USER MOD reduce.3.24.130724 H: found=0, std=0, add=292, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 293 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 18 ASN : amide:sc= -1.7 K(o=-5.1,f=-13!) USER MOD Set 1.2: A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 1.3: A 21 ASN : amide:sc= -0.193 K(o=-5.1,f=-6.4) USER MOD Set 1.4: A 52 ASN :FLIP amide:sc= -3.21! C(o=-6.4!,f=-5.1!) USER MOD Single : A 9 GLN : amide:sc= -0.237 K(o=-0.24,f=-2.4!) USER MOD Single : A 10 GLN : amide:sc= 0 K(o=0,f=-0.63) USER MOD Single : A 11 ASN : amide:sc= -0.203 K(o=-0.2,f=-1.7!) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= -4.72! C(o=-4.7!,f=-7.4!) USER MOD Single : A 26 GLN : amide:sc= -6.65! C(o=-6.6!,f=-8.6!) USER MOD Single : A 28 ASN : amide:sc= -0.262 X(o=-0.26,f=-0.076) USER MOD Single : A 32 GLN : amide:sc= -0.0233 X(o=-0.023,f=-0.032) USER MOD Single : A 33 SER OG : rot 75:sc= 0.28 USER MOD Single : A 41 SER OG : rot 110:sc= -1.49! USER MOD Single : A 43 ASN : amide:sc=-0.000671 X(o=-0.00067,f=0) USER MOD Single : A 49 GLN : amide:sc= -0.0378 K(o=-0.038,f=-1.7!) USER MOD Single : A 50 LYS NZ :NH3+ -150:sc= -0.105 (180deg=-1.37) USER MOD ----------------------------------------------------------------- ATOM 149 N GLN A 9 2.649 7.028 -2.698 1.00 0.00 N ATOM 150 CA GLN A 9 1.679 6.033 -3.150 1.00 0.00 C ATOM 151 C GLN A 9 2.348 4.925 -3.966 1.00 0.00 C ATOM 152 O GLN A 9 2.102 3.742 -3.737 1.00 0.00 O ATOM 153 CB GLN A 9 0.579 6.714 -3.971 1.00 0.00 C ATOM 154 CG GLN A 9 -0.344 5.753 -4.705 1.00 0.00 C ATOM 155 CD GLN A 9 -0.482 6.085 -6.178 1.00 0.00 C ATOM 156 OE1 GLN A 9 0.352 6.789 -6.747 1.00 0.00 O ATOM 157 NE2 GLN A 9 -1.538 5.577 -6.804 1.00 0.00 N ATOM 0 HA GLN A 9 1.235 5.568 -2.270 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -0.020 7.338 -3.307 1.00 0.00 H new ATOM 0 HB3 GLN A 9 1.045 7.379 -4.699 1.00 0.00 H new ATOM 0 HG2 GLN A 9 0.038 4.737 -4.600 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -1.329 5.774 -4.238 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -2.204 4.998 -6.293 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -1.682 5.766 -7.796 1.00 0.00 H new ATOM 166 N GLN A 10 3.192 5.312 -4.916 1.00 0.00 N ATOM 167 CA GLN A 10 3.886 4.342 -5.757 1.00 0.00 C ATOM 168 C GLN A 10 4.822 3.471 -4.924 1.00 0.00 C ATOM 169 O GLN A 10 4.807 2.242 -5.032 1.00 0.00 O ATOM 170 CB GLN A 10 4.675 5.058 -6.854 1.00 0.00 C ATOM 171 CG GLN A 10 3.888 5.252 -8.141 1.00 0.00 C ATOM 172 CD GLN A 10 4.662 6.035 -9.184 1.00 0.00 C ATOM 173 OE1 GLN A 10 5.893 6.009 -9.198 1.00 0.00 O ATOM 174 NE2 GLN A 10 3.943 6.724 -10.054 1.00 0.00 N ATOM 0 H GLN A 10 3.412 6.286 -5.123 1.00 0.00 H new ATOM 0 HA GLN A 10 3.138 3.699 -6.220 1.00 0.00 H new ATOM 0 HB2 GLN A 10 4.995 6.032 -6.483 1.00 0.00 H new ATOM 0 HB3 GLN A 10 5.578 4.487 -7.072 1.00 0.00 H new ATOM 0 HG2 GLN A 10 3.619 4.278 -8.549 1.00 0.00 H new ATOM 0 HG3 GLN A 10 2.956 5.772 -7.918 1.00 0.00 H new ATOM 0 HE21 GLN A 10 2.925 6.711 -9.998 1.00 0.00 H new ATOM 0 HE22 GLN A 10 4.407 7.268 -10.781 1.00 0.00 H new ATOM 183 N ASN A 11 5.634 4.114 -4.094 1.00 0.00 N ATOM 184 CA ASN A 11 6.577 3.401 -3.243 1.00 0.00 C ATOM 185 C ASN A 11 5.839 2.479 -2.276 1.00 0.00 C ATOM 186 O ASN A 11 6.369 1.447 -1.863 1.00 0.00 O ATOM 187 CB ASN A 11 7.446 4.397 -2.461 1.00 0.00 C ATOM 188 CG ASN A 11 8.920 4.252 -2.783 1.00 0.00 C ATOM 189 OD1 ASN A 11 9.368 3.200 -3.238 1.00 0.00 O ATOM 190 ND2 ASN A 11 9.684 5.313 -2.548 1.00 0.00 N ATOM 0 H ASN A 11 5.658 5.129 -3.992 1.00 0.00 H new ATOM 0 HA ASN A 11 7.220 2.793 -3.879 1.00 0.00 H new ATOM 0 HB2 ASN A 11 7.125 5.413 -2.690 1.00 0.00 H new ATOM 0 HB3 ASN A 11 7.294 4.247 -1.392 1.00 0.00 H new ATOM 0 HD21 ASN A 11 10.684 5.275 -2.746 1.00 0.00 H new ATOM 0 HD22 ASN A 11 9.271 6.165 -2.170 1.00 0.00 H new ATOM 197 N ALA A 12 4.617 2.856 -1.916 1.00 0.00 N ATOM 198 CA ALA A 12 3.817 2.060 -0.995 1.00 0.00 C ATOM 199 C ALA A 12 3.251 0.819 -1.687 1.00 0.00 C ATOM 200 O ALA A 12 3.021 -0.203 -1.045 1.00 0.00 O ATOM 201 CB ALA A 12 2.698 2.903 -0.395 1.00 0.00 C ATOM 0 H ALA A 12 4.160 3.706 -2.247 1.00 0.00 H new ATOM 0 HA ALA A 12 4.466 1.723 -0.187 1.00 0.00 H new ATOM 0 HB1 ALA A 12 2.110 2.293 0.291 1.00 0.00 H new ATOM 0 HB2 ALA A 12 3.128 3.746 0.147 1.00 0.00 H new ATOM 0 HB3 ALA A 12 2.055 3.274 -1.193 1.00 0.00 H new ATOM 207 N PHE A 13 3.041 0.908 -3.000 1.00 0.00 N ATOM 208 CA PHE A 13 2.514 -0.220 -3.772 1.00 0.00 C ATOM 209 C PHE A 13 3.407 -1.444 -3.602 1.00 0.00 C ATOM 210 O PHE A 13 2.935 -2.521 -3.236 1.00 0.00 O ATOM 211 CB PHE A 13 2.418 0.152 -5.253 1.00 0.00 C ATOM 212 CG PHE A 13 1.447 -0.696 -6.023 1.00 0.00 C ATOM 213 CD1 PHE A 13 1.639 -2.064 -6.136 1.00 0.00 C ATOM 214 CD2 PHE A 13 0.343 -0.126 -6.636 1.00 0.00 C ATOM 215 CE1 PHE A 13 0.749 -2.847 -6.844 1.00 0.00 C ATOM 216 CE2 PHE A 13 -0.552 -0.904 -7.345 1.00 0.00 C ATOM 217 CZ PHE A 13 -0.349 -2.267 -7.450 1.00 0.00 C ATOM 0 H PHE A 13 3.227 1.746 -3.551 1.00 0.00 H new ATOM 0 HA PHE A 13 1.517 -0.457 -3.400 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.122 1.198 -5.338 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.405 0.062 -5.706 1.00 0.00 H new ATOM 0 HD1 PHE A 13 2.495 -2.523 -5.664 1.00 0.00 H new ATOM 0 HD2 PHE A 13 0.180 0.939 -6.559 1.00 0.00 H new ATOM 0 HE1 PHE A 13 0.911 -3.912 -6.924 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -1.410 -0.447 -7.817 1.00 0.00 H new ATOM 0 HZ PHE A 13 -1.047 -2.877 -8.004 1.00 0.00 H new ATOM 227 N TYR A 14 4.700 -1.266 -3.856 1.00 0.00 N ATOM 228 CA TYR A 14 5.658 -2.358 -3.715 1.00 0.00 C ATOM 229 C TYR A 14 5.657 -2.878 -2.284 1.00 0.00 C ATOM 230 O TYR A 14 5.822 -4.073 -2.052 1.00 0.00 O ATOM 231 CB TYR A 14 7.062 -1.892 -4.113 1.00 0.00 C ATOM 232 CG TYR A 14 7.570 -2.524 -5.390 1.00 0.00 C ATOM 233 CD1 TYR A 14 8.125 -3.798 -5.384 1.00 0.00 C ATOM 234 CD2 TYR A 14 7.494 -1.847 -6.600 1.00 0.00 C ATOM 235 CE1 TYR A 14 8.589 -4.377 -6.546 1.00 0.00 C ATOM 236 CE2 TYR A 14 7.959 -2.421 -7.769 1.00 0.00 C ATOM 237 CZ TYR A 14 8.505 -3.686 -7.737 1.00 0.00 C ATOM 238 OH TYR A 14 8.966 -4.259 -8.896 1.00 0.00 O ATOM 0 H TYR A 14 5.107 -0.381 -4.159 1.00 0.00 H new ATOM 0 HA TYR A 14 5.362 -3.169 -4.381 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.056 -0.808 -4.231 1.00 0.00 H new ATOM 0 HB3 TYR A 14 7.755 -2.121 -3.303 1.00 0.00 H new ATOM 0 HD1 TYR A 14 8.194 -4.343 -4.454 1.00 0.00 H new ATOM 0 HD2 TYR A 14 7.065 -0.856 -6.629 1.00 0.00 H new ATOM 0 HE1 TYR A 14 9.017 -5.368 -6.524 1.00 0.00 H new ATOM 0 HE2 TYR A 14 7.895 -1.881 -8.702 1.00 0.00 H new ATOM 0 HH TYR A 14 8.831 -3.640 -9.643 1.00 0.00 H new ATOM 248 N GLU A 15 5.448 -1.976 -1.327 1.00 0.00 N ATOM 249 CA GLU A 15 5.397 -2.359 0.078 1.00 0.00 C ATOM 250 C GLU A 15 4.119 -3.137 0.337 1.00 0.00 C ATOM 251 O GLU A 15 4.157 -4.237 0.879 1.00 0.00 O ATOM 252 CB GLU A 15 5.467 -1.127 0.977 1.00 0.00 C ATOM 253 CG GLU A 15 6.675 -0.245 0.706 1.00 0.00 C ATOM 254 CD GLU A 15 7.467 0.064 1.962 1.00 0.00 C ATOM 255 OE1 GLU A 15 8.355 -0.739 2.315 1.00 0.00 O ATOM 256 OE2 GLU A 15 7.197 1.108 2.592 1.00 0.00 O ATOM 0 H GLU A 15 5.312 -0.980 -1.500 1.00 0.00 H new ATOM 0 HA GLU A 15 6.256 -2.989 0.309 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.560 -0.538 0.843 1.00 0.00 H new ATOM 0 HB3 GLU A 15 5.488 -1.448 2.018 1.00 0.00 H new ATOM 0 HG2 GLU A 15 7.325 -0.738 -0.017 1.00 0.00 H new ATOM 0 HG3 GLU A 15 6.344 0.689 0.251 1.00 0.00 H new ATOM 263 N VAL A 16 2.989 -2.579 -0.105 1.00 0.00 N ATOM 264 CA VAL A 16 1.699 -3.253 0.029 1.00 0.00 C ATOM 265 C VAL A 16 1.878 -4.712 -0.334 1.00 0.00 C ATOM 266 O VAL A 16 1.392 -5.622 0.338 1.00 0.00 O ATOM 267 CB VAL A 16 0.667 -2.646 -0.930 1.00 0.00 C ATOM 268 CG1 VAL A 16 -0.641 -3.410 -0.861 1.00 0.00 C ATOM 269 CG2 VAL A 16 0.457 -1.170 -0.634 1.00 0.00 C ATOM 0 H VAL A 16 2.943 -1.666 -0.557 1.00 0.00 H new ATOM 0 HA VAL A 16 1.347 -3.139 1.054 1.00 0.00 H new ATOM 0 HB VAL A 16 1.052 -2.730 -1.946 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -1.360 -2.964 -1.548 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -0.470 -4.450 -1.139 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -1.035 -3.366 0.154 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -0.279 -0.761 -1.326 1.00 0.00 H new ATOM 0 HG22 VAL A 16 0.098 -1.051 0.388 1.00 0.00 H new ATOM 0 HG23 VAL A 16 1.401 -0.637 -0.751 1.00 0.00 H new ATOM 279 N LEU A 17 2.616 -4.894 -1.414 1.00 0.00 N ATOM 280 CA LEU A 17 2.942 -6.199 -1.937 1.00 0.00 C ATOM 281 C LEU A 17 4.054 -6.827 -1.093 1.00 0.00 C ATOM 282 O LEU A 17 4.042 -8.022 -0.794 1.00 0.00 O ATOM 283 CB LEU A 17 3.396 -6.035 -3.377 1.00 0.00 C ATOM 284 CG LEU A 17 2.317 -5.547 -4.338 1.00 0.00 C ATOM 285 CD1 LEU A 17 2.837 -5.586 -5.761 1.00 0.00 C ATOM 286 CD2 LEU A 17 1.060 -6.391 -4.213 1.00 0.00 C ATOM 0 H LEU A 17 3.009 -4.125 -1.957 1.00 0.00 H new ATOM 0 HA LEU A 17 2.072 -6.854 -1.900 1.00 0.00 H new ATOM 0 HB2 LEU A 17 4.229 -5.333 -3.402 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.775 -6.992 -3.735 1.00 0.00 H new ATOM 0 HG LEU A 17 2.062 -4.519 -4.080 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.061 -5.236 -6.442 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.712 -4.942 -5.846 1.00 0.00 H new ATOM 0 HD13 LEU A 17 3.113 -6.608 -6.020 1.00 0.00 H new ATOM 0 HD21 LEU A 17 0.305 -6.024 -4.908 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.294 -7.430 -4.447 1.00 0.00 H new ATOM 0 HD23 LEU A 17 0.678 -6.326 -3.194 1.00 0.00 H new ATOM 298 N ASN A 18 5.007 -5.977 -0.710 1.00 0.00 N ATOM 299 CA ASN A 18 6.154 -6.352 0.114 1.00 0.00 C ATOM 300 C ASN A 18 6.747 -7.703 -0.278 1.00 0.00 C ATOM 301 O ASN A 18 7.622 -7.783 -1.142 1.00 0.00 O ATOM 302 CB ASN A 18 5.767 -6.341 1.602 1.00 0.00 C ATOM 303 CG ASN A 18 6.844 -6.933 2.495 1.00 0.00 C ATOM 304 OD1 ASN A 18 6.657 -7.993 3.092 1.00 0.00 O ATOM 305 ND2 ASN A 18 7.977 -6.248 2.588 1.00 0.00 N ATOM 0 H ASN A 18 5.002 -4.990 -0.969 1.00 0.00 H new ATOM 0 HA ASN A 18 6.931 -5.608 -0.062 1.00 0.00 H new ATOM 0 HB2 ASN A 18 5.567 -5.316 1.913 1.00 0.00 H new ATOM 0 HB3 ASN A 18 4.842 -6.901 1.736 1.00 0.00 H new ATOM 0 HD21 ASN A 18 8.737 -6.596 3.173 1.00 0.00 H new ATOM 0 HD22 ASN A 18 8.088 -5.373 2.075 1.00 0.00 H new ATOM 312 N MET A 19 6.298 -8.755 0.390 1.00 0.00 N ATOM 313 CA MET A 19 6.817 -10.098 0.143 1.00 0.00 C ATOM 314 C MET A 19 5.732 -11.056 -0.350 1.00 0.00 C ATOM 315 O MET A 19 4.560 -10.693 -0.437 1.00 0.00 O ATOM 316 CB MET A 19 7.448 -10.646 1.426 1.00 0.00 C ATOM 317 CG MET A 19 8.966 -10.590 1.429 1.00 0.00 C ATOM 318 SD MET A 19 9.683 -11.239 2.952 1.00 0.00 S ATOM 319 CE MET A 19 10.129 -9.721 3.791 1.00 0.00 C ATOM 0 H MET A 19 5.575 -8.708 1.108 1.00 0.00 H new ATOM 0 HA MET A 19 7.567 -10.023 -0.644 1.00 0.00 H new ATOM 0 HB2 MET A 19 7.070 -10.080 2.277 1.00 0.00 H new ATOM 0 HB3 MET A 19 7.131 -11.680 1.564 1.00 0.00 H new ATOM 0 HG2 MET A 19 9.348 -11.158 0.581 1.00 0.00 H new ATOM 0 HG3 MET A 19 9.288 -9.558 1.292 1.00 0.00 H new ATOM 0 HE1 MET A 19 10.586 -9.957 4.752 1.00 0.00 H new ATOM 0 HE2 MET A 19 10.838 -9.162 3.180 1.00 0.00 H new ATOM 0 HE3 MET A 19 9.235 -9.119 3.953 1.00 0.00 H new ATOM 329 N PRO A 20 6.124 -12.305 -0.675 1.00 0.00 N ATOM 330 CA PRO A 20 5.196 -13.333 -1.158 1.00 0.00 C ATOM 331 C PRO A 20 4.235 -13.806 -0.070 1.00 0.00 C ATOM 332 O PRO A 20 3.127 -14.250 -0.365 1.00 0.00 O ATOM 333 CB PRO A 20 6.114 -14.489 -1.593 1.00 0.00 C ATOM 334 CG PRO A 20 7.492 -13.917 -1.614 1.00 0.00 C ATOM 335 CD PRO A 20 7.499 -12.814 -0.600 1.00 0.00 C ATOM 0 HA PRO A 20 4.563 -12.953 -1.960 1.00 0.00 H new ATOM 0 HB2 PRO A 20 6.047 -15.326 -0.898 1.00 0.00 H new ATOM 0 HB3 PRO A 20 5.831 -14.867 -2.575 1.00 0.00 H new ATOM 0 HG2 PRO A 20 8.233 -14.677 -1.368 1.00 0.00 H new ATOM 0 HG3 PRO A 20 7.741 -13.537 -2.605 1.00 0.00 H new ATOM 0 HD2 PRO A 20 7.742 -13.181 0.397 1.00 0.00 H new ATOM 0 HD3 PRO A 20 8.231 -12.044 -0.843 1.00 0.00 H new ATOM 343 N ASN A 21 4.665 -13.705 1.191 1.00 0.00 N ATOM 344 CA ASN A 21 3.835 -14.122 2.323 1.00 0.00 C ATOM 345 C ASN A 21 2.404 -13.625 2.145 1.00 0.00 C ATOM 346 O ASN A 21 1.447 -14.285 2.552 1.00 0.00 O ATOM 347 CB ASN A 21 4.414 -13.592 3.635 1.00 0.00 C ATOM 348 CG ASN A 21 5.897 -13.876 3.769 1.00 0.00 C ATOM 349 OD1 ASN A 21 6.717 -12.956 3.793 1.00 0.00 O ATOM 350 ND2 ASN A 21 6.250 -15.153 3.854 1.00 0.00 N ATOM 0 H ASN A 21 5.580 -13.339 1.452 1.00 0.00 H new ATOM 0 HA ASN A 21 3.827 -15.211 2.359 1.00 0.00 H new ATOM 0 HB2 ASN A 21 4.246 -12.517 3.695 1.00 0.00 H new ATOM 0 HB3 ASN A 21 3.883 -14.045 4.472 1.00 0.00 H new ATOM 0 HD21 ASN A 21 7.234 -15.405 3.943 1.00 0.00 H new ATOM 0 HD22 ASN A 21 5.537 -15.882 3.830 1.00 0.00 H new ATOM 357 N LEU A 22 2.276 -12.466 1.513 1.00 0.00 N ATOM 358 CA LEU A 22 0.981 -11.869 1.245 1.00 0.00 C ATOM 359 C LEU A 22 0.771 -11.760 -0.262 1.00 0.00 C ATOM 360 O LEU A 22 1.290 -12.580 -1.020 1.00 0.00 O ATOM 361 CB LEU A 22 0.895 -10.499 1.898 1.00 0.00 C ATOM 362 CG LEU A 22 -0.359 -10.265 2.741 1.00 0.00 C ATOM 363 CD1 LEU A 22 -0.391 -8.832 3.218 1.00 0.00 C ATOM 364 CD2 LEU A 22 -1.619 -10.597 1.954 1.00 0.00 C ATOM 0 H LEU A 22 3.066 -11.917 1.174 1.00 0.00 H new ATOM 0 HA LEU A 22 0.197 -12.499 1.665 1.00 0.00 H new ATOM 0 HB2 LEU A 22 1.772 -10.358 2.530 1.00 0.00 H new ATOM 0 HB3 LEU A 22 0.939 -9.738 1.119 1.00 0.00 H new ATOM 0 HG LEU A 22 -0.326 -10.928 3.605 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -1.286 -8.668 3.818 1.00 0.00 H new ATOM 0 HD12 LEU A 22 0.493 -8.630 3.822 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -0.404 -8.162 2.358 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -2.495 -10.421 2.578 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -1.672 -9.964 1.068 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -1.594 -11.644 1.651 1.00 0.00 H new ATOM 376 N ASN A 23 0.023 -10.742 -0.688 1.00 0.00 N ATOM 377 CA ASN A 23 -0.250 -10.497 -2.108 1.00 0.00 C ATOM 378 C ASN A 23 -1.551 -11.154 -2.544 1.00 0.00 C ATOM 379 O ASN A 23 -1.622 -11.790 -3.596 1.00 0.00 O ATOM 380 CB ASN A 23 0.901 -10.970 -3.006 1.00 0.00 C ATOM 381 CG ASN A 23 0.757 -10.476 -4.432 1.00 0.00 C ATOM 382 OD1 ASN A 23 1.078 -9.327 -4.738 1.00 0.00 O ATOM 383 ND2 ASN A 23 0.273 -11.343 -5.313 1.00 0.00 N ATOM 0 H ASN A 23 -0.411 -10.064 -0.061 1.00 0.00 H new ATOM 0 HA ASN A 23 -0.346 -9.417 -2.223 1.00 0.00 H new ATOM 0 HB2 ASN A 23 1.848 -10.618 -2.596 1.00 0.00 H new ATOM 0 HB3 ASN A 23 0.937 -12.059 -3.003 1.00 0.00 H new ATOM 0 HD21 ASN A 23 0.154 -11.067 -6.288 1.00 0.00 H new ATOM 0 HD22 ASN A 23 0.020 -12.285 -5.015 1.00 0.00 H new ATOM 390 N GLU A 24 -2.584 -10.977 -1.734 1.00 0.00 N ATOM 391 CA GLU A 24 -3.896 -11.531 -2.035 1.00 0.00 C ATOM 392 C GLU A 24 -5.018 -10.522 -1.762 1.00 0.00 C ATOM 393 O GLU A 24 -5.440 -9.794 -2.660 1.00 0.00 O ATOM 394 CB GLU A 24 -4.117 -12.823 -1.236 1.00 0.00 C ATOM 395 CG GLU A 24 -5.571 -13.270 -1.172 1.00 0.00 C ATOM 396 CD GLU A 24 -5.709 -14.771 -1.014 1.00 0.00 C ATOM 397 OE1 GLU A 24 -5.363 -15.292 0.064 1.00 0.00 O ATOM 398 OE2 GLU A 24 -6.168 -15.424 -1.972 1.00 0.00 O ATOM 0 H GLU A 24 -2.539 -10.452 -0.860 1.00 0.00 H new ATOM 0 HA GLU A 24 -3.926 -11.763 -3.100 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -3.522 -13.620 -1.682 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -3.747 -12.678 -0.221 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -6.064 -12.773 -0.337 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -6.085 -12.954 -2.080 1.00 0.00 H new ATOM 405 N ASP A 25 -5.513 -10.505 -0.531 1.00 0.00 N ATOM 406 CA ASP A 25 -6.605 -9.615 -0.143 1.00 0.00 C ATOM 407 C ASP A 25 -6.114 -8.273 0.392 1.00 0.00 C ATOM 408 O ASP A 25 -6.576 -7.211 -0.019 1.00 0.00 O ATOM 409 CB ASP A 25 -7.442 -10.302 0.929 1.00 0.00 C ATOM 410 CG ASP A 25 -8.705 -9.536 1.261 1.00 0.00 C ATOM 411 OD1 ASP A 25 -9.552 -9.374 0.361 1.00 0.00 O ATOM 412 OD2 ASP A 25 -8.849 -9.097 2.420 1.00 0.00 O ATOM 0 H ASP A 25 -5.173 -11.102 0.223 1.00 0.00 H new ATOM 0 HA ASP A 25 -7.194 -9.410 -1.037 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -7.707 -11.304 0.591 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -6.844 -10.418 1.833 1.00 0.00 H new ATOM 417 N GLN A 26 -5.207 -8.352 1.353 1.00 0.00 N ATOM 418 CA GLN A 26 -4.652 -7.180 2.029 1.00 0.00 C ATOM 419 C GLN A 26 -4.379 -6.013 1.100 1.00 0.00 C ATOM 420 O GLN A 26 -4.623 -4.859 1.449 1.00 0.00 O ATOM 421 CB GLN A 26 -3.359 -7.562 2.734 1.00 0.00 C ATOM 422 CG GLN A 26 -3.552 -7.934 4.193 1.00 0.00 C ATOM 423 CD GLN A 26 -4.131 -6.798 5.012 1.00 0.00 C ATOM 424 OE1 GLN A 26 -4.075 -5.637 4.608 1.00 0.00 O ATOM 425 NE2 GLN A 26 -4.695 -7.128 6.167 1.00 0.00 N ATOM 0 H GLN A 26 -4.829 -9.237 1.692 1.00 0.00 H new ATOM 0 HA GLN A 26 -5.409 -6.851 2.741 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -2.903 -8.402 2.210 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -2.659 -6.729 2.669 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -4.213 -8.798 4.259 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -2.594 -8.232 4.618 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -4.719 -8.104 6.462 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -5.105 -6.406 6.759 1.00 0.00 H new ATOM 434 N ARG A 27 -3.851 -6.315 -0.061 1.00 0.00 N ATOM 435 CA ARG A 27 -3.517 -5.274 -1.020 1.00 0.00 C ATOM 436 C ARG A 27 -4.738 -4.835 -1.797 1.00 0.00 C ATOM 437 O ARG A 27 -4.789 -3.716 -2.296 1.00 0.00 O ATOM 438 CB ARG A 27 -2.416 -5.735 -1.961 1.00 0.00 C ATOM 439 CG ARG A 27 -1.270 -6.420 -1.234 1.00 0.00 C ATOM 440 CD ARG A 27 -1.626 -7.850 -0.871 1.00 0.00 C ATOM 441 NE ARG A 27 -2.556 -8.441 -1.842 1.00 0.00 N ATOM 442 CZ ARG A 27 -2.347 -8.483 -3.164 1.00 0.00 C ATOM 443 NH1 ARG A 27 -1.199 -8.070 -3.678 1.00 0.00 N ATOM 444 NH2 ARG A 27 -3.284 -8.960 -3.972 1.00 0.00 N ATOM 0 H ARG A 27 -3.642 -7.264 -0.369 1.00 0.00 H new ATOM 0 HA ARG A 27 -3.148 -4.414 -0.461 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -2.836 -6.421 -2.696 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -2.030 -4.876 -2.510 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -0.380 -6.413 -1.864 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -1.025 -5.863 -0.330 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -0.718 -8.451 -0.825 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -2.074 -7.873 0.122 1.00 0.00 H new ATOM 0 HE ARG A 27 -3.421 -8.847 -1.485 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -0.464 -7.716 -3.066 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -1.049 -8.106 -4.686 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -4.167 -9.296 -3.587 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -3.122 -8.991 -4.979 1.00 0.00 H new ATOM 458 N ASN A 28 -5.739 -5.700 -1.890 1.00 0.00 N ATOM 459 CA ASN A 28 -6.951 -5.329 -2.599 1.00 0.00 C ATOM 460 C ASN A 28 -7.472 -3.999 -2.054 1.00 0.00 C ATOM 461 O ASN A 28 -7.864 -3.108 -2.809 1.00 0.00 O ATOM 462 CB ASN A 28 -8.016 -6.418 -2.454 1.00 0.00 C ATOM 463 CG ASN A 28 -8.879 -6.548 -3.692 1.00 0.00 C ATOM 464 OD1 ASN A 28 -10.106 -6.466 -3.620 1.00 0.00 O ATOM 465 ND2 ASN A 28 -8.242 -6.753 -4.840 1.00 0.00 N ATOM 0 H ASN A 28 -5.737 -6.640 -1.494 1.00 0.00 H new ATOM 0 HA ASN A 28 -6.723 -5.219 -3.659 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -7.531 -7.373 -2.250 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -8.648 -6.192 -1.595 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -8.771 -6.849 -5.707 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -7.224 -6.814 -4.854 1.00 0.00 H new ATOM 472 N ALA A 29 -7.436 -3.869 -0.730 1.00 0.00 N ATOM 473 CA ALA A 29 -7.875 -2.649 -0.070 1.00 0.00 C ATOM 474 C ALA A 29 -6.719 -1.666 0.071 1.00 0.00 C ATOM 475 O ALA A 29 -6.913 -0.452 0.025 1.00 0.00 O ATOM 476 CB ALA A 29 -8.468 -2.967 1.295 1.00 0.00 C ATOM 0 H ALA A 29 -7.106 -4.596 -0.095 1.00 0.00 H new ATOM 0 HA ALA A 29 -8.646 -2.186 -0.686 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -8.791 -2.044 1.775 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -9.323 -3.632 1.174 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -7.715 -3.454 1.915 1.00 0.00 H new ATOM 482 N PHE A 30 -5.511 -2.202 0.234 1.00 0.00 N ATOM 483 CA PHE A 30 -4.323 -1.371 0.373 1.00 0.00 C ATOM 484 C PHE A 30 -3.969 -0.716 -0.955 1.00 0.00 C ATOM 485 O PHE A 30 -3.787 0.497 -1.021 1.00 0.00 O ATOM 486 CB PHE A 30 -3.148 -2.196 0.909 1.00 0.00 C ATOM 487 CG PHE A 30 -3.108 -2.248 2.402 1.00 0.00 C ATOM 488 CD1 PHE A 30 -4.251 -2.504 3.146 1.00 0.00 C ATOM 489 CD2 PHE A 30 -1.921 -2.019 3.064 1.00 0.00 C ATOM 490 CE1 PHE A 30 -4.198 -2.530 4.524 1.00 0.00 C ATOM 491 CE2 PHE A 30 -1.864 -2.039 4.432 1.00 0.00 C ATOM 492 CZ PHE A 30 -3.002 -2.295 5.171 1.00 0.00 C ATOM 0 H PHE A 30 -5.332 -3.205 0.273 1.00 0.00 H new ATOM 0 HA PHE A 30 -4.537 -0.581 1.093 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -3.214 -3.211 0.517 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -2.214 -1.772 0.540 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -5.189 -2.684 2.642 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -1.024 -1.821 2.496 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -5.091 -2.734 5.096 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -0.926 -1.854 4.934 1.00 0.00 H new ATOM 0 HZ PHE A 30 -2.956 -2.311 6.250 1.00 0.00 H new ATOM 502 N ILE A 31 -3.910 -1.505 -2.025 1.00 0.00 N ATOM 503 CA ILE A 31 -3.619 -0.963 -3.337 1.00 0.00 C ATOM 504 C ILE A 31 -4.577 0.188 -3.625 1.00 0.00 C ATOM 505 O ILE A 31 -4.184 1.226 -4.156 1.00 0.00 O ATOM 506 CB ILE A 31 -3.762 -2.036 -4.436 1.00 0.00 C ATOM 507 CG1 ILE A 31 -2.853 -3.234 -4.143 1.00 0.00 C ATOM 508 CG2 ILE A 31 -3.430 -1.434 -5.786 1.00 0.00 C ATOM 509 CD1 ILE A 31 -3.393 -4.544 -4.677 1.00 0.00 C ATOM 0 H ILE A 31 -4.060 -2.514 -2.004 1.00 0.00 H new ATOM 0 HA ILE A 31 -2.588 -0.611 -3.342 1.00 0.00 H new ATOM 0 HB ILE A 31 -4.793 -2.390 -4.450 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -1.871 -3.050 -4.578 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -2.713 -3.320 -3.065 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -3.532 -2.196 -6.559 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -4.113 -0.611 -5.995 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -2.405 -1.062 -5.776 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -2.700 -5.349 -4.434 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -4.362 -4.750 -4.223 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -3.506 -4.477 -5.759 1.00 0.00 H new ATOM 521 N GLN A 32 -5.840 -0.004 -3.242 1.00 0.00 N ATOM 522 CA GLN A 32 -6.856 1.022 -3.427 1.00 0.00 C ATOM 523 C GLN A 32 -6.605 2.182 -2.466 1.00 0.00 C ATOM 524 O GLN A 32 -6.833 3.344 -2.805 1.00 0.00 O ATOM 525 CB GLN A 32 -8.251 0.440 -3.196 1.00 0.00 C ATOM 526 CG GLN A 32 -9.369 1.453 -3.372 1.00 0.00 C ATOM 527 CD GLN A 32 -9.538 1.889 -4.813 1.00 0.00 C ATOM 528 OE1 GLN A 32 -9.739 1.066 -5.705 1.00 0.00 O ATOM 529 NE2 GLN A 32 -9.459 3.194 -5.048 1.00 0.00 N ATOM 0 H GLN A 32 -6.179 -0.860 -2.803 1.00 0.00 H new ATOM 0 HA GLN A 32 -6.800 1.390 -4.451 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -8.409 -0.387 -3.888 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -8.301 0.027 -2.188 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -10.304 1.022 -3.014 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -9.163 2.327 -2.754 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -9.291 3.842 -4.278 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -9.566 3.548 -5.998 1.00 0.00 H new ATOM 538 N SER A 33 -6.120 1.855 -1.268 1.00 0.00 N ATOM 539 CA SER A 33 -5.820 2.867 -0.258 1.00 0.00 C ATOM 540 C SER A 33 -4.779 3.845 -0.784 1.00 0.00 C ATOM 541 O SER A 33 -4.802 5.031 -0.458 1.00 0.00 O ATOM 542 CB SER A 33 -5.317 2.208 1.023 1.00 0.00 C ATOM 543 OG SER A 33 -6.395 1.844 1.866 1.00 0.00 O ATOM 0 H SER A 33 -5.927 0.897 -0.974 1.00 0.00 H new ATOM 0 HA SER A 33 -6.736 3.413 -0.034 1.00 0.00 H new ATOM 0 HB2 SER A 33 -4.731 1.323 0.775 1.00 0.00 H new ATOM 0 HB3 SER A 33 -4.653 2.892 1.551 1.00 0.00 H new ATOM 0 HG SER A 33 -6.841 1.051 1.502 1.00 0.00 H new ATOM 656 N SER A 41 -0.638 6.674 2.018 1.00 0.00 N ATOM 657 CA SER A 41 0.057 5.589 1.349 1.00 0.00 C ATOM 658 C SER A 41 1.147 5.015 2.243 1.00 0.00 C ATOM 659 O SER A 41 1.551 3.865 2.092 1.00 0.00 O ATOM 660 CB SER A 41 0.630 6.049 0.013 1.00 0.00 C ATOM 661 OG SER A 41 -0.357 5.989 -1.002 1.00 0.00 O ATOM 0 HA SER A 41 -0.665 4.798 1.147 1.00 0.00 H new ATOM 0 HB2 SER A 41 1.004 7.069 0.104 1.00 0.00 H new ATOM 0 HB3 SER A 41 1.478 5.421 -0.260 1.00 0.00 H new ATOM 0 HG SER A 41 -0.611 6.898 -1.265 1.00 0.00 H new ATOM 667 N ALA A 42 1.595 5.810 3.198 1.00 0.00 N ATOM 668 CA ALA A 42 2.599 5.353 4.135 1.00 0.00 C ATOM 669 C ALA A 42 1.965 4.360 5.108 1.00 0.00 C ATOM 670 O ALA A 42 2.649 3.531 5.707 1.00 0.00 O ATOM 671 CB ALA A 42 3.222 6.525 4.877 1.00 0.00 C ATOM 0 H ALA A 42 1.280 6.769 3.343 1.00 0.00 H new ATOM 0 HA ALA A 42 3.399 4.853 3.589 1.00 0.00 H new ATOM 0 HB1 ALA A 42 3.973 6.156 5.575 1.00 0.00 H new ATOM 0 HB2 ALA A 42 3.692 7.200 4.162 1.00 0.00 H new ATOM 0 HB3 ALA A 42 2.448 7.060 5.427 1.00 0.00 H new ATOM 677 N ASN A 43 0.640 4.454 5.249 1.00 0.00 N ATOM 678 CA ASN A 43 -0.112 3.571 6.132 1.00 0.00 C ATOM 679 C ASN A 43 -0.213 2.195 5.506 1.00 0.00 C ATOM 680 O ASN A 43 0.043 1.175 6.147 1.00 0.00 O ATOM 681 CB ASN A 43 -1.519 4.130 6.337 1.00 0.00 C ATOM 682 CG ASN A 43 -1.651 4.923 7.623 1.00 0.00 C ATOM 683 OD1 ASN A 43 -2.557 4.686 8.421 1.00 0.00 O ATOM 684 ND2 ASN A 43 -0.745 5.872 7.828 1.00 0.00 N ATOM 0 H ASN A 43 0.066 5.139 4.757 1.00 0.00 H new ATOM 0 HA ASN A 43 0.400 3.502 7.092 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -1.779 4.769 5.493 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -2.235 3.308 6.347 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -0.783 6.439 8.675 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -0.011 6.034 7.139 1.00 0.00 H new ATOM 691 N VAL A 44 -0.578 2.191 4.234 1.00 0.00 N ATOM 692 CA VAL A 44 -0.710 0.964 3.474 1.00 0.00 C ATOM 693 C VAL A 44 0.595 0.178 3.494 1.00 0.00 C ATOM 694 O VAL A 44 0.608 -1.018 3.768 1.00 0.00 O ATOM 695 CB VAL A 44 -1.115 1.231 2.011 1.00 0.00 C ATOM 696 CG1 VAL A 44 -2.615 1.123 1.855 1.00 0.00 C ATOM 697 CG2 VAL A 44 -0.649 2.589 1.521 1.00 0.00 C ATOM 0 H VAL A 44 -0.790 3.036 3.703 1.00 0.00 H new ATOM 0 HA VAL A 44 -1.500 0.383 3.949 1.00 0.00 H new ATOM 0 HB VAL A 44 -0.623 0.473 1.402 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -2.888 1.314 0.817 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -2.939 0.121 2.137 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -3.101 1.856 2.498 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -0.959 2.728 0.485 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -1.090 3.370 2.140 1.00 0.00 H new ATOM 0 HG23 VAL A 44 0.438 2.646 1.585 1.00 0.00 H new ATOM 707 N LEU A 45 1.693 0.870 3.217 1.00 0.00 N ATOM 708 CA LEU A 45 3.010 0.248 3.214 1.00 0.00 C ATOM 709 C LEU A 45 3.431 -0.091 4.635 1.00 0.00 C ATOM 710 O LEU A 45 3.969 -1.168 4.894 1.00 0.00 O ATOM 711 CB LEU A 45 4.049 1.158 2.548 1.00 0.00 C ATOM 712 CG LEU A 45 4.256 2.530 3.200 1.00 0.00 C ATOM 713 CD1 LEU A 45 5.169 2.416 4.413 1.00 0.00 C ATOM 714 CD2 LEU A 45 4.839 3.511 2.189 1.00 0.00 C ATOM 0 H LEU A 45 1.697 1.865 2.991 1.00 0.00 H new ATOM 0 HA LEU A 45 2.952 -0.673 2.634 1.00 0.00 H new ATOM 0 HB2 LEU A 45 5.006 0.636 2.535 1.00 0.00 H new ATOM 0 HB3 LEU A 45 3.756 1.312 1.509 1.00 0.00 H new ATOM 0 HG LEU A 45 3.288 2.903 3.533 1.00 0.00 H new ATOM 0 HD11 LEU A 45 5.303 3.400 4.861 1.00 0.00 H new ATOM 0 HD12 LEU A 45 4.721 1.743 5.144 1.00 0.00 H new ATOM 0 HD13 LEU A 45 6.138 2.023 4.104 1.00 0.00 H new ATOM 0 HD21 LEU A 45 4.981 4.482 2.664 1.00 0.00 H new ATOM 0 HD22 LEU A 45 5.799 3.138 1.832 1.00 0.00 H new ATOM 0 HD23 LEU A 45 4.154 3.616 1.347 1.00 0.00 H new ATOM 725 N ALA A 46 3.167 0.827 5.563 1.00 0.00 N ATOM 726 CA ALA A 46 3.503 0.607 6.962 1.00 0.00 C ATOM 727 C ALA A 46 2.914 -0.717 7.423 1.00 0.00 C ATOM 728 O ALA A 46 3.611 -1.576 7.974 1.00 0.00 O ATOM 729 CB ALA A 46 2.990 1.752 7.821 1.00 0.00 C ATOM 0 H ALA A 46 2.724 1.725 5.370 1.00 0.00 H new ATOM 0 HA ALA A 46 4.587 0.569 7.068 1.00 0.00 H new ATOM 0 HB1 ALA A 46 3.251 1.570 8.864 1.00 0.00 H new ATOM 0 HB2 ALA A 46 3.445 2.686 7.491 1.00 0.00 H new ATOM 0 HB3 ALA A 46 1.907 1.822 7.725 1.00 0.00 H new ATOM 735 N GLU A 47 1.628 -0.895 7.156 1.00 0.00 N ATOM 736 CA GLU A 47 0.965 -2.126 7.512 1.00 0.00 C ATOM 737 C GLU A 47 1.388 -3.213 6.540 1.00 0.00 C ATOM 738 O GLU A 47 1.523 -4.370 6.922 1.00 0.00 O ATOM 739 CB GLU A 47 -0.551 -1.953 7.497 1.00 0.00 C ATOM 740 CG GLU A 47 -1.095 -1.266 8.738 1.00 0.00 C ATOM 741 CD GLU A 47 -2.271 -2.005 9.347 1.00 0.00 C ATOM 742 OE1 GLU A 47 -3.027 -2.648 8.589 1.00 0.00 O ATOM 743 OE2 GLU A 47 -2.437 -1.941 10.585 1.00 0.00 O ATOM 0 H GLU A 47 1.033 -0.205 6.698 1.00 0.00 H new ATOM 0 HA GLU A 47 1.253 -2.409 8.524 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -0.834 -1.374 6.618 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -1.020 -2.932 7.399 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -0.301 -1.182 9.480 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -1.401 -0.252 8.482 1.00 0.00 H new ATOM 750 N ALA A 48 1.630 -2.830 5.280 1.00 0.00 N ATOM 751 CA ALA A 48 2.066 -3.799 4.270 1.00 0.00 C ATOM 752 C ALA A 48 3.153 -4.702 4.830 1.00 0.00 C ATOM 753 O ALA A 48 3.276 -5.868 4.450 1.00 0.00 O ATOM 754 CB ALA A 48 2.563 -3.081 3.035 1.00 0.00 C ATOM 0 H ALA A 48 1.533 -1.873 4.941 1.00 0.00 H new ATOM 0 HA ALA A 48 1.212 -4.418 3.995 1.00 0.00 H new ATOM 0 HB1 ALA A 48 2.884 -3.812 2.293 1.00 0.00 H new ATOM 0 HB2 ALA A 48 1.760 -2.472 2.620 1.00 0.00 H new ATOM 0 HB3 ALA A 48 3.404 -2.441 3.300 1.00 0.00 H new ATOM 760 N GLN A 49 3.928 -4.147 5.746 1.00 0.00 N ATOM 761 CA GLN A 49 5.003 -4.868 6.394 1.00 0.00 C ATOM 762 C GLN A 49 4.461 -5.779 7.489 1.00 0.00 C ATOM 763 O GLN A 49 4.967 -6.881 7.700 1.00 0.00 O ATOM 764 CB GLN A 49 5.976 -3.862 6.991 1.00 0.00 C ATOM 765 CG GLN A 49 7.164 -3.557 6.097 1.00 0.00 C ATOM 766 CD GLN A 49 8.319 -2.932 6.856 1.00 0.00 C ATOM 767 OE1 GLN A 49 8.296 -2.844 8.083 1.00 0.00 O ATOM 768 NE2 GLN A 49 9.337 -2.491 6.125 1.00 0.00 N ATOM 0 H GLN A 49 3.827 -3.182 6.060 1.00 0.00 H new ATOM 0 HA GLN A 49 5.512 -5.491 5.658 1.00 0.00 H new ATOM 0 HB2 GLN A 49 5.443 -2.935 7.201 1.00 0.00 H new ATOM 0 HB3 GLN A 49 6.339 -4.244 7.945 1.00 0.00 H new ATOM 0 HG2 GLN A 49 7.502 -4.478 5.622 1.00 0.00 H new ATOM 0 HG3 GLN A 49 6.851 -2.883 5.300 1.00 0.00 H new ATOM 0 HE21 GLN A 49 9.314 -2.585 5.110 1.00 0.00 H new ATOM 0 HE22 GLN A 49 10.142 -2.059 6.579 1.00 0.00 H new ATOM 777 N LYS A 50 3.427 -5.310 8.183 1.00 0.00 N ATOM 778 CA LYS A 50 2.818 -6.088 9.258 1.00 0.00 C ATOM 779 C LYS A 50 1.874 -7.146 8.700 1.00 0.00 C ATOM 780 O LYS A 50 1.840 -8.273 9.183 1.00 0.00 O ATOM 781 CB LYS A 50 2.055 -5.171 10.222 1.00 0.00 C ATOM 782 CG LYS A 50 1.028 -5.901 11.082 1.00 0.00 C ATOM 783 CD LYS A 50 0.244 -4.934 11.957 1.00 0.00 C ATOM 784 CE LYS A 50 -1.242 -5.260 11.951 1.00 0.00 C ATOM 785 NZ LYS A 50 -1.832 -5.146 10.586 1.00 0.00 N ATOM 0 H LYS A 50 2.995 -4.400 8.021 1.00 0.00 H new ATOM 0 HA LYS A 50 3.620 -6.588 9.801 1.00 0.00 H new ATOM 0 HB2 LYS A 50 2.770 -4.669 10.874 1.00 0.00 H new ATOM 0 HB3 LYS A 50 1.549 -4.396 9.647 1.00 0.00 H new ATOM 0 HG2 LYS A 50 0.340 -6.452 10.440 1.00 0.00 H new ATOM 0 HG3 LYS A 50 1.534 -6.634 11.711 1.00 0.00 H new ATOM 0 HD2 LYS A 50 0.623 -4.976 12.978 1.00 0.00 H new ATOM 0 HD3 LYS A 50 0.396 -3.915 11.602 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -1.393 -6.271 12.328 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -1.764 -4.585 12.629 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -2.832 -4.870 10.662 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -1.314 -4.426 10.043 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -1.762 -6.063 10.100 1.00 0.00 H new ATOM 799 N LEU A 51 1.101 -6.767 7.692 1.00 0.00 N ATOM 800 CA LEU A 51 0.144 -7.682 7.080 1.00 0.00 C ATOM 801 C LEU A 51 0.865 -8.868 6.462 1.00 0.00 C ATOM 802 O LEU A 51 0.494 -10.020 6.677 1.00 0.00 O ATOM 803 CB LEU A 51 -0.701 -6.989 6.000 1.00 0.00 C ATOM 804 CG LEU A 51 -0.952 -5.493 6.185 1.00 0.00 C ATOM 805 CD1 LEU A 51 -0.902 -4.774 4.849 1.00 0.00 C ATOM 806 CD2 LEU A 51 -2.282 -5.255 6.874 1.00 0.00 C ATOM 0 H LEU A 51 1.117 -5.834 7.280 1.00 0.00 H new ATOM 0 HA LEU A 51 -0.522 -8.024 7.872 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -0.211 -7.136 5.037 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -1.666 -7.493 5.947 1.00 0.00 H new ATOM 0 HG LEU A 51 -0.163 -5.089 6.820 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -1.083 -3.710 5.001 1.00 0.00 H new ATOM 0 HD12 LEU A 51 0.080 -4.914 4.397 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -1.667 -5.181 4.188 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -2.442 -4.184 6.996 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -3.086 -5.675 6.269 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -2.276 -5.735 7.853 1.00 0.00 H new ATOM 818 N ASN A 52 1.902 -8.579 5.691 1.00 0.00 N ATOM 819 CA ASN A 52 2.675 -9.633 5.044 1.00 0.00 C ATOM 820 C ASN A 52 3.175 -10.624 6.077 1.00 0.00 C ATOM 821 O ASN A 52 3.221 -11.830 5.833 1.00 0.00 O ATOM 822 CB ASN A 52 3.864 -9.050 4.291 1.00 0.00 C ATOM 823 CG ASN A 52 4.629 -10.108 3.525 1.00 0.00 C ATOM 824 OD1 ASN A 52 4.247 -10.324 2.276 1.00 0.00 O flip ATOM 825 ND2 ASN A 52 5.556 -10.726 4.052 1.00 0.00 N flip ATOM 0 H ASN A 52 2.228 -7.632 5.498 1.00 0.00 H new ATOM 0 HA ASN A 52 2.022 -10.141 4.334 1.00 0.00 H new ATOM 0 HB2 ASN A 52 3.514 -8.284 3.599 1.00 0.00 H new ATOM 0 HB3 ASN A 52 4.534 -8.559 4.997 1.00 0.00 H new ATOM 0 HD21 ASN A 52 5.817 -10.527 5.018 1.00 0.00 H new ATOM 0 HD22 ASN A 52 6.062 -11.436 3.522 1.00 0.00 H new ATOM 832 N ASP A 53 3.548 -10.101 7.233 1.00 0.00 N ATOM 833 CA ASP A 53 4.047 -10.928 8.310 1.00 0.00 C ATOM 834 C ASP A 53 2.895 -11.445 9.167 1.00 0.00 C ATOM 835 O ASP A 53 3.009 -12.487 9.815 1.00 0.00 O ATOM 836 CB ASP A 53 5.039 -10.152 9.176 1.00 0.00 C ATOM 837 CG ASP A 53 6.013 -9.332 8.352 1.00 0.00 C ATOM 838 OD1 ASP A 53 6.177 -9.634 7.151 1.00 0.00 O ATOM 839 OD2 ASP A 53 6.613 -8.387 8.907 1.00 0.00 O ATOM 0 H ASP A 53 3.513 -9.104 7.446 1.00 0.00 H new ATOM 0 HA ASP A 53 4.565 -11.779 7.869 1.00 0.00 H new ATOM 0 HB2 ASP A 53 4.491 -9.491 9.848 1.00 0.00 H new ATOM 0 HB3 ASP A 53 5.595 -10.851 9.800 1.00 0.00 H new ATOM 844 N VAL A 54 1.784 -10.707 9.169 1.00 0.00 N ATOM 845 CA VAL A 54 0.616 -11.088 9.948 1.00 0.00 C ATOM 846 C VAL A 54 0.187 -12.518 9.622 1.00 0.00 C ATOM 847 O VAL A 54 -0.449 -13.190 10.434 1.00 0.00 O ATOM 848 CB VAL A 54 -0.568 -10.107 9.721 1.00 0.00 C ATOM 849 CG1 VAL A 54 -1.373 -10.462 8.478 1.00 0.00 C ATOM 850 CG2 VAL A 54 -1.475 -10.098 10.935 1.00 0.00 C ATOM 0 H VAL A 54 1.673 -9.843 8.638 1.00 0.00 H new ATOM 0 HA VAL A 54 0.898 -11.038 11.000 1.00 0.00 H new ATOM 0 HB VAL A 54 -0.145 -9.114 9.570 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -2.190 -9.751 8.358 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -0.726 -10.422 7.602 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -1.780 -11.468 8.583 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -2.302 -9.408 10.767 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -1.868 -11.101 11.103 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -0.909 -9.779 11.810 1.00 0.00 H new