USER MOD reduce.3.24.130724 H: found=0, std=0, add=370, rem=0, adj=9 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 36 ASN : amide:sc= -0.0387 X(o=-0.041,f=-0.0023) USER MOD Set 1.2: A 43 CYS SG : rot 110:sc=-0.00231 USER MOD Single : A 8 GLN : amide:sc= -0.117 X(o=-0.12,f=0) USER MOD Single : A 12 GLN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 15 HIS : no HD1:sc= -0.0166 K(o=-0.017,f=-0.67) USER MOD Single : A 19 GLN : amide:sc= -0.852 K(o=-0.85,f=-2.9!) 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 32 CYS SG : rot 160:sc= -2.28! USER MOD Single : A 33 MET CE :methyl 151:sc= -0.979 (180deg=-3.53!) USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 ASN : amide:sc= -1.21 X(o=-1.2,f=-0.75!) USER MOD Single : A 38 ASN : amide:sc= -0.272 X(o=-0.27,f=-0.25) USER MOD Single : A 39 ASN : amide:sc= -1.09! C(o=-1.1!,f=-1.5!) 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= -0.116 K(o=-0.12,f=-3.2!) USER MOD Single : A 51 SER OG : rot -51:sc= -0.0799 USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 TYR OH : rot 41:sc= 0.0984 USER MOD ----------------------------------------------------------------- ATOM 66 N GLN A 8 10.325 -2.833 -11.484 1.00 0.00 N ATOM 67 CA GLN A 8 10.938 -2.871 -10.168 1.00 0.00 C ATOM 68 C GLN A 8 10.292 -1.830 -9.251 1.00 0.00 C ATOM 69 O GLN A 8 9.939 -0.739 -9.697 1.00 0.00 O ATOM 70 CB GLN A 8 12.450 -2.657 -10.261 1.00 0.00 C ATOM 71 CG GLN A 8 13.204 -3.707 -9.443 1.00 0.00 C ATOM 72 CD GLN A 8 13.560 -4.921 -10.304 1.00 0.00 C ATOM 73 OE1 GLN A 8 14.643 -5.028 -10.854 1.00 0.00 O ATOM 74 NE2 GLN A 8 12.590 -5.827 -10.388 1.00 0.00 N ATOM 0 HA GLN A 8 10.770 -3.859 -9.739 1.00 0.00 H new ATOM 0 HB2 GLN A 8 12.765 -2.708 -11.303 1.00 0.00 H new ATOM 0 HB3 GLN A 8 12.703 -1.660 -9.900 1.00 0.00 H new ATOM 0 HG2 GLN A 8 14.114 -3.269 -9.032 1.00 0.00 H new ATOM 0 HG3 GLN A 8 12.592 -4.023 -8.598 1.00 0.00 H new ATOM 0 HE21 GLN A 8 11.706 -5.675 -9.902 1.00 0.00 H new ATOM 0 HE22 GLN A 8 12.730 -6.674 -10.939 1.00 0.00 H new ATOM 83 N ILE A 9 10.158 -2.203 -7.987 1.00 0.00 N ATOM 84 CA ILE A 9 9.561 -1.316 -7.004 1.00 0.00 C ATOM 85 C ILE A 9 10.063 0.110 -7.239 1.00 0.00 C ATOM 86 O ILE A 9 11.218 0.312 -7.612 1.00 0.00 O ATOM 87 CB ILE A 9 9.821 -1.833 -5.587 1.00 0.00 C ATOM 88 CG1 ILE A 9 8.785 -2.886 -5.190 1.00 0.00 C ATOM 89 CG2 ILE A 9 9.879 -0.679 -4.584 1.00 0.00 C ATOM 90 CD1 ILE A 9 7.415 -2.247 -4.956 1.00 0.00 C ATOM 0 H ILE A 9 10.453 -3.108 -7.621 1.00 0.00 H new ATOM 0 HA ILE A 9 8.477 -1.296 -7.118 1.00 0.00 H new ATOM 0 HB ILE A 9 10.796 -2.319 -5.574 1.00 0.00 H new ATOM 0 HG12 ILE A 9 8.709 -3.640 -5.973 1.00 0.00 H new ATOM 0 HG13 ILE A 9 9.111 -3.398 -4.285 1.00 0.00 H new ATOM 0 HG21 ILE A 9 10.065 -1.074 -3.585 1.00 0.00 H new ATOM 0 HG22 ILE A 9 10.683 0.003 -4.860 1.00 0.00 H new ATOM 0 HG23 ILE A 9 8.930 -0.143 -4.591 1.00 0.00 H new ATOM 0 HD11 ILE A 9 6.697 -3.018 -4.675 1.00 0.00 H new ATOM 0 HD12 ILE A 9 7.489 -1.511 -4.156 1.00 0.00 H new ATOM 0 HD13 ILE A 9 7.081 -1.756 -5.870 1.00 0.00 H new ATOM 102 N ASP A 10 9.170 1.063 -7.012 1.00 0.00 N ATOM 103 CA ASP A 10 9.508 2.464 -7.195 1.00 0.00 C ATOM 104 C ASP A 10 9.517 3.164 -5.835 1.00 0.00 C ATOM 105 O ASP A 10 8.463 3.514 -5.306 1.00 0.00 O ATOM 106 CB ASP A 10 8.479 3.168 -8.082 1.00 0.00 C ATOM 107 CG ASP A 10 8.794 4.630 -8.404 1.00 0.00 C ATOM 108 OD1 ASP A 10 9.279 5.322 -7.482 1.00 0.00 O ATOM 109 OD2 ASP A 10 8.543 5.023 -9.563 1.00 0.00 O ATOM 0 H ASP A 10 8.213 0.892 -6.703 1.00 0.00 H new ATOM 0 HA ASP A 10 10.488 2.515 -7.669 1.00 0.00 H new ATOM 0 HB2 ASP A 10 8.391 2.617 -9.018 1.00 0.00 H new ATOM 0 HB3 ASP A 10 7.507 3.121 -7.592 1.00 0.00 H new ATOM 114 N PHE A 11 10.718 3.347 -5.307 1.00 0.00 N ATOM 115 CA PHE A 11 10.878 3.999 -4.018 1.00 0.00 C ATOM 116 C PHE A 11 10.280 5.407 -4.038 1.00 0.00 C ATOM 117 O PHE A 11 9.417 5.730 -3.223 1.00 0.00 O ATOM 118 CB PHE A 11 12.381 4.100 -3.751 1.00 0.00 C ATOM 119 CG PHE A 11 12.992 2.834 -3.147 1.00 0.00 C ATOM 120 CD1 PHE A 11 12.324 1.652 -3.227 1.00 0.00 C ATOM 121 CD2 PHE A 11 14.203 2.890 -2.531 1.00 0.00 C ATOM 122 CE1 PHE A 11 12.892 0.477 -2.666 1.00 0.00 C ATOM 123 CE2 PHE A 11 14.771 1.715 -1.970 1.00 0.00 C ATOM 124 CZ PHE A 11 14.103 0.533 -2.050 1.00 0.00 C ATOM 0 H PHE A 11 11.590 3.055 -5.748 1.00 0.00 H new ATOM 0 HA PHE A 11 10.365 3.426 -3.245 1.00 0.00 H new ATOM 0 HB2 PHE A 11 12.891 4.327 -4.687 1.00 0.00 H new ATOM 0 HB3 PHE A 11 12.565 4.937 -3.077 1.00 0.00 H new ATOM 0 HD1 PHE A 11 11.362 1.607 -3.717 1.00 0.00 H new ATOM 0 HD2 PHE A 11 14.733 3.829 -2.468 1.00 0.00 H new ATOM 0 HE1 PHE A 11 12.362 -0.462 -2.729 1.00 0.00 H new ATOM 0 HE2 PHE A 11 15.733 1.760 -1.480 1.00 0.00 H new ATOM 0 HZ PHE A 11 14.534 -0.361 -1.624 1.00 0.00 H new ATOM 134 N GLN A 12 10.763 6.207 -4.977 1.00 0.00 N ATOM 135 CA GLN A 12 10.287 7.573 -5.114 1.00 0.00 C ATOM 136 C GLN A 12 8.762 7.617 -5.005 1.00 0.00 C ATOM 137 O GLN A 12 8.205 8.529 -4.395 1.00 0.00 O ATOM 138 CB GLN A 12 10.761 8.190 -6.432 1.00 0.00 C ATOM 139 CG GLN A 12 10.657 9.716 -6.392 1.00 0.00 C ATOM 140 CD GLN A 12 10.943 10.321 -7.767 1.00 0.00 C ATOM 141 OE1 GLN A 12 10.916 9.651 -8.787 1.00 0.00 O ATOM 142 NE2 GLN A 12 11.217 11.622 -7.740 1.00 0.00 N ATOM 0 H GLN A 12 11.479 5.935 -5.651 1.00 0.00 H new ATOM 0 HA GLN A 12 10.707 8.166 -4.302 1.00 0.00 H new ATOM 0 HB2 GLN A 12 11.793 7.897 -6.624 1.00 0.00 H new ATOM 0 HB3 GLN A 12 10.161 7.803 -7.256 1.00 0.00 H new ATOM 0 HG2 GLN A 12 9.660 10.008 -6.063 1.00 0.00 H new ATOM 0 HG3 GLN A 12 11.362 10.113 -5.662 1.00 0.00 H new ATOM 0 HE21 GLN A 12 11.223 12.124 -6.852 1.00 0.00 H new ATOM 0 HE22 GLN A 12 11.421 12.118 -8.607 1.00 0.00 H new ATOM 151 N VAL A 13 8.128 6.620 -5.606 1.00 0.00 N ATOM 152 CA VAL A 13 6.678 6.534 -5.585 1.00 0.00 C ATOM 153 C VAL A 13 6.221 6.044 -4.209 1.00 0.00 C ATOM 154 O VAL A 13 5.182 6.472 -3.708 1.00 0.00 O ATOM 155 CB VAL A 13 6.190 5.643 -6.729 1.00 0.00 C ATOM 156 CG1 VAL A 13 4.687 5.379 -6.616 1.00 0.00 C ATOM 157 CG2 VAL A 13 6.539 6.255 -8.087 1.00 0.00 C ATOM 0 H VAL A 13 8.593 5.865 -6.110 1.00 0.00 H new ATOM 0 HA VAL A 13 6.234 7.517 -5.745 1.00 0.00 H new ATOM 0 HB VAL A 13 6.705 4.685 -6.651 1.00 0.00 H new ATOM 0 HG11 VAL A 13 4.366 4.743 -7.441 1.00 0.00 H new ATOM 0 HG12 VAL A 13 4.475 4.880 -5.670 1.00 0.00 H new ATOM 0 HG13 VAL A 13 4.147 6.325 -6.656 1.00 0.00 H new ATOM 0 HG21 VAL A 13 6.181 5.602 -8.883 1.00 0.00 H new ATOM 0 HG22 VAL A 13 6.065 7.232 -8.178 1.00 0.00 H new ATOM 0 HG23 VAL A 13 7.620 6.367 -8.168 1.00 0.00 H new ATOM 167 N LEU A 14 7.019 5.155 -3.638 1.00 0.00 N ATOM 168 CA LEU A 14 6.710 4.602 -2.330 1.00 0.00 C ATOM 169 C LEU A 14 6.824 5.705 -1.276 1.00 0.00 C ATOM 170 O LEU A 14 5.877 5.957 -0.531 1.00 0.00 O ATOM 171 CB LEU A 14 7.588 3.383 -2.042 1.00 0.00 C ATOM 172 CG LEU A 14 8.090 3.243 -0.603 1.00 0.00 C ATOM 173 CD1 LEU A 14 7.031 2.590 0.286 1.00 0.00 C ATOM 174 CD2 LEU A 14 9.421 2.490 -0.558 1.00 0.00 C ATOM 0 H LEU A 14 7.880 4.803 -4.057 1.00 0.00 H new ATOM 0 HA LEU A 14 5.683 4.239 -2.303 1.00 0.00 H new ATOM 0 HB2 LEU A 14 7.025 2.486 -2.298 1.00 0.00 H new ATOM 0 HB3 LEU A 14 8.452 3.417 -2.706 1.00 0.00 H new ATOM 0 HG LEU A 14 8.272 4.242 -0.206 1.00 0.00 H new ATOM 0 HD11 LEU A 14 7.413 2.502 1.303 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.130 3.203 0.289 1.00 0.00 H new ATOM 0 HD13 LEU A 14 6.794 1.598 -0.099 1.00 0.00 H new ATOM 0 HD21 LEU A 14 9.756 2.404 0.476 1.00 0.00 H new ATOM 0 HD22 LEU A 14 9.290 1.494 -0.981 1.00 0.00 H new ATOM 0 HD23 LEU A 14 10.167 3.035 -1.137 1.00 0.00 H new ATOM 186 N HIS A 15 7.990 6.334 -1.246 1.00 0.00 N ATOM 187 CA HIS A 15 8.239 7.404 -0.295 1.00 0.00 C ATOM 188 C HIS A 15 7.050 8.366 -0.282 1.00 0.00 C ATOM 189 O HIS A 15 6.502 8.667 0.777 1.00 0.00 O ATOM 190 CB HIS A 15 9.565 8.103 -0.600 1.00 0.00 C ATOM 191 CG HIS A 15 10.196 8.773 0.597 1.00 0.00 C ATOM 192 ND1 HIS A 15 9.453 9.370 1.601 1.00 0.00 N ATOM 193 CD2 HIS A 15 11.506 8.933 0.942 1.00 0.00 C ATOM 194 CE1 HIS A 15 10.288 9.864 2.502 1.00 0.00 C ATOM 195 NE2 HIS A 15 11.560 9.592 2.092 1.00 0.00 N ATOM 0 H HIS A 15 8.773 6.123 -1.865 1.00 0.00 H new ATOM 0 HA HIS A 15 8.336 6.989 0.708 1.00 0.00 H new ATOM 0 HB2 HIS A 15 10.265 7.372 -1.005 1.00 0.00 H new ATOM 0 HB3 HIS A 15 9.400 8.850 -1.376 1.00 0.00 H new ATOM 0 HD2 HIS A 15 12.356 8.582 0.375 1.00 0.00 H new ATOM 0 HE1 HIS A 15 10.011 10.390 3.403 1.00 0.00 H new ATOM 0 HE2 HIS A 15 12.412 9.852 2.588 1.00 0.00 H new ATOM 203 N ASP A 16 6.687 8.823 -1.472 1.00 0.00 N ATOM 204 CA ASP A 16 5.573 9.745 -1.611 1.00 0.00 C ATOM 205 C ASP A 16 4.342 9.161 -0.914 1.00 0.00 C ATOM 206 O ASP A 16 3.497 9.902 -0.414 1.00 0.00 O ATOM 207 CB ASP A 16 5.221 9.966 -3.083 1.00 0.00 C ATOM 208 CG ASP A 16 4.675 11.356 -3.416 1.00 0.00 C ATOM 209 OD1 ASP A 16 3.661 11.732 -2.789 1.00 0.00 O ATOM 210 OD2 ASP A 16 5.283 12.011 -4.290 1.00 0.00 O ATOM 0 H ASP A 16 7.145 8.572 -2.348 1.00 0.00 H new ATOM 0 HA ASP A 16 5.865 10.695 -1.163 1.00 0.00 H new ATOM 0 HB2 ASP A 16 6.112 9.789 -3.685 1.00 0.00 H new ATOM 0 HB3 ASP A 16 4.483 9.221 -3.380 1.00 0.00 H new ATOM 215 N LEU A 17 4.281 7.838 -0.903 1.00 0.00 N ATOM 216 CA LEU A 17 3.168 7.145 -0.275 1.00 0.00 C ATOM 217 C LEU A 17 3.434 7.017 1.226 1.00 0.00 C ATOM 218 O LEU A 17 2.541 7.247 2.040 1.00 0.00 O ATOM 219 CB LEU A 17 2.908 5.807 -0.971 1.00 0.00 C ATOM 220 CG LEU A 17 2.305 5.887 -2.374 1.00 0.00 C ATOM 221 CD1 LEU A 17 2.479 4.563 -3.122 1.00 0.00 C ATOM 222 CD2 LEU A 17 0.840 6.325 -2.318 1.00 0.00 C ATOM 0 H LEU A 17 4.984 7.227 -1.319 1.00 0.00 H new ATOM 0 HA LEU A 17 2.249 7.720 -0.388 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.851 5.263 -1.033 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.240 5.217 -0.343 1.00 0.00 H new ATOM 0 HG LEU A 17 2.847 6.648 -2.935 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.042 4.647 -4.117 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.541 4.332 -3.211 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.979 3.766 -2.572 1.00 0.00 H new ATOM 0 HD21 LEU A 17 0.436 6.374 -3.329 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.267 5.606 -1.733 1.00 0.00 H new ATOM 0 HD23 LEU A 17 0.772 7.308 -1.852 1.00 0.00 H new ATOM 234 N ARG A 18 4.666 6.650 1.547 1.00 0.00 N ATOM 235 CA ARG A 18 5.060 6.488 2.936 1.00 0.00 C ATOM 236 C ARG A 18 4.611 7.696 3.760 1.00 0.00 C ATOM 237 O ARG A 18 4.016 7.539 4.825 1.00 0.00 O ATOM 238 CB ARG A 18 6.577 6.328 3.062 1.00 0.00 C ATOM 239 CG ARG A 18 7.035 4.982 2.500 1.00 0.00 C ATOM 240 CD ARG A 18 7.872 4.215 3.526 1.00 0.00 C ATOM 241 NE ARG A 18 8.899 3.403 2.837 1.00 0.00 N ATOM 242 CZ ARG A 18 9.744 2.571 3.462 1.00 0.00 C ATOM 243 NH1 ARG A 18 9.688 2.436 4.794 1.00 0.00 N ATOM 244 NH2 ARG A 18 10.644 1.874 2.755 1.00 0.00 N ATOM 0 H ARG A 18 5.404 6.460 0.869 1.00 0.00 H new ATOM 0 HA ARG A 18 4.578 5.587 3.315 1.00 0.00 H new ATOM 0 HB2 ARG A 18 7.077 7.137 2.530 1.00 0.00 H new ATOM 0 HB3 ARG A 18 6.869 6.407 4.109 1.00 0.00 H new ATOM 0 HG2 ARG A 18 6.166 4.388 2.217 1.00 0.00 H new ATOM 0 HG3 ARG A 18 7.620 5.142 1.595 1.00 0.00 H new ATOM 0 HD2 ARG A 18 8.350 4.914 4.213 1.00 0.00 H new ATOM 0 HD3 ARG A 18 7.228 3.570 4.124 1.00 0.00 H new ATOM 0 HE ARG A 18 8.968 3.481 1.822 1.00 0.00 H new ATOM 0 HH11 ARG A 18 9.003 2.966 5.332 1.00 0.00 H new ATOM 0 HH12 ARG A 18 10.331 1.803 5.270 1.00 0.00 H new ATOM 0 HH21 ARG A 18 10.686 1.977 1.741 1.00 0.00 H new ATOM 0 HH22 ARG A 18 11.287 1.241 3.231 1.00 0.00 H new ATOM 258 N GLN A 19 4.912 8.875 3.235 1.00 0.00 N ATOM 259 CA GLN A 19 4.546 10.109 3.909 1.00 0.00 C ATOM 260 C GLN A 19 3.049 10.119 4.223 1.00 0.00 C ATOM 261 O GLN A 19 2.637 10.579 5.287 1.00 0.00 O ATOM 262 CB GLN A 19 4.938 11.328 3.071 1.00 0.00 C ATOM 263 CG GLN A 19 3.830 11.692 2.080 1.00 0.00 C ATOM 264 CD GLN A 19 4.341 12.672 1.022 1.00 0.00 C ATOM 265 OE1 GLN A 19 4.636 12.310 -0.105 1.00 0.00 O ATOM 266 NE2 GLN A 19 4.428 13.929 1.446 1.00 0.00 N ATOM 0 H GLN A 19 5.405 9.002 2.351 1.00 0.00 H new ATOM 0 HA GLN A 19 5.095 10.163 4.849 1.00 0.00 H new ATOM 0 HB2 GLN A 19 5.137 12.176 3.727 1.00 0.00 H new ATOM 0 HB3 GLN A 19 5.861 11.120 2.530 1.00 0.00 H new ATOM 0 HG2 GLN A 19 3.459 10.789 1.595 1.00 0.00 H new ATOM 0 HG3 GLN A 19 2.990 12.134 2.615 1.00 0.00 H new ATOM 0 HE21 GLN A 19 4.165 14.164 2.403 1.00 0.00 H new ATOM 0 HE22 GLN A 19 4.758 14.659 0.814 1.00 0.00 H new ATOM 275 N LYS A 20 2.275 9.605 3.278 1.00 0.00 N ATOM 276 CA LYS A 20 0.832 9.548 3.441 1.00 0.00 C ATOM 277 C LYS A 20 0.470 8.361 4.336 1.00 0.00 C ATOM 278 O LYS A 20 -0.443 8.452 5.155 1.00 0.00 O ATOM 279 CB LYS A 20 0.139 9.524 2.078 1.00 0.00 C ATOM 280 CG LYS A 20 0.079 10.926 1.468 1.00 0.00 C ATOM 281 CD LYS A 20 -0.620 10.902 0.107 1.00 0.00 C ATOM 282 CE LYS A 20 -1.016 12.314 -0.331 1.00 0.00 C ATOM 283 NZ LYS A 20 -2.483 12.489 -0.251 1.00 0.00 N ATOM 0 H LYS A 20 2.620 9.224 2.397 1.00 0.00 H new ATOM 0 HA LYS A 20 0.470 10.446 3.941 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.675 8.854 1.406 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.870 9.127 2.186 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.453 11.597 2.142 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.089 11.321 1.355 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.041 10.458 -0.638 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.508 10.272 0.161 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.521 13.050 0.303 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.678 12.493 -1.352 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.735 13.452 -0.552 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -2.949 11.799 -0.874 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.798 12.339 0.729 1.00 0.00 H new ATOM 297 N PHE A 21 1.205 7.275 4.150 1.00 0.00 N ATOM 298 CA PHE A 21 0.973 6.071 4.930 1.00 0.00 C ATOM 299 C PHE A 21 2.263 5.596 5.602 1.00 0.00 C ATOM 300 O PHE A 21 2.834 4.580 5.209 1.00 0.00 O ATOM 301 CB PHE A 21 0.492 4.993 3.957 1.00 0.00 C ATOM 302 CG PHE A 21 -0.683 5.427 3.078 1.00 0.00 C ATOM 303 CD1 PHE A 21 -1.958 5.291 3.533 1.00 0.00 C ATOM 304 CD2 PHE A 21 -0.453 5.949 1.844 1.00 0.00 C ATOM 305 CE1 PHE A 21 -3.049 5.694 2.718 1.00 0.00 C ATOM 306 CE2 PHE A 21 -1.544 6.352 1.029 1.00 0.00 C ATOM 307 CZ PHE A 21 -2.819 6.216 1.483 1.00 0.00 C ATOM 0 H PHE A 21 1.962 7.203 3.470 1.00 0.00 H new ATOM 0 HA PHE A 21 0.240 6.270 5.712 1.00 0.00 H new ATOM 0 HB2 PHE A 21 1.323 4.700 3.316 1.00 0.00 H new ATOM 0 HB3 PHE A 21 0.201 4.109 4.525 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -2.140 4.877 4.514 1.00 0.00 H new ATOM 0 HD2 PHE A 21 0.559 6.057 1.483 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -4.061 5.586 3.079 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -1.361 6.767 0.049 1.00 0.00 H new ATOM 0 HZ PHE A 21 -3.649 6.522 0.863 1.00 0.00 H new ATOM 317 N PRO A 22 2.696 6.375 6.630 1.00 0.00 N ATOM 318 CA PRO A 22 3.908 6.044 7.360 1.00 0.00 C ATOM 319 C PRO A 22 3.674 4.865 8.306 1.00 0.00 C ATOM 320 O PRO A 22 4.552 4.022 8.483 1.00 0.00 O ATOM 321 CB PRO A 22 4.290 7.323 8.088 1.00 0.00 C ATOM 322 CG PRO A 22 3.034 8.179 8.112 1.00 0.00 C ATOM 323 CD PRO A 22 2.046 7.585 7.122 1.00 0.00 C ATOM 0 HA PRO A 22 4.716 5.716 6.706 1.00 0.00 H new ATOM 0 HB2 PRO A 22 4.636 7.109 9.099 1.00 0.00 H new ATOM 0 HB3 PRO A 22 5.103 7.837 7.575 1.00 0.00 H new ATOM 0 HG2 PRO A 22 2.605 8.199 9.114 1.00 0.00 H new ATOM 0 HG3 PRO A 22 3.269 9.209 7.845 1.00 0.00 H new ATOM 0 HD2 PRO A 22 1.094 7.356 7.601 1.00 0.00 H new ATOM 0 HD3 PRO A 22 1.834 8.279 6.309 1.00 0.00 H new ATOM 331 N GLU A 23 2.484 4.842 8.889 1.00 0.00 N ATOM 332 CA GLU A 23 2.123 3.780 9.813 1.00 0.00 C ATOM 333 C GLU A 23 2.036 2.443 9.075 1.00 0.00 C ATOM 334 O GLU A 23 2.599 1.445 9.523 1.00 0.00 O ATOM 335 CB GLU A 23 0.809 4.099 10.528 1.00 0.00 C ATOM 336 CG GLU A 23 -0.346 4.210 9.530 1.00 0.00 C ATOM 337 CD GLU A 23 -1.571 4.856 10.178 1.00 0.00 C ATOM 338 OE1 GLU A 23 -2.372 4.095 10.762 1.00 0.00 O ATOM 339 OE2 GLU A 23 -1.679 6.098 10.075 1.00 0.00 O ATOM 0 H GLU A 23 1.757 5.542 8.739 1.00 0.00 H new ATOM 0 HA GLU A 23 2.902 3.704 10.572 1.00 0.00 H new ATOM 0 HB2 GLU A 23 0.590 3.320 11.258 1.00 0.00 H new ATOM 0 HB3 GLU A 23 0.909 5.034 11.080 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -0.032 4.800 8.669 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -0.607 3.219 9.159 1.00 0.00 H new ATOM 346 N VAL A 24 1.326 2.465 7.957 1.00 0.00 N ATOM 347 CA VAL A 24 1.158 1.266 7.153 1.00 0.00 C ATOM 348 C VAL A 24 2.519 0.595 6.956 1.00 0.00 C ATOM 349 O VAL A 24 3.534 1.273 6.805 1.00 0.00 O ATOM 350 CB VAL A 24 0.466 1.614 5.834 1.00 0.00 C ATOM 351 CG1 VAL A 24 0.439 0.406 4.894 1.00 0.00 C ATOM 352 CG2 VAL A 24 -0.946 2.149 6.080 1.00 0.00 C ATOM 0 H VAL A 24 0.860 3.294 7.589 1.00 0.00 H new ATOM 0 HA VAL A 24 0.514 0.550 7.663 1.00 0.00 H new ATOM 0 HB VAL A 24 1.043 2.402 5.350 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -0.058 0.680 3.964 1.00 0.00 H new ATOM 0 HG12 VAL A 24 1.460 0.089 4.680 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -0.104 -0.412 5.368 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -1.416 2.389 5.126 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -1.537 1.392 6.595 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -0.893 3.048 6.694 1.00 0.00 H new ATOM 362 N PRO A 25 2.495 -0.765 6.964 1.00 0.00 N ATOM 363 CA PRO A 25 3.714 -1.535 6.787 1.00 0.00 C ATOM 364 C PRO A 25 4.168 -1.517 5.326 1.00 0.00 C ATOM 365 O PRO A 25 3.525 -2.116 4.465 1.00 0.00 O ATOM 366 CB PRO A 25 3.374 -2.930 7.286 1.00 0.00 C ATOM 367 CG PRO A 25 1.856 -3.013 7.288 1.00 0.00 C ATOM 368 CD PRO A 25 1.312 -1.602 7.140 1.00 0.00 C ATOM 0 HA PRO A 25 4.556 -1.122 7.342 1.00 0.00 H new ATOM 0 HB2 PRO A 25 3.806 -3.693 6.638 1.00 0.00 H new ATOM 0 HB3 PRO A 25 3.776 -3.096 8.286 1.00 0.00 H new ATOM 0 HG2 PRO A 25 1.507 -3.644 6.471 1.00 0.00 H new ATOM 0 HG3 PRO A 25 1.500 -3.464 8.214 1.00 0.00 H new ATOM 0 HD2 PRO A 25 0.641 -1.524 6.285 1.00 0.00 H new ATOM 0 HD3 PRO A 25 0.743 -1.303 8.020 1.00 0.00 H new ATOM 376 N GLU A 26 5.273 -0.824 5.091 1.00 0.00 N ATOM 377 CA GLU A 26 5.820 -0.720 3.749 1.00 0.00 C ATOM 378 C GLU A 26 5.711 -2.064 3.026 1.00 0.00 C ATOM 379 O GLU A 26 5.155 -2.140 1.931 1.00 0.00 O ATOM 380 CB GLU A 26 7.269 -0.232 3.785 1.00 0.00 C ATOM 381 CG GLU A 26 7.739 0.192 2.392 1.00 0.00 C ATOM 382 CD GLU A 26 9.005 -0.566 1.986 1.00 0.00 C ATOM 383 OE1 GLU A 26 9.968 -0.529 2.782 1.00 0.00 O ATOM 384 OE2 GLU A 26 8.981 -1.164 0.889 1.00 0.00 O ATOM 0 H GLU A 26 5.804 -0.329 5.808 1.00 0.00 H new ATOM 0 HA GLU A 26 5.237 0.016 3.195 1.00 0.00 H new ATOM 0 HB2 GLU A 26 7.357 0.608 4.474 1.00 0.00 H new ATOM 0 HB3 GLU A 26 7.914 -1.024 4.165 1.00 0.00 H new ATOM 0 HG2 GLU A 26 6.949 0.004 1.665 1.00 0.00 H new ATOM 0 HG3 GLU A 26 7.934 1.264 2.381 1.00 0.00 H new ATOM 391 N VAL A 27 6.250 -3.090 3.667 1.00 0.00 N ATOM 392 CA VAL A 27 6.220 -4.427 3.099 1.00 0.00 C ATOM 393 C VAL A 27 4.864 -4.662 2.430 1.00 0.00 C ATOM 394 O VAL A 27 4.799 -5.183 1.318 1.00 0.00 O ATOM 395 CB VAL A 27 6.543 -5.462 4.178 1.00 0.00 C ATOM 396 CG1 VAL A 27 6.006 -5.018 5.541 1.00 0.00 C ATOM 397 CG2 VAL A 27 5.998 -6.840 3.797 1.00 0.00 C ATOM 0 H VAL A 27 6.710 -3.023 4.575 1.00 0.00 H new ATOM 0 HA VAL A 27 6.984 -4.532 2.329 1.00 0.00 H new ATOM 0 HB VAL A 27 7.628 -5.540 4.254 1.00 0.00 H new ATOM 0 HG11 VAL A 27 6.249 -5.771 6.291 1.00 0.00 H new ATOM 0 HG12 VAL A 27 6.462 -4.068 5.820 1.00 0.00 H new ATOM 0 HG13 VAL A 27 4.924 -4.898 5.484 1.00 0.00 H new ATOM 0 HG21 VAL A 27 6.241 -7.557 4.581 1.00 0.00 H new ATOM 0 HG22 VAL A 27 4.916 -6.784 3.680 1.00 0.00 H new ATOM 0 HG23 VAL A 27 6.448 -7.162 2.858 1.00 0.00 H new ATOM 407 N VAL A 28 3.816 -4.268 3.137 1.00 0.00 N ATOM 408 CA VAL A 28 2.465 -4.429 2.627 1.00 0.00 C ATOM 409 C VAL A 28 2.249 -3.467 1.456 1.00 0.00 C ATOM 410 O VAL A 28 1.716 -3.857 0.418 1.00 0.00 O ATOM 411 CB VAL A 28 1.452 -4.234 3.756 1.00 0.00 C ATOM 412 CG1 VAL A 28 0.028 -4.136 3.204 1.00 0.00 C ATOM 413 CG2 VAL A 28 1.562 -5.354 4.792 1.00 0.00 C ATOM 0 H VAL A 28 3.875 -3.837 4.060 1.00 0.00 H new ATOM 0 HA VAL A 28 2.318 -5.441 2.249 1.00 0.00 H new ATOM 0 HB VAL A 28 1.684 -3.293 4.255 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -0.673 -3.998 4.027 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -0.041 -3.288 2.523 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -0.218 -5.053 2.668 1.00 0.00 H new ATOM 0 HG21 VAL A 28 0.831 -5.191 5.583 1.00 0.00 H new ATOM 0 HG22 VAL A 28 1.369 -6.314 4.312 1.00 0.00 H new ATOM 0 HG23 VAL A 28 2.565 -5.357 5.220 1.00 0.00 H new ATOM 423 N VAL A 29 2.673 -2.229 1.663 1.00 0.00 N ATOM 424 CA VAL A 29 2.532 -1.209 0.638 1.00 0.00 C ATOM 425 C VAL A 29 3.130 -1.723 -0.673 1.00 0.00 C ATOM 426 O VAL A 29 2.439 -1.798 -1.687 1.00 0.00 O ATOM 427 CB VAL A 29 3.166 0.100 1.112 1.00 0.00 C ATOM 428 CG1 VAL A 29 3.172 1.143 -0.007 1.00 0.00 C ATOM 429 CG2 VAL A 29 2.456 0.635 2.357 1.00 0.00 C ATOM 0 H VAL A 29 3.114 -1.909 2.525 1.00 0.00 H new ATOM 0 HA VAL A 29 1.479 -0.996 0.453 1.00 0.00 H new ATOM 0 HB VAL A 29 4.201 -0.108 1.381 1.00 0.00 H new ATOM 0 HG11 VAL A 29 3.628 2.064 0.356 1.00 0.00 H new ATOM 0 HG12 VAL A 29 3.744 0.765 -0.854 1.00 0.00 H new ATOM 0 HG13 VAL A 29 2.148 1.345 -0.322 1.00 0.00 H new ATOM 0 HG21 VAL A 29 2.927 1.566 2.673 1.00 0.00 H new ATOM 0 HG22 VAL A 29 1.407 0.819 2.127 1.00 0.00 H new ATOM 0 HG23 VAL A 29 2.528 -0.098 3.160 1.00 0.00 H new ATOM 439 N SER A 30 4.409 -2.064 -0.609 1.00 0.00 N ATOM 440 CA SER A 30 5.108 -2.569 -1.778 1.00 0.00 C ATOM 441 C SER A 30 4.192 -3.501 -2.574 1.00 0.00 C ATOM 442 O SER A 30 3.820 -3.194 -3.705 1.00 0.00 O ATOM 443 CB SER A 30 6.392 -3.300 -1.379 1.00 0.00 C ATOM 444 OG SER A 30 6.730 -4.328 -2.306 1.00 0.00 O ATOM 0 H SER A 30 4.979 -2.000 0.234 1.00 0.00 H new ATOM 0 HA SER A 30 5.384 -1.721 -2.404 1.00 0.00 H new ATOM 0 HB2 SER A 30 7.212 -2.585 -1.316 1.00 0.00 H new ATOM 0 HB3 SER A 30 6.269 -3.733 -0.386 1.00 0.00 H new ATOM 0 HG SER A 30 7.556 -4.770 -2.018 1.00 0.00 H new ATOM 450 N ARG A 31 3.854 -4.620 -1.950 1.00 0.00 N ATOM 451 CA ARG A 31 2.988 -5.599 -2.586 1.00 0.00 C ATOM 452 C ARG A 31 1.841 -4.898 -3.317 1.00 0.00 C ATOM 453 O ARG A 31 1.442 -5.318 -4.401 1.00 0.00 O ATOM 454 CB ARG A 31 2.409 -6.573 -1.558 1.00 0.00 C ATOM 455 CG ARG A 31 2.251 -7.972 -2.156 1.00 0.00 C ATOM 456 CD ARG A 31 1.538 -8.909 -1.179 1.00 0.00 C ATOM 457 NE ARG A 31 2.329 -10.146 -0.996 1.00 0.00 N ATOM 458 CZ ARG A 31 1.839 -11.281 -0.478 1.00 0.00 C ATOM 459 NH1 ARG A 31 0.559 -11.342 -0.088 1.00 0.00 N ATOM 460 NH2 ARG A 31 2.630 -12.355 -0.350 1.00 0.00 N ATOM 0 H ARG A 31 4.164 -4.871 -1.011 1.00 0.00 H new ATOM 0 HA ARG A 31 3.590 -6.159 -3.301 1.00 0.00 H new ATOM 0 HB2 ARG A 31 3.062 -6.618 -0.686 1.00 0.00 H new ATOM 0 HB3 ARG A 31 1.441 -6.210 -1.213 1.00 0.00 H new ATOM 0 HG2 ARG A 31 1.686 -7.912 -3.086 1.00 0.00 H new ATOM 0 HG3 ARG A 31 3.232 -8.378 -2.405 1.00 0.00 H new ATOM 0 HD2 ARG A 31 1.400 -8.411 -0.220 1.00 0.00 H new ATOM 0 HD3 ARG A 31 0.545 -9.155 -1.557 1.00 0.00 H new ATOM 0 HE ARG A 31 3.308 -10.134 -1.282 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -0.043 -10.525 -0.185 1.00 0.00 H new ATOM 0 HH12 ARG A 31 0.187 -12.206 0.306 1.00 0.00 H new ATOM 0 HH21 ARG A 31 3.605 -12.309 -0.647 1.00 0.00 H new ATOM 0 HH22 ARG A 31 2.257 -13.219 0.044 1.00 0.00 H new ATOM 474 N CYS A 32 1.343 -3.840 -2.692 1.00 0.00 N ATOM 475 CA CYS A 32 0.250 -3.077 -3.270 1.00 0.00 C ATOM 476 C CYS A 32 0.749 -2.423 -4.559 1.00 0.00 C ATOM 477 O CYS A 32 0.097 -2.514 -5.599 1.00 0.00 O ATOM 478 CB CYS A 32 -0.303 -2.046 -2.283 1.00 0.00 C ATOM 479 SG CYS A 32 -2.130 -2.140 -2.238 1.00 0.00 S ATOM 0 H CYS A 32 1.676 -3.494 -1.792 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.581 -3.744 -3.501 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.103 -2.228 -1.288 1.00 0.00 H new ATOM 0 HB3 CYS A 32 0.011 -1.044 -2.577 1.00 0.00 H new ATOM 0 HG CYS A 32 -2.565 -1.601 -1.138 1.00 0.00 H new ATOM 485 N MET A 33 1.901 -1.777 -4.450 1.00 0.00 N ATOM 486 CA MET A 33 2.495 -1.107 -5.594 1.00 0.00 C ATOM 487 C MET A 33 2.698 -2.083 -6.755 1.00 0.00 C ATOM 488 O MET A 33 2.186 -1.864 -7.852 1.00 0.00 O ATOM 489 CB MET A 33 3.843 -0.506 -5.191 1.00 0.00 C ATOM 490 CG MET A 33 3.660 0.596 -4.145 1.00 0.00 C ATOM 491 SD MET A 33 5.219 1.408 -3.835 1.00 0.00 S ATOM 492 CE MET A 33 5.582 2.017 -5.473 1.00 0.00 C ATOM 0 H MET A 33 2.439 -1.704 -3.586 1.00 0.00 H new ATOM 0 HA MET A 33 1.819 -0.317 -5.921 1.00 0.00 H new ATOM 0 HB2 MET A 33 4.489 -1.288 -4.792 1.00 0.00 H new ATOM 0 HB3 MET A 33 4.341 -0.099 -6.071 1.00 0.00 H new ATOM 0 HG2 MET A 33 2.926 1.322 -4.494 1.00 0.00 H new ATOM 0 HG3 MET A 33 3.272 0.170 -3.220 1.00 0.00 H new ATOM 0 HE1 MET A 33 6.180 2.926 -5.399 1.00 0.00 H new ATOM 0 HE2 MET A 33 6.138 1.261 -6.027 1.00 0.00 H new ATOM 0 HE3 MET A 33 4.650 2.237 -5.994 1.00 0.00 H new ATOM 502 N LEU A 34 3.447 -3.139 -6.475 1.00 0.00 N ATOM 503 CA LEU A 34 3.724 -4.149 -7.482 1.00 0.00 C ATOM 504 C LEU A 34 2.433 -4.483 -8.232 1.00 0.00 C ATOM 505 O LEU A 34 2.462 -4.762 -9.430 1.00 0.00 O ATOM 506 CB LEU A 34 4.399 -5.367 -6.848 1.00 0.00 C ATOM 507 CG LEU A 34 5.929 -5.348 -6.821 1.00 0.00 C ATOM 508 CD1 LEU A 34 6.484 -6.661 -6.267 1.00 0.00 C ATOM 509 CD2 LEU A 34 6.498 -5.023 -8.204 1.00 0.00 C ATOM 0 H LEU A 34 3.871 -3.317 -5.565 1.00 0.00 H new ATOM 0 HA LEU A 34 4.432 -3.768 -8.218 1.00 0.00 H new ATOM 0 HB2 LEU A 34 4.039 -5.465 -5.824 1.00 0.00 H new ATOM 0 HB3 LEU A 34 4.076 -6.258 -7.387 1.00 0.00 H new ATOM 0 HG LEU A 34 6.249 -4.554 -6.147 1.00 0.00 H new ATOM 0 HD11 LEU A 34 7.573 -6.621 -6.259 1.00 0.00 H new ATOM 0 HD12 LEU A 34 6.119 -6.811 -5.251 1.00 0.00 H new ATOM 0 HD13 LEU A 34 6.156 -7.489 -6.896 1.00 0.00 H new ATOM 0 HD21 LEU A 34 7.587 -5.016 -8.157 1.00 0.00 H new ATOM 0 HD22 LEU A 34 6.171 -5.778 -8.919 1.00 0.00 H new ATOM 0 HD23 LEU A 34 6.142 -4.043 -8.523 1.00 0.00 H new ATOM 521 N GLN A 35 1.332 -4.442 -7.497 1.00 0.00 N ATOM 522 CA GLN A 35 0.033 -4.737 -8.078 1.00 0.00 C ATOM 523 C GLN A 35 -0.431 -3.574 -8.958 1.00 0.00 C ATOM 524 O GLN A 35 -0.989 -3.788 -10.033 1.00 0.00 O ATOM 525 CB GLN A 35 -0.997 -5.047 -6.990 1.00 0.00 C ATOM 526 CG GLN A 35 -1.230 -6.554 -6.869 1.00 0.00 C ATOM 527 CD GLN A 35 -2.669 -6.918 -7.240 1.00 0.00 C ATOM 528 OE1 GLN A 35 -3.067 -6.883 -8.393 1.00 0.00 O ATOM 529 NE2 GLN A 35 -3.423 -7.270 -6.203 1.00 0.00 N ATOM 0 H GLN A 35 1.312 -4.209 -6.504 1.00 0.00 H new ATOM 0 HA GLN A 35 0.129 -5.624 -8.704 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -0.653 -4.651 -6.035 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -1.938 -4.547 -7.222 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -0.537 -7.086 -7.521 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -1.021 -6.877 -5.849 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -3.026 -7.278 -5.263 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -4.398 -7.532 -6.347 1.00 0.00 H new ATOM 538 N ASN A 36 -0.183 -2.368 -8.468 1.00 0.00 N ATOM 539 CA ASN A 36 -0.569 -1.171 -9.196 1.00 0.00 C ATOM 540 C ASN A 36 0.605 -0.704 -10.059 1.00 0.00 C ATOM 541 O ASN A 36 0.741 0.487 -10.337 1.00 0.00 O ATOM 542 CB ASN A 36 -0.931 -0.036 -8.236 1.00 0.00 C ATOM 543 CG ASN A 36 -2.181 -0.383 -7.424 1.00 0.00 C ATOM 544 OD1 ASN A 36 -3.290 -0.427 -7.931 1.00 0.00 O ATOM 545 ND2 ASN A 36 -1.941 -0.625 -6.139 1.00 0.00 N ATOM 0 H ASN A 36 0.280 -2.194 -7.576 1.00 0.00 H new ATOM 0 HA ASN A 36 -1.436 -1.414 -9.810 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -0.096 0.155 -7.562 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -1.102 0.881 -8.799 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -2.710 -0.865 -5.513 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -0.988 -0.571 -5.779 1.00 0.00 H new ATOM 552 N ASN A 37 1.424 -1.666 -10.458 1.00 0.00 N ATOM 553 CA ASN A 37 2.582 -1.368 -11.284 1.00 0.00 C ATOM 554 C ASN A 37 3.255 -0.094 -10.770 1.00 0.00 C ATOM 555 O ASN A 37 3.596 0.791 -11.553 1.00 0.00 O ATOM 556 CB ASN A 37 2.175 -1.133 -12.740 1.00 0.00 C ATOM 557 CG ASN A 37 3.405 -1.020 -13.642 1.00 0.00 C ATOM 558 OD1 ASN A 37 3.962 0.047 -13.845 1.00 0.00 O ATOM 559 ND2 ASN A 37 3.796 -2.176 -14.171 1.00 0.00 N ATOM 0 H ASN A 37 1.309 -2.652 -10.225 1.00 0.00 H new ATOM 0 HA ASN A 37 3.261 -2.219 -11.232 1.00 0.00 H new ATOM 0 HB2 ASN A 37 1.543 -1.953 -13.082 1.00 0.00 H new ATOM 0 HB3 ASN A 37 1.581 -0.222 -12.813 1.00 0.00 H new ATOM 0 HD21 ASN A 37 4.608 -2.206 -14.788 1.00 0.00 H new ATOM 0 HD22 ASN A 37 3.284 -3.033 -13.959 1.00 0.00 H new ATOM 566 N ASN A 38 3.426 -0.041 -9.457 1.00 0.00 N ATOM 567 CA ASN A 38 4.052 1.110 -8.829 1.00 0.00 C ATOM 568 C ASN A 38 3.327 2.383 -9.271 1.00 0.00 C ATOM 569 O ASN A 38 3.663 2.968 -10.299 1.00 0.00 O ATOM 570 CB ASN A 38 5.519 1.234 -9.244 1.00 0.00 C ATOM 571 CG ASN A 38 6.131 -0.143 -9.512 1.00 0.00 C ATOM 572 OD1 ASN A 38 6.538 -0.467 -10.615 1.00 0.00 O ATOM 573 ND2 ASN A 38 6.173 -0.933 -8.443 1.00 0.00 N ATOM 0 H ASN A 38 3.142 -0.777 -8.811 1.00 0.00 H new ATOM 0 HA ASN A 38 3.993 0.978 -7.749 1.00 0.00 H new ATOM 0 HB2 ASN A 38 5.597 1.851 -10.139 1.00 0.00 H new ATOM 0 HB3 ASN A 38 6.081 1.739 -8.459 1.00 0.00 H new ATOM 0 HD21 ASN A 38 6.563 -1.872 -8.518 1.00 0.00 H new ATOM 0 HD22 ASN A 38 5.815 -0.600 -7.548 1.00 0.00 H new ATOM 580 N ASN A 39 2.346 2.775 -8.471 1.00 0.00 N ATOM 581 CA ASN A 39 1.571 3.968 -8.767 1.00 0.00 C ATOM 582 C ASN A 39 1.541 4.871 -7.531 1.00 0.00 C ATOM 583 O ASN A 39 1.816 4.418 -6.421 1.00 0.00 O ATOM 584 CB ASN A 39 0.127 3.612 -9.127 1.00 0.00 C ATOM 585 CG ASN A 39 -0.222 4.099 -10.534 1.00 0.00 C ATOM 586 OD1 ASN A 39 0.025 5.234 -10.906 1.00 0.00 O ATOM 587 ND2 ASN A 39 -0.811 3.179 -11.294 1.00 0.00 N ATOM 0 H ASN A 39 2.070 2.288 -7.618 1.00 0.00 H new ATOM 0 HA ASN A 39 2.039 4.473 -9.612 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -0.011 2.532 -9.067 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -0.553 4.061 -8.403 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -1.084 3.406 -12.250 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -0.989 2.247 -10.920 1.00 0.00 H new ATOM 594 N LEU A 40 1.206 6.131 -7.766 1.00 0.00 N ATOM 595 CA LEU A 40 1.137 7.101 -6.687 1.00 0.00 C ATOM 596 C LEU A 40 -0.294 7.156 -6.148 1.00 0.00 C ATOM 597 O LEU A 40 -0.575 6.637 -5.069 1.00 0.00 O ATOM 598 CB LEU A 40 1.673 8.457 -7.150 1.00 0.00 C ATOM 599 CG LEU A 40 2.067 9.436 -6.042 1.00 0.00 C ATOM 600 CD1 LEU A 40 3.107 10.440 -6.542 1.00 0.00 C ATOM 601 CD2 LEU A 40 0.834 10.129 -5.459 1.00 0.00 C ATOM 0 H LEU A 40 0.979 6.503 -8.688 1.00 0.00 H new ATOM 0 HA LEU A 40 1.778 6.797 -5.860 1.00 0.00 H new ATOM 0 HB2 LEU A 40 2.544 8.285 -7.782 1.00 0.00 H new ATOM 0 HB3 LEU A 40 0.915 8.931 -7.774 1.00 0.00 H new ATOM 0 HG LEU A 40 2.530 8.870 -5.234 1.00 0.00 H new ATOM 0 HD11 LEU A 40 3.370 11.124 -5.735 1.00 0.00 H new ATOM 0 HD12 LEU A 40 3.999 9.907 -6.870 1.00 0.00 H new ATOM 0 HD13 LEU A 40 2.694 11.006 -7.377 1.00 0.00 H new ATOM 0 HD21 LEU A 40 1.142 10.819 -4.674 1.00 0.00 H new ATOM 0 HD22 LEU A 40 0.320 10.681 -6.246 1.00 0.00 H new ATOM 0 HD23 LEU A 40 0.160 9.381 -5.041 1.00 0.00 H new ATOM 613 N ASP A 41 -1.160 7.791 -6.924 1.00 0.00 N ATOM 614 CA ASP A 41 -2.555 7.921 -6.539 1.00 0.00 C ATOM 615 C ASP A 41 -3.216 6.542 -6.559 1.00 0.00 C ATOM 616 O ASP A 41 -3.781 6.105 -5.557 1.00 0.00 O ATOM 617 CB ASP A 41 -3.314 8.824 -7.513 1.00 0.00 C ATOM 618 CG ASP A 41 -4.142 9.931 -6.858 1.00 0.00 C ATOM 619 OD1 ASP A 41 -3.514 10.887 -6.355 1.00 0.00 O ATOM 620 OD2 ASP A 41 -5.385 9.795 -6.875 1.00 0.00 O ATOM 0 H ASP A 41 -0.922 8.221 -7.818 1.00 0.00 H new ATOM 0 HA ASP A 41 -2.590 8.358 -5.541 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -2.597 9.282 -8.194 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -3.977 8.205 -8.118 1.00 0.00 H new ATOM 625 N ALA A 42 -3.124 5.893 -7.711 1.00 0.00 N ATOM 626 CA ALA A 42 -3.707 4.572 -7.875 1.00 0.00 C ATOM 627 C ALA A 42 -3.458 3.750 -6.609 1.00 0.00 C ATOM 628 O ALA A 42 -4.296 2.939 -6.217 1.00 0.00 O ATOM 629 CB ALA A 42 -3.125 3.909 -9.125 1.00 0.00 C ATOM 0 H ALA A 42 -2.654 6.258 -8.540 1.00 0.00 H new ATOM 0 HA ALA A 42 -4.786 4.642 -8.016 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -3.562 2.918 -9.248 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -3.354 4.518 -10.000 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -2.044 3.818 -9.019 1.00 0.00 H new ATOM 635 N CYS A 43 -2.303 3.987 -6.005 1.00 0.00 N ATOM 636 CA CYS A 43 -1.934 3.278 -4.791 1.00 0.00 C ATOM 637 C CYS A 43 -2.681 3.914 -3.617 1.00 0.00 C ATOM 638 O CYS A 43 -3.415 3.233 -2.901 1.00 0.00 O ATOM 639 CB CYS A 43 -0.420 3.280 -4.573 1.00 0.00 C ATOM 640 SG CYS A 43 0.094 1.735 -3.738 1.00 0.00 S ATOM 0 H CYS A 43 -1.610 4.660 -6.333 1.00 0.00 H new ATOM 0 HA CYS A 43 -2.221 2.230 -4.877 1.00 0.00 H new ATOM 0 HB2 CYS A 43 0.093 3.374 -5.530 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -0.132 4.142 -3.971 1.00 0.00 H new ATOM 0 HG CYS A 43 0.761 0.993 -4.571 1.00 0.00 H new ATOM 646 N CYS A 44 -2.469 5.211 -3.455 1.00 0.00 N ATOM 647 CA CYS A 44 -3.113 5.947 -2.381 1.00 0.00 C ATOM 648 C CYS A 44 -4.574 5.500 -2.301 1.00 0.00 C ATOM 649 O CYS A 44 -5.054 5.122 -1.233 1.00 0.00 O ATOM 650 CB CYS A 44 -2.988 7.459 -2.576 1.00 0.00 C ATOM 651 SG CYS A 44 -4.042 8.336 -1.364 1.00 0.00 S ATOM 0 H CYS A 44 -1.860 5.772 -4.050 1.00 0.00 H new ATOM 0 HA CYS A 44 -2.615 5.727 -1.437 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -1.949 7.765 -2.455 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -3.284 7.729 -3.590 1.00 0.00 H new ATOM 0 HG CYS A 44 -3.927 9.619 -1.537 1.00 0.00 H new ATOM 657 N ALA A 45 -5.240 5.559 -3.444 1.00 0.00 N ATOM 658 CA ALA A 45 -6.637 5.165 -3.517 1.00 0.00 C ATOM 659 C ALA A 45 -6.834 3.855 -2.752 1.00 0.00 C ATOM 660 O ALA A 45 -7.803 3.706 -2.009 1.00 0.00 O ATOM 661 CB ALA A 45 -7.060 5.052 -4.984 1.00 0.00 C ATOM 0 H ALA A 45 -4.839 5.874 -4.327 1.00 0.00 H new ATOM 0 HA ALA A 45 -7.272 5.918 -3.051 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -8.108 4.756 -5.039 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -6.929 6.016 -5.476 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -6.445 4.303 -5.483 1.00 0.00 H new ATOM 667 N VAL A 46 -5.899 2.939 -2.959 1.00 0.00 N ATOM 668 CA VAL A 46 -5.958 1.647 -2.297 1.00 0.00 C ATOM 669 C VAL A 46 -5.452 1.791 -0.861 1.00 0.00 C ATOM 670 O VAL A 46 -6.175 1.492 0.089 1.00 0.00 O ATOM 671 CB VAL A 46 -5.175 0.609 -3.105 1.00 0.00 C ATOM 672 CG1 VAL A 46 -5.009 -0.690 -2.314 1.00 0.00 C ATOM 673 CG2 VAL A 46 -5.845 0.347 -4.456 1.00 0.00 C ATOM 0 H VAL A 46 -5.097 3.066 -3.576 1.00 0.00 H new ATOM 0 HA VAL A 46 -6.987 1.291 -2.245 1.00 0.00 H new ATOM 0 HB VAL A 46 -4.181 1.013 -3.297 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -4.449 -1.410 -2.911 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -4.468 -0.487 -1.390 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -5.991 -1.100 -2.077 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -5.269 -0.394 -5.010 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -6.856 -0.026 -4.294 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -5.888 1.275 -5.027 1.00 0.00 H new ATOM 683 N LEU A 47 -4.215 2.249 -0.746 1.00 0.00 N ATOM 684 CA LEU A 47 -3.604 2.437 0.559 1.00 0.00 C ATOM 685 C LEU A 47 -4.621 3.077 1.506 1.00 0.00 C ATOM 686 O LEU A 47 -4.558 2.877 2.718 1.00 0.00 O ATOM 687 CB LEU A 47 -2.300 3.227 0.432 1.00 0.00 C ATOM 688 CG LEU A 47 -1.106 2.462 -0.142 1.00 0.00 C ATOM 689 CD1 LEU A 47 0.013 3.421 -0.555 1.00 0.00 C ATOM 690 CD2 LEU A 47 -0.614 1.396 0.839 1.00 0.00 C ATOM 0 H LEU A 47 -3.618 2.496 -1.536 1.00 0.00 H new ATOM 0 HA LEU A 47 -3.326 1.476 0.991 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -2.485 4.097 -0.198 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -2.027 3.600 1.419 1.00 0.00 H new ATOM 0 HG LEU A 47 -1.434 1.943 -1.043 1.00 0.00 H new ATOM 0 HD11 LEU A 47 0.850 2.851 -0.960 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -0.359 4.109 -1.315 1.00 0.00 H new ATOM 0 HD13 LEU A 47 0.346 3.987 0.315 1.00 0.00 H new ATOM 0 HD21 LEU A 47 0.235 0.867 0.406 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -0.308 1.872 1.771 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -1.418 0.688 1.040 1.00 0.00 H new ATOM 702 N SER A 48 -5.535 3.834 0.917 1.00 0.00 N ATOM 703 CA SER A 48 -6.564 4.505 1.693 1.00 0.00 C ATOM 704 C SER A 48 -7.613 3.492 2.157 1.00 0.00 C ATOM 705 O SER A 48 -7.983 3.470 3.330 1.00 0.00 O ATOM 706 CB SER A 48 -7.226 5.621 0.882 1.00 0.00 C ATOM 707 OG SER A 48 -8.528 5.934 1.368 1.00 0.00 O ATOM 0 H SER A 48 -5.584 3.998 -0.089 1.00 0.00 H new ATOM 0 HA SER A 48 -6.094 4.958 2.566 1.00 0.00 H new ATOM 0 HB2 SER A 48 -6.602 6.514 0.917 1.00 0.00 H new ATOM 0 HB3 SER A 48 -7.292 5.319 -0.163 1.00 0.00 H new ATOM 0 HG SER A 48 -8.916 6.652 0.825 1.00 0.00 H new ATOM 713 N GLN A 49 -8.062 2.679 1.213 1.00 0.00 N ATOM 714 CA GLN A 49 -9.061 1.666 1.511 1.00 0.00 C ATOM 715 C GLN A 49 -8.420 0.489 2.247 1.00 0.00 C ATOM 716 O GLN A 49 -9.115 -0.303 2.883 1.00 0.00 O ATOM 717 CB GLN A 49 -9.764 1.198 0.235 1.00 0.00 C ATOM 718 CG GLN A 49 -8.984 0.067 -0.437 1.00 0.00 C ATOM 719 CD GLN A 49 -9.569 -0.261 -1.812 1.00 0.00 C ATOM 720 OE1 GLN A 49 -9.106 0.205 -2.840 1.00 0.00 O ATOM 721 NE2 GLN A 49 -10.610 -1.088 -1.774 1.00 0.00 N ATOM 0 H GLN A 49 -7.753 2.701 0.241 1.00 0.00 H new ATOM 0 HA GLN A 49 -9.816 2.108 2.161 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -10.771 0.858 0.474 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -9.866 2.035 -0.456 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -7.938 0.354 -0.542 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -9.009 -0.821 0.194 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -10.948 -1.442 -0.879 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -11.071 -1.368 -2.640 1.00 0.00 H new ATOM 730 N GLU A 50 -7.102 0.410 2.137 1.00 0.00 N ATOM 731 CA GLU A 50 -6.360 -0.658 2.785 1.00 0.00 C ATOM 732 C GLU A 50 -6.309 -0.428 4.297 1.00 0.00 C ATOM 733 O GLU A 50 -6.795 -1.251 5.071 1.00 0.00 O ATOM 734 CB GLU A 50 -4.951 -0.779 2.201 1.00 0.00 C ATOM 735 CG GLU A 50 -4.909 -1.821 1.082 1.00 0.00 C ATOM 736 CD GLU A 50 -3.884 -2.915 1.389 1.00 0.00 C ATOM 737 OE1 GLU A 50 -2.797 -2.551 1.886 1.00 0.00 O ATOM 738 OE2 GLU A 50 -4.212 -4.091 1.119 1.00 0.00 O ATOM 0 H GLU A 50 -6.529 1.068 1.609 1.00 0.00 H new ATOM 0 HA GLU A 50 -6.878 -1.599 2.598 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -4.629 0.188 1.814 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -4.250 -1.057 2.988 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -5.896 -2.267 0.958 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -4.658 -1.337 0.138 1.00 0.00 H new ATOM 745 N SER A 51 -5.715 0.696 4.673 1.00 0.00 N ATOM 746 CA SER A 51 -5.595 1.045 6.078 1.00 0.00 C ATOM 747 C SER A 51 -6.933 0.828 6.788 1.00 0.00 C ATOM 748 O SER A 51 -6.979 0.239 7.867 1.00 0.00 O ATOM 749 CB SER A 51 -5.132 2.493 6.248 1.00 0.00 C ATOM 750 OG SER A 51 -6.168 3.423 5.947 1.00 0.00 O ATOM 0 H SER A 51 -5.312 1.376 4.029 1.00 0.00 H new ATOM 0 HA SER A 51 -4.843 0.397 6.528 1.00 0.00 H new ATOM 0 HB2 SER A 51 -4.793 2.647 7.272 1.00 0.00 H new ATOM 0 HB3 SER A 51 -4.277 2.679 5.598 1.00 0.00 H new ATOM 0 HG SER A 51 -6.550 3.214 5.069 1.00 0.00 H new ATOM 756 N THR A 52 -7.988 1.316 6.153 1.00 0.00 N ATOM 757 CA THR A 52 -9.324 1.183 6.711 1.00 0.00 C ATOM 758 C THR A 52 -9.655 -0.290 6.955 1.00 0.00 C ATOM 759 O THR A 52 -10.431 -0.615 7.854 1.00 0.00 O ATOM 760 CB THR A 52 -10.303 1.877 5.762 1.00 0.00 C ATOM 761 OG1 THR A 52 -10.088 3.266 5.995 1.00 0.00 O ATOM 762 CG2 THR A 52 -11.763 1.654 6.162 1.00 0.00 C ATOM 0 H THR A 52 -7.946 1.804 5.258 1.00 0.00 H new ATOM 0 HA THR A 52 -9.396 1.666 7.686 1.00 0.00 H new ATOM 0 HB THR A 52 -10.144 1.512 4.747 1.00 0.00 H new ATOM 0 HG1 THR A 52 -10.682 3.790 5.418 1.00 0.00 H new ATOM 0 HG21 THR A 52 -12.416 2.167 5.456 1.00 0.00 H new ATOM 0 HG22 THR A 52 -11.984 0.587 6.151 1.00 0.00 H new ATOM 0 HG23 THR A 52 -11.930 2.049 7.164 1.00 0.00 H new ATOM 770 N ARG A 53 -9.052 -1.143 6.141 1.00 0.00 N ATOM 771 CA ARG A 53 -9.273 -2.574 6.257 1.00 0.00 C ATOM 772 C ARG A 53 -8.341 -3.171 7.314 1.00 0.00 C ATOM 773 O ARG A 53 -8.753 -4.021 8.101 1.00 0.00 O ATOM 774 CB ARG A 53 -9.036 -3.279 4.921 1.00 0.00 C ATOM 775 CG ARG A 53 -8.799 -4.777 5.125 1.00 0.00 C ATOM 776 CD ARG A 53 -9.140 -5.564 3.858 1.00 0.00 C ATOM 777 NE ARG A 53 -9.999 -6.721 4.196 1.00 0.00 N ATOM 778 CZ ARG A 53 -9.532 -7.908 4.605 1.00 0.00 C ATOM 779 NH1 ARG A 53 -8.212 -8.103 4.729 1.00 0.00 N ATOM 780 NH2 ARG A 53 -10.386 -8.901 4.890 1.00 0.00 N ATOM 0 H ARG A 53 -8.410 -0.870 5.397 1.00 0.00 H new ATOM 0 HA ARG A 53 -10.310 -2.726 6.555 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -9.897 -3.129 4.269 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -8.175 -2.836 4.420 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -7.757 -4.950 5.396 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -9.408 -5.135 5.955 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -9.651 -4.917 3.145 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -8.225 -5.909 3.377 1.00 0.00 H new ATOM 0 HE ARG A 53 -11.009 -6.607 4.112 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -7.562 -7.347 4.512 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -7.857 -9.007 5.041 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -11.391 -8.753 4.795 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -10.031 -9.805 5.201 1.00 0.00 H new ATOM 794 N TYR A 54 -7.102 -2.702 7.296 1.00 0.00 N ATOM 795 CA TYR A 54 -6.108 -3.179 8.243 1.00 0.00 C ATOM 796 C TYR A 54 -6.264 -2.486 9.598 1.00 0.00 C ATOM 797 O TYR A 54 -5.535 -2.787 10.541 1.00 0.00 O ATOM 798 CB TYR A 54 -4.748 -2.809 7.648 1.00 0.00 C ATOM 799 CG TYR A 54 -4.318 -3.696 6.477 1.00 0.00 C ATOM 800 CD1 TYR A 54 -5.145 -3.840 5.382 1.00 0.00 C ATOM 801 CD2 TYR A 54 -3.105 -4.352 6.518 1.00 0.00 C ATOM 802 CE1 TYR A 54 -4.741 -4.675 4.280 1.00 0.00 C ATOM 803 CE2 TYR A 54 -2.700 -5.187 5.416 1.00 0.00 C ATOM 804 CZ TYR A 54 -3.538 -5.307 4.352 1.00 0.00 C ATOM 805 OH TYR A 54 -3.157 -6.096 3.312 1.00 0.00 O ATOM 0 H TYR A 54 -6.764 -1.997 6.641 1.00 0.00 H new ATOM 0 HA TYR A 54 -6.216 -4.251 8.405 1.00 0.00 H new ATOM 0 HB2 TYR A 54 -4.780 -1.772 7.313 1.00 0.00 H new ATOM 0 HB3 TYR A 54 -3.992 -2.868 8.431 1.00 0.00 H new ATOM 0 HD1 TYR A 54 -6.095 -3.327 5.351 1.00 0.00 H new ATOM 0 HD2 TYR A 54 -2.459 -4.240 7.376 1.00 0.00 H new ATOM 0 HE1 TYR A 54 -5.378 -4.797 3.417 1.00 0.00 H new ATOM 0 HE2 TYR A 54 -1.753 -5.706 5.435 1.00 0.00 H new ATOM 0 HH TYR A 54 -3.394 -5.660 2.467 1.00 0.00 H new