USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 237 hydrogens (5 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 8 SEP H2 : A 8 SEP N : A 7 VAL C :(H bumps) USER MOD Set 1.1: A 15 SER OG : rot -99:sc= 1.01 USER MOD Set 1.2: A 17 ASN : amide:sc= 0.613 K(o=1.6,f=-1.1!) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 176:sc= 0.0123 (180deg=0.0117) USER MOD Single : A 3 SER OG : rot -60:sc= 0.132 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 6 CYS SG : rot 180:sc= -0.0664 USER MOD Single : A 9 SER OG : rot 83:sc= 0.949 USER MOD Single : A 10 TYR OH : rot 30:sc= -0.189 USER MOD Single : A 14 LYS NZ :NH3+ 158:sc= 0.938 (180deg=-0.0319) USER MOD Single : A 18 LYS NZ :NH3+ 154:sc= 1.19 (180deg=1.1) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 159:sc= 2.13 (180deg=1.79) USER MOD Single : A 23 THR OG1 : rot -37:sc= 0.108 USER MOD Single : A 24 CYS SG : rot 180:sc= -0.247 USER MOD Single : A 26 LYS NZ :NH3+ 145:sc= 0.967 (180deg=-0.742) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -9.248 5.135 11.545 1.00 2.83 N ATOM 2 CA MET A 1 -7.909 5.286 10.895 1.00 2.27 C ATOM 3 C MET A 1 -7.466 6.757 10.921 1.00 2.14 C ATOM 4 O MET A 1 -8.276 7.645 11.101 1.00 2.40 O ATOM 5 CB MET A 1 -8.105 4.809 9.450 1.00 2.41 C ATOM 6 CG MET A 1 -7.333 3.506 9.228 1.00 2.52 C ATOM 7 SD MET A 1 -8.011 2.210 10.294 1.00 3.24 S ATOM 8 CE MET A 1 -6.867 0.894 9.810 1.00 3.70 C ATOM 0 H1 MET A 1 -9.566 4.148 11.460 1.00 2.83 H new ATOM 0 H2 MET A 1 -9.177 5.391 12.551 1.00 2.83 H new ATOM 0 H3 MET A 1 -9.934 5.761 11.076 1.00 2.83 H new ATOM 0 HA MET A 1 -7.138 4.713 11.410 1.00 2.27 H new ATOM 0 HB2 MET A 1 -9.165 4.654 9.249 1.00 2.41 H new ATOM 0 HB3 MET A 1 -7.757 5.572 8.754 1.00 2.41 H new ATOM 0 HG2 MET A 1 -7.402 3.204 8.183 1.00 2.52 H new ATOM 0 HG3 MET A 1 -6.276 3.656 9.448 1.00 2.52 H new ATOM 0 HE1 MET A 1 -7.108 -0.017 10.358 1.00 3.70 H new ATOM 0 HE2 MET A 1 -6.958 0.709 8.740 1.00 3.70 H new ATOM 0 HE3 MET A 1 -5.846 1.197 10.041 1.00 3.70 H new ATOM 20 N ILE A 2 -6.187 7.007 10.739 1.00 1.95 N ATOM 21 CA ILE A 2 -5.657 8.417 10.746 1.00 2.11 C ATOM 22 C ILE A 2 -6.008 9.123 12.069 1.00 2.40 C ATOM 23 O ILE A 2 -7.053 9.734 12.202 1.00 2.76 O ATOM 24 CB ILE A 2 -6.321 9.115 9.549 1.00 2.26 C ATOM 25 CG1 ILE A 2 -5.951 8.381 8.254 1.00 2.05 C ATOM 26 CG2 ILE A 2 -5.826 10.562 9.459 1.00 2.65 C ATOM 27 CD1 ILE A 2 -7.221 8.074 7.457 1.00 2.34 C ATOM 0 H ILE A 2 -5.480 6.289 10.584 1.00 1.95 H new ATOM 0 HA ILE A 2 -4.570 8.442 10.665 1.00 2.11 H new ATOM 0 HB ILE A 2 -7.403 9.102 9.684 1.00 2.26 H new ATOM 0 HG12 ILE A 2 -5.274 8.993 7.658 1.00 2.05 H new ATOM 0 HG13 ILE A 2 -5.423 7.456 8.486 1.00 2.05 H new ATOM 0 HG21 ILE A 2 -6.298 11.056 8.609 1.00 2.65 H new ATOM 0 HG22 ILE A 2 -6.083 11.092 10.376 1.00 2.65 H new ATOM 0 HG23 ILE A 2 -4.744 10.569 9.328 1.00 2.65 H new ATOM 0 HD11 ILE A 2 -6.956 7.553 6.537 1.00 2.34 H new ATOM 0 HD12 ILE A 2 -7.882 7.445 8.053 1.00 2.34 H new ATOM 0 HD13 ILE A 2 -7.731 9.006 7.212 1.00 2.34 H new ATOM 39 N SER A 3 -5.140 9.041 13.048 1.00 2.38 N ATOM 40 CA SER A 3 -5.421 9.703 14.362 1.00 2.74 C ATOM 41 C SER A 3 -4.114 10.133 15.049 1.00 2.14 C ATOM 42 O SER A 3 -3.835 9.737 16.167 1.00 2.23 O ATOM 43 CB SER A 3 -6.142 8.634 15.189 1.00 3.36 C ATOM 44 OG SER A 3 -6.636 9.221 16.387 1.00 3.90 O ATOM 0 H SER A 3 -4.250 8.545 12.995 1.00 2.38 H new ATOM 0 HA SER A 3 -6.017 10.608 14.247 1.00 2.74 H new ATOM 0 HB2 SER A 3 -6.963 8.206 14.614 1.00 3.36 H new ATOM 0 HB3 SER A 3 -5.459 7.818 15.425 1.00 3.36 H new ATOM 0 HG SER A 3 -5.888 9.582 16.907 1.00 3.90 H new ATOM 50 N SER A 4 -3.313 10.944 14.385 1.00 1.72 N ATOM 51 CA SER A 4 -2.011 11.427 14.971 1.00 1.51 C ATOM 52 C SER A 4 -0.984 10.289 15.064 1.00 1.55 C ATOM 53 O SER A 4 0.106 10.386 14.535 1.00 1.80 O ATOM 54 CB SER A 4 -2.348 11.978 16.363 1.00 1.75 C ATOM 55 OG SER A 4 -1.713 13.239 16.533 1.00 2.18 O ATOM 0 H SER A 4 -3.509 11.297 13.448 1.00 1.72 H new ATOM 0 HA SER A 4 -1.559 12.192 14.340 1.00 1.51 H new ATOM 0 HB2 SER A 4 -3.427 12.083 16.474 1.00 1.75 H new ATOM 0 HB3 SER A 4 -2.014 11.283 17.133 1.00 1.75 H new ATOM 0 HG SER A 4 -1.927 13.596 17.420 1.00 2.18 H new ATOM 61 N VAL A 5 -1.324 9.216 15.727 1.00 1.85 N ATOM 62 CA VAL A 5 -0.371 8.065 15.854 1.00 2.41 C ATOM 63 C VAL A 5 -0.443 7.164 14.611 1.00 2.71 C ATOM 64 O VAL A 5 0.495 6.462 14.288 1.00 3.30 O ATOM 65 CB VAL A 5 -0.818 7.312 17.116 1.00 2.94 C ATOM 66 CG1 VAL A 5 -2.107 6.530 16.840 1.00 3.36 C ATOM 67 CG2 VAL A 5 0.282 6.339 17.545 1.00 3.53 C ATOM 0 H VAL A 5 -2.223 9.083 16.189 1.00 1.85 H new ATOM 0 HA VAL A 5 0.665 8.394 15.931 1.00 2.41 H new ATOM 0 HB VAL A 5 -1.004 8.035 17.911 1.00 2.94 H new ATOM 0 HG11 VAL A 5 -2.412 6.001 17.743 1.00 3.36 H new ATOM 0 HG12 VAL A 5 -2.895 7.221 16.540 1.00 3.36 H new ATOM 0 HG13 VAL A 5 -1.932 5.811 16.040 1.00 3.36 H new ATOM 0 HG21 VAL A 5 -0.034 5.804 18.441 1.00 3.53 H new ATOM 0 HG22 VAL A 5 0.469 5.625 16.743 1.00 3.53 H new ATOM 0 HG23 VAL A 5 1.196 6.894 17.758 1.00 3.53 H new ATOM 77 N CYS A 6 -1.548 7.193 13.914 1.00 2.40 N ATOM 78 CA CYS A 6 -1.699 6.361 12.686 1.00 2.72 C ATOM 79 C CYS A 6 -2.124 7.251 11.512 1.00 2.25 C ATOM 80 O CYS A 6 -2.798 8.247 11.695 1.00 2.06 O ATOM 81 CB CYS A 6 -2.797 5.348 13.023 1.00 3.22 C ATOM 82 SG CYS A 6 -2.065 3.918 13.859 1.00 4.25 S ATOM 0 H CYS A 6 -2.361 7.764 14.146 1.00 2.40 H new ATOM 0 HA CYS A 6 -0.772 5.866 12.397 1.00 2.72 H new ATOM 0 HB2 CYS A 6 -3.549 5.810 13.662 1.00 3.22 H new ATOM 0 HB3 CYS A 6 -3.305 5.030 12.112 1.00 3.22 H new ATOM 0 HG CYS A 6 -2.998 3.059 14.147 1.00 4.25 H new ATOM 88 N VAL A 7 -1.730 6.903 10.315 1.00 2.15 N ATOM 89 CA VAL A 7 -2.099 7.724 9.126 1.00 1.81 C ATOM 90 C VAL A 7 -2.396 6.817 7.923 1.00 1.60 C ATOM 91 O VAL A 7 -2.346 5.604 8.012 1.00 1.65 O ATOM 92 CB VAL A 7 -0.869 8.608 8.874 1.00 2.11 C ATOM 93 CG1 VAL A 7 0.210 7.818 8.125 1.00 2.34 C ATOM 94 CG2 VAL A 7 -1.271 9.833 8.047 1.00 2.04 C ATOM 0 H VAL A 7 -1.164 6.079 10.110 1.00 2.15 H new ATOM 0 HA VAL A 7 -2.999 8.319 9.284 1.00 1.81 H new ATOM 0 HB VAL A 7 -0.469 8.932 9.835 1.00 2.11 H new ATOM 0 HG11 VAL A 7 1.076 8.457 7.953 1.00 2.34 H new ATOM 0 HG12 VAL A 7 0.508 6.955 8.720 1.00 2.34 H new ATOM 0 HG13 VAL A 7 -0.186 7.479 7.168 1.00 2.34 H new ATOM 0 HG21 VAL A 7 -0.395 10.457 7.871 1.00 2.04 H new ATOM 0 HG22 VAL A 7 -1.683 9.508 7.092 1.00 2.04 H new ATOM 0 HG23 VAL A 7 -2.022 10.407 8.589 1.00 2.04 H new HETATM 104 N SEP A 8 -2.700 7.406 6.800 1.00 1.50 N HETATM 105 CA SEP A 8 -3.002 6.602 5.573 1.00 1.36 C HETATM 106 CB SEP A 8 -3.889 7.502 4.710 1.00 1.38 C HETATM 107 OG SEP A 8 -4.954 6.723 4.154 1.00 1.52 O HETATM 108 C SEP A 8 -1.707 6.257 4.827 1.00 1.25 C HETATM 109 O SEP A 8 -1.517 5.130 4.421 1.00 1.23 O HETATM 110 P SEP A 8 -5.942 7.358 3.053 1.00 1.38 P HETATM 111 O1P SEP A 8 -6.740 8.419 3.706 1.00 1.96 O HETATM 112 O2P SEP A 8 -5.149 7.669 1.844 1.00 1.76 O HETATM 113 O3P SEP A 8 -6.922 6.128 2.710 1.00 2.02 O HETATM 0 HB3 SEP A 8 -4.294 8.317 5.310 1.00 1.38 H new HETATM 0 HB2 SEP A 8 -3.300 7.956 3.913 1.00 1.38 H new HETATM 0 HA SEP A 8 -3.491 5.658 5.815 1.00 1.36 H new HETATM 0 H SEP A 8 -3.079 8.348 6.899 1.00 1.50 H new ATOM 119 N SER A 9 -0.842 7.246 4.667 1.00 1.26 N ATOM 120 CA SER A 9 0.489 7.114 3.955 1.00 1.20 C ATOM 121 C SER A 9 0.671 8.300 3.002 1.00 1.17 C ATOM 122 O SER A 9 -0.160 9.186 2.929 1.00 1.26 O ATOM 123 CB SER A 9 0.484 5.822 3.129 1.00 1.05 C ATOM 124 OG SER A 9 0.912 4.739 3.946 1.00 1.21 O ATOM 0 H SER A 9 -1.015 8.187 5.020 1.00 1.26 H new ATOM 0 HA SER A 9 1.297 7.094 4.686 1.00 1.20 H new ATOM 0 HB2 SER A 9 -0.517 5.628 2.743 1.00 1.05 H new ATOM 0 HB3 SER A 9 1.144 5.925 2.267 1.00 1.05 H new ATOM 0 HG SER A 9 0.156 4.409 4.475 1.00 1.21 H new ATOM 130 N TYR A 10 1.756 8.316 2.279 1.00 1.13 N ATOM 131 CA TYR A 10 2.021 9.436 1.318 1.00 1.17 C ATOM 132 C TYR A 10 0.973 9.468 0.185 1.00 1.06 C ATOM 133 O TYR A 10 0.021 8.709 0.183 1.00 0.97 O ATOM 134 CB TYR A 10 3.443 9.180 0.786 1.00 1.12 C ATOM 135 CG TYR A 10 3.495 8.007 -0.178 1.00 0.84 C ATOM 136 CD1 TYR A 10 2.535 6.983 -0.140 1.00 0.69 C ATOM 137 CD2 TYR A 10 4.536 7.948 -1.108 1.00 0.78 C ATOM 138 CE1 TYR A 10 2.624 5.910 -1.033 1.00 0.50 C ATOM 139 CE2 TYR A 10 4.622 6.877 -2.002 1.00 0.59 C ATOM 140 CZ TYR A 10 3.667 5.858 -1.964 1.00 0.47 C ATOM 141 OH TYR A 10 3.754 4.800 -2.844 1.00 0.51 O ATOM 0 H TYR A 10 2.479 7.598 2.309 1.00 1.13 H new ATOM 0 HA TYR A 10 1.947 10.412 1.798 1.00 1.17 H new ATOM 0 HB2 TYR A 10 3.808 10.076 0.284 1.00 1.12 H new ATOM 0 HB3 TYR A 10 4.113 8.989 1.624 1.00 1.12 H new ATOM 0 HD1 TYR A 10 1.729 7.024 0.578 1.00 0.69 H new ATOM 0 HD2 TYR A 10 5.277 8.733 -1.136 1.00 0.78 H new ATOM 0 HE1 TYR A 10 1.887 5.121 -1.004 1.00 0.50 H new ATOM 0 HE2 TYR A 10 5.426 6.837 -2.722 1.00 0.59 H new ATOM 0 HH TYR A 10 2.855 4.459 -3.036 1.00 0.51 H new ATOM 151 N ARG A 11 1.135 10.357 -0.767 1.00 1.14 N ATOM 152 CA ARG A 11 0.147 10.471 -1.892 1.00 1.16 C ATOM 153 C ARG A 11 0.017 9.162 -2.682 1.00 0.94 C ATOM 154 O ARG A 11 -1.030 8.860 -3.224 1.00 1.05 O ATOM 155 CB ARG A 11 0.699 11.582 -2.791 1.00 1.41 C ATOM 156 CG ARG A 11 0.396 12.949 -2.167 1.00 1.69 C ATOM 157 CD ARG A 11 -0.144 13.899 -3.241 1.00 1.85 C ATOM 158 NE ARG A 11 1.065 14.401 -3.958 1.00 1.83 N ATOM 159 CZ ARG A 11 1.582 15.554 -3.643 1.00 2.01 C ATOM 160 NH1 ARG A 11 1.004 16.654 -4.032 1.00 2.22 N ATOM 161 NH2 ARG A 11 2.679 15.603 -2.943 1.00 2.08 N ATOM 0 H ARG A 11 1.914 11.014 -0.814 1.00 1.14 H new ATOM 0 HA ARG A 11 -0.852 10.689 -1.515 1.00 1.16 H new ATOM 0 HB2 ARG A 11 1.775 11.460 -2.918 1.00 1.41 H new ATOM 0 HB3 ARG A 11 0.251 11.517 -3.783 1.00 1.41 H new ATOM 0 HG2 ARG A 11 -0.334 12.840 -1.365 1.00 1.69 H new ATOM 0 HG3 ARG A 11 1.300 13.365 -1.721 1.00 1.69 H new ATOM 0 HD2 ARG A 11 -0.820 13.381 -3.922 1.00 1.85 H new ATOM 0 HD3 ARG A 11 -0.707 14.719 -2.795 1.00 1.85 H new ATOM 0 HE ARG A 11 1.488 13.839 -4.697 1.00 1.83 H new ATOM 0 HH11 ARG A 11 0.147 16.612 -4.583 1.00 2.22 H new ATOM 0 HH12 ARG A 11 1.408 17.557 -3.786 1.00 2.22 H new ATOM 0 HH21 ARG A 11 3.131 14.740 -2.643 1.00 2.08 H new ATOM 0 HH22 ARG A 11 3.086 16.505 -2.695 1.00 2.08 H new ATOM 175 N GLY A 12 1.067 8.396 -2.762 1.00 0.74 N ATOM 176 CA GLY A 12 1.017 7.111 -3.529 1.00 0.61 C ATOM 177 C GLY A 12 2.066 7.142 -4.643 1.00 0.67 C ATOM 178 O GLY A 12 1.969 6.431 -5.626 1.00 0.78 O ATOM 0 H GLY A 12 1.967 8.602 -2.328 1.00 0.74 H new ATOM 0 HA2 GLY A 12 1.204 6.269 -2.862 1.00 0.61 H new ATOM 0 HA3 GLY A 12 0.024 6.967 -3.954 1.00 0.61 H new ATOM 182 N ARG A 13 3.066 7.971 -4.492 1.00 0.78 N ATOM 183 CA ARG A 13 4.133 8.084 -5.522 1.00 0.90 C ATOM 184 C ARG A 13 5.166 6.953 -5.363 1.00 0.72 C ATOM 185 O ARG A 13 6.317 7.181 -5.033 1.00 0.74 O ATOM 186 CB ARG A 13 4.746 9.470 -5.265 1.00 1.12 C ATOM 187 CG ARG A 13 5.385 9.528 -3.872 1.00 1.09 C ATOM 188 CD ARG A 13 6.629 10.416 -3.918 1.00 1.42 C ATOM 189 NE ARG A 13 6.241 11.646 -3.173 1.00 1.74 N ATOM 190 CZ ARG A 13 7.024 12.128 -2.253 1.00 1.57 C ATOM 191 NH1 ARG A 13 7.167 11.496 -1.124 1.00 2.12 N ATOM 192 NH2 ARG A 13 7.660 13.242 -2.458 1.00 1.66 N ATOM 0 H ARG A 13 3.187 8.583 -3.685 1.00 0.78 H new ATOM 0 HA ARG A 13 3.760 7.987 -6.542 1.00 0.90 H new ATOM 0 HB2 ARG A 13 5.497 9.688 -6.025 1.00 1.12 H new ATOM 0 HB3 ARG A 13 3.975 10.236 -5.350 1.00 1.12 H new ATOM 0 HG2 ARG A 13 4.671 9.922 -3.149 1.00 1.09 H new ATOM 0 HG3 ARG A 13 5.653 8.525 -3.541 1.00 1.09 H new ATOM 0 HD2 ARG A 13 7.484 9.925 -3.454 1.00 1.42 H new ATOM 0 HD3 ARG A 13 6.913 10.647 -4.945 1.00 1.42 H new ATOM 0 HE ARG A 13 5.359 12.112 -3.385 1.00 1.74 H new ATOM 0 HH11 ARG A 13 6.665 10.623 -0.961 1.00 2.12 H new ATOM 0 HH12 ARG A 13 7.781 11.874 -0.402 1.00 2.12 H new ATOM 0 HH21 ARG A 13 7.546 13.740 -3.341 1.00 1.66 H new ATOM 0 HH22 ARG A 13 8.274 13.619 -1.736 1.00 1.66 H new ATOM 206 N LYS A 14 4.752 5.733 -5.598 1.00 0.66 N ATOM 207 CA LYS A 14 5.684 4.562 -5.466 1.00 0.67 C ATOM 208 C LYS A 14 6.745 4.556 -6.584 1.00 0.83 C ATOM 209 O LYS A 14 6.825 3.635 -7.377 1.00 1.02 O ATOM 210 CB LYS A 14 4.788 3.310 -5.545 1.00 0.81 C ATOM 211 CG LYS A 14 3.841 3.374 -6.764 1.00 1.02 C ATOM 212 CD LYS A 14 4.315 2.431 -7.883 1.00 1.19 C ATOM 213 CE LYS A 14 4.766 1.083 -7.305 1.00 1.33 C ATOM 214 NZ LYS A 14 6.253 1.075 -7.450 1.00 1.43 N ATOM 0 H LYS A 14 3.801 5.492 -5.878 1.00 0.66 H new ATOM 0 HA LYS A 14 6.240 4.602 -4.529 1.00 0.67 H new ATOM 0 HB2 LYS A 14 5.411 2.418 -5.612 1.00 0.81 H new ATOM 0 HB3 LYS A 14 4.202 3.221 -4.630 1.00 0.81 H new ATOM 0 HG2 LYS A 14 2.831 3.102 -6.458 1.00 1.02 H new ATOM 0 HG3 LYS A 14 3.796 4.396 -7.140 1.00 1.02 H new ATOM 0 HD2 LYS A 14 3.508 2.273 -8.598 1.00 1.19 H new ATOM 0 HD3 LYS A 14 5.139 2.892 -8.428 1.00 1.19 H new ATOM 0 HE2 LYS A 14 4.471 0.984 -6.260 1.00 1.33 H new ATOM 0 HE3 LYS A 14 4.313 0.251 -7.845 1.00 1.33 H new ATOM 0 HZ1 LYS A 14 6.664 0.401 -6.773 1.00 1.43 H new ATOM 0 HZ2 LYS A 14 6.506 0.791 -8.418 1.00 1.43 H new ATOM 0 HZ3 LYS A 14 6.625 2.027 -7.260 1.00 1.43 H new ATOM 228 N SER A 15 7.569 5.571 -6.639 1.00 0.83 N ATOM 229 CA SER A 15 8.636 5.632 -7.691 1.00 1.00 C ATOM 230 C SER A 15 9.636 4.478 -7.516 1.00 0.97 C ATOM 231 O SER A 15 9.960 4.088 -6.409 1.00 1.08 O ATOM 232 CB SER A 15 9.333 6.978 -7.477 1.00 1.11 C ATOM 233 OG SER A 15 10.512 7.032 -8.273 1.00 1.29 O ATOM 0 H SER A 15 7.551 6.365 -5.999 1.00 0.83 H new ATOM 0 HA SER A 15 8.221 5.540 -8.695 1.00 1.00 H new ATOM 0 HB2 SER A 15 8.662 7.794 -7.745 1.00 1.11 H new ATOM 0 HB3 SER A 15 9.585 7.106 -6.424 1.00 1.11 H new ATOM 0 HG SER A 15 11.292 6.826 -7.717 1.00 1.29 H new ATOM 239 N GLY A 16 10.126 3.934 -8.603 1.00 1.16 N ATOM 240 CA GLY A 16 11.108 2.809 -8.511 1.00 1.31 C ATOM 241 C GLY A 16 12.518 3.330 -8.799 1.00 1.26 C ATOM 242 O GLY A 16 13.193 2.852 -9.689 1.00 1.39 O ATOM 0 H GLY A 16 9.888 4.221 -9.552 1.00 1.16 H new ATOM 0 HA2 GLY A 16 11.071 2.362 -7.518 1.00 1.31 H new ATOM 0 HA3 GLY A 16 10.847 2.026 -9.223 1.00 1.31 H new ATOM 246 N ASN A 17 12.964 4.309 -8.053 1.00 1.14 N ATOM 247 CA ASN A 17 14.338 4.868 -8.282 1.00 1.15 C ATOM 248 C ASN A 17 15.386 4.091 -7.470 1.00 1.11 C ATOM 249 O ASN A 17 15.060 3.265 -6.637 1.00 1.07 O ATOM 250 CB ASN A 17 14.277 6.341 -7.844 1.00 1.16 C ATOM 251 CG ASN A 17 13.633 6.468 -6.460 1.00 1.15 C ATOM 252 OD1 ASN A 17 12.427 6.392 -6.332 1.00 1.43 O ATOM 253 ND2 ASN A 17 14.386 6.666 -5.418 1.00 1.27 N ATOM 0 H ASN A 17 12.440 4.747 -7.296 1.00 1.14 H new ATOM 0 HA ASN A 17 14.634 4.782 -9.328 1.00 1.15 H new ATOM 0 HB2 ASN A 17 15.283 6.761 -7.823 1.00 1.16 H new ATOM 0 HB3 ASN A 17 13.706 6.918 -8.571 1.00 1.16 H new ATOM 0 HD21 ASN A 17 13.964 6.757 -4.494 1.00 1.27 H new ATOM 0 HD22 ASN A 17 15.398 6.730 -5.525 1.00 1.27 H new ATOM 260 N LYS A 18 16.646 4.340 -7.728 1.00 1.22 N ATOM 261 CA LYS A 18 17.734 3.607 -7.001 1.00 1.24 C ATOM 262 C LYS A 18 17.936 4.119 -5.558 1.00 1.04 C ATOM 263 O LYS A 18 18.370 3.359 -4.711 1.00 1.02 O ATOM 264 CB LYS A 18 19.002 3.846 -7.830 1.00 1.48 C ATOM 265 CG LYS A 18 19.498 2.518 -8.415 1.00 1.72 C ATOM 266 CD LYS A 18 19.823 1.529 -7.287 1.00 1.70 C ATOM 267 CE LYS A 18 20.979 2.067 -6.433 1.00 1.71 C ATOM 268 NZ LYS A 18 20.533 1.888 -5.020 1.00 1.53 N ATOM 0 H LYS A 18 16.971 5.022 -8.413 1.00 1.22 H new ATOM 0 HA LYS A 18 17.483 2.551 -6.903 1.00 1.24 H new ATOM 0 HB2 LYS A 18 18.794 4.553 -8.633 1.00 1.48 H new ATOM 0 HB3 LYS A 18 19.777 4.291 -7.206 1.00 1.48 H new ATOM 0 HG2 LYS A 18 18.737 2.095 -9.071 1.00 1.72 H new ATOM 0 HG3 LYS A 18 20.385 2.690 -9.025 1.00 1.72 H new ATOM 0 HD2 LYS A 18 18.942 1.373 -6.664 1.00 1.70 H new ATOM 0 HD3 LYS A 18 20.091 0.560 -7.708 1.00 1.70 H new ATOM 0 HE2 LYS A 18 21.901 1.520 -6.628 1.00 1.71 H new ATOM 0 HE3 LYS A 18 21.178 3.116 -6.654 1.00 1.71 H new ATOM 0 HZ1 LYS A 18 21.365 1.803 -4.402 1.00 1.53 H new ATOM 0 HZ2 LYS A 18 19.967 2.710 -4.728 1.00 1.53 H new ATOM 0 HZ3 LYS A 18 19.956 1.026 -4.945 1.00 1.53 H new ATOM 282 N PRO A 19 17.631 5.381 -5.315 1.00 0.99 N ATOM 283 CA PRO A 19 17.825 5.893 -3.922 1.00 0.90 C ATOM 284 C PRO A 19 16.474 6.164 -3.232 1.00 0.78 C ATOM 285 O PRO A 19 15.997 7.284 -3.224 1.00 0.93 O ATOM 286 CB PRO A 19 18.609 7.190 -4.108 1.00 1.14 C ATOM 287 CG PRO A 19 18.277 7.646 -5.488 1.00 1.29 C ATOM 288 CD PRO A 19 17.998 6.414 -6.304 1.00 1.21 C ATOM 0 HA PRO A 19 18.343 5.175 -3.286 1.00 0.90 H new ATOM 0 HB2 PRO A 19 18.321 7.935 -3.366 1.00 1.14 H new ATOM 0 HB3 PRO A 19 19.680 7.024 -3.994 1.00 1.14 H new ATOM 0 HG2 PRO A 19 17.410 8.306 -5.478 1.00 1.29 H new ATOM 0 HG3 PRO A 19 19.104 8.213 -5.916 1.00 1.29 H new ATOM 0 HD2 PRO A 19 17.190 6.585 -7.015 1.00 1.21 H new ATOM 0 HD3 PRO A 19 18.873 6.116 -6.881 1.00 1.21 H new ATOM 296 N PRO A 20 15.905 5.125 -2.664 1.00 0.71 N ATOM 297 CA PRO A 20 14.599 5.315 -1.966 1.00 0.77 C ATOM 298 C PRO A 20 14.832 5.795 -0.523 1.00 0.77 C ATOM 299 O PRO A 20 14.614 5.070 0.431 1.00 0.91 O ATOM 300 CB PRO A 20 13.957 3.929 -1.993 1.00 0.99 C ATOM 301 CG PRO A 20 15.101 2.981 -2.108 1.00 1.04 C ATOM 302 CD PRO A 20 16.181 3.693 -2.877 1.00 0.87 C ATOM 0 HA PRO A 20 13.968 6.068 -2.438 1.00 0.77 H new ATOM 0 HB2 PRO A 20 13.379 3.743 -1.088 1.00 0.99 H new ATOM 0 HB3 PRO A 20 13.272 3.827 -2.835 1.00 0.99 H new ATOM 0 HG2 PRO A 20 15.459 2.686 -1.122 1.00 1.04 H new ATOM 0 HG3 PRO A 20 14.797 2.069 -2.622 1.00 1.04 H new ATOM 0 HD2 PRO A 20 17.172 3.422 -2.513 1.00 0.87 H new ATOM 0 HD3 PRO A 20 16.149 3.436 -3.936 1.00 0.87 H new ATOM 310 N SER A 21 15.278 7.015 -0.361 1.00 0.76 N ATOM 311 CA SER A 21 15.532 7.552 1.012 1.00 0.89 C ATOM 312 C SER A 21 15.447 9.082 1.010 1.00 0.83 C ATOM 313 O SER A 21 15.761 9.729 0.026 1.00 0.90 O ATOM 314 CB SER A 21 16.948 7.097 1.365 1.00 1.03 C ATOM 315 OG SER A 21 17.238 7.467 2.707 1.00 1.67 O ATOM 0 H SER A 21 15.478 7.664 -1.122 1.00 0.76 H new ATOM 0 HA SER A 21 14.797 7.194 1.733 1.00 0.89 H new ATOM 0 HB2 SER A 21 17.036 6.017 1.246 1.00 1.03 H new ATOM 0 HB3 SER A 21 17.669 7.552 0.686 1.00 1.03 H new ATOM 0 HG SER A 21 18.145 7.176 2.938 1.00 1.67 H new ATOM 321 N LYS A 22 15.034 9.668 2.106 1.00 0.91 N ATOM 322 CA LYS A 22 14.932 11.161 2.174 1.00 0.99 C ATOM 323 C LYS A 22 16.324 11.775 2.389 1.00 1.18 C ATOM 324 O LYS A 22 16.586 12.424 3.386 1.00 1.52 O ATOM 325 CB LYS A 22 14.011 11.444 3.368 1.00 1.38 C ATOM 326 CG LYS A 22 13.357 12.819 3.202 1.00 1.45 C ATOM 327 CD LYS A 22 13.842 13.758 4.312 1.00 1.84 C ATOM 328 CE LYS A 22 14.485 15.003 3.691 1.00 1.82 C ATOM 329 NZ LYS A 22 15.951 14.856 3.935 1.00 1.85 N ATOM 0 H LYS A 22 14.762 9.178 2.958 1.00 0.91 H new ATOM 0 HA LYS A 22 14.538 11.595 1.255 1.00 0.99 H new ATOM 0 HB2 LYS A 22 13.244 10.672 3.439 1.00 1.38 H new ATOM 0 HB3 LYS A 22 14.582 11.412 4.296 1.00 1.38 H new ATOM 0 HG2 LYS A 22 13.605 13.235 2.226 1.00 1.45 H new ATOM 0 HG3 LYS A 22 12.272 12.724 3.241 1.00 1.45 H new ATOM 0 HD2 LYS A 22 13.005 14.048 4.948 1.00 1.84 H new ATOM 0 HD3 LYS A 22 14.562 13.244 4.948 1.00 1.84 H new ATOM 0 HE2 LYS A 22 14.269 15.066 2.625 1.00 1.82 H new ATOM 0 HE3 LYS A 22 14.100 15.914 4.149 1.00 1.82 H new ATOM 0 HZ1 LYS A 22 16.476 15.448 3.260 1.00 1.85 H new ATOM 0 HZ2 LYS A 22 16.173 15.157 4.905 1.00 1.85 H new ATOM 0 HZ3 LYS A 22 16.226 13.861 3.809 1.00 1.85 H new ATOM 343 N THR A 23 17.216 11.573 1.452 1.00 1.17 N ATOM 344 CA THR A 23 18.599 12.138 1.584 1.00 1.58 C ATOM 345 C THR A 23 18.683 13.560 0.997 1.00 1.74 C ATOM 346 O THR A 23 19.709 14.206 1.085 1.00 2.07 O ATOM 347 CB THR A 23 19.504 11.174 0.803 1.00 1.70 C ATOM 348 OG1 THR A 23 20.866 11.460 1.096 1.00 2.16 O ATOM 349 CG2 THR A 23 19.267 11.323 -0.704 1.00 1.73 C ATOM 0 H THR A 23 17.048 11.040 0.598 1.00 1.17 H new ATOM 0 HA THR A 23 18.896 12.225 2.629 1.00 1.58 H new ATOM 0 HB THR A 23 19.268 10.152 1.099 1.00 1.70 H new ATOM 0 HG1 THR A 23 20.983 12.428 1.195 1.00 2.16 H new ATOM 0 HG21 THR A 23 19.916 10.633 -1.244 1.00 1.73 H new ATOM 0 HG22 THR A 23 18.226 11.096 -0.933 1.00 1.73 H new ATOM 0 HG23 THR A 23 19.491 12.345 -1.008 1.00 1.73 H new ATOM 357 N CYS A 24 17.622 14.052 0.402 1.00 1.58 N ATOM 358 CA CYS A 24 17.657 15.430 -0.183 1.00 1.78 C ATOM 359 C CYS A 24 17.365 16.482 0.898 1.00 1.85 C ATOM 360 O CYS A 24 16.992 16.158 2.011 1.00 1.81 O ATOM 361 CB CYS A 24 16.564 15.435 -1.259 1.00 1.70 C ATOM 362 SG CYS A 24 14.931 15.328 -0.480 1.00 2.66 S ATOM 0 H CYS A 24 16.735 13.560 0.296 1.00 1.58 H new ATOM 0 HA CYS A 24 18.635 15.675 -0.598 1.00 1.78 H new ATOM 0 HB2 CYS A 24 16.633 16.345 -1.856 1.00 1.70 H new ATOM 0 HB3 CYS A 24 16.708 14.596 -1.940 1.00 1.70 H new ATOM 0 HG CYS A 24 14.011 15.335 -1.398 1.00 2.66 H new ATOM 368 N LEU A 25 17.527 17.742 0.576 1.00 2.05 N ATOM 369 CA LEU A 25 17.257 18.819 1.582 1.00 2.16 C ATOM 370 C LEU A 25 15.811 19.324 1.448 1.00 1.96 C ATOM 371 O LEU A 25 15.556 20.514 1.430 1.00 2.14 O ATOM 372 CB LEU A 25 18.259 19.931 1.252 1.00 2.53 C ATOM 373 CG LEU A 25 19.660 19.514 1.710 1.00 2.80 C ATOM 374 CD1 LEU A 25 20.688 19.931 0.657 1.00 3.18 C ATOM 375 CD2 LEU A 25 19.988 20.203 3.036 1.00 3.10 C ATOM 0 H LEU A 25 17.834 18.072 -0.339 1.00 2.05 H new ATOM 0 HA LEU A 25 17.369 18.466 2.607 1.00 2.16 H new ATOM 0 HB2 LEU A 25 18.260 20.127 0.180 1.00 2.53 H new ATOM 0 HB3 LEU A 25 17.965 20.857 1.745 1.00 2.53 H new ATOM 0 HG LEU A 25 19.691 18.432 1.841 1.00 2.80 H new ATOM 0 HD11 LEU A 25 21.685 19.634 0.984 1.00 3.18 H new ATOM 0 HD12 LEU A 25 20.457 19.444 -0.290 1.00 3.18 H new ATOM 0 HD13 LEU A 25 20.657 21.013 0.526 1.00 3.18 H new ATOM 0 HD21 LEU A 25 20.985 19.907 3.363 1.00 3.10 H new ATOM 0 HD22 LEU A 25 19.956 21.284 2.902 1.00 3.10 H new ATOM 0 HD23 LEU A 25 19.257 19.909 3.789 1.00 3.10 H new ATOM 387 N LYS A 26 14.867 18.421 1.355 1.00 1.65 N ATOM 388 CA LYS A 26 13.433 18.822 1.222 1.00 1.51 C ATOM 389 C LYS A 26 12.542 17.875 2.033 1.00 1.25 C ATOM 390 O LYS A 26 12.797 16.688 2.113 1.00 1.11 O ATOM 391 CB LYS A 26 13.118 18.686 -0.270 1.00 1.52 C ATOM 392 CG LYS A 26 13.719 19.864 -1.040 1.00 1.90 C ATOM 393 CD LYS A 26 14.946 19.396 -1.833 1.00 2.00 C ATOM 394 CE LYS A 26 14.535 18.355 -2.887 1.00 1.87 C ATOM 395 NZ LYS A 26 13.528 19.034 -3.759 1.00 2.10 N ATOM 0 H LYS A 26 15.030 17.414 1.366 1.00 1.65 H new ATOM 0 HA LYS A 26 13.255 19.832 1.591 1.00 1.51 H new ATOM 0 HB2 LYS A 26 13.521 17.748 -0.651 1.00 1.52 H new ATOM 0 HB3 LYS A 26 12.039 18.654 -0.421 1.00 1.52 H new ATOM 0 HG2 LYS A 26 12.976 20.284 -1.717 1.00 1.90 H new ATOM 0 HG3 LYS A 26 14.003 20.656 -0.347 1.00 1.90 H new ATOM 0 HD2 LYS A 26 15.420 20.249 -2.320 1.00 2.00 H new ATOM 0 HD3 LYS A 26 15.683 18.966 -1.155 1.00 2.00 H new ATOM 0 HE2 LYS A 26 15.396 18.026 -3.468 1.00 1.87 H new ATOM 0 HE3 LYS A 26 14.110 17.468 -2.416 1.00 1.87 H new ATOM 0 HZ1 LYS A 26 13.637 18.702 -4.739 1.00 2.10 H new ATOM 0 HZ2 LYS A 26 12.570 18.810 -3.422 1.00 2.10 H new ATOM 0 HZ3 LYS A 26 13.676 20.063 -3.724 1.00 2.10 H new ATOM 409 N GLU A 27 11.495 18.388 2.621 1.00 1.31 N ATOM 410 CA GLU A 27 10.575 17.516 3.420 1.00 1.30 C ATOM 411 C GLU A 27 9.404 17.032 2.547 1.00 1.08 C ATOM 412 O GLU A 27 8.272 16.955 2.992 1.00 1.16 O ATOM 413 CB GLU A 27 10.076 18.401 4.575 1.00 1.60 C ATOM 414 CG GLU A 27 9.311 19.615 4.025 1.00 1.53 C ATOM 415 CD GLU A 27 10.191 20.863 4.118 1.00 1.79 C ATOM 416 OE1 GLU A 27 10.160 21.511 5.150 1.00 2.08 O ATOM 417 OE2 GLU A 27 10.884 21.146 3.153 1.00 1.81 O ATOM 0 H GLU A 27 11.234 19.373 2.585 1.00 1.31 H new ATOM 0 HA GLU A 27 11.075 16.622 3.791 1.00 1.30 H new ATOM 0 HB2 GLU A 27 9.428 17.821 5.232 1.00 1.60 H new ATOM 0 HB3 GLU A 27 10.921 18.737 5.176 1.00 1.60 H new ATOM 0 HG2 GLU A 27 9.024 19.437 2.989 1.00 1.53 H new ATOM 0 HG3 GLU A 27 8.391 19.764 4.590 1.00 1.53 H new ATOM 424 N GLU A 28 9.670 16.700 1.305 1.00 0.94 N ATOM 425 CA GLU A 28 8.583 16.221 0.394 1.00 0.98 C ATOM 426 C GLU A 28 8.205 14.768 0.724 1.00 1.15 C ATOM 427 O GLU A 28 8.508 13.849 -0.020 1.00 1.43 O ATOM 428 CB GLU A 28 9.174 16.326 -1.017 1.00 1.11 C ATOM 429 CG GLU A 28 9.451 17.796 -1.350 1.00 1.24 C ATOM 430 CD GLU A 28 10.015 17.910 -2.768 1.00 1.64 C ATOM 431 OE1 GLU A 28 9.301 17.581 -3.701 1.00 2.01 O ATOM 432 OE2 GLU A 28 11.155 18.329 -2.896 1.00 1.82 O ATOM 0 H GLU A 28 10.597 16.741 0.882 1.00 0.94 H new ATOM 0 HA GLU A 28 7.670 16.808 0.496 1.00 0.98 H new ATOM 0 HB2 GLU A 28 10.096 15.748 -1.080 1.00 1.11 H new ATOM 0 HB3 GLU A 28 8.482 15.902 -1.745 1.00 1.11 H new ATOM 0 HG2 GLU A 28 8.532 18.376 -1.267 1.00 1.24 H new ATOM 0 HG3 GLU A 28 10.158 18.214 -0.633 1.00 1.24 H new ATOM 439 N MET A 29 7.539 14.557 1.831 1.00 1.16 N ATOM 440 CA MET A 29 7.132 13.170 2.216 1.00 1.50 C ATOM 441 C MET A 29 5.675 12.905 1.799 1.00 1.63 C ATOM 442 O MET A 29 4.904 12.321 2.538 1.00 1.87 O ATOM 443 CB MET A 29 7.281 13.125 3.741 1.00 1.62 C ATOM 444 CG MET A 29 7.356 11.668 4.210 1.00 1.99 C ATOM 445 SD MET A 29 8.984 11.349 4.934 1.00 3.00 S ATOM 446 CE MET A 29 8.489 11.470 6.670 1.00 3.44 C ATOM 0 H MET A 29 7.259 15.286 2.487 1.00 1.16 H new ATOM 0 HA MET A 29 7.739 12.408 1.726 1.00 1.50 H new ATOM 0 HB2 MET A 29 8.180 13.661 4.044 1.00 1.62 H new ATOM 0 HB3 MET A 29 6.436 13.626 4.214 1.00 1.62 H new ATOM 0 HG2 MET A 29 6.575 11.471 4.944 1.00 1.99 H new ATOM 0 HG3 MET A 29 7.182 10.995 3.370 1.00 1.99 H new ATOM 0 HE1 MET A 29 9.357 11.303 7.308 1.00 3.44 H new ATOM 0 HE2 MET A 29 8.081 12.462 6.864 1.00 3.44 H new ATOM 0 HE3 MET A 29 7.730 10.718 6.885 1.00 3.44 H new ATOM 456 N ALA A 30 5.294 13.328 0.617 1.00 1.56 N ATOM 457 CA ALA A 30 3.892 13.103 0.149 1.00 1.75 C ATOM 458 C ALA A 30 3.888 12.613 -1.307 1.00 1.62 C ATOM 459 O ALA A 30 4.104 13.424 -2.196 1.00 1.69 O ATOM 460 CB ALA A 30 3.211 14.469 0.275 1.00 2.00 C ATOM 461 OXT ALA A 30 3.672 11.431 -1.509 1.00 1.59 O ATOM 0 H ALA A 30 5.896 13.820 -0.044 1.00 1.56 H new ATOM 0 HA ALA A 30 3.375 12.340 0.731 1.00 1.75 H new ATOM 0 HB1 ALA A 30 2.174 14.390 -0.050 1.00 2.00 H new ATOM 0 HB2 ALA A 30 3.241 14.796 1.314 1.00 2.00 H new ATOM 0 HB3 ALA A 30 3.733 15.195 -0.349 1.00 2.00 H new TER 467 ALA A 30