USER MOD reduce.3.24.130724 H: found=0, std=0, add=172, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 168 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 Set 1.1: A 5 CYS SG : rot 146:sc= -0.0885 USER MOD Set 1.2: A 10 CYS SG : rot -9:sc= -0.699 USER MOD Set 1.3: A 19 HIS :FLIP no HD1:sc= -7.67! C(o=-23!,f=-19!) USER MOD Set 1.4: A 22 HIS : no HD1:sc= -5.65! C(o=-19!,f=-26!) USER MOD Set 1.5: A 23 CYS SG : rot -178:sc= -5.21! USER MOD Single : A 1 ALA N :NH3+ -105:sc= 0.101 (180deg=0) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 139:sc= -0.237 (180deg=-0.767) USER MOD Single : A 15 ASN : amide:sc= -0.215 K(o=-0.22,f=-2.4!) USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -161:sc=-0.00238 (180deg=-0.203) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -2.245 4.726 3.798 1.00 0.00 N ATOM 2 CA ALA A 1 -1.868 3.344 4.193 1.00 0.00 C ATOM 3 C ALA A 1 -2.617 2.312 3.358 1.00 0.00 C ATOM 4 O ALA A 1 -3.484 2.659 2.557 1.00 0.00 O ATOM 5 CB ALA A 1 -2.143 3.125 5.673 1.00 0.00 C ATOM 0 H1 ALA A 1 -1.475 5.151 3.243 1.00 0.00 H new ATOM 0 H2 ALA A 1 -3.112 4.699 3.224 1.00 0.00 H new ATOM 0 H3 ALA A 1 -2.412 5.297 4.651 1.00 0.00 H new ATOM 0 HA ALA A 1 -0.801 3.218 4.009 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -1.862 2.109 5.949 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -1.560 3.834 6.260 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -3.204 3.275 5.872 1.00 0.00 H new ATOM 13 N VAL A 2 -2.275 1.042 3.550 1.00 0.00 N ATOM 14 CA VAL A 2 -2.916 -0.041 2.814 1.00 0.00 C ATOM 15 C VAL A 2 -4.423 -0.055 3.057 1.00 0.00 C ATOM 16 O VAL A 2 -5.196 -0.467 2.192 1.00 0.00 O ATOM 17 CB VAL A 2 -2.326 -1.411 3.206 1.00 0.00 C ATOM 18 CG1 VAL A 2 -2.560 -1.695 4.682 1.00 0.00 C ATOM 19 CG2 VAL A 2 -2.916 -2.517 2.343 1.00 0.00 C ATOM 0 H VAL A 2 -1.558 0.738 4.209 1.00 0.00 H new ATOM 0 HA VAL A 2 -2.726 0.137 1.756 1.00 0.00 H new ATOM 0 HB VAL A 2 -1.250 -1.382 3.032 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -2.136 -2.666 4.937 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -2.081 -0.921 5.282 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -3.631 -1.702 4.886 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -2.487 -3.475 2.636 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -3.997 -2.547 2.479 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -2.688 -2.322 1.295 1.00 0.00 H new ATOM 29 N SER A 3 -4.832 0.397 4.238 1.00 0.00 N ATOM 30 CA SER A 3 -6.245 0.437 4.593 1.00 0.00 C ATOM 31 C SER A 3 -7.007 1.394 3.682 1.00 0.00 C ATOM 32 O SER A 3 -8.187 1.187 3.395 1.00 0.00 O ATOM 33 CB SER A 3 -6.414 0.861 6.053 1.00 0.00 C ATOM 34 OG SER A 3 -7.784 0.982 6.394 1.00 0.00 O ATOM 0 H SER A 3 -4.205 0.741 4.965 1.00 0.00 H new ATOM 0 HA SER A 3 -6.655 -0.564 4.463 1.00 0.00 H new ATOM 0 HB2 SER A 3 -5.937 0.129 6.705 1.00 0.00 H new ATOM 0 HB3 SER A 3 -5.909 1.813 6.219 1.00 0.00 H new ATOM 0 HG SER A 3 -7.865 1.252 7.332 1.00 0.00 H new ATOM 40 N ALA A 4 -6.327 2.443 3.231 1.00 0.00 N ATOM 41 CA ALA A 4 -6.940 3.432 2.352 1.00 0.00 C ATOM 42 C ALA A 4 -6.258 3.455 0.989 1.00 0.00 C ATOM 43 O ALA A 4 -6.231 4.485 0.315 1.00 0.00 O ATOM 44 CB ALA A 4 -6.888 4.810 2.994 1.00 0.00 C ATOM 0 H ALA A 4 -5.351 2.630 3.460 1.00 0.00 H new ATOM 0 HA ALA A 4 -7.982 3.151 2.201 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -7.349 5.539 2.328 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -7.428 4.791 3.941 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -5.850 5.088 3.174 1.00 0.00 H new ATOM 50 N CYS A 5 -5.708 2.314 0.586 1.00 0.00 N ATOM 51 CA CYS A 5 -5.026 2.204 -0.698 1.00 0.00 C ATOM 52 C CYS A 5 -6.031 2.183 -1.846 1.00 0.00 C ATOM 53 O CYS A 5 -7.140 1.669 -1.706 1.00 0.00 O ATOM 54 CB CYS A 5 -4.160 0.941 -0.732 1.00 0.00 C ATOM 55 SG CYS A 5 -3.439 0.562 -2.362 1.00 0.00 S ATOM 0 H CYS A 5 -5.722 1.452 1.131 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.384 3.077 -0.819 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.352 1.050 -0.008 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.764 0.093 -0.410 1.00 0.00 H new ATOM 0 HG CYS A 5 -2.268 0.021 -2.203 1.00 0.00 H new ATOM 60 N ALA A 6 -5.629 2.742 -2.982 1.00 0.00 N ATOM 61 CA ALA A 6 -6.487 2.786 -4.159 1.00 0.00 C ATOM 62 C ALA A 6 -5.973 1.851 -5.250 1.00 0.00 C ATOM 63 O ALA A 6 -6.729 1.427 -6.123 1.00 0.00 O ATOM 64 CB ALA A 6 -6.587 4.210 -4.686 1.00 0.00 C ATOM 0 H ALA A 6 -4.713 3.171 -3.112 1.00 0.00 H new ATOM 0 HA ALA A 6 -7.481 2.447 -3.866 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -7.231 4.228 -5.565 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -7.008 4.855 -3.915 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -5.594 4.569 -4.956 1.00 0.00 H new ATOM 70 N LEU A 7 -4.683 1.534 -5.194 1.00 0.00 N ATOM 71 CA LEU A 7 -4.071 0.649 -6.180 1.00 0.00 C ATOM 72 C LEU A 7 -4.671 -0.755 -6.102 1.00 0.00 C ATOM 73 O LEU A 7 -4.908 -1.276 -5.011 1.00 0.00 O ATOM 74 CB LEU A 7 -2.558 0.579 -5.965 1.00 0.00 C ATOM 75 CG LEU A 7 -1.751 1.666 -6.680 1.00 0.00 C ATOM 76 CD1 LEU A 7 -0.313 1.677 -6.183 1.00 0.00 C ATOM 77 CD2 LEU A 7 -1.794 1.457 -8.185 1.00 0.00 C ATOM 0 H LEU A 7 -4.042 1.876 -4.478 1.00 0.00 H new ATOM 0 HA LEU A 7 -4.273 1.057 -7.170 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -2.355 0.641 -4.896 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -2.203 -0.396 -6.301 1.00 0.00 H new ATOM 0 HG LEU A 7 -2.200 2.633 -6.454 1.00 0.00 H new ATOM 0 HD11 LEU A 7 0.245 2.456 -6.702 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -0.300 1.874 -5.111 1.00 0.00 H new ATOM 0 HD13 LEU A 7 0.147 0.709 -6.379 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -1.215 2.238 -8.678 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -1.370 0.483 -8.429 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -2.827 1.500 -8.529 1.00 0.00 H new ATOM 89 N PRO A 8 -4.925 -1.389 -7.261 1.00 0.00 N ATOM 90 CA PRO A 8 -5.496 -2.736 -7.314 1.00 0.00 C ATOM 91 C PRO A 8 -4.455 -3.819 -7.054 1.00 0.00 C ATOM 92 O PRO A 8 -3.355 -3.781 -7.605 1.00 0.00 O ATOM 93 CB PRO A 8 -6.018 -2.828 -8.747 1.00 0.00 C ATOM 94 CG PRO A 8 -5.097 -1.959 -9.534 1.00 0.00 C ATOM 95 CD PRO A 8 -4.674 -0.844 -8.611 1.00 0.00 C ATOM 0 HA PRO A 8 -6.259 -2.892 -6.551 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -6.002 -3.856 -9.110 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -7.049 -2.481 -8.817 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -4.233 -2.524 -9.883 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -5.597 -1.563 -10.418 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -3.624 -0.587 -8.750 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -5.251 0.064 -8.790 1.00 0.00 H new ATOM 103 N LYS A 9 -4.808 -4.784 -6.211 1.00 0.00 N ATOM 104 CA LYS A 9 -3.902 -5.879 -5.879 1.00 0.00 C ATOM 105 C LYS A 9 -2.595 -5.348 -5.301 1.00 0.00 C ATOM 106 O LYS A 9 -1.538 -5.957 -5.466 1.00 0.00 O ATOM 107 CB LYS A 9 -3.617 -6.728 -7.120 1.00 0.00 C ATOM 108 CG LYS A 9 -4.809 -7.552 -7.580 1.00 0.00 C ATOM 109 CD LYS A 9 -4.779 -8.952 -6.990 1.00 0.00 C ATOM 110 CE LYS A 9 -5.159 -8.945 -5.517 1.00 0.00 C ATOM 111 NZ LYS A 9 -3.960 -8.950 -4.634 1.00 0.00 N ATOM 0 H LYS A 9 -5.714 -4.830 -5.745 1.00 0.00 H new ATOM 0 HA LYS A 9 -4.385 -6.501 -5.125 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -3.302 -6.074 -7.933 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -2.783 -7.397 -6.909 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -5.733 -7.052 -7.288 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.811 -7.615 -8.668 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -5.466 -9.595 -7.541 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -3.782 -9.376 -7.107 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -5.764 -8.064 -5.302 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -5.775 -9.817 -5.297 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -4.115 -8.303 -3.834 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -3.798 -9.912 -4.275 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -3.129 -8.638 -5.175 1.00 0.00 H new ATOM 125 N CYS A 10 -2.675 -4.208 -4.622 1.00 0.00 N ATOM 126 CA CYS A 10 -1.499 -3.592 -4.019 1.00 0.00 C ATOM 127 C CYS A 10 -0.949 -4.455 -2.888 1.00 0.00 C ATOM 128 O CYS A 10 0.245 -4.748 -2.841 1.00 0.00 O ATOM 129 CB CYS A 10 -1.847 -2.200 -3.487 1.00 0.00 C ATOM 130 SG CYS A 10 -0.499 -0.985 -3.636 1.00 0.00 S ATOM 0 H CYS A 10 -3.543 -3.692 -4.476 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.732 -3.502 -4.788 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.719 -1.826 -4.023 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.130 -2.285 -2.438 1.00 0.00 H new ATOM 0 HG CYS A 10 0.592 -1.590 -4.003 1.00 0.00 H new ATOM 135 N ALA A 11 -1.829 -4.861 -1.979 1.00 0.00 N ATOM 136 CA ALA A 11 -1.434 -5.690 -0.847 1.00 0.00 C ATOM 137 C ALA A 11 -0.774 -6.983 -1.316 1.00 0.00 C ATOM 138 O ALA A 11 -1.415 -7.829 -1.938 1.00 0.00 O ATOM 139 CB ALA A 11 -2.640 -5.998 0.029 1.00 0.00 C ATOM 0 H ALA A 11 -2.822 -4.629 -2.005 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.704 -5.133 -0.259 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -2.330 -6.618 0.870 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -3.066 -5.067 0.402 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -3.389 -6.530 -0.557 1.00 0.00 H new ATOM 145 N ALA A 12 0.511 -7.129 -1.011 1.00 0.00 N ATOM 146 CA ALA A 12 1.259 -8.318 -1.400 1.00 0.00 C ATOM 147 C ALA A 12 1.256 -9.360 -0.287 1.00 0.00 C ATOM 148 O ALA A 12 1.346 -10.560 -0.547 1.00 0.00 O ATOM 149 CB ALA A 12 2.687 -7.944 -1.772 1.00 0.00 C ATOM 0 H ALA A 12 1.056 -6.438 -0.495 1.00 0.00 H new ATOM 0 HA ALA A 12 0.770 -8.755 -2.270 1.00 0.00 H new ATOM 0 HB1 ALA A 12 3.235 -8.841 -2.061 1.00 0.00 H new ATOM 0 HB2 ALA A 12 2.674 -7.243 -2.606 1.00 0.00 H new ATOM 0 HB3 ALA A 12 3.176 -7.480 -0.916 1.00 0.00 H new ATOM 155 N ALA A 13 1.151 -8.894 0.954 1.00 0.00 N ATOM 156 CA ALA A 13 1.136 -9.788 2.105 1.00 0.00 C ATOM 157 C ALA A 13 0.801 -9.029 3.385 1.00 0.00 C ATOM 158 O ALA A 13 1.317 -9.344 4.457 1.00 0.00 O ATOM 159 CB ALA A 13 2.476 -10.494 2.242 1.00 0.00 C ATOM 0 H ALA A 13 1.075 -7.904 1.187 1.00 0.00 H new ATOM 0 HA ALA A 13 0.359 -10.536 1.944 1.00 0.00 H new ATOM 0 HB1 ALA A 13 2.451 -11.158 3.106 1.00 0.00 H new ATOM 0 HB2 ALA A 13 2.674 -11.076 1.342 1.00 0.00 H new ATOM 0 HB3 ALA A 13 3.265 -9.754 2.377 1.00 0.00 H new ATOM 165 N ALA A 14 -0.066 -8.030 3.265 1.00 0.00 N ATOM 166 CA ALA A 14 -0.471 -7.227 4.413 1.00 0.00 C ATOM 167 C ALA A 14 0.723 -6.497 5.021 1.00 0.00 C ATOM 168 O ALA A 14 1.039 -6.676 6.199 1.00 0.00 O ATOM 169 CB ALA A 14 -1.149 -8.103 5.456 1.00 0.00 C ATOM 0 H ALA A 14 -0.502 -7.757 2.384 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.183 -6.477 4.069 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.446 -7.491 6.308 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.031 -8.571 5.020 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -0.456 -8.875 5.789 1.00 0.00 H new ATOM 175 N ASN A 15 1.381 -5.675 4.213 1.00 0.00 N ATOM 176 CA ASN A 15 2.539 -4.916 4.672 1.00 0.00 C ATOM 177 C ASN A 15 2.470 -3.478 4.196 1.00 0.00 C ATOM 178 O ASN A 15 2.846 -3.154 3.069 1.00 0.00 O ATOM 179 CB ASN A 15 3.835 -5.570 4.191 1.00 0.00 C ATOM 180 CG ASN A 15 4.986 -5.349 5.153 1.00 0.00 C ATOM 181 OD1 ASN A 15 4.782 -4.979 6.310 1.00 0.00 O ATOM 182 ND2 ASN A 15 6.206 -5.573 4.678 1.00 0.00 N ATOM 0 H ASN A 15 1.133 -5.516 3.236 1.00 0.00 H new ATOM 0 HA ASN A 15 2.530 -4.916 5.762 1.00 0.00 H new ATOM 0 HB2 ASN A 15 3.673 -6.640 4.063 1.00 0.00 H new ATOM 0 HB3 ASN A 15 4.100 -5.168 3.213 1.00 0.00 H new ATOM 0 HD21 ASN A 15 7.020 -5.439 5.279 1.00 0.00 H new ATOM 0 HD22 ASN A 15 6.329 -5.879 3.713 1.00 0.00 H new ATOM 189 N VAL A 16 1.991 -2.622 5.083 1.00 0.00 N ATOM 190 CA VAL A 16 1.860 -1.202 4.813 1.00 0.00 C ATOM 191 C VAL A 16 3.123 -0.640 4.158 1.00 0.00 C ATOM 192 O VAL A 16 3.045 0.104 3.180 1.00 0.00 O ATOM 193 CB VAL A 16 1.568 -0.460 6.132 1.00 0.00 C ATOM 194 CG1 VAL A 16 2.122 0.960 6.120 1.00 0.00 C ATOM 195 CG2 VAL A 16 0.072 -0.450 6.411 1.00 0.00 C ATOM 0 H VAL A 16 1.681 -2.895 6.015 1.00 0.00 H new ATOM 0 HA VAL A 16 1.035 -1.055 4.116 1.00 0.00 H new ATOM 0 HB VAL A 16 2.075 -0.998 6.933 1.00 0.00 H new ATOM 0 HG11 VAL A 16 1.894 1.447 7.068 1.00 0.00 H new ATOM 0 HG12 VAL A 16 3.202 0.928 5.979 1.00 0.00 H new ATOM 0 HG13 VAL A 16 1.666 1.522 5.305 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -0.120 0.077 7.345 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -0.447 0.055 5.596 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -0.290 -1.475 6.492 1.00 0.00 H new ATOM 205 N ALA A 17 4.281 -1.004 4.700 1.00 0.00 N ATOM 206 CA ALA A 17 5.553 -0.537 4.162 1.00 0.00 C ATOM 207 C ALA A 17 5.661 -0.848 2.674 1.00 0.00 C ATOM 208 O ALA A 17 5.968 0.029 1.866 1.00 0.00 O ATOM 209 CB ALA A 17 6.712 -1.163 4.923 1.00 0.00 C ATOM 0 H ALA A 17 4.364 -1.619 5.509 1.00 0.00 H new ATOM 0 HA ALA A 17 5.599 0.545 4.286 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.655 -0.805 4.510 1.00 0.00 H new ATOM 0 HB2 ALA A 17 6.648 -0.886 5.975 1.00 0.00 H new ATOM 0 HB3 ALA A 17 6.664 -2.248 4.830 1.00 0.00 H new ATOM 215 N ALA A 18 5.392 -2.099 2.317 1.00 0.00 N ATOM 216 CA ALA A 18 5.447 -2.521 0.924 1.00 0.00 C ATOM 217 C ALA A 18 4.445 -1.735 0.083 1.00 0.00 C ATOM 218 O ALA A 18 4.594 -1.623 -1.134 1.00 0.00 O ATOM 219 CB ALA A 18 5.179 -4.014 0.813 1.00 0.00 C ATOM 0 H ALA A 18 5.134 -2.837 2.972 1.00 0.00 H new ATOM 0 HA ALA A 18 6.447 -2.318 0.542 1.00 0.00 H new ATOM 0 HB1 ALA A 18 5.223 -4.315 -0.234 1.00 0.00 H new ATOM 0 HB2 ALA A 18 5.931 -4.562 1.380 1.00 0.00 H new ATOM 0 HB3 ALA A 18 4.190 -4.237 1.213 1.00 0.00 H new ATOM 225 N HIS A 19 3.425 -1.191 0.742 1.00 0.00 N ATOM 226 CA HIS A 19 2.400 -0.413 0.060 1.00 0.00 C ATOM 227 C HIS A 19 2.774 1.070 -0.010 1.00 0.00 C ATOM 228 O HIS A 19 2.953 1.622 -1.091 1.00 0.00 O ATOM 229 CB HIS A 19 1.045 -0.598 0.760 1.00 0.00 C ATOM 230 CG HIS A 19 0.155 0.606 0.688 1.00 0.00 C ATOM 231 ND1 HIS A 19 -0.093 1.535 1.644 1.00 0.00 N flip ATOM 232 CD2 HIS A 19 -0.515 0.960 -0.462 1.00 0.00 C flip ATOM 233 CE1 HIS A 19 -0.915 2.473 1.081 1.00 0.00 C flip ATOM 234 NE2 HIS A 19 -1.135 2.085 -0.183 1.00 0.00 N flip ATOM 0 H HIS A 19 3.288 -1.276 1.749 1.00 0.00 H new ATOM 0 HA HIS A 19 2.323 -0.779 -0.964 1.00 0.00 H new ATOM 0 HB2 HIS A 19 0.528 -1.447 0.312 1.00 0.00 H new ATOM 0 HB3 HIS A 19 1.219 -0.847 1.807 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -0.528 0.424 -1.399 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -1.310 3.355 1.562 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -1.713 2.600 -0.847 1.00 0.00 H new ATOM 242 N MET A 20 2.880 1.715 1.146 1.00 0.00 N ATOM 243 CA MET A 20 3.218 3.137 1.200 1.00 0.00 C ATOM 244 C MET A 20 4.444 3.465 0.344 1.00 0.00 C ATOM 245 O MET A 20 4.627 4.606 -0.078 1.00 0.00 O ATOM 246 CB MET A 20 3.465 3.568 2.647 1.00 0.00 C ATOM 247 CG MET A 20 2.967 4.969 2.958 1.00 0.00 C ATOM 248 SD MET A 20 3.052 5.362 4.715 1.00 0.00 S ATOM 249 CE MET A 20 1.760 6.595 4.850 1.00 0.00 C ATOM 0 H MET A 20 2.738 1.280 2.057 1.00 0.00 H new ATOM 0 HA MET A 20 2.370 3.689 0.795 1.00 0.00 H new ATOM 0 HB2 MET A 20 2.976 2.861 3.316 1.00 0.00 H new ATOM 0 HB3 MET A 20 4.534 3.517 2.855 1.00 0.00 H new ATOM 0 HG2 MET A 20 3.559 5.693 2.399 1.00 0.00 H new ATOM 0 HG3 MET A 20 1.937 5.068 2.617 1.00 0.00 H new ATOM 0 HE1 MET A 20 1.690 6.937 5.883 1.00 0.00 H new ATOM 0 HE2 MET A 20 1.995 7.440 4.203 1.00 0.00 H new ATOM 0 HE3 MET A 20 0.808 6.159 4.547 1.00 0.00 H new ATOM 259 N THR A 21 5.284 2.463 0.098 1.00 0.00 N ATOM 260 CA THR A 21 6.495 2.653 -0.698 1.00 0.00 C ATOM 261 C THR A 21 6.191 3.288 -2.057 1.00 0.00 C ATOM 262 O THR A 21 7.065 3.901 -2.670 1.00 0.00 O ATOM 263 CB THR A 21 7.209 1.315 -0.901 1.00 0.00 C ATOM 264 OG1 THR A 21 8.458 1.504 -1.540 1.00 0.00 O ATOM 265 CG2 THR A 21 6.413 0.330 -1.731 1.00 0.00 C ATOM 0 H THR A 21 5.149 1.511 0.438 1.00 0.00 H new ATOM 0 HA THR A 21 7.143 3.335 -0.148 1.00 0.00 H new ATOM 0 HB THR A 21 7.336 0.902 0.100 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.899 0.637 -1.659 1.00 0.00 H new ATOM 0 HG21 THR A 21 6.977 -0.597 -1.836 1.00 0.00 H new ATOM 0 HG22 THR A 21 5.463 0.123 -1.238 1.00 0.00 H new ATOM 0 HG23 THR A 21 6.225 0.754 -2.717 1.00 0.00 H new ATOM 273 N HIS A 22 4.956 3.137 -2.529 1.00 0.00 N ATOM 274 CA HIS A 22 4.559 3.700 -3.820 1.00 0.00 C ATOM 275 C HIS A 22 3.316 4.560 -3.680 1.00 0.00 C ATOM 276 O HIS A 22 3.151 5.561 -4.379 1.00 0.00 O ATOM 277 CB HIS A 22 4.283 2.585 -4.831 1.00 0.00 C ATOM 278 CG HIS A 22 3.622 1.374 -4.242 1.00 0.00 C ATOM 279 ND1 HIS A 22 4.185 0.118 -4.306 1.00 0.00 N ATOM 280 CD2 HIS A 22 2.448 1.222 -3.569 1.00 0.00 C ATOM 281 CE1 HIS A 22 3.395 -0.750 -3.704 1.00 0.00 C ATOM 282 NE2 HIS A 22 2.336 -0.108 -3.247 1.00 0.00 N ATOM 0 H HIS A 22 4.216 2.633 -2.041 1.00 0.00 H new ATOM 0 HA HIS A 22 5.383 4.319 -4.175 1.00 0.00 H new ATOM 0 HB2 HIS A 22 3.652 2.979 -5.627 1.00 0.00 H new ATOM 0 HB3 HIS A 22 5.225 2.284 -5.290 1.00 0.00 H new ATOM 0 HD2 HIS A 22 1.738 2.001 -3.333 1.00 0.00 H new ATOM 0 HE1 HIS A 22 3.583 -1.809 -3.602 1.00 0.00 H new ATOM 0 HE2 HIS A 22 1.560 -0.531 -2.737 1.00 0.00 H new ATOM 291 N CYS A 23 2.438 4.146 -2.784 1.00 0.00 N ATOM 292 CA CYS A 23 1.194 4.844 -2.546 1.00 0.00 C ATOM 293 C CYS A 23 1.386 5.996 -1.564 1.00 0.00 C ATOM 294 O CYS A 23 2.506 6.288 -1.146 1.00 0.00 O ATOM 295 CB CYS A 23 0.178 3.849 -2.004 1.00 0.00 C ATOM 296 SG CYS A 23 -0.718 2.908 -3.287 1.00 0.00 S ATOM 0 H CYS A 23 2.570 3.318 -2.203 1.00 0.00 H new ATOM 0 HA CYS A 23 0.837 5.272 -3.483 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.691 3.146 -1.347 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.547 4.386 -1.392 1.00 0.00 H new ATOM 0 HG CYS A 23 -1.578 2.114 -2.722 1.00 0.00 H new ATOM 301 N ALA A 24 0.285 6.648 -1.203 1.00 0.00 N ATOM 302 CA ALA A 24 0.332 7.767 -0.271 1.00 0.00 C ATOM 303 C ALA A 24 1.207 8.894 -0.812 1.00 0.00 C ATOM 304 O ALA A 24 2.251 9.211 -0.243 1.00 0.00 O ATOM 305 CB ALA A 24 0.840 7.303 1.086 1.00 0.00 C ATOM 0 H ALA A 24 -0.650 6.420 -1.542 1.00 0.00 H new ATOM 0 HA ALA A 24 -0.680 8.154 -0.153 1.00 0.00 H new ATOM 0 HB1 ALA A 24 0.870 8.149 1.772 1.00 0.00 H new ATOM 0 HB2 ALA A 24 0.172 6.538 1.482 1.00 0.00 H new ATOM 0 HB3 ALA A 24 1.842 6.889 0.977 1.00 0.00 H new ATOM 311 N LYS A 25 0.773 9.496 -1.913 1.00 0.00 N ATOM 312 CA LYS A 25 1.516 10.588 -2.532 1.00 0.00 C ATOM 313 C LYS A 25 1.016 11.939 -2.030 1.00 0.00 C ATOM 314 O LYS A 25 -0.210 12.081 -1.836 1.00 0.00 O ATOM 315 CB LYS A 25 1.391 10.519 -4.055 1.00 0.00 C ATOM 316 CG LYS A 25 2.467 9.671 -4.715 1.00 0.00 C ATOM 317 CD LYS A 25 2.015 9.157 -6.072 1.00 0.00 C ATOM 318 CE LYS A 25 1.722 10.298 -7.032 1.00 0.00 C ATOM 319 NZ LYS A 25 0.267 10.610 -7.094 1.00 0.00 N ATOM 320 OXT LYS A 25 1.854 12.843 -1.834 1.00 1.00 O ATOM 0 H LYS A 25 -0.090 9.247 -2.396 1.00 0.00 H new ATOM 0 HA LYS A 25 2.565 10.483 -2.255 1.00 0.00 H new ATOM 0 HB2 LYS A 25 0.412 10.115 -4.313 1.00 0.00 H new ATOM 0 HB3 LYS A 25 1.436 11.529 -4.461 1.00 0.00 H new ATOM 0 HG2 LYS A 25 3.376 10.261 -4.832 1.00 0.00 H new ATOM 0 HG3 LYS A 25 2.715 8.828 -4.069 1.00 0.00 H new ATOM 0 HD2 LYS A 25 2.788 8.514 -6.494 1.00 0.00 H new ATOM 0 HD3 LYS A 25 1.122 8.544 -5.951 1.00 0.00 H new ATOM 0 HE2 LYS A 25 2.271 11.186 -6.719 1.00 0.00 H new ATOM 0 HE3 LYS A 25 2.080 10.036 -8.028 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 0.063 11.145 -7.962 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -0.278 9.724 -7.097 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -0.002 11.179 -6.266 1.00 0.00 H new