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 9 CYS SG : rot -155:sc= -0.365 USER MOD Set 1.2: B 12 CYS SG : rot 180:sc= -0.0355 USER MOD Set 1.3: B 14 GLN : amide:sc= -0.0724 X(o=-5.1,f=-5) USER MOD Set 1.4: B 28 CYS SG : rot -119:sc= -3.32 USER MOD Set 1.5: B 29 CYS SG : rot 170:sc= -1.3! USER MOD Set 2.1: A 7 TYR OH : rot 15:sc= -1.19! USER MOD Set 2.2: A 35 LYS NZ :NH3+ -154:sc= -0.342! (180deg=-0.351!) USER MOD Set 3.1: A 9 CYS SG : rot 171:sc= -0.407 USER MOD Set 3.2: A 12 CYS SG : rot -44:sc= -0.0182 USER MOD Set 3.3: A 14 GLN : amide:sc= -5.65! C(o=-12!,f=-19!) USER MOD Set 3.4: A 28 CYS SG : rot -72:sc= -4.05! USER MOD Set 3.5: A 29 CYS SG : rot -129:sc= -1.41 USER MOD Single : A 8 LYS NZ :NH3+ -103:sc= -0.26! (180deg=-2.46!) USER MOD Single : A 17 LYS NZ :NH3+ 152:sc= -0.913 (180deg=-1.63!) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 MET CE :methyl -137:sc= -5.37! (180deg=-12.6!) USER MOD Single : A 36 GLN : amide:sc= -3.41! C(o=-3.4!,f=-2.3!) USER MOD Single : B 1 ALA N :NH3+ -107:sc= 0.152 (180deg=0) USER MOD Single : B 2 ASN : amide:sc= -2.94 K(o=-2.9,f=-3.9!) USER MOD Single : B 7 TYR OH : rot 30:sc= -3.83! USER MOD Single : B 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 17 LYS NZ :NH3+ -160:sc= -0.11 (180deg=-0.427) USER MOD Single : B 25 THR OG1 : rot -131:sc= 1.18 USER MOD Single : B 33 MET CE :methyl 165:sc= -3.64! (180deg=-3.89!) USER MOD Single : B 35 LYS NZ :NH3+ -168:sc= -0.0199 (180deg=-0.3) USER MOD Single : B 36 GLN : amide:sc= -2.2! C(o=-2.2!,f=-3.1!) USER MOD ----------------------------------------------------------------- ATOM 25 N GLU A 3 1.046 -4.235 -4.528 1.00 44.11 N ATOM 26 CA GLU A 3 1.635 -4.928 -5.661 1.00 3.41 C ATOM 27 C GLU A 3 1.562 -4.054 -6.914 1.00 63.40 C ATOM 28 O GLU A 3 0.676 -3.209 -7.036 1.00 24.25 O ATOM 29 CB GLU A 3 0.955 -6.278 -5.892 1.00 43.33 C ATOM 30 CG GLU A 3 1.101 -7.183 -4.668 1.00 31.12 C ATOM 31 CD GLU A 3 0.579 -8.592 -4.961 1.00 43.20 C ATOM 32 OE1 GLU A 3 1.191 -9.328 -5.748 1.00 62.15 O ATOM 33 OE2 GLU A 3 -0.503 -8.913 -4.338 1.00 15.42 O ATOM 0 HA GLU A 3 2.684 -5.122 -5.438 1.00 3.41 H new ATOM 0 HB2 GLU A 3 -0.102 -6.124 -6.111 1.00 43.33 H new ATOM 0 HB3 GLU A 3 1.393 -6.765 -6.763 1.00 43.33 H new ATOM 0 HG2 GLU A 3 2.149 -7.234 -4.372 1.00 31.12 H new ATOM 0 HG3 GLU A 3 0.553 -6.756 -3.828 1.00 31.12 H new ATOM 40 N GLY A 4 2.505 -4.287 -7.816 1.00 35.42 N ATOM 41 CA GLY A 4 2.557 -3.532 -9.056 1.00 11.11 C ATOM 42 C GLY A 4 2.830 -2.051 -8.785 1.00 32.13 C ATOM 43 O GLY A 4 2.268 -1.182 -9.450 1.00 4.44 O ATOM 0 H GLY A 4 3.239 -4.988 -7.712 1.00 35.42 H new ATOM 0 HA2 GLY A 4 3.337 -3.937 -9.700 1.00 11.11 H new ATOM 0 HA3 GLY A 4 1.614 -3.640 -9.591 1.00 11.11 H new ATOM 47 N ASP A 5 3.691 -1.810 -7.807 1.00 72.33 N ATOM 48 CA ASP A 5 4.045 -0.449 -7.440 1.00 70.41 C ATOM 49 C ASP A 5 5.545 -0.243 -7.654 1.00 4.31 C ATOM 50 O ASP A 5 6.305 -1.207 -7.718 1.00 5.54 O ATOM 51 CB ASP A 5 3.735 -0.179 -5.967 1.00 35.13 C ATOM 52 CG ASP A 5 2.326 0.348 -5.688 1.00 50.31 C ATOM 53 OD1 ASP A 5 1.379 -0.274 -6.305 1.00 0.34 O ATOM 54 OD2 ASP A 5 2.142 1.305 -4.921 1.00 42.13 O ATOM 0 H ASP A 5 4.154 -2.534 -7.258 1.00 72.33 H new ATOM 0 HA ASP A 5 3.463 0.232 -8.061 1.00 70.41 H new ATOM 0 HB2 ASP A 5 3.879 -1.102 -5.406 1.00 35.13 H new ATOM 0 HB3 ASP A 5 4.458 0.542 -5.585 1.00 35.13 H new ATOM 59 N VAL A 6 5.926 1.022 -7.758 1.00 25.20 N ATOM 60 CA VAL A 6 7.323 1.369 -7.963 1.00 71.33 C ATOM 61 C VAL A 6 7.737 2.425 -6.937 1.00 41.35 C ATOM 62 O VAL A 6 7.011 3.392 -6.710 1.00 2.33 O ATOM 63 CB VAL A 6 7.543 1.818 -9.408 1.00 44.41 C ATOM 64 CG1 VAL A 6 8.851 2.601 -9.546 1.00 5.05 C ATOM 65 CG2 VAL A 6 7.516 0.624 -10.365 1.00 12.21 C ATOM 0 H VAL A 6 5.292 1.819 -7.704 1.00 25.20 H new ATOM 0 HA VAL A 6 7.961 0.499 -7.808 1.00 71.33 H new ATOM 0 HB VAL A 6 6.723 2.483 -9.680 1.00 44.41 H new ATOM 0 HG11 VAL A 6 8.983 2.909 -10.583 1.00 5.05 H new ATOM 0 HG12 VAL A 6 8.816 3.484 -8.907 1.00 5.05 H new ATOM 0 HG13 VAL A 6 9.687 1.969 -9.246 1.00 5.05 H new ATOM 0 HG21 VAL A 6 7.675 0.972 -11.386 1.00 12.21 H new ATOM 0 HG22 VAL A 6 8.305 -0.078 -10.094 1.00 12.21 H new ATOM 0 HG23 VAL A 6 6.549 0.126 -10.298 1.00 12.21 H new ATOM 75 N TYR A 7 8.903 2.206 -6.348 1.00 2.14 N ATOM 76 CA TYR A 7 9.423 3.128 -5.352 1.00 32.14 C ATOM 77 C TYR A 7 10.806 3.644 -5.752 1.00 40.44 C ATOM 78 O TYR A 7 11.730 2.860 -5.963 1.00 34.51 O ATOM 79 CB TYR A 7 9.548 2.324 -4.057 1.00 35.53 C ATOM 80 CG TYR A 7 8.277 2.316 -3.204 1.00 1.21 C ATOM 81 CD1 TYR A 7 8.050 3.329 -2.294 1.00 71.21 C ATOM 82 CD2 TYR A 7 7.358 1.296 -3.345 1.00 13.41 C ATOM 83 CE1 TYR A 7 6.855 3.322 -1.492 1.00 34.40 C ATOM 84 CE2 TYR A 7 6.162 1.289 -2.543 1.00 4.33 C ATOM 85 CZ TYR A 7 5.969 2.302 -1.656 1.00 40.43 C ATOM 86 OH TYR A 7 4.840 2.295 -0.899 1.00 12.33 O ATOM 0 H TYR A 7 9.503 1.404 -6.541 1.00 2.14 H new ATOM 0 HA TYR A 7 8.765 3.990 -5.247 1.00 32.14 H new ATOM 0 HB2 TYR A 7 9.814 1.296 -4.304 1.00 35.53 H new ATOM 0 HB3 TYR A 7 10.368 2.732 -3.466 1.00 35.53 H new ATOM 0 HD1 TYR A 7 8.769 4.127 -2.184 1.00 71.21 H new ATOM 0 HD2 TYR A 7 7.536 0.503 -4.057 1.00 13.41 H new ATOM 0 HE1 TYR A 7 6.666 4.108 -0.776 1.00 34.40 H new ATOM 0 HE2 TYR A 7 5.435 0.497 -2.644 1.00 4.33 H new ATOM 0 HH TYR A 7 4.714 3.178 -0.492 1.00 12.33 H new ATOM 96 N LYS A 8 10.906 4.963 -5.846 1.00 25.13 N ATOM 97 CA LYS A 8 12.162 5.594 -6.217 1.00 72.24 C ATOM 98 C LYS A 8 12.688 6.407 -5.033 1.00 64.24 C ATOM 99 O LYS A 8 11.938 7.148 -4.403 1.00 11.33 O ATOM 100 CB LYS A 8 11.992 6.411 -7.499 1.00 55.22 C ATOM 101 CG LYS A 8 12.968 7.590 -7.531 1.00 30.40 C ATOM 102 CD LYS A 8 14.404 7.106 -7.750 1.00 35.12 C ATOM 103 CE LYS A 8 15.144 8.014 -8.732 1.00 14.30 C ATOM 104 NZ LYS A 8 15.471 9.310 -8.094 1.00 61.33 N ATOM 0 H LYS A 8 10.138 5.611 -5.672 1.00 25.13 H new ATOM 0 HA LYS A 8 12.915 4.840 -6.445 1.00 72.24 H new ATOM 0 HB2 LYS A 8 12.159 5.772 -8.366 1.00 55.22 H new ATOM 0 HB3 LYS A 8 10.968 6.780 -7.567 1.00 55.22 H new ATOM 0 HG2 LYS A 8 12.687 8.278 -8.328 1.00 30.40 H new ATOM 0 HG3 LYS A 8 12.906 8.144 -6.594 1.00 30.40 H new ATOM 0 HD2 LYS A 8 14.934 7.086 -6.798 1.00 35.12 H new ATOM 0 HD3 LYS A 8 14.393 6.085 -8.131 1.00 35.12 H new ATOM 0 HE2 LYS A 8 16.059 7.526 -9.069 1.00 14.30 H new ATOM 0 HE3 LYS A 8 14.529 8.182 -9.616 1.00 14.30 H new ATOM 0 HZ1 LYS A 8 14.809 10.039 -8.429 1.00 61.33 H new ATOM 0 HZ2 LYS A 8 15.391 9.218 -7.061 1.00 61.33 H new ATOM 0 HZ3 LYS A 8 16.443 9.584 -8.343 1.00 61.33 H new ATOM 117 N CYS A 9 13.977 6.240 -4.769 1.00 14.13 N ATOM 118 CA CYS A 9 14.613 6.950 -3.672 1.00 35.23 C ATOM 119 C CYS A 9 14.848 8.396 -4.109 1.00 13.52 C ATOM 120 O CYS A 9 15.077 8.664 -5.287 1.00 1.44 O ATOM 121 CB CYS A 9 15.910 6.268 -3.234 1.00 73.31 C ATOM 122 SG CYS A 9 16.735 7.040 -1.792 1.00 43.32 S ATOM 0 H CYS A 9 14.597 5.624 -5.295 1.00 14.13 H new ATOM 0 HA CYS A 9 13.960 6.937 -2.799 1.00 35.23 H new ATOM 0 HB2 CYS A 9 15.694 5.226 -2.996 1.00 73.31 H new ATOM 0 HB3 CYS A 9 16.605 6.266 -4.074 1.00 73.31 H new ATOM 0 HG CYS A 9 17.708 6.278 -1.390 1.00 43.32 H new ATOM 127 N GLU A 10 14.783 9.293 -3.135 1.00 3.11 N ATOM 128 CA GLU A 10 14.986 10.706 -3.403 1.00 3.31 C ATOM 129 C GLU A 10 16.382 11.139 -2.948 1.00 34.21 C ATOM 130 O GLU A 10 16.587 12.292 -2.574 1.00 14.12 O ATOM 131 CB GLU A 10 13.903 11.554 -2.732 1.00 41.14 C ATOM 132 CG GLU A 10 12.623 11.572 -3.571 1.00 10.32 C ATOM 133 CD GLU A 10 12.462 12.910 -4.295 1.00 1.04 C ATOM 134 OE1 GLU A 10 13.295 13.260 -5.144 1.00 42.11 O ATOM 135 OE2 GLU A 10 11.425 13.595 -3.949 1.00 42.10 O ATOM 0 H GLU A 10 14.592 9.068 -2.159 1.00 3.11 H new ATOM 0 HA GLU A 10 14.911 10.865 -4.479 1.00 3.31 H new ATOM 0 HB2 GLU A 10 13.687 11.156 -1.741 1.00 41.14 H new ATOM 0 HB3 GLU A 10 14.266 12.572 -2.595 1.00 41.14 H new ATOM 0 HG2 GLU A 10 12.649 10.761 -4.299 1.00 10.32 H new ATOM 0 HG3 GLU A 10 11.760 11.396 -2.929 1.00 10.32 H new ATOM 142 N LEU A 11 17.304 10.189 -2.994 1.00 24.32 N ATOM 143 CA LEU A 11 18.674 10.457 -2.589 1.00 61.25 C ATOM 144 C LEU A 11 19.631 9.894 -3.643 1.00 41.21 C ATOM 145 O LEU A 11 20.304 10.650 -4.343 1.00 1.33 O ATOM 146 CB LEU A 11 18.931 9.925 -1.179 1.00 31.41 C ATOM 147 CG LEU A 11 19.027 10.977 -0.072 1.00 60.22 C ATOM 148 CD1 LEU A 11 18.009 10.701 1.036 1.00 54.54 C ATOM 149 CD2 LEU A 11 20.454 11.071 0.472 1.00 64.12 C ATOM 0 H LEU A 11 17.130 9.233 -3.305 1.00 24.32 H new ATOM 0 HA LEU A 11 18.852 11.531 -2.536 1.00 61.25 H new ATOM 0 HB2 LEU A 11 18.132 9.229 -0.923 1.00 31.41 H new ATOM 0 HB3 LEU A 11 19.859 9.354 -1.191 1.00 31.41 H new ATOM 0 HG LEU A 11 18.781 11.948 -0.501 1.00 60.22 H new ATOM 0 HD11 LEU A 11 18.098 11.463 1.810 1.00 54.54 H new ATOM 0 HD12 LEU A 11 17.002 10.724 0.619 1.00 54.54 H new ATOM 0 HD13 LEU A 11 18.200 9.719 1.469 1.00 54.54 H new ATOM 0 HD21 LEU A 11 20.495 11.826 1.257 1.00 64.12 H new ATOM 0 HD22 LEU A 11 20.752 10.105 0.881 1.00 64.12 H new ATOM 0 HD23 LEU A 11 21.133 11.349 -0.334 1.00 64.12 H new ATOM 161 N CYS A 12 19.661 8.573 -3.723 1.00 21.21 N ATOM 162 CA CYS A 12 20.524 7.899 -4.679 1.00 12.51 C ATOM 163 C CYS A 12 19.795 7.835 -6.022 1.00 1.31 C ATOM 164 O CYS A 12 20.355 8.200 -7.055 1.00 65.35 O ATOM 165 CB CYS A 12 20.939 6.511 -4.187 1.00 51.22 C ATOM 166 SG CYS A 12 19.548 5.404 -3.754 1.00 71.01 S ATOM 0 H CYS A 12 19.101 7.950 -3.141 1.00 21.21 H new ATOM 0 HA CYS A 12 21.450 8.462 -4.796 1.00 12.51 H new ATOM 0 HB2 CYS A 12 21.540 6.031 -4.960 1.00 51.22 H new ATOM 0 HB3 CYS A 12 21.579 6.627 -3.312 1.00 51.22 H new ATOM 0 HG CYS A 12 18.664 6.066 -3.069 1.00 71.01 H new ATOM 171 N GLY A 13 18.556 7.369 -5.965 1.00 31.52 N ATOM 172 CA GLY A 13 17.744 7.252 -7.165 1.00 65.21 C ATOM 173 C GLY A 13 17.464 5.785 -7.495 1.00 55.24 C ATOM 174 O GLY A 13 17.360 5.417 -8.665 1.00 42.21 O ATOM 0 H GLY A 13 18.094 7.068 -5.107 1.00 31.52 H new ATOM 0 HA2 GLY A 13 16.803 7.783 -7.025 1.00 65.21 H new ATOM 0 HA3 GLY A 13 18.256 7.726 -8.003 1.00 65.21 H new ATOM 178 N GLN A 14 17.346 4.987 -6.445 1.00 25.31 N ATOM 179 CA GLN A 14 17.080 3.567 -6.609 1.00 12.32 C ATOM 180 C GLN A 14 15.596 3.338 -6.907 1.00 30.15 C ATOM 181 O GLN A 14 14.734 3.733 -6.124 1.00 2.32 O ATOM 182 CB GLN A 14 17.518 2.780 -5.373 1.00 45.12 C ATOM 183 CG GLN A 14 17.279 1.282 -5.564 1.00 62.40 C ATOM 184 CD GLN A 14 17.256 0.554 -4.218 1.00 72.14 C ATOM 185 OE1 GLN A 14 16.579 -0.444 -4.034 1.00 62.30 O ATOM 186 NE2 GLN A 14 18.032 1.108 -3.291 1.00 31.24 N ATOM 0 H GLN A 14 17.430 5.296 -5.477 1.00 25.31 H new ATOM 0 HA GLN A 14 17.663 3.203 -7.455 1.00 12.32 H new ATOM 0 HB2 GLN A 14 18.575 2.961 -5.178 1.00 45.12 H new ATOM 0 HB3 GLN A 14 16.968 3.131 -4.500 1.00 45.12 H new ATOM 0 HG2 GLN A 14 16.334 1.124 -6.083 1.00 62.40 H new ATOM 0 HG3 GLN A 14 18.063 0.863 -6.195 1.00 62.40 H new ATOM 0 HE21 GLN A 14 18.573 1.944 -3.512 1.00 31.24 H new ATOM 0 HE22 GLN A 14 18.086 0.697 -2.359 1.00 31.24 H new ATOM 195 N VAL A 15 15.345 2.701 -8.040 1.00 72.33 N ATOM 196 CA VAL A 15 13.981 2.413 -8.451 1.00 42.21 C ATOM 197 C VAL A 15 13.712 0.915 -8.299 1.00 63.04 C ATOM 198 O VAL A 15 14.320 0.098 -8.990 1.00 5.31 O ATOM 199 CB VAL A 15 13.745 2.921 -9.875 1.00 42.32 C ATOM 200 CG1 VAL A 15 12.266 2.825 -10.253 1.00 73.34 C ATOM 201 CG2 VAL A 15 14.261 4.353 -10.038 1.00 11.32 C ATOM 0 H VAL A 15 16.063 2.376 -8.687 1.00 72.33 H new ATOM 0 HA VAL A 15 13.271 2.937 -7.811 1.00 42.21 H new ATOM 0 HB VAL A 15 14.307 2.282 -10.557 1.00 42.32 H new ATOM 0 HG11 VAL A 15 12.126 3.192 -11.270 1.00 73.34 H new ATOM 0 HG12 VAL A 15 11.942 1.786 -10.195 1.00 73.34 H new ATOM 0 HG13 VAL A 15 11.675 3.428 -9.564 1.00 73.34 H new ATOM 0 HG21 VAL A 15 14.081 4.691 -11.059 1.00 11.32 H new ATOM 0 HG22 VAL A 15 13.739 5.009 -9.342 1.00 11.32 H new ATOM 0 HG23 VAL A 15 15.331 4.380 -9.830 1.00 11.32 H new ATOM 211 N VAL A 16 12.800 0.598 -7.392 1.00 0.43 N ATOM 212 CA VAL A 16 12.443 -0.787 -7.141 1.00 12.25 C ATOM 213 C VAL A 16 10.955 -0.988 -7.436 1.00 53.30 C ATOM 214 O VAL A 16 10.158 -0.062 -7.284 1.00 71.15 O ATOM 215 CB VAL A 16 12.827 -1.175 -5.711 1.00 75.52 C ATOM 216 CG1 VAL A 16 14.112 -0.469 -5.278 1.00 1.23 C ATOM 217 CG2 VAL A 16 11.684 -0.882 -4.738 1.00 11.45 C ATOM 0 H VAL A 16 12.297 1.278 -6.821 1.00 0.43 H new ATOM 0 HA VAL A 16 12.998 -1.451 -7.804 1.00 12.25 H new ATOM 0 HB VAL A 16 13.014 -2.249 -5.693 1.00 75.52 H new ATOM 0 HG11 VAL A 16 14.362 -0.762 -4.258 1.00 1.23 H new ATOM 0 HG12 VAL A 16 14.925 -0.751 -5.947 1.00 1.23 H new ATOM 0 HG13 VAL A 16 13.966 0.610 -5.320 1.00 1.23 H new ATOM 0 HG21 VAL A 16 11.983 -1.167 -3.729 1.00 11.45 H new ATOM 0 HG22 VAL A 16 11.451 0.183 -4.760 1.00 11.45 H new ATOM 0 HG23 VAL A 16 10.802 -1.453 -5.030 1.00 11.45 H new ATOM 227 N LYS A 17 10.625 -2.201 -7.851 1.00 62.05 N ATOM 228 CA LYS A 17 9.247 -2.535 -8.170 1.00 30.11 C ATOM 229 C LYS A 17 8.739 -3.585 -7.179 1.00 40.03 C ATOM 230 O LYS A 17 9.229 -4.713 -7.161 1.00 31.33 O ATOM 231 CB LYS A 17 9.122 -2.959 -9.634 1.00 63.41 C ATOM 232 CG LYS A 17 8.224 -4.190 -9.774 1.00 21.14 C ATOM 233 CD LYS A 17 6.799 -3.884 -9.312 1.00 34.32 C ATOM 234 CE LYS A 17 5.951 -3.349 -10.468 1.00 41.13 C ATOM 235 NZ LYS A 17 5.207 -4.450 -11.118 1.00 15.01 N ATOM 0 H LYS A 17 11.288 -2.966 -7.974 1.00 62.05 H new ATOM 0 HA LYS A 17 8.608 -1.658 -8.062 1.00 30.11 H new ATOM 0 HB2 LYS A 17 8.712 -2.137 -10.221 1.00 63.41 H new ATOM 0 HB3 LYS A 17 10.110 -3.178 -10.039 1.00 63.41 H new ATOM 0 HG2 LYS A 17 8.211 -4.518 -10.813 1.00 21.14 H new ATOM 0 HG3 LYS A 17 8.632 -5.011 -9.185 1.00 21.14 H new ATOM 0 HD2 LYS A 17 6.342 -4.787 -8.909 1.00 34.32 H new ATOM 0 HD3 LYS A 17 6.824 -3.152 -8.505 1.00 34.32 H new ATOM 0 HE2 LYS A 17 5.252 -2.599 -10.097 1.00 41.13 H new ATOM 0 HE3 LYS A 17 6.592 -2.854 -11.198 1.00 41.13 H new ATOM 0 HZ1 LYS A 17 4.331 -4.077 -11.537 1.00 15.01 H new ATOM 0 HZ2 LYS A 17 5.795 -4.873 -11.864 1.00 15.01 H new ATOM 0 HZ3 LYS A 17 4.971 -5.175 -10.410 1.00 15.01 H new ATOM 248 N VAL A 18 7.765 -3.176 -6.380 1.00 74.42 N ATOM 249 CA VAL A 18 7.186 -4.068 -5.390 1.00 35.31 C ATOM 250 C VAL A 18 6.460 -5.212 -6.102 1.00 25.15 C ATOM 251 O VAL A 18 5.533 -4.978 -6.875 1.00 24.31 O ATOM 252 CB VAL A 18 6.276 -3.281 -4.444 1.00 41.31 C ATOM 253 CG1 VAL A 18 5.487 -4.222 -3.532 1.00 4.23 C ATOM 254 CG2 VAL A 18 7.081 -2.270 -3.625 1.00 73.10 C ATOM 0 H VAL A 18 7.362 -2.239 -6.398 1.00 74.42 H new ATOM 0 HA VAL A 18 7.968 -4.512 -4.774 1.00 35.31 H new ATOM 0 HB VAL A 18 5.560 -2.727 -5.051 1.00 41.31 H new ATOM 0 HG11 VAL A 18 4.849 -3.637 -2.870 1.00 4.23 H new ATOM 0 HG12 VAL A 18 4.870 -4.884 -4.139 1.00 4.23 H new ATOM 0 HG13 VAL A 18 6.179 -4.816 -2.936 1.00 4.23 H new ATOM 0 HG21 VAL A 18 6.411 -1.724 -2.961 1.00 73.10 H new ATOM 0 HG22 VAL A 18 7.830 -2.796 -3.033 1.00 73.10 H new ATOM 0 HG23 VAL A 18 7.576 -1.569 -4.297 1.00 73.10 H new ATOM 264 N LEU A 19 6.912 -6.425 -5.815 1.00 54.23 N ATOM 265 CA LEU A 19 6.317 -7.605 -6.418 1.00 50.12 C ATOM 266 C LEU A 19 5.223 -8.148 -5.496 1.00 54.43 C ATOM 267 O LEU A 19 4.179 -8.600 -5.965 1.00 41.43 O ATOM 268 CB LEU A 19 7.397 -8.633 -6.761 1.00 74.53 C ATOM 269 CG LEU A 19 8.201 -9.181 -5.581 1.00 2.54 C ATOM 270 CD1 LEU A 19 8.057 -10.700 -5.478 1.00 21.14 C ATOM 271 CD2 LEU A 19 9.666 -8.749 -5.667 1.00 53.44 C ATOM 0 H LEU A 19 7.682 -6.615 -5.174 1.00 54.23 H new ATOM 0 HA LEU A 19 5.839 -7.349 -7.364 1.00 50.12 H new ATOM 0 HB2 LEU A 19 6.923 -9.471 -7.273 1.00 74.53 H new ATOM 0 HB3 LEU A 19 8.091 -8.179 -7.468 1.00 74.53 H new ATOM 0 HG LEU A 19 7.794 -8.756 -4.664 1.00 2.54 H new ATOM 0 HD11 LEU A 19 8.638 -11.064 -4.631 1.00 21.14 H new ATOM 0 HD12 LEU A 19 7.007 -10.957 -5.335 1.00 21.14 H new ATOM 0 HD13 LEU A 19 8.422 -11.163 -6.395 1.00 21.14 H new ATOM 0 HD21 LEU A 19 10.215 -9.152 -4.816 1.00 53.44 H new ATOM 0 HD22 LEU A 19 10.103 -9.126 -6.592 1.00 53.44 H new ATOM 0 HD23 LEU A 19 9.726 -7.661 -5.655 1.00 53.44 H new ATOM 283 N GLU A 20 5.499 -8.086 -4.203 1.00 23.05 N ATOM 284 CA GLU A 20 4.551 -8.565 -3.211 1.00 1.14 C ATOM 285 C GLU A 20 4.644 -7.723 -1.937 1.00 52.45 C ATOM 286 O GLU A 20 5.677 -7.709 -1.271 1.00 61.02 O ATOM 287 CB GLU A 20 4.780 -10.046 -2.905 1.00 61.53 C ATOM 288 CG GLU A 20 6.259 -10.328 -2.628 1.00 32.30 C ATOM 289 CD GLU A 20 6.519 -11.831 -2.512 1.00 75.24 C ATOM 290 OE1 GLU A 20 5.785 -12.535 -1.802 1.00 71.02 O ATOM 291 OE2 GLU A 20 7.524 -12.265 -3.195 1.00 13.04 O ATOM 0 H GLU A 20 6.366 -7.711 -3.818 1.00 23.05 H new ATOM 0 HA GLU A 20 3.546 -8.462 -3.619 1.00 1.14 H new ATOM 0 HB2 GLU A 20 4.183 -10.339 -2.042 1.00 61.53 H new ATOM 0 HB3 GLU A 20 4.442 -10.651 -3.746 1.00 61.53 H new ATOM 0 HG2 GLU A 20 6.869 -9.911 -3.430 1.00 32.30 H new ATOM 0 HG3 GLU A 20 6.561 -9.831 -1.706 1.00 32.30 H new ATOM 298 N GLU A 21 3.549 -7.039 -1.637 1.00 55.24 N ATOM 299 CA GLU A 21 3.493 -6.196 -0.456 1.00 3.31 C ATOM 300 C GLU A 21 3.777 -7.021 0.800 1.00 22.01 C ATOM 301 O GLU A 21 3.580 -8.236 0.806 1.00 14.20 O ATOM 302 CB GLU A 21 2.142 -5.486 -0.352 1.00 32.45 C ATOM 303 CG GLU A 21 1.834 -5.101 1.097 1.00 3.30 C ATOM 304 CD GLU A 21 0.546 -4.281 1.185 1.00 34.22 C ATOM 305 OE1 GLU A 21 0.064 -3.772 0.162 1.00 14.14 O ATOM 306 OE2 GLU A 21 0.041 -4.184 2.368 1.00 32.42 O ATOM 0 H GLU A 21 2.694 -7.052 -2.192 1.00 55.24 H new ATOM 0 HA GLU A 21 4.263 -5.430 -0.545 1.00 3.31 H new ATOM 0 HB2 GLU A 21 2.148 -4.592 -0.976 1.00 32.45 H new ATOM 0 HB3 GLU A 21 1.355 -6.136 -0.734 1.00 32.45 H new ATOM 0 HG2 GLU A 21 1.738 -6.002 1.704 1.00 3.30 H new ATOM 0 HG3 GLU A 21 2.664 -4.526 1.508 1.00 3.30 H new ATOM 313 N GLY A 22 4.236 -6.330 1.833 1.00 72.52 N ATOM 314 CA GLY A 22 4.550 -6.986 3.092 1.00 51.33 C ATOM 315 C GLY A 22 3.861 -6.280 4.262 1.00 22.35 C ATOM 316 O GLY A 22 2.904 -6.804 4.831 1.00 42.30 O ATOM 0 H GLY A 22 4.398 -5.323 1.824 1.00 72.52 H new ATOM 0 HA2 GLY A 22 4.233 -8.028 3.053 1.00 51.33 H new ATOM 0 HA3 GLY A 22 5.629 -6.987 3.247 1.00 51.33 H new ATOM 320 N GLY A 23 4.376 -5.104 4.588 1.00 2.45 N ATOM 321 CA GLY A 23 3.824 -4.322 5.680 1.00 14.25 C ATOM 322 C GLY A 23 4.900 -3.450 6.331 1.00 40.25 C ATOM 323 O GLY A 23 5.088 -3.492 7.546 1.00 54.22 O ATOM 0 H GLY A 23 5.170 -4.674 4.114 1.00 2.45 H new ATOM 0 HA2 GLY A 23 3.016 -3.692 5.308 1.00 14.25 H new ATOM 0 HA3 GLY A 23 3.391 -4.988 6.426 1.00 14.25 H new ATOM 327 N GLY A 24 5.578 -2.681 5.492 1.00 2.21 N ATOM 328 CA GLY A 24 6.631 -1.800 5.970 1.00 65.44 C ATOM 329 C GLY A 24 6.998 -0.759 4.910 1.00 40.02 C ATOM 330 O GLY A 24 6.295 -0.610 3.912 1.00 1.11 O ATOM 0 H GLY A 24 5.419 -2.649 4.485 1.00 2.21 H new ATOM 0 HA2 GLY A 24 6.304 -1.298 6.881 1.00 65.44 H new ATOM 0 HA3 GLY A 24 7.512 -2.387 6.229 1.00 65.44 H new ATOM 334 N THR A 25 8.099 -0.067 5.164 1.00 51.45 N ATOM 335 CA THR A 25 8.568 0.956 4.243 1.00 11.05 C ATOM 336 C THR A 25 10.003 0.660 3.804 1.00 44.40 C ATOM 337 O THR A 25 10.695 -0.144 4.428 1.00 13.00 O ATOM 338 CB THR A 25 8.409 2.315 4.927 1.00 65.01 C ATOM 339 OG1 THR A 25 7.002 2.540 4.931 1.00 22.20 O ATOM 340 CG2 THR A 25 8.968 3.463 4.084 1.00 14.44 C ATOM 0 H THR A 25 8.680 -0.194 5.993 1.00 51.45 H new ATOM 0 HA THR A 25 7.977 0.966 3.327 1.00 11.05 H new ATOM 0 HB THR A 25 8.912 2.296 5.894 1.00 65.01 H new ATOM 0 HG1 THR A 25 6.810 3.400 5.359 1.00 22.20 H new ATOM 0 HG21 THR A 25 8.830 4.405 4.615 1.00 14.44 H new ATOM 0 HG22 THR A 25 10.031 3.299 3.905 1.00 14.44 H new ATOM 0 HG23 THR A 25 8.442 3.504 3.130 1.00 14.44 H new ATOM 348 N LEU A 26 10.410 1.327 2.734 1.00 2.50 N ATOM 349 CA LEU A 26 11.751 1.147 2.204 1.00 23.43 C ATOM 350 C LEU A 26 12.570 2.413 2.460 1.00 64.23 C ATOM 351 O LEU A 26 12.775 3.218 1.552 1.00 22.03 O ATOM 352 CB LEU A 26 11.694 0.736 0.731 1.00 1.44 C ATOM 353 CG LEU A 26 10.588 -0.249 0.352 1.00 74.13 C ATOM 354 CD1 LEU A 26 10.264 -0.161 -1.141 1.00 73.03 C ATOM 355 CD2 LEU A 26 10.952 -1.673 0.776 1.00 21.32 C ATOM 0 H LEU A 26 9.834 1.993 2.219 1.00 2.50 H new ATOM 0 HA LEU A 26 12.258 0.331 2.718 1.00 23.43 H new ATOM 0 HB2 LEU A 26 11.574 1.636 0.128 1.00 1.44 H new ATOM 0 HB3 LEU A 26 12.654 0.296 0.460 1.00 1.44 H new ATOM 0 HG LEU A 26 9.684 0.027 0.895 1.00 74.13 H new ATOM 0 HD11 LEU A 26 9.474 -0.872 -1.384 1.00 73.03 H new ATOM 0 HD12 LEU A 26 9.931 0.848 -1.382 1.00 73.03 H new ATOM 0 HD13 LEU A 26 11.156 -0.397 -1.721 1.00 73.03 H new ATOM 0 HD21 LEU A 26 10.148 -2.353 0.494 1.00 21.32 H new ATOM 0 HD22 LEU A 26 11.874 -1.976 0.280 1.00 21.32 H new ATOM 0 HD23 LEU A 26 11.094 -1.706 1.856 1.00 21.32 H new ATOM 367 N VAL A 27 13.018 2.550 3.699 1.00 2.44 N ATOM 368 CA VAL A 27 13.811 3.705 4.085 1.00 71.35 C ATOM 369 C VAL A 27 15.213 3.578 3.485 1.00 12.43 C ATOM 370 O VAL A 27 16.022 2.780 3.953 1.00 64.01 O ATOM 371 CB VAL A 27 13.823 3.846 5.608 1.00 13.35 C ATOM 372 CG1 VAL A 27 14.762 4.972 6.047 1.00 10.03 C ATOM 373 CG2 VAL A 27 12.409 4.069 6.149 1.00 1.24 C ATOM 0 H VAL A 27 12.847 1.880 4.449 1.00 2.44 H new ATOM 0 HA VAL A 27 13.370 4.621 3.691 1.00 71.35 H new ATOM 0 HB VAL A 27 14.199 2.913 6.028 1.00 13.35 H new ATOM 0 HG11 VAL A 27 14.752 5.051 7.134 1.00 10.03 H new ATOM 0 HG12 VAL A 27 15.775 4.754 5.708 1.00 10.03 H new ATOM 0 HG13 VAL A 27 14.429 5.914 5.612 1.00 10.03 H new ATOM 0 HG21 VAL A 27 12.446 4.166 7.234 1.00 1.24 H new ATOM 0 HG22 VAL A 27 11.994 4.979 5.717 1.00 1.24 H new ATOM 0 HG23 VAL A 27 11.779 3.221 5.882 1.00 1.24 H new ATOM 383 N CYS A 28 15.457 4.380 2.459 1.00 32.40 N ATOM 384 CA CYS A 28 16.747 4.368 1.791 1.00 63.25 C ATOM 385 C CYS A 28 17.366 5.762 1.915 1.00 33.34 C ATOM 386 O CYS A 28 16.685 6.767 1.717 1.00 60.03 O ATOM 387 CB CYS A 28 16.624 3.927 0.331 1.00 63.42 C ATOM 388 SG CYS A 28 18.209 3.502 -0.479 1.00 10.12 S ATOM 0 H CYS A 28 14.783 5.042 2.074 1.00 32.40 H new ATOM 0 HA CYS A 28 17.400 3.638 2.269 1.00 63.25 H new ATOM 0 HB2 CYS A 28 15.964 3.061 0.282 1.00 63.42 H new ATOM 0 HB3 CYS A 28 16.145 4.725 -0.236 1.00 63.42 H new ATOM 0 HG CYS A 28 18.890 4.588 -0.697 1.00 10.12 H new ATOM 393 N CYS A 29 18.650 5.778 2.244 1.00 54.15 N ATOM 394 CA CYS A 29 19.367 7.031 2.397 1.00 41.51 C ATOM 395 C CYS A 29 18.687 7.843 3.503 1.00 71.25 C ATOM 396 O CYS A 29 18.673 9.072 3.457 1.00 63.44 O ATOM 397 CB CYS A 29 19.437 7.808 1.081 1.00 51.34 C ATOM 398 SG CYS A 29 20.515 7.061 -0.195 1.00 50.53 S ATOM 0 H CYS A 29 19.211 4.942 2.409 1.00 54.15 H new ATOM 0 HA CYS A 29 20.400 6.828 2.679 1.00 41.51 H new ATOM 0 HB2 CYS A 29 18.429 7.901 0.676 1.00 51.34 H new ATOM 0 HB3 CYS A 29 19.791 8.818 1.290 1.00 51.34 H new ATOM 0 HG CYS A 29 21.338 7.960 -0.648 1.00 50.53 H new ATOM 403 N GLY A 30 18.141 7.121 4.470 1.00 20.31 N ATOM 404 CA GLY A 30 17.461 7.757 5.586 1.00 51.14 C ATOM 405 C GLY A 30 16.206 8.495 5.114 1.00 22.32 C ATOM 406 O GLY A 30 15.744 9.425 5.773 1.00 44.21 O ATOM 0 H GLY A 30 18.155 6.102 4.504 1.00 20.31 H new ATOM 0 HA2 GLY A 30 17.188 7.005 6.327 1.00 51.14 H new ATOM 0 HA3 GLY A 30 18.137 8.458 6.077 1.00 51.14 H new ATOM 410 N GLU A 31 15.690 8.052 3.977 1.00 13.30 N ATOM 411 CA GLU A 31 14.497 8.659 3.410 1.00 64.11 C ATOM 412 C GLU A 31 13.573 7.580 2.842 1.00 3.20 C ATOM 413 O GLU A 31 13.988 6.779 2.006 1.00 42.13 O ATOM 414 CB GLU A 31 14.863 9.688 2.338 1.00 13.23 C ATOM 415 CG GLU A 31 13.634 10.494 1.911 1.00 4.35 C ATOM 416 CD GLU A 31 13.864 11.993 2.118 1.00 54.12 C ATOM 417 OE1 GLU A 31 13.571 12.433 3.294 1.00 73.41 O ATOM 418 OE2 GLU A 31 14.300 12.687 1.187 1.00 51.10 O ATOM 0 H GLU A 31 16.076 7.280 3.433 1.00 13.30 H new ATOM 0 HA GLU A 31 13.966 9.184 4.204 1.00 64.11 H new ATOM 0 HB2 GLU A 31 15.629 10.362 2.722 1.00 13.23 H new ATOM 0 HB3 GLU A 31 15.289 9.181 1.472 1.00 13.23 H new ATOM 0 HG2 GLU A 31 13.412 10.298 0.862 1.00 4.35 H new ATOM 0 HG3 GLU A 31 12.766 10.173 2.486 1.00 4.35 H new ATOM 425 N ASP A 32 12.337 7.595 3.319 1.00 52.24 N ATOM 426 CA ASP A 32 11.349 6.628 2.868 1.00 41.23 C ATOM 427 C ASP A 32 11.120 6.802 1.365 1.00 41.31 C ATOM 428 O ASP A 32 10.619 7.837 0.926 1.00 51.24 O ATOM 429 CB ASP A 32 10.011 6.837 3.577 1.00 11.33 C ATOM 430 CG ASP A 32 10.110 7.094 5.082 1.00 20.22 C ATOM 431 OD1 ASP A 32 10.143 6.154 5.891 1.00 50.45 O ATOM 432 OD2 ASP A 32 10.155 8.338 5.422 1.00 52.41 O ATOM 0 H ASP A 32 11.997 8.261 4.013 1.00 52.24 H new ATOM 0 HA ASP A 32 11.725 5.631 3.095 1.00 41.23 H new ATOM 0 HB2 ASP A 32 9.499 7.680 3.113 1.00 11.33 H new ATOM 0 HB3 ASP A 32 9.389 5.957 3.414 1.00 11.33 H new ATOM 437 N MET A 33 11.497 5.775 0.618 1.00 44.51 N ATOM 438 CA MET A 33 11.339 5.802 -0.826 1.00 0.21 C ATOM 439 C MET A 33 9.953 6.320 -1.216 1.00 10.03 C ATOM 440 O MET A 33 8.963 6.011 -0.555 1.00 30.12 O ATOM 441 CB MET A 33 11.534 4.392 -1.387 1.00 54.44 C ATOM 442 CG MET A 33 12.207 4.437 -2.760 1.00 4.41 C ATOM 443 SD MET A 33 12.908 2.842 -3.149 1.00 21.44 S ATOM 444 CE MET A 33 13.945 2.601 -1.715 1.00 52.21 C ATOM 0 H MET A 33 11.912 4.919 0.986 1.00 44.51 H new ATOM 0 HA MET A 33 12.088 6.475 -1.243 1.00 0.21 H new ATOM 0 HB2 MET A 33 12.142 3.804 -0.699 1.00 54.44 H new ATOM 0 HB3 MET A 33 10.569 3.892 -1.467 1.00 54.44 H new ATOM 0 HG2 MET A 33 11.480 4.719 -3.521 1.00 4.41 H new ATOM 0 HG3 MET A 33 12.987 5.198 -2.767 1.00 4.41 H new ATOM 0 HE1 MET A 33 14.910 2.202 -2.027 1.00 52.21 H new ATOM 0 HE2 MET A 33 14.093 3.555 -1.208 1.00 52.21 H new ATOM 0 HE3 MET A 33 13.466 1.898 -1.033 1.00 52.21 H new ATOM 454 N VAL A 34 9.927 7.099 -2.288 1.00 31.32 N ATOM 455 CA VAL A 34 8.679 7.662 -2.773 1.00 42.03 C ATOM 456 C VAL A 34 8.080 6.728 -3.827 1.00 55.04 C ATOM 457 O VAL A 34 8.785 5.902 -4.402 1.00 70.25 O ATOM 458 CB VAL A 34 8.915 9.081 -3.296 1.00 75.01 C ATOM 459 CG1 VAL A 34 9.977 9.802 -2.466 1.00 22.15 C ATOM 460 CG2 VAL A 34 9.294 9.063 -4.778 1.00 40.30 C ATOM 0 H VAL A 34 10.750 7.353 -2.834 1.00 31.32 H new ATOM 0 HA VAL A 34 7.955 7.744 -1.962 1.00 42.03 H new ATOM 0 HB VAL A 34 7.981 9.634 -3.196 1.00 75.01 H new ATOM 0 HG11 VAL A 34 10.125 10.808 -2.859 1.00 22.15 H new ATOM 0 HG12 VAL A 34 9.649 9.863 -1.428 1.00 22.15 H new ATOM 0 HG13 VAL A 34 10.916 9.250 -2.518 1.00 22.15 H new ATOM 0 HG21 VAL A 34 9.456 10.084 -5.125 1.00 40.30 H new ATOM 0 HG22 VAL A 34 10.208 8.485 -4.913 1.00 40.30 H new ATOM 0 HG23 VAL A 34 8.488 8.608 -5.354 1.00 40.30 H new ATOM 470 N LYS A 35 6.784 6.893 -4.048 1.00 32.41 N ATOM 471 CA LYS A 35 6.081 6.075 -5.022 1.00 11.52 C ATOM 472 C LYS A 35 6.175 6.736 -6.399 1.00 13.33 C ATOM 473 O LYS A 35 6.383 7.945 -6.498 1.00 25.34 O ATOM 474 CB LYS A 35 4.645 5.810 -4.563 1.00 64.22 C ATOM 475 CG LYS A 35 4.588 4.622 -3.600 1.00 3.53 C ATOM 476 CD LYS A 35 3.568 3.583 -4.070 1.00 42.53 C ATOM 477 CE LYS A 35 2.895 2.898 -2.879 1.00 23.20 C ATOM 478 NZ LYS A 35 3.366 1.500 -2.753 1.00 40.35 N ATOM 0 H LYS A 35 6.202 7.581 -3.569 1.00 32.41 H new ATOM 0 HA LYS A 35 6.550 5.095 -5.106 1.00 11.52 H new ATOM 0 HB2 LYS A 35 4.246 6.699 -4.074 1.00 64.22 H new ATOM 0 HB3 LYS A 35 4.013 5.612 -5.429 1.00 64.22 H new ATOM 0 HG2 LYS A 35 5.573 4.162 -3.526 1.00 3.53 H new ATOM 0 HG3 LYS A 35 4.323 4.971 -2.602 1.00 3.53 H new ATOM 0 HD2 LYS A 35 2.813 4.065 -4.691 1.00 42.53 H new ATOM 0 HD3 LYS A 35 4.063 2.837 -4.691 1.00 42.53 H new ATOM 0 HE2 LYS A 35 3.116 3.447 -1.963 1.00 23.20 H new ATOM 0 HE3 LYS A 35 1.813 2.914 -3.007 1.00 23.20 H new ATOM 0 HZ1 LYS A 35 2.639 0.930 -2.275 1.00 40.35 H new ATOM 0 HZ2 LYS A 35 3.547 1.108 -3.699 1.00 40.35 H new ATOM 0 HZ3 LYS A 35 4.244 1.478 -2.196 1.00 40.35 H new ATOM 491 N GLN A 36 6.015 5.915 -7.427 1.00 15.24 N ATOM 492 CA GLN A 36 6.078 6.406 -8.792 1.00 61.45 C ATOM 493 C GLN A 36 4.749 6.156 -9.508 1.00 61.30 C ATOM 494 O GLN A 36 4.006 5.245 -9.147 1.00 64.11 O ATOM 495 CB GLN A 36 7.239 5.761 -9.552 1.00 24.11 C ATOM 496 CG GLN A 36 8.554 5.928 -8.788 1.00 43.51 C ATOM 497 CD GLN A 36 9.046 7.375 -8.852 1.00 41.22 C ATOM 498 OE1 GLN A 36 9.672 7.805 -9.808 1.00 33.43 O ATOM 499 NE2 GLN A 36 8.729 8.102 -7.784 1.00 21.21 N ATOM 0 H GLN A 36 5.842 4.913 -7.341 1.00 15.24 H new ATOM 0 HA GLN A 36 6.256 7.481 -8.763 1.00 61.45 H new ATOM 0 HB2 GLN A 36 7.035 4.701 -9.704 1.00 24.11 H new ATOM 0 HB3 GLN A 36 7.328 6.213 -10.540 1.00 24.11 H new ATOM 0 HG2 GLN A 36 8.414 5.633 -7.748 1.00 43.51 H new ATOM 0 HG3 GLN A 36 9.310 5.264 -9.208 1.00 43.51 H new ATOM 0 HE21 GLN A 36 8.203 7.681 -7.018 1.00 21.21 H new ATOM 0 HE22 GLN A 36 9.012 9.081 -7.731 1.00 21.21 H new ATOM 509 N ALA B 1 23.641 -2.751 -4.221 1.00 40.54 N ATOM 510 CA ALA B 1 22.883 -3.718 -4.997 1.00 3.23 C ATOM 511 C ALA B 1 22.959 -3.349 -6.480 1.00 11.53 C ATOM 512 O ALA B 1 23.346 -2.234 -6.826 1.00 64.11 O ATOM 513 CB ALA B 1 21.443 -3.769 -4.482 1.00 62.13 C ATOM 0 H1 ALA B 1 24.523 -3.189 -3.887 1.00 40.54 H new ATOM 0 H2 ALA B 1 23.866 -1.928 -4.816 1.00 40.54 H new ATOM 0 H3 ALA B 1 23.077 -2.443 -3.404 1.00 40.54 H new ATOM 0 HA ALA B 1 23.306 -4.716 -4.884 1.00 3.23 H new ATOM 0 HB1 ALA B 1 20.874 -4.494 -5.064 1.00 62.13 H new ATOM 0 HB2 ALA B 1 21.442 -4.065 -3.433 1.00 62.13 H new ATOM 0 HB3 ALA B 1 20.986 -2.785 -4.582 1.00 62.13 H new ATOM 519 N ASN B 2 22.584 -4.306 -7.315 1.00 72.41 N ATOM 520 CA ASN B 2 22.605 -4.095 -8.753 1.00 31.03 C ATOM 521 C ASN B 2 21.241 -4.468 -9.338 1.00 60.44 C ATOM 522 O ASN B 2 20.529 -5.301 -8.780 1.00 14.43 O ATOM 523 CB ASN B 2 23.663 -4.974 -9.423 1.00 12.01 C ATOM 524 CG ASN B 2 23.510 -6.436 -8.999 1.00 30.21 C ATOM 525 OD1 ASN B 2 22.419 -6.931 -8.766 1.00 24.44 O ATOM 526 ND2 ASN B 2 24.661 -7.097 -8.911 1.00 31.02 N ATOM 0 H ASN B 2 22.264 -5.230 -7.024 1.00 72.41 H new ATOM 0 HA ASN B 2 22.838 -3.046 -8.937 1.00 31.03 H new ATOM 0 HB2 ASN B 2 23.574 -4.895 -10.506 1.00 12.01 H new ATOM 0 HB3 ASN B 2 24.658 -4.617 -9.158 1.00 12.01 H new ATOM 0 HD21 ASN B 2 24.665 -8.079 -8.634 1.00 31.02 H new ATOM 0 HD22 ASN B 2 25.539 -6.622 -9.120 1.00 31.02 H new ATOM 533 N GLU B 3 20.919 -3.833 -10.456 1.00 42.22 N ATOM 534 CA GLU B 3 19.654 -4.087 -11.123 1.00 64.41 C ATOM 535 C GLU B 3 19.405 -5.593 -11.233 1.00 31.01 C ATOM 536 O GLU B 3 20.344 -6.386 -11.183 1.00 73.33 O ATOM 537 CB GLU B 3 19.618 -3.424 -12.501 1.00 50.35 C ATOM 538 CG GLU B 3 19.752 -1.904 -12.382 1.00 72.20 C ATOM 539 CD GLU B 3 19.860 -1.253 -13.762 1.00 53.13 C ATOM 540 OE1 GLU B 3 19.461 -1.860 -14.767 1.00 63.40 O ATOM 541 OE2 GLU B 3 20.378 -0.073 -13.769 1.00 11.34 O ATOM 0 H GLU B 3 21.513 -3.143 -10.916 1.00 42.22 H new ATOM 0 HA GLU B 3 18.856 -3.649 -10.524 1.00 64.41 H new ATOM 0 HB2 GLU B 3 20.426 -3.817 -13.119 1.00 50.35 H new ATOM 0 HB3 GLU B 3 18.683 -3.672 -13.004 1.00 50.35 H new ATOM 0 HG2 GLU B 3 18.890 -1.500 -11.852 1.00 72.20 H new ATOM 0 HG3 GLU B 3 20.634 -1.658 -11.790 1.00 72.20 H new ATOM 548 N GLY B 4 18.135 -5.941 -11.379 1.00 53.42 N ATOM 549 CA GLY B 4 17.751 -7.337 -11.496 1.00 71.13 C ATOM 550 C GLY B 4 17.957 -8.076 -10.172 1.00 54.51 C ATOM 551 O GLY B 4 18.329 -9.248 -10.163 1.00 25.24 O ATOM 0 H GLY B 4 17.359 -5.280 -11.419 1.00 53.42 H new ATOM 0 HA2 GLY B 4 16.705 -7.406 -11.796 1.00 71.13 H new ATOM 0 HA3 GLY B 4 18.340 -7.815 -12.279 1.00 71.13 H new ATOM 555 N ASP B 5 17.705 -7.360 -9.087 1.00 13.42 N ATOM 556 CA ASP B 5 17.858 -7.931 -7.760 1.00 73.42 C ATOM 557 C ASP B 5 16.493 -7.980 -7.070 1.00 61.20 C ATOM 558 O ASP B 5 15.542 -7.343 -7.520 1.00 64.41 O ATOM 559 CB ASP B 5 18.793 -7.082 -6.898 1.00 2.02 C ATOM 560 CG ASP B 5 20.200 -7.654 -6.712 1.00 64.52 C ATOM 561 OD1 ASP B 5 20.771 -8.256 -7.634 1.00 3.52 O ATOM 562 OD2 ASP B 5 20.719 -7.459 -5.547 1.00 73.32 O ATOM 0 H ASP B 5 17.395 -6.388 -9.100 1.00 13.42 H new ATOM 0 HA ASP B 5 18.279 -8.930 -7.870 1.00 73.42 H new ATOM 0 HB2 ASP B 5 18.876 -6.092 -7.346 1.00 2.02 H new ATOM 0 HB3 ASP B 5 18.338 -6.951 -5.916 1.00 2.02 H new ATOM 567 N VAL B 6 16.440 -8.743 -5.988 1.00 2.43 N ATOM 568 CA VAL B 6 15.208 -8.883 -5.231 1.00 1.45 C ATOM 569 C VAL B 6 15.502 -8.675 -3.743 1.00 50.55 C ATOM 570 O VAL B 6 16.451 -9.245 -3.208 1.00 31.01 O ATOM 571 CB VAL B 6 14.562 -10.238 -5.528 1.00 42.45 C ATOM 572 CG1 VAL B 6 13.617 -10.654 -4.400 1.00 15.11 C ATOM 573 CG2 VAL B 6 13.834 -10.214 -6.874 1.00 31.02 C ATOM 0 H VAL B 6 17.230 -9.271 -5.618 1.00 2.43 H new ATOM 0 HA VAL B 6 14.488 -8.122 -5.530 1.00 1.45 H new ATOM 0 HB VAL B 6 15.356 -10.982 -5.590 1.00 42.45 H new ATOM 0 HG11 VAL B 6 13.171 -11.620 -4.636 1.00 15.11 H new ATOM 0 HG12 VAL B 6 14.175 -10.730 -3.467 1.00 15.11 H new ATOM 0 HG13 VAL B 6 12.830 -9.908 -4.291 1.00 15.11 H new ATOM 0 HG21 VAL B 6 13.384 -11.189 -7.061 1.00 31.02 H new ATOM 0 HG22 VAL B 6 13.055 -9.452 -6.853 1.00 31.02 H new ATOM 0 HG23 VAL B 6 14.545 -9.984 -7.668 1.00 31.02 H new ATOM 583 N TYR B 7 14.668 -7.855 -3.118 1.00 23.55 N ATOM 584 CA TYR B 7 14.826 -7.565 -1.703 1.00 0.01 C ATOM 585 C TYR B 7 13.549 -7.895 -0.929 1.00 40.54 C ATOM 586 O TYR B 7 12.497 -7.307 -1.180 1.00 63.14 O ATOM 587 CB TYR B 7 15.092 -6.061 -1.609 1.00 51.11 C ATOM 588 CG TYR B 7 16.573 -5.685 -1.684 1.00 43.13 C ATOM 589 CD1 TYR B 7 17.384 -5.850 -0.579 1.00 11.44 C ATOM 590 CD2 TYR B 7 17.099 -5.181 -2.855 1.00 71.34 C ATOM 591 CE1 TYR B 7 18.778 -5.496 -0.649 1.00 5.12 C ATOM 592 CE2 TYR B 7 18.493 -4.827 -2.927 1.00 12.03 C ATOM 593 CZ TYR B 7 19.264 -5.002 -1.819 1.00 12.32 C ATOM 594 OH TYR B 7 20.580 -4.667 -1.886 1.00 21.52 O ATOM 0 H TYR B 7 13.882 -7.383 -3.565 1.00 23.55 H new ATOM 0 HA TYR B 7 15.634 -8.160 -1.277 1.00 0.01 H new ATOM 0 HB2 TYR B 7 14.559 -5.557 -2.415 1.00 51.11 H new ATOM 0 HB3 TYR B 7 14.680 -5.687 -0.672 1.00 51.11 H new ATOM 0 HD1 TYR B 7 16.973 -6.245 0.338 1.00 11.44 H new ATOM 0 HD2 TYR B 7 16.464 -5.052 -3.719 1.00 71.34 H new ATOM 0 HE1 TYR B 7 19.423 -5.620 0.208 1.00 5.12 H new ATOM 0 HE2 TYR B 7 18.917 -4.432 -3.839 1.00 12.03 H new ATOM 0 HH TYR B 7 21.094 -5.238 -1.278 1.00 21.52 H new ATOM 604 N LYS B 8 13.681 -8.833 -0.003 1.00 72.04 N ATOM 605 CA LYS B 8 12.549 -9.247 0.809 1.00 62.41 C ATOM 606 C LYS B 8 12.832 -8.917 2.276 1.00 60.01 C ATOM 607 O LYS B 8 13.927 -9.173 2.774 1.00 34.43 O ATOM 608 CB LYS B 8 12.225 -10.722 0.562 1.00 52.30 C ATOM 609 CG LYS B 8 12.879 -11.613 1.620 1.00 10.52 C ATOM 610 CD LYS B 8 11.991 -11.735 2.859 1.00 14.14 C ATOM 611 CE LYS B 8 11.466 -13.164 3.018 1.00 13.42 C ATOM 612 NZ LYS B 8 9.986 -13.174 3.032 1.00 52.13 N ATOM 0 H LYS B 8 14.554 -9.318 0.203 1.00 72.04 H new ATOM 0 HA LYS B 8 11.653 -8.695 0.525 1.00 62.41 H new ATOM 0 HB2 LYS B 8 11.145 -10.868 0.576 1.00 52.30 H new ATOM 0 HB3 LYS B 8 12.573 -11.013 -0.429 1.00 52.30 H new ATOM 0 HG2 LYS B 8 13.065 -12.603 1.203 1.00 10.52 H new ATOM 0 HG3 LYS B 8 13.847 -11.199 1.901 1.00 10.52 H new ATOM 0 HD2 LYS B 8 12.557 -11.451 3.746 1.00 14.14 H new ATOM 0 HD3 LYS B 8 11.153 -11.042 2.780 1.00 14.14 H new ATOM 0 HE2 LYS B 8 11.832 -13.785 2.201 1.00 13.42 H new ATOM 0 HE3 LYS B 8 11.847 -13.597 3.943 1.00 13.42 H new ATOM 0 HZ1 LYS B 8 9.646 -14.151 3.141 1.00 52.13 H new ATOM 0 HZ2 LYS B 8 9.642 -12.598 3.827 1.00 52.13 H new ATOM 0 HZ3 LYS B 8 9.628 -12.780 2.139 1.00 52.13 H new ATOM 625 N CYS B 9 11.825 -8.352 2.926 1.00 22.35 N ATOM 626 CA CYS B 9 11.951 -7.985 4.326 1.00 20.30 C ATOM 627 C CYS B 9 11.855 -9.258 5.169 1.00 63.25 C ATOM 628 O CYS B 9 11.124 -10.183 4.820 1.00 63.33 O ATOM 629 CB CYS B 9 10.902 -6.949 4.736 1.00 74.14 C ATOM 630 SG CYS B 9 11.011 -6.394 6.478 1.00 12.01 S ATOM 0 H CYS B 9 10.919 -8.140 2.509 1.00 22.35 H new ATOM 0 HA CYS B 9 12.919 -7.512 4.494 1.00 20.30 H new ATOM 0 HB2 CYS B 9 10.997 -6.079 4.086 1.00 74.14 H new ATOM 0 HB3 CYS B 9 9.911 -7.369 4.564 1.00 74.14 H new ATOM 0 HG CYS B 9 9.848 -5.964 6.870 1.00 12.01 H new ATOM 635 N GLU B 10 12.605 -9.265 6.261 1.00 12.24 N ATOM 636 CA GLU B 10 12.613 -10.410 7.156 1.00 4.51 C ATOM 637 C GLU B 10 11.662 -10.172 8.330 1.00 21.03 C ATOM 638 O GLU B 10 11.912 -10.640 9.440 1.00 32.23 O ATOM 639 CB GLU B 10 14.030 -10.709 7.649 1.00 31.11 C ATOM 640 CG GLU B 10 14.761 -11.642 6.683 1.00 63.32 C ATOM 641 CD GLU B 10 14.780 -13.078 7.215 1.00 53.54 C ATOM 642 OE1 GLU B 10 14.562 -13.296 8.415 1.00 23.20 O ATOM 643 OE2 GLU B 10 15.032 -13.983 6.331 1.00 74.05 O ATOM 0 H GLU B 10 13.211 -8.496 6.546 1.00 12.24 H new ATOM 0 HA GLU B 10 12.264 -11.282 6.603 1.00 4.51 H new ATOM 0 HB2 GLU B 10 14.587 -9.778 7.752 1.00 31.11 H new ATOM 0 HB3 GLU B 10 13.986 -11.165 8.638 1.00 31.11 H new ATOM 0 HG2 GLU B 10 14.273 -11.618 5.709 1.00 63.32 H new ATOM 0 HG3 GLU B 10 15.783 -11.291 6.536 1.00 63.32 H new ATOM 650 N LEU B 11 10.591 -9.446 8.046 1.00 1.44 N ATOM 651 CA LEU B 11 9.602 -9.140 9.065 1.00 23.32 C ATOM 652 C LEU B 11 8.204 -9.195 8.445 1.00 24.44 C ATOM 653 O LEU B 11 7.498 -10.193 8.584 1.00 25.05 O ATOM 654 CB LEU B 11 9.923 -7.806 9.741 1.00 13.33 C ATOM 655 CG LEU B 11 8.925 -7.334 10.801 1.00 23.14 C ATOM 656 CD1 LEU B 11 8.512 -8.488 11.717 1.00 14.22 C ATOM 657 CD2 LEU B 11 9.483 -6.148 11.590 1.00 44.34 C ATOM 0 H LEU B 11 10.386 -9.061 7.124 1.00 1.44 H new ATOM 0 HA LEU B 11 9.629 -9.887 9.859 1.00 23.32 H new ATOM 0 HB2 LEU B 11 10.906 -7.884 10.205 1.00 13.33 H new ATOM 0 HB3 LEU B 11 9.994 -7.039 8.970 1.00 13.33 H new ATOM 0 HG LEU B 11 8.025 -6.988 10.293 1.00 23.14 H new ATOM 0 HD11 LEU B 11 7.803 -8.126 12.461 1.00 14.22 H new ATOM 0 HD12 LEU B 11 8.046 -9.275 11.124 1.00 14.22 H new ATOM 0 HD13 LEU B 11 9.393 -8.887 12.220 1.00 14.22 H new ATOM 0 HD21 LEU B 11 8.754 -5.832 12.336 1.00 44.34 H new ATOM 0 HD22 LEU B 11 10.407 -6.444 12.087 1.00 44.34 H new ATOM 0 HD23 LEU B 11 9.686 -5.321 10.909 1.00 44.34 H new ATOM 669 N CYS B 12 7.846 -8.110 7.775 1.00 30.43 N ATOM 670 CA CYS B 12 6.545 -8.022 7.133 1.00 22.34 C ATOM 671 C CYS B 12 6.505 -9.036 5.988 1.00 33.12 C ATOM 672 O CYS B 12 5.517 -9.750 5.821 1.00 70.44 O ATOM 673 CB CYS B 12 6.248 -6.602 6.648 1.00 24.52 C ATOM 674 SG CYS B 12 7.530 -5.879 5.561 1.00 64.22 S ATOM 0 H CYS B 12 8.434 -7.284 7.663 1.00 30.43 H new ATOM 0 HA CYS B 12 5.764 -8.259 7.855 1.00 22.34 H new ATOM 0 HB2 CYS B 12 5.298 -6.607 6.113 1.00 24.52 H new ATOM 0 HB3 CYS B 12 6.121 -5.956 7.516 1.00 24.52 H new ATOM 0 HG CYS B 12 7.175 -4.679 5.210 1.00 64.22 H new ATOM 679 N GLY B 13 7.590 -9.067 5.229 1.00 20.41 N ATOM 680 CA GLY B 13 7.692 -9.982 4.105 1.00 54.14 C ATOM 681 C GLY B 13 7.508 -9.243 2.778 1.00 12.15 C ATOM 682 O GLY B 13 7.029 -9.819 1.802 1.00 21.55 O ATOM 0 H GLY B 13 8.407 -8.473 5.370 1.00 20.41 H new ATOM 0 HA2 GLY B 13 8.664 -10.474 4.119 1.00 54.14 H new ATOM 0 HA3 GLY B 13 6.938 -10.763 4.198 1.00 54.14 H new ATOM 686 N GLN B 14 7.896 -7.976 2.784 1.00 20.02 N ATOM 687 CA GLN B 14 7.780 -7.152 1.593 1.00 3.25 C ATOM 688 C GLN B 14 8.931 -7.446 0.630 1.00 41.40 C ATOM 689 O GLN B 14 10.092 -7.187 0.946 1.00 42.24 O ATOM 690 CB GLN B 14 7.736 -5.666 1.958 1.00 34.21 C ATOM 691 CG GLN B 14 7.771 -4.793 0.702 1.00 73.33 C ATOM 692 CD GLN B 14 7.255 -3.383 1.000 1.00 61.22 C ATOM 693 OE1 GLN B 14 6.401 -2.849 0.312 1.00 44.44 O ATOM 694 NE2 GLN B 14 7.820 -2.814 2.061 1.00 10.41 N ATOM 0 H GLN B 14 8.291 -7.500 3.595 1.00 20.02 H new ATOM 0 HA GLN B 14 6.843 -7.398 1.094 1.00 3.25 H new ATOM 0 HB2 GLN B 14 6.831 -5.454 2.528 1.00 34.21 H new ATOM 0 HB3 GLN B 14 8.582 -5.420 2.600 1.00 34.21 H new ATOM 0 HG2 GLN B 14 8.791 -4.738 0.321 1.00 73.33 H new ATOM 0 HG3 GLN B 14 7.163 -5.249 -0.079 1.00 73.33 H new ATOM 0 HE21 GLN B 14 8.529 -3.318 2.593 1.00 10.41 H new ATOM 0 HE22 GLN B 14 7.544 -1.873 2.343 1.00 10.41 H new ATOM 703 N VAL B 15 8.570 -7.983 -0.526 1.00 45.45 N ATOM 704 CA VAL B 15 9.559 -8.314 -1.538 1.00 51.23 C ATOM 705 C VAL B 15 9.421 -7.348 -2.717 1.00 54.14 C ATOM 706 O VAL B 15 8.333 -7.189 -3.268 1.00 44.44 O ATOM 707 CB VAL B 15 9.416 -9.781 -1.948 1.00 43.21 C ATOM 708 CG1 VAL B 15 10.702 -10.297 -2.599 1.00 12.30 C ATOM 709 CG2 VAL B 15 9.022 -10.648 -0.751 1.00 75.32 C ATOM 0 H VAL B 15 7.607 -8.197 -0.784 1.00 45.45 H new ATOM 0 HA VAL B 15 10.567 -8.197 -1.139 1.00 51.23 H new ATOM 0 HB VAL B 15 8.617 -9.846 -2.687 1.00 43.21 H new ATOM 0 HG11 VAL B 15 10.573 -11.342 -2.881 1.00 12.30 H new ATOM 0 HG12 VAL B 15 10.922 -9.706 -3.488 1.00 12.30 H new ATOM 0 HG13 VAL B 15 11.527 -10.211 -1.892 1.00 12.30 H new ATOM 0 HG21 VAL B 15 8.927 -11.686 -1.069 1.00 75.32 H new ATOM 0 HG22 VAL B 15 9.789 -10.574 0.020 1.00 75.32 H new ATOM 0 HG23 VAL B 15 8.069 -10.303 -0.350 1.00 75.32 H new ATOM 719 N VAL B 16 10.538 -6.729 -3.068 1.00 1.05 N ATOM 720 CA VAL B 16 10.555 -5.782 -4.170 1.00 60.30 C ATOM 721 C VAL B 16 11.738 -6.097 -5.088 1.00 61.24 C ATOM 722 O VAL B 16 12.844 -6.356 -4.616 1.00 32.14 O ATOM 723 CB VAL B 16 10.581 -4.351 -3.631 1.00 61.02 C ATOM 724 CG1 VAL B 16 9.588 -4.182 -2.479 1.00 40.53 C ATOM 725 CG2 VAL B 16 11.993 -3.952 -3.201 1.00 22.40 C ATOM 0 H VAL B 16 11.439 -6.865 -2.609 1.00 1.05 H new ATOM 0 HA VAL B 16 9.647 -5.873 -4.766 1.00 60.30 H new ATOM 0 HB VAL B 16 10.276 -3.684 -4.437 1.00 61.02 H new ATOM 0 HG11 VAL B 16 9.626 -3.156 -2.114 1.00 40.53 H new ATOM 0 HG12 VAL B 16 8.581 -4.405 -2.831 1.00 40.53 H new ATOM 0 HG13 VAL B 16 9.849 -4.865 -1.671 1.00 40.53 H new ATOM 0 HG21 VAL B 16 11.983 -2.930 -2.822 1.00 22.40 H new ATOM 0 HG22 VAL B 16 12.339 -4.626 -2.418 1.00 22.40 H new ATOM 0 HG23 VAL B 16 12.665 -4.015 -4.057 1.00 22.40 H new ATOM 735 N LYS B 17 11.465 -6.064 -6.384 1.00 63.04 N ATOM 736 CA LYS B 17 12.493 -6.342 -7.373 1.00 44.42 C ATOM 737 C LYS B 17 13.102 -5.024 -7.854 1.00 2.23 C ATOM 738 O LYS B 17 12.428 -4.223 -8.500 1.00 32.13 O ATOM 739 CB LYS B 17 11.931 -7.208 -8.502 1.00 51.44 C ATOM 740 CG LYS B 17 13.015 -7.541 -9.529 1.00 70.34 C ATOM 741 CD LYS B 17 13.102 -6.458 -10.606 1.00 51.14 C ATOM 742 CE LYS B 17 13.871 -6.962 -11.829 1.00 52.41 C ATOM 743 NZ LYS B 17 14.452 -5.826 -12.580 1.00 24.13 N ATOM 0 H LYS B 17 10.547 -5.849 -6.772 1.00 63.04 H new ATOM 0 HA LYS B 17 13.301 -6.923 -6.929 1.00 44.42 H new ATOM 0 HB2 LYS B 17 11.521 -8.130 -8.089 1.00 51.44 H new ATOM 0 HB3 LYS B 17 11.109 -6.685 -8.992 1.00 51.44 H new ATOM 0 HG2 LYS B 17 13.978 -7.638 -9.028 1.00 70.34 H new ATOM 0 HG3 LYS B 17 12.798 -8.503 -9.993 1.00 70.34 H new ATOM 0 HD2 LYS B 17 12.098 -6.154 -10.903 1.00 51.14 H new ATOM 0 HD3 LYS B 17 13.596 -5.575 -10.200 1.00 51.14 H new ATOM 0 HE2 LYS B 17 14.664 -7.640 -11.513 1.00 52.41 H new ATOM 0 HE3 LYS B 17 13.204 -7.531 -12.477 1.00 52.41 H new ATOM 0 HZ1 LYS B 17 14.668 -6.127 -13.552 1.00 24.13 H new ATOM 0 HZ2 LYS B 17 13.771 -5.041 -12.604 1.00 24.13 H new ATOM 0 HZ3 LYS B 17 15.326 -5.512 -12.113 1.00 24.13 H new ATOM 756 N VAL B 18 14.371 -4.838 -7.520 1.00 70.34 N ATOM 757 CA VAL B 18 15.078 -3.630 -7.910 1.00 65.32 C ATOM 758 C VAL B 18 15.260 -3.619 -9.429 1.00 24.23 C ATOM 759 O VAL B 18 15.839 -4.546 -9.996 1.00 1.45 O ATOM 760 CB VAL B 18 16.402 -3.530 -7.149 1.00 11.15 C ATOM 761 CG1 VAL B 18 17.255 -2.377 -7.681 1.00 33.23 C ATOM 762 CG2 VAL B 18 16.160 -3.384 -5.645 1.00 15.12 C ATOM 0 H VAL B 18 14.928 -5.504 -6.984 1.00 70.34 H new ATOM 0 HA VAL B 18 14.498 -2.746 -7.645 1.00 65.32 H new ATOM 0 HB VAL B 18 16.952 -4.457 -7.312 1.00 11.15 H new ATOM 0 HG11 VAL B 18 18.190 -2.328 -7.123 1.00 33.23 H new ATOM 0 HG12 VAL B 18 17.471 -2.541 -8.737 1.00 33.23 H new ATOM 0 HG13 VAL B 18 16.713 -1.439 -7.563 1.00 33.23 H new ATOM 0 HG21 VAL B 18 17.117 -3.315 -5.128 1.00 15.12 H new ATOM 0 HG22 VAL B 18 15.579 -2.481 -5.456 1.00 15.12 H new ATOM 0 HG23 VAL B 18 15.611 -4.252 -5.279 1.00 15.12 H new ATOM 772 N LEU B 19 14.757 -2.560 -10.045 1.00 40.33 N ATOM 773 CA LEU B 19 14.857 -2.415 -11.488 1.00 25.32 C ATOM 774 C LEU B 19 16.012 -1.470 -11.823 1.00 2.11 C ATOM 775 O LEU B 19 16.752 -1.702 -12.778 1.00 41.21 O ATOM 776 CB LEU B 19 13.515 -1.979 -12.077 1.00 13.51 C ATOM 777 CG LEU B 19 13.013 -0.596 -11.652 1.00 24.33 C ATOM 778 CD1 LEU B 19 12.536 0.209 -12.862 1.00 50.51 C ATOM 779 CD2 LEU B 19 11.932 -0.712 -10.576 1.00 44.22 C ATOM 0 H LEU B 19 14.279 -1.794 -9.572 1.00 40.33 H new ATOM 0 HA LEU B 19 15.086 -3.375 -11.952 1.00 25.32 H new ATOM 0 HB2 LEU B 19 13.595 -1.996 -13.164 1.00 13.51 H new ATOM 0 HB3 LEU B 19 12.762 -2.718 -11.801 1.00 13.51 H new ATOM 0 HG LEU B 19 13.847 -0.050 -11.211 1.00 24.33 H new ATOM 0 HD11 LEU B 19 12.185 1.187 -12.533 1.00 50.51 H new ATOM 0 HD12 LEU B 19 13.361 0.337 -13.562 1.00 50.51 H new ATOM 0 HD13 LEU B 19 11.721 -0.322 -13.354 1.00 50.51 H new ATOM 0 HD21 LEU B 19 11.593 0.284 -10.292 1.00 44.22 H new ATOM 0 HD22 LEU B 19 11.090 -1.284 -10.966 1.00 44.22 H new ATOM 0 HD23 LEU B 19 12.341 -1.219 -9.702 1.00 44.22 H new ATOM 791 N GLU B 20 16.133 -0.425 -11.018 1.00 34.25 N ATOM 792 CA GLU B 20 17.185 0.557 -11.217 1.00 20.20 C ATOM 793 C GLU B 20 18.023 0.700 -9.945 1.00 63.10 C ATOM 794 O GLU B 20 17.492 0.997 -8.876 1.00 43.01 O ATOM 795 CB GLU B 20 16.603 1.905 -11.645 1.00 44.05 C ATOM 796 CG GLU B 20 17.629 2.717 -12.440 1.00 35.21 C ATOM 797 CD GLU B 20 17.077 3.102 -13.814 1.00 41.12 C ATOM 798 OE1 GLU B 20 16.080 3.835 -13.899 1.00 33.14 O ATOM 799 OE2 GLU B 20 17.723 2.613 -14.817 1.00 41.24 O ATOM 0 H GLU B 20 15.519 -0.237 -10.226 1.00 34.25 H new ATOM 0 HA GLU B 20 17.834 0.208 -12.020 1.00 20.20 H new ATOM 0 HB2 GLU B 20 15.712 1.744 -12.252 1.00 44.05 H new ATOM 0 HB3 GLU B 20 16.292 2.467 -10.764 1.00 44.05 H new ATOM 0 HG2 GLU B 20 17.894 3.617 -11.885 1.00 35.21 H new ATOM 0 HG3 GLU B 20 18.543 2.136 -12.561 1.00 35.21 H new ATOM 806 N GLU B 21 19.321 0.483 -10.103 1.00 21.23 N ATOM 807 CA GLU B 21 20.239 0.584 -8.981 1.00 62.11 C ATOM 808 C GLU B 21 20.521 2.053 -8.657 1.00 23.11 C ATOM 809 O GLU B 21 20.528 2.899 -9.550 1.00 63.21 O ATOM 810 CB GLU B 21 21.537 -0.174 -9.263 1.00 60.23 C ATOM 811 CG GLU B 21 22.582 0.104 -8.181 1.00 31.21 C ATOM 812 CD GLU B 21 23.955 -0.431 -8.594 1.00 13.02 C ATOM 813 OE1 GLU B 21 24.046 -1.266 -9.507 1.00 0.15 O ATOM 814 OE2 GLU B 21 24.949 0.052 -7.930 1.00 21.32 O ATOM 0 H GLU B 21 19.758 0.238 -10.991 1.00 21.23 H new ATOM 0 HA GLU B 21 19.770 0.123 -8.111 1.00 62.11 H new ATOM 0 HB2 GLU B 21 21.334 -1.244 -9.311 1.00 60.23 H new ATOM 0 HB3 GLU B 21 21.930 0.120 -10.236 1.00 60.23 H new ATOM 0 HG2 GLU B 21 22.646 1.177 -7.999 1.00 31.21 H new ATOM 0 HG3 GLU B 21 22.273 -0.361 -7.244 1.00 31.21 H new ATOM 821 N GLY B 22 20.747 2.311 -7.377 1.00 64.13 N ATOM 822 CA GLY B 22 21.030 3.662 -6.925 1.00 10.24 C ATOM 823 C GLY B 22 22.346 3.716 -6.146 1.00 73.44 C ATOM 824 O GLY B 22 23.391 4.041 -6.707 1.00 55.30 O ATOM 0 H GLY B 22 20.740 1.607 -6.639 1.00 64.13 H new ATOM 0 HA2 GLY B 22 21.083 4.332 -7.783 1.00 10.24 H new ATOM 0 HA3 GLY B 22 20.215 4.016 -6.294 1.00 10.24 H new ATOM 828 N GLY B 23 22.251 3.392 -4.865 1.00 24.25 N ATOM 829 CA GLY B 23 23.421 3.399 -4.003 1.00 43.51 C ATOM 830 C GLY B 23 23.021 3.558 -2.535 1.00 50.42 C ATOM 831 O GLY B 23 23.614 4.355 -1.809 1.00 53.33 O ATOM 0 H GLY B 23 21.382 3.123 -4.403 1.00 24.25 H new ATOM 0 HA2 GLY B 23 23.978 2.471 -4.133 1.00 43.51 H new ATOM 0 HA3 GLY B 23 24.085 4.213 -4.293 1.00 43.51 H new ATOM 835 N GLY B 24 22.017 2.789 -2.143 1.00 33.33 N ATOM 836 CA GLY B 24 21.529 2.834 -0.774 1.00 3.12 C ATOM 837 C GLY B 24 20.943 1.485 -0.355 1.00 51.13 C ATOM 838 O GLY B 24 21.135 0.481 -1.041 1.00 30.25 O ATOM 0 H GLY B 24 21.527 2.131 -2.749 1.00 33.33 H new ATOM 0 HA2 GLY B 24 22.344 3.104 -0.103 1.00 3.12 H new ATOM 0 HA3 GLY B 24 20.769 3.609 -0.681 1.00 3.12 H new ATOM 842 N THR B 25 20.239 1.504 0.767 1.00 62.31 N ATOM 843 CA THR B 25 19.623 0.294 1.285 1.00 41.30 C ATOM 844 C THR B 25 18.119 0.502 1.478 1.00 64.34 C ATOM 845 O THR B 25 17.646 1.636 1.513 1.00 12.22 O ATOM 846 CB THR B 25 20.353 -0.094 2.573 1.00 70.24 C ATOM 847 OG1 THR B 25 21.202 -1.168 2.180 1.00 22.11 O ATOM 848 CG2 THR B 25 19.418 -0.718 3.610 1.00 13.45 C ATOM 0 H THR B 25 20.081 2.338 1.332 1.00 62.31 H new ATOM 0 HA THR B 25 19.717 -0.531 0.579 1.00 41.30 H new ATOM 0 HB THR B 25 20.831 0.788 3.000 1.00 70.24 H new ATOM 0 HG1 THR B 25 21.094 -1.916 2.804 1.00 22.11 H new ATOM 0 HG21 THR B 25 19.986 -0.975 4.504 1.00 13.45 H new ATOM 0 HG22 THR B 25 18.635 -0.005 3.870 1.00 13.45 H new ATOM 0 HG23 THR B 25 18.965 -1.619 3.196 1.00 13.45 H new ATOM 856 N LEU B 26 17.412 -0.612 1.597 1.00 55.03 N ATOM 857 CA LEU B 26 15.972 -0.567 1.784 1.00 13.22 C ATOM 858 C LEU B 26 15.639 -0.926 3.234 1.00 63.53 C ATOM 859 O LEU B 26 15.140 -2.017 3.508 1.00 11.02 O ATOM 860 CB LEU B 26 15.268 -1.452 0.754 1.00 21.43 C ATOM 861 CG LEU B 26 15.763 -1.327 -0.688 1.00 44.20 C ATOM 862 CD1 LEU B 26 15.337 -2.536 -1.522 1.00 34.21 C ATOM 863 CD2 LEU B 26 15.303 -0.008 -1.313 1.00 71.41 C ATOM 0 H LEU B 26 17.809 -1.551 1.568 1.00 55.03 H new ATOM 0 HA LEU B 26 15.597 0.442 1.610 1.00 13.22 H new ATOM 0 HB2 LEU B 26 15.374 -2.491 1.065 1.00 21.43 H new ATOM 0 HB3 LEU B 26 14.203 -1.221 0.773 1.00 21.43 H new ATOM 0 HG LEU B 26 16.853 -1.314 -0.675 1.00 44.20 H new ATOM 0 HD11 LEU B 26 15.702 -2.421 -2.543 1.00 34.21 H new ATOM 0 HD12 LEU B 26 15.755 -3.444 -1.087 1.00 34.21 H new ATOM 0 HD13 LEU B 26 14.249 -2.606 -1.532 1.00 34.21 H new ATOM 0 HD21 LEU B 26 15.668 0.056 -2.338 1.00 71.41 H new ATOM 0 HD22 LEU B 26 14.214 0.035 -1.313 1.00 71.41 H new ATOM 0 HD23 LEU B 26 15.699 0.826 -0.734 1.00 71.41 H new ATOM 875 N VAL B 27 15.929 0.011 4.124 1.00 31.53 N ATOM 876 CA VAL B 27 15.668 -0.194 5.538 1.00 34.54 C ATOM 877 C VAL B 27 14.157 -0.283 5.766 1.00 72.11 C ATOM 878 O VAL B 27 13.460 0.729 5.729 1.00 52.45 O ATOM 879 CB VAL B 27 16.331 0.914 6.360 1.00 22.41 C ATOM 880 CG1 VAL B 27 16.071 0.720 7.855 1.00 70.44 C ATOM 881 CG2 VAL B 27 17.832 0.987 6.070 1.00 72.23 C ATOM 0 H VAL B 27 16.342 0.914 3.893 1.00 31.53 H new ATOM 0 HA VAL B 27 16.104 -1.135 5.873 1.00 34.54 H new ATOM 0 HB VAL B 27 15.885 1.863 6.064 1.00 22.41 H new ATOM 0 HG11 VAL B 27 16.553 1.521 8.415 1.00 70.44 H new ATOM 0 HG12 VAL B 27 14.998 0.741 8.043 1.00 70.44 H new ATOM 0 HG13 VAL B 27 16.477 -0.240 8.173 1.00 70.44 H new ATOM 0 HG21 VAL B 27 18.280 1.782 6.666 1.00 72.23 H new ATOM 0 HG22 VAL B 27 18.299 0.035 6.325 1.00 72.23 H new ATOM 0 HG23 VAL B 27 17.988 1.196 5.012 1.00 72.23 H new ATOM 891 N CYS B 28 13.696 -1.503 5.996 1.00 23.13 N ATOM 892 CA CYS B 28 12.282 -1.738 6.229 1.00 74.30 C ATOM 893 C CYS B 28 12.119 -2.359 7.618 1.00 45.12 C ATOM 894 O CYS B 28 12.839 -3.291 7.973 1.00 64.13 O ATOM 895 CB CYS B 28 11.665 -2.614 5.136 1.00 24.13 C ATOM 896 SG CYS B 28 9.839 -2.718 5.174 1.00 14.31 S ATOM 0 H CYS B 28 14.278 -2.340 6.026 1.00 23.13 H new ATOM 0 HA CYS B 28 11.744 -0.791 6.191 1.00 74.30 H new ATOM 0 HB2 CYS B 28 11.973 -2.228 4.164 1.00 24.13 H new ATOM 0 HB3 CYS B 28 12.074 -3.621 5.223 1.00 24.13 H new ATOM 0 HG CYS B 28 9.478 -3.953 5.358 1.00 14.31 H new ATOM 901 N CYS B 29 11.170 -1.818 8.366 1.00 4.33 N ATOM 902 CA CYS B 29 10.905 -2.307 9.708 1.00 12.45 C ATOM 903 C CYS B 29 12.164 -2.102 10.553 1.00 1.41 C ATOM 904 O CYS B 29 12.432 -2.874 11.471 1.00 24.45 O ATOM 905 CB CYS B 29 10.457 -3.770 9.699 1.00 12.22 C ATOM 906 SG CYS B 29 8.782 -4.055 9.017 1.00 32.32 S ATOM 0 H CYS B 29 10.574 -1.045 8.068 1.00 4.33 H new ATOM 0 HA CYS B 29 10.080 -1.745 10.145 1.00 12.45 H new ATOM 0 HB2 CYS B 29 11.174 -4.351 9.119 1.00 12.22 H new ATOM 0 HB3 CYS B 29 10.488 -4.151 10.720 1.00 12.22 H new ATOM 0 HG CYS B 29 8.589 -5.331 8.858 1.00 32.32 H new ATOM 911 N GLY B 30 12.903 -1.056 10.210 1.00 31.55 N ATOM 912 CA GLY B 30 14.128 -0.740 10.926 1.00 44.25 C ATOM 913 C GLY B 30 15.196 -1.809 10.684 1.00 52.14 C ATOM 914 O GLY B 30 16.107 -1.974 11.493 1.00 62.43 O ATOM 0 H GLY B 30 12.677 -0.418 9.447 1.00 31.55 H new ATOM 0 HA2 GLY B 30 14.502 0.232 10.603 1.00 44.25 H new ATOM 0 HA3 GLY B 30 13.920 -0.663 11.993 1.00 44.25 H new ATOM 918 N GLU B 31 15.047 -2.506 9.567 1.00 4.25 N ATOM 919 CA GLU B 31 15.987 -3.554 9.209 1.00 21.11 C ATOM 920 C GLU B 31 16.252 -3.538 7.702 1.00 63.32 C ATOM 921 O GLU B 31 15.316 -3.567 6.904 1.00 64.23 O ATOM 922 CB GLU B 31 15.480 -4.924 9.662 1.00 30.52 C ATOM 923 CG GLU B 31 16.631 -5.798 10.164 1.00 45.44 C ATOM 924 CD GLU B 31 16.149 -7.218 10.471 1.00 2.30 C ATOM 925 OE1 GLU B 31 15.739 -7.945 9.554 1.00 60.22 O ATOM 926 OE2 GLU B 31 16.213 -7.558 11.714 1.00 43.01 O ATOM 0 H GLU B 31 14.290 -2.365 8.898 1.00 4.25 H new ATOM 0 HA GLU B 31 16.928 -3.363 9.725 1.00 21.11 H new ATOM 0 HB2 GLU B 31 14.742 -4.798 10.454 1.00 30.52 H new ATOM 0 HB3 GLU B 31 14.976 -5.421 8.833 1.00 30.52 H new ATOM 0 HG2 GLU B 31 17.420 -5.833 9.413 1.00 45.44 H new ATOM 0 HG3 GLU B 31 17.064 -5.355 11.061 1.00 45.44 H new ATOM 933 N ASP B 32 17.531 -3.492 7.358 1.00 5.45 N ATOM 934 CA ASP B 32 17.930 -3.471 5.962 1.00 72.25 C ATOM 935 C ASP B 32 17.442 -4.750 5.277 1.00 51.40 C ATOM 936 O ASP B 32 17.935 -5.839 5.566 1.00 55.04 O ATOM 937 CB ASP B 32 19.453 -3.413 5.825 1.00 72.41 C ATOM 938 CG ASP B 32 19.977 -3.490 4.389 1.00 75.33 C ATOM 939 OD1 ASP B 32 19.238 -4.165 3.575 1.00 25.33 O ATOM 940 OD2 ASP B 32 21.036 -2.933 4.065 1.00 52.42 O ATOM 0 H ASP B 32 18.304 -3.469 8.023 1.00 5.45 H new ATOM 0 HA ASP B 32 17.492 -2.586 5.500 1.00 72.25 H new ATOM 0 HB2 ASP B 32 19.808 -2.487 6.276 1.00 72.41 H new ATOM 0 HB3 ASP B 32 19.886 -4.233 6.398 1.00 72.41 H new ATOM 945 N MET B 33 16.478 -4.573 4.384 1.00 64.30 N ATOM 946 CA MET B 33 15.918 -5.699 3.656 1.00 23.12 C ATOM 947 C MET B 33 17.017 -6.668 3.214 1.00 42.42 C ATOM 948 O MET B 33 18.164 -6.267 3.028 1.00 44.00 O ATOM 949 CB MET B 33 15.162 -5.188 2.428 1.00 21.31 C ATOM 950 CG MET B 33 13.949 -6.069 2.125 1.00 33.20 C ATOM 951 SD MET B 33 12.453 -5.102 2.225 1.00 73.42 S ATOM 952 CE MET B 33 12.149 -4.821 0.488 1.00 21.32 C ATOM 0 H MET B 33 16.071 -3.668 4.149 1.00 64.30 H new ATOM 0 HA MET B 33 15.235 -6.232 4.318 1.00 23.12 H new ATOM 0 HB2 MET B 33 14.837 -4.162 2.598 1.00 21.31 H new ATOM 0 HB3 MET B 33 15.829 -5.173 1.566 1.00 21.31 H new ATOM 0 HG2 MET B 33 14.045 -6.504 1.130 1.00 33.20 H new ATOM 0 HG3 MET B 33 13.905 -6.897 2.832 1.00 33.20 H new ATOM 0 HE1 MET B 33 11.127 -4.468 0.350 1.00 21.32 H new ATOM 0 HE2 MET B 33 12.846 -4.071 0.113 1.00 21.32 H new ATOM 0 HE3 MET B 33 12.288 -5.752 -0.061 1.00 21.32 H new ATOM 962 N VAL B 34 16.627 -7.925 3.058 1.00 15.51 N ATOM 963 CA VAL B 34 17.564 -8.953 2.640 1.00 12.05 C ATOM 964 C VAL B 34 17.410 -9.198 1.138 1.00 2.14 C ATOM 965 O VAL B 34 16.368 -8.894 0.560 1.00 62.35 O ATOM 966 CB VAL B 34 17.359 -10.218 3.477 1.00 71.54 C ATOM 967 CG1 VAL B 34 16.933 -9.869 4.904 1.00 2.22 C ATOM 968 CG2 VAL B 34 16.344 -11.153 2.816 1.00 52.02 C ATOM 0 H VAL B 34 15.674 -8.254 3.214 1.00 15.51 H new ATOM 0 HA VAL B 34 18.590 -8.628 2.812 1.00 12.05 H new ATOM 0 HB VAL B 34 18.313 -10.742 3.531 1.00 71.54 H new ATOM 0 HG11 VAL B 34 16.794 -10.786 5.477 1.00 2.22 H new ATOM 0 HG12 VAL B 34 17.704 -9.260 5.375 1.00 2.22 H new ATOM 0 HG13 VAL B 34 15.996 -9.312 4.878 1.00 2.22 H new ATOM 0 HG21 VAL B 34 16.216 -12.044 3.430 1.00 52.02 H new ATOM 0 HG22 VAL B 34 15.387 -10.640 2.717 1.00 52.02 H new ATOM 0 HG23 VAL B 34 16.704 -11.442 1.829 1.00 52.02 H new ATOM 978 N LYS B 35 18.464 -9.744 0.549 1.00 0.32 N ATOM 979 CA LYS B 35 18.459 -10.033 -0.874 1.00 65.13 C ATOM 980 C LYS B 35 17.970 -11.465 -1.099 1.00 14.12 C ATOM 981 O LYS B 35 18.093 -12.312 -0.216 1.00 1.14 O ATOM 982 CB LYS B 35 19.834 -9.751 -1.483 1.00 4.33 C ATOM 983 CG LYS B 35 19.708 -8.938 -2.773 1.00 73.22 C ATOM 984 CD LYS B 35 20.377 -7.570 -2.627 1.00 62.20 C ATOM 985 CE LYS B 35 21.870 -7.653 -2.951 1.00 32.54 C ATOM 986 NZ LYS B 35 22.642 -8.032 -1.746 1.00 53.20 N ATOM 0 H LYS B 35 19.327 -9.994 1.032 1.00 0.32 H new ATOM 0 HA LYS B 35 17.764 -9.373 -1.393 1.00 65.13 H new ATOM 0 HB2 LYS B 35 20.449 -9.208 -0.765 1.00 4.33 H new ATOM 0 HB3 LYS B 35 20.343 -10.692 -1.691 1.00 4.33 H new ATOM 0 HG2 LYS B 35 20.166 -9.484 -3.598 1.00 73.22 H new ATOM 0 HG3 LYS B 35 18.655 -8.807 -3.023 1.00 73.22 H new ATOM 0 HD2 LYS B 35 19.896 -6.853 -3.292 1.00 62.20 H new ATOM 0 HD3 LYS B 35 20.242 -7.202 -1.610 1.00 62.20 H new ATOM 0 HE2 LYS B 35 22.036 -8.385 -3.742 1.00 32.54 H new ATOM 0 HE3 LYS B 35 22.220 -6.692 -3.327 1.00 32.54 H new ATOM 0 HZ1 LYS B 35 23.656 -7.888 -1.924 1.00 53.20 H new ATOM 0 HZ2 LYS B 35 22.344 -7.442 -0.943 1.00 53.20 H new ATOM 0 HZ3 LYS B 35 22.469 -9.033 -1.523 1.00 53.20 H new ATOM 999 N GLN B 36 17.424 -11.692 -2.285 1.00 4.21 N ATOM 1000 CA GLN B 36 16.915 -13.007 -2.636 1.00 41.50 C ATOM 1001 C GLN B 36 17.640 -13.544 -3.872 1.00 4.42 C ATOM 1002 O GLN B 36 18.711 -13.053 -4.229 1.00 75.23 O ATOM 1003 CB GLN B 36 15.403 -12.967 -2.862 1.00 50.30 C ATOM 1004 CG GLN B 36 14.686 -12.334 -1.667 1.00 64.20 C ATOM 1005 CD GLN B 36 14.593 -13.319 -0.500 1.00 71.31 C ATOM 1006 OE1 GLN B 36 13.648 -14.078 -0.369 1.00 75.42 O ATOM 1007 NE2 GLN B 36 15.624 -13.263 0.339 1.00 33.22 N ATOM 0 H GLN B 36 17.323 -10.987 -3.015 1.00 4.21 H new ATOM 0 HA GLN B 36 17.107 -13.684 -1.803 1.00 41.50 H new ATOM 0 HB2 GLN B 36 15.182 -12.399 -3.766 1.00 50.30 H new ATOM 0 HB3 GLN B 36 15.029 -13.978 -3.021 1.00 50.30 H new ATOM 0 HG2 GLN B 36 15.220 -11.438 -1.350 1.00 64.20 H new ATOM 0 HG3 GLN B 36 13.685 -12.020 -1.963 1.00 64.20 H new ATOM 0 HE21 GLN B 36 16.383 -12.603 0.170 1.00 33.22 H new ATOM 0 HE22 GLN B 36 15.655 -13.880 1.151 1.00 33.22 H new