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= -0.212 F(o=-4.1,f=-1.8) USER MOD Set 1.2: A 28 ASN :FLIP amide:sc= -1.61! C(o=-3.8!,f=-1.8!) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= -0.0813 X(o=-0.081,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+ 164:sc=-0.00661 (180deg=-0.101) 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 -7.094 14.857 -8.919 1.00 0.00 N ATOM 53 CA VAL A 5 -6.872 13.629 -9.673 1.00 0.00 C ATOM 54 C VAL A 5 -5.915 12.698 -8.938 1.00 0.00 C ATOM 55 O VAL A 5 -6.105 11.481 -8.923 1.00 0.00 O ATOM 56 CB VAL A 5 -6.308 13.926 -11.075 1.00 0.00 C ATOM 57 CG1 VAL A 5 -4.987 14.674 -10.972 1.00 0.00 C ATOM 58 CG2 VAL A 5 -6.139 12.637 -11.865 1.00 0.00 C ATOM 0 HA VAL A 5 -7.841 13.141 -9.776 1.00 0.00 H new ATOM 0 HB VAL A 5 -7.017 14.561 -11.606 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -4.604 14.875 -11.972 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -5.142 15.616 -10.447 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -4.267 14.067 -10.423 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -5.740 12.866 -12.853 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -5.450 11.976 -11.339 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -7.106 12.145 -11.970 1.00 0.00 H new ATOM 68 N PHE A 6 -4.886 13.277 -8.329 1.00 0.00 N ATOM 69 CA PHE A 6 -3.897 12.498 -7.592 1.00 0.00 C ATOM 70 C PHE A 6 -4.569 11.634 -6.528 1.00 0.00 C ATOM 71 O PHE A 6 -4.016 10.624 -6.092 1.00 0.00 O ATOM 72 CB PHE A 6 -2.871 13.426 -6.938 1.00 0.00 C ATOM 73 CG PHE A 6 -1.904 12.710 -6.039 1.00 0.00 C ATOM 74 CD1 PHE A 6 -1.601 11.374 -6.248 1.00 0.00 C ATOM 75 CD2 PHE A 6 -1.297 13.374 -4.985 1.00 0.00 C ATOM 76 CE1 PHE A 6 -0.712 10.713 -5.422 1.00 0.00 C ATOM 77 CE2 PHE A 6 -0.406 12.718 -4.156 1.00 0.00 C ATOM 78 CZ PHE A 6 -0.114 11.386 -4.374 1.00 0.00 C ATOM 0 H PHE A 6 -4.715 14.283 -8.331 1.00 0.00 H new ATOM 0 HA PHE A 6 -3.387 11.843 -8.298 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -2.314 13.946 -7.718 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -3.397 14.187 -6.361 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -2.065 10.843 -7.066 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -1.522 14.415 -4.809 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -0.485 9.671 -5.595 1.00 0.00 H new ATOM 0 HE2 PHE A 6 0.061 13.247 -3.339 1.00 0.00 H new ATOM 0 HZ PHE A 6 0.580 10.871 -3.727 1.00 0.00 H new ATOM 88 N THR A 7 -5.765 12.039 -6.114 1.00 0.00 N ATOM 89 CA THR A 7 -6.513 11.305 -5.101 1.00 0.00 C ATOM 90 C THR A 7 -6.684 9.843 -5.496 1.00 0.00 C ATOM 91 O THR A 7 -6.594 8.948 -4.656 1.00 0.00 O ATOM 92 CB THR A 7 -7.902 11.928 -4.865 1.00 0.00 C ATOM 93 OG1 THR A 7 -7.781 13.102 -4.056 1.00 0.00 O ATOM 94 CG2 THR A 7 -8.833 10.933 -4.189 1.00 0.00 C ATOM 0 H THR A 7 -6.237 12.872 -6.465 1.00 0.00 H new ATOM 0 HA THR A 7 -5.936 11.364 -4.178 1.00 0.00 H new ATOM 0 HB THR A 7 -8.325 12.197 -5.833 1.00 0.00 H new ATOM 0 HG1 THR A 7 -8.668 13.493 -3.912 1.00 0.00 H new ATOM 0 HG21 THR A 7 -9.808 11.395 -4.033 1.00 0.00 H new ATOM 0 HG22 THR A 7 -8.946 10.053 -4.822 1.00 0.00 H new ATOM 0 HG23 THR A 7 -8.413 10.637 -3.228 1.00 0.00 H new ATOM 102 N ASP A 8 -6.932 9.607 -6.780 1.00 0.00 N ATOM 103 CA ASP A 8 -7.114 8.253 -7.288 1.00 0.00 C ATOM 104 C ASP A 8 -5.811 7.464 -7.213 1.00 0.00 C ATOM 105 O ASP A 8 -5.795 6.311 -6.785 1.00 0.00 O ATOM 106 CB ASP A 8 -7.620 8.289 -8.731 1.00 0.00 C ATOM 107 CG ASP A 8 -8.455 9.521 -9.020 1.00 0.00 C ATOM 108 OD1 ASP A 8 -9.542 9.656 -8.419 1.00 0.00 O ATOM 109 OD2 ASP A 8 -8.022 10.351 -9.846 1.00 0.00 O ATOM 0 H ASP A 8 -7.012 10.337 -7.488 1.00 0.00 H new ATOM 0 HA ASP A 8 -7.856 7.755 -6.664 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -6.769 8.262 -9.412 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -8.214 7.396 -8.927 1.00 0.00 H new ATOM 114 N ASN A 9 -4.719 8.094 -7.634 1.00 0.00 N ATOM 115 CA ASN A 9 -3.410 7.450 -7.616 1.00 0.00 C ATOM 116 C ASN A 9 -2.935 7.222 -6.184 1.00 0.00 C ATOM 117 O ASN A 9 -2.344 6.188 -5.872 1.00 0.00 O ATOM 118 CB ASN A 9 -2.390 8.302 -8.374 1.00 0.00 C ATOM 119 CG ASN A 9 -2.293 7.921 -9.839 1.00 0.00 C ATOM 120 OD1 ASN A 9 -1.206 7.653 -10.351 1.00 0.00 O ATOM 121 ND2 ASN A 9 -3.432 7.895 -10.520 1.00 0.00 N ATOM 0 H ASN A 9 -4.714 9.049 -7.992 1.00 0.00 H new ATOM 0 HA ASN A 9 -3.502 6.481 -8.107 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -2.666 9.353 -8.292 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -1.411 8.193 -7.907 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -3.429 7.645 -11.509 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -4.310 8.125 -10.054 1.00 0.00 H new ATOM 128 N TYR A 10 -3.199 8.194 -5.318 1.00 0.00 N ATOM 129 CA TYR A 10 -2.797 8.101 -3.919 1.00 0.00 C ATOM 130 C TYR A 10 -3.596 7.023 -3.194 1.00 0.00 C ATOM 131 O TYR A 10 -3.037 6.200 -2.467 1.00 0.00 O ATOM 132 CB TYR A 10 -2.987 9.448 -3.221 1.00 0.00 C ATOM 133 CG TYR A 10 -3.407 9.327 -1.774 1.00 0.00 C ATOM 134 CD1 TYR A 10 -2.530 8.837 -0.814 1.00 0.00 C ATOM 135 CD2 TYR A 10 -4.682 9.700 -1.367 1.00 0.00 C ATOM 136 CE1 TYR A 10 -2.910 8.724 0.509 1.00 0.00 C ATOM 137 CE2 TYR A 10 -5.070 9.592 -0.045 1.00 0.00 C ATOM 138 CZ TYR A 10 -4.180 9.103 0.889 1.00 0.00 C ATOM 139 OH TYR A 10 -4.564 8.992 2.206 1.00 0.00 O ATOM 0 H TYR A 10 -3.689 9.055 -5.560 1.00 0.00 H new ATOM 0 HA TYR A 10 -1.742 7.829 -3.888 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -2.054 10.010 -3.274 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -3.738 10.025 -3.761 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -1.534 8.539 -1.107 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -5.382 10.081 -2.096 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -2.216 8.341 1.242 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -6.064 9.889 0.255 1.00 0.00 H new ATOM 0 HH TYR A 10 -5.488 9.302 2.305 1.00 0.00 H new ATOM 149 N THR A 11 -4.910 7.032 -3.397 1.00 0.00 N ATOM 150 CA THR A 11 -5.788 6.056 -2.763 1.00 0.00 C ATOM 151 C THR A 11 -5.482 4.644 -3.248 1.00 0.00 C ATOM 152 O THR A 11 -5.418 3.705 -2.454 1.00 0.00 O ATOM 153 CB THR A 11 -7.271 6.372 -3.040 1.00 0.00 C ATOM 154 OG1 THR A 11 -8.073 5.974 -1.923 1.00 0.00 O ATOM 155 CG2 THR A 11 -7.750 5.658 -4.295 1.00 0.00 C ATOM 0 H THR A 11 -5.389 7.704 -3.996 1.00 0.00 H new ATOM 0 HA THR A 11 -5.605 6.116 -1.690 1.00 0.00 H new ATOM 0 HB THR A 11 -7.369 7.447 -3.192 1.00 0.00 H new ATOM 0 HG1 THR A 11 -9.014 6.180 -2.106 1.00 0.00 H new ATOM 0 HG21 THR A 11 -8.799 5.896 -4.471 1.00 0.00 H new ATOM 0 HG22 THR A 11 -7.156 5.985 -5.149 1.00 0.00 H new ATOM 0 HG23 THR A 11 -7.639 4.581 -4.166 1.00 0.00 H new ATOM 163 N ARG A 12 -5.293 4.500 -4.556 1.00 0.00 N ATOM 164 CA ARG A 12 -4.994 3.201 -5.146 1.00 0.00 C ATOM 165 C ARG A 12 -3.565 2.773 -4.821 1.00 0.00 C ATOM 166 O ARG A 12 -3.308 1.605 -4.525 1.00 0.00 O ATOM 167 CB ARG A 12 -5.191 3.248 -6.662 1.00 0.00 C ATOM 168 CG ARG A 12 -4.256 4.217 -7.368 1.00 0.00 C ATOM 169 CD ARG A 12 -2.964 3.535 -7.792 1.00 0.00 C ATOM 170 NE ARG A 12 -3.127 2.775 -9.029 1.00 0.00 N ATOM 171 CZ ARG A 12 -3.200 3.336 -10.231 1.00 0.00 C ATOM 172 NH1 ARG A 12 -3.126 4.653 -10.358 1.00 0.00 N ATOM 173 NH2 ARG A 12 -3.348 2.577 -11.310 1.00 0.00 N ATOM 0 H ARG A 12 -5.342 5.267 -5.227 1.00 0.00 H new ATOM 0 HA ARG A 12 -5.681 2.469 -4.720 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -5.041 2.249 -7.071 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -6.222 3.529 -6.877 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -4.754 4.632 -8.244 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -4.028 5.052 -6.706 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -2.185 4.286 -7.928 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -2.629 2.868 -6.998 1.00 0.00 H new ATOM 0 HE ARG A 12 -3.188 1.759 -8.966 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -3.013 5.240 -9.531 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -3.182 5.080 -11.283 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -3.406 1.563 -11.216 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -3.404 3.008 -12.233 1.00 0.00 H new ATOM 187 N LEU A 13 -2.640 3.724 -4.880 1.00 0.00 N ATOM 188 CA LEU A 13 -1.237 3.445 -4.593 1.00 0.00 C ATOM 189 C LEU A 13 -1.056 3.001 -3.145 1.00 0.00 C ATOM 190 O LEU A 13 -0.195 2.175 -2.842 1.00 0.00 O ATOM 191 CB LEU A 13 -0.384 4.685 -4.869 1.00 0.00 C ATOM 192 CG LEU A 13 1.114 4.542 -4.597 1.00 0.00 C ATOM 193 CD1 LEU A 13 1.403 4.689 -3.112 1.00 0.00 C ATOM 194 CD2 LEU A 13 1.625 3.204 -5.112 1.00 0.00 C ATOM 0 H LEU A 13 -2.836 4.695 -5.124 1.00 0.00 H new ATOM 0 HA LEU A 13 -0.911 2.635 -5.245 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.518 4.969 -5.913 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -0.766 5.507 -4.263 1.00 0.00 H new ATOM 0 HG LEU A 13 1.637 5.337 -5.129 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.474 4.584 -2.938 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.074 5.671 -2.773 1.00 0.00 H new ATOM 0 HD13 LEU A 13 0.868 3.917 -2.559 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.693 3.120 -4.910 1.00 0.00 H new ATOM 0 HD22 LEU A 13 1.096 2.394 -4.609 1.00 0.00 H new ATOM 0 HD23 LEU A 13 1.453 3.138 -6.186 1.00 0.00 H new ATOM 206 N ARG A 14 -1.873 3.554 -2.255 1.00 0.00 N ATOM 207 CA ARG A 14 -1.804 3.214 -0.839 1.00 0.00 C ATOM 208 C ARG A 14 -1.995 1.715 -0.630 1.00 0.00 C ATOM 209 O ARG A 14 -1.400 1.121 0.269 1.00 0.00 O ATOM 210 CB ARG A 14 -2.864 3.988 -0.054 1.00 0.00 C ATOM 211 CG ARG A 14 -2.368 5.319 0.489 1.00 0.00 C ATOM 212 CD ARG A 14 -3.077 5.691 1.782 1.00 0.00 C ATOM 213 NE ARG A 14 -2.917 4.665 2.809 1.00 0.00 N ATOM 214 CZ ARG A 14 -1.839 4.556 3.577 1.00 0.00 C ATOM 215 NH1 ARG A 14 -0.831 5.406 3.436 1.00 0.00 N ATOM 216 NH2 ARG A 14 -1.768 3.595 4.490 1.00 0.00 N ATOM 0 H ARG A 14 -2.591 4.240 -2.489 1.00 0.00 H new ATOM 0 HA ARG A 14 -0.816 3.492 -0.473 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -3.724 4.166 -0.699 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -3.211 3.373 0.776 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -1.294 5.264 0.664 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -2.530 6.100 -0.254 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -2.684 6.638 2.151 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -4.138 5.842 1.583 1.00 0.00 H new ATOM 0 HE ARG A 14 -3.675 3.996 2.944 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -0.882 6.146 2.736 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -0.004 5.320 4.027 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -2.542 2.940 4.602 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -0.940 3.512 5.080 1.00 0.00 H new ATOM 286 N ALA A 18 0.415 -2.636 0.769 1.00 0.00 N ATOM 287 CA ALA A 18 0.076 -3.888 1.434 1.00 0.00 C ATOM 288 C ALA A 18 1.177 -4.925 1.246 1.00 0.00 C ATOM 289 O ALA A 18 1.671 -5.503 2.215 1.00 0.00 O ATOM 290 CB ALA A 18 -1.250 -4.422 0.910 1.00 0.00 C ATOM 0 HA ALA A 18 -0.021 -3.689 2.501 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -1.491 -5.357 1.415 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -2.037 -3.693 1.102 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -1.173 -4.599 -0.163 1.00 0.00 H new ATOM 296 N VAL A 19 1.558 -5.158 -0.006 1.00 0.00 N ATOM 297 CA VAL A 19 2.602 -6.126 -0.320 1.00 0.00 C ATOM 298 C VAL A 19 3.970 -5.624 0.127 1.00 0.00 C ATOM 299 O VAL A 19 4.738 -6.355 0.752 1.00 0.00 O ATOM 300 CB VAL A 19 2.648 -6.431 -1.829 1.00 0.00 C ATOM 301 CG1 VAL A 19 4.061 -6.793 -2.259 1.00 0.00 C ATOM 302 CG2 VAL A 19 1.674 -7.548 -2.176 1.00 0.00 C ATOM 0 H VAL A 19 1.159 -4.689 -0.819 1.00 0.00 H new ATOM 0 HA VAL A 19 2.359 -7.040 0.222 1.00 0.00 H new ATOM 0 HB VAL A 19 2.348 -5.535 -2.372 1.00 0.00 H new ATOM 0 HG11 VAL A 19 4.073 -7.005 -3.328 1.00 0.00 H new ATOM 0 HG12 VAL A 19 4.731 -5.960 -2.047 1.00 0.00 H new ATOM 0 HG13 VAL A 19 4.394 -7.674 -1.711 1.00 0.00 H new ATOM 0 HG21 VAL A 19 1.719 -7.751 -3.246 1.00 0.00 H new ATOM 0 HG22 VAL A 19 1.942 -8.449 -1.624 1.00 0.00 H new ATOM 0 HG23 VAL A 19 0.662 -7.245 -1.907 1.00 0.00 H new ATOM 312 N LYS A 20 4.269 -4.370 -0.197 1.00 0.00 N ATOM 313 CA LYS A 20 5.544 -3.767 0.172 1.00 0.00 C ATOM 314 C LYS A 20 5.785 -3.881 1.674 1.00 0.00 C ATOM 315 O LYS A 20 6.922 -4.027 2.122 1.00 0.00 O ATOM 316 CB LYS A 20 5.578 -2.297 -0.251 1.00 0.00 C ATOM 317 CG LYS A 20 6.635 -1.480 0.471 1.00 0.00 C ATOM 318 CD LYS A 20 6.192 -0.040 0.665 1.00 0.00 C ATOM 319 CE LYS A 20 5.501 0.155 2.005 1.00 0.00 C ATOM 320 NZ LYS A 20 6.467 0.124 3.138 1.00 0.00 N ATOM 0 H LYS A 20 3.645 -3.751 -0.715 1.00 0.00 H new ATOM 0 HA LYS A 20 6.336 -4.306 -0.347 1.00 0.00 H new ATOM 0 HB2 LYS A 20 5.758 -2.241 -1.325 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.600 -1.852 -0.068 1.00 0.00 H new ATOM 0 HG2 LYS A 20 6.844 -1.931 1.441 1.00 0.00 H new ATOM 0 HG3 LYS A 20 7.564 -1.502 -0.098 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.057 0.620 0.601 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.514 0.245 -0.140 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.972 1.108 2.005 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.753 -0.625 2.144 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 6.018 0.522 3.988 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 6.751 -0.859 3.325 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 7.307 0.687 2.894 1.00 0.00 H new ATOM 334 N LYS A 21 4.707 -3.813 2.448 1.00 0.00 N ATOM 335 CA LYS A 21 4.799 -3.911 3.900 1.00 0.00 C ATOM 336 C LYS A 21 5.369 -5.262 4.319 1.00 0.00 C ATOM 337 O LYS A 21 6.336 -5.331 5.078 1.00 0.00 O ATOM 338 CB LYS A 21 3.422 -3.708 4.534 1.00 0.00 C ATOM 339 CG LYS A 21 3.114 -2.259 4.869 1.00 0.00 C ATOM 340 CD LYS A 21 3.994 -1.748 5.997 1.00 0.00 C ATOM 341 CE LYS A 21 3.350 -1.982 7.356 1.00 0.00 C ATOM 342 NZ LYS A 21 4.165 -1.407 8.462 1.00 0.00 N ATOM 0 H LYS A 21 3.759 -3.690 2.093 1.00 0.00 H new ATOM 0 HA LYS A 21 5.472 -3.128 4.250 1.00 0.00 H new ATOM 0 HB2 LYS A 21 2.659 -4.085 3.853 1.00 0.00 H new ATOM 0 HB3 LYS A 21 3.359 -4.304 5.445 1.00 0.00 H new ATOM 0 HG2 LYS A 21 3.261 -1.641 3.983 1.00 0.00 H new ATOM 0 HG3 LYS A 21 2.066 -2.165 5.153 1.00 0.00 H new ATOM 0 HD2 LYS A 21 4.962 -2.249 5.961 1.00 0.00 H new ATOM 0 HD3 LYS A 21 4.181 -0.683 5.860 1.00 0.00 H new ATOM 0 HE2 LYS A 21 2.355 -1.536 7.368 1.00 0.00 H new ATOM 0 HE3 LYS A 21 3.222 -3.052 7.518 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 3.693 -1.587 9.371 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 5.106 -1.850 8.467 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 4.266 -0.381 8.322 1.00 0.00 H new ATOM 356 N TYR A 22 4.766 -6.335 3.818 1.00 0.00 N ATOM 357 CA TYR A 22 5.213 -7.684 4.142 1.00 0.00 C ATOM 358 C TYR A 22 6.522 -8.010 3.429 1.00 0.00 C ATOM 359 O TYR A 22 7.485 -8.461 4.050 1.00 0.00 O ATOM 360 CB TYR A 22 4.142 -8.705 3.755 1.00 0.00 C ATOM 361 CG TYR A 22 4.342 -9.302 2.381 1.00 0.00 C ATOM 362 CD1 TYR A 22 5.449 -10.093 2.100 1.00 0.00 C ATOM 363 CD2 TYR A 22 3.424 -9.074 1.362 1.00 0.00 C ATOM 364 CE1 TYR A 22 5.636 -10.640 0.845 1.00 0.00 C ATOM 365 CE2 TYR A 22 3.603 -9.618 0.105 1.00 0.00 C ATOM 366 CZ TYR A 22 4.710 -10.400 -0.149 1.00 0.00 C ATOM 367 OH TYR A 22 4.893 -10.943 -1.400 1.00 0.00 O ATOM 0 H TYR A 22 3.966 -6.296 3.186 1.00 0.00 H new ATOM 0 HA TYR A 22 5.383 -7.735 5.217 1.00 0.00 H new ATOM 0 HB2 TYR A 22 4.134 -9.507 4.493 1.00 0.00 H new ATOM 0 HB3 TYR A 22 3.164 -8.226 3.795 1.00 0.00 H new ATOM 0 HD1 TYR A 22 6.176 -10.284 2.876 1.00 0.00 H new ATOM 0 HD2 TYR A 22 2.556 -8.461 1.557 1.00 0.00 H new ATOM 0 HE1 TYR A 22 6.503 -11.252 0.643 1.00 0.00 H new ATOM 0 HE2 TYR A 22 2.880 -9.432 -0.675 1.00 0.00 H new ATOM 0 HH TYR A 22 4.151 -10.679 -1.983 1.00 0.00 H new ATOM 377 N LEU A 23 6.550 -7.776 2.122 1.00 0.00 N ATOM 378 CA LEU A 23 7.741 -8.043 1.322 1.00 0.00 C ATOM 379 C LEU A 23 8.956 -7.324 1.899 1.00 0.00 C ATOM 380 O LEU A 23 10.076 -7.829 1.836 1.00 0.00 O ATOM 381 CB LEU A 23 7.515 -7.606 -0.126 1.00 0.00 C ATOM 382 CG LEU A 23 8.593 -6.706 -0.732 1.00 0.00 C ATOM 383 CD1 LEU A 23 8.385 -6.559 -2.231 1.00 0.00 C ATOM 384 CD2 LEU A 23 8.593 -5.343 -0.055 1.00 0.00 C ATOM 0 H LEU A 23 5.762 -7.402 1.593 1.00 0.00 H new ATOM 0 HA LEU A 23 7.932 -9.116 1.345 1.00 0.00 H new ATOM 0 HB2 LEU A 23 7.426 -8.499 -0.744 1.00 0.00 H new ATOM 0 HB3 LEU A 23 6.560 -7.083 -0.182 1.00 0.00 H new ATOM 0 HG LEU A 23 9.564 -7.172 -0.565 1.00 0.00 H new ATOM 0 HD11 LEU A 23 9.161 -5.915 -2.645 1.00 0.00 H new ATOM 0 HD12 LEU A 23 8.437 -7.540 -2.703 1.00 0.00 H new ATOM 0 HD13 LEU A 23 7.407 -6.116 -2.421 1.00 0.00 H new ATOM 0 HD21 LEU A 23 9.366 -4.716 -0.499 1.00 0.00 H new ATOM 0 HD22 LEU A 23 7.620 -4.870 -0.190 1.00 0.00 H new ATOM 0 HD23 LEU A 23 8.792 -5.466 1.010 1.00 0.00 H new ATOM 396 N ASN A 24 8.726 -6.142 2.462 1.00 0.00 N ATOM 397 CA ASN A 24 9.802 -5.354 3.052 1.00 0.00 C ATOM 398 C ASN A 24 10.313 -6.004 4.334 1.00 0.00 C ATOM 399 O ASN A 24 11.497 -5.914 4.660 1.00 0.00 O ATOM 400 CB ASN A 24 9.320 -3.932 3.345 1.00 0.00 C ATOM 401 CG ASN A 24 10.392 -3.081 3.997 1.00 0.00 C ATOM 402 OD1 ASN A 24 11.556 -3.007 3.363 1.00 0.00 O flip ATOM 403 ND2 ASN A 24 10.175 -2.496 5.059 1.00 0.00 N flip ATOM 0 H ASN A 24 7.804 -5.709 2.522 1.00 0.00 H new ATOM 0 HA ASN A 24 10.622 -5.312 2.335 1.00 0.00 H new ATOM 0 HB2 ASN A 24 9.001 -3.461 2.415 1.00 0.00 H new ATOM 0 HB3 ASN A 24 8.447 -3.974 3.997 1.00 0.00 H new ATOM 0 HD21 ASN A 24 9.265 -2.581 5.511 1.00 0.00 H new ATOM 0 HD22 ASN A 24 10.905 -1.926 5.486 1.00 0.00 H new ATOM 410 N SER A 25 9.411 -6.660 5.058 1.00 0.00 N ATOM 411 CA SER A 25 9.769 -7.323 6.306 1.00 0.00 C ATOM 412 C SER A 25 10.489 -8.641 6.035 1.00 0.00 C ATOM 413 O SER A 25 11.373 -9.045 6.791 1.00 0.00 O ATOM 414 CB SER A 25 8.519 -7.576 7.151 1.00 0.00 C ATOM 415 OG SER A 25 8.861 -7.870 8.494 1.00 0.00 O ATOM 0 H SER A 25 8.428 -6.746 4.801 1.00 0.00 H new ATOM 0 HA SER A 25 10.444 -6.667 6.856 1.00 0.00 H new ATOM 0 HB2 SER A 25 7.873 -6.699 7.121 1.00 0.00 H new ATOM 0 HB3 SER A 25 7.952 -8.405 6.727 1.00 0.00 H new ATOM 0 HG SER A 25 8.044 -8.026 9.013 1.00 0.00 H new ATOM 421 N ILE A 26 10.103 -9.306 4.951 1.00 0.00 N ATOM 422 CA ILE A 26 10.712 -10.577 4.579 1.00 0.00 C ATOM 423 C ILE A 26 11.718 -10.394 3.447 1.00 0.00 C ATOM 424 O ILE A 26 12.880 -10.784 3.567 1.00 0.00 O ATOM 425 CB ILE A 26 9.649 -11.604 4.145 1.00 0.00 C ATOM 426 CG1 ILE A 26 10.235 -12.573 3.117 1.00 0.00 C ATOM 427 CG2 ILE A 26 8.428 -10.895 3.577 1.00 0.00 C ATOM 428 CD1 ILE A 26 10.022 -12.137 1.684 1.00 0.00 C ATOM 0 H ILE A 26 9.372 -8.986 4.316 1.00 0.00 H new ATOM 0 HA ILE A 26 11.228 -10.951 5.463 1.00 0.00 H new ATOM 0 HB ILE A 26 9.339 -12.176 5.020 1.00 0.00 H new ATOM 0 HG12 ILE A 26 11.304 -12.681 3.300 1.00 0.00 H new ATOM 0 HG13 ILE A 26 9.786 -13.556 3.260 1.00 0.00 H new ATOM 0 HG21 ILE A 26 7.686 -11.634 3.275 1.00 0.00 H new ATOM 0 HG22 ILE A 26 8.000 -10.241 4.337 1.00 0.00 H new ATOM 0 HG23 ILE A 26 8.722 -10.301 2.712 1.00 0.00 H new ATOM 0 HD11 ILE A 26 10.464 -12.872 1.011 1.00 0.00 H new ATOM 0 HD12 ILE A 26 8.954 -12.057 1.483 1.00 0.00 H new ATOM 0 HD13 ILE A 26 10.495 -11.168 1.524 1.00 0.00 H new ATOM 440 N LEU A 27 11.264 -9.799 2.350 1.00 0.00 N ATOM 441 CA LEU A 27 12.125 -9.562 1.196 1.00 0.00 C ATOM 442 C LEU A 27 13.250 -8.594 1.547 1.00 0.00 C ATOM 443 O LEU A 27 14.326 -8.636 0.951 1.00 0.00 O ATOM 444 CB LEU A 27 11.306 -9.009 0.029 1.00 0.00 C ATOM 445 CG LEU A 27 11.750 -9.444 -1.368 1.00 0.00 C ATOM 446 CD1 LEU A 27 12.064 -10.932 -1.389 1.00 0.00 C ATOM 447 CD2 LEU A 27 10.679 -9.109 -2.396 1.00 0.00 C ATOM 0 H LEU A 27 10.305 -9.472 2.235 1.00 0.00 H new ATOM 0 HA LEU A 27 12.568 -10.514 0.902 1.00 0.00 H new ATOM 0 HB2 LEU A 27 10.267 -9.307 0.167 1.00 0.00 H new ATOM 0 HB3 LEU A 27 11.334 -7.920 0.075 1.00 0.00 H new ATOM 0 HG LEU A 27 12.657 -8.898 -1.626 1.00 0.00 H new ATOM 0 HD11 LEU A 27 12.378 -11.223 -2.391 1.00 0.00 H new ATOM 0 HD12 LEU A 27 12.865 -11.145 -0.681 1.00 0.00 H new ATOM 0 HD13 LEU A 27 11.174 -11.496 -1.110 1.00 0.00 H new ATOM 0 HD21 LEU A 27 11.012 -9.426 -3.385 1.00 0.00 H new ATOM 0 HD22 LEU A 27 9.755 -9.628 -2.141 1.00 0.00 H new ATOM 0 HD23 LEU A 27 10.502 -8.033 -2.400 1.00 0.00 H new ATOM 459 N ASN A 28 12.995 -7.723 2.518 1.00 0.00 N ATOM 460 CA ASN A 28 13.987 -6.745 2.949 1.00 0.00 C ATOM 461 C ASN A 28 14.222 -6.835 4.454 1.00 0.00 C ATOM 462 O ASN A 28 14.898 -5.990 5.039 1.00 0.00 O ATOM 463 CB ASN A 28 13.536 -5.332 2.575 1.00 0.00 C ATOM 464 CG ASN A 28 14.361 -4.261 3.263 1.00 0.00 C ATOM 465 OD1 ASN A 28 13.913 -3.833 4.438 1.00 0.00 O flip ATOM 466 ND2 ASN A 28 15.389 -3.825 2.745 1.00 0.00 N flip ATOM 0 H ASN A 28 12.109 -7.675 3.021 1.00 0.00 H new ATOM 0 HA ASN A 28 14.925 -6.967 2.439 1.00 0.00 H new ATOM 0 HB2 ASN A 28 13.608 -5.204 1.495 1.00 0.00 H new ATOM 0 HB3 ASN A 28 12.487 -5.206 2.842 1.00 0.00 H new ATOM 0 HD21 ASN A 28 15.696 -4.183 1.841 1.00 0.00 H new ATOM 0 HD22 ASN A 28 15.934 -3.106 3.220 1.00 0.00 H new ATOM 473 N GLY A 29 13.658 -7.867 5.075 1.00 0.00 N ATOM 474 CA GLY A 29 13.818 -8.049 6.505 1.00 0.00 C ATOM 475 C GLY A 29 13.870 -9.512 6.901 1.00 0.00 C ATOM 476 O GLY A 29 14.308 -9.848 8.001 1.00 0.00 O ATOM 0 H GLY A 29 13.093 -8.580 4.613 1.00 0.00 H new ATOM 0 HA2 GLY A 29 14.733 -7.555 6.831 1.00 0.00 H new ATOM 0 HA3 GLY A 29 12.992 -7.564 7.025 1.00 0.00 H new