USER MOD reduce.3.24.130724 H: found=0, std=0, add=247, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 248 hydrogens (2 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 23 SER OG : rot 80:sc= 0.0196 USER MOD Set 1.2: A 26 HIS : no HD1:sc= 0.333 K(o=0.71,f=-0.12) USER MOD Set 1.3: A 30 LYS NZ :NH3+ -132:sc= 0.353 (180deg=0) USER MOD Single : A 1 GLU N :NH3+ 142:sc= 0.0271 (180deg=-0.0121) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ -128:sc= 0 (180deg=-0.0314) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ -169:sc= 0.388 (180deg=0.324) USER MOD Single : A 14 ASN : amide:sc= 0.0649 K(o=0.065,f=-3.4!) USER MOD Single : A 18 SER OG : rot 39:sc= 0.175 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= -0.174 K(o=-0.17,f=-1.3) USER MOD Single : A 25 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0398) USER MOD Single : A 27 LYS NZ :NH3+ 148:sc= 0 (180deg=-0.151) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 24.243 4.303 0.710 1.00 0.00 N ATOM 2 CA GLU A 1 24.166 3.498 -0.524 1.00 0.00 C ATOM 3 C GLU A 1 22.718 3.247 -0.948 1.00 0.00 C ATOM 4 O GLU A 1 21.814 3.203 -0.111 1.00 0.00 O ATOM 5 CB GLU A 1 24.978 2.194 -0.401 1.00 0.00 C ATOM 6 CG GLU A 1 24.516 1.194 0.678 1.00 0.00 C ATOM 7 CD GLU A 1 23.286 0.368 0.284 1.00 0.00 C ATOM 8 OE1 GLU A 1 22.256 0.502 0.980 1.00 0.00 O ATOM 9 OE2 GLU A 1 23.402 -0.407 -0.691 1.00 0.00 O ATOM 0 H1 GLU A 1 25.023 3.955 1.303 1.00 0.00 H new ATOM 0 H2 GLU A 1 24.412 5.299 0.465 1.00 0.00 H new ATOM 0 H3 GLU A 1 23.348 4.222 1.233 1.00 0.00 H new ATOM 0 HA GLU A 1 24.626 4.079 -1.323 1.00 0.00 H new ATOM 0 HB2 GLU A 1 24.958 1.688 -1.366 1.00 0.00 H new ATOM 0 HB3 GLU A 1 26.017 2.457 -0.200 1.00 0.00 H new ATOM 0 HG2 GLU A 1 25.338 0.515 0.904 1.00 0.00 H new ATOM 0 HG3 GLU A 1 24.294 1.742 1.594 1.00 0.00 H new ATOM 18 N CYS A 2 22.520 3.071 -2.263 1.00 0.00 N ATOM 19 CA CYS A 2 21.264 2.613 -2.837 1.00 0.00 C ATOM 20 C CYS A 2 21.293 1.092 -3.000 1.00 0.00 C ATOM 21 O CYS A 2 22.326 0.512 -3.340 1.00 0.00 O ATOM 22 CB CYS A 2 20.977 3.342 -4.156 1.00 0.00 C ATOM 23 SG CYS A 2 22.014 2.920 -5.581 1.00 0.00 S ATOM 0 H CYS A 2 23.243 3.248 -2.960 1.00 0.00 H new ATOM 0 HA CYS A 2 20.443 2.854 -2.162 1.00 0.00 H new ATOM 0 HB2 CYS A 2 19.938 3.153 -4.427 1.00 0.00 H new ATOM 0 HB3 CYS A 2 21.070 4.413 -3.977 1.00 0.00 H new ATOM 28 N LYS A 3 20.146 0.455 -2.740 1.00 0.00 N ATOM 29 CA LYS A 3 19.985 -0.991 -2.811 1.00 0.00 C ATOM 30 C LYS A 3 19.805 -1.421 -4.269 1.00 0.00 C ATOM 31 O LYS A 3 18.845 -1.024 -4.930 1.00 0.00 O ATOM 32 CB LYS A 3 18.794 -1.423 -1.940 1.00 0.00 C ATOM 33 CG LYS A 3 19.082 -1.353 -0.430 1.00 0.00 C ATOM 34 CD LYS A 3 20.088 -2.401 0.061 1.00 0.00 C ATOM 35 CE LYS A 3 20.273 -2.264 1.573 1.00 0.00 C ATOM 36 NZ LYS A 3 21.292 -3.199 2.075 1.00 0.00 N ATOM 0 H LYS A 3 19.292 0.943 -2.470 1.00 0.00 H new ATOM 0 HA LYS A 3 20.878 -1.483 -2.426 1.00 0.00 H new ATOM 0 HB2 LYS A 3 17.938 -0.789 -2.169 1.00 0.00 H new ATOM 0 HB3 LYS A 3 18.514 -2.443 -2.202 1.00 0.00 H new ATOM 0 HG2 LYS A 3 19.460 -0.360 -0.188 1.00 0.00 H new ATOM 0 HG3 LYS A 3 18.146 -1.479 0.114 1.00 0.00 H new ATOM 0 HD2 LYS A 3 19.734 -3.403 -0.183 1.00 0.00 H new ATOM 0 HD3 LYS A 3 21.044 -2.268 -0.446 1.00 0.00 H new ATOM 0 HE2 LYS A 3 20.564 -1.242 1.814 1.00 0.00 H new ATOM 0 HE3 LYS A 3 19.324 -2.452 2.076 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 21.394 -3.082 3.103 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 21.001 -4.175 1.865 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 22.202 -3.002 1.612 1.00 0.00 H new ATOM 50 N GLY A 4 20.742 -2.243 -4.760 1.00 0.00 N ATOM 51 CA GLY A 4 20.734 -2.788 -6.107 1.00 0.00 C ATOM 52 C GLY A 4 19.658 -3.860 -6.290 1.00 0.00 C ATOM 53 O GLY A 4 18.934 -4.209 -5.357 1.00 0.00 O ATOM 0 H GLY A 4 21.544 -2.550 -4.210 1.00 0.00 H new ATOM 0 HA2 GLY A 4 20.567 -1.982 -6.822 1.00 0.00 H new ATOM 0 HA3 GLY A 4 21.712 -3.215 -6.330 1.00 0.00 H new ATOM 57 N PHE A 5 19.562 -4.368 -7.524 1.00 0.00 N ATOM 58 CA PHE A 5 18.584 -5.327 -7.975 1.00 0.00 C ATOM 59 C PHE A 5 18.671 -6.633 -7.178 1.00 0.00 C ATOM 60 O PHE A 5 19.710 -7.293 -7.161 1.00 0.00 O ATOM 61 CB PHE A 5 18.854 -5.542 -9.466 1.00 0.00 C ATOM 62 CG PHE A 5 17.925 -6.533 -10.116 1.00 0.00 C ATOM 63 CD1 PHE A 5 16.536 -6.343 -10.024 1.00 0.00 C ATOM 64 CD2 PHE A 5 18.450 -7.662 -10.771 1.00 0.00 C ATOM 65 CE1 PHE A 5 15.664 -7.282 -10.588 1.00 0.00 C ATOM 66 CE2 PHE A 5 17.578 -8.600 -11.339 1.00 0.00 C ATOM 67 CZ PHE A 5 16.192 -8.403 -11.243 1.00 0.00 C ATOM 0 H PHE A 5 20.208 -4.097 -8.266 1.00 0.00 H new ATOM 0 HA PHE A 5 17.569 -4.962 -7.818 1.00 0.00 H new ATOM 0 HB2 PHE A 5 18.769 -4.586 -9.982 1.00 0.00 H new ATOM 0 HB3 PHE A 5 19.881 -5.883 -9.594 1.00 0.00 H new ATOM 0 HD1 PHE A 5 16.141 -5.474 -9.519 1.00 0.00 H new ATOM 0 HD2 PHE A 5 19.519 -7.805 -10.836 1.00 0.00 H new ATOM 0 HE1 PHE A 5 14.595 -7.144 -10.519 1.00 0.00 H new ATOM 0 HE2 PHE A 5 17.970 -9.469 -11.847 1.00 0.00 H new ATOM 0 HZ PHE A 5 15.521 -9.127 -11.681 1.00 0.00 H new ATOM 77 N GLY A 6 17.560 -6.980 -6.516 1.00 0.00 N ATOM 78 CA GLY A 6 17.418 -8.176 -5.705 1.00 0.00 C ATOM 79 C GLY A 6 18.033 -8.018 -4.313 1.00 0.00 C ATOM 80 O GLY A 6 18.573 -8.992 -3.788 1.00 0.00 O ATOM 0 H GLY A 6 16.713 -6.412 -6.537 1.00 0.00 H new ATOM 0 HA2 GLY A 6 16.360 -8.420 -5.606 1.00 0.00 H new ATOM 0 HA3 GLY A 6 17.892 -9.015 -6.215 1.00 0.00 H new ATOM 84 N LYS A 7 17.923 -6.820 -3.714 1.00 0.00 N ATOM 85 CA LYS A 7 18.334 -6.541 -2.342 1.00 0.00 C ATOM 86 C LYS A 7 17.165 -5.956 -1.550 1.00 0.00 C ATOM 87 O LYS A 7 16.424 -5.110 -2.051 1.00 0.00 O ATOM 88 CB LYS A 7 19.537 -5.595 -2.296 1.00 0.00 C ATOM 89 CG LYS A 7 20.772 -6.153 -3.015 1.00 0.00 C ATOM 90 CD LYS A 7 22.002 -5.308 -2.662 1.00 0.00 C ATOM 91 CE LYS A 7 23.246 -5.784 -3.420 1.00 0.00 C ATOM 92 NZ LYS A 7 23.174 -5.456 -4.854 1.00 0.00 N ATOM 0 H LYS A 7 17.536 -6.004 -4.188 1.00 0.00 H new ATOM 0 HA LYS A 7 18.638 -7.483 -1.886 1.00 0.00 H new ATOM 0 HB2 LYS A 7 19.260 -4.643 -2.749 1.00 0.00 H new ATOM 0 HB3 LYS A 7 19.791 -5.391 -1.256 1.00 0.00 H new ATOM 0 HG2 LYS A 7 20.936 -7.191 -2.724 1.00 0.00 H new ATOM 0 HG3 LYS A 7 20.611 -6.146 -4.093 1.00 0.00 H new ATOM 0 HD2 LYS A 7 21.807 -4.262 -2.900 1.00 0.00 H new ATOM 0 HD3 LYS A 7 22.186 -5.361 -1.589 1.00 0.00 H new ATOM 0 HE2 LYS A 7 24.134 -5.324 -2.986 1.00 0.00 H new ATOM 0 HE3 LYS A 7 23.355 -6.862 -3.299 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 23.353 -6.313 -5.416 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 22.228 -5.087 -5.079 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 23.890 -4.737 -5.082 1.00 0.00 H new ATOM 106 N SER A 8 17.023 -6.429 -0.305 1.00 0.00 N ATOM 107 CA SER A 8 15.912 -6.112 0.584 1.00 0.00 C ATOM 108 C SER A 8 15.905 -4.623 0.942 1.00 0.00 C ATOM 109 O SER A 8 16.906 -4.089 1.422 1.00 0.00 O ATOM 110 CB SER A 8 15.995 -6.989 1.838 1.00 0.00 C ATOM 111 OG SER A 8 14.863 -6.782 2.657 1.00 0.00 O ATOM 0 H SER A 8 17.702 -7.062 0.118 1.00 0.00 H new ATOM 0 HA SER A 8 14.973 -6.323 0.072 1.00 0.00 H new ATOM 0 HB2 SER A 8 16.058 -8.039 1.552 1.00 0.00 H new ATOM 0 HB3 SER A 8 16.903 -6.755 2.394 1.00 0.00 H new ATOM 0 HG SER A 8 14.927 -7.349 3.454 1.00 0.00 H new ATOM 117 N CYS A 9 14.765 -3.969 0.679 1.00 0.00 N ATOM 118 CA CYS A 9 14.585 -2.534 0.865 1.00 0.00 C ATOM 119 C CYS A 9 14.112 -2.171 2.276 1.00 0.00 C ATOM 120 O CYS A 9 13.607 -3.004 3.031 1.00 0.00 O ATOM 121 CB CYS A 9 13.573 -2.006 -0.157 1.00 0.00 C ATOM 122 SG CYS A 9 11.845 -2.452 0.183 1.00 0.00 S ATOM 0 H CYS A 9 13.931 -4.437 0.325 1.00 0.00 H new ATOM 0 HA CYS A 9 15.560 -2.070 0.719 1.00 0.00 H new ATOM 0 HB2 CYS A 9 13.652 -0.920 -0.198 1.00 0.00 H new ATOM 0 HB3 CYS A 9 13.844 -2.383 -1.143 1.00 0.00 H new ATOM 127 N VAL A 10 14.215 -0.870 2.558 1.00 0.00 N ATOM 128 CA VAL A 10 13.428 -0.158 3.558 1.00 0.00 C ATOM 129 C VAL A 10 12.009 0.028 2.987 1.00 0.00 C ATOM 130 O VAL A 10 11.894 0.422 1.824 1.00 0.00 O ATOM 131 CB VAL A 10 14.086 1.213 3.835 1.00 0.00 C ATOM 132 CG1 VAL A 10 13.176 2.181 4.610 1.00 0.00 C ATOM 133 CG2 VAL A 10 15.394 1.035 4.623 1.00 0.00 C ATOM 0 H VAL A 10 14.877 -0.263 2.074 1.00 0.00 H new ATOM 0 HA VAL A 10 13.380 -0.713 4.495 1.00 0.00 H new ATOM 0 HB VAL A 10 14.281 1.650 2.856 1.00 0.00 H new ATOM 0 HG11 VAL A 10 13.700 3.123 4.770 1.00 0.00 H new ATOM 0 HG12 VAL A 10 12.267 2.364 4.037 1.00 0.00 H new ATOM 0 HG13 VAL A 10 12.915 1.743 5.573 1.00 0.00 H new ATOM 0 HG21 VAL A 10 15.843 2.011 4.809 1.00 0.00 H new ATOM 0 HG22 VAL A 10 15.182 0.546 5.574 1.00 0.00 H new ATOM 0 HG23 VAL A 10 16.086 0.421 4.046 1.00 0.00 H new ATOM 143 N PRO A 11 10.937 -0.203 3.774 1.00 0.00 N ATOM 144 CA PRO A 11 9.567 0.079 3.364 1.00 0.00 C ATOM 145 C PRO A 11 9.354 1.596 3.249 1.00 0.00 C ATOM 146 O PRO A 11 9.200 2.306 4.243 1.00 0.00 O ATOM 147 CB PRO A 11 8.670 -0.587 4.411 1.00 0.00 C ATOM 148 CG PRO A 11 9.534 -0.598 5.671 1.00 0.00 C ATOM 149 CD PRO A 11 10.959 -0.730 5.132 1.00 0.00 C ATOM 0 HA PRO A 11 9.328 -0.319 2.378 1.00 0.00 H new ATOM 0 HB2 PRO A 11 7.747 -0.027 4.563 1.00 0.00 H new ATOM 0 HB3 PRO A 11 8.385 -1.596 4.112 1.00 0.00 H new ATOM 0 HG2 PRO A 11 9.408 0.316 6.251 1.00 0.00 H new ATOM 0 HG3 PRO A 11 9.275 -1.429 6.327 1.00 0.00 H new ATOM 0 HD2 PRO A 11 11.662 -0.174 5.753 1.00 0.00 H new ATOM 0 HD3 PRO A 11 11.282 -1.771 5.139 1.00 0.00 H new ATOM 157 N GLY A 12 9.393 2.070 2.000 1.00 0.00 N ATOM 158 CA GLY A 12 9.440 3.463 1.598 1.00 0.00 C ATOM 159 C GLY A 12 9.892 3.544 0.136 1.00 0.00 C ATOM 160 O GLY A 12 9.554 4.506 -0.553 1.00 0.00 O ATOM 0 H GLY A 12 9.392 1.442 1.196 1.00 0.00 H new ATOM 0 HA2 GLY A 12 8.458 3.922 1.715 1.00 0.00 H new ATOM 0 HA3 GLY A 12 10.129 4.016 2.236 1.00 0.00 H new ATOM 164 N LYS A 13 10.654 2.527 -0.318 1.00 0.00 N ATOM 165 CA LYS A 13 11.274 2.383 -1.631 1.00 0.00 C ATOM 166 C LYS A 13 12.363 3.441 -1.860 1.00 0.00 C ATOM 167 O LYS A 13 12.869 3.583 -2.974 1.00 0.00 O ATOM 168 CB LYS A 13 10.233 2.336 -2.774 1.00 0.00 C ATOM 169 CG LYS A 13 8.913 1.622 -2.429 1.00 0.00 C ATOM 170 CD LYS A 13 8.046 1.398 -3.675 1.00 0.00 C ATOM 171 CE LYS A 13 6.610 1.005 -3.311 1.00 0.00 C ATOM 172 NZ LYS A 13 6.540 -0.270 -2.577 1.00 0.00 N ATOM 0 H LYS A 13 10.862 1.727 0.280 1.00 0.00 H new ATOM 0 HA LYS A 13 11.772 1.413 -1.646 1.00 0.00 H new ATOM 0 HB2 LYS A 13 10.006 3.357 -3.079 1.00 0.00 H new ATOM 0 HB3 LYS A 13 10.683 1.839 -3.633 1.00 0.00 H new ATOM 0 HG2 LYS A 13 9.130 0.663 -1.960 1.00 0.00 H new ATOM 0 HG3 LYS A 13 8.358 2.214 -1.701 1.00 0.00 H new ATOM 0 HD2 LYS A 13 8.032 2.308 -4.275 1.00 0.00 H new ATOM 0 HD3 LYS A 13 8.491 0.616 -4.291 1.00 0.00 H new ATOM 0 HE2 LYS A 13 6.164 1.794 -2.705 1.00 0.00 H new ATOM 0 HE3 LYS A 13 6.016 0.929 -4.222 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 5.550 -0.583 -2.518 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 7.101 -0.989 -3.076 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 6.919 -0.139 -1.617 1.00 0.00 H new ATOM 186 N ASN A 14 12.721 4.160 -0.786 1.00 0.00 N ATOM 187 CA ASN A 14 13.697 5.231 -0.762 1.00 0.00 C ATOM 188 C ASN A 14 15.108 4.720 -1.076 1.00 0.00 C ATOM 189 O ASN A 14 15.896 5.442 -1.687 1.00 0.00 O ATOM 190 CB ASN A 14 13.650 5.963 0.591 1.00 0.00 C ATOM 191 CG ASN A 14 13.920 5.048 1.790 1.00 0.00 C ATOM 192 OD1 ASN A 14 13.026 4.330 2.236 1.00 0.00 O ATOM 193 ND2 ASN A 14 15.146 5.076 2.322 1.00 0.00 N ATOM 0 H ASN A 14 12.309 3.992 0.132 1.00 0.00 H new ATOM 0 HA ASN A 14 13.439 5.943 -1.546 1.00 0.00 H new ATOM 0 HB2 ASN A 14 14.385 6.768 0.585 1.00 0.00 H new ATOM 0 HB3 ASN A 14 12.671 6.426 0.711 1.00 0.00 H new ATOM 0 HD21 ASN A 14 15.367 4.488 3.126 1.00 0.00 H new ATOM 0 HD22 ASN A 14 15.861 5.685 1.924 1.00 0.00 H new ATOM 200 N GLU A 15 15.413 3.486 -0.646 1.00 0.00 N ATOM 201 CA GLU A 15 16.708 2.847 -0.830 1.00 0.00 C ATOM 202 C GLU A 15 17.003 2.563 -2.302 1.00 0.00 C ATOM 203 O GLU A 15 18.074 2.946 -2.763 1.00 0.00 O ATOM 204 CB GLU A 15 16.780 1.545 -0.021 1.00 0.00 C ATOM 205 CG GLU A 15 17.011 1.776 1.476 1.00 0.00 C ATOM 206 CD GLU A 15 18.378 2.396 1.771 1.00 0.00 C ATOM 207 OE1 GLU A 15 18.403 3.610 2.070 1.00 0.00 O ATOM 208 OE2 GLU A 15 19.376 1.646 1.694 1.00 0.00 O ATOM 0 H GLU A 15 14.744 2.898 -0.150 1.00 0.00 H new ATOM 0 HA GLU A 15 17.466 3.542 -0.468 1.00 0.00 H new ATOM 0 HB2 GLU A 15 15.853 0.989 -0.157 1.00 0.00 H new ATOM 0 HB3 GLU A 15 17.585 0.924 -0.415 1.00 0.00 H new ATOM 0 HG2 GLU A 15 16.229 2.428 1.864 1.00 0.00 H new ATOM 0 HG3 GLU A 15 16.925 0.826 2.004 1.00 0.00 H new ATOM 215 N CYS A 16 16.096 1.873 -3.012 1.00 0.00 N ATOM 216 CA CYS A 16 16.357 1.276 -4.318 1.00 0.00 C ATOM 217 C CYS A 16 16.916 2.285 -5.331 1.00 0.00 C ATOM 218 O CYS A 16 16.416 3.407 -5.429 1.00 0.00 O ATOM 219 CB CYS A 16 15.081 0.616 -4.848 1.00 0.00 C ATOM 220 SG CYS A 16 14.360 -0.675 -3.800 1.00 0.00 S ATOM 0 H CYS A 16 15.144 1.715 -2.682 1.00 0.00 H new ATOM 0 HA CYS A 16 17.130 0.519 -4.185 1.00 0.00 H new ATOM 0 HB2 CYS A 16 14.331 1.392 -5.002 1.00 0.00 H new ATOM 0 HB3 CYS A 16 15.298 0.184 -5.825 1.00 0.00 H new ATOM 225 N CYS A 17 17.968 1.873 -6.060 1.00 0.00 N ATOM 226 CA CYS A 17 18.712 2.696 -7.019 1.00 0.00 C ATOM 227 C CYS A 17 17.842 3.178 -8.192 1.00 0.00 C ATOM 228 O CYS A 17 16.689 2.771 -8.345 1.00 0.00 O ATOM 229 CB CYS A 17 19.919 1.913 -7.566 1.00 0.00 C ATOM 230 SG CYS A 17 21.114 1.264 -6.367 1.00 0.00 S ATOM 0 H CYS A 17 18.333 0.923 -5.992 1.00 0.00 H new ATOM 0 HA CYS A 17 19.049 3.579 -6.477 1.00 0.00 H new ATOM 0 HB2 CYS A 17 19.539 1.074 -8.149 1.00 0.00 H new ATOM 0 HB3 CYS A 17 20.456 2.563 -8.257 1.00 0.00 H new ATOM 235 N SER A 18 18.422 4.050 -9.030 1.00 0.00 N ATOM 236 CA SER A 18 17.804 4.569 -10.244 1.00 0.00 C ATOM 237 C SER A 18 17.534 3.440 -11.250 1.00 0.00 C ATOM 238 O SER A 18 18.460 2.831 -11.788 1.00 0.00 O ATOM 239 CB SER A 18 18.669 5.691 -10.840 1.00 0.00 C ATOM 240 OG SER A 18 19.991 5.271 -11.119 1.00 0.00 O ATOM 0 H SER A 18 19.359 4.419 -8.871 1.00 0.00 H new ATOM 0 HA SER A 18 16.835 5.000 -9.993 1.00 0.00 H new ATOM 0 HB2 SER A 18 18.206 6.053 -11.758 1.00 0.00 H new ATOM 0 HB3 SER A 18 18.698 6.530 -10.145 1.00 0.00 H new ATOM 0 HG SER A 18 19.976 4.359 -11.476 1.00 0.00 H new ATOM 246 N GLY A 19 16.241 3.166 -11.470 1.00 0.00 N ATOM 247 CA GLY A 19 15.725 2.130 -12.358 1.00 0.00 C ATOM 248 C GLY A 19 15.191 0.915 -11.593 1.00 0.00 C ATOM 249 O GLY A 19 15.084 -0.160 -12.180 1.00 0.00 O ATOM 0 H GLY A 19 15.496 3.689 -11.009 1.00 0.00 H new ATOM 0 HA2 GLY A 19 14.928 2.547 -12.973 1.00 0.00 H new ATOM 0 HA3 GLY A 19 16.516 1.810 -13.036 1.00 0.00 H new ATOM 253 N LEU A 20 14.857 1.093 -10.304 1.00 0.00 N ATOM 254 CA LEU A 20 14.351 0.069 -9.397 1.00 0.00 C ATOM 255 C LEU A 20 13.235 0.651 -8.525 1.00 0.00 C ATOM 256 O LEU A 20 13.177 1.857 -8.273 1.00 0.00 O ATOM 257 CB LEU A 20 15.471 -0.453 -8.478 1.00 0.00 C ATOM 258 CG LEU A 20 16.659 -1.139 -9.174 1.00 0.00 C ATOM 259 CD1 LEU A 20 17.800 -1.343 -8.172 1.00 0.00 C ATOM 260 CD2 LEU A 20 16.270 -2.499 -9.760 1.00 0.00 C ATOM 0 H LEU A 20 14.940 2.003 -9.851 1.00 0.00 H new ATOM 0 HA LEU A 20 13.968 -0.754 -10.000 1.00 0.00 H new ATOM 0 HB2 LEU A 20 15.853 0.385 -7.895 1.00 0.00 H new ATOM 0 HB3 LEU A 20 15.033 -1.159 -7.772 1.00 0.00 H new ATOM 0 HG LEU A 20 16.977 -0.490 -9.990 1.00 0.00 H new ATOM 0 HD11 LEU A 20 18.639 -1.829 -8.670 1.00 0.00 H new ATOM 0 HD12 LEU A 20 18.120 -0.376 -7.783 1.00 0.00 H new ATOM 0 HD13 LEU A 20 17.454 -1.969 -7.349 1.00 0.00 H new ATOM 0 HD21 LEU A 20 17.138 -2.949 -10.242 1.00 0.00 H new ATOM 0 HD22 LEU A 20 15.919 -3.152 -8.961 1.00 0.00 H new ATOM 0 HD23 LEU A 20 15.476 -2.365 -10.494 1.00 0.00 H new ATOM 272 N THR A 21 12.371 -0.247 -8.040 1.00 0.00 N ATOM 273 CA THR A 21 11.302 0.032 -7.088 1.00 0.00 C ATOM 274 C THR A 21 11.056 -1.228 -6.254 1.00 0.00 C ATOM 275 O THR A 21 11.062 -2.337 -6.793 1.00 0.00 O ATOM 276 CB THR A 21 10.034 0.509 -7.829 1.00 0.00 C ATOM 277 OG1 THR A 21 9.159 1.119 -6.906 1.00 0.00 O ATOM 278 CG2 THR A 21 9.271 -0.601 -8.569 1.00 0.00 C ATOM 0 H THR A 21 12.403 -1.229 -8.315 1.00 0.00 H new ATOM 0 HA THR A 21 11.587 0.840 -6.414 1.00 0.00 H new ATOM 0 HB THR A 21 10.379 1.208 -8.591 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.353 1.425 -7.372 1.00 0.00 H new ATOM 0 HG21 THR A 21 8.396 -0.176 -9.060 1.00 0.00 H new ATOM 0 HG22 THR A 21 9.922 -1.054 -9.316 1.00 0.00 H new ATOM 0 HG23 THR A 21 8.953 -1.362 -7.856 1.00 0.00 H new ATOM 286 N CYS A 22 10.852 -1.065 -4.940 1.00 0.00 N ATOM 287 CA CYS A 22 10.673 -2.204 -4.055 1.00 0.00 C ATOM 288 C CYS A 22 9.306 -2.864 -4.262 1.00 0.00 C ATOM 289 O CYS A 22 8.276 -2.192 -4.262 1.00 0.00 O ATOM 290 CB CYS A 22 10.880 -1.803 -2.598 1.00 0.00 C ATOM 291 SG CYS A 22 11.192 -3.245 -1.559 1.00 0.00 S ATOM 0 H CYS A 22 10.808 -0.157 -4.477 1.00 0.00 H new ATOM 0 HA CYS A 22 11.433 -2.943 -4.308 1.00 0.00 H new ATOM 0 HB2 CYS A 22 11.719 -1.111 -2.525 1.00 0.00 H new ATOM 0 HB3 CYS A 22 9.998 -1.275 -2.235 1.00 0.00 H new ATOM 296 N SER A 23 9.324 -4.193 -4.428 1.00 0.00 N ATOM 297 CA SER A 23 8.156 -5.055 -4.525 1.00 0.00 C ATOM 298 C SER A 23 7.291 -4.970 -3.263 1.00 0.00 C ATOM 299 O SER A 23 7.811 -4.906 -2.149 1.00 0.00 O ATOM 300 CB SER A 23 8.644 -6.490 -4.733 1.00 0.00 C ATOM 301 OG SER A 23 7.568 -7.353 -5.032 1.00 0.00 O ATOM 0 H SER A 23 10.198 -4.713 -4.501 1.00 0.00 H new ATOM 0 HA SER A 23 7.537 -4.733 -5.363 1.00 0.00 H new ATOM 0 HB2 SER A 23 9.372 -6.516 -5.544 1.00 0.00 H new ATOM 0 HB3 SER A 23 9.155 -6.838 -3.835 1.00 0.00 H new ATOM 0 HG SER A 23 7.328 -7.261 -5.978 1.00 0.00 H new ATOM 307 N ASN A 24 5.966 -5.001 -3.452 1.00 0.00 N ATOM 308 CA ASN A 24 4.995 -5.139 -2.373 1.00 0.00 C ATOM 309 C ASN A 24 5.102 -6.523 -1.713 1.00 0.00 C ATOM 310 O ASN A 24 5.165 -6.608 -0.487 1.00 0.00 O ATOM 311 CB ASN A 24 3.574 -4.840 -2.888 1.00 0.00 C ATOM 312 CG ASN A 24 3.085 -5.786 -3.992 1.00 0.00 C ATOM 313 OD1 ASN A 24 3.525 -5.695 -5.137 1.00 0.00 O ATOM 314 ND2 ASN A 24 2.162 -6.692 -3.654 1.00 0.00 N ATOM 0 H ASN A 24 5.538 -4.929 -4.375 1.00 0.00 H new ATOM 0 HA ASN A 24 5.219 -4.405 -1.599 1.00 0.00 H new ATOM 0 HB2 ASN A 24 2.879 -4.891 -2.050 1.00 0.00 H new ATOM 0 HB3 ASN A 24 3.545 -3.817 -3.264 1.00 0.00 H new ATOM 0 HD21 ASN A 24 1.800 -7.337 -4.356 1.00 0.00 H new ATOM 0 HD22 ASN A 24 1.820 -6.738 -2.694 1.00 0.00 H new ATOM 321 N LYS A 25 5.115 -7.593 -2.525 1.00 0.00 N ATOM 322 CA LYS A 25 5.119 -8.982 -2.085 1.00 0.00 C ATOM 323 C LYS A 25 6.498 -9.385 -1.548 1.00 0.00 C ATOM 324 O LYS A 25 6.612 -9.753 -0.379 1.00 0.00 O ATOM 325 CB LYS A 25 4.670 -9.873 -3.258 1.00 0.00 C ATOM 326 CG LYS A 25 4.509 -11.348 -2.852 1.00 0.00 C ATOM 327 CD LYS A 25 4.053 -12.192 -4.051 1.00 0.00 C ATOM 328 CE LYS A 25 3.913 -13.674 -3.686 1.00 0.00 C ATOM 329 NZ LYS A 25 5.217 -14.300 -3.401 1.00 0.00 N ATOM 0 H LYS A 25 5.123 -7.502 -3.541 1.00 0.00 H new ATOM 0 HA LYS A 25 4.419 -9.112 -1.259 1.00 0.00 H new ATOM 0 HB2 LYS A 25 3.723 -9.502 -3.649 1.00 0.00 H new ATOM 0 HB3 LYS A 25 5.399 -9.800 -4.065 1.00 0.00 H new ATOM 0 HG2 LYS A 25 5.455 -11.731 -2.470 1.00 0.00 H new ATOM 0 HG3 LYS A 25 3.782 -11.431 -2.044 1.00 0.00 H new ATOM 0 HD2 LYS A 25 3.097 -11.816 -4.417 1.00 0.00 H new ATOM 0 HD3 LYS A 25 4.770 -12.085 -4.865 1.00 0.00 H new ATOM 0 HE2 LYS A 25 3.266 -13.773 -2.815 1.00 0.00 H new ATOM 0 HE3 LYS A 25 3.428 -14.205 -4.505 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 5.090 -15.325 -3.275 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 5.866 -14.126 -4.195 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 5.616 -13.891 -2.532 1.00 0.00 H new ATOM 343 N HIS A 26 7.524 -9.350 -2.412 1.00 0.00 N ATOM 344 CA HIS A 26 8.857 -9.884 -2.143 1.00 0.00 C ATOM 345 C HIS A 26 9.688 -8.993 -1.210 1.00 0.00 C ATOM 346 O HIS A 26 10.640 -9.486 -0.605 1.00 0.00 O ATOM 347 CB HIS A 26 9.590 -10.098 -3.474 1.00 0.00 C ATOM 348 CG HIS A 26 8.855 -11.028 -4.407 1.00 0.00 C ATOM 349 ND1 HIS A 26 7.969 -10.660 -5.394 1.00 0.00 N ATOM 350 CD2 HIS A 26 8.899 -12.396 -4.396 1.00 0.00 C ATOM 351 CE1 HIS A 26 7.500 -11.784 -5.961 1.00 0.00 C ATOM 352 NE2 HIS A 26 8.035 -12.874 -5.387 1.00 0.00 N ATOM 0 H HIS A 26 7.441 -8.937 -3.341 1.00 0.00 H new ATOM 0 HA HIS A 26 8.731 -10.833 -1.621 1.00 0.00 H new ATOM 0 HB2 HIS A 26 9.729 -9.135 -3.965 1.00 0.00 H new ATOM 0 HB3 HIS A 26 10.583 -10.501 -3.275 1.00 0.00 H new ATOM 0 HD2 HIS A 26 9.499 -13.003 -3.734 1.00 0.00 H new ATOM 0 HE1 HIS A 26 6.787 -11.808 -6.772 1.00 0.00 H new ATOM 0 HE2 HIS A 26 7.850 -13.849 -5.624 1.00 0.00 H new ATOM 360 N LYS A 27 9.335 -7.700 -1.106 1.00 0.00 N ATOM 361 CA LYS A 27 10.078 -6.657 -0.406 1.00 0.00 C ATOM 362 C LYS A 27 11.568 -6.673 -0.780 1.00 0.00 C ATOM 363 O LYS A 27 12.442 -6.772 0.082 1.00 0.00 O ATOM 364 CB LYS A 27 9.775 -6.714 1.103 1.00 0.00 C ATOM 365 CG LYS A 27 10.156 -5.406 1.816 1.00 0.00 C ATOM 366 CD LYS A 27 9.824 -5.483 3.308 1.00 0.00 C ATOM 367 CE LYS A 27 10.231 -4.181 3.999 1.00 0.00 C ATOM 368 NZ LYS A 27 9.909 -4.215 5.434 1.00 0.00 N ATOM 0 H LYS A 27 8.479 -7.344 -1.532 1.00 0.00 H new ATOM 0 HA LYS A 27 9.738 -5.676 -0.737 1.00 0.00 H new ATOM 0 HB2 LYS A 27 8.714 -6.913 1.253 1.00 0.00 H new ATOM 0 HB3 LYS A 27 10.321 -7.544 1.551 1.00 0.00 H new ATOM 0 HG2 LYS A 27 11.221 -5.212 1.685 1.00 0.00 H new ATOM 0 HG3 LYS A 27 9.622 -4.571 1.363 1.00 0.00 H new ATOM 0 HD2 LYS A 27 8.757 -5.659 3.443 1.00 0.00 H new ATOM 0 HD3 LYS A 27 10.346 -6.325 3.763 1.00 0.00 H new ATOM 0 HE2 LYS A 27 11.300 -4.016 3.868 1.00 0.00 H new ATOM 0 HE3 LYS A 27 9.719 -3.342 3.529 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 10.610 -3.656 5.960 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 8.961 -3.815 5.587 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 9.927 -5.199 5.771 1.00 0.00 H new ATOM 382 N TRP A 28 11.839 -6.557 -2.089 1.00 0.00 N ATOM 383 CA TRP A 28 13.169 -6.308 -2.629 1.00 0.00 C ATOM 384 C TRP A 28 13.098 -5.427 -3.881 1.00 0.00 C ATOM 385 O TRP A 28 12.073 -5.357 -4.556 1.00 0.00 O ATOM 386 CB TRP A 28 13.930 -7.626 -2.856 1.00 0.00 C ATOM 387 CG TRP A 28 13.541 -8.562 -3.969 1.00 0.00 C ATOM 388 CD1 TRP A 28 12.487 -8.475 -4.813 1.00 0.00 C ATOM 389 CD2 TRP A 28 14.249 -9.773 -4.375 1.00 0.00 C ATOM 390 NE1 TRP A 28 12.498 -9.524 -5.704 1.00 0.00 N ATOM 391 CE2 TRP A 28 13.569 -10.361 -5.483 1.00 0.00 C ATOM 392 CE3 TRP A 28 15.413 -10.424 -3.916 1.00 0.00 C ATOM 393 CZ2 TRP A 28 14.023 -11.535 -6.104 1.00 0.00 C ATOM 394 CZ3 TRP A 28 15.880 -11.600 -4.533 1.00 0.00 C ATOM 395 CH2 TRP A 28 15.188 -12.156 -5.624 1.00 0.00 C ATOM 0 H TRP A 28 11.121 -6.636 -2.809 1.00 0.00 H new ATOM 0 HA TRP A 28 13.745 -5.747 -1.893 1.00 0.00 H new ATOM 0 HB2 TRP A 28 14.978 -7.368 -3.007 1.00 0.00 H new ATOM 0 HB3 TRP A 28 13.872 -8.193 -1.927 1.00 0.00 H new ATOM 0 HD1 TRP A 28 11.742 -7.693 -4.791 1.00 0.00 H new ATOM 0 HE1 TRP A 28 11.801 -9.664 -6.435 1.00 0.00 H new ATOM 0 HE3 TRP A 28 15.955 -10.013 -3.077 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 13.484 -11.955 -6.940 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 16.776 -12.079 -4.166 1.00 0.00 H new ATOM 0 HH2 TRP A 28 15.552 -13.059 -6.092 1.00 0.00 H new ATOM 406 N CYS A 29 14.204 -4.738 -4.176 1.00 0.00 N ATOM 407 CA CYS A 29 14.330 -3.843 -5.317 1.00 0.00 C ATOM 408 C CYS A 29 14.252 -4.635 -6.625 1.00 0.00 C ATOM 409 O CYS A 29 14.975 -5.614 -6.800 1.00 0.00 O ATOM 410 CB CYS A 29 15.647 -3.078 -5.199 1.00 0.00 C ATOM 411 SG CYS A 29 15.817 -2.098 -3.682 1.00 0.00 S ATOM 0 H CYS A 29 15.052 -4.792 -3.612 1.00 0.00 H new ATOM 0 HA CYS A 29 13.508 -3.127 -5.325 1.00 0.00 H new ATOM 0 HB2 CYS A 29 16.471 -3.789 -5.251 1.00 0.00 H new ATOM 0 HB3 CYS A 29 15.745 -2.414 -6.058 1.00 0.00 H new ATOM 416 N LYS A 30 13.349 -4.225 -7.525 1.00 0.00 N ATOM 417 CA LYS A 30 13.124 -4.869 -8.816 1.00 0.00 C ATOM 418 C LYS A 30 12.844 -3.843 -9.916 1.00 0.00 C ATOM 419 O LYS A 30 12.254 -2.792 -9.668 1.00 0.00 O ATOM 420 CB LYS A 30 12.036 -5.950 -8.726 1.00 0.00 C ATOM 421 CG LYS A 30 10.694 -5.478 -8.145 1.00 0.00 C ATOM 422 CD LYS A 30 9.578 -6.513 -8.343 1.00 0.00 C ATOM 423 CE LYS A 30 9.947 -7.902 -7.808 1.00 0.00 C ATOM 424 NZ LYS A 30 8.825 -8.843 -7.944 1.00 0.00 N ATOM 0 H LYS A 30 12.744 -3.419 -7.368 1.00 0.00 H new ATOM 0 HA LYS A 30 14.046 -5.379 -9.096 1.00 0.00 H new ATOM 0 HB2 LYS A 30 11.861 -6.351 -9.724 1.00 0.00 H new ATOM 0 HB3 LYS A 30 12.411 -6.770 -8.114 1.00 0.00 H new ATOM 0 HG2 LYS A 30 10.813 -5.274 -7.081 1.00 0.00 H new ATOM 0 HG3 LYS A 30 10.405 -4.540 -8.619 1.00 0.00 H new ATOM 0 HD2 LYS A 30 8.674 -6.165 -7.842 1.00 0.00 H new ATOM 0 HD3 LYS A 30 9.345 -6.589 -9.405 1.00 0.00 H new ATOM 0 HE2 LYS A 30 10.812 -8.284 -8.349 1.00 0.00 H new ATOM 0 HE3 LYS A 30 10.235 -7.825 -6.760 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 8.685 -9.348 -7.046 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 7.960 -8.319 -8.185 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 9.036 -9.528 -8.697 1.00 0.00 H new ATOM 438 N VAL A 31 13.313 -4.168 -11.129 1.00 0.00 N ATOM 439 CA VAL A 31 13.395 -3.264 -12.273 1.00 0.00 C ATOM 440 C VAL A 31 12.001 -2.832 -12.736 1.00 0.00 C ATOM 441 O VAL A 31 11.264 -3.615 -13.337 1.00 0.00 O ATOM 442 CB VAL A 31 14.222 -3.909 -13.412 1.00 0.00 C ATOM 443 CG1 VAL A 31 14.313 -2.986 -14.639 1.00 0.00 C ATOM 444 CG2 VAL A 31 15.662 -4.220 -12.972 1.00 0.00 C ATOM 0 H VAL A 31 13.657 -5.104 -11.343 1.00 0.00 H new ATOM 0 HA VAL A 31 13.916 -2.357 -11.966 1.00 0.00 H new ATOM 0 HB VAL A 31 13.699 -4.831 -13.666 1.00 0.00 H new ATOM 0 HG11 VAL A 31 14.901 -3.472 -15.417 1.00 0.00 H new ATOM 0 HG12 VAL A 31 13.311 -2.781 -15.016 1.00 0.00 H new ATOM 0 HG13 VAL A 31 14.792 -2.049 -14.355 1.00 0.00 H new ATOM 0 HG21 VAL A 31 16.206 -4.671 -13.801 1.00 0.00 H new ATOM 0 HG22 VAL A 31 16.158 -3.297 -12.672 1.00 0.00 H new ATOM 0 HG23 VAL A 31 15.644 -4.912 -12.130 1.00 0.00 H new ATOM 454 N LEU A 32 11.678 -1.558 -12.471 1.00 0.00 N ATOM 455 CA LEU A 32 10.558 -0.852 -13.078 1.00 0.00 C ATOM 456 C LEU A 32 10.943 -0.402 -14.488 1.00 0.00 C ATOM 457 O LEU A 32 10.254 -0.722 -15.456 1.00 0.00 O ATOM 458 CB LEU A 32 10.154 0.338 -12.189 1.00 0.00 C ATOM 459 CG LEU A 32 8.914 1.114 -12.682 1.00 0.00 C ATOM 460 CD1 LEU A 32 7.644 0.247 -12.691 1.00 0.00 C ATOM 461 CD2 LEU A 32 8.693 2.340 -11.784 1.00 0.00 C ATOM 0 H LEU A 32 12.205 -0.984 -11.813 1.00 0.00 H new ATOM 0 HA LEU A 32 9.696 -1.514 -13.160 1.00 0.00 H new ATOM 0 HB2 LEU A 32 9.961 -0.027 -11.180 1.00 0.00 H new ATOM 0 HB3 LEU A 32 10.996 1.028 -12.122 1.00 0.00 H new ATOM 0 HG LEU A 32 9.105 1.421 -13.710 1.00 0.00 H new ATOM 0 HD11 LEU A 32 6.801 0.840 -13.046 1.00 0.00 H new ATOM 0 HD12 LEU A 32 7.791 -0.607 -13.353 1.00 0.00 H new ATOM 0 HD13 LEU A 32 7.439 -0.108 -11.681 1.00 0.00 H new ATOM 0 HD21 LEU A 32 7.818 2.891 -12.129 1.00 0.00 H new ATOM 0 HD22 LEU A 32 8.535 2.014 -10.756 1.00 0.00 H new ATOM 0 HD23 LEU A 32 9.569 2.986 -11.829 1.00 0.00 H new ATOM 473 N LEU A 33 12.047 0.348 -14.561 1.00 0.00 N ATOM 474 CA LEU A 33 12.573 0.994 -15.756 1.00 0.00 C ATOM 475 C LEU A 33 13.946 0.398 -16.079 1.00 0.00 C ATOM 476 O LEU A 33 14.909 0.586 -15.337 1.00 0.00 O ATOM 477 CB LEU A 33 12.655 2.519 -15.547 1.00 0.00 C ATOM 478 CG LEU A 33 11.326 3.214 -15.178 1.00 0.00 C ATOM 479 CD1 LEU A 33 11.572 4.715 -14.969 1.00 0.00 C ATOM 480 CD2 LEU A 33 10.233 3.015 -16.241 1.00 0.00 C ATOM 0 H LEU A 33 12.625 0.527 -13.740 1.00 0.00 H new ATOM 0 HA LEU A 33 11.906 0.817 -16.600 1.00 0.00 H new ATOM 0 HB2 LEU A 33 13.381 2.721 -14.760 1.00 0.00 H new ATOM 0 HB3 LEU A 33 13.040 2.973 -16.460 1.00 0.00 H new ATOM 0 HG LEU A 33 10.967 2.753 -14.258 1.00 0.00 H new ATOM 0 HD11 LEU A 33 10.634 5.205 -14.709 1.00 0.00 H new ATOM 0 HD12 LEU A 33 12.291 4.857 -14.162 1.00 0.00 H new ATOM 0 HD13 LEU A 33 11.966 5.150 -15.887 1.00 0.00 H new ATOM 0 HD21 LEU A 33 9.323 3.526 -15.927 1.00 0.00 H new ATOM 0 HD22 LEU A 33 10.571 3.427 -17.192 1.00 0.00 H new ATOM 0 HD23 LEU A 33 10.030 1.951 -16.359 1.00 0.00 H new HETATM 492 N NH2 A 34 14.037 -0.335 -17.192 1.00 0.00 N TER 495 NH2 A 34