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 H2 : A 1 GLY N : A 28 ASP C :(NH2R) USER MOD Set 1.1: A 19 SER OG : rot 105:sc= 1.27 USER MOD Set 1.2: A 21 ASN : amide:sc= 1.06 K(o=2.3,f=-1.1) USER MOD Set 2.1: A 17 SER OG : rot -77:sc= 2.09 USER MOD Set 2.2: A 27 LYS NZ :NH3+ 159:sc= 0.828 (180deg=-2.1!) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -1.5 (180deg=-1.5) USER MOD Single : A 2 SER OG : rot 180:sc= -0.0193 USER MOD Single : A 7 THR OG1 : rot 180:sc=-0.00954 USER MOD Single : A 14 ASN : amide:sc= -0.0818 K(o=-0.082,f=-0.92) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot -90:sc= 0.0256 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 6.720 8.860 -0.671 1.00 0.00 N ATOM 2 CA GLY A 1 5.974 9.871 -1.383 1.00 0.00 C ATOM 3 C GLY A 1 5.544 9.364 -2.742 1.00 0.00 C ATOM 4 O GLY A 1 5.366 10.136 -3.682 1.00 0.00 O ATOM 0 H3 GLY A 1 7.005 9.229 0.259 1.00 0.00 H new ATOM 0 HA2 GLY A 1 5.097 10.158 -0.803 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.586 10.766 -1.500 1.00 0.00 H new ATOM 8 N SER A 2 5.384 8.052 -2.840 1.00 0.00 N ATOM 9 CA SER A 2 4.979 7.408 -4.077 1.00 0.00 C ATOM 10 C SER A 2 4.229 6.117 -3.767 1.00 0.00 C ATOM 11 O SER A 2 4.231 5.651 -2.625 1.00 0.00 O ATOM 12 CB SER A 2 6.202 7.118 -4.951 1.00 0.00 C ATOM 13 OG SER A 2 6.885 8.316 -5.281 1.00 0.00 O ATOM 0 H SER A 2 5.532 7.406 -2.064 1.00 0.00 H new ATOM 0 HA SER A 2 4.316 8.078 -4.625 1.00 0.00 H new ATOM 0 HB2 SER A 2 6.877 6.443 -4.426 1.00 0.00 H new ATOM 0 HB3 SER A 2 5.890 6.610 -5.863 1.00 0.00 H new ATOM 0 HG SER A 2 7.663 8.106 -5.838 1.00 0.00 H new ATOM 19 N LEU A 3 3.591 5.541 -4.776 1.00 0.00 N ATOM 20 CA LEU A 3 2.850 4.306 -4.599 1.00 0.00 C ATOM 21 C LEU A 3 3.796 3.155 -4.264 1.00 0.00 C ATOM 22 O LEU A 3 4.892 3.059 -4.813 1.00 0.00 O ATOM 23 CB LEU A 3 2.014 4.000 -5.851 1.00 0.00 C ATOM 24 CG LEU A 3 2.764 4.026 -7.191 1.00 0.00 C ATOM 25 CD1 LEU A 3 3.369 2.666 -7.509 1.00 0.00 C ATOM 26 CD2 LEU A 3 1.833 4.470 -8.308 1.00 0.00 C ATOM 0 H LEU A 3 3.573 5.912 -5.726 1.00 0.00 H new ATOM 0 HA LEU A 3 2.165 4.425 -3.760 1.00 0.00 H new ATOM 0 HB2 LEU A 3 1.564 3.015 -5.730 1.00 0.00 H new ATOM 0 HB3 LEU A 3 1.197 4.720 -5.902 1.00 0.00 H new ATOM 0 HG LEU A 3 3.580 4.744 -7.108 1.00 0.00 H new ATOM 0 HD11 LEU A 3 3.893 2.715 -8.463 1.00 0.00 H new ATOM 0 HD12 LEU A 3 4.071 2.387 -6.723 1.00 0.00 H new ATOM 0 HD13 LEU A 3 2.576 1.920 -7.569 1.00 0.00 H new ATOM 0 HD21 LEU A 3 2.378 4.484 -9.252 1.00 0.00 H new ATOM 0 HD22 LEU A 3 0.996 3.775 -8.382 1.00 0.00 H new ATOM 0 HD23 LEU A 3 1.456 5.470 -8.092 1.00 0.00 H new ATOM 38 N CYS A 4 3.368 2.301 -3.349 1.00 0.00 N ATOM 39 CA CYS A 4 4.165 1.159 -2.924 1.00 0.00 C ATOM 40 C CYS A 4 4.156 0.089 -4.010 1.00 0.00 C ATOM 41 O CYS A 4 5.170 -0.549 -4.285 1.00 0.00 O ATOM 42 CB CYS A 4 3.601 0.597 -1.615 1.00 0.00 C ATOM 43 SG CYS A 4 4.666 -0.617 -0.773 1.00 0.00 S ATOM 0 H CYS A 4 2.465 2.377 -2.882 1.00 0.00 H new ATOM 0 HA CYS A 4 5.194 1.477 -2.757 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.412 1.426 -0.933 1.00 0.00 H new ATOM 0 HB3 CYS A 4 2.638 0.130 -1.823 1.00 0.00 H new ATOM 48 N GLY A 5 2.994 -0.093 -4.622 1.00 0.00 N ATOM 49 CA GLY A 5 2.849 -1.079 -5.670 1.00 0.00 C ATOM 50 C GLY A 5 1.777 -2.084 -5.327 1.00 0.00 C ATOM 51 O GLY A 5 1.010 -2.515 -6.187 1.00 0.00 O ATOM 0 H GLY A 5 2.145 0.430 -4.408 1.00 0.00 H new ATOM 0 HA2 GLY A 5 2.600 -0.583 -6.608 1.00 0.00 H new ATOM 0 HA3 GLY A 5 3.798 -1.593 -5.824 1.00 0.00 H new ATOM 55 N ASP A 6 1.722 -2.443 -4.056 1.00 0.00 N ATOM 56 CA ASP A 6 0.740 -3.393 -3.560 1.00 0.00 C ATOM 57 C ASP A 6 -0.531 -2.682 -3.106 1.00 0.00 C ATOM 58 O ASP A 6 -0.678 -1.463 -3.262 1.00 0.00 O ATOM 59 CB ASP A 6 1.322 -4.221 -2.406 1.00 0.00 C ATOM 60 CG ASP A 6 1.823 -3.376 -1.244 1.00 0.00 C ATOM 61 OD1 ASP A 6 1.846 -2.132 -1.367 1.00 0.00 O ATOM 62 OD2 ASP A 6 2.210 -3.959 -0.213 1.00 0.00 O ATOM 0 H ASP A 6 2.355 -2.086 -3.340 1.00 0.00 H new ATOM 0 HA ASP A 6 0.484 -4.064 -4.380 1.00 0.00 H new ATOM 0 HB2 ASP A 6 0.559 -4.909 -2.042 1.00 0.00 H new ATOM 0 HB3 ASP A 6 2.144 -4.828 -2.784 1.00 0.00 H new ATOM 67 N THR A 7 -1.449 -3.448 -2.539 1.00 0.00 N ATOM 68 CA THR A 7 -2.706 -2.911 -2.057 1.00 0.00 C ATOM 69 C THR A 7 -3.018 -3.447 -0.666 1.00 0.00 C ATOM 70 O THR A 7 -2.738 -4.606 -0.359 1.00 0.00 O ATOM 71 CB THR A 7 -3.860 -3.256 -3.016 1.00 0.00 C ATOM 72 OG1 THR A 7 -3.805 -4.643 -3.374 1.00 0.00 O ATOM 73 CG2 THR A 7 -3.802 -2.404 -4.275 1.00 0.00 C ATOM 0 H THR A 7 -1.343 -4.453 -2.402 1.00 0.00 H new ATOM 0 HA THR A 7 -2.606 -1.827 -2.009 1.00 0.00 H new ATOM 0 HB THR A 7 -4.797 -3.048 -2.500 1.00 0.00 H new ATOM 0 HG1 THR A 7 -4.544 -4.853 -3.983 1.00 0.00 H new ATOM 0 HG21 THR A 7 -4.629 -2.670 -4.933 1.00 0.00 H new ATOM 0 HG22 THR A 7 -3.877 -1.351 -4.005 1.00 0.00 H new ATOM 0 HG23 THR A 7 -2.858 -2.580 -4.790 1.00 0.00 H new ATOM 81 N CYS A 8 -3.585 -2.602 0.178 1.00 0.00 N ATOM 82 CA CYS A 8 -3.911 -3.001 1.541 1.00 0.00 C ATOM 83 C CYS A 8 -5.375 -3.416 1.654 1.00 0.00 C ATOM 84 O CYS A 8 -5.805 -3.929 2.682 1.00 0.00 O ATOM 85 CB CYS A 8 -3.598 -1.865 2.522 1.00 0.00 C ATOM 86 SG CYS A 8 -3.748 -2.321 4.284 1.00 0.00 S ATOM 0 H CYS A 8 -3.829 -1.639 -0.053 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.295 -3.862 1.798 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.584 -1.511 2.337 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.269 -1.031 2.318 1.00 0.00 H new ATOM 91 N PHE A 9 -6.143 -3.185 0.594 1.00 0.00 N ATOM 92 CA PHE A 9 -7.555 -3.534 0.600 1.00 0.00 C ATOM 93 C PHE A 9 -7.746 -5.051 0.585 1.00 0.00 C ATOM 94 O PHE A 9 -8.754 -5.558 1.068 1.00 0.00 O ATOM 95 CB PHE A 9 -8.286 -2.856 -0.574 1.00 0.00 C ATOM 96 CG PHE A 9 -8.201 -3.567 -1.899 1.00 0.00 C ATOM 97 CD1 PHE A 9 -9.082 -4.591 -2.218 1.00 0.00 C ATOM 98 CD2 PHE A 9 -7.261 -3.188 -2.834 1.00 0.00 C ATOM 99 CE1 PHE A 9 -9.016 -5.225 -3.444 1.00 0.00 C ATOM 100 CE2 PHE A 9 -7.191 -3.815 -4.065 1.00 0.00 C ATOM 101 CZ PHE A 9 -8.069 -4.835 -4.369 1.00 0.00 C ATOM 0 H PHE A 9 -5.813 -2.761 -0.273 1.00 0.00 H new ATOM 0 HA PHE A 9 -7.997 -3.162 1.524 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -9.338 -2.748 -0.308 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -7.883 -1.851 -0.696 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -9.828 -4.896 -1.499 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -6.570 -2.391 -2.602 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -9.704 -6.024 -3.678 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -6.450 -3.506 -4.787 1.00 0.00 H new ATOM 0 HZ PHE A 9 -8.015 -5.327 -5.329 1.00 0.00 H new ATOM 111 N VAL A 10 -6.771 -5.767 0.030 1.00 0.00 N ATOM 112 CA VAL A 10 -6.843 -7.223 -0.037 1.00 0.00 C ATOM 113 C VAL A 10 -6.443 -7.868 1.288 1.00 0.00 C ATOM 114 O VAL A 10 -7.241 -8.561 1.914 1.00 0.00 O ATOM 115 CB VAL A 10 -5.966 -7.799 -1.172 1.00 0.00 C ATOM 116 CG1 VAL A 10 -6.707 -7.749 -2.498 1.00 0.00 C ATOM 117 CG2 VAL A 10 -4.644 -7.051 -1.283 1.00 0.00 C ATOM 0 H VAL A 10 -5.927 -5.365 -0.377 1.00 0.00 H new ATOM 0 HA VAL A 10 -7.885 -7.463 -0.250 1.00 0.00 H new ATOM 0 HB VAL A 10 -5.749 -8.839 -0.927 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -6.073 -8.159 -3.285 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -7.622 -8.337 -2.426 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -6.958 -6.715 -2.736 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -4.050 -7.480 -2.090 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -4.838 -5.999 -1.494 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -4.097 -7.138 -0.344 1.00 0.00 H new ATOM 127 N LEU A 11 -5.205 -7.638 1.704 1.00 0.00 N ATOM 128 CA LEU A 11 -4.695 -8.201 2.952 1.00 0.00 C ATOM 129 C LEU A 11 -3.963 -7.140 3.764 1.00 0.00 C ATOM 130 O LEU A 11 -4.313 -6.867 4.909 1.00 0.00 O ATOM 131 CB LEU A 11 -3.736 -9.378 2.690 1.00 0.00 C ATOM 132 CG LEU A 11 -4.375 -10.722 2.307 1.00 0.00 C ATOM 133 CD1 LEU A 11 -5.534 -11.059 3.233 1.00 0.00 C ATOM 134 CD2 LEU A 11 -4.820 -10.731 0.850 1.00 0.00 C ATOM 0 H LEU A 11 -4.532 -7.064 1.196 1.00 0.00 H new ATOM 0 HA LEU A 11 -5.556 -8.564 3.513 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -3.052 -9.088 1.892 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -3.134 -9.531 3.586 1.00 0.00 H new ATOM 0 HG LEU A 11 -3.614 -11.494 2.424 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -5.968 -12.015 2.940 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -5.173 -11.124 4.259 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -6.293 -10.280 3.164 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -5.268 -11.696 0.612 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -5.554 -9.941 0.689 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -3.958 -10.562 0.205 1.00 0.00 H new ATOM 146 N GLY A 12 -2.935 -6.560 3.165 1.00 0.00 N ATOM 147 CA GLY A 12 -2.153 -5.549 3.843 1.00 0.00 C ATOM 148 C GLY A 12 -0.881 -5.230 3.090 1.00 0.00 C ATOM 149 O GLY A 12 -0.454 -6.012 2.240 1.00 0.00 O ATOM 0 H GLY A 12 -2.627 -6.773 2.216 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -2.748 -4.642 3.954 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.905 -5.893 4.847 1.00 0.00 H new ATOM 153 N CYS A 13 -0.287 -4.084 3.395 1.00 0.00 N ATOM 154 CA CYS A 13 0.946 -3.654 2.742 1.00 0.00 C ATOM 155 C CYS A 13 2.114 -4.558 3.127 1.00 0.00 C ATOM 156 O CYS A 13 2.262 -4.933 4.293 1.00 0.00 O ATOM 157 CB CYS A 13 1.265 -2.209 3.125 1.00 0.00 C ATOM 158 SG CYS A 13 -0.142 -1.065 2.944 1.00 0.00 S ATOM 0 H CYS A 13 -0.640 -3.431 4.094 1.00 0.00 H new ATOM 0 HA CYS A 13 0.799 -3.720 1.664 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.608 -2.186 4.159 1.00 0.00 H new ATOM 0 HB3 CYS A 13 2.090 -1.854 2.507 1.00 0.00 H new ATOM 163 N ASN A 14 2.931 -4.908 2.144 1.00 0.00 N ATOM 164 CA ASN A 14 4.082 -5.770 2.369 1.00 0.00 C ATOM 165 C ASN A 14 5.203 -5.006 3.067 1.00 0.00 C ATOM 166 O ASN A 14 5.721 -5.445 4.096 1.00 0.00 O ATOM 167 CB ASN A 14 4.577 -6.348 1.037 1.00 0.00 C ATOM 168 CG ASN A 14 5.687 -7.375 1.207 1.00 0.00 C ATOM 169 OD1 ASN A 14 6.804 -7.052 1.600 1.00 0.00 O ATOM 170 ND2 ASN A 14 5.380 -8.628 0.907 1.00 0.00 N ATOM 0 H ASN A 14 2.817 -4.606 1.177 1.00 0.00 H new ATOM 0 HA ASN A 14 3.776 -6.591 3.017 1.00 0.00 H new ATOM 0 HB2 ASN A 14 3.739 -6.810 0.515 1.00 0.00 H new ATOM 0 HB3 ASN A 14 4.936 -5.535 0.406 1.00 0.00 H new ATOM 0 HD21 ASN A 14 6.083 -9.361 1.000 1.00 0.00 H new ATOM 0 HD22 ASN A 14 4.441 -8.859 0.583 1.00 0.00 H new ATOM 177 N ASP A 15 5.571 -3.859 2.506 1.00 0.00 N ATOM 178 CA ASP A 15 6.629 -3.032 3.079 1.00 0.00 C ATOM 179 C ASP A 15 6.112 -2.304 4.317 1.00 0.00 C ATOM 180 O ASP A 15 5.003 -1.766 4.316 1.00 0.00 O ATOM 181 CB ASP A 15 7.147 -2.029 2.043 1.00 0.00 C ATOM 182 CG ASP A 15 8.425 -1.325 2.474 1.00 0.00 C ATOM 183 OD1 ASP A 15 8.460 -0.767 3.591 1.00 0.00 O ATOM 184 OD2 ASP A 15 9.389 -1.305 1.687 1.00 0.00 O ATOM 0 H ASP A 15 5.153 -3.480 1.656 1.00 0.00 H new ATOM 0 HA ASP A 15 7.457 -3.677 3.373 1.00 0.00 H new ATOM 0 HB2 ASP A 15 7.326 -2.549 1.102 1.00 0.00 H new ATOM 0 HB3 ASP A 15 6.376 -1.283 1.853 1.00 0.00 H new ATOM 189 N SER A 16 6.918 -2.301 5.370 1.00 0.00 N ATOM 190 CA SER A 16 6.557 -1.661 6.630 1.00 0.00 C ATOM 191 C SER A 16 6.448 -0.141 6.503 1.00 0.00 C ATOM 192 O SER A 16 5.803 0.510 7.326 1.00 0.00 O ATOM 193 CB SER A 16 7.577 -2.027 7.712 1.00 0.00 C ATOM 194 OG SER A 16 7.211 -1.489 8.971 1.00 0.00 O ATOM 0 H SER A 16 7.838 -2.741 5.376 1.00 0.00 H new ATOM 0 HA SER A 16 5.571 -2.031 6.911 1.00 0.00 H new ATOM 0 HB2 SER A 16 7.656 -3.111 7.787 1.00 0.00 H new ATOM 0 HB3 SER A 16 8.561 -1.654 7.428 1.00 0.00 H new ATOM 0 HG SER A 16 7.880 -1.741 9.641 1.00 0.00 H new ATOM 200 N SER A 17 7.081 0.425 5.489 1.00 0.00 N ATOM 201 CA SER A 17 7.048 1.867 5.287 1.00 0.00 C ATOM 202 C SER A 17 5.857 2.271 4.425 1.00 0.00 C ATOM 203 O SER A 17 5.577 3.457 4.248 1.00 0.00 O ATOM 204 CB SER A 17 8.353 2.357 4.649 1.00 0.00 C ATOM 205 OG SER A 17 8.558 1.780 3.368 1.00 0.00 O ATOM 0 H SER A 17 7.623 -0.089 4.794 1.00 0.00 H new ATOM 0 HA SER A 17 6.940 2.337 6.264 1.00 0.00 H new ATOM 0 HB2 SER A 17 8.330 3.443 4.560 1.00 0.00 H new ATOM 0 HB3 SER A 17 9.192 2.109 5.299 1.00 0.00 H new ATOM 0 HG SER A 17 8.871 0.857 3.471 1.00 0.00 H new ATOM 211 N CYS A 18 5.156 1.283 3.889 1.00 0.00 N ATOM 212 CA CYS A 18 4.002 1.547 3.050 1.00 0.00 C ATOM 213 C CYS A 18 2.734 1.634 3.889 1.00 0.00 C ATOM 214 O CYS A 18 2.340 0.673 4.549 1.00 0.00 O ATOM 215 CB CYS A 18 3.874 0.467 1.974 1.00 0.00 C ATOM 216 SG CYS A 18 5.319 0.384 0.866 1.00 0.00 S ATOM 0 H CYS A 18 5.367 0.294 4.021 1.00 0.00 H new ATOM 0 HA CYS A 18 4.142 2.509 2.557 1.00 0.00 H new ATOM 0 HB2 CYS A 18 3.737 -0.502 2.455 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.980 0.658 1.381 1.00 0.00 H new ATOM 221 N SER A 19 2.102 2.797 3.862 1.00 0.00 N ATOM 222 CA SER A 19 0.885 3.027 4.612 1.00 0.00 C ATOM 223 C SER A 19 -0.330 2.529 3.836 1.00 0.00 C ATOM 224 O SER A 19 -0.374 2.608 2.596 1.00 0.00 O ATOM 225 CB SER A 19 0.747 4.513 4.948 1.00 0.00 C ATOM 226 OG SER A 19 0.927 5.317 3.796 1.00 0.00 O ATOM 0 H SER A 19 2.419 3.602 3.322 1.00 0.00 H new ATOM 0 HA SER A 19 0.938 2.465 5.545 1.00 0.00 H new ATOM 0 HB2 SER A 19 -0.237 4.702 5.376 1.00 0.00 H new ATOM 0 HB3 SER A 19 1.482 4.787 5.705 1.00 0.00 H new ATOM 0 HG SER A 19 0.059 5.661 3.498 1.00 0.00 H new ATOM 232 N CYS A 20 -1.301 2.003 4.580 1.00 0.00 N ATOM 233 CA CYS A 20 -2.532 1.468 4.013 1.00 0.00 C ATOM 234 C CYS A 20 -3.485 2.568 3.555 1.00 0.00 C ATOM 235 O CYS A 20 -4.561 2.746 4.124 1.00 0.00 O ATOM 236 CB CYS A 20 -3.237 0.566 5.028 1.00 0.00 C ATOM 237 SG CYS A 20 -2.463 -1.069 5.236 1.00 0.00 S ATOM 0 H CYS A 20 -1.254 1.937 5.597 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.251 0.886 3.135 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.258 1.071 5.994 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.273 0.429 4.718 1.00 0.00 H new ATOM 242 N ASN A 21 -3.104 3.282 2.511 1.00 0.00 N ATOM 243 CA ASN A 21 -3.946 4.336 1.965 1.00 0.00 C ATOM 244 C ASN A 21 -4.887 3.731 0.938 1.00 0.00 C ATOM 245 O ASN A 21 -4.759 3.988 -0.256 1.00 0.00 O ATOM 246 CB ASN A 21 -3.104 5.446 1.328 1.00 0.00 C ATOM 247 CG ASN A 21 -2.460 6.354 2.357 1.00 0.00 C ATOM 248 OD1 ASN A 21 -1.672 5.912 3.192 1.00 0.00 O ATOM 249 ND2 ASN A 21 -2.789 7.636 2.304 1.00 0.00 N ATOM 0 H ASN A 21 -2.218 3.153 2.023 1.00 0.00 H new ATOM 0 HA ASN A 21 -4.520 4.786 2.775 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -2.328 4.997 0.708 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -3.735 6.041 0.668 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -2.385 8.294 2.970 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -3.446 7.965 1.597 1.00 0.00 H new ATOM 256 N TYR A 22 -5.804 2.894 1.444 1.00 0.00 N ATOM 257 CA TYR A 22 -6.793 2.167 0.637 1.00 0.00 C ATOM 258 C TYR A 22 -7.198 2.904 -0.634 1.00 0.00 C ATOM 259 O TYR A 22 -7.442 4.111 -0.627 1.00 0.00 O ATOM 260 CB TYR A 22 -8.043 1.863 1.469 1.00 0.00 C ATOM 261 CG TYR A 22 -7.890 0.691 2.418 1.00 0.00 C ATOM 262 CD1 TYR A 22 -6.834 0.627 3.317 1.00 0.00 C ATOM 263 CD2 TYR A 22 -8.805 -0.353 2.408 1.00 0.00 C ATOM 264 CE1 TYR A 22 -6.695 -0.444 4.179 1.00 0.00 C ATOM 265 CE2 TYR A 22 -8.673 -1.427 3.267 1.00 0.00 C ATOM 266 CZ TYR A 22 -7.615 -1.468 4.149 1.00 0.00 C ATOM 267 OH TYR A 22 -7.479 -2.534 5.004 1.00 0.00 O ATOM 0 H TYR A 22 -5.880 2.700 2.443 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.308 1.240 0.330 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -8.306 2.750 2.045 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -8.875 1.663 0.794 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -6.109 1.427 3.343 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -9.634 -0.325 1.717 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -5.868 -0.478 4.873 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -9.395 -2.230 3.247 1.00 0.00 H new ATOM 0 HH TYR A 22 -6.942 -3.232 4.574 1.00 0.00 H new ATOM 277 N PRO A 23 -7.264 2.169 -1.753 1.00 0.00 N ATOM 278 CA PRO A 23 -6.985 0.729 -1.784 1.00 0.00 C ATOM 279 C PRO A 23 -5.495 0.359 -1.892 1.00 0.00 C ATOM 280 O PRO A 23 -5.076 -0.701 -1.410 1.00 0.00 O ATOM 281 CB PRO A 23 -7.733 0.280 -3.037 1.00 0.00 C ATOM 282 CG PRO A 23 -7.688 1.457 -3.954 1.00 0.00 C ATOM 283 CD PRO A 23 -7.638 2.688 -3.081 1.00 0.00 C ATOM 0 HA PRO A 23 -7.293 0.251 -0.854 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -7.259 -0.591 -3.489 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -8.760 -0.001 -2.805 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -6.814 1.408 -4.604 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -8.565 1.477 -4.601 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -6.907 3.408 -3.448 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -8.601 3.197 -3.054 1.00 0.00 H new ATOM 291 N ILE A 24 -4.711 1.208 -2.546 1.00 0.00 N ATOM 292 CA ILE A 24 -3.286 0.943 -2.751 1.00 0.00 C ATOM 293 C ILE A 24 -2.419 1.461 -1.607 1.00 0.00 C ATOM 294 O ILE A 24 -2.765 2.420 -0.931 1.00 0.00 O ATOM 295 CB ILE A 24 -2.766 1.549 -4.085 1.00 0.00 C ATOM 296 CG1 ILE A 24 -2.693 3.088 -4.028 1.00 0.00 C ATOM 297 CG2 ILE A 24 -3.638 1.099 -5.249 1.00 0.00 C ATOM 298 CD1 ILE A 24 -4.039 3.790 -4.026 1.00 0.00 C ATOM 0 H ILE A 24 -5.036 2.089 -2.945 1.00 0.00 H new ATOM 0 HA ILE A 24 -3.201 -0.143 -2.789 1.00 0.00 H new ATOM 0 HB ILE A 24 -1.752 1.180 -4.239 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -2.146 3.379 -3.131 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -2.116 3.442 -4.882 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -3.260 1.532 -6.175 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -3.616 0.012 -5.321 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -4.663 1.431 -5.085 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -3.887 4.869 -3.984 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -4.584 3.535 -4.935 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -4.614 3.471 -3.157 1.00 0.00 H new ATOM 310 N CYS A 25 -1.281 0.822 -1.404 1.00 0.00 N ATOM 311 CA CYS A 25 -0.358 1.231 -0.355 1.00 0.00 C ATOM 312 C CYS A 25 0.618 2.267 -0.897 1.00 0.00 C ATOM 313 O CYS A 25 0.953 2.246 -2.083 1.00 0.00 O ATOM 314 CB CYS A 25 0.404 0.024 0.184 1.00 0.00 C ATOM 315 SG CYS A 25 -0.654 -1.216 0.988 1.00 0.00 S ATOM 0 H CYS A 25 -0.972 0.018 -1.950 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.929 1.673 0.461 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.942 -0.450 -0.637 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.151 0.368 0.899 1.00 0.00 H new ATOM 320 N VAL A 26 1.074 3.175 -0.042 1.00 0.00 N ATOM 321 CA VAL A 26 2.018 4.209 -0.469 1.00 0.00 C ATOM 322 C VAL A 26 3.167 4.343 0.524 1.00 0.00 C ATOM 323 O VAL A 26 2.982 4.150 1.719 1.00 0.00 O ATOM 324 CB VAL A 26 1.340 5.588 -0.657 1.00 0.00 C ATOM 325 CG1 VAL A 26 0.349 5.554 -1.812 1.00 0.00 C ATOM 326 CG2 VAL A 26 0.651 6.038 0.622 1.00 0.00 C ATOM 0 H VAL A 26 0.811 3.219 0.942 1.00 0.00 H new ATOM 0 HA VAL A 26 2.405 3.889 -1.436 1.00 0.00 H new ATOM 0 HB VAL A 26 2.120 6.311 -0.896 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -0.114 6.535 -1.923 1.00 0.00 H new ATOM 0 HG12 VAL A 26 0.872 5.293 -2.732 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -0.421 4.810 -1.609 1.00 0.00 H new ATOM 0 HG21 VAL A 26 0.183 7.009 0.461 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -0.111 5.310 0.900 1.00 0.00 H new ATOM 0 HG23 VAL A 26 1.386 6.118 1.423 1.00 0.00 H new ATOM 336 N LYS A 27 4.353 4.663 0.025 1.00 0.00 N ATOM 337 CA LYS A 27 5.521 4.811 0.878 1.00 0.00 C ATOM 338 C LYS A 27 6.358 6.001 0.443 1.00 0.00 C ATOM 339 O LYS A 27 6.476 6.275 -0.755 1.00 0.00 O ATOM 340 CB LYS A 27 6.389 3.552 0.838 1.00 0.00 C ATOM 341 CG LYS A 27 6.916 3.206 -0.550 1.00 0.00 C ATOM 342 CD LYS A 27 7.971 2.106 -0.509 1.00 0.00 C ATOM 343 CE LYS A 27 9.367 2.649 -0.213 1.00 0.00 C ATOM 344 NZ LYS A 27 9.536 3.076 1.204 1.00 0.00 N ATOM 0 H LYS A 27 4.530 4.825 -0.966 1.00 0.00 H new ATOM 0 HA LYS A 27 5.164 4.971 1.896 1.00 0.00 H new ATOM 0 HB2 LYS A 27 7.234 3.684 1.514 1.00 0.00 H new ATOM 0 HB3 LYS A 27 5.808 2.710 1.215 1.00 0.00 H new ATOM 0 HG2 LYS A 27 6.087 2.888 -1.182 1.00 0.00 H new ATOM 0 HG3 LYS A 27 7.342 4.099 -1.008 1.00 0.00 H new ATOM 0 HD2 LYS A 27 7.700 1.374 0.252 1.00 0.00 H new ATOM 0 HD3 LYS A 27 7.983 1.582 -1.465 1.00 0.00 H new ATOM 0 HE2 LYS A 27 10.106 1.883 -0.447 1.00 0.00 H new ATOM 0 HE3 LYS A 27 9.568 3.496 -0.869 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 10.548 3.094 1.443 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 9.133 4.026 1.331 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 9.045 2.406 1.829 1.00 0.00 H new ATOM 358 N ASP A 28 6.951 6.675 1.429 1.00 0.00 N ATOM 359 CA ASP A 28 7.826 7.836 1.211 1.00 0.00 C ATOM 360 C ASP A 28 7.055 9.002 0.598 1.00 0.00 C ATOM 361 O ASP A 28 6.760 9.992 1.266 1.00 0.00 O ATOM 362 CB ASP A 28 9.015 7.460 0.307 1.00 0.00 C ATOM 363 CG ASP A 28 9.760 6.212 0.766 1.00 0.00 C ATOM 364 OD1 ASP A 28 9.418 5.652 1.831 1.00 0.00 O ATOM 365 OD2 ASP A 28 10.675 5.767 0.049 1.00 0.00 O ATOM 0 H ASP A 28 6.839 6.431 2.413 1.00 0.00 H new ATOM 0 HA ASP A 28 8.206 8.149 2.184 1.00 0.00 H new ATOM 0 HB2 ASP A 28 8.653 7.304 -0.709 1.00 0.00 H new ATOM 0 HB3 ASP A 28 9.712 8.297 0.272 1.00 0.00 H new