USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 210 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 CYS H1 : A 1 CYS N : A 33 ASP C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 33 ASP C :(NH2R) USER MOD Single : A 1 CYS N :NH3+ 153:sc= 0.281 (180deg=0.057) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.0655 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 69:sc= 1.2 USER MOD Single : A 13 LYS NZ :NH3+ 149:sc= -2.09! (180deg=-3.95!) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ -166:sc= 1.21 (180deg=0.894) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -0.0486 K(o=-0.049,f=-1.8) USER MOD Single : A 30 THR OG1 : rot 85:sc= 0.0719 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 0.738 0.998 -6.057 1.00 0.00 N ATOM 2 CA CYS A 1 0.678 -0.452 -6.051 1.00 0.00 C ATOM 3 C CYS A 1 -0.734 -0.897 -6.394 1.00 0.00 C ATOM 4 O CYS A 1 -1.706 -0.394 -5.830 1.00 0.00 O ATOM 5 CB CYS A 1 1.090 -1.022 -4.690 1.00 0.00 C ATOM 6 SG CYS A 1 2.679 -0.396 -4.063 1.00 0.00 S ATOM 0 H3 CYS A 1 1.493 1.317 -5.416 1.00 0.00 H new ATOM 0 HA CYS A 1 1.378 -0.830 -6.796 1.00 0.00 H new ATOM 0 HB2 CYS A 1 0.311 -0.793 -3.963 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.146 -2.108 -4.766 1.00 0.00 H new ATOM 11 N GLY A 2 -0.835 -1.837 -7.320 1.00 0.00 N ATOM 12 CA GLY A 2 -2.127 -2.349 -7.748 1.00 0.00 C ATOM 13 C GLY A 2 -2.789 -3.228 -6.705 1.00 0.00 C ATOM 14 O GLY A 2 -3.080 -4.394 -6.964 1.00 0.00 O ATOM 0 H GLY A 2 -0.036 -2.262 -7.791 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -2.785 -1.512 -7.981 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -1.999 -2.919 -8.668 1.00 0.00 H new ATOM 18 N GLU A 3 -3.022 -2.667 -5.528 1.00 0.00 N ATOM 19 CA GLU A 3 -3.644 -3.391 -4.434 1.00 0.00 C ATOM 20 C GLU A 3 -4.544 -2.486 -3.614 1.00 0.00 C ATOM 21 O GLU A 3 -4.420 -1.261 -3.639 1.00 0.00 O ATOM 22 CB GLU A 3 -2.598 -3.986 -3.497 1.00 0.00 C ATOM 23 CG GLU A 3 -1.965 -5.275 -3.980 1.00 0.00 C ATOM 24 CD GLU A 3 -1.307 -6.019 -2.841 1.00 0.00 C ATOM 25 OE1 GLU A 3 -2.023 -6.406 -1.896 1.00 0.00 O ATOM 26 OE2 GLU A 3 -0.074 -6.191 -2.867 1.00 0.00 O ATOM 0 H GLU A 3 -2.785 -1.700 -5.306 1.00 0.00 H new ATOM 0 HA GLU A 3 -4.233 -4.188 -4.888 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -1.811 -3.249 -3.341 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -3.062 -4.168 -2.527 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -2.725 -5.907 -4.440 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -1.225 -5.054 -4.750 1.00 0.00 H new ATOM 33 N SER A 4 -5.420 -3.114 -2.859 1.00 0.00 N ATOM 34 CA SER A 4 -6.336 -2.418 -1.981 1.00 0.00 C ATOM 35 C SER A 4 -6.361 -3.145 -0.643 1.00 0.00 C ATOM 36 O SER A 4 -6.491 -4.370 -0.601 1.00 0.00 O ATOM 37 CB SER A 4 -7.731 -2.365 -2.602 1.00 0.00 C ATOM 38 OG SER A 4 -7.689 -1.791 -3.897 1.00 0.00 O ATOM 0 H SER A 4 -5.517 -4.129 -2.837 1.00 0.00 H new ATOM 0 HA SER A 4 -6.006 -1.390 -1.831 1.00 0.00 H new ATOM 0 HB2 SER A 4 -8.146 -3.371 -2.660 1.00 0.00 H new ATOM 0 HB3 SER A 4 -8.395 -1.783 -1.964 1.00 0.00 H new ATOM 0 HG SER A 4 -8.593 -1.769 -4.275 1.00 0.00 H new ATOM 44 N CYS A 5 -6.187 -2.399 0.440 1.00 0.00 N ATOM 45 CA CYS A 5 -6.140 -2.975 1.784 1.00 0.00 C ATOM 46 C CYS A 5 -7.497 -3.509 2.246 1.00 0.00 C ATOM 47 O CYS A 5 -8.092 -2.998 3.197 1.00 0.00 O ATOM 48 CB CYS A 5 -5.609 -1.933 2.774 1.00 0.00 C ATOM 49 SG CYS A 5 -6.573 -0.383 2.827 1.00 0.00 S ATOM 0 H CYS A 5 -6.075 -1.385 0.416 1.00 0.00 H new ATOM 0 HA CYS A 5 -5.465 -3.830 1.749 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.594 -2.372 3.772 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.577 -1.696 2.515 1.00 0.00 H new ATOM 54 N PHE A 6 -7.978 -4.550 1.578 1.00 0.00 N ATOM 55 CA PHE A 6 -9.248 -5.166 1.935 1.00 0.00 C ATOM 56 C PHE A 6 -9.132 -5.828 3.300 1.00 0.00 C ATOM 57 O PHE A 6 -10.053 -5.772 4.110 1.00 0.00 O ATOM 58 CB PHE A 6 -9.666 -6.203 0.887 1.00 0.00 C ATOM 59 CG PHE A 6 -10.435 -5.630 -0.272 1.00 0.00 C ATOM 60 CD1 PHE A 6 -10.073 -4.420 -0.841 1.00 0.00 C ATOM 61 CD2 PHE A 6 -11.526 -6.309 -0.792 1.00 0.00 C ATOM 62 CE1 PHE A 6 -10.785 -3.899 -1.906 1.00 0.00 C ATOM 63 CE2 PHE A 6 -12.241 -5.793 -1.856 1.00 0.00 C ATOM 64 CZ PHE A 6 -11.869 -4.586 -2.413 1.00 0.00 C ATOM 0 H PHE A 6 -7.506 -4.985 0.785 1.00 0.00 H new ATOM 0 HA PHE A 6 -10.011 -4.388 1.971 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -8.773 -6.700 0.507 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -10.274 -6.967 1.370 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -9.226 -3.878 -0.449 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -11.821 -7.254 -0.360 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -10.493 -2.955 -2.341 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -13.089 -6.333 -2.251 1.00 0.00 H new ATOM 0 HZ PHE A 6 -12.426 -4.180 -3.245 1.00 0.00 H new ATOM 74 N LEU A 7 -7.981 -6.438 3.548 1.00 0.00 N ATOM 75 CA LEU A 7 -7.725 -7.105 4.819 1.00 0.00 C ATOM 76 C LEU A 7 -6.903 -6.206 5.733 1.00 0.00 C ATOM 77 O LEU A 7 -5.926 -6.645 6.340 1.00 0.00 O ATOM 78 CB LEU A 7 -6.997 -8.433 4.588 1.00 0.00 C ATOM 79 CG LEU A 7 -7.762 -9.459 3.746 1.00 0.00 C ATOM 80 CD1 LEU A 7 -6.921 -10.709 3.539 1.00 0.00 C ATOM 81 CD2 LEU A 7 -9.086 -9.813 4.407 1.00 0.00 C ATOM 0 H LEU A 7 -7.208 -6.485 2.885 1.00 0.00 H new ATOM 0 HA LEU A 7 -8.681 -7.311 5.300 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -6.044 -8.226 4.102 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -6.771 -8.878 5.557 1.00 0.00 H new ATOM 0 HG LEU A 7 -7.971 -9.017 2.772 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -7.479 -11.428 2.939 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -5.998 -10.445 3.023 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -6.683 -11.151 4.506 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -9.615 -10.543 3.794 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -8.898 -10.236 5.394 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -9.695 -8.914 4.507 1.00 0.00 H new ATOM 93 N GLY A 8 -7.294 -4.940 5.814 1.00 0.00 N ATOM 94 CA GLY A 8 -6.580 -3.985 6.645 1.00 0.00 C ATOM 95 C GLY A 8 -5.314 -3.478 5.980 1.00 0.00 C ATOM 96 O GLY A 8 -5.057 -2.276 5.949 1.00 0.00 O ATOM 0 H GLY A 8 -8.097 -4.555 5.317 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -7.233 -3.142 6.869 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.326 -4.453 7.596 1.00 0.00 H new ATOM 100 N THR A 9 -4.531 -4.395 5.438 1.00 0.00 N ATOM 101 CA THR A 9 -3.293 -4.053 4.764 1.00 0.00 C ATOM 102 C THR A 9 -3.161 -4.856 3.474 1.00 0.00 C ATOM 103 O THR A 9 -3.832 -5.876 3.298 1.00 0.00 O ATOM 104 CB THR A 9 -2.066 -4.309 5.672 1.00 0.00 C ATOM 105 OG1 THR A 9 -0.859 -3.928 4.998 1.00 0.00 O ATOM 106 CG2 THR A 9 -1.981 -5.772 6.084 1.00 0.00 C ATOM 0 H THR A 9 -4.736 -5.394 5.453 1.00 0.00 H new ATOM 0 HA THR A 9 -3.323 -2.989 4.528 1.00 0.00 H new ATOM 0 HB THR A 9 -2.186 -3.703 6.570 1.00 0.00 H new ATOM 0 HG1 THR A 9 -0.091 -4.093 5.584 1.00 0.00 H new ATOM 0 HG21 THR A 9 -1.109 -5.921 6.721 1.00 0.00 H new ATOM 0 HG22 THR A 9 -2.882 -6.049 6.632 1.00 0.00 H new ATOM 0 HG23 THR A 9 -1.891 -6.396 5.195 1.00 0.00 H new ATOM 114 N CYS A 10 -2.306 -4.387 2.576 1.00 0.00 N ATOM 115 CA CYS A 10 -2.085 -5.061 1.306 1.00 0.00 C ATOM 116 C CYS A 10 -1.028 -6.156 1.458 1.00 0.00 C ATOM 117 O CYS A 10 -0.474 -6.347 2.546 1.00 0.00 O ATOM 118 CB CYS A 10 -1.674 -4.049 0.237 1.00 0.00 C ATOM 119 SG CYS A 10 -3.019 -2.913 -0.243 1.00 0.00 S ATOM 0 H CYS A 10 -1.753 -3.540 2.705 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.016 -5.533 0.992 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -0.830 -3.466 0.605 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.329 -4.586 -0.647 1.00 0.00 H new ATOM 124 N TYR A 11 -0.765 -6.883 0.379 1.00 0.00 N ATOM 125 CA TYR A 11 0.202 -7.971 0.403 1.00 0.00 C ATOM 126 C TYR A 11 1.617 -7.490 0.088 1.00 0.00 C ATOM 127 O TYR A 11 2.577 -7.911 0.744 1.00 0.00 O ATOM 128 CB TYR A 11 -0.199 -9.072 -0.587 1.00 0.00 C ATOM 129 CG TYR A 11 -1.456 -9.829 -0.205 1.00 0.00 C ATOM 130 CD1 TYR A 11 -2.675 -9.176 -0.051 1.00 0.00 C ATOM 131 CD2 TYR A 11 -1.420 -11.202 -0.001 1.00 0.00 C ATOM 132 CE1 TYR A 11 -3.817 -9.869 0.297 1.00 0.00 C ATOM 133 CE2 TYR A 11 -2.560 -11.902 0.347 1.00 0.00 C ATOM 134 CZ TYR A 11 -3.754 -11.231 0.494 1.00 0.00 C ATOM 135 OH TYR A 11 -4.891 -11.925 0.839 1.00 0.00 O ATOM 0 H TYR A 11 -1.211 -6.737 -0.527 1.00 0.00 H new ATOM 0 HA TYR A 11 0.201 -8.373 1.416 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -0.343 -8.625 -1.570 1.00 0.00 H new ATOM 0 HB3 TYR A 11 0.624 -9.781 -0.677 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -2.729 -8.109 -0.206 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -0.486 -11.732 -0.116 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -4.755 -9.346 0.414 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -2.515 -12.970 0.503 1.00 0.00 H new ATOM 0 HH TYR A 11 -4.676 -12.876 0.940 1.00 0.00 H new ATOM 145 N THR A 12 1.757 -6.628 -0.915 1.00 0.00 N ATOM 146 CA THR A 12 3.069 -6.126 -1.295 1.00 0.00 C ATOM 147 C THR A 12 3.676 -5.300 -0.166 1.00 0.00 C ATOM 148 O THR A 12 3.208 -4.201 0.152 1.00 0.00 O ATOM 149 CB THR A 12 3.008 -5.289 -2.591 1.00 0.00 C ATOM 150 OG1 THR A 12 2.369 -6.044 -3.628 1.00 0.00 O ATOM 151 CG2 THR A 12 4.405 -4.895 -3.048 1.00 0.00 C ATOM 0 H THR A 12 0.984 -6.266 -1.474 1.00 0.00 H new ATOM 0 HA THR A 12 3.705 -6.991 -1.485 1.00 0.00 H new ATOM 0 HB THR A 12 2.436 -4.384 -2.385 1.00 0.00 H new ATOM 0 HG1 THR A 12 1.418 -6.152 -3.416 1.00 0.00 H new ATOM 0 HG21 THR A 12 4.336 -4.306 -3.963 1.00 0.00 H new ATOM 0 HG22 THR A 12 4.889 -4.303 -2.271 1.00 0.00 H new ATOM 0 HG23 THR A 12 4.992 -5.793 -3.238 1.00 0.00 H new ATOM 159 N LYS A 13 4.719 -5.851 0.446 1.00 0.00 N ATOM 160 CA LYS A 13 5.394 -5.189 1.548 1.00 0.00 C ATOM 161 C LYS A 13 6.042 -3.904 1.069 1.00 0.00 C ATOM 162 O LYS A 13 6.834 -3.903 0.128 1.00 0.00 O ATOM 163 CB LYS A 13 6.429 -6.126 2.177 1.00 0.00 C ATOM 164 CG LYS A 13 7.069 -5.577 3.444 1.00 0.00 C ATOM 165 CD LYS A 13 7.962 -6.608 4.127 1.00 0.00 C ATOM 166 CE LYS A 13 7.158 -7.644 4.911 1.00 0.00 C ATOM 167 NZ LYS A 13 6.370 -8.553 4.027 1.00 0.00 N ATOM 0 H LYS A 13 5.113 -6.757 0.194 1.00 0.00 H new ATOM 0 HA LYS A 13 4.659 -4.935 2.312 1.00 0.00 H new ATOM 0 HB2 LYS A 13 5.950 -7.078 2.407 1.00 0.00 H new ATOM 0 HB3 LYS A 13 7.211 -6.331 1.446 1.00 0.00 H new ATOM 0 HG2 LYS A 13 7.658 -4.693 3.199 1.00 0.00 H new ATOM 0 HG3 LYS A 13 6.289 -5.259 4.135 1.00 0.00 H new ATOM 0 HD2 LYS A 13 8.568 -7.114 3.376 1.00 0.00 H new ATOM 0 HD3 LYS A 13 8.650 -6.099 4.802 1.00 0.00 H new ATOM 0 HE2 LYS A 13 7.837 -8.238 5.522 1.00 0.00 H new ATOM 0 HE3 LYS A 13 6.481 -7.131 5.594 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 6.284 -9.487 4.477 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 5.422 -8.153 3.875 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 6.854 -8.653 3.112 1.00 0.00 H new ATOM 181 N GLY A 14 5.666 -2.815 1.706 1.00 0.00 N ATOM 182 CA GLY A 14 6.168 -1.519 1.329 1.00 0.00 C ATOM 183 C GLY A 14 5.030 -0.646 0.870 1.00 0.00 C ATOM 184 O GLY A 14 5.058 0.573 1.029 1.00 0.00 O ATOM 0 H GLY A 14 5.012 -2.806 2.489 1.00 0.00 H new ATOM 0 HA2 GLY A 14 6.676 -1.055 2.175 1.00 0.00 H new ATOM 0 HA3 GLY A 14 6.904 -1.622 0.532 1.00 0.00 H new ATOM 188 N CYS A 15 4.008 -1.292 0.316 1.00 0.00 N ATOM 189 CA CYS A 15 2.829 -0.588 -0.155 1.00 0.00 C ATOM 190 C CYS A 15 1.887 -0.317 1.012 1.00 0.00 C ATOM 191 O CYS A 15 1.306 -1.238 1.586 1.00 0.00 O ATOM 192 CB CYS A 15 2.129 -1.398 -1.252 1.00 0.00 C ATOM 193 SG CYS A 15 3.206 -1.772 -2.672 1.00 0.00 S ATOM 0 H CYS A 15 3.977 -2.303 0.184 1.00 0.00 H new ATOM 0 HA CYS A 15 3.130 0.368 -0.584 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.764 -2.333 -0.826 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.257 -0.845 -1.602 1.00 0.00 H new ATOM 198 N SER A 16 1.754 0.951 1.363 1.00 0.00 N ATOM 199 CA SER A 16 0.903 1.359 2.469 1.00 0.00 C ATOM 200 C SER A 16 -0.409 1.923 1.948 1.00 0.00 C ATOM 201 O SER A 16 -0.415 2.731 1.021 1.00 0.00 O ATOM 202 CB SER A 16 1.630 2.399 3.321 1.00 0.00 C ATOM 203 OG SER A 16 2.916 1.931 3.697 1.00 0.00 O ATOM 0 H SER A 16 2.229 1.722 0.894 1.00 0.00 H new ATOM 0 HA SER A 16 0.679 0.488 3.086 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.726 3.331 2.763 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.043 2.620 4.213 1.00 0.00 H new ATOM 0 HG SER A 16 3.366 2.611 4.240 1.00 0.00 H new ATOM 209 N CYS A 17 -1.514 1.488 2.534 1.00 0.00 N ATOM 210 CA CYS A 17 -2.829 1.948 2.114 1.00 0.00 C ATOM 211 C CYS A 17 -3.008 3.423 2.457 1.00 0.00 C ATOM 212 O CYS A 17 -2.724 3.847 3.578 1.00 0.00 O ATOM 213 CB CYS A 17 -3.924 1.110 2.780 1.00 0.00 C ATOM 214 SG CYS A 17 -5.443 0.940 1.783 1.00 0.00 S ATOM 0 H CYS A 17 -1.526 0.817 3.302 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.910 1.830 1.033 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.528 0.117 2.992 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.180 1.562 3.738 1.00 0.00 H new ATOM 219 N GLY A 18 -3.467 4.197 1.486 1.00 0.00 N ATOM 220 CA GLY A 18 -3.667 5.612 1.690 1.00 0.00 C ATOM 221 C GLY A 18 -4.778 6.159 0.811 1.00 0.00 C ATOM 222 O GLY A 18 -5.795 5.487 0.639 1.00 0.00 O ATOM 0 H GLY A 18 -3.706 3.864 0.552 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -3.908 5.798 2.737 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -2.740 6.144 1.477 1.00 0.00 H new ATOM 226 N GLU A 19 -4.580 7.373 0.274 1.00 0.00 N ATOM 227 CA GLU A 19 -5.563 8.056 -0.582 1.00 0.00 C ATOM 228 C GLU A 19 -6.313 7.100 -1.510 1.00 0.00 C ATOM 229 O GLU A 19 -5.714 6.228 -2.145 1.00 0.00 O ATOM 230 CB GLU A 19 -4.867 9.151 -1.399 1.00 0.00 C ATOM 231 CG GLU A 19 -5.810 9.991 -2.254 1.00 0.00 C ATOM 232 CD GLU A 19 -6.899 10.691 -1.452 1.00 0.00 C ATOM 233 OE1 GLU A 19 -6.980 10.469 -0.224 1.00 0.00 O ATOM 234 OE2 GLU A 19 -7.685 11.448 -2.056 1.00 0.00 O ATOM 0 H GLU A 19 -3.727 7.912 0.423 1.00 0.00 H new ATOM 0 HA GLU A 19 -6.309 8.499 0.077 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -4.329 9.810 -0.718 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -4.124 8.687 -2.047 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -5.229 10.740 -2.793 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -6.276 9.350 -3.002 1.00 0.00 H new ATOM 241 N TRP A 20 -7.638 7.280 -1.557 1.00 0.00 N ATOM 242 CA TRP A 20 -8.535 6.458 -2.377 1.00 0.00 C ATOM 243 C TRP A 20 -8.498 5.004 -1.918 1.00 0.00 C ATOM 244 O TRP A 20 -8.858 4.093 -2.665 1.00 0.00 O ATOM 245 CB TRP A 20 -8.164 6.557 -3.864 1.00 0.00 C ATOM 246 CG TRP A 20 -8.437 7.904 -4.468 1.00 0.00 C ATOM 247 CD1 TRP A 20 -8.800 9.042 -3.808 1.00 0.00 C ATOM 248 CD2 TRP A 20 -8.351 8.255 -5.852 1.00 0.00 C ATOM 249 NE1 TRP A 20 -8.949 10.076 -4.697 1.00 0.00 N ATOM 250 CE2 TRP A 20 -8.679 9.620 -5.959 1.00 0.00 C ATOM 251 CE3 TRP A 20 -8.029 7.547 -7.012 1.00 0.00 C ATOM 252 CZ2 TRP A 20 -8.694 10.289 -7.180 1.00 0.00 C ATOM 253 CZ3 TRP A 20 -8.044 8.212 -8.225 1.00 0.00 C ATOM 254 CH2 TRP A 20 -8.375 9.571 -8.300 1.00 0.00 C ATOM 0 H TRP A 20 -8.120 8.004 -1.024 1.00 0.00 H new ATOM 0 HA TRP A 20 -9.549 6.838 -2.252 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -7.106 6.324 -3.981 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -8.720 5.801 -4.419 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -8.948 9.118 -2.741 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -9.218 11.030 -4.457 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -7.773 6.499 -6.963 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -8.948 11.337 -7.241 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 -7.797 7.675 -9.129 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -8.378 10.062 -9.262 1.00 0.00 H new ATOM 265 N LYS A 21 -8.046 4.812 -0.680 1.00 0.00 N ATOM 266 CA LYS A 21 -7.919 3.494 -0.069 1.00 0.00 C ATOM 267 C LYS A 21 -7.008 2.615 -0.923 1.00 0.00 C ATOM 268 O LYS A 21 -7.249 1.414 -1.092 1.00 0.00 O ATOM 269 CB LYS A 21 -9.294 2.845 0.120 1.00 0.00 C ATOM 270 CG LYS A 21 -9.312 1.773 1.193 1.00 0.00 C ATOM 271 CD LYS A 21 -10.682 1.133 1.330 1.00 0.00 C ATOM 272 CE LYS A 21 -10.699 0.112 2.454 1.00 0.00 C ATOM 273 NZ LYS A 21 -9.619 -0.898 2.293 1.00 0.00 N ATOM 0 H LYS A 21 -7.755 5.575 -0.069 1.00 0.00 H new ATOM 0 HA LYS A 21 -7.471 3.604 0.918 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -10.020 3.617 0.376 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -9.614 2.407 -0.826 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -8.575 1.006 0.953 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -9.018 2.210 2.148 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -11.429 1.903 1.523 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -10.957 0.650 0.392 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -10.582 0.621 3.411 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -11.667 -0.389 2.476 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -9.799 -1.703 2.927 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -9.599 -1.231 1.308 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -8.703 -0.468 2.531 1.00 0.00 H new ATOM 287 N LEU A 22 -5.966 3.231 -1.470 1.00 0.00 N ATOM 288 CA LEU A 22 -5.021 2.521 -2.328 1.00 0.00 C ATOM 289 C LEU A 22 -3.651 2.422 -1.677 1.00 0.00 C ATOM 290 O LEU A 22 -3.178 3.372 -1.057 1.00 0.00 O ATOM 291 CB LEU A 22 -4.899 3.219 -3.685 1.00 0.00 C ATOM 292 CG LEU A 22 -6.177 3.239 -4.527 1.00 0.00 C ATOM 293 CD1 LEU A 22 -5.949 4.009 -5.818 1.00 0.00 C ATOM 294 CD2 LEU A 22 -6.643 1.822 -4.827 1.00 0.00 C ATOM 0 H LEU A 22 -5.753 4.219 -1.336 1.00 0.00 H new ATOM 0 HA LEU A 22 -5.405 1.512 -2.477 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -4.577 4.247 -3.519 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -4.113 2.728 -4.259 1.00 0.00 H new ATOM 0 HG LEU A 22 -6.957 3.743 -3.956 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -6.867 4.014 -6.406 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -5.662 5.034 -5.584 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -5.154 3.531 -6.391 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -7.553 1.857 -5.426 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -5.866 1.292 -5.378 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -6.845 1.300 -3.892 1.00 0.00 H new ATOM 306 N CYS A 23 -3.013 1.271 -1.823 1.00 0.00 N ATOM 307 CA CYS A 23 -1.693 1.058 -1.250 1.00 0.00 C ATOM 308 C CYS A 23 -0.597 1.594 -2.164 1.00 0.00 C ATOM 309 O CYS A 23 -0.572 1.301 -3.356 1.00 0.00 O ATOM 310 CB CYS A 23 -1.456 -0.429 -0.981 1.00 0.00 C ATOM 311 SG CYS A 23 -2.414 -1.096 0.417 1.00 0.00 S ATOM 0 H CYS A 23 -3.387 0.471 -2.333 1.00 0.00 H new ATOM 0 HA CYS A 23 -1.654 1.604 -0.308 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -1.705 -0.994 -1.880 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.395 -0.587 -0.788 1.00 0.00 H new ATOM 316 N TYR A 24 0.321 2.356 -1.590 1.00 0.00 N ATOM 317 CA TYR A 24 1.429 2.908 -2.343 1.00 0.00 C ATOM 318 C TYR A 24 2.741 2.582 -1.644 1.00 0.00 C ATOM 319 O TYR A 24 2.859 2.711 -0.426 1.00 0.00 O ATOM 320 CB TYR A 24 1.262 4.425 -2.549 1.00 0.00 C ATOM 321 CG TYR A 24 0.945 5.214 -1.292 1.00 0.00 C ATOM 322 CD1 TYR A 24 1.920 5.474 -0.336 1.00 0.00 C ATOM 323 CD2 TYR A 24 -0.332 5.716 -1.076 1.00 0.00 C ATOM 324 CE1 TYR A 24 1.629 6.202 0.801 1.00 0.00 C ATOM 325 CE2 TYR A 24 -0.630 6.448 0.056 1.00 0.00 C ATOM 326 CZ TYR A 24 0.353 6.688 0.991 1.00 0.00 C ATOM 327 OH TYR A 24 0.059 7.417 2.122 1.00 0.00 O ATOM 0 H TYR A 24 0.318 2.605 -0.601 1.00 0.00 H new ATOM 0 HA TYR A 24 1.442 2.451 -3.333 1.00 0.00 H new ATOM 0 HB2 TYR A 24 2.179 4.820 -2.986 1.00 0.00 H new ATOM 0 HB3 TYR A 24 0.466 4.592 -3.275 1.00 0.00 H new ATOM 0 HD1 TYR A 24 2.922 5.100 -0.485 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -1.105 5.530 -1.807 1.00 0.00 H new ATOM 0 HE1 TYR A 24 2.397 6.389 1.537 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -1.629 6.831 0.208 1.00 0.00 H new ATOM 0 HH TYR A 24 -0.883 7.686 2.102 1.00 0.00 H new ATOM 337 N GLY A 25 3.704 2.128 -2.418 1.00 0.00 N ATOM 338 CA GLY A 25 4.990 1.758 -1.880 1.00 0.00 C ATOM 339 C GLY A 25 5.795 2.950 -1.421 1.00 0.00 C ATOM 340 O GLY A 25 5.719 4.030 -2.009 1.00 0.00 O ATOM 0 H GLY A 25 3.617 2.007 -3.427 1.00 0.00 H new ATOM 0 HA2 GLY A 25 4.846 1.077 -1.041 1.00 0.00 H new ATOM 0 HA3 GLY A 25 5.554 1.214 -2.638 1.00 0.00 H new ATOM 344 N THR A 26 6.565 2.745 -0.368 1.00 0.00 N ATOM 345 CA THR A 26 7.410 3.779 0.201 1.00 0.00 C ATOM 346 C THR A 26 8.740 3.149 0.600 1.00 0.00 C ATOM 347 O THR A 26 9.116 3.106 1.773 1.00 0.00 O ATOM 348 CB THR A 26 6.740 4.439 1.426 1.00 0.00 C ATOM 349 OG1 THR A 26 5.390 4.797 1.103 1.00 0.00 O ATOM 350 CG2 THR A 26 7.503 5.681 1.871 1.00 0.00 C ATOM 0 H THR A 26 6.622 1.851 0.120 1.00 0.00 H new ATOM 0 HA THR A 26 7.571 4.561 -0.541 1.00 0.00 H new ATOM 0 HB THR A 26 6.748 3.720 2.245 1.00 0.00 H new ATOM 0 HG1 THR A 26 4.967 5.214 1.882 1.00 0.00 H new ATOM 0 HG21 THR A 26 7.007 6.123 2.735 1.00 0.00 H new ATOM 0 HG22 THR A 26 8.522 5.405 2.140 1.00 0.00 H new ATOM 0 HG23 THR A 26 7.526 6.405 1.056 1.00 0.00 H new ATOM 358 N ASN A 27 9.437 2.630 -0.393 1.00 0.00 N ATOM 359 CA ASN A 27 10.711 1.966 -0.165 1.00 0.00 C ATOM 360 C ASN A 27 11.851 2.958 -0.247 1.00 0.00 C ATOM 361 O ASN A 27 12.093 3.549 -1.295 1.00 0.00 O ATOM 362 CB ASN A 27 10.918 0.834 -1.178 1.00 0.00 C ATOM 363 CG ASN A 27 9.969 -0.329 -0.955 1.00 0.00 C ATOM 364 OD1 ASN A 27 8.752 -0.158 -0.918 1.00 0.00 O ATOM 365 ND2 ASN A 27 10.519 -1.526 -0.810 1.00 0.00 N ATOM 0 H ASN A 27 9.143 2.655 -1.369 1.00 0.00 H new ATOM 0 HA ASN A 27 10.697 1.537 0.837 1.00 0.00 H new ATOM 0 HB2 ASN A 27 10.779 1.224 -2.186 1.00 0.00 H new ATOM 0 HB3 ASN A 27 11.946 0.477 -1.113 1.00 0.00 H new ATOM 0 HD21 ASN A 27 9.928 -2.344 -0.662 1.00 0.00 H new ATOM 0 HD22 ASN A 27 11.533 -1.629 -0.847 1.00 0.00 H new ATOM 372 N GLY A 28 12.542 3.146 0.871 1.00 0.00 N ATOM 373 CA GLY A 28 13.650 4.082 0.916 1.00 0.00 C ATOM 374 C GLY A 28 13.218 5.485 0.543 1.00 0.00 C ATOM 375 O GLY A 28 13.963 6.224 -0.095 1.00 0.00 O ATOM 0 H GLY A 28 12.354 2.665 1.751 1.00 0.00 H new ATOM 0 HA2 GLY A 28 14.080 4.088 1.918 1.00 0.00 H new ATOM 0 HA3 GLY A 28 14.434 3.750 0.235 1.00 0.00 H new ATOM 379 N GLY A 29 12.001 5.842 0.935 1.00 0.00 N ATOM 380 CA GLY A 29 11.475 7.157 0.628 1.00 0.00 C ATOM 381 C GLY A 29 10.903 7.246 -0.776 1.00 0.00 C ATOM 382 O GLY A 29 10.343 8.273 -1.155 1.00 0.00 O ATOM 0 H GLY A 29 11.367 5.241 1.462 1.00 0.00 H new ATOM 0 HA2 GLY A 29 10.698 7.411 1.349 1.00 0.00 H new ATOM 0 HA3 GLY A 29 12.268 7.896 0.740 1.00 0.00 H new ATOM 386 N THR A 30 11.030 6.173 -1.549 1.00 0.00 N ATOM 387 CA THR A 30 10.507 6.159 -2.903 1.00 0.00 C ATOM 388 C THR A 30 9.035 5.781 -2.893 1.00 0.00 C ATOM 389 O THR A 30 8.658 4.715 -2.397 1.00 0.00 O ATOM 390 CB THR A 30 11.279 5.177 -3.797 1.00 0.00 C ATOM 391 OG1 THR A 30 12.690 5.385 -3.643 1.00 0.00 O ATOM 392 CG2 THR A 30 10.897 5.354 -5.260 1.00 0.00 C ATOM 0 H THR A 30 11.488 5.309 -1.260 1.00 0.00 H new ATOM 0 HA THR A 30 10.628 7.162 -3.311 1.00 0.00 H new ATOM 0 HB THR A 30 11.020 4.163 -3.491 1.00 0.00 H new ATOM 0 HG1 THR A 30 13.013 4.879 -2.868 1.00 0.00 H new ATOM 0 HG21 THR A 30 11.458 4.647 -5.871 1.00 0.00 H new ATOM 0 HG22 THR A 30 9.829 5.172 -5.382 1.00 0.00 H new ATOM 0 HG23 THR A 30 11.130 6.371 -5.576 1.00 0.00 H new ATOM 400 N ILE A 31 8.219 6.662 -3.439 1.00 0.00 N ATOM 401 CA ILE A 31 6.783 6.453 -3.504 1.00 0.00 C ATOM 402 C ILE A 31 6.388 5.913 -4.875 1.00 0.00 C ATOM 403 O ILE A 31 6.825 6.435 -5.901 1.00 0.00 O ATOM 404 CB ILE A 31 6.010 7.770 -3.249 1.00 0.00 C ATOM 405 CG1 ILE A 31 6.433 8.401 -1.919 1.00 0.00 C ATOM 406 CG2 ILE A 31 4.505 7.526 -3.266 1.00 0.00 C ATOM 407 CD1 ILE A 31 6.082 7.569 -0.705 1.00 0.00 C ATOM 0 H ILE A 31 8.531 7.542 -3.850 1.00 0.00 H new ATOM 0 HA ILE A 31 6.524 5.732 -2.728 1.00 0.00 H new ATOM 0 HB ILE A 31 6.255 8.465 -4.052 1.00 0.00 H new ATOM 0 HG12 ILE A 31 7.510 8.568 -1.934 1.00 0.00 H new ATOM 0 HG13 ILE A 31 5.961 9.379 -1.826 1.00 0.00 H new ATOM 0 HG21 ILE A 31 3.982 8.465 -3.085 1.00 0.00 H new ATOM 0 HG22 ILE A 31 4.212 7.129 -4.238 1.00 0.00 H new ATOM 0 HG23 ILE A 31 4.244 6.809 -2.488 1.00 0.00 H new ATOM 0 HD11 ILE A 31 6.414 8.083 0.197 1.00 0.00 H new ATOM 0 HD12 ILE A 31 5.003 7.424 -0.663 1.00 0.00 H new ATOM 0 HD13 ILE A 31 6.576 6.600 -0.773 1.00 0.00 H new ATOM 419 N PHE A 32 5.556 4.883 -4.891 1.00 0.00 N ATOM 420 CA PHE A 32 5.093 4.290 -6.139 1.00 0.00 C ATOM 421 C PHE A 32 3.758 3.590 -5.924 1.00 0.00 C ATOM 422 O PHE A 32 3.555 2.927 -4.915 1.00 0.00 O ATOM 423 CB PHE A 32 6.143 3.328 -6.720 1.00 0.00 C ATOM 424 CG PHE A 32 6.732 2.357 -5.730 1.00 0.00 C ATOM 425 CD1 PHE A 32 6.065 1.190 -5.391 1.00 0.00 C ATOM 426 CD2 PHE A 32 7.960 2.616 -5.141 1.00 0.00 C ATOM 427 CE1 PHE A 32 6.611 0.302 -4.484 1.00 0.00 C ATOM 428 CE2 PHE A 32 8.510 1.733 -4.234 1.00 0.00 C ATOM 429 CZ PHE A 32 7.835 0.575 -3.904 1.00 0.00 C ATOM 0 H PHE A 32 5.186 4.438 -4.051 1.00 0.00 H new ATOM 0 HA PHE A 32 4.948 5.087 -6.868 1.00 0.00 H new ATOM 0 HB2 PHE A 32 5.686 2.763 -7.533 1.00 0.00 H new ATOM 0 HB3 PHE A 32 6.951 3.916 -7.155 1.00 0.00 H new ATOM 0 HD1 PHE A 32 5.108 0.972 -5.841 1.00 0.00 H new ATOM 0 HD2 PHE A 32 8.493 3.520 -5.395 1.00 0.00 H new ATOM 0 HE1 PHE A 32 6.082 -0.604 -4.229 1.00 0.00 H new ATOM 0 HE2 PHE A 32 9.467 1.948 -3.783 1.00 0.00 H new ATOM 0 HZ PHE A 32 8.263 -0.117 -3.193 1.00 0.00 H new ATOM 439 N ASP A 33 2.844 3.771 -6.863 1.00 0.00 N ATOM 440 CA ASP A 33 1.512 3.177 -6.769 1.00 0.00 C ATOM 441 C ASP A 33 1.573 1.655 -6.848 1.00 0.00 C ATOM 442 O ASP A 33 2.352 1.092 -7.622 1.00 0.00 O ATOM 443 CB ASP A 33 0.607 3.719 -7.879 1.00 0.00 C ATOM 444 CG ASP A 33 -0.760 3.063 -7.883 1.00 0.00 C ATOM 445 OD1 ASP A 33 -1.443 3.109 -6.838 1.00 0.00 O ATOM 446 OD2 ASP A 33 -1.147 2.503 -8.929 1.00 0.00 O ATOM 0 H ASP A 33 2.997 4.327 -7.705 1.00 0.00 H new ATOM 0 HA ASP A 33 1.096 3.451 -5.799 1.00 0.00 H new ATOM 0 HB2 ASP A 33 0.490 4.796 -7.755 1.00 0.00 H new ATOM 0 HB3 ASP A 33 1.086 3.560 -8.845 1.00 0.00 H new TER 451 ASP A 33