USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=2 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 Single : A 1 ASP N :NH3+ -150:sc= 0.643 (180deg=-0.392) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.0528 K(o=-0.053,f=-1.2) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= -0.878 X(o=-0.88,f=-1.1) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -5.164 24.079 2.401 1.00 0.00 N ATOM 2 CA ASP A 1 -5.533 24.779 1.160 1.00 0.00 C ATOM 3 C ASP A 1 -4.961 24.087 -0.038 1.00 0.00 C ATOM 4 O ASP A 1 -4.173 23.194 0.184 1.00 0.00 O ATOM 5 CB ASP A 1 -5.049 26.229 1.169 1.00 0.00 C ATOM 6 CG ASP A 1 -3.528 26.286 0.976 1.00 0.00 C ATOM 7 OD1 ASP A 1 -2.804 25.410 1.506 1.00 0.00 O ATOM 8 OD2 ASP A 1 -3.071 27.194 0.249 1.00 0.00 O ATOM 0 H1 ASP A 1 -5.911 24.215 3.112 1.00 0.00 H new ATOM 0 H2 ASP A 1 -5.052 23.063 2.207 1.00 0.00 H new ATOM 0 H3 ASP A 1 -4.268 24.463 2.763 1.00 0.00 H new ATOM 0 HA ASP A 1 -6.621 24.767 1.104 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -5.544 26.789 0.376 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -5.320 26.704 2.112 1.00 0.00 H new ATOM 15 N VAL A 2 -5.313 24.445 -1.277 1.00 0.00 N ATOM 16 CA VAL A 2 -4.954 23.617 -2.434 1.00 0.00 C ATOM 17 C VAL A 2 -3.487 23.212 -2.418 1.00 0.00 C ATOM 18 O VAL A 2 -3.229 22.037 -2.628 1.00 0.00 O ATOM 19 CB VAL A 2 -5.375 24.233 -3.787 1.00 0.00 C ATOM 20 CG1 VAL A 2 -4.985 23.334 -4.975 1.00 0.00 C ATOM 21 CG2 VAL A 2 -6.891 24.430 -3.843 1.00 0.00 C ATOM 0 H VAL A 2 -5.838 25.289 -1.504 1.00 0.00 H new ATOM 0 HA VAL A 2 -5.540 22.703 -2.333 1.00 0.00 H new ATOM 0 HB VAL A 2 -4.855 25.188 -3.863 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -5.300 23.805 -5.906 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -3.904 23.194 -4.986 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -5.475 22.366 -4.875 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -7.166 24.865 -4.804 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -7.388 23.467 -3.725 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -7.201 25.099 -3.040 1.00 0.00 H new ATOM 31 N ALA A 3 -2.567 24.110 -2.080 1.00 0.00 N ATOM 32 CA ALA A 3 -1.151 23.804 -1.904 1.00 0.00 C ATOM 33 C ALA A 3 -0.919 22.722 -0.844 1.00 0.00 C ATOM 34 O ALA A 3 -0.339 21.672 -1.137 1.00 0.00 O ATOM 35 CB ALA A 3 -0.368 25.078 -1.575 1.00 0.00 C ATOM 0 H ALA A 3 -2.790 25.092 -1.917 1.00 0.00 H new ATOM 0 HA ALA A 3 -0.782 23.401 -2.847 1.00 0.00 H new ATOM 0 HB1 ALA A 3 0.687 24.834 -1.446 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -0.478 25.793 -2.390 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -0.754 25.515 -0.654 1.00 0.00 H new ATOM 41 N SER A 4 -1.330 22.983 0.393 1.00 0.00 N ATOM 42 CA SER A 4 -1.164 22.056 1.507 1.00 0.00 C ATOM 43 C SER A 4 -1.928 20.758 1.245 1.00 0.00 C ATOM 44 O SER A 4 -1.350 19.679 1.315 1.00 0.00 O ATOM 45 CB SER A 4 -1.603 22.762 2.788 1.00 0.00 C ATOM 46 OG SER A 4 -1.636 21.909 3.910 1.00 0.00 O ATOM 0 H SER A 4 -1.793 23.854 0.653 1.00 0.00 H new ATOM 0 HA SER A 4 -0.119 21.767 1.619 1.00 0.00 H new ATOM 0 HB2 SER A 4 -0.924 23.590 2.990 1.00 0.00 H new ATOM 0 HB3 SER A 4 -2.593 23.191 2.637 1.00 0.00 H new ATOM 0 HG SER A 4 -1.922 22.416 4.698 1.00 0.00 H new ATOM 52 N ASP A 5 -3.214 20.850 0.919 1.00 0.00 N ATOM 53 CA ASP A 5 -4.098 19.758 0.543 1.00 0.00 C ATOM 54 C ASP A 5 -3.493 18.905 -0.572 1.00 0.00 C ATOM 55 O ASP A 5 -3.613 17.681 -0.546 1.00 0.00 O ATOM 56 CB ASP A 5 -5.411 20.379 0.048 1.00 0.00 C ATOM 57 CG ASP A 5 -6.202 21.160 1.094 1.00 0.00 C ATOM 58 OD1 ASP A 5 -5.786 21.269 2.272 1.00 0.00 O ATOM 59 OD2 ASP A 5 -7.207 21.789 0.704 1.00 0.00 O ATOM 0 H ASP A 5 -3.695 21.749 0.911 1.00 0.00 H new ATOM 0 HA ASP A 5 -4.259 19.109 1.404 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -5.187 21.045 -0.785 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -6.045 19.583 -0.342 1.00 0.00 H new ATOM 64 N ALA A 6 -2.869 19.528 -1.577 1.00 0.00 N ATOM 65 CA ALA A 6 -2.259 18.839 -2.706 1.00 0.00 C ATOM 66 C ALA A 6 -1.041 18.049 -2.231 1.00 0.00 C ATOM 67 O ALA A 6 -0.824 16.923 -2.690 1.00 0.00 O ATOM 68 CB ALA A 6 -1.832 19.821 -3.802 1.00 0.00 C ATOM 0 H ALA A 6 -2.775 20.543 -1.624 1.00 0.00 H new ATOM 0 HA ALA A 6 -3.004 18.163 -3.126 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -1.381 19.271 -4.628 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -2.705 20.366 -4.162 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -1.106 20.526 -3.396 1.00 0.00 H new ATOM 74 N LYS A 7 -0.231 18.647 -1.346 1.00 0.00 N ATOM 75 CA LYS A 7 0.929 17.995 -0.749 1.00 0.00 C ATOM 76 C LYS A 7 0.469 16.782 0.028 1.00 0.00 C ATOM 77 O LYS A 7 0.931 15.678 -0.233 1.00 0.00 O ATOM 78 CB LYS A 7 1.688 18.943 0.188 1.00 0.00 C ATOM 79 CG LYS A 7 3.001 18.327 0.705 1.00 0.00 C ATOM 80 CD LYS A 7 4.038 17.953 -0.365 1.00 0.00 C ATOM 81 CE LYS A 7 5.327 17.433 0.286 1.00 0.00 C ATOM 82 NZ LYS A 7 6.230 18.522 0.715 1.00 0.00 N ATOM 0 H LYS A 7 -0.369 19.605 -1.026 1.00 0.00 H new ATOM 0 HA LYS A 7 1.606 17.700 -1.550 1.00 0.00 H new ATOM 0 HB2 LYS A 7 1.908 19.872 -0.339 1.00 0.00 H new ATOM 0 HB3 LYS A 7 1.052 19.200 1.035 1.00 0.00 H new ATOM 0 HG2 LYS A 7 3.461 19.031 1.398 1.00 0.00 H new ATOM 0 HG3 LYS A 7 2.758 17.431 1.276 1.00 0.00 H new ATOM 0 HD2 LYS A 7 3.626 17.191 -1.027 1.00 0.00 H new ATOM 0 HD3 LYS A 7 4.262 18.824 -0.981 1.00 0.00 H new ATOM 0 HE2 LYS A 7 5.071 16.818 1.149 1.00 0.00 H new ATOM 0 HE3 LYS A 7 5.851 16.789 -0.420 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 7.084 18.115 1.147 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 6.499 19.095 -0.110 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 5.743 19.123 1.410 1.00 0.00 H new ATOM 96 N ALA A 8 -0.443 17.009 0.965 1.00 0.00 N ATOM 97 CA ALA A 8 -0.995 15.996 1.844 1.00 0.00 C ATOM 98 C ALA A 8 -1.539 14.832 1.021 1.00 0.00 C ATOM 99 O ALA A 8 -1.253 13.684 1.332 1.00 0.00 O ATOM 100 CB ALA A 8 -2.068 16.624 2.731 1.00 0.00 C ATOM 0 H ALA A 8 -0.830 17.937 1.137 1.00 0.00 H new ATOM 0 HA ALA A 8 -0.215 15.597 2.493 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -2.484 15.864 3.392 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.626 17.422 3.328 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -2.861 17.035 2.107 1.00 0.00 H new ATOM 106 N ALA A 9 -2.255 15.104 -0.072 1.00 0.00 N ATOM 107 CA ALA A 9 -2.755 14.079 -0.962 1.00 0.00 C ATOM 108 C ALA A 9 -1.642 13.212 -1.575 1.00 0.00 C ATOM 109 O ALA A 9 -1.842 12.012 -1.777 1.00 0.00 O ATOM 110 CB ALA A 9 -3.625 14.723 -2.043 1.00 0.00 C ATOM 0 H ALA A 9 -2.501 16.052 -0.358 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.361 13.394 -0.369 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -4.002 13.951 -2.714 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -4.464 15.239 -1.576 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.030 15.438 -2.611 1.00 0.00 H new ATOM 116 N ALA A 10 -0.482 13.798 -1.889 1.00 0.00 N ATOM 117 CA ALA A 10 0.675 13.065 -2.393 1.00 0.00 C ATOM 118 C ALA A 10 1.364 12.294 -1.262 1.00 0.00 C ATOM 119 O ALA A 10 1.759 11.145 -1.451 1.00 0.00 O ATOM 120 CB ALA A 10 1.654 14.035 -3.067 1.00 0.00 C ATOM 0 H ALA A 10 -0.322 14.801 -1.799 1.00 0.00 H new ATOM 0 HA ALA A 10 0.336 12.340 -3.133 1.00 0.00 H new ATOM 0 HB1 ALA A 10 2.515 13.481 -3.441 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.156 14.536 -3.897 1.00 0.00 H new ATOM 0 HB3 ALA A 10 1.987 14.778 -2.342 1.00 0.00 H new ATOM 126 N GLU A 11 1.516 12.908 -0.090 1.00 0.00 N ATOM 127 CA GLU A 11 2.096 12.335 1.114 1.00 0.00 C ATOM 128 C GLU A 11 1.295 11.119 1.591 1.00 0.00 C ATOM 129 O GLU A 11 1.860 10.123 2.051 1.00 0.00 O ATOM 130 CB GLU A 11 2.109 13.408 2.209 1.00 0.00 C ATOM 131 CG GLU A 11 3.191 14.471 1.990 1.00 0.00 C ATOM 132 CD GLU A 11 3.150 15.577 3.048 1.00 0.00 C ATOM 133 OE1 GLU A 11 2.069 15.891 3.597 1.00 0.00 O ATOM 134 OE2 GLU A 11 4.208 16.196 3.295 1.00 0.00 O ATOM 0 H GLU A 11 1.219 13.874 0.048 1.00 0.00 H new ATOM 0 HA GLU A 11 3.110 12.001 0.895 1.00 0.00 H new ATOM 0 HB2 GLU A 11 1.133 13.893 2.247 1.00 0.00 H new ATOM 0 HB3 GLU A 11 2.266 12.931 3.176 1.00 0.00 H new ATOM 0 HG2 GLU A 11 4.171 13.995 2.005 1.00 0.00 H new ATOM 0 HG3 GLU A 11 3.066 14.913 1.002 1.00 0.00 H new ATOM 141 N LEU A 12 -0.030 11.195 1.487 1.00 0.00 N ATOM 142 CA LEU A 12 -0.973 10.134 1.762 1.00 0.00 C ATOM 143 C LEU A 12 -0.668 8.961 0.845 1.00 0.00 C ATOM 144 O LEU A 12 -0.419 7.863 1.327 1.00 0.00 O ATOM 145 CB LEU A 12 -2.392 10.703 1.621 1.00 0.00 C ATOM 146 CG LEU A 12 -3.517 9.675 1.834 1.00 0.00 C ATOM 147 CD1 LEU A 12 -4.743 10.375 2.424 1.00 0.00 C ATOM 148 CD2 LEU A 12 -3.939 9.027 0.510 1.00 0.00 C ATOM 0 H LEU A 12 -0.493 12.054 1.190 1.00 0.00 H new ATOM 0 HA LEU A 12 -0.891 9.752 2.779 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -2.517 11.514 2.339 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -2.498 11.138 0.627 1.00 0.00 H new ATOM 0 HG LEU A 12 -3.139 8.906 2.508 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -5.540 9.647 2.575 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -4.479 10.827 3.380 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -5.085 11.150 1.738 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -4.735 8.306 0.695 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -4.298 9.796 -0.173 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -3.084 8.517 0.066 1.00 0.00 H new ATOM 160 N VAL A 13 -0.623 9.192 -0.466 1.00 0.00 N ATOM 161 CA VAL A 13 -0.257 8.192 -1.459 1.00 0.00 C ATOM 162 C VAL A 13 1.150 7.636 -1.215 1.00 0.00 C ATOM 163 O VAL A 13 1.361 6.453 -1.462 1.00 0.00 O ATOM 164 CB VAL A 13 -0.446 8.782 -2.855 1.00 0.00 C ATOM 165 CG1 VAL A 13 0.136 7.947 -3.999 1.00 0.00 C ATOM 166 CG2 VAL A 13 -1.939 8.969 -3.144 1.00 0.00 C ATOM 0 H VAL A 13 -0.845 10.100 -0.873 1.00 0.00 H new ATOM 0 HA VAL A 13 -0.917 7.329 -1.371 1.00 0.00 H new ATOM 0 HB VAL A 13 0.102 9.724 -2.830 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -0.050 8.450 -4.948 1.00 0.00 H new ATOM 0 HG12 VAL A 13 1.210 7.830 -3.854 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -0.338 6.965 -4.010 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -2.067 9.390 -4.141 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -2.444 8.004 -3.090 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.370 9.646 -2.406 1.00 0.00 H new ATOM 176 N ALA A 14 2.103 8.435 -0.725 1.00 0.00 N ATOM 177 CA ALA A 14 3.443 7.964 -0.402 1.00 0.00 C ATOM 178 C ALA A 14 3.400 6.961 0.753 1.00 0.00 C ATOM 179 O ALA A 14 3.945 5.863 0.632 1.00 0.00 O ATOM 180 CB ALA A 14 4.381 9.137 -0.100 1.00 0.00 C ATOM 0 H ALA A 14 1.961 9.428 -0.543 1.00 0.00 H new ATOM 0 HA ALA A 14 3.844 7.446 -1.274 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.374 8.757 0.138 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.441 9.789 -0.972 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.996 9.702 0.749 1.00 0.00 H new ATOM 186 N ALA A 15 2.714 7.293 1.850 1.00 0.00 N ATOM 187 CA ALA A 15 2.533 6.383 2.968 1.00 0.00 C ATOM 188 C ALA A 15 1.734 5.146 2.538 1.00 0.00 C ATOM 189 O ALA A 15 1.996 4.016 2.962 1.00 0.00 O ATOM 190 CB ALA A 15 1.831 7.122 4.110 1.00 0.00 C ATOM 0 H ALA A 15 2.271 8.202 1.981 1.00 0.00 H new ATOM 0 HA ALA A 15 3.507 6.038 3.314 1.00 0.00 H new ATOM 0 HB1 ALA A 15 1.693 6.443 4.952 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.440 7.970 4.424 1.00 0.00 H new ATOM 0 HB3 ALA A 15 0.860 7.480 3.769 1.00 0.00 H new ATOM 196 N ASN A 16 0.743 5.353 1.675 1.00 0.00 N ATOM 197 CA ASN A 16 -0.108 4.306 1.134 1.00 0.00 C ATOM 198 C ASN A 16 0.640 3.446 0.122 1.00 0.00 C ATOM 199 O ASN A 16 0.221 2.317 -0.100 1.00 0.00 O ATOM 200 CB ASN A 16 -1.389 4.914 0.540 1.00 0.00 C ATOM 201 CG ASN A 16 -2.379 5.349 1.618 1.00 0.00 C ATOM 202 OD1 ASN A 16 -2.181 5.125 2.814 1.00 0.00 O ATOM 203 ND2 ASN A 16 -3.484 5.956 1.232 1.00 0.00 N ATOM 0 H ASN A 16 0.506 6.281 1.325 1.00 0.00 H new ATOM 0 HA ASN A 16 -0.400 3.643 1.949 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -1.128 5.773 -0.078 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -1.865 4.184 -0.114 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -4.177 6.241 1.924 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -3.645 6.140 0.242 1.00 0.00 H new ATOM 210 N ALA A 17 1.753 3.905 -0.461 1.00 0.00 N ATOM 211 CA ALA A 17 2.578 3.079 -1.332 1.00 0.00 C ATOM 212 C ALA A 17 3.221 1.970 -0.497 1.00 0.00 C ATOM 213 O ALA A 17 3.310 0.834 -0.963 1.00 0.00 O ATOM 214 CB ALA A 17 3.635 3.918 -2.057 1.00 0.00 C ATOM 0 H ALA A 17 2.101 4.856 -0.339 1.00 0.00 H new ATOM 0 HA ALA A 17 1.952 2.630 -2.104 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.234 3.272 -2.699 1.00 0.00 H new ATOM 0 HB2 ALA A 17 3.143 4.678 -2.664 1.00 0.00 H new ATOM 0 HB3 ALA A 17 4.281 4.402 -1.324 1.00 0.00 H new ATOM 220 N LYS A 18 3.621 2.264 0.752 1.00 0.00 N ATOM 221 CA LYS A 18 4.117 1.222 1.647 1.00 0.00 C ATOM 222 C LYS A 18 3.006 0.228 1.892 1.00 0.00 C ATOM 223 O LYS A 18 3.203 -0.962 1.685 1.00 0.00 O ATOM 224 CB LYS A 18 4.636 1.777 2.976 1.00 0.00 C ATOM 225 CG LYS A 18 5.500 0.767 3.760 1.00 0.00 C ATOM 226 CD LYS A 18 6.721 0.233 2.985 1.00 0.00 C ATOM 227 CE LYS A 18 6.419 -1.131 2.342 1.00 0.00 C ATOM 228 NZ LYS A 18 7.347 -1.479 1.247 1.00 0.00 N ATOM 0 H LYS A 18 3.609 3.201 1.154 1.00 0.00 H new ATOM 0 HA LYS A 18 4.967 0.739 1.165 1.00 0.00 H new ATOM 0 HB2 LYS A 18 5.223 2.675 2.783 1.00 0.00 H new ATOM 0 HB3 LYS A 18 3.789 2.077 3.593 1.00 0.00 H new ATOM 0 HG2 LYS A 18 5.847 1.241 4.678 1.00 0.00 H new ATOM 0 HG3 LYS A 18 4.875 -0.076 4.053 1.00 0.00 H new ATOM 0 HD2 LYS A 18 7.005 0.947 2.212 1.00 0.00 H new ATOM 0 HD3 LYS A 18 7.571 0.139 3.661 1.00 0.00 H new ATOM 0 HE2 LYS A 18 6.466 -1.905 3.108 1.00 0.00 H new ATOM 0 HE3 LYS A 18 5.399 -1.126 1.957 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 7.090 -2.408 0.856 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 7.286 -0.760 0.498 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 8.319 -1.515 1.614 1.00 0.00 H new ATOM 242 N ALA A 19 1.842 0.731 2.297 1.00 0.00 N ATOM 243 CA ALA A 19 0.659 -0.064 2.547 1.00 0.00 C ATOM 244 C ALA A 19 0.347 -0.982 1.366 1.00 0.00 C ATOM 245 O ALA A 19 0.091 -2.165 1.569 1.00 0.00 O ATOM 246 CB ALA A 19 -0.540 0.833 2.856 1.00 0.00 C ATOM 0 H ALA A 19 1.700 1.727 2.462 1.00 0.00 H new ATOM 0 HA ALA A 19 0.859 -0.690 3.417 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -1.419 0.215 3.041 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -0.327 1.434 3.740 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -0.731 1.490 2.008 1.00 0.00 H new ATOM 252 N ALA A 20 0.392 -0.451 0.145 1.00 0.00 N ATOM 253 CA ALA A 20 0.167 -1.179 -1.087 1.00 0.00 C ATOM 254 C ALA A 20 1.197 -2.295 -1.246 1.00 0.00 C ATOM 255 O ALA A 20 0.825 -3.443 -1.471 1.00 0.00 O ATOM 256 CB ALA A 20 0.203 -0.200 -2.266 1.00 0.00 C ATOM 0 H ALA A 20 0.595 0.536 -0.011 1.00 0.00 H new ATOM 0 HA ALA A 20 -0.815 -1.651 -1.061 1.00 0.00 H new ATOM 0 HB1 ALA A 20 0.034 -0.744 -3.196 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -0.576 0.552 -2.139 1.00 0.00 H new ATOM 0 HB3 ALA A 20 1.176 0.289 -2.303 1.00 0.00 H new ATOM 262 N ALA A 21 2.487 -1.982 -1.107 1.00 0.00 N ATOM 263 CA ALA A 21 3.558 -2.963 -1.214 1.00 0.00 C ATOM 264 C ALA A 21 3.477 -4.028 -0.112 1.00 0.00 C ATOM 265 O ALA A 21 3.846 -5.181 -0.325 1.00 0.00 O ATOM 266 CB ALA A 21 4.900 -2.232 -1.190 1.00 0.00 C ATOM 0 H ALA A 21 2.815 -1.035 -0.916 1.00 0.00 H new ATOM 0 HA ALA A 21 3.453 -3.498 -2.158 1.00 0.00 H new ATOM 0 HB1 ALA A 21 5.710 -2.957 -1.270 1.00 0.00 H new ATOM 0 HB2 ALA A 21 4.951 -1.537 -2.028 1.00 0.00 H new ATOM 0 HB3 ALA A 21 4.997 -1.680 -0.255 1.00 0.00 H new ATOM 272 N GLU A 22 3.014 -3.654 1.075 1.00 0.00 N ATOM 273 CA GLU A 22 2.742 -4.516 2.207 1.00 0.00 C ATOM 274 C GLU A 22 1.573 -5.452 1.911 1.00 0.00 C ATOM 275 O GLU A 22 1.662 -6.650 2.183 1.00 0.00 O ATOM 276 CB GLU A 22 2.497 -3.669 3.464 1.00 0.00 C ATOM 277 CG GLU A 22 3.812 -3.231 4.113 1.00 0.00 C ATOM 278 CD GLU A 22 4.442 -4.397 4.879 1.00 0.00 C ATOM 279 OE1 GLU A 22 4.024 -4.659 6.033 1.00 0.00 O ATOM 280 OE2 GLU A 22 5.281 -5.116 4.288 1.00 0.00 O ATOM 0 H GLU A 22 2.807 -2.677 1.280 1.00 0.00 H new ATOM 0 HA GLU A 22 3.612 -5.146 2.392 1.00 0.00 H new ATOM 0 HB2 GLU A 22 1.909 -2.789 3.202 1.00 0.00 H new ATOM 0 HB3 GLU A 22 1.910 -4.243 4.181 1.00 0.00 H new ATOM 0 HG2 GLU A 22 4.502 -2.875 3.348 1.00 0.00 H new ATOM 0 HG3 GLU A 22 3.630 -2.397 4.791 1.00 0.00 H new ATOM 287 N LEU A 23 0.491 -4.924 1.340 1.00 0.00 N ATOM 288 CA LEU A 23 -0.665 -5.679 0.913 1.00 0.00 C ATOM 289 C LEU A 23 -0.256 -6.672 -0.167 1.00 0.00 C ATOM 290 O LEU A 23 -0.596 -7.842 -0.069 1.00 0.00 O ATOM 291 CB LEU A 23 -1.809 -4.752 0.500 1.00 0.00 C ATOM 292 CG LEU A 23 -3.133 -5.547 0.475 1.00 0.00 C ATOM 293 CD1 LEU A 23 -4.158 -4.994 1.470 1.00 0.00 C ATOM 294 CD2 LEU A 23 -3.721 -5.524 -0.926 1.00 0.00 C ATOM 0 H LEU A 23 0.402 -3.924 1.160 1.00 0.00 H new ATOM 0 HA LEU A 23 -1.056 -6.261 1.748 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -1.886 -3.919 1.198 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.609 -4.326 -0.483 1.00 0.00 H new ATOM 0 HG LEU A 23 -2.904 -6.571 0.770 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -5.072 -5.585 1.416 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -3.750 -5.047 2.480 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -4.382 -3.956 1.223 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -4.655 -6.086 -0.938 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -3.914 -4.493 -1.223 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -3.016 -5.976 -1.624 1.00 0.00 H new ATOM 306 N VAL A 24 0.534 -6.244 -1.150 1.00 0.00 N ATOM 307 CA VAL A 24 1.111 -7.093 -2.184 1.00 0.00 C ATOM 308 C VAL A 24 2.019 -8.159 -1.567 1.00 0.00 C ATOM 309 O VAL A 24 1.987 -9.287 -2.050 1.00 0.00 O ATOM 310 CB VAL A 24 1.818 -6.204 -3.219 1.00 0.00 C ATOM 311 CG1 VAL A 24 2.828 -6.902 -4.142 1.00 0.00 C ATOM 312 CG2 VAL A 24 0.756 -5.540 -4.105 1.00 0.00 C ATOM 0 H VAL A 24 0.797 -5.264 -1.250 1.00 0.00 H new ATOM 0 HA VAL A 24 0.330 -7.645 -2.706 1.00 0.00 H new ATOM 0 HB VAL A 24 2.400 -5.499 -2.626 1.00 0.00 H new ATOM 0 HG11 VAL A 24 3.260 -6.172 -4.827 1.00 0.00 H new ATOM 0 HG12 VAL A 24 3.620 -7.350 -3.542 1.00 0.00 H new ATOM 0 HG13 VAL A 24 2.322 -7.680 -4.713 1.00 0.00 H new ATOM 0 HG21 VAL A 24 1.244 -4.906 -4.845 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.174 -6.309 -4.614 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.094 -4.933 -3.487 1.00 0.00 H new ATOM 322 N ALA A 25 2.798 -7.861 -0.522 1.00 0.00 N ATOM 323 CA ALA A 25 3.622 -8.850 0.162 1.00 0.00 C ATOM 324 C ALA A 25 2.753 -9.913 0.847 1.00 0.00 C ATOM 325 O ALA A 25 2.997 -11.111 0.687 1.00 0.00 O ATOM 326 CB ALA A 25 4.568 -8.172 1.161 1.00 0.00 C ATOM 0 H ALA A 25 2.872 -6.923 -0.129 1.00 0.00 H new ATOM 0 HA ALA A 25 4.233 -9.358 -0.584 1.00 0.00 H new ATOM 0 HB1 ALA A 25 5.173 -8.929 1.660 1.00 0.00 H new ATOM 0 HB2 ALA A 25 5.220 -7.477 0.631 1.00 0.00 H new ATOM 0 HB3 ALA A 25 3.984 -7.627 1.903 1.00 0.00 H new ATOM 332 N ALA A 26 1.721 -9.493 1.585 1.00 0.00 N ATOM 333 CA ALA A 26 0.788 -10.406 2.228 1.00 0.00 C ATOM 334 C ALA A 26 0.056 -11.238 1.180 1.00 0.00 C ATOM 335 O ALA A 26 -0.030 -12.453 1.308 1.00 0.00 O ATOM 336 CB ALA A 26 -0.209 -9.638 3.104 1.00 0.00 C ATOM 0 H ALA A 26 1.514 -8.508 1.750 1.00 0.00 H new ATOM 0 HA ALA A 26 1.353 -11.079 2.872 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -0.897 -10.341 3.575 1.00 0.00 H new ATOM 0 HB2 ALA A 26 0.332 -9.088 3.874 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -0.772 -8.938 2.487 1.00 0.00 H new ATOM 342 N ASN A 27 -0.422 -10.593 0.119 1.00 0.00 N ATOM 343 CA ASN A 27 -1.057 -11.210 -1.036 1.00 0.00 C ATOM 344 C ASN A 27 -0.122 -12.219 -1.688 1.00 0.00 C ATOM 345 O ASN A 27 -0.572 -13.283 -2.101 1.00 0.00 O ATOM 346 CB ASN A 27 -1.428 -10.128 -2.067 1.00 0.00 C ATOM 347 CG ASN A 27 -2.711 -9.365 -1.774 1.00 0.00 C ATOM 348 OD1 ASN A 27 -3.568 -9.788 -1.004 1.00 0.00 O ATOM 349 ND2 ASN A 27 -2.926 -8.254 -2.451 1.00 0.00 N ATOM 0 H ASN A 27 -0.373 -9.577 0.040 1.00 0.00 H new ATOM 0 HA ASN A 27 -1.956 -11.725 -0.698 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -0.607 -9.414 -2.132 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -1.520 -10.598 -3.046 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -3.804 -7.747 -2.334 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -2.215 -7.901 -3.091 1.00 0.00 H new ATOM 356 N ALA A 28 1.172 -11.906 -1.790 1.00 0.00 N ATOM 357 CA ALA A 28 2.163 -12.786 -2.382 1.00 0.00 C ATOM 358 C ALA A 28 2.262 -14.069 -1.566 1.00 0.00 C ATOM 359 O ALA A 28 2.299 -15.157 -2.151 1.00 0.00 O ATOM 360 CB ALA A 28 3.533 -12.104 -2.475 1.00 0.00 C ATOM 0 H ALA A 28 1.558 -11.022 -1.458 1.00 0.00 H new ATOM 0 HA ALA A 28 1.846 -13.026 -3.397 1.00 0.00 H new ATOM 0 HB1 ALA A 28 4.252 -12.791 -2.923 1.00 0.00 H new ATOM 0 HB2 ALA A 28 3.453 -11.209 -3.092 1.00 0.00 H new ATOM 0 HB3 ALA A 28 3.870 -11.827 -1.476 1.00 0.00 H new ATOM 366 N LYS A 29 2.315 -13.946 -0.234 1.00 0.00 N ATOM 367 CA LYS A 29 2.300 -15.076 0.677 1.00 0.00 C ATOM 368 C LYS A 29 0.998 -15.845 0.491 1.00 0.00 C ATOM 369 O LYS A 29 1.029 -16.998 0.086 1.00 0.00 O ATOM 370 CB LYS A 29 2.462 -14.588 2.123 1.00 0.00 C ATOM 371 CG LYS A 29 2.746 -15.733 3.112 1.00 0.00 C ATOM 372 CD LYS A 29 4.228 -16.126 3.178 1.00 0.00 C ATOM 373 CE LYS A 29 4.968 -15.524 4.381 1.00 0.00 C ATOM 374 NZ LYS A 29 4.955 -14.047 4.410 1.00 0.00 N ATOM 0 H LYS A 29 2.370 -13.044 0.238 1.00 0.00 H new ATOM 0 HA LYS A 29 3.134 -15.744 0.460 1.00 0.00 H new ATOM 0 HB2 LYS A 29 3.276 -13.865 2.168 1.00 0.00 H new ATOM 0 HB3 LYS A 29 1.555 -14.066 2.429 1.00 0.00 H new ATOM 0 HG2 LYS A 29 2.412 -15.436 4.106 1.00 0.00 H new ATOM 0 HG3 LYS A 29 2.159 -16.605 2.825 1.00 0.00 H new ATOM 0 HD2 LYS A 29 4.306 -17.212 3.220 1.00 0.00 H new ATOM 0 HD3 LYS A 29 4.722 -15.806 2.260 1.00 0.00 H new ATOM 0 HE2 LYS A 29 4.517 -15.900 5.299 1.00 0.00 H new ATOM 0 HE3 LYS A 29 6.002 -15.869 4.370 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 5.472 -13.712 5.248 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 5.411 -13.679 3.551 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 3.972 -13.709 4.452 1.00 0.00 H new ATOM 388 N ALA A 30 -0.132 -15.197 0.762 1.00 0.00 N ATOM 389 CA ALA A 30 -1.460 -15.770 0.770 1.00 0.00 C ATOM 390 C ALA A 30 -1.791 -16.514 -0.524 1.00 0.00 C ATOM 391 O ALA A 30 -2.343 -17.608 -0.471 1.00 0.00 O ATOM 392 CB ALA A 30 -2.481 -14.666 1.046 1.00 0.00 C ATOM 0 H ALA A 30 -0.137 -14.204 0.994 1.00 0.00 H new ATOM 0 HA ALA A 30 -1.500 -16.516 1.563 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -3.484 -15.092 1.053 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -2.273 -14.212 2.015 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -2.415 -13.906 0.267 1.00 0.00 H new ATOM 398 N ALA A 31 -1.440 -15.956 -1.684 1.00 0.00 N ATOM 399 CA ALA A 31 -1.607 -16.623 -2.966 1.00 0.00 C ATOM 400 C ALA A 31 -0.810 -17.926 -2.997 1.00 0.00 C ATOM 401 O ALA A 31 -1.360 -18.976 -3.321 1.00 0.00 O ATOM 402 CB ALA A 31 -1.160 -15.693 -4.095 1.00 0.00 C ATOM 0 H ALA A 31 -1.031 -15.025 -1.755 1.00 0.00 H new ATOM 0 HA ALA A 31 -2.661 -16.865 -3.105 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -1.287 -16.197 -5.053 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -1.764 -14.786 -4.079 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -0.110 -15.433 -3.958 1.00 0.00 H new ATOM 408 N ALA A 32 0.483 -17.860 -2.675 1.00 0.00 N ATOM 409 CA ALA A 32 1.369 -19.003 -2.687 1.00 0.00 C ATOM 410 C ALA A 32 0.868 -20.091 -1.735 1.00 0.00 C ATOM 411 O ALA A 32 0.809 -21.258 -2.120 1.00 0.00 O ATOM 412 CB ALA A 32 2.791 -18.546 -2.350 1.00 0.00 C ATOM 0 H ALA A 32 0.942 -16.993 -2.396 1.00 0.00 H new ATOM 0 HA ALA A 32 1.382 -19.445 -3.683 1.00 0.00 H new ATOM 0 HB1 ALA A 32 3.461 -19.406 -2.358 1.00 0.00 H new ATOM 0 HB2 ALA A 32 3.125 -17.819 -3.090 1.00 0.00 H new ATOM 0 HB3 ALA A 32 2.801 -18.088 -1.361 1.00 0.00 H new ATOM 418 N GLU A 33 0.476 -19.703 -0.525 1.00 0.00 N ATOM 419 CA GLU A 33 -0.114 -20.525 0.515 1.00 0.00 C ATOM 420 C GLU A 33 -1.376 -21.214 -0.006 1.00 0.00 C ATOM 421 O GLU A 33 -1.503 -22.436 0.092 1.00 0.00 O ATOM 422 CB GLU A 33 -0.440 -19.594 1.693 1.00 0.00 C ATOM 423 CG GLU A 33 0.797 -19.139 2.471 1.00 0.00 C ATOM 424 CD GLU A 33 1.273 -20.212 3.436 1.00 0.00 C ATOM 425 OE1 GLU A 33 0.805 -20.205 4.593 1.00 0.00 O ATOM 426 OE2 GLU A 33 2.156 -21.027 3.078 1.00 0.00 O ATOM 0 H GLU A 33 0.572 -18.732 -0.228 1.00 0.00 H new ATOM 0 HA GLU A 33 0.572 -21.310 0.831 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -0.967 -18.717 1.318 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -1.120 -20.107 2.374 1.00 0.00 H new ATOM 0 HG2 GLU A 33 1.598 -18.895 1.773 1.00 0.00 H new ATOM 0 HG3 GLU A 33 0.566 -18.228 3.023 1.00 0.00 H new ATOM 433 N ALA A 34 -2.297 -20.447 -0.597 1.00 0.00 N ATOM 434 CA ALA A 34 -3.544 -20.960 -1.139 1.00 0.00 C ATOM 435 C ALA A 34 -3.299 -21.936 -2.292 1.00 0.00 C ATOM 436 O ALA A 34 -4.122 -22.833 -2.489 1.00 0.00 O ATOM 437 CB ALA A 34 -4.439 -19.801 -1.591 1.00 0.00 C ATOM 0 H ALA A 34 -2.189 -19.439 -0.710 1.00 0.00 H new ATOM 0 HA ALA A 34 -4.052 -21.512 -0.348 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -5.371 -20.197 -1.995 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -4.658 -19.157 -0.739 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -3.926 -19.224 -2.360 1.00 0.00 H new ATOM 443 N VAL A 35 -2.228 -21.774 -3.071 1.00 0.00 N ATOM 444 CA VAL A 35 -1.849 -22.724 -4.113 1.00 0.00 C ATOM 445 C VAL A 35 -1.274 -23.987 -3.468 1.00 0.00 C ATOM 446 O VAL A 35 -1.691 -25.087 -3.826 1.00 0.00 O ATOM 447 CB VAL A 35 -0.891 -22.055 -5.125 1.00 0.00 C ATOM 448 CG1 VAL A 35 -0.272 -23.047 -6.122 1.00 0.00 C ATOM 449 CG2 VAL A 35 -1.653 -21.006 -5.946 1.00 0.00 C ATOM 0 H VAL A 35 -1.598 -20.976 -2.995 1.00 0.00 H new ATOM 0 HA VAL A 35 -2.725 -23.031 -4.685 1.00 0.00 H new ATOM 0 HB VAL A 35 -0.091 -21.612 -4.532 1.00 0.00 H new ATOM 0 HG11 VAL A 35 0.390 -22.513 -6.804 1.00 0.00 H new ATOM 0 HG12 VAL A 35 0.298 -23.801 -5.579 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -1.064 -23.532 -6.692 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -0.974 -20.537 -6.658 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -2.468 -21.488 -6.486 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -2.059 -20.246 -5.278 1.00 0.00 H new ATOM 459 N ALA A 36 -0.336 -23.833 -2.530 1.00 0.00 N ATOM 460 CA ALA A 36 0.373 -24.925 -1.876 1.00 0.00 C ATOM 461 C ALA A 36 -0.607 -25.815 -1.112 1.00 0.00 C ATOM 462 O ALA A 36 -0.758 -26.993 -1.426 1.00 0.00 O ATOM 463 CB ALA A 36 1.462 -24.359 -0.953 1.00 0.00 C ATOM 0 H ALA A 36 -0.043 -22.914 -2.198 1.00 0.00 H new ATOM 0 HA ALA A 36 0.857 -25.545 -2.630 1.00 0.00 H new ATOM 0 HB1 ALA A 36 1.989 -25.180 -0.466 1.00 0.00 H new ATOM 0 HB2 ALA A 36 2.168 -23.772 -1.541 1.00 0.00 H new ATOM 0 HB3 ALA A 36 1.003 -23.723 -0.196 1.00 0.00 H new ATOM 469 N ARG A 37 -1.276 -25.257 -0.099 1.00 0.00 N ATOM 470 CA ARG A 37 -2.320 -25.925 0.667 1.00 0.00 C ATOM 471 C ARG A 37 -3.357 -24.877 1.057 1.00 0.00 C ATOM 472 O ARG A 37 -3.377 -24.401 2.196 1.00 0.00 O ATOM 473 CB ARG A 37 -1.741 -26.659 1.893 1.00 0.00 C ATOM 474 CG ARG A 37 -0.894 -27.890 1.534 1.00 0.00 C ATOM 475 CD ARG A 37 -0.624 -28.779 2.754 1.00 0.00 C ATOM 476 NE ARG A 37 0.238 -28.115 3.746 1.00 0.00 N ATOM 477 CZ ARG A 37 -0.038 -27.836 5.024 1.00 0.00 C ATOM 478 NH1 ARG A 37 -1.234 -28.064 5.550 1.00 0.00 N ATOM 479 NH2 ARG A 37 0.900 -27.317 5.800 1.00 0.00 N ATOM 0 H ARG A 37 -1.098 -24.303 0.215 1.00 0.00 H new ATOM 0 HA ARG A 37 -2.795 -26.697 0.062 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -1.129 -25.963 2.466 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -2.561 -26.970 2.540 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -1.407 -28.472 0.768 1.00 0.00 H new ATOM 0 HG3 ARG A 37 0.054 -27.565 1.106 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -1.571 -29.049 3.221 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -0.153 -29.706 2.429 1.00 0.00 H new ATOM 0 HE ARG A 37 1.161 -27.833 3.417 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -1.976 -28.464 4.976 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -1.412 -27.840 6.529 1.00 0.00 H new ATOM 0 HH21 ARG A 37 1.829 -27.131 5.422 1.00 0.00 H new ATOM 0 HH22 ARG A 37 0.694 -27.103 6.776 1.00 0.00 H new HETATM 493 N NH2 A 38 -4.216 -24.498 0.121 1.00 0.00 N TER 496 NH2 A 38