USER MOD reduce.3.24.130724 H: found=0, std=0, add=187, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 183 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 Set 1.1: A 1 GLU N :NH3+ 139:sc= 1.3 (180deg=-0.43) USER MOD Set 1.2: A 5 CYS SG : rot 46:sc= -4.65! USER MOD Set 1.3: A 10 CYS SG : rot 142:sc= 0.491 USER MOD Set 1.4: A 19 HIS :FLIP no HD1:sc= -6.73 F(o=-20!,f=-18) USER MOD Set 1.5: A 20 MET CE :methyl 149:sc= -2.26! (180deg=-2.26!) USER MOD Set 1.6: A 22 HIS : no HD1:sc= -5.17! C(o=-18!,f=-27!) USER MOD Set 1.7: A 23 CYS SG : rot -169:sc= -1.31 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 9 HIS : no HD1:sc= -0.132 X(o=-0.13,f=0) USER MOD Single : A 12 THR OG1 : rot 100:sc= 0.0413 USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= -0.143 X(o=-0.14,f=-0.02) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 1.163 -3.175 3.859 1.00 0.00 N ATOM 2 CA GLU A 1 1.975 -3.047 2.620 1.00 0.00 C ATOM 3 C GLU A 1 1.087 -2.971 1.385 1.00 0.00 C ATOM 4 O GLU A 1 0.105 -3.703 1.263 1.00 0.00 O ATOM 5 CB GLU A 1 2.913 -4.251 2.524 1.00 0.00 C ATOM 6 CG GLU A 1 4.182 -4.101 3.348 1.00 0.00 C ATOM 7 CD GLU A 1 4.819 -5.434 3.686 1.00 0.00 C ATOM 8 OE1 GLU A 1 4.301 -6.129 4.585 1.00 0.00 O ATOM 9 OE2 GLU A 1 5.836 -5.784 3.051 1.00 0.00 O ATOM 0 H1 GLU A 1 1.612 -3.860 4.499 1.00 0.00 H new ATOM 0 H2 GLU A 1 1.101 -2.250 4.330 1.00 0.00 H new ATOM 0 H3 GLU A 1 0.207 -3.504 3.615 1.00 0.00 H new ATOM 0 HA GLU A 1 2.553 -2.124 2.665 1.00 0.00 H new ATOM 0 HB2 GLU A 1 2.380 -5.143 2.852 1.00 0.00 H new ATOM 0 HB3 GLU A 1 3.184 -4.408 1.480 1.00 0.00 H new ATOM 0 HG2 GLU A 1 4.898 -3.490 2.798 1.00 0.00 H new ATOM 0 HG3 GLU A 1 3.951 -3.569 4.271 1.00 0.00 H new ATOM 18 N VAL A 2 1.442 -2.075 0.474 1.00 0.00 N ATOM 19 CA VAL A 2 0.686 -1.888 -0.755 1.00 0.00 C ATOM 20 C VAL A 2 0.747 -3.132 -1.638 1.00 0.00 C ATOM 21 O VAL A 2 -0.189 -3.425 -2.381 1.00 0.00 O ATOM 22 CB VAL A 2 1.210 -0.672 -1.544 1.00 0.00 C ATOM 23 CG1 VAL A 2 2.593 -0.950 -2.115 1.00 0.00 C ATOM 24 CG2 VAL A 2 0.235 -0.287 -2.646 1.00 0.00 C ATOM 0 H VAL A 2 2.253 -1.464 0.565 1.00 0.00 H new ATOM 0 HA VAL A 2 -0.351 -1.710 -0.472 1.00 0.00 H new ATOM 0 HB VAL A 2 1.295 0.169 -0.856 1.00 0.00 H new ATOM 0 HG11 VAL A 2 2.941 -0.077 -2.667 1.00 0.00 H new ATOM 0 HG12 VAL A 2 3.286 -1.165 -1.302 1.00 0.00 H new ATOM 0 HG13 VAL A 2 2.544 -1.808 -2.786 1.00 0.00 H new ATOM 0 HG21 VAL A 2 0.623 0.573 -3.191 1.00 0.00 H new ATOM 0 HG22 VAL A 2 0.111 -1.125 -3.332 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -0.729 -0.033 -2.206 1.00 0.00 H new ATOM 34 N ARG A 3 1.857 -3.858 -1.551 1.00 0.00 N ATOM 35 CA ARG A 3 2.043 -5.068 -2.341 1.00 0.00 C ATOM 36 C ARG A 3 0.964 -6.099 -2.023 1.00 0.00 C ATOM 37 O ARG A 3 0.610 -6.921 -2.868 1.00 0.00 O ATOM 38 CB ARG A 3 3.427 -5.666 -2.081 1.00 0.00 C ATOM 39 CG ARG A 3 3.756 -6.851 -2.973 1.00 0.00 C ATOM 40 CD ARG A 3 5.257 -7.026 -3.137 1.00 0.00 C ATOM 41 NE ARG A 3 5.767 -6.309 -4.303 1.00 0.00 N ATOM 42 CZ ARG A 3 6.942 -6.564 -4.874 1.00 0.00 C ATOM 43 NH1 ARG A 3 7.730 -7.516 -4.391 1.00 0.00 N ATOM 44 NH2 ARG A 3 7.331 -5.864 -5.932 1.00 0.00 N ATOM 0 H ARG A 3 2.641 -3.628 -0.941 1.00 0.00 H new ATOM 0 HA ARG A 3 1.963 -4.798 -3.394 1.00 0.00 H new ATOM 0 HB2 ARG A 3 4.181 -4.892 -2.227 1.00 0.00 H new ATOM 0 HB3 ARG A 3 3.488 -5.979 -1.039 1.00 0.00 H new ATOM 0 HG2 ARG A 3 3.327 -7.758 -2.547 1.00 0.00 H new ATOM 0 HG3 ARG A 3 3.296 -6.710 -3.951 1.00 0.00 H new ATOM 0 HD2 ARG A 3 5.764 -6.668 -2.241 1.00 0.00 H new ATOM 0 HD3 ARG A 3 5.490 -8.086 -3.233 1.00 0.00 H new ATOM 0 HE ARG A 3 5.189 -5.570 -4.703 1.00 0.00 H new ATOM 0 HH11 ARG A 3 7.436 -8.057 -3.578 1.00 0.00 H new ATOM 0 HH12 ARG A 3 8.629 -7.707 -4.833 1.00 0.00 H new ATOM 0 HH21 ARG A 3 6.730 -5.131 -6.308 1.00 0.00 H new ATOM 0 HH22 ARG A 3 8.231 -6.059 -6.370 1.00 0.00 H new ATOM 58 N ALA A 4 0.446 -6.051 -0.800 1.00 0.00 N ATOM 59 CA ALA A 4 -0.591 -6.984 -0.375 1.00 0.00 C ATOM 60 C ALA A 4 -1.978 -6.348 -0.424 1.00 0.00 C ATOM 61 O ALA A 4 -2.971 -6.980 -0.063 1.00 0.00 O ATOM 62 CB ALA A 4 -0.294 -7.498 1.026 1.00 0.00 C ATOM 0 H ALA A 4 0.727 -5.377 -0.087 1.00 0.00 H new ATOM 0 HA ALA A 4 -0.588 -7.822 -1.072 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -1.076 -8.194 1.332 1.00 0.00 H new ATOM 0 HB2 ALA A 4 0.669 -8.009 1.029 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -0.262 -6.660 1.722 1.00 0.00 H new ATOM 68 N CYS A 5 -2.046 -5.098 -0.873 1.00 0.00 N ATOM 69 CA CYS A 5 -3.318 -4.393 -0.966 1.00 0.00 C ATOM 70 C CYS A 5 -4.133 -4.892 -2.153 1.00 0.00 C ATOM 71 O CYS A 5 -3.591 -5.485 -3.086 1.00 0.00 O ATOM 72 CB CYS A 5 -3.095 -2.888 -1.106 1.00 0.00 C ATOM 73 SG CYS A 5 -4.591 -1.900 -0.801 1.00 0.00 S ATOM 0 H CYS A 5 -1.238 -4.555 -1.177 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.869 -4.591 -0.047 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.316 -2.578 -0.409 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.727 -2.675 -2.110 1.00 0.00 H new ATOM 0 HG CYS A 5 -5.183 -2.330 0.273 1.00 0.00 H new ATOM 78 N SER A 6 -5.435 -4.635 -2.117 1.00 0.00 N ATOM 79 CA SER A 6 -6.324 -5.043 -3.196 1.00 0.00 C ATOM 80 C SER A 6 -7.054 -3.835 -3.780 1.00 0.00 C ATOM 81 O SER A 6 -8.094 -3.981 -4.423 1.00 0.00 O ATOM 82 CB SER A 6 -7.338 -6.071 -2.688 1.00 0.00 C ATOM 83 OG SER A 6 -7.672 -5.831 -1.332 1.00 0.00 O ATOM 0 H SER A 6 -5.898 -4.146 -1.351 1.00 0.00 H new ATOM 0 HA SER A 6 -5.721 -5.498 -3.982 1.00 0.00 H new ATOM 0 HB2 SER A 6 -8.239 -6.031 -3.300 1.00 0.00 H new ATOM 0 HB3 SER A 6 -6.926 -7.075 -2.792 1.00 0.00 H new ATOM 0 HG SER A 6 -8.322 -6.500 -1.032 1.00 0.00 H new ATOM 89 N LEU A 7 -6.506 -2.641 -3.552 1.00 0.00 N ATOM 90 CA LEU A 7 -7.115 -1.415 -4.059 1.00 0.00 C ATOM 91 C LEU A 7 -6.339 -0.864 -5.252 1.00 0.00 C ATOM 92 O LEU A 7 -5.114 -0.971 -5.310 1.00 0.00 O ATOM 93 CB LEU A 7 -7.182 -0.356 -2.956 1.00 0.00 C ATOM 94 CG LEU A 7 -8.041 -0.732 -1.745 1.00 0.00 C ATOM 95 CD1 LEU A 7 -7.335 -0.360 -0.448 1.00 0.00 C ATOM 96 CD2 LEU A 7 -9.401 -0.054 -1.828 1.00 0.00 C ATOM 0 H LEU A 7 -5.646 -2.499 -3.022 1.00 0.00 H new ATOM 0 HA LEU A 7 -8.125 -1.659 -4.387 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -6.169 -0.147 -2.612 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -7.570 0.568 -3.384 1.00 0.00 H new ATOM 0 HG LEU A 7 -8.192 -1.811 -1.752 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -7.962 -0.636 0.400 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -6.386 -0.892 -0.385 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -7.151 0.714 -0.429 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -9.999 -0.331 -0.960 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -9.268 1.028 -1.846 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -9.911 -0.372 -2.737 1.00 0.00 H new ATOM 108 N PRO A 8 -7.046 -0.255 -6.222 1.00 0.00 N ATOM 109 CA PRO A 8 -6.419 0.323 -7.411 1.00 0.00 C ATOM 110 C PRO A 8 -5.797 1.690 -7.132 1.00 0.00 C ATOM 111 O PRO A 8 -5.043 2.219 -7.948 1.00 0.00 O ATOM 112 CB PRO A 8 -7.590 0.457 -8.381 1.00 0.00 C ATOM 113 CG PRO A 8 -8.774 0.684 -7.506 1.00 0.00 C ATOM 114 CD PRO A 8 -8.512 -0.076 -6.230 1.00 0.00 C ATOM 0 HA PRO A 8 -5.598 -0.289 -7.786 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -7.441 1.288 -9.071 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -7.710 -0.442 -8.986 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -8.910 1.747 -7.304 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -9.686 0.332 -7.988 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -8.852 0.480 -5.356 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -9.032 -1.034 -6.221 1.00 0.00 H new ATOM 122 N HIS A 9 -6.118 2.255 -5.970 1.00 0.00 N ATOM 123 CA HIS A 9 -5.592 3.557 -5.577 1.00 0.00 C ATOM 124 C HIS A 9 -4.157 3.430 -5.089 1.00 0.00 C ATOM 125 O HIS A 9 -3.271 4.170 -5.517 1.00 0.00 O ATOM 126 CB HIS A 9 -6.451 4.164 -4.467 1.00 0.00 C ATOM 127 CG HIS A 9 -6.166 5.611 -4.216 1.00 0.00 C ATOM 128 ND1 HIS A 9 -7.026 6.625 -4.581 1.00 0.00 N ATOM 129 CD2 HIS A 9 -5.104 6.212 -3.630 1.00 0.00 C ATOM 130 CE1 HIS A 9 -6.505 7.788 -4.230 1.00 0.00 C ATOM 131 NE2 HIS A 9 -5.340 7.565 -3.651 1.00 0.00 N ATOM 0 H HIS A 9 -6.741 1.829 -5.284 1.00 0.00 H new ATOM 0 HA HIS A 9 -5.616 4.208 -6.451 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -7.503 4.049 -4.728 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -6.289 3.605 -3.546 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -4.234 5.720 -3.222 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -6.956 8.756 -4.390 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -4.716 8.281 -3.279 1.00 0.00 H new ATOM 140 N CYS A 10 -3.944 2.486 -4.184 1.00 0.00 N ATOM 141 CA CYS A 10 -2.625 2.247 -3.619 1.00 0.00 C ATOM 142 C CYS A 10 -1.690 1.642 -4.660 1.00 0.00 C ATOM 143 O CYS A 10 -0.472 1.804 -4.583 1.00 0.00 O ATOM 144 CB CYS A 10 -2.732 1.323 -2.404 1.00 0.00 C ATOM 145 SG CYS A 10 -4.185 1.638 -1.347 1.00 0.00 S ATOM 0 H CYS A 10 -4.673 1.870 -3.824 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.210 3.204 -3.302 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.766 0.290 -2.750 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.830 1.428 -1.802 1.00 0.00 H new ATOM 0 HG CYS A 10 -4.662 0.508 -0.917 1.00 0.00 H new ATOM 150 N ARG A 11 -2.267 0.947 -5.637 1.00 0.00 N ATOM 151 CA ARG A 11 -1.480 0.325 -6.695 1.00 0.00 C ATOM 152 C ARG A 11 -0.940 1.380 -7.654 1.00 0.00 C ATOM 153 O ARG A 11 -1.545 1.662 -8.689 1.00 0.00 O ATOM 154 CB ARG A 11 -2.327 -0.694 -7.459 1.00 0.00 C ATOM 155 CG ARG A 11 -1.568 -1.409 -8.566 1.00 0.00 C ATOM 156 CD ARG A 11 -2.477 -1.749 -9.735 1.00 0.00 C ATOM 157 NE ARG A 11 -2.026 -2.940 -10.451 1.00 0.00 N ATOM 158 CZ ARG A 11 -0.923 -2.984 -11.195 1.00 0.00 C ATOM 159 NH1 ARG A 11 -0.157 -1.908 -11.324 1.00 0.00 N ATOM 160 NH2 ARG A 11 -0.584 -4.108 -11.812 1.00 0.00 N ATOM 0 H ARG A 11 -3.273 0.801 -5.717 1.00 0.00 H new ATOM 0 HA ARG A 11 -0.637 -0.191 -6.236 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.711 -1.434 -6.757 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -3.190 -0.186 -7.891 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -0.749 -0.779 -8.912 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -1.123 -2.323 -8.172 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -3.492 -1.908 -9.371 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -2.514 -0.905 -10.423 1.00 0.00 H new ATOM 0 HE ARG A 11 -2.589 -3.787 -10.376 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -0.412 -1.041 -10.852 1.00 0.00 H new ATOM 0 HH12 ARG A 11 0.687 -1.948 -11.896 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -1.168 -4.938 -11.716 1.00 0.00 H new ATOM 0 HH22 ARG A 11 0.261 -4.142 -12.382 1.00 0.00 H new ATOM 174 N THR A 12 0.198 1.965 -7.299 1.00 0.00 N ATOM 175 CA THR A 12 0.820 2.996 -8.121 1.00 0.00 C ATOM 176 C THR A 12 2.345 2.898 -8.047 1.00 0.00 C ATOM 177 O THR A 12 2.960 2.129 -8.785 1.00 0.00 O ATOM 178 CB THR A 12 0.347 4.377 -7.663 1.00 0.00 C ATOM 179 OG1 THR A 12 -1.057 4.499 -7.805 1.00 0.00 O ATOM 180 CG2 THR A 12 0.988 5.517 -8.426 1.00 0.00 C ATOM 0 H THR A 12 0.710 1.742 -6.445 1.00 0.00 H new ATOM 0 HA THR A 12 0.523 2.846 -9.159 1.00 0.00 H new ATOM 0 HB THR A 12 0.646 4.451 -6.618 1.00 0.00 H new ATOM 0 HG1 THR A 12 -1.487 4.362 -6.935 1.00 0.00 H new ATOM 0 HG21 THR A 12 0.607 6.466 -8.050 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.069 5.481 -8.293 1.00 0.00 H new ATOM 0 HG23 THR A 12 0.750 5.425 -9.486 1.00 0.00 H new ATOM 188 N MET A 13 2.950 3.668 -7.143 1.00 0.00 N ATOM 189 CA MET A 13 4.395 3.649 -6.969 1.00 0.00 C ATOM 190 C MET A 13 4.766 2.820 -5.745 1.00 0.00 C ATOM 191 O MET A 13 5.848 2.978 -5.181 1.00 0.00 O ATOM 192 CB MET A 13 4.934 5.073 -6.821 1.00 0.00 C ATOM 193 CG MET A 13 5.233 5.751 -8.148 1.00 0.00 C ATOM 194 SD MET A 13 6.917 5.449 -8.718 1.00 0.00 S ATOM 195 CE MET A 13 7.686 7.024 -8.350 1.00 0.00 C ATOM 0 H MET A 13 2.459 4.311 -6.522 1.00 0.00 H new ATOM 0 HA MET A 13 4.845 3.196 -7.853 1.00 0.00 H new ATOM 0 HB2 MET A 13 4.208 5.672 -6.272 1.00 0.00 H new ATOM 0 HB3 MET A 13 5.844 5.048 -6.222 1.00 0.00 H new ATOM 0 HG2 MET A 13 4.529 5.395 -8.900 1.00 0.00 H new ATOM 0 HG3 MET A 13 5.075 6.825 -8.047 1.00 0.00 H new ATOM 0 HE1 MET A 13 8.734 6.995 -8.647 1.00 0.00 H new ATOM 0 HE2 MET A 13 7.175 7.815 -8.899 1.00 0.00 H new ATOM 0 HE3 MET A 13 7.617 7.222 -7.280 1.00 0.00 H new ATOM 205 N LYS A 14 3.848 1.942 -5.337 1.00 0.00 N ATOM 206 CA LYS A 14 4.053 1.080 -4.178 1.00 0.00 C ATOM 207 C LYS A 14 4.442 1.892 -2.947 1.00 0.00 C ATOM 208 O LYS A 14 5.229 1.442 -2.115 1.00 0.00 O ATOM 209 CB LYS A 14 5.112 0.008 -4.474 1.00 0.00 C ATOM 210 CG LYS A 14 6.537 0.537 -4.549 1.00 0.00 C ATOM 211 CD LYS A 14 7.553 -0.562 -4.279 1.00 0.00 C ATOM 212 CE LYS A 14 8.053 -0.517 -2.844 1.00 0.00 C ATOM 213 NZ LYS A 14 9.315 0.265 -2.720 1.00 0.00 N ATOM 0 H LYS A 14 2.948 1.811 -5.799 1.00 0.00 H new ATOM 0 HA LYS A 14 3.108 0.580 -3.966 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.062 -0.758 -3.700 1.00 0.00 H new ATOM 0 HB3 LYS A 14 4.867 -0.477 -5.419 1.00 0.00 H new ATOM 0 HG2 LYS A 14 6.716 0.965 -5.535 1.00 0.00 H new ATOM 0 HG3 LYS A 14 6.667 1.340 -3.824 1.00 0.00 H new ATOM 0 HD2 LYS A 14 7.101 -1.534 -4.478 1.00 0.00 H new ATOM 0 HD3 LYS A 14 8.395 -0.456 -4.963 1.00 0.00 H new ATOM 0 HE2 LYS A 14 7.288 -0.075 -2.207 1.00 0.00 H new ATOM 0 HE3 LYS A 14 8.219 -1.533 -2.485 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 9.623 0.272 -1.727 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 10.053 -0.172 -3.308 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 9.151 1.241 -3.038 1.00 0.00 H new ATOM 227 N ASN A 15 3.875 3.089 -2.834 1.00 0.00 N ATOM 228 CA ASN A 15 4.152 3.959 -1.699 1.00 0.00 C ATOM 229 C ASN A 15 3.557 3.374 -0.424 1.00 0.00 C ATOM 230 O ASN A 15 2.520 3.831 0.058 1.00 0.00 O ATOM 231 CB ASN A 15 3.586 5.358 -1.951 1.00 0.00 C ATOM 232 CG ASN A 15 4.636 6.322 -2.467 1.00 0.00 C ATOM 233 OD1 ASN A 15 4.481 6.914 -3.536 1.00 0.00 O ATOM 234 ND2 ASN A 15 5.714 6.486 -1.708 1.00 0.00 N ATOM 0 H ASN A 15 3.222 3.477 -3.514 1.00 0.00 H new ATOM 0 HA ASN A 15 5.233 4.035 -1.577 1.00 0.00 H new ATOM 0 HB2 ASN A 15 2.771 5.293 -2.672 1.00 0.00 H new ATOM 0 HB3 ASN A 15 3.162 5.748 -1.025 1.00 0.00 H new ATOM 0 HD21 ASN A 15 6.454 7.123 -2.004 1.00 0.00 H new ATOM 0 HD22 ASN A 15 5.802 5.975 -0.829 1.00 0.00 H new ATOM 241 N VAL A 16 4.217 2.351 0.112 1.00 0.00 N ATOM 242 CA VAL A 16 3.758 1.685 1.328 1.00 0.00 C ATOM 243 C VAL A 16 3.333 2.689 2.396 1.00 0.00 C ATOM 244 O VAL A 16 2.330 2.492 3.081 1.00 0.00 O ATOM 245 CB VAL A 16 4.846 0.767 1.912 1.00 0.00 C ATOM 246 CG1 VAL A 16 4.286 -0.070 3.052 1.00 0.00 C ATOM 247 CG2 VAL A 16 5.434 -0.124 0.827 1.00 0.00 C ATOM 0 H VAL A 16 5.076 1.963 -0.279 1.00 0.00 H new ATOM 0 HA VAL A 16 2.895 1.084 1.041 1.00 0.00 H new ATOM 0 HB VAL A 16 5.645 1.392 2.310 1.00 0.00 H new ATOM 0 HG11 VAL A 16 5.071 -0.712 3.451 1.00 0.00 H new ATOM 0 HG12 VAL A 16 3.919 0.588 3.840 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.466 -0.686 2.683 1.00 0.00 H new ATOM 0 HG21 VAL A 16 6.202 -0.766 1.260 1.00 0.00 H new ATOM 0 HG22 VAL A 16 4.646 -0.741 0.396 1.00 0.00 H new ATOM 0 HG23 VAL A 16 5.877 0.496 0.047 1.00 0.00 H new ATOM 257 N LEU A 17 4.099 3.767 2.534 1.00 0.00 N ATOM 258 CA LEU A 17 3.789 4.794 3.520 1.00 0.00 C ATOM 259 C LEU A 17 2.446 5.441 3.216 1.00 0.00 C ATOM 260 O LEU A 17 1.692 5.794 4.122 1.00 0.00 O ATOM 261 CB LEU A 17 4.890 5.856 3.550 1.00 0.00 C ATOM 262 CG LEU A 17 6.073 5.536 4.466 1.00 0.00 C ATOM 263 CD1 LEU A 17 7.358 6.124 3.903 1.00 0.00 C ATOM 264 CD2 LEU A 17 5.815 6.061 5.871 1.00 0.00 C ATOM 0 H LEU A 17 4.934 3.951 1.978 1.00 0.00 H new ATOM 0 HA LEU A 17 3.732 4.320 4.500 1.00 0.00 H new ATOM 0 HB2 LEU A 17 5.263 5.999 2.536 1.00 0.00 H new ATOM 0 HB3 LEU A 17 4.452 6.803 3.865 1.00 0.00 H new ATOM 0 HG LEU A 17 6.186 4.453 4.519 1.00 0.00 H new ATOM 0 HD11 LEU A 17 8.189 5.886 4.568 1.00 0.00 H new ATOM 0 HD12 LEU A 17 7.550 5.701 2.917 1.00 0.00 H new ATOM 0 HD13 LEU A 17 7.257 7.206 3.821 1.00 0.00 H new ATOM 0 HD21 LEU A 17 6.666 5.825 6.510 1.00 0.00 H new ATOM 0 HD22 LEU A 17 5.676 7.142 5.836 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.917 5.593 6.275 1.00 0.00 H new ATOM 276 N ASN A 18 2.156 5.582 1.933 1.00 0.00 N ATOM 277 CA ASN A 18 0.900 6.175 1.488 1.00 0.00 C ATOM 278 C ASN A 18 -0.250 5.190 1.651 1.00 0.00 C ATOM 279 O ASN A 18 -1.388 5.581 1.910 1.00 0.00 O ATOM 280 CB ASN A 18 1.004 6.614 0.027 1.00 0.00 C ATOM 281 CG ASN A 18 -0.060 7.627 -0.350 1.00 0.00 C ATOM 282 OD1 ASN A 18 -1.165 7.264 -0.752 1.00 0.00 O ATOM 283 ND2 ASN A 18 0.270 8.907 -0.220 1.00 0.00 N ATOM 0 H ASN A 18 2.775 5.293 1.176 1.00 0.00 H new ATOM 0 HA ASN A 18 0.701 7.049 2.108 1.00 0.00 H new ATOM 0 HB2 ASN A 18 1.990 7.043 -0.151 1.00 0.00 H new ATOM 0 HB3 ASN A 18 0.915 5.741 -0.619 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -0.405 9.634 -0.457 1.00 0.00 H new ATOM 0 HD22 ASN A 18 1.198 9.163 0.117 1.00 0.00 H new ATOM 290 N HIS A 19 0.058 3.909 1.489 1.00 0.00 N ATOM 291 CA HIS A 19 -0.944 2.859 1.608 1.00 0.00 C ATOM 292 C HIS A 19 -1.305 2.610 3.073 1.00 0.00 C ATOM 293 O HIS A 19 -2.469 2.699 3.457 1.00 0.00 O ATOM 294 CB HIS A 19 -0.438 1.572 0.937 1.00 0.00 C ATOM 295 CG HIS A 19 -1.029 0.307 1.489 1.00 0.00 C ATOM 296 ND1 HIS A 19 -0.479 -0.602 2.330 1.00 0.00 N flip ATOM 297 CD2 HIS A 19 -2.306 -0.095 1.178 1.00 0.00 C flip ATOM 298 CE1 HIS A 19 -1.424 -1.573 2.541 1.00 0.00 C flip ATOM 299 NE2 HIS A 19 -2.503 -1.221 1.829 1.00 0.00 N flip ATOM 0 H HIS A 19 0.997 3.572 1.274 1.00 0.00 H new ATOM 0 HA HIS A 19 -1.851 3.183 1.097 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -0.655 1.624 -0.130 1.00 0.00 H new ATOM 0 HB3 HIS A 19 0.646 1.526 1.039 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -3.006 0.411 0.530 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -1.319 -2.451 3.161 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -3.369 -1.759 1.796 1.00 0.00 H new ATOM 307 N MET A 20 -0.304 2.297 3.886 1.00 0.00 N ATOM 308 CA MET A 20 -0.531 2.035 5.304 1.00 0.00 C ATOM 309 C MET A 20 -1.187 3.227 5.996 1.00 0.00 C ATOM 310 O MET A 20 -1.795 3.079 7.057 1.00 0.00 O ATOM 311 CB MET A 20 0.788 1.689 5.998 1.00 0.00 C ATOM 312 CG MET A 20 1.535 0.537 5.346 1.00 0.00 C ATOM 313 SD MET A 20 1.211 -1.044 6.153 1.00 0.00 S ATOM 314 CE MET A 20 -0.566 -1.162 5.965 1.00 0.00 C ATOM 0 H MET A 20 0.669 2.218 3.591 1.00 0.00 H new ATOM 0 HA MET A 20 -1.211 1.186 5.379 1.00 0.00 H new ATOM 0 HB2 MET A 20 1.429 2.571 6.002 1.00 0.00 H new ATOM 0 HB3 MET A 20 0.586 1.437 7.039 1.00 0.00 H new ATOM 0 HG2 MET A 20 1.249 0.471 4.296 1.00 0.00 H new ATOM 0 HG3 MET A 20 2.605 0.742 5.372 1.00 0.00 H new ATOM 0 HE1 MET A 20 -0.854 -2.210 5.884 1.00 0.00 H new ATOM 0 HE2 MET A 20 -1.054 -0.718 6.833 1.00 0.00 H new ATOM 0 HE3 MET A 20 -0.873 -0.630 5.064 1.00 0.00 H new ATOM 324 N THR A 21 -1.063 4.405 5.396 1.00 0.00 N ATOM 325 CA THR A 21 -1.647 5.615 5.964 1.00 0.00 C ATOM 326 C THR A 21 -3.167 5.504 6.053 1.00 0.00 C ATOM 327 O THR A 21 -3.798 6.143 6.895 1.00 0.00 O ATOM 328 CB THR A 21 -1.248 6.835 5.126 1.00 0.00 C ATOM 329 OG1 THR A 21 -1.155 7.992 5.937 1.00 0.00 O ATOM 330 CG2 THR A 21 -2.207 7.146 3.993 1.00 0.00 C ATOM 0 H THR A 21 -0.564 4.548 4.518 1.00 0.00 H new ATOM 0 HA THR A 21 -1.261 5.738 6.976 1.00 0.00 H new ATOM 0 HB THR A 21 -0.284 6.571 4.692 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.898 8.759 5.384 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.855 8.022 3.448 1.00 0.00 H new ATOM 0 HG22 THR A 21 -2.258 6.294 3.315 1.00 0.00 H new ATOM 0 HG23 THR A 21 -3.198 7.346 4.400 1.00 0.00 H new ATOM 338 N HIS A 22 -3.746 4.698 5.172 1.00 0.00 N ATOM 339 CA HIS A 22 -5.197 4.515 5.145 1.00 0.00 C ATOM 340 C HIS A 22 -5.586 3.045 5.229 1.00 0.00 C ATOM 341 O HIS A 22 -6.693 2.710 5.651 1.00 0.00 O ATOM 342 CB HIS A 22 -5.787 5.117 3.867 1.00 0.00 C ATOM 343 CG HIS A 22 -5.097 4.683 2.605 1.00 0.00 C ATOM 344 ND1 HIS A 22 -4.756 5.566 1.604 1.00 0.00 N ATOM 345 CD2 HIS A 22 -4.683 3.459 2.176 1.00 0.00 C ATOM 346 CE1 HIS A 22 -4.166 4.911 0.621 1.00 0.00 C ATOM 347 NE2 HIS A 22 -4.107 3.634 0.944 1.00 0.00 N ATOM 0 H HIS A 22 -3.238 4.161 4.468 1.00 0.00 H new ATOM 0 HA HIS A 22 -5.600 5.028 6.018 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -6.841 4.845 3.804 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -5.742 6.204 3.937 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -4.789 2.525 2.707 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -3.794 5.348 -0.294 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -3.699 2.896 0.370 1.00 0.00 H new ATOM 356 N CYS A 23 -4.689 2.174 4.795 1.00 0.00 N ATOM 357 CA CYS A 23 -4.948 0.755 4.787 1.00 0.00 C ATOM 358 C CYS A 23 -4.364 0.079 6.024 1.00 0.00 C ATOM 359 O CYS A 23 -3.719 0.725 6.850 1.00 0.00 O ATOM 360 CB CYS A 23 -4.339 0.171 3.522 1.00 0.00 C ATOM 361 SG CYS A 23 -5.499 0.032 2.120 1.00 0.00 S ATOM 0 H CYS A 23 -3.768 2.435 4.442 1.00 0.00 H new ATOM 0 HA CYS A 23 -6.024 0.580 4.805 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -3.496 0.792 3.220 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -3.942 -0.818 3.748 1.00 0.00 H new ATOM 0 HG CYS A 23 -4.957 -0.681 1.178 1.00 0.00 H new