USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 197 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 29 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 29 ASN C :(NH2R) USER MOD Set 1.1: A 20 THR OG1 : rot -58:sc= 1.19 USER MOD Set 1.2: A 22 SER OG : rot 88:sc= 1.04 USER MOD Set 1.3: A 27 LYS NZ :NH3+ -152:sc= 0.689 (180deg=-0.431) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.159 (180deg=-0.159) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0.193 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot -85:sc= -2.06! USER MOD Single : A 17 GLN : amide:sc= 1.36 K(o=1.4,f=-7.4!) USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0.38) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.488 7.010 5.239 1.00 0.00 N ATOM 2 CA GLY A 1 2.977 8.146 4.489 1.00 0.00 C ATOM 3 C GLY A 1 3.458 8.196 3.045 1.00 0.00 C ATOM 4 O GLY A 1 3.239 9.189 2.355 1.00 0.00 O ATOM 0 H2 GLY A 1 3.120 7.042 6.211 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.887 8.115 4.498 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.274 9.066 4.993 1.00 0.00 H new ATOM 8 N LEU A 2 4.094 7.128 2.577 1.00 0.00 N ATOM 9 CA LEU A 2 4.587 7.074 1.206 1.00 0.00 C ATOM 10 C LEU A 2 4.086 5.812 0.510 1.00 0.00 C ATOM 11 O LEU A 2 4.311 4.701 0.985 1.00 0.00 O ATOM 12 CB LEU A 2 6.119 7.099 1.189 1.00 0.00 C ATOM 13 CG LEU A 2 6.764 8.360 1.768 1.00 0.00 C ATOM 14 CD1 LEU A 2 8.275 8.202 1.835 1.00 0.00 C ATOM 15 CD2 LEU A 2 6.395 9.579 0.936 1.00 0.00 C ATOM 0 H LEU A 2 4.280 6.289 3.126 1.00 0.00 H new ATOM 0 HA LEU A 2 4.211 7.947 0.672 1.00 0.00 H new ATOM 0 HB2 LEU A 2 6.485 6.236 1.746 1.00 0.00 H new ATOM 0 HB3 LEU A 2 6.455 6.980 0.159 1.00 0.00 H new ATOM 0 HG LEU A 2 6.386 8.505 2.780 1.00 0.00 H new ATOM 0 HD11 LEU A 2 8.718 9.108 2.249 1.00 0.00 H new ATOM 0 HD12 LEU A 2 8.524 7.353 2.471 1.00 0.00 H new ATOM 0 HD13 LEU A 2 8.668 8.032 0.833 1.00 0.00 H new ATOM 0 HD21 LEU A 2 6.863 10.466 1.363 1.00 0.00 H new ATOM 0 HD22 LEU A 2 6.745 9.441 -0.087 1.00 0.00 H new ATOM 0 HD23 LEU A 2 5.312 9.705 0.935 1.00 0.00 H new ATOM 27 N PRO A 3 3.401 5.961 -0.629 1.00 0.00 N ATOM 28 CA PRO A 3 2.867 4.826 -1.392 1.00 0.00 C ATOM 29 C PRO A 3 3.949 4.088 -2.188 1.00 0.00 C ATOM 30 O PRO A 3 3.782 3.805 -3.373 1.00 0.00 O ATOM 31 CB PRO A 3 1.861 5.489 -2.332 1.00 0.00 C ATOM 32 CG PRO A 3 2.401 6.861 -2.552 1.00 0.00 C ATOM 33 CD PRO A 3 3.088 7.254 -1.271 1.00 0.00 C ATOM 0 HA PRO A 3 2.434 4.063 -0.745 1.00 0.00 H new ATOM 0 HB2 PRO A 3 1.775 4.942 -3.271 1.00 0.00 H new ATOM 0 HB3 PRO A 3 0.866 5.521 -1.889 1.00 0.00 H new ATOM 0 HG2 PRO A 3 3.100 6.874 -3.388 1.00 0.00 H new ATOM 0 HG3 PRO A 3 1.600 7.560 -2.794 1.00 0.00 H new ATOM 0 HD2 PRO A 3 3.990 7.834 -1.463 1.00 0.00 H new ATOM 0 HD3 PRO A 3 2.442 7.867 -0.642 1.00 0.00 H new ATOM 41 N VAL A 4 5.061 3.788 -1.534 1.00 0.00 N ATOM 42 CA VAL A 4 6.168 3.102 -2.188 1.00 0.00 C ATOM 43 C VAL A 4 6.264 1.632 -1.785 1.00 0.00 C ATOM 44 O VAL A 4 7.338 1.133 -1.452 1.00 0.00 O ATOM 45 CB VAL A 4 7.513 3.792 -1.901 1.00 0.00 C ATOM 46 CG1 VAL A 4 7.621 5.096 -2.678 1.00 0.00 C ATOM 47 CG2 VAL A 4 7.694 4.045 -0.410 1.00 0.00 C ATOM 0 H VAL A 4 5.222 4.008 -0.551 1.00 0.00 H new ATOM 0 HA VAL A 4 5.957 3.153 -3.256 1.00 0.00 H new ATOM 0 HB VAL A 4 8.309 3.124 -2.229 1.00 0.00 H new ATOM 0 HG11 VAL A 4 8.579 5.570 -2.462 1.00 0.00 H new ATOM 0 HG12 VAL A 4 7.550 4.890 -3.746 1.00 0.00 H new ATOM 0 HG13 VAL A 4 6.811 5.764 -2.383 1.00 0.00 H new ATOM 0 HG21 VAL A 4 8.653 4.533 -0.238 1.00 0.00 H new ATOM 0 HG22 VAL A 4 6.890 4.687 -0.050 1.00 0.00 H new ATOM 0 HG23 VAL A 4 7.669 3.096 0.126 1.00 0.00 H new ATOM 57 N CYS A 5 5.146 0.938 -1.836 1.00 0.00 N ATOM 58 CA CYS A 5 5.121 -0.479 -1.499 1.00 0.00 C ATOM 59 C CYS A 5 5.103 -1.312 -2.774 1.00 0.00 C ATOM 60 O CYS A 5 5.661 -2.404 -2.822 1.00 0.00 O ATOM 61 CB CYS A 5 3.911 -0.821 -0.629 1.00 0.00 C ATOM 62 SG CYS A 5 3.750 0.218 0.858 1.00 0.00 S ATOM 0 H CYS A 5 4.242 1.326 -2.106 1.00 0.00 H new ATOM 0 HA CYS A 5 6.020 -0.710 -0.928 1.00 0.00 H new ATOM 0 HB2 CYS A 5 3.006 -0.722 -1.228 1.00 0.00 H new ATOM 0 HB3 CYS A 5 3.979 -1.865 -0.324 1.00 0.00 H new ATOM 67 N GLY A 6 4.456 -0.780 -3.807 1.00 0.00 N ATOM 68 CA GLY A 6 4.373 -1.482 -5.072 1.00 0.00 C ATOM 69 C GLY A 6 3.052 -2.201 -5.245 1.00 0.00 C ATOM 70 O GLY A 6 2.602 -2.425 -6.367 1.00 0.00 O ATOM 0 H GLY A 6 3.988 0.126 -3.789 1.00 0.00 H new ATOM 0 HA2 GLY A 6 4.507 -0.772 -5.888 1.00 0.00 H new ATOM 0 HA3 GLY A 6 5.188 -2.203 -5.139 1.00 0.00 H new ATOM 74 N GLU A 7 2.434 -2.567 -4.132 1.00 0.00 N ATOM 75 CA GLU A 7 1.161 -3.274 -4.164 1.00 0.00 C ATOM 76 C GLU A 7 -0.010 -2.305 -4.183 1.00 0.00 C ATOM 77 O GLU A 7 0.060 -1.205 -3.624 1.00 0.00 O ATOM 78 CB GLU A 7 1.011 -4.187 -2.951 1.00 0.00 C ATOM 79 CG GLU A 7 2.179 -5.134 -2.739 1.00 0.00 C ATOM 80 CD GLU A 7 2.025 -5.960 -1.480 1.00 0.00 C ATOM 81 OE1 GLU A 7 2.022 -5.372 -0.381 1.00 0.00 O ATOM 82 OE2 GLU A 7 1.896 -7.194 -1.585 1.00 0.00 O ATOM 0 H GLU A 7 2.793 -2.386 -3.195 1.00 0.00 H new ATOM 0 HA GLU A 7 1.155 -3.869 -5.077 1.00 0.00 H new ATOM 0 HB2 GLU A 7 0.890 -3.572 -2.059 1.00 0.00 H new ATOM 0 HB3 GLU A 7 0.098 -4.772 -3.061 1.00 0.00 H new ATOM 0 HG2 GLU A 7 2.266 -5.798 -3.599 1.00 0.00 H new ATOM 0 HG3 GLU A 7 3.104 -4.560 -2.684 1.00 0.00 H new ATOM 89 N THR A 8 -1.094 -2.740 -4.796 1.00 0.00 N ATOM 90 CA THR A 8 -2.302 -1.949 -4.856 1.00 0.00 C ATOM 91 C THR A 8 -3.253 -2.401 -3.760 1.00 0.00 C ATOM 92 O THR A 8 -3.334 -3.586 -3.445 1.00 0.00 O ATOM 93 CB THR A 8 -2.997 -2.051 -6.224 1.00 0.00 C ATOM 94 OG1 THR A 8 -3.119 -3.424 -6.618 1.00 0.00 O ATOM 95 CG2 THR A 8 -2.226 -1.279 -7.285 1.00 0.00 C ATOM 0 H THR A 8 -1.160 -3.645 -5.262 1.00 0.00 H new ATOM 0 HA THR A 8 -2.025 -0.905 -4.711 1.00 0.00 H new ATOM 0 HB THR A 8 -3.991 -1.614 -6.130 1.00 0.00 H new ATOM 0 HG1 THR A 8 -3.564 -3.476 -7.489 1.00 0.00 H new ATOM 0 HG21 THR A 8 -2.738 -1.367 -8.243 1.00 0.00 H new ATOM 0 HG22 THR A 8 -2.167 -0.229 -7.000 1.00 0.00 H new ATOM 0 HG23 THR A 8 -1.219 -1.688 -7.373 1.00 0.00 H new ATOM 103 N CYS A 9 -3.962 -1.464 -3.171 1.00 0.00 N ATOM 104 CA CYS A 9 -4.888 -1.793 -2.097 1.00 0.00 C ATOM 105 C CYS A 9 -6.332 -1.601 -2.522 1.00 0.00 C ATOM 106 O CYS A 9 -7.155 -1.119 -1.748 1.00 0.00 O ATOM 107 CB CYS A 9 -4.587 -0.957 -0.854 1.00 0.00 C ATOM 108 SG CYS A 9 -3.608 -1.819 0.420 1.00 0.00 S ATOM 0 H CYS A 9 -3.920 -0.474 -3.411 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.749 -2.847 -1.858 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.052 -0.057 -1.158 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -5.530 -0.634 -0.412 1.00 0.00 H new ATOM 113 N THR A 10 -6.646 -2.001 -3.744 1.00 0.00 N ATOM 114 CA THR A 10 -8.008 -1.889 -4.232 1.00 0.00 C ATOM 115 C THR A 10 -8.855 -3.002 -3.624 1.00 0.00 C ATOM 116 O THR A 10 -10.030 -2.813 -3.321 1.00 0.00 O ATOM 117 CB THR A 10 -8.082 -1.922 -5.777 1.00 0.00 C ATOM 118 OG1 THR A 10 -9.440 -1.766 -6.210 1.00 0.00 O ATOM 119 CG2 THR A 10 -7.508 -3.215 -6.342 1.00 0.00 C ATOM 0 H THR A 10 -5.984 -2.402 -4.408 1.00 0.00 H new ATOM 0 HA THR A 10 -8.400 -0.920 -3.924 1.00 0.00 H new ATOM 0 HB THR A 10 -7.480 -1.094 -6.152 1.00 0.00 H new ATOM 0 HG1 THR A 10 -9.476 -1.787 -7.189 1.00 0.00 H new ATOM 0 HG21 THR A 10 -7.578 -3.200 -7.430 1.00 0.00 H new ATOM 0 HG22 THR A 10 -6.463 -3.309 -6.047 1.00 0.00 H new ATOM 0 HG23 THR A 10 -8.072 -4.063 -5.954 1.00 0.00 H new ATOM 127 N LEU A 11 -8.231 -4.161 -3.437 1.00 0.00 N ATOM 128 CA LEU A 11 -8.894 -5.316 -2.848 1.00 0.00 C ATOM 129 C LEU A 11 -8.903 -5.212 -1.324 1.00 0.00 C ATOM 130 O LEU A 11 -9.632 -5.934 -0.649 1.00 0.00 O ATOM 131 CB LEU A 11 -8.195 -6.608 -3.277 1.00 0.00 C ATOM 132 CG LEU A 11 -8.176 -6.868 -4.786 1.00 0.00 C ATOM 133 CD1 LEU A 11 -7.403 -8.141 -5.096 1.00 0.00 C ATOM 134 CD2 LEU A 11 -9.594 -6.959 -5.331 1.00 0.00 C ATOM 0 H LEU A 11 -7.256 -4.324 -3.689 1.00 0.00 H new ATOM 0 HA LEU A 11 -9.924 -5.335 -3.204 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -7.167 -6.583 -2.916 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -8.686 -7.448 -2.786 1.00 0.00 H new ATOM 0 HG LEU A 11 -7.674 -6.032 -5.273 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -7.399 -8.311 -6.173 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -6.377 -8.040 -4.741 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -7.878 -8.986 -4.597 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -9.560 -7.144 -6.405 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -10.121 -7.776 -4.839 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -10.118 -6.022 -5.141 1.00 0.00 H new ATOM 146 N GLY A 12 -8.070 -4.321 -0.793 1.00 0.00 N ATOM 147 CA GLY A 12 -7.979 -4.155 0.645 1.00 0.00 C ATOM 148 C GLY A 12 -7.013 -5.150 1.256 1.00 0.00 C ATOM 149 O GLY A 12 -7.240 -5.670 2.347 1.00 0.00 O ATOM 0 H GLY A 12 -7.457 -3.711 -1.334 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -7.654 -3.141 0.876 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -8.965 -4.282 1.091 1.00 0.00 H new ATOM 153 N THR A 13 -5.932 -5.409 0.536 1.00 0.00 N ATOM 154 CA THR A 13 -4.908 -6.340 0.975 1.00 0.00 C ATOM 155 C THR A 13 -3.523 -5.771 0.693 1.00 0.00 C ATOM 156 O THR A 13 -3.328 -5.087 -0.311 1.00 0.00 O ATOM 157 CB THR A 13 -5.048 -7.695 0.252 1.00 0.00 C ATOM 158 OG1 THR A 13 -5.199 -7.480 -1.159 1.00 0.00 O ATOM 159 CG2 THR A 13 -6.238 -8.485 0.781 1.00 0.00 C ATOM 0 H THR A 13 -5.742 -4.979 -0.369 1.00 0.00 H new ATOM 0 HA THR A 13 -5.035 -6.492 2.047 1.00 0.00 H new ATOM 0 HB THR A 13 -4.144 -8.274 0.442 1.00 0.00 H new ATOM 0 HG1 THR A 13 -5.286 -8.344 -1.614 1.00 0.00 H new ATOM 0 HG21 THR A 13 -6.309 -9.435 0.251 1.00 0.00 H new ATOM 0 HG22 THR A 13 -6.105 -8.673 1.846 1.00 0.00 H new ATOM 0 HG23 THR A 13 -7.153 -7.913 0.625 1.00 0.00 H new ATOM 167 N CYS A 14 -2.571 -6.058 1.570 1.00 0.00 N ATOM 168 CA CYS A 14 -1.213 -5.582 1.409 1.00 0.00 C ATOM 169 C CYS A 14 -0.279 -6.480 2.201 1.00 0.00 C ATOM 170 O CYS A 14 -0.566 -6.834 3.346 1.00 0.00 O ATOM 171 CB CYS A 14 -1.080 -4.131 1.875 1.00 0.00 C ATOM 172 SG CYS A 14 0.345 -3.270 1.152 1.00 0.00 S ATOM 0 H CYS A 14 -2.721 -6.623 2.406 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.947 -5.614 0.352 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -1.991 -3.590 1.618 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.994 -4.112 2.961 1.00 0.00 H new ATOM 177 N TYR A 15 0.814 -6.874 1.576 1.00 0.00 N ATOM 178 CA TYR A 15 1.784 -7.759 2.202 1.00 0.00 C ATOM 179 C TYR A 15 3.092 -7.035 2.504 1.00 0.00 C ATOM 180 O TYR A 15 3.960 -7.576 3.192 1.00 0.00 O ATOM 181 CB TYR A 15 2.068 -8.972 1.306 1.00 0.00 C ATOM 182 CG TYR A 15 0.879 -9.887 1.087 1.00 0.00 C ATOM 183 CD1 TYR A 15 -0.254 -9.450 0.410 1.00 0.00 C ATOM 184 CD2 TYR A 15 0.894 -11.193 1.560 1.00 0.00 C ATOM 185 CE1 TYR A 15 -1.335 -10.286 0.211 1.00 0.00 C ATOM 186 CE2 TYR A 15 -0.184 -12.036 1.364 1.00 0.00 C ATOM 187 CZ TYR A 15 -1.295 -11.578 0.690 1.00 0.00 C ATOM 188 OH TYR A 15 -2.370 -12.413 0.494 1.00 0.00 O ATOM 0 H TYR A 15 1.056 -6.593 0.626 1.00 0.00 H new ATOM 0 HA TYR A 15 1.351 -8.097 3.143 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.420 -8.617 0.337 1.00 0.00 H new ATOM 0 HB3 TYR A 15 2.879 -9.551 1.747 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -0.289 -8.439 0.033 1.00 0.00 H new ATOM 0 HD2 TYR A 15 1.762 -11.556 2.090 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -2.207 -9.930 -0.317 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -0.155 -13.049 1.737 1.00 0.00 H new ATOM 0 HH TYR A 15 -2.181 -13.289 0.892 1.00 0.00 H new ATOM 198 N THR A 16 3.250 -5.826 1.978 1.00 0.00 N ATOM 199 CA THR A 16 4.469 -5.076 2.195 1.00 0.00 C ATOM 200 C THR A 16 4.583 -4.556 3.630 1.00 0.00 C ATOM 201 O THR A 16 3.590 -4.403 4.344 1.00 0.00 O ATOM 202 CB THR A 16 4.631 -3.938 1.188 1.00 0.00 C ATOM 203 OG1 THR A 16 3.350 -3.444 0.787 1.00 0.00 O ATOM 204 CG2 THR A 16 5.406 -4.406 -0.034 1.00 0.00 C ATOM 0 H THR A 16 2.553 -5.352 1.404 1.00 0.00 H new ATOM 0 HA THR A 16 5.288 -5.777 2.036 1.00 0.00 H new ATOM 0 HB THR A 16 5.189 -3.136 1.670 1.00 0.00 H new ATOM 0 HG1 THR A 16 3.001 -3.996 0.056 1.00 0.00 H new ATOM 0 HG21 THR A 16 5.509 -3.580 -0.738 1.00 0.00 H new ATOM 0 HG22 THR A 16 6.395 -4.749 0.271 1.00 0.00 H new ATOM 0 HG23 THR A 16 4.870 -5.225 -0.513 1.00 0.00 H new ATOM 212 N GLN A 17 5.820 -4.336 4.049 1.00 0.00 N ATOM 213 CA GLN A 17 6.130 -3.892 5.410 1.00 0.00 C ATOM 214 C GLN A 17 5.661 -2.468 5.701 1.00 0.00 C ATOM 215 O GLN A 17 5.960 -1.539 4.950 1.00 0.00 O ATOM 216 CB GLN A 17 7.638 -3.987 5.670 1.00 0.00 C ATOM 217 CG GLN A 17 8.259 -5.312 5.249 1.00 0.00 C ATOM 218 CD GLN A 17 8.895 -5.250 3.871 1.00 0.00 C ATOM 219 OE1 GLN A 17 8.267 -4.831 2.896 1.00 0.00 O ATOM 220 NE2 GLN A 17 10.147 -5.668 3.780 1.00 0.00 N ATOM 0 H GLN A 17 6.642 -4.459 3.458 1.00 0.00 H new ATOM 0 HA GLN A 17 5.584 -4.558 6.078 1.00 0.00 H new ATOM 0 HB2 GLN A 17 8.139 -3.178 5.139 1.00 0.00 H new ATOM 0 HB3 GLN A 17 7.823 -3.833 6.733 1.00 0.00 H new ATOM 0 HG2 GLN A 17 9.013 -5.604 5.980 1.00 0.00 H new ATOM 0 HG3 GLN A 17 7.492 -6.087 5.256 1.00 0.00 H new ATOM 0 HE21 GLN A 17 10.633 -6.008 4.610 1.00 0.00 H new ATOM 0 HE22 GLN A 17 10.626 -5.651 2.880 1.00 0.00 H new ATOM 229 N GLY A 18 4.950 -2.322 6.823 1.00 0.00 N ATOM 230 CA GLY A 18 4.452 -1.025 7.271 1.00 0.00 C ATOM 231 C GLY A 18 3.606 -0.311 6.238 1.00 0.00 C ATOM 232 O GLY A 18 3.547 0.919 6.217 1.00 0.00 O ATOM 0 H GLY A 18 4.706 -3.096 7.441 1.00 0.00 H new ATOM 0 HA2 GLY A 18 3.863 -1.165 8.177 1.00 0.00 H new ATOM 0 HA3 GLY A 18 5.299 -0.392 7.536 1.00 0.00 H new ATOM 236 N CYS A 19 2.956 -1.078 5.387 1.00 0.00 N ATOM 237 CA CYS A 19 2.119 -0.521 4.344 1.00 0.00 C ATOM 238 C CYS A 19 0.660 -0.496 4.772 1.00 0.00 C ATOM 239 O CYS A 19 0.149 -1.459 5.339 1.00 0.00 O ATOM 240 CB CYS A 19 2.327 -1.324 3.066 1.00 0.00 C ATOM 241 SG CYS A 19 4.002 -1.095 2.385 1.00 0.00 S ATOM 0 H CYS A 19 2.992 -2.097 5.398 1.00 0.00 H new ATOM 0 HA CYS A 19 2.403 0.515 4.156 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.160 -2.382 3.270 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.589 -1.022 2.323 1.00 0.00 H new ATOM 246 N THR A 20 0.000 0.620 4.508 1.00 0.00 N ATOM 247 CA THR A 20 -1.395 0.779 4.872 1.00 0.00 C ATOM 248 C THR A 20 -2.253 0.874 3.626 1.00 0.00 C ATOM 249 O THR A 20 -1.861 1.508 2.645 1.00 0.00 O ATOM 250 CB THR A 20 -1.622 2.030 5.750 1.00 0.00 C ATOM 251 OG1 THR A 20 -1.045 3.193 5.130 1.00 0.00 O ATOM 252 CG2 THR A 20 -1.020 1.839 7.134 1.00 0.00 C ATOM 0 H THR A 20 0.410 1.429 4.042 1.00 0.00 H new ATOM 0 HA THR A 20 -1.681 -0.098 5.452 1.00 0.00 H new ATOM 0 HB THR A 20 -2.698 2.175 5.852 1.00 0.00 H new ATOM 0 HG1 THR A 20 -0.089 3.042 4.979 1.00 0.00 H new ATOM 0 HG21 THR A 20 -1.193 2.733 7.733 1.00 0.00 H new ATOM 0 HG22 THR A 20 -1.487 0.982 7.619 1.00 0.00 H new ATOM 0 HG23 THR A 20 0.052 1.665 7.044 1.00 0.00 H new ATOM 260 N CYS A 21 -3.411 0.241 3.661 1.00 0.00 N ATOM 261 CA CYS A 21 -4.306 0.261 2.523 1.00 0.00 C ATOM 262 C CYS A 21 -4.938 1.629 2.339 1.00 0.00 C ATOM 263 O CYS A 21 -5.705 2.099 3.176 1.00 0.00 O ATOM 264 CB CYS A 21 -5.389 -0.809 2.655 1.00 0.00 C ATOM 265 SG CYS A 21 -4.974 -2.372 1.819 1.00 0.00 S ATOM 0 H CYS A 21 -3.751 -0.291 4.462 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.709 0.041 1.638 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -5.565 -1.008 3.712 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -6.322 -0.423 2.244 1.00 0.00 H new ATOM 270 N SER A 22 -4.609 2.254 1.228 1.00 0.00 N ATOM 271 CA SER A 22 -5.132 3.554 0.882 1.00 0.00 C ATOM 272 C SER A 22 -5.521 3.517 -0.580 1.00 0.00 C ATOM 273 O SER A 22 -4.725 3.858 -1.452 1.00 0.00 O ATOM 274 CB SER A 22 -4.090 4.634 1.166 1.00 0.00 C ATOM 275 OG SER A 22 -3.719 4.606 2.538 1.00 0.00 O ATOM 0 H SER A 22 -3.966 1.869 0.536 1.00 0.00 H new ATOM 0 HA SER A 22 -6.008 3.797 1.483 1.00 0.00 H new ATOM 0 HB2 SER A 22 -3.211 4.476 0.540 1.00 0.00 H new ATOM 0 HB3 SER A 22 -4.492 5.614 0.910 1.00 0.00 H new ATOM 0 HG SER A 22 -2.981 3.974 2.664 1.00 0.00 H new ATOM 281 N TRP A 23 -6.735 3.023 -0.817 1.00 0.00 N ATOM 282 CA TRP A 23 -7.284 2.839 -2.159 1.00 0.00 C ATOM 283 C TRP A 23 -6.817 3.910 -3.137 1.00 0.00 C ATOM 284 O TRP A 23 -6.957 5.108 -2.891 1.00 0.00 O ATOM 285 CB TRP A 23 -8.814 2.824 -2.109 1.00 0.00 C ATOM 286 CG TRP A 23 -9.439 2.340 -3.384 1.00 0.00 C ATOM 287 CD1 TRP A 23 -9.402 1.070 -3.882 1.00 0.00 C ATOM 288 CD2 TRP A 23 -10.174 3.122 -4.334 1.00 0.00 C ATOM 289 NE1 TRP A 23 -10.074 1.010 -5.076 1.00 0.00 N ATOM 290 CE2 TRP A 23 -10.559 2.256 -5.376 1.00 0.00 C ATOM 291 CE3 TRP A 23 -10.547 4.465 -4.403 1.00 0.00 C ATOM 292 CZ2 TRP A 23 -11.297 2.693 -6.472 1.00 0.00 C ATOM 293 CZ3 TRP A 23 -11.280 4.898 -5.492 1.00 0.00 C ATOM 294 CH2 TRP A 23 -11.650 4.014 -6.514 1.00 0.00 C ATOM 0 H TRP A 23 -7.372 2.736 -0.074 1.00 0.00 H new ATOM 0 HA TRP A 23 -6.913 1.880 -2.521 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -9.139 2.186 -1.287 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -9.175 3.830 -1.893 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -8.914 0.233 -3.405 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -10.193 0.174 -5.648 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -10.268 5.154 -3.619 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -11.581 2.013 -7.262 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -11.573 5.936 -5.556 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -12.225 4.382 -7.351 1.00 0.00 H new ATOM 305 N PRO A 24 -6.235 3.470 -4.258 1.00 0.00 N ATOM 306 CA PRO A 24 -6.059 2.064 -4.573 1.00 0.00 C ATOM 307 C PRO A 24 -4.620 1.553 -4.389 1.00 0.00 C ATOM 308 O PRO A 24 -4.182 0.680 -5.136 1.00 0.00 O ATOM 309 CB PRO A 24 -6.419 2.069 -6.058 1.00 0.00 C ATOM 310 CG PRO A 24 -5.992 3.427 -6.561 1.00 0.00 C ATOM 311 CD PRO A 24 -5.722 4.295 -5.347 1.00 0.00 C ATOM 0 HA PRO A 24 -6.648 1.413 -3.927 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -5.903 1.271 -6.592 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -7.488 1.912 -6.205 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -5.099 3.344 -7.180 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -6.771 3.868 -7.183 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -4.660 4.511 -5.229 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -6.237 5.254 -5.409 1.00 0.00 H new ATOM 319 N ILE A 25 -3.872 2.081 -3.424 1.00 0.00 N ATOM 320 CA ILE A 25 -2.486 1.637 -3.246 1.00 0.00 C ATOM 321 C ILE A 25 -2.039 1.583 -1.785 1.00 0.00 C ATOM 322 O ILE A 25 -2.615 2.220 -0.901 1.00 0.00 O ATOM 323 CB ILE A 25 -1.523 2.540 -4.063 1.00 0.00 C ATOM 324 CG1 ILE A 25 -0.049 2.178 -3.826 1.00 0.00 C ATOM 325 CG2 ILE A 25 -1.768 4.010 -3.747 1.00 0.00 C ATOM 326 CD1 ILE A 25 0.912 2.893 -4.751 1.00 0.00 C ATOM 0 H ILE A 25 -4.187 2.796 -2.769 1.00 0.00 H new ATOM 0 HA ILE A 25 -2.447 0.613 -3.617 1.00 0.00 H new ATOM 0 HB ILE A 25 -1.735 2.365 -5.118 1.00 0.00 H new ATOM 0 HG12 ILE A 25 0.212 2.413 -2.794 1.00 0.00 H new ATOM 0 HG13 ILE A 25 0.076 1.102 -3.949 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -1.083 4.626 -4.330 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -2.796 4.270 -4.001 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -1.601 4.187 -2.685 1.00 0.00 H new ATOM 0 HD11 ILE A 25 1.933 2.586 -4.523 1.00 0.00 H new ATOM 0 HD12 ILE A 25 0.679 2.639 -5.785 1.00 0.00 H new ATOM 0 HD13 ILE A 25 0.817 3.970 -4.612 1.00 0.00 H new ATOM 338 N CYS A 26 -0.988 0.812 -1.564 1.00 0.00 N ATOM 339 CA CYS A 26 -0.387 0.649 -0.251 1.00 0.00 C ATOM 340 C CYS A 26 0.497 1.848 0.074 1.00 0.00 C ATOM 341 O CYS A 26 1.261 2.309 -0.774 1.00 0.00 O ATOM 342 CB CYS A 26 0.467 -0.611 -0.218 1.00 0.00 C ATOM 343 SG CYS A 26 -0.451 -2.168 -0.351 1.00 0.00 S ATOM 0 H CYS A 26 -0.524 0.277 -2.298 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.187 0.571 0.485 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.189 -0.563 -1.033 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.036 -0.621 0.712 1.00 0.00 H new ATOM 348 N LYS A 27 0.397 2.348 1.291 1.00 0.00 N ATOM 349 CA LYS A 27 1.192 3.492 1.709 1.00 0.00 C ATOM 350 C LYS A 27 1.943 3.199 3.007 1.00 0.00 C ATOM 351 O LYS A 27 1.337 2.994 4.059 1.00 0.00 O ATOM 352 CB LYS A 27 0.278 4.715 1.855 1.00 0.00 C ATOM 353 CG LYS A 27 0.837 5.821 2.735 1.00 0.00 C ATOM 354 CD LYS A 27 0.003 7.095 2.651 1.00 0.00 C ATOM 355 CE LYS A 27 -1.494 6.817 2.733 1.00 0.00 C ATOM 356 NZ LYS A 27 -1.868 6.026 3.941 1.00 0.00 N ATOM 0 H LYS A 27 -0.227 1.981 2.010 1.00 0.00 H new ATOM 0 HA LYS A 27 1.945 3.701 0.949 1.00 0.00 H new ATOM 0 HB2 LYS A 27 0.078 5.123 0.864 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -0.678 4.391 2.265 1.00 0.00 H new ATOM 0 HG2 LYS A 27 0.872 5.478 3.769 1.00 0.00 H new ATOM 0 HG3 LYS A 27 1.862 6.039 2.436 1.00 0.00 H new ATOM 0 HD2 LYS A 27 0.290 7.767 3.460 1.00 0.00 H new ATOM 0 HD3 LYS A 27 0.223 7.609 1.716 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -2.035 7.763 2.742 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -1.809 6.278 1.839 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -2.726 5.473 3.742 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -1.090 5.381 4.188 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -2.049 6.671 4.736 1.00 0.00 H new ATOM 370 N ARG A 28 3.266 3.199 2.922 1.00 0.00 N ATOM 371 CA ARG A 28 4.124 2.955 4.072 1.00 0.00 C ATOM 372 C ARG A 28 4.743 4.255 4.551 1.00 0.00 C ATOM 373 O ARG A 28 5.330 4.993 3.765 1.00 0.00 O ATOM 374 CB ARG A 28 5.235 1.959 3.731 1.00 0.00 C ATOM 375 CG ARG A 28 6.033 2.324 2.486 1.00 0.00 C ATOM 376 CD ARG A 28 7.240 1.420 2.303 1.00 0.00 C ATOM 377 NE ARG A 28 6.874 0.007 2.339 1.00 0.00 N ATOM 378 CZ ARG A 28 7.715 -0.993 2.089 1.00 0.00 C ATOM 379 NH1 ARG A 28 8.966 -0.743 1.714 1.00 0.00 N ATOM 380 NH2 ARG A 28 7.295 -2.245 2.203 1.00 0.00 N ATOM 0 H ARG A 28 3.774 3.368 2.054 1.00 0.00 H new ATOM 0 HA ARG A 28 3.506 2.531 4.864 1.00 0.00 H new ATOM 0 HB2 ARG A 28 5.916 1.886 4.579 1.00 0.00 H new ATOM 0 HB3 ARG A 28 4.794 0.972 3.591 1.00 0.00 H new ATOM 0 HG2 ARG A 28 5.390 2.253 1.609 1.00 0.00 H new ATOM 0 HG3 ARG A 28 6.363 3.360 2.557 1.00 0.00 H new ATOM 0 HD2 ARG A 28 7.721 1.646 1.352 1.00 0.00 H new ATOM 0 HD3 ARG A 28 7.970 1.626 3.086 1.00 0.00 H new ATOM 0 HE ARG A 28 5.909 -0.229 2.571 1.00 0.00 H new ATOM 0 HH11 ARG A 28 9.286 0.220 1.616 1.00 0.00 H new ATOM 0 HH12 ARG A 28 9.605 -1.515 1.524 1.00 0.00 H new ATOM 0 HH21 ARG A 28 6.332 -2.437 2.481 1.00 0.00 H new ATOM 0 HH22 ARG A 28 7.934 -3.017 2.013 1.00 0.00 H new ATOM 394 N ASN A 29 4.605 4.520 5.843 1.00 0.00 N ATOM 395 CA ASN A 29 5.149 5.733 6.466 1.00 0.00 C ATOM 396 C ASN A 29 4.740 6.988 5.684 1.00 0.00 C ATOM 397 O ASN A 29 5.531 7.905 5.491 1.00 0.00 O ATOM 398 CB ASN A 29 6.678 5.646 6.567 1.00 0.00 C ATOM 399 CG ASN A 29 7.229 6.380 7.778 1.00 0.00 C ATOM 400 OD1 ASN A 29 6.985 7.566 7.975 1.00 0.00 O ATOM 401 ND2 ASN A 29 7.986 5.670 8.603 1.00 0.00 N ATOM 0 H ASN A 29 4.115 3.906 6.493 1.00 0.00 H new ATOM 0 HA ASN A 29 4.733 5.808 7.471 1.00 0.00 H new ATOM 0 HB2 ASN A 29 6.976 4.599 6.616 1.00 0.00 H new ATOM 0 HB3 ASN A 29 7.122 6.062 5.662 1.00 0.00 H new ATOM 0 HD21 ASN A 29 8.386 6.108 9.433 1.00 0.00 H new ATOM 0 HD22 ASN A 29 8.168 4.686 8.408 1.00 0.00 H new