USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, 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 H1 : A 1 CYS N : A 29 VAL C :(NH2R) 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+ 171:sc= 1.02 (180deg=0) USER MOD Set 1.2: A 20 ASN : amide:sc= 0.88 K(o=1.9,f=-3.7!) USER MOD Set 2.1: A 16 THR OG1 : rot 180:sc= 0.0614 USER MOD Set 2.2: A 18 SER OG : rot 60:sc= 0.917 USER MOD Set 2.3: A 23 THR OG1 : rot -108:sc= 1.19 USER MOD Set 3.1: A 11 ASN : amide:sc= -0.279 K(o=-0.28,f=-5.3!) USER MOD Set 3.2: A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 CYS N :NH3+ 155:sc= 0 (180deg=-0.629) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.0257 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ -170:sc= 2.37 (180deg=2.16) USER MOD Single : A 25 ASN :FLIP amide:sc= 0.57 F(o=0,f=0.57) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.327 -0.285 -4.266 1.00 0.00 N ATOM 2 CA CYS A 1 2.834 -1.625 -3.988 1.00 0.00 C ATOM 3 C CYS A 1 1.627 -1.954 -4.859 1.00 0.00 C ATOM 4 O CYS A 1 1.471 -3.084 -5.308 1.00 0.00 O ATOM 5 CB CYS A 1 2.503 -1.798 -2.507 1.00 0.00 C ATOM 6 SG CYS A 1 3.890 -2.428 -1.504 1.00 0.00 S ATOM 0 H3 CYS A 1 3.831 0.079 -3.432 1.00 0.00 H new ATOM 0 HA CYS A 1 3.629 -2.328 -4.234 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.183 -0.838 -2.103 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.659 -2.482 -2.411 1.00 0.00 H new ATOM 11 N GLY A 2 0.788 -0.953 -5.108 1.00 0.00 N ATOM 12 CA GLY A 2 -0.388 -1.138 -5.946 1.00 0.00 C ATOM 13 C GLY A 2 -1.497 -1.944 -5.281 1.00 0.00 C ATOM 14 O GLY A 2 -2.682 -1.661 -5.483 1.00 0.00 O ATOM 0 H GLY A 2 0.902 -0.008 -4.741 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -0.780 -0.160 -6.226 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -0.091 -1.638 -6.868 1.00 0.00 H new ATOM 18 N GLU A 3 -1.102 -2.950 -4.511 1.00 0.00 N ATOM 19 CA GLU A 3 -2.034 -3.837 -3.816 1.00 0.00 C ATOM 20 C GLU A 3 -2.980 -3.079 -2.893 1.00 0.00 C ATOM 21 O GLU A 3 -2.753 -1.912 -2.560 1.00 0.00 O ATOM 22 CB GLU A 3 -1.270 -4.877 -3.009 1.00 0.00 C ATOM 23 CG GLU A 3 -0.400 -5.798 -3.850 1.00 0.00 C ATOM 24 CD GLU A 3 -1.206 -6.686 -4.780 1.00 0.00 C ATOM 25 OE1 GLU A 3 -2.450 -6.556 -4.807 1.00 0.00 O ATOM 26 OE2 GLU A 3 -0.591 -7.516 -5.482 1.00 0.00 O ATOM 0 H GLU A 3 -0.121 -3.177 -4.348 1.00 0.00 H new ATOM 0 HA GLU A 3 -2.636 -4.325 -4.583 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -0.641 -4.366 -2.280 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -1.983 -5.481 -2.447 1.00 0.00 H new ATOM 0 HG2 GLU A 3 0.292 -5.197 -4.439 1.00 0.00 H new ATOM 0 HG3 GLU A 3 0.202 -6.423 -3.190 1.00 0.00 H new ATOM 33 N THR A 4 -4.043 -3.756 -2.495 1.00 0.00 N ATOM 34 CA THR A 4 -5.042 -3.195 -1.627 1.00 0.00 C ATOM 35 C THR A 4 -4.925 -3.740 -0.205 1.00 0.00 C ATOM 36 O THR A 4 -4.456 -4.857 0.008 1.00 0.00 O ATOM 37 CB THR A 4 -6.439 -3.521 -2.155 1.00 0.00 C ATOM 38 OG1 THR A 4 -6.446 -4.825 -2.748 1.00 0.00 O ATOM 39 CG2 THR A 4 -6.909 -2.493 -3.168 1.00 0.00 C ATOM 0 H THR A 4 -4.231 -4.719 -2.773 1.00 0.00 H new ATOM 0 HA THR A 4 -4.882 -2.117 -1.607 1.00 0.00 H new ATOM 0 HB THR A 4 -7.127 -3.498 -1.310 1.00 0.00 H new ATOM 0 HG1 THR A 4 -7.345 -5.027 -3.082 1.00 0.00 H new ATOM 0 HG21 THR A 4 -7.906 -2.759 -3.520 1.00 0.00 H new ATOM 0 HG22 THR A 4 -6.940 -1.509 -2.700 1.00 0.00 H new ATOM 0 HG23 THR A 4 -6.219 -2.472 -4.012 1.00 0.00 H new ATOM 47 N CYS A 5 -5.387 -2.956 0.754 1.00 0.00 N ATOM 48 CA CYS A 5 -5.369 -3.362 2.150 1.00 0.00 C ATOM 49 C CYS A 5 -6.713 -3.946 2.558 1.00 0.00 C ATOM 50 O CYS A 5 -7.767 -3.416 2.203 1.00 0.00 O ATOM 51 CB CYS A 5 -4.985 -2.190 3.055 1.00 0.00 C ATOM 52 SG CYS A 5 -5.465 -0.548 2.437 1.00 0.00 S ATOM 0 H CYS A 5 -5.781 -2.030 0.591 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.613 -4.138 2.268 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.443 -2.341 4.033 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.905 -2.204 3.203 1.00 0.00 H new ATOM 57 N VAL A 6 -6.663 -5.043 3.305 1.00 0.00 N ATOM 58 CA VAL A 6 -7.861 -5.725 3.781 1.00 0.00 C ATOM 59 C VAL A 6 -8.425 -4.978 4.984 1.00 0.00 C ATOM 60 O VAL A 6 -8.580 -5.525 6.076 1.00 0.00 O ATOM 61 CB VAL A 6 -7.568 -7.195 4.161 1.00 0.00 C ATOM 62 CG1 VAL A 6 -8.862 -7.986 4.322 1.00 0.00 C ATOM 63 CG2 VAL A 6 -6.666 -7.849 3.125 1.00 0.00 C ATOM 0 H VAL A 6 -5.791 -5.485 3.598 1.00 0.00 H new ATOM 0 HA VAL A 6 -8.592 -5.733 2.973 1.00 0.00 H new ATOM 0 HB VAL A 6 -7.049 -7.197 5.119 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -8.628 -9.016 4.589 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -9.468 -7.536 5.108 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -9.416 -7.972 3.384 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -6.472 -8.883 3.412 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -7.155 -7.828 2.151 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -5.723 -7.305 3.069 1.00 0.00 H new ATOM 73 N GLY A 7 -8.678 -3.706 4.770 1.00 0.00 N ATOM 74 CA GLY A 7 -9.182 -2.848 5.820 1.00 0.00 C ATOM 75 C GLY A 7 -8.093 -1.941 6.337 1.00 0.00 C ATOM 76 O GLY A 7 -8.309 -0.752 6.555 1.00 0.00 O ATOM 0 H GLY A 7 -8.542 -3.240 3.873 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -10.011 -2.250 5.441 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.574 -3.455 6.636 1.00 0.00 H new ATOM 80 N GLY A 8 -6.914 -2.514 6.518 1.00 0.00 N ATOM 81 CA GLY A 8 -5.783 -1.751 6.998 1.00 0.00 C ATOM 82 C GLY A 8 -4.533 -2.594 7.099 1.00 0.00 C ATOM 83 O GLY A 8 -3.705 -2.385 7.981 1.00 0.00 O ATOM 0 H GLY A 8 -6.720 -3.499 6.340 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.601 -0.912 6.327 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.018 -1.332 7.976 1.00 0.00 H new ATOM 87 N THR A 9 -4.385 -3.544 6.185 1.00 0.00 N ATOM 88 CA THR A 9 -3.221 -4.409 6.174 1.00 0.00 C ATOM 89 C THR A 9 -2.713 -4.581 4.761 1.00 0.00 C ATOM 90 O THR A 9 -3.500 -4.712 3.829 1.00 0.00 O ATOM 91 CB THR A 9 -3.524 -5.792 6.765 1.00 0.00 C ATOM 92 OG1 THR A 9 -4.779 -6.272 6.263 1.00 0.00 O ATOM 93 CG2 THR A 9 -3.556 -5.752 8.284 1.00 0.00 C ATOM 0 H THR A 9 -5.059 -3.732 5.443 1.00 0.00 H new ATOM 0 HA THR A 9 -2.462 -3.931 6.793 1.00 0.00 H new ATOM 0 HB THR A 9 -2.726 -6.470 6.463 1.00 0.00 H new ATOM 0 HG1 THR A 9 -4.966 -7.156 6.642 1.00 0.00 H new ATOM 0 HG21 THR A 9 -3.773 -6.748 8.670 1.00 0.00 H new ATOM 0 HG22 THR A 9 -2.588 -5.420 8.660 1.00 0.00 H new ATOM 0 HG23 THR A 9 -4.330 -5.059 8.613 1.00 0.00 H new ATOM 101 N CYS A 10 -1.411 -4.583 4.601 1.00 0.00 N ATOM 102 CA CYS A 10 -0.819 -4.736 3.296 1.00 0.00 C ATOM 103 C CYS A 10 0.201 -5.866 3.301 1.00 0.00 C ATOM 104 O CYS A 10 1.003 -5.990 4.227 1.00 0.00 O ATOM 105 CB CYS A 10 -0.221 -3.404 2.840 1.00 0.00 C ATOM 106 SG CYS A 10 -1.482 -2.183 2.371 1.00 0.00 S ATOM 0 H CYS A 10 -0.740 -4.480 5.362 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.587 -5.013 2.574 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.393 -2.994 3.642 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.440 -3.580 1.991 1.00 0.00 H new ATOM 111 N ASN A 11 0.114 -6.709 2.278 1.00 0.00 N ATOM 112 CA ASN A 11 0.975 -7.883 2.137 1.00 0.00 C ATOM 113 C ASN A 11 2.453 -7.533 2.052 1.00 0.00 C ATOM 114 O ASN A 11 3.282 -8.174 2.693 1.00 0.00 O ATOM 115 CB ASN A 11 0.555 -8.702 0.905 1.00 0.00 C ATOM 116 CG ASN A 11 0.530 -7.882 -0.376 1.00 0.00 C ATOM 117 OD1 ASN A 11 -0.106 -6.831 -0.441 1.00 0.00 O ATOM 118 ND2 ASN A 11 1.213 -8.359 -1.405 1.00 0.00 N ATOM 0 H ASN A 11 -0.558 -6.599 1.519 1.00 0.00 H new ATOM 0 HA ASN A 11 0.844 -8.478 3.041 1.00 0.00 H new ATOM 0 HB2 ASN A 11 1.243 -9.539 0.781 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -0.434 -9.126 1.078 1.00 0.00 H new ATOM 0 HD21 ASN A 11 1.224 -7.851 -2.290 1.00 0.00 H new ATOM 0 HD22 ASN A 11 1.729 -9.234 -1.313 1.00 0.00 H new ATOM 125 N THR A 12 2.785 -6.539 1.252 1.00 0.00 N ATOM 126 CA THR A 12 4.171 -6.139 1.086 1.00 0.00 C ATOM 127 C THR A 12 4.660 -5.311 2.275 1.00 0.00 C ATOM 128 O THR A 12 4.212 -4.174 2.488 1.00 0.00 O ATOM 129 CB THR A 12 4.360 -5.344 -0.210 1.00 0.00 C ATOM 130 OG1 THR A 12 3.689 -6.009 -1.288 1.00 0.00 O ATOM 131 CG2 THR A 12 5.838 -5.187 -0.544 1.00 0.00 C ATOM 0 H THR A 12 2.117 -5.994 0.707 1.00 0.00 H new ATOM 0 HA THR A 12 4.765 -7.051 1.033 1.00 0.00 H new ATOM 0 HB THR A 12 3.933 -4.351 -0.068 1.00 0.00 H new ATOM 0 HG1 THR A 12 3.811 -5.497 -2.115 1.00 0.00 H new ATOM 0 HG21 THR A 12 5.944 -4.619 -1.468 1.00 0.00 H new ATOM 0 HG22 THR A 12 6.340 -4.658 0.266 1.00 0.00 H new ATOM 0 HG23 THR A 12 6.289 -6.171 -0.669 1.00 0.00 H new ATOM 139 N PRO A 13 5.597 -5.870 3.065 1.00 0.00 N ATOM 140 CA PRO A 13 6.149 -5.188 4.230 1.00 0.00 C ATOM 141 C PRO A 13 6.772 -3.860 3.849 1.00 0.00 C ATOM 142 O PRO A 13 7.598 -3.781 2.934 1.00 0.00 O ATOM 143 CB PRO A 13 7.212 -6.150 4.769 1.00 0.00 C ATOM 144 CG PRO A 13 7.463 -7.125 3.667 1.00 0.00 C ATOM 145 CD PRO A 13 6.188 -7.205 2.879 1.00 0.00 C ATOM 0 HA PRO A 13 5.381 -4.956 4.968 1.00 0.00 H new ATOM 0 HB2 PRO A 13 8.124 -5.617 5.037 1.00 0.00 H new ATOM 0 HB3 PRO A 13 6.863 -6.656 5.669 1.00 0.00 H new ATOM 0 HG2 PRO A 13 8.290 -6.796 3.037 1.00 0.00 H new ATOM 0 HG3 PRO A 13 7.736 -8.102 4.066 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.377 -7.419 1.827 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.532 -7.992 3.252 1.00 0.00 H new ATOM 153 N GLY A 14 6.354 -2.821 4.540 1.00 0.00 N ATOM 154 CA GLY A 14 6.852 -1.502 4.254 1.00 0.00 C ATOM 155 C GLY A 14 5.775 -0.621 3.665 1.00 0.00 C ATOM 156 O GLY A 14 5.842 0.603 3.770 1.00 0.00 O ATOM 0 H GLY A 14 5.674 -2.868 5.299 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.234 -1.050 5.169 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.689 -1.570 3.559 1.00 0.00 H new ATOM 160 N CYS A 15 4.772 -1.235 3.041 1.00 0.00 N ATOM 161 CA CYS A 15 3.691 -0.460 2.454 1.00 0.00 C ATOM 162 C CYS A 15 2.538 -0.286 3.428 1.00 0.00 C ATOM 163 O CYS A 15 1.902 -1.253 3.847 1.00 0.00 O ATOM 164 CB CYS A 15 3.188 -1.081 1.146 1.00 0.00 C ATOM 165 SG CYS A 15 4.367 -0.915 -0.240 1.00 0.00 S ATOM 0 H CYS A 15 4.688 -2.246 2.932 1.00 0.00 H new ATOM 0 HA CYS A 15 4.101 0.524 2.225 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.980 -2.138 1.311 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.245 -0.610 0.869 1.00 0.00 H new ATOM 170 N THR A 16 2.265 0.962 3.756 1.00 0.00 N ATOM 171 CA THR A 16 1.181 1.313 4.642 1.00 0.00 C ATOM 172 C THR A 16 -0.115 1.394 3.849 1.00 0.00 C ATOM 173 O THR A 16 -0.110 1.827 2.695 1.00 0.00 O ATOM 174 CB THR A 16 1.458 2.661 5.333 1.00 0.00 C ATOM 175 OG1 THR A 16 2.064 3.570 4.401 1.00 0.00 O ATOM 176 CG2 THR A 16 2.371 2.477 6.536 1.00 0.00 C ATOM 0 H THR A 16 2.794 1.763 3.411 1.00 0.00 H new ATOM 0 HA THR A 16 1.092 0.545 5.411 1.00 0.00 H new ATOM 0 HB THR A 16 0.509 3.070 5.679 1.00 0.00 H new ATOM 0 HG1 THR A 16 2.237 4.427 4.845 1.00 0.00 H new ATOM 0 HG21 THR A 16 2.552 3.443 7.007 1.00 0.00 H new ATOM 0 HG22 THR A 16 1.897 1.807 7.253 1.00 0.00 H new ATOM 0 HG23 THR A 16 3.319 2.049 6.211 1.00 0.00 H new ATOM 184 N CYS A 17 -1.209 0.967 4.454 1.00 0.00 N ATOM 185 CA CYS A 17 -2.497 0.992 3.780 1.00 0.00 C ATOM 186 C CYS A 17 -2.911 2.430 3.450 1.00 0.00 C ATOM 187 O CYS A 17 -2.831 3.318 4.299 1.00 0.00 O ATOM 188 CB CYS A 17 -3.571 0.339 4.657 1.00 0.00 C ATOM 189 SG CYS A 17 -5.286 0.615 4.090 1.00 0.00 S ATOM 0 H CYS A 17 -1.233 0.600 5.406 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.401 0.431 2.850 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.384 -0.734 4.699 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.472 0.720 5.674 1.00 0.00 H new ATOM 194 N SER A 18 -3.361 2.647 2.226 1.00 0.00 N ATOM 195 CA SER A 18 -3.808 3.957 1.789 1.00 0.00 C ATOM 196 C SER A 18 -5.070 3.784 0.950 1.00 0.00 C ATOM 197 O SER A 18 -5.566 2.665 0.835 1.00 0.00 O ATOM 198 CB SER A 18 -2.707 4.667 0.996 1.00 0.00 C ATOM 199 OG SER A 18 -1.512 4.750 1.758 1.00 0.00 O ATOM 0 H SER A 18 -3.426 1.923 1.510 1.00 0.00 H new ATOM 0 HA SER A 18 -4.033 4.580 2.654 1.00 0.00 H new ATOM 0 HB2 SER A 18 -2.515 4.128 0.068 1.00 0.00 H new ATOM 0 HB3 SER A 18 -3.039 5.668 0.721 1.00 0.00 H new ATOM 0 HG SER A 18 -1.207 3.847 1.987 1.00 0.00 H new ATOM 205 N LYS A 19 -5.589 4.880 0.388 1.00 0.00 N ATOM 206 CA LYS A 19 -6.816 4.855 -0.424 1.00 0.00 C ATOM 207 C LYS A 19 -6.802 3.743 -1.484 1.00 0.00 C ATOM 208 O LYS A 19 -6.370 3.948 -2.617 1.00 0.00 O ATOM 209 CB LYS A 19 -7.037 6.227 -1.081 1.00 0.00 C ATOM 210 CG LYS A 19 -8.253 6.289 -1.998 1.00 0.00 C ATOM 211 CD LYS A 19 -9.507 5.775 -1.307 1.00 0.00 C ATOM 212 CE LYS A 19 -10.670 5.673 -2.280 1.00 0.00 C ATOM 213 NZ LYS A 19 -11.778 4.850 -1.725 1.00 0.00 N ATOM 0 H LYS A 19 -5.175 5.807 0.481 1.00 0.00 H new ATOM 0 HA LYS A 19 -7.646 4.635 0.247 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -7.146 6.979 -0.299 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -6.149 6.490 -1.655 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -8.412 7.317 -2.322 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -8.063 5.698 -2.894 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -9.309 4.796 -0.870 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -9.773 6.443 -0.487 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -11.039 6.672 -2.513 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -10.324 5.235 -3.216 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -12.610 4.926 -2.344 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -11.478 3.856 -1.669 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -12.022 5.192 -0.774 1.00 0.00 H new ATOM 227 N ASN A 20 -7.281 2.562 -1.075 1.00 0.00 N ATOM 228 CA ASN A 20 -7.347 1.373 -1.924 1.00 0.00 C ATOM 229 C ASN A 20 -5.986 1.035 -2.534 1.00 0.00 C ATOM 230 O ASN A 20 -5.914 0.387 -3.583 1.00 0.00 O ATOM 231 CB ASN A 20 -8.390 1.546 -3.041 1.00 0.00 C ATOM 232 CG ASN A 20 -9.821 1.552 -2.527 1.00 0.00 C ATOM 233 OD1 ASN A 20 -10.256 2.487 -1.848 1.00 0.00 O ATOM 234 ND2 ASN A 20 -10.566 0.505 -2.847 1.00 0.00 N ATOM 0 H ASN A 20 -7.638 2.406 -0.132 1.00 0.00 H new ATOM 0 HA ASN A 20 -7.649 0.544 -1.283 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -8.196 2.480 -3.569 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -8.274 0.740 -3.766 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -11.534 0.452 -2.531 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -10.172 -0.249 -3.410 1.00 0.00 H new ATOM 241 N LYS A 21 -4.916 1.495 -1.894 1.00 0.00 N ATOM 242 CA LYS A 21 -3.565 1.268 -2.382 1.00 0.00 C ATOM 243 C LYS A 21 -2.553 1.225 -1.248 1.00 0.00 C ATOM 244 O LYS A 21 -2.603 2.041 -0.338 1.00 0.00 O ATOM 245 CB LYS A 21 -3.178 2.399 -3.332 1.00 0.00 C ATOM 246 CG LYS A 21 -3.965 2.392 -4.617 1.00 0.00 C ATOM 247 CD LYS A 21 -3.247 1.600 -5.687 1.00 0.00 C ATOM 248 CE LYS A 21 -4.219 0.965 -6.667 1.00 0.00 C ATOM 249 NZ LYS A 21 -4.930 -0.192 -6.058 1.00 0.00 N ATOM 0 H LYS A 21 -4.962 2.032 -1.028 1.00 0.00 H new ATOM 0 HA LYS A 21 -3.554 0.304 -2.891 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -3.326 3.354 -2.828 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -2.116 2.322 -3.564 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -4.951 1.962 -4.441 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -4.119 3.415 -4.959 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -2.563 2.255 -6.226 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -2.642 0.823 -5.220 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -4.946 1.709 -6.994 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -3.679 0.635 -7.555 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -5.455 -0.704 -6.795 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -4.238 -0.832 -5.618 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -5.594 0.150 -5.335 1.00 0.00 H new ATOM 263 N CYS A 22 -1.620 0.298 -1.325 1.00 0.00 N ATOM 264 CA CYS A 22 -0.574 0.199 -0.324 1.00 0.00 C ATOM 265 C CYS A 22 0.600 1.064 -0.759 1.00 0.00 C ATOM 266 O CYS A 22 1.147 0.879 -1.851 1.00 0.00 O ATOM 267 CB CYS A 22 -0.140 -1.248 -0.137 1.00 0.00 C ATOM 268 SG CYS A 22 -1.504 -2.340 0.355 1.00 0.00 S ATOM 0 H CYS A 22 -1.563 -0.398 -2.069 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.952 0.552 0.635 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.294 -1.614 -1.067 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.644 -1.292 0.619 1.00 0.00 H new ATOM 273 N THR A 23 0.969 2.024 0.068 1.00 0.00 N ATOM 274 CA THR A 23 2.057 2.923 -0.263 1.00 0.00 C ATOM 275 C THR A 23 3.276 2.658 0.606 1.00 0.00 C ATOM 276 O THR A 23 3.165 2.467 1.810 1.00 0.00 O ATOM 277 CB THR A 23 1.629 4.393 -0.095 1.00 0.00 C ATOM 278 OG1 THR A 23 1.154 4.616 1.240 1.00 0.00 O ATOM 279 CG2 THR A 23 0.539 4.762 -1.092 1.00 0.00 C ATOM 0 H THR A 23 0.532 2.201 0.972 1.00 0.00 H new ATOM 0 HA THR A 23 2.317 2.740 -1.306 1.00 0.00 H new ATOM 0 HB THR A 23 2.499 5.022 -0.284 1.00 0.00 H new ATOM 0 HG1 THR A 23 0.181 4.731 1.226 1.00 0.00 H new ATOM 0 HG21 THR A 23 0.255 5.805 -0.952 1.00 0.00 H new ATOM 0 HG22 THR A 23 0.911 4.621 -2.107 1.00 0.00 H new ATOM 0 HG23 THR A 23 -0.331 4.125 -0.932 1.00 0.00 H new ATOM 287 N ARG A 24 4.442 2.670 -0.004 1.00 0.00 N ATOM 288 CA ARG A 24 5.675 2.453 0.715 1.00 0.00 C ATOM 289 C ARG A 24 6.172 3.794 1.214 1.00 0.00 C ATOM 290 O ARG A 24 6.842 4.525 0.485 1.00 0.00 O ATOM 291 CB ARG A 24 6.713 1.793 -0.194 1.00 0.00 C ATOM 292 CG ARG A 24 7.840 1.117 0.561 1.00 0.00 C ATOM 293 CD ARG A 24 8.763 0.358 -0.382 1.00 0.00 C ATOM 294 NE ARG A 24 9.637 -0.570 0.338 1.00 0.00 N ATOM 295 CZ ARG A 24 9.206 -1.673 0.959 1.00 0.00 C ATOM 296 NH1 ARG A 24 7.931 -2.037 0.876 1.00 0.00 N ATOM 297 NH2 ARG A 24 10.058 -2.431 1.642 1.00 0.00 N ATOM 0 H ARG A 24 4.560 2.829 -1.005 1.00 0.00 H new ATOM 0 HA ARG A 24 5.506 1.785 1.559 1.00 0.00 H new ATOM 0 HB2 ARG A 24 6.215 1.055 -0.824 1.00 0.00 H new ATOM 0 HB3 ARG A 24 7.134 2.548 -0.859 1.00 0.00 H new ATOM 0 HG2 ARG A 24 8.413 1.865 1.109 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.425 0.430 1.298 1.00 0.00 H new ATOM 0 HD2 ARG A 24 8.166 -0.195 -1.107 1.00 0.00 H new ATOM 0 HD3 ARG A 24 9.371 1.067 -0.944 1.00 0.00 H new ATOM 0 HE ARG A 24 10.635 -0.363 0.368 1.00 0.00 H new ATOM 0 HH11 ARG A 24 7.274 -1.474 0.336 1.00 0.00 H new ATOM 0 HH12 ARG A 24 7.609 -2.880 1.352 1.00 0.00 H new ATOM 0 HH21 ARG A 24 11.043 -2.172 1.693 1.00 0.00 H new ATOM 0 HH22 ARG A 24 9.727 -3.272 2.115 1.00 0.00 H new ATOM 311 N ASN A 25 5.787 4.125 2.443 1.00 0.00 N ATOM 312 CA ASN A 25 6.141 5.402 3.054 1.00 0.00 C ATOM 313 C ASN A 25 5.632 6.541 2.172 1.00 0.00 C ATOM 314 O ASN A 25 6.331 7.515 1.911 1.00 0.00 O ATOM 315 CB ASN A 25 7.657 5.509 3.268 1.00 0.00 C ATOM 316 CG ASN A 25 8.026 6.437 4.413 1.00 0.00 C ATOM 317 OD1 ASN A 25 8.717 5.898 5.408 1.00 0.00 O flip ATOM 318 ND2 ASN A 25 7.700 7.621 4.413 1.00 0.00 N flip ATOM 0 H ASN A 25 5.224 3.520 3.040 1.00 0.00 H new ATOM 0 HA ASN A 25 5.669 5.471 4.034 1.00 0.00 H new ATOM 0 HB2 ASN A 25 8.062 4.517 3.466 1.00 0.00 H new ATOM 0 HB3 ASN A 25 8.124 5.867 2.351 1.00 0.00 H new ATOM 0 HD21 ASN A 25 7.168 8.004 3.631 1.00 0.00 H new ATOM 0 HD22 ASN A 25 7.961 8.222 5.195 1.00 0.00 H new ATOM 325 N GLY A 26 4.397 6.392 1.703 1.00 0.00 N ATOM 326 CA GLY A 26 3.803 7.401 0.853 1.00 0.00 C ATOM 327 C GLY A 26 3.930 7.098 -0.632 1.00 0.00 C ATOM 328 O GLY A 26 3.165 7.628 -1.435 1.00 0.00 O ATOM 0 H GLY A 26 3.799 5.589 1.898 1.00 0.00 H new ATOM 0 HA2 GLY A 26 2.747 7.502 1.106 1.00 0.00 H new ATOM 0 HA3 GLY A 26 4.273 8.362 1.061 1.00 0.00 H new ATOM 332 N LEU A 27 4.895 6.260 -1.010 1.00 0.00 N ATOM 333 CA LEU A 27 5.097 5.927 -2.420 1.00 0.00 C ATOM 334 C LEU A 27 4.147 4.811 -2.866 1.00 0.00 C ATOM 335 O LEU A 27 4.283 3.665 -2.444 1.00 0.00 O ATOM 336 CB LEU A 27 6.551 5.516 -2.649 1.00 0.00 C ATOM 337 CG LEU A 27 7.001 5.512 -4.109 1.00 0.00 C ATOM 338 CD1 LEU A 27 6.914 6.912 -4.700 1.00 0.00 C ATOM 339 CD2 LEU A 27 8.416 4.968 -4.228 1.00 0.00 C ATOM 0 H LEU A 27 5.543 5.804 -0.368 1.00 0.00 H new ATOM 0 HA LEU A 27 4.875 6.810 -3.020 1.00 0.00 H new ATOM 0 HB2 LEU A 27 7.196 6.192 -2.088 1.00 0.00 H new ATOM 0 HB3 LEU A 27 6.700 4.518 -2.236 1.00 0.00 H new ATOM 0 HG LEU A 27 6.333 4.861 -4.673 1.00 0.00 H new ATOM 0 HD11 LEU A 27 7.239 6.889 -5.740 1.00 0.00 H new ATOM 0 HD12 LEU A 27 5.884 7.265 -4.649 1.00 0.00 H new ATOM 0 HD13 LEU A 27 7.557 7.586 -4.134 1.00 0.00 H new ATOM 0 HD21 LEU A 27 8.721 4.972 -5.275 1.00 0.00 H new ATOM 0 HD22 LEU A 27 9.096 5.593 -3.650 1.00 0.00 H new ATOM 0 HD23 LEU A 27 8.447 3.948 -3.845 1.00 0.00 H new ATOM 351 N PRO A 28 3.168 5.130 -3.726 1.00 0.00 N ATOM 352 CA PRO A 28 2.182 4.159 -4.225 1.00 0.00 C ATOM 353 C PRO A 28 2.766 3.182 -5.240 1.00 0.00 C ATOM 354 O PRO A 28 2.364 3.163 -6.401 1.00 0.00 O ATOM 355 CB PRO A 28 1.107 5.028 -4.892 1.00 0.00 C ATOM 356 CG PRO A 28 1.450 6.442 -4.547 1.00 0.00 C ATOM 357 CD PRO A 28 2.926 6.464 -4.283 1.00 0.00 C ATOM 0 HA PRO A 28 1.806 3.535 -3.414 1.00 0.00 H new ATOM 0 HB2 PRO A 28 1.100 4.880 -5.972 1.00 0.00 H new ATOM 0 HB3 PRO A 28 0.113 4.767 -4.528 1.00 0.00 H new ATOM 0 HG2 PRO A 28 1.191 7.115 -5.364 1.00 0.00 H new ATOM 0 HG3 PRO A 28 0.893 6.775 -3.671 1.00 0.00 H new ATOM 0 HD2 PRO A 28 3.499 6.633 -5.195 1.00 0.00 H new ATOM 0 HD3 PRO A 28 3.201 7.252 -3.583 1.00 0.00 H new ATOM 365 N VAL A 29 3.719 2.383 -4.800 1.00 0.00 N ATOM 366 CA VAL A 29 4.365 1.419 -5.677 1.00 0.00 C ATOM 367 C VAL A 29 3.876 -0.005 -5.445 1.00 0.00 C ATOM 368 O VAL A 29 3.992 -0.846 -6.331 1.00 0.00 O ATOM 369 CB VAL A 29 5.900 1.458 -5.541 1.00 0.00 C ATOM 370 CG1 VAL A 29 6.459 2.709 -6.196 1.00 0.00 C ATOM 371 CG2 VAL A 29 6.317 1.384 -4.077 1.00 0.00 C ATOM 0 H VAL A 29 4.065 2.381 -3.840 1.00 0.00 H new ATOM 0 HA VAL A 29 4.088 1.715 -6.689 1.00 0.00 H new ATOM 0 HB VAL A 29 6.311 0.588 -6.053 1.00 0.00 H new ATOM 0 HG11 VAL A 29 7.544 2.721 -6.091 1.00 0.00 H new ATOM 0 HG12 VAL A 29 6.197 2.714 -7.254 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.038 3.591 -5.714 1.00 0.00 H new ATOM 0 HG21 VAL A 29 7.404 1.413 -4.006 1.00 0.00 H new ATOM 0 HG22 VAL A 29 5.895 2.231 -3.535 1.00 0.00 H new ATOM 0 HG23 VAL A 29 5.950 0.455 -3.641 1.00 0.00 H new TER 381 VAL A 29