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= 0.235 K(o=0.24,f=-4.9!) USER MOD Single : A 1 ASN N :NH3+ -162:sc= 0.514 (180deg=0.327) USER MOD Single : A 3 SER OG : rot 180:sc= -0.0109 USER MOD Single : A 6 THR OG1 : rot 43:sc= 0.0574 USER MOD Single : A 13 MET CE :methyl 150:sc= -0.0611 (180deg=-0.526) USER MOD Single : A 15 HIS : no HE2:sc= -6.71! C(o=-6.7!,f=-7.6!) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= 0.809 K(o=0.81,f=-0.021) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 16.538 3.554 -3.561 1.00 6.14 N ATOM 2 CA ASN A 1 15.999 3.157 -2.239 1.00 6.04 C ATOM 3 C ASN A 1 14.950 4.156 -1.768 1.00 5.09 C ATOM 4 O ASN A 1 14.628 5.111 -2.481 1.00 5.01 O ATOM 5 CB ASN A 1 17.122 3.065 -1.201 1.00 6.91 C ATOM 6 CG ASN A 1 17.777 4.405 -0.926 1.00 7.70 C ATOM 7 OD1 ASN A 1 17.855 5.265 -1.802 1.00 7.89 O ATOM 8 ND2 ASN A 1 18.253 4.592 0.293 1.00 8.43 N ATOM 0 H1 ASN A 1 17.007 2.738 -4.004 1.00 6.14 H new ATOM 0 H2 ASN A 1 15.760 3.879 -4.170 1.00 6.14 H new ATOM 0 H3 ASN A 1 17.226 4.324 -3.438 1.00 6.14 H new ATOM 0 HA ASN A 1 15.536 2.176 -2.346 1.00 6.04 H new ATOM 0 HB2 ASN A 1 16.719 2.665 -0.271 1.00 6.91 H new ATOM 0 HB3 ASN A 1 17.877 2.361 -1.550 1.00 6.91 H new ATOM 0 HD21 ASN A 1 18.704 5.474 0.534 1.00 8.43 H new ATOM 0 HD22 ASN A 1 18.169 3.854 0.992 1.00 8.43 H new ATOM 17 N ARG A 2 14.418 3.920 -0.566 1.00 4.78 N ATOM 18 CA ARG A 2 13.400 4.779 0.036 1.00 4.32 C ATOM 19 C ARG A 2 12.119 4.756 -0.787 1.00 3.68 C ATOM 20 O ARG A 2 11.397 5.752 -0.877 1.00 4.20 O ATOM 21 CB ARG A 2 13.904 6.219 0.210 1.00 5.24 C ATOM 22 CG ARG A 2 15.092 6.347 1.156 1.00 5.95 C ATOM 23 CD ARG A 2 14.792 5.744 2.520 1.00 6.77 C ATOM 24 NE ARG A 2 13.582 6.305 3.117 1.00 7.34 N ATOM 25 CZ ARG A 2 12.887 5.714 4.087 1.00 8.21 C ATOM 26 NH1 ARG A 2 13.298 4.560 4.599 1.00 8.61 N ATOM 27 NH2 ARG A 2 11.781 6.282 4.549 1.00 8.92 N ATOM 0 H ARG A 2 14.683 3.126 0.017 1.00 4.78 H new ATOM 0 HA ARG A 2 13.183 4.383 1.028 1.00 4.32 H new ATOM 0 HB2 ARG A 2 14.185 6.616 -0.766 1.00 5.24 H new ATOM 0 HB3 ARG A 2 13.087 6.837 0.583 1.00 5.24 H new ATOM 0 HG2 ARG A 2 15.959 5.850 0.721 1.00 5.95 H new ATOM 0 HG3 ARG A 2 15.353 7.399 1.272 1.00 5.95 H new ATOM 0 HD2 ARG A 2 14.680 4.664 2.421 1.00 6.77 H new ATOM 0 HD3 ARG A 2 15.638 5.917 3.186 1.00 6.77 H new ATOM 0 HE ARG A 2 13.249 7.204 2.769 1.00 7.34 H new ATOM 0 HH11 ARG A 2 14.150 4.122 4.249 1.00 8.61 H new ATOM 0 HH12 ARG A 2 12.762 4.112 5.342 1.00 8.61 H new ATOM 0 HH21 ARG A 2 11.464 7.170 4.161 1.00 8.92 H new ATOM 0 HH22 ARG A 2 11.248 5.830 5.292 1.00 8.92 H new ATOM 41 N SER A 3 11.854 3.610 -1.390 1.00 3.06 N ATOM 42 CA SER A 3 10.637 3.397 -2.160 1.00 3.02 C ATOM 43 C SER A 3 10.250 1.924 -2.104 1.00 2.53 C ATOM 44 O SER A 3 9.797 1.341 -3.089 1.00 3.02 O ATOM 45 CB SER A 3 10.826 3.845 -3.614 1.00 3.96 C ATOM 46 OG SER A 3 11.207 5.211 -3.681 1.00 4.67 O ATOM 0 H SER A 3 12.474 2.801 -1.361 1.00 3.06 H new ATOM 0 HA SER A 3 9.837 3.996 -1.726 1.00 3.02 H new ATOM 0 HB2 SER A 3 11.587 3.228 -4.092 1.00 3.96 H new ATOM 0 HB3 SER A 3 9.899 3.695 -4.168 1.00 3.96 H new ATOM 0 HG SER A 3 11.323 5.473 -4.618 1.00 4.67 H new ATOM 52 N GLY A 4 10.449 1.325 -0.938 1.00 2.15 N ATOM 53 CA GLY A 4 10.136 -0.078 -0.758 1.00 2.20 C ATOM 54 C GLY A 4 8.827 -0.281 -0.032 1.00 1.53 C ATOM 55 O GLY A 4 8.619 -1.307 0.617 1.00 1.82 O ATOM 0 H GLY A 4 10.823 1.788 -0.110 1.00 2.15 H new ATOM 0 HA2 GLY A 4 10.089 -0.566 -1.732 1.00 2.20 H new ATOM 0 HA3 GLY A 4 10.938 -0.559 -0.199 1.00 2.20 H new ATOM 59 N ASP A 5 7.943 0.700 -0.136 1.00 1.01 N ATOM 60 CA ASP A 5 6.625 0.614 0.481 1.00 0.73 C ATOM 61 C ASP A 5 5.683 -0.148 -0.434 1.00 0.54 C ATOM 62 O ASP A 5 4.778 0.423 -1.040 1.00 0.50 O ATOM 63 CB ASP A 5 6.056 2.010 0.772 1.00 1.20 C ATOM 64 CG ASP A 5 6.797 2.734 1.880 1.00 2.13 C ATOM 65 OD1 ASP A 5 7.967 3.118 1.667 1.00 2.58 O ATOM 66 OD2 ASP A 5 6.220 2.918 2.974 1.00 2.88 O ATOM 0 H ASP A 5 8.114 1.568 -0.643 1.00 1.01 H new ATOM 0 HA ASP A 5 6.724 0.085 1.429 1.00 0.73 H new ATOM 0 HB2 ASP A 5 6.097 2.610 -0.137 1.00 1.20 H new ATOM 0 HB3 ASP A 5 5.005 1.918 1.045 1.00 1.20 H new ATOM 71 N THR A 6 5.916 -1.441 -0.543 1.00 0.63 N ATOM 72 CA THR A 6 5.141 -2.278 -1.428 1.00 0.55 C ATOM 73 C THR A 6 3.960 -2.893 -0.702 1.00 0.47 C ATOM 74 O THR A 6 4.117 -3.515 0.350 1.00 0.65 O ATOM 75 CB THR A 6 6.008 -3.393 -2.023 1.00 0.73 C ATOM 76 OG1 THR A 6 6.817 -3.980 -0.993 1.00 1.17 O ATOM 77 CG2 THR A 6 6.890 -2.855 -3.135 1.00 1.26 C ATOM 0 H THR A 6 6.642 -1.935 -0.024 1.00 0.63 H new ATOM 0 HA THR A 6 4.770 -1.644 -2.234 1.00 0.55 H new ATOM 0 HB THR A 6 5.353 -4.155 -2.445 1.00 0.73 H new ATOM 0 HG1 THR A 6 6.277 -4.107 -0.185 1.00 1.17 H new ATOM 0 HG21 THR A 6 7.496 -3.664 -3.542 1.00 1.26 H new ATOM 0 HG22 THR A 6 6.266 -2.437 -3.924 1.00 1.26 H new ATOM 0 HG23 THR A 6 7.542 -2.077 -2.738 1.00 1.26 H new ATOM 85 N CYS A 7 2.785 -2.724 -1.268 1.00 0.27 N ATOM 86 CA CYS A 7 1.583 -3.236 -0.661 1.00 0.20 C ATOM 87 C CYS A 7 1.243 -4.583 -1.281 1.00 0.16 C ATOM 88 O CYS A 7 0.594 -4.659 -2.325 1.00 0.18 O ATOM 89 CB CYS A 7 0.446 -2.247 -0.872 1.00 0.19 C ATOM 90 SG CYS A 7 -0.828 -2.303 0.398 1.00 0.25 S ATOM 0 H CYS A 7 2.640 -2.234 -2.151 1.00 0.27 H new ATOM 0 HA CYS A 7 1.734 -3.369 0.410 1.00 0.20 H new ATOM 0 HB2 CYS A 7 0.859 -1.239 -0.912 1.00 0.19 H new ATOM 0 HB3 CYS A 7 -0.014 -2.441 -1.841 1.00 0.19 H new ATOM 95 N PHE A 8 1.652 -5.642 -0.602 1.00 0.17 N ATOM 96 CA PHE A 8 1.565 -6.998 -1.130 1.00 0.19 C ATOM 97 C PHE A 8 0.129 -7.522 -1.175 1.00 0.20 C ATOM 98 O PHE A 8 -0.115 -8.633 -1.639 1.00 0.32 O ATOM 99 CB PHE A 8 2.441 -7.929 -0.284 1.00 0.23 C ATOM 100 CG PHE A 8 2.214 -7.799 1.201 1.00 0.28 C ATOM 101 CD1 PHE A 8 1.158 -8.451 1.816 1.00 0.33 C ATOM 102 CD2 PHE A 8 3.056 -7.017 1.982 1.00 0.36 C ATOM 103 CE1 PHE A 8 0.943 -8.328 3.175 1.00 0.42 C ATOM 104 CE2 PHE A 8 2.844 -6.888 3.341 1.00 0.45 C ATOM 105 CZ PHE A 8 1.786 -7.545 3.938 1.00 0.47 C ATOM 0 H PHE A 8 2.055 -5.588 0.333 1.00 0.17 H new ATOM 0 HA PHE A 8 1.923 -6.975 -2.159 1.00 0.19 H new ATOM 0 HB2 PHE A 8 2.251 -8.960 -0.582 1.00 0.23 H new ATOM 0 HB3 PHE A 8 3.489 -7.722 -0.501 1.00 0.23 H new ATOM 0 HD1 PHE A 8 0.494 -9.064 1.225 1.00 0.33 H new ATOM 0 HD2 PHE A 8 3.887 -6.504 1.521 1.00 0.36 H new ATOM 0 HE1 PHE A 8 0.116 -8.844 3.640 1.00 0.42 H new ATOM 0 HE2 PHE A 8 3.505 -6.274 3.936 1.00 0.45 H new ATOM 0 HZ PHE A 8 1.618 -7.446 5.000 1.00 0.47 H new ATOM 115 N ARG A 9 -0.817 -6.728 -0.696 1.00 0.18 N ATOM 116 CA ARG A 9 -2.208 -7.163 -0.647 1.00 0.23 C ATOM 117 C ARG A 9 -3.020 -6.619 -1.817 1.00 0.32 C ATOM 118 O ARG A 9 -3.909 -7.303 -2.330 1.00 0.83 O ATOM 119 CB ARG A 9 -2.851 -6.754 0.675 1.00 0.33 C ATOM 120 CG ARG A 9 -2.351 -7.553 1.868 1.00 0.58 C ATOM 121 CD ARG A 9 -2.737 -9.022 1.769 1.00 1.27 C ATOM 122 NE ARG A 9 -4.188 -9.206 1.806 1.00 1.70 N ATOM 123 CZ ARG A 9 -4.817 -10.294 1.364 1.00 2.64 C ATOM 124 NH1 ARG A 9 -4.130 -11.307 0.848 1.00 3.38 N ATOM 125 NH2 ARG A 9 -6.139 -10.372 1.441 1.00 3.24 N ATOM 0 H ARG A 9 -0.651 -5.787 -0.338 1.00 0.18 H new ATOM 0 HA ARG A 9 -2.208 -8.250 -0.724 1.00 0.23 H new ATOM 0 HB2 ARG A 9 -2.659 -5.696 0.851 1.00 0.33 H new ATOM 0 HB3 ARG A 9 -3.932 -6.873 0.596 1.00 0.33 H new ATOM 0 HG2 ARG A 9 -1.266 -7.466 1.934 1.00 0.58 H new ATOM 0 HG3 ARG A 9 -2.761 -7.131 2.785 1.00 0.58 H new ATOM 0 HD2 ARG A 9 -2.341 -9.440 0.844 1.00 1.27 H new ATOM 0 HD3 ARG A 9 -2.279 -9.574 2.590 1.00 1.27 H new ATOM 0 HE ARG A 9 -4.755 -8.453 2.195 1.00 1.70 H new ATOM 0 HH11 ARG A 9 -3.113 -11.255 0.788 1.00 3.38 H new ATOM 0 HH12 ARG A 9 -4.619 -12.136 0.512 1.00 3.38 H new ATOM 0 HH21 ARG A 9 -6.673 -9.599 1.838 1.00 3.24 H new ATOM 0 HH22 ARG A 9 -6.621 -11.205 1.103 1.00 3.24 H new ATOM 139 N CYS A 10 -2.730 -5.394 -2.240 1.00 0.20 N ATOM 140 CA CYS A 10 -3.470 -4.800 -3.346 1.00 0.17 C ATOM 141 C CYS A 10 -2.601 -4.710 -4.600 1.00 0.16 C ATOM 142 O CYS A 10 -3.112 -4.615 -5.714 1.00 0.23 O ATOM 143 CB CYS A 10 -4.018 -3.420 -2.959 1.00 0.21 C ATOM 144 SG CYS A 10 -2.757 -2.153 -2.703 1.00 0.16 S ATOM 0 H CYS A 10 -2.001 -4.802 -1.842 1.00 0.20 H new ATOM 0 HA CYS A 10 -4.317 -5.448 -3.570 1.00 0.17 H new ATOM 0 HB2 CYS A 10 -4.700 -3.083 -3.740 1.00 0.21 H new ATOM 0 HB3 CYS A 10 -4.604 -3.520 -2.046 1.00 0.21 H new ATOM 149 N GLY A 11 -1.284 -4.762 -4.415 1.00 0.14 N ATOM 150 CA GLY A 11 -0.374 -4.704 -5.544 1.00 0.19 C ATOM 151 C GLY A 11 0.155 -3.305 -5.808 1.00 0.19 C ATOM 152 O GLY A 11 0.994 -3.110 -6.687 1.00 0.25 O ATOM 0 H GLY A 11 -0.832 -4.843 -3.504 1.00 0.14 H new ATOM 0 HA2 GLY A 11 0.465 -5.376 -5.362 1.00 0.19 H new ATOM 0 HA3 GLY A 11 -0.886 -5.067 -6.435 1.00 0.19 H new ATOM 156 N GLY A 12 -0.329 -2.330 -5.048 1.00 0.16 N ATOM 157 CA GLY A 12 0.108 -0.959 -5.237 1.00 0.17 C ATOM 158 C GLY A 12 1.380 -0.650 -4.474 1.00 0.16 C ATOM 159 O GLY A 12 1.839 -1.456 -3.661 1.00 0.38 O ATOM 0 H GLY A 12 -1.015 -2.463 -4.305 1.00 0.16 H new ATOM 0 HA2 GLY A 12 0.270 -0.775 -6.299 1.00 0.17 H new ATOM 0 HA3 GLY A 12 -0.681 -0.281 -4.913 1.00 0.17 H new ATOM 163 N MET A 13 1.958 0.511 -4.738 1.00 0.18 N ATOM 164 CA MET A 13 3.167 0.941 -4.055 1.00 0.20 C ATOM 165 C MET A 13 2.942 2.300 -3.409 1.00 0.22 C ATOM 166 O MET A 13 2.221 3.141 -3.949 1.00 0.42 O ATOM 167 CB MET A 13 4.343 1.013 -5.032 1.00 0.32 C ATOM 168 CG MET A 13 4.675 -0.318 -5.689 1.00 1.26 C ATOM 169 SD MET A 13 6.114 -0.225 -6.774 1.00 1.77 S ATOM 170 CE MET A 13 7.423 0.059 -5.585 1.00 2.87 C ATOM 0 H MET A 13 1.606 1.177 -5.426 1.00 0.18 H new ATOM 0 HA MET A 13 3.406 0.211 -3.281 1.00 0.20 H new ATOM 0 HB2 MET A 13 4.115 1.744 -5.808 1.00 0.32 H new ATOM 0 HB3 MET A 13 5.223 1.376 -4.501 1.00 0.32 H new ATOM 0 HG2 MET A 13 4.857 -1.064 -4.915 1.00 1.26 H new ATOM 0 HG3 MET A 13 3.814 -0.659 -6.264 1.00 1.26 H new ATOM 0 HE1 MET A 13 8.353 -0.371 -5.958 1.00 2.87 H new ATOM 0 HE2 MET A 13 7.553 1.131 -5.436 1.00 2.87 H new ATOM 0 HE3 MET A 13 7.161 -0.410 -4.636 1.00 2.87 H new ATOM 180 N GLY A 14 3.544 2.507 -2.252 1.00 0.17 N ATOM 181 CA GLY A 14 3.384 3.763 -1.551 1.00 0.21 C ATOM 182 C GLY A 14 2.697 3.587 -0.213 1.00 0.19 C ATOM 183 O GLY A 14 2.734 4.479 0.637 1.00 0.34 O ATOM 0 H GLY A 14 4.143 1.827 -1.783 1.00 0.17 H new ATOM 0 HA2 GLY A 14 4.362 4.219 -1.398 1.00 0.21 H new ATOM 0 HA3 GLY A 14 2.805 4.450 -2.168 1.00 0.21 H new ATOM 187 N HIS A 15 2.064 2.439 -0.024 1.00 0.14 N ATOM 188 CA HIS A 15 1.391 2.143 1.226 1.00 0.16 C ATOM 189 C HIS A 15 1.490 0.662 1.540 1.00 0.20 C ATOM 190 O HIS A 15 1.957 -0.125 0.718 1.00 0.22 O ATOM 191 CB HIS A 15 -0.076 2.601 1.191 1.00 0.15 C ATOM 192 CG HIS A 15 -1.011 1.772 0.350 1.00 0.13 C ATOM 193 ND1 HIS A 15 -0.919 1.610 -1.017 1.00 0.14 N ATOM 194 CD2 HIS A 15 -2.129 1.112 0.727 1.00 0.13 C ATOM 195 CE1 HIS A 15 -1.975 0.870 -1.412 1.00 0.14 C ATOM 196 NE2 HIS A 15 -2.741 0.542 -0.385 1.00 0.14 N ATOM 0 H HIS A 15 2.004 1.698 -0.723 1.00 0.14 H new ATOM 0 HA HIS A 15 1.889 2.699 2.020 1.00 0.16 H new ATOM 0 HB2 HIS A 15 -0.455 2.615 2.213 1.00 0.15 H new ATOM 0 HB3 HIS A 15 -0.106 3.628 0.826 1.00 0.15 H new ATOM 0 HD1 HIS A 15 -0.185 1.982 -1.620 1.00 0.14 H new ATOM 0 HD2 HIS A 15 -2.493 1.038 1.741 1.00 0.13 H new ATOM 0 HE1 HIS A 15 -2.170 0.582 -2.435 1.00 0.14 H new ATOM 204 N TRP A 16 1.058 0.303 2.736 1.00 0.27 N ATOM 205 CA TRP A 16 1.130 -1.069 3.198 1.00 0.36 C ATOM 206 C TRP A 16 -0.263 -1.631 3.445 1.00 0.25 C ATOM 207 O TRP A 16 -1.244 -0.885 3.487 1.00 0.21 O ATOM 208 CB TRP A 16 1.996 -1.151 4.457 1.00 0.54 C ATOM 209 CG TRP A 16 3.450 -0.920 4.168 1.00 1.00 C ATOM 210 CD1 TRP A 16 4.092 0.282 4.123 1.00 1.48 C ATOM 211 CD2 TRP A 16 4.442 -1.913 3.867 1.00 1.43 C ATOM 212 NE1 TRP A 16 5.417 0.103 3.824 1.00 1.93 N ATOM 213 CE2 TRP A 16 5.659 -1.236 3.661 1.00 1.88 C ATOM 214 CE3 TRP A 16 4.423 -3.308 3.757 1.00 1.77 C ATOM 215 CZ2 TRP A 16 6.841 -1.904 3.353 1.00 2.39 C ATOM 216 CZ3 TRP A 16 5.598 -3.967 3.451 1.00 2.34 C ATOM 217 CH2 TRP A 16 6.791 -3.267 3.252 1.00 2.56 C ATOM 0 H TRP A 16 0.650 0.951 3.410 1.00 0.27 H new ATOM 0 HA TRP A 16 1.594 -1.679 2.423 1.00 0.36 H new ATOM 0 HB2 TRP A 16 1.651 -0.413 5.181 1.00 0.54 H new ATOM 0 HB3 TRP A 16 1.871 -2.131 4.917 1.00 0.54 H new ATOM 0 HD1 TRP A 16 3.623 1.239 4.298 1.00 1.48 H new ATOM 0 HE1 TRP A 16 6.111 0.846 3.737 1.00 1.93 H new ATOM 0 HE3 TRP A 16 3.507 -3.859 3.909 1.00 1.77 H new ATOM 0 HZ2 TRP A 16 7.764 -1.365 3.199 1.00 2.39 H new ATOM 0 HZ3 TRP A 16 5.595 -5.043 3.364 1.00 2.34 H new ATOM 0 HH2 TRP A 16 7.692 -3.813 3.014 1.00 2.56 H new ATOM 228 N ALA A 17 -0.323 -2.954 3.585 1.00 0.32 N ATOM 229 CA ALA A 17 -1.576 -3.716 3.632 1.00 0.43 C ATOM 230 C ALA A 17 -2.678 -3.078 4.478 1.00 0.43 C ATOM 231 O ALA A 17 -3.840 -3.072 4.074 1.00 0.59 O ATOM 232 CB ALA A 17 -1.289 -5.116 4.143 1.00 0.56 C ATOM 0 H ALA A 17 0.509 -3.538 3.671 1.00 0.32 H new ATOM 0 HA ALA A 17 -1.959 -3.733 2.612 1.00 0.43 H new ATOM 0 HB1 ALA A 17 -2.217 -5.687 4.180 1.00 0.56 H new ATOM 0 HB2 ALA A 17 -0.585 -5.610 3.474 1.00 0.56 H new ATOM 0 HB3 ALA A 17 -0.859 -5.057 5.143 1.00 0.56 H new ATOM 238 N SER A 18 -2.325 -2.540 5.634 1.00 0.41 N ATOM 239 CA SER A 18 -3.326 -2.055 6.581 1.00 0.54 C ATOM 240 C SER A 18 -3.810 -0.643 6.243 1.00 0.47 C ATOM 241 O SER A 18 -4.606 -0.064 6.983 1.00 0.59 O ATOM 242 CB SER A 18 -2.752 -2.088 7.999 1.00 0.72 C ATOM 243 OG SER A 18 -2.191 -3.360 8.286 1.00 1.47 O ATOM 0 H SER A 18 -1.359 -2.427 5.942 1.00 0.41 H new ATOM 0 HA SER A 18 -4.190 -2.716 6.514 1.00 0.54 H new ATOM 0 HB2 SER A 18 -1.989 -1.317 8.105 1.00 0.72 H new ATOM 0 HB3 SER A 18 -3.538 -1.861 8.720 1.00 0.72 H new ATOM 0 HG SER A 18 -1.828 -3.360 9.196 1.00 1.47 H new ATOM 249 N GLN A 19 -3.341 -0.088 5.130 1.00 0.35 N ATOM 250 CA GLN A 19 -3.690 1.277 4.758 1.00 0.32 C ATOM 251 C GLN A 19 -4.181 1.374 3.315 1.00 0.25 C ATOM 252 O GLN A 19 -4.050 2.427 2.690 1.00 0.29 O ATOM 253 CB GLN A 19 -2.480 2.189 4.951 1.00 0.38 C ATOM 254 CG GLN A 19 -2.074 2.365 6.403 1.00 0.53 C ATOM 255 CD GLN A 19 -3.053 3.230 7.176 1.00 1.46 C ATOM 256 OE1 GLN A 19 -2.896 4.449 7.241 1.00 2.15 O ATOM 257 NE2 GLN A 19 -4.070 2.614 7.761 1.00 2.28 N ATOM 0 H GLN A 19 -2.721 -0.561 4.473 1.00 0.35 H new ATOM 0 HA GLN A 19 -4.507 1.595 5.406 1.00 0.32 H new ATOM 0 HB2 GLN A 19 -1.636 1.781 4.394 1.00 0.38 H new ATOM 0 HB3 GLN A 19 -2.701 3.167 4.524 1.00 0.38 H new ATOM 0 HG2 GLN A 19 -2.003 1.387 6.879 1.00 0.53 H new ATOM 0 HG3 GLN A 19 -1.082 2.814 6.448 1.00 0.53 H new ATOM 0 HE21 GLN A 19 -4.165 1.601 7.684 1.00 2.28 H new ATOM 0 HE22 GLN A 19 -4.757 3.152 8.288 1.00 2.28 H new ATOM 266 N CYS A 20 -4.736 0.285 2.784 1.00 0.28 N ATOM 267 CA CYS A 20 -5.290 0.295 1.430 1.00 0.34 C ATOM 268 C CYS A 20 -6.446 1.299 1.340 1.00 0.49 C ATOM 269 O CYS A 20 -7.444 1.163 2.056 1.00 0.56 O ATOM 270 CB CYS A 20 -5.794 -1.100 1.030 1.00 0.49 C ATOM 271 SG CYS A 20 -4.514 -2.343 0.691 1.00 0.34 S ATOM 0 H CYS A 20 -4.814 -0.610 3.267 1.00 0.28 H new ATOM 0 HA CYS A 20 -4.495 0.589 0.744 1.00 0.34 H new ATOM 0 HB2 CYS A 20 -6.435 -1.476 1.828 1.00 0.49 H new ATOM 0 HB3 CYS A 20 -6.418 -0.998 0.142 1.00 0.49 H new ATOM 276 N PRO A 21 -6.321 2.334 0.482 1.00 0.63 N ATOM 277 CA PRO A 21 -7.375 3.337 0.286 1.00 0.85 C ATOM 278 C PRO A 21 -8.689 2.712 -0.171 1.00 1.02 C ATOM 279 O PRO A 21 -8.741 2.018 -1.189 1.00 1.04 O ATOM 280 CB PRO A 21 -6.817 4.247 -0.813 1.00 1.00 C ATOM 281 CG PRO A 21 -5.345 4.046 -0.772 1.00 1.08 C ATOM 282 CD PRO A 21 -5.137 2.620 -0.352 1.00 0.68 C ATOM 0 HA PRO A 21 -7.607 3.861 1.213 1.00 0.85 H new ATOM 0 HB2 PRO A 21 -7.224 3.982 -1.789 1.00 1.00 H new ATOM 0 HB3 PRO A 21 -7.078 5.290 -0.632 1.00 1.00 H new ATOM 0 HG2 PRO A 21 -4.897 4.235 -1.748 1.00 1.08 H new ATOM 0 HG3 PRO A 21 -4.876 4.733 -0.068 1.00 1.08 H new ATOM 0 HD2 PRO A 21 -5.080 1.952 -1.211 1.00 0.68 H new ATOM 0 HD3 PRO A 21 -4.211 2.497 0.209 1.00 0.68 H new ATOM 290 N GLY A 22 -9.743 2.951 0.591 1.00 1.27 N ATOM 291 CA GLY A 22 -11.047 2.422 0.247 1.00 1.55 C ATOM 292 C GLY A 22 -12.168 3.275 0.793 1.00 2.15 C ATOM 293 O GLY A 22 -13.186 3.470 0.135 1.00 2.56 O ATOM 0 H GLY A 22 -9.720 3.505 1.447 1.00 1.27 H new ATOM 0 HA2 GLY A 22 -11.137 2.357 -0.837 1.00 1.55 H new ATOM 0 HA3 GLY A 22 -11.141 1.408 0.636 1.00 1.55 H new ATOM 297 N SER A 23 -11.980 3.786 2.000 1.00 2.74 N ATOM 298 CA SER A 23 -12.963 4.663 2.616 1.00 3.86 C ATOM 299 C SER A 23 -12.716 6.109 2.186 1.00 4.38 C ATOM 300 O SER A 23 -13.612 6.953 2.250 1.00 5.19 O ATOM 301 CB SER A 23 -12.905 4.538 4.143 1.00 4.76 C ATOM 302 OG SER A 23 -13.995 5.202 4.760 1.00 5.11 O ATOM 0 H SER A 23 -11.155 3.608 2.573 1.00 2.74 H new ATOM 0 HA SER A 23 -13.958 4.366 2.285 1.00 3.86 H new ATOM 0 HB2 SER A 23 -12.913 3.485 4.424 1.00 4.76 H new ATOM 0 HB3 SER A 23 -11.968 4.958 4.508 1.00 4.76 H new ATOM 0 HG SER A 23 -13.930 5.103 5.733 1.00 5.11 H new ATOM 308 N VAL A 24 -11.496 6.380 1.748 1.00 4.33 N ATOM 309 CA VAL A 24 -11.118 7.697 1.266 1.00 5.25 C ATOM 310 C VAL A 24 -9.889 7.575 0.360 1.00 5.66 C ATOM 311 O VAL A 24 -8.999 6.767 0.629 1.00 5.72 O ATOM 312 CB VAL A 24 -10.831 8.663 2.448 1.00 5.91 C ATOM 313 CG1 VAL A 24 -9.656 8.181 3.282 1.00 6.29 C ATOM 314 CG2 VAL A 24 -10.594 10.084 1.958 1.00 6.29 C ATOM 0 H VAL A 24 -10.742 5.694 1.717 1.00 4.33 H new ATOM 0 HA VAL A 24 -11.947 8.113 0.694 1.00 5.25 H new ATOM 0 HB VAL A 24 -11.717 8.669 3.083 1.00 5.91 H new ATOM 0 HG11 VAL A 24 -9.481 8.879 4.101 1.00 6.29 H new ATOM 0 HG12 VAL A 24 -9.878 7.194 3.687 1.00 6.29 H new ATOM 0 HG13 VAL A 24 -8.765 8.124 2.657 1.00 6.29 H new ATOM 0 HG21 VAL A 24 -10.396 10.734 2.810 1.00 6.29 H new ATOM 0 HG22 VAL A 24 -9.738 10.098 1.284 1.00 6.29 H new ATOM 0 HG23 VAL A 24 -11.478 10.439 1.429 1.00 6.29 H new ATOM 324 N PRO A 25 -9.859 8.306 -0.766 1.00 6.30 N ATOM 325 CA PRO A 25 -8.698 8.330 -1.654 1.00 7.07 C ATOM 326 C PRO A 25 -7.591 9.245 -1.132 1.00 7.89 C ATOM 327 O PRO A 25 -7.614 10.457 -1.441 1.00 8.27 O ATOM 328 CB PRO A 25 -9.275 8.859 -2.966 1.00 7.72 C ATOM 329 CG PRO A 25 -10.421 9.720 -2.559 1.00 7.51 C ATOM 330 CD PRO A 25 -10.965 9.137 -1.280 1.00 6.68 C ATOM 331 OXT PRO A 25 -6.697 8.750 -0.412 1.00 8.39 O ATOM 0 HA PRO A 25 -8.227 7.352 -1.749 1.00 7.07 H new ATOM 0 HB2 PRO A 25 -8.531 9.428 -3.524 1.00 7.72 H new ATOM 0 HB3 PRO A 25 -9.602 8.044 -3.611 1.00 7.72 H new ATOM 0 HG2 PRO A 25 -10.097 10.750 -2.408 1.00 7.51 H new ATOM 0 HG3 PRO A 25 -11.187 9.737 -3.334 1.00 7.51 H new ATOM 0 HD2 PRO A 25 -11.240 9.918 -0.571 1.00 6.68 H new ATOM 0 HD3 PRO A 25 -11.860 8.542 -1.462 1.00 6.68 H new TER 339 PRO A 25 HETATM 340 ZN ZN A 101 -2.750 -1.459 -0.507 1.00 0.19 ZN