USER MOD reduce.3.24.130724 H: found=0, std=0, add=422, rem=0, adj=12 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= -2.56 K(o=-8.3,f=-14!) USER MOD Set 1.2: A 59 HIS :FLIP no HD1:sc= -5.75! C(o=-9.1!,f=-8.3!) USER MOD Set 2.1: A 34 CYS SG : rot -169:sc= -0.43 USER MOD Set 2.2: A 37 CYS SG : rot 180:sc= 0.184 USER MOD Set 2.3: A 55 CYS SG : rot -128:sc= 0.33 USER MOD Set 2.4: A 58 CYS SG : rot 84:sc= 0.85 USER MOD Set 3.1: A 8 CYS SG : rot 150:sc= -0.0334 USER MOD Set 3.2: A 11 CYS SG : rot -44:sc= 0.31 USER MOD Set 3.3: A 28 HIS : no HE2:sc= -2.26 X(o=-2.7,f=-2.9) USER MOD Set 3.4: A 31 CYS SG : rot -168:sc= -0.763 USER MOD Single : A 9 HIS : no HD1:sc= -0.0129 X(o=-0.013,f=-0.088) USER MOD Single : A 10 GLN : amide:sc= 0.64 K(o=0.64,f=-0.67) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 MET CE :methyl 175:sc= -1.21 (180deg=-1.29) USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 ASN : amide:sc= -3.4! C(o=-3.4!,f=-3.5!) USER MOD Single : A 26 SER OG : rot 41:sc= 0.35 USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=-0.13) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 HIS : no HE2:sc= -5.59! C(o=-5.6!,f=-7.6!) USER MOD Single : A 60 ASN : amide:sc= -1.3! X(o=-1.3!,f=-0.99) USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -16.826 -1.416 -2.110 1.00 0.00 N ATOM 60 CA GLY A 7 -16.551 -0.541 -0.986 1.00 0.00 C ATOM 61 C GLY A 7 -15.104 -0.611 -0.537 1.00 0.00 C ATOM 62 O GLY A 7 -14.488 -1.677 -0.567 1.00 0.00 O ATOM 0 HA2 GLY A 7 -16.794 0.486 -1.261 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -17.200 -0.810 -0.153 1.00 0.00 H new ATOM 66 N CYS A 8 -14.560 0.527 -0.120 1.00 0.00 N ATOM 67 CA CYS A 8 -13.176 0.592 0.335 1.00 0.00 C ATOM 68 C CYS A 8 -12.934 -0.388 1.479 1.00 0.00 C ATOM 69 O CYS A 8 -13.784 -0.562 2.353 1.00 0.00 O ATOM 70 CB CYS A 8 -12.831 2.013 0.783 1.00 0.00 C ATOM 71 SG CYS A 8 -11.271 2.140 1.716 1.00 0.00 S ATOM 0 H CYS A 8 -15.057 1.417 -0.088 1.00 0.00 H new ATOM 0 HA CYS A 8 -12.531 0.315 -0.499 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -12.770 2.655 -0.096 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -13.644 2.395 1.401 1.00 0.00 H new ATOM 0 HG CYS A 8 -10.737 3.307 1.511 1.00 0.00 H new ATOM 76 N HIS A 9 -11.767 -1.026 1.468 1.00 0.00 N ATOM 77 CA HIS A 9 -11.412 -1.988 2.506 1.00 0.00 C ATOM 78 C HIS A 9 -10.671 -1.303 3.650 1.00 0.00 C ATOM 79 O HIS A 9 -10.871 -1.637 4.818 1.00 0.00 O ATOM 80 CB HIS A 9 -10.548 -3.105 1.920 1.00 0.00 C ATOM 81 CG HIS A 9 -10.463 -4.317 2.796 1.00 0.00 C ATOM 82 ND1 HIS A 9 -11.573 -4.960 3.302 1.00 0.00 N ATOM 83 CD2 HIS A 9 -9.391 -5.005 3.253 1.00 0.00 C ATOM 84 CE1 HIS A 9 -11.188 -5.990 4.034 1.00 0.00 C ATOM 85 NE2 HIS A 9 -9.868 -6.039 4.021 1.00 0.00 N ATOM 0 H HIS A 9 -11.052 -0.894 0.753 1.00 0.00 H new ATOM 0 HA HIS A 9 -12.333 -2.419 2.899 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -10.952 -3.395 0.950 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -9.543 -2.722 1.745 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -8.354 -4.782 3.051 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -11.841 -6.675 4.554 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -9.296 -6.732 4.503 1.00 0.00 H new ATOM 94 N GLN A 10 -9.816 -0.345 3.306 1.00 0.00 N ATOM 95 CA GLN A 10 -9.045 0.384 4.306 1.00 0.00 C ATOM 96 C GLN A 10 -9.941 0.859 5.445 1.00 0.00 C ATOM 97 O GLN A 10 -9.893 0.323 6.552 1.00 0.00 O ATOM 98 CB GLN A 10 -8.339 1.580 3.663 1.00 0.00 C ATOM 99 CG GLN A 10 -7.418 2.326 4.615 1.00 0.00 C ATOM 100 CD GLN A 10 -6.108 1.601 4.847 1.00 0.00 C ATOM 101 OE1 GLN A 10 -6.062 0.582 5.538 1.00 0.00 O ATOM 102 NE2 GLN A 10 -5.031 2.123 4.270 1.00 0.00 N ATOM 0 H GLN A 10 -9.640 -0.056 2.344 1.00 0.00 H new ATOM 0 HA GLN A 10 -8.296 -0.294 4.716 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -7.760 1.233 2.808 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -9.089 2.272 3.280 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -7.213 3.318 4.213 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -7.925 2.467 5.570 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -5.114 2.969 3.706 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -4.121 1.678 4.391 1.00 0.00 H new ATOM 111 N CYS A 11 -10.758 1.869 5.166 1.00 0.00 N ATOM 112 CA CYS A 11 -11.666 2.418 6.166 1.00 0.00 C ATOM 113 C CYS A 11 -12.978 1.640 6.196 1.00 0.00 C ATOM 114 O CYS A 11 -13.524 1.363 7.263 1.00 0.00 O ATOM 115 CB CYS A 11 -11.942 3.895 5.879 1.00 0.00 C ATOM 116 SG CYS A 11 -12.808 4.197 4.306 1.00 0.00 S ATOM 0 H CYS A 11 -10.810 2.324 4.255 1.00 0.00 H new ATOM 0 HA CYS A 11 -11.189 2.328 7.142 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -12.537 4.308 6.694 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -10.995 4.435 5.870 1.00 0.00 H new ATOM 0 HG CYS A 11 -12.272 3.472 3.369 1.00 0.00 H new ATOM 121 N GLY A 12 -13.479 1.291 5.014 1.00 0.00 N ATOM 122 CA GLY A 12 -14.723 0.548 4.927 1.00 0.00 C ATOM 123 C GLY A 12 -15.804 1.314 4.190 1.00 0.00 C ATOM 124 O GLY A 12 -16.606 0.725 3.466 1.00 0.00 O ATOM 0 H GLY A 12 -13.046 1.509 4.117 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -14.542 -0.399 4.419 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -15.071 0.309 5.932 1.00 0.00 H new ATOM 128 N GLU A 13 -15.828 2.630 4.377 1.00 0.00 N ATOM 129 CA GLU A 13 -16.821 3.475 3.726 1.00 0.00 C ATOM 130 C GLU A 13 -16.944 3.130 2.245 1.00 0.00 C ATOM 131 O GLU A 13 -15.991 2.655 1.626 1.00 0.00 O ATOM 132 CB GLU A 13 -16.451 4.951 3.888 1.00 0.00 C ATOM 133 CG GLU A 13 -16.306 5.388 5.336 1.00 0.00 C ATOM 134 CD GLU A 13 -17.640 5.492 6.050 1.00 0.00 C ATOM 135 OE1 GLU A 13 -18.235 4.437 6.352 1.00 0.00 O ATOM 136 OE2 GLU A 13 -18.087 6.629 6.307 1.00 0.00 O ATOM 0 H GLU A 13 -15.171 3.133 4.974 1.00 0.00 H new ATOM 0 HA GLU A 13 -17.784 3.294 4.204 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -15.514 5.141 3.365 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -17.214 5.563 3.408 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -15.670 4.678 5.864 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -15.803 6.354 5.371 1.00 0.00 H new ATOM 143 N PHE A 14 -18.124 3.370 1.684 1.00 0.00 N ATOM 144 CA PHE A 14 -18.373 3.083 0.276 1.00 0.00 C ATOM 145 C PHE A 14 -17.741 4.147 -0.617 1.00 0.00 C ATOM 146 O PHE A 14 -17.805 5.340 -0.318 1.00 0.00 O ATOM 147 CB PHE A 14 -19.878 3.004 0.008 1.00 0.00 C ATOM 148 CG PHE A 14 -20.224 2.269 -1.255 1.00 0.00 C ATOM 149 CD1 PHE A 14 -20.039 0.899 -1.347 1.00 0.00 C ATOM 150 CD2 PHE A 14 -20.736 2.947 -2.349 1.00 0.00 C ATOM 151 CE1 PHE A 14 -20.356 0.220 -2.509 1.00 0.00 C ATOM 152 CE2 PHE A 14 -21.056 2.273 -3.513 1.00 0.00 C ATOM 153 CZ PHE A 14 -20.866 0.908 -3.592 1.00 0.00 C ATOM 0 H PHE A 14 -18.923 3.762 2.182 1.00 0.00 H new ATOM 0 HA PHE A 14 -17.918 2.121 0.042 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -20.364 2.511 0.850 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -20.283 4.015 -0.047 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -19.643 0.356 -0.502 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -20.887 4.015 -2.292 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -20.205 -0.848 -2.569 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -21.454 2.814 -4.359 1.00 0.00 H new ATOM 0 HZ PHE A 14 -21.116 0.379 -4.500 1.00 0.00 H new ATOM 163 N ILE A 15 -17.131 3.706 -1.712 1.00 0.00 N ATOM 164 CA ILE A 15 -16.488 4.620 -2.648 1.00 0.00 C ATOM 165 C ILE A 15 -17.480 5.129 -3.688 1.00 0.00 C ATOM 166 O ILE A 15 -18.192 4.345 -4.317 1.00 0.00 O ATOM 167 CB ILE A 15 -15.305 3.947 -3.368 1.00 0.00 C ATOM 168 CG1 ILE A 15 -14.451 3.163 -2.370 1.00 0.00 C ATOM 169 CG2 ILE A 15 -14.463 4.988 -4.090 1.00 0.00 C ATOM 170 CD1 ILE A 15 -13.636 2.059 -3.007 1.00 0.00 C ATOM 0 H ILE A 15 -17.069 2.722 -1.973 1.00 0.00 H new ATOM 0 HA ILE A 15 -16.115 5.461 -2.063 1.00 0.00 H new ATOM 0 HB ILE A 15 -15.699 3.249 -4.107 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -13.778 3.852 -1.860 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -15.101 2.731 -1.609 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -13.631 4.497 -4.594 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -15.078 5.507 -4.826 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -14.076 5.708 -3.368 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -13.056 1.546 -2.240 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -14.304 1.348 -3.493 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -12.960 2.487 -3.748 1.00 0.00 H new ATOM 182 N ILE A 16 -17.519 6.445 -3.866 1.00 0.00 N ATOM 183 CA ILE A 16 -18.421 7.058 -4.833 1.00 0.00 C ATOM 184 C ILE A 16 -17.667 7.994 -5.771 1.00 0.00 C ATOM 185 O ILE A 16 -17.248 9.081 -5.376 1.00 0.00 O ATOM 186 CB ILE A 16 -19.545 7.846 -4.134 1.00 0.00 C ATOM 187 CG1 ILE A 16 -20.200 6.989 -3.049 1.00 0.00 C ATOM 188 CG2 ILE A 16 -20.580 8.306 -5.149 1.00 0.00 C ATOM 189 CD1 ILE A 16 -21.202 7.744 -2.204 1.00 0.00 C ATOM 0 H ILE A 16 -16.937 7.107 -3.353 1.00 0.00 H new ATOM 0 HA ILE A 16 -18.863 6.246 -5.411 1.00 0.00 H new ATOM 0 HB ILE A 16 -19.111 8.727 -3.662 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -20.699 6.142 -3.519 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -19.424 6.582 -2.401 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -21.368 8.861 -4.639 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -20.103 8.949 -5.889 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -21.012 7.438 -5.647 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -21.626 7.074 -1.456 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -20.704 8.576 -1.705 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -21.999 8.128 -2.841 1.00 0.00 H new ATOM 201 N GLY A 17 -17.500 7.564 -7.019 1.00 0.00 N ATOM 202 CA GLY A 17 -16.798 8.376 -7.995 1.00 0.00 C ATOM 203 C GLY A 17 -15.536 7.709 -8.505 1.00 0.00 C ATOM 204 O GLY A 17 -15.488 7.246 -9.645 1.00 0.00 O ATOM 0 H GLY A 17 -17.838 6.668 -7.370 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -17.461 8.583 -8.835 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -16.542 9.336 -7.547 1.00 0.00 H new ATOM 208 N ARG A 18 -14.512 7.660 -7.660 1.00 0.00 N ATOM 209 CA ARG A 18 -13.242 7.047 -8.033 1.00 0.00 C ATOM 210 C ARG A 18 -12.938 5.844 -7.145 1.00 0.00 C ATOM 211 O ARG A 18 -12.814 5.973 -5.927 1.00 0.00 O ATOM 212 CB ARG A 18 -12.109 8.069 -7.931 1.00 0.00 C ATOM 213 CG ARG A 18 -10.726 7.440 -7.864 1.00 0.00 C ATOM 214 CD ARG A 18 -9.645 8.426 -8.279 1.00 0.00 C ATOM 215 NE ARG A 18 -8.526 7.764 -8.944 1.00 0.00 N ATOM 216 CZ ARG A 18 -8.510 7.471 -10.239 1.00 0.00 C ATOM 217 NH1 ARG A 18 -9.547 7.780 -11.005 1.00 0.00 N ATOM 218 NH2 ARG A 18 -7.455 6.868 -10.771 1.00 0.00 N ATOM 0 H ARG A 18 -14.536 8.037 -6.713 1.00 0.00 H new ATOM 0 HA ARG A 18 -13.321 6.705 -9.065 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -12.154 8.736 -8.792 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -12.263 8.683 -7.043 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -10.532 7.092 -6.849 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -10.691 6.565 -8.513 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -10.073 9.173 -8.947 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -9.281 8.957 -7.399 1.00 0.00 H new ATOM 0 HE ARG A 18 -7.712 7.513 -8.383 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -10.360 8.244 -10.600 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -9.532 7.554 -11.999 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -6.655 6.629 -10.185 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -7.444 6.643 -11.766 1.00 0.00 H new ATOM 232 N VAL A 19 -12.820 4.673 -7.763 1.00 0.00 N ATOM 233 CA VAL A 19 -12.530 3.447 -7.030 1.00 0.00 C ATOM 234 C VAL A 19 -11.161 2.891 -7.408 1.00 0.00 C ATOM 235 O VAL A 19 -10.924 2.528 -8.560 1.00 0.00 O ATOM 236 CB VAL A 19 -13.599 2.370 -7.292 1.00 0.00 C ATOM 237 CG1 VAL A 19 -13.051 0.986 -6.979 1.00 0.00 C ATOM 238 CG2 VAL A 19 -14.851 2.653 -6.477 1.00 0.00 C ATOM 0 H VAL A 19 -12.921 4.548 -8.770 1.00 0.00 H new ATOM 0 HA VAL A 19 -12.535 3.703 -5.971 1.00 0.00 H new ATOM 0 HB VAL A 19 -13.867 2.398 -8.348 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -13.821 0.238 -7.170 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -12.186 0.786 -7.611 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -12.753 0.941 -5.931 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -15.596 1.882 -6.675 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -14.602 2.654 -5.416 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -15.254 3.627 -6.756 1.00 0.00 H new ATOM 248 N ILE A 20 -10.264 2.828 -6.429 1.00 0.00 N ATOM 249 CA ILE A 20 -8.919 2.315 -6.659 1.00 0.00 C ATOM 250 C ILE A 20 -8.866 0.805 -6.459 1.00 0.00 C ATOM 251 O ILE A 20 -8.918 0.314 -5.331 1.00 0.00 O ATOM 252 CB ILE A 20 -7.895 2.982 -5.722 1.00 0.00 C ATOM 253 CG1 ILE A 20 -8.126 4.494 -5.672 1.00 0.00 C ATOM 254 CG2 ILE A 20 -6.478 2.673 -6.181 1.00 0.00 C ATOM 255 CD1 ILE A 20 -7.849 5.192 -6.985 1.00 0.00 C ATOM 0 H ILE A 20 -10.444 3.126 -5.470 1.00 0.00 H new ATOM 0 HA ILE A 20 -8.663 2.552 -7.692 1.00 0.00 H new ATOM 0 HB ILE A 20 -8.027 2.579 -4.718 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -9.158 4.686 -5.379 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -7.489 4.925 -4.899 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -5.765 3.151 -5.509 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -6.319 1.595 -6.171 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -6.333 3.051 -7.193 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -8.034 6.261 -6.875 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -6.809 5.031 -7.270 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -8.504 4.788 -7.757 1.00 0.00 H new ATOM 267 N LYS A 21 -8.759 0.071 -7.562 1.00 0.00 N ATOM 268 CA LYS A 21 -8.694 -1.385 -7.509 1.00 0.00 C ATOM 269 C LYS A 21 -7.275 -1.856 -7.212 1.00 0.00 C ATOM 270 O LYS A 21 -6.358 -1.632 -8.002 1.00 0.00 O ATOM 271 CB LYS A 21 -9.176 -1.985 -8.832 1.00 0.00 C ATOM 272 CG LYS A 21 -10.686 -1.970 -8.993 1.00 0.00 C ATOM 273 CD LYS A 21 -11.318 -3.239 -8.448 1.00 0.00 C ATOM 274 CE LYS A 21 -12.763 -3.009 -8.033 1.00 0.00 C ATOM 275 NZ LYS A 21 -13.709 -3.256 -9.156 1.00 0.00 N ATOM 0 H LYS A 21 -8.715 0.461 -8.504 1.00 0.00 H new ATOM 0 HA LYS A 21 -9.346 -1.724 -6.704 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -8.726 -1.433 -9.657 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -8.822 -3.013 -8.905 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -11.099 -1.105 -8.474 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -10.939 -1.860 -10.048 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -11.276 -4.022 -9.205 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -10.744 -3.593 -7.591 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -13.010 -3.666 -7.199 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -12.880 -1.985 -7.678 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -14.683 -3.088 -8.833 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -13.490 -2.612 -9.943 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -13.616 -4.240 -9.478 1.00 0.00 H new ATOM 289 N ALA A 22 -7.101 -2.511 -6.068 1.00 0.00 N ATOM 290 CA ALA A 22 -5.793 -3.017 -5.669 1.00 0.00 C ATOM 291 C ALA A 22 -5.930 -4.200 -4.716 1.00 0.00 C ATOM 292 O ALA A 22 -7.013 -4.469 -4.198 1.00 0.00 O ATOM 293 CB ALA A 22 -4.973 -1.910 -5.025 1.00 0.00 C ATOM 0 H ALA A 22 -7.849 -2.703 -5.402 1.00 0.00 H new ATOM 0 HA ALA A 22 -5.276 -3.363 -6.564 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -3.999 -2.302 -4.732 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -4.837 -1.096 -5.737 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -5.494 -1.537 -4.143 1.00 0.00 H new ATOM 299 N MET A 23 -4.825 -4.903 -4.490 1.00 0.00 N ATOM 300 CA MET A 23 -4.822 -6.056 -3.598 1.00 0.00 C ATOM 301 C MET A 23 -6.100 -6.873 -3.763 1.00 0.00 C ATOM 302 O MET A 23 -6.588 -7.478 -2.809 1.00 0.00 O ATOM 303 CB MET A 23 -4.676 -5.604 -2.144 1.00 0.00 C ATOM 304 CG MET A 23 -3.474 -4.705 -1.906 1.00 0.00 C ATOM 305 SD MET A 23 -2.984 -4.646 -0.171 1.00 0.00 S ATOM 306 CE MET A 23 -1.496 -5.642 -0.205 1.00 0.00 C ATOM 0 H MET A 23 -3.920 -4.694 -4.912 1.00 0.00 H new ATOM 0 HA MET A 23 -3.972 -6.685 -3.861 1.00 0.00 H new ATOM 0 HB2 MET A 23 -5.580 -5.075 -1.844 1.00 0.00 H new ATOM 0 HB3 MET A 23 -4.594 -6.483 -1.505 1.00 0.00 H new ATOM 0 HG2 MET A 23 -2.635 -5.060 -2.505 1.00 0.00 H new ATOM 0 HG3 MET A 23 -3.706 -3.697 -2.249 1.00 0.00 H new ATOM 0 HE1 MET A 23 -1.026 -5.627 0.778 1.00 0.00 H new ATOM 0 HE2 MET A 23 -1.751 -6.668 -0.470 1.00 0.00 H new ATOM 0 HE3 MET A 23 -0.804 -5.238 -0.944 1.00 0.00 H new ATOM 316 N ASN A 24 -6.637 -6.886 -4.979 1.00 0.00 N ATOM 317 CA ASN A 24 -7.859 -7.628 -5.267 1.00 0.00 C ATOM 318 C ASN A 24 -9.031 -7.083 -4.456 1.00 0.00 C ATOM 319 O ASN A 24 -9.809 -7.844 -3.883 1.00 0.00 O ATOM 320 CB ASN A 24 -7.661 -9.114 -4.963 1.00 0.00 C ATOM 321 CG ASN A 24 -6.917 -9.836 -6.070 1.00 0.00 C ATOM 322 OD1 ASN A 24 -7.503 -10.613 -6.823 1.00 0.00 O ATOM 323 ND2 ASN A 24 -5.617 -9.582 -6.172 1.00 0.00 N ATOM 0 H ASN A 24 -6.245 -6.391 -5.780 1.00 0.00 H new ATOM 0 HA ASN A 24 -8.087 -7.508 -6.326 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -7.110 -9.221 -4.029 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -8.633 -9.585 -4.815 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -5.063 -10.039 -6.897 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -5.172 -8.930 -5.526 1.00 0.00 H new ATOM 330 N ASN A 25 -9.149 -5.760 -4.413 1.00 0.00 N ATOM 331 CA ASN A 25 -10.226 -5.113 -3.672 1.00 0.00 C ATOM 332 C ASN A 25 -10.302 -3.627 -4.010 1.00 0.00 C ATOM 333 O ASN A 25 -9.363 -3.057 -4.564 1.00 0.00 O ATOM 334 CB ASN A 25 -10.019 -5.295 -2.167 1.00 0.00 C ATOM 335 CG ASN A 25 -10.395 -6.687 -1.696 1.00 0.00 C ATOM 336 OD1 ASN A 25 -11.526 -7.134 -1.885 1.00 0.00 O ATOM 337 ND2 ASN A 25 -9.444 -7.379 -1.079 1.00 0.00 N ATOM 0 H ASN A 25 -8.513 -5.115 -4.882 1.00 0.00 H new ATOM 0 HA ASN A 25 -11.166 -5.582 -3.962 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -8.975 -5.100 -1.920 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -10.616 -4.559 -1.629 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -9.637 -8.321 -0.740 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -8.520 -6.968 -0.944 1.00 0.00 H new ATOM 344 N SER A 26 -11.428 -3.006 -3.672 1.00 0.00 N ATOM 345 CA SER A 26 -11.628 -1.587 -3.942 1.00 0.00 C ATOM 346 C SER A 26 -11.138 -0.737 -2.774 1.00 0.00 C ATOM 347 O SER A 26 -11.231 -1.142 -1.615 1.00 0.00 O ATOM 348 CB SER A 26 -13.107 -1.301 -4.209 1.00 0.00 C ATOM 349 OG SER A 26 -13.920 -1.788 -3.155 1.00 0.00 O ATOM 0 H SER A 26 -12.215 -3.463 -3.211 1.00 0.00 H new ATOM 0 HA SER A 26 -11.048 -1.326 -4.827 1.00 0.00 H new ATOM 0 HB2 SER A 26 -13.258 -0.228 -4.323 1.00 0.00 H new ATOM 0 HB3 SER A 26 -13.407 -1.766 -5.148 1.00 0.00 H new ATOM 0 HG SER A 26 -13.488 -1.600 -2.295 1.00 0.00 H new ATOM 355 N TRP A 27 -10.615 0.443 -3.088 1.00 0.00 N ATOM 356 CA TRP A 27 -10.109 1.351 -2.065 1.00 0.00 C ATOM 357 C TRP A 27 -10.260 2.804 -2.504 1.00 0.00 C ATOM 358 O TRP A 27 -10.602 3.083 -3.654 1.00 0.00 O ATOM 359 CB TRP A 27 -8.640 1.047 -1.765 1.00 0.00 C ATOM 360 CG TRP A 27 -8.341 -0.420 -1.692 1.00 0.00 C ATOM 361 CD1 TRP A 27 -8.511 -1.341 -2.685 1.00 0.00 C ATOM 362 CD2 TRP A 27 -7.820 -1.133 -0.565 1.00 0.00 C ATOM 363 NE1 TRP A 27 -8.128 -2.585 -2.244 1.00 0.00 N ATOM 364 CE2 TRP A 27 -7.699 -2.484 -0.947 1.00 0.00 C ATOM 365 CE3 TRP A 27 -7.441 -0.762 0.728 1.00 0.00 C ATOM 366 CZ2 TRP A 27 -7.217 -3.461 -0.080 1.00 0.00 C ATOM 367 CZ3 TRP A 27 -6.964 -1.734 1.587 1.00 0.00 C ATOM 368 CH2 TRP A 27 -6.854 -3.070 1.180 1.00 0.00 C ATOM 0 H TRP A 27 -10.530 0.793 -4.042 1.00 0.00 H new ATOM 0 HA TRP A 27 -10.696 1.201 -1.159 1.00 0.00 H new ATOM 0 HB2 TRP A 27 -8.018 1.500 -2.537 1.00 0.00 H new ATOM 0 HB3 TRP A 27 -8.365 1.514 -0.819 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -8.891 -1.124 -3.672 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -8.158 -3.444 -2.793 1.00 0.00 H new ATOM 0 HE3 TRP A 27 -7.519 0.266 1.050 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -7.133 -4.492 -0.391 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -6.671 -1.459 2.589 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -6.475 -3.806 1.874 1.00 0.00 H new ATOM 379 N HIS A 28 -10.005 3.726 -1.581 1.00 0.00 N ATOM 380 CA HIS A 28 -10.112 5.151 -1.874 1.00 0.00 C ATOM 381 C HIS A 28 -8.795 5.694 -2.419 1.00 0.00 C ATOM 382 O HIS A 28 -7.726 5.119 -2.214 1.00 0.00 O ATOM 383 CB HIS A 28 -10.515 5.922 -0.617 1.00 0.00 C ATOM 384 CG HIS A 28 -11.973 5.817 -0.290 1.00 0.00 C ATOM 385 ND1 HIS A 28 -12.441 5.326 0.910 1.00 0.00 N ATOM 386 CD2 HIS A 28 -13.068 6.143 -1.015 1.00 0.00 C ATOM 387 CE1 HIS A 28 -13.762 5.354 0.909 1.00 0.00 C ATOM 388 NE2 HIS A 28 -14.168 5.846 -0.248 1.00 0.00 N ATOM 0 H HIS A 28 -9.723 3.512 -0.624 1.00 0.00 H new ATOM 0 HA HIS A 28 -10.881 5.284 -2.635 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -9.934 5.552 0.228 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -10.255 6.973 -0.746 1.00 0.00 H new ATOM 0 HD1 HIS A 28 -11.859 4.993 1.678 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -13.076 6.559 -2.011 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -14.401 5.030 1.717 1.00 0.00 H new ATOM 396 N PRO A 29 -8.871 6.829 -3.131 1.00 0.00 N ATOM 397 CA PRO A 29 -7.695 7.474 -3.720 1.00 0.00 C ATOM 398 C PRO A 29 -6.778 8.083 -2.664 1.00 0.00 C ATOM 399 O PRO A 29 -5.746 8.670 -2.989 1.00 0.00 O ATOM 400 CB PRO A 29 -8.296 8.571 -4.602 1.00 0.00 C ATOM 401 CG PRO A 29 -9.620 8.869 -3.986 1.00 0.00 C ATOM 402 CD PRO A 29 -10.112 7.569 -3.414 1.00 0.00 C ATOM 0 HA PRO A 29 -7.071 6.765 -4.264 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -7.660 9.456 -4.622 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -8.406 8.235 -5.633 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -9.527 9.627 -3.208 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -10.317 9.258 -4.728 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -10.702 7.725 -2.511 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -10.747 7.034 -4.120 1.00 0.00 H new ATOM 410 N GLU A 30 -7.161 7.938 -1.399 1.00 0.00 N ATOM 411 CA GLU A 30 -6.372 8.475 -0.297 1.00 0.00 C ATOM 412 C GLU A 30 -6.088 7.396 0.744 1.00 0.00 C ATOM 413 O GLU A 30 -5.087 7.455 1.459 1.00 0.00 O ATOM 414 CB GLU A 30 -7.102 9.650 0.357 1.00 0.00 C ATOM 415 CG GLU A 30 -8.368 9.246 1.094 1.00 0.00 C ATOM 416 CD GLU A 30 -8.754 10.236 2.176 1.00 0.00 C ATOM 417 OE1 GLU A 30 -9.193 11.353 1.830 1.00 0.00 O ATOM 418 OE2 GLU A 30 -8.618 9.893 3.369 1.00 0.00 O ATOM 0 H GLU A 30 -8.012 7.454 -1.113 1.00 0.00 H new ATOM 0 HA GLU A 30 -5.422 8.826 -0.701 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -6.426 10.143 1.056 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -7.356 10.381 -0.410 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -9.187 9.156 0.380 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -8.226 8.262 1.541 1.00 0.00 H new ATOM 425 N CYS A 31 -6.976 6.410 0.824 1.00 0.00 N ATOM 426 CA CYS A 31 -6.823 5.318 1.778 1.00 0.00 C ATOM 427 C CYS A 31 -5.674 4.399 1.372 1.00 0.00 C ATOM 428 O CYS A 31 -4.775 4.123 2.167 1.00 0.00 O ATOM 429 CB CYS A 31 -8.122 4.515 1.878 1.00 0.00 C ATOM 430 SG CYS A 31 -9.429 5.334 2.848 1.00 0.00 S ATOM 0 H CYS A 31 -7.809 6.345 0.239 1.00 0.00 H new ATOM 0 HA CYS A 31 -6.594 5.749 2.753 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -8.497 4.323 0.872 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -7.904 3.546 2.327 1.00 0.00 H new ATOM 0 HG CYS A 31 -10.386 4.487 3.089 1.00 0.00 H new ATOM 435 N PHE A 32 -5.711 3.928 0.130 1.00 0.00 N ATOM 436 CA PHE A 32 -4.674 3.040 -0.382 1.00 0.00 C ATOM 437 C PHE A 32 -3.307 3.716 -0.335 1.00 0.00 C ATOM 438 O PHE A 32 -2.921 4.424 -1.266 1.00 0.00 O ATOM 439 CB PHE A 32 -4.998 2.616 -1.816 1.00 0.00 C ATOM 440 CG PHE A 32 -4.309 1.349 -2.237 1.00 0.00 C ATOM 441 CD1 PHE A 32 -4.549 0.160 -1.567 1.00 0.00 C ATOM 442 CD2 PHE A 32 -3.424 1.347 -3.302 1.00 0.00 C ATOM 443 CE1 PHE A 32 -3.916 -1.007 -1.952 1.00 0.00 C ATOM 444 CE2 PHE A 32 -2.788 0.183 -3.692 1.00 0.00 C ATOM 445 CZ PHE A 32 -3.036 -0.996 -3.016 1.00 0.00 C ATOM 0 H PHE A 32 -6.448 4.146 -0.541 1.00 0.00 H new ATOM 0 HA PHE A 32 -4.643 2.154 0.253 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -6.076 2.483 -1.912 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -4.713 3.418 -2.497 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -5.238 0.145 -0.735 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -3.228 2.266 -3.835 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -4.110 -1.927 -1.421 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -2.099 0.195 -4.523 1.00 0.00 H new ATOM 0 HZ PHE A 32 -2.542 -1.908 -3.319 1.00 0.00 H new ATOM 455 N ARG A 33 -2.580 3.493 0.754 1.00 0.00 N ATOM 456 CA ARG A 33 -1.257 4.082 0.924 1.00 0.00 C ATOM 457 C ARG A 33 -0.210 3.002 1.179 1.00 0.00 C ATOM 458 O ARG A 33 -0.545 1.845 1.436 1.00 0.00 O ATOM 459 CB ARG A 33 -1.265 5.083 2.081 1.00 0.00 C ATOM 460 CG ARG A 33 -2.312 6.175 1.934 1.00 0.00 C ATOM 461 CD ARG A 33 -2.170 7.232 3.018 1.00 0.00 C ATOM 462 NE ARG A 33 -1.322 8.342 2.593 1.00 0.00 N ATOM 463 CZ ARG A 33 -0.712 9.166 3.438 1.00 0.00 C ATOM 464 NH1 ARG A 33 -0.854 9.004 4.746 1.00 0.00 N ATOM 465 NH2 ARG A 33 0.044 10.153 2.974 1.00 0.00 N ATOM 0 H ARG A 33 -2.885 2.908 1.532 1.00 0.00 H new ATOM 0 HA ARG A 33 -0.999 4.604 0.003 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -1.440 4.546 3.013 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -0.280 5.544 2.159 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -2.217 6.642 0.954 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -3.308 5.735 1.982 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -3.156 7.611 3.286 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -1.749 6.777 3.915 1.00 0.00 H new ATOM 0 HE ARG A 33 -1.191 8.493 1.593 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -1.433 8.245 5.106 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -0.384 9.638 5.392 1.00 0.00 H new ATOM 0 HH21 ARG A 33 0.157 10.279 1.968 1.00 0.00 H new ATOM 0 HH22 ARG A 33 0.512 10.785 3.623 1.00 0.00 H new ATOM 479 N CYS A 34 1.060 3.387 1.106 1.00 0.00 N ATOM 480 CA CYS A 34 2.157 2.453 1.328 1.00 0.00 C ATOM 481 C CYS A 34 2.071 1.833 2.720 1.00 0.00 C ATOM 482 O CYS A 34 1.315 2.300 3.573 1.00 0.00 O ATOM 483 CB CYS A 34 3.501 3.162 1.155 1.00 0.00 C ATOM 484 SG CYS A 34 4.920 2.033 0.979 1.00 0.00 S ATOM 0 H CYS A 34 1.355 4.340 0.895 1.00 0.00 H new ATOM 0 HA CYS A 34 2.077 1.655 0.589 1.00 0.00 H new ATOM 0 HB2 CYS A 34 3.450 3.804 0.276 1.00 0.00 H new ATOM 0 HB3 CYS A 34 3.671 3.811 2.014 1.00 0.00 H new ATOM 0 HG CYS A 34 6.026 2.709 1.069 1.00 0.00 H new ATOM 489 N ASP A 35 2.850 0.781 2.942 1.00 0.00 N ATOM 490 CA ASP A 35 2.864 0.098 4.231 1.00 0.00 C ATOM 491 C ASP A 35 4.138 0.423 5.004 1.00 0.00 C ATOM 492 O ASP A 35 4.331 -0.043 6.128 1.00 0.00 O ATOM 493 CB ASP A 35 2.745 -1.414 4.032 1.00 0.00 C ATOM 494 CG ASP A 35 2.516 -2.153 5.336 1.00 0.00 C ATOM 495 OD1 ASP A 35 1.544 -1.819 6.045 1.00 0.00 O ATOM 496 OD2 ASP A 35 3.310 -3.065 5.647 1.00 0.00 O ATOM 0 H ASP A 35 3.480 0.382 2.246 1.00 0.00 H new ATOM 0 HA ASP A 35 2.010 0.449 4.810 1.00 0.00 H new ATOM 0 HB2 ASP A 35 1.922 -1.624 3.349 1.00 0.00 H new ATOM 0 HB3 ASP A 35 3.654 -1.788 3.560 1.00 0.00 H new ATOM 501 N LEU A 36 5.006 1.224 4.395 1.00 0.00 N ATOM 502 CA LEU A 36 6.263 1.611 5.026 1.00 0.00 C ATOM 503 C LEU A 36 6.346 3.125 5.190 1.00 0.00 C ATOM 504 O LEU A 36 6.925 3.625 6.156 1.00 0.00 O ATOM 505 CB LEU A 36 7.447 1.110 4.198 1.00 0.00 C ATOM 506 CG LEU A 36 7.642 -0.406 4.154 1.00 0.00 C ATOM 507 CD1 LEU A 36 8.268 -0.825 2.832 1.00 0.00 C ATOM 508 CD2 LEU A 36 8.500 -0.868 5.322 1.00 0.00 C ATOM 0 H LEU A 36 4.862 1.618 3.465 1.00 0.00 H new ATOM 0 HA LEU A 36 6.301 1.155 6.015 1.00 0.00 H new ATOM 0 HB2 LEU A 36 7.329 1.471 3.176 1.00 0.00 H new ATOM 0 HB3 LEU A 36 8.357 1.562 4.592 1.00 0.00 H new ATOM 0 HG LEU A 36 6.665 -0.881 4.237 1.00 0.00 H new ATOM 0 HD11 LEU A 36 8.399 -1.907 2.818 1.00 0.00 H new ATOM 0 HD12 LEU A 36 7.616 -0.528 2.010 1.00 0.00 H new ATOM 0 HD13 LEU A 36 9.238 -0.340 2.719 1.00 0.00 H new ATOM 0 HD21 LEU A 36 8.628 -1.949 5.274 1.00 0.00 H new ATOM 0 HD22 LEU A 36 9.476 -0.385 5.270 1.00 0.00 H new ATOM 0 HD23 LEU A 36 8.012 -0.602 6.260 1.00 0.00 H new ATOM 520 N CYS A 37 5.763 3.851 4.242 1.00 0.00 N ATOM 521 CA CYS A 37 5.769 5.308 4.282 1.00 0.00 C ATOM 522 C CYS A 37 4.350 5.861 4.189 1.00 0.00 C ATOM 523 O CYS A 37 4.134 7.067 4.310 1.00 0.00 O ATOM 524 CB CYS A 37 6.621 5.866 3.140 1.00 0.00 C ATOM 525 SG CYS A 37 5.923 5.578 1.482 1.00 0.00 S ATOM 0 H CYS A 37 5.280 3.454 3.436 1.00 0.00 H new ATOM 0 HA CYS A 37 6.199 5.619 5.234 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.749 6.938 3.287 1.00 0.00 H new ATOM 0 HB3 CYS A 37 7.613 5.417 3.188 1.00 0.00 H new ATOM 0 HG CYS A 37 6.713 6.087 0.584 1.00 0.00 H new ATOM 530 N GLN A 38 3.387 4.970 3.974 1.00 0.00 N ATOM 531 CA GLN A 38 1.989 5.369 3.865 1.00 0.00 C ATOM 532 C GLN A 38 1.812 6.451 2.805 1.00 0.00 C ATOM 533 O GLN A 38 1.256 7.514 3.077 1.00 0.00 O ATOM 534 CB GLN A 38 1.473 5.873 5.215 1.00 0.00 C ATOM 535 CG GLN A 38 1.624 4.861 6.339 1.00 0.00 C ATOM 536 CD GLN A 38 0.402 3.978 6.497 1.00 0.00 C ATOM 537 OE1 GLN A 38 -0.718 4.469 6.646 1.00 0.00 O ATOM 538 NE2 GLN A 38 0.610 2.667 6.466 1.00 0.00 N ATOM 0 H GLN A 38 3.549 3.968 3.872 1.00 0.00 H new ATOM 0 HA GLN A 38 1.411 4.495 3.566 1.00 0.00 H new ATOM 0 HB2 GLN A 38 2.009 6.784 5.483 1.00 0.00 H new ATOM 0 HB3 GLN A 38 0.421 6.140 5.116 1.00 0.00 H new ATOM 0 HG2 GLN A 38 2.496 4.237 6.146 1.00 0.00 H new ATOM 0 HG3 GLN A 38 1.810 5.388 7.275 1.00 0.00 H new ATOM 0 HE21 GLN A 38 1.555 2.303 6.340 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -0.175 2.024 6.568 1.00 0.00 H new ATOM 547 N GLU A 39 2.290 6.172 1.596 1.00 0.00 N ATOM 548 CA GLU A 39 2.186 7.122 0.495 1.00 0.00 C ATOM 549 C GLU A 39 1.081 6.713 -0.474 1.00 0.00 C ATOM 550 O GLU A 39 1.017 5.563 -0.911 1.00 0.00 O ATOM 551 CB GLU A 39 3.520 7.225 -0.247 1.00 0.00 C ATOM 552 CG GLU A 39 3.429 7.989 -1.557 1.00 0.00 C ATOM 553 CD GLU A 39 4.774 8.518 -2.018 1.00 0.00 C ATOM 554 OE1 GLU A 39 5.128 9.653 -1.636 1.00 0.00 O ATOM 555 OE2 GLU A 39 5.472 7.796 -2.761 1.00 0.00 O ATOM 0 H GLU A 39 2.753 5.296 1.355 1.00 0.00 H new ATOM 0 HA GLU A 39 1.936 8.097 0.913 1.00 0.00 H new ATOM 0 HB2 GLU A 39 4.249 7.714 0.399 1.00 0.00 H new ATOM 0 HB3 GLU A 39 3.894 6.221 -0.447 1.00 0.00 H new ATOM 0 HG2 GLU A 39 3.016 7.336 -2.326 1.00 0.00 H new ATOM 0 HG3 GLU A 39 2.736 8.822 -1.440 1.00 0.00 H new ATOM 562 N VAL A 40 0.212 7.662 -0.807 1.00 0.00 N ATOM 563 CA VAL A 40 -0.890 7.402 -1.725 1.00 0.00 C ATOM 564 C VAL A 40 -0.423 6.588 -2.927 1.00 0.00 C ATOM 565 O VAL A 40 0.373 7.061 -3.740 1.00 0.00 O ATOM 566 CB VAL A 40 -1.528 8.712 -2.223 1.00 0.00 C ATOM 567 CG1 VAL A 40 -2.696 8.419 -3.151 1.00 0.00 C ATOM 568 CG2 VAL A 40 -1.972 9.568 -1.046 1.00 0.00 C ATOM 0 H VAL A 40 0.250 8.618 -0.454 1.00 0.00 H new ATOM 0 HA VAL A 40 -1.636 6.832 -1.171 1.00 0.00 H new ATOM 0 HB VAL A 40 -0.780 9.269 -2.787 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -3.134 9.357 -3.492 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -2.344 7.849 -4.011 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -3.449 7.841 -2.616 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -2.421 10.490 -1.416 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -2.705 9.020 -0.453 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -1.109 9.808 -0.425 1.00 0.00 H new ATOM 578 N LEU A 41 -0.924 5.362 -3.035 1.00 0.00 N ATOM 579 CA LEU A 41 -0.559 4.481 -4.139 1.00 0.00 C ATOM 580 C LEU A 41 -1.676 4.416 -5.175 1.00 0.00 C ATOM 581 O LEU A 41 -2.011 3.342 -5.675 1.00 0.00 O ATOM 582 CB LEU A 41 -0.250 3.077 -3.617 1.00 0.00 C ATOM 583 CG LEU A 41 0.305 2.998 -2.194 1.00 0.00 C ATOM 584 CD1 LEU A 41 -0.073 1.675 -1.546 1.00 0.00 C ATOM 585 CD2 LEU A 41 1.817 3.177 -2.201 1.00 0.00 C ATOM 0 H LEU A 41 -1.584 4.956 -2.372 1.00 0.00 H new ATOM 0 HA LEU A 41 0.332 4.888 -4.617 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -1.164 2.485 -3.663 1.00 0.00 H new ATOM 0 HB3 LEU A 41 0.467 2.610 -4.292 1.00 0.00 H new ATOM 0 HG LEU A 41 -0.135 3.805 -1.608 1.00 0.00 H new ATOM 0 HD11 LEU A 41 0.331 1.637 -0.534 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -1.159 1.586 -1.507 1.00 0.00 H new ATOM 0 HD13 LEU A 41 0.338 0.853 -2.132 1.00 0.00 H new ATOM 0 HD21 LEU A 41 2.195 3.118 -1.180 1.00 0.00 H new ATOM 0 HD22 LEU A 41 2.274 2.391 -2.803 1.00 0.00 H new ATOM 0 HD23 LEU A 41 2.066 4.150 -2.625 1.00 0.00 H new ATOM 597 N ALA A 42 -2.249 5.572 -5.495 1.00 0.00 N ATOM 598 CA ALA A 42 -3.325 5.646 -6.475 1.00 0.00 C ATOM 599 C ALA A 42 -2.782 5.965 -7.864 1.00 0.00 C ATOM 600 O ALA A 42 -3.000 5.212 -8.814 1.00 0.00 O ATOM 601 CB ALA A 42 -4.350 6.690 -6.055 1.00 0.00 C ATOM 0 H ALA A 42 -1.986 6.470 -5.089 1.00 0.00 H new ATOM 0 HA ALA A 42 -3.811 4.671 -6.518 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -5.148 6.735 -6.796 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -4.769 6.419 -5.086 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -3.868 7.665 -5.982 1.00 0.00 H new ATOM 607 N ASP A 43 -2.075 7.084 -7.975 1.00 0.00 N ATOM 608 CA ASP A 43 -1.500 7.501 -9.249 1.00 0.00 C ATOM 609 C ASP A 43 -0.125 6.874 -9.456 1.00 0.00 C ATOM 610 O ASP A 43 0.239 6.510 -10.575 1.00 0.00 O ATOM 611 CB ASP A 43 -1.393 9.026 -9.309 1.00 0.00 C ATOM 612 CG ASP A 43 -2.712 9.711 -9.011 1.00 0.00 C ATOM 613 OD1 ASP A 43 -3.624 9.636 -9.861 1.00 0.00 O ATOM 614 OD2 ASP A 43 -2.832 10.323 -7.929 1.00 0.00 O ATOM 0 H ASP A 43 -1.886 7.718 -7.199 1.00 0.00 H new ATOM 0 HA ASP A 43 -2.159 7.159 -10.047 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -0.642 9.363 -8.594 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -1.047 9.324 -10.299 1.00 0.00 H new ATOM 619 N ILE A 44 0.633 6.751 -8.372 1.00 0.00 N ATOM 620 CA ILE A 44 1.967 6.168 -8.436 1.00 0.00 C ATOM 621 C ILE A 44 1.899 4.646 -8.515 1.00 0.00 C ATOM 622 O ILE A 44 2.826 3.997 -8.996 1.00 0.00 O ATOM 623 CB ILE A 44 2.816 6.570 -7.216 1.00 0.00 C ATOM 624 CG1 ILE A 44 2.173 6.054 -5.927 1.00 0.00 C ATOM 625 CG2 ILE A 44 2.985 8.081 -7.162 1.00 0.00 C ATOM 626 CD1 ILE A 44 3.086 6.130 -4.723 1.00 0.00 C ATOM 0 H ILE A 44 0.346 7.047 -7.439 1.00 0.00 H new ATOM 0 HA ILE A 44 2.438 6.556 -9.340 1.00 0.00 H new ATOM 0 HB ILE A 44 3.803 6.117 -7.314 1.00 0.00 H new ATOM 0 HG12 ILE A 44 1.270 6.630 -5.725 1.00 0.00 H new ATOM 0 HG13 ILE A 44 1.864 5.019 -6.074 1.00 0.00 H new ATOM 0 HG21 ILE A 44 3.587 8.349 -6.294 1.00 0.00 H new ATOM 0 HG22 ILE A 44 3.483 8.424 -8.069 1.00 0.00 H new ATOM 0 HG23 ILE A 44 2.006 8.554 -7.084 1.00 0.00 H new ATOM 0 HD11 ILE A 44 2.564 5.748 -3.846 1.00 0.00 H new ATOM 0 HD12 ILE A 44 3.978 5.530 -4.904 1.00 0.00 H new ATOM 0 HD13 ILE A 44 3.375 7.167 -4.550 1.00 0.00 H new ATOM 638 N GLY A 45 0.792 4.083 -8.039 1.00 0.00 N ATOM 639 CA GLY A 45 0.622 2.642 -8.066 1.00 0.00 C ATOM 640 C GLY A 45 1.269 1.960 -6.878 1.00 0.00 C ATOM 641 O GLY A 45 1.985 2.594 -6.103 1.00 0.00 O ATOM 0 H GLY A 45 0.010 4.599 -7.635 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -0.442 2.405 -8.082 1.00 0.00 H new ATOM 0 HA3 GLY A 45 1.051 2.246 -8.986 1.00 0.00 H new ATOM 645 N PHE A 46 1.016 0.663 -6.732 1.00 0.00 N ATOM 646 CA PHE A 46 1.577 -0.106 -5.628 1.00 0.00 C ATOM 647 C PHE A 46 2.349 -1.317 -6.145 1.00 0.00 C ATOM 648 O PHE A 46 2.280 -1.652 -7.327 1.00 0.00 O ATOM 649 CB PHE A 46 0.466 -0.562 -4.679 1.00 0.00 C ATOM 650 CG PHE A 46 -0.476 -1.556 -5.295 1.00 0.00 C ATOM 651 CD1 PHE A 46 -1.363 -1.168 -6.286 1.00 0.00 C ATOM 652 CD2 PHE A 46 -0.477 -2.878 -4.880 1.00 0.00 C ATOM 653 CE1 PHE A 46 -2.231 -2.081 -6.855 1.00 0.00 C ATOM 654 CE2 PHE A 46 -1.343 -3.795 -5.445 1.00 0.00 C ATOM 655 CZ PHE A 46 -2.222 -3.396 -6.433 1.00 0.00 C ATOM 0 H PHE A 46 0.426 0.123 -7.365 1.00 0.00 H new ATOM 0 HA PHE A 46 2.268 0.538 -5.084 1.00 0.00 H new ATOM 0 HB2 PHE A 46 0.917 -1.003 -3.790 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -0.101 0.309 -4.351 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -1.376 -0.140 -6.618 1.00 0.00 H new ATOM 0 HD2 PHE A 46 0.207 -3.195 -4.106 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -2.916 -1.766 -7.629 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -1.332 -4.823 -5.114 1.00 0.00 H new ATOM 0 HZ PHE A 46 -2.901 -4.111 -6.874 1.00 0.00 H new ATOM 665 N VAL A 47 3.083 -1.969 -5.250 1.00 0.00 N ATOM 666 CA VAL A 47 3.868 -3.143 -5.614 1.00 0.00 C ATOM 667 C VAL A 47 3.685 -4.264 -4.596 1.00 0.00 C ATOM 668 O VAL A 47 4.289 -4.247 -3.523 1.00 0.00 O ATOM 669 CB VAL A 47 5.366 -2.805 -5.725 1.00 0.00 C ATOM 670 CG1 VAL A 47 6.158 -4.025 -6.169 1.00 0.00 C ATOM 671 CG2 VAL A 47 5.579 -1.643 -6.683 1.00 0.00 C ATOM 0 H VAL A 47 3.151 -1.705 -4.267 1.00 0.00 H new ATOM 0 HA VAL A 47 3.506 -3.476 -6.587 1.00 0.00 H new ATOM 0 HB VAL A 47 5.727 -2.506 -4.741 1.00 0.00 H new ATOM 0 HG11 VAL A 47 7.214 -3.766 -6.242 1.00 0.00 H new ATOM 0 HG12 VAL A 47 6.030 -4.826 -5.441 1.00 0.00 H new ATOM 0 HG13 VAL A 47 5.798 -4.358 -7.143 1.00 0.00 H new ATOM 0 HG21 VAL A 47 6.643 -1.417 -6.750 1.00 0.00 H new ATOM 0 HG22 VAL A 47 5.202 -1.911 -7.670 1.00 0.00 H new ATOM 0 HG23 VAL A 47 5.044 -0.767 -6.317 1.00 0.00 H new ATOM 681 N LYS A 48 2.848 -5.237 -4.939 1.00 0.00 N ATOM 682 CA LYS A 48 2.586 -6.368 -4.057 1.00 0.00 C ATOM 683 C LYS A 48 3.889 -6.959 -3.529 1.00 0.00 C ATOM 684 O LYS A 48 4.751 -7.376 -4.302 1.00 0.00 O ATOM 685 CB LYS A 48 1.789 -7.444 -4.797 1.00 0.00 C ATOM 686 CG LYS A 48 0.285 -7.303 -4.640 1.00 0.00 C ATOM 687 CD LYS A 48 -0.164 -7.659 -3.232 1.00 0.00 C ATOM 688 CE LYS A 48 -0.056 -9.154 -2.974 1.00 0.00 C ATOM 689 NZ LYS A 48 -1.076 -9.623 -1.996 1.00 0.00 N ATOM 0 H LYS A 48 2.339 -5.265 -5.822 1.00 0.00 H new ATOM 0 HA LYS A 48 2.001 -6.009 -3.210 1.00 0.00 H new ATOM 0 HB2 LYS A 48 2.040 -7.406 -5.857 1.00 0.00 H new ATOM 0 HB3 LYS A 48 2.094 -8.425 -4.432 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -0.011 -6.280 -4.870 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -0.219 -7.950 -5.358 1.00 0.00 H new ATOM 0 HD2 LYS A 48 0.445 -7.119 -2.507 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -1.195 -7.337 -3.085 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -0.178 -9.694 -3.913 1.00 0.00 H new ATOM 0 HE3 LYS A 48 0.941 -9.387 -2.599 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -0.969 -10.647 -1.847 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -0.944 -9.126 -1.092 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -2.028 -9.424 -2.365 1.00 0.00 H new ATOM 703 N ASN A 49 4.025 -6.994 -2.207 1.00 0.00 N ATOM 704 CA ASN A 49 5.223 -7.535 -1.576 1.00 0.00 C ATOM 705 C ASN A 49 4.892 -8.154 -0.221 1.00 0.00 C ATOM 706 O ASN A 49 4.227 -7.535 0.610 1.00 0.00 O ATOM 707 CB ASN A 49 6.275 -6.438 -1.404 1.00 0.00 C ATOM 708 CG ASN A 49 7.514 -6.932 -0.683 1.00 0.00 C ATOM 709 OD1 ASN A 49 7.613 -8.107 -0.329 1.00 0.00 O ATOM 710 ND2 ASN A 49 8.467 -6.034 -0.461 1.00 0.00 N ATOM 0 H ASN A 49 3.320 -6.654 -1.552 1.00 0.00 H new ATOM 0 HA ASN A 49 5.624 -8.314 -2.224 1.00 0.00 H new ATOM 0 HB2 ASN A 49 6.558 -6.053 -2.384 1.00 0.00 H new ATOM 0 HB3 ASN A 49 5.842 -5.607 -0.848 1.00 0.00 H new ATOM 0 HD21 ASN A 49 9.324 -6.308 0.021 1.00 0.00 H new ATOM 0 HD22 ASN A 49 8.342 -5.071 -0.772 1.00 0.00 H new ATOM 717 N ALA A 50 5.360 -9.379 -0.006 1.00 0.00 N ATOM 718 CA ALA A 50 5.116 -10.081 1.249 1.00 0.00 C ATOM 719 C ALA A 50 3.673 -9.899 1.708 1.00 0.00 C ATOM 720 O ALA A 50 3.379 -9.952 2.901 1.00 0.00 O ATOM 721 CB ALA A 50 6.078 -9.594 2.322 1.00 0.00 C ATOM 0 H ALA A 50 5.910 -9.906 -0.684 1.00 0.00 H new ATOM 0 HA ALA A 50 5.285 -11.145 1.080 1.00 0.00 H new ATOM 0 HB1 ALA A 50 5.884 -10.127 3.253 1.00 0.00 H new ATOM 0 HB2 ALA A 50 7.103 -9.781 2.003 1.00 0.00 H new ATOM 0 HB3 ALA A 50 5.936 -8.525 2.479 1.00 0.00 H new ATOM 727 N GLY A 51 2.775 -9.682 0.751 1.00 0.00 N ATOM 728 CA GLY A 51 1.373 -9.495 1.078 1.00 0.00 C ATOM 729 C GLY A 51 1.087 -8.112 1.629 1.00 0.00 C ATOM 730 O GLY A 51 0.251 -7.953 2.519 1.00 0.00 O ATOM 0 H GLY A 51 2.993 -9.632 -0.244 1.00 0.00 H new ATOM 0 HA2 GLY A 51 0.770 -9.659 0.185 1.00 0.00 H new ATOM 0 HA3 GLY A 51 1.070 -10.244 1.810 1.00 0.00 H new ATOM 734 N ARG A 52 1.781 -7.110 1.100 1.00 0.00 N ATOM 735 CA ARG A 52 1.599 -5.735 1.547 1.00 0.00 C ATOM 736 C ARG A 52 1.736 -4.761 0.380 1.00 0.00 C ATOM 737 O ARG A 52 2.585 -4.939 -0.494 1.00 0.00 O ATOM 738 CB ARG A 52 2.618 -5.390 2.635 1.00 0.00 C ATOM 739 CG ARG A 52 2.553 -6.309 3.844 1.00 0.00 C ATOM 740 CD ARG A 52 3.810 -6.202 4.693 1.00 0.00 C ATOM 741 NE ARG A 52 3.953 -7.335 5.604 1.00 0.00 N ATOM 742 CZ ARG A 52 4.660 -7.290 6.727 1.00 0.00 C ATOM 743 NH1 ARG A 52 5.285 -6.174 7.077 1.00 0.00 N ATOM 744 NH2 ARG A 52 4.743 -8.363 7.503 1.00 0.00 N ATOM 0 H ARG A 52 2.475 -7.225 0.361 1.00 0.00 H new ATOM 0 HA ARG A 52 0.594 -5.644 1.958 1.00 0.00 H new ATOM 0 HB2 ARG A 52 3.620 -5.434 2.209 1.00 0.00 H new ATOM 0 HB3 ARG A 52 2.455 -4.363 2.961 1.00 0.00 H new ATOM 0 HG2 ARG A 52 1.682 -6.056 4.448 1.00 0.00 H new ATOM 0 HG3 ARG A 52 2.423 -7.339 3.513 1.00 0.00 H new ATOM 0 HD2 ARG A 52 4.683 -6.147 4.043 1.00 0.00 H new ATOM 0 HD3 ARG A 52 3.782 -5.276 5.268 1.00 0.00 H new ATOM 0 HE ARG A 52 3.484 -8.209 5.364 1.00 0.00 H new ATOM 0 HH11 ARG A 52 5.223 -5.347 6.483 1.00 0.00 H new ATOM 0 HH12 ARG A 52 5.827 -6.142 7.940 1.00 0.00 H new ATOM 0 HH21 ARG A 52 4.264 -9.223 7.237 1.00 0.00 H new ATOM 0 HH22 ARG A 52 5.286 -8.328 8.366 1.00 0.00 H new ATOM 758 N HIS A 53 0.893 -3.733 0.372 1.00 0.00 N ATOM 759 CA HIS A 53 0.920 -2.731 -0.687 1.00 0.00 C ATOM 760 C HIS A 53 1.981 -1.671 -0.406 1.00 0.00 C ATOM 761 O HIS A 53 1.835 -0.859 0.509 1.00 0.00 O ATOM 762 CB HIS A 53 -0.452 -2.071 -0.829 1.00 0.00 C ATOM 763 CG HIS A 53 -0.921 -1.390 0.419 1.00 0.00 C ATOM 764 ND1 HIS A 53 -2.002 -0.534 0.449 1.00 0.00 N ATOM 765 CD2 HIS A 53 -0.450 -1.443 1.687 1.00 0.00 C ATOM 766 CE1 HIS A 53 -2.175 -0.089 1.681 1.00 0.00 C ATOM 767 NE2 HIS A 53 -1.246 -0.626 2.452 1.00 0.00 N ATOM 0 H HIS A 53 0.183 -3.572 1.087 1.00 0.00 H new ATOM 0 HA HIS A 53 1.172 -3.233 -1.621 1.00 0.00 H new ATOM 0 HB2 HIS A 53 -0.413 -1.342 -1.638 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -1.182 -2.828 -1.116 1.00 0.00 H new ATOM 0 HD1 HIS A 53 -2.578 -0.284 -0.355 1.00 0.00 H new ATOM 0 HD2 HIS A 53 0.395 -2.020 2.033 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -2.945 0.597 2.003 1.00 0.00 H new ATOM 776 N LEU A 54 3.048 -1.684 -1.197 1.00 0.00 N ATOM 777 CA LEU A 54 4.134 -0.724 -1.033 1.00 0.00 C ATOM 778 C LEU A 54 4.287 0.143 -2.279 1.00 0.00 C ATOM 779 O LEU A 54 3.673 -0.122 -3.312 1.00 0.00 O ATOM 780 CB LEU A 54 5.446 -1.454 -0.741 1.00 0.00 C ATOM 781 CG LEU A 54 5.330 -2.747 0.067 1.00 0.00 C ATOM 782 CD1 LEU A 54 6.635 -3.527 0.017 1.00 0.00 C ATOM 783 CD2 LEU A 54 4.943 -2.443 1.507 1.00 0.00 C ATOM 0 H LEU A 54 3.184 -2.349 -1.958 1.00 0.00 H new ATOM 0 HA LEU A 54 3.890 -0.077 -0.190 1.00 0.00 H new ATOM 0 HB2 LEU A 54 5.929 -1.685 -1.690 1.00 0.00 H new ATOM 0 HB3 LEU A 54 6.106 -0.772 -0.205 1.00 0.00 H new ATOM 0 HG LEU A 54 4.547 -3.361 -0.377 1.00 0.00 H new ATOM 0 HD11 LEU A 54 6.533 -4.444 0.598 1.00 0.00 H new ATOM 0 HD12 LEU A 54 6.870 -3.777 -1.018 1.00 0.00 H new ATOM 0 HD13 LEU A 54 7.438 -2.920 0.435 1.00 0.00 H new ATOM 0 HD21 LEU A 54 4.865 -3.375 2.067 1.00 0.00 H new ATOM 0 HD22 LEU A 54 5.704 -1.809 1.962 1.00 0.00 H new ATOM 0 HD23 LEU A 54 3.983 -1.928 1.525 1.00 0.00 H new ATOM 795 N CYS A 55 5.112 1.180 -2.174 1.00 0.00 N ATOM 796 CA CYS A 55 5.348 2.085 -3.291 1.00 0.00 C ATOM 797 C CYS A 55 6.694 1.796 -3.951 1.00 0.00 C ATOM 798 O CYS A 55 7.644 1.378 -3.289 1.00 0.00 O ATOM 799 CB CYS A 55 5.303 3.539 -2.815 1.00 0.00 C ATOM 800 SG CYS A 55 6.697 4.013 -1.742 1.00 0.00 S ATOM 0 H CYS A 55 5.628 1.414 -1.326 1.00 0.00 H new ATOM 0 HA CYS A 55 4.560 1.926 -4.027 1.00 0.00 H new ATOM 0 HB2 CYS A 55 5.289 4.195 -3.685 1.00 0.00 H new ATOM 0 HB3 CYS A 55 4.370 3.705 -2.276 1.00 0.00 H new ATOM 0 HG CYS A 55 6.241 4.550 -0.650 1.00 0.00 H new ATOM 805 N ARG A 56 6.766 2.022 -5.259 1.00 0.00 N ATOM 806 CA ARG A 56 7.994 1.785 -6.008 1.00 0.00 C ATOM 807 C ARG A 56 9.220 2.123 -5.165 1.00 0.00 C ATOM 808 O ARG A 56 10.138 1.318 -5.009 1.00 0.00 O ATOM 809 CB ARG A 56 8.001 2.615 -7.293 1.00 0.00 C ATOM 810 CG ARG A 56 7.607 1.825 -8.530 1.00 0.00 C ATOM 811 CD ARG A 56 8.762 0.980 -9.043 1.00 0.00 C ATOM 812 NE ARG A 56 9.630 1.729 -9.948 1.00 0.00 N ATOM 813 CZ ARG A 56 9.233 2.199 -11.125 1.00 0.00 C ATOM 814 NH1 ARG A 56 7.989 1.998 -11.537 1.00 0.00 N ATOM 815 NH2 ARG A 56 10.081 2.871 -11.893 1.00 0.00 N ATOM 0 H ARG A 56 5.989 2.369 -5.821 1.00 0.00 H new ATOM 0 HA ARG A 56 8.033 0.727 -6.266 1.00 0.00 H new ATOM 0 HB2 ARG A 56 7.317 3.456 -7.176 1.00 0.00 H new ATOM 0 HB3 ARG A 56 8.997 3.032 -7.441 1.00 0.00 H new ATOM 0 HG2 ARG A 56 6.759 1.181 -8.297 1.00 0.00 H new ATOM 0 HG3 ARG A 56 7.281 2.511 -9.312 1.00 0.00 H new ATOM 0 HD2 ARG A 56 9.347 0.616 -8.199 1.00 0.00 H new ATOM 0 HD3 ARG A 56 8.369 0.105 -9.560 1.00 0.00 H new ATOM 0 HE ARG A 56 10.593 1.900 -9.660 1.00 0.00 H new ATOM 0 HH11 ARG A 56 7.334 1.481 -10.950 1.00 0.00 H new ATOM 0 HH12 ARG A 56 7.687 2.360 -12.441 1.00 0.00 H new ATOM 0 HH21 ARG A 56 11.039 3.027 -11.580 1.00 0.00 H new ATOM 0 HH22 ARG A 56 9.775 3.231 -12.797 1.00 0.00 H new ATOM 829 N PRO A 57 9.236 3.344 -4.608 1.00 0.00 N ATOM 830 CA PRO A 57 10.343 3.817 -3.771 1.00 0.00 C ATOM 831 C PRO A 57 10.745 2.798 -2.710 1.00 0.00 C ATOM 832 O PRO A 57 11.851 2.258 -2.740 1.00 0.00 O ATOM 833 CB PRO A 57 9.777 5.078 -3.114 1.00 0.00 C ATOM 834 CG PRO A 57 8.732 5.561 -4.059 1.00 0.00 C ATOM 835 CD PRO A 57 8.176 4.355 -4.752 1.00 0.00 C ATOM 0 HA PRO A 57 11.248 3.992 -4.353 1.00 0.00 H new ATOM 0 HB2 PRO A 57 9.353 4.858 -2.134 1.00 0.00 H new ATOM 0 HB3 PRO A 57 10.553 5.829 -2.964 1.00 0.00 H new ATOM 0 HG2 PRO A 57 7.946 6.095 -3.525 1.00 0.00 H new ATOM 0 HG3 PRO A 57 9.157 6.258 -4.781 1.00 0.00 H new ATOM 0 HD2 PRO A 57 7.244 4.025 -4.293 1.00 0.00 H new ATOM 0 HD3 PRO A 57 7.960 4.561 -5.800 1.00 0.00 H new ATOM 843 N CYS A 58 9.839 2.538 -1.773 1.00 0.00 N ATOM 844 CA CYS A 58 10.098 1.583 -0.702 1.00 0.00 C ATOM 845 C CYS A 58 10.437 0.207 -1.270 1.00 0.00 C ATOM 846 O CYS A 58 11.556 -0.283 -1.112 1.00 0.00 O ATOM 847 CB CYS A 58 8.883 1.480 0.222 1.00 0.00 C ATOM 848 SG CYS A 58 8.484 3.025 1.100 1.00 0.00 S ATOM 0 H CYS A 58 8.918 2.976 -1.734 1.00 0.00 H new ATOM 0 HA CYS A 58 10.953 1.941 -0.129 1.00 0.00 H new ATOM 0 HB2 CYS A 58 8.017 1.175 -0.366 1.00 0.00 H new ATOM 0 HB3 CYS A 58 9.063 0.694 0.955 1.00 0.00 H new ATOM 0 HG CYS A 58 7.754 3.782 0.336 1.00 0.00 H new ATOM 853 N HIS A 59 9.464 -0.410 -1.932 1.00 0.00 N ATOM 854 CA HIS A 59 9.658 -1.729 -2.524 1.00 0.00 C ATOM 855 C HIS A 59 11.056 -1.854 -3.123 1.00 0.00 C ATOM 856 O HIS A 59 11.684 -2.909 -3.042 1.00 0.00 O ATOM 857 CB HIS A 59 8.604 -1.988 -3.601 1.00 0.00 C ATOM 858 CG HIS A 59 8.791 -3.289 -4.320 1.00 0.00 C ATOM 859 ND1 HIS A 59 9.013 -3.552 -5.629 1.00 0.00 N flip ATOM 860 CD2 HIS A 59 8.756 -4.512 -3.684 1.00 0.00 C flip ATOM 861 CE1 HIS A 59 9.108 -4.916 -5.759 1.00 0.00 C flip ATOM 862 NE2 HIS A 59 8.950 -5.472 -4.571 1.00 0.00 N flip ATOM 0 H HIS A 59 8.533 -0.018 -2.072 1.00 0.00 H new ATOM 0 HA HIS A 59 9.551 -2.474 -1.736 1.00 0.00 H new ATOM 0 HB2 HIS A 59 7.616 -1.975 -3.141 1.00 0.00 H new ATOM 0 HB3 HIS A 59 8.629 -1.174 -4.326 1.00 0.00 H new ATOM 0 HD2 HIS A 59 8.595 -4.662 -2.627 1.00 0.00 H new ATOM 0 HE1 HIS A 59 9.283 -5.448 -6.683 1.00 0.00 H new ATOM 0 HE2 HIS A 59 8.974 -6.472 -4.372 1.00 0.00 H new ATOM 871 N ASN A 60 11.536 -0.770 -3.724 1.00 0.00 N ATOM 872 CA ASN A 60 12.859 -0.760 -4.338 1.00 0.00 C ATOM 873 C ASN A 60 13.951 -0.882 -3.279 1.00 0.00 C ATOM 874 O ASN A 60 14.939 -1.591 -3.471 1.00 0.00 O ATOM 875 CB ASN A 60 13.059 0.524 -5.147 1.00 0.00 C ATOM 876 CG ASN A 60 12.563 0.391 -6.574 1.00 0.00 C ATOM 877 OD1 ASN A 60 12.943 -0.534 -7.291 1.00 0.00 O ATOM 878 ND2 ASN A 60 11.708 1.318 -6.991 1.00 0.00 N ATOM 0 H ASN A 60 11.029 0.112 -3.799 1.00 0.00 H new ATOM 0 HA ASN A 60 12.928 -1.618 -5.007 1.00 0.00 H new ATOM 0 HB2 ASN A 60 12.534 1.344 -4.658 1.00 0.00 H new ATOM 0 HB3 ASN A 60 14.118 0.784 -5.156 1.00 0.00 H new ATOM 0 HD21 ASN A 60 11.339 1.281 -7.941 1.00 0.00 H new ATOM 0 HD22 ASN A 60 11.421 2.067 -6.361 1.00 0.00 H new ATOM 885 N ARG A 61 13.765 -0.187 -2.162 1.00 0.00 N ATOM 886 CA ARG A 61 14.734 -0.217 -1.073 1.00 0.00 C ATOM 887 C ARG A 61 14.964 -1.645 -0.589 1.00 0.00 C ATOM 888 O ARG A 61 16.100 -2.056 -0.356 1.00 0.00 O ATOM 889 CB ARG A 61 14.255 0.656 0.088 1.00 0.00 C ATOM 890 CG ARG A 61 14.719 2.100 -0.003 1.00 0.00 C ATOM 891 CD ARG A 61 13.965 2.991 0.972 1.00 0.00 C ATOM 892 NE ARG A 61 12.744 3.536 0.383 1.00 0.00 N ATOM 893 CZ ARG A 61 12.065 4.550 0.907 1.00 0.00 C ATOM 894 NH1 ARG A 61 12.484 5.126 2.025 1.00 0.00 N ATOM 895 NH2 ARG A 61 10.963 4.989 0.312 1.00 0.00 N ATOM 0 H ARG A 61 12.952 0.404 -1.987 1.00 0.00 H new ATOM 0 HA ARG A 61 15.678 0.177 -1.449 1.00 0.00 H new ATOM 0 HB2 ARG A 61 13.166 0.635 0.122 1.00 0.00 H new ATOM 0 HB3 ARG A 61 14.611 0.227 1.025 1.00 0.00 H new ATOM 0 HG2 ARG A 61 15.788 2.154 0.205 1.00 0.00 H new ATOM 0 HG3 ARG A 61 14.574 2.466 -1.019 1.00 0.00 H new ATOM 0 HD2 ARG A 61 13.713 2.419 1.865 1.00 0.00 H new ATOM 0 HD3 ARG A 61 14.611 3.809 1.289 1.00 0.00 H new ATOM 0 HE ARG A 61 12.394 3.115 -0.478 1.00 0.00 H new ATOM 0 HH11 ARG A 61 13.330 4.791 2.485 1.00 0.00 H new ATOM 0 HH12 ARG A 61 11.960 5.905 2.425 1.00 0.00 H new ATOM 0 HH21 ARG A 61 10.637 4.548 -0.548 1.00 0.00 H new ATOM 0 HH22 ARG A 61 10.442 5.768 0.715 1.00 0.00 H new