USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 252 hydrogens (2 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 ASP N :NH3+ 156:sc= 1.33 (180deg=1.36) USER MOD Set 1.2: A 4 SER OG : rot 180:sc= 0.671 USER MOD Single : A 7 LYS NZ :NH3+ -176:sc= -0.0989 (180deg=-0.161) USER MOD Single : A 16 ASN : amide:sc= -0.0231 K(o=-0.023,f=-1.2) USER MOD Single : A 18 LYS NZ :NH3+ -154:sc= 1.23 (180deg=0.553) USER MOD Single : A 27 ASN : amide:sc= -0.442 X(o=-0.44,f=-0.91) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -6.049 23.408 3.012 1.00 0.00 N ATOM 2 CA ASP A 1 -6.762 23.776 1.784 1.00 0.00 C ATOM 3 C ASP A 1 -6.141 23.106 0.598 1.00 0.00 C ATOM 4 O ASP A 1 -5.147 22.449 0.804 1.00 0.00 O ATOM 5 CB ASP A 1 -6.743 25.290 1.580 1.00 0.00 C ATOM 6 CG ASP A 1 -5.324 25.782 1.239 1.00 0.00 C ATOM 7 OD1 ASP A 1 -4.322 25.084 1.528 1.00 0.00 O ATOM 8 OD2 ASP A 1 -5.223 26.893 0.670 1.00 0.00 O ATOM 0 H1 ASP A 1 -6.195 24.144 3.732 1.00 0.00 H new ATOM 0 H2 ASP A 1 -6.413 22.500 3.366 1.00 0.00 H new ATOM 0 H3 ASP A 1 -5.033 23.318 2.810 1.00 0.00 H new ATOM 0 HA ASP A 1 -7.796 23.445 1.884 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -7.429 25.561 0.777 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -7.097 25.787 2.483 1.00 0.00 H new ATOM 15 N VAL A 2 -6.661 23.231 -0.624 1.00 0.00 N ATOM 16 CA VAL A 2 -6.165 22.405 -1.724 1.00 0.00 C ATOM 17 C VAL A 2 -4.649 22.522 -1.889 1.00 0.00 C ATOM 18 O VAL A 2 -4.004 21.534 -2.205 1.00 0.00 O ATOM 19 CB VAL A 2 -6.944 22.693 -3.020 1.00 0.00 C ATOM 20 CG1 VAL A 2 -6.488 21.793 -4.175 1.00 0.00 C ATOM 21 CG2 VAL A 2 -8.439 22.447 -2.787 1.00 0.00 C ATOM 0 H VAL A 2 -7.407 23.880 -0.873 1.00 0.00 H new ATOM 0 HA VAL A 2 -6.349 21.360 -1.475 1.00 0.00 H new ATOM 0 HB VAL A 2 -6.753 23.732 -3.288 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -7.064 22.030 -5.070 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -5.429 21.960 -4.370 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -6.647 20.749 -3.907 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -8.989 22.651 -3.706 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -8.596 21.409 -2.494 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -8.797 23.106 -1.996 1.00 0.00 H new ATOM 31 N ALA A 3 -4.052 23.668 -1.590 1.00 0.00 N ATOM 32 CA ALA A 3 -2.606 23.796 -1.600 1.00 0.00 C ATOM 33 C ALA A 3 -1.926 22.880 -0.577 1.00 0.00 C ATOM 34 O ALA A 3 -0.960 22.196 -0.933 1.00 0.00 O ATOM 35 CB ALA A 3 -2.205 25.257 -1.416 1.00 0.00 C ATOM 0 H ALA A 3 -4.550 24.522 -1.338 1.00 0.00 H new ATOM 0 HA ALA A 3 -2.251 23.463 -2.575 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -1.118 25.340 -1.425 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -2.621 25.854 -2.228 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -2.589 25.622 -0.463 1.00 0.00 H new ATOM 41 N SER A 4 -2.383 22.866 0.677 1.00 0.00 N ATOM 42 CA SER A 4 -1.848 21.911 1.655 1.00 0.00 C ATOM 43 C SER A 4 -2.362 20.490 1.394 1.00 0.00 C ATOM 44 O SER A 4 -1.589 19.539 1.401 1.00 0.00 O ATOM 45 CB SER A 4 -2.135 22.352 3.098 1.00 0.00 C ATOM 46 OG SER A 4 -3.515 22.341 3.435 1.00 0.00 O ATOM 0 H SER A 4 -3.106 23.489 1.036 1.00 0.00 H new ATOM 0 HA SER A 4 -0.765 21.897 1.529 1.00 0.00 H new ATOM 0 HB2 SER A 4 -1.598 21.696 3.783 1.00 0.00 H new ATOM 0 HB3 SER A 4 -1.742 23.358 3.246 1.00 0.00 H new ATOM 0 HG SER A 4 -3.627 22.630 4.365 1.00 0.00 H new ATOM 52 N ASP A 5 -3.668 20.312 1.204 1.00 0.00 N ATOM 53 CA ASP A 5 -4.335 19.030 1.059 1.00 0.00 C ATOM 54 C ASP A 5 -3.850 18.275 -0.176 1.00 0.00 C ATOM 55 O ASP A 5 -3.696 17.063 -0.100 1.00 0.00 O ATOM 56 CB ASP A 5 -5.849 19.265 1.052 1.00 0.00 C ATOM 57 CG ASP A 5 -6.352 19.555 2.470 1.00 0.00 C ATOM 58 OD1 ASP A 5 -5.954 20.588 3.066 1.00 0.00 O ATOM 59 OD2 ASP A 5 -7.140 18.752 3.018 1.00 0.00 O ATOM 0 H ASP A 5 -4.316 21.098 1.145 1.00 0.00 H new ATOM 0 HA ASP A 5 -4.085 18.389 1.904 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -6.090 20.101 0.396 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -6.358 18.388 0.651 1.00 0.00 H new ATOM 64 N ALA A 6 -3.527 18.948 -1.286 1.00 0.00 N ATOM 65 CA ALA A 6 -2.938 18.304 -2.460 1.00 0.00 C ATOM 66 C ALA A 6 -1.537 17.777 -2.142 1.00 0.00 C ATOM 67 O ALA A 6 -1.174 16.695 -2.610 1.00 0.00 O ATOM 68 CB ALA A 6 -2.863 19.282 -3.641 1.00 0.00 C ATOM 0 H ALA A 6 -3.667 19.953 -1.393 1.00 0.00 H new ATOM 0 HA ALA A 6 -3.580 17.467 -2.735 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -2.422 18.780 -4.502 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -3.867 19.623 -3.895 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -2.248 20.138 -3.366 1.00 0.00 H new ATOM 74 N LYS A 7 -0.754 18.532 -1.361 1.00 0.00 N ATOM 75 CA LYS A 7 0.566 18.121 -0.888 1.00 0.00 C ATOM 76 C LYS A 7 0.416 16.868 -0.041 1.00 0.00 C ATOM 77 O LYS A 7 1.010 15.838 -0.337 1.00 0.00 O ATOM 78 CB LYS A 7 1.218 19.253 -0.083 1.00 0.00 C ATOM 79 CG LYS A 7 2.727 19.058 0.134 1.00 0.00 C ATOM 80 CD LYS A 7 3.125 19.724 1.459 1.00 0.00 C ATOM 81 CE LYS A 7 4.635 19.876 1.667 1.00 0.00 C ATOM 82 NZ LYS A 7 5.367 18.603 1.524 1.00 0.00 N ATOM 0 H LYS A 7 -1.028 19.460 -1.037 1.00 0.00 H new ATOM 0 HA LYS A 7 1.213 17.903 -1.738 1.00 0.00 H new ATOM 0 HB2 LYS A 7 1.052 20.198 -0.600 1.00 0.00 H new ATOM 0 HB3 LYS A 7 0.726 19.329 0.887 1.00 0.00 H new ATOM 0 HG2 LYS A 7 2.971 17.996 0.157 1.00 0.00 H new ATOM 0 HG3 LYS A 7 3.287 19.496 -0.692 1.00 0.00 H new ATOM 0 HD2 LYS A 7 2.664 20.710 1.508 1.00 0.00 H new ATOM 0 HD3 LYS A 7 2.715 19.139 2.282 1.00 0.00 H new ATOM 0 HE2 LYS A 7 5.025 20.596 0.947 1.00 0.00 H new ATOM 0 HE3 LYS A 7 4.820 20.286 2.660 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 6.373 18.754 1.742 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 4.973 17.900 2.181 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 5.273 18.256 0.548 1.00 0.00 H new ATOM 96 N ALA A 8 -0.411 16.964 0.996 1.00 0.00 N ATOM 97 CA ALA A 8 -0.684 15.898 1.938 1.00 0.00 C ATOM 98 C ALA A 8 -1.264 14.672 1.238 1.00 0.00 C ATOM 99 O ALA A 8 -0.992 13.556 1.669 1.00 0.00 O ATOM 100 CB ALA A 8 -1.671 16.428 2.978 1.00 0.00 C ATOM 0 H ALA A 8 -0.925 17.820 1.206 1.00 0.00 H new ATOM 0 HA ALA A 8 0.246 15.588 2.414 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -1.894 15.643 3.701 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.233 17.282 3.493 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -2.591 16.737 2.482 1.00 0.00 H new ATOM 106 N ALA A 9 -2.074 14.836 0.191 1.00 0.00 N ATOM 107 CA ALA A 9 -2.587 13.759 -0.614 1.00 0.00 C ATOM 108 C ALA A 9 -1.441 13.053 -1.329 1.00 0.00 C ATOM 109 O ALA A 9 -1.359 11.833 -1.270 1.00 0.00 O ATOM 110 CB ALA A 9 -3.629 14.267 -1.617 1.00 0.00 C ATOM 0 H ALA A 9 -2.393 15.754 -0.118 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.084 13.043 0.041 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -3.999 13.432 -2.212 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -4.459 14.725 -1.079 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.171 15.006 -2.275 1.00 0.00 H new ATOM 116 N ALA A 10 -0.557 13.803 -1.995 1.00 0.00 N ATOM 117 CA ALA A 10 0.592 13.237 -2.691 1.00 0.00 C ATOM 118 C ALA A 10 1.518 12.511 -1.718 1.00 0.00 C ATOM 119 O ALA A 10 2.003 11.424 -2.016 1.00 0.00 O ATOM 120 CB ALA A 10 1.348 14.340 -3.431 1.00 0.00 C ATOM 0 H ALA A 10 -0.622 14.819 -2.064 1.00 0.00 H new ATOM 0 HA ALA A 10 0.232 12.507 -3.416 1.00 0.00 H new ATOM 0 HB1 ALA A 10 2.205 13.909 -3.949 1.00 0.00 H new ATOM 0 HB2 ALA A 10 0.685 14.812 -4.157 1.00 0.00 H new ATOM 0 HB3 ALA A 10 1.693 15.087 -2.716 1.00 0.00 H new ATOM 126 N GLU A 11 1.757 13.103 -0.553 1.00 0.00 N ATOM 127 CA GLU A 11 2.566 12.551 0.509 1.00 0.00 C ATOM 128 C GLU A 11 1.920 11.290 1.088 1.00 0.00 C ATOM 129 O GLU A 11 2.611 10.297 1.312 1.00 0.00 O ATOM 130 CB GLU A 11 2.860 13.673 1.520 1.00 0.00 C ATOM 131 CG GLU A 11 4.005 14.511 0.923 1.00 0.00 C ATOM 132 CD GLU A 11 4.531 15.631 1.810 1.00 0.00 C ATOM 133 OE1 GLU A 11 3.756 16.469 2.321 1.00 0.00 O ATOM 134 OE2 GLU A 11 5.772 15.780 1.891 1.00 0.00 O ATOM 0 H GLU A 11 1.373 14.019 -0.321 1.00 0.00 H new ATOM 0 HA GLU A 11 3.531 12.200 0.143 1.00 0.00 H new ATOM 0 HB2 GLU A 11 1.975 14.288 1.686 1.00 0.00 H new ATOM 0 HB3 GLU A 11 3.146 13.259 2.487 1.00 0.00 H new ATOM 0 HG2 GLU A 11 4.832 13.844 0.682 1.00 0.00 H new ATOM 0 HG3 GLU A 11 3.662 14.946 -0.016 1.00 0.00 H new ATOM 141 N LEU A 12 0.597 11.279 1.258 1.00 0.00 N ATOM 142 CA LEU A 12 -0.136 10.100 1.672 1.00 0.00 C ATOM 143 C LEU A 12 -0.013 9.008 0.617 1.00 0.00 C ATOM 144 O LEU A 12 0.228 7.862 0.967 1.00 0.00 O ATOM 145 CB LEU A 12 -1.589 10.410 1.974 1.00 0.00 C ATOM 146 CG LEU A 12 -2.299 9.169 2.544 1.00 0.00 C ATOM 147 CD1 LEU A 12 -1.615 8.491 3.744 1.00 0.00 C ATOM 148 CD2 LEU A 12 -3.654 9.643 3.018 1.00 0.00 C ATOM 0 H LEU A 12 0.007 12.098 1.109 1.00 0.00 H new ATOM 0 HA LEU A 12 0.307 9.741 2.601 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -1.651 11.231 2.688 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -2.093 10.739 1.065 1.00 0.00 H new ATOM 0 HG LEU A 12 -2.309 8.423 1.750 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -2.204 7.630 4.060 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -0.617 8.162 3.456 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -1.539 9.200 4.568 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -4.208 8.802 3.435 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -3.525 10.408 3.784 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -4.208 10.061 2.177 1.00 0.00 H new ATOM 160 N VAL A 13 -0.165 9.340 -0.664 1.00 0.00 N ATOM 161 CA VAL A 13 0.020 8.424 -1.775 1.00 0.00 C ATOM 162 C VAL A 13 1.445 7.864 -1.774 1.00 0.00 C ATOM 163 O VAL A 13 1.609 6.661 -1.960 1.00 0.00 O ATOM 164 CB VAL A 13 -0.403 9.095 -3.085 1.00 0.00 C ATOM 165 CG1 VAL A 13 0.072 8.354 -4.341 1.00 0.00 C ATOM 166 CG2 VAL A 13 -1.933 9.211 -3.138 1.00 0.00 C ATOM 0 H VAL A 13 -0.427 10.280 -0.960 1.00 0.00 H new ATOM 0 HA VAL A 13 -0.630 7.556 -1.665 1.00 0.00 H new ATOM 0 HB VAL A 13 0.073 10.076 -3.087 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -0.266 8.889 -5.229 1.00 0.00 H new ATOM 0 HG12 VAL A 13 1.161 8.300 -4.342 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -0.341 7.345 -4.346 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -2.230 9.689 -4.072 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -2.375 8.216 -3.083 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.282 9.810 -2.297 1.00 0.00 H new ATOM 176 N ALA A 14 2.469 8.683 -1.520 1.00 0.00 N ATOM 177 CA ALA A 14 3.841 8.216 -1.404 1.00 0.00 C ATOM 178 C ALA A 14 3.946 7.197 -0.264 1.00 0.00 C ATOM 179 O ALA A 14 4.458 6.096 -0.477 1.00 0.00 O ATOM 180 CB ALA A 14 4.799 9.399 -1.217 1.00 0.00 C ATOM 0 H ALA A 14 2.363 9.689 -1.390 1.00 0.00 H new ATOM 0 HA ALA A 14 4.135 7.714 -2.326 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.821 9.030 -1.132 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.725 10.067 -2.075 1.00 0.00 H new ATOM 0 HB3 ALA A 14 4.533 9.943 -0.310 1.00 0.00 H new ATOM 186 N ALA A 15 3.426 7.520 0.924 1.00 0.00 N ATOM 187 CA ALA A 15 3.411 6.599 2.052 1.00 0.00 C ATOM 188 C ALA A 15 2.657 5.306 1.702 1.00 0.00 C ATOM 189 O ALA A 15 3.128 4.203 1.989 1.00 0.00 O ATOM 190 CB ALA A 15 2.794 7.278 3.278 1.00 0.00 C ATOM 0 H ALA A 15 3.005 8.427 1.125 1.00 0.00 H new ATOM 0 HA ALA A 15 4.440 6.326 2.287 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.788 6.580 4.116 1.00 0.00 H new ATOM 0 HB2 ALA A 15 3.382 8.157 3.542 1.00 0.00 H new ATOM 0 HB3 ALA A 15 1.772 7.581 3.050 1.00 0.00 H new ATOM 196 N ASN A 16 1.499 5.446 1.058 1.00 0.00 N ATOM 197 CA ASN A 16 0.603 4.384 0.620 1.00 0.00 C ATOM 198 C ASN A 16 1.249 3.506 -0.438 1.00 0.00 C ATOM 199 O ASN A 16 0.948 2.320 -0.478 1.00 0.00 O ATOM 200 CB ASN A 16 -0.711 4.969 0.065 1.00 0.00 C ATOM 201 CG ASN A 16 -1.719 5.358 1.140 1.00 0.00 C ATOM 202 OD1 ASN A 16 -1.547 5.076 2.324 1.00 0.00 O ATOM 203 ND2 ASN A 16 -2.829 5.960 0.762 1.00 0.00 N ATOM 0 H ASN A 16 1.140 6.369 0.813 1.00 0.00 H new ATOM 0 HA ASN A 16 0.386 3.770 1.494 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -0.480 5.848 -0.537 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -1.169 4.238 -0.601 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -3.544 6.191 1.452 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -2.973 6.195 -0.220 1.00 0.00 H new ATOM 210 N ALA A 17 2.155 4.025 -1.268 1.00 0.00 N ATOM 211 CA ALA A 17 2.874 3.231 -2.256 1.00 0.00 C ATOM 212 C ALA A 17 3.698 2.133 -1.573 1.00 0.00 C ATOM 213 O ALA A 17 3.859 1.044 -2.131 1.00 0.00 O ATOM 214 CB ALA A 17 3.768 4.146 -3.096 1.00 0.00 C ATOM 0 H ALA A 17 2.409 5.013 -1.271 1.00 0.00 H new ATOM 0 HA ALA A 17 2.155 2.743 -2.914 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.305 3.551 -3.835 1.00 0.00 H new ATOM 0 HB2 ALA A 17 3.153 4.888 -3.605 1.00 0.00 H new ATOM 0 HB3 ALA A 17 4.483 4.651 -2.447 1.00 0.00 H new ATOM 220 N LYS A 18 4.210 2.407 -0.368 1.00 0.00 N ATOM 221 CA LYS A 18 4.908 1.438 0.469 1.00 0.00 C ATOM 222 C LYS A 18 3.911 0.404 0.956 1.00 0.00 C ATOM 223 O LYS A 18 4.111 -0.786 0.747 1.00 0.00 O ATOM 224 CB LYS A 18 5.579 2.175 1.629 1.00 0.00 C ATOM 225 CG LYS A 18 6.694 1.400 2.346 1.00 0.00 C ATOM 226 CD LYS A 18 6.196 0.742 3.638 1.00 0.00 C ATOM 227 CE LYS A 18 7.391 0.250 4.456 1.00 0.00 C ATOM 228 NZ LYS A 18 6.988 -0.229 5.790 1.00 0.00 N ATOM 0 H LYS A 18 4.146 3.332 0.058 1.00 0.00 H new ATOM 0 HA LYS A 18 5.685 0.921 -0.094 1.00 0.00 H new ATOM 0 HB2 LYS A 18 5.994 3.109 1.252 1.00 0.00 H new ATOM 0 HB3 LYS A 18 4.815 2.438 2.360 1.00 0.00 H new ATOM 0 HG2 LYS A 18 7.091 0.635 1.679 1.00 0.00 H new ATOM 0 HG3 LYS A 18 7.516 2.078 2.578 1.00 0.00 H new ATOM 0 HD2 LYS A 18 5.613 1.455 4.220 1.00 0.00 H new ATOM 0 HD3 LYS A 18 5.535 -0.092 3.402 1.00 0.00 H new ATOM 0 HE2 LYS A 18 7.892 -0.555 3.918 1.00 0.00 H new ATOM 0 HE3 LYS A 18 8.114 1.059 4.564 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 7.788 -0.136 6.448 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 6.187 0.338 6.135 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 6.704 -1.228 5.729 1.00 0.00 H new ATOM 242 N ALA A 19 2.823 0.859 1.579 1.00 0.00 N ATOM 243 CA ALA A 19 1.749 0.018 2.066 1.00 0.00 C ATOM 244 C ALA A 19 1.192 -0.904 0.968 1.00 0.00 C ATOM 245 O ALA A 19 0.849 -2.054 1.241 1.00 0.00 O ATOM 246 CB ALA A 19 0.638 0.882 2.674 1.00 0.00 C ATOM 0 H ALA A 19 2.668 1.851 1.760 1.00 0.00 H new ATOM 0 HA ALA A 19 2.159 -0.629 2.842 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -0.165 0.240 3.037 1.00 0.00 H new ATOM 0 HB2 ALA A 19 1.042 1.463 3.503 1.00 0.00 H new ATOM 0 HB3 ALA A 19 0.246 1.558 1.914 1.00 0.00 H new ATOM 252 N ALA A 20 1.104 -0.418 -0.271 1.00 0.00 N ATOM 253 CA ALA A 20 0.674 -1.172 -1.435 1.00 0.00 C ATOM 254 C ALA A 20 1.688 -2.268 -1.763 1.00 0.00 C ATOM 255 O ALA A 20 1.289 -3.403 -2.021 1.00 0.00 O ATOM 256 CB ALA A 20 0.490 -0.227 -2.628 1.00 0.00 C ATOM 0 H ALA A 20 1.341 0.549 -0.493 1.00 0.00 H new ATOM 0 HA ALA A 20 -0.282 -1.649 -1.217 1.00 0.00 H new ATOM 0 HB1 ALA A 20 0.167 -0.798 -3.498 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -0.264 0.522 -2.386 1.00 0.00 H new ATOM 0 HB3 ALA A 20 1.436 0.268 -2.849 1.00 0.00 H new ATOM 262 N ALA A 21 2.987 -1.954 -1.745 1.00 0.00 N ATOM 263 CA ALA A 21 4.039 -2.937 -1.971 1.00 0.00 C ATOM 264 C ALA A 21 4.067 -3.991 -0.866 1.00 0.00 C ATOM 265 O ALA A 21 4.337 -5.169 -1.114 1.00 0.00 O ATOM 266 CB ALA A 21 5.391 -2.238 -2.081 1.00 0.00 C ATOM 0 H ALA A 21 3.334 -1.010 -1.573 1.00 0.00 H new ATOM 0 HA ALA A 21 3.827 -3.451 -2.908 1.00 0.00 H new ATOM 0 HB1 ALA A 21 6.172 -2.980 -2.250 1.00 0.00 H new ATOM 0 HB2 ALA A 21 5.371 -1.536 -2.915 1.00 0.00 H new ATOM 0 HB3 ALA A 21 5.598 -1.698 -1.157 1.00 0.00 H new ATOM 272 N GLU A 22 3.811 -3.577 0.368 1.00 0.00 N ATOM 273 CA GLU A 22 3.665 -4.438 1.518 1.00 0.00 C ATOM 274 C GLU A 22 2.488 -5.384 1.281 1.00 0.00 C ATOM 275 O GLU A 22 2.618 -6.588 1.506 1.00 0.00 O ATOM 276 CB GLU A 22 3.500 -3.590 2.787 1.00 0.00 C ATOM 277 CG GLU A 22 4.846 -3.086 3.324 1.00 0.00 C ATOM 278 CD GLU A 22 4.734 -2.443 4.711 1.00 0.00 C ATOM 279 OE1 GLU A 22 3.768 -1.692 4.985 1.00 0.00 O ATOM 280 OE2 GLU A 22 5.670 -2.640 5.525 1.00 0.00 O ATOM 0 H GLU A 22 3.696 -2.590 0.597 1.00 0.00 H new ATOM 0 HA GLU A 22 4.558 -5.047 1.661 1.00 0.00 H new ATOM 0 HB2 GLU A 22 2.854 -2.739 2.572 1.00 0.00 H new ATOM 0 HB3 GLU A 22 3.002 -4.181 3.555 1.00 0.00 H new ATOM 0 HG2 GLU A 22 5.547 -3.919 3.371 1.00 0.00 H new ATOM 0 HG3 GLU A 22 5.261 -2.360 2.625 1.00 0.00 H new ATOM 287 N LEU A 23 1.368 -4.871 0.765 1.00 0.00 N ATOM 288 CA LEU A 23 0.220 -5.675 0.392 1.00 0.00 C ATOM 289 C LEU A 23 0.556 -6.657 -0.732 1.00 0.00 C ATOM 290 O LEU A 23 0.135 -7.797 -0.647 1.00 0.00 O ATOM 291 CB LEU A 23 -1.009 -4.796 0.120 1.00 0.00 C ATOM 292 CG LEU A 23 -2.291 -5.634 -0.076 1.00 0.00 C ATOM 293 CD1 LEU A 23 -3.491 -4.960 0.594 1.00 0.00 C ATOM 294 CD2 LEU A 23 -2.607 -5.815 -1.559 1.00 0.00 C ATOM 0 H LEU A 23 1.240 -3.873 0.596 1.00 0.00 H new ATOM 0 HA LEU A 23 -0.053 -6.303 1.240 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -1.151 -4.106 0.951 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -0.832 -4.192 -0.770 1.00 0.00 H new ATOM 0 HG LEU A 23 -2.110 -6.607 0.381 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -4.382 -5.569 0.442 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -3.300 -4.856 1.662 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -3.646 -3.974 0.155 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -3.515 -6.409 -1.668 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -2.754 -4.839 -2.021 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -1.778 -6.327 -2.048 1.00 0.00 H new ATOM 306 N VAL A 24 1.347 -6.290 -1.742 1.00 0.00 N ATOM 307 CA VAL A 24 1.815 -7.215 -2.785 1.00 0.00 C ATOM 308 C VAL A 24 2.623 -8.365 -2.161 1.00 0.00 C ATOM 309 O VAL A 24 2.490 -9.508 -2.608 1.00 0.00 O ATOM 310 CB VAL A 24 2.603 -6.448 -3.865 1.00 0.00 C ATOM 311 CG1 VAL A 24 3.373 -7.322 -4.868 1.00 0.00 C ATOM 312 CG2 VAL A 24 1.685 -5.532 -4.683 1.00 0.00 C ATOM 0 H VAL A 24 1.686 -5.335 -1.863 1.00 0.00 H new ATOM 0 HA VAL A 24 0.956 -7.668 -3.280 1.00 0.00 H new ATOM 0 HB VAL A 24 3.333 -5.886 -3.283 1.00 0.00 H new ATOM 0 HG11 VAL A 24 3.892 -6.684 -5.583 1.00 0.00 H new ATOM 0 HG12 VAL A 24 4.100 -7.934 -4.334 1.00 0.00 H new ATOM 0 HG13 VAL A 24 2.674 -7.969 -5.399 1.00 0.00 H new ATOM 0 HG21 VAL A 24 2.273 -5.006 -5.435 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.918 -6.131 -5.175 1.00 0.00 H new ATOM 0 HG23 VAL A 24 1.211 -4.807 -4.021 1.00 0.00 H new ATOM 322 N ALA A 25 3.427 -8.110 -1.126 1.00 0.00 N ATOM 323 CA ALA A 25 4.142 -9.156 -0.420 1.00 0.00 C ATOM 324 C ALA A 25 3.169 -10.053 0.352 1.00 0.00 C ATOM 325 O ALA A 25 3.240 -11.278 0.259 1.00 0.00 O ATOM 326 CB ALA A 25 5.202 -8.554 0.502 1.00 0.00 C ATOM 0 H ALA A 25 3.595 -7.173 -0.761 1.00 0.00 H new ATOM 0 HA ALA A 25 4.654 -9.781 -1.152 1.00 0.00 H new ATOM 0 HB1 ALA A 25 5.728 -9.354 1.023 1.00 0.00 H new ATOM 0 HB2 ALA A 25 5.913 -7.977 -0.089 1.00 0.00 H new ATOM 0 HB3 ALA A 25 4.722 -7.901 1.231 1.00 0.00 H new ATOM 332 N ALA A 26 2.222 -9.453 1.079 1.00 0.00 N ATOM 333 CA ALA A 26 1.189 -10.191 1.792 1.00 0.00 C ATOM 334 C ALA A 26 0.361 -11.042 0.828 1.00 0.00 C ATOM 335 O ALA A 26 0.015 -12.179 1.143 1.00 0.00 O ATOM 336 CB ALA A 26 0.297 -9.217 2.566 1.00 0.00 C ATOM 0 H ALA A 26 2.155 -8.441 1.186 1.00 0.00 H new ATOM 0 HA ALA A 26 1.667 -10.867 2.500 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -0.474 -9.774 3.098 1.00 0.00 H new ATOM 0 HB2 ALA A 26 0.902 -8.661 3.282 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -0.172 -8.522 1.870 1.00 0.00 H new ATOM 342 N ASN A 27 0.080 -10.502 -0.353 1.00 0.00 N ATOM 343 CA ASN A 27 -0.578 -11.143 -1.475 1.00 0.00 C ATOM 344 C ASN A 27 0.225 -12.321 -1.991 1.00 0.00 C ATOM 345 O ASN A 27 -0.389 -13.302 -2.394 1.00 0.00 O ATOM 346 CB ASN A 27 -0.793 -10.134 -2.615 1.00 0.00 C ATOM 347 CG ASN A 27 -2.007 -9.239 -2.456 1.00 0.00 C ATOM 348 OD1 ASN A 27 -2.778 -9.344 -1.509 1.00 0.00 O ATOM 349 ND2 ASN A 27 -2.230 -8.375 -3.425 1.00 0.00 N ATOM 0 H ASN A 27 0.326 -9.534 -0.561 1.00 0.00 H new ATOM 0 HA ASN A 27 -1.542 -11.510 -1.123 1.00 0.00 H new ATOM 0 HB2 ASN A 27 0.094 -9.506 -2.697 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -0.884 -10.682 -3.553 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -3.057 -7.778 -3.396 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -1.576 -8.303 -4.205 1.00 0.00 H new ATOM 356 N ALA A 28 1.560 -12.260 -1.992 1.00 0.00 N ATOM 357 CA ALA A 28 2.396 -13.381 -2.398 1.00 0.00 C ATOM 358 C ALA A 28 2.274 -14.527 -1.392 1.00 0.00 C ATOM 359 O ALA A 28 2.110 -15.677 -1.803 1.00 0.00 O ATOM 360 CB ALA A 28 3.851 -12.943 -2.557 1.00 0.00 C ATOM 0 H ALA A 28 2.085 -11.432 -1.711 1.00 0.00 H new ATOM 0 HA ALA A 28 2.048 -13.739 -3.367 1.00 0.00 H new ATOM 0 HB1 ALA A 28 4.457 -13.797 -2.861 1.00 0.00 H new ATOM 0 HB2 ALA A 28 3.915 -12.164 -3.316 1.00 0.00 H new ATOM 0 HB3 ALA A 28 4.220 -12.556 -1.607 1.00 0.00 H new ATOM 366 N LYS A 29 2.316 -14.232 -0.087 1.00 0.00 N ATOM 367 CA LYS A 29 2.081 -15.232 0.954 1.00 0.00 C ATOM 368 C LYS A 29 0.705 -15.846 0.752 1.00 0.00 C ATOM 369 O LYS A 29 0.556 -17.051 0.576 1.00 0.00 O ATOM 370 CB LYS A 29 2.205 -14.571 2.330 1.00 0.00 C ATOM 371 CG LYS A 29 2.108 -15.570 3.492 1.00 0.00 C ATOM 372 CD LYS A 29 2.627 -14.932 4.785 1.00 0.00 C ATOM 373 CE LYS A 29 2.298 -15.804 6.000 1.00 0.00 C ATOM 374 NZ LYS A 29 3.027 -15.359 7.205 1.00 0.00 N ATOM 0 H LYS A 29 2.513 -13.298 0.273 1.00 0.00 H new ATOM 0 HA LYS A 29 2.823 -16.028 0.894 1.00 0.00 H new ATOM 0 HB2 LYS A 29 3.159 -14.046 2.389 1.00 0.00 H new ATOM 0 HB3 LYS A 29 1.421 -13.821 2.438 1.00 0.00 H new ATOM 0 HG2 LYS A 29 1.073 -15.886 3.624 1.00 0.00 H new ATOM 0 HG3 LYS A 29 2.687 -16.464 3.261 1.00 0.00 H new ATOM 0 HD2 LYS A 29 3.706 -14.790 4.717 1.00 0.00 H new ATOM 0 HD3 LYS A 29 2.183 -13.945 4.911 1.00 0.00 H new ATOM 0 HE2 LYS A 29 1.225 -15.772 6.191 1.00 0.00 H new ATOM 0 HE3 LYS A 29 2.552 -16.841 5.783 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 2.779 -15.973 8.007 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 4.051 -15.413 7.031 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 2.765 -14.377 7.426 1.00 0.00 H new ATOM 388 N ALA A 30 -0.299 -14.978 0.722 1.00 0.00 N ATOM 389 CA ALA A 30 -1.682 -15.333 0.536 1.00 0.00 C ATOM 390 C ALA A 30 -1.928 -16.101 -0.773 1.00 0.00 C ATOM 391 O ALA A 30 -2.853 -16.906 -0.822 1.00 0.00 O ATOM 392 CB ALA A 30 -2.567 -14.089 0.633 1.00 0.00 C ATOM 0 H ALA A 30 -0.157 -13.974 0.831 1.00 0.00 H new ATOM 0 HA ALA A 30 -1.953 -16.017 1.340 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -3.610 -14.372 0.490 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -2.446 -13.632 1.615 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -2.276 -13.375 -0.137 1.00 0.00 H new ATOM 398 N ALA A 31 -1.130 -15.887 -1.825 1.00 0.00 N ATOM 399 CA ALA A 31 -1.210 -16.623 -3.083 1.00 0.00 C ATOM 400 C ALA A 31 -0.653 -18.035 -2.912 1.00 0.00 C ATOM 401 O ALA A 31 -1.238 -18.980 -3.431 1.00 0.00 O ATOM 402 CB ALA A 31 -0.453 -15.894 -4.202 1.00 0.00 C ATOM 0 H ALA A 31 -0.395 -15.180 -1.821 1.00 0.00 H new ATOM 0 HA ALA A 31 -2.261 -16.686 -3.365 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -0.531 -16.466 -5.126 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -0.886 -14.905 -4.350 1.00 0.00 H new ATOM 0 HB3 ALA A 31 0.596 -15.792 -3.925 1.00 0.00 H new ATOM 408 N ALA A 32 0.461 -18.202 -2.191 1.00 0.00 N ATOM 409 CA ALA A 32 0.992 -19.510 -1.868 1.00 0.00 C ATOM 410 C ALA A 32 -0.049 -20.294 -1.060 1.00 0.00 C ATOM 411 O ALA A 32 -0.333 -21.454 -1.366 1.00 0.00 O ATOM 412 CB ALA A 32 2.319 -19.379 -1.116 1.00 0.00 C ATOM 0 H ALA A 32 1.012 -17.428 -1.820 1.00 0.00 H new ATOM 0 HA ALA A 32 1.198 -20.061 -2.786 1.00 0.00 H new ATOM 0 HB1 ALA A 32 2.704 -20.371 -0.881 1.00 0.00 H new ATOM 0 HB2 ALA A 32 3.039 -18.849 -1.739 1.00 0.00 H new ATOM 0 HB3 ALA A 32 2.160 -18.824 -0.192 1.00 0.00 H new ATOM 418 N GLU A 33 -0.660 -19.640 -0.073 1.00 0.00 N ATOM 419 CA GLU A 33 -1.744 -20.169 0.726 1.00 0.00 C ATOM 420 C GLU A 33 -2.947 -20.501 -0.171 1.00 0.00 C ATOM 421 O GLU A 33 -3.534 -21.572 -0.028 1.00 0.00 O ATOM 422 CB GLU A 33 -2.058 -19.130 1.817 1.00 0.00 C ATOM 423 CG GLU A 33 -0.944 -19.084 2.882 1.00 0.00 C ATOM 424 CD GLU A 33 -1.087 -17.983 3.942 1.00 0.00 C ATOM 425 OE1 GLU A 33 -1.766 -16.953 3.727 1.00 0.00 O ATOM 426 OE2 GLU A 33 -0.448 -18.133 5.013 1.00 0.00 O ATOM 0 H GLU A 33 -0.397 -18.692 0.195 1.00 0.00 H new ATOM 0 HA GLU A 33 -1.474 -21.107 1.211 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -2.171 -18.145 1.363 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -3.008 -19.374 2.292 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -0.909 -20.049 3.388 1.00 0.00 H new ATOM 0 HG3 GLU A 33 0.013 -18.955 2.376 1.00 0.00 H new ATOM 433 N ALA A 34 -3.278 -19.649 -1.150 1.00 0.00 N ATOM 434 CA ALA A 34 -4.360 -19.882 -2.102 1.00 0.00 C ATOM 435 C ALA A 34 -4.095 -21.109 -2.976 1.00 0.00 C ATOM 436 O ALA A 34 -5.043 -21.824 -3.313 1.00 0.00 O ATOM 437 CB ALA A 34 -4.585 -18.660 -3.000 1.00 0.00 C ATOM 0 H ALA A 34 -2.791 -18.766 -1.301 1.00 0.00 H new ATOM 0 HA ALA A 34 -5.258 -20.063 -1.511 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -5.397 -18.866 -3.698 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -4.845 -17.799 -2.384 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -3.673 -18.445 -3.558 1.00 0.00 H new ATOM 443 N VAL A 35 -2.840 -21.344 -3.362 1.00 0.00 N ATOM 444 CA VAL A 35 -2.403 -22.511 -4.119 1.00 0.00 C ATOM 445 C VAL A 35 -2.604 -23.770 -3.278 1.00 0.00 C ATOM 446 O VAL A 35 -3.205 -24.726 -3.771 1.00 0.00 O ATOM 447 CB VAL A 35 -0.956 -22.292 -4.622 1.00 0.00 C ATOM 448 CG1 VAL A 35 -0.211 -23.580 -4.994 1.00 0.00 C ATOM 449 CG2 VAL A 35 -0.989 -21.366 -5.845 1.00 0.00 C ATOM 0 H VAL A 35 -2.076 -20.703 -3.147 1.00 0.00 H new ATOM 0 HA VAL A 35 -3.009 -22.652 -5.014 1.00 0.00 H new ATOM 0 HB VAL A 35 -0.407 -21.852 -3.789 1.00 0.00 H new ATOM 0 HG11 VAL A 35 0.794 -23.333 -5.336 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -0.148 -24.229 -4.121 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -0.749 -24.094 -5.790 1.00 0.00 H new ATOM 0 HG21 VAL A 35 0.026 -21.205 -6.207 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -1.587 -21.825 -6.633 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -1.430 -20.409 -5.565 1.00 0.00 H new ATOM 459 N ALA A 36 -2.185 -23.756 -2.009 1.00 0.00 N ATOM 460 CA ALA A 36 -2.431 -24.860 -1.081 1.00 0.00 C ATOM 461 C ALA A 36 -3.939 -25.098 -0.931 1.00 0.00 C ATOM 462 O ALA A 36 -4.413 -26.233 -0.958 1.00 0.00 O ATOM 463 CB ALA A 36 -1.777 -24.567 0.273 1.00 0.00 C ATOM 0 H ALA A 36 -1.667 -22.980 -1.598 1.00 0.00 H new ATOM 0 HA ALA A 36 -1.984 -25.770 -1.481 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -1.967 -25.395 0.956 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -0.702 -24.446 0.139 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -2.196 -23.651 0.689 1.00 0.00 H new ATOM 469 N ARG A 37 -4.718 -24.021 -0.822 1.00 0.00 N ATOM 470 CA ARG A 37 -6.179 -24.032 -0.799 1.00 0.00 C ATOM 471 C ARG A 37 -6.797 -24.351 -2.172 1.00 0.00 C ATOM 472 O ARG A 37 -8.017 -24.243 -2.321 1.00 0.00 O ATOM 473 CB ARG A 37 -6.667 -22.678 -0.252 1.00 0.00 C ATOM 474 CG ARG A 37 -6.526 -22.530 1.268 1.00 0.00 C ATOM 475 CD ARG A 37 -7.418 -23.529 2.015 1.00 0.00 C ATOM 476 NE ARG A 37 -7.873 -22.970 3.292 1.00 0.00 N ATOM 477 CZ ARG A 37 -7.891 -23.542 4.497 1.00 0.00 C ATOM 478 NH1 ARG A 37 -7.419 -24.768 4.711 1.00 0.00 N ATOM 479 NH2 ARG A 37 -8.398 -22.844 5.502 1.00 0.00 N ATOM 0 H ARG A 37 -4.332 -23.080 -0.744 1.00 0.00 H new ATOM 0 HA ARG A 37 -6.512 -24.837 -0.144 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -6.107 -21.879 -0.738 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -7.714 -22.544 -0.524 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -5.486 -22.684 1.555 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -6.790 -21.514 1.562 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -8.279 -23.786 1.398 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -6.867 -24.452 2.193 1.00 0.00 H new ATOM 0 HE ARG A 37 -8.224 -22.013 3.254 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -7.025 -25.305 3.938 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -7.451 -25.170 5.648 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -8.757 -21.903 5.340 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -8.429 -23.247 6.438 1.00 0.00 H new HETATM 493 N NH2 A 38 -6.022 -24.728 -3.181 1.00 0.00 N TER 496 NH2 A 38