USER MOD reduce.3.24.130724 H: found=0, std=0, add=442, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 444 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 4 HIS : no HD1:sc= -5.13! C(o=-13!,f=-6.2!) USER MOD Set 1.2: A 66 ASN : amide:sc= -7.94! K(o=-13!,f=-5.4) USER MOD Single : A 1 ILE N :NH3+ -159:sc= -0.656 (180deg=-1.52) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 55:sc= 0.0399 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -4.29! C(o=-4.3!,f=-9.2!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 MET CE :methyl 159:sc= -0.0148 (180deg=-0.677) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ -162:sc= 0 (180deg=-0.221) USER MOD Single : A 44 CYS SG : rot 180:sc= 0 USER MOD Single : A 47 THR OG1 : rot -61:sc= 1.2 USER MOD Single : A 50 SER OG : rot 180:sc=-0.00251 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 58 THR OG1 : rot 180:sc= -0.73 USER MOD Single : A 61 SER OG : rot 47:sc= -1.02! USER MOD Single : A 62 THR OG1 : rot -80:sc= 1.27 USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 HIS : no HD1:sc= -0.767 X(o=-0.77,f=-1.2) USER MOD Single : A 70 LYS NZ :NH3+ -166:sc= -0.977 (180deg=-1.02) USER MOD Single : A 71 GLN : amide:sc= -0.625 X(o=-0.63,f=-0.13) USER MOD Single : B 196 THR OG1 : rot -61:sc= 0.988 USER MOD Single : B 198 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -5.241 16.421 -7.480 1.00 0.00 N ATOM 2 CA ILE A 1 -4.555 15.106 -7.562 1.00 0.00 C ATOM 3 C ILE A 1 -5.106 14.131 -6.521 1.00 0.00 C ATOM 4 O ILE A 1 -5.935 13.279 -6.842 1.00 0.00 O ATOM 5 CB ILE A 1 -3.028 15.263 -7.370 1.00 0.00 C ATOM 6 CG1 ILE A 1 -2.451 16.161 -8.467 1.00 0.00 C ATOM 7 CG2 ILE A 1 -2.336 13.904 -7.373 1.00 0.00 C ATOM 8 CD1 ILE A 1 -2.374 17.620 -8.076 1.00 0.00 C ATOM 0 H1 ILE A 1 -5.125 16.930 -8.380 1.00 0.00 H new ATOM 0 H2 ILE A 1 -6.254 16.273 -7.294 1.00 0.00 H new ATOM 0 H3 ILE A 1 -4.826 16.982 -6.709 1.00 0.00 H new ATOM 0 HA ILE A 1 -4.746 14.702 -8.556 1.00 0.00 H new ATOM 0 HB ILE A 1 -2.848 15.730 -6.401 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -1.452 15.809 -8.725 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -3.064 16.065 -9.363 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -1.263 14.042 -7.236 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -2.730 13.293 -6.561 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -2.519 13.404 -8.324 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -1.956 18.196 -8.901 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -3.374 17.988 -7.846 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -1.737 17.728 -7.198 1.00 0.00 H new ATOM 22 N VAL A 2 -4.639 14.262 -5.277 1.00 0.00 N ATOM 23 CA VAL A 2 -5.075 13.394 -4.180 1.00 0.00 C ATOM 24 C VAL A 2 -5.087 11.920 -4.590 1.00 0.00 C ATOM 25 O VAL A 2 -4.726 11.574 -5.714 1.00 0.00 O ATOM 26 CB VAL A 2 -6.471 13.791 -3.656 1.00 0.00 C ATOM 27 CG1 VAL A 2 -6.457 15.220 -3.135 1.00 0.00 C ATOM 28 CG2 VAL A 2 -7.526 13.620 -4.736 1.00 0.00 C ATOM 0 H VAL A 2 -3.954 14.966 -5.003 1.00 0.00 H new ATOM 0 HA VAL A 2 -4.348 13.528 -3.379 1.00 0.00 H new ATOM 0 HB VAL A 2 -6.727 13.127 -2.831 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -7.449 15.484 -2.769 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -5.736 15.304 -2.321 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -6.175 15.898 -3.940 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -8.501 13.906 -4.341 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -7.280 14.253 -5.589 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -7.555 12.578 -5.054 1.00 0.00 H new ATOM 38 N CYS A 3 -5.483 11.053 -3.663 1.00 0.00 N ATOM 39 CA CYS A 3 -5.522 9.624 -3.921 1.00 0.00 C ATOM 40 C CYS A 3 -6.890 9.034 -3.546 1.00 0.00 C ATOM 41 O CYS A 3 -7.923 9.653 -3.801 1.00 0.00 O ATOM 42 CB CYS A 3 -4.395 8.956 -3.139 1.00 0.00 C ATOM 43 SG CYS A 3 -2.754 9.681 -3.454 1.00 0.00 S ATOM 0 H CYS A 3 -5.782 11.320 -2.725 1.00 0.00 H new ATOM 0 HA CYS A 3 -5.380 9.440 -4.986 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.614 9.025 -2.073 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.368 7.896 -3.391 1.00 0.00 H new ATOM 48 N HIS A 4 -6.900 7.841 -2.942 1.00 0.00 N ATOM 49 CA HIS A 4 -8.150 7.200 -2.546 1.00 0.00 C ATOM 50 C HIS A 4 -8.295 7.202 -1.023 1.00 0.00 C ATOM 51 O HIS A 4 -8.744 8.188 -0.443 1.00 0.00 O ATOM 52 CB HIS A 4 -8.213 5.772 -3.097 1.00 0.00 C ATOM 53 CG HIS A 4 -8.641 5.705 -4.530 1.00 0.00 C ATOM 54 ND1 HIS A 4 -8.578 6.784 -5.385 1.00 0.00 N ATOM 55 CD2 HIS A 4 -9.146 4.680 -5.258 1.00 0.00 C ATOM 56 CE1 HIS A 4 -9.028 6.428 -6.576 1.00 0.00 C ATOM 57 NE2 HIS A 4 -9.377 5.156 -6.525 1.00 0.00 N ATOM 0 H HIS A 4 -6.061 7.306 -2.720 1.00 0.00 H new ATOM 0 HA HIS A 4 -8.981 7.767 -2.966 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -7.232 5.308 -2.997 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -8.905 5.187 -2.491 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -9.332 3.676 -4.907 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -9.098 7.069 -7.443 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -9.757 4.614 -7.301 1.00 0.00 H new ATOM 66 N THR A 5 -7.908 6.109 -0.372 1.00 0.00 N ATOM 67 CA THR A 5 -7.996 6.023 1.081 1.00 0.00 C ATOM 68 C THR A 5 -6.835 5.213 1.650 1.00 0.00 C ATOM 69 O THR A 5 -6.365 4.259 1.031 1.00 0.00 O ATOM 70 CB THR A 5 -9.338 5.418 1.505 1.00 0.00 C ATOM 71 OG1 THR A 5 -9.649 5.783 2.838 1.00 0.00 O ATOM 72 CG2 THR A 5 -9.378 3.907 1.423 1.00 0.00 C ATOM 0 H THR A 5 -7.533 5.276 -0.825 1.00 0.00 H new ATOM 0 HA THR A 5 -7.932 7.033 1.485 1.00 0.00 H new ATOM 0 HB THR A 5 -10.067 5.818 0.800 1.00 0.00 H new ATOM 0 HG1 THR A 5 -10.510 5.390 3.092 1.00 0.00 H new ATOM 0 HG21 THR A 5 -10.359 3.551 1.738 1.00 0.00 H new ATOM 0 HG22 THR A 5 -9.191 3.593 0.396 1.00 0.00 H new ATOM 0 HG23 THR A 5 -8.613 3.487 2.076 1.00 0.00 H new ATOM 80 N THR A 6 -6.377 5.605 2.834 1.00 0.00 N ATOM 81 CA THR A 6 -5.270 4.925 3.492 1.00 0.00 C ATOM 82 C THR A 6 -5.775 4.026 4.617 1.00 0.00 C ATOM 83 O THR A 6 -5.692 4.379 5.792 1.00 0.00 O ATOM 84 CB THR A 6 -4.278 5.949 4.047 1.00 0.00 C ATOM 85 OG1 THR A 6 -4.964 7.008 4.694 1.00 0.00 O ATOM 86 CG2 THR A 6 -3.390 6.561 2.984 1.00 0.00 C ATOM 0 H THR A 6 -6.758 6.393 3.358 1.00 0.00 H new ATOM 0 HA THR A 6 -4.766 4.302 2.754 1.00 0.00 H new ATOM 0 HB THR A 6 -3.651 5.396 4.746 1.00 0.00 H new ATOM 0 HG1 THR A 6 -5.565 6.641 5.376 1.00 0.00 H new ATOM 0 HG21 THR A 6 -2.711 7.278 3.446 1.00 0.00 H new ATOM 0 HG22 THR A 6 -2.812 5.776 2.496 1.00 0.00 H new ATOM 0 HG23 THR A 6 -4.007 7.070 2.244 1.00 0.00 H new ATOM 94 N ALA A 7 -6.301 2.863 4.247 1.00 0.00 N ATOM 95 CA ALA A 7 -6.822 1.915 5.225 1.00 0.00 C ATOM 96 C ALA A 7 -7.321 0.644 4.548 1.00 0.00 C ATOM 97 O ALA A 7 -6.733 -0.427 4.704 1.00 0.00 O ATOM 98 CB ALA A 7 -7.941 2.555 6.033 1.00 0.00 C ATOM 0 H ALA A 7 -6.378 2.555 3.278 1.00 0.00 H new ATOM 0 HA ALA A 7 -6.009 1.642 5.898 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -8.322 1.837 6.760 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -7.557 3.431 6.555 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -8.747 2.856 5.364 1.00 0.00 H new ATOM 104 N THR A 8 -8.412 0.770 3.800 1.00 0.00 N ATOM 105 CA THR A 8 -8.996 -0.367 3.101 1.00 0.00 C ATOM 106 C THR A 8 -9.953 0.102 2.008 1.00 0.00 C ATOM 107 O THR A 8 -10.612 1.132 2.148 1.00 0.00 O ATOM 108 CB THR A 8 -9.734 -1.271 4.091 1.00 0.00 C ATOM 109 OG1 THR A 8 -10.186 -0.525 5.208 1.00 0.00 O ATOM 110 CG2 THR A 8 -8.883 -2.407 4.612 1.00 0.00 C ATOM 0 H THR A 8 -8.910 1.650 3.663 1.00 0.00 H new ATOM 0 HA THR A 8 -8.190 -0.933 2.634 1.00 0.00 H new ATOM 0 HB THR A 8 -10.570 -1.692 3.532 1.00 0.00 H new ATOM 0 HG1 THR A 8 -10.657 -1.119 5.829 1.00 0.00 H new ATOM 0 HG21 THR A 8 -9.467 -3.009 5.309 1.00 0.00 H new ATOM 0 HG22 THR A 8 -8.558 -3.030 3.779 1.00 0.00 H new ATOM 0 HG23 THR A 8 -8.010 -2.002 5.125 1.00 0.00 H new ATOM 223 N PRO A 17 -2.994 17.194 -0.247 1.00 0.00 N ATOM 224 CA PRO A 17 -2.228 18.104 -1.113 1.00 0.00 C ATOM 225 C PRO A 17 -1.455 19.175 -0.338 1.00 0.00 C ATOM 226 O PRO A 17 -0.292 19.441 -0.640 1.00 0.00 O ATOM 227 CB PRO A 17 -3.296 18.771 -1.989 1.00 0.00 C ATOM 228 CG PRO A 17 -4.487 17.884 -1.905 1.00 0.00 C ATOM 229 CD PRO A 17 -4.439 17.246 -0.548 1.00 0.00 C ATOM 0 HA PRO A 17 -1.469 17.555 -1.671 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -3.527 19.774 -1.631 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -2.953 18.871 -3.019 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -5.407 18.454 -2.035 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -4.466 17.129 -2.691 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -4.983 17.833 0.192 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -4.884 16.251 -0.555 1.00 0.00 H new ATOM 237 N PRO A 18 -2.092 19.819 0.662 1.00 0.00 N ATOM 238 CA PRO A 18 -1.459 20.873 1.462 1.00 0.00 C ATOM 239 C PRO A 18 0.010 20.599 1.772 1.00 0.00 C ATOM 240 O PRO A 18 0.851 21.494 1.672 1.00 0.00 O ATOM 241 CB PRO A 18 -2.290 20.856 2.738 1.00 0.00 C ATOM 242 CG PRO A 18 -3.662 20.520 2.267 1.00 0.00 C ATOM 243 CD PRO A 18 -3.486 19.585 1.094 1.00 0.00 C ATOM 0 HA PRO A 18 -1.444 21.830 0.940 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -1.919 20.116 3.447 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -2.266 21.822 3.243 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -4.241 20.046 3.060 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -4.203 21.419 1.971 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -3.646 18.546 1.383 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -4.195 19.807 0.296 1.00 0.00 H new ATOM 251 N GLY A 19 0.312 19.366 2.152 1.00 0.00 N ATOM 252 CA GLY A 19 1.681 19.010 2.475 1.00 0.00 C ATOM 253 C GLY A 19 2.329 18.124 1.429 1.00 0.00 C ATOM 254 O GLY A 19 2.205 18.367 0.229 1.00 0.00 O ATOM 0 H GLY A 19 -0.363 18.607 2.243 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.270 19.920 2.586 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.699 18.499 3.437 1.00 0.00 H new ATOM 258 N GLU A 20 3.035 17.100 1.901 1.00 0.00 N ATOM 259 CA GLU A 20 3.741 16.149 1.038 1.00 0.00 C ATOM 260 C GLU A 20 2.998 15.857 -0.252 1.00 0.00 C ATOM 261 O GLU A 20 3.588 15.784 -1.330 1.00 0.00 O ATOM 262 CB GLU A 20 3.984 14.843 1.795 1.00 0.00 C ATOM 263 CG GLU A 20 2.711 14.136 2.228 1.00 0.00 C ATOM 264 CD GLU A 20 1.912 14.924 3.247 1.00 0.00 C ATOM 265 OE1 GLU A 20 2.413 15.118 4.374 1.00 0.00 O ATOM 266 OE2 GLU A 20 0.783 15.348 2.917 1.00 0.00 O ATOM 0 H GLU A 20 3.136 16.903 2.897 1.00 0.00 H new ATOM 0 HA GLU A 20 4.689 16.613 0.765 1.00 0.00 H new ATOM 0 HB2 GLU A 20 4.564 14.171 1.163 1.00 0.00 H new ATOM 0 HB3 GLU A 20 4.589 15.053 2.677 1.00 0.00 H new ATOM 0 HG2 GLU A 20 2.089 13.950 1.352 1.00 0.00 H new ATOM 0 HG3 GLU A 20 2.967 13.164 2.649 1.00 0.00 H new ATOM 273 N ASN A 21 1.710 15.680 -0.116 1.00 0.00 N ATOM 274 CA ASN A 21 0.827 15.376 -1.244 1.00 0.00 C ATOM 275 C ASN A 21 0.918 13.893 -1.627 1.00 0.00 C ATOM 276 O ASN A 21 -0.100 13.205 -1.705 1.00 0.00 O ATOM 277 CB ASN A 21 1.141 16.290 -2.447 1.00 0.00 C ATOM 278 CG ASN A 21 1.960 15.617 -3.538 1.00 0.00 C ATOM 279 OD1 ASN A 21 1.532 14.629 -4.134 1.00 0.00 O ATOM 280 ND2 ASN A 21 3.143 16.156 -3.809 1.00 0.00 N ATOM 0 H ASN A 21 1.228 15.740 0.781 1.00 0.00 H new ATOM 0 HA ASN A 21 -0.200 15.574 -0.937 1.00 0.00 H new ATOM 0 HB2 ASN A 21 0.203 16.643 -2.876 1.00 0.00 H new ATOM 0 HB3 ASN A 21 1.680 17.168 -2.092 1.00 0.00 H new ATOM 0 HD21 ASN A 21 3.734 15.751 -4.535 1.00 0.00 H new ATOM 0 HD22 ASN A 21 3.461 16.975 -3.291 1.00 0.00 H new ATOM 287 N LEU A 22 2.137 13.402 -1.851 1.00 0.00 N ATOM 288 CA LEU A 22 2.344 11.999 -2.209 1.00 0.00 C ATOM 289 C LEU A 22 1.808 11.096 -1.104 1.00 0.00 C ATOM 290 O LEU A 22 2.270 11.165 0.030 1.00 0.00 O ATOM 291 CB LEU A 22 3.832 11.714 -2.443 1.00 0.00 C ATOM 292 CG LEU A 22 4.632 12.874 -3.049 1.00 0.00 C ATOM 293 CD1 LEU A 22 5.467 13.563 -1.979 1.00 0.00 C ATOM 294 CD2 LEU A 22 5.519 12.384 -4.187 1.00 0.00 C ATOM 0 H LEU A 22 2.993 13.953 -1.791 1.00 0.00 H new ATOM 0 HA LEU A 22 1.804 11.794 -3.133 1.00 0.00 H new ATOM 0 HB2 LEU A 22 4.287 11.438 -1.491 1.00 0.00 H new ATOM 0 HB3 LEU A 22 3.921 10.850 -3.101 1.00 0.00 H new ATOM 0 HG LEU A 22 3.926 13.598 -3.456 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.028 14.383 -2.427 1.00 0.00 H new ATOM 0 HD12 LEU A 22 4.811 13.954 -1.201 1.00 0.00 H new ATOM 0 HD13 LEU A 22 6.161 12.846 -1.541 1.00 0.00 H new ATOM 0 HD21 LEU A 22 6.077 13.224 -4.601 1.00 0.00 H new ATOM 0 HD22 LEU A 22 6.216 11.637 -3.809 1.00 0.00 H new ATOM 0 HD23 LEU A 22 4.899 11.940 -4.966 1.00 0.00 H new ATOM 306 N CYS A 23 0.816 10.269 -1.437 1.00 0.00 N ATOM 307 CA CYS A 23 0.189 9.372 -0.464 1.00 0.00 C ATOM 308 C CYS A 23 1.002 8.098 -0.210 1.00 0.00 C ATOM 309 O CYS A 23 0.428 7.019 -0.064 1.00 0.00 O ATOM 310 CB CYS A 23 -1.212 8.988 -0.945 1.00 0.00 C ATOM 311 SG CYS A 23 -2.172 10.372 -1.637 1.00 0.00 S ATOM 0 H CYS A 23 0.428 10.202 -2.378 1.00 0.00 H new ATOM 0 HA CYS A 23 0.139 9.917 0.479 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -1.123 8.209 -1.702 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -1.765 8.559 -0.110 1.00 0.00 H new ATOM 316 N TYR A 24 2.328 8.219 -0.142 1.00 0.00 N ATOM 317 CA TYR A 24 3.194 7.062 0.107 1.00 0.00 C ATOM 318 C TYR A 24 2.755 5.853 -0.723 1.00 0.00 C ATOM 319 O TYR A 24 1.969 5.986 -1.659 1.00 0.00 O ATOM 320 CB TYR A 24 3.184 6.706 1.600 1.00 0.00 C ATOM 321 CG TYR A 24 4.502 6.960 2.303 1.00 0.00 C ATOM 322 CD1 TYR A 24 5.714 6.768 1.649 1.00 0.00 C ATOM 323 CD2 TYR A 24 4.533 7.390 3.625 1.00 0.00 C ATOM 324 CE1 TYR A 24 6.918 6.998 2.290 1.00 0.00 C ATOM 325 CE2 TYR A 24 5.734 7.623 4.273 1.00 0.00 C ATOM 326 CZ TYR A 24 6.922 7.424 3.602 1.00 0.00 C ATOM 327 OH TYR A 24 8.118 7.656 4.241 1.00 0.00 O ATOM 0 H TYR A 24 2.826 9.102 -0.255 1.00 0.00 H new ATOM 0 HA TYR A 24 4.208 7.329 -0.192 1.00 0.00 H new ATOM 0 HB2 TYR A 24 2.403 7.283 2.095 1.00 0.00 H new ATOM 0 HB3 TYR A 24 2.922 5.654 1.710 1.00 0.00 H new ATOM 0 HD1 TYR A 24 5.715 6.433 0.622 1.00 0.00 H new ATOM 0 HD2 TYR A 24 3.605 7.545 4.155 1.00 0.00 H new ATOM 0 HE1 TYR A 24 7.850 6.845 1.766 1.00 0.00 H new ATOM 0 HE2 TYR A 24 5.740 7.959 5.299 1.00 0.00 H new ATOM 0 HH TYR A 24 7.946 7.952 5.159 1.00 0.00 H new ATOM 337 N ARG A 25 3.259 4.671 -0.380 1.00 0.00 N ATOM 338 CA ARG A 25 2.895 3.459 -1.108 1.00 0.00 C ATOM 339 C ARG A 25 3.594 2.228 -0.536 1.00 0.00 C ATOM 340 O ARG A 25 4.691 1.872 -0.968 1.00 0.00 O ATOM 341 CB ARG A 25 3.243 3.609 -2.593 1.00 0.00 C ATOM 342 CG ARG A 25 2.029 3.684 -3.503 1.00 0.00 C ATOM 343 CD ARG A 25 2.284 2.973 -4.823 1.00 0.00 C ATOM 344 NE ARG A 25 1.636 3.649 -5.944 1.00 0.00 N ATOM 345 CZ ARG A 25 1.696 3.219 -7.203 1.00 0.00 C ATOM 346 NH1 ARG A 25 2.363 2.110 -7.502 1.00 0.00 N ATOM 347 NH2 ARG A 25 1.086 3.896 -8.166 1.00 0.00 N ATOM 0 H ARG A 25 3.914 4.527 0.389 1.00 0.00 H new ATOM 0 HA ARG A 25 1.820 3.319 -0.998 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.842 4.510 -2.727 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.863 2.766 -2.898 1.00 0.00 H new ATOM 0 HG2 ARG A 25 1.170 3.234 -3.005 1.00 0.00 H new ATOM 0 HG3 ARG A 25 1.777 4.728 -3.692 1.00 0.00 H new ATOM 0 HD2 ARG A 25 3.358 2.919 -5.004 1.00 0.00 H new ATOM 0 HD3 ARG A 25 1.920 1.948 -4.759 1.00 0.00 H new ATOM 0 HE ARG A 25 1.107 4.500 -5.751 1.00 0.00 H new ATOM 0 HH11 ARG A 25 2.833 1.583 -6.766 1.00 0.00 H new ATOM 0 HH12 ARG A 25 2.406 1.785 -8.468 1.00 0.00 H new ATOM 0 HH21 ARG A 25 0.570 4.747 -7.943 1.00 0.00 H new ATOM 0 HH22 ARG A 25 1.133 3.566 -9.130 1.00 0.00 H new ATOM 361 N LYS A 26 2.951 1.576 0.426 1.00 0.00 N ATOM 362 CA LYS A 26 3.515 0.380 1.042 1.00 0.00 C ATOM 363 C LYS A 26 3.200 -0.858 0.209 1.00 0.00 C ATOM 364 O LYS A 26 2.049 -1.284 0.125 1.00 0.00 O ATOM 365 CB LYS A 26 2.974 0.205 2.462 1.00 0.00 C ATOM 366 CG LYS A 26 3.888 0.778 3.533 1.00 0.00 C ATOM 367 CD LYS A 26 4.173 -0.237 4.629 1.00 0.00 C ATOM 368 CE LYS A 26 2.894 -0.689 5.315 1.00 0.00 C ATOM 369 NZ LYS A 26 3.159 -1.725 6.352 1.00 0.00 N ATOM 0 H LYS A 26 2.042 1.854 0.796 1.00 0.00 H new ATOM 0 HA LYS A 26 4.597 0.502 1.088 1.00 0.00 H new ATOM 0 HB2 LYS A 26 1.998 0.686 2.533 1.00 0.00 H new ATOM 0 HB3 LYS A 26 2.821 -0.857 2.656 1.00 0.00 H new ATOM 0 HG2 LYS A 26 4.826 1.097 3.079 1.00 0.00 H new ATOM 0 HG3 LYS A 26 3.427 1.665 3.969 1.00 0.00 H new ATOM 0 HD2 LYS A 26 4.683 -1.101 4.203 1.00 0.00 H new ATOM 0 HD3 LYS A 26 4.847 0.200 5.365 1.00 0.00 H new ATOM 0 HE2 LYS A 26 2.406 0.170 5.776 1.00 0.00 H new ATOM 0 HE3 LYS A 26 2.204 -1.087 4.571 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 2.263 -2.008 6.797 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 3.602 -2.555 5.908 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 3.797 -1.337 7.075 1.00 0.00 H new ATOM 383 N MET A 27 4.229 -1.429 -0.409 1.00 0.00 N ATOM 384 CA MET A 27 4.056 -2.615 -1.238 1.00 0.00 C ATOM 385 C MET A 27 5.073 -3.694 -0.881 1.00 0.00 C ATOM 386 O MET A 27 6.180 -3.723 -1.420 1.00 0.00 O ATOM 387 CB MET A 27 4.184 -2.248 -2.717 1.00 0.00 C ATOM 388 CG MET A 27 3.319 -3.101 -3.631 1.00 0.00 C ATOM 389 SD MET A 27 2.775 -2.211 -5.101 1.00 0.00 S ATOM 390 CE MET A 27 4.299 -1.410 -5.595 1.00 0.00 C ATOM 0 H MET A 27 5.189 -1.090 -0.351 1.00 0.00 H new ATOM 0 HA MET A 27 3.059 -3.012 -1.050 1.00 0.00 H new ATOM 0 HB2 MET A 27 3.913 -1.200 -2.848 1.00 0.00 H new ATOM 0 HB3 MET A 27 5.227 -2.348 -3.019 1.00 0.00 H new ATOM 0 HG2 MET A 27 3.879 -3.986 -3.933 1.00 0.00 H new ATOM 0 HG3 MET A 27 2.447 -3.449 -3.078 1.00 0.00 H new ATOM 0 HE1 MET A 27 4.242 -1.139 -6.649 1.00 0.00 H new ATOM 0 HE2 MET A 27 4.448 -0.511 -4.997 1.00 0.00 H new ATOM 0 HE3 MET A 27 5.135 -2.092 -5.440 1.00 0.00 H new ATOM 400 N TRP A 28 4.686 -4.585 0.026 1.00 0.00 N ATOM 401 CA TRP A 28 5.555 -5.675 0.453 1.00 0.00 C ATOM 402 C TRP A 28 5.782 -6.656 -0.695 1.00 0.00 C ATOM 403 O TRP A 28 5.594 -6.311 -1.862 1.00 0.00 O ATOM 404 CB TRP A 28 4.942 -6.395 1.657 1.00 0.00 C ATOM 405 CG TRP A 28 5.881 -6.539 2.816 1.00 0.00 C ATOM 406 CD1 TRP A 28 5.551 -6.541 4.141 1.00 0.00 C ATOM 407 CD2 TRP A 28 7.304 -6.702 2.758 1.00 0.00 C ATOM 408 NE1 TRP A 28 6.679 -6.695 4.908 1.00 0.00 N ATOM 409 CE2 TRP A 28 7.768 -6.796 4.083 1.00 0.00 C ATOM 410 CE3 TRP A 28 8.231 -6.778 1.713 1.00 0.00 C ATOM 411 CZ2 TRP A 28 9.115 -6.963 4.391 1.00 0.00 C ATOM 412 CZ3 TRP A 28 9.569 -6.944 2.021 1.00 0.00 C ATOM 413 CH2 TRP A 28 9.999 -7.034 3.350 1.00 0.00 C ATOM 0 H TRP A 28 3.773 -4.573 0.481 1.00 0.00 H new ATOM 0 HA TRP A 28 6.519 -5.260 0.747 1.00 0.00 H new ATOM 0 HB2 TRP A 28 4.057 -5.849 1.984 1.00 0.00 H new ATOM 0 HB3 TRP A 28 4.609 -7.385 1.346 1.00 0.00 H new ATOM 0 HD1 TRP A 28 4.549 -6.437 4.529 1.00 0.00 H new ATOM 0 HE1 TRP A 28 6.703 -6.729 5.927 1.00 0.00 H new ATOM 0 HE3 TRP A 28 7.908 -6.708 0.685 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 9.450 -7.034 5.415 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 10.294 -7.005 1.223 1.00 0.00 H new ATOM 0 HH2 TRP A 28 11.051 -7.162 3.558 1.00 0.00 H new ATOM 424 N CYS A 29 6.190 -7.877 -0.363 1.00 0.00 N ATOM 425 CA CYS A 29 6.442 -8.897 -1.372 1.00 0.00 C ATOM 426 C CYS A 29 6.147 -10.290 -0.826 1.00 0.00 C ATOM 427 O CYS A 29 6.155 -10.508 0.386 1.00 0.00 O ATOM 428 CB CYS A 29 7.896 -8.822 -1.844 1.00 0.00 C ATOM 429 SG CYS A 29 8.295 -7.327 -2.807 1.00 0.00 S ATOM 0 H CYS A 29 6.353 -8.183 0.596 1.00 0.00 H new ATOM 0 HA CYS A 29 5.778 -8.710 -2.216 1.00 0.00 H new ATOM 0 HB2 CYS A 29 8.551 -8.865 -0.974 1.00 0.00 H new ATOM 0 HB3 CYS A 29 8.114 -9.700 -2.451 1.00 0.00 H new ATOM 434 N ASP A 30 5.889 -11.228 -1.729 1.00 0.00 N ATOM 435 CA ASP A 30 5.593 -12.602 -1.343 1.00 0.00 C ATOM 436 C ASP A 30 6.310 -13.586 -2.262 1.00 0.00 C ATOM 437 O ASP A 30 6.108 -13.572 -3.477 1.00 0.00 O ATOM 438 CB ASP A 30 4.085 -12.853 -1.383 1.00 0.00 C ATOM 439 CG ASP A 30 3.641 -13.870 -0.349 1.00 0.00 C ATOM 440 OD1 ASP A 30 4.161 -15.004 -0.370 1.00 0.00 O ATOM 441 OD2 ASP A 30 2.773 -13.529 0.482 1.00 0.00 O ATOM 0 H ASP A 30 5.879 -11.062 -2.735 1.00 0.00 H new ATOM 0 HA ASP A 30 5.950 -12.754 -0.324 1.00 0.00 H new ATOM 0 HB2 ASP A 30 3.558 -11.914 -1.214 1.00 0.00 H new ATOM 0 HB3 ASP A 30 3.804 -13.202 -2.376 1.00 0.00 H new ATOM 446 N ALA A 31 7.150 -14.432 -1.678 1.00 0.00 N ATOM 447 CA ALA A 31 7.899 -15.416 -2.451 1.00 0.00 C ATOM 448 C ALA A 31 8.831 -14.730 -3.443 1.00 0.00 C ATOM 449 O ALA A 31 8.446 -14.448 -4.578 1.00 0.00 O ATOM 450 CB ALA A 31 6.947 -16.353 -3.179 1.00 0.00 C ATOM 0 H ALA A 31 7.330 -14.457 -0.674 1.00 0.00 H new ATOM 0 HA ALA A 31 8.507 -16.002 -1.761 1.00 0.00 H new ATOM 0 HB1 ALA A 31 7.521 -17.082 -3.752 1.00 0.00 H new ATOM 0 HB2 ALA A 31 6.322 -16.873 -2.453 1.00 0.00 H new ATOM 0 HB3 ALA A 31 6.315 -15.777 -3.855 1.00 0.00 H new ATOM 456 N PHE A 32 10.060 -14.460 -3.004 1.00 0.00 N ATOM 457 CA PHE A 32 11.060 -13.800 -3.845 1.00 0.00 C ATOM 458 C PHE A 32 10.458 -12.615 -4.600 1.00 0.00 C ATOM 459 O PHE A 32 10.893 -12.282 -5.702 1.00 0.00 O ATOM 460 CB PHE A 32 11.680 -14.794 -4.836 1.00 0.00 C ATOM 461 CG PHE A 32 10.695 -15.762 -5.430 1.00 0.00 C ATOM 462 CD1 PHE A 32 10.358 -16.927 -4.757 1.00 0.00 C ATOM 463 CD2 PHE A 32 10.106 -15.507 -6.658 1.00 0.00 C ATOM 464 CE1 PHE A 32 9.452 -17.818 -5.299 1.00 0.00 C ATOM 465 CE2 PHE A 32 9.200 -16.397 -7.205 1.00 0.00 C ATOM 466 CZ PHE A 32 8.872 -17.553 -6.524 1.00 0.00 C ATOM 0 H PHE A 32 10.389 -14.689 -2.066 1.00 0.00 H new ATOM 0 HA PHE A 32 11.843 -13.424 -3.187 1.00 0.00 H new ATOM 0 HB2 PHE A 32 12.157 -14.237 -5.642 1.00 0.00 H new ATOM 0 HB3 PHE A 32 12.464 -15.356 -4.328 1.00 0.00 H new ATOM 0 HD1 PHE A 32 10.809 -17.140 -3.799 1.00 0.00 H new ATOM 0 HD2 PHE A 32 10.357 -14.603 -7.194 1.00 0.00 H new ATOM 0 HE1 PHE A 32 9.197 -18.722 -4.765 1.00 0.00 H new ATOM 0 HE2 PHE A 32 8.749 -16.188 -8.164 1.00 0.00 H new ATOM 0 HZ PHE A 32 8.163 -18.248 -6.949 1.00 0.00 H new ATOM 476 N CYS A 33 9.452 -11.986 -3.993 1.00 0.00 N ATOM 477 CA CYS A 33 8.777 -10.836 -4.594 1.00 0.00 C ATOM 478 C CYS A 33 8.501 -11.066 -6.079 1.00 0.00 C ATOM 479 O CYS A 33 8.905 -10.272 -6.929 1.00 0.00 O ATOM 480 CB CYS A 33 9.607 -9.565 -4.403 1.00 0.00 C ATOM 481 SG CYS A 33 8.674 -8.024 -4.677 1.00 0.00 S ATOM 0 H CYS A 33 9.085 -12.255 -3.080 1.00 0.00 H new ATOM 0 HA CYS A 33 7.820 -10.713 -4.087 1.00 0.00 H new ATOM 0 HB2 CYS A 33 10.013 -9.557 -3.392 1.00 0.00 H new ATOM 0 HB3 CYS A 33 10.455 -9.591 -5.087 1.00 0.00 H new ATOM 486 N SER A 34 7.806 -12.157 -6.380 1.00 0.00 N ATOM 487 CA SER A 34 7.467 -12.498 -7.756 1.00 0.00 C ATOM 488 C SER A 34 6.245 -13.408 -7.799 1.00 0.00 C ATOM 489 O SER A 34 6.087 -14.212 -8.717 1.00 0.00 O ATOM 490 CB SER A 34 8.653 -13.179 -8.444 1.00 0.00 C ATOM 491 OG SER A 34 8.782 -12.747 -9.788 1.00 0.00 O ATOM 0 H SER A 34 7.465 -12.823 -5.686 1.00 0.00 H new ATOM 0 HA SER A 34 7.232 -11.576 -8.288 1.00 0.00 H new ATOM 0 HB2 SER A 34 9.570 -12.957 -7.898 1.00 0.00 H new ATOM 0 HB3 SER A 34 8.520 -14.261 -8.418 1.00 0.00 H new ATOM 0 HG SER A 34 9.548 -13.196 -10.204 1.00 0.00 H new ATOM 497 N SER A 35 5.384 -13.274 -6.796 1.00 0.00 N ATOM 498 CA SER A 35 4.174 -14.082 -6.710 1.00 0.00 C ATOM 499 C SER A 35 2.990 -13.229 -6.267 1.00 0.00 C ATOM 500 O SER A 35 2.133 -13.688 -5.512 1.00 0.00 O ATOM 501 CB SER A 35 4.382 -15.242 -5.735 1.00 0.00 C ATOM 502 OG SER A 35 5.263 -16.212 -6.276 1.00 0.00 O ATOM 0 H SER A 35 5.503 -12.612 -6.030 1.00 0.00 H new ATOM 0 HA SER A 35 3.958 -14.486 -7.699 1.00 0.00 H new ATOM 0 HB2 SER A 35 4.785 -14.864 -4.796 1.00 0.00 H new ATOM 0 HB3 SER A 35 3.422 -15.705 -5.506 1.00 0.00 H new ATOM 0 HG SER A 35 5.381 -16.942 -5.633 1.00 0.00 H new ATOM 508 N ARG A 36 2.952 -11.987 -6.761 1.00 0.00 N ATOM 509 CA ARG A 36 1.886 -11.036 -6.451 1.00 0.00 C ATOM 510 C ARG A 36 1.222 -11.328 -5.104 1.00 0.00 C ATOM 511 O ARG A 36 0.250 -12.080 -5.031 1.00 0.00 O ATOM 512 CB ARG A 36 0.856 -11.066 -7.574 1.00 0.00 C ATOM 513 CG ARG A 36 0.850 -9.808 -8.429 1.00 0.00 C ATOM 514 CD ARG A 36 1.240 -10.108 -9.867 1.00 0.00 C ATOM 515 NE ARG A 36 0.672 -9.141 -10.803 1.00 0.00 N ATOM 516 CZ ARG A 36 1.124 -8.956 -12.041 1.00 0.00 C ATOM 517 NH1 ARG A 36 2.147 -9.668 -12.496 1.00 0.00 N ATOM 518 NH2 ARG A 36 0.551 -8.055 -12.828 1.00 0.00 N ATOM 0 H ARG A 36 3.664 -11.614 -7.389 1.00 0.00 H new ATOM 0 HA ARG A 36 2.325 -10.042 -6.372 1.00 0.00 H new ATOM 0 HB2 ARG A 36 1.052 -11.928 -8.212 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -0.135 -11.207 -7.143 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -0.142 -9.357 -8.407 1.00 0.00 H new ATOM 0 HG3 ARG A 36 1.542 -9.078 -8.008 1.00 0.00 H new ATOM 0 HD2 ARG A 36 2.326 -10.103 -9.956 1.00 0.00 H new ATOM 0 HD3 ARG A 36 0.903 -11.110 -10.132 1.00 0.00 H new ATOM 0 HE ARG A 36 -0.117 -8.575 -10.490 1.00 0.00 H new ATOM 0 HH11 ARG A 36 2.592 -10.362 -11.896 1.00 0.00 H new ATOM 0 HH12 ARG A 36 2.488 -9.521 -13.446 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -0.236 -7.504 -12.484 1.00 0.00 H new ATOM 0 HH22 ARG A 36 0.897 -7.913 -13.777 1.00 0.00 H new ATOM 532 N GLY A 37 1.760 -10.735 -4.042 1.00 0.00 N ATOM 533 CA GLY A 37 1.212 -10.953 -2.717 1.00 0.00 C ATOM 534 C GLY A 37 -0.024 -10.118 -2.433 1.00 0.00 C ATOM 535 O GLY A 37 -0.991 -10.139 -3.195 1.00 0.00 O ATOM 0 H GLY A 37 2.564 -10.109 -4.076 1.00 0.00 H new ATOM 0 HA2 GLY A 37 0.963 -12.008 -2.604 1.00 0.00 H new ATOM 0 HA3 GLY A 37 1.975 -10.724 -1.973 1.00 0.00 H new ATOM 539 N LYS A 38 0.011 -9.394 -1.320 1.00 0.00 N ATOM 540 CA LYS A 38 -1.105 -8.550 -0.899 1.00 0.00 C ATOM 541 C LYS A 38 -0.711 -7.726 0.318 1.00 0.00 C ATOM 542 O LYS A 38 -0.718 -8.219 1.445 1.00 0.00 O ATOM 543 CB LYS A 38 -2.331 -9.411 -0.579 1.00 0.00 C ATOM 544 CG LYS A 38 -2.029 -10.599 0.324 1.00 0.00 C ATOM 545 CD LYS A 38 -1.501 -11.783 -0.471 1.00 0.00 C ATOM 546 CE LYS A 38 -2.045 -13.101 0.059 1.00 0.00 C ATOM 547 NZ LYS A 38 -1.842 -13.239 1.527 1.00 0.00 N ATOM 0 H LYS A 38 0.809 -9.374 -0.685 1.00 0.00 H new ATOM 0 HA LYS A 38 -1.357 -7.873 -1.715 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -3.087 -8.787 -0.102 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -2.761 -9.776 -1.512 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -1.296 -10.308 1.076 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -2.934 -10.892 0.857 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -1.777 -11.670 -1.519 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -0.412 -11.795 -0.428 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -3.109 -13.171 -0.168 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -1.554 -13.928 -0.454 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -1.937 -14.239 1.798 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -0.892 -12.901 1.779 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -2.555 -12.674 2.031 1.00 0.00 H new ATOM 627 N GLY A 43 -0.058 6.561 3.146 1.00 0.00 N ATOM 628 CA GLY A 43 -0.405 7.544 4.161 1.00 0.00 C ATOM 629 C GLY A 43 0.354 8.849 4.029 1.00 0.00 C ATOM 630 O GLY A 43 0.716 9.462 5.033 1.00 0.00 O ATOM 0 HA2 GLY A 43 -1.474 7.748 4.106 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -0.212 7.120 5.146 1.00 0.00 H new ATOM 634 N CYS A 44 0.584 9.288 2.797 1.00 0.00 N ATOM 635 CA CYS A 44 1.290 10.541 2.558 1.00 0.00 C ATOM 636 C CYS A 44 2.715 10.491 3.110 1.00 0.00 C ATOM 637 O CYS A 44 2.959 9.924 4.175 1.00 0.00 O ATOM 638 CB CYS A 44 0.513 11.703 3.181 1.00 0.00 C ATOM 639 SG CYS A 44 -1.221 11.823 2.620 1.00 0.00 S ATOM 0 H CYS A 44 0.293 8.797 1.951 1.00 0.00 H new ATOM 0 HA CYS A 44 1.359 10.695 1.481 1.00 0.00 H new ATOM 0 HB2 CYS A 44 0.527 11.596 4.266 1.00 0.00 H new ATOM 0 HB3 CYS A 44 1.025 12.636 2.947 1.00 0.00 H new ATOM 0 HG CYS A 44 -1.797 12.833 3.202 1.00 0.00 H new ATOM 644 N ALA A 45 3.656 11.080 2.373 1.00 0.00 N ATOM 645 CA ALA A 45 5.056 11.091 2.789 1.00 0.00 C ATOM 646 C ALA A 45 5.661 12.498 2.735 1.00 0.00 C ATOM 647 O ALA A 45 5.467 13.295 3.653 1.00 0.00 O ATOM 648 CB ALA A 45 5.858 10.123 1.931 1.00 0.00 C ATOM 0 H ALA A 45 3.474 11.554 1.488 1.00 0.00 H new ATOM 0 HA ALA A 45 5.099 10.768 3.829 1.00 0.00 H new ATOM 0 HB1 ALA A 45 6.901 10.136 2.246 1.00 0.00 H new ATOM 0 HB2 ALA A 45 5.457 9.116 2.046 1.00 0.00 H new ATOM 0 HB3 ALA A 45 5.791 10.423 0.885 1.00 0.00 H new ATOM 654 N ALA A 46 6.404 12.796 1.667 1.00 0.00 N ATOM 655 CA ALA A 46 7.042 14.100 1.513 1.00 0.00 C ATOM 656 C ALA A 46 7.813 14.178 0.201 1.00 0.00 C ATOM 657 O ALA A 46 7.778 15.193 -0.493 1.00 0.00 O ATOM 658 CB ALA A 46 7.969 14.374 2.689 1.00 0.00 C ATOM 0 H ALA A 46 6.577 12.150 0.897 1.00 0.00 H new ATOM 0 HA ALA A 46 6.262 14.861 1.493 1.00 0.00 H new ATOM 0 HB1 ALA A 46 8.439 15.349 2.562 1.00 0.00 H new ATOM 0 HB2 ALA A 46 7.394 14.366 3.615 1.00 0.00 H new ATOM 0 HB3 ALA A 46 8.739 13.604 2.733 1.00 0.00 H new ATOM 664 N THR A 47 8.510 13.096 -0.135 1.00 0.00 N ATOM 665 CA THR A 47 9.290 13.040 -1.367 1.00 0.00 C ATOM 666 C THR A 47 9.954 11.676 -1.536 1.00 0.00 C ATOM 667 O THR A 47 11.134 11.585 -1.875 1.00 0.00 O ATOM 668 CB THR A 47 10.351 14.143 -1.376 1.00 0.00 C ATOM 669 OG1 THR A 47 11.183 14.030 -2.516 1.00 0.00 O ATOM 670 CG2 THR A 47 11.244 14.129 -0.154 1.00 0.00 C ATOM 0 H THR A 47 8.550 12.247 0.428 1.00 0.00 H new ATOM 0 HA THR A 47 8.608 13.195 -2.203 1.00 0.00 H new ATOM 0 HB THR A 47 9.791 15.078 -1.385 1.00 0.00 H new ATOM 0 HG1 THR A 47 11.649 13.168 -2.497 1.00 0.00 H new ATOM 0 HG21 THR A 47 11.972 14.937 -0.226 1.00 0.00 H new ATOM 0 HG22 THR A 47 10.638 14.266 0.741 1.00 0.00 H new ATOM 0 HG23 THR A 47 11.766 13.174 -0.096 1.00 0.00 H new ATOM 678 N CYS A 48 9.184 10.615 -1.303 1.00 0.00 N ATOM 679 CA CYS A 48 9.696 9.254 -1.435 1.00 0.00 C ATOM 680 C CYS A 48 10.933 9.038 -0.566 1.00 0.00 C ATOM 681 O CYS A 48 12.016 8.749 -1.075 1.00 0.00 O ATOM 682 CB CYS A 48 10.024 8.952 -2.898 1.00 0.00 C ATOM 683 SG CYS A 48 8.743 9.494 -4.076 1.00 0.00 S ATOM 0 H CYS A 48 8.205 10.672 -1.022 1.00 0.00 H new ATOM 0 HA CYS A 48 8.919 8.570 -1.093 1.00 0.00 H new ATOM 0 HB2 CYS A 48 10.966 9.436 -3.155 1.00 0.00 H new ATOM 0 HB3 CYS A 48 10.175 7.878 -3.011 1.00 0.00 H new ATOM 688 N PRO A 49 10.784 9.153 0.767 1.00 0.00 N ATOM 689 CA PRO A 49 11.885 8.946 1.707 1.00 0.00 C ATOM 690 C PRO A 49 12.191 7.460 1.893 1.00 0.00 C ATOM 691 O PRO A 49 13.036 7.084 2.705 1.00 0.00 O ATOM 692 CB PRO A 49 11.371 9.555 3.024 1.00 0.00 C ATOM 693 CG PRO A 49 10.033 10.152 2.712 1.00 0.00 C ATOM 694 CD PRO A 49 9.538 9.469 1.470 1.00 0.00 C ATOM 0 HA PRO A 49 12.812 9.401 1.357 1.00 0.00 H new ATOM 0 HB2 PRO A 49 11.287 8.793 3.799 1.00 0.00 H new ATOM 0 HB3 PRO A 49 12.059 10.314 3.397 1.00 0.00 H new ATOM 0 HG2 PRO A 49 9.339 10.002 3.539 1.00 0.00 H new ATOM 0 HG3 PRO A 49 10.115 11.228 2.556 1.00 0.00 H new ATOM 0 HD2 PRO A 49 8.963 8.572 1.701 1.00 0.00 H new ATOM 0 HD3 PRO A 49 8.892 10.118 0.879 1.00 0.00 H new ATOM 702 N SER A 50 11.487 6.622 1.133 1.00 0.00 N ATOM 703 CA SER A 50 11.656 5.178 1.193 1.00 0.00 C ATOM 704 C SER A 50 13.124 4.780 1.061 1.00 0.00 C ATOM 705 O SER A 50 13.697 4.190 1.975 1.00 0.00 O ATOM 706 CB SER A 50 10.830 4.527 0.084 1.00 0.00 C ATOM 707 OG SER A 50 11.071 3.132 0.015 1.00 0.00 O ATOM 0 H SER A 50 10.785 6.929 0.460 1.00 0.00 H new ATOM 0 HA SER A 50 11.308 4.830 2.166 1.00 0.00 H new ATOM 0 HB2 SER A 50 9.770 4.707 0.264 1.00 0.00 H new ATOM 0 HB3 SER A 50 11.074 4.988 -0.873 1.00 0.00 H new ATOM 0 HG SER A 50 10.529 2.741 -0.702 1.00 0.00 H new ATOM 713 N LYS A 51 13.724 5.100 -0.087 1.00 0.00 N ATOM 714 CA LYS A 51 15.128 4.777 -0.359 1.00 0.00 C ATOM 715 C LYS A 51 15.301 3.307 -0.735 1.00 0.00 C ATOM 716 O LYS A 51 15.933 2.987 -1.743 1.00 0.00 O ATOM 717 CB LYS A 51 16.018 5.111 0.845 1.00 0.00 C ATOM 718 CG LYS A 51 15.934 6.563 1.284 1.00 0.00 C ATOM 719 CD LYS A 51 17.019 6.904 2.292 1.00 0.00 C ATOM 720 CE LYS A 51 18.410 6.699 1.709 1.00 0.00 C ATOM 721 NZ LYS A 51 19.241 7.930 1.808 1.00 0.00 N ATOM 0 H LYS A 51 13.255 5.587 -0.851 1.00 0.00 H new ATOM 0 HA LYS A 51 15.437 5.390 -1.206 1.00 0.00 H new ATOM 0 HB2 LYS A 51 15.737 4.471 1.682 1.00 0.00 H new ATOM 0 HB3 LYS A 51 17.053 4.875 0.597 1.00 0.00 H new ATOM 0 HG2 LYS A 51 16.027 7.213 0.414 1.00 0.00 H new ATOM 0 HG3 LYS A 51 14.955 6.755 1.723 1.00 0.00 H new ATOM 0 HD2 LYS A 51 16.907 7.940 2.612 1.00 0.00 H new ATOM 0 HD3 LYS A 51 16.900 6.282 3.179 1.00 0.00 H new ATOM 0 HE2 LYS A 51 18.907 5.883 2.234 1.00 0.00 H new ATOM 0 HE3 LYS A 51 18.325 6.401 0.664 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 20.180 7.749 1.400 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 18.780 8.703 1.286 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 19.344 8.200 2.807 1.00 0.00 H new ATOM 735 N LYS A 52 14.743 2.415 0.077 1.00 0.00 N ATOM 736 CA LYS A 52 14.846 0.982 -0.176 1.00 0.00 C ATOM 737 C LYS A 52 13.548 0.436 -0.772 1.00 0.00 C ATOM 738 O LYS A 52 12.458 0.734 -0.282 1.00 0.00 O ATOM 739 CB LYS A 52 15.187 0.229 1.116 1.00 0.00 C ATOM 740 CG LYS A 52 14.582 0.843 2.370 1.00 0.00 C ATOM 741 CD LYS A 52 15.416 2.009 2.879 1.00 0.00 C ATOM 742 CE LYS A 52 16.398 1.570 3.955 1.00 0.00 C ATOM 743 NZ LYS A 52 16.044 2.124 5.291 1.00 0.00 N ATOM 0 H LYS A 52 14.215 2.659 0.915 1.00 0.00 H new ATOM 0 HA LYS A 52 15.649 0.827 -0.897 1.00 0.00 H new ATOM 0 HB2 LYS A 52 14.842 -0.801 1.026 1.00 0.00 H new ATOM 0 HB3 LYS A 52 16.271 0.193 1.228 1.00 0.00 H new ATOM 0 HG2 LYS A 52 13.569 1.185 2.157 1.00 0.00 H new ATOM 0 HG3 LYS A 52 14.505 0.083 3.147 1.00 0.00 H new ATOM 0 HD2 LYS A 52 15.962 2.456 2.048 1.00 0.00 H new ATOM 0 HD3 LYS A 52 14.758 2.780 3.279 1.00 0.00 H new ATOM 0 HE2 LYS A 52 16.416 0.481 4.007 1.00 0.00 H new ATOM 0 HE3 LYS A 52 17.403 1.893 3.683 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 16.738 1.801 5.996 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 16.051 3.163 5.249 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 15.096 1.795 5.563 1.00 0.00 H new ATOM 757 N PRO A 53 13.645 -0.371 -1.846 1.00 0.00 N ATOM 758 CA PRO A 53 12.472 -0.951 -2.504 1.00 0.00 C ATOM 759 C PRO A 53 11.877 -2.117 -1.721 1.00 0.00 C ATOM 760 O PRO A 53 10.667 -2.178 -1.506 1.00 0.00 O ATOM 761 CB PRO A 53 13.024 -1.435 -3.844 1.00 0.00 C ATOM 762 CG PRO A 53 14.459 -1.736 -3.577 1.00 0.00 C ATOM 763 CD PRO A 53 14.904 -0.778 -2.503 1.00 0.00 C ATOM 0 HA PRO A 53 11.660 -0.230 -2.594 1.00 0.00 H new ATOM 0 HB2 PRO A 53 12.493 -2.320 -4.195 1.00 0.00 H new ATOM 0 HB3 PRO A 53 12.916 -0.672 -4.615 1.00 0.00 H new ATOM 0 HG2 PRO A 53 14.585 -2.769 -3.252 1.00 0.00 H new ATOM 0 HG3 PRO A 53 15.056 -1.611 -4.480 1.00 0.00 H new ATOM 0 HD2 PRO A 53 15.586 -1.256 -1.799 1.00 0.00 H new ATOM 0 HD3 PRO A 53 15.430 0.079 -2.925 1.00 0.00 H new ATOM 771 N TYR A 54 12.734 -3.043 -1.297 1.00 0.00 N ATOM 772 CA TYR A 54 12.282 -4.215 -0.534 1.00 0.00 C ATOM 773 C TYR A 54 11.425 -3.797 0.660 1.00 0.00 C ATOM 774 O TYR A 54 10.583 -4.562 1.131 1.00 0.00 O ATOM 775 CB TYR A 54 13.485 -5.036 -0.058 1.00 0.00 C ATOM 776 CG TYR A 54 14.776 -4.528 -0.632 1.00 0.00 C ATOM 777 CD1 TYR A 54 15.172 -4.896 -1.907 1.00 0.00 C ATOM 778 CD2 TYR A 54 15.564 -3.634 0.072 1.00 0.00 C ATOM 779 CE1 TYR A 54 16.328 -4.397 -2.463 1.00 0.00 C ATOM 780 CE2 TYR A 54 16.718 -3.123 -0.475 1.00 0.00 C ATOM 781 CZ TYR A 54 17.100 -3.507 -1.745 1.00 0.00 C ATOM 782 OH TYR A 54 18.254 -3.000 -2.298 1.00 0.00 O ATOM 0 H TYR A 54 13.740 -3.010 -1.465 1.00 0.00 H new ATOM 0 HA TYR A 54 11.670 -4.831 -1.193 1.00 0.00 H new ATOM 0 HB2 TYR A 54 13.536 -5.007 1.030 1.00 0.00 H new ATOM 0 HB3 TYR A 54 13.347 -6.079 -0.343 1.00 0.00 H new ATOM 0 HD1 TYR A 54 14.564 -5.585 -2.474 1.00 0.00 H new ATOM 0 HD2 TYR A 54 15.268 -3.333 1.066 1.00 0.00 H new ATOM 0 HE1 TYR A 54 16.629 -4.700 -3.455 1.00 0.00 H new ATOM 0 HE2 TYR A 54 17.322 -2.425 0.086 1.00 0.00 H new ATOM 0 HH TYR A 54 18.679 -2.387 -1.663 1.00 0.00 H new ATOM 838 N THR A 58 6.825 4.239 -0.635 1.00 0.00 N ATOM 839 CA THR A 58 7.510 4.890 -1.749 1.00 0.00 C ATOM 840 C THR A 58 6.829 6.215 -2.114 1.00 0.00 C ATOM 841 O THR A 58 7.121 7.249 -1.511 1.00 0.00 O ATOM 842 CB THR A 58 7.584 3.953 -2.965 1.00 0.00 C ATOM 843 OG1 THR A 58 7.708 4.694 -4.166 1.00 0.00 O ATOM 844 CG2 THR A 58 6.382 3.046 -3.108 1.00 0.00 C ATOM 0 HA THR A 58 8.529 5.116 -1.435 1.00 0.00 H new ATOM 0 HB THR A 58 8.463 3.333 -2.789 1.00 0.00 H new ATOM 0 HG1 THR A 58 7.755 4.078 -4.927 1.00 0.00 H new ATOM 0 HG21 THR A 58 6.505 2.414 -3.988 1.00 0.00 H new ATOM 0 HG22 THR A 58 6.292 2.419 -2.221 1.00 0.00 H new ATOM 0 HG23 THR A 58 5.481 3.650 -3.219 1.00 0.00 H new ATOM 852 N CYS A 59 5.929 6.195 -3.102 1.00 0.00 N ATOM 853 CA CYS A 59 5.234 7.412 -3.523 1.00 0.00 C ATOM 854 C CYS A 59 3.848 7.094 -4.087 1.00 0.00 C ATOM 855 O CYS A 59 3.572 5.964 -4.487 1.00 0.00 O ATOM 856 CB CYS A 59 6.050 8.177 -4.578 1.00 0.00 C ATOM 857 SG CYS A 59 7.829 7.766 -4.624 1.00 0.00 S ATOM 0 H CYS A 59 5.667 5.356 -3.620 1.00 0.00 H new ATOM 0 HA CYS A 59 5.119 8.037 -2.638 1.00 0.00 H new ATOM 0 HB2 CYS A 59 5.621 7.980 -5.561 1.00 0.00 H new ATOM 0 HB3 CYS A 59 5.944 9.246 -4.393 1.00 0.00 H new ATOM 862 N CYS A 60 2.983 8.107 -4.116 1.00 0.00 N ATOM 863 CA CYS A 60 1.623 7.949 -4.632 1.00 0.00 C ATOM 864 C CYS A 60 1.200 9.149 -5.483 1.00 0.00 C ATOM 865 O CYS A 60 0.249 9.060 -6.260 1.00 0.00 O ATOM 866 CB CYS A 60 0.634 7.764 -3.479 1.00 0.00 C ATOM 867 SG CYS A 60 -0.443 6.302 -3.650 1.00 0.00 S ATOM 0 H CYS A 60 3.200 9.048 -3.788 1.00 0.00 H new ATOM 0 HA CYS A 60 1.615 7.062 -5.265 1.00 0.00 H new ATOM 0 HB2 CYS A 60 1.191 7.684 -2.546 1.00 0.00 H new ATOM 0 HB3 CYS A 60 0.010 8.655 -3.403 1.00 0.00 H new ATOM 872 N SER A 61 1.902 10.272 -5.327 1.00 0.00 N ATOM 873 CA SER A 61 1.595 11.493 -6.071 1.00 0.00 C ATOM 874 C SER A 61 1.290 11.203 -7.538 1.00 0.00 C ATOM 875 O SER A 61 2.191 10.910 -8.324 1.00 0.00 O ATOM 876 CB SER A 61 2.764 12.474 -5.973 1.00 0.00 C ATOM 877 OG SER A 61 3.890 11.999 -6.691 1.00 0.00 O ATOM 0 H SER A 61 2.692 10.361 -4.688 1.00 0.00 H new ATOM 0 HA SER A 61 0.704 11.934 -5.624 1.00 0.00 H new ATOM 0 HB2 SER A 61 2.462 13.445 -6.365 1.00 0.00 H new ATOM 0 HB3 SER A 61 3.032 12.622 -4.927 1.00 0.00 H new ATOM 0 HG SER A 61 3.607 11.694 -7.578 1.00 0.00 H new ATOM 883 N THR A 62 0.014 11.296 -7.899 1.00 0.00 N ATOM 884 CA THR A 62 -0.418 11.053 -9.270 1.00 0.00 C ATOM 885 C THR A 62 -1.833 11.582 -9.489 1.00 0.00 C ATOM 886 O THR A 62 -2.025 12.636 -10.094 1.00 0.00 O ATOM 887 CB THR A 62 -0.361 9.560 -9.597 1.00 0.00 C ATOM 888 OG1 THR A 62 -0.830 8.789 -8.505 1.00 0.00 O ATOM 889 CG2 THR A 62 1.030 9.073 -9.941 1.00 0.00 C ATOM 0 H THR A 62 -0.741 11.539 -7.258 1.00 0.00 H new ATOM 0 HA THR A 62 0.261 11.583 -9.938 1.00 0.00 H new ATOM 0 HB THR A 62 -0.998 9.433 -10.472 1.00 0.00 H new ATOM 0 HG1 THR A 62 -0.118 8.701 -7.837 1.00 0.00 H new ATOM 0 HG21 THR A 62 0.998 8.006 -10.162 1.00 0.00 H new ATOM 0 HG22 THR A 62 1.399 9.613 -10.813 1.00 0.00 H new ATOM 0 HG23 THR A 62 1.696 9.249 -9.096 1.00 0.00 H new ATOM 897 N ASP A 63 -2.820 10.843 -8.988 1.00 0.00 N ATOM 898 CA ASP A 63 -4.221 11.234 -9.122 1.00 0.00 C ATOM 899 C ASP A 63 -5.135 10.180 -8.511 1.00 0.00 C ATOM 900 O ASP A 63 -6.133 10.504 -7.868 1.00 0.00 O ATOM 901 CB ASP A 63 -4.583 11.452 -10.594 1.00 0.00 C ATOM 902 CG ASP A 63 -4.280 10.241 -11.455 1.00 0.00 C ATOM 903 OD1 ASP A 63 -3.521 9.361 -10.997 1.00 0.00 O ATOM 904 OD2 ASP A 63 -4.805 10.171 -12.585 1.00 0.00 O ATOM 0 H ASP A 63 -2.675 9.968 -8.484 1.00 0.00 H new ATOM 0 HA ASP A 63 -4.362 12.172 -8.585 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -5.643 11.692 -10.672 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -4.033 12.312 -10.976 1.00 0.00 H new ATOM 909 N LYS A 64 -4.783 8.918 -8.713 1.00 0.00 N ATOM 910 CA LYS A 64 -5.563 7.810 -8.180 1.00 0.00 C ATOM 911 C LYS A 64 -4.724 6.538 -8.139 1.00 0.00 C ATOM 912 O LYS A 64 -5.089 5.517 -8.722 1.00 0.00 O ATOM 913 CB LYS A 64 -6.823 7.585 -9.022 1.00 0.00 C ATOM 914 CG LYS A 64 -6.585 7.694 -10.521 1.00 0.00 C ATOM 915 CD LYS A 64 -7.401 8.822 -11.136 1.00 0.00 C ATOM 916 CE LYS A 64 -8.670 8.301 -11.791 1.00 0.00 C ATOM 917 NZ LYS A 64 -9.881 9.021 -11.309 1.00 0.00 N ATOM 0 H LYS A 64 -3.959 8.635 -9.244 1.00 0.00 H new ATOM 0 HA LYS A 64 -5.865 8.062 -7.163 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -7.227 6.598 -8.798 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -7.580 8.313 -8.729 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -5.525 7.865 -10.710 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -6.846 6.751 -11.001 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -7.660 9.547 -10.364 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -6.797 9.347 -11.877 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -8.590 8.409 -12.873 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -8.774 7.236 -11.584 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -10.724 8.636 -11.780 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -9.972 8.897 -10.280 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -9.794 10.034 -11.530 1.00 0.00 H new ATOM 931 N CYS A 65 -3.588 6.612 -7.453 1.00 0.00 N ATOM 932 CA CYS A 65 -2.686 5.467 -7.344 1.00 0.00 C ATOM 933 C CYS A 65 -3.410 4.238 -6.794 1.00 0.00 C ATOM 934 O CYS A 65 -3.515 3.220 -7.479 1.00 0.00 O ATOM 935 CB CYS A 65 -1.471 5.799 -6.465 1.00 0.00 C ATOM 936 SG CYS A 65 -1.823 6.869 -5.030 1.00 0.00 S ATOM 0 H CYS A 65 -3.269 7.449 -6.965 1.00 0.00 H new ATOM 0 HA CYS A 65 -2.334 5.238 -8.350 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -1.037 4.866 -6.105 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -0.716 6.284 -7.084 1.00 0.00 H new ATOM 941 N ASN A 66 -3.904 4.341 -5.556 1.00 0.00 N ATOM 942 CA ASN A 66 -4.619 3.242 -4.895 1.00 0.00 C ATOM 943 C ASN A 66 -4.133 1.871 -5.376 1.00 0.00 C ATOM 944 O ASN A 66 -4.898 1.099 -5.953 1.00 0.00 O ATOM 945 CB ASN A 66 -6.127 3.372 -5.122 1.00 0.00 C ATOM 946 CG ASN A 66 -6.483 3.497 -6.587 1.00 0.00 C ATOM 947 OD1 ASN A 66 -6.493 2.511 -7.325 1.00 0.00 O ATOM 948 ND2 ASN A 66 -6.780 4.717 -7.018 1.00 0.00 N ATOM 0 H ASN A 66 -3.821 5.183 -4.986 1.00 0.00 H new ATOM 0 HA ASN A 66 -4.407 3.314 -3.828 1.00 0.00 H new ATOM 0 HB2 ASN A 66 -6.631 2.502 -4.702 1.00 0.00 H new ATOM 0 HB3 ASN A 66 -6.498 4.245 -4.585 1.00 0.00 H new ATOM 0 HD21 ASN A 66 -7.029 4.866 -7.996 1.00 0.00 H new ATOM 0 HD22 ASN A 66 -6.759 5.506 -6.371 1.00 0.00 H new ATOM 955 N PRO A 67 -2.847 1.558 -5.147 1.00 0.00 N ATOM 956 CA PRO A 67 -2.257 0.282 -5.564 1.00 0.00 C ATOM 957 C PRO A 67 -3.058 -0.924 -5.085 1.00 0.00 C ATOM 958 O PRO A 67 -3.486 -1.752 -5.889 1.00 0.00 O ATOM 959 CB PRO A 67 -0.876 0.296 -4.907 1.00 0.00 C ATOM 960 CG PRO A 67 -0.555 1.738 -4.731 1.00 0.00 C ATOM 961 CD PRO A 67 -1.865 2.426 -4.471 1.00 0.00 C ATOM 0 HA PRO A 67 -2.231 0.189 -6.650 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -0.887 -0.227 -3.950 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -0.135 -0.201 -5.533 1.00 0.00 H new ATOM 0 HG2 PRO A 67 0.135 1.885 -3.900 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -0.072 2.142 -5.621 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -2.070 2.510 -3.404 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -1.875 3.437 -4.878 1.00 0.00 H new ATOM 969 N HIS A 68 -3.252 -1.023 -3.773 1.00 0.00 N ATOM 970 CA HIS A 68 -3.997 -2.137 -3.196 1.00 0.00 C ATOM 971 C HIS A 68 -3.286 -3.458 -3.485 1.00 0.00 C ATOM 972 O HIS A 68 -2.454 -3.532 -4.390 1.00 0.00 O ATOM 973 CB HIS A 68 -5.420 -2.173 -3.759 1.00 0.00 C ATOM 974 CG HIS A 68 -6.247 -0.988 -3.371 1.00 0.00 C ATOM 975 ND1 HIS A 68 -7.625 -1.014 -3.327 1.00 0.00 N ATOM 976 CD2 HIS A 68 -5.884 0.265 -3.007 1.00 0.00 C ATOM 977 CE1 HIS A 68 -8.074 0.171 -2.954 1.00 0.00 C ATOM 978 NE2 HIS A 68 -7.038 0.964 -2.753 1.00 0.00 N ATOM 0 H HIS A 68 -2.905 -0.348 -3.092 1.00 0.00 H new ATOM 0 HA HIS A 68 -4.050 -1.996 -2.116 1.00 0.00 H new ATOM 0 HB2 HIS A 68 -5.370 -2.231 -4.846 1.00 0.00 H new ATOM 0 HB3 HIS A 68 -5.916 -3.080 -3.414 1.00 0.00 H new ATOM 0 HD2 HIS A 68 -4.875 0.644 -2.931 1.00 0.00 H new ATOM 0 HE1 HIS A 68 -9.112 0.444 -2.834 1.00 0.00 H new ATOM 0 HE2 HIS A 68 -7.087 1.939 -2.457 1.00 0.00 H new ATOM 987 N PRO A 69 -3.602 -4.522 -2.718 1.00 0.00 N ATOM 988 CA PRO A 69 -2.994 -5.839 -2.893 1.00 0.00 C ATOM 989 C PRO A 69 -2.726 -6.176 -4.355 1.00 0.00 C ATOM 990 O PRO A 69 -3.626 -6.116 -5.192 1.00 0.00 O ATOM 991 CB PRO A 69 -4.051 -6.772 -2.316 1.00 0.00 C ATOM 992 CG PRO A 69 -4.692 -5.983 -1.225 1.00 0.00 C ATOM 993 CD PRO A 69 -4.577 -4.524 -1.614 1.00 0.00 C ATOM 0 HA PRO A 69 -2.018 -5.910 -2.412 1.00 0.00 H new ATOM 0 HB2 PRO A 69 -4.778 -7.065 -3.074 1.00 0.00 H new ATOM 0 HB3 PRO A 69 -3.604 -7.689 -1.932 1.00 0.00 H new ATOM 0 HG2 PRO A 69 -5.737 -6.269 -1.103 1.00 0.00 H new ATOM 0 HG3 PRO A 69 -4.197 -6.169 -0.272 1.00 0.00 H new ATOM 0 HD2 PRO A 69 -5.538 -4.119 -1.930 1.00 0.00 H new ATOM 0 HD3 PRO A 69 -4.234 -3.914 -0.778 1.00 0.00 H new ATOM 1001 N LYS A 70 -1.482 -6.530 -4.649 1.00 0.00 N ATOM 1002 CA LYS A 70 -1.087 -6.878 -6.009 1.00 0.00 C ATOM 1003 C LYS A 70 -1.930 -8.032 -6.554 1.00 0.00 C ATOM 1004 O LYS A 70 -1.969 -8.260 -7.763 1.00 0.00 O ATOM 1005 CB LYS A 70 0.401 -7.237 -6.067 1.00 0.00 C ATOM 1006 CG LYS A 70 0.929 -7.918 -4.813 1.00 0.00 C ATOM 1007 CD LYS A 70 1.662 -6.935 -3.911 1.00 0.00 C ATOM 1008 CE LYS A 70 1.864 -7.501 -2.516 1.00 0.00 C ATOM 1009 NZ LYS A 70 3.085 -6.951 -1.866 1.00 0.00 N ATOM 0 H LYS A 70 -0.728 -6.584 -3.964 1.00 0.00 H new ATOM 0 HA LYS A 70 -1.261 -6.004 -6.636 1.00 0.00 H new ATOM 0 HB2 LYS A 70 0.572 -7.892 -6.922 1.00 0.00 H new ATOM 0 HB3 LYS A 70 0.976 -6.328 -6.242 1.00 0.00 H new ATOM 0 HG2 LYS A 70 0.101 -8.368 -4.266 1.00 0.00 H new ATOM 0 HG3 LYS A 70 1.602 -8.728 -5.094 1.00 0.00 H new ATOM 0 HD2 LYS A 70 2.630 -6.690 -4.349 1.00 0.00 H new ATOM 0 HD3 LYS A 70 1.096 -6.005 -3.849 1.00 0.00 H new ATOM 0 HE2 LYS A 70 0.992 -7.274 -1.902 1.00 0.00 H new ATOM 0 HE3 LYS A 70 1.940 -8.587 -2.572 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 3.321 -7.523 -1.030 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 3.878 -6.976 -2.539 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 2.910 -5.968 -1.574 1.00 0.00 H new ATOM 1023 N GLN A 71 -2.606 -8.754 -5.662 1.00 0.00 N ATOM 1024 CA GLN A 71 -3.450 -9.875 -6.063 1.00 0.00 C ATOM 1025 C GLN A 71 -4.688 -9.380 -6.811 1.00 0.00 C ATOM 1026 O GLN A 71 -5.817 -9.538 -6.343 1.00 0.00 O ATOM 1027 CB GLN A 71 -3.863 -10.682 -4.827 1.00 0.00 C ATOM 1028 CG GLN A 71 -4.859 -11.795 -5.116 1.00 0.00 C ATOM 1029 CD GLN A 71 -6.085 -11.729 -4.223 1.00 0.00 C ATOM 1030 OE1 GLN A 71 -7.201 -12.003 -4.662 1.00 0.00 O ATOM 1031 NE2 GLN A 71 -5.883 -11.369 -2.960 1.00 0.00 N ATOM 0 H GLN A 71 -2.585 -8.582 -4.657 1.00 0.00 H new ATOM 0 HA GLN A 71 -2.881 -10.517 -6.735 1.00 0.00 H new ATOM 0 HB2 GLN A 71 -2.971 -11.116 -4.375 1.00 0.00 H new ATOM 0 HB3 GLN A 71 -4.296 -10.004 -4.091 1.00 0.00 H new ATOM 0 HG2 GLN A 71 -5.170 -11.737 -6.159 1.00 0.00 H new ATOM 0 HG3 GLN A 71 -4.369 -12.759 -4.983 1.00 0.00 H new ATOM 0 HE21 GLN A 71 -4.941 -11.150 -2.637 1.00 0.00 H new ATOM 0 HE22 GLN A 71 -6.670 -11.312 -2.314 1.00 0.00 H new ATOM 1301 N CYS B 192 -8.020 -6.373 2.733 1.00 0.00 N ATOM 1302 CA CYS B 192 -8.869 -7.545 2.966 1.00 0.00 C ATOM 1303 C CYS B 192 -9.883 -7.739 1.877 1.00 0.00 C ATOM 1304 O CYS B 192 -10.062 -8.833 1.340 1.00 0.00 O ATOM 1305 CB CYS B 192 -9.643 -7.400 4.296 1.00 0.00 C ATOM 1306 SG CYS B 192 -11.349 -6.678 4.203 1.00 0.00 S ATOM 0 HA CYS B 192 -8.198 -8.403 2.993 1.00 0.00 H new ATOM 0 HB2 CYS B 192 -9.717 -8.386 4.754 1.00 0.00 H new ATOM 0 HB3 CYS B 192 -9.049 -6.780 4.968 1.00 0.00 H new ATOM 1311 N CYS B 193 -10.625 -6.683 1.661 1.00 0.00 N ATOM 1312 CA CYS B 193 -11.734 -6.722 0.752 1.00 0.00 C ATOM 1313 C CYS B 193 -11.987 -5.361 0.102 1.00 0.00 C ATOM 1314 O CYS B 193 -12.475 -4.436 0.752 1.00 0.00 O ATOM 1315 CB CYS B 193 -12.950 -7.169 1.577 1.00 0.00 C ATOM 1316 SG CYS B 193 -12.516 -8.010 3.164 1.00 0.00 S ATOM 0 H CYS B 193 -10.476 -5.779 2.109 1.00 0.00 H new ATOM 0 HA CYS B 193 -11.532 -7.411 -0.068 1.00 0.00 H new ATOM 0 HB2 CYS B 193 -13.567 -6.298 1.797 1.00 0.00 H new ATOM 0 HB3 CYS B 193 -13.556 -7.845 0.974 1.00 0.00 H new ATOM 1321 N PRO B 194 -11.663 -5.222 -1.199 1.00 0.00 N ATOM 1322 CA PRO B 194 -11.864 -3.969 -1.932 1.00 0.00 C ATOM 1323 C PRO B 194 -13.327 -3.750 -2.301 1.00 0.00 C ATOM 1324 O PRO B 194 -14.181 -4.588 -2.013 1.00 0.00 O ATOM 1325 CB PRO B 194 -11.020 -4.164 -3.189 1.00 0.00 C ATOM 1326 CG PRO B 194 -11.034 -5.636 -3.420 1.00 0.00 C ATOM 1327 CD PRO B 194 -11.081 -6.273 -2.057 1.00 0.00 C ATOM 0 HA PRO B 194 -11.583 -3.095 -1.344 1.00 0.00 H new ATOM 0 HB2 PRO B 194 -11.441 -3.625 -4.038 1.00 0.00 H new ATOM 0 HB3 PRO B 194 -10.005 -3.794 -3.047 1.00 0.00 H new ATOM 0 HG2 PRO B 194 -11.898 -5.928 -4.017 1.00 0.00 H new ATOM 0 HG3 PRO B 194 -10.146 -5.953 -3.968 1.00 0.00 H new ATOM 0 HD2 PRO B 194 -11.694 -7.174 -2.057 1.00 0.00 H new ATOM 0 HD3 PRO B 194 -10.087 -6.563 -1.716 1.00 0.00 H new ATOM 1335 N ASP B 195 -13.611 -2.619 -2.943 1.00 0.00 N ATOM 1336 CA ASP B 195 -14.973 -2.294 -3.351 1.00 0.00 C ATOM 1337 C ASP B 195 -15.924 -2.339 -2.159 1.00 0.00 C ATOM 1338 O ASP B 195 -16.356 -3.413 -1.739 1.00 0.00 O ATOM 1339 CB ASP B 195 -15.451 -3.264 -4.434 1.00 0.00 C ATOM 1340 CG ASP B 195 -16.417 -2.614 -5.405 1.00 0.00 C ATOM 1341 OD1 ASP B 195 -16.206 -1.433 -5.752 1.00 0.00 O ATOM 1342 OD2 ASP B 195 -17.385 -3.287 -5.818 1.00 0.00 O ATOM 0 H ASP B 195 -12.917 -1.914 -3.191 1.00 0.00 H new ATOM 0 HA ASP B 195 -14.971 -1.282 -3.755 1.00 0.00 H new ATOM 0 HB2 ASP B 195 -14.590 -3.645 -4.983 1.00 0.00 H new ATOM 0 HB3 ASP B 195 -15.934 -4.121 -3.964 1.00 0.00 H new ATOM 1347 N THR B 196 -16.243 -1.168 -1.616 1.00 0.00 N ATOM 1348 CA THR B 196 -17.138 -1.081 -0.471 1.00 0.00 C ATOM 1349 C THR B 196 -18.483 -0.423 -0.798 1.00 0.00 C ATOM 1350 O THR B 196 -19.190 -0.008 0.122 1.00 0.00 O ATOM 1351 CB THR B 196 -16.448 -0.330 0.670 1.00 0.00 C ATOM 1352 OG1 THR B 196 -17.368 -0.015 1.699 1.00 0.00 O ATOM 1353 CG2 THR B 196 -15.795 0.961 0.225 1.00 0.00 C ATOM 0 H THR B 196 -15.895 -0.269 -1.951 1.00 0.00 H new ATOM 0 HA THR B 196 -17.362 -2.104 -0.169 1.00 0.00 H new ATOM 0 HB THR B 196 -15.674 -1.006 1.032 1.00 0.00 H new ATOM 0 HG1 THR B 196 -18.075 0.562 1.341 1.00 0.00 H new ATOM 0 HG21 THR B 196 -15.324 1.444 1.081 1.00 0.00 H new ATOM 0 HG22 THR B 196 -15.040 0.745 -0.531 1.00 0.00 H new ATOM 0 HG23 THR B 196 -16.550 1.625 -0.196 1.00 0.00 H new ATOM 1361 N PRO B 197 -18.925 -0.364 -2.081 1.00 0.00 N ATOM 1362 CA PRO B 197 -20.244 0.190 -2.395 1.00 0.00 C ATOM 1363 C PRO B 197 -21.333 -0.743 -1.861 1.00 0.00 C ATOM 1364 O PRO B 197 -22.483 -0.714 -2.301 1.00 0.00 O ATOM 1365 CB PRO B 197 -20.291 0.237 -3.930 1.00 0.00 C ATOM 1366 CG PRO B 197 -18.916 -0.111 -4.399 1.00 0.00 C ATOM 1367 CD PRO B 197 -18.251 -0.870 -3.285 1.00 0.00 C ATOM 0 HA PRO B 197 -20.406 1.171 -1.949 1.00 0.00 H new ATOM 0 HB2 PRO B 197 -21.025 -0.468 -4.319 1.00 0.00 H new ATOM 0 HB3 PRO B 197 -20.583 1.227 -4.281 1.00 0.00 H new ATOM 0 HG2 PRO B 197 -18.959 -0.715 -5.305 1.00 0.00 H new ATOM 0 HG3 PRO B 197 -18.352 0.789 -4.643 1.00 0.00 H new ATOM 0 HD2 PRO B 197 -18.382 -1.946 -3.397 1.00 0.00 H new ATOM 0 HD3 PRO B 197 -17.178 -0.681 -3.254 1.00 0.00 H new ATOM 1375 N TYR B 198 -20.923 -1.588 -0.915 1.00 0.00 N ATOM 1376 CA TYR B 198 -21.773 -2.575 -0.285 1.00 0.00 C ATOM 1377 C TYR B 198 -22.649 -1.943 0.794 1.00 0.00 C ATOM 1378 O TYR B 198 -23.866 -2.223 0.808 1.00 0.00 O ATOM 1379 CB TYR B 198 -20.868 -3.650 0.326 1.00 0.00 C ATOM 1380 CG TYR B 198 -21.612 -4.855 0.856 1.00 0.00 C ATOM 1381 CD1 TYR B 198 -22.131 -5.811 -0.008 1.00 0.00 C ATOM 1382 CD2 TYR B 198 -21.793 -5.038 2.222 1.00 0.00 C ATOM 1383 CE1 TYR B 198 -22.810 -6.915 0.473 1.00 0.00 C ATOM 1384 CE2 TYR B 198 -22.471 -6.139 2.710 1.00 0.00 C ATOM 1385 CZ TYR B 198 -22.977 -7.074 1.832 1.00 0.00 C ATOM 1386 OH TYR B 198 -23.652 -8.172 2.315 1.00 0.00 O ATOM 0 H TYR B 198 -19.966 -1.598 -0.563 1.00 0.00 H new ATOM 0 HA TYR B 198 -22.442 -3.012 -1.027 1.00 0.00 H new ATOM 0 HB2 TYR B 198 -20.154 -3.980 -0.428 1.00 0.00 H new ATOM 0 HB3 TYR B 198 -20.292 -3.206 1.138 1.00 0.00 H new ATOM 0 HD1 TYR B 198 -22.002 -5.690 -1.073 1.00 0.00 H new ATOM 0 HD2 TYR B 198 -21.398 -4.308 2.913 1.00 0.00 H new ATOM 0 HE1 TYR B 198 -23.207 -7.649 -0.212 1.00 0.00 H new ATOM 0 HE2 TYR B 198 -22.604 -6.266 3.774 1.00 0.00 H new ATOM 0 HH TYR B 198 -23.681 -8.134 3.294 1.00 0.00 H new