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 18 SER OG : rot -131:sc= 0.989 USER MOD Set 1.2: A 23 THR OG1 : rot -98:sc= 1.17 USER MOD Single : A 1 CYS N :NH3+ 172:sc= -0.109 (180deg=-0.255) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.0161 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= 1.84 K(o=1.8,f=-5.3!) USER MOD Single : A 12 THR OG1 : rot 140:sc= -2.08! USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc= -0.358 X(o=-0.36,f=-0.45) USER MOD Single : A 21 LYS NZ :NH3+ 175:sc= 2.38 (180deg=2.28) USER MOD Single : A 25 ASN : amide:sc= -2.44! C(o=-2.4!,f=-4.7!) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.378 0.080 -4.445 1.00 0.00 N ATOM 2 CA CYS A 1 3.066 -1.284 -4.058 1.00 0.00 C ATOM 3 C CYS A 1 1.923 -1.838 -4.904 1.00 0.00 C ATOM 4 O CYS A 1 1.946 -2.991 -5.322 1.00 0.00 O ATOM 5 CB CYS A 1 2.706 -1.313 -2.581 1.00 0.00 C ATOM 6 SG CYS A 1 3.896 -0.417 -1.528 1.00 0.00 S ATOM 0 H1 CYS A 1 4.061 0.484 -3.773 1.00 0.00 H new ATOM 0 H3 CYS A 1 2.508 0.650 -4.439 1.00 0.00 H new ATOM 0 HA CYS A 1 3.938 -1.915 -4.228 1.00 0.00 H new ATOM 0 HB2 CYS A 1 1.715 -0.879 -2.447 1.00 0.00 H new ATOM 0 HB3 CYS A 1 2.647 -2.350 -2.249 1.00 0.00 H new ATOM 11 N GLY A 2 0.938 -0.991 -5.164 1.00 0.00 N ATOM 12 CA GLY A 2 -0.204 -1.375 -5.979 1.00 0.00 C ATOM 13 C GLY A 2 -1.241 -2.199 -5.235 1.00 0.00 C ATOM 14 O GLY A 2 -2.448 -2.023 -5.446 1.00 0.00 O ATOM 0 H GLY A 2 0.907 -0.031 -4.821 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -0.680 -0.475 -6.368 1.00 0.00 H new ATOM 0 HA3 GLY A 2 0.150 -1.944 -6.838 1.00 0.00 H new ATOM 18 N GLU A 3 -0.766 -3.096 -4.382 1.00 0.00 N ATOM 19 CA GLU A 3 -1.621 -3.985 -3.595 1.00 0.00 C ATOM 20 C GLU A 3 -2.663 -3.216 -2.784 1.00 0.00 C ATOM 21 O GLU A 3 -2.545 -2.004 -2.575 1.00 0.00 O ATOM 22 CB GLU A 3 -0.766 -4.827 -2.664 1.00 0.00 C ATOM 23 CG GLU A 3 0.300 -5.633 -3.389 1.00 0.00 C ATOM 24 CD GLU A 3 -0.256 -6.869 -4.061 1.00 0.00 C ATOM 25 OE1 GLU A 3 -0.631 -7.815 -3.335 1.00 0.00 O ATOM 26 OE2 GLU A 3 -0.323 -6.892 -5.304 1.00 0.00 O ATOM 0 H GLU A 3 0.231 -3.231 -4.213 1.00 0.00 H new ATOM 0 HA GLU A 3 -2.158 -4.627 -4.294 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -0.285 -4.175 -1.935 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -1.410 -5.508 -2.107 1.00 0.00 H new ATOM 0 HG2 GLU A 3 0.779 -5.002 -4.138 1.00 0.00 H new ATOM 0 HG3 GLU A 3 1.072 -5.928 -2.679 1.00 0.00 H new ATOM 33 N THR A 4 -3.692 -3.928 -2.354 1.00 0.00 N ATOM 34 CA THR A 4 -4.773 -3.355 -1.592 1.00 0.00 C ATOM 35 C THR A 4 -4.768 -3.839 -0.144 1.00 0.00 C ATOM 36 O THR A 4 -4.282 -4.928 0.157 1.00 0.00 O ATOM 37 CB THR A 4 -6.107 -3.742 -2.226 1.00 0.00 C ATOM 38 OG1 THR A 4 -6.024 -5.072 -2.759 1.00 0.00 O ATOM 39 CG2 THR A 4 -6.504 -2.773 -3.325 1.00 0.00 C ATOM 0 H THR A 4 -3.795 -4.928 -2.529 1.00 0.00 H new ATOM 0 HA THR A 4 -4.638 -2.273 -1.597 1.00 0.00 H new ATOM 0 HB THR A 4 -6.871 -3.702 -1.450 1.00 0.00 H new ATOM 0 HG1 THR A 4 -6.883 -5.317 -3.163 1.00 0.00 H new ATOM 0 HG21 THR A 4 -7.458 -3.080 -3.753 1.00 0.00 H new ATOM 0 HG22 THR A 4 -6.599 -1.770 -2.909 1.00 0.00 H new ATOM 0 HG23 THR A 4 -5.740 -2.772 -4.103 1.00 0.00 H new ATOM 47 N CYS A 5 -5.344 -3.040 0.742 1.00 0.00 N ATOM 48 CA CYS A 5 -5.437 -3.401 2.148 1.00 0.00 C ATOM 49 C CYS A 5 -6.812 -3.966 2.471 1.00 0.00 C ATOM 50 O CYS A 5 -7.835 -3.418 2.059 1.00 0.00 O ATOM 51 CB CYS A 5 -5.104 -2.213 3.055 1.00 0.00 C ATOM 52 SG CYS A 5 -5.501 -0.574 2.378 1.00 0.00 S ATOM 0 H CYS A 5 -5.755 -2.135 0.511 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.697 -4.177 2.341 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.639 -2.337 3.997 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.039 -2.243 3.287 1.00 0.00 H new ATOM 57 N VAL A 6 -6.822 -5.068 3.212 1.00 0.00 N ATOM 58 CA VAL A 6 -8.055 -5.739 3.612 1.00 0.00 C ATOM 59 C VAL A 6 -8.678 -4.998 4.789 1.00 0.00 C ATOM 60 O VAL A 6 -8.914 -5.559 5.860 1.00 0.00 O ATOM 61 CB VAL A 6 -7.802 -7.217 3.990 1.00 0.00 C ATOM 62 CG1 VAL A 6 -9.112 -7.993 4.061 1.00 0.00 C ATOM 63 CG2 VAL A 6 -6.846 -7.871 3.003 1.00 0.00 C ATOM 0 H VAL A 6 -5.975 -5.523 3.553 1.00 0.00 H new ATOM 0 HA VAL A 6 -8.740 -5.728 2.764 1.00 0.00 H new ATOM 0 HB VAL A 6 -7.341 -7.237 4.978 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -8.907 -9.030 4.329 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -9.760 -7.545 4.815 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -9.607 -7.960 3.091 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -6.683 -8.910 3.289 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -7.275 -7.833 2.002 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -5.895 -7.339 3.011 1.00 0.00 H new ATOM 73 N GLY A 7 -8.896 -3.719 4.583 1.00 0.00 N ATOM 74 CA GLY A 7 -9.452 -2.871 5.614 1.00 0.00 C ATOM 75 C GLY A 7 -8.396 -1.960 6.188 1.00 0.00 C ATOM 76 O GLY A 7 -8.624 -0.769 6.382 1.00 0.00 O ATOM 0 H GLY A 7 -8.695 -3.240 3.705 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -10.266 -2.276 5.201 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.877 -3.486 6.407 1.00 0.00 H new ATOM 80 N GLY A 8 -7.227 -2.527 6.445 1.00 0.00 N ATOM 81 CA GLY A 8 -6.131 -1.755 6.984 1.00 0.00 C ATOM 82 C GLY A 8 -4.872 -2.578 7.134 1.00 0.00 C ATOM 83 O GLY A 8 -4.076 -2.345 8.041 1.00 0.00 O ATOM 0 H GLY A 8 -7.019 -3.513 6.288 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.932 -0.905 6.331 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.417 -1.351 7.955 1.00 0.00 H new ATOM 87 N THR A 9 -4.677 -3.534 6.238 1.00 0.00 N ATOM 88 CA THR A 9 -3.498 -4.378 6.276 1.00 0.00 C ATOM 89 C THR A 9 -2.942 -4.550 4.880 1.00 0.00 C ATOM 90 O THR A 9 -3.693 -4.725 3.928 1.00 0.00 O ATOM 91 CB THR A 9 -3.792 -5.761 6.867 1.00 0.00 C ATOM 92 OG1 THR A 9 -5.007 -6.283 6.310 1.00 0.00 O ATOM 93 CG2 THR A 9 -3.900 -5.704 8.385 1.00 0.00 C ATOM 0 H THR A 9 -5.322 -3.743 5.476 1.00 0.00 H new ATOM 0 HA THR A 9 -2.771 -3.882 6.919 1.00 0.00 H new ATOM 0 HB THR A 9 -2.962 -6.420 6.612 1.00 0.00 H new ATOM 0 HG1 THR A 9 -5.188 -7.168 6.691 1.00 0.00 H new ATOM 0 HG21 THR A 9 -4.109 -6.701 8.773 1.00 0.00 H new ATOM 0 HG22 THR A 9 -2.961 -5.342 8.803 1.00 0.00 H new ATOM 0 HG23 THR A 9 -4.708 -5.028 8.667 1.00 0.00 H new ATOM 101 N CYS A 10 -1.639 -4.502 4.760 1.00 0.00 N ATOM 102 CA CYS A 10 -1.001 -4.648 3.471 1.00 0.00 C ATOM 103 C CYS A 10 0.027 -5.768 3.501 1.00 0.00 C ATOM 104 O CYS A 10 0.881 -5.826 4.385 1.00 0.00 O ATOM 105 CB CYS A 10 -0.380 -3.317 3.049 1.00 0.00 C ATOM 106 SG CYS A 10 -1.599 -2.110 2.447 1.00 0.00 S ATOM 0 H CYS A 10 -0.996 -4.363 5.540 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.750 -4.923 2.729 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.156 -2.889 3.897 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.356 -3.500 2.266 1.00 0.00 H new ATOM 111 N ASN A 11 -0.096 -6.668 2.535 1.00 0.00 N ATOM 112 CA ASN A 11 0.781 -7.827 2.417 1.00 0.00 C ATOM 113 C ASN A 11 2.189 -7.438 1.994 1.00 0.00 C ATOM 114 O ASN A 11 3.156 -8.111 2.346 1.00 0.00 O ATOM 115 CB ASN A 11 0.188 -8.843 1.430 1.00 0.00 C ATOM 116 CG ASN A 11 -0.247 -8.213 0.115 1.00 0.00 C ATOM 117 OD1 ASN A 11 -1.033 -7.268 0.100 1.00 0.00 O ATOM 118 ND2 ASN A 11 0.248 -8.741 -0.995 1.00 0.00 N ATOM 0 H ASN A 11 -0.809 -6.615 1.808 1.00 0.00 H new ATOM 0 HA ASN A 11 0.854 -8.284 3.404 1.00 0.00 H new ATOM 0 HB2 ASN A 11 0.927 -9.618 1.228 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -0.669 -9.333 1.893 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -0.021 -8.363 -1.903 1.00 0.00 H new ATOM 0 HD22 ASN A 11 0.898 -9.525 -0.941 1.00 0.00 H new ATOM 125 N THR A 12 2.307 -6.364 1.235 1.00 0.00 N ATOM 126 CA THR A 12 3.598 -5.906 0.773 1.00 0.00 C ATOM 127 C THR A 12 4.382 -5.262 1.917 1.00 0.00 C ATOM 128 O THR A 12 3.938 -4.272 2.509 1.00 0.00 O ATOM 129 CB THR A 12 3.426 -4.899 -0.361 1.00 0.00 C ATOM 130 OG1 THR A 12 2.291 -5.255 -1.151 1.00 0.00 O ATOM 131 CG2 THR A 12 4.668 -4.845 -1.239 1.00 0.00 C ATOM 0 H THR A 12 1.520 -5.793 0.926 1.00 0.00 H new ATOM 0 HA THR A 12 4.155 -6.769 0.406 1.00 0.00 H new ATOM 0 HB THR A 12 3.275 -3.912 0.076 1.00 0.00 H new ATOM 0 HG1 THR A 12 1.799 -4.445 -1.401 1.00 0.00 H new ATOM 0 HG21 THR A 12 4.517 -4.120 -2.038 1.00 0.00 H new ATOM 0 HG22 THR A 12 5.527 -4.548 -0.637 1.00 0.00 H new ATOM 0 HG23 THR A 12 4.851 -5.829 -1.671 1.00 0.00 H new ATOM 139 N PRO A 13 5.556 -5.820 2.249 1.00 0.00 N ATOM 140 CA PRO A 13 6.396 -5.308 3.331 1.00 0.00 C ATOM 141 C PRO A 13 6.763 -3.840 3.141 1.00 0.00 C ATOM 142 O PRO A 13 7.192 -3.424 2.061 1.00 0.00 O ATOM 143 CB PRO A 13 7.654 -6.186 3.274 1.00 0.00 C ATOM 144 CG PRO A 13 7.606 -6.867 1.947 1.00 0.00 C ATOM 145 CD PRO A 13 6.150 -7.000 1.605 1.00 0.00 C ATOM 0 HA PRO A 13 5.879 -5.351 4.290 1.00 0.00 H new ATOM 0 HB2 PRO A 13 8.557 -5.584 3.374 1.00 0.00 H new ATOM 0 HB3 PRO A 13 7.663 -6.912 4.087 1.00 0.00 H new ATOM 0 HG2 PRO A 13 8.133 -6.286 1.190 1.00 0.00 H new ATOM 0 HG3 PRO A 13 8.088 -7.844 1.992 1.00 0.00 H new ATOM 0 HD2 PRO A 13 5.986 -6.999 0.527 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.727 -7.927 1.991 1.00 0.00 H new ATOM 153 N GLY A 14 6.586 -3.063 4.201 1.00 0.00 N ATOM 154 CA GLY A 14 6.899 -1.650 4.154 1.00 0.00 C ATOM 155 C GLY A 14 5.782 -0.805 3.569 1.00 0.00 C ATOM 156 O GLY A 14 5.860 0.421 3.585 1.00 0.00 O ATOM 0 H GLY A 14 6.228 -3.390 5.099 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.119 -1.300 5.163 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.803 -1.505 3.562 1.00 0.00 H new ATOM 160 N CYS A 15 4.745 -1.445 3.046 1.00 0.00 N ATOM 161 CA CYS A 15 3.640 -0.701 2.462 1.00 0.00 C ATOM 162 C CYS A 15 2.522 -0.481 3.472 1.00 0.00 C ATOM 163 O CYS A 15 1.965 -1.429 4.025 1.00 0.00 O ATOM 164 CB CYS A 15 3.100 -1.415 1.224 1.00 0.00 C ATOM 165 SG CYS A 15 4.361 -1.730 -0.052 1.00 0.00 S ATOM 0 H CYS A 15 4.646 -2.460 3.014 1.00 0.00 H new ATOM 0 HA CYS A 15 4.024 0.275 2.164 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.658 -2.364 1.527 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.300 -0.815 0.790 1.00 0.00 H new ATOM 170 N THR A 16 2.188 0.780 3.686 1.00 0.00 N ATOM 171 CA THR A 16 1.128 1.159 4.594 1.00 0.00 C ATOM 172 C THR A 16 -0.176 1.280 3.814 1.00 0.00 C ATOM 173 O THR A 16 -0.168 1.673 2.647 1.00 0.00 O ATOM 174 CB THR A 16 1.448 2.500 5.277 1.00 0.00 C ATOM 175 OG1 THR A 16 2.866 2.631 5.432 1.00 0.00 O ATOM 176 CG2 THR A 16 0.780 2.584 6.641 1.00 0.00 C ATOM 0 H THR A 16 2.648 1.569 3.232 1.00 0.00 H new ATOM 0 HA THR A 16 1.033 0.395 5.366 1.00 0.00 H new ATOM 0 HB THR A 16 1.066 3.307 4.652 1.00 0.00 H new ATOM 0 HG1 THR A 16 3.070 3.486 5.865 1.00 0.00 H new ATOM 0 HG21 THR A 16 1.020 3.540 7.105 1.00 0.00 H new ATOM 0 HG22 THR A 16 -0.300 2.499 6.523 1.00 0.00 H new ATOM 0 HG23 THR A 16 1.141 1.773 7.273 1.00 0.00 H new ATOM 184 N CYS A 17 -1.287 0.926 4.440 1.00 0.00 N ATOM 185 CA CYS A 17 -2.578 0.995 3.771 1.00 0.00 C ATOM 186 C CYS A 17 -2.953 2.440 3.446 1.00 0.00 C ATOM 187 O CYS A 17 -2.817 3.333 4.283 1.00 0.00 O ATOM 188 CB CYS A 17 -3.672 0.363 4.638 1.00 0.00 C ATOM 189 SG CYS A 17 -5.372 0.619 4.017 1.00 0.00 S ATOM 0 H CYS A 17 -1.322 0.590 5.403 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.495 0.437 2.838 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.484 -0.708 4.715 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.601 0.772 5.646 1.00 0.00 H new ATOM 194 N SER A 18 -3.433 2.657 2.235 1.00 0.00 N ATOM 195 CA SER A 18 -3.856 3.971 1.789 1.00 0.00 C ATOM 196 C SER A 18 -5.111 3.810 0.935 1.00 0.00 C ATOM 197 O SER A 18 -5.636 2.703 0.844 1.00 0.00 O ATOM 198 CB SER A 18 -2.735 4.662 1.004 1.00 0.00 C ATOM 199 OG SER A 18 -1.554 4.748 1.784 1.00 0.00 O ATOM 0 H SER A 18 -3.540 1.926 1.532 1.00 0.00 H new ATOM 0 HA SER A 18 -4.082 4.602 2.649 1.00 0.00 H new ATOM 0 HB2 SER A 18 -2.532 4.108 0.088 1.00 0.00 H new ATOM 0 HB3 SER A 18 -3.054 5.661 0.708 1.00 0.00 H new ATOM 0 HG SER A 18 -1.206 5.664 1.751 1.00 0.00 H new ATOM 205 N LYS A 19 -5.589 4.904 0.337 1.00 0.00 N ATOM 206 CA LYS A 19 -6.809 4.901 -0.493 1.00 0.00 C ATOM 207 C LYS A 19 -6.841 3.757 -1.514 1.00 0.00 C ATOM 208 O LYS A 19 -6.442 3.929 -2.666 1.00 0.00 O ATOM 209 CB LYS A 19 -6.955 6.241 -1.218 1.00 0.00 C ATOM 210 CG LYS A 19 -7.140 7.429 -0.286 1.00 0.00 C ATOM 211 CD LYS A 19 -7.320 8.722 -1.065 1.00 0.00 C ATOM 212 CE LYS A 19 -7.534 9.908 -0.137 1.00 0.00 C ATOM 213 NZ LYS A 19 -7.725 11.177 -0.891 1.00 0.00 N ATOM 0 H LYS A 19 -5.146 5.820 0.411 1.00 0.00 H new ATOM 0 HA LYS A 19 -7.647 4.746 0.187 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -6.071 6.408 -1.833 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -7.808 6.186 -1.894 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -8.009 7.262 0.351 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -6.275 7.516 0.371 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -6.442 8.899 -1.686 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -8.172 8.627 -1.738 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -8.406 9.724 0.491 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -6.677 10.007 0.529 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -7.868 11.960 -0.222 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -6.883 11.366 -1.471 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -8.558 11.092 -1.508 1.00 0.00 H new ATOM 227 N ASN A 20 -7.326 2.594 -1.063 1.00 0.00 N ATOM 228 CA ASN A 20 -7.439 1.386 -1.887 1.00 0.00 C ATOM 229 C ASN A 20 -6.082 0.987 -2.481 1.00 0.00 C ATOM 230 O ASN A 20 -6.010 0.277 -3.488 1.00 0.00 O ATOM 231 CB ASN A 20 -8.484 1.609 -2.994 1.00 0.00 C ATOM 232 CG ASN A 20 -8.849 0.337 -3.740 1.00 0.00 C ATOM 233 OD1 ASN A 20 -9.161 -0.685 -3.136 1.00 0.00 O ATOM 234 ND2 ASN A 20 -8.834 0.400 -5.066 1.00 0.00 N ATOM 0 H ASN A 20 -7.654 2.464 -0.106 1.00 0.00 H new ATOM 0 HA ASN A 20 -7.767 0.562 -1.253 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -9.385 2.035 -2.553 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -8.100 2.341 -3.704 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -9.088 -0.419 -5.618 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -8.569 1.268 -5.532 1.00 0.00 H new ATOM 241 N LYS A 21 -5.004 1.461 -1.865 1.00 0.00 N ATOM 242 CA LYS A 21 -3.658 1.182 -2.335 1.00 0.00 C ATOM 243 C LYS A 21 -2.650 1.178 -1.201 1.00 0.00 C ATOM 244 O LYS A 21 -2.718 2.008 -0.305 1.00 0.00 O ATOM 245 CB LYS A 21 -3.249 2.248 -3.343 1.00 0.00 C ATOM 246 CG LYS A 21 -4.014 2.162 -4.640 1.00 0.00 C ATOM 247 CD LYS A 21 -3.280 1.300 -5.638 1.00 0.00 C ATOM 248 CE LYS A 21 -4.234 0.503 -6.510 1.00 0.00 C ATOM 249 NZ LYS A 21 -4.836 -0.636 -5.761 1.00 0.00 N ATOM 0 H LYS A 21 -5.041 2.046 -1.030 1.00 0.00 H new ATOM 0 HA LYS A 21 -3.665 0.192 -2.791 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -3.402 3.233 -2.903 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -2.183 2.153 -3.550 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -5.006 1.749 -4.456 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -4.156 3.162 -5.051 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -2.652 1.930 -6.269 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -2.616 0.617 -5.108 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -5.025 1.157 -6.878 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -3.701 0.125 -7.383 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -5.545 -1.108 -6.358 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -4.091 -1.315 -5.505 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -5.293 -0.281 -4.897 1.00 0.00 H new ATOM 263 N CYS A 22 -1.698 0.269 -1.262 1.00 0.00 N ATOM 264 CA CYS A 22 -0.650 0.205 -0.262 1.00 0.00 C ATOM 265 C CYS A 22 0.501 1.093 -0.718 1.00 0.00 C ATOM 266 O CYS A 22 0.930 1.014 -1.872 1.00 0.00 O ATOM 267 CB CYS A 22 -0.184 -1.233 -0.065 1.00 0.00 C ATOM 268 SG CYS A 22 -1.519 -2.359 0.438 1.00 0.00 S ATOM 0 H CYS A 22 -1.628 -0.437 -1.995 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.028 0.558 0.698 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.257 -1.595 -0.994 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.602 -1.253 0.690 1.00 0.00 H new ATOM 273 N THR A 23 0.972 1.962 0.158 1.00 0.00 N ATOM 274 CA THR A 23 2.044 2.874 -0.192 1.00 0.00 C ATOM 275 C THR A 23 3.302 2.593 0.618 1.00 0.00 C ATOM 276 O THR A 23 3.244 2.384 1.825 1.00 0.00 O ATOM 277 CB THR A 23 1.620 4.338 0.036 1.00 0.00 C ATOM 278 OG1 THR A 23 1.165 4.513 1.384 1.00 0.00 O ATOM 279 CG2 THR A 23 0.515 4.745 -0.926 1.00 0.00 C ATOM 0 H THR A 23 0.630 2.055 1.114 1.00 0.00 H new ATOM 0 HA THR A 23 2.260 2.717 -1.249 1.00 0.00 H new ATOM 0 HB THR A 23 2.489 4.971 -0.145 1.00 0.00 H new ATOM 0 HG1 THR A 23 0.186 4.473 1.407 1.00 0.00 H new ATOM 0 HG21 THR A 23 0.236 5.783 -0.742 1.00 0.00 H new ATOM 0 HG22 THR A 23 0.869 4.641 -1.952 1.00 0.00 H new ATOM 0 HG23 THR A 23 -0.353 4.104 -0.775 1.00 0.00 H new ATOM 287 N ARG A 24 4.442 2.622 -0.042 1.00 0.00 N ATOM 288 CA ARG A 24 5.705 2.410 0.630 1.00 0.00 C ATOM 289 C ARG A 24 6.286 3.768 0.954 1.00 0.00 C ATOM 290 O ARG A 24 6.595 4.535 0.046 1.00 0.00 O ATOM 291 CB ARG A 24 6.658 1.591 -0.242 1.00 0.00 C ATOM 292 CG ARG A 24 8.023 1.370 0.386 1.00 0.00 C ATOM 293 CD ARG A 24 8.817 0.322 -0.374 1.00 0.00 C ATOM 294 NE ARG A 24 8.284 -1.025 -0.162 1.00 0.00 N ATOM 295 CZ ARG A 24 8.685 -2.101 -0.833 1.00 0.00 C ATOM 296 NH1 ARG A 24 9.575 -1.985 -1.815 1.00 0.00 N ATOM 297 NH2 ARG A 24 8.193 -3.296 -0.524 1.00 0.00 N ATOM 0 H ARG A 24 4.518 2.791 -1.045 1.00 0.00 H new ATOM 0 HA ARG A 24 5.555 1.841 1.547 1.00 0.00 H new ATOM 0 HB2 ARG A 24 6.203 0.623 -0.451 1.00 0.00 H new ATOM 0 HB3 ARG A 24 6.786 2.097 -1.199 1.00 0.00 H new ATOM 0 HG2 ARG A 24 8.576 2.309 0.399 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.902 1.057 1.423 1.00 0.00 H new ATOM 0 HD2 ARG A 24 8.801 0.556 -1.439 1.00 0.00 H new ATOM 0 HD3 ARG A 24 9.859 0.355 -0.056 1.00 0.00 H new ATOM 0 HE ARG A 24 7.559 -1.146 0.545 1.00 0.00 H new ATOM 0 HH11 ARG A 24 9.952 -1.068 -2.056 1.00 0.00 H new ATOM 0 HH12 ARG A 24 9.880 -2.813 -2.327 1.00 0.00 H new ATOM 0 HH21 ARG A 24 7.509 -3.387 0.227 1.00 0.00 H new ATOM 0 HH22 ARG A 24 8.500 -4.122 -1.038 1.00 0.00 H new ATOM 311 N ASN A 25 6.370 4.071 2.248 1.00 0.00 N ATOM 312 CA ASN A 25 6.856 5.365 2.743 1.00 0.00 C ATOM 313 C ASN A 25 6.192 6.529 1.998 1.00 0.00 C ATOM 314 O ASN A 25 6.816 7.558 1.737 1.00 0.00 O ATOM 315 CB ASN A 25 8.400 5.491 2.718 1.00 0.00 C ATOM 316 CG ASN A 25 9.039 5.373 1.341 1.00 0.00 C ATOM 317 OD1 ASN A 25 9.285 4.273 0.846 1.00 0.00 O ATOM 318 ND2 ASN A 25 9.310 6.508 0.711 1.00 0.00 N ATOM 0 H ASN A 25 6.102 3.424 2.990 1.00 0.00 H new ATOM 0 HA ASN A 25 6.565 5.416 3.792 1.00 0.00 H new ATOM 0 HB2 ASN A 25 8.677 6.454 3.148 1.00 0.00 H new ATOM 0 HB3 ASN A 25 8.822 4.721 3.364 1.00 0.00 H new ATOM 0 HD21 ASN A 25 9.736 6.488 -0.215 1.00 0.00 H new ATOM 0 HD22 ASN A 25 9.092 7.401 1.153 1.00 0.00 H new ATOM 325 N GLY A 26 4.906 6.359 1.682 1.00 0.00 N ATOM 326 CA GLY A 26 4.160 7.401 0.997 1.00 0.00 C ATOM 327 C GLY A 26 4.050 7.197 -0.508 1.00 0.00 C ATOM 328 O GLY A 26 3.225 7.834 -1.158 1.00 0.00 O ATOM 0 H GLY A 26 4.370 5.517 1.890 1.00 0.00 H new ATOM 0 HA2 GLY A 26 3.157 7.454 1.420 1.00 0.00 H new ATOM 0 HA3 GLY A 26 4.638 8.362 1.189 1.00 0.00 H new ATOM 332 N LEU A 27 4.880 6.329 -1.073 1.00 0.00 N ATOM 333 CA LEU A 27 4.856 6.086 -2.510 1.00 0.00 C ATOM 334 C LEU A 27 3.908 4.941 -2.869 1.00 0.00 C ATOM 335 O LEU A 27 4.126 3.792 -2.477 1.00 0.00 O ATOM 336 CB LEU A 27 6.264 5.775 -3.018 1.00 0.00 C ATOM 337 CG LEU A 27 6.404 5.740 -4.540 1.00 0.00 C ATOM 338 CD1 LEU A 27 6.202 7.128 -5.128 1.00 0.00 C ATOM 339 CD2 LEU A 27 7.762 5.180 -4.938 1.00 0.00 C ATOM 0 H LEU A 27 5.574 5.784 -0.562 1.00 0.00 H new ATOM 0 HA LEU A 27 4.490 6.992 -2.993 1.00 0.00 H new ATOM 0 HB2 LEU A 27 6.951 6.522 -2.621 1.00 0.00 H new ATOM 0 HB3 LEU A 27 6.575 4.811 -2.616 1.00 0.00 H new ATOM 0 HG LEU A 27 5.632 5.084 -4.942 1.00 0.00 H new ATOM 0 HD11 LEU A 27 6.306 7.082 -6.212 1.00 0.00 H new ATOM 0 HD12 LEU A 27 5.206 7.490 -4.873 1.00 0.00 H new ATOM 0 HD13 LEU A 27 6.950 7.808 -4.720 1.00 0.00 H new ATOM 0 HD21 LEU A 27 7.844 5.162 -6.025 1.00 0.00 H new ATOM 0 HD22 LEU A 27 8.550 5.809 -4.525 1.00 0.00 H new ATOM 0 HD23 LEU A 27 7.866 4.167 -4.550 1.00 0.00 H new ATOM 351 N PRO A 28 2.844 5.238 -3.633 1.00 0.00 N ATOM 352 CA PRO A 28 1.863 4.238 -4.061 1.00 0.00 C ATOM 353 C PRO A 28 2.379 3.371 -5.201 1.00 0.00 C ATOM 354 O PRO A 28 1.801 3.325 -6.283 1.00 0.00 O ATOM 355 CB PRO A 28 0.681 5.079 -4.525 1.00 0.00 C ATOM 356 CG PRO A 28 1.285 6.362 -4.985 1.00 0.00 C ATOM 357 CD PRO A 28 2.518 6.582 -4.148 1.00 0.00 C ATOM 0 HA PRO A 28 1.619 3.539 -3.261 1.00 0.00 H new ATOM 0 HB2 PRO A 28 0.137 4.586 -5.331 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -0.029 5.244 -3.715 1.00 0.00 H new ATOM 0 HG2 PRO A 28 1.539 6.313 -6.044 1.00 0.00 H new ATOM 0 HG3 PRO A 28 0.582 7.186 -4.864 1.00 0.00 H new ATOM 0 HD2 PRO A 28 3.336 6.991 -4.741 1.00 0.00 H new ATOM 0 HD3 PRO A 28 2.330 7.285 -3.337 1.00 0.00 H new ATOM 365 N VAL A 29 3.482 2.702 -4.946 1.00 0.00 N ATOM 366 CA VAL A 29 4.112 1.846 -5.941 1.00 0.00 C ATOM 367 C VAL A 29 3.823 0.373 -5.661 1.00 0.00 C ATOM 368 O VAL A 29 3.995 -0.478 -6.530 1.00 0.00 O ATOM 369 CB VAL A 29 5.640 2.091 -5.990 1.00 0.00 C ATOM 370 CG1 VAL A 29 6.311 1.634 -4.701 1.00 0.00 C ATOM 371 CG2 VAL A 29 6.269 1.414 -7.202 1.00 0.00 C ATOM 0 H VAL A 29 3.969 2.732 -4.050 1.00 0.00 H new ATOM 0 HA VAL A 29 3.688 2.100 -6.912 1.00 0.00 H new ATOM 0 HB VAL A 29 5.799 3.165 -6.088 1.00 0.00 H new ATOM 0 HG11 VAL A 29 7.383 1.818 -4.764 1.00 0.00 H new ATOM 0 HG12 VAL A 29 5.896 2.188 -3.859 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.134 0.568 -4.557 1.00 0.00 H new ATOM 0 HG21 VAL A 29 7.342 1.604 -7.209 1.00 0.00 H new ATOM 0 HG22 VAL A 29 6.091 0.340 -7.152 1.00 0.00 H new ATOM 0 HG23 VAL A 29 5.824 1.813 -8.113 1.00 0.00 H new TER 381 VAL A 29