USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 245 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 2 CYS SG : rot 168:sc= -3.79! USER MOD Set 1.2: A 7 CYS SG : rot 180:sc= -3.61! USER MOD Set 1.3: A 25 CYS SG : rot 176:sc= -17.2! USER MOD Set 1.4: A 28 CYS SG : rot -154:sc= 0.144 USER MOD Set 2.1: A 9 ASN : amide:sc= -1.63 K(o=-5.1,f=-9.5!) USER MOD Set 2.2: A 13 HIS : no HD1:sc= -3.48 X(o=-5.1,f=-5.1!) USER MOD Single : A 1 ILE N :NH3+ -122:sc= -6.09! (180deg=-10.4!) USER MOD Single : A 6 THR OG1 : rot -160:sc= -1.56! USER MOD Single : A 11 THR OG1 : rot 180:sc= -1.11 USER MOD Single : A 17 GLN : amide:sc= -0.117 K(o=-0.12,f=-1.3!) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot -58:sc= 0.831 USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 163:sc= -0.316 (180deg=-0.644) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 9.324 2.108 5.116 1.00 0.00 N ATOM 2 CA ILE A 1 7.932 1.547 4.971 1.00 0.00 C ATOM 3 C ILE A 1 7.792 0.550 3.778 1.00 0.00 C ATOM 4 O ILE A 1 7.511 -0.635 3.964 1.00 0.00 O ATOM 5 CB ILE A 1 6.880 2.689 5.124 1.00 0.00 C ATOM 6 CG1 ILE A 1 6.614 3.143 6.592 1.00 0.00 C ATOM 7 CG2 ILE A 1 5.542 2.512 4.365 1.00 0.00 C ATOM 8 CD1 ILE A 1 6.554 4.681 6.652 1.00 0.00 C ATOM 0 H1 ILE A 1 9.691 1.885 6.063 1.00 0.00 H new ATOM 0 H2 ILE A 1 9.945 1.687 4.396 1.00 0.00 H new ATOM 0 H3 ILE A 1 9.297 3.140 4.989 1.00 0.00 H new ATOM 0 HA ILE A 1 7.701 0.873 5.796 1.00 0.00 H new ATOM 0 HB ILE A 1 7.404 3.496 4.611 1.00 0.00 H new ATOM 0 HG12 ILE A 1 5.677 2.718 6.951 1.00 0.00 H new ATOM 0 HG13 ILE A 1 7.403 2.774 7.247 1.00 0.00 H new ATOM 0 HG21 ILE A 1 4.900 3.372 4.554 1.00 0.00 H new ATOM 0 HG22 ILE A 1 5.738 2.433 3.296 1.00 0.00 H new ATOM 0 HG23 ILE A 1 5.045 1.605 4.710 1.00 0.00 H new ATOM 0 HD11 ILE A 1 6.368 4.998 7.678 1.00 0.00 H new ATOM 0 HD12 ILE A 1 7.502 5.096 6.310 1.00 0.00 H new ATOM 0 HD13 ILE A 1 5.749 5.039 6.010 1.00 0.00 H new ATOM 21 N CYS A 2 8.093 0.988 2.552 1.00 0.00 N ATOM 22 CA CYS A 2 8.183 0.090 1.363 1.00 0.00 C ATOM 23 C CYS A 2 9.388 0.207 0.371 1.00 0.00 C ATOM 24 O CYS A 2 10.076 1.264 0.399 1.00 0.00 O ATOM 25 CB CYS A 2 6.847 0.136 0.622 1.00 0.00 C ATOM 26 SG CYS A 2 5.494 0.908 1.555 1.00 0.00 S ATOM 0 H CYS A 2 8.283 1.968 2.341 1.00 0.00 H new ATOM 0 HA CYS A 2 8.409 -0.880 1.805 1.00 0.00 H new ATOM 0 HB2 CYS A 2 6.983 0.680 -0.313 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.556 -0.881 0.360 1.00 0.00 H new ATOM 0 HG CYS A 2 4.491 1.132 0.759 1.00 0.00 H new ATOM 32 N GLU A 3 9.786 -0.765 -0.445 1.00 0.00 N ATOM 33 CA GLU A 3 9.780 -2.242 -0.294 1.00 0.00 C ATOM 34 C GLU A 3 8.652 -3.079 -0.991 1.00 0.00 C ATOM 35 O GLU A 3 7.465 -2.747 -0.834 1.00 0.00 O ATOM 36 CB GLU A 3 9.930 -2.535 1.228 1.00 0.00 C ATOM 37 CG GLU A 3 10.798 -3.765 1.609 1.00 0.00 C ATOM 38 CD GLU A 3 11.232 -3.784 3.071 1.00 0.00 C ATOM 39 OE1 GLU A 3 11.468 -4.808 3.700 1.00 0.00 O ATOM 40 OE2 GLU A 3 11.320 -2.536 3.603 1.00 0.00 O ATOM 0 H GLU A 3 10.175 -0.515 -1.354 1.00 0.00 H new ATOM 0 HA GLU A 3 10.621 -2.613 -0.880 1.00 0.00 H new ATOM 0 HB2 GLU A 3 10.357 -1.653 1.706 1.00 0.00 H new ATOM 0 HB3 GLU A 3 8.935 -2.675 1.649 1.00 0.00 H new ATOM 0 HG2 GLU A 3 10.237 -4.674 1.395 1.00 0.00 H new ATOM 0 HG3 GLU A 3 11.685 -3.782 0.976 1.00 0.00 H new ATOM 48 N GLU A 4 8.943 -4.054 -1.864 1.00 0.00 N ATOM 49 CA GLU A 4 7.898 -4.667 -2.738 1.00 0.00 C ATOM 50 C GLU A 4 7.244 -6.020 -2.342 1.00 0.00 C ATOM 51 O GLU A 4 6.074 -6.190 -2.766 1.00 0.00 O ATOM 52 CB GLU A 4 8.460 -4.618 -4.185 1.00 0.00 C ATOM 53 CG GLU A 4 7.995 -3.427 -5.069 1.00 0.00 C ATOM 54 CD GLU A 4 8.424 -3.538 -6.528 1.00 0.00 C ATOM 55 OE1 GLU A 4 7.780 -4.130 -7.386 1.00 0.00 O ATOM 56 OE2 GLU A 4 9.608 -2.916 -6.770 1.00 0.00 O ATOM 0 H GLU A 4 9.878 -4.441 -1.993 1.00 0.00 H new ATOM 0 HA GLU A 4 6.999 -4.065 -2.609 1.00 0.00 H new ATOM 0 HB2 GLU A 4 9.548 -4.596 -4.128 1.00 0.00 H new ATOM 0 HB3 GLU A 4 8.186 -5.545 -4.689 1.00 0.00 H new ATOM 0 HG2 GLU A 4 6.908 -3.356 -5.024 1.00 0.00 H new ATOM 0 HG3 GLU A 4 8.392 -2.501 -4.653 1.00 0.00 H new ATOM 64 N PRO A 5 7.694 -6.886 -1.438 1.00 0.00 N ATOM 65 CA PRO A 5 6.735 -7.668 -0.627 1.00 0.00 C ATOM 66 C PRO A 5 6.123 -6.906 0.610 1.00 0.00 C ATOM 67 O PRO A 5 5.630 -7.507 1.562 1.00 0.00 O ATOM 68 CB PRO A 5 7.601 -8.865 -0.273 1.00 0.00 C ATOM 69 CG PRO A 5 8.996 -8.264 -0.070 1.00 0.00 C ATOM 70 CD PRO A 5 9.095 -7.094 -1.054 1.00 0.00 C ATOM 0 HA PRO A 5 5.811 -7.917 -1.149 1.00 0.00 H new ATOM 0 HB2 PRO A 5 7.245 -9.363 0.629 1.00 0.00 H new ATOM 0 HB3 PRO A 5 7.599 -9.609 -1.069 1.00 0.00 H new ATOM 0 HG2 PRO A 5 9.129 -7.923 0.957 1.00 0.00 H new ATOM 0 HG3 PRO A 5 9.772 -9.004 -0.264 1.00 0.00 H new ATOM 0 HD2 PRO A 5 9.525 -6.207 -0.589 1.00 0.00 H new ATOM 0 HD3 PRO A 5 9.720 -7.338 -1.913 1.00 0.00 H new ATOM 78 N THR A 6 6.300 -5.574 0.633 1.00 0.00 N ATOM 79 CA THR A 6 5.450 -4.680 1.463 1.00 0.00 C ATOM 80 C THR A 6 4.259 -4.192 0.562 1.00 0.00 C ATOM 81 O THR A 6 3.115 -4.293 0.991 1.00 0.00 O ATOM 82 CB THR A 6 6.233 -3.556 2.206 1.00 0.00 C ATOM 83 OG1 THR A 6 7.532 -4.001 2.580 1.00 0.00 O ATOM 84 CG2 THR A 6 5.572 -3.101 3.519 1.00 0.00 C ATOM 0 H THR A 6 7.016 -5.088 0.093 1.00 0.00 H new ATOM 0 HA THR A 6 5.042 -5.235 2.308 1.00 0.00 H new ATOM 0 HB THR A 6 6.254 -2.732 1.493 1.00 0.00 H new ATOM 0 HG1 THR A 6 7.880 -3.430 3.297 1.00 0.00 H new ATOM 0 HG21 THR A 6 6.175 -2.317 3.978 1.00 0.00 H new ATOM 0 HG22 THR A 6 4.574 -2.715 3.309 1.00 0.00 H new ATOM 0 HG23 THR A 6 5.498 -3.948 4.201 1.00 0.00 H new ATOM 92 N CYS A 7 4.560 -3.567 -0.571 1.00 0.00 N ATOM 93 CA CYS A 7 3.695 -3.071 -1.752 1.00 0.00 C ATOM 94 C CYS A 7 2.611 -3.943 -2.516 1.00 0.00 C ATOM 95 O CYS A 7 1.530 -3.545 -2.802 1.00 0.00 O ATOM 96 CB CYS A 7 4.668 -2.268 -2.640 1.00 0.00 C ATOM 97 SG CYS A 7 5.033 -0.626 -1.900 1.00 0.00 S ATOM 0 H CYS A 7 5.538 -3.343 -0.755 1.00 0.00 H new ATOM 0 HA CYS A 7 2.884 -2.512 -1.284 1.00 0.00 H new ATOM 0 HB2 CYS A 7 5.595 -2.827 -2.768 1.00 0.00 H new ATOM 0 HB3 CYS A 7 4.236 -2.136 -3.632 1.00 0.00 H new ATOM 0 HG CYS A 7 5.855 0.024 -2.669 1.00 0.00 H new ATOM 103 N ARG A 8 2.967 -5.216 -2.638 1.00 0.00 N ATOM 104 CA ARG A 8 1.859 -6.190 -2.806 1.00 0.00 C ATOM 105 C ARG A 8 0.921 -6.312 -1.535 1.00 0.00 C ATOM 106 O ARG A 8 -0.282 -6.074 -1.627 1.00 0.00 O ATOM 107 CB ARG A 8 2.349 -7.481 -3.465 1.00 0.00 C ATOM 108 CG ARG A 8 1.816 -8.838 -2.940 1.00 0.00 C ATOM 109 CD ARG A 8 1.834 -9.985 -3.961 1.00 0.00 C ATOM 110 NE ARG A 8 1.114 -11.175 -3.440 1.00 0.00 N ATOM 111 CZ ARG A 8 1.693 -12.292 -3.009 1.00 0.00 C ATOM 112 NH1 ARG A 8 2.976 -12.504 -3.004 1.00 0.00 N ATOM 113 NH2 ARG A 8 0.928 -13.220 -2.558 1.00 0.00 N ATOM 0 H ARG A 8 3.916 -5.589 -2.628 1.00 0.00 H new ATOM 0 HA ARG A 8 1.149 -5.794 -3.532 1.00 0.00 H new ATOM 0 HB2 ARG A 8 2.109 -7.421 -4.527 1.00 0.00 H new ATOM 0 HB3 ARG A 8 3.436 -7.500 -3.385 1.00 0.00 H new ATOM 0 HG2 ARG A 8 2.409 -9.133 -2.075 1.00 0.00 H new ATOM 0 HG3 ARG A 8 0.793 -8.698 -2.592 1.00 0.00 H new ATOM 0 HD2 ARG A 8 1.372 -9.655 -4.892 1.00 0.00 H new ATOM 0 HD3 ARG A 8 2.865 -10.253 -4.194 1.00 0.00 H new ATOM 0 HE ARG A 8 0.095 -11.132 -3.410 1.00 0.00 H new ATOM 0 HH11 ARG A 8 3.613 -11.785 -3.347 1.00 0.00 H new ATOM 0 HH12 ARG A 8 3.345 -13.389 -2.657 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -0.083 -13.084 -2.540 1.00 0.00 H new ATOM 0 HH22 ARG A 8 1.331 -14.093 -2.218 1.00 0.00 H new ATOM 126 N ASN A 9 1.586 -6.496 -0.391 1.00 0.00 N ATOM 127 CA ASN A 9 1.041 -6.132 0.940 1.00 0.00 C ATOM 128 C ASN A 9 0.310 -4.727 1.070 1.00 0.00 C ATOM 129 O ASN A 9 -0.645 -4.690 1.817 1.00 0.00 O ATOM 130 CB ASN A 9 2.135 -6.522 1.994 1.00 0.00 C ATOM 131 CG ASN A 9 2.201 -5.708 3.284 1.00 0.00 C ATOM 132 OD1 ASN A 9 1.857 -4.535 3.350 1.00 0.00 O ATOM 133 ND2 ASN A 9 2.656 -6.291 4.368 1.00 0.00 N ATOM 0 H ASN A 9 2.521 -6.902 -0.351 1.00 0.00 H new ATOM 0 HA ASN A 9 0.143 -6.711 1.153 1.00 0.00 H new ATOM 0 HB2 ASN A 9 1.983 -7.567 2.264 1.00 0.00 H new ATOM 0 HB3 ASN A 9 3.108 -6.458 1.507 1.00 0.00 H new ATOM 0 HD21 ASN A 9 2.717 -5.768 5.241 1.00 0.00 H new ATOM 0 HD22 ASN A 9 2.949 -7.268 4.337 1.00 0.00 H new ATOM 140 N ARG A 10 0.749 -3.598 0.525 1.00 0.00 N ATOM 141 CA ARG A 10 0.098 -2.221 0.675 1.00 0.00 C ATOM 142 C ARG A 10 -1.045 -1.757 -0.325 1.00 0.00 C ATOM 143 O ARG A 10 -1.828 -0.925 -0.043 1.00 0.00 O ATOM 144 CB ARG A 10 1.175 -1.167 0.988 1.00 0.00 C ATOM 145 CG ARG A 10 2.374 -1.289 -0.001 1.00 0.00 C ATOM 146 CD ARG A 10 1.752 -1.578 -1.436 1.00 0.00 C ATOM 147 NE ARG A 10 2.468 -0.930 -2.577 1.00 0.00 N ATOM 148 CZ ARG A 10 2.175 -1.057 -3.834 1.00 0.00 C ATOM 149 NH1 ARG A 10 1.058 -1.552 -4.286 1.00 0.00 N ATOM 150 NH2 ARG A 10 3.019 -0.618 -4.703 1.00 0.00 N ATOM 0 H ARG A 10 1.587 -3.572 -0.056 1.00 0.00 H new ATOM 0 HA ARG A 10 -0.564 -2.347 1.532 1.00 0.00 H new ATOM 0 HB2 ARG A 10 0.743 -0.168 0.921 1.00 0.00 H new ATOM 0 HB3 ARG A 10 1.528 -1.294 2.011 1.00 0.00 H new ATOM 0 HG2 ARG A 10 2.962 -0.372 -0.011 1.00 0.00 H new ATOM 0 HG3 ARG A 10 3.044 -2.094 0.300 1.00 0.00 H new ATOM 0 HD2 ARG A 10 1.739 -2.656 -1.600 1.00 0.00 H new ATOM 0 HD3 ARG A 10 0.715 -1.243 -1.440 1.00 0.00 H new ATOM 0 HE ARG A 10 3.261 -0.332 -2.345 1.00 0.00 H new ATOM 0 HH11 ARG A 10 0.341 -1.872 -3.634 1.00 0.00 H new ATOM 0 HH12 ARG A 10 0.900 -1.620 -5.291 1.00 0.00 H new ATOM 0 HH21 ARG A 10 3.890 -0.185 -4.395 1.00 0.00 H new ATOM 0 HH22 ARG A 10 2.817 -0.704 -5.699 1.00 0.00 H new ATOM 163 N THR A 11 -0.873 -2.405 -1.470 1.00 0.00 N ATOM 164 CA THR A 11 -2.045 -2.527 -2.399 1.00 0.00 C ATOM 165 C THR A 11 -3.227 -3.298 -1.716 1.00 0.00 C ATOM 166 O THR A 11 -4.375 -2.919 -1.764 1.00 0.00 O ATOM 167 CB THR A 11 -1.518 -3.143 -3.689 1.00 0.00 C ATOM 168 OG1 THR A 11 -1.391 -2.247 -4.783 1.00 0.00 O ATOM 169 CG2 THR A 11 -2.455 -4.281 -4.185 1.00 0.00 C ATOM 0 H THR A 11 -0.004 -2.836 -1.786 1.00 0.00 H new ATOM 0 HA THR A 11 -2.487 -1.562 -2.646 1.00 0.00 H new ATOM 0 HB THR A 11 -0.525 -3.494 -3.408 1.00 0.00 H new ATOM 0 HG1 THR A 11 -1.046 -2.730 -5.563 1.00 0.00 H new ATOM 0 HG21 THR A 11 -2.057 -4.704 -5.107 1.00 0.00 H new ATOM 0 HG22 THR A 11 -2.516 -5.060 -3.425 1.00 0.00 H new ATOM 0 HG23 THR A 11 -3.450 -3.878 -4.371 1.00 0.00 H new ATOM 177 N ARG A 12 -2.765 -4.321 -0.999 1.00 0.00 N ATOM 178 CA ARG A 12 -3.399 -5.162 0.084 1.00 0.00 C ATOM 179 C ARG A 12 -4.008 -4.475 1.356 1.00 0.00 C ATOM 180 O ARG A 12 -5.172 -4.671 1.685 1.00 0.00 O ATOM 181 CB ARG A 12 -2.291 -6.300 0.289 1.00 0.00 C ATOM 182 CG ARG A 12 -2.264 -7.127 1.558 1.00 0.00 C ATOM 183 CD ARG A 12 -2.455 -6.337 2.883 1.00 0.00 C ATOM 184 NE ARG A 12 -2.815 -7.236 4.001 1.00 0.00 N ATOM 185 CZ ARG A 12 -1.960 -7.831 4.827 1.00 0.00 C ATOM 186 NH1 ARG A 12 -0.670 -7.855 4.659 1.00 0.00 N ATOM 187 NH2 ARG A 12 -2.442 -8.409 5.867 1.00 0.00 N ATOM 0 H ARG A 12 -1.812 -4.644 -1.166 1.00 0.00 H new ATOM 0 HA ARG A 12 -4.375 -5.545 -0.215 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -2.385 -6.995 -0.546 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -1.316 -5.821 0.197 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -3.045 -7.884 1.493 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -1.311 -7.655 1.605 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -1.536 -5.803 3.125 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -3.235 -5.587 2.752 1.00 0.00 H new ATOM 0 HE ARG A 12 -3.808 -7.415 4.152 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -0.253 -7.396 3.849 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -0.076 -8.333 5.337 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -3.448 -8.400 6.035 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -1.819 -8.877 6.525 1.00 0.00 H new ATOM 200 N HIS A 13 -3.164 -3.741 2.069 1.00 0.00 N ATOM 201 CA HIS A 13 -3.304 -2.417 2.820 1.00 0.00 C ATOM 202 C HIS A 13 -3.956 -1.176 2.023 1.00 0.00 C ATOM 203 O HIS A 13 -4.641 -0.344 2.547 1.00 0.00 O ATOM 204 CB HIS A 13 -2.186 -2.037 3.842 1.00 0.00 C ATOM 205 CG HIS A 13 -1.599 -3.209 4.619 1.00 0.00 C ATOM 206 ND1 HIS A 13 -2.333 -4.311 5.034 1.00 0.00 N ATOM 207 CD2 HIS A 13 -0.276 -3.294 5.084 1.00 0.00 C ATOM 208 CE1 HIS A 13 -1.355 -4.987 5.716 1.00 0.00 C ATOM 209 NE2 HIS A 13 -0.102 -4.448 5.821 1.00 0.00 N ATOM 0 H HIS A 13 -2.207 -4.079 2.173 1.00 0.00 H new ATOM 0 HA HIS A 13 -4.115 -2.712 3.486 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -1.380 -1.536 3.306 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -2.593 -1.317 4.552 1.00 0.00 H new ATOM 0 HD2 HIS A 13 0.494 -2.562 4.892 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -1.573 -5.943 6.169 1.00 0.00 H new ATOM 0 HE2 HIS A 13 0.724 -4.799 6.305 1.00 0.00 H new ATOM 217 N LEU A 14 -3.720 -1.324 0.780 1.00 0.00 N ATOM 218 CA LEU A 14 -4.773 -0.731 -0.129 1.00 0.00 C ATOM 219 C LEU A 14 -6.279 -1.158 0.084 1.00 0.00 C ATOM 220 O LEU A 14 -7.003 -0.219 0.430 1.00 0.00 O ATOM 221 CB LEU A 14 -4.208 -0.577 -1.598 1.00 0.00 C ATOM 222 CG LEU A 14 -5.336 -0.315 -2.606 1.00 0.00 C ATOM 223 CD1 LEU A 14 -5.638 1.167 -2.810 1.00 0.00 C ATOM 224 CD2 LEU A 14 -5.156 -0.933 -3.976 1.00 0.00 C ATOM 0 H LEU A 14 -2.920 -1.786 0.347 1.00 0.00 H new ATOM 0 HA LEU A 14 -4.954 0.286 0.218 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -3.491 0.244 -1.630 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -3.669 -1.482 -1.879 1.00 0.00 H new ATOM 0 HG LEU A 14 -6.173 -0.815 -2.118 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -6.445 1.278 -3.535 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -5.939 1.611 -1.861 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -4.746 1.672 -3.180 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -6.012 -0.683 -4.603 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -4.245 -0.546 -4.433 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -5.081 -2.016 -3.880 1.00 0.00 H new ATOM 236 N PRO A 15 -6.715 -2.375 0.065 1.00 0.00 N ATOM 237 CA PRO A 15 -7.967 -2.574 0.935 1.00 0.00 C ATOM 238 C PRO A 15 -8.006 -2.261 2.473 1.00 0.00 C ATOM 239 O PRO A 15 -8.902 -2.560 3.207 1.00 0.00 O ATOM 240 CB PRO A 15 -8.120 -4.094 0.765 1.00 0.00 C ATOM 241 CG PRO A 15 -7.942 -4.223 -0.745 1.00 0.00 C ATOM 242 CD PRO A 15 -6.597 -3.433 -0.917 1.00 0.00 C ATOM 0 HA PRO A 15 -8.718 -1.856 0.605 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -7.366 -4.651 1.321 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -9.093 -4.453 1.100 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -7.863 -5.260 -1.070 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -8.765 -3.776 -1.303 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -5.730 -4.066 -0.727 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -6.487 -3.037 -1.927 1.00 0.00 H new ATOM 250 N LEU A 16 -6.822 -1.749 2.902 1.00 0.00 N ATOM 251 CA LEU A 16 -6.819 -0.855 4.072 1.00 0.00 C ATOM 252 C LEU A 16 -7.326 0.617 3.801 1.00 0.00 C ATOM 253 O LEU A 16 -6.851 1.592 4.373 1.00 0.00 O ATOM 254 CB LEU A 16 -5.510 -1.012 4.892 1.00 0.00 C ATOM 255 CG LEU A 16 -5.650 -1.142 6.419 1.00 0.00 C ATOM 256 CD1 LEU A 16 -4.580 -2.009 7.062 1.00 0.00 C ATOM 257 CD2 LEU A 16 -5.572 0.209 7.129 1.00 0.00 C ATOM 0 H LEU A 16 -5.911 -1.930 2.479 1.00 0.00 H new ATOM 0 HA LEU A 16 -7.611 -1.195 4.739 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -4.984 -1.893 4.524 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -4.875 -0.151 4.683 1.00 0.00 H new ATOM 0 HG LEU A 16 -6.630 -1.603 6.540 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -4.745 -2.053 8.138 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -4.629 -3.015 6.646 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -3.597 -1.582 6.863 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -5.676 0.062 8.204 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -4.610 0.676 6.918 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -6.374 0.855 6.772 1.00 0.00 H new ATOM 269 N GLN A 17 -8.385 0.700 2.983 1.00 0.00 N ATOM 270 CA GLN A 17 -8.843 1.888 2.227 1.00 0.00 C ATOM 271 C GLN A 17 -9.832 2.894 2.896 1.00 0.00 C ATOM 272 O GLN A 17 -10.992 3.019 2.508 1.00 0.00 O ATOM 273 CB GLN A 17 -9.256 1.436 0.795 1.00 0.00 C ATOM 274 CG GLN A 17 -10.410 0.392 0.688 1.00 0.00 C ATOM 275 CD GLN A 17 -11.727 0.942 0.145 1.00 0.00 C ATOM 276 OE1 GLN A 17 -11.944 2.144 0.045 1.00 0.00 O ATOM 277 NE2 GLN A 17 -12.648 0.088 -0.220 1.00 0.00 N ATOM 0 H GLN A 17 -8.986 -0.107 2.817 1.00 0.00 H new ATOM 0 HA GLN A 17 -7.976 2.548 2.198 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -9.547 2.322 0.231 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -8.376 1.020 0.304 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -10.082 -0.425 0.046 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -10.590 -0.031 1.676 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -12.475 -0.914 -0.140 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -13.539 0.424 -0.585 1.00 0.00 H new ATOM 286 N PHE A 18 -9.317 3.725 3.791 1.00 0.00 N ATOM 287 CA PHE A 18 -9.442 5.189 3.883 1.00 0.00 C ATOM 288 C PHE A 18 -8.961 6.037 2.633 1.00 0.00 C ATOM 289 O PHE A 18 -9.387 7.152 2.361 1.00 0.00 O ATOM 290 CB PHE A 18 -8.532 5.602 5.072 1.00 0.00 C ATOM 291 CG PHE A 18 -8.987 5.877 6.478 1.00 0.00 C ATOM 292 CD1 PHE A 18 -8.898 4.846 7.415 1.00 0.00 C ATOM 293 CD2 PHE A 18 -9.158 7.195 6.888 1.00 0.00 C ATOM 294 CE1 PHE A 18 -8.918 5.144 8.764 1.00 0.00 C ATOM 295 CE2 PHE A 18 -9.179 7.492 8.240 1.00 0.00 C ATOM 296 CZ PHE A 18 -9.048 6.470 9.187 1.00 0.00 C ATOM 0 H PHE A 18 -8.742 3.363 4.551 1.00 0.00 H new ATOM 0 HA PHE A 18 -10.507 5.401 3.976 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -7.780 4.817 5.154 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -8.015 6.505 4.748 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -8.814 3.820 7.087 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -9.274 7.981 6.157 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -8.833 4.351 9.493 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -9.297 8.515 8.565 1.00 0.00 H new ATOM 0 HZ PHE A 18 -9.047 6.705 10.241 1.00 0.00 H new ATOM 306 N SER A 19 -8.137 5.339 1.806 1.00 0.00 N ATOM 307 CA SER A 19 -7.442 5.734 0.564 1.00 0.00 C ATOM 308 C SER A 19 -7.856 4.729 -0.567 1.00 0.00 C ATOM 309 O SER A 19 -7.562 3.536 -0.503 1.00 0.00 O ATOM 310 CB SER A 19 -5.920 5.873 0.810 1.00 0.00 C ATOM 311 OG SER A 19 -5.475 5.831 2.172 1.00 0.00 O ATOM 0 H SER A 19 -7.922 4.367 2.028 1.00 0.00 H new ATOM 0 HA SER A 19 -7.743 6.726 0.226 1.00 0.00 H new ATOM 0 HB2 SER A 19 -5.414 5.077 0.264 1.00 0.00 H new ATOM 0 HB3 SER A 19 -5.591 6.817 0.375 1.00 0.00 H new ATOM 0 HG SER A 19 -4.500 5.927 2.201 1.00 0.00 H new ATOM 317 N ARG A 20 -8.411 5.247 -1.665 1.00 0.00 N ATOM 318 CA ARG A 20 -8.334 4.609 -3.010 1.00 0.00 C ATOM 319 C ARG A 20 -7.144 5.149 -3.883 1.00 0.00 C ATOM 320 O ARG A 20 -7.331 5.913 -4.827 1.00 0.00 O ATOM 321 CB ARG A 20 -9.722 4.536 -3.668 1.00 0.00 C ATOM 322 CG ARG A 20 -10.463 3.173 -3.660 1.00 0.00 C ATOM 323 CD ARG A 20 -9.758 2.064 -4.468 1.00 0.00 C ATOM 324 NE ARG A 20 -10.622 0.866 -4.611 1.00 0.00 N ATOM 325 CZ ARG A 20 -10.431 -0.120 -5.483 1.00 0.00 C ATOM 326 NH1 ARG A 20 -9.587 -0.076 -6.472 1.00 0.00 N ATOM 327 NH2 ARG A 20 -11.139 -1.182 -5.344 1.00 0.00 N ATOM 0 H ARG A 20 -8.932 6.124 -1.661 1.00 0.00 H new ATOM 0 HA ARG A 20 -8.049 3.563 -2.893 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -10.363 5.267 -3.176 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -9.616 4.852 -4.706 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -10.575 2.840 -2.628 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -11.467 3.316 -4.060 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -9.493 2.443 -5.455 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -8.828 1.786 -3.973 1.00 0.00 H new ATOM 0 HE ARG A 20 -11.428 0.793 -3.990 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -9.016 0.756 -6.619 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -9.496 -0.874 -7.101 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -11.818 -1.247 -4.585 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -11.023 -1.961 -5.992 1.00 0.00 H new ATOM 340 N THR A 21 -5.919 4.847 -3.451 1.00 0.00 N ATOM 341 CA THR A 21 -4.704 5.637 -3.787 1.00 0.00 C ATOM 342 C THR A 21 -4.606 6.992 -2.982 1.00 0.00 C ATOM 343 O THR A 21 -4.445 8.077 -3.532 1.00 0.00 O ATOM 344 CB THR A 21 -4.502 5.716 -5.310 1.00 0.00 C ATOM 345 OG1 THR A 21 -5.056 6.884 -5.906 1.00 0.00 O ATOM 346 CG2 THR A 21 -5.192 4.503 -5.995 1.00 0.00 C ATOM 0 H THR A 21 -5.726 4.044 -2.853 1.00 0.00 H new ATOM 0 HA THR A 21 -3.824 5.103 -3.428 1.00 0.00 H new ATOM 0 HB THR A 21 -3.422 5.728 -5.456 1.00 0.00 H new ATOM 0 HG1 THR A 21 -6.015 6.928 -5.710 1.00 0.00 H new ATOM 0 HG21 THR A 21 -5.046 4.563 -7.074 1.00 0.00 H new ATOM 0 HG22 THR A 21 -4.755 3.577 -5.621 1.00 0.00 H new ATOM 0 HG23 THR A 21 -6.259 4.517 -5.772 1.00 0.00 H new ATOM 354 N GLY A 22 -4.860 6.884 -1.663 1.00 0.00 N ATOM 355 CA GLY A 22 -4.725 7.999 -0.692 1.00 0.00 C ATOM 356 C GLY A 22 -3.620 7.900 0.403 1.00 0.00 C ATOM 357 O GLY A 22 -3.776 8.632 1.385 1.00 0.00 O ATOM 0 H GLY A 22 -5.168 6.012 -1.232 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -4.549 8.913 -1.259 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -5.683 8.117 -0.186 1.00 0.00 H new ATOM 361 N PRO A 23 -2.515 7.101 0.351 1.00 0.00 N ATOM 362 CA PRO A 23 -2.046 6.301 -0.837 1.00 0.00 C ATOM 363 C PRO A 23 -1.840 4.754 -0.767 1.00 0.00 C ATOM 364 O PRO A 23 -0.982 4.310 0.047 1.00 0.00 O ATOM 365 CB PRO A 23 -0.678 7.039 -0.926 1.00 0.00 C ATOM 366 CG PRO A 23 -0.150 6.996 0.511 1.00 0.00 C ATOM 367 CD PRO A 23 -1.405 7.237 1.342 1.00 0.00 C ATOM 0 HA PRO A 23 -2.776 6.286 -1.647 1.00 0.00 H new ATOM 0 HB2 PRO A 23 0.002 6.541 -1.618 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -0.798 8.063 -1.279 1.00 0.00 H new ATOM 0 HG2 PRO A 23 0.310 6.036 0.744 1.00 0.00 H new ATOM 0 HG3 PRO A 23 0.605 7.762 0.687 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -1.497 6.510 2.149 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -1.397 8.225 1.802 1.00 0.00 H new ATOM 375 N LEU A 24 -2.399 3.857 -1.602 1.00 0.00 N ATOM 376 CA LEU A 24 -2.079 2.396 -1.428 1.00 0.00 C ATOM 377 C LEU A 24 -2.039 1.384 -2.600 1.00 0.00 C ATOM 378 O LEU A 24 -2.960 1.211 -3.360 1.00 0.00 O ATOM 379 CB LEU A 24 -2.893 1.825 -0.222 1.00 0.00 C ATOM 380 CG LEU A 24 -3.221 2.712 0.991 1.00 0.00 C ATOM 381 CD1 LEU A 24 -4.469 2.276 1.751 1.00 0.00 C ATOM 382 CD2 LEU A 24 -2.093 2.714 2.023 1.00 0.00 C ATOM 0 H LEU A 24 -3.038 4.081 -2.365 1.00 0.00 H new ATOM 0 HA LEU A 24 -1.002 2.470 -1.275 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.840 1.459 -0.618 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.348 0.958 0.152 1.00 0.00 H new ATOM 0 HG LEU A 24 -3.373 3.698 0.551 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -4.636 2.949 2.592 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -5.331 2.308 1.084 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -4.333 1.260 2.120 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -2.368 3.353 2.862 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.925 1.698 2.381 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -1.180 3.092 1.563 1.00 0.00 H new ATOM 394 N CYS A 25 -0.900 0.692 -2.738 1.00 0.00 N ATOM 395 CA CYS A 25 0.474 1.274 -2.456 1.00 0.00 C ATOM 396 C CYS A 25 1.481 1.440 -3.632 1.00 0.00 C ATOM 397 O CYS A 25 2.593 1.855 -3.238 1.00 0.00 O ATOM 398 CB CYS A 25 0.983 0.621 -1.107 1.00 0.00 C ATOM 399 SG CYS A 25 2.167 1.773 -0.252 1.00 0.00 S ATOM 0 H CYS A 25 -0.875 -0.281 -3.044 1.00 0.00 H new ATOM 0 HA CYS A 25 0.375 2.351 -2.317 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.136 0.406 -0.455 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.474 -0.330 -1.316 1.00 0.00 H new ATOM 0 HG CYS A 25 2.513 1.267 0.895 1.00 0.00 H new ATOM 405 N PRO A 26 1.204 1.414 -4.849 1.00 0.00 N ATOM 406 CA PRO A 26 1.759 2.473 -5.751 1.00 0.00 C ATOM 407 C PRO A 26 1.061 3.852 -5.596 1.00 0.00 C ATOM 408 O PRO A 26 1.321 4.776 -6.387 1.00 0.00 O ATOM 409 CB PRO A 26 1.612 1.850 -7.121 1.00 0.00 C ATOM 410 CG PRO A 26 0.712 0.624 -6.906 1.00 0.00 C ATOM 411 CD PRO A 26 -0.008 0.886 -5.558 1.00 0.00 C ATOM 0 HA PRO A 26 2.792 2.734 -5.521 1.00 0.00 H new ATOM 0 HB2 PRO A 26 1.164 2.550 -7.827 1.00 0.00 H new ATOM 0 HB3 PRO A 26 2.581 1.562 -7.529 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -0.004 0.512 -7.720 1.00 0.00 H new ATOM 0 HG3 PRO A 26 1.298 -0.294 -6.868 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -0.820 1.609 -5.631 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -0.422 -0.014 -5.103 1.00 0.00 H new ATOM 419 N ALA A 27 0.207 4.079 -4.596 1.00 0.00 N ATOM 420 CA ALA A 27 0.160 5.473 -4.038 1.00 0.00 C ATOM 421 C ALA A 27 1.388 5.737 -3.096 1.00 0.00 C ATOM 422 O ALA A 27 1.536 6.828 -2.543 1.00 0.00 O ATOM 423 CB ALA A 27 -1.239 5.626 -3.418 1.00 0.00 C ATOM 0 H ALA A 27 -0.420 3.396 -4.171 1.00 0.00 H new ATOM 0 HA ALA A 27 0.274 6.256 -4.787 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -1.341 6.624 -2.991 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -1.996 5.482 -4.189 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -1.373 4.881 -2.634 1.00 0.00 H new ATOM 429 N CYS A 28 2.398 4.826 -2.997 1.00 0.00 N ATOM 430 CA CYS A 28 3.343 4.910 -1.846 1.00 0.00 C ATOM 431 C CYS A 28 4.496 5.966 -1.975 1.00 0.00 C ATOM 432 O CYS A 28 5.312 5.907 -2.898 1.00 0.00 O ATOM 433 CB CYS A 28 3.783 3.510 -1.385 1.00 0.00 C ATOM 434 SG CYS A 28 5.558 3.138 -1.572 1.00 0.00 S ATOM 0 H CYS A 28 2.574 4.068 -3.657 1.00 0.00 H new ATOM 0 HA CYS A 28 2.770 5.344 -1.026 1.00 0.00 H new ATOM 0 HB2 CYS A 28 3.514 3.392 -0.335 1.00 0.00 H new ATOM 0 HB3 CYS A 28 3.214 2.768 -1.945 1.00 0.00 H new ATOM 0 HG CYS A 28 5.722 1.854 -1.690 1.00 0.00 H new ATOM 440 N MET A 29 4.480 7.022 -1.160 1.00 0.00 N ATOM 441 CA MET A 29 5.670 7.829 -0.781 1.00 0.00 C ATOM 442 C MET A 29 6.206 7.522 0.658 1.00 0.00 C ATOM 443 O MET A 29 6.023 8.299 1.594 1.00 0.00 O ATOM 444 CB MET A 29 5.295 9.311 -1.072 1.00 0.00 C ATOM 445 CG MET A 29 4.353 9.970 -0.040 1.00 0.00 C ATOM 446 SD MET A 29 3.084 10.976 -0.843 1.00 0.00 S ATOM 447 CE MET A 29 3.980 12.522 -1.067 1.00 0.00 C ATOM 0 H MET A 29 3.621 7.359 -0.726 1.00 0.00 H new ATOM 0 HA MET A 29 6.543 7.562 -1.377 1.00 0.00 H new ATOM 0 HB2 MET A 29 6.213 9.896 -1.127 1.00 0.00 H new ATOM 0 HB3 MET A 29 4.824 9.363 -2.054 1.00 0.00 H new ATOM 0 HG2 MET A 29 3.877 9.198 0.564 1.00 0.00 H new ATOM 0 HG3 MET A 29 4.935 10.592 0.639 1.00 0.00 H new ATOM 0 HE1 MET A 29 3.332 13.251 -1.553 1.00 0.00 H new ATOM 0 HE2 MET A 29 4.293 12.905 -0.096 1.00 0.00 H new ATOM 0 HE3 MET A 29 4.858 12.347 -1.688 1.00 0.00 H new ATOM 457 N LYS A 30 6.745 6.315 0.875 1.00 0.00 N ATOM 458 CA LYS A 30 6.796 5.610 2.189 1.00 0.00 C ATOM 459 C LYS A 30 8.273 5.368 2.646 1.00 0.00 C ATOM 460 O LYS A 30 8.666 5.747 3.749 1.00 0.00 O ATOM 461 CB LYS A 30 5.899 4.327 2.164 1.00 0.00 C ATOM 462 CG LYS A 30 4.368 4.509 1.957 1.00 0.00 C ATOM 463 CD LYS A 30 3.879 5.976 1.821 1.00 0.00 C ATOM 464 CE LYS A 30 2.398 6.255 2.176 1.00 0.00 C ATOM 465 NZ LYS A 30 1.974 5.495 3.372 1.00 0.00 N ATOM 0 H LYS A 30 7.175 5.774 0.125 1.00 0.00 H new ATOM 0 HA LYS A 30 6.367 6.250 2.960 1.00 0.00 H new ATOM 0 HB2 LYS A 30 6.268 3.677 1.371 1.00 0.00 H new ATOM 0 HB3 LYS A 30 6.048 3.797 3.105 1.00 0.00 H new ATOM 0 HG2 LYS A 30 4.073 3.962 1.061 1.00 0.00 H new ATOM 0 HG3 LYS A 30 3.849 4.048 2.797 1.00 0.00 H new ATOM 0 HD2 LYS A 30 4.504 6.603 2.457 1.00 0.00 H new ATOM 0 HD3 LYS A 30 4.048 6.296 0.793 1.00 0.00 H new ATOM 0 HE2 LYS A 30 2.260 7.322 2.354 1.00 0.00 H new ATOM 0 HE3 LYS A 30 1.764 5.988 1.331 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 1.098 5.906 3.752 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 1.806 4.502 3.111 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 2.720 5.541 4.095 1.00 0.00 H new ATOM 478 N ALA A 31 9.135 4.871 1.754 1.00 0.00 N ATOM 479 CA ALA A 31 10.567 4.621 2.080 1.00 0.00 C ATOM 480 C ALA A 31 11.489 4.531 0.822 1.00 0.00 C ATOM 481 O ALA A 31 11.829 3.487 0.266 1.00 0.00 O ATOM 482 CB ALA A 31 10.581 3.353 2.956 1.00 0.00 C ATOM 0 H ALA A 31 8.879 4.630 0.797 1.00 0.00 H new ATOM 0 HA ALA A 31 10.996 5.465 2.620 1.00 0.00 H new ATOM 0 HB1 ALA A 31 11.608 3.113 3.232 1.00 0.00 H new ATOM 0 HB2 ALA A 31 9.994 3.527 3.858 1.00 0.00 H new ATOM 0 HB3 ALA A 31 10.151 2.521 2.399 1.00 0.00 H new TER 488 ALA A 31