USER MOD reduce.3.24.130724 H: found=0, std=0, add=560, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 557 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 1 ALA N :NH3+ -171:sc= 2.02 (180deg=0.816) USER MOD Set 1.2: A 56 HIS : no HE2:sc= -0.544 K(o=1.5,f=-14!) USER MOD Set 2.1: A 52 SER OG : rot 93:sc= 0.383 USER MOD Set 2.2: A 55 TYR OH : rot 101:sc= 1.19 USER MOD Set 3.1: A 33 TYR OH : rot 110:sc= 2.26 USER MOD Set 3.2: A 70 LYS NZ :NH3+ 171:sc= 2.16 (180deg=0.472) USER MOD Set 4.1: A 24 CYS SG : rot -147:sc= 0.446 USER MOD Set 4.2: A 26 HIS : no HE2:sc= 1.15 K(o=1.6,f=-4.3!) USER MOD Single : A 2 TYR OH : rot 179:sc= 1.22 USER MOD Single : A 5 THR OG1 : rot -68:sc= 1.09 USER MOD Single : A 11 THR OG1 : rot 87:sc= 1.12 USER MOD Single : A 12 LYS NZ :NH3+ 171:sc= 3.17 (180deg=2.15) USER MOD Single : A 15 SER OG : rot 69:sc= 1.06 USER MOD Single : A 31 GLN : amide:sc= -1.02 X(o=-1,f=-0.54) USER MOD Single : A 32 TYR OH : rot 149:sc= 1.04 USER MOD Single : A 65 LYS NZ :NH3+ -166:sc= 2.45 (180deg=2.09) USER MOD Single : A 66 SER OG : rot -98:sc= 1.34 USER MOD Single : A 67 TYR OH : rot -146:sc= 1.14 USER MOD Single : A 69 GLN : amide:sc= 0.977 K(o=0.98,f=0) USER MOD Single : A 71 ASN : amide:sc= -1.42 K(o=-1.4,f=-3.7!) USER MOD Single : A 76 LYS NZ :NH3+ -166:sc= -0.199 (180deg=-1.79!) USER MOD Single : A 77 LYS NZ :NH3+ 173:sc= 1.96 (180deg=1.44) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -1.387 -4.801 8.710 1.00 0.00 N ATOM 2 CA ALA A 1 -0.634 -3.849 7.885 1.00 0.00 C ATOM 3 C ALA A 1 -1.536 -3.318 6.780 1.00 0.00 C ATOM 4 O ALA A 1 -2.399 -4.042 6.281 1.00 0.00 O ATOM 5 CB ALA A 1 0.633 -4.465 7.300 1.00 0.00 C ATOM 0 H1 ALA A 1 -0.828 -5.050 9.551 1.00 0.00 H new ATOM 0 H2 ALA A 1 -2.285 -4.369 9.007 1.00 0.00 H new ATOM 0 H3 ALA A 1 -1.582 -5.660 8.158 1.00 0.00 H new ATOM 0 HA ALA A 1 -0.313 -3.027 8.525 1.00 0.00 H new ATOM 0 HB1 ALA A 1 1.155 -3.721 6.698 1.00 0.00 H new ATOM 0 HB2 ALA A 1 1.283 -4.798 8.109 1.00 0.00 H new ATOM 0 HB3 ALA A 1 0.368 -5.317 6.674 1.00 0.00 H new ATOM 12 N TYR A 2 -1.338 -2.060 6.393 1.00 0.00 N ATOM 13 CA TYR A 2 -2.059 -1.434 5.299 1.00 0.00 C ATOM 14 C TYR A 2 -1.293 -1.687 4.012 1.00 0.00 C ATOM 15 O TYR A 2 -0.084 -1.474 3.964 1.00 0.00 O ATOM 16 CB TYR A 2 -2.225 0.050 5.595 1.00 0.00 C ATOM 17 CG TYR A 2 -3.446 0.344 6.439 1.00 0.00 C ATOM 18 CD1 TYR A 2 -3.400 0.207 7.837 1.00 0.00 C ATOM 19 CD2 TYR A 2 -4.670 0.623 5.805 1.00 0.00 C ATOM 20 CE1 TYR A 2 -4.555 0.440 8.604 1.00 0.00 C ATOM 21 CE2 TYR A 2 -5.820 0.856 6.572 1.00 0.00 C ATOM 22 CZ TYR A 2 -5.749 0.831 7.974 1.00 0.00 C ATOM 23 OH TYR A 2 -6.844 1.141 8.720 1.00 0.00 O ATOM 0 H TYR A 2 -0.661 -1.442 6.840 1.00 0.00 H new ATOM 0 HA TYR A 2 -3.058 -1.856 5.186 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -1.336 0.415 6.109 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -2.297 0.598 4.655 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -2.478 -0.077 8.322 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -4.724 0.658 4.727 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -4.525 0.319 9.677 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -6.762 1.055 6.084 1.00 0.00 H new ATOM 0 HH TYR A 2 -7.578 1.407 8.128 1.00 0.00 H new ATOM 33 N VAL A 3 -1.986 -2.203 2.996 1.00 0.00 N ATOM 34 CA VAL A 3 -1.356 -2.777 1.820 1.00 0.00 C ATOM 35 C VAL A 3 -2.022 -2.246 0.557 1.00 0.00 C ATOM 36 O VAL A 3 -3.138 -1.729 0.582 1.00 0.00 O ATOM 37 CB VAL A 3 -1.435 -4.312 1.881 1.00 0.00 C ATOM 38 CG1 VAL A 3 -0.257 -4.942 1.127 1.00 0.00 C ATOM 39 CG2 VAL A 3 -1.466 -4.872 3.310 1.00 0.00 C ATOM 0 H VAL A 3 -3.005 -2.232 2.972 1.00 0.00 H new ATOM 0 HA VAL A 3 -0.305 -2.488 1.797 1.00 0.00 H new ATOM 0 HB VAL A 3 -2.381 -4.575 1.408 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -0.330 -6.028 1.181 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -0.283 -4.628 0.084 1.00 0.00 H new ATOM 0 HG13 VAL A 3 0.680 -4.618 1.580 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -1.522 -5.960 3.273 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -0.560 -4.573 3.838 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -2.338 -4.481 3.835 1.00 0.00 H new ATOM 49 N ILE A 4 -1.310 -2.362 -0.558 1.00 0.00 N ATOM 50 CA ILE A 4 -1.791 -1.897 -1.840 1.00 0.00 C ATOM 51 C ILE A 4 -2.968 -2.751 -2.317 1.00 0.00 C ATOM 52 O ILE A 4 -3.083 -3.912 -1.931 1.00 0.00 O ATOM 53 CB ILE A 4 -0.606 -1.949 -2.831 1.00 0.00 C ATOM 54 CG1 ILE A 4 -0.711 -0.877 -3.924 1.00 0.00 C ATOM 55 CG2 ILE A 4 -0.459 -3.321 -3.488 1.00 0.00 C ATOM 56 CD1 ILE A 4 -0.508 0.541 -3.385 1.00 0.00 C ATOM 0 H ILE A 4 -0.382 -2.783 -0.592 1.00 0.00 H new ATOM 0 HA ILE A 4 -2.161 -0.874 -1.766 1.00 0.00 H new ATOM 0 HB ILE A 4 0.281 -1.750 -2.230 1.00 0.00 H new ATOM 0 HG12 ILE A 4 0.032 -1.077 -4.696 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -1.690 -0.944 -4.399 1.00 0.00 H new ATOM 0 HG21 ILE A 4 0.387 -3.307 -4.175 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -0.290 -4.076 -2.720 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -1.369 -3.560 -4.038 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -0.593 1.257 -4.203 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -1.267 0.757 -2.633 1.00 0.00 H new ATOM 0 HD13 ILE A 4 0.481 0.621 -2.935 1.00 0.00 H new ATOM 68 N THR A 5 -3.798 -2.207 -3.208 1.00 0.00 N ATOM 69 CA THR A 5 -4.660 -3.018 -4.054 1.00 0.00 C ATOM 70 C THR A 5 -4.305 -2.771 -5.517 1.00 0.00 C ATOM 71 O THR A 5 -3.430 -3.430 -6.071 1.00 0.00 O ATOM 72 CB THR A 5 -6.141 -2.718 -3.781 1.00 0.00 C ATOM 73 OG1 THR A 5 -6.377 -1.326 -3.773 1.00 0.00 O ATOM 74 CG2 THR A 5 -6.614 -3.323 -2.467 1.00 0.00 C ATOM 0 H THR A 5 -3.888 -1.202 -3.359 1.00 0.00 H new ATOM 0 HA THR A 5 -4.500 -4.071 -3.824 1.00 0.00 H new ATOM 0 HB THR A 5 -6.710 -3.178 -4.589 1.00 0.00 H new ATOM 0 HG1 THR A 5 -5.939 -0.924 -2.993 1.00 0.00 H new ATOM 0 HG21 THR A 5 -7.667 -3.085 -2.315 1.00 0.00 H new ATOM 0 HG22 THR A 5 -6.487 -4.405 -2.498 1.00 0.00 H new ATOM 0 HG23 THR A 5 -6.027 -2.912 -1.645 1.00 0.00 H new ATOM 82 N GLU A 6 -5.038 -1.847 -6.134 1.00 0.00 N ATOM 83 CA GLU A 6 -5.363 -1.897 -7.548 1.00 0.00 C ATOM 84 C GLU A 6 -5.552 -0.480 -8.114 1.00 0.00 C ATOM 85 O GLU A 6 -4.793 -0.108 -9.004 1.00 0.00 O ATOM 86 CB GLU A 6 -6.520 -2.879 -7.746 1.00 0.00 C ATOM 87 CG GLU A 6 -7.051 -3.011 -9.180 1.00 0.00 C ATOM 88 CD GLU A 6 -6.655 -4.354 -9.793 1.00 0.00 C ATOM 89 OE1 GLU A 6 -5.434 -4.558 -9.957 1.00 0.00 O ATOM 90 OE2 GLU A 6 -7.563 -5.179 -10.040 1.00 0.00 O ATOM 0 H GLU A 6 -5.426 -1.034 -5.655 1.00 0.00 H new ATOM 0 HA GLU A 6 -4.541 -2.291 -8.146 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -6.197 -3.863 -7.407 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -7.344 -2.574 -7.101 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -8.137 -2.914 -9.179 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -6.659 -2.199 -9.792 1.00 0.00 H new ATOM 97 N PRO A 7 -6.486 0.357 -7.614 1.00 0.00 N ATOM 98 CA PRO A 7 -6.657 1.716 -8.124 1.00 0.00 C ATOM 99 C PRO A 7 -5.377 2.566 -8.230 1.00 0.00 C ATOM 100 O PRO A 7 -5.327 3.471 -9.058 1.00 0.00 O ATOM 101 CB PRO A 7 -7.705 2.395 -7.239 1.00 0.00 C ATOM 102 CG PRO A 7 -8.375 1.278 -6.437 1.00 0.00 C ATOM 103 CD PRO A 7 -7.618 -0.009 -6.770 1.00 0.00 C ATOM 0 HA PRO A 7 -6.976 1.636 -9.163 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -7.241 3.125 -6.576 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -8.436 2.932 -7.843 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -8.332 1.488 -5.368 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -9.428 1.188 -6.702 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -7.275 -0.499 -5.859 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -8.269 -0.715 -7.286 1.00 0.00 H new ATOM 111 N CYS A 8 -4.354 2.300 -7.407 1.00 0.00 N ATOM 112 CA CYS A 8 -3.062 2.979 -7.492 1.00 0.00 C ATOM 113 C CYS A 8 -2.399 2.780 -8.868 1.00 0.00 C ATOM 114 O CYS A 8 -1.670 3.660 -9.332 1.00 0.00 O ATOM 115 CB CYS A 8 -2.162 2.467 -6.391 1.00 0.00 C ATOM 116 SG CYS A 8 -0.462 3.120 -6.386 1.00 0.00 S ATOM 0 H CYS A 8 -4.403 1.605 -6.662 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.225 4.050 -7.369 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.624 2.702 -5.432 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.113 1.381 -6.464 1.00 0.00 H new ATOM 121 N ILE A 9 -2.627 1.622 -9.509 1.00 0.00 N ATOM 122 CA ILE A 9 -1.895 1.185 -10.691 1.00 0.00 C ATOM 123 C ILE A 9 -1.756 2.305 -11.715 1.00 0.00 C ATOM 124 O ILE A 9 -2.743 2.925 -12.110 1.00 0.00 O ATOM 125 CB ILE A 9 -2.471 -0.110 -11.271 1.00 0.00 C ATOM 126 CG1 ILE A 9 -2.162 -1.243 -10.284 1.00 0.00 C ATOM 127 CG2 ILE A 9 -1.842 -0.455 -12.633 1.00 0.00 C ATOM 128 CD1 ILE A 9 -2.905 -2.530 -10.615 1.00 0.00 C ATOM 0 H ILE A 9 -3.340 0.957 -9.208 1.00 0.00 H new ATOM 0 HA ILE A 9 -0.879 0.941 -10.382 1.00 0.00 H new ATOM 0 HB ILE A 9 -3.543 0.017 -11.420 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -1.089 -1.437 -10.284 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -2.428 -0.924 -9.276 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -2.277 -1.380 -13.011 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -2.037 0.352 -13.339 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -0.766 -0.582 -12.515 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -2.648 -3.297 -9.884 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -3.979 -2.347 -10.587 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -2.620 -2.869 -11.611 1.00 0.00 H new ATOM 140 N GLY A 10 -0.513 2.575 -12.112 1.00 0.00 N ATOM 141 CA GLY A 10 -0.150 3.690 -12.956 1.00 0.00 C ATOM 142 C GLY A 10 0.689 4.687 -12.165 1.00 0.00 C ATOM 143 O GLY A 10 1.740 5.112 -12.650 1.00 0.00 O ATOM 0 H GLY A 10 0.286 2.001 -11.842 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.410 3.335 -13.821 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.048 4.177 -13.336 1.00 0.00 H new ATOM 147 N THR A 11 0.240 5.048 -10.962 1.00 0.00 N ATOM 148 CA THR A 11 0.852 6.088 -10.142 1.00 0.00 C ATOM 149 C THR A 11 2.284 5.693 -9.752 1.00 0.00 C ATOM 150 O THR A 11 2.515 4.567 -9.316 1.00 0.00 O ATOM 151 CB THR A 11 -0.032 6.338 -8.909 1.00 0.00 C ATOM 152 OG1 THR A 11 -1.392 6.375 -9.298 1.00 0.00 O ATOM 153 CG2 THR A 11 0.295 7.667 -8.227 1.00 0.00 C ATOM 0 H THR A 11 -0.574 4.616 -10.525 1.00 0.00 H new ATOM 0 HA THR A 11 0.923 7.016 -10.709 1.00 0.00 H new ATOM 0 HB THR A 11 0.159 5.525 -8.209 1.00 0.00 H new ATOM 0 HG1 THR A 11 -1.755 5.465 -9.305 1.00 0.00 H new ATOM 0 HG21 THR A 11 -0.354 7.801 -7.362 1.00 0.00 H new ATOM 0 HG22 THR A 11 1.336 7.663 -7.903 1.00 0.00 H new ATOM 0 HG23 THR A 11 0.137 8.485 -8.930 1.00 0.00 H new ATOM 161 N LYS A 12 3.248 6.600 -9.939 1.00 0.00 N ATOM 162 CA LYS A 12 4.669 6.410 -9.625 1.00 0.00 C ATOM 163 C LYS A 12 5.186 7.651 -8.896 1.00 0.00 C ATOM 164 O LYS A 12 6.356 8.008 -9.014 1.00 0.00 O ATOM 165 CB LYS A 12 5.459 6.244 -10.931 1.00 0.00 C ATOM 166 CG LYS A 12 5.100 4.962 -11.684 1.00 0.00 C ATOM 167 CD LYS A 12 5.214 5.216 -13.193 1.00 0.00 C ATOM 168 CE LYS A 12 4.847 3.980 -14.022 1.00 0.00 C ATOM 169 NZ LYS A 12 3.578 3.385 -13.570 1.00 0.00 N ATOM 0 H LYS A 12 3.053 7.522 -10.328 1.00 0.00 H new ATOM 0 HA LYS A 12 4.792 5.525 -9.000 1.00 0.00 H new ATOM 0 HB2 LYS A 12 5.271 7.103 -11.575 1.00 0.00 H new ATOM 0 HB3 LYS A 12 6.526 6.241 -10.707 1.00 0.00 H new ATOM 0 HG2 LYS A 12 5.767 4.153 -11.388 1.00 0.00 H new ATOM 0 HG3 LYS A 12 4.087 4.649 -11.431 1.00 0.00 H new ATOM 0 HD2 LYS A 12 4.561 6.043 -13.470 1.00 0.00 H new ATOM 0 HD3 LYS A 12 6.233 5.521 -13.432 1.00 0.00 H new ATOM 0 HE2 LYS A 12 4.767 4.256 -15.073 1.00 0.00 H new ATOM 0 HE3 LYS A 12 5.644 3.240 -13.947 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 3.281 2.649 -14.242 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 3.708 2.963 -12.629 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 2.847 4.123 -13.520 1.00 0.00 H new ATOM 183 N ASP A 13 4.285 8.357 -8.222 1.00 0.00 N ATOM 184 CA ASP A 13 4.452 9.768 -7.956 1.00 0.00 C ATOM 185 C ASP A 13 4.832 9.926 -6.489 1.00 0.00 C ATOM 186 O ASP A 13 5.926 9.527 -6.081 1.00 0.00 O ATOM 187 CB ASP A 13 3.160 10.495 -8.379 1.00 0.00 C ATOM 188 CG ASP A 13 2.878 10.318 -9.870 1.00 0.00 C ATOM 189 OD1 ASP A 13 2.498 9.184 -10.245 1.00 0.00 O ATOM 190 OD2 ASP A 13 3.060 11.310 -10.606 1.00 0.00 O ATOM 0 H ASP A 13 3.422 7.962 -7.848 1.00 0.00 H new ATOM 0 HA ASP A 13 5.256 10.226 -8.532 1.00 0.00 H new ATOM 0 HB2 ASP A 13 2.320 10.111 -7.801 1.00 0.00 H new ATOM 0 HB3 ASP A 13 3.247 11.557 -8.148 1.00 0.00 H new ATOM 195 N ALA A 14 3.919 10.491 -5.702 1.00 0.00 N ATOM 196 CA ALA A 14 4.081 10.825 -4.302 1.00 0.00 C ATOM 197 C ALA A 14 2.669 10.983 -3.733 1.00 0.00 C ATOM 198 O ALA A 14 1.735 11.135 -4.521 1.00 0.00 O ATOM 199 CB ALA A 14 4.875 12.130 -4.207 1.00 0.00 C ATOM 0 H ALA A 14 2.994 10.740 -6.052 1.00 0.00 H new ATOM 0 HA ALA A 14 4.623 10.063 -3.742 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.008 12.399 -3.159 1.00 0.00 H new ATOM 0 HB2 ALA A 14 5.851 11.997 -4.674 1.00 0.00 H new ATOM 0 HB3 ALA A 14 4.332 12.924 -4.720 1.00 0.00 H new ATOM 205 N SER A 15 2.533 10.942 -2.406 1.00 0.00 N ATOM 206 CA SER A 15 1.345 11.139 -1.573 1.00 0.00 C ATOM 207 C SER A 15 1.446 10.231 -0.346 1.00 0.00 C ATOM 208 O SER A 15 1.359 10.711 0.782 1.00 0.00 O ATOM 209 CB SER A 15 0.006 10.928 -2.298 1.00 0.00 C ATOM 210 OG SER A 15 -0.305 12.044 -3.110 1.00 0.00 O ATOM 0 H SER A 15 3.347 10.747 -1.823 1.00 0.00 H new ATOM 0 HA SER A 15 1.337 12.190 -1.283 1.00 0.00 H new ATOM 0 HB2 SER A 15 0.057 10.029 -2.912 1.00 0.00 H new ATOM 0 HB3 SER A 15 -0.788 10.771 -1.568 1.00 0.00 H new ATOM 0 HG SER A 15 0.316 12.081 -3.867 1.00 0.00 H new ATOM 216 N CYS A 16 1.603 8.921 -0.555 1.00 0.00 N ATOM 217 CA CYS A 16 1.692 7.954 0.532 1.00 0.00 C ATOM 218 C CYS A 16 3.108 7.910 1.122 1.00 0.00 C ATOM 219 O CYS A 16 3.282 7.988 2.338 1.00 0.00 O ATOM 220 CB CYS A 16 1.201 6.594 0.092 1.00 0.00 C ATOM 221 SG CYS A 16 1.933 5.853 -1.397 1.00 0.00 S ATOM 0 H CYS A 16 1.672 8.505 -1.484 1.00 0.00 H new ATOM 0 HA CYS A 16 1.031 8.280 1.335 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.357 5.901 0.919 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.125 6.665 -0.067 1.00 0.00 H new ATOM 226 N VAL A 17 4.129 7.784 0.275 1.00 0.00 N ATOM 227 CA VAL A 17 5.508 7.604 0.722 1.00 0.00 C ATOM 228 C VAL A 17 5.937 8.642 1.772 1.00 0.00 C ATOM 229 O VAL A 17 6.544 8.281 2.779 1.00 0.00 O ATOM 230 CB VAL A 17 6.461 7.511 -0.484 1.00 0.00 C ATOM 231 CG1 VAL A 17 6.410 8.741 -1.398 1.00 0.00 C ATOM 232 CG2 VAL A 17 7.906 7.272 -0.028 1.00 0.00 C ATOM 0 H VAL A 17 4.023 7.804 -0.739 1.00 0.00 H new ATOM 0 HA VAL A 17 5.568 6.651 1.247 1.00 0.00 H new ATOM 0 HB VAL A 17 6.112 6.659 -1.068 1.00 0.00 H new ATOM 0 HG11 VAL A 17 7.106 8.608 -2.226 1.00 0.00 H new ATOM 0 HG12 VAL A 17 5.400 8.862 -1.789 1.00 0.00 H new ATOM 0 HG13 VAL A 17 6.688 9.628 -0.830 1.00 0.00 H new ATOM 0 HG21 VAL A 17 8.557 7.210 -0.900 1.00 0.00 H new ATOM 0 HG22 VAL A 17 8.228 8.097 0.608 1.00 0.00 H new ATOM 0 HG23 VAL A 17 7.961 6.339 0.532 1.00 0.00 H new ATOM 242 N GLU A 18 5.617 9.921 1.568 1.00 0.00 N ATOM 243 CA GLU A 18 6.058 10.991 2.451 1.00 0.00 C ATOM 244 C GLU A 18 5.549 10.830 3.886 1.00 0.00 C ATOM 245 O GLU A 18 6.199 11.297 4.819 1.00 0.00 O ATOM 246 CB GLU A 18 5.605 12.362 1.923 1.00 0.00 C ATOM 247 CG GLU A 18 5.955 12.619 0.456 1.00 0.00 C ATOM 248 CD GLU A 18 4.801 12.259 -0.467 1.00 0.00 C ATOM 249 OE1 GLU A 18 4.562 11.044 -0.644 1.00 0.00 O ATOM 250 OE2 GLU A 18 4.160 13.198 -0.980 1.00 0.00 O ATOM 0 H GLU A 18 5.045 10.239 0.786 1.00 0.00 H new ATOM 0 HA GLU A 18 7.146 10.931 2.466 1.00 0.00 H new ATOM 0 HB2 GLU A 18 4.525 12.447 2.047 1.00 0.00 H new ATOM 0 HB3 GLU A 18 6.059 13.142 2.535 1.00 0.00 H new ATOM 0 HG2 GLU A 18 6.215 13.669 0.322 1.00 0.00 H new ATOM 0 HG3 GLU A 18 6.835 12.036 0.184 1.00 0.00 H new ATOM 257 N VAL A 19 4.345 10.275 4.065 1.00 0.00 N ATOM 258 CA VAL A 19 3.592 10.480 5.299 1.00 0.00 C ATOM 259 C VAL A 19 3.860 9.401 6.345 1.00 0.00 C ATOM 260 O VAL A 19 3.465 9.561 7.500 1.00 0.00 O ATOM 261 CB VAL A 19 2.087 10.647 5.009 1.00 0.00 C ATOM 262 CG1 VAL A 19 1.879 11.676 3.889 1.00 0.00 C ATOM 263 CG2 VAL A 19 1.344 9.347 4.662 1.00 0.00 C ATOM 0 H VAL A 19 3.878 9.686 3.375 1.00 0.00 H new ATOM 0 HA VAL A 19 3.951 11.411 5.738 1.00 0.00 H new ATOM 0 HB VAL A 19 1.651 10.994 5.946 1.00 0.00 H new ATOM 0 HG11 VAL A 19 0.813 11.788 3.691 1.00 0.00 H new ATOM 0 HG12 VAL A 19 2.294 12.636 4.196 1.00 0.00 H new ATOM 0 HG13 VAL A 19 2.383 11.336 2.984 1.00 0.00 H new ATOM 0 HG21 VAL A 19 0.293 9.567 4.475 1.00 0.00 H new ATOM 0 HG22 VAL A 19 1.786 8.902 3.770 1.00 0.00 H new ATOM 0 HG23 VAL A 19 1.425 8.648 5.494 1.00 0.00 H new ATOM 273 N CYS A 20 4.458 8.277 5.947 1.00 0.00 N ATOM 274 CA CYS A 20 4.473 7.088 6.780 1.00 0.00 C ATOM 275 C CYS A 20 5.333 7.282 8.042 1.00 0.00 C ATOM 276 O CYS A 20 6.525 7.548 7.923 1.00 0.00 O ATOM 277 CB CYS A 20 4.903 5.908 5.952 1.00 0.00 C ATOM 278 SG CYS A 20 4.997 4.332 6.828 1.00 0.00 S ATOM 0 H CYS A 20 4.936 8.172 5.052 1.00 0.00 H new ATOM 0 HA CYS A 20 3.465 6.894 7.148 1.00 0.00 H new ATOM 0 HB2 CYS A 20 4.208 5.799 5.119 1.00 0.00 H new ATOM 0 HB3 CYS A 20 5.882 6.124 5.525 1.00 0.00 H new ATOM 283 N PRO A 21 4.767 7.135 9.259 1.00 0.00 N ATOM 284 CA PRO A 21 5.502 7.286 10.513 1.00 0.00 C ATOM 285 C PRO A 21 6.667 6.311 10.707 1.00 0.00 C ATOM 286 O PRO A 21 7.406 6.459 11.678 1.00 0.00 O ATOM 287 CB PRO A 21 4.483 7.053 11.635 1.00 0.00 C ATOM 288 CG PRO A 21 3.131 7.331 10.989 1.00 0.00 C ATOM 289 CD PRO A 21 3.351 6.932 9.533 1.00 0.00 C ATOM 0 HA PRO A 21 5.954 8.278 10.513 1.00 0.00 H new ATOM 0 HB2 PRO A 21 4.538 6.033 12.016 1.00 0.00 H new ATOM 0 HB3 PRO A 21 4.664 7.718 12.479 1.00 0.00 H new ATOM 0 HG2 PRO A 21 2.336 6.746 11.451 1.00 0.00 H new ATOM 0 HG3 PRO A 21 2.849 8.380 11.081 1.00 0.00 H new ATOM 0 HD2 PRO A 21 3.069 5.892 9.369 1.00 0.00 H new ATOM 0 HD3 PRO A 21 2.736 7.538 8.867 1.00 0.00 H new ATOM 297 N VAL A 22 6.783 5.275 9.869 1.00 0.00 N ATOM 298 CA VAL A 22 7.822 4.262 9.985 1.00 0.00 C ATOM 299 C VAL A 22 8.486 4.091 8.618 1.00 0.00 C ATOM 300 O VAL A 22 8.591 2.982 8.101 1.00 0.00 O ATOM 301 CB VAL A 22 7.220 2.991 10.617 1.00 0.00 C ATOM 302 CG1 VAL A 22 6.162 2.290 9.739 1.00 0.00 C ATOM 303 CG2 VAL A 22 8.311 2.026 11.100 1.00 0.00 C ATOM 0 H VAL A 22 6.149 5.120 9.085 1.00 0.00 H new ATOM 0 HA VAL A 22 8.626 4.550 10.662 1.00 0.00 H new ATOM 0 HB VAL A 22 6.671 3.333 11.494 1.00 0.00 H new ATOM 0 HG11 VAL A 22 5.789 1.406 10.255 1.00 0.00 H new ATOM 0 HG12 VAL A 22 5.336 2.975 9.548 1.00 0.00 H new ATOM 0 HG13 VAL A 22 6.613 1.994 8.792 1.00 0.00 H new ATOM 0 HG21 VAL A 22 7.847 1.143 11.539 1.00 0.00 H new ATOM 0 HG22 VAL A 22 8.933 1.728 10.256 1.00 0.00 H new ATOM 0 HG23 VAL A 22 8.929 2.521 11.849 1.00 0.00 H new ATOM 313 N ASP A 23 8.914 5.234 8.070 1.00 0.00 N ATOM 314 CA ASP A 23 9.614 5.479 6.819 1.00 0.00 C ATOM 315 C ASP A 23 9.986 4.211 6.046 1.00 0.00 C ATOM 316 O ASP A 23 11.121 3.741 6.135 1.00 0.00 O ATOM 317 CB ASP A 23 10.864 6.329 7.110 1.00 0.00 C ATOM 318 CG ASP A 23 10.561 7.652 7.805 1.00 0.00 C ATOM 319 OD1 ASP A 23 9.870 7.597 8.847 1.00 0.00 O ATOM 320 OD2 ASP A 23 11.053 8.685 7.302 1.00 0.00 O ATOM 0 H ASP A 23 8.754 6.114 8.561 1.00 0.00 H new ATOM 0 HA ASP A 23 8.925 6.013 6.165 1.00 0.00 H new ATOM 0 HB2 ASP A 23 11.548 5.751 7.732 1.00 0.00 H new ATOM 0 HB3 ASP A 23 11.380 6.532 6.172 1.00 0.00 H new ATOM 325 N CYS A 24 9.062 3.700 5.227 1.00 0.00 N ATOM 326 CA CYS A 24 9.431 2.814 4.131 1.00 0.00 C ATOM 327 C CYS A 24 8.551 3.115 2.918 1.00 0.00 C ATOM 328 O CYS A 24 8.537 4.278 2.524 1.00 0.00 O ATOM 329 CB CYS A 24 9.530 1.346 4.559 1.00 0.00 C ATOM 330 SG CYS A 24 10.735 0.617 3.420 1.00 0.00 S ATOM 0 H CYS A 24 8.062 3.886 5.305 1.00 0.00 H new ATOM 0 HA CYS A 24 10.453 3.019 3.813 1.00 0.00 H new ATOM 0 HB2 CYS A 24 9.859 1.256 5.594 1.00 0.00 H new ATOM 0 HB3 CYS A 24 8.564 0.846 4.487 1.00 0.00 H new ATOM 0 HG CYS A 24 10.423 -0.625 3.195 1.00 0.00 H new ATOM 336 N ILE A 25 7.802 2.151 2.358 1.00 0.00 N ATOM 337 CA ILE A 25 7.033 2.306 1.120 1.00 0.00 C ATOM 338 C ILE A 25 8.016 2.249 -0.048 1.00 0.00 C ATOM 339 O ILE A 25 9.081 2.862 -0.017 1.00 0.00 O ATOM 340 CB ILE A 25 6.082 3.535 1.062 1.00 0.00 C ATOM 341 CG1 ILE A 25 4.895 3.437 2.036 1.00 0.00 C ATOM 342 CG2 ILE A 25 5.470 3.710 -0.338 1.00 0.00 C ATOM 343 CD1 ILE A 25 5.283 3.487 3.511 1.00 0.00 C ATOM 0 H ILE A 25 7.715 1.221 2.767 1.00 0.00 H new ATOM 0 HA ILE A 25 6.323 1.481 1.065 1.00 0.00 H new ATOM 0 HB ILE A 25 6.717 4.378 1.335 1.00 0.00 H new ATOM 0 HG12 ILE A 25 4.202 4.252 1.828 1.00 0.00 H new ATOM 0 HG13 ILE A 25 4.360 2.507 1.845 1.00 0.00 H new ATOM 0 HG21 ILE A 25 4.811 4.578 -0.341 1.00 0.00 H new ATOM 0 HG22 ILE A 25 6.266 3.856 -1.068 1.00 0.00 H new ATOM 0 HG23 ILE A 25 4.898 2.820 -0.599 1.00 0.00 H new ATOM 0 HD11 ILE A 25 4.386 3.412 4.126 1.00 0.00 H new ATOM 0 HD12 ILE A 25 5.951 2.656 3.740 1.00 0.00 H new ATOM 0 HD13 ILE A 25 5.790 4.429 3.722 1.00 0.00 H new ATOM 355 N HIS A 26 7.671 1.465 -1.068 1.00 0.00 N ATOM 356 CA HIS A 26 8.599 1.107 -2.122 1.00 0.00 C ATOM 357 C HIS A 26 7.907 1.031 -3.468 1.00 0.00 C ATOM 358 O HIS A 26 6.700 1.221 -3.581 1.00 0.00 O ATOM 359 CB HIS A 26 9.231 -0.231 -1.766 1.00 0.00 C ATOM 360 CG HIS A 26 10.603 -0.093 -1.182 1.00 0.00 C ATOM 361 ND1 HIS A 26 11.717 0.365 -1.847 1.00 0.00 N ATOM 362 CD2 HIS A 26 10.978 -0.460 0.077 1.00 0.00 C ATOM 363 CE1 HIS A 26 12.751 0.271 -0.996 1.00 0.00 C ATOM 364 NE2 HIS A 26 12.357 -0.239 0.186 1.00 0.00 N ATOM 0 H HIS A 26 6.740 1.064 -1.181 1.00 0.00 H new ATOM 0 HA HIS A 26 9.367 1.876 -2.204 1.00 0.00 H new ATOM 0 HB2 HIS A 26 8.590 -0.752 -1.055 1.00 0.00 H new ATOM 0 HB3 HIS A 26 9.284 -0.851 -2.661 1.00 0.00 H new ATOM 0 HD1 HIS A 26 11.751 0.711 -2.806 1.00 0.00 H new ATOM 0 HD2 HIS A 26 10.330 -0.850 0.849 1.00 0.00 H new ATOM 0 HE1 HIS A 26 13.764 0.565 -1.229 1.00 0.00 H new ATOM 372 N GLU A 27 8.695 0.729 -4.491 1.00 0.00 N ATOM 373 CA GLU A 27 8.281 0.651 -5.862 1.00 0.00 C ATOM 374 C GLU A 27 8.056 -0.811 -6.245 1.00 0.00 C ATOM 375 O GLU A 27 8.773 -1.704 -5.795 1.00 0.00 O ATOM 376 CB GLU A 27 9.339 1.316 -6.756 1.00 0.00 C ATOM 377 CG GLU A 27 10.155 2.443 -6.098 1.00 0.00 C ATOM 378 CD GLU A 27 11.417 1.961 -5.372 1.00 0.00 C ATOM 379 OE1 GLU A 27 11.274 1.245 -4.354 1.00 0.00 O ATOM 380 OE2 GLU A 27 12.515 2.315 -5.850 1.00 0.00 O ATOM 0 H GLU A 27 9.687 0.524 -4.368 1.00 0.00 H new ATOM 0 HA GLU A 27 7.340 1.183 -6.002 1.00 0.00 H new ATOM 0 HB2 GLU A 27 10.030 0.548 -7.104 1.00 0.00 H new ATOM 0 HB3 GLU A 27 8.841 1.720 -7.638 1.00 0.00 H new ATOM 0 HG2 GLU A 27 10.442 3.164 -6.864 1.00 0.00 H new ATOM 0 HG3 GLU A 27 9.519 2.970 -5.387 1.00 0.00 H new ATOM 387 N GLY A 28 7.058 -1.043 -7.090 1.00 0.00 N ATOM 388 CA GLY A 28 6.865 -2.283 -7.817 1.00 0.00 C ATOM 389 C GLY A 28 7.171 -2.052 -9.294 1.00 0.00 C ATOM 390 O GLY A 28 7.802 -1.063 -9.664 1.00 0.00 O ATOM 0 H GLY A 28 6.340 -0.347 -7.291 1.00 0.00 H new ATOM 0 HA2 GLY A 28 7.517 -3.059 -7.415 1.00 0.00 H new ATOM 0 HA3 GLY A 28 5.840 -2.633 -7.696 1.00 0.00 H new ATOM 394 N GLU A 29 6.715 -2.978 -10.134 1.00 0.00 N ATOM 395 CA GLU A 29 6.923 -2.992 -11.564 1.00 0.00 C ATOM 396 C GLU A 29 6.390 -1.709 -12.204 1.00 0.00 C ATOM 397 O GLU A 29 7.144 -0.935 -12.789 1.00 0.00 O ATOM 398 CB GLU A 29 6.221 -4.242 -12.118 1.00 0.00 C ATOM 399 CG GLU A 29 6.834 -5.555 -11.595 1.00 0.00 C ATOM 400 CD GLU A 29 6.191 -6.112 -10.329 1.00 0.00 C ATOM 401 OE1 GLU A 29 5.604 -5.336 -9.542 1.00 0.00 O ATOM 402 OE2 GLU A 29 6.266 -7.341 -10.125 1.00 0.00 O ATOM 0 H GLU A 29 6.165 -3.774 -9.812 1.00 0.00 H new ATOM 0 HA GLU A 29 7.986 -3.031 -11.800 1.00 0.00 H new ATOM 0 HB2 GLU A 29 5.165 -4.208 -11.850 1.00 0.00 H new ATOM 0 HB3 GLU A 29 6.275 -4.230 -13.207 1.00 0.00 H new ATOM 0 HG2 GLU A 29 6.765 -6.308 -12.380 1.00 0.00 H new ATOM 0 HG3 GLU A 29 7.894 -5.391 -11.403 1.00 0.00 H new ATOM 409 N ASP A 30 5.075 -1.507 -12.101 1.00 0.00 N ATOM 410 CA ASP A 30 4.404 -0.312 -12.591 1.00 0.00 C ATOM 411 C ASP A 30 4.220 0.702 -11.461 1.00 0.00 C ATOM 412 O ASP A 30 4.569 1.873 -11.603 1.00 0.00 O ATOM 413 CB ASP A 30 3.040 -0.678 -13.190 1.00 0.00 C ATOM 414 CG ASP A 30 2.286 0.603 -13.491 1.00 0.00 C ATOM 415 OD1 ASP A 30 2.562 1.202 -14.553 1.00 0.00 O ATOM 416 OD2 ASP A 30 1.574 1.072 -12.581 1.00 0.00 O ATOM 0 H ASP A 30 4.442 -2.180 -11.669 1.00 0.00 H new ATOM 0 HA ASP A 30 5.025 0.137 -13.366 1.00 0.00 H new ATOM 0 HB2 ASP A 30 3.171 -1.263 -14.100 1.00 0.00 H new ATOM 0 HB3 ASP A 30 2.474 -1.296 -12.493 1.00 0.00 H new ATOM 421 N GLN A 31 3.574 0.252 -10.390 1.00 0.00 N ATOM 422 CA GLN A 31 3.038 1.089 -9.327 1.00 0.00 C ATOM 423 C GLN A 31 3.936 1.010 -8.095 1.00 0.00 C ATOM 424 O GLN A 31 4.974 0.353 -8.138 1.00 0.00 O ATOM 425 CB GLN A 31 1.600 0.635 -9.038 1.00 0.00 C ATOM 426 CG GLN A 31 1.548 -0.839 -8.614 1.00 0.00 C ATOM 427 CD GLN A 31 0.247 -1.336 -7.985 1.00 0.00 C ATOM 428 OE1 GLN A 31 -0.085 -2.508 -8.129 1.00 0.00 O ATOM 429 NE2 GLN A 31 -0.495 -0.501 -7.268 1.00 0.00 N ATOM 0 H GLN A 31 3.404 -0.742 -10.235 1.00 0.00 H new ATOM 0 HA GLN A 31 3.015 2.136 -9.628 1.00 0.00 H new ATOM 0 HB2 GLN A 31 1.173 1.256 -8.251 1.00 0.00 H new ATOM 0 HB3 GLN A 31 0.986 0.780 -9.927 1.00 0.00 H new ATOM 0 HG2 GLN A 31 1.755 -1.451 -9.492 1.00 0.00 H new ATOM 0 HG3 GLN A 31 2.356 -1.016 -7.904 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -0.206 0.471 -7.157 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -1.354 -0.831 -6.828 1.00 0.00 H new ATOM 438 N TYR A 32 3.525 1.622 -6.983 1.00 0.00 N ATOM 439 CA TYR A 32 4.210 1.475 -5.705 1.00 0.00 C ATOM 440 C TYR A 32 3.530 0.426 -4.825 1.00 0.00 C ATOM 441 O TYR A 32 2.343 0.162 -4.992 1.00 0.00 O ATOM 442 CB TYR A 32 4.202 2.799 -4.945 1.00 0.00 C ATOM 443 CG TYR A 32 5.027 3.968 -5.457 1.00 0.00 C ATOM 444 CD1 TYR A 32 5.994 3.829 -6.474 1.00 0.00 C ATOM 445 CD2 TYR A 32 4.895 5.203 -4.795 1.00 0.00 C ATOM 446 CE1 TYR A 32 6.836 4.910 -6.797 1.00 0.00 C ATOM 447 CE2 TYR A 32 5.710 6.291 -5.144 1.00 0.00 C ATOM 448 CZ TYR A 32 6.687 6.144 -6.139 1.00 0.00 C ATOM 449 OH TYR A 32 7.471 7.204 -6.479 1.00 0.00 O ATOM 0 H TYR A 32 2.708 2.232 -6.947 1.00 0.00 H new ATOM 0 HA TYR A 32 5.231 1.162 -5.923 1.00 0.00 H new ATOM 0 HB2 TYR A 32 3.166 3.133 -4.885 1.00 0.00 H new ATOM 0 HB3 TYR A 32 4.529 2.591 -3.926 1.00 0.00 H new ATOM 0 HD1 TYR A 32 6.089 2.893 -7.005 1.00 0.00 H new ATOM 0 HD2 TYR A 32 4.160 5.314 -4.012 1.00 0.00 H new ATOM 0 HE1 TYR A 32 7.599 4.791 -7.552 1.00 0.00 H new ATOM 0 HE2 TYR A 32 5.585 7.241 -4.646 1.00 0.00 H new ATOM 0 HH TYR A 32 6.973 8.037 -6.341 1.00 0.00 H new ATOM 459 N TYR A 33 4.291 -0.127 -3.870 1.00 0.00 N ATOM 460 CA TYR A 33 3.864 -1.062 -2.829 1.00 0.00 C ATOM 461 C TYR A 33 4.243 -0.539 -1.445 1.00 0.00 C ATOM 462 O TYR A 33 4.996 0.424 -1.309 1.00 0.00 O ATOM 463 CB TYR A 33 4.574 -2.407 -3.019 1.00 0.00 C ATOM 464 CG TYR A 33 4.310 -3.126 -4.321 1.00 0.00 C ATOM 465 CD1 TYR A 33 3.165 -2.844 -5.083 1.00 0.00 C ATOM 466 CD2 TYR A 33 5.190 -4.132 -4.747 1.00 0.00 C ATOM 467 CE1 TYR A 33 2.998 -3.422 -6.342 1.00 0.00 C ATOM 468 CE2 TYR A 33 4.972 -4.779 -5.973 1.00 0.00 C ATOM 469 CZ TYR A 33 3.892 -4.402 -6.787 1.00 0.00 C ATOM 470 OH TYR A 33 3.637 -5.077 -7.941 1.00 0.00 O ATOM 0 H TYR A 33 5.287 0.084 -3.803 1.00 0.00 H new ATOM 0 HA TYR A 33 2.782 -1.174 -2.905 1.00 0.00 H new ATOM 0 HB2 TYR A 33 5.648 -2.242 -2.931 1.00 0.00 H new ATOM 0 HB3 TYR A 33 4.284 -3.065 -2.200 1.00 0.00 H new ATOM 0 HD1 TYR A 33 2.410 -2.177 -4.693 1.00 0.00 H new ATOM 0 HD2 TYR A 33 6.034 -4.408 -4.132 1.00 0.00 H new ATOM 0 HE1 TYR A 33 2.178 -3.113 -6.973 1.00 0.00 H new ATOM 0 HE2 TYR A 33 5.636 -5.569 -6.291 1.00 0.00 H new ATOM 0 HH TYR A 33 4.282 -4.807 -8.627 1.00 0.00 H new ATOM 480 N ILE A 34 3.758 -1.236 -0.416 1.00 0.00 N ATOM 481 CA ILE A 34 4.025 -0.946 0.985 1.00 0.00 C ATOM 482 C ILE A 34 4.546 -2.215 1.637 1.00 0.00 C ATOM 483 O ILE A 34 3.919 -3.262 1.511 1.00 0.00 O ATOM 484 CB ILE A 34 2.741 -0.502 1.714 1.00 0.00 C ATOM 485 CG1 ILE A 34 2.167 0.781 1.088 1.00 0.00 C ATOM 486 CG2 ILE A 34 3.002 -0.284 3.220 1.00 0.00 C ATOM 487 CD1 ILE A 34 1.037 0.475 0.105 1.00 0.00 C ATOM 0 H ILE A 34 3.149 -2.044 -0.544 1.00 0.00 H new ATOM 0 HA ILE A 34 4.754 -0.138 1.051 1.00 0.00 H new ATOM 0 HB ILE A 34 2.009 -1.302 1.602 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.796 1.436 1.876 1.00 0.00 H new ATOM 0 HG13 ILE A 34 2.961 1.321 0.573 1.00 0.00 H new ATOM 0 HG21 ILE A 34 2.079 0.029 3.708 1.00 0.00 H new ATOM 0 HG22 ILE A 34 3.352 -1.215 3.667 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.760 0.488 3.350 1.00 0.00 H new ATOM 0 HD11 ILE A 34 0.658 1.407 -0.315 1.00 0.00 H new ATOM 0 HD12 ILE A 34 1.415 -0.158 -0.698 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.231 -0.042 0.626 1.00 0.00 H new ATOM 499 N ASP A 35 5.652 -2.096 2.364 1.00 0.00 N ATOM 500 CA ASP A 35 6.189 -3.043 3.325 1.00 0.00 C ATOM 501 C ASP A 35 5.139 -3.375 4.386 1.00 0.00 C ATOM 502 O ASP A 35 5.070 -2.676 5.402 1.00 0.00 O ATOM 503 CB ASP A 35 7.390 -2.365 3.996 1.00 0.00 C ATOM 504 CG ASP A 35 8.337 -1.666 3.042 1.00 0.00 C ATOM 505 OD1 ASP A 35 7.887 -0.641 2.469 1.00 0.00 O ATOM 506 OD2 ASP A 35 9.509 -2.089 2.991 1.00 0.00 O ATOM 0 H ASP A 35 6.241 -1.267 2.287 1.00 0.00 H new ATOM 0 HA ASP A 35 6.478 -3.970 2.829 1.00 0.00 H new ATOM 0 HB2 ASP A 35 7.022 -1.637 4.719 1.00 0.00 H new ATOM 0 HB3 ASP A 35 7.948 -3.116 4.555 1.00 0.00 H new ATOM 511 N PRO A 36 4.344 -4.448 4.250 1.00 0.00 N ATOM 512 CA PRO A 36 3.220 -4.673 5.141 1.00 0.00 C ATOM 513 C PRO A 36 3.723 -5.493 6.336 1.00 0.00 C ATOM 514 O PRO A 36 3.178 -6.542 6.692 1.00 0.00 O ATOM 515 CB PRO A 36 2.238 -5.438 4.251 1.00 0.00 C ATOM 516 CG PRO A 36 3.147 -6.329 3.397 1.00 0.00 C ATOM 517 CD PRO A 36 4.482 -5.578 3.336 1.00 0.00 C ATOM 0 HA PRO A 36 2.754 -3.782 5.563 1.00 0.00 H new ATOM 0 HB2 PRO A 36 1.538 -6.028 4.842 1.00 0.00 H new ATOM 0 HB3 PRO A 36 1.645 -4.762 3.635 1.00 0.00 H new ATOM 0 HG2 PRO A 36 3.268 -7.316 3.844 1.00 0.00 H new ATOM 0 HG3 PRO A 36 2.731 -6.479 2.401 1.00 0.00 H new ATOM 0 HD2 PRO A 36 5.308 -6.224 3.634 1.00 0.00 H new ATOM 0 HD3 PRO A 36 4.693 -5.238 2.322 1.00 0.00 H new ATOM 525 N ASP A 37 4.848 -5.029 6.871 1.00 0.00 N ATOM 526 CA ASP A 37 5.854 -5.787 7.580 1.00 0.00 C ATOM 527 C ASP A 37 6.656 -4.790 8.415 1.00 0.00 C ATOM 528 O ASP A 37 6.736 -4.910 9.635 1.00 0.00 O ATOM 529 CB ASP A 37 6.715 -6.458 6.508 1.00 0.00 C ATOM 530 CG ASP A 37 7.714 -7.424 7.101 1.00 0.00 C ATOM 531 OD1 ASP A 37 8.836 -6.985 7.431 1.00 0.00 O ATOM 532 OD2 ASP A 37 7.413 -8.640 7.145 1.00 0.00 O ATOM 0 H ASP A 37 5.091 -4.040 6.812 1.00 0.00 H new ATOM 0 HA ASP A 37 5.450 -6.549 8.246 1.00 0.00 H new ATOM 0 HB2 ASP A 37 6.071 -6.989 5.807 1.00 0.00 H new ATOM 0 HB3 ASP A 37 7.245 -5.694 5.939 1.00 0.00 H new ATOM 537 N VAL A 38 7.157 -3.741 7.749 1.00 0.00 N ATOM 538 CA VAL A 38 7.579 -2.517 8.407 1.00 0.00 C ATOM 539 C VAL A 38 6.353 -1.778 8.960 1.00 0.00 C ATOM 540 O VAL A 38 6.400 -1.283 10.084 1.00 0.00 O ATOM 541 CB VAL A 38 8.407 -1.647 7.438 1.00 0.00 C ATOM 542 CG1 VAL A 38 8.548 -0.232 7.983 1.00 0.00 C ATOM 543 CG2 VAL A 38 9.795 -2.256 7.209 1.00 0.00 C ATOM 0 H VAL A 38 7.278 -3.727 6.736 1.00 0.00 H new ATOM 0 HA VAL A 38 8.227 -2.754 9.251 1.00 0.00 H new ATOM 0 HB VAL A 38 7.881 -1.611 6.484 1.00 0.00 H new ATOM 0 HG11 VAL A 38 9.135 0.369 7.288 1.00 0.00 H new ATOM 0 HG12 VAL A 38 7.560 0.212 8.102 1.00 0.00 H new ATOM 0 HG13 VAL A 38 9.051 -0.263 8.950 1.00 0.00 H new ATOM 0 HG21 VAL A 38 10.360 -1.625 6.523 1.00 0.00 H new ATOM 0 HG22 VAL A 38 10.324 -2.323 8.160 1.00 0.00 H new ATOM 0 HG23 VAL A 38 9.689 -3.253 6.782 1.00 0.00 H new ATOM 553 N CYS A 39 5.277 -1.661 8.168 1.00 0.00 N ATOM 554 CA CYS A 39 4.091 -0.903 8.556 1.00 0.00 C ATOM 555 C CYS A 39 3.578 -1.314 9.948 1.00 0.00 C ATOM 556 O CYS A 39 3.351 -2.492 10.216 1.00 0.00 O ATOM 557 CB CYS A 39 3.018 -1.106 7.526 1.00 0.00 C ATOM 558 SG CYS A 39 1.422 -0.328 7.923 1.00 0.00 S ATOM 0 H CYS A 39 5.210 -2.090 7.245 1.00 0.00 H new ATOM 0 HA CYS A 39 4.361 0.152 8.611 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.370 -0.713 6.572 1.00 0.00 H new ATOM 0 HB3 CYS A 39 2.861 -2.176 7.391 1.00 0.00 H new ATOM 563 N ILE A 40 3.386 -0.327 10.829 1.00 0.00 N ATOM 564 CA ILE A 40 2.974 -0.524 12.217 1.00 0.00 C ATOM 565 C ILE A 40 1.453 -0.685 12.394 1.00 0.00 C ATOM 566 O ILE A 40 1.002 -0.825 13.528 1.00 0.00 O ATOM 567 CB ILE A 40 3.492 0.645 13.066 1.00 0.00 C ATOM 568 CG1 ILE A 40 3.034 2.006 12.514 1.00 0.00 C ATOM 569 CG2 ILE A 40 5.020 0.594 13.210 1.00 0.00 C ATOM 570 CD1 ILE A 40 2.573 2.917 13.647 1.00 0.00 C ATOM 0 H ILE A 40 3.517 0.655 10.587 1.00 0.00 H new ATOM 0 HA ILE A 40 3.412 -1.465 12.552 1.00 0.00 H new ATOM 0 HB ILE A 40 3.055 0.536 14.059 1.00 0.00 H new ATOM 0 HG12 ILE A 40 3.852 2.478 11.971 1.00 0.00 H new ATOM 0 HG13 ILE A 40 2.221 1.861 11.803 1.00 0.00 H new ATOM 0 HG21 ILE A 40 5.357 1.435 13.816 1.00 0.00 H new ATOM 0 HG22 ILE A 40 5.309 -0.340 13.692 1.00 0.00 H new ATOM 0 HG23 ILE A 40 5.481 0.651 12.224 1.00 0.00 H new ATOM 0 HD11 ILE A 40 2.253 3.875 13.237 1.00 0.00 H new ATOM 0 HD12 ILE A 40 1.740 2.451 14.173 1.00 0.00 H new ATOM 0 HD13 ILE A 40 3.397 3.077 14.343 1.00 0.00 H new ATOM 582 N ASP A 41 0.685 -0.621 11.299 1.00 0.00 N ATOM 583 CA ASP A 41 -0.770 -0.508 11.239 1.00 0.00 C ATOM 584 C ASP A 41 -1.194 0.840 11.824 1.00 0.00 C ATOM 585 O ASP A 41 -1.291 0.996 13.039 1.00 0.00 O ATOM 586 CB ASP A 41 -1.513 -1.681 11.900 1.00 0.00 C ATOM 587 CG ASP A 41 -1.687 -2.887 10.996 1.00 0.00 C ATOM 588 OD1 ASP A 41 -2.297 -2.756 9.908 1.00 0.00 O ATOM 589 OD2 ASP A 41 -1.219 -3.983 11.354 1.00 0.00 O ATOM 0 H ASP A 41 1.098 -0.649 10.367 1.00 0.00 H new ATOM 0 HA ASP A 41 -1.060 -0.559 10.189 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -0.969 -1.985 12.794 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -2.495 -1.339 12.226 1.00 0.00 H new ATOM 594 N CYS A 42 -1.434 1.825 10.951 1.00 0.00 N ATOM 595 CA CYS A 42 -1.803 3.174 11.347 1.00 0.00 C ATOM 596 C CYS A 42 -2.768 3.761 10.311 1.00 0.00 C ATOM 597 O CYS A 42 -2.974 3.158 9.262 1.00 0.00 O ATOM 598 CB CYS A 42 -0.560 4.009 11.542 1.00 0.00 C ATOM 599 SG CYS A 42 0.012 4.976 10.125 1.00 0.00 S ATOM 0 H CYS A 42 -1.375 1.699 9.941 1.00 0.00 H new ATOM 0 HA CYS A 42 -2.325 3.165 12.304 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -0.740 4.695 12.370 1.00 0.00 H new ATOM 0 HB3 CYS A 42 0.249 3.346 11.848 1.00 0.00 H new ATOM 604 N GLY A 43 -3.380 4.912 10.606 1.00 0.00 N ATOM 605 CA GLY A 43 -4.450 5.485 9.790 1.00 0.00 C ATOM 606 C GLY A 43 -4.034 6.783 9.098 1.00 0.00 C ATOM 607 O GLY A 43 -4.849 7.693 8.964 1.00 0.00 O ATOM 0 H GLY A 43 -3.144 5.474 11.423 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -4.756 4.759 9.037 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -5.319 5.676 10.420 1.00 0.00 H new ATOM 611 N ALA A 44 -2.772 6.891 8.669 1.00 0.00 N ATOM 612 CA ALA A 44 -2.277 8.083 7.983 1.00 0.00 C ATOM 613 C ALA A 44 -2.418 7.918 6.468 1.00 0.00 C ATOM 614 O ALA A 44 -3.251 8.567 5.834 1.00 0.00 O ATOM 615 CB ALA A 44 -0.830 8.366 8.408 1.00 0.00 C ATOM 0 H ALA A 44 -2.072 6.159 8.788 1.00 0.00 H new ATOM 0 HA ALA A 44 -2.876 8.948 8.268 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -0.467 9.256 7.893 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -0.792 8.529 9.485 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -0.201 7.514 8.148 1.00 0.00 H new ATOM 621 N CYS A 45 -1.606 7.027 5.895 1.00 0.00 N ATOM 622 CA CYS A 45 -1.578 6.744 4.468 1.00 0.00 C ATOM 623 C CYS A 45 -2.982 6.401 3.943 1.00 0.00 C ATOM 624 O CYS A 45 -3.409 6.934 2.921 1.00 0.00 O ATOM 625 CB CYS A 45 -0.542 5.682 4.192 1.00 0.00 C ATOM 626 SG CYS A 45 -0.895 4.037 4.861 1.00 0.00 S ATOM 0 H CYS A 45 -0.936 6.472 6.427 1.00 0.00 H new ATOM 0 HA CYS A 45 -1.279 7.634 3.914 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -0.418 5.595 3.113 1.00 0.00 H new ATOM 0 HB3 CYS A 45 0.412 6.020 4.596 1.00 0.00 H new ATOM 631 N GLU A 46 -3.727 5.586 4.701 1.00 0.00 N ATOM 632 CA GLU A 46 -5.140 5.283 4.488 1.00 0.00 C ATOM 633 C GLU A 46 -5.933 6.533 4.085 1.00 0.00 C ATOM 634 O GLU A 46 -6.678 6.516 3.107 1.00 0.00 O ATOM 635 CB GLU A 46 -5.712 4.681 5.785 1.00 0.00 C ATOM 636 CG GLU A 46 -7.183 4.250 5.667 1.00 0.00 C ATOM 637 CD GLU A 46 -7.753 3.854 7.026 1.00 0.00 C ATOM 638 OE1 GLU A 46 -7.662 4.696 7.943 1.00 0.00 O ATOM 639 OE2 GLU A 46 -8.243 2.709 7.143 1.00 0.00 O ATOM 0 H GLU A 46 -3.342 5.102 5.512 1.00 0.00 H new ATOM 0 HA GLU A 46 -5.229 4.570 3.669 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -5.111 3.818 6.071 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -5.620 5.413 6.587 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -7.771 5.066 5.247 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -7.264 3.410 4.977 1.00 0.00 H new ATOM 646 N ALA A 47 -5.798 7.609 4.867 1.00 0.00 N ATOM 647 CA ALA A 47 -6.578 8.819 4.669 1.00 0.00 C ATOM 648 C ALA A 47 -6.116 9.551 3.411 1.00 0.00 C ATOM 649 O ALA A 47 -6.939 10.020 2.629 1.00 0.00 O ATOM 650 CB ALA A 47 -6.472 9.715 5.907 1.00 0.00 C ATOM 0 H ALA A 47 -5.146 7.659 5.650 1.00 0.00 H new ATOM 0 HA ALA A 47 -7.626 8.552 4.530 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -7.059 10.620 5.752 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -6.853 9.180 6.777 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -5.429 9.983 6.074 1.00 0.00 H new ATOM 656 N VAL A 48 -4.798 9.700 3.238 1.00 0.00 N ATOM 657 CA VAL A 48 -4.238 10.509 2.176 1.00 0.00 C ATOM 658 C VAL A 48 -4.408 9.871 0.794 1.00 0.00 C ATOM 659 O VAL A 48 -4.623 10.587 -0.183 1.00 0.00 O ATOM 660 CB VAL A 48 -2.778 10.844 2.537 1.00 0.00 C ATOM 661 CG1 VAL A 48 -1.736 9.884 1.948 1.00 0.00 C ATOM 662 CG2 VAL A 48 -2.414 12.282 2.170 1.00 0.00 C ATOM 0 H VAL A 48 -4.099 9.259 3.836 1.00 0.00 H new ATOM 0 HA VAL A 48 -4.793 11.444 2.095 1.00 0.00 H new ATOM 0 HB VAL A 48 -2.740 10.720 3.619 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -0.738 10.198 2.254 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -1.926 8.874 2.310 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -1.803 9.898 0.860 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -1.376 12.475 2.442 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -2.541 12.427 1.097 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -3.065 12.971 2.709 1.00 0.00 H new ATOM 672 N CYS A 49 -4.280 8.543 0.698 1.00 0.00 N ATOM 673 CA CYS A 49 -4.275 7.854 -0.585 1.00 0.00 C ATOM 674 C CYS A 49 -5.589 8.104 -1.347 1.00 0.00 C ATOM 675 O CYS A 49 -6.667 7.899 -0.780 1.00 0.00 O ATOM 676 CB CYS A 49 -4.059 6.379 -0.374 1.00 0.00 C ATOM 677 SG CYS A 49 -4.002 5.415 -1.896 1.00 0.00 S ATOM 0 H CYS A 49 -4.178 7.925 1.503 1.00 0.00 H new ATOM 0 HA CYS A 49 -3.457 8.248 -1.188 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -3.125 6.234 0.170 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -4.859 5.993 0.258 1.00 0.00 H new ATOM 682 N PRO A 50 -5.547 8.551 -2.616 1.00 0.00 N ATOM 683 CA PRO A 50 -6.737 8.705 -3.435 1.00 0.00 C ATOM 684 C PRO A 50 -7.625 7.455 -3.390 1.00 0.00 C ATOM 685 O PRO A 50 -7.184 6.351 -3.706 1.00 0.00 O ATOM 686 CB PRO A 50 -6.238 9.005 -4.851 1.00 0.00 C ATOM 687 CG PRO A 50 -4.879 9.661 -4.613 1.00 0.00 C ATOM 688 CD PRO A 50 -4.364 8.958 -3.356 1.00 0.00 C ATOM 0 HA PRO A 50 -7.368 9.513 -3.065 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -6.147 8.097 -5.446 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -6.918 9.669 -5.385 1.00 0.00 H new ATOM 0 HG2 PRO A 50 -4.208 9.514 -5.459 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -4.972 10.737 -4.463 1.00 0.00 H new ATOM 0 HD2 PRO A 50 -3.749 8.096 -3.614 1.00 0.00 H new ATOM 0 HD3 PRO A 50 -3.742 9.627 -2.761 1.00 0.00 H new ATOM 696 N VAL A 51 -8.884 7.634 -2.977 1.00 0.00 N ATOM 697 CA VAL A 51 -9.882 6.571 -2.880 1.00 0.00 C ATOM 698 C VAL A 51 -9.445 5.465 -1.897 1.00 0.00 C ATOM 699 O VAL A 51 -9.972 4.348 -1.923 1.00 0.00 O ATOM 700 CB VAL A 51 -10.255 6.044 -4.288 1.00 0.00 C ATOM 701 CG1 VAL A 51 -11.623 5.341 -4.272 1.00 0.00 C ATOM 702 CG2 VAL A 51 -10.297 7.169 -5.340 1.00 0.00 C ATOM 0 H VAL A 51 -9.243 8.546 -2.695 1.00 0.00 H new ATOM 0 HA VAL A 51 -10.795 6.986 -2.454 1.00 0.00 H new ATOM 0 HB VAL A 51 -9.474 5.335 -4.562 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -11.859 4.981 -5.274 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -11.591 4.498 -3.582 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -12.390 6.045 -3.949 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -10.563 6.750 -6.310 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -11.040 7.911 -5.049 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -9.318 7.643 -5.405 1.00 0.00 H new ATOM 712 N SER A 52 -8.493 5.786 -1.008 1.00 0.00 N ATOM 713 CA SER A 52 -7.845 4.853 -0.101 1.00 0.00 C ATOM 714 C SER A 52 -7.481 3.561 -0.832 1.00 0.00 C ATOM 715 O SER A 52 -7.870 2.480 -0.409 1.00 0.00 O ATOM 716 CB SER A 52 -8.702 4.637 1.157 1.00 0.00 C ATOM 717 OG SER A 52 -10.059 4.376 0.837 1.00 0.00 O ATOM 0 H SER A 52 -8.147 6.740 -0.905 1.00 0.00 H new ATOM 0 HA SER A 52 -6.903 5.276 0.249 1.00 0.00 H new ATOM 0 HB2 SER A 52 -8.298 3.804 1.732 1.00 0.00 H new ATOM 0 HB3 SER A 52 -8.643 5.521 1.792 1.00 0.00 H new ATOM 0 HG SER A 52 -10.199 3.408 0.771 1.00 0.00 H new ATOM 723 N ALA A 53 -6.744 3.666 -1.943 1.00 0.00 N ATOM 724 CA ALA A 53 -6.269 2.489 -2.666 1.00 0.00 C ATOM 725 C ALA A 53 -5.463 1.583 -1.728 1.00 0.00 C ATOM 726 O ALA A 53 -5.503 0.358 -1.843 1.00 0.00 O ATOM 727 CB ALA A 53 -5.448 2.896 -3.896 1.00 0.00 C ATOM 0 H ALA A 53 -6.465 4.555 -2.358 1.00 0.00 H new ATOM 0 HA ALA A 53 -7.131 1.926 -3.023 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -5.106 2.002 -4.417 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -6.068 3.492 -4.566 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -4.586 3.484 -3.580 1.00 0.00 H new ATOM 733 N ILE A 54 -4.737 2.191 -0.788 1.00 0.00 N ATOM 734 CA ILE A 54 -4.150 1.481 0.330 1.00 0.00 C ATOM 735 C ILE A 54 -5.282 1.005 1.243 1.00 0.00 C ATOM 736 O ILE A 54 -5.976 1.823 1.844 1.00 0.00 O ATOM 737 CB ILE A 54 -3.158 2.389 1.073 1.00 0.00 C ATOM 738 CG1 ILE A 54 -2.006 2.763 0.134 1.00 0.00 C ATOM 739 CG2 ILE A 54 -2.623 1.634 2.296 1.00 0.00 C ATOM 740 CD1 ILE A 54 -1.062 3.814 0.727 1.00 0.00 C ATOM 0 H ILE A 54 -4.544 3.193 -0.788 1.00 0.00 H new ATOM 0 HA ILE A 54 -3.588 0.614 -0.017 1.00 0.00 H new ATOM 0 HB ILE A 54 -3.654 3.304 1.399 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -1.436 1.866 -0.106 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -2.417 3.140 -0.803 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -1.917 2.267 2.834 1.00 0.00 H new ATOM 0 HG22 ILE A 54 -3.452 1.374 2.954 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -2.119 0.724 1.970 1.00 0.00 H new ATOM 0 HD11 ILE A 54 -0.269 4.035 0.013 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -1.621 4.725 0.942 1.00 0.00 H new ATOM 0 HD13 ILE A 54 -0.624 3.431 1.649 1.00 0.00 H new ATOM 752 N TYR A 55 -5.450 -0.313 1.362 1.00 0.00 N ATOM 753 CA TYR A 55 -6.456 -0.940 2.199 1.00 0.00 C ATOM 754 C TYR A 55 -5.805 -2.001 3.076 1.00 0.00 C ATOM 755 O TYR A 55 -4.772 -2.572 2.735 1.00 0.00 O ATOM 756 CB TYR A 55 -7.553 -1.541 1.321 1.00 0.00 C ATOM 757 CG TYR A 55 -8.537 -0.567 0.696 1.00 0.00 C ATOM 758 CD1 TYR A 55 -9.398 0.185 1.518 1.00 0.00 C ATOM 759 CD2 TYR A 55 -8.703 -0.524 -0.702 1.00 0.00 C ATOM 760 CE1 TYR A 55 -10.374 1.019 0.944 1.00 0.00 C ATOM 761 CE2 TYR A 55 -9.688 0.300 -1.276 1.00 0.00 C ATOM 762 CZ TYR A 55 -10.467 1.131 -0.453 1.00 0.00 C ATOM 763 OH TYR A 55 -11.274 2.086 -1.000 1.00 0.00 O ATOM 0 H TYR A 55 -4.870 -0.987 0.862 1.00 0.00 H new ATOM 0 HA TYR A 55 -6.912 -0.195 2.851 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -7.076 -2.105 0.519 1.00 0.00 H new ATOM 0 HB3 TYR A 55 -8.116 -2.255 1.921 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -9.309 0.121 2.592 1.00 0.00 H new ATOM 0 HD2 TYR A 55 -8.071 -1.127 -1.337 1.00 0.00 H new ATOM 0 HE1 TYR A 55 -11.052 1.573 1.577 1.00 0.00 H new ATOM 0 HE2 TYR A 55 -9.845 0.294 -2.345 1.00 0.00 H new ATOM 0 HH TYR A 55 -10.729 2.845 -1.296 1.00 0.00 H new ATOM 773 N HIS A 56 -6.402 -2.254 4.239 1.00 0.00 N ATOM 774 CA HIS A 56 -5.877 -3.240 5.160 1.00 0.00 C ATOM 775 C HIS A 56 -6.075 -4.639 4.581 1.00 0.00 C ATOM 776 O HIS A 56 -7.106 -4.908 3.968 1.00 0.00 O ATOM 777 CB HIS A 56 -6.561 -3.066 6.518 1.00 0.00 C ATOM 778 CG HIS A 56 -5.863 -3.836 7.613 1.00 0.00 C ATOM 779 ND1 HIS A 56 -6.198 -5.090 8.072 1.00 0.00 N ATOM 780 CD2 HIS A 56 -4.625 -3.537 8.114 1.00 0.00 C ATOM 781 CE1 HIS A 56 -5.161 -5.547 8.798 1.00 0.00 C ATOM 782 NE2 HIS A 56 -4.165 -4.644 8.840 1.00 0.00 N ATOM 0 H HIS A 56 -7.250 -1.786 4.559 1.00 0.00 H new ATOM 0 HA HIS A 56 -4.806 -3.101 5.306 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -6.583 -2.008 6.778 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -7.597 -3.399 6.446 1.00 0.00 H new ATOM 0 HD1 HIS A 56 -7.073 -5.583 7.894 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -4.094 -2.607 7.974 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -5.132 -6.512 9.283 1.00 0.00 H new ATOM 790 N GLU A 57 -5.112 -5.542 4.794 1.00 0.00 N ATOM 791 CA GLU A 57 -5.131 -6.907 4.293 1.00 0.00 C ATOM 792 C GLU A 57 -6.402 -7.697 4.649 1.00 0.00 C ATOM 793 O GLU A 57 -6.747 -8.671 3.979 1.00 0.00 O ATOM 794 CB GLU A 57 -3.845 -7.602 4.747 1.00 0.00 C ATOM 795 CG GLU A 57 -3.488 -7.524 6.229 1.00 0.00 C ATOM 796 CD GLU A 57 -1.990 -7.710 6.434 1.00 0.00 C ATOM 797 OE1 GLU A 57 -1.383 -8.547 5.725 1.00 0.00 O ATOM 798 OE2 GLU A 57 -1.444 -6.967 7.275 1.00 0.00 O ATOM 0 H GLU A 57 -4.275 -5.330 5.337 1.00 0.00 H new ATOM 0 HA GLU A 57 -5.165 -6.871 3.204 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -3.917 -8.655 4.473 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -3.016 -7.180 4.179 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -3.798 -6.560 6.632 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -4.033 -8.290 6.780 1.00 0.00 H new ATOM 805 N ASP A 58 -7.121 -7.260 5.681 1.00 0.00 N ATOM 806 CA ASP A 58 -8.426 -7.784 6.027 1.00 0.00 C ATOM 807 C ASP A 58 -9.460 -7.310 5.002 1.00 0.00 C ATOM 808 O ASP A 58 -10.054 -8.119 4.290 1.00 0.00 O ATOM 809 CB ASP A 58 -8.788 -7.316 7.439 1.00 0.00 C ATOM 810 CG ASP A 58 -10.116 -7.922 7.865 1.00 0.00 C ATOM 811 OD1 ASP A 58 -10.128 -9.149 8.092 1.00 0.00 O ATOM 812 OD2 ASP A 58 -11.088 -7.142 7.944 1.00 0.00 O ATOM 0 H ASP A 58 -6.802 -6.520 6.306 1.00 0.00 H new ATOM 0 HA ASP A 58 -8.414 -8.874 6.011 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -8.005 -7.607 8.139 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -8.851 -6.228 7.465 1.00 0.00 H new ATOM 817 N PHE A 59 -9.614 -5.984 4.905 1.00 0.00 N ATOM 818 CA PHE A 59 -10.590 -5.266 4.121 1.00 0.00 C ATOM 819 C PHE A 59 -10.412 -5.578 2.642 1.00 0.00 C ATOM 820 O PHE A 59 -11.373 -5.623 1.879 1.00 0.00 O ATOM 821 CB PHE A 59 -10.328 -3.773 4.336 1.00 0.00 C ATOM 822 CG PHE A 59 -10.399 -3.197 5.741 1.00 0.00 C ATOM 823 CD1 PHE A 59 -10.829 -3.963 6.843 1.00 0.00 C ATOM 824 CD2 PHE A 59 -10.028 -1.853 5.936 1.00 0.00 C ATOM 825 CE1 PHE A 59 -10.802 -3.416 8.136 1.00 0.00 C ATOM 826 CE2 PHE A 59 -10.016 -1.299 7.228 1.00 0.00 C ATOM 827 CZ PHE A 59 -10.391 -2.087 8.331 1.00 0.00 C ATOM 0 H PHE A 59 -9.004 -5.348 5.419 1.00 0.00 H new ATOM 0 HA PHE A 59 -11.598 -5.551 4.422 1.00 0.00 H new ATOM 0 HB2 PHE A 59 -9.335 -3.555 3.943 1.00 0.00 H new ATOM 0 HB3 PHE A 59 -11.041 -3.224 3.721 1.00 0.00 H new ATOM 0 HD1 PHE A 59 -11.180 -4.973 6.693 1.00 0.00 H new ATOM 0 HD2 PHE A 59 -9.751 -1.244 5.088 1.00 0.00 H new ATOM 0 HE1 PHE A 59 -11.098 -4.018 8.982 1.00 0.00 H new ATOM 0 HE2 PHE A 59 -9.720 -0.271 7.373 1.00 0.00 H new ATOM 0 HZ PHE A 59 -10.363 -1.671 9.327 1.00 0.00 H new ATOM 837 N VAL A 60 -9.150 -5.731 2.245 1.00 0.00 N ATOM 838 CA VAL A 60 -8.770 -6.087 0.890 1.00 0.00 C ATOM 839 C VAL A 60 -9.587 -7.294 0.431 1.00 0.00 C ATOM 840 O VAL A 60 -9.645 -8.288 1.153 1.00 0.00 O ATOM 841 CB VAL A 60 -7.261 -6.354 0.867 1.00 0.00 C ATOM 842 CG1 VAL A 60 -6.782 -7.267 -0.264 1.00 0.00 C ATOM 843 CG2 VAL A 60 -6.625 -4.991 0.645 1.00 0.00 C ATOM 0 H VAL A 60 -8.354 -5.608 2.870 1.00 0.00 H new ATOM 0 HA VAL A 60 -8.982 -5.276 0.193 1.00 0.00 H new ATOM 0 HB VAL A 60 -6.991 -6.859 1.794 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -5.702 -7.395 -0.195 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -7.269 -8.238 -0.178 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -7.034 -6.818 -1.225 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -5.540 -5.096 0.616 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -6.975 -4.576 -0.300 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -6.903 -4.323 1.460 1.00 0.00 H new ATOM 853 N PRO A 61 -10.215 -7.231 -0.750 1.00 0.00 N ATOM 854 CA PRO A 61 -10.947 -8.362 -1.284 1.00 0.00 C ATOM 855 C PRO A 61 -9.983 -9.518 -1.543 1.00 0.00 C ATOM 856 O PRO A 61 -8.843 -9.290 -1.944 1.00 0.00 O ATOM 857 CB PRO A 61 -11.604 -7.878 -2.581 1.00 0.00 C ATOM 858 CG PRO A 61 -11.010 -6.497 -2.882 1.00 0.00 C ATOM 859 CD PRO A 61 -10.202 -6.090 -1.647 1.00 0.00 C ATOM 0 HA PRO A 61 -11.705 -8.726 -0.590 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -11.406 -8.572 -3.398 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -12.687 -7.818 -2.469 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -10.374 -6.533 -3.766 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -11.798 -5.772 -3.086 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -9.181 -5.825 -1.922 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -10.641 -5.215 -1.168 1.00 0.00 H new ATOM 867 N GLU A 62 -10.439 -10.755 -1.349 1.00 0.00 N ATOM 868 CA GLU A 62 -9.742 -11.986 -1.603 1.00 0.00 C ATOM 869 C GLU A 62 -9.016 -11.948 -2.951 1.00 0.00 C ATOM 870 O GLU A 62 -7.826 -12.251 -3.020 1.00 0.00 O ATOM 871 CB GLU A 62 -10.819 -13.065 -1.486 1.00 0.00 C ATOM 872 CG GLU A 62 -10.970 -13.547 -0.032 1.00 0.00 C ATOM 873 CD GLU A 62 -11.202 -12.395 0.937 1.00 0.00 C ATOM 874 OE1 GLU A 62 -12.072 -11.560 0.609 1.00 0.00 O ATOM 875 OE2 GLU A 62 -10.437 -12.304 1.923 1.00 0.00 O ATOM 0 H GLU A 62 -11.377 -10.920 -0.983 1.00 0.00 H new ATOM 0 HA GLU A 62 -8.936 -12.184 -0.897 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -11.771 -12.672 -1.842 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -10.563 -13.909 -2.127 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -11.804 -14.246 0.032 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -10.073 -14.092 0.263 1.00 0.00 H new ATOM 882 N GLU A 63 -9.718 -11.490 -3.991 1.00 0.00 N ATOM 883 CA GLU A 63 -9.168 -11.165 -5.305 1.00 0.00 C ATOM 884 C GLU A 63 -7.787 -10.501 -5.192 1.00 0.00 C ATOM 885 O GLU A 63 -6.811 -10.941 -5.800 1.00 0.00 O ATOM 886 CB GLU A 63 -10.168 -10.244 -6.018 1.00 0.00 C ATOM 887 CG GLU A 63 -9.812 -9.956 -7.484 1.00 0.00 C ATOM 888 CD GLU A 63 -10.100 -11.150 -8.385 1.00 0.00 C ATOM 889 OE1 GLU A 63 -11.288 -11.532 -8.444 1.00 0.00 O ATOM 890 OE2 GLU A 63 -9.132 -11.660 -8.985 1.00 0.00 O ATOM 0 H GLU A 63 -10.724 -11.330 -3.936 1.00 0.00 H new ATOM 0 HA GLU A 63 -9.022 -12.080 -5.879 1.00 0.00 H new ATOM 0 HB2 GLU A 63 -11.158 -10.698 -5.977 1.00 0.00 H new ATOM 0 HB3 GLU A 63 -10.228 -9.300 -5.476 1.00 0.00 H new ATOM 0 HG2 GLU A 63 -10.380 -9.093 -7.832 1.00 0.00 H new ATOM 0 HG3 GLU A 63 -8.757 -9.693 -7.556 1.00 0.00 H new ATOM 897 N TRP A 64 -7.709 -9.434 -4.393 1.00 0.00 N ATOM 898 CA TRP A 64 -6.538 -8.589 -4.220 1.00 0.00 C ATOM 899 C TRP A 64 -5.681 -9.007 -3.022 1.00 0.00 C ATOM 900 O TRP A 64 -4.607 -8.450 -2.814 1.00 0.00 O ATOM 901 CB TRP A 64 -6.987 -7.119 -4.222 1.00 0.00 C ATOM 902 CG TRP A 64 -7.582 -6.639 -5.523 1.00 0.00 C ATOM 903 CD1 TRP A 64 -7.356 -7.186 -6.744 1.00 0.00 C ATOM 904 CD2 TRP A 64 -8.483 -5.510 -5.773 1.00 0.00 C ATOM 905 NE1 TRP A 64 -8.046 -6.488 -7.708 1.00 0.00 N ATOM 906 CE2 TRP A 64 -8.797 -5.480 -7.162 1.00 0.00 C ATOM 907 CE3 TRP A 64 -9.052 -4.487 -4.982 1.00 0.00 C ATOM 908 CZ2 TRP A 64 -9.650 -4.529 -7.732 1.00 0.00 C ATOM 909 CZ3 TRP A 64 -9.835 -3.468 -5.563 1.00 0.00 C ATOM 910 CH2 TRP A 64 -10.150 -3.497 -6.930 1.00 0.00 C ATOM 0 H TRP A 64 -8.499 -9.127 -3.826 1.00 0.00 H new ATOM 0 HA TRP A 64 -5.856 -8.719 -5.060 1.00 0.00 H new ATOM 0 HB2 TRP A 64 -7.721 -6.977 -3.429 1.00 0.00 H new ATOM 0 HB3 TRP A 64 -6.130 -6.492 -3.978 1.00 0.00 H new ATOM 0 HD1 TRP A 64 -6.727 -8.044 -6.932 1.00 0.00 H new ATOM 0 HE1 TRP A 64 -8.004 -6.695 -8.706 1.00 0.00 H new ATOM 0 HE3 TRP A 64 -8.885 -4.485 -3.915 1.00 0.00 H new ATOM 0 HZ2 TRP A 64 -9.919 -4.590 -8.776 1.00 0.00 H new ATOM 0 HZ3 TRP A 64 -10.196 -2.656 -4.949 1.00 0.00 H new ATOM 0 HH2 TRP A 64 -10.774 -2.728 -7.360 1.00 0.00 H new ATOM 921 N LYS A 65 -6.061 -10.059 -2.289 1.00 0.00 N ATOM 922 CA LYS A 65 -5.178 -10.667 -1.294 1.00 0.00 C ATOM 923 C LYS A 65 -3.901 -11.196 -1.971 1.00 0.00 C ATOM 924 O LYS A 65 -2.857 -11.338 -1.330 1.00 0.00 O ATOM 925 CB LYS A 65 -5.924 -11.773 -0.528 1.00 0.00 C ATOM 926 CG LYS A 65 -5.653 -11.795 0.989 1.00 0.00 C ATOM 927 CD LYS A 65 -6.949 -11.778 1.828 1.00 0.00 C ATOM 928 CE LYS A 65 -7.735 -10.467 1.655 1.00 0.00 C ATOM 929 NZ LYS A 65 -8.850 -10.318 2.615 1.00 0.00 N ATOM 0 H LYS A 65 -6.975 -10.506 -2.368 1.00 0.00 H new ATOM 0 HA LYS A 65 -4.876 -9.912 -0.568 1.00 0.00 H new ATOM 0 HB2 LYS A 65 -6.995 -11.651 -0.691 1.00 0.00 H new ATOM 0 HB3 LYS A 65 -5.645 -12.739 -0.948 1.00 0.00 H new ATOM 0 HG2 LYS A 65 -5.076 -12.686 1.238 1.00 0.00 H new ATOM 0 HG3 LYS A 65 -5.041 -10.934 1.257 1.00 0.00 H new ATOM 0 HD2 LYS A 65 -7.579 -12.619 1.537 1.00 0.00 H new ATOM 0 HD3 LYS A 65 -6.700 -11.915 2.880 1.00 0.00 H new ATOM 0 HE2 LYS A 65 -7.052 -9.625 1.770 1.00 0.00 H new ATOM 0 HE3 LYS A 65 -8.131 -10.421 0.640 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 -9.476 -9.549 2.303 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 -9.389 -11.206 2.661 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 -8.470 -10.094 3.557 1.00 0.00 H new ATOM 943 N SER A 66 -3.984 -11.476 -3.276 1.00 0.00 N ATOM 944 CA SER A 66 -2.852 -11.708 -4.154 1.00 0.00 C ATOM 945 C SER A 66 -1.795 -10.614 -3.966 1.00 0.00 C ATOM 946 O SER A 66 -0.666 -10.893 -3.568 1.00 0.00 O ATOM 947 CB SER A 66 -3.381 -11.720 -5.592 1.00 0.00 C ATOM 948 OG SER A 66 -4.135 -10.540 -5.810 1.00 0.00 O ATOM 0 H SER A 66 -4.879 -11.548 -3.760 1.00 0.00 H new ATOM 0 HA SER A 66 -2.373 -12.659 -3.922 1.00 0.00 H new ATOM 0 HB2 SER A 66 -2.553 -11.775 -6.299 1.00 0.00 H new ATOM 0 HB3 SER A 66 -4.001 -12.601 -5.759 1.00 0.00 H new ATOM 0 HG SER A 66 -5.089 -10.736 -5.701 1.00 0.00 H new ATOM 954 N TYR A 67 -2.167 -9.360 -4.236 1.00 0.00 N ATOM 955 CA TYR A 67 -1.286 -8.211 -4.069 1.00 0.00 C ATOM 956 C TYR A 67 -0.728 -8.142 -2.664 1.00 0.00 C ATOM 957 O TYR A 67 0.433 -7.783 -2.487 1.00 0.00 O ATOM 958 CB TYR A 67 -2.017 -6.891 -4.310 1.00 0.00 C ATOM 959 CG TYR A 67 -2.306 -6.588 -5.765 1.00 0.00 C ATOM 960 CD1 TYR A 67 -1.248 -6.336 -6.657 1.00 0.00 C ATOM 961 CD2 TYR A 67 -3.634 -6.561 -6.230 1.00 0.00 C ATOM 962 CE1 TYR A 67 -1.519 -6.066 -8.009 1.00 0.00 C ATOM 963 CE2 TYR A 67 -3.904 -6.252 -7.573 1.00 0.00 C ATOM 964 CZ TYR A 67 -2.847 -5.984 -8.459 1.00 0.00 C ATOM 965 OH TYR A 67 -3.097 -5.725 -9.771 1.00 0.00 O ATOM 0 H TYR A 67 -3.096 -9.116 -4.579 1.00 0.00 H new ATOM 0 HA TYR A 67 -0.490 -8.346 -4.801 1.00 0.00 H new ATOM 0 HB2 TYR A 67 -2.959 -6.907 -3.762 1.00 0.00 H new ATOM 0 HB3 TYR A 67 -1.420 -6.079 -3.895 1.00 0.00 H new ATOM 0 HD1 TYR A 67 -0.228 -6.350 -6.303 1.00 0.00 H new ATOM 0 HD2 TYR A 67 -4.447 -6.778 -5.553 1.00 0.00 H new ATOM 0 HE1 TYR A 67 -0.705 -5.921 -8.703 1.00 0.00 H new ATOM 0 HE2 TYR A 67 -4.925 -6.220 -7.925 1.00 0.00 H new ATOM 0 HH TYR A 67 -3.913 -5.188 -9.849 1.00 0.00 H new ATOM 975 N ILE A 68 -1.548 -8.433 -1.655 1.00 0.00 N ATOM 976 CA ILE A 68 -1.082 -8.339 -0.298 1.00 0.00 C ATOM 977 C ILE A 68 0.066 -9.314 -0.101 1.00 0.00 C ATOM 978 O ILE A 68 1.134 -8.934 0.373 1.00 0.00 O ATOM 979 CB ILE A 68 -2.261 -8.604 0.645 1.00 0.00 C ATOM 980 CG1 ILE A 68 -3.147 -7.368 0.827 1.00 0.00 C ATOM 981 CG2 ILE A 68 -1.827 -9.110 2.022 1.00 0.00 C ATOM 982 CD1 ILE A 68 -3.247 -6.423 -0.376 1.00 0.00 C ATOM 0 H ILE A 68 -2.518 -8.729 -1.761 1.00 0.00 H new ATOM 0 HA ILE A 68 -0.700 -7.343 -0.073 1.00 0.00 H new ATOM 0 HB ILE A 68 -2.836 -9.390 0.156 1.00 0.00 H new ATOM 0 HG12 ILE A 68 -4.152 -7.702 1.085 1.00 0.00 H new ATOM 0 HG13 ILE A 68 -2.772 -6.800 1.678 1.00 0.00 H new ATOM 0 HG21 ILE A 68 -2.708 -9.278 2.642 1.00 0.00 H new ATOM 0 HG22 ILE A 68 -1.278 -10.045 1.910 1.00 0.00 H new ATOM 0 HG23 ILE A 68 -1.186 -8.368 2.497 1.00 0.00 H new ATOM 0 HD11 ILE A 68 -3.900 -5.586 -0.128 1.00 0.00 H new ATOM 0 HD12 ILE A 68 -2.255 -6.047 -0.627 1.00 0.00 H new ATOM 0 HD13 ILE A 68 -3.657 -6.963 -1.230 1.00 0.00 H new ATOM 994 N GLN A 69 -0.140 -10.566 -0.507 1.00 0.00 N ATOM 995 CA GLN A 69 0.912 -11.552 -0.498 1.00 0.00 C ATOM 996 C GLN A 69 2.074 -11.113 -1.388 1.00 0.00 C ATOM 997 O GLN A 69 3.205 -11.414 -1.051 1.00 0.00 O ATOM 998 CB GLN A 69 0.321 -12.894 -0.930 1.00 0.00 C ATOM 999 CG GLN A 69 -0.441 -13.536 0.231 1.00 0.00 C ATOM 1000 CD GLN A 69 -1.436 -14.581 -0.253 1.00 0.00 C ATOM 1001 OE1 GLN A 69 -1.232 -15.778 -0.085 1.00 0.00 O ATOM 1002 NE2 GLN A 69 -2.530 -14.126 -0.853 1.00 0.00 N ATOM 0 H GLN A 69 -1.037 -10.912 -0.847 1.00 0.00 H new ATOM 0 HA GLN A 69 1.322 -11.659 0.506 1.00 0.00 H new ATOM 0 HB2 GLN A 69 -0.349 -12.748 -1.777 1.00 0.00 H new ATOM 0 HB3 GLN A 69 1.117 -13.559 -1.264 1.00 0.00 H new ATOM 0 HG2 GLN A 69 0.267 -13.999 0.918 1.00 0.00 H new ATOM 0 HG3 GLN A 69 -0.969 -12.764 0.790 1.00 0.00 H new ATOM 0 HE21 GLN A 69 -2.665 -13.122 -0.975 1.00 0.00 H new ATOM 0 HE22 GLN A 69 -3.235 -14.780 -1.192 1.00 0.00 H new ATOM 1011 N LYS A 70 1.837 -10.385 -2.482 1.00 0.00 N ATOM 1012 CA LYS A 70 2.900 -9.848 -3.327 1.00 0.00 C ATOM 1013 C LYS A 70 3.767 -8.833 -2.573 1.00 0.00 C ATOM 1014 O LYS A 70 4.991 -8.950 -2.556 1.00 0.00 O ATOM 1015 CB LYS A 70 2.298 -9.237 -4.600 1.00 0.00 C ATOM 1016 CG LYS A 70 3.333 -9.095 -5.719 1.00 0.00 C ATOM 1017 CD LYS A 70 2.635 -8.567 -6.982 1.00 0.00 C ATOM 1018 CE LYS A 70 3.573 -8.569 -8.194 1.00 0.00 C ATOM 1019 NZ LYS A 70 4.681 -7.610 -8.046 1.00 0.00 N ATOM 0 H LYS A 70 0.898 -10.152 -2.806 1.00 0.00 H new ATOM 0 HA LYS A 70 3.558 -10.669 -3.613 1.00 0.00 H new ATOM 0 HB2 LYS A 70 1.475 -9.862 -4.946 1.00 0.00 H new ATOM 0 HB3 LYS A 70 1.880 -8.258 -4.368 1.00 0.00 H new ATOM 0 HG2 LYS A 70 4.126 -8.412 -5.414 1.00 0.00 H new ATOM 0 HG3 LYS A 70 3.802 -10.058 -5.923 1.00 0.00 H new ATOM 0 HD2 LYS A 70 1.761 -9.181 -7.198 1.00 0.00 H new ATOM 0 HD3 LYS A 70 2.276 -7.554 -6.802 1.00 0.00 H new ATOM 0 HE2 LYS A 70 3.979 -9.571 -8.334 1.00 0.00 H new ATOM 0 HE3 LYS A 70 3.004 -8.327 -9.091 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 5.369 -7.753 -8.813 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 4.309 -6.640 -8.091 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 5.149 -7.759 -7.129 1.00 0.00 H new ATOM 1033 N ASN A 71 3.154 -7.828 -1.940 1.00 0.00 N ATOM 1034 CA ASN A 71 3.873 -6.906 -1.072 1.00 0.00 C ATOM 1035 C ASN A 71 4.604 -7.704 0.012 1.00 0.00 C ATOM 1036 O ASN A 71 5.783 -7.476 0.284 1.00 0.00 O ATOM 1037 CB ASN A 71 2.882 -5.907 -0.457 1.00 0.00 C ATOM 1038 CG ASN A 71 2.395 -4.808 -1.403 1.00 0.00 C ATOM 1039 OD1 ASN A 71 2.258 -3.651 -1.010 1.00 0.00 O ATOM 1040 ND2 ASN A 71 2.116 -5.137 -2.661 1.00 0.00 N ATOM 0 H ASN A 71 2.155 -7.636 -2.017 1.00 0.00 H new ATOM 0 HA ASN A 71 4.612 -6.344 -1.644 1.00 0.00 H new ATOM 0 HB2 ASN A 71 2.016 -6.458 -0.089 1.00 0.00 H new ATOM 0 HB3 ASN A 71 3.352 -5.438 0.407 1.00 0.00 H new ATOM 0 HD21 ASN A 71 1.784 -4.426 -3.313 1.00 0.00 H new ATOM 0 HD22 ASN A 71 2.234 -6.100 -2.974 1.00 0.00 H new ATOM 1047 N ARG A 72 3.916 -8.680 0.608 1.00 0.00 N ATOM 1048 CA ARG A 72 4.528 -9.580 1.572 1.00 0.00 C ATOM 1049 C ARG A 72 5.735 -10.299 0.955 1.00 0.00 C ATOM 1050 O ARG A 72 6.751 -10.474 1.621 1.00 0.00 O ATOM 1051 CB ARG A 72 3.491 -10.559 2.148 1.00 0.00 C ATOM 1052 CG ARG A 72 3.863 -10.994 3.575 1.00 0.00 C ATOM 1053 CD ARG A 72 2.645 -11.381 4.438 1.00 0.00 C ATOM 1054 NE ARG A 72 1.797 -10.239 4.846 1.00 0.00 N ATOM 1055 CZ ARG A 72 2.142 -9.242 5.683 1.00 0.00 C ATOM 1056 NH1 ARG A 72 3.386 -9.134 6.157 1.00 0.00 N ATOM 1057 NH2 ARG A 72 1.253 -8.322 6.053 1.00 0.00 N ATOM 0 H ARG A 72 2.928 -8.863 0.434 1.00 0.00 H new ATOM 0 HA ARG A 72 4.902 -8.991 2.409 1.00 0.00 H new ATOM 0 HB2 ARG A 72 2.508 -10.088 2.154 1.00 0.00 H new ATOM 0 HB3 ARG A 72 3.420 -11.436 1.505 1.00 0.00 H new ATOM 0 HG2 ARG A 72 4.545 -11.843 3.521 1.00 0.00 H new ATOM 0 HG3 ARG A 72 4.402 -10.183 4.065 1.00 0.00 H new ATOM 0 HD2 ARG A 72 2.033 -12.092 3.883 1.00 0.00 H new ATOM 0 HD3 ARG A 72 2.997 -11.894 5.333 1.00 0.00 H new ATOM 0 HE ARG A 72 0.856 -10.203 4.454 1.00 0.00 H new ATOM 0 HH11 ARG A 72 4.096 -9.814 5.886 1.00 0.00 H new ATOM 0 HH12 ARG A 72 3.626 -8.371 6.790 1.00 0.00 H new ATOM 0 HH21 ARG A 72 0.296 -8.367 5.702 1.00 0.00 H new ATOM 0 HH22 ARG A 72 1.529 -7.573 6.688 1.00 0.00 H new ATOM 1071 N ASP A 73 5.631 -10.713 -0.312 1.00 0.00 N ATOM 1072 CA ASP A 73 6.645 -11.477 -1.012 1.00 0.00 C ATOM 1073 C ASP A 73 7.906 -10.653 -1.126 1.00 0.00 C ATOM 1074 O ASP A 73 8.983 -11.110 -0.740 1.00 0.00 O ATOM 1075 CB ASP A 73 6.175 -11.869 -2.420 1.00 0.00 C ATOM 1076 CG ASP A 73 7.045 -12.946 -3.056 1.00 0.00 C ATOM 1077 OD1 ASP A 73 7.651 -13.732 -2.292 1.00 0.00 O ATOM 1078 OD2 ASP A 73 7.097 -12.962 -4.301 1.00 0.00 O ATOM 0 H ASP A 73 4.812 -10.515 -0.887 1.00 0.00 H new ATOM 0 HA ASP A 73 6.835 -12.388 -0.444 1.00 0.00 H new ATOM 0 HB2 ASP A 73 5.146 -12.224 -2.368 1.00 0.00 H new ATOM 0 HB3 ASP A 73 6.176 -10.985 -3.057 1.00 0.00 H new ATOM 1083 N PHE A 74 7.706 -9.439 -1.642 1.00 0.00 N ATOM 1084 CA PHE A 74 8.711 -8.399 -1.773 1.00 0.00 C ATOM 1085 C PHE A 74 9.432 -8.174 -0.441 1.00 0.00 C ATOM 1086 O PHE A 74 10.660 -8.153 -0.398 1.00 0.00 O ATOM 1087 CB PHE A 74 8.030 -7.106 -2.253 1.00 0.00 C ATOM 1088 CG PHE A 74 8.025 -6.870 -3.754 1.00 0.00 C ATOM 1089 CD1 PHE A 74 7.648 -7.894 -4.647 1.00 0.00 C ATOM 1090 CD2 PHE A 74 8.421 -5.618 -4.261 1.00 0.00 C ATOM 1091 CE1 PHE A 74 7.702 -7.674 -6.035 1.00 0.00 C ATOM 1092 CE2 PHE A 74 8.440 -5.389 -5.646 1.00 0.00 C ATOM 1093 CZ PHE A 74 8.087 -6.417 -6.537 1.00 0.00 C ATOM 0 H PHE A 74 6.794 -9.147 -1.994 1.00 0.00 H new ATOM 0 HA PHE A 74 9.460 -8.705 -2.504 1.00 0.00 H new ATOM 0 HB2 PHE A 74 6.998 -7.112 -1.903 1.00 0.00 H new ATOM 0 HB3 PHE A 74 8.524 -6.260 -1.774 1.00 0.00 H new ATOM 0 HD1 PHE A 74 7.317 -8.848 -4.265 1.00 0.00 H new ATOM 0 HD2 PHE A 74 8.711 -4.830 -3.582 1.00 0.00 H new ATOM 0 HE1 PHE A 74 7.447 -8.472 -6.717 1.00 0.00 H new ATOM 0 HE2 PHE A 74 8.727 -4.420 -6.028 1.00 0.00 H new ATOM 0 HZ PHE A 74 8.111 -6.243 -7.603 1.00 0.00 H new ATOM 1103 N PHE A 75 8.672 -8.002 0.644 1.00 0.00 N ATOM 1104 CA PHE A 75 9.186 -7.562 1.934 1.00 0.00 C ATOM 1105 C PHE A 75 9.136 -8.696 2.949 1.00 0.00 C ATOM 1106 O PHE A 75 8.756 -8.517 4.106 1.00 0.00 O ATOM 1107 CB PHE A 75 8.413 -6.313 2.358 1.00 0.00 C ATOM 1108 CG PHE A 75 8.611 -5.178 1.372 1.00 0.00 C ATOM 1109 CD1 PHE A 75 9.909 -4.672 1.177 1.00 0.00 C ATOM 1110 CD2 PHE A 75 7.569 -4.773 0.515 1.00 0.00 C ATOM 1111 CE1 PHE A 75 10.185 -3.838 0.086 1.00 0.00 C ATOM 1112 CE2 PHE A 75 7.835 -3.889 -0.545 1.00 0.00 C ATOM 1113 CZ PHE A 75 9.154 -3.468 -0.789 1.00 0.00 C ATOM 0 H PHE A 75 7.666 -8.169 0.646 1.00 0.00 H new ATOM 0 HA PHE A 75 10.239 -7.290 1.865 1.00 0.00 H new ATOM 0 HB2 PHE A 75 7.352 -6.549 2.435 1.00 0.00 H new ATOM 0 HB3 PHE A 75 8.742 -5.998 3.348 1.00 0.00 H new ATOM 0 HD1 PHE A 75 10.696 -4.928 1.871 1.00 0.00 H new ATOM 0 HD2 PHE A 75 6.566 -5.142 0.672 1.00 0.00 H new ATOM 0 HE1 PHE A 75 11.190 -3.481 -0.081 1.00 0.00 H new ATOM 0 HE2 PHE A 75 7.029 -3.534 -1.170 1.00 0.00 H new ATOM 0 HZ PHE A 75 9.374 -2.858 -1.653 1.00 0.00 H new ATOM 1123 N LYS A 76 9.557 -9.872 2.486 1.00 0.00 N ATOM 1124 CA LYS A 76 9.715 -11.064 3.303 1.00 0.00 C ATOM 1125 C LYS A 76 10.930 -10.939 4.232 1.00 0.00 C ATOM 1126 O LYS A 76 11.255 -9.858 4.728 1.00 0.00 O ATOM 1127 CB LYS A 76 9.839 -12.282 2.378 1.00 0.00 C ATOM 1128 CG LYS A 76 9.172 -13.556 2.924 1.00 0.00 C ATOM 1129 CD LYS A 76 7.808 -13.777 2.254 1.00 0.00 C ATOM 1130 CE LYS A 76 7.895 -14.501 0.896 1.00 0.00 C ATOM 1131 NZ LYS A 76 8.851 -13.899 -0.067 1.00 0.00 N ATOM 0 H LYS A 76 9.803 -10.021 1.507 1.00 0.00 H new ATOM 0 HA LYS A 76 8.841 -11.187 3.943 1.00 0.00 H new ATOM 0 HB2 LYS A 76 9.396 -12.038 1.412 1.00 0.00 H new ATOM 0 HB3 LYS A 76 10.895 -12.485 2.202 1.00 0.00 H new ATOM 0 HG2 LYS A 76 9.816 -14.417 2.744 1.00 0.00 H new ATOM 0 HG3 LYS A 76 9.045 -13.473 4.003 1.00 0.00 H new ATOM 0 HD2 LYS A 76 7.173 -14.356 2.925 1.00 0.00 H new ATOM 0 HD3 LYS A 76 7.323 -12.812 2.111 1.00 0.00 H new ATOM 0 HE2 LYS A 76 8.180 -15.538 1.070 1.00 0.00 H new ATOM 0 HE3 LYS A 76 6.904 -14.515 0.443 1.00 0.00 H new ATOM 0 HZ1 LYS A 76 8.679 -14.288 -1.016 1.00 0.00 H new ATOM 0 HZ2 LYS A 76 8.720 -12.867 -0.087 1.00 0.00 H new ATOM 0 HZ3 LYS A 76 9.824 -14.119 0.227 1.00 0.00 H new ATOM 1145 N LYS A 77 11.533 -12.084 4.539 1.00 0.00 N ATOM 1146 CA LYS A 77 12.538 -12.398 5.500 1.00 0.00 C ATOM 1147 C LYS A 77 12.621 -13.926 5.481 1.00 0.00 C ATOM 1148 O LYS A 77 13.627 -14.464 5.986 1.00 0.00 O ATOM 1149 CB LYS A 77 12.047 -11.903 6.844 1.00 0.00 C ATOM 1150 CG LYS A 77 10.571 -12.199 7.174 1.00 0.00 C ATOM 1151 CD LYS A 77 10.104 -11.417 8.409 1.00 0.00 C ATOM 1152 CE LYS A 77 10.352 -9.898 8.336 1.00 0.00 C ATOM 1153 NZ LYS A 77 9.921 -9.283 7.063 1.00 0.00 N ATOM 1154 OXT LYS A 77 11.644 -14.513 4.952 1.00 0.00 O ATOM 0 H LYS A 77 11.272 -12.928 4.029 1.00 0.00 H new ATOM 0 HA LYS A 77 13.510 -11.948 5.299 1.00 0.00 H new ATOM 0 HB2 LYS A 77 12.669 -12.347 7.622 1.00 0.00 H new ATOM 0 HB3 LYS A 77 12.200 -10.825 6.890 1.00 0.00 H new ATOM 0 HG2 LYS A 77 9.947 -11.939 6.319 1.00 0.00 H new ATOM 0 HG3 LYS A 77 10.443 -13.267 7.348 1.00 0.00 H new ATOM 0 HD2 LYS A 77 9.038 -11.592 8.552 1.00 0.00 H new ATOM 0 HD3 LYS A 77 10.612 -11.813 9.288 1.00 0.00 H new ATOM 0 HE2 LYS A 77 9.826 -9.414 9.159 1.00 0.00 H new ATOM 0 HE3 LYS A 77 11.415 -9.706 8.480 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 10.008 -8.249 7.130 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 10.521 -9.631 6.288 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 8.930 -9.535 6.873 1.00 0.00 H new TER 1168 LYS A 77 HETATM 1169 FE1 F3S A 78 -0.652 4.694 -4.985 1.00 0.00 FE HETATM 1170 FE3 F3S A 78 -2.184 5.651 -3.109 1.00 0.00 FE HETATM 1171 FE4 F3S A 78 0.335 5.862 -2.843 1.00 0.00 FE HETATM 1172 S1 F3S A 78 -2.446 5.974 -5.170 1.00 0.00 S HETATM 1173 S2 F3S A 78 1.058 6.249 -4.924 1.00 0.00 S HETATM 1174 S3 F3S A 78 -0.747 4.034 -2.824 1.00 0.00 S HETATM 1175 S4 F3S A 78 -1.032 7.602 -2.498 1.00 0.00 S HETATM 1176 FE1 SF4 A 79 3.040 3.723 7.053 1.00 0.00 FE HETATM 1177 FE2 SF4 A 79 1.573 1.711 7.563 1.00 0.00 FE HETATM 1178 FE3 SF4 A 79 0.966 3.947 8.517 1.00 0.00 FE HETATM 1179 FE4 SF4 A 79 0.634 3.494 6.080 1.00 0.00 FE HETATM 1180 S1 SF4 A 79 -0.458 2.470 7.545 1.00 0.00 S HETATM 1181 S2 SF4 A 79 1.462 5.248 7.002 1.00 0.00 S HETATM 1182 S3 SF4 A 79 2.315 2.166 5.567 1.00 0.00 S HETATM 1183 S4 SF4 A 79 2.683 2.714 9.054 1.00 0.00 S