USER MOD reduce.3.24.130724 H: found=0, std=0, add=370, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 370 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 51 SER OG : rot -95:sc= -0.122 USER MOD Set 1.2: A 52 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 33 MET CE :methyl -114:sc= -2.11 (180deg=-3.43) USER MOD Set 2.2: A 38 ASN : amide:sc= -2.39 K(o=-4.5,f=-8.5!) USER MOD Set 3.1: A 32 CYS SG : rot -53:sc= -3.91! USER MOD Set 3.2: A 36 ASN :FLIP amide:sc= 0.209 F(o=-5.7,f=-4.9) USER MOD Set 3.3: A 43 CYS SG : rot 9:sc= -1.23 USER MOD Single : A 8 GLN : amide:sc= -0.0284 X(o=-0.028,f=-0.32) USER MOD Single : A 12 GLN : amide:sc= -0.119 K(o=-0.12,f=-2.2!) USER MOD Single : A 15 HIS : no HD1:sc= -0.0107 X(o=-0.011,f=0) USER MOD Single : A 19 GLN : amide:sc=-0.00601 X(o=-0.006,f=-0.01) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 35 GLN : amide:sc= -0.473 K(o=-0.47,f=-3!) USER MOD Single : A 37 ASN : amide:sc= -0.104 X(o=-0.1,f=-0.0093) USER MOD Single : A 39 ASN : amide:sc= -1.2! C(o=-1.2!,f=-1.5!) USER MOD Single : A 44 CYS SG : rot 61:sc= 0.178 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 49 GLN : amide:sc=-0.000461 X(o=-0.00046,f=-0.00046) USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 66 N GLN A 8 9.851 -2.803 -11.654 1.00 0.00 N ATOM 67 CA GLN A 8 10.415 -2.944 -10.323 1.00 0.00 C ATOM 68 C GLN A 8 9.843 -1.877 -9.388 1.00 0.00 C ATOM 69 O GLN A 8 9.499 -0.781 -9.828 1.00 0.00 O ATOM 70 CB GLN A 8 11.943 -2.874 -10.364 1.00 0.00 C ATOM 71 CG GLN A 8 12.556 -4.276 -10.379 1.00 0.00 C ATOM 72 CD GLN A 8 13.950 -4.259 -11.009 1.00 0.00 C ATOM 73 OE1 GLN A 8 14.173 -3.699 -12.070 1.00 0.00 O ATOM 74 NE2 GLN A 8 14.872 -4.902 -10.300 1.00 0.00 N ATOM 0 HA GLN A 8 10.139 -3.925 -9.936 1.00 0.00 H new ATOM 0 HB2 GLN A 8 12.262 -2.324 -11.250 1.00 0.00 H new ATOM 0 HB3 GLN A 8 12.309 -2.323 -9.498 1.00 0.00 H new ATOM 0 HG2 GLN A 8 12.618 -4.660 -9.361 1.00 0.00 H new ATOM 0 HG3 GLN A 8 11.909 -4.953 -10.937 1.00 0.00 H new ATOM 0 HE21 GLN A 8 14.618 -5.349 -9.419 1.00 0.00 H new ATOM 0 HE22 GLN A 8 15.834 -4.948 -10.636 1.00 0.00 H new ATOM 83 N ILE A 9 9.759 -2.234 -8.115 1.00 0.00 N ATOM 84 CA ILE A 9 9.234 -1.321 -7.114 1.00 0.00 C ATOM 85 C ILE A 9 9.804 0.078 -7.358 1.00 0.00 C ATOM 86 O ILE A 9 10.964 0.221 -7.743 1.00 0.00 O ATOM 87 CB ILE A 9 9.501 -1.857 -5.706 1.00 0.00 C ATOM 88 CG1 ILE A 9 8.418 -2.852 -5.284 1.00 0.00 C ATOM 89 CG2 ILE A 9 9.650 -0.712 -4.702 1.00 0.00 C ATOM 90 CD1 ILE A 9 7.102 -2.134 -4.980 1.00 0.00 C ATOM 0 H ILE A 9 10.046 -3.144 -7.754 1.00 0.00 H new ATOM 0 HA ILE A 9 8.150 -1.244 -7.200 1.00 0.00 H new ATOM 0 HB ILE A 9 10.447 -2.398 -5.720 1.00 0.00 H new ATOM 0 HG12 ILE A 9 8.262 -3.584 -6.077 1.00 0.00 H new ATOM 0 HG13 ILE A 9 8.748 -3.402 -4.403 1.00 0.00 H new ATOM 0 HG21 ILE A 9 9.839 -1.121 -3.709 1.00 0.00 H new ATOM 0 HG22 ILE A 9 10.484 -0.075 -4.997 1.00 0.00 H new ATOM 0 HG23 ILE A 9 8.733 -0.123 -4.683 1.00 0.00 H new ATOM 0 HD11 ILE A 9 6.349 -2.864 -4.683 1.00 0.00 H new ATOM 0 HD12 ILE A 9 7.255 -1.421 -4.170 1.00 0.00 H new ATOM 0 HD13 ILE A 9 6.762 -1.605 -5.870 1.00 0.00 H new ATOM 102 N ASP A 10 8.963 1.074 -7.123 1.00 0.00 N ATOM 103 CA ASP A 10 9.369 2.457 -7.312 1.00 0.00 C ATOM 104 C ASP A 10 9.429 3.156 -5.953 1.00 0.00 C ATOM 105 O ASP A 10 8.402 3.571 -5.418 1.00 0.00 O ATOM 106 CB ASP A 10 8.366 3.210 -8.188 1.00 0.00 C ATOM 107 CG ASP A 10 8.753 4.653 -8.519 1.00 0.00 C ATOM 108 OD1 ASP A 10 9.273 5.326 -7.603 1.00 0.00 O ATOM 109 OD2 ASP A 10 8.520 5.051 -9.681 1.00 0.00 O ATOM 0 H ASP A 10 8.002 0.951 -6.803 1.00 0.00 H new ATOM 0 HA ASP A 10 10.345 2.459 -7.798 1.00 0.00 H new ATOM 0 HB2 ASP A 10 8.237 2.661 -9.121 1.00 0.00 H new ATOM 0 HB3 ASP A 10 7.399 3.215 -7.685 1.00 0.00 H new ATOM 114 N PHE A 11 10.643 3.266 -5.432 1.00 0.00 N ATOM 115 CA PHE A 11 10.850 3.908 -4.146 1.00 0.00 C ATOM 116 C PHE A 11 10.300 5.336 -4.150 1.00 0.00 C ATOM 117 O PHE A 11 9.460 5.684 -3.322 1.00 0.00 O ATOM 118 CB PHE A 11 12.361 3.957 -3.909 1.00 0.00 C ATOM 119 CG PHE A 11 12.923 2.715 -3.215 1.00 0.00 C ATOM 120 CD1 PHE A 11 12.228 1.546 -3.247 1.00 0.00 C ATOM 121 CD2 PHE A 11 14.117 2.779 -2.567 1.00 0.00 C ATOM 122 CE1 PHE A 11 12.749 0.392 -2.603 1.00 0.00 C ATOM 123 CE2 PHE A 11 14.638 1.625 -1.924 1.00 0.00 C ATOM 124 CZ PHE A 11 13.943 0.456 -1.955 1.00 0.00 C ATOM 0 H PHE A 11 11.493 2.921 -5.878 1.00 0.00 H new ATOM 0 HA PHE A 11 10.333 3.351 -3.365 1.00 0.00 H new ATOM 0 HB2 PHE A 11 12.865 4.084 -4.867 1.00 0.00 H new ATOM 0 HB3 PHE A 11 12.596 4.835 -3.307 1.00 0.00 H new ATOM 0 HD1 PHE A 11 11.280 1.495 -3.762 1.00 0.00 H new ATOM 0 HD2 PHE A 11 14.669 3.707 -2.541 1.00 0.00 H new ATOM 0 HE1 PHE A 11 12.197 -0.536 -2.628 1.00 0.00 H new ATOM 0 HE2 PHE A 11 15.587 1.675 -1.410 1.00 0.00 H new ATOM 0 HZ PHE A 11 14.339 -0.421 -1.465 1.00 0.00 H new ATOM 134 N GLN A 12 10.796 6.124 -5.093 1.00 0.00 N ATOM 135 CA GLN A 12 10.364 7.506 -5.217 1.00 0.00 C ATOM 136 C GLN A 12 8.844 7.602 -5.070 1.00 0.00 C ATOM 137 O GLN A 12 8.336 8.523 -4.431 1.00 0.00 O ATOM 138 CB GLN A 12 10.826 8.107 -6.546 1.00 0.00 C ATOM 139 CG GLN A 12 10.679 9.630 -6.538 1.00 0.00 C ATOM 140 CD GLN A 12 10.348 10.156 -7.937 1.00 0.00 C ATOM 141 OE1 GLN A 12 10.256 9.414 -8.901 1.00 0.00 O ATOM 142 NE2 GLN A 12 10.175 11.473 -7.993 1.00 0.00 N ATOM 0 H GLN A 12 11.493 5.832 -5.778 1.00 0.00 H new ATOM 0 HA GLN A 12 10.824 8.084 -4.415 1.00 0.00 H new ATOM 0 HB2 GLN A 12 11.867 7.839 -6.728 1.00 0.00 H new ATOM 0 HB3 GLN A 12 10.241 7.686 -7.363 1.00 0.00 H new ATOM 0 HG2 GLN A 12 9.892 9.919 -5.841 1.00 0.00 H new ATOM 0 HG3 GLN A 12 11.603 10.086 -6.183 1.00 0.00 H new ATOM 0 HE21 GLN A 12 10.267 12.036 -7.147 1.00 0.00 H new ATOM 0 HE22 GLN A 12 9.951 11.921 -8.882 1.00 0.00 H new ATOM 151 N VAL A 13 8.161 6.640 -5.671 1.00 0.00 N ATOM 152 CA VAL A 13 6.710 6.605 -5.615 1.00 0.00 C ATOM 153 C VAL A 13 6.268 6.130 -4.229 1.00 0.00 C ATOM 154 O VAL A 13 5.268 6.606 -3.696 1.00 0.00 O ATOM 155 CB VAL A 13 6.163 5.734 -6.748 1.00 0.00 C ATOM 156 CG1 VAL A 13 4.648 5.558 -6.622 1.00 0.00 C ATOM 157 CG2 VAL A 13 6.536 6.313 -8.114 1.00 0.00 C ATOM 0 H VAL A 13 8.586 5.878 -6.200 1.00 0.00 H new ATOM 0 HA VAL A 13 6.298 7.603 -5.763 1.00 0.00 H new ATOM 0 HB VAL A 13 6.623 4.749 -6.665 1.00 0.00 H new ATOM 0 HG11 VAL A 13 4.285 4.935 -7.439 1.00 0.00 H new ATOM 0 HG12 VAL A 13 4.415 5.080 -5.670 1.00 0.00 H new ATOM 0 HG13 VAL A 13 4.163 6.533 -6.666 1.00 0.00 H new ATOM 0 HG21 VAL A 13 6.135 5.675 -8.901 1.00 0.00 H new ATOM 0 HG22 VAL A 13 6.118 7.315 -8.211 1.00 0.00 H new ATOM 0 HG23 VAL A 13 7.621 6.362 -8.204 1.00 0.00 H new ATOM 167 N LEU A 14 7.036 5.196 -3.687 1.00 0.00 N ATOM 168 CA LEU A 14 6.737 4.652 -2.373 1.00 0.00 C ATOM 169 C LEU A 14 6.894 5.752 -1.322 1.00 0.00 C ATOM 170 O LEU A 14 5.961 6.035 -0.571 1.00 0.00 O ATOM 171 CB LEU A 14 7.593 3.413 -2.099 1.00 0.00 C ATOM 172 CG LEU A 14 8.164 3.292 -0.685 1.00 0.00 C ATOM 173 CD1 LEU A 14 7.116 2.740 0.284 1.00 0.00 C ATOM 174 CD2 LEU A 14 9.445 2.456 -0.681 1.00 0.00 C ATOM 0 H LEU A 14 7.864 4.802 -4.134 1.00 0.00 H new ATOM 0 HA LEU A 14 5.702 4.313 -2.328 1.00 0.00 H new ATOM 0 HB2 LEU A 14 6.991 2.528 -2.303 1.00 0.00 H new ATOM 0 HB3 LEU A 14 8.422 3.405 -2.806 1.00 0.00 H new ATOM 0 HG LEU A 14 8.430 4.290 -0.337 1.00 0.00 H new ATOM 0 HD11 LEU A 14 7.548 2.664 1.282 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.256 3.410 0.310 1.00 0.00 H new ATOM 0 HD13 LEU A 14 6.797 1.753 -0.049 1.00 0.00 H new ATOM 0 HD21 LEU A 14 9.830 2.386 0.336 1.00 0.00 H new ATOM 0 HD22 LEU A 14 9.228 1.456 -1.057 1.00 0.00 H new ATOM 0 HD23 LEU A 14 10.191 2.930 -1.319 1.00 0.00 H new ATOM 186 N HIS A 15 8.079 6.342 -1.301 1.00 0.00 N ATOM 187 CA HIS A 15 8.370 7.405 -0.354 1.00 0.00 C ATOM 188 C HIS A 15 7.154 8.325 -0.226 1.00 0.00 C ATOM 189 O HIS A 15 6.611 8.494 0.865 1.00 0.00 O ATOM 190 CB HIS A 15 9.641 8.156 -0.753 1.00 0.00 C ATOM 191 CG HIS A 15 10.099 9.173 0.265 1.00 0.00 C ATOM 192 ND1 HIS A 15 11.124 8.927 1.162 1.00 0.00 N ATOM 193 CD2 HIS A 15 9.663 10.441 0.517 1.00 0.00 C ATOM 194 CE1 HIS A 15 11.287 10.004 1.916 1.00 0.00 C ATOM 195 NE2 HIS A 15 10.380 10.941 1.515 1.00 0.00 N ATOM 0 H HIS A 15 8.850 6.104 -1.925 1.00 0.00 H new ATOM 0 HA HIS A 15 8.564 6.977 0.629 1.00 0.00 H new ATOM 0 HB2 HIS A 15 10.441 7.434 -0.916 1.00 0.00 H new ATOM 0 HB3 HIS A 15 9.469 8.661 -1.704 1.00 0.00 H new ATOM 0 HD2 HIS A 15 8.869 10.951 -0.007 1.00 0.00 H new ATOM 0 HE1 HIS A 15 12.011 10.120 2.709 1.00 0.00 H new ATOM 0 HE2 HIS A 15 10.271 11.872 1.916 1.00 0.00 H new ATOM 203 N ASP A 16 6.761 8.895 -1.356 1.00 0.00 N ATOM 204 CA ASP A 16 5.619 9.793 -1.384 1.00 0.00 C ATOM 205 C ASP A 16 4.458 9.158 -0.616 1.00 0.00 C ATOM 206 O ASP A 16 3.764 9.836 0.139 1.00 0.00 O ATOM 207 CB ASP A 16 5.155 10.048 -2.819 1.00 0.00 C ATOM 208 CG ASP A 16 4.323 11.318 -3.013 1.00 0.00 C ATOM 209 OD1 ASP A 16 3.900 11.883 -1.981 1.00 0.00 O ATOM 210 OD2 ASP A 16 4.128 11.695 -4.189 1.00 0.00 O ATOM 0 H ASP A 16 7.213 8.752 -2.259 1.00 0.00 H new ATOM 0 HA ASP A 16 5.920 10.737 -0.930 1.00 0.00 H new ATOM 0 HB2 ASP A 16 6.032 10.104 -3.464 1.00 0.00 H new ATOM 0 HB3 ASP A 16 4.568 9.192 -3.153 1.00 0.00 H new ATOM 215 N LEU A 17 4.282 7.863 -0.837 1.00 0.00 N ATOM 216 CA LEU A 17 3.217 7.129 -0.176 1.00 0.00 C ATOM 217 C LEU A 17 3.549 6.984 1.310 1.00 0.00 C ATOM 218 O LEU A 17 2.730 7.309 2.168 1.00 0.00 O ATOM 219 CB LEU A 17 2.966 5.796 -0.883 1.00 0.00 C ATOM 220 CG LEU A 17 2.441 5.886 -2.317 1.00 0.00 C ATOM 221 CD1 LEU A 17 2.761 4.610 -3.099 1.00 0.00 C ATOM 222 CD2 LEU A 17 0.946 6.209 -2.335 1.00 0.00 C ATOM 0 H LEU A 17 4.859 7.304 -1.465 1.00 0.00 H new ATOM 0 HA LEU A 17 2.278 7.679 -0.241 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.898 5.232 -0.893 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.253 5.222 -0.291 1.00 0.00 H new ATOM 0 HG LEU A 17 2.954 6.708 -2.817 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.377 4.700 -4.115 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.841 4.464 -3.131 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.294 3.756 -2.609 1.00 0.00 H new ATOM 0 HD21 LEU A 17 0.599 6.267 -3.367 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.398 5.426 -1.811 1.00 0.00 H new ATOM 0 HD23 LEU A 17 0.774 7.165 -1.840 1.00 0.00 H new ATOM 234 N ARG A 18 4.753 6.496 1.570 1.00 0.00 N ATOM 235 CA ARG A 18 5.205 6.303 2.937 1.00 0.00 C ATOM 236 C ARG A 18 4.726 7.457 3.821 1.00 0.00 C ATOM 237 O ARG A 18 4.246 7.235 4.931 1.00 0.00 O ATOM 238 CB ARG A 18 6.730 6.215 3.007 1.00 0.00 C ATOM 239 CG ARG A 18 7.240 4.962 2.293 1.00 0.00 C ATOM 240 CD ARG A 18 8.051 4.080 3.245 1.00 0.00 C ATOM 241 NE ARG A 18 9.271 3.590 2.565 1.00 0.00 N ATOM 242 CZ ARG A 18 10.137 2.724 3.109 1.00 0.00 C ATOM 243 NH1 ARG A 18 9.923 2.247 4.342 1.00 0.00 N ATOM 244 NH2 ARG A 18 11.218 2.335 2.418 1.00 0.00 N ATOM 0 H ARG A 18 5.430 6.228 0.856 1.00 0.00 H new ATOM 0 HA ARG A 18 4.783 5.365 3.296 1.00 0.00 H new ATOM 0 HB2 ARG A 18 7.170 7.102 2.552 1.00 0.00 H new ATOM 0 HB3 ARG A 18 7.050 6.200 4.049 1.00 0.00 H new ATOM 0 HG2 ARG A 18 6.397 4.396 1.897 1.00 0.00 H new ATOM 0 HG3 ARG A 18 7.858 5.250 1.443 1.00 0.00 H new ATOM 0 HD2 ARG A 18 8.324 4.646 4.135 1.00 0.00 H new ATOM 0 HD3 ARG A 18 7.446 3.236 3.577 1.00 0.00 H new ATOM 0 HE ARG A 18 9.465 3.933 1.624 1.00 0.00 H new ATOM 0 HH11 ARG A 18 9.100 2.543 4.868 1.00 0.00 H new ATOM 0 HH12 ARG A 18 10.583 1.588 4.755 1.00 0.00 H new ATOM 0 HH21 ARG A 18 11.381 2.698 1.479 1.00 0.00 H new ATOM 0 HH22 ARG A 18 11.878 1.676 2.831 1.00 0.00 H new ATOM 258 N GLN A 19 4.875 8.664 3.295 1.00 0.00 N ATOM 259 CA GLN A 19 4.464 9.853 4.022 1.00 0.00 C ATOM 260 C GLN A 19 2.955 9.827 4.274 1.00 0.00 C ATOM 261 O GLN A 19 2.503 10.079 5.390 1.00 0.00 O ATOM 262 CB GLN A 19 4.872 11.123 3.273 1.00 0.00 C ATOM 263 CG GLN A 19 6.385 11.341 3.348 1.00 0.00 C ATOM 264 CD GLN A 19 6.737 12.370 4.425 1.00 0.00 C ATOM 265 OE1 GLN A 19 6.410 13.541 4.331 1.00 0.00 O ATOM 266 NE2 GLN A 19 7.422 11.868 5.449 1.00 0.00 N ATOM 0 H GLN A 19 5.275 8.844 2.374 1.00 0.00 H new ATOM 0 HA GLN A 19 4.974 9.859 4.985 1.00 0.00 H new ATOM 0 HB2 GLN A 19 4.563 11.050 2.230 1.00 0.00 H new ATOM 0 HB3 GLN A 19 4.355 11.983 3.699 1.00 0.00 H new ATOM 0 HG2 GLN A 19 6.882 10.396 3.566 1.00 0.00 H new ATOM 0 HG3 GLN A 19 6.756 11.680 2.381 1.00 0.00 H new ATOM 0 HE21 GLN A 19 7.663 10.877 5.464 1.00 0.00 H new ATOM 0 HE22 GLN A 19 7.706 12.474 6.219 1.00 0.00 H new ATOM 275 N LYS A 20 2.216 9.519 3.218 1.00 0.00 N ATOM 276 CA LYS A 20 0.768 9.456 3.310 1.00 0.00 C ATOM 277 C LYS A 20 0.368 8.281 4.205 1.00 0.00 C ATOM 278 O LYS A 20 -0.573 8.386 4.990 1.00 0.00 O ATOM 279 CB LYS A 20 0.143 9.406 1.914 1.00 0.00 C ATOM 280 CG LYS A 20 0.347 10.730 1.174 1.00 0.00 C ATOM 281 CD LYS A 20 0.100 10.564 -0.326 1.00 0.00 C ATOM 282 CE LYS A 20 0.145 11.915 -1.043 1.00 0.00 C ATOM 283 NZ LYS A 20 -1.218 12.473 -1.182 1.00 0.00 N ATOM 0 H LYS A 20 2.594 9.310 2.294 1.00 0.00 H new ATOM 0 HA LYS A 20 0.377 10.360 3.777 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.589 8.593 1.341 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.923 9.192 1.996 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.330 11.483 1.576 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.362 11.091 1.341 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.852 9.898 -0.750 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.870 10.094 -0.488 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.773 12.609 -0.485 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.598 11.796 -2.027 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.170 13.390 -1.671 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.807 11.817 -1.734 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.637 12.605 -0.239 1.00 0.00 H new ATOM 297 N PHE A 21 1.104 7.189 4.056 1.00 0.00 N ATOM 298 CA PHE A 21 0.838 5.995 4.841 1.00 0.00 C ATOM 299 C PHE A 21 2.102 5.520 5.560 1.00 0.00 C ATOM 300 O PHE A 21 2.676 4.493 5.200 1.00 0.00 O ATOM 301 CB PHE A 21 0.382 4.910 3.863 1.00 0.00 C ATOM 302 CG PHE A 21 -0.780 5.332 2.962 1.00 0.00 C ATOM 303 CD1 PHE A 21 -2.062 5.132 3.368 1.00 0.00 C ATOM 304 CD2 PHE A 21 -0.530 5.907 1.755 1.00 0.00 C ATOM 305 CE1 PHE A 21 -3.141 5.524 2.531 1.00 0.00 C ATOM 306 CE2 PHE A 21 -1.608 6.299 0.919 1.00 0.00 C ATOM 307 CZ PHE A 21 -2.891 6.099 1.324 1.00 0.00 C ATOM 0 H PHE A 21 1.884 7.106 3.404 1.00 0.00 H new ATOM 0 HA PHE A 21 0.081 6.206 5.596 1.00 0.00 H new ATOM 0 HB2 PHE A 21 1.227 4.621 3.238 1.00 0.00 H new ATOM 0 HB3 PHE A 21 0.087 4.026 4.429 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -2.260 4.675 4.326 1.00 0.00 H new ATOM 0 HD2 PHE A 21 0.489 6.065 1.433 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -4.160 5.365 2.853 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -1.409 6.756 -0.039 1.00 0.00 H new ATOM 0 HZ PHE A 21 -3.711 6.397 0.687 1.00 0.00 H new ATOM 317 N PRO A 22 2.508 6.309 6.590 1.00 0.00 N ATOM 318 CA PRO A 22 3.694 5.979 7.363 1.00 0.00 C ATOM 319 C PRO A 22 3.419 4.815 8.318 1.00 0.00 C ATOM 320 O PRO A 22 4.224 3.891 8.423 1.00 0.00 O ATOM 321 CB PRO A 22 4.063 7.265 8.085 1.00 0.00 C ATOM 322 CG PRO A 22 2.815 8.132 8.057 1.00 0.00 C ATOM 323 CD PRO A 22 1.853 7.532 7.045 1.00 0.00 C ATOM 0 HA PRO A 22 4.520 5.636 6.740 1.00 0.00 H new ATOM 0 HB2 PRO A 22 4.374 7.062 9.110 1.00 0.00 H new ATOM 0 HB3 PRO A 22 4.897 7.765 7.591 1.00 0.00 H new ATOM 0 HG2 PRO A 22 2.355 8.171 9.044 1.00 0.00 H new ATOM 0 HG3 PRO A 22 3.068 9.156 7.783 1.00 0.00 H new ATOM 0 HD2 PRO A 22 0.885 7.318 7.498 1.00 0.00 H new ATOM 0 HD3 PRO A 22 1.673 8.216 6.216 1.00 0.00 H new ATOM 331 N GLU A 23 2.280 4.898 8.989 1.00 0.00 N ATOM 332 CA GLU A 23 1.889 3.864 9.931 1.00 0.00 C ATOM 333 C GLU A 23 1.780 2.513 9.221 1.00 0.00 C ATOM 334 O GLU A 23 2.097 1.475 9.801 1.00 0.00 O ATOM 335 CB GLU A 23 0.576 4.224 10.629 1.00 0.00 C ATOM 336 CG GLU A 23 -0.522 4.526 9.607 1.00 0.00 C ATOM 337 CD GLU A 23 -1.910 4.300 10.211 1.00 0.00 C ATOM 338 OE1 GLU A 23 -2.296 3.117 10.318 1.00 0.00 O ATOM 339 OE2 GLU A 23 -2.553 5.317 10.552 1.00 0.00 O ATOM 0 H GLU A 23 1.615 5.666 8.899 1.00 0.00 H new ATOM 0 HA GLU A 23 2.660 3.789 10.698 1.00 0.00 H new ATOM 0 HB2 GLU A 23 0.264 3.401 11.271 1.00 0.00 H new ATOM 0 HB3 GLU A 23 0.728 5.091 11.272 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -0.433 5.558 9.266 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -0.394 3.889 8.732 1.00 0.00 H new ATOM 346 N VAL A 24 1.331 2.570 7.976 1.00 0.00 N ATOM 347 CA VAL A 24 1.176 1.363 7.181 1.00 0.00 C ATOM 348 C VAL A 24 2.546 0.713 6.976 1.00 0.00 C ATOM 349 O VAL A 24 3.548 1.407 6.812 1.00 0.00 O ATOM 350 CB VAL A 24 0.468 1.692 5.865 1.00 0.00 C ATOM 351 CG1 VAL A 24 0.456 0.480 4.931 1.00 0.00 C ATOM 352 CG2 VAL A 24 -0.952 2.203 6.118 1.00 0.00 C ATOM 0 H VAL A 24 1.070 3.432 7.498 1.00 0.00 H new ATOM 0 HA VAL A 24 0.548 0.640 7.702 1.00 0.00 H new ATOM 0 HB VAL A 24 1.028 2.488 5.374 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -0.053 0.741 4.003 1.00 0.00 H new ATOM 0 HG12 VAL A 24 1.481 0.180 4.711 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -0.068 -0.345 5.413 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -1.432 2.429 5.166 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -1.526 1.438 6.641 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -0.911 3.106 6.727 1.00 0.00 H new ATOM 362 N PRO A 25 2.545 -0.647 6.993 1.00 0.00 N ATOM 363 CA PRO A 25 3.775 -1.399 6.812 1.00 0.00 C ATOM 364 C PRO A 25 4.216 -1.383 5.347 1.00 0.00 C ATOM 365 O PRO A 25 3.590 -2.018 4.500 1.00 0.00 O ATOM 366 CB PRO A 25 3.461 -2.795 7.323 1.00 0.00 C ATOM 367 CG PRO A 25 1.945 -2.903 7.339 1.00 0.00 C ATOM 368 CD PRO A 25 1.377 -1.502 7.185 1.00 0.00 C ATOM 0 HA PRO A 25 4.615 -0.970 7.358 1.00 0.00 H new ATOM 0 HB2 PRO A 25 3.900 -3.555 6.677 1.00 0.00 H new ATOM 0 HB3 PRO A 25 3.874 -2.948 8.320 1.00 0.00 H new ATOM 0 HG2 PRO A 25 1.599 -3.546 6.530 1.00 0.00 H new ATOM 0 HG3 PRO A 25 1.604 -3.353 8.271 1.00 0.00 H new ATOM 0 HD2 PRO A 25 0.698 -1.441 6.335 1.00 0.00 H new ATOM 0 HD3 PRO A 25 0.810 -1.205 8.067 1.00 0.00 H new ATOM 376 N GLU A 26 5.291 -0.651 5.094 1.00 0.00 N ATOM 377 CA GLU A 26 5.823 -0.545 3.746 1.00 0.00 C ATOM 378 C GLU A 26 5.738 -1.896 3.033 1.00 0.00 C ATOM 379 O GLU A 26 5.174 -1.993 1.944 1.00 0.00 O ATOM 380 CB GLU A 26 7.262 -0.024 3.764 1.00 0.00 C ATOM 381 CG GLU A 26 7.784 0.195 2.342 1.00 0.00 C ATOM 382 CD GLU A 26 8.818 -0.869 1.969 1.00 0.00 C ATOM 383 OE1 GLU A 26 9.919 -0.822 2.559 1.00 0.00 O ATOM 384 OE2 GLU A 26 8.485 -1.704 1.101 1.00 0.00 O ATOM 0 H GLU A 26 5.808 -0.126 5.799 1.00 0.00 H new ATOM 0 HA GLU A 26 5.218 0.174 3.193 1.00 0.00 H new ATOM 0 HB2 GLU A 26 7.306 0.913 4.320 1.00 0.00 H new ATOM 0 HB3 GLU A 26 7.903 -0.735 4.285 1.00 0.00 H new ATOM 0 HG2 GLU A 26 6.953 0.163 1.637 1.00 0.00 H new ATOM 0 HG3 GLU A 26 8.231 1.186 2.263 1.00 0.00 H new ATOM 391 N VAL A 27 6.306 -2.905 3.677 1.00 0.00 N ATOM 392 CA VAL A 27 6.302 -4.246 3.118 1.00 0.00 C ATOM 393 C VAL A 27 4.943 -4.519 2.469 1.00 0.00 C ATOM 394 O VAL A 27 4.875 -5.079 1.376 1.00 0.00 O ATOM 395 CB VAL A 27 6.662 -5.265 4.201 1.00 0.00 C ATOM 396 CG1 VAL A 27 6.130 -4.827 5.566 1.00 0.00 C ATOM 397 CG2 VAL A 27 6.149 -6.660 3.834 1.00 0.00 C ATOM 0 H VAL A 27 6.772 -2.821 4.580 1.00 0.00 H new ATOM 0 HA VAL A 27 7.059 -4.338 2.339 1.00 0.00 H new ATOM 0 HB VAL A 27 7.749 -5.314 4.266 1.00 0.00 H new ATOM 0 HG11 VAL A 27 6.400 -5.569 6.317 1.00 0.00 H new ATOM 0 HG12 VAL A 27 6.565 -3.864 5.834 1.00 0.00 H new ATOM 0 HG13 VAL A 27 5.045 -4.735 5.521 1.00 0.00 H new ATOM 0 HG21 VAL A 27 6.418 -7.365 4.620 1.00 0.00 H new ATOM 0 HG22 VAL A 27 5.065 -6.632 3.727 1.00 0.00 H new ATOM 0 HG23 VAL A 27 6.598 -6.977 2.893 1.00 0.00 H new ATOM 407 N VAL A 28 3.896 -4.110 3.170 1.00 0.00 N ATOM 408 CA VAL A 28 2.543 -4.304 2.676 1.00 0.00 C ATOM 409 C VAL A 28 2.284 -3.337 1.519 1.00 0.00 C ATOM 410 O VAL A 28 1.744 -3.730 0.486 1.00 0.00 O ATOM 411 CB VAL A 28 1.540 -4.148 3.821 1.00 0.00 C ATOM 412 CG1 VAL A 28 0.106 -4.103 3.291 1.00 0.00 C ATOM 413 CG2 VAL A 28 1.709 -5.264 4.853 1.00 0.00 C ATOM 0 H VAL A 28 3.957 -3.645 4.076 1.00 0.00 H new ATOM 0 HA VAL A 28 2.419 -5.315 2.289 1.00 0.00 H new ATOM 0 HB VAL A 28 1.743 -3.199 4.318 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -0.587 -3.992 4.125 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -0.005 -3.257 2.612 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -0.114 -5.028 2.758 1.00 0.00 H new ATOM 0 HG21 VAL A 28 0.984 -5.130 5.656 1.00 0.00 H new ATOM 0 HG22 VAL A 28 1.546 -6.230 4.375 1.00 0.00 H new ATOM 0 HG23 VAL A 28 2.718 -5.229 5.265 1.00 0.00 H new ATOM 423 N VAL A 29 2.682 -2.091 1.730 1.00 0.00 N ATOM 424 CA VAL A 29 2.500 -1.065 0.718 1.00 0.00 C ATOM 425 C VAL A 29 3.070 -1.561 -0.613 1.00 0.00 C ATOM 426 O VAL A 29 2.364 -1.596 -1.620 1.00 0.00 O ATOM 427 CB VAL A 29 3.130 0.249 1.185 1.00 0.00 C ATOM 428 CG1 VAL A 29 3.129 1.287 0.061 1.00 0.00 C ATOM 429 CG2 VAL A 29 2.419 0.786 2.429 1.00 0.00 C ATOM 0 H VAL A 29 3.130 -1.769 2.588 1.00 0.00 H new ATOM 0 HA VAL A 29 1.440 -0.865 0.564 1.00 0.00 H new ATOM 0 HB VAL A 29 4.167 0.047 1.453 1.00 0.00 H new ATOM 0 HG11 VAL A 29 3.582 2.211 0.419 1.00 0.00 H new ATOM 0 HG12 VAL A 29 3.701 0.907 -0.786 1.00 0.00 H new ATOM 0 HG13 VAL A 29 2.104 1.483 -0.252 1.00 0.00 H new ATOM 0 HG21 VAL A 29 2.886 1.720 2.740 1.00 0.00 H new ATOM 0 HG22 VAL A 29 1.369 0.964 2.199 1.00 0.00 H new ATOM 0 HG23 VAL A 29 2.495 0.056 3.235 1.00 0.00 H new ATOM 439 N SER A 30 4.341 -1.932 -0.574 1.00 0.00 N ATOM 440 CA SER A 30 5.013 -2.424 -1.765 1.00 0.00 C ATOM 441 C SER A 30 4.088 -3.367 -2.536 1.00 0.00 C ATOM 442 O SER A 30 3.770 -3.118 -3.698 1.00 0.00 O ATOM 443 CB SER A 30 6.318 -3.137 -1.405 1.00 0.00 C ATOM 444 OG SER A 30 6.673 -4.122 -2.372 1.00 0.00 O ATOM 0 H SER A 30 4.923 -1.902 0.263 1.00 0.00 H new ATOM 0 HA SER A 30 5.259 -1.570 -2.397 1.00 0.00 H new ATOM 0 HB2 SER A 30 7.121 -2.404 -1.323 1.00 0.00 H new ATOM 0 HB3 SER A 30 6.216 -3.609 -0.428 1.00 0.00 H new ATOM 0 HG SER A 30 7.512 -4.553 -2.107 1.00 0.00 H new ATOM 450 N ARG A 31 3.682 -4.431 -1.859 1.00 0.00 N ATOM 451 CA ARG A 31 2.800 -5.413 -2.466 1.00 0.00 C ATOM 452 C ARG A 31 1.662 -4.714 -3.213 1.00 0.00 C ATOM 453 O ARG A 31 1.190 -5.209 -4.235 1.00 0.00 O ATOM 454 CB ARG A 31 2.208 -6.349 -1.410 1.00 0.00 C ATOM 455 CG ARG A 31 1.948 -7.739 -1.994 1.00 0.00 C ATOM 456 CD ARG A 31 0.865 -8.474 -1.200 1.00 0.00 C ATOM 457 NE ARG A 31 1.230 -9.900 -1.046 1.00 0.00 N ATOM 458 CZ ARG A 31 2.113 -10.357 -0.148 1.00 0.00 C ATOM 459 NH1 ARG A 31 2.727 -9.503 0.682 1.00 0.00 N ATOM 460 NH2 ARG A 31 2.382 -11.668 -0.080 1.00 0.00 N ATOM 0 H ARG A 31 3.948 -4.635 -0.896 1.00 0.00 H new ATOM 0 HA ARG A 31 3.392 -6.002 -3.167 1.00 0.00 H new ATOM 0 HB2 ARG A 31 2.891 -6.428 -0.564 1.00 0.00 H new ATOM 0 HB3 ARG A 31 1.276 -5.931 -1.029 1.00 0.00 H new ATOM 0 HG2 ARG A 31 1.641 -7.648 -3.036 1.00 0.00 H new ATOM 0 HG3 ARG A 31 2.870 -8.320 -1.983 1.00 0.00 H new ATOM 0 HD2 ARG A 31 0.745 -8.013 -0.220 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -0.094 -8.389 -1.712 1.00 0.00 H new ATOM 0 HE ARG A 31 0.781 -10.577 -1.662 1.00 0.00 H new ATOM 0 HH11 ARG A 31 2.522 -8.505 0.630 1.00 0.00 H new ATOM 0 HH12 ARG A 31 3.399 -9.851 1.366 1.00 0.00 H new ATOM 0 HH21 ARG A 31 1.915 -12.318 -0.712 1.00 0.00 H new ATOM 0 HH22 ARG A 31 3.054 -12.016 0.604 1.00 0.00 H new ATOM 474 N CYS A 32 1.254 -3.575 -2.673 1.00 0.00 N ATOM 475 CA CYS A 32 0.181 -2.803 -3.275 1.00 0.00 C ATOM 476 C CYS A 32 0.689 -2.225 -4.598 1.00 0.00 C ATOM 477 O CYS A 32 0.029 -2.351 -5.628 1.00 0.00 O ATOM 478 CB CYS A 32 -0.328 -1.710 -2.333 1.00 0.00 C ATOM 479 SG CYS A 32 -2.036 -1.237 -2.789 1.00 0.00 S ATOM 0 H CYS A 32 1.648 -3.168 -1.825 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.673 -3.452 -3.467 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.303 -2.065 -1.303 1.00 0.00 H new ATOM 0 HB3 CYS A 32 0.326 -0.839 -2.386 1.00 0.00 H new ATOM 0 HG CYS A 32 -2.079 -0.933 -4.052 1.00 0.00 H new ATOM 485 N MET A 33 1.857 -1.604 -4.526 1.00 0.00 N ATOM 486 CA MET A 33 2.460 -1.007 -5.705 1.00 0.00 C ATOM 487 C MET A 33 2.654 -2.048 -6.809 1.00 0.00 C ATOM 488 O MET A 33 2.195 -1.857 -7.934 1.00 0.00 O ATOM 489 CB MET A 33 3.814 -0.399 -5.332 1.00 0.00 C ATOM 490 CG MET A 33 3.634 0.871 -4.498 1.00 0.00 C ATOM 491 SD MET A 33 4.138 2.299 -5.442 1.00 0.00 S ATOM 492 CE MET A 33 5.912 2.104 -5.376 1.00 0.00 C ATOM 0 H MET A 33 2.402 -1.501 -3.670 1.00 0.00 H new ATOM 0 HA MET A 33 1.793 -0.230 -6.078 1.00 0.00 H new ATOM 0 HB2 MET A 33 4.401 -1.126 -4.771 1.00 0.00 H new ATOM 0 HB3 MET A 33 4.374 -0.167 -6.238 1.00 0.00 H new ATOM 0 HG2 MET A 33 2.591 0.973 -4.197 1.00 0.00 H new ATOM 0 HG3 MET A 33 4.224 0.802 -3.584 1.00 0.00 H new ATOM 0 HE1 MET A 33 6.347 2.923 -4.803 1.00 0.00 H new ATOM 0 HE2 MET A 33 6.156 1.156 -4.897 1.00 0.00 H new ATOM 0 HE3 MET A 33 6.317 2.114 -6.388 1.00 0.00 H new ATOM 502 N LEU A 34 3.335 -3.125 -6.449 1.00 0.00 N ATOM 503 CA LEU A 34 3.596 -4.197 -7.395 1.00 0.00 C ATOM 504 C LEU A 34 2.275 -4.656 -8.016 1.00 0.00 C ATOM 505 O LEU A 34 2.265 -5.257 -9.089 1.00 0.00 O ATOM 506 CB LEU A 34 4.385 -5.324 -6.725 1.00 0.00 C ATOM 507 CG LEU A 34 5.908 -5.179 -6.744 1.00 0.00 C ATOM 508 CD1 LEU A 34 6.581 -6.396 -6.106 1.00 0.00 C ATOM 509 CD2 LEU A 34 6.416 -4.921 -8.164 1.00 0.00 C ATOM 0 H LEU A 34 3.714 -3.279 -5.515 1.00 0.00 H new ATOM 0 HA LEU A 34 4.225 -3.840 -8.210 1.00 0.00 H new ATOM 0 HB2 LEU A 34 4.060 -5.401 -5.687 1.00 0.00 H new ATOM 0 HB3 LEU A 34 4.123 -6.263 -7.212 1.00 0.00 H new ATOM 0 HG LEU A 34 6.177 -4.310 -6.143 1.00 0.00 H new ATOM 0 HD11 LEU A 34 7.663 -6.269 -6.132 1.00 0.00 H new ATOM 0 HD12 LEU A 34 6.252 -6.493 -5.071 1.00 0.00 H new ATOM 0 HD13 LEU A 34 6.308 -7.294 -6.660 1.00 0.00 H new ATOM 0 HD21 LEU A 34 7.501 -4.822 -8.150 1.00 0.00 H new ATOM 0 HD22 LEU A 34 6.136 -5.755 -8.808 1.00 0.00 H new ATOM 0 HD23 LEU A 34 5.973 -4.002 -8.548 1.00 0.00 H new ATOM 521 N GLN A 35 1.192 -4.354 -7.314 1.00 0.00 N ATOM 522 CA GLN A 35 -0.132 -4.728 -7.783 1.00 0.00 C ATOM 523 C GLN A 35 -0.702 -3.636 -8.690 1.00 0.00 C ATOM 524 O GLN A 35 -1.463 -3.924 -9.612 1.00 0.00 O ATOM 525 CB GLN A 35 -1.070 -5.010 -6.608 1.00 0.00 C ATOM 526 CG GLN A 35 -1.018 -6.486 -6.206 1.00 0.00 C ATOM 527 CD GLN A 35 -2.410 -7.117 -6.259 1.00 0.00 C ATOM 528 OE1 GLN A 35 -3.362 -6.544 -6.764 1.00 0.00 O ATOM 529 NE2 GLN A 35 -2.476 -8.328 -5.711 1.00 0.00 N ATOM 0 H GLN A 35 1.204 -3.855 -6.425 1.00 0.00 H new ATOM 0 HA GLN A 35 -0.045 -5.646 -8.364 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -0.791 -4.388 -5.758 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -2.090 -4.739 -6.880 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -0.345 -7.025 -6.873 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -0.611 -6.578 -5.199 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -1.641 -8.750 -5.305 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -3.362 -8.834 -5.697 1.00 0.00 H new ATOM 538 N ASN A 36 -0.312 -2.404 -8.396 1.00 0.00 N ATOM 539 CA ASN A 36 -0.774 -1.267 -9.174 1.00 0.00 C ATOM 540 C ASN A 36 0.348 -0.798 -10.101 1.00 0.00 C ATOM 541 O ASN A 36 0.453 0.390 -10.404 1.00 0.00 O ATOM 542 CB ASN A 36 -1.156 -0.097 -8.265 1.00 0.00 C ATOM 543 CG ASN A 36 -2.416 -0.418 -7.458 1.00 0.00 C ATOM 544 OD1 ASN A 36 -2.215 -0.479 -6.144 1.00 0.00 O flip ATOM 545 ND2 ASN A 36 -3.498 -0.599 -7.992 1.00 0.00 N flip ATOM 0 H ASN A 36 0.319 -2.168 -7.630 1.00 0.00 H new ATOM 0 HA ASN A 36 -1.648 -1.582 -9.744 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -0.332 0.125 -7.587 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -1.323 0.796 -8.867 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -3.583 -0.537 -9.007 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -4.318 -0.812 -7.424 1.00 0.00 H new ATOM 552 N ASN A 37 1.160 -1.755 -10.527 1.00 0.00 N ATOM 553 CA ASN A 37 2.271 -1.455 -11.414 1.00 0.00 C ATOM 554 C ASN A 37 2.976 -0.187 -10.930 1.00 0.00 C ATOM 555 O ASN A 37 3.222 0.728 -11.714 1.00 0.00 O ATOM 556 CB ASN A 37 1.783 -1.209 -12.844 1.00 0.00 C ATOM 557 CG ASN A 37 2.909 -1.438 -13.854 1.00 0.00 C ATOM 558 OD1 ASN A 37 3.293 -2.557 -14.152 1.00 0.00 O ATOM 559 ND2 ASN A 37 3.416 -0.318 -14.361 1.00 0.00 N ATOM 0 H ASN A 37 1.070 -2.739 -10.274 1.00 0.00 H new ATOM 0 HA ASN A 37 2.949 -2.308 -11.406 1.00 0.00 H new ATOM 0 HB2 ASN A 37 0.949 -1.874 -13.067 1.00 0.00 H new ATOM 0 HB3 ASN A 37 1.410 -0.189 -12.935 1.00 0.00 H new ATOM 0 HD21 ASN A 37 4.173 -0.364 -15.043 1.00 0.00 H new ATOM 0 HD22 ASN A 37 3.048 0.587 -14.068 1.00 0.00 H new ATOM 566 N ASN A 38 3.280 -0.173 -9.641 1.00 0.00 N ATOM 567 CA ASN A 38 3.952 0.969 -9.043 1.00 0.00 C ATOM 568 C ASN A 38 3.233 2.253 -9.459 1.00 0.00 C ATOM 569 O ASN A 38 3.542 2.833 -10.499 1.00 0.00 O ATOM 570 CB ASN A 38 5.403 1.064 -9.518 1.00 0.00 C ATOM 571 CG ASN A 38 6.189 -0.193 -9.138 1.00 0.00 C ATOM 572 OD1 ASN A 38 6.192 -0.634 -8.000 1.00 0.00 O ATOM 573 ND2 ASN A 38 6.852 -0.743 -10.151 1.00 0.00 N ATOM 0 H ASN A 38 3.074 -0.934 -8.994 1.00 0.00 H new ATOM 0 HA ASN A 38 3.934 0.842 -7.961 1.00 0.00 H new ATOM 0 HB2 ASN A 38 5.427 1.199 -10.599 1.00 0.00 H new ATOM 0 HB3 ASN A 38 5.877 1.941 -9.077 1.00 0.00 H new ATOM 0 HD21 ASN A 38 7.406 -1.586 -10.000 1.00 0.00 H new ATOM 0 HD22 ASN A 38 6.806 -0.322 -11.079 1.00 0.00 H new ATOM 580 N ASN A 39 2.288 2.661 -8.625 1.00 0.00 N ATOM 581 CA ASN A 39 1.522 3.866 -8.893 1.00 0.00 C ATOM 582 C ASN A 39 1.516 4.750 -7.643 1.00 0.00 C ATOM 583 O ASN A 39 1.795 4.276 -6.543 1.00 0.00 O ATOM 584 CB ASN A 39 0.071 3.531 -9.242 1.00 0.00 C ATOM 585 CG ASN A 39 -0.337 4.174 -10.569 1.00 0.00 C ATOM 586 OD1 ASN A 39 -0.510 5.377 -10.678 1.00 0.00 O ATOM 587 ND2 ASN A 39 -0.479 3.308 -11.568 1.00 0.00 N ATOM 0 H ASN A 39 2.035 2.178 -7.763 1.00 0.00 H new ATOM 0 HA ASN A 39 1.986 4.379 -9.735 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -0.051 2.450 -9.305 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -0.588 3.880 -8.447 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -0.748 3.638 -12.495 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -0.319 2.314 -11.408 1.00 0.00 H new ATOM 594 N LEU A 40 1.194 6.017 -7.855 1.00 0.00 N ATOM 595 CA LEU A 40 1.148 6.971 -6.760 1.00 0.00 C ATOM 596 C LEU A 40 -0.277 7.038 -6.208 1.00 0.00 C ATOM 597 O LEU A 40 -0.557 6.505 -5.135 1.00 0.00 O ATOM 598 CB LEU A 40 1.700 8.327 -7.206 1.00 0.00 C ATOM 599 CG LEU A 40 2.477 9.115 -6.150 1.00 0.00 C ATOM 600 CD1 LEU A 40 3.600 9.932 -6.792 1.00 0.00 C ATOM 601 CD2 LEU A 40 1.537 9.989 -5.317 1.00 0.00 C ATOM 0 H LEU A 40 0.962 6.406 -8.769 1.00 0.00 H new ATOM 0 HA LEU A 40 1.792 6.645 -5.943 1.00 0.00 H new ATOM 0 HB2 LEU A 40 2.353 8.167 -8.064 1.00 0.00 H new ATOM 0 HB3 LEU A 40 0.867 8.941 -7.549 1.00 0.00 H new ATOM 0 HG LEU A 40 2.945 8.404 -5.469 1.00 0.00 H new ATOM 0 HD11 LEU A 40 4.137 10.483 -6.019 1.00 0.00 H new ATOM 0 HD12 LEU A 40 4.290 9.262 -7.305 1.00 0.00 H new ATOM 0 HD13 LEU A 40 3.175 10.634 -7.509 1.00 0.00 H new ATOM 0 HD21 LEU A 40 2.114 10.539 -4.574 1.00 0.00 H new ATOM 0 HD22 LEU A 40 1.021 10.694 -5.970 1.00 0.00 H new ATOM 0 HD23 LEU A 40 0.804 9.358 -4.813 1.00 0.00 H new ATOM 613 N ASP A 41 -1.141 7.698 -6.966 1.00 0.00 N ATOM 614 CA ASP A 41 -2.530 7.842 -6.566 1.00 0.00 C ATOM 615 C ASP A 41 -3.201 6.467 -6.566 1.00 0.00 C ATOM 616 O ASP A 41 -3.732 6.031 -5.545 1.00 0.00 O ATOM 617 CB ASP A 41 -3.293 8.741 -7.541 1.00 0.00 C ATOM 618 CG ASP A 41 -3.716 10.097 -6.974 1.00 0.00 C ATOM 619 OD1 ASP A 41 -4.480 10.086 -5.984 1.00 0.00 O ATOM 620 OD2 ASP A 41 -3.265 11.115 -7.542 1.00 0.00 O ATOM 0 H ASP A 41 -0.905 8.139 -7.855 1.00 0.00 H new ATOM 0 HA ASP A 41 -2.551 8.289 -5.572 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -2.670 8.910 -8.419 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -4.184 8.211 -7.879 1.00 0.00 H new ATOM 625 N ALA A 42 -3.156 5.822 -7.722 1.00 0.00 N ATOM 626 CA ALA A 42 -3.753 4.505 -7.868 1.00 0.00 C ATOM 627 C ALA A 42 -3.467 3.678 -6.614 1.00 0.00 C ATOM 628 O ALA A 42 -4.276 2.839 -6.220 1.00 0.00 O ATOM 629 CB ALA A 42 -3.220 3.841 -9.139 1.00 0.00 C ATOM 0 H ALA A 42 -2.715 6.187 -8.567 1.00 0.00 H new ATOM 0 HA ALA A 42 -4.835 4.584 -7.971 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -3.668 2.853 -9.249 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -3.475 4.453 -10.004 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -2.137 3.743 -9.071 1.00 0.00 H new ATOM 635 N CYS A 43 -2.312 3.942 -6.020 1.00 0.00 N ATOM 636 CA CYS A 43 -1.909 3.232 -4.818 1.00 0.00 C ATOM 637 C CYS A 43 -2.593 3.892 -3.619 1.00 0.00 C ATOM 638 O CYS A 43 -3.309 3.231 -2.867 1.00 0.00 O ATOM 639 CB CYS A 43 -0.387 3.203 -4.662 1.00 0.00 C ATOM 640 SG CYS A 43 0.121 1.694 -3.761 1.00 0.00 S ATOM 0 H CYS A 43 -1.643 4.638 -6.349 1.00 0.00 H new ATOM 0 HA CYS A 43 -2.222 2.190 -4.885 1.00 0.00 H new ATOM 0 HB2 CYS A 43 0.088 3.228 -5.643 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -0.052 4.089 -4.123 1.00 0.00 H new ATOM 0 HG CYS A 43 -0.902 0.902 -3.629 1.00 0.00 H new ATOM 646 N CYS A 44 -2.348 5.186 -3.476 1.00 0.00 N ATOM 647 CA CYS A 44 -2.932 5.942 -2.381 1.00 0.00 C ATOM 648 C CYS A 44 -4.389 5.505 -2.219 1.00 0.00 C ATOM 649 O CYS A 44 -4.777 5.004 -1.164 1.00 0.00 O ATOM 650 CB CYS A 44 -2.810 7.450 -2.606 1.00 0.00 C ATOM 651 SG CYS A 44 -3.813 8.351 -1.369 1.00 0.00 S ATOM 0 H CYS A 44 -1.753 5.730 -4.100 1.00 0.00 H new ATOM 0 HA CYS A 44 -2.387 5.734 -1.461 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -1.766 7.754 -2.531 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -3.144 7.704 -3.612 1.00 0.00 H new ATOM 0 HG CYS A 44 -3.378 8.077 -0.175 1.00 0.00 H new ATOM 657 N ALA A 45 -5.157 5.710 -3.279 1.00 0.00 N ATOM 658 CA ALA A 45 -6.563 5.344 -3.267 1.00 0.00 C ATOM 659 C ALA A 45 -6.721 3.966 -2.622 1.00 0.00 C ATOM 660 O ALA A 45 -7.630 3.751 -1.822 1.00 0.00 O ATOM 661 CB ALA A 45 -7.114 5.387 -4.693 1.00 0.00 C ATOM 0 H ALA A 45 -4.832 6.125 -4.152 1.00 0.00 H new ATOM 0 HA ALA A 45 -7.139 6.054 -2.674 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -8.169 5.112 -4.684 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -7.005 6.394 -5.095 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -6.562 4.685 -5.318 1.00 0.00 H new ATOM 667 N VAL A 46 -5.822 3.067 -2.995 1.00 0.00 N ATOM 668 CA VAL A 46 -5.850 1.715 -2.463 1.00 0.00 C ATOM 669 C VAL A 46 -5.435 1.742 -0.990 1.00 0.00 C ATOM 670 O VAL A 46 -6.156 1.240 -0.130 1.00 0.00 O ATOM 671 CB VAL A 46 -4.969 0.799 -3.315 1.00 0.00 C ATOM 672 CG1 VAL A 46 -5.000 -0.637 -2.788 1.00 0.00 C ATOM 673 CG2 VAL A 46 -5.385 0.852 -4.786 1.00 0.00 C ATOM 0 H VAL A 46 -5.070 3.248 -3.659 1.00 0.00 H new ATOM 0 HA VAL A 46 -6.860 1.308 -2.509 1.00 0.00 H new ATOM 0 HB VAL A 46 -3.943 1.160 -3.244 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -4.366 -1.267 -3.411 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -4.634 -0.656 -1.762 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -6.023 -1.012 -2.815 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -4.743 0.192 -5.370 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -6.421 0.529 -4.883 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -5.287 1.873 -5.155 1.00 0.00 H new ATOM 683 N LEU A 47 -4.275 2.333 -0.746 1.00 0.00 N ATOM 684 CA LEU A 47 -3.756 2.432 0.607 1.00 0.00 C ATOM 685 C LEU A 47 -4.783 3.141 1.492 1.00 0.00 C ATOM 686 O LEU A 47 -4.723 3.048 2.717 1.00 0.00 O ATOM 687 CB LEU A 47 -2.380 3.101 0.606 1.00 0.00 C ATOM 688 CG LEU A 47 -1.273 2.356 -0.143 1.00 0.00 C ATOM 689 CD1 LEU A 47 -0.185 3.322 -0.617 1.00 0.00 C ATOM 690 CD2 LEU A 47 -0.700 1.223 0.711 1.00 0.00 C ATOM 0 H LEU A 47 -3.680 2.748 -1.463 1.00 0.00 H new ATOM 0 HA LEU A 47 -3.602 1.439 1.029 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -2.481 4.095 0.170 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -2.064 3.238 1.640 1.00 0.00 H new ATOM 0 HG LEU A 47 -1.709 1.901 -1.032 1.00 0.00 H new ATOM 0 HD11 LEU A 47 0.589 2.767 -1.146 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -0.622 4.062 -1.287 1.00 0.00 H new ATOM 0 HD13 LEU A 47 0.254 3.826 0.244 1.00 0.00 H new ATOM 0 HD21 LEU A 47 0.085 0.710 0.155 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -0.284 1.635 1.630 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -1.492 0.516 0.957 1.00 0.00 H new ATOM 702 N SER A 48 -5.703 3.835 0.837 1.00 0.00 N ATOM 703 CA SER A 48 -6.742 4.559 1.549 1.00 0.00 C ATOM 704 C SER A 48 -7.851 3.597 1.978 1.00 0.00 C ATOM 705 O SER A 48 -8.589 3.876 2.922 1.00 0.00 O ATOM 706 CB SER A 48 -7.319 5.683 0.687 1.00 0.00 C ATOM 707 OG SER A 48 -8.720 5.847 0.891 1.00 0.00 O ATOM 0 H SER A 48 -5.750 3.911 -0.179 1.00 0.00 H new ATOM 0 HA SER A 48 -6.298 5.009 2.437 1.00 0.00 H new ATOM 0 HB2 SER A 48 -6.807 6.617 0.919 1.00 0.00 H new ATOM 0 HB3 SER A 48 -7.129 5.468 -0.364 1.00 0.00 H new ATOM 0 HG SER A 48 -9.050 6.575 0.324 1.00 0.00 H new ATOM 713 N GLN A 49 -7.933 2.483 1.265 1.00 0.00 N ATOM 714 CA GLN A 49 -8.939 1.478 1.560 1.00 0.00 C ATOM 715 C GLN A 49 -8.293 0.256 2.218 1.00 0.00 C ATOM 716 O GLN A 49 -8.911 -0.405 3.050 1.00 0.00 O ATOM 717 CB GLN A 49 -9.704 1.079 0.297 1.00 0.00 C ATOM 718 CG GLN A 49 -8.744 0.825 -0.868 1.00 0.00 C ATOM 719 CD GLN A 49 -9.494 0.285 -2.088 1.00 0.00 C ATOM 720 OE1 GLN A 49 -9.389 -0.876 -2.449 1.00 0.00 O ATOM 721 NE2 GLN A 49 -10.253 1.189 -2.700 1.00 0.00 N ATOM 0 H GLN A 49 -7.319 2.255 0.483 1.00 0.00 H new ATOM 0 HA GLN A 49 -9.657 1.907 2.260 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -10.291 0.182 0.491 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -10.407 1.868 0.029 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -8.233 1.751 -1.131 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -7.977 0.113 -0.563 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -10.295 2.144 -2.345 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -10.793 0.927 -3.525 1.00 0.00 H new ATOM 730 N GLU A 50 -7.057 -0.005 1.819 1.00 0.00 N ATOM 731 CA GLU A 50 -6.320 -1.135 2.359 1.00 0.00 C ATOM 732 C GLU A 50 -6.095 -0.953 3.861 1.00 0.00 C ATOM 733 O GLU A 50 -6.338 -1.871 4.644 1.00 0.00 O ATOM 734 CB GLU A 50 -4.990 -1.324 1.625 1.00 0.00 C ATOM 735 CG GLU A 50 -5.146 -2.291 0.450 1.00 0.00 C ATOM 736 CD GLU A 50 -5.218 -3.740 0.938 1.00 0.00 C ATOM 737 OE1 GLU A 50 -4.254 -4.159 1.615 1.00 0.00 O ATOM 738 OE2 GLU A 50 -6.234 -4.395 0.622 1.00 0.00 O ATOM 0 H GLU A 50 -6.547 0.546 1.128 1.00 0.00 H new ATOM 0 HA GLU A 50 -6.913 -2.037 2.206 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -4.630 -0.361 1.263 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -4.239 -1.705 2.317 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -6.049 -2.047 -0.109 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -4.306 -2.175 -0.235 1.00 0.00 H new ATOM 745 N SER A 51 -5.635 0.236 4.219 1.00 0.00 N ATOM 746 CA SER A 51 -5.375 0.550 5.614 1.00 0.00 C ATOM 747 C SER A 51 -6.590 0.182 6.468 1.00 0.00 C ATOM 748 O SER A 51 -6.482 -0.623 7.392 1.00 0.00 O ATOM 749 CB SER A 51 -5.031 2.030 5.791 1.00 0.00 C ATOM 750 OG SER A 51 -6.119 2.878 5.433 1.00 0.00 O ATOM 0 H SER A 51 -5.435 0.995 3.567 1.00 0.00 H new ATOM 0 HA SER A 51 -4.517 -0.036 5.942 1.00 0.00 H new ATOM 0 HB2 SER A 51 -4.753 2.216 6.828 1.00 0.00 H new ATOM 0 HB3 SER A 51 -4.163 2.276 5.179 1.00 0.00 H new ATOM 0 HG SER A 51 -6.010 3.176 4.506 1.00 0.00 H new ATOM 756 N THR A 52 -7.718 0.788 6.128 1.00 0.00 N ATOM 757 CA THR A 52 -8.951 0.534 6.852 1.00 0.00 C ATOM 758 C THR A 52 -9.248 -0.966 6.891 1.00 0.00 C ATOM 759 O THR A 52 -10.023 -1.428 7.727 1.00 0.00 O ATOM 760 CB THR A 52 -10.063 1.356 6.196 1.00 0.00 C ATOM 761 OG1 THR A 52 -9.762 2.700 6.562 1.00 0.00 O ATOM 762 CG2 THR A 52 -11.433 1.096 6.826 1.00 0.00 C ATOM 0 H THR A 52 -7.804 1.454 5.360 1.00 0.00 H new ATOM 0 HA THR A 52 -8.868 0.844 7.894 1.00 0.00 H new ATOM 0 HB THR A 52 -10.104 1.127 5.131 1.00 0.00 H new ATOM 0 HG1 THR A 52 -10.433 3.302 6.177 1.00 0.00 H new ATOM 0 HG21 THR A 52 -12.186 1.704 6.324 1.00 0.00 H new ATOM 0 HG22 THR A 52 -11.688 0.042 6.720 1.00 0.00 H new ATOM 0 HG23 THR A 52 -11.402 1.357 7.884 1.00 0.00 H new ATOM 770 N ARG A 53 -8.615 -1.686 5.976 1.00 0.00 N ATOM 771 CA ARG A 53 -8.801 -3.125 5.895 1.00 0.00 C ATOM 772 C ARG A 53 -8.002 -3.826 6.995 1.00 0.00 C ATOM 773 O ARG A 53 -8.473 -4.796 7.588 1.00 0.00 O ATOM 774 CB ARG A 53 -8.359 -3.661 4.532 1.00 0.00 C ATOM 775 CG ARG A 53 -9.412 -4.605 3.947 1.00 0.00 C ATOM 776 CD ARG A 53 -9.599 -5.836 4.836 1.00 0.00 C ATOM 777 NE ARG A 53 -9.591 -7.064 4.009 1.00 0.00 N ATOM 778 CZ ARG A 53 -9.413 -8.298 4.499 1.00 0.00 C ATOM 779 NH1 ARG A 53 -9.228 -8.477 5.814 1.00 0.00 N ATOM 780 NH2 ARG A 53 -9.420 -9.354 3.674 1.00 0.00 N ATOM 0 H ARG A 53 -7.973 -1.300 5.284 1.00 0.00 H new ATOM 0 HA ARG A 53 -9.863 -3.330 6.026 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -8.190 -2.830 3.848 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -7.410 -4.187 4.634 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -10.361 -4.078 3.845 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -9.111 -4.917 2.947 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -8.803 -5.883 5.579 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -10.540 -5.761 5.382 1.00 0.00 H new ATOM 0 HE ARG A 53 -9.730 -6.964 3.003 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -9.223 -7.674 6.442 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -9.093 -9.417 6.187 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -9.561 -9.218 2.673 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -9.284 -10.294 4.047 1.00 0.00 H new ATOM 794 N TYR A 54 -6.806 -3.308 7.236 1.00 0.00 N ATOM 795 CA TYR A 54 -5.937 -3.872 8.254 1.00 0.00 C ATOM 796 C TYR A 54 -6.212 -3.242 9.621 1.00 0.00 C ATOM 797 O TYR A 54 -5.913 -3.837 10.655 1.00 0.00 O ATOM 798 CB TYR A 54 -4.509 -3.530 7.826 1.00 0.00 C ATOM 799 CG TYR A 54 -3.980 -4.390 6.676 1.00 0.00 C ATOM 800 CD1 TYR A 54 -4.666 -4.438 5.479 1.00 0.00 C ATOM 801 CD2 TYR A 54 -2.819 -5.118 6.836 1.00 0.00 C ATOM 802 CE1 TYR A 54 -4.169 -5.248 4.397 1.00 0.00 C ATOM 803 CE2 TYR A 54 -2.322 -5.928 5.754 1.00 0.00 C ATOM 804 CZ TYR A 54 -3.021 -5.953 4.588 1.00 0.00 C ATOM 805 OH TYR A 54 -2.552 -6.717 3.566 1.00 0.00 O ATOM 0 H TYR A 54 -6.419 -2.503 6.743 1.00 0.00 H new ATOM 0 HA TYR A 54 -6.100 -4.946 8.346 1.00 0.00 H new ATOM 0 HB2 TYR A 54 -4.471 -2.482 7.529 1.00 0.00 H new ATOM 0 HB3 TYR A 54 -3.847 -3.643 8.684 1.00 0.00 H new ATOM 0 HD1 TYR A 54 -5.575 -3.868 5.354 1.00 0.00 H new ATOM 0 HD2 TYR A 54 -2.283 -5.080 7.773 1.00 0.00 H new ATOM 0 HE1 TYR A 54 -4.696 -5.295 3.455 1.00 0.00 H new ATOM 0 HE2 TYR A 54 -1.414 -6.503 5.866 1.00 0.00 H new ATOM 0 HH TYR A 54 -1.725 -7.163 3.844 1.00 0.00 H new