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= -0.0453 (180deg=-0.0453) 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 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -146:sc= 1.15 (180deg=-0.102) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.779 8.773 -0.197 1.00 0.00 N ATOM 2 CA GLY A 1 4.949 9.672 -0.979 1.00 0.00 C ATOM 3 C GLY A 1 4.536 9.100 -2.326 1.00 0.00 C ATOM 4 O GLY A 1 3.591 9.587 -2.945 1.00 0.00 O ATOM 0 H2 GLY A 1 6.024 9.225 0.707 1.00 0.00 H new ATOM 0 HA2 GLY A 1 4.054 9.917 -0.407 1.00 0.00 H new ATOM 0 HA3 GLY A 1 5.489 10.605 -1.140 1.00 0.00 H new ATOM 8 N SER A 2 5.241 8.077 -2.787 1.00 0.00 N ATOM 9 CA SER A 2 4.940 7.463 -4.067 1.00 0.00 C ATOM 10 C SER A 2 4.148 6.172 -3.882 1.00 0.00 C ATOM 11 O SER A 2 3.741 5.834 -2.766 1.00 0.00 O ATOM 12 CB SER A 2 6.246 7.185 -4.817 1.00 0.00 C ATOM 13 OG SER A 2 7.001 8.374 -4.977 1.00 0.00 O ATOM 0 H SER A 2 6.026 7.656 -2.291 1.00 0.00 H new ATOM 0 HA SER A 2 4.326 8.149 -4.650 1.00 0.00 H new ATOM 0 HB2 SER A 2 6.834 6.447 -4.271 1.00 0.00 H new ATOM 0 HB3 SER A 2 6.024 6.756 -5.794 1.00 0.00 H new ATOM 0 HG SER A 2 7.831 8.172 -5.457 1.00 0.00 H new ATOM 19 N LEU A 3 3.941 5.447 -4.974 1.00 0.00 N ATOM 20 CA LEU A 3 3.215 4.190 -4.926 1.00 0.00 C ATOM 21 C LEU A 3 4.062 3.133 -4.233 1.00 0.00 C ATOM 22 O LEU A 3 5.228 2.938 -4.571 1.00 0.00 O ATOM 23 CB LEU A 3 2.842 3.726 -6.336 1.00 0.00 C ATOM 24 CG LEU A 3 1.913 4.667 -7.106 1.00 0.00 C ATOM 25 CD1 LEU A 3 1.664 4.136 -8.509 1.00 0.00 C ATOM 26 CD2 LEU A 3 0.597 4.847 -6.363 1.00 0.00 C ATOM 0 H LEU A 3 4.267 5.711 -5.904 1.00 0.00 H new ATOM 0 HA LEU A 3 2.295 4.340 -4.361 1.00 0.00 H new ATOM 0 HB2 LEU A 3 3.758 3.594 -6.912 1.00 0.00 H new ATOM 0 HB3 LEU A 3 2.366 2.748 -6.266 1.00 0.00 H new ATOM 0 HG LEU A 3 2.398 5.640 -7.185 1.00 0.00 H new ATOM 0 HD11 LEU A 3 1.001 4.817 -9.043 1.00 0.00 H new ATOM 0 HD12 LEU A 3 2.612 4.059 -9.042 1.00 0.00 H new ATOM 0 HD13 LEU A 3 1.200 3.151 -8.448 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -0.050 5.519 -6.926 1.00 0.00 H new ATOM 0 HD22 LEU A 3 0.107 3.880 -6.252 1.00 0.00 H new ATOM 0 HD23 LEU A 3 0.791 5.271 -5.378 1.00 0.00 H new ATOM 38 N CYS A 4 3.479 2.467 -3.254 1.00 0.00 N ATOM 39 CA CYS A 4 4.187 1.442 -2.505 1.00 0.00 C ATOM 40 C CYS A 4 4.290 0.150 -3.302 1.00 0.00 C ATOM 41 O CYS A 4 5.275 -0.581 -3.191 1.00 0.00 O ATOM 42 CB CYS A 4 3.465 1.193 -1.187 1.00 0.00 C ATOM 43 SG CYS A 4 4.220 -0.056 -0.107 1.00 0.00 S ATOM 0 H CYS A 4 2.515 2.617 -2.957 1.00 0.00 H new ATOM 0 HA CYS A 4 5.201 1.791 -2.308 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.408 2.134 -0.640 1.00 0.00 H new ATOM 0 HB3 CYS A 4 2.441 0.889 -1.405 1.00 0.00 H new ATOM 48 N GLY A 5 3.256 -0.131 -4.084 1.00 0.00 N ATOM 49 CA GLY A 5 3.223 -1.347 -4.870 1.00 0.00 C ATOM 50 C GLY A 5 2.259 -2.339 -4.264 1.00 0.00 C ATOM 51 O GLY A 5 1.681 -3.176 -4.956 1.00 0.00 O ATOM 0 H GLY A 5 2.435 0.466 -4.188 1.00 0.00 H new ATOM 0 HA2 GLY A 5 2.924 -1.118 -5.893 1.00 0.00 H new ATOM 0 HA3 GLY A 5 4.221 -1.783 -4.919 1.00 0.00 H new ATOM 55 N ASP A 6 2.085 -2.214 -2.958 1.00 0.00 N ATOM 56 CA ASP A 6 1.191 -3.072 -2.200 1.00 0.00 C ATOM 57 C ASP A 6 -0.217 -2.487 -2.231 1.00 0.00 C ATOM 58 O ASP A 6 -0.394 -1.285 -2.451 1.00 0.00 O ATOM 59 CB ASP A 6 1.672 -3.193 -0.747 1.00 0.00 C ATOM 60 CG ASP A 6 3.085 -3.743 -0.618 1.00 0.00 C ATOM 61 OD1 ASP A 6 3.650 -4.204 -1.628 1.00 0.00 O ATOM 62 OD2 ASP A 6 3.629 -3.719 0.507 1.00 0.00 O ATOM 0 H ASP A 6 2.562 -1.512 -2.393 1.00 0.00 H new ATOM 0 HA ASP A 6 1.185 -4.065 -2.648 1.00 0.00 H new ATOM 0 HB2 ASP A 6 1.629 -2.211 -0.276 1.00 0.00 H new ATOM 0 HB3 ASP A 6 0.987 -3.840 -0.199 1.00 0.00 H new ATOM 67 N THR A 7 -1.217 -3.328 -2.027 1.00 0.00 N ATOM 68 CA THR A 7 -2.600 -2.881 -2.047 1.00 0.00 C ATOM 69 C THR A 7 -3.335 -3.312 -0.782 1.00 0.00 C ATOM 70 O THR A 7 -3.074 -4.383 -0.235 1.00 0.00 O ATOM 71 CB THR A 7 -3.328 -3.414 -3.291 1.00 0.00 C ATOM 72 OG1 THR A 7 -2.993 -4.790 -3.497 1.00 0.00 O ATOM 73 CG2 THR A 7 -2.951 -2.607 -4.525 1.00 0.00 C ATOM 0 H THR A 7 -1.097 -4.325 -1.846 1.00 0.00 H new ATOM 0 HA THR A 7 -2.595 -1.792 -2.086 1.00 0.00 H new ATOM 0 HB THR A 7 -4.402 -3.319 -3.128 1.00 0.00 H new ATOM 0 HG1 THR A 7 -3.461 -5.125 -4.290 1.00 0.00 H new ATOM 0 HG21 THR A 7 -3.478 -3.002 -5.393 1.00 0.00 H new ATOM 0 HG22 THR A 7 -3.228 -1.563 -4.376 1.00 0.00 H new ATOM 0 HG23 THR A 7 -1.876 -2.676 -4.691 1.00 0.00 H new ATOM 81 N CYS A 8 -4.243 -2.467 -0.310 1.00 0.00 N ATOM 82 CA CYS A 8 -4.990 -2.757 0.908 1.00 0.00 C ATOM 83 C CYS A 8 -6.243 -3.570 0.622 1.00 0.00 C ATOM 84 O CYS A 8 -6.759 -4.249 1.504 1.00 0.00 O ATOM 85 CB CYS A 8 -5.386 -1.460 1.620 1.00 0.00 C ATOM 86 SG CYS A 8 -4.004 -0.325 1.971 1.00 0.00 S ATOM 0 H CYS A 8 -4.480 -1.578 -0.750 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.334 -3.345 1.550 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -6.121 -0.936 1.008 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -5.876 -1.714 2.560 1.00 0.00 H new ATOM 91 N PHE A 9 -6.743 -3.485 -0.602 1.00 0.00 N ATOM 92 CA PHE A 9 -7.952 -4.209 -0.968 1.00 0.00 C ATOM 93 C PHE A 9 -7.701 -5.716 -1.047 1.00 0.00 C ATOM 94 O PHE A 9 -8.629 -6.508 -0.907 1.00 0.00 O ATOM 95 CB PHE A 9 -8.555 -3.654 -2.269 1.00 0.00 C ATOM 96 CG PHE A 9 -7.761 -3.893 -3.526 1.00 0.00 C ATOM 97 CD1 PHE A 9 -7.796 -5.121 -4.169 1.00 0.00 C ATOM 98 CD2 PHE A 9 -7.016 -2.872 -4.085 1.00 0.00 C ATOM 99 CE1 PHE A 9 -7.090 -5.325 -5.339 1.00 0.00 C ATOM 100 CE2 PHE A 9 -6.311 -3.069 -5.257 1.00 0.00 C ATOM 101 CZ PHE A 9 -6.348 -4.298 -5.885 1.00 0.00 C ATOM 0 H PHE A 9 -6.335 -2.928 -1.353 1.00 0.00 H new ATOM 0 HA PHE A 9 -8.688 -4.054 -0.179 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -9.545 -4.091 -2.401 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -8.694 -2.579 -2.151 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -8.381 -5.927 -3.751 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -6.984 -1.908 -3.600 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -7.119 -6.288 -5.826 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -5.732 -2.262 -5.681 1.00 0.00 H new ATOM 0 HZ PHE A 9 -5.798 -4.455 -6.801 1.00 0.00 H new ATOM 111 N VAL A 10 -6.446 -6.108 -1.251 1.00 0.00 N ATOM 112 CA VAL A 10 -6.098 -7.524 -1.319 1.00 0.00 C ATOM 113 C VAL A 10 -5.933 -8.096 0.085 1.00 0.00 C ATOM 114 O VAL A 10 -6.613 -9.048 0.466 1.00 0.00 O ATOM 115 CB VAL A 10 -4.796 -7.766 -2.120 1.00 0.00 C ATOM 116 CG1 VAL A 10 -4.403 -9.236 -2.085 1.00 0.00 C ATOM 117 CG2 VAL A 10 -4.955 -7.298 -3.556 1.00 0.00 C ATOM 0 H VAL A 10 -5.659 -5.471 -1.371 1.00 0.00 H new ATOM 0 HA VAL A 10 -6.915 -8.028 -1.836 1.00 0.00 H new ATOM 0 HB VAL A 10 -4.001 -7.186 -1.652 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -3.485 -9.381 -2.655 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -4.242 -9.545 -1.052 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -5.200 -9.836 -2.523 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -4.029 -7.477 -4.102 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -5.768 -7.848 -4.030 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -5.183 -6.232 -3.568 1.00 0.00 H new ATOM 127 N LEU A 11 -5.027 -7.503 0.848 1.00 0.00 N ATOM 128 CA LEU A 11 -4.768 -7.939 2.213 1.00 0.00 C ATOM 129 C LEU A 11 -4.248 -6.765 3.034 1.00 0.00 C ATOM 130 O LEU A 11 -4.801 -6.421 4.077 1.00 0.00 O ATOM 131 CB LEU A 11 -3.751 -9.095 2.210 1.00 0.00 C ATOM 132 CG LEU A 11 -3.733 -9.997 3.457 1.00 0.00 C ATOM 133 CD1 LEU A 11 -3.126 -9.282 4.656 1.00 0.00 C ATOM 134 CD2 LEU A 11 -5.138 -10.485 3.783 1.00 0.00 C ATOM 0 H LEU A 11 -4.456 -6.715 0.543 1.00 0.00 H new ATOM 0 HA LEU A 11 -5.694 -8.297 2.663 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -3.948 -9.720 1.339 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -2.755 -8.673 2.080 1.00 0.00 H new ATOM 0 HG LEU A 11 -3.105 -10.859 3.232 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -3.130 -9.949 5.518 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -2.101 -8.992 4.426 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -3.712 -8.392 4.884 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -5.106 -11.121 4.667 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -5.785 -9.629 3.975 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -5.530 -11.054 2.940 1.00 0.00 H new ATOM 146 N GLY A 12 -3.181 -6.155 2.544 1.00 0.00 N ATOM 147 CA GLY A 12 -2.586 -5.026 3.220 1.00 0.00 C ATOM 148 C GLY A 12 -1.220 -4.703 2.660 1.00 0.00 C ATOM 149 O GLY A 12 -0.862 -5.185 1.585 1.00 0.00 O ATOM 0 H GLY A 12 -2.713 -6.427 1.680 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.236 -4.157 3.120 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.502 -5.241 4.285 1.00 0.00 H new ATOM 153 N CYS A 13 -0.457 -3.901 3.382 1.00 0.00 N ATOM 154 CA CYS A 13 0.878 -3.524 2.942 1.00 0.00 C ATOM 155 C CYS A 13 1.918 -4.497 3.492 1.00 0.00 C ATOM 156 O CYS A 13 1.979 -4.738 4.698 1.00 0.00 O ATOM 157 CB CYS A 13 1.197 -2.098 3.394 1.00 0.00 C ATOM 158 SG CYS A 13 -0.161 -0.904 3.126 1.00 0.00 S ATOM 0 H CYS A 13 -0.738 -3.497 4.276 1.00 0.00 H new ATOM 0 HA CYS A 13 0.909 -3.565 1.853 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.448 -2.113 4.455 1.00 0.00 H new ATOM 0 HB3 CYS A 13 2.082 -1.750 2.862 1.00 0.00 H new ATOM 163 N ASN A 14 2.728 -5.047 2.600 1.00 0.00 N ATOM 164 CA ASN A 14 3.775 -5.985 2.965 1.00 0.00 C ATOM 165 C ASN A 14 5.019 -5.252 3.461 1.00 0.00 C ATOM 166 O ASN A 14 5.641 -5.652 4.447 1.00 0.00 O ATOM 167 CB ASN A 14 4.136 -6.864 1.761 1.00 0.00 C ATOM 168 CG ASN A 14 5.340 -7.754 2.017 1.00 0.00 C ATOM 169 OD1 ASN A 14 5.304 -8.649 2.860 1.00 0.00 O ATOM 170 ND2 ASN A 14 6.419 -7.510 1.287 1.00 0.00 N ATOM 0 H ASN A 14 2.676 -4.854 1.600 1.00 0.00 H new ATOM 0 HA ASN A 14 3.401 -6.613 3.773 1.00 0.00 H new ATOM 0 HB2 ASN A 14 3.279 -7.486 1.502 1.00 0.00 H new ATOM 0 HB3 ASN A 14 4.338 -6.227 0.900 1.00 0.00 H new ATOM 0 HD21 ASN A 14 7.259 -8.074 1.415 1.00 0.00 H new ATOM 0 HD22 ASN A 14 6.409 -6.758 0.598 1.00 0.00 H new ATOM 177 N ASP A 15 5.382 -4.187 2.753 1.00 0.00 N ATOM 178 CA ASP A 15 6.563 -3.395 3.095 1.00 0.00 C ATOM 179 C ASP A 15 6.420 -2.766 4.480 1.00 0.00 C ATOM 180 O ASP A 15 5.359 -2.250 4.835 1.00 0.00 O ATOM 181 CB ASP A 15 6.793 -2.304 2.045 1.00 0.00 C ATOM 182 CG ASP A 15 8.193 -1.715 2.087 1.00 0.00 C ATOM 183 OD1 ASP A 15 8.633 -1.269 3.166 1.00 0.00 O ATOM 184 OD2 ASP A 15 8.846 -1.674 1.021 1.00 0.00 O ATOM 0 H ASP A 15 4.874 -3.850 1.935 1.00 0.00 H new ATOM 0 HA ASP A 15 7.424 -4.063 3.110 1.00 0.00 H new ATOM 0 HB2 ASP A 15 6.611 -2.719 1.054 1.00 0.00 H new ATOM 0 HB3 ASP A 15 6.066 -1.506 2.195 1.00 0.00 H new ATOM 189 N SER A 16 7.495 -2.815 5.255 1.00 0.00 N ATOM 190 CA SER A 16 7.507 -2.259 6.600 1.00 0.00 C ATOM 191 C SER A 16 7.460 -0.733 6.572 1.00 0.00 C ATOM 192 O SER A 16 6.856 -0.100 7.437 1.00 0.00 O ATOM 193 CB SER A 16 8.752 -2.742 7.342 1.00 0.00 C ATOM 194 OG SER A 16 8.870 -4.153 7.251 1.00 0.00 O ATOM 0 H SER A 16 8.378 -3.239 4.971 1.00 0.00 H new ATOM 0 HA SER A 16 6.616 -2.605 7.124 1.00 0.00 H new ATOM 0 HB2 SER A 16 9.639 -2.269 6.921 1.00 0.00 H new ATOM 0 HB3 SER A 16 8.697 -2.443 8.389 1.00 0.00 H new ATOM 0 HG SER A 16 9.673 -4.446 7.730 1.00 0.00 H new ATOM 200 N SER A 17 8.078 -0.158 5.558 1.00 0.00 N ATOM 201 CA SER A 17 8.100 1.287 5.385 1.00 0.00 C ATOM 202 C SER A 17 6.993 1.692 4.421 1.00 0.00 C ATOM 203 O SER A 17 7.173 2.547 3.550 1.00 0.00 O ATOM 204 CB SER A 17 9.465 1.728 4.853 1.00 0.00 C ATOM 205 OG SER A 17 10.513 1.194 5.644 1.00 0.00 O ATOM 0 H SER A 17 8.577 -0.674 4.833 1.00 0.00 H new ATOM 0 HA SER A 17 7.933 1.775 6.345 1.00 0.00 H new ATOM 0 HB2 SER A 17 9.580 1.400 3.820 1.00 0.00 H new ATOM 0 HB3 SER A 17 9.524 2.816 4.850 1.00 0.00 H new ATOM 0 HG SER A 17 11.376 1.487 5.285 1.00 0.00 H new ATOM 211 N CYS A 18 5.856 1.042 4.571 1.00 0.00 N ATOM 212 CA CYS A 18 4.712 1.278 3.719 1.00 0.00 C ATOM 213 C CYS A 18 3.494 1.653 4.553 1.00 0.00 C ATOM 214 O CYS A 18 3.330 1.184 5.677 1.00 0.00 O ATOM 215 CB CYS A 18 4.442 0.012 2.912 1.00 0.00 C ATOM 216 SG CYS A 18 3.182 0.179 1.619 1.00 0.00 S ATOM 0 H CYS A 18 5.701 0.334 5.289 1.00 0.00 H new ATOM 0 HA CYS A 18 4.918 2.108 3.043 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.375 -0.311 2.449 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.135 -0.778 3.597 1.00 0.00 H new ATOM 221 N SER A 19 2.640 2.500 4.001 1.00 0.00 N ATOM 222 CA SER A 19 1.440 2.928 4.699 1.00 0.00 C ATOM 223 C SER A 19 0.219 2.609 3.854 1.00 0.00 C ATOM 224 O SER A 19 0.281 2.648 2.629 1.00 0.00 O ATOM 225 CB SER A 19 1.501 4.422 4.991 1.00 0.00 C ATOM 226 OG SER A 19 2.800 4.803 5.412 1.00 0.00 O ATOM 0 H SER A 19 2.756 2.904 3.072 1.00 0.00 H new ATOM 0 HA SER A 19 1.370 2.394 5.647 1.00 0.00 H new ATOM 0 HB2 SER A 19 1.225 4.983 4.098 1.00 0.00 H new ATOM 0 HB3 SER A 19 0.775 4.675 5.764 1.00 0.00 H new ATOM 0 HG SER A 19 2.816 5.766 5.592 1.00 0.00 H new ATOM 232 N CYS A 20 -0.880 2.285 4.502 1.00 0.00 N ATOM 233 CA CYS A 20 -2.098 1.953 3.785 1.00 0.00 C ATOM 234 C CYS A 20 -2.955 3.188 3.537 1.00 0.00 C ATOM 235 O CYS A 20 -3.224 3.969 4.449 1.00 0.00 O ATOM 236 CB CYS A 20 -2.907 0.898 4.544 1.00 0.00 C ATOM 237 SG CYS A 20 -4.505 0.489 3.765 1.00 0.00 S ATOM 0 H CYS A 20 -0.958 2.244 5.518 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.803 1.544 2.819 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.312 -0.011 4.628 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.089 1.254 5.558 1.00 0.00 H new ATOM 242 N ASN A 21 -3.389 3.333 2.297 1.00 0.00 N ATOM 243 CA ASN A 21 -4.237 4.437 1.878 1.00 0.00 C ATOM 244 C ASN A 21 -5.288 3.874 0.935 1.00 0.00 C ATOM 245 O ASN A 21 -5.152 3.968 -0.284 1.00 0.00 O ATOM 246 CB ASN A 21 -3.417 5.523 1.179 1.00 0.00 C ATOM 247 CG ASN A 21 -4.240 6.762 0.867 1.00 0.00 C ATOM 248 OD1 ASN A 21 -4.712 7.451 1.768 1.00 0.00 O ATOM 249 ND2 ASN A 21 -4.421 7.047 -0.414 1.00 0.00 N ATOM 0 H ASN A 21 -3.161 2.682 1.545 1.00 0.00 H new ATOM 0 HA ASN A 21 -4.708 4.899 2.746 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -2.573 5.801 1.811 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -3.004 5.123 0.253 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -4.969 7.864 -0.682 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -4.012 6.449 -1.132 1.00 0.00 H new ATOM 256 N TYR A 22 -6.296 3.235 1.535 1.00 0.00 N ATOM 257 CA TYR A 22 -7.387 2.565 0.819 1.00 0.00 C ATOM 258 C TYR A 22 -7.676 3.164 -0.558 1.00 0.00 C ATOM 259 O TYR A 22 -7.899 4.366 -0.692 1.00 0.00 O ATOM 260 CB TYR A 22 -8.665 2.593 1.659 1.00 0.00 C ATOM 261 CG TYR A 22 -8.656 1.646 2.842 1.00 0.00 C ATOM 262 CD1 TYR A 22 -7.777 1.829 3.905 1.00 0.00 C ATOM 263 CD2 TYR A 22 -9.537 0.574 2.898 1.00 0.00 C ATOM 264 CE1 TYR A 22 -7.777 0.967 4.985 1.00 0.00 C ATOM 265 CE2 TYR A 22 -9.543 -0.290 3.976 1.00 0.00 C ATOM 266 CZ TYR A 22 -8.660 -0.090 5.017 1.00 0.00 C ATOM 267 OH TYR A 22 -8.664 -0.948 6.091 1.00 0.00 O ATOM 0 H TYR A 22 -6.379 3.167 2.549 1.00 0.00 H new ATOM 0 HA TYR A 22 -7.055 1.540 0.657 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -8.824 3.608 2.023 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -9.512 2.347 1.018 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -7.084 2.657 3.886 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -10.229 0.413 2.085 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -7.087 1.121 5.801 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -10.236 -1.118 4.004 1.00 0.00 H new ATOM 0 HH TYR A 22 -9.347 -1.637 5.956 1.00 0.00 H new ATOM 277 N PRO A 23 -7.664 2.318 -1.604 1.00 0.00 N ATOM 278 CA PRO A 23 -7.407 0.887 -1.488 1.00 0.00 C ATOM 279 C PRO A 23 -5.966 0.470 -1.831 1.00 0.00 C ATOM 280 O PRO A 23 -5.699 -0.717 -2.040 1.00 0.00 O ATOM 281 CB PRO A 23 -8.368 0.342 -2.540 1.00 0.00 C ATOM 282 CG PRO A 23 -8.385 1.383 -3.623 1.00 0.00 C ATOM 283 CD PRO A 23 -7.922 2.685 -3.001 1.00 0.00 C ATOM 0 HA PRO A 23 -7.541 0.524 -0.469 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -8.030 -0.621 -2.923 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -9.364 0.188 -2.124 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -7.729 1.094 -4.444 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -9.387 1.490 -4.038 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -7.025 3.067 -3.489 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -8.683 3.461 -3.079 1.00 0.00 H new ATOM 291 N ILE A 24 -5.040 1.425 -1.899 1.00 0.00 N ATOM 292 CA ILE A 24 -3.649 1.106 -2.240 1.00 0.00 C ATOM 293 C ILE A 24 -2.664 1.603 -1.183 1.00 0.00 C ATOM 294 O ILE A 24 -2.944 2.537 -0.446 1.00 0.00 O ATOM 295 CB ILE A 24 -3.228 1.675 -3.624 1.00 0.00 C ATOM 296 CG1 ILE A 24 -3.141 3.215 -3.611 1.00 0.00 C ATOM 297 CG2 ILE A 24 -4.183 1.200 -4.712 1.00 0.00 C ATOM 298 CD1 ILE A 24 -4.478 3.928 -3.567 1.00 0.00 C ATOM 0 H ILE A 24 -5.221 2.414 -1.726 1.00 0.00 H new ATOM 0 HA ILE A 24 -3.610 0.017 -2.281 1.00 0.00 H new ATOM 0 HB ILE A 24 -2.230 1.295 -3.843 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -2.552 3.524 -2.748 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -2.600 3.542 -4.499 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -3.872 1.609 -5.673 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -4.168 0.111 -4.759 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -5.193 1.540 -4.483 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -4.316 5.006 -3.561 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -5.065 3.655 -4.444 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -5.016 3.637 -2.665 1.00 0.00 H new ATOM 310 N CYS A 25 -1.506 0.969 -1.116 1.00 0.00 N ATOM 311 CA CYS A 25 -0.486 1.354 -0.155 1.00 0.00 C ATOM 312 C CYS A 25 0.454 2.411 -0.747 1.00 0.00 C ATOM 313 O CYS A 25 0.783 2.379 -1.940 1.00 0.00 O ATOM 314 CB CYS A 25 0.308 0.127 0.298 1.00 0.00 C ATOM 315 SG CYS A 25 -0.682 -1.132 1.173 1.00 0.00 S ATOM 0 H CYS A 25 -1.248 0.185 -1.716 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.982 1.790 0.712 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.770 -0.334 -0.575 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.117 0.454 0.951 1.00 0.00 H new ATOM 320 N VAL A 26 0.893 3.336 0.097 1.00 0.00 N ATOM 321 CA VAL A 26 1.802 4.397 -0.314 1.00 0.00 C ATOM 322 C VAL A 26 3.154 4.223 0.368 1.00 0.00 C ATOM 323 O VAL A 26 3.236 3.664 1.464 1.00 0.00 O ATOM 324 CB VAL A 26 1.237 5.800 0.003 1.00 0.00 C ATOM 325 CG1 VAL A 26 0.000 6.080 -0.839 1.00 0.00 C ATOM 326 CG2 VAL A 26 0.918 5.938 1.486 1.00 0.00 C ATOM 0 H VAL A 26 0.630 3.372 1.082 1.00 0.00 H new ATOM 0 HA VAL A 26 1.921 4.322 -1.395 1.00 0.00 H new ATOM 0 HB VAL A 26 2.000 6.537 -0.248 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -0.384 7.072 -0.602 1.00 0.00 H new ATOM 0 HG12 VAL A 26 0.262 6.035 -1.896 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -0.764 5.334 -0.622 1.00 0.00 H new ATOM 0 HG21 VAL A 26 0.522 6.934 1.682 1.00 0.00 H new ATOM 0 HG22 VAL A 26 0.177 5.191 1.770 1.00 0.00 H new ATOM 0 HG23 VAL A 26 1.827 5.788 2.069 1.00 0.00 H new ATOM 336 N LYS A 27 4.210 4.682 -0.284 1.00 0.00 N ATOM 337 CA LYS A 27 5.553 4.559 0.256 1.00 0.00 C ATOM 338 C LYS A 27 6.412 5.710 -0.238 1.00 0.00 C ATOM 339 O LYS A 27 6.536 5.924 -1.444 1.00 0.00 O ATOM 340 CB LYS A 27 6.150 3.208 -0.157 1.00 0.00 C ATOM 341 CG LYS A 27 7.555 2.946 0.362 1.00 0.00 C ATOM 342 CD LYS A 27 7.893 1.462 0.306 1.00 0.00 C ATOM 343 CE LYS A 27 7.731 0.893 -1.098 1.00 0.00 C ATOM 344 NZ LYS A 27 7.817 -0.593 -1.111 1.00 0.00 N ATOM 0 H LYS A 27 4.162 5.145 -1.192 1.00 0.00 H new ATOM 0 HA LYS A 27 5.519 4.602 1.345 1.00 0.00 H new ATOM 0 HB2 LYS A 27 5.493 2.413 0.197 1.00 0.00 H new ATOM 0 HB3 LYS A 27 6.163 3.150 -1.245 1.00 0.00 H new ATOM 0 HG2 LYS A 27 8.276 3.509 -0.231 1.00 0.00 H new ATOM 0 HG3 LYS A 27 7.639 3.303 1.389 1.00 0.00 H new ATOM 0 HD2 LYS A 27 8.919 1.311 0.642 1.00 0.00 H new ATOM 0 HD3 LYS A 27 7.248 0.917 0.995 1.00 0.00 H new ATOM 0 HE2 LYS A 27 6.769 1.204 -1.506 1.00 0.00 H new ATOM 0 HE3 LYS A 27 8.502 1.306 -1.748 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 8.267 -0.907 -1.994 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 8.383 -0.915 -0.300 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 6.861 -0.997 -1.047 1.00 0.00 H new ATOM 358 N ASP A 28 6.976 6.453 0.711 1.00 0.00 N ATOM 359 CA ASP A 28 7.818 7.614 0.411 1.00 0.00 C ATOM 360 C ASP A 28 7.066 8.594 -0.491 1.00 0.00 C ATOM 361 O ASP A 28 7.615 9.162 -1.431 1.00 0.00 O ATOM 362 CB ASP A 28 9.141 7.177 -0.229 1.00 0.00 C ATOM 363 CG ASP A 28 10.178 8.286 -0.232 1.00 0.00 C ATOM 364 OD1 ASP A 28 10.440 8.852 0.853 1.00 0.00 O ATOM 365 OD2 ASP A 28 10.740 8.575 -1.307 1.00 0.00 O ATOM 0 H ASP A 28 6.864 6.270 1.708 1.00 0.00 H new ATOM 0 HA ASP A 28 8.055 8.123 1.346 1.00 0.00 H new ATOM 0 HB2 ASP A 28 9.535 6.316 0.311 1.00 0.00 H new ATOM 0 HB3 ASP A 28 8.956 6.854 -1.253 1.00 0.00 H new TER 370 ASP A 28