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 -110:sc= -5.5! USER MOD Set 1.2: A 36 ASN : amide:sc= -0.226 K(o=-9.7,f=-7.8) USER MOD Set 1.3: A 43 CYS SG : rot 110:sc= -3.98! USER MOD Single : A 8 GLN : amide:sc= -0.0108 X(o=-0.011,f=0) USER MOD Single : A 12 GLN : amide:sc=-0.00587 X(o=-0.0059,f=0) USER MOD Single : A 15 HIS : no HD1:sc= -0.456 X(o=-0.46,f=-0.05) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ -179:sc= 1.04 (180deg=1.03) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 33 MET CE :methyl 146:sc= -0.788 (180deg=-3.83!) USER MOD Single : A 35 GLN : amide:sc= -0.146 K(o=-0.15,f=-0.91) USER MOD Single : A 37 ASN : amide:sc= -0.142 K(o=-0.14,f=-1.5!) USER MOD Single : A 38 ASN : amide:sc= -1.03 X(o=-1,f=-0.62) USER MOD Single : A 39 ASN : amide:sc= -0.369 X(o=-0.37,f=-0.092) USER MOD Single : A 44 CYS SG : rot 180:sc= 0 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 51 SER OG : rot 91:sc= 0.00598 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 10.271 -2.826 -11.605 1.00 0.00 N ATOM 67 CA GLN A 8 10.702 -2.991 -10.228 1.00 0.00 C ATOM 68 C GLN A 8 10.064 -1.921 -9.340 1.00 0.00 C ATOM 69 O GLN A 8 9.714 -0.842 -9.816 1.00 0.00 O ATOM 70 CB GLN A 8 12.228 -2.953 -10.123 1.00 0.00 C ATOM 71 CG GLN A 8 12.838 -4.302 -10.507 1.00 0.00 C ATOM 72 CD GLN A 8 14.264 -4.433 -9.966 1.00 0.00 C ATOM 73 OE1 GLN A 8 15.167 -3.703 -10.340 1.00 0.00 O ATOM 74 NE2 GLN A 8 14.414 -5.401 -9.067 1.00 0.00 N ATOM 0 HA GLN A 8 10.371 -3.969 -9.879 1.00 0.00 H new ATOM 0 HB2 GLN A 8 12.622 -2.173 -10.775 1.00 0.00 H new ATOM 0 HB3 GLN A 8 12.520 -2.695 -9.105 1.00 0.00 H new ATOM 0 HG2 GLN A 8 12.220 -5.110 -10.114 1.00 0.00 H new ATOM 0 HG3 GLN A 8 12.846 -4.406 -11.592 1.00 0.00 H new ATOM 0 HE21 GLN A 8 13.615 -5.976 -8.799 1.00 0.00 H new ATOM 0 HE22 GLN A 8 15.328 -5.569 -8.646 1.00 0.00 H new ATOM 83 N ILE A 9 9.933 -2.257 -8.065 1.00 0.00 N ATOM 84 CA ILE A 9 9.343 -1.338 -7.106 1.00 0.00 C ATOM 85 C ILE A 9 9.923 0.061 -7.324 1.00 0.00 C ATOM 86 O ILE A 9 11.080 0.203 -7.716 1.00 0.00 O ATOM 87 CB ILE A 9 9.522 -1.863 -5.680 1.00 0.00 C ATOM 88 CG1 ILE A 9 8.422 -2.863 -5.322 1.00 0.00 C ATOM 89 CG2 ILE A 9 9.599 -0.711 -4.677 1.00 0.00 C ATOM 90 CD1 ILE A 9 7.081 -2.154 -5.119 1.00 0.00 C ATOM 0 H ILE A 9 10.225 -3.153 -7.674 1.00 0.00 H new ATOM 0 HA ILE A 9 8.267 -1.265 -7.261 1.00 0.00 H new ATOM 0 HB ILE A 9 10.471 -2.397 -5.629 1.00 0.00 H new ATOM 0 HG12 ILE A 9 8.329 -3.605 -6.115 1.00 0.00 H new ATOM 0 HG13 ILE A 9 8.695 -3.399 -4.413 1.00 0.00 H new ATOM 0 HG21 ILE A 9 9.726 -1.112 -3.671 1.00 0.00 H new ATOM 0 HG22 ILE A 9 10.447 -0.071 -4.922 1.00 0.00 H new ATOM 0 HG23 ILE A 9 8.679 -0.128 -4.721 1.00 0.00 H new ATOM 0 HD11 ILE A 9 6.316 -2.888 -4.865 1.00 0.00 H new ATOM 0 HD12 ILE A 9 7.171 -1.430 -4.310 1.00 0.00 H new ATOM 0 HD13 ILE A 9 6.799 -1.639 -6.037 1.00 0.00 H new ATOM 102 N ASP A 10 9.093 1.059 -7.059 1.00 0.00 N ATOM 103 CA ASP A 10 9.509 2.442 -7.221 1.00 0.00 C ATOM 104 C ASP A 10 9.537 3.125 -5.852 1.00 0.00 C ATOM 105 O ASP A 10 8.501 3.552 -5.346 1.00 0.00 O ATOM 106 CB ASP A 10 8.532 3.210 -8.113 1.00 0.00 C ATOM 107 CG ASP A 10 8.910 4.669 -8.380 1.00 0.00 C ATOM 108 OD1 ASP A 10 9.566 5.257 -7.492 1.00 0.00 O ATOM 109 OD2 ASP A 10 8.536 5.162 -9.465 1.00 0.00 O ATOM 0 H ASP A 10 8.134 0.938 -6.733 1.00 0.00 H new ATOM 0 HA ASP A 10 10.497 2.446 -7.682 1.00 0.00 H new ATOM 0 HB2 ASP A 10 8.450 2.691 -9.068 1.00 0.00 H new ATOM 0 HB3 ASP A 10 7.545 3.185 -7.651 1.00 0.00 H new ATOM 114 N PHE A 11 10.735 3.207 -5.292 1.00 0.00 N ATOM 115 CA PHE A 11 10.912 3.831 -3.991 1.00 0.00 C ATOM 116 C PHE A 11 10.425 5.281 -4.008 1.00 0.00 C ATOM 117 O PHE A 11 9.684 5.701 -3.120 1.00 0.00 O ATOM 118 CB PHE A 11 12.411 3.813 -3.687 1.00 0.00 C ATOM 119 CG PHE A 11 12.894 2.526 -3.015 1.00 0.00 C ATOM 120 CD1 PHE A 11 12.156 1.388 -3.115 1.00 0.00 C ATOM 121 CD2 PHE A 11 14.062 2.520 -2.317 1.00 0.00 C ATOM 122 CE1 PHE A 11 12.605 0.193 -2.492 1.00 0.00 C ATOM 123 CE2 PHE A 11 14.510 1.325 -1.693 1.00 0.00 C ATOM 124 CZ PHE A 11 13.772 0.187 -1.794 1.00 0.00 C ATOM 0 H PHE A 11 11.593 2.852 -5.715 1.00 0.00 H new ATOM 0 HA PHE A 11 10.337 3.291 -3.238 1.00 0.00 H new ATOM 0 HB2 PHE A 11 12.962 3.954 -4.617 1.00 0.00 H new ATOM 0 HB3 PHE A 11 12.651 4.659 -3.043 1.00 0.00 H new ATOM 0 HD1 PHE A 11 11.228 1.393 -3.668 1.00 0.00 H new ATOM 0 HD2 PHE A 11 14.648 3.423 -2.237 1.00 0.00 H new ATOM 0 HE1 PHE A 11 12.019 -0.711 -2.573 1.00 0.00 H new ATOM 0 HE2 PHE A 11 15.437 1.320 -1.138 1.00 0.00 H new ATOM 0 HZ PHE A 11 14.113 -0.721 -1.320 1.00 0.00 H new ATOM 134 N GLN A 12 10.859 6.006 -5.028 1.00 0.00 N ATOM 135 CA GLN A 12 10.476 7.400 -5.172 1.00 0.00 C ATOM 136 C GLN A 12 8.957 7.547 -5.063 1.00 0.00 C ATOM 137 O GLN A 12 8.464 8.517 -4.489 1.00 0.00 O ATOM 138 CB GLN A 12 10.989 7.976 -6.494 1.00 0.00 C ATOM 139 CG GLN A 12 10.980 9.505 -6.466 1.00 0.00 C ATOM 140 CD GLN A 12 11.481 10.081 -7.792 1.00 0.00 C ATOM 141 OE1 GLN A 12 10.836 9.985 -8.823 1.00 0.00 O ATOM 142 NE2 GLN A 12 12.664 10.682 -7.709 1.00 0.00 N ATOM 0 H GLN A 12 11.472 5.654 -5.763 1.00 0.00 H new ATOM 0 HA GLN A 12 10.936 7.968 -4.363 1.00 0.00 H new ATOM 0 HB2 GLN A 12 12.001 7.618 -6.682 1.00 0.00 H new ATOM 0 HB3 GLN A 12 10.367 7.620 -7.315 1.00 0.00 H new ATOM 0 HG2 GLN A 12 9.969 9.863 -6.269 1.00 0.00 H new ATOM 0 HG3 GLN A 12 11.609 9.861 -5.650 1.00 0.00 H new ATOM 0 HE21 GLN A 12 13.151 10.727 -6.814 1.00 0.00 H new ATOM 0 HE22 GLN A 12 13.084 11.098 -8.540 1.00 0.00 H new ATOM 151 N VAL A 13 8.258 6.571 -5.622 1.00 0.00 N ATOM 152 CA VAL A 13 6.806 6.580 -5.594 1.00 0.00 C ATOM 153 C VAL A 13 6.323 6.111 -4.220 1.00 0.00 C ATOM 154 O VAL A 13 5.306 6.589 -3.719 1.00 0.00 O ATOM 155 CB VAL A 13 6.255 5.731 -6.742 1.00 0.00 C ATOM 156 CG1 VAL A 13 4.755 5.483 -6.570 1.00 0.00 C ATOM 157 CG2 VAL A 13 6.552 6.381 -8.095 1.00 0.00 C ATOM 0 H VAL A 13 8.670 5.768 -6.097 1.00 0.00 H new ATOM 0 HA VAL A 13 6.428 7.591 -5.744 1.00 0.00 H new ATOM 0 HB VAL A 13 6.759 4.765 -6.716 1.00 0.00 H new ATOM 0 HG11 VAL A 13 4.389 4.877 -7.399 1.00 0.00 H new ATOM 0 HG12 VAL A 13 4.578 4.958 -5.631 1.00 0.00 H new ATOM 0 HG13 VAL A 13 4.228 6.437 -6.557 1.00 0.00 H new ATOM 0 HG21 VAL A 13 6.150 5.758 -8.894 1.00 0.00 H new ATOM 0 HG22 VAL A 13 6.088 7.366 -8.135 1.00 0.00 H new ATOM 0 HG23 VAL A 13 7.630 6.482 -8.221 1.00 0.00 H new ATOM 167 N LEU A 14 7.076 5.182 -3.649 1.00 0.00 N ATOM 168 CA LEU A 14 6.738 4.643 -2.343 1.00 0.00 C ATOM 169 C LEU A 14 6.879 5.744 -1.290 1.00 0.00 C ATOM 170 O LEU A 14 5.934 6.035 -0.559 1.00 0.00 O ATOM 171 CB LEU A 14 7.573 3.396 -2.045 1.00 0.00 C ATOM 172 CG LEU A 14 8.119 3.280 -0.620 1.00 0.00 C ATOM 173 CD1 LEU A 14 7.047 2.756 0.337 1.00 0.00 C ATOM 174 CD2 LEU A 14 9.386 2.422 -0.587 1.00 0.00 C ATOM 0 H LEU A 14 7.919 4.789 -4.067 1.00 0.00 H new ATOM 0 HA LEU A 14 5.699 4.314 -2.324 1.00 0.00 H new ATOM 0 HB2 LEU A 14 6.963 2.517 -2.252 1.00 0.00 H new ATOM 0 HB3 LEU A 14 8.414 3.372 -2.738 1.00 0.00 H new ATOM 0 HG LEU A 14 8.396 4.277 -0.278 1.00 0.00 H new ATOM 0 HD11 LEU A 14 7.461 2.683 1.343 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.199 3.440 0.343 1.00 0.00 H new ATOM 0 HD13 LEU A 14 6.716 1.771 0.009 1.00 0.00 H new ATOM 0 HD21 LEU A 14 9.754 2.355 0.437 1.00 0.00 H new ATOM 0 HD22 LEU A 14 9.158 1.422 -0.956 1.00 0.00 H new ATOM 0 HD23 LEU A 14 10.150 2.877 -1.218 1.00 0.00 H new ATOM 186 N HIS A 15 8.068 6.327 -1.246 1.00 0.00 N ATOM 187 CA HIS A 15 8.346 7.390 -0.295 1.00 0.00 C ATOM 188 C HIS A 15 7.147 8.337 -0.218 1.00 0.00 C ATOM 189 O HIS A 15 6.578 8.539 0.854 1.00 0.00 O ATOM 190 CB HIS A 15 9.648 8.110 -0.650 1.00 0.00 C ATOM 191 CG HIS A 15 10.109 9.097 0.397 1.00 0.00 C ATOM 192 ND1 HIS A 15 11.326 9.752 0.324 1.00 0.00 N ATOM 193 CD2 HIS A 15 9.504 9.533 1.539 1.00 0.00 C ATOM 194 CE1 HIS A 15 11.438 10.544 1.381 1.00 0.00 C ATOM 195 NE2 HIS A 15 10.308 10.406 2.133 1.00 0.00 N ATOM 0 H HIS A 15 8.850 6.083 -1.854 1.00 0.00 H new ATOM 0 HA HIS A 15 8.493 6.965 0.698 1.00 0.00 H new ATOM 0 HB2 HIS A 15 10.431 7.368 -0.805 1.00 0.00 H new ATOM 0 HB3 HIS A 15 9.515 8.635 -1.596 1.00 0.00 H new ATOM 0 HD2 HIS A 15 8.535 9.221 1.899 1.00 0.00 H new ATOM 0 HE1 HIS A 15 12.277 11.186 1.607 1.00 0.00 H new ATOM 0 HE2 HIS A 15 10.113 10.893 3.008 1.00 0.00 H new ATOM 203 N ASP A 16 6.798 8.892 -1.369 1.00 0.00 N ATOM 204 CA ASP A 16 5.676 9.813 -1.447 1.00 0.00 C ATOM 205 C ASP A 16 4.485 9.224 -0.688 1.00 0.00 C ATOM 206 O ASP A 16 3.762 9.945 -0.003 1.00 0.00 O ATOM 207 CB ASP A 16 5.248 10.039 -2.898 1.00 0.00 C ATOM 208 CG ASP A 16 4.392 11.285 -3.133 1.00 0.00 C ATOM 209 OD1 ASP A 16 3.198 11.231 -2.765 1.00 0.00 O ATOM 210 OD2 ASP A 16 4.950 12.262 -3.676 1.00 0.00 O ATOM 0 H ASP A 16 7.272 8.722 -2.256 1.00 0.00 H new ATOM 0 HA ASP A 16 5.988 10.762 -1.012 1.00 0.00 H new ATOM 0 HB2 ASP A 16 6.142 10.108 -3.518 1.00 0.00 H new ATOM 0 HB3 ASP A 16 4.692 9.165 -3.237 1.00 0.00 H new ATOM 215 N LEU A 17 4.317 7.918 -0.837 1.00 0.00 N ATOM 216 CA LEU A 17 3.226 7.223 -0.175 1.00 0.00 C ATOM 217 C LEU A 17 3.552 7.071 1.312 1.00 0.00 C ATOM 218 O LEU A 17 2.728 7.389 2.168 1.00 0.00 O ATOM 219 CB LEU A 17 2.930 5.897 -0.878 1.00 0.00 C ATOM 220 CG LEU A 17 2.553 5.993 -2.358 1.00 0.00 C ATOM 221 CD1 LEU A 17 2.763 4.652 -3.065 1.00 0.00 C ATOM 222 CD2 LEU A 17 1.124 6.512 -2.528 1.00 0.00 C ATOM 0 H LEU A 17 4.918 7.323 -1.407 1.00 0.00 H new ATOM 0 HA LEU A 17 2.307 7.805 -0.243 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.807 5.257 -0.788 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.117 5.401 -0.348 1.00 0.00 H new ATOM 0 HG LEU A 17 3.216 6.716 -2.833 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.488 4.747 -4.115 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.811 4.361 -2.989 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.140 3.891 -2.594 1.00 0.00 H new ATOM 0 HD21 LEU A 17 0.882 6.570 -3.589 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.429 5.833 -2.034 1.00 0.00 H new ATOM 0 HD23 LEU A 17 1.041 7.503 -2.082 1.00 0.00 H new ATOM 234 N ARG A 18 4.756 6.584 1.575 1.00 0.00 N ATOM 235 CA ARG A 18 5.201 6.386 2.944 1.00 0.00 C ATOM 236 C ARG A 18 4.725 7.540 3.829 1.00 0.00 C ATOM 237 O ARG A 18 4.246 7.317 4.940 1.00 0.00 O ATOM 238 CB ARG A 18 6.726 6.291 3.018 1.00 0.00 C ATOM 239 CG ARG A 18 7.226 4.986 2.394 1.00 0.00 C ATOM 240 CD ARG A 18 8.043 4.174 3.402 1.00 0.00 C ATOM 241 NE ARG A 18 9.152 3.480 2.711 1.00 0.00 N ATOM 242 CZ ARG A 18 10.039 2.685 3.325 1.00 0.00 C ATOM 243 NH1 ARG A 18 9.952 2.480 4.646 1.00 0.00 N ATOM 244 NH2 ARG A 18 11.013 2.096 2.618 1.00 0.00 N ATOM 0 H ARG A 18 5.437 6.321 0.863 1.00 0.00 H new ATOM 0 HA ARG A 18 4.772 5.450 3.301 1.00 0.00 H new ATOM 0 HB2 ARG A 18 7.172 7.140 2.500 1.00 0.00 H new ATOM 0 HB3 ARG A 18 7.047 6.347 4.058 1.00 0.00 H new ATOM 0 HG2 ARG A 18 6.378 4.395 2.048 1.00 0.00 H new ATOM 0 HG3 ARG A 18 7.837 5.208 1.519 1.00 0.00 H new ATOM 0 HD2 ARG A 18 8.440 4.832 4.175 1.00 0.00 H new ATOM 0 HD3 ARG A 18 7.402 3.447 3.901 1.00 0.00 H new ATOM 0 HE ARG A 18 9.247 3.615 1.704 1.00 0.00 H new ATOM 0 HH11 ARG A 18 9.211 2.929 5.184 1.00 0.00 H new ATOM 0 HH12 ARG A 18 10.627 1.875 5.114 1.00 0.00 H new ATOM 0 HH21 ARG A 18 11.079 2.253 1.612 1.00 0.00 H new ATOM 0 HH22 ARG A 18 11.688 1.491 3.086 1.00 0.00 H new ATOM 258 N GLN A 19 4.873 8.747 3.303 1.00 0.00 N ATOM 259 CA GLN A 19 4.464 9.936 4.032 1.00 0.00 C ATOM 260 C GLN A 19 2.952 9.921 4.265 1.00 0.00 C ATOM 261 O GLN A 19 2.489 10.188 5.373 1.00 0.00 O ATOM 262 CB GLN A 19 4.893 11.205 3.295 1.00 0.00 C ATOM 263 CG GLN A 19 6.377 11.498 3.524 1.00 0.00 C ATOM 264 CD GLN A 19 6.564 12.780 4.337 1.00 0.00 C ATOM 265 OE1 GLN A 19 6.882 12.758 5.515 1.00 0.00 O ATOM 266 NE2 GLN A 19 6.350 13.896 3.645 1.00 0.00 N ATOM 0 H GLN A 19 5.270 8.927 2.381 1.00 0.00 H new ATOM 0 HA GLN A 19 4.961 9.934 5.002 1.00 0.00 H new ATOM 0 HB2 GLN A 19 4.702 11.092 2.228 1.00 0.00 H new ATOM 0 HB3 GLN A 19 4.295 12.049 3.639 1.00 0.00 H new ATOM 0 HG2 GLN A 19 6.840 10.661 4.047 1.00 0.00 H new ATOM 0 HG3 GLN A 19 6.885 11.595 2.564 1.00 0.00 H new ATOM 0 HE21 GLN A 19 6.086 13.843 2.661 1.00 0.00 H new ATOM 0 HE22 GLN A 19 6.450 14.804 4.098 1.00 0.00 H new ATOM 275 N LYS A 20 2.225 9.606 3.204 1.00 0.00 N ATOM 276 CA LYS A 20 0.775 9.554 3.279 1.00 0.00 C ATOM 277 C LYS A 20 0.357 8.388 4.178 1.00 0.00 C ATOM 278 O LYS A 20 -0.589 8.507 4.954 1.00 0.00 O ATOM 279 CB LYS A 20 0.167 9.497 1.876 1.00 0.00 C ATOM 280 CG LYS A 20 0.399 10.809 1.124 1.00 0.00 C ATOM 281 CD LYS A 20 0.076 10.653 -0.363 1.00 0.00 C ATOM 282 CE LYS A 20 -0.049 12.018 -1.043 1.00 0.00 C ATOM 283 NZ LYS A 20 1.281 12.653 -1.180 1.00 0.00 N ATOM 0 H LYS A 20 2.613 9.384 2.287 1.00 0.00 H new ATOM 0 HA LYS A 20 0.384 10.464 3.734 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.608 8.671 1.318 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.902 9.299 1.947 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.223 11.594 1.554 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.436 11.122 1.244 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.858 10.071 -0.850 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.855 10.098 -0.480 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.505 11.901 -2.026 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.708 12.662 -0.460 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.176 13.586 -1.628 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.710 12.767 -0.239 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.893 12.053 -1.769 1.00 0.00 H new ATOM 297 N PHE A 21 1.084 7.288 4.043 1.00 0.00 N ATOM 298 CA PHE A 21 0.800 6.102 4.833 1.00 0.00 C ATOM 299 C PHE A 21 2.055 5.617 5.562 1.00 0.00 C ATOM 300 O PHE A 21 2.618 4.580 5.214 1.00 0.00 O ATOM 301 CB PHE A 21 0.339 5.016 3.859 1.00 0.00 C ATOM 302 CG PHE A 21 -0.803 5.450 2.938 1.00 0.00 C ATOM 303 CD1 PHE A 21 -2.095 5.286 3.332 1.00 0.00 C ATOM 304 CD2 PHE A 21 -0.527 6.001 1.726 1.00 0.00 C ATOM 305 CE1 PHE A 21 -3.155 5.689 2.477 1.00 0.00 C ATOM 306 CE2 PHE A 21 -1.587 6.405 0.871 1.00 0.00 C ATOM 307 CZ PHE A 21 -2.878 6.240 1.265 1.00 0.00 C ATOM 0 H PHE A 21 1.869 7.193 3.398 1.00 0.00 H new ATOM 0 HA PHE A 21 0.040 6.326 5.582 1.00 0.00 H new ATOM 0 HB2 PHE A 21 1.187 4.706 3.248 1.00 0.00 H new ATOM 0 HB3 PHE A 21 0.021 4.143 4.429 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -2.314 4.849 4.295 1.00 0.00 H new ATOM 0 HD2 PHE A 21 0.498 6.132 1.413 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -4.181 5.558 2.789 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -1.368 6.843 -0.092 1.00 0.00 H new ATOM 0 HZ PHE A 21 -3.684 6.547 0.615 1.00 0.00 H new ATOM 317 N PRO A 22 2.467 6.411 6.587 1.00 0.00 N ATOM 318 CA PRO A 22 3.644 6.072 7.369 1.00 0.00 C ATOM 319 C PRO A 22 3.350 4.921 8.332 1.00 0.00 C ATOM 320 O PRO A 22 4.198 4.056 8.549 1.00 0.00 O ATOM 321 CB PRO A 22 4.027 7.360 8.081 1.00 0.00 C ATOM 322 CG PRO A 22 2.790 8.242 8.039 1.00 0.00 C ATOM 323 CD PRO A 22 1.825 7.646 7.028 1.00 0.00 C ATOM 0 HA PRO A 22 4.469 5.712 6.754 1.00 0.00 H new ATOM 0 HB2 PRO A 22 4.331 7.163 9.109 1.00 0.00 H new ATOM 0 HB3 PRO A 22 4.869 7.844 7.587 1.00 0.00 H new ATOM 0 HG2 PRO A 22 2.326 8.295 9.024 1.00 0.00 H new ATOM 0 HG3 PRO A 22 3.057 9.260 7.757 1.00 0.00 H new ATOM 0 HD2 PRO A 22 0.852 7.448 7.478 1.00 0.00 H new ATOM 0 HD3 PRO A 22 1.657 8.325 6.192 1.00 0.00 H new ATOM 331 N GLU A 23 2.147 4.947 8.885 1.00 0.00 N ATOM 332 CA GLU A 23 1.731 3.916 9.821 1.00 0.00 C ATOM 333 C GLU A 23 1.633 2.564 9.112 1.00 0.00 C ATOM 334 O GLU A 23 1.924 1.526 9.704 1.00 0.00 O ATOM 335 CB GLU A 23 0.403 4.283 10.487 1.00 0.00 C ATOM 336 CG GLU A 23 -0.674 4.574 9.440 1.00 0.00 C ATOM 337 CD GLU A 23 -2.074 4.354 10.017 1.00 0.00 C ATOM 338 OE1 GLU A 23 -2.347 4.947 11.083 1.00 0.00 O ATOM 339 OE2 GLU A 23 -2.838 3.598 9.379 1.00 0.00 O ATOM 0 H GLU A 23 1.446 5.666 8.703 1.00 0.00 H new ATOM 0 HA GLU A 23 2.484 3.840 10.605 1.00 0.00 H new ATOM 0 HB2 GLU A 23 0.077 3.466 11.131 1.00 0.00 H new ATOM 0 HB3 GLU A 23 0.541 5.156 11.124 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -0.578 5.602 9.091 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -0.528 3.928 8.574 1.00 0.00 H new ATOM 346 N VAL A 24 1.221 2.620 7.854 1.00 0.00 N ATOM 347 CA VAL A 24 1.081 1.412 7.057 1.00 0.00 C ATOM 348 C VAL A 24 2.457 0.772 6.864 1.00 0.00 C ATOM 349 O VAL A 24 3.455 1.473 6.706 1.00 0.00 O ATOM 350 CB VAL A 24 0.380 1.735 5.736 1.00 0.00 C ATOM 351 CG1 VAL A 24 0.384 0.523 4.803 1.00 0.00 C ATOM 352 CG2 VAL A 24 -1.045 2.236 5.979 1.00 0.00 C ATOM 0 H VAL A 24 0.979 3.483 7.367 1.00 0.00 H new ATOM 0 HA VAL A 24 0.454 0.684 7.572 1.00 0.00 H new ATOM 0 HB VAL A 24 0.937 2.535 5.248 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -0.120 0.779 3.871 1.00 0.00 H new ATOM 0 HG12 VAL A 24 1.412 0.231 4.590 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -0.137 -0.306 5.281 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -1.520 2.458 5.024 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -1.617 1.468 6.499 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -1.014 3.140 6.588 1.00 0.00 H new ATOM 362 N PRO A 25 2.465 -0.588 6.882 1.00 0.00 N ATOM 363 CA PRO A 25 3.702 -1.331 6.710 1.00 0.00 C ATOM 364 C PRO A 25 4.154 -1.313 5.249 1.00 0.00 C ATOM 365 O PRO A 25 3.504 -1.904 4.387 1.00 0.00 O ATOM 366 CB PRO A 25 3.395 -2.729 7.220 1.00 0.00 C ATOM 367 CG PRO A 25 1.880 -2.848 7.225 1.00 0.00 C ATOM 368 CD PRO A 25 1.302 -1.451 7.066 1.00 0.00 C ATOM 0 HA PRO A 25 4.535 -0.895 7.261 1.00 0.00 H new ATOM 0 HB2 PRO A 25 3.844 -3.486 6.577 1.00 0.00 H new ATOM 0 HB3 PRO A 25 3.802 -2.878 8.220 1.00 0.00 H new ATOM 0 HG2 PRO A 25 1.545 -3.494 6.414 1.00 0.00 H new ATOM 0 HG3 PRO A 25 1.536 -3.300 8.155 1.00 0.00 H new ATOM 0 HD2 PRO A 25 0.629 -1.396 6.211 1.00 0.00 H new ATOM 0 HD3 PRO A 25 0.726 -1.158 7.944 1.00 0.00 H new ATOM 376 N GLU A 26 5.264 -0.629 5.014 1.00 0.00 N ATOM 377 CA GLU A 26 5.811 -0.527 3.672 1.00 0.00 C ATOM 378 C GLU A 26 5.698 -1.871 2.949 1.00 0.00 C ATOM 379 O GLU A 26 5.131 -1.948 1.860 1.00 0.00 O ATOM 380 CB GLU A 26 7.262 -0.043 3.705 1.00 0.00 C ATOM 381 CG GLU A 26 7.823 0.107 2.290 1.00 0.00 C ATOM 382 CD GLU A 26 8.998 -0.845 2.062 1.00 0.00 C ATOM 383 OE1 GLU A 26 8.847 -2.031 2.427 1.00 0.00 O ATOM 384 OE2 GLU A 26 10.022 -0.366 1.529 1.00 0.00 O ATOM 0 H GLU A 26 5.800 -0.140 5.731 1.00 0.00 H new ATOM 0 HA GLU A 26 5.229 0.211 3.120 1.00 0.00 H new ATOM 0 HB2 GLU A 26 7.318 0.913 4.225 1.00 0.00 H new ATOM 0 HB3 GLU A 26 7.872 -0.749 4.269 1.00 0.00 H new ATOM 0 HG2 GLU A 26 7.039 -0.096 1.561 1.00 0.00 H new ATOM 0 HG3 GLU A 26 8.147 1.135 2.131 1.00 0.00 H new ATOM 391 N VAL A 27 6.247 -2.896 3.584 1.00 0.00 N ATOM 392 CA VAL A 27 6.215 -4.233 3.015 1.00 0.00 C ATOM 393 C VAL A 27 4.851 -4.473 2.364 1.00 0.00 C ATOM 394 O VAL A 27 4.774 -4.963 1.238 1.00 0.00 O ATOM 395 CB VAL A 27 6.554 -5.267 4.090 1.00 0.00 C ATOM 396 CG1 VAL A 27 6.038 -4.824 5.460 1.00 0.00 C ATOM 397 CG2 VAL A 27 6.005 -6.646 3.717 1.00 0.00 C ATOM 0 H VAL A 27 6.717 -2.828 4.487 1.00 0.00 H new ATOM 0 HA VAL A 27 6.970 -4.335 2.235 1.00 0.00 H new ATOM 0 HB VAL A 27 7.640 -5.343 4.150 1.00 0.00 H new ATOM 0 HG11 VAL A 27 6.293 -5.577 6.206 1.00 0.00 H new ATOM 0 HG12 VAL A 27 6.498 -3.874 5.732 1.00 0.00 H new ATOM 0 HG13 VAL A 27 4.955 -4.705 5.420 1.00 0.00 H new ATOM 0 HG21 VAL A 27 6.260 -7.362 4.498 1.00 0.00 H new ATOM 0 HG22 VAL A 27 4.921 -6.591 3.615 1.00 0.00 H new ATOM 0 HG23 VAL A 27 6.442 -6.968 2.772 1.00 0.00 H new ATOM 407 N VAL A 28 3.809 -4.116 3.099 1.00 0.00 N ATOM 408 CA VAL A 28 2.452 -4.286 2.608 1.00 0.00 C ATOM 409 C VAL A 28 2.215 -3.331 1.436 1.00 0.00 C ATOM 410 O VAL A 28 1.660 -3.725 0.412 1.00 0.00 O ATOM 411 CB VAL A 28 1.453 -4.091 3.750 1.00 0.00 C ATOM 412 CG1 VAL A 28 0.027 -3.951 3.213 1.00 0.00 C ATOM 413 CG2 VAL A 28 1.548 -5.234 4.763 1.00 0.00 C ATOM 0 H VAL A 28 3.877 -3.709 4.032 1.00 0.00 H new ATOM 0 HA VAL A 28 2.305 -5.300 2.236 1.00 0.00 H new ATOM 0 HB VAL A 28 1.709 -3.165 4.265 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -0.663 -3.814 4.045 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -0.029 -3.088 2.549 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -0.244 -4.851 2.662 1.00 0.00 H new ATOM 0 HG21 VAL A 28 0.827 -5.071 5.564 1.00 0.00 H new ATOM 0 HG22 VAL A 28 1.330 -6.179 4.266 1.00 0.00 H new ATOM 0 HG23 VAL A 28 2.554 -5.267 5.181 1.00 0.00 H new ATOM 423 N VAL A 29 2.647 -2.093 1.627 1.00 0.00 N ATOM 424 CA VAL A 29 2.489 -1.078 0.599 1.00 0.00 C ATOM 425 C VAL A 29 3.034 -1.612 -0.727 1.00 0.00 C ATOM 426 O VAL A 29 2.309 -1.679 -1.718 1.00 0.00 O ATOM 427 CB VAL A 29 3.161 0.224 1.041 1.00 0.00 C ATOM 428 CG1 VAL A 29 3.115 1.270 -0.074 1.00 0.00 C ATOM 429 CG2 VAL A 29 2.524 0.761 2.325 1.00 0.00 C ATOM 0 H VAL A 29 3.106 -1.770 2.478 1.00 0.00 H new ATOM 0 HA VAL A 29 1.434 -0.848 0.448 1.00 0.00 H new ATOM 0 HB VAL A 29 4.208 0.006 1.253 1.00 0.00 H new ATOM 0 HG11 VAL A 29 3.599 2.186 0.266 1.00 0.00 H new ATOM 0 HG12 VAL A 29 3.636 0.889 -0.952 1.00 0.00 H new ATOM 0 HG13 VAL A 29 2.077 1.482 -0.331 1.00 0.00 H new ATOM 0 HG21 VAL A 29 3.020 1.687 2.618 1.00 0.00 H new ATOM 0 HG22 VAL A 29 1.465 0.955 2.152 1.00 0.00 H new ATOM 0 HG23 VAL A 29 2.633 0.024 3.121 1.00 0.00 H new ATOM 439 N SER A 30 4.308 -1.978 -0.702 1.00 0.00 N ATOM 440 CA SER A 30 4.959 -2.504 -1.890 1.00 0.00 C ATOM 441 C SER A 30 3.999 -3.422 -2.649 1.00 0.00 C ATOM 442 O SER A 30 3.657 -3.153 -3.799 1.00 0.00 O ATOM 443 CB SER A 30 6.240 -3.257 -1.528 1.00 0.00 C ATOM 444 OG SER A 30 6.528 -4.297 -2.458 1.00 0.00 O ATOM 0 H SER A 30 4.906 -1.921 0.122 1.00 0.00 H new ATOM 0 HA SER A 30 5.232 -1.665 -2.531 1.00 0.00 H new ATOM 0 HB2 SER A 30 7.075 -2.557 -1.496 1.00 0.00 H new ATOM 0 HB3 SER A 30 6.141 -3.681 -0.529 1.00 0.00 H new ATOM 0 HG SER A 30 7.354 -4.753 -2.193 1.00 0.00 H new ATOM 450 N ARG A 31 3.592 -4.487 -1.974 1.00 0.00 N ATOM 451 CA ARG A 31 2.679 -5.447 -2.571 1.00 0.00 C ATOM 452 C ARG A 31 1.611 -4.723 -3.394 1.00 0.00 C ATOM 453 O ARG A 31 1.259 -5.164 -4.487 1.00 0.00 O ATOM 454 CB ARG A 31 1.996 -6.298 -1.498 1.00 0.00 C ATOM 455 CG ARG A 31 1.830 -7.744 -1.970 1.00 0.00 C ATOM 456 CD ARG A 31 0.941 -8.536 -1.008 1.00 0.00 C ATOM 457 NE ARG A 31 1.347 -9.959 -0.999 1.00 0.00 N ATOM 458 CZ ARG A 31 2.341 -10.452 -0.249 1.00 0.00 C ATOM 459 NH1 ARG A 31 3.038 -9.640 0.558 1.00 0.00 N ATOM 460 NH2 ARG A 31 2.640 -11.757 -0.305 1.00 0.00 N ATOM 0 H ARG A 31 3.878 -4.706 -1.020 1.00 0.00 H new ATOM 0 HA ARG A 31 3.262 -6.100 -3.220 1.00 0.00 H new ATOM 0 HB2 ARG A 31 2.585 -6.276 -0.581 1.00 0.00 H new ATOM 0 HB3 ARG A 31 1.020 -5.875 -1.260 1.00 0.00 H new ATOM 0 HG2 ARG A 31 1.393 -7.757 -2.969 1.00 0.00 H new ATOM 0 HG3 ARG A 31 2.807 -8.221 -2.044 1.00 0.00 H new ATOM 0 HD2 ARG A 31 1.018 -8.121 -0.003 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -0.103 -8.449 -1.309 1.00 0.00 H new ATOM 0 HE ARG A 31 0.838 -10.605 -1.602 1.00 0.00 H new ATOM 0 HH11 ARG A 31 2.811 -8.646 0.601 1.00 0.00 H new ATOM 0 HH12 ARG A 31 3.795 -10.016 1.129 1.00 0.00 H new ATOM 0 HH21 ARG A 31 2.110 -12.376 -0.919 1.00 0.00 H new ATOM 0 HH22 ARG A 31 3.397 -12.132 0.267 1.00 0.00 H new ATOM 474 N CYS A 32 1.125 -3.624 -2.836 1.00 0.00 N ATOM 475 CA CYS A 32 0.104 -2.834 -3.505 1.00 0.00 C ATOM 476 C CYS A 32 0.710 -2.249 -4.782 1.00 0.00 C ATOM 477 O CYS A 32 0.135 -2.379 -5.862 1.00 0.00 O ATOM 478 CB CYS A 32 -0.459 -1.746 -2.589 1.00 0.00 C ATOM 479 SG CYS A 32 -2.137 -1.269 -3.142 1.00 0.00 S ATOM 0 H CYS A 32 1.419 -3.262 -1.929 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.741 -3.471 -3.765 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.495 -2.107 -1.561 1.00 0.00 H new ATOM 0 HB3 CYS A 32 0.197 -0.876 -2.598 1.00 0.00 H new ATOM 0 HG CYS A 32 -2.105 -0.069 -3.640 1.00 0.00 H new ATOM 485 N MET A 33 1.862 -1.616 -4.617 1.00 0.00 N ATOM 486 CA MET A 33 2.551 -1.011 -5.743 1.00 0.00 C ATOM 487 C MET A 33 2.822 -2.043 -6.840 1.00 0.00 C ATOM 488 O MET A 33 2.419 -1.855 -7.987 1.00 0.00 O ATOM 489 CB MET A 33 3.876 -0.411 -5.268 1.00 0.00 C ATOM 490 CG MET A 33 3.638 0.711 -4.255 1.00 0.00 C ATOM 491 SD MET A 33 5.183 1.510 -3.855 1.00 0.00 S ATOM 492 CE MET A 33 5.611 2.177 -5.455 1.00 0.00 C ATOM 0 H MET A 33 2.335 -1.509 -3.720 1.00 0.00 H new ATOM 0 HA MET A 33 1.914 -0.229 -6.156 1.00 0.00 H new ATOM 0 HB2 MET A 33 4.491 -1.190 -4.816 1.00 0.00 H new ATOM 0 HB3 MET A 33 4.431 -0.023 -6.122 1.00 0.00 H new ATOM 0 HG2 MET A 33 2.938 1.439 -4.664 1.00 0.00 H new ATOM 0 HG3 MET A 33 3.184 0.306 -3.351 1.00 0.00 H new ATOM 0 HE1 MET A 33 6.128 3.128 -5.326 1.00 0.00 H new ATOM 0 HE2 MET A 33 6.263 1.477 -5.978 1.00 0.00 H new ATOM 0 HE3 MET A 33 4.704 2.333 -6.039 1.00 0.00 H new ATOM 502 N LEU A 34 3.503 -3.110 -6.449 1.00 0.00 N ATOM 503 CA LEU A 34 3.832 -4.172 -7.384 1.00 0.00 C ATOM 504 C LEU A 34 2.556 -4.642 -8.085 1.00 0.00 C ATOM 505 O LEU A 34 2.617 -5.231 -9.163 1.00 0.00 O ATOM 506 CB LEU A 34 4.593 -5.294 -6.675 1.00 0.00 C ATOM 507 CG LEU A 34 6.112 -5.132 -6.600 1.00 0.00 C ATOM 508 CD1 LEU A 34 6.767 -6.372 -5.990 1.00 0.00 C ATOM 509 CD2 LEU A 34 6.695 -4.792 -7.973 1.00 0.00 C ATOM 0 H LEU A 34 3.836 -3.262 -5.497 1.00 0.00 H new ATOM 0 HA LEU A 34 4.504 -3.803 -8.158 1.00 0.00 H new ATOM 0 HB2 LEU A 34 4.207 -5.383 -5.660 1.00 0.00 H new ATOM 0 HB3 LEU A 34 4.372 -6.233 -7.183 1.00 0.00 H new ATOM 0 HG LEU A 34 6.334 -4.294 -5.939 1.00 0.00 H new ATOM 0 HD11 LEU A 34 7.847 -6.230 -5.949 1.00 0.00 H new ATOM 0 HD12 LEU A 34 6.383 -6.528 -4.982 1.00 0.00 H new ATOM 0 HD13 LEU A 34 6.539 -7.243 -6.604 1.00 0.00 H new ATOM 0 HD21 LEU A 34 7.776 -4.682 -7.892 1.00 0.00 H new ATOM 0 HD22 LEU A 34 6.463 -5.593 -8.675 1.00 0.00 H new ATOM 0 HD23 LEU A 34 6.261 -3.858 -8.331 1.00 0.00 H new ATOM 521 N GLN A 35 1.430 -4.364 -7.444 1.00 0.00 N ATOM 522 CA GLN A 35 0.142 -4.751 -7.993 1.00 0.00 C ATOM 523 C GLN A 35 -0.405 -3.643 -8.896 1.00 0.00 C ATOM 524 O GLN A 35 -1.090 -3.920 -9.879 1.00 0.00 O ATOM 525 CB GLN A 35 -0.850 -5.089 -6.878 1.00 0.00 C ATOM 526 CG GLN A 35 -0.663 -6.529 -6.396 1.00 0.00 C ATOM 527 CD GLN A 35 -1.811 -7.420 -6.875 1.00 0.00 C ATOM 528 OE1 GLN A 35 -2.964 -7.022 -6.920 1.00 0.00 O ATOM 529 NE2 GLN A 35 -1.433 -8.645 -7.228 1.00 0.00 N ATOM 0 H GLN A 35 1.383 -3.875 -6.550 1.00 0.00 H new ATOM 0 HA GLN A 35 0.281 -5.649 -8.596 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -0.713 -4.402 -6.043 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -1.869 -4.952 -7.239 1.00 0.00 H new ATOM 0 HG2 GLN A 35 0.285 -6.920 -6.766 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -0.612 -6.548 -5.307 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -0.451 -8.913 -7.166 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -2.125 -9.316 -7.561 1.00 0.00 H new ATOM 538 N ASN A 36 -0.081 -2.411 -8.530 1.00 0.00 N ATOM 539 CA ASN A 36 -0.531 -1.261 -9.295 1.00 0.00 C ATOM 540 C ASN A 36 0.590 -0.805 -10.231 1.00 0.00 C ATOM 541 O ASN A 36 0.547 0.302 -10.765 1.00 0.00 O ATOM 542 CB ASN A 36 -0.882 -0.091 -8.374 1.00 0.00 C ATOM 543 CG ASN A 36 -2.129 -0.402 -7.542 1.00 0.00 C ATOM 544 OD1 ASN A 36 -3.223 -0.570 -8.055 1.00 0.00 O ATOM 545 ND2 ASN A 36 -1.903 -0.470 -6.234 1.00 0.00 N ATOM 0 H ASN A 36 0.488 -2.185 -7.714 1.00 0.00 H new ATOM 0 HA ASN A 36 -1.416 -1.556 -9.858 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -0.042 0.120 -7.712 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -1.052 0.806 -8.969 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -2.671 -0.673 -5.594 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -0.962 -0.319 -5.871 1.00 0.00 H new ATOM 552 N ASN A 37 1.569 -1.683 -10.400 1.00 0.00 N ATOM 553 CA ASN A 37 2.700 -1.385 -11.262 1.00 0.00 C ATOM 554 C ASN A 37 3.372 -0.095 -10.787 1.00 0.00 C ATOM 555 O ASN A 37 3.752 0.747 -11.600 1.00 0.00 O ATOM 556 CB ASN A 37 2.250 -1.178 -12.710 1.00 0.00 C ATOM 557 CG ASN A 37 3.423 -1.344 -13.678 1.00 0.00 C ATOM 558 OD1 ASN A 37 4.388 -2.042 -13.411 1.00 0.00 O ATOM 559 ND2 ASN A 37 3.288 -0.665 -14.813 1.00 0.00 N ATOM 0 H ASN A 37 1.602 -2.600 -9.955 1.00 0.00 H new ATOM 0 HA ASN A 37 3.390 -2.228 -11.216 1.00 0.00 H new ATOM 0 HB2 ASN A 37 1.466 -1.894 -12.957 1.00 0.00 H new ATOM 0 HB3 ASN A 37 1.819 -0.183 -12.822 1.00 0.00 H new ATOM 0 HD21 ASN A 37 4.018 -0.710 -15.524 1.00 0.00 H new ATOM 0 HD22 ASN A 37 2.454 -0.099 -14.973 1.00 0.00 H new ATOM 566 N ASN A 38 3.497 0.020 -9.473 1.00 0.00 N ATOM 567 CA ASN A 38 4.117 1.193 -8.880 1.00 0.00 C ATOM 568 C ASN A 38 3.346 2.443 -9.310 1.00 0.00 C ATOM 569 O ASN A 38 3.646 3.037 -10.344 1.00 0.00 O ATOM 570 CB ASN A 38 5.565 1.347 -9.348 1.00 0.00 C ATOM 571 CG ASN A 38 6.190 -0.015 -9.655 1.00 0.00 C ATOM 572 OD1 ASN A 38 6.642 -0.287 -10.755 1.00 0.00 O ATOM 573 ND2 ASN A 38 6.191 -0.854 -8.623 1.00 0.00 N ATOM 0 H ASN A 38 3.180 -0.680 -8.802 1.00 0.00 H new ATOM 0 HA ASN A 38 4.099 1.073 -7.797 1.00 0.00 H new ATOM 0 HB2 ASN A 38 5.598 1.975 -10.238 1.00 0.00 H new ATOM 0 HB3 ASN A 38 6.148 1.853 -8.578 1.00 0.00 H new ATOM 0 HD21 ASN A 38 6.586 -1.789 -8.726 1.00 0.00 H new ATOM 0 HD22 ASN A 38 5.796 -0.563 -7.729 1.00 0.00 H new ATOM 580 N ASN A 39 2.367 2.806 -8.493 1.00 0.00 N ATOM 581 CA ASN A 39 1.551 3.975 -8.775 1.00 0.00 C ATOM 582 C ASN A 39 1.480 4.855 -7.526 1.00 0.00 C ATOM 583 O ASN A 39 1.717 4.383 -6.415 1.00 0.00 O ATOM 584 CB ASN A 39 0.124 3.572 -9.152 1.00 0.00 C ATOM 585 CG ASN A 39 -0.227 4.050 -10.562 1.00 0.00 C ATOM 586 OD1 ASN A 39 -0.270 3.285 -11.512 1.00 0.00 O ATOM 587 ND2 ASN A 39 -0.473 5.354 -10.646 1.00 0.00 N ATOM 0 H ASN A 39 2.121 2.311 -7.636 1.00 0.00 H new ATOM 0 HA ASN A 39 2.006 4.512 -9.608 1.00 0.00 H new ATOM 0 HB2 ASN A 39 0.022 2.488 -9.096 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -0.579 3.996 -8.435 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -0.715 5.770 -11.545 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -0.420 5.938 -9.811 1.00 0.00 H new ATOM 594 N LEU A 40 1.154 6.120 -7.751 1.00 0.00 N ATOM 595 CA LEU A 40 1.048 7.071 -6.657 1.00 0.00 C ATOM 596 C LEU A 40 -0.400 7.118 -6.166 1.00 0.00 C ATOM 597 O LEU A 40 -0.718 6.581 -5.106 1.00 0.00 O ATOM 598 CB LEU A 40 1.600 8.434 -7.078 1.00 0.00 C ATOM 599 CG LEU A 40 1.927 9.405 -5.941 1.00 0.00 C ATOM 600 CD1 LEU A 40 2.997 10.411 -6.371 1.00 0.00 C ATOM 601 CD2 LEU A 40 0.662 10.097 -5.431 1.00 0.00 C ATOM 0 H LEU A 40 0.960 6.508 -8.674 1.00 0.00 H new ATOM 0 HA LEU A 40 1.660 6.752 -5.813 1.00 0.00 H new ATOM 0 HB2 LEU A 40 2.505 8.272 -7.663 1.00 0.00 H new ATOM 0 HB3 LEU A 40 0.875 8.910 -7.738 1.00 0.00 H new ATOM 0 HG LEU A 40 2.338 8.833 -5.110 1.00 0.00 H new ATOM 0 HD11 LEU A 40 3.211 11.090 -5.545 1.00 0.00 H new ATOM 0 HD12 LEU A 40 3.907 9.878 -6.648 1.00 0.00 H new ATOM 0 HD13 LEU A 40 2.636 10.983 -7.226 1.00 0.00 H new ATOM 0 HD21 LEU A 40 0.922 10.781 -4.624 1.00 0.00 H new ATOM 0 HD22 LEU A 40 0.199 10.655 -6.245 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -0.038 9.348 -5.061 1.00 0.00 H new ATOM 613 N ASP A 41 -1.239 7.766 -6.960 1.00 0.00 N ATOM 614 CA ASP A 41 -2.646 7.891 -6.619 1.00 0.00 C ATOM 615 C ASP A 41 -3.272 6.497 -6.537 1.00 0.00 C ATOM 616 O ASP A 41 -3.852 6.133 -5.515 1.00 0.00 O ATOM 617 CB ASP A 41 -3.403 8.687 -7.685 1.00 0.00 C ATOM 618 CG ASP A 41 -4.057 9.976 -7.186 1.00 0.00 C ATOM 619 OD1 ASP A 41 -4.144 10.127 -5.948 1.00 0.00 O ATOM 620 OD2 ASP A 41 -4.457 10.782 -8.054 1.00 0.00 O ATOM 0 H ASP A 41 -0.972 8.210 -7.838 1.00 0.00 H new ATOM 0 HA ASP A 41 -2.716 8.410 -5.663 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -2.712 8.936 -8.490 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -4.175 8.048 -8.114 1.00 0.00 H new ATOM 625 N ALA A 42 -3.133 5.756 -7.626 1.00 0.00 N ATOM 626 CA ALA A 42 -3.678 4.410 -7.689 1.00 0.00 C ATOM 627 C ALA A 42 -3.444 3.706 -6.351 1.00 0.00 C ATOM 628 O ALA A 42 -4.358 3.098 -5.798 1.00 0.00 O ATOM 629 CB ALA A 42 -3.046 3.658 -8.862 1.00 0.00 C ATOM 0 H ALA A 42 -2.651 6.061 -8.472 1.00 0.00 H new ATOM 0 HA ALA A 42 -4.754 4.439 -7.862 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -3.454 2.649 -8.910 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -3.266 4.183 -9.792 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -1.966 3.606 -8.722 1.00 0.00 H new ATOM 635 N CYS A 43 -2.214 3.812 -5.871 1.00 0.00 N ATOM 636 CA CYS A 43 -1.848 3.193 -4.608 1.00 0.00 C ATOM 637 C CYS A 43 -2.666 3.851 -3.495 1.00 0.00 C ATOM 638 O CYS A 43 -3.368 3.169 -2.750 1.00 0.00 O ATOM 639 CB CYS A 43 -0.344 3.291 -4.345 1.00 0.00 C ATOM 640 SG CYS A 43 0.194 1.917 -3.263 1.00 0.00 S ATOM 0 H CYS A 43 -1.458 4.317 -6.334 1.00 0.00 H new ATOM 0 HA CYS A 43 -2.076 2.128 -4.643 1.00 0.00 H new ATOM 0 HB2 CYS A 43 0.201 3.257 -5.288 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -0.110 4.247 -3.876 1.00 0.00 H new ATOM 0 HG CYS A 43 0.918 1.083 -3.949 1.00 0.00 H new ATOM 646 N CYS A 44 -2.548 5.169 -3.418 1.00 0.00 N ATOM 647 CA CYS A 44 -3.268 5.926 -2.409 1.00 0.00 C ATOM 648 C CYS A 44 -4.716 5.432 -2.379 1.00 0.00 C ATOM 649 O CYS A 44 -5.253 5.139 -1.312 1.00 0.00 O ATOM 650 CB CYS A 44 -3.185 7.432 -2.665 1.00 0.00 C ATOM 651 SG CYS A 44 -4.290 8.326 -1.513 1.00 0.00 S ATOM 0 H CYS A 44 -1.965 5.731 -4.038 1.00 0.00 H new ATOM 0 HA CYS A 44 -2.809 5.763 -1.434 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -2.158 7.775 -2.536 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -3.467 7.650 -3.695 1.00 0.00 H new ATOM 0 HG CYS A 44 -4.210 9.604 -1.738 1.00 0.00 H new ATOM 657 N ALA A 45 -5.306 5.354 -3.562 1.00 0.00 N ATOM 658 CA ALA A 45 -6.680 4.900 -3.685 1.00 0.00 C ATOM 659 C ALA A 45 -6.858 3.604 -2.891 1.00 0.00 C ATOM 660 O ALA A 45 -7.898 3.390 -2.270 1.00 0.00 O ATOM 661 CB ALA A 45 -7.032 4.729 -5.164 1.00 0.00 C ATOM 0 H ALA A 45 -4.857 5.598 -4.445 1.00 0.00 H new ATOM 0 HA ALA A 45 -7.366 5.639 -3.270 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -8.063 4.388 -5.256 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -6.918 5.684 -5.678 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -6.366 3.993 -5.614 1.00 0.00 H new ATOM 667 N VAL A 46 -5.827 2.774 -2.937 1.00 0.00 N ATOM 668 CA VAL A 46 -5.856 1.505 -2.229 1.00 0.00 C ATOM 669 C VAL A 46 -5.425 1.725 -0.778 1.00 0.00 C ATOM 670 O VAL A 46 -6.210 1.515 0.146 1.00 0.00 O ATOM 671 CB VAL A 46 -4.989 0.478 -2.960 1.00 0.00 C ATOM 672 CG1 VAL A 46 -4.997 -0.866 -2.229 1.00 0.00 C ATOM 673 CG2 VAL A 46 -5.440 0.315 -4.413 1.00 0.00 C ATOM 0 H VAL A 46 -4.966 2.955 -3.453 1.00 0.00 H new ATOM 0 HA VAL A 46 -6.869 1.102 -2.210 1.00 0.00 H new ATOM 0 HB VAL A 46 -3.964 0.849 -2.967 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -4.373 -1.578 -2.770 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -4.606 -0.734 -1.220 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -6.018 -1.245 -2.176 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -4.807 -0.420 -4.910 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -6.476 -0.022 -4.437 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -5.358 1.272 -4.929 1.00 0.00 H new ATOM 683 N LEU A 47 -4.178 2.146 -0.621 1.00 0.00 N ATOM 684 CA LEU A 47 -3.634 2.398 0.702 1.00 0.00 C ATOM 685 C LEU A 47 -4.692 3.093 1.561 1.00 0.00 C ATOM 686 O LEU A 47 -4.706 2.939 2.781 1.00 0.00 O ATOM 687 CB LEU A 47 -2.317 3.171 0.602 1.00 0.00 C ATOM 688 CG LEU A 47 -1.180 2.466 -0.140 1.00 0.00 C ATOM 689 CD1 LEU A 47 -0.121 3.470 -0.600 1.00 0.00 C ATOM 690 CD2 LEU A 47 -0.578 1.348 0.714 1.00 0.00 C ATOM 0 H LEU A 47 -3.529 2.319 -1.389 1.00 0.00 H new ATOM 0 HA LEU A 47 -3.388 1.459 1.198 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -2.513 4.122 0.106 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -1.977 3.402 1.611 1.00 0.00 H new ATOM 0 HG LEU A 47 -1.593 2.000 -1.035 1.00 0.00 H new ATOM 0 HD11 LEU A 47 0.676 2.943 -1.125 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -0.577 4.198 -1.270 1.00 0.00 H new ATOM 0 HD13 LEU A 47 0.293 3.984 0.267 1.00 0.00 H new ATOM 0 HD21 LEU A 47 0.228 0.863 0.163 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -0.183 1.769 1.639 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -1.349 0.614 0.949 1.00 0.00 H new ATOM 702 N SER A 48 -5.552 3.845 0.889 1.00 0.00 N ATOM 703 CA SER A 48 -6.611 4.565 1.576 1.00 0.00 C ATOM 704 C SER A 48 -7.628 3.577 2.150 1.00 0.00 C ATOM 705 O SER A 48 -7.965 3.643 3.331 1.00 0.00 O ATOM 706 CB SER A 48 -7.304 5.553 0.636 1.00 0.00 C ATOM 707 OG SER A 48 -8.641 5.830 1.043 1.00 0.00 O ATOM 0 H SER A 48 -5.537 3.971 -0.123 1.00 0.00 H new ATOM 0 HA SER A 48 -6.165 5.133 2.392 1.00 0.00 H new ATOM 0 HB2 SER A 48 -6.735 6.482 0.604 1.00 0.00 H new ATOM 0 HB3 SER A 48 -7.310 5.147 -0.376 1.00 0.00 H new ATOM 0 HG SER A 48 -9.048 6.466 0.418 1.00 0.00 H new ATOM 713 N GLN A 49 -8.090 2.683 1.287 1.00 0.00 N ATOM 714 CA GLN A 49 -9.062 1.683 1.694 1.00 0.00 C ATOM 715 C GLN A 49 -8.376 0.566 2.482 1.00 0.00 C ATOM 716 O GLN A 49 -8.945 0.032 3.433 1.00 0.00 O ATOM 717 CB GLN A 49 -9.810 1.121 0.483 1.00 0.00 C ATOM 718 CG GLN A 49 -8.834 0.708 -0.620 1.00 0.00 C ATOM 719 CD GLN A 49 -9.495 -0.265 -1.600 1.00 0.00 C ATOM 720 OE1 GLN A 49 -9.799 -1.401 -1.277 1.00 0.00 O ATOM 721 NE2 GLN A 49 -9.699 0.244 -2.812 1.00 0.00 N ATOM 0 H GLN A 49 -7.809 2.631 0.308 1.00 0.00 H new ATOM 0 HA GLN A 49 -9.796 2.161 2.343 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -10.407 0.261 0.787 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -10.503 1.870 0.099 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -8.490 1.592 -1.156 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -7.954 0.242 -0.176 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -9.420 1.204 -3.016 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -10.134 -0.325 -3.538 1.00 0.00 H new ATOM 730 N GLU A 50 -7.163 0.244 2.057 1.00 0.00 N ATOM 731 CA GLU A 50 -6.393 -0.800 2.711 1.00 0.00 C ATOM 732 C GLU A 50 -6.210 -0.475 4.195 1.00 0.00 C ATOM 733 O GLU A 50 -6.560 -1.279 5.058 1.00 0.00 O ATOM 734 CB GLU A 50 -5.041 -0.997 2.022 1.00 0.00 C ATOM 735 CG GLU A 50 -4.873 -2.442 1.548 1.00 0.00 C ATOM 736 CD GLU A 50 -5.336 -2.600 0.098 1.00 0.00 C ATOM 737 OE1 GLU A 50 -6.544 -2.385 -0.139 1.00 0.00 O ATOM 738 OE2 GLU A 50 -4.470 -2.932 -0.741 1.00 0.00 O ATOM 0 H GLU A 50 -6.694 0.688 1.267 1.00 0.00 H new ATOM 0 HA GLU A 50 -6.945 -1.736 2.630 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -4.960 -0.320 1.172 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -4.237 -0.741 2.711 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -3.827 -2.738 1.634 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -5.447 -3.109 2.192 1.00 0.00 H new ATOM 745 N SER A 51 -5.663 0.705 4.446 1.00 0.00 N ATOM 746 CA SER A 51 -5.430 1.147 5.810 1.00 0.00 C ATOM 747 C SER A 51 -6.619 0.765 6.695 1.00 0.00 C ATOM 748 O SER A 51 -6.495 -0.090 7.571 1.00 0.00 O ATOM 749 CB SER A 51 -5.190 2.657 5.868 1.00 0.00 C ATOM 750 OG SER A 51 -5.147 3.140 7.207 1.00 0.00 O ATOM 0 H SER A 51 -5.374 1.369 3.727 1.00 0.00 H new ATOM 0 HA SER A 51 -4.534 0.650 6.181 1.00 0.00 H new ATOM 0 HB2 SER A 51 -4.252 2.894 5.367 1.00 0.00 H new ATOM 0 HB3 SER A 51 -5.981 3.171 5.323 1.00 0.00 H new ATOM 0 HG SER A 51 -4.222 3.122 7.532 1.00 0.00 H new ATOM 756 N THR A 52 -7.743 1.416 6.434 1.00 0.00 N ATOM 757 CA THR A 52 -8.952 1.155 7.196 1.00 0.00 C ATOM 758 C THR A 52 -9.170 -0.351 7.351 1.00 0.00 C ATOM 759 O THR A 52 -9.761 -0.799 8.333 1.00 0.00 O ATOM 760 CB THR A 52 -10.113 1.868 6.498 1.00 0.00 C ATOM 761 OG1 THR A 52 -9.861 3.251 6.731 1.00 0.00 O ATOM 762 CG2 THR A 52 -11.455 1.612 7.186 1.00 0.00 C ATOM 0 H THR A 52 -7.842 2.123 5.706 1.00 0.00 H new ATOM 0 HA THR A 52 -8.873 1.546 8.210 1.00 0.00 H new ATOM 0 HB THR A 52 -10.169 1.540 5.460 1.00 0.00 H new ATOM 0 HG1 THR A 52 -10.566 3.787 6.311 1.00 0.00 H new ATOM 0 HG21 THR A 52 -12.245 2.140 6.651 1.00 0.00 H new ATOM 0 HG22 THR A 52 -11.667 0.543 7.183 1.00 0.00 H new ATOM 0 HG23 THR A 52 -11.411 1.970 8.214 1.00 0.00 H new ATOM 770 N ARG A 53 -8.680 -1.092 6.368 1.00 0.00 N ATOM 771 CA ARG A 53 -8.813 -2.539 6.384 1.00 0.00 C ATOM 772 C ARG A 53 -7.939 -3.141 7.486 1.00 0.00 C ATOM 773 O ARG A 53 -8.406 -3.963 8.274 1.00 0.00 O ATOM 774 CB ARG A 53 -8.411 -3.144 5.037 1.00 0.00 C ATOM 775 CG ARG A 53 -9.448 -4.164 4.562 1.00 0.00 C ATOM 776 CD ARG A 53 -9.424 -4.302 3.039 1.00 0.00 C ATOM 777 NE ARG A 53 -9.897 -5.648 2.645 1.00 0.00 N ATOM 778 CZ ARG A 53 -9.207 -6.777 2.852 1.00 0.00 C ATOM 779 NH1 ARG A 53 -8.008 -6.730 3.450 1.00 0.00 N ATOM 780 NH2 ARG A 53 -9.714 -7.954 2.461 1.00 0.00 N ATOM 0 H ARG A 53 -8.190 -0.718 5.555 1.00 0.00 H new ATOM 0 HA ARG A 53 -9.860 -2.773 6.577 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -8.308 -2.352 4.295 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -7.437 -3.625 5.127 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -9.248 -5.132 5.022 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -10.442 -3.856 4.887 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -10.057 -3.538 2.586 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -8.412 -4.140 2.667 1.00 0.00 H new ATOM 0 HE ARG A 53 -10.806 -5.720 2.187 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -7.621 -5.834 3.747 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -7.483 -7.590 3.608 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -10.626 -7.990 2.005 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -9.188 -8.814 2.619 1.00 0.00 H new ATOM 794 N TYR A 54 -6.687 -2.709 7.507 1.00 0.00 N ATOM 795 CA TYR A 54 -5.744 -3.195 8.500 1.00 0.00 C ATOM 796 C TYR A 54 -5.880 -2.418 9.811 1.00 0.00 C ATOM 797 O TYR A 54 -5.119 -2.643 10.751 1.00 0.00 O ATOM 798 CB TYR A 54 -4.352 -2.947 7.916 1.00 0.00 C ATOM 799 CG TYR A 54 -3.985 -3.883 6.762 1.00 0.00 C ATOM 800 CD1 TYR A 54 -4.725 -3.864 5.597 1.00 0.00 C ATOM 801 CD2 TYR A 54 -2.915 -4.745 6.886 1.00 0.00 C ATOM 802 CE1 TYR A 54 -4.380 -4.745 4.511 1.00 0.00 C ATOM 803 CE2 TYR A 54 -2.570 -5.626 5.801 1.00 0.00 C ATOM 804 CZ TYR A 54 -3.319 -5.582 4.667 1.00 0.00 C ATOM 805 OH TYR A 54 -2.993 -6.414 3.641 1.00 0.00 O ATOM 0 H TYR A 54 -6.303 -2.028 6.852 1.00 0.00 H new ATOM 0 HA TYR A 54 -5.924 -4.248 8.718 1.00 0.00 H new ATOM 0 HB2 TYR A 54 -4.294 -1.916 7.566 1.00 0.00 H new ATOM 0 HB3 TYR A 54 -3.612 -3.057 8.709 1.00 0.00 H new ATOM 0 HD1 TYR A 54 -5.562 -3.189 5.500 1.00 0.00 H new ATOM 0 HD2 TYR A 54 -2.336 -4.759 7.798 1.00 0.00 H new ATOM 0 HE1 TYR A 54 -4.950 -4.741 3.594 1.00 0.00 H new ATOM 0 HE2 TYR A 54 -1.735 -6.306 5.886 1.00 0.00 H new ATOM 0 HH TYR A 54 -2.214 -6.954 3.892 1.00 0.00 H new