USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 223 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 12 CYS SG : rot 38:sc= -3.62! USER MOD Set 1.2: A 15 CYS SG : rot -40:sc= -3.94! USER MOD Set 1.3: A 26 CYS SG : rot 23:sc= -1.19! USER MOD Single : A 13 ASN : amide:sc= -0.63 K(o=-0.63,f=-2.9!) USER MOD Single : A 14 LYS NZ :NH3+ -143:sc= 0.131 (180deg=-2.11!) USER MOD Single : A 18 GLN : amide:sc= -0.186 X(o=-0.19,f=-0.3) USER MOD Single : A 19 ASN : amide:sc= -2.14 K(o=-2.1,f=-3.3!) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0232) USER MOD Single : A 28 LYS NZ :NH3+ -162:sc= -0.0168 (180deg=-0.187) USER MOD Single : A 29 CYS SG : rot 150:sc= -0.136 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 127 N ASP A 9 3.935 4.650 -0.083 1.00 13.44 N ATOM 128 CA ASP A 9 4.121 3.213 0.107 1.00 24.23 C ATOM 129 C ASP A 9 4.378 2.887 1.581 1.00 4.43 C ATOM 130 O ASP A 9 5.397 3.301 2.154 1.00 25.10 O ATOM 131 CB ASP A 9 5.331 2.760 -0.742 1.00 41.21 C ATOM 132 CG ASP A 9 5.199 3.034 -2.252 1.00 32.51 C ATOM 133 OD1 ASP A 9 5.262 4.216 -2.665 1.00 55.33 O ATOM 134 OD2 ASP A 9 5.032 2.080 -3.034 1.00 53.12 O ATOM 0 HA ASP A 9 3.217 2.689 -0.204 1.00 24.23 H new ATOM 0 HB2 ASP A 9 6.225 3.263 -0.373 1.00 41.21 H new ATOM 0 HB3 ASP A 9 5.482 1.691 -0.593 1.00 41.21 H new ATOM 139 N TRP A 10 3.434 2.171 2.184 1.00 73.12 N ATOM 140 CA TRP A 10 3.556 1.679 3.558 1.00 31.44 C ATOM 141 C TRP A 10 4.188 0.282 3.547 1.00 32.53 C ATOM 142 O TRP A 10 3.937 -0.518 2.630 1.00 64.40 O ATOM 143 CB TRP A 10 2.181 1.700 4.277 1.00 42.00 C ATOM 144 CG TRP A 10 1.034 1.049 3.533 1.00 51.21 C ATOM 145 CD1 TRP A 10 0.128 1.658 2.695 1.00 11.34 C ATOM 146 CD2 TRP A 10 0.660 -0.336 3.578 1.00 21.11 C ATOM 147 NE1 TRP A 10 -0.781 0.737 2.246 1.00 11.42 N ATOM 148 CE2 TRP A 10 -0.471 -0.491 2.767 1.00 54.20 C ATOM 149 CE3 TRP A 10 1.182 -1.457 4.225 1.00 10.15 C ATOM 150 CZ2 TRP A 10 -1.094 -1.720 2.596 1.00 41.32 C ATOM 151 CZ3 TRP A 10 0.567 -2.674 4.049 1.00 52.03 C ATOM 152 CH2 TRP A 10 -0.557 -2.800 3.240 1.00 44.50 C ATOM 0 H TRP A 10 2.556 1.913 1.733 1.00 73.12 H new ATOM 0 HA TRP A 10 4.212 2.340 4.125 1.00 31.44 H new ATOM 0 HB2 TRP A 10 2.290 1.205 5.242 1.00 42.00 H new ATOM 0 HB3 TRP A 10 1.915 2.737 4.479 1.00 42.00 H new ATOM 0 HD1 TRP A 10 0.133 2.705 2.431 1.00 11.34 H new ATOM 0 HE1 TRP A 10 -1.564 0.934 1.623 1.00 11.42 H new ATOM 0 HE3 TRP A 10 2.055 -1.370 4.854 1.00 10.15 H new ATOM 0 HZ2 TRP A 10 -1.972 -1.819 1.976 1.00 41.32 H new ATOM 0 HZ3 TRP A 10 0.963 -3.546 4.547 1.00 52.03 H new ATOM 0 HH2 TRP A 10 -1.015 -3.770 3.118 1.00 44.50 H new ATOM 163 N LEU A 11 5.036 0.026 4.552 1.00 35.12 N ATOM 164 CA LEU A 11 5.731 -1.258 4.735 1.00 13.22 C ATOM 165 C LEU A 11 4.891 -2.105 5.722 1.00 4.33 C ATOM 166 O LEU A 11 4.477 -1.592 6.759 1.00 54.54 O ATOM 167 CB LEU A 11 7.188 -0.992 5.281 1.00 35.05 C ATOM 168 CG LEU A 11 8.323 -2.009 4.883 1.00 70.30 C ATOM 169 CD1 LEU A 11 8.088 -3.423 5.438 1.00 44.31 C ATOM 170 CD2 LEU A 11 8.523 -2.037 3.357 1.00 64.23 C ATOM 0 H LEU A 11 5.262 0.713 5.271 1.00 35.12 H new ATOM 0 HA LEU A 11 5.832 -1.799 3.794 1.00 13.22 H new ATOM 0 HB2 LEU A 11 7.495 -0.001 4.946 1.00 35.05 H new ATOM 0 HB3 LEU A 11 7.136 -0.958 6.369 1.00 35.05 H new ATOM 0 HG LEU A 11 9.240 -1.648 5.349 1.00 70.30 H new ATOM 0 HD11 LEU A 11 8.904 -4.076 5.129 1.00 44.31 H new ATOM 0 HD12 LEU A 11 8.047 -3.384 6.527 1.00 44.31 H new ATOM 0 HD13 LEU A 11 7.146 -3.813 5.053 1.00 44.31 H new ATOM 0 HD21 LEU A 11 9.312 -2.746 3.106 1.00 64.23 H new ATOM 0 HD22 LEU A 11 7.594 -2.341 2.874 1.00 64.23 H new ATOM 0 HD23 LEU A 11 8.805 -1.043 3.009 1.00 64.23 H new ATOM 182 N CYS A 12 4.639 -3.380 5.392 1.00 42.21 N ATOM 183 CA CYS A 12 3.890 -4.311 6.251 1.00 53.43 C ATOM 184 C CYS A 12 4.741 -4.772 7.450 1.00 10.23 C ATOM 185 O CYS A 12 5.963 -4.610 7.465 1.00 12.13 O ATOM 186 CB CYS A 12 3.449 -5.547 5.439 1.00 11.33 C ATOM 187 SG CYS A 12 2.470 -6.730 6.402 1.00 32.33 S ATOM 0 H CYS A 12 4.951 -3.798 4.515 1.00 42.21 H new ATOM 0 HA CYS A 12 3.013 -3.783 6.626 1.00 53.43 H new ATOM 0 HB2 CYS A 12 2.865 -5.218 4.579 1.00 11.33 H new ATOM 0 HB3 CYS A 12 4.334 -6.051 5.049 1.00 11.33 H new ATOM 0 HG CYS A 12 1.680 -6.085 7.208 1.00 32.33 H new ATOM 192 N ASN A 13 4.074 -5.348 8.455 1.00 21.22 N ATOM 193 CA ASN A 13 4.730 -5.986 9.615 1.00 35.20 C ATOM 194 C ASN A 13 4.180 -7.409 9.834 1.00 22.54 C ATOM 195 O ASN A 13 4.665 -8.135 10.711 1.00 32.42 O ATOM 196 CB ASN A 13 4.611 -5.112 10.899 1.00 21.52 C ATOM 197 CG ASN A 13 3.251 -4.440 11.066 1.00 65.54 C ATOM 198 OD1 ASN A 13 3.074 -3.292 10.678 1.00 34.32 O ATOM 199 ND2 ASN A 13 2.286 -5.151 11.628 1.00 3.15 N ATOM 0 H ASN A 13 3.055 -5.388 8.492 1.00 21.22 H new ATOM 0 HA ASN A 13 5.794 -6.070 9.395 1.00 35.20 H new ATOM 0 HB2 ASN A 13 4.806 -5.736 11.771 1.00 21.52 H new ATOM 0 HB3 ASN A 13 5.384 -4.344 10.877 1.00 21.52 H new ATOM 0 HD21 ASN A 13 1.358 -4.745 11.750 1.00 3.15 H new ATOM 0 HD22 ASN A 13 2.470 -6.105 11.939 1.00 3.15 H new ATOM 206 N LYS A 14 3.155 -7.799 9.044 1.00 43.32 N ATOM 207 CA LYS A 14 2.731 -9.202 8.932 1.00 72.40 C ATOM 208 C LYS A 14 3.635 -9.929 7.917 1.00 35.20 C ATOM 209 O LYS A 14 4.492 -10.724 8.331 1.00 23.23 O ATOM 210 CB LYS A 14 1.226 -9.330 8.555 1.00 3.32 C ATOM 211 CG LYS A 14 0.246 -9.026 9.714 1.00 54.04 C ATOM 212 CD LYS A 14 -1.161 -9.620 9.470 1.00 45.33 C ATOM 213 CE LYS A 14 -2.112 -9.413 10.657 1.00 61.42 C ATOM 214 NZ LYS A 14 -2.456 -7.980 10.879 1.00 61.44 N ATOM 0 H LYS A 14 2.607 -7.154 8.474 1.00 43.32 H new ATOM 0 HA LYS A 14 2.840 -9.676 9.908 1.00 72.40 H new ATOM 0 HB2 LYS A 14 1.013 -8.652 7.728 1.00 3.32 H new ATOM 0 HB3 LYS A 14 1.040 -10.342 8.194 1.00 3.32 H new ATOM 0 HG2 LYS A 14 0.651 -9.428 10.643 1.00 54.04 H new ATOM 0 HG3 LYS A 14 0.164 -7.947 9.843 1.00 54.04 H new ATOM 0 HD2 LYS A 14 -1.594 -9.162 8.580 1.00 45.33 H new ATOM 0 HD3 LYS A 14 -1.069 -10.687 9.267 1.00 45.33 H new ATOM 0 HE2 LYS A 14 -3.028 -9.979 10.486 1.00 61.42 H new ATOM 0 HE3 LYS A 14 -1.652 -9.815 11.560 1.00 61.42 H new ATOM 0 HZ1 LYS A 14 -2.523 -7.793 11.900 1.00 61.44 H new ATOM 0 HZ2 LYS A 14 -1.717 -7.377 10.465 1.00 61.44 H new ATOM 0 HZ3 LYS A 14 -3.369 -7.768 10.428 1.00 61.44 H new ATOM 228 N CYS A 15 3.482 -9.643 6.591 1.00 60.33 N ATOM 229 CA CYS A 15 4.338 -10.269 5.570 1.00 73.45 C ATOM 230 C CYS A 15 5.684 -9.531 5.470 1.00 33.13 C ATOM 231 O CYS A 15 6.720 -10.150 5.208 1.00 74.13 O ATOM 232 CB CYS A 15 3.636 -10.278 4.212 1.00 4.43 C ATOM 233 SG CYS A 15 3.220 -8.636 3.571 1.00 44.22 S ATOM 0 H CYS A 15 2.786 -8.995 6.222 1.00 60.33 H new ATOM 0 HA CYS A 15 4.528 -11.300 5.868 1.00 73.45 H new ATOM 0 HB2 CYS A 15 4.276 -10.785 3.490 1.00 4.43 H new ATOM 0 HB3 CYS A 15 2.721 -10.865 4.294 1.00 4.43 H new ATOM 0 HG CYS A 15 2.800 -7.884 4.544 1.00 44.22 H new ATOM 238 N GLY A 16 5.643 -8.206 5.683 1.00 4.54 N ATOM 239 CA GLY A 16 6.836 -7.362 5.650 1.00 35.21 C ATOM 240 C GLY A 16 7.195 -6.880 4.252 1.00 34.55 C ATOM 241 O GLY A 16 8.354 -6.535 3.999 1.00 30.11 O ATOM 0 H GLY A 16 4.782 -7.696 5.882 1.00 4.54 H new ATOM 0 HA2 GLY A 16 6.679 -6.498 6.295 1.00 35.21 H new ATOM 0 HA3 GLY A 16 7.678 -7.919 6.062 1.00 35.21 H new ATOM 245 N VAL A 17 6.193 -6.838 3.348 1.00 34.04 N ATOM 246 CA VAL A 17 6.379 -6.365 1.961 1.00 45.32 C ATOM 247 C VAL A 17 6.185 -4.839 1.884 1.00 54.34 C ATOM 248 O VAL A 17 5.762 -4.199 2.845 1.00 13.44 O ATOM 249 CB VAL A 17 5.386 -7.073 0.947 1.00 73.33 C ATOM 250 CG1 VAL A 17 5.477 -8.609 1.062 1.00 64.50 C ATOM 251 CG2 VAL A 17 3.921 -6.588 1.119 1.00 21.53 C ATOM 0 H VAL A 17 5.238 -7.129 3.558 1.00 34.04 H new ATOM 0 HA VAL A 17 7.397 -6.625 1.672 1.00 45.32 H new ATOM 0 HB VAL A 17 5.700 -6.785 -0.056 1.00 73.33 H new ATOM 0 HG11 VAL A 17 4.786 -9.068 0.356 1.00 64.50 H new ATOM 0 HG12 VAL A 17 6.494 -8.931 0.836 1.00 64.50 H new ATOM 0 HG13 VAL A 17 5.216 -8.914 2.075 1.00 64.50 H new ATOM 0 HG21 VAL A 17 3.281 -7.102 0.402 1.00 21.53 H new ATOM 0 HG22 VAL A 17 3.582 -6.807 2.131 1.00 21.53 H new ATOM 0 HG23 VAL A 17 3.871 -5.513 0.944 1.00 21.53 H new ATOM 261 N GLN A 18 6.505 -4.268 0.727 1.00 42.33 N ATOM 262 CA GLN A 18 6.147 -2.883 0.395 1.00 54.23 C ATOM 263 C GLN A 18 4.955 -2.923 -0.564 1.00 13.13 C ATOM 264 O GLN A 18 5.054 -3.537 -1.632 1.00 32.41 O ATOM 265 CB GLN A 18 7.346 -2.155 -0.267 1.00 75.23 C ATOM 266 CG GLN A 18 7.081 -0.681 -0.632 1.00 12.32 C ATOM 267 CD GLN A 18 8.213 -0.034 -1.428 1.00 34.22 C ATOM 268 OE1 GLN A 18 9.373 -0.414 -1.293 1.00 11.21 O ATOM 269 NE2 GLN A 18 7.884 0.926 -2.281 1.00 2.53 N ATOM 0 H GLN A 18 7.020 -4.748 -0.011 1.00 42.33 H new ATOM 0 HA GLN A 18 5.887 -2.336 1.301 1.00 54.23 H new ATOM 0 HB2 GLN A 18 8.200 -2.200 0.409 1.00 75.23 H new ATOM 0 HB3 GLN A 18 7.627 -2.695 -1.171 1.00 75.23 H new ATOM 0 HG2 GLN A 18 6.160 -0.619 -1.211 1.00 12.32 H new ATOM 0 HG3 GLN A 18 6.921 -0.112 0.284 1.00 12.32 H new ATOM 0 HE21 GLN A 18 6.911 1.218 -2.369 1.00 2.53 H new ATOM 0 HE22 GLN A 18 8.604 1.372 -2.849 1.00 2.53 H new ATOM 278 N ASN A 19 3.816 -2.317 -0.170 1.00 73.34 N ATOM 279 CA ASN A 19 2.665 -2.149 -1.081 1.00 13.44 C ATOM 280 C ASN A 19 2.999 -1.055 -2.120 1.00 4.45 C ATOM 281 O ASN A 19 3.891 -0.237 -1.891 1.00 23.35 O ATOM 282 CB ASN A 19 1.343 -1.827 -0.291 1.00 14.42 C ATOM 283 CG ASN A 19 0.812 -0.394 -0.488 1.00 74.33 C ATOM 284 OD1 ASN A 19 -0.095 -0.148 -1.287 1.00 74.13 O ATOM 285 ND2 ASN A 19 1.417 0.555 0.203 1.00 71.15 N ATOM 0 H ASN A 19 3.669 -1.938 0.766 1.00 73.34 H new ATOM 0 HA ASN A 19 2.483 -3.087 -1.605 1.00 13.44 H new ATOM 0 HB2 ASN A 19 0.571 -2.532 -0.598 1.00 14.42 H new ATOM 0 HB3 ASN A 19 1.521 -1.992 0.772 1.00 14.42 H new ATOM 0 HD21 ASN A 19 1.138 1.529 0.085 1.00 71.15 H new ATOM 0 HD22 ASN A 19 2.163 0.314 0.855 1.00 71.15 H new ATOM 292 N PHE A 20 2.237 -1.012 -3.221 1.00 35.24 N ATOM 293 CA PHE A 20 2.466 -0.071 -4.341 1.00 41.34 C ATOM 294 C PHE A 20 1.737 1.290 -4.095 1.00 54.20 C ATOM 295 O PHE A 20 1.272 1.925 -5.030 1.00 54.33 O ATOM 296 CB PHE A 20 2.005 -0.762 -5.656 1.00 71.35 C ATOM 297 CG PHE A 20 2.388 -0.012 -6.928 1.00 51.25 C ATOM 298 CD1 PHE A 20 3.725 0.287 -7.182 1.00 44.01 C ATOM 299 CD2 PHE A 20 1.420 0.428 -7.831 1.00 34.31 C ATOM 300 CE1 PHE A 20 4.082 0.991 -8.311 1.00 72.41 C ATOM 301 CE2 PHE A 20 1.780 1.132 -8.957 1.00 24.01 C ATOM 302 CZ PHE A 20 3.109 1.416 -9.197 1.00 34.42 C ATOM 0 H PHE A 20 1.438 -1.630 -3.367 1.00 35.24 H new ATOM 0 HA PHE A 20 3.526 0.171 -4.420 1.00 41.34 H new ATOM 0 HB2 PHE A 20 2.434 -1.763 -5.696 1.00 71.35 H new ATOM 0 HB3 PHE A 20 0.922 -0.880 -5.630 1.00 71.35 H new ATOM 0 HD1 PHE A 20 4.487 -0.036 -6.488 1.00 44.01 H new ATOM 0 HD2 PHE A 20 0.378 0.214 -7.644 1.00 34.31 H new ATOM 0 HE1 PHE A 20 5.122 1.211 -8.504 1.00 72.41 H new ATOM 0 HE2 PHE A 20 1.023 1.462 -9.653 1.00 24.01 H new ATOM 0 HZ PHE A 20 3.390 1.972 -10.079 1.00 34.42 H new ATOM 312 N LYS A 21 1.695 1.732 -2.810 1.00 13.23 N ATOM 313 CA LYS A 21 0.978 2.942 -2.281 1.00 35.35 C ATOM 314 C LYS A 21 -0.498 3.111 -2.762 1.00 73.15 C ATOM 315 O LYS A 21 -1.129 4.131 -2.464 1.00 21.55 O ATOM 316 CB LYS A 21 1.807 4.233 -2.561 1.00 62.31 C ATOM 317 CG LYS A 21 1.768 4.752 -4.005 1.00 31.25 C ATOM 318 CD LYS A 21 2.414 6.145 -4.169 1.00 34.33 C ATOM 319 CE LYS A 21 2.307 6.673 -5.605 1.00 25.25 C ATOM 320 NZ LYS A 21 2.996 7.975 -5.775 1.00 43.43 N ATOM 0 H LYS A 21 2.185 1.232 -2.068 1.00 13.23 H new ATOM 0 HA LYS A 21 0.897 2.775 -1.207 1.00 35.35 H new ATOM 0 HB2 LYS A 21 1.448 5.023 -1.901 1.00 62.31 H new ATOM 0 HB3 LYS A 21 2.846 4.041 -2.292 1.00 62.31 H new ATOM 0 HG2 LYS A 21 2.282 4.042 -4.653 1.00 31.25 H new ATOM 0 HG3 LYS A 21 0.732 4.798 -4.340 1.00 31.25 H new ATOM 0 HD2 LYS A 21 1.933 6.848 -3.489 1.00 34.33 H new ATOM 0 HD3 LYS A 21 3.464 6.092 -3.881 1.00 34.33 H new ATOM 0 HE2 LYS A 21 2.737 5.944 -6.292 1.00 25.25 H new ATOM 0 HE3 LYS A 21 1.256 6.782 -5.873 1.00 25.25 H new ATOM 0 HZ1 LYS A 21 2.898 8.294 -6.760 1.00 43.43 H new ATOM 0 HZ2 LYS A 21 2.570 8.679 -5.139 1.00 43.43 H new ATOM 0 HZ3 LYS A 21 4.004 7.867 -5.545 1.00 43.43 H new ATOM 334 N ARG A 22 -1.045 2.107 -3.468 1.00 34.25 N ATOM 335 CA ARG A 22 -2.388 2.169 -4.079 1.00 73.53 C ATOM 336 C ARG A 22 -3.350 1.200 -3.380 1.00 52.43 C ATOM 337 O ARG A 22 -4.564 1.288 -3.559 1.00 20.23 O ATOM 338 CB ARG A 22 -2.309 1.839 -5.600 1.00 72.43 C ATOM 339 CG ARG A 22 -1.416 2.788 -6.442 1.00 71.32 C ATOM 340 CD ARG A 22 -1.829 4.265 -6.329 1.00 64.24 C ATOM 341 NE ARG A 22 -3.190 4.509 -6.834 1.00 11.34 N ATOM 342 CZ ARG A 22 -3.937 5.595 -6.552 1.00 21.31 C ATOM 343 NH1 ARG A 22 -3.476 6.557 -5.754 1.00 33.22 N ATOM 344 NH2 ARG A 22 -5.134 5.716 -7.090 1.00 33.42 N ATOM 0 H ARG A 22 -0.566 1.222 -3.633 1.00 34.25 H new ATOM 0 HA ARG A 22 -2.769 3.183 -3.957 1.00 73.53 H new ATOM 0 HB2 ARG A 22 -1.937 0.821 -5.715 1.00 72.43 H new ATOM 0 HB3 ARG A 22 -3.318 1.858 -6.011 1.00 72.43 H new ATOM 0 HG2 ARG A 22 -0.380 2.681 -6.121 1.00 71.32 H new ATOM 0 HG3 ARG A 22 -1.459 2.484 -7.488 1.00 71.32 H new ATOM 0 HD2 ARG A 22 -1.770 4.577 -5.286 1.00 64.24 H new ATOM 0 HD3 ARG A 22 -1.122 4.880 -6.886 1.00 64.24 H new ATOM 0 HE ARG A 22 -3.599 3.802 -7.444 1.00 11.34 H new ATOM 0 HH11 ARG A 22 -2.544 6.478 -5.346 1.00 33.22 H new ATOM 0 HH12 ARG A 22 -4.055 7.372 -5.551 1.00 33.22 H new ATOM 0 HH21 ARG A 22 -5.488 4.991 -7.714 1.00 33.42 H new ATOM 0 HH22 ARG A 22 -5.706 6.534 -6.882 1.00 33.42 H new ATOM 358 N ARG A 23 -2.787 0.275 -2.591 1.00 12.31 N ATOM 359 CA ARG A 23 -3.543 -0.768 -1.899 1.00 73.54 C ATOM 360 C ARG A 23 -3.716 -0.374 -0.428 1.00 53.15 C ATOM 361 O ARG A 23 -2.764 0.100 0.203 1.00 4.30 O ATOM 362 CB ARG A 23 -2.821 -2.138 -1.988 1.00 50.33 C ATOM 363 CG ARG A 23 -2.546 -2.684 -3.413 1.00 75.13 C ATOM 364 CD ARG A 23 -1.244 -2.168 -4.045 1.00 72.55 C ATOM 365 NE ARG A 23 -1.070 -2.692 -5.419 1.00 50.54 N ATOM 366 CZ ARG A 23 -0.172 -3.622 -5.799 1.00 55.14 C ATOM 367 NH1 ARG A 23 0.665 -4.174 -4.919 1.00 4.52 N ATOM 368 NH2 ARG A 23 -0.118 -3.993 -7.062 1.00 11.13 N ATOM 0 H ARG A 23 -1.783 0.233 -2.416 1.00 12.31 H new ATOM 0 HA ARG A 23 -4.517 -0.866 -2.379 1.00 73.54 H new ATOM 0 HB2 ARG A 23 -1.869 -2.056 -1.464 1.00 50.33 H new ATOM 0 HB3 ARG A 23 -3.418 -2.874 -1.450 1.00 50.33 H new ATOM 0 HG2 ARG A 23 -2.510 -3.773 -3.372 1.00 75.13 H new ATOM 0 HG3 ARG A 23 -3.382 -2.417 -4.060 1.00 75.13 H new ATOM 0 HD2 ARG A 23 -1.255 -1.078 -4.067 1.00 72.55 H new ATOM 0 HD3 ARG A 23 -0.395 -2.466 -3.429 1.00 72.55 H new ATOM 0 HE ARG A 23 -1.684 -2.316 -6.141 1.00 50.54 H new ATOM 0 HH11 ARG A 23 0.632 -3.894 -3.939 1.00 4.52 H new ATOM 0 HH12 ARG A 23 1.338 -4.876 -5.226 1.00 4.52 H new ATOM 0 HH21 ARG A 23 -0.753 -3.577 -7.743 1.00 11.13 H new ATOM 0 HH22 ARG A 23 0.559 -4.696 -7.358 1.00 11.13 H new ATOM 382 N GLU A 24 -4.927 -0.561 0.104 1.00 64.41 N ATOM 383 CA GLU A 24 -5.224 -0.315 1.528 1.00 24.45 C ATOM 384 C GLU A 24 -4.782 -1.531 2.370 1.00 2.43 C ATOM 385 O GLU A 24 -4.556 -1.418 3.572 1.00 31.12 O ATOM 386 CB GLU A 24 -6.741 -0.038 1.752 1.00 3.23 C ATOM 387 CG GLU A 24 -7.381 1.049 0.838 1.00 11.32 C ATOM 388 CD GLU A 24 -7.891 0.507 -0.513 1.00 42.32 C ATOM 389 OE1 GLU A 24 -9.048 0.041 -0.575 1.00 63.41 O ATOM 390 OE2 GLU A 24 -7.131 0.511 -1.505 1.00 52.12 O ATOM 0 H GLU A 24 -5.730 -0.886 -0.434 1.00 64.41 H new ATOM 0 HA GLU A 24 -4.671 0.570 1.842 1.00 24.45 H new ATOM 0 HB2 GLU A 24 -7.285 -0.971 1.608 1.00 3.23 H new ATOM 0 HB3 GLU A 24 -6.886 0.258 2.791 1.00 3.23 H new ATOM 0 HG2 GLU A 24 -8.212 1.513 1.369 1.00 11.32 H new ATOM 0 HG3 GLU A 24 -6.645 1.831 0.650 1.00 11.32 H new ATOM 397 N LYS A 25 -4.700 -2.699 1.705 1.00 34.01 N ATOM 398 CA LYS A 25 -4.206 -3.959 2.286 1.00 63.25 C ATOM 399 C LYS A 25 -3.021 -4.471 1.467 1.00 73.20 C ATOM 400 O LYS A 25 -2.844 -4.068 0.321 1.00 61.33 O ATOM 401 CB LYS A 25 -5.316 -5.035 2.296 1.00 52.13 C ATOM 402 CG LYS A 25 -6.566 -4.656 3.119 1.00 71.43 C ATOM 403 CD LYS A 25 -7.631 -5.769 3.134 1.00 61.31 C ATOM 404 CE LYS A 25 -8.062 -6.196 1.718 1.00 75.33 C ATOM 405 NZ LYS A 25 -8.590 -5.056 0.925 1.00 5.13 N ATOM 0 H LYS A 25 -4.981 -2.794 0.729 1.00 34.01 H new ATOM 0 HA LYS A 25 -3.897 -3.764 3.313 1.00 63.25 H new ATOM 0 HB2 LYS A 25 -5.620 -5.235 1.269 1.00 52.13 H new ATOM 0 HB3 LYS A 25 -4.902 -5.962 2.693 1.00 52.13 H new ATOM 0 HG2 LYS A 25 -6.267 -4.432 4.143 1.00 71.43 H new ATOM 0 HG3 LYS A 25 -7.004 -3.746 2.708 1.00 71.43 H new ATOM 0 HD2 LYS A 25 -7.239 -6.635 3.667 1.00 61.31 H new ATOM 0 HD3 LYS A 25 -8.505 -5.423 3.687 1.00 61.31 H new ATOM 0 HE2 LYS A 25 -7.211 -6.635 1.198 1.00 75.33 H new ATOM 0 HE3 LYS A 25 -8.825 -6.971 1.790 1.00 75.33 H new ATOM 0 HZ1 LYS A 25 -8.961 -5.406 0.019 1.00 5.13 H new ATOM 0 HZ2 LYS A 25 -9.353 -4.589 1.455 1.00 5.13 H new ATOM 0 HZ3 LYS A 25 -7.825 -4.374 0.746 1.00 5.13 H new ATOM 419 N CYS A 26 -2.213 -5.373 2.052 1.00 3.42 N ATOM 420 CA CYS A 26 -1.093 -6.012 1.330 1.00 71.22 C ATOM 421 C CYS A 26 -1.621 -6.835 0.140 1.00 25.51 C ATOM 422 O CYS A 26 -2.693 -7.449 0.231 1.00 11.31 O ATOM 423 CB CYS A 26 -0.263 -6.894 2.277 1.00 34.23 C ATOM 424 SG CYS A 26 0.937 -5.964 3.268 1.00 12.25 S ATOM 0 H CYS A 26 -2.313 -5.677 3.021 1.00 3.42 H new ATOM 0 HA CYS A 26 -0.442 -5.227 0.945 1.00 71.22 H new ATOM 0 HB2 CYS A 26 -0.937 -7.429 2.946 1.00 34.23 H new ATOM 0 HB3 CYS A 26 0.267 -7.645 1.690 1.00 34.23 H new ATOM 0 HG CYS A 26 0.554 -4.726 3.364 1.00 12.25 H new ATOM 429 N PHE A 27 -0.830 -6.870 -0.946 1.00 65.52 N ATOM 430 CA PHE A 27 -1.241 -7.453 -2.243 1.00 11.25 C ATOM 431 C PHE A 27 -1.459 -8.982 -2.157 1.00 51.02 C ATOM 432 O PHE A 27 -2.091 -9.568 -3.041 1.00 3.34 O ATOM 433 CB PHE A 27 -0.206 -7.095 -3.352 1.00 45.20 C ATOM 434 CG PHE A 27 1.130 -7.848 -3.297 1.00 42.22 C ATOM 435 CD1 PHE A 27 2.013 -7.673 -2.229 1.00 71.50 C ATOM 436 CD2 PHE A 27 1.501 -8.718 -4.326 1.00 13.00 C ATOM 437 CE1 PHE A 27 3.219 -8.340 -2.198 1.00 61.24 C ATOM 438 CE2 PHE A 27 2.707 -9.380 -4.290 1.00 45.41 C ATOM 439 CZ PHE A 27 3.564 -9.193 -3.228 1.00 41.33 C ATOM 0 H PHE A 27 0.118 -6.494 -0.953 1.00 65.52 H new ATOM 0 HA PHE A 27 -2.203 -7.015 -2.508 1.00 11.25 H new ATOM 0 HB2 PHE A 27 -0.665 -7.281 -4.323 1.00 45.20 H new ATOM 0 HB3 PHE A 27 0.000 -6.026 -3.297 1.00 45.20 H new ATOM 0 HD1 PHE A 27 1.748 -7.009 -1.420 1.00 71.50 H new ATOM 0 HD2 PHE A 27 0.833 -8.873 -5.160 1.00 13.00 H new ATOM 0 HE1 PHE A 27 3.894 -8.195 -1.368 1.00 61.24 H new ATOM 0 HE2 PHE A 27 2.981 -10.046 -5.095 1.00 45.41 H new ATOM 0 HZ PHE A 27 4.509 -9.715 -3.201 1.00 41.33 H new ATOM 449 N LYS A 28 -0.951 -9.617 -1.079 1.00 44.13 N ATOM 450 CA LYS A 28 -1.110 -11.065 -0.868 1.00 4.00 C ATOM 451 C LYS A 28 -1.524 -11.386 0.579 1.00 72.22 C ATOM 452 O LYS A 28 -2.358 -12.268 0.796 1.00 2.55 O ATOM 453 CB LYS A 28 0.180 -11.830 -1.312 1.00 73.50 C ATOM 454 CG LYS A 28 1.537 -11.346 -0.718 1.00 43.52 C ATOM 455 CD LYS A 28 1.827 -11.834 0.727 1.00 71.12 C ATOM 456 CE LYS A 28 3.326 -11.906 1.042 1.00 62.34 C ATOM 457 NZ LYS A 28 4.011 -12.981 0.262 1.00 30.22 N ATOM 0 H LYS A 28 -0.427 -9.145 -0.342 1.00 44.13 H new ATOM 0 HA LYS A 28 -1.926 -11.417 -1.499 1.00 4.00 H new ATOM 0 HB2 LYS A 28 0.054 -12.882 -1.054 1.00 73.50 H new ATOM 0 HB3 LYS A 28 0.248 -11.774 -2.398 1.00 73.50 H new ATOM 0 HG2 LYS A 28 2.343 -11.684 -1.369 1.00 43.52 H new ATOM 0 HG3 LYS A 28 1.554 -10.256 -0.729 1.00 43.52 H new ATOM 0 HD2 LYS A 28 1.344 -11.162 1.436 1.00 71.12 H new ATOM 0 HD3 LYS A 28 1.383 -12.819 0.868 1.00 71.12 H new ATOM 0 HE2 LYS A 28 3.790 -10.945 0.819 1.00 62.34 H new ATOM 0 HE3 LYS A 28 3.464 -12.087 2.108 1.00 62.34 H new ATOM 0 HZ1 LYS A 28 4.924 -13.204 0.707 1.00 30.22 H new ATOM 0 HZ2 LYS A 28 3.415 -13.833 0.248 1.00 30.22 H new ATOM 0 HZ3 LYS A 28 4.171 -12.655 -0.712 1.00 30.22 H new ATOM 471 N CYS A 29 -0.932 -10.670 1.563 1.00 31.22 N ATOM 472 CA CYS A 29 -1.165 -10.935 2.985 1.00 53.02 C ATOM 473 C CYS A 29 -2.535 -10.396 3.444 1.00 51.45 C ATOM 474 O CYS A 29 -3.121 -10.909 4.403 1.00 60.14 O ATOM 475 CB CYS A 29 -0.017 -10.299 3.764 1.00 25.34 C ATOM 476 SG CYS A 29 -0.063 -10.556 5.563 1.00 40.30 S ATOM 0 H CYS A 29 -0.286 -9.900 1.387 1.00 31.22 H new ATOM 0 HA CYS A 29 -1.191 -12.009 3.169 1.00 53.02 H new ATOM 0 HB2 CYS A 29 0.924 -10.695 3.381 1.00 25.34 H new ATOM 0 HB3 CYS A 29 -0.016 -9.227 3.567 1.00 25.34 H new ATOM 0 HG CYS A 29 1.150 -10.573 6.030 1.00 40.30 H new ATOM 481 N GLY A 30 -3.027 -9.355 2.742 1.00 42.41 N ATOM 482 CA GLY A 30 -4.362 -8.803 2.982 1.00 3.34 C ATOM 483 C GLY A 30 -4.500 -8.098 4.328 1.00 13.24 C ATOM 484 O GLY A 30 -5.616 -7.961 4.844 1.00 20.34 O ATOM 0 H GLY A 30 -2.510 -8.882 2.001 1.00 42.41 H new ATOM 0 HA2 GLY A 30 -4.603 -8.098 2.186 1.00 3.34 H new ATOM 0 HA3 GLY A 30 -5.094 -9.609 2.927 1.00 3.34 H new ATOM 488 N VAL A 31 -3.363 -7.655 4.902 1.00 34.13 N ATOM 489 CA VAL A 31 -3.358 -6.893 6.158 1.00 50.30 C ATOM 490 C VAL A 31 -3.701 -5.420 5.875 1.00 5.51 C ATOM 491 O VAL A 31 -3.041 -4.792 5.040 1.00 73.31 O ATOM 492 CB VAL A 31 -1.988 -6.998 6.935 1.00 31.34 C ATOM 493 CG1 VAL A 31 -0.784 -6.658 6.047 1.00 4.24 C ATOM 494 CG2 VAL A 31 -1.983 -6.108 8.206 1.00 5.10 C ATOM 0 H VAL A 31 -2.435 -7.815 4.510 1.00 34.13 H new ATOM 0 HA VAL A 31 -4.117 -7.333 6.805 1.00 50.30 H new ATOM 0 HB VAL A 31 -1.891 -8.040 7.240 1.00 31.34 H new ATOM 0 HG11 VAL A 31 0.133 -6.745 6.629 1.00 4.24 H new ATOM 0 HG12 VAL A 31 -0.747 -7.349 5.205 1.00 4.24 H new ATOM 0 HG13 VAL A 31 -0.882 -5.638 5.676 1.00 4.24 H new ATOM 0 HG21 VAL A 31 -1.024 -6.206 8.715 1.00 5.10 H new ATOM 0 HG22 VAL A 31 -2.138 -5.067 7.922 1.00 5.10 H new ATOM 0 HG23 VAL A 31 -2.783 -6.425 8.875 1.00 5.10 H new ATOM 504 N PRO A 32 -4.767 -4.858 6.531 1.00 14.52 N ATOM 505 CA PRO A 32 -5.079 -3.421 6.442 1.00 74.34 C ATOM 506 C PRO A 32 -3.897 -2.542 6.917 1.00 42.14 C ATOM 507 O PRO A 32 -3.160 -2.909 7.847 1.00 64.52 O ATOM 508 CB PRO A 32 -6.332 -3.258 7.350 1.00 4.43 C ATOM 509 CG PRO A 32 -6.354 -4.487 8.214 1.00 21.32 C ATOM 510 CD PRO A 32 -5.761 -5.584 7.366 1.00 75.34 C ATOM 0 HA PRO A 32 -5.262 -3.095 5.418 1.00 74.34 H new ATOM 0 HB2 PRO A 32 -6.266 -2.353 7.954 1.00 4.43 H new ATOM 0 HB3 PRO A 32 -7.242 -3.178 6.755 1.00 4.43 H new ATOM 0 HG2 PRO A 32 -5.774 -4.337 9.125 1.00 21.32 H new ATOM 0 HG3 PRO A 32 -7.371 -4.734 8.521 1.00 21.32 H new ATOM 0 HD2 PRO A 32 -5.290 -6.356 7.975 1.00 75.34 H new ATOM 0 HD3 PRO A 32 -6.518 -6.077 6.756 1.00 75.34 H new ATOM 518 N LYS A 33 -3.757 -1.379 6.265 1.00 11.23 N ATOM 519 CA LYS A 33 -2.695 -0.396 6.531 1.00 25.03 C ATOM 520 C LYS A 33 -2.687 0.051 8.004 1.00 62.33 C ATOM 521 O LYS A 33 -1.632 0.379 8.548 1.00 63.44 O ATOM 522 CB LYS A 33 -2.880 0.846 5.629 1.00 54.00 C ATOM 523 CG LYS A 33 -1.780 1.928 5.802 1.00 61.45 C ATOM 524 CD LYS A 33 -2.119 3.250 5.097 1.00 23.04 C ATOM 525 CE LYS A 33 -3.321 3.977 5.732 1.00 44.13 C ATOM 526 NZ LYS A 33 -3.579 5.281 5.065 1.00 62.43 N ATOM 0 H LYS A 33 -4.392 -1.088 5.522 1.00 11.23 H new ATOM 0 HA LYS A 33 -1.743 -0.880 6.312 1.00 25.03 H new ATOM 0 HB2 LYS A 33 -2.898 0.525 4.587 1.00 54.00 H new ATOM 0 HB3 LYS A 33 -3.851 1.294 5.841 1.00 54.00 H new ATOM 0 HG2 LYS A 33 -1.630 2.118 6.865 1.00 61.45 H new ATOM 0 HG3 LYS A 33 -0.838 1.545 5.410 1.00 61.45 H new ATOM 0 HD2 LYS A 33 -1.248 3.905 5.126 1.00 23.04 H new ATOM 0 HD3 LYS A 33 -2.334 3.051 4.047 1.00 23.04 H new ATOM 0 HE2 LYS A 33 -4.208 3.348 5.660 1.00 44.13 H new ATOM 0 HE3 LYS A 33 -3.131 4.140 6.793 1.00 44.13 H new ATOM 0 HZ1 LYS A 33 -4.393 5.746 5.515 1.00 62.43 H new ATOM 0 HZ2 LYS A 33 -2.740 5.889 5.155 1.00 62.43 H new ATOM 0 HZ3 LYS A 33 -3.784 5.121 4.058 1.00 62.43 H new ATOM 540 N SER A 34 -3.886 0.058 8.625 1.00 31.23 N ATOM 541 CA SER A 34 -4.080 0.436 10.027 1.00 64.05 C ATOM 542 C SER A 34 -3.194 -0.414 10.968 1.00 55.11 C ATOM 543 O SER A 34 -2.630 0.102 11.942 1.00 25.51 O ATOM 544 CB SER A 34 -5.570 0.269 10.394 1.00 10.25 C ATOM 545 OG SER A 34 -5.844 0.686 11.721 1.00 40.55 O ATOM 0 H SER A 34 -4.752 -0.203 8.154 1.00 31.23 H new ATOM 0 HA SER A 34 -3.784 1.477 10.153 1.00 64.05 H new ATOM 0 HB2 SER A 34 -6.180 0.847 9.700 1.00 10.25 H new ATOM 0 HB3 SER A 34 -5.857 -0.776 10.277 1.00 10.25 H new ATOM 0 HG SER A 34 -6.798 0.565 11.912 1.00 40.55 H new ATOM 551 N GLU A 35 -3.066 -1.719 10.637 1.00 11.34 N ATOM 552 CA GLU A 35 -2.249 -2.680 11.409 1.00 55.51 C ATOM 553 C GLU A 35 -0.798 -2.709 10.888 1.00 64.50 C ATOM 554 O GLU A 35 0.096 -3.219 11.566 1.00 33.31 O ATOM 555 CB GLU A 35 -2.871 -4.097 11.324 1.00 34.55 C ATOM 556 CG GLU A 35 -4.379 -4.143 11.620 1.00 72.14 C ATOM 557 CD GLU A 35 -4.957 -5.566 11.619 1.00 5.32 C ATOM 558 OE1 GLU A 35 -4.697 -6.320 10.659 1.00 13.44 O ATOM 559 OE2 GLU A 35 -5.661 -5.941 12.579 1.00 52.22 O ATOM 0 H GLU A 35 -3.526 -2.134 9.827 1.00 11.34 H new ATOM 0 HA GLU A 35 -2.234 -2.358 12.450 1.00 55.51 H new ATOM 0 HB2 GLU A 35 -2.696 -4.499 10.326 1.00 34.55 H new ATOM 0 HB3 GLU A 35 -2.354 -4.751 12.026 1.00 34.55 H new ATOM 0 HG2 GLU A 35 -4.565 -3.684 12.591 1.00 72.14 H new ATOM 0 HG3 GLU A 35 -4.906 -3.544 10.877 1.00 72.14 H new ATOM 566 N ALA A 36 -0.593 -2.161 9.677 1.00 11.24 N ATOM 567 CA ALA A 36 0.725 -2.090 9.015 1.00 43.32 C ATOM 568 C ALA A 36 1.455 -0.779 9.350 1.00 22.05 C ATOM 569 O ALA A 36 0.931 0.060 10.093 1.00 31.54 O ATOM 570 CB ALA A 36 0.562 -2.231 7.496 1.00 43.32 C ATOM 0 H ALA A 36 -1.345 -1.750 9.123 1.00 11.24 H new ATOM 0 HA ALA A 36 1.331 -2.915 9.390 1.00 43.32 H new ATOM 0 HB1 ALA A 36 1.540 -2.177 7.019 1.00 43.32 H new ATOM 0 HB2 ALA A 36 0.099 -3.191 7.267 1.00 43.32 H new ATOM 0 HB3 ALA A 36 -0.069 -1.425 7.121 1.00 43.32 H new