USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 212 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 Set 1.1: A 16 THR OG1 : rot 180:sc= 0.048 USER MOD Set 1.2: A 29 THR OG1 : rot -179:sc= -0.328 USER MOD Single : A 3 THR OG1 : rot -1:sc= 0.9 USER MOD Single : A 8 THR OG1 : rot -37:sc= -0.241! USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.0225 USER MOD Single : A 11 LYS NZ :NH3+ -134:sc= -0.365 (180deg=-1.31) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= -1.42! C(o=-1.4!,f=-4.8!) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 10:sc= 0.703 USER MOD Single : A 31 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 18 N VAL A 2 4.011 -0.193 6.954 1.00 15.00 N ATOM 19 CA VAL A 2 3.987 0.843 5.876 1.00 15.00 C ATOM 20 C VAL A 2 2.594 1.472 5.781 1.00 15.00 C ATOM 21 O VAL A 2 2.429 2.671 5.894 1.00 15.00 O ATOM 22 CB VAL A 2 4.341 0.105 4.572 1.00 15.00 C ATOM 23 CG1 VAL A 2 3.607 -1.239 4.479 1.00 15.00 C ATOM 24 CG2 VAL A 2 3.927 0.965 3.379 1.00 15.00 C ATOM 0 HA VAL A 2 4.691 1.651 6.076 1.00 15.00 H new ATOM 0 HB VAL A 2 5.416 -0.077 4.566 1.00 15.00 H new ATOM 0 HG11 VAL A 2 3.877 -1.737 3.548 1.00 15.00 H new ATOM 0 HG12 VAL A 2 3.891 -1.868 5.323 1.00 15.00 H new ATOM 0 HG13 VAL A 2 2.531 -1.068 4.500 1.00 15.00 H new ATOM 0 HG21 VAL A 2 4.176 0.447 2.453 1.00 15.00 H new ATOM 0 HG22 VAL A 2 2.853 1.146 3.416 1.00 15.00 H new ATOM 0 HG23 VAL A 2 4.457 1.917 3.415 1.00 15.00 H new ATOM 34 N THR A 3 1.598 0.666 5.575 1.00 15.00 N ATOM 35 CA THR A 3 0.207 1.194 5.473 1.00 15.00 C ATOM 36 C THR A 3 -0.771 0.061 5.146 1.00 15.00 C ATOM 37 O THR A 3 -1.822 0.283 4.578 1.00 15.00 O ATOM 38 CB THR A 3 0.251 2.207 4.328 1.00 15.00 C ATOM 39 OG1 THR A 3 -1.075 2.564 3.966 1.00 15.00 O ATOM 40 CG2 THR A 3 0.963 1.590 3.125 1.00 15.00 C ATOM 0 H THR A 3 1.684 -0.345 5.471 1.00 15.00 H new ATOM 0 HA THR A 3 -0.130 1.644 6.406 1.00 15.00 H new ATOM 0 HB THR A 3 0.793 3.097 4.649 1.00 15.00 H new ATOM 0 HG1 THR A 3 -1.711 2.065 4.520 1.00 15.00 H new ATOM 0 HG21 THR A 3 0.993 2.313 2.310 1.00 15.00 H new ATOM 0 HG22 THR A 3 1.980 1.316 3.405 1.00 15.00 H new ATOM 0 HG23 THR A 3 0.424 0.700 2.800 1.00 15.00 H new ATOM 48 N CYS A 4 -0.437 -1.154 5.496 1.00 15.00 N ATOM 49 CA CYS A 4 -1.356 -2.288 5.195 1.00 15.00 C ATOM 50 C CYS A 4 -0.798 -3.592 5.769 1.00 15.00 C ATOM 51 O CYS A 4 0.273 -3.624 6.342 1.00 15.00 O ATOM 52 CB CYS A 4 -1.396 -2.360 3.671 1.00 15.00 C ATOM 53 SG CYS A 4 0.297 -2.474 3.039 1.00 15.00 S ATOM 0 H CYS A 4 0.427 -1.408 5.974 1.00 15.00 H new ATOM 0 HA CYS A 4 -2.345 -2.145 5.631 1.00 15.00 H new ATOM 0 HB2 CYS A 4 -1.976 -3.225 3.350 1.00 15.00 H new ATOM 0 HB3 CYS A 4 -1.890 -1.477 3.266 1.00 15.00 H new ATOM 58 N GLU A 5 -1.511 -4.671 5.601 1.00 15.00 N ATOM 59 CA GLU A 5 -1.021 -5.980 6.115 1.00 15.00 C ATOM 60 C GLU A 5 -0.442 -6.794 4.956 1.00 15.00 C ATOM 61 O GLU A 5 -0.854 -6.636 3.824 1.00 15.00 O ATOM 62 CB GLU A 5 -2.256 -6.667 6.699 1.00 15.00 C ATOM 63 CG GLU A 5 -2.447 -6.222 8.152 1.00 15.00 C ATOM 64 CD GLU A 5 -3.940 -6.105 8.462 1.00 15.00 C ATOM 65 OE1 GLU A 5 -4.662 -7.043 8.168 1.00 15.00 O ATOM 66 OE2 GLU A 5 -4.336 -5.078 8.989 1.00 15.00 O ATOM 0 H GLU A 5 -2.414 -4.702 5.129 1.00 15.00 H new ATOM 0 HA GLU A 5 -0.235 -5.874 6.862 1.00 15.00 H new ATOM 0 HB2 GLU A 5 -3.138 -6.414 6.111 1.00 15.00 H new ATOM 0 HB3 GLU A 5 -2.140 -7.750 6.651 1.00 15.00 H new ATOM 0 HG2 GLU A 5 -1.981 -6.940 8.827 1.00 15.00 H new ATOM 0 HG3 GLU A 5 -1.955 -5.263 8.317 1.00 15.00 H new ATOM 73 N PRO A 6 0.505 -7.634 5.272 1.00 15.00 N ATOM 74 CA PRO A 6 1.154 -8.469 4.232 1.00 15.00 C ATOM 75 C PRO A 6 0.193 -9.545 3.718 1.00 15.00 C ATOM 76 O PRO A 6 -0.374 -10.302 4.481 1.00 15.00 O ATOM 77 CB PRO A 6 2.339 -9.095 4.963 1.00 15.00 C ATOM 78 CG PRO A 6 1.950 -9.084 6.406 1.00 15.00 C ATOM 79 CD PRO A 6 1.053 -7.889 6.609 1.00 15.00 C ATOM 0 HA PRO A 6 1.454 -7.897 3.354 1.00 15.00 H new ATOM 0 HB2 PRO A 6 2.528 -10.110 4.613 1.00 15.00 H new ATOM 0 HB3 PRO A 6 3.253 -8.524 4.796 1.00 15.00 H new ATOM 0 HG2 PRO A 6 1.432 -10.005 6.673 1.00 15.00 H new ATOM 0 HG3 PRO A 6 2.832 -9.018 7.043 1.00 15.00 H new ATOM 0 HD2 PRO A 6 0.264 -8.099 7.332 1.00 15.00 H new ATOM 0 HD3 PRO A 6 1.609 -7.030 6.984 1.00 15.00 H new ATOM 87 N GLY A 7 0.010 -9.619 2.427 1.00 15.00 N ATOM 88 CA GLY A 7 -0.909 -10.647 1.863 1.00 15.00 C ATOM 89 C GLY A 7 -2.170 -9.974 1.317 1.00 15.00 C ATOM 90 O GLY A 7 -3.238 -10.552 1.317 1.00 15.00 O ATOM 0 H GLY A 7 0.457 -9.012 1.740 1.00 15.00 H new ATOM 0 HA2 GLY A 7 -0.407 -11.199 1.068 1.00 15.00 H new ATOM 0 HA3 GLY A 7 -1.177 -11.370 2.633 1.00 15.00 H new ATOM 94 N THR A 8 -2.058 -8.759 0.850 1.00 15.00 N ATOM 95 CA THR A 8 -3.259 -8.058 0.304 1.00 15.00 C ATOM 96 C THR A 8 -2.840 -6.831 -0.511 1.00 15.00 C ATOM 97 O THR A 8 -1.695 -6.424 -0.496 1.00 15.00 O ATOM 98 CB THR A 8 -4.063 -7.632 1.534 1.00 15.00 C ATOM 99 OG1 THR A 8 -4.252 -8.752 2.387 1.00 15.00 O ATOM 100 CG2 THR A 8 -5.422 -7.088 1.095 1.00 15.00 C ATOM 0 H THR A 8 -1.191 -8.223 0.822 1.00 15.00 H new ATOM 0 HA THR A 8 -3.837 -8.697 -0.363 1.00 15.00 H new ATOM 0 HB THR A 8 -3.520 -6.854 2.071 1.00 15.00 H new ATOM 0 HG1 THR A 8 -4.397 -9.555 1.845 1.00 15.00 H new ATOM 0 HG21 THR A 8 -5.993 -6.785 1.972 1.00 15.00 H new ATOM 0 HG22 THR A 8 -5.276 -6.227 0.442 1.00 15.00 H new ATOM 0 HG23 THR A 8 -5.968 -7.863 0.557 1.00 15.00 H new ATOM 108 N THR A 9 -3.762 -6.236 -1.220 1.00 15.00 N ATOM 109 CA THR A 9 -3.425 -5.031 -2.033 1.00 15.00 C ATOM 110 C THR A 9 -4.341 -3.865 -1.647 1.00 15.00 C ATOM 111 O THR A 9 -5.372 -4.055 -1.033 1.00 15.00 O ATOM 112 CB THR A 9 -3.674 -5.449 -3.483 1.00 15.00 C ATOM 113 OG1 THR A 9 -3.522 -4.319 -4.332 1.00 15.00 O ATOM 114 CG2 THR A 9 -5.090 -6.007 -3.618 1.00 15.00 C ATOM 0 H THR A 9 -4.736 -6.533 -1.271 1.00 15.00 H new ATOM 0 HA THR A 9 -2.399 -4.698 -1.876 1.00 15.00 H new ATOM 0 HB THR A 9 -2.956 -6.217 -3.770 1.00 15.00 H new ATOM 0 HG1 THR A 9 -3.679 -4.585 -5.262 1.00 15.00 H new ATOM 0 HG21 THR A 9 -5.267 -6.305 -4.652 1.00 15.00 H new ATOM 0 HG22 THR A 9 -5.203 -6.873 -2.966 1.00 15.00 H new ATOM 0 HG23 THR A 9 -5.811 -5.241 -3.332 1.00 15.00 H new ATOM 122 N PHE A 10 -3.974 -2.663 -1.998 1.00 15.00 N ATOM 123 CA PHE A 10 -4.827 -1.491 -1.643 1.00 15.00 C ATOM 124 C PHE A 10 -4.219 -0.199 -2.199 1.00 15.00 C ATOM 125 O PHE A 10 -3.075 -0.162 -2.606 1.00 15.00 O ATOM 126 CB PHE A 10 -4.824 -1.456 -0.116 1.00 15.00 C ATOM 127 CG PHE A 10 -3.448 -1.068 0.365 1.00 15.00 C ATOM 128 CD1 PHE A 10 -2.361 -1.920 0.136 1.00 15.00 C ATOM 129 CD2 PHE A 10 -3.255 0.147 1.035 1.00 15.00 C ATOM 130 CE1 PHE A 10 -1.084 -1.559 0.576 1.00 15.00 C ATOM 131 CE2 PHE A 10 -1.977 0.509 1.474 1.00 15.00 C ATOM 132 CZ PHE A 10 -0.891 -0.346 1.245 1.00 15.00 C ATOM 0 H PHE A 10 -3.123 -2.441 -2.514 1.00 15.00 H new ATOM 0 HA PHE A 10 -5.832 -1.575 -2.056 1.00 15.00 H new ATOM 0 HB2 PHE A 10 -5.564 -0.742 0.245 1.00 15.00 H new ATOM 0 HB3 PHE A 10 -5.101 -2.432 0.283 1.00 15.00 H new ATOM 0 HD1 PHE A 10 -2.509 -2.857 -0.381 1.00 15.00 H new ATOM 0 HD2 PHE A 10 -4.093 0.805 1.213 1.00 15.00 H new ATOM 0 HE1 PHE A 10 -0.246 -2.217 0.399 1.00 15.00 H new ATOM 0 HE2 PHE A 10 -1.828 1.447 1.989 1.00 15.00 H new ATOM 0 HZ PHE A 10 0.096 -0.068 1.585 1.00 15.00 H new ATOM 142 N LYS A 11 -4.978 0.862 -2.209 1.00 15.00 N ATOM 143 CA LYS A 11 -4.449 2.157 -2.727 1.00 15.00 C ATOM 144 C LYS A 11 -4.236 3.137 -1.569 1.00 15.00 C ATOM 145 O LYS A 11 -5.158 3.475 -0.854 1.00 15.00 O ATOM 146 CB LYS A 11 -5.533 2.677 -3.671 1.00 15.00 C ATOM 147 CG LYS A 11 -5.240 4.135 -4.033 1.00 15.00 C ATOM 148 CD LYS A 11 -6.416 4.709 -4.825 1.00 15.00 C ATOM 149 CE LYS A 11 -6.593 3.919 -6.125 1.00 15.00 C ATOM 150 NZ LYS A 11 -7.683 2.945 -5.841 1.00 15.00 N ATOM 0 H LYS A 11 -5.943 0.889 -1.880 1.00 15.00 H new ATOM 0 HA LYS A 11 -3.489 2.041 -3.231 1.00 15.00 H new ATOM 0 HB2 LYS A 11 -5.567 2.067 -4.574 1.00 15.00 H new ATOM 0 HB3 LYS A 11 -6.511 2.599 -3.197 1.00 15.00 H new ATOM 0 HG2 LYS A 11 -5.077 4.720 -3.128 1.00 15.00 H new ATOM 0 HG3 LYS A 11 -4.325 4.198 -4.622 1.00 15.00 H new ATOM 0 HD2 LYS A 11 -7.328 4.659 -4.230 1.00 15.00 H new ATOM 0 HD3 LYS A 11 -6.239 5.761 -5.048 1.00 15.00 H new ATOM 0 HE2 LYS A 11 -6.858 4.577 -6.953 1.00 15.00 H new ATOM 0 HE3 LYS A 11 -5.671 3.409 -6.405 1.00 15.00 H new ATOM 0 HZ1 LYS A 11 -7.407 2.004 -6.188 1.00 15.00 H new ATOM 0 HZ2 LYS A 11 -7.850 2.901 -4.816 1.00 15.00 H new ATOM 0 HZ3 LYS A 11 -8.554 3.249 -6.321 1.00 15.00 H new ATOM 164 N ASP A 12 -3.030 3.593 -1.376 1.00 15.00 N ATOM 165 CA ASP A 12 -2.766 4.546 -0.260 1.00 15.00 C ATOM 166 C ASP A 12 -2.731 5.983 -0.786 1.00 15.00 C ATOM 167 O ASP A 12 -3.705 6.705 -0.713 1.00 15.00 O ATOM 168 CB ASP A 12 -1.397 4.143 0.291 1.00 15.00 C ATOM 169 CG ASP A 12 -0.902 5.216 1.260 1.00 15.00 C ATOM 170 OD1 ASP A 12 -1.720 5.749 1.992 1.00 15.00 O ATOM 171 OD2 ASP A 12 0.287 5.488 1.256 1.00 15.00 O ATOM 0 H ASP A 12 -2.217 3.348 -1.941 1.00 15.00 H new ATOM 0 HA ASP A 12 -3.541 4.508 0.506 1.00 15.00 H new ATOM 0 HB2 ASP A 12 -1.467 3.182 0.801 1.00 15.00 H new ATOM 0 HB3 ASP A 12 -0.686 4.020 -0.526 1.00 15.00 H new ATOM 176 N LYS A 13 -1.616 6.400 -1.313 1.00 15.00 N ATOM 177 CA LYS A 13 -1.514 7.789 -1.842 1.00 15.00 C ATOM 178 C LYS A 13 -2.397 7.943 -3.093 1.00 15.00 C ATOM 179 O LYS A 13 -3.602 8.064 -2.991 1.00 15.00 O ATOM 180 CB LYS A 13 -0.027 7.970 -2.162 1.00 15.00 C ATOM 181 CG LYS A 13 0.806 7.475 -0.979 1.00 15.00 C ATOM 182 CD LYS A 13 1.850 8.529 -0.609 1.00 15.00 C ATOM 183 CE LYS A 13 3.215 7.857 -0.438 1.00 15.00 C ATOM 184 NZ LYS A 13 4.181 8.774 -1.106 1.00 15.00 N ATOM 0 H LYS A 13 -0.769 5.839 -1.401 1.00 15.00 H new ATOM 0 HA LYS A 13 -1.861 8.544 -1.137 1.00 15.00 H new ATOM 0 HB2 LYS A 13 0.233 7.415 -3.063 1.00 15.00 H new ATOM 0 HB3 LYS A 13 0.189 9.020 -2.361 1.00 15.00 H new ATOM 0 HG2 LYS A 13 0.159 7.274 -0.125 1.00 15.00 H new ATOM 0 HG3 LYS A 13 1.297 6.536 -1.235 1.00 15.00 H new ATOM 0 HD2 LYS A 13 1.903 9.292 -1.386 1.00 15.00 H new ATOM 0 HD3 LYS A 13 1.563 9.033 0.314 1.00 15.00 H new ATOM 0 HE2 LYS A 13 3.461 7.724 0.616 1.00 15.00 H new ATOM 0 HE3 LYS A 13 3.228 6.868 -0.896 1.00 15.00 H new ATOM 0 HZ1 LYS A 13 5.141 8.381 -1.031 1.00 15.00 H new ATOM 0 HZ2 LYS A 13 3.926 8.876 -2.109 1.00 15.00 H new ATOM 0 HZ3 LYS A 13 4.151 9.706 -0.645 1.00 15.00 H new ATOM 198 N CYS A 14 -1.825 7.932 -4.270 1.00 15.00 N ATOM 199 CA CYS A 14 -2.655 8.070 -5.498 1.00 15.00 C ATOM 200 C CYS A 14 -2.427 6.861 -6.411 1.00 15.00 C ATOM 201 O CYS A 14 -2.425 6.970 -7.620 1.00 15.00 O ATOM 202 CB CYS A 14 -2.177 9.362 -6.166 1.00 15.00 C ATOM 203 SG CYS A 14 -0.383 9.306 -6.399 1.00 15.00 S ATOM 0 H CYS A 14 -0.823 7.834 -4.431 1.00 15.00 H new ATOM 0 HA CYS A 14 -3.722 8.110 -5.281 1.00 15.00 H new ATOM 0 HB2 CYS A 14 -2.674 9.490 -7.128 1.00 15.00 H new ATOM 0 HB3 CYS A 14 -2.446 10.221 -5.551 1.00 15.00 H new ATOM 208 N ASN A 15 -2.235 5.708 -5.827 1.00 15.00 N ATOM 209 CA ASN A 15 -2.008 4.479 -6.639 1.00 15.00 C ATOM 210 C ASN A 15 -2.238 3.236 -5.774 1.00 15.00 C ATOM 211 O ASN A 15 -2.411 3.330 -4.575 1.00 15.00 O ATOM 212 CB ASN A 15 -0.546 4.561 -7.081 1.00 15.00 C ATOM 213 CG ASN A 15 0.360 4.584 -5.848 1.00 15.00 C ATOM 214 OD1 ASN A 15 -0.111 4.473 -4.733 1.00 15.00 O ATOM 215 ND2 ASN A 15 1.648 4.725 -6.000 1.00 15.00 N ATOM 0 H ASN A 15 -2.226 5.565 -4.817 1.00 15.00 H new ATOM 0 HA ASN A 15 -2.686 4.410 -7.490 1.00 15.00 H new ATOM 0 HB2 ASN A 15 -0.297 3.708 -7.712 1.00 15.00 H new ATOM 0 HB3 ASN A 15 -0.386 5.458 -7.680 1.00 15.00 H new ATOM 0 HD21 ASN A 15 2.259 4.742 -5.183 1.00 15.00 H new ATOM 0 HD22 ASN A 15 2.044 4.818 -6.935 1.00 15.00 H new ATOM 222 N THR A 16 -2.242 2.073 -6.367 1.00 15.00 N ATOM 223 CA THR A 16 -2.460 0.833 -5.567 1.00 15.00 C ATOM 224 C THR A 16 -1.191 0.476 -4.790 1.00 15.00 C ATOM 225 O THR A 16 -0.287 1.274 -4.672 1.00 15.00 O ATOM 226 CB THR A 16 -2.781 -0.250 -6.596 1.00 15.00 C ATOM 227 OG1 THR A 16 -3.506 0.322 -7.676 1.00 15.00 O ATOM 228 CG2 THR A 16 -3.619 -1.345 -5.937 1.00 15.00 C ATOM 0 H THR A 16 -2.104 1.928 -7.367 1.00 15.00 H new ATOM 0 HA THR A 16 -3.259 0.949 -4.834 1.00 15.00 H new ATOM 0 HB THR A 16 -1.854 -0.682 -6.973 1.00 15.00 H new ATOM 0 HG1 THR A 16 -3.710 -0.372 -8.337 1.00 15.00 H new ATOM 0 HG21 THR A 16 -3.849 -2.118 -6.670 1.00 15.00 H new ATOM 0 HG22 THR A 16 -3.060 -1.783 -5.110 1.00 15.00 H new ATOM 0 HG23 THR A 16 -4.547 -0.916 -5.560 1.00 15.00 H new ATOM 236 N CYS A 17 -1.119 -0.718 -4.263 1.00 15.00 N ATOM 237 CA CYS A 17 0.095 -1.131 -3.495 1.00 15.00 C ATOM 238 C CYS A 17 -0.120 -2.508 -2.867 1.00 15.00 C ATOM 239 O CYS A 17 -0.864 -2.664 -1.919 1.00 15.00 O ATOM 240 CB CYS A 17 0.276 -0.063 -2.413 1.00 15.00 C ATOM 241 SG CYS A 17 2.008 0.465 -2.375 1.00 15.00 S ATOM 0 H CYS A 17 -1.849 -1.427 -4.331 1.00 15.00 H new ATOM 0 HA CYS A 17 0.976 -1.208 -4.132 1.00 15.00 H new ATOM 0 HB2 CYS A 17 -0.372 0.790 -2.616 1.00 15.00 H new ATOM 0 HB3 CYS A 17 -0.016 -0.461 -1.441 1.00 15.00 H new ATOM 246 N ARG A 18 0.531 -3.511 -3.390 1.00 15.00 N ATOM 247 CA ARG A 18 0.373 -4.883 -2.830 1.00 15.00 C ATOM 248 C ARG A 18 1.237 -5.042 -1.577 1.00 15.00 C ATOM 249 O ARG A 18 2.421 -5.300 -1.657 1.00 15.00 O ATOM 250 CB ARG A 18 0.856 -5.821 -3.935 1.00 15.00 C ATOM 251 CG ARG A 18 0.709 -7.273 -3.477 1.00 15.00 C ATOM 252 CD ARG A 18 -0.523 -7.896 -4.136 1.00 15.00 C ATOM 253 NE ARG A 18 -0.146 -8.070 -5.566 1.00 15.00 N ATOM 254 CZ ARG A 18 0.572 -9.095 -5.930 1.00 15.00 C ATOM 255 NH1 ARG A 18 0.362 -10.264 -5.389 1.00 15.00 N ATOM 256 NH2 ARG A 18 1.503 -8.953 -6.836 1.00 15.00 N ATOM 0 H ARG A 18 1.168 -3.439 -4.184 1.00 15.00 H new ATOM 0 HA ARG A 18 -0.656 -5.094 -2.538 1.00 15.00 H new ATOM 0 HB2 ARG A 18 0.278 -5.656 -4.844 1.00 15.00 H new ATOM 0 HB3 ARG A 18 1.898 -5.609 -4.176 1.00 15.00 H new ATOM 0 HG2 ARG A 18 1.601 -7.840 -3.741 1.00 15.00 H new ATOM 0 HG3 ARG A 18 0.614 -7.315 -2.392 1.00 15.00 H new ATOM 0 HD2 ARG A 18 -0.777 -8.851 -3.675 1.00 15.00 H new ATOM 0 HD3 ARG A 18 -1.395 -7.250 -4.033 1.00 15.00 H new ATOM 0 HE ARG A 18 -0.450 -7.387 -6.260 1.00 15.00 H new ATOM 0 HH11 ARG A 18 -0.364 -10.375 -4.681 1.00 15.00 H new ATOM 0 HH12 ARG A 18 0.924 -11.066 -5.674 1.00 15.00 H new ATOM 0 HH21 ARG A 18 1.668 -8.040 -7.259 1.00 15.00 H new ATOM 0 HH22 ARG A 18 2.065 -9.756 -7.120 1.00 15.00 H new ATOM 270 N CYS A 19 0.652 -4.885 -0.422 1.00 15.00 N ATOM 271 CA CYS A 19 1.435 -5.025 0.838 1.00 15.00 C ATOM 272 C CYS A 19 2.406 -6.206 0.743 1.00 15.00 C ATOM 273 O CYS A 19 2.002 -7.345 0.602 1.00 15.00 O ATOM 274 CB CYS A 19 0.390 -5.280 1.921 1.00 15.00 C ATOM 275 SG CYS A 19 0.847 -4.380 3.421 1.00 15.00 S ATOM 0 H CYS A 19 -0.336 -4.665 -0.296 1.00 15.00 H new ATOM 0 HA CYS A 19 2.038 -4.141 1.045 1.00 15.00 H new ATOM 0 HB2 CYS A 19 -0.593 -4.959 1.576 1.00 15.00 H new ATOM 0 HB3 CYS A 19 0.321 -6.347 2.131 1.00 15.00 H new ATOM 280 N GLY A 20 3.682 -5.943 0.819 1.00 15.00 N ATOM 281 CA GLY A 20 4.681 -7.047 0.734 1.00 15.00 C ATOM 282 C GLY A 20 4.326 -8.139 1.746 1.00 15.00 C ATOM 283 O GLY A 20 3.394 -8.009 2.513 1.00 15.00 O ATOM 0 H GLY A 20 4.077 -5.010 0.936 1.00 15.00 H new ATOM 0 HA2 GLY A 20 4.695 -7.462 -0.274 1.00 15.00 H new ATOM 0 HA3 GLY A 20 5.681 -6.662 0.934 1.00 15.00 H new ATOM 287 N SER A 21 5.066 -9.214 1.756 1.00 15.00 N ATOM 288 CA SER A 21 4.771 -10.313 2.719 1.00 15.00 C ATOM 289 C SER A 21 5.320 -9.964 4.104 1.00 15.00 C ATOM 290 O SER A 21 5.109 -10.676 5.065 1.00 15.00 O ATOM 291 CB SER A 21 5.489 -11.537 2.153 1.00 15.00 C ATOM 292 OG SER A 21 6.741 -11.691 2.806 1.00 15.00 O ATOM 0 H SER A 21 5.862 -9.379 1.139 1.00 15.00 H new ATOM 0 HA SER A 21 3.701 -10.484 2.835 1.00 15.00 H new ATOM 0 HB2 SER A 21 4.879 -12.429 2.296 1.00 15.00 H new ATOM 0 HB3 SER A 21 5.638 -11.421 1.079 1.00 15.00 H new ATOM 0 HG SER A 21 7.203 -12.477 2.446 1.00 15.00 H new ATOM 298 N ASP A 22 6.024 -8.870 4.214 1.00 15.00 N ATOM 299 CA ASP A 22 6.587 -8.476 5.536 1.00 15.00 C ATOM 300 C ASP A 22 5.627 -7.525 6.258 1.00 15.00 C ATOM 301 O ASP A 22 5.724 -7.317 7.451 1.00 15.00 O ATOM 302 CB ASP A 22 7.904 -7.770 5.213 1.00 15.00 C ATOM 303 CG ASP A 22 8.844 -7.875 6.413 1.00 15.00 C ATOM 304 OD1 ASP A 22 8.401 -7.591 7.514 1.00 15.00 O ATOM 305 OD2 ASP A 22 9.991 -8.237 6.212 1.00 15.00 O ATOM 0 H ASP A 22 6.233 -8.233 3.446 1.00 15.00 H new ATOM 0 HA ASP A 22 6.737 -9.333 6.193 1.00 15.00 H new ATOM 0 HB2 ASP A 22 8.366 -8.222 4.335 1.00 15.00 H new ATOM 0 HB3 ASP A 22 7.719 -6.723 4.973 1.00 15.00 H new ATOM 310 N GLY A 23 4.698 -6.948 5.544 1.00 15.00 N ATOM 311 CA GLY A 23 3.734 -6.014 6.192 1.00 15.00 C ATOM 312 C GLY A 23 4.345 -4.614 6.268 1.00 15.00 C ATOM 313 O GLY A 23 3.802 -3.721 6.889 1.00 15.00 O ATOM 0 H GLY A 23 4.565 -7.083 4.542 1.00 15.00 H new ATOM 0 HA2 GLY A 23 2.804 -5.985 5.625 1.00 15.00 H new ATOM 0 HA3 GLY A 23 3.486 -6.368 7.193 1.00 15.00 H new ATOM 317 N LYS A 24 5.472 -4.413 5.642 1.00 15.00 N ATOM 318 CA LYS A 24 6.116 -3.069 5.678 1.00 15.00 C ATOM 319 C LYS A 24 6.911 -2.835 4.391 1.00 15.00 C ATOM 320 O LYS A 24 8.018 -2.337 4.413 1.00 15.00 O ATOM 321 CB LYS A 24 7.051 -3.108 6.889 1.00 15.00 C ATOM 322 CG LYS A 24 7.719 -1.743 7.065 1.00 15.00 C ATOM 323 CD LYS A 24 8.322 -1.647 8.468 1.00 15.00 C ATOM 324 CE LYS A 24 9.349 -2.765 8.662 1.00 15.00 C ATOM 325 NZ LYS A 24 9.369 -3.018 10.129 1.00 15.00 N ATOM 0 H LYS A 24 5.975 -5.121 5.107 1.00 15.00 H new ATOM 0 HA LYS A 24 5.388 -2.262 5.755 1.00 15.00 H new ATOM 0 HB2 LYS A 24 6.490 -3.368 7.786 1.00 15.00 H new ATOM 0 HB3 LYS A 24 7.808 -3.880 6.752 1.00 15.00 H new ATOM 0 HG2 LYS A 24 8.497 -1.607 6.313 1.00 15.00 H new ATOM 0 HG3 LYS A 24 6.989 -0.947 6.916 1.00 15.00 H new ATOM 0 HD2 LYS A 24 8.797 -0.675 8.605 1.00 15.00 H new ATOM 0 HD3 LYS A 24 7.536 -1.727 9.219 1.00 15.00 H new ATOM 0 HE2 LYS A 24 9.066 -3.661 8.111 1.00 15.00 H new ATOM 0 HE3 LYS A 24 10.332 -2.465 8.300 1.00 15.00 H new ATOM 0 HZ1 LYS A 24 10.051 -3.774 10.342 1.00 15.00 H new ATOM 0 HZ2 LYS A 24 9.649 -2.149 10.627 1.00 15.00 H new ATOM 0 HZ3 LYS A 24 8.421 -3.308 10.444 1.00 15.00 H new ATOM 339 N SER A 25 6.346 -3.192 3.273 1.00 15.00 N ATOM 340 CA SER A 25 7.049 -2.999 1.974 1.00 15.00 C ATOM 341 C SER A 25 6.086 -3.317 0.832 1.00 15.00 C ATOM 342 O SER A 25 5.715 -4.454 0.620 1.00 15.00 O ATOM 343 CB SER A 25 8.207 -3.995 1.991 1.00 15.00 C ATOM 344 OG SER A 25 9.249 -3.492 2.816 1.00 15.00 O ATOM 0 H SER A 25 5.420 -3.613 3.202 1.00 15.00 H new ATOM 0 HA SER A 25 7.404 -1.978 1.834 1.00 15.00 H new ATOM 0 HB2 SER A 25 7.866 -4.960 2.365 1.00 15.00 H new ATOM 0 HB3 SER A 25 8.576 -4.158 0.978 1.00 15.00 H new ATOM 0 HG SER A 25 8.929 -2.704 3.303 1.00 15.00 H new ATOM 350 N ALA A 26 5.663 -2.324 0.101 1.00 15.00 N ATOM 351 CA ALA A 26 4.711 -2.580 -1.011 1.00 15.00 C ATOM 352 C ALA A 26 5.321 -2.155 -2.347 1.00 15.00 C ATOM 353 O ALA A 26 6.365 -1.534 -2.397 1.00 15.00 O ATOM 354 CB ALA A 26 3.485 -1.732 -0.674 1.00 15.00 C ATOM 0 H ALA A 26 5.935 -1.349 0.226 1.00 15.00 H new ATOM 0 HA ALA A 26 4.461 -3.636 -1.111 1.00 15.00 H new ATOM 0 HB1 ALA A 26 2.729 -1.862 -1.448 1.00 15.00 H new ATOM 0 HB2 ALA A 26 3.078 -2.046 0.287 1.00 15.00 H new ATOM 0 HB3 ALA A 26 3.772 -0.682 -0.621 1.00 15.00 H new ATOM 360 N ALA A 27 4.679 -2.490 -3.430 1.00 15.00 N ATOM 361 CA ALA A 27 5.218 -2.115 -4.769 1.00 15.00 C ATOM 362 C ALA A 27 4.474 -0.903 -5.316 1.00 15.00 C ATOM 363 O ALA A 27 5.047 -0.032 -5.938 1.00 15.00 O ATOM 364 CB ALA A 27 4.937 -3.323 -5.653 1.00 15.00 C ATOM 0 H ALA A 27 3.801 -3.009 -3.447 1.00 15.00 H new ATOM 0 HA ALA A 27 6.277 -1.860 -4.726 1.00 15.00 H new ATOM 0 HB1 ALA A 27 5.304 -3.129 -6.661 1.00 15.00 H new ATOM 0 HB2 ALA A 27 5.442 -4.198 -5.245 1.00 15.00 H new ATOM 0 HB3 ALA A 27 3.863 -3.507 -5.687 1.00 15.00 H new ATOM 370 N CYS A 28 3.195 -0.862 -5.099 1.00 15.00 N ATOM 371 CA CYS A 28 2.380 0.270 -5.608 1.00 15.00 C ATOM 372 C CYS A 28 2.402 0.297 -7.137 1.00 15.00 C ATOM 373 O CYS A 28 3.431 0.128 -7.759 1.00 15.00 O ATOM 374 CB CYS A 28 3.023 1.532 -5.025 1.00 15.00 C ATOM 375 SG CYS A 28 2.074 2.084 -3.584 1.00 15.00 S ATOM 0 H CYS A 28 2.673 -1.572 -4.585 1.00 15.00 H new ATOM 0 HA CYS A 28 1.334 0.186 -5.314 1.00 15.00 H new ATOM 0 HB2 CYS A 28 4.054 1.328 -4.738 1.00 15.00 H new ATOM 0 HB3 CYS A 28 3.052 2.319 -5.778 1.00 15.00 H new ATOM 380 N THR A 29 1.263 0.504 -7.747 1.00 15.00 N ATOM 381 CA THR A 29 1.207 0.540 -9.237 1.00 15.00 C ATOM 382 C THR A 29 2.056 1.694 -9.781 1.00 15.00 C ATOM 383 O THR A 29 2.261 1.812 -10.973 1.00 15.00 O ATOM 384 CB THR A 29 -0.270 0.760 -9.574 1.00 15.00 C ATOM 385 OG1 THR A 29 -1.020 -0.381 -9.180 1.00 15.00 O ATOM 386 CG2 THR A 29 -0.423 0.978 -11.081 1.00 15.00 C ATOM 0 H THR A 29 0.370 0.650 -7.276 1.00 15.00 H new ATOM 0 HA THR A 29 1.598 -0.375 -9.681 1.00 15.00 H new ATOM 0 HB THR A 29 -0.638 1.637 -9.042 1.00 15.00 H new ATOM 0 HG1 THR A 29 -1.964 -0.247 -9.408 1.00 15.00 H new ATOM 0 HG21 THR A 29 -1.475 1.135 -11.321 1.00 15.00 H new ATOM 0 HG22 THR A 29 0.152 1.853 -11.382 1.00 15.00 H new ATOM 0 HG23 THR A 29 -0.056 0.101 -11.615 1.00 15.00 H new ATOM 394 N ARG A 30 2.546 2.548 -8.919 1.00 15.00 N ATOM 395 CA ARG A 30 3.381 3.697 -9.380 1.00 15.00 C ATOM 396 C ARG A 30 2.500 4.757 -10.042 1.00 15.00 C ATOM 397 O ARG A 30 1.788 4.486 -10.989 1.00 15.00 O ATOM 398 CB ARG A 30 4.375 3.111 -10.386 1.00 15.00 C ATOM 399 CG ARG A 30 5.798 3.510 -9.989 1.00 15.00 C ATOM 400 CD ARG A 30 6.799 2.563 -10.653 1.00 15.00 C ATOM 401 NE ARG A 30 8.053 2.718 -9.866 1.00 15.00 N ATOM 402 CZ ARG A 30 9.019 3.471 -10.318 1.00 15.00 C ATOM 403 NH1 ARG A 30 9.635 3.149 -11.424 1.00 15.00 N ATOM 404 NH2 ARG A 30 9.368 4.547 -9.667 1.00 15.00 N ATOM 0 H ARG A 30 2.402 2.498 -7.910 1.00 15.00 H new ATOM 0 HA ARG A 30 3.896 4.184 -8.552 1.00 15.00 H new ATOM 0 HB2 ARG A 30 4.284 2.025 -10.412 1.00 15.00 H new ATOM 0 HB3 ARG A 30 4.150 3.474 -11.389 1.00 15.00 H new ATOM 0 HG2 ARG A 30 5.997 4.538 -10.293 1.00 15.00 H new ATOM 0 HG3 ARG A 30 5.909 3.471 -8.905 1.00 15.00 H new ATOM 0 HD2 ARG A 30 6.443 1.533 -10.630 1.00 15.00 H new ATOM 0 HD3 ARG A 30 6.955 2.824 -11.700 1.00 15.00 H new ATOM 0 HE ARG A 30 8.158 2.236 -8.973 1.00 15.00 H new ATOM 0 HH11 ARG A 30 9.361 2.309 -11.934 1.00 15.00 H new ATOM 0 HH12 ARG A 30 10.390 3.737 -11.777 1.00 15.00 H new ATOM 0 HH21 ARG A 30 8.886 4.800 -8.804 1.00 15.00 H new ATOM 0 HH22 ARG A 30 10.123 5.135 -10.021 1.00 15.00 H new ATOM 418 N MET A 31 2.540 5.962 -9.544 1.00 15.00 N ATOM 419 CA MET A 31 1.703 7.046 -10.136 1.00 15.00 C ATOM 420 C MET A 31 2.178 8.417 -9.645 1.00 15.00 C ATOM 421 O MET A 31 2.094 9.400 -10.355 1.00 15.00 O ATOM 422 CB MET A 31 0.285 6.761 -9.640 1.00 15.00 C ATOM 423 CG MET A 31 -0.727 7.304 -10.649 1.00 15.00 C ATOM 424 SD MET A 31 -1.463 5.927 -11.565 1.00 15.00 S ATOM 425 CE MET A 31 -3.156 6.564 -11.610 1.00 15.00 C ATOM 0 H MET A 31 3.117 6.244 -8.751 1.00 15.00 H new ATOM 0 HA MET A 31 1.762 7.065 -11.224 1.00 15.00 H new ATOM 0 HB2 MET A 31 0.143 5.688 -9.508 1.00 15.00 H new ATOM 0 HB3 MET A 31 0.129 7.225 -8.666 1.00 15.00 H new ATOM 0 HG2 MET A 31 -1.504 7.868 -10.133 1.00 15.00 H new ATOM 0 HG3 MET A 31 -0.237 7.992 -11.338 1.00 15.00 H new ATOM 0 HE1 MET A 31 -3.796 5.859 -12.140 1.00 15.00 H new ATOM 0 HE2 MET A 31 -3.523 6.693 -10.592 1.00 15.00 H new ATOM 0 HE3 MET A 31 -3.170 7.524 -12.125 1.00 15.00 H new ATOM 435 N ALA A 32 2.670 8.494 -8.434 1.00 15.00 N ATOM 436 CA ALA A 32 3.145 9.803 -7.892 1.00 15.00 C ATOM 437 C ALA A 32 1.952 10.699 -7.579 1.00 15.00 C ATOM 438 O ALA A 32 1.015 10.792 -8.349 1.00 15.00 O ATOM 439 CB ALA A 32 3.999 10.424 -8.995 1.00 15.00 C ATOM 0 H ALA A 32 2.763 7.704 -7.796 1.00 15.00 H new ATOM 0 HA ALA A 32 3.712 9.679 -6.970 1.00 15.00 H new ATOM 0 HB1 ALA A 32 4.379 11.389 -8.661 1.00 15.00 H new ATOM 0 HB2 ALA A 32 4.836 9.763 -9.223 1.00 15.00 H new ATOM 0 HB3 ALA A 32 3.392 10.563 -9.890 1.00 15.00 H new ATOM 445 N CYS A 33 1.970 11.355 -6.456 1.00 15.00 N ATOM 446 CA CYS A 33 0.824 12.238 -6.102 1.00 15.00 C ATOM 447 C CYS A 33 1.290 13.695 -6.019 1.00 15.00 C ATOM 448 O CYS A 33 2.239 14.002 -5.324 1.00 15.00 O ATOM 449 CB CYS A 33 0.337 11.756 -4.730 1.00 15.00 C ATOM 450 SG CYS A 33 0.386 9.945 -4.640 1.00 15.00 S ATOM 0 H CYS A 33 2.724 11.320 -5.770 1.00 15.00 H new ATOM 0 HA CYS A 33 0.031 12.192 -6.848 1.00 15.00 H new ATOM 0 HB2 CYS A 33 0.962 12.182 -3.945 1.00 15.00 H new ATOM 0 HB3 CYS A 33 -0.680 12.108 -4.554 1.00 15.00 H new