USER MOD reduce.3.24.130724 H: found=0, std=0, add=227, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 227 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 Single : A 1 GLY N :NH3+ -115:sc= 0.0873 (180deg=0) USER MOD Single : A 5 SER OG : rot 170:sc= 0 USER MOD Single : A 10 GLN :FLIP amide:sc= 0 F(o=-0.97,f=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 MET CE :methyl 160:sc= -0.0823 (180deg=-0.537) USER MOD Single : A 18 HIS : no HD1:sc= -0.701 K(o=-0.7,f=-6.7!) USER MOD Single : A 19 SER OG : rot 180:sc= -0.28 USER MOD Single : A 32 GLN : amide:sc= -0.655 X(o=-0.65,f=-0.4) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -5.019 -11.270 -1.301 1.00 0.00 N ATOM 2 CA GLY A 1 -6.365 -10.654 -1.371 1.00 0.00 C ATOM 3 C GLY A 1 -6.289 -9.179 -1.694 1.00 0.00 C ATOM 4 O GLY A 1 -5.200 -8.604 -1.726 1.00 0.00 O ATOM 0 H1 GLY A 1 -4.917 -11.969 -2.065 1.00 0.00 H new ATOM 0 H2 GLY A 1 -4.294 -10.532 -1.407 1.00 0.00 H new ATOM 0 H3 GLY A 1 -4.901 -11.742 -0.382 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.959 -11.163 -2.130 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.878 -10.792 -0.419 1.00 0.00 H new ATOM 10 N LEU A 2 -7.438 -8.560 -1.931 1.00 0.00 N ATOM 11 CA LEU A 2 -7.485 -7.149 -2.281 1.00 0.00 C ATOM 12 C LEU A 2 -8.867 -6.563 -2.005 1.00 0.00 C ATOM 13 O LEU A 2 -9.796 -7.292 -1.651 1.00 0.00 O ATOM 14 CB LEU A 2 -7.114 -6.928 -3.757 1.00 0.00 C ATOM 15 CG LEU A 2 -8.037 -7.582 -4.795 1.00 0.00 C ATOM 16 CD1 LEU A 2 -7.852 -6.925 -6.154 1.00 0.00 C ATOM 17 CD2 LEU A 2 -7.765 -9.074 -4.908 1.00 0.00 C ATOM 0 H LEU A 2 -8.350 -9.014 -1.887 1.00 0.00 H new ATOM 0 HA LEU A 2 -6.753 -6.636 -1.657 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -7.091 -5.855 -3.947 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -6.102 -7.301 -3.915 1.00 0.00 H new ATOM 0 HG LEU A 2 -9.065 -7.442 -4.462 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -8.513 -7.399 -6.880 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -8.094 -5.865 -6.081 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -6.817 -7.040 -6.476 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -8.433 -9.510 -5.650 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -6.731 -9.233 -5.213 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -7.936 -9.549 -3.942 1.00 0.00 H new ATOM 29 N ILE A 3 -8.984 -5.244 -2.173 1.00 0.00 N ATOM 30 CA ILE A 3 -10.251 -4.531 -1.984 1.00 0.00 C ATOM 31 C ILE A 3 -10.660 -4.556 -0.509 1.00 0.00 C ATOM 32 O ILE A 3 -11.682 -5.125 -0.127 1.00 0.00 O ATOM 33 CB ILE A 3 -11.374 -5.115 -2.884 1.00 0.00 C ATOM 34 CG1 ILE A 3 -10.912 -5.129 -4.347 1.00 0.00 C ATOM 35 CG2 ILE A 3 -12.665 -4.308 -2.756 1.00 0.00 C ATOM 36 CD1 ILE A 3 -11.914 -5.750 -5.292 1.00 0.00 C ATOM 0 H ILE A 3 -8.207 -4.641 -2.443 1.00 0.00 H new ATOM 0 HA ILE A 3 -10.102 -3.494 -2.285 1.00 0.00 H new ATOM 0 HB ILE A 3 -11.578 -6.134 -2.554 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -10.710 -4.106 -4.665 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -9.972 -5.676 -4.417 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -13.431 -4.743 -3.398 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -13.005 -4.328 -1.721 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -12.481 -3.277 -3.057 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -11.520 -5.725 -6.308 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -12.098 -6.784 -4.999 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -12.848 -5.190 -5.251 1.00 0.00 H new ATOM 48 N GLU A 4 -9.828 -3.939 0.322 1.00 0.00 N ATOM 49 CA GLU A 4 -10.088 -3.862 1.753 1.00 0.00 C ATOM 50 C GLU A 4 -10.053 -2.414 2.233 1.00 0.00 C ATOM 51 O GLU A 4 -9.892 -2.151 3.425 1.00 0.00 O ATOM 52 CB GLU A 4 -9.055 -4.683 2.526 1.00 0.00 C ATOM 53 CG GLU A 4 -9.036 -6.162 2.170 1.00 0.00 C ATOM 54 CD GLU A 4 -10.235 -6.919 2.699 1.00 0.00 C ATOM 55 OE1 GLU A 4 -10.293 -7.157 3.921 1.00 0.00 O ATOM 56 OE2 GLU A 4 -11.109 -7.307 1.896 1.00 0.00 O ATOM 0 H GLU A 4 -8.964 -3.483 0.027 1.00 0.00 H new ATOM 0 HA GLU A 4 -11.082 -4.269 1.937 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -8.065 -4.265 2.343 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -9.252 -4.581 3.593 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -8.998 -6.267 1.086 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -8.126 -6.613 2.567 1.00 0.00 H new ATOM 63 N SER A 5 -10.212 -1.479 1.303 1.00 0.00 N ATOM 64 CA SER A 5 -10.159 -0.059 1.635 1.00 0.00 C ATOM 65 C SER A 5 -10.715 0.792 0.492 1.00 0.00 C ATOM 66 O SER A 5 -9.957 1.342 -0.307 1.00 0.00 O ATOM 67 CB SER A 5 -8.716 0.355 1.953 1.00 0.00 C ATOM 68 OG SER A 5 -8.658 1.675 2.475 1.00 0.00 O ATOM 0 H SER A 5 -10.378 -1.677 0.316 1.00 0.00 H new ATOM 0 HA SER A 5 -10.779 0.110 2.515 1.00 0.00 H new ATOM 0 HB2 SER A 5 -8.286 -0.342 2.673 1.00 0.00 H new ATOM 0 HB3 SER A 5 -8.110 0.293 1.049 1.00 0.00 H new ATOM 0 HG SER A 5 -7.757 1.852 2.817 1.00 0.00 H new ATOM 74 N ILE A 6 -12.046 0.881 0.431 1.00 0.00 N ATOM 75 CA ILE A 6 -12.758 1.687 -0.573 1.00 0.00 C ATOM 76 C ILE A 6 -12.277 1.376 -1.995 1.00 0.00 C ATOM 77 O ILE A 6 -11.456 2.105 -2.560 1.00 0.00 O ATOM 78 CB ILE A 6 -12.617 3.203 -0.303 1.00 0.00 C ATOM 79 CG1 ILE A 6 -13.011 3.535 1.143 1.00 0.00 C ATOM 80 CG2 ILE A 6 -13.486 3.994 -1.278 1.00 0.00 C ATOM 81 CD1 ILE A 6 -12.977 5.015 1.463 1.00 0.00 C ATOM 0 H ILE A 6 -12.666 0.395 1.078 1.00 0.00 H new ATOM 0 HA ILE A 6 -13.810 1.415 -0.489 1.00 0.00 H new ATOM 0 HB ILE A 6 -11.574 3.483 -0.450 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -14.015 3.155 1.332 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -12.339 3.011 1.822 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -13.379 5.060 -1.078 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -13.171 3.783 -2.300 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -14.529 3.705 -1.153 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -13.267 5.169 2.502 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -11.968 5.398 1.307 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -13.671 5.544 0.810 1.00 0.00 H new ATOM 93 N ALA A 7 -12.804 0.289 -2.559 1.00 0.00 N ATOM 94 CA ALA A 7 -12.441 -0.170 -3.903 1.00 0.00 C ATOM 95 C ALA A 7 -10.935 -0.354 -4.045 1.00 0.00 C ATOM 96 O ALA A 7 -10.376 -0.173 -5.127 1.00 0.00 O ATOM 97 CB ALA A 7 -12.969 0.790 -4.955 1.00 0.00 C ATOM 0 H ALA A 7 -13.496 -0.300 -2.097 1.00 0.00 H new ATOM 0 HA ALA A 7 -12.905 -1.144 -4.058 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -12.690 0.433 -5.946 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -14.055 0.848 -4.883 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -12.542 1.779 -4.792 1.00 0.00 H new ATOM 103 N CYS A 8 -10.307 -0.727 -2.931 1.00 0.00 N ATOM 104 CA CYS A 8 -8.857 -0.927 -2.833 1.00 0.00 C ATOM 105 C CYS A 8 -8.092 0.380 -3.043 1.00 0.00 C ATOM 106 O CYS A 8 -8.594 1.347 -3.623 1.00 0.00 O ATOM 107 CB CYS A 8 -8.353 -1.988 -3.823 1.00 0.00 C ATOM 108 SG CYS A 8 -7.799 -1.339 -5.434 1.00 0.00 S ATOM 0 H CYS A 8 -10.798 -0.902 -2.054 1.00 0.00 H new ATOM 0 HA CYS A 8 -8.666 -1.285 -1.821 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -7.526 -2.529 -3.363 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -9.151 -2.711 -3.995 1.00 0.00 H new ATOM 113 N ILE A 9 -6.873 0.400 -2.543 1.00 0.00 N ATOM 114 CA ILE A 9 -5.990 1.537 -2.699 1.00 0.00 C ATOM 115 C ILE A 9 -5.164 1.375 -3.965 1.00 0.00 C ATOM 116 O ILE A 9 -4.817 0.255 -4.349 1.00 0.00 O ATOM 117 CB ILE A 9 -5.068 1.667 -1.470 1.00 0.00 C ATOM 118 CG1 ILE A 9 -5.918 1.762 -0.199 1.00 0.00 C ATOM 119 CG2 ILE A 9 -4.151 2.878 -1.600 1.00 0.00 C ATOM 120 CD1 ILE A 9 -5.122 2.011 1.061 1.00 0.00 C ATOM 0 H ILE A 9 -6.467 -0.373 -2.016 1.00 0.00 H new ATOM 0 HA ILE A 9 -6.588 2.445 -2.780 1.00 0.00 H new ATOM 0 HB ILE A 9 -4.436 0.781 -1.410 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -6.645 2.565 -0.321 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -6.482 0.836 -0.082 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -3.511 2.946 -0.720 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -3.532 2.772 -2.491 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.753 3.783 -1.682 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -5.798 2.065 1.914 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -4.413 1.196 1.211 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -4.579 2.952 0.969 1.00 0.00 H new ATOM 132 N GLN A 10 -4.875 2.490 -4.620 1.00 0.00 N ATOM 133 CA GLN A 10 -4.132 2.476 -5.868 1.00 0.00 C ATOM 134 C GLN A 10 -2.646 2.261 -5.616 1.00 0.00 C ATOM 135 O GLN A 10 -2.134 2.532 -4.528 1.00 0.00 O ATOM 136 CB GLN A 10 -4.346 3.782 -6.637 1.00 0.00 C ATOM 137 CG GLN A 10 -5.788 4.030 -7.054 1.00 0.00 C ATOM 138 CD GLN A 10 -5.962 5.326 -7.829 1.00 0.00 C ATOM 139 OE1 GLN A 10 -5.115 6.309 -7.557 1.00 0.00 O flip ATOM 140 NE2 GLN A 10 -6.848 5.438 -8.675 1.00 0.00 N flip ATOM 0 H GLN A 10 -5.147 3.421 -4.304 1.00 0.00 H new ATOM 0 HA GLN A 10 -4.505 1.646 -6.468 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -4.010 4.614 -6.018 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -3.718 3.773 -7.528 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -6.133 3.197 -7.666 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -6.419 4.056 -6.166 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -7.481 4.659 -8.857 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -6.950 6.310 -9.195 1.00 0.00 H new ATOM 149 N LYS A 11 -1.970 1.768 -6.643 1.00 0.00 N ATOM 150 CA LYS A 11 -0.553 1.466 -6.581 1.00 0.00 C ATOM 151 C LYS A 11 0.266 2.730 -6.337 1.00 0.00 C ATOM 152 O LYS A 11 0.037 3.760 -6.968 1.00 0.00 O ATOM 153 CB LYS A 11 -0.128 0.806 -7.893 1.00 0.00 C ATOM 154 CG LYS A 11 1.345 0.447 -7.956 1.00 0.00 C ATOM 155 CD LYS A 11 1.714 -0.202 -9.280 1.00 0.00 C ATOM 156 CE LYS A 11 1.493 0.739 -10.455 1.00 0.00 C ATOM 157 NZ LYS A 11 1.975 0.148 -11.729 1.00 0.00 N ATOM 0 H LYS A 11 -2.395 1.566 -7.548 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.371 0.786 -5.749 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -0.718 -0.098 -8.040 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.363 1.478 -8.718 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.944 1.346 -7.813 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.589 -0.232 -7.139 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.759 -0.511 -9.254 1.00 0.00 H new ATOM 0 HD3 LYS A 11 1.118 -1.104 -9.420 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.432 0.972 -10.540 1.00 0.00 H new ATOM 0 HE3 LYS A 11 2.012 1.680 -10.271 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 1.808 0.817 -12.507 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 2.993 -0.051 -11.656 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.462 -0.737 -11.917 1.00 0.00 H new ATOM 171 N GLY A 12 1.218 2.645 -5.415 1.00 0.00 N ATOM 172 CA GLY A 12 2.069 3.779 -5.117 1.00 0.00 C ATOM 173 C GLY A 12 1.553 4.622 -3.969 1.00 0.00 C ATOM 174 O GLY A 12 2.207 5.578 -3.557 1.00 0.00 O ATOM 0 H GLY A 12 1.415 1.807 -4.867 1.00 0.00 H new ATOM 0 HA2 GLY A 12 3.070 3.421 -4.876 1.00 0.00 H new ATOM 0 HA3 GLY A 12 2.159 4.403 -6.007 1.00 0.00 H new ATOM 178 N LEU A 13 0.390 4.273 -3.447 1.00 0.00 N ATOM 179 CA LEU A 13 -0.221 5.042 -2.374 1.00 0.00 C ATOM 180 C LEU A 13 -0.068 4.323 -1.035 1.00 0.00 C ATOM 181 O LEU A 13 0.126 3.105 -1.000 1.00 0.00 O ATOM 182 CB LEU A 13 -1.699 5.288 -2.685 1.00 0.00 C ATOM 183 CG LEU A 13 -1.974 6.115 -3.947 1.00 0.00 C ATOM 184 CD1 LEU A 13 -3.458 6.428 -4.072 1.00 0.00 C ATOM 185 CD2 LEU A 13 -1.159 7.400 -3.937 1.00 0.00 C ATOM 0 H LEU A 13 -0.151 3.462 -3.748 1.00 0.00 H new ATOM 0 HA LEU A 13 0.289 6.002 -2.300 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -2.197 4.324 -2.786 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.153 5.794 -1.833 1.00 0.00 H new ATOM 0 HG LEU A 13 -1.673 5.524 -4.812 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -3.631 7.015 -4.974 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -4.022 5.497 -4.131 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -3.785 6.996 -3.201 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -1.369 7.971 -4.841 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -1.426 7.993 -3.062 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -0.097 7.157 -3.900 1.00 0.00 H new ATOM 197 N PRO A 14 -0.129 5.079 0.082 1.00 0.00 N ATOM 198 CA PRO A 14 0.011 4.525 1.437 1.00 0.00 C ATOM 199 C PRO A 14 -1.045 3.473 1.771 1.00 0.00 C ATOM 200 O PRO A 14 -2.236 3.648 1.492 1.00 0.00 O ATOM 201 CB PRO A 14 -0.159 5.740 2.356 1.00 0.00 C ATOM 202 CG PRO A 14 0.147 6.916 1.499 1.00 0.00 C ATOM 203 CD PRO A 14 -0.312 6.545 0.116 1.00 0.00 C ATOM 0 HA PRO A 14 0.967 4.013 1.547 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -1.172 5.795 2.754 1.00 0.00 H new ATOM 0 HB3 PRO A 14 0.517 5.687 3.210 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -0.370 7.806 1.857 1.00 0.00 H new ATOM 0 HG3 PRO A 14 1.213 7.141 1.510 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -1.352 6.825 -0.052 1.00 0.00 H new ATOM 0 HD3 PRO A 14 0.280 7.043 -0.652 1.00 0.00 H new ATOM 211 N CYS A 15 -0.588 2.392 2.378 1.00 0.00 N ATOM 212 CA CYS A 15 -1.446 1.296 2.808 1.00 0.00 C ATOM 213 C CYS A 15 -0.863 0.684 4.077 1.00 0.00 C ATOM 214 O CYS A 15 0.252 1.028 4.465 1.00 0.00 O ATOM 215 CB CYS A 15 -1.547 0.253 1.692 1.00 0.00 C ATOM 216 SG CYS A 15 0.053 -0.205 0.954 1.00 0.00 S ATOM 0 H CYS A 15 0.399 2.246 2.590 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.450 1.662 3.021 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.021 -0.644 2.090 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.200 0.638 0.908 1.00 0.00 H new ATOM 221 N MET A 16 -1.609 -0.188 4.745 1.00 0.00 N ATOM 222 CA MET A 16 -1.102 -0.814 5.963 1.00 0.00 C ATOM 223 C MET A 16 -1.098 -2.339 5.846 1.00 0.00 C ATOM 224 O MET A 16 -0.309 -3.021 6.501 1.00 0.00 O ATOM 225 CB MET A 16 -1.930 -0.380 7.181 1.00 0.00 C ATOM 226 CG MET A 16 -1.334 -0.813 8.520 1.00 0.00 C ATOM 227 SD MET A 16 -2.363 -0.351 9.929 1.00 0.00 S ATOM 228 CE MET A 16 -3.833 -1.332 9.629 1.00 0.00 C ATOM 0 H MET A 16 -2.549 -0.475 4.472 1.00 0.00 H new ATOM 0 HA MET A 16 -0.073 -0.481 6.100 1.00 0.00 H new ATOM 0 HB2 MET A 16 -2.029 0.705 7.173 1.00 0.00 H new ATOM 0 HB3 MET A 16 -2.935 -0.793 7.091 1.00 0.00 H new ATOM 0 HG2 MET A 16 -1.195 -1.894 8.517 1.00 0.00 H new ATOM 0 HG3 MET A 16 -0.347 -0.365 8.635 1.00 0.00 H new ATOM 0 HE1 MET A 16 -4.396 -1.437 10.556 1.00 0.00 H new ATOM 0 HE2 MET A 16 -4.454 -0.838 8.881 1.00 0.00 H new ATOM 0 HE3 MET A 16 -3.544 -2.319 9.267 1.00 0.00 H new ATOM 238 N GLU A 17 -1.975 -2.872 5.010 1.00 0.00 N ATOM 239 CA GLU A 17 -2.076 -4.308 4.815 1.00 0.00 C ATOM 240 C GLU A 17 -1.949 -4.636 3.327 1.00 0.00 C ATOM 241 O GLU A 17 -2.268 -3.797 2.483 1.00 0.00 O ATOM 242 CB GLU A 17 -3.409 -4.821 5.394 1.00 0.00 C ATOM 243 CG GLU A 17 -3.577 -6.333 5.357 1.00 0.00 C ATOM 244 CD GLU A 17 -2.406 -7.066 5.973 1.00 0.00 C ATOM 245 OE1 GLU A 17 -2.393 -7.249 7.209 1.00 0.00 O ATOM 246 OE2 GLU A 17 -1.489 -7.459 5.221 1.00 0.00 O ATOM 0 H GLU A 17 -2.631 -2.326 4.452 1.00 0.00 H new ATOM 0 HA GLU A 17 -1.265 -4.810 5.342 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -3.494 -4.485 6.427 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -4.230 -4.364 4.841 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -4.490 -6.606 5.886 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -3.699 -6.656 4.323 1.00 0.00 H new ATOM 253 N HIS A 18 -1.466 -5.829 3.001 1.00 0.00 N ATOM 254 CA HIS A 18 -1.266 -6.218 1.603 1.00 0.00 C ATOM 255 C HIS A 18 -2.572 -6.137 0.814 1.00 0.00 C ATOM 256 O HIS A 18 -2.603 -5.608 -0.301 1.00 0.00 O ATOM 257 CB HIS A 18 -0.670 -7.630 1.508 1.00 0.00 C ATOM 258 CG HIS A 18 0.830 -7.668 1.568 1.00 0.00 C ATOM 259 ND1 HIS A 18 1.604 -8.289 0.611 1.00 0.00 N ATOM 260 CD2 HIS A 18 1.699 -7.145 2.464 1.00 0.00 C ATOM 261 CE1 HIS A 18 2.881 -8.144 0.916 1.00 0.00 C ATOM 262 NE2 HIS A 18 2.968 -7.453 2.034 1.00 0.00 N ATOM 0 H HIS A 18 -1.205 -6.544 3.680 1.00 0.00 H new ATOM 0 HA HIS A 18 -0.560 -5.514 1.163 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -1.071 -8.237 2.320 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -0.997 -8.089 0.575 1.00 0.00 H new ATOM 0 HD2 HIS A 18 1.443 -6.588 3.353 1.00 0.00 H new ATOM 0 HE1 HIS A 18 3.714 -8.527 0.345 1.00 0.00 H new ATOM 0 HE2 HIS A 18 3.834 -7.190 2.504 1.00 0.00 H new ATOM 271 N SER A 19 -3.646 -6.617 1.421 1.00 0.00 N ATOM 272 CA SER A 19 -4.954 -6.677 0.779 1.00 0.00 C ATOM 273 C SER A 19 -5.567 -5.291 0.540 1.00 0.00 C ATOM 274 O SER A 19 -6.532 -5.157 -0.215 1.00 0.00 O ATOM 275 CB SER A 19 -5.888 -7.530 1.628 1.00 0.00 C ATOM 276 OG SER A 19 -5.845 -7.138 2.992 1.00 0.00 O ATOM 0 H SER A 19 -3.637 -6.977 2.375 1.00 0.00 H new ATOM 0 HA SER A 19 -4.819 -7.126 -0.205 1.00 0.00 H new ATOM 0 HB2 SER A 19 -6.908 -7.440 1.253 1.00 0.00 H new ATOM 0 HB3 SER A 19 -5.607 -8.579 1.540 1.00 0.00 H new ATOM 0 HG SER A 19 -6.455 -7.701 3.513 1.00 0.00 H new ATOM 282 N ASP A 20 -5.019 -4.263 1.183 1.00 0.00 N ATOM 283 CA ASP A 20 -5.540 -2.903 1.033 1.00 0.00 C ATOM 284 C ASP A 20 -5.479 -2.461 -0.422 1.00 0.00 C ATOM 285 O ASP A 20 -6.364 -1.759 -0.911 1.00 0.00 O ATOM 286 CB ASP A 20 -4.750 -1.899 1.880 1.00 0.00 C ATOM 287 CG ASP A 20 -4.903 -2.106 3.370 1.00 0.00 C ATOM 288 OD1 ASP A 20 -5.809 -2.855 3.786 1.00 0.00 O ATOM 289 OD2 ASP A 20 -4.116 -1.502 4.137 1.00 0.00 O ATOM 0 H ASP A 20 -4.219 -4.343 1.810 1.00 0.00 H new ATOM 0 HA ASP A 20 -6.575 -2.922 1.375 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -3.694 -1.969 1.619 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -5.075 -0.890 1.627 1.00 0.00 H new ATOM 294 N CYS A 21 -4.440 -2.897 -1.111 1.00 0.00 N ATOM 295 CA CYS A 21 -4.198 -2.477 -2.480 1.00 0.00 C ATOM 296 C CYS A 21 -4.612 -3.572 -3.451 1.00 0.00 C ATOM 297 O CYS A 21 -4.494 -4.757 -3.148 1.00 0.00 O ATOM 298 CB CYS A 21 -2.715 -2.153 -2.662 1.00 0.00 C ATOM 299 SG CYS A 21 -2.310 -1.374 -4.259 1.00 0.00 S ATOM 0 H CYS A 21 -3.746 -3.546 -0.742 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.791 -1.586 -2.687 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.398 -1.490 -1.857 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.139 -3.073 -2.563 1.00 0.00 H new ATOM 304 N CYS A 22 -5.105 -3.166 -4.621 1.00 0.00 N ATOM 305 CA CYS A 22 -5.462 -4.117 -5.677 1.00 0.00 C ATOM 306 C CYS A 22 -4.240 -4.902 -6.150 1.00 0.00 C ATOM 307 O CYS A 22 -4.369 -5.964 -6.758 1.00 0.00 O ATOM 308 CB CYS A 22 -6.103 -3.410 -6.872 1.00 0.00 C ATOM 309 SG CYS A 22 -7.856 -2.963 -6.641 1.00 0.00 S ATOM 0 H CYS A 22 -5.266 -2.188 -4.862 1.00 0.00 H new ATOM 0 HA CYS A 22 -6.186 -4.810 -5.248 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -5.536 -2.504 -7.088 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -6.019 -4.055 -7.747 1.00 0.00 H new ATOM 314 N ARG A 23 -3.056 -4.362 -5.877 1.00 0.00 N ATOM 315 CA ARG A 23 -1.806 -5.039 -6.204 1.00 0.00 C ATOM 316 C ARG A 23 -1.568 -6.233 -5.283 1.00 0.00 C ATOM 317 O ARG A 23 -0.766 -7.115 -5.592 1.00 0.00 O ATOM 318 CB ARG A 23 -0.633 -4.061 -6.087 1.00 0.00 C ATOM 319 CG ARG A 23 -0.541 -3.057 -7.223 1.00 0.00 C ATOM 320 CD ARG A 23 0.039 -3.702 -8.470 1.00 0.00 C ATOM 321 NE ARG A 23 1.387 -4.211 -8.229 1.00 0.00 N ATOM 322 CZ ARG A 23 1.898 -5.278 -8.839 1.00 0.00 C ATOM 323 NH1 ARG A 23 1.165 -5.961 -9.711 1.00 0.00 N ATOM 324 NH2 ARG A 23 3.136 -5.667 -8.566 1.00 0.00 N ATOM 0 H ARG A 23 -2.936 -3.454 -5.428 1.00 0.00 H new ATOM 0 HA ARG A 23 -1.879 -5.402 -7.229 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -0.719 -3.519 -5.145 1.00 0.00 H new ATOM 0 HB3 ARG A 23 0.296 -4.629 -6.044 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -1.531 -2.658 -7.442 1.00 0.00 H new ATOM 0 HG3 ARG A 23 0.082 -2.215 -6.920 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -0.607 -4.518 -8.794 1.00 0.00 H new ATOM 0 HD3 ARG A 23 0.063 -2.974 -9.281 1.00 0.00 H new ATOM 0 HE ARG A 23 1.971 -3.719 -7.553 1.00 0.00 H new ATOM 0 HH11 ARG A 23 0.209 -5.668 -9.914 1.00 0.00 H new ATOM 0 HH12 ARG A 23 1.558 -6.778 -10.178 1.00 0.00 H new ATOM 0 HH21 ARG A 23 3.696 -5.149 -7.889 1.00 0.00 H new ATOM 0 HH22 ARG A 23 3.528 -6.485 -9.033 1.00 0.00 H new ATOM 338 N GLY A 24 -2.269 -6.255 -4.154 1.00 0.00 N ATOM 339 CA GLY A 24 -2.143 -7.347 -3.208 1.00 0.00 C ATOM 340 C GLY A 24 -0.832 -7.317 -2.446 1.00 0.00 C ATOM 341 O GLY A 24 -0.523 -8.237 -1.688 1.00 0.00 O ATOM 0 H GLY A 24 -2.928 -5.528 -3.876 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -2.971 -7.305 -2.500 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -2.227 -8.294 -3.741 1.00 0.00 H new ATOM 345 N VAL A 25 -0.065 -6.252 -2.631 1.00 0.00 N ATOM 346 CA VAL A 25 1.232 -6.133 -1.993 1.00 0.00 C ATOM 347 C VAL A 25 1.445 -4.735 -1.416 1.00 0.00 C ATOM 348 O VAL A 25 1.490 -3.740 -2.139 1.00 0.00 O ATOM 349 CB VAL A 25 2.372 -6.491 -2.979 1.00 0.00 C ATOM 350 CG1 VAL A 25 2.214 -5.757 -4.301 1.00 0.00 C ATOM 351 CG2 VAL A 25 3.733 -6.205 -2.362 1.00 0.00 C ATOM 0 H VAL A 25 -0.321 -5.459 -3.219 1.00 0.00 H new ATOM 0 HA VAL A 25 1.254 -6.845 -1.168 1.00 0.00 H new ATOM 0 HB VAL A 25 2.307 -7.560 -3.183 1.00 0.00 H new ATOM 0 HG11 VAL A 25 3.030 -6.031 -4.969 1.00 0.00 H new ATOM 0 HG12 VAL A 25 1.263 -6.031 -4.758 1.00 0.00 H new ATOM 0 HG13 VAL A 25 2.235 -4.682 -4.125 1.00 0.00 H new ATOM 0 HG21 VAL A 25 4.517 -6.465 -3.074 1.00 0.00 H new ATOM 0 HG22 VAL A 25 3.805 -5.146 -2.114 1.00 0.00 H new ATOM 0 HG23 VAL A 25 3.854 -6.799 -1.456 1.00 0.00 H new ATOM 361 N CYS A 26 1.547 -4.673 -0.100 1.00 0.00 N ATOM 362 CA CYS A 26 1.853 -3.435 0.592 1.00 0.00 C ATOM 363 C CYS A 26 3.166 -3.583 1.339 1.00 0.00 C ATOM 364 O CYS A 26 3.281 -4.430 2.221 1.00 0.00 O ATOM 365 CB CYS A 26 0.740 -3.080 1.578 1.00 0.00 C ATOM 366 SG CYS A 26 0.910 -1.429 2.323 1.00 0.00 S ATOM 0 H CYS A 26 1.421 -5.476 0.516 1.00 0.00 H new ATOM 0 HA CYS A 26 1.935 -2.635 -0.143 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.219 -3.138 1.064 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.721 -3.826 2.373 1.00 0.00 H new ATOM 371 N GLU A 27 4.152 -2.782 0.986 1.00 0.00 N ATOM 372 CA GLU A 27 5.445 -2.843 1.644 1.00 0.00 C ATOM 373 C GLU A 27 5.913 -1.437 1.984 1.00 0.00 C ATOM 374 O GLU A 27 5.752 -0.518 1.182 1.00 0.00 O ATOM 375 CB GLU A 27 6.467 -3.552 0.755 1.00 0.00 C ATOM 376 CG GLU A 27 6.221 -5.047 0.602 1.00 0.00 C ATOM 377 CD GLU A 27 6.392 -5.803 1.903 1.00 0.00 C ATOM 378 OE1 GLU A 27 7.539 -5.909 2.385 1.00 0.00 O ATOM 379 OE2 GLU A 27 5.383 -6.297 2.453 1.00 0.00 O ATOM 0 H GLU A 27 4.084 -2.081 0.248 1.00 0.00 H new ATOM 0 HA GLU A 27 5.347 -3.415 2.567 1.00 0.00 H new ATOM 0 HB2 GLU A 27 6.458 -3.090 -0.232 1.00 0.00 H new ATOM 0 HB3 GLU A 27 7.463 -3.398 1.170 1.00 0.00 H new ATOM 0 HG2 GLU A 27 5.212 -5.208 0.223 1.00 0.00 H new ATOM 0 HG3 GLU A 27 6.909 -5.450 -0.141 1.00 0.00 H new ATOM 386 N ALA A 28 6.472 -1.278 3.181 1.00 0.00 N ATOM 387 CA ALA A 28 6.888 0.030 3.688 1.00 0.00 C ATOM 388 C ALA A 28 5.701 0.982 3.769 1.00 0.00 C ATOM 389 O ALA A 28 5.859 2.201 3.669 1.00 0.00 O ATOM 390 CB ALA A 28 7.994 0.623 2.826 1.00 0.00 C ATOM 0 H ALA A 28 6.650 -2.048 3.826 1.00 0.00 H new ATOM 0 HA ALA A 28 7.282 -0.111 4.694 1.00 0.00 H new ATOM 0 HB1 ALA A 28 8.285 1.595 3.225 1.00 0.00 H new ATOM 0 HB2 ALA A 28 8.856 -0.044 2.831 1.00 0.00 H new ATOM 0 HB3 ALA A 28 7.634 0.743 1.804 1.00 0.00 H new ATOM 396 N LEU A 29 4.518 0.397 3.960 1.00 0.00 N ATOM 397 CA LEU A 29 3.260 1.136 4.038 1.00 0.00 C ATOM 398 C LEU A 29 2.920 1.820 2.715 1.00 0.00 C ATOM 399 O LEU A 29 2.161 2.788 2.682 1.00 0.00 O ATOM 400 CB LEU A 29 3.285 2.155 5.182 1.00 0.00 C ATOM 401 CG LEU A 29 3.519 1.562 6.575 1.00 0.00 C ATOM 402 CD1 LEU A 29 3.380 2.629 7.646 1.00 0.00 C ATOM 403 CD2 LEU A 29 2.558 0.417 6.844 1.00 0.00 C ATOM 0 H LEU A 29 4.406 -0.611 4.066 1.00 0.00 H new ATOM 0 HA LEU A 29 2.475 0.408 4.245 1.00 0.00 H new ATOM 0 HB2 LEU A 29 4.067 2.886 4.979 1.00 0.00 H new ATOM 0 HB3 LEU A 29 2.338 2.695 5.188 1.00 0.00 H new ATOM 0 HG LEU A 29 4.536 1.172 6.606 1.00 0.00 H new ATOM 0 HD11 LEU A 29 3.550 2.185 8.627 1.00 0.00 H new ATOM 0 HD12 LEU A 29 4.113 3.417 7.472 1.00 0.00 H new ATOM 0 HD13 LEU A 29 2.376 3.053 7.609 1.00 0.00 H new ATOM 0 HD21 LEU A 29 2.744 0.012 7.839 1.00 0.00 H new ATOM 0 HD22 LEU A 29 1.532 0.782 6.786 1.00 0.00 H new ATOM 0 HD23 LEU A 29 2.707 -0.366 6.100 1.00 0.00 H new ATOM 415 N PHE A 30 3.483 1.314 1.629 1.00 0.00 N ATOM 416 CA PHE A 30 3.152 1.795 0.297 1.00 0.00 C ATOM 417 C PHE A 30 2.916 0.623 -0.637 1.00 0.00 C ATOM 418 O PHE A 30 3.647 -0.370 -0.606 1.00 0.00 O ATOM 419 CB PHE A 30 4.262 2.686 -0.264 1.00 0.00 C ATOM 420 CG PHE A 30 4.301 4.059 0.340 1.00 0.00 C ATOM 421 CD1 PHE A 30 3.562 5.091 -0.216 1.00 0.00 C ATOM 422 CD2 PHE A 30 5.078 4.320 1.454 1.00 0.00 C ATOM 423 CE1 PHE A 30 3.594 6.357 0.334 1.00 0.00 C ATOM 424 CE2 PHE A 30 5.113 5.584 2.008 1.00 0.00 C ATOM 425 CZ PHE A 30 4.373 6.604 1.446 1.00 0.00 C ATOM 0 H PHE A 30 4.176 0.565 1.645 1.00 0.00 H new ATOM 0 HA PHE A 30 2.242 2.390 0.373 1.00 0.00 H new ATOM 0 HB2 PHE A 30 5.223 2.200 -0.099 1.00 0.00 H new ATOM 0 HB3 PHE A 30 4.131 2.777 -1.342 1.00 0.00 H new ATOM 0 HD1 PHE A 30 2.954 4.903 -1.089 1.00 0.00 H new ATOM 0 HD2 PHE A 30 5.663 3.527 1.895 1.00 0.00 H new ATOM 0 HE1 PHE A 30 3.010 7.153 -0.105 1.00 0.00 H new ATOM 0 HE2 PHE A 30 5.719 5.774 2.881 1.00 0.00 H new ATOM 0 HZ PHE A 30 4.403 7.594 1.876 1.00 0.00 H new ATOM 435 N CYS A 31 1.881 0.730 -1.450 1.00 0.00 N ATOM 436 CA CYS A 31 1.550 -0.327 -2.390 1.00 0.00 C ATOM 437 C CYS A 31 2.582 -0.383 -3.508 1.00 0.00 C ATOM 438 O CYS A 31 2.885 0.633 -4.136 1.00 0.00 O ATOM 439 CB CYS A 31 0.149 -0.119 -2.967 1.00 0.00 C ATOM 440 SG CYS A 31 -0.284 -1.305 -4.278 1.00 0.00 S ATOM 0 H CYS A 31 1.256 1.536 -1.479 1.00 0.00 H new ATOM 0 HA CYS A 31 1.562 -1.277 -1.856 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -0.582 -0.198 -2.162 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.076 0.893 -3.366 1.00 0.00 H new ATOM 445 N GLN A 32 3.117 -1.573 -3.743 1.00 0.00 N ATOM 446 CA GLN A 32 4.165 -1.764 -4.738 1.00 0.00 C ATOM 447 C GLN A 32 3.576 -1.880 -6.137 1.00 0.00 C ATOM 448 O GLN A 32 2.860 -2.867 -6.406 1.00 0.00 O ATOM 449 CB GLN A 32 5.002 -3.009 -4.430 1.00 0.00 C ATOM 450 CG GLN A 32 5.704 -2.972 -3.082 1.00 0.00 C ATOM 451 CD GLN A 32 6.820 -3.996 -2.975 1.00 0.00 C ATOM 452 OE1 GLN A 32 7.800 -3.791 -2.256 1.00 0.00 O ATOM 453 NE2 GLN A 32 6.686 -5.103 -3.692 1.00 0.00 N ATOM 454 OXT GLN A 32 3.857 -0.998 -6.973 1.00 0.00 O ATOM 0 H GLN A 32 2.841 -2.425 -3.256 1.00 0.00 H new ATOM 0 HA GLN A 32 4.812 -0.888 -4.697 1.00 0.00 H new ATOM 0 HB2 GLN A 32 4.355 -3.886 -4.466 1.00 0.00 H new ATOM 0 HB3 GLN A 32 5.750 -3.133 -5.213 1.00 0.00 H new ATOM 0 HG2 GLN A 32 6.114 -1.975 -2.917 1.00 0.00 H new ATOM 0 HG3 GLN A 32 4.975 -3.151 -2.292 1.00 0.00 H new ATOM 0 HE21 GLN A 32 5.860 -5.236 -4.275 1.00 0.00 H new ATOM 0 HE22 GLN A 32 7.409 -5.822 -3.660 1.00 0.00 H new TER 463 GLN A 32