USER MOD reduce.3.24.130724 H: found=0, std=0, add=370, rem=0, adj=11 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 32 CYS SG : rot -55:sc= -3.01! USER MOD Set 1.2: A 36 ASN :FLIP amide:sc= 1.03 F(o=-5.9,f=-2) USER MOD Set 1.3: A 43 CYS SG : rot 13:sc= -0.0155 USER MOD Single : A 8 GLN : amide:sc= 0 K(o=0,f=-0.56) USER MOD Single : A 12 GLN : amide:sc= -0.0754 X(o=-0.075,f=-0.5) USER MOD Single : A 15 HIS : no HD1:sc= -0.346 X(o=-0.35,f=-0.021) USER MOD Single : A 19 GLN : amide:sc= -0.0379 X(o=-0.038,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot 180:sc= -0.0164 USER MOD Single : A 33 MET CE :methyl 137:sc= -0.479 (180deg=-3.24!) USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 ASN : amide:sc= -0.0636 X(o=-0.064,f=-0.064) USER MOD Single : A 39 ASN : amide:sc= -0.499 X(o=-0.5,f=-0.98) USER MOD Single : A 44 CYS SG : rot 49:sc= 0.433 USER MOD Single : A 48 SER OG : rot 67:sc= 0.0839 USER MOD Single : A 49 GLN :FLIP amide:sc= -1.04 F(o=-1.6,f=-1) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 66 N GLN A 8 10.611 -2.881 -11.260 1.00 0.00 N ATOM 67 CA GLN A 8 11.243 -2.820 -9.953 1.00 0.00 C ATOM 68 C GLN A 8 10.545 -1.780 -9.074 1.00 0.00 C ATOM 69 O GLN A 8 10.126 -0.731 -9.561 1.00 0.00 O ATOM 70 CB GLN A 8 12.737 -2.517 -10.080 1.00 0.00 C ATOM 71 CG GLN A 8 13.505 -3.743 -10.577 1.00 0.00 C ATOM 72 CD GLN A 8 15.015 -3.501 -10.529 1.00 0.00 C ATOM 73 OE1 GLN A 8 15.488 -2.378 -10.472 1.00 0.00 O ATOM 74 NE2 GLN A 8 15.743 -4.614 -10.554 1.00 0.00 N ATOM 0 HA GLN A 8 11.143 -3.795 -9.477 1.00 0.00 H new ATOM 0 HB2 GLN A 8 12.886 -1.686 -10.770 1.00 0.00 H new ATOM 0 HB3 GLN A 8 13.132 -2.204 -9.113 1.00 0.00 H new ATOM 0 HG2 GLN A 8 13.252 -4.608 -9.964 1.00 0.00 H new ATOM 0 HG3 GLN A 8 13.203 -3.977 -11.598 1.00 0.00 H new ATOM 0 HE21 GLN A 8 15.283 -5.523 -10.602 1.00 0.00 H new ATOM 0 HE22 GLN A 8 16.761 -4.558 -10.525 1.00 0.00 H new ATOM 83 N ILE A 9 10.442 -2.108 -7.794 1.00 0.00 N ATOM 84 CA ILE A 9 9.802 -1.215 -6.843 1.00 0.00 C ATOM 85 C ILE A 9 10.263 0.220 -7.106 1.00 0.00 C ATOM 86 O ILE A 9 11.419 0.449 -7.458 1.00 0.00 O ATOM 87 CB ILE A 9 10.055 -1.689 -5.410 1.00 0.00 C ATOM 88 CG1 ILE A 9 9.032 -2.749 -4.995 1.00 0.00 C ATOM 89 CG2 ILE A 9 10.082 -0.508 -4.438 1.00 0.00 C ATOM 90 CD1 ILE A 9 7.649 -2.127 -4.793 1.00 0.00 C ATOM 0 H ILE A 9 10.791 -2.979 -7.394 1.00 0.00 H new ATOM 0 HA ILE A 9 8.720 -1.231 -6.974 1.00 0.00 H new ATOM 0 HB ILE A 9 11.038 -2.158 -5.374 1.00 0.00 H new ATOM 0 HG12 ILE A 9 8.978 -3.525 -5.758 1.00 0.00 H new ATOM 0 HG13 ILE A 9 9.356 -3.231 -4.073 1.00 0.00 H new ATOM 0 HG21 ILE A 9 10.263 -0.873 -3.427 1.00 0.00 H new ATOM 0 HG22 ILE A 9 10.878 0.180 -4.724 1.00 0.00 H new ATOM 0 HG23 ILE A 9 9.124 0.011 -4.470 1.00 0.00 H new ATOM 0 HD11 ILE A 9 6.941 -2.902 -4.499 1.00 0.00 H new ATOM 0 HD12 ILE A 9 7.702 -1.368 -4.012 1.00 0.00 H new ATOM 0 HD13 ILE A 9 7.317 -1.667 -5.724 1.00 0.00 H new ATOM 102 N ASP A 10 9.335 1.148 -6.926 1.00 0.00 N ATOM 103 CA ASP A 10 9.632 2.554 -7.140 1.00 0.00 C ATOM 104 C ASP A 10 9.635 3.281 -5.793 1.00 0.00 C ATOM 105 O ASP A 10 8.579 3.645 -5.278 1.00 0.00 O ATOM 106 CB ASP A 10 8.575 3.211 -8.029 1.00 0.00 C ATOM 107 CG ASP A 10 8.845 4.676 -8.380 1.00 0.00 C ATOM 108 OD1 ASP A 10 9.421 5.370 -7.515 1.00 0.00 O ATOM 109 OD2 ASP A 10 8.469 5.068 -9.506 1.00 0.00 O ATOM 0 H ASP A 10 8.377 0.954 -6.634 1.00 0.00 H new ATOM 0 HA ASP A 10 10.605 2.623 -7.626 1.00 0.00 H new ATOM 0 HB2 ASP A 10 8.494 2.640 -8.954 1.00 0.00 H new ATOM 0 HB3 ASP A 10 7.609 3.145 -7.528 1.00 0.00 H new ATOM 114 N PHE A 11 10.834 3.470 -5.262 1.00 0.00 N ATOM 115 CA PHE A 11 10.988 4.147 -3.985 1.00 0.00 C ATOM 116 C PHE A 11 10.393 5.555 -4.036 1.00 0.00 C ATOM 117 O PHE A 11 9.584 5.922 -3.185 1.00 0.00 O ATOM 118 CB PHE A 11 12.490 4.250 -3.712 1.00 0.00 C ATOM 119 CG PHE A 11 13.057 3.083 -2.901 1.00 0.00 C ATOM 120 CD1 PHE A 11 12.457 1.864 -2.954 1.00 0.00 C ATOM 121 CD2 PHE A 11 14.161 3.265 -2.128 1.00 0.00 C ATOM 122 CE1 PHE A 11 12.983 0.780 -2.202 1.00 0.00 C ATOM 123 CE2 PHE A 11 14.687 2.181 -1.376 1.00 0.00 C ATOM 124 CZ PHE A 11 14.087 0.962 -1.428 1.00 0.00 C ATOM 0 H PHE A 11 11.708 3.166 -5.692 1.00 0.00 H new ATOM 0 HA PHE A 11 10.470 3.591 -3.204 1.00 0.00 H new ATOM 0 HB2 PHE A 11 13.019 4.308 -4.663 1.00 0.00 H new ATOM 0 HB3 PHE A 11 12.689 5.180 -3.179 1.00 0.00 H new ATOM 0 HD1 PHE A 11 11.580 1.720 -3.568 1.00 0.00 H new ATOM 0 HD2 PHE A 11 14.638 4.233 -2.086 1.00 0.00 H new ATOM 0 HE1 PHE A 11 12.507 -0.188 -2.245 1.00 0.00 H new ATOM 0 HE2 PHE A 11 15.564 2.325 -0.763 1.00 0.00 H new ATOM 0 HZ PHE A 11 14.487 0.138 -0.855 1.00 0.00 H new ATOM 134 N GLN A 12 10.816 6.306 -5.042 1.00 0.00 N ATOM 135 CA GLN A 12 10.335 7.666 -5.215 1.00 0.00 C ATOM 136 C GLN A 12 8.811 7.710 -5.095 1.00 0.00 C ATOM 137 O GLN A 12 8.259 8.615 -4.472 1.00 0.00 O ATOM 138 CB GLN A 12 10.796 8.245 -6.554 1.00 0.00 C ATOM 139 CG GLN A 12 10.805 9.775 -6.516 1.00 0.00 C ATOM 140 CD GLN A 12 11.831 10.342 -7.500 1.00 0.00 C ATOM 141 OE1 GLN A 12 12.959 9.886 -7.591 1.00 0.00 O ATOM 142 NE2 GLN A 12 11.378 11.358 -8.228 1.00 0.00 N ATOM 0 H GLN A 12 11.487 5.998 -5.746 1.00 0.00 H new ATOM 0 HA GLN A 12 10.760 8.283 -4.424 1.00 0.00 H new ATOM 0 HB2 GLN A 12 11.795 7.878 -6.788 1.00 0.00 H new ATOM 0 HB3 GLN A 12 10.135 7.901 -7.350 1.00 0.00 H new ATOM 0 HG2 GLN A 12 9.813 10.154 -6.761 1.00 0.00 H new ATOM 0 HG3 GLN A 12 11.037 10.116 -5.507 1.00 0.00 H new ATOM 0 HE21 GLN A 12 10.422 11.690 -8.101 1.00 0.00 H new ATOM 0 HE22 GLN A 12 11.986 11.805 -8.914 1.00 0.00 H new ATOM 151 N VAL A 13 8.173 6.719 -5.701 1.00 0.00 N ATOM 152 CA VAL A 13 6.723 6.632 -5.670 1.00 0.00 C ATOM 153 C VAL A 13 6.273 6.184 -4.278 1.00 0.00 C ATOM 154 O VAL A 13 5.239 6.629 -3.783 1.00 0.00 O ATOM 155 CB VAL A 13 6.230 5.707 -6.784 1.00 0.00 C ATOM 156 CG1 VAL A 13 4.742 5.394 -6.619 1.00 0.00 C ATOM 157 CG2 VAL A 13 6.514 6.310 -8.162 1.00 0.00 C ATOM 0 H VAL A 13 8.634 5.969 -6.216 1.00 0.00 H new ATOM 0 HA VAL A 13 6.278 7.609 -5.857 1.00 0.00 H new ATOM 0 HB VAL A 13 6.780 4.769 -6.708 1.00 0.00 H new ATOM 0 HG11 VAL A 13 4.417 4.735 -7.424 1.00 0.00 H new ATOM 0 HG12 VAL A 13 4.578 4.903 -5.660 1.00 0.00 H new ATOM 0 HG13 VAL A 13 4.169 6.321 -6.656 1.00 0.00 H new ATOM 0 HG21 VAL A 13 6.154 5.633 -8.937 1.00 0.00 H new ATOM 0 HG22 VAL A 13 6.003 7.269 -8.252 1.00 0.00 H new ATOM 0 HG23 VAL A 13 7.587 6.458 -8.280 1.00 0.00 H new ATOM 167 N LEU A 14 7.072 5.308 -3.686 1.00 0.00 N ATOM 168 CA LEU A 14 6.769 4.794 -2.361 1.00 0.00 C ATOM 169 C LEU A 14 6.888 5.927 -1.340 1.00 0.00 C ATOM 170 O LEU A 14 5.930 6.234 -0.633 1.00 0.00 O ATOM 171 CB LEU A 14 7.648 3.583 -2.042 1.00 0.00 C ATOM 172 CG LEU A 14 8.067 3.426 -0.579 1.00 0.00 C ATOM 173 CD1 LEU A 14 7.008 2.659 0.215 1.00 0.00 C ATOM 174 CD2 LEU A 14 9.447 2.775 -0.471 1.00 0.00 C ATOM 0 H LEU A 14 7.929 4.941 -4.100 1.00 0.00 H new ATOM 0 HA LEU A 14 5.742 4.433 -2.318 1.00 0.00 H new ATOM 0 HB2 LEU A 14 7.115 2.682 -2.345 1.00 0.00 H new ATOM 0 HB3 LEU A 14 8.549 3.642 -2.653 1.00 0.00 H new ATOM 0 HG LEU A 14 8.144 4.419 -0.137 1.00 0.00 H new ATOM 0 HD11 LEU A 14 7.330 2.561 1.252 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.063 3.201 0.178 1.00 0.00 H new ATOM 0 HD13 LEU A 14 6.875 1.668 -0.219 1.00 0.00 H new ATOM 0 HD21 LEU A 14 9.721 2.675 0.579 1.00 0.00 H new ATOM 0 HD22 LEU A 14 9.421 1.789 -0.935 1.00 0.00 H new ATOM 0 HD23 LEU A 14 10.183 3.397 -0.980 1.00 0.00 H new ATOM 186 N HIS A 15 8.073 6.519 -1.296 1.00 0.00 N ATOM 187 CA HIS A 15 8.330 7.611 -0.373 1.00 0.00 C ATOM 188 C HIS A 15 7.111 8.533 -0.317 1.00 0.00 C ATOM 189 O HIS A 15 6.514 8.716 0.743 1.00 0.00 O ATOM 190 CB HIS A 15 9.616 8.350 -0.750 1.00 0.00 C ATOM 191 CG HIS A 15 9.927 9.533 0.135 1.00 0.00 C ATOM 192 ND1 HIS A 15 10.823 10.524 -0.226 1.00 0.00 N ATOM 193 CD2 HIS A 15 9.452 9.873 1.368 1.00 0.00 C ATOM 194 CE1 HIS A 15 10.877 11.415 0.754 1.00 0.00 C ATOM 195 NE2 HIS A 15 10.027 11.009 1.740 1.00 0.00 N ATOM 0 H HIS A 15 8.865 6.263 -1.885 1.00 0.00 H new ATOM 0 HA HIS A 15 8.489 7.215 0.630 1.00 0.00 H new ATOM 0 HB2 HIS A 15 10.450 7.650 -0.709 1.00 0.00 H new ATOM 0 HB3 HIS A 15 9.537 8.692 -1.782 1.00 0.00 H new ATOM 0 HD2 HIS A 15 8.730 9.312 1.943 1.00 0.00 H new ATOM 0 HE1 HIS A 15 11.487 12.306 0.769 1.00 0.00 H new ATOM 0 HE2 HIS A 15 9.861 11.499 2.619 1.00 0.00 H new ATOM 203 N ASP A 16 6.777 9.091 -1.472 1.00 0.00 N ATOM 204 CA ASP A 16 5.640 9.990 -1.568 1.00 0.00 C ATOM 205 C ASP A 16 4.490 9.443 -0.719 1.00 0.00 C ATOM 206 O ASP A 16 3.810 10.200 -0.028 1.00 0.00 O ATOM 207 CB ASP A 16 5.148 10.104 -3.012 1.00 0.00 C ATOM 208 CG ASP A 16 4.256 11.313 -3.298 1.00 0.00 C ATOM 209 OD1 ASP A 16 3.059 11.230 -2.947 1.00 0.00 O ATOM 210 OD2 ASP A 16 4.790 12.293 -3.860 1.00 0.00 O ATOM 0 H ASP A 16 7.274 8.937 -2.349 1.00 0.00 H new ATOM 0 HA ASP A 16 5.956 10.972 -1.216 1.00 0.00 H new ATOM 0 HB2 ASP A 16 6.014 10.146 -3.673 1.00 0.00 H new ATOM 0 HB3 ASP A 16 4.598 9.198 -3.265 1.00 0.00 H new ATOM 215 N LEU A 17 4.308 8.133 -0.799 1.00 0.00 N ATOM 216 CA LEU A 17 3.253 7.476 -0.047 1.00 0.00 C ATOM 217 C LEU A 17 3.689 7.327 1.411 1.00 0.00 C ATOM 218 O LEU A 17 2.923 7.625 2.326 1.00 0.00 O ATOM 219 CB LEU A 17 2.864 6.154 -0.712 1.00 0.00 C ATOM 220 CG LEU A 17 2.525 6.226 -2.202 1.00 0.00 C ATOM 221 CD1 LEU A 17 2.878 4.917 -2.909 1.00 0.00 C ATOM 222 CD2 LEU A 17 1.059 6.614 -2.412 1.00 0.00 C ATOM 0 H LEU A 17 4.874 7.509 -1.374 1.00 0.00 H new ATOM 0 HA LEU A 17 2.348 8.084 -0.048 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.685 5.449 -0.580 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.003 5.744 -0.183 1.00 0.00 H new ATOM 0 HG LEU A 17 3.134 7.009 -2.653 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.627 4.996 -3.967 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.945 4.723 -2.803 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.314 4.098 -2.462 1.00 0.00 H new ATOM 0 HD21 LEU A 17 0.844 6.658 -3.480 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.415 5.870 -1.942 1.00 0.00 H new ATOM 0 HD23 LEU A 17 0.873 7.590 -1.964 1.00 0.00 H new ATOM 234 N ARG A 18 4.919 6.865 1.584 1.00 0.00 N ATOM 235 CA ARG A 18 5.467 6.673 2.916 1.00 0.00 C ATOM 236 C ARG A 18 5.052 7.826 3.832 1.00 0.00 C ATOM 237 O ARG A 18 4.925 7.647 5.042 1.00 0.00 O ATOM 238 CB ARG A 18 6.994 6.585 2.876 1.00 0.00 C ATOM 239 CG ARG A 18 7.451 5.242 2.304 1.00 0.00 C ATOM 240 CD ARG A 18 7.312 4.128 3.344 1.00 0.00 C ATOM 241 NE ARG A 18 5.921 3.623 3.362 1.00 0.00 N ATOM 242 CZ ARG A 18 5.393 2.913 4.368 1.00 0.00 C ATOM 243 NH1 ARG A 18 6.137 2.618 5.443 1.00 0.00 N ATOM 244 NH2 ARG A 18 4.121 2.497 4.299 1.00 0.00 N ATOM 0 H ARG A 18 5.552 6.618 0.823 1.00 0.00 H new ATOM 0 HA ARG A 18 5.071 5.735 3.306 1.00 0.00 H new ATOM 0 HB2 ARG A 18 7.393 7.398 2.269 1.00 0.00 H new ATOM 0 HB3 ARG A 18 7.396 6.712 3.881 1.00 0.00 H new ATOM 0 HG2 ARG A 18 6.859 4.997 1.422 1.00 0.00 H new ATOM 0 HG3 ARG A 18 8.489 5.315 1.980 1.00 0.00 H new ATOM 0 HD2 ARG A 18 8.000 3.315 3.112 1.00 0.00 H new ATOM 0 HD3 ARG A 18 7.584 4.504 4.330 1.00 0.00 H new ATOM 0 HE ARG A 18 5.327 3.828 2.558 1.00 0.00 H new ATOM 0 HH11 ARG A 18 7.105 2.934 5.495 1.00 0.00 H new ATOM 0 HH12 ARG A 18 5.735 2.077 6.209 1.00 0.00 H new ATOM 0 HH21 ARG A 18 3.555 2.721 3.481 1.00 0.00 H new ATOM 0 HH22 ARG A 18 3.719 1.956 5.065 1.00 0.00 H new ATOM 258 N GLN A 19 4.853 8.984 3.219 1.00 0.00 N ATOM 259 CA GLN A 19 4.456 10.166 3.965 1.00 0.00 C ATOM 260 C GLN A 19 2.950 10.142 4.235 1.00 0.00 C ATOM 261 O GLN A 19 2.514 10.377 5.361 1.00 0.00 O ATOM 262 CB GLN A 19 4.860 11.442 3.224 1.00 0.00 C ATOM 263 CG GLN A 19 6.304 11.830 3.547 1.00 0.00 C ATOM 264 CD GLN A 19 6.368 12.729 4.784 1.00 0.00 C ATOM 265 OE1 GLN A 19 6.822 12.336 5.846 1.00 0.00 O ATOM 266 NE2 GLN A 19 5.888 13.953 4.588 1.00 0.00 N ATOM 0 H GLN A 19 4.959 9.129 2.215 1.00 0.00 H new ATOM 0 HA GLN A 19 4.977 10.160 4.922 1.00 0.00 H new ATOM 0 HB2 GLN A 19 4.751 11.293 2.150 1.00 0.00 H new ATOM 0 HB3 GLN A 19 4.190 12.256 3.502 1.00 0.00 H new ATOM 0 HG2 GLN A 19 6.897 10.931 3.716 1.00 0.00 H new ATOM 0 HG3 GLN A 19 6.745 12.347 2.694 1.00 0.00 H new ATOM 0 HE21 GLN A 19 5.523 14.217 3.673 1.00 0.00 H new ATOM 0 HE22 GLN A 19 5.885 14.628 5.353 1.00 0.00 H new ATOM 275 N LYS A 20 2.197 9.855 3.183 1.00 0.00 N ATOM 276 CA LYS A 20 0.749 9.797 3.293 1.00 0.00 C ATOM 277 C LYS A 20 0.356 8.609 4.174 1.00 0.00 C ATOM 278 O LYS A 20 -0.557 8.714 4.991 1.00 0.00 O ATOM 279 CB LYS A 20 0.107 9.772 1.905 1.00 0.00 C ATOM 280 CG LYS A 20 0.218 11.138 1.224 1.00 0.00 C ATOM 281 CD LYS A 20 0.115 11.003 -0.296 1.00 0.00 C ATOM 282 CE LYS A 20 0.143 12.376 -0.971 1.00 0.00 C ATOM 283 NZ LYS A 20 -1.164 12.672 -1.598 1.00 0.00 N ATOM 0 H LYS A 20 2.562 9.660 2.251 1.00 0.00 H new ATOM 0 HA LYS A 20 0.368 10.695 3.779 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.592 9.015 1.290 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.942 9.489 1.991 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.571 11.795 1.589 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.168 11.604 1.488 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.939 10.394 -0.667 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.807 10.484 -0.557 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.383 13.144 -0.236 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.929 12.401 -1.726 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.128 13.607 -2.051 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.378 11.948 -2.314 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.907 12.669 -0.870 1.00 0.00 H new ATOM 297 N PHE A 21 1.066 7.508 3.978 1.00 0.00 N ATOM 298 CA PHE A 21 0.802 6.302 4.744 1.00 0.00 C ATOM 299 C PHE A 21 2.079 5.786 5.412 1.00 0.00 C ATOM 300 O PHE A 21 2.620 4.756 5.013 1.00 0.00 O ATOM 301 CB PHE A 21 0.295 5.247 3.759 1.00 0.00 C ATOM 302 CG PHE A 21 -0.839 5.734 2.855 1.00 0.00 C ATOM 303 CD1 PHE A 21 -2.129 5.651 3.278 1.00 0.00 C ATOM 304 CD2 PHE A 21 -0.558 6.250 1.629 1.00 0.00 C ATOM 305 CE1 PHE A 21 -3.182 6.103 2.440 1.00 0.00 C ATOM 306 CE2 PHE A 21 -1.611 6.702 0.790 1.00 0.00 C ATOM 307 CZ PHE A 21 -2.901 6.619 1.213 1.00 0.00 C ATOM 0 H PHE A 21 1.824 7.426 3.300 1.00 0.00 H new ATOM 0 HA PHE A 21 0.073 6.511 5.527 1.00 0.00 H new ATOM 0 HB2 PHE A 21 1.126 4.917 3.136 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -0.048 4.377 4.319 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -2.352 5.241 4.252 1.00 0.00 H new ATOM 0 HD2 PHE A 21 0.466 6.316 1.293 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -4.206 6.037 2.777 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -1.387 7.112 -0.184 1.00 0.00 H new ATOM 0 HZ PHE A 21 -3.702 6.963 0.575 1.00 0.00 H new ATOM 317 N PRO A 22 2.535 6.547 6.444 1.00 0.00 N ATOM 318 CA PRO A 22 3.737 6.178 7.171 1.00 0.00 C ATOM 319 C PRO A 22 3.471 5.000 8.111 1.00 0.00 C ATOM 320 O PRO A 22 4.317 4.122 8.267 1.00 0.00 O ATOM 321 CB PRO A 22 4.156 7.441 7.905 1.00 0.00 C ATOM 322 CG PRO A 22 2.926 8.333 7.935 1.00 0.00 C ATOM 323 CD PRO A 22 1.919 7.773 6.943 1.00 0.00 C ATOM 0 HA PRO A 22 4.535 5.831 6.515 1.00 0.00 H new ATOM 0 HB2 PRO A 22 4.497 7.211 8.915 1.00 0.00 H new ATOM 0 HB3 PRO A 22 4.983 7.934 7.394 1.00 0.00 H new ATOM 0 HG2 PRO A 22 2.499 8.361 8.938 1.00 0.00 H new ATOM 0 HG3 PRO A 22 3.191 9.357 7.673 1.00 0.00 H new ATOM 0 HD2 PRO A 22 0.962 7.569 7.423 1.00 0.00 H new ATOM 0 HD3 PRO A 22 1.726 8.477 6.134 1.00 0.00 H new ATOM 331 N GLU A 23 2.290 5.021 8.712 1.00 0.00 N ATOM 332 CA GLU A 23 1.901 3.966 9.633 1.00 0.00 C ATOM 333 C GLU A 23 1.790 2.631 8.894 1.00 0.00 C ATOM 334 O GLU A 23 2.349 1.626 9.331 1.00 0.00 O ATOM 335 CB GLU A 23 0.590 4.312 10.341 1.00 0.00 C ATOM 336 CG GLU A 23 -0.553 4.464 9.335 1.00 0.00 C ATOM 337 CD GLU A 23 -1.774 5.115 9.986 1.00 0.00 C ATOM 338 OE1 GLU A 23 -1.702 6.339 10.232 1.00 0.00 O ATOM 339 OE2 GLU A 23 -2.753 4.375 10.224 1.00 0.00 O ATOM 0 H GLU A 23 1.590 5.751 8.579 1.00 0.00 H new ATOM 0 HA GLU A 23 2.674 3.873 10.396 1.00 0.00 H new ATOM 0 HB2 GLU A 23 0.344 3.531 11.061 1.00 0.00 H new ATOM 0 HB3 GLU A 23 0.710 5.238 10.904 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -0.221 5.068 8.491 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -0.826 3.486 8.939 1.00 0.00 H new ATOM 346 N VAL A 24 1.063 2.663 7.786 1.00 0.00 N ATOM 347 CA VAL A 24 0.871 1.468 6.982 1.00 0.00 C ATOM 348 C VAL A 24 2.213 0.754 6.808 1.00 0.00 C ATOM 349 O VAL A 24 3.251 1.400 6.672 1.00 0.00 O ATOM 350 CB VAL A 24 0.211 1.834 5.651 1.00 0.00 C ATOM 351 CG1 VAL A 24 0.165 0.626 4.712 1.00 0.00 C ATOM 352 CG2 VAL A 24 -1.189 2.410 5.872 1.00 0.00 C ATOM 0 H VAL A 24 0.600 3.498 7.427 1.00 0.00 H new ATOM 0 HA VAL A 24 0.197 0.774 7.484 1.00 0.00 H new ATOM 0 HB VAL A 24 0.819 2.605 5.177 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -0.309 0.913 3.773 1.00 0.00 H new ATOM 0 HG12 VAL A 24 1.179 0.279 4.515 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -0.409 -0.175 5.178 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -1.635 2.662 4.910 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -1.811 1.671 6.378 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -1.120 3.308 6.486 1.00 0.00 H new ATOM 362 N PRO A 25 2.147 -0.604 6.819 1.00 0.00 N ATOM 363 CA PRO A 25 3.344 -1.413 6.665 1.00 0.00 C ATOM 364 C PRO A 25 3.822 -1.413 5.211 1.00 0.00 C ATOM 365 O PRO A 25 3.126 -1.908 4.325 1.00 0.00 O ATOM 366 CB PRO A 25 2.952 -2.795 7.161 1.00 0.00 C ATOM 367 CG PRO A 25 1.433 -2.830 7.139 1.00 0.00 C ATOM 368 CD PRO A 25 0.935 -1.403 6.979 1.00 0.00 C ATOM 0 HA PRO A 25 4.189 -1.026 7.234 1.00 0.00 H new ATOM 0 HB2 PRO A 25 3.370 -3.573 6.522 1.00 0.00 H new ATOM 0 HB3 PRO A 25 3.332 -2.971 8.167 1.00 0.00 H new ATOM 0 HG2 PRO A 25 1.078 -3.452 6.318 1.00 0.00 H new ATOM 0 HG3 PRO A 25 1.048 -3.267 8.060 1.00 0.00 H new ATOM 0 HD2 PRO A 25 0.280 -1.307 6.113 1.00 0.00 H new ATOM 0 HD3 PRO A 25 0.362 -1.083 7.849 1.00 0.00 H new ATOM 376 N GLU A 26 5.005 -0.852 5.010 1.00 0.00 N ATOM 377 CA GLU A 26 5.583 -0.782 3.679 1.00 0.00 C ATOM 378 C GLU A 26 5.406 -2.116 2.952 1.00 0.00 C ATOM 379 O GLU A 26 4.862 -2.158 1.849 1.00 0.00 O ATOM 380 CB GLU A 26 7.060 -0.385 3.743 1.00 0.00 C ATOM 381 CG GLU A 26 7.625 -0.147 2.341 1.00 0.00 C ATOM 382 CD GLU A 26 8.957 -0.877 2.157 1.00 0.00 C ATOM 383 OE1 GLU A 26 9.988 -0.279 2.532 1.00 0.00 O ATOM 384 OE2 GLU A 26 8.914 -2.016 1.644 1.00 0.00 O ATOM 0 H GLU A 26 5.579 -0.442 5.747 1.00 0.00 H new ATOM 0 HA GLU A 26 5.057 -0.011 3.116 1.00 0.00 H new ATOM 0 HB2 GLU A 26 7.172 0.519 4.342 1.00 0.00 H new ATOM 0 HB3 GLU A 26 7.630 -1.170 4.240 1.00 0.00 H new ATOM 0 HG2 GLU A 26 6.911 -0.492 1.593 1.00 0.00 H new ATOM 0 HG3 GLU A 26 7.766 0.922 2.178 1.00 0.00 H new ATOM 391 N VAL A 27 5.874 -3.173 3.598 1.00 0.00 N ATOM 392 CA VAL A 27 5.774 -4.505 3.026 1.00 0.00 C ATOM 393 C VAL A 27 4.421 -4.654 2.327 1.00 0.00 C ATOM 394 O VAL A 27 4.354 -5.126 1.193 1.00 0.00 O ATOM 395 CB VAL A 27 6.005 -5.559 4.111 1.00 0.00 C ATOM 396 CG1 VAL A 27 5.484 -5.075 5.466 1.00 0.00 C ATOM 397 CG2 VAL A 27 5.367 -6.895 3.723 1.00 0.00 C ATOM 0 H VAL A 27 6.324 -3.134 4.513 1.00 0.00 H new ATOM 0 HA VAL A 27 6.548 -4.657 2.274 1.00 0.00 H new ATOM 0 HB VAL A 27 7.080 -5.715 4.202 1.00 0.00 H new ATOM 0 HG11 VAL A 27 5.661 -5.843 6.219 1.00 0.00 H new ATOM 0 HG12 VAL A 27 6.005 -4.161 5.751 1.00 0.00 H new ATOM 0 HG13 VAL A 27 4.415 -4.876 5.395 1.00 0.00 H new ATOM 0 HG21 VAL A 27 5.546 -7.626 4.511 1.00 0.00 H new ATOM 0 HG22 VAL A 27 4.294 -6.761 3.590 1.00 0.00 H new ATOM 0 HG23 VAL A 27 5.806 -7.251 2.791 1.00 0.00 H new ATOM 407 N VAL A 28 3.378 -4.244 3.032 1.00 0.00 N ATOM 408 CA VAL A 28 2.031 -4.326 2.493 1.00 0.00 C ATOM 409 C VAL A 28 1.907 -3.380 1.297 1.00 0.00 C ATOM 410 O VAL A 28 1.392 -3.765 0.248 1.00 0.00 O ATOM 411 CB VAL A 28 1.008 -4.035 3.593 1.00 0.00 C ATOM 412 CG1 VAL A 28 -0.386 -3.815 3.002 1.00 0.00 C ATOM 413 CG2 VAL A 28 0.990 -5.156 4.635 1.00 0.00 C ATOM 0 H VAL A 28 3.438 -3.854 3.972 1.00 0.00 H new ATOM 0 HA VAL A 28 1.824 -5.334 2.134 1.00 0.00 H new ATOM 0 HB VAL A 28 1.308 -3.115 4.094 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -1.094 -3.610 3.805 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -0.361 -2.968 2.316 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -0.698 -4.710 2.463 1.00 0.00 H new ATOM 0 HG21 VAL A 28 0.255 -4.925 5.406 1.00 0.00 H new ATOM 0 HG22 VAL A 28 0.726 -6.097 4.152 1.00 0.00 H new ATOM 0 HG23 VAL A 28 1.976 -5.246 5.090 1.00 0.00 H new ATOM 423 N VAL A 29 2.387 -2.161 1.494 1.00 0.00 N ATOM 424 CA VAL A 29 2.336 -1.158 0.444 1.00 0.00 C ATOM 425 C VAL A 29 2.975 -1.722 -0.826 1.00 0.00 C ATOM 426 O VAL A 29 2.331 -1.788 -1.872 1.00 0.00 O ATOM 427 CB VAL A 29 3.000 0.135 0.923 1.00 0.00 C ATOM 428 CG1 VAL A 29 3.057 1.171 -0.201 1.00 0.00 C ATOM 429 CG2 VAL A 29 2.282 0.697 2.152 1.00 0.00 C ATOM 0 H VAL A 29 2.813 -1.845 2.365 1.00 0.00 H new ATOM 0 HA VAL A 29 1.302 -0.908 0.205 1.00 0.00 H new ATOM 0 HB VAL A 29 4.024 -0.101 1.212 1.00 0.00 H new ATOM 0 HG11 VAL A 29 3.533 2.080 0.166 1.00 0.00 H new ATOM 0 HG12 VAL A 29 3.633 0.771 -1.036 1.00 0.00 H new ATOM 0 HG13 VAL A 29 2.045 1.401 -0.535 1.00 0.00 H new ATOM 0 HG21 VAL A 29 2.774 1.616 2.472 1.00 0.00 H new ATOM 0 HG22 VAL A 29 1.243 0.910 1.901 1.00 0.00 H new ATOM 0 HG23 VAL A 29 2.317 -0.034 2.960 1.00 0.00 H new ATOM 439 N SER A 30 4.233 -2.116 -0.694 1.00 0.00 N ATOM 440 CA SER A 30 4.966 -2.672 -1.818 1.00 0.00 C ATOM 441 C SER A 30 4.051 -3.582 -2.640 1.00 0.00 C ATOM 442 O SER A 30 3.731 -3.274 -3.787 1.00 0.00 O ATOM 443 CB SER A 30 6.197 -3.447 -1.344 1.00 0.00 C ATOM 444 OG SER A 30 6.514 -4.530 -2.214 1.00 0.00 O ATOM 0 H SER A 30 4.764 -2.061 0.175 1.00 0.00 H new ATOM 0 HA SER A 30 5.308 -1.848 -2.445 1.00 0.00 H new ATOM 0 HB2 SER A 30 7.049 -2.771 -1.282 1.00 0.00 H new ATOM 0 HB3 SER A 30 6.020 -3.829 -0.339 1.00 0.00 H new ATOM 0 HG SER A 30 7.306 -4.998 -1.878 1.00 0.00 H new ATOM 450 N ARG A 31 3.654 -4.684 -2.021 1.00 0.00 N ATOM 451 CA ARG A 31 2.782 -5.641 -2.682 1.00 0.00 C ATOM 452 C ARG A 31 1.718 -4.910 -3.503 1.00 0.00 C ATOM 453 O ARG A 31 1.344 -5.363 -4.584 1.00 0.00 O ATOM 454 CB ARG A 31 2.093 -6.552 -1.664 1.00 0.00 C ATOM 455 CG ARG A 31 1.751 -7.908 -2.285 1.00 0.00 C ATOM 456 CD ARG A 31 0.854 -8.727 -1.354 1.00 0.00 C ATOM 457 NE ARG A 31 -0.490 -8.882 -1.954 1.00 0.00 N ATOM 458 CZ ARG A 31 -0.752 -9.647 -3.022 1.00 0.00 C ATOM 459 NH1 ARG A 31 0.235 -10.331 -3.616 1.00 0.00 N ATOM 460 NH2 ARG A 31 -2.003 -9.728 -3.497 1.00 0.00 N ATOM 0 H ARG A 31 3.920 -4.936 -1.069 1.00 0.00 H new ATOM 0 HA ARG A 31 3.399 -6.252 -3.341 1.00 0.00 H new ATOM 0 HB2 ARG A 31 2.743 -6.697 -0.801 1.00 0.00 H new ATOM 0 HB3 ARG A 31 1.183 -6.075 -1.301 1.00 0.00 H new ATOM 0 HG2 ARG A 31 1.249 -7.758 -3.241 1.00 0.00 H new ATOM 0 HG3 ARG A 31 2.668 -8.460 -2.490 1.00 0.00 H new ATOM 0 HD2 ARG A 31 1.298 -9.707 -1.177 1.00 0.00 H new ATOM 0 HD3 ARG A 31 0.774 -8.234 -0.385 1.00 0.00 H new ATOM 0 HE ARG A 31 -1.265 -8.375 -1.528 1.00 0.00 H new ATOM 0 HH11 ARG A 31 1.187 -10.270 -3.255 1.00 0.00 H new ATOM 0 HH12 ARG A 31 0.034 -10.913 -4.429 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -2.755 -9.207 -3.045 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -2.203 -10.310 -4.310 1.00 0.00 H new ATOM 474 N CYS A 32 1.261 -3.791 -2.960 1.00 0.00 N ATOM 475 CA CYS A 32 0.248 -2.993 -3.629 1.00 0.00 C ATOM 476 C CYS A 32 0.864 -2.401 -4.898 1.00 0.00 C ATOM 477 O CYS A 32 0.318 -2.559 -5.989 1.00 0.00 O ATOM 478 CB CYS A 32 -0.317 -1.909 -2.709 1.00 0.00 C ATOM 479 SG CYS A 32 -1.914 -1.302 -3.364 1.00 0.00 S ATOM 0 H CYS A 32 1.574 -3.418 -2.064 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.598 -3.625 -3.898 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.455 -2.309 -1.704 1.00 0.00 H new ATOM 0 HB3 CYS A 32 0.390 -1.083 -2.629 1.00 0.00 H new ATOM 0 HG CYS A 32 -1.755 -0.898 -4.589 1.00 0.00 H new ATOM 485 N MET A 33 1.992 -1.732 -4.713 1.00 0.00 N ATOM 486 CA MET A 33 2.688 -1.115 -5.830 1.00 0.00 C ATOM 487 C MET A 33 2.944 -2.131 -6.945 1.00 0.00 C ATOM 488 O MET A 33 2.565 -1.906 -8.093 1.00 0.00 O ATOM 489 CB MET A 33 4.021 -0.541 -5.347 1.00 0.00 C ATOM 490 CG MET A 33 3.800 0.563 -4.311 1.00 0.00 C ATOM 491 SD MET A 33 5.354 1.343 -3.908 1.00 0.00 S ATOM 492 CE MET A 33 5.750 2.078 -5.486 1.00 0.00 C ATOM 0 H MET A 33 2.442 -1.603 -3.807 1.00 0.00 H new ATOM 0 HA MET A 33 2.061 -0.317 -6.228 1.00 0.00 H new ATOM 0 HB2 MET A 33 4.627 -1.336 -4.913 1.00 0.00 H new ATOM 0 HB3 MET A 33 4.578 -0.143 -6.195 1.00 0.00 H new ATOM 0 HG2 MET A 33 3.102 1.304 -4.701 1.00 0.00 H new ATOM 0 HG3 MET A 33 3.350 0.144 -3.411 1.00 0.00 H new ATOM 0 HE1 MET A 33 6.125 3.090 -5.332 1.00 0.00 H new ATOM 0 HE2 MET A 33 6.513 1.480 -5.985 1.00 0.00 H new ATOM 0 HE3 MET A 33 4.854 2.113 -6.106 1.00 0.00 H new ATOM 502 N LEU A 34 3.585 -3.227 -6.568 1.00 0.00 N ATOM 503 CA LEU A 34 3.896 -4.278 -7.521 1.00 0.00 C ATOM 504 C LEU A 34 2.608 -4.732 -8.211 1.00 0.00 C ATOM 505 O LEU A 34 2.652 -5.332 -9.284 1.00 0.00 O ATOM 506 CB LEU A 34 4.660 -5.414 -6.838 1.00 0.00 C ATOM 507 CG LEU A 34 6.184 -5.278 -6.815 1.00 0.00 C ATOM 508 CD1 LEU A 34 6.831 -6.476 -6.117 1.00 0.00 C ATOM 509 CD2 LEU A 34 6.737 -5.071 -8.227 1.00 0.00 C ATOM 0 H LEU A 34 3.898 -3.410 -5.615 1.00 0.00 H new ATOM 0 HA LEU A 34 4.560 -3.901 -8.299 1.00 0.00 H new ATOM 0 HB2 LEU A 34 4.307 -5.496 -5.810 1.00 0.00 H new ATOM 0 HB3 LEU A 34 4.406 -6.349 -7.338 1.00 0.00 H new ATOM 0 HG LEU A 34 6.439 -4.391 -6.235 1.00 0.00 H new ATOM 0 HD11 LEU A 34 7.914 -6.354 -6.114 1.00 0.00 H new ATOM 0 HD12 LEU A 34 6.470 -6.537 -5.090 1.00 0.00 H new ATOM 0 HD13 LEU A 34 6.570 -7.391 -6.648 1.00 0.00 H new ATOM 0 HD21 LEU A 34 7.822 -4.977 -8.183 1.00 0.00 H new ATOM 0 HD22 LEU A 34 6.472 -5.925 -8.850 1.00 0.00 H new ATOM 0 HD23 LEU A 34 6.312 -4.163 -8.655 1.00 0.00 H new ATOM 521 N GLN A 35 1.490 -4.429 -7.567 1.00 0.00 N ATOM 522 CA GLN A 35 0.192 -4.798 -8.105 1.00 0.00 C ATOM 523 C GLN A 35 -0.329 -3.700 -9.034 1.00 0.00 C ATOM 524 O GLN A 35 -0.851 -3.988 -10.110 1.00 0.00 O ATOM 525 CB GLN A 35 -0.806 -5.085 -6.981 1.00 0.00 C ATOM 526 CG GLN A 35 -0.969 -6.591 -6.764 1.00 0.00 C ATOM 527 CD GLN A 35 -2.438 -6.955 -6.539 1.00 0.00 C ATOM 528 OE1 GLN A 35 -2.871 -7.241 -5.434 1.00 0.00 O ATOM 529 NE2 GLN A 35 -3.177 -6.931 -7.644 1.00 0.00 N ATOM 0 H GLN A 35 1.457 -3.932 -6.677 1.00 0.00 H new ATOM 0 HA GLN A 35 0.308 -5.713 -8.686 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -0.465 -4.616 -6.058 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -1.772 -4.643 -7.225 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -0.585 -7.131 -7.630 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -0.377 -6.905 -5.904 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -2.751 -6.683 -8.537 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -4.170 -7.161 -7.599 1.00 0.00 H new ATOM 538 N ASN A 36 -0.171 -2.464 -8.584 1.00 0.00 N ATOM 539 CA ASN A 36 -0.619 -1.321 -9.362 1.00 0.00 C ATOM 540 C ASN A 36 0.539 -0.808 -10.220 1.00 0.00 C ATOM 541 O ASN A 36 0.627 0.386 -10.500 1.00 0.00 O ATOM 542 CB ASN A 36 -1.074 -0.179 -8.450 1.00 0.00 C ATOM 543 CG ASN A 36 -2.301 -0.586 -7.633 1.00 0.00 C ATOM 544 OD1 ASN A 36 -2.094 -0.605 -6.319 1.00 0.00 O flip ATOM 545 ND2 ASN A 36 -3.366 -0.864 -8.159 1.00 0.00 N flip ATOM 0 H ASN A 36 0.261 -2.229 -7.690 1.00 0.00 H new ATOM 0 HA ASN A 36 -1.455 -1.642 -9.983 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -0.262 0.101 -7.779 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -1.308 0.700 -9.051 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -3.458 -0.829 -9.174 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -4.165 -1.131 -7.584 1.00 0.00 H new ATOM 552 N ASN A 37 1.398 -1.737 -10.615 1.00 0.00 N ATOM 553 CA ASN A 37 2.546 -1.393 -11.436 1.00 0.00 C ATOM 554 C ASN A 37 3.177 -0.103 -10.909 1.00 0.00 C ATOM 555 O ASN A 37 3.315 0.871 -11.647 1.00 0.00 O ATOM 556 CB ASN A 37 2.133 -1.158 -12.890 1.00 0.00 C ATOM 557 CG ASN A 37 1.395 -2.374 -13.454 1.00 0.00 C ATOM 558 OD1 ASN A 37 0.193 -2.361 -13.664 1.00 0.00 O ATOM 559 ND2 ASN A 37 2.179 -3.422 -13.687 1.00 0.00 N ATOM 0 H ASN A 37 1.322 -2.727 -10.382 1.00 0.00 H new ATOM 0 HA ASN A 37 3.252 -2.222 -11.391 1.00 0.00 H new ATOM 0 HB2 ASN A 37 1.492 -0.278 -12.952 1.00 0.00 H new ATOM 0 HB3 ASN A 37 3.017 -0.952 -13.494 1.00 0.00 H new ATOM 0 HD21 ASN A 37 1.782 -4.282 -14.064 1.00 0.00 H new ATOM 0 HD22 ASN A 37 3.178 -3.366 -13.489 1.00 0.00 H new ATOM 566 N ASN A 38 3.543 -0.138 -9.636 1.00 0.00 N ATOM 567 CA ASN A 38 4.156 1.016 -9.001 1.00 0.00 C ATOM 568 C ASN A 38 3.375 2.276 -9.381 1.00 0.00 C ATOM 569 O ASN A 38 3.709 2.949 -10.354 1.00 0.00 O ATOM 570 CB ASN A 38 5.602 1.199 -9.468 1.00 0.00 C ATOM 571 CG ASN A 38 6.236 -0.147 -9.825 1.00 0.00 C ATOM 572 OD1 ASN A 38 6.592 -0.413 -10.961 1.00 0.00 O ATOM 573 ND2 ASN A 38 6.358 -0.978 -8.794 1.00 0.00 N ATOM 0 H ASN A 38 3.427 -0.948 -9.027 1.00 0.00 H new ATOM 0 HA ASN A 38 4.142 0.854 -7.923 1.00 0.00 H new ATOM 0 HB2 ASN A 38 5.627 1.859 -10.335 1.00 0.00 H new ATOM 0 HB3 ASN A 38 6.183 1.682 -8.683 1.00 0.00 H new ATOM 0 HD21 ASN A 38 6.770 -1.901 -8.929 1.00 0.00 H new ATOM 0 HD22 ASN A 38 6.039 -0.692 -7.868 1.00 0.00 H new ATOM 580 N ASN A 39 2.348 2.557 -8.591 1.00 0.00 N ATOM 581 CA ASN A 39 1.516 3.724 -8.832 1.00 0.00 C ATOM 582 C ASN A 39 1.517 4.611 -7.585 1.00 0.00 C ATOM 583 O ASN A 39 1.815 4.144 -6.487 1.00 0.00 O ATOM 584 CB ASN A 39 0.070 3.319 -9.124 1.00 0.00 C ATOM 585 CG ASN A 39 -0.378 3.834 -10.493 1.00 0.00 C ATOM 586 OD1 ASN A 39 -0.071 4.943 -10.899 1.00 0.00 O ATOM 587 ND2 ASN A 39 -1.119 2.970 -11.180 1.00 0.00 N ATOM 0 H ASN A 39 2.074 1.997 -7.784 1.00 0.00 H new ATOM 0 HA ASN A 39 1.921 4.256 -9.693 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -0.021 2.233 -9.093 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -0.586 3.716 -8.350 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -1.467 3.220 -12.106 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -1.339 2.057 -10.781 1.00 0.00 H new ATOM 594 N LEU A 40 1.179 5.875 -7.797 1.00 0.00 N ATOM 595 CA LEU A 40 1.137 6.831 -6.704 1.00 0.00 C ATOM 596 C LEU A 40 -0.283 6.886 -6.135 1.00 0.00 C ATOM 597 O LEU A 40 -0.544 6.353 -5.058 1.00 0.00 O ATOM 598 CB LEU A 40 1.669 8.191 -7.161 1.00 0.00 C ATOM 599 CG LEU A 40 2.342 9.044 -6.083 1.00 0.00 C ATOM 600 CD1 LEU A 40 3.235 10.116 -6.711 1.00 0.00 C ATOM 601 CD2 LEU A 40 1.305 9.646 -5.134 1.00 0.00 C ATOM 0 H LEU A 40 0.932 6.259 -8.709 1.00 0.00 H new ATOM 0 HA LEU A 40 1.794 6.513 -5.894 1.00 0.00 H new ATOM 0 HB2 LEU A 40 2.385 8.027 -7.966 1.00 0.00 H new ATOM 0 HB3 LEU A 40 0.840 8.760 -7.582 1.00 0.00 H new ATOM 0 HG LEU A 40 2.986 8.397 -5.487 1.00 0.00 H new ATOM 0 HD11 LEU A 40 3.701 10.708 -5.924 1.00 0.00 H new ATOM 0 HD12 LEU A 40 4.009 9.639 -7.312 1.00 0.00 H new ATOM 0 HD13 LEU A 40 2.632 10.766 -7.345 1.00 0.00 H new ATOM 0 HD21 LEU A 40 1.810 10.247 -4.378 1.00 0.00 H new ATOM 0 HD22 LEU A 40 0.617 10.275 -5.699 1.00 0.00 H new ATOM 0 HD23 LEU A 40 0.748 8.845 -4.648 1.00 0.00 H new ATOM 613 N ASP A 41 -1.161 7.535 -6.885 1.00 0.00 N ATOM 614 CA ASP A 41 -2.547 7.667 -6.469 1.00 0.00 C ATOM 615 C ASP A 41 -3.176 6.276 -6.357 1.00 0.00 C ATOM 616 O ASP A 41 -3.712 5.915 -5.310 1.00 0.00 O ATOM 617 CB ASP A 41 -3.355 8.470 -7.490 1.00 0.00 C ATOM 618 CG ASP A 41 -3.345 9.985 -7.275 1.00 0.00 C ATOM 619 OD1 ASP A 41 -3.913 10.416 -6.248 1.00 0.00 O ATOM 620 OD2 ASP A 41 -2.769 10.677 -8.142 1.00 0.00 O ATOM 0 H ASP A 41 -0.940 7.975 -7.778 1.00 0.00 H new ATOM 0 HA ASP A 41 -2.563 8.184 -5.510 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -2.967 8.257 -8.486 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -4.388 8.122 -7.469 1.00 0.00 H new ATOM 625 N ALA A 42 -3.089 5.533 -7.451 1.00 0.00 N ATOM 626 CA ALA A 42 -3.643 4.190 -7.489 1.00 0.00 C ATOM 627 C ALA A 42 -3.351 3.485 -6.163 1.00 0.00 C ATOM 628 O ALA A 42 -4.239 2.871 -5.573 1.00 0.00 O ATOM 629 CB ALA A 42 -3.069 3.435 -8.689 1.00 0.00 C ATOM 0 H ALA A 42 -2.643 5.835 -8.317 1.00 0.00 H new ATOM 0 HA ALA A 42 -4.725 4.225 -7.613 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -3.484 2.428 -8.718 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -3.329 3.961 -9.608 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -1.984 3.378 -8.598 1.00 0.00 H new ATOM 635 N CYS A 43 -2.103 3.596 -5.732 1.00 0.00 N ATOM 636 CA CYS A 43 -1.683 2.977 -4.486 1.00 0.00 C ATOM 637 C CYS A 43 -2.310 3.755 -3.328 1.00 0.00 C ATOM 638 O CYS A 43 -2.804 3.160 -2.371 1.00 0.00 O ATOM 639 CB CYS A 43 -0.159 2.913 -4.372 1.00 0.00 C ATOM 640 SG CYS A 43 0.348 1.312 -3.645 1.00 0.00 S ATOM 0 H CYS A 43 -1.369 4.106 -6.224 1.00 0.00 H new ATOM 0 HA CYS A 43 -2.027 1.943 -4.456 1.00 0.00 H new ATOM 0 HB2 CYS A 43 0.293 3.034 -5.357 1.00 0.00 H new ATOM 0 HB3 CYS A 43 0.202 3.734 -3.752 1.00 0.00 H new ATOM 0 HG CYS A 43 -0.664 0.496 -3.644 1.00 0.00 H new ATOM 646 N CYS A 44 -2.270 5.074 -3.452 1.00 0.00 N ATOM 647 CA CYS A 44 -2.828 5.939 -2.427 1.00 0.00 C ATOM 648 C CYS A 44 -4.233 5.438 -2.088 1.00 0.00 C ATOM 649 O CYS A 44 -4.501 5.052 -0.951 1.00 0.00 O ATOM 650 CB CYS A 44 -2.835 7.405 -2.866 1.00 0.00 C ATOM 651 SG CYS A 44 -3.679 8.431 -1.608 1.00 0.00 S ATOM 0 H CYS A 44 -1.860 5.564 -4.247 1.00 0.00 H new ATOM 0 HA CYS A 44 -2.204 5.898 -1.534 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -1.813 7.756 -3.007 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -3.341 7.503 -3.826 1.00 0.00 H new ATOM 0 HG CYS A 44 -3.204 8.152 -0.430 1.00 0.00 H new ATOM 657 N ALA A 45 -5.094 5.461 -3.095 1.00 0.00 N ATOM 658 CA ALA A 45 -6.465 5.013 -2.918 1.00 0.00 C ATOM 659 C ALA A 45 -6.466 3.648 -2.228 1.00 0.00 C ATOM 660 O ALA A 45 -6.870 3.534 -1.071 1.00 0.00 O ATOM 661 CB ALA A 45 -7.171 4.981 -4.275 1.00 0.00 C ATOM 0 H ALA A 45 -4.869 5.783 -4.036 1.00 0.00 H new ATOM 0 HA ALA A 45 -7.015 5.705 -2.280 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -8.199 4.645 -4.142 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -7.169 5.981 -4.710 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -6.648 4.295 -4.941 1.00 0.00 H new ATOM 667 N VAL A 46 -6.011 2.647 -2.966 1.00 0.00 N ATOM 668 CA VAL A 46 -5.955 1.294 -2.439 1.00 0.00 C ATOM 669 C VAL A 46 -5.458 1.335 -0.992 1.00 0.00 C ATOM 670 O VAL A 46 -6.000 0.649 -0.126 1.00 0.00 O ATOM 671 CB VAL A 46 -5.088 0.415 -3.343 1.00 0.00 C ATOM 672 CG1 VAL A 46 -4.815 -0.941 -2.691 1.00 0.00 C ATOM 673 CG2 VAL A 46 -5.733 0.242 -4.720 1.00 0.00 C ATOM 0 H VAL A 46 -5.678 2.745 -3.925 1.00 0.00 H new ATOM 0 HA VAL A 46 -6.949 0.847 -2.430 1.00 0.00 H new ATOM 0 HB VAL A 46 -4.131 0.918 -3.482 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -4.197 -1.546 -3.354 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -4.294 -0.792 -1.745 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -5.759 -1.453 -2.508 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -5.097 -0.387 -5.343 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -6.710 -0.228 -4.608 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -5.852 1.218 -5.191 1.00 0.00 H new ATOM 683 N LEU A 47 -4.433 2.146 -0.775 1.00 0.00 N ATOM 684 CA LEU A 47 -3.858 2.285 0.552 1.00 0.00 C ATOM 685 C LEU A 47 -4.910 2.860 1.502 1.00 0.00 C ATOM 686 O LEU A 47 -5.187 2.281 2.552 1.00 0.00 O ATOM 687 CB LEU A 47 -2.568 3.107 0.493 1.00 0.00 C ATOM 688 CG LEU A 47 -1.351 2.402 -0.108 1.00 0.00 C ATOM 689 CD1 LEU A 47 -0.354 3.415 -0.672 1.00 0.00 C ATOM 690 CD2 LEU A 47 -0.700 1.465 0.913 1.00 0.00 C ATOM 0 H LEU A 47 -3.986 2.713 -1.495 1.00 0.00 H new ATOM 0 HA LEU A 47 -3.571 1.310 0.947 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -2.762 4.010 -0.085 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -2.316 3.424 1.505 1.00 0.00 H new ATOM 0 HG LEU A 47 -1.690 1.786 -0.941 1.00 0.00 H new ATOM 0 HD11 LEU A 47 0.502 2.887 -1.093 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -0.836 4.005 -1.452 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -0.016 4.076 0.126 1.00 0.00 H new ATOM 0 HD21 LEU A 47 0.163 0.976 0.460 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -0.377 2.040 1.781 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -1.421 0.710 1.226 1.00 0.00 H new ATOM 702 N SER A 48 -5.469 3.992 1.100 1.00 0.00 N ATOM 703 CA SER A 48 -6.485 4.651 1.902 1.00 0.00 C ATOM 704 C SER A 48 -7.543 3.638 2.343 1.00 0.00 C ATOM 705 O SER A 48 -7.835 3.517 3.532 1.00 0.00 O ATOM 706 CB SER A 48 -7.139 5.799 1.129 1.00 0.00 C ATOM 707 OG SER A 48 -6.236 6.403 0.207 1.00 0.00 O ATOM 0 H SER A 48 -5.237 4.469 0.229 1.00 0.00 H new ATOM 0 HA SER A 48 -6.003 5.071 2.785 1.00 0.00 H new ATOM 0 HB2 SER A 48 -8.010 5.424 0.591 1.00 0.00 H new ATOM 0 HB3 SER A 48 -7.497 6.551 1.831 1.00 0.00 H new ATOM 0 HG SER A 48 -6.017 5.764 -0.503 1.00 0.00 H new ATOM 713 N GLN A 49 -8.089 2.935 1.361 1.00 0.00 N ATOM 714 CA GLN A 49 -9.108 1.936 1.633 1.00 0.00 C ATOM 715 C GLN A 49 -8.508 0.763 2.411 1.00 0.00 C ATOM 716 O GLN A 49 -9.122 0.257 3.349 1.00 0.00 O ATOM 717 CB GLN A 49 -9.765 1.456 0.337 1.00 0.00 C ATOM 718 CG GLN A 49 -8.733 0.820 -0.597 1.00 0.00 C ATOM 719 CD GLN A 49 -9.397 0.296 -1.872 1.00 0.00 C ATOM 720 OE1 GLN A 49 -9.208 1.069 -2.938 1.00 0.00 O flip ATOM 721 NE2 GLN A 49 -10.039 -0.741 -1.887 1.00 0.00 N flip ATOM 0 H GLN A 49 -7.845 3.038 0.376 1.00 0.00 H new ATOM 0 HA GLN A 49 -9.883 2.394 2.247 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -10.547 0.732 0.568 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -10.246 2.296 -0.164 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -7.970 1.554 -0.855 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -8.228 0.002 -0.083 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -10.145 -1.287 -1.032 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -10.469 -1.062 -2.754 1.00 0.00 H new ATOM 730 N GLU A 50 -7.315 0.366 1.992 1.00 0.00 N ATOM 731 CA GLU A 50 -6.625 -0.738 2.638 1.00 0.00 C ATOM 732 C GLU A 50 -6.422 -0.440 4.125 1.00 0.00 C ATOM 733 O GLU A 50 -6.806 -1.238 4.980 1.00 0.00 O ATOM 734 CB GLU A 50 -5.290 -1.028 1.950 1.00 0.00 C ATOM 735 CG GLU A 50 -5.475 -1.991 0.776 1.00 0.00 C ATOM 736 CD GLU A 50 -5.731 -3.416 1.272 1.00 0.00 C ATOM 737 OE1 GLU A 50 -6.913 -3.722 1.536 1.00 0.00 O ATOM 738 OE2 GLU A 50 -4.737 -4.168 1.375 1.00 0.00 O ATOM 0 H GLU A 50 -6.809 0.789 1.214 1.00 0.00 H new ATOM 0 HA GLU A 50 -7.244 -1.630 2.548 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -4.850 -0.096 1.595 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -4.592 -1.456 2.669 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -6.310 -1.661 0.158 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -4.587 -1.976 0.145 1.00 0.00 H new ATOM 745 N SER A 51 -5.820 0.710 4.389 1.00 0.00 N ATOM 746 CA SER A 51 -5.562 1.124 5.758 1.00 0.00 C ATOM 747 C SER A 51 -6.751 0.757 6.648 1.00 0.00 C ATOM 748 O SER A 51 -6.624 -0.068 7.551 1.00 0.00 O ATOM 749 CB SER A 51 -5.283 2.626 5.836 1.00 0.00 C ATOM 750 OG SER A 51 -5.060 3.058 7.176 1.00 0.00 O ATOM 0 H SER A 51 -5.503 1.369 3.678 1.00 0.00 H new ATOM 0 HA SER A 51 -4.675 0.599 6.113 1.00 0.00 H new ATOM 0 HB2 SER A 51 -4.410 2.865 5.228 1.00 0.00 H new ATOM 0 HB3 SER A 51 -6.125 3.174 5.414 1.00 0.00 H new ATOM 0 HG SER A 51 -4.884 4.022 7.184 1.00 0.00 H new ATOM 756 N THR A 52 -7.880 1.389 6.362 1.00 0.00 N ATOM 757 CA THR A 52 -9.091 1.140 7.126 1.00 0.00 C ATOM 758 C THR A 52 -9.261 -0.359 7.381 1.00 0.00 C ATOM 759 O THR A 52 -9.621 -0.767 8.484 1.00 0.00 O ATOM 760 CB THR A 52 -10.265 1.764 6.368 1.00 0.00 C ATOM 761 OG1 THR A 52 -10.055 3.167 6.499 1.00 0.00 O ATOM 762 CG2 THR A 52 -11.606 1.521 7.063 1.00 0.00 C ATOM 0 H THR A 52 -7.982 2.073 5.612 1.00 0.00 H new ATOM 0 HA THR A 52 -9.039 1.602 8.112 1.00 0.00 H new ATOM 0 HB THR A 52 -10.302 1.358 5.357 1.00 0.00 H new ATOM 0 HG1 THR A 52 -10.770 3.650 6.035 1.00 0.00 H new ATOM 0 HG21 THR A 52 -12.405 1.984 6.484 1.00 0.00 H new ATOM 0 HG22 THR A 52 -11.788 0.449 7.139 1.00 0.00 H new ATOM 0 HG23 THR A 52 -11.582 1.956 8.062 1.00 0.00 H new ATOM 770 N ARG A 53 -8.995 -1.138 6.343 1.00 0.00 N ATOM 771 CA ARG A 53 -9.114 -2.583 6.441 1.00 0.00 C ATOM 772 C ARG A 53 -8.215 -3.115 7.560 1.00 0.00 C ATOM 773 O ARG A 53 -8.607 -4.015 8.301 1.00 0.00 O ATOM 774 CB ARG A 53 -8.730 -3.258 5.123 1.00 0.00 C ATOM 775 CG ARG A 53 -9.702 -4.389 4.783 1.00 0.00 C ATOM 776 CD ARG A 53 -9.622 -5.512 5.819 1.00 0.00 C ATOM 777 NE ARG A 53 -10.533 -6.615 5.442 1.00 0.00 N ATOM 778 CZ ARG A 53 -10.565 -7.806 6.055 1.00 0.00 C ATOM 779 NH1 ARG A 53 -9.737 -8.055 7.078 1.00 0.00 N ATOM 780 NH2 ARG A 53 -11.425 -8.748 5.644 1.00 0.00 N ATOM 0 H ARG A 53 -8.697 -0.796 5.429 1.00 0.00 H new ATOM 0 HA ARG A 53 -10.155 -2.816 6.665 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -8.729 -2.521 4.320 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -7.717 -3.654 5.195 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -10.719 -3.999 4.742 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -9.473 -4.785 3.794 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -8.599 -5.882 5.888 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -9.890 -5.129 6.804 1.00 0.00 H new ATOM 0 HE ARG A 53 -11.177 -6.459 4.667 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -9.082 -7.338 7.390 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -9.761 -8.962 7.545 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -12.055 -8.558 4.865 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -11.449 -9.655 6.111 1.00 0.00 H new ATOM 794 N TYR A 54 -7.027 -2.536 7.646 1.00 0.00 N ATOM 795 CA TYR A 54 -6.070 -2.940 8.662 1.00 0.00 C ATOM 796 C TYR A 54 -6.305 -2.182 9.970 1.00 0.00 C ATOM 797 O TYR A 54 -5.927 -2.654 11.041 1.00 0.00 O ATOM 798 CB TYR A 54 -4.690 -2.569 8.113 1.00 0.00 C ATOM 799 CG TYR A 54 -4.200 -3.487 6.991 1.00 0.00 C ATOM 800 CD1 TYR A 54 -4.948 -3.631 5.840 1.00 0.00 C ATOM 801 CD2 TYR A 54 -3.009 -4.172 7.131 1.00 0.00 C ATOM 802 CE1 TYR A 54 -4.486 -4.495 4.785 1.00 0.00 C ATOM 803 CE2 TYR A 54 -2.548 -5.035 6.075 1.00 0.00 C ATOM 804 CZ TYR A 54 -3.309 -5.155 4.954 1.00 0.00 C ATOM 805 OH TYR A 54 -2.873 -5.971 3.957 1.00 0.00 O ATOM 0 H TYR A 54 -6.705 -1.790 7.029 1.00 0.00 H new ATOM 0 HA TYR A 54 -6.164 -4.005 8.875 1.00 0.00 H new ATOM 0 HB2 TYR A 54 -4.721 -1.544 7.743 1.00 0.00 H new ATOM 0 HB3 TYR A 54 -3.967 -2.592 8.929 1.00 0.00 H new ATOM 0 HD1 TYR A 54 -5.880 -3.096 5.731 1.00 0.00 H new ATOM 0 HD2 TYR A 54 -2.424 -4.060 8.032 1.00 0.00 H new ATOM 0 HE1 TYR A 54 -5.062 -4.616 3.879 1.00 0.00 H new ATOM 0 HE2 TYR A 54 -1.618 -5.576 6.171 1.00 0.00 H new ATOM 0 HH TYR A 54 -2.019 -6.375 4.215 1.00 0.00 H new