USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 185 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 NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 29 VAL C :(NH2R) USER MOD Set 1.1: A 20 ASN : amide:sc= -0.726 K(o=0.19,f=-7!) USER MOD Set 1.2: A 21 LYS NZ :NH3+ -132:sc= 0.918 (180deg=-0.811) USER MOD Set 2.1: A 16 THR OG1 : rot 61:sc= 0.0819 USER MOD Set 2.2: A 18 SER OG : rot -136:sc= 1.01 USER MOD Set 2.3: A 23 THR OG1 : rot -103:sc= 1.16 USER MOD Single : A 1 CYS N :NH3+ 126:sc= -0.0284 (180deg=-0.263) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.00408 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= 1.1 K(o=1.1,f=-0.16) USER MOD Single : A 12 THR OG1 : rot -64:sc= 1.29 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 ASN : amide:sc= -0.0447 K(o=-0.045,f=-0.9) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.439 -0.063 -4.340 1.00 0.00 N ATOM 2 CA CYS A 1 3.123 -1.416 -3.906 1.00 0.00 C ATOM 3 C CYS A 1 2.055 -2.036 -4.800 1.00 0.00 C ATOM 4 O CYS A 1 2.125 -3.208 -5.160 1.00 0.00 O ATOM 5 CB CYS A 1 2.654 -1.374 -2.462 1.00 0.00 C ATOM 6 SG CYS A 1 3.719 -0.357 -1.382 1.00 0.00 S ATOM 0 H1 CYS A 1 3.333 0.592 -3.539 1.00 0.00 H new ATOM 0 H3 CYS A 1 2.791 0.217 -5.104 1.00 0.00 H new ATOM 0 HA CYS A 1 4.016 -2.037 -3.981 1.00 0.00 H new ATOM 0 HB2 CYS A 1 1.637 -0.983 -2.429 1.00 0.00 H new ATOM 0 HB3 CYS A 1 2.617 -2.390 -2.070 1.00 0.00 H new ATOM 11 N GLY A 2 1.077 -1.221 -5.165 1.00 0.00 N ATOM 12 CA GLY A 2 0.006 -1.665 -6.035 1.00 0.00 C ATOM 13 C GLY A 2 -1.106 -2.402 -5.311 1.00 0.00 C ATOM 14 O GLY A 2 -2.283 -2.217 -5.631 1.00 0.00 O ATOM 0 H GLY A 2 1.006 -0.247 -4.870 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -0.417 -0.800 -6.546 1.00 0.00 H new ATOM 0 HA3 GLY A 2 0.421 -2.317 -6.803 1.00 0.00 H new ATOM 18 N GLU A 3 -0.736 -3.243 -4.353 1.00 0.00 N ATOM 19 CA GLU A 3 -1.708 -4.026 -3.591 1.00 0.00 C ATOM 20 C GLU A 3 -2.698 -3.146 -2.842 1.00 0.00 C ATOM 21 O GLU A 3 -2.476 -1.946 -2.649 1.00 0.00 O ATOM 22 CB GLU A 3 -1.020 -4.948 -2.596 1.00 0.00 C ATOM 23 CG GLU A 3 -0.175 -6.038 -3.229 1.00 0.00 C ATOM 24 CD GLU A 3 0.259 -7.076 -2.214 1.00 0.00 C ATOM 25 OE1 GLU A 3 -0.626 -7.730 -1.623 1.00 0.00 O ATOM 26 OE2 GLU A 3 1.478 -7.223 -1.992 1.00 0.00 O ATOM 0 H GLU A 3 0.234 -3.402 -4.082 1.00 0.00 H new ATOM 0 HA GLU A 3 -2.254 -4.620 -4.323 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -0.387 -4.348 -1.942 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -1.778 -5.413 -1.966 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -0.743 -6.522 -4.024 1.00 0.00 H new ATOM 0 HG3 GLU A 3 0.705 -5.592 -3.692 1.00 0.00 H new ATOM 33 N THR A 4 -3.792 -3.762 -2.430 1.00 0.00 N ATOM 34 CA THR A 4 -4.841 -3.100 -1.711 1.00 0.00 C ATOM 35 C THR A 4 -4.910 -3.604 -0.275 1.00 0.00 C ATOM 36 O THR A 4 -4.579 -4.758 -0.001 1.00 0.00 O ATOM 37 CB THR A 4 -6.180 -3.393 -2.377 1.00 0.00 C ATOM 38 OG1 THR A 4 -6.324 -4.807 -2.569 1.00 0.00 O ATOM 39 CG2 THR A 4 -6.309 -2.681 -3.713 1.00 0.00 C ATOM 0 H THR A 4 -3.970 -4.753 -2.594 1.00 0.00 H new ATOM 0 HA THR A 4 -4.632 -2.030 -1.715 1.00 0.00 H new ATOM 0 HB THR A 4 -6.969 -3.023 -1.722 1.00 0.00 H new ATOM 0 HG1 THR A 4 -7.186 -4.993 -2.996 1.00 0.00 H new ATOM 0 HG21 THR A 4 -7.277 -2.914 -4.158 1.00 0.00 H new ATOM 0 HG22 THR A 4 -6.229 -1.605 -3.561 1.00 0.00 H new ATOM 0 HG23 THR A 4 -5.514 -3.013 -4.380 1.00 0.00 H new ATOM 47 N CYS A 5 -5.375 -2.763 0.631 1.00 0.00 N ATOM 48 CA CYS A 5 -5.514 -3.168 2.022 1.00 0.00 C ATOM 49 C CYS A 5 -6.940 -3.619 2.306 1.00 0.00 C ATOM 50 O CYS A 5 -7.886 -2.834 2.237 1.00 0.00 O ATOM 51 CB CYS A 5 -5.071 -2.061 2.981 1.00 0.00 C ATOM 52 SG CYS A 5 -5.461 -0.365 2.464 1.00 0.00 S ATOM 0 H CYS A 5 -5.661 -1.804 0.434 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.851 -4.016 2.193 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.534 -2.240 3.951 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.993 -2.139 3.123 1.00 0.00 H new ATOM 57 N VAL A 6 -7.078 -4.900 2.623 1.00 0.00 N ATOM 58 CA VAL A 6 -8.372 -5.501 2.915 1.00 0.00 C ATOM 59 C VAL A 6 -8.705 -5.334 4.391 1.00 0.00 C ATOM 60 O VAL A 6 -8.958 -6.295 5.114 1.00 0.00 O ATOM 61 CB VAL A 6 -8.404 -7.000 2.534 1.00 0.00 C ATOM 62 CG1 VAL A 6 -9.835 -7.523 2.495 1.00 0.00 C ATOM 63 CG2 VAL A 6 -7.716 -7.229 1.195 1.00 0.00 C ATOM 0 H VAL A 6 -6.296 -5.551 2.685 1.00 0.00 H new ATOM 0 HA VAL A 6 -9.120 -4.986 2.312 1.00 0.00 H new ATOM 0 HB VAL A 6 -7.861 -7.553 3.300 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -9.829 -8.579 2.225 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -10.293 -7.402 3.477 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -10.407 -6.962 1.756 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.749 -8.290 0.945 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -8.228 -6.658 0.421 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.678 -6.904 1.259 1.00 0.00 H new ATOM 73 N GLY A 7 -8.675 -4.093 4.827 1.00 0.00 N ATOM 74 CA GLY A 7 -8.954 -3.784 6.213 1.00 0.00 C ATOM 75 C GLY A 7 -7.749 -3.196 6.902 1.00 0.00 C ATOM 76 O GLY A 7 -7.431 -3.550 8.035 1.00 0.00 O ATOM 0 H GLY A 7 -8.461 -3.284 4.244 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -9.786 -3.082 6.270 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.266 -4.690 6.733 1.00 0.00 H new ATOM 80 N GLY A 8 -7.074 -2.293 6.203 1.00 0.00 N ATOM 81 CA GLY A 8 -5.894 -1.655 6.748 1.00 0.00 C ATOM 82 C GLY A 8 -4.720 -2.605 6.867 1.00 0.00 C ATOM 83 O GLY A 8 -3.868 -2.442 7.739 1.00 0.00 O ATOM 0 H GLY A 8 -7.326 -1.990 5.262 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.614 -0.815 6.113 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.128 -1.247 7.731 1.00 0.00 H new ATOM 87 N THR A 9 -4.661 -3.586 5.978 1.00 0.00 N ATOM 88 CA THR A 9 -3.575 -4.547 5.984 1.00 0.00 C ATOM 89 C THR A 9 -2.982 -4.669 4.598 1.00 0.00 C ATOM 90 O THR A 9 -3.702 -4.657 3.607 1.00 0.00 O ATOM 91 CB THR A 9 -4.036 -5.932 6.455 1.00 0.00 C ATOM 92 OG1 THR A 9 -5.261 -6.287 5.797 1.00 0.00 O ATOM 93 CG2 THR A 9 -4.230 -5.969 7.964 1.00 0.00 C ATOM 0 H THR A 9 -5.354 -3.735 5.244 1.00 0.00 H new ATOM 0 HA THR A 9 -2.824 -4.181 6.684 1.00 0.00 H new ATOM 0 HB THR A 9 -3.260 -6.652 6.197 1.00 0.00 H new ATOM 0 HG1 THR A 9 -5.550 -7.173 6.100 1.00 0.00 H new ATOM 0 HG21 THR A 9 -4.557 -6.964 8.265 1.00 0.00 H new ATOM 0 HG22 THR A 9 -3.288 -5.732 8.458 1.00 0.00 H new ATOM 0 HG23 THR A 9 -4.985 -5.237 8.252 1.00 0.00 H new ATOM 101 N CYS A 10 -1.675 -4.771 4.528 1.00 0.00 N ATOM 102 CA CYS A 10 -0.998 -4.869 3.255 1.00 0.00 C ATOM 103 C CYS A 10 0.073 -5.951 3.288 1.00 0.00 C ATOM 104 O CYS A 10 0.860 -6.026 4.232 1.00 0.00 O ATOM 105 CB CYS A 10 -0.408 -3.507 2.894 1.00 0.00 C ATOM 106 SG CYS A 10 -1.643 -2.314 2.302 1.00 0.00 S ATOM 0 H CYS A 10 -1.058 -4.788 5.340 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.715 -5.156 2.486 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.094 -3.094 3.769 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.352 -3.642 2.125 1.00 0.00 H new ATOM 111 N ASN A 11 0.072 -6.797 2.263 1.00 0.00 N ATOM 112 CA ASN A 11 1.021 -7.902 2.167 1.00 0.00 C ATOM 113 C ASN A 11 2.412 -7.406 1.813 1.00 0.00 C ATOM 114 O ASN A 11 3.413 -7.959 2.272 1.00 0.00 O ATOM 115 CB ASN A 11 0.569 -8.920 1.118 1.00 0.00 C ATOM 116 CG ASN A 11 -0.850 -9.408 1.338 1.00 0.00 C ATOM 117 OD1 ASN A 11 -1.170 -9.998 2.370 1.00 0.00 O ATOM 118 ND2 ASN A 11 -1.710 -9.159 0.363 1.00 0.00 N ATOM 0 H ASN A 11 -0.581 -6.738 1.481 1.00 0.00 H new ATOM 0 HA ASN A 11 1.055 -8.382 3.145 1.00 0.00 H new ATOM 0 HB2 ASN A 11 0.643 -8.470 0.128 1.00 0.00 H new ATOM 0 HB3 ASN A 11 1.247 -9.773 1.132 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -2.681 -9.459 0.450 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -1.402 -8.667 -0.476 1.00 0.00 H new ATOM 125 N THR A 12 2.469 -6.373 0.986 1.00 0.00 N ATOM 126 CA THR A 12 3.725 -5.809 0.556 1.00 0.00 C ATOM 127 C THR A 12 4.506 -5.274 1.756 1.00 0.00 C ATOM 128 O THR A 12 4.014 -4.426 2.512 1.00 0.00 O ATOM 129 CB THR A 12 3.473 -4.683 -0.444 1.00 0.00 C ATOM 130 OG1 THR A 12 2.246 -4.910 -1.150 1.00 0.00 O ATOM 131 CG2 THR A 12 4.622 -4.571 -1.438 1.00 0.00 C ATOM 0 H THR A 12 1.647 -5.909 0.600 1.00 0.00 H new ATOM 0 HA THR A 12 4.314 -6.590 0.076 1.00 0.00 H new ATOM 0 HB THR A 12 3.401 -3.749 0.113 1.00 0.00 H new ATOM 0 HG1 THR A 12 2.326 -5.723 -1.691 1.00 0.00 H new ATOM 0 HG21 THR A 12 4.419 -3.762 -2.140 1.00 0.00 H new ATOM 0 HG22 THR A 12 5.548 -4.362 -0.902 1.00 0.00 H new ATOM 0 HG23 THR A 12 4.723 -5.509 -1.985 1.00 0.00 H new ATOM 139 N PRO A 13 5.728 -5.786 1.964 1.00 0.00 N ATOM 140 CA PRO A 13 6.573 -5.396 3.090 1.00 0.00 C ATOM 141 C PRO A 13 6.837 -3.900 3.163 1.00 0.00 C ATOM 142 O PRO A 13 7.320 -3.280 2.214 1.00 0.00 O ATOM 143 CB PRO A 13 7.883 -6.161 2.863 1.00 0.00 C ATOM 144 CG PRO A 13 7.823 -6.649 1.453 1.00 0.00 C ATOM 145 CD PRO A 13 6.367 -6.817 1.135 1.00 0.00 C ATOM 0 HA PRO A 13 6.085 -5.633 4.036 1.00 0.00 H new ATOM 0 HB2 PRO A 13 8.747 -5.514 3.018 1.00 0.00 H new ATOM 0 HB3 PRO A 13 7.978 -6.992 3.562 1.00 0.00 H new ATOM 0 HG2 PRO A 13 8.291 -5.937 0.773 1.00 0.00 H new ATOM 0 HG3 PRO A 13 8.358 -7.593 1.344 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.165 -6.665 0.075 1.00 0.00 H new ATOM 0 HD3 PRO A 13 6.011 -7.816 1.387 1.00 0.00 H new ATOM 153 N GLY A 14 6.525 -3.339 4.321 1.00 0.00 N ATOM 154 CA GLY A 14 6.734 -1.929 4.560 1.00 0.00 C ATOM 155 C GLY A 14 5.717 -1.039 3.874 1.00 0.00 C ATOM 156 O GLY A 14 5.872 0.183 3.872 1.00 0.00 O ATOM 0 H GLY A 14 6.124 -3.846 5.110 1.00 0.00 H new ATOM 0 HA2 GLY A 14 6.702 -1.743 5.633 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.732 -1.655 4.219 1.00 0.00 H new ATOM 160 N CYS A 15 4.676 -1.620 3.295 1.00 0.00 N ATOM 161 CA CYS A 15 3.667 -0.807 2.630 1.00 0.00 C ATOM 162 C CYS A 15 2.520 -0.477 3.570 1.00 0.00 C ATOM 163 O CYS A 15 1.798 -1.361 4.031 1.00 0.00 O ATOM 164 CB CYS A 15 3.133 -1.484 1.369 1.00 0.00 C ATOM 165 SG CYS A 15 4.371 -1.641 0.046 1.00 0.00 S ATOM 0 H CYS A 15 4.509 -2.626 3.271 1.00 0.00 H new ATOM 0 HA CYS A 15 4.155 0.122 2.334 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.763 -2.476 1.628 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.283 -0.915 0.994 1.00 0.00 H new ATOM 170 N THR A 16 2.348 0.807 3.833 1.00 0.00 N ATOM 171 CA THR A 16 1.284 1.279 4.691 1.00 0.00 C ATOM 172 C THR A 16 -0.015 1.369 3.905 1.00 0.00 C ATOM 173 O THR A 16 -0.014 1.800 2.750 1.00 0.00 O ATOM 174 CB THR A 16 1.632 2.657 5.285 1.00 0.00 C ATOM 175 OG1 THR A 16 2.297 3.461 4.299 1.00 0.00 O ATOM 176 CG2 THR A 16 2.522 2.509 6.511 1.00 0.00 C ATOM 0 H THR A 16 2.942 1.547 3.457 1.00 0.00 H new ATOM 0 HA THR A 16 1.162 0.570 5.510 1.00 0.00 H new ATOM 0 HB THR A 16 0.705 3.144 5.586 1.00 0.00 H new ATOM 0 HG1 THR A 16 1.704 3.593 3.530 1.00 0.00 H new ATOM 0 HG21 THR A 16 2.754 3.495 6.913 1.00 0.00 H new ATOM 0 HG22 THR A 16 2.003 1.921 7.268 1.00 0.00 H new ATOM 0 HG23 THR A 16 3.447 2.004 6.231 1.00 0.00 H new ATOM 184 N CYS A 17 -1.116 0.958 4.516 1.00 0.00 N ATOM 185 CA CYS A 17 -2.405 1.004 3.846 1.00 0.00 C ATOM 186 C CYS A 17 -2.805 2.450 3.559 1.00 0.00 C ATOM 187 O CYS A 17 -2.663 3.327 4.413 1.00 0.00 O ATOM 188 CB CYS A 17 -3.484 0.322 4.696 1.00 0.00 C ATOM 189 SG CYS A 17 -5.204 0.691 4.181 1.00 0.00 S ATOM 0 H CYS A 17 -1.143 0.592 5.468 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.315 0.467 2.902 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.330 -0.756 4.658 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.356 0.626 5.735 1.00 0.00 H new ATOM 194 N SER A 18 -3.299 2.692 2.360 1.00 0.00 N ATOM 195 CA SER A 18 -3.729 4.017 1.953 1.00 0.00 C ATOM 196 C SER A 18 -4.998 3.889 1.116 1.00 0.00 C ATOM 197 O SER A 18 -5.568 2.803 1.051 1.00 0.00 O ATOM 198 CB SER A 18 -2.618 4.719 1.168 1.00 0.00 C ATOM 199 OG SER A 18 -1.432 4.806 1.941 1.00 0.00 O ATOM 0 H SER A 18 -3.414 1.977 1.641 1.00 0.00 H new ATOM 0 HA SER A 18 -3.943 4.624 2.833 1.00 0.00 H new ATOM 0 HB2 SER A 18 -2.417 4.173 0.246 1.00 0.00 H new ATOM 0 HB3 SER A 18 -2.945 5.719 0.882 1.00 0.00 H new ATOM 0 HG SER A 18 -1.046 5.702 1.848 1.00 0.00 H new ATOM 205 N LYS A 19 -5.433 4.994 0.500 1.00 0.00 N ATOM 206 CA LYS A 19 -6.657 5.035 -0.321 1.00 0.00 C ATOM 207 C LYS A 19 -6.770 3.868 -1.316 1.00 0.00 C ATOM 208 O LYS A 19 -6.424 3.998 -2.491 1.00 0.00 O ATOM 209 CB LYS A 19 -6.744 6.373 -1.068 1.00 0.00 C ATOM 210 CG LYS A 19 -5.470 6.757 -1.812 1.00 0.00 C ATOM 211 CD LYS A 19 -5.677 7.982 -2.692 1.00 0.00 C ATOM 212 CE LYS A 19 -6.043 9.211 -1.874 1.00 0.00 C ATOM 213 NZ LYS A 19 -6.272 10.403 -2.737 1.00 0.00 N ATOM 0 H LYS A 19 -4.948 5.889 0.555 1.00 0.00 H new ATOM 0 HA LYS A 19 -7.494 4.933 0.369 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -7.567 6.326 -1.781 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -6.986 7.160 -0.354 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -4.675 6.956 -1.093 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -5.141 5.919 -2.427 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -4.767 8.180 -3.258 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -6.466 7.780 -3.417 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -6.942 9.006 -1.292 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -5.245 9.425 -1.163 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -6.519 11.220 -2.142 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -5.407 10.615 -3.274 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -7.051 10.208 -3.399 1.00 0.00 H new ATOM 227 N ASN A 20 -7.263 2.731 -0.815 1.00 0.00 N ATOM 228 CA ASN A 20 -7.446 1.513 -1.607 1.00 0.00 C ATOM 229 C ASN A 20 -6.116 1.042 -2.210 1.00 0.00 C ATOM 230 O ASN A 20 -6.092 0.281 -3.170 1.00 0.00 O ATOM 231 CB ASN A 20 -8.505 1.767 -2.700 1.00 0.00 C ATOM 232 CG ASN A 20 -9.019 0.500 -3.375 1.00 0.00 C ATOM 233 OD1 ASN A 20 -8.418 -0.011 -4.321 1.00 0.00 O ATOM 234 ND2 ASN A 20 -10.141 -0.011 -2.894 1.00 0.00 N ATOM 0 H ASN A 20 -7.548 2.630 0.159 1.00 0.00 H new ATOM 0 HA ASN A 20 -7.800 0.713 -0.957 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -9.348 2.298 -2.258 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -8.078 2.423 -3.459 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -10.535 -0.856 -3.308 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -10.611 0.440 -2.109 1.00 0.00 H new ATOM 241 N LYS A 21 -5.001 1.510 -1.654 1.00 0.00 N ATOM 242 CA LYS A 21 -3.683 1.144 -2.163 1.00 0.00 C ATOM 243 C LYS A 21 -2.630 1.151 -1.068 1.00 0.00 C ATOM 244 O LYS A 21 -2.667 1.985 -0.174 1.00 0.00 O ATOM 245 CB LYS A 21 -3.254 2.134 -3.245 1.00 0.00 C ATOM 246 CG LYS A 21 -4.146 2.123 -4.466 1.00 0.00 C ATOM 247 CD LYS A 21 -3.773 0.994 -5.412 1.00 0.00 C ATOM 248 CE LYS A 21 -4.838 0.776 -6.473 1.00 0.00 C ATOM 249 NZ LYS A 21 -6.116 0.285 -5.884 1.00 0.00 N ATOM 0 H LYS A 21 -4.984 2.142 -0.853 1.00 0.00 H new ATOM 0 HA LYS A 21 -3.762 0.135 -2.567 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -3.244 3.139 -2.822 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -2.233 1.906 -3.550 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -5.186 2.014 -4.158 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -4.066 3.078 -4.986 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -2.821 1.221 -5.893 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -3.632 0.075 -4.844 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -5.018 1.711 -7.004 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -4.477 0.057 -7.208 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -6.458 -0.532 -6.429 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -5.956 -0.000 -4.897 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -6.826 1.044 -5.915 1.00 0.00 H new ATOM 263 N CYS A 22 -1.676 0.242 -1.164 1.00 0.00 N ATOM 264 CA CYS A 22 -0.590 0.177 -0.202 1.00 0.00 C ATOM 265 C CYS A 22 0.533 1.083 -0.683 1.00 0.00 C ATOM 266 O CYS A 22 0.861 1.093 -1.874 1.00 0.00 O ATOM 267 CB CYS A 22 -0.099 -1.259 -0.048 1.00 0.00 C ATOM 268 SG CYS A 22 -1.437 -2.439 0.295 1.00 0.00 S ATOM 0 H CYS A 22 -1.631 -0.463 -1.900 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.938 0.512 0.775 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.417 -1.560 -0.960 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.631 -1.302 0.760 1.00 0.00 H new ATOM 273 N THR A 23 1.090 1.879 0.213 1.00 0.00 N ATOM 274 CA THR A 23 2.134 2.812 -0.164 1.00 0.00 C ATOM 275 C THR A 23 3.432 2.584 0.605 1.00 0.00 C ATOM 276 O THR A 23 3.426 2.318 1.806 1.00 0.00 O ATOM 277 CB THR A 23 1.668 4.262 0.071 1.00 0.00 C ATOM 278 OG1 THR A 23 1.229 4.417 1.428 1.00 0.00 O ATOM 279 CG2 THR A 23 0.538 4.635 -0.876 1.00 0.00 C ATOM 0 H THR A 23 0.838 1.897 1.201 1.00 0.00 H new ATOM 0 HA THR A 23 2.332 2.641 -1.222 1.00 0.00 H new ATOM 0 HB THR A 23 2.511 4.925 -0.122 1.00 0.00 H new ATOM 0 HG1 THR A 23 0.249 4.420 1.457 1.00 0.00 H new ATOM 0 HG21 THR A 23 0.230 5.663 -0.687 1.00 0.00 H new ATOM 0 HG22 THR A 23 0.881 4.542 -1.906 1.00 0.00 H new ATOM 0 HG23 THR A 23 -0.308 3.967 -0.714 1.00 0.00 H new ATOM 287 N ARG A 24 4.545 2.734 -0.094 1.00 0.00 N ATOM 288 CA ARG A 24 5.853 2.604 0.504 1.00 0.00 C ATOM 289 C ARG A 24 6.295 3.978 0.970 1.00 0.00 C ATOM 290 O ARG A 24 6.816 4.767 0.180 1.00 0.00 O ATOM 291 CB ARG A 24 6.863 2.024 -0.492 1.00 0.00 C ATOM 292 CG ARG A 24 7.007 0.514 -0.399 1.00 0.00 C ATOM 293 CD ARG A 24 7.516 0.102 0.972 1.00 0.00 C ATOM 294 NE ARG A 24 8.852 0.641 1.238 1.00 0.00 N ATOM 295 CZ ARG A 24 9.262 1.063 2.434 1.00 0.00 C ATOM 296 NH1 ARG A 24 8.430 1.061 3.468 1.00 0.00 N ATOM 297 NH2 ARG A 24 10.507 1.504 2.591 1.00 0.00 N ATOM 0 H ARG A 24 4.562 2.949 -1.091 1.00 0.00 H new ATOM 0 HA ARG A 24 5.803 1.916 1.348 1.00 0.00 H new ATOM 0 HB2 ARG A 24 6.557 2.290 -1.504 1.00 0.00 H new ATOM 0 HB3 ARG A 24 7.836 2.485 -0.321 1.00 0.00 H new ATOM 0 HG2 ARG A 24 6.044 0.040 -0.592 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.695 0.162 -1.168 1.00 0.00 H new ATOM 0 HD2 ARG A 24 6.823 0.452 1.738 1.00 0.00 H new ATOM 0 HD3 ARG A 24 7.542 -0.986 1.039 1.00 0.00 H new ATOM 0 HE ARG A 24 9.509 0.697 0.460 1.00 0.00 H new ATOM 0 HH11 ARG A 24 7.471 0.735 3.350 1.00 0.00 H new ATOM 0 HH12 ARG A 24 8.750 1.385 4.381 1.00 0.00 H new ATOM 0 HH21 ARG A 24 11.147 1.519 1.797 1.00 0.00 H new ATOM 0 HH22 ARG A 24 10.822 1.827 3.506 1.00 0.00 H new ATOM 311 N ASN A 25 6.027 4.274 2.237 1.00 0.00 N ATOM 312 CA ASN A 25 6.346 5.577 2.815 1.00 0.00 C ATOM 313 C ASN A 25 5.644 6.681 2.034 1.00 0.00 C ATOM 314 O ASN A 25 6.188 7.768 1.843 1.00 0.00 O ATOM 315 CB ASN A 25 7.862 5.827 2.840 1.00 0.00 C ATOM 316 CG ASN A 25 8.562 5.112 3.982 1.00 0.00 C ATOM 317 OD1 ASN A 25 8.569 3.885 4.062 1.00 0.00 O ATOM 318 ND2 ASN A 25 9.163 5.882 4.877 1.00 0.00 N ATOM 0 H ASN A 25 5.586 3.625 2.889 1.00 0.00 H new ATOM 0 HA ASN A 25 5.991 5.583 3.846 1.00 0.00 H new ATOM 0 HB2 ASN A 25 8.294 5.500 1.894 1.00 0.00 H new ATOM 0 HB3 ASN A 25 8.047 6.898 2.921 1.00 0.00 H new ATOM 0 HD21 ASN A 25 9.653 5.460 5.666 1.00 0.00 H new ATOM 0 HD22 ASN A 25 9.136 6.897 4.777 1.00 0.00 H new ATOM 325 N GLY A 26 4.428 6.389 1.582 1.00 0.00 N ATOM 326 CA GLY A 26 3.665 7.362 0.828 1.00 0.00 C ATOM 327 C GLY A 26 3.651 7.085 -0.665 1.00 0.00 C ATOM 328 O GLY A 26 2.744 7.529 -1.367 1.00 0.00 O ATOM 0 H GLY A 26 3.959 5.495 1.726 1.00 0.00 H new ATOM 0 HA2 GLY A 26 2.640 7.376 1.198 1.00 0.00 H new ATOM 0 HA3 GLY A 26 4.080 8.354 1.003 1.00 0.00 H new ATOM 332 N LEU A 27 4.653 6.365 -1.164 1.00 0.00 N ATOM 333 CA LEU A 27 4.729 6.063 -2.593 1.00 0.00 C ATOM 334 C LEU A 27 3.827 4.882 -2.962 1.00 0.00 C ATOM 335 O LEU A 27 4.066 3.753 -2.536 1.00 0.00 O ATOM 336 CB LEU A 27 6.173 5.761 -2.995 1.00 0.00 C ATOM 337 CG LEU A 27 6.410 5.652 -4.499 1.00 0.00 C ATOM 338 CD1 LEU A 27 6.223 7.005 -5.171 1.00 0.00 C ATOM 339 CD2 LEU A 27 7.799 5.098 -4.784 1.00 0.00 C ATOM 0 H LEU A 27 5.417 5.983 -0.607 1.00 0.00 H new ATOM 0 HA LEU A 27 4.380 6.940 -3.138 1.00 0.00 H new ATOM 0 HB2 LEU A 27 6.818 6.544 -2.596 1.00 0.00 H new ATOM 0 HB3 LEU A 27 6.478 4.826 -2.525 1.00 0.00 H new ATOM 0 HG LEU A 27 5.675 4.961 -4.912 1.00 0.00 H new ATOM 0 HD11 LEU A 27 6.396 6.906 -6.243 1.00 0.00 H new ATOM 0 HD12 LEU A 27 5.207 7.359 -4.999 1.00 0.00 H new ATOM 0 HD13 LEU A 27 6.932 7.720 -4.753 1.00 0.00 H new ATOM 0 HD21 LEU A 27 7.949 5.028 -5.861 1.00 0.00 H new ATOM 0 HD22 LEU A 27 8.550 5.761 -4.356 1.00 0.00 H new ATOM 0 HD23 LEU A 27 7.894 4.107 -4.339 1.00 0.00 H new ATOM 351 N PRO A 28 2.782 5.124 -3.769 1.00 0.00 N ATOM 352 CA PRO A 28 1.843 4.085 -4.205 1.00 0.00 C ATOM 353 C PRO A 28 2.437 3.184 -5.282 1.00 0.00 C ATOM 354 O PRO A 28 1.920 3.092 -6.394 1.00 0.00 O ATOM 355 CB PRO A 28 0.650 4.871 -4.768 1.00 0.00 C ATOM 356 CG PRO A 28 0.934 6.313 -4.487 1.00 0.00 C ATOM 357 CD PRO A 28 2.422 6.428 -4.330 1.00 0.00 C ATOM 0 HA PRO A 28 1.575 3.419 -3.384 1.00 0.00 H new ATOM 0 HB2 PRO A 28 0.539 4.697 -5.838 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -0.281 4.558 -4.296 1.00 0.00 H new ATOM 0 HG2 PRO A 28 0.579 6.945 -5.301 1.00 0.00 H new ATOM 0 HG3 PRO A 28 0.421 6.641 -3.583 1.00 0.00 H new ATOM 0 HD2 PRO A 28 2.918 6.611 -5.283 1.00 0.00 H new ATOM 0 HD3 PRO A 28 2.698 7.246 -3.665 1.00 0.00 H new ATOM 365 N VAL A 29 3.532 2.537 -4.942 1.00 0.00 N ATOM 366 CA VAL A 29 4.225 1.654 -5.869 1.00 0.00 C ATOM 367 C VAL A 29 3.940 0.187 -5.545 1.00 0.00 C ATOM 368 O VAL A 29 4.166 -0.697 -6.369 1.00 0.00 O ATOM 369 CB VAL A 29 5.751 1.919 -5.848 1.00 0.00 C ATOM 370 CG1 VAL A 29 6.359 1.522 -4.508 1.00 0.00 C ATOM 371 CG2 VAL A 29 6.451 1.203 -6.995 1.00 0.00 C ATOM 0 H VAL A 29 3.968 2.604 -4.022 1.00 0.00 H new ATOM 0 HA VAL A 29 3.850 1.865 -6.871 1.00 0.00 H new ATOM 0 HB VAL A 29 5.901 2.990 -5.981 1.00 0.00 H new ATOM 0 HG11 VAL A 29 7.431 1.719 -4.522 1.00 0.00 H new ATOM 0 HG12 VAL A 29 5.894 2.102 -3.711 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.188 0.460 -4.331 1.00 0.00 H new ATOM 0 HG21 VAL A 29 7.521 1.408 -6.953 1.00 0.00 H new ATOM 0 HG22 VAL A 29 6.284 0.129 -6.910 1.00 0.00 H new ATOM 0 HG23 VAL A 29 6.050 1.558 -7.944 1.00 0.00 H new TER 381 VAL A 29