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 Set 1.1: A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 17 TYR OH : rot 30:sc= -0.0647 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) USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot -159:sc= 0.717 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 7.497 5.389 5.881 1.00 0.00 N ATOM 2 CA GLY A 1 6.897 6.492 5.079 1.00 0.00 C ATOM 3 C GLY A 1 5.381 6.302 5.003 1.00 0.00 C ATOM 4 O GLY A 1 4.652 6.706 5.889 1.00 0.00 O ATOM 0 H1 GLY A 1 8.528 5.518 5.933 1.00 0.00 H new ATOM 0 H2 GLY A 1 7.098 5.401 6.841 1.00 0.00 H new ATOM 0 H3 GLY A 1 7.285 4.476 5.430 1.00 0.00 H new ATOM 0 HA2 GLY A 1 7.131 7.455 5.533 1.00 0.00 H new ATOM 0 HA3 GLY A 1 7.324 6.500 4.076 1.00 0.00 H new ATOM 10 N CYS A 2 4.904 5.683 3.954 1.00 0.00 N ATOM 11 CA CYS A 2 3.433 5.456 3.816 1.00 0.00 C ATOM 12 C CYS A 2 3.041 4.061 4.334 1.00 0.00 C ATOM 13 O CYS A 2 1.894 3.667 4.243 1.00 0.00 O ATOM 14 CB CYS A 2 3.158 5.562 2.316 1.00 0.00 C ATOM 15 SG CYS A 2 3.649 7.200 1.722 1.00 0.00 S ATOM 0 H CYS A 2 5.470 5.324 3.185 1.00 0.00 H new ATOM 0 HA CYS A 2 2.856 6.176 4.396 1.00 0.00 H new ATOM 0 HB2 CYS A 2 3.709 4.789 1.780 1.00 0.00 H new ATOM 0 HB3 CYS A 2 2.099 5.394 2.117 1.00 0.00 H new ATOM 20 N LEU A 3 3.976 3.312 4.875 1.00 0.00 N ATOM 21 CA LEU A 3 3.640 1.948 5.392 1.00 0.00 C ATOM 22 C LEU A 3 2.665 2.060 6.570 1.00 0.00 C ATOM 23 O LEU A 3 3.001 2.583 7.616 1.00 0.00 O ATOM 24 CB LEU A 3 4.974 1.347 5.849 1.00 0.00 C ATOM 25 CG LEU A 3 4.817 -0.165 6.042 1.00 0.00 C ATOM 26 CD1 LEU A 3 4.743 -0.852 4.677 1.00 0.00 C ATOM 27 CD2 LEU A 3 6.017 -0.708 6.823 1.00 0.00 C ATOM 0 H LEU A 3 4.953 3.587 4.980 1.00 0.00 H new ATOM 0 HA LEU A 3 3.159 1.327 4.636 1.00 0.00 H new ATOM 0 HB2 LEU A 3 5.749 1.551 5.110 1.00 0.00 H new ATOM 0 HB3 LEU A 3 5.293 1.812 6.782 1.00 0.00 H new ATOM 0 HG LEU A 3 3.901 -0.365 6.598 1.00 0.00 H new ATOM 0 HD11 LEU A 3 4.631 -1.927 4.816 1.00 0.00 H new ATOM 0 HD12 LEU A 3 3.887 -0.467 4.122 1.00 0.00 H new ATOM 0 HD13 LEU A 3 5.657 -0.652 4.119 1.00 0.00 H new ATOM 0 HD21 LEU A 3 5.905 -1.784 6.960 1.00 0.00 H new ATOM 0 HD22 LEU A 3 6.933 -0.506 6.269 1.00 0.00 H new ATOM 0 HD23 LEU A 3 6.068 -0.221 7.797 1.00 0.00 H new ATOM 39 N GLY A 4 1.458 1.579 6.401 1.00 0.00 N ATOM 40 CA GLY A 4 0.451 1.659 7.502 1.00 0.00 C ATOM 41 C GLY A 4 -0.807 2.381 7.005 1.00 0.00 C ATOM 42 O GLY A 4 -1.898 2.129 7.482 1.00 0.00 O ATOM 0 H GLY A 4 1.127 1.133 5.545 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.194 0.657 7.846 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.873 2.190 8.355 1.00 0.00 H new ATOM 46 N ASP A 5 -0.667 3.273 6.049 1.00 0.00 N ATOM 47 CA ASP A 5 -1.861 4.005 5.520 1.00 0.00 C ATOM 48 C ASP A 5 -2.893 3.006 4.986 1.00 0.00 C ATOM 49 O ASP A 5 -2.548 2.013 4.376 1.00 0.00 O ATOM 50 CB ASP A 5 -1.328 4.881 4.384 1.00 0.00 C ATOM 51 CG ASP A 5 -2.411 5.866 3.938 1.00 0.00 C ATOM 52 OD1 ASP A 5 -3.179 5.512 3.058 1.00 0.00 O ATOM 53 OD2 ASP A 5 -2.454 6.957 4.483 1.00 0.00 O ATOM 0 H ASP A 5 0.221 3.524 5.615 1.00 0.00 H new ATOM 0 HA ASP A 5 -2.354 4.598 6.290 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -0.443 5.425 4.716 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -1.022 4.257 3.544 1.00 0.00 H new ATOM 58 N LYS A 6 -4.153 3.261 5.215 1.00 0.00 N ATOM 59 CA LYS A 6 -5.207 2.319 4.727 1.00 0.00 C ATOM 60 C LYS A 6 -5.593 2.636 3.279 1.00 0.00 C ATOM 61 O LYS A 6 -5.694 3.784 2.887 1.00 0.00 O ATOM 62 CB LYS A 6 -6.404 2.533 5.660 1.00 0.00 C ATOM 63 CG LYS A 6 -6.287 1.600 6.870 1.00 0.00 C ATOM 64 CD LYS A 6 -6.641 0.167 6.458 1.00 0.00 C ATOM 65 CE LYS A 6 -8.162 0.031 6.329 1.00 0.00 C ATOM 66 NZ LYS A 6 -8.418 -1.436 6.263 1.00 0.00 N ATOM 0 H LYS A 6 -4.500 4.078 5.717 1.00 0.00 H new ATOM 0 HA LYS A 6 -4.860 1.286 4.738 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -6.439 3.571 5.991 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -7.334 2.337 5.126 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -5.273 1.633 7.269 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -6.954 1.935 7.665 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -6.162 -0.079 5.510 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -6.264 -0.539 7.198 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -8.671 0.482 7.181 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -8.528 0.535 5.435 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -9.440 -1.606 6.174 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -7.927 -1.837 5.439 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -8.066 -1.889 7.130 1.00 0.00 H new ATOM 80 N CYS A 7 -5.819 1.617 2.490 1.00 0.00 N ATOM 81 CA CYS A 7 -6.215 1.827 1.066 1.00 0.00 C ATOM 82 C CYS A 7 -7.395 0.912 0.724 1.00 0.00 C ATOM 83 O CYS A 7 -7.471 -0.213 1.184 1.00 0.00 O ATOM 84 CB CYS A 7 -4.982 1.451 0.240 1.00 0.00 C ATOM 85 SG CYS A 7 -5.336 1.697 -1.519 1.00 0.00 S ATOM 0 H CYS A 7 -5.745 0.640 2.775 1.00 0.00 H new ATOM 0 HA CYS A 7 -6.528 2.852 0.867 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -4.130 2.062 0.539 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.710 0.412 0.425 1.00 0.00 H new ATOM 90 N ASP A 8 -8.315 1.385 -0.077 1.00 0.00 N ATOM 91 CA ASP A 8 -9.494 0.541 -0.445 1.00 0.00 C ATOM 92 C ASP A 8 -9.106 -0.474 -1.526 1.00 0.00 C ATOM 93 O ASP A 8 -9.345 -1.659 -1.387 1.00 0.00 O ATOM 94 CB ASP A 8 -10.545 1.520 -0.976 1.00 0.00 C ATOM 95 CG ASP A 8 -11.939 1.048 -0.554 1.00 0.00 C ATOM 96 OD1 ASP A 8 -12.479 0.184 -1.224 1.00 0.00 O ATOM 97 OD2 ASP A 8 -12.442 1.559 0.434 1.00 0.00 O ATOM 0 H ASP A 8 -8.302 2.317 -0.492 1.00 0.00 H new ATOM 0 HA ASP A 8 -9.868 -0.030 0.405 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -10.355 2.521 -0.588 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -10.484 1.583 -2.062 1.00 0.00 H new ATOM 102 N TYR A 9 -8.510 -0.017 -2.600 1.00 0.00 N ATOM 103 CA TYR A 9 -8.103 -0.949 -3.694 1.00 0.00 C ATOM 104 C TYR A 9 -6.976 -0.327 -4.529 1.00 0.00 C ATOM 105 O TYR A 9 -5.911 -0.898 -4.669 1.00 0.00 O ATOM 106 CB TYR A 9 -9.363 -1.143 -4.544 1.00 0.00 C ATOM 107 CG TYR A 9 -9.198 -2.366 -5.413 1.00 0.00 C ATOM 108 CD1 TYR A 9 -9.256 -3.643 -4.842 1.00 0.00 C ATOM 109 CD2 TYR A 9 -8.983 -2.224 -6.789 1.00 0.00 C ATOM 110 CE1 TYR A 9 -9.099 -4.778 -5.646 1.00 0.00 C ATOM 111 CE2 TYR A 9 -8.826 -3.359 -7.594 1.00 0.00 C ATOM 112 CZ TYR A 9 -8.884 -4.636 -7.021 1.00 0.00 C ATOM 113 OH TYR A 9 -8.728 -5.755 -7.814 1.00 0.00 O ATOM 0 H TYR A 9 -8.288 0.965 -2.765 1.00 0.00 H new ATOM 0 HA TYR A 9 -7.725 -1.896 -3.309 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -10.235 -1.256 -3.900 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -9.536 -0.263 -5.164 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -9.422 -3.752 -3.780 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -8.938 -1.239 -7.230 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -9.144 -5.763 -5.205 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -8.660 -3.250 -8.656 1.00 0.00 H new ATOM 0 HH TYR A 9 -8.588 -5.480 -8.744 1.00 0.00 H new ATOM 123 N ASN A 10 -7.205 0.838 -5.083 1.00 0.00 N ATOM 124 CA ASN A 10 -6.153 1.504 -5.909 1.00 0.00 C ATOM 125 C ASN A 10 -6.249 3.030 -5.755 1.00 0.00 C ATOM 126 O ASN A 10 -6.153 3.768 -6.720 1.00 0.00 O ATOM 127 CB ASN A 10 -6.456 1.078 -7.350 1.00 0.00 C ATOM 128 CG ASN A 10 -5.171 0.585 -8.023 1.00 0.00 C ATOM 129 OD1 ASN A 10 -4.959 -0.604 -8.154 1.00 0.00 O ATOM 130 ND2 ASN A 10 -4.299 1.454 -8.460 1.00 0.00 N ATOM 0 H ASN A 10 -8.079 1.357 -4.998 1.00 0.00 H new ATOM 0 HA ASN A 10 -5.144 1.222 -5.609 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -7.207 0.288 -7.356 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -6.871 1.917 -7.908 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -3.442 1.134 -8.910 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -4.475 2.453 -8.351 1.00 0.00 H new ATOM 137 N ASN A 11 -6.436 3.505 -4.544 1.00 0.00 N ATOM 138 CA ASN A 11 -6.538 4.981 -4.312 1.00 0.00 C ATOM 139 C ASN A 11 -5.310 5.696 -4.890 1.00 0.00 C ATOM 140 O ASN A 11 -5.433 6.616 -5.677 1.00 0.00 O ATOM 141 CB ASN A 11 -6.593 5.142 -2.787 1.00 0.00 C ATOM 142 CG ASN A 11 -6.813 6.614 -2.428 1.00 0.00 C ATOM 143 OD1 ASN A 11 -5.890 7.300 -2.035 1.00 0.00 O ATOM 144 ND2 ASN A 11 -8.006 7.133 -2.543 1.00 0.00 N ATOM 0 H ASN A 11 -6.522 2.931 -3.705 1.00 0.00 H new ATOM 0 HA ASN A 11 -7.412 5.416 -4.797 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -7.399 4.534 -2.377 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -5.665 4.784 -2.341 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -8.161 8.112 -2.303 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -8.782 6.559 -2.873 1.00 0.00 H new ATOM 151 N GLY A 12 -4.129 5.273 -4.510 1.00 0.00 N ATOM 152 CA GLY A 12 -2.892 5.919 -5.037 1.00 0.00 C ATOM 153 C GLY A 12 -2.011 6.373 -3.873 1.00 0.00 C ATOM 154 O GLY A 12 -2.049 7.520 -3.469 1.00 0.00 O ATOM 0 H GLY A 12 -3.971 4.506 -3.856 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -2.345 5.218 -5.668 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -3.154 6.773 -5.662 1.00 0.00 H new ATOM 158 N CYS A 13 -1.209 5.485 -3.339 1.00 0.00 N ATOM 159 CA CYS A 13 -0.311 5.867 -2.206 1.00 0.00 C ATOM 160 C CYS A 13 0.922 6.603 -2.749 1.00 0.00 C ATOM 161 O CYS A 13 1.115 6.700 -3.948 1.00 0.00 O ATOM 162 CB CYS A 13 0.093 4.543 -1.547 1.00 0.00 C ATOM 163 SG CYS A 13 0.331 4.796 0.230 1.00 0.00 S ATOM 0 H CYS A 13 -1.138 4.513 -3.639 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.797 6.535 -1.495 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.677 3.791 -1.717 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.012 4.167 -1.997 1.00 0.00 H new ATOM 168 N CYS A 14 1.753 7.128 -1.881 1.00 0.00 N ATOM 169 CA CYS A 14 2.968 7.862 -2.356 1.00 0.00 C ATOM 170 C CYS A 14 3.858 6.943 -3.204 1.00 0.00 C ATOM 171 O CYS A 14 3.732 5.732 -3.167 1.00 0.00 O ATOM 172 CB CYS A 14 3.703 8.312 -1.088 1.00 0.00 C ATOM 173 SG CYS A 14 4.286 6.868 -0.165 1.00 0.00 S ATOM 0 H CYS A 14 1.643 7.080 -0.868 1.00 0.00 H new ATOM 0 HA CYS A 14 2.704 8.710 -2.987 1.00 0.00 H new ATOM 0 HB2 CYS A 14 4.547 8.949 -1.353 1.00 0.00 H new ATOM 0 HB3 CYS A 14 3.037 8.908 -0.464 1.00 0.00 H new ATOM 178 N SER A 15 4.750 7.517 -3.975 1.00 0.00 N ATOM 179 CA SER A 15 5.652 6.694 -4.843 1.00 0.00 C ATOM 180 C SER A 15 6.413 5.655 -4.007 1.00 0.00 C ATOM 181 O SER A 15 7.012 5.975 -2.997 1.00 0.00 O ATOM 182 CB SER A 15 6.628 7.692 -5.469 1.00 0.00 C ATOM 183 OG SER A 15 6.077 8.192 -6.682 1.00 0.00 O ATOM 0 H SER A 15 4.893 8.525 -4.041 1.00 0.00 H new ATOM 0 HA SER A 15 5.092 6.140 -5.596 1.00 0.00 H new ATOM 0 HB2 SER A 15 6.820 8.513 -4.778 1.00 0.00 H new ATOM 0 HB3 SER A 15 7.585 7.209 -5.663 1.00 0.00 H new ATOM 0 HG SER A 15 6.700 8.833 -7.084 1.00 0.00 H new ATOM 189 N GLY A 16 6.389 4.414 -4.428 1.00 0.00 N ATOM 190 CA GLY A 16 7.108 3.344 -3.672 1.00 0.00 C ATOM 191 C GLY A 16 6.138 2.580 -2.757 1.00 0.00 C ATOM 192 O GLY A 16 6.556 1.757 -1.963 1.00 0.00 O ATOM 0 H GLY A 16 5.901 4.096 -5.265 1.00 0.00 H new ATOM 0 HA2 GLY A 16 7.578 2.652 -4.370 1.00 0.00 H new ATOM 0 HA3 GLY A 16 7.906 3.787 -3.076 1.00 0.00 H new ATOM 196 N TYR A 17 4.851 2.838 -2.853 1.00 0.00 N ATOM 197 CA TYR A 17 3.877 2.115 -1.979 1.00 0.00 C ATOM 198 C TYR A 17 2.652 1.668 -2.783 1.00 0.00 C ATOM 199 O TYR A 17 2.136 2.400 -3.607 1.00 0.00 O ATOM 200 CB TYR A 17 3.481 3.126 -0.902 1.00 0.00 C ATOM 201 CG TYR A 17 4.505 3.095 0.208 1.00 0.00 C ATOM 202 CD1 TYR A 17 5.630 3.926 0.145 1.00 0.00 C ATOM 203 CD2 TYR A 17 4.333 2.232 1.296 1.00 0.00 C ATOM 204 CE1 TYR A 17 6.582 3.895 1.169 1.00 0.00 C ATOM 205 CE2 TYR A 17 5.284 2.201 2.321 1.00 0.00 C ATOM 206 CZ TYR A 17 6.410 3.032 2.258 1.00 0.00 C ATOM 207 OH TYR A 17 7.348 3.000 3.270 1.00 0.00 O ATOM 0 H TYR A 17 4.439 3.514 -3.496 1.00 0.00 H new ATOM 0 HA TYR A 17 4.309 1.211 -1.549 1.00 0.00 H new ATOM 0 HB2 TYR A 17 3.421 4.127 -1.330 1.00 0.00 H new ATOM 0 HB3 TYR A 17 2.493 2.888 -0.508 1.00 0.00 H new ATOM 0 HD1 TYR A 17 5.763 4.592 -0.695 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.466 1.590 1.344 1.00 0.00 H new ATOM 0 HE1 TYR A 17 7.449 4.536 1.120 1.00 0.00 H new ATOM 0 HE2 TYR A 17 5.150 1.536 3.161 1.00 0.00 H new ATOM 0 HH TYR A 17 7.768 3.881 3.355 1.00 0.00 H new ATOM 217 N VAL A 18 2.186 0.466 -2.543 1.00 0.00 N ATOM 218 CA VAL A 18 0.991 -0.054 -3.283 1.00 0.00 C ATOM 219 C VAL A 18 -0.085 -0.510 -2.285 1.00 0.00 C ATOM 220 O VAL A 18 0.175 -0.654 -1.106 1.00 0.00 O ATOM 221 CB VAL A 18 1.507 -1.250 -4.099 1.00 0.00 C ATOM 222 CG1 VAL A 18 0.441 -1.686 -5.110 1.00 0.00 C ATOM 223 CG2 VAL A 18 2.782 -0.858 -4.853 1.00 0.00 C ATOM 0 H VAL A 18 2.584 -0.181 -1.863 1.00 0.00 H new ATOM 0 HA VAL A 18 0.539 0.705 -3.922 1.00 0.00 H new ATOM 0 HB VAL A 18 1.726 -2.072 -3.418 1.00 0.00 H new ATOM 0 HG11 VAL A 18 0.811 -2.534 -5.686 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -0.466 -1.976 -4.580 1.00 0.00 H new ATOM 0 HG13 VAL A 18 0.219 -0.859 -5.784 1.00 0.00 H new ATOM 0 HG21 VAL A 18 3.141 -1.711 -5.429 1.00 0.00 H new ATOM 0 HG22 VAL A 18 2.566 -0.030 -5.528 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.548 -0.554 -4.139 1.00 0.00 H new ATOM 233 N CYS A 19 -1.287 -0.742 -2.750 1.00 0.00 N ATOM 234 CA CYS A 19 -2.376 -1.196 -1.829 1.00 0.00 C ATOM 235 C CYS A 19 -2.406 -2.728 -1.762 1.00 0.00 C ATOM 236 O CYS A 19 -2.692 -3.394 -2.740 1.00 0.00 O ATOM 237 CB CYS A 19 -3.672 -0.657 -2.439 1.00 0.00 C ATOM 238 SG CYS A 19 -3.629 1.153 -2.452 1.00 0.00 S ATOM 0 H CYS A 19 -1.562 -0.637 -3.727 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.230 -0.836 -0.811 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -3.793 -1.035 -3.454 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -4.530 -1.007 -1.864 1.00 0.00 H new ATOM 243 N SER A 20 -2.109 -3.289 -0.616 1.00 0.00 N ATOM 244 CA SER A 20 -2.115 -4.780 -0.480 1.00 0.00 C ATOM 245 C SER A 20 -3.553 -5.311 -0.418 1.00 0.00 C ATOM 246 O SER A 20 -4.481 -4.590 -0.105 1.00 0.00 O ATOM 247 CB SER A 20 -1.388 -5.065 0.833 1.00 0.00 C ATOM 248 OG SER A 20 -1.101 -6.456 0.920 1.00 0.00 O ATOM 0 H SER A 20 -1.862 -2.779 0.232 1.00 0.00 H new ATOM 0 HA SER A 20 -1.635 -5.266 -1.329 1.00 0.00 H new ATOM 0 HB2 SER A 20 -0.465 -4.488 0.883 1.00 0.00 H new ATOM 0 HB3 SER A 20 -2.004 -4.756 1.677 1.00 0.00 H new ATOM 0 HG SER A 20 -0.952 -6.701 1.857 1.00 0.00 H new ATOM 254 N ARG A 21 -3.738 -6.571 -0.718 1.00 0.00 N ATOM 255 CA ARG A 21 -5.105 -7.171 -0.684 1.00 0.00 C ATOM 256 C ARG A 21 -5.410 -7.769 0.703 1.00 0.00 C ATOM 257 O ARG A 21 -6.559 -7.939 1.069 1.00 0.00 O ATOM 258 CB ARG A 21 -5.061 -8.264 -1.760 1.00 0.00 C ATOM 259 CG ARG A 21 -6.201 -9.264 -1.549 1.00 0.00 C ATOM 260 CD ARG A 21 -6.705 -9.772 -2.905 1.00 0.00 C ATOM 261 NE ARG A 21 -5.495 -10.290 -3.607 1.00 0.00 N ATOM 262 CZ ARG A 21 -5.225 -11.569 -3.591 1.00 0.00 C ATOM 263 NH1 ARG A 21 -4.170 -12.007 -2.953 1.00 0.00 N ATOM 264 NH2 ARG A 21 -6.012 -12.408 -4.211 1.00 0.00 N ATOM 0 H ARG A 21 -2.994 -7.215 -0.987 1.00 0.00 H new ATOM 0 HA ARG A 21 -5.889 -6.437 -0.869 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -5.142 -7.813 -2.749 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -4.103 -8.782 -1.723 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -5.855 -10.101 -0.943 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -7.016 -8.790 -1.002 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -7.452 -10.556 -2.778 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -7.177 -8.971 -3.474 1.00 0.00 H new ATOM 0 HE ARG A 21 -4.877 -9.645 -4.100 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -3.558 -11.351 -2.468 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -3.959 -13.005 -2.941 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -6.835 -12.065 -4.706 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -5.803 -13.406 -4.200 1.00 0.00 H new ATOM 278 N THR A 22 -4.396 -8.100 1.469 1.00 0.00 N ATOM 279 CA THR A 22 -4.632 -8.700 2.821 1.00 0.00 C ATOM 280 C THR A 22 -5.226 -7.660 3.788 1.00 0.00 C ATOM 281 O THR A 22 -6.426 -7.613 3.985 1.00 0.00 O ATOM 282 CB THR A 22 -3.250 -9.182 3.293 1.00 0.00 C ATOM 283 OG1 THR A 22 -2.704 -10.081 2.332 1.00 0.00 O ATOM 284 CG2 THR A 22 -3.385 -9.898 4.639 1.00 0.00 C ATOM 0 H THR A 22 -3.415 -7.980 1.216 1.00 0.00 H new ATOM 0 HA THR A 22 -5.351 -9.518 2.786 1.00 0.00 H new ATOM 0 HB THR A 22 -2.589 -8.322 3.405 1.00 0.00 H new ATOM 0 HG1 THR A 22 -1.823 -10.386 2.633 1.00 0.00 H new ATOM 0 HG21 THR A 22 -2.404 -10.238 4.970 1.00 0.00 H new ATOM 0 HG22 THR A 22 -3.799 -9.211 5.377 1.00 0.00 H new ATOM 0 HG23 THR A 22 -4.049 -10.756 4.530 1.00 0.00 H new ATOM 292 N TRP A 23 -4.407 -6.831 4.393 1.00 0.00 N ATOM 293 CA TRP A 23 -4.949 -5.806 5.346 1.00 0.00 C ATOM 294 C TRP A 23 -5.403 -4.545 4.592 1.00 0.00 C ATOM 295 O TRP A 23 -5.877 -3.600 5.195 1.00 0.00 O ATOM 296 CB TRP A 23 -3.798 -5.464 6.305 1.00 0.00 C ATOM 297 CG TRP A 23 -3.150 -6.716 6.814 1.00 0.00 C ATOM 298 CD1 TRP A 23 -1.817 -6.953 6.816 1.00 0.00 C ATOM 299 CD2 TRP A 23 -3.778 -7.897 7.396 1.00 0.00 C ATOM 300 NE1 TRP A 23 -1.588 -8.204 7.360 1.00 0.00 N ATOM 301 CE2 TRP A 23 -2.764 -8.825 7.733 1.00 0.00 C ATOM 302 CE3 TRP A 23 -5.115 -8.249 7.662 1.00 0.00 C ATOM 303 CZ2 TRP A 23 -3.066 -10.058 8.312 1.00 0.00 C ATOM 304 CZ3 TRP A 23 -5.421 -9.489 8.245 1.00 0.00 C ATOM 305 CH2 TRP A 23 -4.399 -10.391 8.569 1.00 0.00 C ATOM 0 H TRP A 23 -3.394 -6.818 4.270 1.00 0.00 H new ATOM 0 HA TRP A 23 -5.818 -6.190 5.881 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -3.060 -4.848 5.792 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -4.176 -4.877 7.142 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -1.057 -6.277 6.453 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -0.663 -8.618 7.472 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -5.910 -7.561 7.416 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -2.275 -10.750 8.560 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -6.450 -9.749 8.445 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -4.641 -11.343 9.017 1.00 0.00 H new ATOM 316 N LYS A 24 -5.265 -4.522 3.281 1.00 0.00 N ATOM 317 CA LYS A 24 -5.691 -3.328 2.483 1.00 0.00 C ATOM 318 C LYS A 24 -4.981 -2.058 2.979 1.00 0.00 C ATOM 319 O LYS A 24 -5.608 -1.131 3.457 1.00 0.00 O ATOM 320 CB LYS A 24 -7.211 -3.225 2.683 1.00 0.00 C ATOM 321 CG LYS A 24 -7.935 -3.763 1.442 1.00 0.00 C ATOM 322 CD LYS A 24 -8.868 -4.910 1.846 1.00 0.00 C ATOM 323 CE LYS A 24 -10.247 -4.708 1.205 1.00 0.00 C ATOM 324 NZ LYS A 24 -10.351 -5.761 0.154 1.00 0.00 N ATOM 0 H LYS A 24 -4.873 -5.286 2.730 1.00 0.00 H new ATOM 0 HA LYS A 24 -5.431 -3.431 1.429 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -7.510 -3.792 3.565 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -7.495 -2.187 2.860 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -8.507 -2.965 0.968 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -7.209 -4.113 0.708 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -8.446 -5.864 1.529 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -8.963 -4.949 2.931 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -11.042 -4.809 1.943 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -10.338 -3.711 0.773 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -11.270 -5.683 -0.326 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -9.586 -5.636 -0.540 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -10.269 -6.700 0.594 1.00 0.00 H new ATOM 338 N TRP A 25 -3.676 -2.005 2.854 1.00 0.00 N ATOM 339 CA TRP A 25 -2.928 -0.789 3.300 1.00 0.00 C ATOM 340 C TRP A 25 -1.718 -0.540 2.387 1.00 0.00 C ATOM 341 O TRP A 25 -1.453 -1.296 1.470 1.00 0.00 O ATOM 342 CB TRP A 25 -2.519 -1.056 4.762 1.00 0.00 C ATOM 343 CG TRP A 25 -1.240 -1.835 4.855 1.00 0.00 C ATOM 344 CD1 TRP A 25 -0.069 -1.328 5.298 1.00 0.00 C ATOM 345 CD2 TRP A 25 -0.984 -3.237 4.538 1.00 0.00 C ATOM 346 NE1 TRP A 25 0.888 -2.323 5.274 1.00 0.00 N ATOM 347 CE2 TRP A 25 0.376 -3.517 4.814 1.00 0.00 C ATOM 348 CE3 TRP A 25 -1.784 -4.283 4.045 1.00 0.00 C ATOM 349 CZ2 TRP A 25 0.921 -4.785 4.610 1.00 0.00 C ATOM 350 CZ3 TRP A 25 -1.237 -5.561 3.837 1.00 0.00 C ATOM 351 CH2 TRP A 25 0.111 -5.810 4.119 1.00 0.00 C ATOM 0 H TRP A 25 -3.099 -2.750 2.463 1.00 0.00 H new ATOM 0 HA TRP A 25 -3.534 0.115 3.239 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -2.404 -0.107 5.285 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -3.315 -1.604 5.267 1.00 0.00 H new ATOM 0 HD1 TRP A 25 0.093 -0.310 5.619 1.00 0.00 H new ATOM 0 HE1 TRP A 25 1.857 -2.190 5.562 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -2.826 -4.103 3.825 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 1.962 -4.972 4.830 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -1.861 -6.356 3.457 1.00 0.00 H new ATOM 0 HH2 TRP A 25 0.524 -6.795 3.957 1.00 0.00 H new ATOM 362 N CYS A 26 -0.999 0.529 2.615 1.00 0.00 N ATOM 363 CA CYS A 26 0.174 0.849 1.745 1.00 0.00 C ATOM 364 C CYS A 26 1.389 -0.006 2.120 1.00 0.00 C ATOM 365 O CYS A 26 1.847 0.005 3.248 1.00 0.00 O ATOM 366 CB CYS A 26 0.455 2.332 1.991 1.00 0.00 C ATOM 367 SG CYS A 26 -0.760 3.329 1.090 1.00 0.00 S ATOM 0 H CYS A 26 -1.173 1.196 3.367 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.030 0.639 0.695 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.404 2.552 3.057 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.464 2.582 1.662 1.00 0.00 H new ATOM 372 N VAL A 27 1.912 -0.744 1.172 1.00 0.00 N ATOM 373 CA VAL A 27 3.099 -1.605 1.441 1.00 0.00 C ATOM 374 C VAL A 27 4.300 -1.115 0.624 1.00 0.00 C ATOM 375 O VAL A 27 4.144 -0.551 -0.441 1.00 0.00 O ATOM 376 CB VAL A 27 2.685 -3.012 0.994 1.00 0.00 C ATOM 377 CG1 VAL A 27 1.576 -3.532 1.906 1.00 0.00 C ATOM 378 CG2 VAL A 27 2.180 -2.987 -0.455 1.00 0.00 C ATOM 0 H VAL A 27 1.562 -0.785 0.215 1.00 0.00 H new ATOM 0 HA VAL A 27 3.394 -1.584 2.490 1.00 0.00 H new ATOM 0 HB VAL A 27 3.553 -3.668 1.055 1.00 0.00 H new ATOM 0 HG11 VAL A 27 1.282 -4.532 1.588 1.00 0.00 H new ATOM 0 HG12 VAL A 27 1.938 -3.570 2.934 1.00 0.00 H new ATOM 0 HG13 VAL A 27 0.715 -2.866 1.849 1.00 0.00 H new ATOM 0 HG21 VAL A 27 1.890 -3.994 -0.757 1.00 0.00 H new ATOM 0 HG22 VAL A 27 1.318 -2.324 -0.529 1.00 0.00 H new ATOM 0 HG23 VAL A 27 2.973 -2.626 -1.110 1.00 0.00 H new ATOM 388 N LEU A 28 5.496 -1.330 1.112 1.00 0.00 N ATOM 389 CA LEU A 28 6.705 -0.878 0.353 1.00 0.00 C ATOM 390 C LEU A 28 6.858 -1.702 -0.930 1.00 0.00 C ATOM 391 O LEU A 28 7.021 -2.908 -0.887 1.00 0.00 O ATOM 392 CB LEU A 28 7.893 -1.115 1.291 1.00 0.00 C ATOM 393 CG LEU A 28 8.500 0.230 1.701 1.00 0.00 C ATOM 394 CD1 LEU A 28 9.623 0.000 2.715 1.00 0.00 C ATOM 395 CD2 LEU A 28 9.067 0.937 0.465 1.00 0.00 C ATOM 0 H LEU A 28 5.688 -1.796 1.998 1.00 0.00 H new ATOM 0 HA LEU A 28 6.634 0.168 0.056 1.00 0.00 H new ATOM 0 HB2 LEU A 28 7.568 -1.663 2.175 1.00 0.00 H new ATOM 0 HB3 LEU A 28 8.645 -1.728 0.794 1.00 0.00 H new ATOM 0 HG LEU A 28 7.726 0.851 2.152 1.00 0.00 H new ATOM 0 HD11 LEU A 28 10.053 0.959 3.005 1.00 0.00 H new ATOM 0 HD12 LEU A 28 9.221 -0.499 3.597 1.00 0.00 H new ATOM 0 HD13 LEU A 28 10.396 -0.624 2.266 1.00 0.00 H new ATOM 0 HD21 LEU A 28 9.498 1.894 0.759 1.00 0.00 H new ATOM 0 HD22 LEU A 28 9.839 0.315 0.012 1.00 0.00 H new ATOM 0 HD23 LEU A 28 8.267 1.106 -0.256 1.00 0.00 H new ATOM 407 N ALA A 29 6.803 -1.059 -2.070 1.00 0.00 N ATOM 408 CA ALA A 29 6.941 -1.799 -3.362 1.00 0.00 C ATOM 409 C ALA A 29 8.361 -2.360 -3.507 1.00 0.00 C ATOM 410 O ALA A 29 9.338 -1.666 -3.293 1.00 0.00 O ATOM 411 CB ALA A 29 6.656 -0.763 -4.452 1.00 0.00 C ATOM 0 H ALA A 29 6.668 -0.052 -2.162 1.00 0.00 H new ATOM 0 HA ALA A 29 6.259 -2.647 -3.422 1.00 0.00 H new ATOM 0 HB1 ALA A 29 6.739 -1.234 -5.432 1.00 0.00 H new ATOM 0 HB2 ALA A 29 5.649 -0.367 -4.323 1.00 0.00 H new ATOM 0 HB3 ALA A 29 7.378 0.051 -4.378 1.00 0.00 H new ATOM 417 N GLY A 30 8.476 -3.614 -3.868 1.00 0.00 N ATOM 418 CA GLY A 30 9.825 -4.234 -4.030 1.00 0.00 C ATOM 419 C GLY A 30 9.807 -5.663 -3.467 1.00 0.00 C ATOM 420 O GLY A 30 8.778 -6.312 -3.476 1.00 0.00 O ATOM 0 H GLY A 30 7.690 -4.236 -4.058 1.00 0.00 H new ATOM 0 HA2 GLY A 30 10.104 -4.251 -5.083 1.00 0.00 H new ATOM 0 HA3 GLY A 30 10.575 -3.637 -3.511 1.00 0.00 H new ATOM 424 N PRO A 31 10.948 -6.115 -2.991 1.00 0.00 N ATOM 425 CA PRO A 31 12.187 -5.288 -2.998 1.00 0.00 C ATOM 426 C PRO A 31 12.771 -5.196 -4.415 1.00 0.00 C ATOM 427 O PRO A 31 12.627 -6.102 -5.215 1.00 0.00 O ATOM 428 CB PRO A 31 13.134 -6.049 -2.074 1.00 0.00 C ATOM 429 CG PRO A 31 12.661 -7.467 -2.111 1.00 0.00 C ATOM 430 CD PRO A 31 11.181 -7.440 -2.400 1.00 0.00 C ATOM 0 HA PRO A 31 12.012 -4.262 -2.675 1.00 0.00 H new ATOM 0 HB2 PRO A 31 14.166 -5.969 -2.415 1.00 0.00 H new ATOM 0 HB3 PRO A 31 13.101 -5.649 -1.061 1.00 0.00 H new ATOM 0 HG2 PRO A 31 13.192 -8.029 -2.879 1.00 0.00 H new ATOM 0 HG3 PRO A 31 12.858 -7.962 -1.160 1.00 0.00 H new ATOM 0 HD2 PRO A 31 10.896 -8.237 -3.087 1.00 0.00 H new ATOM 0 HD3 PRO A 31 10.596 -7.578 -1.491 1.00 0.00 H new ATOM 438 N TRP A 32 13.430 -4.108 -4.724 1.00 0.00 N ATOM 439 CA TRP A 32 14.030 -3.948 -6.085 1.00 0.00 C ATOM 440 C TRP A 32 15.564 -3.950 -5.996 1.00 0.00 C ATOM 441 O TRP A 32 16.091 -3.336 -5.080 1.00 0.00 O ATOM 442 CB TRP A 32 13.511 -2.595 -6.590 1.00 0.00 C ATOM 443 CG TRP A 32 14.260 -2.186 -7.822 1.00 0.00 C ATOM 444 CD1 TRP A 32 14.915 -1.012 -7.977 1.00 0.00 C ATOM 445 CD2 TRP A 32 14.443 -2.924 -9.066 1.00 0.00 C ATOM 446 NE1 TRP A 32 15.486 -0.982 -9.236 1.00 0.00 N ATOM 447 CE2 TRP A 32 15.224 -2.137 -9.945 1.00 0.00 C ATOM 448 CE3 TRP A 32 14.012 -4.187 -9.512 1.00 0.00 C ATOM 449 CZ2 TRP A 32 15.564 -2.586 -11.222 1.00 0.00 C ATOM 450 CZ3 TRP A 32 14.353 -4.642 -10.796 1.00 0.00 C ATOM 451 CH2 TRP A 32 15.127 -3.843 -11.649 1.00 0.00 C ATOM 452 OXT TRP A 32 16.184 -4.564 -6.848 1.00 0.00 O ATOM 0 H TRP A 32 13.579 -3.322 -4.092 1.00 0.00 H new ATOM 0 HA TRP A 32 13.757 -4.762 -6.757 1.00 0.00 H new ATOM 0 HB2 TRP A 32 12.445 -2.664 -6.808 1.00 0.00 H new ATOM 0 HB3 TRP A 32 13.629 -1.838 -5.814 1.00 0.00 H new ATOM 0 HD1 TRP A 32 14.981 -0.227 -7.238 1.00 0.00 H new ATOM 0 HE1 TRP A 32 16.034 -0.201 -9.597 1.00 0.00 H new ATOM 0 HE3 TRP A 32 13.415 -4.810 -8.863 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 16.160 -1.967 -11.875 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 14.017 -5.613 -11.128 1.00 0.00 H new ATOM 0 HH2 TRP A 32 15.385 -4.199 -12.636 1.00 0.00 H new TER 463 TRP A 32