USER MOD reduce.3.24.130724 H: found=0, std=0, add=217, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 217 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=0.28) USER MOD Single : A 11 ASN : amide:sc= -0.461 X(o=-0.46,f=-0.38) USER MOD Single : A 15 SER OG : rot 35:sc= 0.527 USER MOD Single : A 17 TYR OH : rot 30:sc= 0 USER MOD Single : A 20 SER OG : rot -160:sc= -0.971 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 -8.114 -3.945 -9.049 1.00 0.00 N ATOM 2 CA GLY A 1 -7.668 -2.593 -9.496 1.00 0.00 C ATOM 3 C GLY A 1 -6.159 -2.458 -9.283 1.00 0.00 C ATOM 4 O GLY A 1 -5.370 -3.061 -9.986 1.00 0.00 O ATOM 0 H1 GLY A 1 -9.140 -4.038 -9.193 1.00 0.00 H new ATOM 0 H2 GLY A 1 -7.619 -4.674 -9.602 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.894 -4.067 -8.040 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.912 -2.447 -10.548 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.196 -1.821 -8.936 1.00 0.00 H new ATOM 10 N CYS A 2 -5.753 -1.674 -8.315 1.00 0.00 N ATOM 11 CA CYS A 2 -4.290 -1.501 -8.049 1.00 0.00 C ATOM 12 C CYS A 2 -3.835 -2.397 -6.886 1.00 0.00 C ATOM 13 O CYS A 2 -2.657 -2.480 -6.590 1.00 0.00 O ATOM 14 CB CYS A 2 -4.120 -0.025 -7.685 1.00 0.00 C ATOM 15 SG CYS A 2 -4.727 1.008 -9.043 1.00 0.00 S ATOM 0 H CYS A 2 -6.370 -1.146 -7.698 1.00 0.00 H new ATOM 0 HA CYS A 2 -3.687 -1.783 -8.913 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -4.668 0.200 -6.770 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -3.070 0.193 -7.489 1.00 0.00 H new ATOM 20 N LEU A 3 -4.750 -3.071 -6.226 1.00 0.00 N ATOM 21 CA LEU A 3 -4.352 -3.959 -5.092 1.00 0.00 C ATOM 22 C LEU A 3 -3.502 -5.121 -5.615 1.00 0.00 C ATOM 23 O LEU A 3 -3.945 -5.908 -6.432 1.00 0.00 O ATOM 24 CB LEU A 3 -5.667 -4.475 -4.501 1.00 0.00 C ATOM 25 CG LEU A 3 -5.373 -5.329 -3.262 1.00 0.00 C ATOM 26 CD1 LEU A 3 -5.852 -4.598 -2.005 1.00 0.00 C ATOM 27 CD2 LEU A 3 -6.101 -6.670 -3.383 1.00 0.00 C ATOM 0 H LEU A 3 -5.750 -3.043 -6.425 1.00 0.00 H new ATOM 0 HA LEU A 3 -3.756 -3.435 -4.345 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -6.311 -3.637 -4.233 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -6.204 -5.065 -5.243 1.00 0.00 H new ATOM 0 HG LEU A 3 -4.299 -5.502 -3.190 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -5.641 -5.208 -1.127 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -5.331 -3.644 -1.918 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -6.925 -4.420 -2.074 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -5.893 -7.278 -2.503 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -7.174 -6.496 -3.458 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -5.755 -7.193 -4.275 1.00 0.00 H new ATOM 39 N GLY A 4 -2.282 -5.226 -5.157 1.00 0.00 N ATOM 40 CA GLY A 4 -1.391 -6.327 -5.628 1.00 0.00 C ATOM 41 C GLY A 4 -0.043 -5.750 -6.079 1.00 0.00 C ATOM 42 O GLY A 4 0.956 -6.444 -6.099 1.00 0.00 O ATOM 0 H GLY A 4 -1.863 -4.594 -4.475 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -1.237 -7.050 -4.827 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -1.863 -6.861 -6.453 1.00 0.00 H new ATOM 46 N ASP A 5 -0.004 -4.486 -6.438 1.00 0.00 N ATOM 47 CA ASP A 5 1.284 -3.869 -6.882 1.00 0.00 C ATOM 48 C ASP A 5 2.288 -3.871 -5.726 1.00 0.00 C ATOM 49 O ASP A 5 1.968 -3.492 -4.618 1.00 0.00 O ATOM 50 CB ASP A 5 0.933 -2.432 -7.282 1.00 0.00 C ATOM 51 CG ASP A 5 1.468 -2.145 -8.687 1.00 0.00 C ATOM 52 OD1 ASP A 5 2.614 -1.737 -8.792 1.00 0.00 O ATOM 53 OD2 ASP A 5 0.723 -2.336 -9.635 1.00 0.00 O ATOM 0 H ASP A 5 -0.808 -3.859 -6.442 1.00 0.00 H new ATOM 0 HA ASP A 5 1.738 -4.416 -7.708 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -0.148 -2.291 -7.257 1.00 0.00 H new ATOM 0 HB3 ASP A 5 1.363 -1.730 -6.568 1.00 0.00 H new ATOM 58 N LYS A 6 3.497 -4.298 -5.977 1.00 0.00 N ATOM 59 CA LYS A 6 4.524 -4.328 -4.890 1.00 0.00 C ATOM 60 C LYS A 6 5.134 -2.937 -4.697 1.00 0.00 C ATOM 61 O LYS A 6 5.225 -2.156 -5.626 1.00 0.00 O ATOM 62 CB LYS A 6 5.584 -5.325 -5.364 1.00 0.00 C ATOM 63 CG LYS A 6 5.140 -6.748 -5.014 1.00 0.00 C ATOM 64 CD LYS A 6 5.732 -7.734 -6.023 1.00 0.00 C ATOM 65 CE LYS A 6 6.374 -8.908 -5.275 1.00 0.00 C ATOM 66 NZ LYS A 6 5.275 -9.899 -5.087 1.00 0.00 N ATOM 0 H LYS A 6 3.820 -4.628 -6.887 1.00 0.00 H new ATOM 0 HA LYS A 6 4.098 -4.620 -3.930 1.00 0.00 H new ATOM 0 HB2 LYS A 6 5.730 -5.233 -6.440 1.00 0.00 H new ATOM 0 HB3 LYS A 6 6.542 -5.105 -4.892 1.00 0.00 H new ATOM 0 HG2 LYS A 6 5.466 -7.004 -4.006 1.00 0.00 H new ATOM 0 HG3 LYS A 6 4.052 -6.813 -5.023 1.00 0.00 H new ATOM 0 HD2 LYS A 6 4.952 -8.098 -6.692 1.00 0.00 H new ATOM 0 HD3 LYS A 6 6.476 -7.234 -6.643 1.00 0.00 H new ATOM 0 HE2 LYS A 6 7.197 -9.336 -5.847 1.00 0.00 H new ATOM 0 HE3 LYS A 6 6.784 -8.588 -4.317 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 5.640 -10.731 -4.581 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 4.508 -9.466 -4.533 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 4.909 -10.192 -6.015 1.00 0.00 H new ATOM 80 N CYS A 7 5.547 -2.621 -3.495 1.00 0.00 N ATOM 81 CA CYS A 7 6.148 -1.278 -3.234 1.00 0.00 C ATOM 82 C CYS A 7 7.179 -1.359 -2.101 1.00 0.00 C ATOM 83 O CYS A 7 7.234 -2.327 -1.365 1.00 0.00 O ATOM 84 CB CYS A 7 4.971 -0.386 -2.826 1.00 0.00 C ATOM 85 SG CYS A 7 4.170 -1.061 -1.347 1.00 0.00 S ATOM 0 H CYS A 7 5.494 -3.236 -2.683 1.00 0.00 H new ATOM 0 HA CYS A 7 6.672 -0.890 -4.107 1.00 0.00 H new ATOM 0 HB2 CYS A 7 5.322 0.627 -2.630 1.00 0.00 H new ATOM 0 HB3 CYS A 7 4.252 -0.322 -3.643 1.00 0.00 H new ATOM 90 N ASP A 8 7.995 -0.343 -1.961 1.00 0.00 N ATOM 91 CA ASP A 8 9.027 -0.344 -0.879 1.00 0.00 C ATOM 92 C ASP A 8 9.063 1.019 -0.175 1.00 0.00 C ATOM 93 O ASP A 8 8.874 1.108 1.024 1.00 0.00 O ATOM 94 CB ASP A 8 10.354 -0.621 -1.593 1.00 0.00 C ATOM 95 CG ASP A 8 10.573 -2.133 -1.694 1.00 0.00 C ATOM 96 OD1 ASP A 8 11.129 -2.694 -0.765 1.00 0.00 O ATOM 97 OD2 ASP A 8 10.178 -2.704 -2.698 1.00 0.00 O ATOM 0 H ASP A 8 7.990 0.489 -2.551 1.00 0.00 H new ATOM 0 HA ASP A 8 8.817 -1.088 -0.111 1.00 0.00 H new ATOM 0 HB2 ASP A 8 10.343 -0.177 -2.588 1.00 0.00 H new ATOM 0 HB3 ASP A 8 11.177 -0.159 -1.047 1.00 0.00 H new ATOM 102 N TYR A 9 9.302 2.080 -0.909 1.00 0.00 N ATOM 103 CA TYR A 9 9.347 3.438 -0.282 1.00 0.00 C ATOM 104 C TYR A 9 8.654 4.465 -1.185 1.00 0.00 C ATOM 105 O TYR A 9 7.699 5.105 -0.787 1.00 0.00 O ATOM 106 CB TYR A 9 10.836 3.763 -0.142 1.00 0.00 C ATOM 107 CG TYR A 9 11.033 4.773 0.966 1.00 0.00 C ATOM 108 CD1 TYR A 9 10.726 6.123 0.747 1.00 0.00 C ATOM 109 CD2 TYR A 9 11.520 4.360 2.212 1.00 0.00 C ATOM 110 CE1 TYR A 9 10.910 7.058 1.773 1.00 0.00 C ATOM 111 CE2 TYR A 9 11.703 5.296 3.237 1.00 0.00 C ATOM 112 CZ TYR A 9 11.396 6.644 3.018 1.00 0.00 C ATOM 113 OH TYR A 9 11.578 7.566 4.029 1.00 0.00 O ATOM 0 H TYR A 9 9.468 2.063 -1.915 1.00 0.00 H new ATOM 0 HA TYR A 9 8.833 3.464 0.679 1.00 0.00 H new ATOM 0 HB2 TYR A 9 11.398 2.855 0.076 1.00 0.00 H new ATOM 0 HB3 TYR A 9 11.222 4.159 -1.081 1.00 0.00 H new ATOM 0 HD1 TYR A 9 10.348 6.442 -0.213 1.00 0.00 H new ATOM 0 HD2 TYR A 9 11.754 3.320 2.382 1.00 0.00 H new ATOM 0 HE1 TYR A 9 10.677 8.099 1.603 1.00 0.00 H new ATOM 0 HE2 TYR A 9 12.081 4.978 4.197 1.00 0.00 H new ATOM 0 HH TYR A 9 11.920 7.113 4.828 1.00 0.00 H new ATOM 123 N ASN A 10 9.129 4.626 -2.396 1.00 0.00 N ATOM 124 CA ASN A 10 8.502 5.609 -3.330 1.00 0.00 C ATOM 125 C ASN A 10 8.011 4.898 -4.597 1.00 0.00 C ATOM 126 O ASN A 10 8.163 5.394 -5.698 1.00 0.00 O ATOM 127 CB ASN A 10 9.618 6.606 -3.661 1.00 0.00 C ATOM 128 CG ASN A 10 9.010 7.985 -3.930 1.00 0.00 C ATOM 129 OD1 ASN A 10 8.446 8.220 -4.981 1.00 0.00 O ATOM 130 ND2 ASN A 10 9.098 8.915 -3.017 1.00 0.00 N ATOM 0 H ASN A 10 9.926 4.117 -2.778 1.00 0.00 H new ATOM 0 HA ASN A 10 7.634 6.103 -2.893 1.00 0.00 H new ATOM 0 HB2 ASN A 10 10.325 6.664 -2.833 1.00 0.00 H new ATOM 0 HB3 ASN A 10 10.176 6.267 -4.534 1.00 0.00 H new ATOM 0 HD21 ASN A 10 8.694 9.836 -3.187 1.00 0.00 H new ATOM 0 HD22 ASN A 10 9.571 8.720 -2.134 1.00 0.00 H new ATOM 137 N ASN A 11 7.417 3.738 -4.447 1.00 0.00 N ATOM 138 CA ASN A 11 6.908 2.992 -5.640 1.00 0.00 C ATOM 139 C ASN A 11 5.814 3.806 -6.340 1.00 0.00 C ATOM 140 O ASN A 11 5.891 4.068 -7.525 1.00 0.00 O ATOM 141 CB ASN A 11 6.338 1.683 -5.087 1.00 0.00 C ATOM 142 CG ASN A 11 6.179 0.674 -6.227 1.00 0.00 C ATOM 143 OD1 ASN A 11 5.129 0.587 -6.834 1.00 0.00 O ATOM 144 ND2 ASN A 11 7.183 -0.097 -6.546 1.00 0.00 N ATOM 0 H ASN A 11 7.263 3.276 -3.550 1.00 0.00 H new ATOM 0 HA ASN A 11 7.691 2.809 -6.376 1.00 0.00 H new ATOM 0 HB2 ASN A 11 7.000 1.281 -4.321 1.00 0.00 H new ATOM 0 HB3 ASN A 11 5.374 1.866 -4.612 1.00 0.00 H new ATOM 0 HD21 ASN A 11 7.087 -0.772 -7.304 1.00 0.00 H new ATOM 0 HD22 ASN A 11 8.064 -0.024 -6.037 1.00 0.00 H new ATOM 151 N GLY A 12 4.801 4.211 -5.613 1.00 0.00 N ATOM 152 CA GLY A 12 3.707 5.014 -6.229 1.00 0.00 C ATOM 153 C GLY A 12 2.442 4.164 -6.355 1.00 0.00 C ATOM 154 O GLY A 12 2.091 3.721 -7.433 1.00 0.00 O ATOM 0 H GLY A 12 4.687 4.018 -4.618 1.00 0.00 H new ATOM 0 HA2 GLY A 12 3.504 5.895 -5.620 1.00 0.00 H new ATOM 0 HA3 GLY A 12 4.015 5.370 -7.212 1.00 0.00 H new ATOM 158 N CYS A 13 1.747 3.943 -5.266 1.00 0.00 N ATOM 159 CA CYS A 13 0.492 3.133 -5.331 1.00 0.00 C ATOM 160 C CYS A 13 -0.652 4.008 -5.858 1.00 0.00 C ATOM 161 O CYS A 13 -0.515 5.212 -5.976 1.00 0.00 O ATOM 162 CB CYS A 13 0.207 2.695 -3.889 1.00 0.00 C ATOM 163 SG CYS A 13 1.444 1.484 -3.355 1.00 0.00 S ATOM 0 H CYS A 13 1.994 4.287 -4.338 1.00 0.00 H new ATOM 0 HA CYS A 13 0.588 2.274 -5.996 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.224 3.561 -3.227 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.791 2.262 -3.822 1.00 0.00 H new ATOM 168 N CYS A 14 -1.777 3.419 -6.172 1.00 0.00 N ATOM 169 CA CYS A 14 -2.924 4.230 -6.688 1.00 0.00 C ATOM 170 C CYS A 14 -3.463 5.142 -5.579 1.00 0.00 C ATOM 171 O CYS A 14 -3.206 4.927 -4.409 1.00 0.00 O ATOM 172 CB CYS A 14 -3.984 3.211 -7.109 1.00 0.00 C ATOM 173 SG CYS A 14 -3.713 2.742 -8.837 1.00 0.00 S ATOM 0 H CYS A 14 -1.952 2.417 -6.095 1.00 0.00 H new ATOM 0 HA CYS A 14 -2.633 4.873 -7.519 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.932 2.330 -6.469 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.981 3.635 -6.988 1.00 0.00 H new ATOM 178 N SER A 15 -4.207 6.159 -5.939 1.00 0.00 N ATOM 179 CA SER A 15 -4.765 7.087 -4.906 1.00 0.00 C ATOM 180 C SER A 15 -5.639 6.304 -3.918 1.00 0.00 C ATOM 181 O SER A 15 -6.607 5.672 -4.298 1.00 0.00 O ATOM 182 CB SER A 15 -5.598 8.112 -5.683 1.00 0.00 C ATOM 183 OG SER A 15 -6.562 7.437 -6.482 1.00 0.00 O ATOM 0 H SER A 15 -4.452 6.387 -6.903 1.00 0.00 H new ATOM 0 HA SER A 15 -3.984 7.574 -4.322 1.00 0.00 H new ATOM 0 HB2 SER A 15 -6.096 8.791 -4.991 1.00 0.00 H new ATOM 0 HB3 SER A 15 -4.949 8.720 -6.314 1.00 0.00 H new ATOM 0 HG SER A 15 -6.878 6.639 -6.009 1.00 0.00 H new ATOM 189 N GLY A 16 -5.291 6.331 -2.655 1.00 0.00 N ATOM 190 CA GLY A 16 -6.086 5.578 -1.638 1.00 0.00 C ATOM 191 C GLY A 16 -5.325 4.312 -1.212 1.00 0.00 C ATOM 192 O GLY A 16 -5.619 3.723 -0.189 1.00 0.00 O ATOM 0 H GLY A 16 -4.490 6.843 -2.285 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -6.273 6.210 -0.770 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -7.058 5.307 -2.051 1.00 0.00 H new ATOM 196 N TYR A 17 -4.352 3.888 -1.987 1.00 0.00 N ATOM 197 CA TYR A 17 -3.576 2.662 -1.623 1.00 0.00 C ATOM 198 C TYR A 17 -2.296 3.047 -0.868 1.00 0.00 C ATOM 199 O TYR A 17 -1.708 4.083 -1.117 1.00 0.00 O ATOM 200 CB TYR A 17 -3.228 1.996 -2.957 1.00 0.00 C ATOM 201 CG TYR A 17 -4.382 1.133 -3.412 1.00 0.00 C ATOM 202 CD1 TYR A 17 -5.410 1.687 -4.184 1.00 0.00 C ATOM 203 CD2 TYR A 17 -4.422 -0.221 -3.062 1.00 0.00 C ATOM 204 CE1 TYR A 17 -6.478 0.886 -4.606 1.00 0.00 C ATOM 205 CE2 TYR A 17 -5.488 -1.022 -3.484 1.00 0.00 C ATOM 206 CZ TYR A 17 -6.516 -0.470 -4.257 1.00 0.00 C ATOM 207 OH TYR A 17 -7.568 -1.260 -4.673 1.00 0.00 O ATOM 0 H TYR A 17 -4.064 4.340 -2.855 1.00 0.00 H new ATOM 0 HA TYR A 17 -4.143 1.997 -0.971 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -3.011 2.756 -3.708 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -2.329 1.390 -2.848 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -5.379 2.732 -4.454 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -3.629 -0.648 -2.466 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -7.272 1.313 -5.200 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -5.518 -2.067 -3.213 1.00 0.00 H new ATOM 0 HH TYR A 17 -7.913 -0.922 -5.526 1.00 0.00 H new ATOM 217 N VAL A 18 -1.862 2.216 0.049 1.00 0.00 N ATOM 218 CA VAL A 18 -0.619 2.524 0.827 1.00 0.00 C ATOM 219 C VAL A 18 0.343 1.328 0.779 1.00 0.00 C ATOM 220 O VAL A 18 -0.046 0.220 0.463 1.00 0.00 O ATOM 221 CB VAL A 18 -1.084 2.778 2.269 1.00 0.00 C ATOM 222 CG1 VAL A 18 0.028 3.482 3.051 1.00 0.00 C ATOM 223 CG2 VAL A 18 -2.337 3.664 2.270 1.00 0.00 C ATOM 0 H VAL A 18 -2.316 1.336 0.293 1.00 0.00 H new ATOM 0 HA VAL A 18 -0.088 3.384 0.419 1.00 0.00 H new ATOM 0 HB VAL A 18 -1.317 1.822 2.737 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -0.304 3.661 4.074 1.00 0.00 H new ATOM 0 HG12 VAL A 18 0.918 2.853 3.063 1.00 0.00 H new ATOM 0 HG13 VAL A 18 0.262 4.433 2.574 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -2.659 3.838 3.297 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -2.109 4.618 1.795 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -3.135 3.166 1.719 1.00 0.00 H new ATOM 233 N CYS A 19 1.595 1.546 1.096 1.00 0.00 N ATOM 234 CA CYS A 19 2.585 0.424 1.072 1.00 0.00 C ATOM 235 C CYS A 19 2.613 -0.287 2.430 1.00 0.00 C ATOM 236 O CYS A 19 3.066 0.261 3.419 1.00 0.00 O ATOM 237 CB CYS A 19 3.933 1.088 0.778 1.00 0.00 C ATOM 238 SG CYS A 19 5.113 -0.156 0.194 1.00 0.00 S ATOM 0 H CYS A 19 1.975 2.452 1.370 1.00 0.00 H new ATOM 0 HA CYS A 19 2.336 -0.332 0.327 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.809 1.867 0.026 1.00 0.00 H new ATOM 0 HB3 CYS A 19 4.315 1.571 1.677 1.00 0.00 H new ATOM 243 N SER A 20 2.132 -1.505 2.482 1.00 0.00 N ATOM 244 CA SER A 20 2.125 -2.262 3.774 1.00 0.00 C ATOM 245 C SER A 20 3.481 -2.941 4.003 1.00 0.00 C ATOM 246 O SER A 20 4.192 -3.258 3.067 1.00 0.00 O ATOM 247 CB SER A 20 1.024 -3.312 3.619 1.00 0.00 C ATOM 248 OG SER A 20 -0.060 -2.987 4.478 1.00 0.00 O ATOM 0 H SER A 20 1.743 -2.009 1.685 1.00 0.00 H new ATOM 0 HA SER A 20 1.948 -1.608 4.628 1.00 0.00 H new ATOM 0 HB2 SER A 20 0.684 -3.349 2.584 1.00 0.00 H new ATOM 0 HB3 SER A 20 1.412 -4.301 3.863 1.00 0.00 H new ATOM 0 HG SER A 20 -0.609 -3.785 4.628 1.00 0.00 H new ATOM 254 N ARG A 21 3.841 -3.169 5.242 1.00 0.00 N ATOM 255 CA ARG A 21 5.150 -3.832 5.537 1.00 0.00 C ATOM 256 C ARG A 21 4.994 -5.364 5.610 1.00 0.00 C ATOM 257 O ARG A 21 5.966 -6.078 5.773 1.00 0.00 O ATOM 258 CB ARG A 21 5.587 -3.279 6.898 1.00 0.00 C ATOM 259 CG ARG A 21 5.845 -1.772 6.794 1.00 0.00 C ATOM 260 CD ARG A 21 6.362 -1.253 8.140 1.00 0.00 C ATOM 261 NE ARG A 21 6.585 0.208 7.940 1.00 0.00 N ATOM 262 CZ ARG A 21 6.705 0.997 8.976 1.00 0.00 C ATOM 263 NH1 ARG A 21 7.892 1.365 9.384 1.00 0.00 N ATOM 264 NH2 ARG A 21 5.638 1.416 9.606 1.00 0.00 N ATOM 0 H ARG A 21 3.286 -2.925 6.062 1.00 0.00 H new ATOM 0 HA ARG A 21 5.882 -3.631 4.755 1.00 0.00 H new ATOM 0 HB2 ARG A 21 4.816 -3.474 7.643 1.00 0.00 H new ATOM 0 HB3 ARG A 21 6.490 -3.788 7.234 1.00 0.00 H new ATOM 0 HG2 ARG A 21 6.574 -1.569 6.009 1.00 0.00 H new ATOM 0 HG3 ARG A 21 4.927 -1.252 6.519 1.00 0.00 H new ATOM 0 HD2 ARG A 21 5.639 -1.435 8.935 1.00 0.00 H new ATOM 0 HD3 ARG A 21 7.285 -1.756 8.427 1.00 0.00 H new ATOM 0 HE ARG A 21 6.644 0.591 6.997 1.00 0.00 H new ATOM 0 HH11 ARG A 21 8.724 1.037 8.894 1.00 0.00 H new ATOM 0 HH12 ARG A 21 7.985 1.980 10.192 1.00 0.00 H new ATOM 0 HH21 ARG A 21 4.712 1.127 9.289 1.00 0.00 H new ATOM 0 HH22 ARG A 21 5.732 2.031 10.414 1.00 0.00 H new ATOM 278 N THR A 22 3.787 -5.878 5.497 1.00 0.00 N ATOM 279 CA THR A 22 3.594 -7.364 5.569 1.00 0.00 C ATOM 280 C THR A 22 3.994 -8.015 4.241 1.00 0.00 C ATOM 281 O THR A 22 4.961 -8.749 4.169 1.00 0.00 O ATOM 282 CB THR A 22 2.098 -7.577 5.846 1.00 0.00 C ATOM 283 OG1 THR A 22 1.672 -6.710 6.888 1.00 0.00 O ATOM 284 CG2 THR A 22 1.859 -9.030 6.263 1.00 0.00 C ATOM 0 H THR A 22 2.934 -5.336 5.359 1.00 0.00 H new ATOM 0 HA THR A 22 4.212 -7.815 6.346 1.00 0.00 H new ATOM 0 HB THR A 22 1.531 -7.357 4.942 1.00 0.00 H new ATOM 0 HG1 THR A 22 0.717 -6.849 7.059 1.00 0.00 H new ATOM 0 HG21 THR A 22 0.798 -9.182 6.460 1.00 0.00 H new ATOM 0 HG22 THR A 22 2.179 -9.696 5.461 1.00 0.00 H new ATOM 0 HG23 THR A 22 2.430 -9.248 7.165 1.00 0.00 H new ATOM 292 N TRP A 23 3.259 -7.747 3.190 1.00 0.00 N ATOM 293 CA TRP A 23 3.595 -8.343 1.860 1.00 0.00 C ATOM 294 C TRP A 23 4.247 -7.285 0.955 1.00 0.00 C ATOM 295 O TRP A 23 4.490 -7.530 -0.212 1.00 0.00 O ATOM 296 CB TRP A 23 2.259 -8.810 1.260 1.00 0.00 C ATOM 297 CG TRP A 23 1.436 -9.523 2.293 1.00 0.00 C ATOM 298 CD1 TRP A 23 0.134 -9.263 2.560 1.00 0.00 C ATOM 299 CD2 TRP A 23 1.830 -10.601 3.194 1.00 0.00 C ATOM 300 NE1 TRP A 23 -0.295 -10.110 3.566 1.00 0.00 N ATOM 301 CE2 TRP A 23 0.714 -10.954 3.990 1.00 0.00 C ATOM 302 CE3 TRP A 23 3.035 -11.299 3.397 1.00 0.00 C ATOM 303 CZ2 TRP A 23 0.791 -11.963 4.952 1.00 0.00 C ATOM 304 CZ3 TRP A 23 3.116 -12.314 4.364 1.00 0.00 C ATOM 305 CH2 TRP A 23 1.996 -12.645 5.139 1.00 0.00 C ATOM 0 H TRP A 23 2.439 -7.140 3.196 1.00 0.00 H new ATOM 0 HA TRP A 23 4.301 -9.168 1.955 1.00 0.00 H new ATOM 0 HB2 TRP A 23 1.707 -7.952 0.876 1.00 0.00 H new ATOM 0 HB3 TRP A 23 2.446 -9.473 0.415 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -0.471 -8.516 2.068 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -1.241 -10.111 3.948 1.00 0.00 H new ATOM 0 HE3 TRP A 23 3.904 -11.052 2.805 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -0.074 -12.214 5.547 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 4.046 -12.842 4.511 1.00 0.00 H new ATOM 0 HH2 TRP A 23 2.064 -13.427 5.881 1.00 0.00 H new ATOM 316 N LYS A 24 4.536 -6.112 1.488 1.00 0.00 N ATOM 317 CA LYS A 24 5.176 -5.028 0.675 1.00 0.00 C ATOM 318 C LYS A 24 4.383 -4.776 -0.614 1.00 0.00 C ATOM 319 O LYS A 24 4.866 -5.008 -1.707 1.00 0.00 O ATOM 320 CB LYS A 24 6.587 -5.538 0.365 1.00 0.00 C ATOM 321 CG LYS A 24 7.334 -5.815 1.675 1.00 0.00 C ATOM 322 CD LYS A 24 8.834 -5.611 1.462 1.00 0.00 C ATOM 323 CE LYS A 24 9.524 -5.436 2.819 1.00 0.00 C ATOM 324 NZ LYS A 24 10.420 -4.256 2.652 1.00 0.00 N ATOM 0 H LYS A 24 4.352 -5.863 2.460 1.00 0.00 H new ATOM 0 HA LYS A 24 5.200 -4.077 1.208 1.00 0.00 H new ATOM 0 HB2 LYS A 24 6.532 -6.447 -0.233 1.00 0.00 H new ATOM 0 HB3 LYS A 24 7.130 -4.800 -0.226 1.00 0.00 H new ATOM 0 HG2 LYS A 24 6.974 -5.149 2.459 1.00 0.00 H new ATOM 0 HG3 LYS A 24 7.139 -6.834 2.008 1.00 0.00 H new ATOM 0 HD2 LYS A 24 9.257 -6.466 0.935 1.00 0.00 H new ATOM 0 HD3 LYS A 24 9.008 -4.734 0.838 1.00 0.00 H new ATOM 0 HE2 LYS A 24 8.796 -5.268 3.612 1.00 0.00 H new ATOM 0 HE3 LYS A 24 10.091 -6.326 3.090 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 10.926 -4.076 3.542 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 11.108 -4.447 1.895 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 9.852 -3.422 2.402 1.00 0.00 H new ATOM 338 N TRP A 25 3.165 -4.301 -0.493 1.00 0.00 N ATOM 339 CA TRP A 25 2.340 -4.034 -1.711 1.00 0.00 C ATOM 340 C TRP A 25 1.337 -2.897 -1.454 1.00 0.00 C ATOM 341 O TRP A 25 1.179 -2.433 -0.340 1.00 0.00 O ATOM 342 CB TRP A 25 1.631 -5.367 -2.014 1.00 0.00 C ATOM 343 CG TRP A 25 0.305 -5.454 -1.314 1.00 0.00 C ATOM 344 CD1 TRP A 25 -0.895 -5.357 -1.928 1.00 0.00 C ATOM 345 CD2 TRP A 25 0.021 -5.662 0.103 1.00 0.00 C ATOM 346 NE1 TRP A 25 -1.895 -5.493 -0.985 1.00 0.00 N ATOM 347 CE2 TRP A 25 -1.383 -5.682 0.279 1.00 0.00 C ATOM 348 CE3 TRP A 25 0.831 -5.834 1.240 1.00 0.00 C ATOM 349 CZ2 TRP A 25 -1.963 -5.866 1.534 1.00 0.00 C ATOM 350 CZ3 TRP A 25 0.248 -6.019 2.506 1.00 0.00 C ATOM 351 CH2 TRP A 25 -1.145 -6.034 2.651 1.00 0.00 C ATOM 0 H TRP A 25 2.710 -4.088 0.394 1.00 0.00 H new ATOM 0 HA TRP A 25 2.944 -3.706 -2.557 1.00 0.00 H new ATOM 0 HB2 TRP A 25 1.484 -5.466 -3.089 1.00 0.00 H new ATOM 0 HB3 TRP A 25 2.264 -6.197 -1.701 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -1.047 -5.199 -2.985 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -2.892 -5.458 -1.199 1.00 0.00 H new ATOM 0 HE3 TRP A 25 1.906 -5.824 1.140 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -3.038 -5.878 1.640 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 0.879 -6.150 3.373 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -1.585 -6.176 3.627 1.00 0.00 H new ATOM 362 N CYS A 26 0.660 -2.450 -2.485 1.00 0.00 N ATOM 363 CA CYS A 26 -0.334 -1.346 -2.315 1.00 0.00 C ATOM 364 C CYS A 26 -1.644 -1.907 -1.749 1.00 0.00 C ATOM 365 O CYS A 26 -2.288 -2.737 -2.363 1.00 0.00 O ATOM 366 CB CYS A 26 -0.558 -0.775 -3.721 1.00 0.00 C ATOM 367 SG CYS A 26 1.013 -0.187 -4.409 1.00 0.00 S ATOM 0 H CYS A 26 0.754 -2.803 -3.437 1.00 0.00 H new ATOM 0 HA CYS A 26 0.017 -0.580 -1.623 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.985 -1.540 -4.369 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -1.276 0.044 -3.680 1.00 0.00 H new ATOM 372 N VAL A 27 -2.041 -1.457 -0.585 1.00 0.00 N ATOM 373 CA VAL A 27 -3.312 -1.961 0.024 1.00 0.00 C ATOM 374 C VAL A 27 -4.277 -0.806 0.282 1.00 0.00 C ATOM 375 O VAL A 27 -3.892 0.345 0.344 1.00 0.00 O ATOM 376 CB VAL A 27 -2.916 -2.647 1.341 1.00 0.00 C ATOM 377 CG1 VAL A 27 -1.895 -1.797 2.108 1.00 0.00 C ATOM 378 CG2 VAL A 27 -4.154 -2.863 2.222 1.00 0.00 C ATOM 0 H VAL A 27 -1.541 -0.763 -0.030 1.00 0.00 H new ATOM 0 HA VAL A 27 -3.823 -2.657 -0.642 1.00 0.00 H new ATOM 0 HB VAL A 27 -2.469 -3.611 1.098 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -1.628 -2.300 3.037 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -1.002 -1.663 1.498 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -2.329 -0.823 2.335 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -3.859 -3.350 3.151 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -4.613 -1.900 2.447 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -4.871 -3.493 1.695 1.00 0.00 H new ATOM 388 N LEU A 28 -5.531 -1.122 0.437 1.00 0.00 N ATOM 389 CA LEU A 28 -6.555 -0.062 0.696 1.00 0.00 C ATOM 390 C LEU A 28 -6.329 0.565 2.076 1.00 0.00 C ATOM 391 O LEU A 28 -6.244 -0.125 3.075 1.00 0.00 O ATOM 392 CB LEU A 28 -7.908 -0.784 0.643 1.00 0.00 C ATOM 393 CG LEU A 28 -8.933 0.068 -0.119 1.00 0.00 C ATOM 394 CD1 LEU A 28 -9.076 1.438 0.552 1.00 0.00 C ATOM 395 CD2 LEU A 28 -8.473 0.256 -1.569 1.00 0.00 C ATOM 0 H LEU A 28 -5.897 -2.073 0.396 1.00 0.00 H new ATOM 0 HA LEU A 28 -6.502 0.747 -0.032 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -7.793 -1.752 0.155 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -8.265 -0.978 1.654 1.00 0.00 H new ATOM 0 HG LEU A 28 -9.897 -0.441 -0.106 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -9.805 2.036 0.006 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -9.413 1.306 1.580 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -8.112 1.947 0.548 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -9.203 0.861 -2.107 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.506 0.758 -1.582 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -8.383 -0.717 -2.051 1.00 0.00 H new ATOM 407 N ALA A 29 -6.229 1.871 2.134 1.00 0.00 N ATOM 408 CA ALA A 29 -6.006 2.553 3.446 1.00 0.00 C ATOM 409 C ALA A 29 -7.235 2.385 4.347 1.00 0.00 C ATOM 410 O ALA A 29 -8.318 2.835 4.022 1.00 0.00 O ATOM 411 CB ALA A 29 -5.791 4.029 3.101 1.00 0.00 C ATOM 0 H ALA A 29 -6.292 2.494 1.329 1.00 0.00 H new ATOM 0 HA ALA A 29 -5.156 2.135 3.986 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -5.620 4.596 4.016 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -4.925 4.127 2.447 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -6.675 4.417 2.594 1.00 0.00 H new ATOM 417 N GLY A 30 -7.073 1.737 5.474 1.00 0.00 N ATOM 418 CA GLY A 30 -8.227 1.533 6.399 1.00 0.00 C ATOM 419 C GLY A 30 -7.998 2.321 7.693 1.00 0.00 C ATOM 420 O GLY A 30 -7.332 1.845 8.593 1.00 0.00 O ATOM 0 H GLY A 30 -6.189 1.340 5.793 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -9.150 1.860 5.921 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -8.343 0.473 6.623 1.00 0.00 H new ATOM 424 N PRO A 31 -8.565 3.505 7.748 1.00 0.00 N ATOM 425 CA PRO A 31 -8.422 4.364 8.952 1.00 0.00 C ATOM 426 C PRO A 31 -9.296 3.825 10.096 1.00 0.00 C ATOM 427 O PRO A 31 -10.384 4.312 10.341 1.00 0.00 O ATOM 428 CB PRO A 31 -8.910 5.732 8.478 1.00 0.00 C ATOM 429 CG PRO A 31 -9.828 5.447 7.331 1.00 0.00 C ATOM 430 CD PRO A 31 -9.378 4.150 6.706 1.00 0.00 C ATOM 0 HA PRO A 31 -7.404 4.398 9.341 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -9.430 6.262 9.276 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -8.076 6.361 8.168 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -10.860 5.370 7.675 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -9.794 6.257 6.602 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -10.228 3.529 6.424 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -8.797 4.326 5.801 1.00 0.00 H new ATOM 438 N TRP A 32 -8.819 2.817 10.793 1.00 0.00 N ATOM 439 CA TRP A 32 -9.603 2.222 11.926 1.00 0.00 C ATOM 440 C TRP A 32 -11.035 1.873 11.472 1.00 0.00 C ATOM 441 O TRP A 32 -11.957 2.073 12.248 1.00 0.00 O ATOM 442 CB TRP A 32 -9.605 3.302 13.019 1.00 0.00 C ATOM 443 CG TRP A 32 -8.420 3.108 13.909 1.00 0.00 C ATOM 444 CD1 TRP A 32 -8.416 2.376 15.047 1.00 0.00 C ATOM 445 CD2 TRP A 32 -7.072 3.636 13.756 1.00 0.00 C ATOM 446 NE1 TRP A 32 -7.150 2.420 15.601 1.00 0.00 N ATOM 447 CE2 TRP A 32 -6.286 3.184 14.842 1.00 0.00 C ATOM 448 CE3 TRP A 32 -6.460 4.454 12.790 1.00 0.00 C ATOM 449 CZ2 TRP A 32 -4.941 3.532 14.965 1.00 0.00 C ATOM 450 CZ3 TRP A 32 -5.106 4.807 12.911 1.00 0.00 C ATOM 451 CH2 TRP A 32 -4.348 4.346 13.997 1.00 0.00 C ATOM 452 OXT TRP A 32 -11.181 1.404 10.354 1.00 0.00 O ATOM 0 H TRP A 32 -7.914 2.378 10.624 1.00 0.00 H new ATOM 0 HA TRP A 32 -9.168 1.290 12.287 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -9.576 4.293 12.567 1.00 0.00 H new ATOM 0 HB3 TRP A 32 -10.525 3.244 13.601 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -9.263 1.845 15.456 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -6.887 1.946 16.465 1.00 0.00 H new ATOM 0 HE3 TRP A 32 -7.035 4.813 11.949 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -4.362 3.174 15.803 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -4.646 5.437 12.164 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -3.307 4.620 14.085 1.00 0.00 H new TER 463 TRP A 32