USER MOD reduce.3.24.130724 H: found=0, std=0, add=292, rem=0, adj=6 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 19 MET CE :methyl -136:sc= -0.0835 (180deg=-0.42) USER MOD Set 1.2: A 21 ASN : amide:sc= -0.45 X(o=-5.7,f=-5.8) USER MOD Set 1.3: A 52 ASN : amide:sc= -5.15! C(o=-5.7!,f=-10!) USER MOD Single : A 9 GLN : amide:sc= -3.78! C(o=-3.8!,f=-11!) USER MOD Single : A 10 GLN : amide:sc= -0.261 K(o=-0.26,f=-2.4!) USER MOD Single : A 11 ASN : amide:sc= -0.15 X(o=-0.15,f=-0.0054) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= -2.07 K(o=-2.1,f=-2.7!) USER MOD Single : A 23 ASN : amide:sc= -2.95 K(o=-2.9,f=-6!) USER MOD Single : A 26 GLN :FLIP amide:sc= -6.64! C(o=-9.2!,f=-6.6!) USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=-0.15) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 120:sc= -3.16! USER MOD Single : A 43 ASN : amide:sc= 0 X(o=0,f=-0.078) USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 50 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.015) USER MOD ----------------------------------------------------------------- ATOM 149 N GLN A 9 2.757 7.248 -2.208 1.00 0.00 N ATOM 150 CA GLN A 9 1.712 6.355 -2.687 1.00 0.00 C ATOM 151 C GLN A 9 2.308 5.236 -3.543 1.00 0.00 C ATOM 152 O GLN A 9 1.899 4.081 -3.448 1.00 0.00 O ATOM 153 CB GLN A 9 0.668 7.147 -3.483 1.00 0.00 C ATOM 154 CG GLN A 9 -0.316 6.277 -4.247 1.00 0.00 C ATOM 155 CD GLN A 9 0.252 5.801 -5.575 1.00 0.00 C ATOM 156 OE1 GLN A 9 1.352 6.195 -5.965 1.00 0.00 O ATOM 157 NE2 GLN A 9 -0.488 4.957 -6.281 1.00 0.00 N ATOM 0 HA GLN A 9 1.223 5.898 -1.827 1.00 0.00 H new ATOM 0 HB2 GLN A 9 0.114 7.789 -2.798 1.00 0.00 H new ATOM 0 HB3 GLN A 9 1.182 7.801 -4.187 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -0.585 5.414 -3.638 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -1.233 6.839 -4.426 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -1.394 4.653 -5.925 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -0.151 4.612 -7.180 1.00 0.00 H new ATOM 166 N GLN A 10 3.277 5.590 -4.381 1.00 0.00 N ATOM 167 CA GLN A 10 3.927 4.616 -5.253 1.00 0.00 C ATOM 168 C GLN A 10 4.867 3.710 -4.462 1.00 0.00 C ATOM 169 O GLN A 10 4.822 2.483 -4.587 1.00 0.00 O ATOM 170 CB GLN A 10 4.703 5.336 -6.357 1.00 0.00 C ATOM 171 CG GLN A 10 3.872 5.619 -7.598 1.00 0.00 C ATOM 172 CD GLN A 10 4.557 5.166 -8.870 1.00 0.00 C ATOM 173 OE1 GLN A 10 5.745 4.851 -8.874 1.00 0.00 O ATOM 174 NE2 GLN A 10 3.807 5.141 -9.967 1.00 0.00 N ATOM 0 H GLN A 10 3.630 6.542 -4.475 1.00 0.00 H new ATOM 0 HA GLN A 10 3.153 3.994 -5.703 1.00 0.00 H new ATOM 0 HB2 GLN A 10 5.088 6.277 -5.965 1.00 0.00 H new ATOM 0 HB3 GLN A 10 5.565 4.731 -6.637 1.00 0.00 H new ATOM 0 HG2 GLN A 10 2.909 5.116 -7.509 1.00 0.00 H new ATOM 0 HG3 GLN A 10 3.669 6.688 -7.659 1.00 0.00 H new ATOM 0 HE21 GLN A 10 2.824 5.411 -9.919 1.00 0.00 H new ATOM 0 HE22 GLN A 10 4.214 4.852 -10.857 1.00 0.00 H new ATOM 183 N ASN A 11 5.717 4.324 -3.646 1.00 0.00 N ATOM 184 CA ASN A 11 6.670 3.575 -2.833 1.00 0.00 C ATOM 185 C ASN A 11 5.943 2.615 -1.897 1.00 0.00 C ATOM 186 O ASN A 11 6.456 1.546 -1.569 1.00 0.00 O ATOM 187 CB ASN A 11 7.548 4.539 -2.021 1.00 0.00 C ATOM 188 CG ASN A 11 9.014 4.441 -2.397 1.00 0.00 C ATOM 189 OD1 ASN A 11 9.883 4.336 -1.532 1.00 0.00 O ATOM 190 ND2 ASN A 11 9.296 4.473 -3.695 1.00 0.00 N ATOM 0 H ASN A 11 5.766 5.336 -3.530 1.00 0.00 H new ATOM 0 HA ASN A 11 7.306 2.992 -3.500 1.00 0.00 H new ATOM 0 HB2 ASN A 11 7.203 5.561 -2.178 1.00 0.00 H new ATOM 0 HB3 ASN A 11 7.433 4.324 -0.959 1.00 0.00 H new ATOM 0 HD21 ASN A 11 10.265 4.409 -4.008 1.00 0.00 H new ATOM 0 HD22 ASN A 11 8.544 4.561 -4.378 1.00 0.00 H new ATOM 197 N ALA A 12 4.746 3.004 -1.471 1.00 0.00 N ATOM 198 CA ALA A 12 3.955 2.173 -0.573 1.00 0.00 C ATOM 199 C ALA A 12 3.350 0.979 -1.314 1.00 0.00 C ATOM 200 O ALA A 12 3.080 -0.054 -0.712 1.00 0.00 O ATOM 201 CB ALA A 12 2.868 3.002 0.104 1.00 0.00 C ATOM 0 H ALA A 12 4.304 3.886 -1.732 1.00 0.00 H new ATOM 0 HA ALA A 12 4.618 1.782 0.198 1.00 0.00 H new ATOM 0 HB1 ALA A 12 2.287 2.365 0.771 1.00 0.00 H new ATOM 0 HB2 ALA A 12 3.328 3.805 0.679 1.00 0.00 H new ATOM 0 HB3 ALA A 12 2.211 3.429 -0.654 1.00 0.00 H new ATOM 207 N PHE A 13 3.152 1.123 -2.625 1.00 0.00 N ATOM 208 CA PHE A 13 2.590 0.045 -3.444 1.00 0.00 C ATOM 209 C PHE A 13 3.433 -1.217 -3.312 1.00 0.00 C ATOM 210 O PHE A 13 2.941 -2.264 -2.892 1.00 0.00 O ATOM 211 CB PHE A 13 2.527 0.476 -4.912 1.00 0.00 C ATOM 212 CG PHE A 13 1.939 -0.567 -5.820 1.00 0.00 C ATOM 213 CD1 PHE A 13 0.575 -0.812 -5.822 1.00 0.00 C ATOM 214 CD2 PHE A 13 2.750 -1.300 -6.669 1.00 0.00 C ATOM 215 CE1 PHE A 13 0.031 -1.771 -6.657 1.00 0.00 C ATOM 216 CE2 PHE A 13 2.212 -2.261 -7.505 1.00 0.00 C ATOM 217 CZ PHE A 13 0.851 -2.496 -7.499 1.00 0.00 C ATOM 0 H PHE A 13 3.372 1.974 -3.143 1.00 0.00 H new ATOM 0 HA PHE A 13 1.581 -0.167 -3.091 1.00 0.00 H new ATOM 0 HB2 PHE A 13 1.935 1.388 -4.989 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.533 0.719 -5.254 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -0.070 -0.248 -5.165 1.00 0.00 H new ATOM 0 HD2 PHE A 13 3.815 -1.119 -6.679 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -1.034 -1.953 -6.651 1.00 0.00 H new ATOM 0 HE2 PHE A 13 2.855 -2.827 -8.162 1.00 0.00 H new ATOM 0 HZ PHE A 13 0.429 -3.246 -8.152 1.00 0.00 H new ATOM 227 N TYR A 14 4.712 -1.109 -3.662 1.00 0.00 N ATOM 228 CA TYR A 14 5.622 -2.246 -3.566 1.00 0.00 C ATOM 229 C TYR A 14 5.669 -2.758 -2.133 1.00 0.00 C ATOM 230 O TYR A 14 5.854 -3.951 -1.900 1.00 0.00 O ATOM 231 CB TYR A 14 7.026 -1.855 -4.035 1.00 0.00 C ATOM 232 CG TYR A 14 7.186 -1.857 -5.538 1.00 0.00 C ATOM 233 CD1 TYR A 14 6.334 -1.116 -6.347 1.00 0.00 C ATOM 234 CD2 TYR A 14 8.189 -2.600 -6.147 1.00 0.00 C ATOM 235 CE1 TYR A 14 6.476 -1.115 -7.721 1.00 0.00 C ATOM 236 CE2 TYR A 14 8.339 -2.603 -7.522 1.00 0.00 C ATOM 237 CZ TYR A 14 7.480 -1.859 -8.304 1.00 0.00 C ATOM 238 OH TYR A 14 7.621 -1.857 -9.669 1.00 0.00 O ATOM 0 H TYR A 14 5.139 -0.252 -4.012 1.00 0.00 H new ATOM 0 HA TYR A 14 5.253 -3.041 -4.214 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.263 -0.862 -3.654 1.00 0.00 H new ATOM 0 HB3 TYR A 14 7.750 -2.544 -3.600 1.00 0.00 H new ATOM 0 HD1 TYR A 14 5.547 -0.531 -5.894 1.00 0.00 H new ATOM 0 HD2 TYR A 14 8.862 -3.184 -5.537 1.00 0.00 H new ATOM 0 HE1 TYR A 14 5.804 -0.534 -8.336 1.00 0.00 H new ATOM 0 HE2 TYR A 14 9.125 -3.185 -7.981 1.00 0.00 H new ATOM 0 HH TYR A 14 8.375 -2.430 -9.921 1.00 0.00 H new ATOM 248 N GLU A 15 5.471 -1.857 -1.174 1.00 0.00 N ATOM 249 CA GLU A 15 5.458 -2.237 0.231 1.00 0.00 C ATOM 250 C GLU A 15 4.181 -3.004 0.519 1.00 0.00 C ATOM 251 O GLU A 15 4.221 -4.099 1.075 1.00 0.00 O ATOM 252 CB GLU A 15 5.559 -1.005 1.129 1.00 0.00 C ATOM 253 CG GLU A 15 6.918 -0.323 1.079 1.00 0.00 C ATOM 254 CD GLU A 15 7.511 -0.101 2.456 1.00 0.00 C ATOM 255 OE1 GLU A 15 7.208 -0.899 3.369 1.00 0.00 O ATOM 256 OE2 GLU A 15 8.280 0.869 2.623 1.00 0.00 O ATOM 0 H GLU A 15 5.318 -0.863 -1.346 1.00 0.00 H new ATOM 0 HA GLU A 15 6.320 -2.869 0.442 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.792 -0.289 0.836 1.00 0.00 H new ATOM 0 HB3 GLU A 15 5.346 -1.297 2.157 1.00 0.00 H new ATOM 0 HG2 GLU A 15 7.603 -0.929 0.486 1.00 0.00 H new ATOM 0 HG3 GLU A 15 6.820 0.636 0.571 1.00 0.00 H new ATOM 263 N VAL A 16 3.049 -2.447 0.083 1.00 0.00 N ATOM 264 CA VAL A 16 1.757 -3.107 0.237 1.00 0.00 C ATOM 265 C VAL A 16 1.925 -4.568 -0.115 1.00 0.00 C ATOM 266 O VAL A 16 1.531 -5.468 0.624 1.00 0.00 O ATOM 267 CB VAL A 16 0.721 -2.508 -0.720 1.00 0.00 C ATOM 268 CG1 VAL A 16 -0.600 -3.253 -0.625 1.00 0.00 C ATOM 269 CG2 VAL A 16 0.535 -1.027 -0.443 1.00 0.00 C ATOM 0 H VAL A 16 3.004 -1.539 -0.380 1.00 0.00 H new ATOM 0 HA VAL A 16 1.415 -2.976 1.264 1.00 0.00 H new ATOM 0 HB VAL A 16 1.091 -2.619 -1.739 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -1.319 -2.809 -1.314 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -0.447 -4.300 -0.886 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -0.984 -3.185 0.393 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -0.204 -0.618 -1.132 1.00 0.00 H new ATOM 0 HG22 VAL A 16 0.191 -0.889 0.582 1.00 0.00 H new ATOM 0 HG23 VAL A 16 1.484 -0.509 -0.580 1.00 0.00 H new ATOM 279 N LEU A 17 2.552 -4.757 -1.262 1.00 0.00 N ATOM 280 CA LEU A 17 2.851 -6.065 -1.792 1.00 0.00 C ATOM 281 C LEU A 17 3.999 -6.695 -1.000 1.00 0.00 C ATOM 282 O LEU A 17 4.014 -7.895 -0.731 1.00 0.00 O ATOM 283 CB LEU A 17 3.232 -5.909 -3.252 1.00 0.00 C ATOM 284 CG LEU A 17 2.160 -5.260 -4.126 1.00 0.00 C ATOM 285 CD1 LEU A 17 2.611 -5.251 -5.570 1.00 0.00 C ATOM 286 CD2 LEU A 17 0.833 -5.986 -3.988 1.00 0.00 C ATOM 0 H LEU A 17 2.870 -3.992 -1.856 1.00 0.00 H new ATOM 0 HA LEU A 17 1.983 -6.719 -1.707 1.00 0.00 H new ATOM 0 HB2 LEU A 17 4.142 -5.312 -3.314 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.467 -6.892 -3.659 1.00 0.00 H new ATOM 0 HG LEU A 17 2.016 -4.233 -3.792 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.843 -4.787 -6.188 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.538 -4.685 -5.658 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.778 -6.275 -5.906 1.00 0.00 H new ATOM 0 HD21 LEU A 17 0.087 -5.504 -4.620 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.953 -7.025 -4.296 1.00 0.00 H new ATOM 0 HD23 LEU A 17 0.505 -5.951 -2.949 1.00 0.00 H new ATOM 298 N ASN A 18 4.952 -5.839 -0.625 1.00 0.00 N ATOM 299 CA ASN A 18 6.131 -6.222 0.149 1.00 0.00 C ATOM 300 C ASN A 18 6.728 -7.550 -0.310 1.00 0.00 C ATOM 301 O ASN A 18 7.608 -7.585 -1.169 1.00 0.00 O ATOM 302 CB ASN A 18 5.789 -6.276 1.646 1.00 0.00 C ATOM 303 CG ASN A 18 6.884 -6.918 2.479 1.00 0.00 C ATOM 304 OD1 ASN A 18 8.040 -6.988 2.058 1.00 0.00 O ATOM 305 ND2 ASN A 18 6.525 -7.393 3.665 1.00 0.00 N ATOM 0 H ASN A 18 4.924 -4.846 -0.855 1.00 0.00 H new ATOM 0 HA ASN A 18 6.889 -5.458 -0.022 1.00 0.00 H new ATOM 0 HB2 ASN A 18 5.609 -5.264 2.009 1.00 0.00 H new ATOM 0 HB3 ASN A 18 4.862 -6.833 1.782 1.00 0.00 H new ATOM 0 HD21 ASN A 18 7.218 -7.837 4.267 1.00 0.00 H new ATOM 0 HD22 ASN A 18 5.556 -7.314 3.974 1.00 0.00 H new ATOM 312 N MET A 19 6.269 -8.634 0.297 1.00 0.00 N ATOM 313 CA MET A 19 6.786 -9.963 -0.019 1.00 0.00 C ATOM 314 C MET A 19 5.696 -10.900 -0.535 1.00 0.00 C ATOM 315 O MET A 19 4.517 -10.550 -0.561 1.00 0.00 O ATOM 316 CB MET A 19 7.442 -10.565 1.225 1.00 0.00 C ATOM 317 CG MET A 19 8.962 -10.556 1.176 1.00 0.00 C ATOM 318 SD MET A 19 9.706 -11.436 2.563 1.00 0.00 S ATOM 319 CE MET A 19 9.110 -10.459 3.942 1.00 0.00 C ATOM 0 H MET A 19 5.540 -8.623 1.011 1.00 0.00 H new ATOM 0 HA MET A 19 7.522 -9.851 -0.815 1.00 0.00 H new ATOM 0 HB2 MET A 19 7.112 -10.011 2.104 1.00 0.00 H new ATOM 0 HB3 MET A 19 7.097 -11.592 1.347 1.00 0.00 H new ATOM 0 HG2 MET A 19 9.294 -11.010 0.242 1.00 0.00 H new ATOM 0 HG3 MET A 19 9.316 -9.525 1.173 1.00 0.00 H new ATOM 0 HE1 MET A 19 9.924 -10.289 4.646 1.00 0.00 H new ATOM 0 HE2 MET A 19 8.740 -9.501 3.576 1.00 0.00 H new ATOM 0 HE3 MET A 19 8.302 -10.992 4.444 1.00 0.00 H new ATOM 329 N PRO A 20 6.092 -12.118 -0.955 1.00 0.00 N ATOM 330 CA PRO A 20 5.163 -13.127 -1.478 1.00 0.00 C ATOM 331 C PRO A 20 4.181 -13.614 -0.420 1.00 0.00 C ATOM 332 O PRO A 20 3.043 -13.962 -0.735 1.00 0.00 O ATOM 333 CB PRO A 20 6.077 -14.277 -1.923 1.00 0.00 C ATOM 334 CG PRO A 20 7.445 -13.690 -1.985 1.00 0.00 C ATOM 335 CD PRO A 20 7.480 -12.606 -0.958 1.00 0.00 C ATOM 0 HA PRO A 20 4.546 -12.724 -2.282 1.00 0.00 H new ATOM 0 HB2 PRO A 20 6.037 -15.107 -1.218 1.00 0.00 H new ATOM 0 HB3 PRO A 20 5.773 -14.668 -2.894 1.00 0.00 H new ATOM 0 HG2 PRO A 20 8.203 -14.446 -1.779 1.00 0.00 H new ATOM 0 HG3 PRO A 20 7.653 -13.292 -2.978 1.00 0.00 H new ATOM 0 HD2 PRO A 20 7.778 -12.984 0.020 1.00 0.00 H new ATOM 0 HD3 PRO A 20 8.185 -11.819 -1.224 1.00 0.00 H new ATOM 343 N ASN A 21 4.624 -13.634 0.840 1.00 0.00 N ATOM 344 CA ASN A 21 3.774 -14.076 1.947 1.00 0.00 C ATOM 345 C ASN A 21 2.377 -13.476 1.819 1.00 0.00 C ATOM 346 O ASN A 21 1.382 -14.096 2.195 1.00 0.00 O ATOM 347 CB ASN A 21 4.395 -13.678 3.285 1.00 0.00 C ATOM 348 CG ASN A 21 5.656 -14.460 3.592 1.00 0.00 C ATOM 349 OD1 ASN A 21 5.609 -15.508 4.236 1.00 0.00 O ATOM 350 ND2 ASN A 21 6.794 -13.954 3.132 1.00 0.00 N ATOM 0 H ASN A 21 5.564 -13.350 1.118 1.00 0.00 H new ATOM 0 HA ASN A 21 3.693 -15.162 1.906 1.00 0.00 H new ATOM 0 HB2 ASN A 21 4.625 -12.613 3.273 1.00 0.00 H new ATOM 0 HB3 ASN A 21 3.668 -13.838 4.082 1.00 0.00 H new ATOM 0 HD21 ASN A 21 7.675 -14.437 3.308 1.00 0.00 H new ATOM 0 HD22 ASN A 21 6.787 -13.082 2.602 1.00 0.00 H new ATOM 357 N LEU A 22 2.320 -12.271 1.268 1.00 0.00 N ATOM 358 CA LEU A 22 1.058 -11.577 1.059 1.00 0.00 C ATOM 359 C LEU A 22 0.898 -11.227 -0.409 1.00 0.00 C ATOM 360 O LEU A 22 1.872 -11.231 -1.157 1.00 0.00 O ATOM 361 CB LEU A 22 0.991 -10.317 1.931 1.00 0.00 C ATOM 362 CG LEU A 22 0.367 -9.069 1.295 1.00 0.00 C ATOM 363 CD1 LEU A 22 -0.087 -8.113 2.379 1.00 0.00 C ATOM 364 CD2 LEU A 22 1.352 -8.384 0.359 1.00 0.00 C ATOM 0 H LEU A 22 3.140 -11.751 0.956 1.00 0.00 H new ATOM 0 HA LEU A 22 0.238 -12.234 1.350 1.00 0.00 H new ATOM 0 HB2 LEU A 22 0.427 -10.557 2.832 1.00 0.00 H new ATOM 0 HB3 LEU A 22 2.004 -10.067 2.246 1.00 0.00 H new ATOM 0 HG LEU A 22 -0.497 -9.375 0.705 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -0.530 -7.228 1.922 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -0.828 -8.604 3.010 1.00 0.00 H new ATOM 0 HD13 LEU A 22 0.769 -7.818 2.986 1.00 0.00 H new ATOM 0 HD21 LEU A 22 0.885 -7.502 -0.079 1.00 0.00 H new ATOM 0 HD22 LEU A 22 2.238 -8.085 0.919 1.00 0.00 H new ATOM 0 HD23 LEU A 22 1.640 -9.074 -0.434 1.00 0.00 H new ATOM 376 N ASN A 23 -0.335 -10.912 -0.798 1.00 0.00 N ATOM 377 CA ASN A 23 -0.664 -10.535 -2.180 1.00 0.00 C ATOM 378 C ASN A 23 -2.047 -11.060 -2.556 1.00 0.00 C ATOM 379 O ASN A 23 -2.236 -11.679 -3.603 1.00 0.00 O ATOM 380 CB ASN A 23 0.386 -11.047 -3.187 1.00 0.00 C ATOM 381 CG ASN A 23 0.015 -10.757 -4.630 1.00 0.00 C ATOM 382 OD1 ASN A 23 0.085 -9.616 -5.085 1.00 0.00 O ATOM 383 ND2 ASN A 23 -0.377 -11.795 -5.360 1.00 0.00 N ATOM 0 H ASN A 23 -1.137 -10.909 -0.168 1.00 0.00 H new ATOM 0 HA ASN A 23 -0.662 -9.446 -2.228 1.00 0.00 H new ATOM 0 HB2 ASN A 23 1.349 -10.586 -2.966 1.00 0.00 H new ATOM 0 HB3 ASN A 23 0.510 -12.122 -3.059 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -0.634 -11.663 -6.338 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -0.421 -12.725 -4.943 1.00 0.00 H new ATOM 390 N GLU A 24 -3.011 -10.799 -1.689 1.00 0.00 N ATOM 391 CA GLU A 24 -4.385 -11.230 -1.920 1.00 0.00 C ATOM 392 C GLU A 24 -5.392 -10.107 -1.634 1.00 0.00 C ATOM 393 O GLU A 24 -5.699 -9.303 -2.515 1.00 0.00 O ATOM 394 CB GLU A 24 -4.698 -12.470 -1.075 1.00 0.00 C ATOM 395 CG GLU A 24 -6.169 -12.856 -1.066 1.00 0.00 C ATOM 396 CD GLU A 24 -6.371 -14.348 -0.930 1.00 0.00 C ATOM 397 OE1 GLU A 24 -6.033 -14.907 0.130 1.00 0.00 O ATOM 398 OE2 GLU A 24 -6.887 -14.965 -1.893 1.00 0.00 O ATOM 0 H GLU A 24 -2.870 -10.290 -0.816 1.00 0.00 H new ATOM 0 HA GLU A 24 -4.482 -11.487 -2.975 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -4.115 -13.310 -1.451 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -4.374 -12.290 -0.050 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -6.671 -12.347 -0.243 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -6.638 -12.511 -1.987 1.00 0.00 H new ATOM 405 N ASP A 25 -5.917 -10.068 -0.414 1.00 0.00 N ATOM 406 CA ASP A 25 -6.903 -9.064 -0.024 1.00 0.00 C ATOM 407 C ASP A 25 -6.250 -7.817 0.560 1.00 0.00 C ATOM 408 O ASP A 25 -6.646 -6.692 0.263 1.00 0.00 O ATOM 409 CB ASP A 25 -7.863 -9.666 0.998 1.00 0.00 C ATOM 410 CG ASP A 25 -9.272 -9.137 0.851 1.00 0.00 C ATOM 411 OD1 ASP A 25 -9.435 -7.903 0.740 1.00 0.00 O ATOM 412 OD2 ASP A 25 -10.219 -9.958 0.849 1.00 0.00 O ATOM 0 H ASP A 25 -5.674 -10.725 0.328 1.00 0.00 H new ATOM 0 HA ASP A 25 -7.445 -8.763 -0.921 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -7.872 -10.750 0.888 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -7.500 -9.450 2.003 1.00 0.00 H new ATOM 417 N GLN A 26 -5.267 -8.042 1.421 1.00 0.00 N ATOM 418 CA GLN A 26 -4.554 -6.965 2.103 1.00 0.00 C ATOM 419 C GLN A 26 -4.257 -5.782 1.201 1.00 0.00 C ATOM 420 O GLN A 26 -4.377 -4.628 1.610 1.00 0.00 O ATOM 421 CB GLN A 26 -3.237 -7.486 2.665 1.00 0.00 C ATOM 422 CG GLN A 26 -3.334 -8.008 4.090 1.00 0.00 C ATOM 423 CD GLN A 26 -4.047 -7.052 5.032 1.00 0.00 C ATOM 424 OE1 GLN A 26 -3.959 -5.755 4.755 1.00 0.00 O flip ATOM 425 NE2 GLN A 26 -4.675 -7.478 6.002 1.00 0.00 N flip ATOM 0 H GLN A 26 -4.940 -8.976 1.668 1.00 0.00 H new ATOM 0 HA GLN A 26 -5.212 -6.620 2.900 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -2.870 -8.285 2.021 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -2.498 -6.685 2.632 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -3.860 -8.963 4.085 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -2.330 -8.199 4.469 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -4.719 -8.481 6.181 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -5.151 -6.828 6.627 1.00 0.00 H new ATOM 434 N ARG A 27 -3.842 -6.076 -0.008 1.00 0.00 N ATOM 435 CA ARG A 27 -3.497 -5.032 -0.958 1.00 0.00 C ATOM 436 C ARG A 27 -4.732 -4.506 -1.660 1.00 0.00 C ATOM 437 O ARG A 27 -4.747 -3.377 -2.136 1.00 0.00 O ATOM 438 CB ARG A 27 -2.471 -5.535 -1.963 1.00 0.00 C ATOM 439 CG ARG A 27 -1.325 -6.290 -1.304 1.00 0.00 C ATOM 440 CD ARG A 27 -1.737 -7.700 -0.913 1.00 0.00 C ATOM 441 NE ARG A 27 -2.724 -8.252 -1.849 1.00 0.00 N ATOM 442 CZ ARG A 27 -2.554 -8.331 -3.174 1.00 0.00 C ATOM 443 NH1 ARG A 27 -1.392 -8.012 -3.721 1.00 0.00 N ATOM 444 NH2 ARG A 27 -3.542 -8.757 -3.948 1.00 0.00 N ATOM 0 H ARG A 27 -3.733 -7.026 -0.362 1.00 0.00 H new ATOM 0 HA ARG A 27 -3.051 -4.206 -0.404 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -2.964 -6.188 -2.684 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -2.070 -4.689 -2.521 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -0.477 -6.334 -1.987 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -0.993 -5.748 -0.418 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -0.858 -8.343 -0.889 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -2.154 -7.692 0.094 1.00 0.00 H new ATOM 0 HE ARG A 27 -3.601 -8.600 -1.462 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -0.619 -7.703 -3.132 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -1.270 -8.075 -4.732 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -4.435 -9.026 -3.534 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -3.410 -8.816 -4.958 1.00 0.00 H new ATOM 458 N ASN A 28 -5.784 -5.309 -1.704 1.00 0.00 N ATOM 459 CA ASN A 28 -7.017 -4.862 -2.331 1.00 0.00 C ATOM 460 C ASN A 28 -7.449 -3.536 -1.708 1.00 0.00 C ATOM 461 O ASN A 28 -7.803 -2.585 -2.410 1.00 0.00 O ATOM 462 CB ASN A 28 -8.116 -5.912 -2.160 1.00 0.00 C ATOM 463 CG ASN A 28 -9.013 -6.003 -3.373 1.00 0.00 C ATOM 464 OD1 ASN A 28 -9.692 -5.042 -3.730 1.00 0.00 O ATOM 465 ND2 ASN A 28 -9.025 -7.167 -4.013 1.00 0.00 N ATOM 0 H ASN A 28 -5.810 -6.254 -1.322 1.00 0.00 H new ATOM 0 HA ASN A 28 -6.845 -4.721 -3.398 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -7.661 -6.885 -1.973 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -8.716 -5.667 -1.284 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -9.614 -7.290 -4.836 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -8.445 -7.938 -3.681 1.00 0.00 H new ATOM 472 N ALA A 29 -7.382 -3.473 -0.380 1.00 0.00 N ATOM 473 CA ALA A 29 -7.743 -2.264 0.348 1.00 0.00 C ATOM 474 C ALA A 29 -6.540 -1.337 0.491 1.00 0.00 C ATOM 475 O ALA A 29 -6.688 -0.116 0.550 1.00 0.00 O ATOM 476 CB ALA A 29 -8.308 -2.616 1.715 1.00 0.00 C ATOM 0 H ALA A 29 -7.081 -4.247 0.212 1.00 0.00 H new ATOM 0 HA ALA A 29 -8.511 -1.740 -0.221 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -8.573 -1.701 2.246 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -9.197 -3.235 1.593 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -7.560 -3.164 2.288 1.00 0.00 H new ATOM 482 N PHE A 30 -5.347 -1.925 0.545 1.00 0.00 N ATOM 483 CA PHE A 30 -4.118 -1.150 0.678 1.00 0.00 C ATOM 484 C PHE A 30 -3.774 -0.457 -0.631 1.00 0.00 C ATOM 485 O PHE A 30 -3.470 0.736 -0.646 1.00 0.00 O ATOM 486 CB PHE A 30 -2.973 -2.044 1.156 1.00 0.00 C ATOM 487 CG PHE A 30 -2.937 -2.194 2.639 1.00 0.00 C ATOM 488 CD1 PHE A 30 -4.092 -2.451 3.365 1.00 0.00 C ATOM 489 CD2 PHE A 30 -1.745 -2.057 3.313 1.00 0.00 C ATOM 490 CE1 PHE A 30 -4.044 -2.564 4.738 1.00 0.00 C ATOM 491 CE2 PHE A 30 -1.691 -2.170 4.675 1.00 0.00 C ATOM 492 CZ PHE A 30 -2.841 -2.423 5.397 1.00 0.00 C ATOM 0 H PHE A 30 -5.206 -2.934 0.499 1.00 0.00 H new ATOM 0 HA PHE A 30 -4.274 -0.375 1.429 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -3.071 -3.028 0.698 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -2.026 -1.627 0.815 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -5.035 -2.563 2.850 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -0.840 -1.858 2.759 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -4.947 -2.763 5.296 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -0.747 -2.061 5.187 1.00 0.00 H new ATOM 0 HZ PHE A 30 -2.798 -2.510 6.473 1.00 0.00 H new ATOM 502 N ILE A 31 -3.869 -1.180 -1.738 1.00 0.00 N ATOM 503 CA ILE A 31 -3.611 -0.592 -3.034 1.00 0.00 C ATOM 504 C ILE A 31 -4.544 0.604 -3.209 1.00 0.00 C ATOM 505 O ILE A 31 -4.174 1.615 -3.803 1.00 0.00 O ATOM 506 CB ILE A 31 -3.847 -1.611 -4.169 1.00 0.00 C ATOM 507 CG1 ILE A 31 -2.903 -2.814 -4.027 1.00 0.00 C ATOM 508 CG2 ILE A 31 -3.654 -0.941 -5.515 1.00 0.00 C ATOM 509 CD1 ILE A 31 -3.464 -4.093 -4.609 1.00 0.00 C ATOM 0 H ILE A 31 -4.122 -2.168 -1.760 1.00 0.00 H new ATOM 0 HA ILE A 31 -2.568 -0.278 -3.085 1.00 0.00 H new ATOM 0 HB ILE A 31 -4.872 -1.976 -4.100 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -1.958 -2.584 -4.519 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -2.683 -2.971 -2.971 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -3.822 -1.667 -6.310 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -4.363 -0.120 -5.618 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -2.638 -0.554 -5.586 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -2.745 -4.901 -4.474 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -4.394 -4.347 -4.101 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -3.658 -3.954 -5.673 1.00 0.00 H new ATOM 521 N GLN A 32 -5.754 0.480 -2.653 1.00 0.00 N ATOM 522 CA GLN A 32 -6.742 1.551 -2.709 1.00 0.00 C ATOM 523 C GLN A 32 -6.353 2.669 -1.740 1.00 0.00 C ATOM 524 O GLN A 32 -6.240 3.829 -2.132 1.00 0.00 O ATOM 525 CB GLN A 32 -8.132 1.017 -2.361 1.00 0.00 C ATOM 526 CG GLN A 32 -9.233 2.058 -2.487 1.00 0.00 C ATOM 527 CD GLN A 32 -10.073 1.871 -3.734 1.00 0.00 C ATOM 528 OE1 GLN A 32 -9.556 1.530 -4.799 1.00 0.00 O ATOM 529 NE2 GLN A 32 -11.375 2.095 -3.610 1.00 0.00 N ATOM 0 H GLN A 32 -6.069 -0.355 -2.159 1.00 0.00 H new ATOM 0 HA GLN A 32 -6.768 1.949 -3.723 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -8.363 0.175 -3.014 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -8.120 0.635 -1.340 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -9.877 2.008 -1.609 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -8.787 3.053 -2.500 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -11.761 2.376 -2.708 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -11.990 1.986 -4.416 1.00 0.00 H new ATOM 538 N SER A 33 -6.121 2.304 -0.476 1.00 0.00 N ATOM 539 CA SER A 33 -5.710 3.273 0.542 1.00 0.00 C ATOM 540 C SER A 33 -4.532 4.089 0.036 1.00 0.00 C ATOM 541 O SER A 33 -4.336 5.245 0.409 1.00 0.00 O ATOM 542 CB SER A 33 -5.315 2.554 1.833 1.00 0.00 C ATOM 543 OG SER A 33 -6.419 2.435 2.713 1.00 0.00 O ATOM 0 H SER A 33 -6.211 1.347 -0.134 1.00 0.00 H new ATOM 0 HA SER A 33 -6.550 3.937 0.747 1.00 0.00 H new ATOM 0 HB2 SER A 33 -4.927 1.563 1.596 1.00 0.00 H new ATOM 0 HB3 SER A 33 -4.511 3.101 2.326 1.00 0.00 H new ATOM 0 HG SER A 33 -6.138 1.970 3.529 1.00 0.00 H new ATOM 656 N SER A 41 -0.373 6.643 2.654 1.00 0.00 N ATOM 657 CA SER A 41 0.370 5.631 1.919 1.00 0.00 C ATOM 658 C SER A 41 1.410 4.981 2.812 1.00 0.00 C ATOM 659 O SER A 41 1.741 3.806 2.650 1.00 0.00 O ATOM 660 CB SER A 41 1.027 6.235 0.682 1.00 0.00 C ATOM 661 OG SER A 41 0.080 6.382 -0.358 1.00 0.00 O ATOM 0 HA SER A 41 -0.331 4.863 1.592 1.00 0.00 H new ATOM 0 HB2 SER A 41 1.459 7.205 0.929 1.00 0.00 H new ATOM 0 HB3 SER A 41 1.846 5.597 0.349 1.00 0.00 H new ATOM 0 HG SER A 41 0.011 7.328 -0.606 1.00 0.00 H new ATOM 667 N ALA A 42 1.899 5.737 3.778 1.00 0.00 N ATOM 668 CA ALA A 42 2.864 5.210 4.719 1.00 0.00 C ATOM 669 C ALA A 42 2.171 4.216 5.646 1.00 0.00 C ATOM 670 O ALA A 42 2.805 3.342 6.235 1.00 0.00 O ATOM 671 CB ALA A 42 3.515 6.334 5.511 1.00 0.00 C ATOM 0 H ALA A 42 1.644 6.713 3.929 1.00 0.00 H new ATOM 0 HA ALA A 42 3.655 4.695 4.174 1.00 0.00 H new ATOM 0 HB1 ALA A 42 4.237 5.915 6.212 1.00 0.00 H new ATOM 0 HB2 ALA A 42 4.025 7.013 4.827 1.00 0.00 H new ATOM 0 HB3 ALA A 42 2.750 6.881 6.062 1.00 0.00 H new ATOM 677 N ASN A 43 0.849 4.364 5.755 1.00 0.00 N ATOM 678 CA ASN A 43 0.036 3.495 6.588 1.00 0.00 C ATOM 679 C ASN A 43 -0.096 2.135 5.934 1.00 0.00 C ATOM 680 O ASN A 43 0.094 1.095 6.565 1.00 0.00 O ATOM 681 CB ASN A 43 -1.351 4.110 6.749 1.00 0.00 C ATOM 682 CG ASN A 43 -1.434 5.062 7.925 1.00 0.00 C ATOM 683 OD1 ASN A 43 -0.587 5.941 8.087 1.00 0.00 O ATOM 684 ND2 ASN A 43 -2.459 4.894 8.752 1.00 0.00 N ATOM 0 H ASN A 43 0.320 5.088 5.268 1.00 0.00 H new ATOM 0 HA ASN A 43 0.509 3.383 7.563 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -1.616 4.643 5.836 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -2.084 3.314 6.878 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -2.568 5.507 9.560 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -3.137 4.152 8.579 1.00 0.00 H new ATOM 691 N VAL A 44 -0.412 2.168 4.649 1.00 0.00 N ATOM 692 CA VAL A 44 -0.565 0.960 3.864 1.00 0.00 C ATOM 693 C VAL A 44 0.729 0.153 3.855 1.00 0.00 C ATOM 694 O VAL A 44 0.722 -1.049 4.096 1.00 0.00 O ATOM 695 CB VAL A 44 -0.987 1.259 2.411 1.00 0.00 C ATOM 696 CG1 VAL A 44 -2.490 1.127 2.261 1.00 0.00 C ATOM 697 CG2 VAL A 44 -0.550 2.633 1.937 1.00 0.00 C ATOM 0 H VAL A 44 -0.568 3.030 4.126 1.00 0.00 H new ATOM 0 HA VAL A 44 -1.357 0.380 4.337 1.00 0.00 H new ATOM 0 HB VAL A 44 -0.481 0.524 1.786 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -2.773 1.341 1.230 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -2.793 0.112 2.517 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -2.986 1.833 2.927 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -0.876 2.784 0.908 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -0.996 3.397 2.575 1.00 0.00 H new ATOM 0 HG23 VAL A 44 0.536 2.707 1.988 1.00 0.00 H new ATOM 707 N LEU A 45 1.840 0.828 3.590 1.00 0.00 N ATOM 708 CA LEU A 45 3.142 0.175 3.564 1.00 0.00 C ATOM 709 C LEU A 45 3.551 -0.230 4.972 1.00 0.00 C ATOM 710 O LEU A 45 4.081 -1.320 5.185 1.00 0.00 O ATOM 711 CB LEU A 45 4.207 1.084 2.939 1.00 0.00 C ATOM 712 CG LEU A 45 4.441 2.424 3.640 1.00 0.00 C ATOM 713 CD1 LEU A 45 5.325 2.241 4.868 1.00 0.00 C ATOM 714 CD2 LEU A 45 5.072 3.422 2.675 1.00 0.00 C ATOM 0 H LEU A 45 1.865 1.828 3.390 1.00 0.00 H new ATOM 0 HA LEU A 45 3.062 -0.719 2.946 1.00 0.00 H new ATOM 0 HB2 LEU A 45 5.151 0.540 2.914 1.00 0.00 H new ATOM 0 HB3 LEU A 45 3.926 1.282 1.905 1.00 0.00 H new ATOM 0 HG LEU A 45 3.477 2.815 3.967 1.00 0.00 H new ATOM 0 HD11 LEU A 45 5.479 3.205 5.352 1.00 0.00 H new ATOM 0 HD12 LEU A 45 4.841 1.558 5.566 1.00 0.00 H new ATOM 0 HD13 LEU A 45 6.288 1.829 4.565 1.00 0.00 H new ATOM 0 HD21 LEU A 45 5.233 4.371 3.187 1.00 0.00 H new ATOM 0 HD22 LEU A 45 6.027 3.033 2.323 1.00 0.00 H new ATOM 0 HD23 LEU A 45 4.407 3.576 1.825 1.00 0.00 H new ATOM 725 N ALA A 46 3.281 0.647 5.936 1.00 0.00 N ATOM 726 CA ALA A 46 3.604 0.365 7.327 1.00 0.00 C ATOM 727 C ALA A 46 3.010 -0.977 7.724 1.00 0.00 C ATOM 728 O ALA A 46 3.707 -1.868 8.219 1.00 0.00 O ATOM 729 CB ALA A 46 3.079 1.472 8.230 1.00 0.00 C ATOM 0 H ALA A 46 2.841 1.554 5.778 1.00 0.00 H new ATOM 0 HA ALA A 46 4.687 0.322 7.441 1.00 0.00 H new ATOM 0 HB1 ALA A 46 3.329 1.245 9.266 1.00 0.00 H new ATOM 0 HB2 ALA A 46 3.535 2.420 7.946 1.00 0.00 H new ATOM 0 HB3 ALA A 46 1.996 1.544 8.125 1.00 0.00 H new ATOM 735 N GLU A 47 1.720 -1.132 7.464 1.00 0.00 N ATOM 736 CA GLU A 47 1.053 -2.373 7.759 1.00 0.00 C ATOM 737 C GLU A 47 1.465 -3.414 6.733 1.00 0.00 C ATOM 738 O GLU A 47 1.583 -4.591 7.052 1.00 0.00 O ATOM 739 CB GLU A 47 -0.463 -2.189 7.766 1.00 0.00 C ATOM 740 CG GLU A 47 -0.981 -1.465 8.998 1.00 0.00 C ATOM 741 CD GLU A 47 -2.045 -2.253 9.736 1.00 0.00 C ATOM 742 OE1 GLU A 47 -1.773 -3.412 10.113 1.00 0.00 O ATOM 743 OE2 GLU A 47 -3.154 -1.713 9.936 1.00 0.00 O ATOM 0 H GLU A 47 1.125 -0.413 7.052 1.00 0.00 H new ATOM 0 HA GLU A 47 1.346 -2.710 8.753 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -0.757 -1.632 6.877 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -0.940 -3.167 7.702 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -0.149 -1.265 9.673 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -1.390 -0.499 8.702 1.00 0.00 H new ATOM 750 N ALA A 48 1.716 -2.971 5.492 1.00 0.00 N ATOM 751 CA ALA A 48 2.144 -3.892 4.436 1.00 0.00 C ATOM 752 C ALA A 48 3.226 -4.827 4.948 1.00 0.00 C ATOM 753 O ALA A 48 3.341 -5.972 4.512 1.00 0.00 O ATOM 754 CB ALA A 48 2.643 -3.120 3.236 1.00 0.00 C ATOM 0 H ALA A 48 1.631 -1.997 5.201 1.00 0.00 H new ATOM 0 HA ALA A 48 1.285 -4.491 4.134 1.00 0.00 H new ATOM 0 HB1 ALA A 48 2.958 -3.818 2.460 1.00 0.00 H new ATOM 0 HB2 ALA A 48 1.843 -2.487 2.852 1.00 0.00 H new ATOM 0 HB3 ALA A 48 3.489 -2.498 3.529 1.00 0.00 H new ATOM 760 N GLN A 49 4.005 -4.323 5.889 1.00 0.00 N ATOM 761 CA GLN A 49 5.078 -5.080 6.498 1.00 0.00 C ATOM 762 C GLN A 49 4.532 -6.046 7.543 1.00 0.00 C ATOM 763 O GLN A 49 5.034 -7.159 7.699 1.00 0.00 O ATOM 764 CB GLN A 49 6.052 -4.112 7.147 1.00 0.00 C ATOM 765 CG GLN A 49 7.209 -3.714 6.245 1.00 0.00 C ATOM 766 CD GLN A 49 8.561 -4.038 6.849 1.00 0.00 C ATOM 767 OE1 GLN A 49 9.311 -4.857 6.318 1.00 0.00 O ATOM 768 NE2 GLN A 49 8.880 -3.393 7.965 1.00 0.00 N ATOM 0 H GLN A 49 3.909 -3.374 6.251 1.00 0.00 H new ATOM 0 HA GLN A 49 5.586 -5.664 5.730 1.00 0.00 H new ATOM 0 HB2 GLN A 49 5.512 -3.214 7.448 1.00 0.00 H new ATOM 0 HB3 GLN A 49 6.450 -4.565 8.055 1.00 0.00 H new ATOM 0 HG2 GLN A 49 7.111 -4.227 5.288 1.00 0.00 H new ATOM 0 HG3 GLN A 49 7.154 -2.645 6.041 1.00 0.00 H new ATOM 0 HE21 GLN A 49 8.227 -2.722 8.371 1.00 0.00 H new ATOM 0 HE22 GLN A 49 9.778 -3.568 8.417 1.00 0.00 H new ATOM 777 N LYS A 50 3.500 -5.610 8.259 1.00 0.00 N ATOM 778 CA LYS A 50 2.889 -6.437 9.296 1.00 0.00 C ATOM 779 C LYS A 50 1.940 -7.466 8.691 1.00 0.00 C ATOM 780 O LYS A 50 1.903 -8.613 9.127 1.00 0.00 O ATOM 781 CB LYS A 50 2.128 -5.562 10.301 1.00 0.00 C ATOM 782 CG LYS A 50 1.103 -6.319 11.144 1.00 0.00 C ATOM 783 CD LYS A 50 1.630 -6.600 12.543 1.00 0.00 C ATOM 784 CE LYS A 50 0.512 -6.581 13.572 1.00 0.00 C ATOM 785 NZ LYS A 50 -0.500 -7.643 13.313 1.00 0.00 N ATOM 0 H LYS A 50 3.070 -4.693 8.141 1.00 0.00 H new ATOM 0 HA LYS A 50 3.690 -6.965 9.813 1.00 0.00 H new ATOM 0 HB2 LYS A 50 2.847 -5.085 10.967 1.00 0.00 H new ATOM 0 HB3 LYS A 50 1.618 -4.766 9.759 1.00 0.00 H new ATOM 0 HG2 LYS A 50 0.184 -5.737 11.210 1.00 0.00 H new ATOM 0 HG3 LYS A 50 0.850 -7.259 10.654 1.00 0.00 H new ATOM 0 HD2 LYS A 50 2.124 -7.571 12.559 1.00 0.00 H new ATOM 0 HD3 LYS A 50 2.381 -5.856 12.806 1.00 0.00 H new ATOM 0 HE2 LYS A 50 0.933 -6.716 14.568 1.00 0.00 H new ATOM 0 HE3 LYS A 50 0.025 -5.606 13.561 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -1.190 -7.663 14.091 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -0.992 -7.443 12.419 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -0.026 -8.566 13.247 1.00 0.00 H new ATOM 799 N LEU A 51 1.162 -7.042 7.709 1.00 0.00 N ATOM 800 CA LEU A 51 0.197 -7.929 7.067 1.00 0.00 C ATOM 801 C LEU A 51 0.907 -9.072 6.364 1.00 0.00 C ATOM 802 O LEU A 51 0.535 -10.235 6.507 1.00 0.00 O ATOM 803 CB LEU A 51 -0.692 -7.188 6.053 1.00 0.00 C ATOM 804 CG LEU A 51 -0.884 -5.686 6.280 1.00 0.00 C ATOM 805 CD1 LEU A 51 -0.811 -4.933 4.963 1.00 0.00 C ATOM 806 CD2 LEU A 51 -2.200 -5.410 6.984 1.00 0.00 C ATOM 0 H LEU A 51 1.177 -6.092 7.337 1.00 0.00 H new ATOM 0 HA LEU A 51 -0.443 -8.319 7.859 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -0.268 -7.331 5.059 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -1.674 -7.661 6.051 1.00 0.00 H new ATOM 0 HG LEU A 51 -0.077 -5.333 6.922 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -0.950 -3.867 5.145 1.00 0.00 H new ATOM 0 HD12 LEU A 51 0.163 -5.099 4.503 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -1.594 -5.292 4.295 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -2.314 -4.336 7.134 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -3.024 -5.781 6.374 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -2.209 -5.915 7.950 1.00 0.00 H new ATOM 818 N ASN A 52 1.938 -8.737 5.602 1.00 0.00 N ATOM 819 CA ASN A 52 2.697 -9.748 4.881 1.00 0.00 C ATOM 820 C ASN A 52 3.206 -10.806 5.839 1.00 0.00 C ATOM 821 O ASN A 52 3.230 -11.996 5.524 1.00 0.00 O ATOM 822 CB ASN A 52 3.880 -9.113 4.156 1.00 0.00 C ATOM 823 CG ASN A 52 4.611 -10.102 3.270 1.00 0.00 C ATOM 824 OD1 ASN A 52 4.207 -10.356 2.137 1.00 0.00 O ATOM 825 ND2 ASN A 52 5.696 -10.666 3.789 1.00 0.00 N ATOM 0 H ASN A 52 2.266 -7.781 5.468 1.00 0.00 H new ATOM 0 HA ASN A 52 2.035 -10.211 4.149 1.00 0.00 H new ATOM 0 HB2 ASN A 52 3.526 -8.279 3.550 1.00 0.00 H new ATOM 0 HB3 ASN A 52 4.575 -8.703 4.889 1.00 0.00 H new ATOM 0 HD21 ASN A 52 6.231 -11.341 3.242 1.00 0.00 H new ATOM 0 HD22 ASN A 52 5.994 -10.424 4.734 1.00 0.00 H new ATOM 832 N ASP A 53 3.613 -10.358 7.017 1.00 0.00 N ATOM 833 CA ASP A 53 4.121 -11.254 8.033 1.00 0.00 C ATOM 834 C ASP A 53 2.985 -11.803 8.889 1.00 0.00 C ATOM 835 O ASP A 53 3.100 -12.882 9.472 1.00 0.00 O ATOM 836 CB ASP A 53 5.152 -10.550 8.914 1.00 0.00 C ATOM 837 CG ASP A 53 6.262 -9.903 8.107 1.00 0.00 C ATOM 838 OD1 ASP A 53 5.969 -9.356 7.023 1.00 0.00 O ATOM 839 OD2 ASP A 53 7.425 -9.942 8.560 1.00 0.00 O ATOM 0 H ASP A 53 3.599 -9.375 7.289 1.00 0.00 H new ATOM 0 HA ASP A 53 4.609 -12.088 7.528 1.00 0.00 H new ATOM 0 HB2 ASP A 53 4.653 -9.789 9.514 1.00 0.00 H new ATOM 0 HB3 ASP A 53 5.585 -11.271 9.608 1.00 0.00 H new ATOM 844 N VAL A 54 1.885 -11.051 8.968 1.00 0.00 N ATOM 845 CA VAL A 54 0.733 -11.461 9.759 1.00 0.00 C ATOM 846 C VAL A 54 0.302 -12.882 9.396 1.00 0.00 C ATOM 847 O VAL A 54 -0.305 -13.586 10.204 1.00 0.00 O ATOM 848 CB VAL A 54 -0.460 -10.480 9.587 1.00 0.00 C ATOM 849 CG1 VAL A 54 -1.275 -10.786 8.336 1.00 0.00 C ATOM 850 CG2 VAL A 54 -1.355 -10.530 10.808 1.00 0.00 C ATOM 0 H VAL A 54 1.772 -10.156 8.492 1.00 0.00 H new ATOM 0 HA VAL A 54 1.037 -11.441 10.806 1.00 0.00 H new ATOM 0 HB VAL A 54 -0.045 -9.478 9.476 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -2.098 -10.076 8.255 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -0.637 -10.703 7.456 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -1.674 -11.798 8.400 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -2.188 -9.839 10.677 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -1.740 -11.542 10.936 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -0.782 -10.245 11.691 1.00 0.00 H new