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 -69:sc= -3.44! USER MOD Set 1.2: A 7 CYS SG : rot -66:sc= -1.8 USER MOD Set 1.3: A 25 CYS SG : rot -155:sc= -8.37! USER MOD Set 1.4: A 28 CYS SG : rot -120:sc= -3.32! USER MOD Set 1.5: A 30 LYS NZ :NH3+ -153:sc= 0.996 (180deg=-1.95!) USER MOD Set 2.1: A 9 ASN : amide:sc= -2.2 X(o=-4.6,f=-4.3!) USER MOD Set 2.2: A 13 HIS : no HD1:sc= -2.4! C(o=-4.6!,f=-7.3!) USER MOD Single : A 1 ILE N :NH3+ -176:sc= -2.99! (180deg=-3.21!) USER MOD Single : A 6 THR OG1 : rot 131:sc= 0.555 USER MOD Single : A 11 THR OG1 : rot 78:sc= 0.356 USER MOD Single : A 17 GLN : amide:sc= -0.111 K(o=-0.11,f=-2.9!) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 39:sc= 0.621 USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 11.305 2.331 3.302 1.00 0.00 N ATOM 2 CA ILE A 1 10.358 2.128 4.457 1.00 0.00 C ATOM 3 C ILE A 1 9.296 1.013 4.203 1.00 0.00 C ATOM 4 O ILE A 1 9.285 -0.030 4.857 1.00 0.00 O ATOM 5 CB ILE A 1 9.873 3.508 4.996 1.00 0.00 C ATOM 6 CG1 ILE A 1 10.879 4.228 5.949 1.00 0.00 C ATOM 7 CG2 ILE A 1 8.436 3.563 5.571 1.00 0.00 C ATOM 8 CD1 ILE A 1 10.861 5.742 5.664 1.00 0.00 C ATOM 0 H1 ILE A 1 12.024 3.036 3.562 1.00 0.00 H new ATOM 0 H2 ILE A 1 11.771 1.430 3.072 1.00 0.00 H new ATOM 0 H3 ILE A 1 10.775 2.668 2.473 1.00 0.00 H new ATOM 0 HA ILE A 1 10.885 1.685 5.302 1.00 0.00 H new ATOM 0 HB ILE A 1 9.833 4.076 4.067 1.00 0.00 H new ATOM 0 HG12 ILE A 1 10.611 4.039 6.988 1.00 0.00 H new ATOM 0 HG13 ILE A 1 11.884 3.831 5.802 1.00 0.00 H new ATOM 0 HG21 ILE A 1 8.219 4.575 5.912 1.00 0.00 H new ATOM 0 HG22 ILE A 1 7.723 3.281 4.796 1.00 0.00 H new ATOM 0 HG23 ILE A 1 8.353 2.872 6.410 1.00 0.00 H new ATOM 0 HD11 ILE A 1 11.563 6.246 6.329 1.00 0.00 H new ATOM 0 HD12 ILE A 1 11.150 5.921 4.628 1.00 0.00 H new ATOM 0 HD13 ILE A 1 9.857 6.132 5.833 1.00 0.00 H new ATOM 21 N CYS A 2 8.380 1.228 3.252 1.00 0.00 N ATOM 22 CA CYS A 2 7.240 0.306 2.981 1.00 0.00 C ATOM 23 C CYS A 2 7.303 -0.708 1.784 1.00 0.00 C ATOM 24 O CYS A 2 7.427 -1.918 2.012 1.00 0.00 O ATOM 25 CB CYS A 2 5.980 1.172 2.984 1.00 0.00 C ATOM 26 SG CYS A 2 4.444 0.258 2.680 1.00 0.00 S ATOM 0 H CYS A 2 8.397 2.044 2.640 1.00 0.00 H new ATOM 0 HA CYS A 2 7.267 -0.437 3.778 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.903 1.678 3.947 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.084 1.947 2.224 1.00 0.00 H new ATOM 0 HG CYS A 2 4.419 -0.150 1.446 1.00 0.00 H new ATOM 32 N GLU A 3 7.373 -0.248 0.535 1.00 0.00 N ATOM 33 CA GLU A 3 8.004 -0.942 -0.622 1.00 0.00 C ATOM 34 C GLU A 3 7.496 -2.359 -1.056 1.00 0.00 C ATOM 35 O GLU A 3 6.780 -3.025 -0.307 1.00 0.00 O ATOM 36 CB GLU A 3 9.541 -0.878 -0.380 1.00 0.00 C ATOM 37 CG GLU A 3 10.441 -1.330 -1.563 1.00 0.00 C ATOM 38 CD GLU A 3 11.904 -0.927 -1.415 1.00 0.00 C ATOM 39 OE1 GLU A 3 12.835 -1.538 -1.926 1.00 0.00 O ATOM 40 OE2 GLU A 3 12.062 0.192 -0.660 1.00 0.00 O ATOM 0 H GLU A 3 6.979 0.656 0.275 1.00 0.00 H new ATOM 0 HA GLU A 3 7.679 -0.402 -1.512 1.00 0.00 H new ATOM 0 HB2 GLU A 3 9.805 0.147 -0.121 1.00 0.00 H new ATOM 0 HB3 GLU A 3 9.778 -1.496 0.486 1.00 0.00 H new ATOM 0 HG2 GLU A 3 10.381 -2.414 -1.659 1.00 0.00 H new ATOM 0 HG3 GLU A 3 10.049 -0.906 -2.488 1.00 0.00 H new ATOM 48 N GLU A 4 7.818 -2.841 -2.267 1.00 0.00 N ATOM 49 CA GLU A 4 7.124 -4.027 -2.846 1.00 0.00 C ATOM 50 C GLU A 4 7.194 -5.396 -2.117 1.00 0.00 C ATOM 51 O GLU A 4 7.740 -5.391 -1.008 1.00 0.00 O ATOM 52 CB GLU A 4 7.509 -4.069 -4.349 1.00 0.00 C ATOM 53 CG GLU A 4 9.028 -4.019 -4.675 1.00 0.00 C ATOM 54 CD GLU A 4 9.822 -5.185 -4.096 1.00 0.00 C ATOM 55 OE1 GLU A 4 9.359 -6.306 -3.921 1.00 0.00 O ATOM 56 OE2 GLU A 4 11.104 -4.845 -3.800 1.00 0.00 O ATOM 0 H GLU A 4 8.542 -2.442 -2.865 1.00 0.00 H new ATOM 0 HA GLU A 4 6.057 -3.867 -2.691 1.00 0.00 H new ATOM 0 HB2 GLU A 4 7.096 -4.980 -4.782 1.00 0.00 H new ATOM 0 HB3 GLU A 4 7.024 -3.231 -4.849 1.00 0.00 H new ATOM 0 HG2 GLU A 4 9.157 -4.006 -5.757 1.00 0.00 H new ATOM 0 HG3 GLU A 4 9.441 -3.085 -4.293 1.00 0.00 H new ATOM 64 N PRO A 5 6.580 -6.490 -2.520 1.00 0.00 N ATOM 65 CA PRO A 5 6.052 -7.520 -1.575 1.00 0.00 C ATOM 66 C PRO A 5 6.076 -7.196 -0.029 1.00 0.00 C ATOM 67 O PRO A 5 6.540 -7.969 0.802 1.00 0.00 O ATOM 68 CB PRO A 5 6.879 -8.692 -2.111 1.00 0.00 C ATOM 69 CG PRO A 5 6.764 -8.497 -3.644 1.00 0.00 C ATOM 70 CD PRO A 5 6.394 -7.003 -3.882 1.00 0.00 C ATOM 0 HA PRO A 5 4.973 -7.673 -1.570 1.00 0.00 H new ATOM 0 HB2 PRO A 5 7.914 -8.650 -1.771 1.00 0.00 H new ATOM 0 HB3 PRO A 5 6.478 -9.654 -1.791 1.00 0.00 H new ATOM 0 HG2 PRO A 5 7.704 -8.746 -4.137 1.00 0.00 H new ATOM 0 HG3 PRO A 5 6.002 -9.155 -4.061 1.00 0.00 H new ATOM 0 HD2 PRO A 5 7.050 -6.519 -4.606 1.00 0.00 H new ATOM 0 HD3 PRO A 5 5.373 -6.876 -4.242 1.00 0.00 H new ATOM 78 N THR A 6 5.683 -5.949 0.281 1.00 0.00 N ATOM 79 CA THR A 6 5.038 -5.383 1.492 1.00 0.00 C ATOM 80 C THR A 6 3.727 -4.647 1.012 1.00 0.00 C ATOM 81 O THR A 6 2.677 -4.846 1.605 1.00 0.00 O ATOM 82 CB THR A 6 5.996 -4.541 2.389 1.00 0.00 C ATOM 83 OG1 THR A 6 7.354 -4.743 2.015 1.00 0.00 O ATOM 84 CG2 THR A 6 5.934 -4.909 3.882 1.00 0.00 C ATOM 0 H THR A 6 5.828 -5.207 -0.404 1.00 0.00 H new ATOM 0 HA THR A 6 4.760 -6.178 2.185 1.00 0.00 H new ATOM 0 HB THR A 6 5.662 -3.514 2.242 1.00 0.00 H new ATOM 0 HG1 THR A 6 7.798 -3.875 1.913 1.00 0.00 H new ATOM 0 HG21 THR A 6 6.628 -4.281 4.441 1.00 0.00 H new ATOM 0 HG22 THR A 6 4.922 -4.751 4.254 1.00 0.00 H new ATOM 0 HG23 THR A 6 6.209 -5.956 4.010 1.00 0.00 H new ATOM 92 N CYS A 7 3.880 -3.770 0.027 1.00 0.00 N ATOM 93 CA CYS A 7 2.869 -2.986 -0.847 1.00 0.00 C ATOM 94 C CYS A 7 1.625 -3.606 -1.690 1.00 0.00 C ATOM 95 O CYS A 7 0.661 -2.947 -1.722 1.00 0.00 O ATOM 96 CB CYS A 7 3.686 -2.101 -1.738 1.00 0.00 C ATOM 97 SG CYS A 7 4.662 -0.796 -0.967 1.00 0.00 S ATOM 0 H CYS A 7 4.828 -3.523 -0.256 1.00 0.00 H new ATOM 0 HA CYS A 7 2.248 -2.560 -0.059 1.00 0.00 H new ATOM 0 HB2 CYS A 7 4.366 -2.735 -2.307 1.00 0.00 H new ATOM 0 HB3 CYS A 7 3.011 -1.634 -2.455 1.00 0.00 H new ATOM 0 HG CYS A 7 3.867 0.085 -0.436 1.00 0.00 H new ATOM 103 N ARG A 8 1.996 -4.723 -2.193 1.00 0.00 N ATOM 104 CA ARG A 8 1.118 -5.840 -2.577 1.00 0.00 C ATOM 105 C ARG A 8 0.231 -6.387 -1.395 1.00 0.00 C ATOM 106 O ARG A 8 -0.998 -6.371 -1.430 1.00 0.00 O ATOM 107 CB ARG A 8 1.918 -6.869 -3.402 1.00 0.00 C ATOM 108 CG ARG A 8 2.802 -6.349 -4.563 1.00 0.00 C ATOM 109 CD ARG A 8 3.318 -7.431 -5.524 1.00 0.00 C ATOM 110 NE ARG A 8 3.870 -6.828 -6.764 1.00 0.00 N ATOM 111 CZ ARG A 8 4.462 -7.504 -7.745 1.00 0.00 C ATOM 112 NH1 ARG A 8 4.792 -8.760 -7.679 1.00 0.00 N ATOM 113 NH2 ARG A 8 4.713 -6.873 -8.835 1.00 0.00 N ATOM 0 H ARG A 8 2.979 -4.927 -2.372 1.00 0.00 H new ATOM 0 HA ARG A 8 0.339 -5.480 -3.249 1.00 0.00 H new ATOM 0 HB2 ARG A 8 2.561 -7.419 -2.715 1.00 0.00 H new ATOM 0 HB3 ARG A 8 1.209 -7.585 -3.818 1.00 0.00 H new ATOM 0 HG2 ARG A 8 2.230 -5.619 -5.136 1.00 0.00 H new ATOM 0 HG3 ARG A 8 3.658 -5.823 -4.140 1.00 0.00 H new ATOM 0 HD2 ARG A 8 4.089 -8.023 -5.030 1.00 0.00 H new ATOM 0 HD3 ARG A 8 2.506 -8.113 -5.778 1.00 0.00 H new ATOM 0 HE ARG A 8 3.789 -5.817 -6.872 1.00 0.00 H new ATOM 0 HH11 ARG A 8 4.599 -9.294 -6.832 1.00 0.00 H new ATOM 0 HH12 ARG A 8 5.244 -9.211 -8.474 1.00 0.00 H new ATOM 0 HH21 ARG A 8 4.459 -5.889 -8.925 1.00 0.00 H new ATOM 0 HH22 ARG A 8 5.166 -7.356 -9.611 1.00 0.00 H new ATOM 126 N ASN A 9 0.912 -6.717 -0.291 1.00 0.00 N ATOM 127 CA ASN A 9 0.416 -6.652 1.105 1.00 0.00 C ATOM 128 C ASN A 9 -0.309 -5.319 1.559 1.00 0.00 C ATOM 129 O ASN A 9 -1.240 -5.428 2.350 1.00 0.00 O ATOM 130 CB ASN A 9 1.555 -7.227 2.012 1.00 0.00 C ATOM 131 CG ASN A 9 1.657 -6.659 3.426 1.00 0.00 C ATOM 132 OD1 ASN A 9 0.675 -6.266 4.043 1.00 0.00 O ATOM 133 ND2 ASN A 9 2.832 -6.601 3.998 1.00 0.00 N ATOM 0 H ASN A 9 1.873 -7.055 -0.341 1.00 0.00 H new ATOM 0 HA ASN A 9 -0.467 -7.281 1.215 1.00 0.00 H new ATOM 0 HB2 ASN A 9 1.418 -8.306 2.087 1.00 0.00 H new ATOM 0 HB3 ASN A 9 2.508 -7.061 1.509 1.00 0.00 H new ATOM 0 HD21 ASN A 9 2.921 -6.232 4.945 1.00 0.00 H new ATOM 0 HD22 ASN A 9 3.660 -6.925 3.497 1.00 0.00 H new ATOM 140 N ARG A 10 0.146 -4.124 1.211 1.00 0.00 N ATOM 141 CA ARG A 10 -0.411 -2.716 1.349 1.00 0.00 C ATOM 142 C ARG A 10 -1.507 -2.101 0.244 1.00 0.00 C ATOM 143 O ARG A 10 -2.148 -1.204 0.646 1.00 0.00 O ATOM 144 CB ARG A 10 0.662 -1.746 1.806 1.00 0.00 C ATOM 145 CG ARG A 10 1.584 -2.186 2.975 1.00 0.00 C ATOM 146 CD ARG A 10 1.821 -1.119 4.052 1.00 0.00 C ATOM 147 NE ARG A 10 2.438 -1.712 5.266 1.00 0.00 N ATOM 148 CZ ARG A 10 3.240 -1.069 6.109 1.00 0.00 C ATOM 149 NH1 ARG A 10 3.693 0.136 5.922 1.00 0.00 N ATOM 150 NH2 ARG A 10 3.600 -1.687 7.176 1.00 0.00 N ATOM 0 H ARG A 10 1.055 -4.075 0.750 1.00 0.00 H new ATOM 0 HA ARG A 10 -1.147 -2.858 2.140 1.00 0.00 H new ATOM 0 HB2 ARG A 10 1.294 -1.517 0.948 1.00 0.00 H new ATOM 0 HB3 ARG A 10 0.172 -0.817 2.097 1.00 0.00 H new ATOM 0 HG2 ARG A 10 1.150 -3.067 3.448 1.00 0.00 H new ATOM 0 HG3 ARG A 10 2.548 -2.486 2.564 1.00 0.00 H new ATOM 0 HD2 ARG A 10 2.468 -0.336 3.657 1.00 0.00 H new ATOM 0 HD3 ARG A 10 0.874 -0.647 4.315 1.00 0.00 H new ATOM 0 HE ARG A 10 2.230 -2.690 5.469 1.00 0.00 H new ATOM 0 HH11 ARG A 10 3.435 0.653 5.081 1.00 0.00 H new ATOM 0 HH12 ARG A 10 4.306 0.564 6.616 1.00 0.00 H new ATOM 0 HH21 ARG A 10 3.271 -2.637 7.351 1.00 0.00 H new ATOM 0 HH22 ARG A 10 4.215 -1.228 7.848 1.00 0.00 H new ATOM 163 N THR A 11 -1.306 -2.767 -0.754 1.00 0.00 N ATOM 164 CA THR A 11 -2.325 -2.895 -1.850 1.00 0.00 C ATOM 165 C THR A 11 -3.646 -3.569 -1.337 1.00 0.00 C ATOM 166 O THR A 11 -4.720 -3.119 -1.624 1.00 0.00 O ATOM 167 CB THR A 11 -1.641 -3.615 -3.009 1.00 0.00 C ATOM 168 OG1 THR A 11 -0.867 -2.785 -3.861 1.00 0.00 O ATOM 169 CG2 THR A 11 -2.697 -4.303 -3.915 1.00 0.00 C ATOM 0 H THR A 11 -0.443 -3.284 -0.924 1.00 0.00 H new ATOM 0 HA THR A 11 -2.665 -1.922 -2.204 1.00 0.00 H new ATOM 0 HB THR A 11 -0.970 -4.321 -2.520 1.00 0.00 H new ATOM 0 HG1 THR A 11 -0.008 -2.588 -3.433 1.00 0.00 H new ATOM 0 HG21 THR A 11 -2.194 -4.812 -4.737 1.00 0.00 H new ATOM 0 HG22 THR A 11 -3.261 -5.029 -3.329 1.00 0.00 H new ATOM 0 HG23 THR A 11 -3.378 -3.552 -4.315 1.00 0.00 H new ATOM 177 N ARG A 12 -3.323 -4.598 -0.585 1.00 0.00 N ATOM 178 CA ARG A 12 -4.084 -5.391 0.456 1.00 0.00 C ATOM 179 C ARG A 12 -4.678 -4.637 1.690 1.00 0.00 C ATOM 180 O ARG A 12 -5.875 -4.693 1.959 1.00 0.00 O ATOM 181 CB ARG A 12 -3.124 -6.646 0.705 1.00 0.00 C ATOM 182 CG ARG A 12 -3.105 -7.430 2.009 1.00 0.00 C ATOM 183 CD ARG A 12 -3.428 -6.592 3.283 1.00 0.00 C ATOM 184 NE ARG A 12 -3.612 -7.459 4.467 1.00 0.00 N ATOM 185 CZ ARG A 12 -4.736 -7.593 5.165 1.00 0.00 C ATOM 186 NH1 ARG A 12 -5.842 -6.959 4.911 1.00 0.00 N ATOM 187 NH2 ARG A 12 -4.720 -8.399 6.165 1.00 0.00 N ATOM 0 H ARG A 12 -2.383 -4.984 -0.676 1.00 0.00 H new ATOM 0 HA ARG A 12 -5.071 -5.693 0.105 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.343 -7.365 -0.085 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -2.106 -6.294 0.541 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -3.824 -8.246 1.936 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -2.121 -7.883 2.130 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -2.620 -5.885 3.470 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -4.332 -6.006 3.115 1.00 0.00 H new ATOM 0 HE ARG A 12 -2.806 -8.002 4.775 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -5.887 -6.305 4.129 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -6.665 -7.115 5.493 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -3.866 -8.907 6.397 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -5.561 -8.531 6.727 1.00 0.00 H new ATOM 200 N HIS A 13 -3.804 -3.963 2.422 1.00 0.00 N ATOM 201 CA HIS A 13 -3.868 -2.624 3.148 1.00 0.00 C ATOM 202 C HIS A 13 -4.384 -1.351 2.310 1.00 0.00 C ATOM 203 O HIS A 13 -5.047 -0.456 2.767 1.00 0.00 O ATOM 204 CB HIS A 13 -2.763 -2.327 4.208 1.00 0.00 C ATOM 205 CG HIS A 13 -2.396 -3.506 5.104 1.00 0.00 C ATOM 206 ND1 HIS A 13 -3.301 -4.167 5.923 1.00 0.00 N ATOM 207 CD2 HIS A 13 -1.101 -4.017 5.286 1.00 0.00 C ATOM 208 CE1 HIS A 13 -2.443 -5.029 6.553 1.00 0.00 C ATOM 209 NE2 HIS A 13 -1.114 -5.028 6.227 1.00 0.00 N ATOM 0 H HIS A 13 -2.881 -4.373 2.565 1.00 0.00 H new ATOM 0 HA HIS A 13 -4.729 -2.831 3.784 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -1.865 -1.990 3.690 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -3.097 -1.502 4.837 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -0.221 -3.669 4.765 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -2.815 -5.708 7.306 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -0.352 -5.608 6.578 1.00 0.00 H new ATOM 217 N LEU A 14 -4.104 -1.542 1.067 1.00 0.00 N ATOM 218 CA LEU A 14 -5.056 -0.888 0.098 1.00 0.00 C ATOM 219 C LEU A 14 -6.596 -1.217 0.232 1.00 0.00 C ATOM 220 O LEU A 14 -7.277 -0.237 0.542 1.00 0.00 O ATOM 221 CB LEU A 14 -4.401 -0.795 -1.339 1.00 0.00 C ATOM 222 CG LEU A 14 -5.440 -0.493 -2.426 1.00 0.00 C ATOM 223 CD1 LEU A 14 -5.550 0.990 -2.762 1.00 0.00 C ATOM 224 CD2 LEU A 14 -5.263 -1.243 -3.731 1.00 0.00 C ATOM 0 H LEU A 14 -3.326 -2.076 0.680 1.00 0.00 H new ATOM 0 HA LEU A 14 -5.182 0.146 0.419 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -3.638 -0.016 -1.340 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -3.898 -1.734 -1.569 1.00 0.00 H new ATOM 0 HG LEU A 14 -6.355 -0.849 -1.953 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -6.302 1.132 -3.538 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -5.839 1.545 -1.869 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -4.587 1.354 -3.119 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -6.051 -0.954 -4.427 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -4.292 -1.000 -4.161 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -5.319 -2.316 -3.545 1.00 0.00 H new ATOM 236 N PRO A 15 -7.092 -2.405 0.169 1.00 0.00 N ATOM 237 CA PRO A 15 -8.399 -2.529 0.971 1.00 0.00 C ATOM 238 C PRO A 15 -8.500 -2.236 2.488 1.00 0.00 C ATOM 239 O PRO A 15 -9.449 -2.478 3.186 1.00 0.00 O ATOM 240 CB PRO A 15 -8.640 -4.039 0.764 1.00 0.00 C ATOM 241 CG PRO A 15 -8.402 -4.152 -0.731 1.00 0.00 C ATOM 242 CD PRO A 15 -6.998 -3.455 -0.821 1.00 0.00 C ATOM 0 HA PRO A 15 -9.083 -1.757 0.618 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -7.949 -4.653 1.342 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -9.648 -4.341 1.048 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -8.380 -5.186 -1.075 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -9.164 -3.638 -1.317 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -6.188 -4.149 -0.597 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -6.809 -3.055 -1.817 1.00 0.00 H new ATOM 250 N LEU A 16 -7.304 -1.812 2.972 1.00 0.00 N ATOM 251 CA LEU A 16 -7.306 -0.931 4.163 1.00 0.00 C ATOM 252 C LEU A 16 -7.712 0.569 3.891 1.00 0.00 C ATOM 253 O LEU A 16 -7.082 1.516 4.350 1.00 0.00 O ATOM 254 CB LEU A 16 -6.051 -1.187 5.041 1.00 0.00 C ATOM 255 CG LEU A 16 -6.298 -1.361 6.551 1.00 0.00 C ATOM 256 CD1 LEU A 16 -5.775 -2.693 7.080 1.00 0.00 C ATOM 257 CD2 LEU A 16 -5.647 -0.287 7.407 1.00 0.00 C ATOM 0 H LEU A 16 -6.388 -2.046 2.588 1.00 0.00 H new ATOM 0 HA LEU A 16 -8.148 -1.223 4.790 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -5.551 -2.082 4.671 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -5.360 -0.356 4.901 1.00 0.00 H new ATOM 0 HG LEU A 16 -7.383 -1.299 6.633 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.975 -2.764 8.149 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -6.275 -3.512 6.562 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -4.701 -2.757 6.907 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -5.866 -0.477 8.458 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -4.568 -0.303 7.252 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -6.040 0.690 7.126 1.00 0.00 H new ATOM 269 N GLN A 17 -8.705 0.724 3.002 1.00 0.00 N ATOM 270 CA GLN A 17 -9.032 1.923 2.199 1.00 0.00 C ATOM 271 C GLN A 17 -9.940 3.042 2.799 1.00 0.00 C ATOM 272 O GLN A 17 -11.117 3.156 2.461 1.00 0.00 O ATOM 273 CB GLN A 17 -9.457 1.463 0.771 1.00 0.00 C ATOM 274 CG GLN A 17 -10.689 0.511 0.676 1.00 0.00 C ATOM 275 CD GLN A 17 -11.022 0.030 -0.734 1.00 0.00 C ATOM 276 OE1 GLN A 17 -10.557 -1.004 -1.201 1.00 0.00 O ATOM 277 NE2 GLN A 17 -11.828 0.760 -1.460 1.00 0.00 N ATOM 0 H GLN A 17 -9.352 -0.040 2.808 1.00 0.00 H new ATOM 0 HA GLN A 17 -8.103 2.493 2.182 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -9.668 2.352 0.177 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -8.606 0.964 0.307 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -10.507 -0.359 1.307 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -11.559 1.025 1.084 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -12.219 1.621 -1.078 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -12.066 0.468 -2.408 1.00 0.00 H new ATOM 286 N PHE A 18 -9.347 3.956 3.549 1.00 0.00 N ATOM 287 CA PHE A 18 -9.384 5.425 3.465 1.00 0.00 C ATOM 288 C PHE A 18 -8.896 6.083 2.109 1.00 0.00 C ATOM 289 O PHE A 18 -9.292 7.166 1.695 1.00 0.00 O ATOM 290 CB PHE A 18 -8.411 5.924 4.570 1.00 0.00 C ATOM 291 CG PHE A 18 -8.783 6.798 5.737 1.00 0.00 C ATOM 292 CD1 PHE A 18 -9.966 7.522 5.697 1.00 0.00 C ATOM 293 CD2 PHE A 18 -8.089 6.603 6.941 1.00 0.00 C ATOM 294 CE1 PHE A 18 -10.449 8.101 6.859 1.00 0.00 C ATOM 295 CE2 PHE A 18 -8.581 7.170 8.101 1.00 0.00 C ATOM 296 CZ PHE A 18 -9.762 7.927 8.069 1.00 0.00 C ATOM 0 H PHE A 18 -8.756 3.661 4.326 1.00 0.00 H new ATOM 0 HA PHE A 18 -10.431 5.711 3.561 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -7.968 5.027 5.002 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -7.614 6.453 4.046 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -10.505 7.633 4.768 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -7.182 6.017 6.961 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -11.356 8.687 6.833 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -8.056 7.030 9.034 1.00 0.00 H new ATOM 0 HZ PHE A 18 -10.142 8.375 8.975 1.00 0.00 H new ATOM 306 N SER A 19 -8.107 5.255 1.372 1.00 0.00 N ATOM 307 CA SER A 19 -7.354 5.512 0.127 1.00 0.00 C ATOM 308 C SER A 19 -7.782 4.449 -0.943 1.00 0.00 C ATOM 309 O SER A 19 -7.557 3.251 -0.783 1.00 0.00 O ATOM 310 CB SER A 19 -5.834 5.587 0.413 1.00 0.00 C ATOM 311 OG SER A 19 -5.421 5.414 1.774 1.00 0.00 O ATOM 0 H SER A 19 -7.973 4.290 1.673 1.00 0.00 H new ATOM 0 HA SER A 19 -7.596 6.489 -0.292 1.00 0.00 H new ATOM 0 HB2 SER A 19 -5.337 4.828 -0.191 1.00 0.00 H new ATOM 0 HB3 SER A 19 -5.472 6.556 0.069 1.00 0.00 H new ATOM 0 HG SER A 19 -4.445 5.480 1.830 1.00 0.00 H new ATOM 317 N ARG A 20 -8.267 4.914 -2.097 1.00 0.00 N ATOM 318 CA ARG A 20 -8.155 4.191 -3.394 1.00 0.00 C ATOM 319 C ARG A 20 -6.950 4.686 -4.271 1.00 0.00 C ATOM 320 O ARG A 20 -7.117 5.470 -5.203 1.00 0.00 O ATOM 321 CB ARG A 20 -9.521 4.058 -4.089 1.00 0.00 C ATOM 322 CG ARG A 20 -10.084 2.624 -4.305 1.00 0.00 C ATOM 323 CD ARG A 20 -9.093 1.671 -5.008 1.00 0.00 C ATOM 324 NE ARG A 20 -9.551 0.261 -4.940 1.00 0.00 N ATOM 325 CZ ARG A 20 -9.153 -0.713 -5.755 1.00 0.00 C ATOM 326 NH1 ARG A 20 -8.355 -0.546 -6.767 1.00 0.00 N ATOM 327 NH2 ARG A 20 -9.581 -1.900 -5.516 1.00 0.00 N ATOM 0 H ARG A 20 -8.754 5.807 -2.172 1.00 0.00 H new ATOM 0 HA ARG A 20 -7.872 3.158 -3.193 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -10.250 4.621 -3.506 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -9.450 4.541 -5.063 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -10.359 2.201 -3.339 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -10.997 2.686 -4.897 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -8.979 1.968 -6.051 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -8.111 1.758 -4.543 1.00 0.00 H new ATOM 0 HE ARG A 20 -10.223 0.020 -4.212 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -7.990 0.382 -6.981 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -8.094 -1.343 -7.348 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -10.203 -2.068 -4.725 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -9.299 -2.674 -6.117 1.00 0.00 H new ATOM 340 N THR A 21 -5.733 4.332 -3.861 1.00 0.00 N ATOM 341 CA THR A 21 -4.509 5.111 -4.189 1.00 0.00 C ATOM 342 C THR A 21 -4.436 6.493 -3.428 1.00 0.00 C ATOM 343 O THR A 21 -4.025 7.519 -3.961 1.00 0.00 O ATOM 344 CB THR A 21 -4.261 5.142 -5.706 1.00 0.00 C ATOM 345 OG1 THR A 21 -4.670 6.354 -6.333 1.00 0.00 O ATOM 346 CG2 THR A 21 -5.062 4.000 -6.395 1.00 0.00 C ATOM 0 H THR A 21 -5.553 3.503 -3.294 1.00 0.00 H new ATOM 0 HA THR A 21 -3.641 4.587 -3.788 1.00 0.00 H new ATOM 0 HB THR A 21 -3.183 5.034 -5.822 1.00 0.00 H new ATOM 0 HG1 THR A 21 -4.451 7.113 -5.753 1.00 0.00 H new ATOM 0 HG21 THR A 21 -4.882 4.027 -7.470 1.00 0.00 H new ATOM 0 HG22 THR A 21 -4.739 3.038 -5.997 1.00 0.00 H new ATOM 0 HG23 THR A 21 -6.126 4.134 -6.201 1.00 0.00 H new ATOM 354 N GLY A 22 -4.717 6.431 -2.113 1.00 0.00 N ATOM 355 CA GLY A 22 -4.597 7.588 -1.188 1.00 0.00 C ATOM 356 C GLY A 22 -3.511 7.534 -0.072 1.00 0.00 C ATOM 357 O GLY A 22 -3.656 8.343 0.849 1.00 0.00 O ATOM 0 H GLY A 22 -5.035 5.577 -1.655 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -4.410 8.477 -1.791 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -5.564 7.728 -0.704 1.00 0.00 H new ATOM 361 N PRO A 23 -2.434 6.698 -0.048 1.00 0.00 N ATOM 362 CA PRO A 23 -1.964 5.794 -1.158 1.00 0.00 C ATOM 363 C PRO A 23 -1.784 4.255 -0.953 1.00 0.00 C ATOM 364 O PRO A 23 -0.943 3.872 -0.089 1.00 0.00 O ATOM 365 CB PRO A 23 -0.583 6.502 -1.287 1.00 0.00 C ATOM 366 CG PRO A 23 -0.072 6.598 0.153 1.00 0.00 C ATOM 367 CD PRO A 23 -1.335 6.880 0.953 1.00 0.00 C ATOM 0 HA PRO A 23 -2.682 5.721 -1.975 1.00 0.00 H new ATOM 0 HB2 PRO A 23 0.100 5.930 -1.914 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -0.682 7.488 -1.741 1.00 0.00 H new ATOM 0 HG2 PRO A 23 0.408 5.673 0.472 1.00 0.00 H new ATOM 0 HG3 PRO A 23 0.663 7.395 0.267 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -1.440 6.193 1.793 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -1.331 7.889 1.365 1.00 0.00 H new ATOM 375 N LEU A 24 -2.340 3.293 -1.714 1.00 0.00 N ATOM 376 CA LEU A 24 -2.027 1.850 -1.412 1.00 0.00 C ATOM 377 C LEU A 24 -1.989 0.738 -2.478 1.00 0.00 C ATOM 378 O LEU A 24 -2.883 0.530 -3.262 1.00 0.00 O ATOM 379 CB LEU A 24 -2.858 1.404 -0.166 1.00 0.00 C ATOM 380 CG LEU A 24 -3.387 2.448 0.833 1.00 0.00 C ATOM 381 CD1 LEU A 24 -4.678 2.035 1.529 1.00 0.00 C ATOM 382 CD2 LEU A 24 -2.390 2.725 1.958 1.00 0.00 C ATOM 0 H LEU A 24 -2.972 3.453 -2.499 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.949 1.925 -1.269 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.719 0.847 -0.536 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.243 0.702 0.397 1.00 0.00 H new ATOM 0 HG LEU A 24 -3.557 3.327 0.211 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -4.988 2.821 2.217 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -5.458 1.876 0.784 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -4.513 1.112 2.084 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -2.806 3.468 2.638 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -2.192 1.803 2.504 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -1.459 3.102 1.535 1.00 0.00 H new ATOM 394 N CYS A 25 -0.885 -0.038 -2.503 1.00 0.00 N ATOM 395 CA CYS A 25 0.533 0.401 -2.290 1.00 0.00 C ATOM 396 C CYS A 25 1.498 0.548 -3.480 1.00 0.00 C ATOM 397 O CYS A 25 2.599 1.000 -3.117 1.00 0.00 O ATOM 398 CB CYS A 25 1.212 -0.375 -1.053 1.00 0.00 C ATOM 399 SG CYS A 25 1.508 1.053 0.240 1.00 0.00 S ATOM 0 H CYS A 25 -0.949 -1.040 -2.680 1.00 0.00 H new ATOM 0 HA CYS A 25 0.373 1.455 -2.062 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.559 -1.152 -0.655 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.145 -0.859 -1.342 1.00 0.00 H new ATOM 0 HG CYS A 25 2.480 0.722 1.037 1.00 0.00 H new ATOM 405 N PRO A 26 1.202 0.476 -4.736 1.00 0.00 N ATOM 406 CA PRO A 26 1.820 1.492 -5.642 1.00 0.00 C ATOM 407 C PRO A 26 1.090 2.864 -5.668 1.00 0.00 C ATOM 408 O PRO A 26 1.347 3.692 -6.555 1.00 0.00 O ATOM 409 CB PRO A 26 1.772 0.701 -6.925 1.00 0.00 C ATOM 410 CG PRO A 26 0.262 0.283 -6.865 1.00 0.00 C ATOM 411 CD PRO A 26 -0.036 -0.010 -5.377 1.00 0.00 C ATOM 0 HA PRO A 26 2.813 1.841 -5.358 1.00 0.00 H new ATOM 0 HB2 PRO A 26 2.013 1.300 -7.803 1.00 0.00 H new ATOM 0 HB3 PRO A 26 2.450 -0.152 -6.925 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -0.379 1.079 -7.243 1.00 0.00 H new ATOM 0 HG3 PRO A 26 0.075 -0.596 -7.482 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -0.919 0.521 -5.022 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -0.206 -1.071 -5.192 1.00 0.00 H new ATOM 419 N ALA A 27 0.235 3.183 -4.698 1.00 0.00 N ATOM 420 CA ALA A 27 0.169 4.615 -4.264 1.00 0.00 C ATOM 421 C ALA A 27 1.369 4.952 -3.300 1.00 0.00 C ATOM 422 O ALA A 27 1.572 6.111 -2.939 1.00 0.00 O ATOM 423 CB ALA A 27 -1.249 4.831 -3.711 1.00 0.00 C ATOM 0 H ALA A 27 -0.389 2.537 -4.215 1.00 0.00 H new ATOM 0 HA ALA A 27 0.308 5.330 -5.075 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -1.356 5.863 -3.378 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -1.980 4.625 -4.493 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -1.418 4.159 -2.870 1.00 0.00 H new ATOM 429 N CYS A 28 2.296 4.006 -2.982 1.00 0.00 N ATOM 430 CA CYS A 28 3.093 4.145 -1.734 1.00 0.00 C ATOM 431 C CYS A 28 4.297 5.152 -1.783 1.00 0.00 C ATOM 432 O CYS A 28 5.279 4.925 -2.488 1.00 0.00 O ATOM 433 CB CYS A 28 3.430 2.768 -1.125 1.00 0.00 C ATOM 434 SG CYS A 28 4.915 2.887 -0.050 1.00 0.00 S ATOM 0 H CYS A 28 2.503 3.179 -3.542 1.00 0.00 H new ATOM 0 HA CYS A 28 2.431 4.653 -1.033 1.00 0.00 H new ATOM 0 HB2 CYS A 28 2.582 2.403 -0.545 1.00 0.00 H new ATOM 0 HB3 CYS A 28 3.607 2.045 -1.921 1.00 0.00 H new ATOM 0 HG CYS A 28 5.844 2.099 -0.504 1.00 0.00 H new ATOM 440 N MET A 29 4.165 6.322 -1.153 1.00 0.00 N ATOM 441 CA MET A 29 5.291 7.285 -1.013 1.00 0.00 C ATOM 442 C MET A 29 6.087 7.135 0.330 1.00 0.00 C ATOM 443 O MET A 29 6.019 7.970 1.229 1.00 0.00 O ATOM 444 CB MET A 29 4.701 8.693 -1.305 1.00 0.00 C ATOM 445 CG MET A 29 5.739 9.803 -1.586 1.00 0.00 C ATOM 446 SD MET A 29 4.967 11.269 -2.308 1.00 0.00 S ATOM 447 CE MET A 29 6.422 12.255 -2.697 1.00 0.00 C ATOM 0 H MET A 29 3.294 6.637 -0.727 1.00 0.00 H new ATOM 0 HA MET A 29 6.081 7.080 -1.735 1.00 0.00 H new ATOM 0 HB2 MET A 29 4.034 8.617 -2.164 1.00 0.00 H new ATOM 0 HB3 MET A 29 4.092 8.996 -0.454 1.00 0.00 H new ATOM 0 HG2 MET A 29 6.241 10.075 -0.658 1.00 0.00 H new ATOM 0 HG3 MET A 29 6.504 9.423 -2.263 1.00 0.00 H new ATOM 0 HE1 MET A 29 6.113 13.196 -3.151 1.00 0.00 H new ATOM 0 HE2 MET A 29 6.978 12.459 -1.782 1.00 0.00 H new ATOM 0 HE3 MET A 29 7.057 11.707 -3.393 1.00 0.00 H new ATOM 457 N LYS A 30 6.736 5.969 0.512 1.00 0.00 N ATOM 458 CA LYS A 30 7.331 5.500 1.794 1.00 0.00 C ATOM 459 C LYS A 30 8.868 5.252 1.639 1.00 0.00 C ATOM 460 O LYS A 30 9.310 4.116 1.457 1.00 0.00 O ATOM 461 CB LYS A 30 6.529 4.287 2.377 1.00 0.00 C ATOM 462 CG LYS A 30 5.139 4.584 3.010 1.00 0.00 C ATOM 463 CD LYS A 30 4.250 5.584 2.225 1.00 0.00 C ATOM 464 CE LYS A 30 2.754 5.220 2.075 1.00 0.00 C ATOM 465 NZ LYS A 30 2.564 3.767 1.878 1.00 0.00 N ATOM 0 H LYS A 30 6.869 5.302 -0.248 1.00 0.00 H new ATOM 0 HA LYS A 30 7.241 6.287 2.543 1.00 0.00 H new ATOM 0 HB2 LYS A 30 6.386 3.562 1.576 1.00 0.00 H new ATOM 0 HB3 LYS A 30 7.148 3.807 3.135 1.00 0.00 H new ATOM 0 HG2 LYS A 30 4.597 3.644 3.111 1.00 0.00 H new ATOM 0 HG3 LYS A 30 5.293 4.973 4.016 1.00 0.00 H new ATOM 0 HD2 LYS A 30 4.316 6.555 2.716 1.00 0.00 H new ATOM 0 HD3 LYS A 30 4.672 5.703 1.227 1.00 0.00 H new ATOM 0 HE2 LYS A 30 2.210 5.541 2.963 1.00 0.00 H new ATOM 0 HE3 LYS A 30 2.331 5.761 1.229 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 1.686 3.601 1.346 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 3.370 3.381 1.346 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 2.503 3.296 2.803 1.00 0.00 H new ATOM 478 N ALA A 31 9.679 6.311 1.564 1.00 0.00 N ATOM 479 CA ALA A 31 11.139 6.185 1.297 1.00 0.00 C ATOM 480 C ALA A 31 11.470 5.719 -0.158 1.00 0.00 C ATOM 481 O ALA A 31 11.756 6.465 -1.093 1.00 0.00 O ATOM 482 CB ALA A 31 11.685 5.250 2.394 1.00 0.00 C ATOM 0 H ALA A 31 9.361 7.273 1.683 1.00 0.00 H new ATOM 0 HA ALA A 31 11.630 7.157 1.344 1.00 0.00 H new ATOM 0 HB1 ALA A 31 12.758 5.114 2.256 1.00 0.00 H new ATOM 0 HB2 ALA A 31 11.498 5.690 3.373 1.00 0.00 H new ATOM 0 HB3 ALA A 31 11.186 4.283 2.330 1.00 0.00 H new TER 488 ALA A 31