USER MOD reduce.3.24.130724 H: found=0, std=0, add=168, 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 Single : A 1 CYS N :NH3+ -162:sc= 1.1 (180deg=0.601) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.0998 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 52:sc= 0.96 USER MOD Single : A 14 ASN : amide:sc= -5.91! C(o=-5.9!,f=-5.3!) USER MOD Single : A 17 THR OG1 : rot 180:sc= -1.08 USER MOD Single : A 19 SER OG : rot 33:sc= 0.203 USER MOD Single : A 22 SER OG : rot -59:sc= 1.11 USER MOD Single : A 24 LYS NZ :NH3+ -133:sc= -0.108 (180deg=-0.546) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -4.864 6.510 -5.838 1.00 0.00 N ATOM 2 CA CYS A 1 -4.140 5.597 -4.907 1.00 0.00 C ATOM 3 C CYS A 1 -3.952 6.268 -3.546 1.00 0.00 C ATOM 4 O CYS A 1 -4.495 7.321 -3.281 1.00 0.00 O ATOM 5 CB CYS A 1 -2.786 5.348 -5.570 1.00 0.00 C ATOM 6 SG CYS A 1 -2.049 6.934 -6.035 1.00 0.00 S ATOM 0 H1 CYS A 1 -5.252 5.961 -6.631 1.00 0.00 H new ATOM 0 H2 CYS A 1 -5.640 6.980 -5.330 1.00 0.00 H new ATOM 0 H3 CYS A 1 -4.205 7.227 -6.203 1.00 0.00 H new ATOM 0 HA CYS A 1 -4.686 4.670 -4.732 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -2.126 4.813 -4.887 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -2.910 4.719 -6.451 1.00 0.00 H new ATOM 13 N LYS A 2 -3.183 5.665 -2.680 1.00 0.00 N ATOM 14 CA LYS A 2 -2.960 6.270 -1.336 1.00 0.00 C ATOM 15 C LYS A 2 -1.666 7.093 -1.331 1.00 0.00 C ATOM 16 O LYS A 2 -1.655 8.247 -1.712 1.00 0.00 O ATOM 17 CB LYS A 2 -2.854 5.083 -0.378 1.00 0.00 C ATOM 18 CG LYS A 2 -4.154 4.281 -0.405 1.00 0.00 C ATOM 19 CD LYS A 2 -3.882 2.867 0.111 1.00 0.00 C ATOM 20 CE LYS A 2 -4.402 1.844 -0.902 1.00 0.00 C ATOM 21 NZ LYS A 2 -5.673 1.335 -0.316 1.00 0.00 N ATOM 0 H LYS A 2 -2.701 4.782 -2.845 1.00 0.00 H new ATOM 0 HA LYS A 2 -3.763 6.949 -1.050 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -2.017 4.446 -0.664 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -2.655 5.437 0.634 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -4.909 4.768 0.213 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -4.550 4.241 -1.420 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -2.813 2.726 0.270 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -4.370 2.720 1.075 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -4.572 2.304 -1.876 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -3.685 1.037 -1.052 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -6.091 0.628 -0.954 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -5.479 0.897 0.607 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -6.338 2.124 -0.191 1.00 0.00 H new ATOM 35 N GLY A 3 -0.577 6.514 -0.901 1.00 0.00 N ATOM 36 CA GLY A 3 0.708 7.266 -0.871 1.00 0.00 C ATOM 37 C GLY A 3 1.588 6.713 0.249 1.00 0.00 C ATOM 38 O GLY A 3 1.113 6.379 1.316 1.00 0.00 O ATOM 0 H GLY A 3 -0.523 5.551 -0.569 1.00 0.00 H new ATOM 0 HA2 GLY A 3 1.219 7.175 -1.830 1.00 0.00 H new ATOM 0 HA3 GLY A 3 0.518 8.327 -0.710 1.00 0.00 H new ATOM 42 N THR A 4 2.866 6.606 0.016 1.00 0.00 N ATOM 43 CA THR A 4 3.770 6.072 1.063 1.00 0.00 C ATOM 44 C THR A 4 3.469 6.729 2.409 1.00 0.00 C ATOM 45 O THR A 4 3.666 7.913 2.599 1.00 0.00 O ATOM 46 CB THR A 4 5.168 6.414 0.566 1.00 0.00 C ATOM 47 OG1 THR A 4 5.099 7.525 -0.316 1.00 0.00 O ATOM 48 CG2 THR A 4 5.739 5.202 -0.172 1.00 0.00 C ATOM 0 H THR A 4 3.322 6.867 -0.858 1.00 0.00 H new ATOM 0 HA THR A 4 3.652 5.000 1.223 1.00 0.00 H new ATOM 0 HB THR A 4 5.811 6.668 1.408 1.00 0.00 H new ATOM 0 HG1 THR A 4 5.999 7.746 -0.635 1.00 0.00 H new ATOM 0 HG21 THR A 4 6.741 5.435 -0.533 1.00 0.00 H new ATOM 0 HG22 THR A 4 5.787 4.351 0.508 1.00 0.00 H new ATOM 0 HG23 THR A 4 5.097 4.955 -1.017 1.00 0.00 H new ATOM 56 N GLY A 5 2.975 5.961 3.340 1.00 0.00 N ATOM 57 CA GLY A 5 2.636 6.520 4.677 1.00 0.00 C ATOM 58 C GLY A 5 1.191 6.154 4.999 1.00 0.00 C ATOM 59 O GLY A 5 0.788 6.111 6.144 1.00 0.00 O ATOM 0 H GLY A 5 2.791 4.964 3.230 1.00 0.00 H new ATOM 0 HA2 GLY A 5 3.307 6.119 5.437 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.762 7.603 4.679 1.00 0.00 H new ATOM 63 N LYS A 6 0.412 5.872 3.990 1.00 0.00 N ATOM 64 CA LYS A 6 -1.006 5.487 4.227 1.00 0.00 C ATOM 65 C LYS A 6 -1.074 3.985 4.496 1.00 0.00 C ATOM 66 O LYS A 6 -0.295 3.222 3.960 1.00 0.00 O ATOM 67 CB LYS A 6 -1.739 5.846 2.934 1.00 0.00 C ATOM 68 CG LYS A 6 -2.355 7.240 3.065 1.00 0.00 C ATOM 69 CD LYS A 6 -3.878 7.119 3.153 1.00 0.00 C ATOM 70 CE LYS A 6 -4.409 8.088 4.211 1.00 0.00 C ATOM 71 NZ LYS A 6 -5.879 8.138 3.981 1.00 0.00 N ATOM 0 H LYS A 6 0.698 5.892 3.011 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.450 5.994 5.084 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -1.047 5.821 2.092 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -2.517 5.111 2.729 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -1.967 7.738 3.953 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -2.077 7.854 2.208 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -4.327 7.340 2.185 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -4.158 6.097 3.408 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -4.178 7.739 5.218 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -3.959 9.075 4.105 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -6.316 8.783 4.669 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -6.068 8.480 3.017 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -6.281 7.186 4.096 1.00 0.00 H new ATOM 85 N SER A 7 -1.982 3.553 5.328 1.00 0.00 N ATOM 86 CA SER A 7 -2.074 2.096 5.637 1.00 0.00 C ATOM 87 C SER A 7 -2.902 1.359 4.582 1.00 0.00 C ATOM 88 O SER A 7 -3.917 1.844 4.123 1.00 0.00 O ATOM 89 CB SER A 7 -2.763 2.020 6.998 1.00 0.00 C ATOM 90 OG SER A 7 -2.141 2.934 7.892 1.00 0.00 O ATOM 0 H SER A 7 -2.663 4.143 5.806 1.00 0.00 H new ATOM 0 HA SER A 7 -1.091 1.626 5.643 1.00 0.00 H new ATOM 0 HB2 SER A 7 -3.822 2.257 6.896 1.00 0.00 H new ATOM 0 HB3 SER A 7 -2.700 1.006 7.394 1.00 0.00 H new ATOM 0 HG SER A 7 -2.582 2.889 8.766 1.00 0.00 H new ATOM 96 N CYS A 8 -2.475 0.186 4.200 1.00 0.00 N ATOM 97 CA CYS A 8 -3.238 -0.593 3.175 1.00 0.00 C ATOM 98 C CYS A 8 -3.171 -2.087 3.500 1.00 0.00 C ATOM 99 O CYS A 8 -2.389 -2.518 4.324 1.00 0.00 O ATOM 100 CB CYS A 8 -2.546 -0.300 1.839 1.00 0.00 C ATOM 101 SG CYS A 8 -0.759 -0.327 2.074 1.00 0.00 S ATOM 0 H CYS A 8 -1.632 -0.269 4.551 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.292 -0.316 3.148 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.838 -1.041 1.095 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.860 0.673 1.460 1.00 0.00 H new ATOM 106 N SER A 9 -3.988 -2.881 2.865 1.00 0.00 N ATOM 107 CA SER A 9 -3.970 -4.346 3.145 1.00 0.00 C ATOM 108 C SER A 9 -3.075 -5.074 2.138 1.00 0.00 C ATOM 109 O SER A 9 -2.506 -4.472 1.251 1.00 0.00 O ATOM 110 CB SER A 9 -5.421 -4.793 2.993 1.00 0.00 C ATOM 111 OG SER A 9 -5.890 -5.295 4.238 1.00 0.00 O ATOM 0 H SER A 9 -4.667 -2.580 2.165 1.00 0.00 H new ATOM 0 HA SER A 9 -3.573 -4.570 4.135 1.00 0.00 H new ATOM 0 HB2 SER A 9 -6.040 -3.956 2.669 1.00 0.00 H new ATOM 0 HB3 SER A 9 -5.498 -5.563 2.225 1.00 0.00 H new ATOM 0 HG SER A 9 -6.823 -5.582 4.145 1.00 0.00 H new ATOM 117 N ARG A 10 -2.959 -6.369 2.255 1.00 0.00 N ATOM 118 CA ARG A 10 -2.109 -7.131 1.296 1.00 0.00 C ATOM 119 C ARG A 10 -2.965 -7.613 0.134 1.00 0.00 C ATOM 120 O ARG A 10 -2.735 -8.654 -0.450 1.00 0.00 O ATOM 121 CB ARG A 10 -1.544 -8.307 2.093 1.00 0.00 C ATOM 122 CG ARG A 10 -2.692 -9.184 2.598 1.00 0.00 C ATOM 123 CD ARG A 10 -2.574 -9.359 4.113 1.00 0.00 C ATOM 124 NE ARG A 10 -2.995 -10.765 4.372 1.00 0.00 N ATOM 125 CZ ARG A 10 -3.692 -11.053 5.437 1.00 0.00 C ATOM 126 NH1 ARG A 10 -3.250 -10.717 6.617 1.00 0.00 N ATOM 127 NH2 ARG A 10 -4.832 -11.681 5.321 1.00 0.00 N ATOM 0 H ARG A 10 -3.416 -6.932 2.973 1.00 0.00 H new ATOM 0 HA ARG A 10 -1.306 -6.526 0.874 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -0.872 -8.894 1.467 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -0.956 -7.940 2.934 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -3.650 -8.727 2.348 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -2.664 -10.156 2.106 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -1.553 -9.184 4.452 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -3.212 -8.652 4.643 1.00 0.00 H new ATOM 0 HE ARG A 10 -2.738 -11.503 3.716 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -2.359 -10.229 6.708 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -3.795 -10.942 7.449 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -5.177 -11.946 4.398 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -5.377 -11.906 6.153 1.00 0.00 H new ATOM 141 N ILE A 11 -3.947 -6.840 -0.196 1.00 0.00 N ATOM 142 CA ILE A 11 -4.853 -7.196 -1.326 1.00 0.00 C ATOM 143 C ILE A 11 -5.201 -5.937 -2.106 1.00 0.00 C ATOM 144 O ILE A 11 -5.211 -5.921 -3.321 1.00 0.00 O ATOM 145 CB ILE A 11 -6.098 -7.783 -0.668 1.00 0.00 C ATOM 146 CG1 ILE A 11 -5.800 -9.216 -0.238 1.00 0.00 C ATOM 147 CG2 ILE A 11 -7.267 -7.773 -1.657 1.00 0.00 C ATOM 148 CD1 ILE A 11 -5.756 -10.129 -1.466 1.00 0.00 C ATOM 0 H ILE A 11 -4.171 -5.961 0.271 1.00 0.00 H new ATOM 0 HA ILE A 11 -4.401 -7.900 -2.025 1.00 0.00 H new ATOM 0 HB ILE A 11 -6.369 -7.184 0.201 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -4.847 -9.256 0.290 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -6.565 -9.563 0.457 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -8.152 -8.194 -1.179 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -7.474 -6.748 -1.965 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -7.009 -8.370 -2.532 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -5.543 -11.151 -1.152 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -6.719 -10.099 -1.976 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -4.975 -9.788 -2.145 1.00 0.00 H new ATOM 160 N ALA A 12 -5.474 -4.876 -1.409 1.00 0.00 N ATOM 161 CA ALA A 12 -5.807 -3.602 -2.097 1.00 0.00 C ATOM 162 C ALA A 12 -4.515 -2.937 -2.572 1.00 0.00 C ATOM 163 O ALA A 12 -3.985 -2.054 -1.926 1.00 0.00 O ATOM 164 CB ALA A 12 -6.501 -2.744 -1.040 1.00 0.00 C ATOM 0 H ALA A 12 -5.481 -4.834 -0.390 1.00 0.00 H new ATOM 0 HA ALA A 12 -6.443 -3.746 -2.970 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -6.778 -1.784 -1.475 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -7.397 -3.255 -0.688 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.824 -2.581 -0.202 1.00 0.00 H new ATOM 170 N TYR A 13 -3.996 -3.367 -3.688 1.00 0.00 N ATOM 171 CA TYR A 13 -2.731 -2.776 -4.194 1.00 0.00 C ATOM 172 C TYR A 13 -3.000 -1.414 -4.831 1.00 0.00 C ATOM 173 O TYR A 13 -2.625 -1.157 -5.957 1.00 0.00 O ATOM 174 CB TYR A 13 -2.216 -3.760 -5.246 1.00 0.00 C ATOM 175 CG TYR A 13 -2.280 -5.169 -4.706 1.00 0.00 C ATOM 176 CD1 TYR A 13 -1.432 -5.559 -3.663 1.00 0.00 C ATOM 177 CD2 TYR A 13 -3.183 -6.087 -5.254 1.00 0.00 C ATOM 178 CE1 TYR A 13 -1.489 -6.867 -3.168 1.00 0.00 C ATOM 179 CE2 TYR A 13 -3.240 -7.394 -4.759 1.00 0.00 C ATOM 180 CZ TYR A 13 -2.392 -7.784 -3.716 1.00 0.00 C ATOM 181 OH TYR A 13 -2.446 -9.074 -3.229 1.00 0.00 O ATOM 0 H TYR A 13 -4.395 -4.103 -4.270 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.007 -2.619 -3.394 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.814 -3.682 -6.154 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.190 -3.512 -5.518 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -0.734 -4.851 -3.240 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.836 -5.786 -6.060 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -0.836 -7.168 -2.363 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.938 -8.102 -5.181 1.00 0.00 H new ATOM 0 HH TYR A 13 -2.547 -9.052 -2.254 1.00 0.00 H new ATOM 191 N ASN A 14 -3.637 -0.536 -4.109 1.00 0.00 N ATOM 192 CA ASN A 14 -3.924 0.817 -4.659 1.00 0.00 C ATOM 193 C ASN A 14 -2.881 1.808 -4.141 1.00 0.00 C ATOM 194 O ASN A 14 -3.204 2.875 -3.658 1.00 0.00 O ATOM 195 CB ASN A 14 -5.320 1.164 -4.138 1.00 0.00 C ATOM 196 CG ASN A 14 -5.666 2.605 -4.507 1.00 0.00 C ATOM 197 OD1 ASN A 14 -5.604 2.982 -5.661 1.00 0.00 O ATOM 198 ND2 ASN A 14 -6.030 3.437 -3.568 1.00 0.00 N ATOM 0 H ASN A 14 -3.972 -0.698 -3.159 1.00 0.00 H new ATOM 0 HA ASN A 14 -3.885 0.852 -5.748 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -6.057 0.483 -4.564 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -5.356 1.037 -3.056 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -6.262 4.402 -3.803 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -6.082 3.122 -2.599 1.00 0.00 H new ATOM 205 N CYS A 15 -1.630 1.451 -4.233 1.00 0.00 N ATOM 206 CA CYS A 15 -0.551 2.358 -3.742 1.00 0.00 C ATOM 207 C CYS A 15 -0.030 3.243 -4.876 1.00 0.00 C ATOM 208 O CYS A 15 0.218 2.784 -5.974 1.00 0.00 O ATOM 209 CB CYS A 15 0.554 1.424 -3.249 1.00 0.00 C ATOM 210 SG CYS A 15 1.669 2.335 -2.154 1.00 0.00 S ATOM 0 H CYS A 15 -1.306 0.568 -4.628 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.907 3.028 -2.960 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.119 0.576 -2.719 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.108 1.020 -4.096 1.00 0.00 H new ATOM 215 N CYS A 16 0.142 4.511 -4.618 1.00 0.00 N ATOM 216 CA CYS A 16 0.648 5.427 -5.674 1.00 0.00 C ATOM 217 C CYS A 16 2.009 4.948 -6.193 1.00 0.00 C ATOM 218 O CYS A 16 2.418 5.287 -7.286 1.00 0.00 O ATOM 219 CB CYS A 16 0.788 6.788 -4.988 1.00 0.00 C ATOM 220 SG CYS A 16 -0.844 7.385 -4.480 1.00 0.00 S ATOM 0 H CYS A 16 -0.047 4.951 -3.718 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.021 5.468 -6.533 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.441 6.703 -4.120 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.252 7.503 -5.668 1.00 0.00 H new ATOM 225 N THR A 17 2.716 4.169 -5.420 1.00 0.00 N ATOM 226 CA THR A 17 4.050 3.681 -5.877 1.00 0.00 C ATOM 227 C THR A 17 3.912 2.325 -6.566 1.00 0.00 C ATOM 228 O THR A 17 4.744 1.923 -7.354 1.00 0.00 O ATOM 229 CB THR A 17 4.888 3.560 -4.605 1.00 0.00 C ATOM 230 OG1 THR A 17 4.072 3.072 -3.549 1.00 0.00 O ATOM 231 CG2 THR A 17 5.447 4.931 -4.229 1.00 0.00 C ATOM 0 H THR A 17 2.429 3.850 -4.495 1.00 0.00 H new ATOM 0 HA THR A 17 4.509 4.355 -6.601 1.00 0.00 H new ATOM 0 HB THR A 17 5.714 2.869 -4.776 1.00 0.00 H new ATOM 0 HG1 THR A 17 4.607 2.992 -2.732 1.00 0.00 H new ATOM 0 HG21 THR A 17 6.045 4.844 -3.322 1.00 0.00 H new ATOM 0 HG22 THR A 17 6.072 5.304 -5.040 1.00 0.00 H new ATOM 0 HG23 THR A 17 4.624 5.625 -4.056 1.00 0.00 H new ATOM 239 N GLY A 18 2.862 1.624 -6.268 1.00 0.00 N ATOM 240 CA GLY A 18 2.646 0.288 -6.896 1.00 0.00 C ATOM 241 C GLY A 18 2.293 -0.732 -5.812 1.00 0.00 C ATOM 242 O GLY A 18 1.165 -0.815 -5.370 1.00 0.00 O ATOM 0 H GLY A 18 2.137 1.916 -5.613 1.00 0.00 H new ATOM 0 HA2 GLY A 18 1.844 0.345 -7.632 1.00 0.00 H new ATOM 0 HA3 GLY A 18 3.544 -0.026 -7.427 1.00 0.00 H new ATOM 246 N SER A 19 3.251 -1.502 -5.374 1.00 0.00 N ATOM 247 CA SER A 19 2.963 -2.508 -4.312 1.00 0.00 C ATOM 248 C SER A 19 2.951 -1.823 -2.944 1.00 0.00 C ATOM 249 O SER A 19 3.851 -1.081 -2.606 1.00 0.00 O ATOM 250 CB SER A 19 4.109 -3.514 -4.392 1.00 0.00 C ATOM 251 OG SER A 19 5.343 -2.813 -4.478 1.00 0.00 O ATOM 0 H SER A 19 4.216 -1.479 -5.703 1.00 0.00 H new ATOM 0 HA SER A 19 1.994 -2.988 -4.446 1.00 0.00 H new ATOM 0 HB2 SER A 19 4.104 -4.159 -3.513 1.00 0.00 H new ATOM 0 HB3 SER A 19 3.982 -4.159 -5.262 1.00 0.00 H new ATOM 0 HG SER A 19 5.283 -1.980 -3.965 1.00 0.00 H new ATOM 257 N CYS A 20 1.935 -2.054 -2.159 1.00 0.00 N ATOM 258 CA CYS A 20 1.866 -1.411 -0.834 1.00 0.00 C ATOM 259 C CYS A 20 2.651 -2.216 0.207 1.00 0.00 C ATOM 260 O CYS A 20 2.671 -3.430 0.182 1.00 0.00 O ATOM 261 CB CYS A 20 0.387 -1.394 -0.491 1.00 0.00 C ATOM 262 SG CYS A 20 -0.032 0.188 0.269 1.00 0.00 S ATOM 0 H CYS A 20 1.150 -2.664 -2.387 1.00 0.00 H new ATOM 0 HA CYS A 20 2.302 -0.412 -0.841 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -0.208 -1.547 -1.391 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.151 -2.211 0.190 1.00 0.00 H new ATOM 267 N ARG A 21 3.289 -1.546 1.130 1.00 0.00 N ATOM 268 CA ARG A 21 4.060 -2.265 2.181 1.00 0.00 C ATOM 269 C ARG A 21 3.117 -3.154 2.993 1.00 0.00 C ATOM 270 O ARG A 21 1.912 -3.037 2.901 1.00 0.00 O ATOM 271 CB ARG A 21 4.651 -1.161 3.061 1.00 0.00 C ATOM 272 CG ARG A 21 6.008 -1.609 3.604 1.00 0.00 C ATOM 273 CD ARG A 21 6.430 -0.685 4.749 1.00 0.00 C ATOM 274 NE ARG A 21 5.613 -1.121 5.914 1.00 0.00 N ATOM 275 CZ ARG A 21 5.854 -0.632 7.100 1.00 0.00 C ATOM 276 NH1 ARG A 21 6.971 0.004 7.328 1.00 0.00 N ATOM 277 NH2 ARG A 21 4.980 -0.780 8.057 1.00 0.00 N ATOM 0 H ARG A 21 3.308 -0.529 1.200 1.00 0.00 H new ATOM 0 HA ARG A 21 4.835 -2.910 1.767 1.00 0.00 H new ATOM 0 HB2 ARG A 21 4.764 -0.243 2.484 1.00 0.00 H new ATOM 0 HB3 ARG A 21 3.974 -0.938 3.885 1.00 0.00 H new ATOM 0 HG2 ARG A 21 5.949 -2.639 3.957 1.00 0.00 H new ATOM 0 HG3 ARG A 21 6.755 -1.586 2.810 1.00 0.00 H new ATOM 0 HD2 ARG A 21 7.496 -0.776 4.958 1.00 0.00 H new ATOM 0 HD3 ARG A 21 6.242 0.360 4.503 1.00 0.00 H new ATOM 0 HE ARG A 21 4.865 -1.802 5.786 1.00 0.00 H new ATOM 0 HH11 ARG A 21 7.655 0.119 6.580 1.00 0.00 H new ATOM 0 HH12 ARG A 21 7.160 0.386 8.254 1.00 0.00 H new ATOM 0 HH21 ARG A 21 4.108 -1.278 7.879 1.00 0.00 H new ATOM 0 HH22 ARG A 21 5.169 -0.398 8.984 1.00 0.00 H new ATOM 291 N SER A 22 3.651 -4.040 3.785 1.00 0.00 N ATOM 292 CA SER A 22 2.791 -4.939 4.597 1.00 0.00 C ATOM 293 C SER A 22 2.018 -4.139 5.651 1.00 0.00 C ATOM 294 O SER A 22 2.088 -4.420 6.831 1.00 0.00 O ATOM 295 CB SER A 22 3.761 -5.911 5.267 1.00 0.00 C ATOM 296 OG SER A 22 3.059 -6.693 6.226 1.00 0.00 O ATOM 0 H SER A 22 4.654 -4.180 3.904 1.00 0.00 H new ATOM 0 HA SER A 22 2.047 -5.454 3.989 1.00 0.00 H new ATOM 0 HB2 SER A 22 4.219 -6.558 4.519 1.00 0.00 H new ATOM 0 HB3 SER A 22 4.568 -5.361 5.751 1.00 0.00 H new ATOM 0 HG SER A 22 2.655 -6.103 6.896 1.00 0.00 H new ATOM 302 N GLY A 23 1.279 -3.150 5.233 1.00 0.00 N ATOM 303 CA GLY A 23 0.501 -2.339 6.208 1.00 0.00 C ATOM 304 C GLY A 23 0.533 -0.863 5.807 1.00 0.00 C ATOM 305 O GLY A 23 -0.136 -0.042 6.399 1.00 0.00 O ATOM 0 H GLY A 23 1.181 -2.869 4.258 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -0.530 -2.691 6.246 1.00 0.00 H new ATOM 0 HA3 GLY A 23 0.916 -2.461 7.208 1.00 0.00 H new ATOM 309 N LYS A 24 1.298 -0.512 4.806 1.00 0.00 N ATOM 310 CA LYS A 24 1.355 0.917 4.388 1.00 0.00 C ATOM 311 C LYS A 24 1.760 1.033 2.923 1.00 0.00 C ATOM 312 O LYS A 24 1.886 0.056 2.218 1.00 0.00 O ATOM 313 CB LYS A 24 2.424 1.556 5.263 1.00 0.00 C ATOM 314 CG LYS A 24 1.800 2.667 6.108 1.00 0.00 C ATOM 315 CD LYS A 24 2.389 2.625 7.520 1.00 0.00 C ATOM 316 CE LYS A 24 3.649 3.492 7.575 1.00 0.00 C ATOM 317 NZ LYS A 24 4.761 2.580 7.183 1.00 0.00 N ATOM 0 H LYS A 24 1.881 -1.149 4.264 1.00 0.00 H new ATOM 0 HA LYS A 24 0.384 1.401 4.498 1.00 0.00 H new ATOM 0 HB2 LYS A 24 2.876 0.804 5.910 1.00 0.00 H new ATOM 0 HB3 LYS A 24 3.222 1.963 4.641 1.00 0.00 H new ATOM 0 HG2 LYS A 24 1.992 3.638 5.651 1.00 0.00 H new ATOM 0 HG3 LYS A 24 0.718 2.543 6.150 1.00 0.00 H new ATOM 0 HD2 LYS A 24 1.656 2.985 8.242 1.00 0.00 H new ATOM 0 HD3 LYS A 24 2.629 1.598 7.795 1.00 0.00 H new ATOM 0 HE2 LYS A 24 3.575 4.340 6.894 1.00 0.00 H new ATOM 0 HE3 LYS A 24 3.805 3.899 8.574 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 5.551 2.688 7.851 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 4.425 1.596 7.200 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 5.084 2.819 6.224 1.00 0.00 H new ATOM 331 N CYS A 25 1.981 2.228 2.470 1.00 0.00 N ATOM 332 CA CYS A 25 2.381 2.429 1.049 1.00 0.00 C ATOM 333 C CYS A 25 3.882 2.712 0.948 1.00 0.00 C ATOM 334 O CYS A 25 4.451 2.427 -0.093 1.00 0.00 O ATOM 335 CB CYS A 25 1.567 3.626 0.583 1.00 0.00 C ATOM 336 SG CYS A 25 0.450 3.121 -0.748 1.00 0.00 S ATOM 337 OXT CYS A 25 4.438 3.209 1.913 1.00 0.00 O ATOM 0 H CYS A 25 1.903 3.082 3.022 1.00 0.00 H new ATOM 0 HA CYS A 25 2.195 1.547 0.436 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.995 4.036 1.416 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.231 4.416 0.233 1.00 0.00 H new