USER MOD reduce.3.24.130724 H: found=0, std=0, add=498, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 483 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: B 8 LYS NZ :NH3+ 139:sc= 0.649 (180deg=0) USER MOD Set 1.2: B 36 GLN : amide:sc= -1.14 K(o=-0.5,f=-17!) USER MOD Set 2.1: B 9 CYS SG : rot 171:sc= 0.177 USER MOD Set 2.2: B 12 CYS SG : rot -41:sc= 0.637 USER MOD Set 2.3: B 14 GLN : amide:sc= -0.1 K(o=-3.7,f=-4.6) USER MOD Set 2.4: B 28 CYS SG : rot -122:sc= -3.26 USER MOD Set 2.5: B 29 CYS SG : rot 170:sc= -1.16! USER MOD Set 3.1: A 9 CYS SG : rot 82:sc= -0.219 USER MOD Set 3.2: A 12 CYS SG : rot -45:sc= 0.132 USER MOD Set 3.3: A 14 GLN : amide:sc= -4.39! C(o=-8.2!,f=-13!) USER MOD Set 3.4: A 28 CYS SG : rot 180:sc= -2.25 USER MOD Set 3.5: A 29 CYS SG : rot 144:sc= -1.43 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 134:sc= 0.83 (180deg=-0.647) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 MET CE :methyl 177:sc= -0.734 (180deg=-0.761) USER MOD Single : A 35 LYS NZ :NH3+ -129:sc= 0.972 (180deg=-0.0604) USER MOD Single : A 36 GLN : amide:sc= -0.962 K(o=-0.96,f=-0.091) USER MOD Single : B 1 ALA N :NH3+ -117:sc= 0.188 (180deg=0) USER MOD Single : B 2 ASN : amide:sc= -0.0183 X(o=-0.018,f=-0.0084) USER MOD Single : B 7 TYR OH : rot 30:sc= -1.66! USER MOD Single : B 17 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.11) USER MOD Single : B 25 THR OG1 : rot 180:sc= 0 USER MOD Single : B 33 MET CE :methyl 173:sc= -3.83! (180deg=-3.95!) USER MOD Single : B 35 LYS NZ :NH3+ -172:sc= -2.23! (180deg=-2.37!) USER MOD ----------------------------------------------------------------- ATOM 25 N GLU A 3 1.034 -4.351 -4.544 1.00 23.44 N ATOM 26 CA GLU A 3 1.653 -5.112 -5.617 1.00 74.31 C ATOM 27 C GLU A 3 1.586 -4.329 -6.929 1.00 5.10 C ATOM 28 O GLU A 3 0.646 -3.568 -7.155 1.00 61.35 O ATOM 29 CB GLU A 3 0.995 -6.485 -5.765 1.00 72.40 C ATOM 30 CG GLU A 3 1.112 -7.292 -4.469 1.00 52.13 C ATOM 31 CD GLU A 3 -0.131 -8.155 -4.246 1.00 30.10 C ATOM 32 OE1 GLU A 3 -1.254 -7.630 -4.222 1.00 50.02 O ATOM 33 OE2 GLU A 3 0.100 -9.416 -4.095 1.00 43.14 O ATOM 0 HA GLU A 3 2.701 -5.273 -5.365 1.00 74.31 H new ATOM 0 HB2 GLU A 3 -0.056 -6.362 -6.028 1.00 72.40 H new ATOM 0 HB3 GLU A 3 1.466 -7.032 -6.582 1.00 72.40 H new ATOM 0 HG2 GLU A 3 1.997 -7.927 -4.510 1.00 52.13 H new ATOM 0 HG3 GLU A 3 1.245 -6.615 -3.625 1.00 52.13 H new ATOM 40 N GLY A 4 2.596 -4.541 -7.760 1.00 11.11 N ATOM 41 CA GLY A 4 2.665 -3.864 -9.044 1.00 73.51 C ATOM 42 C GLY A 4 2.914 -2.366 -8.861 1.00 13.32 C ATOM 43 O GLY A 4 2.411 -1.550 -9.634 1.00 22.44 O ATOM 0 H GLY A 4 3.374 -5.173 -7.569 1.00 11.11 H new ATOM 0 HA2 GLY A 4 3.464 -4.298 -9.646 1.00 73.51 H new ATOM 0 HA3 GLY A 4 1.735 -4.018 -9.591 1.00 73.51 H new ATOM 47 N ASP A 5 3.689 -2.048 -7.834 1.00 50.14 N ATOM 48 CA ASP A 5 4.010 -0.662 -7.541 1.00 45.02 C ATOM 49 C ASP A 5 5.518 -0.449 -7.692 1.00 71.04 C ATOM 50 O ASP A 5 6.282 -1.412 -7.744 1.00 44.23 O ATOM 51 CB ASP A 5 3.624 -0.299 -6.106 1.00 21.11 C ATOM 52 CG ASP A 5 2.180 0.174 -5.925 1.00 30.51 C ATOM 53 OD1 ASP A 5 1.230 -0.498 -6.353 1.00 21.44 O ATOM 54 OD2 ASP A 5 2.048 1.298 -5.306 1.00 45.14 O ATOM 0 H ASP A 5 4.104 -2.726 -7.195 1.00 50.14 H new ATOM 0 HA ASP A 5 3.453 -0.033 -8.235 1.00 45.02 H new ATOM 0 HB2 ASP A 5 3.788 -1.169 -5.470 1.00 21.11 H new ATOM 0 HB3 ASP A 5 4.294 0.485 -5.753 1.00 21.11 H new ATOM 59 N VAL A 6 5.901 0.817 -7.760 1.00 41.32 N ATOM 60 CA VAL A 6 7.303 1.168 -7.906 1.00 1.12 C ATOM 61 C VAL A 6 7.673 2.218 -6.855 1.00 30.23 C ATOM 62 O VAL A 6 6.842 3.041 -6.476 1.00 5.03 O ATOM 63 CB VAL A 6 7.582 1.632 -9.337 1.00 22.42 C ATOM 64 CG1 VAL A 6 8.705 2.670 -9.369 1.00 34.11 C ATOM 65 CG2 VAL A 6 7.907 0.443 -10.244 1.00 25.13 C ATOM 0 H VAL A 6 5.264 1.613 -7.717 1.00 41.32 H new ATOM 0 HA VAL A 6 7.934 0.296 -7.733 1.00 1.12 H new ATOM 0 HB VAL A 6 6.678 2.107 -9.718 1.00 22.42 H new ATOM 0 HG11 VAL A 6 8.883 2.982 -10.398 1.00 34.11 H new ATOM 0 HG12 VAL A 6 8.418 3.535 -8.772 1.00 34.11 H new ATOM 0 HG13 VAL A 6 9.616 2.233 -8.960 1.00 34.11 H new ATOM 0 HG21 VAL A 6 8.101 0.799 -11.256 1.00 25.13 H new ATOM 0 HG22 VAL A 6 8.789 -0.073 -9.865 1.00 25.13 H new ATOM 0 HG23 VAL A 6 7.062 -0.246 -10.258 1.00 25.13 H new ATOM 75 N TYR A 7 8.921 2.154 -6.415 1.00 20.45 N ATOM 76 CA TYR A 7 9.411 3.087 -5.415 1.00 45.03 C ATOM 77 C TYR A 7 10.754 3.687 -5.837 1.00 71.42 C ATOM 78 O TYR A 7 11.686 2.956 -6.174 1.00 53.52 O ATOM 79 CB TYR A 7 9.610 2.271 -4.137 1.00 13.11 C ATOM 80 CG TYR A 7 8.412 2.305 -3.185 1.00 34.33 C ATOM 81 CD1 TYR A 7 8.302 3.313 -2.249 1.00 74.14 C ATOM 82 CD2 TYR A 7 7.441 1.327 -3.264 1.00 31.33 C ATOM 83 CE1 TYR A 7 7.174 3.344 -1.354 1.00 40.41 C ATOM 84 CE2 TYR A 7 6.313 1.358 -2.368 1.00 44.24 C ATOM 85 CZ TYR A 7 6.236 2.366 -1.457 1.00 71.35 C ATOM 86 OH TYR A 7 5.171 2.395 -0.612 1.00 53.41 O ATOM 0 H TYR A 7 9.608 1.470 -6.733 1.00 20.45 H new ATOM 0 HA TYR A 7 8.708 3.909 -5.280 1.00 45.03 H new ATOM 0 HB2 TYR A 7 9.817 1.236 -4.408 1.00 13.11 H new ATOM 0 HB3 TYR A 7 10.489 2.645 -3.612 1.00 13.11 H new ATOM 0 HD1 TYR A 7 9.061 4.078 -2.188 1.00 74.14 H new ATOM 0 HD2 TYR A 7 7.527 0.539 -3.997 1.00 31.33 H new ATOM 0 HE1 TYR A 7 7.076 4.127 -0.617 1.00 40.41 H new ATOM 0 HE2 TYR A 7 5.546 0.599 -2.418 1.00 44.24 H new ATOM 0 HH TYR A 7 4.582 1.635 -0.802 1.00 53.41 H new ATOM 96 N LYS A 8 10.813 5.010 -5.805 1.00 33.44 N ATOM 97 CA LYS A 8 12.026 5.716 -6.179 1.00 23.43 C ATOM 98 C LYS A 8 12.552 6.492 -4.971 1.00 23.14 C ATOM 99 O LYS A 8 11.780 7.116 -4.245 1.00 52.40 O ATOM 100 CB LYS A 8 11.780 6.588 -7.412 1.00 11.21 C ATOM 101 CG LYS A 8 12.722 7.794 -7.427 1.00 33.42 C ATOM 102 CD LYS A 8 14.160 7.362 -7.723 1.00 61.11 C ATOM 103 CE LYS A 8 14.865 8.383 -8.618 1.00 21.44 C ATOM 104 NZ LYS A 8 15.049 9.663 -7.898 1.00 74.25 N ATOM 0 H LYS A 8 10.039 5.612 -5.525 1.00 33.44 H new ATOM 0 HA LYS A 8 12.805 5.010 -6.468 1.00 23.43 H new ATOM 0 HB2 LYS A 8 11.927 5.996 -8.316 1.00 11.21 H new ATOM 0 HB3 LYS A 8 10.745 6.930 -7.419 1.00 11.21 H new ATOM 0 HG2 LYS A 8 12.391 8.509 -8.180 1.00 33.42 H new ATOM 0 HG3 LYS A 8 12.682 8.303 -6.464 1.00 33.42 H new ATOM 0 HD2 LYS A 8 14.710 7.251 -6.788 1.00 61.11 H new ATOM 0 HD3 LYS A 8 14.158 6.387 -8.209 1.00 61.11 H new ATOM 0 HE2 LYS A 8 15.833 7.993 -8.932 1.00 21.44 H new ATOM 0 HE3 LYS A 8 14.279 8.548 -9.522 1.00 21.44 H new ATOM 0 HZ1 LYS A 8 16.021 10.005 -8.041 1.00 74.25 H new ATOM 0 HZ2 LYS A 8 14.377 10.367 -8.264 1.00 74.25 H new ATOM 0 HZ3 LYS A 8 14.879 9.518 -6.882 1.00 74.25 H new ATOM 117 N CYS A 9 13.864 6.429 -4.792 1.00 50.03 N ATOM 118 CA CYS A 9 14.502 7.119 -3.685 1.00 25.21 C ATOM 119 C CYS A 9 14.704 8.583 -4.082 1.00 13.14 C ATOM 120 O CYS A 9 14.966 8.883 -5.246 1.00 52.40 O ATOM 121 CB CYS A 9 15.819 6.450 -3.285 1.00 21.20 C ATOM 122 SG CYS A 9 16.659 7.207 -1.844 1.00 2.31 S ATOM 0 H CYS A 9 14.502 5.910 -5.396 1.00 50.03 H new ATOM 0 HA CYS A 9 13.861 7.068 -2.805 1.00 25.21 H new ATOM 0 HB2 CYS A 9 15.625 5.400 -3.064 1.00 21.20 H new ATOM 0 HB3 CYS A 9 16.497 6.476 -4.138 1.00 21.20 H new ATOM 0 HG CYS A 9 16.129 6.755 -0.746 1.00 2.31 H new ATOM 127 N GLU A 10 14.574 9.455 -3.093 1.00 2.00 N ATOM 128 CA GLU A 10 14.739 10.880 -3.325 1.00 22.11 C ATOM 129 C GLU A 10 16.129 11.334 -2.874 1.00 33.43 C ATOM 130 O GLU A 10 16.295 12.459 -2.404 1.00 63.31 O ATOM 131 CB GLU A 10 13.644 11.680 -2.618 1.00 33.34 C ATOM 132 CG GLU A 10 12.282 11.446 -3.276 1.00 5.43 C ATOM 133 CD GLU A 10 11.763 12.728 -3.931 1.00 12.20 C ATOM 134 OE1 GLU A 10 12.256 12.983 -5.095 1.00 52.42 O ATOM 135 OE2 GLU A 10 10.931 13.433 -3.341 1.00 11.32 O ATOM 0 H GLU A 10 14.356 9.202 -2.129 1.00 2.00 H new ATOM 0 HA GLU A 10 14.647 11.068 -4.395 1.00 22.11 H new ATOM 0 HB2 GLU A 10 13.599 11.392 -1.568 1.00 33.34 H new ATOM 0 HB3 GLU A 10 13.888 12.742 -2.647 1.00 33.34 H new ATOM 0 HG2 GLU A 10 12.366 10.659 -4.025 1.00 5.43 H new ATOM 0 HG3 GLU A 10 11.568 11.100 -2.529 1.00 5.43 H new ATOM 142 N LEU A 11 17.090 10.436 -3.032 1.00 22.22 N ATOM 143 CA LEU A 11 18.459 10.731 -2.646 1.00 45.23 C ATOM 144 C LEU A 11 19.412 10.205 -3.722 1.00 12.20 C ATOM 145 O LEU A 11 20.019 10.986 -4.454 1.00 31.13 O ATOM 146 CB LEU A 11 18.752 10.186 -1.247 1.00 35.43 C ATOM 147 CG LEU A 11 18.862 11.227 -0.131 1.00 31.51 C ATOM 148 CD1 LEU A 11 17.933 10.881 1.034 1.00 44.31 C ATOM 149 CD2 LEU A 11 20.314 11.391 0.323 1.00 43.14 C ATOM 0 H LEU A 11 16.948 9.504 -3.422 1.00 22.22 H new ATOM 0 HA LEU A 11 18.612 11.808 -2.581 1.00 45.23 H new ATOM 0 HB2 LEU A 11 17.965 9.480 -0.982 1.00 35.43 H new ATOM 0 HB3 LEU A 11 19.685 9.624 -1.286 1.00 35.43 H new ATOM 0 HG LEU A 11 18.537 12.189 -0.527 1.00 31.51 H new ATOM 0 HD11 LEU A 11 18.030 11.636 1.814 1.00 44.31 H new ATOM 0 HD12 LEU A 11 16.902 10.854 0.682 1.00 44.31 H new ATOM 0 HD13 LEU A 11 18.204 9.906 1.438 1.00 44.31 H new ATOM 0 HD21 LEU A 11 20.365 12.136 1.117 1.00 43.14 H new ATOM 0 HD22 LEU A 11 20.689 10.438 0.696 1.00 43.14 H new ATOM 0 HD23 LEU A 11 20.924 11.716 -0.520 1.00 43.14 H new ATOM 161 N CYS A 12 19.512 8.885 -3.785 1.00 4.50 N ATOM 162 CA CYS A 12 20.381 8.246 -4.760 1.00 54.40 C ATOM 163 C CYS A 12 19.634 8.176 -6.094 1.00 63.52 C ATOM 164 O CYS A 12 20.160 8.590 -7.125 1.00 51.11 O ATOM 165 CB CYS A 12 20.839 6.865 -4.288 1.00 41.23 C ATOM 166 SG CYS A 12 19.485 5.704 -3.882 1.00 4.11 S ATOM 0 H CYS A 12 19.006 8.241 -3.177 1.00 4.50 H new ATOM 0 HA CYS A 12 21.290 8.835 -4.884 1.00 54.40 H new ATOM 0 HB2 CYS A 12 21.460 6.419 -5.065 1.00 41.23 H new ATOM 0 HB3 CYS A 12 21.469 6.988 -3.407 1.00 41.23 H new ATOM 0 HG CYS A 12 18.588 6.316 -3.167 1.00 4.11 H new ATOM 171 N GLY A 13 18.421 7.647 -6.030 1.00 11.23 N ATOM 172 CA GLY A 13 17.598 7.516 -7.220 1.00 11.13 C ATOM 173 C GLY A 13 17.357 6.045 -7.560 1.00 35.51 C ATOM 174 O GLY A 13 17.261 5.682 -8.731 1.00 54.43 O ATOM 0 H GLY A 13 17.988 7.304 -5.172 1.00 11.23 H new ATOM 0 HA2 GLY A 13 16.643 8.018 -7.063 1.00 11.13 H new ATOM 0 HA3 GLY A 13 18.085 8.012 -8.060 1.00 11.13 H new ATOM 178 N GLN A 14 17.266 5.235 -6.515 1.00 53.33 N ATOM 179 CA GLN A 14 17.037 3.811 -6.688 1.00 42.14 C ATOM 180 C GLN A 14 15.555 3.539 -6.957 1.00 2.52 C ATOM 181 O GLN A 14 14.690 4.035 -6.236 1.00 54.03 O ATOM 182 CB GLN A 14 17.527 3.024 -5.471 1.00 52.12 C ATOM 183 CG GLN A 14 17.469 1.518 -5.732 1.00 42.13 C ATOM 184 CD GLN A 14 17.446 0.735 -4.418 1.00 63.21 C ATOM 185 OE1 GLN A 14 16.874 -0.337 -4.314 1.00 33.42 O ATOM 186 NE2 GLN A 14 18.100 1.329 -3.423 1.00 71.53 N ATOM 0 H GLN A 14 17.347 5.539 -5.545 1.00 53.33 H new ATOM 0 HA GLN A 14 17.610 3.474 -7.552 1.00 42.14 H new ATOM 0 HB2 GLN A 14 18.550 3.316 -5.232 1.00 52.12 H new ATOM 0 HB3 GLN A 14 16.914 3.270 -4.604 1.00 52.12 H new ATOM 0 HG2 GLN A 14 16.580 1.280 -6.317 1.00 42.13 H new ATOM 0 HG3 GLN A 14 18.331 1.215 -6.325 1.00 42.13 H new ATOM 0 HE21 GLN A 14 18.558 2.227 -3.578 1.00 71.53 H new ATOM 0 HE22 GLN A 14 18.144 0.886 -2.505 1.00 71.53 H new ATOM 195 N VAL A 15 15.309 2.754 -7.994 1.00 75.22 N ATOM 196 CA VAL A 15 13.947 2.411 -8.366 1.00 14.14 C ATOM 197 C VAL A 15 13.740 0.904 -8.198 1.00 1.31 C ATOM 198 O VAL A 15 14.473 0.105 -8.779 1.00 10.42 O ATOM 199 CB VAL A 15 13.653 2.900 -9.786 1.00 35.45 C ATOM 200 CG1 VAL A 15 12.186 2.663 -10.154 1.00 54.14 C ATOM 201 CG2 VAL A 15 14.027 4.374 -9.946 1.00 51.31 C ATOM 0 H VAL A 15 16.030 2.345 -8.589 1.00 75.22 H new ATOM 0 HA VAL A 15 13.235 2.912 -7.710 1.00 14.14 H new ATOM 0 HB VAL A 15 14.269 2.322 -10.475 1.00 35.45 H new ATOM 0 HG11 VAL A 15 12.003 3.019 -11.168 1.00 54.14 H new ATOM 0 HG12 VAL A 15 11.965 1.597 -10.098 1.00 54.14 H new ATOM 0 HG13 VAL A 15 11.544 3.204 -9.458 1.00 54.14 H new ATOM 0 HG21 VAL A 15 13.808 4.696 -10.964 1.00 51.31 H new ATOM 0 HG22 VAL A 15 13.449 4.974 -9.243 1.00 51.31 H new ATOM 0 HG23 VAL A 15 15.090 4.503 -9.745 1.00 51.31 H new ATOM 211 N VAL A 16 12.739 0.561 -7.401 1.00 11.25 N ATOM 212 CA VAL A 16 12.427 -0.835 -7.149 1.00 4.31 C ATOM 213 C VAL A 16 10.930 -1.065 -7.360 1.00 72.33 C ATOM 214 O VAL A 16 10.108 -0.245 -6.953 1.00 4.15 O ATOM 215 CB VAL A 16 12.902 -1.233 -5.749 1.00 40.04 C ATOM 216 CG1 VAL A 16 14.245 -0.579 -5.420 1.00 70.22 C ATOM 217 CG2 VAL A 16 11.849 -0.887 -4.695 1.00 42.30 C ATOM 0 H VAL A 16 12.133 1.227 -6.921 1.00 11.25 H new ATOM 0 HA VAL A 16 12.957 -1.478 -7.852 1.00 4.31 H new ATOM 0 HB VAL A 16 13.045 -2.314 -5.737 1.00 40.04 H new ATOM 0 HG11 VAL A 16 14.560 -0.878 -4.420 1.00 70.22 H new ATOM 0 HG12 VAL A 16 14.993 -0.898 -6.146 1.00 70.22 H new ATOM 0 HG13 VAL A 16 14.141 0.505 -5.459 1.00 70.22 H new ATOM 0 HG21 VAL A 16 12.211 -1.180 -3.709 1.00 42.30 H new ATOM 0 HG22 VAL A 16 11.660 0.186 -4.708 1.00 42.30 H new ATOM 0 HG23 VAL A 16 10.925 -1.421 -4.915 1.00 42.30 H new ATOM 227 N LYS A 17 10.619 -2.185 -7.996 1.00 60.10 N ATOM 228 CA LYS A 17 9.235 -2.534 -8.267 1.00 53.41 C ATOM 229 C LYS A 17 8.784 -3.613 -7.281 1.00 32.14 C ATOM 230 O LYS A 17 9.261 -4.745 -7.332 1.00 65.11 O ATOM 231 CB LYS A 17 9.059 -2.928 -9.734 1.00 52.12 C ATOM 232 CG LYS A 17 7.599 -3.275 -10.037 1.00 45.52 C ATOM 233 CD LYS A 17 7.321 -4.756 -9.773 1.00 43.24 C ATOM 234 CE LYS A 17 5.913 -5.139 -10.229 1.00 35.33 C ATOM 235 NZ LYS A 17 5.925 -6.457 -10.903 1.00 72.12 N ATOM 0 H LYS A 17 11.303 -2.863 -8.332 1.00 60.10 H new ATOM 0 HA LYS A 17 8.587 -1.671 -8.114 1.00 53.41 H new ATOM 0 HB2 LYS A 17 9.383 -2.109 -10.376 1.00 52.12 H new ATOM 0 HB3 LYS A 17 9.695 -3.783 -9.964 1.00 52.12 H new ATOM 0 HG2 LYS A 17 6.941 -2.662 -9.421 1.00 45.52 H new ATOM 0 HG3 LYS A 17 7.374 -3.039 -11.077 1.00 45.52 H new ATOM 0 HD2 LYS A 17 8.056 -5.367 -10.298 1.00 43.24 H new ATOM 0 HD3 LYS A 17 7.433 -4.967 -8.709 1.00 43.24 H new ATOM 0 HE2 LYS A 17 5.242 -5.170 -9.370 1.00 35.33 H new ATOM 0 HE3 LYS A 17 5.526 -4.380 -10.909 1.00 35.33 H new ATOM 0 HZ1 LYS A 17 4.960 -6.701 -11.206 1.00 72.12 H new ATOM 0 HZ2 LYS A 17 6.549 -6.416 -11.734 1.00 72.12 H new ATOM 0 HZ3 LYS A 17 6.274 -7.181 -10.243 1.00 72.12 H new ATOM 248 N VAL A 18 7.867 -3.225 -6.406 1.00 42.34 N ATOM 249 CA VAL A 18 7.345 -4.145 -5.410 1.00 44.15 C ATOM 250 C VAL A 18 6.634 -5.302 -6.114 1.00 72.03 C ATOM 251 O VAL A 18 5.686 -5.085 -6.869 1.00 44.02 O ATOM 252 CB VAL A 18 6.443 -3.396 -4.427 1.00 73.12 C ATOM 253 CG1 VAL A 18 5.640 -4.373 -3.566 1.00 63.55 C ATOM 254 CG2 VAL A 18 7.257 -2.438 -3.555 1.00 73.33 C ATOM 0 H VAL A 18 7.472 -2.285 -6.367 1.00 42.34 H new ATOM 0 HA VAL A 18 8.157 -4.573 -4.822 1.00 44.15 H new ATOM 0 HB VAL A 18 5.737 -2.802 -5.007 1.00 73.12 H new ATOM 0 HG11 VAL A 18 5.007 -3.815 -2.876 1.00 63.55 H new ATOM 0 HG12 VAL A 18 5.016 -4.996 -4.208 1.00 63.55 H new ATOM 0 HG13 VAL A 18 6.324 -5.006 -3.000 1.00 63.55 H new ATOM 0 HG21 VAL A 18 6.591 -1.919 -2.866 1.00 73.33 H new ATOM 0 HG22 VAL A 18 7.998 -3.002 -2.988 1.00 73.33 H new ATOM 0 HG23 VAL A 18 7.763 -1.710 -4.189 1.00 73.33 H new ATOM 264 N LEU A 19 7.116 -6.506 -5.842 1.00 13.13 N ATOM 265 CA LEU A 19 6.537 -7.696 -6.440 1.00 20.41 C ATOM 266 C LEU A 19 5.430 -8.232 -5.529 1.00 61.11 C ATOM 267 O LEU A 19 4.409 -8.720 -6.010 1.00 34.52 O ATOM 268 CB LEU A 19 7.628 -8.723 -6.752 1.00 21.21 C ATOM 269 CG LEU A 19 8.343 -9.331 -5.543 1.00 74.24 C ATOM 270 CD1 LEU A 19 8.377 -10.857 -5.637 1.00 63.44 C ATOM 271 CD2 LEU A 19 9.742 -8.735 -5.377 1.00 14.14 C ATOM 0 H LEU A 19 7.901 -6.682 -5.215 1.00 13.13 H new ATOM 0 HA LEU A 19 6.074 -7.456 -7.397 1.00 20.41 H new ATOM 0 HB2 LEU A 19 7.183 -9.532 -7.330 1.00 21.21 H new ATOM 0 HB3 LEU A 19 8.374 -8.249 -7.390 1.00 21.21 H new ATOM 0 HG LEU A 19 7.777 -9.077 -4.647 1.00 74.24 H new ATOM 0 HD11 LEU A 19 8.890 -11.264 -4.766 1.00 63.44 H new ATOM 0 HD12 LEU A 19 7.358 -11.242 -5.670 1.00 63.44 H new ATOM 0 HD13 LEU A 19 8.907 -11.154 -6.542 1.00 63.44 H new ATOM 0 HD21 LEU A 19 10.228 -9.184 -4.511 1.00 14.14 H new ATOM 0 HD22 LEU A 19 10.332 -8.938 -6.271 1.00 14.14 H new ATOM 0 HD23 LEU A 19 9.664 -7.658 -5.231 1.00 14.14 H new ATOM 283 N GLU A 20 5.671 -8.123 -4.231 1.00 73.14 N ATOM 284 CA GLU A 20 4.707 -8.591 -3.250 1.00 24.13 C ATOM 285 C GLU A 20 4.794 -7.746 -1.977 1.00 61.42 C ATOM 286 O GLU A 20 5.808 -7.767 -1.281 1.00 21.41 O ATOM 287 CB GLU A 20 4.918 -10.074 -2.939 1.00 22.52 C ATOM 288 CG GLU A 20 6.380 -10.359 -2.588 1.00 73.40 C ATOM 289 CD GLU A 20 6.503 -11.625 -1.738 1.00 13.34 C ATOM 290 OE1 GLU A 20 6.113 -11.622 -0.561 1.00 51.30 O ATOM 291 OE2 GLU A 20 7.025 -12.639 -2.341 1.00 31.10 O ATOM 0 H GLU A 20 6.520 -7.718 -3.836 1.00 73.14 H new ATOM 0 HA GLU A 20 3.707 -8.480 -3.669 1.00 24.13 H new ATOM 0 HB2 GLU A 20 4.277 -10.370 -2.109 1.00 22.52 H new ATOM 0 HB3 GLU A 20 4.623 -10.675 -3.799 1.00 22.52 H new ATOM 0 HG2 GLU A 20 6.962 -10.473 -3.503 1.00 73.40 H new ATOM 0 HG3 GLU A 20 6.800 -9.511 -2.047 1.00 73.40 H new ATOM 298 N GLU A 21 3.716 -7.023 -1.710 1.00 44.31 N ATOM 299 CA GLU A 21 3.658 -6.172 -0.534 1.00 71.41 C ATOM 300 C GLU A 21 3.909 -6.997 0.730 1.00 72.21 C ATOM 301 O GLU A 21 3.638 -8.197 0.757 1.00 72.11 O ATOM 302 CB GLU A 21 2.316 -5.440 -0.453 1.00 24.01 C ATOM 303 CG GLU A 21 2.180 -4.691 0.874 1.00 1.20 C ATOM 304 CD GLU A 21 0.801 -4.038 0.997 1.00 70.54 C ATOM 305 OE1 GLU A 21 -0.203 -4.630 0.574 1.00 31.12 O ATOM 306 OE2 GLU A 21 0.796 -2.877 1.554 1.00 14.43 O ATOM 0 H GLU A 21 2.876 -7.009 -2.288 1.00 44.31 H new ATOM 0 HA GLU A 21 4.442 -5.419 -0.615 1.00 71.41 H new ATOM 0 HB2 GLU A 21 2.230 -4.737 -1.282 1.00 24.01 H new ATOM 0 HB3 GLU A 21 1.500 -6.156 -0.556 1.00 24.01 H new ATOM 0 HG2 GLU A 21 2.334 -5.382 1.703 1.00 1.20 H new ATOM 0 HG3 GLU A 21 2.955 -3.928 0.946 1.00 1.20 H new ATOM 313 N GLY A 22 4.424 -6.322 1.746 1.00 0.32 N ATOM 314 CA GLY A 22 4.715 -6.977 3.010 1.00 4.20 C ATOM 315 C GLY A 22 4.042 -6.247 4.174 1.00 52.03 C ATOM 316 O GLY A 22 3.205 -6.820 4.871 1.00 41.21 O ATOM 0 H GLY A 22 4.648 -5.327 1.720 1.00 0.32 H new ATOM 0 HA2 GLY A 22 4.370 -8.010 2.976 1.00 4.20 H new ATOM 0 HA3 GLY A 22 5.793 -7.006 3.169 1.00 4.20 H new ATOM 320 N GLY A 23 4.433 -4.993 4.349 1.00 11.35 N ATOM 321 CA GLY A 23 3.877 -4.179 5.417 1.00 4.21 C ATOM 322 C GLY A 23 4.971 -3.363 6.110 1.00 42.34 C ATOM 323 O GLY A 23 5.155 -3.468 7.321 1.00 24.21 O ATOM 0 H GLY A 23 5.127 -4.521 3.770 1.00 11.35 H new ATOM 0 HA2 GLY A 23 3.120 -3.508 5.011 1.00 4.21 H new ATOM 0 HA3 GLY A 23 3.379 -4.819 6.145 1.00 4.21 H new ATOM 327 N GLY A 24 5.666 -2.568 5.311 1.00 45.23 N ATOM 328 CA GLY A 24 6.738 -1.734 5.832 1.00 34.21 C ATOM 329 C GLY A 24 7.128 -0.650 4.825 1.00 33.04 C ATOM 330 O GLY A 24 6.432 -0.441 3.832 1.00 3.00 O ATOM 0 H GLY A 24 5.509 -2.483 4.307 1.00 45.23 H new ATOM 0 HA2 GLY A 24 6.422 -1.270 6.766 1.00 34.21 H new ATOM 0 HA3 GLY A 24 7.606 -2.352 6.061 1.00 34.21 H new ATOM 334 N THR A 25 8.238 0.012 5.117 1.00 72.51 N ATOM 335 CA THR A 25 8.729 1.069 4.251 1.00 73.12 C ATOM 336 C THR A 25 10.165 0.777 3.812 1.00 32.54 C ATOM 337 O THR A 25 10.864 -0.011 4.450 1.00 73.32 O ATOM 338 CB THR A 25 8.579 2.398 4.994 1.00 54.24 C ATOM 339 OG1 THR A 25 7.169 2.588 5.084 1.00 40.30 O ATOM 340 CG2 THR A 25 9.063 3.590 4.166 1.00 4.25 C ATOM 0 H THR A 25 8.811 -0.164 5.942 1.00 72.51 H new ATOM 0 HA THR A 25 8.147 1.127 3.331 1.00 73.12 H new ATOM 0 HB THR A 25 9.137 2.356 5.929 1.00 54.24 H new ATOM 0 HG1 THR A 25 6.981 3.427 5.554 1.00 40.30 H new ATOM 0 HG21 THR A 25 8.934 4.508 4.740 1.00 4.25 H new ATOM 0 HG22 THR A 25 10.117 3.459 3.922 1.00 4.25 H new ATOM 0 HG23 THR A 25 8.483 3.653 3.245 1.00 4.25 H new ATOM 348 N LEU A 26 10.564 1.427 2.730 1.00 55.22 N ATOM 349 CA LEU A 26 11.904 1.247 2.199 1.00 24.43 C ATOM 350 C LEU A 26 12.726 2.510 2.461 1.00 42.25 C ATOM 351 O LEU A 26 12.934 3.317 1.555 1.00 1.44 O ATOM 352 CB LEU A 26 11.848 0.843 0.725 1.00 21.42 C ATOM 353 CG LEU A 26 10.790 -0.199 0.355 1.00 53.25 C ATOM 354 CD1 LEU A 26 10.425 -0.106 -1.129 1.00 3.15 C ATOM 355 CD2 LEU A 26 11.244 -1.606 0.746 1.00 3.42 C ATOM 0 H LEU A 26 9.982 2.080 2.206 1.00 55.22 H new ATOM 0 HA LEU A 26 12.409 0.427 2.710 1.00 24.43 H new ATOM 0 HB2 LEU A 26 11.671 1.739 0.130 1.00 21.42 H new ATOM 0 HB3 LEU A 26 12.826 0.457 0.437 1.00 21.42 H new ATOM 0 HG LEU A 26 9.886 0.016 0.924 1.00 53.25 H new ATOM 0 HD11 LEU A 26 9.671 -0.857 -1.366 1.00 3.15 H new ATOM 0 HD12 LEU A 26 10.029 0.886 -1.345 1.00 3.15 H new ATOM 0 HD13 LEU A 26 11.315 -0.281 -1.734 1.00 3.15 H new ATOM 0 HD21 LEU A 26 10.473 -2.326 0.472 1.00 3.42 H new ATOM 0 HD22 LEU A 26 12.169 -1.848 0.223 1.00 3.42 H new ATOM 0 HD23 LEU A 26 11.413 -1.648 1.822 1.00 3.42 H new ATOM 367 N VAL A 27 13.170 2.644 3.701 1.00 2.13 N ATOM 368 CA VAL A 27 13.964 3.796 4.092 1.00 13.02 C ATOM 369 C VAL A 27 15.362 3.678 3.482 1.00 32.33 C ATOM 370 O VAL A 27 16.181 2.886 3.947 1.00 23.32 O ATOM 371 CB VAL A 27 13.985 3.924 5.617 1.00 64.34 C ATOM 372 CG1 VAL A 27 14.896 5.072 6.058 1.00 32.15 C ATOM 373 CG2 VAL A 27 12.571 4.101 6.172 1.00 11.13 C ATOM 0 H VAL A 27 12.995 1.973 4.449 1.00 2.13 H new ATOM 0 HA VAL A 27 13.519 4.714 3.708 1.00 13.02 H new ATOM 0 HB VAL A 27 14.391 2.999 6.026 1.00 64.34 H new ATOM 0 HG11 VAL A 27 14.893 5.141 7.146 1.00 32.15 H new ATOM 0 HG12 VAL A 27 15.912 4.885 5.709 1.00 32.15 H new ATOM 0 HG13 VAL A 27 14.533 6.008 5.634 1.00 32.15 H new ATOM 0 HG21 VAL A 27 12.615 4.189 7.258 1.00 11.13 H new ATOM 0 HG22 VAL A 27 12.126 5.003 5.752 1.00 11.13 H new ATOM 0 HG23 VAL A 27 11.964 3.237 5.903 1.00 11.13 H new ATOM 383 N CYS A 28 15.592 4.476 2.450 1.00 4.05 N ATOM 384 CA CYS A 28 16.878 4.471 1.773 1.00 61.14 C ATOM 385 C CYS A 28 17.478 5.875 1.868 1.00 14.03 C ATOM 386 O CYS A 28 16.775 6.867 1.682 1.00 51.34 O ATOM 387 CB CYS A 28 16.750 4.002 0.322 1.00 21.31 C ATOM 388 SG CYS A 28 18.341 3.724 -0.538 1.00 52.51 S ATOM 0 H CYS A 28 14.910 5.130 2.066 1.00 4.05 H new ATOM 0 HA CYS A 28 17.545 3.759 2.259 1.00 61.14 H new ATOM 0 HB2 CYS A 28 16.177 3.075 0.304 1.00 21.31 H new ATOM 0 HB3 CYS A 28 16.177 4.743 -0.235 1.00 21.31 H new ATOM 0 HG CYS A 28 18.113 3.328 -1.755 1.00 52.51 H new ATOM 393 N CYS A 29 18.770 5.914 2.158 1.00 73.30 N ATOM 394 CA CYS A 29 19.472 7.179 2.280 1.00 55.41 C ATOM 395 C CYS A 29 18.869 7.952 3.456 1.00 23.13 C ATOM 396 O CYS A 29 18.960 9.177 3.511 1.00 53.24 O ATOM 397 CB CYS A 29 19.416 7.986 0.981 1.00 73.52 C ATOM 398 SG CYS A 29 20.480 7.348 -0.364 1.00 3.11 S ATOM 0 H CYS A 29 19.349 5.089 2.312 1.00 73.30 H new ATOM 0 HA CYS A 29 20.529 6.993 2.471 1.00 55.41 H new ATOM 0 HB2 CYS A 29 18.385 8.011 0.629 1.00 73.52 H new ATOM 0 HB3 CYS A 29 19.704 9.015 1.196 1.00 73.52 H new ATOM 0 HG CYS A 29 19.883 7.517 -1.507 1.00 3.11 H new ATOM 403 N GLY A 30 18.268 7.202 4.368 1.00 3.50 N ATOM 404 CA GLY A 30 17.652 7.800 5.540 1.00 52.12 C ATOM 405 C GLY A 30 16.361 8.532 5.167 1.00 42.24 C ATOM 406 O GLY A 30 15.944 9.458 5.862 1.00 63.24 O ATOM 0 H GLY A 30 18.195 6.186 4.319 1.00 3.50 H new ATOM 0 HA2 GLY A 30 17.436 7.026 6.277 1.00 52.12 H new ATOM 0 HA3 GLY A 30 18.348 8.497 6.005 1.00 52.12 H new ATOM 410 N GLU A 31 15.763 8.090 4.070 1.00 43.25 N ATOM 411 CA GLU A 31 14.529 8.691 3.596 1.00 52.21 C ATOM 412 C GLU A 31 13.589 7.615 3.051 1.00 70.24 C ATOM 413 O GLU A 31 13.981 6.817 2.201 1.00 74.55 O ATOM 414 CB GLU A 31 14.810 9.761 2.538 1.00 63.22 C ATOM 415 CG GLU A 31 13.817 10.919 2.650 1.00 3.15 C ATOM 416 CD GLU A 31 13.434 11.449 1.268 1.00 50.22 C ATOM 417 OE1 GLU A 31 12.774 10.741 0.494 1.00 32.43 O ATOM 418 OE2 GLU A 31 13.845 12.644 1.008 1.00 25.35 O ATOM 0 H GLU A 31 16.111 7.322 3.496 1.00 43.25 H new ATOM 0 HA GLU A 31 14.040 9.180 4.438 1.00 52.21 H new ATOM 0 HB2 GLU A 31 15.826 10.136 2.657 1.00 63.22 H new ATOM 0 HB3 GLU A 31 14.748 9.319 1.544 1.00 63.22 H new ATOM 0 HG2 GLU A 31 12.922 10.586 3.176 1.00 3.15 H new ATOM 0 HG3 GLU A 31 14.255 11.722 3.243 1.00 3.15 H new ATOM 425 N ASP A 32 12.367 7.627 3.562 1.00 51.14 N ATOM 426 CA ASP A 32 11.368 6.662 3.137 1.00 30.11 C ATOM 427 C ASP A 32 11.114 6.823 1.638 1.00 51.35 C ATOM 428 O ASP A 32 10.548 7.826 1.204 1.00 20.23 O ATOM 429 CB ASP A 32 10.042 6.883 3.867 1.00 35.54 C ATOM 430 CG ASP A 32 8.797 6.434 3.099 1.00 63.10 C ATOM 431 OD1 ASP A 32 8.853 5.506 2.279 1.00 62.24 O ATOM 432 OD2 ASP A 32 7.720 7.090 3.375 1.00 63.12 O ATOM 0 H ASP A 32 12.046 8.290 4.267 1.00 51.14 H new ATOM 0 HA ASP A 32 11.744 5.665 3.367 1.00 30.11 H new ATOM 0 HB2 ASP A 32 10.075 6.351 4.818 1.00 35.54 H new ATOM 0 HB3 ASP A 32 9.945 7.944 4.098 1.00 35.54 H new ATOM 437 N MET A 33 11.544 5.821 0.885 1.00 23.32 N ATOM 438 CA MET A 33 11.371 5.840 -0.558 1.00 32.31 C ATOM 439 C MET A 33 9.943 6.241 -0.933 1.00 72.01 C ATOM 440 O MET A 33 8.993 5.900 -0.230 1.00 4.33 O ATOM 441 CB MET A 33 11.678 4.453 -1.127 1.00 11.43 C ATOM 442 CG MET A 33 12.321 4.559 -2.511 1.00 3.20 C ATOM 443 SD MET A 33 13.834 3.612 -2.554 1.00 73.35 S ATOM 444 CE MET A 33 13.224 2.087 -3.257 1.00 21.14 C ATOM 0 H MET A 33 12.012 4.990 1.247 1.00 23.32 H new ATOM 0 HA MET A 33 12.057 6.575 -0.978 1.00 32.31 H new ATOM 0 HB2 MET A 33 12.346 3.918 -0.452 1.00 11.43 H new ATOM 0 HB3 MET A 33 10.759 3.871 -1.193 1.00 11.43 H new ATOM 0 HG2 MET A 33 11.631 4.192 -3.271 1.00 3.20 H new ATOM 0 HG3 MET A 33 12.529 5.603 -2.746 1.00 3.20 H new ATOM 0 HE1 MET A 33 14.054 1.396 -3.404 1.00 21.14 H new ATOM 0 HE2 MET A 33 12.496 1.640 -2.580 1.00 21.14 H new ATOM 0 HE3 MET A 33 12.749 2.293 -4.216 1.00 21.14 H new ATOM 454 N VAL A 34 9.836 6.960 -2.041 1.00 20.54 N ATOM 455 CA VAL A 34 8.541 7.411 -2.518 1.00 14.43 C ATOM 456 C VAL A 34 8.013 6.423 -3.561 1.00 2.51 C ATOM 457 O VAL A 34 8.776 5.633 -4.114 1.00 72.02 O ATOM 458 CB VAL A 34 8.648 8.842 -3.050 1.00 73.12 C ATOM 459 CG1 VAL A 34 9.630 9.666 -2.214 1.00 61.43 C ATOM 460 CG2 VAL A 34 9.046 8.849 -4.527 1.00 75.41 C ATOM 0 H VAL A 34 10.626 7.241 -2.622 1.00 20.54 H new ATOM 0 HA VAL A 34 7.821 7.436 -1.700 1.00 14.43 H new ATOM 0 HB VAL A 34 7.665 9.305 -2.965 1.00 73.12 H new ATOM 0 HG11 VAL A 34 9.687 10.679 -2.613 1.00 61.43 H new ATOM 0 HG12 VAL A 34 9.286 9.703 -1.180 1.00 61.43 H new ATOM 0 HG13 VAL A 34 10.617 9.205 -2.252 1.00 61.43 H new ATOM 0 HG21 VAL A 34 9.115 9.878 -4.880 1.00 75.41 H new ATOM 0 HG22 VAL A 34 10.012 8.359 -4.646 1.00 75.41 H new ATOM 0 HG23 VAL A 34 8.295 8.315 -5.109 1.00 75.41 H new ATOM 470 N LYS A 35 6.712 6.501 -3.798 1.00 72.22 N ATOM 471 CA LYS A 35 6.074 5.624 -4.765 1.00 61.01 C ATOM 472 C LYS A 35 5.764 6.414 -6.038 1.00 71.01 C ATOM 473 O LYS A 35 5.453 7.603 -5.974 1.00 40.12 O ATOM 474 CB LYS A 35 4.849 4.947 -4.147 1.00 74.41 C ATOM 475 CG LYS A 35 3.611 5.838 -4.268 1.00 15.33 C ATOM 476 CD LYS A 35 2.967 5.698 -5.649 1.00 12.34 C ATOM 477 CE LYS A 35 1.714 4.823 -5.583 1.00 15.41 C ATOM 478 NZ LYS A 35 1.736 3.805 -6.658 1.00 13.25 N ATOM 0 H LYS A 35 6.082 7.158 -3.337 1.00 72.22 H new ATOM 0 HA LYS A 35 6.748 4.815 -5.048 1.00 61.01 H new ATOM 0 HB2 LYS A 35 4.666 3.994 -4.644 1.00 74.41 H new ATOM 0 HB3 LYS A 35 5.042 4.727 -3.097 1.00 74.41 H new ATOM 0 HG2 LYS A 35 2.889 5.569 -3.497 1.00 15.33 H new ATOM 0 HG3 LYS A 35 3.889 6.878 -4.096 1.00 15.33 H new ATOM 0 HD2 LYS A 35 2.707 6.684 -6.034 1.00 12.34 H new ATOM 0 HD3 LYS A 35 3.683 5.262 -6.346 1.00 12.34 H new ATOM 0 HE2 LYS A 35 1.656 4.333 -4.611 1.00 15.41 H new ATOM 0 HE3 LYS A 35 0.824 5.444 -5.680 1.00 15.41 H new ATOM 0 HZ1 LYS A 35 0.836 3.831 -7.179 1.00 13.25 H new ATOM 0 HZ2 LYS A 35 2.520 4.006 -7.311 1.00 13.25 H new ATOM 0 HZ3 LYS A 35 1.867 2.862 -6.240 1.00 13.25 H new ATOM 491 N GLN A 36 5.858 5.722 -7.164 1.00 33.12 N ATOM 492 CA GLN A 36 5.591 6.345 -8.449 1.00 63.21 C ATOM 493 C GLN A 36 4.227 5.901 -8.981 1.00 65.30 C ATOM 494 O GLN A 36 3.500 6.695 -9.575 1.00 44.13 O ATOM 495 CB GLN A 36 6.701 6.027 -9.453 1.00 40.04 C ATOM 496 CG GLN A 36 8.082 6.240 -8.830 1.00 3.12 C ATOM 497 CD GLN A 36 8.440 7.728 -8.786 1.00 13.44 C ATOM 498 OE1 GLN A 36 8.916 8.307 -9.748 1.00 54.41 O ATOM 499 NE2 GLN A 36 8.185 8.311 -7.618 1.00 73.04 N ATOM 0 H GLN A 36 6.115 4.736 -7.213 1.00 33.12 H new ATOM 0 HA GLN A 36 5.570 7.426 -8.310 1.00 63.21 H new ATOM 0 HB2 GLN A 36 6.606 4.995 -9.791 1.00 40.04 H new ATOM 0 HB3 GLN A 36 6.593 6.662 -10.333 1.00 40.04 H new ATOM 0 HG2 GLN A 36 8.097 5.829 -7.821 1.00 3.12 H new ATOM 0 HG3 GLN A 36 8.832 5.699 -9.406 1.00 3.12 H new ATOM 0 HE21 GLN A 36 7.786 7.767 -6.853 1.00 73.04 H new ATOM 0 HE22 GLN A 36 8.389 9.302 -7.487 1.00 73.04 H new ATOM 509 N ALA B 1 23.908 -3.336 -4.204 1.00 0.00 N ATOM 510 CA ALA B 1 22.978 -4.209 -4.934 1.00 42.14 C ATOM 511 C ALA B 1 23.162 -3.935 -6.428 1.00 74.34 C ATOM 512 O ALA B 1 23.788 -2.947 -6.809 1.00 64.41 O ATOM 513 CB ALA B 1 21.561 -3.890 -4.454 1.00 53.15 C ATOM 0 H1 ALA B 1 24.595 -3.918 -3.684 1.00 0.00 H new ATOM 0 H2 ALA B 1 24.412 -2.725 -4.878 1.00 0.00 H new ATOM 0 H3 ALA B 1 23.376 -2.746 -3.533 1.00 0.00 H new ATOM 0 HA ALA B 1 23.165 -5.268 -4.755 1.00 42.14 H new ATOM 0 HB1 ALA B 1 20.847 -4.524 -4.980 1.00 53.15 H new ATOM 0 HB2 ALA B 1 21.490 -4.075 -3.382 1.00 53.15 H new ATOM 0 HB3 ALA B 1 21.335 -2.843 -4.658 1.00 53.15 H new ATOM 519 N ASN B 2 22.606 -4.828 -7.234 1.00 63.31 N ATOM 520 CA ASN B 2 22.702 -4.695 -8.679 1.00 0.25 C ATOM 521 C ASN B 2 21.310 -4.843 -9.293 1.00 74.42 C ATOM 522 O ASN B 2 20.481 -5.601 -8.787 1.00 44.55 O ATOM 523 CB ASN B 2 23.601 -5.781 -9.273 1.00 60.43 C ATOM 524 CG ASN B 2 24.935 -5.858 -8.528 1.00 33.22 C ATOM 525 OD1 ASN B 2 25.716 -4.921 -8.503 1.00 11.14 O ATOM 526 ND2 ASN B 2 25.152 -7.023 -7.925 1.00 35.10 N ATOM 0 H ASN B 2 22.088 -5.646 -6.914 1.00 63.31 H new ATOM 0 HA ASN B 2 23.126 -3.716 -8.901 1.00 0.25 H new ATOM 0 HB2 ASN B 2 23.095 -6.745 -9.221 1.00 60.43 H new ATOM 0 HB3 ASN B 2 23.781 -5.572 -10.328 1.00 60.43 H new ATOM 0 HD21 ASN B 2 26.014 -7.174 -7.402 1.00 35.10 H new ATOM 0 HD22 ASN B 2 24.456 -7.766 -7.986 1.00 35.10 H new ATOM 533 N GLU B 3 21.094 -4.111 -10.376 1.00 12.43 N ATOM 534 CA GLU B 3 19.815 -4.152 -11.065 1.00 2.30 C ATOM 535 C GLU B 3 19.344 -5.599 -11.221 1.00 74.45 C ATOM 536 O GLU B 3 20.158 -6.518 -11.284 1.00 71.13 O ATOM 537 CB GLU B 3 19.902 -3.453 -12.423 1.00 0.10 C ATOM 538 CG GLU B 3 20.284 -1.980 -12.259 1.00 71.30 C ATOM 539 CD GLU B 3 21.238 -1.534 -13.369 1.00 22.42 C ATOM 540 OE1 GLU B 3 21.860 -2.380 -14.029 1.00 24.23 O ATOM 541 OE2 GLU B 3 21.320 -0.258 -13.537 1.00 21.23 O ATOM 0 H GLU B 3 21.783 -3.486 -10.794 1.00 12.43 H new ATOM 0 HA GLU B 3 19.082 -3.615 -10.464 1.00 2.30 H new ATOM 0 HB2 GLU B 3 20.640 -3.956 -13.048 1.00 0.10 H new ATOM 0 HB3 GLU B 3 18.944 -3.529 -12.937 1.00 0.10 H new ATOM 0 HG2 GLU B 3 19.385 -1.363 -12.277 1.00 71.30 H new ATOM 0 HG3 GLU B 3 20.755 -1.829 -11.288 1.00 71.30 H new ATOM 548 N GLY B 4 18.029 -5.756 -11.281 1.00 63.32 N ATOM 549 CA GLY B 4 17.439 -7.076 -11.429 1.00 53.42 C ATOM 550 C GLY B 4 17.624 -7.905 -10.156 1.00 43.05 C ATOM 551 O GLY B 4 17.740 -9.128 -10.220 1.00 50.41 O ATOM 0 H GLY B 4 17.356 -4.991 -11.230 1.00 63.32 H new ATOM 0 HA2 GLY B 4 16.377 -6.980 -11.654 1.00 53.42 H new ATOM 0 HA3 GLY B 4 17.898 -7.591 -12.273 1.00 53.42 H new ATOM 555 N ASP B 5 17.645 -7.206 -9.031 1.00 74.21 N ATOM 556 CA ASP B 5 17.814 -7.864 -7.746 1.00 54.50 C ATOM 557 C ASP B 5 16.459 -7.948 -7.040 1.00 5.21 C ATOM 558 O ASP B 5 15.467 -7.406 -7.525 1.00 60.21 O ATOM 559 CB ASP B 5 18.767 -7.075 -6.845 1.00 44.23 C ATOM 560 CG ASP B 5 20.219 -7.559 -6.860 1.00 51.32 C ATOM 561 OD1 ASP B 5 20.681 -7.860 -8.026 1.00 71.24 O ATOM 562 OD2 ASP B 5 20.874 -7.644 -5.811 1.00 24.21 O ATOM 0 H ASP B 5 17.548 -6.192 -8.982 1.00 74.21 H new ATOM 0 HA ASP B 5 18.226 -8.857 -7.926 1.00 54.50 H new ATOM 0 HB2 ASP B 5 18.745 -6.028 -7.147 1.00 44.23 H new ATOM 0 HB3 ASP B 5 18.395 -7.119 -5.821 1.00 44.23 H new ATOM 567 N VAL B 6 16.461 -8.633 -5.905 1.00 42.24 N ATOM 568 CA VAL B 6 15.245 -8.796 -5.128 1.00 73.41 C ATOM 569 C VAL B 6 15.570 -8.641 -3.641 1.00 54.51 C ATOM 570 O VAL B 6 16.527 -9.234 -3.147 1.00 21.10 O ATOM 571 CB VAL B 6 14.588 -10.138 -5.459 1.00 13.32 C ATOM 572 CG1 VAL B 6 13.667 -10.593 -4.324 1.00 70.14 C ATOM 573 CG2 VAL B 6 13.828 -10.064 -6.785 1.00 22.13 C ATOM 0 H VAL B 6 17.286 -9.081 -5.506 1.00 42.24 H new ATOM 0 HA VAL B 6 14.521 -8.022 -5.385 1.00 73.41 H new ATOM 0 HB VAL B 6 15.379 -10.880 -5.567 1.00 13.32 H new ATOM 0 HG11 VAL B 6 13.213 -11.549 -4.585 1.00 70.14 H new ATOM 0 HG12 VAL B 6 14.247 -10.705 -3.408 1.00 70.14 H new ATOM 0 HG13 VAL B 6 12.885 -9.850 -4.170 1.00 70.14 H new ATOM 0 HG21 VAL B 6 13.371 -11.031 -6.997 1.00 22.13 H new ATOM 0 HG22 VAL B 6 13.051 -9.302 -6.717 1.00 22.13 H new ATOM 0 HG23 VAL B 6 14.520 -9.807 -7.587 1.00 22.13 H new ATOM 583 N TYR B 7 14.755 -7.840 -2.970 1.00 21.10 N ATOM 584 CA TYR B 7 14.944 -7.599 -1.551 1.00 2.34 C ATOM 585 C TYR B 7 13.681 -7.947 -0.761 1.00 34.20 C ATOM 586 O TYR B 7 12.616 -7.382 -1.007 1.00 73.32 O ATOM 587 CB TYR B 7 15.222 -6.101 -1.410 1.00 22.21 C ATOM 588 CG TYR B 7 16.708 -5.737 -1.439 1.00 20.52 C ATOM 589 CD1 TYR B 7 17.497 -5.972 -0.331 1.00 1.41 C ATOM 590 CD2 TYR B 7 17.260 -5.178 -2.572 1.00 53.52 C ATOM 591 CE1 TYR B 7 18.895 -5.630 -0.358 1.00 23.13 C ATOM 592 CE2 TYR B 7 18.658 -4.836 -2.600 1.00 4.33 C ATOM 593 CZ TYR B 7 19.407 -5.079 -1.491 1.00 31.15 C ATOM 594 OH TYR B 7 20.729 -4.756 -1.516 1.00 73.11 O ATOM 0 H TYR B 7 13.962 -7.350 -3.384 1.00 21.10 H new ATOM 0 HA TYR B 7 15.757 -8.214 -1.164 1.00 2.34 H new ATOM 0 HB2 TYR B 7 14.713 -5.570 -2.215 1.00 22.21 H new ATOM 0 HB3 TYR B 7 14.791 -5.749 -0.473 1.00 22.21 H new ATOM 0 HD1 TYR B 7 17.066 -6.412 0.556 1.00 1.41 H new ATOM 0 HD2 TYR B 7 16.643 -4.996 -3.440 1.00 53.52 H new ATOM 0 HE1 TYR B 7 19.523 -5.807 0.502 1.00 23.13 H new ATOM 0 HE2 TYR B 7 19.102 -4.397 -3.481 1.00 4.33 H new ATOM 0 HH TYR B 7 21.226 -5.365 -0.931 1.00 73.11 H new ATOM 604 N LYS B 8 13.839 -8.875 0.170 1.00 24.42 N ATOM 605 CA LYS B 8 12.724 -9.306 0.996 1.00 64.45 C ATOM 606 C LYS B 8 12.996 -8.921 2.452 1.00 52.14 C ATOM 607 O LYS B 8 14.095 -9.136 2.960 1.00 34.53 O ATOM 608 CB LYS B 8 12.452 -10.798 0.795 1.00 64.43 C ATOM 609 CG LYS B 8 11.362 -11.291 1.747 1.00 14.15 C ATOM 610 CD LYS B 8 11.965 -12.081 2.911 1.00 4.32 C ATOM 611 CE LYS B 8 11.873 -13.586 2.659 1.00 75.35 C ATOM 612 NZ LYS B 8 13.180 -14.118 2.212 1.00 60.25 N ATOM 0 H LYS B 8 14.724 -9.341 0.371 1.00 24.42 H new ATOM 0 HA LYS B 8 11.808 -8.796 0.696 1.00 64.45 H new ATOM 0 HB2 LYS B 8 12.149 -10.980 -0.236 1.00 64.43 H new ATOM 0 HB3 LYS B 8 13.369 -11.364 0.962 1.00 64.43 H new ATOM 0 HG2 LYS B 8 10.800 -10.441 2.133 1.00 14.15 H new ATOM 0 HG3 LYS B 8 10.657 -11.919 1.203 1.00 14.15 H new ATOM 0 HD2 LYS B 8 13.008 -11.795 3.048 1.00 4.32 H new ATOM 0 HD3 LYS B 8 11.442 -11.831 3.834 1.00 4.32 H new ATOM 0 HE2 LYS B 8 11.559 -14.095 3.571 1.00 75.35 H new ATOM 0 HE3 LYS B 8 11.114 -13.788 1.904 1.00 75.35 H new ATOM 0 HZ1 LYS B 8 13.358 -15.033 2.672 1.00 60.25 H new ATOM 0 HZ2 LYS B 8 13.168 -14.246 1.180 1.00 60.25 H new ATOM 0 HZ3 LYS B 8 13.933 -13.449 2.469 1.00 60.25 H new ATOM 625 N CYS B 9 11.974 -8.359 3.082 1.00 42.14 N ATOM 626 CA CYS B 9 12.089 -7.942 4.469 1.00 24.42 C ATOM 627 C CYS B 9 11.969 -9.184 5.355 1.00 23.12 C ATOM 628 O CYS B 9 11.166 -10.074 5.079 1.00 51.24 O ATOM 629 CB CYS B 9 11.046 -6.882 4.829 1.00 64.43 C ATOM 630 SG CYS B 9 11.156 -6.248 6.544 1.00 41.30 S ATOM 0 H CYS B 9 11.063 -8.183 2.657 1.00 42.14 H new ATOM 0 HA CYS B 9 13.059 -7.473 4.631 1.00 24.42 H new ATOM 0 HB2 CYS B 9 11.147 -6.044 4.140 1.00 64.43 H new ATOM 0 HB3 CYS B 9 10.052 -7.303 4.675 1.00 64.43 H new ATOM 0 HG CYS B 9 10.361 -5.229 6.682 1.00 41.30 H new ATOM 635 N GLU B 10 12.781 -9.205 6.402 1.00 22.11 N ATOM 636 CA GLU B 10 12.777 -10.323 7.330 1.00 14.04 C ATOM 637 C GLU B 10 11.796 -10.058 8.474 1.00 31.34 C ATOM 638 O GLU B 10 12.017 -10.500 9.602 1.00 62.15 O ATOM 639 CB GLU B 10 14.183 -10.596 7.866 1.00 61.43 C ATOM 640 CG GLU B 10 14.939 -11.564 6.953 1.00 60.14 C ATOM 641 CD GLU B 10 15.148 -12.915 7.639 1.00 42.11 C ATOM 642 OE1 GLU B 10 15.045 -13.007 8.871 1.00 33.33 O ATOM 643 OE2 GLU B 10 15.426 -13.892 6.845 1.00 63.40 O ATOM 0 H GLU B 10 13.446 -8.465 6.628 1.00 22.11 H new ATOM 0 HA GLU B 10 12.449 -11.214 6.794 1.00 14.04 H new ATOM 0 HB2 GLU B 10 14.734 -9.659 7.945 1.00 61.43 H new ATOM 0 HB3 GLU B 10 14.118 -11.013 8.871 1.00 61.43 H new ATOM 0 HG2 GLU B 10 14.383 -11.705 6.026 1.00 60.14 H new ATOM 0 HG3 GLU B 10 15.904 -11.136 6.683 1.00 60.14 H new ATOM 650 N LEU B 11 10.732 -9.340 8.146 1.00 1.13 N ATOM 651 CA LEU B 11 9.717 -9.012 9.132 1.00 14.44 C ATOM 652 C LEU B 11 8.336 -9.075 8.477 1.00 72.21 C ATOM 653 O LEU B 11 7.634 -10.078 8.595 1.00 64.33 O ATOM 654 CB LEU B 11 10.025 -7.665 9.790 1.00 11.24 C ATOM 655 CG LEU B 11 8.993 -7.162 10.802 1.00 0.32 C ATOM 656 CD1 LEU B 11 8.511 -8.298 11.705 1.00 23.13 C ATOM 657 CD2 LEU B 11 9.544 -5.983 11.607 1.00 64.41 C ATOM 0 H LEU B 11 10.551 -8.976 7.211 1.00 1.13 H new ATOM 0 HA LEU B 11 9.720 -9.744 9.940 1.00 14.44 H new ATOM 0 HB2 LEU B 11 10.990 -7.740 10.291 1.00 11.24 H new ATOM 0 HB3 LEU B 11 10.131 -6.916 9.006 1.00 11.24 H new ATOM 0 HG LEU B 11 8.125 -6.798 10.252 1.00 0.32 H new ATOM 0 HD11 LEU B 11 7.779 -7.913 12.415 1.00 23.13 H new ATOM 0 HD12 LEU B 11 8.052 -9.077 11.096 1.00 23.13 H new ATOM 0 HD13 LEU B 11 9.359 -8.715 12.249 1.00 23.13 H new ATOM 0 HD21 LEU B 11 8.791 -5.645 12.319 1.00 64.41 H new ATOM 0 HD22 LEU B 11 10.438 -6.297 12.146 1.00 64.41 H new ATOM 0 HD23 LEU B 11 9.796 -5.167 10.930 1.00 64.41 H new ATOM 669 N CYS B 12 7.988 -7.990 7.801 1.00 74.43 N ATOM 670 CA CYS B 12 6.703 -7.910 7.126 1.00 53.12 C ATOM 671 C CYS B 12 6.686 -8.944 5.998 1.00 2.13 C ATOM 672 O CYS B 12 5.681 -9.620 5.786 1.00 21.02 O ATOM 673 CB CYS B 12 6.423 -6.497 6.609 1.00 61.25 C ATOM 674 SG CYS B 12 7.729 -5.802 5.531 1.00 52.53 S ATOM 0 H CYS B 12 8.573 -7.160 7.706 1.00 74.43 H new ATOM 0 HA CYS B 12 5.904 -8.133 7.833 1.00 53.12 H new ATOM 0 HB2 CYS B 12 5.483 -6.507 6.057 1.00 61.25 H new ATOM 0 HB3 CYS B 12 6.285 -5.834 7.463 1.00 61.25 H new ATOM 0 HG CYS B 12 8.897 -6.107 6.013 1.00 52.53 H new ATOM 679 N GLY B 13 7.812 -9.036 5.305 1.00 2.53 N ATOM 680 CA GLY B 13 7.940 -9.976 4.206 1.00 50.40 C ATOM 681 C GLY B 13 7.721 -9.280 2.862 1.00 44.05 C ATOM 682 O GLY B 13 7.235 -9.894 1.912 1.00 41.12 O ATOM 0 H GLY B 13 8.644 -8.474 5.484 1.00 2.53 H new ATOM 0 HA2 GLY B 13 8.930 -10.432 4.226 1.00 50.40 H new ATOM 0 HA3 GLY B 13 7.215 -10.781 4.325 1.00 50.40 H new ATOM 686 N GLN B 14 8.090 -8.008 2.823 1.00 50.23 N ATOM 687 CA GLN B 14 7.940 -7.222 1.610 1.00 50.31 C ATOM 688 C GLN B 14 9.072 -7.537 0.629 1.00 2.14 C ATOM 689 O GLN B 14 10.243 -7.330 0.941 1.00 3.30 O ATOM 690 CB GLN B 14 7.891 -5.726 1.929 1.00 74.25 C ATOM 691 CG GLN B 14 7.830 -4.894 0.646 1.00 24.41 C ATOM 692 CD GLN B 14 7.316 -3.481 0.932 1.00 25.23 C ATOM 693 OE1 GLN B 14 6.420 -2.974 0.279 1.00 74.51 O ATOM 694 NE2 GLN B 14 7.934 -2.876 1.943 1.00 31.14 N ATOM 0 H GLN B 14 8.493 -7.502 3.612 1.00 50.23 H new ATOM 0 HA GLN B 14 6.994 -7.491 1.141 1.00 50.31 H new ATOM 0 HB2 GLN B 14 7.020 -5.511 2.548 1.00 74.25 H new ATOM 0 HB3 GLN B 14 8.771 -5.445 2.508 1.00 74.25 H new ATOM 0 HG2 GLN B 14 8.821 -4.840 0.196 1.00 24.41 H new ATOM 0 HG3 GLN B 14 7.178 -5.383 -0.078 1.00 24.41 H new ATOM 0 HE21 GLN B 14 8.677 -3.358 2.448 1.00 31.14 H new ATOM 0 HE22 GLN B 14 7.665 -1.930 2.213 1.00 31.14 H new ATOM 703 N VAL B 15 8.682 -8.032 -0.536 1.00 31.31 N ATOM 704 CA VAL B 15 9.649 -8.379 -1.563 1.00 40.51 C ATOM 705 C VAL B 15 9.525 -7.393 -2.727 1.00 52.30 C ATOM 706 O VAL B 15 8.457 -7.263 -3.324 1.00 24.33 O ATOM 707 CB VAL B 15 9.461 -9.835 -1.991 1.00 12.13 C ATOM 708 CG1 VAL B 15 10.752 -10.406 -2.580 1.00 3.12 C ATOM 709 CG2 VAL B 15 8.966 -10.690 -0.823 1.00 21.03 C ATOM 0 H VAL B 15 7.709 -8.201 -0.792 1.00 31.31 H new ATOM 0 HA VAL B 15 10.664 -8.298 -1.174 1.00 40.51 H new ATOM 0 HB VAL B 15 8.699 -9.859 -2.770 1.00 12.13 H new ATOM 0 HG11 VAL B 15 10.590 -11.442 -2.876 1.00 3.12 H new ATOM 0 HG12 VAL B 15 11.044 -9.821 -3.452 1.00 3.12 H new ATOM 0 HG13 VAL B 15 11.544 -10.362 -1.832 1.00 3.12 H new ATOM 0 HG21 VAL B 15 8.841 -11.721 -1.154 1.00 21.03 H new ATOM 0 HG22 VAL B 15 9.694 -10.655 -0.013 1.00 21.03 H new ATOM 0 HG23 VAL B 15 8.010 -10.304 -0.469 1.00 21.03 H new ATOM 719 N VAL B 16 10.631 -6.723 -3.015 1.00 3.31 N ATOM 720 CA VAL B 16 10.659 -5.753 -4.096 1.00 70.34 C ATOM 721 C VAL B 16 11.822 -6.078 -5.036 1.00 54.41 C ATOM 722 O VAL B 16 12.923 -6.385 -4.583 1.00 43.41 O ATOM 723 CB VAL B 16 10.728 -4.335 -3.526 1.00 4.04 C ATOM 724 CG1 VAL B 16 9.742 -4.160 -2.370 1.00 75.24 C ATOM 725 CG2 VAL B 16 12.153 -3.990 -3.087 1.00 40.54 C ATOM 0 H VAL B 16 11.515 -6.833 -2.518 1.00 3.31 H new ATOM 0 HA VAL B 16 9.742 -5.808 -4.682 1.00 70.34 H new ATOM 0 HB VAL B 16 10.443 -3.642 -4.317 1.00 4.04 H new ATOM 0 HG11 VAL B 16 9.812 -3.143 -1.983 1.00 75.24 H new ATOM 0 HG12 VAL B 16 8.728 -4.344 -2.725 1.00 75.24 H new ATOM 0 HG13 VAL B 16 9.983 -4.867 -1.576 1.00 75.24 H new ATOM 0 HG21 VAL B 16 12.175 -2.977 -2.686 1.00 40.54 H new ATOM 0 HG22 VAL B 16 12.477 -4.692 -2.318 1.00 40.54 H new ATOM 0 HG23 VAL B 16 12.824 -4.055 -3.944 1.00 40.54 H new ATOM 735 N LYS B 17 11.537 -5.999 -6.328 1.00 3.51 N ATOM 736 CA LYS B 17 12.545 -6.280 -7.335 1.00 45.43 C ATOM 737 C LYS B 17 13.194 -4.967 -7.782 1.00 1.24 C ATOM 738 O LYS B 17 12.542 -4.128 -8.401 1.00 43.21 O ATOM 739 CB LYS B 17 11.943 -7.090 -8.485 1.00 11.24 C ATOM 740 CG LYS B 17 12.876 -7.097 -9.698 1.00 14.40 C ATOM 741 CD LYS B 17 12.504 -5.984 -10.681 1.00 4.15 C ATOM 742 CE LYS B 17 12.825 -6.393 -12.119 1.00 62.32 C ATOM 743 NZ LYS B 17 13.950 -5.589 -12.649 1.00 14.15 N ATOM 0 H LYS B 17 10.622 -5.744 -6.700 1.00 3.51 H new ATOM 0 HA LYS B 17 13.337 -6.902 -6.917 1.00 45.43 H new ATOM 0 HB2 LYS B 17 11.760 -8.113 -8.157 1.00 11.24 H new ATOM 0 HB3 LYS B 17 10.978 -6.668 -8.766 1.00 11.24 H new ATOM 0 HG2 LYS B 17 13.907 -6.967 -9.369 1.00 14.40 H new ATOM 0 HG3 LYS B 17 12.820 -8.063 -10.199 1.00 14.40 H new ATOM 0 HD2 LYS B 17 11.442 -5.756 -10.593 1.00 4.15 H new ATOM 0 HD3 LYS B 17 13.048 -5.074 -10.428 1.00 4.15 H new ATOM 0 HE2 LYS B 17 13.080 -7.452 -12.154 1.00 62.32 H new ATOM 0 HE3 LYS B 17 11.945 -6.256 -12.747 1.00 62.32 H new ATOM 0 HZ1 LYS B 17 14.266 -5.989 -13.556 1.00 14.15 H new ATOM 0 HZ2 LYS B 17 13.638 -4.608 -12.793 1.00 14.15 H new ATOM 0 HZ3 LYS B 17 14.738 -5.605 -11.971 1.00 14.15 H new ATOM 756 N VAL B 18 14.469 -4.831 -7.450 1.00 31.43 N ATOM 757 CA VAL B 18 15.212 -3.636 -7.809 1.00 3.13 C ATOM 758 C VAL B 18 15.414 -3.602 -9.325 1.00 14.44 C ATOM 759 O VAL B 18 15.961 -4.539 -9.904 1.00 13.35 O ATOM 760 CB VAL B 18 16.529 -3.585 -7.029 1.00 60.34 C ATOM 761 CG1 VAL B 18 17.448 -2.492 -7.578 1.00 14.31 C ATOM 762 CG2 VAL B 18 16.273 -3.388 -5.534 1.00 3.01 C ATOM 0 H VAL B 18 15.006 -5.529 -6.936 1.00 31.43 H new ATOM 0 HA VAL B 18 14.652 -2.742 -7.536 1.00 3.13 H new ATOM 0 HB VAL B 18 17.033 -4.543 -7.158 1.00 60.34 H new ATOM 0 HG11 VAL B 18 18.376 -2.476 -7.007 1.00 14.31 H new ATOM 0 HG12 VAL B 18 17.670 -2.695 -8.626 1.00 14.31 H new ATOM 0 HG13 VAL B 18 16.954 -1.524 -7.493 1.00 14.31 H new ATOM 0 HG21 VAL B 18 17.224 -3.355 -5.003 1.00 3.01 H new ATOM 0 HG22 VAL B 18 15.737 -2.452 -5.377 1.00 3.01 H new ATOM 0 HG23 VAL B 18 15.674 -4.216 -5.155 1.00 3.01 H new ATOM 772 N LEU B 19 14.960 -2.511 -9.925 1.00 33.41 N ATOM 773 CA LEU B 19 15.083 -2.342 -11.363 1.00 72.12 C ATOM 774 C LEU B 19 16.224 -1.369 -11.662 1.00 25.22 C ATOM 775 O LEU B 19 16.982 -1.568 -12.611 1.00 51.31 O ATOM 776 CB LEU B 19 13.742 -1.922 -11.969 1.00 63.11 C ATOM 777 CG LEU B 19 13.147 -0.616 -11.440 1.00 51.55 C ATOM 778 CD1 LEU B 19 12.653 0.267 -12.589 1.00 3.10 C ATOM 779 CD2 LEU B 19 12.044 -0.890 -10.415 1.00 24.55 C ATOM 0 H LEU B 19 14.507 -1.736 -9.442 1.00 33.41 H new ATOM 0 HA LEU B 19 15.339 -3.289 -11.838 1.00 72.12 H new ATOM 0 HB2 LEU B 19 13.866 -1.831 -13.048 1.00 63.11 H new ATOM 0 HB3 LEU B 19 13.022 -2.722 -11.797 1.00 63.11 H new ATOM 0 HG LEU B 19 13.936 -0.066 -10.926 1.00 51.55 H new ATOM 0 HD11 LEU B 19 12.235 1.189 -12.185 1.00 3.10 H new ATOM 0 HD12 LEU B 19 13.487 0.505 -13.249 1.00 3.10 H new ATOM 0 HD13 LEU B 19 11.885 -0.264 -13.152 1.00 3.10 H new ATOM 0 HD21 LEU B 19 11.638 0.056 -10.055 1.00 24.55 H new ATOM 0 HD22 LEU B 19 11.249 -1.471 -10.882 1.00 24.55 H new ATOM 0 HD23 LEU B 19 12.458 -1.450 -9.576 1.00 24.55 H new ATOM 791 N GLU B 20 16.313 -0.338 -10.834 1.00 41.52 N ATOM 792 CA GLU B 20 17.350 0.667 -10.998 1.00 43.11 C ATOM 793 C GLU B 20 18.193 0.772 -9.726 1.00 63.30 C ATOM 794 O GLU B 20 17.752 1.345 -8.730 1.00 43.22 O ATOM 795 CB GLU B 20 16.746 2.022 -11.370 1.00 4.44 C ATOM 796 CG GLU B 20 17.821 2.976 -11.896 1.00 22.44 C ATOM 797 CD GLU B 20 17.194 4.142 -12.662 1.00 74.43 C ATOM 798 OE1 GLU B 20 16.507 4.981 -12.060 1.00 31.41 O ATOM 799 OE2 GLU B 20 17.442 4.158 -13.928 1.00 74.00 O ATOM 0 H GLU B 20 15.684 -0.177 -10.047 1.00 41.52 H new ATOM 0 HA GLU B 20 18.001 0.360 -11.817 1.00 43.11 H new ATOM 0 HB2 GLU B 20 15.975 1.885 -12.128 1.00 4.44 H new ATOM 0 HB3 GLU B 20 16.261 2.460 -10.497 1.00 4.44 H new ATOM 0 HG2 GLU B 20 18.411 3.359 -11.063 1.00 22.44 H new ATOM 0 HG3 GLU B 20 18.505 2.434 -12.549 1.00 22.44 H new ATOM 806 N GLU B 21 19.391 0.210 -9.799 1.00 50.41 N ATOM 807 CA GLU B 21 20.299 0.234 -8.666 1.00 22.41 C ATOM 808 C GLU B 21 20.623 1.677 -8.274 1.00 51.25 C ATOM 809 O GLU B 21 20.602 2.571 -9.119 1.00 4.43 O ATOM 810 CB GLU B 21 21.576 -0.552 -8.969 1.00 63.13 C ATOM 811 CG GLU B 21 22.660 -0.260 -7.931 1.00 22.23 C ATOM 812 CD GLU B 21 23.999 -0.874 -8.347 1.00 14.11 C ATOM 813 OE1 GLU B 21 24.036 -1.729 -9.244 1.00 22.12 O ATOM 814 OE2 GLU B 21 25.025 -0.431 -7.703 1.00 62.30 O ATOM 0 H GLU B 21 19.753 -0.265 -10.626 1.00 50.41 H new ATOM 0 HA GLU B 21 19.807 -0.249 -7.822 1.00 22.41 H new ATOM 0 HB2 GLU B 21 21.356 -1.620 -8.980 1.00 63.13 H new ATOM 0 HB3 GLU B 21 21.940 -0.292 -9.963 1.00 63.13 H new ATOM 0 HG2 GLU B 21 22.772 0.818 -7.810 1.00 22.23 H new ATOM 0 HG3 GLU B 21 22.358 -0.659 -6.963 1.00 22.23 H new ATOM 821 N GLY B 22 20.914 1.859 -6.995 1.00 2.11 N ATOM 822 CA GLY B 22 21.242 3.178 -6.482 1.00 64.13 C ATOM 823 C GLY B 22 22.501 3.131 -5.614 1.00 1.23 C ATOM 824 O GLY B 22 23.411 2.345 -5.873 1.00 50.51 O ATOM 0 H GLY B 22 20.930 1.114 -6.298 1.00 2.11 H new ATOM 0 HA2 GLY B 22 21.394 3.868 -7.312 1.00 64.13 H new ATOM 0 HA3 GLY B 22 20.407 3.563 -5.897 1.00 64.13 H new ATOM 828 N GLY B 23 22.512 3.984 -4.599 1.00 21.33 N ATOM 829 CA GLY B 23 23.644 4.050 -3.689 1.00 73.30 C ATOM 830 C GLY B 23 23.175 4.080 -2.233 1.00 4.31 C ATOM 831 O GLY B 23 23.677 4.869 -1.433 1.00 21.14 O ATOM 0 H GLY B 23 21.756 4.635 -4.387 1.00 21.33 H new ATOM 0 HA2 GLY B 23 24.294 3.189 -3.848 1.00 73.30 H new ATOM 0 HA3 GLY B 23 24.236 4.940 -3.903 1.00 73.30 H new ATOM 835 N GLY B 24 22.221 3.212 -1.933 1.00 64.44 N ATOM 836 CA GLY B 24 21.680 3.130 -0.587 1.00 31.51 C ATOM 837 C GLY B 24 21.069 1.752 -0.326 1.00 34.12 C ATOM 838 O GLY B 24 21.218 0.838 -1.135 1.00 42.11 O ATOM 0 H GLY B 24 21.808 2.559 -2.599 1.00 64.44 H new ATOM 0 HA2 GLY B 24 22.469 3.325 0.139 1.00 31.51 H new ATOM 0 HA3 GLY B 24 20.922 3.900 -0.448 1.00 31.51 H new ATOM 842 N THR B 25 20.392 1.646 0.808 1.00 74.01 N ATOM 843 CA THR B 25 19.757 0.395 1.187 1.00 33.10 C ATOM 844 C THR B 25 18.266 0.613 1.454 1.00 4.22 C ATOM 845 O THR B 25 17.826 1.745 1.653 1.00 63.41 O ATOM 846 CB THR B 25 20.512 -0.174 2.390 1.00 63.31 C ATOM 847 OG1 THR B 25 21.753 -0.614 1.843 1.00 14.51 O ATOM 848 CG2 THR B 25 19.870 -1.452 2.933 1.00 64.15 C ATOM 0 H THR B 25 20.269 2.406 1.477 1.00 74.01 H new ATOM 0 HA THR B 25 19.808 -0.334 0.379 1.00 33.10 H new ATOM 0 HB THR B 25 20.553 0.575 3.181 1.00 63.31 H new ATOM 0 HG1 THR B 25 22.307 -0.996 2.555 1.00 14.51 H new ATOM 0 HG21 THR B 25 20.445 -1.814 3.785 1.00 64.15 H new ATOM 0 HG22 THR B 25 18.848 -1.240 3.248 1.00 64.15 H new ATOM 0 HG23 THR B 25 19.859 -2.213 2.153 1.00 64.15 H new ATOM 856 N LEU B 26 17.529 -0.488 1.450 1.00 10.15 N ATOM 857 CA LEU B 26 16.097 -0.431 1.689 1.00 30.43 C ATOM 858 C LEU B 26 15.810 -0.835 3.138 1.00 64.35 C ATOM 859 O LEU B 26 15.411 -1.968 3.403 1.00 63.02 O ATOM 860 CB LEU B 26 15.348 -1.274 0.656 1.00 31.21 C ATOM 861 CG LEU B 26 15.927 -1.270 -0.760 1.00 30.44 C ATOM 862 CD1 LEU B 26 15.458 -2.495 -1.548 1.00 12.14 C ATOM 863 CD2 LEU B 26 15.598 0.037 -1.483 1.00 62.13 C ATOM 0 H LEU B 26 17.897 -1.425 1.285 1.00 10.15 H new ATOM 0 HA LEU B 26 15.729 0.587 1.562 1.00 30.43 H new ATOM 0 HB2 LEU B 26 15.316 -2.304 1.011 1.00 31.21 H new ATOM 0 HB3 LEU B 26 14.318 -0.922 0.607 1.00 31.21 H new ATOM 0 HG LEU B 26 17.013 -1.332 -0.685 1.00 30.44 H new ATOM 0 HD11 LEU B 26 15.884 -2.467 -2.551 1.00 12.14 H new ATOM 0 HD12 LEU B 26 15.785 -3.402 -1.040 1.00 12.14 H new ATOM 0 HD13 LEU B 26 14.370 -2.489 -1.616 1.00 12.14 H new ATOM 0 HD21 LEU B 26 16.021 0.014 -2.487 1.00 62.13 H new ATOM 0 HD22 LEU B 26 14.516 0.155 -1.548 1.00 62.13 H new ATOM 0 HD23 LEU B 26 16.022 0.875 -0.930 1.00 62.13 H new ATOM 875 N VAL B 27 16.025 0.114 4.037 1.00 73.02 N ATOM 876 CA VAL B 27 15.794 -0.129 5.451 1.00 51.25 C ATOM 877 C VAL B 27 14.289 -0.231 5.707 1.00 42.43 C ATOM 878 O VAL B 27 13.584 0.778 5.702 1.00 5.12 O ATOM 879 CB VAL B 27 16.470 0.962 6.285 1.00 22.42 C ATOM 880 CG1 VAL B 27 16.153 0.788 7.772 1.00 11.12 C ATOM 881 CG2 VAL B 27 17.981 0.977 6.045 1.00 51.42 C ATOM 0 H VAL B 27 16.357 1.052 3.814 1.00 73.02 H new ATOM 0 HA VAL B 27 16.240 -1.076 5.755 1.00 51.25 H new ATOM 0 HB VAL B 27 16.071 1.925 5.967 1.00 22.42 H new ATOM 0 HG11 VAL B 27 16.645 1.575 8.343 1.00 11.12 H new ATOM 0 HG12 VAL B 27 15.075 0.849 7.924 1.00 11.12 H new ATOM 0 HG13 VAL B 27 16.513 -0.184 8.109 1.00 11.12 H new ATOM 0 HG21 VAL B 27 18.438 1.761 6.649 1.00 51.42 H new ATOM 0 HG22 VAL B 27 18.403 0.012 6.324 1.00 51.42 H new ATOM 0 HG23 VAL B 27 18.180 1.169 4.991 1.00 51.42 H new ATOM 891 N CYS B 28 13.841 -1.458 5.925 1.00 0.30 N ATOM 892 CA CYS B 28 12.432 -1.704 6.183 1.00 31.42 C ATOM 893 C CYS B 28 12.297 -2.299 7.587 1.00 43.10 C ATOM 894 O CYS B 28 13.035 -3.212 7.952 1.00 65.31 O ATOM 895 CB CYS B 28 11.812 -2.612 5.119 1.00 65.21 C ATOM 896 SG CYS B 28 9.983 -2.625 5.090 1.00 22.14 S ATOM 0 H CYS B 28 14.428 -2.292 5.928 1.00 0.30 H new ATOM 0 HA CYS B 28 11.882 -0.764 6.132 1.00 31.42 H new ATOM 0 HB2 CYS B 28 12.174 -2.300 4.140 1.00 65.21 H new ATOM 0 HB3 CYS B 28 12.166 -3.630 5.280 1.00 65.21 H new ATOM 0 HG CYS B 28 9.555 -3.840 5.264 1.00 22.14 H new ATOM 901 N CYS B 29 11.350 -1.754 8.337 1.00 60.45 N ATOM 902 CA CYS B 29 11.110 -2.218 9.692 1.00 34.21 C ATOM 903 C CYS B 29 12.405 -2.059 10.491 1.00 1.03 C ATOM 904 O CYS B 29 12.750 -2.921 11.299 1.00 32.13 O ATOM 905 CB CYS B 29 10.599 -3.661 9.714 1.00 4.14 C ATOM 906 SG CYS B 29 8.926 -3.893 9.010 1.00 12.11 S ATOM 0 H CYS B 29 10.740 -0.996 8.031 1.00 60.45 H new ATOM 0 HA CYS B 29 10.325 -1.617 10.151 1.00 34.21 H new ATOM 0 HB2 CYS B 29 11.300 -4.288 9.163 1.00 4.14 H new ATOM 0 HB3 CYS B 29 10.596 -4.015 10.745 1.00 4.14 H new ATOM 0 HG CYS B 29 8.681 -5.163 8.882 1.00 12.11 H new ATOM 911 N GLY B 30 13.087 -0.952 10.238 1.00 72.15 N ATOM 912 CA GLY B 30 14.336 -0.670 10.923 1.00 3.53 C ATOM 913 C GLY B 30 15.359 -1.781 10.681 1.00 34.22 C ATOM 914 O GLY B 30 16.288 -1.958 11.468 1.00 75.53 O ATOM 0 H GLY B 30 12.798 -0.240 9.568 1.00 72.15 H new ATOM 0 HA2 GLY B 30 14.738 0.281 10.575 1.00 3.53 H new ATOM 0 HA3 GLY B 30 14.153 -0.567 11.992 1.00 3.53 H new ATOM 918 N GLU B 31 15.153 -2.502 9.589 1.00 60.34 N ATOM 919 CA GLU B 31 16.046 -3.592 9.232 1.00 30.12 C ATOM 920 C GLU B 31 16.325 -3.580 7.728 1.00 73.30 C ATOM 921 O GLU B 31 15.401 -3.675 6.922 1.00 41.35 O ATOM 922 CB GLU B 31 15.468 -4.939 9.672 1.00 24.23 C ATOM 923 CG GLU B 31 16.531 -6.038 9.607 1.00 2.05 C ATOM 924 CD GLU B 31 16.371 -7.025 10.766 1.00 61.31 C ATOM 925 OE1 GLU B 31 15.239 -7.376 11.129 1.00 32.31 O ATOM 926 OE2 GLU B 31 17.476 -7.430 11.294 1.00 11.25 O ATOM 0 H GLU B 31 14.381 -2.353 8.939 1.00 60.34 H new ATOM 0 HA GLU B 31 16.990 -3.449 9.757 1.00 30.12 H new ATOM 0 HB2 GLU B 31 15.084 -4.859 10.689 1.00 24.23 H new ATOM 0 HB3 GLU B 31 14.626 -5.204 9.033 1.00 24.23 H new ATOM 0 HG2 GLU B 31 16.452 -6.569 8.659 1.00 2.05 H new ATOM 0 HG3 GLU B 31 17.524 -5.591 9.640 1.00 2.05 H new ATOM 933 N ASP B 32 17.602 -3.464 7.396 1.00 3.33 N ATOM 934 CA ASP B 32 18.014 -3.438 6.003 1.00 14.24 C ATOM 935 C ASP B 32 17.542 -4.719 5.312 1.00 72.03 C ATOM 936 O ASP B 32 18.048 -5.803 5.594 1.00 23.21 O ATOM 937 CB ASP B 32 19.537 -3.369 5.880 1.00 25.15 C ATOM 938 CG ASP B 32 20.306 -4.263 6.857 1.00 71.33 C ATOM 939 OD1 ASP B 32 20.426 -5.494 6.489 1.00 24.02 O ATOM 940 OD2 ASP B 32 20.766 -3.806 7.913 1.00 3.14 O ATOM 0 H ASP B 32 18.365 -3.387 8.068 1.00 3.33 H new ATOM 0 HA ASP B 32 17.574 -2.556 5.538 1.00 14.24 H new ATOM 0 HB2 ASP B 32 19.817 -3.643 4.863 1.00 25.15 H new ATOM 0 HB3 ASP B 32 19.852 -2.337 6.030 1.00 25.15 H new ATOM 945 N MET B 33 16.576 -4.550 4.420 1.00 33.35 N ATOM 946 CA MET B 33 16.029 -5.680 3.688 1.00 2.14 C ATOM 947 C MET B 33 17.140 -6.630 3.236 1.00 72.21 C ATOM 948 O MET B 33 18.261 -6.198 2.972 1.00 24.55 O ATOM 949 CB MET B 33 15.263 -5.172 2.465 1.00 31.21 C ATOM 950 CG MET B 33 14.017 -6.022 2.206 1.00 25.31 C ATOM 951 SD MET B 33 12.554 -5.003 2.288 1.00 44.31 S ATOM 952 CE MET B 33 12.132 -4.928 0.555 1.00 33.35 C ATOM 0 H MET B 33 16.159 -3.649 4.188 1.00 33.35 H new ATOM 0 HA MET B 33 15.356 -6.226 4.349 1.00 2.14 H new ATOM 0 HB2 MET B 33 14.973 -4.133 2.619 1.00 31.21 H new ATOM 0 HB3 MET B 33 15.912 -5.195 1.590 1.00 31.21 H new ATOM 0 HG2 MET B 33 14.086 -6.495 1.226 1.00 25.31 H new ATOM 0 HG3 MET B 33 13.954 -6.823 2.942 1.00 25.31 H new ATOM 0 HE1 MET B 33 11.169 -4.432 0.436 1.00 33.35 H new ATOM 0 HE2 MET B 33 12.898 -4.368 0.018 1.00 33.35 H new ATOM 0 HE3 MET B 33 12.072 -5.939 0.151 1.00 33.35 H new ATOM 962 N VAL B 34 16.790 -7.906 3.161 1.00 13.35 N ATOM 963 CA VAL B 34 17.743 -8.921 2.746 1.00 42.53 C ATOM 964 C VAL B 34 17.575 -9.190 1.249 1.00 10.54 C ATOM 965 O VAL B 34 16.523 -8.906 0.678 1.00 22.41 O ATOM 966 CB VAL B 34 17.576 -10.177 3.602 1.00 31.11 C ATOM 967 CG1 VAL B 34 17.137 -9.818 5.023 1.00 1.14 C ATOM 968 CG2 VAL B 34 16.592 -11.155 2.955 1.00 12.22 C ATOM 0 H VAL B 34 15.859 -8.260 3.381 1.00 13.35 H new ATOM 0 HA VAL B 34 18.764 -8.573 2.901 1.00 42.53 H new ATOM 0 HB VAL B 34 18.546 -10.670 3.665 1.00 31.11 H new ATOM 0 HG11 VAL B 34 17.026 -10.729 5.611 1.00 1.14 H new ATOM 0 HG12 VAL B 34 17.888 -9.178 5.485 1.00 1.14 H new ATOM 0 HG13 VAL B 34 16.184 -9.291 4.987 1.00 1.14 H new ATOM 0 HG21 VAL B 34 16.491 -12.039 3.584 1.00 12.22 H new ATOM 0 HG22 VAL B 34 15.620 -10.674 2.847 1.00 12.22 H new ATOM 0 HG23 VAL B 34 16.963 -11.448 1.973 1.00 12.22 H new ATOM 978 N LYS B 35 18.628 -9.734 0.657 1.00 64.24 N ATOM 979 CA LYS B 35 18.611 -10.045 -0.763 1.00 1.23 C ATOM 980 C LYS B 35 18.142 -11.488 -0.959 1.00 31.14 C ATOM 981 O LYS B 35 18.346 -12.334 -0.090 1.00 21.14 O ATOM 982 CB LYS B 35 19.973 -9.750 -1.393 1.00 3.23 C ATOM 983 CG LYS B 35 19.817 -9.246 -2.828 1.00 33.13 C ATOM 984 CD LYS B 35 20.055 -10.374 -3.835 1.00 33.13 C ATOM 985 CE LYS B 35 19.425 -10.042 -5.189 1.00 60.42 C ATOM 986 NZ LYS B 35 18.194 -10.838 -5.397 1.00 5.11 N ATOM 0 H LYS B 35 19.499 -9.968 1.134 1.00 64.24 H new ATOM 0 HA LYS B 35 17.900 -9.405 -1.284 1.00 1.23 H new ATOM 0 HB2 LYS B 35 20.499 -9.004 -0.797 1.00 3.23 H new ATOM 0 HB3 LYS B 35 20.584 -10.653 -1.385 1.00 3.23 H new ATOM 0 HG2 LYS B 35 18.817 -8.835 -2.966 1.00 33.13 H new ATOM 0 HG3 LYS B 35 20.522 -8.435 -3.011 1.00 33.13 H new ATOM 0 HD2 LYS B 35 21.126 -10.536 -3.958 1.00 33.13 H new ATOM 0 HD3 LYS B 35 19.634 -11.303 -3.452 1.00 33.13 H new ATOM 0 HE2 LYS B 35 19.190 -8.979 -5.237 1.00 60.42 H new ATOM 0 HE3 LYS B 35 20.137 -10.247 -5.988 1.00 60.42 H new ATOM 0 HZ1 LYS B 35 17.854 -10.704 -6.371 1.00 5.11 H new ATOM 0 HZ2 LYS B 35 18.401 -11.845 -5.238 1.00 5.11 H new ATOM 0 HZ3 LYS B 35 17.461 -10.526 -4.728 1.00 5.11 H new ATOM 999 N GLN B 36 17.520 -11.724 -2.105 1.00 3.43 N ATOM 1000 CA GLN B 36 17.021 -13.050 -2.426 1.00 2.12 C ATOM 1001 C GLN B 36 17.780 -13.628 -3.622 1.00 61.11 C ATOM 1002 O GLN B 36 18.968 -13.361 -3.795 1.00 61.45 O ATOM 1003 CB GLN B 36 15.515 -13.018 -2.694 1.00 50.10 C ATOM 1004 CG GLN B 36 14.771 -12.303 -1.565 1.00 62.12 C ATOM 1005 CD GLN B 36 14.633 -13.209 -0.340 1.00 32.54 C ATOM 1006 OE1 GLN B 36 13.707 -13.995 -0.218 1.00 41.35 O ATOM 1007 NE2 GLN B 36 15.601 -13.057 0.558 1.00 63.22 N ATOM 0 H GLN B 36 17.350 -11.019 -2.822 1.00 3.43 H new ATOM 0 HA GLN B 36 17.190 -13.699 -1.567 1.00 2.12 H new ATOM 0 HB2 GLN B 36 15.321 -12.512 -3.640 1.00 50.10 H new ATOM 0 HB3 GLN B 36 15.138 -14.036 -2.795 1.00 50.10 H new ATOM 0 HG2 GLN B 36 15.306 -11.394 -1.291 1.00 62.12 H new ATOM 0 HG3 GLN B 36 13.783 -12.000 -1.911 1.00 62.12 H new ATOM 0 HE21 GLN B 36 16.347 -12.381 0.394 1.00 63.22 H new ATOM 0 HE22 GLN B 36 15.598 -13.616 1.411 1.00 63.22 H new