USER MOD reduce.3.24.130724 H: found=0, std=0, add=478, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 466 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 9 CYS SG : rot 120:sc= -0.344 USER MOD Set 1.2: B 12 CYS SG : rot -71:sc= -1.38 USER MOD Set 1.3: B 28 CYS SG : rot 113:sc= -0.26! USER MOD Set 1.4: B 29 CYS SG : rot -31:sc= -4.16! USER MOD Set 2.1: A 9 CYS SG : rot 90:sc= -0.323 USER MOD Set 2.2: A 12 CYS SG : rot -22:sc= 0.778 USER MOD Set 2.3: A 14 GLN : amide:sc= -7.66! C(o=-13!,f=-20!) USER MOD Set 2.4: A 28 CYS SG : rot -110:sc= 0.25 USER MOD Set 2.5: A 29 CYS SG : rot 15:sc= -6.31! USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 138:sc= -7.02! (180deg=-10.8!) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 GLN : amide:sc= -1.7! K(o=-1.7!,f=-0.71) USER MOD Single : B 7 TYR OH : rot 180:sc= 0 USER MOD Single : B 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 14 GLN : amide:sc= -8.91! C(o=-8.9!,f=-10!) USER MOD Single : B 17 LYS NZ :NH3+ -152:sc= -0.0877 (180deg=-0.359) USER MOD Single : B 25 THR OG1 : rot 180:sc= 0 USER MOD Single : B 33 MET CE :methyl -140:sc= -0.991 (180deg=-4.16!) USER MOD Single : B 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 36 GLN : amide:sc= -2.57! K(o=-2.6!,f=-1.8) USER MOD ----------------------------------------------------------------- ATOM 25 N GLU A 3 4.273 4.987 -2.022 1.00 63.44 N ATOM 26 CA GLU A 3 4.474 5.715 -3.264 1.00 63.42 C ATOM 27 C GLU A 3 5.850 5.392 -3.852 1.00 13.31 C ATOM 28 O GLU A 3 6.856 5.434 -3.146 1.00 2.01 O ATOM 29 CB GLU A 3 4.309 7.221 -3.049 1.00 20.01 C ATOM 30 CG GLU A 3 4.536 7.989 -4.353 1.00 20.11 C ATOM 31 CD GLU A 3 4.042 9.432 -4.231 1.00 45.33 C ATOM 32 OE1 GLU A 3 2.836 9.662 -4.057 1.00 51.11 O ATOM 33 OE2 GLU A 3 4.961 10.332 -4.324 1.00 4.25 O ATOM 0 HA GLU A 3 3.713 5.397 -3.976 1.00 63.42 H new ATOM 0 HB2 GLU A 3 3.309 7.430 -2.669 1.00 20.01 H new ATOM 0 HB3 GLU A 3 5.016 7.564 -2.293 1.00 20.01 H new ATOM 0 HG2 GLU A 3 5.597 7.984 -4.603 1.00 20.11 H new ATOM 0 HG3 GLU A 3 4.014 7.490 -5.169 1.00 20.11 H new ATOM 40 N GLY A 4 5.848 5.078 -5.139 1.00 22.12 N ATOM 41 CA GLY A 4 7.083 4.749 -5.830 1.00 44.12 C ATOM 42 C GLY A 4 7.325 3.238 -5.831 1.00 62.53 C ATOM 43 O GLY A 4 8.438 2.784 -6.094 1.00 34.14 O ATOM 0 H GLY A 4 5.011 5.044 -5.721 1.00 22.12 H new ATOM 0 HA2 GLY A 4 7.038 5.114 -6.856 1.00 44.12 H new ATOM 0 HA3 GLY A 4 7.920 5.255 -5.348 1.00 44.12 H new ATOM 47 N ASP A 5 6.264 2.501 -5.536 1.00 44.25 N ATOM 48 CA ASP A 5 6.346 1.051 -5.500 1.00 4.42 C ATOM 49 C ASP A 5 5.816 0.481 -6.817 1.00 42.31 C ATOM 50 O ASP A 5 4.896 1.039 -7.413 1.00 33.11 O ATOM 51 CB ASP A 5 5.498 0.479 -4.362 1.00 60.40 C ATOM 52 CG ASP A 5 6.133 0.569 -2.973 1.00 42.14 C ATOM 53 OD1 ASP A 5 7.085 1.335 -2.754 1.00 53.15 O ATOM 54 OD2 ASP A 5 5.606 -0.198 -2.082 1.00 24.31 O ATOM 0 H ASP A 5 5.343 2.881 -5.320 1.00 44.25 H new ATOM 0 HA ASP A 5 7.389 0.777 -5.345 1.00 4.42 H new ATOM 0 HB2 ASP A 5 4.542 1.003 -4.343 1.00 60.40 H new ATOM 0 HB3 ASP A 5 5.283 -0.567 -4.580 1.00 60.40 H new ATOM 59 N VAL A 6 6.420 -0.622 -7.233 1.00 51.22 N ATOM 60 CA VAL A 6 6.020 -1.273 -8.470 1.00 22.45 C ATOM 61 C VAL A 6 5.347 -2.608 -8.143 1.00 14.21 C ATOM 62 O VAL A 6 5.748 -3.297 -7.207 1.00 72.34 O ATOM 63 CB VAL A 6 7.229 -1.425 -9.396 1.00 32.12 C ATOM 64 CG1 VAL A 6 6.968 -2.486 -10.467 1.00 4.12 C ATOM 65 CG2 VAL A 6 7.604 -0.084 -10.031 1.00 74.21 C ATOM 0 H VAL A 6 7.183 -1.082 -6.736 1.00 51.22 H new ATOM 0 HA VAL A 6 5.292 -0.663 -9.005 1.00 22.45 H new ATOM 0 HB VAL A 6 8.074 -1.758 -8.794 1.00 32.12 H new ATOM 0 HG11 VAL A 6 7.842 -2.575 -11.112 1.00 4.12 H new ATOM 0 HG12 VAL A 6 6.771 -3.445 -9.988 1.00 4.12 H new ATOM 0 HG13 VAL A 6 6.104 -2.195 -11.065 1.00 4.12 H new ATOM 0 HG21 VAL A 6 8.466 -0.219 -10.684 1.00 74.21 H new ATOM 0 HG22 VAL A 6 6.762 0.291 -10.613 1.00 74.21 H new ATOM 0 HG23 VAL A 6 7.851 0.633 -9.248 1.00 74.21 H new ATOM 75 N TYR A 7 4.333 -2.931 -8.933 1.00 72.34 N ATOM 76 CA TYR A 7 3.600 -4.171 -8.739 1.00 54.34 C ATOM 77 C TYR A 7 3.544 -4.983 -10.035 1.00 5.50 C ATOM 78 O TYR A 7 3.368 -4.423 -11.116 1.00 42.24 O ATOM 79 CB TYR A 7 2.178 -3.763 -8.347 1.00 13.41 C ATOM 80 CG TYR A 7 2.006 -3.464 -6.856 1.00 32.01 C ATOM 81 CD1 TYR A 7 2.686 -2.409 -6.280 1.00 63.42 C ATOM 82 CD2 TYR A 7 1.171 -4.249 -6.087 1.00 52.02 C ATOM 83 CE1 TYR A 7 2.524 -2.129 -4.877 1.00 53.42 C ATOM 84 CE2 TYR A 7 1.009 -3.967 -4.684 1.00 22.21 C ATOM 85 CZ TYR A 7 1.693 -2.921 -4.149 1.00 25.30 C ATOM 86 OH TYR A 7 1.540 -2.656 -2.823 1.00 45.13 O ATOM 0 H TYR A 7 4.002 -2.356 -9.708 1.00 72.34 H new ATOM 0 HA TYR A 7 4.083 -4.788 -7.981 1.00 54.34 H new ATOM 0 HB2 TYR A 7 1.893 -2.880 -8.919 1.00 13.41 H new ATOM 0 HB3 TYR A 7 1.491 -4.561 -8.629 1.00 13.41 H new ATOM 0 HD1 TYR A 7 3.339 -1.794 -6.882 1.00 63.42 H new ATOM 0 HD2 TYR A 7 0.639 -5.074 -6.537 1.00 52.02 H new ATOM 0 HE1 TYR A 7 3.051 -1.308 -4.413 1.00 53.42 H new ATOM 0 HE2 TYR A 7 0.359 -4.573 -4.071 1.00 22.21 H new ATOM 0 HH TYR A 7 0.916 -3.302 -2.430 1.00 45.13 H new ATOM 96 N LYS A 8 3.698 -6.290 -9.883 1.00 71.50 N ATOM 97 CA LYS A 8 3.667 -7.185 -11.027 1.00 44.52 C ATOM 98 C LYS A 8 2.649 -8.298 -10.772 1.00 52.24 C ATOM 99 O LYS A 8 2.446 -8.708 -9.631 1.00 13.42 O ATOM 100 CB LYS A 8 5.074 -7.699 -11.342 1.00 70.12 C ATOM 101 CG LYS A 8 5.032 -8.788 -12.417 1.00 35.24 C ATOM 102 CD LYS A 8 6.415 -9.004 -13.033 1.00 52.22 C ATOM 103 CE LYS A 8 6.320 -9.832 -14.317 1.00 1.05 C ATOM 104 NZ LYS A 8 7.628 -9.864 -15.010 1.00 74.03 N ATOM 0 H LYS A 8 3.845 -6.751 -8.985 1.00 71.50 H new ATOM 0 HA LYS A 8 3.339 -6.652 -11.919 1.00 44.52 H new ATOM 0 HB2 LYS A 8 5.700 -6.873 -11.680 1.00 70.12 H new ATOM 0 HB3 LYS A 8 5.532 -8.095 -10.436 1.00 70.12 H new ATOM 0 HG2 LYS A 8 4.675 -9.721 -11.981 1.00 35.24 H new ATOM 0 HG3 LYS A 8 4.323 -8.508 -13.196 1.00 35.24 H new ATOM 0 HD2 LYS A 8 6.875 -8.040 -13.251 1.00 52.22 H new ATOM 0 HD3 LYS A 8 7.061 -9.511 -12.316 1.00 52.22 H new ATOM 0 HE2 LYS A 8 6.002 -10.847 -14.080 1.00 1.05 H new ATOM 0 HE3 LYS A 8 5.563 -9.407 -14.976 1.00 1.05 H new ATOM 0 HZ1 LYS A 8 7.547 -10.430 -15.879 1.00 74.03 H new ATOM 0 HZ2 LYS A 8 7.916 -8.895 -15.253 1.00 74.03 H new ATOM 0 HZ3 LYS A 8 8.342 -10.290 -14.385 1.00 74.03 H new ATOM 117 N CYS A 9 2.037 -8.755 -11.855 1.00 34.24 N ATOM 118 CA CYS A 9 1.044 -9.812 -11.762 1.00 70.35 C ATOM 119 C CYS A 9 1.770 -11.157 -11.806 1.00 24.51 C ATOM 120 O CYS A 9 2.916 -11.235 -12.246 1.00 63.42 O ATOM 121 CB CYS A 9 -0.009 -9.696 -12.866 1.00 33.41 C ATOM 122 SG CYS A 9 -1.349 -10.944 -12.782 1.00 63.44 S ATOM 0 H CYS A 9 2.209 -8.413 -12.800 1.00 34.24 H new ATOM 0 HA CYS A 9 0.501 -9.724 -10.821 1.00 70.35 H new ATOM 0 HB2 CYS A 9 -0.454 -8.702 -12.822 1.00 33.41 H new ATOM 0 HB3 CYS A 9 0.487 -9.780 -13.833 1.00 33.41 H new ATOM 0 HG CYS A 9 -2.323 -10.486 -12.054 1.00 63.44 H new ATOM 127 N GLU A 10 1.074 -12.185 -11.343 1.00 31.22 N ATOM 128 CA GLU A 10 1.639 -13.524 -11.323 1.00 74.24 C ATOM 129 C GLU A 10 0.849 -14.447 -12.254 1.00 40.11 C ATOM 130 O GLU A 10 0.841 -15.663 -12.068 1.00 14.11 O ATOM 131 CB GLU A 10 1.674 -14.083 -9.899 1.00 24.00 C ATOM 132 CG GLU A 10 2.888 -13.552 -9.132 1.00 33.43 C ATOM 133 CD GLU A 10 4.182 -14.190 -9.643 1.00 73.31 C ATOM 134 OE1 GLU A 10 4.746 -13.568 -10.623 1.00 14.44 O ATOM 135 OE2 GLU A 10 4.610 -15.228 -9.119 1.00 34.02 O ATOM 0 H GLU A 10 0.124 -12.118 -10.979 1.00 31.22 H new ATOM 0 HA GLU A 10 2.667 -13.469 -11.683 1.00 74.24 H new ATOM 0 HB2 GLU A 10 0.759 -13.809 -9.374 1.00 24.00 H new ATOM 0 HB3 GLU A 10 1.708 -15.172 -9.932 1.00 24.00 H new ATOM 0 HG2 GLU A 10 2.945 -12.469 -9.240 1.00 33.43 H new ATOM 0 HG3 GLU A 10 2.771 -13.761 -8.069 1.00 33.43 H new ATOM 142 N LEU A 11 0.206 -13.833 -13.236 1.00 63.14 N ATOM 143 CA LEU A 11 -0.584 -14.584 -14.198 1.00 30.02 C ATOM 144 C LEU A 11 -0.245 -14.109 -15.612 1.00 34.50 C ATOM 145 O LEU A 11 0.498 -14.774 -16.332 1.00 73.15 O ATOM 146 CB LEU A 11 -2.073 -14.490 -13.857 1.00 20.12 C ATOM 147 CG LEU A 11 -2.434 -14.660 -12.380 1.00 54.14 C ATOM 148 CD1 LEU A 11 -3.952 -14.650 -12.184 1.00 14.51 C ATOM 149 CD2 LEU A 11 -1.790 -15.920 -11.799 1.00 11.52 C ATOM 0 H LEU A 11 0.216 -12.824 -13.387 1.00 63.14 H new ATOM 0 HA LEU A 11 -0.336 -15.644 -14.150 1.00 30.02 H new ATOM 0 HB2 LEU A 11 -2.442 -13.520 -14.192 1.00 20.12 H new ATOM 0 HB3 LEU A 11 -2.606 -15.249 -14.431 1.00 20.12 H new ATOM 0 HG LEU A 11 -2.031 -13.810 -11.829 1.00 54.14 H new ATOM 0 HD11 LEU A 11 -4.183 -14.772 -11.126 1.00 14.51 H new ATOM 0 HD12 LEU A 11 -4.358 -13.702 -12.537 1.00 14.51 H new ATOM 0 HD13 LEU A 11 -4.397 -15.468 -12.750 1.00 14.51 H new ATOM 0 HD21 LEU A 11 -2.063 -16.017 -10.748 1.00 11.52 H new ATOM 0 HD22 LEU A 11 -2.142 -16.794 -12.347 1.00 11.52 H new ATOM 0 HD23 LEU A 11 -0.706 -15.848 -11.887 1.00 11.52 H new ATOM 161 N CYS A 12 -0.806 -12.962 -15.967 1.00 22.41 N ATOM 162 CA CYS A 12 -0.573 -12.392 -17.282 1.00 13.41 C ATOM 163 C CYS A 12 0.881 -11.918 -17.349 1.00 13.30 C ATOM 164 O CYS A 12 1.574 -12.170 -18.334 1.00 10.14 O ATOM 165 CB CYS A 12 -1.556 -11.260 -17.590 1.00 3.22 C ATOM 166 SG CYS A 12 -1.779 -10.048 -16.237 1.00 43.33 S ATOM 0 H CYS A 12 -1.421 -12.413 -15.367 1.00 22.41 H new ATOM 0 HA CYS A 12 -0.743 -13.151 -18.046 1.00 13.41 H new ATOM 0 HB2 CYS A 12 -1.213 -10.732 -18.479 1.00 3.22 H new ATOM 0 HB3 CYS A 12 -2.525 -11.695 -17.832 1.00 3.22 H new ATOM 0 HG CYS A 12 -1.444 -10.594 -15.106 1.00 43.33 H new ATOM 171 N GLY A 13 1.299 -11.241 -16.290 1.00 71.34 N ATOM 172 CA GLY A 13 2.657 -10.731 -16.217 1.00 21.12 C ATOM 173 C GLY A 13 2.688 -9.219 -16.446 1.00 61.34 C ATOM 174 O GLY A 13 3.652 -8.691 -16.999 1.00 24.35 O ATOM 0 H GLY A 13 0.721 -11.034 -15.475 1.00 71.34 H new ATOM 0 HA2 GLY A 13 3.085 -10.963 -15.242 1.00 21.12 H new ATOM 0 HA3 GLY A 13 3.277 -11.228 -16.963 1.00 21.12 H new ATOM 178 N GLN A 14 1.621 -8.565 -16.012 1.00 0.35 N ATOM 179 CA GLN A 14 1.514 -7.124 -16.164 1.00 52.51 C ATOM 180 C GLN A 14 2.218 -6.414 -15.006 1.00 12.33 C ATOM 181 O GLN A 14 2.107 -6.835 -13.855 1.00 54.32 O ATOM 182 CB GLN A 14 0.049 -6.690 -16.264 1.00 24.04 C ATOM 183 CG GLN A 14 -0.063 -5.174 -16.440 1.00 70.53 C ATOM 184 CD GLN A 14 -1.119 -4.589 -15.500 1.00 20.50 C ATOM 185 OE1 GLN A 14 -0.825 -3.835 -14.588 1.00 22.01 O ATOM 186 NE2 GLN A 14 -2.361 -4.979 -15.772 1.00 65.43 N ATOM 0 H GLN A 14 0.823 -9.006 -15.555 1.00 0.35 H new ATOM 0 HA GLN A 14 2.008 -6.839 -17.093 1.00 52.51 H new ATOM 0 HB2 GLN A 14 -0.427 -7.194 -17.106 1.00 24.04 H new ATOM 0 HB3 GLN A 14 -0.487 -6.996 -15.365 1.00 24.04 H new ATOM 0 HG2 GLN A 14 0.903 -4.709 -16.242 1.00 70.53 H new ATOM 0 HG3 GLN A 14 -0.322 -4.942 -17.473 1.00 70.53 H new ATOM 0 HE21 GLN A 14 -2.537 -5.613 -16.552 1.00 65.43 H new ATOM 0 HE22 GLN A 14 -3.137 -4.644 -15.201 1.00 65.43 H new ATOM 195 N VAL A 15 2.927 -5.348 -15.350 1.00 24.33 N ATOM 196 CA VAL A 15 3.649 -4.576 -14.353 1.00 64.21 C ATOM 197 C VAL A 15 3.171 -3.124 -14.395 1.00 25.11 C ATOM 198 O VAL A 15 2.992 -2.556 -15.472 1.00 1.11 O ATOM 199 CB VAL A 15 5.157 -4.717 -14.574 1.00 54.35 C ATOM 200 CG1 VAL A 15 5.937 -3.821 -13.611 1.00 23.04 C ATOM 201 CG2 VAL A 15 5.597 -6.176 -14.446 1.00 33.03 C ATOM 0 H VAL A 15 3.017 -5.001 -16.305 1.00 24.33 H new ATOM 0 HA VAL A 15 3.444 -4.956 -13.352 1.00 64.21 H new ATOM 0 HB VAL A 15 5.379 -4.390 -15.590 1.00 54.35 H new ATOM 0 HG11 VAL A 15 7.006 -3.940 -13.788 1.00 23.04 H new ATOM 0 HG12 VAL A 15 5.656 -2.781 -13.773 1.00 23.04 H new ATOM 0 HG13 VAL A 15 5.706 -4.103 -12.584 1.00 23.04 H new ATOM 0 HG21 VAL A 15 6.673 -6.247 -14.608 1.00 33.03 H new ATOM 0 HG22 VAL A 15 5.355 -6.543 -13.449 1.00 33.03 H new ATOM 0 HG23 VAL A 15 5.078 -6.779 -15.190 1.00 33.03 H new ATOM 211 N VAL A 16 2.977 -2.563 -13.210 1.00 24.52 N ATOM 212 CA VAL A 16 2.524 -1.188 -13.098 1.00 34.41 C ATOM 213 C VAL A 16 3.203 -0.528 -11.896 1.00 62.21 C ATOM 214 O VAL A 16 3.731 -1.215 -11.022 1.00 52.34 O ATOM 215 CB VAL A 16 0.996 -1.146 -13.019 1.00 21.41 C ATOM 216 CG1 VAL A 16 0.367 -1.510 -14.365 1.00 33.53 C ATOM 217 CG2 VAL A 16 0.479 -2.060 -11.906 1.00 31.11 C ATOM 0 H VAL A 16 3.126 -3.037 -12.319 1.00 24.52 H new ATOM 0 HA VAL A 16 2.807 -0.619 -13.984 1.00 34.41 H new ATOM 0 HB VAL A 16 0.701 -0.125 -12.777 1.00 21.41 H new ATOM 0 HG11 VAL A 16 -0.719 -1.472 -14.281 1.00 33.53 H new ATOM 0 HG12 VAL A 16 0.697 -0.801 -15.124 1.00 33.53 H new ATOM 0 HG13 VAL A 16 0.674 -2.516 -14.650 1.00 33.53 H new ATOM 0 HG21 VAL A 16 -0.609 -2.011 -11.871 1.00 31.11 H new ATOM 0 HG22 VAL A 16 0.790 -3.086 -12.103 1.00 31.11 H new ATOM 0 HG23 VAL A 16 0.887 -1.735 -10.949 1.00 31.11 H new ATOM 227 N LYS A 17 3.167 0.796 -11.891 1.00 3.31 N ATOM 228 CA LYS A 17 3.773 1.556 -10.811 1.00 44.43 C ATOM 229 C LYS A 17 2.672 2.179 -9.951 1.00 53.41 C ATOM 230 O LYS A 17 1.519 2.260 -10.375 1.00 23.23 O ATOM 231 CB LYS A 17 4.769 2.577 -11.367 1.00 25.42 C ATOM 232 CG LYS A 17 5.948 2.770 -10.410 1.00 61.41 C ATOM 233 CD LYS A 17 6.361 4.241 -10.338 1.00 74.13 C ATOM 234 CE LYS A 17 7.667 4.406 -9.560 1.00 24.12 C ATOM 235 NZ LYS A 17 8.786 4.704 -10.482 1.00 43.40 N ATOM 0 H LYS A 17 2.728 1.362 -12.617 1.00 3.31 H new ATOM 0 HA LYS A 17 4.352 0.899 -10.162 1.00 44.43 H new ATOM 0 HB2 LYS A 17 5.135 2.242 -12.338 1.00 25.42 H new ATOM 0 HB3 LYS A 17 4.266 3.531 -11.527 1.00 25.42 H new ATOM 0 HG2 LYS A 17 5.676 2.416 -9.416 1.00 61.41 H new ATOM 0 HG3 LYS A 17 6.793 2.167 -10.742 1.00 61.41 H new ATOM 0 HD2 LYS A 17 6.481 4.638 -11.346 1.00 74.13 H new ATOM 0 HD3 LYS A 17 5.572 4.821 -9.859 1.00 74.13 H new ATOM 0 HE2 LYS A 17 7.564 5.210 -8.832 1.00 24.12 H new ATOM 0 HE3 LYS A 17 7.882 3.495 -9.001 1.00 24.12 H new ATOM 0 HZ1 LYS A 17 9.665 4.813 -9.937 1.00 43.40 H new ATOM 0 HZ2 LYS A 17 8.894 3.923 -11.161 1.00 43.40 H new ATOM 0 HZ3 LYS A 17 8.586 5.585 -10.997 1.00 43.40 H new ATOM 248 N VAL A 18 3.064 2.604 -8.759 1.00 3.12 N ATOM 249 CA VAL A 18 2.125 3.217 -7.836 1.00 15.22 C ATOM 250 C VAL A 18 2.482 4.693 -7.657 1.00 2.45 C ATOM 251 O VAL A 18 3.223 5.050 -6.742 1.00 44.12 O ATOM 252 CB VAL A 18 2.105 2.442 -6.517 1.00 25.33 C ATOM 253 CG1 VAL A 18 1.376 3.231 -5.427 1.00 41.05 C ATOM 254 CG2 VAL A 18 1.480 1.058 -6.703 1.00 4.52 C ATOM 0 H VAL A 18 4.020 2.536 -8.411 1.00 3.12 H new ATOM 0 HA VAL A 18 1.112 3.174 -8.237 1.00 15.22 H new ATOM 0 HB VAL A 18 3.137 2.303 -6.196 1.00 25.33 H new ATOM 0 HG11 VAL A 18 1.377 2.657 -4.500 1.00 41.05 H new ATOM 0 HG12 VAL A 18 1.883 4.182 -5.265 1.00 41.05 H new ATOM 0 HG13 VAL A 18 0.348 3.417 -5.738 1.00 41.05 H new ATOM 0 HG21 VAL A 18 1.478 0.529 -5.750 1.00 4.52 H new ATOM 0 HG22 VAL A 18 0.456 1.166 -7.060 1.00 4.52 H new ATOM 0 HG23 VAL A 18 2.060 0.492 -7.432 1.00 4.52 H new ATOM 264 N LEU A 19 1.938 5.513 -8.545 1.00 24.05 N ATOM 265 CA LEU A 19 2.190 6.944 -8.495 1.00 45.04 C ATOM 266 C LEU A 19 1.468 7.544 -7.288 1.00 40.04 C ATOM 267 O LEU A 19 2.018 8.396 -6.591 1.00 62.34 O ATOM 268 CB LEU A 19 1.814 7.600 -9.826 1.00 21.02 C ATOM 269 CG LEU A 19 2.951 8.300 -10.574 1.00 23.45 C ATOM 270 CD1 LEU A 19 4.076 7.316 -10.906 1.00 0.24 C ATOM 271 CD2 LEU A 19 2.428 9.015 -11.821 1.00 33.30 C ATOM 0 H LEU A 19 1.324 5.214 -9.303 1.00 24.05 H new ATOM 0 HA LEU A 19 3.254 7.139 -8.358 1.00 45.04 H new ATOM 0 HB2 LEU A 19 1.393 6.836 -10.479 1.00 21.02 H new ATOM 0 HB3 LEU A 19 1.026 8.329 -9.639 1.00 21.02 H new ATOM 0 HG LEU A 19 3.373 9.062 -9.919 1.00 23.45 H new ATOM 0 HD11 LEU A 19 4.871 7.839 -11.437 1.00 0.24 H new ATOM 0 HD12 LEU A 19 4.473 6.893 -9.983 1.00 0.24 H new ATOM 0 HD13 LEU A 19 3.685 6.515 -11.534 1.00 0.24 H new ATOM 0 HD21 LEU A 19 3.256 9.504 -12.334 1.00 33.30 H new ATOM 0 HD22 LEU A 19 1.965 8.289 -12.489 1.00 33.30 H new ATOM 0 HD23 LEU A 19 1.690 9.762 -11.529 1.00 33.30 H new ATOM 283 N GLU A 20 0.247 7.075 -7.075 1.00 41.14 N ATOM 284 CA GLU A 20 -0.556 7.555 -5.964 1.00 52.31 C ATOM 285 C GLU A 20 -1.408 6.418 -5.396 1.00 11.00 C ATOM 286 O GLU A 20 -2.318 5.926 -6.062 1.00 4.41 O ATOM 287 CB GLU A 20 -1.431 8.736 -6.390 1.00 2.23 C ATOM 288 CG GLU A 20 -0.681 10.060 -6.229 1.00 60.33 C ATOM 289 CD GLU A 20 -0.613 10.815 -7.557 1.00 40.44 C ATOM 290 OE1 GLU A 20 -1.649 11.026 -8.204 1.00 10.51 O ATOM 291 OE2 GLU A 20 0.570 11.191 -7.911 1.00 73.23 O ATOM 0 H GLU A 20 -0.205 6.367 -7.654 1.00 41.14 H new ATOM 0 HA GLU A 20 0.115 7.907 -5.181 1.00 52.31 H new ATOM 0 HB2 GLU A 20 -1.736 8.611 -7.429 1.00 2.23 H new ATOM 0 HB3 GLU A 20 -2.341 8.754 -5.790 1.00 2.23 H new ATOM 0 HG2 GLU A 20 -1.180 10.676 -5.481 1.00 60.33 H new ATOM 0 HG3 GLU A 20 0.328 9.869 -5.863 1.00 60.33 H new ATOM 298 N GLU A 21 -1.084 6.034 -4.170 1.00 22.13 N ATOM 299 CA GLU A 21 -1.807 4.964 -3.504 1.00 14.52 C ATOM 300 C GLU A 21 -3.316 5.169 -3.659 1.00 74.24 C ATOM 301 O GLU A 21 -3.779 6.293 -3.848 1.00 45.01 O ATOM 302 CB GLU A 21 -1.415 4.873 -2.028 1.00 74.32 C ATOM 303 CG GLU A 21 -1.869 6.118 -1.263 1.00 24.52 C ATOM 304 CD GLU A 21 -1.497 6.015 0.218 1.00 4.45 C ATOM 305 OE1 GLU A 21 -2.192 5.336 0.987 1.00 34.31 O ATOM 306 OE2 GLU A 21 -0.442 6.673 0.562 1.00 11.40 O ATOM 0 H GLU A 21 -0.330 6.445 -3.620 1.00 22.13 H new ATOM 0 HA GLU A 21 -1.537 4.019 -3.976 1.00 14.52 H new ATOM 0 HB2 GLU A 21 -1.863 3.985 -1.583 1.00 74.32 H new ATOM 0 HB3 GLU A 21 -0.334 4.762 -1.941 1.00 74.32 H new ATOM 0 HG2 GLU A 21 -1.407 7.005 -1.697 1.00 24.52 H new ATOM 0 HG3 GLU A 21 -2.948 6.238 -1.364 1.00 24.52 H new ATOM 313 N GLY A 22 -4.042 4.064 -3.574 1.00 35.35 N ATOM 314 CA GLY A 22 -5.488 4.107 -3.702 1.00 31.11 C ATOM 315 C GLY A 22 -6.168 3.708 -2.391 1.00 24.33 C ATOM 316 O GLY A 22 -5.589 3.862 -1.316 1.00 14.35 O ATOM 0 H GLY A 22 -3.655 3.133 -3.418 1.00 35.35 H new ATOM 0 HA2 GLY A 22 -5.801 5.111 -3.987 1.00 31.11 H new ATOM 0 HA3 GLY A 22 -5.806 3.435 -4.499 1.00 31.11 H new ATOM 320 N GLY A 23 -7.386 3.202 -2.521 1.00 62.55 N ATOM 321 CA GLY A 23 -8.150 2.779 -1.359 1.00 43.03 C ATOM 322 C GLY A 23 -8.184 1.253 -1.252 1.00 41.40 C ATOM 323 O GLY A 23 -7.847 0.693 -0.210 1.00 1.31 O ATOM 0 H GLY A 23 -7.863 3.075 -3.414 1.00 62.55 H new ATOM 0 HA2 GLY A 23 -7.709 3.201 -0.456 1.00 43.03 H new ATOM 0 HA3 GLY A 23 -9.167 3.165 -1.427 1.00 43.03 H new ATOM 327 N GLY A 24 -8.596 0.624 -2.343 1.00 25.02 N ATOM 328 CA GLY A 24 -8.678 -0.826 -2.384 1.00 55.34 C ATOM 329 C GLY A 24 -7.376 -1.435 -2.907 1.00 54.23 C ATOM 330 O GLY A 24 -6.377 -0.735 -3.062 1.00 72.24 O ATOM 0 H GLY A 24 -8.876 1.092 -3.205 1.00 25.02 H new ATOM 0 HA2 GLY A 24 -8.888 -1.210 -1.386 1.00 55.34 H new ATOM 0 HA3 GLY A 24 -9.508 -1.129 -3.023 1.00 55.34 H new ATOM 334 N THR A 25 -7.431 -2.734 -3.167 1.00 10.52 N ATOM 335 CA THR A 25 -6.268 -3.445 -3.670 1.00 44.32 C ATOM 336 C THR A 25 -6.297 -3.500 -5.199 1.00 44.30 C ATOM 337 O THR A 25 -7.366 -3.438 -5.806 1.00 25.42 O ATOM 338 CB THR A 25 -6.237 -4.826 -3.013 1.00 52.10 C ATOM 339 OG1 THR A 25 -4.973 -5.363 -3.392 1.00 34.24 O ATOM 340 CG2 THR A 25 -7.252 -5.791 -3.630 1.00 40.52 C ATOM 0 H THR A 25 -8.262 -3.311 -3.039 1.00 10.52 H new ATOM 0 HA THR A 25 -5.345 -2.926 -3.412 1.00 44.32 H new ATOM 0 HB THR A 25 -6.435 -4.724 -1.946 1.00 52.10 H new ATOM 0 HG1 THR A 25 -4.869 -6.258 -3.007 1.00 34.24 H new ATOM 0 HG21 THR A 25 -7.188 -6.756 -3.127 1.00 40.52 H new ATOM 0 HG22 THR A 25 -8.257 -5.386 -3.512 1.00 40.52 H new ATOM 0 HG23 THR A 25 -7.034 -5.919 -4.690 1.00 40.52 H new ATOM 348 N LEU A 26 -5.111 -3.615 -5.778 1.00 30.44 N ATOM 349 CA LEU A 26 -4.987 -3.680 -7.224 1.00 50.22 C ATOM 350 C LEU A 26 -5.256 -5.112 -7.691 1.00 52.10 C ATOM 351 O LEU A 26 -4.464 -6.014 -7.426 1.00 33.44 O ATOM 352 CB LEU A 26 -3.630 -3.132 -7.671 1.00 22.43 C ATOM 353 CG LEU A 26 -3.268 -1.737 -7.156 1.00 70.42 C ATOM 354 CD1 LEU A 26 -1.933 -1.268 -7.738 1.00 31.55 C ATOM 355 CD2 LEU A 26 -4.395 -0.741 -7.434 1.00 12.51 C ATOM 0 H LEU A 26 -4.227 -3.665 -5.272 1.00 30.44 H new ATOM 0 HA LEU A 26 -5.734 -3.044 -7.699 1.00 50.22 H new ATOM 0 HB2 LEU A 26 -2.855 -3.829 -7.350 1.00 22.43 H new ATOM 0 HB3 LEU A 26 -3.609 -3.112 -8.761 1.00 22.43 H new ATOM 0 HG LEU A 26 -3.147 -1.793 -6.074 1.00 70.42 H new ATOM 0 HD11 LEU A 26 -1.699 -0.274 -7.356 1.00 31.55 H new ATOM 0 HD12 LEU A 26 -1.145 -1.963 -7.448 1.00 31.55 H new ATOM 0 HD13 LEU A 26 -2.003 -1.232 -8.825 1.00 31.55 H new ATOM 0 HD21 LEU A 26 -4.112 0.242 -7.058 1.00 12.51 H new ATOM 0 HD22 LEU A 26 -4.572 -0.682 -8.508 1.00 12.51 H new ATOM 0 HD23 LEU A 26 -5.305 -1.073 -6.934 1.00 12.51 H new ATOM 367 N VAL A 27 -6.376 -5.274 -8.381 1.00 33.52 N ATOM 368 CA VAL A 27 -6.759 -6.582 -8.887 1.00 53.35 C ATOM 369 C VAL A 27 -6.376 -6.682 -10.364 1.00 71.44 C ATOM 370 O VAL A 27 -6.544 -5.727 -11.120 1.00 53.41 O ATOM 371 CB VAL A 27 -8.250 -6.823 -8.638 1.00 30.12 C ATOM 372 CG1 VAL A 27 -8.767 -7.985 -9.489 1.00 11.24 C ATOM 373 CG2 VAL A 27 -8.525 -7.066 -7.153 1.00 32.15 C ATOM 0 H VAL A 27 -7.030 -4.523 -8.601 1.00 33.52 H new ATOM 0 HA VAL A 27 -6.223 -7.370 -8.357 1.00 53.35 H new ATOM 0 HB VAL A 27 -8.789 -5.924 -8.936 1.00 30.12 H new ATOM 0 HG11 VAL A 27 -9.829 -8.135 -9.293 1.00 11.24 H new ATOM 0 HG12 VAL A 27 -8.622 -7.756 -10.545 1.00 11.24 H new ATOM 0 HG13 VAL A 27 -8.219 -8.893 -9.236 1.00 11.24 H new ATOM 0 HG21 VAL A 27 -9.591 -7.234 -7.003 1.00 32.15 H new ATOM 0 HG22 VAL A 27 -7.969 -7.942 -6.819 1.00 32.15 H new ATOM 0 HG23 VAL A 27 -8.211 -6.195 -6.578 1.00 32.15 H new ATOM 383 N CYS A 28 -5.869 -7.850 -10.733 1.00 32.01 N ATOM 384 CA CYS A 28 -5.461 -8.089 -12.107 1.00 40.42 C ATOM 385 C CYS A 28 -5.923 -9.491 -12.509 1.00 53.12 C ATOM 386 O CYS A 28 -5.725 -10.450 -11.764 1.00 75.44 O ATOM 387 CB CYS A 28 -3.951 -7.911 -12.288 1.00 34.43 C ATOM 388 SG CYS A 28 -3.370 -8.008 -14.020 1.00 70.00 S ATOM 0 H CYS A 28 -5.732 -8.641 -10.104 1.00 32.01 H new ATOM 0 HA CYS A 28 -5.928 -7.353 -12.761 1.00 40.42 H new ATOM 0 HB2 CYS A 28 -3.661 -6.944 -11.876 1.00 34.43 H new ATOM 0 HB3 CYS A 28 -3.437 -8.674 -11.704 1.00 34.43 H new ATOM 0 HG CYS A 28 -2.687 -9.101 -14.188 1.00 70.00 H new ATOM 393 N CYS A 29 -6.529 -9.565 -13.685 1.00 33.15 N ATOM 394 CA CYS A 29 -7.021 -10.834 -14.194 1.00 20.54 C ATOM 395 C CYS A 29 -7.655 -11.605 -13.033 1.00 63.05 C ATOM 396 O CYS A 29 -7.075 -12.567 -12.532 1.00 44.34 O ATOM 397 CB CYS A 29 -5.913 -11.638 -14.875 1.00 24.52 C ATOM 398 SG CYS A 29 -4.394 -11.852 -13.876 1.00 52.31 S ATOM 0 H CYS A 29 -6.690 -8.767 -14.300 1.00 33.15 H new ATOM 0 HA CYS A 29 -7.773 -10.653 -14.962 1.00 20.54 H new ATOM 0 HB2 CYS A 29 -6.304 -12.623 -15.132 1.00 24.52 H new ATOM 0 HB3 CYS A 29 -5.649 -11.146 -15.811 1.00 24.52 H new ATOM 0 HG CYS A 29 -4.641 -11.541 -12.638 1.00 52.31 H new ATOM 403 N GLY A 30 -8.836 -11.153 -12.641 1.00 35.32 N ATOM 404 CA GLY A 30 -9.555 -11.788 -11.549 1.00 14.01 C ATOM 405 C GLY A 30 -8.591 -12.261 -10.460 1.00 2.31 C ATOM 406 O GLY A 30 -8.753 -13.350 -9.911 1.00 64.43 O ATOM 0 H GLY A 30 -9.314 -10.355 -13.059 1.00 35.32 H new ATOM 0 HA2 GLY A 30 -10.273 -11.086 -11.125 1.00 14.01 H new ATOM 0 HA3 GLY A 30 -10.125 -12.636 -11.929 1.00 14.01 H new ATOM 410 N GLU A 31 -7.608 -11.418 -10.178 1.00 65.23 N ATOM 411 CA GLU A 31 -6.617 -11.736 -9.164 1.00 34.30 C ATOM 412 C GLU A 31 -6.183 -10.465 -8.429 1.00 20.52 C ATOM 413 O GLU A 31 -6.821 -9.421 -8.558 1.00 65.31 O ATOM 414 CB GLU A 31 -5.413 -12.452 -9.779 1.00 71.20 C ATOM 415 CG GLU A 31 -5.269 -13.866 -9.213 1.00 20.42 C ATOM 416 CD GLU A 31 -4.317 -13.883 -8.015 1.00 2.05 C ATOM 417 OE1 GLU A 31 -4.602 -13.250 -6.988 1.00 31.12 O ATOM 418 OE2 GLU A 31 -3.248 -14.587 -8.178 1.00 13.44 O ATOM 0 H GLU A 31 -7.477 -10.515 -10.634 1.00 65.23 H new ATOM 0 HA GLU A 31 -7.070 -12.414 -8.441 1.00 34.30 H new ATOM 0 HB2 GLU A 31 -5.528 -12.500 -10.862 1.00 71.20 H new ATOM 0 HB3 GLU A 31 -4.505 -11.882 -9.579 1.00 71.20 H new ATOM 0 HG2 GLU A 31 -6.246 -14.242 -8.911 1.00 20.42 H new ATOM 0 HG3 GLU A 31 -4.896 -14.536 -9.988 1.00 20.42 H new ATOM 425 N ASP A 32 -5.102 -10.597 -7.676 1.00 1.54 N ATOM 426 CA ASP A 32 -4.575 -9.472 -6.920 1.00 71.21 C ATOM 427 C ASP A 32 -3.086 -9.308 -7.231 1.00 33.12 C ATOM 428 O ASP A 32 -2.272 -10.148 -6.850 1.00 73.11 O ATOM 429 CB ASP A 32 -4.722 -9.703 -5.415 1.00 63.13 C ATOM 430 CG ASP A 32 -6.087 -10.233 -4.972 1.00 1.23 C ATOM 431 OD1 ASP A 32 -7.109 -9.541 -5.088 1.00 42.22 O ATOM 432 OD2 ASP A 32 -6.076 -11.427 -4.482 1.00 2.44 O ATOM 0 H ASP A 32 -4.576 -11.465 -7.572 1.00 1.54 H new ATOM 0 HA ASP A 32 -5.136 -8.582 -7.204 1.00 71.21 H new ATOM 0 HB2 ASP A 32 -3.954 -10.407 -5.094 1.00 63.13 H new ATOM 0 HB3 ASP A 32 -4.529 -8.763 -4.898 1.00 63.13 H new ATOM 437 N MET A 33 -2.775 -8.220 -7.918 1.00 44.55 N ATOM 438 CA MET A 33 -1.398 -7.934 -8.284 1.00 51.33 C ATOM 439 C MET A 33 -0.456 -8.167 -7.101 1.00 74.12 C ATOM 440 O MET A 33 -0.902 -8.266 -5.959 1.00 41.11 O ATOM 441 CB MET A 33 -1.284 -6.481 -8.749 1.00 44.44 C ATOM 442 CG MET A 33 -1.422 -6.379 -10.269 1.00 45.44 C ATOM 443 SD MET A 33 -0.363 -5.084 -10.893 1.00 45.24 S ATOM 444 CE MET A 33 -1.217 -3.651 -10.257 1.00 41.23 C ATOM 0 H MET A 33 -3.453 -7.525 -8.231 1.00 44.55 H new ATOM 0 HA MET A 33 -1.110 -8.607 -9.092 1.00 51.33 H new ATOM 0 HB2 MET A 33 -2.057 -5.880 -8.269 1.00 44.44 H new ATOM 0 HB3 MET A 33 -0.323 -6.071 -8.439 1.00 44.44 H new ATOM 0 HG2 MET A 33 -1.158 -7.330 -10.731 1.00 45.44 H new ATOM 0 HG3 MET A 33 -2.459 -6.172 -10.535 1.00 45.44 H new ATOM 0 HE1 MET A 33 -0.490 -2.936 -9.872 1.00 41.23 H new ATOM 0 HE2 MET A 33 -1.794 -3.187 -11.057 1.00 41.23 H new ATOM 0 HE3 MET A 33 -1.888 -3.954 -9.454 1.00 41.23 H new ATOM 454 N VAL A 34 0.828 -8.248 -7.415 1.00 44.03 N ATOM 455 CA VAL A 34 1.837 -8.467 -6.393 1.00 21.45 C ATOM 456 C VAL A 34 2.745 -7.239 -6.306 1.00 35.42 C ATOM 457 O VAL A 34 2.810 -6.444 -7.241 1.00 63.31 O ATOM 458 CB VAL A 34 2.603 -9.760 -6.683 1.00 1.33 C ATOM 459 CG1 VAL A 34 3.400 -10.211 -5.458 1.00 2.24 C ATOM 460 CG2 VAL A 34 1.658 -10.863 -7.159 1.00 33.41 C ATOM 0 H VAL A 34 1.193 -8.166 -8.364 1.00 44.03 H new ATOM 0 HA VAL A 34 1.370 -8.594 -5.416 1.00 21.45 H new ATOM 0 HB VAL A 34 3.311 -9.557 -7.487 1.00 1.33 H new ATOM 0 HG11 VAL A 34 3.935 -11.132 -5.691 1.00 2.24 H new ATOM 0 HG12 VAL A 34 4.115 -9.435 -5.183 1.00 2.24 H new ATOM 0 HG13 VAL A 34 2.719 -10.388 -4.626 1.00 2.24 H new ATOM 0 HG21 VAL A 34 2.229 -11.770 -7.358 1.00 33.41 H new ATOM 0 HG22 VAL A 34 0.915 -11.063 -6.387 1.00 33.41 H new ATOM 0 HG23 VAL A 34 1.156 -10.543 -8.072 1.00 33.41 H new ATOM 470 N LYS A 35 3.423 -7.124 -5.173 1.00 22.31 N ATOM 471 CA LYS A 35 4.325 -6.006 -4.952 1.00 63.41 C ATOM 472 C LYS A 35 5.770 -6.508 -4.982 1.00 35.34 C ATOM 473 O LYS A 35 6.096 -7.509 -4.345 1.00 31.31 O ATOM 474 CB LYS A 35 3.957 -5.268 -3.664 1.00 15.23 C ATOM 475 CG LYS A 35 4.919 -4.107 -3.403 1.00 34.44 C ATOM 476 CD LYS A 35 6.089 -4.552 -2.525 1.00 24.33 C ATOM 477 CE LYS A 35 7.195 -3.495 -2.508 1.00 0.43 C ATOM 478 NZ LYS A 35 7.378 -2.958 -1.140 1.00 73.13 N ATOM 0 H LYS A 35 3.366 -7.786 -4.399 1.00 22.31 H new ATOM 0 HA LYS A 35 4.226 -5.272 -5.752 1.00 63.41 H new ATOM 0 HB2 LYS A 35 2.937 -4.891 -3.736 1.00 15.23 H new ATOM 0 HB3 LYS A 35 3.982 -5.962 -2.823 1.00 15.23 H new ATOM 0 HG2 LYS A 35 5.296 -3.723 -4.351 1.00 34.44 H new ATOM 0 HG3 LYS A 35 4.385 -3.290 -2.917 1.00 34.44 H new ATOM 0 HD2 LYS A 35 5.738 -4.732 -1.509 1.00 24.33 H new ATOM 0 HD3 LYS A 35 6.489 -5.496 -2.896 1.00 24.33 H new ATOM 0 HE2 LYS A 35 8.129 -3.932 -2.862 1.00 0.43 H new ATOM 0 HE3 LYS A 35 6.943 -2.685 -3.192 1.00 0.43 H new ATOM 0 HZ1 LYS A 35 8.132 -2.242 -1.146 1.00 73.13 H new ATOM 0 HZ2 LYS A 35 6.490 -2.523 -0.816 1.00 73.13 H new ATOM 0 HZ3 LYS A 35 7.640 -3.731 -0.496 1.00 73.13 H new ATOM 491 N GLN A 36 6.597 -5.791 -5.726 1.00 54.13 N ATOM 492 CA GLN A 36 8.000 -6.151 -5.847 1.00 35.25 C ATOM 493 C GLN A 36 8.733 -5.878 -4.532 1.00 41.02 C ATOM 494 O GLN A 36 9.959 -5.785 -4.509 1.00 1.22 O ATOM 495 CB GLN A 36 8.659 -5.405 -7.008 1.00 25.23 C ATOM 496 CG GLN A 36 7.794 -5.476 -8.268 1.00 43.32 C ATOM 497 CD GLN A 36 7.808 -6.885 -8.864 1.00 44.14 C ATOM 498 OE1 GLN A 36 8.728 -7.283 -9.560 1.00 45.03 O ATOM 499 NE2 GLN A 36 6.741 -7.615 -8.554 1.00 10.32 N ATOM 0 H GLN A 36 6.323 -4.961 -6.252 1.00 54.13 H new ATOM 0 HA GLN A 36 8.065 -7.218 -6.061 1.00 35.25 H new ATOM 0 HB2 GLN A 36 8.819 -4.363 -6.731 1.00 25.23 H new ATOM 0 HB3 GLN A 36 9.640 -5.835 -7.211 1.00 25.23 H new ATOM 0 HG2 GLN A 36 6.770 -5.189 -8.027 1.00 43.32 H new ATOM 0 HG3 GLN A 36 8.160 -4.762 -9.005 1.00 43.32 H new ATOM 0 HE21 GLN A 36 6.006 -7.221 -7.966 1.00 10.32 H new ATOM 0 HE22 GLN A 36 6.657 -8.569 -8.904 1.00 10.32 H new ATOM 548 N GLY B 4 4.535 2.450 -20.724 1.00 72.33 N ATOM 549 CA GLY B 4 4.653 3.891 -20.578 1.00 70.21 C ATOM 550 C GLY B 4 3.276 4.544 -20.447 1.00 33.12 C ATOM 551 O GLY B 4 3.158 5.767 -20.499 1.00 74.41 O ATOM 0 HA2 GLY B 4 5.254 4.123 -19.699 1.00 70.21 H new ATOM 0 HA3 GLY B 4 5.175 4.306 -21.440 1.00 70.21 H new ATOM 555 N ASP B 5 2.269 3.698 -20.279 1.00 61.01 N ATOM 556 CA ASP B 5 0.905 4.178 -20.140 1.00 60.12 C ATOM 557 C ASP B 5 0.620 4.473 -18.666 1.00 64.12 C ATOM 558 O ASP B 5 1.218 3.863 -17.780 1.00 71.21 O ATOM 559 CB ASP B 5 -0.100 3.126 -20.614 1.00 62.45 C ATOM 560 CG ASP B 5 -0.414 3.161 -22.111 1.00 32.41 C ATOM 561 OD1 ASP B 5 0.597 3.398 -22.875 1.00 74.55 O ATOM 562 OD2 ASP B 5 -1.568 2.972 -22.525 1.00 60.21 O ATOM 0 H ASP B 5 2.371 2.684 -20.236 1.00 61.01 H new ATOM 0 HA ASP B 5 0.801 5.077 -20.748 1.00 60.12 H new ATOM 0 HB2 ASP B 5 0.285 2.138 -20.362 1.00 62.45 H new ATOM 0 HB3 ASP B 5 -1.029 3.257 -20.060 1.00 62.45 H new ATOM 567 N VAL B 6 -0.292 5.408 -18.448 1.00 72.23 N ATOM 568 CA VAL B 6 -0.663 5.791 -17.096 1.00 53.40 C ATOM 569 C VAL B 6 -2.157 5.533 -16.889 1.00 51.32 C ATOM 570 O VAL B 6 -2.970 5.839 -17.761 1.00 1.12 O ATOM 571 CB VAL B 6 -0.266 7.246 -16.837 1.00 33.14 C ATOM 572 CG1 VAL B 6 -1.239 7.915 -15.864 1.00 34.25 C ATOM 573 CG2 VAL B 6 1.172 7.339 -16.324 1.00 22.42 C ATOM 0 H VAL B 6 -0.785 5.912 -19.185 1.00 72.23 H new ATOM 0 HA VAL B 6 -0.125 5.186 -16.366 1.00 53.40 H new ATOM 0 HB VAL B 6 -0.319 7.781 -17.785 1.00 33.14 H new ATOM 0 HG11 VAL B 6 -0.934 8.948 -15.697 1.00 34.25 H new ATOM 0 HG12 VAL B 6 -2.244 7.897 -16.285 1.00 34.25 H new ATOM 0 HG13 VAL B 6 -1.233 7.377 -14.916 1.00 34.25 H new ATOM 0 HG21 VAL B 6 1.429 8.384 -16.148 1.00 22.42 H new ATOM 0 HG22 VAL B 6 1.263 6.781 -15.392 1.00 22.42 H new ATOM 0 HG23 VAL B 6 1.851 6.919 -17.066 1.00 22.42 H new ATOM 583 N TYR B 7 -2.473 4.973 -15.731 1.00 70.44 N ATOM 584 CA TYR B 7 -3.855 4.671 -15.399 1.00 32.51 C ATOM 585 C TYR B 7 -4.219 5.217 -14.017 1.00 32.51 C ATOM 586 O TYR B 7 -3.514 4.963 -13.040 1.00 52.33 O ATOM 587 CB TYR B 7 -3.959 3.145 -15.375 1.00 73.43 C ATOM 588 CG TYR B 7 -4.360 2.526 -16.717 1.00 11.24 C ATOM 589 CD1 TYR B 7 -3.532 2.659 -17.812 1.00 44.01 C ATOM 590 CD2 TYR B 7 -5.550 1.837 -16.831 1.00 53.30 C ATOM 591 CE1 TYR B 7 -3.909 2.077 -19.074 1.00 52.12 C ATOM 592 CE2 TYR B 7 -5.928 1.256 -18.094 1.00 4.35 C ATOM 593 CZ TYR B 7 -5.089 1.406 -19.152 1.00 65.45 C ATOM 594 OH TYR B 7 -5.445 0.856 -20.345 1.00 43.33 O ATOM 0 H TYR B 7 -1.796 4.720 -15.011 1.00 70.44 H new ATOM 0 HA TYR B 7 -4.532 5.125 -16.123 1.00 32.51 H new ATOM 0 HB2 TYR B 7 -2.999 2.731 -15.068 1.00 73.43 H new ATOM 0 HB3 TYR B 7 -4.688 2.853 -14.620 1.00 73.43 H new ATOM 0 HD1 TYR B 7 -2.601 3.199 -17.723 1.00 44.01 H new ATOM 0 HD2 TYR B 7 -6.198 1.733 -15.973 1.00 53.30 H new ATOM 0 HE1 TYR B 7 -3.269 2.171 -19.939 1.00 52.12 H new ATOM 0 HE2 TYR B 7 -6.856 0.714 -18.197 1.00 4.35 H new ATOM 0 HH TYR B 7 -6.311 0.407 -20.253 1.00 43.33 H new ATOM 604 N LYS B 8 -5.319 5.954 -13.977 1.00 64.02 N ATOM 605 CA LYS B 8 -5.784 6.538 -12.731 1.00 32.32 C ATOM 606 C LYS B 8 -7.244 6.141 -12.502 1.00 31.53 C ATOM 607 O LYS B 8 -7.935 5.736 -13.435 1.00 14.22 O ATOM 608 CB LYS B 8 -5.551 8.049 -12.728 1.00 1.25 C ATOM 609 CG LYS B 8 -5.939 8.660 -11.379 1.00 41.40 C ATOM 610 CD LYS B 8 -5.742 10.178 -11.388 1.00 62.10 C ATOM 611 CE LYS B 8 -7.083 10.905 -11.287 1.00 53.12 C ATOM 612 NZ LYS B 8 -7.214 11.572 -9.973 1.00 13.25 N ATOM 0 H LYS B 8 -5.902 6.160 -14.788 1.00 64.02 H new ATOM 0 HA LYS B 8 -5.210 6.149 -11.890 1.00 32.32 H new ATOM 0 HB2 LYS B 8 -4.502 8.260 -12.939 1.00 1.25 H new ATOM 0 HB3 LYS B 8 -6.135 8.512 -13.523 1.00 1.25 H new ATOM 0 HG2 LYS B 8 -6.980 8.426 -11.156 1.00 41.40 H new ATOM 0 HG3 LYS B 8 -5.335 8.216 -10.587 1.00 41.40 H new ATOM 0 HD2 LYS B 8 -5.102 10.470 -10.555 1.00 62.10 H new ATOM 0 HD3 LYS B 8 -5.230 10.477 -12.303 1.00 62.10 H new ATOM 0 HE2 LYS B 8 -7.164 11.643 -12.085 1.00 53.12 H new ATOM 0 HE3 LYS B 8 -7.899 10.196 -11.424 1.00 53.12 H new ATOM 0 HZ1 LYS B 8 -8.131 12.061 -9.922 1.00 13.25 H new ATOM 0 HZ2 LYS B 8 -7.158 10.861 -9.216 1.00 13.25 H new ATOM 0 HZ3 LYS B 8 -6.446 12.263 -9.857 1.00 13.25 H new ATOM 625 N CYS B 9 -7.669 6.268 -11.253 1.00 51.31 N ATOM 626 CA CYS B 9 -9.034 5.928 -10.888 1.00 72.33 C ATOM 627 C CYS B 9 -9.870 7.209 -10.905 1.00 51.45 C ATOM 628 O CYS B 9 -9.332 8.304 -11.065 1.00 45.24 O ATOM 629 CB CYS B 9 -9.099 5.223 -9.532 1.00 43.14 C ATOM 630 SG CYS B 9 -10.643 4.286 -9.226 1.00 45.51 S ATOM 0 H CYS B 9 -7.092 6.602 -10.481 1.00 51.31 H new ATOM 0 HA CYS B 9 -9.440 5.221 -11.611 1.00 72.33 H new ATOM 0 HB2 CYS B 9 -8.254 4.539 -9.453 1.00 43.14 H new ATOM 0 HB3 CYS B 9 -8.981 5.968 -8.745 1.00 43.14 H new ATOM 0 HG CYS B 9 -10.358 3.034 -9.024 1.00 45.51 H new ATOM 635 N GLU B 10 -11.172 7.031 -10.740 1.00 2.14 N ATOM 636 CA GLU B 10 -12.087 8.159 -10.733 1.00 53.30 C ATOM 637 C GLU B 10 -12.807 8.252 -9.386 1.00 73.25 C ATOM 638 O GLU B 10 -13.758 9.018 -9.239 1.00 0.14 O ATOM 639 CB GLU B 10 -13.090 8.058 -11.886 1.00 0.14 C ATOM 640 CG GLU B 10 -12.400 8.276 -13.233 1.00 61.41 C ATOM 641 CD GLU B 10 -11.778 9.671 -13.312 1.00 73.14 C ATOM 642 OE1 GLU B 10 -10.610 9.779 -12.778 1.00 24.30 O ATOM 643 OE2 GLU B 10 -12.397 10.595 -13.861 1.00 40.34 O ATOM 0 H GLU B 10 -11.615 6.122 -10.610 1.00 2.14 H new ATOM 0 HA GLU B 10 -11.509 9.072 -10.876 1.00 53.30 H new ATOM 0 HB2 GLU B 10 -13.568 7.078 -11.872 1.00 0.14 H new ATOM 0 HB3 GLU B 10 -13.878 8.799 -11.753 1.00 0.14 H new ATOM 0 HG2 GLU B 10 -11.627 7.521 -13.376 1.00 61.41 H new ATOM 0 HG3 GLU B 10 -13.122 8.150 -14.040 1.00 61.41 H new ATOM 650 N LEU B 11 -12.327 7.460 -8.439 1.00 52.51 N ATOM 651 CA LEU B 11 -12.913 7.443 -7.110 1.00 24.04 C ATOM 652 C LEU B 11 -11.796 7.424 -6.065 1.00 5.35 C ATOM 653 O LEU B 11 -11.607 8.396 -5.335 1.00 3.55 O ATOM 654 CB LEU B 11 -13.901 6.283 -6.975 1.00 22.45 C ATOM 655 CG LEU B 11 -14.090 5.725 -5.562 1.00 73.21 C ATOM 656 CD1 LEU B 11 -14.878 6.702 -4.687 1.00 63.21 C ATOM 657 CD2 LEU B 11 -14.740 4.340 -5.603 1.00 3.31 C ATOM 0 H LEU B 11 -11.539 6.825 -8.566 1.00 52.51 H new ATOM 0 HA LEU B 11 -13.495 8.349 -6.939 1.00 24.04 H new ATOM 0 HB2 LEU B 11 -14.871 6.613 -7.347 1.00 22.45 H new ATOM 0 HB3 LEU B 11 -13.570 5.472 -7.623 1.00 22.45 H new ATOM 0 HG LEU B 11 -13.107 5.607 -5.107 1.00 73.21 H new ATOM 0 HD11 LEU B 11 -14.998 6.281 -3.689 1.00 63.21 H new ATOM 0 HD12 LEU B 11 -14.339 7.647 -4.620 1.00 63.21 H new ATOM 0 HD13 LEU B 11 -15.860 6.875 -5.128 1.00 63.21 H new ATOM 0 HD21 LEU B 11 -14.863 3.966 -4.587 1.00 3.31 H new ATOM 0 HD22 LEU B 11 -15.715 4.410 -6.085 1.00 3.31 H new ATOM 0 HD23 LEU B 11 -14.105 3.657 -6.167 1.00 3.31 H new ATOM 669 N CYS B 12 -11.083 6.308 -6.026 1.00 44.41 N ATOM 670 CA CYS B 12 -9.989 6.149 -5.084 1.00 12.32 C ATOM 671 C CYS B 12 -8.880 7.133 -5.464 1.00 34.12 C ATOM 672 O CYS B 12 -7.946 7.349 -4.694 1.00 12.44 O ATOM 673 CB CYS B 12 -9.482 4.706 -5.042 1.00 44.41 C ATOM 674 SG CYS B 12 -8.501 4.196 -6.500 1.00 25.22 S ATOM 0 H CYS B 12 -11.242 5.504 -6.633 1.00 44.41 H new ATOM 0 HA CYS B 12 -10.340 6.370 -4.076 1.00 12.32 H new ATOM 0 HB2 CYS B 12 -8.873 4.576 -4.148 1.00 44.41 H new ATOM 0 HB3 CYS B 12 -10.338 4.038 -4.945 1.00 44.41 H new ATOM 0 HG CYS B 12 -9.283 4.086 -7.533 1.00 25.22 H new ATOM 679 N GLY B 13 -9.021 7.704 -6.651 1.00 32.22 N ATOM 680 CA GLY B 13 -8.044 8.659 -7.143 1.00 41.34 C ATOM 681 C GLY B 13 -6.629 8.080 -7.078 1.00 72.30 C ATOM 682 O GLY B 13 -5.698 8.753 -6.641 1.00 12.23 O ATOM 0 H GLY B 13 -9.798 7.523 -7.287 1.00 32.22 H new ATOM 0 HA2 GLY B 13 -8.282 8.931 -8.171 1.00 41.34 H new ATOM 0 HA3 GLY B 13 -8.094 9.573 -6.551 1.00 41.34 H new ATOM 686 N GLN B 14 -6.514 6.836 -7.519 1.00 63.22 N ATOM 687 CA GLN B 14 -5.229 6.157 -7.517 1.00 3.31 C ATOM 688 C GLN B 14 -4.556 6.290 -8.885 1.00 1.13 C ATOM 689 O GLN B 14 -5.208 6.147 -9.917 1.00 41.25 O ATOM 690 CB GLN B 14 -5.385 4.688 -7.123 1.00 32.22 C ATOM 691 CG GLN B 14 -4.095 3.909 -7.385 1.00 64.42 C ATOM 692 CD GLN B 14 -3.775 2.967 -6.222 1.00 75.05 C ATOM 693 OE1 GLN B 14 -2.787 3.113 -5.524 1.00 44.30 O ATOM 694 NE2 GLN B 14 -4.668 1.994 -6.054 1.00 62.14 N ATOM 0 H GLN B 14 -7.289 6.280 -7.880 1.00 63.22 H new ATOM 0 HA GLN B 14 -4.591 6.632 -6.772 1.00 3.31 H new ATOM 0 HB2 GLN B 14 -5.649 4.617 -6.068 1.00 32.22 H new ATOM 0 HB3 GLN B 14 -6.204 4.242 -7.687 1.00 32.22 H new ATOM 0 HG2 GLN B 14 -4.194 3.334 -8.306 1.00 64.42 H new ATOM 0 HG3 GLN B 14 -3.269 4.605 -7.531 1.00 64.42 H new ATOM 0 HE21 GLN B 14 -5.474 1.929 -6.675 1.00 62.14 H new ATOM 0 HE22 GLN B 14 -4.546 1.314 -5.304 1.00 62.14 H new ATOM 703 N VAL B 15 -3.259 6.562 -8.847 1.00 23.32 N ATOM 704 CA VAL B 15 -2.491 6.714 -10.071 1.00 3.11 C ATOM 705 C VAL B 15 -1.401 5.643 -10.121 1.00 32.41 C ATOM 706 O VAL B 15 -0.690 5.429 -9.141 1.00 65.31 O ATOM 707 CB VAL B 15 -1.935 8.137 -10.165 1.00 11.32 C ATOM 708 CG1 VAL B 15 -1.096 8.315 -11.432 1.00 33.32 C ATOM 709 CG2 VAL B 15 -3.061 9.171 -10.102 1.00 75.45 C ATOM 0 H VAL B 15 -2.721 6.681 -7.988 1.00 23.32 H new ATOM 0 HA VAL B 15 -3.129 6.569 -10.943 1.00 3.11 H new ATOM 0 HB VAL B 15 -1.283 8.300 -9.307 1.00 11.32 H new ATOM 0 HG11 VAL B 15 -0.713 9.335 -11.474 1.00 33.32 H new ATOM 0 HG12 VAL B 15 -0.261 7.614 -11.417 1.00 33.32 H new ATOM 0 HG13 VAL B 15 -1.715 8.123 -12.308 1.00 33.32 H new ATOM 0 HG21 VAL B 15 -2.639 10.173 -10.171 1.00 75.45 H new ATOM 0 HG22 VAL B 15 -3.750 9.010 -10.931 1.00 75.45 H new ATOM 0 HG23 VAL B 15 -3.598 9.067 -9.159 1.00 75.45 H new ATOM 719 N VAL B 16 -1.303 4.996 -11.274 1.00 12.22 N ATOM 720 CA VAL B 16 -0.312 3.952 -11.465 1.00 24.43 C ATOM 721 C VAL B 16 0.270 4.059 -12.875 1.00 63.31 C ATOM 722 O VAL B 16 -0.307 4.714 -13.741 1.00 1.54 O ATOM 723 CB VAL B 16 -0.932 2.583 -11.176 1.00 75.04 C ATOM 724 CG1 VAL B 16 -1.158 2.388 -9.676 1.00 12.15 C ATOM 725 CG2 VAL B 16 -2.235 2.395 -11.956 1.00 55.43 C ATOM 0 H VAL B 16 -1.895 5.176 -12.085 1.00 12.22 H new ATOM 0 HA VAL B 16 0.513 4.075 -10.763 1.00 24.43 H new ATOM 0 HB VAL B 16 -0.229 1.820 -11.510 1.00 75.04 H new ATOM 0 HG11 VAL B 16 -1.599 1.407 -9.499 1.00 12.15 H new ATOM 0 HG12 VAL B 16 -0.204 2.457 -9.152 1.00 12.15 H new ATOM 0 HG13 VAL B 16 -1.832 3.161 -9.306 1.00 12.15 H new ATOM 0 HG21 VAL B 16 -2.655 1.414 -11.732 1.00 55.43 H new ATOM 0 HG22 VAL B 16 -2.947 3.169 -11.667 1.00 55.43 H new ATOM 0 HG23 VAL B 16 -2.033 2.468 -13.025 1.00 55.43 H new ATOM 735 N LYS B 17 1.406 3.404 -13.063 1.00 62.44 N ATOM 736 CA LYS B 17 2.073 3.417 -14.355 1.00 11.23 C ATOM 737 C LYS B 17 1.967 2.031 -14.993 1.00 25.40 C ATOM 738 O LYS B 17 1.586 1.066 -14.332 1.00 14.33 O ATOM 739 CB LYS B 17 3.511 3.919 -14.210 1.00 24.44 C ATOM 740 CG LYS B 17 3.948 4.697 -15.452 1.00 1.21 C ATOM 741 CD LYS B 17 5.373 4.319 -15.863 1.00 62.42 C ATOM 742 CE LYS B 17 5.527 4.335 -17.385 1.00 62.03 C ATOM 743 NZ LYS B 17 6.923 4.025 -17.768 1.00 33.13 N ATOM 0 H LYS B 17 1.882 2.861 -12.343 1.00 62.44 H new ATOM 0 HA LYS B 17 1.582 4.117 -15.030 1.00 11.23 H new ATOM 0 HB2 LYS B 17 3.590 4.558 -13.330 1.00 24.44 H new ATOM 0 HB3 LYS B 17 4.181 3.074 -14.052 1.00 24.44 H new ATOM 0 HG2 LYS B 17 3.262 4.492 -16.274 1.00 1.21 H new ATOM 0 HG3 LYS B 17 3.895 5.767 -15.252 1.00 1.21 H new ATOM 0 HD2 LYS B 17 6.081 5.016 -15.415 1.00 62.42 H new ATOM 0 HD3 LYS B 17 5.615 3.328 -15.480 1.00 62.42 H new ATOM 0 HE2 LYS B 17 4.851 3.607 -17.833 1.00 62.03 H new ATOM 0 HE3 LYS B 17 5.245 5.313 -17.775 1.00 62.03 H new ATOM 0 HZ1 LYS B 17 7.142 4.478 -18.678 1.00 33.13 H new ATOM 0 HZ2 LYS B 17 7.571 4.384 -17.038 1.00 33.13 H new ATOM 0 HZ3 LYS B 17 7.038 2.995 -17.857 1.00 33.13 H new ATOM 756 N VAL B 18 2.312 1.975 -16.270 1.00 70.24 N ATOM 757 CA VAL B 18 2.260 0.723 -17.006 1.00 30.31 C ATOM 758 C VAL B 18 3.677 0.322 -17.421 1.00 63.21 C ATOM 759 O VAL B 18 4.135 0.681 -18.504 1.00 42.43 O ATOM 760 CB VAL B 18 1.303 0.851 -18.193 1.00 33.14 C ATOM 761 CG1 VAL B 18 1.444 -0.340 -19.142 1.00 51.03 C ATOM 762 CG2 VAL B 18 -0.143 1.005 -17.716 1.00 64.51 C ATOM 0 H VAL B 18 2.629 2.777 -16.815 1.00 70.24 H new ATOM 0 HA VAL B 18 1.867 -0.074 -16.375 1.00 30.31 H new ATOM 0 HB VAL B 18 1.572 1.752 -18.745 1.00 33.14 H new ATOM 0 HG11 VAL B 18 0.753 -0.224 -19.977 1.00 51.03 H new ATOM 0 HG12 VAL B 18 2.465 -0.385 -19.520 1.00 51.03 H new ATOM 0 HG13 VAL B 18 1.215 -1.261 -18.606 1.00 51.03 H new ATOM 0 HG21 VAL B 18 -0.803 1.094 -18.579 1.00 64.51 H new ATOM 0 HG22 VAL B 18 -0.428 0.131 -17.130 1.00 64.51 H new ATOM 0 HG23 VAL B 18 -0.229 1.900 -17.099 1.00 64.51 H new ATOM 772 N LEU B 19 4.332 -0.418 -16.538 1.00 34.54 N ATOM 773 CA LEU B 19 5.686 -0.873 -16.800 1.00 4.11 C ATOM 774 C LEU B 19 5.657 -1.964 -17.872 1.00 14.43 C ATOM 775 O LEU B 19 6.503 -1.986 -18.764 1.00 42.23 O ATOM 776 CB LEU B 19 6.366 -1.307 -15.499 1.00 71.14 C ATOM 777 CG LEU B 19 7.732 -0.679 -15.215 1.00 22.03 C ATOM 778 CD1 LEU B 19 7.836 -0.230 -13.756 1.00 25.24 C ATOM 779 CD2 LEU B 19 8.865 -1.631 -15.604 1.00 25.43 C ATOM 0 H LEU B 19 3.949 -0.714 -15.640 1.00 34.54 H new ATOM 0 HA LEU B 19 6.292 -0.057 -17.194 1.00 4.11 H new ATOM 0 HB2 LEU B 19 5.700 -1.072 -14.668 1.00 71.14 H new ATOM 0 HB3 LEU B 19 6.483 -2.391 -15.517 1.00 71.14 H new ATOM 0 HG LEU B 19 7.834 0.212 -15.834 1.00 22.03 H new ATOM 0 HD11 LEU B 19 8.816 0.213 -13.581 1.00 25.24 H new ATOM 0 HD12 LEU B 19 7.062 0.508 -13.546 1.00 25.24 H new ATOM 0 HD13 LEU B 19 7.704 -1.091 -13.100 1.00 25.24 H new ATOM 0 HD21 LEU B 19 9.825 -1.160 -15.392 1.00 25.43 H new ATOM 0 HD22 LEU B 19 8.779 -2.553 -15.030 1.00 25.43 H new ATOM 0 HD23 LEU B 19 8.800 -1.859 -16.668 1.00 25.43 H new ATOM 791 N GLU B 20 4.672 -2.842 -17.750 1.00 41.43 N ATOM 792 CA GLU B 20 4.521 -3.933 -18.697 1.00 54.42 C ATOM 793 C GLU B 20 3.041 -4.166 -19.005 1.00 74.32 C ATOM 794 O GLU B 20 2.227 -4.304 -18.093 1.00 24.33 O ATOM 795 CB GLU B 20 5.180 -5.210 -18.174 1.00 63.02 C ATOM 796 CG GLU B 20 6.704 -5.074 -18.163 1.00 65.42 C ATOM 797 CD GLU B 20 7.305 -5.740 -16.923 1.00 64.31 C ATOM 798 OE1 GLU B 20 7.610 -6.985 -17.067 1.00 23.42 O ATOM 799 OE2 GLU B 20 7.464 -5.085 -15.883 1.00 14.02 O ATOM 0 H GLU B 20 3.971 -2.820 -17.010 1.00 41.43 H new ATOM 0 HA GLU B 20 5.026 -3.657 -19.623 1.00 54.42 H new ATOM 0 HB2 GLU B 20 4.823 -5.422 -17.166 1.00 63.02 H new ATOM 0 HB3 GLU B 20 4.891 -6.055 -18.799 1.00 63.02 H new ATOM 0 HG2 GLU B 20 7.120 -5.529 -19.062 1.00 65.42 H new ATOM 0 HG3 GLU B 20 6.979 -4.019 -18.183 1.00 65.42 H new ATOM 806 N GLU B 21 2.735 -4.205 -20.294 1.00 71.13 N ATOM 807 CA GLU B 21 1.367 -4.419 -20.733 1.00 60.42 C ATOM 808 C GLU B 21 0.717 -5.539 -19.918 1.00 22.25 C ATOM 809 O GLU B 21 1.411 -6.324 -19.272 1.00 32.15 O ATOM 810 CB GLU B 21 1.314 -4.731 -22.230 1.00 54.10 C ATOM 811 CG GLU B 21 1.776 -3.529 -23.056 1.00 13.21 C ATOM 812 CD GLU B 21 2.454 -3.980 -24.351 1.00 31.40 C ATOM 813 OE1 GLU B 21 3.576 -4.508 -24.311 1.00 11.10 O ATOM 814 OE2 GLU B 21 1.774 -3.769 -25.426 1.00 50.55 O ATOM 0 H GLU B 21 3.412 -4.092 -21.049 1.00 71.13 H new ATOM 0 HA GLU B 21 0.805 -3.500 -20.566 1.00 60.42 H new ATOM 0 HB2 GLU B 21 1.946 -5.592 -22.449 1.00 54.10 H new ATOM 0 HB3 GLU B 21 0.297 -5.002 -22.513 1.00 54.10 H new ATOM 0 HG2 GLU B 21 0.921 -2.895 -23.291 1.00 13.21 H new ATOM 0 HG3 GLU B 21 2.469 -2.926 -22.470 1.00 13.21 H new ATOM 821 N GLY B 22 -0.606 -5.578 -19.974 1.00 5.14 N ATOM 822 CA GLY B 22 -1.356 -6.588 -19.247 1.00 71.33 C ATOM 823 C GLY B 22 -2.583 -7.038 -20.045 1.00 3.54 C ATOM 824 O GLY B 22 -3.353 -6.208 -20.527 1.00 23.21 O ATOM 0 H GLY B 22 -1.178 -4.927 -20.512 1.00 5.14 H new ATOM 0 HA2 GLY B 22 -0.715 -7.446 -19.043 1.00 71.33 H new ATOM 0 HA3 GLY B 22 -1.671 -6.189 -18.283 1.00 71.33 H new ATOM 828 N GLY B 23 -2.726 -8.350 -20.158 1.00 50.20 N ATOM 829 CA GLY B 23 -3.846 -8.920 -20.888 1.00 64.24 C ATOM 830 C GLY B 23 -5.043 -9.150 -19.964 1.00 52.23 C ATOM 831 O GLY B 23 -5.725 -10.168 -20.067 1.00 61.03 O ATOM 0 H GLY B 23 -2.085 -9.035 -19.757 1.00 50.20 H new ATOM 0 HA2 GLY B 23 -4.132 -8.252 -21.701 1.00 64.24 H new ATOM 0 HA3 GLY B 23 -3.546 -9.864 -21.342 1.00 64.24 H new ATOM 835 N GLY B 24 -5.262 -8.186 -19.082 1.00 34.54 N ATOM 836 CA GLY B 24 -6.366 -8.272 -18.139 1.00 44.23 C ATOM 837 C GLY B 24 -6.966 -6.890 -17.872 1.00 4.11 C ATOM 838 O GLY B 24 -6.889 -6.001 -18.720 1.00 0.11 O ATOM 0 H GLY B 24 -4.695 -7.342 -19.000 1.00 34.54 H new ATOM 0 HA2 GLY B 24 -7.135 -8.937 -18.533 1.00 44.23 H new ATOM 0 HA3 GLY B 24 -6.017 -8.708 -17.203 1.00 44.23 H new ATOM 842 N THR B 25 -7.551 -6.752 -16.691 1.00 65.01 N ATOM 843 CA THR B 25 -8.164 -5.494 -16.303 1.00 2.34 C ATOM 844 C THR B 25 -7.556 -4.987 -14.993 1.00 41.31 C ATOM 845 O THR B 25 -7.250 -5.776 -14.099 1.00 55.55 O ATOM 846 CB THR B 25 -9.676 -5.709 -16.227 1.00 55.10 C ATOM 847 OG1 THR B 25 -10.086 -5.779 -17.590 1.00 50.01 O ATOM 848 CG2 THR B 25 -10.415 -4.485 -15.680 1.00 24.12 C ATOM 0 H THR B 25 -7.613 -7.491 -15.991 1.00 65.01 H new ATOM 0 HA THR B 25 -7.968 -4.715 -17.039 1.00 2.34 H new ATOM 0 HB THR B 25 -9.888 -6.573 -15.598 1.00 55.10 H new ATOM 0 HG1 THR B 25 -11.055 -5.919 -17.633 1.00 50.01 H new ATOM 0 HG21 THR B 25 -11.485 -4.691 -15.647 1.00 24.12 H new ATOM 0 HG22 THR B 25 -10.057 -4.263 -14.675 1.00 24.12 H new ATOM 0 HG23 THR B 25 -10.230 -3.629 -16.328 1.00 24.12 H new ATOM 856 N LEU B 26 -7.398 -3.673 -14.921 1.00 33.44 N ATOM 857 CA LEU B 26 -6.833 -3.052 -13.735 1.00 52.53 C ATOM 858 C LEU B 26 -7.966 -2.599 -12.812 1.00 43.21 C ATOM 859 O LEU B 26 -8.431 -1.464 -12.905 1.00 15.23 O ATOM 860 CB LEU B 26 -5.872 -1.927 -14.127 1.00 31.31 C ATOM 861 CG LEU B 26 -4.472 -2.362 -14.565 1.00 23.34 C ATOM 862 CD1 LEU B 26 -3.614 -1.153 -14.939 1.00 63.22 C ATOM 863 CD2 LEU B 26 -3.806 -3.228 -13.492 1.00 52.24 C ATOM 0 H LEU B 26 -7.651 -3.022 -15.664 1.00 33.44 H new ATOM 0 HA LEU B 26 -6.235 -3.772 -13.176 1.00 52.53 H new ATOM 0 HB2 LEU B 26 -6.324 -1.356 -14.938 1.00 31.31 H new ATOM 0 HB3 LEU B 26 -5.772 -1.250 -13.279 1.00 31.31 H new ATOM 0 HG LEU B 26 -4.570 -2.976 -15.460 1.00 23.34 H new ATOM 0 HD11 LEU B 26 -2.624 -1.490 -15.246 1.00 63.22 H new ATOM 0 HD12 LEU B 26 -4.085 -0.613 -15.760 1.00 63.22 H new ATOM 0 HD13 LEU B 26 -3.521 -0.493 -14.077 1.00 63.22 H new ATOM 0 HD21 LEU B 26 -2.812 -3.524 -13.828 1.00 52.24 H new ATOM 0 HD22 LEU B 26 -3.721 -2.659 -12.566 1.00 52.24 H new ATOM 0 HD23 LEU B 26 -4.410 -4.118 -13.317 1.00 52.24 H new ATOM 875 N VAL B 27 -8.376 -3.510 -11.942 1.00 2.31 N ATOM 876 CA VAL B 27 -9.446 -3.218 -11.002 1.00 72.35 C ATOM 877 C VAL B 27 -8.853 -2.587 -9.741 1.00 32.34 C ATOM 878 O VAL B 27 -7.692 -2.825 -9.410 1.00 52.03 O ATOM 879 CB VAL B 27 -10.250 -4.488 -10.714 1.00 62.43 C ATOM 880 CG1 VAL B 27 -11.004 -4.370 -9.389 1.00 52.31 C ATOM 881 CG2 VAL B 27 -11.208 -4.804 -11.865 1.00 5.32 C ATOM 0 H VAL B 27 -7.987 -4.450 -11.868 1.00 2.31 H new ATOM 0 HA VAL B 27 -10.144 -2.497 -11.429 1.00 72.35 H new ATOM 0 HB VAL B 27 -9.548 -5.317 -10.627 1.00 62.43 H new ATOM 0 HG11 VAL B 27 -11.567 -5.285 -9.208 1.00 52.31 H new ATOM 0 HG12 VAL B 27 -10.292 -4.215 -8.578 1.00 52.31 H new ATOM 0 HG13 VAL B 27 -11.691 -3.525 -9.435 1.00 52.31 H new ATOM 0 HG21 VAL B 27 -11.767 -5.711 -11.635 1.00 5.32 H new ATOM 0 HG22 VAL B 27 -11.902 -3.974 -11.999 1.00 5.32 H new ATOM 0 HG23 VAL B 27 -10.638 -4.952 -12.782 1.00 5.32 H new ATOM 891 N CYS B 28 -9.677 -1.795 -9.071 1.00 42.14 N ATOM 892 CA CYS B 28 -9.248 -1.128 -7.853 1.00 13.23 C ATOM 893 C CYS B 28 -10.476 -0.494 -7.195 1.00 64.22 C ATOM 894 O CYS B 28 -11.258 0.186 -7.857 1.00 21.22 O ATOM 895 CB CYS B 28 -8.153 -0.097 -8.129 1.00 4.14 C ATOM 896 SG CYS B 28 -8.740 1.466 -8.878 1.00 63.32 S ATOM 0 H CYS B 28 -10.639 -1.600 -9.348 1.00 42.14 H new ATOM 0 HA CYS B 28 -8.807 -1.856 -7.172 1.00 13.23 H new ATOM 0 HB2 CYS B 28 -7.646 0.134 -7.192 1.00 4.14 H new ATOM 0 HB3 CYS B 28 -7.411 -0.544 -8.791 1.00 4.14 H new ATOM 0 HG CYS B 28 -8.587 2.438 -8.029 1.00 63.32 H new ATOM 901 N CYS B 29 -10.606 -0.741 -5.900 1.00 33.12 N ATOM 902 CA CYS B 29 -11.725 -0.203 -5.145 1.00 51.12 C ATOM 903 C CYS B 29 -13.011 -0.485 -5.925 1.00 21.54 C ATOM 904 O CYS B 29 -13.677 0.440 -6.387 1.00 11.15 O ATOM 905 CB CYS B 29 -11.548 1.289 -4.857 1.00 72.50 C ATOM 906 SG CYS B 29 -11.782 2.384 -6.305 1.00 24.32 S ATOM 0 H CYS B 29 -9.955 -1.306 -5.354 1.00 33.12 H new ATOM 0 HA CYS B 29 -11.778 -0.690 -4.171 1.00 51.12 H new ATOM 0 HB2 CYS B 29 -12.255 1.581 -4.080 1.00 72.50 H new ATOM 0 HB3 CYS B 29 -10.548 1.451 -4.455 1.00 72.50 H new ATOM 0 HG CYS B 29 -11.427 1.756 -7.386 1.00 24.32 H new ATOM 911 N GLY B 30 -13.322 -1.768 -6.048 1.00 44.55 N ATOM 912 CA GLY B 30 -14.515 -2.183 -6.765 1.00 40.24 C ATOM 913 C GLY B 30 -14.776 -1.275 -7.969 1.00 15.24 C ATOM 914 O GLY B 30 -15.927 -0.999 -8.303 1.00 53.22 O ATOM 0 H GLY B 30 -12.768 -2.533 -5.663 1.00 44.55 H new ATOM 0 HA2 GLY B 30 -14.402 -3.214 -7.100 1.00 40.24 H new ATOM 0 HA3 GLY B 30 -15.374 -2.159 -6.094 1.00 40.24 H new ATOM 918 N GLU B 31 -13.689 -0.835 -8.585 1.00 15.22 N ATOM 919 CA GLU B 31 -13.786 0.036 -9.743 1.00 53.43 C ATOM 920 C GLU B 31 -12.624 -0.224 -10.703 1.00 20.31 C ATOM 921 O GLU B 31 -11.471 -0.306 -10.280 1.00 32.02 O ATOM 922 CB GLU B 31 -13.830 1.506 -9.321 1.00 52.45 C ATOM 923 CG GLU B 31 -13.603 2.428 -10.522 1.00 63.21 C ATOM 924 CD GLU B 31 -13.695 3.899 -10.109 1.00 25.41 C ATOM 925 OE1 GLU B 31 -14.455 4.238 -9.191 1.00 32.12 O ATOM 926 OE2 GLU B 31 -12.939 4.701 -10.779 1.00 23.11 O ATOM 0 H GLU B 31 -12.736 -1.066 -8.304 1.00 15.22 H new ATOM 0 HA GLU B 31 -14.717 -0.187 -10.263 1.00 53.43 H new ATOM 0 HB2 GLU B 31 -14.794 1.728 -8.864 1.00 52.45 H new ATOM 0 HB3 GLU B 31 -13.068 1.694 -8.564 1.00 52.45 H new ATOM 0 HG2 GLU B 31 -12.624 2.229 -10.958 1.00 63.21 H new ATOM 0 HG3 GLU B 31 -14.344 2.216 -11.293 1.00 63.21 H new ATOM 933 N ASP B 32 -12.966 -0.350 -11.977 1.00 10.52 N ATOM 934 CA ASP B 32 -11.965 -0.600 -13.000 1.00 40.23 C ATOM 935 C ASP B 32 -11.226 0.703 -13.313 1.00 42.24 C ATOM 936 O ASP B 32 -11.734 1.546 -14.051 1.00 4.13 O ATOM 937 CB ASP B 32 -12.611 -1.099 -14.292 1.00 75.25 C ATOM 938 CG ASP B 32 -13.941 -0.433 -14.650 1.00 53.55 C ATOM 939 OD1 ASP B 32 -13.976 0.723 -15.099 1.00 21.31 O ATOM 940 OD2 ASP B 32 -14.988 -1.159 -14.449 1.00 23.32 O ATOM 0 H ASP B 32 -13.923 -0.284 -12.324 1.00 10.52 H new ATOM 0 HA ASP B 32 -11.280 -1.359 -12.623 1.00 40.23 H new ATOM 0 HB2 ASP B 32 -11.912 -0.944 -15.113 1.00 75.25 H new ATOM 0 HB3 ASP B 32 -12.771 -2.174 -14.209 1.00 75.25 H new ATOM 945 N MET B 33 -10.039 0.825 -12.738 1.00 3.33 N ATOM 946 CA MET B 33 -9.225 2.011 -12.947 1.00 54.43 C ATOM 947 C MET B 33 -9.253 2.445 -14.415 1.00 34.43 C ATOM 948 O MET B 33 -9.102 1.617 -15.313 1.00 14.34 O ATOM 949 CB MET B 33 -7.782 1.721 -12.529 1.00 71.50 C ATOM 950 CG MET B 33 -7.203 2.880 -11.716 1.00 21.44 C ATOM 951 SD MET B 33 -5.419 2.827 -11.762 1.00 32.22 S ATOM 952 CE MET B 33 -5.137 1.232 -11.012 1.00 12.04 C ATOM 0 H MET B 33 -9.621 0.123 -12.128 1.00 3.33 H new ATOM 0 HA MET B 33 -9.633 2.819 -12.340 1.00 54.43 H new ATOM 0 HB2 MET B 33 -7.748 0.805 -11.939 1.00 71.50 H new ATOM 0 HB3 MET B 33 -7.170 1.552 -13.415 1.00 71.50 H new ATOM 0 HG2 MET B 33 -7.557 3.829 -12.118 1.00 21.44 H new ATOM 0 HG3 MET B 33 -7.550 2.821 -10.685 1.00 21.44 H new ATOM 0 HE1 MET B 33 -4.279 1.291 -10.342 1.00 12.04 H new ATOM 0 HE2 MET B 33 -6.020 0.935 -10.446 1.00 12.04 H new ATOM 0 HE3 MET B 33 -4.940 0.494 -11.790 1.00 12.04 H new ATOM 962 N VAL B 34 -9.448 3.740 -14.612 1.00 75.04 N ATOM 963 CA VAL B 34 -9.499 4.292 -15.955 1.00 64.11 C ATOM 964 C VAL B 34 -8.088 4.692 -16.391 1.00 20.32 C ATOM 965 O VAL B 34 -7.200 4.857 -15.556 1.00 60.31 O ATOM 966 CB VAL B 34 -10.492 5.456 -16.005 1.00 25.21 C ATOM 967 CG1 VAL B 34 -10.826 5.830 -17.450 1.00 60.12 C ATOM 968 CG2 VAL B 34 -11.761 5.127 -15.216 1.00 1.13 C ATOM 0 H VAL B 34 -9.573 4.423 -13.865 1.00 75.04 H new ATOM 0 HA VAL B 34 -9.859 3.544 -16.662 1.00 64.11 H new ATOM 0 HB VAL B 34 -10.020 6.320 -15.536 1.00 25.21 H new ATOM 0 HG11 VAL B 34 -11.533 6.659 -17.457 1.00 60.12 H new ATOM 0 HG12 VAL B 34 -9.914 6.126 -17.969 1.00 60.12 H new ATOM 0 HG13 VAL B 34 -11.269 4.971 -17.955 1.00 60.12 H new ATOM 0 HG21 VAL B 34 -12.450 5.970 -15.267 1.00 1.13 H new ATOM 0 HG22 VAL B 34 -12.236 4.244 -15.643 1.00 1.13 H new ATOM 0 HG23 VAL B 34 -11.502 4.933 -14.175 1.00 1.13 H new ATOM 978 N LYS B 35 -7.925 4.836 -17.698 1.00 20.41 N ATOM 979 CA LYS B 35 -6.637 5.213 -18.254 1.00 72.54 C ATOM 980 C LYS B 35 -6.671 6.690 -18.652 1.00 60.13 C ATOM 981 O LYS B 35 -7.709 7.200 -19.071 1.00 42.41 O ATOM 982 CB LYS B 35 -6.254 4.276 -19.402 1.00 74.23 C ATOM 983 CG LYS B 35 -6.897 4.727 -20.716 1.00 34.42 C ATOM 984 CD LYS B 35 -5.934 5.592 -21.529 1.00 53.54 C ATOM 985 CE LYS B 35 -4.823 4.743 -22.149 1.00 0.03 C ATOM 986 NZ LYS B 35 -3.795 5.607 -22.770 1.00 5.33 N ATOM 0 H LYS B 35 -8.664 4.698 -18.388 1.00 20.41 H new ATOM 0 HA LYS B 35 -5.852 5.101 -17.506 1.00 72.54 H new ATOM 0 HB2 LYS B 35 -5.170 4.254 -19.512 1.00 74.23 H new ATOM 0 HB3 LYS B 35 -6.571 3.260 -19.168 1.00 74.23 H new ATOM 0 HG2 LYS B 35 -7.189 3.854 -21.300 1.00 34.42 H new ATOM 0 HG3 LYS B 35 -7.807 5.289 -20.506 1.00 34.42 H new ATOM 0 HD2 LYS B 35 -6.482 6.111 -22.316 1.00 53.54 H new ATOM 0 HD3 LYS B 35 -5.497 6.357 -20.887 1.00 53.54 H new ATOM 0 HE2 LYS B 35 -4.366 4.117 -21.383 1.00 0.03 H new ATOM 0 HE3 LYS B 35 -5.245 4.073 -22.899 1.00 0.03 H new ATOM 0 HZ1 LYS B 35 -3.048 5.014 -23.186 1.00 5.33 H new ATOM 0 HZ2 LYS B 35 -4.232 6.186 -23.515 1.00 5.33 H new ATOM 0 HZ3 LYS B 35 -3.381 6.228 -22.046 1.00 5.33 H new ATOM 999 N GLN B 36 -5.523 7.335 -18.506 1.00 2.10 N ATOM 1000 CA GLN B 36 -5.408 8.744 -18.845 1.00 24.03 C ATOM 1001 C GLN B 36 -5.018 8.906 -20.315 1.00 10.33 C ATOM 1002 O GLN B 36 -4.341 9.866 -20.680 1.00 13.12 O ATOM 1003 CB GLN B 36 -4.402 9.447 -17.930 1.00 34.24 C ATOM 1004 CG GLN B 36 -4.483 8.900 -16.504 1.00 32.35 C ATOM 1005 CD GLN B 36 -5.709 9.453 -15.773 1.00 51.33 C ATOM 1006 OE1 GLN B 36 -5.727 10.579 -15.302 1.00 33.40 O ATOM 1007 NE2 GLN B 36 -6.728 8.602 -15.705 1.00 63.42 N ATOM 0 H GLN B 36 -4.664 6.908 -18.158 1.00 2.10 H new ATOM 0 HA GLN B 36 -6.379 9.215 -18.693 1.00 24.03 H new ATOM 0 HB2 GLN B 36 -3.393 9.310 -18.319 1.00 34.24 H new ATOM 0 HB3 GLN B 36 -4.598 10.519 -17.924 1.00 34.24 H new ATOM 0 HG2 GLN B 36 -4.531 7.811 -16.531 1.00 32.35 H new ATOM 0 HG3 GLN B 36 -3.578 9.166 -15.957 1.00 32.35 H new ATOM 0 HE21 GLN B 36 -6.646 7.674 -16.121 1.00 63.42 H new ATOM 0 HE22 GLN B 36 -7.592 8.877 -15.237 1.00 63.42 H new