USER MOD reduce.3.24.130724 H: found=0, std=0, add=319, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 320 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 Single : A 11 THR OG1 : rot 160:sc= -2.05! USER MOD Single : A 19 MET CE :methyl -133:sc= 0 (180deg=-0.0568) USER MOD Single : A 21 ASN : amide:sc= -8.51! C(o=-8.5!,f=-13!) USER MOD Single : A 22 ASN :FLIP amide:sc= -0.0274 F(o=-1.1,f=-0.027) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 45 TYR OH : rot 0:sc= -0.947 USER MOD ----------------------------------------------------------------- ATOM 131 N LEU A 9 5.659 4.087 -19.620 1.00 54.43 N ATOM 132 CA LEU A 9 6.610 4.115 -20.726 1.00 11.21 C ATOM 133 C LEU A 9 6.721 2.743 -21.384 1.00 12.45 C ATOM 134 O LEU A 9 7.358 1.837 -20.848 1.00 45.22 O ATOM 135 CB LEU A 9 7.984 4.569 -20.231 1.00 24.44 C ATOM 136 CG LEU A 9 8.302 6.055 -20.398 1.00 75.02 C ATOM 137 CD1 LEU A 9 8.228 6.454 -21.864 1.00 2.52 C ATOM 138 CD2 LEU A 9 7.350 6.901 -19.565 1.00 33.43 C ATOM 0 HA LEU A 9 6.245 4.825 -21.469 1.00 11.21 H new ATOM 0 HB2 LEU A 9 8.068 4.317 -19.174 1.00 24.44 H new ATOM 0 HB3 LEU A 9 8.746 3.994 -20.758 1.00 24.44 H new ATOM 0 HG LEU A 9 9.318 6.232 -20.044 1.00 75.02 H new ATOM 0 HD11 LEU A 9 8.457 7.515 -21.964 1.00 2.52 H new ATOM 0 HD12 LEU A 9 8.950 5.871 -22.437 1.00 2.52 H new ATOM 0 HD13 LEU A 9 7.224 6.262 -22.243 1.00 2.52 H new ATOM 0 HD21 LEU A 9 7.591 7.956 -19.696 1.00 33.43 H new ATOM 0 HD22 LEU A 9 6.325 6.720 -19.888 1.00 33.43 H new ATOM 0 HD23 LEU A 9 7.451 6.634 -18.513 1.00 33.43 H new ATOM 150 N ALA A 10 6.097 2.599 -22.548 1.00 42.12 N ATOM 151 CA ALA A 10 6.129 1.340 -23.281 1.00 64.41 C ATOM 152 C ALA A 10 5.475 1.484 -24.651 1.00 12.43 C ATOM 153 O ALA A 10 4.623 2.350 -24.855 1.00 73.23 O ATOM 154 CB ALA A 10 5.442 0.244 -22.479 1.00 4.42 C ATOM 0 H ALA A 10 5.563 3.339 -23.004 1.00 42.12 H new ATOM 0 HA ALA A 10 7.173 1.064 -23.433 1.00 64.41 H new ATOM 0 HB1 ALA A 10 5.474 -0.691 -23.039 1.00 4.42 H new ATOM 0 HB2 ALA A 10 5.956 0.114 -21.526 1.00 4.42 H new ATOM 0 HB3 ALA A 10 4.404 0.523 -22.297 1.00 4.42 H new ATOM 160 N THR A 11 5.879 0.632 -25.588 1.00 15.12 N ATOM 161 CA THR A 11 5.333 0.667 -26.939 1.00 34.54 C ATOM 162 C THR A 11 3.811 0.586 -26.919 1.00 35.12 C ATOM 163 O THR A 11 3.201 0.152 -25.941 1.00 55.03 O ATOM 164 CB THR A 11 5.885 -0.487 -27.797 1.00 43.44 C ATOM 165 OG1 THR A 11 6.288 -1.574 -26.957 1.00 45.30 O ATOM 166 CG2 THR A 11 7.067 -0.020 -28.634 1.00 24.13 C ATOM 0 H THR A 11 6.582 -0.091 -25.436 1.00 15.12 H new ATOM 0 HA THR A 11 5.638 1.616 -27.379 1.00 34.54 H new ATOM 0 HB THR A 11 5.094 -0.822 -28.468 1.00 43.44 H new ATOM 0 HG1 THR A 11 6.330 -2.398 -27.486 1.00 45.30 H new ATOM 0 HG21 THR A 11 7.441 -0.851 -29.232 1.00 24.13 H new ATOM 0 HG22 THR A 11 6.749 0.787 -29.294 1.00 24.13 H new ATOM 0 HG23 THR A 11 7.859 0.339 -27.977 1.00 24.13 H new ATOM 174 N PRO A 12 3.180 1.012 -28.023 1.00 41.52 N ATOM 175 CA PRO A 12 1.720 0.997 -28.157 1.00 44.03 C ATOM 176 C PRO A 12 1.163 -0.418 -28.267 1.00 63.15 C ATOM 177 O PRO A 12 -0.032 -0.642 -28.076 1.00 5.51 O ATOM 178 CB PRO A 12 1.475 1.771 -29.455 1.00 63.32 C ATOM 179 CG PRO A 12 2.733 1.607 -30.237 1.00 74.53 C ATOM 180 CD PRO A 12 3.844 1.542 -29.226 1.00 52.22 C ATOM 0 HA PRO A 12 1.226 1.430 -27.287 1.00 44.03 H new ATOM 0 HB2 PRO A 12 0.617 1.373 -29.997 1.00 63.32 H new ATOM 0 HB3 PRO A 12 1.267 2.822 -29.256 1.00 63.32 H new ATOM 0 HG2 PRO A 12 2.702 0.700 -30.841 1.00 74.53 H new ATOM 0 HG3 PRO A 12 2.878 2.442 -30.923 1.00 74.53 H new ATOM 0 HD2 PRO A 12 4.652 0.891 -29.559 1.00 52.22 H new ATOM 0 HD3 PRO A 12 4.280 2.524 -29.044 1.00 52.22 H new ATOM 188 N ALA A 13 2.037 -1.371 -28.577 1.00 10.41 N ATOM 189 CA ALA A 13 1.632 -2.765 -28.710 1.00 2.42 C ATOM 190 C ALA A 13 1.614 -3.463 -27.354 1.00 40.42 C ATOM 191 O ALA A 13 0.897 -4.444 -27.160 1.00 20.34 O ATOM 192 CB ALA A 13 2.561 -3.495 -29.669 1.00 54.41 C ATOM 0 H ALA A 13 3.030 -1.203 -28.741 1.00 10.41 H new ATOM 0 HA ALA A 13 0.620 -2.787 -29.114 1.00 2.42 H new ATOM 0 HB1 ALA A 13 2.247 -4.535 -29.759 1.00 54.41 H new ATOM 0 HB2 ALA A 13 2.521 -3.018 -30.648 1.00 54.41 H new ATOM 0 HB3 ALA A 13 3.581 -3.456 -29.288 1.00 54.41 H new ATOM 198 N VAL A 14 2.408 -2.950 -26.419 1.00 72.21 N ATOM 199 CA VAL A 14 2.483 -3.524 -25.081 1.00 75.50 C ATOM 200 C VAL A 14 1.254 -3.158 -24.257 1.00 35.35 C ATOM 201 O VAL A 14 0.828 -3.919 -23.387 1.00 54.22 O ATOM 202 CB VAL A 14 3.746 -3.052 -24.337 1.00 53.21 C ATOM 203 CG1 VAL A 14 3.797 -3.649 -22.939 1.00 40.11 C ATOM 204 CG2 VAL A 14 4.995 -3.413 -25.126 1.00 71.24 C ATOM 0 H VAL A 14 3.008 -2.138 -26.564 1.00 72.21 H new ATOM 0 HA VAL A 14 2.526 -4.606 -25.203 1.00 75.50 H new ATOM 0 HB VAL A 14 3.706 -1.967 -24.241 1.00 53.21 H new ATOM 0 HG11 VAL A 14 4.696 -3.304 -22.429 1.00 40.11 H new ATOM 0 HG12 VAL A 14 2.918 -3.335 -22.377 1.00 40.11 H new ATOM 0 HG13 VAL A 14 3.814 -4.737 -23.008 1.00 40.11 H new ATOM 0 HG21 VAL A 14 5.878 -3.072 -24.586 1.00 71.24 H new ATOM 0 HG22 VAL A 14 5.044 -4.494 -25.255 1.00 71.24 H new ATOM 0 HG23 VAL A 14 4.960 -2.932 -26.103 1.00 71.24 H new ATOM 214 N ARG A 15 0.687 -1.989 -24.536 1.00 5.33 N ATOM 215 CA ARG A 15 -0.493 -1.521 -23.819 1.00 41.13 C ATOM 216 C ARG A 15 -1.615 -2.553 -23.887 1.00 42.14 C ATOM 217 O ARG A 15 -2.097 -3.029 -22.860 1.00 23.15 O ATOM 218 CB ARG A 15 -0.974 -0.190 -24.400 1.00 41.20 C ATOM 219 CG ARG A 15 -2.288 0.293 -23.809 1.00 75.11 C ATOM 220 CD ARG A 15 -2.139 0.657 -22.340 1.00 62.42 C ATOM 221 NE ARG A 15 -1.299 1.837 -22.151 1.00 74.33 N ATOM 222 CZ ARG A 15 -1.694 3.073 -22.437 1.00 31.53 C ATOM 223 NH1 ARG A 15 -2.909 3.289 -22.921 1.00 32.21 N ATOM 224 NH2 ARG A 15 -0.873 4.095 -22.237 1.00 44.32 N ATOM 0 H ARG A 15 1.026 -1.348 -25.254 1.00 5.33 H new ATOM 0 HA ARG A 15 -0.219 -1.376 -22.774 1.00 41.13 H new ATOM 0 HB2 ARG A 15 -0.209 0.568 -24.231 1.00 41.20 H new ATOM 0 HB3 ARG A 15 -1.087 -0.294 -25.479 1.00 41.20 H new ATOM 0 HG2 ARG A 15 -2.641 1.161 -24.366 1.00 75.11 H new ATOM 0 HG3 ARG A 15 -3.044 -0.484 -23.917 1.00 75.11 H new ATOM 0 HD2 ARG A 15 -3.124 0.840 -21.910 1.00 62.42 H new ATOM 0 HD3 ARG A 15 -1.707 -0.186 -21.800 1.00 62.42 H new ATOM 0 HE ARG A 15 -0.358 1.705 -21.779 1.00 74.33 H new ATOM 0 HH11 ARG A 15 -3.543 2.505 -23.075 1.00 32.21 H new ATOM 0 HH12 ARG A 15 -3.209 4.239 -23.140 1.00 32.21 H new ATOM 0 HH21 ARG A 15 0.062 3.932 -21.864 1.00 44.32 H new ATOM 0 HH22 ARG A 15 -1.177 5.044 -22.457 1.00 44.32 H new ATOM 238 N ARG A 16 -2.026 -2.893 -25.105 1.00 22.04 N ATOM 239 CA ARG A 16 -3.092 -3.867 -25.307 1.00 2.23 C ATOM 240 C ARG A 16 -2.634 -5.265 -24.903 1.00 73.40 C ATOM 241 O ARG A 16 -3.452 -6.130 -24.585 1.00 22.03 O ATOM 242 CB ARG A 16 -3.540 -3.868 -26.769 1.00 52.33 C ATOM 243 CG ARG A 16 -4.585 -4.925 -27.085 1.00 73.13 C ATOM 244 CD ARG A 16 -3.948 -6.192 -27.634 1.00 42.10 C ATOM 245 NE ARG A 16 -4.807 -6.859 -28.609 1.00 45.43 N ATOM 246 CZ ARG A 16 -4.682 -8.138 -28.945 1.00 13.04 C ATOM 247 NH1 ARG A 16 -3.740 -8.885 -28.386 1.00 11.33 N ATOM 248 NH2 ARG A 16 -5.502 -8.673 -29.840 1.00 51.14 N ATOM 0 H ARG A 16 -1.637 -2.508 -25.966 1.00 22.04 H new ATOM 0 HA ARG A 16 -3.934 -3.583 -24.676 1.00 2.23 H new ATOM 0 HB2 ARG A 16 -3.942 -2.886 -27.018 1.00 52.33 H new ATOM 0 HB3 ARG A 16 -2.670 -4.027 -27.407 1.00 52.33 H new ATOM 0 HG2 ARG A 16 -5.149 -5.162 -26.183 1.00 73.13 H new ATOM 0 HG3 ARG A 16 -5.296 -4.530 -27.811 1.00 73.13 H new ATOM 0 HD2 ARG A 16 -2.994 -5.945 -28.100 1.00 42.10 H new ATOM 0 HD3 ARG A 16 -3.734 -6.875 -26.812 1.00 42.10 H new ATOM 0 HE ARG A 16 -5.543 -6.313 -29.056 1.00 45.43 H new ATOM 0 HH11 ARG A 16 -3.109 -8.478 -27.696 1.00 11.33 H new ATOM 0 HH12 ARG A 16 -3.646 -9.867 -28.646 1.00 11.33 H new ATOM 0 HH21 ARG A 16 -6.229 -8.102 -30.271 1.00 51.14 H new ATOM 0 HH22 ARG A 16 -5.405 -9.655 -30.097 1.00 51.14 H new ATOM 262 N LEU A 17 -1.324 -5.481 -24.919 1.00 4.11 N ATOM 263 CA LEU A 17 -0.756 -6.775 -24.555 1.00 15.20 C ATOM 264 C LEU A 17 -0.985 -7.073 -23.077 1.00 31.13 C ATOM 265 O LEU A 17 -1.566 -8.099 -22.723 1.00 4.11 O ATOM 266 CB LEU A 17 0.741 -6.804 -24.867 1.00 53.52 C ATOM 267 CG LEU A 17 1.381 -8.189 -24.957 1.00 23.13 C ATOM 268 CD1 LEU A 17 1.034 -8.853 -26.280 1.00 62.21 C ATOM 269 CD2 LEU A 17 2.890 -8.091 -24.787 1.00 23.04 C ATOM 0 H LEU A 17 -0.634 -4.777 -25.180 1.00 4.11 H new ATOM 0 HA LEU A 17 -1.258 -7.543 -25.144 1.00 15.20 H new ATOM 0 HB2 LEU A 17 0.905 -6.288 -25.813 1.00 53.52 H new ATOM 0 HB3 LEU A 17 1.263 -6.234 -24.099 1.00 53.52 H new ATOM 0 HG LEU A 17 0.983 -8.805 -24.150 1.00 23.13 H new ATOM 0 HD11 LEU A 17 1.499 -9.838 -26.326 1.00 62.21 H new ATOM 0 HD12 LEU A 17 -0.048 -8.958 -26.362 1.00 62.21 H new ATOM 0 HD13 LEU A 17 1.402 -8.240 -27.102 1.00 62.21 H new ATOM 0 HD21 LEU A 17 3.329 -9.086 -24.854 1.00 23.04 H new ATOM 0 HD22 LEU A 17 3.304 -7.458 -25.572 1.00 23.04 H new ATOM 0 HD23 LEU A 17 3.119 -7.658 -23.813 1.00 23.04 H new ATOM 281 N ALA A 18 -0.526 -6.168 -22.218 1.00 34.50 N ATOM 282 CA ALA A 18 -0.685 -6.333 -20.778 1.00 44.43 C ATOM 283 C ALA A 18 -2.145 -6.569 -20.410 1.00 14.41 C ATOM 284 O ALA A 18 -2.446 -7.187 -19.389 1.00 4.40 O ATOM 285 CB ALA A 18 -0.144 -5.114 -20.046 1.00 2.35 C ATOM 0 H ALA A 18 -0.042 -5.314 -22.494 1.00 34.50 H new ATOM 0 HA ALA A 18 -0.115 -7.210 -20.472 1.00 44.43 H new ATOM 0 HB1 ALA A 18 -0.269 -5.250 -18.972 1.00 2.35 H new ATOM 0 HB2 ALA A 18 0.914 -4.992 -20.276 1.00 2.35 H new ATOM 0 HB3 ALA A 18 -0.690 -4.226 -20.365 1.00 2.35 H new ATOM 291 N MET A 19 -3.050 -6.072 -21.248 1.00 2.14 N ATOM 292 CA MET A 19 -4.480 -6.230 -21.009 1.00 42.22 C ATOM 293 C MET A 19 -4.902 -7.686 -21.180 1.00 2.33 C ATOM 294 O MET A 19 -5.774 -8.176 -20.464 1.00 15.42 O ATOM 295 CB MET A 19 -5.279 -5.340 -21.963 1.00 41.12 C ATOM 296 CG MET A 19 -6.760 -5.265 -21.628 1.00 24.42 C ATOM 297 SD MET A 19 -7.099 -4.196 -20.217 1.00 12.34 S ATOM 298 CE MET A 19 -6.970 -2.580 -20.978 1.00 12.41 C ATOM 0 H MET A 19 -2.818 -5.557 -22.098 1.00 2.14 H new ATOM 0 HA MET A 19 -4.687 -5.928 -19.982 1.00 42.22 H new ATOM 0 HB2 MET A 19 -4.860 -4.334 -21.945 1.00 41.12 H new ATOM 0 HB3 MET A 19 -5.163 -5.716 -22.980 1.00 41.12 H new ATOM 0 HG2 MET A 19 -7.307 -4.898 -22.497 1.00 24.42 H new ATOM 0 HG3 MET A 19 -7.132 -6.268 -21.417 1.00 24.42 H new ATOM 0 HE1 MET A 19 -6.354 -1.932 -20.354 1.00 12.41 H new ATOM 0 HE2 MET A 19 -6.513 -2.677 -21.963 1.00 12.41 H new ATOM 0 HE3 MET A 19 -7.965 -2.146 -21.081 1.00 12.41 H new ATOM 308 N GLU A 20 -4.277 -8.371 -22.132 1.00 42.12 N ATOM 309 CA GLU A 20 -4.590 -9.770 -22.396 1.00 61.40 C ATOM 310 C GLU A 20 -4.223 -10.645 -21.201 1.00 4.24 C ATOM 311 O GLU A 20 -4.746 -11.746 -21.040 1.00 31.41 O ATOM 312 CB GLU A 20 -3.848 -10.255 -23.644 1.00 35.54 C ATOM 313 CG GLU A 20 -2.452 -10.780 -23.356 1.00 63.11 C ATOM 314 CD GLU A 20 -1.480 -10.503 -24.487 1.00 12.11 C ATOM 315 OE1 GLU A 20 -1.933 -10.064 -25.564 1.00 41.45 O ATOM 316 OE2 GLU A 20 -0.267 -10.725 -24.293 1.00 64.44 O ATOM 0 H GLU A 20 -3.551 -7.980 -22.733 1.00 42.12 H new ATOM 0 HA GLU A 20 -5.664 -9.849 -22.566 1.00 61.40 H new ATOM 0 HB2 GLU A 20 -4.432 -11.042 -24.121 1.00 35.54 H new ATOM 0 HB3 GLU A 20 -3.778 -9.434 -24.357 1.00 35.54 H new ATOM 0 HG2 GLU A 20 -2.078 -10.323 -22.440 1.00 63.11 H new ATOM 0 HG3 GLU A 20 -2.501 -11.854 -23.179 1.00 63.11 H new ATOM 323 N ASN A 21 -3.318 -10.145 -20.365 1.00 10.21 N ATOM 324 CA ASN A 21 -2.879 -10.880 -19.184 1.00 70.25 C ATOM 325 C ASN A 21 -3.335 -10.181 -17.907 1.00 71.23 C ATOM 326 O ASN A 21 -3.050 -10.639 -16.802 1.00 4.44 O ATOM 327 CB ASN A 21 -1.356 -11.024 -19.185 1.00 3.44 C ATOM 328 CG ASN A 21 -0.656 -9.763 -19.656 1.00 74.44 C ATOM 329 OD1 ASN A 21 -0.483 -8.813 -18.893 1.00 21.42 O ATOM 330 ND2 ASN A 21 -0.251 -9.750 -20.921 1.00 13.10 N ATOM 0 H ASN A 21 -2.875 -9.234 -20.484 1.00 10.21 H new ATOM 0 HA ASN A 21 -3.331 -11.871 -19.215 1.00 70.25 H new ATOM 0 HB2 ASN A 21 -1.016 -11.271 -18.179 1.00 3.44 H new ATOM 0 HB3 ASN A 21 -1.073 -11.856 -19.830 1.00 3.44 H new ATOM 0 HD21 ASN A 21 0.225 -8.929 -21.296 1.00 13.10 H new ATOM 0 HD22 ASN A 21 -0.416 -10.561 -21.518 1.00 13.10 H new ATOM 337 N ASN A 22 -4.046 -9.070 -18.069 1.00 72.11 N ATOM 338 CA ASN A 22 -4.542 -8.307 -16.929 1.00 73.42 C ATOM 339 C ASN A 22 -3.410 -7.977 -15.962 1.00 10.34 C ATOM 340 O ASN A 22 -3.413 -8.420 -14.813 1.00 25.12 O ATOM 341 CB ASN A 22 -5.637 -9.091 -16.202 1.00 61.22 C ATOM 342 CG ASN A 22 -6.989 -8.958 -16.876 1.00 43.45 C ATOM 343 OD1 ASN A 22 -7.010 -9.112 -18.195 1.00 63.31 O flip ATOM 344 ND2 ASN A 22 -8.002 -8.718 -16.219 1.00 63.32 N flip ATOM 0 H ASN A 22 -4.292 -8.678 -18.978 1.00 72.11 H new ATOM 0 HA ASN A 22 -4.961 -7.373 -17.303 1.00 73.42 H new ATOM 0 HB2 ASN A 22 -5.358 -10.144 -16.158 1.00 61.22 H new ATOM 0 HB3 ASN A 22 -5.711 -8.738 -15.173 1.00 61.22 H new ATOM 0 HD21 ASN A 22 -7.939 -8.607 -15.207 1.00 63.32 H new ATOM 0 HD22 ASN A 22 -8.904 -8.630 -16.687 1.00 63.32 H new ATOM 351 N ILE A 23 -2.445 -7.195 -16.434 1.00 61.31 N ATOM 352 CA ILE A 23 -1.308 -6.804 -15.610 1.00 43.15 C ATOM 353 C ILE A 23 -0.992 -5.322 -15.778 1.00 42.52 C ATOM 354 O ILE A 23 -0.819 -4.834 -16.896 1.00 22.54 O ATOM 355 CB ILE A 23 -0.053 -7.627 -15.956 1.00 3.02 C ATOM 356 CG1 ILE A 23 -0.297 -9.111 -15.676 1.00 64.30 C ATOM 357 CG2 ILE A 23 1.145 -7.123 -15.165 1.00 23.21 C ATOM 358 CD1 ILE A 23 0.774 -10.017 -16.244 1.00 33.15 C ATOM 0 H ILE A 23 -2.428 -6.820 -17.382 1.00 61.31 H new ATOM 0 HA ILE A 23 -1.587 -6.999 -14.574 1.00 43.15 H new ATOM 0 HB ILE A 23 0.161 -7.507 -17.018 1.00 3.02 H new ATOM 0 HG12 ILE A 23 -0.357 -9.264 -14.598 1.00 64.30 H new ATOM 0 HG13 ILE A 23 -1.263 -9.397 -16.093 1.00 64.30 H new ATOM 0 HG21 ILE A 23 2.024 -7.714 -15.420 1.00 23.21 H new ATOM 0 HG22 ILE A 23 1.328 -6.077 -15.409 1.00 23.21 H new ATOM 0 HG23 ILE A 23 0.942 -7.216 -14.098 1.00 23.21 H new ATOM 0 HD11 ILE A 23 0.536 -11.054 -16.008 1.00 33.15 H new ATOM 0 HD12 ILE A 23 0.819 -9.893 -17.326 1.00 33.15 H new ATOM 0 HD13 ILE A 23 1.739 -9.758 -15.808 1.00 33.15 H new ATOM 370 N LYS A 24 -0.916 -4.608 -14.660 1.00 32.23 N ATOM 371 CA LYS A 24 -0.618 -3.181 -14.681 1.00 23.14 C ATOM 372 C LYS A 24 0.734 -2.918 -15.336 1.00 42.50 C ATOM 373 O LYS A 24 1.713 -3.614 -15.065 1.00 4.21 O ATOM 374 CB LYS A 24 -0.625 -2.617 -13.258 1.00 54.31 C ATOM 375 CG LYS A 24 -0.729 -1.102 -13.205 1.00 73.32 C ATOM 376 CD LYS A 24 -1.435 -0.636 -11.943 1.00 3.51 C ATOM 377 CE LYS A 24 -2.920 -0.415 -12.184 1.00 33.25 C ATOM 378 NZ LYS A 24 -3.591 0.187 -10.998 1.00 42.11 N ATOM 0 H LYS A 24 -1.057 -4.995 -13.727 1.00 32.23 H new ATOM 0 HA LYS A 24 -1.390 -2.682 -15.267 1.00 23.14 H new ATOM 0 HB2 LYS A 24 -1.461 -3.050 -12.709 1.00 54.31 H new ATOM 0 HB3 LYS A 24 0.287 -2.928 -12.748 1.00 54.31 H new ATOM 0 HG2 LYS A 24 0.269 -0.666 -13.247 1.00 73.32 H new ATOM 0 HG3 LYS A 24 -1.271 -0.743 -14.080 1.00 73.32 H new ATOM 0 HD2 LYS A 24 -1.300 -1.376 -11.155 1.00 3.51 H new ATOM 0 HD3 LYS A 24 -0.981 0.290 -11.592 1.00 3.51 H new ATOM 0 HE2 LYS A 24 -3.055 0.237 -13.047 1.00 33.25 H new ATOM 0 HE3 LYS A 24 -3.394 -1.366 -12.426 1.00 33.25 H new ATOM 0 HZ1 LYS A 24 -4.602 0.322 -11.202 1.00 42.11 H new ATOM 0 HZ2 LYS A 24 -3.485 -0.447 -10.180 1.00 42.11 H new ATOM 0 HZ3 LYS A 24 -3.156 1.107 -10.782 1.00 42.11 H new ATOM 392 N LEU A 25 0.782 -1.908 -16.198 1.00 54.01 N ATOM 393 CA LEU A 25 2.015 -1.551 -16.891 1.00 74.14 C ATOM 394 C LEU A 25 3.041 -0.982 -15.918 1.00 5.22 C ATOM 395 O LEU A 25 4.246 -1.053 -16.159 1.00 25.31 O ATOM 396 CB LEU A 25 1.725 -0.535 -17.997 1.00 42.33 C ATOM 397 CG LEU A 25 0.843 -1.025 -19.146 1.00 33.33 C ATOM 398 CD1 LEU A 25 0.740 0.035 -20.231 1.00 3.32 C ATOM 399 CD2 LEU A 25 1.387 -2.326 -19.718 1.00 72.02 C ATOM 0 H LEU A 25 -0.019 -1.322 -16.434 1.00 54.01 H new ATOM 0 HA LEU A 25 2.428 -2.456 -17.337 1.00 74.14 H new ATOM 0 HB2 LEU A 25 1.249 0.336 -17.547 1.00 42.33 H new ATOM 0 HB3 LEU A 25 2.675 -0.200 -18.413 1.00 42.33 H new ATOM 0 HG LEU A 25 -0.157 -1.213 -18.756 1.00 33.33 H new ATOM 0 HD11 LEU A 25 0.108 -0.332 -21.040 1.00 3.32 H new ATOM 0 HD12 LEU A 25 0.303 0.942 -19.813 1.00 3.32 H new ATOM 0 HD13 LEU A 25 1.734 0.256 -20.619 1.00 3.32 H new ATOM 0 HD21 LEU A 25 0.747 -2.660 -20.535 1.00 72.02 H new ATOM 0 HD22 LEU A 25 2.398 -2.164 -20.092 1.00 72.02 H new ATOM 0 HD23 LEU A 25 1.406 -3.087 -18.938 1.00 72.02 H new ATOM 411 N SER A 26 2.556 -0.418 -14.816 1.00 61.51 N ATOM 412 CA SER A 26 3.432 0.165 -13.806 1.00 74.42 C ATOM 413 C SER A 26 3.941 -0.906 -12.845 1.00 54.43 C ATOM 414 O SER A 26 5.033 -0.788 -12.291 1.00 52.40 O ATOM 415 CB SER A 26 2.692 1.255 -13.028 1.00 65.10 C ATOM 416 OG SER A 26 3.604 2.139 -12.399 1.00 53.42 O ATOM 0 H SER A 26 1.561 -0.352 -14.600 1.00 61.51 H new ATOM 0 HA SER A 26 4.288 0.609 -14.314 1.00 74.42 H new ATOM 0 HB2 SER A 26 2.046 1.814 -13.704 1.00 65.10 H new ATOM 0 HB3 SER A 26 2.048 0.797 -12.277 1.00 65.10 H new ATOM 0 HG SER A 26 3.107 2.828 -11.909 1.00 53.42 H new ATOM 422 N GLU A 27 3.140 -1.949 -12.654 1.00 32.33 N ATOM 423 CA GLU A 27 3.509 -3.040 -11.759 1.00 73.22 C ATOM 424 C GLU A 27 4.696 -3.821 -12.315 1.00 20.44 C ATOM 425 O GLU A 27 5.679 -4.060 -11.613 1.00 62.42 O ATOM 426 CB GLU A 27 2.320 -3.980 -11.548 1.00 12.03 C ATOM 427 CG GLU A 27 2.600 -5.104 -10.564 1.00 51.13 C ATOM 428 CD GLU A 27 2.428 -4.673 -9.121 1.00 11.52 C ATOM 429 OE1 GLU A 27 2.630 -3.475 -8.831 1.00 21.03 O ATOM 430 OE2 GLU A 27 2.091 -5.533 -8.281 1.00 74.52 O ATOM 0 H GLU A 27 2.233 -2.062 -13.106 1.00 32.33 H new ATOM 0 HA GLU A 27 3.797 -2.608 -10.800 1.00 73.22 H new ATOM 0 HB2 GLU A 27 1.468 -3.401 -11.192 1.00 12.03 H new ATOM 0 HB3 GLU A 27 2.034 -4.411 -12.507 1.00 12.03 H new ATOM 0 HG2 GLU A 27 1.931 -5.939 -10.772 1.00 51.13 H new ATOM 0 HG3 GLU A 27 3.617 -5.466 -10.712 1.00 51.13 H new ATOM 437 N VAL A 28 4.597 -4.217 -13.580 1.00 32.53 N ATOM 438 CA VAL A 28 5.662 -4.971 -14.231 1.00 34.24 C ATOM 439 C VAL A 28 7.007 -4.273 -14.068 1.00 24.50 C ATOM 440 O VAL A 28 7.079 -3.046 -14.002 1.00 33.22 O ATOM 441 CB VAL A 28 5.375 -5.166 -15.731 1.00 72.13 C ATOM 442 CG1 VAL A 28 5.276 -3.821 -16.435 1.00 65.43 C ATOM 443 CG2 VAL A 28 6.448 -6.034 -16.370 1.00 62.40 C ATOM 0 H VAL A 28 3.790 -4.028 -14.175 1.00 32.53 H new ATOM 0 HA VAL A 28 5.701 -5.947 -13.747 1.00 34.24 H new ATOM 0 HB VAL A 28 4.417 -5.676 -15.837 1.00 72.13 H new ATOM 0 HG11 VAL A 28 5.073 -3.979 -17.494 1.00 65.43 H new ATOM 0 HG12 VAL A 28 4.468 -3.238 -15.993 1.00 65.43 H new ATOM 0 HG13 VAL A 28 6.216 -3.281 -16.322 1.00 65.43 H new ATOM 0 HG21 VAL A 28 6.229 -6.161 -17.430 1.00 62.40 H new ATOM 0 HG22 VAL A 28 7.420 -5.554 -16.255 1.00 62.40 H new ATOM 0 HG23 VAL A 28 6.465 -7.009 -15.883 1.00 62.40 H new ATOM 453 N VAL A 29 8.074 -5.064 -14.005 1.00 30.34 N ATOM 454 CA VAL A 29 9.419 -4.523 -13.851 1.00 40.24 C ATOM 455 C VAL A 29 9.860 -3.783 -15.109 1.00 63.13 C ATOM 456 O VAL A 29 9.442 -4.116 -16.217 1.00 72.41 O ATOM 457 CB VAL A 29 10.439 -5.634 -13.538 1.00 11.30 C ATOM 458 CG1 VAL A 29 11.792 -5.033 -13.189 1.00 63.43 C ATOM 459 CG2 VAL A 29 9.932 -6.519 -12.409 1.00 41.41 C ATOM 0 H VAL A 29 8.033 -6.082 -14.058 1.00 30.34 H new ATOM 0 HA VAL A 29 9.386 -3.825 -13.014 1.00 40.24 H new ATOM 0 HB VAL A 29 10.562 -6.253 -14.427 1.00 11.30 H new ATOM 0 HG11 VAL A 29 12.500 -5.833 -12.971 1.00 63.43 H new ATOM 0 HG12 VAL A 29 12.157 -4.445 -14.031 1.00 63.43 H new ATOM 0 HG13 VAL A 29 11.690 -4.390 -12.315 1.00 63.43 H new ATOM 0 HG21 VAL A 29 10.665 -7.299 -12.201 1.00 41.41 H new ATOM 0 HG22 VAL A 29 9.780 -5.916 -11.514 1.00 41.41 H new ATOM 0 HG23 VAL A 29 8.988 -6.978 -12.702 1.00 41.41 H new ATOM 469 N GLY A 30 10.710 -2.776 -14.930 1.00 13.01 N ATOM 470 CA GLY A 30 11.195 -2.004 -16.059 1.00 75.33 C ATOM 471 C GLY A 30 11.947 -0.760 -15.631 1.00 54.22 C ATOM 472 O GLY A 30 12.250 -0.585 -14.451 1.00 42.02 O ATOM 0 H GLY A 30 11.071 -2.481 -14.023 1.00 13.01 H new ATOM 0 HA2 GLY A 30 11.849 -2.628 -16.668 1.00 75.33 H new ATOM 0 HA3 GLY A 30 10.352 -1.717 -16.688 1.00 75.33 H new ATOM 476 N SER A 31 12.249 0.107 -16.593 1.00 25.35 N ATOM 477 CA SER A 31 12.976 1.339 -16.310 1.00 11.13 C ATOM 478 C SER A 31 12.107 2.560 -16.597 1.00 63.14 C ATOM 479 O SER A 31 12.409 3.668 -16.156 1.00 52.14 O ATOM 480 CB SER A 31 14.258 1.403 -17.143 1.00 15.23 C ATOM 481 OG SER A 31 15.402 1.190 -16.335 1.00 20.42 O ATOM 0 H SER A 31 12.002 -0.021 -17.574 1.00 25.35 H new ATOM 0 HA SER A 31 13.239 1.342 -15.252 1.00 11.13 H new ATOM 0 HB2 SER A 31 14.221 0.652 -17.932 1.00 15.23 H new ATOM 0 HB3 SER A 31 14.330 2.375 -17.632 1.00 15.23 H new ATOM 0 HG SER A 31 16.208 1.234 -16.891 1.00 20.42 H new ATOM 487 N GLY A 32 11.026 2.347 -17.341 1.00 51.23 N ATOM 488 CA GLY A 32 10.129 3.438 -17.676 1.00 45.21 C ATOM 489 C GLY A 32 10.863 4.640 -18.237 1.00 42.12 C ATOM 490 O GLY A 32 10.423 5.778 -18.074 1.00 13.21 O ATOM 0 H GLY A 32 10.755 1.439 -17.718 1.00 51.23 H new ATOM 0 HA2 GLY A 32 9.396 3.091 -18.404 1.00 45.21 H new ATOM 0 HA3 GLY A 32 9.576 3.737 -16.785 1.00 45.21 H new ATOM 494 N LYS A 33 11.987 4.389 -18.899 1.00 63.25 N ATOM 495 CA LYS A 33 12.785 5.458 -19.487 1.00 3.52 C ATOM 496 C LYS A 33 12.659 5.460 -21.007 1.00 21.31 C ATOM 497 O LYS A 33 13.230 4.607 -21.687 1.00 74.13 O ATOM 498 CB LYS A 33 14.254 5.305 -19.087 1.00 5.44 C ATOM 499 CG LYS A 33 15.005 6.624 -19.011 1.00 70.33 C ATOM 500 CD LYS A 33 15.644 6.978 -20.343 1.00 41.45 C ATOM 501 CE LYS A 33 16.611 8.144 -20.205 1.00 10.31 C ATOM 502 NZ LYS A 33 17.228 8.511 -21.510 1.00 12.43 N ATOM 0 H LYS A 33 12.366 3.453 -19.042 1.00 63.25 H new ATOM 0 HA LYS A 33 12.408 6.408 -19.108 1.00 3.52 H new ATOM 0 HB2 LYS A 33 14.308 4.809 -18.118 1.00 5.44 H new ATOM 0 HB3 LYS A 33 14.752 4.654 -19.806 1.00 5.44 H new ATOM 0 HG2 LYS A 33 14.320 7.417 -18.713 1.00 70.33 H new ATOM 0 HG3 LYS A 33 15.775 6.562 -18.242 1.00 70.33 H new ATOM 0 HD2 LYS A 33 16.173 6.110 -20.736 1.00 41.45 H new ATOM 0 HD3 LYS A 33 14.867 7.232 -21.064 1.00 41.45 H new ATOM 0 HE2 LYS A 33 16.084 9.007 -19.797 1.00 10.31 H new ATOM 0 HE3 LYS A 33 17.395 7.884 -19.493 1.00 10.31 H new ATOM 0 HZ1 LYS A 33 17.880 9.309 -21.373 1.00 12.43 H new ATOM 0 HZ2 LYS A 33 17.752 7.696 -21.887 1.00 12.43 H new ATOM 0 HZ3 LYS A 33 16.483 8.784 -22.182 1.00 12.43 H new ATOM 516 N ASP A 34 11.910 6.422 -21.533 1.00 10.41 N ATOM 517 CA ASP A 34 11.711 6.536 -22.973 1.00 62.12 C ATOM 518 C ASP A 34 11.097 5.260 -23.539 1.00 73.52 C ATOM 519 O ASP A 34 11.226 4.971 -24.728 1.00 73.40 O ATOM 520 CB ASP A 34 13.040 6.830 -23.671 1.00 51.12 C ATOM 521 CG ASP A 34 13.062 8.200 -24.320 1.00 3.22 C ATOM 522 OD1 ASP A 34 12.021 8.612 -24.871 1.00 55.30 O ATOM 523 OD2 ASP A 34 14.122 8.860 -24.277 1.00 11.22 O ATOM 0 H ASP A 34 11.430 7.135 -20.984 1.00 10.41 H new ATOM 0 HA ASP A 34 11.023 7.361 -23.156 1.00 62.12 H new ATOM 0 HB2 ASP A 34 13.851 6.762 -22.946 1.00 51.12 H new ATOM 0 HB3 ASP A 34 13.225 6.069 -24.429 1.00 51.12 H new ATOM 528 N GLY A 35 10.428 4.498 -22.678 1.00 64.01 N ATOM 529 CA GLY A 35 9.805 3.261 -23.111 1.00 20.24 C ATOM 530 C GLY A 35 10.700 2.056 -22.899 1.00 31.23 C ATOM 531 O GLY A 35 10.951 1.289 -23.829 1.00 12.40 O ATOM 0 H GLY A 35 10.307 4.716 -21.689 1.00 64.01 H new ATOM 0 HA2 GLY A 35 8.872 3.117 -22.566 1.00 20.24 H new ATOM 0 HA3 GLY A 35 9.548 3.338 -24.168 1.00 20.24 H new ATOM 535 N ARG A 36 11.184 1.888 -21.672 1.00 52.43 N ATOM 536 CA ARG A 36 12.058 0.770 -21.342 1.00 64.32 C ATOM 537 C ARG A 36 11.252 -0.511 -21.146 1.00 3.15 C ATOM 538 O ARG A 36 11.754 -1.613 -21.370 1.00 43.45 O ATOM 539 CB ARG A 36 12.862 1.079 -20.078 1.00 32.44 C ATOM 540 CG ARG A 36 14.051 1.993 -20.320 1.00 3.21 C ATOM 541 CD ARG A 36 15.362 1.222 -20.290 1.00 52.53 C ATOM 542 NE ARG A 36 15.717 0.696 -21.605 1.00 71.23 N ATOM 543 CZ ARG A 36 16.667 -0.212 -21.802 1.00 1.55 C ATOM 544 NH1 ARG A 36 17.353 -0.691 -20.773 1.00 43.32 N ATOM 545 NH2 ARG A 36 16.932 -0.642 -23.028 1.00 41.24 N ATOM 0 H ARG A 36 10.985 2.513 -20.891 1.00 52.43 H new ATOM 0 HA ARG A 36 12.746 0.621 -22.174 1.00 64.32 H new ATOM 0 HB2 ARG A 36 12.203 1.541 -19.343 1.00 32.44 H new ATOM 0 HB3 ARG A 36 13.216 0.143 -19.645 1.00 32.44 H new ATOM 0 HG2 ARG A 36 13.941 2.488 -21.285 1.00 3.21 H new ATOM 0 HG3 ARG A 36 14.070 2.775 -19.561 1.00 3.21 H new ATOM 0 HD2 ARG A 36 16.159 1.875 -19.934 1.00 52.53 H new ATOM 0 HD3 ARG A 36 15.283 0.399 -19.580 1.00 52.53 H new ATOM 0 HE ARG A 36 15.208 1.045 -22.417 1.00 71.23 H new ATOM 0 HH11 ARG A 36 17.152 -0.362 -19.829 1.00 43.32 H new ATOM 0 HH12 ARG A 36 18.082 -1.388 -20.926 1.00 43.32 H new ATOM 0 HH21 ARG A 36 16.406 -0.276 -23.822 1.00 41.24 H new ATOM 0 HH22 ARG A 36 17.662 -1.339 -23.177 1.00 41.24 H new ATOM 559 N ILE A 37 10.002 -0.358 -20.724 1.00 55.32 N ATOM 560 CA ILE A 37 9.127 -1.501 -20.498 1.00 34.31 C ATOM 561 C ILE A 37 8.647 -2.096 -21.818 1.00 22.34 C ATOM 562 O ILE A 37 7.595 -1.719 -22.336 1.00 3.13 O ATOM 563 CB ILE A 37 7.902 -1.114 -19.647 1.00 64.05 C ATOM 564 CG1 ILE A 37 8.333 -0.260 -18.453 1.00 63.31 C ATOM 565 CG2 ILE A 37 7.168 -2.361 -19.177 1.00 45.10 C ATOM 566 CD1 ILE A 37 7.185 0.147 -17.556 1.00 24.21 C ATOM 0 H ILE A 37 9.572 0.547 -20.532 1.00 55.32 H new ATOM 0 HA ILE A 37 9.714 -2.245 -19.959 1.00 34.31 H new ATOM 0 HB ILE A 37 7.221 -0.526 -20.263 1.00 64.05 H new ATOM 0 HG12 ILE A 37 9.064 -0.815 -17.865 1.00 63.31 H new ATOM 0 HG13 ILE A 37 8.833 0.637 -18.819 1.00 63.31 H new ATOM 0 HG21 ILE A 37 6.305 -2.071 -18.577 1.00 45.10 H new ATOM 0 HG22 ILE A 37 6.833 -2.934 -20.042 1.00 45.10 H new ATOM 0 HG23 ILE A 37 7.839 -2.973 -18.575 1.00 45.10 H new ATOM 0 HD11 ILE A 37 7.564 0.750 -16.731 1.00 24.21 H new ATOM 0 HD12 ILE A 37 6.464 0.729 -18.130 1.00 24.21 H new ATOM 0 HD13 ILE A 37 6.699 -0.745 -17.160 1.00 24.21 H new ATOM 578 N LEU A 38 9.424 -3.030 -22.356 1.00 41.52 N ATOM 579 CA LEU A 38 9.078 -3.680 -23.616 1.00 3.44 C ATOM 580 C LEU A 38 8.731 -5.148 -23.393 1.00 60.01 C ATOM 581 O LEU A 38 8.708 -5.627 -22.259 1.00 61.11 O ATOM 582 CB LEU A 38 10.237 -3.562 -24.608 1.00 32.34 C ATOM 583 CG LEU A 38 10.511 -2.162 -25.157 1.00 52.11 C ATOM 584 CD1 LEU A 38 11.974 -2.017 -25.544 1.00 63.44 C ATOM 585 CD2 LEU A 38 9.610 -1.871 -26.349 1.00 65.20 C ATOM 0 H LEU A 38 10.297 -3.354 -21.940 1.00 41.52 H new ATOM 0 HA LEU A 38 8.203 -3.178 -24.028 1.00 3.44 H new ATOM 0 HB2 LEU A 38 11.143 -3.923 -24.122 1.00 32.34 H new ATOM 0 HB3 LEU A 38 10.039 -4.228 -25.448 1.00 32.34 H new ATOM 0 HG LEU A 38 10.290 -1.436 -24.374 1.00 52.11 H new ATOM 0 HD11 LEU A 38 12.150 -1.014 -25.933 1.00 63.44 H new ATOM 0 HD12 LEU A 38 12.600 -2.181 -24.667 1.00 63.44 H new ATOM 0 HD13 LEU A 38 12.222 -2.752 -26.310 1.00 63.44 H new ATOM 0 HD21 LEU A 38 9.819 -0.870 -26.727 1.00 65.20 H new ATOM 0 HD22 LEU A 38 9.799 -2.602 -27.135 1.00 65.20 H new ATOM 0 HD23 LEU A 38 8.567 -1.932 -26.040 1.00 65.20 H new ATOM 597 N LYS A 39 8.463 -5.859 -24.483 1.00 41.01 N ATOM 598 CA LYS A 39 8.120 -7.274 -24.409 1.00 64.30 C ATOM 599 C LYS A 39 9.186 -8.053 -23.645 1.00 4.13 C ATOM 600 O LYS A 39 8.887 -9.048 -22.986 1.00 22.03 O ATOM 601 CB LYS A 39 7.959 -7.855 -25.816 1.00 24.55 C ATOM 602 CG LYS A 39 7.373 -9.257 -25.831 1.00 50.53 C ATOM 603 CD LYS A 39 7.465 -9.884 -27.212 1.00 71.01 C ATOM 604 CE LYS A 39 6.267 -9.514 -28.073 1.00 61.03 C ATOM 605 NZ LYS A 39 6.546 -9.706 -29.523 1.00 43.45 N ATOM 0 H LYS A 39 8.477 -5.478 -25.429 1.00 41.01 H new ATOM 0 HA LYS A 39 7.175 -7.366 -23.874 1.00 64.30 H new ATOM 0 HB2 LYS A 39 7.318 -7.196 -26.401 1.00 24.55 H new ATOM 0 HB3 LYS A 39 8.932 -7.871 -26.307 1.00 24.55 H new ATOM 0 HG2 LYS A 39 7.902 -9.881 -25.111 1.00 50.53 H new ATOM 0 HG3 LYS A 39 6.330 -9.220 -25.516 1.00 50.53 H new ATOM 0 HD2 LYS A 39 8.382 -9.555 -27.702 1.00 71.01 H new ATOM 0 HD3 LYS A 39 7.525 -10.968 -27.117 1.00 71.01 H new ATOM 0 HE2 LYS A 39 5.410 -10.123 -27.784 1.00 61.03 H new ATOM 0 HE3 LYS A 39 5.995 -8.474 -27.890 1.00 61.03 H new ATOM 0 HZ1 LYS A 39 5.705 -9.443 -30.076 1.00 43.45 H new ATOM 0 HZ2 LYS A 39 7.347 -9.106 -29.805 1.00 43.45 H new ATOM 0 HZ3 LYS A 39 6.780 -10.703 -29.702 1.00 43.45 H new ATOM 619 N GLU A 40 10.430 -7.592 -23.737 1.00 52.10 N ATOM 620 CA GLU A 40 11.539 -8.246 -23.053 1.00 61.00 C ATOM 621 C GLU A 40 11.291 -8.306 -21.548 1.00 44.45 C ATOM 622 O GLU A 40 11.614 -9.298 -20.894 1.00 52.53 O ATOM 623 CB GLU A 40 12.849 -7.508 -23.337 1.00 11.45 C ATOM 624 CG GLU A 40 13.119 -7.294 -24.816 1.00 41.34 C ATOM 625 CD GLU A 40 12.934 -8.559 -25.632 1.00 1.50 C ATOM 626 OE1 GLU A 40 13.355 -9.635 -25.159 1.00 74.32 O ATOM 627 OE2 GLU A 40 12.370 -8.472 -26.742 1.00 55.03 O ATOM 0 H GLU A 40 10.694 -6.769 -24.278 1.00 52.10 H new ATOM 0 HA GLU A 40 11.616 -9.265 -23.432 1.00 61.00 H new ATOM 0 HB2 GLU A 40 12.826 -6.540 -22.837 1.00 11.45 H new ATOM 0 HB3 GLU A 40 13.675 -8.072 -22.903 1.00 11.45 H new ATOM 0 HG2 GLU A 40 12.451 -6.521 -25.195 1.00 41.34 H new ATOM 0 HG3 GLU A 40 14.137 -6.928 -24.946 1.00 41.34 H new ATOM 634 N ASP A 41 10.718 -7.237 -21.007 1.00 34.03 N ATOM 635 CA ASP A 41 10.426 -7.167 -19.580 1.00 12.34 C ATOM 636 C ASP A 41 9.059 -7.772 -19.274 1.00 41.30 C ATOM 637 O ASP A 41 8.875 -8.428 -18.248 1.00 44.42 O ATOM 638 CB ASP A 41 10.474 -5.716 -19.098 1.00 42.34 C ATOM 639 CG ASP A 41 11.870 -5.129 -19.169 1.00 41.51 C ATOM 640 OD1 ASP A 41 12.754 -5.769 -19.777 1.00 35.13 O ATOM 641 OD2 ASP A 41 12.079 -4.028 -18.618 1.00 30.05 O ATOM 0 H ASP A 41 10.447 -6.407 -21.535 1.00 34.03 H new ATOM 0 HA ASP A 41 11.185 -7.743 -19.051 1.00 12.34 H new ATOM 0 HB2 ASP A 41 9.798 -5.112 -19.703 1.00 42.34 H new ATOM 0 HB3 ASP A 41 10.113 -5.665 -18.071 1.00 42.34 H new ATOM 646 N ILE A 42 8.104 -7.546 -20.170 1.00 1.22 N ATOM 647 CA ILE A 42 6.755 -8.069 -19.995 1.00 52.35 C ATOM 648 C ILE A 42 6.752 -9.594 -19.993 1.00 2.40 C ATOM 649 O ILE A 42 6.261 -10.223 -19.055 1.00 70.10 O ATOM 650 CB ILE A 42 5.809 -7.567 -21.103 1.00 1.25 C ATOM 651 CG1 ILE A 42 5.716 -6.040 -21.070 1.00 54.11 C ATOM 652 CG2 ILE A 42 4.431 -8.191 -20.945 1.00 15.33 C ATOM 653 CD1 ILE A 42 5.062 -5.501 -19.817 1.00 4.02 C ATOM 0 H ILE A 42 8.240 -7.005 -21.024 1.00 1.22 H new ATOM 0 HA ILE A 42 6.399 -7.706 -19.031 1.00 52.35 H new ATOM 0 HB ILE A 42 6.213 -7.867 -22.070 1.00 1.25 H new ATOM 0 HG12 ILE A 42 6.719 -5.621 -21.156 1.00 54.11 H new ATOM 0 HG13 ILE A 42 5.153 -5.700 -21.939 1.00 54.11 H new ATOM 0 HG21 ILE A 42 3.774 -7.827 -21.735 1.00 15.33 H new ATOM 0 HG22 ILE A 42 4.513 -9.276 -21.013 1.00 15.33 H new ATOM 0 HG23 ILE A 42 4.017 -7.918 -19.974 1.00 15.33 H new ATOM 0 HD11 ILE A 42 5.030 -4.412 -19.863 1.00 4.02 H new ATOM 0 HD12 ILE A 42 4.047 -5.891 -19.740 1.00 4.02 H new ATOM 0 HD13 ILE A 42 5.637 -5.811 -18.944 1.00 4.02 H new ATOM 665 N LEU A 43 7.305 -10.182 -21.048 1.00 23.35 N ATOM 666 CA LEU A 43 7.369 -11.635 -21.167 1.00 41.21 C ATOM 667 C LEU A 43 8.046 -12.252 -19.948 1.00 21.34 C ATOM 668 O LEU A 43 7.701 -13.355 -19.526 1.00 32.11 O ATOM 669 CB LEU A 43 8.124 -12.029 -22.438 1.00 31.02 C ATOM 670 CG LEU A 43 7.600 -13.262 -23.174 1.00 61.43 C ATOM 671 CD1 LEU A 43 6.324 -12.930 -23.932 1.00 1.21 C ATOM 672 CD2 LEU A 43 8.659 -13.807 -24.122 1.00 73.21 C ATOM 0 H LEU A 43 7.715 -9.676 -21.833 1.00 23.35 H new ATOM 0 HA LEU A 43 6.349 -12.016 -21.224 1.00 41.21 H new ATOM 0 HB2 LEU A 43 8.103 -11.184 -23.126 1.00 31.02 H new ATOM 0 HB3 LEU A 43 9.168 -12.202 -22.178 1.00 31.02 H new ATOM 0 HG LEU A 43 7.370 -14.031 -22.436 1.00 61.43 H new ATOM 0 HD11 LEU A 43 5.966 -13.820 -24.450 1.00 1.21 H new ATOM 0 HD12 LEU A 43 5.563 -12.587 -23.231 1.00 1.21 H new ATOM 0 HD13 LEU A 43 6.527 -12.144 -24.660 1.00 1.21 H new ATOM 0 HD21 LEU A 43 8.269 -14.685 -24.638 1.00 73.21 H new ATOM 0 HD22 LEU A 43 8.920 -13.043 -24.854 1.00 73.21 H new ATOM 0 HD23 LEU A 43 9.547 -14.085 -23.554 1.00 73.21 H new ATOM 684 N ASN A 44 9.011 -11.532 -19.385 1.00 13.15 N ATOM 685 CA ASN A 44 9.735 -12.008 -18.212 1.00 22.41 C ATOM 686 C ASN A 44 8.889 -11.857 -16.951 1.00 62.33 C ATOM 687 O ASN A 44 9.049 -12.610 -15.990 1.00 74.22 O ATOM 688 CB ASN A 44 11.050 -11.242 -18.052 1.00 54.24 C ATOM 689 CG ASN A 44 12.097 -12.041 -17.302 1.00 4.34 C ATOM 690 OD1 ASN A 44 12.762 -12.905 -17.873 1.00 44.00 O ATOM 691 ND2 ASN A 44 12.249 -11.754 -16.014 1.00 31.52 N ATOM 0 H ASN A 44 9.310 -10.617 -19.722 1.00 13.15 H new ATOM 0 HA ASN A 44 9.954 -13.066 -18.357 1.00 22.41 H new ATOM 0 HB2 ASN A 44 11.435 -10.978 -19.037 1.00 54.24 H new ATOM 0 HB3 ASN A 44 10.861 -10.308 -17.522 1.00 54.24 H new ATOM 0 HD21 ASN A 44 12.939 -12.258 -15.457 1.00 31.52 H new ATOM 0 HD22 ASN A 44 11.676 -11.030 -15.582 1.00 31.52 H new ATOM 698 N TYR A 45 7.989 -10.880 -16.963 1.00 64.31 N ATOM 699 CA TYR A 45 7.119 -10.629 -15.821 1.00 2.25 C ATOM 700 C TYR A 45 5.938 -11.594 -15.812 1.00 60.55 C ATOM 701 O TYR A 45 5.682 -12.273 -14.817 1.00 13.54 O ATOM 702 CB TYR A 45 6.612 -9.186 -15.847 1.00 4.14 C ATOM 703 CG TYR A 45 5.846 -8.791 -14.604 1.00 41.35 C ATOM 704 CD1 TYR A 45 6.511 -8.444 -13.435 1.00 31.33 C ATOM 705 CD2 TYR A 45 4.457 -8.763 -14.601 1.00 51.11 C ATOM 706 CE1 TYR A 45 5.815 -8.083 -12.298 1.00 33.55 C ATOM 707 CE2 TYR A 45 3.752 -8.402 -13.469 1.00 4.21 C ATOM 708 CZ TYR A 45 4.436 -8.063 -12.320 1.00 33.54 C ATOM 709 OH TYR A 45 3.739 -7.703 -11.189 1.00 74.22 O ATOM 0 H TYR A 45 7.843 -10.249 -17.751 1.00 64.31 H new ATOM 0 HA TYR A 45 7.701 -10.787 -14.913 1.00 2.25 H new ATOM 0 HB2 TYR A 45 7.461 -8.514 -15.969 1.00 4.14 H new ATOM 0 HB3 TYR A 45 5.970 -9.051 -16.718 1.00 4.14 H new ATOM 0 HD1 TYR A 45 7.591 -8.457 -13.415 1.00 31.33 H new ATOM 0 HD2 TYR A 45 3.919 -9.028 -15.499 1.00 51.11 H new ATOM 0 HE1 TYR A 45 6.348 -7.818 -11.397 1.00 33.55 H new ATOM 0 HE2 TYR A 45 2.672 -8.385 -13.484 1.00 4.21 H new ATOM 0 HH TYR A 45 4.370 -7.495 -10.468 1.00 74.22 H new ATOM 719 N LEU A 46 5.222 -11.652 -16.930 1.00 11.11 N ATOM 720 CA LEU A 46 4.067 -12.535 -17.054 1.00 43.21 C ATOM 721 C LEU A 46 4.426 -13.961 -16.647 1.00 53.52 C ATOM 722 O LEU A 46 3.585 -14.700 -16.137 1.00 72.02 O ATOM 723 CB LEU A 46 3.541 -12.519 -18.490 1.00 72.32 C ATOM 724 CG LEU A 46 2.548 -11.407 -18.829 1.00 34.10 C ATOM 725 CD1 LEU A 46 3.106 -10.052 -18.425 1.00 11.54 C ATOM 726 CD2 LEU A 46 2.211 -11.426 -20.313 1.00 23.30 C ATOM 0 H LEU A 46 5.421 -11.098 -17.763 1.00 11.11 H new ATOM 0 HA LEU A 46 3.288 -12.171 -16.384 1.00 43.21 H new ATOM 0 HB2 LEU A 46 4.392 -12.437 -19.166 1.00 72.32 H new ATOM 0 HB3 LEU A 46 3.064 -13.478 -18.692 1.00 72.32 H new ATOM 0 HG LEU A 46 1.631 -11.582 -18.267 1.00 34.10 H new ATOM 0 HD11 LEU A 46 2.386 -9.273 -18.674 1.00 11.54 H new ATOM 0 HD12 LEU A 46 3.295 -10.042 -17.352 1.00 11.54 H new ATOM 0 HD13 LEU A 46 4.038 -9.868 -18.959 1.00 11.54 H new ATOM 0 HD21 LEU A 46 1.503 -10.628 -20.536 1.00 23.30 H new ATOM 0 HD22 LEU A 46 3.121 -11.277 -20.895 1.00 23.30 H new ATOM 0 HD23 LEU A 46 1.768 -12.387 -20.573 1.00 23.30 H new ATOM 738 N GLU A 47 5.680 -14.338 -16.875 1.00 10.13 N ATOM 739 CA GLU A 47 6.149 -15.675 -16.530 1.00 42.20 C ATOM 740 C GLU A 47 6.173 -15.870 -15.017 1.00 15.13 C ATOM 741 O GLU A 47 5.716 -16.892 -14.503 1.00 51.45 O ATOM 742 CB GLU A 47 7.546 -15.914 -17.108 1.00 33.03 C ATOM 743 CG GLU A 47 7.538 -16.311 -18.574 1.00 72.14 C ATOM 744 CD GLU A 47 8.934 -16.446 -19.150 1.00 3.32 C ATOM 745 OE1 GLU A 47 9.832 -15.700 -18.706 1.00 44.32 O ATOM 746 OE2 GLU A 47 9.129 -17.296 -20.043 1.00 41.02 O ATOM 0 H GLU A 47 6.389 -13.737 -17.297 1.00 10.13 H new ATOM 0 HA GLU A 47 5.456 -16.398 -16.961 1.00 42.20 H new ATOM 0 HB2 GLU A 47 8.139 -15.007 -16.989 1.00 33.03 H new ATOM 0 HB3 GLU A 47 8.040 -16.696 -16.531 1.00 33.03 H new ATOM 0 HG2 GLU A 47 7.009 -17.257 -18.687 1.00 72.14 H new ATOM 0 HG3 GLU A 47 6.984 -15.566 -19.145 1.00 72.14 H new