USER MOD reduce.3.24.130724 H: found=0, std=0, add=159, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 158 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 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 1 ASN N :NH3+ -112:sc= 0.00266 (180deg=0) USER MOD Single : A 3 SER OG : rot 180:sc=-0.00933 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HE2:sc= -5.69! C(o=-5.7!,f=-6.3!) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 GLN :FLIP amide:sc= -0.122 F(o=-3.6!,f=-0.12) USER MOD Single : A 23 SER OG : rot -100:sc= 0.955 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 11.385 3.485 -12.117 1.00 6.14 N ATOM 2 CA ASN A 1 10.695 2.614 -11.137 1.00 6.04 C ATOM 3 C ASN A 1 11.102 2.979 -9.718 1.00 5.09 C ATOM 4 O ASN A 1 12.271 3.244 -9.450 1.00 5.01 O ATOM 5 CB ASN A 1 11.017 1.141 -11.398 1.00 6.91 C ATOM 6 CG ASN A 1 10.419 0.629 -12.692 1.00 7.70 C ATOM 7 OD1 ASN A 1 11.048 0.688 -13.748 1.00 7.89 O ATOM 8 ND2 ASN A 1 9.200 0.120 -12.619 1.00 8.43 N ATOM 0 H1 ASN A 1 10.691 4.108 -12.577 1.00 6.14 H new ATOM 0 H2 ASN A 1 12.097 4.063 -11.627 1.00 6.14 H new ATOM 0 H3 ASN A 1 11.852 2.896 -12.836 1.00 6.14 H new ATOM 0 HA ASN A 1 9.622 2.767 -11.252 1.00 6.04 H new ATOM 0 HB2 ASN A 1 12.099 1.010 -11.426 1.00 6.91 H new ATOM 0 HB3 ASN A 1 10.645 0.540 -10.568 1.00 6.91 H new ATOM 0 HD21 ASN A 1 8.747 -0.242 -13.458 1.00 8.43 H new ATOM 0 HD22 ASN A 1 8.713 0.090 -11.723 1.00 8.43 H new ATOM 17 N ARG A 2 10.135 2.987 -8.811 1.00 4.78 N ATOM 18 CA ARG A 2 10.398 3.304 -7.414 1.00 4.32 C ATOM 19 C ARG A 2 10.104 2.089 -6.543 1.00 3.68 C ATOM 20 O ARG A 2 9.387 1.181 -6.968 1.00 4.20 O ATOM 21 CB ARG A 2 9.555 4.503 -6.973 1.00 5.24 C ATOM 22 CG ARG A 2 9.895 5.776 -7.727 1.00 5.95 C ATOM 23 CD ARG A 2 9.033 6.948 -7.283 1.00 6.77 C ATOM 24 NE ARG A 2 9.360 8.166 -8.023 1.00 7.34 N ATOM 25 CZ ARG A 2 8.741 9.335 -7.869 1.00 8.21 C ATOM 26 NH1 ARG A 2 7.750 9.464 -6.994 1.00 8.61 N ATOM 27 NH2 ARG A 2 9.119 10.377 -8.597 1.00 8.92 N ATOM 0 H ARG A 2 9.159 2.777 -9.018 1.00 4.78 H new ATOM 0 HA ARG A 2 11.450 3.568 -7.301 1.00 4.32 H new ATOM 0 HB2 ARG A 2 8.500 4.272 -7.119 1.00 5.24 H new ATOM 0 HB3 ARG A 2 9.700 4.670 -5.906 1.00 5.24 H new ATOM 0 HG2 ARG A 2 10.946 6.020 -7.572 1.00 5.95 H new ATOM 0 HG3 ARG A 2 9.760 5.611 -8.796 1.00 5.95 H new ATOM 0 HD2 ARG A 2 7.981 6.703 -7.430 1.00 6.77 H new ATOM 0 HD3 ARG A 2 9.174 7.121 -6.216 1.00 6.77 H new ATOM 0 HE ARG A 2 10.116 8.117 -8.706 1.00 7.34 H new ATOM 0 HH11 ARG A 2 7.457 8.664 -6.433 1.00 8.61 H new ATOM 0 HH12 ARG A 2 7.282 10.363 -6.883 1.00 8.61 H new ATOM 0 HH21 ARG A 2 9.879 10.280 -9.270 1.00 8.92 H new ATOM 0 HH22 ARG A 2 8.649 11.275 -8.484 1.00 8.92 H new ATOM 41 N SER A 3 10.655 2.059 -5.339 1.00 3.06 N ATOM 42 CA SER A 3 10.464 0.921 -4.453 1.00 3.02 C ATOM 43 C SER A 3 10.493 1.369 -2.994 1.00 2.53 C ATOM 44 O SER A 3 10.945 2.471 -2.682 1.00 3.02 O ATOM 45 CB SER A 3 11.548 -0.135 -4.714 1.00 3.96 C ATOM 46 OG SER A 3 11.315 -1.315 -3.963 1.00 4.67 O ATOM 0 H SER A 3 11.235 2.805 -4.955 1.00 3.06 H new ATOM 0 HA SER A 3 9.488 0.479 -4.654 1.00 3.02 H new ATOM 0 HB2 SER A 3 11.573 -0.378 -5.776 1.00 3.96 H new ATOM 0 HB3 SER A 3 12.525 0.274 -4.457 1.00 3.96 H new ATOM 0 HG SER A 3 12.021 -1.968 -4.152 1.00 4.67 H new ATOM 52 N GLY A 4 9.993 0.519 -2.111 1.00 2.15 N ATOM 53 CA GLY A 4 9.993 0.821 -0.696 1.00 2.20 C ATOM 54 C GLY A 4 8.714 0.368 -0.032 1.00 1.53 C ATOM 55 O GLY A 4 8.682 -0.670 0.630 1.00 1.82 O ATOM 0 H GLY A 4 9.583 -0.383 -2.353 1.00 2.15 H new ATOM 0 HA2 GLY A 4 10.844 0.334 -0.219 1.00 2.20 H new ATOM 0 HA3 GLY A 4 10.118 1.894 -0.552 1.00 2.20 H new ATOM 59 N ASP A 5 7.649 1.128 -0.232 1.00 1.01 N ATOM 60 CA ASP A 5 6.353 0.802 0.350 1.00 0.73 C ATOM 61 C ASP A 5 5.648 -0.240 -0.505 1.00 0.54 C ATOM 62 O ASP A 5 4.830 0.096 -1.366 1.00 0.50 O ATOM 63 CB ASP A 5 5.478 2.054 0.468 1.00 1.20 C ATOM 64 CG ASP A 5 6.108 3.142 1.315 1.00 2.13 C ATOM 65 OD1 ASP A 5 6.913 3.931 0.775 1.00 2.58 O ATOM 66 OD2 ASP A 5 5.787 3.234 2.517 1.00 2.88 O ATOM 0 H ASP A 5 7.655 1.979 -0.795 1.00 1.01 H new ATOM 0 HA ASP A 5 6.517 0.400 1.350 1.00 0.73 H new ATOM 0 HB2 ASP A 5 5.280 2.447 -0.529 1.00 1.20 H new ATOM 0 HB3 ASP A 5 4.515 1.778 0.899 1.00 1.20 H new ATOM 71 N THR A 6 5.994 -1.498 -0.279 1.00 0.63 N ATOM 72 CA THR A 6 5.431 -2.605 -1.036 1.00 0.55 C ATOM 73 C THR A 6 4.140 -3.096 -0.392 1.00 0.47 C ATOM 74 O THR A 6 4.154 -3.594 0.736 1.00 0.65 O ATOM 75 CB THR A 6 6.432 -3.772 -1.112 1.00 0.73 C ATOM 76 OG1 THR A 6 7.749 -3.259 -1.353 1.00 1.17 O ATOM 77 CG2 THR A 6 6.056 -4.740 -2.221 1.00 1.26 C ATOM 0 H THR A 6 6.670 -1.779 0.431 1.00 0.63 H new ATOM 0 HA THR A 6 5.217 -2.246 -2.042 1.00 0.55 H new ATOM 0 HB THR A 6 6.409 -4.307 -0.163 1.00 0.73 H new ATOM 0 HG1 THR A 6 8.386 -4.002 -1.400 1.00 1.17 H new ATOM 0 HG21 THR A 6 6.779 -5.555 -2.253 1.00 1.26 H new ATOM 0 HG22 THR A 6 5.062 -5.144 -2.030 1.00 1.26 H new ATOM 0 HG23 THR A 6 6.057 -4.216 -3.177 1.00 1.26 H new ATOM 85 N CYS A 7 3.030 -2.956 -1.106 1.00 0.27 N ATOM 86 CA CYS A 7 1.739 -3.379 -0.598 1.00 0.20 C ATOM 87 C CYS A 7 1.290 -4.664 -1.293 1.00 0.16 C ATOM 88 O CYS A 7 0.734 -4.620 -2.391 1.00 0.18 O ATOM 89 CB CYS A 7 0.715 -2.273 -0.830 1.00 0.19 C ATOM 90 SG CYS A 7 -0.565 -2.188 0.428 1.00 0.25 S ATOM 0 H CYS A 7 3.002 -2.551 -2.042 1.00 0.27 H new ATOM 0 HA CYS A 7 1.823 -3.576 0.471 1.00 0.20 H new ATOM 0 HB2 CYS A 7 1.233 -1.315 -0.872 1.00 0.19 H new ATOM 0 HB3 CYS A 7 0.246 -2.424 -1.802 1.00 0.19 H new ATOM 95 N PHE A 8 1.500 -5.803 -0.641 1.00 0.17 N ATOM 96 CA PHE A 8 1.244 -7.101 -1.268 1.00 0.19 C ATOM 97 C PHE A 8 -0.252 -7.404 -1.392 1.00 0.20 C ATOM 98 O PHE A 8 -0.650 -8.284 -2.157 1.00 0.32 O ATOM 99 CB PHE A 8 1.952 -8.227 -0.497 1.00 0.23 C ATOM 100 CG PHE A 8 1.588 -8.332 0.962 1.00 0.28 C ATOM 101 CD1 PHE A 8 0.368 -8.862 1.351 1.00 0.33 C ATOM 102 CD2 PHE A 8 2.457 -7.881 1.945 1.00 0.36 C ATOM 103 CE1 PHE A 8 0.027 -8.946 2.687 1.00 0.42 C ATOM 104 CE2 PHE A 8 2.119 -7.961 3.280 1.00 0.45 C ATOM 105 CZ PHE A 8 0.927 -8.557 3.653 1.00 0.47 C ATOM 0 H PHE A 8 1.845 -5.857 0.317 1.00 0.17 H new ATOM 0 HA PHE A 8 1.650 -7.049 -2.278 1.00 0.19 H new ATOM 0 HB2 PHE A 8 1.724 -9.177 -0.981 1.00 0.23 H new ATOM 0 HB3 PHE A 8 3.029 -8.079 -0.577 1.00 0.23 H new ATOM 0 HD1 PHE A 8 -0.325 -9.214 0.601 1.00 0.33 H new ATOM 0 HD2 PHE A 8 3.411 -7.462 1.661 1.00 0.36 H new ATOM 0 HE1 PHE A 8 -0.946 -9.317 2.974 1.00 0.42 H new ATOM 0 HE2 PHE A 8 2.783 -7.560 4.032 1.00 0.45 H new ATOM 0 HZ PHE A 8 0.704 -8.716 4.698 1.00 0.47 H new ATOM 115 N ARG A 9 -1.082 -6.676 -0.654 1.00 0.18 N ATOM 116 CA ARG A 9 -2.522 -6.932 -0.668 1.00 0.23 C ATOM 117 C ARG A 9 -3.170 -6.404 -1.939 1.00 0.32 C ATOM 118 O ARG A 9 -3.958 -7.101 -2.578 1.00 0.83 O ATOM 119 CB ARG A 9 -3.208 -6.322 0.555 1.00 0.33 C ATOM 120 CG ARG A 9 -2.957 -7.086 1.843 1.00 0.58 C ATOM 121 CD ARG A 9 -3.738 -6.484 3.000 1.00 1.27 C ATOM 122 NE ARG A 9 -5.183 -6.585 2.796 1.00 1.70 N ATOM 123 CZ ARG A 9 -6.069 -5.685 3.223 1.00 2.64 C ATOM 124 NH1 ARG A 9 -5.666 -4.570 3.817 1.00 3.38 N ATOM 125 NH2 ARG A 9 -7.364 -5.889 3.033 1.00 3.24 N ATOM 0 H ARG A 9 -0.790 -5.912 -0.044 1.00 0.18 H new ATOM 0 HA ARG A 9 -2.651 -8.014 -0.637 1.00 0.23 H new ATOM 0 HB2 ARG A 9 -2.863 -5.296 0.679 1.00 0.33 H new ATOM 0 HB3 ARG A 9 -4.282 -6.278 0.373 1.00 0.33 H new ATOM 0 HG2 ARG A 9 -3.243 -8.130 1.712 1.00 0.58 H new ATOM 0 HG3 ARG A 9 -1.892 -7.074 2.074 1.00 0.58 H new ATOM 0 HD2 ARG A 9 -3.466 -6.993 3.925 1.00 1.27 H new ATOM 0 HD3 ARG A 9 -3.461 -5.437 3.119 1.00 1.27 H new ATOM 0 HE ARG A 9 -5.537 -7.399 2.293 1.00 1.70 H new ATOM 0 HH11 ARG A 9 -4.670 -4.395 3.951 1.00 3.38 H new ATOM 0 HH12 ARG A 9 -6.352 -3.888 4.140 1.00 3.38 H new ATOM 0 HH21 ARG A 9 -7.683 -6.735 2.560 1.00 3.24 H new ATOM 0 HH22 ARG A 9 -8.042 -5.201 3.360 1.00 3.24 H new ATOM 139 N CYS A 10 -2.832 -5.182 -2.315 1.00 0.20 N ATOM 140 CA CYS A 10 -3.439 -4.565 -3.484 1.00 0.17 C ATOM 141 C CYS A 10 -2.489 -4.624 -4.675 1.00 0.16 C ATOM 142 O CYS A 10 -2.902 -4.475 -5.827 1.00 0.23 O ATOM 143 CB CYS A 10 -3.826 -3.117 -3.177 1.00 0.21 C ATOM 144 SG CYS A 10 -2.428 -2.049 -2.758 1.00 0.16 S ATOM 0 H CYS A 10 -2.146 -4.601 -1.833 1.00 0.20 H new ATOM 0 HA CYS A 10 -4.342 -5.119 -3.740 1.00 0.17 H new ATOM 0 HB2 CYS A 10 -4.341 -2.699 -4.042 1.00 0.21 H new ATOM 0 HB3 CYS A 10 -4.535 -3.110 -2.349 1.00 0.21 H new ATOM 149 N GLY A 11 -1.214 -4.853 -4.385 1.00 0.14 N ATOM 150 CA GLY A 11 -0.208 -4.888 -5.424 1.00 0.19 C ATOM 151 C GLY A 11 0.326 -3.508 -5.745 1.00 0.19 C ATOM 152 O GLY A 11 1.140 -3.344 -6.654 1.00 0.25 O ATOM 0 H GLY A 11 -0.859 -5.016 -3.443 1.00 0.14 H new ATOM 0 HA2 GLY A 11 0.615 -5.531 -5.110 1.00 0.19 H new ATOM 0 HA3 GLY A 11 -0.633 -5.331 -6.325 1.00 0.19 H new ATOM 156 N GLY A 12 -0.129 -2.515 -4.992 1.00 0.16 N ATOM 157 CA GLY A 12 0.267 -1.151 -5.249 1.00 0.17 C ATOM 158 C GLY A 12 1.468 -0.728 -4.434 1.00 0.16 C ATOM 159 O GLY A 12 1.931 -1.458 -3.554 1.00 0.38 O ATOM 0 H GLY A 12 -0.768 -2.634 -4.206 1.00 0.16 H new ATOM 0 HA2 GLY A 12 0.494 -1.037 -6.309 1.00 0.17 H new ATOM 0 HA3 GLY A 12 -0.569 -0.487 -5.028 1.00 0.17 H new ATOM 163 N MET A 13 1.978 0.448 -4.741 1.00 0.18 N ATOM 164 CA MET A 13 3.104 1.017 -4.028 1.00 0.20 C ATOM 165 C MET A 13 2.673 2.298 -3.324 1.00 0.22 C ATOM 166 O MET A 13 1.652 2.893 -3.677 1.00 0.42 O ATOM 167 CB MET A 13 4.249 1.313 -5.004 1.00 0.32 C ATOM 168 CG MET A 13 3.937 2.411 -6.016 1.00 1.26 C ATOM 169 SD MET A 13 2.672 1.937 -7.213 1.00 1.77 S ATOM 170 CE MET A 13 2.548 3.441 -8.177 1.00 2.87 C ATOM 0 H MET A 13 1.622 1.037 -5.494 1.00 0.18 H new ATOM 0 HA MET A 13 3.454 0.301 -3.284 1.00 0.20 H new ATOM 0 HB2 MET A 13 5.133 1.600 -4.434 1.00 0.32 H new ATOM 0 HB3 MET A 13 4.499 0.399 -5.542 1.00 0.32 H new ATOM 0 HG2 MET A 13 3.608 3.304 -5.484 1.00 1.26 H new ATOM 0 HG3 MET A 13 4.851 2.676 -6.548 1.00 1.26 H new ATOM 0 HE1 MET A 13 1.803 3.310 -8.962 1.00 2.87 H new ATOM 0 HE2 MET A 13 2.250 4.265 -7.529 1.00 2.87 H new ATOM 0 HE3 MET A 13 3.515 3.665 -8.628 1.00 2.87 H new ATOM 180 N GLY A 14 3.424 2.702 -2.314 1.00 0.17 N ATOM 181 CA GLY A 14 3.151 3.968 -1.660 1.00 0.21 C ATOM 182 C GLY A 14 2.529 3.792 -0.294 1.00 0.19 C ATOM 183 O GLY A 14 2.524 4.717 0.518 1.00 0.34 O ATOM 0 H GLY A 14 4.215 2.181 -1.934 1.00 0.17 H new ATOM 0 HA2 GLY A 14 4.079 4.531 -1.563 1.00 0.21 H new ATOM 0 HA3 GLY A 14 2.483 4.560 -2.286 1.00 0.21 H new ATOM 187 N HIS A 15 2.005 2.605 -0.032 1.00 0.14 N ATOM 188 CA HIS A 15 1.395 2.323 1.255 1.00 0.16 C ATOM 189 C HIS A 15 1.595 0.864 1.627 1.00 0.20 C ATOM 190 O HIS A 15 2.052 0.063 0.811 1.00 0.22 O ATOM 191 CB HIS A 15 -0.096 2.697 1.259 1.00 0.15 C ATOM 192 CG HIS A 15 -0.996 1.838 0.415 1.00 0.13 C ATOM 193 ND1 HIS A 15 -0.887 1.687 -0.950 1.00 0.14 N ATOM 194 CD2 HIS A 15 -2.086 1.126 0.784 1.00 0.13 C ATOM 195 CE1 HIS A 15 -1.903 0.901 -1.356 1.00 0.14 C ATOM 196 NE2 HIS A 15 -2.660 0.533 -0.336 1.00 0.14 N ATOM 0 H HIS A 15 1.990 1.826 -0.690 1.00 0.14 H new ATOM 0 HA HIS A 15 1.887 2.939 2.007 1.00 0.16 H new ATOM 0 HB2 HIS A 15 -0.455 2.663 2.288 1.00 0.15 H new ATOM 0 HB3 HIS A 15 -0.192 3.729 0.922 1.00 0.15 H new ATOM 0 HD1 HIS A 15 -0.167 2.096 -1.546 1.00 0.14 H new ATOM 0 HD2 HIS A 15 -2.455 1.032 1.795 1.00 0.13 H new ATOM 0 HE1 HIS A 15 -2.077 0.609 -2.381 1.00 0.14 H new ATOM 204 N TRP A 16 1.267 0.537 2.866 1.00 0.27 N ATOM 205 CA TRP A 16 1.465 -0.806 3.382 1.00 0.36 C ATOM 206 C TRP A 16 0.149 -1.568 3.435 1.00 0.25 C ATOM 207 O TRP A 16 -0.929 -0.967 3.391 1.00 0.21 O ATOM 208 CB TRP A 16 2.126 -0.750 4.760 1.00 0.54 C ATOM 209 CG TRP A 16 3.497 -0.139 4.721 1.00 1.00 C ATOM 210 CD1 TRP A 16 3.846 1.123 5.112 1.00 1.48 C ATOM 211 CD2 TRP A 16 4.705 -0.758 4.247 1.00 1.43 C ATOM 212 NE1 TRP A 16 5.189 1.324 4.919 1.00 1.93 N ATOM 213 CE2 TRP A 16 5.740 0.186 4.387 1.00 1.88 C ATOM 214 CE3 TRP A 16 5.012 -2.018 3.719 1.00 1.77 C ATOM 215 CZ2 TRP A 16 7.056 -0.090 4.021 1.00 2.39 C ATOM 216 CZ3 TRP A 16 6.318 -2.287 3.357 1.00 2.34 C ATOM 217 CH2 TRP A 16 7.324 -1.328 3.509 1.00 2.56 C ATOM 0 H TRP A 16 0.860 1.189 3.537 1.00 0.27 H new ATOM 0 HA TRP A 16 2.129 -1.343 2.705 1.00 0.36 H new ATOM 0 HB2 TRP A 16 1.495 -0.174 5.438 1.00 0.54 H new ATOM 0 HB3 TRP A 16 2.194 -1.759 5.167 1.00 0.54 H new ATOM 0 HD1 TRP A 16 3.163 1.856 5.515 1.00 1.48 H new ATOM 0 HE1 TRP A 16 5.696 2.182 5.136 1.00 1.93 H new ATOM 0 HE3 TRP A 16 4.242 -2.766 3.597 1.00 1.77 H new ATOM 0 HZ2 TRP A 16 7.836 0.648 4.138 1.00 2.39 H new ATOM 0 HZ3 TRP A 16 6.566 -3.256 2.949 1.00 2.34 H new ATOM 0 HH2 TRP A 16 8.335 -1.571 3.215 1.00 2.56 H new ATOM 228 N ALA A 17 0.259 -2.891 3.535 1.00 0.32 N ATOM 229 CA ALA A 17 -0.869 -3.812 3.389 1.00 0.43 C ATOM 230 C ALA A 17 -2.129 -3.378 4.136 1.00 0.43 C ATOM 231 O ALA A 17 -3.219 -3.385 3.570 1.00 0.59 O ATOM 232 CB ALA A 17 -0.456 -5.198 3.848 1.00 0.56 C ATOM 0 H ALA A 17 1.145 -3.361 3.722 1.00 0.32 H new ATOM 0 HA ALA A 17 -1.128 -3.812 2.330 1.00 0.43 H new ATOM 0 HB1 ALA A 17 -1.297 -5.883 3.739 1.00 0.56 H new ATOM 0 HB2 ALA A 17 0.379 -5.549 3.241 1.00 0.56 H new ATOM 0 HB3 ALA A 17 -0.153 -5.159 4.894 1.00 0.56 H new ATOM 238 N SER A 18 -1.990 -3.000 5.393 1.00 0.41 N ATOM 239 CA SER A 18 -3.155 -2.719 6.223 1.00 0.54 C ATOM 240 C SER A 18 -3.716 -1.316 5.986 1.00 0.47 C ATOM 241 O SER A 18 -4.663 -0.907 6.654 1.00 0.59 O ATOM 242 CB SER A 18 -2.802 -2.889 7.701 1.00 0.72 C ATOM 243 OG SER A 18 -2.306 -4.192 7.961 1.00 1.47 O ATOM 0 H SER A 18 -1.092 -2.880 5.862 1.00 0.41 H new ATOM 0 HA SER A 18 -3.928 -3.434 5.941 1.00 0.54 H new ATOM 0 HB2 SER A 18 -2.055 -2.148 7.987 1.00 0.72 H new ATOM 0 HB3 SER A 18 -3.685 -2.704 8.313 1.00 0.72 H new ATOM 0 HG SER A 18 -2.086 -4.274 8.912 1.00 1.47 H new ATOM 249 N GLN A 19 -3.155 -0.577 5.034 1.00 0.35 N ATOM 250 CA GLN A 19 -3.587 0.795 4.826 1.00 0.32 C ATOM 251 C GLN A 19 -4.148 1.004 3.419 1.00 0.25 C ATOM 252 O GLN A 19 -4.246 2.143 2.955 1.00 0.29 O ATOM 253 CB GLN A 19 -2.431 1.770 5.087 1.00 0.38 C ATOM 254 CG GLN A 19 -1.657 1.514 6.382 1.00 0.53 C ATOM 255 CD GLN A 19 -2.358 1.990 7.652 1.00 1.46 C ATOM 256 OE1 GLN A 19 -3.681 1.969 7.679 1.00 2.15 O flip ATOM 257 NE2 GLN A 19 -1.698 2.368 8.620 1.00 2.28 N flip ATOM 0 H GLN A 19 -2.416 -0.898 4.408 1.00 0.35 H new ATOM 0 HA GLN A 19 -4.388 0.997 5.537 1.00 0.32 H new ATOM 0 HB2 GLN A 19 -1.736 1.720 4.249 1.00 0.38 H new ATOM 0 HB3 GLN A 19 -2.828 2.785 5.112 1.00 0.38 H new ATOM 0 HG2 GLN A 19 -1.465 0.444 6.469 1.00 0.53 H new ATOM 0 HG3 GLN A 19 -0.687 2.007 6.313 1.00 0.53 H new ATOM 0 HE21 GLN A 19 -0.679 2.374 8.572 1.00 2.28 H new ATOM 0 HE22 GLN A 19 -2.170 2.675 9.470 1.00 2.28 H new ATOM 266 N CYS A 20 -4.516 -0.090 2.746 1.00 0.28 N ATOM 267 CA CYS A 20 -5.166 0.003 1.439 1.00 0.34 C ATOM 268 C CYS A 20 -6.416 0.879 1.542 1.00 0.49 C ATOM 269 O CYS A 20 -7.235 0.680 2.438 1.00 0.56 O ATOM 270 CB CYS A 20 -5.580 -1.385 0.933 1.00 0.49 C ATOM 271 SG CYS A 20 -4.230 -2.527 0.549 1.00 0.34 S ATOM 0 H CYS A 20 -4.376 -1.043 3.083 1.00 0.28 H new ATOM 0 HA CYS A 20 -4.454 0.441 0.740 1.00 0.34 H new ATOM 0 HB2 CYS A 20 -6.218 -1.848 1.686 1.00 0.49 H new ATOM 0 HB3 CYS A 20 -6.186 -1.257 0.036 1.00 0.49 H new ATOM 276 N PRO A 21 -6.567 1.881 0.660 1.00 0.63 N ATOM 277 CA PRO A 21 -7.779 2.704 0.624 1.00 0.85 C ATOM 278 C PRO A 21 -9.031 1.848 0.443 1.00 1.02 C ATOM 279 O PRO A 21 -9.157 1.116 -0.540 1.00 1.04 O ATOM 280 CB PRO A 21 -7.569 3.603 -0.596 1.00 1.00 C ATOM 281 CG PRO A 21 -6.094 3.640 -0.805 1.00 1.08 C ATOM 282 CD PRO A 21 -5.574 2.305 -0.345 1.00 0.68 C ATOM 0 HA PRO A 21 -7.929 3.259 1.550 1.00 0.85 H new ATOM 0 HB2 PRO A 21 -8.081 3.204 -1.472 1.00 1.00 H new ATOM 0 HB3 PRO A 21 -7.967 4.603 -0.422 1.00 1.00 H new ATOM 0 HG2 PRO A 21 -5.853 3.812 -1.854 1.00 1.08 H new ATOM 0 HG3 PRO A 21 -5.640 4.452 -0.237 1.00 1.08 H new ATOM 0 HD2 PRO A 21 -5.507 1.594 -1.169 1.00 0.68 H new ATOM 0 HD3 PRO A 21 -4.576 2.389 0.086 1.00 0.68 H new ATOM 290 N GLY A 22 -9.947 1.935 1.396 1.00 1.27 N ATOM 291 CA GLY A 22 -11.161 1.146 1.333 1.00 1.55 C ATOM 292 C GLY A 22 -11.033 -0.185 2.053 1.00 2.15 C ATOM 293 O GLY A 22 -11.901 -1.050 1.927 1.00 2.56 O ATOM 0 H GLY A 22 -9.871 2.539 2.214 1.00 1.27 H new ATOM 0 HA2 GLY A 22 -11.982 1.714 1.771 1.00 1.55 H new ATOM 0 HA3 GLY A 22 -11.419 0.967 0.289 1.00 1.55 H new ATOM 297 N SER A 23 -9.955 -0.359 2.806 1.00 2.74 N ATOM 298 CA SER A 23 -9.747 -1.589 3.561 1.00 3.86 C ATOM 299 C SER A 23 -10.336 -1.456 4.960 1.00 4.38 C ATOM 300 O SER A 23 -10.636 -2.451 5.621 1.00 5.19 O ATOM 301 CB SER A 23 -8.252 -1.930 3.642 1.00 4.76 C ATOM 302 OG SER A 23 -8.030 -3.161 4.318 1.00 5.11 O ATOM 0 H SER A 23 -9.213 0.333 2.911 1.00 2.74 H new ATOM 0 HA SER A 23 -10.256 -2.401 3.042 1.00 3.86 H new ATOM 0 HB2 SER A 23 -7.837 -1.987 2.636 1.00 4.76 H new ATOM 0 HB3 SER A 23 -7.724 -1.130 4.160 1.00 4.76 H new ATOM 0 HG SER A 23 -7.761 -2.982 5.243 1.00 5.11 H new ATOM 308 N VAL A 24 -10.497 -0.220 5.409 1.00 4.33 N ATOM 309 CA VAL A 24 -11.069 0.048 6.718 1.00 5.25 C ATOM 310 C VAL A 24 -12.361 0.848 6.569 1.00 5.66 C ATOM 311 O VAL A 24 -12.330 2.073 6.442 1.00 5.72 O ATOM 312 CB VAL A 24 -10.092 0.826 7.632 1.00 5.91 C ATOM 313 CG1 VAL A 24 -10.653 0.941 9.041 1.00 6.29 C ATOM 314 CG2 VAL A 24 -8.722 0.161 7.653 1.00 6.29 C ATOM 0 H VAL A 24 -10.238 0.615 4.883 1.00 4.33 H new ATOM 0 HA VAL A 24 -11.273 -0.916 7.184 1.00 5.25 H new ATOM 0 HB VAL A 24 -9.975 1.831 7.225 1.00 5.91 H new ATOM 0 HG11 VAL A 24 -9.951 1.491 9.668 1.00 6.29 H new ATOM 0 HG12 VAL A 24 -11.605 1.470 9.011 1.00 6.29 H new ATOM 0 HG13 VAL A 24 -10.805 -0.056 9.455 1.00 6.29 H new ATOM 0 HG21 VAL A 24 -8.053 0.726 8.302 1.00 6.29 H new ATOM 0 HG22 VAL A 24 -8.818 -0.858 8.029 1.00 6.29 H new ATOM 0 HG23 VAL A 24 -8.313 0.138 6.643 1.00 6.29 H new ATOM 324 N PRO A 25 -13.513 0.159 6.545 1.00 6.30 N ATOM 325 CA PRO A 25 -14.823 0.807 6.454 1.00 7.07 C ATOM 326 C PRO A 25 -15.144 1.609 7.711 1.00 7.89 C ATOM 327 O PRO A 25 -15.655 1.014 8.687 1.00 8.27 O ATOM 328 CB PRO A 25 -15.807 -0.363 6.295 1.00 7.72 C ATOM 329 CG PRO A 25 -14.966 -1.544 5.949 1.00 7.51 C ATOM 330 CD PRO A 25 -13.633 -1.302 6.592 1.00 6.68 C ATOM 331 OXT PRO A 25 -14.876 2.825 7.725 1.00 8.39 O ATOM 0 HA PRO A 25 -14.869 1.520 5.631 1.00 7.07 H new ATOM 0 HB2 PRO A 25 -16.365 -0.534 7.215 1.00 7.72 H new ATOM 0 HB3 PRO A 25 -16.538 -0.158 5.512 1.00 7.72 H new ATOM 0 HG2 PRO A 25 -15.416 -2.466 6.318 1.00 7.51 H new ATOM 0 HG3 PRO A 25 -14.865 -1.649 4.869 1.00 7.51 H new ATOM 0 HD2 PRO A 25 -13.602 -1.678 7.615 1.00 6.68 H new ATOM 0 HD3 PRO A 25 -12.826 -1.792 6.048 1.00 6.68 H new TER 339 PRO A 25 HETATM 340 ZN ZN A 101 -2.503 -1.454 -0.533 1.00 0.19 ZN