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= -0.0497 K(o=-5.9,f=-6.8!) USER MOD Set 1.2: A 59 HIS : no HD1:sc= -5.86! C(o=-5.9!,f=-6.5!) USER MOD Set 2.1: A 34 CYS SG : rot -167:sc= -0.295 USER MOD Set 2.2: A 37 CYS SG : rot 180:sc= 0.193 USER MOD Set 2.3: A 55 CYS SG : rot -128:sc= 0.22 USER MOD Set 2.4: A 58 CYS SG : rot 86:sc= 0.954 USER MOD Set 3.1: A 8 CYS SG : rot 140:sc= -0.548 USER MOD Set 3.2: A 11 CYS SG : rot -44:sc= 0.214 USER MOD Set 3.3: A 28 HIS : no HE2:sc= -1.51 X(o=-2.2,f=-2.7) USER MOD Set 3.4: A 31 CYS SG : rot -175:sc= -0.331 USER MOD Single : A 9 HIS : no HD1:sc= -0.0145 X(o=-0.015,f=-0.12) USER MOD Single : A 10 GLN : amide:sc= -0.198 K(o=-0.2,f=-1.7) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 MET CE :methyl -174:sc= -0.814 (180deg=-0.948) USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 ASN : amide:sc= -3.09! C(o=-3.1!,f=-3.3!) USER MOD Single : A 26 SER OG : rot 32:sc= -0.048 USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=-0.015) USER MOD Single : A 48 LYS NZ :NH3+ -164:sc=-0.00277 (180deg=-0.0921) USER MOD Single : A 53 HIS : no HE2:sc= -5.5! C(o=-5.5!,f=-8.1!) USER MOD Single : A 60 ASN :FLIP amide:sc= -1.16 F(o=-2.4!,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -16.842 -1.388 -1.942 1.00 0.00 N ATOM 60 CA GLY A 7 -16.505 -0.479 -0.862 1.00 0.00 C ATOM 61 C GLY A 7 -15.044 -0.568 -0.465 1.00 0.00 C ATOM 62 O GLY A 7 -14.433 -1.633 -0.553 1.00 0.00 O ATOM 0 HA2 GLY A 7 -16.734 0.542 -1.166 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -17.128 -0.702 0.004 1.00 0.00 H new ATOM 66 N CYS A 8 -14.483 0.554 -0.027 1.00 0.00 N ATOM 67 CA CYS A 8 -13.085 0.600 0.384 1.00 0.00 C ATOM 68 C CYS A 8 -12.823 -0.368 1.534 1.00 0.00 C ATOM 69 O CYS A 8 -13.660 -0.536 2.421 1.00 0.00 O ATOM 70 CB CYS A 8 -12.701 2.021 0.801 1.00 0.00 C ATOM 71 SG CYS A 8 -11.107 2.134 1.676 1.00 0.00 S ATOM 0 H CYS A 8 -14.975 1.444 0.052 1.00 0.00 H new ATOM 0 HA CYS A 8 -12.473 0.300 -0.466 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -12.661 2.651 -0.088 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -13.485 2.424 1.442 1.00 0.00 H new ATOM 0 HG CYS A 8 -10.465 3.191 1.274 1.00 0.00 H new ATOM 76 N HIS A 9 -11.655 -1.003 1.512 1.00 0.00 N ATOM 77 CA HIS A 9 -11.282 -1.954 2.553 1.00 0.00 C ATOM 78 C HIS A 9 -10.522 -1.258 3.677 1.00 0.00 C ATOM 79 O HIS A 9 -10.711 -1.571 4.852 1.00 0.00 O ATOM 80 CB HIS A 9 -10.429 -3.078 1.964 1.00 0.00 C ATOM 81 CG HIS A 9 -10.285 -4.259 2.873 1.00 0.00 C ATOM 82 ND1 HIS A 9 -11.355 -4.860 3.503 1.00 0.00 N ATOM 83 CD2 HIS A 9 -9.187 -4.952 3.257 1.00 0.00 C ATOM 84 CE1 HIS A 9 -10.921 -5.870 4.235 1.00 0.00 C ATOM 85 NE2 HIS A 9 -9.609 -5.948 4.103 1.00 0.00 N ATOM 0 H HIS A 9 -10.951 -0.876 0.785 1.00 0.00 H new ATOM 0 HA HIS A 9 -12.196 -2.380 2.966 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -10.873 -3.405 1.024 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -9.439 -2.687 1.730 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -8.169 -4.758 2.954 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -11.535 -6.522 4.839 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -9.007 -6.636 4.556 1.00 0.00 H new ATOM 94 N GLN A 10 -9.662 -0.314 3.308 1.00 0.00 N ATOM 95 CA GLN A 10 -8.873 0.425 4.286 1.00 0.00 C ATOM 96 C GLN A 10 -9.748 0.913 5.436 1.00 0.00 C ATOM 97 O GLN A 10 -9.654 0.414 6.557 1.00 0.00 O ATOM 98 CB GLN A 10 -8.177 1.613 3.619 1.00 0.00 C ATOM 99 CG GLN A 10 -7.410 2.493 4.593 1.00 0.00 C ATOM 100 CD GLN A 10 -6.165 1.818 5.134 1.00 0.00 C ATOM 101 OE1 GLN A 10 -6.246 0.802 5.824 1.00 0.00 O ATOM 102 NE2 GLN A 10 -5.003 2.382 4.823 1.00 0.00 N ATOM 0 H GLN A 10 -9.494 -0.043 2.339 1.00 0.00 H new ATOM 0 HA GLN A 10 -8.118 -0.249 4.690 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -7.490 1.241 2.859 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -8.923 2.219 3.105 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -7.128 3.420 4.094 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -8.062 2.763 5.424 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -4.983 3.224 4.248 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -4.131 1.973 5.159 1.00 0.00 H new ATOM 111 N CYS A 11 -10.600 1.892 5.149 1.00 0.00 N ATOM 112 CA CYS A 11 -11.492 2.450 6.159 1.00 0.00 C ATOM 113 C CYS A 11 -12.796 1.660 6.227 1.00 0.00 C ATOM 114 O CYS A 11 -13.307 1.378 7.311 1.00 0.00 O ATOM 115 CB CYS A 11 -11.789 3.919 5.852 1.00 0.00 C ATOM 116 SG CYS A 11 -12.643 4.190 4.266 1.00 0.00 S ATOM 0 H CYS A 11 -10.691 2.315 4.225 1.00 0.00 H new ATOM 0 HA CYS A 11 -10.994 2.382 7.126 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -12.399 4.331 6.656 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -10.851 4.475 5.847 1.00 0.00 H new ATOM 0 HG CYS A 11 -12.091 3.456 3.345 1.00 0.00 H new ATOM 121 N GLY A 12 -13.329 1.305 5.062 1.00 0.00 N ATOM 122 CA GLY A 12 -14.568 0.552 5.012 1.00 0.00 C ATOM 123 C GLY A 12 -15.680 1.309 4.314 1.00 0.00 C ATOM 124 O GLY A 12 -16.475 0.722 3.581 1.00 0.00 O ATOM 0 H GLY A 12 -12.925 1.526 4.152 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -14.395 -0.392 4.495 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -14.881 0.307 6.027 1.00 0.00 H new ATOM 128 N GLU A 13 -15.737 2.618 4.542 1.00 0.00 N ATOM 129 CA GLU A 13 -16.762 3.456 3.931 1.00 0.00 C ATOM 130 C GLU A 13 -16.921 3.127 2.450 1.00 0.00 C ATOM 131 O GLU A 13 -15.979 2.678 1.797 1.00 0.00 O ATOM 132 CB GLU A 13 -16.410 4.935 4.101 1.00 0.00 C ATOM 133 CG GLU A 13 -16.215 5.352 5.549 1.00 0.00 C ATOM 134 CD GLU A 13 -17.528 5.574 6.274 1.00 0.00 C ATOM 135 OE1 GLU A 13 -18.180 6.608 6.018 1.00 0.00 O ATOM 136 OE2 GLU A 13 -17.905 4.714 7.098 1.00 0.00 O ATOM 0 H GLU A 13 -15.086 3.120 5.145 1.00 0.00 H new ATOM 0 HA GLU A 13 -17.708 3.255 4.434 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -15.498 5.149 3.544 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -17.202 5.541 3.661 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -15.642 4.585 6.070 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -15.626 6.269 5.583 1.00 0.00 H new ATOM 143 N PHE A 14 -18.121 3.353 1.925 1.00 0.00 N ATOM 144 CA PHE A 14 -18.406 3.079 0.521 1.00 0.00 C ATOM 145 C PHE A 14 -17.761 4.129 -0.379 1.00 0.00 C ATOM 146 O PHE A 14 -17.758 5.318 -0.060 1.00 0.00 O ATOM 147 CB PHE A 14 -19.917 3.045 0.283 1.00 0.00 C ATOM 148 CG PHE A 14 -20.306 2.369 -1.001 1.00 0.00 C ATOM 149 CD1 PHE A 14 -20.172 0.998 -1.145 1.00 0.00 C ATOM 150 CD2 PHE A 14 -20.805 3.105 -2.063 1.00 0.00 C ATOM 151 CE1 PHE A 14 -20.529 0.373 -2.325 1.00 0.00 C ATOM 152 CE2 PHE A 14 -21.164 2.486 -3.246 1.00 0.00 C ATOM 153 CZ PHE A 14 -21.027 1.118 -3.377 1.00 0.00 C ATOM 0 H PHE A 14 -18.912 3.725 2.451 1.00 0.00 H new ATOM 0 HA PHE A 14 -17.984 2.105 0.273 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -20.396 2.530 1.115 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -20.299 4.066 0.277 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -19.784 0.411 -0.326 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -20.915 4.175 -1.966 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -20.419 -0.697 -2.425 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -21.551 3.072 -4.067 1.00 0.00 H new ATOM 0 HZ PHE A 14 -21.308 0.632 -4.299 1.00 0.00 H new ATOM 163 N ILE A 15 -17.214 3.679 -1.504 1.00 0.00 N ATOM 164 CA ILE A 15 -16.567 4.579 -2.450 1.00 0.00 C ATOM 165 C ILE A 15 -17.567 5.121 -3.466 1.00 0.00 C ATOM 166 O ILE A 15 -18.353 4.368 -4.041 1.00 0.00 O ATOM 167 CB ILE A 15 -15.420 3.876 -3.201 1.00 0.00 C ATOM 168 CG1 ILE A 15 -14.519 3.130 -2.215 1.00 0.00 C ATOM 169 CG2 ILE A 15 -14.615 4.887 -4.003 1.00 0.00 C ATOM 170 CD1 ILE A 15 -13.714 2.020 -2.855 1.00 0.00 C ATOM 0 H ILE A 15 -17.206 2.698 -1.782 1.00 0.00 H new ATOM 0 HA ILE A 15 -16.158 5.406 -1.869 1.00 0.00 H new ATOM 0 HB ILE A 15 -15.848 3.151 -3.893 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -13.837 3.841 -1.749 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -15.134 2.710 -1.419 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -13.808 4.376 -4.528 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -15.265 5.378 -4.727 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -14.194 5.633 -3.329 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -13.098 1.534 -2.098 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -14.390 1.288 -3.297 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -13.073 2.437 -3.632 1.00 0.00 H new ATOM 182 N ILE A 16 -17.531 6.432 -3.683 1.00 0.00 N ATOM 183 CA ILE A 16 -18.432 7.074 -4.631 1.00 0.00 C ATOM 184 C ILE A 16 -17.673 8.016 -5.559 1.00 0.00 C ATOM 185 O ILE A 16 -17.177 9.058 -5.132 1.00 0.00 O ATOM 186 CB ILE A 16 -19.539 7.864 -3.909 1.00 0.00 C ATOM 187 CG1 ILE A 16 -20.165 7.013 -2.803 1.00 0.00 C ATOM 188 CG2 ILE A 16 -20.600 8.317 -4.901 1.00 0.00 C ATOM 189 CD1 ILE A 16 -21.139 7.774 -1.932 1.00 0.00 C ATOM 0 H ILE A 16 -16.887 7.070 -3.215 1.00 0.00 H new ATOM 0 HA ILE A 16 -18.890 6.279 -5.220 1.00 0.00 H new ATOM 0 HB ILE A 16 -19.095 8.749 -3.453 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -20.680 6.166 -3.256 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -19.372 6.606 -2.176 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -21.376 8.874 -4.375 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -20.143 8.956 -5.656 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -21.043 7.446 -5.383 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -21.543 7.108 -1.170 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -20.624 8.605 -1.451 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -21.953 8.159 -2.547 1.00 0.00 H new ATOM 201 N GLY A 17 -17.587 7.643 -6.832 1.00 0.00 N ATOM 202 CA GLY A 17 -16.889 8.467 -7.802 1.00 0.00 C ATOM 203 C GLY A 17 -15.643 7.794 -8.344 1.00 0.00 C ATOM 204 O GLY A 17 -15.628 7.328 -9.483 1.00 0.00 O ATOM 0 H GLY A 17 -17.988 6.785 -7.209 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -17.561 8.699 -8.628 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -16.614 9.415 -7.339 1.00 0.00 H new ATOM 208 N ARG A 18 -14.596 7.744 -7.527 1.00 0.00 N ATOM 209 CA ARG A 18 -13.340 7.126 -7.933 1.00 0.00 C ATOM 210 C ARG A 18 -13.026 5.911 -7.064 1.00 0.00 C ATOM 211 O ARG A 18 -12.925 6.018 -5.842 1.00 0.00 O ATOM 212 CB ARG A 18 -12.197 8.138 -7.844 1.00 0.00 C ATOM 213 CG ARG A 18 -10.817 7.501 -7.853 1.00 0.00 C ATOM 214 CD ARG A 18 -9.784 8.418 -8.489 1.00 0.00 C ATOM 215 NE ARG A 18 -8.681 7.669 -9.087 1.00 0.00 N ATOM 216 CZ ARG A 18 -7.928 8.136 -10.076 1.00 0.00 C ATOM 217 NH1 ARG A 18 -8.156 9.342 -10.576 1.00 0.00 N ATOM 218 NH2 ARG A 18 -6.943 7.395 -10.567 1.00 0.00 N ATOM 0 H ARG A 18 -14.593 8.124 -6.580 1.00 0.00 H new ATOM 0 HA ARG A 18 -13.444 6.795 -8.966 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -12.272 8.833 -8.680 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -12.312 8.723 -6.932 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -10.517 7.266 -6.832 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -10.854 6.558 -8.399 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -10.264 9.029 -9.254 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -9.392 9.100 -7.735 1.00 0.00 H new ATOM 0 HE ARG A 18 -8.479 6.737 -8.725 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -8.912 9.915 -10.201 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -7.575 9.697 -11.336 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -6.764 6.466 -10.185 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -6.365 7.754 -11.327 1.00 0.00 H new ATOM 232 N VAL A 19 -12.874 4.756 -7.704 1.00 0.00 N ATOM 233 CA VAL A 19 -12.572 3.521 -6.990 1.00 0.00 C ATOM 234 C VAL A 19 -11.211 2.969 -7.399 1.00 0.00 C ATOM 235 O VAL A 19 -10.978 2.669 -8.571 1.00 0.00 O ATOM 236 CB VAL A 19 -13.646 2.447 -7.246 1.00 0.00 C ATOM 237 CG1 VAL A 19 -13.106 1.063 -6.923 1.00 0.00 C ATOM 238 CG2 VAL A 19 -14.898 2.743 -6.434 1.00 0.00 C ATOM 0 H VAL A 19 -12.955 4.650 -8.715 1.00 0.00 H new ATOM 0 HA VAL A 19 -12.559 3.765 -5.928 1.00 0.00 H new ATOM 0 HB VAL A 19 -13.912 2.468 -8.303 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -13.879 0.318 -7.110 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -12.241 0.854 -7.552 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -12.810 1.023 -5.875 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -15.647 1.975 -6.627 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -14.650 2.750 -5.373 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -15.296 3.717 -6.720 1.00 0.00 H new ATOM 248 N ILE A 20 -10.316 2.837 -6.426 1.00 0.00 N ATOM 249 CA ILE A 20 -8.978 2.319 -6.685 1.00 0.00 C ATOM 250 C ILE A 20 -8.924 0.808 -6.485 1.00 0.00 C ATOM 251 O ILE A 20 -8.923 0.320 -5.354 1.00 0.00 O ATOM 252 CB ILE A 20 -7.931 2.984 -5.772 1.00 0.00 C ATOM 253 CG1 ILE A 20 -8.174 4.493 -5.695 1.00 0.00 C ATOM 254 CG2 ILE A 20 -6.526 2.694 -6.278 1.00 0.00 C ATOM 255 CD1 ILE A 20 -7.792 5.232 -6.958 1.00 0.00 C ATOM 0 H ILE A 20 -10.493 3.081 -5.452 1.00 0.00 H new ATOM 0 HA ILE A 20 -8.745 2.554 -7.724 1.00 0.00 H new ATOM 0 HB ILE A 20 -8.028 2.567 -4.769 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -9.228 4.673 -5.483 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -7.607 4.902 -4.859 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -5.797 3.171 -5.622 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -6.357 1.617 -6.286 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -6.415 3.086 -7.289 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -7.991 6.296 -6.831 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -6.731 5.083 -7.160 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -8.378 4.850 -7.794 1.00 0.00 H new ATOM 267 N LYS A 21 -8.879 0.072 -7.590 1.00 0.00 N ATOM 268 CA LYS A 21 -8.822 -1.384 -7.537 1.00 0.00 C ATOM 269 C LYS A 21 -7.403 -1.863 -7.247 1.00 0.00 C ATOM 270 O LYS A 21 -6.492 -1.656 -8.048 1.00 0.00 O ATOM 271 CB LYS A 21 -9.314 -1.982 -8.858 1.00 0.00 C ATOM 272 CG LYS A 21 -10.823 -1.932 -9.024 1.00 0.00 C ATOM 273 CD LYS A 21 -11.486 -3.180 -8.464 1.00 0.00 C ATOM 274 CE LYS A 21 -12.904 -2.893 -7.993 1.00 0.00 C ATOM 275 NZ LYS A 21 -13.771 -4.100 -8.080 1.00 0.00 N ATOM 0 H LYS A 21 -8.881 0.460 -8.533 1.00 0.00 H new ATOM 0 HA LYS A 21 -9.472 -1.719 -6.729 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -8.848 -1.447 -9.685 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -8.984 -3.019 -8.923 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -11.217 -1.051 -8.518 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -11.071 -1.830 -10.081 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -11.505 -3.957 -9.228 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -10.896 -3.565 -7.632 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -12.880 -2.537 -6.963 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -13.333 -2.093 -8.597 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -14.729 -3.864 -7.750 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -13.815 -4.426 -9.067 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -13.376 -4.855 -7.484 1.00 0.00 H new ATOM 289 N ALA A 22 -7.224 -2.505 -6.097 1.00 0.00 N ATOM 290 CA ALA A 22 -5.917 -3.017 -5.704 1.00 0.00 C ATOM 291 C ALA A 22 -6.055 -4.222 -4.780 1.00 0.00 C ATOM 292 O ALA A 22 -7.134 -4.493 -4.255 1.00 0.00 O ATOM 293 CB ALA A 22 -5.104 -1.922 -5.029 1.00 0.00 C ATOM 0 H ALA A 22 -7.967 -2.683 -5.422 1.00 0.00 H new ATOM 0 HA ALA A 22 -5.394 -3.341 -6.604 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -4.130 -2.317 -4.740 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -4.968 -1.091 -5.721 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -5.631 -1.572 -4.141 1.00 0.00 H new ATOM 299 N MET A 23 -4.955 -4.942 -4.586 1.00 0.00 N ATOM 300 CA MET A 23 -4.954 -6.118 -3.724 1.00 0.00 C ATOM 301 C MET A 23 -6.243 -6.916 -3.892 1.00 0.00 C ATOM 302 O MET A 23 -6.726 -7.538 -2.947 1.00 0.00 O ATOM 303 CB MET A 23 -4.782 -5.705 -2.261 1.00 0.00 C ATOM 304 CG MET A 23 -3.565 -4.828 -2.016 1.00 0.00 C ATOM 305 SD MET A 23 -3.017 -4.866 -0.299 1.00 0.00 S ATOM 306 CE MET A 23 -1.518 -5.835 -0.443 1.00 0.00 C ATOM 0 H MET A 23 -4.053 -4.732 -5.014 1.00 0.00 H new ATOM 0 HA MET A 23 -4.116 -6.751 -4.015 1.00 0.00 H new ATOM 0 HB2 MET A 23 -5.675 -5.172 -1.935 1.00 0.00 H new ATOM 0 HB3 MET A 23 -4.703 -6.601 -1.646 1.00 0.00 H new ATOM 0 HG2 MET A 23 -2.750 -5.156 -2.661 1.00 0.00 H new ATOM 0 HG3 MET A 23 -3.800 -3.801 -2.296 1.00 0.00 H new ATOM 0 HE1 MET A 23 -1.119 -6.037 0.551 1.00 0.00 H new ATOM 0 HE2 MET A 23 -1.741 -6.777 -0.943 1.00 0.00 H new ATOM 0 HE3 MET A 23 -0.781 -5.281 -1.024 1.00 0.00 H new ATOM 316 N ASN A 24 -6.795 -6.892 -5.100 1.00 0.00 N ATOM 317 CA ASN A 24 -8.030 -7.613 -5.391 1.00 0.00 C ATOM 318 C ASN A 24 -9.186 -7.068 -4.558 1.00 0.00 C ATOM 319 O ASN A 24 -9.969 -7.830 -3.991 1.00 0.00 O ATOM 320 CB ASN A 24 -7.849 -9.107 -5.117 1.00 0.00 C ATOM 321 CG ASN A 24 -7.234 -9.841 -6.293 1.00 0.00 C ATOM 322 OD1 ASN A 24 -6.075 -10.253 -6.245 1.00 0.00 O ATOM 323 ND2 ASN A 24 -8.010 -10.006 -7.358 1.00 0.00 N ATOM 0 H ASN A 24 -6.408 -6.382 -5.894 1.00 0.00 H new ATOM 0 HA ASN A 24 -8.266 -7.470 -6.446 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -7.216 -9.238 -4.239 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -8.817 -9.550 -4.882 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -7.651 -10.491 -8.180 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -8.965 -9.648 -7.354 1.00 0.00 H new ATOM 330 N ASN A 25 -9.288 -5.745 -4.491 1.00 0.00 N ATOM 331 CA ASN A 25 -10.349 -5.098 -3.728 1.00 0.00 C ATOM 332 C ASN A 25 -10.425 -3.610 -4.056 1.00 0.00 C ATOM 333 O ASN A 25 -9.495 -3.041 -4.628 1.00 0.00 O ATOM 334 CB ASN A 25 -10.116 -5.289 -2.227 1.00 0.00 C ATOM 335 CG ASN A 25 -10.501 -6.678 -1.756 1.00 0.00 C ATOM 336 OD1 ASN A 25 -11.624 -7.132 -1.975 1.00 0.00 O ATOM 337 ND2 ASN A 25 -9.567 -7.360 -1.103 1.00 0.00 N ATOM 0 H ASN A 25 -8.649 -5.100 -4.956 1.00 0.00 H new ATOM 0 HA ASN A 25 -11.296 -5.562 -4.004 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -9.065 -5.109 -1.999 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -10.694 -4.548 -1.675 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -9.767 -8.300 -0.761 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -8.649 -6.944 -0.944 1.00 0.00 H new ATOM 344 N SER A 26 -11.539 -2.985 -3.689 1.00 0.00 N ATOM 345 CA SER A 26 -11.739 -1.563 -3.947 1.00 0.00 C ATOM 346 C SER A 26 -11.221 -0.722 -2.785 1.00 0.00 C ATOM 347 O SER A 26 -11.284 -1.137 -1.628 1.00 0.00 O ATOM 348 CB SER A 26 -13.222 -1.270 -4.183 1.00 0.00 C ATOM 349 OG SER A 26 -13.999 -1.628 -3.053 1.00 0.00 O ATOM 0 H SER A 26 -12.317 -3.441 -3.212 1.00 0.00 H new ATOM 0 HA SER A 26 -11.177 -1.299 -4.843 1.00 0.00 H new ATOM 0 HB2 SER A 26 -13.356 -0.210 -4.400 1.00 0.00 H new ATOM 0 HB3 SER A 26 -13.570 -1.821 -5.057 1.00 0.00 H new ATOM 0 HG SER A 26 -13.469 -1.502 -2.238 1.00 0.00 H new ATOM 355 N TRP A 27 -10.709 0.462 -3.102 1.00 0.00 N ATOM 356 CA TRP A 27 -10.180 1.363 -2.084 1.00 0.00 C ATOM 357 C TRP A 27 -10.331 2.818 -2.514 1.00 0.00 C ATOM 358 O TRP A 27 -10.715 3.104 -3.648 1.00 0.00 O ATOM 359 CB TRP A 27 -8.708 1.049 -1.812 1.00 0.00 C ATOM 360 CG TRP A 27 -8.418 -0.420 -1.736 1.00 0.00 C ATOM 361 CD1 TRP A 27 -8.602 -1.344 -2.725 1.00 0.00 C ATOM 362 CD2 TRP A 27 -7.894 -1.133 -0.610 1.00 0.00 C ATOM 363 NE1 TRP A 27 -8.224 -2.589 -2.281 1.00 0.00 N ATOM 364 CE2 TRP A 27 -7.785 -2.486 -0.988 1.00 0.00 C ATOM 365 CE3 TRP A 27 -7.504 -0.760 0.679 1.00 0.00 C ATOM 366 CZ2 TRP A 27 -7.305 -3.464 -0.121 1.00 0.00 C ATOM 367 CZ3 TRP A 27 -7.027 -1.732 1.538 1.00 0.00 C ATOM 368 CH2 TRP A 27 -6.930 -3.071 1.135 1.00 0.00 C ATOM 0 H TRP A 27 -10.649 0.820 -4.055 1.00 0.00 H new ATOM 0 HA TRP A 27 -10.752 1.213 -1.168 1.00 0.00 H new ATOM 0 HB2 TRP A 27 -8.098 1.492 -2.599 1.00 0.00 H new ATOM 0 HB3 TRP A 27 -8.411 1.520 -0.875 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -8.988 -1.128 -3.710 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -8.264 -3.450 -2.826 1.00 0.00 H new ATOM 0 HE3 TRP A 27 -7.574 0.269 0.998 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -7.231 -4.497 -0.429 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -6.724 -1.455 2.537 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -6.552 -3.807 1.829 1.00 0.00 H new ATOM 379 N HIS A 28 -10.027 3.734 -1.600 1.00 0.00 N ATOM 380 CA HIS A 28 -10.128 5.161 -1.886 1.00 0.00 C ATOM 381 C HIS A 28 -8.817 5.697 -2.453 1.00 0.00 C ATOM 382 O HIS A 28 -7.748 5.117 -2.263 1.00 0.00 O ATOM 383 CB HIS A 28 -10.501 5.931 -0.619 1.00 0.00 C ATOM 384 CG HIS A 28 -11.948 5.810 -0.248 1.00 0.00 C ATOM 385 ND1 HIS A 28 -12.375 5.304 0.961 1.00 0.00 N ATOM 386 CD2 HIS A 28 -13.068 6.136 -0.935 1.00 0.00 C ATOM 387 CE1 HIS A 28 -13.695 5.321 1.001 1.00 0.00 C ATOM 388 NE2 HIS A 28 -14.140 5.822 -0.137 1.00 0.00 N ATOM 0 H HIS A 28 -9.709 3.514 -0.656 1.00 0.00 H new ATOM 0 HA HIS A 28 -10.910 5.302 -2.632 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -9.891 5.570 0.209 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -10.257 6.984 -0.759 1.00 0.00 H new ATOM 0 HD1 HIS A 28 -11.767 4.969 1.708 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -13.110 6.563 -1.926 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -14.307 4.983 1.824 1.00 0.00 H new ATOM 396 N PRO A 29 -8.899 6.829 -3.168 1.00 0.00 N ATOM 397 CA PRO A 29 -7.729 7.467 -3.777 1.00 0.00 C ATOM 398 C PRO A 29 -6.793 8.075 -2.738 1.00 0.00 C ATOM 399 O PRO A 29 -5.745 8.622 -3.079 1.00 0.00 O ATOM 400 CB PRO A 29 -8.339 8.563 -4.654 1.00 0.00 C ATOM 401 CG PRO A 29 -9.651 8.870 -4.019 1.00 0.00 C ATOM 402 CD PRO A 29 -10.141 7.574 -3.435 1.00 0.00 C ATOM 0 HA PRO A 29 -7.116 6.753 -4.328 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -7.699 9.445 -4.687 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -8.467 8.223 -5.682 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -9.542 9.630 -3.245 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -10.358 9.260 -4.752 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -10.716 7.736 -2.523 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -10.789 7.040 -4.130 1.00 0.00 H new ATOM 410 N GLU A 30 -7.179 7.974 -1.470 1.00 0.00 N ATOM 411 CA GLU A 30 -6.373 8.515 -0.382 1.00 0.00 C ATOM 412 C GLU A 30 -6.044 7.433 0.642 1.00 0.00 C ATOM 413 O GLU A 30 -5.049 7.525 1.362 1.00 0.00 O ATOM 414 CB GLU A 30 -7.107 9.671 0.300 1.00 0.00 C ATOM 415 CG GLU A 30 -8.486 9.296 0.817 1.00 0.00 C ATOM 416 CD GLU A 30 -9.345 10.509 1.118 1.00 0.00 C ATOM 417 OE1 GLU A 30 -8.775 11.592 1.368 1.00 0.00 O ATOM 418 OE2 GLU A 30 -10.586 10.375 1.105 1.00 0.00 O ATOM 0 H GLU A 30 -8.044 7.523 -1.171 1.00 0.00 H new ATOM 0 HA GLU A 30 -5.440 8.886 -0.806 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -6.503 10.034 1.132 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -7.205 10.495 -0.406 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -8.990 8.673 0.078 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -8.380 8.697 1.721 1.00 0.00 H new ATOM 425 N CYS A 31 -6.887 6.407 0.701 1.00 0.00 N ATOM 426 CA CYS A 31 -6.688 5.306 1.637 1.00 0.00 C ATOM 427 C CYS A 31 -5.558 4.394 1.171 1.00 0.00 C ATOM 428 O CYS A 31 -4.569 4.201 1.879 1.00 0.00 O ATOM 429 CB CYS A 31 -7.980 4.500 1.789 1.00 0.00 C ATOM 430 SG CYS A 31 -9.213 5.271 2.886 1.00 0.00 S ATOM 0 H CYS A 31 -7.714 6.315 0.112 1.00 0.00 H new ATOM 0 HA CYS A 31 -6.415 5.728 2.604 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -8.425 4.357 0.804 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -7.735 3.510 2.174 1.00 0.00 H new ATOM 0 HG CYS A 31 -10.223 4.466 3.037 1.00 0.00 H new ATOM 435 N PHE A 32 -5.710 3.835 -0.025 1.00 0.00 N ATOM 436 CA PHE A 32 -4.703 2.942 -0.586 1.00 0.00 C ATOM 437 C PHE A 32 -3.324 3.595 -0.562 1.00 0.00 C ATOM 438 O PHE A 32 -2.879 4.167 -1.557 1.00 0.00 O ATOM 439 CB PHE A 32 -5.073 2.558 -2.020 1.00 0.00 C ATOM 440 CG PHE A 32 -4.253 1.425 -2.568 1.00 0.00 C ATOM 441 CD1 PHE A 32 -4.308 0.168 -1.986 1.00 0.00 C ATOM 442 CD2 PHE A 32 -3.428 1.616 -3.664 1.00 0.00 C ATOM 443 CE1 PHE A 32 -3.554 -0.875 -2.488 1.00 0.00 C ATOM 444 CE2 PHE A 32 -2.671 0.576 -4.170 1.00 0.00 C ATOM 445 CZ PHE A 32 -2.735 -0.672 -3.582 1.00 0.00 C ATOM 0 H PHE A 32 -6.521 3.985 -0.625 1.00 0.00 H new ATOM 0 HA PHE A 32 -4.670 2.041 0.027 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -6.127 2.282 -2.053 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -4.951 3.429 -2.664 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -4.947 0.002 -1.131 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -3.376 2.589 -4.129 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -3.605 -1.849 -2.025 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -2.030 0.739 -5.024 1.00 0.00 H new ATOM 0 HZ PHE A 32 -2.146 -1.487 -3.976 1.00 0.00 H new ATOM 455 N ARG A 33 -2.653 3.504 0.582 1.00 0.00 N ATOM 456 CA ARG A 33 -1.326 4.087 0.737 1.00 0.00 C ATOM 457 C ARG A 33 -0.287 3.006 1.019 1.00 0.00 C ATOM 458 O ARG A 33 -0.630 1.848 1.262 1.00 0.00 O ATOM 459 CB ARG A 33 -1.326 5.116 1.870 1.00 0.00 C ATOM 460 CG ARG A 33 -2.240 6.303 1.613 1.00 0.00 C ATOM 461 CD ARG A 33 -2.174 7.313 2.748 1.00 0.00 C ATOM 462 NE ARG A 33 -3.144 7.018 3.800 1.00 0.00 N ATOM 463 CZ ARG A 33 -3.232 7.707 4.932 1.00 0.00 C ATOM 464 NH1 ARG A 33 -2.414 8.726 5.158 1.00 0.00 N ATOM 465 NH2 ARG A 33 -4.141 7.378 5.841 1.00 0.00 N ATOM 0 H ARG A 33 -3.007 3.032 1.414 1.00 0.00 H new ATOM 0 HA ARG A 33 -1.064 4.585 -0.197 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -1.631 4.626 2.795 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -0.309 5.477 2.022 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -1.957 6.786 0.678 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -3.266 5.955 1.494 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -1.170 7.317 3.172 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -2.358 8.313 2.355 1.00 0.00 H new ATOM 0 HE ARG A 33 -3.789 6.241 3.657 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -1.715 8.983 4.461 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -2.484 9.253 6.028 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -4.773 6.595 5.671 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -4.208 7.908 6.710 1.00 0.00 H new ATOM 479 N CYS A 34 0.985 3.390 0.985 1.00 0.00 N ATOM 480 CA CYS A 34 2.074 2.455 1.235 1.00 0.00 C ATOM 481 C CYS A 34 1.946 1.829 2.621 1.00 0.00 C ATOM 482 O CYS A 34 1.156 2.283 3.448 1.00 0.00 O ATOM 483 CB CYS A 34 3.423 3.165 1.107 1.00 0.00 C ATOM 484 SG CYS A 34 4.848 2.037 0.972 1.00 0.00 S ATOM 0 H CYS A 34 1.286 4.344 0.786 1.00 0.00 H new ATOM 0 HA CYS A 34 2.016 1.661 0.490 1.00 0.00 H new ATOM 0 HB2 CYS A 34 3.400 3.810 0.229 1.00 0.00 H new ATOM 0 HB3 CYS A 34 3.565 3.811 1.974 1.00 0.00 H new ATOM 0 HG CYS A 34 5.950 2.708 1.134 1.00 0.00 H new ATOM 489 N ASP A 35 2.728 0.783 2.866 1.00 0.00 N ATOM 490 CA ASP A 35 2.704 0.095 4.151 1.00 0.00 C ATOM 491 C ASP A 35 3.940 0.440 4.976 1.00 0.00 C ATOM 492 O ASP A 35 4.091 -0.019 6.109 1.00 0.00 O ATOM 493 CB ASP A 35 2.621 -1.418 3.942 1.00 0.00 C ATOM 494 CG ASP A 35 2.470 -2.176 5.246 1.00 0.00 C ATOM 495 OD1 ASP A 35 3.504 -2.535 5.847 1.00 0.00 O ATOM 496 OD2 ASP A 35 1.318 -2.410 5.666 1.00 0.00 O ATOM 0 H ASP A 35 3.386 0.393 2.191 1.00 0.00 H new ATOM 0 HA ASP A 35 1.821 0.428 4.697 1.00 0.00 H new ATOM 0 HB2 ASP A 35 1.776 -1.646 3.293 1.00 0.00 H new ATOM 0 HB3 ASP A 35 3.519 -1.761 3.428 1.00 0.00 H new ATOM 501 N LEU A 36 4.821 1.251 4.401 1.00 0.00 N ATOM 502 CA LEU A 36 6.045 1.658 5.083 1.00 0.00 C ATOM 503 C LEU A 36 6.102 3.174 5.241 1.00 0.00 C ATOM 504 O LEU A 36 6.624 3.687 6.231 1.00 0.00 O ATOM 505 CB LEU A 36 7.270 1.168 4.309 1.00 0.00 C ATOM 506 CG LEU A 36 7.484 -0.346 4.281 1.00 0.00 C ATOM 507 CD1 LEU A 36 8.169 -0.764 2.989 1.00 0.00 C ATOM 508 CD2 LEU A 36 8.299 -0.791 5.486 1.00 0.00 C ATOM 0 H LEU A 36 4.711 1.640 3.464 1.00 0.00 H new ATOM 0 HA LEU A 36 6.046 1.208 6.076 1.00 0.00 H new ATOM 0 HB2 LEU A 36 7.192 1.523 3.281 1.00 0.00 H new ATOM 0 HB3 LEU A 36 8.157 1.632 4.740 1.00 0.00 H new ATOM 0 HG LEU A 36 6.510 -0.833 4.326 1.00 0.00 H new ATOM 0 HD11 LEU A 36 8.313 -1.844 2.987 1.00 0.00 H new ATOM 0 HD12 LEU A 36 7.548 -0.479 2.139 1.00 0.00 H new ATOM 0 HD13 LEU A 36 9.137 -0.269 2.914 1.00 0.00 H new ATOM 0 HD21 LEU A 36 8.442 -1.871 5.450 1.00 0.00 H new ATOM 0 HD22 LEU A 36 9.270 -0.296 5.471 1.00 0.00 H new ATOM 0 HD23 LEU A 36 7.770 -0.525 6.401 1.00 0.00 H new ATOM 520 N CYS A 37 5.560 3.887 4.259 1.00 0.00 N ATOM 521 CA CYS A 37 5.547 5.344 4.289 1.00 0.00 C ATOM 522 C CYS A 37 4.127 5.879 4.125 1.00 0.00 C ATOM 523 O CYS A 37 3.901 7.089 4.162 1.00 0.00 O ATOM 524 CB CYS A 37 6.446 5.906 3.185 1.00 0.00 C ATOM 525 SG CYS A 37 5.826 5.609 1.498 1.00 0.00 S ATOM 0 H CYS A 37 5.124 3.479 3.432 1.00 0.00 H new ATOM 0 HA CYS A 37 5.928 5.666 5.258 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.560 6.980 3.335 1.00 0.00 H new ATOM 0 HB3 CYS A 37 7.438 5.464 3.279 1.00 0.00 H new ATOM 0 HG CYS A 37 6.652 6.122 0.635 1.00 0.00 H new ATOM 530 N GLN A 38 3.175 4.970 3.945 1.00 0.00 N ATOM 531 CA GLN A 38 1.778 5.350 3.775 1.00 0.00 C ATOM 532 C GLN A 38 1.633 6.430 2.708 1.00 0.00 C ATOM 533 O GLN A 38 1.067 7.493 2.960 1.00 0.00 O ATOM 534 CB GLN A 38 1.197 5.846 5.101 1.00 0.00 C ATOM 535 CG GLN A 38 1.598 4.996 6.296 1.00 0.00 C ATOM 536 CD GLN A 38 0.602 3.891 6.586 1.00 0.00 C ATOM 537 OE1 GLN A 38 -0.548 4.153 6.940 1.00 0.00 O ATOM 538 NE2 GLN A 38 1.038 2.645 6.437 1.00 0.00 N ATOM 0 H GLN A 38 3.346 3.965 3.913 1.00 0.00 H new ATOM 0 HA GLN A 38 1.225 4.468 3.451 1.00 0.00 H new ATOM 0 HB2 GLN A 38 1.523 6.872 5.270 1.00 0.00 H new ATOM 0 HB3 GLN A 38 0.110 5.865 5.027 1.00 0.00 H new ATOM 0 HG2 GLN A 38 2.579 4.557 6.112 1.00 0.00 H new ATOM 0 HG3 GLN A 38 1.694 5.634 7.175 1.00 0.00 H new ATOM 0 HE21 GLN A 38 1.999 2.473 6.142 1.00 0.00 H new ATOM 0 HE22 GLN A 38 0.412 1.860 6.618 1.00 0.00 H new ATOM 547 N GLU A 39 2.150 6.150 1.516 1.00 0.00 N ATOM 548 CA GLU A 39 2.080 7.100 0.411 1.00 0.00 C ATOM 549 C GLU A 39 1.029 6.670 -0.609 1.00 0.00 C ATOM 550 O GLU A 39 1.124 5.595 -1.201 1.00 0.00 O ATOM 551 CB GLU A 39 3.444 7.227 -0.270 1.00 0.00 C ATOM 552 CG GLU A 39 3.404 8.009 -1.572 1.00 0.00 C ATOM 553 CD GLU A 39 4.759 8.573 -1.955 1.00 0.00 C ATOM 554 OE1 GLU A 39 5.782 7.981 -1.553 1.00 0.00 O ATOM 555 OE2 GLU A 39 4.795 9.605 -2.657 1.00 0.00 O ATOM 0 H GLU A 39 2.622 5.274 1.290 1.00 0.00 H new ATOM 0 HA GLU A 39 1.793 8.070 0.817 1.00 0.00 H new ATOM 0 HB2 GLU A 39 4.139 7.713 0.415 1.00 0.00 H new ATOM 0 HB3 GLU A 39 3.837 6.229 -0.467 1.00 0.00 H new ATOM 0 HG2 GLU A 39 3.046 7.360 -2.371 1.00 0.00 H new ATOM 0 HG3 GLU A 39 2.688 8.825 -1.479 1.00 0.00 H new ATOM 562 N VAL A 40 0.025 7.519 -0.808 1.00 0.00 N ATOM 563 CA VAL A 40 -1.045 7.229 -1.756 1.00 0.00 C ATOM 564 C VAL A 40 -0.503 6.534 -3.000 1.00 0.00 C ATOM 565 O VAL A 40 0.222 7.135 -3.794 1.00 0.00 O ATOM 566 CB VAL A 40 -1.783 8.512 -2.178 1.00 0.00 C ATOM 567 CG1 VAL A 40 -3.023 8.172 -2.992 1.00 0.00 C ATOM 568 CG2 VAL A 40 -2.148 9.343 -0.958 1.00 0.00 C ATOM 0 H VAL A 40 -0.070 8.413 -0.326 1.00 0.00 H new ATOM 0 HA VAL A 40 -1.746 6.566 -1.250 1.00 0.00 H new ATOM 0 HB VAL A 40 -1.116 9.104 -2.806 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -3.532 9.092 -3.281 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -2.731 7.622 -3.887 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -3.695 7.559 -2.392 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -2.669 10.246 -1.276 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -2.796 8.762 -0.302 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -1.241 9.618 -0.420 1.00 0.00 H new ATOM 578 N LEU A 41 -0.859 5.265 -3.165 1.00 0.00 N ATOM 579 CA LEU A 41 -0.409 4.487 -4.314 1.00 0.00 C ATOM 580 C LEU A 41 -1.512 4.374 -5.361 1.00 0.00 C ATOM 581 O LEU A 41 -1.694 3.323 -5.974 1.00 0.00 O ATOM 582 CB LEU A 41 0.032 3.091 -3.868 1.00 0.00 C ATOM 583 CG LEU A 41 0.588 2.984 -2.448 1.00 0.00 C ATOM 584 CD1 LEU A 41 0.339 1.596 -1.880 1.00 0.00 C ATOM 585 CD2 LEU A 41 2.074 3.310 -2.431 1.00 0.00 C ATOM 0 H LEU A 41 -1.458 4.753 -2.518 1.00 0.00 H new ATOM 0 HA LEU A 41 0.440 5.004 -4.762 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -0.821 2.418 -3.954 1.00 0.00 H new ATOM 0 HB3 LEU A 41 0.792 2.733 -4.562 1.00 0.00 H new ATOM 0 HG LEU A 41 0.070 3.709 -1.820 1.00 0.00 H new ATOM 0 HD11 LEU A 41 0.742 1.539 -0.869 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -0.733 1.400 -1.855 1.00 0.00 H new ATOM 0 HD13 LEU A 41 0.829 0.852 -2.508 1.00 0.00 H new ATOM 0 HD21 LEU A 41 2.453 3.229 -1.412 1.00 0.00 H new ATOM 0 HD22 LEU A 41 2.608 2.609 -3.073 1.00 0.00 H new ATOM 0 HD23 LEU A 41 2.228 4.326 -2.795 1.00 0.00 H new ATOM 597 N ALA A 42 -2.245 5.465 -5.561 1.00 0.00 N ATOM 598 CA ALA A 42 -3.327 5.490 -6.537 1.00 0.00 C ATOM 599 C ALA A 42 -2.792 5.730 -7.944 1.00 0.00 C ATOM 600 O ALA A 42 -3.105 4.985 -8.873 1.00 0.00 O ATOM 601 CB ALA A 42 -4.345 6.559 -6.168 1.00 0.00 C ATOM 0 H ALA A 42 -2.109 6.343 -5.060 1.00 0.00 H new ATOM 0 HA ALA A 42 -3.817 4.517 -6.524 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -5.148 6.567 -6.905 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -4.759 6.343 -5.183 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -3.859 7.534 -6.151 1.00 0.00 H new ATOM 607 N ASP A 43 -1.984 6.773 -8.095 1.00 0.00 N ATOM 608 CA ASP A 43 -1.405 7.111 -9.390 1.00 0.00 C ATOM 609 C ASP A 43 -0.041 6.449 -9.565 1.00 0.00 C ATOM 610 O ASP A 43 0.199 5.751 -10.550 1.00 0.00 O ATOM 611 CB ASP A 43 -1.271 8.628 -9.533 1.00 0.00 C ATOM 612 CG ASP A 43 -2.580 9.290 -9.918 1.00 0.00 C ATOM 613 OD1 ASP A 43 -3.597 9.033 -9.241 1.00 0.00 O ATOM 614 OD2 ASP A 43 -2.586 10.067 -10.896 1.00 0.00 O ATOM 0 H ASP A 43 -1.715 7.400 -7.336 1.00 0.00 H new ATOM 0 HA ASP A 43 -2.073 6.738 -10.167 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -0.917 9.049 -8.592 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -0.517 8.854 -10.287 1.00 0.00 H new ATOM 619 N ILE A 44 0.847 6.674 -8.603 1.00 0.00 N ATOM 620 CA ILE A 44 2.186 6.100 -8.651 1.00 0.00 C ATOM 621 C ILE A 44 2.130 4.576 -8.664 1.00 0.00 C ATOM 622 O ILE A 44 3.118 3.911 -8.973 1.00 0.00 O ATOM 623 CB ILE A 44 3.040 6.561 -7.455 1.00 0.00 C ATOM 624 CG1 ILE A 44 2.384 6.139 -6.139 1.00 0.00 C ATOM 625 CG2 ILE A 44 3.236 8.069 -7.495 1.00 0.00 C ATOM 626 CD1 ILE A 44 3.372 5.914 -5.016 1.00 0.00 C ATOM 0 H ILE A 44 0.664 7.249 -7.781 1.00 0.00 H new ATOM 0 HA ILE A 44 2.648 6.453 -9.573 1.00 0.00 H new ATOM 0 HB ILE A 44 4.018 6.085 -7.521 1.00 0.00 H new ATOM 0 HG12 ILE A 44 1.670 6.905 -5.836 1.00 0.00 H new ATOM 0 HG13 ILE A 44 1.817 5.222 -6.302 1.00 0.00 H new ATOM 0 HG21 ILE A 44 3.841 8.380 -6.644 1.00 0.00 H new ATOM 0 HG22 ILE A 44 3.742 8.346 -8.420 1.00 0.00 H new ATOM 0 HG23 ILE A 44 2.266 8.563 -7.450 1.00 0.00 H new ATOM 0 HD11 ILE A 44 2.836 5.617 -4.114 1.00 0.00 H new ATOM 0 HD12 ILE A 44 4.071 5.127 -5.299 1.00 0.00 H new ATOM 0 HD13 ILE A 44 3.922 6.836 -4.825 1.00 0.00 H new ATOM 638 N GLY A 45 0.966 4.029 -8.327 1.00 0.00 N ATOM 639 CA GLY A 45 0.802 2.587 -8.307 1.00 0.00 C ATOM 640 C GLY A 45 1.443 1.947 -7.091 1.00 0.00 C ATOM 641 O GLY A 45 2.116 2.619 -6.309 1.00 0.00 O ATOM 0 H GLY A 45 0.134 4.559 -8.068 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -0.261 2.345 -8.323 1.00 0.00 H new ATOM 0 HA3 GLY A 45 1.240 2.162 -9.210 1.00 0.00 H new ATOM 645 N PHE A 46 1.232 0.645 -6.930 1.00 0.00 N ATOM 646 CA PHE A 46 1.792 -0.086 -5.799 1.00 0.00 C ATOM 647 C PHE A 46 2.602 -1.288 -6.276 1.00 0.00 C ATOM 648 O PHE A 46 2.588 -1.631 -7.458 1.00 0.00 O ATOM 649 CB PHE A 46 0.675 -0.549 -4.861 1.00 0.00 C ATOM 650 CG PHE A 46 -0.301 -1.489 -5.509 1.00 0.00 C ATOM 651 CD1 PHE A 46 -1.149 -1.046 -6.511 1.00 0.00 C ATOM 652 CD2 PHE A 46 -0.370 -2.816 -5.116 1.00 0.00 C ATOM 653 CE1 PHE A 46 -2.048 -1.908 -7.109 1.00 0.00 C ATOM 654 CE2 PHE A 46 -1.267 -3.683 -5.711 1.00 0.00 C ATOM 655 CZ PHE A 46 -2.108 -3.229 -6.708 1.00 0.00 C ATOM 0 H PHE A 46 0.677 0.074 -7.568 1.00 0.00 H new ATOM 0 HA PHE A 46 2.457 0.586 -5.257 1.00 0.00 H new ATOM 0 HB2 PHE A 46 1.119 -1.039 -3.995 1.00 0.00 H new ATOM 0 HB3 PHE A 46 0.136 0.324 -4.492 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -1.107 -0.015 -6.828 1.00 0.00 H new ATOM 0 HD2 PHE A 46 0.284 -3.177 -4.336 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -2.703 -1.550 -7.889 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -1.310 -4.715 -5.396 1.00 0.00 H new ATOM 0 HZ PHE A 46 -2.811 -3.905 -7.173 1.00 0.00 H new ATOM 665 N VAL A 47 3.309 -1.924 -5.346 1.00 0.00 N ATOM 666 CA VAL A 47 4.125 -3.088 -5.669 1.00 0.00 C ATOM 667 C VAL A 47 3.861 -4.232 -4.697 1.00 0.00 C ATOM 668 O VAL A 47 4.416 -4.270 -3.599 1.00 0.00 O ATOM 669 CB VAL A 47 5.627 -2.744 -5.645 1.00 0.00 C ATOM 670 CG1 VAL A 47 6.460 -3.969 -5.991 1.00 0.00 C ATOM 671 CG2 VAL A 47 5.926 -1.598 -6.599 1.00 0.00 C ATOM 0 H VAL A 47 3.333 -1.652 -4.363 1.00 0.00 H new ATOM 0 HA VAL A 47 3.847 -3.400 -6.676 1.00 0.00 H new ATOM 0 HB VAL A 47 5.894 -2.426 -4.637 1.00 0.00 H new ATOM 0 HG11 VAL A 47 7.518 -3.708 -5.969 1.00 0.00 H new ATOM 0 HG12 VAL A 47 6.266 -4.758 -5.264 1.00 0.00 H new ATOM 0 HG13 VAL A 47 6.194 -4.320 -6.988 1.00 0.00 H new ATOM 0 HG21 VAL A 47 6.991 -1.368 -6.569 1.00 0.00 H new ATOM 0 HG22 VAL A 47 5.645 -1.885 -7.612 1.00 0.00 H new ATOM 0 HG23 VAL A 47 5.357 -0.718 -6.300 1.00 0.00 H new ATOM 681 N LYS A 48 3.008 -5.164 -5.108 1.00 0.00 N ATOM 682 CA LYS A 48 2.669 -6.312 -4.275 1.00 0.00 C ATOM 683 C LYS A 48 3.929 -6.981 -3.733 1.00 0.00 C ATOM 684 O LYS A 48 4.786 -7.422 -4.497 1.00 0.00 O ATOM 685 CB LYS A 48 1.846 -7.324 -5.075 1.00 0.00 C ATOM 686 CG LYS A 48 0.345 -7.138 -4.928 1.00 0.00 C ATOM 687 CD LYS A 48 -0.122 -7.470 -3.521 1.00 0.00 C ATOM 688 CE LYS A 48 -0.473 -8.944 -3.384 1.00 0.00 C ATOM 689 NZ LYS A 48 -1.759 -9.273 -4.058 1.00 0.00 N ATOM 0 H LYS A 48 2.539 -5.147 -6.013 1.00 0.00 H new ATOM 0 HA LYS A 48 2.076 -5.956 -3.433 1.00 0.00 H new ATOM 0 HB2 LYS A 48 2.112 -7.244 -6.129 1.00 0.00 H new ATOM 0 HB3 LYS A 48 2.112 -8.331 -4.754 1.00 0.00 H new ATOM 0 HG2 LYS A 48 0.080 -6.108 -5.167 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -0.174 -7.775 -5.644 1.00 0.00 H new ATOM 0 HD2 LYS A 48 0.660 -7.213 -2.807 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -0.992 -6.863 -3.273 1.00 0.00 H new ATOM 0 HE2 LYS A 48 0.326 -9.549 -3.812 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -0.540 -9.205 -2.328 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -2.100 -10.197 -3.723 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -2.465 -8.542 -3.835 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -1.612 -9.310 -5.087 1.00 0.00 H new ATOM 703 N ASN A 49 4.031 -7.055 -2.410 1.00 0.00 N ATOM 704 CA ASN A 49 5.185 -7.672 -1.766 1.00 0.00 C ATOM 705 C ASN A 49 4.818 -8.203 -0.384 1.00 0.00 C ATOM 706 O ASN A 49 4.160 -7.519 0.400 1.00 0.00 O ATOM 707 CB ASN A 49 6.330 -6.664 -1.650 1.00 0.00 C ATOM 708 CG ASN A 49 7.685 -7.336 -1.548 1.00 0.00 C ATOM 709 OD1 ASN A 49 7.791 -8.560 -1.629 1.00 0.00 O ATOM 710 ND2 ASN A 49 8.730 -6.537 -1.369 1.00 0.00 N ATOM 0 H ASN A 49 3.329 -6.696 -1.763 1.00 0.00 H new ATOM 0 HA ASN A 49 5.509 -8.510 -2.383 1.00 0.00 H new ATOM 0 HB2 ASN A 49 6.319 -6.005 -2.518 1.00 0.00 H new ATOM 0 HB3 ASN A 49 6.171 -6.038 -0.772 1.00 0.00 H new ATOM 0 HD21 ASN A 49 9.667 -6.932 -1.293 1.00 0.00 H new ATOM 0 HD22 ASN A 49 8.596 -5.528 -1.308 1.00 0.00 H new ATOM 717 N ALA A 50 5.248 -9.426 -0.092 1.00 0.00 N ATOM 718 CA ALA A 50 4.967 -10.047 1.196 1.00 0.00 C ATOM 719 C ALA A 50 3.515 -9.827 1.607 1.00 0.00 C ATOM 720 O ALA A 50 3.196 -9.779 2.794 1.00 0.00 O ATOM 721 CB ALA A 50 5.907 -9.502 2.261 1.00 0.00 C ATOM 0 H ALA A 50 5.792 -10.006 -0.730 1.00 0.00 H new ATOM 0 HA ALA A 50 5.130 -11.120 1.097 1.00 0.00 H new ATOM 0 HB1 ALA A 50 5.686 -9.975 3.218 1.00 0.00 H new ATOM 0 HB2 ALA A 50 6.938 -9.716 1.980 1.00 0.00 H new ATOM 0 HB3 ALA A 50 5.771 -8.424 2.349 1.00 0.00 H new ATOM 727 N GLY A 51 2.638 -9.694 0.616 1.00 0.00 N ATOM 728 CA GLY A 51 1.231 -9.480 0.895 1.00 0.00 C ATOM 729 C GLY A 51 0.952 -8.095 1.444 1.00 0.00 C ATOM 730 O GLY A 51 0.090 -7.923 2.306 1.00 0.00 O ATOM 0 H GLY A 51 2.878 -9.731 -0.375 1.00 0.00 H new ATOM 0 HA2 GLY A 51 0.656 -9.627 -0.019 1.00 0.00 H new ATOM 0 HA3 GLY A 51 0.888 -10.227 1.611 1.00 0.00 H new ATOM 734 N ARG A 52 1.686 -7.105 0.947 1.00 0.00 N ATOM 735 CA ARG A 52 1.516 -5.728 1.395 1.00 0.00 C ATOM 736 C ARG A 52 1.710 -4.751 0.239 1.00 0.00 C ATOM 737 O ARG A 52 2.601 -4.927 -0.593 1.00 0.00 O ATOM 738 CB ARG A 52 2.505 -5.409 2.517 1.00 0.00 C ATOM 739 CG ARG A 52 2.401 -6.349 3.707 1.00 0.00 C ATOM 740 CD ARG A 52 3.643 -6.280 4.582 1.00 0.00 C ATOM 741 NE ARG A 52 3.726 -7.409 5.505 1.00 0.00 N ATOM 742 CZ ARG A 52 4.412 -7.380 6.642 1.00 0.00 C ATOM 743 NH1 ARG A 52 5.072 -6.285 6.994 1.00 0.00 N ATOM 744 NH2 ARG A 52 4.440 -8.447 7.429 1.00 0.00 N ATOM 0 H ARG A 52 2.404 -7.231 0.234 1.00 0.00 H new ATOM 0 HA ARG A 52 0.500 -5.619 1.773 1.00 0.00 H new ATOM 0 HB2 ARG A 52 3.519 -5.451 2.119 1.00 0.00 H new ATOM 0 HB3 ARG A 52 2.338 -4.387 2.857 1.00 0.00 H new ATOM 0 HG2 ARG A 52 1.523 -6.092 4.299 1.00 0.00 H new ATOM 0 HG3 ARG A 52 2.260 -7.370 3.354 1.00 0.00 H new ATOM 0 HD2 ARG A 52 4.531 -6.262 3.950 1.00 0.00 H new ATOM 0 HD3 ARG A 52 3.636 -5.349 5.148 1.00 0.00 H new ATOM 0 HE ARG A 52 3.230 -8.267 5.263 1.00 0.00 H new ATOM 0 HH11 ARG A 52 5.054 -5.462 6.391 1.00 0.00 H new ATOM 0 HH12 ARG A 52 5.598 -6.265 7.868 1.00 0.00 H new ATOM 0 HH21 ARG A 52 3.934 -9.291 7.161 1.00 0.00 H new ATOM 0 HH22 ARG A 52 4.967 -8.423 8.302 1.00 0.00 H new ATOM 758 N HIS A 53 0.869 -3.723 0.192 1.00 0.00 N ATOM 759 CA HIS A 53 0.948 -2.718 -0.862 1.00 0.00 C ATOM 760 C HIS A 53 2.015 -1.676 -0.542 1.00 0.00 C ATOM 761 O HIS A 53 1.855 -0.871 0.377 1.00 0.00 O ATOM 762 CB HIS A 53 -0.408 -2.036 -1.048 1.00 0.00 C ATOM 763 CG HIS A 53 -0.924 -1.380 0.195 1.00 0.00 C ATOM 764 ND1 HIS A 53 -2.016 -0.539 0.205 1.00 0.00 N ATOM 765 CD2 HIS A 53 -0.491 -1.447 1.476 1.00 0.00 C ATOM 766 CE1 HIS A 53 -2.232 -0.115 1.437 1.00 0.00 C ATOM 767 NE2 HIS A 53 -1.321 -0.652 2.228 1.00 0.00 N ATOM 0 H HIS A 53 0.125 -3.564 0.871 1.00 0.00 H new ATOM 0 HA HIS A 53 1.224 -3.221 -1.789 1.00 0.00 H new ATOM 0 HB2 HIS A 53 -0.324 -1.287 -1.836 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -1.134 -2.775 -1.387 1.00 0.00 H new ATOM 0 HD1 HIS A 53 -2.571 -0.284 -0.612 1.00 0.00 H new ATOM 0 HD2 HIS A 53 0.350 -2.019 1.839 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -3.020 0.557 1.745 1.00 0.00 H new ATOM 776 N LEU A 54 3.103 -1.698 -1.303 1.00 0.00 N ATOM 777 CA LEU A 54 4.198 -0.755 -1.099 1.00 0.00 C ATOM 778 C LEU A 54 4.406 0.113 -2.336 1.00 0.00 C ATOM 779 O LEU A 54 3.870 -0.174 -3.407 1.00 0.00 O ATOM 780 CB LEU A 54 5.489 -1.506 -0.767 1.00 0.00 C ATOM 781 CG LEU A 54 5.325 -2.804 0.026 1.00 0.00 C ATOM 782 CD1 LEU A 54 6.619 -3.602 0.015 1.00 0.00 C ATOM 783 CD2 LEU A 54 4.893 -2.505 1.454 1.00 0.00 C ATOM 0 H LEU A 54 3.251 -2.358 -2.067 1.00 0.00 H new ATOM 0 HA LEU A 54 3.936 -0.107 -0.262 1.00 0.00 H new ATOM 0 HB2 LEU A 54 6.002 -1.736 -1.701 1.00 0.00 H new ATOM 0 HB3 LEU A 54 6.139 -0.838 -0.202 1.00 0.00 H new ATOM 0 HG LEU A 54 4.548 -3.403 -0.450 1.00 0.00 H new ATOM 0 HD11 LEU A 54 6.484 -4.522 0.584 1.00 0.00 H new ATOM 0 HD12 LEU A 54 6.887 -3.847 -1.013 1.00 0.00 H new ATOM 0 HD13 LEU A 54 7.415 -3.010 0.466 1.00 0.00 H new ATOM 0 HD21 LEU A 54 4.781 -3.440 2.004 1.00 0.00 H new ATOM 0 HD22 LEU A 54 5.647 -1.886 1.940 1.00 0.00 H new ATOM 0 HD23 LEU A 54 3.941 -1.975 1.443 1.00 0.00 H new ATOM 795 N CYS A 55 5.188 1.176 -2.181 1.00 0.00 N ATOM 796 CA CYS A 55 5.469 2.087 -3.285 1.00 0.00 C ATOM 797 C CYS A 55 6.848 1.813 -3.878 1.00 0.00 C ATOM 798 O CYS A 55 7.765 1.388 -3.174 1.00 0.00 O ATOM 799 CB CYS A 55 5.385 3.538 -2.810 1.00 0.00 C ATOM 800 SG CYS A 55 6.718 4.026 -1.669 1.00 0.00 S ATOM 0 H CYS A 55 5.639 1.428 -1.301 1.00 0.00 H new ATOM 0 HA CYS A 55 4.720 1.922 -4.060 1.00 0.00 H new ATOM 0 HB2 CYS A 55 5.407 4.195 -3.679 1.00 0.00 H new ATOM 0 HB3 CYS A 55 4.425 3.693 -2.317 1.00 0.00 H new ATOM 0 HG CYS A 55 6.202 4.569 -0.607 1.00 0.00 H new ATOM 805 N ARG A 56 6.987 2.061 -5.176 1.00 0.00 N ATOM 806 CA ARG A 56 8.254 1.841 -5.864 1.00 0.00 C ATOM 807 C ARG A 56 9.432 2.209 -4.967 1.00 0.00 C ATOM 808 O ARG A 56 10.363 1.428 -4.771 1.00 0.00 O ATOM 809 CB ARG A 56 8.306 2.660 -7.155 1.00 0.00 C ATOM 810 CG ARG A 56 7.956 1.861 -8.399 1.00 0.00 C ATOM 811 CD ARG A 56 9.016 0.815 -8.706 1.00 0.00 C ATOM 812 NE ARG A 56 8.780 0.157 -9.989 1.00 0.00 N ATOM 813 CZ ARG A 56 9.266 -1.039 -10.302 1.00 0.00 C ATOM 814 NH1 ARG A 56 10.010 -1.705 -9.429 1.00 0.00 N ATOM 815 NH2 ARG A 56 9.008 -1.571 -11.489 1.00 0.00 N ATOM 0 H ARG A 56 6.239 2.414 -5.772 1.00 0.00 H new ATOM 0 HA ARG A 56 8.326 0.782 -6.110 1.00 0.00 H new ATOM 0 HB2 ARG A 56 7.619 3.502 -7.069 1.00 0.00 H new ATOM 0 HB3 ARG A 56 9.307 3.076 -7.271 1.00 0.00 H new ATOM 0 HG2 ARG A 56 6.991 1.373 -8.260 1.00 0.00 H new ATOM 0 HG3 ARG A 56 7.852 2.536 -9.249 1.00 0.00 H new ATOM 0 HD2 ARG A 56 9.999 1.287 -8.716 1.00 0.00 H new ATOM 0 HD3 ARG A 56 9.029 0.068 -7.912 1.00 0.00 H new ATOM 0 HE ARG A 56 8.211 0.643 -10.682 1.00 0.00 H new ATOM 0 HH11 ARG A 56 10.210 -1.299 -8.515 1.00 0.00 H new ATOM 0 HH12 ARG A 56 10.382 -2.623 -9.672 1.00 0.00 H new ATOM 0 HH21 ARG A 56 8.436 -1.062 -12.163 1.00 0.00 H new ATOM 0 HH22 ARG A 56 9.382 -2.489 -11.728 1.00 0.00 H new ATOM 829 N PRO A 57 9.391 3.427 -4.408 1.00 0.00 N ATOM 830 CA PRO A 57 10.447 3.927 -3.522 1.00 0.00 C ATOM 831 C PRO A 57 10.828 2.916 -2.446 1.00 0.00 C ATOM 832 O PRO A 57 11.949 2.407 -2.426 1.00 0.00 O ATOM 833 CB PRO A 57 9.819 5.171 -2.888 1.00 0.00 C ATOM 834 CG PRO A 57 8.805 5.630 -3.878 1.00 0.00 C ATOM 835 CD PRO A 57 8.312 4.411 -4.597 1.00 0.00 C ATOM 0 HA PRO A 57 11.371 4.128 -4.063 1.00 0.00 H new ATOM 0 HB2 PRO A 57 9.358 4.936 -1.929 1.00 0.00 H new ATOM 0 HB3 PRO A 57 10.567 5.941 -2.702 1.00 0.00 H new ATOM 0 HG2 PRO A 57 7.983 6.142 -3.379 1.00 0.00 H new ATOM 0 HG3 PRO A 57 9.244 6.340 -4.579 1.00 0.00 H new ATOM 0 HD2 PRO A 57 7.370 4.055 -4.180 1.00 0.00 H new ATOM 0 HD3 PRO A 57 8.137 4.614 -5.654 1.00 0.00 H new ATOM 843 N CYS A 58 9.888 2.628 -1.552 1.00 0.00 N ATOM 844 CA CYS A 58 10.124 1.677 -0.472 1.00 0.00 C ATOM 845 C CYS A 58 10.520 0.312 -1.027 1.00 0.00 C ATOM 846 O CYS A 58 11.662 -0.124 -0.878 1.00 0.00 O ATOM 847 CB CYS A 58 8.874 1.543 0.400 1.00 0.00 C ATOM 848 SG CYS A 58 8.393 3.081 1.251 1.00 0.00 S ATOM 0 H CYS A 58 8.955 3.040 -1.554 1.00 0.00 H new ATOM 0 HA CYS A 58 10.945 2.054 0.138 1.00 0.00 H new ATOM 0 HB2 CYS A 58 8.044 1.210 -0.223 1.00 0.00 H new ATOM 0 HB3 CYS A 58 9.045 0.766 1.145 1.00 0.00 H new ATOM 0 HG CYS A 58 7.646 3.797 0.464 1.00 0.00 H new ATOM 853 N HIS A 59 9.567 -0.360 -1.666 1.00 0.00 N ATOM 854 CA HIS A 59 9.816 -1.676 -2.244 1.00 0.00 C ATOM 855 C HIS A 59 11.232 -1.765 -2.803 1.00 0.00 C ATOM 856 O HIS A 59 11.950 -2.731 -2.549 1.00 0.00 O ATOM 857 CB HIS A 59 8.800 -1.971 -3.348 1.00 0.00 C ATOM 858 CG HIS A 59 9.168 -3.145 -4.202 1.00 0.00 C ATOM 859 ND1 HIS A 59 9.312 -4.423 -3.704 1.00 0.00 N ATOM 860 CD2 HIS A 59 9.420 -3.230 -5.529 1.00 0.00 C ATOM 861 CE1 HIS A 59 9.638 -5.242 -4.687 1.00 0.00 C ATOM 862 NE2 HIS A 59 9.710 -4.543 -5.805 1.00 0.00 N ATOM 0 H HIS A 59 8.616 -0.015 -1.796 1.00 0.00 H new ATOM 0 HA HIS A 59 9.709 -2.419 -1.454 1.00 0.00 H new ATOM 0 HB2 HIS A 59 7.826 -2.153 -2.895 1.00 0.00 H new ATOM 0 HB3 HIS A 59 8.697 -1.090 -3.981 1.00 0.00 H new ATOM 0 HD2 HIS A 59 9.397 -2.416 -6.239 1.00 0.00 H new ATOM 0 HE1 HIS A 59 9.816 -6.303 -4.593 1.00 0.00 H new ATOM 0 HE2 HIS A 59 9.943 -4.918 -6.724 1.00 0.00 H new ATOM 871 N ASN A 60 11.627 -0.751 -3.567 1.00 0.00 N ATOM 872 CA ASN A 60 12.957 -0.716 -4.163 1.00 0.00 C ATOM 873 C ASN A 60 14.036 -0.866 -3.095 1.00 0.00 C ATOM 874 O ASN A 60 14.988 -1.629 -3.262 1.00 0.00 O ATOM 875 CB ASN A 60 13.161 0.593 -4.929 1.00 0.00 C ATOM 876 CG ASN A 60 12.673 0.506 -6.362 1.00 0.00 C ATOM 877 OD1 ASN A 60 11.898 1.498 -6.785 1.00 0.00 O flip ATOM 878 ND2 ASN A 60 12.989 -0.443 -7.081 1.00 0.00 N flip ATOM 0 H ASN A 60 11.045 0.057 -3.788 1.00 0.00 H new ATOM 0 HA ASN A 60 13.039 -1.552 -4.857 1.00 0.00 H new ATOM 0 HB2 ASN A 60 12.633 1.397 -4.416 1.00 0.00 H new ATOM 0 HB3 ASN A 60 14.220 0.853 -4.924 1.00 0.00 H new ATOM 0 HD21 ASN A 60 13.587 -1.184 -6.714 1.00 0.00 H new ATOM 0 HD22 ASN A 60 12.653 -0.488 -8.043 1.00 0.00 H new ATOM 885 N ARG A 61 13.881 -0.133 -1.997 1.00 0.00 N ATOM 886 CA ARG A 61 14.842 -0.184 -0.902 1.00 0.00 C ATOM 887 C ARG A 61 15.010 -1.613 -0.393 1.00 0.00 C ATOM 888 O ARG A 61 16.129 -2.075 -0.174 1.00 0.00 O ATOM 889 CB ARG A 61 14.392 0.727 0.242 1.00 0.00 C ATOM 890 CG ARG A 61 14.574 2.207 -0.051 1.00 0.00 C ATOM 891 CD ARG A 61 14.136 3.066 1.125 1.00 0.00 C ATOM 892 NE ARG A 61 15.217 3.269 2.086 1.00 0.00 N ATOM 893 CZ ARG A 61 15.016 3.543 3.370 1.00 0.00 C ATOM 894 NH1 ARG A 61 13.782 3.644 3.845 1.00 0.00 N ATOM 895 NH2 ARG A 61 16.051 3.714 4.183 1.00 0.00 N ATOM 0 H ARG A 61 13.099 0.503 -1.842 1.00 0.00 H new ATOM 0 HA ARG A 61 15.804 0.165 -1.278 1.00 0.00 H new ATOM 0 HB2 ARG A 61 13.341 0.534 0.457 1.00 0.00 H new ATOM 0 HB3 ARG A 61 14.953 0.471 1.141 1.00 0.00 H new ATOM 0 HG2 ARG A 61 15.621 2.408 -0.280 1.00 0.00 H new ATOM 0 HG3 ARG A 61 13.997 2.478 -0.935 1.00 0.00 H new ATOM 0 HD2 ARG A 61 13.790 4.033 0.759 1.00 0.00 H new ATOM 0 HD3 ARG A 61 13.291 2.593 1.625 1.00 0.00 H new ATOM 0 HE ARG A 61 16.178 3.196 1.753 1.00 0.00 H new ATOM 0 HH11 ARG A 61 12.984 3.511 3.224 1.00 0.00 H new ATOM 0 HH12 ARG A 61 13.631 3.855 4.832 1.00 0.00 H new ATOM 0 HH21 ARG A 61 17.002 3.635 3.822 1.00 0.00 H new ATOM 0 HH22 ARG A 61 15.896 3.924 5.169 1.00 0.00 H new