USER MOD reduce.3.24.130724 H: found=0, std=0, add=354, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 350 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 NoAdj-H: A 14 HIS HD1 : A 14 HIS ND1 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 37 HIS HD1 : A 37 HIS ND1 : A 401 ZNZN :(H bumps) USER MOD NoAdj-H: A 42 HIS HD1 : A 42 HIS ND1 : A 401 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 15:sc= 0.621 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot -55:sc= 0.0992 USER MOD Single : A 9 SER OG : rot 180:sc=-0.00453 USER MOD Single : A 13 GLN : amide:sc= -0.0344 K(o=-0.034,f=-1.4) USER MOD Single : A 15 HIS : no HD1:sc= 0 X(o=0,f=-0.00095) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= -2.57 X(o=-2.6,f=-2.9) USER MOD Single : A 36 SER OG : rot -16:sc= 0.426 USER MOD Single : A 38 THR OG1 : rot -86:sc= 1.28 USER MOD Single : A 39 HIS : no HD1:sc=-0.00541 X(o=-0.0054,f=0) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 51 SER OG : rot 48:sc= 1.07 USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.272 -4.713 23.820 1.00 0.00 N ATOM 2 CA GLY A 1 -12.429 -5.378 23.251 1.00 0.00 C ATOM 3 C GLY A 1 -12.270 -5.653 21.769 1.00 0.00 C ATOM 4 O GLY A 1 -12.014 -4.739 20.985 1.00 0.00 O ATOM 0 H1 GLY A 1 -11.431 -4.548 24.834 1.00 0.00 H new ATOM 0 H2 GLY A 1 -10.431 -5.311 23.694 1.00 0.00 H new ATOM 0 H3 GLY A 1 -11.124 -3.802 23.340 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -12.598 -6.318 23.776 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -13.313 -4.761 23.410 1.00 0.00 H new ATOM 8 N SER A 2 -12.418 -6.916 21.384 1.00 0.00 N ATOM 9 CA SER A 2 -12.284 -7.310 19.986 1.00 0.00 C ATOM 10 C SER A 2 -13.520 -8.070 19.514 1.00 0.00 C ATOM 11 O SER A 2 -13.581 -9.296 19.604 1.00 0.00 O ATOM 12 CB SER A 2 -11.036 -8.176 19.796 1.00 0.00 C ATOM 13 OG SER A 2 -9.857 -7.393 19.869 1.00 0.00 O ATOM 0 H SER A 2 -12.631 -7.684 22.020 1.00 0.00 H new ATOM 0 HA SER A 2 -12.185 -6.405 19.387 1.00 0.00 H new ATOM 0 HB2 SER A 2 -11.009 -8.953 20.560 1.00 0.00 H new ATOM 0 HB3 SER A 2 -11.083 -8.680 18.831 1.00 0.00 H new ATOM 0 HG SER A 2 -9.074 -7.969 19.746 1.00 0.00 H new ATOM 19 N SER A 3 -14.504 -7.331 19.011 1.00 0.00 N ATOM 20 CA SER A 3 -15.741 -7.933 18.528 1.00 0.00 C ATOM 21 C SER A 3 -16.251 -7.206 17.287 1.00 0.00 C ATOM 22 O SER A 3 -16.489 -6.000 17.315 1.00 0.00 O ATOM 23 CB SER A 3 -16.809 -7.905 19.624 1.00 0.00 C ATOM 24 OG SER A 3 -17.300 -6.591 19.823 1.00 0.00 O ATOM 0 H SER A 3 -14.468 -6.315 18.927 1.00 0.00 H new ATOM 0 HA SER A 3 -15.531 -8.969 18.261 1.00 0.00 H new ATOM 0 HB2 SER A 3 -17.631 -8.567 19.352 1.00 0.00 H new ATOM 0 HB3 SER A 3 -16.389 -8.285 20.555 1.00 0.00 H new ATOM 0 HG SER A 3 -17.032 -6.024 19.070 1.00 0.00 H new ATOM 30 N GLY A 4 -16.415 -7.952 16.198 1.00 0.00 N ATOM 31 CA GLY A 4 -16.895 -7.362 14.962 1.00 0.00 C ATOM 32 C GLY A 4 -16.121 -6.119 14.573 1.00 0.00 C ATOM 33 O GLY A 4 -16.616 -5.001 14.716 1.00 0.00 O ATOM 0 H GLY A 4 -16.224 -8.953 16.150 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -16.822 -8.097 14.160 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -17.950 -7.110 15.069 1.00 0.00 H new ATOM 37 N SER A 5 -14.901 -6.312 14.082 1.00 0.00 N ATOM 38 CA SER A 5 -14.054 -5.197 13.678 1.00 0.00 C ATOM 39 C SER A 5 -14.035 -5.052 12.159 1.00 0.00 C ATOM 40 O SER A 5 -14.292 -6.010 11.430 1.00 0.00 O ATOM 41 CB SER A 5 -12.629 -5.394 14.200 1.00 0.00 C ATOM 42 OG SER A 5 -12.623 -5.589 15.603 1.00 0.00 O ATOM 0 H SER A 5 -14.477 -7.231 13.954 1.00 0.00 H new ATOM 0 HA SER A 5 -14.468 -4.285 14.108 1.00 0.00 H new ATOM 0 HB2 SER A 5 -12.174 -6.254 13.708 1.00 0.00 H new ATOM 0 HB3 SER A 5 -12.022 -4.524 13.948 1.00 0.00 H new ATOM 0 HG SER A 5 -11.701 -5.714 15.912 1.00 0.00 H new ATOM 48 N SER A 6 -13.730 -3.846 11.689 1.00 0.00 N ATOM 49 CA SER A 6 -13.681 -3.573 10.258 1.00 0.00 C ATOM 50 C SER A 6 -12.238 -3.487 9.770 1.00 0.00 C ATOM 51 O SER A 6 -11.893 -2.621 8.967 1.00 0.00 O ATOM 52 CB SER A 6 -14.418 -2.271 9.940 1.00 0.00 C ATOM 53 OG SER A 6 -14.714 -2.176 8.558 1.00 0.00 O ATOM 0 H SER A 6 -13.513 -3.043 12.279 1.00 0.00 H new ATOM 0 HA SER A 6 -14.173 -4.396 9.739 1.00 0.00 H new ATOM 0 HB2 SER A 6 -15.342 -2.222 10.517 1.00 0.00 H new ATOM 0 HB3 SER A 6 -13.807 -1.421 10.243 1.00 0.00 H new ATOM 0 HG SER A 6 -13.890 -2.282 8.039 1.00 0.00 H new ATOM 59 N GLY A 7 -11.399 -4.393 10.262 1.00 0.00 N ATOM 60 CA GLY A 7 -10.003 -4.403 9.865 1.00 0.00 C ATOM 61 C GLY A 7 -9.532 -5.778 9.433 1.00 0.00 C ATOM 62 O GLY A 7 -10.085 -6.791 9.859 1.00 0.00 O ATOM 0 H GLY A 7 -11.661 -5.120 10.928 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -9.856 -3.698 9.046 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.390 -4.057 10.697 1.00 0.00 H new ATOM 66 N GLU A 8 -8.509 -5.812 8.585 1.00 0.00 N ATOM 67 CA GLU A 8 -7.967 -7.073 8.093 1.00 0.00 C ATOM 68 C GLU A 8 -6.650 -7.407 8.788 1.00 0.00 C ATOM 69 O GLU A 8 -6.258 -8.571 8.874 1.00 0.00 O ATOM 70 CB GLU A 8 -7.755 -7.008 6.579 1.00 0.00 C ATOM 71 CG GLU A 8 -9.004 -7.330 5.776 1.00 0.00 C ATOM 72 CD GLU A 8 -10.121 -6.331 6.007 1.00 0.00 C ATOM 73 OE1 GLU A 8 -9.816 -5.140 6.225 1.00 0.00 O ATOM 74 OE2 GLU A 8 -11.300 -6.741 5.969 1.00 0.00 O ATOM 0 H GLU A 8 -8.039 -4.981 8.225 1.00 0.00 H new ATOM 0 HA GLU A 8 -8.687 -7.860 8.318 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -7.408 -6.010 6.312 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -6.965 -7.705 6.301 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -8.754 -7.351 4.715 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -9.354 -8.328 6.040 1.00 0.00 H new ATOM 81 N SER A 9 -5.971 -6.377 9.283 1.00 0.00 N ATOM 82 CA SER A 9 -4.696 -6.559 9.966 1.00 0.00 C ATOM 83 C SER A 9 -4.382 -5.361 10.857 1.00 0.00 C ATOM 84 O SER A 9 -4.832 -4.244 10.598 1.00 0.00 O ATOM 85 CB SER A 9 -3.572 -6.761 8.949 1.00 0.00 C ATOM 86 OG SER A 9 -3.505 -5.675 8.040 1.00 0.00 O ATOM 0 H SER A 9 -6.283 -5.408 9.224 1.00 0.00 H new ATOM 0 HA SER A 9 -4.772 -7.447 10.593 1.00 0.00 H new ATOM 0 HB2 SER A 9 -2.620 -6.863 9.470 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.736 -7.689 8.401 1.00 0.00 H new ATOM 0 HG SER A 9 -2.777 -5.827 7.401 1.00 0.00 H new ATOM 92 N LEU A 10 -3.606 -5.601 11.908 1.00 0.00 N ATOM 93 CA LEU A 10 -3.229 -4.542 12.839 1.00 0.00 C ATOM 94 C LEU A 10 -1.765 -4.672 13.248 1.00 0.00 C ATOM 95 O LEU A 10 -1.255 -5.778 13.426 1.00 0.00 O ATOM 96 CB LEU A 10 -4.122 -4.586 14.080 1.00 0.00 C ATOM 97 CG LEU A 10 -5.627 -4.673 13.821 1.00 0.00 C ATOM 98 CD1 LEU A 10 -6.344 -5.258 15.028 1.00 0.00 C ATOM 99 CD2 LEU A 10 -6.189 -3.300 13.480 1.00 0.00 C ATOM 0 H LEU A 10 -3.225 -6.519 12.137 1.00 0.00 H new ATOM 0 HA LEU A 10 -3.363 -3.585 12.335 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.827 -5.444 14.685 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -3.927 -3.694 14.675 1.00 0.00 H new ATOM 0 HG LEU A 10 -5.792 -5.334 12.970 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -7.414 -5.312 14.825 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -5.962 -6.259 15.228 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -6.171 -4.623 15.897 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -7.261 -3.380 13.299 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -6.012 -2.618 14.311 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -5.697 -2.918 12.585 1.00 0.00 H new ATOM 111 N CYS A 11 -1.095 -3.534 13.396 1.00 0.00 N ATOM 112 CA CYS A 11 0.310 -3.518 13.786 1.00 0.00 C ATOM 113 C CYS A 11 0.571 -4.506 14.919 1.00 0.00 C ATOM 114 O CYS A 11 -0.138 -4.537 15.925 1.00 0.00 O ATOM 115 CB CYS A 11 0.726 -2.110 14.216 1.00 0.00 C ATOM 116 SG CYS A 11 2.476 -1.721 13.892 1.00 0.00 S ATOM 0 H CYS A 11 -1.503 -2.610 13.252 1.00 0.00 H new ATOM 0 HA CYS A 11 0.904 -3.817 12.923 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.101 -1.383 13.697 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.530 -1.994 15.282 1.00 0.00 H new ATOM 121 N PRO A 12 1.613 -5.334 14.754 1.00 0.00 N ATOM 122 CA PRO A 12 1.993 -6.338 15.752 1.00 0.00 C ATOM 123 C PRO A 12 2.567 -5.709 17.017 1.00 0.00 C ATOM 124 O PRO A 12 2.830 -6.401 18.000 1.00 0.00 O ATOM 125 CB PRO A 12 3.062 -7.166 15.034 1.00 0.00 C ATOM 126 CG PRO A 12 3.633 -6.243 14.014 1.00 0.00 C ATOM 127 CD PRO A 12 2.502 -5.353 13.580 1.00 0.00 C ATOM 0 HA PRO A 12 1.137 -6.923 16.088 1.00 0.00 H new ATOM 0 HB2 PRO A 12 3.828 -7.512 15.728 1.00 0.00 H new ATOM 0 HB3 PRO A 12 2.630 -8.052 14.569 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.452 -5.657 14.433 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.038 -6.799 13.169 1.00 0.00 H new ATOM 0 HD2 PRO A 12 2.853 -4.353 13.325 1.00 0.00 H new ATOM 0 HD3 PRO A 12 1.996 -5.747 12.699 1.00 0.00 H new ATOM 135 N GLN A 13 2.759 -4.394 16.984 1.00 0.00 N ATOM 136 CA GLN A 13 3.302 -3.673 18.129 1.00 0.00 C ATOM 137 C GLN A 13 2.340 -2.584 18.594 1.00 0.00 C ATOM 138 O GLN A 13 2.135 -2.393 19.793 1.00 0.00 O ATOM 139 CB GLN A 13 4.656 -3.056 17.774 1.00 0.00 C ATOM 140 CG GLN A 13 5.834 -3.981 18.036 1.00 0.00 C ATOM 141 CD GLN A 13 7.155 -3.240 18.102 1.00 0.00 C ATOM 142 OE1 GLN A 13 7.203 -2.020 17.948 1.00 0.00 O ATOM 143 NE2 GLN A 13 8.236 -3.976 18.332 1.00 0.00 N ATOM 0 H GLN A 13 2.547 -3.807 16.177 1.00 0.00 H new ATOM 0 HA GLN A 13 3.437 -4.385 18.944 1.00 0.00 H new ATOM 0 HB2 GLN A 13 4.653 -2.775 16.721 1.00 0.00 H new ATOM 0 HB3 GLN A 13 4.790 -2.139 18.348 1.00 0.00 H new ATOM 0 HG2 GLN A 13 5.672 -4.512 18.974 1.00 0.00 H new ATOM 0 HG3 GLN A 13 5.883 -4.733 17.248 1.00 0.00 H new ATOM 0 HE21 GLN A 13 8.150 -4.985 18.454 1.00 0.00 H new ATOM 0 HE22 GLN A 13 9.153 -3.532 18.387 1.00 0.00 H new ATOM 152 N HIS A 14 1.753 -1.873 17.637 1.00 0.00 N ATOM 153 CA HIS A 14 0.812 -0.803 17.948 1.00 0.00 C ATOM 154 C HIS A 14 -0.616 -1.335 18.007 1.00 0.00 C ATOM 155 O HIS A 14 -1.506 -0.695 18.569 1.00 0.00 O ATOM 156 CB HIS A 14 0.911 0.311 16.905 1.00 0.00 C ATOM 157 CG HIS A 14 2.235 1.011 16.900 1.00 0.00 C ATOM 158 ND1 HIS A 14 3.110 0.957 15.836 1.00 0.00 N ATOM 159 CD2 HIS A 14 2.831 1.786 17.836 1.00 0.00 C ATOM 160 CE1 HIS A 14 4.188 1.667 16.119 1.00 0.00 C ATOM 161 NE2 HIS A 14 4.043 2.181 17.327 1.00 0.00 N ATOM 0 H HIS A 14 1.912 -2.018 16.640 1.00 0.00 H new ATOM 0 HA HIS A 14 1.071 -0.399 18.927 1.00 0.00 H new ATOM 0 HB2 HIS A 14 0.729 -0.111 15.917 1.00 0.00 H new ATOM 0 HB3 HIS A 14 0.124 1.042 17.090 1.00 0.00 H new ATOM 0 HD2 HIS A 14 2.428 2.045 18.804 1.00 0.00 H new ATOM 0 HE1 HIS A 14 5.042 1.804 15.473 1.00 0.00 H new ATOM 0 HE2 HIS A 14 4.721 2.775 17.804 1.00 0.00 H new ATOM 169 N HIS A 15 -0.829 -2.510 17.423 1.00 0.00 N ATOM 170 CA HIS A 15 -2.150 -3.129 17.409 1.00 0.00 C ATOM 171 C HIS A 15 -3.196 -2.164 16.858 1.00 0.00 C ATOM 172 O HIS A 15 -4.307 -2.077 17.379 1.00 0.00 O ATOM 173 CB HIS A 15 -2.542 -3.575 18.818 1.00 0.00 C ATOM 174 CG HIS A 15 -1.623 -4.607 19.397 1.00 0.00 C ATOM 175 ND1 HIS A 15 -1.154 -4.554 20.692 1.00 0.00 N ATOM 176 CD2 HIS A 15 -1.089 -5.723 18.850 1.00 0.00 C ATOM 177 CE1 HIS A 15 -0.369 -5.593 20.916 1.00 0.00 C ATOM 178 NE2 HIS A 15 -0.313 -6.318 19.814 1.00 0.00 N ATOM 0 H HIS A 15 -0.104 -3.053 16.953 1.00 0.00 H new ATOM 0 HA HIS A 15 -2.109 -4.002 16.758 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -2.558 -2.705 19.474 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -3.556 -3.975 18.795 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -1.244 -6.080 17.842 1.00 0.00 H new ATOM 0 HE1 HIS A 15 0.140 -5.812 21.843 1.00 0.00 H new ATOM 0 HE2 HIS A 15 0.220 -7.180 19.698 1.00 0.00 H new ATOM 186 N GLU A 16 -2.831 -1.442 15.804 1.00 0.00 N ATOM 187 CA GLU A 16 -3.738 -0.483 15.185 1.00 0.00 C ATOM 188 C GLU A 16 -3.896 -0.767 13.694 1.00 0.00 C ATOM 189 O GLU A 16 -3.000 -1.323 13.059 1.00 0.00 O ATOM 190 CB GLU A 16 -3.226 0.944 15.392 1.00 0.00 C ATOM 191 CG GLU A 16 -3.686 1.572 16.697 1.00 0.00 C ATOM 192 CD GLU A 16 -5.195 1.576 16.843 1.00 0.00 C ATOM 193 OE1 GLU A 16 -5.878 2.095 15.935 1.00 0.00 O ATOM 194 OE2 GLU A 16 -5.693 1.059 17.865 1.00 0.00 O ATOM 0 H GLU A 16 -1.914 -1.503 15.361 1.00 0.00 H new ATOM 0 HA GLU A 16 -4.713 -0.584 15.662 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -2.136 0.937 15.366 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -3.561 1.565 14.561 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -3.245 1.028 17.533 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -3.317 2.596 16.753 1.00 0.00 H new ATOM 201 N ALA A 17 -5.042 -0.381 13.142 1.00 0.00 N ATOM 202 CA ALA A 17 -5.317 -0.592 11.726 1.00 0.00 C ATOM 203 C ALA A 17 -4.085 -0.296 10.877 1.00 0.00 C ATOM 204 O ALA A 17 -3.428 0.730 11.056 1.00 0.00 O ATOM 205 CB ALA A 17 -6.487 0.272 11.282 1.00 0.00 C ATOM 0 H ALA A 17 -5.795 0.079 13.654 1.00 0.00 H new ATOM 0 HA ALA A 17 -5.579 -1.640 11.584 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -6.682 0.105 10.223 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -7.373 0.009 11.860 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -6.246 1.322 11.445 1.00 0.00 H new ATOM 211 N LEU A 18 -3.778 -1.200 9.954 1.00 0.00 N ATOM 212 CA LEU A 18 -2.623 -1.036 9.077 1.00 0.00 C ATOM 213 C LEU A 18 -3.047 -0.497 7.715 1.00 0.00 C ATOM 214 O LEU A 18 -3.237 -1.258 6.766 1.00 0.00 O ATOM 215 CB LEU A 18 -1.894 -2.370 8.906 1.00 0.00 C ATOM 216 CG LEU A 18 -1.248 -2.948 10.166 1.00 0.00 C ATOM 217 CD1 LEU A 18 -0.796 -4.379 9.925 1.00 0.00 C ATOM 218 CD2 LEU A 18 -0.076 -2.084 10.608 1.00 0.00 C ATOM 0 H LEU A 18 -4.312 -2.054 9.793 1.00 0.00 H new ATOM 0 HA LEU A 18 -1.947 -0.316 9.538 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -2.603 -3.101 8.517 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -1.119 -2.244 8.150 1.00 0.00 H new ATOM 0 HG LEU A 18 -1.991 -2.953 10.963 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -0.339 -4.774 10.832 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -1.656 -4.992 9.656 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -0.068 -4.399 9.114 1.00 0.00 H new ATOM 0 HD21 LEU A 18 0.372 -2.510 11.506 1.00 0.00 H new ATOM 0 HD22 LEU A 18 0.669 -2.047 9.813 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -0.428 -1.075 10.822 1.00 0.00 H new ATOM 230 N SER A 19 -3.192 0.821 7.625 1.00 0.00 N ATOM 231 CA SER A 19 -3.595 1.463 6.378 1.00 0.00 C ATOM 232 C SER A 19 -2.381 2.003 5.628 1.00 0.00 C ATOM 233 O SER A 19 -2.472 3.002 4.914 1.00 0.00 O ATOM 234 CB SER A 19 -4.581 2.598 6.660 1.00 0.00 C ATOM 235 OG SER A 19 -5.755 2.110 7.286 1.00 0.00 O ATOM 0 H SER A 19 -3.037 1.466 8.400 1.00 0.00 H new ATOM 0 HA SER A 19 -4.083 0.714 5.753 1.00 0.00 H new ATOM 0 HB2 SER A 19 -4.108 3.344 7.298 1.00 0.00 H new ATOM 0 HB3 SER A 19 -4.843 3.097 5.727 1.00 0.00 H new ATOM 0 HG SER A 19 -6.368 2.855 7.457 1.00 0.00 H new ATOM 241 N LEU A 20 -1.245 1.335 5.796 1.00 0.00 N ATOM 242 CA LEU A 20 -0.011 1.746 5.135 1.00 0.00 C ATOM 243 C LEU A 20 0.804 0.533 4.700 1.00 0.00 C ATOM 244 O LEU A 20 0.395 -0.610 4.908 1.00 0.00 O ATOM 245 CB LEU A 20 0.822 2.627 6.069 1.00 0.00 C ATOM 246 CG LEU A 20 0.515 4.124 6.030 1.00 0.00 C ATOM 247 CD1 LEU A 20 1.302 4.858 7.105 1.00 0.00 C ATOM 248 CD2 LEU A 20 0.824 4.696 4.655 1.00 0.00 C ATOM 0 H LEU A 20 -1.153 0.507 6.384 1.00 0.00 H new ATOM 0 HA LEU A 20 -0.277 2.319 4.247 1.00 0.00 H new ATOM 0 HB2 LEU A 20 0.681 2.274 7.091 1.00 0.00 H new ATOM 0 HB3 LEU A 20 1.875 2.486 5.826 1.00 0.00 H new ATOM 0 HG LEU A 20 -0.548 4.263 6.228 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.071 5.922 7.062 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.031 4.467 8.086 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.369 4.711 6.939 1.00 0.00 H new ATOM 0 HD21 LEU A 20 0.599 5.763 4.646 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.879 4.545 4.427 1.00 0.00 H new ATOM 0 HD23 LEU A 20 0.215 4.191 3.905 1.00 0.00 H new ATOM 260 N PHE A 21 1.961 0.789 4.098 1.00 0.00 N ATOM 261 CA PHE A 21 2.835 -0.283 3.635 1.00 0.00 C ATOM 262 C PHE A 21 4.204 0.264 3.242 1.00 0.00 C ATOM 263 O PHE A 21 4.307 1.209 2.459 1.00 0.00 O ATOM 264 CB PHE A 21 2.202 -1.008 2.445 1.00 0.00 C ATOM 265 CG PHE A 21 2.982 -2.209 1.992 1.00 0.00 C ATOM 266 CD1 PHE A 21 2.891 -3.410 2.677 1.00 0.00 C ATOM 267 CD2 PHE A 21 3.806 -2.137 0.880 1.00 0.00 C ATOM 268 CE1 PHE A 21 3.607 -4.517 2.262 1.00 0.00 C ATOM 269 CE2 PHE A 21 4.524 -3.240 0.460 1.00 0.00 C ATOM 270 CZ PHE A 21 4.425 -4.432 1.152 1.00 0.00 C ATOM 0 H PHE A 21 2.315 1.729 3.919 1.00 0.00 H new ATOM 0 HA PHE A 21 2.967 -0.990 4.454 1.00 0.00 H new ATOM 0 HB2 PHE A 21 1.193 -1.320 2.715 1.00 0.00 H new ATOM 0 HB3 PHE A 21 2.108 -0.310 1.613 1.00 0.00 H new ATOM 0 HD1 PHE A 21 2.253 -3.482 3.545 1.00 0.00 H new ATOM 0 HD2 PHE A 21 3.888 -1.208 0.336 1.00 0.00 H new ATOM 0 HE1 PHE A 21 3.527 -5.447 2.805 1.00 0.00 H new ATOM 0 HE2 PHE A 21 5.162 -3.171 -0.409 1.00 0.00 H new ATOM 0 HZ PHE A 21 4.986 -5.295 0.826 1.00 0.00 H new ATOM 280 N CYS A 22 5.255 -0.336 3.791 1.00 0.00 N ATOM 281 CA CYS A 22 6.618 0.089 3.500 1.00 0.00 C ATOM 282 C CYS A 22 7.231 -0.766 2.395 1.00 0.00 C ATOM 283 O CYS A 22 7.285 -1.992 2.502 1.00 0.00 O ATOM 284 CB CYS A 22 7.481 0.007 4.761 1.00 0.00 C ATOM 285 SG CYS A 22 9.175 0.640 4.546 1.00 0.00 S ATOM 0 H CYS A 22 5.188 -1.119 4.441 1.00 0.00 H new ATOM 0 HA CYS A 22 6.583 1.123 3.158 1.00 0.00 H new ATOM 0 HB2 CYS A 22 6.994 0.568 5.559 1.00 0.00 H new ATOM 0 HB3 CYS A 22 7.532 -1.032 5.087 1.00 0.00 H new ATOM 290 N TYR A 23 7.692 -0.112 1.335 1.00 0.00 N ATOM 291 CA TYR A 23 8.299 -0.812 0.210 1.00 0.00 C ATOM 292 C TYR A 23 9.633 -1.435 0.611 1.00 0.00 C ATOM 293 O TYR A 23 9.834 -2.640 0.468 1.00 0.00 O ATOM 294 CB TYR A 23 8.505 0.148 -0.964 1.00 0.00 C ATOM 295 CG TYR A 23 7.341 0.182 -1.928 1.00 0.00 C ATOM 296 CD1 TYR A 23 7.225 -0.760 -2.943 1.00 0.00 C ATOM 297 CD2 TYR A 23 6.357 1.158 -1.826 1.00 0.00 C ATOM 298 CE1 TYR A 23 6.164 -0.732 -3.827 1.00 0.00 C ATOM 299 CE2 TYR A 23 5.291 1.193 -2.705 1.00 0.00 C ATOM 300 CZ TYR A 23 5.199 0.246 -3.703 1.00 0.00 C ATOM 301 OH TYR A 23 4.140 0.278 -4.581 1.00 0.00 O ATOM 0 H TYR A 23 7.657 0.902 1.231 1.00 0.00 H new ATOM 0 HA TYR A 23 7.623 -1.610 -0.096 1.00 0.00 H new ATOM 0 HB2 TYR A 23 8.674 1.152 -0.576 1.00 0.00 H new ATOM 0 HB3 TYR A 23 9.406 -0.141 -1.505 1.00 0.00 H new ATOM 0 HD1 TYR A 23 7.978 -1.528 -3.042 1.00 0.00 H new ATOM 0 HD2 TYR A 23 6.426 1.902 -1.046 1.00 0.00 H new ATOM 0 HE1 TYR A 23 6.090 -1.471 -4.611 1.00 0.00 H new ATOM 0 HE2 TYR A 23 4.534 1.958 -2.611 1.00 0.00 H new ATOM 0 HH TYR A 23 3.550 1.028 -4.355 1.00 0.00 H new ATOM 311 N GLU A 24 10.540 -0.603 1.113 1.00 0.00 N ATOM 312 CA GLU A 24 11.855 -1.072 1.535 1.00 0.00 C ATOM 313 C GLU A 24 11.738 -2.351 2.359 1.00 0.00 C ATOM 314 O GLU A 24 12.257 -3.399 1.974 1.00 0.00 O ATOM 315 CB GLU A 24 12.569 0.009 2.350 1.00 0.00 C ATOM 316 CG GLU A 24 14.024 -0.314 2.646 1.00 0.00 C ATOM 317 CD GLU A 24 14.807 0.897 3.115 1.00 0.00 C ATOM 318 OE1 GLU A 24 14.183 1.836 3.652 1.00 0.00 O ATOM 319 OE2 GLU A 24 16.044 0.905 2.945 1.00 0.00 O ATOM 0 H GLU A 24 10.389 0.398 1.237 1.00 0.00 H new ATOM 0 HA GLU A 24 12.439 -1.289 0.641 1.00 0.00 H new ATOM 0 HB2 GLU A 24 12.518 0.954 1.808 1.00 0.00 H new ATOM 0 HB3 GLU A 24 12.039 0.152 3.291 1.00 0.00 H new ATOM 0 HG2 GLU A 24 14.072 -1.091 3.409 1.00 0.00 H new ATOM 0 HG3 GLU A 24 14.492 -0.719 1.749 1.00 0.00 H new ATOM 326 N ASP A 25 11.053 -2.256 3.493 1.00 0.00 N ATOM 327 CA ASP A 25 10.867 -3.405 4.372 1.00 0.00 C ATOM 328 C ASP A 25 9.876 -4.396 3.768 1.00 0.00 C ATOM 329 O ASP A 25 10.026 -5.608 3.921 1.00 0.00 O ATOM 330 CB ASP A 25 10.377 -2.949 5.747 1.00 0.00 C ATOM 331 CG ASP A 25 11.286 -1.907 6.369 1.00 0.00 C ATOM 332 OD1 ASP A 25 12.391 -2.277 6.817 1.00 0.00 O ATOM 333 OD2 ASP A 25 10.892 -0.723 6.409 1.00 0.00 O ATOM 0 H ASP A 25 10.617 -1.396 3.825 1.00 0.00 H new ATOM 0 HA ASP A 25 11.829 -3.904 4.485 1.00 0.00 H new ATOM 0 HB2 ASP A 25 9.371 -2.540 5.654 1.00 0.00 H new ATOM 0 HB3 ASP A 25 10.310 -3.811 6.410 1.00 0.00 H new ATOM 338 N GLN A 26 8.865 -3.871 3.084 1.00 0.00 N ATOM 339 CA GLN A 26 7.849 -4.710 2.459 1.00 0.00 C ATOM 340 C GLN A 26 6.929 -5.323 3.509 1.00 0.00 C ATOM 341 O GLN A 26 6.545 -6.488 3.407 1.00 0.00 O ATOM 342 CB GLN A 26 8.509 -5.817 1.633 1.00 0.00 C ATOM 343 CG GLN A 26 7.684 -6.253 0.433 1.00 0.00 C ATOM 344 CD GLN A 26 7.516 -5.148 -0.592 1.00 0.00 C ATOM 345 OE1 GLN A 26 6.416 -4.912 -1.092 1.00 0.00 O ATOM 346 NE2 GLN A 26 8.608 -4.464 -0.910 1.00 0.00 N ATOM 0 H GLN A 26 8.727 -2.869 2.948 1.00 0.00 H new ATOM 0 HA GLN A 26 7.250 -4.082 1.799 1.00 0.00 H new ATOM 0 HB2 GLN A 26 9.483 -5.470 1.287 1.00 0.00 H new ATOM 0 HB3 GLN A 26 8.687 -6.680 2.274 1.00 0.00 H new ATOM 0 HG2 GLN A 26 8.162 -7.112 -0.039 1.00 0.00 H new ATOM 0 HG3 GLN A 26 6.702 -6.581 0.772 1.00 0.00 H new ATOM 0 HE21 GLN A 26 9.500 -4.694 -0.471 1.00 0.00 H new ATOM 0 HE22 GLN A 26 8.556 -3.709 -1.594 1.00 0.00 H new ATOM 355 N GLU A 27 6.579 -4.531 4.517 1.00 0.00 N ATOM 356 CA GLU A 27 5.704 -4.997 5.586 1.00 0.00 C ATOM 357 C GLU A 27 4.663 -3.938 5.939 1.00 0.00 C ATOM 358 O GLU A 27 5.001 -2.785 6.203 1.00 0.00 O ATOM 359 CB GLU A 27 6.524 -5.355 6.828 1.00 0.00 C ATOM 360 CG GLU A 27 7.039 -4.143 7.587 1.00 0.00 C ATOM 361 CD GLU A 27 8.332 -4.425 8.327 1.00 0.00 C ATOM 362 OE1 GLU A 27 9.163 -5.193 7.798 1.00 0.00 O ATOM 363 OE2 GLU A 27 8.513 -3.879 9.435 1.00 0.00 O ATOM 0 H GLU A 27 6.888 -3.564 4.616 1.00 0.00 H new ATOM 0 HA GLU A 27 5.185 -5.888 5.232 1.00 0.00 H new ATOM 0 HB2 GLU A 27 5.910 -5.958 7.497 1.00 0.00 H new ATOM 0 HB3 GLU A 27 7.371 -5.973 6.529 1.00 0.00 H new ATOM 0 HG2 GLU A 27 7.196 -3.321 6.888 1.00 0.00 H new ATOM 0 HG3 GLU A 27 6.281 -3.816 8.299 1.00 0.00 H new ATOM 370 N ALA A 28 3.396 -4.339 5.940 1.00 0.00 N ATOM 371 CA ALA A 28 2.306 -3.426 6.261 1.00 0.00 C ATOM 372 C ALA A 28 2.554 -2.721 7.591 1.00 0.00 C ATOM 373 O ALA A 28 2.923 -3.353 8.581 1.00 0.00 O ATOM 374 CB ALA A 28 0.983 -4.177 6.298 1.00 0.00 C ATOM 0 H ALA A 28 3.099 -5.290 5.722 1.00 0.00 H new ATOM 0 HA ALA A 28 2.259 -2.667 5.481 1.00 0.00 H new ATOM 0 HB1 ALA A 28 0.177 -3.483 6.539 1.00 0.00 H new ATOM 0 HB2 ALA A 28 0.794 -4.629 5.324 1.00 0.00 H new ATOM 0 HB3 ALA A 28 1.029 -4.958 7.057 1.00 0.00 H new ATOM 380 N VAL A 29 2.350 -1.408 7.606 1.00 0.00 N ATOM 381 CA VAL A 29 2.550 -0.617 8.814 1.00 0.00 C ATOM 382 C VAL A 29 1.350 0.281 9.089 1.00 0.00 C ATOM 383 O VAL A 29 0.461 0.423 8.248 1.00 0.00 O ATOM 384 CB VAL A 29 3.816 0.254 8.710 1.00 0.00 C ATOM 385 CG1 VAL A 29 5.037 -0.608 8.428 1.00 0.00 C ATOM 386 CG2 VAL A 29 3.644 1.317 7.635 1.00 0.00 C ATOM 0 H VAL A 29 2.046 -0.869 6.795 1.00 0.00 H new ATOM 0 HA VAL A 29 2.668 -1.321 9.637 1.00 0.00 H new ATOM 0 HB VAL A 29 3.969 0.756 9.665 1.00 0.00 H new ATOM 0 HG11 VAL A 29 5.921 0.025 8.358 1.00 0.00 H new ATOM 0 HG12 VAL A 29 5.169 -1.327 9.236 1.00 0.00 H new ATOM 0 HG13 VAL A 29 4.897 -1.141 7.487 1.00 0.00 H new ATOM 0 HG21 VAL A 29 4.548 1.923 7.575 1.00 0.00 H new ATOM 0 HG22 VAL A 29 3.465 0.836 6.673 1.00 0.00 H new ATOM 0 HG23 VAL A 29 2.796 1.954 7.886 1.00 0.00 H new ATOM 396 N CYS A 30 1.329 0.887 10.272 1.00 0.00 N ATOM 397 CA CYS A 30 0.238 1.772 10.659 1.00 0.00 C ATOM 398 C CYS A 30 0.624 3.234 10.453 1.00 0.00 C ATOM 399 O CYS A 30 1.700 3.537 9.935 1.00 0.00 O ATOM 400 CB CYS A 30 -0.144 1.536 12.122 1.00 0.00 C ATOM 401 SG CYS A 30 1.168 1.963 13.311 1.00 0.00 S ATOM 0 H CYS A 30 2.056 0.781 10.979 1.00 0.00 H new ATOM 0 HA CYS A 30 -0.620 1.548 10.025 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -1.034 2.122 12.353 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -0.410 0.487 12.252 1.00 0.00 H new ATOM 406 N LEU A 31 -0.261 4.137 10.861 1.00 0.00 N ATOM 407 CA LEU A 31 -0.014 5.568 10.722 1.00 0.00 C ATOM 408 C LEU A 31 1.078 6.028 11.682 1.00 0.00 C ATOM 409 O LEU A 31 1.775 7.009 11.421 1.00 0.00 O ATOM 410 CB LEU A 31 -1.300 6.355 10.979 1.00 0.00 C ATOM 411 CG LEU A 31 -2.012 6.065 12.300 1.00 0.00 C ATOM 412 CD1 LEU A 31 -2.740 7.303 12.798 1.00 0.00 C ATOM 413 CD2 LEU A 31 -2.981 4.902 12.140 1.00 0.00 C ATOM 0 H LEU A 31 -1.156 3.904 11.291 1.00 0.00 H new ATOM 0 HA LEU A 31 0.322 5.756 9.702 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -1.065 7.419 10.942 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -1.994 6.154 10.163 1.00 0.00 H new ATOM 0 HG LEU A 31 -1.262 5.788 13.041 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -3.241 7.077 13.739 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -2.023 8.109 12.953 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -3.479 7.612 12.059 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -3.479 4.710 13.090 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -3.726 5.150 11.384 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -2.433 4.012 11.831 1.00 0.00 H new ATOM 425 N ILE A 32 1.222 5.312 12.792 1.00 0.00 N ATOM 426 CA ILE A 32 2.231 5.645 13.790 1.00 0.00 C ATOM 427 C ILE A 32 3.629 5.282 13.300 1.00 0.00 C ATOM 428 O ILE A 32 4.578 6.048 13.472 1.00 0.00 O ATOM 429 CB ILE A 32 1.964 4.924 15.124 1.00 0.00 C ATOM 430 CG1 ILE A 32 0.591 5.315 15.674 1.00 0.00 C ATOM 431 CG2 ILE A 32 3.057 5.250 16.131 1.00 0.00 C ATOM 432 CD1 ILE A 32 -0.009 4.276 16.596 1.00 0.00 C ATOM 0 H ILE A 32 0.653 4.498 13.023 1.00 0.00 H new ATOM 0 HA ILE A 32 2.172 6.721 13.951 1.00 0.00 H new ATOM 0 HB ILE A 32 1.971 3.849 14.946 1.00 0.00 H new ATOM 0 HG12 ILE A 32 0.679 6.259 16.212 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -0.090 5.486 14.840 1.00 0.00 H new ATOM 0 HG21 ILE A 32 2.854 4.733 17.069 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.021 4.926 15.739 1.00 0.00 H new ATOM 0 HG23 ILE A 32 3.080 6.325 16.307 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -0.982 4.620 16.948 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -0.130 3.337 16.056 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.652 4.122 17.449 1.00 0.00 H new ATOM 444 N CYS A 33 3.749 4.109 12.687 1.00 0.00 N ATOM 445 CA CYS A 33 5.031 3.644 12.170 1.00 0.00 C ATOM 446 C CYS A 33 5.567 4.598 11.107 1.00 0.00 C ATOM 447 O CYS A 33 6.722 5.021 11.164 1.00 0.00 O ATOM 448 CB CYS A 33 4.887 2.238 11.583 1.00 0.00 C ATOM 449 SG CYS A 33 4.933 0.906 12.825 1.00 0.00 S ATOM 0 H CYS A 33 2.974 3.463 12.536 1.00 0.00 H new ATOM 0 HA CYS A 33 5.740 3.615 12.998 1.00 0.00 H new ATOM 0 HB2 CYS A 33 3.946 2.179 11.037 1.00 0.00 H new ATOM 0 HB3 CYS A 33 5.686 2.074 10.860 1.00 0.00 H new ATOM 454 N ALA A 34 4.721 4.933 10.139 1.00 0.00 N ATOM 455 CA ALA A 34 5.109 5.839 9.065 1.00 0.00 C ATOM 456 C ALA A 34 6.071 6.909 9.569 1.00 0.00 C ATOM 457 O ALA A 34 6.988 7.317 8.857 1.00 0.00 O ATOM 458 CB ALA A 34 3.876 6.483 8.447 1.00 0.00 C ATOM 0 H ALA A 34 3.762 4.591 10.076 1.00 0.00 H new ATOM 0 HA ALA A 34 5.624 5.257 8.300 1.00 0.00 H new ATOM 0 HB1 ALA A 34 4.180 7.157 7.646 1.00 0.00 H new ATOM 0 HB2 ALA A 34 3.225 5.708 8.041 1.00 0.00 H new ATOM 0 HB3 ALA A 34 3.338 7.045 9.210 1.00 0.00 H new ATOM 464 N ILE A 35 5.855 7.359 10.801 1.00 0.00 N ATOM 465 CA ILE A 35 6.704 8.381 11.400 1.00 0.00 C ATOM 466 C ILE A 35 8.176 7.991 11.316 1.00 0.00 C ATOM 467 O ILE A 35 8.939 8.569 10.542 1.00 0.00 O ATOM 468 CB ILE A 35 6.333 8.628 12.874 1.00 0.00 C ATOM 469 CG1 ILE A 35 4.881 9.098 12.985 1.00 0.00 C ATOM 470 CG2 ILE A 35 7.275 9.650 13.493 1.00 0.00 C ATOM 471 CD1 ILE A 35 4.267 8.848 14.345 1.00 0.00 C ATOM 0 H ILE A 35 5.100 7.032 11.403 1.00 0.00 H new ATOM 0 HA ILE A 35 6.541 9.298 10.834 1.00 0.00 H new ATOM 0 HB ILE A 35 6.435 7.691 13.421 1.00 0.00 H new ATOM 0 HG12 ILE A 35 4.835 10.165 12.765 1.00 0.00 H new ATOM 0 HG13 ILE A 35 4.284 8.590 12.227 1.00 0.00 H new ATOM 0 HG21 ILE A 35 7.000 9.814 14.535 1.00 0.00 H new ATOM 0 HG22 ILE A 35 8.299 9.279 13.442 1.00 0.00 H new ATOM 0 HG23 ILE A 35 7.202 10.590 12.946 1.00 0.00 H new ATOM 0 HD11 ILE A 35 3.238 9.206 14.351 1.00 0.00 H new ATOM 0 HD12 ILE A 35 4.281 7.779 14.560 1.00 0.00 H new ATOM 0 HD13 ILE A 35 4.840 9.378 15.106 1.00 0.00 H new ATOM 483 N SER A 36 8.568 7.006 12.118 1.00 0.00 N ATOM 484 CA SER A 36 9.950 6.540 12.136 1.00 0.00 C ATOM 485 C SER A 36 10.454 6.280 10.720 1.00 0.00 C ATOM 486 O SER A 36 11.590 6.614 10.382 1.00 0.00 O ATOM 487 CB SER A 36 10.069 5.265 12.974 1.00 0.00 C ATOM 488 OG SER A 36 9.110 4.301 12.575 1.00 0.00 O ATOM 0 H SER A 36 7.949 6.516 12.763 1.00 0.00 H new ATOM 0 HA SER A 36 10.565 7.320 12.584 1.00 0.00 H new ATOM 0 HB2 SER A 36 11.071 4.850 12.870 1.00 0.00 H new ATOM 0 HB3 SER A 36 9.931 5.505 14.028 1.00 0.00 H new ATOM 0 HG SER A 36 8.420 4.732 12.028 1.00 0.00 H new ATOM 494 N HIS A 37 9.601 5.681 9.895 1.00 0.00 N ATOM 495 CA HIS A 37 9.959 5.376 8.514 1.00 0.00 C ATOM 496 C HIS A 37 10.260 6.654 7.736 1.00 0.00 C ATOM 497 O HIS A 37 11.417 6.958 7.443 1.00 0.00 O ATOM 498 CB HIS A 37 8.830 4.603 7.832 1.00 0.00 C ATOM 499 CG HIS A 37 8.671 3.203 8.339 1.00 0.00 C ATOM 500 ND1 HIS A 37 9.401 2.139 7.854 1.00 0.00 N ATOM 501 CD2 HIS A 37 7.860 2.696 9.297 1.00 0.00 C ATOM 502 CE1 HIS A 37 9.045 1.037 8.489 1.00 0.00 C ATOM 503 NE2 HIS A 37 8.111 1.348 9.371 1.00 0.00 N ATOM 0 H HIS A 37 8.657 5.397 10.159 1.00 0.00 H new ATOM 0 HA HIS A 37 10.857 4.758 8.525 1.00 0.00 H new ATOM 0 HB2 HIS A 37 7.893 5.141 7.976 1.00 0.00 H new ATOM 0 HB3 HIS A 37 9.018 4.573 6.759 1.00 0.00 H new ATOM 0 HD2 HIS A 37 7.148 3.249 9.892 1.00 0.00 H new ATOM 0 HE1 HIS A 37 9.448 0.050 8.317 1.00 0.00 H new ATOM 0 HE2 HIS A 37 7.651 0.693 10.004 1.00 0.00 H new ATOM 511 N THR A 38 9.210 7.399 7.403 1.00 0.00 N ATOM 512 CA THR A 38 9.362 8.642 6.657 1.00 0.00 C ATOM 513 C THR A 38 10.579 9.426 7.136 1.00 0.00 C ATOM 514 O THR A 38 11.217 10.136 6.358 1.00 0.00 O ATOM 515 CB THR A 38 8.110 9.531 6.787 1.00 0.00 C ATOM 516 OG1 THR A 38 7.787 9.723 8.168 1.00 0.00 O ATOM 517 CG2 THR A 38 6.926 8.905 6.066 1.00 0.00 C ATOM 0 H THR A 38 8.246 7.163 7.638 1.00 0.00 H new ATOM 0 HA THR A 38 9.498 8.368 5.611 1.00 0.00 H new ATOM 0 HB THR A 38 8.326 10.496 6.328 1.00 0.00 H new ATOM 0 HG1 THR A 38 7.225 8.982 8.479 1.00 0.00 H new ATOM 0 HG21 THR A 38 6.054 9.550 6.171 1.00 0.00 H new ATOM 0 HG22 THR A 38 7.165 8.787 5.009 1.00 0.00 H new ATOM 0 HG23 THR A 38 6.710 7.929 6.500 1.00 0.00 H new ATOM 525 N HIS A 39 10.896 9.291 8.419 1.00 0.00 N ATOM 526 CA HIS A 39 12.039 9.986 9.001 1.00 0.00 C ATOM 527 C HIS A 39 13.351 9.384 8.506 1.00 0.00 C ATOM 528 O HIS A 39 14.292 10.107 8.178 1.00 0.00 O ATOM 529 CB HIS A 39 11.979 9.922 10.528 1.00 0.00 C ATOM 530 CG HIS A 39 11.242 11.069 11.147 1.00 0.00 C ATOM 531 ND1 HIS A 39 11.547 11.575 12.393 1.00 0.00 N ATOM 532 CD2 HIS A 39 10.208 11.810 10.684 1.00 0.00 C ATOM 533 CE1 HIS A 39 10.732 12.577 12.670 1.00 0.00 C ATOM 534 NE2 HIS A 39 9.910 12.740 11.649 1.00 0.00 N ATOM 0 H HIS A 39 10.378 8.707 9.076 1.00 0.00 H new ATOM 0 HA HIS A 39 11.997 11.029 8.687 1.00 0.00 H new ATOM 0 HB2 HIS A 39 11.499 8.990 10.826 1.00 0.00 H new ATOM 0 HB3 HIS A 39 12.995 9.898 10.923 1.00 0.00 H new ATOM 0 HD2 HIS A 39 9.710 11.692 9.733 1.00 0.00 H new ATOM 0 HE1 HIS A 39 10.737 13.163 13.577 1.00 0.00 H new ATOM 0 HE2 HIS A 39 9.173 13.443 11.587 1.00 0.00 H new ATOM 542 N ARG A 40 13.405 8.057 8.455 1.00 0.00 N ATOM 543 CA ARG A 40 14.602 7.358 8.002 1.00 0.00 C ATOM 544 C ARG A 40 14.685 7.355 6.478 1.00 0.00 C ATOM 545 O ARG A 40 15.517 6.661 5.894 1.00 0.00 O ATOM 546 CB ARG A 40 14.609 5.922 8.527 1.00 0.00 C ATOM 547 CG ARG A 40 14.841 5.822 10.026 1.00 0.00 C ATOM 548 CD ARG A 40 16.319 5.918 10.368 1.00 0.00 C ATOM 549 NE ARG A 40 16.536 6.191 11.786 1.00 0.00 N ATOM 550 CZ ARG A 40 16.338 7.381 12.343 1.00 0.00 C ATOM 551 NH1 ARG A 40 15.920 8.401 11.606 1.00 0.00 N ATOM 552 NH2 ARG A 40 16.557 7.552 13.641 1.00 0.00 N ATOM 0 H ARG A 40 12.634 7.444 8.722 1.00 0.00 H new ATOM 0 HA ARG A 40 15.471 7.885 8.395 1.00 0.00 H new ATOM 0 HB2 ARG A 40 13.657 5.450 8.283 1.00 0.00 H new ATOM 0 HB3 ARG A 40 15.386 5.359 8.009 1.00 0.00 H new ATOM 0 HG2 ARG A 40 14.296 6.618 10.534 1.00 0.00 H new ATOM 0 HG3 ARG A 40 14.442 4.877 10.395 1.00 0.00 H new ATOM 0 HD2 ARG A 40 16.815 4.985 10.098 1.00 0.00 H new ATOM 0 HD3 ARG A 40 16.778 6.707 9.773 1.00 0.00 H new ATOM 0 HE ARG A 40 16.857 5.427 12.381 1.00 0.00 H new ATOM 0 HH11 ARG A 40 15.749 8.273 10.608 1.00 0.00 H new ATOM 0 HH12 ARG A 40 15.769 9.313 12.037 1.00 0.00 H new ATOM 0 HH21 ARG A 40 16.878 6.770 14.212 1.00 0.00 H new ATOM 0 HH22 ARG A 40 16.405 8.466 14.068 1.00 0.00 H new ATOM 566 N ALA A 41 13.818 8.135 5.842 1.00 0.00 N ATOM 567 CA ALA A 41 13.795 8.224 4.387 1.00 0.00 C ATOM 568 C ALA A 41 13.275 6.931 3.767 1.00 0.00 C ATOM 569 O ALA A 41 13.705 6.534 2.683 1.00 0.00 O ATOM 570 CB ALA A 41 15.184 8.545 3.855 1.00 0.00 C ATOM 0 H ALA A 41 13.122 8.715 6.311 1.00 0.00 H new ATOM 0 HA ALA A 41 13.116 9.030 4.108 1.00 0.00 H new ATOM 0 HB1 ALA A 41 15.151 8.608 2.767 1.00 0.00 H new ATOM 0 HB2 ALA A 41 15.519 9.498 4.264 1.00 0.00 H new ATOM 0 HB3 ALA A 41 15.878 7.759 4.152 1.00 0.00 H new ATOM 576 N HIS A 42 12.349 6.278 4.461 1.00 0.00 N ATOM 577 CA HIS A 42 11.771 5.029 3.978 1.00 0.00 C ATOM 578 C HIS A 42 10.553 5.298 3.099 1.00 0.00 C ATOM 579 O HIS A 42 9.776 6.217 3.360 1.00 0.00 O ATOM 580 CB HIS A 42 11.377 4.135 5.154 1.00 0.00 C ATOM 581 CG HIS A 42 12.488 3.253 5.634 1.00 0.00 C ATOM 582 ND1 HIS A 42 12.341 1.895 5.826 1.00 0.00 N ATOM 583 CD2 HIS A 42 13.770 3.541 5.959 1.00 0.00 C ATOM 584 CE1 HIS A 42 13.484 1.387 6.250 1.00 0.00 C ATOM 585 NE2 HIS A 42 14.368 2.364 6.339 1.00 0.00 N ATOM 0 H HIS A 42 11.983 6.593 5.359 1.00 0.00 H new ATOM 0 HA HIS A 42 12.524 4.517 3.379 1.00 0.00 H new ATOM 0 HB2 HIS A 42 11.039 4.762 5.979 1.00 0.00 H new ATOM 0 HB3 HIS A 42 10.532 3.513 4.860 1.00 0.00 H new ATOM 0 HD2 HIS A 42 14.236 4.515 5.926 1.00 0.00 H new ATOM 0 HE1 HIS A 42 13.665 0.348 6.484 1.00 0.00 H new ATOM 0 HE2 HIS A 42 15.337 2.261 6.641 1.00 0.00 H new ATOM 593 N THR A 43 10.393 4.491 2.054 1.00 0.00 N ATOM 594 CA THR A 43 9.272 4.643 1.136 1.00 0.00 C ATOM 595 C THR A 43 8.060 3.850 1.611 1.00 0.00 C ATOM 596 O THR A 43 8.108 2.624 1.711 1.00 0.00 O ATOM 597 CB THR A 43 9.645 4.185 -0.287 1.00 0.00 C ATOM 598 OG1 THR A 43 10.844 4.840 -0.714 1.00 0.00 O ATOM 599 CG2 THR A 43 8.520 4.488 -1.265 1.00 0.00 C ATOM 0 H THR A 43 11.026 3.726 1.823 1.00 0.00 H new ATOM 0 HA THR A 43 9.023 5.704 1.115 1.00 0.00 H new ATOM 0 HB THR A 43 9.808 3.107 -0.267 1.00 0.00 H new ATOM 0 HG1 THR A 43 11.075 4.542 -1.619 1.00 0.00 H new ATOM 0 HG21 THR A 43 8.806 4.156 -2.263 1.00 0.00 H new ATOM 0 HG22 THR A 43 7.616 3.964 -0.953 1.00 0.00 H new ATOM 0 HG23 THR A 43 8.330 5.561 -1.280 1.00 0.00 H new ATOM 607 N VAL A 44 6.973 4.557 1.903 1.00 0.00 N ATOM 608 CA VAL A 44 5.747 3.919 2.367 1.00 0.00 C ATOM 609 C VAL A 44 4.522 4.526 1.693 1.00 0.00 C ATOM 610 O VAL A 44 4.414 5.745 1.559 1.00 0.00 O ATOM 611 CB VAL A 44 5.593 4.042 3.895 1.00 0.00 C ATOM 612 CG1 VAL A 44 4.269 3.445 4.348 1.00 0.00 C ATOM 613 CG2 VAL A 44 6.760 3.372 4.603 1.00 0.00 C ATOM 0 H VAL A 44 6.917 5.573 1.826 1.00 0.00 H new ATOM 0 HA VAL A 44 5.819 2.865 2.101 1.00 0.00 H new ATOM 0 HB VAL A 44 5.596 5.099 4.160 1.00 0.00 H new ATOM 0 HG11 VAL A 44 4.178 3.541 5.430 1.00 0.00 H new ATOM 0 HG12 VAL A 44 3.447 3.975 3.866 1.00 0.00 H new ATOM 0 HG13 VAL A 44 4.232 2.391 4.073 1.00 0.00 H new ATOM 0 HG21 VAL A 44 6.635 3.468 5.682 1.00 0.00 H new ATOM 0 HG22 VAL A 44 6.791 2.316 4.334 1.00 0.00 H new ATOM 0 HG23 VAL A 44 7.692 3.851 4.302 1.00 0.00 H new ATOM 623 N VAL A 45 3.600 3.668 1.269 1.00 0.00 N ATOM 624 CA VAL A 45 2.380 4.120 0.610 1.00 0.00 C ATOM 625 C VAL A 45 1.151 3.438 1.201 1.00 0.00 C ATOM 626 O VAL A 45 1.203 2.297 1.659 1.00 0.00 O ATOM 627 CB VAL A 45 2.427 3.845 -0.905 1.00 0.00 C ATOM 628 CG1 VAL A 45 3.670 4.467 -1.523 1.00 0.00 C ATOM 629 CG2 VAL A 45 2.378 2.349 -1.177 1.00 0.00 C ATOM 0 H VAL A 45 3.674 2.656 1.370 1.00 0.00 H new ATOM 0 HA VAL A 45 2.310 5.195 0.775 1.00 0.00 H new ATOM 0 HB VAL A 45 1.553 4.304 -1.367 1.00 0.00 H new ATOM 0 HG11 VAL A 45 3.686 4.262 -2.593 1.00 0.00 H new ATOM 0 HG12 VAL A 45 3.657 5.545 -1.360 1.00 0.00 H new ATOM 0 HG13 VAL A 45 4.559 4.041 -1.059 1.00 0.00 H new ATOM 0 HG21 VAL A 45 2.412 2.173 -2.252 1.00 0.00 H new ATOM 0 HG22 VAL A 45 3.232 1.865 -0.703 1.00 0.00 H new ATOM 0 HG23 VAL A 45 1.455 1.935 -0.771 1.00 0.00 H new ATOM 639 N PRO A 46 0.016 4.153 1.191 1.00 0.00 N ATOM 640 CA PRO A 46 -1.249 3.637 1.721 1.00 0.00 C ATOM 641 C PRO A 46 -1.829 2.523 0.857 1.00 0.00 C ATOM 642 O PRO A 46 -1.959 2.670 -0.359 1.00 0.00 O ATOM 643 CB PRO A 46 -2.168 4.861 1.702 1.00 0.00 C ATOM 644 CG PRO A 46 -1.607 5.739 0.636 1.00 0.00 C ATOM 645 CD PRO A 46 -0.119 5.520 0.661 1.00 0.00 C ATOM 0 HA PRO A 46 -1.125 3.195 2.710 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -3.198 4.580 1.482 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -2.175 5.366 2.668 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -2.023 5.484 -0.339 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -1.851 6.785 0.823 1.00 0.00 H new ATOM 0 HD2 PRO A 46 0.317 5.610 -0.334 1.00 0.00 H new ATOM 0 HD3 PRO A 46 0.384 6.249 1.297 1.00 0.00 H new ATOM 653 N LEU A 47 -2.175 1.408 1.492 1.00 0.00 N ATOM 654 CA LEU A 47 -2.742 0.268 0.780 1.00 0.00 C ATOM 655 C LEU A 47 -4.261 0.241 0.917 1.00 0.00 C ATOM 656 O LEU A 47 -4.986 0.415 -0.063 1.00 0.00 O ATOM 657 CB LEU A 47 -2.148 -1.037 1.313 1.00 0.00 C ATOM 658 CG LEU A 47 -0.947 -1.591 0.544 1.00 0.00 C ATOM 659 CD1 LEU A 47 0.097 -0.506 0.331 1.00 0.00 C ATOM 660 CD2 LEU A 47 -0.344 -2.778 1.280 1.00 0.00 C ATOM 0 H LEU A 47 -2.073 1.269 2.497 1.00 0.00 H new ATOM 0 HA LEU A 47 -2.493 0.370 -0.276 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -1.850 -0.880 2.350 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -2.932 -1.794 1.318 1.00 0.00 H new ATOM 0 HG LEU A 47 -1.291 -1.932 -0.433 1.00 0.00 H new ATOM 0 HD11 LEU A 47 0.944 -0.919 -0.218 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -0.341 0.313 -0.240 1.00 0.00 H new ATOM 0 HD13 LEU A 47 0.437 -0.134 1.297 1.00 0.00 H new ATOM 0 HD21 LEU A 47 0.509 -3.159 0.719 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -0.015 -2.463 2.270 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -1.093 -3.563 1.379 1.00 0.00 H new ATOM 672 N SER A 48 -4.736 0.023 2.139 1.00 0.00 N ATOM 673 CA SER A 48 -6.169 -0.029 2.404 1.00 0.00 C ATOM 674 C SER A 48 -6.917 0.991 1.550 1.00 0.00 C ATOM 675 O SER A 48 -8.069 0.778 1.175 1.00 0.00 O ATOM 676 CB SER A 48 -6.445 0.231 3.886 1.00 0.00 C ATOM 677 OG SER A 48 -6.026 -0.863 4.683 1.00 0.00 O ATOM 0 H SER A 48 -4.150 -0.120 2.961 1.00 0.00 H new ATOM 0 HA SER A 48 -6.525 -1.026 2.144 1.00 0.00 H new ATOM 0 HB2 SER A 48 -5.925 1.135 4.203 1.00 0.00 H new ATOM 0 HB3 SER A 48 -7.510 0.407 4.035 1.00 0.00 H new ATOM 0 HG SER A 48 -6.212 -0.671 5.626 1.00 0.00 H new ATOM 683 N GLY A 49 -6.251 2.101 1.246 1.00 0.00 N ATOM 684 CA GLY A 49 -6.866 3.138 0.438 1.00 0.00 C ATOM 685 C GLY A 49 -6.637 2.929 -1.046 1.00 0.00 C ATOM 686 O GLY A 49 -6.323 1.828 -1.498 1.00 0.00 O ATOM 0 H GLY A 49 -5.296 2.301 1.545 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -7.937 3.162 0.637 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -6.465 4.108 0.731 1.00 0.00 H new ATOM 690 N PRO A 50 -6.798 4.005 -1.830 1.00 0.00 N ATOM 691 CA PRO A 50 -6.613 3.960 -3.284 1.00 0.00 C ATOM 692 C PRO A 50 -5.152 3.771 -3.676 1.00 0.00 C ATOM 693 O PRO A 50 -4.249 4.268 -3.004 1.00 0.00 O ATOM 694 CB PRO A 50 -7.118 5.328 -3.748 1.00 0.00 C ATOM 695 CG PRO A 50 -6.946 6.217 -2.565 1.00 0.00 C ATOM 696 CD PRO A 50 -7.172 5.349 -1.358 1.00 0.00 C ATOM 0 HA PRO A 50 -7.140 3.120 -3.736 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -6.547 5.692 -4.603 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -8.162 5.280 -4.059 1.00 0.00 H new ATOM 0 HG2 PRO A 50 -5.948 6.656 -2.549 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -7.657 7.043 -2.591 1.00 0.00 H new ATOM 0 HD2 PRO A 50 -6.557 5.665 -0.515 1.00 0.00 H new ATOM 0 HD3 PRO A 50 -8.210 5.384 -1.026 1.00 0.00 H new ATOM 704 N SER A 51 -4.926 3.048 -4.769 1.00 0.00 N ATOM 705 CA SER A 51 -3.574 2.790 -5.249 1.00 0.00 C ATOM 706 C SER A 51 -3.212 3.738 -6.388 1.00 0.00 C ATOM 707 O SER A 51 -3.424 3.427 -7.560 1.00 0.00 O ATOM 708 CB SER A 51 -3.444 1.339 -5.717 1.00 0.00 C ATOM 709 OG SER A 51 -4.304 1.078 -6.812 1.00 0.00 O ATOM 0 H SER A 51 -5.662 2.631 -5.338 1.00 0.00 H new ATOM 0 HA SER A 51 -2.883 2.961 -4.423 1.00 0.00 H new ATOM 0 HB2 SER A 51 -2.412 1.137 -6.005 1.00 0.00 H new ATOM 0 HB3 SER A 51 -3.683 0.665 -4.894 1.00 0.00 H new ATOM 0 HG SER A 51 -4.202 1.785 -7.483 1.00 0.00 H new ATOM 715 N SER A 52 -2.664 4.897 -6.035 1.00 0.00 N ATOM 716 CA SER A 52 -2.276 5.893 -7.026 1.00 0.00 C ATOM 717 C SER A 52 -0.759 5.941 -7.182 1.00 0.00 C ATOM 718 O SER A 52 -0.052 6.473 -6.328 1.00 0.00 O ATOM 719 CB SER A 52 -2.803 7.273 -6.627 1.00 0.00 C ATOM 720 OG SER A 52 -4.205 7.357 -6.814 1.00 0.00 O ATOM 0 H SER A 52 -2.479 5.169 -5.069 1.00 0.00 H new ATOM 0 HA SER A 52 -2.714 5.608 -7.983 1.00 0.00 H new ATOM 0 HB2 SER A 52 -2.560 7.471 -5.583 1.00 0.00 H new ATOM 0 HB3 SER A 52 -2.307 8.041 -7.221 1.00 0.00 H new ATOM 0 HG SER A 52 -4.517 8.248 -6.550 1.00 0.00 H new ATOM 726 N GLY A 53 -0.265 5.380 -8.282 1.00 0.00 N ATOM 727 CA GLY A 53 1.165 5.369 -8.531 1.00 0.00 C ATOM 728 C GLY A 53 1.601 6.488 -9.456 1.00 0.00 C ATOM 729 O GLY A 53 0.792 7.364 -9.759 1.00 0.00 O ATOM 0 H GLY A 53 -0.829 4.933 -9.005 1.00 0.00 H new ATOM 0 HA2 GLY A 53 1.696 5.457 -7.583 1.00 0.00 H new ATOM 0 HA3 GLY A 53 1.447 4.411 -8.967 1.00 0.00 H new TER 733 GLY A 53 HETATM 734 ZN ZN A 201 2.781 0.563 13.802 1.00 0.00 ZN HETATM 735 ZN ZN A 401 10.383 1.310 6.247 1.00 0.00 ZN