USER MOD reduce.3.24.130724 H: found=0, std=0, add=159, rem=0, adj=6 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= 0.139 K(o=0.14,f=-5.5!) USER MOD Single : A 1 ASN N :NH3+ -163:sc= 0.573 (180deg=0.197) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.0078 USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HE2:sc= -4.29 K(o=-4.3,f=-7.9!) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= -0.923 K(o=-0.92,f=0) USER MOD Single : A 23 SER OG : rot -62:sc= 0.0438 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 13.162 8.177 -3.610 1.00 6.14 N ATOM 2 CA ASN A 1 14.261 7.393 -4.228 1.00 6.04 C ATOM 3 C ASN A 1 14.596 6.160 -3.396 1.00 5.09 C ATOM 4 O ASN A 1 15.094 5.168 -3.921 1.00 5.01 O ATOM 5 CB ASN A 1 15.519 8.256 -4.390 1.00 6.91 C ATOM 6 CG ASN A 1 16.083 8.738 -3.064 1.00 7.70 C ATOM 7 OD1 ASN A 1 15.346 8.980 -2.109 1.00 7.89 O ATOM 8 ND2 ASN A 1 17.399 8.867 -2.990 1.00 8.43 N ATOM 0 H1 ASN A 1 12.762 8.829 -4.315 1.00 6.14 H new ATOM 0 H2 ASN A 1 12.420 7.530 -3.276 1.00 6.14 H new ATOM 0 H3 ASN A 1 13.534 8.722 -2.806 1.00 6.14 H new ATOM 0 HA ASN A 1 13.917 7.070 -5.211 1.00 6.04 H new ATOM 0 HB2 ASN A 1 16.282 7.682 -4.916 1.00 6.91 H new ATOM 0 HB3 ASN A 1 15.283 9.119 -5.013 1.00 6.91 H new ATOM 0 HD21 ASN A 1 17.833 9.176 -2.120 1.00 8.43 H new ATOM 0 HD22 ASN A 1 17.979 8.657 -3.803 1.00 8.43 H new ATOM 17 N ARG A 2 14.328 6.225 -2.098 1.00 4.78 N ATOM 18 CA ARG A 2 14.611 5.116 -1.197 1.00 4.32 C ATOM 19 C ARG A 2 13.362 4.741 -0.407 1.00 3.68 C ATOM 20 O ARG A 2 13.378 4.709 0.826 1.00 4.20 O ATOM 21 CB ARG A 2 15.746 5.482 -0.232 1.00 5.24 C ATOM 22 CG ARG A 2 17.075 5.757 -0.913 1.00 5.95 C ATOM 23 CD ARG A 2 18.148 6.136 0.098 1.00 6.77 C ATOM 24 NE ARG A 2 18.407 5.060 1.056 1.00 7.34 N ATOM 25 CZ ARG A 2 18.975 5.237 2.251 1.00 8.21 C ATOM 26 NH1 ARG A 2 19.335 6.451 2.648 1.00 8.61 N ATOM 27 NH2 ARG A 2 19.174 4.194 3.048 1.00 8.92 N ATOM 0 H ARG A 2 13.913 7.039 -1.644 1.00 4.78 H new ATOM 0 HA ARG A 2 14.921 4.260 -1.797 1.00 4.32 H new ATOM 0 HB2 ARG A 2 15.453 6.363 0.339 1.00 5.24 H new ATOM 0 HB3 ARG A 2 15.877 4.669 0.482 1.00 5.24 H new ATOM 0 HG2 ARG A 2 17.391 4.874 -1.468 1.00 5.95 H new ATOM 0 HG3 ARG A 2 16.955 6.562 -1.638 1.00 5.95 H new ATOM 0 HD2 ARG A 2 19.070 6.382 -0.428 1.00 6.77 H new ATOM 0 HD3 ARG A 2 17.839 7.032 0.635 1.00 6.77 H new ATOM 0 HE ARG A 2 18.136 4.113 0.793 1.00 7.34 H new ATOM 0 HH11 ARG A 2 19.178 7.254 2.039 1.00 8.61 H new ATOM 0 HH12 ARG A 2 19.769 6.581 3.562 1.00 8.61 H new ATOM 0 HH21 ARG A 2 18.893 3.261 2.747 1.00 8.92 H new ATOM 0 HH22 ARG A 2 19.608 4.326 3.962 1.00 8.92 H new ATOM 41 N SER A 3 12.282 4.463 -1.120 1.00 3.06 N ATOM 42 CA SER A 3 11.022 4.107 -0.486 1.00 3.02 C ATOM 43 C SER A 3 10.530 2.747 -0.978 1.00 2.53 C ATOM 44 O SER A 3 9.969 2.638 -2.070 1.00 3.02 O ATOM 45 CB SER A 3 9.957 5.179 -0.749 1.00 3.96 C ATOM 46 OG SER A 3 10.343 6.425 -0.195 1.00 4.67 O ATOM 0 H SER A 3 12.253 4.477 -2.139 1.00 3.06 H new ATOM 0 HA SER A 3 11.196 4.045 0.588 1.00 3.02 H new ATOM 0 HB2 SER A 3 9.802 5.287 -1.822 1.00 3.96 H new ATOM 0 HB3 SER A 3 9.006 4.865 -0.319 1.00 3.96 H new ATOM 0 HG SER A 3 9.649 7.093 -0.377 1.00 4.67 H new ATOM 52 N GLY A 4 10.746 1.710 -0.175 1.00 2.15 N ATOM 53 CA GLY A 4 10.275 0.386 -0.529 1.00 2.20 C ATOM 54 C GLY A 4 8.958 0.063 0.142 1.00 1.53 C ATOM 55 O GLY A 4 8.756 -1.046 0.639 1.00 1.82 O ATOM 0 H GLY A 4 11.240 1.764 0.716 1.00 2.15 H new ATOM 0 HA2 GLY A 4 10.159 0.318 -1.611 1.00 2.20 H new ATOM 0 HA3 GLY A 4 11.021 -0.355 -0.242 1.00 2.20 H new ATOM 59 N ASP A 5 8.063 1.039 0.169 1.00 1.01 N ATOM 60 CA ASP A 5 6.741 0.847 0.752 1.00 0.73 C ATOM 61 C ASP A 5 5.856 0.085 -0.225 1.00 0.54 C ATOM 62 O ASP A 5 5.224 0.680 -1.097 1.00 0.50 O ATOM 63 CB ASP A 5 6.083 2.187 1.107 1.00 1.20 C ATOM 64 CG ASP A 5 6.862 2.975 2.143 1.00 2.13 C ATOM 65 OD1 ASP A 5 6.981 2.498 3.293 1.00 2.88 O ATOM 66 OD2 ASP A 5 7.371 4.065 1.807 1.00 2.58 O ATOM 0 H ASP A 5 8.227 1.973 -0.206 1.00 1.01 H new ATOM 0 HA ASP A 5 6.858 0.274 1.672 1.00 0.73 H new ATOM 0 HB2 ASP A 5 5.983 2.787 0.202 1.00 1.20 H new ATOM 0 HB3 ASP A 5 5.076 2.003 1.481 1.00 1.20 H new ATOM 71 N THR A 6 5.839 -1.229 -0.100 1.00 0.63 N ATOM 72 CA THR A 6 5.078 -2.069 -1.005 1.00 0.55 C ATOM 73 C THR A 6 3.864 -2.673 -0.314 1.00 0.47 C ATOM 74 O THR A 6 3.929 -3.079 0.848 1.00 0.65 O ATOM 75 CB THR A 6 5.961 -3.193 -1.570 1.00 0.73 C ATOM 76 OG1 THR A 6 6.826 -3.691 -0.539 1.00 1.17 O ATOM 77 CG2 THR A 6 6.787 -2.697 -2.746 1.00 1.26 C ATOM 0 H THR A 6 6.346 -1.739 0.623 1.00 0.63 H new ATOM 0 HA THR A 6 4.731 -1.437 -1.823 1.00 0.55 H new ATOM 0 HB THR A 6 5.315 -3.996 -1.923 1.00 0.73 H new ATOM 0 HG1 THR A 6 7.387 -4.409 -0.901 1.00 1.17 H new ATOM 0 HG21 THR A 6 7.403 -3.511 -3.127 1.00 1.26 H new ATOM 0 HG22 THR A 6 6.122 -2.345 -3.535 1.00 1.26 H new ATOM 0 HG23 THR A 6 7.429 -1.879 -2.420 1.00 1.26 H new ATOM 85 N CYS A 7 2.757 -2.728 -1.035 1.00 0.27 N ATOM 86 CA CYS A 7 1.528 -3.263 -0.495 1.00 0.20 C ATOM 87 C CYS A 7 1.197 -4.588 -1.163 1.00 0.16 C ATOM 88 O CYS A 7 0.616 -4.624 -2.248 1.00 0.18 O ATOM 89 CB CYS A 7 0.394 -2.274 -0.721 1.00 0.19 C ATOM 90 SG CYS A 7 -1.036 -2.523 0.343 1.00 0.25 S ATOM 0 H CYS A 7 2.689 -2.406 -2.000 1.00 0.27 H new ATOM 0 HA CYS A 7 1.653 -3.428 0.575 1.00 0.20 H new ATOM 0 HB2 CYS A 7 0.774 -1.264 -0.568 1.00 0.19 H new ATOM 0 HB3 CYS A 7 0.073 -2.340 -1.761 1.00 0.19 H new ATOM 95 N PHE A 8 1.543 -5.677 -0.497 1.00 0.17 N ATOM 96 CA PHE A 8 1.324 -7.011 -1.035 1.00 0.19 C ATOM 97 C PHE A 8 -0.155 -7.407 -1.026 1.00 0.20 C ATOM 98 O PHE A 8 -0.504 -8.527 -1.385 1.00 0.32 O ATOM 99 CB PHE A 8 2.155 -8.031 -0.254 1.00 0.23 C ATOM 100 CG PHE A 8 2.150 -7.813 1.236 1.00 0.28 C ATOM 101 CD1 PHE A 8 1.024 -8.116 1.989 1.00 0.33 C ATOM 102 CD2 PHE A 8 3.264 -7.302 1.885 1.00 0.36 C ATOM 103 CE1 PHE A 8 1.009 -7.915 3.354 1.00 0.42 C ATOM 104 CE2 PHE A 8 3.252 -7.097 3.251 1.00 0.45 C ATOM 105 CZ PHE A 8 2.156 -7.412 3.988 1.00 0.47 C ATOM 0 H PHE A 8 1.980 -5.663 0.424 1.00 0.17 H new ATOM 0 HA PHE A 8 1.644 -7.001 -2.077 1.00 0.19 H new ATOM 0 HB2 PHE A 8 1.777 -9.031 -0.466 1.00 0.23 H new ATOM 0 HB3 PHE A 8 3.184 -7.997 -0.612 1.00 0.23 H new ATOM 0 HD1 PHE A 8 0.148 -8.515 1.500 1.00 0.33 H new ATOM 0 HD2 PHE A 8 4.150 -7.062 1.316 1.00 0.36 H new ATOM 0 HE1 PHE A 8 0.124 -8.142 3.929 1.00 0.42 H new ATOM 0 HE2 PHE A 8 4.123 -6.682 3.737 1.00 0.45 H new ATOM 0 HZ PHE A 8 2.167 -7.276 5.059 1.00 0.47 H new ATOM 115 N ARG A 9 -1.027 -6.490 -0.618 1.00 0.18 N ATOM 116 CA ARG A 9 -2.460 -6.762 -0.630 1.00 0.23 C ATOM 117 C ARG A 9 -3.096 -6.339 -1.951 1.00 0.32 C ATOM 118 O ARG A 9 -3.920 -7.061 -2.509 1.00 0.83 O ATOM 119 CB ARG A 9 -3.172 -6.058 0.527 1.00 0.33 C ATOM 120 CG ARG A 9 -2.957 -6.719 1.877 1.00 0.58 C ATOM 121 CD ARG A 9 -3.815 -6.073 2.955 1.00 1.27 C ATOM 122 NE ARG A 9 -5.246 -6.221 2.686 1.00 1.70 N ATOM 123 CZ ARG A 9 -6.198 -5.474 3.250 1.00 2.64 C ATOM 124 NH1 ARG A 9 -5.881 -4.504 4.103 1.00 3.38 N ATOM 125 NH2 ARG A 9 -7.470 -5.700 2.960 1.00 3.24 N ATOM 0 H ARG A 9 -0.771 -5.563 -0.279 1.00 0.18 H new ATOM 0 HA ARG A 9 -2.577 -7.839 -0.512 1.00 0.23 H new ATOM 0 HB2 ARG A 9 -2.825 -5.026 0.580 1.00 0.33 H new ATOM 0 HB3 ARG A 9 -4.241 -6.025 0.316 1.00 0.33 H new ATOM 0 HG2 ARG A 9 -3.197 -7.780 1.806 1.00 0.58 H new ATOM 0 HG3 ARG A 9 -1.906 -6.648 2.155 1.00 0.58 H new ATOM 0 HD2 ARG A 9 -3.580 -6.521 3.921 1.00 1.27 H new ATOM 0 HD3 ARG A 9 -3.568 -5.014 3.027 1.00 1.27 H new ATOM 0 HE ARG A 9 -5.535 -6.942 2.025 1.00 1.70 H new ATOM 0 HH11 ARG A 9 -4.903 -4.325 4.332 1.00 3.38 H new ATOM 0 HH12 ARG A 9 -6.616 -3.939 4.529 1.00 3.38 H new ATOM 0 HH21 ARG A 9 -7.720 -6.443 2.307 1.00 3.24 H new ATOM 0 HH22 ARG A 9 -8.200 -5.131 3.389 1.00 3.24 H new ATOM 139 N CYS A 10 -2.713 -5.171 -2.453 1.00 0.20 N ATOM 140 CA CYS A 10 -3.320 -4.643 -3.671 1.00 0.17 C ATOM 141 C CYS A 10 -2.311 -4.591 -4.812 1.00 0.16 C ATOM 142 O CYS A 10 -2.677 -4.384 -5.969 1.00 0.23 O ATOM 143 CB CYS A 10 -3.891 -3.246 -3.422 1.00 0.21 C ATOM 144 SG CYS A 10 -2.655 -2.012 -2.954 1.00 0.16 S ATOM 0 H CYS A 10 -1.993 -4.576 -2.042 1.00 0.20 H new ATOM 0 HA CYS A 10 -4.129 -5.315 -3.956 1.00 0.17 H new ATOM 0 HB2 CYS A 10 -4.402 -2.908 -4.324 1.00 0.21 H new ATOM 0 HB3 CYS A 10 -4.642 -3.308 -2.635 1.00 0.21 H new ATOM 149 N GLY A 11 -1.041 -4.765 -4.478 1.00 0.14 N ATOM 150 CA GLY A 11 0.006 -4.671 -5.472 1.00 0.19 C ATOM 151 C GLY A 11 0.449 -3.240 -5.700 1.00 0.19 C ATOM 152 O GLY A 11 1.415 -2.989 -6.423 1.00 0.25 O ATOM 0 H GLY A 11 -0.717 -4.970 -3.533 1.00 0.14 H new ATOM 0 HA2 GLY A 11 0.861 -5.268 -5.155 1.00 0.19 H new ATOM 0 HA3 GLY A 11 -0.348 -5.095 -6.412 1.00 0.19 H new ATOM 156 N GLY A 12 -0.243 -2.301 -5.068 1.00 0.16 N ATOM 157 CA GLY A 12 0.055 -0.901 -5.267 1.00 0.17 C ATOM 158 C GLY A 12 1.219 -0.454 -4.418 1.00 0.16 C ATOM 159 O GLY A 12 1.339 -0.857 -3.262 1.00 0.38 O ATOM 0 H GLY A 12 -1.008 -2.488 -4.419 1.00 0.16 H new ATOM 0 HA2 GLY A 12 0.281 -0.723 -6.318 1.00 0.17 H new ATOM 0 HA3 GLY A 12 -0.824 -0.303 -5.024 1.00 0.17 H new ATOM 163 N MET A 13 2.072 0.380 -4.979 1.00 0.18 N ATOM 164 CA MET A 13 3.250 0.840 -4.269 1.00 0.20 C ATOM 165 C MET A 13 2.983 2.197 -3.646 1.00 0.22 C ATOM 166 O MET A 13 2.345 3.054 -4.256 1.00 0.42 O ATOM 167 CB MET A 13 4.451 0.917 -5.214 1.00 0.32 C ATOM 168 CG MET A 13 4.864 -0.433 -5.781 1.00 1.26 C ATOM 169 SD MET A 13 6.289 -0.322 -6.880 1.00 1.77 S ATOM 170 CE MET A 13 6.451 -2.032 -7.392 1.00 2.87 C ATOM 0 H MET A 13 1.972 0.753 -5.923 1.00 0.18 H new ATOM 0 HA MET A 13 3.481 0.127 -3.478 1.00 0.20 H new ATOM 0 HB2 MET A 13 4.213 1.591 -6.037 1.00 0.32 H new ATOM 0 HB3 MET A 13 5.296 1.352 -4.680 1.00 0.32 H new ATOM 0 HG2 MET A 13 5.096 -1.111 -4.960 1.00 1.26 H new ATOM 0 HG3 MET A 13 4.024 -0.866 -6.325 1.00 1.26 H new ATOM 0 HE1 MET A 13 7.293 -2.128 -8.078 1.00 2.87 H new ATOM 0 HE2 MET A 13 6.622 -2.659 -6.517 1.00 2.87 H new ATOM 0 HE3 MET A 13 5.537 -2.350 -7.893 1.00 2.87 H new ATOM 180 N GLY A 14 3.453 2.386 -2.427 1.00 0.17 N ATOM 181 CA GLY A 14 3.242 3.643 -1.747 1.00 0.21 C ATOM 182 C GLY A 14 2.652 3.462 -0.367 1.00 0.19 C ATOM 183 O GLY A 14 2.895 4.272 0.526 1.00 0.34 O ATOM 0 H GLY A 14 3.977 1.691 -1.895 1.00 0.17 H new ATOM 0 HA2 GLY A 14 4.191 4.173 -1.666 1.00 0.21 H new ATOM 0 HA3 GLY A 14 2.578 4.268 -2.344 1.00 0.21 H new ATOM 187 N HIS A 15 1.882 2.397 -0.180 1.00 0.14 N ATOM 188 CA HIS A 15 1.264 2.138 1.111 1.00 0.16 C ATOM 189 C HIS A 15 1.453 0.690 1.525 1.00 0.20 C ATOM 190 O HIS A 15 1.906 -0.136 0.739 1.00 0.22 O ATOM 191 CB HIS A 15 -0.226 2.523 1.110 1.00 0.15 C ATOM 192 CG HIS A 15 -1.159 1.653 0.307 1.00 0.13 C ATOM 193 ND1 HIS A 15 -1.164 1.565 -1.070 1.00 0.14 N ATOM 194 CD2 HIS A 15 -2.225 0.924 0.728 1.00 0.13 C ATOM 195 CE1 HIS A 15 -2.221 0.808 -1.431 1.00 0.14 C ATOM 196 NE2 HIS A 15 -2.900 0.396 -0.376 1.00 0.14 N ATOM 0 H HIS A 15 1.673 1.705 -0.900 1.00 0.14 H new ATOM 0 HA HIS A 15 1.765 2.767 1.847 1.00 0.16 H new ATOM 0 HB2 HIS A 15 -0.574 2.530 2.143 1.00 0.15 H new ATOM 0 HB3 HIS A 15 -0.311 3.544 0.738 1.00 0.15 H new ATOM 0 HD1 HIS A 15 -0.489 1.995 -1.702 1.00 0.14 H new ATOM 0 HD2 HIS A 15 -2.508 0.775 1.760 1.00 0.13 H new ATOM 0 HE1 HIS A 15 -2.479 0.570 -2.452 1.00 0.14 H new ATOM 204 N TRP A 16 1.114 0.403 2.772 1.00 0.27 N ATOM 205 CA TRP A 16 1.284 -0.927 3.332 1.00 0.36 C ATOM 206 C TRP A 16 -0.061 -1.578 3.610 1.00 0.25 C ATOM 207 O TRP A 16 -1.095 -0.903 3.613 1.00 0.21 O ATOM 208 CB TRP A 16 2.118 -0.863 4.613 1.00 0.54 C ATOM 209 CG TRP A 16 3.587 -0.703 4.351 1.00 1.00 C ATOM 210 CD1 TRP A 16 4.281 0.470 4.248 1.00 1.48 C ATOM 211 CD2 TRP A 16 4.545 -1.754 4.149 1.00 1.43 C ATOM 212 NE1 TRP A 16 5.605 0.215 4.000 1.00 1.93 N ATOM 213 CE2 TRP A 16 5.795 -1.142 3.935 1.00 1.88 C ATOM 214 CE3 TRP A 16 4.469 -3.153 4.131 1.00 1.77 C ATOM 215 CZ2 TRP A 16 6.955 -1.880 3.706 1.00 2.39 C ATOM 216 CZ3 TRP A 16 5.622 -3.879 3.903 1.00 2.34 C ATOM 217 CH2 TRP A 16 6.849 -3.242 3.695 1.00 2.56 C ATOM 0 H TRP A 16 0.715 1.082 3.421 1.00 0.27 H new ATOM 0 HA TRP A 16 1.811 -1.538 2.599 1.00 0.36 H new ATOM 0 HB2 TRP A 16 1.771 -0.030 5.224 1.00 0.54 H new ATOM 0 HB3 TRP A 16 1.955 -1.772 5.192 1.00 0.54 H new ATOM 0 HD1 TRP A 16 3.849 1.455 4.348 1.00 1.48 H new ATOM 0 HE1 TRP A 16 6.332 0.921 3.883 1.00 1.93 H new ATOM 0 HE3 TRP A 16 3.526 -3.655 4.292 1.00 1.77 H new ATOM 0 HZ2 TRP A 16 7.905 -1.392 3.543 1.00 2.39 H new ATOM 0 HZ3 TRP A 16 5.575 -4.958 3.885 1.00 2.34 H new ATOM 0 HH2 TRP A 16 7.732 -3.839 3.522 1.00 2.56 H new ATOM 228 N ALA A 17 -0.029 -2.885 3.833 1.00 0.32 N ATOM 229 CA ALA A 17 -1.229 -3.705 3.995 1.00 0.43 C ATOM 230 C ALA A 17 -2.294 -3.075 4.897 1.00 0.43 C ATOM 231 O ALA A 17 -3.471 -3.044 4.535 1.00 0.59 O ATOM 232 CB ALA A 17 -0.834 -5.068 4.536 1.00 0.56 C ATOM 0 H ALA A 17 0.839 -3.415 3.908 1.00 0.32 H new ATOM 0 HA ALA A 17 -1.684 -3.793 3.009 1.00 0.43 H new ATOM 0 HB1 ALA A 17 -1.725 -5.683 4.659 1.00 0.56 H new ATOM 0 HB2 ALA A 17 -0.152 -5.553 3.838 1.00 0.56 H new ATOM 0 HB3 ALA A 17 -0.341 -4.948 5.501 1.00 0.56 H new ATOM 238 N SER A 18 -1.882 -2.559 6.051 1.00 0.41 N ATOM 239 CA SER A 18 -2.824 -2.092 7.067 1.00 0.54 C ATOM 240 C SER A 18 -3.464 -0.747 6.699 1.00 0.47 C ATOM 241 O SER A 18 -4.302 -0.229 7.442 1.00 0.59 O ATOM 242 CB SER A 18 -2.113 -1.982 8.416 1.00 0.72 C ATOM 243 OG SER A 18 -1.373 -3.161 8.694 1.00 1.47 O ATOM 0 H SER A 18 -0.901 -2.453 6.308 1.00 0.41 H new ATOM 0 HA SER A 18 -3.629 -2.824 7.128 1.00 0.54 H new ATOM 0 HB2 SER A 18 -1.445 -1.121 8.411 1.00 0.72 H new ATOM 0 HB3 SER A 18 -2.845 -1.812 9.205 1.00 0.72 H new ATOM 0 HG SER A 18 -0.925 -3.069 9.561 1.00 1.47 H new ATOM 249 N GLN A 19 -3.074 -0.180 5.560 1.00 0.35 N ATOM 250 CA GLN A 19 -3.636 1.089 5.108 1.00 0.32 C ATOM 251 C GLN A 19 -4.205 0.945 3.705 1.00 0.25 C ATOM 252 O GLN A 19 -4.284 1.915 2.949 1.00 0.29 O ATOM 253 CB GLN A 19 -2.573 2.190 5.112 1.00 0.38 C ATOM 254 CG GLN A 19 -1.910 2.410 6.461 1.00 0.53 C ATOM 255 CD GLN A 19 -0.942 3.580 6.451 1.00 1.46 C ATOM 256 OE1 GLN A 19 -0.728 4.232 7.471 1.00 2.15 O ATOM 257 NE2 GLN A 19 -0.361 3.866 5.294 1.00 2.28 N ATOM 0 H GLN A 19 -2.373 -0.578 4.935 1.00 0.35 H new ATOM 0 HA GLN A 19 -4.433 1.366 5.798 1.00 0.32 H new ATOM 0 HB2 GLN A 19 -1.806 1.941 4.379 1.00 0.38 H new ATOM 0 HB3 GLN A 19 -3.032 3.124 4.789 1.00 0.38 H new ATOM 0 HG2 GLN A 19 -2.678 2.584 7.215 1.00 0.53 H new ATOM 0 HG3 GLN A 19 -1.377 1.505 6.752 1.00 0.53 H new ATOM 0 HE21 GLN A 19 -0.563 3.302 4.469 1.00 2.28 H new ATOM 0 HE22 GLN A 19 0.288 4.650 5.229 1.00 2.28 H new ATOM 266 N CYS A 20 -4.602 -0.267 3.366 1.00 0.28 N ATOM 267 CA CYS A 20 -5.078 -0.571 2.032 1.00 0.34 C ATOM 268 C CYS A 20 -6.522 -0.095 1.867 1.00 0.49 C ATOM 269 O CYS A 20 -7.354 -0.313 2.751 1.00 0.56 O ATOM 270 CB CYS A 20 -4.970 -2.077 1.804 1.00 0.49 C ATOM 271 SG CYS A 20 -4.755 -2.556 0.079 1.00 0.34 S ATOM 0 H CYS A 20 -4.603 -1.063 4.004 1.00 0.28 H new ATOM 0 HA CYS A 20 -4.470 -0.052 1.291 1.00 0.34 H new ATOM 0 HB2 CYS A 20 -4.129 -2.460 2.382 1.00 0.49 H new ATOM 0 HB3 CYS A 20 -5.869 -2.556 2.192 1.00 0.49 H new ATOM 276 N PRO A 21 -6.834 0.580 0.745 1.00 0.63 N ATOM 277 CA PRO A 21 -8.175 1.111 0.499 1.00 0.85 C ATOM 278 C PRO A 21 -9.192 0.004 0.266 1.00 1.02 C ATOM 279 O PRO A 21 -9.026 -0.832 -0.624 1.00 1.04 O ATOM 280 CB PRO A 21 -8.004 1.963 -0.762 1.00 1.00 C ATOM 281 CG PRO A 21 -6.819 1.388 -1.455 1.00 1.08 C ATOM 282 CD PRO A 21 -5.915 0.868 -0.373 1.00 0.68 C ATOM 0 HA PRO A 21 -8.554 1.674 1.352 1.00 0.85 H new ATOM 0 HB2 PRO A 21 -8.892 1.917 -1.393 1.00 1.00 H new ATOM 0 HB3 PRO A 21 -7.845 3.012 -0.512 1.00 1.00 H new ATOM 0 HG2 PRO A 21 -7.115 0.588 -2.134 1.00 1.08 H new ATOM 0 HG3 PRO A 21 -6.313 2.145 -2.055 1.00 1.08 H new ATOM 0 HD2 PRO A 21 -5.382 -0.027 -0.693 1.00 0.68 H new ATOM 0 HD3 PRO A 21 -5.162 1.605 -0.092 1.00 0.68 H new ATOM 290 N GLY A 22 -10.235 0.000 1.076 1.00 1.27 N ATOM 291 CA GLY A 22 -11.259 -1.017 0.959 1.00 1.55 C ATOM 292 C GLY A 22 -11.820 -1.413 2.306 1.00 2.15 C ATOM 293 O GLY A 22 -12.143 -2.577 2.541 1.00 2.56 O ATOM 0 H GLY A 22 -10.393 0.684 1.816 1.00 1.27 H new ATOM 0 HA2 GLY A 22 -12.065 -0.649 0.325 1.00 1.55 H new ATOM 0 HA3 GLY A 22 -10.843 -1.896 0.467 1.00 1.55 H new ATOM 297 N SER A 23 -11.928 -0.445 3.199 1.00 2.74 N ATOM 298 CA SER A 23 -12.464 -0.688 4.522 1.00 3.86 C ATOM 299 C SER A 23 -13.440 0.426 4.886 1.00 4.38 C ATOM 300 O SER A 23 -13.293 1.101 5.904 1.00 5.19 O ATOM 301 CB SER A 23 -11.327 -0.778 5.548 1.00 4.76 C ATOM 302 OG SER A 23 -11.797 -1.246 6.802 1.00 5.11 O ATOM 0 H SER A 23 -11.649 0.521 3.028 1.00 2.74 H new ATOM 0 HA SER A 23 -12.998 -1.638 4.529 1.00 3.86 H new ATOM 0 HB2 SER A 23 -10.551 -1.447 5.176 1.00 4.76 H new ATOM 0 HB3 SER A 23 -10.869 0.203 5.673 1.00 4.76 H new ATOM 0 HG SER A 23 -12.455 -0.614 7.161 1.00 5.11 H new ATOM 308 N VAL A 24 -14.434 0.622 4.035 1.00 4.33 N ATOM 309 CA VAL A 24 -15.422 1.663 4.249 1.00 5.25 C ATOM 310 C VAL A 24 -16.653 1.095 4.955 1.00 5.66 C ATOM 311 O VAL A 24 -16.925 -0.104 4.860 1.00 5.72 O ATOM 312 CB VAL A 24 -15.841 2.331 2.919 1.00 5.91 C ATOM 313 CG1 VAL A 24 -14.674 3.096 2.314 1.00 6.29 C ATOM 314 CG2 VAL A 24 -16.371 1.299 1.932 1.00 6.29 C ATOM 0 H VAL A 24 -14.577 0.072 3.188 1.00 4.33 H new ATOM 0 HA VAL A 24 -14.964 2.424 4.881 1.00 5.25 H new ATOM 0 HB VAL A 24 -16.644 3.036 3.135 1.00 5.91 H new ATOM 0 HG11 VAL A 24 -14.988 3.559 1.379 1.00 6.29 H new ATOM 0 HG12 VAL A 24 -14.346 3.869 3.009 1.00 6.29 H new ATOM 0 HG13 VAL A 24 -13.850 2.409 2.120 1.00 6.29 H new ATOM 0 HG21 VAL A 24 -16.658 1.796 1.005 1.00 6.29 H new ATOM 0 HG22 VAL A 24 -15.595 0.563 1.723 1.00 6.29 H new ATOM 0 HG23 VAL A 24 -17.240 0.799 2.360 1.00 6.29 H new ATOM 324 N PRO A 25 -17.398 1.931 5.694 1.00 6.30 N ATOM 325 CA PRO A 25 -18.600 1.499 6.406 1.00 7.07 C ATOM 326 C PRO A 25 -19.773 1.302 5.457 1.00 7.89 C ATOM 327 O PRO A 25 -20.146 0.140 5.201 1.00 8.27 O ATOM 328 CB PRO A 25 -18.884 2.647 7.391 1.00 7.72 C ATOM 329 CG PRO A 25 -17.717 3.576 7.279 1.00 7.51 C ATOM 330 CD PRO A 25 -17.146 3.358 5.909 1.00 6.68 C ATOM 331 OXT PRO A 25 -20.305 2.308 4.947 1.00 8.39 O ATOM 0 HA PRO A 25 -18.459 0.538 6.902 1.00 7.07 H new ATOM 0 HB2 PRO A 25 -19.815 3.156 7.141 1.00 7.72 H new ATOM 0 HB3 PRO A 25 -18.989 2.272 8.409 1.00 7.72 H new ATOM 0 HG2 PRO A 25 -18.029 4.612 7.412 1.00 7.51 H new ATOM 0 HG3 PRO A 25 -16.975 3.365 8.049 1.00 7.51 H new ATOM 0 HD2 PRO A 25 -17.639 3.976 5.159 1.00 6.68 H new ATOM 0 HD3 PRO A 25 -16.083 3.595 5.868 1.00 6.68 H new TER 339 PRO A 25 HETATM 340 ZN ZN A 101 -2.832 -1.580 -0.708 1.00 0.19 ZN