USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=10 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 19 LYS NZ :NH3+ 178:sc= 0.596 (180deg=-0.389) USER MOD Set 1.2: A 20 ASN : amide:sc= 0.209 K(o=0.81,f=-8.2!) USER MOD Set 2.1: A 16 THR OG1 : rot 180:sc= 0.0293 USER MOD Set 2.2: A 18 SER OG : rot -130:sc= 1.01 USER MOD Set 2.3: A 23 THR OG1 : rot -94:sc= 1.24 USER MOD Single : A 1 CYS N :NH3+ 171:sc= -0.127 (180deg=-0.323) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.00864 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= 0 K(o=0,f=-0.62) USER MOD Single : A 12 THR OG1 : rot 92:sc= 0.0729! USER MOD Single : A 21 LYS NZ :NH3+ -131:sc= -0.0451 (180deg=-1.08) USER MOD Single : A 25 ASN :FLIP amide:sc= 0.631 F(o=0,f=0.63) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.568 -0.093 -4.405 1.00 0.00 N ATOM 2 CA CYS A 1 3.248 -1.437 -3.955 1.00 0.00 C ATOM 3 C CYS A 1 2.162 -2.065 -4.821 1.00 0.00 C ATOM 4 O CYS A 1 2.217 -3.247 -5.150 1.00 0.00 O ATOM 5 CB CYS A 1 2.811 -1.375 -2.501 1.00 0.00 C ATOM 6 SG CYS A 1 4.000 -0.498 -1.434 1.00 0.00 S ATOM 0 H1 CYS A 1 4.194 0.365 -3.712 1.00 0.00 H new ATOM 0 H3 CYS A 1 2.692 0.460 -4.498 1.00 0.00 H new ATOM 0 HA CYS A 1 4.134 -2.066 -4.045 1.00 0.00 H new ATOM 0 HB2 CYS A 1 1.842 -0.879 -2.440 1.00 0.00 H new ATOM 0 HB3 CYS A 1 2.674 -2.389 -2.125 1.00 0.00 H new ATOM 11 N GLY A 2 1.188 -1.254 -5.201 1.00 0.00 N ATOM 12 CA GLY A 2 0.105 -1.718 -6.047 1.00 0.00 C ATOM 13 C GLY A 2 -0.984 -2.462 -5.297 1.00 0.00 C ATOM 14 O GLY A 2 -2.163 -2.319 -5.616 1.00 0.00 O ATOM 0 H GLY A 2 1.127 -0.271 -4.936 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -0.338 -0.862 -6.556 1.00 0.00 H new ATOM 0 HA3 GLY A 2 0.513 -2.371 -6.818 1.00 0.00 H new ATOM 18 N GLU A 3 -0.590 -3.266 -4.315 1.00 0.00 N ATOM 19 CA GLU A 3 -1.541 -4.049 -3.527 1.00 0.00 C ATOM 20 C GLU A 3 -2.562 -3.162 -2.829 1.00 0.00 C ATOM 21 O GLU A 3 -2.311 -1.987 -2.563 1.00 0.00 O ATOM 22 CB GLU A 3 -0.836 -4.877 -2.469 1.00 0.00 C ATOM 23 CG GLU A 3 0.264 -5.775 -2.997 1.00 0.00 C ATOM 24 CD GLU A 3 0.840 -6.651 -1.906 1.00 0.00 C ATOM 25 OE1 GLU A 3 1.302 -6.102 -0.881 1.00 0.00 O ATOM 26 OE2 GLU A 3 0.834 -7.885 -2.066 1.00 0.00 O ATOM 0 H GLU A 3 0.385 -3.394 -4.043 1.00 0.00 H new ATOM 0 HA GLU A 3 -2.050 -4.705 -4.234 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -0.411 -4.204 -1.724 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -1.575 -5.493 -1.957 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -0.130 -6.401 -3.797 1.00 0.00 H new ATOM 0 HG3 GLU A 3 1.056 -5.165 -3.430 1.00 0.00 H new ATOM 33 N THR A 4 -3.704 -3.749 -2.527 1.00 0.00 N ATOM 34 CA THR A 4 -4.771 -3.073 -1.853 1.00 0.00 C ATOM 35 C THR A 4 -4.849 -3.536 -0.404 1.00 0.00 C ATOM 36 O THR A 4 -4.489 -4.674 -0.098 1.00 0.00 O ATOM 37 CB THR A 4 -6.097 -3.392 -2.532 1.00 0.00 C ATOM 38 OG1 THR A 4 -6.228 -4.811 -2.692 1.00 0.00 O ATOM 39 CG2 THR A 4 -6.210 -2.708 -3.887 1.00 0.00 C ATOM 0 H THR A 4 -3.909 -4.723 -2.750 1.00 0.00 H new ATOM 0 HA THR A 4 -4.579 -2.001 -1.891 1.00 0.00 H new ATOM 0 HB THR A 4 -6.900 -3.015 -1.898 1.00 0.00 H new ATOM 0 HG1 THR A 4 -7.082 -5.014 -3.127 1.00 0.00 H new ATOM 0 HG21 THR A 4 -7.168 -2.958 -4.342 1.00 0.00 H new ATOM 0 HG22 THR A 4 -6.141 -1.628 -3.756 1.00 0.00 H new ATOM 0 HG23 THR A 4 -5.401 -3.047 -4.534 1.00 0.00 H new ATOM 47 N CYS A 5 -5.338 -2.686 0.477 1.00 0.00 N ATOM 48 CA CYS A 5 -5.469 -3.067 1.875 1.00 0.00 C ATOM 49 C CYS A 5 -6.901 -3.457 2.198 1.00 0.00 C ATOM 50 O CYS A 5 -7.851 -2.764 1.829 1.00 0.00 O ATOM 51 CB CYS A 5 -4.958 -1.973 2.817 1.00 0.00 C ATOM 52 SG CYS A 5 -5.435 -0.273 2.402 1.00 0.00 S ATOM 0 H CYS A 5 -5.648 -1.739 0.258 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.838 -3.941 2.037 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.315 -2.193 3.823 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.870 -2.026 2.846 1.00 0.00 H new ATOM 57 N VAL A 6 -7.042 -4.586 2.885 1.00 0.00 N ATOM 58 CA VAL A 6 -8.344 -5.119 3.274 1.00 0.00 C ATOM 59 C VAL A 6 -8.866 -4.363 4.490 1.00 0.00 C ATOM 60 O VAL A 6 -9.174 -4.939 5.531 1.00 0.00 O ATOM 61 CB VAL A 6 -8.269 -6.632 3.586 1.00 0.00 C ATOM 62 CG1 VAL A 6 -9.662 -7.248 3.639 1.00 0.00 C ATOM 63 CG2 VAL A 6 -7.406 -7.353 2.558 1.00 0.00 C ATOM 0 H VAL A 6 -6.255 -5.159 3.189 1.00 0.00 H new ATOM 0 HA VAL A 6 -9.028 -4.985 2.436 1.00 0.00 H new ATOM 0 HB VAL A 6 -7.808 -6.749 4.567 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -9.581 -8.312 3.860 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -10.247 -6.759 4.418 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -10.156 -7.114 2.677 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.367 -8.416 2.797 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -7.835 -7.220 1.565 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.397 -6.940 2.576 1.00 0.00 H new ATOM 73 N GLY A 7 -8.919 -3.057 4.346 1.00 0.00 N ATOM 74 CA GLY A 7 -9.364 -2.196 5.421 1.00 0.00 C ATOM 75 C GLY A 7 -8.197 -1.492 6.068 1.00 0.00 C ATOM 76 O GLY A 7 -8.265 -0.305 6.374 1.00 0.00 O ATOM 0 H GLY A 7 -8.658 -2.566 3.491 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -10.068 -1.460 5.034 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.897 -2.786 6.167 1.00 0.00 H new ATOM 80 N GLY A 8 -7.117 -2.233 6.263 1.00 0.00 N ATOM 81 CA GLY A 8 -5.932 -1.669 6.863 1.00 0.00 C ATOM 82 C GLY A 8 -4.807 -2.673 6.958 1.00 0.00 C ATOM 83 O GLY A 8 -4.040 -2.666 7.918 1.00 0.00 O ATOM 0 H GLY A 8 -7.043 -3.219 6.014 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.603 -0.811 6.276 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.172 -1.300 7.860 1.00 0.00 H new ATOM 87 N THR A 9 -4.694 -3.536 5.958 1.00 0.00 N ATOM 88 CA THR A 9 -3.644 -4.537 5.944 1.00 0.00 C ATOM 89 C THR A 9 -3.015 -4.627 4.571 1.00 0.00 C ATOM 90 O THR A 9 -3.708 -4.580 3.560 1.00 0.00 O ATOM 91 CB THR A 9 -4.162 -5.925 6.340 1.00 0.00 C ATOM 92 OG1 THR A 9 -5.401 -6.195 5.668 1.00 0.00 O ATOM 93 CG2 THR A 9 -4.357 -6.035 7.847 1.00 0.00 C ATOM 0 H THR A 9 -5.316 -3.561 5.150 1.00 0.00 H new ATOM 0 HA THR A 9 -2.903 -4.222 6.678 1.00 0.00 H new ATOM 0 HB THR A 9 -3.416 -6.661 6.040 1.00 0.00 H new ATOM 0 HG1 THR A 9 -5.725 -7.084 5.924 1.00 0.00 H new ATOM 0 HG21 THR A 9 -4.725 -7.031 8.095 1.00 0.00 H new ATOM 0 HG22 THR A 9 -3.405 -5.864 8.350 1.00 0.00 H new ATOM 0 HG23 THR A 9 -5.080 -5.289 8.176 1.00 0.00 H new ATOM 101 N CYS A 10 -1.709 -4.755 4.540 1.00 0.00 N ATOM 102 CA CYS A 10 -0.982 -4.843 3.298 1.00 0.00 C ATOM 103 C CYS A 10 0.067 -5.949 3.382 1.00 0.00 C ATOM 104 O CYS A 10 0.756 -6.077 4.395 1.00 0.00 O ATOM 105 CB CYS A 10 -0.364 -3.480 2.983 1.00 0.00 C ATOM 106 SG CYS A 10 -1.584 -2.235 2.480 1.00 0.00 S ATOM 0 H CYS A 10 -1.123 -4.801 5.374 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.656 -5.105 2.482 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.171 -3.120 3.862 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.373 -3.598 2.188 1.00 0.00 H new ATOM 111 N ASN A 11 0.137 -6.770 2.339 1.00 0.00 N ATOM 112 CA ASN A 11 1.056 -7.906 2.300 1.00 0.00 C ATOM 113 C ASN A 11 2.516 -7.487 2.240 1.00 0.00 C ATOM 114 O ASN A 11 3.325 -7.925 3.060 1.00 0.00 O ATOM 115 CB ASN A 11 0.734 -8.812 1.107 1.00 0.00 C ATOM 116 CG ASN A 11 -0.525 -9.632 1.316 1.00 0.00 C ATOM 117 OD1 ASN A 11 -1.597 -9.098 1.595 1.00 0.00 O ATOM 118 ND2 ASN A 11 -0.404 -10.943 1.174 1.00 0.00 N ATOM 0 H ASN A 11 -0.437 -6.669 1.502 1.00 0.00 H new ATOM 0 HA ASN A 11 0.913 -8.450 3.233 1.00 0.00 H new ATOM 0 HB2 ASN A 11 0.620 -8.200 0.212 1.00 0.00 H new ATOM 0 HB3 ASN A 11 1.574 -9.483 0.929 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -1.217 -11.546 1.297 1.00 0.00 H new ATOM 0 HD22 ASN A 11 0.502 -11.349 0.942 1.00 0.00 H new ATOM 125 N THR A 12 2.854 -6.669 1.261 1.00 0.00 N ATOM 126 CA THR A 12 4.227 -6.220 1.083 1.00 0.00 C ATOM 127 C THR A 12 4.716 -5.415 2.292 1.00 0.00 C ATOM 128 O THR A 12 4.193 -4.334 2.599 1.00 0.00 O ATOM 129 CB THR A 12 4.384 -5.382 -0.195 1.00 0.00 C ATOM 130 OG1 THR A 12 3.869 -6.102 -1.318 1.00 0.00 O ATOM 131 CG2 THR A 12 5.843 -5.043 -0.450 1.00 0.00 C ATOM 0 H THR A 12 2.197 -6.300 0.574 1.00 0.00 H new ATOM 0 HA THR A 12 4.841 -7.116 0.990 1.00 0.00 H new ATOM 0 HB THR A 12 3.826 -4.456 -0.059 1.00 0.00 H new ATOM 0 HG1 THR A 12 2.925 -5.873 -1.449 1.00 0.00 H new ATOM 0 HG21 THR A 12 5.925 -4.450 -1.361 1.00 0.00 H new ATOM 0 HG22 THR A 12 6.236 -4.473 0.391 1.00 0.00 H new ATOM 0 HG23 THR A 12 6.416 -5.963 -0.564 1.00 0.00 H new ATOM 139 N PRO A 13 5.736 -5.939 2.995 1.00 0.00 N ATOM 140 CA PRO A 13 6.304 -5.284 4.172 1.00 0.00 C ATOM 141 C PRO A 13 6.810 -3.889 3.851 1.00 0.00 C ATOM 142 O PRO A 13 7.553 -3.683 2.884 1.00 0.00 O ATOM 143 CB PRO A 13 7.465 -6.193 4.579 1.00 0.00 C ATOM 144 CG PRO A 13 7.162 -7.514 3.957 1.00 0.00 C ATOM 145 CD PRO A 13 6.412 -7.212 2.692 1.00 0.00 C ATOM 0 HA PRO A 13 5.564 -5.154 4.961 1.00 0.00 H new ATOM 0 HB2 PRO A 13 8.417 -5.799 4.223 1.00 0.00 H new ATOM 0 HB3 PRO A 13 7.539 -6.276 5.663 1.00 0.00 H new ATOM 0 HG2 PRO A 13 8.078 -8.065 3.745 1.00 0.00 H new ATOM 0 HG3 PRO A 13 6.565 -8.133 4.627 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.084 -7.118 1.839 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.698 -7.999 2.450 1.00 0.00 H new ATOM 153 N GLY A 14 6.398 -2.931 4.658 1.00 0.00 N ATOM 154 CA GLY A 14 6.803 -1.563 4.444 1.00 0.00 C ATOM 155 C GLY A 14 5.722 -0.748 3.767 1.00 0.00 C ATOM 156 O GLY A 14 5.764 0.480 3.789 1.00 0.00 O ATOM 0 H GLY A 14 5.787 -3.077 5.462 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.055 -1.106 5.401 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.706 -1.544 3.834 1.00 0.00 H new ATOM 160 N CYS A 15 4.751 -1.423 3.161 1.00 0.00 N ATOM 161 CA CYS A 15 3.671 -0.719 2.490 1.00 0.00 C ATOM 162 C CYS A 15 2.527 -0.441 3.452 1.00 0.00 C ATOM 163 O CYS A 15 1.802 -1.349 3.859 1.00 0.00 O ATOM 164 CB CYS A 15 3.158 -1.507 1.284 1.00 0.00 C ATOM 165 SG CYS A 15 4.432 -1.837 0.026 1.00 0.00 S ATOM 0 H CYS A 15 4.691 -2.440 3.122 1.00 0.00 H new ATOM 0 HA CYS A 15 4.072 0.230 2.135 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.748 -2.456 1.630 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.339 -0.955 0.822 1.00 0.00 H new ATOM 170 N THR A 16 2.363 0.822 3.794 1.00 0.00 N ATOM 171 CA THR A 16 1.303 1.245 4.681 1.00 0.00 C ATOM 172 C THR A 16 0.001 1.357 3.904 1.00 0.00 C ATOM 173 O THR A 16 -0.002 1.825 2.762 1.00 0.00 O ATOM 174 CB THR A 16 1.641 2.595 5.339 1.00 0.00 C ATOM 175 OG1 THR A 16 2.242 3.472 4.374 1.00 0.00 O ATOM 176 CG2 THR A 16 2.587 2.404 6.514 1.00 0.00 C ATOM 0 H THR A 16 2.960 1.580 3.465 1.00 0.00 H new ATOM 0 HA THR A 16 1.194 0.501 5.470 1.00 0.00 H new ATOM 0 HB THR A 16 0.715 3.037 5.707 1.00 0.00 H new ATOM 0 HG1 THR A 16 2.453 4.330 4.798 1.00 0.00 H new ATOM 0 HG21 THR A 16 2.811 3.372 6.962 1.00 0.00 H new ATOM 0 HG22 THR A 16 2.118 1.760 7.258 1.00 0.00 H new ATOM 0 HG23 THR A 16 3.511 1.943 6.166 1.00 0.00 H new ATOM 184 N CYS A 17 -1.094 0.923 4.506 1.00 0.00 N ATOM 185 CA CYS A 17 -2.385 0.984 3.841 1.00 0.00 C ATOM 186 C CYS A 17 -2.782 2.434 3.574 1.00 0.00 C ATOM 187 O CYS A 17 -2.644 3.300 4.439 1.00 0.00 O ATOM 188 CB CYS A 17 -3.469 0.297 4.680 1.00 0.00 C ATOM 189 SG CYS A 17 -5.185 0.690 4.174 1.00 0.00 S ATOM 0 H CYS A 17 -1.116 0.528 5.446 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.295 0.458 2.891 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.325 -0.782 4.623 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.337 0.582 5.724 1.00 0.00 H new ATOM 194 N SER A 18 -3.281 2.687 2.381 1.00 0.00 N ATOM 195 CA SER A 18 -3.722 4.010 1.987 1.00 0.00 C ATOM 196 C SER A 18 -5.046 3.865 1.250 1.00 0.00 C ATOM 197 O SER A 18 -5.520 2.745 1.079 1.00 0.00 O ATOM 198 CB SER A 18 -2.671 4.690 1.108 1.00 0.00 C ATOM 199 OG SER A 18 -1.412 4.716 1.754 1.00 0.00 O ATOM 0 H SER A 18 -3.392 1.979 1.655 1.00 0.00 H new ATOM 0 HA SER A 18 -3.858 4.640 2.866 1.00 0.00 H new ATOM 0 HB2 SER A 18 -2.586 4.160 0.159 1.00 0.00 H new ATOM 0 HB3 SER A 18 -2.987 5.707 0.878 1.00 0.00 H new ATOM 0 HG SER A 18 -1.047 5.625 1.723 1.00 0.00 H new ATOM 205 N LYS A 19 -5.648 4.980 0.845 1.00 0.00 N ATOM 206 CA LYS A 19 -6.944 4.951 0.162 1.00 0.00 C ATOM 207 C LYS A 19 -6.979 3.955 -1.003 1.00 0.00 C ATOM 208 O LYS A 19 -6.594 4.282 -2.131 1.00 0.00 O ATOM 209 CB LYS A 19 -7.319 6.341 -0.351 1.00 0.00 C ATOM 210 CG LYS A 19 -8.819 6.515 -0.554 1.00 0.00 C ATOM 211 CD LYS A 19 -9.135 7.638 -1.528 1.00 0.00 C ATOM 212 CE LYS A 19 -8.823 7.234 -2.961 1.00 0.00 C ATOM 213 NZ LYS A 19 -9.629 6.057 -3.394 1.00 0.00 N ATOM 0 H LYS A 19 -5.262 5.915 0.976 1.00 0.00 H new ATOM 0 HA LYS A 19 -7.671 4.621 0.904 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -6.964 7.091 0.356 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -6.806 6.525 -1.295 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -9.245 5.583 -0.925 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -9.293 6.723 0.405 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -10.188 7.908 -1.445 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -8.557 8.524 -1.264 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -9.021 8.074 -3.626 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -7.762 7.000 -3.050 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -9.412 5.834 -4.386 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -9.397 5.238 -2.796 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -10.641 6.277 -3.302 1.00 0.00 H new ATOM 227 N ASN A 20 -7.469 2.752 -0.698 1.00 0.00 N ATOM 228 CA ASN A 20 -7.623 1.649 -1.656 1.00 0.00 C ATOM 229 C ASN A 20 -6.293 1.096 -2.176 1.00 0.00 C ATOM 230 O ASN A 20 -6.297 0.262 -3.075 1.00 0.00 O ATOM 231 CB ASN A 20 -8.492 2.063 -2.857 1.00 0.00 C ATOM 232 CG ASN A 20 -9.866 2.578 -2.466 1.00 0.00 C ATOM 233 OD1 ASN A 20 -10.010 3.710 -1.997 1.00 0.00 O ATOM 234 ND2 ASN A 20 -10.887 1.759 -2.664 1.00 0.00 N ATOM 0 H ASN A 20 -7.778 2.509 0.243 1.00 0.00 H new ATOM 0 HA ASN A 20 -8.115 0.856 -1.093 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -7.971 2.836 -3.422 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -8.610 1.207 -3.521 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -11.833 2.057 -2.427 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -10.727 0.830 -3.054 1.00 0.00 H new ATOM 241 N LYS A 21 -5.165 1.536 -1.634 1.00 0.00 N ATOM 242 CA LYS A 21 -3.874 1.026 -2.103 1.00 0.00 C ATOM 243 C LYS A 21 -2.779 1.129 -1.044 1.00 0.00 C ATOM 244 O LYS A 21 -2.807 2.011 -0.200 1.00 0.00 O ATOM 245 CB LYS A 21 -3.452 1.724 -3.405 1.00 0.00 C ATOM 246 CG LYS A 21 -3.680 3.228 -3.430 1.00 0.00 C ATOM 247 CD LYS A 21 -2.670 3.969 -2.579 1.00 0.00 C ATOM 248 CE LYS A 21 -2.830 5.475 -2.700 1.00 0.00 C ATOM 249 NZ LYS A 21 -2.582 5.949 -4.090 1.00 0.00 N ATOM 0 H LYS A 21 -5.111 2.228 -0.887 1.00 0.00 H new ATOM 0 HA LYS A 21 -4.009 -0.036 -2.306 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -2.394 1.529 -3.578 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -3.998 1.275 -4.234 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -3.621 3.587 -4.458 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -4.686 3.448 -3.073 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -2.786 3.673 -1.536 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -1.662 3.685 -2.881 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -3.837 5.759 -2.394 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -2.138 5.970 -2.019 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -1.923 6.753 -4.070 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -2.170 5.177 -4.652 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -3.480 6.248 -4.520 1.00 0.00 H new ATOM 263 N CYS A 22 -1.811 0.229 -1.114 1.00 0.00 N ATOM 264 CA CYS A 22 -0.690 0.220 -0.179 1.00 0.00 C ATOM 265 C CYS A 22 0.434 1.100 -0.713 1.00 0.00 C ATOM 266 O CYS A 22 0.740 1.075 -1.910 1.00 0.00 O ATOM 267 CB CYS A 22 -0.194 -1.207 0.030 1.00 0.00 C ATOM 268 SG CYS A 22 -1.523 -2.363 0.464 1.00 0.00 S ATOM 0 H CYS A 22 -1.777 -0.512 -1.814 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.021 0.616 0.781 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.297 -1.552 -0.880 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.557 -1.213 0.820 1.00 0.00 H new ATOM 273 N THR A 23 1.034 1.895 0.160 1.00 0.00 N ATOM 274 CA THR A 23 2.103 2.793 -0.243 1.00 0.00 C ATOM 275 C THR A 23 3.353 2.588 0.603 1.00 0.00 C ATOM 276 O THR A 23 3.273 2.386 1.811 1.00 0.00 O ATOM 277 CB THR A 23 1.663 4.265 -0.119 1.00 0.00 C ATOM 278 OG1 THR A 23 1.228 4.533 1.221 1.00 0.00 O ATOM 279 CG2 THR A 23 0.542 4.589 -1.093 1.00 0.00 C ATOM 0 H THR A 23 0.798 1.936 1.152 1.00 0.00 H new ATOM 0 HA THR A 23 2.331 2.562 -1.284 1.00 0.00 H new ATOM 0 HB THR A 23 2.520 4.894 -0.361 1.00 0.00 H new ATOM 0 HG1 THR A 23 0.257 4.412 1.280 1.00 0.00 H new ATOM 0 HG21 THR A 23 0.254 5.634 -0.981 1.00 0.00 H new ATOM 0 HG22 THR A 23 0.884 4.414 -2.113 1.00 0.00 H new ATOM 0 HG23 THR A 23 -0.317 3.951 -0.884 1.00 0.00 H new ATOM 287 N ARG A 24 4.509 2.675 -0.030 1.00 0.00 N ATOM 288 CA ARG A 24 5.765 2.542 0.669 1.00 0.00 C ATOM 289 C ARG A 24 6.242 3.930 1.046 1.00 0.00 C ATOM 290 O ARG A 24 6.799 4.644 0.212 1.00 0.00 O ATOM 291 CB ARG A 24 6.800 1.825 -0.202 1.00 0.00 C ATOM 292 CG ARG A 24 8.150 1.646 0.475 1.00 0.00 C ATOM 293 CD ARG A 24 9.066 0.751 -0.344 1.00 0.00 C ATOM 294 NE ARG A 24 8.522 -0.603 -0.490 1.00 0.00 N ATOM 295 CZ ARG A 24 8.430 -1.490 0.506 1.00 0.00 C ATOM 296 NH1 ARG A 24 8.938 -1.219 1.702 1.00 0.00 N ATOM 297 NH2 ARG A 24 7.848 -2.662 0.297 1.00 0.00 N ATOM 0 H ARG A 24 4.599 2.838 -1.033 1.00 0.00 H new ATOM 0 HA ARG A 24 5.630 1.939 1.567 1.00 0.00 H new ATOM 0 HB2 ARG A 24 6.411 0.846 -0.481 1.00 0.00 H new ATOM 0 HB3 ARG A 24 6.938 2.388 -1.125 1.00 0.00 H new ATOM 0 HG2 ARG A 24 8.620 2.619 0.616 1.00 0.00 H new ATOM 0 HG3 ARG A 24 8.008 1.215 1.466 1.00 0.00 H new ATOM 0 HD2 ARG A 24 9.215 1.190 -1.330 1.00 0.00 H new ATOM 0 HD3 ARG A 24 10.045 0.699 0.133 1.00 0.00 H new ATOM 0 HE ARG A 24 8.192 -0.887 -1.412 1.00 0.00 H new ATOM 0 HH11 ARG A 24 9.404 -0.327 1.868 1.00 0.00 H new ATOM 0 HH12 ARG A 24 8.862 -1.903 2.455 1.00 0.00 H new ATOM 0 HH21 ARG A 24 7.470 -2.887 -0.623 1.00 0.00 H new ATOM 0 HH22 ARG A 24 7.778 -3.339 1.057 1.00 0.00 H new ATOM 311 N ASN A 25 5.966 4.319 2.284 1.00 0.00 N ATOM 312 CA ASN A 25 6.318 5.648 2.778 1.00 0.00 C ATOM 313 C ASN A 25 5.637 6.699 1.900 1.00 0.00 C ATOM 314 O ASN A 25 6.234 7.704 1.520 1.00 0.00 O ATOM 315 CB ASN A 25 7.842 5.850 2.791 1.00 0.00 C ATOM 316 CG ASN A 25 8.295 6.889 3.807 1.00 0.00 C ATOM 317 OD1 ASN A 25 9.198 6.492 4.693 1.00 0.00 O flip ATOM 318 ND2 ASN A 25 7.851 8.032 3.798 1.00 0.00 N flip ATOM 0 H ASN A 25 5.496 3.729 2.971 1.00 0.00 H new ATOM 0 HA ASN A 25 5.971 5.752 3.806 1.00 0.00 H new ATOM 0 HB2 ASN A 25 8.327 4.899 3.011 1.00 0.00 H new ATOM 0 HB3 ASN A 25 8.171 6.154 1.797 1.00 0.00 H new ATOM 0 HD21 ASN A 25 7.157 8.304 3.102 1.00 0.00 H new ATOM 0 HD22 ASN A 25 8.176 8.711 4.487 1.00 0.00 H new ATOM 325 N GLY A 26 4.375 6.439 1.569 1.00 0.00 N ATOM 326 CA GLY A 26 3.623 7.355 0.737 1.00 0.00 C ATOM 327 C GLY A 26 3.700 7.030 -0.748 1.00 0.00 C ATOM 328 O GLY A 26 2.842 7.464 -1.518 1.00 0.00 O ATOM 0 H GLY A 26 3.861 5.608 1.864 1.00 0.00 H new ATOM 0 HA2 GLY A 26 2.579 7.343 1.050 1.00 0.00 H new ATOM 0 HA3 GLY A 26 3.993 8.367 0.899 1.00 0.00 H new ATOM 332 N LEU A 27 4.720 6.282 -1.164 1.00 0.00 N ATOM 333 CA LEU A 27 4.879 5.937 -2.573 1.00 0.00 C ATOM 334 C LEU A 27 3.949 4.789 -2.972 1.00 0.00 C ATOM 335 O LEU A 27 4.111 3.656 -2.519 1.00 0.00 O ATOM 336 CB LEU A 27 6.332 5.559 -2.865 1.00 0.00 C ATOM 337 CG LEU A 27 6.676 5.431 -4.349 1.00 0.00 C ATOM 338 CD1 LEU A 27 6.570 6.781 -5.042 1.00 0.00 C ATOM 339 CD2 LEU A 27 8.068 4.844 -4.526 1.00 0.00 C ATOM 0 H LEU A 27 5.443 5.906 -0.550 1.00 0.00 H new ATOM 0 HA LEU A 27 4.611 6.812 -3.164 1.00 0.00 H new ATOM 0 HB2 LEU A 27 6.984 6.309 -2.419 1.00 0.00 H new ATOM 0 HB3 LEU A 27 6.552 4.612 -2.373 1.00 0.00 H new ATOM 0 HG LEU A 27 5.958 4.753 -4.811 1.00 0.00 H new ATOM 0 HD11 LEU A 27 6.819 6.669 -6.097 1.00 0.00 H new ATOM 0 HD12 LEU A 27 5.552 7.160 -4.947 1.00 0.00 H new ATOM 0 HD13 LEU A 27 7.263 7.483 -4.579 1.00 0.00 H new ATOM 0 HD21 LEU A 27 8.295 4.760 -5.589 1.00 0.00 H new ATOM 0 HD22 LEU A 27 8.801 5.495 -4.048 1.00 0.00 H new ATOM 0 HD23 LEU A 27 8.107 3.856 -4.068 1.00 0.00 H new ATOM 351 N PRO A 28 2.961 5.066 -3.841 1.00 0.00 N ATOM 352 CA PRO A 28 2.003 4.065 -4.312 1.00 0.00 C ATOM 353 C PRO A 28 2.595 3.155 -5.379 1.00 0.00 C ATOM 354 O PRO A 28 2.084 3.069 -6.493 1.00 0.00 O ATOM 355 CB PRO A 28 0.855 4.898 -4.901 1.00 0.00 C ATOM 356 CG PRO A 28 1.211 6.333 -4.660 1.00 0.00 C ATOM 357 CD PRO A 28 2.697 6.374 -4.443 1.00 0.00 C ATOM 0 HA PRO A 28 1.690 3.401 -3.506 1.00 0.00 H new ATOM 0 HB2 PRO A 28 0.738 4.700 -5.966 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -0.092 4.647 -4.424 1.00 0.00 H new ATOM 0 HG2 PRO A 28 0.926 6.951 -5.511 1.00 0.00 H new ATOM 0 HG3 PRO A 28 0.681 6.723 -3.791 1.00 0.00 H new ATOM 0 HD2 PRO A 28 3.241 6.508 -5.378 1.00 0.00 H new ATOM 0 HD3 PRO A 28 2.989 7.191 -3.784 1.00 0.00 H new ATOM 365 N VAL A 29 3.676 2.497 -5.026 1.00 0.00 N ATOM 366 CA VAL A 29 4.367 1.601 -5.945 1.00 0.00 C ATOM 367 C VAL A 29 4.072 0.140 -5.610 1.00 0.00 C ATOM 368 O VAL A 29 4.297 -0.752 -6.423 1.00 0.00 O ATOM 369 CB VAL A 29 5.894 1.854 -5.922 1.00 0.00 C ATOM 370 CG1 VAL A 29 6.498 1.442 -4.587 1.00 0.00 C ATOM 371 CG2 VAL A 29 6.588 1.142 -7.075 1.00 0.00 C ATOM 0 H VAL A 29 4.104 2.562 -4.102 1.00 0.00 H new ATOM 0 HA VAL A 29 3.996 1.808 -6.949 1.00 0.00 H new ATOM 0 HB VAL A 29 6.053 2.925 -6.047 1.00 0.00 H new ATOM 0 HG11 VAL A 29 7.571 1.631 -4.600 1.00 0.00 H new ATOM 0 HG12 VAL A 29 6.037 2.019 -3.786 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.318 0.380 -4.419 1.00 0.00 H new ATOM 0 HG21 VAL A 29 7.659 1.339 -7.032 1.00 0.00 H new ATOM 0 HG22 VAL A 29 6.413 0.069 -6.998 1.00 0.00 H new ATOM 0 HG23 VAL A 29 6.190 1.508 -8.021 1.00 0.00 H new TER 381 VAL A 29