USER MOD reduce.3.24.130724 H: found=0, std=0, add=173, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 173 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 GLY H1 : A 1 GLY N : A 28 ASP C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 28 ASP C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.916 (180deg=-0.916) USER MOD Single : A 2 SER OG : rot 180:sc= 0.357 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -0.0858 K(o=-0.086,f=-0.95) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0.00464 USER MOD Single : A 21 ASN : amide:sc= 0.0588 X(o=0.059,f=-0.14) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -125:sc= -0.225 (180deg=-2.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 7.572 9.241 -0.849 1.00 0.00 N ATOM 2 CA GLY A 1 7.802 9.791 -2.163 1.00 0.00 C ATOM 3 C GLY A 1 6.559 9.758 -3.037 1.00 0.00 C ATOM 4 O GLY A 1 6.138 10.790 -3.559 1.00 0.00 O ATOM 0 H2 GLY A 1 8.451 9.288 -0.295 1.00 0.00 H new ATOM 0 HA2 GLY A 1 8.146 10.821 -2.066 1.00 0.00 H new ATOM 0 HA3 GLY A 1 8.600 9.232 -2.652 1.00 0.00 H new ATOM 8 N SER A 2 5.966 8.578 -3.201 1.00 0.00 N ATOM 9 CA SER A 2 4.769 8.437 -4.021 1.00 0.00 C ATOM 10 C SER A 2 3.955 7.213 -3.582 1.00 0.00 C ATOM 11 O SER A 2 3.863 6.901 -2.395 1.00 0.00 O ATOM 12 CB SER A 2 5.168 8.333 -5.500 1.00 0.00 C ATOM 13 OG SER A 2 4.044 8.464 -6.356 1.00 0.00 O ATOM 0 H SER A 2 6.294 7.710 -2.778 1.00 0.00 H new ATOM 0 HA SER A 2 4.139 9.317 -3.890 1.00 0.00 H new ATOM 0 HB2 SER A 2 5.897 9.108 -5.736 1.00 0.00 H new ATOM 0 HB3 SER A 2 5.653 7.373 -5.680 1.00 0.00 H new ATOM 0 HG SER A 2 4.334 8.395 -7.290 1.00 0.00 H new ATOM 19 N LEU A 3 3.386 6.509 -4.551 1.00 0.00 N ATOM 20 CA LEU A 3 2.612 5.310 -4.278 1.00 0.00 C ATOM 21 C LEU A 3 3.552 4.133 -4.062 1.00 0.00 C ATOM 22 O LEU A 3 4.596 4.044 -4.704 1.00 0.00 O ATOM 23 CB LEU A 3 1.647 5.013 -5.429 1.00 0.00 C ATOM 24 CG LEU A 3 0.570 6.075 -5.668 1.00 0.00 C ATOM 25 CD1 LEU A 3 -0.286 5.702 -6.868 1.00 0.00 C ATOM 26 CD2 LEU A 3 -0.296 6.245 -4.429 1.00 0.00 C ATOM 0 H LEU A 3 3.448 6.752 -5.540 1.00 0.00 H new ATOM 0 HA LEU A 3 2.023 5.471 -3.375 1.00 0.00 H new ATOM 0 HB2 LEU A 3 2.225 4.893 -6.345 1.00 0.00 H new ATOM 0 HB3 LEU A 3 1.157 4.059 -5.234 1.00 0.00 H new ATOM 0 HG LEU A 3 1.063 7.025 -5.876 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -1.047 6.467 -7.024 1.00 0.00 H new ATOM 0 HD12 LEU A 3 0.343 5.629 -7.755 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -0.769 4.742 -6.686 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -1.056 7.004 -4.617 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -0.780 5.298 -4.191 1.00 0.00 H new ATOM 0 HD23 LEU A 3 0.326 6.555 -3.590 1.00 0.00 H new ATOM 38 N CYS A 4 3.188 3.244 -3.154 1.00 0.00 N ATOM 39 CA CYS A 4 4.013 2.082 -2.856 1.00 0.00 C ATOM 40 C CYS A 4 3.961 1.075 -3.999 1.00 0.00 C ATOM 41 O CYS A 4 4.968 0.465 -4.350 1.00 0.00 O ATOM 42 CB CYS A 4 3.551 1.424 -1.557 1.00 0.00 C ATOM 43 SG CYS A 4 4.628 0.078 -0.970 1.00 0.00 S ATOM 0 H CYS A 4 2.327 3.303 -2.610 1.00 0.00 H new ATOM 0 HA CYS A 4 5.044 2.417 -2.737 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.487 2.186 -0.781 1.00 0.00 H new ATOM 0 HB3 CYS A 4 2.545 1.031 -1.701 1.00 0.00 H new ATOM 48 N GLY A 5 2.778 0.901 -4.572 1.00 0.00 N ATOM 49 CA GLY A 5 2.617 -0.038 -5.662 1.00 0.00 C ATOM 50 C GLY A 5 1.874 -1.282 -5.227 1.00 0.00 C ATOM 51 O GLY A 5 1.176 -1.907 -6.024 1.00 0.00 O ATOM 0 H GLY A 5 1.927 1.394 -4.301 1.00 0.00 H new ATOM 0 HA2 GLY A 5 2.076 0.442 -6.478 1.00 0.00 H new ATOM 0 HA3 GLY A 5 3.597 -0.317 -6.049 1.00 0.00 H new ATOM 55 N ASP A 6 2.024 -1.635 -3.957 1.00 0.00 N ATOM 56 CA ASP A 6 1.364 -2.809 -3.403 1.00 0.00 C ATOM 57 C ASP A 6 -0.030 -2.440 -2.906 1.00 0.00 C ATOM 58 O ASP A 6 -0.284 -1.289 -2.525 1.00 0.00 O ATOM 59 CB ASP A 6 2.210 -3.416 -2.277 1.00 0.00 C ATOM 60 CG ASP A 6 1.613 -4.693 -1.714 1.00 0.00 C ATOM 61 OD1 ASP A 6 1.044 -5.480 -2.499 1.00 0.00 O ATOM 62 OD2 ASP A 6 1.742 -4.922 -0.493 1.00 0.00 O ATOM 0 H ASP A 6 2.600 -1.122 -3.289 1.00 0.00 H new ATOM 0 HA ASP A 6 1.259 -3.560 -4.186 1.00 0.00 H new ATOM 0 HB2 ASP A 6 3.212 -3.624 -2.653 1.00 0.00 H new ATOM 0 HB3 ASP A 6 2.316 -2.686 -1.475 1.00 0.00 H new ATOM 67 N THR A 7 -0.937 -3.399 -2.953 1.00 0.00 N ATOM 68 CA THR A 7 -2.311 -3.170 -2.545 1.00 0.00 C ATOM 69 C THR A 7 -2.563 -3.571 -1.096 1.00 0.00 C ATOM 70 O THR A 7 -2.126 -4.625 -0.641 1.00 0.00 O ATOM 71 CB THR A 7 -3.291 -3.928 -3.449 1.00 0.00 C ATOM 72 OG1 THR A 7 -2.997 -5.331 -3.432 1.00 0.00 O ATOM 73 CG2 THR A 7 -3.225 -3.409 -4.877 1.00 0.00 C ATOM 0 H THR A 7 -0.745 -4.349 -3.272 1.00 0.00 H new ATOM 0 HA THR A 7 -2.478 -2.097 -2.639 1.00 0.00 H new ATOM 0 HB THR A 7 -4.298 -3.765 -3.066 1.00 0.00 H new ATOM 0 HG1 THR A 7 -3.630 -5.805 -4.011 1.00 0.00 H new ATOM 0 HG21 THR A 7 -3.929 -3.963 -5.498 1.00 0.00 H new ATOM 0 HG22 THR A 7 -3.483 -2.350 -4.892 1.00 0.00 H new ATOM 0 HG23 THR A 7 -2.216 -3.542 -5.266 1.00 0.00 H new ATOM 81 N CYS A 8 -3.297 -2.732 -0.386 1.00 0.00 N ATOM 82 CA CYS A 8 -3.633 -3.001 1.005 1.00 0.00 C ATOM 83 C CYS A 8 -5.115 -3.334 1.133 1.00 0.00 C ATOM 84 O CYS A 8 -5.571 -3.805 2.172 1.00 0.00 O ATOM 85 CB CYS A 8 -3.273 -1.801 1.893 1.00 0.00 C ATOM 86 SG CYS A 8 -3.627 -2.045 3.668 1.00 0.00 S ATOM 0 H CYS A 8 -3.673 -1.856 -0.749 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.051 -3.859 1.341 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.212 -1.581 1.773 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.822 -0.927 1.542 1.00 0.00 H new ATOM 91 N PHE A 9 -5.869 -3.080 0.066 1.00 0.00 N ATOM 92 CA PHE A 9 -7.304 -3.341 0.064 1.00 0.00 C ATOM 93 C PHE A 9 -7.602 -4.831 0.236 1.00 0.00 C ATOM 94 O PHE A 9 -8.659 -5.200 0.738 1.00 0.00 O ATOM 95 CB PHE A 9 -7.953 -2.785 -1.217 1.00 0.00 C ATOM 96 CG PHE A 9 -7.786 -3.629 -2.455 1.00 0.00 C ATOM 97 CD1 PHE A 9 -8.615 -4.717 -2.697 1.00 0.00 C ATOM 98 CD2 PHE A 9 -6.819 -3.313 -3.390 1.00 0.00 C ATOM 99 CE1 PHE A 9 -8.472 -5.474 -3.843 1.00 0.00 C ATOM 100 CE2 PHE A 9 -6.674 -4.066 -4.541 1.00 0.00 C ATOM 101 CZ PHE A 9 -7.500 -5.148 -4.767 1.00 0.00 C ATOM 0 H PHE A 9 -5.509 -2.694 -0.807 1.00 0.00 H new ATOM 0 HA PHE A 9 -7.741 -2.824 0.918 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -9.019 -2.650 -1.033 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -7.536 -1.797 -1.414 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -9.381 -4.974 -1.980 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -6.169 -2.468 -3.220 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -9.120 -6.320 -4.016 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -5.914 -3.807 -5.263 1.00 0.00 H new ATOM 0 HZ PHE A 9 -7.386 -5.738 -5.664 1.00 0.00 H new ATOM 111 N VAL A 10 -6.669 -5.679 -0.189 1.00 0.00 N ATOM 112 CA VAL A 10 -6.843 -7.122 -0.078 1.00 0.00 C ATOM 113 C VAL A 10 -6.802 -7.558 1.383 1.00 0.00 C ATOM 114 O VAL A 10 -7.734 -8.182 1.886 1.00 0.00 O ATOM 115 CB VAL A 10 -5.753 -7.884 -0.864 1.00 0.00 C ATOM 116 CG1 VAL A 10 -6.005 -9.384 -0.824 1.00 0.00 C ATOM 117 CG2 VAL A 10 -5.682 -7.391 -2.301 1.00 0.00 C ATOM 0 H VAL A 10 -5.787 -5.391 -0.612 1.00 0.00 H new ATOM 0 HA VAL A 10 -7.817 -7.363 -0.504 1.00 0.00 H new ATOM 0 HB VAL A 10 -4.793 -7.688 -0.387 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -5.225 -9.899 -1.384 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -5.996 -9.727 0.211 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -6.976 -9.602 -1.270 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -4.908 -7.941 -2.836 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -6.644 -7.551 -2.788 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -5.443 -6.328 -2.309 1.00 0.00 H new ATOM 127 N LEU A 11 -5.713 -7.215 2.054 1.00 0.00 N ATOM 128 CA LEU A 11 -5.538 -7.554 3.460 1.00 0.00 C ATOM 129 C LEU A 11 -4.612 -6.535 4.114 1.00 0.00 C ATOM 130 O LEU A 11 -4.941 -5.932 5.132 1.00 0.00 O ATOM 131 CB LEU A 11 -4.966 -8.977 3.591 1.00 0.00 C ATOM 132 CG LEU A 11 -5.171 -9.673 4.947 1.00 0.00 C ATOM 133 CD1 LEU A 11 -4.272 -9.080 6.023 1.00 0.00 C ATOM 134 CD2 LEU A 11 -6.631 -9.595 5.371 1.00 0.00 C ATOM 0 H LEU A 11 -4.933 -6.700 1.646 1.00 0.00 H new ATOM 0 HA LEU A 11 -6.503 -7.528 3.967 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -5.415 -9.599 2.816 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -3.896 -8.936 3.386 1.00 0.00 H new ATOM 0 HG LEU A 11 -4.895 -10.720 4.826 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -4.445 -9.597 6.967 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -3.229 -9.197 5.731 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -4.498 -8.020 6.143 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -6.758 -10.093 6.333 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -6.928 -8.550 5.461 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -7.254 -10.086 4.623 1.00 0.00 H new ATOM 146 N GLY A 12 -3.451 -6.360 3.506 1.00 0.00 N ATOM 147 CA GLY A 12 -2.466 -5.430 4.008 1.00 0.00 C ATOM 148 C GLY A 12 -1.217 -5.464 3.160 1.00 0.00 C ATOM 149 O GLY A 12 -0.855 -6.519 2.642 1.00 0.00 O ATOM 0 H GLY A 12 -3.171 -6.855 2.659 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -2.880 -4.422 4.013 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.218 -5.678 5.040 1.00 0.00 H new ATOM 153 N CYS A 13 -0.570 -4.319 3.001 1.00 0.00 N ATOM 154 CA CYS A 13 0.640 -4.239 2.192 1.00 0.00 C ATOM 155 C CYS A 13 1.798 -4.979 2.846 1.00 0.00 C ATOM 156 O CYS A 13 1.971 -4.940 4.066 1.00 0.00 O ATOM 157 CB CYS A 13 1.023 -2.784 1.928 1.00 0.00 C ATOM 158 SG CYS A 13 -0.059 -1.952 0.722 1.00 0.00 S ATOM 0 H CYS A 13 -0.860 -3.435 3.419 1.00 0.00 H new ATOM 0 HA CYS A 13 0.427 -4.722 1.238 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.996 -2.234 2.868 1.00 0.00 H new ATOM 0 HB3 CYS A 13 2.051 -2.747 1.567 1.00 0.00 H new ATOM 163 N ASN A 14 2.576 -5.660 2.017 1.00 0.00 N ATOM 164 CA ASN A 14 3.721 -6.430 2.479 1.00 0.00 C ATOM 165 C ASN A 14 4.827 -5.509 2.987 1.00 0.00 C ATOM 166 O ASN A 14 5.422 -5.754 4.040 1.00 0.00 O ATOM 167 CB ASN A 14 4.243 -7.318 1.343 1.00 0.00 C ATOM 168 CG ASN A 14 5.345 -8.270 1.781 1.00 0.00 C ATOM 169 OD1 ASN A 14 6.454 -7.859 2.111 1.00 0.00 O ATOM 170 ND2 ASN A 14 5.043 -9.561 1.780 1.00 0.00 N ATOM 0 H ASN A 14 2.432 -5.694 1.008 1.00 0.00 H new ATOM 0 HA ASN A 14 3.403 -7.062 3.308 1.00 0.00 H new ATOM 0 HB2 ASN A 14 3.415 -7.896 0.933 1.00 0.00 H new ATOM 0 HB3 ASN A 14 4.618 -6.685 0.539 1.00 0.00 H new ATOM 0 HD21 ASN A 14 5.743 -10.249 2.060 1.00 0.00 H new ATOM 0 HD22 ASN A 14 4.111 -9.867 1.500 1.00 0.00 H new ATOM 177 N ASP A 15 5.097 -4.450 2.232 1.00 0.00 N ATOM 178 CA ASP A 15 6.131 -3.487 2.596 1.00 0.00 C ATOM 179 C ASP A 15 5.749 -2.756 3.883 1.00 0.00 C ATOM 180 O ASP A 15 4.737 -2.056 3.939 1.00 0.00 O ATOM 181 CB ASP A 15 6.347 -2.494 1.452 1.00 0.00 C ATOM 182 CG ASP A 15 7.566 -1.615 1.651 1.00 0.00 C ATOM 183 OD1 ASP A 15 7.605 -0.847 2.632 1.00 0.00 O ATOM 184 OD2 ASP A 15 8.488 -1.666 0.811 1.00 0.00 O ATOM 0 H ASP A 15 4.612 -4.236 1.361 1.00 0.00 H new ATOM 0 HA ASP A 15 7.065 -4.021 2.773 1.00 0.00 H new ATOM 0 HB2 ASP A 15 6.451 -3.044 0.516 1.00 0.00 H new ATOM 0 HB3 ASP A 15 5.463 -1.863 1.354 1.00 0.00 H new ATOM 189 N SER A 16 6.558 -2.951 4.920 1.00 0.00 N ATOM 190 CA SER A 16 6.314 -2.352 6.229 1.00 0.00 C ATOM 191 C SER A 16 6.648 -0.858 6.273 1.00 0.00 C ATOM 192 O SER A 16 6.287 -0.166 7.223 1.00 0.00 O ATOM 193 CB SER A 16 7.125 -3.100 7.284 1.00 0.00 C ATOM 194 OG SER A 16 6.958 -4.502 7.146 1.00 0.00 O ATOM 0 H SER A 16 7.399 -3.527 4.878 1.00 0.00 H new ATOM 0 HA SER A 16 5.247 -2.440 6.435 1.00 0.00 H new ATOM 0 HB2 SER A 16 8.180 -2.844 7.188 1.00 0.00 H new ATOM 0 HB3 SER A 16 6.811 -2.788 8.280 1.00 0.00 H new ATOM 0 HG SER A 16 7.487 -4.963 7.830 1.00 0.00 H new ATOM 200 N SER A 17 7.329 -0.364 5.254 1.00 0.00 N ATOM 201 CA SER A 17 7.692 1.046 5.198 1.00 0.00 C ATOM 202 C SER A 17 6.587 1.846 4.517 1.00 0.00 C ATOM 203 O SER A 17 6.541 3.074 4.606 1.00 0.00 O ATOM 204 CB SER A 17 9.014 1.224 4.452 1.00 0.00 C ATOM 205 OG SER A 17 10.022 0.395 5.003 1.00 0.00 O ATOM 0 H SER A 17 7.642 -0.915 4.455 1.00 0.00 H new ATOM 0 HA SER A 17 7.816 1.417 6.216 1.00 0.00 H new ATOM 0 HB2 SER A 17 8.876 0.984 3.398 1.00 0.00 H new ATOM 0 HB3 SER A 17 9.327 2.267 4.503 1.00 0.00 H new ATOM 0 HG SER A 17 10.858 0.524 4.509 1.00 0.00 H new ATOM 211 N CYS A 18 5.703 1.138 3.836 1.00 0.00 N ATOM 212 CA CYS A 18 4.594 1.761 3.140 1.00 0.00 C ATOM 213 C CYS A 18 3.388 1.887 4.059 1.00 0.00 C ATOM 214 O CYS A 18 3.057 0.955 4.790 1.00 0.00 O ATOM 215 CB CYS A 18 4.230 0.943 1.903 1.00 0.00 C ATOM 216 SG CYS A 18 5.546 0.886 0.646 1.00 0.00 S ATOM 0 H CYS A 18 5.734 0.122 3.751 1.00 0.00 H new ATOM 0 HA CYS A 18 4.896 2.761 2.829 1.00 0.00 H new ATOM 0 HB2 CYS A 18 3.989 -0.075 2.210 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.329 1.362 1.454 1.00 0.00 H new ATOM 221 N SER A 19 2.717 3.029 4.014 1.00 0.00 N ATOM 222 CA SER A 19 1.545 3.230 4.839 1.00 0.00 C ATOM 223 C SER A 19 0.345 2.660 4.115 1.00 0.00 C ATOM 224 O SER A 19 0.122 2.967 2.944 1.00 0.00 O ATOM 225 CB SER A 19 1.327 4.704 5.126 1.00 0.00 C ATOM 226 OG SER A 19 2.540 5.428 5.001 1.00 0.00 O ATOM 0 H SER A 19 2.964 3.820 3.420 1.00 0.00 H new ATOM 0 HA SER A 19 1.686 2.724 5.794 1.00 0.00 H new ATOM 0 HB2 SER A 19 0.585 5.107 4.436 1.00 0.00 H new ATOM 0 HB3 SER A 19 0.927 4.828 6.132 1.00 0.00 H new ATOM 0 HG SER A 19 2.376 6.376 5.189 1.00 0.00 H new ATOM 232 N CYS A 20 -0.402 1.825 4.804 1.00 0.00 N ATOM 233 CA CYS A 20 -1.568 1.183 4.219 1.00 0.00 C ATOM 234 C CYS A 20 -2.623 2.191 3.801 1.00 0.00 C ATOM 235 O CYS A 20 -3.005 3.076 4.565 1.00 0.00 O ATOM 236 CB CYS A 20 -2.162 0.148 5.167 1.00 0.00 C ATOM 237 SG CYS A 20 -1.895 -1.570 4.618 1.00 0.00 S ATOM 0 H CYS A 20 -0.224 1.571 5.776 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.228 0.670 3.319 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.724 0.278 6.157 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.232 0.328 5.266 1.00 0.00 H new ATOM 242 N ASN A 21 -3.074 2.033 2.571 1.00 0.00 N ATOM 243 CA ASN A 21 -4.070 2.879 1.977 1.00 0.00 C ATOM 244 C ASN A 21 -4.836 2.055 0.961 1.00 0.00 C ATOM 245 O ASN A 21 -4.305 1.085 0.416 1.00 0.00 O ATOM 246 CB ASN A 21 -3.405 4.075 1.300 1.00 0.00 C ATOM 247 CG ASN A 21 -4.410 5.030 0.686 1.00 0.00 C ATOM 248 OD1 ASN A 21 -5.239 5.611 1.381 1.00 0.00 O ATOM 249 ND2 ASN A 21 -4.350 5.183 -0.628 1.00 0.00 N ATOM 0 H ASN A 21 -2.745 1.294 1.950 1.00 0.00 H new ATOM 0 HA ASN A 21 -4.750 3.260 2.739 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -2.799 4.611 2.031 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -2.727 3.718 0.524 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -5.009 5.803 -1.100 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -3.645 4.681 -1.168 1.00 0.00 H new ATOM 256 N TYR A 22 -6.072 2.419 0.722 1.00 0.00 N ATOM 257 CA TYR A 22 -6.903 1.702 -0.228 1.00 0.00 C ATOM 258 C TYR A 22 -7.038 2.501 -1.517 1.00 0.00 C ATOM 259 O TYR A 22 -7.276 3.706 -1.484 1.00 0.00 O ATOM 260 CB TYR A 22 -8.287 1.412 0.369 1.00 0.00 C ATOM 261 CG TYR A 22 -8.302 0.313 1.417 1.00 0.00 C ATOM 262 CD1 TYR A 22 -7.301 0.214 2.378 1.00 0.00 C ATOM 263 CD2 TYR A 22 -9.325 -0.628 1.443 1.00 0.00 C ATOM 264 CE1 TYR A 22 -7.319 -0.786 3.330 1.00 0.00 C ATOM 265 CE2 TYR A 22 -9.349 -1.631 2.393 1.00 0.00 C ATOM 266 CZ TYR A 22 -8.344 -1.707 3.333 1.00 0.00 C ATOM 267 OH TYR A 22 -8.364 -2.703 4.279 1.00 0.00 O ATOM 0 H TYR A 22 -6.531 3.211 1.172 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.423 0.750 -0.454 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -8.676 2.328 0.815 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -8.967 1.137 -0.438 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -6.495 0.933 2.379 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -10.115 -0.574 0.708 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -6.533 -0.846 4.069 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -10.152 -2.353 2.399 1.00 0.00 H new ATOM 0 HH TYR A 22 -9.154 -3.267 4.143 1.00 0.00 H new ATOM 277 N PRO A 23 -6.879 1.841 -2.675 1.00 0.00 N ATOM 278 CA PRO A 23 -6.594 0.407 -2.751 1.00 0.00 C ATOM 279 C PRO A 23 -5.114 0.073 -2.534 1.00 0.00 C ATOM 280 O PRO A 23 -4.780 -0.976 -1.974 1.00 0.00 O ATOM 281 CB PRO A 23 -7.023 0.053 -4.173 1.00 0.00 C ATOM 282 CG PRO A 23 -6.801 1.298 -4.964 1.00 0.00 C ATOM 283 CD PRO A 23 -6.980 2.456 -4.013 1.00 0.00 C ATOM 0 HA PRO A 23 -7.112 -0.152 -1.972 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -6.435 -0.776 -4.568 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -8.068 -0.254 -4.205 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -5.802 1.306 -5.400 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -7.509 1.363 -5.790 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -6.213 3.216 -4.161 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -7.944 2.944 -4.156 1.00 0.00 H new ATOM 291 N ILE A 24 -4.238 0.964 -2.982 1.00 0.00 N ATOM 292 CA ILE A 24 -2.794 0.772 -2.850 1.00 0.00 C ATOM 293 C ILE A 24 -2.224 1.662 -1.751 1.00 0.00 C ATOM 294 O ILE A 24 -2.773 2.725 -1.456 1.00 0.00 O ATOM 295 CB ILE A 24 -2.030 1.046 -4.175 1.00 0.00 C ATOM 296 CG1 ILE A 24 -2.024 2.545 -4.539 1.00 0.00 C ATOM 297 CG2 ILE A 24 -2.622 0.223 -5.311 1.00 0.00 C ATOM 298 CD1 ILE A 24 -3.359 3.093 -5.004 1.00 0.00 C ATOM 0 H ILE A 24 -4.503 1.834 -3.444 1.00 0.00 H new ATOM 0 HA ILE A 24 -2.651 -0.276 -2.589 1.00 0.00 H new ATOM 0 HB ILE A 24 -0.994 0.745 -4.022 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -1.697 3.114 -3.669 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -1.286 2.711 -5.324 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -2.075 0.427 -6.232 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -2.545 -0.837 -5.071 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -3.670 0.489 -5.445 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -3.256 4.153 -5.237 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -3.682 2.555 -5.895 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -4.100 2.965 -4.215 1.00 0.00 H new ATOM 310 N CYS A 25 -1.128 1.225 -1.147 1.00 0.00 N ATOM 311 CA CYS A 25 -0.493 1.982 -0.078 1.00 0.00 C ATOM 312 C CYS A 25 0.490 3.009 -0.631 1.00 0.00 C ATOM 313 O CYS A 25 0.752 3.044 -1.836 1.00 0.00 O ATOM 314 CB CYS A 25 0.208 1.028 0.885 1.00 0.00 C ATOM 315 SG CYS A 25 1.036 -0.371 0.082 1.00 0.00 S ATOM 0 H CYS A 25 -0.660 0.349 -1.379 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.266 2.529 0.462 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.944 1.588 1.461 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.525 0.643 1.594 1.00 0.00 H new ATOM 320 N VAL A 26 1.024 3.856 0.245 1.00 0.00 N ATOM 321 CA VAL A 26 1.962 4.890 -0.172 1.00 0.00 C ATOM 322 C VAL A 26 3.347 4.641 0.402 1.00 0.00 C ATOM 323 O VAL A 26 3.490 4.030 1.460 1.00 0.00 O ATOM 324 CB VAL A 26 1.478 6.300 0.235 1.00 0.00 C ATOM 325 CG1 VAL A 26 0.204 6.666 -0.512 1.00 0.00 C ATOM 326 CG2 VAL A 26 1.260 6.388 1.739 1.00 0.00 C ATOM 0 H VAL A 26 0.823 3.846 1.245 1.00 0.00 H new ATOM 0 HA VAL A 26 2.016 4.844 -1.260 1.00 0.00 H new ATOM 0 HB VAL A 26 2.255 7.015 -0.037 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -0.121 7.662 -0.211 1.00 0.00 H new ATOM 0 HG12 VAL A 26 0.395 6.655 -1.585 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -0.577 5.943 -0.275 1.00 0.00 H new ATOM 0 HG21 VAL A 26 0.920 7.390 1.999 1.00 0.00 H new ATOM 0 HG22 VAL A 26 0.508 5.659 2.041 1.00 0.00 H new ATOM 0 HG23 VAL A 26 2.197 6.177 2.255 1.00 0.00 H new ATOM 336 N LYS A 27 4.362 5.124 -0.297 1.00 0.00 N ATOM 337 CA LYS A 27 5.737 4.971 0.134 1.00 0.00 C ATOM 338 C LYS A 27 6.409 6.326 0.049 1.00 0.00 C ATOM 339 O LYS A 27 6.095 7.085 -0.859 1.00 0.00 O ATOM 340 CB LYS A 27 6.459 3.956 -0.757 1.00 0.00 C ATOM 341 CG LYS A 27 7.759 3.429 -0.170 1.00 0.00 C ATOM 342 CD LYS A 27 8.375 2.364 -1.064 1.00 0.00 C ATOM 343 CE LYS A 27 9.503 1.625 -0.363 1.00 0.00 C ATOM 344 NZ LYS A 27 9.020 0.876 0.829 1.00 0.00 N ATOM 0 H LYS A 27 4.254 5.631 -1.175 1.00 0.00 H new ATOM 0 HA LYS A 27 5.774 4.601 1.159 1.00 0.00 H new ATOM 0 HB2 LYS A 27 5.791 3.116 -0.947 1.00 0.00 H new ATOM 0 HB3 LYS A 27 6.670 4.420 -1.721 1.00 0.00 H new ATOM 0 HG2 LYS A 27 8.463 4.251 -0.042 1.00 0.00 H new ATOM 0 HG3 LYS A 27 7.572 3.013 0.820 1.00 0.00 H new ATOM 0 HD2 LYS A 27 7.606 1.653 -1.365 1.00 0.00 H new ATOM 0 HD3 LYS A 27 8.754 2.828 -1.974 1.00 0.00 H new ATOM 0 HE2 LYS A 27 9.972 0.932 -1.061 1.00 0.00 H new ATOM 0 HE3 LYS A 27 10.269 2.338 -0.058 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 9.567 1.165 1.665 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 8.013 1.084 0.985 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 9.142 -0.145 0.671 1.00 0.00 H new ATOM 358 N ASP A 28 7.288 6.624 1.008 1.00 0.00 N ATOM 359 CA ASP A 28 7.996 7.905 1.081 1.00 0.00 C ATOM 360 C ASP A 28 8.417 8.398 -0.294 1.00 0.00 C ATOM 361 O ASP A 28 9.448 8.001 -0.842 1.00 0.00 O ATOM 362 CB ASP A 28 9.215 7.793 1.996 1.00 0.00 C ATOM 363 CG ASP A 28 9.888 9.135 2.221 1.00 0.00 C ATOM 364 OD1 ASP A 28 9.196 10.076 2.667 1.00 0.00 O ATOM 365 OD2 ASP A 28 11.104 9.242 1.965 1.00 0.00 O ATOM 0 H ASP A 28 7.531 5.980 1.761 1.00 0.00 H new ATOM 0 HA ASP A 28 7.303 8.635 1.498 1.00 0.00 H new ATOM 0 HB2 ASP A 28 8.910 7.376 2.956 1.00 0.00 H new ATOM 0 HB3 ASP A 28 9.932 7.097 1.560 1.00 0.00 H new