USER MOD reduce.3.24.130724 H: found=0, std=0, add=160, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 160 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 GLU N :NH3+ -173:sc= 0 (180deg=-0.074) USER MOD Single : A 2 ASN : amide:sc= -0.214 K(o=-0.21,f=-4.9!) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl -164:sc= 0 (180deg=-0.432) USER MOD Single : A 14 THR OG1 : rot 121:sc= 1.23 USER MOD Single : A 20 LYS NZ :NH3+ -167:sc= -0.0152 (180deg=-0.189) USER MOD Single : A 22 THR OG1 : rot 44:sc= 0.418 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -7.640 -7.088 11.706 1.00 11.60 N ATOM 2 CA GLU A 1 -7.046 -5.766 12.019 1.00 11.12 C ATOM 3 C GLU A 1 -6.441 -5.134 10.772 1.00 10.17 C ATOM 4 O GLU A 1 -7.074 -4.306 10.119 1.00 9.99 O ATOM 5 CB GLU A 1 -5.967 -5.888 13.097 1.00 11.49 C ATOM 6 CG GLU A 1 -6.476 -6.430 14.422 1.00 12.20 C ATOM 7 CD GLU A 1 -5.402 -6.443 15.489 1.00 12.80 C ATOM 8 OE1 GLU A 1 -4.541 -7.345 15.458 1.00 13.17 O ATOM 9 OE2 GLU A 1 -5.413 -5.547 16.359 1.00 13.04 O ATOM 0 H1 GLU A 1 -8.149 -7.446 12.539 1.00 11.60 H new ATOM 0 H2 GLU A 1 -8.303 -6.991 10.911 1.00 11.60 H new ATOM 0 H3 GLU A 1 -6.885 -7.755 11.448 1.00 11.60 H new ATOM 0 HA GLU A 1 -7.849 -5.129 12.391 1.00 11.12 H new ATOM 0 HB2 GLU A 1 -5.174 -6.539 12.730 1.00 11.49 H new ATOM 0 HB3 GLU A 1 -5.522 -4.907 13.264 1.00 11.49 H new ATOM 0 HG2 GLU A 1 -7.315 -5.823 14.762 1.00 12.20 H new ATOM 0 HG3 GLU A 1 -6.853 -7.442 14.277 1.00 12.20 H new ATOM 18 N ASN A 2 -5.223 -5.538 10.430 1.00 9.79 N ATOM 19 CA ASN A 2 -4.510 -4.932 9.314 1.00 9.09 C ATOM 20 C ASN A 2 -4.628 -5.809 8.079 1.00 8.28 C ATOM 21 O ASN A 2 -4.369 -7.011 8.131 1.00 8.23 O ATOM 22 CB ASN A 2 -3.037 -4.719 9.672 1.00 9.48 C ATOM 23 CG ASN A 2 -2.316 -3.782 8.719 1.00 9.96 C ATOM 24 OD1 ASN A 2 -2.652 -3.676 7.541 1.00 10.30 O ATOM 25 ND2 ASN A 2 -1.304 -3.097 9.233 1.00 10.22 N ATOM 0 H ASN A 2 -4.711 -6.280 10.908 1.00 9.79 H new ATOM 0 HA ASN A 2 -4.959 -3.962 9.101 1.00 9.09 H new ATOM 0 HB2 ASN A 2 -2.971 -4.319 10.684 1.00 9.48 H new ATOM 0 HB3 ASN A 2 -2.528 -5.683 9.677 1.00 9.48 H new ATOM 0 HD21 ASN A 2 -0.773 -2.454 8.646 1.00 10.22 H new ATOM 0 HD22 ASN A 2 -1.056 -3.213 10.216 1.00 10.22 H new ATOM 32 N PHE A 3 -5.025 -5.204 6.973 1.00 7.89 N ATOM 33 CA PHE A 3 -5.201 -5.931 5.729 1.00 7.36 C ATOM 34 C PHE A 3 -4.292 -5.367 4.646 1.00 6.81 C ATOM 35 O PHE A 3 -4.066 -4.156 4.582 1.00 6.66 O ATOM 36 CB PHE A 3 -6.658 -5.863 5.261 1.00 7.75 C ATOM 37 CG PHE A 3 -7.651 -6.389 6.262 1.00 7.91 C ATOM 38 CD1 PHE A 3 -7.778 -7.753 6.475 1.00 8.28 C ATOM 39 CD2 PHE A 3 -8.457 -5.524 6.990 1.00 8.01 C ATOM 40 CE1 PHE A 3 -8.687 -8.245 7.392 1.00 8.77 C ATOM 41 CE2 PHE A 3 -9.369 -6.012 7.907 1.00 8.52 C ATOM 42 CZ PHE A 3 -9.492 -7.352 8.112 1.00 8.91 C ATOM 0 H PHE A 3 -5.232 -4.207 6.912 1.00 7.89 H new ATOM 0 HA PHE A 3 -4.936 -6.973 5.911 1.00 7.36 H new ATOM 0 HB2 PHE A 3 -6.906 -4.827 5.030 1.00 7.75 H new ATOM 0 HB3 PHE A 3 -6.758 -6.429 4.335 1.00 7.75 H new ATOM 0 HD1 PHE A 3 -7.159 -8.440 5.917 1.00 8.28 H new ATOM 0 HD2 PHE A 3 -8.370 -4.458 6.838 1.00 8.01 H new ATOM 0 HE1 PHE A 3 -8.776 -9.309 7.553 1.00 8.77 H new ATOM 0 HE2 PHE A 3 -9.988 -5.325 8.465 1.00 8.52 H new ATOM 0 HZ PHE A 3 -10.209 -7.726 8.828 1.00 8.91 H new ATOM 52 N SER A 4 -3.771 -6.241 3.796 1.00 6.81 N ATOM 53 CA SER A 4 -2.936 -5.816 2.686 1.00 6.63 C ATOM 54 C SER A 4 -3.811 -5.329 1.533 1.00 5.79 C ATOM 55 O SER A 4 -3.855 -5.936 0.462 1.00 6.10 O ATOM 56 CB SER A 4 -2.031 -6.966 2.236 1.00 7.34 C ATOM 57 OG SER A 4 -1.295 -7.486 3.334 1.00 7.79 O ATOM 0 H SER A 4 -3.913 -7.249 3.856 1.00 6.81 H new ATOM 0 HA SER A 4 -2.302 -4.991 3.010 1.00 6.63 H new ATOM 0 HB2 SER A 4 -2.634 -7.756 1.789 1.00 7.34 H new ATOM 0 HB3 SER A 4 -1.345 -6.615 1.466 1.00 7.34 H new ATOM 0 HG SER A 4 -0.724 -8.221 3.027 1.00 7.79 H new ATOM 63 N GLY A 5 -4.520 -4.231 1.770 1.00 5.02 N ATOM 64 CA GLY A 5 -5.450 -3.714 0.786 1.00 4.49 C ATOM 65 C GLY A 5 -4.774 -2.849 -0.257 1.00 3.66 C ATOM 66 O GLY A 5 -5.059 -1.656 -0.365 1.00 3.88 O ATOM 0 H GLY A 5 -4.466 -3.688 2.632 1.00 5.02 H new ATOM 0 HA2 GLY A 5 -5.951 -4.547 0.293 1.00 4.49 H new ATOM 0 HA3 GLY A 5 -6.221 -3.132 1.291 1.00 4.49 H new ATOM 70 N GLY A 6 -3.885 -3.454 -1.028 1.00 3.16 N ATOM 71 CA GLY A 6 -3.204 -2.740 -2.088 1.00 2.80 C ATOM 72 C GLY A 6 -1.742 -3.111 -2.160 1.00 2.11 C ATOM 73 O GLY A 6 -1.221 -3.418 -3.229 1.00 2.32 O ATOM 0 H GLY A 6 -3.621 -4.435 -0.938 1.00 3.16 H new ATOM 0 HA2 GLY A 6 -3.683 -2.961 -3.042 1.00 2.80 H new ATOM 0 HA3 GLY A 6 -3.300 -1.667 -1.924 1.00 2.80 H new ATOM 77 N CYS A 7 -1.084 -3.091 -1.018 1.00 1.51 N ATOM 78 CA CYS A 7 0.323 -3.440 -0.943 1.00 0.90 C ATOM 79 C CYS A 7 0.525 -4.605 0.015 1.00 0.62 C ATOM 80 O CYS A 7 -0.166 -4.712 1.028 1.00 0.62 O ATOM 81 CB CYS A 7 1.146 -2.225 -0.504 1.00 0.59 C ATOM 82 SG CYS A 7 1.264 -0.918 -1.774 1.00 1.06 S ATOM 0 H CYS A 7 -1.503 -2.835 -0.124 1.00 1.51 H new ATOM 0 HA CYS A 7 0.665 -3.747 -1.931 1.00 0.90 H new ATOM 0 HB2 CYS A 7 0.702 -1.804 0.398 1.00 0.59 H new ATOM 0 HB3 CYS A 7 2.151 -2.554 -0.240 1.00 0.59 H new ATOM 87 N VAL A 8 1.459 -5.486 -0.329 1.00 0.55 N ATOM 88 CA VAL A 8 1.756 -6.665 0.475 1.00 0.45 C ATOM 89 C VAL A 8 2.455 -6.249 1.773 1.00 0.31 C ATOM 90 O VAL A 8 2.851 -5.095 1.922 1.00 0.30 O ATOM 91 CB VAL A 8 2.665 -7.639 -0.320 1.00 0.65 C ATOM 92 CG1 VAL A 8 2.760 -8.999 0.346 1.00 0.82 C ATOM 93 CG2 VAL A 8 2.160 -7.788 -1.746 1.00 0.76 C ATOM 0 H VAL A 8 2.029 -5.403 -1.170 1.00 0.55 H new ATOM 0 HA VAL A 8 0.821 -7.170 0.717 1.00 0.45 H new ATOM 0 HB VAL A 8 3.667 -7.210 -0.336 1.00 0.65 H new ATOM 0 HG11 VAL A 8 3.406 -9.649 -0.244 1.00 0.82 H new ATOM 0 HG12 VAL A 8 3.176 -8.886 1.347 1.00 0.82 H new ATOM 0 HG13 VAL A 8 1.766 -9.441 0.414 1.00 0.82 H new ATOM 0 HG21 VAL A 8 2.808 -8.474 -2.292 1.00 0.76 H new ATOM 0 HG22 VAL A 8 1.144 -8.181 -1.733 1.00 0.76 H new ATOM 0 HG23 VAL A 8 2.166 -6.815 -2.238 1.00 0.76 H new ATOM 103 N ALA A 9 2.598 -7.185 2.708 1.00 0.32 N ATOM 104 CA ALA A 9 3.332 -6.941 3.949 1.00 0.34 C ATOM 105 C ALA A 9 4.772 -6.534 3.652 1.00 0.30 C ATOM 106 O ALA A 9 5.394 -5.798 4.416 1.00 0.36 O ATOM 107 CB ALA A 9 3.304 -8.178 4.835 1.00 0.48 C ATOM 0 H ALA A 9 2.213 -8.126 2.629 1.00 0.32 H new ATOM 0 HA ALA A 9 2.845 -6.122 4.479 1.00 0.34 H new ATOM 0 HB1 ALA A 9 3.855 -7.980 5.754 1.00 0.48 H new ATOM 0 HB2 ALA A 9 2.271 -8.429 5.078 1.00 0.48 H new ATOM 0 HB3 ALA A 9 3.766 -9.013 4.308 1.00 0.48 H new ATOM 113 N GLY A 10 5.289 -7.017 2.525 1.00 0.27 N ATOM 114 CA GLY A 10 6.605 -6.613 2.068 1.00 0.28 C ATOM 115 C GLY A 10 6.535 -5.399 1.170 1.00 0.19 C ATOM 116 O GLY A 10 7.313 -5.264 0.228 1.00 0.24 O ATOM 0 H GLY A 10 4.815 -7.685 1.918 1.00 0.27 H new ATOM 0 HA2 GLY A 10 7.238 -6.394 2.928 1.00 0.28 H new ATOM 0 HA3 GLY A 10 7.073 -7.438 1.530 1.00 0.28 H new ATOM 120 N TYR A 11 5.568 -4.541 1.451 1.00 0.12 N ATOM 121 CA TYR A 11 5.405 -3.278 0.760 1.00 0.14 C ATOM 122 C TYR A 11 5.020 -2.196 1.757 1.00 0.20 C ATOM 123 O TYR A 11 3.843 -1.882 1.936 1.00 0.33 O ATOM 124 CB TYR A 11 4.340 -3.375 -0.333 1.00 0.21 C ATOM 125 CG TYR A 11 4.847 -3.881 -1.660 1.00 0.24 C ATOM 126 CD1 TYR A 11 5.419 -3.024 -2.585 1.00 0.27 C ATOM 127 CD2 TYR A 11 4.766 -5.228 -1.973 1.00 0.39 C ATOM 128 CE1 TYR A 11 5.897 -3.493 -3.789 1.00 0.34 C ATOM 129 CE2 TYR A 11 5.238 -5.708 -3.176 1.00 0.48 C ATOM 130 CZ TYR A 11 5.753 -4.787 -4.117 1.00 0.43 C ATOM 131 OH TYR A 11 6.292 -5.302 -5.274 1.00 0.53 O ATOM 0 H TYR A 11 4.868 -4.706 2.174 1.00 0.12 H new ATOM 0 HA TYR A 11 6.354 -3.025 0.287 1.00 0.14 H new ATOM 0 HB2 TYR A 11 3.543 -4.034 0.012 1.00 0.21 H new ATOM 0 HB3 TYR A 11 3.898 -2.390 -0.480 1.00 0.21 H new ATOM 0 HD1 TYR A 11 5.492 -1.970 -2.359 1.00 0.27 H new ATOM 0 HD2 TYR A 11 4.326 -5.913 -1.263 1.00 0.39 H new ATOM 0 HE1 TYR A 11 6.390 -2.817 -4.472 1.00 0.34 H new ATOM 0 HE2 TYR A 11 5.215 -6.765 -3.395 1.00 0.48 H new ATOM 0 HH TYR A 11 6.082 -6.257 -5.336 1.00 0.53 H new ATOM 141 N MET A 12 6.020 -1.655 2.428 1.00 0.22 N ATOM 142 CA MET A 12 5.794 -0.637 3.443 1.00 0.32 C ATOM 143 C MET A 12 5.589 0.718 2.789 1.00 0.29 C ATOM 144 O MET A 12 6.541 1.328 2.314 1.00 0.31 O ATOM 145 CB MET A 12 6.982 -0.581 4.406 1.00 0.44 C ATOM 146 CG MET A 12 7.249 -1.890 5.133 1.00 0.53 C ATOM 147 SD MET A 12 5.893 -2.385 6.214 1.00 1.55 S ATOM 148 CE MET A 12 6.518 -3.946 6.829 1.00 2.14 C ATOM 0 H MET A 12 7.000 -1.903 2.290 1.00 0.22 H new ATOM 0 HA MET A 12 4.897 -0.895 4.005 1.00 0.32 H new ATOM 0 HB2 MET A 12 7.875 -0.297 3.849 1.00 0.44 H new ATOM 0 HB3 MET A 12 6.803 0.202 5.143 1.00 0.44 H new ATOM 0 HG2 MET A 12 7.428 -2.677 4.400 1.00 0.53 H new ATOM 0 HG3 MET A 12 8.160 -1.792 5.724 1.00 0.53 H new ATOM 0 HE1 MET A 12 5.702 -4.514 7.277 1.00 2.14 H new ATOM 0 HE2 MET A 12 6.947 -4.516 6.005 1.00 2.14 H new ATOM 0 HE3 MET A 12 7.285 -3.760 7.580 1.00 2.14 H new ATOM 158 N ARG A 13 4.340 1.173 2.742 1.00 0.32 N ATOM 159 CA ARG A 13 4.023 2.458 2.123 1.00 0.29 C ATOM 160 C ARG A 13 4.792 3.584 2.808 1.00 0.23 C ATOM 161 O ARG A 13 4.889 3.629 4.033 1.00 0.38 O ATOM 162 CB ARG A 13 2.518 2.759 2.191 1.00 0.38 C ATOM 163 CG ARG A 13 2.011 2.987 3.606 1.00 1.17 C ATOM 164 CD ARG A 13 0.732 3.805 3.634 1.00 0.93 C ATOM 165 NE ARG A 13 0.425 4.240 4.998 1.00 1.09 N ATOM 166 CZ ARG A 13 -0.783 4.620 5.424 1.00 1.44 C ATOM 167 NH1 ARG A 13 -1.805 4.686 4.581 1.00 1.58 N ATOM 168 NH2 ARG A 13 -0.958 4.931 6.701 1.00 1.90 N ATOM 0 H ARG A 13 3.535 0.675 3.122 1.00 0.32 H new ATOM 0 HA ARG A 13 4.319 2.396 1.076 1.00 0.29 H new ATOM 0 HB2 ARG A 13 2.304 3.643 1.590 1.00 0.38 H new ATOM 0 HB3 ARG A 13 1.969 1.930 1.745 1.00 0.38 H new ATOM 0 HG2 ARG A 13 1.835 2.024 4.086 1.00 1.17 H new ATOM 0 HG3 ARG A 13 2.779 3.497 4.187 1.00 1.17 H new ATOM 0 HD2 ARG A 13 0.836 4.674 2.985 1.00 0.93 H new ATOM 0 HD3 ARG A 13 -0.094 3.211 3.242 1.00 0.93 H new ATOM 0 HE ARG A 13 1.190 4.254 5.673 1.00 1.09 H new ATOM 0 HH11 ARG A 13 -1.672 4.446 3.599 1.00 1.58 H new ATOM 0 HH12 ARG A 13 -2.724 4.977 4.915 1.00 1.58 H new ATOM 0 HH21 ARG A 13 -0.173 4.879 7.351 1.00 1.90 H new ATOM 0 HH22 ARG A 13 -1.877 5.222 7.034 1.00 1.90 H new ATOM 182 N THR A 14 5.354 4.475 2.014 1.00 0.19 N ATOM 183 CA THR A 14 6.037 5.635 2.550 1.00 0.21 C ATOM 184 C THR A 14 5.174 6.882 2.356 1.00 0.19 C ATOM 185 O THR A 14 4.176 6.836 1.638 1.00 0.17 O ATOM 186 CB THR A 14 7.406 5.827 1.862 1.00 0.34 C ATOM 187 OG1 THR A 14 7.229 6.123 0.474 1.00 0.40 O ATOM 188 CG2 THR A 14 8.256 4.577 1.993 1.00 0.42 C ATOM 0 H THR A 14 5.351 4.417 0.996 1.00 0.19 H new ATOM 0 HA THR A 14 6.206 5.477 3.615 1.00 0.21 H new ATOM 0 HB THR A 14 7.911 6.658 2.354 1.00 0.34 H new ATOM 0 HG1 THR A 14 7.631 6.993 0.271 1.00 0.40 H new ATOM 0 HG21 THR A 14 9.215 4.736 1.501 1.00 0.42 H new ATOM 0 HG22 THR A 14 8.421 4.358 3.048 1.00 0.42 H new ATOM 0 HG23 THR A 14 7.743 3.737 1.524 1.00 0.42 H new ATOM 196 N PRO A 15 5.526 7.997 3.019 1.00 0.31 N ATOM 197 CA PRO A 15 4.868 9.302 2.817 1.00 0.40 C ATOM 198 C PRO A 15 4.799 9.734 1.341 1.00 0.39 C ATOM 199 O PRO A 15 4.074 10.664 0.997 1.00 0.52 O ATOM 200 CB PRO A 15 5.751 10.265 3.617 1.00 0.57 C ATOM 201 CG PRO A 15 6.356 9.423 4.680 1.00 0.67 C ATOM 202 CD PRO A 15 6.550 8.059 4.074 1.00 0.41 C ATOM 0 HA PRO A 15 3.826 9.276 3.136 1.00 0.40 H new ATOM 0 HB2 PRO A 15 6.516 10.718 2.986 1.00 0.57 H new ATOM 0 HB3 PRO A 15 5.165 11.080 4.042 1.00 0.57 H new ATOM 0 HG2 PRO A 15 7.306 9.840 5.013 1.00 0.67 H new ATOM 0 HG3 PRO A 15 5.706 9.372 5.554 1.00 0.67 H new ATOM 0 HD2 PRO A 15 7.554 7.942 3.665 1.00 0.41 H new ATOM 0 HD3 PRO A 15 6.412 7.269 4.813 1.00 0.41 H new ATOM 210 N ASP A 16 5.543 9.046 0.476 1.00 0.33 N ATOM 211 CA ASP A 16 5.522 9.332 -0.962 1.00 0.41 C ATOM 212 C ASP A 16 4.281 8.713 -1.597 1.00 0.35 C ATOM 213 O ASP A 16 3.774 9.193 -2.609 1.00 0.57 O ATOM 214 CB ASP A 16 6.755 8.753 -1.667 1.00 0.50 C ATOM 215 CG ASP A 16 8.062 9.092 -0.988 1.00 1.22 C ATOM 216 OD1 ASP A 16 8.363 8.494 0.064 1.00 1.95 O ATOM 217 OD2 ASP A 16 8.772 9.992 -1.485 1.00 1.45 O ATOM 0 H ASP A 16 6.169 8.286 0.744 1.00 0.33 H new ATOM 0 HA ASP A 16 5.517 10.416 -1.078 1.00 0.41 H new ATOM 0 HB2 ASP A 16 6.655 7.669 -1.721 1.00 0.50 H new ATOM 0 HB3 ASP A 16 6.783 9.122 -2.692 1.00 0.50 H new ATOM 222 N GLY A 17 3.797 7.644 -0.978 1.00 0.21 N ATOM 223 CA GLY A 17 2.688 6.883 -1.524 1.00 0.27 C ATOM 224 C GLY A 17 3.168 5.648 -2.248 1.00 0.27 C ATOM 225 O GLY A 17 2.369 4.829 -2.711 1.00 0.51 O ATOM 0 H GLY A 17 4.159 7.286 -0.094 1.00 0.21 H new ATOM 0 HA2 GLY A 17 2.012 6.595 -0.719 1.00 0.27 H new ATOM 0 HA3 GLY A 17 2.118 7.510 -2.210 1.00 0.27 H new ATOM 229 N ARG A 18 4.483 5.529 -2.365 1.00 0.24 N ATOM 230 CA ARG A 18 5.101 4.324 -2.891 1.00 0.33 C ATOM 231 C ARG A 18 5.177 3.285 -1.781 1.00 0.33 C ATOM 232 O ARG A 18 5.279 3.639 -0.607 1.00 0.51 O ATOM 233 CB ARG A 18 6.511 4.629 -3.421 1.00 0.47 C ATOM 234 CG ARG A 18 7.298 3.381 -3.822 1.00 0.68 C ATOM 235 CD ARG A 18 8.770 3.680 -4.091 1.00 0.91 C ATOM 236 NE ARG A 18 8.978 4.366 -5.370 1.00 1.56 N ATOM 237 CZ ARG A 18 10.154 4.851 -5.768 1.00 2.33 C ATOM 238 NH1 ARG A 18 11.186 4.829 -4.941 1.00 2.70 N ATOM 239 NH2 ARG A 18 10.291 5.374 -6.981 1.00 3.05 N ATOM 0 H ARG A 18 5.145 6.259 -2.100 1.00 0.24 H new ATOM 0 HA ARG A 18 4.501 3.942 -3.717 1.00 0.33 H new ATOM 0 HB2 ARG A 18 6.430 5.290 -4.284 1.00 0.47 H new ATOM 0 HB3 ARG A 18 7.068 5.170 -2.656 1.00 0.47 H new ATOM 0 HG2 ARG A 18 7.221 2.636 -3.030 1.00 0.68 H new ATOM 0 HG3 ARG A 18 6.850 2.944 -4.715 1.00 0.68 H new ATOM 0 HD2 ARG A 18 9.166 4.296 -3.283 1.00 0.91 H new ATOM 0 HD3 ARG A 18 9.334 2.747 -4.087 1.00 0.91 H new ATOM 0 HE ARG A 18 8.177 4.479 -5.991 1.00 1.56 H new ATOM 0 HH11 ARG A 18 11.080 4.442 -4.003 1.00 2.70 H new ATOM 0 HH12 ARG A 18 12.088 5.199 -5.241 1.00 2.70 H new ATOM 0 HH21 ARG A 18 9.493 5.407 -7.615 1.00 3.05 H new ATOM 0 HH22 ARG A 18 11.194 5.743 -7.278 1.00 3.05 H new ATOM 253 N CYS A 19 5.133 2.015 -2.138 1.00 0.25 N ATOM 254 CA CYS A 19 5.257 0.966 -1.152 1.00 0.29 C ATOM 255 C CYS A 19 6.651 0.363 -1.229 1.00 0.25 C ATOM 256 O CYS A 19 7.123 0.004 -2.307 1.00 0.26 O ATOM 257 CB CYS A 19 4.169 -0.096 -1.350 1.00 0.39 C ATOM 258 SG CYS A 19 2.484 0.488 -0.958 1.00 0.60 S ATOM 0 H CYS A 19 5.013 1.690 -3.097 1.00 0.25 H new ATOM 0 HA CYS A 19 5.117 1.386 -0.156 1.00 0.29 H new ATOM 0 HB2 CYS A 19 4.193 -0.438 -2.385 1.00 0.39 H new ATOM 0 HB3 CYS A 19 4.399 -0.958 -0.724 1.00 0.39 H new ATOM 263 N LYS A 20 7.305 0.269 -0.085 1.00 0.24 N ATOM 264 CA LYS A 20 8.680 -0.191 -0.020 1.00 0.24 C ATOM 265 C LYS A 20 8.726 -1.702 -0.169 1.00 0.19 C ATOM 266 O LYS A 20 8.296 -2.436 0.719 1.00 0.16 O ATOM 267 CB LYS A 20 9.320 0.231 1.307 1.00 0.29 C ATOM 268 CG LYS A 20 10.771 -0.195 1.450 1.00 0.35 C ATOM 269 CD LYS A 20 11.646 0.461 0.390 1.00 0.47 C ATOM 270 CE LYS A 20 13.115 0.119 0.581 1.00 0.60 C ATOM 271 NZ LYS A 20 13.659 0.690 1.842 1.00 1.38 N ATOM 0 H LYS A 20 6.900 0.508 0.820 1.00 0.24 H new ATOM 0 HA LYS A 20 9.243 0.263 -0.835 1.00 0.24 H new ATOM 0 HB2 LYS A 20 9.258 1.315 1.401 1.00 0.29 H new ATOM 0 HB3 LYS A 20 8.744 -0.193 2.129 1.00 0.29 H new ATOM 0 HG2 LYS A 20 11.135 0.073 2.442 1.00 0.35 H new ATOM 0 HG3 LYS A 20 10.844 -1.279 1.365 1.00 0.35 H new ATOM 0 HD2 LYS A 20 11.323 0.137 -0.599 1.00 0.47 H new ATOM 0 HD3 LYS A 20 11.516 1.543 0.430 1.00 0.47 H new ATOM 0 HE2 LYS A 20 13.237 -0.964 0.591 1.00 0.60 H new ATOM 0 HE3 LYS A 20 13.689 0.497 -0.265 1.00 0.60 H new ATOM 0 HZ1 LYS A 20 14.697 0.628 1.832 1.00 1.38 H new ATOM 0 HZ2 LYS A 20 13.373 1.686 1.924 1.00 1.38 H new ATOM 0 HZ3 LYS A 20 13.288 0.155 2.653 1.00 1.38 H new ATOM 285 N PRO A 21 9.235 -2.177 -1.305 1.00 0.22 N ATOM 286 CA PRO A 21 9.226 -3.591 -1.637 1.00 0.26 C ATOM 287 C PRO A 21 10.409 -4.330 -1.011 1.00 0.33 C ATOM 288 O PRO A 21 11.567 -3.953 -1.200 1.00 0.59 O ATOM 289 CB PRO A 21 9.302 -3.552 -3.163 1.00 0.37 C ATOM 290 CG PRO A 21 10.154 -2.368 -3.459 1.00 0.41 C ATOM 291 CD PRO A 21 9.876 -1.369 -2.366 1.00 0.30 C ATOM 0 HA PRO A 21 8.357 -4.131 -1.260 1.00 0.26 H new ATOM 0 HB2 PRO A 21 9.739 -4.467 -3.563 1.00 0.37 H new ATOM 0 HB3 PRO A 21 8.312 -3.451 -3.608 1.00 0.37 H new ATOM 0 HG2 PRO A 21 11.209 -2.642 -3.477 1.00 0.41 H new ATOM 0 HG3 PRO A 21 9.916 -1.951 -4.438 1.00 0.41 H new ATOM 0 HD2 PRO A 21 10.793 -0.898 -2.012 1.00 0.30 H new ATOM 0 HD3 PRO A 21 9.220 -0.570 -2.712 1.00 0.30 H new ATOM 299 N THR A 22 10.116 -5.374 -0.249 1.00 0.36 N ATOM 300 CA THR A 22 11.149 -6.092 0.476 1.00 0.50 C ATOM 301 C THR A 22 11.751 -7.202 -0.379 1.00 0.86 C ATOM 302 O THR A 22 11.354 -8.369 -0.295 1.00 1.19 O ATOM 303 CB THR A 22 10.595 -6.684 1.788 1.00 0.91 C ATOM 304 OG1 THR A 22 9.491 -7.557 1.500 1.00 1.80 O ATOM 305 CG2 THR A 22 10.151 -5.574 2.735 1.00 0.56 C ATOM 0 H THR A 22 9.173 -5.740 -0.118 1.00 0.36 H new ATOM 0 HA THR A 22 11.934 -5.375 0.719 1.00 0.50 H new ATOM 0 HB THR A 22 11.387 -7.254 2.274 1.00 0.91 H new ATOM 0 HG1 THR A 22 9.716 -8.128 0.736 1.00 1.80 H new ATOM 0 HG21 THR A 22 9.764 -6.013 3.654 1.00 0.56 H new ATOM 0 HG22 THR A 22 11.001 -4.934 2.969 1.00 0.56 H new ATOM 0 HG23 THR A 22 9.370 -4.981 2.259 1.00 0.56 H new ATOM 313 N PHE A 23 12.681 -6.824 -1.239 1.00 1.57 N ATOM 314 CA PHE A 23 13.381 -7.781 -2.073 1.00 2.18 C ATOM 315 C PHE A 23 14.876 -7.515 -2.004 1.00 3.06 C ATOM 316 O PHE A 23 15.374 -6.671 -2.779 1.00 3.81 O ATOM 317 CB PHE A 23 12.880 -7.711 -3.519 1.00 2.18 C ATOM 318 CG PHE A 23 11.418 -8.040 -3.662 1.00 2.03 C ATOM 319 CD1 PHE A 23 10.984 -9.359 -3.649 1.00 2.51 C ATOM 320 CD2 PHE A 23 10.479 -7.029 -3.804 1.00 2.26 C ATOM 321 CE1 PHE A 23 9.641 -9.660 -3.771 1.00 3.04 C ATOM 322 CE2 PHE A 23 9.135 -7.326 -3.926 1.00 2.73 C ATOM 323 CZ PHE A 23 8.716 -8.643 -3.908 1.00 3.07 C ATOM 324 OXT PHE A 23 15.542 -8.124 -1.148 1.00 3.39 O ATOM 0 H PHE A 23 12.969 -5.855 -1.377 1.00 1.57 H new ATOM 0 HA PHE A 23 13.183 -8.787 -1.704 1.00 2.18 H new ATOM 0 HB2 PHE A 23 13.059 -6.709 -3.910 1.00 2.18 H new ATOM 0 HB3 PHE A 23 13.462 -8.401 -4.131 1.00 2.18 H new ATOM 0 HD1 PHE A 23 11.703 -10.158 -3.542 1.00 2.51 H new ATOM 0 HD2 PHE A 23 10.802 -5.998 -3.819 1.00 2.26 H new ATOM 0 HE1 PHE A 23 9.315 -10.689 -3.759 1.00 3.04 H new ATOM 0 HE2 PHE A 23 8.413 -6.530 -4.035 1.00 2.73 H new ATOM 0 HZ PHE A 23 7.666 -8.877 -4.001 1.00 3.07 H new TER 334 PHE A 23