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 Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= -0.11 X(o=-0.11,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+ -137:sc= 0 (180deg=-0.179) 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 24 ASN :FLIP amide:sc= -1.73! F(o=-2.6,f=-1.7!) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN :FLIP amide:sc= -1.72! C(o=-2.5!,f=-1.7!) USER MOD ----------------------------------------------------------------- ATOM 52 N VAL A 5 -7.222 15.055 -8.880 1.00 0.00 N ATOM 53 CA VAL A 5 -7.212 13.768 -9.567 1.00 0.00 C ATOM 54 C VAL A 5 -6.239 12.799 -8.905 1.00 0.00 C ATOM 55 O VAL A 5 -6.489 11.595 -8.846 1.00 0.00 O ATOM 56 CB VAL A 5 -6.832 13.927 -11.051 1.00 0.00 C ATOM 57 CG1 VAL A 5 -5.506 14.661 -11.187 1.00 0.00 C ATOM 58 CG2 VAL A 5 -6.771 12.569 -11.733 1.00 0.00 C ATOM 0 HA VAL A 5 -8.223 13.365 -9.500 1.00 0.00 H new ATOM 0 HB VAL A 5 -7.601 14.522 -11.544 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -5.254 14.764 -12.242 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -5.589 15.650 -10.736 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -4.724 14.096 -10.680 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -6.501 12.700 -12.781 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -6.023 11.948 -11.241 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -7.745 12.085 -11.667 1.00 0.00 H new ATOM 68 N PHE A 6 -5.129 13.333 -8.407 1.00 0.00 N ATOM 69 CA PHE A 6 -4.116 12.515 -7.749 1.00 0.00 C ATOM 70 C PHE A 6 -4.728 11.705 -6.609 1.00 0.00 C ATOM 71 O PHE A 6 -4.190 10.674 -6.205 1.00 0.00 O ATOM 72 CB PHE A 6 -2.986 13.397 -7.213 1.00 0.00 C ATOM 73 CG PHE A 6 -1.980 12.647 -6.388 1.00 0.00 C ATOM 74 CD1 PHE A 6 -1.766 11.294 -6.594 1.00 0.00 C ATOM 75 CD2 PHE A 6 -1.248 13.296 -5.406 1.00 0.00 C ATOM 76 CE1 PHE A 6 -0.840 10.601 -5.837 1.00 0.00 C ATOM 77 CE2 PHE A 6 -0.321 12.608 -4.646 1.00 0.00 C ATOM 78 CZ PHE A 6 -0.118 11.259 -4.861 1.00 0.00 C ATOM 0 H PHE A 6 -4.908 14.328 -8.446 1.00 0.00 H new ATOM 0 HA PHE A 6 -3.709 11.823 -8.486 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -2.476 13.870 -8.052 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -3.415 14.197 -6.609 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -2.329 10.774 -7.355 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -1.404 14.351 -5.233 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -0.681 9.547 -6.009 1.00 0.00 H new ATOM 0 HE2 PHE A 6 0.244 13.125 -3.885 1.00 0.00 H new ATOM 0 HZ PHE A 6 0.604 10.719 -4.267 1.00 0.00 H new ATOM 88 N THR A 7 -5.857 12.181 -6.093 1.00 0.00 N ATOM 89 CA THR A 7 -6.542 11.504 -4.999 1.00 0.00 C ATOM 90 C THR A 7 -6.827 10.047 -5.346 1.00 0.00 C ATOM 91 O THR A 7 -6.702 9.161 -4.500 1.00 0.00 O ATOM 92 CB THR A 7 -7.868 12.204 -4.647 1.00 0.00 C ATOM 93 OG1 THR A 7 -7.610 13.382 -3.875 1.00 0.00 O ATOM 94 CG2 THR A 7 -8.783 11.271 -3.868 1.00 0.00 C ATOM 0 H THR A 7 -6.316 13.033 -6.415 1.00 0.00 H new ATOM 0 HA THR A 7 -5.877 11.546 -4.136 1.00 0.00 H new ATOM 0 HB THR A 7 -8.365 12.481 -5.577 1.00 0.00 H new ATOM 0 HG1 THR A 7 -8.458 13.822 -3.657 1.00 0.00 H new ATOM 0 HG21 THR A 7 -9.713 11.788 -3.631 1.00 0.00 H new ATOM 0 HG22 THR A 7 -9.001 10.389 -4.470 1.00 0.00 H new ATOM 0 HG23 THR A 7 -8.291 10.967 -2.944 1.00 0.00 H new ATOM 102 N ASP A 8 -7.208 9.805 -6.595 1.00 0.00 N ATOM 103 CA ASP A 8 -7.508 8.454 -7.055 1.00 0.00 C ATOM 104 C ASP A 8 -6.246 7.598 -7.088 1.00 0.00 C ATOM 105 O ASP A 8 -6.251 6.451 -6.643 1.00 0.00 O ATOM 106 CB ASP A 8 -8.148 8.496 -8.444 1.00 0.00 C ATOM 107 CG ASP A 8 -8.948 9.762 -8.676 1.00 0.00 C ATOM 108 OD1 ASP A 8 -9.822 10.073 -7.840 1.00 0.00 O ATOM 109 OD2 ASP A 8 -8.699 10.443 -9.692 1.00 0.00 O ATOM 0 H ASP A 8 -7.317 10.527 -7.307 1.00 0.00 H new ATOM 0 HA ASP A 8 -8.211 8.005 -6.353 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -7.369 8.418 -9.202 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -8.799 7.631 -8.567 1.00 0.00 H new ATOM 114 N ASN A 9 -5.167 8.163 -7.619 1.00 0.00 N ATOM 115 CA ASN A 9 -3.898 7.451 -7.711 1.00 0.00 C ATOM 116 C ASN A 9 -3.304 7.216 -6.326 1.00 0.00 C ATOM 117 O ASN A 9 -2.741 6.156 -6.052 1.00 0.00 O ATOM 118 CB ASN A 9 -2.910 8.236 -8.576 1.00 0.00 C ATOM 119 CG ASN A 9 -2.970 7.830 -10.036 1.00 0.00 C ATOM 120 OD1 ASN A 9 -1.948 7.521 -10.648 1.00 0.00 O ATOM 121 ND2 ASN A 9 -4.172 7.830 -10.601 1.00 0.00 N ATOM 0 H ASN A 9 -5.146 9.112 -7.992 1.00 0.00 H new ATOM 0 HA ASN A 9 -4.086 6.483 -8.175 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -3.122 9.302 -8.489 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -1.899 8.081 -8.200 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -4.275 7.566 -11.581 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -4.992 8.094 -10.055 1.00 0.00 H new ATOM 128 N TYR A 10 -3.434 8.212 -5.456 1.00 0.00 N ATOM 129 CA TYR A 10 -2.908 8.116 -4.100 1.00 0.00 C ATOM 130 C TYR A 10 -3.688 7.088 -3.285 1.00 0.00 C ATOM 131 O TYR A 10 -3.104 6.244 -2.605 1.00 0.00 O ATOM 132 CB TYR A 10 -2.966 9.480 -3.410 1.00 0.00 C ATOM 133 CG TYR A 10 -3.253 9.397 -1.928 1.00 0.00 C ATOM 134 CD1 TYR A 10 -2.419 8.682 -1.078 1.00 0.00 C ATOM 135 CD2 TYR A 10 -4.359 10.033 -1.377 1.00 0.00 C ATOM 136 CE1 TYR A 10 -2.677 8.602 0.277 1.00 0.00 C ATOM 137 CE2 TYR A 10 -4.624 9.960 -0.024 1.00 0.00 C ATOM 138 CZ TYR A 10 -3.781 9.244 0.799 1.00 0.00 C ATOM 139 OH TYR A 10 -4.042 9.168 2.148 1.00 0.00 O ATOM 0 H TYR A 10 -3.899 9.095 -5.666 1.00 0.00 H new ATOM 0 HA TYR A 10 -1.869 7.792 -4.163 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -2.017 9.994 -3.559 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -3.736 10.087 -3.887 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -1.553 8.180 -1.484 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -5.023 10.594 -2.018 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -2.019 8.041 0.923 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -5.487 10.461 0.388 1.00 0.00 H new ATOM 0 HH TYR A 10 -4.855 9.675 2.353 1.00 0.00 H new ATOM 149 N THR A 11 -5.013 7.165 -3.360 1.00 0.00 N ATOM 150 CA THR A 11 -5.874 6.243 -2.631 1.00 0.00 C ATOM 151 C THR A 11 -5.682 4.810 -3.115 1.00 0.00 C ATOM 152 O THR A 11 -5.585 3.881 -2.313 1.00 0.00 O ATOM 153 CB THR A 11 -7.359 6.627 -2.776 1.00 0.00 C ATOM 154 OG1 THR A 11 -8.073 6.285 -1.583 1.00 0.00 O ATOM 155 CG2 THR A 11 -7.986 5.920 -3.969 1.00 0.00 C ATOM 0 H THR A 11 -5.513 7.857 -3.919 1.00 0.00 H new ATOM 0 HA THR A 11 -5.590 6.310 -1.581 1.00 0.00 H new ATOM 0 HB THR A 11 -7.419 7.703 -2.938 1.00 0.00 H new ATOM 0 HG1 THR A 11 -9.016 6.534 -1.683 1.00 0.00 H new ATOM 0 HG21 THR A 11 -9.034 6.206 -4.052 1.00 0.00 H new ATOM 0 HG22 THR A 11 -7.459 6.206 -4.879 1.00 0.00 H new ATOM 0 HG23 THR A 11 -7.914 4.841 -3.832 1.00 0.00 H new ATOM 163 N ARG A 12 -5.626 4.638 -4.432 1.00 0.00 N ATOM 164 CA ARG A 12 -5.445 3.318 -5.023 1.00 0.00 C ATOM 165 C ARG A 12 -4.014 2.825 -4.826 1.00 0.00 C ATOM 166 O ARG A 12 -3.783 1.643 -4.569 1.00 0.00 O ATOM 167 CB ARG A 12 -5.783 3.353 -6.515 1.00 0.00 C ATOM 168 CG ARG A 12 -4.875 4.265 -7.324 1.00 0.00 C ATOM 169 CD ARG A 12 -3.660 3.517 -7.850 1.00 0.00 C ATOM 170 NE ARG A 12 -3.994 2.661 -8.986 1.00 0.00 N ATOM 171 CZ ARG A 12 -4.224 3.122 -10.210 1.00 0.00 C ATOM 172 NH1 ARG A 12 -4.157 4.423 -10.456 1.00 0.00 N ATOM 173 NH2 ARG A 12 -4.521 2.281 -11.192 1.00 0.00 N ATOM 0 H ARG A 12 -5.703 5.396 -5.110 1.00 0.00 H new ATOM 0 HA ARG A 12 -6.121 2.627 -4.520 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -5.720 2.342 -6.917 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -6.815 3.681 -6.637 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -5.433 4.688 -8.159 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -4.549 5.100 -6.703 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -2.894 4.233 -8.148 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -3.234 2.910 -7.051 1.00 0.00 H new ATOM 0 HE ARG A 12 -4.054 1.655 -8.830 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -3.928 5.073 -9.704 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -4.334 4.774 -11.397 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -4.573 1.279 -11.007 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -4.697 2.636 -12.132 1.00 0.00 H new ATOM 187 N LEU A 13 -3.058 3.739 -4.950 1.00 0.00 N ATOM 188 CA LEU A 13 -1.649 3.398 -4.785 1.00 0.00 C ATOM 189 C LEU A 13 -1.375 2.878 -3.378 1.00 0.00 C ATOM 190 O LEU A 13 -0.509 2.026 -3.178 1.00 0.00 O ATOM 191 CB LEU A 13 -0.772 4.618 -5.070 1.00 0.00 C ATOM 192 CG LEU A 13 0.730 4.432 -4.852 1.00 0.00 C ATOM 193 CD1 LEU A 13 1.079 4.589 -3.380 1.00 0.00 C ATOM 194 CD2 LEU A 13 1.178 3.071 -5.367 1.00 0.00 C ATOM 0 H LEU A 13 -3.232 4.721 -5.164 1.00 0.00 H new ATOM 0 HA LEU A 13 -1.406 2.609 -5.497 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.934 4.923 -6.104 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.111 5.439 -4.439 1.00 0.00 H new ATOM 0 HG LEU A 13 1.258 5.203 -5.413 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.152 4.453 -3.244 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.794 5.585 -3.043 1.00 0.00 H new ATOM 0 HD13 LEU A 13 0.542 3.841 -2.797 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.249 2.955 -5.204 1.00 0.00 H new ATOM 0 HD22 LEU A 13 0.643 2.286 -4.833 1.00 0.00 H new ATOM 0 HD23 LEU A 13 0.963 2.997 -6.433 1.00 0.00 H new ATOM 206 N ARG A 14 -2.119 3.395 -2.406 1.00 0.00 N ATOM 207 CA ARG A 14 -1.957 2.982 -1.017 1.00 0.00 C ATOM 208 C ARG A 14 -2.151 1.475 -0.872 1.00 0.00 C ATOM 209 O ARG A 14 -1.649 0.862 0.070 1.00 0.00 O ATOM 210 CB ARG A 14 -2.952 3.724 -0.123 1.00 0.00 C ATOM 211 CG ARG A 14 -4.280 3.002 0.040 1.00 0.00 C ATOM 212 CD ARG A 14 -5.386 3.957 0.459 1.00 0.00 C ATOM 213 NE ARG A 14 -6.687 3.296 0.521 1.00 0.00 N ATOM 214 CZ ARG A 14 -7.736 3.796 1.164 1.00 0.00 C ATOM 215 NH1 ARG A 14 -7.638 4.957 1.797 1.00 0.00 N ATOM 216 NH2 ARG A 14 -8.886 3.135 1.174 1.00 0.00 N ATOM 0 H ARG A 14 -2.840 4.101 -2.555 1.00 0.00 H new ATOM 0 HA ARG A 14 -0.943 3.232 -0.705 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -2.505 3.871 0.860 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -3.135 4.714 -0.541 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -4.551 2.520 -0.899 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -4.177 2.213 0.785 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -5.148 4.381 1.435 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -5.434 4.787 -0.246 1.00 0.00 H new ATOM 0 HE ARG A 14 -6.796 2.401 0.044 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -6.755 5.468 1.791 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -8.445 5.339 2.290 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -8.965 2.242 0.688 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -9.691 3.520 1.668 1.00 0.00 H new ATOM 286 N ALA A 18 0.793 -2.223 0.542 1.00 0.00 N ATOM 287 CA ALA A 18 0.576 -3.398 1.376 1.00 0.00 C ATOM 288 C ALA A 18 1.647 -4.454 1.127 1.00 0.00 C ATOM 289 O ALA A 18 2.075 -5.150 2.048 1.00 0.00 O ATOM 290 CB ALA A 18 -0.808 -3.977 1.124 1.00 0.00 C ATOM 0 HA ALA A 18 0.644 -3.089 2.419 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -0.956 -4.854 1.754 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.564 -3.229 1.361 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -0.897 -4.264 0.076 1.00 0.00 H new ATOM 296 N VAL A 19 2.077 -4.571 -0.126 1.00 0.00 N ATOM 297 CA VAL A 19 3.098 -5.542 -0.497 1.00 0.00 C ATOM 298 C VAL A 19 4.458 -5.154 0.072 1.00 0.00 C ATOM 299 O VAL A 19 5.142 -5.972 0.688 1.00 0.00 O ATOM 300 CB VAL A 19 3.214 -5.679 -2.027 1.00 0.00 C ATOM 301 CG1 VAL A 19 4.643 -6.015 -2.426 1.00 0.00 C ATOM 302 CG2 VAL A 19 2.246 -6.732 -2.542 1.00 0.00 C ATOM 0 H VAL A 19 1.733 -4.004 -0.901 1.00 0.00 H new ATOM 0 HA VAL A 19 2.791 -6.500 -0.077 1.00 0.00 H new ATOM 0 HB VAL A 19 2.951 -4.724 -2.481 1.00 0.00 H new ATOM 0 HG11 VAL A 19 4.706 -6.108 -3.510 1.00 0.00 H new ATOM 0 HG12 VAL A 19 5.311 -5.221 -2.091 1.00 0.00 H new ATOM 0 HG13 VAL A 19 4.938 -6.957 -1.963 1.00 0.00 H new ATOM 0 HG21 VAL A 19 2.341 -6.816 -3.625 1.00 0.00 H new ATOM 0 HG22 VAL A 19 2.476 -7.693 -2.082 1.00 0.00 H new ATOM 0 HG23 VAL A 19 1.226 -6.443 -2.289 1.00 0.00 H new ATOM 312 N LYS A 20 4.845 -3.901 -0.137 1.00 0.00 N ATOM 313 CA LYS A 20 6.123 -3.401 0.357 1.00 0.00 C ATOM 314 C LYS A 20 6.251 -3.627 1.860 1.00 0.00 C ATOM 315 O LYS A 20 7.352 -3.820 2.377 1.00 0.00 O ATOM 316 CB LYS A 20 6.268 -1.911 0.039 1.00 0.00 C ATOM 317 CG LYS A 20 5.440 -1.013 0.942 1.00 0.00 C ATOM 318 CD LYS A 20 6.108 0.335 1.152 1.00 0.00 C ATOM 319 CE LYS A 20 5.827 1.282 -0.004 1.00 0.00 C ATOM 320 NZ LYS A 20 6.801 1.104 -1.117 1.00 0.00 N ATOM 0 H LYS A 20 4.291 -3.212 -0.646 1.00 0.00 H new ATOM 0 HA LYS A 20 6.919 -3.952 -0.144 1.00 0.00 H new ATOM 0 HB2 LYS A 20 7.318 -1.630 0.125 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.976 -1.739 -0.997 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.453 -0.866 0.504 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.292 -1.501 1.905 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.751 0.778 2.082 1.00 0.00 H new ATOM 0 HD3 LYS A 20 7.184 0.197 1.257 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.816 1.112 -0.375 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.867 2.311 0.352 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 7.098 2.036 -1.471 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 7.633 0.584 -0.771 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.354 0.567 -1.887 1.00 0.00 H new ATOM 334 N LYS A 21 5.120 -3.602 2.556 1.00 0.00 N ATOM 335 CA LYS A 21 5.105 -3.806 3.999 1.00 0.00 C ATOM 336 C LYS A 21 5.554 -5.220 4.353 1.00 0.00 C ATOM 337 O LYS A 21 6.460 -5.409 5.165 1.00 0.00 O ATOM 338 CB LYS A 21 3.702 -3.551 4.556 1.00 0.00 C ATOM 339 CG LYS A 21 3.458 -2.105 4.949 1.00 0.00 C ATOM 340 CD LYS A 21 4.409 -1.656 6.046 1.00 0.00 C ATOM 341 CE LYS A 21 3.800 -0.552 6.896 1.00 0.00 C ATOM 342 NZ LYS A 21 4.844 0.285 7.549 1.00 0.00 N ATOM 0 H LYS A 21 4.201 -3.442 2.143 1.00 0.00 H new ATOM 0 HA LYS A 21 5.802 -3.099 4.448 1.00 0.00 H new ATOM 0 HB2 LYS A 21 2.965 -3.845 3.809 1.00 0.00 H new ATOM 0 HB3 LYS A 21 3.545 -4.187 5.427 1.00 0.00 H new ATOM 0 HG2 LYS A 21 3.580 -1.464 4.076 1.00 0.00 H new ATOM 0 HG3 LYS A 21 2.429 -1.988 5.288 1.00 0.00 H new ATOM 0 HD2 LYS A 21 4.662 -2.506 6.679 1.00 0.00 H new ATOM 0 HD3 LYS A 21 5.339 -1.302 5.600 1.00 0.00 H new ATOM 0 HE2 LYS A 21 3.166 0.079 6.272 1.00 0.00 H new ATOM 0 HE3 LYS A 21 3.158 -0.993 7.659 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 4.388 1.026 8.119 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 5.433 -0.312 8.164 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 5.441 0.727 6.821 1.00 0.00 H new ATOM 356 N TYR A 22 4.917 -6.210 3.738 1.00 0.00 N ATOM 357 CA TYR A 22 5.251 -7.607 3.990 1.00 0.00 C ATOM 358 C TYR A 22 6.586 -7.972 3.348 1.00 0.00 C ATOM 359 O TYR A 22 7.462 -8.550 3.994 1.00 0.00 O ATOM 360 CB TYR A 22 4.148 -8.521 3.453 1.00 0.00 C ATOM 361 CG TYR A 22 4.397 -9.008 2.044 1.00 0.00 C ATOM 362 CD1 TYR A 22 5.472 -9.841 1.755 1.00 0.00 C ATOM 363 CD2 TYR A 22 3.560 -8.634 1.000 1.00 0.00 C ATOM 364 CE1 TYR A 22 5.704 -10.288 0.469 1.00 0.00 C ATOM 365 CE2 TYR A 22 3.784 -9.077 -0.289 1.00 0.00 C ATOM 366 CZ TYR A 22 4.857 -9.903 -0.550 1.00 0.00 C ATOM 367 OH TYR A 22 5.084 -10.346 -1.833 1.00 0.00 O ATOM 0 H TYR A 22 4.166 -6.071 3.061 1.00 0.00 H new ATOM 0 HA TYR A 22 5.337 -7.745 5.068 1.00 0.00 H new ATOM 0 HB2 TYR A 22 4.048 -9.382 4.114 1.00 0.00 H new ATOM 0 HB3 TYR A 22 3.199 -7.986 3.481 1.00 0.00 H new ATOM 0 HD1 TYR A 22 6.137 -10.144 2.550 1.00 0.00 H new ATOM 0 HD2 TYR A 22 2.720 -7.986 1.200 1.00 0.00 H new ATOM 0 HE1 TYR A 22 6.544 -10.935 0.262 1.00 0.00 H new ATOM 0 HE2 TYR A 22 3.122 -8.778 -1.088 1.00 0.00 H new ATOM 0 HH TYR A 22 4.396 -9.985 -2.430 1.00 0.00 H new ATOM 377 N LEU A 23 6.736 -7.629 2.073 1.00 0.00 N ATOM 378 CA LEU A 23 7.964 -7.919 1.342 1.00 0.00 C ATOM 379 C LEU A 23 9.181 -7.377 2.086 1.00 0.00 C ATOM 380 O LEU A 23 10.258 -7.970 2.048 1.00 0.00 O ATOM 381 CB LEU A 23 7.900 -7.315 -0.062 1.00 0.00 C ATOM 382 CG LEU A 23 9.101 -6.467 -0.483 1.00 0.00 C ATOM 383 CD1 LEU A 23 9.040 -6.157 -1.971 1.00 0.00 C ATOM 384 CD2 LEU A 23 9.158 -5.182 0.330 1.00 0.00 C ATOM 0 H LEU A 23 6.022 -7.150 1.524 1.00 0.00 H new ATOM 0 HA LEU A 23 8.063 -9.002 1.261 1.00 0.00 H new ATOM 0 HB2 LEU A 23 7.784 -8.127 -0.780 1.00 0.00 H new ATOM 0 HB3 LEU A 23 7.004 -6.699 -0.130 1.00 0.00 H new ATOM 0 HG LEU A 23 10.010 -7.036 -0.289 1.00 0.00 H new ATOM 0 HD11 LEU A 23 9.902 -5.553 -2.252 1.00 0.00 H new ATOM 0 HD12 LEU A 23 9.049 -7.088 -2.537 1.00 0.00 H new ATOM 0 HD13 LEU A 23 8.125 -5.607 -2.191 1.00 0.00 H new ATOM 0 HD21 LEU A 23 10.019 -4.591 0.017 1.00 0.00 H new ATOM 0 HD22 LEU A 23 8.246 -4.608 0.168 1.00 0.00 H new ATOM 0 HD23 LEU A 23 9.250 -5.425 1.389 1.00 0.00 H new ATOM 396 N ASN A 24 9.000 -6.248 2.764 1.00 0.00 N ATOM 397 CA ASN A 24 10.082 -5.627 3.518 1.00 0.00 C ATOM 398 C ASN A 24 10.437 -6.460 4.746 1.00 0.00 C ATOM 399 O ASN A 24 11.595 -6.512 5.161 1.00 0.00 O ATOM 400 CB ASN A 24 9.689 -4.212 3.944 1.00 0.00 C ATOM 401 CG ASN A 24 10.041 -3.174 2.896 1.00 0.00 C ATOM 402 OD1 ASN A 24 11.272 -3.229 2.400 1.00 0.00 O flip ATOM 403 ND2 ASN A 24 9.217 -2.332 2.538 1.00 0.00 N flip ATOM 0 H ASN A 24 8.114 -5.745 2.806 1.00 0.00 H new ATOM 0 HA ASN A 24 10.958 -5.574 2.871 1.00 0.00 H new ATOM 0 HB2 ASN A 24 8.617 -4.179 4.139 1.00 0.00 H new ATOM 0 HB3 ASN A 24 10.191 -3.965 4.879 1.00 0.00 H new ATOM 0 HD21 ASN A 24 8.282 -2.327 2.946 1.00 0.00 H new ATOM 0 HD22 ASN A 24 9.469 -1.639 1.833 1.00 0.00 H new ATOM 410 N SER A 25 9.431 -7.111 5.324 1.00 0.00 N ATOM 411 CA SER A 25 9.636 -7.939 6.507 1.00 0.00 C ATOM 412 C SER A 25 10.267 -9.276 6.131 1.00 0.00 C ATOM 413 O SER A 25 11.067 -9.830 6.885 1.00 0.00 O ATOM 414 CB SER A 25 8.306 -8.174 7.226 1.00 0.00 C ATOM 415 OG SER A 25 8.513 -8.464 8.598 1.00 0.00 O ATOM 0 H SER A 25 8.467 -7.081 4.992 1.00 0.00 H new ATOM 0 HA SER A 25 10.316 -7.412 7.177 1.00 0.00 H new ATOM 0 HB2 SER A 25 7.675 -7.290 7.129 1.00 0.00 H new ATOM 0 HB3 SER A 25 7.774 -8.999 6.753 1.00 0.00 H new ATOM 0 HG SER A 25 7.648 -8.609 9.036 1.00 0.00 H new ATOM 421 N ILE A 26 9.901 -9.788 4.961 1.00 0.00 N ATOM 422 CA ILE A 26 10.432 -11.059 4.484 1.00 0.00 C ATOM 423 C ILE A 26 11.543 -10.842 3.462 1.00 0.00 C ATOM 424 O ILE A 26 12.655 -11.348 3.620 1.00 0.00 O ATOM 425 CB ILE A 26 9.329 -11.927 3.851 1.00 0.00 C ATOM 426 CG1 ILE A 26 9.919 -12.825 2.762 1.00 0.00 C ATOM 427 CG2 ILE A 26 8.225 -11.049 3.281 1.00 0.00 C ATOM 428 CD1 ILE A 26 9.862 -12.215 1.379 1.00 0.00 C ATOM 0 H ILE A 26 9.239 -9.342 4.326 1.00 0.00 H new ATOM 0 HA ILE A 26 10.838 -11.578 5.353 1.00 0.00 H new ATOM 0 HB ILE A 26 8.898 -12.562 4.625 1.00 0.00 H new ATOM 0 HG12 ILE A 26 10.957 -13.048 3.009 1.00 0.00 H new ATOM 0 HG13 ILE A 26 9.382 -13.774 2.754 1.00 0.00 H new ATOM 0 HG21 ILE A 26 7.453 -11.677 2.837 1.00 0.00 H new ATOM 0 HG22 ILE A 26 7.789 -10.448 4.079 1.00 0.00 H new ATOM 0 HG23 ILE A 26 8.641 -10.391 2.518 1.00 0.00 H new ATOM 0 HD11 ILE A 26 10.297 -12.907 0.658 1.00 0.00 H new ATOM 0 HD12 ILE A 26 8.824 -12.017 1.111 1.00 0.00 H new ATOM 0 HD13 ILE A 26 10.423 -11.281 1.370 1.00 0.00 H new ATOM 440 N LEU A 27 11.235 -10.086 2.414 1.00 0.00 N ATOM 441 CA LEU A 27 12.207 -9.800 1.365 1.00 0.00 C ATOM 442 C LEU A 27 13.373 -8.981 1.912 1.00 0.00 C ATOM 443 O LEU A 27 14.489 -9.054 1.400 1.00 0.00 O ATOM 444 CB LEU A 27 11.538 -9.049 0.212 1.00 0.00 C ATOM 445 CG LEU A 27 12.063 -9.364 -1.189 1.00 0.00 C ATOM 446 CD1 LEU A 27 12.264 -10.862 -1.359 1.00 0.00 C ATOM 447 CD2 LEU A 27 11.112 -8.827 -2.248 1.00 0.00 C ATOM 0 H LEU A 27 10.320 -9.660 2.268 1.00 0.00 H new ATOM 0 HA LEU A 27 12.595 -10.749 0.995 1.00 0.00 H new ATOM 0 HB2 LEU A 27 10.470 -9.266 0.235 1.00 0.00 H new ATOM 0 HB3 LEU A 27 11.650 -7.979 0.388 1.00 0.00 H new ATOM 0 HG LEU A 27 13.028 -8.873 -1.314 1.00 0.00 H new ATOM 0 HD11 LEU A 27 12.638 -11.067 -2.362 1.00 0.00 H new ATOM 0 HD12 LEU A 27 12.985 -11.218 -0.623 1.00 0.00 H new ATOM 0 HD13 LEU A 27 11.313 -11.375 -1.214 1.00 0.00 H new ATOM 0 HD21 LEU A 27 11.502 -9.060 -3.239 1.00 0.00 H new ATOM 0 HD22 LEU A 27 10.132 -9.289 -2.125 1.00 0.00 H new ATOM 0 HD23 LEU A 27 11.020 -7.746 -2.140 1.00 0.00 H new ATOM 459 N ASN A 28 13.105 -8.204 2.956 1.00 0.00 N ATOM 460 CA ASN A 28 14.131 -7.373 3.574 1.00 0.00 C ATOM 461 C ASN A 28 14.216 -7.638 5.074 1.00 0.00 C ATOM 462 O ASN A 28 14.903 -6.924 5.803 1.00 0.00 O ATOM 463 CB ASN A 28 13.839 -5.893 3.321 1.00 0.00 C ATOM 464 CG ASN A 28 14.686 -4.980 4.187 1.00 0.00 C ATOM 465 OD1 ASN A 28 14.171 -4.632 5.360 1.00 0.00 O flip ATOM 466 ND2 ASN A 28 15.790 -4.592 3.804 1.00 0.00 N flip ATOM 0 H ASN A 28 12.186 -8.133 3.392 1.00 0.00 H new ATOM 0 HA ASN A 28 15.090 -7.629 3.124 1.00 0.00 H new ATOM 0 HB2 ASN A 28 14.020 -5.664 2.271 1.00 0.00 H new ATOM 0 HB3 ASN A 28 12.784 -5.696 3.513 1.00 0.00 H new ATOM 0 HD21 ASN A 28 16.146 -4.885 2.894 1.00 0.00 H new ATOM 0 HD22 ASN A 28 16.348 -3.978 4.396 1.00 0.00 H new ATOM 473 N GLY A 29 13.511 -8.670 5.528 1.00 0.00 N ATOM 474 CA GLY A 29 13.520 -9.011 6.938 1.00 0.00 C ATOM 475 C GLY A 29 14.865 -8.755 7.588 1.00 0.00 C ATOM 476 O GLY A 29 15.813 -9.514 7.388 1.00 0.00 O ATOM 0 H GLY A 29 12.934 -9.276 4.944 1.00 0.00 H new ATOM 0 HA2 GLY A 29 12.755 -8.431 7.454 1.00 0.00 H new ATOM 0 HA3 GLY A 29 13.257 -10.062 7.056 1.00 0.00 H new