USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 190 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 24 ASN :FLIP amide:sc= -0.0992 F(o=-3.4,f=-1.7) USER MOD Set 1.2: A 28 ASN :FLIP amide:sc= -1.58! C(o=-3.1!,f=-1.7!) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= -0.126 X(o=-0.13,f=-0.028) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 167:sc= -0.0166 (180deg=-0.184) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 52 N VAL A 5 -6.152 14.789 -9.299 1.00 0.00 N ATOM 53 CA VAL A 5 -5.773 13.571 -10.005 1.00 0.00 C ATOM 54 C VAL A 5 -4.939 12.657 -9.115 1.00 0.00 C ATOM 55 O VAL A 5 -4.822 11.459 -9.373 1.00 0.00 O ATOM 56 CB VAL A 5 -4.978 13.888 -11.285 1.00 0.00 C ATOM 57 CG1 VAL A 5 -3.803 14.802 -10.971 1.00 0.00 C ATOM 58 CG2 VAL A 5 -4.502 12.605 -11.948 1.00 0.00 C ATOM 0 HA VAL A 5 -6.698 13.063 -10.278 1.00 0.00 H new ATOM 0 HB VAL A 5 -5.636 14.407 -11.981 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -3.253 15.015 -11.887 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -4.172 15.735 -10.544 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -3.142 14.312 -10.256 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -3.942 12.848 -12.851 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -3.860 12.056 -11.259 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -5.363 11.990 -12.210 1.00 0.00 H new ATOM 68 N PHE A 6 -4.361 13.230 -8.064 1.00 0.00 N ATOM 69 CA PHE A 6 -3.536 12.467 -7.134 1.00 0.00 C ATOM 70 C PHE A 6 -4.389 11.498 -6.320 1.00 0.00 C ATOM 71 O PHE A 6 -3.889 10.503 -5.794 1.00 0.00 O ATOM 72 CB PHE A 6 -2.781 13.411 -6.197 1.00 0.00 C ATOM 73 CG PHE A 6 -1.994 12.697 -5.135 1.00 0.00 C ATOM 74 CD1 PHE A 6 -1.558 11.397 -5.332 1.00 0.00 C ATOM 75 CD2 PHE A 6 -1.691 13.327 -3.938 1.00 0.00 C ATOM 76 CE1 PHE A 6 -0.833 10.738 -4.357 1.00 0.00 C ATOM 77 CE2 PHE A 6 -0.967 12.673 -2.960 1.00 0.00 C ATOM 78 CZ PHE A 6 -0.538 11.377 -3.169 1.00 0.00 C ATOM 0 H PHE A 6 -4.449 14.220 -7.835 1.00 0.00 H new ATOM 0 HA PHE A 6 -2.816 11.890 -7.714 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -2.104 14.030 -6.786 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -3.494 14.083 -5.720 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -1.787 10.892 -6.259 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -2.025 14.340 -3.768 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -0.498 9.725 -4.524 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -0.736 13.175 -2.032 1.00 0.00 H new ATOM 0 HZ PHE A 6 0.027 10.864 -2.405 1.00 0.00 H new ATOM 88 N THR A 7 -5.681 11.796 -6.220 1.00 0.00 N ATOM 89 CA THR A 7 -6.603 10.954 -5.469 1.00 0.00 C ATOM 90 C THR A 7 -6.551 9.511 -5.956 1.00 0.00 C ATOM 91 O THR A 7 -6.575 8.575 -5.156 1.00 0.00 O ATOM 92 CB THR A 7 -8.051 11.469 -5.580 1.00 0.00 C ATOM 93 OG1 THR A 7 -8.237 12.598 -4.719 1.00 0.00 O ATOM 94 CG2 THR A 7 -9.044 10.376 -5.214 1.00 0.00 C ATOM 0 H THR A 7 -6.112 12.614 -6.650 1.00 0.00 H new ATOM 0 HA THR A 7 -6.289 10.994 -4.426 1.00 0.00 H new ATOM 0 HB THR A 7 -8.229 11.768 -6.613 1.00 0.00 H new ATOM 0 HG1 THR A 7 -9.159 12.920 -4.797 1.00 0.00 H new ATOM 0 HG21 THR A 7 -10.059 10.763 -5.300 1.00 0.00 H new ATOM 0 HG22 THR A 7 -8.920 9.530 -5.890 1.00 0.00 H new ATOM 0 HG23 THR A 7 -8.865 10.050 -4.189 1.00 0.00 H new ATOM 102 N ASP A 8 -6.478 9.337 -7.271 1.00 0.00 N ATOM 103 CA ASP A 8 -6.420 8.006 -7.864 1.00 0.00 C ATOM 104 C ASP A 8 -5.106 7.313 -7.517 1.00 0.00 C ATOM 105 O ASP A 8 -5.090 6.135 -7.163 1.00 0.00 O ATOM 106 CB ASP A 8 -6.579 8.095 -9.383 1.00 0.00 C ATOM 107 CG ASP A 8 -5.696 9.163 -9.996 1.00 0.00 C ATOM 108 OD1 ASP A 8 -4.468 9.117 -9.775 1.00 0.00 O ATOM 109 OD2 ASP A 8 -6.232 10.047 -10.697 1.00 0.00 O ATOM 0 H ASP A 8 -6.458 10.101 -7.947 1.00 0.00 H new ATOM 0 HA ASP A 8 -7.240 7.416 -7.454 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -6.338 7.129 -9.828 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -7.621 8.306 -9.625 1.00 0.00 H new ATOM 114 N ASN A 9 -4.007 8.053 -7.622 1.00 0.00 N ATOM 115 CA ASN A 9 -2.688 7.509 -7.320 1.00 0.00 C ATOM 116 C ASN A 9 -2.552 7.205 -5.831 1.00 0.00 C ATOM 117 O ASN A 9 -1.959 6.198 -5.444 1.00 0.00 O ATOM 118 CB ASN A 9 -1.597 8.490 -7.754 1.00 0.00 C ATOM 119 CG ASN A 9 -1.119 8.235 -9.170 1.00 0.00 C ATOM 120 OD1 ASN A 9 0.066 8.375 -9.471 1.00 0.00 O ATOM 121 ND2 ASN A 9 -2.043 7.859 -10.047 1.00 0.00 N ATOM 0 H ASN A 9 -4.004 9.030 -7.914 1.00 0.00 H new ATOM 0 HA ASN A 9 -2.571 6.578 -7.874 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -1.978 9.509 -7.680 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -0.752 8.415 -7.069 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -1.782 7.673 -11.015 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -3.014 7.756 -9.752 1.00 0.00 H new ATOM 128 N TYR A 10 -3.106 8.082 -5.002 1.00 0.00 N ATOM 129 CA TYR A 10 -3.046 7.909 -3.555 1.00 0.00 C ATOM 130 C TYR A 10 -3.907 6.731 -3.111 1.00 0.00 C ATOM 131 O TYR A 10 -3.477 5.896 -2.314 1.00 0.00 O ATOM 132 CB TYR A 10 -3.504 9.186 -2.848 1.00 0.00 C ATOM 133 CG TYR A 10 -4.264 8.928 -1.566 1.00 0.00 C ATOM 134 CD1 TYR A 10 -3.623 8.407 -0.449 1.00 0.00 C ATOM 135 CD2 TYR A 10 -5.622 9.206 -1.472 1.00 0.00 C ATOM 136 CE1 TYR A 10 -4.313 8.169 0.724 1.00 0.00 C ATOM 137 CE2 TYR A 10 -6.319 8.974 -0.303 1.00 0.00 C ATOM 138 CZ TYR A 10 -5.661 8.455 0.793 1.00 0.00 C ATOM 139 OH TYR A 10 -6.352 8.220 1.959 1.00 0.00 O ATOM 0 H TYR A 10 -3.602 8.920 -5.307 1.00 0.00 H new ATOM 0 HA TYR A 10 -2.011 7.702 -3.282 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -2.632 9.801 -2.626 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -4.136 9.760 -3.526 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -2.567 8.184 -0.498 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -6.141 9.611 -2.328 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -3.800 7.761 1.582 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -7.374 9.198 -0.247 1.00 0.00 H new ATOM 0 HH TYR A 10 -7.290 8.476 1.841 1.00 0.00 H new ATOM 149 N THR A 11 -5.128 6.668 -3.633 1.00 0.00 N ATOM 150 CA THR A 11 -6.052 5.594 -3.291 1.00 0.00 C ATOM 151 C THR A 11 -5.523 4.244 -3.761 1.00 0.00 C ATOM 152 O THR A 11 -5.585 3.254 -3.032 1.00 0.00 O ATOM 153 CB THR A 11 -7.443 5.831 -3.909 1.00 0.00 C ATOM 154 OG1 THR A 11 -8.457 5.296 -3.052 1.00 0.00 O ATOM 155 CG2 THR A 11 -7.541 5.187 -5.284 1.00 0.00 C ATOM 0 H THR A 11 -5.500 7.349 -4.295 1.00 0.00 H new ATOM 0 HA THR A 11 -6.142 5.588 -2.205 1.00 0.00 H new ATOM 0 HB THR A 11 -7.590 6.906 -4.018 1.00 0.00 H new ATOM 0 HG1 THR A 11 -9.338 5.452 -3.451 1.00 0.00 H new ATOM 0 HG21 THR A 11 -8.532 5.368 -5.701 1.00 0.00 H new ATOM 0 HG22 THR A 11 -6.787 5.618 -5.942 1.00 0.00 H new ATOM 0 HG23 THR A 11 -7.375 4.113 -5.196 1.00 0.00 H new ATOM 163 N ARG A 12 -5.002 4.211 -4.983 1.00 0.00 N ATOM 164 CA ARG A 12 -4.462 2.981 -5.551 1.00 0.00 C ATOM 165 C ARG A 12 -3.132 2.618 -4.896 1.00 0.00 C ATOM 166 O ARG A 12 -2.871 1.451 -4.602 1.00 0.00 O ATOM 167 CB ARG A 12 -4.275 3.130 -7.062 1.00 0.00 C ATOM 168 CG ARG A 12 -3.270 4.203 -7.448 1.00 0.00 C ATOM 169 CD ARG A 12 -1.861 3.638 -7.539 1.00 0.00 C ATOM 170 NE ARG A 12 -1.617 2.979 -8.819 1.00 0.00 N ATOM 171 CZ ARG A 12 -1.758 1.672 -9.012 1.00 0.00 C ATOM 172 NH1 ARG A 12 -2.140 0.889 -8.012 1.00 0.00 N ATOM 173 NH2 ARG A 12 -1.517 1.146 -10.206 1.00 0.00 N ATOM 0 H ARG A 12 -4.942 5.022 -5.599 1.00 0.00 H new ATOM 0 HA ARG A 12 -5.174 2.178 -5.358 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.951 2.175 -7.475 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -5.237 3.364 -7.517 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -3.551 4.639 -8.407 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -3.294 5.007 -6.713 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -1.138 4.442 -7.402 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -1.703 2.926 -6.729 1.00 0.00 H new ATOM 0 HE ARG A 12 -1.322 3.554 -9.608 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -2.326 1.290 -7.093 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -2.248 -0.114 -8.162 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -1.223 1.745 -10.977 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -1.626 0.142 -10.353 1.00 0.00 H new ATOM 187 N LEU A 13 -2.296 3.625 -4.671 1.00 0.00 N ATOM 188 CA LEU A 13 -0.992 3.413 -4.052 1.00 0.00 C ATOM 189 C LEU A 13 -1.145 2.893 -2.626 1.00 0.00 C ATOM 190 O LEU A 13 -0.321 2.113 -2.148 1.00 0.00 O ATOM 191 CB LEU A 13 -0.189 4.715 -4.049 1.00 0.00 C ATOM 192 CG LEU A 13 1.219 4.633 -3.459 1.00 0.00 C ATOM 193 CD1 LEU A 13 1.165 4.678 -1.939 1.00 0.00 C ATOM 194 CD2 LEU A 13 1.923 3.370 -3.932 1.00 0.00 C ATOM 0 H LEU A 13 -2.497 4.596 -4.908 1.00 0.00 H new ATOM 0 HA LEU A 13 -0.457 2.665 -4.637 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.111 5.073 -5.076 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -0.752 5.464 -3.492 1.00 0.00 H new ATOM 0 HG LEU A 13 1.788 5.495 -3.807 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.176 4.618 -1.537 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.702 5.611 -1.619 1.00 0.00 H new ATOM 0 HD13 LEU A 13 0.578 3.837 -1.571 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.924 3.329 -3.502 1.00 0.00 H new ATOM 0 HD22 LEU A 13 1.355 2.496 -3.614 1.00 0.00 H new ATOM 0 HD23 LEU A 13 1.995 3.379 -5.020 1.00 0.00 H new ATOM 206 N ARG A 14 -2.205 3.328 -1.953 1.00 0.00 N ATOM 207 CA ARG A 14 -2.467 2.906 -0.583 1.00 0.00 C ATOM 208 C ARG A 14 -2.573 1.387 -0.493 1.00 0.00 C ATOM 209 O ARG A 14 -2.154 0.781 0.494 1.00 0.00 O ATOM 210 CB ARG A 14 -3.754 3.550 -0.065 1.00 0.00 C ATOM 211 CG ARG A 14 -3.531 4.877 0.641 1.00 0.00 C ATOM 212 CD ARG A 14 -4.573 5.115 1.723 1.00 0.00 C ATOM 213 NE ARG A 14 -4.724 3.958 2.601 1.00 0.00 N ATOM 214 CZ ARG A 14 -5.806 3.731 3.338 1.00 0.00 C ATOM 215 NH1 ARG A 14 -6.826 4.577 3.302 1.00 0.00 N ATOM 216 NH2 ARG A 14 -5.868 2.656 4.113 1.00 0.00 N ATOM 0 H ARG A 14 -2.897 3.973 -2.335 1.00 0.00 H new ATOM 0 HA ARG A 14 -1.632 3.232 0.037 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -4.435 3.704 -0.902 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -4.244 2.860 0.622 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -2.535 4.892 1.084 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -3.568 5.688 -0.086 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -4.289 5.985 2.315 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -5.532 5.345 1.259 1.00 0.00 H new ATOM 0 HE ARG A 14 -3.957 3.287 2.651 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -6.781 5.405 2.707 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -7.655 4.400 3.869 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -5.085 2.003 4.143 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -6.699 2.482 4.679 1.00 0.00 H new ATOM 286 N ALA A 18 0.230 -2.366 1.307 1.00 0.00 N ATOM 287 CA ALA A 18 -0.034 -3.639 1.966 1.00 0.00 C ATOM 288 C ALA A 18 1.056 -4.658 1.650 1.00 0.00 C ATOM 289 O ALA A 18 1.623 -5.276 2.551 1.00 0.00 O ATOM 290 CB ALA A 18 -1.397 -4.175 1.553 1.00 0.00 C ATOM 0 HA ALA A 18 -0.034 -3.469 3.043 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -1.581 -5.126 2.053 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -2.170 -3.461 1.837 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -1.418 -4.323 0.473 1.00 0.00 H new ATOM 296 N VAL A 19 1.344 -4.830 0.363 1.00 0.00 N ATOM 297 CA VAL A 19 2.366 -5.774 -0.072 1.00 0.00 C ATOM 298 C VAL A 19 3.760 -5.290 0.312 1.00 0.00 C ATOM 299 O VAL A 19 4.562 -6.046 0.861 1.00 0.00 O ATOM 300 CB VAL A 19 2.313 -5.995 -1.595 1.00 0.00 C ATOM 301 CG1 VAL A 19 3.694 -6.336 -2.134 1.00 0.00 C ATOM 302 CG2 VAL A 19 1.313 -7.089 -1.939 1.00 0.00 C ATOM 0 H VAL A 19 0.884 -4.328 -0.396 1.00 0.00 H new ATOM 0 HA VAL A 19 2.161 -6.718 0.432 1.00 0.00 H new ATOM 0 HB VAL A 19 1.983 -5.070 -2.068 1.00 0.00 H new ATOM 0 HG11 VAL A 19 3.636 -6.489 -3.212 1.00 0.00 H new ATOM 0 HG12 VAL A 19 4.381 -5.517 -1.920 1.00 0.00 H new ATOM 0 HG13 VAL A 19 4.056 -7.247 -1.657 1.00 0.00 H new ATOM 0 HG21 VAL A 19 1.288 -7.232 -3.019 1.00 0.00 H new ATOM 0 HG22 VAL A 19 1.611 -8.020 -1.456 1.00 0.00 H new ATOM 0 HG23 VAL A 19 0.322 -6.800 -1.588 1.00 0.00 H new ATOM 312 N LYS A 20 4.042 -4.025 0.020 1.00 0.00 N ATOM 313 CA LYS A 20 5.339 -3.438 0.336 1.00 0.00 C ATOM 314 C LYS A 20 5.672 -3.617 1.813 1.00 0.00 C ATOM 315 O LYS A 20 6.838 -3.752 2.186 1.00 0.00 O ATOM 316 CB LYS A 20 5.349 -1.950 -0.024 1.00 0.00 C ATOM 317 CG LYS A 20 4.953 -1.043 1.129 1.00 0.00 C ATOM 318 CD LYS A 20 5.000 0.421 0.727 1.00 0.00 C ATOM 319 CE LYS A 20 4.773 1.334 1.922 1.00 0.00 C ATOM 320 NZ LYS A 20 5.912 1.287 2.880 1.00 0.00 N ATOM 0 H LYS A 20 3.390 -3.386 -0.435 1.00 0.00 H new ATOM 0 HA LYS A 20 6.097 -3.954 -0.254 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.346 -1.674 -0.366 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.668 -1.782 -0.858 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.948 -1.297 1.464 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.623 -1.212 1.972 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.966 0.645 0.275 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.241 0.616 -0.031 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.632 2.358 1.575 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.856 1.042 2.433 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.828 2.072 3.557 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.896 0.383 3.394 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.808 1.374 2.359 1.00 0.00 H new ATOM 334 N LYS A 21 4.641 -3.619 2.652 1.00 0.00 N ATOM 335 CA LYS A 21 4.823 -3.784 4.089 1.00 0.00 C ATOM 336 C LYS A 21 5.413 -5.154 4.408 1.00 0.00 C ATOM 337 O LYS A 21 6.429 -5.259 5.095 1.00 0.00 O ATOM 338 CB LYS A 21 3.488 -3.610 4.816 1.00 0.00 C ATOM 339 CG LYS A 21 3.624 -3.533 6.327 1.00 0.00 C ATOM 340 CD LYS A 21 3.561 -4.912 6.963 1.00 0.00 C ATOM 341 CE LYS A 21 2.140 -5.456 6.973 1.00 0.00 C ATOM 342 NZ LYS A 21 1.331 -4.875 8.080 1.00 0.00 N ATOM 0 H LYS A 21 3.670 -3.508 2.361 1.00 0.00 H new ATOM 0 HA LYS A 21 5.519 -3.019 4.433 1.00 0.00 H new ATOM 0 HB2 LYS A 21 3.004 -2.702 4.456 1.00 0.00 H new ATOM 0 HB3 LYS A 21 2.833 -4.443 4.560 1.00 0.00 H new ATOM 0 HG2 LYS A 21 4.569 -3.055 6.584 1.00 0.00 H new ATOM 0 HG3 LYS A 21 2.830 -2.907 6.733 1.00 0.00 H new ATOM 0 HD2 LYS A 21 4.210 -5.596 6.416 1.00 0.00 H new ATOM 0 HD3 LYS A 21 3.940 -4.861 7.984 1.00 0.00 H new ATOM 0 HE2 LYS A 21 1.661 -5.237 6.019 1.00 0.00 H new ATOM 0 HE3 LYS A 21 2.167 -6.541 7.074 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 0.370 -5.271 8.052 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 1.774 -5.106 8.992 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 1.283 -3.842 7.970 1.00 0.00 H new ATOM 356 N TYR A 22 4.770 -6.202 3.904 1.00 0.00 N ATOM 357 CA TYR A 22 5.231 -7.566 4.137 1.00 0.00 C ATOM 358 C TYR A 22 6.489 -7.861 3.327 1.00 0.00 C ATOM 359 O TYR A 22 7.487 -8.345 3.862 1.00 0.00 O ATOM 360 CB TYR A 22 4.131 -8.566 3.777 1.00 0.00 C ATOM 361 CG TYR A 22 4.227 -9.087 2.360 1.00 0.00 C ATOM 362 CD1 TYR A 22 5.302 -9.870 1.958 1.00 0.00 C ATOM 363 CD2 TYR A 22 3.243 -8.795 1.424 1.00 0.00 C ATOM 364 CE1 TYR A 22 5.394 -10.347 0.665 1.00 0.00 C ATOM 365 CE2 TYR A 22 3.326 -9.269 0.129 1.00 0.00 C ATOM 366 CZ TYR A 22 4.404 -10.044 -0.246 1.00 0.00 C ATOM 367 OH TYR A 22 4.491 -10.518 -1.535 1.00 0.00 O ATOM 0 H TYR A 22 3.928 -6.133 3.332 1.00 0.00 H new ATOM 0 HA TYR A 22 5.471 -7.667 5.195 1.00 0.00 H new ATOM 0 HB2 TYR A 22 4.176 -9.407 4.468 1.00 0.00 H new ATOM 0 HB3 TYR A 22 3.160 -8.091 3.916 1.00 0.00 H new ATOM 0 HD1 TYR A 22 6.079 -10.110 2.669 1.00 0.00 H new ATOM 0 HD2 TYR A 22 2.399 -8.187 1.714 1.00 0.00 H new ATOM 0 HE1 TYR A 22 6.237 -10.954 0.369 1.00 0.00 H new ATOM 0 HE2 TYR A 22 2.551 -9.034 -0.586 1.00 0.00 H new ATOM 0 HH TYR A 22 3.713 -10.215 -2.048 1.00 0.00 H new ATOM 377 N LEU A 23 6.434 -7.567 2.032 1.00 0.00 N ATOM 378 CA LEU A 23 7.568 -7.799 1.146 1.00 0.00 C ATOM 379 C LEU A 23 8.828 -7.129 1.685 1.00 0.00 C ATOM 380 O LEU A 23 9.931 -7.653 1.542 1.00 0.00 O ATOM 381 CB LEU A 23 7.259 -7.276 -0.258 1.00 0.00 C ATOM 382 CG LEU A 23 8.309 -6.351 -0.875 1.00 0.00 C ATOM 383 CD1 LEU A 23 8.028 -6.137 -2.355 1.00 0.00 C ATOM 384 CD2 LEU A 23 8.344 -5.019 -0.140 1.00 0.00 C ATOM 0 H LEU A 23 5.615 -7.167 1.573 1.00 0.00 H new ATOM 0 HA LEU A 23 7.744 -8.874 1.096 1.00 0.00 H new ATOM 0 HB2 LEU A 23 7.122 -8.131 -0.921 1.00 0.00 H new ATOM 0 HB3 LEU A 23 6.309 -6.743 -0.225 1.00 0.00 H new ATOM 0 HG LEU A 23 9.286 -6.824 -0.776 1.00 0.00 H new ATOM 0 HD11 LEU A 23 8.785 -5.476 -2.777 1.00 0.00 H new ATOM 0 HD12 LEU A 23 8.054 -7.096 -2.873 1.00 0.00 H new ATOM 0 HD13 LEU A 23 7.044 -5.685 -2.477 1.00 0.00 H new ATOM 0 HD21 LEU A 23 9.097 -4.373 -0.592 1.00 0.00 H new ATOM 0 HD22 LEU A 23 7.367 -4.540 -0.208 1.00 0.00 H new ATOM 0 HD23 LEU A 23 8.593 -5.188 0.908 1.00 0.00 H new ATOM 396 N ASN A 24 8.653 -5.967 2.307 1.00 0.00 N ATOM 397 CA ASN A 24 9.776 -5.225 2.870 1.00 0.00 C ATOM 398 C ASN A 24 10.345 -5.943 4.090 1.00 0.00 C ATOM 399 O ASN A 24 11.546 -5.887 4.351 1.00 0.00 O ATOM 400 CB ASN A 24 9.338 -3.811 3.255 1.00 0.00 C ATOM 401 CG ASN A 24 10.469 -2.999 3.855 1.00 0.00 C ATOM 402 OD1 ASN A 24 11.581 -2.911 3.135 1.00 0.00 O flip ATOM 403 ND2 ASN A 24 10.343 -2.456 4.953 1.00 0.00 N flip ATOM 0 H ASN A 24 7.745 -5.519 2.434 1.00 0.00 H new ATOM 0 HA ASN A 24 10.555 -5.163 2.111 1.00 0.00 H new ATOM 0 HB2 ASN A 24 8.955 -3.299 2.372 1.00 0.00 H new ATOM 0 HB3 ASN A 24 8.517 -3.870 3.970 1.00 0.00 H new ATOM 0 HD21 ASN A 24 9.470 -2.551 5.472 1.00 0.00 H new ATOM 0 HD22 ASN A 24 11.112 -1.912 5.344 1.00 0.00 H new ATOM 410 N SER A 25 9.473 -6.617 4.834 1.00 0.00 N ATOM 411 CA SER A 25 9.888 -7.343 6.028 1.00 0.00 C ATOM 412 C SER A 25 10.565 -8.659 5.656 1.00 0.00 C ATOM 413 O SER A 25 11.498 -9.100 6.328 1.00 0.00 O ATOM 414 CB SER A 25 8.682 -7.615 6.930 1.00 0.00 C ATOM 415 OG SER A 25 9.090 -8.123 8.188 1.00 0.00 O ATOM 0 H SER A 25 8.475 -6.675 4.631 1.00 0.00 H new ATOM 0 HA SER A 25 10.605 -6.725 6.568 1.00 0.00 H new ATOM 0 HB2 SER A 25 8.116 -6.695 7.072 1.00 0.00 H new ATOM 0 HB3 SER A 25 8.015 -8.328 6.445 1.00 0.00 H new ATOM 0 HG SER A 25 8.301 -8.287 8.746 1.00 0.00 H new ATOM 421 N ILE A 26 10.090 -9.279 4.582 1.00 0.00 N ATOM 422 CA ILE A 26 10.650 -10.543 4.120 1.00 0.00 C ATOM 423 C ILE A 26 11.590 -10.328 2.939 1.00 0.00 C ATOM 424 O ILE A 26 12.749 -10.744 2.970 1.00 0.00 O ATOM 425 CB ILE A 26 9.543 -11.531 3.707 1.00 0.00 C ATOM 426 CG1 ILE A 26 10.048 -12.465 2.605 1.00 0.00 C ATOM 427 CG2 ILE A 26 8.305 -10.777 3.244 1.00 0.00 C ATOM 428 CD1 ILE A 26 9.759 -11.962 1.208 1.00 0.00 C ATOM 0 H ILE A 26 9.319 -8.927 4.015 1.00 0.00 H new ATOM 0 HA ILE A 26 11.210 -10.965 4.955 1.00 0.00 H new ATOM 0 HB ILE A 26 9.273 -12.135 4.574 1.00 0.00 H new ATOM 0 HG12 ILE A 26 11.124 -12.600 2.719 1.00 0.00 H new ATOM 0 HG13 ILE A 26 9.589 -13.445 2.732 1.00 0.00 H new ATOM 0 HG21 ILE A 26 7.532 -11.489 2.956 1.00 0.00 H new ATOM 0 HG22 ILE A 26 7.936 -10.150 4.056 1.00 0.00 H new ATOM 0 HG23 ILE A 26 8.559 -10.151 2.389 1.00 0.00 H new ATOM 0 HD11 ILE A 26 10.145 -12.674 0.478 1.00 0.00 H new ATOM 0 HD12 ILE A 26 8.682 -11.854 1.076 1.00 0.00 H new ATOM 0 HD13 ILE A 26 10.241 -10.995 1.062 1.00 0.00 H new ATOM 440 N LEU A 27 11.085 -9.674 1.898 1.00 0.00 N ATOM 441 CA LEU A 27 11.881 -9.401 0.707 1.00 0.00 C ATOM 442 C LEU A 27 13.046 -8.472 1.031 1.00 0.00 C ATOM 443 O LEU A 27 14.076 -8.494 0.359 1.00 0.00 O ATOM 444 CB LEU A 27 11.006 -8.780 -0.384 1.00 0.00 C ATOM 445 CG LEU A 27 11.342 -9.178 -1.821 1.00 0.00 C ATOM 446 CD1 LEU A 27 11.035 -10.649 -2.054 1.00 0.00 C ATOM 447 CD2 LEU A 27 10.575 -8.308 -2.808 1.00 0.00 C ATOM 0 H LEU A 27 10.128 -9.323 1.855 1.00 0.00 H new ATOM 0 HA LEU A 27 12.285 -10.347 0.346 1.00 0.00 H new ATOM 0 HB2 LEU A 27 9.968 -9.049 -0.187 1.00 0.00 H new ATOM 0 HB3 LEU A 27 11.075 -7.695 -0.303 1.00 0.00 H new ATOM 0 HG LEU A 27 12.409 -9.022 -1.981 1.00 0.00 H new ATOM 0 HD11 LEU A 27 11.281 -10.913 -3.082 1.00 0.00 H new ATOM 0 HD12 LEU A 27 11.628 -11.257 -1.371 1.00 0.00 H new ATOM 0 HD13 LEU A 27 9.975 -10.832 -1.875 1.00 0.00 H new ATOM 0 HD21 LEU A 27 10.826 -8.605 -3.826 1.00 0.00 H new ATOM 0 HD22 LEU A 27 9.504 -8.433 -2.647 1.00 0.00 H new ATOM 0 HD23 LEU A 27 10.845 -7.263 -2.658 1.00 0.00 H new ATOM 459 N ASN A 28 12.875 -7.657 2.067 1.00 0.00 N ATOM 460 CA ASN A 28 13.914 -6.720 2.481 1.00 0.00 C ATOM 461 C ASN A 28 14.219 -6.870 3.968 1.00 0.00 C ATOM 462 O ASN A 28 14.950 -6.067 4.547 1.00 0.00 O ATOM 463 CB ASN A 28 13.483 -5.283 2.179 1.00 0.00 C ATOM 464 CG ASN A 28 14.370 -4.259 2.861 1.00 0.00 C ATOM 465 OD1 ASN A 28 13.996 -3.865 4.072 1.00 0.00 O flip ATOM 466 ND2 ASN A 28 15.380 -3.828 2.304 1.00 0.00 N flip ATOM 0 H ASN A 28 12.028 -7.626 2.635 1.00 0.00 H new ATOM 0 HA ASN A 28 14.819 -6.946 1.918 1.00 0.00 H new ATOM 0 HB2 ASN A 28 13.505 -5.119 1.102 1.00 0.00 H new ATOM 0 HB3 ASN A 28 12.452 -5.140 2.503 1.00 0.00 H new ATOM 0 HD21 ASN A 28 15.629 -4.159 1.372 1.00 0.00 H new ATOM 0 HD22 ASN A 28 15.967 -3.140 2.775 1.00 0.00 H new ATOM 473 N GLY A 29 13.654 -7.905 4.582 1.00 0.00 N ATOM 474 CA GLY A 29 13.877 -8.142 5.996 1.00 0.00 C ATOM 475 C GLY A 29 15.275 -7.753 6.435 1.00 0.00 C ATOM 476 O GLY A 29 15.443 -6.912 7.319 1.00 0.00 O ATOM 0 H GLY A 29 13.045 -8.584 4.125 1.00 0.00 H new ATOM 0 HA2 GLY A 29 13.147 -7.577 6.576 1.00 0.00 H new ATOM 0 HA3 GLY A 29 13.711 -9.197 6.215 1.00 0.00 H new