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 21 ASN : amide:sc= -0.363 K(o=-11,f=-12) USER MOD Set 1.2: A 52 ASN : amide:sc= -10.8! C(o=-11!,f=-12!) USER MOD Single : A 9 GLN : amide:sc= -4.27 K(o=-4.3,f=-12!) USER MOD Single : A 10 GLN : amide:sc=-0.00354 X(o=-0.0035,f=-0.12) USER MOD Single : A 11 ASN : amide:sc= -0.232 K(o=-0.23,f=-1.5!) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN :FLIP amide:sc= -0.741 F(o=-1.4,f=-0.74) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN :FLIP amide:sc= -2.63! C(o=-5.1!,f=-2.6!) USER MOD Single : A 26 GLN : amide:sc= -4.29! C(o=-4.3!,f=-9!) 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) USER MOD Single : A 33 SER OG : rot 77:sc= 0.257 USER MOD Single : A 41 SER OG : rot 100:sc= -1.73! USER MOD Single : A 43 ASN : amide:sc= -0.377 X(o=-0.38,f=0) USER MOD Single : A 49 GLN : amide:sc= -0.229 X(o=-0.23,f=0) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 149 N GLN A 9 2.341 7.279 -2.549 1.00 0.00 N ATOM 150 CA GLN A 9 1.413 6.209 -2.877 1.00 0.00 C ATOM 151 C GLN A 9 2.097 5.106 -3.688 1.00 0.00 C ATOM 152 O GLN A 9 1.943 3.923 -3.392 1.00 0.00 O ATOM 153 CB GLN A 9 0.216 6.774 -3.645 1.00 0.00 C ATOM 154 CG GLN A 9 -0.587 5.722 -4.385 1.00 0.00 C ATOM 155 CD GLN A 9 -0.184 5.593 -5.842 1.00 0.00 C ATOM 156 OE1 GLN A 9 0.785 4.910 -6.172 1.00 0.00 O ATOM 157 NE2 GLN A 9 -0.929 6.247 -6.725 1.00 0.00 N ATOM 0 HA GLN A 9 1.063 5.765 -1.945 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -0.440 7.294 -2.946 1.00 0.00 H new ATOM 0 HB3 GLN A 9 0.572 7.516 -4.360 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -0.459 4.759 -3.891 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -1.646 5.972 -4.326 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -1.724 6.802 -6.409 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -0.706 6.194 -7.719 1.00 0.00 H new ATOM 166 N GLN A 10 2.844 5.499 -4.716 1.00 0.00 N ATOM 167 CA GLN A 10 3.536 4.536 -5.569 1.00 0.00 C ATOM 168 C GLN A 10 4.492 3.664 -4.762 1.00 0.00 C ATOM 169 O GLN A 10 4.483 2.435 -4.882 1.00 0.00 O ATOM 170 CB GLN A 10 4.304 5.264 -6.674 1.00 0.00 C ATOM 171 CG GLN A 10 3.425 6.131 -7.550 1.00 0.00 C ATOM 172 CD GLN A 10 3.710 5.950 -9.032 1.00 0.00 C ATOM 173 OE1 GLN A 10 4.867 5.874 -9.448 1.00 0.00 O ATOM 174 NE2 GLN A 10 2.655 5.873 -9.830 1.00 0.00 N ATOM 0 H GLN A 10 2.986 6.474 -4.978 1.00 0.00 H new ATOM 0 HA GLN A 10 2.783 3.889 -6.018 1.00 0.00 H new ATOM 0 HB2 GLN A 10 5.076 5.885 -6.220 1.00 0.00 H new ATOM 0 HB3 GLN A 10 4.812 4.528 -7.298 1.00 0.00 H new ATOM 0 HG2 GLN A 10 2.379 5.895 -7.354 1.00 0.00 H new ATOM 0 HG3 GLN A 10 3.571 7.177 -7.282 1.00 0.00 H new ATOM 0 HE21 GLN A 10 1.715 5.941 -9.440 1.00 0.00 H new ATOM 0 HE22 GLN A 10 2.783 5.746 -10.834 1.00 0.00 H new ATOM 183 N ASN A 11 5.318 4.303 -3.940 1.00 0.00 N ATOM 184 CA ASN A 11 6.282 3.585 -3.117 1.00 0.00 C ATOM 185 C ASN A 11 5.575 2.610 -2.178 1.00 0.00 C ATOM 186 O ASN A 11 6.126 1.569 -1.818 1.00 0.00 O ATOM 187 CB ASN A 11 7.131 4.574 -2.304 1.00 0.00 C ATOM 188 CG ASN A 11 8.595 4.534 -2.696 1.00 0.00 C ATOM 189 OD1 ASN A 11 8.939 4.162 -3.818 1.00 0.00 O ATOM 190 ND2 ASN A 11 9.467 4.917 -1.772 1.00 0.00 N ATOM 0 H ASN A 11 5.338 5.316 -3.827 1.00 0.00 H new ATOM 0 HA ASN A 11 6.935 3.016 -3.778 1.00 0.00 H new ATOM 0 HB2 ASN A 11 6.746 5.584 -2.448 1.00 0.00 H new ATOM 0 HB3 ASN A 11 7.035 4.345 -1.243 1.00 0.00 H new ATOM 0 HD21 ASN A 11 10.466 4.910 -1.979 1.00 0.00 H new ATOM 0 HD22 ASN A 11 9.139 5.218 -0.854 1.00 0.00 H new ATOM 197 N ALA A 12 4.353 2.955 -1.784 1.00 0.00 N ATOM 198 CA ALA A 12 3.582 2.109 -0.884 1.00 0.00 C ATOM 199 C ALA A 12 2.987 0.907 -1.619 1.00 0.00 C ATOM 200 O ALA A 12 2.735 -0.129 -1.014 1.00 0.00 O ATOM 201 CB ALA A 12 2.494 2.921 -0.194 1.00 0.00 C ATOM 0 H ALA A 12 3.879 3.810 -2.073 1.00 0.00 H new ATOM 0 HA ALA A 12 4.259 1.722 -0.123 1.00 0.00 H new ATOM 0 HB1 ALA A 12 1.927 2.274 0.475 1.00 0.00 H new ATOM 0 HB2 ALA A 12 2.951 3.727 0.381 1.00 0.00 H new ATOM 0 HB3 ALA A 12 1.825 3.344 -0.943 1.00 0.00 H new ATOM 207 N PHE A 13 2.777 1.040 -2.931 1.00 0.00 N ATOM 208 CA PHE A 13 2.223 -0.055 -3.737 1.00 0.00 C ATOM 209 C PHE A 13 3.098 -1.295 -3.615 1.00 0.00 C ATOM 210 O PHE A 13 2.639 -2.351 -3.178 1.00 0.00 O ATOM 211 CB PHE A 13 2.113 0.365 -5.203 1.00 0.00 C ATOM 212 CG PHE A 13 1.427 -0.653 -6.068 1.00 0.00 C ATOM 213 CD1 PHE A 13 2.083 -1.811 -6.452 1.00 0.00 C ATOM 214 CD2 PHE A 13 0.124 -0.452 -6.496 1.00 0.00 C ATOM 215 CE1 PHE A 13 1.453 -2.750 -7.248 1.00 0.00 C ATOM 216 CE2 PHE A 13 -0.511 -1.387 -7.292 1.00 0.00 C ATOM 217 CZ PHE A 13 0.154 -2.537 -7.668 1.00 0.00 C ATOM 0 H PHE A 13 2.980 1.890 -3.457 1.00 0.00 H new ATOM 0 HA PHE A 13 1.226 -0.288 -3.363 1.00 0.00 H new ATOM 0 HB2 PHE A 13 1.568 1.307 -5.263 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.113 0.549 -5.596 1.00 0.00 H new ATOM 0 HD1 PHE A 13 3.098 -1.982 -6.126 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -0.401 0.445 -6.204 1.00 0.00 H new ATOM 0 HE1 PHE A 13 1.976 -3.649 -7.541 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -1.526 -1.218 -7.619 1.00 0.00 H new ATOM 0 HZ PHE A 13 -0.340 -3.269 -8.289 1.00 0.00 H new ATOM 227 N TYR A 14 4.367 -1.159 -3.991 1.00 0.00 N ATOM 228 CA TYR A 14 5.305 -2.274 -3.904 1.00 0.00 C ATOM 229 C TYR A 14 5.409 -2.757 -2.464 1.00 0.00 C ATOM 230 O TYR A 14 5.649 -3.936 -2.214 1.00 0.00 O ATOM 231 CB TYR A 14 6.681 -1.864 -4.428 1.00 0.00 C ATOM 232 CG TYR A 14 6.693 -1.537 -5.905 1.00 0.00 C ATOM 233 CD1 TYR A 14 6.188 -2.433 -6.838 1.00 0.00 C ATOM 234 CD2 TYR A 14 7.211 -0.333 -6.365 1.00 0.00 C ATOM 235 CE1 TYR A 14 6.198 -2.138 -8.188 1.00 0.00 C ATOM 236 CE2 TYR A 14 7.224 -0.031 -7.715 1.00 0.00 C ATOM 237 CZ TYR A 14 6.716 -0.937 -8.621 1.00 0.00 C ATOM 238 OH TYR A 14 6.727 -0.639 -9.965 1.00 0.00 O ATOM 0 H TYR A 14 4.767 -0.295 -4.356 1.00 0.00 H new ATOM 0 HA TYR A 14 4.933 -3.090 -4.524 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.030 -0.995 -3.869 1.00 0.00 H new ATOM 0 HB3 TYR A 14 7.389 -2.671 -4.237 1.00 0.00 H new ATOM 0 HD1 TYR A 14 5.781 -3.376 -6.503 1.00 0.00 H new ATOM 0 HD2 TYR A 14 7.610 0.379 -5.657 1.00 0.00 H new ATOM 0 HE1 TYR A 14 5.801 -2.846 -8.901 1.00 0.00 H new ATOM 0 HE2 TYR A 14 7.630 0.910 -8.057 1.00 0.00 H new ATOM 0 HH TYR A 14 7.125 0.246 -10.101 1.00 0.00 H new ATOM 248 N GLU A 15 5.201 -1.843 -1.518 1.00 0.00 N ATOM 249 CA GLU A 15 5.242 -2.193 -0.104 1.00 0.00 C ATOM 250 C GLU A 15 4.003 -3.002 0.242 1.00 0.00 C ATOM 251 O GLU A 15 4.101 -4.090 0.801 1.00 0.00 O ATOM 252 CB GLU A 15 5.321 -0.937 0.761 1.00 0.00 C ATOM 253 CG GLU A 15 6.644 -0.197 0.639 1.00 0.00 C ATOM 254 CD GLU A 15 7.463 -0.250 1.914 1.00 0.00 C ATOM 255 OE1 GLU A 15 7.221 -1.156 2.739 1.00 0.00 O ATOM 256 OE2 GLU A 15 8.347 0.616 2.089 1.00 0.00 O ATOM 0 H GLU A 15 5.004 -0.860 -1.706 1.00 0.00 H new ATOM 0 HA GLU A 15 6.133 -2.789 0.094 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.510 -0.263 0.484 1.00 0.00 H new ATOM 0 HB3 GLU A 15 5.163 -1.213 1.804 1.00 0.00 H new ATOM 0 HG2 GLU A 15 7.223 -0.628 -0.178 1.00 0.00 H new ATOM 0 HG3 GLU A 15 6.451 0.844 0.379 1.00 0.00 H new ATOM 263 N VAL A 16 2.836 -2.483 -0.146 1.00 0.00 N ATOM 264 CA VAL A 16 1.572 -3.182 0.069 1.00 0.00 C ATOM 265 C VAL A 16 1.759 -4.643 -0.276 1.00 0.00 C ATOM 266 O VAL A 16 1.304 -5.545 0.424 1.00 0.00 O ATOM 267 CB VAL A 16 0.477 -2.625 -0.846 1.00 0.00 C ATOM 268 CG1 VAL A 16 -0.800 -3.432 -0.711 1.00 0.00 C ATOM 269 CG2 VAL A 16 0.229 -1.153 -0.557 1.00 0.00 C ATOM 0 H VAL A 16 2.743 -1.580 -0.611 1.00 0.00 H new ATOM 0 HA VAL A 16 1.278 -3.050 1.110 1.00 0.00 H new ATOM 0 HB VAL A 16 0.819 -2.710 -1.878 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -1.563 -3.018 -1.370 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -0.606 -4.469 -0.986 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -1.150 -3.390 0.321 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -0.552 -0.779 -1.219 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -0.086 -1.034 0.480 1.00 0.00 H new ATOM 0 HG23 VAL A 16 1.147 -0.590 -0.725 1.00 0.00 H new ATOM 279 N LEU A 17 2.455 -4.833 -1.382 1.00 0.00 N ATOM 280 CA LEU A 17 2.769 -6.139 -1.905 1.00 0.00 C ATOM 281 C LEU A 17 3.975 -6.724 -1.160 1.00 0.00 C ATOM 282 O LEU A 17 4.038 -7.919 -0.874 1.00 0.00 O ATOM 283 CB LEU A 17 3.072 -5.994 -3.385 1.00 0.00 C ATOM 284 CG LEU A 17 1.921 -5.441 -4.222 1.00 0.00 C ATOM 285 CD1 LEU A 17 2.295 -5.466 -5.690 1.00 0.00 C ATOM 286 CD2 LEU A 17 0.647 -6.237 -3.985 1.00 0.00 C ATOM 0 H LEU A 17 2.822 -4.067 -1.948 1.00 0.00 H new ATOM 0 HA LEU A 17 1.928 -6.818 -1.766 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.936 -5.339 -3.502 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.355 -6.969 -3.781 1.00 0.00 H new ATOM 0 HG LEU A 17 1.735 -4.411 -3.919 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.470 -5.070 -6.282 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.183 -4.854 -5.850 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.502 -6.492 -5.995 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.158 -5.824 -4.592 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.812 -7.278 -4.261 1.00 0.00 H new ATOM 0 HD23 LEU A 17 0.373 -6.180 -2.932 1.00 0.00 H new ATOM 298 N ASN A 18 4.919 -5.836 -0.846 1.00 0.00 N ATOM 299 CA ASN A 18 6.146 -6.164 -0.123 1.00 0.00 C ATOM 300 C ASN A 18 6.739 -7.516 -0.529 1.00 0.00 C ATOM 301 O ASN A 18 7.461 -7.619 -1.521 1.00 0.00 O ATOM 302 CB ASN A 18 5.896 -6.120 1.395 1.00 0.00 C ATOM 303 CG ASN A 18 7.110 -6.541 2.201 1.00 0.00 C ATOM 304 OD1 ASN A 18 6.885 -7.331 3.243 1.00 0.00 O flip ATOM 305 ND2 ASN A 18 8.240 -6.160 1.889 1.00 0.00 N flip ATOM 0 H ASN A 18 4.850 -4.849 -1.093 1.00 0.00 H new ATOM 0 HA ASN A 18 6.883 -5.408 -0.395 1.00 0.00 H new ATOM 0 HB2 ASN A 18 5.607 -5.109 1.682 1.00 0.00 H new ATOM 0 HB3 ASN A 18 5.058 -6.773 1.640 1.00 0.00 H new ATOM 0 HD21 ASN A 18 8.368 -5.553 1.080 1.00 0.00 H new ATOM 0 HD22 ASN A 18 9.047 -6.452 2.440 1.00 0.00 H new ATOM 312 N MET A 19 6.458 -8.532 0.271 1.00 0.00 N ATOM 313 CA MET A 19 6.987 -9.874 0.045 1.00 0.00 C ATOM 314 C MET A 19 5.931 -10.810 -0.541 1.00 0.00 C ATOM 315 O MET A 19 4.758 -10.452 -0.637 1.00 0.00 O ATOM 316 CB MET A 19 7.506 -10.438 1.370 1.00 0.00 C ATOM 317 CG MET A 19 9.022 -10.431 1.483 1.00 0.00 C ATOM 318 SD MET A 19 9.591 -10.093 3.160 1.00 0.00 S ATOM 319 CE MET A 19 11.279 -9.579 2.848 1.00 0.00 C ATOM 0 H MET A 19 5.859 -8.454 1.093 1.00 0.00 H new ATOM 0 HA MET A 19 7.799 -9.804 -0.679 1.00 0.00 H new ATOM 0 HB2 MET A 19 7.086 -9.857 2.191 1.00 0.00 H new ATOM 0 HB3 MET A 19 7.146 -11.460 1.486 1.00 0.00 H new ATOM 0 HG2 MET A 19 9.411 -11.396 1.159 1.00 0.00 H new ATOM 0 HG3 MET A 19 9.430 -9.680 0.807 1.00 0.00 H new ATOM 0 HE1 MET A 19 11.766 -9.335 3.792 1.00 0.00 H new ATOM 0 HE2 MET A 19 11.821 -10.388 2.359 1.00 0.00 H new ATOM 0 HE3 MET A 19 11.278 -8.700 2.203 1.00 0.00 H new ATOM 329 N PRO A 20 6.336 -12.032 -0.937 1.00 0.00 N ATOM 330 CA PRO A 20 5.413 -13.018 -1.504 1.00 0.00 C ATOM 331 C PRO A 20 4.453 -13.585 -0.462 1.00 0.00 C ATOM 332 O PRO A 20 3.391 -14.106 -0.806 1.00 0.00 O ATOM 333 CB PRO A 20 6.338 -14.111 -2.024 1.00 0.00 C ATOM 334 CG PRO A 20 7.566 -14.002 -1.190 1.00 0.00 C ATOM 335 CD PRO A 20 7.717 -12.547 -0.857 1.00 0.00 C ATOM 0 HA PRO A 20 4.773 -12.581 -2.270 1.00 0.00 H new ATOM 0 HB2 PRO A 20 5.880 -15.095 -1.927 1.00 0.00 H new ATOM 0 HB3 PRO A 20 6.564 -13.968 -3.081 1.00 0.00 H new ATOM 0 HG2 PRO A 20 7.476 -14.601 -0.284 1.00 0.00 H new ATOM 0 HG3 PRO A 20 8.438 -14.370 -1.731 1.00 0.00 H new ATOM 0 HD2 PRO A 20 8.142 -12.404 0.137 1.00 0.00 H new ATOM 0 HD3 PRO A 20 8.376 -12.040 -1.562 1.00 0.00 H new ATOM 343 N ASN A 21 4.822 -13.473 0.814 1.00 0.00 N ATOM 344 CA ASN A 21 3.978 -13.972 1.900 1.00 0.00 C ATOM 345 C ASN A 21 2.550 -13.460 1.736 1.00 0.00 C ATOM 346 O ASN A 21 1.586 -14.205 1.909 1.00 0.00 O ATOM 347 CB ASN A 21 4.530 -13.545 3.264 1.00 0.00 C ATOM 348 CG ASN A 21 6.038 -13.685 3.354 1.00 0.00 C ATOM 349 OD1 ASN A 21 6.609 -14.678 2.904 1.00 0.00 O ATOM 350 ND2 ASN A 21 6.691 -12.688 3.938 1.00 0.00 N ATOM 0 H ASN A 21 5.695 -13.044 1.120 1.00 0.00 H new ATOM 0 HA ASN A 21 3.977 -15.061 1.854 1.00 0.00 H new ATOM 0 HB2 ASN A 21 4.253 -12.508 3.455 1.00 0.00 H new ATOM 0 HB3 ASN A 21 4.066 -14.148 4.044 1.00 0.00 H new ATOM 0 HD21 ASN A 21 7.706 -12.727 4.028 1.00 0.00 H new ATOM 0 HD22 ASN A 21 6.178 -11.883 4.297 1.00 0.00 H new ATOM 357 N LEU A 22 2.430 -12.184 1.383 1.00 0.00 N ATOM 358 CA LEU A 22 1.129 -11.565 1.170 1.00 0.00 C ATOM 359 C LEU A 22 0.944 -11.231 -0.300 1.00 0.00 C ATOM 360 O LEU A 22 1.913 -11.187 -1.056 1.00 0.00 O ATOM 361 CB LEU A 22 0.979 -10.310 2.034 1.00 0.00 C ATOM 362 CG LEU A 22 0.318 -9.097 1.372 1.00 0.00 C ATOM 363 CD1 LEU A 22 -0.167 -8.134 2.436 1.00 0.00 C ATOM 364 CD2 LEU A 22 1.282 -8.405 0.422 1.00 0.00 C ATOM 0 H LEU A 22 3.222 -11.558 1.238 1.00 0.00 H new ATOM 0 HA LEU A 22 0.354 -12.272 1.466 1.00 0.00 H new ATOM 0 HB2 LEU A 22 0.400 -10.573 2.919 1.00 0.00 H new ATOM 0 HB3 LEU A 22 1.970 -10.013 2.378 1.00 0.00 H new ATOM 0 HG LEU A 22 -0.536 -9.440 0.788 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -0.636 -7.273 1.961 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -0.893 -8.635 3.077 1.00 0.00 H new ATOM 0 HD13 LEU A 22 0.679 -7.800 3.037 1.00 0.00 H new ATOM 0 HD21 LEU A 22 0.789 -7.547 -0.035 1.00 0.00 H new ATOM 0 HD22 LEU A 22 2.159 -8.068 0.975 1.00 0.00 H new ATOM 0 HD23 LEU A 22 1.591 -9.103 -0.356 1.00 0.00 H new ATOM 376 N ASN A 23 -0.307 -10.987 -0.685 1.00 0.00 N ATOM 377 CA ASN A 23 -0.667 -10.636 -2.068 1.00 0.00 C ATOM 378 C ASN A 23 -2.039 -11.208 -2.421 1.00 0.00 C ATOM 379 O ASN A 23 -2.226 -11.809 -3.478 1.00 0.00 O ATOM 380 CB ASN A 23 0.386 -11.135 -3.079 1.00 0.00 C ATOM 381 CG ASN A 23 0.007 -10.845 -4.519 1.00 0.00 C ATOM 382 OD1 ASN A 23 0.280 -9.625 -4.968 1.00 0.00 O flip ATOM 383 ND2 ASN A 23 -0.518 -11.707 -5.224 1.00 0.00 N flip ATOM 0 H ASN A 23 -1.105 -11.026 -0.050 1.00 0.00 H new ATOM 0 HA ASN A 23 -0.701 -9.548 -2.130 1.00 0.00 H new ATOM 0 HB2 ASN A 23 1.344 -10.665 -2.859 1.00 0.00 H new ATOM 0 HB3 ASN A 23 0.522 -12.209 -2.954 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -0.711 -12.632 -4.840 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -0.760 -11.496 -6.192 1.00 0.00 H new ATOM 390 N GLU A 24 -2.999 -11.007 -1.528 1.00 0.00 N ATOM 391 CA GLU A 24 -4.355 -11.493 -1.745 1.00 0.00 C ATOM 392 C GLU A 24 -5.412 -10.421 -1.430 1.00 0.00 C ATOM 393 O GLU A 24 -5.826 -9.677 -2.319 1.00 0.00 O ATOM 394 CB GLU A 24 -4.611 -12.768 -0.927 1.00 0.00 C ATOM 395 CG GLU A 24 -3.407 -13.247 -0.128 1.00 0.00 C ATOM 396 CD GLU A 24 -3.610 -14.631 0.458 1.00 0.00 C ATOM 397 OE1 GLU A 24 -4.761 -14.963 0.812 1.00 0.00 O ATOM 398 OE2 GLU A 24 -2.617 -15.382 0.561 1.00 0.00 O ATOM 0 H GLU A 24 -2.864 -10.511 -0.647 1.00 0.00 H new ATOM 0 HA GLU A 24 -4.447 -11.733 -2.804 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -5.439 -12.587 -0.242 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -4.925 -13.563 -1.603 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -2.528 -13.254 -0.772 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -3.206 -12.541 0.678 1.00 0.00 H new ATOM 405 N ASP A 25 -5.861 -10.359 -0.180 1.00 0.00 N ATOM 406 CA ASP A 25 -6.883 -9.397 0.229 1.00 0.00 C ATOM 407 C ASP A 25 -6.288 -8.084 0.736 1.00 0.00 C ATOM 408 O ASP A 25 -6.724 -6.998 0.356 1.00 0.00 O ATOM 409 CB ASP A 25 -7.763 -10.016 1.316 1.00 0.00 C ATOM 410 CG ASP A 25 -9.234 -9.958 0.971 1.00 0.00 C ATOM 411 OD1 ASP A 25 -9.826 -8.861 1.060 1.00 0.00 O ATOM 412 OD2 ASP A 25 -9.799 -11.012 0.612 1.00 0.00 O ATOM 0 H ASP A 25 -5.532 -10.966 0.571 1.00 0.00 H new ATOM 0 HA ASP A 25 -7.477 -9.161 -0.654 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -7.469 -11.054 1.469 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -7.593 -9.494 2.258 1.00 0.00 H new ATOM 417 N GLN A 26 -5.317 -8.206 1.631 1.00 0.00 N ATOM 418 CA GLN A 26 -4.664 -7.059 2.257 1.00 0.00 C ATOM 419 C GLN A 26 -4.408 -5.912 1.299 1.00 0.00 C ATOM 420 O GLN A 26 -4.579 -4.744 1.650 1.00 0.00 O ATOM 421 CB GLN A 26 -3.340 -7.493 2.874 1.00 0.00 C ATOM 422 CG GLN A 26 -3.446 -7.828 4.352 1.00 0.00 C ATOM 423 CD GLN A 26 -2.966 -9.232 4.669 1.00 0.00 C ATOM 424 OE1 GLN A 26 -2.293 -9.869 3.859 1.00 0.00 O ATOM 425 NE2 GLN A 26 -3.311 -9.721 5.855 1.00 0.00 N ATOM 0 H GLN A 26 -4.957 -9.107 1.946 1.00 0.00 H new ATOM 0 HA GLN A 26 -5.352 -6.694 3.020 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -2.966 -8.365 2.337 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -2.607 -6.697 2.741 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -2.861 -7.110 4.926 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -4.483 -7.722 4.671 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -3.870 -9.158 6.496 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -3.017 -10.660 6.125 1.00 0.00 H new ATOM 434 N ARG A 27 -3.976 -6.244 0.106 1.00 0.00 N ATOM 435 CA ARG A 27 -3.669 -5.233 -0.891 1.00 0.00 C ATOM 436 C ARG A 27 -4.924 -4.776 -1.606 1.00 0.00 C ATOM 437 O ARG A 27 -4.986 -3.662 -2.112 1.00 0.00 O ATOM 438 CB ARG A 27 -2.637 -5.748 -1.885 1.00 0.00 C ATOM 439 CG ARG A 27 -1.485 -6.484 -1.216 1.00 0.00 C ATOM 440 CD ARG A 27 -1.888 -7.892 -0.806 1.00 0.00 C ATOM 441 NE ARG A 27 -2.898 -8.454 -1.710 1.00 0.00 N ATOM 442 CZ ARG A 27 -2.763 -8.533 -3.039 1.00 0.00 C ATOM 443 NH1 ARG A 27 -1.625 -8.195 -3.625 1.00 0.00 N ATOM 444 NH2 ARG A 27 -3.768 -8.976 -3.785 1.00 0.00 N ATOM 0 H ARG A 27 -3.827 -7.205 -0.203 1.00 0.00 H new ATOM 0 HA ARG A 27 -3.244 -4.372 -0.376 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -3.125 -6.416 -2.594 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -2.242 -4.909 -2.458 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -0.636 -6.531 -1.899 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -1.157 -5.928 -0.338 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -1.008 -8.535 -0.800 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -2.279 -7.877 0.211 1.00 0.00 H new ATOM 0 HE ARG A 27 -3.761 -8.808 -1.298 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -0.839 -7.870 -3.063 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -1.535 -8.260 -4.639 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -4.644 -9.257 -3.345 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -3.664 -9.036 -4.798 1.00 0.00 H new ATOM 458 N ASN A 28 -5.942 -5.621 -1.630 1.00 0.00 N ATOM 459 CA ASN A 28 -7.189 -5.243 -2.272 1.00 0.00 C ATOM 460 C ASN A 28 -7.685 -3.925 -1.683 1.00 0.00 C ATOM 461 O ASN A 28 -8.087 -3.011 -2.407 1.00 0.00 O ATOM 462 CB ASN A 28 -8.242 -6.336 -2.089 1.00 0.00 C ATOM 463 CG ASN A 28 -9.114 -6.505 -3.312 1.00 0.00 C ATOM 464 OD1 ASN A 28 -8.803 -7.294 -4.204 1.00 0.00 O ATOM 465 ND2 ASN A 28 -10.213 -5.762 -3.359 1.00 0.00 N ATOM 0 H ASN A 28 -5.931 -6.555 -1.221 1.00 0.00 H new ATOM 0 HA ASN A 28 -7.014 -5.117 -3.340 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -7.746 -7.281 -1.866 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -8.868 -6.094 -1.230 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -10.842 -5.831 -4.159 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -10.429 -5.122 -2.595 1.00 0.00 H new ATOM 472 N ALA A 29 -7.618 -3.824 -0.359 1.00 0.00 N ATOM 473 CA ALA A 29 -8.032 -2.617 0.341 1.00 0.00 C ATOM 474 C ALA A 29 -6.872 -1.639 0.453 1.00 0.00 C ATOM 475 O ALA A 29 -7.066 -0.424 0.444 1.00 0.00 O ATOM 476 CB ALA A 29 -8.572 -2.964 1.721 1.00 0.00 C ATOM 0 H ALA A 29 -7.279 -4.568 0.251 1.00 0.00 H new ATOM 0 HA ALA A 29 -8.827 -2.141 -0.233 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -8.878 -2.051 2.232 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -9.431 -3.628 1.619 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -7.795 -3.462 2.301 1.00 0.00 H new ATOM 482 N PHE A 30 -5.660 -2.179 0.548 1.00 0.00 N ATOM 483 CA PHE A 30 -4.464 -1.355 0.651 1.00 0.00 C ATOM 484 C PHE A 30 -4.174 -0.667 -0.676 1.00 0.00 C ATOM 485 O PHE A 30 -4.009 0.548 -0.723 1.00 0.00 O ATOM 486 CB PHE A 30 -3.265 -2.200 1.096 1.00 0.00 C ATOM 487 CG PHE A 30 -3.156 -2.344 2.580 1.00 0.00 C ATOM 488 CD1 PHE A 30 -4.269 -2.612 3.364 1.00 0.00 C ATOM 489 CD2 PHE A 30 -1.931 -2.195 3.193 1.00 0.00 C ATOM 490 CE1 PHE A 30 -4.149 -2.729 4.733 1.00 0.00 C ATOM 491 CE2 PHE A 30 -1.807 -2.304 4.553 1.00 0.00 C ATOM 492 CZ PHE A 30 -2.915 -2.572 5.331 1.00 0.00 C ATOM 0 H PHE A 30 -5.482 -3.183 0.556 1.00 0.00 H new ATOM 0 HA PHE A 30 -4.639 -0.587 1.404 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -3.342 -3.190 0.647 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -2.350 -1.747 0.714 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -5.237 -2.730 2.899 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -1.057 -1.989 2.593 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -5.019 -2.943 5.336 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -0.840 -2.180 5.017 1.00 0.00 H new ATOM 0 HZ PHE A 30 -2.817 -2.658 6.403 1.00 0.00 H new ATOM 502 N ILE A 31 -4.142 -1.436 -1.764 1.00 0.00 N ATOM 503 CA ILE A 31 -3.901 -0.871 -3.076 1.00 0.00 C ATOM 504 C ILE A 31 -4.853 0.297 -3.311 1.00 0.00 C ATOM 505 O ILE A 31 -4.459 1.342 -3.831 1.00 0.00 O ATOM 506 CB ILE A 31 -4.089 -1.925 -4.188 1.00 0.00 C ATOM 507 CG1 ILE A 31 -3.138 -3.111 -3.978 1.00 0.00 C ATOM 508 CG2 ILE A 31 -3.852 -1.289 -5.543 1.00 0.00 C ATOM 509 CD1 ILE A 31 -3.668 -4.413 -4.538 1.00 0.00 C ATOM 0 H ILE A 31 -4.280 -2.447 -1.755 1.00 0.00 H new ATOM 0 HA ILE A 31 -2.868 -0.524 -3.111 1.00 0.00 H new ATOM 0 HB ILE A 31 -5.111 -2.300 -4.146 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -2.180 -2.886 -4.446 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -2.951 -3.232 -2.911 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -3.986 -2.037 -6.324 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -4.563 -0.476 -5.693 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -2.836 -0.895 -5.588 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -2.946 -5.209 -4.355 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -4.612 -4.661 -4.052 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -3.829 -4.309 -5.611 1.00 0.00 H new ATOM 521 N GLN A 32 -6.107 0.122 -2.896 1.00 0.00 N ATOM 522 CA GLN A 32 -7.103 1.178 -3.033 1.00 0.00 C ATOM 523 C GLN A 32 -6.772 2.324 -2.086 1.00 0.00 C ATOM 524 O GLN A 32 -6.888 3.496 -2.443 1.00 0.00 O ATOM 525 CB GLN A 32 -8.502 0.640 -2.736 1.00 0.00 C ATOM 526 CG GLN A 32 -9.016 -0.323 -3.792 1.00 0.00 C ATOM 527 CD GLN A 32 -10.505 -0.543 -3.701 1.00 0.00 C ATOM 528 OE1 GLN A 32 -11.001 -1.139 -2.745 1.00 0.00 O ATOM 529 NE2 GLN A 32 -11.237 -0.063 -4.702 1.00 0.00 N ATOM 0 H GLN A 32 -6.453 -0.735 -2.465 1.00 0.00 H new ATOM 0 HA GLN A 32 -7.086 1.543 -4.060 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -8.491 0.136 -1.770 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -9.195 1.477 -2.651 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -8.769 0.063 -4.781 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -8.504 -1.279 -3.686 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -10.786 0.425 -5.476 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -12.250 -0.183 -4.696 1.00 0.00 H new ATOM 538 N SER A 33 -6.340 1.968 -0.877 1.00 0.00 N ATOM 539 CA SER A 33 -5.966 2.958 0.129 1.00 0.00 C ATOM 540 C SER A 33 -4.910 3.905 -0.421 1.00 0.00 C ATOM 541 O SER A 33 -4.874 5.087 -0.081 1.00 0.00 O ATOM 542 CB SER A 33 -5.446 2.268 1.388 1.00 0.00 C ATOM 543 OG SER A 33 -6.511 1.912 2.252 1.00 0.00 O ATOM 0 H SER A 33 -6.241 1.000 -0.571 1.00 0.00 H new ATOM 0 HA SER A 33 -6.853 3.536 0.387 1.00 0.00 H new ATOM 0 HB2 SER A 33 -4.884 1.376 1.112 1.00 0.00 H new ATOM 0 HB3 SER A 33 -4.756 2.930 1.911 1.00 0.00 H new ATOM 0 HG SER A 33 -6.961 1.114 1.904 1.00 0.00 H new ATOM 656 N SER A 41 -0.782 6.593 2.470 1.00 0.00 N ATOM 657 CA SER A 41 -0.082 5.573 1.706 1.00 0.00 C ATOM 658 C SER A 41 1.030 4.963 2.540 1.00 0.00 C ATOM 659 O SER A 41 1.449 3.831 2.309 1.00 0.00 O ATOM 660 CB SER A 41 0.464 6.142 0.401 1.00 0.00 C ATOM 661 OG SER A 41 -0.504 6.044 -0.630 1.00 0.00 O ATOM 0 HA SER A 41 -0.793 4.788 1.450 1.00 0.00 H new ATOM 0 HB2 SER A 41 0.747 7.185 0.543 1.00 0.00 H new ATOM 0 HB3 SER A 41 1.366 5.603 0.112 1.00 0.00 H new ATOM 0 HG SER A 41 -0.947 6.910 -0.746 1.00 0.00 H new ATOM 667 N ALA A 42 1.477 5.700 3.541 1.00 0.00 N ATOM 668 CA ALA A 42 2.498 5.200 4.434 1.00 0.00 C ATOM 669 C ALA A 42 1.868 4.195 5.393 1.00 0.00 C ATOM 670 O ALA A 42 2.545 3.331 5.947 1.00 0.00 O ATOM 671 CB ALA A 42 3.161 6.340 5.193 1.00 0.00 C ATOM 0 H ALA A 42 1.149 6.642 3.753 1.00 0.00 H new ATOM 0 HA ALA A 42 3.276 4.704 3.854 1.00 0.00 H new ATOM 0 HB1 ALA A 42 3.925 5.938 5.858 1.00 0.00 H new ATOM 0 HB2 ALA A 42 3.622 7.029 4.485 1.00 0.00 H new ATOM 0 HB3 ALA A 42 2.411 6.871 5.780 1.00 0.00 H new ATOM 677 N ASN A 43 0.547 4.317 5.566 1.00 0.00 N ATOM 678 CA ASN A 43 -0.214 3.431 6.432 1.00 0.00 C ATOM 679 C ASN A 43 -0.316 2.065 5.787 1.00 0.00 C ATOM 680 O ASN A 43 -0.059 1.035 6.408 1.00 0.00 O ATOM 681 CB ASN A 43 -1.619 3.997 6.622 1.00 0.00 C ATOM 682 CG ASN A 43 -1.680 5.051 7.710 1.00 0.00 C ATOM 683 OD1 ASN A 43 -2.436 4.923 8.674 1.00 0.00 O ATOM 684 ND2 ASN A 43 -0.883 6.104 7.560 1.00 0.00 N ATOM 0 H ASN A 43 -0.017 5.033 5.108 1.00 0.00 H new ATOM 0 HA ASN A 43 0.286 3.347 7.397 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -1.963 4.430 5.682 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -2.304 3.185 6.869 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -0.882 6.847 8.259 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -0.272 6.170 6.746 1.00 0.00 H new ATOM 691 N VAL A 44 -0.676 2.088 4.513 1.00 0.00 N ATOM 692 CA VAL A 44 -0.802 0.879 3.725 1.00 0.00 C ATOM 693 C VAL A 44 0.520 0.125 3.698 1.00 0.00 C ATOM 694 O VAL A 44 0.569 -1.075 3.948 1.00 0.00 O ATOM 695 CB VAL A 44 -1.232 1.183 2.279 1.00 0.00 C ATOM 696 CG1 VAL A 44 -2.735 1.087 2.141 1.00 0.00 C ATOM 697 CG2 VAL A 44 -0.765 2.546 1.813 1.00 0.00 C ATOM 0 H VAL A 44 -0.888 2.944 4.001 1.00 0.00 H new ATOM 0 HA VAL A 44 -1.572 0.268 4.196 1.00 0.00 H new ATOM 0 HB VAL A 44 -0.756 0.434 1.646 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -3.021 1.305 1.112 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -3.061 0.080 2.402 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -3.208 1.806 2.809 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -1.094 2.712 0.787 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -1.188 3.316 2.459 1.00 0.00 H new ATOM 0 HG23 VAL A 44 0.323 2.593 1.857 1.00 0.00 H new ATOM 707 N LEU A 45 1.592 0.849 3.401 1.00 0.00 N ATOM 708 CA LEU A 45 2.925 0.267 3.348 1.00 0.00 C ATOM 709 C LEU A 45 3.408 -0.071 4.750 1.00 0.00 C ATOM 710 O LEU A 45 4.128 -1.049 4.949 1.00 0.00 O ATOM 711 CB LEU A 45 3.914 1.206 2.645 1.00 0.00 C ATOM 712 CG LEU A 45 4.294 2.476 3.405 1.00 0.00 C ATOM 713 CD1 LEU A 45 5.362 2.173 4.446 1.00 0.00 C ATOM 714 CD2 LEU A 45 4.794 3.536 2.433 1.00 0.00 C ATOM 0 H LEU A 45 1.562 1.847 3.192 1.00 0.00 H new ATOM 0 HA LEU A 45 2.871 -0.653 2.766 1.00 0.00 H new ATOM 0 HB2 LEU A 45 4.826 0.647 2.434 1.00 0.00 H new ATOM 0 HB3 LEU A 45 3.488 1.496 1.685 1.00 0.00 H new ATOM 0 HG LEU A 45 3.409 2.854 3.917 1.00 0.00 H new ATOM 0 HD11 LEU A 45 5.621 3.088 4.978 1.00 0.00 H new ATOM 0 HD12 LEU A 45 4.981 1.437 5.154 1.00 0.00 H new ATOM 0 HD13 LEU A 45 6.249 1.777 3.952 1.00 0.00 H new ATOM 0 HD21 LEU A 45 5.062 4.437 2.984 1.00 0.00 H new ATOM 0 HD22 LEU A 45 5.670 3.160 1.904 1.00 0.00 H new ATOM 0 HD23 LEU A 45 4.009 3.770 1.715 1.00 0.00 H new ATOM 725 N ALA A 46 2.985 0.729 5.727 1.00 0.00 N ATOM 726 CA ALA A 46 3.357 0.484 7.112 1.00 0.00 C ATOM 727 C ALA A 46 2.834 -0.879 7.532 1.00 0.00 C ATOM 728 O ALA A 46 3.581 -1.734 8.016 1.00 0.00 O ATOM 729 CB ALA A 46 2.807 1.574 8.019 1.00 0.00 C ATOM 0 H ALA A 46 2.390 1.545 5.584 1.00 0.00 H new ATOM 0 HA ALA A 46 4.443 0.498 7.201 1.00 0.00 H new ATOM 0 HB1 ALA A 46 3.097 1.370 9.050 1.00 0.00 H new ATOM 0 HB2 ALA A 46 3.209 2.540 7.713 1.00 0.00 H new ATOM 0 HB3 ALA A 46 1.720 1.594 7.946 1.00 0.00 H new ATOM 735 N GLU A 47 1.547 -1.093 7.296 1.00 0.00 N ATOM 736 CA GLU A 47 0.938 -2.362 7.608 1.00 0.00 C ATOM 737 C GLU A 47 1.389 -3.387 6.581 1.00 0.00 C ATOM 738 O GLU A 47 1.539 -4.564 6.896 1.00 0.00 O ATOM 739 CB GLU A 47 -0.585 -2.249 7.623 1.00 0.00 C ATOM 740 CG GLU A 47 -1.134 -1.565 8.863 1.00 0.00 C ATOM 741 CD GLU A 47 -2.481 -2.115 9.286 1.00 0.00 C ATOM 742 OE1 GLU A 47 -3.505 -1.701 8.701 1.00 0.00 O ATOM 743 OE2 GLU A 47 -2.515 -2.964 10.202 1.00 0.00 O ATOM 0 H GLU A 47 0.914 -0.403 6.891 1.00 0.00 H new ATOM 0 HA GLU A 47 1.251 -2.677 8.603 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -0.908 -1.696 6.741 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -1.015 -3.248 7.549 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -0.425 -1.683 9.682 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -1.226 -0.496 8.672 1.00 0.00 H new ATOM 750 N ALA A 48 1.635 -2.929 5.346 1.00 0.00 N ATOM 751 CA ALA A 48 2.095 -3.828 4.286 1.00 0.00 C ATOM 752 C ALA A 48 3.240 -4.702 4.773 1.00 0.00 C ATOM 753 O ALA A 48 3.456 -5.806 4.274 1.00 0.00 O ATOM 754 CB ALA A 48 2.522 -3.033 3.073 1.00 0.00 C ATOM 0 H ALA A 48 1.525 -1.956 5.062 1.00 0.00 H new ATOM 0 HA ALA A 48 1.265 -4.478 4.008 1.00 0.00 H new ATOM 0 HB1 ALA A 48 2.862 -3.714 2.293 1.00 0.00 H new ATOM 0 HB2 ALA A 48 1.678 -2.451 2.704 1.00 0.00 H new ATOM 0 HB3 ALA A 48 3.335 -2.360 3.347 1.00 0.00 H new ATOM 760 N GLN A 49 3.963 -4.195 5.759 1.00 0.00 N ATOM 761 CA GLN A 49 5.080 -4.905 6.339 1.00 0.00 C ATOM 762 C GLN A 49 4.595 -5.852 7.433 1.00 0.00 C ATOM 763 O GLN A 49 5.165 -6.923 7.640 1.00 0.00 O ATOM 764 CB GLN A 49 6.071 -3.882 6.886 1.00 0.00 C ATOM 765 CG GLN A 49 6.305 -3.977 8.381 1.00 0.00 C ATOM 766 CD GLN A 49 7.376 -3.022 8.870 1.00 0.00 C ATOM 767 OE1 GLN A 49 8.270 -3.407 9.625 1.00 0.00 O ATOM 768 NE2 GLN A 49 7.292 -1.767 8.442 1.00 0.00 N ATOM 0 H GLN A 49 3.788 -3.281 6.176 1.00 0.00 H new ATOM 0 HA GLN A 49 5.576 -5.513 5.582 1.00 0.00 H new ATOM 0 HB2 GLN A 49 7.024 -4.006 6.372 1.00 0.00 H new ATOM 0 HB3 GLN A 49 5.710 -2.881 6.650 1.00 0.00 H new ATOM 0 HG2 GLN A 49 5.372 -3.768 8.904 1.00 0.00 H new ATOM 0 HG3 GLN A 49 6.591 -4.998 8.635 1.00 0.00 H new ATOM 0 HE21 GLN A 49 6.535 -1.491 7.817 1.00 0.00 H new ATOM 0 HE22 GLN A 49 7.985 -1.080 8.738 1.00 0.00 H new ATOM 777 N LYS A 50 3.536 -5.449 8.127 1.00 0.00 N ATOM 778 CA LYS A 50 2.973 -6.266 9.198 1.00 0.00 C ATOM 779 C LYS A 50 2.084 -7.367 8.633 1.00 0.00 C ATOM 780 O LYS A 50 2.165 -8.515 9.059 1.00 0.00 O ATOM 781 CB LYS A 50 2.169 -5.396 10.172 1.00 0.00 C ATOM 782 CG LYS A 50 1.143 -6.171 11.002 1.00 0.00 C ATOM 783 CD LYS A 50 1.419 -6.045 12.493 1.00 0.00 C ATOM 784 CE LYS A 50 1.308 -7.389 13.194 1.00 0.00 C ATOM 785 NZ LYS A 50 2.637 -8.040 13.360 1.00 0.00 N ATOM 0 H LYS A 50 3.051 -4.566 7.969 1.00 0.00 H new ATOM 0 HA LYS A 50 3.800 -6.729 9.736 1.00 0.00 H new ATOM 0 HB2 LYS A 50 2.860 -4.892 10.847 1.00 0.00 H new ATOM 0 HB3 LYS A 50 1.652 -4.620 9.607 1.00 0.00 H new ATOM 0 HG2 LYS A 50 0.142 -5.799 10.784 1.00 0.00 H new ATOM 0 HG3 LYS A 50 1.162 -7.222 10.715 1.00 0.00 H new ATOM 0 HD2 LYS A 50 2.417 -5.635 12.646 1.00 0.00 H new ATOM 0 HD3 LYS A 50 0.714 -5.342 12.937 1.00 0.00 H new ATOM 0 HE2 LYS A 50 0.846 -7.251 14.172 1.00 0.00 H new ATOM 0 HE3 LYS A 50 0.652 -8.044 12.621 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 2.518 -8.954 13.842 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 3.067 -8.195 12.426 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 3.255 -7.427 13.928 1.00 0.00 H new ATOM 799 N LEU A 51 1.225 -7.005 7.689 1.00 0.00 N ATOM 800 CA LEU A 51 0.310 -7.970 7.091 1.00 0.00 C ATOM 801 C LEU A 51 1.087 -9.070 6.386 1.00 0.00 C ATOM 802 O LEU A 51 0.831 -10.257 6.581 1.00 0.00 O ATOM 803 CB LEU A 51 -0.661 -7.322 6.085 1.00 0.00 C ATOM 804 CG LEU A 51 -0.925 -5.820 6.243 1.00 0.00 C ATOM 805 CD1 LEU A 51 -0.794 -5.105 4.906 1.00 0.00 C ATOM 806 CD2 LEU A 51 -2.298 -5.583 6.842 1.00 0.00 C ATOM 0 H LEU A 51 1.142 -6.057 7.322 1.00 0.00 H new ATOM 0 HA LEU A 51 -0.279 -8.385 7.909 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -0.274 -7.494 5.081 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -1.616 -7.843 6.152 1.00 0.00 H new ATOM 0 HG LEU A 51 -0.176 -5.411 6.922 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -0.986 -4.041 5.042 1.00 0.00 H new ATOM 0 HD12 LEU A 51 0.214 -5.245 4.516 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -1.517 -5.516 4.201 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -2.469 -4.512 6.947 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -3.059 -6.009 6.188 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -2.354 -6.057 7.822 1.00 0.00 H new ATOM 818 N ASN A 52 2.038 -8.670 5.560 1.00 0.00 N ATOM 819 CA ASN A 52 2.850 -9.632 4.826 1.00 0.00 C ATOM 820 C ASN A 52 3.495 -10.621 5.779 1.00 0.00 C ATOM 821 O ASN A 52 3.619 -11.810 5.477 1.00 0.00 O ATOM 822 CB ASN A 52 3.928 -8.917 4.017 1.00 0.00 C ATOM 823 CG ASN A 52 4.476 -9.774 2.900 1.00 0.00 C ATOM 824 OD1 ASN A 52 5.291 -10.666 3.125 1.00 0.00 O ATOM 825 ND2 ASN A 52 4.031 -9.496 1.683 1.00 0.00 N ATOM 0 H ASN A 52 2.268 -7.693 5.380 1.00 0.00 H new ATOM 0 HA ASN A 52 2.197 -10.174 4.142 1.00 0.00 H new ATOM 0 HB2 ASN A 52 3.515 -8.000 3.598 1.00 0.00 H new ATOM 0 HB3 ASN A 52 4.742 -8.626 4.680 1.00 0.00 H new ATOM 0 HD21 ASN A 52 4.366 -10.033 0.883 1.00 0.00 H new ATOM 0 HD22 ASN A 52 3.354 -8.745 1.547 1.00 0.00 H new ATOM 832 N ASP A 53 3.901 -10.122 6.936 1.00 0.00 N ATOM 833 CA ASP A 53 4.529 -10.955 7.942 1.00 0.00 C ATOM 834 C ASP A 53 3.487 -11.590 8.857 1.00 0.00 C ATOM 835 O ASP A 53 3.728 -12.639 9.452 1.00 0.00 O ATOM 836 CB ASP A 53 5.528 -10.147 8.769 1.00 0.00 C ATOM 837 CG ASP A 53 6.451 -9.309 7.904 1.00 0.00 C ATOM 838 OD1 ASP A 53 6.578 -9.617 6.700 1.00 0.00 O ATOM 839 OD2 ASP A 53 7.047 -8.346 8.431 1.00 0.00 O ATOM 0 H ASP A 53 3.805 -9.141 7.199 1.00 0.00 H new ATOM 0 HA ASP A 53 5.065 -11.751 7.424 1.00 0.00 H new ATOM 0 HB2 ASP A 53 4.985 -9.495 9.454 1.00 0.00 H new ATOM 0 HB3 ASP A 53 6.124 -10.826 9.379 1.00 0.00 H new ATOM 844 N VAL A 54 2.324 -10.944 8.970 1.00 0.00 N ATOM 845 CA VAL A 54 1.253 -11.443 9.818 1.00 0.00 C ATOM 846 C VAL A 54 0.935 -12.905 9.499 1.00 0.00 C ATOM 847 O VAL A 54 0.416 -13.637 10.342 1.00 0.00 O ATOM 848 CB VAL A 54 -0.020 -10.573 9.675 1.00 0.00 C ATOM 849 CG1 VAL A 54 -0.828 -10.961 8.443 1.00 0.00 C ATOM 850 CG2 VAL A 54 -0.876 -10.668 10.929 1.00 0.00 C ATOM 0 H VAL A 54 2.106 -10.075 8.483 1.00 0.00 H new ATOM 0 HA VAL A 54 1.596 -11.384 10.851 1.00 0.00 H new ATOM 0 HB VAL A 54 0.299 -9.538 9.548 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -1.714 -10.330 8.375 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -0.217 -10.827 7.550 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -1.132 -12.005 8.521 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -1.766 -10.050 10.810 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -1.173 -11.705 11.089 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -0.303 -10.318 11.788 1.00 0.00 H new