USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 237 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 22 LYS NZ :NH3+ -170:sc= -0.0692 (180deg=-0.156) USER MOD Set 1.2: A 29 MET CE :methyl -153:sc= -0.0687 (180deg=-0.714) USER MOD Set 2.1: A 8 SER OG : rot 131:sc= 0.011 USER MOD Set 2.2: A 15 SER OG : rot 180:sc= 0.264 USER MOD Set 3.1: A 6 CYS SG : rot -29:sc= 0.267 USER MOD Set 3.2: A 24 CYS SG : rot 25:sc= -9.19! USER MOD Single : A 1 MET CE :methyl -173:sc= -0.439 (180deg=-0.552) USER MOD Single : A 1 MET N :NH3+ -136:sc= 0.0137 (180deg=0) USER MOD Single : A 3 SER OG : rot -158:sc= 0.0696 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= -0.178 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= -4.23! C(o=-4.2!,f=-7.4!) USER MOD Single : A 18 LYS NZ :NH3+ -119:sc= -1.12 (180deg=-4.22!) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot -167:sc= 0.115 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -5.593 3.918 4.489 1.00 16.56 N ATOM 2 CA MET A 1 -5.442 2.997 5.657 1.00 15.23 C ATOM 3 C MET A 1 -3.952 2.752 5.942 1.00 15.45 C ATOM 4 O MET A 1 -3.088 3.127 5.167 1.00 17.69 O ATOM 5 CB MET A 1 -6.132 1.663 5.346 1.00 15.35 C ATOM 6 CG MET A 1 -6.895 1.177 6.580 1.00 14.66 C ATOM 7 SD MET A 1 -6.972 -0.631 6.569 1.00 14.47 S ATOM 8 CE MET A 1 -5.335 -0.935 7.277 1.00 16.93 C ATOM 0 H1 MET A 1 -6.322 4.629 4.700 1.00 16.56 H new ATOM 0 H2 MET A 1 -4.688 4.395 4.304 1.00 16.56 H new ATOM 0 H3 MET A 1 -5.875 3.372 3.650 1.00 16.56 H new ATOM 0 HA MET A 1 -5.902 3.451 6.535 1.00 15.23 H new ATOM 0 HB2 MET A 1 -6.817 1.784 4.507 1.00 15.35 H new ATOM 0 HB3 MET A 1 -5.392 0.920 5.048 1.00 15.35 H new ATOM 0 HG2 MET A 1 -6.400 1.525 7.487 1.00 14.66 H new ATOM 0 HG3 MET A 1 -7.902 1.594 6.586 1.00 14.66 H new ATOM 0 HE1 MET A 1 -5.118 -2.003 7.247 1.00 16.93 H new ATOM 0 HE2 MET A 1 -4.583 -0.396 6.701 1.00 16.93 H new ATOM 0 HE3 MET A 1 -5.316 -0.590 8.311 1.00 16.93 H new ATOM 20 N ILE A 2 -3.651 2.121 7.054 1.00 13.43 N ATOM 21 CA ILE A 2 -2.228 1.841 7.410 1.00 14.14 C ATOM 22 C ILE A 2 -2.048 0.328 7.593 1.00 13.77 C ATOM 23 O ILE A 2 -1.991 -0.177 8.703 1.00 15.59 O ATOM 24 CB ILE A 2 -1.868 2.583 8.706 1.00 12.89 C ATOM 25 CG1 ILE A 2 -2.140 4.083 8.536 1.00 13.78 C ATOM 26 CG2 ILE A 2 -0.385 2.374 9.023 1.00 14.04 C ATOM 27 CD1 ILE A 2 -2.454 4.706 9.898 1.00 11.81 C ATOM 0 H ILE A 2 -4.336 1.787 7.732 1.00 13.43 H new ATOM 0 HA ILE A 2 -1.568 2.187 6.615 1.00 14.14 H new ATOM 0 HB ILE A 2 -2.476 2.192 9.522 1.00 12.89 H new ATOM 0 HG12 ILE A 2 -1.273 4.572 8.093 1.00 13.78 H new ATOM 0 HG13 ILE A 2 -2.976 4.236 7.853 1.00 13.78 H new ATOM 0 HG21 ILE A 2 -0.132 2.901 9.943 1.00 14.04 H new ATOM 0 HG22 ILE A 2 -0.186 1.310 9.148 1.00 14.04 H new ATOM 0 HG23 ILE A 2 0.220 2.762 8.204 1.00 14.04 H new ATOM 0 HD11 ILE A 2 -2.647 5.772 9.775 1.00 11.81 H new ATOM 0 HD12 ILE A 2 -3.334 4.225 10.324 1.00 11.81 H new ATOM 0 HD13 ILE A 2 -1.605 4.566 10.567 1.00 11.81 H new ATOM 39 N SER A 3 -1.952 -0.394 6.503 1.00 11.79 N ATOM 40 CA SER A 3 -1.764 -1.873 6.589 1.00 11.97 C ATOM 41 C SER A 3 -0.297 -2.195 6.311 1.00 10.48 C ATOM 42 O SER A 3 0.226 -1.868 5.262 1.00 9.74 O ATOM 43 CB SER A 3 -2.653 -2.574 5.557 1.00 12.18 C ATOM 44 OG SER A 3 -2.817 -3.938 5.925 1.00 13.71 O ATOM 0 H SER A 3 -1.996 -0.020 5.555 1.00 11.79 H new ATOM 0 HA SER A 3 -2.041 -2.224 7.583 1.00 11.97 H new ATOM 0 HB2 SER A 3 -3.624 -2.081 5.502 1.00 12.18 H new ATOM 0 HB3 SER A 3 -2.204 -2.504 4.566 1.00 12.18 H new ATOM 0 HG SER A 3 -3.066 -4.462 5.135 1.00 13.71 H new ATOM 50 N SER A 4 0.373 -2.814 7.250 1.00 10.27 N ATOM 51 CA SER A 4 1.821 -3.142 7.058 1.00 9.10 C ATOM 52 C SER A 4 1.986 -4.446 6.250 1.00 8.01 C ATOM 53 O SER A 4 2.776 -5.308 6.593 1.00 8.79 O ATOM 54 CB SER A 4 2.498 -3.281 8.430 1.00 10.35 C ATOM 55 OG SER A 4 1.846 -4.297 9.185 1.00 9.61 O ATOM 0 H SER A 4 -0.020 -3.108 8.144 1.00 10.27 H new ATOM 0 HA SER A 4 2.293 -2.335 6.498 1.00 9.10 H new ATOM 0 HB2 SER A 4 3.552 -3.528 8.303 1.00 10.35 H new ATOM 0 HB3 SER A 4 2.455 -2.332 8.965 1.00 10.35 H new ATOM 0 HG SER A 4 2.281 -4.385 10.059 1.00 9.61 H new ATOM 61 N VAL A 5 1.253 -4.580 5.169 1.00 6.59 N ATOM 62 CA VAL A 5 1.350 -5.802 4.307 1.00 6.22 C ATOM 63 C VAL A 5 0.617 -5.529 2.987 1.00 4.58 C ATOM 64 O VAL A 5 1.146 -5.747 1.912 1.00 5.38 O ATOM 65 CB VAL A 5 0.707 -7.019 5.001 1.00 8.20 C ATOM 66 CG1 VAL A 5 1.798 -7.883 5.638 1.00 9.30 C ATOM 67 CG2 VAL A 5 -0.278 -6.563 6.087 1.00 10.40 C ATOM 0 H VAL A 5 0.582 -3.884 4.843 1.00 6.59 H new ATOM 0 HA VAL A 5 2.401 -6.025 4.126 1.00 6.22 H new ATOM 0 HB VAL A 5 0.165 -7.598 4.254 1.00 8.20 H new ATOM 0 HG11 VAL A 5 1.341 -8.743 6.128 1.00 9.30 H new ATOM 0 HG12 VAL A 5 2.486 -8.228 4.866 1.00 9.30 H new ATOM 0 HG13 VAL A 5 2.345 -7.294 6.374 1.00 9.30 H new ATOM 0 HG21 VAL A 5 -0.722 -7.436 6.566 1.00 10.40 H new ATOM 0 HG22 VAL A 5 0.252 -5.970 6.833 1.00 10.40 H new ATOM 0 HG23 VAL A 5 -1.064 -5.958 5.635 1.00 10.40 H new ATOM 77 N CYS A 6 -0.600 -5.048 3.080 1.00 2.73 N ATOM 78 CA CYS A 6 -1.412 -4.739 1.876 1.00 2.27 C ATOM 79 C CYS A 6 -2.599 -3.861 2.298 1.00 1.54 C ATOM 80 O CYS A 6 -3.532 -4.326 2.930 1.00 2.69 O ATOM 81 CB CYS A 6 -1.923 -6.041 1.273 1.00 2.08 C ATOM 82 SG CYS A 6 -1.055 -6.384 -0.279 1.00 4.08 S ATOM 0 H CYS A 6 -1.069 -4.855 3.965 1.00 2.73 H new ATOM 0 HA CYS A 6 -0.810 -4.212 1.136 1.00 2.27 H new ATOM 0 HB2 CYS A 6 -1.770 -6.861 1.974 1.00 2.08 H new ATOM 0 HB3 CYS A 6 -2.996 -5.972 1.092 1.00 2.08 H new ATOM 0 HG CYS A 6 -0.699 -5.264 -0.834 1.00 4.08 H new ATOM 88 N VAL A 7 -2.561 -2.598 1.959 1.00 0.43 N ATOM 89 CA VAL A 7 -3.674 -1.668 2.337 1.00 1.43 C ATOM 90 C VAL A 7 -4.360 -1.162 1.063 1.00 0.72 C ATOM 91 O VAL A 7 -5.502 -1.490 0.799 1.00 1.14 O ATOM 92 CB VAL A 7 -3.123 -0.488 3.176 1.00 2.73 C ATOM 93 CG1 VAL A 7 -1.636 -0.271 2.888 1.00 3.25 C ATOM 94 CG2 VAL A 7 -3.887 0.800 2.852 1.00 4.00 C ATOM 0 H VAL A 7 -1.802 -2.165 1.433 1.00 0.43 H new ATOM 0 HA VAL A 7 -4.406 -2.198 2.946 1.00 1.43 H new ATOM 0 HB VAL A 7 -3.255 -0.735 4.229 1.00 2.73 H new ATOM 0 HG11 VAL A 7 -1.267 0.562 3.487 1.00 3.25 H new ATOM 0 HG12 VAL A 7 -1.081 -1.174 3.142 1.00 3.25 H new ATOM 0 HG13 VAL A 7 -1.499 -0.046 1.830 1.00 3.25 H new ATOM 0 HG21 VAL A 7 -3.488 1.620 3.450 1.00 4.00 H new ATOM 0 HG22 VAL A 7 -3.774 1.034 1.793 1.00 4.00 H new ATOM 0 HG23 VAL A 7 -4.944 0.664 3.082 1.00 4.00 H new ATOM 104 N SER A 8 -3.665 -0.385 0.267 1.00 0.81 N ATOM 105 CA SER A 8 -4.266 0.124 -1.001 1.00 1.64 C ATOM 106 C SER A 8 -3.870 -0.820 -2.146 1.00 0.62 C ATOM 107 O SER A 8 -3.770 -0.417 -3.293 1.00 0.17 O ATOM 108 CB SER A 8 -3.756 1.542 -1.279 1.00 3.05 C ATOM 109 OG SER A 8 -4.861 2.397 -1.535 1.00 1.95 O ATOM 0 H SER A 8 -2.707 -0.082 0.443 1.00 0.81 H new ATOM 0 HA SER A 8 -5.352 0.157 -0.916 1.00 1.64 H new ATOM 0 HB2 SER A 8 -3.187 1.910 -0.425 1.00 3.05 H new ATOM 0 HB3 SER A 8 -3.080 1.537 -2.134 1.00 3.05 H new ATOM 0 HG SER A 8 -4.778 3.210 -0.993 1.00 1.95 H new ATOM 115 N SER A 9 -3.654 -2.081 -1.832 1.00 0.50 N ATOM 116 CA SER A 9 -3.272 -3.079 -2.877 1.00 0.94 C ATOM 117 C SER A 9 -4.367 -3.127 -3.948 1.00 1.58 C ATOM 118 O SER A 9 -4.088 -3.153 -5.133 1.00 2.80 O ATOM 119 CB SER A 9 -3.106 -4.458 -2.223 1.00 1.30 C ATOM 120 OG SER A 9 -4.383 -5.027 -1.948 1.00 2.76 O ATOM 0 H SER A 9 -3.728 -2.459 -0.888 1.00 0.50 H new ATOM 0 HA SER A 9 -2.329 -2.793 -3.343 1.00 0.94 H new ATOM 0 HB2 SER A 9 -2.541 -5.116 -2.883 1.00 1.30 H new ATOM 0 HB3 SER A 9 -2.534 -4.365 -1.300 1.00 1.30 H new ATOM 0 HG SER A 9 -4.266 -5.907 -1.533 1.00 2.76 H new ATOM 126 N TYR A 10 -5.609 -3.112 -3.529 1.00 0.98 N ATOM 127 CA TYR A 10 -6.742 -3.127 -4.497 1.00 1.63 C ATOM 128 C TYR A 10 -8.035 -2.692 -3.795 1.00 0.93 C ATOM 129 O TYR A 10 -9.124 -3.129 -4.131 1.00 2.97 O ATOM 130 CB TYR A 10 -6.921 -4.521 -5.086 1.00 3.39 C ATOM 131 CG TYR A 10 -7.899 -4.432 -6.237 1.00 4.77 C ATOM 132 CD1 TYR A 10 -7.640 -3.565 -7.308 1.00 5.36 C ATOM 133 CD2 TYR A 10 -9.079 -5.186 -6.219 1.00 5.72 C ATOM 134 CE1 TYR A 10 -8.556 -3.456 -8.359 1.00 6.76 C ATOM 135 CE2 TYR A 10 -9.997 -5.074 -7.269 1.00 6.98 C ATOM 136 CZ TYR A 10 -9.736 -4.209 -8.340 1.00 7.47 C ATOM 137 OH TYR A 10 -10.642 -4.100 -9.375 1.00 8.82 O ATOM 0 H TYR A 10 -5.885 -3.090 -2.547 1.00 0.98 H new ATOM 0 HA TYR A 10 -6.518 -2.431 -5.305 1.00 1.63 H new ATOM 0 HB2 TYR A 10 -5.964 -4.912 -5.431 1.00 3.39 H new ATOM 0 HB3 TYR A 10 -7.291 -5.209 -4.326 1.00 3.39 H new ATOM 0 HD1 TYR A 10 -6.732 -2.981 -7.321 1.00 5.36 H new ATOM 0 HD2 TYR A 10 -9.280 -5.854 -5.395 1.00 5.72 H new ATOM 0 HE1 TYR A 10 -8.353 -2.791 -9.185 1.00 6.76 H new ATOM 0 HE2 TYR A 10 -10.907 -5.655 -7.254 1.00 6.98 H new ATOM 0 HH TYR A 10 -11.405 -4.691 -9.206 1.00 8.82 H new ATOM 147 N ARG A 11 -7.927 -1.809 -2.841 1.00 1.11 N ATOM 148 CA ARG A 11 -9.139 -1.307 -2.130 1.00 0.46 C ATOM 149 C ARG A 11 -9.708 -0.118 -2.922 1.00 2.02 C ATOM 150 O ARG A 11 -10.143 0.872 -2.358 1.00 1.87 O ATOM 151 CB ARG A 11 -8.747 -0.860 -0.714 1.00 3.33 C ATOM 152 CG ARG A 11 -9.027 -1.987 0.288 1.00 4.51 C ATOM 153 CD ARG A 11 -8.657 -1.527 1.704 1.00 6.54 C ATOM 154 NE ARG A 11 -9.252 -0.184 1.980 1.00 7.25 N ATOM 155 CZ ARG A 11 -8.537 0.900 1.813 1.00 8.08 C ATOM 156 NH1 ARG A 11 -7.366 1.009 2.387 1.00 9.21 N ATOM 157 NH2 ARG A 11 -8.994 1.877 1.072 1.00 8.24 N ATOM 0 H ARG A 11 -7.045 -1.410 -2.520 1.00 1.11 H new ATOM 0 HA ARG A 11 -9.891 -2.092 -2.055 1.00 0.46 H new ATOM 0 HB2 ARG A 11 -7.691 -0.593 -0.687 1.00 3.33 H new ATOM 0 HB3 ARG A 11 -9.309 0.032 -0.437 1.00 3.33 H new ATOM 0 HG2 ARG A 11 -10.080 -2.267 0.250 1.00 4.51 H new ATOM 0 HG3 ARG A 11 -8.452 -2.874 0.022 1.00 4.51 H new ATOM 0 HD2 ARG A 11 -9.017 -2.250 2.435 1.00 6.54 H new ATOM 0 HD3 ARG A 11 -7.573 -1.481 1.808 1.00 6.54 H new ATOM 0 HE ARG A 11 -10.218 -0.112 2.299 1.00 7.25 H new ATOM 0 HH11 ARG A 11 -7.009 0.249 2.966 1.00 9.21 H new ATOM 0 HH12 ARG A 11 -6.810 1.854 2.256 1.00 9.21 H new ATOM 0 HH21 ARG A 11 -9.907 1.794 0.625 1.00 8.24 H new ATOM 0 HH22 ARG A 11 -8.437 2.722 0.942 1.00 8.24 H new ATOM 171 N GLY A 12 -9.687 -0.214 -4.237 1.00 4.37 N ATOM 172 CA GLY A 12 -10.194 0.892 -5.100 1.00 6.88 C ATOM 173 C GLY A 12 -9.445 2.186 -4.766 1.00 7.71 C ATOM 174 O GLY A 12 -9.990 3.271 -4.858 1.00 7.61 O ATOM 0 H GLY A 12 -9.335 -1.024 -4.747 1.00 4.37 H new ATOM 0 HA2 GLY A 12 -10.055 0.640 -6.151 1.00 6.88 H new ATOM 0 HA3 GLY A 12 -11.264 1.028 -4.944 1.00 6.88 H new ATOM 178 N ARG A 13 -8.200 2.067 -4.367 1.00 8.52 N ATOM 179 CA ARG A 13 -7.389 3.271 -4.006 1.00 9.34 C ATOM 180 C ARG A 13 -5.913 3.033 -4.357 1.00 11.09 C ATOM 181 O ARG A 13 -5.492 1.910 -4.580 1.00 11.79 O ATOM 182 CB ARG A 13 -7.516 3.529 -2.501 1.00 9.27 C ATOM 183 CG ARG A 13 -8.837 4.244 -2.208 1.00 9.50 C ATOM 184 CD ARG A 13 -8.699 5.071 -0.927 1.00 10.36 C ATOM 185 NE ARG A 13 -8.416 6.492 -1.280 1.00 12.02 N ATOM 186 CZ ARG A 13 -7.189 6.941 -1.258 1.00 13.10 C ATOM 187 NH1 ARG A 13 -6.425 6.804 -2.312 1.00 13.16 N ATOM 188 NH2 ARG A 13 -6.726 7.526 -0.184 1.00 14.39 N ATOM 0 H ARG A 13 -7.708 1.178 -4.276 1.00 8.52 H new ATOM 0 HA ARG A 13 -7.755 4.133 -4.564 1.00 9.34 H new ATOM 0 HB2 ARG A 13 -7.474 2.586 -1.956 1.00 9.27 H new ATOM 0 HB3 ARG A 13 -6.679 4.135 -2.155 1.00 9.27 H new ATOM 0 HG2 ARG A 13 -9.105 4.891 -3.043 1.00 9.50 H new ATOM 0 HG3 ARG A 13 -9.640 3.515 -2.098 1.00 9.50 H new ATOM 0 HD2 ARG A 13 -9.615 5.007 -0.340 1.00 10.36 H new ATOM 0 HD3 ARG A 13 -7.895 4.672 -0.309 1.00 10.36 H new ATOM 0 HE ARG A 13 -9.181 7.114 -1.539 1.00 12.02 H new ATOM 0 HH11 ARG A 13 -6.788 6.347 -3.149 1.00 13.16 H new ATOM 0 HH12 ARG A 13 -5.467 7.154 -2.296 1.00 13.16 H new ATOM 0 HH21 ARG A 13 -7.323 7.632 0.637 1.00 14.39 H new ATOM 0 HH22 ARG A 13 -5.768 7.876 -0.167 1.00 14.39 H new ATOM 202 N LYS A 14 -5.127 4.086 -4.408 1.00 11.92 N ATOM 203 CA LYS A 14 -3.679 3.936 -4.744 1.00 13.67 C ATOM 204 C LYS A 14 -2.813 4.748 -3.763 1.00 13.45 C ATOM 205 O LYS A 14 -1.715 5.162 -4.094 1.00 15.42 O ATOM 206 CB LYS A 14 -3.442 4.428 -6.178 1.00 14.71 C ATOM 207 CG LYS A 14 -3.911 3.361 -7.171 1.00 16.03 C ATOM 208 CD LYS A 14 -3.625 3.829 -8.599 1.00 16.26 C ATOM 209 CE LYS A 14 -2.251 3.321 -9.042 1.00 16.00 C ATOM 210 NZ LYS A 14 -1.923 3.873 -10.387 1.00 13.20 N ATOM 0 H LYS A 14 -5.431 5.043 -4.230 1.00 11.92 H new ATOM 0 HA LYS A 14 -3.399 2.886 -4.664 1.00 13.67 H new ATOM 0 HB2 LYS A 14 -3.982 5.360 -6.348 1.00 14.71 H new ATOM 0 HB3 LYS A 14 -2.384 4.641 -6.330 1.00 14.71 H new ATOM 0 HG2 LYS A 14 -3.399 2.419 -6.977 1.00 16.03 H new ATOM 0 HG3 LYS A 14 -4.978 3.176 -7.045 1.00 16.03 H new ATOM 0 HD2 LYS A 14 -4.396 3.458 -9.275 1.00 16.26 H new ATOM 0 HD3 LYS A 14 -3.654 4.917 -8.648 1.00 16.26 H new ATOM 0 HE2 LYS A 14 -1.491 3.620 -8.320 1.00 16.00 H new ATOM 0 HE3 LYS A 14 -2.248 2.231 -9.074 1.00 16.00 H new ATOM 0 HZ1 LYS A 14 -0.989 3.527 -10.686 1.00 13.20 H new ATOM 0 HZ2 LYS A 14 -2.642 3.566 -11.073 1.00 13.20 H new ATOM 0 HZ3 LYS A 14 -1.909 4.912 -10.342 1.00 13.20 H new ATOM 224 N SER A 15 -3.289 4.967 -2.555 1.00 11.05 N ATOM 225 CA SER A 15 -2.486 5.740 -1.553 1.00 10.62 C ATOM 226 C SER A 15 -1.377 4.837 -0.997 1.00 8.99 C ATOM 227 O SER A 15 -0.212 5.017 -1.306 1.00 9.61 O ATOM 228 CB SER A 15 -3.393 6.221 -0.411 1.00 9.94 C ATOM 229 OG SER A 15 -4.228 5.152 0.026 1.00 9.34 O ATOM 0 H SER A 15 -4.197 4.643 -2.223 1.00 11.05 H new ATOM 0 HA SER A 15 -2.042 6.611 -2.035 1.00 10.62 H new ATOM 0 HB2 SER A 15 -2.787 6.583 0.419 1.00 9.94 H new ATOM 0 HB3 SER A 15 -4.005 7.058 -0.748 1.00 9.94 H new ATOM 0 HG SER A 15 -4.803 5.464 0.755 1.00 9.34 H new ATOM 235 N GLY A 16 -1.736 3.857 -0.202 1.00 7.36 N ATOM 236 CA GLY A 16 -0.724 2.919 0.363 1.00 6.69 C ATOM 237 C GLY A 16 -0.491 1.800 -0.649 1.00 8.51 C ATOM 238 O GLY A 16 -1.154 0.783 -0.616 1.00 8.11 O ATOM 0 H GLY A 16 -2.698 3.668 0.080 1.00 7.36 H new ATOM 0 HA2 GLY A 16 0.208 3.445 0.569 1.00 6.69 H new ATOM 0 HA3 GLY A 16 -1.074 2.508 1.310 1.00 6.69 H new ATOM 242 N ASN A 17 0.431 1.992 -1.558 1.00 10.79 N ATOM 243 CA ASN A 17 0.700 0.951 -2.590 1.00 12.84 C ATOM 244 C ASN A 17 1.941 1.325 -3.408 1.00 15.35 C ATOM 245 O ASN A 17 1.831 1.846 -4.508 1.00 16.56 O ATOM 246 CB ASN A 17 -0.516 0.837 -3.528 1.00 12.58 C ATOM 247 CG ASN A 17 -0.389 -0.413 -4.406 1.00 14.66 C ATOM 248 OD1 ASN A 17 -1.079 -1.388 -4.195 1.00 15.07 O ATOM 249 ND2 ASN A 17 0.462 -0.426 -5.396 1.00 16.19 N ATOM 0 H ASN A 17 1.010 2.829 -1.628 1.00 10.79 H new ATOM 0 HA ASN A 17 0.876 -0.004 -2.095 1.00 12.84 H new ATOM 0 HB2 ASN A 17 -1.434 0.787 -2.942 1.00 12.58 H new ATOM 0 HB3 ASN A 17 -0.586 1.726 -4.155 1.00 12.58 H new ATOM 0 HD21 ASN A 17 0.544 -1.253 -5.987 1.00 16.19 H new ATOM 0 HD22 ASN A 17 1.045 0.391 -5.578 1.00 16.19 H new ATOM 256 N LYS A 18 3.124 1.050 -2.902 1.00 16.39 N ATOM 257 CA LYS A 18 4.355 1.376 -3.698 1.00 18.95 C ATOM 258 C LYS A 18 4.367 0.452 -4.935 1.00 19.51 C ATOM 259 O LYS A 18 3.463 -0.358 -5.087 1.00 20.07 O ATOM 260 CB LYS A 18 5.604 1.169 -2.801 1.00 20.14 C ATOM 261 CG LYS A 18 6.322 -0.165 -3.083 1.00 20.40 C ATOM 262 CD LYS A 18 5.800 -1.257 -2.156 1.00 22.57 C ATOM 263 CE LYS A 18 4.472 -1.796 -2.693 1.00 21.37 C ATOM 264 NZ LYS A 18 4.514 -3.285 -2.793 1.00 22.83 N ATOM 0 H LYS A 18 3.289 0.623 -1.991 1.00 16.39 H new ATOM 0 HA LYS A 18 4.363 2.413 -4.034 1.00 18.95 H new ATOM 0 HB2 LYS A 18 6.300 1.993 -2.959 1.00 20.14 H new ATOM 0 HB3 LYS A 18 5.304 1.201 -1.754 1.00 20.14 H new ATOM 0 HG2 LYS A 18 6.167 -0.456 -4.122 1.00 20.40 H new ATOM 0 HG3 LYS A 18 7.396 -0.044 -2.943 1.00 20.40 H new ATOM 0 HD2 LYS A 18 6.529 -2.064 -2.083 1.00 22.57 H new ATOM 0 HD3 LYS A 18 5.663 -0.859 -1.151 1.00 22.57 H new ATOM 0 HE2 LYS A 18 3.657 -1.493 -2.036 1.00 21.37 H new ATOM 0 HE3 LYS A 18 4.268 -1.365 -3.673 1.00 21.37 H new ATOM 0 HZ1 LYS A 18 4.377 -3.570 -3.784 1.00 22.83 H new ATOM 0 HZ2 LYS A 18 5.436 -3.630 -2.457 1.00 22.83 H new ATOM 0 HZ3 LYS A 18 3.758 -3.694 -2.208 1.00 22.83 H new ATOM 278 N PRO A 19 5.378 0.559 -5.775 1.00 19.41 N ATOM 279 CA PRO A 19 5.375 -0.389 -6.924 1.00 19.96 C ATOM 280 C PRO A 19 5.327 -1.820 -6.398 1.00 19.83 C ATOM 281 O PRO A 19 5.769 -2.062 -5.294 1.00 18.59 O ATOM 282 CB PRO A 19 6.695 -0.148 -7.653 1.00 20.27 C ATOM 283 CG PRO A 19 7.622 0.535 -6.638 1.00 19.88 C ATOM 284 CD PRO A 19 6.702 1.228 -5.621 1.00 19.35 C ATOM 0 HA PRO A 19 4.517 -0.241 -7.580 1.00 19.96 H new ATOM 0 HB2 PRO A 19 7.124 -1.087 -8.003 1.00 20.27 H new ATOM 0 HB3 PRO A 19 6.547 0.481 -8.531 1.00 20.27 H new ATOM 0 HG2 PRO A 19 8.267 -0.194 -6.147 1.00 19.88 H new ATOM 0 HG3 PRO A 19 8.274 1.257 -7.130 1.00 19.88 H new ATOM 0 HD2 PRO A 19 7.083 1.118 -4.606 1.00 19.35 H new ATOM 0 HD3 PRO A 19 6.629 2.297 -5.820 1.00 19.35 H new ATOM 292 N PRO A 20 4.809 -2.728 -7.200 1.00 21.18 N ATOM 293 CA PRO A 20 4.776 -4.130 -6.724 1.00 20.98 C ATOM 294 C PRO A 20 6.213 -4.542 -6.418 1.00 18.28 C ATOM 295 O PRO A 20 6.950 -4.998 -7.276 1.00 16.59 O ATOM 296 CB PRO A 20 4.222 -4.933 -7.882 1.00 23.41 C ATOM 297 CG PRO A 20 4.500 -4.099 -9.143 1.00 24.39 C ATOM 298 CD PRO A 20 4.708 -2.647 -8.677 1.00 23.26 C ATOM 0 HA PRO A 20 4.172 -4.278 -5.829 1.00 20.98 H new ATOM 0 HB2 PRO A 20 4.702 -5.909 -7.946 1.00 23.41 H new ATOM 0 HB3 PRO A 20 3.154 -5.111 -7.759 1.00 23.41 H new ATOM 0 HG2 PRO A 20 5.383 -4.468 -9.664 1.00 24.39 H new ATOM 0 HG3 PRO A 20 3.666 -4.165 -9.842 1.00 24.39 H new ATOM 0 HD2 PRO A 20 5.611 -2.219 -9.111 1.00 23.26 H new ATOM 0 HD3 PRO A 20 3.876 -2.012 -8.981 1.00 23.26 H new ATOM 306 N SER A 21 6.621 -4.309 -5.212 1.00 18.11 N ATOM 307 CA SER A 21 8.025 -4.594 -4.818 1.00 15.85 C ATOM 308 C SER A 21 8.094 -5.140 -3.378 1.00 16.18 C ATOM 309 O SER A 21 8.394 -6.299 -3.162 1.00 16.50 O ATOM 310 CB SER A 21 8.831 -3.294 -4.907 1.00 15.63 C ATOM 311 OG SER A 21 10.218 -3.587 -4.792 1.00 13.91 O ATOM 0 H SER A 21 6.036 -3.928 -4.469 1.00 18.11 H new ATOM 0 HA SER A 21 8.436 -5.348 -5.489 1.00 15.85 H new ATOM 0 HB2 SER A 21 8.631 -2.794 -5.855 1.00 15.63 H new ATOM 0 HB3 SER A 21 8.526 -2.610 -4.115 1.00 15.63 H new ATOM 0 HG SER A 21 10.734 -2.756 -4.851 1.00 13.91 H new ATOM 317 N LYS A 22 7.843 -4.293 -2.397 1.00 16.29 N ATOM 318 CA LYS A 22 7.917 -4.722 -0.962 1.00 17.01 C ATOM 319 C LYS A 22 6.524 -4.789 -0.332 1.00 15.58 C ATOM 320 O LYS A 22 5.980 -5.859 -0.129 1.00 16.06 O ATOM 321 CB LYS A 22 8.774 -3.712 -0.181 1.00 18.60 C ATOM 322 CG LYS A 22 10.218 -4.216 -0.104 1.00 20.16 C ATOM 323 CD LYS A 22 11.065 -3.228 0.704 1.00 21.85 C ATOM 324 CE LYS A 22 11.241 -3.748 2.134 1.00 22.17 C ATOM 325 NZ LYS A 22 10.218 -3.127 3.023 1.00 23.00 N ATOM 0 H LYS A 22 7.588 -3.315 -2.536 1.00 16.29 H new ATOM 0 HA LYS A 22 8.362 -5.716 -0.921 1.00 17.01 H new ATOM 0 HB2 LYS A 22 8.743 -2.738 -0.670 1.00 18.60 H new ATOM 0 HB3 LYS A 22 8.371 -3.577 0.823 1.00 18.60 H new ATOM 0 HG2 LYS A 22 10.246 -5.201 0.363 1.00 20.16 H new ATOM 0 HG3 LYS A 22 10.629 -4.327 -1.107 1.00 20.16 H new ATOM 0 HD2 LYS A 22 12.039 -3.098 0.232 1.00 21.85 H new ATOM 0 HD3 LYS A 22 10.585 -2.250 0.719 1.00 21.85 H new ATOM 0 HE2 LYS A 22 11.142 -4.833 2.152 1.00 22.17 H new ATOM 0 HE3 LYS A 22 12.242 -3.514 2.496 1.00 22.17 H new ATOM 0 HZ1 LYS A 22 10.441 -3.346 4.015 1.00 23.00 H new ATOM 0 HZ2 LYS A 22 10.220 -2.096 2.887 1.00 23.00 H new ATOM 0 HZ3 LYS A 22 9.278 -3.505 2.788 1.00 23.00 H new ATOM 339 N THR A 23 5.963 -3.656 0.013 1.00 14.20 N ATOM 340 CA THR A 23 4.625 -3.640 0.676 1.00 12.95 C ATOM 341 C THR A 23 3.774 -2.516 0.105 1.00 11.55 C ATOM 342 O THR A 23 4.193 -1.374 0.080 1.00 10.67 O ATOM 343 CB THR A 23 4.798 -3.389 2.174 1.00 14.62 C ATOM 344 OG1 THR A 23 6.168 -3.162 2.488 1.00 13.95 O ATOM 345 CG2 THR A 23 4.295 -4.606 2.947 1.00 15.97 C ATOM 0 H THR A 23 6.378 -2.737 -0.138 1.00 14.20 H new ATOM 0 HA THR A 23 4.141 -4.601 0.503 1.00 12.95 H new ATOM 0 HB THR A 23 4.225 -2.505 2.453 1.00 14.62 H new ATOM 0 HG1 THR A 23 6.293 -3.207 3.459 1.00 13.95 H new ATOM 0 HG21 THR A 23 4.416 -4.433 4.016 1.00 15.97 H new ATOM 0 HG22 THR A 23 3.241 -4.769 2.723 1.00 15.97 H new ATOM 0 HG23 THR A 23 4.869 -5.485 2.655 1.00 15.97 H new ATOM 353 N CYS A 24 2.571 -2.813 -0.331 1.00 11.70 N ATOM 354 CA CYS A 24 1.714 -1.739 -0.887 1.00 10.62 C ATOM 355 C CYS A 24 1.119 -0.927 0.269 1.00 10.02 C ATOM 356 O CYS A 24 -0.021 -1.090 0.658 1.00 10.05 O ATOM 357 CB CYS A 24 0.652 -2.373 -1.791 1.00 11.86 C ATOM 358 SG CYS A 24 -0.573 -3.260 -0.807 1.00 11.05 S ATOM 0 H CYS A 24 2.157 -3.745 -0.323 1.00 11.70 H new ATOM 0 HA CYS A 24 2.288 -1.045 -1.502 1.00 10.62 H new ATOM 0 HB2 CYS A 24 0.161 -1.600 -2.382 1.00 11.86 H new ATOM 0 HB3 CYS A 24 1.127 -3.058 -2.494 1.00 11.86 H new ATOM 0 HG CYS A 24 -0.611 -2.759 0.392 1.00 11.05 H new ATOM 364 N LEU A 25 1.936 -0.065 0.836 1.00 9.49 N ATOM 365 CA LEU A 25 1.506 0.781 1.992 1.00 8.87 C ATOM 366 C LEU A 25 2.453 1.993 2.116 1.00 8.32 C ATOM 367 O LEU A 25 3.663 1.852 2.058 1.00 6.35 O ATOM 368 CB LEU A 25 1.523 -0.066 3.279 1.00 8.74 C ATOM 369 CG LEU A 25 2.518 -1.224 3.147 1.00 6.87 C ATOM 370 CD1 LEU A 25 3.299 -1.384 4.449 1.00 7.07 C ATOM 371 CD2 LEU A 25 1.755 -2.520 2.850 1.00 5.30 C ATOM 0 H LEU A 25 2.899 0.087 0.538 1.00 9.49 H new ATOM 0 HA LEU A 25 0.492 1.148 1.833 1.00 8.87 H new ATOM 0 HB2 LEU A 25 1.795 0.559 4.129 1.00 8.74 H new ATOM 0 HB3 LEU A 25 0.525 -0.457 3.477 1.00 8.74 H new ATOM 0 HG LEU A 25 3.212 -1.012 2.333 1.00 6.87 H new ATOM 0 HD11 LEU A 25 4.005 -2.208 4.351 1.00 7.07 H new ATOM 0 HD12 LEU A 25 3.843 -0.464 4.662 1.00 7.07 H new ATOM 0 HD13 LEU A 25 2.607 -1.594 5.265 1.00 7.07 H new ATOM 0 HD21 LEU A 25 2.461 -3.345 2.756 1.00 5.30 H new ATOM 0 HD22 LEU A 25 1.061 -2.728 3.664 1.00 5.30 H new ATOM 0 HD23 LEU A 25 1.200 -2.410 1.919 1.00 5.30 H new ATOM 383 N LYS A 26 1.900 3.185 2.261 1.00 10.10 N ATOM 384 CA LYS A 26 2.742 4.437 2.352 1.00 9.75 C ATOM 385 C LYS A 26 3.752 4.324 3.496 1.00 11.17 C ATOM 386 O LYS A 26 4.856 4.832 3.416 1.00 11.02 O ATOM 387 CB LYS A 26 1.831 5.644 2.615 1.00 10.74 C ATOM 388 CG LYS A 26 1.116 6.052 1.324 1.00 11.66 C ATOM 389 CD LYS A 26 1.746 7.334 0.770 1.00 9.68 C ATOM 390 CE LYS A 26 3.078 7.000 0.094 1.00 10.77 C ATOM 391 NZ LYS A 26 3.848 8.255 -0.145 1.00 9.25 N ATOM 0 H LYS A 26 0.894 3.345 2.321 1.00 10.10 H new ATOM 0 HA LYS A 26 3.279 4.564 1.412 1.00 9.75 H new ATOM 0 HB2 LYS A 26 1.099 5.397 3.383 1.00 10.74 H new ATOM 0 HB3 LYS A 26 2.420 6.479 2.994 1.00 10.74 H new ATOM 0 HG2 LYS A 26 1.189 5.252 0.588 1.00 11.66 H new ATOM 0 HG3 LYS A 26 0.055 6.211 1.519 1.00 11.66 H new ATOM 0 HD2 LYS A 26 1.071 7.803 0.054 1.00 9.68 H new ATOM 0 HD3 LYS A 26 1.905 8.051 1.576 1.00 9.68 H new ATOM 0 HE2 LYS A 26 3.656 6.321 0.722 1.00 10.77 H new ATOM 0 HE3 LYS A 26 2.899 6.486 -0.850 1.00 10.77 H new ATOM 0 HZ1 LYS A 26 4.752 8.025 -0.604 1.00 9.25 H new ATOM 0 HZ2 LYS A 26 3.298 8.888 -0.760 1.00 9.25 H new ATOM 0 HZ3 LYS A 26 4.031 8.728 0.763 1.00 9.25 H new ATOM 405 N GLU A 27 3.370 3.661 4.547 1.00 12.78 N ATOM 406 CA GLU A 27 4.266 3.480 5.728 1.00 14.52 C ATOM 407 C GLU A 27 5.591 2.815 5.313 1.00 14.45 C ATOM 408 O GLU A 27 6.637 3.137 5.848 1.00 14.05 O ATOM 409 CB GLU A 27 3.556 2.568 6.730 1.00 16.35 C ATOM 410 CG GLU A 27 2.987 1.344 5.991 1.00 16.34 C ATOM 411 CD GLU A 27 2.393 0.366 7.009 1.00 18.11 C ATOM 412 OE1 GLU A 27 3.162 -0.332 7.649 1.00 20.06 O ATOM 413 OE2 GLU A 27 1.180 0.333 7.131 1.00 17.53 O ATOM 0 H GLU A 27 2.453 3.225 4.643 1.00 12.78 H new ATOM 0 HA GLU A 27 4.485 4.455 6.164 1.00 14.52 H new ATOM 0 HB2 GLU A 27 4.253 2.248 7.505 1.00 16.35 H new ATOM 0 HB3 GLU A 27 2.753 3.112 7.228 1.00 16.35 H new ATOM 0 HG2 GLU A 27 2.221 1.657 5.282 1.00 16.34 H new ATOM 0 HG3 GLU A 27 3.773 0.855 5.416 1.00 16.34 H new ATOM 420 N GLU A 28 5.559 1.894 4.374 1.00 14.88 N ATOM 421 CA GLU A 28 6.820 1.216 3.942 1.00 14.83 C ATOM 422 C GLU A 28 7.360 1.891 2.667 1.00 14.80 C ATOM 423 O GLU A 28 7.617 3.083 2.673 1.00 15.54 O ATOM 424 CB GLU A 28 6.545 -0.275 3.713 1.00 15.38 C ATOM 425 CG GLU A 28 7.853 -1.060 3.861 1.00 15.18 C ATOM 426 CD GLU A 28 7.822 -1.876 5.159 1.00 14.07 C ATOM 427 OE1 GLU A 28 8.177 -1.327 6.189 1.00 13.59 O ATOM 428 OE2 GLU A 28 7.446 -3.036 5.099 1.00 14.28 O ATOM 0 H GLU A 28 4.715 1.586 3.892 1.00 14.88 H new ATOM 0 HA GLU A 28 7.579 1.307 4.719 1.00 14.83 H new ATOM 0 HB2 GLU A 28 5.808 -0.635 4.431 1.00 15.38 H new ATOM 0 HB3 GLU A 28 6.125 -0.431 2.719 1.00 15.38 H new ATOM 0 HG2 GLU A 28 7.989 -1.723 3.007 1.00 15.18 H new ATOM 0 HG3 GLU A 28 8.701 -0.375 3.871 1.00 15.18 H new ATOM 435 N MET A 29 7.555 1.161 1.581 1.00 14.26 N ATOM 436 CA MET A 29 8.094 1.794 0.340 1.00 14.34 C ATOM 437 C MET A 29 7.180 2.940 -0.121 1.00 14.48 C ATOM 438 O MET A 29 7.653 4.021 -0.421 1.00 15.04 O ATOM 439 CB MET A 29 8.197 0.742 -0.767 1.00 14.09 C ATOM 440 CG MET A 29 9.343 -0.224 -0.460 1.00 14.16 C ATOM 441 SD MET A 29 10.910 0.683 -0.420 1.00 14.07 S ATOM 442 CE MET A 29 11.228 0.513 1.354 1.00 14.17 C ATOM 0 H MET A 29 7.363 0.162 1.510 1.00 14.26 H new ATOM 0 HA MET A 29 9.082 2.200 0.554 1.00 14.34 H new ATOM 0 HB2 MET A 29 7.259 0.193 -0.848 1.00 14.09 H new ATOM 0 HB3 MET A 29 8.366 1.228 -1.728 1.00 14.09 H new ATOM 0 HG2 MET A 29 9.171 -0.715 0.498 1.00 14.16 H new ATOM 0 HG3 MET A 29 9.384 -1.007 -1.217 1.00 14.16 H new ATOM 0 HE1 MET A 29 11.838 1.349 1.696 1.00 14.17 H new ATOM 0 HE2 MET A 29 10.282 0.509 1.895 1.00 14.17 H new ATOM 0 HE3 MET A 29 11.756 -0.422 1.541 1.00 14.17 H new ATOM 452 N ALA A 30 5.881 2.717 -0.185 1.00 14.00 N ATOM 453 CA ALA A 30 4.945 3.806 -0.636 1.00 14.09 C ATOM 454 C ALA A 30 3.493 3.296 -0.661 1.00 14.06 C ATOM 455 O ALA A 30 2.601 4.114 -0.812 1.00 15.42 O ATOM 456 CB ALA A 30 5.340 4.276 -2.043 1.00 13.81 C ATOM 457 OXT ALA A 30 3.293 2.100 -0.540 1.00 12.85 O ATOM 0 H ALA A 30 5.432 1.833 0.054 1.00 14.00 H new ATOM 0 HA ALA A 30 5.016 4.637 0.066 1.00 14.09 H new ATOM 0 HB1 ALA A 30 4.661 5.064 -2.367 1.00 13.81 H new ATOM 0 HB2 ALA A 30 6.360 4.660 -2.025 1.00 13.81 H new ATOM 0 HB3 ALA A 30 5.280 3.438 -2.737 1.00 13.81 H new TER 463 ALA A 30