USER MOD reduce.3.24.130724 H: found=0, std=0, add=231, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 178 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 17 GLN : amide:sc= -2.67 K(o=-4.5,f=-0.14) USER MOD Set 1.2: A 21 ASN : amide:sc= -1.87 K(o=-4.5,f=-0.14) USER MOD Single : A 13 ASN : amide:sc= -1.37 X(o=-1.4,f=-1) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=-0.041) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 38 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 127 N PRO A 7 -0.478 9.913 -0.202 1.00 35.34 N ATOM 128 CA PRO A 7 -0.567 8.705 0.624 1.00 22.33 C ATOM 129 C PRO A 7 0.725 7.894 0.606 1.00 52.02 C ATOM 130 O PRO A 7 1.639 8.154 -0.176 1.00 54.01 O ATOM 131 CB PRO A 7 -1.704 7.913 -0.025 1.00 40.13 C ATOM 132 CG PRO A 7 -1.729 8.377 -1.441 1.00 14.45 C ATOM 133 CD PRO A 7 -1.316 9.821 -1.410 1.00 64.34 C ATOM 0 HA PRO A 7 -0.740 8.942 1.674 1.00 22.33 H new ATOM 0 HB2 PRO A 7 -1.524 6.840 0.037 1.00 40.13 H new ATOM 0 HB3 PRO A 7 -2.655 8.106 0.472 1.00 40.13 H new ATOM 0 HG2 PRO A 7 -1.048 7.789 -2.056 1.00 14.45 H new ATOM 0 HG3 PRO A 7 -2.724 8.265 -1.871 1.00 14.45 H new ATOM 0 HD2 PRO A 7 -0.761 10.099 -2.306 1.00 64.34 H new ATOM 0 HD3 PRO A 7 -2.179 10.484 -1.351 1.00 64.34 H new ATOM 138 N PRO A 8 0.804 6.885 1.487 1.00 41.20 N ATOM 139 CA PRO A 8 1.979 6.014 1.592 1.00 44.43 C ATOM 140 C PRO A 8 2.129 5.099 0.381 1.00 63.05 C ATOM 141 O PRO A 8 3.210 4.995 -0.201 1.00 34.54 O ATOM 142 CB PRO A 8 1.701 5.193 2.853 1.00 53.15 C ATOM 143 CG PRO A 8 0.216 5.191 2.984 1.00 73.14 C ATOM 144 CD PRO A 8 -0.248 6.517 2.450 1.00 34.02 C ATOM 0 HA PRO A 8 2.907 6.583 1.636 1.00 44.43 H new ATOM 0 HB2 PRO A 8 2.092 4.180 2.760 1.00 53.15 H new ATOM 0 HB3 PRO A 8 2.175 5.638 3.728 1.00 53.15 H new ATOM 0 HG2 PRO A 8 -0.224 4.368 2.421 1.00 73.14 H new ATOM 0 HG3 PRO A 8 -0.084 5.062 4.024 1.00 73.14 H new ATOM 0 HD2 PRO A 8 -1.223 6.437 1.969 1.00 34.02 H new ATOM 0 HD3 PRO A 8 -0.344 7.258 3.243 1.00 34.02 H new ATOM 149 N CYS A 9 1.041 4.436 0.007 1.00 53.23 N ATOM 150 CA CYS A 9 1.052 3.529 -1.134 1.00 54.30 C ATOM 151 C CYS A 9 1.573 4.232 -2.384 1.00 44.24 C ATOM 152 O CYS A 9 2.105 3.593 -3.291 1.00 35.31 O ATOM 153 CB CYS A 9 -0.355 2.983 -1.392 1.00 60.45 C ATOM 154 SG CYS A 9 -0.416 1.183 -1.665 1.00 22.12 S ATOM 0 H CYS A 9 0.139 4.510 0.478 1.00 53.23 H new ATOM 0 HA CYS A 9 1.720 2.700 -0.900 1.00 54.30 H new ATOM 0 HB2 CYS A 9 -0.991 3.233 -0.543 1.00 60.45 H new ATOM 0 HB3 CYS A 9 -0.774 3.486 -2.263 1.00 60.45 H new ATOM 158 N GLU A 10 1.418 5.551 -2.423 1.00 24.34 N ATOM 159 CA GLU A 10 1.874 6.341 -3.561 1.00 32.41 C ATOM 160 C GLU A 10 3.372 6.616 -3.468 1.00 33.42 C ATOM 161 O GLU A 10 4.130 6.291 -4.382 1.00 24.24 O ATOM 162 CB GLU A 10 1.106 7.662 -3.633 1.00 64.00 C ATOM 163 CG GLU A 10 -0.169 7.583 -4.456 1.00 35.21 C ATOM 164 CD GLU A 10 0.095 7.222 -5.905 1.00 63.35 C ATOM 165 OE1 GLU A 10 0.885 7.933 -6.559 1.00 43.40 O ATOM 166 OE2 GLU A 10 -0.488 6.228 -6.385 1.00 73.03 O ATOM 0 H GLU A 10 0.980 6.096 -1.680 1.00 24.34 H new ATOM 0 HA GLU A 10 1.683 5.767 -4.468 1.00 32.41 H new ATOM 0 HB2 GLU A 10 0.856 7.982 -2.622 1.00 64.00 H new ATOM 0 HB3 GLU A 10 1.756 8.427 -4.058 1.00 64.00 H new ATOM 0 HG2 GLU A 10 -0.836 6.841 -4.016 1.00 35.21 H new ATOM 0 HG3 GLU A 10 -0.685 8.542 -4.412 1.00 35.21 H new ATOM 171 N ASP A 11 3.790 7.215 -2.358 1.00 42.14 N ATOM 172 CA ASP A 11 5.197 7.533 -2.144 1.00 43.13 C ATOM 173 C ASP A 11 6.076 6.315 -2.410 1.00 23.23 C ATOM 174 O ASP A 11 6.960 6.348 -3.265 1.00 53.43 O ATOM 175 CB ASP A 11 5.418 8.036 -0.717 1.00 54.43 C ATOM 176 CG ASP A 11 4.548 9.231 -0.384 1.00 43.52 C ATOM 177 OD1 ASP A 11 4.077 9.904 -1.326 1.00 64.10 O ATOM 178 OD2 ASP A 11 4.337 9.497 0.818 1.00 11.02 O ATOM 0 H ASP A 11 3.174 7.490 -1.593 1.00 42.14 H new ATOM 0 HA ASP A 11 5.476 8.320 -2.845 1.00 43.13 H new ATOM 0 HB2 ASP A 11 5.208 7.230 -0.014 1.00 54.43 H new ATOM 0 HB3 ASP A 11 6.466 8.306 -0.588 1.00 54.43 H new ATOM 182 N VAL A 12 5.827 5.240 -1.668 1.00 11.11 N ATOM 183 CA VAL A 12 6.595 4.009 -1.822 1.00 44.14 C ATOM 184 C VAL A 12 6.185 3.260 -3.084 1.00 42.34 C ATOM 185 O VAL A 12 6.873 2.341 -3.525 1.00 33.53 O ATOM 186 CB VAL A 12 6.417 3.082 -0.607 1.00 34.42 C ATOM 187 CG1 VAL A 12 6.756 3.816 0.682 1.00 73.55 C ATOM 188 CG2 VAL A 12 5.000 2.531 -0.559 1.00 41.50 C ATOM 0 H VAL A 12 5.100 5.197 -0.954 1.00 11.11 H new ATOM 0 HA VAL A 12 7.643 4.297 -1.899 1.00 44.14 H new ATOM 0 HB VAL A 12 7.105 2.243 -0.710 1.00 34.42 H new ATOM 0 HG11 VAL A 12 6.624 3.143 1.529 1.00 73.55 H new ATOM 0 HG12 VAL A 12 7.791 4.155 0.646 1.00 73.55 H new ATOM 0 HG13 VAL A 12 6.096 4.676 0.795 1.00 73.55 H new ATOM 0 HG21 VAL A 12 4.893 1.878 0.307 1.00 41.50 H new ATOM 0 HG22 VAL A 12 4.291 3.356 -0.481 1.00 41.50 H new ATOM 0 HG23 VAL A 12 4.799 1.964 -1.468 1.00 41.50 H new ATOM 198 N ASN A 13 5.058 3.662 -3.666 1.00 30.34 N ATOM 199 CA ASN A 13 4.555 3.029 -4.880 1.00 31.54 C ATOM 200 C ASN A 13 4.489 1.513 -4.713 1.00 11.43 C ATOM 201 O ASN A 13 4.701 0.763 -5.665 1.00 41.12 O ATOM 202 CB ASN A 13 5.447 3.382 -6.071 1.00 22.21 C ATOM 203 CG ASN A 13 5.362 4.850 -6.441 1.00 25.01 C ATOM 204 OD1 ASN A 13 4.462 5.267 -7.170 1.00 1.11 O ATOM 205 ND2 ASN A 13 6.301 5.642 -5.937 1.00 72.01 N ATOM 0 H ASN A 13 4.476 4.423 -3.316 1.00 30.34 H new ATOM 0 HA ASN A 13 3.548 3.403 -5.065 1.00 31.54 H new ATOM 0 HB2 ASN A 13 6.481 3.129 -5.835 1.00 22.21 H new ATOM 0 HB3 ASN A 13 5.158 2.776 -6.930 1.00 22.21 H new ATOM 0 HD21 ASN A 13 6.295 6.640 -6.150 1.00 72.01 H new ATOM 0 HD22 ASN A 13 7.028 5.253 -5.337 1.00 72.01 H new ATOM 211 N GLY A 14 4.188 1.070 -3.496 1.00 72.42 N ATOM 212 CA GLY A 14 4.096 -0.354 -3.227 1.00 44.43 C ATOM 213 C GLY A 14 3.065 -1.043 -4.099 1.00 24.52 C ATOM 214 O GLY A 14 2.489 -0.427 -4.994 1.00 74.35 O ATOM 0 H GLY A 14 4.006 1.671 -2.692 1.00 72.42 H new ATOM 0 HA2 GLY A 14 5.070 -0.815 -3.389 1.00 44.43 H new ATOM 0 HA3 GLY A 14 3.841 -0.507 -2.178 1.00 44.43 H new ATOM 218 N GLN A 15 2.835 -2.326 -3.838 1.00 2.03 N ATOM 219 CA GLN A 15 1.869 -3.100 -4.607 1.00 14.13 C ATOM 220 C GLN A 15 0.577 -3.300 -3.819 1.00 24.35 C ATOM 221 O GLN A 15 0.541 -3.093 -2.604 1.00 73.54 O ATOM 222 CB GLN A 15 2.460 -4.457 -4.993 1.00 2.35 C ATOM 223 CG GLN A 15 2.998 -4.506 -6.413 1.00 65.32 C ATOM 224 CD GLN A 15 2.629 -5.786 -7.134 1.00 54.21 C ATOM 225 OE1 GLN A 15 1.451 -6.087 -7.326 1.00 74.30 O ATOM 226 NE2 GLN A 15 3.637 -6.551 -7.538 1.00 41.34 N ATOM 0 H GLN A 15 3.305 -2.851 -3.100 1.00 2.03 H new ATOM 0 HA GLN A 15 1.637 -2.542 -5.514 1.00 14.13 H new ATOM 0 HB2 GLN A 15 3.265 -4.704 -4.300 1.00 2.35 H new ATOM 0 HB3 GLN A 15 1.694 -5.223 -4.877 1.00 2.35 H new ATOM 0 HG2 GLN A 15 2.612 -3.654 -6.973 1.00 65.32 H new ATOM 0 HG3 GLN A 15 4.083 -4.407 -6.390 1.00 65.32 H new ATOM 0 HE21 GLN A 15 4.599 -6.264 -7.358 1.00 41.34 H new ATOM 0 HE22 GLN A 15 3.449 -7.426 -8.028 1.00 41.34 H new ATOM 233 N CYS A 16 -0.479 -3.703 -4.515 1.00 43.21 N ATOM 234 CA CYS A 16 -1.772 -3.930 -3.880 1.00 43.44 C ATOM 235 C CYS A 16 -2.197 -5.388 -4.019 1.00 12.21 C ATOM 236 O CYS A 16 -2.457 -5.867 -5.123 1.00 1.11 O ATOM 237 CB CYS A 16 -2.833 -3.017 -4.497 1.00 40.55 C ATOM 238 SG CYS A 16 -2.561 -1.244 -4.185 1.00 43.43 S ATOM 0 H CYS A 16 -0.466 -3.879 -5.520 1.00 43.21 H new ATOM 0 HA CYS A 16 -1.674 -3.698 -2.819 1.00 43.44 H new ATOM 0 HB2 CYS A 16 -2.860 -3.185 -5.574 1.00 40.55 H new ATOM 0 HB3 CYS A 16 -3.811 -3.298 -4.106 1.00 40.55 H new ATOM 242 N GLN A 17 -2.265 -6.089 -2.891 1.00 75.05 N ATOM 243 CA GLN A 17 -2.658 -7.493 -2.888 1.00 21.22 C ATOM 244 C GLN A 17 -3.116 -7.927 -1.499 1.00 40.21 C ATOM 245 O GLN A 17 -2.853 -7.263 -0.497 1.00 52.14 O ATOM 246 CB GLN A 17 -1.496 -8.372 -3.352 1.00 21.42 C ATOM 247 CG GLN A 17 -0.138 -7.701 -3.224 1.00 41.00 C ATOM 248 CD GLN A 17 0.996 -8.578 -3.718 1.00 45.22 C ATOM 249 OE1 GLN A 17 1.441 -8.454 -4.859 1.00 63.11 O ATOM 250 NE2 GLN A 17 1.470 -9.471 -2.857 1.00 11.21 N ATOM 0 H GLN A 17 -2.053 -5.708 -1.969 1.00 75.05 H new ATOM 0 HA GLN A 17 -3.492 -7.612 -3.580 1.00 21.22 H new ATOM 0 HB2 GLN A 17 -1.493 -9.294 -2.770 1.00 21.42 H new ATOM 0 HB3 GLN A 17 -1.657 -8.653 -4.393 1.00 21.42 H new ATOM 0 HG2 GLN A 17 -0.143 -6.769 -3.788 1.00 41.00 H new ATOM 0 HG3 GLN A 17 0.037 -7.441 -2.180 1.00 41.00 H new ATOM 0 HE21 GLN A 17 1.071 -9.539 -1.921 1.00 11.21 H new ATOM 0 HE22 GLN A 17 2.233 -10.089 -3.132 1.00 11.21 H new ATOM 257 N PRO A 18 -3.819 -9.068 -1.437 1.00 42.20 N ATOM 258 CA PRO A 18 -4.328 -9.615 -0.175 1.00 73.11 C ATOM 259 C PRO A 18 -3.211 -10.138 0.722 1.00 31.25 C ATOM 260 O PRO A 18 -2.030 -9.965 0.424 1.00 2.13 O ATOM 261 CB PRO A 18 -5.233 -10.764 -0.628 1.00 10.23 C ATOM 262 CG PRO A 18 -4.697 -11.168 -1.957 1.00 71.42 C ATOM 263 CD PRO A 18 -4.170 -9.911 -2.591 1.00 4.11 C ATOM 0 HA PRO A 18 -4.840 -8.860 0.421 1.00 73.11 H new ATOM 0 HB2 PRO A 18 -5.204 -11.593 0.079 1.00 10.23 H new ATOM 0 HB3 PRO A 18 -6.272 -10.444 -0.701 1.00 10.23 H new ATOM 0 HG2 PRO A 18 -3.907 -11.911 -1.850 1.00 71.42 H new ATOM 0 HG3 PRO A 18 -5.477 -11.618 -2.572 1.00 71.42 H new ATOM 0 HD2 PRO A 18 -3.303 -10.112 -3.221 1.00 4.11 H new ATOM 0 HD3 PRO A 18 -4.920 -9.435 -3.223 1.00 4.11 H new ATOM 268 N ARG A 19 -3.594 -10.781 1.820 1.00 30.50 N ATOM 269 CA ARG A 19 -2.625 -11.329 2.762 1.00 10.53 C ATOM 270 C ARG A 19 -2.148 -12.706 2.310 1.00 1.12 C ATOM 271 O ARG A 19 -1.248 -13.291 2.913 1.00 63.30 O ATOM 272 CB ARG A 19 -3.236 -11.423 4.160 1.00 1.45 C ATOM 273 CG ARG A 19 -4.445 -12.342 4.237 1.00 72.24 C ATOM 274 CD ARG A 19 -5.506 -11.792 5.177 1.00 43.41 C ATOM 275 NE ARG A 19 -5.932 -12.783 6.161 1.00 21.12 N ATOM 276 CZ ARG A 19 -6.690 -12.495 7.213 1.00 60.44 C ATOM 277 NH1 ARG A 19 -7.103 -11.251 7.416 1.00 33.45 N ATOM 278 NH2 ARG A 19 -7.037 -13.452 8.064 1.00 12.40 N ATOM 0 H ARG A 19 -4.568 -10.935 2.079 1.00 30.50 H new ATOM 0 HA ARG A 19 -1.767 -10.657 2.794 1.00 10.53 H new ATOM 0 HB2 ARG A 19 -2.476 -11.778 4.856 1.00 1.45 H new ATOM 0 HB3 ARG A 19 -3.528 -10.425 4.488 1.00 1.45 H new ATOM 0 HG2 ARG A 19 -4.870 -12.469 3.241 1.00 72.24 H new ATOM 0 HG3 ARG A 19 -4.132 -13.329 4.578 1.00 72.24 H new ATOM 0 HD2 ARG A 19 -5.114 -10.915 5.692 1.00 43.41 H new ATOM 0 HD3 ARG A 19 -6.368 -11.463 4.597 1.00 43.41 H new ATOM 0 HE ARG A 19 -5.631 -13.749 6.034 1.00 21.12 H new ATOM 0 HH11 ARG A 19 -6.839 -10.513 6.763 1.00 33.45 H new ATOM 0 HH12 ARG A 19 -7.685 -11.032 8.225 1.00 33.45 H new ATOM 0 HH21 ARG A 19 -6.722 -14.410 7.911 1.00 12.40 H new ATOM 0 HH22 ARG A 19 -7.619 -13.230 8.872 1.00 12.40 H new ATOM 289 N GLY A 20 -2.759 -13.219 1.246 1.00 30.25 N ATOM 290 CA GLY A 20 -2.383 -14.524 0.733 1.00 0.21 C ATOM 291 C GLY A 20 -1.171 -14.463 -0.175 1.00 41.53 C ATOM 292 O GLY A 20 -1.210 -14.949 -1.305 1.00 32.25 O ATOM 0 H GLY A 20 -3.507 -12.755 0.731 1.00 30.25 H new ATOM 0 HA2 GLY A 20 -2.174 -15.193 1.568 1.00 0.21 H new ATOM 0 HA3 GLY A 20 -3.223 -14.951 0.185 1.00 0.21 H new ATOM 296 N ASN A 21 -0.094 -13.861 0.317 1.00 23.34 N ATOM 297 CA ASN A 21 1.134 -13.736 -0.459 1.00 13.15 C ATOM 298 C ASN A 21 2.324 -13.434 0.448 1.00 13.42 C ATOM 299 O ASN A 21 2.172 -12.950 1.570 1.00 25.35 O ATOM 300 CB ASN A 21 0.987 -12.634 -1.511 1.00 22.54 C ATOM 301 CG ASN A 21 0.047 -11.531 -1.065 1.00 1.03 C ATOM 302 OD1 ASN A 21 0.371 -10.744 -0.174 1.00 34.45 O ATOM 303 ND2 ASN A 21 -1.126 -11.468 -1.683 1.00 1.24 N ATOM 0 H ASN A 21 -0.046 -13.452 1.250 1.00 23.34 H new ATOM 0 HA ASN A 21 1.315 -14.687 -0.961 1.00 13.15 H new ATOM 0 HB2 ASN A 21 1.967 -12.208 -1.726 1.00 22.54 H new ATOM 0 HB3 ASN A 21 0.618 -13.069 -2.440 1.00 22.54 H new ATOM 0 HD21 ASN A 21 -1.800 -10.747 -1.425 1.00 1.24 H new ATOM 0 HD22 ASN A 21 -1.353 -12.140 -2.416 1.00 1.24 H new ATOM 309 N PRO A 22 3.535 -13.725 -0.049 1.00 70.31 N ATOM 310 CA PRO A 22 4.774 -13.492 0.699 1.00 5.55 C ATOM 311 C PRO A 22 5.086 -12.007 0.856 1.00 75.14 C ATOM 312 O PRO A 22 5.828 -11.610 1.754 1.00 74.00 O ATOM 313 CB PRO A 22 5.840 -14.175 -0.159 1.00 22.22 C ATOM 314 CG PRO A 22 5.278 -14.170 -1.538 1.00 23.42 C ATOM 315 CD PRO A 22 3.789 -14.304 -1.379 1.00 2.43 C ATOM 0 HA PRO A 22 4.715 -13.879 1.716 1.00 5.55 H new ATOM 0 HB2 PRO A 22 6.787 -13.637 -0.116 1.00 22.22 H new ATOM 0 HB3 PRO A 22 6.034 -15.191 0.185 1.00 22.22 H new ATOM 0 HG2 PRO A 22 5.533 -13.248 -2.060 1.00 23.42 H new ATOM 0 HG3 PRO A 22 5.683 -14.993 -2.127 1.00 23.42 H new ATOM 0 HD2 PRO A 22 3.251 -13.767 -2.160 1.00 2.43 H new ATOM 0 HD3 PRO A 22 3.471 -15.345 -1.431 1.00 2.43 H new ATOM 320 N CYS A 23 4.515 -11.191 -0.025 1.00 22.24 N ATOM 321 CA CYS A 23 4.732 -9.751 0.016 1.00 62.35 C ATOM 322 C CYS A 23 4.470 -9.199 1.415 1.00 73.04 C ATOM 323 O CYS A 23 3.519 -9.603 2.085 1.00 61.02 O ATOM 324 CB CYS A 23 3.826 -9.049 -0.999 1.00 1.12 C ATOM 325 SG CYS A 23 4.478 -7.459 -1.603 1.00 74.33 S ATOM 0 H CYS A 23 3.899 -11.504 -0.775 1.00 22.24 H new ATOM 0 HA CYS A 23 5.774 -9.559 -0.241 1.00 62.35 H new ATOM 0 HB2 CYS A 23 3.670 -9.712 -1.850 1.00 1.12 H new ATOM 0 HB3 CYS A 23 2.850 -8.880 -0.543 1.00 1.12 H new ATOM 329 N LEU A 24 5.319 -8.274 1.848 1.00 24.25 N ATOM 330 CA LEU A 24 5.181 -7.665 3.167 1.00 74.12 C ATOM 331 C LEU A 24 3.909 -6.827 3.249 1.00 64.34 C ATOM 332 O LEU A 24 3.096 -6.822 2.324 1.00 44.33 O ATOM 333 CB LEU A 24 6.400 -6.798 3.480 1.00 62.21 C ATOM 334 CG LEU A 24 6.848 -6.774 4.942 1.00 4.52 C ATOM 335 CD1 LEU A 24 8.047 -7.687 5.148 1.00 43.50 C ATOM 336 CD2 LEU A 24 7.177 -5.352 5.375 1.00 33.33 C ATOM 0 H LEU A 24 6.111 -7.929 1.305 1.00 24.25 H new ATOM 0 HA LEU A 24 5.114 -8.465 3.905 1.00 74.12 H new ATOM 0 HB2 LEU A 24 7.234 -7.145 2.871 1.00 62.21 H new ATOM 0 HB3 LEU A 24 6.183 -5.776 3.170 1.00 62.21 H new ATOM 0 HG LEU A 24 6.028 -7.141 5.560 1.00 4.52 H new ATOM 0 HD11 LEU A 24 8.352 -7.657 6.194 1.00 43.50 H new ATOM 0 HD12 LEU A 24 7.778 -8.708 4.878 1.00 43.50 H new ATOM 0 HD13 LEU A 24 8.872 -7.351 4.520 1.00 43.50 H new ATOM 0 HD21 LEU A 24 7.494 -5.353 6.418 1.00 33.33 H new ATOM 0 HD22 LEU A 24 7.980 -4.959 4.752 1.00 33.33 H new ATOM 0 HD23 LEU A 24 6.293 -4.724 5.265 1.00 33.33 H new ATOM 347 N ARG A 25 3.747 -6.116 4.360 1.00 51.30 N ATOM 348 CA ARG A 25 2.574 -5.272 4.561 1.00 44.10 C ATOM 349 C ARG A 25 2.984 -3.821 4.797 1.00 21.14 C ATOM 350 O ARG A 25 4.092 -3.545 5.259 1.00 62.43 O ATOM 351 CB ARG A 25 1.751 -5.780 5.746 1.00 62.13 C ATOM 352 CG ARG A 25 2.455 -5.632 7.085 1.00 43.41 C ATOM 353 CD ARG A 25 3.441 -6.764 7.324 1.00 64.51 C ATOM 354 NE ARG A 25 3.054 -7.596 8.460 1.00 65.42 N ATOM 355 CZ ARG A 25 3.566 -8.799 8.698 1.00 71.22 C ATOM 356 NH1 ARG A 25 4.480 -9.307 7.884 1.00 60.13 N ATOM 357 NH2 ARG A 25 3.163 -9.496 9.753 1.00 71.11 N ATOM 0 H ARG A 25 4.412 -6.107 5.134 1.00 51.30 H new ATOM 0 HA ARG A 25 1.965 -5.318 3.658 1.00 44.10 H new ATOM 0 HB2 ARG A 25 0.806 -5.238 5.780 1.00 62.13 H new ATOM 0 HB3 ARG A 25 1.510 -6.831 5.586 1.00 62.13 H new ATOM 0 HG2 ARG A 25 2.980 -4.678 7.117 1.00 43.41 H new ATOM 0 HG3 ARG A 25 1.716 -5.617 7.886 1.00 43.41 H new ATOM 0 HD2 ARG A 25 3.508 -7.382 6.428 1.00 64.51 H new ATOM 0 HD3 ARG A 25 4.434 -6.349 7.500 1.00 64.51 H new ATOM 0 HE ARG A 25 2.352 -7.234 9.106 1.00 65.42 H new ATOM 0 HH11 ARG A 25 4.792 -8.774 7.072 1.00 60.13 H new ATOM 0 HH12 ARG A 25 4.871 -10.231 8.069 1.00 60.13 H new ATOM 0 HH21 ARG A 25 2.460 -9.108 10.382 1.00 71.11 H new ATOM 0 HH22 ARG A 25 3.557 -10.419 9.935 1.00 71.11 H new ATOM 368 N LEU A 26 2.084 -2.898 4.478 1.00 72.34 N ATOM 369 CA LEU A 26 2.351 -1.475 4.654 1.00 14.23 C ATOM 370 C LEU A 26 1.168 -0.778 5.320 1.00 63.04 C ATOM 371 O LEU A 26 1.230 -0.417 6.495 1.00 41.41 O ATOM 372 CB LEU A 26 2.652 -0.821 3.306 1.00 55.44 C ATOM 373 CG LEU A 26 4.107 -0.871 2.843 1.00 31.11 C ATOM 374 CD1 LEU A 26 4.203 -0.611 1.348 1.00 33.25 C ATOM 375 CD2 LEU A 26 4.947 0.135 3.616 1.00 44.30 C ATOM 0 H LEU A 26 1.162 -3.110 4.096 1.00 72.34 H new ATOM 0 HA LEU A 26 3.222 -1.371 5.302 1.00 14.23 H new ATOM 0 HB2 LEU A 26 2.034 -1.300 2.547 1.00 55.44 H new ATOM 0 HB3 LEU A 26 2.344 0.223 3.355 1.00 55.44 H new ATOM 0 HG LEU A 26 4.496 -1.870 3.042 1.00 31.11 H new ATOM 0 HD11 LEU A 26 5.247 -0.651 1.038 1.00 33.25 H new ATOM 0 HD12 LEU A 26 3.635 -1.370 0.810 1.00 33.25 H new ATOM 0 HD13 LEU A 26 3.795 0.375 1.123 1.00 33.25 H new ATOM 0 HD21 LEU A 26 5.981 0.086 3.273 1.00 44.30 H new ATOM 0 HD22 LEU A 26 4.557 1.139 3.449 1.00 44.30 H new ATOM 0 HD23 LEU A 26 4.906 -0.098 4.680 1.00 44.30 H new ATOM 386 N ARG A 27 0.093 -0.594 4.561 1.00 62.03 N ATOM 387 CA ARG A 27 -1.103 0.059 5.076 1.00 1.03 C ATOM 388 C ARG A 27 -2.324 -0.297 4.232 1.00 3.20 C ATOM 389 O ARG A 27 -2.229 -1.071 3.281 1.00 43.15 O ATOM 390 CB ARG A 27 -0.912 1.578 5.100 1.00 63.43 C ATOM 391 CG ARG A 27 -0.215 2.084 6.353 1.00 73.01 C ATOM 392 CD ARG A 27 1.234 2.447 6.076 1.00 62.45 C ATOM 393 NE ARG A 27 2.044 2.438 7.291 1.00 1.42 N ATOM 394 CZ ARG A 27 3.332 2.759 7.319 1.00 3.20 C ATOM 395 NH1 ARG A 27 3.954 3.115 6.203 1.00 33.41 N ATOM 396 NH2 ARG A 27 4.001 2.726 8.464 1.00 23.25 N ATOM 0 H ARG A 27 0.026 -0.888 3.587 1.00 62.03 H new ATOM 0 HA ARG A 27 -1.270 -0.296 6.093 1.00 1.03 H new ATOM 0 HB2 ARG A 27 -0.333 1.877 4.226 1.00 63.43 H new ATOM 0 HB3 ARG A 27 -1.886 2.060 5.017 1.00 63.43 H new ATOM 0 HG2 ARG A 27 -0.743 2.957 6.737 1.00 73.01 H new ATOM 0 HG3 ARG A 27 -0.258 1.319 7.128 1.00 73.01 H new ATOM 0 HD2 ARG A 27 1.652 1.743 5.357 1.00 62.45 H new ATOM 0 HD3 ARG A 27 1.279 3.435 5.618 1.00 62.45 H new ATOM 0 HE ARG A 27 1.595 2.170 8.167 1.00 1.42 H new ATOM 0 HH11 ARG A 27 3.443 3.143 5.321 1.00 33.41 H new ATOM 0 HH12 ARG A 27 4.944 3.361 6.227 1.00 33.41 H new ATOM 0 HH21 ARG A 27 3.526 2.454 9.325 1.00 23.25 H new ATOM 0 HH22 ARG A 27 4.990 2.973 8.484 1.00 23.25 H new ATOM 407 N GLY A 28 -3.471 0.273 4.590 1.00 24.12 N ATOM 408 CA GLY A 28 -4.693 0.003 3.856 1.00 44.12 C ATOM 409 C GLY A 28 -4.984 1.058 2.806 1.00 4.34 C ATOM 410 O GLY A 28 -6.112 1.168 2.325 1.00 73.14 O ATOM 0 H GLY A 28 -3.575 0.916 5.375 1.00 24.12 H new ATOM 0 HA2 GLY A 28 -4.616 -0.972 3.375 1.00 44.12 H new ATOM 0 HA3 GLY A 28 -5.528 -0.050 4.554 1.00 44.12 H new ATOM 414 N ALA A 29 -3.968 1.837 2.454 1.00 72.51 N ATOM 415 CA ALA A 29 -4.120 2.888 1.455 1.00 4.33 C ATOM 416 C ALA A 29 -4.609 2.317 0.129 1.00 0.00 C ATOM 417 O ALA A 29 -5.184 3.032 -0.692 1.00 53.52 O ATOM 418 CB ALA A 29 -2.805 3.628 1.262 1.00 12.10 C ATOM 0 H ALA A 29 -3.029 1.761 2.846 1.00 72.51 H new ATOM 0 HA ALA A 29 -4.870 3.593 1.815 1.00 4.33 H new ATOM 0 HB1 ALA A 29 -2.934 4.410 0.513 1.00 12.10 H new ATOM 0 HB2 ALA A 29 -2.498 4.077 2.207 1.00 12.10 H new ATOM 0 HB3 ALA A 29 -2.039 2.928 0.928 1.00 12.10 H new ATOM 424 N CYS A 30 -4.375 1.026 -0.076 1.00 74.03 N ATOM 425 CA CYS A 30 -4.790 0.358 -1.304 1.00 11.12 C ATOM 426 C CYS A 30 -6.311 0.253 -1.380 1.00 12.45 C ATOM 427 O CYS A 30 -7.019 0.401 -0.382 1.00 10.21 O ATOM 428 CB CYS A 30 -4.167 -1.037 -1.388 1.00 24.12 C ATOM 429 SG CYS A 30 -2.564 -1.084 -2.253 1.00 34.10 S ATOM 0 H CYS A 30 -3.900 0.420 0.593 1.00 74.03 H new ATOM 0 HA CYS A 30 -4.442 0.955 -2.147 1.00 11.12 H new ATOM 0 HB2 CYS A 30 -4.035 -1.426 -0.378 1.00 24.12 H new ATOM 0 HB3 CYS A 30 -4.863 -1.704 -1.898 1.00 24.12 H new ATOM 433 N PRO A 31 -6.827 -0.010 -2.590 1.00 33.00 N ATOM 434 CA PRO A 31 -8.268 -0.142 -2.823 1.00 32.21 C ATOM 435 C PRO A 31 -8.845 -1.407 -2.196 1.00 63.41 C ATOM 436 O PRO A 31 -8.120 -2.368 -1.936 1.00 43.03 O ATOM 437 CB PRO A 31 -8.375 -0.207 -4.349 1.00 61.20 C ATOM 438 CG PRO A 31 -7.055 -0.730 -4.799 1.00 43.24 C ATOM 439 CD PRO A 31 -6.043 -0.198 -3.821 1.00 55.15 C ATOM 0 HA PRO A 31 -8.829 0.678 -2.375 1.00 32.21 H new ATOM 0 HB2 PRO A 31 -9.188 -0.863 -4.661 1.00 61.20 H new ATOM 0 HB3 PRO A 31 -8.577 0.776 -4.774 1.00 61.20 H new ATOM 0 HG2 PRO A 31 -7.051 -1.820 -4.811 1.00 43.24 H new ATOM 0 HG3 PRO A 31 -6.829 -0.399 -5.813 1.00 43.24 H new ATOM 0 HD2 PRO A 31 -5.221 -0.899 -3.671 1.00 55.15 H new ATOM 0 HD3 PRO A 31 -5.605 0.739 -4.166 1.00 55.15 H new ATOM 444 N ARG A 32 -10.151 -1.399 -1.954 1.00 61.41 N ATOM 445 CA ARG A 32 -10.824 -2.545 -1.355 1.00 33.24 C ATOM 446 C ARG A 32 -10.485 -3.829 -2.107 1.00 71.21 C ATOM 447 O ARG A 32 -10.250 -3.808 -3.315 1.00 33.34 O ATOM 448 CB ARG A 32 -12.337 -2.330 -1.350 1.00 52.54 C ATOM 449 CG ARG A 32 -12.758 -0.965 -0.828 1.00 72.34 C ATOM 450 CD ARG A 32 -13.125 -0.024 -1.966 1.00 10.30 C ATOM 451 NE ARG A 32 -14.506 -0.208 -2.403 1.00 61.25 N ATOM 452 CZ ARG A 32 -14.979 0.252 -3.558 1.00 23.35 C ATOM 453 NH1 ARG A 32 -14.186 0.919 -4.383 1.00 74.50 N ATOM 454 NH2 ARG A 32 -16.248 0.042 -3.887 1.00 24.04 N ATOM 0 H ARG A 32 -10.765 -0.612 -2.163 1.00 61.41 H new ATOM 0 HA ARG A 32 -10.474 -2.643 -0.327 1.00 33.24 H new ATOM 0 HB2 ARG A 32 -12.716 -2.454 -2.364 1.00 52.54 H new ATOM 0 HB3 ARG A 32 -12.803 -3.103 -0.739 1.00 52.54 H new ATOM 0 HG2 ARG A 32 -13.610 -1.077 -0.158 1.00 72.34 H new ATOM 0 HG3 ARG A 32 -11.947 -0.532 -0.243 1.00 72.34 H new ATOM 0 HD2 ARG A 32 -12.981 1.007 -1.645 1.00 10.30 H new ATOM 0 HD3 ARG A 32 -12.453 -0.193 -2.807 1.00 10.30 H new ATOM 0 HE ARG A 32 -15.142 -0.717 -1.789 1.00 61.25 H new ATOM 0 HH11 ARG A 32 -13.210 1.081 -4.133 1.00 74.50 H new ATOM 0 HH12 ARG A 32 -14.551 1.271 -5.268 1.00 74.50 H new ATOM 0 HH21 ARG A 32 -16.861 -0.472 -3.254 1.00 24.04 H new ATOM 0 HH22 ARG A 32 -16.610 0.395 -4.773 1.00 24.04 H new ATOM 465 N GLY A 33 -10.459 -4.945 -1.385 1.00 42.50 N ATOM 466 CA GLY A 33 -10.148 -6.221 -2.000 1.00 64.10 C ATOM 467 C GLY A 33 -8.669 -6.549 -1.935 1.00 52.12 C ATOM 468 O GLY A 33 -8.279 -7.712 -2.045 1.00 63.12 O ATOM 0 H GLY A 33 -10.648 -4.988 -0.384 1.00 42.50 H new ATOM 0 HA2 GLY A 33 -10.714 -7.009 -1.503 1.00 64.10 H new ATOM 0 HA3 GLY A 33 -10.469 -6.207 -3.042 1.00 64.10 H new ATOM 472 N SER A 34 -7.843 -5.522 -1.761 1.00 13.23 N ATOM 473 CA SER A 34 -6.399 -5.707 -1.688 1.00 72.13 C ATOM 474 C SER A 34 -5.786 -4.793 -0.631 1.00 50.52 C ATOM 475 O SER A 34 -6.459 -3.915 -0.090 1.00 71.11 O ATOM 476 CB SER A 34 -5.759 -5.430 -3.050 1.00 71.33 C ATOM 477 OG SER A 34 -6.746 -5.215 -4.044 1.00 15.24 O ATOM 0 H SER A 34 -8.149 -4.554 -1.668 1.00 13.23 H new ATOM 0 HA SER A 34 -6.204 -6.742 -1.406 1.00 72.13 H new ATOM 0 HB2 SER A 34 -5.112 -4.555 -2.980 1.00 71.33 H new ATOM 0 HB3 SER A 34 -5.128 -6.271 -3.336 1.00 71.33 H new ATOM 0 HG SER A 34 -6.311 -5.039 -4.904 1.00 15.24 H new ATOM 482 N ARG A 35 -4.507 -5.007 -0.342 1.00 24.14 N ATOM 483 CA ARG A 35 -3.804 -4.205 0.651 1.00 32.43 C ATOM 484 C ARG A 35 -2.415 -3.816 0.152 1.00 30.12 C ATOM 485 O ARG A 35 -1.833 -4.500 -0.691 1.00 21.33 O ATOM 486 CB ARG A 35 -3.687 -4.973 1.969 1.00 62.34 C ATOM 487 CG ARG A 35 -5.029 -5.341 2.581 1.00 25.42 C ATOM 488 CD ARG A 35 -4.988 -6.714 3.231 1.00 24.53 C ATOM 489 NE ARG A 35 -4.842 -6.629 4.682 1.00 31.00 N ATOM 490 CZ ARG A 35 -5.802 -6.199 5.493 1.00 31.21 C ATOM 491 NH1 ARG A 35 -6.972 -5.818 4.997 1.00 61.00 N ATOM 492 NH2 ARG A 35 -5.595 -6.151 6.803 1.00 41.13 N ATOM 0 H ARG A 35 -3.936 -5.729 -0.782 1.00 24.14 H new ATOM 0 HA ARG A 35 -4.379 -3.295 0.819 1.00 32.43 H new ATOM 0 HB2 ARG A 35 -3.113 -5.884 1.799 1.00 62.34 H new ATOM 0 HB3 ARG A 35 -3.125 -4.370 2.682 1.00 62.34 H new ATOM 0 HG2 ARG A 35 -5.308 -4.594 3.324 1.00 25.42 H new ATOM 0 HG3 ARG A 35 -5.798 -5.326 1.809 1.00 25.42 H new ATOM 0 HD2 ARG A 35 -5.902 -7.257 2.990 1.00 24.53 H new ATOM 0 HD3 ARG A 35 -4.159 -7.287 2.816 1.00 24.53 H new ATOM 0 HE ARG A 35 -3.954 -6.915 5.095 1.00 31.00 H new ATOM 0 HH11 ARG A 35 -7.136 -5.855 3.991 1.00 61.00 H new ATOM 0 HH12 ARG A 35 -7.708 -5.488 5.622 1.00 61.00 H new ATOM 0 HH21 ARG A 35 -4.697 -6.445 7.189 1.00 41.13 H new ATOM 0 HH22 ARG A 35 -6.333 -5.820 7.424 1.00 41.13 H new ATOM 503 N CYS A 36 -1.890 -2.714 0.677 1.00 40.44 N ATOM 504 CA CYS A 36 -0.572 -2.232 0.284 1.00 24.24 C ATOM 505 C CYS A 36 0.523 -3.149 0.821 1.00 23.44 C ATOM 506 O CYS A 36 0.804 -3.163 2.021 1.00 4.31 O ATOM 507 CB CYS A 36 -0.354 -0.806 0.793 1.00 20.13 C ATOM 508 SG CYS A 36 0.640 0.238 -0.321 1.00 33.42 S ATOM 0 H CYS A 36 -2.358 -2.138 1.376 1.00 40.44 H new ATOM 0 HA CYS A 36 -0.522 -2.233 -0.805 1.00 24.24 H new ATOM 0 HB2 CYS A 36 -1.325 -0.334 0.946 1.00 20.13 H new ATOM 0 HB3 CYS A 36 0.136 -0.850 1.766 1.00 20.13 H new ATOM 512 N CYS A 37 1.141 -3.913 -0.073 1.00 12.41 N ATOM 513 CA CYS A 37 2.205 -4.833 0.309 1.00 0.13 C ATOM 514 C CYS A 37 3.571 -4.270 -0.071 1.00 21.34 C ATOM 515 O CYS A 37 3.717 -3.600 -1.092 1.00 22.23 O ATOM 516 CB CYS A 37 1.997 -6.193 -0.360 1.00 11.10 C ATOM 517 SG CYS A 37 2.704 -6.313 -2.033 1.00 75.04 S ATOM 0 H CYS A 37 0.922 -3.913 -1.069 1.00 12.41 H new ATOM 0 HA CYS A 37 2.171 -4.960 1.391 1.00 0.13 H new ATOM 0 HB2 CYS A 37 2.441 -6.966 0.267 1.00 11.10 H new ATOM 0 HB3 CYS A 37 0.928 -6.400 -0.413 1.00 11.10 H new ATOM 521 N MET A 38 4.571 -4.550 0.761 1.00 70.25 N ATOM 522 CA MET A 38 5.927 -4.074 0.511 1.00 71.31 C ATOM 523 C MET A 38 6.731 -5.106 -0.273 1.00 31.34 C ATOM 524 O MET A 38 6.792 -6.283 0.087 1.00 2.10 O ATOM 525 CB MET A 38 6.630 -3.757 1.832 1.00 33.34 C ATOM 526 CG MET A 38 7.165 -2.337 1.912 1.00 22.11 C ATOM 527 SD MET A 38 8.879 -2.209 1.370 1.00 74.34 S ATOM 528 CE MET A 38 9.229 -0.495 1.753 1.00 24.31 C ATOM 0 H MET A 38 4.467 -5.103 1.612 1.00 70.25 H new ATOM 0 HA MET A 38 5.862 -3.164 -0.085 1.00 71.31 H new ATOM 0 HB2 MET A 38 5.932 -3.920 2.653 1.00 33.34 H new ATOM 0 HB3 MET A 38 7.455 -4.455 1.971 1.00 33.34 H new ATOM 0 HG2 MET A 38 6.544 -1.684 1.298 1.00 22.11 H new ATOM 0 HG3 MET A 38 7.085 -1.980 2.939 1.00 22.11 H new ATOM 0 HE1 MET A 38 10.257 -0.262 1.474 1.00 24.31 H new ATOM 0 HE2 MET A 38 8.547 0.149 1.197 1.00 24.31 H new ATOM 0 HE3 MET A 38 9.097 -0.327 2.822 1.00 24.31 H new ATOM 536 N PRO A 39 7.361 -4.659 -1.367 1.00 75.44 N ATOM 537 CA PRO A 39 8.174 -5.529 -2.225 1.00 0.21 C ATOM 538 C PRO A 39 9.464 -5.972 -1.544 1.00 35.13 C ATOM 539 O PRO A 39 9.663 -5.735 -0.351 1.00 41.44 O ATOM 540 CB PRO A 39 8.484 -4.645 -3.435 1.00 20.51 C ATOM 541 CG PRO A 39 8.395 -3.250 -2.919 1.00 32.45 C ATOM 542 CD PRO A 39 7.331 -3.270 -1.856 1.00 43.01 C ATOM 0 HA PRO A 39 7.654 -6.453 -2.478 1.00 0.21 H new ATOM 0 HB2 PRO A 39 9.475 -4.856 -3.836 1.00 20.51 H new ATOM 0 HB3 PRO A 39 7.771 -4.815 -4.242 1.00 20.51 H new ATOM 0 HG2 PRO A 39 9.351 -2.924 -2.509 1.00 32.45 H new ATOM 0 HG3 PRO A 39 8.137 -2.554 -3.717 1.00 32.45 H new ATOM 0 HD2 PRO A 39 7.547 -2.559 -1.059 1.00 43.01 H new ATOM 0 HD3 PRO A 39 6.354 -3.008 -2.261 1.00 43.01 H new