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= -0.0203 X(o=-0.02,f=-0.041) USER MOD Single : A 1 ASN N :NH3+ 170:sc=-0.00719 (180deg=-0.179) USER MOD Single : A 3 SER OG : rot 180:sc= 0 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= -7.41! C(o=-7.4!,f=-7.4!) USER MOD Single : A 18 SER OG : rot -46:sc= 0.485 USER MOD Single : A 19 GLN : amide:sc= -1.17 K(o=-1.2,f=-0.051) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 16.014 4.319 2.640 1.00 6.14 N ATOM 2 CA ASN A 1 15.114 3.261 3.156 1.00 6.04 C ATOM 3 C ASN A 1 13.675 3.508 2.714 1.00 5.09 C ATOM 4 O ASN A 1 12.726 3.270 3.462 1.00 5.01 O ATOM 5 CB ASN A 1 15.202 3.180 4.687 1.00 6.91 C ATOM 6 CG ASN A 1 14.933 4.510 5.368 1.00 7.70 C ATOM 7 OD1 ASN A 1 15.836 5.328 5.521 1.00 7.89 O ATOM 8 ND2 ASN A 1 13.702 4.726 5.800 1.00 8.43 N ATOM 0 H1 ASN A 1 16.948 4.228 3.087 1.00 6.14 H new ATOM 0 H2 ASN A 1 16.112 4.219 1.610 1.00 6.14 H new ATOM 0 H3 ASN A 1 15.614 5.253 2.860 1.00 6.14 H new ATOM 0 HA ASN A 1 15.437 2.307 2.740 1.00 6.04 H new ATOM 0 HB2 ASN A 1 14.486 2.442 5.048 1.00 6.91 H new ATOM 0 HB3 ASN A 1 16.194 2.827 4.970 1.00 6.91 H new ATOM 0 HD21 ASN A 1 13.475 5.597 6.280 1.00 8.43 H new ATOM 0 HD22 ASN A 1 12.979 4.021 5.654 1.00 8.43 H new ATOM 17 N ARG A 2 13.515 3.970 1.480 1.00 4.78 N ATOM 18 CA ARG A 2 12.191 4.241 0.936 1.00 4.32 C ATOM 19 C ARG A 2 11.833 3.198 -0.117 1.00 3.68 C ATOM 20 O ARG A 2 11.134 3.483 -1.086 1.00 4.20 O ATOM 21 CB ARG A 2 12.126 5.644 0.330 1.00 5.24 C ATOM 22 CG ARG A 2 13.067 5.855 -0.846 1.00 5.95 C ATOM 23 CD ARG A 2 12.666 7.082 -1.650 1.00 6.77 C ATOM 24 NE ARG A 2 11.278 6.987 -2.106 1.00 7.34 N ATOM 25 CZ ARG A 2 10.537 8.030 -2.467 1.00 8.21 C ATOM 26 NH1 ARG A 2 11.058 9.250 -2.487 1.00 8.61 N ATOM 27 NH2 ARG A 2 9.273 7.849 -2.818 1.00 8.92 N ATOM 0 H ARG A 2 14.284 4.164 0.839 1.00 4.78 H new ATOM 0 HA ARG A 2 11.469 4.187 1.751 1.00 4.32 H new ATOM 0 HB2 ARG A 2 11.105 5.841 0.004 1.00 5.24 H new ATOM 0 HB3 ARG A 2 12.360 6.374 1.105 1.00 5.24 H new ATOM 0 HG2 ARG A 2 14.088 5.971 -0.483 1.00 5.95 H new ATOM 0 HG3 ARG A 2 13.055 4.975 -1.489 1.00 5.95 H new ATOM 0 HD2 ARG A 2 12.790 7.976 -1.040 1.00 6.77 H new ATOM 0 HD3 ARG A 2 13.327 7.188 -2.510 1.00 6.77 H new ATOM 0 HE ARG A 2 10.852 6.061 -2.149 1.00 7.34 H new ATOM 0 HH11 ARG A 2 12.033 9.392 -2.224 1.00 8.61 H new ATOM 0 HH12 ARG A 2 10.483 10.045 -2.765 1.00 8.61 H new ATOM 0 HH21 ARG A 2 8.871 6.912 -2.811 1.00 8.92 H new ATOM 0 HH22 ARG A 2 8.701 8.647 -3.096 1.00 8.92 H new ATOM 41 N SER A 3 12.325 1.990 0.080 1.00 3.06 N ATOM 42 CA SER A 3 12.082 0.910 -0.860 1.00 3.02 C ATOM 43 C SER A 3 11.349 -0.238 -0.178 1.00 2.53 C ATOM 44 O SER A 3 11.491 -1.399 -0.560 1.00 3.02 O ATOM 45 CB SER A 3 13.413 0.434 -1.444 1.00 3.96 C ATOM 46 OG SER A 3 14.387 0.286 -0.421 1.00 4.67 O ATOM 0 H SER A 3 12.897 1.730 0.884 1.00 3.06 H new ATOM 0 HA SER A 3 11.450 1.275 -1.670 1.00 3.02 H new ATOM 0 HB2 SER A 3 13.271 -0.517 -1.958 1.00 3.96 H new ATOM 0 HB3 SER A 3 13.766 1.149 -2.188 1.00 3.96 H new ATOM 0 HG SER A 3 15.231 -0.021 -0.814 1.00 4.67 H new ATOM 52 N GLY A 4 10.569 0.097 0.838 1.00 2.15 N ATOM 53 CA GLY A 4 9.840 -0.915 1.573 1.00 2.20 C ATOM 54 C GLY A 4 8.344 -0.699 1.531 1.00 1.53 C ATOM 55 O GLY A 4 7.577 -1.525 2.029 1.00 1.82 O ATOM 0 H GLY A 4 10.428 1.052 1.167 1.00 2.15 H new ATOM 0 HA2 GLY A 4 10.073 -1.897 1.161 1.00 2.20 H new ATOM 0 HA3 GLY A 4 10.174 -0.917 2.610 1.00 2.20 H new ATOM 59 N ASP A 5 7.925 0.406 0.925 1.00 1.01 N ATOM 60 CA ASP A 5 6.508 0.731 0.824 1.00 0.73 C ATOM 61 C ASP A 5 5.861 -0.039 -0.322 1.00 0.54 C ATOM 62 O ASP A 5 5.476 0.525 -1.348 1.00 0.50 O ATOM 63 CB ASP A 5 6.305 2.246 0.655 1.00 1.20 C ATOM 64 CG ASP A 5 7.130 2.853 -0.470 1.00 2.13 C ATOM 65 OD1 ASP A 5 8.367 2.969 -0.323 1.00 2.58 O ATOM 66 OD2 ASP A 5 6.552 3.185 -1.525 1.00 2.88 O ATOM 0 H ASP A 5 8.547 1.092 0.496 1.00 1.01 H new ATOM 0 HA ASP A 5 6.021 0.430 1.751 1.00 0.73 H new ATOM 0 HB2 ASP A 5 5.250 2.443 0.467 1.00 1.20 H new ATOM 0 HB3 ASP A 5 6.560 2.744 1.590 1.00 1.20 H new ATOM 71 N THR A 6 5.736 -1.337 -0.128 1.00 0.63 N ATOM 72 CA THR A 6 5.130 -2.204 -1.115 1.00 0.55 C ATOM 73 C THR A 6 3.918 -2.902 -0.513 1.00 0.47 C ATOM 74 O THR A 6 4.043 -3.691 0.424 1.00 0.65 O ATOM 75 CB THR A 6 6.133 -3.264 -1.607 1.00 0.73 C ATOM 76 OG1 THR A 6 7.428 -2.672 -1.779 1.00 1.17 O ATOM 77 CG2 THR A 6 5.674 -3.874 -2.920 1.00 1.26 C ATOM 0 H THR A 6 6.051 -1.817 0.715 1.00 0.63 H new ATOM 0 HA THR A 6 4.823 -1.592 -1.963 1.00 0.55 H new ATOM 0 HB THR A 6 6.190 -4.053 -0.857 1.00 0.73 H new ATOM 0 HG1 THR A 6 8.060 -3.353 -2.090 1.00 1.17 H new ATOM 0 HG21 THR A 6 6.398 -4.620 -3.248 1.00 1.26 H new ATOM 0 HG22 THR A 6 4.703 -4.348 -2.781 1.00 1.26 H new ATOM 0 HG23 THR A 6 5.591 -3.092 -3.675 1.00 1.26 H new ATOM 85 N CYS A 7 2.748 -2.606 -1.044 1.00 0.27 N ATOM 86 CA CYS A 7 1.522 -3.174 -0.529 1.00 0.20 C ATOM 87 C CYS A 7 1.195 -4.464 -1.269 1.00 0.16 C ATOM 88 O CYS A 7 0.615 -4.438 -2.354 1.00 0.18 O ATOM 89 CB CYS A 7 0.388 -2.173 -0.700 1.00 0.19 C ATOM 90 SG CYS A 7 -1.026 -2.468 0.369 1.00 0.25 S ATOM 0 H CYS A 7 2.623 -1.973 -1.834 1.00 0.27 H new ATOM 0 HA CYS A 7 1.646 -3.400 0.530 1.00 0.20 H new ATOM 0 HB2 CYS A 7 0.771 -1.171 -0.508 1.00 0.19 H new ATOM 0 HB3 CYS A 7 0.055 -2.193 -1.738 1.00 0.19 H new ATOM 95 N PHE A 8 1.548 -5.592 -0.671 1.00 0.17 N ATOM 96 CA PHE A 8 1.353 -6.886 -1.309 1.00 0.19 C ATOM 97 C PHE A 8 -0.112 -7.314 -1.285 1.00 0.20 C ATOM 98 O PHE A 8 -0.478 -8.331 -1.867 1.00 0.32 O ATOM 99 CB PHE A 8 2.232 -7.953 -0.646 1.00 0.23 C ATOM 100 CG PHE A 8 2.029 -8.107 0.839 1.00 0.28 C ATOM 101 CD1 PHE A 8 0.945 -8.816 1.336 1.00 0.33 C ATOM 102 CD2 PHE A 8 2.930 -7.555 1.739 1.00 0.36 C ATOM 103 CE1 PHE A 8 0.762 -8.970 2.695 1.00 0.42 C ATOM 104 CE2 PHE A 8 2.752 -7.709 3.099 1.00 0.45 C ATOM 105 CZ PHE A 8 1.668 -8.418 3.577 1.00 0.47 C ATOM 0 H PHE A 8 1.971 -5.638 0.256 1.00 0.17 H new ATOM 0 HA PHE A 8 1.650 -6.783 -2.353 1.00 0.19 H new ATOM 0 HB2 PHE A 8 2.039 -8.912 -1.126 1.00 0.23 H new ATOM 0 HB3 PHE A 8 3.278 -7.709 -0.832 1.00 0.23 H new ATOM 0 HD1 PHE A 8 0.235 -9.253 0.650 1.00 0.33 H new ATOM 0 HD2 PHE A 8 3.780 -6.999 1.371 1.00 0.36 H new ATOM 0 HE1 PHE A 8 -0.089 -9.521 3.067 1.00 0.42 H new ATOM 0 HE2 PHE A 8 3.460 -7.275 3.789 1.00 0.45 H new ATOM 0 HZ PHE A 8 1.529 -8.540 4.641 1.00 0.47 H new ATOM 115 N ARG A 9 -0.951 -6.530 -0.618 1.00 0.18 N ATOM 116 CA ARG A 9 -2.369 -6.852 -0.519 1.00 0.23 C ATOM 117 C ARG A 9 -3.127 -6.407 -1.762 1.00 0.32 C ATOM 118 O ARG A 9 -3.986 -7.131 -2.257 1.00 0.83 O ATOM 119 CB ARG A 9 -2.986 -6.220 0.730 1.00 0.33 C ATOM 120 CG ARG A 9 -2.632 -6.945 2.020 1.00 0.58 C ATOM 121 CD ARG A 9 -3.336 -8.290 2.121 1.00 1.27 C ATOM 122 NE ARG A 9 -3.006 -8.992 3.363 1.00 1.70 N ATOM 123 CZ ARG A 9 -3.536 -10.162 3.721 1.00 2.64 C ATOM 124 NH1 ARG A 9 -4.430 -10.756 2.941 1.00 3.38 N ATOM 125 NH2 ARG A 9 -3.178 -10.732 4.868 1.00 3.24 N ATOM 0 H ARG A 9 -0.676 -5.672 -0.140 1.00 0.18 H new ATOM 0 HA ARG A 9 -2.453 -7.936 -0.440 1.00 0.23 H new ATOM 0 HB2 ARG A 9 -2.656 -5.184 0.803 1.00 0.33 H new ATOM 0 HB3 ARG A 9 -4.070 -6.202 0.620 1.00 0.33 H new ATOM 0 HG2 ARG A 9 -1.553 -7.094 2.069 1.00 0.58 H new ATOM 0 HG3 ARG A 9 -2.907 -6.325 2.873 1.00 0.58 H new ATOM 0 HD2 ARG A 9 -4.414 -8.140 2.066 1.00 1.27 H new ATOM 0 HD3 ARG A 9 -3.056 -8.910 1.269 1.00 1.27 H new ATOM 0 HE ARG A 9 -2.330 -8.560 3.992 1.00 1.70 H new ATOM 0 HH11 ARG A 9 -4.714 -10.318 2.065 1.00 3.38 H new ATOM 0 HH12 ARG A 9 -4.834 -11.651 3.218 1.00 3.38 H new ATOM 0 HH21 ARG A 9 -2.498 -10.274 5.474 1.00 3.24 H new ATOM 0 HH22 ARG A 9 -3.584 -11.627 5.141 1.00 3.24 H new ATOM 139 N CYS A 10 -2.810 -5.222 -2.271 1.00 0.20 N ATOM 140 CA CYS A 10 -3.494 -4.714 -3.454 1.00 0.17 C ATOM 141 C CYS A 10 -2.554 -4.683 -4.655 1.00 0.16 C ATOM 142 O CYS A 10 -2.993 -4.580 -5.802 1.00 0.23 O ATOM 143 CB CYS A 10 -4.063 -3.321 -3.190 1.00 0.21 C ATOM 144 SG CYS A 10 -2.811 -2.069 -2.840 1.00 0.16 S ATOM 0 H CYS A 10 -2.095 -4.603 -1.890 1.00 0.20 H new ATOM 0 HA CYS A 10 -4.319 -5.389 -3.682 1.00 0.17 H new ATOM 0 HB2 CYS A 10 -4.643 -3.007 -4.057 1.00 0.21 H new ATOM 0 HB3 CYS A 10 -4.753 -3.375 -2.348 1.00 0.21 H new ATOM 149 N GLY A 11 -1.258 -4.771 -4.387 1.00 0.14 N ATOM 150 CA GLY A 11 -0.280 -4.771 -5.452 1.00 0.19 C ATOM 151 C GLY A 11 0.243 -3.382 -5.772 1.00 0.19 C ATOM 152 O GLY A 11 1.048 -3.218 -6.689 1.00 0.25 O ATOM 0 H GLY A 11 -0.868 -4.843 -3.447 1.00 0.14 H new ATOM 0 HA2 GLY A 11 0.555 -5.413 -5.172 1.00 0.19 H new ATOM 0 HA3 GLY A 11 -0.726 -5.202 -6.349 1.00 0.19 H new ATOM 156 N GLY A 12 -0.210 -2.385 -5.024 1.00 0.16 N ATOM 157 CA GLY A 12 0.228 -1.025 -5.268 1.00 0.17 C ATOM 158 C GLY A 12 1.410 -0.642 -4.405 1.00 0.16 C ATOM 159 O GLY A 12 1.620 -1.219 -3.340 1.00 0.38 O ATOM 0 H GLY A 12 -0.871 -2.493 -4.255 1.00 0.16 H new ATOM 0 HA2 GLY A 12 0.496 -0.914 -6.319 1.00 0.17 H new ATOM 0 HA3 GLY A 12 -0.597 -0.339 -5.076 1.00 0.17 H new ATOM 163 N MET A 13 2.188 0.321 -4.860 1.00 0.18 N ATOM 164 CA MET A 13 3.318 0.810 -4.087 1.00 0.20 C ATOM 165 C MET A 13 3.000 2.182 -3.521 1.00 0.22 C ATOM 166 O MET A 13 2.352 2.998 -4.178 1.00 0.42 O ATOM 167 CB MET A 13 4.585 0.875 -4.943 1.00 0.32 C ATOM 168 CG MET A 13 5.116 -0.488 -5.351 1.00 1.26 C ATOM 169 SD MET A 13 6.675 -0.384 -6.249 1.00 1.77 S ATOM 170 CE MET A 13 7.017 -2.119 -6.531 1.00 2.87 C ATOM 0 H MET A 13 2.060 0.782 -5.761 1.00 0.18 H new ATOM 0 HA MET A 13 3.499 0.114 -3.268 1.00 0.20 H new ATOM 0 HB2 MET A 13 4.377 1.458 -5.840 1.00 0.32 H new ATOM 0 HB3 MET A 13 5.360 1.406 -4.390 1.00 0.32 H new ATOM 0 HG2 MET A 13 5.254 -1.101 -4.461 1.00 1.26 H new ATOM 0 HG3 MET A 13 4.376 -0.991 -5.973 1.00 1.26 H new ATOM 0 HE1 MET A 13 7.954 -2.221 -7.079 1.00 2.87 H new ATOM 0 HE2 MET A 13 7.098 -2.634 -5.574 1.00 2.87 H new ATOM 0 HE3 MET A 13 6.207 -2.560 -7.112 1.00 2.87 H new ATOM 180 N GLY A 14 3.443 2.433 -2.302 1.00 0.17 N ATOM 181 CA GLY A 14 3.167 3.702 -1.664 1.00 0.21 C ATOM 182 C GLY A 14 2.612 3.530 -0.271 1.00 0.19 C ATOM 183 O GLY A 14 2.890 4.335 0.619 1.00 0.34 O ATOM 0 H GLY A 14 3.990 1.780 -1.741 1.00 0.17 H new ATOM 0 HA2 GLY A 14 4.083 4.291 -1.618 1.00 0.21 H new ATOM 0 HA3 GLY A 14 2.456 4.265 -2.270 1.00 0.21 H new ATOM 187 N HIS A 15 1.835 2.475 -0.069 1.00 0.14 N ATOM 188 CA HIS A 15 1.255 2.220 1.237 1.00 0.16 C ATOM 189 C HIS A 15 1.524 0.798 1.689 1.00 0.20 C ATOM 190 O HIS A 15 1.962 -0.044 0.907 1.00 0.22 O ATOM 191 CB HIS A 15 -0.250 2.536 1.263 1.00 0.15 C ATOM 192 CG HIS A 15 -1.147 1.688 0.396 1.00 0.13 C ATOM 193 ND1 HIS A 15 -1.069 1.600 -0.979 1.00 0.14 N ATOM 194 CD2 HIS A 15 -2.245 0.982 0.750 1.00 0.13 C ATOM 195 CE1 HIS A 15 -2.115 0.859 -1.402 1.00 0.14 C ATOM 196 NE2 HIS A 15 -2.863 0.460 -0.386 1.00 0.14 N ATOM 0 H HIS A 15 1.595 1.790 -0.786 1.00 0.14 H new ATOM 0 HA HIS A 15 1.740 2.893 1.944 1.00 0.16 H new ATOM 0 HB2 HIS A 15 -0.596 2.450 2.293 1.00 0.15 H new ATOM 0 HB3 HIS A 15 -0.382 3.577 0.969 1.00 0.15 H new ATOM 0 HD1 HIS A 15 -0.351 2.019 -1.569 1.00 0.14 H new ATOM 0 HD2 HIS A 15 -2.592 0.843 1.763 1.00 0.13 H new ATOM 0 HE1 HIS A 15 -2.316 0.622 -2.436 1.00 0.14 H new ATOM 204 N TRP A 16 1.281 0.560 2.965 1.00 0.27 N ATOM 205 CA TRP A 16 1.550 -0.728 3.579 1.00 0.36 C ATOM 206 C TRP A 16 0.358 -1.656 3.397 1.00 0.25 C ATOM 207 O TRP A 16 -0.765 -1.194 3.180 1.00 0.21 O ATOM 208 CB TRP A 16 1.874 -0.536 5.062 1.00 0.54 C ATOM 209 CG TRP A 16 2.949 0.489 5.293 1.00 1.00 C ATOM 210 CD1 TRP A 16 2.764 1.806 5.603 1.00 1.48 C ATOM 211 CD2 TRP A 16 4.369 0.292 5.211 1.00 1.43 C ATOM 212 NE1 TRP A 16 3.974 2.438 5.725 1.00 1.93 N ATOM 213 CE2 TRP A 16 4.977 1.533 5.490 1.00 1.88 C ATOM 214 CE3 TRP A 16 5.189 -0.808 4.934 1.00 1.77 C ATOM 215 CZ2 TRP A 16 6.360 1.701 5.497 1.00 2.39 C ATOM 216 CZ3 TRP A 16 6.559 -0.637 4.942 1.00 2.34 C ATOM 217 CH2 TRP A 16 7.133 0.608 5.222 1.00 2.56 C ATOM 0 H TRP A 16 0.892 1.253 3.604 1.00 0.27 H new ATOM 0 HA TRP A 16 2.411 -1.186 3.093 1.00 0.36 H new ATOM 0 HB2 TRP A 16 0.970 -0.234 5.591 1.00 0.54 H new ATOM 0 HB3 TRP A 16 2.189 -1.489 5.487 1.00 0.54 H new ATOM 0 HD1 TRP A 16 1.803 2.281 5.733 1.00 1.48 H new ATOM 0 HE1 TRP A 16 4.107 3.423 5.954 1.00 1.93 H new ATOM 0 HE3 TRP A 16 4.757 -1.774 4.718 1.00 1.77 H new ATOM 0 HZ2 TRP A 16 6.806 2.661 5.712 1.00 2.39 H new ATOM 0 HZ3 TRP A 16 7.200 -1.480 4.728 1.00 2.34 H new ATOM 0 HH2 TRP A 16 8.208 0.707 5.221 1.00 2.56 H new ATOM 228 N ALA A 17 0.622 -2.956 3.505 1.00 0.32 N ATOM 229 CA ALA A 17 -0.344 -4.007 3.186 1.00 0.43 C ATOM 230 C ALA A 17 -1.760 -3.728 3.691 1.00 0.43 C ATOM 231 O ALA A 17 -2.714 -3.742 2.912 1.00 0.59 O ATOM 232 CB ALA A 17 0.155 -5.325 3.745 1.00 0.56 C ATOM 0 H ALA A 17 1.523 -3.315 3.820 1.00 0.32 H new ATOM 0 HA ALA A 17 -0.419 -4.045 2.099 1.00 0.43 H new ATOM 0 HB1 ALA A 17 -0.560 -6.114 3.511 1.00 0.56 H new ATOM 0 HB2 ALA A 17 1.120 -5.567 3.300 1.00 0.56 H new ATOM 0 HB3 ALA A 17 0.264 -5.243 4.826 1.00 0.56 H new ATOM 238 N SER A 18 -1.901 -3.463 4.977 1.00 0.41 N ATOM 239 CA SER A 18 -3.222 -3.346 5.580 1.00 0.54 C ATOM 240 C SER A 18 -3.669 -1.885 5.666 1.00 0.47 C ATOM 241 O SER A 18 -4.427 -1.512 6.563 1.00 0.59 O ATOM 242 CB SER A 18 -3.216 -3.989 6.975 1.00 0.72 C ATOM 243 OG SER A 18 -4.529 -4.103 7.507 1.00 1.47 O ATOM 0 H SER A 18 -1.124 -3.325 5.623 1.00 0.41 H new ATOM 0 HA SER A 18 -3.935 -3.872 4.945 1.00 0.54 H new ATOM 0 HB2 SER A 18 -2.759 -4.977 6.918 1.00 0.72 H new ATOM 0 HB3 SER A 18 -2.601 -3.392 7.648 1.00 0.72 H new ATOM 0 HG SER A 18 -5.010 -3.259 7.376 1.00 1.47 H new ATOM 249 N GLN A 19 -3.207 -1.055 4.736 1.00 0.35 N ATOM 250 CA GLN A 19 -3.581 0.351 4.737 1.00 0.32 C ATOM 251 C GLN A 19 -4.139 0.776 3.386 1.00 0.25 C ATOM 252 O GLN A 19 -4.015 1.941 3.002 1.00 0.29 O ATOM 253 CB GLN A 19 -2.382 1.225 5.093 1.00 0.38 C ATOM 254 CG GLN A 19 -1.824 0.969 6.483 1.00 0.53 C ATOM 255 CD GLN A 19 -0.668 1.889 6.830 1.00 1.46 C ATOM 256 OE1 GLN A 19 0.224 1.521 7.589 1.00 2.15 O ATOM 257 NE2 GLN A 19 -0.679 3.095 6.280 1.00 2.28 N ATOM 0 H GLN A 19 -2.580 -1.330 3.980 1.00 0.35 H new ATOM 0 HA GLN A 19 -4.358 0.482 5.490 1.00 0.32 H new ATOM 0 HB2 GLN A 19 -1.593 1.059 4.359 1.00 0.38 H new ATOM 0 HB3 GLN A 19 -2.673 2.273 5.016 1.00 0.38 H new ATOM 0 HG2 GLN A 19 -2.618 1.098 7.218 1.00 0.53 H new ATOM 0 HG3 GLN A 19 -1.491 -0.067 6.551 1.00 0.53 H new ATOM 0 HE21 GLN A 19 -1.438 3.363 5.654 1.00 2.28 H new ATOM 0 HE22 GLN A 19 0.072 3.755 6.483 1.00 2.28 H new ATOM 266 N CYS A 20 -4.748 -0.165 2.668 1.00 0.28 N ATOM 267 CA CYS A 20 -5.337 0.125 1.367 1.00 0.34 C ATOM 268 C CYS A 20 -6.414 1.198 1.499 1.00 0.49 C ATOM 269 O CYS A 20 -7.199 1.179 2.450 1.00 0.56 O ATOM 270 CB CYS A 20 -5.942 -1.147 0.767 1.00 0.49 C ATOM 271 SG CYS A 20 -4.740 -2.442 0.375 1.00 0.34 S ATOM 0 H CYS A 20 -4.845 -1.135 2.967 1.00 0.28 H new ATOM 0 HA CYS A 20 -4.553 0.493 0.706 1.00 0.34 H new ATOM 0 HB2 CYS A 20 -6.675 -1.550 1.466 1.00 0.49 H new ATOM 0 HB3 CYS A 20 -6.481 -0.883 -0.143 1.00 0.49 H new ATOM 276 N PRO A 21 -6.454 2.159 0.561 1.00 0.63 N ATOM 277 CA PRO A 21 -7.421 3.254 0.607 1.00 0.85 C ATOM 278 C PRO A 21 -8.857 2.742 0.548 1.00 1.02 C ATOM 279 O PRO A 21 -9.245 2.047 -0.394 1.00 1.04 O ATOM 280 CB PRO A 21 -7.089 4.099 -0.630 1.00 1.00 C ATOM 281 CG PRO A 21 -6.283 3.212 -1.516 1.00 1.08 C ATOM 282 CD PRO A 21 -5.566 2.251 -0.613 1.00 0.68 C ATOM 0 HA PRO A 21 -7.354 3.820 1.536 1.00 0.85 H new ATOM 0 HB2 PRO A 21 -7.997 4.434 -1.132 1.00 1.00 H new ATOM 0 HB3 PRO A 21 -6.529 4.993 -0.355 1.00 1.00 H new ATOM 0 HG2 PRO A 21 -6.923 2.680 -2.220 1.00 1.08 H new ATOM 0 HG3 PRO A 21 -5.574 3.793 -2.106 1.00 1.08 H new ATOM 0 HD2 PRO A 21 -5.427 1.280 -1.089 1.00 0.68 H new ATOM 0 HD3 PRO A 21 -4.576 2.618 -0.341 1.00 0.68 H new ATOM 290 N GLY A 22 -9.634 3.076 1.569 1.00 1.27 N ATOM 291 CA GLY A 22 -11.009 2.622 1.634 1.00 1.55 C ATOM 292 C GLY A 22 -11.989 3.718 1.286 1.00 2.15 C ATOM 293 O GLY A 22 -13.116 3.446 0.872 1.00 2.56 O ATOM 0 H GLY A 22 -9.336 3.654 2.355 1.00 1.27 H new ATOM 0 HA2 GLY A 22 -11.146 1.784 0.950 1.00 1.55 H new ATOM 0 HA3 GLY A 22 -11.221 2.253 2.637 1.00 1.55 H new ATOM 297 N SER A 23 -11.559 4.961 1.442 1.00 2.74 N ATOM 298 CA SER A 23 -12.398 6.106 1.134 1.00 3.86 C ATOM 299 C SER A 23 -12.310 6.440 -0.353 1.00 4.38 C ATOM 300 O SER A 23 -12.016 7.573 -0.738 1.00 5.19 O ATOM 301 CB SER A 23 -11.969 7.307 1.978 1.00 4.76 C ATOM 302 OG SER A 23 -11.830 6.942 3.343 1.00 5.11 O ATOM 0 H SER A 23 -10.628 5.202 1.782 1.00 2.74 H new ATOM 0 HA SER A 23 -13.433 5.862 1.372 1.00 3.86 H new ATOM 0 HB2 SER A 23 -11.024 7.700 1.604 1.00 4.76 H new ATOM 0 HB3 SER A 23 -12.706 8.105 1.884 1.00 4.76 H new ATOM 0 HG SER A 23 -11.553 7.724 3.864 1.00 5.11 H new ATOM 308 N VAL A 24 -12.554 5.436 -1.182 1.00 4.33 N ATOM 309 CA VAL A 24 -12.482 5.592 -2.622 1.00 5.25 C ATOM 310 C VAL A 24 -13.807 5.213 -3.271 1.00 5.66 C ATOM 311 O VAL A 24 -14.452 4.244 -2.865 1.00 5.72 O ATOM 312 CB VAL A 24 -11.343 4.741 -3.230 1.00 5.91 C ATOM 313 CG1 VAL A 24 -9.989 5.317 -2.855 1.00 6.29 C ATOM 314 CG2 VAL A 24 -11.442 3.289 -2.778 1.00 6.29 C ATOM 0 H VAL A 24 -12.806 4.496 -0.875 1.00 4.33 H new ATOM 0 HA VAL A 24 -12.270 6.642 -2.823 1.00 5.25 H new ATOM 0 HB VAL A 24 -11.447 4.768 -4.315 1.00 5.91 H new ATOM 0 HG11 VAL A 24 -9.200 4.705 -3.292 1.00 6.29 H new ATOM 0 HG12 VAL A 24 -9.910 6.336 -3.234 1.00 6.29 H new ATOM 0 HG13 VAL A 24 -9.884 5.324 -1.770 1.00 6.29 H new ATOM 0 HG21 VAL A 24 -10.629 2.714 -3.221 1.00 6.29 H new ATOM 0 HG22 VAL A 24 -11.371 3.241 -1.691 1.00 6.29 H new ATOM 0 HG23 VAL A 24 -12.397 2.873 -3.098 1.00 6.29 H new ATOM 324 N PRO A 25 -14.243 5.994 -4.264 1.00 6.30 N ATOM 325 CA PRO A 25 -15.475 5.721 -4.998 1.00 7.07 C ATOM 326 C PRO A 25 -15.297 4.603 -6.026 1.00 7.89 C ATOM 327 O PRO A 25 -15.494 3.423 -5.665 1.00 8.27 O ATOM 328 CB PRO A 25 -15.767 7.054 -5.682 1.00 7.72 C ATOM 329 CG PRO A 25 -14.430 7.677 -5.886 1.00 7.51 C ATOM 330 CD PRO A 25 -13.574 7.221 -4.736 1.00 6.68 C ATOM 331 OXT PRO A 25 -14.938 4.901 -7.186 1.00 8.39 O ATOM 0 HA PRO A 25 -16.281 5.376 -4.351 1.00 7.07 H new ATOM 0 HB2 PRO A 25 -16.284 6.907 -6.630 1.00 7.72 H new ATOM 0 HB3 PRO A 25 -16.407 7.684 -5.064 1.00 7.72 H new ATOM 0 HG2 PRO A 25 -13.998 7.369 -6.838 1.00 7.51 H new ATOM 0 HG3 PRO A 25 -14.506 8.764 -5.907 1.00 7.51 H new ATOM 0 HD2 PRO A 25 -12.551 7.022 -5.054 1.00 6.68 H new ATOM 0 HD3 PRO A 25 -13.523 7.976 -3.951 1.00 6.68 H new TER 339 PRO A 25 HETATM 340 ZN ZN A 101 -2.868 -1.531 -0.609 1.00 0.19 ZN