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 32 CYS SG : rot -45:sc= -1.38! USER MOD Set 1.2: A 36 ASN :FLIP amide:sc= 0.393 F(o=-2.9,f=-2.1) USER MOD Set 1.3: A 43 CYS SG : rot 13:sc= -1.08 USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 GLN : amide:sc= 0 K(o=0,f=-0.96) USER MOD Single : A 15 HIS : no HD1:sc= 0 X(o=0,f=-0.12) USER MOD Single : A 19 GLN : amide:sc= -2.1 K(o=-2.1,f=-5.8!) 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 33 MET CE :methyl -161:sc= -0.98 (180deg=-1.62) USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 ASN : amide:sc= -0.183 K(o=-0.18,f=-2.4!) USER MOD Single : A 38 ASN : amide:sc= -0.368 X(o=-0.37,f=-0.34) USER MOD Single : A 39 ASN : amide:sc= -0.25! C(o=-0.25!,f=-0.91!) USER MOD Single : A 44 CYS SG : rot 66:sc= 0.156 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 49 GLN : amide:sc=-0.000179 K(o=-0.00018,f=-0.93) 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 10.406 -2.708 -11.270 1.00 0.00 N ATOM 67 CA GLN A 8 10.994 -2.786 -9.943 1.00 0.00 C ATOM 68 C GLN A 8 10.353 -1.750 -9.017 1.00 0.00 C ATOM 69 O GLN A 8 9.879 -0.712 -9.475 1.00 0.00 O ATOM 70 CB GLN A 8 12.511 -2.603 -10.003 1.00 0.00 C ATOM 71 CG GLN A 8 13.205 -3.405 -8.900 1.00 0.00 C ATOM 72 CD GLN A 8 14.637 -2.912 -8.681 1.00 0.00 C ATOM 73 OE1 GLN A 8 14.948 -2.240 -7.711 1.00 0.00 O ATOM 74 NE2 GLN A 8 15.488 -3.281 -9.634 1.00 0.00 N ATOM 0 HA GLN A 8 10.797 -3.779 -9.538 1.00 0.00 H new ATOM 0 HB2 GLN A 8 12.881 -2.922 -10.977 1.00 0.00 H new ATOM 0 HB3 GLN A 8 12.758 -1.546 -9.899 1.00 0.00 H new ATOM 0 HG2 GLN A 8 12.641 -3.317 -7.972 1.00 0.00 H new ATOM 0 HG3 GLN A 8 13.217 -4.462 -9.167 1.00 0.00 H new ATOM 0 HE21 GLN A 8 15.161 -3.844 -10.419 1.00 0.00 H new ATOM 0 HE22 GLN A 8 16.467 -3.001 -9.580 1.00 0.00 H new ATOM 83 N ILE A 9 10.359 -2.069 -7.731 1.00 0.00 N ATOM 84 CA ILE A 9 9.785 -1.179 -6.736 1.00 0.00 C ATOM 85 C ILE A 9 10.256 0.252 -7.005 1.00 0.00 C ATOM 86 O ILE A 9 11.406 0.469 -7.386 1.00 0.00 O ATOM 87 CB ILE A 9 10.103 -1.676 -5.325 1.00 0.00 C ATOM 88 CG1 ILE A 9 9.125 -2.772 -4.896 1.00 0.00 C ATOM 89 CG2 ILE A 9 10.135 -0.515 -4.329 1.00 0.00 C ATOM 90 CD1 ILE A 9 7.742 -2.188 -4.602 1.00 0.00 C ATOM 0 H ILE A 9 10.752 -2.932 -7.355 1.00 0.00 H new ATOM 0 HA ILE A 9 8.698 -1.176 -6.810 1.00 0.00 H new ATOM 0 HB ILE A 9 11.099 -2.119 -5.336 1.00 0.00 H new ATOM 0 HG12 ILE A 9 9.047 -3.523 -5.682 1.00 0.00 H new ATOM 0 HG13 ILE A 9 9.506 -3.278 -4.009 1.00 0.00 H new ATOM 0 HG21 ILE A 9 10.363 -0.896 -3.334 1.00 0.00 H new ATOM 0 HG22 ILE A 9 10.901 0.200 -4.628 1.00 0.00 H new ATOM 0 HG23 ILE A 9 9.163 -0.021 -4.315 1.00 0.00 H new ATOM 0 HD11 ILE A 9 7.066 -2.988 -4.299 1.00 0.00 H new ATOM 0 HD12 ILE A 9 7.820 -1.455 -3.799 1.00 0.00 H new ATOM 0 HD13 ILE A 9 7.353 -1.704 -5.498 1.00 0.00 H new ATOM 102 N ASP A 10 9.345 1.190 -6.797 1.00 0.00 N ATOM 103 CA ASP A 10 9.653 2.594 -7.013 1.00 0.00 C ATOM 104 C ASP A 10 9.650 3.324 -5.668 1.00 0.00 C ATOM 105 O ASP A 10 8.589 3.629 -5.126 1.00 0.00 O ATOM 106 CB ASP A 10 8.607 3.256 -7.912 1.00 0.00 C ATOM 107 CG ASP A 10 8.904 4.709 -8.288 1.00 0.00 C ATOM 108 OD1 ASP A 10 9.400 5.435 -7.399 1.00 0.00 O ATOM 109 OD2 ASP A 10 8.628 5.061 -9.455 1.00 0.00 O ATOM 0 H ASP A 10 8.393 1.006 -6.481 1.00 0.00 H new ATOM 0 HA ASP A 10 10.630 2.655 -7.492 1.00 0.00 H new ATOM 0 HB2 ASP A 10 8.514 2.671 -8.827 1.00 0.00 H new ATOM 0 HB3 ASP A 10 7.641 3.217 -7.409 1.00 0.00 H new ATOM 114 N PHE A 11 10.850 3.584 -5.170 1.00 0.00 N ATOM 115 CA PHE A 11 10.999 4.273 -3.899 1.00 0.00 C ATOM 116 C PHE A 11 10.427 5.690 -3.973 1.00 0.00 C ATOM 117 O PHE A 11 9.708 6.121 -3.073 1.00 0.00 O ATOM 118 CB PHE A 11 12.499 4.355 -3.608 1.00 0.00 C ATOM 119 CG PHE A 11 13.035 3.194 -2.769 1.00 0.00 C ATOM 120 CD1 PHE A 11 12.369 2.008 -2.745 1.00 0.00 C ATOM 121 CD2 PHE A 11 14.176 3.347 -2.046 1.00 0.00 C ATOM 122 CE1 PHE A 11 12.866 0.930 -1.966 1.00 0.00 C ATOM 123 CE2 PHE A 11 14.674 2.269 -1.267 1.00 0.00 C ATOM 124 CZ PHE A 11 14.008 1.084 -1.243 1.00 0.00 C ATOM 0 H PHE A 11 11.728 3.330 -5.623 1.00 0.00 H new ATOM 0 HA PHE A 11 10.462 3.734 -3.118 1.00 0.00 H new ATOM 0 HB2 PHE A 11 13.041 4.387 -4.553 1.00 0.00 H new ATOM 0 HB3 PHE A 11 12.707 5.291 -3.089 1.00 0.00 H new ATOM 0 HD1 PHE A 11 11.462 1.886 -3.319 1.00 0.00 H new ATOM 0 HD2 PHE A 11 14.704 4.289 -2.064 1.00 0.00 H new ATOM 0 HE1 PHE A 11 12.338 -0.012 -1.947 1.00 0.00 H new ATOM 0 HE2 PHE A 11 15.581 2.391 -0.694 1.00 0.00 H new ATOM 0 HZ PHE A 11 14.386 0.264 -0.650 1.00 0.00 H new ATOM 134 N GLN A 12 10.769 6.376 -5.054 1.00 0.00 N ATOM 135 CA GLN A 12 10.299 7.735 -5.258 1.00 0.00 C ATOM 136 C GLN A 12 8.773 7.791 -5.152 1.00 0.00 C ATOM 137 O GLN A 12 8.221 8.733 -4.586 1.00 0.00 O ATOM 138 CB GLN A 12 10.775 8.285 -6.604 1.00 0.00 C ATOM 139 CG GLN A 12 10.653 9.809 -6.648 1.00 0.00 C ATOM 140 CD GLN A 12 10.707 10.322 -8.089 1.00 0.00 C ATOM 141 OE1 GLN A 12 10.984 9.591 -9.025 1.00 0.00 O ATOM 142 NE2 GLN A 12 10.426 11.616 -8.213 1.00 0.00 N ATOM 0 H GLN A 12 11.366 6.015 -5.798 1.00 0.00 H new ATOM 0 HA GLN A 12 10.722 8.365 -4.476 1.00 0.00 H new ATOM 0 HB2 GLN A 12 11.812 7.995 -6.773 1.00 0.00 H new ATOM 0 HB3 GLN A 12 10.186 7.846 -7.409 1.00 0.00 H new ATOM 0 HG2 GLN A 12 9.716 10.116 -6.184 1.00 0.00 H new ATOM 0 HG3 GLN A 12 11.459 10.259 -6.068 1.00 0.00 H new ATOM 0 HE21 GLN A 12 10.202 12.171 -7.387 1.00 0.00 H new ATOM 0 HE22 GLN A 12 10.434 12.054 -9.134 1.00 0.00 H new ATOM 151 N VAL A 13 8.136 6.770 -5.706 1.00 0.00 N ATOM 152 CA VAL A 13 6.686 6.690 -5.681 1.00 0.00 C ATOM 153 C VAL A 13 6.228 6.232 -4.295 1.00 0.00 C ATOM 154 O VAL A 13 5.193 6.677 -3.800 1.00 0.00 O ATOM 155 CB VAL A 13 6.192 5.778 -6.805 1.00 0.00 C ATOM 156 CG1 VAL A 13 4.678 5.572 -6.719 1.00 0.00 C ATOM 157 CG2 VAL A 13 6.593 6.330 -8.175 1.00 0.00 C ATOM 0 H VAL A 13 8.598 5.991 -6.175 1.00 0.00 H new ATOM 0 HA VAL A 13 6.247 7.671 -5.861 1.00 0.00 H new ATOM 0 HB VAL A 13 6.670 4.806 -6.682 1.00 0.00 H new ATOM 0 HG11 VAL A 13 4.353 4.920 -7.530 1.00 0.00 H new ATOM 0 HG12 VAL A 13 4.427 5.114 -5.762 1.00 0.00 H new ATOM 0 HG13 VAL A 13 4.174 6.535 -6.804 1.00 0.00 H new ATOM 0 HG21 VAL A 13 6.230 5.663 -8.957 1.00 0.00 H new ATOM 0 HG22 VAL A 13 6.156 7.319 -8.311 1.00 0.00 H new ATOM 0 HG23 VAL A 13 7.679 6.401 -8.235 1.00 0.00 H new ATOM 167 N LEU A 14 7.021 5.348 -3.707 1.00 0.00 N ATOM 168 CA LEU A 14 6.710 4.824 -2.388 1.00 0.00 C ATOM 169 C LEU A 14 6.812 5.952 -1.359 1.00 0.00 C ATOM 170 O LEU A 14 5.862 6.213 -0.622 1.00 0.00 O ATOM 171 CB LEU A 14 7.596 3.618 -2.068 1.00 0.00 C ATOM 172 CG LEU A 14 7.958 3.425 -0.594 1.00 0.00 C ATOM 173 CD1 LEU A 14 6.897 2.591 0.127 1.00 0.00 C ATOM 174 CD2 LEU A 14 9.357 2.823 -0.448 1.00 0.00 C ATOM 0 H LEU A 14 7.879 4.981 -4.120 1.00 0.00 H new ATOM 0 HA LEU A 14 5.685 4.455 -2.357 1.00 0.00 H new ATOM 0 HB2 LEU A 14 7.091 2.718 -2.419 1.00 0.00 H new ATOM 0 HB3 LEU A 14 8.520 3.709 -2.640 1.00 0.00 H new ATOM 0 HG LEU A 14 7.977 4.404 -0.116 1.00 0.00 H new ATOM 0 HD11 LEU A 14 7.179 2.469 1.173 1.00 0.00 H new ATOM 0 HD12 LEU A 14 5.934 3.098 0.068 1.00 0.00 H new ATOM 0 HD13 LEU A 14 6.822 1.611 -0.345 1.00 0.00 H new ATOM 0 HD21 LEU A 14 9.590 2.696 0.609 1.00 0.00 H new ATOM 0 HD22 LEU A 14 9.390 1.854 -0.946 1.00 0.00 H new ATOM 0 HD23 LEU A 14 10.089 3.490 -0.903 1.00 0.00 H new ATOM 186 N HIS A 15 7.973 6.591 -1.342 1.00 0.00 N ATOM 187 CA HIS A 15 8.211 7.685 -0.416 1.00 0.00 C ATOM 188 C HIS A 15 6.990 8.606 -0.384 1.00 0.00 C ATOM 189 O HIS A 15 6.422 8.853 0.679 1.00 0.00 O ATOM 190 CB HIS A 15 9.502 8.426 -0.770 1.00 0.00 C ATOM 191 CG HIS A 15 10.112 9.183 0.385 1.00 0.00 C ATOM 192 ND1 HIS A 15 10.549 8.562 1.542 1.00 0.00 N ATOM 193 CD2 HIS A 15 10.355 10.516 0.547 1.00 0.00 C ATOM 194 CE1 HIS A 15 11.030 9.489 2.358 1.00 0.00 C ATOM 195 NE2 HIS A 15 10.908 10.699 1.740 1.00 0.00 N ATOM 0 H HIS A 15 8.759 6.372 -1.955 1.00 0.00 H new ATOM 0 HA HIS A 15 8.351 7.289 0.590 1.00 0.00 H new ATOM 0 HB2 HIS A 15 10.230 7.707 -1.145 1.00 0.00 H new ATOM 0 HB3 HIS A 15 9.297 9.125 -1.581 1.00 0.00 H new ATOM 0 HD2 HIS A 15 10.135 11.290 -0.173 1.00 0.00 H new ATOM 0 HE1 HIS A 15 11.446 9.317 3.340 1.00 0.00 H new ATOM 0 HE2 HIS A 15 11.195 11.597 2.130 1.00 0.00 H new ATOM 203 N ASP A 16 6.621 9.088 -1.561 1.00 0.00 N ATOM 204 CA ASP A 16 5.477 9.976 -1.681 1.00 0.00 C ATOM 205 C ASP A 16 4.304 9.400 -0.885 1.00 0.00 C ATOM 206 O ASP A 16 3.518 10.147 -0.304 1.00 0.00 O ATOM 207 CB ASP A 16 5.036 10.112 -3.140 1.00 0.00 C ATOM 208 CG ASP A 16 4.254 11.387 -3.463 1.00 0.00 C ATOM 209 OD1 ASP A 16 3.722 11.985 -2.503 1.00 0.00 O ATOM 210 OD2 ASP A 16 4.206 11.735 -4.663 1.00 0.00 O ATOM 0 H ASP A 16 7.094 8.881 -2.441 1.00 0.00 H new ATOM 0 HA ASP A 16 5.768 10.954 -1.299 1.00 0.00 H new ATOM 0 HB2 ASP A 16 5.920 10.075 -3.776 1.00 0.00 H new ATOM 0 HB3 ASP A 16 4.421 9.251 -3.400 1.00 0.00 H new ATOM 215 N LEU A 17 4.224 8.078 -0.883 1.00 0.00 N ATOM 216 CA LEU A 17 3.160 7.394 -0.168 1.00 0.00 C ATOM 217 C LEU A 17 3.551 7.253 1.305 1.00 0.00 C ATOM 218 O LEU A 17 2.711 7.406 2.191 1.00 0.00 O ATOM 219 CB LEU A 17 2.828 6.063 -0.846 1.00 0.00 C ATOM 220 CG LEU A 17 2.292 6.154 -2.276 1.00 0.00 C ATOM 221 CD1 LEU A 17 2.534 4.849 -3.037 1.00 0.00 C ATOM 222 CD2 LEU A 17 0.816 6.557 -2.284 1.00 0.00 C ATOM 0 H LEU A 17 4.879 7.462 -1.365 1.00 0.00 H new ATOM 0 HA LEU A 17 2.241 7.980 -0.200 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.728 5.448 -0.855 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.091 5.541 -0.236 1.00 0.00 H new ATOM 0 HG LEU A 17 2.842 6.937 -2.797 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.143 4.941 -4.050 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.604 4.645 -3.078 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.027 4.030 -2.526 1.00 0.00 H new ATOM 0 HD21 LEU A 17 0.460 6.614 -3.313 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.233 5.814 -1.739 1.00 0.00 H new ATOM 0 HD23 LEU A 17 0.702 7.530 -1.806 1.00 0.00 H new ATOM 234 N ARG A 18 4.825 6.962 1.521 1.00 0.00 N ATOM 235 CA ARG A 18 5.337 6.799 2.871 1.00 0.00 C ATOM 236 C ARG A 18 4.922 7.986 3.743 1.00 0.00 C ATOM 237 O ARG A 18 4.724 7.836 4.948 1.00 0.00 O ATOM 238 CB ARG A 18 6.863 6.684 2.871 1.00 0.00 C ATOM 239 CG ARG A 18 7.313 5.360 2.249 1.00 0.00 C ATOM 240 CD ARG A 18 7.026 4.187 3.188 1.00 0.00 C ATOM 241 NE ARG A 18 5.635 3.718 3.002 1.00 0.00 N ATOM 242 CZ ARG A 18 4.949 3.019 3.917 1.00 0.00 C ATOM 243 NH1 ARG A 18 5.521 2.704 5.087 1.00 0.00 N ATOM 244 NH2 ARG A 18 3.691 2.634 3.661 1.00 0.00 N ATOM 0 H ARG A 18 5.518 6.835 0.784 1.00 0.00 H new ATOM 0 HA ARG A 18 4.915 5.880 3.277 1.00 0.00 H new ATOM 0 HB2 ARG A 18 7.294 7.516 2.315 1.00 0.00 H new ATOM 0 HB3 ARG A 18 7.237 6.756 3.892 1.00 0.00 H new ATOM 0 HG2 ARG A 18 6.798 5.206 1.301 1.00 0.00 H new ATOM 0 HG3 ARG A 18 8.380 5.402 2.029 1.00 0.00 H new ATOM 0 HD2 ARG A 18 7.723 3.373 2.989 1.00 0.00 H new ATOM 0 HD3 ARG A 18 7.180 4.493 4.223 1.00 0.00 H new ATOM 0 HE ARG A 18 5.169 3.941 2.122 1.00 0.00 H new ATOM 0 HH11 ARG A 18 6.479 2.996 5.282 1.00 0.00 H new ATOM 0 HH12 ARG A 18 4.999 2.172 5.783 1.00 0.00 H new ATOM 0 HH21 ARG A 18 3.256 2.873 2.770 1.00 0.00 H new ATOM 0 HH22 ARG A 18 3.169 2.102 4.357 1.00 0.00 H new ATOM 258 N GLN A 19 4.802 9.138 3.100 1.00 0.00 N ATOM 259 CA GLN A 19 4.414 10.350 3.802 1.00 0.00 C ATOM 260 C GLN A 19 2.930 10.297 4.172 1.00 0.00 C ATOM 261 O GLN A 19 2.531 10.793 5.224 1.00 0.00 O ATOM 262 CB GLN A 19 4.727 11.592 2.966 1.00 0.00 C ATOM 263 CG GLN A 19 3.558 11.940 2.042 1.00 0.00 C ATOM 264 CD GLN A 19 4.024 12.805 0.869 1.00 0.00 C ATOM 265 OE1 GLN A 19 4.765 12.372 0.002 1.00 0.00 O ATOM 266 NE2 GLN A 19 3.552 14.048 0.892 1.00 0.00 N ATOM 0 H GLN A 19 4.967 9.258 2.101 1.00 0.00 H new ATOM 0 HA GLN A 19 4.995 10.416 4.722 1.00 0.00 H new ATOM 0 HB2 GLN A 19 4.938 12.434 3.625 1.00 0.00 H new ATOM 0 HB3 GLN A 19 5.625 11.419 2.373 1.00 0.00 H new ATOM 0 HG2 GLN A 19 3.103 11.024 1.665 1.00 0.00 H new ATOM 0 HG3 GLN A 19 2.789 12.469 2.606 1.00 0.00 H new ATOM 0 HE21 GLN A 19 2.935 14.345 1.648 1.00 0.00 H new ATOM 0 HE22 GLN A 19 3.807 14.704 0.154 1.00 0.00 H new ATOM 275 N LYS A 20 2.153 9.691 3.285 1.00 0.00 N ATOM 276 CA LYS A 20 0.722 9.567 3.505 1.00 0.00 C ATOM 277 C LYS A 20 0.453 8.370 4.419 1.00 0.00 C ATOM 278 O LYS A 20 -0.399 8.439 5.304 1.00 0.00 O ATOM 279 CB LYS A 20 -0.021 9.501 2.169 1.00 0.00 C ATOM 280 CG LYS A 20 -0.107 10.884 1.521 1.00 0.00 C ATOM 281 CD LYS A 20 -0.804 10.810 0.161 1.00 0.00 C ATOM 282 CE LYS A 20 -1.019 12.208 -0.422 1.00 0.00 C ATOM 283 NZ LYS A 20 -2.405 12.665 -0.177 1.00 0.00 N ATOM 0 H LYS A 20 2.488 9.281 2.413 1.00 0.00 H new ATOM 0 HA LYS A 20 0.336 10.450 4.014 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.491 8.812 1.497 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.025 9.106 2.326 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.652 11.563 2.176 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.895 11.295 1.398 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.205 10.214 -0.527 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.764 10.305 0.267 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.314 12.908 0.027 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.818 12.196 -1.493 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.533 13.615 -0.579 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -3.072 12.006 -0.626 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.585 12.695 0.847 1.00 0.00 H new ATOM 297 N PHE A 21 1.194 7.300 4.172 1.00 0.00 N ATOM 298 CA PHE A 21 1.046 6.089 4.962 1.00 0.00 C ATOM 299 C PHE A 21 2.395 5.630 5.520 1.00 0.00 C ATOM 300 O PHE A 21 2.938 4.616 5.085 1.00 0.00 O ATOM 301 CB PHE A 21 0.501 5.008 4.025 1.00 0.00 C ATOM 302 CG PHE A 21 -0.692 5.461 3.181 1.00 0.00 C ATOM 303 CD1 PHE A 21 -1.956 5.338 3.669 1.00 0.00 C ATOM 304 CD2 PHE A 21 -0.489 5.985 1.943 1.00 0.00 C ATOM 305 CE1 PHE A 21 -3.063 5.757 2.885 1.00 0.00 C ATOM 306 CE2 PHE A 21 -1.596 6.405 1.159 1.00 0.00 C ATOM 307 CZ PHE A 21 -2.860 6.282 1.647 1.00 0.00 C ATOM 0 H PHE A 21 1.898 7.246 3.436 1.00 0.00 H new ATOM 0 HA PHE A 21 0.378 6.273 5.804 1.00 0.00 H new ATOM 0 HB2 PHE A 21 1.300 4.681 3.360 1.00 0.00 H new ATOM 0 HB3 PHE A 21 0.206 4.142 4.618 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -2.117 4.922 4.652 1.00 0.00 H new ATOM 0 HD2 PHE A 21 0.515 6.082 1.556 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -4.067 5.659 3.272 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -1.435 6.822 0.176 1.00 0.00 H new ATOM 0 HZ PHE A 21 -3.702 6.601 1.051 1.00 0.00 H new ATOM 317 N PRO A 22 2.908 6.419 6.502 1.00 0.00 N ATOM 318 CA PRO A 22 4.183 6.104 7.125 1.00 0.00 C ATOM 319 C PRO A 22 4.044 4.928 8.094 1.00 0.00 C ATOM 320 O PRO A 22 4.943 4.095 8.199 1.00 0.00 O ATOM 321 CB PRO A 22 4.615 7.390 7.809 1.00 0.00 C ATOM 322 CG PRO A 22 3.358 8.236 7.939 1.00 0.00 C ATOM 323 CD PRO A 22 2.292 7.626 7.043 1.00 0.00 C ATOM 0 HA PRO A 22 4.935 5.780 6.405 1.00 0.00 H new ATOM 0 HB2 PRO A 22 5.051 7.185 8.787 1.00 0.00 H new ATOM 0 HB3 PRO A 22 5.375 7.907 7.224 1.00 0.00 H new ATOM 0 HG2 PRO A 22 3.019 8.259 8.975 1.00 0.00 H new ATOM 0 HG3 PRO A 22 3.559 9.266 7.646 1.00 0.00 H new ATOM 0 HD2 PRO A 22 1.389 7.391 7.606 1.00 0.00 H new ATOM 0 HD3 PRO A 22 2.002 8.313 6.248 1.00 0.00 H new ATOM 331 N GLU A 23 2.910 4.898 8.779 1.00 0.00 N ATOM 332 CA GLU A 23 2.641 3.839 9.736 1.00 0.00 C ATOM 333 C GLU A 23 2.411 2.512 9.010 1.00 0.00 C ATOM 334 O GLU A 23 2.901 1.470 9.442 1.00 0.00 O ATOM 335 CB GLU A 23 1.446 4.192 10.624 1.00 0.00 C ATOM 336 CG GLU A 23 0.161 4.293 9.800 1.00 0.00 C ATOM 337 CD GLU A 23 -0.938 5.012 10.584 1.00 0.00 C ATOM 338 OE1 GLU A 23 -0.676 6.159 11.006 1.00 0.00 O ATOM 339 OE2 GLU A 23 -2.015 4.399 10.744 1.00 0.00 O ATOM 0 H GLU A 23 2.167 5.591 8.690 1.00 0.00 H new ATOM 0 HA GLU A 23 3.512 3.731 10.382 1.00 0.00 H new ATOM 0 HB2 GLU A 23 1.327 3.434 11.398 1.00 0.00 H new ATOM 0 HB3 GLU A 23 1.632 5.139 11.131 1.00 0.00 H new ATOM 0 HG2 GLU A 23 0.361 4.829 8.872 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -0.178 3.294 9.524 1.00 0.00 H new ATOM 346 N VAL A 24 1.664 2.594 7.918 1.00 0.00 N ATOM 347 CA VAL A 24 1.363 1.413 7.127 1.00 0.00 C ATOM 348 C VAL A 24 2.653 0.630 6.877 1.00 0.00 C ATOM 349 O VAL A 24 3.714 1.220 6.680 1.00 0.00 O ATOM 350 CB VAL A 24 0.648 1.817 5.836 1.00 0.00 C ATOM 351 CG1 VAL A 24 0.478 0.614 4.905 1.00 0.00 C ATOM 352 CG2 VAL A 24 -0.701 2.472 6.138 1.00 0.00 C ATOM 0 H VAL A 24 1.259 3.460 7.563 1.00 0.00 H new ATOM 0 HA VAL A 24 0.683 0.754 7.667 1.00 0.00 H new ATOM 0 HB VAL A 24 1.269 2.552 5.324 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -0.033 0.928 3.995 1.00 0.00 H new ATOM 0 HG12 VAL A 24 1.458 0.210 4.650 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -0.112 -0.153 5.406 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -1.188 2.749 5.203 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -1.333 1.770 6.682 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -0.545 3.364 6.744 1.00 0.00 H new ATOM 362 N PRO A 25 2.516 -0.723 6.893 1.00 0.00 N ATOM 363 CA PRO A 25 3.657 -1.594 6.670 1.00 0.00 C ATOM 364 C PRO A 25 4.049 -1.617 5.191 1.00 0.00 C ATOM 365 O PRO A 25 3.282 -2.081 4.349 1.00 0.00 O ATOM 366 CB PRO A 25 3.222 -2.954 7.190 1.00 0.00 C ATOM 367 CG PRO A 25 1.704 -2.909 7.256 1.00 0.00 C ATOM 368 CD PRO A 25 1.275 -1.457 7.123 1.00 0.00 C ATOM 0 HA PRO A 25 4.554 -1.253 7.188 1.00 0.00 H new ATOM 0 HB2 PRO A 25 3.561 -3.752 6.529 1.00 0.00 H new ATOM 0 HB3 PRO A 25 3.650 -3.152 8.173 1.00 0.00 H new ATOM 0 HG2 PRO A 25 1.269 -3.510 6.458 1.00 0.00 H new ATOM 0 HG3 PRO A 25 1.350 -3.327 8.199 1.00 0.00 H new ATOM 0 HD2 PRO A 25 0.578 -1.324 6.296 1.00 0.00 H new ATOM 0 HD3 PRO A 25 0.770 -1.109 8.024 1.00 0.00 H new ATOM 376 N GLU A 26 5.243 -1.109 4.920 1.00 0.00 N ATOM 377 CA GLU A 26 5.746 -1.066 3.558 1.00 0.00 C ATOM 378 C GLU A 26 5.482 -2.397 2.852 1.00 0.00 C ATOM 379 O GLU A 26 4.887 -2.426 1.776 1.00 0.00 O ATOM 380 CB GLU A 26 7.235 -0.718 3.534 1.00 0.00 C ATOM 381 CG GLU A 26 7.648 -0.165 2.168 1.00 0.00 C ATOM 382 CD GLU A 26 9.072 -0.596 1.810 1.00 0.00 C ATOM 383 OE1 GLU A 26 10.007 0.075 2.298 1.00 0.00 O ATOM 384 OE2 GLU A 26 9.192 -1.585 1.055 1.00 0.00 O ATOM 0 H GLU A 26 5.876 -0.724 5.621 1.00 0.00 H new ATOM 0 HA GLU A 26 5.215 -0.281 3.020 1.00 0.00 H new ATOM 0 HB2 GLU A 26 7.453 0.017 4.309 1.00 0.00 H new ATOM 0 HB3 GLU A 26 7.823 -1.606 3.763 1.00 0.00 H new ATOM 0 HG2 GLU A 26 6.955 -0.517 1.404 1.00 0.00 H new ATOM 0 HG3 GLU A 26 7.585 0.923 2.178 1.00 0.00 H new ATOM 391 N VAL A 27 5.938 -3.467 3.486 1.00 0.00 N ATOM 392 CA VAL A 27 5.758 -4.799 2.932 1.00 0.00 C ATOM 393 C VAL A 27 4.369 -4.900 2.299 1.00 0.00 C ATOM 394 O VAL A 27 4.222 -5.427 1.197 1.00 0.00 O ATOM 395 CB VAL A 27 6.001 -5.853 4.014 1.00 0.00 C ATOM 396 CG1 VAL A 27 5.562 -5.340 5.387 1.00 0.00 C ATOM 397 CG2 VAL A 27 5.296 -7.166 3.668 1.00 0.00 C ATOM 0 H VAL A 27 6.432 -3.439 4.378 1.00 0.00 H new ATOM 0 HA VAL A 27 6.488 -4.987 2.145 1.00 0.00 H new ATOM 0 HB VAL A 27 7.072 -6.049 4.057 1.00 0.00 H new ATOM 0 HG11 VAL A 27 5.745 -6.108 6.138 1.00 0.00 H new ATOM 0 HG12 VAL A 27 6.129 -4.444 5.639 1.00 0.00 H new ATOM 0 HG13 VAL A 27 4.499 -5.102 5.364 1.00 0.00 H new ATOM 0 HG21 VAL A 27 5.485 -7.898 4.453 1.00 0.00 H new ATOM 0 HG22 VAL A 27 4.223 -6.992 3.584 1.00 0.00 H new ATOM 0 HG23 VAL A 27 5.677 -7.545 2.720 1.00 0.00 H new ATOM 407 N VAL A 28 3.385 -4.387 3.023 1.00 0.00 N ATOM 408 CA VAL A 28 2.013 -4.413 2.546 1.00 0.00 C ATOM 409 C VAL A 28 1.871 -3.454 1.362 1.00 0.00 C ATOM 410 O VAL A 28 1.321 -3.820 0.325 1.00 0.00 O ATOM 411 CB VAL A 28 1.054 -4.092 3.694 1.00 0.00 C ATOM 412 CG1 VAL A 28 -0.369 -3.873 3.175 1.00 0.00 C ATOM 413 CG2 VAL A 28 1.086 -5.191 4.758 1.00 0.00 C ATOM 0 H VAL A 28 3.511 -3.951 3.936 1.00 0.00 H new ATOM 0 HA VAL A 28 1.751 -5.409 2.190 1.00 0.00 H new ATOM 0 HB VAL A 28 1.387 -3.164 4.160 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -1.030 -3.646 4.011 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -0.376 -3.041 2.471 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -0.716 -4.776 2.672 1.00 0.00 H new ATOM 0 HG21 VAL A 28 0.396 -4.938 5.563 1.00 0.00 H new ATOM 0 HG22 VAL A 28 0.790 -6.140 4.310 1.00 0.00 H new ATOM 0 HG23 VAL A 28 2.095 -5.279 5.160 1.00 0.00 H new ATOM 423 N VAL A 29 2.376 -2.245 1.557 1.00 0.00 N ATOM 424 CA VAL A 29 2.311 -1.230 0.519 1.00 0.00 C ATOM 425 C VAL A 29 2.957 -1.772 -0.758 1.00 0.00 C ATOM 426 O VAL A 29 2.325 -1.802 -1.813 1.00 0.00 O ATOM 427 CB VAL A 29 2.959 0.065 1.013 1.00 0.00 C ATOM 428 CG1 VAL A 29 3.090 1.080 -0.125 1.00 0.00 C ATOM 429 CG2 VAL A 29 2.177 0.656 2.187 1.00 0.00 C ATOM 0 H VAL A 29 2.832 -1.945 2.419 1.00 0.00 H new ATOM 0 HA VAL A 29 1.274 -0.990 0.283 1.00 0.00 H new ATOM 0 HB VAL A 29 3.962 -0.175 1.366 1.00 0.00 H new ATOM 0 HG11 VAL A 29 3.553 1.992 0.252 1.00 0.00 H new ATOM 0 HG12 VAL A 29 3.709 0.660 -0.918 1.00 0.00 H new ATOM 0 HG13 VAL A 29 2.101 1.312 -0.521 1.00 0.00 H new ATOM 0 HG21 VAL A 29 2.659 1.576 2.519 1.00 0.00 H new ATOM 0 HG22 VAL A 29 1.157 0.874 1.872 1.00 0.00 H new ATOM 0 HG23 VAL A 29 2.157 -0.060 3.008 1.00 0.00 H new ATOM 439 N SER A 30 4.207 -2.188 -0.620 1.00 0.00 N ATOM 440 CA SER A 30 4.945 -2.727 -1.750 1.00 0.00 C ATOM 441 C SER A 30 4.042 -3.646 -2.575 1.00 0.00 C ATOM 442 O SER A 30 3.744 -3.354 -3.732 1.00 0.00 O ATOM 443 CB SER A 30 6.189 -3.486 -1.283 1.00 0.00 C ATOM 444 OG SER A 30 6.596 -4.475 -2.225 1.00 0.00 O ATOM 0 H SER A 30 4.728 -2.163 0.257 1.00 0.00 H new ATOM 0 HA SER A 30 5.272 -1.895 -2.373 1.00 0.00 H new ATOM 0 HB2 SER A 30 7.005 -2.781 -1.122 1.00 0.00 H new ATOM 0 HB3 SER A 30 5.985 -3.961 -0.324 1.00 0.00 H new ATOM 0 HG SER A 30 7.394 -4.936 -1.891 1.00 0.00 H new ATOM 450 N ARG A 31 3.631 -4.738 -1.947 1.00 0.00 N ATOM 451 CA ARG A 31 2.767 -5.701 -2.608 1.00 0.00 C ATOM 452 C ARG A 31 1.691 -4.979 -3.422 1.00 0.00 C ATOM 453 O ARG A 31 1.312 -5.435 -4.499 1.00 0.00 O ATOM 454 CB ARG A 31 2.094 -6.626 -1.593 1.00 0.00 C ATOM 455 CG ARG A 31 1.810 -7.999 -2.205 1.00 0.00 C ATOM 456 CD ARG A 31 1.110 -8.915 -1.198 1.00 0.00 C ATOM 457 NE ARG A 31 1.737 -10.255 -1.213 1.00 0.00 N ATOM 458 CZ ARG A 31 1.598 -11.139 -2.211 1.00 0.00 C ATOM 459 NH1 ARG A 31 0.853 -10.829 -3.281 1.00 0.00 N ATOM 460 NH2 ARG A 31 2.203 -12.332 -2.139 1.00 0.00 N ATOM 0 H ARG A 31 3.880 -4.977 -0.987 1.00 0.00 H new ATOM 0 HA ARG A 31 3.388 -6.301 -3.273 1.00 0.00 H new ATOM 0 HB2 ARG A 31 2.735 -6.739 -0.719 1.00 0.00 H new ATOM 0 HB3 ARG A 31 1.162 -6.177 -1.249 1.00 0.00 H new ATOM 0 HG2 ARG A 31 1.187 -7.884 -3.092 1.00 0.00 H new ATOM 0 HG3 ARG A 31 2.744 -8.457 -2.530 1.00 0.00 H new ATOM 0 HD2 ARG A 31 1.173 -8.486 -0.198 1.00 0.00 H new ATOM 0 HD3 ARG A 31 0.051 -8.997 -1.443 1.00 0.00 H new ATOM 0 HE ARG A 31 2.311 -10.523 -0.414 1.00 0.00 H new ATOM 0 HH11 ARG A 31 0.392 -9.921 -3.336 1.00 0.00 H new ATOM 0 HH12 ARG A 31 0.747 -11.501 -4.041 1.00 0.00 H new ATOM 0 HH21 ARG A 31 2.770 -12.568 -1.324 1.00 0.00 H new ATOM 0 HH22 ARG A 31 2.097 -13.004 -2.899 1.00 0.00 H new ATOM 474 N CYS A 32 1.230 -3.864 -2.874 1.00 0.00 N ATOM 475 CA CYS A 32 0.205 -3.074 -3.535 1.00 0.00 C ATOM 476 C CYS A 32 0.803 -2.485 -4.814 1.00 0.00 C ATOM 477 O CYS A 32 0.222 -2.614 -5.891 1.00 0.00 O ATOM 478 CB CYS A 32 -0.354 -1.988 -2.614 1.00 0.00 C ATOM 479 SG CYS A 32 -1.991 -1.435 -3.218 1.00 0.00 S ATOM 0 H CYS A 32 1.547 -3.489 -1.980 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.641 -3.712 -3.791 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.443 -2.372 -1.598 1.00 0.00 H new ATOM 0 HB3 CYS A 32 0.333 -1.143 -2.576 1.00 0.00 H new ATOM 0 HG CYS A 32 -1.938 -1.244 -4.503 1.00 0.00 H new ATOM 485 N MET A 33 1.955 -1.853 -4.654 1.00 0.00 N ATOM 486 CA MET A 33 2.638 -1.244 -5.783 1.00 0.00 C ATOM 487 C MET A 33 2.921 -2.278 -6.875 1.00 0.00 C ATOM 488 O MET A 33 2.490 -2.115 -8.015 1.00 0.00 O ATOM 489 CB MET A 33 3.956 -0.626 -5.310 1.00 0.00 C ATOM 490 CG MET A 33 3.705 0.652 -4.508 1.00 0.00 C ATOM 491 SD MET A 33 4.098 2.083 -5.501 1.00 0.00 S ATOM 492 CE MET A 33 5.880 2.040 -5.415 1.00 0.00 C ATOM 0 H MET A 33 2.434 -1.749 -3.759 1.00 0.00 H new ATOM 0 HA MET A 33 1.993 -0.470 -6.200 1.00 0.00 H new ATOM 0 HB2 MET A 33 4.499 -1.344 -4.696 1.00 0.00 H new ATOM 0 HB3 MET A 33 4.586 -0.402 -6.171 1.00 0.00 H new ATOM 0 HG2 MET A 33 2.663 0.694 -4.192 1.00 0.00 H new ATOM 0 HG3 MET A 33 4.313 0.649 -3.603 1.00 0.00 H new ATOM 0 HE1 MET A 33 6.281 3.018 -5.681 1.00 0.00 H new ATOM 0 HE2 MET A 33 6.189 1.784 -4.402 1.00 0.00 H new ATOM 0 HE3 MET A 33 6.260 1.291 -6.110 1.00 0.00 H new ATOM 502 N LEU A 34 3.644 -3.318 -6.487 1.00 0.00 N ATOM 503 CA LEU A 34 3.990 -4.378 -7.418 1.00 0.00 C ATOM 504 C LEU A 34 2.733 -4.821 -8.170 1.00 0.00 C ATOM 505 O LEU A 34 2.818 -5.308 -9.296 1.00 0.00 O ATOM 506 CB LEU A 34 4.706 -5.518 -6.691 1.00 0.00 C ATOM 507 CG LEU A 34 6.217 -5.356 -6.513 1.00 0.00 C ATOM 508 CD1 LEU A 34 6.815 -6.562 -5.786 1.00 0.00 C ATOM 509 CD2 LEU A 34 6.903 -5.098 -7.856 1.00 0.00 C ATOM 0 H LEU A 34 4.000 -3.449 -5.540 1.00 0.00 H new ATOM 0 HA LEU A 34 4.696 -4.014 -8.164 1.00 0.00 H new ATOM 0 HB2 LEU A 34 4.255 -5.634 -5.706 1.00 0.00 H new ATOM 0 HB3 LEU A 34 4.522 -6.443 -7.237 1.00 0.00 H new ATOM 0 HG LEU A 34 6.396 -4.481 -5.887 1.00 0.00 H new ATOM 0 HD11 LEU A 34 7.890 -6.422 -5.672 1.00 0.00 H new ATOM 0 HD12 LEU A 34 6.355 -6.658 -4.802 1.00 0.00 H new ATOM 0 HD13 LEU A 34 6.626 -7.466 -6.365 1.00 0.00 H new ATOM 0 HD21 LEU A 34 7.976 -4.987 -7.701 1.00 0.00 H new ATOM 0 HD22 LEU A 34 6.718 -5.938 -8.526 1.00 0.00 H new ATOM 0 HD23 LEU A 34 6.504 -4.186 -8.299 1.00 0.00 H new ATOM 521 N GLN A 35 1.596 -4.637 -7.516 1.00 0.00 N ATOM 522 CA GLN A 35 0.323 -5.011 -8.108 1.00 0.00 C ATOM 523 C GLN A 35 -0.188 -3.893 -9.019 1.00 0.00 C ATOM 524 O GLN A 35 -0.817 -4.160 -10.042 1.00 0.00 O ATOM 525 CB GLN A 35 -0.705 -5.352 -7.027 1.00 0.00 C ATOM 526 CG GLN A 35 -0.649 -6.837 -6.665 1.00 0.00 C ATOM 527 CD GLN A 35 -1.965 -7.298 -6.034 1.00 0.00 C ATOM 528 OE1 GLN A 35 -2.235 -7.074 -4.866 1.00 0.00 O ATOM 529 NE2 GLN A 35 -2.765 -7.953 -6.871 1.00 0.00 N ATOM 0 H GLN A 35 1.530 -4.234 -6.581 1.00 0.00 H new ATOM 0 HA GLN A 35 0.474 -5.905 -8.713 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -0.516 -4.750 -6.138 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -1.705 -5.097 -7.378 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -0.445 -7.425 -7.559 1.00 0.00 H new ATOM 0 HG3 GLN A 35 0.173 -7.015 -5.972 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -2.477 -8.106 -7.837 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -3.667 -8.302 -6.546 1.00 0.00 H new ATOM 538 N ASN A 36 0.101 -2.665 -8.614 1.00 0.00 N ATOM 539 CA ASN A 36 -0.322 -1.506 -9.381 1.00 0.00 C ATOM 540 C ASN A 36 0.866 -0.969 -10.182 1.00 0.00 C ATOM 541 O ASN A 36 0.980 0.237 -10.396 1.00 0.00 O ATOM 542 CB ASN A 36 -0.816 -0.387 -8.461 1.00 0.00 C ATOM 543 CG ASN A 36 -2.159 -0.754 -7.825 1.00 0.00 C ATOM 544 OD1 ASN A 36 -2.128 -0.819 -6.497 1.00 0.00 O flip ATOM 545 ND2 ASN A 36 -3.156 -0.964 -8.496 1.00 0.00 N flip ATOM 0 H ASN A 36 0.623 -2.448 -7.765 1.00 0.00 H new ATOM 0 HA ASN A 36 -1.133 -1.815 -10.040 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -0.078 -0.201 -7.680 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -0.919 0.537 -9.029 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -3.110 -0.897 -9.513 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -4.036 -1.207 -8.040 1.00 0.00 H new ATOM 552 N ASN A 37 1.720 -1.890 -10.602 1.00 0.00 N ATOM 553 CA ASN A 37 2.895 -1.524 -11.375 1.00 0.00 C ATOM 554 C ASN A 37 3.504 -0.246 -10.795 1.00 0.00 C ATOM 555 O ASN A 37 3.871 0.663 -11.537 1.00 0.00 O ATOM 556 CB ASN A 37 2.532 -1.254 -12.836 1.00 0.00 C ATOM 557 CG ASN A 37 1.914 -2.494 -13.486 1.00 0.00 C ATOM 558 OD1 ASN A 37 1.714 -3.521 -12.858 1.00 0.00 O ATOM 559 ND2 ASN A 37 1.623 -2.341 -14.774 1.00 0.00 N ATOM 0 H ASN A 37 1.622 -2.889 -10.422 1.00 0.00 H new ATOM 0 HA ASN A 37 3.601 -2.353 -11.327 1.00 0.00 H new ATOM 0 HB2 ASN A 37 1.830 -0.422 -12.892 1.00 0.00 H new ATOM 0 HB3 ASN A 37 3.424 -0.957 -13.387 1.00 0.00 H new ATOM 0 HD21 ASN A 37 1.206 -3.111 -15.298 1.00 0.00 H new ATOM 0 HD22 ASN A 37 1.817 -1.454 -15.239 1.00 0.00 H new ATOM 566 N ASN A 38 3.592 -0.217 -9.473 1.00 0.00 N ATOM 567 CA ASN A 38 4.150 0.934 -8.785 1.00 0.00 C ATOM 568 C ASN A 38 3.408 2.197 -9.229 1.00 0.00 C ATOM 569 O ASN A 38 3.734 2.782 -10.261 1.00 0.00 O ATOM 570 CB ASN A 38 5.631 1.113 -9.122 1.00 0.00 C ATOM 571 CG ASN A 38 6.293 -0.234 -9.420 1.00 0.00 C ATOM 572 OD1 ASN A 38 6.616 -0.560 -10.550 1.00 0.00 O ATOM 573 ND2 ASN A 38 6.475 -0.996 -8.345 1.00 0.00 N ATOM 0 H ASN A 38 3.286 -0.973 -8.860 1.00 0.00 H new ATOM 0 HA ASN A 38 4.042 0.771 -7.713 1.00 0.00 H new ATOM 0 HB2 ASN A 38 5.734 1.772 -9.984 1.00 0.00 H new ATOM 0 HB3 ASN A 38 6.141 1.596 -8.289 1.00 0.00 H new ATOM 0 HD21 ASN A 38 6.909 -1.915 -8.438 1.00 0.00 H new ATOM 0 HD22 ASN A 38 6.181 -0.662 -7.427 1.00 0.00 H new ATOM 580 N ASN A 39 2.425 2.579 -8.428 1.00 0.00 N ATOM 581 CA ASN A 39 1.634 3.762 -8.725 1.00 0.00 C ATOM 582 C ASN A 39 1.624 4.683 -7.504 1.00 0.00 C ATOM 583 O ASN A 39 1.920 4.250 -6.392 1.00 0.00 O ATOM 584 CB ASN A 39 0.186 3.389 -9.048 1.00 0.00 C ATOM 585 CG ASN A 39 -0.181 3.800 -10.475 1.00 0.00 C ATOM 586 OD1 ASN A 39 -0.478 4.948 -10.761 1.00 0.00 O ATOM 587 ND2 ASN A 39 -0.145 2.800 -11.352 1.00 0.00 N ATOM 0 H ASN A 39 2.158 2.091 -7.573 1.00 0.00 H new ATOM 0 HA ASN A 39 2.080 4.258 -9.587 1.00 0.00 H new ATOM 0 HB2 ASN A 39 0.048 2.314 -8.929 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -0.485 3.877 -8.341 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -0.375 2.972 -12.331 1.00 0.00 H new ATOM 0 HD22 ASN A 39 0.112 1.862 -11.045 1.00 0.00 H new ATOM 594 N LEU A 40 1.280 5.939 -7.753 1.00 0.00 N ATOM 595 CA LEU A 40 1.228 6.925 -6.688 1.00 0.00 C ATOM 596 C LEU A 40 -0.192 6.982 -6.120 1.00 0.00 C ATOM 597 O LEU A 40 -0.445 6.492 -5.021 1.00 0.00 O ATOM 598 CB LEU A 40 1.746 8.277 -7.183 1.00 0.00 C ATOM 599 CG LEU A 40 2.617 9.062 -6.200 1.00 0.00 C ATOM 600 CD1 LEU A 40 3.699 9.853 -6.937 1.00 0.00 C ATOM 601 CD2 LEU A 40 1.760 9.961 -5.306 1.00 0.00 C ATOM 0 H LEU A 40 1.035 6.295 -8.677 1.00 0.00 H new ATOM 0 HA LEU A 40 1.888 6.636 -5.870 1.00 0.00 H new ATOM 0 HB2 LEU A 40 2.320 8.112 -8.095 1.00 0.00 H new ATOM 0 HB3 LEU A 40 0.890 8.895 -7.453 1.00 0.00 H new ATOM 0 HG LEU A 40 3.125 8.350 -5.550 1.00 0.00 H new ATOM 0 HD11 LEU A 40 4.304 10.402 -6.215 1.00 0.00 H new ATOM 0 HD12 LEU A 40 4.335 9.166 -7.496 1.00 0.00 H new ATOM 0 HD13 LEU A 40 3.230 10.555 -7.626 1.00 0.00 H new ATOM 0 HD21 LEU A 40 2.403 10.508 -4.617 1.00 0.00 H new ATOM 0 HD22 LEU A 40 1.207 10.668 -5.924 1.00 0.00 H new ATOM 0 HD23 LEU A 40 1.059 9.348 -4.739 1.00 0.00 H new ATOM 613 N ASP A 41 -1.082 7.584 -6.896 1.00 0.00 N ATOM 614 CA ASP A 41 -2.469 7.711 -6.485 1.00 0.00 C ATOM 615 C ASP A 41 -3.116 6.325 -6.451 1.00 0.00 C ATOM 616 O ASP A 41 -3.654 5.912 -5.425 1.00 0.00 O ATOM 617 CB ASP A 41 -3.258 8.577 -7.469 1.00 0.00 C ATOM 618 CG ASP A 41 -3.313 10.066 -7.122 1.00 0.00 C ATOM 619 OD1 ASP A 41 -2.958 10.393 -5.969 1.00 0.00 O ATOM 620 OD2 ASP A 41 -3.708 10.843 -8.017 1.00 0.00 O ATOM 0 H ASP A 41 -0.869 7.989 -7.807 1.00 0.00 H new ATOM 0 HA ASP A 41 -2.487 8.177 -5.500 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -2.818 8.467 -8.460 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -4.277 8.196 -7.529 1.00 0.00 H new ATOM 625 N ALA A 42 -3.041 5.644 -7.585 1.00 0.00 N ATOM 626 CA ALA A 42 -3.612 4.313 -7.698 1.00 0.00 C ATOM 627 C ALA A 42 -3.328 3.530 -6.415 1.00 0.00 C ATOM 628 O ALA A 42 -4.144 2.716 -5.987 1.00 0.00 O ATOM 629 CB ALA A 42 -3.050 3.620 -8.941 1.00 0.00 C ATOM 0 H ALA A 42 -2.593 5.989 -8.434 1.00 0.00 H new ATOM 0 HA ALA A 42 -4.694 4.369 -7.817 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -3.478 2.621 -9.026 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -3.305 4.201 -9.828 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -1.966 3.544 -8.856 1.00 0.00 H new ATOM 635 N CYS A 43 -2.168 3.805 -5.837 1.00 0.00 N ATOM 636 CA CYS A 43 -1.766 3.137 -4.611 1.00 0.00 C ATOM 637 C CYS A 43 -2.472 3.819 -3.438 1.00 0.00 C ATOM 638 O CYS A 43 -3.230 3.182 -2.709 1.00 0.00 O ATOM 639 CB CYS A 43 -0.245 3.136 -4.440 1.00 0.00 C ATOM 640 SG CYS A 43 0.290 1.597 -3.608 1.00 0.00 S ATOM 0 H CYS A 43 -1.494 4.481 -6.195 1.00 0.00 H new ATOM 0 HA CYS A 43 -2.062 2.089 -4.651 1.00 0.00 H new ATOM 0 HB2 CYS A 43 0.239 3.220 -5.413 1.00 0.00 H new ATOM 0 HB3 CYS A 43 0.064 4.002 -3.855 1.00 0.00 H new ATOM 0 HG CYS A 43 -0.692 0.745 -3.599 1.00 0.00 H new ATOM 646 N CYS A 44 -2.197 5.107 -3.291 1.00 0.00 N ATOM 647 CA CYS A 44 -2.796 5.883 -2.219 1.00 0.00 C ATOM 648 C CYS A 44 -4.276 5.507 -2.123 1.00 0.00 C ATOM 649 O CYS A 44 -4.741 5.065 -1.074 1.00 0.00 O ATOM 650 CB CYS A 44 -2.602 7.386 -2.431 1.00 0.00 C ATOM 651 SG CYS A 44 -3.674 8.324 -1.282 1.00 0.00 S ATOM 0 H CYS A 44 -1.567 5.633 -3.897 1.00 0.00 H new ATOM 0 HA CYS A 44 -2.300 5.649 -1.277 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -1.558 7.653 -2.267 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -2.840 7.650 -3.461 1.00 0.00 H new ATOM 0 HG CYS A 44 -3.285 8.117 -0.059 1.00 0.00 H new ATOM 657 N ALA A 45 -4.975 5.695 -3.233 1.00 0.00 N ATOM 658 CA ALA A 45 -6.393 5.381 -3.287 1.00 0.00 C ATOM 659 C ALA A 45 -6.650 4.074 -2.534 1.00 0.00 C ATOM 660 O ALA A 45 -7.583 3.987 -1.737 1.00 0.00 O ATOM 661 CB ALA A 45 -6.845 5.312 -4.747 1.00 0.00 C ATOM 0 H ALA A 45 -4.586 6.061 -4.102 1.00 0.00 H new ATOM 0 HA ALA A 45 -6.978 6.162 -2.801 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -7.908 5.076 -4.788 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -6.667 6.274 -5.229 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -6.281 4.537 -5.266 1.00 0.00 H new ATOM 667 N VAL A 46 -5.807 3.092 -2.814 1.00 0.00 N ATOM 668 CA VAL A 46 -5.932 1.794 -2.173 1.00 0.00 C ATOM 669 C VAL A 46 -5.456 1.898 -0.723 1.00 0.00 C ATOM 670 O VAL A 46 -6.200 1.579 0.203 1.00 0.00 O ATOM 671 CB VAL A 46 -5.171 0.738 -2.978 1.00 0.00 C ATOM 672 CG1 VAL A 46 -5.010 -0.554 -2.173 1.00 0.00 C ATOM 673 CG2 VAL A 46 -5.859 0.467 -4.317 1.00 0.00 C ATOM 0 H VAL A 46 -5.035 3.169 -3.476 1.00 0.00 H new ATOM 0 HA VAL A 46 -6.975 1.478 -2.151 1.00 0.00 H new ATOM 0 HB VAL A 46 -4.175 1.130 -3.187 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -4.466 -1.288 -2.768 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -4.456 -0.346 -1.258 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -5.993 -0.950 -1.919 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -5.297 -0.287 -4.869 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -6.872 0.107 -4.139 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -5.898 1.388 -4.899 1.00 0.00 H new ATOM 683 N LEU A 47 -4.218 2.346 -0.570 1.00 0.00 N ATOM 684 CA LEU A 47 -3.634 2.496 0.752 1.00 0.00 C ATOM 685 C LEU A 47 -4.669 3.113 1.695 1.00 0.00 C ATOM 686 O LEU A 47 -4.633 2.878 2.901 1.00 0.00 O ATOM 687 CB LEU A 47 -2.326 3.286 0.673 1.00 0.00 C ATOM 688 CG LEU A 47 -1.135 2.550 0.056 1.00 0.00 C ATOM 689 CD1 LEU A 47 -0.012 3.527 -0.300 1.00 0.00 C ATOM 690 CD2 LEU A 47 -0.648 1.428 0.974 1.00 0.00 C ATOM 0 H LEU A 47 -3.603 2.610 -1.340 1.00 0.00 H new ATOM 0 HA LEU A 47 -3.367 1.523 1.164 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -2.506 4.193 0.095 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -2.052 3.599 1.681 1.00 0.00 H new ATOM 0 HG LEU A 47 -1.465 2.085 -0.873 1.00 0.00 H new ATOM 0 HD11 LEU A 47 0.823 2.979 -0.737 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -0.381 4.259 -1.018 1.00 0.00 H new ATOM 0 HD13 LEU A 47 0.323 4.040 0.601 1.00 0.00 H new ATOM 0 HD21 LEU A 47 0.199 0.921 0.511 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -0.340 1.849 1.931 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -1.455 0.713 1.134 1.00 0.00 H new ATOM 702 N SER A 48 -5.568 3.890 1.108 1.00 0.00 N ATOM 703 CA SER A 48 -6.611 4.542 1.881 1.00 0.00 C ATOM 704 C SER A 48 -7.660 3.516 2.315 1.00 0.00 C ATOM 705 O SER A 48 -8.038 3.466 3.485 1.00 0.00 O ATOM 706 CB SER A 48 -7.269 5.667 1.079 1.00 0.00 C ATOM 707 OG SER A 48 -8.634 5.855 1.444 1.00 0.00 O ATOM 0 H SER A 48 -5.595 4.082 0.107 1.00 0.00 H new ATOM 0 HA SER A 48 -6.155 4.983 2.767 1.00 0.00 H new ATOM 0 HB2 SER A 48 -6.720 6.595 1.238 1.00 0.00 H new ATOM 0 HB3 SER A 48 -7.206 5.438 0.015 1.00 0.00 H new ATOM 0 HG SER A 48 -9.018 6.582 0.911 1.00 0.00 H new ATOM 713 N GLN A 49 -8.101 2.723 1.350 1.00 0.00 N ATOM 714 CA GLN A 49 -9.098 1.701 1.618 1.00 0.00 C ATOM 715 C GLN A 49 -8.471 0.535 2.384 1.00 0.00 C ATOM 716 O GLN A 49 -9.111 -0.058 3.251 1.00 0.00 O ATOM 717 CB GLN A 49 -9.750 1.217 0.320 1.00 0.00 C ATOM 718 CG GLN A 49 -8.929 0.096 -0.320 1.00 0.00 C ATOM 719 CD GLN A 49 -9.593 -0.405 -1.604 1.00 0.00 C ATOM 720 OE1 GLN A 49 -10.657 0.043 -1.999 1.00 0.00 O ATOM 721 NE2 GLN A 49 -8.908 -1.356 -2.232 1.00 0.00 N ATOM 0 H GLN A 49 -7.786 2.768 0.381 1.00 0.00 H new ATOM 0 HA GLN A 49 -9.880 2.139 2.238 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -10.759 0.861 0.526 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -9.842 2.049 -0.378 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -7.925 0.457 -0.543 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -8.822 -0.729 0.384 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -8.023 -1.686 -1.847 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -9.267 -1.755 -3.099 1.00 0.00 H new ATOM 730 N GLU A 50 -7.227 0.242 2.038 1.00 0.00 N ATOM 731 CA GLU A 50 -6.506 -0.843 2.683 1.00 0.00 C ATOM 732 C GLU A 50 -6.287 -0.527 4.164 1.00 0.00 C ATOM 733 O GLU A 50 -6.581 -1.351 5.028 1.00 0.00 O ATOM 734 CB GLU A 50 -5.176 -1.113 1.977 1.00 0.00 C ATOM 735 CG GLU A 50 -5.344 -2.159 0.873 1.00 0.00 C ATOM 736 CD GLU A 50 -5.171 -3.575 1.428 1.00 0.00 C ATOM 737 OE1 GLU A 50 -4.015 -3.917 1.758 1.00 0.00 O ATOM 738 OE2 GLU A 50 -6.198 -4.282 1.509 1.00 0.00 O ATOM 0 H GLU A 50 -6.699 0.737 1.319 1.00 0.00 H new ATOM 0 HA GLU A 50 -7.108 -1.748 2.610 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -4.792 -0.187 1.550 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -4.439 -1.459 2.702 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -6.331 -2.060 0.420 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -4.612 -1.982 0.085 1.00 0.00 H new ATOM 745 N SER A 51 -5.771 0.668 4.411 1.00 0.00 N ATOM 746 CA SER A 51 -5.508 1.102 5.772 1.00 0.00 C ATOM 747 C SER A 51 -6.679 0.718 6.679 1.00 0.00 C ATOM 748 O SER A 51 -6.538 -0.139 7.551 1.00 0.00 O ATOM 749 CB SER A 51 -5.265 2.612 5.832 1.00 0.00 C ATOM 750 OG SER A 51 -5.469 3.135 7.141 1.00 0.00 O ATOM 0 H SER A 51 -5.528 1.349 3.692 1.00 0.00 H new ATOM 0 HA SER A 51 -4.605 0.601 6.122 1.00 0.00 H new ATOM 0 HB2 SER A 51 -4.246 2.828 5.510 1.00 0.00 H new ATOM 0 HB3 SER A 51 -5.933 3.115 5.133 1.00 0.00 H new ATOM 0 HG SER A 51 -5.302 4.101 7.137 1.00 0.00 H new ATOM 756 N THR A 52 -7.808 1.370 6.444 1.00 0.00 N ATOM 757 CA THR A 52 -9.002 1.106 7.229 1.00 0.00 C ATOM 758 C THR A 52 -9.271 -0.398 7.302 1.00 0.00 C ATOM 759 O THR A 52 -9.921 -0.872 8.233 1.00 0.00 O ATOM 760 CB THR A 52 -10.156 1.901 6.615 1.00 0.00 C ATOM 761 OG1 THR A 52 -9.829 3.259 6.893 1.00 0.00 O ATOM 762 CG2 THR A 52 -11.478 1.677 7.351 1.00 0.00 C ATOM 0 H THR A 52 -7.921 2.081 5.721 1.00 0.00 H new ATOM 0 HA THR A 52 -8.877 1.432 8.262 1.00 0.00 H new ATOM 0 HB THR A 52 -10.272 1.622 5.568 1.00 0.00 H new ATOM 0 HG1 THR A 52 -10.525 3.844 6.528 1.00 0.00 H new ATOM 0 HG21 THR A 52 -12.263 2.264 6.875 1.00 0.00 H new ATOM 0 HG22 THR A 52 -11.741 0.620 7.313 1.00 0.00 H new ATOM 0 HG23 THR A 52 -11.373 1.987 8.391 1.00 0.00 H new ATOM 770 N ARG A 53 -8.758 -1.108 6.307 1.00 0.00 N ATOM 771 CA ARG A 53 -8.934 -2.549 6.247 1.00 0.00 C ATOM 772 C ARG A 53 -8.122 -3.230 7.351 1.00 0.00 C ATOM 773 O ARG A 53 -8.560 -4.227 7.923 1.00 0.00 O ATOM 774 CB ARG A 53 -8.499 -3.101 4.888 1.00 0.00 C ATOM 775 CG ARG A 53 -9.516 -4.113 4.357 1.00 0.00 C ATOM 776 CD ARG A 53 -9.711 -5.264 5.345 1.00 0.00 C ATOM 777 NE ARG A 53 -10.579 -6.303 4.747 1.00 0.00 N ATOM 778 CZ ARG A 53 -10.794 -7.508 5.292 1.00 0.00 C ATOM 779 NH1 ARG A 53 -10.204 -7.834 6.450 1.00 0.00 N ATOM 780 NH2 ARG A 53 -11.597 -8.388 4.678 1.00 0.00 N ATOM 0 H ARG A 53 -8.220 -0.712 5.536 1.00 0.00 H new ATOM 0 HA ARG A 53 -9.994 -2.760 6.389 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -8.390 -2.282 4.177 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -7.522 -3.576 4.980 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -10.470 -3.616 4.179 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -9.177 -4.505 3.398 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -8.745 -5.694 5.610 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -10.158 -4.891 6.267 1.00 0.00 H new ATOM 0 HE ARG A 53 -11.043 -6.088 3.864 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -9.591 -7.165 6.916 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -10.367 -8.751 6.865 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -12.045 -8.141 3.796 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -11.760 -9.305 5.093 1.00 0.00 H new ATOM 794 N TYR A 54 -6.954 -2.664 7.616 1.00 0.00 N ATOM 795 CA TYR A 54 -6.077 -3.204 8.641 1.00 0.00 C ATOM 796 C TYR A 54 -6.370 -2.571 10.003 1.00 0.00 C ATOM 797 O TYR A 54 -5.970 -3.103 11.037 1.00 0.00 O ATOM 798 CB TYR A 54 -4.654 -2.835 8.216 1.00 0.00 C ATOM 799 CG TYR A 54 -4.098 -3.702 7.085 1.00 0.00 C ATOM 800 CD1 TYR A 54 -4.775 -3.790 5.885 1.00 0.00 C ATOM 801 CD2 TYR A 54 -2.919 -4.397 7.264 1.00 0.00 C ATOM 802 CE1 TYR A 54 -4.251 -4.606 4.821 1.00 0.00 C ATOM 803 CE2 TYR A 54 -2.395 -5.213 6.200 1.00 0.00 C ATOM 804 CZ TYR A 54 -3.087 -5.278 5.031 1.00 0.00 C ATOM 805 OH TYR A 54 -2.593 -6.049 4.026 1.00 0.00 O ATOM 0 H TYR A 54 -6.595 -1.837 7.139 1.00 0.00 H new ATOM 0 HA TYR A 54 -6.218 -4.280 8.739 1.00 0.00 H new ATOM 0 HB2 TYR A 54 -4.639 -1.792 7.901 1.00 0.00 H new ATOM 0 HB3 TYR A 54 -3.995 -2.917 9.080 1.00 0.00 H new ATOM 0 HD1 TYR A 54 -5.698 -3.247 5.744 1.00 0.00 H new ATOM 0 HD2 TYR A 54 -2.389 -4.329 8.203 1.00 0.00 H new ATOM 0 HE1 TYR A 54 -4.770 -4.683 3.877 1.00 0.00 H new ATOM 0 HE2 TYR A 54 -1.473 -5.761 6.327 1.00 0.00 H new ATOM 0 HH TYR A 54 -1.756 -6.469 4.317 1.00 0.00 H new