USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=9 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 16 THR OG1 : rot 180:sc= 0.0545 USER MOD Set 1.2: A 18 SER OG : rot 51:sc= 0.857 USER MOD Set 1.3: A 23 THR OG1 : rot -107:sc= 1.26 USER MOD Single : A 1 CYS N :NH3+ -92:sc= 0.654 (180deg=-0.213) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.0113 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -0.148 K(o=-0.15,f=-1.5) USER MOD Single : A 12 THR OG1 : rot 94:sc= 0.86 USER MOD Single : A 19 LYS NZ :NH3+ 165:sc= -0.0545 (180deg=-0.357) USER MOD Single : A 20 ASN : amide:sc= -0.173 X(o=-0.17,f=-0.2) USER MOD Single : A 21 LYS NZ :NH3+ -116:sc= 1.33 (180deg=-0.221) USER MOD Single : A 25 ASN : amide:sc= -0.768 K(o=-0.77,f=-4.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.538 -0.042 -4.476 1.00 0.00 N ATOM 2 CA CYS A 1 3.222 -1.386 -4.027 1.00 0.00 C ATOM 3 C CYS A 1 2.125 -2.002 -4.887 1.00 0.00 C ATOM 4 O CYS A 1 2.170 -3.181 -5.231 1.00 0.00 O ATOM 5 CB CYS A 1 2.786 -1.331 -2.573 1.00 0.00 C ATOM 6 SG CYS A 1 3.897 -0.338 -1.524 1.00 0.00 S ATOM 0 H1 CYS A 1 4.316 -0.080 -5.165 1.00 0.00 H new ATOM 0 H3 CYS A 1 3.825 0.538 -3.662 1.00 0.00 H new ATOM 0 HA CYS A 1 4.109 -2.013 -4.121 1.00 0.00 H new ATOM 0 HB2 CYS A 1 1.779 -0.917 -2.518 1.00 0.00 H new ATOM 0 HB3 CYS A 1 2.735 -2.345 -2.178 1.00 0.00 H new ATOM 11 N GLY A 2 1.147 -1.185 -5.240 1.00 0.00 N ATOM 12 CA GLY A 2 0.050 -1.639 -6.072 1.00 0.00 C ATOM 13 C GLY A 2 -1.024 -2.390 -5.303 1.00 0.00 C ATOM 14 O GLY A 2 -2.213 -2.276 -5.626 1.00 0.00 O ATOM 0 H GLY A 2 1.092 -0.205 -4.963 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -0.402 -0.778 -6.565 1.00 0.00 H new ATOM 0 HA3 GLY A 2 0.443 -2.286 -6.857 1.00 0.00 H new ATOM 18 N GLU A 3 -0.604 -3.165 -4.307 1.00 0.00 N ATOM 19 CA GLU A 3 -1.518 -3.960 -3.488 1.00 0.00 C ATOM 20 C GLU A 3 -2.592 -3.106 -2.829 1.00 0.00 C ATOM 21 O GLU A 3 -2.446 -1.891 -2.680 1.00 0.00 O ATOM 22 CB GLU A 3 -0.767 -4.698 -2.390 1.00 0.00 C ATOM 23 CG GLU A 3 0.323 -5.627 -2.878 1.00 0.00 C ATOM 24 CD GLU A 3 0.904 -6.450 -1.747 1.00 0.00 C ATOM 25 OE1 GLU A 3 1.425 -5.852 -0.778 1.00 0.00 O ATOM 26 OE2 GLU A 3 0.827 -7.690 -1.815 1.00 0.00 O ATOM 0 H GLU A 3 0.377 -3.261 -4.044 1.00 0.00 H new ATOM 0 HA GLU A 3 -1.991 -4.669 -4.168 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -0.324 -3.964 -1.716 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -1.483 -5.276 -1.806 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -0.080 -6.292 -3.642 1.00 0.00 H new ATOM 0 HG3 GLU A 3 1.115 -5.044 -3.348 1.00 0.00 H new ATOM 33 N THR A 4 -3.659 -3.769 -2.424 1.00 0.00 N ATOM 34 CA THR A 4 -4.764 -3.144 -1.762 1.00 0.00 C ATOM 35 C THR A 4 -4.839 -3.634 -0.323 1.00 0.00 C ATOM 36 O THR A 4 -4.448 -4.764 -0.032 1.00 0.00 O ATOM 37 CB THR A 4 -6.065 -3.510 -2.464 1.00 0.00 C ATOM 38 OG1 THR A 4 -6.086 -4.919 -2.735 1.00 0.00 O ATOM 39 CG2 THR A 4 -6.240 -2.736 -3.761 1.00 0.00 C ATOM 0 H THR A 4 -3.774 -4.774 -2.553 1.00 0.00 H new ATOM 0 HA THR A 4 -4.621 -2.064 -1.786 1.00 0.00 H new ATOM 0 HB THR A 4 -6.890 -3.245 -1.803 1.00 0.00 H new ATOM 0 HG1 THR A 4 -6.924 -5.153 -3.185 1.00 0.00 H new ATOM 0 HG21 THR A 4 -7.179 -3.024 -4.233 1.00 0.00 H new ATOM 0 HG22 THR A 4 -6.254 -1.667 -3.548 1.00 0.00 H new ATOM 0 HG23 THR A 4 -5.412 -2.961 -4.433 1.00 0.00 H new ATOM 47 N CYS A 5 -5.359 -2.813 0.568 1.00 0.00 N ATOM 48 CA CYS A 5 -5.488 -3.221 1.957 1.00 0.00 C ATOM 49 C CYS A 5 -6.895 -3.722 2.245 1.00 0.00 C ATOM 50 O CYS A 5 -7.869 -2.971 2.190 1.00 0.00 O ATOM 51 CB CYS A 5 -5.071 -2.107 2.919 1.00 0.00 C ATOM 52 SG CYS A 5 -5.500 -0.417 2.407 1.00 0.00 S ATOM 0 H CYS A 5 -5.695 -1.872 0.362 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.800 -4.050 2.125 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.530 -2.300 3.889 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.992 -2.160 3.061 1.00 0.00 H new ATOM 57 N VAL A 6 -6.981 -5.010 2.554 1.00 0.00 N ATOM 58 CA VAL A 6 -8.250 -5.667 2.848 1.00 0.00 C ATOM 59 C VAL A 6 -8.620 -5.460 4.309 1.00 0.00 C ATOM 60 O VAL A 6 -8.827 -6.406 5.068 1.00 0.00 O ATOM 61 CB VAL A 6 -8.195 -7.179 2.525 1.00 0.00 C ATOM 62 CG1 VAL A 6 -9.595 -7.779 2.486 1.00 0.00 C ATOM 63 CG2 VAL A 6 -7.473 -7.422 1.206 1.00 0.00 C ATOM 0 H VAL A 6 -6.173 -5.630 2.608 1.00 0.00 H new ATOM 0 HA VAL A 6 -9.013 -5.216 2.214 1.00 0.00 H new ATOM 0 HB VAL A 6 -7.636 -7.673 3.320 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -9.529 -8.843 2.257 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -10.075 -7.646 3.455 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -10.184 -7.278 1.718 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.446 -8.492 0.998 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -8.001 -6.909 0.402 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.455 -7.039 1.273 1.00 0.00 H new ATOM 73 N GLY A 7 -8.679 -4.204 4.690 1.00 0.00 N ATOM 74 CA GLY A 7 -9.007 -3.855 6.056 1.00 0.00 C ATOM 75 C GLY A 7 -7.830 -3.233 6.763 1.00 0.00 C ATOM 76 O GLY A 7 -7.540 -3.554 7.913 1.00 0.00 O ATOM 0 H GLY A 7 -8.505 -3.408 4.076 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -9.847 -3.160 6.064 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.327 -4.747 6.594 1.00 0.00 H new ATOM 80 N GLY A 8 -7.147 -2.339 6.060 1.00 0.00 N ATOM 81 CA GLY A 8 -5.993 -1.673 6.623 1.00 0.00 C ATOM 82 C GLY A 8 -4.806 -2.599 6.784 1.00 0.00 C ATOM 83 O GLY A 8 -3.981 -2.413 7.676 1.00 0.00 O ATOM 0 H GLY A 8 -7.375 -2.063 5.105 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.712 -0.837 5.982 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.257 -1.255 7.594 1.00 0.00 H new ATOM 87 N THR A 9 -4.707 -3.588 5.908 1.00 0.00 N ATOM 88 CA THR A 9 -3.607 -4.531 5.955 1.00 0.00 C ATOM 89 C THR A 9 -2.958 -4.647 4.590 1.00 0.00 C ATOM 90 O THR A 9 -3.640 -4.679 3.571 1.00 0.00 O ATOM 91 CB THR A 9 -4.059 -5.922 6.411 1.00 0.00 C ATOM 92 OG1 THR A 9 -5.244 -6.309 5.700 1.00 0.00 O ATOM 93 CG2 THR A 9 -4.321 -5.953 7.909 1.00 0.00 C ATOM 0 H THR A 9 -5.377 -3.756 5.157 1.00 0.00 H new ATOM 0 HA THR A 9 -2.891 -4.149 6.682 1.00 0.00 H new ATOM 0 HB THR A 9 -3.257 -6.627 6.192 1.00 0.00 H new ATOM 0 HG1 THR A 9 -5.526 -7.200 5.995 1.00 0.00 H new ATOM 0 HG21 THR A 9 -4.640 -6.953 8.202 1.00 0.00 H new ATOM 0 HG22 THR A 9 -3.408 -5.692 8.444 1.00 0.00 H new ATOM 0 HG23 THR A 9 -5.103 -5.236 8.156 1.00 0.00 H new ATOM 101 N CYS A 10 -1.648 -4.704 4.575 1.00 0.00 N ATOM 102 CA CYS A 10 -0.907 -4.801 3.340 1.00 0.00 C ATOM 103 C CYS A 10 0.193 -5.850 3.470 1.00 0.00 C ATOM 104 O CYS A 10 0.807 -5.980 4.529 1.00 0.00 O ATOM 105 CB CYS A 10 -0.349 -3.422 2.982 1.00 0.00 C ATOM 106 SG CYS A 10 -1.626 -2.243 2.452 1.00 0.00 S ATOM 0 H CYS A 10 -1.068 -4.685 5.414 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.562 -5.123 2.531 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.175 -3.015 3.847 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.387 -3.532 2.186 1.00 0.00 H new ATOM 111 N ASN A 11 0.397 -6.625 2.409 1.00 0.00 N ATOM 112 CA ASN A 11 1.385 -7.703 2.415 1.00 0.00 C ATOM 113 C ASN A 11 2.811 -7.177 2.367 1.00 0.00 C ATOM 114 O ASN A 11 3.629 -7.503 3.230 1.00 0.00 O ATOM 115 CB ASN A 11 1.138 -8.649 1.234 1.00 0.00 C ATOM 116 CG ASN A 11 1.927 -9.946 1.330 1.00 0.00 C ATOM 117 OD1 ASN A 11 3.154 -9.954 1.392 1.00 0.00 O ATOM 118 ND2 ASN A 11 1.217 -11.065 1.331 1.00 0.00 N ATOM 0 H ASN A 11 -0.110 -6.527 1.530 1.00 0.00 H new ATOM 0 HA ASN A 11 1.267 -8.245 3.353 1.00 0.00 H new ATOM 0 HB2 ASN A 11 0.074 -8.881 1.179 1.00 0.00 H new ATOM 0 HB3 ASN A 11 1.401 -8.139 0.307 1.00 0.00 H new ATOM 0 HD21 ASN A 11 1.688 -11.968 1.384 1.00 0.00 H new ATOM 0 HD22 ASN A 11 0.199 -11.023 1.278 1.00 0.00 H new ATOM 125 N THR A 12 3.107 -6.389 1.349 1.00 0.00 N ATOM 126 CA THR A 12 4.442 -5.838 1.169 1.00 0.00 C ATOM 127 C THR A 12 4.874 -4.992 2.369 1.00 0.00 C ATOM 128 O THR A 12 4.259 -3.963 2.684 1.00 0.00 O ATOM 129 CB THR A 12 4.528 -4.998 -0.114 1.00 0.00 C ATOM 130 OG1 THR A 12 4.014 -5.743 -1.224 1.00 0.00 O ATOM 131 CG2 THR A 12 5.966 -4.588 -0.404 1.00 0.00 C ATOM 0 H THR A 12 2.438 -6.114 0.630 1.00 0.00 H new ATOM 0 HA THR A 12 5.122 -6.685 1.084 1.00 0.00 H new ATOM 0 HB THR A 12 3.931 -4.098 0.033 1.00 0.00 H new ATOM 0 HG1 THR A 12 3.065 -5.533 -1.347 1.00 0.00 H new ATOM 0 HG21 THR A 12 5.998 -3.994 -1.318 1.00 0.00 H new ATOM 0 HG22 THR A 12 6.350 -3.996 0.427 1.00 0.00 H new ATOM 0 HG23 THR A 12 6.580 -5.480 -0.529 1.00 0.00 H new ATOM 139 N PRO A 13 5.950 -5.417 3.053 1.00 0.00 N ATOM 140 CA PRO A 13 6.478 -4.710 4.216 1.00 0.00 C ATOM 141 C PRO A 13 6.885 -3.289 3.865 1.00 0.00 C ATOM 142 O PRO A 13 7.595 -3.055 2.887 1.00 0.00 O ATOM 143 CB PRO A 13 7.703 -5.531 4.628 1.00 0.00 C ATOM 144 CG PRO A 13 7.505 -6.868 4.001 1.00 0.00 C ATOM 145 CD PRO A 13 6.733 -6.623 2.737 1.00 0.00 C ATOM 0 HA PRO A 13 5.738 -4.621 5.011 1.00 0.00 H new ATOM 0 HB2 PRO A 13 8.625 -5.065 4.280 1.00 0.00 H new ATOM 0 HB3 PRO A 13 7.777 -5.612 5.713 1.00 0.00 H new ATOM 0 HG2 PRO A 13 8.462 -7.344 3.787 1.00 0.00 H new ATOM 0 HG3 PRO A 13 6.959 -7.535 4.668 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.394 -6.463 1.885 1.00 0.00 H new ATOM 0 HD3 PRO A 13 6.090 -7.467 2.487 1.00 0.00 H new ATOM 153 N GLY A 14 6.416 -2.342 4.656 1.00 0.00 N ATOM 154 CA GLY A 14 6.726 -0.956 4.400 1.00 0.00 C ATOM 155 C GLY A 14 5.593 -0.247 3.693 1.00 0.00 C ATOM 156 O GLY A 14 5.537 0.985 3.676 1.00 0.00 O ATOM 0 H GLY A 14 5.826 -2.508 5.471 1.00 0.00 H new ATOM 0 HA2 GLY A 14 6.938 -0.451 5.342 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.629 -0.892 3.793 1.00 0.00 H new ATOM 160 N CYS A 15 4.682 -1.017 3.106 1.00 0.00 N ATOM 161 CA CYS A 15 3.555 -0.432 2.404 1.00 0.00 C ATOM 162 C CYS A 15 2.390 -0.198 3.351 1.00 0.00 C ATOM 163 O CYS A 15 1.627 -1.110 3.665 1.00 0.00 O ATOM 164 CB CYS A 15 3.110 -1.311 1.234 1.00 0.00 C ATOM 165 SG CYS A 15 4.406 -1.591 -0.013 1.00 0.00 S ATOM 0 H CYS A 15 4.705 -2.037 3.104 1.00 0.00 H new ATOM 0 HA CYS A 15 3.882 0.528 2.005 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.778 -2.274 1.622 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.249 -0.848 0.751 1.00 0.00 H new ATOM 170 N THR A 16 2.254 1.041 3.785 1.00 0.00 N ATOM 171 CA THR A 16 1.182 1.434 4.671 1.00 0.00 C ATOM 172 C THR A 16 -0.123 1.514 3.892 1.00 0.00 C ATOM 173 O THR A 16 -0.143 2.007 2.760 1.00 0.00 O ATOM 174 CB THR A 16 1.490 2.794 5.320 1.00 0.00 C ATOM 175 OG1 THR A 16 2.143 3.649 4.369 1.00 0.00 O ATOM 176 CG2 THR A 16 2.372 2.623 6.548 1.00 0.00 C ATOM 0 H THR A 16 2.885 1.801 3.531 1.00 0.00 H new ATOM 0 HA THR A 16 1.087 0.688 5.460 1.00 0.00 H new ATOM 0 HB THR A 16 0.549 3.247 5.633 1.00 0.00 H new ATOM 0 HG1 THR A 16 2.336 4.515 4.786 1.00 0.00 H new ATOM 0 HG21 THR A 16 2.575 3.599 6.989 1.00 0.00 H new ATOM 0 HG22 THR A 16 1.862 1.995 7.278 1.00 0.00 H new ATOM 0 HG23 THR A 16 3.312 2.153 6.258 1.00 0.00 H new ATOM 184 N CYS A 17 -1.201 1.024 4.484 1.00 0.00 N ATOM 185 CA CYS A 17 -2.493 1.049 3.819 1.00 0.00 C ATOM 186 C CYS A 17 -2.940 2.488 3.567 1.00 0.00 C ATOM 187 O CYS A 17 -2.977 3.308 4.484 1.00 0.00 O ATOM 188 CB CYS A 17 -3.552 0.322 4.652 1.00 0.00 C ATOM 189 SG CYS A 17 -5.278 0.637 4.130 1.00 0.00 S ATOM 0 H CYS A 17 -1.207 0.608 5.415 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.384 0.535 2.864 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.361 -0.750 4.603 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.442 0.618 5.695 1.00 0.00 H new ATOM 194 N SER A 18 -3.284 2.780 2.330 1.00 0.00 N ATOM 195 CA SER A 18 -3.749 4.099 1.942 1.00 0.00 C ATOM 196 C SER A 18 -5.081 3.942 1.217 1.00 0.00 C ATOM 197 O SER A 18 -5.666 2.866 1.276 1.00 0.00 O ATOM 198 CB SER A 18 -2.710 4.785 1.049 1.00 0.00 C ATOM 199 OG SER A 18 -1.426 4.732 1.646 1.00 0.00 O ATOM 0 H SER A 18 -3.250 2.109 1.562 1.00 0.00 H new ATOM 0 HA SER A 18 -3.888 4.727 2.822 1.00 0.00 H new ATOM 0 HB2 SER A 18 -2.684 4.299 0.074 1.00 0.00 H new ATOM 0 HB3 SER A 18 -2.996 5.823 0.881 1.00 0.00 H new ATOM 0 HG SER A 18 -1.222 3.808 1.902 1.00 0.00 H new ATOM 205 N LYS A 19 -5.549 5.002 0.548 1.00 0.00 N ATOM 206 CA LYS A 19 -6.831 4.993 -0.180 1.00 0.00 C ATOM 207 C LYS A 19 -6.987 3.774 -1.104 1.00 0.00 C ATOM 208 O LYS A 19 -6.740 3.852 -2.309 1.00 0.00 O ATOM 209 CB LYS A 19 -6.980 6.292 -0.985 1.00 0.00 C ATOM 210 CG LYS A 19 -8.299 6.412 -1.738 1.00 0.00 C ATOM 211 CD LYS A 19 -9.494 6.353 -0.798 1.00 0.00 C ATOM 212 CE LYS A 19 -10.807 6.414 -1.564 1.00 0.00 C ATOM 213 NZ LYS A 19 -10.943 5.285 -2.528 1.00 0.00 N ATOM 0 H LYS A 19 -5.053 5.892 0.494 1.00 0.00 H new ATOM 0 HA LYS A 19 -7.623 4.923 0.565 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -6.883 7.140 -0.307 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -6.159 6.360 -1.699 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -8.318 7.351 -2.291 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -8.373 5.609 -2.471 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -9.454 5.434 -0.214 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -9.444 7.182 -0.092 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -11.639 6.392 -0.860 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -10.869 7.360 -2.102 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -11.932 5.212 -2.840 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -10.332 5.457 -3.352 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -10.660 4.398 -2.066 1.00 0.00 H new ATOM 227 N ASN A 20 -7.394 2.654 -0.504 1.00 0.00 N ATOM 228 CA ASN A 20 -7.592 1.381 -1.196 1.00 0.00 C ATOM 229 C ASN A 20 -6.302 0.917 -1.875 1.00 0.00 C ATOM 230 O ASN A 20 -6.334 0.126 -2.814 1.00 0.00 O ATOM 231 CB ASN A 20 -8.728 1.498 -2.224 1.00 0.00 C ATOM 232 CG ASN A 20 -9.275 0.147 -2.649 1.00 0.00 C ATOM 233 OD1 ASN A 20 -9.751 -0.628 -1.825 1.00 0.00 O ATOM 234 ND2 ASN A 20 -9.220 -0.141 -3.941 1.00 0.00 N ATOM 0 H ASN A 20 -7.599 2.606 0.494 1.00 0.00 H new ATOM 0 HA ASN A 20 -7.870 0.634 -0.453 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -9.535 2.095 -1.801 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -8.364 2.031 -3.103 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -9.581 -1.033 -4.281 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -8.817 0.529 -4.596 1.00 0.00 H new ATOM 241 N LYS A 21 -5.163 1.428 -1.409 1.00 0.00 N ATOM 242 CA LYS A 21 -3.870 1.081 -1.990 1.00 0.00 C ATOM 243 C LYS A 21 -2.749 1.146 -0.970 1.00 0.00 C ATOM 244 O LYS A 21 -2.731 2.020 -0.120 1.00 0.00 O ATOM 245 CB LYS A 21 -3.552 2.039 -3.127 1.00 0.00 C ATOM 246 CG LYS A 21 -4.386 1.792 -4.357 1.00 0.00 C ATOM 247 CD LYS A 21 -3.854 0.603 -5.137 1.00 0.00 C ATOM 248 CE LYS A 21 -4.781 0.201 -6.267 1.00 0.00 C ATOM 249 NZ LYS A 21 -4.321 -1.050 -6.932 1.00 0.00 N ATOM 0 H LYS A 21 -5.111 2.084 -0.630 1.00 0.00 H new ATOM 0 HA LYS A 21 -3.940 0.056 -2.353 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -3.710 3.062 -2.787 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -2.497 1.949 -3.386 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -5.422 1.611 -4.070 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -4.381 2.680 -4.990 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -2.872 0.847 -5.543 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -3.719 -0.242 -4.462 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -5.789 0.058 -5.878 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -4.833 1.006 -7.000 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -4.068 -0.845 -7.920 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -3.489 -1.424 -6.432 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -5.084 -1.756 -6.910 1.00 0.00 H new ATOM 263 N CYS A 22 -1.806 0.231 -1.076 1.00 0.00 N ATOM 264 CA CYS A 22 -0.669 0.205 -0.173 1.00 0.00 C ATOM 265 C CYS A 22 0.454 1.070 -0.732 1.00 0.00 C ATOM 266 O CYS A 22 0.809 0.955 -1.909 1.00 0.00 O ATOM 267 CB CYS A 22 -0.189 -1.229 0.020 1.00 0.00 C ATOM 268 SG CYS A 22 -1.533 -2.376 0.436 1.00 0.00 S ATOM 0 H CYS A 22 -1.803 -0.507 -1.780 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.971 0.604 0.795 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.301 -1.568 -0.892 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.560 -1.252 0.812 1.00 0.00 H new ATOM 273 N THR A 23 0.996 1.943 0.098 1.00 0.00 N ATOM 274 CA THR A 23 2.068 2.829 -0.323 1.00 0.00 C ATOM 275 C THR A 23 3.317 2.590 0.513 1.00 0.00 C ATOM 276 O THR A 23 3.241 2.445 1.728 1.00 0.00 O ATOM 277 CB THR A 23 1.651 4.305 -0.195 1.00 0.00 C ATOM 278 OG1 THR A 23 1.236 4.583 1.149 1.00 0.00 O ATOM 279 CG2 THR A 23 0.521 4.643 -1.157 1.00 0.00 C ATOM 0 H THR A 23 0.711 2.058 1.071 1.00 0.00 H new ATOM 0 HA THR A 23 2.281 2.611 -1.369 1.00 0.00 H new ATOM 0 HB THR A 23 2.514 4.921 -0.447 1.00 0.00 H new ATOM 0 HG1 THR A 23 0.262 4.690 1.175 1.00 0.00 H new ATOM 0 HG21 THR A 23 0.248 5.692 -1.043 1.00 0.00 H new ATOM 0 HG22 THR A 23 0.848 4.462 -2.181 1.00 0.00 H new ATOM 0 HG23 THR A 23 -0.344 4.017 -0.937 1.00 0.00 H new ATOM 287 N ARG A 24 4.466 2.568 -0.132 1.00 0.00 N ATOM 288 CA ARG A 24 5.715 2.363 0.569 1.00 0.00 C ATOM 289 C ARG A 24 6.223 3.715 1.022 1.00 0.00 C ATOM 290 O ARG A 24 6.822 4.455 0.240 1.00 0.00 O ATOM 291 CB ARG A 24 6.736 1.659 -0.339 1.00 0.00 C ATOM 292 CG ARG A 24 7.916 1.032 0.402 1.00 0.00 C ATOM 293 CD ARG A 24 8.929 2.072 0.866 1.00 0.00 C ATOM 294 NE ARG A 24 9.500 2.821 -0.255 1.00 0.00 N ATOM 295 CZ ARG A 24 10.347 3.844 -0.120 1.00 0.00 C ATOM 296 NH1 ARG A 24 10.718 4.254 1.090 1.00 0.00 N ATOM 297 NH2 ARG A 24 10.819 4.463 -1.198 1.00 0.00 N ATOM 0 H ARG A 24 4.560 2.690 -1.140 1.00 0.00 H new ATOM 0 HA ARG A 24 5.562 1.719 1.435 1.00 0.00 H new ATOM 0 HB2 ARG A 24 6.224 0.881 -0.905 1.00 0.00 H new ATOM 0 HB3 ARG A 24 7.119 2.380 -1.062 1.00 0.00 H new ATOM 0 HG2 ARG A 24 7.547 0.478 1.265 1.00 0.00 H new ATOM 0 HG3 ARG A 24 8.411 0.313 -0.251 1.00 0.00 H new ATOM 0 HD2 ARG A 24 8.447 2.764 1.556 1.00 0.00 H new ATOM 0 HD3 ARG A 24 9.729 1.578 1.417 1.00 0.00 H new ATOM 0 HE ARG A 24 9.234 2.543 -1.200 1.00 0.00 H new ATOM 0 HH11 ARG A 24 10.355 3.786 1.921 1.00 0.00 H new ATOM 0 HH12 ARG A 24 11.365 5.036 1.187 1.00 0.00 H new ATOM 0 HH21 ARG A 24 10.534 4.156 -2.128 1.00 0.00 H new ATOM 0 HH22 ARG A 24 11.466 5.245 -1.095 1.00 0.00 H new ATOM 311 N ASN A 25 5.941 4.039 2.279 1.00 0.00 N ATOM 312 CA ASN A 25 6.334 5.321 2.855 1.00 0.00 C ATOM 313 C ASN A 25 5.715 6.460 2.053 1.00 0.00 C ATOM 314 O ASN A 25 6.345 7.492 1.830 1.00 0.00 O ATOM 315 CB ASN A 25 7.862 5.460 2.892 1.00 0.00 C ATOM 316 CG ASN A 25 8.538 4.455 3.810 1.00 0.00 C ATOM 317 OD1 ASN A 25 9.739 4.210 3.696 1.00 0.00 O ATOM 318 ND2 ASN A 25 7.783 3.873 4.731 1.00 0.00 N ATOM 0 H ASN A 25 5.439 3.428 2.923 1.00 0.00 H new ATOM 0 HA ASN A 25 5.968 5.368 3.881 1.00 0.00 H new ATOM 0 HB2 ASN A 25 8.255 5.340 1.882 1.00 0.00 H new ATOM 0 HB3 ASN A 25 8.120 6.468 3.217 1.00 0.00 H new ATOM 0 HD21 ASN A 25 8.194 3.197 5.375 1.00 0.00 H new ATOM 0 HD22 ASN A 25 6.791 4.101 4.796 1.00 0.00 H new ATOM 325 N GLY A 26 4.476 6.257 1.619 1.00 0.00 N ATOM 326 CA GLY A 26 3.785 7.267 0.844 1.00 0.00 C ATOM 327 C GLY A 26 3.880 7.042 -0.656 1.00 0.00 C ATOM 328 O GLY A 26 3.123 7.639 -1.419 1.00 0.00 O ATOM 0 H GLY A 26 3.938 5.408 1.791 1.00 0.00 H new ATOM 0 HA2 GLY A 26 2.735 7.284 1.136 1.00 0.00 H new ATOM 0 HA3 GLY A 26 4.199 8.246 1.085 1.00 0.00 H new ATOM 332 N LEU A 27 4.810 6.193 -1.089 1.00 0.00 N ATOM 333 CA LEU A 27 4.983 5.922 -2.513 1.00 0.00 C ATOM 334 C LEU A 27 4.048 4.799 -2.969 1.00 0.00 C ATOM 335 O LEU A 27 4.216 3.643 -2.579 1.00 0.00 O ATOM 336 CB LEU A 27 6.440 5.557 -2.798 1.00 0.00 C ATOM 337 CG LEU A 27 6.854 5.638 -4.265 1.00 0.00 C ATOM 338 CD1 LEU A 27 6.718 7.063 -4.783 1.00 0.00 C ATOM 339 CD2 LEU A 27 8.279 5.138 -4.443 1.00 0.00 C ATOM 0 H LEU A 27 5.450 5.685 -0.479 1.00 0.00 H new ATOM 0 HA LEU A 27 4.727 6.821 -3.074 1.00 0.00 H new ATOM 0 HB2 LEU A 27 7.084 6.218 -2.218 1.00 0.00 H new ATOM 0 HB3 LEU A 27 6.621 4.543 -2.441 1.00 0.00 H new ATOM 0 HG LEU A 27 6.189 4.999 -4.846 1.00 0.00 H new ATOM 0 HD11 LEU A 27 7.018 7.100 -5.830 1.00 0.00 H new ATOM 0 HD12 LEU A 27 5.681 7.386 -4.691 1.00 0.00 H new ATOM 0 HD13 LEU A 27 7.358 7.725 -4.199 1.00 0.00 H new ATOM 0 HD21 LEU A 27 8.559 5.202 -5.495 1.00 0.00 H new ATOM 0 HD22 LEU A 27 8.957 5.751 -3.849 1.00 0.00 H new ATOM 0 HD23 LEU A 27 8.345 4.101 -4.113 1.00 0.00 H new ATOM 351 N PRO A 28 3.042 5.124 -3.798 1.00 0.00 N ATOM 352 CA PRO A 28 2.065 4.146 -4.299 1.00 0.00 C ATOM 353 C PRO A 28 2.619 3.240 -5.392 1.00 0.00 C ATOM 354 O PRO A 28 2.078 3.166 -6.493 1.00 0.00 O ATOM 355 CB PRO A 28 0.945 5.018 -4.849 1.00 0.00 C ATOM 356 CG PRO A 28 1.614 6.287 -5.256 1.00 0.00 C ATOM 357 CD PRO A 28 2.766 6.483 -4.306 1.00 0.00 C ATOM 0 HA PRO A 28 1.753 3.459 -3.512 1.00 0.00 H new ATOM 0 HB2 PRO A 28 0.453 4.541 -5.696 1.00 0.00 H new ATOM 0 HB3 PRO A 28 0.179 5.199 -4.095 1.00 0.00 H new ATOM 0 HG2 PRO A 28 1.966 6.228 -6.286 1.00 0.00 H new ATOM 0 HG3 PRO A 28 0.920 7.126 -5.204 1.00 0.00 H new ATOM 0 HD2 PRO A 28 3.634 6.904 -4.812 1.00 0.00 H new ATOM 0 HD3 PRO A 28 2.506 7.167 -3.498 1.00 0.00 H new ATOM 365 N VAL A 29 3.694 2.554 -5.074 1.00 0.00 N ATOM 366 CA VAL A 29 4.333 1.648 -6.018 1.00 0.00 C ATOM 367 C VAL A 29 4.037 0.193 -5.683 1.00 0.00 C ATOM 368 O VAL A 29 4.267 -0.696 -6.498 1.00 0.00 O ATOM 369 CB VAL A 29 5.858 1.858 -6.066 1.00 0.00 C ATOM 370 CG1 VAL A 29 6.194 3.180 -6.737 1.00 0.00 C ATOM 371 CG2 VAL A 29 6.459 1.796 -4.667 1.00 0.00 C ATOM 0 H VAL A 29 4.151 2.603 -4.163 1.00 0.00 H new ATOM 0 HA VAL A 29 3.915 1.879 -6.998 1.00 0.00 H new ATOM 0 HB VAL A 29 6.294 1.052 -6.657 1.00 0.00 H new ATOM 0 HG11 VAL A 29 7.276 3.311 -6.762 1.00 0.00 H new ATOM 0 HG12 VAL A 29 5.805 3.180 -7.755 1.00 0.00 H new ATOM 0 HG13 VAL A 29 5.742 3.998 -6.176 1.00 0.00 H new ATOM 0 HG21 VAL A 29 7.537 1.947 -4.727 1.00 0.00 H new ATOM 0 HG22 VAL A 29 6.017 2.576 -4.046 1.00 0.00 H new ATOM 0 HG23 VAL A 29 6.253 0.821 -4.226 1.00 0.00 H new