 -14.603 1.00 0.00 N ATOM 979 CA HIS A 64 6.844 6.819 -14.305 1.00 0.00 C ATOM 980 C HIS A 64 7.577 6.183 -15.458 1.00 0.00 C ATOM 981 O HIS A 64 7.173 6.337 -16.598 1.00 0.00 O ATOM 982 CB HIS A 64 5.506 6.115 -14.072 1.00 0.00 C ATOM 983 CG HIS A 64 4.753 6.682 -12.914 1.00 0.00 C ATOM 984 ND1 HIS A 64 3.777 7.645 -13.052 1.00 0.00 N ATOM 985 CD2 HIS A 64 4.849 6.430 -11.589 1.00 0.00 C ATOM 986 CE1 HIS A 64 3.308 7.963 -11.862 1.00 0.00 C ATOM 987 NE2 HIS A 64 3.939 7.239 -10.956 1.00 0.00 N ATOM 0 H HIS A 64 5.855 8.410 -15.229 1.00 0.00 H new ATOM 0 HA HIS A 64 7.435 6.723 -13.394 1.00 0.00 H new ATOM 0 HB2 HIS A 64 4.896 6.195 -14.972 1.00 0.00 H new ATOM 0 HB3 HIS A 64 5.683 5.053 -13.901 1.00 0.00 H new ATOM 0 HD2 HIS A 64 5.517 5.724 -11.117 1.00 0.00 H new ATOM 0 HE1 HIS A 64 2.537 8.693 -11.662 1.00 0.00 H new ATOM 0 HE2 HIS A 64 3.777 7.275 -9.950 1.00 0.00 H new ATOM 996 N THR A 65 8.657 5.495 -15.172 1.00 0.00 N ATOM 997 CA THR A 65 9.472 4.922 -16.221 1.00 0.00 C ATOM 998 C THR A 65 8.836 3.638 -16.750 1.00 0.00 C ATOM 999 O THR A 65 8.145 2.924 -16.015 1.00 0.00 O ATOM 1000 CB THR A 65 10.884 4.625 -15.693 1.00 0.00 C ATOM 1001 OG1 THR A 65 10.829 3.552 -14.755 1.00 0.00 O ATOM 1002 CG2 THR A 65 11.472 5.850 -15.013 1.00 0.00 C ATOM 0 H THR A 65 8.992 5.318 -14.225 1.00 0.00 H new ATOM 0 HA THR A 65 9.541 5.642 -17.036 1.00 0.00 H new ATOM 0 HB THR A 65 11.517 4.351 -16.537 1.00 0.00 H new ATOM 0 HG1 THR A 65 11.169 2.734 -15.174 1.00 0.00 H new ATOM 0 HG21 THR A 65 12.472 5.618 -14.646 1.00 0.00 H new ATOM 0 HG22 THR A 65 11.529 6.671 -15.728 1.00 0.00 H new ATOM 0 HG23 THR A 65 10.837 6.141 -14.176 1.00 0.00 H new ATOM 1010 N THR A 66 9.031 3.373 -18.034 1.00 0.00 N ATOM 1011 CA THR A 66 8.584 2.124 -18.637 1.00 0.00 C ATOM 1012 C THR A 66 9.523 0.971 -18.297 1.00 0.00 C ATOM 1013 O THR A 66 9.335 -0.158 -18.752 1.00 0.00 O ATOM 1014 CB THR A 66 8.485 2.256 -20.163 1.00 0.00 C ATOM 1015 OG1 THR A 66 9.691 2.837 -20.676 1.00 0.00 O ATOM 1016 CG2 THR A 66 7.296 3.116 -20.548 1.00 0.00 C ATOM 0 H THR A 66 9.498 4.009 -18.681 1.00 0.00 H new ATOM 0 HA THR A 66 7.598 1.909 -18.226 1.00 0.00 H new ATOM 0 HB THR A 66 8.348 1.263 -20.592 1.00 0.00 H new ATOM 0 HG1 THR A 66 9.863 2.492 -21.577 1.00 0.00 H new ATOM 0 HG21 THR A 66 7.243 3.198 -21.634 1.00 0.00 H new ATOM 0 HG22 THR A 66 6.380 2.659 -20.173 1.00 0.00 H new ATOM 0 HG23 THR A 66 7.410 4.110 -20.114 1.00 0.00 H new ATOM 1024 N ASN A 67 10.530 1.261 -17.489 1.00 0.00 N ATOM 1025 CA ASN A 67 11.526 0.270 -17.112 1.00 0.00 C ATOM 1026 C ASN A 67 11.367 -0.064 -15.643 1.00 0.00 C ATOM 1027 O ASN A 67 11.476 0.814 -14.798 1.00 0.00 O ATOM 1028 CB ASN A 67 12.943 0.795 -17.368 1.00 0.00 C ATOM 1029 CG ASN A 67 13.164 1.216 -18.809 1.00 0.00 C ATOM 1030 OD1 ASN A 67 13.571 0.414 -19.647 1.00 0.00 O ATOM 1031 ND2 ASN A 67 12.907 2.483 -19.105 1.00 0.00 N ATOM 0 H ASN A 67 10.680 2.183 -17.078 1.00 0.00 H new ATOM 0 HA ASN A 67 11.376 -0.624 -17.717 1.00 0.00 H new ATOM 0 HB2 ASN A 67 13.134 1.645 -16.713 1.00 0.00 H new ATOM 0 HB3 ASN A 67 13.665 0.021 -17.106 1.00 0.00 H new ATOM 0 HD21 ASN A 67 13.046 2.823 -20.057 1.00 0.00 H new ATOM 0 HD22 ASN A 67 12.570 3.118 -18.381 1.00 0.00 H new ATOM 1038 N SER A 68 11.125 -1.328 -15.335 1.00 0.00 N ATOM 1039 CA SER A 68 10.885 -1.739 -13.957 1.00 0.00 C ATOM 1040 C SER A 68 12.184 -1.703 -13.148 1.00 0.00 C ATOM 1041 O SER A 68 12.188 -1.939 -11.938 1.00 0.00 O ATOM 1042 CB SER A 68 10.266 -3.138 -13.926 1.00 0.00 C ATOM 1043 OG SER A 68 9.691 -3.422 -12.662 1.00 0.00 O ATOM 0 H SER A 68 11.089 -2.086 -16.016 1.00 0.00 H new ATOM 0 HA SER A 68 10.185 -1.039 -13.501 1.00 0.00 H new ATOM 0 HB2 SER A 68 9.503 -3.217 -14.700 1.00 0.00 H new ATOM 0 HB3 SER A 68 11.030 -3.881 -14.155 1.00 0.00 H new ATOM 0 HG SER A 68 10.230 -3.007 -11.957 1.00 0.00 H new ATOM 1049 N GLN A 69 13.280 -1.375 -13.827 1.00 0.00 N ATOM 1050 CA GLN A 69 14.579 -1.240 -13.188 1.00 0.00 C ATOM 1051 C GLN A 69 14.556 -0.069 -12.212 1.00 0.00 C ATOM 1052 O GLN A 69 15.323 -0.022 -11.251 1.00 0.00 O ATOM 1053 CB GLN A 69 15.656 -0.996 -14.244 1.00 0.00 C ATOM 1054 CG GLN A 69 15.549 -1.912 -15.452 1.00 0.00 C ATOM 1055 CD GLN A 69 16.686 -1.718 -16.434 1.00 0.00 C ATOM 1056 OE1 GLN A 69 17.717 -2.384 -16.345 1.00 0.00 O ATOM 1057 NE2 GLN A 69 16.505 -0.815 -17.386 1.00 0.00 N ATOM 0 H GLN A 69 13.290 -1.197 -14.831 1.00 0.00 H new ATOM 0 HA GLN A 69 14.803 -2.160 -12.648 1.00 0.00 H new ATOM 0 HB2 GLN A 69 15.596 0.040 -14.579 1.00 0.00 H new ATOM 0 HB3 GLN A 69 16.637 -1.127 -13.786 1.00 0.00 H new ATOM 0 HG2 GLN A 69 15.537 -2.949 -15.117 1.00 0.00 H new ATOM 0 HG3 GLN A 69 14.601 -1.729 -15.959 1.00 0.00 H new ATOM 0 HE21 GLN A 69 15.636 -0.283 -17.426 1.00 0.00 H new ATOM 0 HE22 GLN A 69 17.235 -0.652 -18.079 1.00 0.00 H new ATOM 1066 N VAL A 70 13.661 0.871 -12.475 1.00 0.00 N ATOM 1067 CA VAL A 70 13.517 2.065 -11.670 1.00 0.00 C ATOM 1068 C VAL A 70 12.032 2.401 -11.517 1.00 0.00 C ATOM 1069 O VAL A 70 11.212 1.976 -12.330 1.00 0.00 O ATOM 1070 CB VAL A 70 14.288 3.232 -12.329 1.00 0.00 C ATOM 1071 CG1 VAL A 70 13.813 3.461 -13.751 1.00 0.00 C ATOM 1072 CG2 VAL A 70 14.193 4.511 -11.515 1.00 0.00 C ATOM 0 H VAL A 70 13.011 0.822 -13.260 1.00 0.00 H new ATOM 0 HA VAL A 70 13.936 1.897 -10.678 1.00 0.00 H new ATOM 0 HB VAL A 70 15.339 2.946 -12.358 1.00 0.00 H new ATOM 0 HG11 VAL A 70 14.371 4.287 -14.192 1.00 0.00 H new ATOM 0 HG12 VAL A 70 13.976 2.558 -14.339 1.00 0.00 H new ATOM 0 HG13 VAL A 70 12.750 3.703 -13.745 1.00 0.00 H new ATOM 0 HG21 VAL A 70 14.749 5.303 -12.016 1.00 0.00 H new ATOM 0 HG22 VAL A 70 13.148 4.805 -11.421 1.00 0.00 H new ATOM 0 HG23 VAL A 70 14.614 4.343 -10.524 1.00 0.00 H new ATOM 1082 N ARG A 71 11.675 3.126 -10.472 1.00 0.00 N ATOM 1083 CA ARG A 71 10.288 3.469 -10.234 1.00 0.00 C ATOM 1084 C ARG A 71 9.923 4.735 -11.015 1.00 0.00 C ATOM 1085 O ARG A 71 9.751 4.695 -12.238 1.00 0.00 O ATOM 1086 CB ARG A 71 10.065 3.647 -8.730 1.00 0.00 C ATOM 1087 CG ARG A 71 8.619 3.849 -8.305 1.00 0.00 C ATOM 1088 CD ARG A 71 8.535 3.983 -6.794 1.00 0.00 C ATOM 1089 NE ARG A 71 9.679 4.729 -6.265 1.00 0.00 N ATOM 1090 CZ ARG A 71 10.151 4.600 -5.030 1.00 0.00 C ATOM 1091 NH1 ARG A 71 9.493 3.873 -4.137 1.00 0.00 N1+ ATOM 1092 NH2 ARG A 71 11.274 5.222 -4.687 1.00 0.00 N ATOM 0 H ARG A 71 12.327 3.488 -9.776 1.00 0.00 H new ATOM 0 HA ARG A 71 9.637 2.668 -10.584 1.00 0.00 H new ATOM 0 HB2 ARG A 71 10.458 2.770 -8.215 1.00 0.00 H new ATOM 0 HB3 ARG A 71 10.648 4.503 -8.392 1.00 0.00 H new ATOM 0 HG2 ARG A 71 8.213 4.742 -8.781 1.00 0.00 H new ATOM 0 HG3 ARG A 71 8.013 3.007 -8.638 1.00 0.00 H new ATOM 0 HD2 ARG A 71 7.609 4.490 -6.522 1.00 0.00 H new ATOM 0 HD3 ARG A 71 8.501 2.993 -6.340 1.00 0.00 H new ATOM 0 HE ARG A 71 10.144 5.391 -6.886 1.00 0.00 H new ATOM 0 HH11 ARG A 71 8.622 3.411 -4.398 1.00 0.00 H new ATOM 0 HH12 ARG A 71 9.858 3.776 -3.190 1.00 0.00 H new ATOM 0 HH21 ARG A 71 11.769 5.795 -5.371 1.00 0.00 H new ATOM 0 HH22 ARG A 71 11.641 5.127 -3.740 1.00 0.00 H new ATOM 1106 N TRP A 72 9.790 5.843 -10.309 1.00 0.00 N ATOM 1107 CA TRP A 72 9.563 7.128 -10.945 1.00 0.00 C ATOM 1108 C TRP A 72 10.888 7.866 -11.119 1.00 0.00 C ATOM 1109 O TRP A 72 11.878 7.524 -10.473 1.00 0.00 O ATOM 1110 CB TRP A 72 8.557 7.966 -10.151 1.00 0.00 C ATOM 1111 CG TRP A 72 9.011 8.349 -8.779 1.00 0.00 C ATOM 1112 CD1 TRP A 72 9.133 7.537 -7.691 1.00 0.00 C ATOM 1113 CD2 TRP A 72 9.384 9.656 -8.351 1.00 0.00 C ATOM 1114 NE1 TRP A 72 9.557 8.263 -6.610 1.00 0.00 N ATOM 1115 CE2 TRP A 72 9.718 9.569 -6.989 1.00 0.00 C ATOM 1116 CE3 TRP A 72 9.468 10.893 -8.989 1.00 0.00 C ATOM 1117 CZ2 TRP A 72 10.130 10.675 -6.253 1.00 0.00 C ATOM 1118 CZ3 TRP A 72 9.877 11.991 -8.259 1.00 0.00 C ATOM 1119 CH2 TRP A 72 10.202 11.877 -6.903 1.00 0.00 C ATOM 0 H TRP A 72 9.836 5.879 -9.291 1.00 0.00 H new ATOM 0 HA TRP A 72 9.133 6.958 -11.932 1.00 0.00 H new ATOM 0 HB2 TRP A 72 8.336 8.874 -10.713 1.00 0.00 H new ATOM 0 HB3 TRP A 72 7.624 7.408 -10.068 1.00 0.00 H new ATOM 0 HD1 TRP A 72 8.926 6.477 -7.683 1.00 0.00 H new ATOM 0 HE1 TRP A 72 9.725 7.892 -5.675 1.00 0.00 H new ATOM 0 HE3 TRP A 72 9.218 10.990 -10.035 1.00 0.00 H new ATOM 0 HZ2 TRP A 72 10.384 10.588 -5.207 1.00 0.00 H new ATOM 0 HZ3 TRP A 72 9.947 12.954 -8.743 1.00 0.00 H new ATOM 0 HH2 TRP A 72 10.516 12.755 -6.358 1.00 0.00 H new ATOM 1130 N GLU A 73 10.896 8.877 -11.973 1.00 0.00 N ATOM 1131 CA GLU A 73 12.108 9.636 -12.265 1.00 0.00 C ATOM 1132 C GLU A 73 11.757 11.086 -12.561 1.00 0.00 C ATOM 1133 O GLU A 73 10.673 11.374 -13.069 1.00 0.00 O ATOM 1134 CB GLU A 73 12.826 9.030 -13.474 1.00 0.00 C ATOM 1135 CG GLU A 73 13.708 7.841 -13.158 1.00 0.00 C ATOM 1136 CD GLU A 73 15.143 8.231 -12.880 1.00 0.00 C ATOM 1137 OE1 GLU A 73 15.405 8.885 -11.852 1.00 0.00 O1- ATOM 1138 OE2 GLU A 73 16.024 7.874 -13.696 1.00 0.00 O1- ATOM 0 H GLU A 73 10.071 9.195 -12.481 1.00 0.00 H new ATOM 0 HA GLU A 73 12.764 9.594 -11.396 1.00 0.00 H new ATOM 0 HB2 GLU A 73 12.079 8.726 -14.207 1.00 0.00 H new ATOM 0 HB3 GLU A 73 13.436 9.803 -13.942 1.00 0.00 H new ATOM 0 HG2 GLU A 73 13.305 7.316 -12.292 1.00 0.00 H new ATOM 0 HG3 GLU A 73 13.682 7.143 -13.995 1.00 0.00 H new ATOM 1145 N TYR A 74 12.671 11.989 -12.230 1.00 0.00 N ATOM 1146 CA TYR A 74 12.508 13.402 -12.547 1.00 0.00 C ATOM 1147 C TYR A 74 12.897 13.666 -13.994 1.00 0.00 C ATOM 1148 O TYR A 74 13.474 12.804 -14.654 1.00 0.00 O ATOM 1149 CB TYR A 74 13.381 14.270 -11.638 1.00 0.00 C ATOM 1150 CG TYR A 74 12.896 14.382 -10.210 1.00 0.00 C ATOM 1151 CD1 TYR A 74 11.733 15.078 -9.899 1.00 0.00 C ATOM 1152 CD2 TYR A 74 13.615 13.807 -9.172 1.00 0.00 C ATOM 1153 CE1 TYR A 74 11.303 15.199 -8.590 1.00 0.00 C ATOM 1154 CE2 TYR A 74 13.191 13.919 -7.863 1.00 0.00 C ATOM 1155 CZ TYR A 74 12.037 14.617 -7.577 1.00 0.00 C ATOM 1156 OH TYR A 74 11.613 14.730 -6.274 1.00 0.00 O ATOM 0 H TYR A 74 13.537 11.766 -11.740 1.00 0.00 H new ATOM 0 HA TYR A 74 11.460 13.658 -12.391 1.00 0.00 H new ATOM 0 HB2 TYR A 74 14.392 13.863 -11.632 1.00 0.00 H new ATOM 0 HB3 TYR A 74 13.443 15.271 -12.065 1.00 0.00 H new ATOM 0 HD1 TYR A 74 11.157 15.531 -10.692 1.00 0.00 H new ATOM 0 HD2 TYR A 74 14.522 13.263 -9.392 1.00 0.00 H new ATOM 0 HE1 TYR A 74 10.399 15.745 -8.363 1.00 0.00 H new ATOM 0 HE2 TYR A 74 13.760 13.462 -7.067 1.00 0.00 H new ATOM 0 HH TYR A 74 12.241 14.263 -5.684 1.00 0.00 H new ATOM 1166 N CYS A 75 12.591 14.859 -14.476 1.00 0.00 N ATOM 1167 CA CYS A 75 12.999 15.270 -15.813 1.00 0.00 C ATOM 1168 C CYS A 75 13.638 16.652 -15.760 1.00 0.00 C ATOM 1169 O CYS A 75 13.133 17.555 -15.092 1.00 0.00 O ATOM 1170 CB CYS A 75 11.807 15.308 -16.767 1.00 0.00 C ATOM 1171 SG CYS A 75 10.738 13.840 -16.727 1.00 0.00 S ATOM 0 H CYS A 75 12.061 15.562 -13.962 1.00 0.00 H new ATOM 0 HA CYS A 75 13.719 14.540 -16.181 1.00 0.00 H new ATOM 0 HB2 CYS A 75 11.203 16.184 -16.533 1.00 0.00 H new ATOM 0 HB3 CYS A 75 12.179 15.439 -17.783 1.00 0.00 H new ATOM 1176 N LYS A 76 14.736 16.827 -16.473 1.00 0.00 N ATOM 1177 CA LYS A 76 15.425 18.104 -16.473 1.00 0.00 C ATOM 1178 C LYS A 76 14.892 18.994 -17.583 1.00 0.00 C ATOM 1179 O LYS A 76 15.351 18.938 -18.727 1.00 0.00 O ATOM 1180 CB LYS A 76 16.938 17.925 -16.608 1.00 0.00 C ATOM 1181 CG LYS A 76 17.689 19.244 -16.706 1.00 0.00 C ATOM 1182 CD LYS A 76 19.190 19.036 -16.716 1.00 0.00 C ATOM 1183 CE LYS A 76 19.716 18.669 -15.338 1.00 0.00 C ATOM 1184 NZ LYS A 76 21.169 18.365 -15.365 1.00 0.00 N1+ ATOM 0 H LYS A 76 15.166 16.108 -17.054 1.00 0.00 H new ATOM 0 HA LYS A 76 15.233 18.586 -15.514 1.00 0.00 H new ATOM 0 HB2 LYS A 76 17.310 17.365 -15.750 1.00 0.00 H new ATOM 0 HB3 LYS A 76 17.149 17.327 -17.494 1.00 0.00 H new ATOM 0 HG2 LYS A 76 17.388 19.767 -17.614 1.00 0.00 H new ATOM 0 HG3 LYS A 76 17.416 19.882 -15.865 1.00 0.00 H new ATOM 0 HD2 LYS A 76 19.443 18.247 -17.424 1.00 0.00 H new ATOM 0 HD3 LYS A 76 19.681 19.945 -17.063 1.00 0.00 H new ATOM 0 HE2 LYS A 76 19.530 19.491 -14.647 1.00 0.00 H new ATOM 0 HE3 LYS A 76 19.171 17.804 -14.959 1.00 0.00 H new ATOM 0 HZ1 LYS A 76 21.490 18.119 -14.407 1.00 0.00 H new ATOM 0 HZ2 LYS A 76 21.344 17.564 -16.005 1.00 0.00 H new ATOM 0 HZ3 LYS A 76 21.692 19.198 -15.702 1.00 0.00 H new ATOM 1198 N ILE A 77 13.889 19.777 -17.237 1.00 0.00 N ATOM 1199 CA ILE A 77 13.360 20.787 -18.137 1.00 0.00 C ATOM 1200 C ILE A 77 14.267 22.022 -18.053 1.00 0.00 C ATOM 1201 O ILE A 77 14.909 22.225 -17.023 1.00 0.00 O ATOM 1202 CB ILE A 77 11.900 21.156 -17.744 1.00 0.00 C ATOM 1203 CG1 ILE A 77 11.054 19.894 -17.531 1.00 0.00 C ATOM 1204 CG2 ILE A 77 11.239 22.051 -18.780 1.00 0.00 C ATOM 1205 CD1 ILE A 77 11.173 18.859 -18.630 1.00 0.00 C ATOM 0 H ILE A 77 13.420 19.733 -16.332 1.00 0.00 H new ATOM 0 HA ILE A 77 13.341 20.405 -19.158 1.00 0.00 H new ATOM 0 HB ILE A 77 11.957 21.711 -16.807 1.00 0.00 H new ATOM 0 HG12 ILE A 77 11.343 19.435 -16.586 1.00 0.00 H new ATOM 0 HG13 ILE A 77 10.008 20.186 -17.437 1.00 0.00 H new ATOM 0 HG21 ILE A 77 10.222 22.283 -18.464 1.00 0.00 H new ATOM 0 HG22 ILE A 77 11.808 22.975 -18.878 1.00 0.00 H new ATOM 0 HG23 ILE A 77 11.212 21.537 -19.741 1.00 0.00 H new ATOM 0 HD11 ILE A 77 10.541 18.003 -18.394 1.00 0.00 H new ATOM 0 HD12 ILE A 77 10.854 19.295 -19.577 1.00 0.00 H new ATOM 0 HD13 ILE A 77 12.210 18.533 -18.712 1.00 0.00 H new ATOM 1217 N PRO A 78 14.376 22.843 -19.126 1.00 0.00 N ATOM 1218 CA PRO A 78 15.148 24.098 -19.085 1.00 0.00 C ATOM 1219 C PRO A 78 14.622 25.049 -18.009 1.00 0.00 C ATOM 1220 O PRO A 78 13.829 24.667 -17.162 1.00 0.00 O ATOM 1221 CB PRO A 78 14.934 24.693 -20.481 1.00 0.00 C ATOM 1222 CG PRO A 78 14.594 23.528 -21.335 1.00 0.00 C ATOM 1223 CD PRO A 78 13.784 22.625 -20.455 1.00 0.00 C ATOM 0 HA PRO A 78 16.197 23.933 -18.840 1.00 0.00 H new ATOM 0 HB2 PRO A 78 14.132 25.431 -20.479 1.00 0.00 H new ATOM 0 HB3 PRO A 78 15.831 25.199 -20.839 1.00 0.00 H new ATOM 0 HG2 PRO A 78 14.027 23.835 -22.214 1.00 0.00 H new ATOM 0 HG3 PRO A 78 15.493 23.027 -21.695 1.00 0.00 H new ATOM 0 HD2 PRO A 78 12.726 22.886 -20.474 1.00 0.00 H new ATOM 0 HD3 PRO A 78 13.861 21.583 -20.765 1.00 0.00 H new