USER MOD reduce.3.24.130724 H: found=0, std=0, add=173, rem=0, adj=8 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 Set 1.1: A 17 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 27 LYS NZ :NH3+ -175:sc= -1.12 (180deg=-1.43!) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.209 (180deg=-0.209) 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= -0.067 K(o=-0.067,f=-0.96) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 21 ASN :FLIP amide:sc= -0.188 F(o=-1.6,f=-0.19) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 6.206 9.269 -0.405 1.00 0.00 N ATOM 2 CA GLY A 1 5.460 10.111 -1.326 1.00 0.00 C ATOM 3 C GLY A 1 5.323 9.499 -2.709 1.00 0.00 C ATOM 4 O GLY A 1 5.118 10.210 -3.690 1.00 0.00 O ATOM 0 H2 GLY A 1 6.267 9.737 0.522 1.00 0.00 H new ATOM 0 HA2 GLY A 1 4.467 10.297 -0.917 1.00 0.00 H new ATOM 0 HA3 GLY A 1 5.957 11.078 -1.410 1.00 0.00 H new ATOM 8 N SER A 2 5.436 8.181 -2.787 1.00 0.00 N ATOM 9 CA SER A 2 5.330 7.473 -4.052 1.00 0.00 C ATOM 10 C SER A 2 4.467 6.226 -3.889 1.00 0.00 C ATOM 11 O SER A 2 4.337 5.691 -2.787 1.00 0.00 O ATOM 12 CB SER A 2 6.723 7.085 -4.552 1.00 0.00 C ATOM 13 OG SER A 2 7.580 8.213 -4.602 1.00 0.00 O ATOM 0 H SER A 2 5.602 7.577 -1.982 1.00 0.00 H new ATOM 0 HA SER A 2 4.860 8.130 -4.784 1.00 0.00 H new ATOM 0 HB2 SER A 2 7.151 6.328 -3.895 1.00 0.00 H new ATOM 0 HB3 SER A 2 6.646 6.639 -5.544 1.00 0.00 H new ATOM 0 HG SER A 2 8.464 7.938 -4.923 1.00 0.00 H new ATOM 19 N LEU A 3 3.874 5.769 -4.981 1.00 0.00 N ATOM 20 CA LEU A 3 3.030 4.584 -4.946 1.00 0.00 C ATOM 21 C LEU A 3 3.890 3.327 -4.859 1.00 0.00 C ATOM 22 O LEU A 3 4.787 3.127 -5.674 1.00 0.00 O ATOM 23 CB LEU A 3 2.139 4.522 -6.189 1.00 0.00 C ATOM 24 CG LEU A 3 1.148 5.677 -6.344 1.00 0.00 C ATOM 25 CD1 LEU A 3 0.387 5.554 -7.654 1.00 0.00 C ATOM 26 CD2 LEU A 3 0.182 5.713 -5.169 1.00 0.00 C ATOM 0 H LEU A 3 3.961 6.200 -5.901 1.00 0.00 H new ATOM 0 HA LEU A 3 2.394 4.641 -4.063 1.00 0.00 H new ATOM 0 HB2 LEU A 3 2.778 4.493 -7.072 1.00 0.00 H new ATOM 0 HB3 LEU A 3 1.580 3.586 -6.168 1.00 0.00 H new ATOM 0 HG LEU A 3 1.709 6.611 -6.357 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -0.313 6.384 -7.747 1.00 0.00 H new ATOM 0 HD12 LEU A 3 1.090 5.577 -8.487 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -0.162 4.613 -7.669 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -0.515 6.541 -5.297 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -0.372 4.775 -5.125 1.00 0.00 H new ATOM 0 HD23 LEU A 3 0.741 5.848 -4.243 1.00 0.00 H new ATOM 38 N CYS A 4 3.611 2.487 -3.869 1.00 0.00 N ATOM 39 CA CYS A 4 4.364 1.249 -3.679 1.00 0.00 C ATOM 40 C CYS A 4 4.018 0.231 -4.758 1.00 0.00 C ATOM 41 O CYS A 4 4.779 -0.697 -5.018 1.00 0.00 O ATOM 42 CB CYS A 4 4.067 0.643 -2.305 1.00 0.00 C ATOM 43 SG CYS A 4 4.358 1.776 -0.912 1.00 0.00 S ATOM 0 H CYS A 4 2.870 2.639 -3.185 1.00 0.00 H new ATOM 0 HA CYS A 4 5.424 1.495 -3.746 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.028 0.316 -2.282 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.684 -0.246 -2.171 1.00 0.00 H new ATOM 48 N GLY A 5 2.845 0.399 -5.357 1.00 0.00 N ATOM 49 CA GLY A 5 2.393 -0.528 -6.376 1.00 0.00 C ATOM 50 C GLY A 5 1.849 -1.791 -5.748 1.00 0.00 C ATOM 51 O GLY A 5 1.735 -2.827 -6.396 1.00 0.00 O ATOM 0 H GLY A 5 2.199 1.162 -5.155 1.00 0.00 H new ATOM 0 HA2 GLY A 5 1.621 -0.058 -6.986 1.00 0.00 H new ATOM 0 HA3 GLY A 5 3.220 -0.774 -7.043 1.00 0.00 H new ATOM 55 N ASP A 6 1.504 -1.677 -4.474 1.00 0.00 N ATOM 56 CA ASP A 6 0.957 -2.782 -3.704 1.00 0.00 C ATOM 57 C ASP A 6 -0.386 -2.354 -3.127 1.00 0.00 C ATOM 58 O ASP A 6 -0.605 -1.159 -2.888 1.00 0.00 O ATOM 59 CB ASP A 6 1.924 -3.175 -2.582 1.00 0.00 C ATOM 60 CG ASP A 6 1.591 -4.514 -1.946 1.00 0.00 C ATOM 61 OD1 ASP A 6 0.635 -5.176 -2.401 1.00 0.00 O ATOM 62 OD2 ASP A 6 2.298 -4.904 -0.991 1.00 0.00 O ATOM 0 H ASP A 6 1.596 -0.811 -3.944 1.00 0.00 H new ATOM 0 HA ASP A 6 0.818 -3.651 -4.348 1.00 0.00 H new ATOM 0 HB2 ASP A 6 2.938 -3.212 -2.981 1.00 0.00 H new ATOM 0 HB3 ASP A 6 1.912 -2.402 -1.814 1.00 0.00 H new ATOM 67 N THR A 7 -1.282 -3.309 -2.928 1.00 0.00 N ATOM 68 CA THR A 7 -2.606 -3.016 -2.401 1.00 0.00 C ATOM 69 C THR A 7 -2.786 -3.530 -0.977 1.00 0.00 C ATOM 70 O THR A 7 -2.391 -4.646 -0.648 1.00 0.00 O ATOM 71 CB THR A 7 -3.704 -3.617 -3.288 1.00 0.00 C ATOM 72 OG1 THR A 7 -3.484 -5.025 -3.454 1.00 0.00 O ATOM 73 CG2 THR A 7 -3.739 -2.940 -4.649 1.00 0.00 C ATOM 0 H THR A 7 -1.115 -4.296 -3.124 1.00 0.00 H new ATOM 0 HA THR A 7 -2.695 -1.930 -2.394 1.00 0.00 H new ATOM 0 HB THR A 7 -4.663 -3.453 -2.797 1.00 0.00 H new ATOM 0 HG1 THR A 7 -4.190 -5.402 -4.020 1.00 0.00 H new ATOM 0 HG21 THR A 7 -4.526 -3.386 -5.257 1.00 0.00 H new ATOM 0 HG22 THR A 7 -3.938 -1.876 -4.521 1.00 0.00 H new ATOM 0 HG23 THR A 7 -2.778 -3.072 -5.146 1.00 0.00 H new ATOM 81 N CYS A 8 -3.397 -2.708 -0.141 1.00 0.00 N ATOM 82 CA CYS A 8 -3.639 -3.070 1.251 1.00 0.00 C ATOM 83 C CYS A 8 -5.086 -3.505 1.455 1.00 0.00 C ATOM 84 O CYS A 8 -5.423 -4.124 2.460 1.00 0.00 O ATOM 85 CB CYS A 8 -3.299 -1.892 2.173 1.00 0.00 C ATOM 86 SG CYS A 8 -3.528 -2.224 3.953 1.00 0.00 S ATOM 0 H CYS A 8 -3.737 -1.782 -0.400 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.993 -3.911 1.504 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.262 -1.602 2.002 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.918 -1.040 1.894 1.00 0.00 H new ATOM 91 N PHE A 9 -5.942 -3.163 0.497 1.00 0.00 N ATOM 92 CA PHE A 9 -7.359 -3.500 0.578 1.00 0.00 C ATOM 93 C PHE A 9 -7.579 -5.015 0.603 1.00 0.00 C ATOM 94 O PHE A 9 -8.572 -5.490 1.143 1.00 0.00 O ATOM 95 CB PHE A 9 -8.136 -2.845 -0.578 1.00 0.00 C ATOM 96 CG PHE A 9 -8.098 -3.585 -1.889 1.00 0.00 C ATOM 97 CD1 PHE A 9 -8.983 -4.622 -2.152 1.00 0.00 C ATOM 98 CD2 PHE A 9 -7.194 -3.222 -2.867 1.00 0.00 C ATOM 99 CE1 PHE A 9 -8.956 -5.284 -3.363 1.00 0.00 C ATOM 100 CE2 PHE A 9 -7.164 -3.878 -4.083 1.00 0.00 C ATOM 101 CZ PHE A 9 -8.044 -4.911 -4.331 1.00 0.00 C ATOM 0 H PHE A 9 -5.678 -2.652 -0.346 1.00 0.00 H new ATOM 0 HA PHE A 9 -7.743 -3.104 1.518 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -9.177 -2.733 -0.275 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -7.740 -1.842 -0.736 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -9.701 -4.914 -1.400 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -6.501 -2.415 -2.679 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -9.647 -6.092 -3.553 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -6.452 -3.582 -4.839 1.00 0.00 H new ATOM 0 HZ PHE A 9 -8.020 -5.427 -5.280 1.00 0.00 H new ATOM 111 N VAL A 10 -6.653 -5.763 0.007 1.00 0.00 N ATOM 112 CA VAL A 10 -6.761 -7.218 -0.035 1.00 0.00 C ATOM 113 C VAL A 10 -6.564 -7.820 1.353 1.00 0.00 C ATOM 114 O VAL A 10 -7.439 -8.508 1.875 1.00 0.00 O ATOM 115 CB VAL A 10 -5.729 -7.834 -1.005 1.00 0.00 C ATOM 116 CG1 VAL A 10 -5.896 -9.344 -1.086 1.00 0.00 C ATOM 117 CG2 VAL A 10 -5.848 -7.208 -2.386 1.00 0.00 C ATOM 0 H VAL A 10 -5.823 -5.387 -0.451 1.00 0.00 H new ATOM 0 HA VAL A 10 -7.764 -7.452 -0.392 1.00 0.00 H new ATOM 0 HB VAL A 10 -4.733 -7.622 -0.617 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -5.158 -9.755 -1.775 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -5.751 -9.780 -0.097 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -6.898 -9.581 -1.444 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -5.112 -7.656 -3.053 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -6.849 -7.383 -2.780 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -5.668 -6.135 -2.316 1.00 0.00 H new ATOM 127 N LEU A 11 -5.411 -7.549 1.944 1.00 0.00 N ATOM 128 CA LEU A 11 -5.092 -8.052 3.273 1.00 0.00 C ATOM 129 C LEU A 11 -4.102 -7.111 3.946 1.00 0.00 C ATOM 130 O LEU A 11 -4.329 -6.632 5.055 1.00 0.00 O ATOM 131 CB LEU A 11 -4.512 -9.475 3.172 1.00 0.00 C ATOM 132 CG LEU A 11 -4.578 -10.332 4.448 1.00 0.00 C ATOM 133 CD1 LEU A 11 -3.570 -9.865 5.489 1.00 0.00 C ATOM 134 CD2 LEU A 11 -5.986 -10.315 5.028 1.00 0.00 C ATOM 0 H LEU A 11 -4.676 -6.981 1.523 1.00 0.00 H new ATOM 0 HA LEU A 11 -5.999 -8.096 3.875 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -5.039 -10.003 2.378 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -3.469 -9.398 2.866 1.00 0.00 H new ATOM 0 HG LEU A 11 -4.321 -11.355 4.173 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -3.646 -10.494 6.376 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -2.563 -9.937 5.078 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -3.779 -8.830 5.759 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -6.015 -10.926 5.930 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -6.266 -9.291 5.274 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -6.686 -10.716 4.295 1.00 0.00 H new ATOM 146 N GLY A 12 -3.001 -6.862 3.256 1.00 0.00 N ATOM 147 CA GLY A 12 -1.969 -5.991 3.770 1.00 0.00 C ATOM 148 C GLY A 12 -0.792 -5.934 2.826 1.00 0.00 C ATOM 149 O GLY A 12 -0.443 -6.943 2.214 1.00 0.00 O ATOM 0 H GLY A 12 -2.803 -7.255 2.336 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -2.372 -4.989 3.915 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.640 -6.347 4.746 1.00 0.00 H new ATOM 153 N CYS A 13 -0.197 -4.761 2.689 1.00 0.00 N ATOM 154 CA CYS A 13 0.940 -4.582 1.796 1.00 0.00 C ATOM 155 C CYS A 13 2.193 -5.249 2.352 1.00 0.00 C ATOM 156 O CYS A 13 2.378 -5.340 3.568 1.00 0.00 O ATOM 157 CB CYS A 13 1.178 -3.098 1.533 1.00 0.00 C ATOM 158 SG CYS A 13 -0.166 -2.320 0.580 1.00 0.00 S ATOM 0 H CYS A 13 -0.481 -3.916 3.185 1.00 0.00 H new ATOM 0 HA CYS A 13 0.708 -5.067 0.848 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.289 -2.579 2.485 1.00 0.00 H new ATOM 0 HB3 CYS A 13 2.117 -2.976 0.993 1.00 0.00 H new ATOM 163 N ASN A 14 3.031 -5.735 1.445 1.00 0.00 N ATOM 164 CA ASN A 14 4.263 -6.425 1.805 1.00 0.00 C ATOM 165 C ASN A 14 5.217 -5.513 2.575 1.00 0.00 C ATOM 166 O ASN A 14 5.675 -5.861 3.664 1.00 0.00 O ATOM 167 CB ASN A 14 4.944 -6.964 0.541 1.00 0.00 C ATOM 168 CG ASN A 14 6.138 -7.856 0.837 1.00 0.00 C ATOM 169 OD1 ASN A 14 7.169 -7.406 1.330 1.00 0.00 O ATOM 170 ND2 ASN A 14 6.004 -9.139 0.531 1.00 0.00 N ATOM 0 H ASN A 14 2.876 -5.662 0.440 1.00 0.00 H new ATOM 0 HA ASN A 14 4.005 -7.256 2.461 1.00 0.00 H new ATOM 0 HB2 ASN A 14 4.216 -7.525 -0.045 1.00 0.00 H new ATOM 0 HB3 ASN A 14 5.269 -6.125 -0.074 1.00 0.00 H new ATOM 0 HD21 ASN A 14 6.772 -9.787 0.704 1.00 0.00 H new ATOM 0 HD22 ASN A 14 5.133 -9.478 0.123 1.00 0.00 H new ATOM 177 N ASP A 15 5.513 -4.346 2.012 1.00 0.00 N ATOM 178 CA ASP A 15 6.414 -3.402 2.666 1.00 0.00 C ATOM 179 C ASP A 15 5.743 -2.785 3.888 1.00 0.00 C ATOM 180 O ASP A 15 4.658 -2.211 3.791 1.00 0.00 O ATOM 181 CB ASP A 15 6.852 -2.298 1.705 1.00 0.00 C ATOM 182 CG ASP A 15 7.886 -1.378 2.327 1.00 0.00 C ATOM 183 OD1 ASP A 15 9.043 -1.799 2.508 1.00 0.00 O ATOM 184 OD2 ASP A 15 7.548 -0.227 2.648 1.00 0.00 O ATOM 0 H ASP A 15 5.147 -4.033 1.113 1.00 0.00 H new ATOM 0 HA ASP A 15 7.299 -3.954 2.982 1.00 0.00 H new ATOM 0 HB2 ASP A 15 7.264 -2.747 0.801 1.00 0.00 H new ATOM 0 HB3 ASP A 15 5.982 -1.714 1.403 1.00 0.00 H new ATOM 189 N SER A 16 6.390 -2.923 5.035 1.00 0.00 N ATOM 190 CA SER A 16 5.862 -2.406 6.292 1.00 0.00 C ATOM 191 C SER A 16 5.916 -0.880 6.366 1.00 0.00 C ATOM 192 O SER A 16 5.258 -0.270 7.207 1.00 0.00 O ATOM 193 CB SER A 16 6.639 -3.014 7.456 1.00 0.00 C ATOM 194 OG SER A 16 6.735 -4.423 7.315 1.00 0.00 O ATOM 0 H SER A 16 7.291 -3.393 5.123 1.00 0.00 H new ATOM 0 HA SER A 16 4.811 -2.690 6.351 1.00 0.00 H new ATOM 0 HB2 SER A 16 7.638 -2.579 7.499 1.00 0.00 H new ATOM 0 HB3 SER A 16 6.144 -2.771 8.396 1.00 0.00 H new ATOM 0 HG SER A 16 7.238 -4.794 8.070 1.00 0.00 H new ATOM 200 N SER A 17 6.702 -0.265 5.497 1.00 0.00 N ATOM 201 CA SER A 17 6.832 1.185 5.489 1.00 0.00 C ATOM 202 C SER A 17 5.792 1.834 4.574 1.00 0.00 C ATOM 203 O SER A 17 5.684 3.059 4.514 1.00 0.00 O ATOM 204 CB SER A 17 8.239 1.583 5.057 1.00 0.00 C ATOM 205 OG SER A 17 9.217 0.860 5.786 1.00 0.00 O ATOM 0 H SER A 17 7.259 -0.745 4.790 1.00 0.00 H new ATOM 0 HA SER A 17 6.654 1.544 6.503 1.00 0.00 H new ATOM 0 HB2 SER A 17 8.363 1.395 3.990 1.00 0.00 H new ATOM 0 HB3 SER A 17 8.382 2.653 5.211 1.00 0.00 H new ATOM 0 HG SER A 17 10.111 1.131 5.491 1.00 0.00 H new ATOM 211 N CYS A 18 5.024 1.013 3.872 1.00 0.00 N ATOM 212 CA CYS A 18 3.998 1.523 2.977 1.00 0.00 C ATOM 213 C CYS A 18 2.701 1.735 3.739 1.00 0.00 C ATOM 214 O CYS A 18 2.183 0.815 4.371 1.00 0.00 O ATOM 215 CB CYS A 18 3.770 0.561 1.809 1.00 0.00 C ATOM 216 SG CYS A 18 5.092 0.577 0.553 1.00 0.00 S ATOM 0 H CYS A 18 5.092 -0.004 3.905 1.00 0.00 H new ATOM 0 HA CYS A 18 4.336 2.478 2.575 1.00 0.00 H new ATOM 0 HB2 CYS A 18 3.670 -0.451 2.201 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.825 0.811 1.327 1.00 0.00 H new ATOM 221 N SER A 19 2.177 2.949 3.677 1.00 0.00 N ATOM 222 CA SER A 19 0.941 3.270 4.361 1.00 0.00 C ATOM 223 C SER A 19 -0.241 2.738 3.569 1.00 0.00 C ATOM 224 O SER A 19 -0.256 2.809 2.337 1.00 0.00 O ATOM 225 CB SER A 19 0.809 4.774 4.547 1.00 0.00 C ATOM 226 OG SER A 19 2.072 5.362 4.811 1.00 0.00 O ATOM 0 H SER A 19 2.590 3.725 3.160 1.00 0.00 H new ATOM 0 HA SER A 19 0.954 2.800 5.344 1.00 0.00 H new ATOM 0 HB2 SER A 19 0.376 5.219 3.651 1.00 0.00 H new ATOM 0 HB3 SER A 19 0.126 4.985 5.370 1.00 0.00 H new ATOM 0 HG SER A 19 1.965 6.329 4.926 1.00 0.00 H new ATOM 232 N CYS A 20 -1.214 2.201 4.278 1.00 0.00 N ATOM 233 CA CYS A 20 -2.405 1.637 3.658 1.00 0.00 C ATOM 234 C CYS A 20 -3.348 2.716 3.139 1.00 0.00 C ATOM 235 O CYS A 20 -4.429 2.939 3.686 1.00 0.00 O ATOM 236 CB CYS A 20 -3.134 0.708 4.630 1.00 0.00 C ATOM 237 SG CYS A 20 -2.297 -0.892 4.873 1.00 0.00 S ATOM 0 H CYS A 20 -1.205 2.141 5.296 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.074 1.055 2.798 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.232 1.208 5.594 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.144 0.528 4.260 1.00 0.00 H new ATOM 242 N ASN A 21 -2.942 3.361 2.058 1.00 0.00 N ATOM 243 CA ASN A 21 -3.748 4.390 1.426 1.00 0.00 C ATOM 244 C ASN A 21 -4.666 3.712 0.421 1.00 0.00 C ATOM 245 O ASN A 21 -4.429 3.770 -0.785 1.00 0.00 O ATOM 246 CB ASN A 21 -2.850 5.426 0.734 1.00 0.00 C ATOM 247 CG ASN A 21 -3.594 6.667 0.245 1.00 0.00 C ATOM 248 OD1 ASN A 21 -4.903 6.724 0.452 1.00 0.00 O flip ATOM 249 ND2 ASN A 21 -2.986 7.576 -0.314 1.00 0.00 N flip ATOM 0 H ASN A 21 -2.049 3.187 1.596 1.00 0.00 H new ATOM 0 HA ASN A 21 -4.340 4.920 2.172 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -2.068 5.734 1.428 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -2.356 4.954 -0.115 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -1.979 7.503 -0.459 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -3.488 8.404 -0.634 1.00 0.00 H new ATOM 256 N TYR A 22 -5.678 3.025 0.963 1.00 0.00 N ATOM 257 CA TYR A 22 -6.651 2.258 0.180 1.00 0.00 C ATOM 258 C TYR A 22 -6.984 2.916 -1.152 1.00 0.00 C ATOM 259 O TYR A 22 -7.157 4.132 -1.236 1.00 0.00 O ATOM 260 CB TYR A 22 -7.937 2.041 0.984 1.00 0.00 C ATOM 261 CG TYR A 22 -7.833 0.951 2.033 1.00 0.00 C ATOM 262 CD1 TYR A 22 -6.797 0.941 2.959 1.00 0.00 C ATOM 263 CD2 TYR A 22 -8.775 -0.067 2.096 1.00 0.00 C ATOM 264 CE1 TYR A 22 -6.702 -0.052 3.915 1.00 0.00 C ATOM 265 CE2 TYR A 22 -8.687 -1.064 3.049 1.00 0.00 C ATOM 266 CZ TYR A 22 -7.649 -1.052 3.956 1.00 0.00 C ATOM 267 OH TYR A 22 -7.556 -2.041 4.905 1.00 0.00 O ATOM 0 H TYR A 22 -5.845 2.986 1.968 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.185 1.297 -0.037 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -8.210 2.976 1.473 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -8.746 1.793 0.296 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -6.053 1.723 2.931 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -9.591 -0.080 1.388 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -5.890 -0.044 4.627 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -9.428 -1.849 3.083 1.00 0.00 H new ATOM 0 HH TYR A 22 -8.302 -2.668 4.798 1.00 0.00 H new ATOM 277 N PRO A 23 -7.061 2.109 -2.219 1.00 0.00 N ATOM 278 CA PRO A 23 -6.863 0.653 -2.146 1.00 0.00 C ATOM 279 C PRO A 23 -5.394 0.205 -2.068 1.00 0.00 C ATOM 280 O PRO A 23 -5.096 -0.867 -1.531 1.00 0.00 O ATOM 281 CB PRO A 23 -7.494 0.165 -3.449 1.00 0.00 C ATOM 282 CG PRO A 23 -7.311 1.293 -4.406 1.00 0.00 C ATOM 283 CD PRO A 23 -7.373 2.557 -3.589 1.00 0.00 C ATOM 0 HA PRO A 23 -7.300 0.247 -1.234 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -7.008 -0.742 -3.809 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -8.549 -0.071 -3.313 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -6.355 1.212 -4.924 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -8.089 1.285 -5.169 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -6.654 3.296 -3.941 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -8.358 3.020 -3.643 1.00 0.00 H new ATOM 291 N ILE A 24 -4.493 1.001 -2.626 1.00 0.00 N ATOM 292 CA ILE A 24 -3.067 0.664 -2.647 1.00 0.00 C ATOM 293 C ILE A 24 -2.320 1.181 -1.414 1.00 0.00 C ATOM 294 O ILE A 24 -2.919 1.514 -0.398 1.00 0.00 O ATOM 295 CB ILE A 24 -2.376 1.211 -3.928 1.00 0.00 C ATOM 296 CG1 ILE A 24 -2.323 2.754 -3.941 1.00 0.00 C ATOM 297 CG2 ILE A 24 -3.079 0.689 -5.174 1.00 0.00 C ATOM 298 CD1 ILE A 24 -3.648 3.437 -4.218 1.00 0.00 C ATOM 0 H ILE A 24 -4.720 1.889 -3.073 1.00 0.00 H new ATOM 0 HA ILE A 24 -3.019 -0.425 -2.642 1.00 0.00 H new ATOM 0 HB ILE A 24 -1.347 0.851 -3.925 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -1.948 3.098 -2.977 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -1.603 3.072 -4.695 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -2.584 1.081 -6.062 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -3.037 -0.400 -5.186 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -4.120 1.012 -5.167 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -3.509 4.518 -4.207 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -4.019 3.129 -5.196 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -4.370 3.156 -3.451 1.00 0.00 H new ATOM 310 N CYS A 25 -1.001 1.227 -1.525 1.00 0.00 N ATOM 311 CA CYS A 25 -0.142 1.702 -0.445 1.00 0.00 C ATOM 312 C CYS A 25 0.821 2.769 -0.951 1.00 0.00 C ATOM 313 O CYS A 25 1.275 2.716 -2.101 1.00 0.00 O ATOM 314 CB CYS A 25 0.644 0.554 0.181 1.00 0.00 C ATOM 315 SG CYS A 25 -0.320 -0.455 1.346 1.00 0.00 S ATOM 0 H CYS A 25 -0.495 0.938 -2.362 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.786 2.138 0.318 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.022 -0.089 -0.614 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.511 0.962 0.701 1.00 0.00 H new ATOM 320 N VAL A 26 1.129 3.734 -0.092 1.00 0.00 N ATOM 321 CA VAL A 26 2.039 4.817 -0.444 1.00 0.00 C ATOM 322 C VAL A 26 3.253 4.834 0.480 1.00 0.00 C ATOM 323 O VAL A 26 3.142 4.544 1.672 1.00 0.00 O ATOM 324 CB VAL A 26 1.341 6.196 -0.400 1.00 0.00 C ATOM 325 CG1 VAL A 26 0.269 6.288 -1.473 1.00 0.00 C ATOM 326 CG2 VAL A 26 0.745 6.463 0.976 1.00 0.00 C ATOM 0 H VAL A 26 0.760 3.788 0.857 1.00 0.00 H new ATOM 0 HA VAL A 26 2.366 4.630 -1.467 1.00 0.00 H new ATOM 0 HB VAL A 26 2.093 6.960 -0.597 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -0.210 7.266 -1.425 1.00 0.00 H new ATOM 0 HG12 VAL A 26 0.724 6.154 -2.454 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -0.477 5.510 -1.310 1.00 0.00 H new ATOM 0 HG21 VAL A 26 0.260 7.439 0.979 1.00 0.00 H new ATOM 0 HG22 VAL A 26 0.011 5.692 1.210 1.00 0.00 H new ATOM 0 HG23 VAL A 26 1.537 6.449 1.725 1.00 0.00 H new ATOM 336 N LYS A 27 4.404 5.164 -0.081 1.00 0.00 N ATOM 337 CA LYS A 27 5.650 5.217 0.670 1.00 0.00 C ATOM 338 C LYS A 27 6.579 6.249 0.051 1.00 0.00 C ATOM 339 O LYS A 27 6.705 6.308 -1.172 1.00 0.00 O ATOM 340 CB LYS A 27 6.316 3.842 0.667 1.00 0.00 C ATOM 341 CG LYS A 27 7.651 3.795 1.382 1.00 0.00 C ATOM 342 CD LYS A 27 8.256 2.409 1.307 1.00 0.00 C ATOM 343 CE LYS A 27 9.588 2.337 2.029 1.00 0.00 C ATOM 344 NZ LYS A 27 9.997 0.928 2.277 1.00 0.00 N ATOM 0 H LYS A 27 4.503 5.403 -1.068 1.00 0.00 H new ATOM 0 HA LYS A 27 5.437 5.504 1.700 1.00 0.00 H new ATOM 0 HB2 LYS A 27 5.642 3.124 1.133 1.00 0.00 H new ATOM 0 HB3 LYS A 27 6.458 3.522 -0.365 1.00 0.00 H new ATOM 0 HG2 LYS A 27 8.333 4.518 0.935 1.00 0.00 H new ATOM 0 HG3 LYS A 27 7.520 4.083 2.425 1.00 0.00 H new ATOM 0 HD2 LYS A 27 7.566 1.687 1.744 1.00 0.00 H new ATOM 0 HD3 LYS A 27 8.393 2.128 0.263 1.00 0.00 H new ATOM 0 HE2 LYS A 27 10.352 2.840 1.436 1.00 0.00 H new ATOM 0 HE3 LYS A 27 9.518 2.869 2.978 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 10.868 0.914 2.846 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 9.240 0.432 2.790 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 10.169 0.451 1.369 1.00 0.00 H new ATOM 358 N ASP A 28 7.217 7.054 0.899 1.00 0.00 N ATOM 359 CA ASP A 28 8.146 8.096 0.449 1.00 0.00 C ATOM 360 C ASP A 28 7.496 8.998 -0.599 1.00 0.00 C ATOM 361 O ASP A 28 8.136 9.432 -1.556 1.00 0.00 O ATOM 362 CB ASP A 28 9.438 7.476 -0.104 1.00 0.00 C ATOM 363 CG ASP A 28 10.298 6.840 0.975 1.00 0.00 C ATOM 364 OD1 ASP A 28 9.815 5.909 1.657 1.00 0.00 O ATOM 365 OD2 ASP A 28 11.456 7.269 1.141 1.00 0.00 O ATOM 0 H ASP A 28 7.107 7.005 1.912 1.00 0.00 H new ATOM 0 HA ASP A 28 8.401 8.709 1.314 1.00 0.00 H new ATOM 0 HB2 ASP A 28 9.183 6.723 -0.849 1.00 0.00 H new ATOM 0 HB3 ASP A 28 10.015 8.247 -0.614 1.00 0.00 H new TER 370 ASP A 28