USER MOD reduce.3.24.130724 H: found=0, std=0, add=238, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 237 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 1 ALA N :NH3+ 178:sc= 0.61 (180deg=0.606) USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=-0.029) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ -117:sc= 1.21 (180deg=-0.236) USER MOD Single : A 31 HIS : no HD1:sc= -1.13 K(o=-1.1,f=-4.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 16.023 14.010 24.447 1.00 0.00 N ATOM 2 CA ALA A 1 15.348 15.154 23.805 1.00 0.00 C ATOM 3 C ALA A 1 15.265 14.940 22.285 1.00 0.00 C ATOM 4 O ALA A 1 15.573 13.848 21.800 1.00 0.00 O ATOM 5 CB ALA A 1 16.093 16.439 24.193 1.00 0.00 C ATOM 0 H1 ALA A 1 16.103 14.183 25.469 1.00 0.00 H new ATOM 0 H2 ALA A 1 15.470 13.145 24.284 1.00 0.00 H new ATOM 0 H3 ALA A 1 16.973 13.895 24.040 1.00 0.00 H new ATOM 0 HA ALA A 1 14.319 15.244 24.153 1.00 0.00 H new ATOM 0 HB1 ALA A 1 15.607 17.296 23.727 1.00 0.00 H new ATOM 0 HB2 ALA A 1 16.075 16.557 25.276 1.00 0.00 H new ATOM 0 HB3 ALA A 1 17.126 16.378 23.852 1.00 0.00 H new ATOM 13 N PHE A 2 14.821 15.937 21.507 1.00 0.00 N ATOM 14 CA PHE A 2 14.736 15.848 20.041 1.00 0.00 C ATOM 15 C PHE A 2 16.134 15.897 19.386 1.00 0.00 C ATOM 16 O PHE A 2 16.662 16.955 19.025 1.00 0.00 O ATOM 17 CB PHE A 2 13.796 16.941 19.505 1.00 0.00 C ATOM 18 CG PHE A 2 12.359 16.936 20.025 1.00 0.00 C ATOM 19 CD1 PHE A 2 11.662 15.730 20.250 1.00 0.00 C ATOM 20 CD2 PHE A 2 11.693 18.158 20.244 1.00 0.00 C ATOM 21 CE1 PHE A 2 10.330 15.747 20.700 1.00 0.00 C ATOM 22 CE2 PHE A 2 10.361 18.180 20.695 1.00 0.00 C ATOM 23 CZ PHE A 2 9.681 16.973 20.928 1.00 0.00 C ATOM 0 H PHE A 2 14.509 16.834 21.879 1.00 0.00 H new ATOM 0 HA PHE A 2 14.312 14.881 19.771 1.00 0.00 H new ATOM 0 HB2 PHE A 2 14.237 17.911 19.737 1.00 0.00 H new ATOM 0 HB3 PHE A 2 13.764 16.857 18.419 1.00 0.00 H new ATOM 0 HD1 PHE A 2 12.156 14.786 20.075 1.00 0.00 H new ATOM 0 HD2 PHE A 2 12.211 19.088 20.064 1.00 0.00 H new ATOM 0 HE1 PHE A 2 9.806 14.818 20.870 1.00 0.00 H new ATOM 0 HE2 PHE A 2 9.862 19.123 20.862 1.00 0.00 H new ATOM 0 HZ PHE A 2 8.661 16.987 21.282 1.00 0.00 H new ATOM 33 N CYS A 3 16.745 14.723 19.238 1.00 0.00 N ATOM 34 CA CYS A 3 17.986 14.466 18.503 1.00 0.00 C ATOM 35 C CYS A 3 17.736 14.331 16.979 1.00 0.00 C ATOM 36 O CYS A 3 18.082 13.318 16.366 1.00 0.00 O ATOM 37 CB CYS A 3 18.627 13.225 19.144 1.00 0.00 C ATOM 38 SG CYS A 3 20.260 12.671 18.571 1.00 0.00 S ATOM 0 H CYS A 3 16.365 13.872 19.653 1.00 0.00 H new ATOM 0 HA CYS A 3 18.677 15.306 18.578 1.00 0.00 H new ATOM 0 HB2 CYS A 3 18.702 13.411 20.215 1.00 0.00 H new ATOM 0 HB3 CYS A 3 17.934 12.394 19.013 1.00 0.00 H new ATOM 43 N ASN A 4 17.097 15.329 16.353 1.00 0.00 N ATOM 44 CA ASN A 4 17.000 15.406 14.894 1.00 0.00 C ATOM 45 C ASN A 4 18.358 15.794 14.285 1.00 0.00 C ATOM 46 O ASN A 4 19.227 16.325 14.975 1.00 0.00 O ATOM 47 CB ASN A 4 15.892 16.400 14.489 1.00 0.00 C ATOM 48 CG ASN A 4 14.505 15.806 14.623 1.00 0.00 C ATOM 49 OD1 ASN A 4 13.801 16.004 15.600 1.00 0.00 O ATOM 50 ND2 ASN A 4 14.071 15.054 13.641 1.00 0.00 N ATOM 0 H ASN A 4 16.638 16.098 16.841 1.00 0.00 H new ATOM 0 HA ASN A 4 16.732 14.425 14.501 1.00 0.00 H new ATOM 0 HB2 ASN A 4 15.964 17.292 15.111 1.00 0.00 H new ATOM 0 HB3 ASN A 4 16.051 16.716 13.458 1.00 0.00 H new ATOM 0 HD21 ASN A 4 13.143 14.633 13.693 1.00 0.00 H new ATOM 0 HD22 ASN A 4 14.661 14.890 12.825 1.00 0.00 H new ATOM 57 N LEU A 5 18.514 15.579 12.976 1.00 0.00 N ATOM 58 CA LEU A 5 19.692 15.984 12.210 1.00 0.00 C ATOM 59 C LEU A 5 19.247 16.649 10.905 1.00 0.00 C ATOM 60 O LEU A 5 19.268 17.877 10.808 1.00 0.00 O ATOM 61 CB LEU A 5 20.640 14.772 12.048 1.00 0.00 C ATOM 62 CG LEU A 5 22.088 15.067 11.613 1.00 0.00 C ATOM 63 CD1 LEU A 5 22.209 15.774 10.264 1.00 0.00 C ATOM 64 CD2 LEU A 5 22.825 15.884 12.667 1.00 0.00 C ATOM 0 H LEU A 5 17.809 15.108 12.409 1.00 0.00 H new ATOM 0 HA LEU A 5 20.276 16.740 12.734 1.00 0.00 H new ATOM 0 HB2 LEU A 5 20.674 14.240 12.999 1.00 0.00 H new ATOM 0 HB3 LEU A 5 20.199 14.093 11.318 1.00 0.00 H new ATOM 0 HG LEU A 5 22.547 14.085 11.502 1.00 0.00 H new ATOM 0 HD11 LEU A 5 23.261 15.943 10.035 1.00 0.00 H new ATOM 0 HD12 LEU A 5 21.764 15.153 9.487 1.00 0.00 H new ATOM 0 HD13 LEU A 5 21.689 16.731 10.307 1.00 0.00 H new ATOM 0 HD21 LEU A 5 23.844 16.076 12.331 1.00 0.00 H new ATOM 0 HD22 LEU A 5 22.308 16.832 12.820 1.00 0.00 H new ATOM 0 HD23 LEU A 5 22.850 15.329 13.605 1.00 0.00 H new ATOM 76 N ARG A 6 18.713 15.867 9.958 1.00 0.00 N ATOM 77 CA ARG A 6 18.245 16.338 8.643 1.00 0.00 C ATOM 78 C ARG A 6 17.212 17.469 8.746 1.00 0.00 C ATOM 79 O ARG A 6 17.273 18.415 7.963 1.00 0.00 O ATOM 80 CB ARG A 6 17.677 15.136 7.867 1.00 0.00 C ATOM 81 CG ARG A 6 17.613 15.417 6.358 1.00 0.00 C ATOM 82 CD ARG A 6 16.714 14.427 5.607 1.00 0.00 C ATOM 83 NE ARG A 6 15.302 14.620 5.973 1.00 0.00 N ATOM 84 CZ ARG A 6 14.501 15.595 5.590 1.00 0.00 C ATOM 85 NH1 ARG A 6 14.828 16.528 4.743 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 13.319 15.666 6.104 1.00 0.00 N ATOM 0 H ARG A 6 18.590 14.863 10.086 1.00 0.00 H new ATOM 0 HA ARG A 6 19.094 16.765 8.109 1.00 0.00 H new ATOM 0 HB2 ARG A 6 18.298 14.259 8.048 1.00 0.00 H new ATOM 0 HB3 ARG A 6 16.679 14.902 8.237 1.00 0.00 H new ATOM 0 HG2 ARG A 6 17.244 16.430 6.197 1.00 0.00 H new ATOM 0 HG3 ARG A 6 18.620 15.374 5.942 1.00 0.00 H new ATOM 0 HD2 ARG A 6 16.837 14.561 4.532 1.00 0.00 H new ATOM 0 HD3 ARG A 6 17.018 13.406 5.838 1.00 0.00 H new ATOM 0 HE ARG A 6 14.896 13.920 6.594 1.00 0.00 H new ATOM 0 HH11 ARG A 6 15.760 16.536 4.328 1.00 0.00 H new ATOM 0 HH12 ARG A 6 14.153 17.251 4.495 1.00 0.00 H new ATOM 0 HH21 ARG A 6 13.020 14.976 6.793 1.00 0.00 H new ATOM 0 HH22 ARG A 6 12.684 16.412 5.821 1.00 0.00 H new ATOM 100 N ARG A 7 16.302 17.394 9.729 1.00 0.00 N ATOM 101 CA ARG A 7 15.296 18.429 10.040 1.00 0.00 C ATOM 102 C ARG A 7 15.802 19.517 10.990 1.00 0.00 C ATOM 103 O ARG A 7 15.398 20.675 10.864 1.00 0.00 O ATOM 104 CB ARG A 7 14.042 17.769 10.624 1.00 0.00 C ATOM 105 CG ARG A 7 13.353 16.841 9.607 1.00 0.00 C ATOM 106 CD ARG A 7 12.029 16.301 10.152 1.00 0.00 C ATOM 107 NE ARG A 7 11.083 17.398 10.388 1.00 0.00 N ATOM 108 CZ ARG A 7 9.854 17.325 10.844 1.00 0.00 C ATOM 109 NH1 ARG A 7 9.244 16.206 11.094 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 9.201 18.420 11.076 1.00 0.00 N ATOM 0 H ARG A 7 16.241 16.588 10.351 1.00 0.00 H new ATOM 0 HA ARG A 7 15.066 18.929 9.099 1.00 0.00 H new ATOM 0 HB2 ARG A 7 14.313 17.197 11.511 1.00 0.00 H new ATOM 0 HB3 ARG A 7 13.342 18.540 10.944 1.00 0.00 H new ATOM 0 HG2 ARG A 7 13.172 17.385 8.680 1.00 0.00 H new ATOM 0 HG3 ARG A 7 14.015 16.009 9.364 1.00 0.00 H new ATOM 0 HD2 ARG A 7 11.601 15.590 9.445 1.00 0.00 H new ATOM 0 HD3 ARG A 7 12.206 15.759 11.081 1.00 0.00 H new ATOM 0 HE ARG A 7 11.423 18.335 10.170 1.00 0.00 H new ATOM 0 HH11 ARG A 7 9.722 15.319 10.937 1.00 0.00 H new ATOM 0 HH12 ARG A 7 8.287 16.215 11.448 1.00 0.00 H new ATOM 0 HH21 ARG A 7 9.643 19.323 10.904 1.00 0.00 H new ATOM 0 HH22 ARG A 7 8.245 18.379 11.430 1.00 0.00 H new ATOM 124 N CYS A 8 16.733 19.175 11.884 1.00 0.00 N ATOM 125 CA CYS A 8 17.360 20.145 12.789 1.00 0.00 C ATOM 126 C CYS A 8 18.149 21.216 12.008 1.00 0.00 C ATOM 127 O CYS A 8 18.072 22.405 12.325 1.00 0.00 O ATOM 128 CB CYS A 8 18.244 19.398 13.797 1.00 0.00 C ATOM 129 SG CYS A 8 19.155 20.494 14.908 1.00 0.00 S ATOM 0 H CYS A 8 17.074 18.221 12.002 1.00 0.00 H new ATOM 0 HA CYS A 8 16.584 20.678 13.337 1.00 0.00 H new ATOM 0 HB2 CYS A 8 17.620 18.730 14.390 1.00 0.00 H new ATOM 0 HB3 CYS A 8 18.953 18.774 13.254 1.00 0.00 H new ATOM 134 N GLU A 9 18.815 20.828 10.911 1.00 0.00 N ATOM 135 CA GLU A 9 19.448 21.752 9.957 1.00 0.00 C ATOM 136 C GLU A 9 18.505 22.854 9.443 1.00 0.00 C ATOM 137 O GLU A 9 18.962 23.969 9.191 1.00 0.00 O ATOM 138 CB GLU A 9 19.966 20.969 8.741 1.00 0.00 C ATOM 139 CG GLU A 9 21.197 20.099 9.032 1.00 0.00 C ATOM 140 CD GLU A 9 21.557 19.171 7.858 1.00 0.00 C ATOM 141 OE1 GLU A 9 20.925 19.254 6.779 1.00 0.00 O ATOM 142 OE2 GLU A 9 22.519 18.380 7.998 1.00 0.00 O1- ATOM 0 H GLU A 9 18.931 19.847 10.657 1.00 0.00 H new ATOM 0 HA GLU A 9 20.257 22.235 10.504 1.00 0.00 H new ATOM 0 HB2 GLU A 9 19.165 20.332 8.365 1.00 0.00 H new ATOM 0 HB3 GLU A 9 20.212 21.674 7.947 1.00 0.00 H new ATOM 0 HG2 GLU A 9 22.048 20.743 9.255 1.00 0.00 H new ATOM 0 HG3 GLU A 9 21.010 19.498 9.922 1.00 0.00 H new ATOM 149 N LEU A 10 17.203 22.570 9.316 1.00 0.00 N ATOM 150 CA LEU A 10 16.189 23.503 8.806 1.00 0.00 C ATOM 151 C LEU A 10 15.762 24.540 9.864 1.00 0.00 C ATOM 152 O LEU A 10 15.395 25.660 9.509 1.00 0.00 O ATOM 153 CB LEU A 10 14.980 22.715 8.257 1.00 0.00 C ATOM 154 CG LEU A 10 15.326 21.515 7.347 1.00 0.00 C ATOM 155 CD1 LEU A 10 14.048 20.846 6.847 1.00 0.00 C ATOM 156 CD2 LEU A 10 16.157 21.911 6.129 1.00 0.00 C ATOM 0 H LEU A 10 16.815 21.662 9.571 1.00 0.00 H new ATOM 0 HA LEU A 10 16.634 24.072 7.990 1.00 0.00 H new ATOM 0 HB2 LEU A 10 14.392 22.352 9.100 1.00 0.00 H new ATOM 0 HB3 LEU A 10 14.345 23.402 7.698 1.00 0.00 H new ATOM 0 HG LEU A 10 15.916 20.833 7.959 1.00 0.00 H new ATOM 0 HD11 LEU A 10 14.306 20.002 6.207 1.00 0.00 H new ATOM 0 HD12 LEU A 10 13.466 20.492 7.698 1.00 0.00 H new ATOM 0 HD13 LEU A 10 13.459 21.566 6.279 1.00 0.00 H new ATOM 0 HD21 LEU A 10 16.368 21.026 5.529 1.00 0.00 H new ATOM 0 HD22 LEU A 10 15.602 22.632 5.529 1.00 0.00 H new ATOM 0 HD23 LEU A 10 17.095 22.358 6.458 1.00 0.00 H new ATOM 168 N SER A 11 15.862 24.210 11.156 1.00 0.00 N ATOM 169 CA SER A 11 15.723 25.181 12.259 1.00 0.00 C ATOM 170 C SER A 11 16.981 26.056 12.370 1.00 0.00 C ATOM 171 O SER A 11 16.899 27.278 12.512 1.00 0.00 O ATOM 172 CB SER A 11 15.486 24.452 13.588 1.00 0.00 C ATOM 173 OG SER A 11 14.209 23.830 13.617 1.00 0.00 O ATOM 0 H SER A 11 16.043 23.258 11.473 1.00 0.00 H new ATOM 0 HA SER A 11 14.865 25.818 12.043 1.00 0.00 H new ATOM 0 HB2 SER A 11 16.262 23.701 13.736 1.00 0.00 H new ATOM 0 HB3 SER A 11 15.566 25.160 14.413 1.00 0.00 H new ATOM 0 HG SER A 11 14.087 23.372 14.475 1.00 0.00 H new ATOM 179 N CYS A 12 18.162 25.447 12.235 1.00 0.00 N ATOM 180 CA CYS A 12 19.458 26.135 12.266 1.00 0.00 C ATOM 181 C CYS A 12 19.692 27.048 11.041 1.00 0.00 C ATOM 182 O CYS A 12 20.420 28.042 11.131 1.00 0.00 O ATOM 183 CB CYS A 12 20.545 25.063 12.401 1.00 0.00 C ATOM 184 SG CYS A 12 20.482 24.099 13.936 1.00 0.00 S ATOM 0 H CYS A 12 18.247 24.440 12.098 1.00 0.00 H new ATOM 0 HA CYS A 12 19.484 26.814 13.119 1.00 0.00 H new ATOM 0 HB2 CYS A 12 20.467 24.379 11.556 1.00 0.00 H new ATOM 0 HB3 CYS A 12 21.520 25.545 12.332 1.00 0.00 H new ATOM 189 N ARG A 13 19.007 26.774 9.919 1.00 0.00 N ATOM 190 CA ARG A 13 18.991 27.583 8.686 1.00 0.00 C ATOM 191 C ARG A 13 18.649 29.058 8.926 1.00 0.00 C ATOM 192 O ARG A 13 19.128 29.909 8.178 1.00 0.00 O ATOM 193 CB ARG A 13 18.007 26.931 7.693 1.00 0.00 C ATOM 194 CG ARG A 13 18.089 27.494 6.265 1.00 0.00 C ATOM 195 CD ARG A 13 17.378 26.588 5.248 1.00 0.00 C ATOM 196 NE ARG A 13 15.912 26.510 5.436 1.00 0.00 N ATOM 197 CZ ARG A 13 15.102 25.706 4.761 1.00 0.00 C ATOM 198 NH1 ARG A 13 15.548 24.828 3.915 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 13.813 25.746 4.922 1.00 0.00 N ATOM 0 H ARG A 13 18.421 25.943 9.842 1.00 0.00 H new ATOM 0 HA ARG A 13 19.999 27.594 8.272 1.00 0.00 H new ATOM 0 HB2 ARG A 13 18.198 25.858 7.660 1.00 0.00 H new ATOM 0 HB3 ARG A 13 16.991 27.062 8.066 1.00 0.00 H new ATOM 0 HG2 ARG A 13 17.641 28.488 6.241 1.00 0.00 H new ATOM 0 HG3 ARG A 13 19.135 27.608 5.980 1.00 0.00 H new ATOM 0 HD2 ARG A 13 17.586 26.954 4.243 1.00 0.00 H new ATOM 0 HD3 ARG A 13 17.797 25.584 5.315 1.00 0.00 H new ATOM 0 HE ARG A 13 15.493 27.121 6.138 1.00 0.00 H new ATOM 0 HH11 ARG A 13 16.551 24.740 3.752 1.00 0.00 H new ATOM 0 HH12 ARG A 13 14.895 24.226 3.413 1.00 0.00 H new ATOM 0 HH21 ARG A 13 13.402 26.407 5.581 1.00 0.00 H new ATOM 0 HH22 ARG A 13 13.213 25.116 4.390 1.00 0.00 H new ATOM 213 N SER A 14 17.913 29.377 9.999 1.00 0.00 N ATOM 214 CA SER A 14 17.529 30.755 10.359 1.00 0.00 C ATOM 215 C SER A 14 18.721 31.724 10.464 1.00 0.00 C ATOM 216 O SER A 14 18.599 32.891 10.084 1.00 0.00 O ATOM 217 CB SER A 14 16.768 30.755 11.689 1.00 0.00 C ATOM 218 OG SER A 14 16.268 32.048 11.964 1.00 0.00 O ATOM 0 H SER A 14 17.561 28.678 10.653 1.00 0.00 H new ATOM 0 HA SER A 14 16.897 31.113 9.546 1.00 0.00 H new ATOM 0 HB2 SER A 14 15.946 30.041 11.646 1.00 0.00 H new ATOM 0 HB3 SER A 14 17.428 30.433 12.494 1.00 0.00 H new ATOM 0 HG SER A 14 15.782 32.037 12.815 1.00 0.00 H new ATOM 224 N LEU A 15 19.883 31.234 10.924 1.00 0.00 N ATOM 225 CA LEU A 15 21.124 32.004 11.120 1.00 0.00 C ATOM 226 C LEU A 15 22.288 31.456 10.272 1.00 0.00 C ATOM 227 O LEU A 15 23.459 31.630 10.611 1.00 0.00 O ATOM 228 CB LEU A 15 21.454 32.058 12.628 1.00 0.00 C ATOM 229 CG LEU A 15 20.354 32.678 13.508 1.00 0.00 C ATOM 230 CD1 LEU A 15 20.708 32.502 14.986 1.00 0.00 C ATOM 231 CD2 LEU A 15 20.169 34.172 13.239 1.00 0.00 C ATOM 0 H LEU A 15 19.989 30.252 11.180 1.00 0.00 H new ATOM 0 HA LEU A 15 20.971 33.023 10.766 1.00 0.00 H new ATOM 0 HB2 LEU A 15 21.652 31.045 12.979 1.00 0.00 H new ATOM 0 HB3 LEU A 15 22.373 32.628 12.764 1.00 0.00 H new ATOM 0 HG LEU A 15 19.426 32.162 13.262 1.00 0.00 H new ATOM 0 HD11 LEU A 15 19.925 32.943 15.603 1.00 0.00 H new ATOM 0 HD12 LEU A 15 20.795 31.440 15.215 1.00 0.00 H new ATOM 0 HD13 LEU A 15 21.656 32.997 15.194 1.00 0.00 H new ATOM 0 HD21 LEU A 15 19.382 34.563 13.884 1.00 0.00 H new ATOM 0 HD22 LEU A 15 21.102 34.697 13.445 1.00 0.00 H new ATOM 0 HD23 LEU A 15 19.891 34.322 12.196 1.00 0.00 H new ATOM 243 N GLY A 16 21.968 30.728 9.197 1.00 0.00 N ATOM 244 CA GLY A 16 22.955 30.104 8.304 1.00 0.00 C ATOM 245 C GLY A 16 23.786 28.989 8.952 1.00 0.00 C ATOM 246 O GLY A 16 24.917 28.732 8.532 1.00 0.00 O ATOM 0 H GLY A 16 21.003 30.552 8.917 1.00 0.00 H new ATOM 0 HA2 GLY A 16 22.435 29.695 7.438 1.00 0.00 H new ATOM 0 HA3 GLY A 16 23.631 30.875 7.935 1.00 0.00 H new ATOM 250 N LEU A 17 23.260 28.363 10.008 1.00 0.00 N ATOM 251 CA LEU A 17 23.903 27.277 10.750 1.00 0.00 C ATOM 252 C LEU A 17 23.450 25.909 10.213 1.00 0.00 C ATOM 253 O LEU A 17 22.423 25.777 9.541 1.00 0.00 O ATOM 254 CB LEU A 17 23.576 27.384 12.260 1.00 0.00 C ATOM 255 CG LEU A 17 23.759 28.752 12.922 1.00 0.00 C ATOM 256 CD1 LEU A 17 23.132 28.839 14.314 1.00 0.00 C ATOM 257 CD2 LEU A 17 25.226 29.119 13.061 1.00 0.00 C ATOM 0 H LEU A 17 22.343 28.607 10.382 1.00 0.00 H new ATOM 0 HA LEU A 17 24.981 27.367 10.614 1.00 0.00 H new ATOM 0 HB2 LEU A 17 22.541 27.075 12.404 1.00 0.00 H new ATOM 0 HB3 LEU A 17 24.200 26.666 12.792 1.00 0.00 H new ATOM 0 HG LEU A 17 23.249 29.448 12.256 1.00 0.00 H new ATOM 0 HD11 LEU A 17 23.298 29.834 14.726 1.00 0.00 H new ATOM 0 HD12 LEU A 17 22.061 28.650 14.243 1.00 0.00 H new ATOM 0 HD13 LEU A 17 23.590 28.095 14.966 1.00 0.00 H new ATOM 0 HD21 LEU A 17 25.313 30.097 13.535 1.00 0.00 H new ATOM 0 HD22 LEU A 17 25.731 28.372 13.673 1.00 0.00 H new ATOM 0 HD23 LEU A 17 25.688 29.152 12.074 1.00 0.00 H new ATOM 269 N LEU A 18 24.201 24.874 10.572 1.00 0.00 N ATOM 270 CA LEU A 18 23.808 23.468 10.410 1.00 0.00 C ATOM 271 C LEU A 18 23.436 22.909 11.785 1.00 0.00 C ATOM 272 O LEU A 18 23.812 23.484 12.805 1.00 0.00 O ATOM 273 CB LEU A 18 24.918 22.643 9.726 1.00 0.00 C ATOM 274 CG LEU A 18 25.086 22.927 8.221 1.00 0.00 C ATOM 275 CD1 LEU A 18 26.289 22.151 7.688 1.00 0.00 C ATOM 276 CD2 LEU A 18 23.866 22.518 7.392 1.00 0.00 C ATOM 0 H LEU A 18 25.123 24.986 10.994 1.00 0.00 H new ATOM 0 HA LEU A 18 22.942 23.401 9.752 1.00 0.00 H new ATOM 0 HB2 LEU A 18 25.864 22.842 10.229 1.00 0.00 H new ATOM 0 HB3 LEU A 18 24.702 21.583 9.862 1.00 0.00 H new ATOM 0 HG LEU A 18 25.219 24.004 8.124 1.00 0.00 H new ATOM 0 HD11 LEU A 18 26.409 22.351 6.623 1.00 0.00 H new ATOM 0 HD12 LEU A 18 27.188 22.464 8.219 1.00 0.00 H new ATOM 0 HD13 LEU A 18 26.130 21.084 7.841 1.00 0.00 H new ATOM 0 HD21 LEU A 18 24.048 22.744 6.341 1.00 0.00 H new ATOM 0 HD22 LEU A 18 23.689 21.449 7.508 1.00 0.00 H new ATOM 0 HD23 LEU A 18 22.991 23.070 7.736 1.00 0.00 H new ATOM 288 N GLY A 19 22.679 21.813 11.809 1.00 0.00 N ATOM 289 CA GLY A 19 22.280 21.117 13.035 1.00 0.00 C ATOM 290 C GLY A 19 23.109 19.854 13.262 1.00 0.00 C ATOM 291 O GLY A 19 23.348 19.125 12.300 1.00 0.00 O ATOM 0 H GLY A 19 22.318 21.374 10.962 1.00 0.00 H new ATOM 0 HA2 GLY A 19 22.395 21.786 13.888 1.00 0.00 H new ATOM 0 HA3 GLY A 19 21.224 20.854 12.977 1.00 0.00 H new ATOM 295 N LYS A 20 23.522 19.593 14.508 1.00 0.00 N ATOM 296 CA LYS A 20 24.255 18.395 14.965 1.00 0.00 C ATOM 297 C LYS A 20 23.669 17.921 16.301 1.00 0.00 C ATOM 298 O LYS A 20 23.426 18.742 17.185 1.00 0.00 O ATOM 299 CB LYS A 20 25.761 18.697 15.137 1.00 0.00 C ATOM 300 CG LYS A 20 26.486 19.320 13.932 1.00 0.00 C ATOM 301 CD LYS A 20 26.602 18.394 12.714 1.00 0.00 C ATOM 302 CE LYS A 20 27.316 19.151 11.589 1.00 0.00 C ATOM 303 NZ LYS A 20 27.205 18.456 10.288 1.00 0.00 N1+ ATOM 0 H LYS A 20 23.346 20.246 15.271 1.00 0.00 H new ATOM 0 HA LYS A 20 24.147 17.614 14.212 1.00 0.00 H new ATOM 0 HB2 LYS A 20 25.878 19.368 15.988 1.00 0.00 H new ATOM 0 HB3 LYS A 20 26.267 17.766 15.394 1.00 0.00 H new ATOM 0 HG2 LYS A 20 25.959 20.226 13.635 1.00 0.00 H new ATOM 0 HG3 LYS A 20 27.487 19.621 14.241 1.00 0.00 H new ATOM 0 HD2 LYS A 20 27.157 17.493 12.975 1.00 0.00 H new ATOM 0 HD3 LYS A 20 25.613 18.075 12.386 1.00 0.00 H new ATOM 0 HE2 LYS A 20 26.893 20.152 11.501 1.00 0.00 H new ATOM 0 HE3 LYS A 20 28.368 19.271 11.846 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 27.703 19.005 9.558 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 27.632 17.511 10.362 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 26.202 18.364 10.028 1.00 0.00 H new ATOM 317 N CYS A 21 23.442 16.622 16.486 1.00 0.00 N ATOM 318 CA CYS A 21 23.023 16.084 17.781 1.00 0.00 C ATOM 319 C CYS A 21 24.227 15.863 18.709 1.00 0.00 C ATOM 320 O CYS A 21 25.259 15.328 18.291 1.00 0.00 O ATOM 321 CB CYS A 21 22.160 14.831 17.599 1.00 0.00 C ATOM 322 SG CYS A 21 21.557 14.120 19.157 1.00 0.00 S ATOM 0 H CYS A 21 23.541 15.919 15.753 1.00 0.00 H new ATOM 0 HA CYS A 21 22.393 16.822 18.277 1.00 0.00 H new ATOM 0 HB2 CYS A 21 21.305 15.079 16.969 1.00 0.00 H new ATOM 0 HB3 CYS A 21 22.740 14.077 17.067 1.00 0.00 H new ATOM 327 N ILE A 22 24.072 16.262 19.976 1.00 0.00 N ATOM 328 CA ILE A 22 25.057 16.064 21.044 1.00 0.00 C ATOM 329 C ILE A 22 24.406 15.239 22.163 1.00 0.00 C ATOM 330 O ILE A 22 23.601 15.728 22.963 1.00 0.00 O ATOM 331 CB ILE A 22 25.655 17.401 21.539 1.00 0.00 C ATOM 332 CG1 ILE A 22 26.168 18.281 20.371 1.00 0.00 C ATOM 333 CG2 ILE A 22 26.789 17.080 22.528 1.00 0.00 C ATOM 334 CD1 ILE A 22 26.761 19.631 20.800 1.00 0.00 C ATOM 0 H ILE A 22 23.233 16.746 20.296 1.00 0.00 H new ATOM 0 HA ILE A 22 25.911 15.507 20.658 1.00 0.00 H new ATOM 0 HB ILE A 22 24.875 17.980 22.033 1.00 0.00 H new ATOM 0 HG12 ILE A 22 26.926 17.725 19.820 1.00 0.00 H new ATOM 0 HG13 ILE A 22 25.343 18.464 19.682 1.00 0.00 H new ATOM 0 HG21 ILE A 22 27.228 18.009 22.892 1.00 0.00 H new ATOM 0 HG22 ILE A 22 26.389 16.514 23.369 1.00 0.00 H new ATOM 0 HG23 ILE A 22 27.555 16.490 22.024 1.00 0.00 H new ATOM 0 HD11 ILE A 22 27.094 20.179 19.918 1.00 0.00 H new ATOM 0 HD12 ILE A 22 26.002 20.212 21.323 1.00 0.00 H new ATOM 0 HD13 ILE A 22 27.609 19.462 21.463 1.00 0.00 H new ATOM 346 N GLY A 23 24.722 13.947 22.162 1.00 0.00 N ATOM 347 CA GLY A 23 24.221 12.915 23.064 1.00 0.00 C ATOM 348 C GLY A 23 22.796 12.492 22.718 1.00 0.00 C ATOM 349 O GLY A 23 22.551 11.367 22.284 1.00 0.00 O ATOM 0 H GLY A 23 25.381 13.567 21.483 1.00 0.00 H new ATOM 0 HA2 GLY A 23 24.877 12.046 23.020 1.00 0.00 H new ATOM 0 HA3 GLY A 23 24.250 13.285 24.089 1.00 0.00 H new ATOM 353 N GLU A 24 21.855 13.409 22.901 1.00 0.00 N ATOM 354 CA GLU A 24 20.403 13.166 22.831 1.00 0.00 C ATOM 355 C GLU A 24 19.588 14.453 22.578 1.00 0.00 C ATOM 356 O GLU A 24 18.375 14.472 22.786 1.00 0.00 O ATOM 357 CB GLU A 24 19.957 12.431 24.114 1.00 0.00 C ATOM 358 CG GLU A 24 20.206 13.233 25.401 1.00 0.00 C ATOM 359 CD GLU A 24 19.838 12.431 26.650 1.00 0.00 C ATOM 360 OE1 GLU A 24 20.440 11.356 26.905 1.00 0.00 O ATOM 361 OE2 GLU A 24 18.932 12.862 27.404 1.00 0.00 O1- ATOM 0 H GLU A 24 22.081 14.381 23.111 1.00 0.00 H new ATOM 0 HA GLU A 24 20.199 12.534 21.967 1.00 0.00 H new ATOM 0 HB2 GLU A 24 18.894 12.200 24.040 1.00 0.00 H new ATOM 0 HB3 GLU A 24 20.486 11.480 24.180 1.00 0.00 H new ATOM 0 HG2 GLU A 24 21.256 13.523 25.451 1.00 0.00 H new ATOM 0 HG3 GLU A 24 19.622 14.153 25.375 1.00 0.00 H new ATOM 368 N GLU A 25 20.235 15.528 22.115 1.00 0.00 N ATOM 369 CA GLU A 25 19.620 16.841 21.874 1.00 0.00 C ATOM 370 C GLU A 25 20.331 17.559 20.714 1.00 0.00 C ATOM 371 O GLU A 25 21.563 17.576 20.674 1.00 0.00 O ATOM 372 CB GLU A 25 19.709 17.659 23.175 1.00 0.00 C ATOM 373 CG GLU A 25 18.896 18.958 23.170 1.00 0.00 C ATOM 374 CD GLU A 25 18.898 19.584 24.573 1.00 0.00 C ATOM 375 OE1 GLU A 25 18.009 19.267 25.400 1.00 0.00 O ATOM 376 OE2 GLU A 25 19.836 20.349 24.898 1.00 0.00 O1- ATOM 0 H GLU A 25 21.230 15.510 21.891 1.00 0.00 H new ATOM 0 HA GLU A 25 18.574 16.724 21.590 1.00 0.00 H new ATOM 0 HB2 GLU A 25 19.370 17.037 24.003 1.00 0.00 H new ATOM 0 HB3 GLU A 25 20.755 17.901 23.365 1.00 0.00 H new ATOM 0 HG2 GLU A 25 19.319 19.658 22.450 1.00 0.00 H new ATOM 0 HG3 GLU A 25 17.873 18.755 22.855 1.00 0.00 H new ATOM 383 N CYS A 26 19.593 18.137 19.758 1.00 0.00 N ATOM 384 CA CYS A 26 20.219 18.837 18.629 1.00 0.00 C ATOM 385 C CYS A 26 20.602 20.294 18.937 1.00 0.00 C ATOM 386 O CYS A 26 19.800 21.062 19.485 1.00 0.00 O ATOM 387 CB CYS A 26 19.392 18.703 17.351 1.00 0.00 C ATOM 388 SG CYS A 26 20.357 19.212 15.902 1.00 0.00 S ATOM 0 H CYS A 26 18.573 18.135 19.743 1.00 0.00 H new ATOM 0 HA CYS A 26 21.168 18.331 18.454 1.00 0.00 H new ATOM 0 HB2 CYS A 26 19.065 17.670 17.231 1.00 0.00 H new ATOM 0 HB3 CYS A 26 18.493 19.315 17.428 1.00 0.00 H new ATOM 393 N LYS A 27 21.830 20.667 18.561 1.00 0.00 N ATOM 394 CA LYS A 27 22.441 22.001 18.660 1.00 0.00 C ATOM 395 C LYS A 27 22.791 22.516 17.261 1.00 0.00 C ATOM 396 O LYS A 27 22.980 21.731 16.332 1.00 0.00 O ATOM 397 CB LYS A 27 23.713 21.948 19.535 1.00 0.00 C ATOM 398 CG LYS A 27 23.454 21.990 21.043 1.00 0.00 C ATOM 399 CD LYS A 27 22.841 20.684 21.576 1.00 0.00 C ATOM 400 CE LYS A 27 22.817 20.623 23.098 1.00 0.00 C ATOM 401 NZ LYS A 27 21.963 21.683 23.685 1.00 0.00 N1+ ATOM 0 H LYS A 27 22.474 19.993 18.147 1.00 0.00 H new ATOM 0 HA LYS A 27 21.727 22.680 19.125 1.00 0.00 H new ATOM 0 HB2 LYS A 27 24.262 21.036 19.300 1.00 0.00 H new ATOM 0 HB3 LYS A 27 24.357 22.786 19.267 1.00 0.00 H new ATOM 0 HG2 LYS A 27 24.392 22.185 21.563 1.00 0.00 H new ATOM 0 HG3 LYS A 27 22.785 22.820 21.270 1.00 0.00 H new ATOM 0 HD2 LYS A 27 21.824 20.584 21.197 1.00 0.00 H new ATOM 0 HD3 LYS A 27 23.410 19.837 21.192 1.00 0.00 H new ATOM 0 HE2 LYS A 27 22.452 19.646 23.416 1.00 0.00 H new ATOM 0 HE3 LYS A 27 23.833 20.723 23.480 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 22.548 22.320 24.263 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 21.510 22.226 22.922 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 21.231 21.248 24.282 1.00 0.00 H new ATOM 415 N CYS A 28 22.895 23.831 17.112 1.00 0.00 N ATOM 416 CA CYS A 28 23.340 24.469 15.876 1.00 0.00 C ATOM 417 C CYS A 28 24.845 24.789 15.889 1.00 0.00 C ATOM 418 O CYS A 28 25.440 24.956 16.958 1.00 0.00 O ATOM 419 CB CYS A 28 22.507 25.724 15.636 1.00 0.00 C ATOM 420 SG CYS A 28 20.719 25.457 15.449 1.00 0.00 S ATOM 0 H CYS A 28 22.670 24.494 17.854 1.00 0.00 H new ATOM 0 HA CYS A 28 23.190 23.769 15.054 1.00 0.00 H new ATOM 0 HB2 CYS A 28 22.669 26.410 16.468 1.00 0.00 H new ATOM 0 HB3 CYS A 28 22.878 26.218 14.738 1.00 0.00 H new ATOM 425 N VAL A 29 25.456 24.916 14.702 1.00 0.00 N ATOM 426 CA VAL A 29 26.907 25.140 14.540 1.00 0.00 C ATOM 427 C VAL A 29 27.269 26.105 13.394 1.00 0.00 C ATOM 428 O VAL A 29 26.660 26.032 12.320 1.00 0.00 O ATOM 429 CB VAL A 29 27.705 23.832 14.362 1.00 0.00 C ATOM 430 CG1 VAL A 29 27.700 22.973 15.632 1.00 0.00 C ATOM 431 CG2 VAL A 29 27.246 22.961 13.185 1.00 0.00 C ATOM 0 H VAL A 29 24.954 24.866 13.815 1.00 0.00 H new ATOM 0 HA VAL A 29 27.196 25.609 15.481 1.00 0.00 H new ATOM 0 HB VAL A 29 28.716 24.177 14.144 1.00 0.00 H new ATOM 0 HG11 VAL A 29 28.274 22.063 15.458 1.00 0.00 H new ATOM 0 HG12 VAL A 29 28.148 23.534 16.452 1.00 0.00 H new ATOM 0 HG13 VAL A 29 26.674 22.711 15.890 1.00 0.00 H new ATOM 0 HG21 VAL A 29 27.862 22.063 13.135 1.00 0.00 H new ATOM 0 HG22 VAL A 29 26.203 22.678 13.327 1.00 0.00 H new ATOM 0 HG23 VAL A 29 27.347 23.522 12.256 1.00 0.00 H new ATOM 441 N PRO A 30 28.278 26.983 13.582 1.00 0.00 N ATOM 442 CA PRO A 30 28.795 27.919 12.582 1.00 0.00 C ATOM 443 C PRO A 30 29.865 27.247 11.700 1.00 0.00 C ATOM 444 O PRO A 30 31.069 27.515 11.793 1.00 0.00 O ATOM 445 CB PRO A 30 29.292 29.101 13.416 1.00 0.00 C ATOM 446 CG PRO A 30 29.847 28.440 14.670 1.00 0.00 C ATOM 447 CD PRO A 30 28.979 27.198 14.842 1.00 0.00 C ATOM 0 HA PRO A 30 28.056 28.255 11.854 1.00 0.00 H new ATOM 0 HB2 PRO A 30 30.058 29.670 12.889 1.00 0.00 H new ATOM 0 HB3 PRO A 30 28.485 29.794 13.651 1.00 0.00 H new ATOM 0 HG2 PRO A 30 30.899 28.180 14.553 1.00 0.00 H new ATOM 0 HG3 PRO A 30 29.777 29.100 15.535 1.00 0.00 H new ATOM 0 HD2 PRO A 30 29.592 26.332 15.094 1.00 0.00 H new ATOM 0 HD3 PRO A 30 28.270 27.335 15.658 1.00 0.00 H new ATOM 455 N HIS A 31 29.378 26.331 10.863 1.00 0.00 N ATOM 456 CA HIS A 31 30.096 25.402 9.963 1.00 0.00 C ATOM 457 C HIS A 31 30.977 26.019 8.860 1.00 0.00 C ATOM 458 O HIS A 31 31.776 25.263 8.266 1.00 0.00 O ATOM 459 CB HIS A 31 29.066 24.392 9.424 1.00 0.00 C ATOM 460 CG HIS A 31 28.125 25.076 8.486 1.00 0.00 C ATOM 461 ND1 HIS A 31 28.533 25.497 7.230 1.00 0.00 N ATOM 462 CD2 HIS A 31 27.056 25.818 8.885 1.00 0.00 C ATOM 463 CE1 HIS A 31 27.753 26.537 6.946 1.00 0.00 C ATOM 464 NE2 HIS A 31 26.818 26.730 7.888 1.00 0.00 N ATOM 465 OXT HIS A 31 30.957 27.254 8.637 1.00 0.00 O1- ATOM 0 H HIS A 31 28.369 26.201 10.784 1.00 0.00 H new ATOM 0 HA HIS A 31 30.862 24.912 10.565 1.00 0.00 H new ATOM 0 HB2 HIS A 31 29.577 23.577 8.911 1.00 0.00 H new ATOM 0 HB3 HIS A 31 28.511 23.949 10.251 1.00 0.00 H new ATOM 0 HD2 HIS A 31 26.503 25.710 9.806 1.00 0.00 H new ATOM 0 HE1 HIS A 31 27.860 27.151 6.064 1.00 0.00 H new ATOM 0 HE2 HIS A 31 26.071 27.424 7.867 1.00 0.00 H new TER 473 HIS A 31