USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=12 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= 0.108 (180deg=-0.0513) USER MOD Single : A 4 SER OG : rot 4:sc= 0.171 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 87:sc= 1.27 USER MOD Single : A 13 LYS NZ :NH3+ -160:sc= -0.0949 (180deg=-0.461) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 163:sc= 1.27 (180deg=1.02) 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 :FLIP amide:sc= -0.105 F(o=-1.9!,f=-0.1) USER MOD Single : A 30 THR OG1 : rot 86:sc= 0.013 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 0.923 1.087 -6.217 1.00 0.00 N ATOM 2 CA CYS A 1 0.835 -0.360 -6.150 1.00 0.00 C ATOM 3 C CYS A 1 -0.585 -0.808 -6.457 1.00 0.00 C ATOM 4 O CYS A 1 -1.544 -0.285 -5.887 1.00 0.00 O ATOM 5 CB CYS A 1 1.236 -0.878 -4.764 1.00 0.00 C ATOM 6 SG CYS A 1 2.882 -0.348 -4.193 1.00 0.00 S ATOM 0 H3 CYS A 1 1.691 1.417 -5.598 1.00 0.00 H new ATOM 0 HA CYS A 1 1.524 -0.770 -6.888 1.00 0.00 H new ATOM 0 HB2 CYS A 1 0.492 -0.547 -4.039 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.205 -1.967 -4.777 1.00 0.00 H new ATOM 11 N GLY A 2 -0.709 -1.798 -7.332 1.00 0.00 N ATOM 12 CA GLY A 2 -2.016 -2.339 -7.690 1.00 0.00 C ATOM 13 C GLY A 2 -2.567 -3.226 -6.591 1.00 0.00 C ATOM 14 O GLY A 2 -2.991 -4.355 -6.832 1.00 0.00 O ATOM 0 H GLY A 2 0.077 -2.242 -7.806 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -2.710 -1.521 -7.882 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -1.934 -2.911 -8.614 1.00 0.00 H new ATOM 18 N GLU A 3 -2.520 -2.703 -5.382 1.00 0.00 N ATOM 19 CA GLU A 3 -2.967 -3.398 -4.194 1.00 0.00 C ATOM 20 C GLU A 3 -4.460 -3.247 -3.948 1.00 0.00 C ATOM 21 O GLU A 3 -5.156 -2.493 -4.631 1.00 0.00 O ATOM 22 CB GLU A 3 -2.203 -2.859 -2.995 1.00 0.00 C ATOM 23 CG GLU A 3 -0.927 -3.609 -2.688 1.00 0.00 C ATOM 24 CD GLU A 3 -1.213 -5.000 -2.182 1.00 0.00 C ATOM 25 OE1 GLU A 3 -2.102 -5.142 -1.319 1.00 0.00 O ATOM 26 OE2 GLU A 3 -0.533 -5.944 -2.616 1.00 0.00 O ATOM 0 H GLU A 3 -2.163 -1.766 -5.196 1.00 0.00 H new ATOM 0 HA GLU A 3 -2.773 -4.460 -4.341 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -1.962 -1.811 -3.173 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -2.851 -2.893 -2.119 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -0.312 -3.667 -3.586 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -0.351 -3.060 -1.942 1.00 0.00 H new ATOM 33 N SER A 4 -4.930 -3.964 -2.942 1.00 0.00 N ATOM 34 CA SER A 4 -6.324 -3.936 -2.544 1.00 0.00 C ATOM 35 C SER A 4 -6.432 -4.208 -1.050 1.00 0.00 C ATOM 36 O SER A 4 -6.808 -5.301 -0.628 1.00 0.00 O ATOM 37 CB SER A 4 -7.136 -4.959 -3.342 1.00 0.00 C ATOM 38 OG SER A 4 -7.239 -4.573 -4.703 1.00 0.00 O ATOM 0 H SER A 4 -4.351 -4.585 -2.376 1.00 0.00 H new ATOM 0 HA SER A 4 -6.734 -2.949 -2.755 1.00 0.00 H new ATOM 0 HB2 SER A 4 -6.663 -5.939 -3.272 1.00 0.00 H new ATOM 0 HB3 SER A 4 -8.132 -5.055 -2.911 1.00 0.00 H new ATOM 0 HG SER A 4 -6.706 -3.765 -4.855 1.00 0.00 H new ATOM 44 N CYS A 5 -6.080 -3.202 -0.257 1.00 0.00 N ATOM 45 CA CYS A 5 -6.111 -3.299 1.200 1.00 0.00 C ATOM 46 C CYS A 5 -7.540 -3.325 1.747 1.00 0.00 C ATOM 47 O CYS A 5 -7.892 -2.535 2.620 1.00 0.00 O ATOM 48 CB CYS A 5 -5.336 -2.130 1.812 1.00 0.00 C ATOM 49 SG CYS A 5 -5.593 -0.540 0.950 1.00 0.00 S ATOM 0 H CYS A 5 -5.765 -2.296 -0.605 1.00 0.00 H new ATOM 0 HA CYS A 5 -5.640 -4.242 1.478 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.630 -2.018 2.855 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.272 -2.368 1.805 1.00 0.00 H new ATOM 54 N PHE A 6 -8.357 -4.248 1.248 1.00 0.00 N ATOM 55 CA PHE A 6 -9.731 -4.378 1.714 1.00 0.00 C ATOM 56 C PHE A 6 -9.747 -4.811 3.177 1.00 0.00 C ATOM 57 O PHE A 6 -10.666 -4.486 3.923 1.00 0.00 O ATOM 58 CB PHE A 6 -10.540 -5.346 0.833 1.00 0.00 C ATOM 59 CG PHE A 6 -9.770 -6.530 0.302 1.00 0.00 C ATOM 60 CD1 PHE A 6 -9.125 -7.409 1.157 1.00 0.00 C ATOM 61 CD2 PHE A 6 -9.700 -6.760 -1.062 1.00 0.00 C ATOM 62 CE1 PHE A 6 -8.424 -8.490 0.661 1.00 0.00 C ATOM 63 CE2 PHE A 6 -9.001 -7.840 -1.564 1.00 0.00 C ATOM 64 CZ PHE A 6 -8.362 -8.707 -0.702 1.00 0.00 C ATOM 0 H PHE A 6 -8.091 -4.915 0.523 1.00 0.00 H new ATOM 0 HA PHE A 6 -10.213 -3.403 1.635 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -11.388 -5.714 1.410 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -10.947 -4.789 -0.011 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -9.171 -7.247 2.224 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -10.199 -6.086 -1.742 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -7.924 -9.166 1.339 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -8.955 -8.006 -2.630 1.00 0.00 H new ATOM 0 HZ PHE A 6 -7.815 -9.553 -1.091 1.00 0.00 H new ATOM 74 N LEU A 7 -8.698 -5.517 3.584 1.00 0.00 N ATOM 75 CA LEU A 7 -8.563 -5.965 4.961 1.00 0.00 C ATOM 76 C LEU A 7 -7.699 -4.978 5.741 1.00 0.00 C ATOM 77 O LEU A 7 -7.039 -5.343 6.714 1.00 0.00 O ATOM 78 CB LEU A 7 -7.942 -7.365 5.017 1.00 0.00 C ATOM 79 CG LEU A 7 -8.779 -8.477 4.381 1.00 0.00 C ATOM 80 CD1 LEU A 7 -8.034 -9.802 4.439 1.00 0.00 C ATOM 81 CD2 LEU A 7 -10.129 -8.594 5.071 1.00 0.00 C ATOM 0 H LEU A 7 -7.927 -5.791 2.975 1.00 0.00 H new ATOM 0 HA LEU A 7 -9.554 -6.012 5.412 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -6.972 -7.334 4.521 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -7.759 -7.622 6.060 1.00 0.00 H new ATOM 0 HG LEU A 7 -8.951 -8.222 3.335 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -8.643 -10.582 3.983 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -7.092 -9.714 3.898 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -7.832 -10.061 5.478 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -10.709 -9.390 4.604 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -9.980 -8.825 6.126 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -10.668 -7.651 4.979 1.00 0.00 H new ATOM 93 N GLY A 8 -7.705 -3.724 5.298 1.00 0.00 N ATOM 94 CA GLY A 8 -6.925 -2.686 5.947 1.00 0.00 C ATOM 95 C GLY A 8 -5.448 -2.731 5.590 1.00 0.00 C ATOM 96 O GLY A 8 -4.828 -1.696 5.350 1.00 0.00 O ATOM 0 H GLY A 8 -8.243 -3.406 4.492 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -7.329 -1.712 5.671 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -7.034 -2.782 7.027 1.00 0.00 H new ATOM 100 N THR A 9 -4.881 -3.925 5.568 1.00 0.00 N ATOM 101 CA THR A 9 -3.472 -4.097 5.258 1.00 0.00 C ATOM 102 C THR A 9 -3.268 -4.520 3.805 1.00 0.00 C ATOM 103 O THR A 9 -4.105 -5.209 3.217 1.00 0.00 O ATOM 104 CB THR A 9 -2.814 -5.130 6.203 1.00 0.00 C ATOM 105 OG1 THR A 9 -1.408 -5.225 5.934 1.00 0.00 O ATOM 106 CG2 THR A 9 -3.455 -6.504 6.057 1.00 0.00 C ATOM 0 H THR A 9 -5.378 -4.794 5.762 1.00 0.00 H new ATOM 0 HA THR A 9 -2.991 -3.130 5.407 1.00 0.00 H new ATOM 0 HB THR A 9 -2.967 -4.786 7.226 1.00 0.00 H new ATOM 0 HG1 THR A 9 -1.003 -5.881 6.539 1.00 0.00 H new ATOM 0 HG21 THR A 9 -2.969 -7.206 6.735 1.00 0.00 H new ATOM 0 HG22 THR A 9 -4.515 -6.439 6.301 1.00 0.00 H new ATOM 0 HG23 THR A 9 -3.340 -6.852 5.031 1.00 0.00 H new ATOM 114 N CYS A 10 -2.143 -4.104 3.241 1.00 0.00 N ATOM 115 CA CYS A 10 -1.792 -4.440 1.869 1.00 0.00 C ATOM 116 C CYS A 10 -0.984 -5.733 1.855 1.00 0.00 C ATOM 117 O CYS A 10 -0.397 -6.112 2.872 1.00 0.00 O ATOM 118 CB CYS A 10 -0.979 -3.308 1.233 1.00 0.00 C ATOM 119 SG CYS A 10 -1.645 -1.642 1.556 1.00 0.00 S ATOM 0 H CYS A 10 -1.451 -3.527 3.719 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.706 -4.576 1.291 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.045 -3.357 1.605 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.935 -3.468 0.156 1.00 0.00 H new ATOM 124 N TYR A 11 -0.953 -6.407 0.716 1.00 0.00 N ATOM 125 CA TYR A 11 -0.212 -7.652 0.589 1.00 0.00 C ATOM 126 C TYR A 11 1.232 -7.371 0.186 1.00 0.00 C ATOM 127 O TYR A 11 2.172 -7.969 0.726 1.00 0.00 O ATOM 128 CB TYR A 11 -0.877 -8.584 -0.432 1.00 0.00 C ATOM 129 CG TYR A 11 -2.229 -9.114 0.004 1.00 0.00 C ATOM 130 CD1 TYR A 11 -3.295 -8.256 0.252 1.00 0.00 C ATOM 131 CD2 TYR A 11 -2.435 -10.477 0.173 1.00 0.00 C ATOM 132 CE1 TYR A 11 -4.524 -8.741 0.656 1.00 0.00 C ATOM 133 CE2 TYR A 11 -3.662 -10.970 0.576 1.00 0.00 C ATOM 134 CZ TYR A 11 -4.702 -10.098 0.817 1.00 0.00 C ATOM 135 OH TYR A 11 -5.924 -10.586 1.220 1.00 0.00 O ATOM 0 H TYR A 11 -1.433 -6.112 -0.134 1.00 0.00 H new ATOM 0 HA TYR A 11 -0.216 -8.150 1.559 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -0.995 -8.049 -1.374 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -0.213 -9.427 -0.625 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -3.160 -7.192 0.127 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -1.623 -11.164 -0.014 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -5.341 -8.060 0.845 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -3.805 -12.033 0.701 1.00 0.00 H new ATOM 0 HH TYR A 11 -5.881 -11.563 1.284 1.00 0.00 H new ATOM 145 N THR A 12 1.409 -6.452 -0.755 1.00 0.00 N ATOM 146 CA THR A 12 2.734 -6.085 -1.216 1.00 0.00 C ATOM 147 C THR A 12 3.435 -5.235 -0.161 1.00 0.00 C ATOM 148 O THR A 12 3.108 -4.058 0.037 1.00 0.00 O ATOM 149 CB THR A 12 2.674 -5.324 -2.556 1.00 0.00 C ATOM 150 OG1 THR A 12 1.913 -6.080 -3.508 1.00 0.00 O ATOM 151 CG2 THR A 12 4.073 -5.084 -3.107 1.00 0.00 C ATOM 0 H THR A 12 0.648 -5.949 -1.212 1.00 0.00 H new ATOM 0 HA THR A 12 3.301 -7.002 -1.378 1.00 0.00 H new ATOM 0 HB THR A 12 2.197 -4.360 -2.381 1.00 0.00 H new ATOM 0 HG1 THR A 12 0.962 -5.865 -3.411 1.00 0.00 H new ATOM 0 HG21 THR A 12 4.004 -4.546 -4.052 1.00 0.00 H new ATOM 0 HG22 THR A 12 4.648 -4.493 -2.394 1.00 0.00 H new ATOM 0 HG23 THR A 12 4.569 -6.041 -3.269 1.00 0.00 H new ATOM 159 N LYS A 13 4.395 -5.846 0.523 1.00 0.00 N ATOM 160 CA LYS A 13 5.146 -5.167 1.567 1.00 0.00 C ATOM 161 C LYS A 13 5.877 -3.966 0.996 1.00 0.00 C ATOM 162 O LYS A 13 6.544 -4.061 -0.034 1.00 0.00 O ATOM 163 CB LYS A 13 6.121 -6.134 2.240 1.00 0.00 C ATOM 164 CG LYS A 13 5.427 -7.189 3.089 1.00 0.00 C ATOM 165 CD LYS A 13 6.399 -8.250 3.578 1.00 0.00 C ATOM 166 CE LYS A 13 6.837 -9.169 2.447 1.00 0.00 C ATOM 167 NZ LYS A 13 5.688 -9.918 1.863 1.00 0.00 N ATOM 0 H LYS A 13 4.671 -6.816 0.371 1.00 0.00 H new ATOM 0 HA LYS A 13 4.448 -4.811 2.324 1.00 0.00 H new ATOM 0 HB2 LYS A 13 6.719 -6.628 1.475 1.00 0.00 H new ATOM 0 HB3 LYS A 13 6.810 -5.568 2.867 1.00 0.00 H new ATOM 0 HG2 LYS A 13 4.950 -6.711 3.945 1.00 0.00 H new ATOM 0 HG3 LYS A 13 4.636 -7.662 2.507 1.00 0.00 H new ATOM 0 HD2 LYS A 13 7.273 -7.769 4.017 1.00 0.00 H new ATOM 0 HD3 LYS A 13 5.930 -8.839 4.366 1.00 0.00 H new ATOM 0 HE2 LYS A 13 7.321 -8.580 1.667 1.00 0.00 H new ATOM 0 HE3 LYS A 13 7.579 -9.875 2.820 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 6.041 -10.754 1.355 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 5.048 -10.221 2.625 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 5.173 -9.303 1.202 1.00 0.00 H new ATOM 181 N GLY A 14 5.708 -2.835 1.653 1.00 0.00 N ATOM 182 CA GLY A 14 6.313 -1.611 1.191 1.00 0.00 C ATOM 183 C GLY A 14 5.249 -0.652 0.716 1.00 0.00 C ATOM 184 O GLY A 14 5.417 0.566 0.784 1.00 0.00 O ATOM 0 H GLY A 14 5.157 -2.743 2.506 1.00 0.00 H new ATOM 0 HA2 GLY A 14 6.891 -1.156 1.996 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.009 -1.824 0.380 1.00 0.00 H new ATOM 188 N CYS A 15 4.140 -1.213 0.244 1.00 0.00 N ATOM 189 CA CYS A 15 3.021 -0.419 -0.234 1.00 0.00 C ATOM 190 C CYS A 15 2.096 -0.069 0.933 1.00 0.00 C ATOM 191 O CYS A 15 1.507 -0.951 1.554 1.00 0.00 O ATOM 192 CB CYS A 15 2.268 -1.184 -1.332 1.00 0.00 C ATOM 193 SG CYS A 15 3.327 -1.684 -2.730 1.00 0.00 S ATOM 0 H CYS A 15 3.995 -2.221 0.184 1.00 0.00 H new ATOM 0 HA CYS A 15 3.392 0.512 -0.664 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.812 -2.073 -0.896 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.456 -0.560 -1.707 1.00 0.00 H new ATOM 198 N SER A 16 1.985 1.220 1.232 1.00 0.00 N ATOM 199 CA SER A 16 1.149 1.691 2.329 1.00 0.00 C ATOM 200 C SER A 16 -0.251 2.015 1.826 1.00 0.00 C ATOM 201 O SER A 16 -0.406 2.743 0.849 1.00 0.00 O ATOM 202 CB SER A 16 1.784 2.927 2.968 1.00 0.00 C ATOM 203 OG SER A 16 3.136 2.676 3.314 1.00 0.00 O ATOM 0 H SER A 16 2.468 1.962 0.726 1.00 0.00 H new ATOM 0 HA SER A 16 1.071 0.904 3.079 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.731 3.768 2.276 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.223 3.211 3.858 1.00 0.00 H new ATOM 0 HG SER A 16 3.524 3.479 3.720 1.00 0.00 H new ATOM 209 N CYS A 17 -1.260 1.458 2.478 1.00 0.00 N ATOM 210 CA CYS A 17 -2.645 1.672 2.075 1.00 0.00 C ATOM 211 C CYS A 17 -3.076 3.119 2.276 1.00 0.00 C ATOM 212 O CYS A 17 -3.145 3.614 3.402 1.00 0.00 O ATOM 213 CB CYS A 17 -3.577 0.733 2.853 1.00 0.00 C ATOM 214 SG CYS A 17 -5.341 0.859 2.401 1.00 0.00 S ATOM 0 H CYS A 17 -1.147 0.852 3.291 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.714 1.449 1.010 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.249 -0.294 2.696 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.473 0.941 3.918 1.00 0.00 H new ATOM 219 N GLY A 18 -3.380 3.781 1.171 1.00 0.00 N ATOM 220 CA GLY A 18 -3.830 5.150 1.213 1.00 0.00 C ATOM 221 C GLY A 18 -5.330 5.212 1.407 1.00 0.00 C ATOM 222 O GLY A 18 -6.034 4.296 0.968 1.00 0.00 O ATOM 0 H GLY A 18 -3.321 3.384 0.233 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -3.331 5.678 2.026 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -3.556 5.657 0.288 1.00 0.00 H new ATOM 226 N GLU A 19 -5.802 6.275 2.070 1.00 0.00 N ATOM 227 CA GLU A 19 -7.225 6.488 2.370 1.00 0.00 C ATOM 228 C GLU A 19 -8.147 6.100 1.211 1.00 0.00 C ATOM 229 O GLU A 19 -9.175 5.455 1.420 1.00 0.00 O ATOM 230 CB GLU A 19 -7.448 7.956 2.739 1.00 0.00 C ATOM 231 CG GLU A 19 -8.881 8.290 3.118 1.00 0.00 C ATOM 232 CD GLU A 19 -9.081 9.770 3.376 1.00 0.00 C ATOM 233 OE1 GLU A 19 -8.101 10.533 3.239 1.00 0.00 O ATOM 234 OE2 GLU A 19 -10.216 10.167 3.710 1.00 0.00 O ATOM 0 H GLU A 19 -5.200 7.021 2.418 1.00 0.00 H new ATOM 0 HA GLU A 19 -7.481 5.837 3.206 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -6.794 8.213 3.572 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -7.152 8.580 1.896 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -9.549 7.970 2.319 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -9.158 7.728 4.010 1.00 0.00 H new ATOM 241 N TRP A 20 -7.782 6.487 -0.005 1.00 0.00 N ATOM 242 CA TRP A 20 -8.586 6.176 -1.187 1.00 0.00 C ATOM 243 C TRP A 20 -8.436 4.709 -1.608 1.00 0.00 C ATOM 244 O TRP A 20 -8.501 4.391 -2.797 1.00 0.00 O ATOM 245 CB TRP A 20 -8.191 7.092 -2.354 1.00 0.00 C ATOM 246 CG TRP A 20 -8.483 8.543 -2.110 1.00 0.00 C ATOM 247 CD1 TRP A 20 -9.519 9.262 -2.631 1.00 0.00 C ATOM 248 CD2 TRP A 20 -7.722 9.462 -1.309 1.00 0.00 C ATOM 249 NE1 TRP A 20 -9.464 10.560 -2.190 1.00 0.00 N ATOM 250 CE2 TRP A 20 -8.370 10.709 -1.379 1.00 0.00 C ATOM 251 CE3 TRP A 20 -6.563 9.349 -0.534 1.00 0.00 C ATOM 252 CZ2 TRP A 20 -7.897 11.834 -0.706 1.00 0.00 C ATOM 253 CZ3 TRP A 20 -6.095 10.466 0.132 1.00 0.00 C ATOM 254 CH2 TRP A 20 -6.761 11.693 0.043 1.00 0.00 C ATOM 0 H TRP A 20 -6.933 7.018 -0.202 1.00 0.00 H new ATOM 0 HA TRP A 20 -9.630 6.346 -0.925 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -7.126 6.974 -2.552 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -8.720 6.770 -3.251 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -10.274 8.866 -3.295 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -10.130 11.295 -2.428 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -6.043 8.406 -0.457 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -8.409 12.783 -0.773 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 -5.200 10.390 0.731 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -6.370 12.547 0.577 1.00 0.00 H new ATOM 265 N LYS A 21 -8.240 3.828 -0.624 1.00 0.00 N ATOM 266 CA LYS A 21 -8.077 2.396 -0.859 1.00 0.00 C ATOM 267 C LYS A 21 -6.995 2.152 -1.910 1.00 0.00 C ATOM 268 O LYS A 21 -7.203 1.416 -2.883 1.00 0.00 O ATOM 269 CB LYS A 21 -9.406 1.767 -1.302 1.00 0.00 C ATOM 270 CG LYS A 21 -9.383 0.244 -1.340 1.00 0.00 C ATOM 271 CD LYS A 21 -10.469 -0.314 -2.248 1.00 0.00 C ATOM 272 CE LYS A 21 -10.308 0.175 -3.682 1.00 0.00 C ATOM 273 NZ LYS A 21 -8.959 -0.135 -4.237 1.00 0.00 N ATOM 0 H LYS A 21 -8.190 4.091 0.360 1.00 0.00 H new ATOM 0 HA LYS A 21 -7.769 1.925 0.075 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -10.195 2.092 -0.624 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -9.662 2.142 -2.293 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -8.408 -0.096 -1.688 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -9.516 -0.147 -0.331 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -10.436 -1.403 -2.229 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -11.448 -0.018 -1.870 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -11.071 -0.286 -4.309 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -10.474 1.252 -3.717 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -8.983 -0.054 -5.274 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -8.263 0.536 -3.853 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -8.689 -1.104 -3.972 1.00 0.00 H new ATOM 287 N LEU A 22 -5.846 2.783 -1.733 1.00 0.00 N ATOM 288 CA LEU A 22 -4.764 2.634 -2.697 1.00 0.00 C ATOM 289 C LEU A 22 -3.414 2.570 -2.001 1.00 0.00 C ATOM 290 O LEU A 22 -2.948 3.557 -1.440 1.00 0.00 O ATOM 291 CB LEU A 22 -4.791 3.804 -3.686 1.00 0.00 C ATOM 292 CG LEU A 22 -3.809 3.703 -4.854 1.00 0.00 C ATOM 293 CD1 LEU A 22 -4.125 2.490 -5.715 1.00 0.00 C ATOM 294 CD2 LEU A 22 -3.850 4.977 -5.685 1.00 0.00 C ATOM 0 H LEU A 22 -5.638 3.395 -0.944 1.00 0.00 H new ATOM 0 HA LEU A 22 -4.909 1.698 -3.236 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -5.800 3.893 -4.089 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -4.584 4.724 -3.139 1.00 0.00 H new ATOM 0 HG LEU A 22 -2.802 3.582 -4.454 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -3.416 2.435 -6.541 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -4.050 1.586 -5.111 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -5.137 2.579 -6.111 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -3.147 4.894 -6.514 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -4.857 5.124 -6.077 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -3.576 5.828 -5.061 1.00 0.00 H new ATOM 306 N CYS A 23 -2.789 1.403 -2.041 1.00 0.00 N ATOM 307 CA CYS A 23 -1.490 1.220 -1.414 1.00 0.00 C ATOM 308 C CYS A 23 -0.382 1.774 -2.300 1.00 0.00 C ATOM 309 O CYS A 23 -0.333 1.493 -3.496 1.00 0.00 O ATOM 310 CB CYS A 23 -1.223 -0.258 -1.124 1.00 0.00 C ATOM 311 SG CYS A 23 -2.541 -1.095 -0.183 1.00 0.00 S ATOM 0 H CYS A 23 -3.160 0.571 -2.500 1.00 0.00 H new ATOM 0 HA CYS A 23 -1.500 1.766 -0.471 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -1.081 -0.781 -2.070 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.288 -0.343 -0.570 1.00 0.00 H new ATOM 316 N TYR A 24 0.510 2.546 -1.705 1.00 0.00 N ATOM 317 CA TYR A 24 1.622 3.123 -2.439 1.00 0.00 C ATOM 318 C TYR A 24 2.939 2.772 -1.762 1.00 0.00 C ATOM 319 O TYR A 24 3.106 2.962 -0.558 1.00 0.00 O ATOM 320 CB TYR A 24 1.457 4.645 -2.587 1.00 0.00 C ATOM 321 CG TYR A 24 0.849 5.340 -1.382 1.00 0.00 C ATOM 322 CD1 TYR A 24 1.522 5.411 -0.168 1.00 0.00 C ATOM 323 CD2 TYR A 24 -0.409 5.924 -1.466 1.00 0.00 C ATOM 324 CE1 TYR A 24 0.960 6.044 0.924 1.00 0.00 C ATOM 325 CE2 TYR A 24 -0.976 6.559 -0.379 1.00 0.00 C ATOM 326 CZ TYR A 24 -0.288 6.616 0.813 1.00 0.00 C ATOM 327 OH TYR A 24 -0.853 7.246 1.899 1.00 0.00 O ATOM 0 H TYR A 24 0.486 2.788 -0.714 1.00 0.00 H new ATOM 0 HA TYR A 24 1.631 2.698 -3.443 1.00 0.00 H new ATOM 0 HB2 TYR A 24 2.434 5.084 -2.787 1.00 0.00 H new ATOM 0 HB3 TYR A 24 0.833 4.846 -3.458 1.00 0.00 H new ATOM 0 HD1 TYR A 24 2.501 4.964 -0.077 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -0.953 5.880 -2.398 1.00 0.00 H new ATOM 0 HE1 TYR A 24 1.497 6.090 1.860 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -1.954 7.009 -0.463 1.00 0.00 H new ATOM 0 HH TYR A 24 -1.734 7.596 1.652 1.00 0.00 H new ATOM 337 N GLY A 25 3.859 2.236 -2.542 1.00 0.00 N ATOM 338 CA GLY A 25 5.148 1.841 -2.021 1.00 0.00 C ATOM 339 C GLY A 25 5.994 3.021 -1.612 1.00 0.00 C ATOM 340 O GLY A 25 5.992 4.051 -2.278 1.00 0.00 O ATOM 0 H GLY A 25 3.734 2.065 -3.540 1.00 0.00 H new ATOM 0 HA2 GLY A 25 5.003 1.187 -1.161 1.00 0.00 H new ATOM 0 HA3 GLY A 25 5.679 1.262 -2.776 1.00 0.00 H new ATOM 344 N THR A 26 6.711 2.866 -0.514 1.00 0.00 N ATOM 345 CA THR A 26 7.576 3.914 0.001 1.00 0.00 C ATOM 346 C THR A 26 8.861 3.285 0.527 1.00 0.00 C ATOM 347 O THR A 26 9.156 3.319 1.721 1.00 0.00 O ATOM 348 CB THR A 26 6.880 4.722 1.117 1.00 0.00 C ATOM 349 OG1 THR A 26 5.531 5.020 0.727 1.00 0.00 O ATOM 350 CG2 THR A 26 7.622 6.023 1.393 1.00 0.00 C ATOM 0 H THR A 26 6.711 2.013 0.045 1.00 0.00 H new ATOM 0 HA THR A 26 7.806 4.606 -0.809 1.00 0.00 H new ATOM 0 HB THR A 26 6.882 4.120 2.026 1.00 0.00 H new ATOM 0 HG1 THR A 26 5.091 5.532 1.437 1.00 0.00 H new ATOM 0 HG21 THR A 26 7.111 6.573 2.183 1.00 0.00 H new ATOM 0 HG22 THR A 26 8.642 5.801 1.707 1.00 0.00 H new ATOM 0 HG23 THR A 26 7.645 6.628 0.487 1.00 0.00 H new ATOM 358 N ASN A 27 9.619 2.695 -0.384 1.00 0.00 N ATOM 359 CA ASN A 27 10.869 2.039 -0.024 1.00 0.00 C ATOM 360 C ASN A 27 12.036 2.981 -0.232 1.00 0.00 C ATOM 361 O ASN A 27 12.237 3.491 -1.330 1.00 0.00 O ATOM 362 CB ASN A 27 11.071 0.756 -0.837 1.00 0.00 C ATOM 363 CG ASN A 27 10.141 -0.362 -0.403 1.00 0.00 C ATOM 364 OD1 ASN A 27 9.393 -0.917 -1.345 1.00 0.00 O flip ATOM 365 ND2 ASN A 27 10.102 -0.730 0.768 1.00 0.00 N flip ATOM 0 H ASN A 27 9.392 2.656 -1.378 1.00 0.00 H new ATOM 0 HA ASN A 27 10.818 1.768 1.031 1.00 0.00 H new ATOM 0 HB2 ASN A 27 10.908 0.970 -1.893 1.00 0.00 H new ATOM 0 HB3 ASN A 27 12.104 0.424 -0.735 1.00 0.00 H new ATOM 0 HD21 ASN A 27 10.694 -0.278 1.465 1.00 0.00 H new ATOM 0 HD22 ASN A 27 9.478 -1.488 1.044 1.00 0.00 H new ATOM 372 N GLY A 28 12.795 3.216 0.832 1.00 0.00 N ATOM 373 CA GLY A 28 13.935 4.111 0.754 1.00 0.00 C ATOM 374 C GLY A 28 13.533 5.505 0.318 1.00 0.00 C ATOM 375 O GLY A 28 14.273 6.183 -0.389 1.00 0.00 O ATOM 0 H GLY A 28 12.641 2.801 1.751 1.00 0.00 H new ATOM 0 HA2 GLY A 28 14.423 4.162 1.727 1.00 0.00 H new ATOM 0 HA3 GLY A 28 14.665 3.708 0.052 1.00 0.00 H new ATOM 379 N GLY A 29 12.344 5.925 0.740 1.00 0.00 N ATOM 380 CA GLY A 29 11.847 7.238 0.380 1.00 0.00 C ATOM 381 C GLY A 29 11.270 7.283 -1.024 1.00 0.00 C ATOM 382 O GLY A 29 10.755 8.313 -1.454 1.00 0.00 O ATOM 0 H GLY A 29 11.715 5.376 1.327 1.00 0.00 H new ATOM 0 HA2 GLY A 29 11.080 7.539 1.093 1.00 0.00 H new ATOM 0 HA3 GLY A 29 12.658 7.963 0.458 1.00 0.00 H new ATOM 386 N THR A 30 11.342 6.166 -1.741 1.00 0.00 N ATOM 387 CA THR A 30 10.812 6.102 -3.090 1.00 0.00 C ATOM 388 C THR A 30 9.339 5.732 -3.057 1.00 0.00 C ATOM 389 O THR A 30 8.964 4.680 -2.532 1.00 0.00 O ATOM 390 CB THR A 30 11.572 5.076 -3.942 1.00 0.00 C ATOM 391 OG1 THR A 30 12.985 5.257 -3.772 1.00 0.00 O ATOM 392 CG2 THR A 30 11.215 5.218 -5.415 1.00 0.00 C ATOM 0 H THR A 30 11.761 5.298 -1.408 1.00 0.00 H new ATOM 0 HA THR A 30 10.936 7.087 -3.540 1.00 0.00 H new ATOM 0 HB THR A 30 11.285 4.078 -3.611 1.00 0.00 H new ATOM 0 HG1 THR A 30 13.286 4.761 -2.982 1.00 0.00 H new ATOM 0 HG21 THR A 30 11.767 4.479 -5.996 1.00 0.00 H new ATOM 0 HG22 THR A 30 10.145 5.057 -5.547 1.00 0.00 H new ATOM 0 HG23 THR A 30 11.477 6.219 -5.758 1.00 0.00 H new ATOM 400 N ILE A 31 8.518 6.601 -3.617 1.00 0.00 N ATOM 401 CA ILE A 31 7.084 6.387 -3.662 1.00 0.00 C ATOM 402 C ILE A 31 6.657 5.910 -5.043 1.00 0.00 C ATOM 403 O ILE A 31 7.052 6.485 -6.058 1.00 0.00 O ATOM 404 CB ILE A 31 6.309 7.672 -3.291 1.00 0.00 C ATOM 405 CG1 ILE A 31 6.756 8.181 -1.917 1.00 0.00 C ATOM 406 CG2 ILE A 31 4.806 7.415 -3.301 1.00 0.00 C ATOM 407 CD1 ILE A 31 6.101 9.481 -1.501 1.00 0.00 C ATOM 0 H ILE A 31 8.825 7.471 -4.052 1.00 0.00 H new ATOM 0 HA ILE A 31 6.845 5.618 -2.927 1.00 0.00 H new ATOM 0 HB ILE A 31 6.530 8.437 -4.036 1.00 0.00 H new ATOM 0 HG12 ILE A 31 6.536 7.419 -1.169 1.00 0.00 H new ATOM 0 HG13 ILE A 31 7.837 8.317 -1.925 1.00 0.00 H new ATOM 0 HG21 ILE A 31 4.278 8.332 -3.037 1.00 0.00 H new ATOM 0 HG22 ILE A 31 4.499 7.093 -4.296 1.00 0.00 H new ATOM 0 HG23 ILE A 31 4.565 6.637 -2.577 1.00 0.00 H new ATOM 0 HD11 ILE A 31 6.469 9.775 -0.518 1.00 0.00 H new ATOM 0 HD12 ILE A 31 6.342 10.258 -2.226 1.00 0.00 H new ATOM 0 HD13 ILE A 31 5.020 9.347 -1.459 1.00 0.00 H new ATOM 419 N PHE A 32 5.852 4.860 -5.073 1.00 0.00 N ATOM 420 CA PHE A 32 5.364 4.295 -6.321 1.00 0.00 C ATOM 421 C PHE A 32 4.013 3.626 -6.102 1.00 0.00 C ATOM 422 O PHE A 32 3.781 3.004 -5.068 1.00 0.00 O ATOM 423 CB PHE A 32 6.386 3.307 -6.911 1.00 0.00 C ATOM 424 CG PHE A 32 6.997 2.363 -5.908 1.00 0.00 C ATOM 425 CD1 PHE A 32 6.316 1.235 -5.477 1.00 0.00 C ATOM 426 CD2 PHE A 32 8.261 2.613 -5.393 1.00 0.00 C ATOM 427 CE1 PHE A 32 6.883 0.376 -4.556 1.00 0.00 C ATOM 428 CE2 PHE A 32 8.831 1.757 -4.471 1.00 0.00 C ATOM 429 CZ PHE A 32 8.142 0.638 -4.051 1.00 0.00 C ATOM 0 H PHE A 32 5.520 4.378 -4.238 1.00 0.00 H new ATOM 0 HA PHE A 32 5.233 5.102 -7.042 1.00 0.00 H new ATOM 0 HB2 PHE A 32 5.898 2.722 -7.690 1.00 0.00 H new ATOM 0 HB3 PHE A 32 7.184 3.873 -7.390 1.00 0.00 H new ATOM 0 HD1 PHE A 32 5.331 1.025 -5.866 1.00 0.00 H new ATOM 0 HD2 PHE A 32 8.806 3.487 -5.717 1.00 0.00 H new ATOM 0 HE1 PHE A 32 6.342 -0.500 -4.231 1.00 0.00 H new ATOM 0 HE2 PHE A 32 9.816 1.964 -4.079 1.00 0.00 H new ATOM 0 HZ PHE A 32 8.586 -0.032 -3.329 1.00 0.00 H new ATOM 439 N ASP A 33 3.122 3.784 -7.067 1.00 0.00 N ATOM 440 CA ASP A 33 1.779 3.218 -6.983 1.00 0.00 C ATOM 441 C ASP A 33 1.812 1.694 -6.993 1.00 0.00 C ATOM 442 O ASP A 33 2.618 1.082 -7.697 1.00 0.00 O ATOM 443 CB ASP A 33 0.916 3.728 -8.139 1.00 0.00 C ATOM 444 CG ASP A 33 -0.469 3.113 -8.139 1.00 0.00 C ATOM 445 OD1 ASP A 33 -1.169 3.241 -7.114 1.00 0.00 O ATOM 446 OD2 ASP A 33 -0.850 2.505 -9.159 1.00 0.00 O ATOM 0 H ASP A 33 3.304 4.303 -7.926 1.00 0.00 H new ATOM 0 HA ASP A 33 1.343 3.540 -6.037 1.00 0.00 H new ATOM 0 HB2 ASP A 33 0.829 4.813 -8.073 1.00 0.00 H new ATOM 0 HB3 ASP A 33 1.410 3.504 -9.084 1.00 0.00 H new TER 451 ASP A 33