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= -0.245 (180deg=-0.245) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 17:sc= 1.03 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -0.0002 X(o=-0.0002,f=-0.0002) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -178:sc= 1.14 (180deg=1.05) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 4.393 8.894 -0.439 1.00 0.00 N ATOM 2 CA GLY A 1 3.347 9.373 -1.324 1.00 0.00 C ATOM 3 C GLY A 1 3.204 8.555 -2.600 1.00 0.00 C ATOM 4 O GLY A 1 2.146 8.566 -3.225 1.00 0.00 O ATOM 0 H2 GLY A 1 4.434 9.496 0.408 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.398 9.364 -0.789 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.554 10.410 -1.589 1.00 0.00 H new ATOM 8 N SER A 2 4.257 7.852 -2.995 1.00 0.00 N ATOM 9 CA SER A 2 4.220 7.047 -4.212 1.00 0.00 C ATOM 10 C SER A 2 3.839 5.604 -3.903 1.00 0.00 C ATOM 11 O SER A 2 4.143 5.096 -2.834 1.00 0.00 O ATOM 12 CB SER A 2 5.577 7.090 -4.909 1.00 0.00 C ATOM 13 OG SER A 2 6.043 8.424 -5.032 1.00 0.00 O ATOM 0 H SER A 2 5.145 7.822 -2.494 1.00 0.00 H new ATOM 0 HA SER A 2 3.462 7.466 -4.874 1.00 0.00 H new ATOM 0 HB2 SER A 2 6.299 6.499 -4.345 1.00 0.00 H new ATOM 0 HB3 SER A 2 5.497 6.636 -5.897 1.00 0.00 H new ATOM 0 HG SER A 2 6.915 8.426 -5.480 1.00 0.00 H new ATOM 19 N LEU A 3 3.181 4.944 -4.846 1.00 0.00 N ATOM 20 CA LEU A 3 2.774 3.550 -4.666 1.00 0.00 C ATOM 21 C LEU A 3 4.001 2.676 -4.421 1.00 0.00 C ATOM 22 O LEU A 3 4.967 2.741 -5.178 1.00 0.00 O ATOM 23 CB LEU A 3 2.032 3.048 -5.908 1.00 0.00 C ATOM 24 CG LEU A 3 0.781 3.841 -6.293 1.00 0.00 C ATOM 25 CD1 LEU A 3 0.238 3.358 -7.629 1.00 0.00 C ATOM 26 CD2 LEU A 3 -0.282 3.718 -5.214 1.00 0.00 C ATOM 0 H LEU A 3 2.916 5.348 -5.744 1.00 0.00 H new ATOM 0 HA LEU A 3 2.109 3.492 -3.805 1.00 0.00 H new ATOM 0 HB2 LEU A 3 2.722 3.059 -6.752 1.00 0.00 H new ATOM 0 HB3 LEU A 3 1.746 2.009 -5.744 1.00 0.00 H new ATOM 0 HG LEU A 3 1.055 4.892 -6.388 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -0.652 3.932 -7.889 1.00 0.00 H new ATOM 0 HD12 LEU A 3 0.996 3.494 -8.400 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -0.020 2.301 -7.556 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -1.164 4.288 -5.505 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -0.553 2.670 -5.088 1.00 0.00 H new ATOM 0 HD23 LEU A 3 0.108 4.107 -4.273 1.00 0.00 H new ATOM 38 N CYS A 4 3.976 1.869 -3.365 1.00 0.00 N ATOM 39 CA CYS A 4 5.121 1.011 -3.074 1.00 0.00 C ATOM 40 C CYS A 4 5.046 -0.283 -3.872 1.00 0.00 C ATOM 41 O CYS A 4 6.067 -0.803 -4.319 1.00 0.00 O ATOM 42 CB CYS A 4 5.253 0.721 -1.573 1.00 0.00 C ATOM 43 SG CYS A 4 3.840 -0.143 -0.818 1.00 0.00 S ATOM 0 H CYS A 4 3.197 1.790 -2.711 1.00 0.00 H new ATOM 0 HA CYS A 4 6.017 1.552 -3.379 1.00 0.00 H new ATOM 0 HB2 CYS A 4 6.150 0.123 -1.413 1.00 0.00 H new ATOM 0 HB3 CYS A 4 5.402 1.665 -1.049 1.00 0.00 H new ATOM 48 N GLY A 5 3.836 -0.795 -4.049 1.00 0.00 N ATOM 49 CA GLY A 5 3.657 -2.023 -4.794 1.00 0.00 C ATOM 50 C GLY A 5 2.509 -2.841 -4.256 1.00 0.00 C ATOM 51 O GLY A 5 1.858 -3.582 -4.992 1.00 0.00 O ATOM 0 H GLY A 5 2.976 -0.381 -3.690 1.00 0.00 H new ATOM 0 HA2 GLY A 5 3.477 -1.789 -5.843 1.00 0.00 H new ATOM 0 HA3 GLY A 5 4.574 -2.611 -4.752 1.00 0.00 H new ATOM 55 N ASP A 6 2.275 -2.715 -2.960 1.00 0.00 N ATOM 56 CA ASP A 6 1.218 -3.457 -2.295 1.00 0.00 C ATOM 57 C ASP A 6 -0.108 -2.717 -2.383 1.00 0.00 C ATOM 58 O ASP A 6 -0.156 -1.525 -2.701 1.00 0.00 O ATOM 59 CB ASP A 6 1.561 -3.683 -0.820 1.00 0.00 C ATOM 60 CG ASP A 6 2.935 -4.277 -0.605 1.00 0.00 C ATOM 61 OD1 ASP A 6 3.936 -3.557 -0.793 1.00 0.00 O ATOM 62 OD2 ASP A 6 3.012 -5.463 -0.232 1.00 0.00 O ATOM 0 H ASP A 6 2.808 -2.101 -2.344 1.00 0.00 H new ATOM 0 HA ASP A 6 1.128 -4.418 -2.801 1.00 0.00 H new ATOM 0 HB2 ASP A 6 1.498 -2.732 -0.291 1.00 0.00 H new ATOM 0 HB3 ASP A 6 0.815 -4.344 -0.379 1.00 0.00 H new ATOM 67 N THR A 7 -1.182 -3.429 -2.086 1.00 0.00 N ATOM 68 CA THR A 7 -2.517 -2.861 -2.112 1.00 0.00 C ATOM 69 C THR A 7 -3.318 -3.362 -0.917 1.00 0.00 C ATOM 70 O THR A 7 -3.169 -4.509 -0.496 1.00 0.00 O ATOM 71 CB THR A 7 -3.248 -3.206 -3.420 1.00 0.00 C ATOM 72 OG1 THR A 7 -3.019 -4.577 -3.757 1.00 0.00 O ATOM 73 CG2 THR A 7 -2.780 -2.313 -4.561 1.00 0.00 C ATOM 0 H THR A 7 -1.152 -4.414 -1.821 1.00 0.00 H new ATOM 0 HA THR A 7 -2.424 -1.776 -2.057 1.00 0.00 H new ATOM 0 HB THR A 7 -4.314 -3.039 -3.268 1.00 0.00 H new ATOM 0 HG1 THR A 7 -3.488 -4.792 -4.590 1.00 0.00 H new ATOM 0 HG21 THR A 7 -3.313 -2.579 -5.474 1.00 0.00 H new ATOM 0 HG22 THR A 7 -2.982 -1.271 -4.314 1.00 0.00 H new ATOM 0 HG23 THR A 7 -1.709 -2.449 -4.714 1.00 0.00 H new ATOM 81 N CYS A 8 -4.150 -2.499 -0.359 1.00 0.00 N ATOM 82 CA CYS A 8 -4.939 -2.858 0.813 1.00 0.00 C ATOM 83 C CYS A 8 -6.249 -3.534 0.431 1.00 0.00 C ATOM 84 O CYS A 8 -6.903 -4.135 1.276 1.00 0.00 O ATOM 85 CB CYS A 8 -5.223 -1.620 1.668 1.00 0.00 C ATOM 86 SG CYS A 8 -3.730 -0.752 2.255 1.00 0.00 S ATOM 0 H CYS A 8 -4.298 -1.547 -0.695 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.351 -3.570 1.392 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -5.829 -0.924 1.088 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -5.818 -1.918 2.531 1.00 0.00 H new ATOM 91 N PHE A 9 -6.635 -3.444 -0.836 1.00 0.00 N ATOM 92 CA PHE A 9 -7.869 -4.068 -1.275 1.00 0.00 C ATOM 93 C PHE A 9 -7.685 -5.578 -1.436 1.00 0.00 C ATOM 94 O PHE A 9 -8.657 -6.328 -1.465 1.00 0.00 O ATOM 95 CB PHE A 9 -8.407 -3.407 -2.557 1.00 0.00 C ATOM 96 CG PHE A 9 -7.584 -3.592 -3.805 1.00 0.00 C ATOM 97 CD1 PHE A 9 -7.586 -4.797 -4.490 1.00 0.00 C ATOM 98 CD2 PHE A 9 -6.840 -2.542 -4.313 1.00 0.00 C ATOM 99 CE1 PHE A 9 -6.853 -4.951 -5.652 1.00 0.00 C ATOM 100 CE2 PHE A 9 -6.110 -2.688 -5.477 1.00 0.00 C ATOM 101 CZ PHE A 9 -6.115 -3.895 -6.146 1.00 0.00 C ATOM 0 H PHE A 9 -6.118 -2.952 -1.565 1.00 0.00 H new ATOM 0 HA PHE A 9 -8.623 -3.913 -0.504 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -9.407 -3.796 -2.747 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -8.510 -2.338 -2.372 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -8.167 -5.625 -4.112 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -6.830 -1.596 -3.793 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -6.858 -5.897 -6.173 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -5.536 -1.858 -5.863 1.00 0.00 H new ATOM 0 HZ PHE A 9 -5.543 -4.013 -7.054 1.00 0.00 H new ATOM 111 N VAL A 10 -6.430 -6.017 -1.522 1.00 0.00 N ATOM 112 CA VAL A 10 -6.128 -7.438 -1.655 1.00 0.00 C ATOM 113 C VAL A 10 -5.987 -8.084 -0.278 1.00 0.00 C ATOM 114 O VAL A 10 -6.711 -9.018 0.059 1.00 0.00 O ATOM 115 CB VAL A 10 -4.829 -7.682 -2.460 1.00 0.00 C ATOM 116 CG1 VAL A 10 -4.487 -9.165 -2.503 1.00 0.00 C ATOM 117 CG2 VAL A 10 -4.958 -7.131 -3.868 1.00 0.00 C ATOM 0 H VAL A 10 -5.610 -5.410 -1.502 1.00 0.00 H new ATOM 0 HA VAL A 10 -6.959 -7.889 -2.197 1.00 0.00 H new ATOM 0 HB VAL A 10 -4.018 -7.157 -1.955 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -3.570 -9.311 -3.074 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -4.344 -9.535 -1.488 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -5.301 -9.713 -2.978 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -4.034 -7.313 -4.416 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -5.785 -7.625 -4.378 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -5.148 -6.059 -3.823 1.00 0.00 H new ATOM 127 N LEU A 11 -5.049 -7.575 0.509 1.00 0.00 N ATOM 128 CA LEU A 11 -4.808 -8.095 1.849 1.00 0.00 C ATOM 129 C LEU A 11 -4.231 -6.997 2.737 1.00 0.00 C ATOM 130 O LEU A 11 -4.757 -6.702 3.807 1.00 0.00 O ATOM 131 CB LEU A 11 -3.850 -9.299 1.779 1.00 0.00 C ATOM 132 CG LEU A 11 -3.854 -10.252 2.989 1.00 0.00 C ATOM 133 CD1 LEU A 11 -3.160 -9.631 4.193 1.00 0.00 C ATOM 134 CD2 LEU A 11 -5.278 -10.657 3.345 1.00 0.00 C ATOM 0 H LEU A 11 -4.441 -6.801 0.242 1.00 0.00 H new ATOM 0 HA LEU A 11 -5.751 -8.428 2.282 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -4.094 -9.878 0.888 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -2.836 -8.921 1.646 1.00 0.00 H new ATOM 0 HG LEU A 11 -3.295 -11.145 2.708 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -3.182 -10.332 5.027 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -2.125 -9.403 3.939 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -3.675 -8.713 4.476 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -5.261 -11.330 4.202 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -5.858 -9.768 3.593 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -5.736 -11.163 2.495 1.00 0.00 H new ATOM 146 N GLY A 12 -3.143 -6.400 2.277 1.00 0.00 N ATOM 147 CA GLY A 12 -2.496 -5.343 3.023 1.00 0.00 C ATOM 148 C GLY A 12 -1.176 -4.955 2.399 1.00 0.00 C ATOM 149 O GLY A 12 -1.006 -5.073 1.187 1.00 0.00 O ATOM 0 H GLY A 12 -2.693 -6.632 1.391 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.150 -4.472 3.065 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.333 -5.668 4.050 1.00 0.00 H new ATOM 153 N CYS A 13 -0.238 -4.503 3.214 1.00 0.00 N ATOM 154 CA CYS A 13 1.066 -4.104 2.709 1.00 0.00 C ATOM 155 C CYS A 13 2.167 -4.989 3.280 1.00 0.00 C ATOM 156 O CYS A 13 2.322 -5.086 4.498 1.00 0.00 O ATOM 157 CB CYS A 13 1.353 -2.644 3.076 1.00 0.00 C ATOM 158 SG CYS A 13 -0.076 -1.521 2.899 1.00 0.00 S ATOM 0 H CYS A 13 -0.353 -4.403 4.223 1.00 0.00 H new ATOM 0 HA CYS A 13 1.051 -4.214 1.625 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.704 -2.605 4.107 1.00 0.00 H new ATOM 0 HB3 CYS A 13 2.166 -2.278 2.448 1.00 0.00 H new ATOM 163 N ASN A 14 2.940 -5.612 2.400 1.00 0.00 N ATOM 164 CA ASN A 14 4.046 -6.458 2.811 1.00 0.00 C ATOM 165 C ASN A 14 5.207 -5.576 3.246 1.00 0.00 C ATOM 166 O ASN A 14 5.896 -5.861 4.228 1.00 0.00 O ATOM 167 CB ASN A 14 4.477 -7.381 1.667 1.00 0.00 C ATOM 168 CG ASN A 14 5.737 -8.164 1.986 1.00 0.00 C ATOM 169 OD1 ASN A 14 5.764 -8.983 2.903 1.00 0.00 O ATOM 170 ND2 ASN A 14 6.794 -7.917 1.226 1.00 0.00 N ATOM 0 H ASN A 14 2.817 -5.544 1.390 1.00 0.00 H new ATOM 0 HA ASN A 14 3.729 -7.085 3.644 1.00 0.00 H new ATOM 0 HB2 ASN A 14 3.669 -8.077 1.444 1.00 0.00 H new ATOM 0 HB3 ASN A 14 4.642 -6.786 0.769 1.00 0.00 H new ATOM 0 HD21 ASN A 14 7.669 -8.414 1.392 1.00 0.00 H new ATOM 0 HD22 ASN A 14 6.732 -7.230 0.474 1.00 0.00 H new ATOM 177 N ASP A 15 5.397 -4.485 2.507 1.00 0.00 N ATOM 178 CA ASP A 15 6.451 -3.523 2.804 1.00 0.00 C ATOM 179 C ASP A 15 6.200 -2.912 4.182 1.00 0.00 C ATOM 180 O ASP A 15 5.166 -2.286 4.415 1.00 0.00 O ATOM 181 CB ASP A 15 6.480 -2.433 1.725 1.00 0.00 C ATOM 182 CG ASP A 15 7.659 -1.485 1.854 1.00 0.00 C ATOM 183 OD1 ASP A 15 7.833 -0.877 2.925 1.00 0.00 O ATOM 184 OD2 ASP A 15 8.398 -1.314 0.863 1.00 0.00 O ATOM 0 H ASP A 15 4.830 -4.246 1.694 1.00 0.00 H new ATOM 0 HA ASP A 15 7.419 -4.025 2.810 1.00 0.00 H new ATOM 0 HB2 ASP A 15 6.509 -2.905 0.743 1.00 0.00 H new ATOM 0 HB3 ASP A 15 5.555 -1.859 1.775 1.00 0.00 H new ATOM 189 N SER A 16 7.137 -3.133 5.094 1.00 0.00 N ATOM 190 CA SER A 16 7.024 -2.652 6.467 1.00 0.00 C ATOM 191 C SER A 16 6.998 -1.128 6.568 1.00 0.00 C ATOM 192 O SER A 16 6.426 -0.570 7.502 1.00 0.00 O ATOM 193 CB SER A 16 8.178 -3.212 7.295 1.00 0.00 C ATOM 194 OG SER A 16 8.310 -4.609 7.092 1.00 0.00 O ATOM 0 H SER A 16 7.996 -3.650 4.905 1.00 0.00 H new ATOM 0 HA SER A 16 6.069 -3.005 6.856 1.00 0.00 H new ATOM 0 HB2 SER A 16 9.106 -2.710 7.020 1.00 0.00 H new ATOM 0 HB3 SER A 16 8.006 -3.008 8.352 1.00 0.00 H new ATOM 0 HG SER A 16 9.056 -4.949 7.630 1.00 0.00 H new ATOM 200 N SER A 17 7.621 -0.462 5.618 1.00 0.00 N ATOM 201 CA SER A 17 7.669 0.994 5.622 1.00 0.00 C ATOM 202 C SER A 17 6.568 1.598 4.752 1.00 0.00 C ATOM 203 O SER A 17 6.475 2.818 4.612 1.00 0.00 O ATOM 204 CB SER A 17 9.048 1.477 5.165 1.00 0.00 C ATOM 205 OG SER A 17 9.499 0.765 4.021 1.00 0.00 O ATOM 0 H SER A 17 8.102 -0.900 4.832 1.00 0.00 H new ATOM 0 HA SER A 17 7.496 1.333 6.644 1.00 0.00 H new ATOM 0 HB2 SER A 17 9.004 2.542 4.937 1.00 0.00 H new ATOM 0 HB3 SER A 17 9.765 1.354 5.977 1.00 0.00 H new ATOM 0 HG SER A 17 8.740 0.314 3.596 1.00 0.00 H new ATOM 211 N CYS A 18 5.736 0.751 4.165 1.00 0.00 N ATOM 212 CA CYS A 18 4.661 1.229 3.315 1.00 0.00 C ATOM 213 C CYS A 18 3.399 1.481 4.131 1.00 0.00 C ATOM 214 O CYS A 18 3.072 0.721 5.042 1.00 0.00 O ATOM 215 CB CYS A 18 4.374 0.243 2.184 1.00 0.00 C ATOM 216 SG CYS A 18 3.414 0.977 0.823 1.00 0.00 S ATOM 0 H CYS A 18 5.785 -0.263 4.262 1.00 0.00 H new ATOM 0 HA CYS A 18 4.982 2.172 2.872 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.318 -0.136 1.792 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.830 -0.612 2.585 1.00 0.00 H new ATOM 221 N SER A 19 2.694 2.552 3.803 1.00 0.00 N ATOM 222 CA SER A 19 1.473 2.899 4.505 1.00 0.00 C ATOM 223 C SER A 19 0.262 2.350 3.767 1.00 0.00 C ATOM 224 O SER A 19 0.208 2.375 2.536 1.00 0.00 O ATOM 225 CB SER A 19 1.349 4.411 4.641 1.00 0.00 C ATOM 226 OG SER A 19 2.618 5.004 4.869 1.00 0.00 O ATOM 0 H SER A 19 2.948 3.196 3.054 1.00 0.00 H new ATOM 0 HA SER A 19 1.514 2.455 5.500 1.00 0.00 H new ATOM 0 HB2 SER A 19 0.906 4.827 3.736 1.00 0.00 H new ATOM 0 HB3 SER A 19 0.677 4.652 5.465 1.00 0.00 H new ATOM 0 HG SER A 19 2.515 5.975 4.952 1.00 0.00 H new ATOM 232 N CYS A 20 -0.701 1.864 4.523 1.00 0.00 N ATOM 233 CA CYS A 20 -1.919 1.310 3.950 1.00 0.00 C ATOM 234 C CYS A 20 -2.925 2.417 3.654 1.00 0.00 C ATOM 235 O CYS A 20 -3.891 2.614 4.391 1.00 0.00 O ATOM 236 CB CYS A 20 -2.533 0.261 4.883 1.00 0.00 C ATOM 237 SG CYS A 20 -4.059 -0.519 4.249 1.00 0.00 S ATOM 0 H CYS A 20 -0.667 1.840 5.542 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.659 0.820 3.012 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.793 -0.517 5.070 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.752 0.730 5.842 1.00 0.00 H new ATOM 242 N ASN A 21 -2.700 3.126 2.560 1.00 0.00 N ATOM 243 CA ASN A 21 -3.595 4.194 2.148 1.00 0.00 C ATOM 244 C ASN A 21 -4.687 3.584 1.285 1.00 0.00 C ATOM 245 O ASN A 21 -4.702 3.754 0.065 1.00 0.00 O ATOM 246 CB ASN A 21 -2.835 5.278 1.377 1.00 0.00 C ATOM 247 CG ASN A 21 -3.696 6.491 1.077 1.00 0.00 C ATOM 248 OD1 ASN A 21 -4.169 7.171 1.986 1.00 0.00 O ATOM 249 ND2 ASN A 21 -3.905 6.771 -0.200 1.00 0.00 N ATOM 0 H ASN A 21 -1.903 2.980 1.940 1.00 0.00 H new ATOM 0 HA ASN A 21 -4.033 4.671 3.025 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -1.965 5.588 1.956 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -2.463 4.860 0.441 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -4.476 7.576 -0.459 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -3.495 6.182 -0.925 1.00 0.00 H new ATOM 256 N TYR A 22 -5.555 2.820 1.948 1.00 0.00 N ATOM 257 CA TYR A 22 -6.647 2.096 1.317 1.00 0.00 C ATOM 258 C TYR A 22 -7.231 2.806 0.094 1.00 0.00 C ATOM 259 O TYR A 22 -7.516 4.002 0.118 1.00 0.00 O ATOM 260 CB TYR A 22 -7.735 1.806 2.359 1.00 0.00 C ATOM 261 CG TYR A 22 -8.091 2.984 3.249 1.00 0.00 C ATOM 262 CD1 TYR A 22 -8.811 4.070 2.761 1.00 0.00 C ATOM 263 CD2 TYR A 22 -7.698 3.008 4.582 1.00 0.00 C ATOM 264 CE1 TYR A 22 -9.128 5.140 3.575 1.00 0.00 C ATOM 265 CE2 TYR A 22 -8.013 4.075 5.402 1.00 0.00 C ATOM 266 CZ TYR A 22 -8.728 5.139 4.893 1.00 0.00 C ATOM 267 OH TYR A 22 -9.043 6.204 5.706 1.00 0.00 O ATOM 0 H TYR A 22 -5.514 2.688 2.959 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.236 1.161 0.937 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -8.635 1.474 1.842 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -7.405 0.979 2.988 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -9.127 4.076 1.728 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -7.136 2.178 4.984 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -9.688 5.975 3.179 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -7.701 4.076 6.436 1.00 0.00 H new ATOM 0 HH TYR A 22 -8.688 6.045 6.606 1.00 0.00 H new ATOM 277 N PRO A 23 -7.390 2.060 -1.009 1.00 0.00 N ATOM 278 CA PRO A 23 -7.062 0.640 -1.071 1.00 0.00 C ATOM 279 C PRO A 23 -5.667 0.334 -1.645 1.00 0.00 C ATOM 280 O PRO A 23 -5.434 -0.769 -2.140 1.00 0.00 O ATOM 281 CB PRO A 23 -8.141 0.132 -2.019 1.00 0.00 C ATOM 282 CG PRO A 23 -8.364 1.257 -2.985 1.00 0.00 C ATOM 283 CD PRO A 23 -7.934 2.532 -2.289 1.00 0.00 C ATOM 0 HA PRO A 23 -7.034 0.182 -0.082 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -7.820 -0.774 -2.534 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -9.056 -0.114 -1.481 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -7.787 1.102 -3.897 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -9.413 1.312 -3.277 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -7.185 3.072 -2.868 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -8.774 3.211 -2.142 1.00 0.00 H new ATOM 291 N ILE A 24 -4.738 1.286 -1.579 1.00 0.00 N ATOM 292 CA ILE A 24 -3.390 1.062 -2.112 1.00 0.00 C ATOM 293 C ILE A 24 -2.302 1.439 -1.106 1.00 0.00 C ATOM 294 O ILE A 24 -2.448 2.387 -0.344 1.00 0.00 O ATOM 295 CB ILE A 24 -3.134 1.833 -3.438 1.00 0.00 C ATOM 296 CG1 ILE A 24 -3.251 3.358 -3.248 1.00 0.00 C ATOM 297 CG2 ILE A 24 -4.081 1.350 -4.529 1.00 0.00 C ATOM 298 CD1 ILE A 24 -4.671 3.887 -3.186 1.00 0.00 C ATOM 0 H ILE A 24 -4.887 2.208 -1.169 1.00 0.00 H new ATOM 0 HA ILE A 24 -3.339 -0.008 -2.314 1.00 0.00 H new ATOM 0 HB ILE A 24 -2.110 1.623 -3.747 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -2.735 3.636 -2.329 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -2.730 3.853 -4.068 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -3.887 1.901 -5.449 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -3.923 0.286 -4.703 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -5.112 1.517 -4.216 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -4.651 4.968 -3.051 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -5.190 3.647 -4.114 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -5.195 3.426 -2.348 1.00 0.00 H new ATOM 310 N CYS A 25 -1.209 0.696 -1.110 1.00 0.00 N ATOM 311 CA CYS A 25 -0.108 0.968 -0.200 1.00 0.00 C ATOM 312 C CYS A 25 0.875 1.953 -0.838 1.00 0.00 C ATOM 313 O CYS A 25 1.261 1.803 -2.006 1.00 0.00 O ATOM 314 CB CYS A 25 0.590 -0.335 0.183 1.00 0.00 C ATOM 315 SG CYS A 25 -0.520 -1.579 0.920 1.00 0.00 S ATOM 0 H CYS A 25 -1.059 -0.099 -1.731 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.501 1.424 0.709 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.057 -0.760 -0.705 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.390 -0.113 0.889 1.00 0.00 H new ATOM 320 N VAL A 26 1.270 2.973 -0.081 1.00 0.00 N ATOM 321 CA VAL A 26 2.182 3.985 -0.596 1.00 0.00 C ATOM 322 C VAL A 26 3.350 4.275 0.348 1.00 0.00 C ATOM 323 O VAL A 26 3.234 4.173 1.570 1.00 0.00 O ATOM 324 CB VAL A 26 1.447 5.316 -0.884 1.00 0.00 C ATOM 325 CG1 VAL A 26 0.413 5.142 -1.984 1.00 0.00 C ATOM 326 CG2 VAL A 26 0.793 5.862 0.379 1.00 0.00 C ATOM 0 H VAL A 26 0.974 3.119 0.884 1.00 0.00 H new ATOM 0 HA VAL A 26 2.580 3.567 -1.521 1.00 0.00 H new ATOM 0 HB VAL A 26 2.190 6.037 -1.225 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -0.088 6.093 -2.166 1.00 0.00 H new ATOM 0 HG12 VAL A 26 0.906 4.811 -2.898 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -0.322 4.397 -1.678 1.00 0.00 H new ATOM 0 HG21 VAL A 26 0.283 6.798 0.149 1.00 0.00 H new ATOM 0 HG22 VAL A 26 0.071 5.138 0.757 1.00 0.00 H new ATOM 0 HG23 VAL A 26 1.557 6.041 1.136 1.00 0.00 H new ATOM 336 N LYS A 27 4.455 4.683 -0.255 1.00 0.00 N ATOM 337 CA LYS A 27 5.664 5.068 0.448 1.00 0.00 C ATOM 338 C LYS A 27 6.077 6.425 -0.081 1.00 0.00 C ATOM 339 O LYS A 27 6.203 6.599 -1.296 1.00 0.00 O ATOM 340 CB LYS A 27 6.809 4.075 0.214 1.00 0.00 C ATOM 341 CG LYS A 27 6.655 2.753 0.943 1.00 0.00 C ATOM 342 CD LYS A 27 7.947 2.353 1.643 1.00 0.00 C ATOM 343 CE LYS A 27 9.103 2.171 0.669 1.00 0.00 C ATOM 344 NZ LYS A 27 8.932 0.966 -0.186 1.00 0.00 N ATOM 0 H LYS A 27 4.536 4.757 -1.269 1.00 0.00 H new ATOM 0 HA LYS A 27 5.462 5.086 1.519 1.00 0.00 H new ATOM 0 HB2 LYS A 27 6.890 3.879 -0.855 1.00 0.00 H new ATOM 0 HB3 LYS A 27 7.745 4.540 0.524 1.00 0.00 H new ATOM 0 HG2 LYS A 27 5.851 2.831 1.675 1.00 0.00 H new ATOM 0 HG3 LYS A 27 6.367 1.976 0.235 1.00 0.00 H new ATOM 0 HD2 LYS A 27 8.210 3.115 2.377 1.00 0.00 H new ATOM 0 HD3 LYS A 27 7.788 1.424 2.191 1.00 0.00 H new ATOM 0 HE2 LYS A 27 9.186 3.055 0.036 1.00 0.00 H new ATOM 0 HE3 LYS A 27 10.036 2.090 1.226 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 9.758 0.863 -0.810 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 8.845 0.123 0.416 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 8.073 1.069 -0.763 1.00 0.00 H new ATOM 358 N ASP A 28 6.263 7.380 0.818 1.00 0.00 N ATOM 359 CA ASP A 28 6.651 8.736 0.435 1.00 0.00 C ATOM 360 C ASP A 28 5.649 9.319 -0.563 1.00 0.00 C ATOM 361 O ASP A 28 5.999 10.126 -1.424 1.00 0.00 O ATOM 362 CB ASP A 28 8.063 8.737 -0.164 1.00 0.00 C ATOM 363 CG ASP A 28 9.080 8.102 0.764 1.00 0.00 C ATOM 364 OD1 ASP A 28 9.344 8.679 1.840 1.00 0.00 O ATOM 365 OD2 ASP A 28 9.593 7.009 0.427 1.00 0.00 O ATOM 0 H ASP A 28 6.152 7.243 1.823 1.00 0.00 H new ATOM 0 HA ASP A 28 6.651 9.361 1.328 1.00 0.00 H new ATOM 0 HB2 ASP A 28 8.054 8.200 -1.112 1.00 0.00 H new ATOM 0 HB3 ASP A 28 8.363 9.762 -0.382 1.00 0.00 H new