USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 376 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 9 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 12 GLN : amide:sc= -0.0783 K(o=-0.078,f=-0.81) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= 1.09 K(o=1.1,f=-0.51) USER MOD Single : A 21 ASN : amide:sc= -0.349 X(o=-0.35,f=-0.012) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= -3.74 K(o=-3.7,f=-7.6!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 HIS : no HD1:sc= -0.103 K(o=-0.1,f=-0.77) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 120:sc= 0.264 USER MOD Single : A 33 CYS SG : rot -23:sc= 0.00781 USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 GLN : amide:sc= -0.028 K(o=-0.028,f=-2.4!) USER MOD Single : A 46 THR OG1 : rot 83:sc= 0.86 USER MOD Single : A 47 GLN : amide:sc= 0 K(o=0,f=-0.59) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 GLN : amide:sc= 0.00374 X(o=0.0037,f=0) USER MOD ----------------------------------------------------------------- ATOM 94 N THR A 9 -11.070 3.494 -0.148 1.00 0.00 N ATOM 95 CA THR A 9 -11.676 4.710 0.382 1.00 0.00 C ATOM 96 C THR A 9 -10.612 5.644 0.951 1.00 0.00 C ATOM 97 O THR A 9 -9.530 5.204 1.339 1.00 0.00 O ATOM 98 CB THR A 9 -12.699 4.365 1.465 1.00 0.00 C ATOM 99 OG1 THR A 9 -12.076 3.700 2.550 1.00 0.00 O ATOM 100 CG2 THR A 9 -13.821 3.478 0.968 1.00 0.00 C ATOM 0 HA THR A 9 -12.183 5.220 -0.437 1.00 0.00 H new ATOM 0 HB THR A 9 -13.122 5.320 1.777 1.00 0.00 H new ATOM 0 HG1 THR A 9 -12.747 3.489 3.233 1.00 0.00 H new ATOM 0 HG21 THR A 9 -14.511 3.272 1.786 1.00 0.00 H new ATOM 0 HG22 THR A 9 -14.354 3.983 0.162 1.00 0.00 H new ATOM 0 HG23 THR A 9 -13.407 2.540 0.598 1.00 0.00 H new ATOM 108 N GLU A 10 -10.926 6.935 0.995 1.00 0.00 N ATOM 109 CA GLU A 10 -9.995 7.930 1.515 1.00 0.00 C ATOM 110 C GLU A 10 -9.641 7.636 2.969 1.00 0.00 C ATOM 111 O GLU A 10 -8.535 7.935 3.422 1.00 0.00 O ATOM 112 CB GLU A 10 -10.596 9.332 1.398 1.00 0.00 C ATOM 113 CG GLU A 10 -11.224 9.614 0.042 1.00 0.00 C ATOM 114 CD GLU A 10 -10.772 10.937 -0.547 1.00 0.00 C ATOM 115 OE1 GLU A 10 -9.610 11.021 -0.998 1.00 0.00 O ATOM 116 OE2 GLU A 10 -11.581 11.888 -0.556 1.00 0.00 O ATOM 0 H GLU A 10 -11.817 7.316 0.677 1.00 0.00 H new ATOM 0 HA GLU A 10 -9.082 7.883 0.921 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -11.352 9.460 2.173 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -9.816 10.070 1.588 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -10.970 8.808 -0.647 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -12.309 9.617 0.142 1.00 0.00 H new ATOM 123 N ASP A 11 -10.586 7.050 3.698 1.00 0.00 N ATOM 124 CA ASP A 11 -10.373 6.716 5.101 1.00 0.00 C ATOM 125 C ASP A 11 -9.308 5.635 5.249 1.00 0.00 C ATOM 126 O ASP A 11 -8.581 5.597 6.241 1.00 0.00 O ATOM 127 CB ASP A 11 -11.682 6.249 5.741 1.00 0.00 C ATOM 128 CG ASP A 11 -12.592 7.406 6.107 1.00 0.00 C ATOM 129 OD1 ASP A 11 -13.098 8.078 5.184 1.00 0.00 O ATOM 130 OD2 ASP A 11 -12.796 7.640 7.317 1.00 0.00 O ATOM 0 H ASP A 11 -11.507 6.797 3.340 1.00 0.00 H new ATOM 0 HA ASP A 11 -10.026 7.614 5.612 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -12.203 5.584 5.052 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -11.459 5.669 6.636 1.00 0.00 H new ATOM 135 N GLN A 12 -9.220 4.757 4.254 1.00 0.00 N ATOM 136 CA GLN A 12 -8.244 3.674 4.275 1.00 0.00 C ATOM 137 C GLN A 12 -6.953 4.092 3.576 1.00 0.00 C ATOM 138 O GLN A 12 -5.863 3.664 3.957 1.00 0.00 O ATOM 139 CB GLN A 12 -8.819 2.427 3.603 1.00 0.00 C ATOM 140 CG GLN A 12 -9.699 1.593 4.521 1.00 0.00 C ATOM 141 CD GLN A 12 -10.945 1.080 3.826 1.00 0.00 C ATOM 142 OE1 GLN A 12 -10.958 0.888 2.610 1.00 0.00 O ATOM 143 NE2 GLN A 12 -12.002 0.853 4.597 1.00 0.00 N ATOM 0 H GLN A 12 -9.813 4.775 3.424 1.00 0.00 H new ATOM 0 HA GLN A 12 -8.016 3.445 5.316 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -9.400 2.729 2.732 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -7.998 1.809 3.240 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -9.124 0.748 4.900 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -9.989 2.193 5.384 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -11.948 1.026 5.601 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -12.868 0.506 4.185 1.00 0.00 H new ATOM 152 N VAL A 13 -7.085 4.928 2.552 1.00 0.00 N ATOM 153 CA VAL A 13 -5.929 5.403 1.800 1.00 0.00 C ATOM 154 C VAL A 13 -5.132 6.426 2.606 1.00 0.00 C ATOM 155 O VAL A 13 -3.915 6.530 2.462 1.00 0.00 O ATOM 156 CB VAL A 13 -6.350 6.038 0.461 1.00 0.00 C ATOM 157 CG1 VAL A 13 -5.128 6.385 -0.376 1.00 0.00 C ATOM 158 CG2 VAL A 13 -7.282 5.108 -0.303 1.00 0.00 C ATOM 0 H VAL A 13 -7.980 5.291 2.224 1.00 0.00 H new ATOM 0 HA VAL A 13 -5.304 4.533 1.600 1.00 0.00 H new ATOM 0 HB VAL A 13 -6.889 6.961 0.673 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -5.447 6.832 -1.317 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -4.503 7.093 0.169 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -4.557 5.479 -0.580 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -7.568 5.574 -1.246 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -6.772 4.166 -0.504 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -8.174 4.917 0.293 1.00 0.00 H new ATOM 168 N GLU A 14 -5.828 7.176 3.455 1.00 0.00 N ATOM 169 CA GLU A 14 -5.185 8.189 4.282 1.00 0.00 C ATOM 170 C GLU A 14 -4.365 7.543 5.396 1.00 0.00 C ATOM 171 O GLU A 14 -3.315 8.054 5.784 1.00 0.00 O ATOM 172 CB GLU A 14 -6.233 9.126 4.884 1.00 0.00 C ATOM 173 CG GLU A 14 -6.627 10.270 3.963 1.00 0.00 C ATOM 174 CD GLU A 14 -6.767 11.589 4.698 1.00 0.00 C ATOM 175 OE1 GLU A 14 -7.730 11.733 5.480 1.00 0.00 O ATOM 176 OE2 GLU A 14 -5.914 12.477 4.492 1.00 0.00 O ATOM 0 H GLU A 14 -6.837 7.101 3.588 1.00 0.00 H new ATOM 0 HA GLU A 14 -4.512 8.766 3.648 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -7.123 8.549 5.134 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -5.847 9.538 5.817 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -5.878 10.374 3.178 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -7.571 10.029 3.474 1.00 0.00 H new ATOM 183 N ILE A 15 -4.854 6.417 5.906 1.00 0.00 N ATOM 184 CA ILE A 15 -4.166 5.701 6.974 1.00 0.00 C ATOM 185 C ILE A 15 -3.132 4.733 6.410 1.00 0.00 C ATOM 186 O ILE A 15 -2.107 4.469 7.040 1.00 0.00 O ATOM 187 CB ILE A 15 -5.160 4.918 7.854 1.00 0.00 C ATOM 188 CG1 ILE A 15 -6.323 5.817 8.274 1.00 0.00 C ATOM 189 CG2 ILE A 15 -4.451 4.353 9.077 1.00 0.00 C ATOM 190 CD1 ILE A 15 -7.424 5.080 9.003 1.00 0.00 C ATOM 0 H ILE A 15 -5.723 5.981 5.597 1.00 0.00 H new ATOM 0 HA ILE A 15 -3.662 6.450 7.585 1.00 0.00 H new ATOM 0 HB ILE A 15 -5.561 4.087 7.273 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -5.943 6.613 8.915 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -6.741 6.294 7.388 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -5.165 3.802 9.690 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -3.654 3.682 8.758 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -4.026 5.170 9.661 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -8.215 5.780 9.270 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -7.831 4.302 8.357 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -7.020 4.626 9.908 1.00 0.00 H new ATOM 202 N LEU A 16 -3.408 4.205 5.222 1.00 0.00 N ATOM 203 CA LEU A 16 -2.501 3.266 4.574 1.00 0.00 C ATOM 204 C LEU A 16 -1.241 3.973 4.084 1.00 0.00 C ATOM 205 O LEU A 16 -0.162 3.382 4.043 1.00 0.00 O ATOM 206 CB LEU A 16 -3.200 2.575 3.402 1.00 0.00 C ATOM 207 CG LEU A 16 -4.000 1.326 3.770 1.00 0.00 C ATOM 208 CD1 LEU A 16 -4.751 0.795 2.559 1.00 0.00 C ATOM 209 CD2 LEU A 16 -3.083 0.256 4.342 1.00 0.00 C ATOM 0 H LEU A 16 -4.253 4.412 4.689 1.00 0.00 H new ATOM 0 HA LEU A 16 -2.211 2.516 5.309 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -3.871 3.290 2.926 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -2.449 2.301 2.661 1.00 0.00 H new ATOM 0 HG LEU A 16 -4.730 1.598 4.533 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.314 -0.094 2.841 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -5.437 1.558 2.193 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -4.040 0.540 1.773 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -3.669 -0.626 4.599 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -2.330 -0.012 3.601 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -2.592 0.638 5.237 1.00 0.00 H new ATOM 221 N GLU A 17 -1.384 5.241 3.716 1.00 0.00 N ATOM 222 CA GLU A 17 -0.257 6.028 3.228 1.00 0.00 C ATOM 223 C GLU A 17 0.504 6.663 4.387 1.00 0.00 C ATOM 224 O GLU A 17 1.733 6.735 4.370 1.00 0.00 O ATOM 225 CB GLU A 17 -0.746 7.113 2.265 1.00 0.00 C ATOM 226 CG GLU A 17 -0.561 6.755 0.800 1.00 0.00 C ATOM 227 CD GLU A 17 -0.465 7.977 -0.092 1.00 0.00 C ATOM 228 OE1 GLU A 17 0.599 8.630 -0.092 1.00 0.00 O ATOM 229 OE2 GLU A 17 -1.455 8.280 -0.791 1.00 0.00 O ATOM 0 H GLU A 17 -2.269 5.746 3.746 1.00 0.00 H new ATOM 0 HA GLU A 17 0.420 5.359 2.696 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -1.802 7.304 2.453 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -0.212 8.040 2.474 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.343 6.156 0.688 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -1.396 6.136 0.473 1.00 0.00 H new ATOM 236 N TYR A 18 -0.232 7.122 5.393 1.00 0.00 N ATOM 237 CA TYR A 18 0.374 7.751 6.560 1.00 0.00 C ATOM 238 C TYR A 18 1.292 6.775 7.291 1.00 0.00 C ATOM 239 O TYR A 18 2.272 7.181 7.915 1.00 0.00 O ATOM 240 CB TYR A 18 -0.709 8.259 7.513 1.00 0.00 C ATOM 241 CG TYR A 18 -0.199 9.246 8.540 1.00 0.00 C ATOM 242 CD1 TYR A 18 0.526 8.816 9.643 1.00 0.00 C ATOM 243 CD2 TYR A 18 -0.442 10.607 8.404 1.00 0.00 C ATOM 244 CE1 TYR A 18 0.994 9.714 10.584 1.00 0.00 C ATOM 245 CE2 TYR A 18 0.023 11.512 9.340 1.00 0.00 C ATOM 246 CZ TYR A 18 0.739 11.060 10.427 1.00 0.00 C ATOM 247 OH TYR A 18 1.204 11.958 11.361 1.00 0.00 O ATOM 0 H TYR A 18 -1.250 7.070 5.424 1.00 0.00 H new ATOM 0 HA TYR A 18 0.971 8.595 6.215 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -1.501 8.730 6.931 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.155 7.409 8.029 1.00 0.00 H new ATOM 0 HD1 TYR A 18 0.728 7.762 9.768 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -1.003 10.964 7.553 1.00 0.00 H new ATOM 0 HE1 TYR A 18 1.556 9.363 11.437 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -0.174 12.567 9.220 1.00 0.00 H new ATOM 0 HH TYR A 18 0.940 12.866 11.102 1.00 0.00 H new ATOM 257 N ASN A 19 0.969 5.488 7.207 1.00 0.00 N ATOM 258 CA ASN A 19 1.768 4.458 7.860 1.00 0.00 C ATOM 259 C ASN A 19 2.795 3.865 6.899 1.00 0.00 C ATOM 260 O ASN A 19 3.306 2.767 7.125 1.00 0.00 O ATOM 261 CB ASN A 19 0.864 3.351 8.404 1.00 0.00 C ATOM 262 CG ASN A 19 0.087 3.788 9.630 1.00 0.00 C ATOM 263 OD1 ASN A 19 0.482 3.506 10.762 1.00 0.00 O ATOM 264 ND2 ASN A 19 -1.025 4.480 9.412 1.00 0.00 N ATOM 0 H ASN A 19 0.161 5.135 6.694 1.00 0.00 H new ATOM 0 HA ASN A 19 2.303 4.924 8.688 1.00 0.00 H new ATOM 0 HB2 ASN A 19 0.166 3.041 7.626 1.00 0.00 H new ATOM 0 HB3 ASN A 19 1.471 2.480 8.653 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -1.589 4.800 10.199 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -1.315 4.691 8.457 1.00 0.00 H new ATOM 271 N PHE A 20 3.093 4.593 5.826 1.00 0.00 N ATOM 272 CA PHE A 20 4.059 4.131 4.835 1.00 0.00 C ATOM 273 C PHE A 20 5.246 5.086 4.738 1.00 0.00 C ATOM 274 O PHE A 20 6.364 4.671 4.430 1.00 0.00 O ATOM 275 CB PHE A 20 3.389 3.995 3.466 1.00 0.00 C ATOM 276 CG PHE A 20 4.274 3.370 2.425 1.00 0.00 C ATOM 277 CD1 PHE A 20 4.941 2.183 2.684 1.00 0.00 C ATOM 278 CD2 PHE A 20 4.439 3.971 1.187 1.00 0.00 C ATOM 279 CE1 PHE A 20 5.755 1.606 1.728 1.00 0.00 C ATOM 280 CE2 PHE A 20 5.253 3.399 0.227 1.00 0.00 C ATOM 281 CZ PHE A 20 5.911 2.215 0.499 1.00 0.00 C ATOM 0 H PHE A 20 2.680 5.503 5.621 1.00 0.00 H new ATOM 0 HA PHE A 20 4.427 3.156 5.154 1.00 0.00 H new ATOM 0 HB2 PHE A 20 2.485 3.395 3.571 1.00 0.00 H new ATOM 0 HB3 PHE A 20 3.079 4.982 3.123 1.00 0.00 H new ATOM 0 HD1 PHE A 20 4.823 1.703 3.644 1.00 0.00 H new ATOM 0 HD2 PHE A 20 3.926 4.896 0.970 1.00 0.00 H new ATOM 0 HE1 PHE A 20 6.268 0.680 1.942 1.00 0.00 H new ATOM 0 HE2 PHE A 20 5.374 3.877 -0.734 1.00 0.00 H new ATOM 0 HZ PHE A 20 6.547 1.766 -0.250 1.00 0.00 H new ATOM 291 N ASN A 21 4.997 6.367 4.996 1.00 0.00 N ATOM 292 CA ASN A 21 6.047 7.377 4.933 1.00 0.00 C ATOM 293 C ASN A 21 6.301 7.998 6.304 1.00 0.00 C ATOM 294 O ASN A 21 7.435 8.334 6.642 1.00 0.00 O ATOM 295 CB ASN A 21 5.670 8.469 3.930 1.00 0.00 C ATOM 296 CG ASN A 21 5.452 7.921 2.533 1.00 0.00 C ATOM 297 OD1 ASN A 21 6.301 8.077 1.654 1.00 0.00 O ATOM 298 ND2 ASN A 21 4.311 7.278 2.321 1.00 0.00 N ATOM 0 H ASN A 21 4.078 6.729 5.250 1.00 0.00 H new ATOM 0 HA ASN A 21 6.964 6.887 4.606 1.00 0.00 H new ATOM 0 HB2 ASN A 21 4.762 8.970 4.267 1.00 0.00 H new ATOM 0 HB3 ASN A 21 6.458 9.222 3.903 1.00 0.00 H new ATOM 0 HD21 ASN A 21 4.108 6.889 1.400 1.00 0.00 H new ATOM 0 HD22 ASN A 21 3.637 7.173 3.079 1.00 0.00 H new ATOM 305 N LYS A 22 5.238 8.154 7.088 1.00 0.00 N ATOM 306 CA LYS A 22 5.351 8.742 8.418 1.00 0.00 C ATOM 307 C LYS A 22 5.448 7.664 9.496 1.00 0.00 C ATOM 308 O LYS A 22 5.110 7.904 10.655 1.00 0.00 O ATOM 309 CB LYS A 22 4.153 9.651 8.698 1.00 0.00 C ATOM 310 CG LYS A 22 3.974 10.756 7.670 1.00 0.00 C ATOM 311 CD LYS A 22 2.942 10.380 6.620 1.00 0.00 C ATOM 312 CE LYS A 22 3.178 11.124 5.316 1.00 0.00 C ATOM 313 NZ LYS A 22 2.560 12.479 5.329 1.00 0.00 N ATOM 0 H LYS A 22 4.291 7.882 6.826 1.00 0.00 H new ATOM 0 HA LYS A 22 6.267 9.333 8.445 1.00 0.00 H new ATOM 0 HB2 LYS A 22 3.247 9.045 8.729 1.00 0.00 H new ATOM 0 HB3 LYS A 22 4.271 10.100 9.684 1.00 0.00 H new ATOM 0 HG2 LYS A 22 3.667 11.674 8.171 1.00 0.00 H new ATOM 0 HG3 LYS A 22 4.929 10.962 7.186 1.00 0.00 H new ATOM 0 HD2 LYS A 22 2.980 9.306 6.439 1.00 0.00 H new ATOM 0 HD3 LYS A 22 1.943 10.605 6.993 1.00 0.00 H new ATOM 0 HE2 LYS A 22 4.250 11.216 5.139 1.00 0.00 H new ATOM 0 HE3 LYS A 22 2.767 10.546 4.489 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 2.744 12.953 4.422 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 1.534 12.391 5.472 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 2.970 13.040 6.102 1.00 0.00 H new ATOM 327 N VAL A 23 5.911 6.479 9.109 1.00 0.00 N ATOM 328 CA VAL A 23 6.052 5.372 10.049 1.00 0.00 C ATOM 329 C VAL A 23 7.107 4.379 9.571 1.00 0.00 C ATOM 330 O VAL A 23 8.183 4.270 10.161 1.00 0.00 O ATOM 331 CB VAL A 23 4.715 4.632 10.254 1.00 0.00 C ATOM 332 CG1 VAL A 23 4.863 3.529 11.291 1.00 0.00 C ATOM 333 CG2 VAL A 23 3.621 5.608 10.659 1.00 0.00 C ATOM 0 H VAL A 23 6.194 6.261 8.154 1.00 0.00 H new ATOM 0 HA VAL A 23 6.366 5.801 11.000 1.00 0.00 H new ATOM 0 HB VAL A 23 4.430 4.172 9.308 1.00 0.00 H new ATOM 0 HG11 VAL A 23 3.908 3.020 11.420 1.00 0.00 H new ATOM 0 HG12 VAL A 23 5.613 2.813 10.956 1.00 0.00 H new ATOM 0 HG13 VAL A 23 5.174 3.963 12.241 1.00 0.00 H new ATOM 0 HG21 VAL A 23 2.685 5.068 10.799 1.00 0.00 H new ATOM 0 HG22 VAL A 23 3.899 6.100 11.591 1.00 0.00 H new ATOM 0 HG23 VAL A 23 3.494 6.357 9.877 1.00 0.00 H new ATOM 343 N ASN A 24 6.792 3.656 8.501 1.00 0.00 N ATOM 344 CA ASN A 24 7.715 2.671 7.947 1.00 0.00 C ATOM 345 C ASN A 24 7.172 2.090 6.646 1.00 0.00 C ATOM 346 O ASN A 24 5.969 2.139 6.386 1.00 0.00 O ATOM 347 CB ASN A 24 7.961 1.549 8.956 1.00 0.00 C ATOM 348 CG ASN A 24 6.688 0.812 9.323 1.00 0.00 C ATOM 349 OD1 ASN A 24 5.870 0.494 8.459 1.00 0.00 O ATOM 350 ND2 ASN A 24 6.513 0.535 10.610 1.00 0.00 N ATOM 0 H ASN A 24 5.906 3.733 8.001 1.00 0.00 H new ATOM 0 HA ASN A 24 8.659 3.173 7.734 1.00 0.00 H new ATOM 0 HB2 ASN A 24 8.680 0.842 8.541 1.00 0.00 H new ATOM 0 HB3 ASN A 24 8.409 1.967 9.858 1.00 0.00 H new ATOM 0 HD21 ASN A 24 5.675 0.040 10.916 1.00 0.00 H new ATOM 0 HD22 ASN A 24 7.216 0.817 11.293 1.00 0.00 H new ATOM 357 N LYS A 25 8.066 1.541 5.831 1.00 0.00 N ATOM 358 CA LYS A 25 7.676 0.950 4.556 1.00 0.00 C ATOM 359 C LYS A 25 7.599 -0.570 4.663 1.00 0.00 C ATOM 360 O LYS A 25 6.756 -1.203 4.027 1.00 0.00 O ATOM 361 CB LYS A 25 8.670 1.347 3.463 1.00 0.00 C ATOM 362 CG LYS A 25 8.661 2.833 3.145 1.00 0.00 C ATOM 363 CD LYS A 25 9.544 3.613 4.106 1.00 0.00 C ATOM 364 CE LYS A 25 10.301 4.722 3.393 1.00 0.00 C ATOM 365 NZ LYS A 25 10.407 5.949 4.229 1.00 0.00 N ATOM 0 H LYS A 25 9.065 1.493 6.030 1.00 0.00 H new ATOM 0 HA LYS A 25 6.688 1.328 4.294 1.00 0.00 H new ATOM 0 HB2 LYS A 25 9.674 1.056 3.773 1.00 0.00 H new ATOM 0 HB3 LYS A 25 8.442 0.788 2.555 1.00 0.00 H new ATOM 0 HG2 LYS A 25 9.006 2.990 2.123 1.00 0.00 H new ATOM 0 HG3 LYS A 25 7.640 3.212 3.198 1.00 0.00 H new ATOM 0 HD2 LYS A 25 8.931 4.041 4.899 1.00 0.00 H new ATOM 0 HD3 LYS A 25 10.253 2.935 4.582 1.00 0.00 H new ATOM 0 HE2 LYS A 25 11.300 4.371 3.135 1.00 0.00 H new ATOM 0 HE3 LYS A 25 9.796 4.963 2.458 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 10.930 6.681 3.707 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 9.454 6.299 4.455 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 10.911 5.726 5.111 1.00 0.00 H new ATOM 379 N HIS A 26 8.482 -1.147 5.470 1.00 0.00 N ATOM 380 CA HIS A 26 8.514 -2.593 5.659 1.00 0.00 C ATOM 381 C HIS A 26 8.255 -2.954 7.121 1.00 0.00 C ATOM 382 O HIS A 26 9.148 -3.437 7.818 1.00 0.00 O ATOM 383 CB HIS A 26 9.863 -3.158 5.211 1.00 0.00 C ATOM 384 CG HIS A 26 9.951 -3.399 3.736 1.00 0.00 C ATOM 385 ND1 HIS A 26 9.490 -4.550 3.133 1.00 0.00 N ATOM 386 CD2 HIS A 26 10.452 -2.629 2.741 1.00 0.00 C ATOM 387 CE1 HIS A 26 9.704 -4.478 1.831 1.00 0.00 C ATOM 388 NE2 HIS A 26 10.286 -3.323 1.568 1.00 0.00 N ATOM 0 H HIS A 26 9.185 -0.636 6.004 1.00 0.00 H new ATOM 0 HA HIS A 26 7.725 -3.033 5.049 1.00 0.00 H new ATOM 0 HB2 HIS A 26 10.653 -2.467 5.506 1.00 0.00 H new ATOM 0 HB3 HIS A 26 10.047 -4.095 5.736 1.00 0.00 H new ATOM 0 HD2 HIS A 26 10.899 -1.652 2.850 1.00 0.00 H new ATOM 0 HE1 HIS A 26 9.446 -5.235 1.106 1.00 0.00 H new ATOM 0 HE2 HIS A 26 10.567 -2.998 0.643 1.00 0.00 H new ATOM 397 N PRO A 27 7.023 -2.724 7.606 1.00 0.00 N ATOM 398 CA PRO A 27 6.652 -3.027 8.992 1.00 0.00 C ATOM 399 C PRO A 27 6.575 -4.527 9.257 1.00 0.00 C ATOM 400 O PRO A 27 6.852 -5.339 8.374 1.00 0.00 O ATOM 401 CB PRO A 27 5.270 -2.387 9.139 1.00 0.00 C ATOM 402 CG PRO A 27 4.719 -2.348 7.757 1.00 0.00 C ATOM 403 CD PRO A 27 5.898 -2.150 6.844 1.00 0.00 C ATOM 0 HA PRO A 27 7.388 -2.650 9.702 1.00 0.00 H new ATOM 0 HB2 PRO A 27 4.632 -2.971 9.803 1.00 0.00 H new ATOM 0 HB3 PRO A 27 5.341 -1.386 9.565 1.00 0.00 H new ATOM 0 HG2 PRO A 27 4.194 -3.273 7.520 1.00 0.00 H new ATOM 0 HG3 PRO A 27 4.000 -1.536 7.647 1.00 0.00 H new ATOM 0 HD2 PRO A 27 5.757 -2.659 5.891 1.00 0.00 H new ATOM 0 HD3 PRO A 27 6.061 -1.095 6.621 1.00 0.00 H new ATOM 411 N ASP A 28 6.197 -4.886 10.480 1.00 0.00 N ATOM 412 CA ASP A 28 6.082 -6.288 10.865 1.00 0.00 C ATOM 413 C ASP A 28 4.619 -6.687 11.036 1.00 0.00 C ATOM 414 O ASP A 28 3.752 -5.833 11.216 1.00 0.00 O ATOM 415 CB ASP A 28 6.850 -6.551 12.164 1.00 0.00 C ATOM 416 CG ASP A 28 6.680 -5.436 13.179 1.00 0.00 C ATOM 417 OD1 ASP A 28 7.036 -4.283 12.858 1.00 0.00 O ATOM 418 OD2 ASP A 28 6.193 -5.718 14.293 1.00 0.00 O ATOM 0 H ASP A 28 5.965 -4.225 11.221 1.00 0.00 H new ATOM 0 HA ASP A 28 6.515 -6.893 10.068 1.00 0.00 H new ATOM 0 HB2 ASP A 28 6.508 -7.489 12.600 1.00 0.00 H new ATOM 0 HB3 ASP A 28 7.909 -6.672 11.937 1.00 0.00 H new ATOM 423 N PRO A 29 4.324 -7.998 10.986 1.00 0.00 N ATOM 424 CA PRO A 29 2.958 -8.507 11.138 1.00 0.00 C ATOM 425 C PRO A 29 2.287 -7.983 12.404 1.00 0.00 C ATOM 426 O PRO A 29 1.062 -7.893 12.476 1.00 0.00 O ATOM 427 CB PRO A 29 3.135 -10.032 11.212 1.00 0.00 C ATOM 428 CG PRO A 29 4.598 -10.258 11.411 1.00 0.00 C ATOM 429 CD PRO A 29 5.288 -9.086 10.779 1.00 0.00 C ATOM 0 HA PRO A 29 2.315 -8.188 10.318 1.00 0.00 H new ATOM 0 HB2 PRO A 29 2.558 -10.454 12.035 1.00 0.00 H new ATOM 0 HB3 PRO A 29 2.785 -10.512 10.298 1.00 0.00 H new ATOM 0 HG2 PRO A 29 4.841 -10.328 12.471 1.00 0.00 H new ATOM 0 HG3 PRO A 29 4.915 -11.193 10.949 1.00 0.00 H new ATOM 0 HD2 PRO A 29 6.246 -8.875 11.254 1.00 0.00 H new ATOM 0 HD3 PRO A 29 5.488 -9.255 9.721 1.00 0.00 H new ATOM 437 N THR A 30 3.098 -7.635 13.397 1.00 0.00 N ATOM 438 CA THR A 30 2.582 -7.116 14.659 1.00 0.00 C ATOM 439 C THR A 30 2.061 -5.694 14.485 1.00 0.00 C ATOM 440 O THR A 30 1.028 -5.326 15.045 1.00 0.00 O ATOM 441 CB THR A 30 3.672 -7.147 15.731 1.00 0.00 C ATOM 442 OG1 THR A 30 4.289 -8.420 15.784 1.00 0.00 O ATOM 443 CG2 THR A 30 3.156 -6.828 17.118 1.00 0.00 C ATOM 0 H THR A 30 4.115 -7.703 13.353 1.00 0.00 H new ATOM 0 HA THR A 30 1.755 -7.751 14.976 1.00 0.00 H new ATOM 0 HB THR A 30 4.385 -6.376 15.440 1.00 0.00 H new ATOM 0 HG1 THR A 30 4.984 -8.418 16.475 1.00 0.00 H new ATOM 0 HG21 THR A 30 3.980 -6.867 17.831 1.00 0.00 H new ATOM 0 HG22 THR A 30 2.719 -5.829 17.123 1.00 0.00 H new ATOM 0 HG23 THR A 30 2.397 -7.557 17.401 1.00 0.00 H new ATOM 451 N THR A 31 2.785 -4.897 13.706 1.00 0.00 N ATOM 452 CA THR A 31 2.398 -3.514 13.456 1.00 0.00 C ATOM 453 C THR A 31 1.333 -3.436 12.365 1.00 0.00 C ATOM 454 O THR A 31 0.476 -2.553 12.382 1.00 0.00 O ATOM 455 CB THR A 31 3.618 -2.685 13.051 1.00 0.00 C ATOM 456 OG1 THR A 31 4.625 -2.760 14.045 1.00 0.00 O ATOM 457 CG2 THR A 31 3.302 -1.223 12.827 1.00 0.00 C ATOM 0 H THR A 31 3.643 -5.186 13.237 1.00 0.00 H new ATOM 0 HA THR A 31 1.981 -3.108 14.378 1.00 0.00 H new ATOM 0 HB THR A 31 3.959 -3.113 12.108 1.00 0.00 H new ATOM 0 HG1 THR A 31 5.440 -3.142 13.657 1.00 0.00 H new ATOM 0 HG21 THR A 31 4.211 -0.694 12.543 1.00 0.00 H new ATOM 0 HG22 THR A 31 2.563 -1.128 12.031 1.00 0.00 H new ATOM 0 HG23 THR A 31 2.904 -0.792 13.745 1.00 0.00 H new ATOM 465 N LEU A 32 1.394 -4.368 11.420 1.00 0.00 N ATOM 466 CA LEU A 32 0.435 -4.407 10.322 1.00 0.00 C ATOM 467 C LEU A 32 -0.988 -4.563 10.847 1.00 0.00 C ATOM 468 O LEU A 32 -1.936 -4.028 10.271 1.00 0.00 O ATOM 469 CB LEU A 32 0.767 -5.557 9.368 1.00 0.00 C ATOM 470 CG LEU A 32 0.375 -5.323 7.908 1.00 0.00 C ATOM 471 CD1 LEU A 32 1.164 -4.162 7.324 1.00 0.00 C ATOM 472 CD2 LEU A 32 0.596 -6.585 7.089 1.00 0.00 C ATOM 0 H LEU A 32 2.097 -5.106 11.392 1.00 0.00 H new ATOM 0 HA LEU A 32 0.502 -3.463 9.781 1.00 0.00 H new ATOM 0 HB2 LEU A 32 1.839 -5.748 9.414 1.00 0.00 H new ATOM 0 HB3 LEU A 32 0.267 -6.458 9.722 1.00 0.00 H new ATOM 0 HG LEU A 32 -0.685 -5.071 7.871 1.00 0.00 H new ATOM 0 HD11 LEU A 32 0.872 -4.010 6.285 1.00 0.00 H new ATOM 0 HD12 LEU A 32 0.957 -3.257 7.895 1.00 0.00 H new ATOM 0 HD13 LEU A 32 2.230 -4.385 7.373 1.00 0.00 H new ATOM 0 HD21 LEU A 32 0.312 -6.401 6.053 1.00 0.00 H new ATOM 0 HD22 LEU A 32 1.648 -6.867 7.132 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -0.013 -7.393 7.494 1.00 0.00 H new ATOM 484 N CYS A 33 -1.131 -5.298 11.945 1.00 0.00 N ATOM 485 CA CYS A 33 -2.438 -5.524 12.550 1.00 0.00 C ATOM 486 C CYS A 33 -2.995 -4.230 13.135 1.00 0.00 C ATOM 487 O CYS A 33 -4.207 -4.009 13.137 1.00 0.00 O ATOM 488 CB CYS A 33 -2.343 -6.592 13.641 1.00 0.00 C ATOM 489 SG CYS A 33 -3.924 -6.994 14.419 1.00 0.00 S ATOM 0 H CYS A 33 -0.357 -5.747 12.434 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.116 -5.873 11.771 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.921 -7.500 13.210 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -1.649 -6.251 14.409 1.00 0.00 H new ATOM 0 HG CYS A 33 -4.748 -6.000 14.267 1.00 0.00 H new ATOM 495 N LEU A 34 -2.103 -3.379 13.632 1.00 0.00 N ATOM 496 CA LEU A 34 -2.505 -2.107 14.220 1.00 0.00 C ATOM 497 C LEU A 34 -3.002 -1.145 13.146 1.00 0.00 C ATOM 498 O LEU A 34 -3.902 -0.340 13.387 1.00 0.00 O ATOM 499 CB LEU A 34 -1.335 -1.479 14.979 1.00 0.00 C ATOM 500 CG LEU A 34 -0.664 -2.392 16.007 1.00 0.00 C ATOM 501 CD1 LEU A 34 0.776 -1.963 16.242 1.00 0.00 C ATOM 502 CD2 LEU A 34 -1.444 -2.385 17.313 1.00 0.00 C ATOM 0 H LEU A 34 -1.097 -3.548 13.639 1.00 0.00 H new ATOM 0 HA LEU A 34 -3.320 -2.300 14.917 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -0.584 -1.157 14.257 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -1.691 -0.584 15.489 1.00 0.00 H new ATOM 0 HG LEU A 34 -0.659 -3.409 15.614 1.00 0.00 H new ATOM 0 HD11 LEU A 34 1.237 -2.624 16.976 1.00 0.00 H new ATOM 0 HD12 LEU A 34 1.330 -2.019 15.305 1.00 0.00 H new ATOM 0 HD13 LEU A 34 0.794 -0.939 16.614 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -0.953 -3.039 18.033 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -1.480 -1.370 17.710 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -2.459 -2.740 17.133 1.00 0.00 H new ATOM 514 N ILE A 35 -2.411 -1.235 11.959 1.00 0.00 N ATOM 515 CA ILE A 35 -2.793 -0.374 10.847 1.00 0.00 C ATOM 516 C ILE A 35 -4.085 -0.855 10.197 1.00 0.00 C ATOM 517 O ILE A 35 -4.968 -0.057 9.880 1.00 0.00 O ATOM 518 CB ILE A 35 -1.686 -0.312 9.778 1.00 0.00 C ATOM 519 CG1 ILE A 35 -0.332 -0.025 10.428 1.00 0.00 C ATOM 520 CG2 ILE A 35 -2.014 0.746 8.735 1.00 0.00 C ATOM 521 CD1 ILE A 35 0.847 -0.348 9.537 1.00 0.00 C ATOM 0 H ILE A 35 -1.665 -1.896 11.743 1.00 0.00 H new ATOM 0 HA ILE A 35 -2.946 0.624 11.259 1.00 0.00 H new ATOM 0 HB ILE A 35 -1.630 -1.280 9.280 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -0.288 1.028 10.707 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -0.250 -0.603 11.349 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -1.222 0.777 7.987 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -2.960 0.500 8.252 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -2.096 1.720 9.218 1.00 0.00 H new ATOM 0 HD11 ILE A 35 1.774 -0.120 10.063 1.00 0.00 H new ATOM 0 HD12 ILE A 35 0.828 -1.407 9.278 1.00 0.00 H new ATOM 0 HD13 ILE A 35 0.790 0.249 8.627 1.00 0.00 H new ATOM 533 N ALA A 36 -4.191 -2.166 10.002 1.00 0.00 N ATOM 534 CA ALA A 36 -5.377 -2.753 9.390 1.00 0.00 C ATOM 535 C ALA A 36 -6.612 -2.518 10.253 1.00 0.00 C ATOM 536 O ALA A 36 -7.694 -2.234 9.739 1.00 0.00 O ATOM 537 CB ALA A 36 -5.168 -4.242 9.160 1.00 0.00 C ATOM 0 H ALA A 36 -3.471 -2.841 10.259 1.00 0.00 H new ATOM 0 HA ALA A 36 -5.539 -2.266 8.428 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -6.061 -4.668 8.703 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -4.315 -4.392 8.499 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -4.979 -4.734 10.114 1.00 0.00 H new ATOM 543 N ALA A 37 -6.442 -2.636 11.565 1.00 0.00 N ATOM 544 CA ALA A 37 -7.543 -2.435 12.499 1.00 0.00 C ATOM 545 C ALA A 37 -7.937 -0.964 12.573 1.00 0.00 C ATOM 546 O ALA A 37 -9.102 -0.632 12.790 1.00 0.00 O ATOM 547 CB ALA A 37 -7.166 -2.952 13.879 1.00 0.00 C ATOM 0 H ALA A 37 -5.552 -2.870 12.006 1.00 0.00 H new ATOM 0 HA ALA A 37 -8.403 -2.997 12.135 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -7.998 -2.795 14.566 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -6.940 -4.017 13.819 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -6.290 -2.415 14.242 1.00 0.00 H new ATOM 553 N GLU A 38 -6.956 -0.085 12.391 1.00 0.00 N ATOM 554 CA GLU A 38 -7.199 1.352 12.437 1.00 0.00 C ATOM 555 C GLU A 38 -8.196 1.770 11.361 1.00 0.00 C ATOM 556 O GLU A 38 -9.258 2.315 11.663 1.00 0.00 O ATOM 557 CB GLU A 38 -5.887 2.117 12.258 1.00 0.00 C ATOM 558 CG GLU A 38 -5.813 3.399 13.072 1.00 0.00 C ATOM 559 CD GLU A 38 -4.489 4.119 12.908 1.00 0.00 C ATOM 560 OE1 GLU A 38 -3.454 3.433 12.775 1.00 0.00 O ATOM 561 OE2 GLU A 38 -4.488 5.367 12.911 1.00 0.00 O ATOM 0 H GLU A 38 -5.986 -0.343 12.210 1.00 0.00 H new ATOM 0 HA GLU A 38 -7.622 1.593 13.412 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -5.057 1.469 12.540 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -5.758 2.359 11.203 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -6.623 4.063 12.771 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -5.967 3.165 14.125 1.00 0.00 H new ATOM 568 N ALA A 39 -7.848 1.511 10.106 1.00 0.00 N ATOM 569 CA ALA A 39 -8.713 1.860 8.985 1.00 0.00 C ATOM 570 C ALA A 39 -9.901 0.909 8.893 1.00 0.00 C ATOM 571 O ALA A 39 -11.021 1.329 8.603 1.00 0.00 O ATOM 572 CB ALA A 39 -7.921 1.847 7.686 1.00 0.00 C ATOM 0 H ALA A 39 -6.973 1.060 9.839 1.00 0.00 H new ATOM 0 HA ALA A 39 -9.099 2.866 9.153 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -8.578 2.109 6.857 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -7.108 2.571 7.748 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -7.508 0.852 7.521 1.00 0.00 H new ATOM 578 N GLY A 40 -9.648 -0.372 9.140 1.00 0.00 N ATOM 579 CA GLY A 40 -10.707 -1.362 9.079 1.00 0.00 C ATOM 580 C GLY A 40 -10.372 -2.530 8.168 1.00 0.00 C ATOM 581 O GLY A 40 -11.161 -3.465 8.035 1.00 0.00 O ATOM 0 H GLY A 40 -8.729 -0.742 9.381 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -10.906 -1.736 10.083 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -11.623 -0.886 8.729 1.00 0.00 H new ATOM 585 N LEU A 41 -9.201 -2.479 7.537 1.00 0.00 N ATOM 586 CA LEU A 41 -8.772 -3.543 6.637 1.00 0.00 C ATOM 587 C LEU A 41 -8.140 -4.691 7.416 1.00 0.00 C ATOM 588 O LEU A 41 -8.150 -4.700 8.647 1.00 0.00 O ATOM 589 CB LEU A 41 -7.779 -2.999 5.609 1.00 0.00 C ATOM 590 CG LEU A 41 -8.240 -1.747 4.863 1.00 0.00 C ATOM 591 CD1 LEU A 41 -7.043 -0.935 4.392 1.00 0.00 C ATOM 592 CD2 LEU A 41 -9.125 -2.126 3.685 1.00 0.00 C ATOM 0 H LEU A 41 -8.534 -1.713 7.633 1.00 0.00 H new ATOM 0 HA LEU A 41 -9.651 -3.923 6.116 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -6.840 -2.776 6.116 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -7.569 -3.781 4.880 1.00 0.00 H new ATOM 0 HG LEU A 41 -8.823 -1.132 5.549 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -7.391 -0.048 3.863 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -6.446 -0.634 5.253 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -6.433 -1.541 3.722 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -9.445 -1.223 3.165 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -8.565 -2.761 2.999 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -10.000 -2.666 4.046 1.00 0.00 H new ATOM 604 N THR A 42 -7.588 -5.658 6.690 1.00 0.00 N ATOM 605 CA THR A 42 -6.949 -6.812 7.313 1.00 0.00 C ATOM 606 C THR A 42 -5.448 -6.819 7.035 1.00 0.00 C ATOM 607 O THR A 42 -4.964 -6.088 6.170 1.00 0.00 O ATOM 608 CB THR A 42 -7.579 -8.108 6.802 1.00 0.00 C ATOM 609 OG1 THR A 42 -7.299 -8.294 5.426 1.00 0.00 O ATOM 610 CG2 THR A 42 -9.082 -8.150 6.975 1.00 0.00 C ATOM 0 H THR A 42 -7.570 -5.666 5.670 1.00 0.00 H new ATOM 0 HA THR A 42 -7.101 -6.742 8.390 1.00 0.00 H new ATOM 0 HB THR A 42 -7.137 -8.902 7.405 1.00 0.00 H new ATOM 0 HG1 THR A 42 -7.709 -9.129 5.119 1.00 0.00 H new ATOM 0 HG21 THR A 42 -9.466 -9.096 6.592 1.00 0.00 H new ATOM 0 HG22 THR A 42 -9.329 -8.059 8.033 1.00 0.00 H new ATOM 0 HG23 THR A 42 -9.535 -7.325 6.425 1.00 0.00 H new ATOM 618 N GLU A 43 -4.718 -7.648 7.772 1.00 0.00 N ATOM 619 CA GLU A 43 -3.273 -7.750 7.605 1.00 0.00 C ATOM 620 C GLU A 43 -2.920 -8.190 6.187 1.00 0.00 C ATOM 621 O GLU A 43 -1.878 -7.813 5.652 1.00 0.00 O ATOM 622 CB GLU A 43 -2.690 -8.736 8.620 1.00 0.00 C ATOM 623 CG GLU A 43 -2.138 -8.068 9.869 1.00 0.00 C ATOM 624 CD GLU A 43 -2.380 -8.885 11.122 1.00 0.00 C ATOM 625 OE1 GLU A 43 -3.468 -8.749 11.720 1.00 0.00 O ATOM 626 OE2 GLU A 43 -1.480 -9.663 11.506 1.00 0.00 O ATOM 0 H GLU A 43 -5.103 -8.260 8.492 1.00 0.00 H new ATOM 0 HA GLU A 43 -2.840 -6.765 7.778 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -3.464 -9.446 8.910 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -1.895 -9.308 8.143 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -1.067 -7.906 9.747 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -2.598 -7.087 9.985 1.00 0.00 H new ATOM 633 N GLU A 44 -3.794 -8.990 5.586 1.00 0.00 N ATOM 634 CA GLU A 44 -3.574 -9.481 4.230 1.00 0.00 C ATOM 635 C GLU A 44 -3.680 -8.347 3.217 1.00 0.00 C ATOM 636 O GLU A 44 -2.857 -8.233 2.308 1.00 0.00 O ATOM 637 CB GLU A 44 -4.584 -10.578 3.892 1.00 0.00 C ATOM 638 CG GLU A 44 -4.294 -11.289 2.580 1.00 0.00 C ATOM 639 CD GLU A 44 -5.185 -12.496 2.361 1.00 0.00 C ATOM 640 OE1 GLU A 44 -4.803 -13.603 2.795 1.00 0.00 O ATOM 641 OE2 GLU A 44 -6.265 -12.334 1.756 1.00 0.00 O ATOM 0 H GLU A 44 -4.661 -9.312 6.016 1.00 0.00 H new ATOM 0 HA GLU A 44 -2.567 -9.896 4.180 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -4.595 -11.311 4.698 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -5.581 -10.140 3.846 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -4.427 -10.589 1.755 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -3.251 -11.605 2.565 1.00 0.00 H new ATOM 648 N GLN A 45 -4.698 -7.508 3.379 1.00 0.00 N ATOM 649 CA GLN A 45 -4.912 -6.381 2.478 1.00 0.00 C ATOM 650 C GLN A 45 -3.824 -5.328 2.656 1.00 0.00 C ATOM 651 O GLN A 45 -3.380 -4.709 1.689 1.00 0.00 O ATOM 652 CB GLN A 45 -6.287 -5.758 2.726 1.00 0.00 C ATOM 653 CG GLN A 45 -7.391 -6.358 1.871 1.00 0.00 C ATOM 654 CD GLN A 45 -8.754 -6.263 2.528 1.00 0.00 C ATOM 655 OE1 GLN A 45 -8.964 -5.458 3.434 1.00 0.00 O ATOM 656 NE2 GLN A 45 -9.689 -7.088 2.071 1.00 0.00 N ATOM 0 H GLN A 45 -5.388 -7.587 4.126 1.00 0.00 H new ATOM 0 HA GLN A 45 -4.868 -6.752 1.454 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -6.547 -5.879 3.778 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -6.231 -4.687 2.533 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -7.419 -5.846 0.909 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -7.161 -7.404 1.669 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -9.470 -7.740 1.317 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -10.626 -7.070 2.473 1.00 0.00 H new ATOM 665 N THR A 46 -3.397 -5.130 3.900 1.00 0.00 N ATOM 666 CA THR A 46 -2.360 -4.151 4.204 1.00 0.00 C ATOM 667 C THR A 46 -1.011 -4.595 3.647 1.00 0.00 C ATOM 668 O THR A 46 -0.177 -3.768 3.281 1.00 0.00 O ATOM 669 CB THR A 46 -2.256 -3.941 5.715 1.00 0.00 C ATOM 670 OG1 THR A 46 -3.545 -3.879 6.302 1.00 0.00 O ATOM 671 CG2 THR A 46 -1.517 -2.676 6.095 1.00 0.00 C ATOM 0 H THR A 46 -3.753 -5.634 4.712 1.00 0.00 H new ATOM 0 HA THR A 46 -2.635 -3.209 3.731 1.00 0.00 H new ATOM 0 HB THR A 46 -1.692 -4.796 6.087 1.00 0.00 H new ATOM 0 HG1 THR A 46 -3.876 -4.788 6.461 1.00 0.00 H new ATOM 0 HG21 THR A 46 -1.480 -2.589 7.181 1.00 0.00 H new ATOM 0 HG22 THR A 46 -0.502 -2.715 5.699 1.00 0.00 H new ATOM 0 HG23 THR A 46 -2.036 -1.812 5.679 1.00 0.00 H new ATOM 679 N GLN A 47 -0.803 -5.906 3.589 1.00 0.00 N ATOM 680 CA GLN A 47 0.444 -6.461 3.078 1.00 0.00 C ATOM 681 C GLN A 47 0.564 -6.238 1.573 1.00 0.00 C ATOM 682 O GLN A 47 1.628 -5.871 1.072 1.00 0.00 O ATOM 683 CB GLN A 47 0.529 -7.955 3.392 1.00 0.00 C ATOM 684 CG GLN A 47 1.934 -8.427 3.730 1.00 0.00 C ATOM 685 CD GLN A 47 1.954 -9.443 4.855 1.00 0.00 C ATOM 686 OE1 GLN A 47 2.329 -9.129 5.985 1.00 0.00 O ATOM 687 NE2 GLN A 47 1.547 -10.671 4.551 1.00 0.00 N ATOM 0 H GLN A 47 -1.483 -6.604 3.890 1.00 0.00 H new ATOM 0 HA GLN A 47 1.269 -5.946 3.570 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -0.132 -8.180 4.229 1.00 0.00 H new ATOM 0 HB3 GLN A 47 0.161 -8.519 2.535 1.00 0.00 H new ATOM 0 HG2 GLN A 47 2.389 -8.865 2.842 1.00 0.00 H new ATOM 0 HG3 GLN A 47 2.544 -7.568 4.010 1.00 0.00 H new ATOM 0 HE21 GLN A 47 1.244 -10.888 3.601 1.00 0.00 H new ATOM 0 HE22 GLN A 47 1.537 -11.397 5.267 1.00 0.00 H new ATOM 696 N LYS A 48 -0.533 -6.463 0.858 1.00 0.00 N ATOM 697 CA LYS A 48 -0.551 -6.287 -0.590 1.00 0.00 C ATOM 698 C LYS A 48 -0.411 -4.815 -0.962 1.00 0.00 C ATOM 699 O LYS A 48 0.282 -4.469 -1.919 1.00 0.00 O ATOM 700 CB LYS A 48 -1.846 -6.852 -1.177 1.00 0.00 C ATOM 701 CG LYS A 48 -2.119 -8.292 -0.775 1.00 0.00 C ATOM 702 CD LYS A 48 -1.246 -9.263 -1.553 1.00 0.00 C ATOM 703 CE LYS A 48 -1.449 -10.694 -1.082 1.00 0.00 C ATOM 704 NZ LYS A 48 -0.381 -11.125 -0.139 1.00 0.00 N ATOM 0 H LYS A 48 -1.421 -6.767 1.257 1.00 0.00 H new ATOM 0 HA LYS A 48 0.297 -6.830 -1.007 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -2.682 -6.230 -0.857 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -1.800 -6.790 -2.264 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -1.937 -8.413 0.293 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -3.169 -8.526 -0.948 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -1.479 -9.192 -2.616 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -0.198 -8.986 -1.437 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -2.420 -10.782 -0.595 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -1.463 -11.361 -1.944 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -0.556 -12.106 0.159 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 0.544 -11.066 -0.611 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -0.384 -10.504 0.696 1.00 0.00 H new ATOM 718 N TRP A 49 -1.074 -3.952 -0.198 1.00 0.00 N ATOM 719 CA TRP A 49 -1.023 -2.516 -0.448 1.00 0.00 C ATOM 720 C TRP A 49 0.407 -1.996 -0.353 1.00 0.00 C ATOM 721 O TRP A 49 0.919 -1.384 -1.289 1.00 0.00 O ATOM 722 CB TRP A 49 -1.915 -1.773 0.551 1.00 0.00 C ATOM 723 CG TRP A 49 -2.124 -0.331 0.202 1.00 0.00 C ATOM 724 CD1 TRP A 49 -3.198 0.210 -0.443 1.00 0.00 C ATOM 725 CD2 TRP A 49 -1.234 0.755 0.480 1.00 0.00 C ATOM 726 NE1 TRP A 49 -3.031 1.566 -0.583 1.00 0.00 N ATOM 727 CE2 TRP A 49 -1.833 1.925 -0.024 1.00 0.00 C ATOM 728 CE3 TRP A 49 0.012 0.853 1.107 1.00 0.00 C ATOM 729 CZ2 TRP A 49 -1.229 3.176 0.080 1.00 0.00 C ATOM 730 CZ3 TRP A 49 0.611 2.095 1.210 1.00 0.00 C ATOM 731 CH2 TRP A 49 -0.010 3.241 0.699 1.00 0.00 C ATOM 0 H TRP A 49 -1.652 -4.222 0.598 1.00 0.00 H new ATOM 0 HA TRP A 49 -1.389 -2.335 -1.459 1.00 0.00 H new ATOM 0 HB2 TRP A 49 -2.883 -2.271 0.603 1.00 0.00 H new ATOM 0 HB3 TRP A 49 -1.469 -1.838 1.544 1.00 0.00 H new ATOM 0 HD1 TRP A 49 -4.055 -0.347 -0.793 1.00 0.00 H new ATOM 0 HE1 TRP A 49 -3.691 2.202 -1.030 1.00 0.00 H new ATOM 0 HE3 TRP A 49 0.498 -0.026 1.504 1.00 0.00 H new ATOM 0 HZ2 TRP A 49 -1.705 4.062 -0.313 1.00 0.00 H new ATOM 0 HZ3 TRP A 49 1.573 2.182 1.692 1.00 0.00 H new ATOM 0 HH2 TRP A 49 0.483 4.197 0.795 1.00 0.00 H new ATOM 742 N PHE A 50 1.048 -2.246 0.784 1.00 0.00 N ATOM 743 CA PHE A 50 2.421 -1.804 1.002 1.00 0.00 C ATOM 744 C PHE A 50 3.372 -2.466 0.011 1.00 0.00 C ATOM 745 O PHE A 50 4.373 -1.875 -0.393 1.00 0.00 O ATOM 746 CB PHE A 50 2.858 -2.118 2.433 1.00 0.00 C ATOM 747 CG PHE A 50 2.416 -1.091 3.437 1.00 0.00 C ATOM 748 CD1 PHE A 50 1.076 -0.946 3.756 1.00 0.00 C ATOM 749 CD2 PHE A 50 3.343 -0.270 4.061 1.00 0.00 C ATOM 750 CE1 PHE A 50 0.667 -0.001 4.677 1.00 0.00 C ATOM 751 CE2 PHE A 50 2.939 0.676 4.984 1.00 0.00 C ATOM 752 CZ PHE A 50 1.599 0.811 5.293 1.00 0.00 C ATOM 0 H PHE A 50 0.639 -2.752 1.569 1.00 0.00 H new ATOM 0 HA PHE A 50 2.457 -0.726 0.846 1.00 0.00 H new ATOM 0 HB2 PHE A 50 2.458 -3.090 2.721 1.00 0.00 H new ATOM 0 HB3 PHE A 50 3.945 -2.198 2.463 1.00 0.00 H new ATOM 0 HD1 PHE A 50 0.342 -1.579 3.279 1.00 0.00 H new ATOM 0 HD2 PHE A 50 4.392 -0.371 3.823 1.00 0.00 H new ATOM 0 HE1 PHE A 50 -0.381 0.103 4.915 1.00 0.00 H new ATOM 0 HE2 PHE A 50 3.670 1.310 5.464 1.00 0.00 H new ATOM 0 HZ PHE A 50 1.281 1.549 6.014 1.00 0.00 H new ATOM 762 N LYS A 51 3.053 -3.696 -0.375 1.00 0.00 N ATOM 763 CA LYS A 51 3.881 -4.439 -1.319 1.00 0.00 C ATOM 764 C LYS A 51 3.806 -3.826 -2.713 1.00 0.00 C ATOM 765 O LYS A 51 4.818 -3.704 -3.403 1.00 0.00 O ATOM 766 CB LYS A 51 3.443 -5.904 -1.370 1.00 0.00 C ATOM 767 CG LYS A 51 4.354 -6.782 -2.213 1.00 0.00 C ATOM 768 CD LYS A 51 3.562 -7.636 -3.191 1.00 0.00 C ATOM 769 CE LYS A 51 4.272 -7.754 -4.530 1.00 0.00 C ATOM 770 NZ LYS A 51 3.334 -8.123 -5.626 1.00 0.00 N ATOM 0 H LYS A 51 2.228 -4.200 -0.050 1.00 0.00 H new ATOM 0 HA LYS A 51 4.914 -4.386 -0.975 1.00 0.00 H new ATOM 0 HB2 LYS A 51 3.408 -6.300 -0.355 1.00 0.00 H new ATOM 0 HB3 LYS A 51 2.430 -5.958 -1.768 1.00 0.00 H new ATOM 0 HG2 LYS A 51 5.057 -6.156 -2.763 1.00 0.00 H new ATOM 0 HG3 LYS A 51 4.944 -7.427 -1.561 1.00 0.00 H new ATOM 0 HD2 LYS A 51 3.412 -8.630 -2.769 1.00 0.00 H new ATOM 0 HD3 LYS A 51 2.574 -7.200 -3.339 1.00 0.00 H new ATOM 0 HE2 LYS A 51 4.755 -6.807 -4.769 1.00 0.00 H new ATOM 0 HE3 LYS A 51 5.060 -8.504 -4.458 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 3.857 -8.193 -6.522 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 2.892 -9.039 -5.411 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 2.597 -7.394 -5.712 1.00 0.00 H new ATOM 784 N GLN A 52 2.601 -3.444 -3.123 1.00 0.00 N ATOM 785 CA GLN A 52 2.395 -2.845 -4.436 1.00 0.00 C ATOM 786 C GLN A 52 2.817 -1.378 -4.439 1.00 0.00 C ATOM 787 O GLN A 52 3.460 -0.908 -5.379 1.00 0.00 O ATOM 788 CB GLN A 52 0.927 -2.967 -4.852 1.00 0.00 C ATOM 789 CG GLN A 52 0.645 -4.173 -5.733 1.00 0.00 C ATOM 790 CD GLN A 52 -0.837 -4.469 -5.858 1.00 0.00 C ATOM 791 OE1 GLN A 52 -1.418 -4.344 -6.935 1.00 0.00 O ATOM 792 NE2 GLN A 52 -1.456 -4.865 -4.752 1.00 0.00 N ATOM 0 H GLN A 52 1.753 -3.539 -2.565 1.00 0.00 H new ATOM 0 HA GLN A 52 3.014 -3.383 -5.153 1.00 0.00 H new ATOM 0 HB2 GLN A 52 0.308 -3.028 -3.957 1.00 0.00 H new ATOM 0 HB3 GLN A 52 0.632 -2.062 -5.383 1.00 0.00 H new ATOM 0 HG2 GLN A 52 1.062 -3.999 -6.725 1.00 0.00 H new ATOM 0 HG3 GLN A 52 1.153 -5.046 -5.322 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -0.934 -4.955 -3.880 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -2.453 -5.079 -4.774 1.00 0.00 H new ATOM 801 N ARG A 53 2.451 -0.660 -3.383 1.00 0.00 N ATOM 802 CA ARG A 53 2.791 0.754 -3.264 1.00 0.00 C ATOM 803 C ARG A 53 4.303 0.956 -3.289 1.00 0.00 C ATOM 804 O ARG A 53 4.792 2.001 -3.721 1.00 0.00 O ATOM 805 CB ARG A 53 2.208 1.333 -1.974 1.00 0.00 C ATOM 806 CG ARG A 53 1.832 2.801 -2.084 1.00 0.00 C ATOM 807 CD ARG A 53 0.512 2.984 -2.815 1.00 0.00 C ATOM 808 NE ARG A 53 0.272 4.380 -3.171 1.00 0.00 N ATOM 809 CZ ARG A 53 -0.759 4.790 -3.906 1.00 0.00 C ATOM 810 NH1 ARG A 53 -1.646 3.916 -4.365 1.00 0.00 N ATOM 811 NH2 ARG A 53 -0.903 6.079 -4.184 1.00 0.00 N ATOM 0 H ARG A 53 1.919 -1.033 -2.597 1.00 0.00 H new ATOM 0 HA ARG A 53 2.360 1.278 -4.117 1.00 0.00 H new ATOM 0 HB2 ARG A 53 1.324 0.760 -1.695 1.00 0.00 H new ATOM 0 HB3 ARG A 53 2.934 1.211 -1.170 1.00 0.00 H new ATOM 0 HG2 ARG A 53 1.760 3.235 -1.087 1.00 0.00 H new ATOM 0 HG3 ARG A 53 2.619 3.341 -2.611 1.00 0.00 H new ATOM 0 HD2 ARG A 53 0.510 2.374 -3.718 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -0.303 2.625 -2.187 1.00 0.00 H new ATOM 0 HE ARG A 53 0.933 5.081 -2.837 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -1.540 2.924 -4.155 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -2.434 4.237 -4.928 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -0.224 6.755 -3.835 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -1.693 6.394 -4.747 1.00 0.00 H new ATOM 825 N LEU A 54 5.040 -0.048 -2.824 1.00 0.00 N ATOM 826 CA LEU A 54 6.496 0.022 -2.793 1.00 0.00 C ATOM 827 C LEU A 54 7.062 0.236 -4.194 1.00 0.00 C ATOM 828 O LEU A 54 8.084 0.900 -4.366 1.00 0.00 O ATOM 829 CB LEU A 54 7.076 -1.257 -2.183 1.00 0.00 C ATOM 830 CG LEU A 54 7.514 -1.135 -0.722 1.00 0.00 C ATOM 831 CD1 LEU A 54 7.598 -2.509 -0.074 1.00 0.00 C ATOM 832 CD2 LEU A 54 8.849 -0.415 -0.625 1.00 0.00 C ATOM 0 H LEU A 54 4.652 -0.920 -2.463 1.00 0.00 H new ATOM 0 HA LEU A 54 6.781 0.873 -2.174 1.00 0.00 H new ATOM 0 HB2 LEU A 54 6.330 -2.048 -2.258 1.00 0.00 H new ATOM 0 HB3 LEU A 54 7.933 -1.570 -2.779 1.00 0.00 H new ATOM 0 HG LEU A 54 6.768 -0.548 -0.186 1.00 0.00 H new ATOM 0 HD11 LEU A 54 7.911 -2.403 0.965 1.00 0.00 H new ATOM 0 HD12 LEU A 54 6.620 -2.989 -0.111 1.00 0.00 H new ATOM 0 HD13 LEU A 54 8.323 -3.121 -0.611 1.00 0.00 H new ATOM 0 HD21 LEU A 54 9.145 -0.337 0.421 1.00 0.00 H new ATOM 0 HD22 LEU A 54 9.605 -0.975 -1.176 1.00 0.00 H new ATOM 0 HD23 LEU A 54 8.755 0.584 -1.051 1.00 0.00 H new ATOM 844 N ALA A 55 6.392 -0.331 -5.192 1.00 0.00 N ATOM 845 CA ALA A 55 6.829 -0.203 -6.576 1.00 0.00 C ATOM 846 C ALA A 55 6.866 1.259 -7.007 1.00 0.00 C ATOM 847 O ALA A 55 7.688 1.653 -7.835 1.00 0.00 O ATOM 848 CB ALA A 55 5.916 -1.002 -7.495 1.00 0.00 C ATOM 0 H ALA A 55 5.544 -0.884 -5.067 1.00 0.00 H new ATOM 0 HA ALA A 55 7.840 -0.603 -6.649 1.00 0.00 H new ATOM 0 HB1 ALA A 55 6.255 -0.897 -8.526 1.00 0.00 H new ATOM 0 HB2 ALA A 55 5.943 -2.054 -7.210 1.00 0.00 H new ATOM 0 HB3 ALA A 55 4.896 -0.628 -7.409 1.00 0.00 H new