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 Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 104:sc= 0.312 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= -11.9! C(o=-12!,f=-28!) USER MOD Single : A 16 THR OG1 : rot 180:sc= -0.371 USER MOD Single : A 21 SER OG : rot -21:sc= 0.129 USER MOD Single : A 24 LYS NZ :NH3+ -150:sc= -0.303 (180deg=-2.37!) USER MOD Single : A 25 SER OG : rot 180:sc= -0.874 USER MOD Single : A 29 THR OG1 : rot 180:sc= -2.06! USER MOD Single : A 31 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 18 N VAL A 2 4.968 1.106 5.133 1.00 15.00 N ATOM 19 CA VAL A 2 3.733 0.393 4.697 1.00 15.00 C ATOM 20 C VAL A 2 2.999 -0.180 5.915 1.00 15.00 C ATOM 21 O VAL A 2 3.334 -1.234 6.415 1.00 15.00 O ATOM 22 CB VAL A 2 4.229 -0.726 3.776 1.00 15.00 C ATOM 23 CG1 VAL A 2 3.172 -1.827 3.674 1.00 15.00 C ATOM 24 CG2 VAL A 2 4.493 -0.151 2.385 1.00 15.00 C ATOM 0 HA VAL A 2 3.027 1.049 4.188 1.00 15.00 H new ATOM 0 HB VAL A 2 5.147 -1.148 4.186 1.00 15.00 H new ATOM 0 HG11 VAL A 2 3.533 -2.618 3.017 1.00 15.00 H new ATOM 0 HG12 VAL A 2 2.978 -2.238 4.665 1.00 15.00 H new ATOM 0 HG13 VAL A 2 2.251 -1.410 3.267 1.00 15.00 H new ATOM 0 HG21 VAL A 2 4.846 -0.943 1.725 1.00 15.00 H new ATOM 0 HG22 VAL A 2 3.571 0.271 1.985 1.00 15.00 H new ATOM 0 HG23 VAL A 2 5.250 0.630 2.452 1.00 15.00 H new ATOM 34 N THR A 3 1.998 0.511 6.392 1.00 15.00 N ATOM 35 CA THR A 3 1.240 0.009 7.576 1.00 15.00 C ATOM 36 C THR A 3 0.158 -0.978 7.130 1.00 15.00 C ATOM 37 O THR A 3 -0.626 -1.456 7.927 1.00 15.00 O ATOM 38 CB THR A 3 0.604 1.256 8.191 1.00 15.00 C ATOM 39 OG1 THR A 3 1.600 2.254 8.368 1.00 15.00 O ATOM 40 CG2 THR A 3 -0.016 0.902 9.544 1.00 15.00 C ATOM 0 H THR A 3 1.672 1.401 6.014 1.00 15.00 H new ATOM 0 HA THR A 3 1.879 -0.518 8.285 1.00 15.00 H new ATOM 0 HB THR A 3 -0.174 1.633 7.527 1.00 15.00 H new ATOM 0 HG1 THR A 3 1.194 3.055 8.761 1.00 15.00 H new ATOM 0 HG21 THR A 3 -0.469 1.792 9.981 1.00 15.00 H new ATOM 0 HG22 THR A 3 -0.780 0.137 9.405 1.00 15.00 H new ATOM 0 HG23 THR A 3 0.759 0.524 10.211 1.00 15.00 H new ATOM 48 N CYS A 4 0.111 -1.288 5.865 1.00 15.00 N ATOM 49 CA CYS A 4 -0.920 -2.244 5.366 1.00 15.00 C ATOM 50 C CYS A 4 -0.491 -3.686 5.676 1.00 15.00 C ATOM 51 O CYS A 4 0.637 -3.944 6.046 1.00 15.00 O ATOM 52 CB CYS A 4 -0.990 -1.970 3.849 1.00 15.00 C ATOM 53 SG CYS A 4 -1.254 -3.502 2.911 1.00 15.00 S ATOM 0 H CYS A 4 0.742 -0.921 5.153 1.00 15.00 H new ATOM 0 HA CYS A 4 -1.895 -2.117 5.837 1.00 15.00 H new ATOM 0 HB2 CYS A 4 -1.799 -1.270 3.641 1.00 15.00 H new ATOM 0 HB3 CYS A 4 -0.066 -1.495 3.520 1.00 15.00 H new ATOM 58 N GLU A 5 -1.388 -4.624 5.521 1.00 15.00 N ATOM 59 CA GLU A 5 -1.039 -6.048 5.798 1.00 15.00 C ATOM 60 C GLU A 5 -0.451 -6.695 4.542 1.00 15.00 C ATOM 61 O GLU A 5 -0.834 -6.366 3.439 1.00 15.00 O ATOM 62 CB GLU A 5 -2.360 -6.715 6.179 1.00 15.00 C ATOM 63 CG GLU A 5 -3.105 -5.832 7.182 1.00 15.00 C ATOM 64 CD GLU A 5 -2.182 -5.508 8.359 1.00 15.00 C ATOM 65 OE1 GLU A 5 -1.197 -4.822 8.142 1.00 15.00 O ATOM 66 OE2 GLU A 5 -2.476 -5.953 9.456 1.00 15.00 O ATOM 0 H GLU A 5 -2.348 -4.465 5.214 1.00 15.00 H new ATOM 0 HA GLU A 5 -0.294 -6.147 6.588 1.00 15.00 H new ATOM 0 HB2 GLU A 5 -2.971 -6.870 5.290 1.00 15.00 H new ATOM 0 HB3 GLU A 5 -2.172 -7.698 6.612 1.00 15.00 H new ATOM 0 HG2 GLU A 5 -3.433 -4.912 6.699 1.00 15.00 H new ATOM 0 HG3 GLU A 5 -4.000 -6.342 7.538 1.00 15.00 H new ATOM 73 N PRO A 6 0.466 -7.595 4.754 1.00 15.00 N ATOM 74 CA PRO A 6 1.131 -8.291 3.624 1.00 15.00 C ATOM 75 C PRO A 6 0.134 -9.157 2.853 1.00 15.00 C ATOM 76 O PRO A 6 -0.512 -10.025 3.407 1.00 15.00 O ATOM 77 CB PRO A 6 2.197 -9.145 4.308 1.00 15.00 C ATOM 78 CG PRO A 6 1.694 -9.329 5.702 1.00 15.00 C ATOM 79 CD PRO A 6 0.962 -8.062 6.052 1.00 15.00 C ATOM 0 HA PRO A 6 1.551 -7.605 2.888 1.00 15.00 H new ATOM 0 HB2 PRO A 6 2.323 -10.102 3.802 1.00 15.00 H new ATOM 0 HB3 PRO A 6 3.168 -8.650 4.299 1.00 15.00 H new ATOM 0 HG2 PRO A 6 1.032 -10.192 5.767 1.00 15.00 H new ATOM 0 HG3 PRO A 6 2.518 -9.507 6.393 1.00 15.00 H new ATOM 0 HD2 PRO A 6 0.147 -8.247 6.752 1.00 15.00 H new ATOM 0 HD3 PRO A 6 1.622 -7.331 6.518 1.00 15.00 H new ATOM 87 N GLY A 7 0.002 -8.926 1.574 1.00 15.00 N ATOM 88 CA GLY A 7 -0.954 -9.732 0.765 1.00 15.00 C ATOM 89 C GLY A 7 -2.360 -9.154 0.921 1.00 15.00 C ATOM 90 O GLY A 7 -3.249 -9.793 1.446 1.00 15.00 O ATOM 0 H GLY A 7 0.516 -8.213 1.056 1.00 15.00 H new ATOM 0 HA2 GLY A 7 -0.659 -9.722 -0.284 1.00 15.00 H new ATOM 0 HA3 GLY A 7 -0.938 -10.772 1.091 1.00 15.00 H new ATOM 94 N THR A 8 -2.569 -7.945 0.473 1.00 15.00 N ATOM 95 CA THR A 8 -3.925 -7.333 0.607 1.00 15.00 C ATOM 96 C THR A 8 -4.194 -6.335 -0.518 1.00 15.00 C ATOM 97 O THR A 8 -5.321 -6.144 -0.913 1.00 15.00 O ATOM 98 CB THR A 8 -3.906 -6.619 1.959 1.00 15.00 C ATOM 99 OG1 THR A 8 -2.911 -7.201 2.788 1.00 15.00 O ATOM 100 CG2 THR A 8 -5.276 -6.755 2.628 1.00 15.00 C ATOM 0 H THR A 8 -1.867 -7.358 0.023 1.00 15.00 H new ATOM 0 HA THR A 8 -4.712 -8.085 0.546 1.00 15.00 H new ATOM 0 HB THR A 8 -3.680 -5.563 1.810 1.00 15.00 H new ATOM 0 HG1 THR A 8 -2.130 -6.611 2.825 1.00 15.00 H new ATOM 0 HG21 THR A 8 -5.262 -6.246 3.592 1.00 15.00 H new ATOM 0 HG22 THR A 8 -6.038 -6.306 1.991 1.00 15.00 H new ATOM 0 HG23 THR A 8 -5.504 -7.810 2.778 1.00 15.00 H new ATOM 108 N THR A 9 -3.178 -5.689 -1.026 1.00 15.00 N ATOM 109 CA THR A 9 -3.389 -4.696 -2.119 1.00 15.00 C ATOM 110 C THR A 9 -4.364 -3.608 -1.656 1.00 15.00 C ATOM 111 O THR A 9 -5.475 -3.881 -1.250 1.00 15.00 O ATOM 112 CB THR A 9 -3.922 -5.517 -3.315 1.00 15.00 C ATOM 113 OG1 THR A 9 -3.287 -5.067 -4.502 1.00 15.00 O ATOM 114 CG2 THR A 9 -5.445 -5.380 -3.484 1.00 15.00 C ATOM 0 H THR A 9 -2.209 -5.807 -0.730 1.00 15.00 H new ATOM 0 HA THR A 9 -2.478 -4.168 -2.402 1.00 15.00 H new ATOM 0 HB THR A 9 -3.701 -6.567 -3.122 1.00 15.00 H new ATOM 0 HG1 THR A 9 -3.618 -5.584 -5.266 1.00 15.00 H new ATOM 0 HG21 THR A 9 -5.771 -5.975 -4.337 1.00 15.00 H new ATOM 0 HG22 THR A 9 -5.944 -5.734 -2.582 1.00 15.00 H new ATOM 0 HG23 THR A 9 -5.700 -4.334 -3.653 1.00 15.00 H new ATOM 122 N PHE A 10 -3.951 -2.372 -1.701 1.00 15.00 N ATOM 123 CA PHE A 10 -4.856 -1.279 -1.251 1.00 15.00 C ATOM 124 C PHE A 10 -4.466 0.047 -1.899 1.00 15.00 C ATOM 125 O PHE A 10 -3.302 0.357 -2.051 1.00 15.00 O ATOM 126 CB PHE A 10 -4.654 -1.200 0.258 1.00 15.00 C ATOM 127 CG PHE A 10 -3.197 -0.924 0.550 1.00 15.00 C ATOM 128 CD1 PHE A 10 -2.239 -1.922 0.335 1.00 15.00 C ATOM 129 CD2 PHE A 10 -2.803 0.330 1.034 1.00 15.00 C ATOM 130 CE1 PHE A 10 -0.888 -1.667 0.602 1.00 15.00 C ATOM 131 CE2 PHE A 10 -1.453 0.586 1.301 1.00 15.00 C ATOM 132 CZ PHE A 10 -0.495 -0.413 1.085 1.00 15.00 C ATOM 0 H PHE A 10 -3.032 -2.073 -2.028 1.00 15.00 H new ATOM 0 HA PHE A 10 -5.893 -1.473 -1.525 1.00 15.00 H new ATOM 0 HB2 PHE A 10 -5.278 -0.412 0.680 1.00 15.00 H new ATOM 0 HB3 PHE A 10 -4.961 -2.135 0.728 1.00 15.00 H new ATOM 0 HD1 PHE A 10 -2.542 -2.890 -0.037 1.00 15.00 H new ATOM 0 HD2 PHE A 10 -3.542 1.100 1.201 1.00 15.00 H new ATOM 0 HE1 PHE A 10 -0.150 -2.437 0.435 1.00 15.00 H new ATOM 0 HE2 PHE A 10 -1.150 1.553 1.673 1.00 15.00 H new ATOM 0 HZ PHE A 10 0.547 -0.216 1.291 1.00 15.00 H new ATOM 142 N LYS A 11 -5.437 0.835 -2.263 1.00 15.00 N ATOM 143 CA LYS A 11 -5.139 2.153 -2.891 1.00 15.00 C ATOM 144 C LYS A 11 -4.639 3.134 -1.827 1.00 15.00 C ATOM 145 O LYS A 11 -5.378 3.544 -0.954 1.00 15.00 O ATOM 146 CB LYS A 11 -6.475 2.622 -3.471 1.00 15.00 C ATOM 147 CG LYS A 11 -6.309 4.015 -4.081 1.00 15.00 C ATOM 148 CD LYS A 11 -7.582 4.398 -4.837 1.00 15.00 C ATOM 149 CE LYS A 11 -7.257 4.595 -6.319 1.00 15.00 C ATOM 150 NZ LYS A 11 -8.299 5.536 -6.819 1.00 15.00 N ATOM 0 H LYS A 11 -6.429 0.623 -2.153 1.00 15.00 H new ATOM 0 HA LYS A 11 -4.365 2.088 -3.656 1.00 15.00 H new ATOM 0 HB2 LYS A 11 -6.820 1.920 -4.230 1.00 15.00 H new ATOM 0 HB3 LYS A 11 -7.234 2.644 -2.689 1.00 15.00 H new ATOM 0 HG2 LYS A 11 -6.106 4.745 -3.297 1.00 15.00 H new ATOM 0 HG3 LYS A 11 -5.454 4.028 -4.757 1.00 15.00 H new ATOM 0 HD2 LYS A 11 -8.335 3.619 -4.720 1.00 15.00 H new ATOM 0 HD3 LYS A 11 -8.003 5.314 -4.421 1.00 15.00 H new ATOM 0 HE2 LYS A 11 -6.256 5.006 -6.453 1.00 15.00 H new ATOM 0 HE3 LYS A 11 -7.287 3.649 -6.859 1.00 15.00 H new ATOM 0 HZ1 LYS A 11 -8.143 5.721 -7.831 1.00 15.00 H new ATOM 0 HZ2 LYS A 11 -9.240 5.115 -6.685 1.00 15.00 H new ATOM 0 HZ3 LYS A 11 -8.241 6.430 -6.291 1.00 15.00 H new ATOM 164 N ASP A 12 -3.390 3.507 -1.885 1.00 15.00 N ATOM 165 CA ASP A 12 -2.853 4.451 -0.867 1.00 15.00 C ATOM 166 C ASP A 12 -2.231 5.674 -1.545 1.00 15.00 C ATOM 167 O ASP A 12 -1.329 5.558 -2.352 1.00 15.00 O ATOM 168 CB ASP A 12 -1.788 3.653 -0.115 1.00 15.00 C ATOM 169 CG ASP A 12 -1.459 4.357 1.202 1.00 15.00 C ATOM 170 OD1 ASP A 12 -2.381 4.623 1.955 1.00 15.00 O ATOM 171 OD2 ASP A 12 -0.290 4.620 1.434 1.00 15.00 O ATOM 0 H ASP A 12 -2.721 3.200 -2.591 1.00 15.00 H new ATOM 0 HA ASP A 12 -3.631 4.825 -0.202 1.00 15.00 H new ATOM 0 HB2 ASP A 12 -2.146 2.642 0.080 1.00 15.00 H new ATOM 0 HB3 ASP A 12 -0.889 3.561 -0.725 1.00 15.00 H new ATOM 176 N LYS A 13 -2.701 6.844 -1.210 1.00 15.00 N ATOM 177 CA LYS A 13 -2.144 8.093 -1.808 1.00 15.00 C ATOM 178 C LYS A 13 -2.607 8.257 -3.263 1.00 15.00 C ATOM 179 O LYS A 13 -3.480 9.050 -3.554 1.00 15.00 O ATOM 180 CB LYS A 13 -0.616 7.954 -1.732 1.00 15.00 C ATOM 181 CG LYS A 13 -0.206 7.320 -0.397 1.00 15.00 C ATOM 182 CD LYS A 13 0.597 8.333 0.422 1.00 15.00 C ATOM 183 CE LYS A 13 1.939 7.719 0.825 1.00 15.00 C ATOM 184 NZ LYS A 13 2.283 8.365 2.123 1.00 15.00 N ATOM 0 H LYS A 13 -3.456 6.991 -0.540 1.00 15.00 H new ATOM 0 HA LYS A 13 -2.489 8.977 -1.272 1.00 15.00 H new ATOM 0 HB2 LYS A 13 -0.258 7.341 -2.559 1.00 15.00 H new ATOM 0 HB3 LYS A 13 -0.149 8.933 -1.836 1.00 15.00 H new ATOM 0 HG2 LYS A 13 -1.091 7.008 0.157 1.00 15.00 H new ATOM 0 HG3 LYS A 13 0.390 6.425 -0.575 1.00 15.00 H new ATOM 0 HD2 LYS A 13 0.761 9.239 -0.161 1.00 15.00 H new ATOM 0 HD3 LYS A 13 0.037 8.623 1.311 1.00 15.00 H new ATOM 0 HE2 LYS A 13 1.862 6.637 0.931 1.00 15.00 H new ATOM 0 HE3 LYS A 13 2.704 7.913 0.073 1.00 15.00 H new ATOM 0 HZ1 LYS A 13 3.193 7.995 2.465 1.00 15.00 H new ATOM 0 HZ2 LYS A 13 2.356 9.394 1.990 1.00 15.00 H new ATOM 0 HZ3 LYS A 13 1.541 8.158 2.821 1.00 15.00 H new ATOM 198 N CYS A 14 -2.029 7.530 -4.184 1.00 15.00 N ATOM 199 CA CYS A 14 -2.441 7.674 -5.607 1.00 15.00 C ATOM 200 C CYS A 14 -2.620 6.306 -6.261 1.00 15.00 C ATOM 201 O CYS A 14 -3.468 6.119 -7.110 1.00 15.00 O ATOM 202 CB CYS A 14 -1.276 8.402 -6.270 1.00 15.00 C ATOM 203 SG CYS A 14 0.261 7.518 -5.895 1.00 15.00 S ATOM 0 H CYS A 14 -1.292 6.846 -4.011 1.00 15.00 H new ATOM 0 HA CYS A 14 -3.389 8.203 -5.703 1.00 15.00 H new ATOM 0 HB2 CYS A 14 -1.428 8.452 -7.348 1.00 15.00 H new ATOM 0 HB3 CYS A 14 -1.218 9.428 -5.908 1.00 15.00 H new ATOM 208 N ASN A 15 -1.808 5.357 -5.895 1.00 15.00 N ATOM 209 CA ASN A 15 -1.911 4.011 -6.522 1.00 15.00 C ATOM 210 C ASN A 15 -2.249 2.951 -5.470 1.00 15.00 C ATOM 211 O ASN A 15 -2.589 3.263 -4.346 1.00 15.00 O ATOM 212 CB ASN A 15 -0.525 3.747 -7.123 1.00 15.00 C ATOM 213 CG ASN A 15 0.050 5.043 -7.705 1.00 15.00 C ATOM 214 OD1 ASN A 15 -0.678 5.976 -7.980 1.00 15.00 O ATOM 215 ND2 ASN A 15 1.336 5.141 -7.903 1.00 15.00 N ATOM 0 H ASN A 15 -1.078 5.454 -5.190 1.00 15.00 H new ATOM 0 HA ASN A 15 -2.700 3.969 -7.273 1.00 15.00 H new ATOM 0 HB2 ASN A 15 0.144 3.355 -6.357 1.00 15.00 H new ATOM 0 HB3 ASN A 15 -0.596 2.989 -7.903 1.00 15.00 H new ATOM 0 HD21 ASN A 15 1.729 6.000 -8.288 1.00 15.00 H new ATOM 0 HD22 ASN A 15 1.949 4.359 -7.673 1.00 15.00 H new ATOM 222 N THR A 16 -2.159 1.701 -5.830 1.00 15.00 N ATOM 223 CA THR A 16 -2.474 0.618 -4.858 1.00 15.00 C ATOM 224 C THR A 16 -1.219 -0.220 -4.579 1.00 15.00 C ATOM 225 O THR A 16 -0.473 -0.549 -5.479 1.00 15.00 O ATOM 226 CB THR A 16 -3.562 -0.218 -5.547 1.00 15.00 C ATOM 227 OG1 THR A 16 -4.840 0.286 -5.184 1.00 15.00 O ATOM 228 CG2 THR A 16 -3.459 -1.687 -5.122 1.00 15.00 C ATOM 0 H THR A 16 -1.880 1.382 -6.758 1.00 15.00 H new ATOM 0 HA THR A 16 -2.810 0.999 -3.894 1.00 15.00 H new ATOM 0 HB THR A 16 -3.426 -0.153 -6.627 1.00 15.00 H new ATOM 0 HG1 THR A 16 -5.538 -0.244 -5.623 1.00 15.00 H new ATOM 0 HG21 THR A 16 -4.238 -2.265 -5.620 1.00 15.00 H new ATOM 0 HG22 THR A 16 -2.481 -2.079 -5.402 1.00 15.00 H new ATOM 0 HG23 THR A 16 -3.585 -1.763 -4.042 1.00 15.00 H new ATOM 236 N CYS A 17 -0.990 -0.575 -3.344 1.00 15.00 N ATOM 237 CA CYS A 17 0.212 -1.396 -3.014 1.00 15.00 C ATOM 238 C CYS A 17 -0.208 -2.811 -2.604 1.00 15.00 C ATOM 239 O CYS A 17 -0.939 -3.004 -1.654 1.00 15.00 O ATOM 240 CB CYS A 17 0.881 -0.669 -1.847 1.00 15.00 C ATOM 241 SG CYS A 17 2.122 0.482 -2.489 1.00 15.00 S ATOM 0 H CYS A 17 -1.582 -0.333 -2.549 1.00 15.00 H new ATOM 0 HA CYS A 17 0.886 -1.503 -3.864 1.00 15.00 H new ATOM 0 HB2 CYS A 17 0.135 -0.129 -1.265 1.00 15.00 H new ATOM 0 HB3 CYS A 17 1.349 -1.389 -1.176 1.00 15.00 H new ATOM 246 N ARG A 18 0.251 -3.800 -3.324 1.00 15.00 N ATOM 247 CA ARG A 18 -0.113 -5.213 -3.000 1.00 15.00 C ATOM 248 C ARG A 18 0.332 -5.584 -1.583 1.00 15.00 C ATOM 249 O ARG A 18 -0.124 -6.555 -1.009 1.00 15.00 O ATOM 250 CB ARG A 18 0.656 -6.046 -4.021 1.00 15.00 C ATOM 251 CG ARG A 18 0.504 -7.528 -3.685 1.00 15.00 C ATOM 252 CD ARG A 18 -0.982 -7.881 -3.587 1.00 15.00 C ATOM 253 NE ARG A 18 -1.024 -9.369 -3.595 1.00 15.00 N ATOM 254 CZ ARG A 18 -1.809 -10.005 -2.770 1.00 15.00 C ATOM 255 NH1 ARG A 18 -3.032 -9.591 -2.579 1.00 15.00 N ATOM 256 NH2 ARG A 18 -1.372 -11.057 -2.132 1.00 15.00 N ATOM 0 H ARG A 18 0.867 -3.690 -4.129 1.00 15.00 H new ATOM 0 HA ARG A 18 -1.190 -5.376 -3.041 1.00 15.00 H new ATOM 0 HB2 ARG A 18 0.280 -5.849 -5.025 1.00 15.00 H new ATOM 0 HB3 ARG A 18 1.710 -5.767 -4.015 1.00 15.00 H new ATOM 0 HG2 ARG A 18 0.983 -8.136 -4.452 1.00 15.00 H new ATOM 0 HG3 ARG A 18 1.004 -7.751 -2.743 1.00 15.00 H new ATOM 0 HD2 ARG A 18 -1.424 -7.478 -2.676 1.00 15.00 H new ATOM 0 HD3 ARG A 18 -1.543 -7.465 -4.424 1.00 15.00 H new ATOM 0 HE ARG A 18 -0.438 -9.892 -4.246 1.00 15.00 H new ATOM 0 HH11 ARG A 18 -3.375 -8.769 -3.075 1.00 15.00 H new ATOM 0 HH12 ARG A 18 -3.644 -10.090 -1.933 1.00 15.00 H new ATOM 0 HH21 ARG A 18 -0.416 -11.382 -2.279 1.00 15.00 H new ATOM 0 HH22 ARG A 18 -1.986 -11.554 -1.487 1.00 15.00 H new ATOM 270 N CYS A 19 1.231 -4.830 -1.025 1.00 15.00 N ATOM 271 CA CYS A 19 1.730 -5.135 0.345 1.00 15.00 C ATOM 272 C CYS A 19 2.573 -6.415 0.320 1.00 15.00 C ATOM 273 O CYS A 19 2.060 -7.508 0.186 1.00 15.00 O ATOM 274 CB CYS A 19 0.482 -5.313 1.208 1.00 15.00 C ATOM 275 SG CYS A 19 0.613 -4.223 2.646 1.00 15.00 S ATOM 0 H CYS A 19 1.647 -4.007 -1.461 1.00 15.00 H new ATOM 0 HA CYS A 19 2.368 -4.344 0.738 1.00 15.00 H new ATOM 0 HB2 CYS A 19 -0.413 -5.074 0.633 1.00 15.00 H new ATOM 0 HB3 CYS A 19 0.388 -6.351 1.528 1.00 15.00 H new ATOM 280 N GLY A 20 3.868 -6.278 0.433 1.00 15.00 N ATOM 281 CA GLY A 20 4.760 -7.473 0.402 1.00 15.00 C ATOM 282 C GLY A 20 4.386 -8.440 1.527 1.00 15.00 C ATOM 283 O GLY A 20 3.291 -8.407 2.051 1.00 15.00 O ATOM 0 H GLY A 20 4.348 -5.385 0.546 1.00 15.00 H new ATOM 0 HA2 GLY A 20 4.675 -7.975 -0.562 1.00 15.00 H new ATOM 0 HA3 GLY A 20 5.799 -7.163 0.509 1.00 15.00 H new ATOM 287 N SER A 21 5.291 -9.305 1.897 1.00 15.00 N ATOM 288 CA SER A 21 4.993 -10.282 2.983 1.00 15.00 C ATOM 289 C SER A 21 5.558 -9.788 4.317 1.00 15.00 C ATOM 290 O SER A 21 5.313 -10.366 5.357 1.00 15.00 O ATOM 291 CB SER A 21 5.688 -11.572 2.552 1.00 15.00 C ATOM 292 OG SER A 21 5.465 -12.577 3.532 1.00 15.00 O ATOM 0 H SER A 21 6.225 -9.377 1.494 1.00 15.00 H new ATOM 0 HA SER A 21 3.922 -10.422 3.128 1.00 15.00 H new ATOM 0 HB2 SER A 21 5.305 -11.899 1.585 1.00 15.00 H new ATOM 0 HB3 SER A 21 6.757 -11.399 2.429 1.00 15.00 H new ATOM 0 HG SER A 21 5.226 -12.156 4.384 1.00 15.00 H new ATOM 298 N ASP A 22 6.316 -8.726 4.296 1.00 15.00 N ATOM 299 CA ASP A 22 6.899 -8.199 5.564 1.00 15.00 C ATOM 300 C ASP A 22 5.870 -7.344 6.312 1.00 15.00 C ATOM 301 O ASP A 22 5.987 -7.113 7.500 1.00 15.00 O ATOM 302 CB ASP A 22 8.087 -7.345 5.124 1.00 15.00 C ATOM 303 CG ASP A 22 9.149 -8.241 4.482 1.00 15.00 C ATOM 304 OD1 ASP A 22 8.942 -9.443 4.451 1.00 15.00 O ATOM 305 OD2 ASP A 22 10.151 -7.709 4.033 1.00 15.00 O ATOM 0 H ASP A 22 6.557 -8.200 3.456 1.00 15.00 H new ATOM 0 HA ASP A 22 7.197 -8.997 6.244 1.00 15.00 H new ATOM 0 HB2 ASP A 22 7.759 -6.585 4.414 1.00 15.00 H new ATOM 0 HB3 ASP A 22 8.509 -6.820 5.981 1.00 15.00 H new ATOM 310 N GLY A 23 4.865 -6.872 5.627 1.00 15.00 N ATOM 311 CA GLY A 23 3.834 -6.032 6.300 1.00 15.00 C ATOM 312 C GLY A 23 4.353 -4.599 6.439 1.00 15.00 C ATOM 313 O GLY A 23 3.646 -3.713 6.876 1.00 15.00 O ATOM 0 H GLY A 23 4.713 -7.031 4.631 1.00 15.00 H new ATOM 0 HA2 GLY A 23 2.909 -6.041 5.723 1.00 15.00 H new ATOM 0 HA3 GLY A 23 3.600 -6.442 7.282 1.00 15.00 H new ATOM 317 N LYS A 24 5.582 -4.363 6.069 1.00 15.00 N ATOM 318 CA LYS A 24 6.145 -2.987 6.178 1.00 15.00 C ATOM 319 C LYS A 24 6.843 -2.598 4.872 1.00 15.00 C ATOM 320 O LYS A 24 7.597 -1.645 4.820 1.00 15.00 O ATOM 321 CB LYS A 24 7.153 -3.061 7.325 1.00 15.00 C ATOM 322 CG LYS A 24 7.673 -1.658 7.638 1.00 15.00 C ATOM 323 CD LYS A 24 7.567 -1.397 9.141 1.00 15.00 C ATOM 324 CE LYS A 24 6.100 -1.180 9.519 1.00 15.00 C ATOM 325 NZ LYS A 24 5.630 -0.085 8.625 1.00 15.00 N ATOM 0 H LYS A 24 6.221 -5.064 5.695 1.00 15.00 H new ATOM 0 HA LYS A 24 5.375 -2.238 6.362 1.00 15.00 H new ATOM 0 HB2 LYS A 24 6.683 -3.492 8.209 1.00 15.00 H new ATOM 0 HB3 LYS A 24 7.981 -3.715 7.054 1.00 15.00 H new ATOM 0 HG2 LYS A 24 8.709 -1.562 7.314 1.00 15.00 H new ATOM 0 HG3 LYS A 24 7.097 -0.914 7.088 1.00 15.00 H new ATOM 0 HD2 LYS A 24 7.976 -2.241 9.697 1.00 15.00 H new ATOM 0 HD3 LYS A 24 8.157 -0.521 9.411 1.00 15.00 H new ATOM 0 HE2 LYS A 24 5.516 -2.088 9.371 1.00 15.00 H new ATOM 0 HE3 LYS A 24 5.999 -0.903 10.569 1.00 15.00 H new ATOM 0 HZ1 LYS A 24 4.885 0.459 9.105 1.00 15.00 H new ATOM 0 HZ2 LYS A 24 6.427 0.544 8.398 1.00 15.00 H new ATOM 0 HZ3 LYS A 24 5.250 -0.493 7.747 1.00 15.00 H new ATOM 339 N SER A 25 6.599 -3.327 3.818 1.00 15.00 N ATOM 340 CA SER A 25 7.250 -2.998 2.516 1.00 15.00 C ATOM 341 C SER A 25 6.437 -3.582 1.359 1.00 15.00 C ATOM 342 O SER A 25 5.975 -4.704 1.415 1.00 15.00 O ATOM 343 CB SER A 25 8.628 -3.652 2.587 1.00 15.00 C ATOM 344 OG SER A 25 8.980 -3.859 3.948 1.00 15.00 O ATOM 0 H SER A 25 5.978 -4.136 3.801 1.00 15.00 H new ATOM 0 HA SER A 25 7.318 -1.923 2.346 1.00 15.00 H new ATOM 0 HB2 SER A 25 8.620 -4.602 2.053 1.00 15.00 H new ATOM 0 HB3 SER A 25 9.369 -3.019 2.100 1.00 15.00 H new ATOM 0 HG SER A 25 9.864 -4.280 3.997 1.00 15.00 H new ATOM 350 N ALA A 26 6.257 -2.829 0.309 1.00 15.00 N ATOM 351 CA ALA A 26 5.471 -3.346 -0.848 1.00 15.00 C ATOM 352 C ALA A 26 5.699 -2.478 -2.083 1.00 15.00 C ATOM 353 O ALA A 26 6.532 -1.593 -2.091 1.00 15.00 O ATOM 354 CB ALA A 26 4.014 -3.256 -0.404 1.00 15.00 C ATOM 0 H ALA A 26 6.619 -1.881 0.202 1.00 15.00 H new ATOM 0 HA ALA A 26 5.761 -4.362 -1.117 1.00 15.00 H new ATOM 0 HB1 ALA A 26 3.367 -3.619 -1.203 1.00 15.00 H new ATOM 0 HB2 ALA A 26 3.867 -3.866 0.488 1.00 15.00 H new ATOM 0 HB3 ALA A 26 3.766 -2.219 -0.179 1.00 15.00 H new ATOM 360 N ALA A 27 4.954 -2.721 -3.127 1.00 15.00 N ATOM 361 CA ALA A 27 5.117 -1.908 -4.363 1.00 15.00 C ATOM 362 C ALA A 27 3.752 -1.417 -4.839 1.00 15.00 C ATOM 363 O ALA A 27 2.751 -2.084 -4.671 1.00 15.00 O ATOM 364 CB ALA A 27 5.727 -2.857 -5.391 1.00 15.00 C ATOM 0 H ALA A 27 4.240 -3.448 -3.176 1.00 15.00 H new ATOM 0 HA ALA A 27 5.743 -1.030 -4.202 1.00 15.00 H new ATOM 0 HB1 ALA A 27 5.877 -2.327 -6.332 1.00 15.00 H new ATOM 0 HB2 ALA A 27 6.686 -3.223 -5.024 1.00 15.00 H new ATOM 0 HB3 ALA A 27 5.055 -3.699 -5.553 1.00 15.00 H new ATOM 370 N CYS A 28 3.698 -0.259 -5.430 1.00 15.00 N ATOM 371 CA CYS A 28 2.388 0.257 -5.911 1.00 15.00 C ATOM 372 C CYS A 28 2.384 0.347 -7.439 1.00 15.00 C ATOM 373 O CYS A 28 3.415 0.511 -8.059 1.00 15.00 O ATOM 374 CB CYS A 28 2.256 1.645 -5.283 1.00 15.00 C ATOM 375 SG CYS A 28 1.124 1.565 -3.872 1.00 15.00 S ATOM 0 H CYS A 28 4.498 0.350 -5.601 1.00 15.00 H new ATOM 0 HA CYS A 28 1.558 -0.393 -5.634 1.00 15.00 H new ATOM 0 HB2 CYS A 28 3.233 2.004 -4.959 1.00 15.00 H new ATOM 0 HB3 CYS A 28 1.884 2.356 -6.021 1.00 15.00 H new ATOM 380 N THR A 29 1.235 0.234 -8.052 1.00 15.00 N ATOM 381 CA THR A 29 1.176 0.310 -9.542 1.00 15.00 C ATOM 382 C THR A 29 1.903 1.569 -10.039 1.00 15.00 C ATOM 383 O THR A 29 3.116 1.616 -10.069 1.00 15.00 O ATOM 384 CB THR A 29 -0.315 0.362 -9.884 1.00 15.00 C ATOM 385 OG1 THR A 29 -0.965 1.294 -9.030 1.00 15.00 O ATOM 386 CG2 THR A 29 -0.934 -1.023 -9.691 1.00 15.00 C ATOM 0 H THR A 29 0.338 0.093 -7.588 1.00 15.00 H new ATOM 0 HA THR A 29 1.664 -0.539 -10.019 1.00 15.00 H new ATOM 0 HB THR A 29 -0.437 0.672 -10.922 1.00 15.00 H new ATOM 0 HG1 THR A 29 -1.919 1.329 -9.250 1.00 15.00 H new ATOM 0 HG21 THR A 29 -1.996 -0.984 -9.935 1.00 15.00 H new ATOM 0 HG22 THR A 29 -0.437 -1.738 -10.346 1.00 15.00 H new ATOM 0 HG23 THR A 29 -0.811 -1.335 -8.654 1.00 15.00 H new ATOM 394 N ARG A 30 1.183 2.592 -10.428 1.00 15.00 N ATOM 395 CA ARG A 30 1.861 3.830 -10.915 1.00 15.00 C ATOM 396 C ARG A 30 0.832 4.898 -11.301 1.00 15.00 C ATOM 397 O ARG A 30 1.036 5.656 -12.229 1.00 15.00 O ATOM 398 CB ARG A 30 2.658 3.394 -12.146 1.00 15.00 C ATOM 399 CG ARG A 30 1.698 2.870 -13.216 1.00 15.00 C ATOM 400 CD ARG A 30 2.015 1.402 -13.509 1.00 15.00 C ATOM 401 NE ARG A 30 1.919 1.277 -14.991 1.00 15.00 N ATOM 402 CZ ARG A 30 2.794 0.562 -15.643 1.00 15.00 C ATOM 403 NH1 ARG A 30 4.070 0.763 -15.457 1.00 15.00 N ATOM 404 NH2 ARG A 30 2.392 -0.356 -16.479 1.00 15.00 N ATOM 0 H ARG A 30 0.163 2.623 -10.429 1.00 15.00 H new ATOM 0 HA ARG A 30 2.497 4.269 -10.146 1.00 15.00 H new ATOM 0 HB2 ARG A 30 3.232 4.234 -12.537 1.00 15.00 H new ATOM 0 HB3 ARG A 30 3.374 2.619 -11.873 1.00 15.00 H new ATOM 0 HG2 ARG A 30 0.667 2.970 -12.876 1.00 15.00 H new ATOM 0 HG3 ARG A 30 1.792 3.462 -14.126 1.00 15.00 H new ATOM 0 HD2 ARG A 30 3.010 1.134 -13.154 1.00 15.00 H new ATOM 0 HD3 ARG A 30 1.309 0.738 -13.010 1.00 15.00 H new ATOM 0 HE ARG A 30 1.169 1.750 -15.495 1.00 15.00 H new ATOM 0 HH11 ARG A 30 4.383 1.479 -14.802 1.00 15.00 H new ATOM 0 HH12 ARG A 30 4.754 0.204 -15.967 1.00 15.00 H new ATOM 0 HH21 ARG A 30 1.395 -0.514 -16.622 1.00 15.00 H new ATOM 0 HH22 ARG A 30 3.075 -0.916 -16.989 1.00 15.00 H new ATOM 418 N MET A 31 -0.271 4.967 -10.607 1.00 15.00 N ATOM 419 CA MET A 31 -1.298 5.990 -10.954 1.00 15.00 C ATOM 420 C MET A 31 -0.677 7.399 -10.943 1.00 15.00 C ATOM 421 O MET A 31 -0.302 7.907 -11.980 1.00 15.00 O ATOM 422 CB MET A 31 -2.398 5.843 -9.895 1.00 15.00 C ATOM 423 CG MET A 31 -3.767 5.963 -10.568 1.00 15.00 C ATOM 424 SD MET A 31 -4.074 4.501 -11.588 1.00 15.00 S ATOM 425 CE MET A 31 -5.784 4.895 -12.030 1.00 15.00 C ATOM 0 H MET A 31 -0.505 4.363 -9.819 1.00 15.00 H new ATOM 0 HA MET A 31 -1.702 5.847 -11.956 1.00 15.00 H new ATOM 0 HB2 MET A 31 -2.310 4.879 -9.394 1.00 15.00 H new ATOM 0 HB3 MET A 31 -2.287 6.612 -9.130 1.00 15.00 H new ATOM 0 HG2 MET A 31 -4.547 6.062 -9.813 1.00 15.00 H new ATOM 0 HG3 MET A 31 -3.803 6.862 -11.183 1.00 15.00 H new ATOM 0 HE1 MET A 31 -6.184 4.110 -12.672 1.00 15.00 H new ATOM 0 HE2 MET A 31 -6.387 4.966 -11.125 1.00 15.00 H new ATOM 0 HE3 MET A 31 -5.813 5.847 -12.560 1.00 15.00 H new ATOM 435 N ALA A 32 -0.552 8.030 -9.789 1.00 15.00 N ATOM 436 CA ALA A 32 0.053 9.408 -9.732 1.00 15.00 C ATOM 437 C ALA A 32 -0.370 10.126 -8.447 1.00 15.00 C ATOM 438 O ALA A 32 -1.542 10.317 -8.193 1.00 15.00 O ATOM 439 CB ALA A 32 -0.505 10.164 -10.937 1.00 15.00 C ATOM 0 H ALA A 32 -0.842 7.650 -8.888 1.00 15.00 H new ATOM 0 HA ALA A 32 1.142 9.357 -9.745 1.00 15.00 H new ATOM 0 HB1 ALA A 32 -0.101 11.176 -10.951 1.00 15.00 H new ATOM 0 HB2 ALA A 32 -0.221 9.647 -11.854 1.00 15.00 H new ATOM 0 HB3 ALA A 32 -1.592 10.208 -10.867 1.00 15.00 H new ATOM 445 N CYS A 33 0.568 10.535 -7.639 1.00 15.00 N ATOM 446 CA CYS A 33 0.199 11.247 -6.376 1.00 15.00 C ATOM 447 C CYS A 33 0.804 12.654 -6.374 1.00 15.00 C ATOM 448 O CYS A 33 1.627 12.979 -7.206 1.00 15.00 O ATOM 449 CB CYS A 33 0.760 10.425 -5.195 1.00 15.00 C ATOM 450 SG CYS A 33 1.671 8.957 -5.761 1.00 15.00 S ATOM 0 H CYS A 33 1.568 10.410 -7.794 1.00 15.00 H new ATOM 0 HA CYS A 33 -0.883 11.343 -6.292 1.00 15.00 H new ATOM 0 HB2 CYS A 33 1.420 11.053 -4.597 1.00 15.00 H new ATOM 0 HB3 CYS A 33 -0.060 10.116 -4.547 1.00 15.00 H new