USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 200 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 157:sc= -0.043 (180deg=-0.638) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 ASN : amide:sc= -0.022 X(o=-0.022,f=-0.022) USER MOD Single : A 15 SER OG : rot 33:sc= 0.514 USER MOD Single : A 17 TYR OH : rot 180:sc= -0.0316 USER MOD Single : A 20 SER OG : rot -161:sc= 1.12 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 6.739 -5.575 9.335 1.00 0.00 N ATOM 2 CA GLY A 1 6.442 -5.508 7.875 1.00 0.00 C ATOM 3 C GLY A 1 4.931 -5.394 7.660 1.00 0.00 C ATOM 4 O GLY A 1 4.177 -6.281 8.014 1.00 0.00 O ATOM 0 H1 GLY A 1 7.766 -5.652 9.477 1.00 0.00 H new ATOM 0 H2 GLY A 1 6.389 -4.713 9.800 1.00 0.00 H new ATOM 0 H3 GLY A 1 6.269 -6.406 9.747 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.948 -4.651 7.430 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.824 -6.398 7.375 1.00 0.00 H new ATOM 10 N CYS A 2 4.484 -4.306 7.083 1.00 0.00 N ATOM 11 CA CYS A 2 3.018 -4.126 6.841 1.00 0.00 C ATOM 12 C CYS A 2 2.687 -4.324 5.353 1.00 0.00 C ATOM 13 O CYS A 2 1.741 -3.753 4.841 1.00 0.00 O ATOM 14 CB CYS A 2 2.719 -2.688 7.274 1.00 0.00 C ATOM 15 SG CYS A 2 3.269 -2.442 8.982 1.00 0.00 S ATOM 0 H CYS A 2 5.071 -3.534 6.769 1.00 0.00 H new ATOM 0 HA CYS A 2 2.420 -4.852 7.392 1.00 0.00 H new ATOM 0 HB2 CYS A 2 3.226 -1.985 6.613 1.00 0.00 H new ATOM 0 HB3 CYS A 2 1.651 -2.488 7.193 1.00 0.00 H new ATOM 20 N LEU A 3 3.452 -5.133 4.660 1.00 0.00 N ATOM 21 CA LEU A 3 3.176 -5.372 3.211 1.00 0.00 C ATOM 22 C LEU A 3 2.124 -6.475 3.059 1.00 0.00 C ATOM 23 O LEU A 3 2.381 -7.633 3.329 1.00 0.00 O ATOM 24 CB LEU A 3 4.518 -5.806 2.613 1.00 0.00 C ATOM 25 CG LEU A 3 4.403 -5.894 1.086 1.00 0.00 C ATOM 26 CD1 LEU A 3 5.443 -4.978 0.435 1.00 0.00 C ATOM 27 CD2 LEU A 3 4.647 -7.339 0.639 1.00 0.00 C ATOM 0 H LEU A 3 4.255 -5.637 5.036 1.00 0.00 H new ATOM 0 HA LEU A 3 2.784 -4.488 2.708 1.00 0.00 H new ATOM 0 HB2 LEU A 3 5.296 -5.094 2.888 1.00 0.00 H new ATOM 0 HB3 LEU A 3 4.812 -6.773 3.021 1.00 0.00 H new ATOM 0 HG LEU A 3 3.405 -5.580 0.782 1.00 0.00 H new ATOM 0 HD11 LEU A 3 5.358 -5.044 -0.650 1.00 0.00 H new ATOM 0 HD12 LEU A 3 5.270 -3.949 0.751 1.00 0.00 H new ATOM 0 HD13 LEU A 3 6.443 -5.288 0.740 1.00 0.00 H new ATOM 0 HD21 LEU A 3 4.566 -7.403 -0.446 1.00 0.00 H new ATOM 0 HD22 LEU A 3 5.645 -7.652 0.947 1.00 0.00 H new ATOM 0 HD23 LEU A 3 3.905 -7.992 1.098 1.00 0.00 H new ATOM 39 N GLY A 4 0.939 -6.118 2.638 1.00 0.00 N ATOM 40 CA GLY A 4 -0.141 -7.135 2.476 1.00 0.00 C ATOM 41 C GLY A 4 -1.459 -6.591 3.043 1.00 0.00 C ATOM 42 O GLY A 4 -2.527 -7.051 2.687 1.00 0.00 O ATOM 0 H GLY A 4 0.672 -5.163 2.399 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.263 -7.384 1.422 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.134 -8.056 2.991 1.00 0.00 H new ATOM 46 N ASP A 5 -1.396 -5.613 3.920 1.00 0.00 N ATOM 47 CA ASP A 5 -2.651 -5.043 4.502 1.00 0.00 C ATOM 48 C ASP A 5 -3.450 -4.325 3.408 1.00 0.00 C ATOM 49 O ASP A 5 -3.048 -3.293 2.909 1.00 0.00 O ATOM 50 CB ASP A 5 -2.192 -4.048 5.572 1.00 0.00 C ATOM 51 CG ASP A 5 -1.575 -4.803 6.754 1.00 0.00 C ATOM 52 OD1 ASP A 5 -2.322 -5.204 7.632 1.00 0.00 O ATOM 53 OD2 ASP A 5 -0.365 -4.967 6.760 1.00 0.00 O ATOM 0 H ASP A 5 -0.531 -5.188 4.255 1.00 0.00 H new ATOM 0 HA ASP A 5 -3.296 -5.813 4.924 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -1.463 -3.357 5.150 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -3.038 -3.450 5.912 1.00 0.00 H new ATOM 58 N LYS A 6 -4.576 -4.872 3.030 1.00 0.00 N ATOM 59 CA LYS A 6 -5.409 -4.233 1.959 1.00 0.00 C ATOM 60 C LYS A 6 -5.945 -2.875 2.429 1.00 0.00 C ATOM 61 O LYS A 6 -6.182 -2.662 3.603 1.00 0.00 O ATOM 62 CB LYS A 6 -6.561 -5.211 1.693 1.00 0.00 C ATOM 63 CG LYS A 6 -7.387 -5.418 2.969 1.00 0.00 C ATOM 64 CD LYS A 6 -8.724 -6.075 2.616 1.00 0.00 C ATOM 65 CE LYS A 6 -8.481 -7.469 2.020 1.00 0.00 C ATOM 66 NZ LYS A 6 -7.998 -8.308 3.155 1.00 0.00 N ATOM 0 H LYS A 6 -4.958 -5.735 3.416 1.00 0.00 H new ATOM 0 HA LYS A 6 -4.828 -4.043 1.056 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -7.198 -4.825 0.897 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -6.164 -6.166 1.349 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -6.837 -6.044 3.672 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -7.560 -4.461 3.462 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -9.346 -6.155 3.507 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -9.267 -5.455 1.903 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -9.396 -7.878 1.591 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -7.743 -7.430 1.219 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -8.179 -9.311 2.947 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -6.977 -8.161 3.286 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -8.501 -8.038 4.025 1.00 0.00 H new ATOM 80 N CYS A 7 -6.133 -1.958 1.516 1.00 0.00 N ATOM 81 CA CYS A 7 -6.650 -0.609 1.897 1.00 0.00 C ATOM 82 C CYS A 7 -7.483 -0.016 0.755 1.00 0.00 C ATOM 83 O CYS A 7 -7.340 -0.398 -0.392 1.00 0.00 O ATOM 84 CB CYS A 7 -5.401 0.238 2.154 1.00 0.00 C ATOM 85 SG CYS A 7 -4.480 0.465 0.613 1.00 0.00 S ATOM 0 H CYS A 7 -5.950 -2.085 0.521 1.00 0.00 H new ATOM 0 HA CYS A 7 -7.300 -0.648 2.771 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -5.687 1.207 2.563 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.769 -0.248 2.897 1.00 0.00 H new ATOM 90 N ASP A 8 -8.355 0.911 1.062 1.00 0.00 N ATOM 91 CA ASP A 8 -9.202 1.526 -0.003 1.00 0.00 C ATOM 92 C ASP A 8 -8.934 3.033 -0.104 1.00 0.00 C ATOM 93 O ASP A 8 -8.527 3.525 -1.141 1.00 0.00 O ATOM 94 CB ASP A 8 -10.646 1.258 0.432 1.00 0.00 C ATOM 95 CG ASP A 8 -11.464 0.815 -0.781 1.00 0.00 C ATOM 96 OD1 ASP A 8 -12.009 1.680 -1.448 1.00 0.00 O ATOM 97 OD2 ASP A 8 -11.528 -0.380 -1.023 1.00 0.00 O ATOM 0 H ASP A 8 -8.516 1.268 2.004 1.00 0.00 H new ATOM 0 HA ASP A 8 -8.990 1.108 -0.987 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -10.669 0.487 1.202 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -11.080 2.158 0.869 1.00 0.00 H new ATOM 102 N TYR A 9 -9.161 3.770 0.958 1.00 0.00 N ATOM 103 CA TYR A 9 -8.922 5.247 0.914 1.00 0.00 C ATOM 104 C TYR A 9 -8.439 5.759 2.278 1.00 0.00 C ATOM 105 O TYR A 9 -7.381 6.349 2.385 1.00 0.00 O ATOM 106 CB TYR A 9 -10.281 5.859 0.562 1.00 0.00 C ATOM 107 CG TYR A 9 -10.441 5.911 -0.939 1.00 0.00 C ATOM 108 CD1 TYR A 9 -9.646 6.778 -1.698 1.00 0.00 C ATOM 109 CD2 TYR A 9 -11.383 5.090 -1.573 1.00 0.00 C ATOM 110 CE1 TYR A 9 -9.791 6.825 -3.089 1.00 0.00 C ATOM 111 CE2 TYR A 9 -11.528 5.137 -2.964 1.00 0.00 C ATOM 112 CZ TYR A 9 -10.733 6.004 -3.723 1.00 0.00 C ATOM 113 OH TYR A 9 -10.876 6.052 -5.094 1.00 0.00 O ATOM 0 H TYR A 9 -9.501 3.413 1.851 1.00 0.00 H new ATOM 0 HA TYR A 9 -8.152 5.514 0.190 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -11.083 5.267 1.003 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -10.359 6.862 0.981 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -8.920 7.411 -1.210 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -11.997 4.421 -0.988 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -9.177 7.494 -3.674 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -12.254 4.504 -3.452 1.00 0.00 H new ATOM 0 HH TYR A 9 -11.571 5.419 -5.373 1.00 0.00 H new ATOM 123 N ASN A 10 -9.208 5.541 3.317 1.00 0.00 N ATOM 124 CA ASN A 10 -8.797 6.018 4.674 1.00 0.00 C ATOM 125 C ASN A 10 -8.343 4.838 5.547 1.00 0.00 C ATOM 126 O ASN A 10 -8.615 4.791 6.733 1.00 0.00 O ATOM 127 CB ASN A 10 -10.053 6.676 5.257 1.00 0.00 C ATOM 128 CG ASN A 10 -9.753 8.138 5.597 1.00 0.00 C ATOM 129 OD1 ASN A 10 -9.999 9.022 4.801 1.00 0.00 O ATOM 130 ND2 ASN A 10 -9.227 8.432 6.755 1.00 0.00 N ATOM 0 H ASN A 10 -10.103 5.053 3.284 1.00 0.00 H new ATOM 0 HA ASN A 10 -7.956 6.710 4.630 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -10.872 6.619 4.540 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -10.374 6.142 6.151 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -9.023 9.403 6.991 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -9.020 7.691 7.424 1.00 0.00 H new ATOM 137 N ASN A 11 -7.646 3.888 4.971 1.00 0.00 N ATOM 138 CA ASN A 11 -7.168 2.715 5.765 1.00 0.00 C ATOM 139 C ASN A 11 -6.012 3.138 6.680 1.00 0.00 C ATOM 140 O ASN A 11 -6.079 2.987 7.886 1.00 0.00 O ATOM 141 CB ASN A 11 -6.691 1.696 4.725 1.00 0.00 C ATOM 142 CG ASN A 11 -6.093 0.475 5.431 1.00 0.00 C ATOM 143 OD1 ASN A 11 -4.889 0.351 5.540 1.00 0.00 O ATOM 144 ND2 ASN A 11 -6.889 -0.439 5.920 1.00 0.00 N ATOM 0 H ASN A 11 -7.388 3.875 3.984 1.00 0.00 H new ATOM 0 HA ASN A 11 -7.947 2.302 6.406 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -7.525 1.390 4.093 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -5.946 2.151 4.072 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -6.499 -1.255 6.392 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -7.900 -0.336 5.829 1.00 0.00 H new ATOM 151 N GLY A 12 -4.954 3.667 6.114 1.00 0.00 N ATOM 152 CA GLY A 12 -3.793 4.101 6.945 1.00 0.00 C ATOM 153 C GLY A 12 -2.778 2.960 7.043 1.00 0.00 C ATOM 154 O GLY A 12 -2.902 2.082 7.876 1.00 0.00 O ATOM 0 H GLY A 12 -4.847 3.816 5.111 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.325 4.981 6.503 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -4.132 4.386 7.941 1.00 0.00 H new ATOM 158 N CYS A 13 -1.775 2.967 6.200 1.00 0.00 N ATOM 159 CA CYS A 13 -0.744 1.882 6.243 1.00 0.00 C ATOM 160 C CYS A 13 0.410 2.282 7.172 1.00 0.00 C ATOM 161 O CYS A 13 0.384 3.330 7.791 1.00 0.00 O ATOM 162 CB CYS A 13 -0.242 1.744 4.801 1.00 0.00 C ATOM 163 SG CYS A 13 -1.607 1.237 3.725 1.00 0.00 S ATOM 0 H CYS A 13 -1.625 3.677 5.483 1.00 0.00 H new ATOM 0 HA CYS A 13 -1.153 0.946 6.623 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.172 2.692 4.457 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.562 1.010 4.754 1.00 0.00 H new ATOM 168 N CYS A 14 1.425 1.457 7.268 1.00 0.00 N ATOM 169 CA CYS A 14 2.587 1.793 8.149 1.00 0.00 C ATOM 170 C CYS A 14 3.428 2.898 7.499 1.00 0.00 C ATOM 171 O CYS A 14 3.373 3.105 6.301 1.00 0.00 O ATOM 172 CB CYS A 14 3.395 0.497 8.267 1.00 0.00 C ATOM 173 SG CYS A 14 2.594 -0.601 9.463 1.00 0.00 S ATOM 0 H CYS A 14 1.499 0.567 6.775 1.00 0.00 H new ATOM 0 HA CYS A 14 2.274 2.159 9.127 1.00 0.00 H new ATOM 0 HB2 CYS A 14 3.463 0.008 7.295 1.00 0.00 H new ATOM 0 HB3 CYS A 14 4.414 0.718 8.585 1.00 0.00 H new ATOM 178 N SER A 15 4.201 3.613 8.281 1.00 0.00 N ATOM 179 CA SER A 15 5.044 4.709 7.709 1.00 0.00 C ATOM 180 C SER A 15 5.959 4.154 6.612 1.00 0.00 C ATOM 181 O SER A 15 6.742 3.251 6.843 1.00 0.00 O ATOM 182 CB SER A 15 5.865 5.248 8.887 1.00 0.00 C ATOM 183 OG SER A 15 6.627 4.191 9.460 1.00 0.00 O ATOM 0 H SER A 15 4.284 3.485 9.289 1.00 0.00 H new ATOM 0 HA SER A 15 4.443 5.494 7.250 1.00 0.00 H new ATOM 0 HB2 SER A 15 6.527 6.045 8.548 1.00 0.00 H new ATOM 0 HB3 SER A 15 5.203 5.681 9.637 1.00 0.00 H new ATOM 0 HG SER A 15 6.892 3.561 8.758 1.00 0.00 H new ATOM 189 N GLY A 16 5.857 4.682 5.418 1.00 0.00 N ATOM 190 CA GLY A 16 6.710 4.184 4.299 1.00 0.00 C ATOM 191 C GLY A 16 5.866 3.333 3.337 1.00 0.00 C ATOM 192 O GLY A 16 6.207 3.174 2.181 1.00 0.00 O ATOM 0 H GLY A 16 5.218 5.438 5.171 1.00 0.00 H new ATOM 0 HA2 GLY A 16 7.150 5.025 3.764 1.00 0.00 H new ATOM 0 HA3 GLY A 16 7.535 3.591 4.695 1.00 0.00 H new ATOM 196 N TYR A 17 4.768 2.784 3.806 1.00 0.00 N ATOM 197 CA TYR A 17 3.902 1.945 2.920 1.00 0.00 C ATOM 198 C TYR A 17 2.791 2.799 2.296 1.00 0.00 C ATOM 199 O TYR A 17 2.258 3.694 2.925 1.00 0.00 O ATOM 200 CB TYR A 17 3.300 0.879 3.841 1.00 0.00 C ATOM 201 CG TYR A 17 4.235 -0.304 3.934 1.00 0.00 C ATOM 202 CD1 TYR A 17 4.272 -1.248 2.901 1.00 0.00 C ATOM 203 CD2 TYR A 17 5.066 -0.456 5.051 1.00 0.00 C ATOM 204 CE1 TYR A 17 5.139 -2.343 2.984 1.00 0.00 C ATOM 205 CE2 TYR A 17 5.933 -1.552 5.134 1.00 0.00 C ATOM 206 CZ TYR A 17 5.970 -2.495 4.101 1.00 0.00 C ATOM 207 OH TYR A 17 6.826 -3.575 4.184 1.00 0.00 O ATOM 0 H TYR A 17 4.436 2.882 4.765 1.00 0.00 H new ATOM 0 HA TYR A 17 4.465 1.504 2.097 1.00 0.00 H new ATOM 0 HB2 TYR A 17 3.128 1.297 4.833 1.00 0.00 H new ATOM 0 HB3 TYR A 17 2.331 0.559 3.458 1.00 0.00 H new ATOM 0 HD1 TYR A 17 3.631 -1.131 2.040 1.00 0.00 H new ATOM 0 HD2 TYR A 17 5.038 0.272 5.848 1.00 0.00 H new ATOM 0 HE1 TYR A 17 5.167 -3.071 2.187 1.00 0.00 H new ATOM 0 HE2 TYR A 17 6.573 -1.670 5.996 1.00 0.00 H new ATOM 0 HH TYR A 17 7.332 -3.528 5.022 1.00 0.00 H new ATOM 217 N VAL A 18 2.436 2.523 1.064 1.00 0.00 N ATOM 218 CA VAL A 18 1.354 3.311 0.390 1.00 0.00 C ATOM 219 C VAL A 18 0.330 2.366 -0.256 1.00 0.00 C ATOM 220 O VAL A 18 0.611 1.208 -0.504 1.00 0.00 O ATOM 221 CB VAL A 18 2.062 4.156 -0.683 1.00 0.00 C ATOM 222 CG1 VAL A 18 3.093 5.073 -0.019 1.00 0.00 C ATOM 223 CG2 VAL A 18 2.769 3.243 -1.696 1.00 0.00 C ATOM 0 H VAL A 18 2.849 1.785 0.494 1.00 0.00 H new ATOM 0 HA VAL A 18 0.809 3.937 1.097 1.00 0.00 H new ATOM 0 HB VAL A 18 1.318 4.758 -1.204 1.00 0.00 H new ATOM 0 HG11 VAL A 18 3.593 5.670 -0.781 1.00 0.00 H new ATOM 0 HG12 VAL A 18 2.591 5.733 0.688 1.00 0.00 H new ATOM 0 HG13 VAL A 18 3.830 4.469 0.510 1.00 0.00 H new ATOM 0 HG21 VAL A 18 3.266 3.853 -2.450 1.00 0.00 H new ATOM 0 HG22 VAL A 18 3.508 2.630 -1.180 1.00 0.00 H new ATOM 0 HG23 VAL A 18 2.035 2.597 -2.178 1.00 0.00 H new ATOM 233 N CYS A 19 -0.855 2.856 -0.533 1.00 0.00 N ATOM 234 CA CYS A 19 -1.898 1.989 -1.166 1.00 0.00 C ATOM 235 C CYS A 19 -1.613 1.824 -2.661 1.00 0.00 C ATOM 236 O CYS A 19 -1.587 2.786 -3.408 1.00 0.00 O ATOM 237 CB CYS A 19 -3.224 2.722 -0.953 1.00 0.00 C ATOM 238 SG CYS A 19 -3.842 2.378 0.710 1.00 0.00 S ATOM 0 H CYS A 19 -1.144 3.817 -0.348 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.915 0.990 -0.730 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -3.084 3.795 -1.086 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -3.953 2.401 -1.697 1.00 0.00 H new ATOM 243 N SER A 20 -1.399 0.612 -3.100 1.00 0.00 N ATOM 244 CA SER A 20 -1.115 0.372 -4.547 1.00 0.00 C ATOM 245 C SER A 20 -2.418 0.109 -5.311 1.00 0.00 C ATOM 246 O SER A 20 -3.389 -0.362 -4.752 1.00 0.00 O ATOM 247 CB SER A 20 -0.212 -0.862 -4.572 1.00 0.00 C ATOM 248 OG SER A 20 -0.028 -1.291 -5.916 1.00 0.00 O ATOM 0 H SER A 20 -1.409 -0.225 -2.518 1.00 0.00 H new ATOM 0 HA SER A 20 -0.643 1.231 -5.024 1.00 0.00 H new ATOM 0 HB2 SER A 20 0.752 -0.629 -4.119 1.00 0.00 H new ATOM 0 HB3 SER A 20 -0.657 -1.663 -3.982 1.00 0.00 H new ATOM 0 HG SER A 20 0.288 -2.219 -5.923 1.00 0.00 H new ATOM 254 N ARG A 21 -2.442 0.402 -6.588 1.00 0.00 N ATOM 255 CA ARG A 21 -3.679 0.155 -7.389 1.00 0.00 C ATOM 256 C ARG A 21 -3.722 -1.314 -7.828 1.00 0.00 C ATOM 257 O ARG A 21 -4.714 -1.993 -7.649 1.00 0.00 O ATOM 258 CB ARG A 21 -3.572 1.083 -8.604 1.00 0.00 C ATOM 259 CG ARG A 21 -4.932 1.735 -8.872 1.00 0.00 C ATOM 260 CD ARG A 21 -5.875 0.713 -9.520 1.00 0.00 C ATOM 261 NE ARG A 21 -5.974 1.116 -10.953 1.00 0.00 N ATOM 262 CZ ARG A 21 -6.880 0.570 -11.720 1.00 0.00 C ATOM 263 NH1 ARG A 21 -7.934 1.256 -12.080 1.00 0.00 N ATOM 264 NH2 ARG A 21 -6.732 -0.665 -12.125 1.00 0.00 N ATOM 0 H ARG A 21 -1.660 0.800 -7.108 1.00 0.00 H new ATOM 0 HA ARG A 21 -4.589 0.351 -6.821 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -2.819 1.850 -8.424 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -3.249 0.518 -9.479 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -5.361 2.100 -7.939 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -4.810 2.598 -9.526 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -5.483 -0.299 -9.423 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -6.854 0.723 -9.041 1.00 0.00 H new ATOM 0 HE ARG A 21 -5.336 1.816 -11.333 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -8.049 2.218 -11.762 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -8.641 0.829 -12.679 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -5.911 -1.200 -11.842 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -7.438 -1.093 -12.724 1.00 0.00 H new ATOM 278 N THR A 22 -2.644 -1.809 -8.392 1.00 0.00 N ATOM 279 CA THR A 22 -2.607 -3.239 -8.836 1.00 0.00 C ATOM 280 C THR A 22 -2.673 -4.166 -7.617 1.00 0.00 C ATOM 281 O THR A 22 -3.394 -5.146 -7.610 1.00 0.00 O ATOM 282 CB THR A 22 -1.262 -3.396 -9.558 1.00 0.00 C ATOM 283 OG1 THR A 22 -1.301 -2.688 -10.789 1.00 0.00 O ATOM 284 CG2 THR A 22 -0.984 -4.878 -9.831 1.00 0.00 C ATOM 0 H THR A 22 -1.787 -1.283 -8.564 1.00 0.00 H new ATOM 0 HA THR A 22 -3.447 -3.496 -9.481 1.00 0.00 H new ATOM 0 HB THR A 22 -0.469 -2.994 -8.928 1.00 0.00 H new ATOM 0 HG1 THR A 22 -0.442 -2.786 -11.250 1.00 0.00 H new ATOM 0 HG21 THR A 22 -0.028 -4.980 -10.344 1.00 0.00 H new ATOM 0 HG22 THR A 22 -0.950 -5.422 -8.887 1.00 0.00 H new ATOM 0 HG23 THR A 22 -1.777 -5.288 -10.457 1.00 0.00 H new ATOM 292 N TRP A 23 -1.920 -3.860 -6.592 1.00 0.00 N ATOM 293 CA TRP A 23 -1.920 -4.715 -5.366 1.00 0.00 C ATOM 294 C TRP A 23 -3.115 -4.373 -4.465 1.00 0.00 C ATOM 295 O TRP A 23 -3.634 -5.225 -3.771 1.00 0.00 O ATOM 296 CB TRP A 23 -0.595 -4.399 -4.662 1.00 0.00 C ATOM 297 CG TRP A 23 0.555 -4.683 -5.580 1.00 0.00 C ATOM 298 CD1 TRP A 23 1.670 -3.922 -5.678 1.00 0.00 C ATOM 299 CD2 TRP A 23 0.727 -5.784 -6.523 1.00 0.00 C ATOM 300 NE1 TRP A 23 2.511 -4.481 -6.623 1.00 0.00 N ATOM 301 CE2 TRP A 23 1.974 -5.629 -7.172 1.00 0.00 C ATOM 302 CE3 TRP A 23 -0.070 -6.891 -6.877 1.00 0.00 C ATOM 303 CZ2 TRP A 23 2.415 -6.537 -8.136 1.00 0.00 C ATOM 304 CZ3 TRP A 23 0.371 -7.805 -7.846 1.00 0.00 C ATOM 305 CH2 TRP A 23 1.610 -7.629 -8.475 1.00 0.00 C ATOM 0 H TRP A 23 -1.301 -3.050 -6.551 1.00 0.00 H new ATOM 0 HA TRP A 23 -2.011 -5.775 -5.605 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -0.577 -3.353 -4.356 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -0.504 -4.998 -3.756 1.00 0.00 H new ATOM 0 HD1 TRP A 23 1.870 -3.025 -5.111 1.00 0.00 H new ATOM 0 HE1 TRP A 23 3.418 -4.093 -6.883 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -1.027 -7.037 -6.399 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 3.372 -6.397 -8.617 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -0.249 -8.650 -8.108 1.00 0.00 H new ATOM 0 HH2 TRP A 23 1.943 -8.336 -9.221 1.00 0.00 H new ATOM 316 N LYS A 24 -3.555 -3.135 -4.471 1.00 0.00 N ATOM 317 CA LYS A 24 -4.720 -2.722 -3.618 1.00 0.00 C ATOM 318 C LYS A 24 -4.410 -2.910 -2.123 1.00 0.00 C ATOM 319 O LYS A 24 -5.308 -3.055 -1.314 1.00 0.00 O ATOM 320 CB LYS A 24 -5.890 -3.618 -4.049 1.00 0.00 C ATOM 321 CG LYS A 24 -6.759 -2.877 -5.069 1.00 0.00 C ATOM 322 CD LYS A 24 -7.086 -3.809 -6.239 1.00 0.00 C ATOM 323 CE LYS A 24 -8.348 -3.310 -6.952 1.00 0.00 C ATOM 324 NZ LYS A 24 -7.898 -2.932 -8.322 1.00 0.00 N ATOM 0 H LYS A 24 -3.154 -2.386 -5.035 1.00 0.00 H new ATOM 0 HA LYS A 24 -4.952 -1.665 -3.751 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -5.511 -4.543 -4.483 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -6.488 -3.895 -3.181 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -7.679 -2.534 -4.596 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -6.237 -1.991 -5.431 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -6.250 -3.841 -6.937 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -7.238 -4.826 -5.877 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -9.113 -4.086 -6.989 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -8.784 -2.457 -6.431 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -8.710 -2.581 -8.869 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -7.176 -2.187 -8.257 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -7.494 -3.765 -8.797 1.00 0.00 H new ATOM 338 N TRP A 25 -3.153 -2.885 -1.744 1.00 0.00 N ATOM 339 CA TRP A 25 -2.805 -3.039 -0.296 1.00 0.00 C ATOM 340 C TRP A 25 -1.588 -2.164 0.046 1.00 0.00 C ATOM 341 O TRP A 25 -1.022 -1.515 -0.814 1.00 0.00 O ATOM 342 CB TRP A 25 -2.539 -4.549 -0.078 1.00 0.00 C ATOM 343 CG TRP A 25 -1.166 -4.953 -0.536 1.00 0.00 C ATOM 344 CD1 TRP A 25 -0.005 -4.544 0.022 1.00 0.00 C ATOM 345 CD2 TRP A 25 -0.797 -5.869 -1.608 1.00 0.00 C ATOM 346 NE1 TRP A 25 1.050 -5.116 -0.662 1.00 0.00 N ATOM 347 CE2 TRP A 25 0.614 -5.945 -1.672 1.00 0.00 C ATOM 348 CE3 TRP A 25 -1.540 -6.622 -2.530 1.00 0.00 C ATOM 349 CZ2 TRP A 25 1.263 -6.739 -2.616 1.00 0.00 C ATOM 350 CZ3 TRP A 25 -0.890 -7.424 -3.481 1.00 0.00 C ATOM 351 CH2 TRP A 25 0.508 -7.482 -3.525 1.00 0.00 C ATOM 0 H TRP A 25 -2.358 -2.765 -2.372 1.00 0.00 H new ATOM 0 HA TRP A 25 -3.605 -2.707 0.365 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -2.653 -4.788 0.979 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -3.286 -5.130 -0.618 1.00 0.00 H new ATOM 0 HD1 TRP A 25 0.084 -3.877 0.867 1.00 0.00 H new ATOM 0 HE1 TRP A 25 2.032 -4.945 -0.446 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -2.619 -6.584 -2.508 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 2.342 -6.779 -2.644 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -1.473 -8.001 -4.184 1.00 0.00 H new ATOM 0 HH2 TRP A 25 1.001 -8.100 -4.261 1.00 0.00 H new ATOM 362 N CYS A 26 -1.191 -2.130 1.296 1.00 0.00 N ATOM 363 CA CYS A 26 -0.019 -1.285 1.691 1.00 0.00 C ATOM 364 C CYS A 26 1.280 -1.889 1.148 1.00 0.00 C ATOM 365 O CYS A 26 1.818 -2.831 1.698 1.00 0.00 O ATOM 366 CB CYS A 26 -0.004 -1.283 3.220 1.00 0.00 C ATOM 367 SG CYS A 26 -1.624 -0.778 3.857 1.00 0.00 S ATOM 0 H CYS A 26 -1.627 -2.649 2.058 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.098 -0.275 1.288 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.248 -2.277 3.590 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.767 -0.603 3.583 1.00 0.00 H new ATOM 372 N VAL A 27 1.782 -1.347 0.071 1.00 0.00 N ATOM 373 CA VAL A 27 3.049 -1.874 -0.528 1.00 0.00 C ATOM 374 C VAL A 27 4.156 -0.823 -0.391 1.00 0.00 C ATOM 375 O VAL A 27 3.888 0.354 -0.238 1.00 0.00 O ATOM 376 CB VAL A 27 2.752 -2.139 -2.017 1.00 0.00 C ATOM 377 CG1 VAL A 27 3.597 -3.320 -2.502 1.00 0.00 C ATOM 378 CG2 VAL A 27 1.268 -2.472 -2.229 1.00 0.00 C ATOM 0 H VAL A 27 1.369 -0.557 -0.425 1.00 0.00 H new ATOM 0 HA VAL A 27 3.382 -2.783 -0.027 1.00 0.00 H new ATOM 0 HB VAL A 27 2.997 -1.239 -2.581 1.00 0.00 H new ATOM 0 HG11 VAL A 27 3.388 -3.509 -3.555 1.00 0.00 H new ATOM 0 HG12 VAL A 27 4.654 -3.086 -2.378 1.00 0.00 H new ATOM 0 HG13 VAL A 27 3.351 -4.207 -1.919 1.00 0.00 H new ATOM 0 HG21 VAL A 27 1.084 -2.655 -3.288 1.00 0.00 H new ATOM 0 HG22 VAL A 27 1.010 -3.363 -1.657 1.00 0.00 H new ATOM 0 HG23 VAL A 27 0.656 -1.635 -1.894 1.00 0.00 H new ATOM 388 N LEU A 28 5.395 -1.236 -0.448 1.00 0.00 N ATOM 389 CA LEU A 28 6.516 -0.256 -0.325 1.00 0.00 C ATOM 390 C LEU A 28 6.586 0.627 -1.578 1.00 0.00 C ATOM 391 O LEU A 28 6.617 0.136 -2.692 1.00 0.00 O ATOM 392 CB LEU A 28 7.781 -1.109 -0.190 1.00 0.00 C ATOM 393 CG LEU A 28 8.742 -0.452 0.805 1.00 0.00 C ATOM 394 CD1 LEU A 28 8.962 -1.388 1.996 1.00 0.00 C ATOM 395 CD2 LEU A 28 10.081 -0.180 0.114 1.00 0.00 C ATOM 0 H LEU A 28 5.679 -2.207 -0.574 1.00 0.00 H new ATOM 0 HA LEU A 28 6.389 0.413 0.526 1.00 0.00 H new ATOM 0 HB2 LEU A 28 7.521 -2.112 0.149 1.00 0.00 H new ATOM 0 HB3 LEU A 28 8.265 -1.216 -1.161 1.00 0.00 H new ATOM 0 HG LEU A 28 8.316 0.488 1.157 1.00 0.00 H new ATOM 0 HD11 LEU A 28 9.646 -0.921 2.704 1.00 0.00 H new ATOM 0 HD12 LEU A 28 8.008 -1.583 2.487 1.00 0.00 H new ATOM 0 HD13 LEU A 28 9.389 -2.328 1.646 1.00 0.00 H new ATOM 0 HD21 LEU A 28 10.767 0.288 0.821 1.00 0.00 H new ATOM 0 HD22 LEU A 28 10.507 -1.120 -0.237 1.00 0.00 H new ATOM 0 HD23 LEU A 28 9.924 0.486 -0.734 1.00 0.00 H new ATOM 407 N ALA A 29 6.605 1.926 -1.402 1.00 0.00 N ATOM 408 CA ALA A 29 6.669 2.849 -2.579 1.00 0.00 C ATOM 409 C ALA A 29 8.019 2.712 -3.294 1.00 0.00 C ATOM 410 O ALA A 29 9.053 2.583 -2.665 1.00 0.00 O ATOM 411 CB ALA A 29 6.512 4.255 -1.995 1.00 0.00 C ATOM 0 H ALA A 29 6.579 2.388 -0.493 1.00 0.00 H new ATOM 0 HA ALA A 29 5.897 2.626 -3.316 1.00 0.00 H new ATOM 0 HB1 ALA A 29 6.549 4.989 -2.800 1.00 0.00 H new ATOM 0 HB2 ALA A 29 5.555 4.330 -1.479 1.00 0.00 H new ATOM 0 HB3 ALA A 29 7.320 4.448 -1.290 1.00 0.00 H new ATOM 417 N GLY A 30 8.013 2.737 -4.604 1.00 0.00 N ATOM 418 CA GLY A 30 9.290 2.609 -5.371 1.00 0.00 C ATOM 419 C GLY A 30 9.216 3.459 -6.648 1.00 0.00 C ATOM 420 O GLY A 30 8.327 4.278 -6.791 1.00 0.00 O ATOM 0 H GLY A 30 7.175 2.841 -5.177 1.00 0.00 H new ATOM 0 HA2 GLY A 30 10.129 2.933 -4.755 1.00 0.00 H new ATOM 0 HA3 GLY A 30 9.468 1.565 -5.628 1.00 0.00 H new