USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 245 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 2 CYS SG : rot -151:sc= -1.91! USER MOD Set 1.2: A 7 CYS SG : rot 40:sc= 0.125 USER MOD Set 1.3: A 25 CYS SG : rot 80:sc= -11.9! USER MOD Set 1.4: A 28 CYS SG : rot -144:sc= 0.198 USER MOD Single : A 1 ILE N :NH3+ -137:sc= -4.58! (180deg=-9.52!) USER MOD Single : A 6 THR OG1 : rot -150:sc= -1.34 USER MOD Single : A 9 ASN : amide:sc= -0.162 K(o=-0.16,f=-1.2) USER MOD Single : A 11 THR OG1 : rot 84:sc= 0.212 USER MOD Single : A 13 HIS : no HD1:sc= -3.02 X(o=-3,f=-3.3) USER MOD Single : A 17 GLN : amide:sc= -0.254 X(o=-0.25,f=-0.4) USER MOD Single : A 19 SER OG : rot -119:sc= -1.32 USER MOD Single : A 21 THR OG1 : rot -58:sc= 0.852 USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 174:sc= -0.0209 (180deg=-0.0879) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 10.658 1.608 4.709 1.00 0.00 N ATOM 2 CA ILE A 1 9.368 0.889 4.479 1.00 0.00 C ATOM 3 C ILE A 1 9.273 0.248 3.055 1.00 0.00 C ATOM 4 O ILE A 1 9.398 -0.966 2.899 1.00 0.00 O ATOM 5 CB ILE A 1 8.160 1.760 4.978 1.00 0.00 C ATOM 6 CG1 ILE A 1 8.405 2.637 6.236 1.00 0.00 C ATOM 7 CG2 ILE A 1 6.800 1.023 5.117 1.00 0.00 C ATOM 8 CD1 ILE A 1 8.423 4.124 5.840 1.00 0.00 C ATOM 0 H1 ILE A 1 11.015 1.384 5.660 1.00 0.00 H new ATOM 0 H2 ILE A 1 11.355 1.307 3.998 1.00 0.00 H new ATOM 0 H3 ILE A 1 10.503 2.633 4.630 1.00 0.00 H new ATOM 0 HA ILE A 1 9.321 -0.003 5.104 1.00 0.00 H new ATOM 0 HB ILE A 1 8.085 2.438 4.128 1.00 0.00 H new ATOM 0 HG12 ILE A 1 7.623 2.457 6.974 1.00 0.00 H new ATOM 0 HG13 ILE A 1 9.352 2.364 6.702 1.00 0.00 H new ATOM 0 HG21 ILE A 1 6.041 1.723 5.468 1.00 0.00 H new ATOM 0 HG22 ILE A 1 6.503 0.622 4.148 1.00 0.00 H new ATOM 0 HG23 ILE A 1 6.900 0.207 5.833 1.00 0.00 H new ATOM 0 HD11 ILE A 1 8.595 4.735 6.726 1.00 0.00 H new ATOM 0 HD12 ILE A 1 9.221 4.299 5.118 1.00 0.00 H new ATOM 0 HD13 ILE A 1 7.465 4.393 5.394 1.00 0.00 H new ATOM 21 N CYS A 2 8.910 1.036 2.040 1.00 0.00 N ATOM 22 CA CYS A 2 8.658 0.546 0.655 1.00 0.00 C ATOM 23 C CYS A 2 9.780 0.582 -0.434 1.00 0.00 C ATOM 24 O CYS A 2 10.556 1.565 -0.471 1.00 0.00 O ATOM 25 CB CYS A 2 7.384 1.235 0.174 1.00 0.00 C ATOM 26 SG CYS A 2 5.938 0.837 1.192 1.00 0.00 S ATOM 0 H CYS A 2 8.778 2.042 2.142 1.00 0.00 H new ATOM 0 HA CYS A 2 8.588 -0.536 0.766 1.00 0.00 H new ATOM 0 HB2 CYS A 2 7.538 2.314 0.177 1.00 0.00 H new ATOM 0 HB3 CYS A 2 7.187 0.944 -0.858 1.00 0.00 H new ATOM 0 HG CYS A 2 4.862 0.913 0.466 1.00 0.00 H new ATOM 32 N GLU A 3 10.011 -0.439 -1.256 1.00 0.00 N ATOM 33 CA GLU A 3 9.833 -1.895 -1.025 1.00 0.00 C ATOM 34 C GLU A 3 8.530 -2.602 -1.530 1.00 0.00 C ATOM 35 O GLU A 3 7.485 -2.527 -0.875 1.00 0.00 O ATOM 36 CB GLU A 3 10.139 -2.144 0.482 1.00 0.00 C ATOM 37 CG GLU A 3 10.886 -3.463 0.822 1.00 0.00 C ATOM 38 CD GLU A 3 12.257 -3.249 1.455 1.00 0.00 C ATOM 39 OE1 GLU A 3 13.065 -2.414 1.067 1.00 0.00 O ATOM 40 OE2 GLU A 3 12.488 -4.095 2.493 1.00 0.00 O ATOM 0 H GLU A 3 10.363 -0.264 -2.197 1.00 0.00 H new ATOM 0 HA GLU A 3 10.535 -2.397 -1.691 1.00 0.00 H new ATOM 0 HB2 GLU A 3 10.733 -1.309 0.853 1.00 0.00 H new ATOM 0 HB3 GLU A 3 9.196 -2.133 1.029 1.00 0.00 H new ATOM 0 HG2 GLU A 3 10.271 -4.053 1.501 1.00 0.00 H new ATOM 0 HG3 GLU A 3 11.005 -4.048 -0.090 1.00 0.00 H new ATOM 48 N GLU A 4 8.534 -3.266 -2.695 1.00 0.00 N ATOM 49 CA GLU A 4 7.267 -3.703 -3.351 1.00 0.00 C ATOM 50 C GLU A 4 6.640 -5.077 -2.988 1.00 0.00 C ATOM 51 O GLU A 4 5.419 -5.195 -3.236 1.00 0.00 O ATOM 52 CB GLU A 4 7.458 -3.461 -4.874 1.00 0.00 C ATOM 53 CG GLU A 4 8.109 -2.111 -5.282 1.00 0.00 C ATOM 54 CD GLU A 4 9.603 -2.210 -5.574 1.00 0.00 C ATOM 55 OE1 GLU A 4 10.378 -1.266 -5.491 1.00 0.00 O ATOM 56 OE2 GLU A 4 9.978 -3.463 -5.946 1.00 0.00 O ATOM 0 H GLU A 4 9.381 -3.515 -3.206 1.00 0.00 H new ATOM 0 HA GLU A 4 6.472 -3.093 -2.922 1.00 0.00 H new ATOM 0 HB2 GLU A 4 8.069 -4.270 -5.275 1.00 0.00 H new ATOM 0 HB3 GLU A 4 6.483 -3.530 -5.356 1.00 0.00 H new ATOM 0 HG2 GLU A 4 7.601 -1.726 -6.166 1.00 0.00 H new ATOM 0 HG3 GLU A 4 7.952 -1.387 -4.483 1.00 0.00 H new ATOM 64 N PRO A 5 7.212 -6.039 -2.262 1.00 0.00 N ATOM 65 CA PRO A 5 6.375 -6.922 -1.418 1.00 0.00 C ATOM 66 C PRO A 5 5.868 -6.298 -0.061 1.00 0.00 C ATOM 67 O PRO A 5 5.354 -6.993 0.812 1.00 0.00 O ATOM 68 CB PRO A 5 7.318 -8.102 -1.249 1.00 0.00 C ATOM 69 CG PRO A 5 8.703 -7.456 -1.148 1.00 0.00 C ATOM 70 CD PRO A 5 8.655 -6.260 -2.103 1.00 0.00 C ATOM 0 HA PRO A 5 5.411 -7.163 -1.866 1.00 0.00 H new ATOM 0 HB2 PRO A 5 7.080 -8.679 -0.355 1.00 0.00 H new ATOM 0 HB3 PRO A 5 7.257 -8.786 -2.095 1.00 0.00 H new ATOM 0 HG2 PRO A 5 8.916 -7.138 -0.128 1.00 0.00 H new ATOM 0 HG3 PRO A 5 9.487 -8.157 -1.433 1.00 0.00 H new ATOM 0 HD2 PRO A 5 9.156 -5.387 -1.685 1.00 0.00 H new ATOM 0 HD3 PRO A 5 9.139 -6.480 -3.054 1.00 0.00 H new ATOM 78 N THR A 6 6.159 -5.008 0.145 1.00 0.00 N ATOM 79 CA THR A 6 5.601 -4.184 1.251 1.00 0.00 C ATOM 80 C THR A 6 4.305 -3.485 0.717 1.00 0.00 C ATOM 81 O THR A 6 3.277 -3.531 1.384 1.00 0.00 O ATOM 82 CB THR A 6 6.638 -3.236 1.928 1.00 0.00 C ATOM 83 OG1 THR A 6 7.948 -3.789 1.870 1.00 0.00 O ATOM 84 CG2 THR A 6 6.373 -2.992 3.424 1.00 0.00 C ATOM 0 H THR A 6 6.799 -4.488 -0.456 1.00 0.00 H new ATOM 0 HA THR A 6 5.328 -4.827 2.087 1.00 0.00 H new ATOM 0 HB THR A 6 6.545 -2.302 1.374 1.00 0.00 H new ATOM 0 HG1 THR A 6 8.466 -3.486 2.645 1.00 0.00 H new ATOM 0 HG21 THR A 6 7.135 -2.324 3.824 1.00 0.00 H new ATOM 0 HG22 THR A 6 5.390 -2.538 3.550 1.00 0.00 H new ATOM 0 HG23 THR A 6 6.406 -3.941 3.959 1.00 0.00 H new ATOM 92 N CYS A 7 4.404 -2.733 -0.372 1.00 0.00 N ATOM 93 CA CYS A 7 3.247 -2.281 -1.310 1.00 0.00 C ATOM 94 C CYS A 7 2.119 -3.216 -1.969 1.00 0.00 C ATOM 95 O CYS A 7 1.024 -2.822 -2.021 1.00 0.00 O ATOM 96 CB CYS A 7 3.810 -1.402 -2.393 1.00 0.00 C ATOM 97 SG CYS A 7 5.432 -0.615 -2.294 1.00 0.00 S ATOM 0 H CYS A 7 5.307 -2.378 -0.687 1.00 0.00 H new ATOM 0 HA CYS A 7 2.627 -1.851 -0.523 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.815 -2.001 -3.303 1.00 0.00 H new ATOM 0 HB3 CYS A 7 3.088 -0.599 -2.543 1.00 0.00 H new ATOM 0 HG CYS A 7 6.283 -1.441 -1.762 1.00 0.00 H new ATOM 103 N ARG A 8 2.616 -4.351 -2.349 1.00 0.00 N ATOM 104 CA ARG A 8 1.713 -5.497 -2.616 1.00 0.00 C ATOM 105 C ARG A 8 0.900 -5.945 -1.332 1.00 0.00 C ATOM 106 O ARG A 8 -0.326 -6.009 -1.358 1.00 0.00 O ATOM 107 CB ARG A 8 2.416 -6.587 -3.434 1.00 0.00 C ATOM 108 CG ARG A 8 2.355 -8.052 -2.929 1.00 0.00 C ATOM 109 CD ARG A 8 2.496 -9.124 -4.020 1.00 0.00 C ATOM 110 NE ARG A 8 2.101 -10.461 -3.508 1.00 0.00 N ATOM 111 CZ ARG A 8 1.295 -11.314 -4.133 1.00 0.00 C ATOM 112 NH1 ARG A 8 0.625 -11.039 -5.213 1.00 0.00 N ATOM 113 NH2 ARG A 8 1.172 -12.490 -3.633 1.00 0.00 N ATOM 0 H ARG A 8 3.609 -4.537 -2.487 1.00 0.00 H new ATOM 0 HA ARG A 8 0.909 -5.177 -3.279 1.00 0.00 H new ATOM 0 HB2 ARG A 8 1.998 -6.567 -4.440 1.00 0.00 H new ATOM 0 HB3 ARG A 8 3.467 -6.310 -3.520 1.00 0.00 H new ATOM 0 HG2 ARG A 8 3.145 -8.199 -2.193 1.00 0.00 H new ATOM 0 HG3 ARG A 8 1.407 -8.203 -2.414 1.00 0.00 H new ATOM 0 HD2 ARG A 8 1.875 -8.861 -4.876 1.00 0.00 H new ATOM 0 HD3 ARG A 8 3.527 -9.156 -4.372 1.00 0.00 H new ATOM 0 HE ARG A 8 2.478 -10.748 -2.605 1.00 0.00 H new ATOM 0 HH11 ARG A 8 0.699 -10.115 -5.638 1.00 0.00 H new ATOM 0 HH12 ARG A 8 0.025 -11.748 -5.636 1.00 0.00 H new ATOM 0 HH21 ARG A 8 1.683 -12.740 -2.786 1.00 0.00 H new ATOM 0 HH22 ARG A 8 0.563 -13.174 -4.082 1.00 0.00 H new ATOM 126 N ASN A 9 1.645 -6.069 -0.230 1.00 0.00 N ATOM 127 CA ASN A 9 1.184 -5.902 1.170 1.00 0.00 C ATOM 128 C ASN A 9 0.300 -4.637 1.527 1.00 0.00 C ATOM 129 O ASN A 9 -0.581 -4.798 2.368 1.00 0.00 O ATOM 130 CB ASN A 9 2.417 -6.224 2.083 1.00 0.00 C ATOM 131 CG ASN A 9 2.793 -7.713 2.150 1.00 0.00 C ATOM 132 OD1 ASN A 9 2.678 -8.457 1.186 1.00 0.00 O ATOM 133 ND2 ASN A 9 3.249 -8.190 3.278 1.00 0.00 N ATOM 0 H ASN A 9 2.637 -6.300 -0.282 1.00 0.00 H new ATOM 0 HA ASN A 9 0.384 -6.615 1.372 1.00 0.00 H new ATOM 0 HB2 ASN A 9 3.277 -5.662 1.720 1.00 0.00 H new ATOM 0 HB3 ASN A 9 2.207 -5.870 3.092 1.00 0.00 H new ATOM 0 HD21 ASN A 9 3.505 -9.175 3.349 1.00 0.00 H new ATOM 0 HD22 ASN A 9 3.349 -7.578 4.088 1.00 0.00 H new ATOM 140 N ARG A 10 0.568 -3.415 1.080 1.00 0.00 N ATOM 141 CA ARG A 10 -0.214 -2.114 1.194 1.00 0.00 C ATOM 142 C ARG A 10 -1.358 -1.742 0.104 1.00 0.00 C ATOM 143 O ARG A 10 -2.187 -0.975 0.394 1.00 0.00 O ATOM 144 CB ARG A 10 0.641 -0.920 1.622 1.00 0.00 C ATOM 145 CG ARG A 10 2.101 -1.110 2.089 1.00 0.00 C ATOM 146 CD ARG A 10 2.673 0.041 2.935 1.00 0.00 C ATOM 147 NE ARG A 10 2.297 -0.120 4.363 1.00 0.00 N ATOM 148 CZ ARG A 10 2.052 0.873 5.213 1.00 0.00 C ATOM 149 NH1 ARG A 10 2.308 2.126 4.976 1.00 0.00 N ATOM 150 NH2 ARG A 10 1.538 0.569 6.350 1.00 0.00 N ATOM 0 H ARG A 10 1.433 -3.256 0.563 1.00 0.00 H new ATOM 0 HA ARG A 10 -0.867 -2.389 2.022 1.00 0.00 H new ATOM 0 HB2 ARG A 10 0.663 -0.226 0.782 1.00 0.00 H new ATOM 0 HB3 ARG A 10 0.109 -0.422 2.433 1.00 0.00 H new ATOM 0 HG2 ARG A 10 2.163 -2.031 2.668 1.00 0.00 H new ATOM 0 HG3 ARG A 10 2.732 -1.243 1.210 1.00 0.00 H new ATOM 0 HD2 ARG A 10 3.759 0.064 2.840 1.00 0.00 H new ATOM 0 HD3 ARG A 10 2.300 0.994 2.561 1.00 0.00 H new ATOM 0 HE ARG A 10 2.220 -1.072 4.722 1.00 0.00 H new ATOM 0 HH11 ARG A 10 2.725 2.402 4.087 1.00 0.00 H new ATOM 0 HH12 ARG A 10 2.091 2.833 5.679 1.00 0.00 H new ATOM 0 HH21 ARG A 10 1.333 -0.405 6.573 1.00 0.00 H new ATOM 0 HH22 ARG A 10 1.335 1.302 7.030 1.00 0.00 H new ATOM 163 N THR A 11 -1.091 -2.357 -1.005 1.00 0.00 N ATOM 164 CA THR A 11 -2.119 -2.653 -2.050 1.00 0.00 C ATOM 165 C THR A 11 -3.323 -3.467 -1.447 1.00 0.00 C ATOM 166 O THR A 11 -4.483 -3.199 -1.649 1.00 0.00 O ATOM 167 CB THR A 11 -1.398 -3.327 -3.209 1.00 0.00 C ATOM 168 OG1 THR A 11 -0.660 -2.451 -4.049 1.00 0.00 O ATOM 169 CG2 THR A 11 -2.395 -4.078 -4.130 1.00 0.00 C ATOM 0 H THR A 11 -0.156 -2.686 -1.248 1.00 0.00 H new ATOM 0 HA THR A 11 -2.590 -1.747 -2.431 1.00 0.00 H new ATOM 0 HB THR A 11 -0.699 -4.001 -2.713 1.00 0.00 H new ATOM 0 HG1 THR A 11 0.221 -2.284 -3.654 1.00 0.00 H new ATOM 0 HG21 THR A 11 -1.850 -4.549 -4.948 1.00 0.00 H new ATOM 0 HG22 THR A 11 -2.917 -4.842 -3.554 1.00 0.00 H new ATOM 0 HG23 THR A 11 -3.119 -3.371 -4.535 1.00 0.00 H new ATOM 177 N ARG A 12 -2.832 -4.420 -0.670 1.00 0.00 N ATOM 178 CA ARG A 12 -3.452 -5.307 0.394 1.00 0.00 C ATOM 179 C ARG A 12 -4.170 -4.646 1.613 1.00 0.00 C ATOM 180 O ARG A 12 -5.322 -4.931 1.921 1.00 0.00 O ATOM 181 CB ARG A 12 -2.282 -6.357 0.683 1.00 0.00 C ATOM 182 CG ARG A 12 -2.130 -7.108 1.994 1.00 0.00 C ATOM 183 CD ARG A 12 -2.601 -6.332 3.261 1.00 0.00 C ATOM 184 NE ARG A 12 -2.657 -7.214 4.447 1.00 0.00 N ATOM 185 CZ ARG A 12 -3.731 -7.435 5.199 1.00 0.00 C ATOM 186 NH1 ARG A 12 -4.909 -6.936 4.965 1.00 0.00 N ATOM 187 NH2 ARG A 12 -3.590 -8.185 6.232 1.00 0.00 N ATOM 0 H ARG A 12 -1.842 -4.650 -0.759 1.00 0.00 H new ATOM 0 HA ARG A 12 -4.369 -5.780 0.043 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -2.351 -7.115 -0.098 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -1.345 -5.822 0.526 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -2.692 -8.040 1.928 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -1.081 -7.377 2.121 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -1.921 -5.503 3.455 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -3.586 -5.901 3.080 1.00 0.00 H new ATOM 0 HE ARG A 12 -1.797 -7.695 4.711 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -5.055 -6.329 4.158 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -5.687 -7.151 5.588 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -2.678 -8.587 6.450 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -4.390 -8.379 6.835 1.00 0.00 H new ATOM 200 N HIS A 13 -3.390 -3.843 2.309 1.00 0.00 N ATOM 201 CA HIS A 13 -3.608 -2.523 3.021 1.00 0.00 C ATOM 202 C HIS A 13 -4.280 -1.373 2.169 1.00 0.00 C ATOM 203 O HIS A 13 -5.045 -0.561 2.599 1.00 0.00 O ATOM 204 CB HIS A 13 -2.534 -2.077 4.064 1.00 0.00 C ATOM 205 CG HIS A 13 -1.917 -3.204 4.887 1.00 0.00 C ATOM 206 ND1 HIS A 13 -0.550 -3.389 5.041 1.00 0.00 N ATOM 207 CD2 HIS A 13 -2.630 -4.223 5.537 1.00 0.00 C ATOM 208 CE1 HIS A 13 -0.564 -4.550 5.770 1.00 0.00 C ATOM 209 NE2 HIS A 13 -1.758 -5.111 6.135 1.00 0.00 N ATOM 0 H HIS A 13 -2.415 -4.118 2.428 1.00 0.00 H new ATOM 0 HA HIS A 13 -4.415 -2.805 3.698 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -1.735 -1.554 3.538 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -2.990 -1.359 4.746 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -3.707 -4.301 5.565 1.00 0.00 H new ATOM 0 HE1 HIS A 13 0.365 -5.021 6.056 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -1.949 -5.946 6.690 1.00 0.00 H new ATOM 217 N LEU A 14 -3.994 -1.519 0.857 1.00 0.00 N ATOM 218 CA LEU A 14 -5.037 -0.948 -0.066 1.00 0.00 C ATOM 219 C LEU A 14 -6.543 -1.399 0.113 1.00 0.00 C ATOM 220 O LEU A 14 -7.295 -0.483 0.467 1.00 0.00 O ATOM 221 CB LEU A 14 -4.437 -0.799 -1.516 1.00 0.00 C ATOM 222 CG LEU A 14 -5.523 -0.557 -2.577 1.00 0.00 C ATOM 223 CD1 LEU A 14 -5.724 0.919 -2.896 1.00 0.00 C ATOM 224 CD2 LEU A 14 -5.328 -1.280 -3.895 1.00 0.00 C ATOM 0 H LEU A 14 -3.174 -1.960 0.440 1.00 0.00 H new ATOM 0 HA LEU A 14 -5.253 0.064 0.278 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -3.728 0.029 -1.530 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -3.879 -1.700 -1.770 1.00 0.00 H new ATOM 0 HG LEU A 14 -6.404 -0.976 -2.090 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -6.503 1.025 -3.651 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -6.021 1.450 -1.991 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -4.792 1.340 -3.274 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -6.151 -1.038 -4.568 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -4.386 -0.967 -4.346 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -5.307 -2.356 -3.720 1.00 0.00 H new ATOM 236 N PRO A 15 -6.957 -2.624 0.040 1.00 0.00 N ATOM 237 CA PRO A 15 -8.232 -2.859 0.865 1.00 0.00 C ATOM 238 C PRO A 15 -8.307 -2.623 2.391 1.00 0.00 C ATOM 239 O PRO A 15 -9.208 -2.970 3.106 1.00 0.00 O ATOM 240 CB PRO A 15 -8.378 -4.373 0.607 1.00 0.00 C ATOM 241 CG PRO A 15 -8.160 -4.415 -0.896 1.00 0.00 C ATOM 242 CD PRO A 15 -6.790 -3.647 -0.972 1.00 0.00 C ATOM 0 HA PRO A 15 -8.977 -2.125 0.558 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -7.638 -4.960 1.151 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -9.359 -4.751 0.895 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -8.094 -5.432 -1.283 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -8.954 -3.914 -1.450 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -5.945 -4.300 -0.755 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -6.617 -3.219 -1.959 1.00 0.00 H new ATOM 250 N LEU A 16 -7.138 -2.107 2.857 1.00 0.00 N ATOM 251 CA LEU A 16 -7.193 -1.265 4.077 1.00 0.00 C ATOM 252 C LEU A 16 -7.768 0.188 3.868 1.00 0.00 C ATOM 253 O LEU A 16 -7.388 1.149 4.531 1.00 0.00 O ATOM 254 CB LEU A 16 -5.892 -1.399 4.912 1.00 0.00 C ATOM 255 CG LEU A 16 -6.059 -1.544 6.435 1.00 0.00 C ATOM 256 CD1 LEU A 16 -5.003 -2.415 7.096 1.00 0.00 C ATOM 257 CD2 LEU A 16 -5.998 -0.198 7.159 1.00 0.00 C ATOM 0 H LEU A 16 -6.215 -2.244 2.444 1.00 0.00 H new ATOM 0 HA LEU A 16 -7.975 -1.675 4.716 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -5.341 -2.265 4.546 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -5.273 -0.523 4.720 1.00 0.00 H new ATOM 0 HG LEU A 16 -7.040 -2.011 6.530 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.192 -2.466 8.168 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -5.042 -3.419 6.673 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -4.016 -1.986 6.922 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -6.121 -0.355 8.231 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -5.034 0.274 6.970 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -6.796 0.448 6.793 1.00 0.00 H new ATOM 269 N GLN A 17 -8.804 0.263 3.019 1.00 0.00 N ATOM 270 CA GLN A 17 -9.241 1.444 2.239 1.00 0.00 C ATOM 271 C GLN A 17 -10.228 2.475 2.872 1.00 0.00 C ATOM 272 O GLN A 17 -11.400 2.550 2.506 1.00 0.00 O ATOM 273 CB GLN A 17 -9.643 0.971 0.809 1.00 0.00 C ATOM 274 CG GLN A 17 -10.774 -0.099 0.712 1.00 0.00 C ATOM 275 CD GLN A 17 -10.949 -0.726 -0.669 1.00 0.00 C ATOM 276 OE1 GLN A 17 -11.137 -1.927 -0.824 1.00 0.00 O ATOM 277 NE2 GLN A 17 -10.894 0.059 -1.713 1.00 0.00 N ATOM 0 H GLN A 17 -9.400 -0.546 2.844 1.00 0.00 H new ATOM 0 HA GLN A 17 -8.365 2.092 2.217 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -9.953 1.845 0.237 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -8.754 0.570 0.322 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -10.567 -0.891 1.431 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -11.716 0.362 1.008 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -10.738 1.060 -1.591 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -11.007 -0.329 -2.649 1.00 0.00 H new ATOM 286 N PHE A 18 -9.710 3.372 3.699 1.00 0.00 N ATOM 287 CA PHE A 18 -9.849 4.838 3.706 1.00 0.00 C ATOM 288 C PHE A 18 -9.386 5.616 2.405 1.00 0.00 C ATOM 289 O PHE A 18 -9.849 6.693 2.055 1.00 0.00 O ATOM 290 CB PHE A 18 -8.938 5.336 4.860 1.00 0.00 C ATOM 291 CG PHE A 18 -9.401 6.050 6.100 1.00 0.00 C ATOM 292 CD1 PHE A 18 -9.593 7.427 6.056 1.00 0.00 C ATOM 293 CD2 PHE A 18 -9.298 5.386 7.323 1.00 0.00 C ATOM 294 CE1 PHE A 18 -9.619 8.152 7.235 1.00 0.00 C ATOM 295 CE2 PHE A 18 -9.324 6.110 8.500 1.00 0.00 C ATOM 296 CZ PHE A 18 -9.475 7.500 8.464 1.00 0.00 C ATOM 0 H PHE A 18 -9.115 3.066 4.469 1.00 0.00 H new ATOM 0 HA PHE A 18 -10.916 5.040 3.796 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -8.397 4.457 5.210 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -8.206 5.996 4.395 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -9.721 7.928 5.108 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -9.198 4.311 7.350 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -9.751 9.224 7.206 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -9.228 5.602 9.448 1.00 0.00 H new ATOM 0 HZ PHE A 18 -9.480 8.068 9.382 1.00 0.00 H new ATOM 306 N SER A 19 -8.529 4.894 1.634 1.00 0.00 N ATOM 307 CA SER A 19 -7.751 5.273 0.437 1.00 0.00 C ATOM 308 C SER A 19 -8.109 4.277 -0.719 1.00 0.00 C ATOM 309 O SER A 19 -7.835 3.080 -0.645 1.00 0.00 O ATOM 310 CB SER A 19 -6.246 5.384 0.783 1.00 0.00 C ATOM 311 OG SER A 19 -5.897 5.336 2.173 1.00 0.00 O ATOM 0 H SER A 19 -8.351 3.918 1.870 1.00 0.00 H new ATOM 0 HA SER A 19 -8.014 6.268 0.078 1.00 0.00 H new ATOM 0 HB2 SER A 19 -5.720 4.577 0.273 1.00 0.00 H new ATOM 0 HB3 SER A 19 -5.871 6.321 0.371 1.00 0.00 H new ATOM 0 HG SER A 19 -5.453 6.172 2.428 1.00 0.00 H new ATOM 317 N ARG A 20 -8.592 4.809 -1.846 1.00 0.00 N ATOM 318 CA ARG A 20 -8.443 4.190 -3.191 1.00 0.00 C ATOM 319 C ARG A 20 -7.210 4.746 -3.993 1.00 0.00 C ATOM 320 O ARG A 20 -7.356 5.533 -4.926 1.00 0.00 O ATOM 321 CB ARG A 20 -9.792 4.122 -3.925 1.00 0.00 C ATOM 322 CG ARG A 20 -9.811 3.549 -5.367 1.00 0.00 C ATOM 323 CD ARG A 20 -9.376 2.071 -5.462 1.00 0.00 C ATOM 324 NE ARG A 20 -9.666 1.512 -6.805 1.00 0.00 N ATOM 325 CZ ARG A 20 -10.195 0.316 -7.043 1.00 0.00 C ATOM 326 NH1 ARG A 20 -10.718 -0.454 -6.135 1.00 0.00 N ATOM 327 NH2 ARG A 20 -10.195 -0.101 -8.258 1.00 0.00 N ATOM 0 H ARG A 20 -9.105 5.691 -1.863 1.00 0.00 H new ATOM 0 HA ARG A 20 -8.164 3.143 -3.070 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -10.472 3.523 -3.319 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -10.203 5.131 -3.962 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -10.818 3.647 -5.773 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -9.154 4.151 -5.995 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -8.309 1.989 -5.254 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -9.895 1.487 -4.702 1.00 0.00 H new ATOM 0 HE ARG A 20 -9.441 2.093 -7.612 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -10.741 -0.151 -5.161 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -11.105 -1.361 -6.397 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -9.799 0.480 -8.997 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -10.591 -1.013 -8.484 1.00 0.00 H new ATOM 340 N THR A 21 -6.008 4.432 -3.511 1.00 0.00 N ATOM 341 CA THR A 21 -4.775 5.224 -3.769 1.00 0.00 C ATOM 342 C THR A 21 -4.700 6.548 -2.912 1.00 0.00 C ATOM 343 O THR A 21 -4.508 7.650 -3.416 1.00 0.00 O ATOM 344 CB THR A 21 -4.512 5.360 -5.278 1.00 0.00 C ATOM 345 OG1 THR A 21 -5.039 6.552 -5.851 1.00 0.00 O ATOM 346 CG2 THR A 21 -5.178 4.176 -6.037 1.00 0.00 C ATOM 0 H THR A 21 -5.846 3.615 -2.923 1.00 0.00 H new ATOM 0 HA THR A 21 -3.915 4.668 -3.395 1.00 0.00 H new ATOM 0 HB THR A 21 -3.427 5.373 -5.380 1.00 0.00 H new ATOM 0 HG1 THR A 21 -6.007 6.587 -5.701 1.00 0.00 H new ATOM 0 HG21 THR A 21 -4.989 4.277 -7.106 1.00 0.00 H new ATOM 0 HG22 THR A 21 -4.759 3.234 -5.682 1.00 0.00 H new ATOM 0 HG23 THR A 21 -6.253 4.186 -5.856 1.00 0.00 H new ATOM 354 N GLY A 22 -5.010 6.397 -1.611 1.00 0.00 N ATOM 355 CA GLY A 22 -4.924 7.482 -0.599 1.00 0.00 C ATOM 356 C GLY A 22 -3.881 7.342 0.550 1.00 0.00 C ATOM 357 O GLY A 22 -4.138 7.967 1.583 1.00 0.00 O ATOM 0 H GLY A 22 -5.332 5.511 -1.222 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -4.714 8.412 -1.127 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -5.908 7.589 -0.143 1.00 0.00 H new ATOM 361 N PRO A 23 -2.725 6.621 0.493 1.00 0.00 N ATOM 362 CA PRO A 23 -2.134 5.970 -0.735 1.00 0.00 C ATOM 363 C PRO A 23 -1.754 4.454 -0.782 1.00 0.00 C ATOM 364 O PRO A 23 -0.701 4.094 -0.186 1.00 0.00 O ATOM 365 CB PRO A 23 -0.852 6.856 -0.697 1.00 0.00 C ATOM 366 CG PRO A 23 -0.376 6.774 0.756 1.00 0.00 C ATOM 367 CD PRO A 23 -1.677 6.732 1.551 1.00 0.00 C ATOM 0 HA PRO A 23 -2.832 5.939 -1.571 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -0.092 6.486 -1.386 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -1.071 7.884 -0.986 1.00 0.00 H new ATOM 0 HG2 PRO A 23 0.231 5.886 0.931 1.00 0.00 H new ATOM 0 HG3 PRO A 23 0.234 7.635 1.028 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -1.704 5.883 2.234 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -1.809 7.630 2.154 1.00 0.00 H new ATOM 375 N LEU A 24 -2.379 3.534 -1.533 1.00 0.00 N ATOM 376 CA LEU A 24 -2.088 2.074 -1.337 1.00 0.00 C ATOM 377 C LEU A 24 -2.066 1.052 -2.490 1.00 0.00 C ATOM 378 O LEU A 24 -3.000 0.895 -3.250 1.00 0.00 O ATOM 379 CB LEU A 24 -2.941 1.563 -0.134 1.00 0.00 C ATOM 380 CG LEU A 24 -3.012 2.416 1.145 1.00 0.00 C ATOM 381 CD1 LEU A 24 -4.129 3.448 1.124 1.00 0.00 C ATOM 382 CD2 LEU A 24 -3.254 1.566 2.392 1.00 0.00 C ATOM 0 H LEU A 24 -3.065 3.745 -2.258 1.00 0.00 H new ATOM 0 HA LEU A 24 -1.010 2.101 -1.177 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.961 1.419 -0.491 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.560 0.581 0.146 1.00 0.00 H new ATOM 0 HG LEU A 24 -2.041 2.911 1.178 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -4.120 4.013 2.056 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -3.980 4.129 0.286 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -5.089 2.943 1.015 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -3.297 2.211 3.269 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -4.198 1.030 2.290 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.441 0.850 2.507 1.00 0.00 H new ATOM 394 N CYS A 25 -0.970 0.294 -2.615 1.00 0.00 N ATOM 395 CA CYS A 25 0.461 0.716 -2.435 1.00 0.00 C ATOM 396 C CYS A 25 1.336 1.036 -3.662 1.00 0.00 C ATOM 397 O CYS A 25 2.408 1.575 -3.332 1.00 0.00 O ATOM 398 CB CYS A 25 1.180 -0.244 -1.378 1.00 0.00 C ATOM 399 SG CYS A 25 2.437 0.838 -0.448 1.00 0.00 S ATOM 0 H CYS A 25 -1.042 -0.694 -2.859 1.00 0.00 H new ATOM 0 HA CYS A 25 0.362 1.731 -2.051 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.455 -0.677 -0.689 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.677 -1.074 -1.881 1.00 0.00 H new ATOM 0 HG CYS A 25 1.823 1.527 0.468 1.00 0.00 H new ATOM 405 N PRO A 26 0.972 1.013 -4.897 1.00 0.00 N ATOM 406 CA PRO A 26 1.435 2.146 -5.759 1.00 0.00 C ATOM 407 C PRO A 26 0.572 3.433 -5.661 1.00 0.00 C ATOM 408 O PRO A 26 0.639 4.299 -6.550 1.00 0.00 O ATOM 409 CB PRO A 26 1.411 1.435 -7.087 1.00 0.00 C ATOM 410 CG PRO A 26 -0.031 0.826 -6.987 1.00 0.00 C ATOM 411 CD PRO A 26 -0.244 0.446 -5.506 1.00 0.00 C ATOM 0 HA PRO A 26 2.398 2.583 -5.494 1.00 0.00 H new ATOM 0 HB2 PRO A 26 1.528 2.112 -7.933 1.00 0.00 H new ATOM 0 HB3 PRO A 26 2.188 0.675 -7.176 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -0.780 1.547 -7.314 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -0.128 -0.049 -7.630 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -1.154 0.882 -5.094 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -0.314 -0.632 -5.362 1.00 0.00 H new ATOM 419 N ALA A 27 -0.173 3.661 -4.582 1.00 0.00 N ATOM 420 CA ALA A 27 -0.302 5.074 -4.104 1.00 0.00 C ATOM 421 C ALA A 27 0.902 5.443 -3.159 1.00 0.00 C ATOM 422 O ALA A 27 0.997 6.575 -2.685 1.00 0.00 O ATOM 423 CB ALA A 27 -1.716 5.222 -3.518 1.00 0.00 C ATOM 0 H ALA A 27 -0.672 2.955 -4.041 1.00 0.00 H new ATOM 0 HA ALA A 27 -0.219 5.813 -4.901 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -1.855 6.241 -3.156 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -2.454 5.008 -4.291 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -1.842 4.523 -2.692 1.00 0.00 H new ATOM 429 N CYS A 28 1.943 4.581 -2.982 1.00 0.00 N ATOM 430 CA CYS A 28 2.897 4.814 -1.863 1.00 0.00 C ATOM 431 C CYS A 28 4.019 5.884 -2.110 1.00 0.00 C ATOM 432 O CYS A 28 4.629 5.920 -3.178 1.00 0.00 O ATOM 433 CB CYS A 28 3.397 3.478 -1.279 1.00 0.00 C ATOM 434 SG CYS A 28 5.152 3.177 -1.722 1.00 0.00 S ATOM 0 H CYS A 28 2.136 3.765 -3.563 1.00 0.00 H new ATOM 0 HA CYS A 28 2.315 5.313 -1.088 1.00 0.00 H new ATOM 0 HB2 CYS A 28 3.290 3.489 -0.194 1.00 0.00 H new ATOM 0 HB3 CYS A 28 2.780 2.661 -1.652 1.00 0.00 H new ATOM 0 HG CYS A 28 5.335 1.907 -1.933 1.00 0.00 H new ATOM 440 N MET A 29 4.218 6.825 -1.183 1.00 0.00 N ATOM 441 CA MET A 29 5.508 7.551 -1.014 1.00 0.00 C ATOM 442 C MET A 29 6.321 7.112 0.251 1.00 0.00 C ATOM 443 O MET A 29 6.404 7.825 1.249 1.00 0.00 O ATOM 444 CB MET A 29 5.164 9.065 -1.115 1.00 0.00 C ATOM 445 CG MET A 29 6.320 9.976 -1.583 1.00 0.00 C ATOM 446 SD MET A 29 6.579 9.862 -3.368 1.00 0.00 S ATOM 447 CE MET A 29 7.429 11.418 -3.681 1.00 0.00 C ATOM 0 H MET A 29 3.498 7.115 -0.522 1.00 0.00 H new ATOM 0 HA MET A 29 6.218 7.294 -1.800 1.00 0.00 H new ATOM 0 HB2 MET A 29 4.327 9.185 -1.803 1.00 0.00 H new ATOM 0 HB3 MET A 29 4.825 9.409 -0.138 1.00 0.00 H new ATOM 0 HG2 MET A 29 6.102 11.009 -1.312 1.00 0.00 H new ATOM 0 HG3 MET A 29 7.237 9.697 -1.064 1.00 0.00 H new ATOM 0 HE1 MET A 29 7.659 11.499 -4.743 1.00 0.00 H new ATOM 0 HE2 MET A 29 6.789 12.249 -3.384 1.00 0.00 H new ATOM 0 HE3 MET A 29 8.354 11.449 -3.106 1.00 0.00 H new ATOM 457 N LYS A 30 6.806 5.860 0.266 1.00 0.00 N ATOM 458 CA LYS A 30 7.330 5.149 1.468 1.00 0.00 C ATOM 459 C LYS A 30 8.826 4.740 1.268 1.00 0.00 C ATOM 460 O LYS A 30 9.197 4.184 0.232 1.00 0.00 O ATOM 461 CB LYS A 30 6.380 3.974 1.882 1.00 0.00 C ATOM 462 CG LYS A 30 5.018 4.348 2.535 1.00 0.00 C ATOM 463 CD LYS A 30 3.949 4.923 1.567 1.00 0.00 C ATOM 464 CE LYS A 30 2.607 5.369 2.194 1.00 0.00 C ATOM 465 NZ LYS A 30 2.816 6.156 3.428 1.00 0.00 N ATOM 0 H LYS A 30 6.850 5.288 -0.577 1.00 0.00 H new ATOM 0 HA LYS A 30 7.331 5.829 2.320 1.00 0.00 H new ATOM 0 HB2 LYS A 30 6.174 3.378 0.993 1.00 0.00 H new ATOM 0 HB3 LYS A 30 6.922 3.332 2.577 1.00 0.00 H new ATOM 0 HG2 LYS A 30 4.608 3.459 3.014 1.00 0.00 H new ATOM 0 HG3 LYS A 30 5.201 5.079 3.322 1.00 0.00 H new ATOM 0 HD2 LYS A 30 4.384 5.779 1.051 1.00 0.00 H new ATOM 0 HD3 LYS A 30 3.736 4.169 0.810 1.00 0.00 H new ATOM 0 HE2 LYS A 30 2.048 5.965 1.472 1.00 0.00 H new ATOM 0 HE3 LYS A 30 2.001 4.491 2.420 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 1.903 6.523 3.764 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 3.236 5.548 4.160 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 3.457 6.951 3.229 1.00 0.00 H new ATOM 478 N ALA A 31 9.708 5.036 2.227 1.00 0.00 N ATOM 479 CA ALA A 31 11.158 4.717 2.103 1.00 0.00 C ATOM 480 C ALA A 31 11.819 5.300 0.812 1.00 0.00 C ATOM 481 O ALA A 31 12.550 4.672 0.046 1.00 0.00 O ATOM 482 CB ALA A 31 11.259 3.184 2.221 1.00 0.00 C ATOM 0 H ALA A 31 9.457 5.496 3.102 1.00 0.00 H new ATOM 0 HA ALA A 31 11.733 5.201 2.893 1.00 0.00 H new ATOM 0 HB1 ALA A 31 12.303 2.881 2.138 1.00 0.00 H new ATOM 0 HB2 ALA A 31 10.865 2.867 3.186 1.00 0.00 H new ATOM 0 HB3 ALA A 31 10.681 2.719 1.422 1.00 0.00 H new TER 488 ALA A 31