USER MOD reduce.3.24.130724 H: found=0, std=0, add=488, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 489 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 45 TYR OH : rot 18:sc= -0.136 USER MOD Set 1.2: A 66 SER OG : rot 130:sc= -0.096 USER MOD Set 2.1: A 42 LYS NZ :NH3+ 164:sc= 1.45 (180deg=0.129) USER MOD Set 2.2: A 56 SER OG : rot 180:sc= 1.11 USER MOD Set 2.3: A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 THR OG1 : rot -24:sc= 0.771 USER MOD Single : A 62 TYR OH : rot 180:sc= 0 USER MOD Single : A 63 HIS : no HD1:sc= -0.16 X(o=-0.16,f=-0.001) USER MOD Single : A 64 TYR OH : rot 165:sc= 0 USER MOD Single : A 67 THR OG1 : rot 180:sc= 0 USER MOD Single : A 69 LYS NZ :NH3+ -158:sc= 1.23 (180deg=0.781) USER MOD Single : A 74 TYR OH : rot 180:sc= 0 USER MOD Single : A 75 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 81 HIS : no HD1:sc= -0.0286 X(o=-0.029,f=0) USER MOD Single : A 82 ASN : amide:sc= -0.887 K(o=-0.89,f=-7.8!) USER MOD Single : A 84 THR OG1 : rot 180:sc= 0 USER MOD Single : A 86 ASN :FLIP amide:sc= -0.268 F(o=-3.7!,f=-0.27) USER MOD Single : A 88 THR OG1 : rot 180:sc= 0 USER MOD Single : A 90 THR OG1 : rot 180:sc=-0.00987 USER MOD Single : A 96 TYR OH : rot 180:sc= -0.0307 USER MOD Single : A 98 TYR OH : rot -30:sc= 0.116 USER MOD Single : A 100 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 74 N PHE A 39 -16.394 0.839 -6.841 1.00 73.13 N ATOM 75 CA PHE A 39 -15.949 0.808 -5.446 1.00 11.14 C ATOM 76 C PHE A 39 -14.663 -0.018 -5.324 1.00 23.03 C ATOM 77 O PHE A 39 -14.702 -1.234 -5.126 1.00 2.42 O ATOM 78 CB PHE A 39 -17.048 0.251 -4.526 1.00 25.04 C ATOM 79 CG PHE A 39 -18.284 1.117 -4.476 1.00 63.21 C ATOM 80 CD1 PHE A 39 -19.279 0.992 -5.436 1.00 73.13 C ATOM 81 CD2 PHE A 39 -18.447 2.064 -3.471 1.00 5.52 C ATOM 82 CE1 PHE A 39 -20.406 1.791 -5.397 1.00 42.04 C ATOM 83 CE2 PHE A 39 -19.573 2.864 -3.428 1.00 24.33 C ATOM 84 CZ PHE A 39 -20.554 2.727 -4.392 1.00 31.53 C ATOM 0 HA PHE A 39 -15.740 1.829 -5.127 1.00 11.14 H new ATOM 0 HB2 PHE A 39 -17.326 -0.746 -4.867 1.00 25.04 H new ATOM 0 HB3 PHE A 39 -16.648 0.143 -3.518 1.00 25.04 H new ATOM 0 HD1 PHE A 39 -19.171 0.261 -6.224 1.00 73.13 H new ATOM 0 HD2 PHE A 39 -17.684 2.176 -2.715 1.00 5.52 H new ATOM 0 HE1 PHE A 39 -21.171 1.684 -6.152 1.00 42.04 H new ATOM 0 HE2 PHE A 39 -19.686 3.596 -2.642 1.00 24.33 H new ATOM 0 HZ PHE A 39 -21.435 3.351 -4.360 1.00 31.53 H new ATOM 94 N THR A 40 -13.528 0.651 -5.501 1.00 51.21 N ATOM 95 CA THR A 40 -12.216 -0.005 -5.482 1.00 12.41 C ATOM 96 C THR A 40 -11.270 0.653 -4.473 1.00 13.42 C ATOM 97 O THR A 40 -11.534 1.750 -3.968 1.00 62.34 O ATOM 98 CB THR A 40 -11.549 0.031 -6.881 1.00 11.14 C ATOM 99 OG1 THR A 40 -11.359 1.390 -7.305 1.00 53.05 O ATOM 100 CG2 THR A 40 -12.391 -0.715 -7.916 1.00 12.41 C ATOM 0 H THR A 40 -13.487 1.658 -5.661 1.00 51.21 H new ATOM 0 HA THR A 40 -12.392 -1.039 -5.187 1.00 12.41 H new ATOM 0 HB THR A 40 -10.582 -0.465 -6.801 1.00 11.14 H new ATOM 0 HG1 THR A 40 -10.936 1.401 -8.189 1.00 53.05 H new ATOM 0 HG21 THR A 40 -11.897 -0.672 -8.887 1.00 12.41 H new ATOM 0 HG22 THR A 40 -12.503 -1.756 -7.612 1.00 12.41 H new ATOM 0 HG23 THR A 40 -13.374 -0.250 -7.989 1.00 12.41 H new ATOM 108 N VAL A 41 -10.167 -0.031 -4.180 1.00 50.12 N ATOM 109 CA VAL A 41 -9.165 0.473 -3.239 1.00 61.12 C ATOM 110 C VAL A 41 -7.782 0.605 -3.898 1.00 51.01 C ATOM 111 O VAL A 41 -7.165 -0.387 -4.291 1.00 14.21 O ATOM 112 CB VAL A 41 -9.060 -0.445 -1.994 1.00 21.42 C ATOM 113 CG1 VAL A 41 -7.911 -0.010 -1.086 1.00 40.24 C ATOM 114 CG2 VAL A 41 -10.382 -0.456 -1.231 1.00 23.35 C ATOM 0 H VAL A 41 -9.942 -0.941 -4.582 1.00 50.12 H new ATOM 0 HA VAL A 41 -9.494 1.464 -2.926 1.00 61.12 H new ATOM 0 HB VAL A 41 -8.848 -1.459 -2.334 1.00 21.42 H new ATOM 0 HG11 VAL A 41 -7.861 -0.671 -0.221 1.00 40.24 H new ATOM 0 HG12 VAL A 41 -6.972 -0.062 -1.637 1.00 40.24 H new ATOM 0 HG13 VAL A 41 -8.079 1.014 -0.751 1.00 40.24 H new ATOM 0 HG21 VAL A 41 -10.294 -1.105 -0.359 1.00 23.35 H new ATOM 0 HG22 VAL A 41 -10.624 0.556 -0.907 1.00 23.35 H new ATOM 0 HG23 VAL A 41 -11.174 -0.828 -1.881 1.00 23.35 H new ATOM 124 N LYS A 42 -7.309 1.842 -4.018 1.00 74.34 N ATOM 125 CA LYS A 42 -5.961 2.119 -4.519 1.00 73.12 C ATOM 126 C LYS A 42 -4.904 1.767 -3.465 1.00 31.54 C ATOM 127 O LYS A 42 -5.015 2.151 -2.308 1.00 24.11 O ATOM 128 CB LYS A 42 -5.842 3.605 -4.915 1.00 21.55 C ATOM 129 CG LYS A 42 -4.404 4.137 -4.992 1.00 63.35 C ATOM 130 CD LYS A 42 -3.557 3.413 -6.040 1.00 74.22 C ATOM 131 CE LYS A 42 -4.026 3.711 -7.452 1.00 22.20 C ATOM 132 NZ LYS A 42 -3.405 2.803 -8.452 1.00 2.11 N ATOM 0 H LYS A 42 -7.842 2.677 -3.774 1.00 74.34 H new ATOM 0 HA LYS A 42 -5.786 1.499 -5.398 1.00 73.12 H new ATOM 0 HB2 LYS A 42 -6.320 3.748 -5.884 1.00 21.55 H new ATOM 0 HB3 LYS A 42 -6.398 4.204 -4.194 1.00 21.55 H new ATOM 0 HG2 LYS A 42 -4.428 5.202 -5.224 1.00 63.35 H new ATOM 0 HG3 LYS A 42 -3.931 4.034 -4.015 1.00 63.35 H new ATOM 0 HD2 LYS A 42 -2.514 3.712 -5.933 1.00 74.22 H new ATOM 0 HD3 LYS A 42 -3.600 2.338 -5.862 1.00 74.22 H new ATOM 0 HE2 LYS A 42 -5.111 3.615 -7.501 1.00 22.20 H new ATOM 0 HE3 LYS A 42 -3.786 4.744 -7.703 1.00 22.20 H new ATOM 0 HZ1 LYS A 42 -3.939 2.851 -9.343 1.00 2.11 H new ATOM 0 HZ2 LYS A 42 -2.421 3.094 -8.622 1.00 2.11 H new ATOM 0 HZ3 LYS A 42 -3.420 1.828 -8.092 1.00 2.11 H new ATOM 146 N VAL A 43 -3.880 1.037 -3.875 1.00 73.22 N ATOM 147 CA VAL A 43 -2.769 0.700 -2.986 1.00 32.42 C ATOM 148 C VAL A 43 -1.463 1.320 -3.501 1.00 63.11 C ATOM 149 O VAL A 43 -0.964 0.949 -4.563 1.00 45.24 O ATOM 150 CB VAL A 43 -2.595 -0.832 -2.851 1.00 75.43 C ATOM 151 CG1 VAL A 43 -1.492 -1.160 -1.848 1.00 12.23 C ATOM 152 CG2 VAL A 43 -3.912 -1.499 -2.448 1.00 43.42 C ATOM 0 H VAL A 43 -3.791 0.663 -4.820 1.00 73.22 H new ATOM 0 HA VAL A 43 -3.003 1.108 -2.003 1.00 32.42 H new ATOM 0 HB VAL A 43 -2.303 -1.228 -3.824 1.00 75.43 H new ATOM 0 HG11 VAL A 43 -1.384 -2.242 -1.766 1.00 12.23 H new ATOM 0 HG12 VAL A 43 -0.551 -0.726 -2.187 1.00 12.23 H new ATOM 0 HG13 VAL A 43 -1.752 -0.747 -0.873 1.00 12.23 H new ATOM 0 HG21 VAL A 43 -3.763 -2.575 -2.360 1.00 43.42 H new ATOM 0 HG22 VAL A 43 -4.244 -1.099 -1.490 1.00 43.42 H new ATOM 0 HG23 VAL A 43 -4.668 -1.299 -3.207 1.00 43.42 H new ATOM 162 N GLU A 44 -0.916 2.271 -2.753 1.00 12.35 N ATOM 163 CA GLU A 44 0.306 2.971 -3.164 1.00 31.43 C ATOM 164 C GLU A 44 1.473 2.644 -2.216 1.00 61.00 C ATOM 165 O GLU A 44 1.279 2.450 -1.014 1.00 23.22 O ATOM 166 CB GLU A 44 0.063 4.489 -3.207 1.00 34.21 C ATOM 167 CG GLU A 44 -1.176 4.906 -4.008 1.00 32.31 C ATOM 168 CD GLU A 44 -1.316 6.417 -4.132 1.00 13.10 C ATOM 169 OE1 GLU A 44 -1.347 7.104 -3.090 1.00 32.54 O ATOM 170 OE2 GLU A 44 -1.398 6.924 -5.272 1.00 42.42 O ATOM 0 H GLU A 44 -1.296 2.579 -1.858 1.00 12.35 H new ATOM 0 HA GLU A 44 0.574 2.629 -4.164 1.00 31.43 H new ATOM 0 HB2 GLU A 44 -0.037 4.858 -2.186 1.00 34.21 H new ATOM 0 HB3 GLU A 44 0.940 4.974 -3.637 1.00 34.21 H new ATOM 0 HG2 GLU A 44 -1.124 4.467 -5.004 1.00 32.31 H new ATOM 0 HG3 GLU A 44 -2.067 4.501 -3.528 1.00 32.31 H new ATOM 177 N TYR A 45 2.687 2.582 -2.760 1.00 4.04 N ATOM 178 CA TYR A 45 3.872 2.197 -1.978 1.00 73.23 C ATOM 179 C TYR A 45 4.883 3.347 -1.937 1.00 41.23 C ATOM 180 O TYR A 45 5.548 3.640 -2.931 1.00 33.11 O ATOM 181 CB TYR A 45 4.501 0.927 -2.572 1.00 43.10 C ATOM 182 CG TYR A 45 3.518 -0.227 -2.652 1.00 44.03 C ATOM 183 CD1 TYR A 45 2.555 -0.268 -3.655 1.00 62.31 C ATOM 184 CD2 TYR A 45 3.531 -1.259 -1.718 1.00 64.31 C ATOM 185 CE1 TYR A 45 1.638 -1.295 -3.725 1.00 42.02 C ATOM 186 CE2 TYR A 45 2.617 -2.296 -1.788 1.00 55.44 C ATOM 187 CZ TYR A 45 1.672 -2.304 -2.792 1.00 10.51 C ATOM 188 OH TYR A 45 0.758 -3.329 -2.871 1.00 52.01 O ATOM 0 H TYR A 45 2.881 2.792 -3.739 1.00 4.04 H new ATOM 0 HA TYR A 45 3.569 1.983 -0.953 1.00 73.23 H new ATOM 0 HB2 TYR A 45 4.881 1.146 -3.570 1.00 43.10 H new ATOM 0 HB3 TYR A 45 5.356 0.630 -1.964 1.00 43.10 H new ATOM 0 HD1 TYR A 45 2.525 0.520 -4.393 1.00 62.31 H new ATOM 0 HD2 TYR A 45 4.266 -1.250 -0.926 1.00 64.31 H new ATOM 0 HE1 TYR A 45 0.896 -1.307 -4.510 1.00 42.02 H new ATOM 0 HE2 TYR A 45 2.644 -3.094 -1.061 1.00 55.44 H new ATOM 0 HH TYR A 45 0.365 -3.349 -3.769 1.00 52.01 H new ATOM 198 N VAL A 46 4.996 3.989 -0.777 1.00 54.32 N ATOM 199 CA VAL A 46 5.746 5.240 -0.646 1.00 1.33 C ATOM 200 C VAL A 46 6.902 5.126 0.360 1.00 41.04 C ATOM 201 O VAL A 46 6.949 4.203 1.175 1.00 65.42 O ATOM 202 CB VAL A 46 4.800 6.398 -0.225 1.00 21.41 C ATOM 203 CG1 VAL A 46 3.677 6.594 -1.251 1.00 30.53 C ATOM 204 CG2 VAL A 46 4.226 6.146 1.166 1.00 42.23 C ATOM 0 H VAL A 46 4.575 3.662 0.093 1.00 54.32 H new ATOM 0 HA VAL A 46 6.177 5.454 -1.624 1.00 1.33 H new ATOM 0 HB VAL A 46 5.386 7.316 -0.192 1.00 21.41 H new ATOM 0 HG11 VAL A 46 3.030 7.411 -0.931 1.00 30.53 H new ATOM 0 HG12 VAL A 46 4.109 6.833 -2.223 1.00 30.53 H new ATOM 0 HG13 VAL A 46 3.092 5.678 -1.330 1.00 30.53 H new ATOM 0 HG21 VAL A 46 3.566 6.969 1.442 1.00 42.23 H new ATOM 0 HG22 VAL A 46 3.662 5.213 1.163 1.00 42.23 H new ATOM 0 HG23 VAL A 46 5.040 6.076 1.888 1.00 42.23 H new ATOM 214 N ASP A 47 7.843 6.064 0.285 1.00 11.22 N ATOM 215 CA ASP A 47 8.975 6.106 1.217 1.00 30.53 C ATOM 216 C ASP A 47 8.569 6.700 2.581 1.00 35.12 C ATOM 217 O ASP A 47 7.386 6.927 2.849 1.00 63.50 O ATOM 218 CB ASP A 47 10.146 6.900 0.608 1.00 55.51 C ATOM 219 CG ASP A 47 9.757 8.301 0.154 1.00 10.54 C ATOM 220 OD1 ASP A 47 9.007 8.987 0.879 1.00 43.24 O ATOM 221 OD2 ASP A 47 10.222 8.733 -0.920 1.00 52.42 O ATOM 0 H ASP A 47 7.847 6.809 -0.412 1.00 11.22 H new ATOM 0 HA ASP A 47 9.298 5.079 1.389 1.00 30.53 H new ATOM 0 HB2 ASP A 47 10.947 6.974 1.344 1.00 55.51 H new ATOM 0 HB3 ASP A 47 10.545 6.348 -0.243 1.00 55.51 H new ATOM 226 N ALA A 48 9.559 6.959 3.434 1.00 74.55 N ATOM 227 CA ALA A 48 9.304 7.479 4.784 1.00 54.24 C ATOM 228 C ALA A 48 8.790 8.931 4.785 1.00 5.25 C ATOM 229 O ALA A 48 8.243 9.398 5.786 1.00 12.45 O ATOM 230 CB ALA A 48 10.561 7.358 5.640 1.00 52.33 C ATOM 0 H ALA A 48 10.546 6.819 3.218 1.00 74.55 H new ATOM 0 HA ALA A 48 8.509 6.869 5.212 1.00 54.24 H new ATOM 0 HB1 ALA A 48 10.360 7.747 6.638 1.00 52.33 H new ATOM 0 HB2 ALA A 48 10.854 6.310 5.710 1.00 52.33 H new ATOM 0 HB3 ALA A 48 11.368 7.931 5.184 1.00 52.33 H new ATOM 236 N ASP A 49 8.966 9.641 3.672 1.00 74.51 N ATOM 237 CA ASP A 49 8.462 11.013 3.548 1.00 24.31 C ATOM 238 C ASP A 49 7.024 11.022 3.009 1.00 75.31 C ATOM 239 O ASP A 49 6.248 11.942 3.281 1.00 53.21 O ATOM 240 CB ASP A 49 9.369 11.833 2.623 1.00 52.13 C ATOM 241 CG ASP A 49 10.769 12.001 3.184 1.00 71.20 C ATOM 242 OD1 ASP A 49 10.957 12.853 4.077 1.00 74.14 O ATOM 243 OD2 ASP A 49 11.693 11.287 2.738 1.00 75.32 O ATOM 0 H ASP A 49 9.451 9.293 2.845 1.00 74.51 H new ATOM 0 HA ASP A 49 8.463 11.463 4.541 1.00 24.31 H new ATOM 0 HB2 ASP A 49 9.427 11.345 1.650 1.00 52.13 H new ATOM 0 HB3 ASP A 49 8.925 12.815 2.461 1.00 52.13 H new ATOM 248 N GLY A 50 6.674 9.983 2.254 1.00 54.43 N ATOM 249 CA GLY A 50 5.341 9.882 1.667 1.00 71.23 C ATOM 250 C GLY A 50 5.346 10.025 0.148 1.00 15.44 C ATOM 251 O GLY A 50 4.344 10.423 -0.450 1.00 63.31 O ATOM 0 H GLY A 50 7.293 9.202 2.035 1.00 54.43 H new ATOM 0 HA2 GLY A 50 4.904 8.920 1.934 1.00 71.23 H new ATOM 0 HA3 GLY A 50 4.701 10.653 2.097 1.00 71.23 H new ATOM 255 N ALA A 51 6.477 9.705 -0.477 1.00 11.44 N ATOM 256 CA ALA A 51 6.598 9.731 -1.942 1.00 44.11 C ATOM 257 C ALA A 51 6.701 8.309 -2.497 1.00 44.21 C ATOM 258 O ALA A 51 7.586 7.544 -2.111 1.00 74.13 O ATOM 259 CB ALA A 51 7.804 10.564 -2.364 1.00 61.01 C ATOM 0 H ALA A 51 7.329 9.423 0.007 1.00 11.44 H new ATOM 0 HA ALA A 51 5.702 10.194 -2.355 1.00 44.11 H new ATOM 0 HB1 ALA A 51 7.878 10.572 -3.451 1.00 61.01 H new ATOM 0 HB2 ALA A 51 7.686 11.585 -2.001 1.00 61.01 H new ATOM 0 HB3 ALA A 51 8.711 10.131 -1.942 1.00 61.01 H new ATOM 265 N GLU A 52 5.784 7.947 -3.389 1.00 0.42 N ATOM 266 CA GLU A 52 5.706 6.572 -3.890 1.00 5.31 C ATOM 267 C GLU A 52 6.938 6.181 -4.714 1.00 30.32 C ATOM 268 O GLU A 52 7.355 6.879 -5.643 1.00 43.33 O ATOM 269 CB GLU A 52 4.416 6.359 -4.689 1.00 71.03 C ATOM 270 CG GLU A 52 4.362 7.184 -5.947 1.00 44.03 C ATOM 271 CD GLU A 52 2.973 7.277 -6.555 1.00 75.33 C ATOM 272 OE1 GLU A 52 2.571 6.350 -7.288 1.00 63.33 O ATOM 273 OE2 GLU A 52 2.280 8.287 -6.308 1.00 61.43 O ATOM 0 H GLU A 52 5.086 8.580 -3.780 1.00 0.42 H new ATOM 0 HA GLU A 52 5.688 5.913 -3.022 1.00 5.31 H new ATOM 0 HB2 GLU A 52 4.325 5.304 -4.948 1.00 71.03 H new ATOM 0 HB3 GLU A 52 3.561 6.607 -4.061 1.00 71.03 H new ATOM 0 HG2 GLU A 52 4.721 8.189 -5.728 1.00 44.03 H new ATOM 0 HG3 GLU A 52 5.043 6.755 -6.682 1.00 44.03 H new ATOM 280 N ILE A 53 7.504 5.047 -4.343 1.00 21.53 N ATOM 281 CA ILE A 53 8.736 4.530 -4.935 1.00 24.23 C ATOM 282 C ILE A 53 8.458 3.306 -5.815 1.00 72.30 C ATOM 283 O ILE A 53 9.383 2.675 -6.332 1.00 72.32 O ATOM 284 CB ILE A 53 9.711 4.114 -3.814 1.00 40.45 C ATOM 285 CG1 ILE A 53 9.003 3.114 -2.878 1.00 73.33 C ATOM 286 CG2 ILE A 53 10.208 5.341 -3.047 1.00 23.45 C ATOM 287 CD1 ILE A 53 9.833 2.673 -1.702 1.00 3.13 C ATOM 0 H ILE A 53 7.120 4.447 -3.613 1.00 21.53 H new ATOM 0 HA ILE A 53 9.169 5.318 -5.550 1.00 24.23 H new ATOM 0 HB ILE A 53 10.586 3.631 -4.250 1.00 40.45 H new ATOM 0 HG12 ILE A 53 8.083 3.568 -2.509 1.00 73.33 H new ATOM 0 HG13 ILE A 53 8.715 2.235 -3.455 1.00 73.33 H new ATOM 0 HG21 ILE A 53 10.894 5.025 -2.261 1.00 23.45 H new ATOM 0 HG22 ILE A 53 10.725 6.013 -3.732 1.00 23.45 H new ATOM 0 HG23 ILE A 53 9.359 5.860 -2.601 1.00 23.45 H new ATOM 0 HD11 ILE A 53 9.261 1.971 -1.095 1.00 3.13 H new ATOM 0 HD12 ILE A 53 10.741 2.187 -2.059 1.00 3.13 H new ATOM 0 HD13 ILE A 53 10.099 3.541 -1.099 1.00 3.13 H new ATOM 299 N ALA A 54 7.182 2.982 -5.982 1.00 53.34 N ATOM 300 CA ALA A 54 6.783 1.751 -6.672 1.00 0.55 C ATOM 301 C ALA A 54 5.385 1.885 -7.286 1.00 10.21 C ATOM 302 O ALA A 54 4.552 2.640 -6.775 1.00 3.42 O ATOM 303 CB ALA A 54 6.821 0.570 -5.703 1.00 5.45 C ATOM 0 H ALA A 54 6.403 3.551 -5.651 1.00 53.34 H new ATOM 0 HA ALA A 54 7.491 1.574 -7.482 1.00 0.55 H new ATOM 0 HB1 ALA A 54 6.523 -0.339 -6.225 1.00 5.45 H new ATOM 0 HB2 ALA A 54 7.832 0.450 -5.315 1.00 5.45 H new ATOM 0 HB3 ALA A 54 6.135 0.755 -4.877 1.00 5.45 H new ATOM 309 N PRO A 55 5.108 1.169 -8.396 1.00 55.14 N ATOM 310 CA PRO A 55 3.788 1.188 -9.041 1.00 2.32 C ATOM 311 C PRO A 55 2.636 0.920 -8.067 1.00 42.45 C ATOM 312 O PRO A 55 2.759 0.132 -7.124 1.00 50.31 O ATOM 313 CB PRO A 55 3.861 0.080 -10.103 1.00 33.52 C ATOM 314 CG PRO A 55 5.153 -0.643 -9.861 1.00 53.43 C ATOM 315 CD PRO A 55 6.054 0.317 -9.130 1.00 52.54 C ATOM 0 HA PRO A 55 3.578 2.173 -9.457 1.00 2.32 H new ATOM 0 HB2 PRO A 55 3.012 -0.599 -10.017 1.00 33.52 H new ATOM 0 HB3 PRO A 55 3.832 0.501 -11.108 1.00 33.52 H new ATOM 0 HG2 PRO A 55 4.988 -1.545 -9.271 1.00 53.43 H new ATOM 0 HG3 PRO A 55 5.604 -0.956 -10.803 1.00 53.43 H new ATOM 0 HD2 PRO A 55 6.735 -0.203 -8.456 1.00 52.54 H new ATOM 0 HD3 PRO A 55 6.668 0.897 -9.819 1.00 52.54 H new ATOM 323 N SER A 56 1.509 1.565 -8.327 1.00 3.43 N ATOM 324 CA SER A 56 0.360 1.516 -7.429 1.00 74.44 C ATOM 325 C SER A 56 -0.731 0.586 -7.973 1.00 12.14 C ATOM 326 O SER A 56 -0.953 0.507 -9.180 1.00 62.23 O ATOM 327 CB SER A 56 -0.184 2.930 -7.235 1.00 11.22 C ATOM 328 OG SER A 56 -0.783 3.424 -8.421 1.00 40.05 O ATOM 0 H SER A 56 1.363 2.134 -9.161 1.00 3.43 H new ATOM 0 HA SER A 56 0.679 1.114 -6.468 1.00 74.44 H new ATOM 0 HB2 SER A 56 -0.917 2.931 -6.428 1.00 11.22 H new ATOM 0 HB3 SER A 56 0.625 3.594 -6.931 1.00 11.22 H new ATOM 0 HG SER A 56 -1.123 4.330 -8.263 1.00 40.05 H new ATOM 334 N ASP A 57 -1.411 -0.115 -7.076 1.00 63.13 N ATOM 335 CA ASP A 57 -2.419 -1.109 -7.457 1.00 53.23 C ATOM 336 C ASP A 57 -3.849 -0.582 -7.271 1.00 65.24 C ATOM 337 O ASP A 57 -4.070 0.451 -6.642 1.00 22.12 O ATOM 338 CB ASP A 57 -2.229 -2.381 -6.627 1.00 12.42 C ATOM 339 CG ASP A 57 -0.876 -3.033 -6.869 1.00 54.44 C ATOM 340 OD1 ASP A 57 -0.703 -3.684 -7.923 1.00 23.02 O ATOM 341 OD2 ASP A 57 0.029 -2.881 -6.025 1.00 63.52 O ATOM 0 H ASP A 57 -1.285 -0.016 -6.069 1.00 63.13 H new ATOM 0 HA ASP A 57 -2.282 -1.327 -8.516 1.00 53.23 H new ATOM 0 HB2 ASP A 57 -2.329 -2.140 -5.569 1.00 12.42 H new ATOM 0 HB3 ASP A 57 -3.020 -3.091 -6.868 1.00 12.42 H new ATOM 346 N THR A 58 -4.809 -1.296 -7.845 1.00 55.24 N ATOM 347 CA THR A 58 -6.233 -0.993 -7.660 1.00 53.44 C ATOM 348 C THR A 58 -7.023 -2.279 -7.399 1.00 4.43 C ATOM 349 O THR A 58 -7.274 -3.064 -8.314 1.00 43.30 O ATOM 350 CB THR A 58 -6.836 -0.276 -8.897 1.00 22.24 C ATOM 351 OG1 THR A 58 -6.162 0.974 -9.129 1.00 32.14 O ATOM 352 CG2 THR A 58 -8.331 -0.024 -8.715 1.00 15.03 C ATOM 0 H THR A 58 -4.630 -2.098 -8.449 1.00 55.24 H new ATOM 0 HA THR A 58 -6.308 -0.326 -6.801 1.00 53.44 H new ATOM 0 HB THR A 58 -6.697 -0.928 -9.759 1.00 22.24 H new ATOM 0 HG1 THR A 58 -6.551 1.415 -9.913 1.00 32.14 H new ATOM 0 HG21 THR A 58 -8.725 0.480 -9.598 1.00 15.03 H new ATOM 0 HG22 THR A 58 -8.846 -0.975 -8.579 1.00 15.03 H new ATOM 0 HG23 THR A 58 -8.490 0.603 -7.838 1.00 15.03 H new ATOM 360 N LEU A 59 -7.407 -2.496 -6.145 1.00 5.41 N ATOM 361 CA LEU A 59 -8.117 -3.713 -5.751 1.00 0.44 C ATOM 362 C LEU A 59 -9.635 -3.569 -5.935 1.00 2.13 C ATOM 363 O LEU A 59 -10.275 -2.740 -5.286 1.00 1.34 O ATOM 364 CB LEU A 59 -7.787 -4.066 -4.293 1.00 34.20 C ATOM 365 CG LEU A 59 -6.297 -4.323 -4.005 1.00 42.43 C ATOM 366 CD1 LEU A 59 -6.077 -4.640 -2.528 1.00 75.31 C ATOM 367 CD2 LEU A 59 -5.757 -5.449 -4.888 1.00 41.04 C ATOM 0 H LEU A 59 -7.239 -1.843 -5.380 1.00 5.41 H new ATOM 0 HA LEU A 59 -7.782 -4.521 -6.401 1.00 0.44 H new ATOM 0 HB2 LEU A 59 -8.130 -3.254 -3.652 1.00 34.20 H new ATOM 0 HB3 LEU A 59 -8.354 -4.954 -4.013 1.00 34.20 H new ATOM 0 HG LEU A 59 -5.746 -3.413 -4.243 1.00 42.43 H new ATOM 0 HD11 LEU A 59 -5.017 -4.818 -2.348 1.00 75.31 H new ATOM 0 HD12 LEU A 59 -6.412 -3.798 -1.921 1.00 75.31 H new ATOM 0 HD13 LEU A 59 -6.645 -5.530 -2.258 1.00 75.31 H new ATOM 0 HD21 LEU A 59 -4.702 -5.612 -4.666 1.00 41.04 H new ATOM 0 HD22 LEU A 59 -6.315 -6.365 -4.692 1.00 41.04 H new ATOM 0 HD23 LEU A 59 -5.869 -5.174 -5.937 1.00 41.04 H new ATOM 379 N THR A 60 -10.202 -4.375 -6.832 1.00 75.11 N ATOM 380 CA THR A 60 -11.657 -4.370 -7.080 1.00 41.20 C ATOM 381 C THR A 60 -12.373 -5.472 -6.284 1.00 13.10 C ATOM 382 O THR A 60 -13.596 -5.611 -6.352 1.00 41.21 O ATOM 383 CB THR A 60 -11.982 -4.540 -8.588 1.00 42.32 C ATOM 384 OG1 THR A 60 -13.405 -4.478 -8.806 1.00 65.32 O ATOM 385 CG2 THR A 60 -11.436 -5.862 -9.127 1.00 53.22 C ATOM 0 H THR A 60 -9.683 -5.042 -7.403 1.00 75.11 H new ATOM 0 HA THR A 60 -12.020 -3.398 -6.746 1.00 41.20 H new ATOM 0 HB THR A 60 -11.499 -3.723 -9.124 1.00 42.32 H new ATOM 0 HG1 THR A 60 -13.873 -4.729 -7.983 1.00 65.32 H new ATOM 0 HG21 THR A 60 -11.680 -5.952 -10.186 1.00 53.22 H new ATOM 0 HG22 THR A 60 -10.354 -5.887 -9.000 1.00 53.22 H new ATOM 0 HG23 THR A 60 -11.885 -6.691 -8.580 1.00 53.22 H new ATOM 393 N ASP A 61 -11.606 -6.250 -5.529 1.00 21.43 N ATOM 394 CA ASP A 61 -12.160 -7.321 -4.696 1.00 24.45 C ATOM 395 C ASP A 61 -12.865 -6.734 -3.462 1.00 22.43 C ATOM 396 O ASP A 61 -12.319 -5.852 -2.803 1.00 63.22 O ATOM 397 CB ASP A 61 -11.027 -8.258 -4.242 1.00 22.14 C ATOM 398 CG ASP A 61 -11.526 -9.592 -3.703 1.00 45.04 C ATOM 399 OD1 ASP A 61 -12.579 -9.629 -3.035 1.00 50.10 O ATOM 400 OD2 ASP A 61 -10.858 -10.618 -3.939 1.00 61.41 O ATOM 0 H ASP A 61 -10.591 -6.161 -5.474 1.00 21.43 H new ATOM 0 HA ASP A 61 -12.888 -7.880 -5.284 1.00 24.45 H new ATOM 0 HB2 ASP A 61 -10.358 -8.441 -5.083 1.00 22.14 H new ATOM 0 HB3 ASP A 61 -10.440 -7.759 -3.471 1.00 22.14 H new ATOM 405 N TYR A 62 -14.065 -7.233 -3.138 1.00 13.45 N ATOM 406 CA TYR A 62 -14.765 -6.793 -1.923 1.00 21.20 C ATOM 407 C TYR A 62 -13.853 -6.904 -0.692 1.00 53.43 C ATOM 408 O TYR A 62 -13.936 -6.098 0.228 1.00 20.40 O ATOM 409 CB TYR A 62 -16.055 -7.595 -1.687 1.00 43.50 C ATOM 410 CG TYR A 62 -16.669 -7.334 -0.321 1.00 41.31 C ATOM 411 CD1 TYR A 62 -17.175 -6.080 0.012 1.00 33.54 C ATOM 412 CD2 TYR A 62 -16.715 -8.335 0.645 1.00 45.12 C ATOM 413 CE1 TYR A 62 -17.708 -5.833 1.264 1.00 11.31 C ATOM 414 CE2 TYR A 62 -17.250 -8.095 1.894 1.00 10.43 C ATOM 415 CZ TYR A 62 -17.745 -6.846 2.199 1.00 50.43 C ATOM 416 OH TYR A 62 -18.272 -6.606 3.450 1.00 1.03 O ATOM 0 H TYR A 62 -14.565 -7.930 -3.689 1.00 13.45 H new ATOM 0 HA TYR A 62 -15.035 -5.748 -2.073 1.00 21.20 H new ATOM 0 HB2 TYR A 62 -16.781 -7.343 -2.461 1.00 43.50 H new ATOM 0 HB3 TYR A 62 -15.839 -8.659 -1.786 1.00 43.50 H new ATOM 0 HD1 TYR A 62 -17.151 -5.287 -0.720 1.00 33.54 H new ATOM 0 HD2 TYR A 62 -16.326 -9.315 0.413 1.00 45.12 H new ATOM 0 HE1 TYR A 62 -18.093 -4.854 1.508 1.00 11.31 H new ATOM 0 HE2 TYR A 62 -17.281 -8.884 2.631 1.00 10.43 H new ATOM 0 HH TYR A 62 -18.224 -7.424 3.988 1.00 1.03 H new ATOM 426 N HIS A 63 -12.995 -7.914 -0.670 1.00 24.03 N ATOM 427 CA HIS A 63 -11.978 -8.023 0.373 1.00 23.05 C ATOM 428 C HIS A 63 -10.622 -7.544 -0.144 1.00 51.11 C ATOM 429 O HIS A 63 -9.824 -8.334 -0.653 1.00 32.12 O ATOM 430 CB HIS A 63 -11.871 -9.460 0.896 1.00 75.52 C ATOM 431 CG HIS A 63 -13.018 -9.859 1.767 1.00 51.41 C ATOM 432 ND1 HIS A 63 -13.648 -11.076 1.672 1.00 12.22 N ATOM 433 CD2 HIS A 63 -13.630 -9.199 2.780 1.00 61.31 C ATOM 434 CE1 HIS A 63 -14.595 -11.151 2.581 1.00 2.13 C ATOM 435 NE2 HIS A 63 -14.608 -10.028 3.270 1.00 41.14 N ATOM 0 H HIS A 63 -12.980 -8.667 -1.357 1.00 24.03 H new ATOM 0 HA HIS A 63 -12.282 -7.383 1.201 1.00 23.05 H new ATOM 0 HB2 HIS A 63 -11.812 -10.144 0.049 1.00 75.52 H new ATOM 0 HB3 HIS A 63 -10.943 -9.567 1.458 1.00 75.52 H new ATOM 0 HD2 HIS A 63 -13.393 -8.207 3.135 1.00 61.31 H new ATOM 0 HE1 HIS A 63 -15.253 -11.993 2.737 1.00 2.13 H new ATOM 0 HE2 HIS A 63 -15.240 -9.811 4.040 1.00 41.14 H new ATOM 444 N TYR A 64 -10.375 -6.238 -0.043 1.00 61.20 N ATOM 445 CA TYR A 64 -9.091 -5.686 -0.460 1.00 62.55 C ATOM 446 C TYR A 64 -7.983 -6.133 0.505 1.00 73.25 C ATOM 447 O TYR A 64 -7.705 -5.497 1.521 1.00 2.14 O ATOM 448 CB TYR A 64 -9.145 -4.146 -0.597 1.00 43.42 C ATOM 449 CG TYR A 64 -9.429 -3.370 0.684 1.00 74.11 C ATOM 450 CD1 TYR A 64 -10.721 -3.257 1.182 1.00 53.05 C ATOM 451 CD2 TYR A 64 -8.405 -2.731 1.381 1.00 0.33 C ATOM 452 CE1 TYR A 64 -10.983 -2.541 2.334 1.00 3.01 C ATOM 453 CE2 TYR A 64 -8.663 -2.015 2.534 1.00 62.32 C ATOM 454 CZ TYR A 64 -9.953 -1.922 3.006 1.00 42.11 C ATOM 455 OH TYR A 64 -10.218 -1.214 4.158 1.00 52.25 O ATOM 0 H TYR A 64 -11.038 -5.553 0.319 1.00 61.20 H new ATOM 0 HA TYR A 64 -8.858 -6.077 -1.451 1.00 62.55 H new ATOM 0 HB2 TYR A 64 -8.193 -3.804 -1.002 1.00 43.42 H new ATOM 0 HB3 TYR A 64 -9.912 -3.893 -1.329 1.00 43.42 H new ATOM 0 HD1 TYR A 64 -11.535 -3.737 0.659 1.00 53.05 H new ATOM 0 HD2 TYR A 64 -7.392 -2.797 1.013 1.00 0.33 H new ATOM 0 HE1 TYR A 64 -11.994 -2.467 2.707 1.00 3.01 H new ATOM 0 HE2 TYR A 64 -7.856 -1.530 3.063 1.00 62.32 H new ATOM 0 HH TYR A 64 -9.380 -1.044 4.638 1.00 52.25 H new ATOM 465 N VAL A 65 -7.404 -7.288 0.209 1.00 32.21 N ATOM 466 CA VAL A 65 -6.313 -7.835 1.007 1.00 53.31 C ATOM 467 C VAL A 65 -4.993 -7.740 0.227 1.00 24.23 C ATOM 468 O VAL A 65 -4.777 -8.470 -0.741 1.00 21.03 O ATOM 469 CB VAL A 65 -6.612 -9.311 1.388 1.00 52.11 C ATOM 470 CG1 VAL A 65 -5.498 -9.899 2.250 1.00 42.51 C ATOM 471 CG2 VAL A 65 -7.971 -9.419 2.097 1.00 22.14 C ATOM 0 H VAL A 65 -7.674 -7.869 -0.585 1.00 32.21 H new ATOM 0 HA VAL A 65 -6.221 -7.254 1.924 1.00 53.31 H new ATOM 0 HB VAL A 65 -6.657 -9.894 0.468 1.00 52.11 H new ATOM 0 HG11 VAL A 65 -5.738 -10.933 2.499 1.00 42.51 H new ATOM 0 HG12 VAL A 65 -4.557 -9.867 1.700 1.00 42.51 H new ATOM 0 HG13 VAL A 65 -5.402 -9.318 3.167 1.00 42.51 H new ATOM 0 HG21 VAL A 65 -8.164 -10.460 2.357 1.00 22.14 H new ATOM 0 HG22 VAL A 65 -7.957 -8.815 3.004 1.00 22.14 H new ATOM 0 HG23 VAL A 65 -8.757 -9.059 1.434 1.00 22.14 H new ATOM 481 N SER A 66 -4.111 -6.838 0.653 1.00 34.01 N ATOM 482 CA SER A 66 -2.851 -6.590 -0.070 1.00 12.41 C ATOM 483 C SER A 66 -1.628 -7.039 0.740 1.00 63.11 C ATOM 484 O SER A 66 -1.745 -7.474 1.889 1.00 23.24 O ATOM 485 CB SER A 66 -2.716 -5.100 -0.429 1.00 21.21 C ATOM 486 OG SER A 66 -1.578 -4.871 -1.250 1.00 64.44 O ATOM 0 H SER A 66 -4.238 -6.267 1.489 1.00 34.01 H new ATOM 0 HA SER A 66 -2.886 -7.181 -0.985 1.00 12.41 H new ATOM 0 HB2 SER A 66 -3.615 -4.765 -0.947 1.00 21.21 H new ATOM 0 HB3 SER A 66 -2.635 -4.509 0.483 1.00 21.21 H new ATOM 0 HG SER A 66 -1.840 -4.343 -2.033 1.00 64.44 H new ATOM 492 N THR A 67 -0.455 -6.926 0.126 1.00 5.53 N ATOM 493 CA THR A 67 0.806 -7.355 0.746 1.00 33.41 C ATOM 494 C THR A 67 1.948 -6.380 0.435 1.00 42.34 C ATOM 495 O THR A 67 2.017 -5.826 -0.662 1.00 70.52 O ATOM 496 CB THR A 67 1.233 -8.762 0.255 1.00 23.44 C ATOM 497 OG1 THR A 67 1.261 -8.804 -1.180 1.00 74.10 O ATOM 498 CG2 THR A 67 0.294 -9.842 0.781 1.00 32.01 C ATOM 0 H THR A 67 -0.345 -6.537 -0.811 1.00 5.53 H new ATOM 0 HA THR A 67 0.621 -7.378 1.820 1.00 33.41 H new ATOM 0 HB THR A 67 2.233 -8.957 0.642 1.00 23.44 H new ATOM 0 HG1 THR A 67 1.534 -9.698 -1.476 1.00 74.10 H new ATOM 0 HG21 THR A 67 0.621 -10.817 0.419 1.00 32.01 H new ATOM 0 HG22 THR A 67 0.308 -9.837 1.871 1.00 32.01 H new ATOM 0 HG23 THR A 67 -0.719 -9.646 0.430 1.00 32.01 H new ATOM 506 N PRO A 68 2.865 -6.152 1.398 1.00 43.33 N ATOM 507 CA PRO A 68 4.070 -5.346 1.151 1.00 61.21 C ATOM 508 C PRO A 68 4.979 -5.981 0.083 1.00 11.44 C ATOM 509 O PRO A 68 5.266 -7.182 0.128 1.00 40.30 O ATOM 510 CB PRO A 68 4.773 -5.311 2.520 1.00 42.53 C ATOM 511 CG PRO A 68 4.213 -6.471 3.276 1.00 22.21 C ATOM 512 CD PRO A 68 2.798 -6.635 2.792 1.00 12.00 C ATOM 0 HA PRO A 68 3.829 -4.355 0.767 1.00 61.21 H new ATOM 0 HB2 PRO A 68 5.854 -5.397 2.410 1.00 42.53 H new ATOM 0 HB3 PRO A 68 4.579 -4.372 3.039 1.00 42.53 H new ATOM 0 HG2 PRO A 68 4.795 -7.374 3.093 1.00 22.21 H new ATOM 0 HG3 PRO A 68 4.239 -6.287 4.350 1.00 22.21 H new ATOM 0 HD2 PRO A 68 2.472 -7.674 2.844 1.00 12.00 H new ATOM 0 HD3 PRO A 68 2.097 -6.051 3.388 1.00 12.00 H new ATOM 520 N LYS A 69 5.420 -5.175 -0.882 1.00 1.02 N ATOM 521 CA LYS A 69 6.289 -5.665 -1.962 1.00 21.20 C ATOM 522 C LYS A 69 7.772 -5.559 -1.574 1.00 2.12 C ATOM 523 O LYS A 69 8.175 -4.619 -0.886 1.00 34.42 O ATOM 524 CB LYS A 69 6.037 -4.868 -3.250 1.00 12.35 C ATOM 525 CG LYS A 69 4.591 -4.924 -3.736 1.00 54.21 C ATOM 526 CD LYS A 69 4.382 -4.095 -5.006 1.00 65.24 C ATOM 527 CE LYS A 69 2.916 -4.072 -5.427 1.00 32.42 C ATOM 528 NZ LYS A 69 2.683 -3.252 -6.647 1.00 74.44 N ATOM 0 H LYS A 69 5.193 -4.182 -0.942 1.00 1.02 H new ATOM 0 HA LYS A 69 6.050 -6.715 -2.131 1.00 21.20 H new ATOM 0 HB2 LYS A 69 6.314 -3.827 -3.082 1.00 12.35 H new ATOM 0 HB3 LYS A 69 6.690 -5.249 -4.036 1.00 12.35 H new ATOM 0 HG2 LYS A 69 4.313 -5.960 -3.929 1.00 54.21 H new ATOM 0 HG3 LYS A 69 3.930 -4.558 -2.951 1.00 54.21 H new ATOM 0 HD2 LYS A 69 4.729 -3.075 -4.837 1.00 65.24 H new ATOM 0 HD3 LYS A 69 4.987 -4.507 -5.814 1.00 65.24 H new ATOM 0 HE2 LYS A 69 2.578 -5.092 -5.610 1.00 32.42 H new ATOM 0 HE3 LYS A 69 2.313 -3.678 -4.609 1.00 32.42 H new ATOM 0 HZ1 LYS A 69 1.686 -2.958 -6.683 1.00 74.44 H new ATOM 0 HZ2 LYS A 69 3.291 -2.409 -6.620 1.00 74.44 H new ATOM 0 HZ3 LYS A 69 2.909 -3.815 -7.492 1.00 74.44 H new ATOM 542 N ASP A 70 8.580 -6.520 -2.017 1.00 70.13 N ATOM 543 CA ASP A 70 10.022 -6.483 -1.768 1.00 62.04 C ATOM 544 C ASP A 70 10.704 -5.524 -2.759 1.00 24.24 C ATOM 545 O ASP A 70 11.295 -5.941 -3.761 1.00 52.11 O ATOM 546 CB ASP A 70 10.614 -7.898 -1.863 1.00 1.43 C ATOM 547 CG ASP A 70 12.034 -7.969 -1.331 1.00 63.34 C ATOM 548 OD1 ASP A 70 12.203 -8.039 -0.097 1.00 74.45 O ATOM 549 OD2 ASP A 70 12.986 -7.965 -2.140 1.00 73.20 O ATOM 0 H ASP A 70 8.264 -7.331 -2.548 1.00 70.13 H new ATOM 0 HA ASP A 70 10.202 -6.111 -0.759 1.00 62.04 H new ATOM 0 HB2 ASP A 70 9.985 -8.590 -1.304 1.00 1.43 H new ATOM 0 HB3 ASP A 70 10.602 -8.225 -2.903 1.00 1.43 H new ATOM 554 N ILE A 71 10.572 -4.229 -2.493 1.00 75.41 N ATOM 555 CA ILE A 71 11.101 -3.192 -3.381 1.00 45.02 C ATOM 556 C ILE A 71 12.640 -3.163 -3.365 1.00 72.40 C ATOM 557 O ILE A 71 13.254 -2.982 -2.313 1.00 13.23 O ATOM 558 CB ILE A 71 10.547 -1.799 -2.988 1.00 42.02 C ATOM 559 CG1 ILE A 71 9.007 -1.822 -3.008 1.00 61.11 C ATOM 560 CG2 ILE A 71 11.087 -0.707 -3.916 1.00 42.10 C ATOM 561 CD1 ILE A 71 8.364 -0.524 -2.566 1.00 60.31 C ATOM 0 H ILE A 71 10.100 -3.867 -1.664 1.00 75.41 H new ATOM 0 HA ILE A 71 10.775 -3.435 -4.392 1.00 45.02 H new ATOM 0 HB ILE A 71 10.883 -1.567 -1.977 1.00 42.02 H new ATOM 0 HG12 ILE A 71 8.671 -2.056 -4.018 1.00 61.11 H new ATOM 0 HG13 ILE A 71 8.658 -2.627 -2.361 1.00 61.11 H new ATOM 0 HG21 ILE A 71 10.681 0.259 -3.616 1.00 42.10 H new ATOM 0 HG22 ILE A 71 12.175 -0.680 -3.851 1.00 42.10 H new ATOM 0 HG23 ILE A 71 10.790 -0.922 -4.942 1.00 42.10 H new ATOM 0 HD11 ILE A 71 7.279 -0.622 -2.608 1.00 60.31 H new ATOM 0 HD12 ILE A 71 8.668 -0.297 -1.544 1.00 60.31 H new ATOM 0 HD13 ILE A 71 8.681 0.283 -3.227 1.00 60.31 H new ATOM 573 N PRO A 72 13.284 -3.347 -4.536 1.00 12.12 N ATOM 574 CA PRO A 72 14.755 -3.372 -4.635 1.00 21.02 C ATOM 575 C PRO A 72 15.419 -2.100 -4.077 1.00 5.51 C ATOM 576 O PRO A 72 15.496 -1.073 -4.755 1.00 43.11 O ATOM 577 CB PRO A 72 15.012 -3.508 -6.145 1.00 32.42 C ATOM 578 CG PRO A 72 13.757 -4.100 -6.695 1.00 72.13 C ATOM 579 CD PRO A 72 12.641 -3.548 -5.852 1.00 64.34 C ATOM 0 HA PRO A 72 15.183 -4.181 -4.043 1.00 21.02 H new ATOM 0 HB2 PRO A 72 15.224 -2.540 -6.599 1.00 32.42 H new ATOM 0 HB3 PRO A 72 15.871 -4.148 -6.344 1.00 32.42 H new ATOM 0 HG2 PRO A 72 13.625 -3.832 -7.743 1.00 72.13 H new ATOM 0 HG3 PRO A 72 13.783 -5.189 -6.645 1.00 72.13 H new ATOM 0 HD2 PRO A 72 12.253 -2.614 -6.258 1.00 64.34 H new ATOM 0 HD3 PRO A 72 11.802 -4.241 -5.789 1.00 64.34 H new ATOM 587 N GLY A 73 15.878 -2.174 -2.829 1.00 2.33 N ATOM 588 CA GLY A 73 16.546 -1.038 -2.199 1.00 30.41 C ATOM 589 C GLY A 73 15.710 -0.363 -1.117 1.00 0.31 C ATOM 590 O GLY A 73 16.144 0.619 -0.521 1.00 14.40 O ATOM 0 H GLY A 73 15.800 -3.002 -2.238 1.00 2.33 H new ATOM 0 HA2 GLY A 73 17.486 -1.376 -1.763 1.00 30.41 H new ATOM 0 HA3 GLY A 73 16.796 -0.304 -2.965 1.00 30.41 H new ATOM 594 N TYR A 74 14.506 -0.879 -0.863 1.00 71.43 N ATOM 595 CA TYR A 74 13.626 -0.338 0.185 1.00 33.54 C ATOM 596 C TYR A 74 13.016 -1.443 1.065 1.00 1.31 C ATOM 597 O TYR A 74 12.711 -2.539 0.597 1.00 71.10 O ATOM 598 CB TYR A 74 12.510 0.513 -0.431 1.00 72.43 C ATOM 599 CG TYR A 74 12.950 1.915 -0.803 1.00 12.54 C ATOM 600 CD1 TYR A 74 13.654 2.163 -1.973 1.00 20.11 C ATOM 601 CD2 TYR A 74 12.660 2.991 0.028 1.00 42.22 C ATOM 602 CE1 TYR A 74 14.055 3.441 -2.305 1.00 75.54 C ATOM 603 CE2 TYR A 74 13.055 4.271 -0.296 1.00 65.15 C ATOM 604 CZ TYR A 74 13.753 4.494 -1.465 1.00 60.01 C ATOM 605 OH TYR A 74 14.150 5.771 -1.793 1.00 62.52 O ATOM 0 H TYR A 74 14.113 -1.673 -1.368 1.00 71.43 H new ATOM 0 HA TYR A 74 14.248 0.288 0.825 1.00 33.54 H new ATOM 0 HB2 TYR A 74 12.132 0.012 -1.322 1.00 72.43 H new ATOM 0 HB3 TYR A 74 11.682 0.577 0.275 1.00 72.43 H new ATOM 0 HD1 TYR A 74 13.892 1.343 -2.634 1.00 20.11 H new ATOM 0 HD2 TYR A 74 12.115 2.821 0.945 1.00 42.22 H new ATOM 0 HE1 TYR A 74 14.603 3.617 -3.219 1.00 75.54 H new ATOM 0 HE2 TYR A 74 12.819 5.095 0.361 1.00 65.15 H new ATOM 0 HH TYR A 74 13.857 6.394 -1.096 1.00 62.52 H new ATOM 615 N LYS A 75 12.840 -1.128 2.346 1.00 22.34 N ATOM 616 CA LYS A 75 12.309 -2.081 3.331 1.00 22.45 C ATOM 617 C LYS A 75 11.037 -1.530 3.999 1.00 4.10 C ATOM 618 O LYS A 75 10.957 -0.339 4.304 1.00 52.41 O ATOM 619 CB LYS A 75 13.368 -2.353 4.411 1.00 63.31 C ATOM 620 CG LYS A 75 13.096 -3.594 5.260 1.00 53.11 C ATOM 621 CD LYS A 75 13.250 -4.881 4.451 1.00 51.42 C ATOM 622 CE LYS A 75 13.028 -6.122 5.309 1.00 55.22 C ATOM 623 NZ LYS A 75 13.275 -7.375 4.549 1.00 61.24 N ATOM 0 H LYS A 75 13.059 -0.211 2.734 1.00 22.34 H new ATOM 0 HA LYS A 75 12.060 -3.006 2.811 1.00 22.45 H new ATOM 0 HB2 LYS A 75 14.340 -2.462 3.931 1.00 63.31 H new ATOM 0 HB3 LYS A 75 13.432 -1.485 5.067 1.00 63.31 H new ATOM 0 HG2 LYS A 75 13.782 -3.613 6.106 1.00 53.11 H new ATOM 0 HG3 LYS A 75 12.087 -3.540 5.669 1.00 53.11 H new ATOM 0 HD2 LYS A 75 12.538 -4.878 3.626 1.00 51.42 H new ATOM 0 HD3 LYS A 75 14.247 -4.917 4.012 1.00 51.42 H new ATOM 0 HE2 LYS A 75 13.689 -6.087 6.175 1.00 55.22 H new ATOM 0 HE3 LYS A 75 12.006 -6.123 5.688 1.00 55.22 H new ATOM 0 HZ1 LYS A 75 13.113 -8.194 5.169 1.00 61.24 H new ATOM 0 HZ2 LYS A 75 12.627 -7.422 3.737 1.00 61.24 H new ATOM 0 HZ3 LYS A 75 14.258 -7.387 4.209 1.00 61.24 H new ATOM 637 N LEU A 76 10.056 -2.401 4.241 1.00 35.33 N ATOM 638 CA LEU A 76 8.787 -1.995 4.859 1.00 14.50 C ATOM 639 C LEU A 76 9.002 -1.331 6.230 1.00 44.44 C ATOM 640 O LEU A 76 9.359 -1.989 7.208 1.00 24.31 O ATOM 641 CB LEU A 76 7.861 -3.208 5.011 1.00 13.05 C ATOM 642 CG LEU A 76 6.459 -2.902 5.569 1.00 70.30 C ATOM 643 CD1 LEU A 76 5.648 -2.061 4.582 1.00 21.25 C ATOM 644 CD2 LEU A 76 5.732 -4.196 5.916 1.00 1.41 C ATOM 0 H LEU A 76 10.114 -3.395 4.019 1.00 35.33 H new ATOM 0 HA LEU A 76 8.324 -1.260 4.200 1.00 14.50 H new ATOM 0 HB2 LEU A 76 7.750 -3.683 4.036 1.00 13.05 H new ATOM 0 HB3 LEU A 76 8.344 -3.933 5.666 1.00 13.05 H new ATOM 0 HG LEU A 76 6.572 -2.319 6.483 1.00 70.30 H new ATOM 0 HD11 LEU A 76 4.662 -1.859 5.000 1.00 21.25 H new ATOM 0 HD12 LEU A 76 6.164 -1.119 4.397 1.00 21.25 H new ATOM 0 HD13 LEU A 76 5.539 -2.605 3.644 1.00 21.25 H new ATOM 0 HD21 LEU A 76 4.742 -3.963 6.309 1.00 1.41 H new ATOM 0 HD22 LEU A 76 5.632 -4.808 5.020 1.00 1.41 H new ATOM 0 HD23 LEU A 76 6.301 -4.743 6.667 1.00 1.41 H new ATOM 656 N ARG A 77 8.778 -0.023 6.284 1.00 75.51 N ATOM 657 CA ARG A 77 8.899 0.749 7.524 1.00 51.12 C ATOM 658 C ARG A 77 7.749 0.427 8.489 1.00 41.43 C ATOM 659 O ARG A 77 7.972 0.111 9.659 1.00 44.51 O ATOM 660 CB ARG A 77 8.893 2.253 7.210 1.00 22.55 C ATOM 661 CG ARG A 77 9.129 3.151 8.424 1.00 23.32 C ATOM 662 CD ARG A 77 8.936 4.627 8.082 1.00 63.20 C ATOM 663 NE ARG A 77 9.480 5.511 9.109 1.00 71.30 N ATOM 664 CZ ARG A 77 8.962 6.657 9.452 1.00 23.54 C ATOM 665 NH1 ARG A 77 7.819 7.038 8.980 1.00 74.52 N ATOM 666 NH2 ARG A 77 9.575 7.406 10.306 1.00 31.14 N ATOM 0 H ARG A 77 8.508 0.535 5.474 1.00 75.51 H new ATOM 0 HA ARG A 77 9.841 0.476 8.000 1.00 51.12 H new ATOM 0 HB2 ARG A 77 9.662 2.460 6.465 1.00 22.55 H new ATOM 0 HB3 ARG A 77 7.935 2.514 6.760 1.00 22.55 H new ATOM 0 HG2 ARG A 77 8.443 2.870 9.223 1.00 23.32 H new ATOM 0 HG3 ARG A 77 10.139 2.994 8.802 1.00 23.32 H new ATOM 0 HD2 ARG A 77 9.418 4.842 7.128 1.00 63.20 H new ATOM 0 HD3 ARG A 77 7.873 4.832 7.956 1.00 63.20 H new ATOM 0 HE ARG A 77 10.326 5.210 9.593 1.00 71.30 H new ATOM 0 HH11 ARG A 77 7.310 6.439 8.330 1.00 74.52 H new ATOM 0 HH12 ARG A 77 7.427 7.938 9.258 1.00 74.52 H new ATOM 0 HH21 ARG A 77 10.461 7.100 10.709 1.00 31.14 H new ATOM 0 HH22 ARG A 77 9.174 8.304 10.578 1.00 31.14 H new ATOM 680 N GLU A 78 6.517 0.511 7.985 1.00 53.00 N ATOM 681 CA GLU A 78 5.325 0.310 8.814 1.00 32.32 C ATOM 682 C GLU A 78 4.094 -0.039 7.965 1.00 4.34 C ATOM 683 O GLU A 78 4.051 0.226 6.759 1.00 21.20 O ATOM 684 CB GLU A 78 5.050 1.571 9.652 1.00 52.23 C ATOM 685 CG GLU A 78 4.792 2.824 8.817 1.00 11.53 C ATOM 686 CD GLU A 78 4.714 4.093 9.654 1.00 52.21 C ATOM 687 OE1 GLU A 78 3.638 4.370 10.227 1.00 44.54 O ATOM 688 OE2 GLU A 78 5.729 4.818 9.741 1.00 30.53 O ATOM 0 H GLU A 78 6.317 0.717 7.006 1.00 53.00 H new ATOM 0 HA GLU A 78 5.518 -0.533 9.477 1.00 32.32 H new ATOM 0 HB2 GLU A 78 4.187 1.389 10.292 1.00 52.23 H new ATOM 0 HB3 GLU A 78 5.901 1.752 10.308 1.00 52.23 H new ATOM 0 HG2 GLU A 78 5.586 2.931 8.078 1.00 11.53 H new ATOM 0 HG3 GLU A 78 3.859 2.701 8.266 1.00 11.53 H new ATOM 695 N ILE A 79 3.096 -0.635 8.610 1.00 35.11 N ATOM 696 CA ILE A 79 1.856 -1.042 7.941 1.00 72.24 C ATOM 697 C ILE A 79 0.726 -0.017 8.165 1.00 54.34 C ATOM 698 O ILE A 79 0.546 0.491 9.276 1.00 70.24 O ATOM 699 CB ILE A 79 1.411 -2.448 8.433 1.00 55.32 C ATOM 700 CG1 ILE A 79 2.314 -3.530 7.819 1.00 14.11 C ATOM 701 CG2 ILE A 79 -0.059 -2.725 8.108 1.00 71.33 C ATOM 702 CD1 ILE A 79 2.193 -3.648 6.312 1.00 63.31 C ATOM 0 H ILE A 79 3.119 -0.851 9.607 1.00 35.11 H new ATOM 0 HA ILE A 79 2.058 -1.086 6.871 1.00 72.24 H new ATOM 0 HB ILE A 79 1.512 -2.471 9.518 1.00 55.32 H new ATOM 0 HG12 ILE A 79 3.351 -3.312 8.075 1.00 14.11 H new ATOM 0 HG13 ILE A 79 2.070 -4.492 8.270 1.00 14.11 H new ATOM 0 HG21 ILE A 79 -0.331 -3.717 8.468 1.00 71.33 H new ATOM 0 HG22 ILE A 79 -0.686 -1.978 8.595 1.00 71.33 H new ATOM 0 HG23 ILE A 79 -0.208 -2.677 7.029 1.00 71.33 H new ATOM 0 HD11 ILE A 79 2.860 -4.432 5.954 1.00 63.31 H new ATOM 0 HD12 ILE A 79 1.165 -3.898 6.048 1.00 63.31 H new ATOM 0 HD13 ILE A 79 2.466 -2.699 5.850 1.00 63.31 H new ATOM 714 N PRO A 80 -0.034 0.311 7.098 1.00 31.12 N ATOM 715 CA PRO A 80 -1.181 1.232 7.181 1.00 3.31 C ATOM 716 C PRO A 80 -2.415 0.600 7.862 1.00 3.42 C ATOM 717 O PRO A 80 -2.612 -0.618 7.821 1.00 2.04 O ATOM 718 CB PRO A 80 -1.476 1.554 5.710 1.00 33.43 C ATOM 719 CG PRO A 80 -1.004 0.356 4.958 1.00 44.25 C ATOM 720 CD PRO A 80 0.184 -0.176 5.719 1.00 20.11 C ATOM 0 HA PRO A 80 -0.955 2.107 7.790 1.00 3.31 H new ATOM 0 HB2 PRO A 80 -2.540 1.729 5.549 1.00 33.43 H new ATOM 0 HB3 PRO A 80 -0.952 2.455 5.389 1.00 33.43 H new ATOM 0 HG2 PRO A 80 -1.791 -0.395 4.889 1.00 44.25 H new ATOM 0 HG3 PRO A 80 -0.726 0.621 3.938 1.00 44.25 H new ATOM 0 HD2 PRO A 80 0.228 -1.264 5.681 1.00 20.11 H new ATOM 0 HD3 PRO A 80 1.122 0.196 5.307 1.00 20.11 H new ATOM 728 N HIS A 81 -3.254 1.444 8.469 1.00 42.15 N ATOM 729 CA HIS A 81 -4.437 0.980 9.216 1.00 72.54 C ATOM 730 C HIS A 81 -5.423 0.191 8.332 1.00 14.34 C ATOM 731 O HIS A 81 -6.261 -0.556 8.835 1.00 64.14 O ATOM 732 CB HIS A 81 -5.165 2.179 9.852 1.00 31.21 C ATOM 733 CG HIS A 81 -5.872 3.074 8.871 1.00 73.34 C ATOM 734 ND1 HIS A 81 -5.283 4.177 8.286 1.00 42.44 N ATOM 735 CD2 HIS A 81 -7.135 3.026 8.375 1.00 71.43 C ATOM 736 CE1 HIS A 81 -6.148 4.764 7.484 1.00 34.03 C ATOM 737 NE2 HIS A 81 -7.276 4.086 7.517 1.00 51.00 N ATOM 0 H HIS A 81 -3.139 2.457 8.460 1.00 42.15 H new ATOM 0 HA HIS A 81 -4.077 0.304 9.992 1.00 72.54 H new ATOM 0 HB2 HIS A 81 -5.893 1.805 10.572 1.00 31.21 H new ATOM 0 HB3 HIS A 81 -4.441 2.773 10.409 1.00 31.21 H new ATOM 0 HD2 HIS A 81 -7.889 2.290 8.612 1.00 71.43 H new ATOM 0 HE1 HIS A 81 -5.963 5.652 6.898 1.00 34.03 H new ATOM 0 HE2 HIS A 81 -8.119 4.313 6.989 1.00 51.00 H new ATOM 746 N ASN A 82 -5.328 0.376 7.019 1.00 61.54 N ATOM 747 CA ASN A 82 -6.265 -0.241 6.071 1.00 14.42 C ATOM 748 C ASN A 82 -5.567 -1.237 5.128 1.00 63.32 C ATOM 749 O ASN A 82 -6.002 -1.428 3.997 1.00 63.23 O ATOM 750 CB ASN A 82 -6.968 0.859 5.261 1.00 62.24 C ATOM 751 CG ASN A 82 -5.993 1.785 4.550 1.00 31.14 C ATOM 752 OD1 ASN A 82 -4.871 1.993 4.999 1.00 60.21 O ATOM 753 ND2 ASN A 82 -6.413 2.353 3.439 1.00 14.14 N ATOM 0 H ASN A 82 -4.609 0.951 6.580 1.00 61.54 H new ATOM 0 HA ASN A 82 -6.999 -0.807 6.644 1.00 14.42 H new ATOM 0 HB2 ASN A 82 -7.625 0.397 4.524 1.00 62.24 H new ATOM 0 HB3 ASN A 82 -7.599 1.447 5.927 1.00 62.24 H new ATOM 0 HD21 ASN A 82 -5.799 2.986 2.926 1.00 14.14 H new ATOM 0 HD22 ASN A 82 -7.352 2.160 3.091 1.00 14.14 H new ATOM 760 N ALA A 83 -4.504 -1.886 5.609 1.00 72.15 N ATOM 761 CA ALA A 83 -3.753 -2.859 4.797 1.00 44.22 C ATOM 762 C ALA A 83 -4.663 -3.947 4.189 1.00 45.11 C ATOM 763 O ALA A 83 -4.532 -4.298 3.013 1.00 41.14 O ATOM 764 CB ALA A 83 -2.648 -3.499 5.634 1.00 62.41 C ATOM 0 H ALA A 83 -4.141 -1.759 6.554 1.00 72.15 H new ATOM 0 HA ALA A 83 -3.310 -2.312 3.965 1.00 44.22 H new ATOM 0 HB1 ALA A 83 -2.099 -4.217 5.024 1.00 62.41 H new ATOM 0 HB2 ALA A 83 -1.966 -2.726 5.988 1.00 62.41 H new ATOM 0 HB3 ALA A 83 -3.090 -4.012 6.489 1.00 62.41 H new ATOM 770 N THR A 84 -5.576 -4.488 5.000 1.00 43.12 N ATOM 771 CA THR A 84 -6.526 -5.513 4.533 1.00 14.30 C ATOM 772 C THR A 84 -7.918 -5.291 5.137 1.00 22.34 C ATOM 773 O THR A 84 -8.041 -5.022 6.333 1.00 54.51 O ATOM 774 CB THR A 84 -6.070 -6.954 4.898 1.00 61.23 C ATOM 775 OG1 THR A 84 -6.156 -7.179 6.318 1.00 71.25 O ATOM 776 CG2 THR A 84 -4.639 -7.220 4.441 1.00 42.14 C ATOM 0 H THR A 84 -5.681 -4.237 5.983 1.00 43.12 H new ATOM 0 HA THR A 84 -6.561 -5.414 3.448 1.00 14.30 H new ATOM 0 HB THR A 84 -6.742 -7.638 4.380 1.00 61.23 H new ATOM 0 HG1 THR A 84 -5.866 -8.092 6.523 1.00 71.25 H new ATOM 0 HG21 THR A 84 -4.353 -8.236 4.712 1.00 42.14 H new ATOM 0 HG22 THR A 84 -4.575 -7.102 3.359 1.00 42.14 H new ATOM 0 HG23 THR A 84 -3.965 -6.512 4.924 1.00 42.14 H new ATOM 784 N GLY A 85 -8.962 -5.418 4.322 1.00 4.13 N ATOM 785 CA GLY A 85 -10.326 -5.273 4.833 1.00 61.03 C ATOM 786 C GLY A 85 -11.408 -5.542 3.789 1.00 40.24 C ATOM 787 O GLY A 85 -11.207 -6.319 2.854 1.00 33.23 O ATOM 0 H GLY A 85 -8.895 -5.617 3.324 1.00 4.13 H new ATOM 0 HA2 GLY A 85 -10.465 -5.957 5.671 1.00 61.03 H new ATOM 0 HA3 GLY A 85 -10.453 -4.263 5.222 1.00 61.03 H new ATOM 791 N ASN A 86 -12.560 -4.895 3.956 1.00 60.21 N ATOM 792 CA ASN A 86 -13.698 -5.044 3.044 1.00 61.12 C ATOM 793 C ASN A 86 -14.127 -3.688 2.457 1.00 72.22 C ATOM 794 O ASN A 86 -14.448 -2.757 3.196 1.00 71.23 O ATOM 795 CB ASN A 86 -14.870 -5.706 3.783 1.00 23.20 C ATOM 796 CG ASN A 86 -15.006 -5.226 5.218 1.00 11.43 C ATOM 797 OD1 ASN A 86 -15.716 -4.143 5.419 1.00 63.34 O flip ATOM 798 ND2 ASN A 86 -14.455 -5.821 6.139 1.00 1.15 N flip ATOM 0 H ASN A 86 -12.733 -4.251 4.728 1.00 60.21 H new ATOM 0 HA ASN A 86 -13.392 -5.679 2.213 1.00 61.12 H new ATOM 0 HB2 ASN A 86 -15.796 -5.499 3.246 1.00 23.20 H new ATOM 0 HB3 ASN A 86 -14.733 -6.787 3.778 1.00 23.20 H new ATOM 0 HD21 ASN A 86 -13.909 -6.662 5.949 1.00 1.15 H new ATOM 0 HD22 ASN A 86 -14.543 -5.475 7.095 1.00 1.15 H new ATOM 805 N ILE A 87 -14.123 -3.582 1.124 1.00 60.41 N ATOM 806 CA ILE A 87 -14.487 -2.337 0.443 1.00 65.21 C ATOM 807 C ILE A 87 -15.903 -1.888 0.817 1.00 12.24 C ATOM 808 O ILE A 87 -16.892 -2.368 0.260 1.00 32.32 O ATOM 809 CB ILE A 87 -14.394 -2.466 -1.103 1.00 13.02 C ATOM 810 CG1 ILE A 87 -12.979 -2.881 -1.525 1.00 74.03 C ATOM 811 CG2 ILE A 87 -14.786 -1.149 -1.775 1.00 54.43 C ATOM 812 CD1 ILE A 87 -12.773 -2.930 -3.026 1.00 31.42 C ATOM 0 H ILE A 87 -13.871 -4.345 0.495 1.00 60.41 H new ATOM 0 HA ILE A 87 -13.767 -1.590 0.777 1.00 65.21 H new ATOM 0 HB ILE A 87 -15.091 -3.240 -1.425 1.00 13.02 H new ATOM 0 HG12 ILE A 87 -12.262 -2.183 -1.093 1.00 74.03 H new ATOM 0 HG13 ILE A 87 -12.759 -3.863 -1.106 1.00 74.03 H new ATOM 0 HG21 ILE A 87 -14.715 -1.258 -2.857 1.00 54.43 H new ATOM 0 HG22 ILE A 87 -15.810 -0.892 -1.502 1.00 54.43 H new ATOM 0 HG23 ILE A 87 -14.113 -0.358 -1.445 1.00 54.43 H new ATOM 0 HD11 ILE A 87 -11.748 -3.231 -3.243 1.00 31.42 H new ATOM 0 HD12 ILE A 87 -13.464 -3.650 -3.465 1.00 31.42 H new ATOM 0 HD13 ILE A 87 -12.959 -1.944 -3.451 1.00 31.42 H new ATOM 824 N THR A 88 -15.990 -0.992 1.789 1.00 32.12 N ATOM 825 CA THR A 88 -17.269 -0.407 2.195 1.00 33.11 C ATOM 826 C THR A 88 -17.410 1.032 1.672 1.00 62.30 C ATOM 827 O THR A 88 -18.411 1.708 1.917 1.00 31.02 O ATOM 828 CB THR A 88 -17.421 -0.424 3.733 1.00 60.14 C ATOM 829 OG1 THR A 88 -16.326 0.278 4.344 1.00 50.22 O ATOM 830 CG2 THR A 88 -17.464 -1.863 4.255 1.00 52.41 C ATOM 0 H THR A 88 -15.187 -0.650 2.317 1.00 32.12 H new ATOM 0 HA THR A 88 -18.061 -1.015 1.758 1.00 33.11 H new ATOM 0 HB THR A 88 -18.357 0.071 3.991 1.00 60.14 H new ATOM 0 HG1 THR A 88 -16.431 0.264 5.318 1.00 50.22 H new ATOM 0 HG21 THR A 88 -17.571 -1.854 5.340 1.00 52.41 H new ATOM 0 HG22 THR A 88 -18.311 -2.386 3.811 1.00 52.41 H new ATOM 0 HG23 THR A 88 -16.540 -2.375 3.986 1.00 52.41 H new ATOM 838 N ASP A 89 -16.391 1.487 0.943 1.00 11.14 N ATOM 839 CA ASP A 89 -16.406 2.803 0.304 1.00 11.14 C ATOM 840 C ASP A 89 -15.402 2.843 -0.860 1.00 3.21 C ATOM 841 O ASP A 89 -14.504 2.005 -0.945 1.00 42.54 O ATOM 842 CB ASP A 89 -16.085 3.901 1.331 1.00 61.10 C ATOM 843 CG ASP A 89 -16.247 5.300 0.758 1.00 41.53 C ATOM 844 OD1 ASP A 89 -17.230 5.531 0.019 1.00 64.30 O ATOM 845 OD2 ASP A 89 -15.394 6.166 1.031 1.00 24.21 O ATOM 0 H ASP A 89 -15.535 0.956 0.779 1.00 11.14 H new ATOM 0 HA ASP A 89 -17.404 2.985 -0.094 1.00 11.14 H new ATOM 0 HB2 ASP A 89 -16.739 3.788 2.195 1.00 61.10 H new ATOM 0 HB3 ASP A 89 -15.062 3.774 1.686 1.00 61.10 H new ATOM 850 N THR A 90 -15.557 3.817 -1.754 1.00 74.13 N ATOM 851 CA THR A 90 -14.686 3.931 -2.940 1.00 2.11 C ATOM 852 C THR A 90 -13.628 5.028 -2.780 1.00 40.05 C ATOM 853 O THR A 90 -13.848 6.034 -2.104 1.00 64.41 O ATOM 854 CB THR A 90 -15.496 4.204 -4.233 1.00 10.40 C ATOM 855 OG1 THR A 90 -14.605 4.365 -5.349 1.00 22.11 O ATOM 856 CG2 THR A 90 -16.381 5.444 -4.100 1.00 0.42 C ATOM 0 H THR A 90 -16.273 4.541 -1.688 1.00 74.13 H new ATOM 0 HA THR A 90 -14.186 2.966 -3.027 1.00 2.11 H new ATOM 0 HB THR A 90 -16.145 3.344 -4.399 1.00 10.40 H new ATOM 0 HG1 THR A 90 -15.126 4.535 -6.161 1.00 22.11 H new ATOM 0 HG21 THR A 90 -16.931 5.599 -5.028 1.00 0.42 H new ATOM 0 HG22 THR A 90 -17.085 5.302 -3.280 1.00 0.42 H new ATOM 0 HG23 THR A 90 -15.758 6.315 -3.897 1.00 0.42 H new ATOM 864 N GLY A 91 -12.476 4.827 -3.417 1.00 14.10 N ATOM 865 CA GLY A 91 -11.389 5.802 -3.349 1.00 22.13 C ATOM 866 C GLY A 91 -10.478 5.608 -2.142 1.00 32.33 C ATOM 867 O GLY A 91 -9.661 6.475 -1.827 1.00 74.23 O ATOM 0 H GLY A 91 -12.272 4.003 -3.983 1.00 14.10 H new ATOM 0 HA2 GLY A 91 -10.793 5.735 -4.259 1.00 22.13 H new ATOM 0 HA3 GLY A 91 -11.812 6.806 -3.318 1.00 22.13 H new ATOM 871 N ILE A 92 -10.617 4.471 -1.463 1.00 24.42 N ATOM 872 CA ILE A 92 -9.771 4.149 -0.310 1.00 55.31 C ATOM 873 C ILE A 92 -8.327 3.887 -0.758 1.00 31.21 C ATOM 874 O ILE A 92 -8.087 3.074 -1.651 1.00 33.13 O ATOM 875 CB ILE A 92 -10.298 2.903 0.450 1.00 31.30 C ATOM 876 CG1 ILE A 92 -11.751 3.124 0.909 1.00 74.53 C ATOM 877 CG2 ILE A 92 -9.395 2.575 1.643 1.00 65.25 C ATOM 878 CD1 ILE A 92 -12.385 1.907 1.555 1.00 34.31 C ATOM 0 H ILE A 92 -11.307 3.755 -1.690 1.00 24.42 H new ATOM 0 HA ILE A 92 -9.799 5.008 0.361 1.00 55.31 H new ATOM 0 HB ILE A 92 -10.281 2.053 -0.232 1.00 31.30 H new ATOM 0 HG12 ILE A 92 -11.776 3.953 1.617 1.00 74.53 H new ATOM 0 HG13 ILE A 92 -12.352 3.421 0.049 1.00 74.53 H new ATOM 0 HG21 ILE A 92 -9.782 1.698 2.162 1.00 65.25 H new ATOM 0 HG22 ILE A 92 -8.385 2.370 1.289 1.00 65.25 H new ATOM 0 HG23 ILE A 92 -9.375 3.423 2.328 1.00 65.25 H new ATOM 0 HD11 ILE A 92 -13.407 2.143 1.851 1.00 34.31 H new ATOM 0 HD12 ILE A 92 -12.394 1.081 0.844 1.00 34.31 H new ATOM 0 HD13 ILE A 92 -11.810 1.621 2.435 1.00 34.31 H new ATOM 890 N ILE A 93 -7.367 4.583 -0.154 1.00 70.12 N ATOM 891 CA ILE A 93 -5.959 4.413 -0.522 1.00 44.14 C ATOM 892 C ILE A 93 -5.137 3.774 0.609 1.00 55.43 C ATOM 893 O ILE A 93 -5.012 4.329 1.702 1.00 61.34 O ATOM 894 CB ILE A 93 -5.307 5.751 -0.950 1.00 60.51 C ATOM 895 CG1 ILE A 93 -6.055 6.334 -2.165 1.00 74.03 C ATOM 896 CG2 ILE A 93 -3.818 5.554 -1.258 1.00 43.34 C ATOM 897 CD1 ILE A 93 -5.359 7.509 -2.820 1.00 62.25 C ATOM 0 H ILE A 93 -7.533 5.265 0.586 1.00 70.12 H new ATOM 0 HA ILE A 93 -5.953 3.735 -1.376 1.00 44.14 H new ATOM 0 HB ILE A 93 -5.382 6.461 -0.126 1.00 60.51 H new ATOM 0 HG12 ILE A 93 -6.189 5.546 -2.907 1.00 74.03 H new ATOM 0 HG13 ILE A 93 -7.050 6.646 -1.849 1.00 74.03 H new ATOM 0 HG21 ILE A 93 -3.379 6.506 -1.557 1.00 43.34 H new ATOM 0 HG22 ILE A 93 -3.309 5.183 -0.369 1.00 43.34 H new ATOM 0 HG23 ILE A 93 -3.706 4.833 -2.068 1.00 43.34 H new ATOM 0 HD11 ILE A 93 -5.952 7.858 -3.665 1.00 62.25 H new ATOM 0 HD12 ILE A 93 -5.249 8.316 -2.096 1.00 62.25 H new ATOM 0 HD13 ILE A 93 -4.374 7.199 -3.171 1.00 62.25 H new ATOM 909 N VAL A 94 -4.600 2.590 0.328 1.00 2.44 N ATOM 910 CA VAL A 94 -3.710 1.882 1.250 1.00 24.52 C ATOM 911 C VAL A 94 -2.245 2.199 0.918 1.00 40.24 C ATOM 912 O VAL A 94 -1.741 1.805 -0.133 1.00 51.43 O ATOM 913 CB VAL A 94 -3.927 0.348 1.171 1.00 21.13 C ATOM 914 CG1 VAL A 94 -3.074 -0.385 2.207 1.00 32.11 C ATOM 915 CG2 VAL A 94 -5.404 0.000 1.337 1.00 30.22 C ATOM 0 H VAL A 94 -4.768 2.092 -0.546 1.00 2.44 H new ATOM 0 HA VAL A 94 -3.943 2.219 2.260 1.00 24.52 H new ATOM 0 HB VAL A 94 -3.609 0.016 0.183 1.00 21.13 H new ATOM 0 HG11 VAL A 94 -3.247 -1.458 2.128 1.00 32.11 H new ATOM 0 HG12 VAL A 94 -2.020 -0.173 2.026 1.00 32.11 H new ATOM 0 HG13 VAL A 94 -3.346 -0.047 3.207 1.00 32.11 H new ATOM 0 HG21 VAL A 94 -5.532 -1.081 1.278 1.00 30.22 H new ATOM 0 HG22 VAL A 94 -5.755 0.355 2.306 1.00 30.22 H new ATOM 0 HG23 VAL A 94 -5.981 0.477 0.545 1.00 30.22 H new ATOM 925 N ARG A 95 -1.570 2.922 1.804 1.00 30.43 N ATOM 926 CA ARG A 95 -0.182 3.339 1.562 1.00 21.30 C ATOM 927 C ARG A 95 0.823 2.586 2.444 1.00 25.25 C ATOM 928 O ARG A 95 0.866 2.769 3.660 1.00 43.05 O ATOM 929 CB ARG A 95 -0.030 4.861 1.752 1.00 23.41 C ATOM 930 CG ARG A 95 -0.132 5.647 0.449 1.00 70.12 C ATOM 931 CD ARG A 95 0.041 7.149 0.653 1.00 1.54 C ATOM 932 NE ARG A 95 0.032 7.868 -0.624 1.00 24.40 N ATOM 933 CZ ARG A 95 0.608 9.024 -0.822 1.00 1.05 C ATOM 934 NH1 ARG A 95 1.188 9.655 0.151 1.00 13.21 N ATOM 935 NH2 ARG A 95 0.587 9.565 -1.997 1.00 73.34 N ATOM 0 H ARG A 95 -1.954 3.234 2.696 1.00 30.43 H new ATOM 0 HA ARG A 95 0.047 3.084 0.527 1.00 21.30 H new ATOM 0 HB2 ARG A 95 -0.798 5.212 2.441 1.00 23.41 H new ATOM 0 HB3 ARG A 95 0.934 5.067 2.218 1.00 23.41 H new ATOM 0 HG2 ARG A 95 0.627 5.289 -0.247 1.00 70.12 H new ATOM 0 HG3 ARG A 95 -1.102 5.456 -0.011 1.00 70.12 H new ATOM 0 HD2 ARG A 95 -0.760 7.526 1.290 1.00 1.54 H new ATOM 0 HD3 ARG A 95 0.979 7.341 1.174 1.00 1.54 H new ATOM 0 HE ARG A 95 -0.456 7.438 -1.410 1.00 24.40 H new ATOM 0 HH11 ARG A 95 1.199 9.250 1.087 1.00 13.21 H new ATOM 0 HH12 ARG A 95 1.633 10.557 -0.020 1.00 13.21 H new ATOM 0 HH21 ARG A 95 0.121 9.089 -2.769 1.00 73.34 H new ATOM 0 HH22 ARG A 95 1.037 10.467 -2.151 1.00 73.34 H new ATOM 949 N TYR A 96 1.626 1.736 1.812 1.00 23.12 N ATOM 950 CA TYR A 96 2.719 1.042 2.496 1.00 65.12 C ATOM 951 C TYR A 96 3.963 1.934 2.550 1.00 3.32 C ATOM 952 O TYR A 96 4.418 2.443 1.526 1.00 75.14 O ATOM 953 CB TYR A 96 3.045 -0.277 1.786 1.00 31.02 C ATOM 954 CG TYR A 96 1.966 -1.330 1.933 1.00 4.11 C ATOM 955 CD1 TYR A 96 0.764 -1.228 1.243 1.00 34.35 C ATOM 956 CD2 TYR A 96 2.152 -2.424 2.766 1.00 71.24 C ATOM 957 CE1 TYR A 96 -0.218 -2.186 1.380 1.00 45.11 C ATOM 958 CE2 TYR A 96 1.176 -3.388 2.907 1.00 32.11 C ATOM 959 CZ TYR A 96 -0.008 -3.266 2.212 1.00 31.54 C ATOM 960 OH TYR A 96 -0.983 -4.224 2.348 1.00 63.11 O ATOM 0 H TYR A 96 1.542 1.508 0.821 1.00 23.12 H new ATOM 0 HA TYR A 96 2.402 0.819 3.515 1.00 65.12 H new ATOM 0 HB2 TYR A 96 3.205 -0.079 0.726 1.00 31.02 H new ATOM 0 HB3 TYR A 96 3.981 -0.671 2.182 1.00 31.02 H new ATOM 0 HD1 TYR A 96 0.596 -0.385 0.589 1.00 34.35 H new ATOM 0 HD2 TYR A 96 3.078 -2.522 3.314 1.00 71.24 H new ATOM 0 HE1 TYR A 96 -1.148 -2.091 0.838 1.00 45.11 H new ATOM 0 HE2 TYR A 96 1.338 -4.234 3.558 1.00 32.11 H new ATOM 0 HH TYR A 96 -0.676 -4.917 2.969 1.00 63.11 H new ATOM 970 N ILE A 97 4.499 2.124 3.751 1.00 54.52 N ATOM 971 CA ILE A 97 5.631 3.032 3.966 1.00 74.34 C ATOM 972 C ILE A 97 6.961 2.261 4.013 1.00 21.12 C ATOM 973 O ILE A 97 7.067 1.250 4.709 1.00 24.31 O ATOM 974 CB ILE A 97 5.446 3.816 5.292 1.00 32.33 C ATOM 975 CG1 ILE A 97 3.981 4.278 5.452 1.00 31.31 C ATOM 976 CG2 ILE A 97 6.402 5.009 5.357 1.00 42.44 C ATOM 977 CD1 ILE A 97 3.481 5.179 4.339 1.00 34.44 C ATOM 0 H ILE A 97 4.169 1.661 4.598 1.00 54.52 H new ATOM 0 HA ILE A 97 5.661 3.729 3.129 1.00 74.34 H new ATOM 0 HB ILE A 97 5.685 3.147 6.119 1.00 32.33 H new ATOM 0 HG12 ILE A 97 3.340 3.398 5.506 1.00 31.31 H new ATOM 0 HG13 ILE A 97 3.881 4.804 6.401 1.00 31.31 H new ATOM 0 HG21 ILE A 97 6.254 5.543 6.295 1.00 42.44 H new ATOM 0 HG22 ILE A 97 7.431 4.654 5.300 1.00 42.44 H new ATOM 0 HG23 ILE A 97 6.203 5.681 4.522 1.00 42.44 H new ATOM 0 HD11 ILE A 97 2.444 5.455 4.532 1.00 34.44 H new ATOM 0 HD12 ILE A 97 4.094 6.079 4.296 1.00 34.44 H new ATOM 0 HD13 ILE A 97 3.545 4.651 3.387 1.00 34.44 H new ATOM 989 N TYR A 98 7.975 2.734 3.275 1.00 54.44 N ATOM 990 CA TYR A 98 9.283 2.054 3.217 1.00 70.23 C ATOM 991 C TYR A 98 10.456 2.984 3.589 1.00 62.22 C ATOM 992 O TYR A 98 10.452 4.175 3.281 1.00 34.44 O ATOM 993 CB TYR A 98 9.540 1.488 1.810 1.00 54.52 C ATOM 994 CG TYR A 98 8.606 0.364 1.388 1.00 52.41 C ATOM 995 CD1 TYR A 98 7.284 0.615 1.035 1.00 41.21 C ATOM 996 CD2 TYR A 98 9.059 -0.949 1.333 1.00 31.55 C ATOM 997 CE1 TYR A 98 6.442 -0.413 0.644 1.00 74.44 C ATOM 998 CE2 TYR A 98 8.227 -1.978 0.941 1.00 65.21 C ATOM 999 CZ TYR A 98 6.920 -1.707 0.597 1.00 62.02 C ATOM 1000 OH TYR A 98 6.092 -2.736 0.205 1.00 54.10 O ATOM 0 H TYR A 98 7.918 3.582 2.711 1.00 54.44 H new ATOM 0 HA TYR A 98 9.236 1.249 3.951 1.00 70.23 H new ATOM 0 HB2 TYR A 98 9.457 2.300 1.087 1.00 54.52 H new ATOM 0 HB3 TYR A 98 10.566 1.124 1.763 1.00 54.52 H new ATOM 0 HD1 TYR A 98 6.908 1.627 1.066 1.00 41.21 H new ATOM 0 HD2 TYR A 98 10.082 -1.168 1.602 1.00 31.55 H new ATOM 0 HE1 TYR A 98 5.417 -0.203 0.377 1.00 74.44 H new ATOM 0 HE2 TYR A 98 8.598 -2.991 0.904 1.00 65.21 H new ATOM 0 HH TYR A 98 5.167 -2.524 0.451 1.00 54.10 H new ATOM 1010 N ASP A 99 11.458 2.415 4.258 1.00 35.13 N ATOM 1011 CA ASP A 99 12.753 3.082 4.462 1.00 73.43 C ATOM 1012 C ASP A 99 13.785 2.538 3.460 1.00 44.10 C ATOM 1013 O ASP A 99 13.762 1.357 3.118 1.00 22.54 O ATOM 1014 CB ASP A 99 13.251 2.868 5.902 1.00 40.35 C ATOM 1015 CG ASP A 99 12.972 4.060 6.801 1.00 51.40 C ATOM 1016 OD1 ASP A 99 13.700 5.070 6.696 1.00 52.15 O ATOM 1017 OD2 ASP A 99 12.042 3.994 7.623 1.00 55.22 O ATOM 0 H ASP A 99 11.401 1.485 4.673 1.00 35.13 H new ATOM 0 HA ASP A 99 12.624 4.152 4.297 1.00 73.43 H new ATOM 0 HB2 ASP A 99 12.772 1.983 6.320 1.00 40.35 H new ATOM 0 HB3 ASP A 99 14.323 2.673 5.886 1.00 40.35 H new ATOM 1022 N LYS A 100 14.689 3.388 2.986 1.00 52.30 N ATOM 1023 CA LYS A 100 15.664 2.971 1.973 1.00 13.10 C ATOM 1024 C LYS A 100 16.770 2.090 2.582 1.00 20.02 C ATOM 1025 O LYS A 100 17.474 2.504 3.505 1.00 34.14 O ATOM 1026 CB LYS A 100 16.270 4.198 1.281 1.00 60.22 C ATOM 1027 CG LYS A 100 16.990 3.871 -0.026 1.00 33.42 C ATOM 1028 CD LYS A 100 17.554 5.123 -0.690 1.00 52.40 C ATOM 1029 CE LYS A 100 18.251 4.811 -2.013 1.00 10.44 C ATOM 1030 NZ LYS A 100 18.985 5.995 -2.541 1.00 13.13 N ATOM 0 H LYS A 100 14.771 4.361 3.280 1.00 52.30 H new ATOM 0 HA LYS A 100 15.139 2.371 1.230 1.00 13.10 H new ATOM 0 HB2 LYS A 100 15.478 4.919 1.079 1.00 60.22 H new ATOM 0 HB3 LYS A 100 16.972 4.679 1.962 1.00 60.22 H new ATOM 0 HG2 LYS A 100 17.799 3.168 0.171 1.00 33.42 H new ATOM 0 HG3 LYS A 100 16.298 3.378 -0.709 1.00 33.42 H new ATOM 0 HD2 LYS A 100 16.747 5.834 -0.866 1.00 52.40 H new ATOM 0 HD3 LYS A 100 18.261 5.604 -0.014 1.00 52.40 H new ATOM 0 HE2 LYS A 100 18.947 3.984 -1.872 1.00 10.44 H new ATOM 0 HE3 LYS A 100 17.513 4.484 -2.745 1.00 10.44 H new ATOM 0 HZ1 LYS A 100 19.445 5.746 -3.440 1.00 13.13 H new ATOM 0 HZ2 LYS A 100 18.316 6.776 -2.699 1.00 13.13 H new ATOM 0 HZ3 LYS A 100 19.706 6.291 -1.853 1.00 13.13 H new ATOM 1044 N ILE A 101 16.910 0.873 2.060 1.00 0.50 N ATOM 1045 CA ILE A 101 17.909 -0.079 2.553 1.00 14.35 C ATOM 1046 C ILE A 101 19.333 0.352 2.175 1.00 30.34 C ATOM 1047 O ILE A 101 19.732 0.272 1.011 1.00 51.11 O ATOM 1048 CB ILE A 101 17.660 -1.505 1.997 1.00 71.22 C ATOM 1049 CG1 ILE A 101 16.253 -1.995 2.363 1.00 40.31 C ATOM 1050 CG2 ILE A 101 18.715 -2.478 2.520 1.00 25.44 C ATOM 1051 CD1 ILE A 101 15.922 -3.369 1.811 1.00 45.43 C ATOM 0 H ILE A 101 16.341 0.519 1.291 1.00 0.50 H new ATOM 0 HA ILE A 101 17.811 -0.091 3.638 1.00 14.35 H new ATOM 0 HB ILE A 101 17.736 -1.462 0.910 1.00 71.22 H new ATOM 0 HG12 ILE A 101 16.156 -2.017 3.449 1.00 40.31 H new ATOM 0 HG13 ILE A 101 15.520 -1.278 1.992 1.00 40.31 H new ATOM 0 HG21 ILE A 101 18.523 -3.473 2.119 1.00 25.44 H new ATOM 0 HG22 ILE A 101 19.704 -2.145 2.207 1.00 25.44 H new ATOM 0 HG23 ILE A 101 18.671 -2.511 3.609 1.00 25.44 H new ATOM 0 HD11 ILE A 101 14.912 -3.648 2.111 1.00 45.43 H new ATOM 0 HD12 ILE A 101 15.985 -3.349 0.723 1.00 45.43 H new ATOM 0 HD13 ILE A 101 16.631 -4.099 2.202 1.00 45.43 H new