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= -0.386 F(o=-4.1,f=-2.3) USER MOD Set 1.2: A 28 ASN :FLIP amide:sc= -1.87! C(o=-4.3!,f=-2.3!) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= -0.0931 X(o=-0.093,f=0) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 141:sc= -0.199 (180deg=-1.21) 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 -7.334 14.593 -9.233 1.00 0.00 N ATOM 53 CA VAL A 5 -6.982 13.343 -9.896 1.00 0.00 C ATOM 54 C VAL A 5 -6.041 12.510 -9.033 1.00 0.00 C ATOM 55 O VAL A 5 -6.035 11.281 -9.111 1.00 0.00 O ATOM 56 CB VAL A 5 -6.316 13.601 -11.261 1.00 0.00 C ATOM 57 CG1 VAL A 5 -5.056 14.437 -11.092 1.00 0.00 C ATOM 58 CG2 VAL A 5 -6.003 12.285 -11.957 1.00 0.00 C ATOM 0 HA VAL A 5 -7.910 12.793 -10.051 1.00 0.00 H new ATOM 0 HB VAL A 5 -7.012 14.160 -11.886 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -4.600 14.609 -12.067 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -5.313 15.394 -10.638 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -4.352 13.908 -10.450 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -5.533 12.485 -12.920 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -5.325 11.698 -11.337 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -6.926 11.727 -12.113 1.00 0.00 H new ATOM 68 N PHE A 6 -5.246 13.186 -8.211 1.00 0.00 N ATOM 69 CA PHE A 6 -4.300 12.508 -7.332 1.00 0.00 C ATOM 70 C PHE A 6 -5.010 11.478 -6.459 1.00 0.00 C ATOM 71 O PHE A 6 -4.395 10.528 -5.974 1.00 0.00 O ATOM 72 CB PHE A 6 -3.571 13.524 -6.451 1.00 0.00 C ATOM 73 CG PHE A 6 -2.691 12.893 -5.410 1.00 0.00 C ATOM 74 CD1 PHE A 6 -2.146 11.636 -5.614 1.00 0.00 C ATOM 75 CD2 PHE A 6 -2.411 13.557 -4.226 1.00 0.00 C ATOM 76 CE1 PHE A 6 -1.336 11.053 -4.658 1.00 0.00 C ATOM 77 CE2 PHE A 6 -1.601 12.979 -3.267 1.00 0.00 C ATOM 78 CZ PHE A 6 -1.064 11.725 -3.482 1.00 0.00 C ATOM 0 H PHE A 6 -5.238 14.203 -8.135 1.00 0.00 H new ATOM 0 HA PHE A 6 -3.572 11.989 -7.955 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -2.964 14.172 -7.084 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -4.307 14.159 -5.957 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -2.357 11.105 -6.531 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -2.830 14.537 -4.051 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -0.916 10.073 -4.830 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -1.388 13.508 -2.350 1.00 0.00 H new ATOM 0 HZ PHE A 6 -0.433 11.271 -2.733 1.00 0.00 H new ATOM 88 N THR A 7 -6.310 11.673 -6.263 1.00 0.00 N ATOM 89 CA THR A 7 -7.105 10.763 -5.448 1.00 0.00 C ATOM 90 C THR A 7 -6.976 9.327 -5.941 1.00 0.00 C ATOM 91 O THR A 7 -6.899 8.391 -5.145 1.00 0.00 O ATOM 92 CB THR A 7 -8.593 11.162 -5.448 1.00 0.00 C ATOM 93 OG1 THR A 7 -8.802 12.273 -4.569 1.00 0.00 O ATOM 94 CG2 THR A 7 -9.467 9.995 -5.016 1.00 0.00 C ATOM 0 H THR A 7 -6.835 12.453 -6.658 1.00 0.00 H new ATOM 0 HA THR A 7 -6.718 10.831 -4.431 1.00 0.00 H new ATOM 0 HB THR A 7 -8.870 11.445 -6.463 1.00 0.00 H new ATOM 0 HG1 THR A 7 -9.750 12.522 -4.576 1.00 0.00 H new ATOM 0 HG21 THR A 7 -10.513 10.301 -5.024 1.00 0.00 H new ATOM 0 HG22 THR A 7 -9.328 9.162 -5.705 1.00 0.00 H new ATOM 0 HG23 THR A 7 -9.188 9.684 -4.009 1.00 0.00 H new ATOM 102 N ASP A 8 -6.952 9.159 -7.259 1.00 0.00 N ATOM 103 CA ASP A 8 -6.830 7.836 -7.859 1.00 0.00 C ATOM 104 C ASP A 8 -5.455 7.237 -7.579 1.00 0.00 C ATOM 105 O ASP A 8 -5.339 6.067 -7.216 1.00 0.00 O ATOM 106 CB ASP A 8 -7.069 7.912 -9.368 1.00 0.00 C ATOM 107 CG ASP A 8 -8.071 8.987 -9.741 1.00 0.00 C ATOM 108 OD1 ASP A 8 -9.263 8.831 -9.403 1.00 0.00 O ATOM 109 OD2 ASP A 8 -7.663 9.985 -10.370 1.00 0.00 O ATOM 0 H ASP A 8 -7.015 9.923 -7.932 1.00 0.00 H new ATOM 0 HA ASP A 8 -7.586 7.191 -7.412 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -6.124 8.109 -9.873 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -7.426 6.946 -9.726 1.00 0.00 H new ATOM 114 N ASN A 9 -4.416 8.047 -7.753 1.00 0.00 N ATOM 115 CA ASN A 9 -3.048 7.597 -7.521 1.00 0.00 C ATOM 116 C ASN A 9 -2.808 7.327 -6.038 1.00 0.00 C ATOM 117 O ASN A 9 -2.127 6.368 -5.674 1.00 0.00 O ATOM 118 CB ASN A 9 -2.052 8.641 -8.028 1.00 0.00 C ATOM 119 CG ASN A 9 -1.646 8.401 -9.469 1.00 0.00 C ATOM 120 OD1 ASN A 9 -0.459 8.328 -9.788 1.00 0.00 O ATOM 121 ND2 ASN A 9 -2.634 8.279 -10.349 1.00 0.00 N ATOM 0 H ASN A 9 -4.495 9.018 -8.054 1.00 0.00 H new ATOM 0 HA ASN A 9 -2.900 6.667 -8.070 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -2.493 9.634 -7.938 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -1.164 8.629 -7.396 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -2.423 8.118 -11.334 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -3.604 8.346 -10.040 1.00 0.00 H new ATOM 128 N TYR A 10 -3.373 8.177 -5.189 1.00 0.00 N ATOM 129 CA TYR A 10 -3.220 8.032 -3.746 1.00 0.00 C ATOM 130 C TYR A 10 -3.945 6.787 -3.244 1.00 0.00 C ATOM 131 O TYR A 10 -3.402 6.014 -2.453 1.00 0.00 O ATOM 132 CB TYR A 10 -3.756 9.272 -3.028 1.00 0.00 C ATOM 133 CG TYR A 10 -4.404 8.967 -1.697 1.00 0.00 C ATOM 134 CD1 TYR A 10 -3.700 8.314 -0.692 1.00 0.00 C ATOM 135 CD2 TYR A 10 -5.720 9.332 -1.443 1.00 0.00 C ATOM 136 CE1 TYR A 10 -4.289 8.033 0.526 1.00 0.00 C ATOM 137 CE2 TYR A 10 -6.317 9.056 -0.228 1.00 0.00 C ATOM 138 CZ TYR A 10 -5.597 8.407 0.753 1.00 0.00 C ATOM 139 OH TYR A 10 -6.187 8.129 1.965 1.00 0.00 O ATOM 0 H TYR A 10 -3.942 8.974 -5.475 1.00 0.00 H new ATOM 0 HA TYR A 10 -2.157 7.925 -3.528 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -2.937 9.974 -2.872 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -4.483 9.769 -3.671 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -2.675 8.021 -0.866 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -6.287 9.841 -2.209 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -3.728 7.523 1.296 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -7.341 9.347 -0.048 1.00 0.00 H new ATOM 0 HH TYR A 10 -7.110 8.459 1.963 1.00 0.00 H new ATOM 149 N THR A 11 -5.175 6.598 -3.710 1.00 0.00 N ATOM 150 CA THR A 11 -5.976 5.448 -3.310 1.00 0.00 C ATOM 151 C THR A 11 -5.363 4.147 -3.816 1.00 0.00 C ATOM 152 O THR A 11 -5.308 3.152 -3.093 1.00 0.00 O ATOM 153 CB THR A 11 -7.420 5.559 -3.833 1.00 0.00 C ATOM 154 OG1 THR A 11 -8.326 4.955 -2.903 1.00 0.00 O ATOM 155 CG2 THR A 11 -7.557 4.888 -5.191 1.00 0.00 C ATOM 0 H THR A 11 -5.639 7.227 -4.365 1.00 0.00 H new ATOM 0 HA THR A 11 -5.992 5.439 -2.220 1.00 0.00 H new ATOM 0 HB THR A 11 -7.663 6.616 -3.942 1.00 0.00 H new ATOM 0 HG1 THR A 11 -9.242 5.031 -3.242 1.00 0.00 H new ATOM 0 HG21 THR A 11 -8.586 4.979 -5.540 1.00 0.00 H new ATOM 0 HG22 THR A 11 -6.888 5.370 -5.904 1.00 0.00 H new ATOM 0 HG23 THR A 11 -7.296 3.833 -5.104 1.00 0.00 H new ATOM 163 N ARG A 12 -4.902 4.162 -5.063 1.00 0.00 N ATOM 164 CA ARG A 12 -4.293 2.983 -5.666 1.00 0.00 C ATOM 165 C ARG A 12 -2.889 2.754 -5.115 1.00 0.00 C ATOM 166 O ARG A 12 -2.454 1.614 -4.949 1.00 0.00 O ATOM 167 CB ARG A 12 -4.237 3.134 -7.188 1.00 0.00 C ATOM 168 CG ARG A 12 -3.379 4.300 -7.653 1.00 0.00 C ATOM 169 CD ARG A 12 -1.934 3.877 -7.867 1.00 0.00 C ATOM 170 NE ARG A 12 -1.778 3.038 -9.052 1.00 0.00 N ATOM 171 CZ ARG A 12 -0.611 2.552 -9.460 1.00 0.00 C ATOM 172 NH1 ARG A 12 0.496 2.821 -8.782 1.00 0.00 N ATOM 173 NH2 ARG A 12 -0.551 1.796 -10.548 1.00 0.00 N ATOM 0 H ARG A 12 -4.939 4.977 -5.675 1.00 0.00 H new ATOM 0 HA ARG A 12 -4.908 2.119 -5.415 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.849 2.213 -7.622 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -5.250 3.264 -7.569 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -3.783 4.703 -8.582 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -3.419 5.100 -6.914 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -1.308 4.764 -7.966 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -1.582 3.334 -6.990 1.00 0.00 H new ATOM 0 HE ARG A 12 -2.611 2.813 -9.596 1.00 0.00 H new ATOM 0 HH11 ARG A 12 0.453 3.402 -7.945 1.00 0.00 H new ATOM 0 HH12 ARG A 12 1.391 2.447 -9.097 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -1.401 1.588 -11.072 1.00 0.00 H new ATOM 0 HH22 ARG A 12 0.345 1.423 -10.861 1.00 0.00 H new ATOM 187 N LEU A 13 -2.184 3.844 -4.834 1.00 0.00 N ATOM 188 CA LEU A 13 -0.828 3.763 -4.301 1.00 0.00 C ATOM 189 C LEU A 13 -0.843 3.326 -2.840 1.00 0.00 C ATOM 190 O LEU A 13 -0.032 2.499 -2.421 1.00 0.00 O ATOM 191 CB LEU A 13 -0.125 5.115 -4.434 1.00 0.00 C ATOM 192 CG LEU A 13 1.337 5.158 -3.987 1.00 0.00 C ATOM 193 CD1 LEU A 13 1.434 5.526 -2.515 1.00 0.00 C ATOM 194 CD2 LEU A 13 2.014 3.822 -4.251 1.00 0.00 C ATOM 0 H LEU A 13 -2.529 4.795 -4.966 1.00 0.00 H new ATOM 0 HA LEU A 13 -0.281 3.018 -4.878 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.174 5.427 -5.477 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -0.683 5.851 -3.855 1.00 0.00 H new ATOM 0 HG LEU A 13 1.852 5.924 -4.566 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.481 5.552 -2.215 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.986 6.507 -2.355 1.00 0.00 H new ATOM 0 HD13 LEU A 13 0.904 4.784 -1.919 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.054 3.871 -3.927 1.00 0.00 H new ATOM 0 HD22 LEU A 13 1.498 3.037 -3.698 1.00 0.00 H new ATOM 0 HD23 LEU A 13 1.976 3.600 -5.317 1.00 0.00 H new ATOM 206 N ARG A 14 -1.771 3.884 -2.070 1.00 0.00 N ATOM 207 CA ARG A 14 -1.891 3.551 -0.656 1.00 0.00 C ATOM 208 C ARG A 14 -2.060 2.046 -0.464 1.00 0.00 C ATOM 209 O ARG A 14 -1.672 1.493 0.566 1.00 0.00 O ATOM 210 CB ARG A 14 -3.078 4.291 -0.035 1.00 0.00 C ATOM 211 CG ARG A 14 -4.426 3.688 -0.393 1.00 0.00 C ATOM 212 CD ARG A 14 -5.429 3.854 0.739 1.00 0.00 C ATOM 213 NE ARG A 14 -5.255 2.843 1.777 1.00 0.00 N ATOM 214 CZ ARG A 14 -5.513 1.552 1.597 1.00 0.00 C ATOM 215 NH1 ARG A 14 -5.954 1.119 0.424 1.00 0.00 N ATOM 216 NH2 ARG A 14 -5.330 0.692 2.591 1.00 0.00 N ATOM 0 H ARG A 14 -2.451 4.569 -2.401 1.00 0.00 H new ATOM 0 HA ARG A 14 -0.974 3.863 -0.156 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -2.967 4.293 1.049 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -3.057 5.331 -0.360 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -4.811 4.164 -1.295 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -4.303 2.629 -0.620 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -5.320 4.846 1.177 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -6.441 3.792 0.339 1.00 0.00 H new ATOM 0 HE ARG A 14 -4.917 3.144 2.691 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -6.096 1.777 -0.342 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -6.151 0.128 0.288 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -4.991 1.022 3.495 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -5.529 -0.299 2.451 1.00 0.00 H new ATOM 286 N ALA A 18 0.439 -2.231 1.312 1.00 0.00 N ATOM 287 CA ALA A 18 0.082 -3.530 1.868 1.00 0.00 C ATOM 288 C ALA A 18 1.143 -4.576 1.542 1.00 0.00 C ATOM 289 O ALA A 18 1.640 -5.269 2.431 1.00 0.00 O ATOM 290 CB ALA A 18 -1.277 -3.973 1.346 1.00 0.00 C ATOM 0 HA ALA A 18 0.027 -3.431 2.952 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -1.530 -4.945 1.770 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -2.033 -3.243 1.635 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -1.242 -4.049 0.259 1.00 0.00 H new ATOM 296 N VAL A 19 1.484 -4.688 0.263 1.00 0.00 N ATOM 297 CA VAL A 19 2.486 -5.650 -0.180 1.00 0.00 C ATOM 298 C VAL A 19 3.880 -5.248 0.290 1.00 0.00 C ATOM 299 O VAL A 19 4.625 -6.066 0.829 1.00 0.00 O ATOM 300 CB VAL A 19 2.494 -5.786 -1.715 1.00 0.00 C ATOM 301 CG1 VAL A 19 3.874 -6.192 -2.208 1.00 0.00 C ATOM 302 CG2 VAL A 19 1.441 -6.787 -2.165 1.00 0.00 C ATOM 0 H VAL A 19 1.081 -4.124 -0.485 1.00 0.00 H new ATOM 0 HA VAL A 19 2.219 -6.610 0.262 1.00 0.00 H new ATOM 0 HB VAL A 19 2.251 -4.817 -2.150 1.00 0.00 H new ATOM 0 HG11 VAL A 19 3.860 -6.283 -3.294 1.00 0.00 H new ATOM 0 HG12 VAL A 19 4.602 -5.435 -1.917 1.00 0.00 H new ATOM 0 HG13 VAL A 19 4.151 -7.150 -1.767 1.00 0.00 H new ATOM 0 HG21 VAL A 19 1.460 -6.871 -3.252 1.00 0.00 H new ATOM 0 HG22 VAL A 19 1.651 -7.760 -1.722 1.00 0.00 H new ATOM 0 HG23 VAL A 19 0.456 -6.448 -1.844 1.00 0.00 H new ATOM 312 N LYS A 20 4.226 -3.982 0.084 1.00 0.00 N ATOM 313 CA LYS A 20 5.529 -3.468 0.488 1.00 0.00 C ATOM 314 C LYS A 20 5.785 -3.738 1.967 1.00 0.00 C ATOM 315 O LYS A 20 6.926 -3.944 2.383 1.00 0.00 O ATOM 316 CB LYS A 20 5.617 -1.966 0.210 1.00 0.00 C ATOM 317 CG LYS A 20 5.185 -1.104 1.383 1.00 0.00 C ATOM 318 CD LYS A 20 5.207 0.373 1.028 1.00 0.00 C ATOM 319 CE LYS A 20 6.572 0.990 1.294 1.00 0.00 C ATOM 320 NZ LYS A 20 6.538 2.475 1.198 1.00 0.00 N ATOM 0 H LYS A 20 3.621 -3.292 -0.361 1.00 0.00 H new ATOM 0 HA LYS A 20 6.292 -3.984 -0.095 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.643 -1.714 -0.057 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.996 -1.728 -0.653 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.180 -1.389 1.695 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.845 -1.285 2.231 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.948 0.500 -0.023 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.449 0.899 1.609 1.00 0.00 H new ATOM 0 HE2 LYS A 20 6.915 0.698 2.287 1.00 0.00 H new ATOM 0 HE3 LYS A 20 7.294 0.596 0.579 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 7.487 2.857 1.386 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 6.235 2.754 0.243 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.868 2.853 1.898 1.00 0.00 H new ATOM 334 N LYS A 21 4.717 -3.738 2.757 1.00 0.00 N ATOM 335 CA LYS A 21 4.825 -3.985 4.190 1.00 0.00 C ATOM 336 C LYS A 21 5.340 -5.396 4.461 1.00 0.00 C ATOM 337 O LYS A 21 6.316 -5.581 5.189 1.00 0.00 O ATOM 338 CB LYS A 21 3.466 -3.788 4.866 1.00 0.00 C ATOM 339 CG LYS A 21 3.556 -3.614 6.373 1.00 0.00 C ATOM 340 CD LYS A 21 3.579 -4.954 7.089 1.00 0.00 C ATOM 341 CE LYS A 21 2.172 -5.466 7.358 1.00 0.00 C ATOM 342 NZ LYS A 21 1.662 -6.303 6.236 1.00 0.00 N ATOM 0 H LYS A 21 3.766 -3.570 2.429 1.00 0.00 H new ATOM 0 HA LYS A 21 5.537 -3.271 4.604 1.00 0.00 H new ATOM 0 HB2 LYS A 21 2.979 -2.913 4.436 1.00 0.00 H new ATOM 0 HB3 LYS A 21 2.832 -4.646 4.645 1.00 0.00 H new ATOM 0 HG2 LYS A 21 4.456 -3.052 6.622 1.00 0.00 H new ATOM 0 HG3 LYS A 21 2.707 -3.028 6.724 1.00 0.00 H new ATOM 0 HD2 LYS A 21 4.123 -5.681 6.486 1.00 0.00 H new ATOM 0 HD3 LYS A 21 4.118 -4.855 8.031 1.00 0.00 H new ATOM 0 HE2 LYS A 21 2.168 -6.051 8.278 1.00 0.00 H new ATOM 0 HE3 LYS A 21 1.502 -4.621 7.514 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 1.123 -7.106 6.619 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 1.043 -5.729 5.628 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 2.463 -6.659 5.677 1.00 0.00 H new ATOM 356 N TYR A 22 4.679 -6.385 3.871 1.00 0.00 N ATOM 357 CA TYR A 22 5.070 -7.779 4.050 1.00 0.00 C ATOM 358 C TYR A 22 6.353 -8.087 3.286 1.00 0.00 C ATOM 359 O TYR A 22 7.300 -8.648 3.839 1.00 0.00 O ATOM 360 CB TYR A 22 3.948 -8.708 3.583 1.00 0.00 C ATOM 361 CG TYR A 22 4.097 -9.163 2.149 1.00 0.00 C ATOM 362 CD1 TYR A 22 5.162 -9.967 1.761 1.00 0.00 C ATOM 363 CD2 TYR A 22 3.173 -8.788 1.181 1.00 0.00 C ATOM 364 CE1 TYR A 22 5.302 -10.384 0.451 1.00 0.00 C ATOM 365 CE2 TYR A 22 3.305 -9.202 -0.130 1.00 0.00 C ATOM 366 CZ TYR A 22 4.371 -9.999 -0.490 1.00 0.00 C ATOM 367 OH TYR A 22 4.506 -10.412 -1.796 1.00 0.00 O ATOM 0 H TYR A 22 3.870 -6.248 3.265 1.00 0.00 H new ATOM 0 HA TYR A 22 5.253 -7.946 5.111 1.00 0.00 H new ATOM 0 HB2 TYR A 22 3.918 -9.583 4.232 1.00 0.00 H new ATOM 0 HB3 TYR A 22 2.993 -8.195 3.695 1.00 0.00 H new ATOM 0 HD1 TYR A 22 5.893 -10.271 2.496 1.00 0.00 H new ATOM 0 HD2 TYR A 22 2.338 -8.162 1.459 1.00 0.00 H new ATOM 0 HE1 TYR A 22 6.136 -11.008 0.166 1.00 0.00 H new ATOM 0 HE2 TYR A 22 2.577 -8.903 -0.869 1.00 0.00 H new ATOM 0 HH TYR A 22 3.766 -10.055 -2.330 1.00 0.00 H new ATOM 377 N LEU A 23 6.377 -7.716 2.010 1.00 0.00 N ATOM 378 CA LEU A 23 7.545 -7.952 1.167 1.00 0.00 C ATOM 379 C LEU A 23 8.794 -7.329 1.781 1.00 0.00 C ATOM 380 O LEU A 23 9.902 -7.837 1.608 1.00 0.00 O ATOM 381 CB LEU A 23 7.311 -7.380 -0.232 1.00 0.00 C ATOM 382 CG LEU A 23 8.395 -6.440 -0.763 1.00 0.00 C ATOM 383 CD1 LEU A 23 8.141 -6.104 -2.224 1.00 0.00 C ATOM 384 CD2 LEU A 23 8.457 -5.172 0.076 1.00 0.00 C ATOM 0 H LEU A 23 5.602 -7.251 1.537 1.00 0.00 H new ATOM 0 HA LEU A 23 7.698 -9.029 1.092 1.00 0.00 H new ATOM 0 HB2 LEU A 23 7.205 -8.211 -0.929 1.00 0.00 H new ATOM 0 HB3 LEU A 23 6.362 -6.843 -0.229 1.00 0.00 H new ATOM 0 HG LEU A 23 9.357 -6.947 -0.691 1.00 0.00 H new ATOM 0 HD11 LEU A 23 8.922 -5.434 -2.584 1.00 0.00 H new ATOM 0 HD12 LEU A 23 8.147 -7.020 -2.814 1.00 0.00 H new ATOM 0 HD13 LEU A 23 7.171 -5.616 -2.322 1.00 0.00 H new ATOM 0 HD21 LEU A 23 9.233 -4.514 -0.315 1.00 0.00 H new ATOM 0 HD22 LEU A 23 7.495 -4.662 0.036 1.00 0.00 H new ATOM 0 HD23 LEU A 23 8.688 -5.430 1.110 1.00 0.00 H new ATOM 396 N ASN A 24 8.608 -6.228 2.501 1.00 0.00 N ATOM 397 CA ASN A 24 9.720 -5.537 3.143 1.00 0.00 C ATOM 398 C ASN A 24 10.269 -6.354 4.309 1.00 0.00 C ATOM 399 O ASN A 24 11.467 -6.330 4.588 1.00 0.00 O ATOM 400 CB ASN A 24 9.275 -4.159 3.637 1.00 0.00 C ATOM 401 CG ASN A 24 10.348 -3.463 4.452 1.00 0.00 C ATOM 402 OD1 ASN A 24 11.485 -3.191 3.824 1.00 0.00 O flip ATOM 403 ND2 ASN A 24 10.155 -3.173 5.633 1.00 0.00 N flip ATOM 0 H ASN A 24 7.697 -5.795 2.655 1.00 0.00 H new ATOM 0 HA ASN A 24 10.512 -5.413 2.405 1.00 0.00 H new ATOM 0 HB2 ASN A 24 9.012 -3.537 2.782 1.00 0.00 H new ATOM 0 HB3 ASN A 24 8.375 -4.266 4.242 1.00 0.00 H new ATOM 0 HD21 ASN A 24 9.265 -3.401 6.075 1.00 0.00 H new ATOM 0 HD22 ASN A 24 10.885 -2.704 6.169 1.00 0.00 H new ATOM 410 N SER A 25 9.383 -7.078 4.985 1.00 0.00 N ATOM 411 CA SER A 25 9.777 -7.901 6.123 1.00 0.00 C ATOM 412 C SER A 25 10.456 -9.185 5.655 1.00 0.00 C ATOM 413 O SER A 25 11.358 -9.699 6.317 1.00 0.00 O ATOM 414 CB SER A 25 8.557 -8.239 6.982 1.00 0.00 C ATOM 415 OG SER A 25 8.948 -8.726 8.254 1.00 0.00 O ATOM 0 H SER A 25 8.388 -7.112 4.765 1.00 0.00 H new ATOM 0 HA SER A 25 10.488 -7.332 6.723 1.00 0.00 H new ATOM 0 HB2 SER A 25 7.937 -7.351 7.104 1.00 0.00 H new ATOM 0 HB3 SER A 25 7.947 -8.986 6.475 1.00 0.00 H new ATOM 0 HG SER A 25 8.150 -8.933 8.784 1.00 0.00 H new ATOM 421 N ILE A 26 10.016 -9.696 4.511 1.00 0.00 N ATOM 422 CA ILE A 26 10.581 -10.919 3.954 1.00 0.00 C ATOM 423 C ILE A 26 11.592 -10.607 2.856 1.00 0.00 C ATOM 424 O ILE A 26 12.741 -11.048 2.912 1.00 0.00 O ATOM 425 CB ILE A 26 9.484 -11.835 3.379 1.00 0.00 C ATOM 426 CG1 ILE A 26 10.038 -12.665 2.220 1.00 0.00 C ATOM 427 CG2 ILE A 26 8.289 -11.010 2.924 1.00 0.00 C ATOM 428 CD1 ILE A 26 9.833 -12.023 0.865 1.00 0.00 C ATOM 0 H ILE A 26 9.270 -9.283 3.951 1.00 0.00 H new ATOM 0 HA ILE A 26 11.083 -11.435 4.772 1.00 0.00 H new ATOM 0 HB ILE A 26 9.153 -12.516 4.163 1.00 0.00 H new ATOM 0 HG12 ILE A 26 11.104 -12.829 2.378 1.00 0.00 H new ATOM 0 HG13 ILE A 26 9.561 -13.645 2.225 1.00 0.00 H new ATOM 0 HG21 ILE A 26 7.523 -11.672 2.520 1.00 0.00 H new ATOM 0 HG22 ILE A 26 7.883 -10.459 3.772 1.00 0.00 H new ATOM 0 HG23 ILE A 26 8.604 -10.307 2.153 1.00 0.00 H new ATOM 0 HD11 ILE A 26 10.250 -12.667 0.091 1.00 0.00 H new ATOM 0 HD12 ILE A 26 8.767 -11.884 0.686 1.00 0.00 H new ATOM 0 HD13 ILE A 26 10.334 -11.055 0.841 1.00 0.00 H new ATOM 440 N LEU A 27 11.159 -9.842 1.860 1.00 0.00 N ATOM 441 CA LEU A 27 12.028 -9.468 0.750 1.00 0.00 C ATOM 442 C LEU A 27 13.167 -8.573 1.227 1.00 0.00 C ATOM 443 O LEU A 27 14.281 -8.640 0.709 1.00 0.00 O ATOM 444 CB LEU A 27 11.222 -8.751 -0.335 1.00 0.00 C ATOM 445 CG LEU A 27 11.704 -8.951 -1.772 1.00 0.00 C ATOM 446 CD1 LEU A 27 10.536 -8.872 -2.743 1.00 0.00 C ATOM 447 CD2 LEU A 27 12.766 -7.921 -2.127 1.00 0.00 C ATOM 0 H LEU A 27 10.212 -9.469 1.798 1.00 0.00 H new ATOM 0 HA LEU A 27 12.457 -10.380 0.334 1.00 0.00 H new ATOM 0 HB2 LEU A 27 10.186 -9.085 -0.271 1.00 0.00 H new ATOM 0 HB3 LEU A 27 11.227 -7.683 -0.117 1.00 0.00 H new ATOM 0 HG LEU A 27 12.148 -9.943 -1.851 1.00 0.00 H new ATOM 0 HD11 LEU A 27 10.898 -9.017 -3.761 1.00 0.00 H new ATOM 0 HD12 LEU A 27 9.810 -9.649 -2.503 1.00 0.00 H new ATOM 0 HD13 LEU A 27 10.061 -7.894 -2.662 1.00 0.00 H new ATOM 0 HD21 LEU A 27 13.097 -8.079 -3.153 1.00 0.00 H new ATOM 0 HD22 LEU A 27 12.348 -6.919 -2.031 1.00 0.00 H new ATOM 0 HD23 LEU A 27 13.615 -8.026 -1.452 1.00 0.00 H new ATOM 459 N ASN A 28 12.881 -7.737 2.220 1.00 0.00 N ATOM 460 CA ASN A 28 13.882 -6.830 2.768 1.00 0.00 C ATOM 461 C ASN A 28 14.136 -7.128 4.243 1.00 0.00 C ATOM 462 O ASN A 28 14.794 -6.355 4.939 1.00 0.00 O ATOM 463 CB ASN A 28 13.431 -5.377 2.600 1.00 0.00 C ATOM 464 CG ASN A 28 14.268 -4.414 3.420 1.00 0.00 C ATOM 465 OD1 ASN A 28 13.815 -4.122 4.634 1.00 0.00 O flip ATOM 466 ND2 ASN A 28 15.309 -3.938 2.967 1.00 0.00 N flip ATOM 0 H ASN A 28 11.964 -7.669 2.661 1.00 0.00 H new ATOM 0 HA ASN A 28 14.812 -6.980 2.219 1.00 0.00 H new ATOM 0 HB2 ASN A 28 13.490 -5.100 1.547 1.00 0.00 H new ATOM 0 HB3 ASN A 28 12.385 -5.287 2.895 1.00 0.00 H new ATOM 0 HD21 ASN A 28 15.619 -4.190 2.029 1.00 0.00 H new ATOM 0 HD22 ASN A 28 15.861 -3.291 3.530 1.00 0.00 H new ATOM 473 N GLY A 29 13.610 -8.255 4.713 1.00 0.00 N ATOM 474 CA GLY A 29 13.791 -8.636 6.101 1.00 0.00 C ATOM 475 C GLY A 29 13.862 -10.139 6.286 1.00 0.00 C ATOM 476 O GLY A 29 13.861 -10.633 7.413 1.00 0.00 O ATOM 0 H GLY A 29 13.062 -8.911 4.157 1.00 0.00 H new ATOM 0 HA2 GLY A 29 14.706 -8.183 6.482 1.00 0.00 H new ATOM 0 HA3 GLY A 29 12.967 -8.239 6.694 1.00 0.00 H new