USER MOD reduce.3.24.130724 H: found=0, std=0, add=621, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 618 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 53 CYS SG : rot 23:sc= -0.611 USER MOD Set 1.2: A 57 CYS SG : rot 180:sc= -0.789 USER MOD Set 2.1: A 34 LYS NZ :NH3+ 146:sc= 1.3 (180deg=0.293) USER MOD Set 2.2: A 41 THR OG1 : rot 180:sc=-0.00803 USER MOD Set 3.1: A 32 GLN :FLIP amide:sc= -3.3! C(o=-11!,f=-6.2!) USER MOD Set 3.2: A 72 ASN : amide:sc= -2.89! X(o=-6.2!,f=-6.3) USER MOD Set 4.1: A 12 CYS SG : rot 180:sc= -8.34! USER MOD Set 4.2: A 17 CYS SG : rot -171:sc= 0.94 USER MOD Set 5.1: A 7 TYR OH : rot -73:sc= 0.128 USER MOD Set 5.2: A 70 TYR OH : rot 91:sc= 2 USER MOD Single : A 6 LYS NZ :NH3+ 164:sc= -0.06 (180deg=-0.328) USER MOD Single : A 10 SER OG : rot 146:sc= -2.6! USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ -147:sc= 1.26 (180deg=0.973) USER MOD Single : A 27 HIS : no HE2:sc= 0.0378 K(o=0.038,f=-1.2) USER MOD Single : A 30 LYS NZ :NH3+ 160:sc= -0.0587 (180deg=-0.369) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 50 THR OG1 : rot 52:sc= 0.0338 USER MOD Single : A 64 MET CE :methyl 174:sc=-0.00415 (180deg=-0.0979) USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 74 THR OG1 : rot 180:sc= -1.89! USER MOD Single : A 77 GLN :FLIP amide:sc= -1.97! C(o=-7.4!,f=-2!) USER MOD Single : A 79 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 80 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0154) USER MOD Single : A 85 TYR OH : rot -110:sc= -4.16! USER MOD ----------------------------------------------------------------- ATOM 79 N LYS A 6 10.684 -7.271 0.709 1.00 1.95 N ATOM 80 CA LYS A 6 10.589 -6.809 2.067 1.00 1.86 C ATOM 81 C LYS A 6 9.126 -6.612 2.433 1.00 1.59 C ATOM 82 O LYS A 6 8.600 -7.270 3.324 1.00 2.36 O ATOM 83 CB LYS A 6 11.377 -5.501 2.202 1.00 2.32 C ATOM 84 CG LYS A 6 11.476 -5.017 3.625 1.00 2.95 C ATOM 85 CD LYS A 6 12.169 -6.046 4.500 1.00 3.15 C ATOM 86 CE LYS A 6 13.638 -6.203 4.132 1.00 3.81 C ATOM 87 NZ LYS A 6 14.399 -4.934 4.282 1.00 4.58 N ATOM 0 HA LYS A 6 11.013 -7.544 2.751 1.00 1.86 H new ATOM 0 HB2 LYS A 6 12.381 -5.645 1.803 1.00 2.32 H new ATOM 0 HB3 LYS A 6 10.900 -4.732 1.595 1.00 2.32 H new ATOM 0 HG2 LYS A 6 12.027 -4.077 3.656 1.00 2.95 H new ATOM 0 HG3 LYS A 6 10.478 -4.815 4.015 1.00 2.95 H new ATOM 0 HD2 LYS A 6 12.086 -5.749 5.546 1.00 3.15 H new ATOM 0 HD3 LYS A 6 11.664 -7.007 4.400 1.00 3.15 H new ATOM 0 HE2 LYS A 6 14.088 -6.970 4.763 1.00 3.81 H new ATOM 0 HE3 LYS A 6 13.717 -6.551 3.102 1.00 3.81 H new ATOM 0 HZ1 LYS A 6 15.419 -5.139 4.287 1.00 4.58 H new ATOM 0 HZ2 LYS A 6 14.178 -4.300 3.488 1.00 4.58 H new ATOM 0 HZ3 LYS A 6 14.134 -4.474 5.176 1.00 4.58 H new ATOM 101 N TYR A 7 8.484 -5.754 1.665 1.00 0.92 N ATOM 102 CA TYR A 7 7.115 -5.322 1.875 1.00 0.79 C ATOM 103 C TYR A 7 6.396 -5.176 0.537 1.00 0.68 C ATOM 104 O TYR A 7 6.016 -4.068 0.169 1.00 0.66 O ATOM 105 CB TYR A 7 7.087 -3.955 2.573 1.00 0.97 C ATOM 106 CG TYR A 7 7.709 -3.944 3.926 1.00 1.07 C ATOM 107 CD1 TYR A 7 7.654 -5.060 4.713 1.00 1.30 C ATOM 108 CD2 TYR A 7 8.344 -2.820 4.413 1.00 1.17 C ATOM 109 CE1 TYR A 7 8.214 -5.087 5.953 1.00 1.48 C ATOM 110 CE2 TYR A 7 8.916 -2.821 5.661 1.00 1.31 C ATOM 111 CZ TYR A 7 8.852 -3.962 6.437 1.00 1.41 C ATOM 112 OH TYR A 7 9.422 -3.976 7.691 1.00 1.64 O ATOM 0 H TYR A 7 8.916 -5.323 0.848 1.00 0.92 H new ATOM 0 HA TYR A 7 6.620 -6.072 2.492 1.00 0.79 H new ATOM 0 HB2 TYR A 7 7.601 -3.228 1.944 1.00 0.97 H new ATOM 0 HB3 TYR A 7 6.052 -3.626 2.659 1.00 0.97 H new ATOM 0 HD1 TYR A 7 7.154 -5.942 4.342 1.00 1.30 H new ATOM 0 HD2 TYR A 7 8.392 -1.929 3.805 1.00 1.17 H new ATOM 0 HE1 TYR A 7 8.160 -5.982 6.555 1.00 1.48 H new ATOM 0 HE2 TYR A 7 9.412 -1.937 6.033 1.00 1.31 H new ATOM 0 HH TYR A 7 8.717 -3.950 8.371 1.00 1.64 H new ATOM 122 N PRO A 8 6.228 -6.259 -0.241 1.00 0.74 N ATOM 123 CA PRO A 8 5.410 -6.211 -1.453 1.00 0.77 C ATOM 124 C PRO A 8 3.973 -5.859 -1.096 1.00 0.68 C ATOM 125 O PRO A 8 3.166 -6.735 -0.786 1.00 0.72 O ATOM 126 CB PRO A 8 5.502 -7.633 -2.022 1.00 0.94 C ATOM 127 CG PRO A 8 6.705 -8.230 -1.379 1.00 1.02 C ATOM 128 CD PRO A 8 6.805 -7.594 -0.022 1.00 0.93 C ATOM 0 HA PRO A 8 5.746 -5.459 -2.167 1.00 0.77 H new ATOM 0 HB2 PRO A 8 4.605 -8.209 -1.792 1.00 0.94 H new ATOM 0 HB3 PRO A 8 5.601 -7.618 -3.107 1.00 0.94 H new ATOM 0 HG2 PRO A 8 6.607 -9.312 -1.297 1.00 1.02 H new ATOM 0 HG3 PRO A 8 7.601 -8.035 -1.969 1.00 1.02 H new ATOM 0 HD2 PRO A 8 6.250 -8.156 0.729 1.00 0.93 H new ATOM 0 HD3 PRO A 8 7.838 -7.536 0.322 1.00 0.93 H new ATOM 136 N ILE A 9 3.653 -4.573 -1.138 1.00 0.68 N ATOM 137 CA ILE A 9 2.406 -4.089 -0.600 1.00 0.70 C ATOM 138 C ILE A 9 1.248 -4.566 -1.443 1.00 0.79 C ATOM 139 O ILE A 9 1.438 -4.971 -2.583 1.00 1.11 O ATOM 140 CB ILE A 9 2.380 -2.543 -0.477 1.00 0.84 C ATOM 141 CG1 ILE A 9 1.281 -1.917 -1.344 1.00 1.35 C ATOM 142 CG2 ILE A 9 3.730 -1.941 -0.826 1.00 1.32 C ATOM 143 CD1 ILE A 9 1.032 -0.462 -1.044 1.00 1.52 C ATOM 0 H ILE A 9 4.248 -3.850 -1.542 1.00 0.68 H new ATOM 0 HA ILE A 9 2.310 -4.496 0.406 1.00 0.70 H new ATOM 0 HB ILE A 9 2.155 -2.314 0.565 1.00 0.84 H new ATOM 0 HG12 ILE A 9 1.555 -2.021 -2.394 1.00 1.35 H new ATOM 0 HG13 ILE A 9 0.355 -2.473 -1.199 1.00 1.35 H new ATOM 0 HG21 ILE A 9 3.680 -0.856 -0.731 1.00 1.32 H new ATOM 0 HG22 ILE A 9 4.489 -2.331 -0.147 1.00 1.32 H new ATOM 0 HG23 ILE A 9 3.991 -2.203 -1.851 1.00 1.32 H new ATOM 0 HD11 ILE A 9 0.242 -0.086 -1.695 1.00 1.52 H new ATOM 0 HD12 ILE A 9 0.727 -0.352 -0.003 1.00 1.52 H new ATOM 0 HD13 ILE A 9 1.946 0.107 -1.217 1.00 1.52 H new ATOM 155 N SER A 10 0.063 -4.544 -0.863 1.00 0.68 N ATOM 156 CA SER A 10 -1.105 -5.079 -1.517 1.00 0.79 C ATOM 157 C SER A 10 -2.327 -4.197 -1.280 1.00 0.87 C ATOM 158 O SER A 10 -2.789 -4.040 -0.146 1.00 0.97 O ATOM 159 CB SER A 10 -1.348 -6.487 -0.999 1.00 0.85 C ATOM 160 OG SER A 10 -0.125 -7.194 -0.898 1.00 1.45 O ATOM 0 H SER A 10 -0.111 -4.158 0.065 1.00 0.68 H new ATOM 0 HA SER A 10 -0.934 -5.105 -2.593 1.00 0.79 H new ATOM 0 HB2 SER A 10 -1.832 -6.444 -0.023 1.00 0.85 H new ATOM 0 HB3 SER A 10 -2.027 -7.016 -1.668 1.00 0.85 H new ATOM 0 HG SER A 10 -0.159 -7.798 -0.127 1.00 1.45 H new ATOM 166 N VAL A 11 -2.796 -3.580 -2.358 1.00 1.02 N ATOM 167 CA VAL A 11 -3.998 -2.753 -2.337 1.00 1.21 C ATOM 168 C VAL A 11 -5.055 -3.349 -3.268 1.00 1.30 C ATOM 169 O VAL A 11 -4.758 -3.601 -4.436 1.00 1.56 O ATOM 170 CB VAL A 11 -3.718 -1.309 -2.803 1.00 1.57 C ATOM 171 CG1 VAL A 11 -4.725 -0.349 -2.192 1.00 2.21 C ATOM 172 CG2 VAL A 11 -2.294 -0.887 -2.487 1.00 1.75 C ATOM 0 H VAL A 11 -2.352 -3.639 -3.275 1.00 1.02 H new ATOM 0 HA VAL A 11 -4.348 -2.730 -1.305 1.00 1.21 H new ATOM 0 HB VAL A 11 -3.829 -1.278 -3.887 1.00 1.57 H new ATOM 0 HG11 VAL A 11 -4.513 0.665 -2.531 1.00 2.21 H new ATOM 0 HG12 VAL A 11 -5.731 -0.632 -2.501 1.00 2.21 H new ATOM 0 HG13 VAL A 11 -4.654 -0.390 -1.105 1.00 2.21 H new ATOM 0 HG21 VAL A 11 -2.133 0.135 -2.829 1.00 1.75 H new ATOM 0 HG22 VAL A 11 -2.129 -0.939 -1.411 1.00 1.75 H new ATOM 0 HG23 VAL A 11 -1.596 -1.554 -2.994 1.00 1.75 H new ATOM 182 N CYS A 12 -6.260 -3.613 -2.780 1.00 1.34 N ATOM 183 CA CYS A 12 -7.308 -4.127 -3.659 1.00 1.64 C ATOM 184 C CYS A 12 -7.694 -3.095 -4.706 1.00 1.93 C ATOM 185 O CYS A 12 -8.116 -1.984 -4.382 1.00 2.04 O ATOM 186 CB CYS A 12 -8.565 -4.524 -2.882 1.00 1.81 C ATOM 187 SG CYS A 12 -9.971 -4.965 -3.949 1.00 2.24 S ATOM 0 H CYS A 12 -6.534 -3.485 -1.806 1.00 1.34 H new ATOM 0 HA CYS A 12 -6.896 -5.013 -4.142 1.00 1.64 H new ATOM 0 HB2 CYS A 12 -8.331 -5.370 -2.236 1.00 1.81 H new ATOM 0 HB3 CYS A 12 -8.857 -3.698 -2.233 1.00 1.81 H new ATOM 0 HG CYS A 12 -10.990 -5.291 -3.211 1.00 2.24 H new ATOM 192 N MET A 13 -7.526 -3.469 -5.963 1.00 2.37 N ATOM 193 CA MET A 13 -7.964 -2.643 -7.067 1.00 2.90 C ATOM 194 C MET A 13 -8.907 -3.443 -7.965 1.00 3.31 C ATOM 195 O MET A 13 -9.052 -3.152 -9.154 1.00 3.89 O ATOM 196 CB MET A 13 -6.756 -2.131 -7.855 1.00 3.36 C ATOM 197 CG MET A 13 -7.066 -0.934 -8.738 1.00 3.78 C ATOM 198 SD MET A 13 -5.600 -0.270 -9.549 1.00 4.53 S ATOM 199 CE MET A 13 -6.306 1.151 -10.378 1.00 5.12 C ATOM 0 H MET A 13 -7.086 -4.346 -6.242 1.00 2.37 H new ATOM 0 HA MET A 13 -8.504 -1.779 -6.681 1.00 2.90 H new ATOM 0 HB2 MET A 13 -5.965 -1.860 -7.155 1.00 3.36 H new ATOM 0 HB3 MET A 13 -6.369 -2.939 -8.476 1.00 3.36 H new ATOM 0 HG2 MET A 13 -7.795 -1.225 -9.495 1.00 3.78 H new ATOM 0 HG3 MET A 13 -7.528 -0.152 -8.135 1.00 3.78 H new ATOM 0 HE1 MET A 13 -5.526 1.675 -10.929 1.00 5.12 H new ATOM 0 HE2 MET A 13 -7.080 0.821 -11.070 1.00 5.12 H new ATOM 0 HE3 MET A 13 -6.743 1.823 -9.639 1.00 5.12 H new ATOM 209 N GLY A 14 -9.523 -4.478 -7.393 1.00 3.15 N ATOM 210 CA GLY A 14 -10.422 -5.320 -8.161 1.00 3.68 C ATOM 211 C GLY A 14 -11.686 -4.593 -8.570 1.00 3.86 C ATOM 212 O GLY A 14 -11.898 -3.448 -8.184 1.00 3.63 O ATOM 0 H GLY A 14 -9.415 -4.746 -6.415 1.00 3.15 H new ATOM 0 HA2 GLY A 14 -9.907 -5.678 -9.053 1.00 3.68 H new ATOM 0 HA3 GLY A 14 -10.686 -6.198 -7.571 1.00 3.68 H new ATOM 216 N THR A 15 -12.545 -5.266 -9.318 1.00 4.43 N ATOM 217 CA THR A 15 -13.770 -4.653 -9.808 1.00 4.67 C ATOM 218 C THR A 15 -14.757 -4.344 -8.670 1.00 4.26 C ATOM 219 O THR A 15 -15.345 -3.261 -8.627 1.00 4.19 O ATOM 220 CB THR A 15 -14.444 -5.525 -10.903 1.00 5.44 C ATOM 221 OG1 THR A 15 -15.617 -4.871 -11.411 1.00 5.88 O ATOM 222 CG2 THR A 15 -14.819 -6.905 -10.376 1.00 5.97 C ATOM 0 H THR A 15 -12.417 -6.238 -9.600 1.00 4.43 H new ATOM 0 HA THR A 15 -13.486 -3.703 -10.260 1.00 4.67 H new ATOM 0 HB THR A 15 -13.719 -5.653 -11.706 1.00 5.44 H new ATOM 0 HG1 THR A 15 -16.031 -5.431 -12.101 1.00 5.88 H new ATOM 0 HG21 THR A 15 -15.288 -7.484 -11.172 1.00 5.97 H new ATOM 0 HG22 THR A 15 -13.921 -7.420 -10.033 1.00 5.97 H new ATOM 0 HG23 THR A 15 -15.517 -6.800 -9.545 1.00 5.97 H new ATOM 230 N ALA A 16 -14.925 -5.288 -7.744 1.00 4.19 N ATOM 231 CA ALA A 16 -15.943 -5.176 -6.699 1.00 4.01 C ATOM 232 C ALA A 16 -15.599 -4.111 -5.657 1.00 3.32 C ATOM 233 O ALA A 16 -16.368 -3.184 -5.432 1.00 3.20 O ATOM 234 CB ALA A 16 -16.160 -6.524 -6.026 1.00 4.41 C ATOM 0 H ALA A 16 -14.368 -6.141 -7.696 1.00 4.19 H new ATOM 0 HA ALA A 16 -16.866 -4.861 -7.185 1.00 4.01 H new ATOM 0 HB1 ALA A 16 -16.920 -6.426 -5.251 1.00 4.41 H new ATOM 0 HB2 ALA A 16 -16.490 -7.252 -6.767 1.00 4.41 H new ATOM 0 HB3 ALA A 16 -15.226 -6.861 -5.577 1.00 4.41 H new ATOM 240 N CYS A 17 -14.439 -4.247 -5.034 1.00 2.98 N ATOM 241 CA CYS A 17 -14.018 -3.339 -3.970 1.00 2.50 C ATOM 242 C CYS A 17 -13.845 -1.901 -4.489 1.00 2.22 C ATOM 243 O CYS A 17 -14.067 -0.936 -3.756 1.00 2.18 O ATOM 244 CB CYS A 17 -12.738 -3.863 -3.306 1.00 2.33 C ATOM 245 SG CYS A 17 -13.034 -5.434 -2.435 1.00 2.81 S ATOM 0 H CYS A 17 -13.765 -4.983 -5.247 1.00 2.98 H new ATOM 0 HA CYS A 17 -14.803 -3.305 -3.215 1.00 2.50 H new ATOM 0 HB2 CYS A 17 -11.966 -4.005 -4.062 1.00 2.33 H new ATOM 0 HB3 CYS A 17 -12.362 -3.121 -2.602 1.00 2.33 H new ATOM 0 HG CYS A 17 -11.984 -5.746 -1.734 1.00 2.81 H new ATOM 250 N PHE A 18 -13.471 -1.778 -5.761 1.00 2.35 N ATOM 251 CA PHE A 18 -13.193 -0.484 -6.398 1.00 2.43 C ATOM 252 C PHE A 18 -14.410 0.453 -6.363 1.00 2.49 C ATOM 253 O PHE A 18 -14.257 1.675 -6.292 1.00 2.58 O ATOM 254 CB PHE A 18 -12.762 -0.716 -7.850 1.00 2.91 C ATOM 255 CG PHE A 18 -12.237 0.500 -8.558 1.00 3.20 C ATOM 256 CD1 PHE A 18 -10.916 0.889 -8.411 1.00 3.33 C ATOM 257 CD2 PHE A 18 -13.071 1.261 -9.361 1.00 3.57 C ATOM 258 CE1 PHE A 18 -10.437 2.016 -9.049 1.00 3.84 C ATOM 259 CE2 PHE A 18 -12.599 2.387 -10.001 1.00 4.04 C ATOM 260 CZ PHE A 18 -11.257 2.733 -9.888 1.00 4.18 C ATOM 0 H PHE A 18 -13.350 -2.575 -6.386 1.00 2.35 H new ATOM 0 HA PHE A 18 -12.393 -0.001 -5.837 1.00 2.43 H new ATOM 0 HB2 PHE A 18 -11.992 -1.488 -7.866 1.00 2.91 H new ATOM 0 HB3 PHE A 18 -13.614 -1.104 -8.409 1.00 2.91 H new ATOM 0 HD1 PHE A 18 -10.253 0.304 -7.790 1.00 3.33 H new ATOM 0 HD2 PHE A 18 -14.103 0.969 -9.487 1.00 3.57 H new ATOM 0 HE1 PHE A 18 -9.418 2.335 -8.889 1.00 3.84 H new ATOM 0 HE2 PHE A 18 -13.269 2.998 -10.588 1.00 4.04 H new ATOM 0 HZ PHE A 18 -10.861 3.561 -10.457 1.00 4.18 H new ATOM 270 N VAL A 19 -15.609 -0.122 -6.370 1.00 2.63 N ATOM 271 CA VAL A 19 -16.847 0.649 -6.522 1.00 2.75 C ATOM 272 C VAL A 19 -17.134 1.514 -5.296 1.00 2.50 C ATOM 273 O VAL A 19 -17.920 2.457 -5.366 1.00 2.61 O ATOM 274 CB VAL A 19 -18.078 -0.241 -6.809 1.00 3.19 C ATOM 275 CG1 VAL A 19 -17.832 -1.122 -8.021 1.00 3.59 C ATOM 276 CG2 VAL A 19 -18.455 -1.077 -5.597 1.00 3.65 C ATOM 0 H VAL A 19 -15.754 -1.127 -6.272 1.00 2.63 H new ATOM 0 HA VAL A 19 -16.679 1.291 -7.387 1.00 2.75 H new ATOM 0 HB VAL A 19 -18.920 0.416 -7.028 1.00 3.19 H new ATOM 0 HG11 VAL A 19 -18.710 -1.740 -8.206 1.00 3.59 H new ATOM 0 HG12 VAL A 19 -17.639 -0.496 -8.892 1.00 3.59 H new ATOM 0 HG13 VAL A 19 -16.970 -1.763 -7.836 1.00 3.59 H new ATOM 0 HG21 VAL A 19 -19.324 -1.690 -5.834 1.00 3.65 H new ATOM 0 HG22 VAL A 19 -17.619 -1.722 -5.325 1.00 3.65 H new ATOM 0 HG23 VAL A 19 -18.692 -0.419 -4.761 1.00 3.65 H new ATOM 286 N LYS A 20 -16.506 1.187 -4.175 1.00 2.35 N ATOM 287 CA LYS A 20 -16.763 1.888 -2.921 1.00 2.40 C ATOM 288 C LYS A 20 -15.977 3.205 -2.868 1.00 2.13 C ATOM 289 O LYS A 20 -15.864 3.830 -1.813 1.00 2.30 O ATOM 290 CB LYS A 20 -16.361 1.013 -1.729 1.00 2.62 C ATOM 291 CG LYS A 20 -16.835 -0.432 -1.812 1.00 3.06 C ATOM 292 CD LYS A 20 -18.350 -0.545 -1.838 1.00 3.55 C ATOM 293 CE LYS A 20 -18.789 -2.002 -1.852 1.00 4.20 C ATOM 294 NZ LYS A 20 -20.266 -2.143 -1.927 1.00 4.79 N ATOM 0 H LYS A 20 -15.814 0.441 -4.107 1.00 2.35 H new ATOM 0 HA LYS A 20 -17.830 2.105 -2.868 1.00 2.40 H new ATOM 0 HB2 LYS A 20 -15.275 1.020 -1.640 1.00 2.62 H new ATOM 0 HB3 LYS A 20 -16.758 1.460 -0.817 1.00 2.62 H new ATOM 0 HG2 LYS A 20 -16.424 -0.895 -2.709 1.00 3.06 H new ATOM 0 HG3 LYS A 20 -16.447 -0.988 -0.959 1.00 3.06 H new ATOM 0 HD2 LYS A 20 -18.770 -0.043 -0.966 1.00 3.55 H new ATOM 0 HD3 LYS A 20 -18.741 -0.035 -2.719 1.00 3.55 H new ATOM 0 HE2 LYS A 20 -18.334 -2.509 -2.703 1.00 4.20 H new ATOM 0 HE3 LYS A 20 -18.424 -2.498 -0.953 1.00 4.20 H new ATOM 0 HZ1 LYS A 20 -20.519 -3.152 -1.934 1.00 4.79 H new ATOM 0 HZ2 LYS A 20 -20.701 -1.683 -1.102 1.00 4.79 H new ATOM 0 HZ3 LYS A 20 -20.614 -1.693 -2.798 1.00 4.79 H new ATOM 308 N GLY A 21 -15.444 3.622 -4.015 1.00 1.87 N ATOM 309 CA GLY A 21 -14.665 4.846 -4.080 1.00 1.72 C ATOM 310 C GLY A 21 -13.208 4.597 -3.765 1.00 1.41 C ATOM 311 O GLY A 21 -12.484 5.493 -3.321 1.00 1.40 O ATOM 0 H GLY A 21 -15.539 3.131 -4.904 1.00 1.87 H new ATOM 0 HA2 GLY A 21 -14.753 5.281 -5.075 1.00 1.72 H new ATOM 0 HA3 GLY A 21 -15.070 5.574 -3.377 1.00 1.72 H new ATOM 315 N ALA A 22 -12.763 3.386 -4.068 1.00 1.30 N ATOM 316 CA ALA A 22 -11.433 2.941 -3.690 1.00 1.24 C ATOM 317 C ALA A 22 -10.371 3.625 -4.533 1.00 1.03 C ATOM 318 O ALA A 22 -9.211 3.699 -4.137 1.00 1.06 O ATOM 319 CB ALA A 22 -11.325 1.430 -3.823 1.00 1.46 C ATOM 0 H ALA A 22 -13.309 2.691 -4.578 1.00 1.30 H new ATOM 0 HA ALA A 22 -11.265 3.214 -2.648 1.00 1.24 H new ATOM 0 HB1 ALA A 22 -10.323 1.110 -3.537 1.00 1.46 H new ATOM 0 HB2 ALA A 22 -12.058 0.954 -3.172 1.00 1.46 H new ATOM 0 HB3 ALA A 22 -11.516 1.141 -4.856 1.00 1.46 H new ATOM 325 N ASP A 23 -10.771 4.157 -5.677 1.00 1.00 N ATOM 326 CA ASP A 23 -9.820 4.775 -6.585 1.00 1.04 C ATOM 327 C ASP A 23 -9.033 5.867 -5.869 1.00 0.84 C ATOM 328 O ASP A 23 -7.806 5.886 -5.931 1.00 0.78 O ATOM 329 CB ASP A 23 -10.523 5.340 -7.828 1.00 1.37 C ATOM 330 CG ASP A 23 -11.513 6.445 -7.515 1.00 1.81 C ATOM 331 OD1 ASP A 23 -12.611 6.138 -7.004 1.00 2.42 O ATOM 332 OD2 ASP A 23 -11.196 7.625 -7.767 1.00 2.00 O ATOM 0 H ASP A 23 -11.740 4.173 -5.996 1.00 1.00 H new ATOM 0 HA ASP A 23 -9.124 4.005 -6.918 1.00 1.04 H new ATOM 0 HB2 ASP A 23 -9.771 5.722 -8.518 1.00 1.37 H new ATOM 0 HB3 ASP A 23 -11.044 4.531 -8.340 1.00 1.37 H new ATOM 337 N LYS A 24 -9.715 6.708 -5.103 1.00 0.83 N ATOM 338 CA LYS A 24 -9.050 7.842 -4.485 1.00 0.85 C ATOM 339 C LYS A 24 -7.978 7.377 -3.523 1.00 0.81 C ATOM 340 O LYS A 24 -6.837 7.835 -3.589 1.00 0.83 O ATOM 341 CB LYS A 24 -10.054 8.722 -3.738 1.00 1.04 C ATOM 342 CG LYS A 24 -11.204 9.222 -4.592 1.00 1.35 C ATOM 343 CD LYS A 24 -10.702 10.050 -5.757 1.00 1.89 C ATOM 344 CE LYS A 24 -11.848 10.705 -6.514 1.00 2.46 C ATOM 345 NZ LYS A 24 -12.800 9.701 -7.059 1.00 3.03 N ATOM 0 H LYS A 24 -10.711 6.628 -4.898 1.00 0.83 H new ATOM 0 HA LYS A 24 -8.588 8.426 -5.281 1.00 0.85 H new ATOM 0 HB2 LYS A 24 -10.459 8.158 -2.898 1.00 1.04 H new ATOM 0 HB3 LYS A 24 -9.527 9.580 -3.321 1.00 1.04 H new ATOM 0 HG2 LYS A 24 -11.778 8.374 -4.966 1.00 1.35 H new ATOM 0 HG3 LYS A 24 -11.880 9.821 -3.982 1.00 1.35 H new ATOM 0 HD2 LYS A 24 -10.021 10.818 -5.391 1.00 1.89 H new ATOM 0 HD3 LYS A 24 -10.132 9.416 -6.436 1.00 1.89 H new ATOM 0 HE2 LYS A 24 -12.380 11.386 -5.849 1.00 2.46 H new ATOM 0 HE3 LYS A 24 -11.447 11.305 -7.331 1.00 2.46 H new ATOM 0 HZ1 LYS A 24 -13.193 10.047 -7.957 1.00 3.03 H new ATOM 0 HZ2 LYS A 24 -12.302 8.803 -7.223 1.00 3.03 H new ATOM 0 HZ3 LYS A 24 -13.572 9.549 -6.379 1.00 3.03 H new ATOM 359 N VAL A 25 -8.330 6.438 -2.664 1.00 0.87 N ATOM 360 CA VAL A 25 -7.421 5.978 -1.656 1.00 1.01 C ATOM 361 C VAL A 25 -6.240 5.279 -2.287 1.00 0.81 C ATOM 362 O VAL A 25 -5.092 5.519 -1.911 1.00 0.74 O ATOM 363 CB VAL A 25 -8.133 5.061 -0.657 1.00 1.39 C ATOM 364 CG1 VAL A 25 -9.026 5.876 0.261 1.00 2.26 C ATOM 365 CG2 VAL A 25 -8.950 3.982 -1.337 1.00 1.53 C ATOM 0 H VAL A 25 -9.243 5.984 -2.653 1.00 0.87 H new ATOM 0 HA VAL A 25 -7.050 6.844 -1.108 1.00 1.01 H new ATOM 0 HB VAL A 25 -7.356 4.565 -0.075 1.00 1.39 H new ATOM 0 HG11 VAL A 25 -9.526 5.212 0.966 1.00 2.26 H new ATOM 0 HG12 VAL A 25 -8.421 6.598 0.809 1.00 2.26 H new ATOM 0 HG13 VAL A 25 -9.773 6.404 -0.332 1.00 2.26 H new ATOM 0 HG21 VAL A 25 -9.433 3.361 -0.582 1.00 1.53 H new ATOM 0 HG22 VAL A 25 -9.710 4.444 -1.967 1.00 1.53 H new ATOM 0 HG23 VAL A 25 -8.296 3.363 -1.951 1.00 1.53 H new ATOM 375 N VAL A 26 -6.514 4.434 -3.261 1.00 0.80 N ATOM 376 CA VAL A 26 -5.446 3.734 -3.936 1.00 0.81 C ATOM 377 C VAL A 26 -4.550 4.726 -4.676 1.00 0.67 C ATOM 378 O VAL A 26 -3.338 4.531 -4.741 1.00 0.70 O ATOM 379 CB VAL A 26 -5.933 2.620 -4.896 1.00 1.00 C ATOM 380 CG1 VAL A 26 -6.850 1.647 -4.175 1.00 1.57 C ATOM 381 CG2 VAL A 26 -6.612 3.200 -6.118 1.00 1.37 C ATOM 0 H VAL A 26 -7.453 4.219 -3.597 1.00 0.80 H new ATOM 0 HA VAL A 26 -4.875 3.227 -3.158 1.00 0.81 H new ATOM 0 HB VAL A 26 -5.055 2.071 -5.237 1.00 1.00 H new ATOM 0 HG11 VAL A 26 -7.179 0.874 -4.870 1.00 1.57 H new ATOM 0 HG12 VAL A 26 -6.312 1.186 -3.347 1.00 1.57 H new ATOM 0 HG13 VAL A 26 -7.718 2.182 -3.790 1.00 1.57 H new ATOM 0 HG21 VAL A 26 -6.941 2.391 -6.770 1.00 1.37 H new ATOM 0 HG22 VAL A 26 -7.474 3.791 -5.809 1.00 1.37 H new ATOM 0 HG23 VAL A 26 -5.910 3.837 -6.656 1.00 1.37 H new ATOM 391 N HIS A 27 -5.140 5.795 -5.250 1.00 0.63 N ATOM 392 CA HIS A 27 -4.331 6.799 -5.931 1.00 0.65 C ATOM 393 C HIS A 27 -3.362 7.404 -4.956 1.00 0.55 C ATOM 394 O HIS A 27 -2.185 7.608 -5.262 1.00 0.57 O ATOM 395 CB HIS A 27 -5.170 7.899 -6.585 1.00 0.78 C ATOM 396 CG HIS A 27 -4.374 8.722 -7.555 1.00 0.95 C ATOM 397 ND1 HIS A 27 -3.418 9.637 -7.166 1.00 1.01 N ATOM 398 CD2 HIS A 27 -4.354 8.720 -8.907 1.00 1.21 C ATOM 399 CE1 HIS A 27 -2.844 10.153 -8.235 1.00 1.24 C ATOM 400 NE2 HIS A 27 -3.393 9.616 -9.306 1.00 1.35 N ATOM 0 H HIS A 27 -6.144 5.974 -5.252 1.00 0.63 H new ATOM 0 HA HIS A 27 -3.796 6.293 -6.735 1.00 0.65 H new ATOM 0 HB2 HIS A 27 -6.016 7.448 -7.103 1.00 0.78 H new ATOM 0 HB3 HIS A 27 -5.580 8.549 -5.812 1.00 0.78 H new ATOM 0 HD1 HIS A 27 -3.190 9.877 -6.201 1.00 1.01 H new ATOM 0 HD2 HIS A 27 -4.979 8.123 -9.554 1.00 1.21 H new ATOM 0 HE1 HIS A 27 -2.056 10.892 -8.233 1.00 1.24 H new ATOM 409 N ALA A 28 -3.876 7.673 -3.773 1.00 0.52 N ATOM 410 CA ALA A 28 -3.072 8.202 -2.700 1.00 0.54 C ATOM 411 C ALA A 28 -1.921 7.254 -2.446 1.00 0.49 C ATOM 412 O ALA A 28 -0.774 7.667 -2.401 1.00 0.52 O ATOM 413 CB ALA A 28 -3.908 8.398 -1.444 1.00 0.65 C ATOM 0 H ALA A 28 -4.857 7.531 -3.533 1.00 0.52 H new ATOM 0 HA ALA A 28 -2.681 9.180 -2.981 1.00 0.54 H new ATOM 0 HB1 ALA A 28 -3.280 8.798 -0.648 1.00 0.65 H new ATOM 0 HB2 ALA A 28 -4.719 9.096 -1.652 1.00 0.65 H new ATOM 0 HB3 ALA A 28 -4.325 7.441 -1.131 1.00 0.65 H new ATOM 419 N PHE A 29 -2.250 5.970 -2.372 1.00 0.51 N ATOM 420 CA PHE A 29 -1.271 4.915 -2.145 1.00 0.59 C ATOM 421 C PHE A 29 -0.178 4.933 -3.205 1.00 0.59 C ATOM 422 O PHE A 29 1.005 4.806 -2.888 1.00 0.66 O ATOM 423 CB PHE A 29 -1.971 3.559 -2.162 1.00 0.75 C ATOM 424 CG PHE A 29 -1.752 2.761 -0.922 1.00 0.91 C ATOM 425 CD1 PHE A 29 -0.492 2.669 -0.369 1.00 1.05 C ATOM 426 CD2 PHE A 29 -2.806 2.105 -0.310 1.00 1.49 C ATOM 427 CE1 PHE A 29 -0.282 1.937 0.775 1.00 1.40 C ATOM 428 CE2 PHE A 29 -2.603 1.369 0.835 1.00 1.98 C ATOM 429 CZ PHE A 29 -1.338 1.286 1.379 1.00 1.84 C ATOM 0 H PHE A 29 -3.207 5.630 -2.468 1.00 0.51 H new ATOM 0 HA PHE A 29 -0.807 5.087 -1.174 1.00 0.59 H new ATOM 0 HB2 PHE A 29 -3.041 3.713 -2.301 1.00 0.75 H new ATOM 0 HB3 PHE A 29 -1.617 2.987 -3.020 1.00 0.75 H new ATOM 0 HD1 PHE A 29 0.337 3.177 -0.839 1.00 1.05 H new ATOM 0 HD2 PHE A 29 -3.797 2.171 -0.735 1.00 1.49 H new ATOM 0 HE1 PHE A 29 0.708 1.871 1.201 1.00 1.40 H new ATOM 0 HE2 PHE A 29 -3.430 0.859 1.306 1.00 1.98 H new ATOM 0 HZ PHE A 29 -1.174 0.711 2.278 1.00 1.84 H new ATOM 439 N LYS A 30 -0.579 5.083 -4.462 1.00 0.62 N ATOM 440 CA LYS A 30 0.373 5.093 -5.563 1.00 0.74 C ATOM 441 C LYS A 30 1.442 6.145 -5.319 1.00 0.68 C ATOM 442 O LYS A 30 2.642 5.864 -5.329 1.00 0.79 O ATOM 443 CB LYS A 30 -0.335 5.350 -6.897 1.00 0.88 C ATOM 444 CG LYS A 30 0.472 4.902 -8.107 1.00 1.49 C ATOM 445 CD LYS A 30 -0.248 5.200 -9.416 1.00 1.85 C ATOM 446 CE LYS A 30 -0.184 6.678 -9.772 1.00 2.43 C ATOM 447 NZ LYS A 30 1.209 7.118 -10.058 1.00 2.85 N ATOM 0 H LYS A 30 -1.553 5.199 -4.742 1.00 0.62 H new ATOM 0 HA LYS A 30 0.847 4.113 -5.616 1.00 0.74 H new ATOM 0 HB2 LYS A 30 -1.294 4.831 -6.897 1.00 0.88 H new ATOM 0 HB3 LYS A 30 -0.549 6.415 -6.987 1.00 0.88 H new ATOM 0 HG2 LYS A 30 1.440 5.404 -8.103 1.00 1.49 H new ATOM 0 HG3 LYS A 30 0.667 3.832 -8.036 1.00 1.49 H new ATOM 0 HD2 LYS A 30 0.199 4.613 -10.218 1.00 1.85 H new ATOM 0 HD3 LYS A 30 -1.290 4.890 -9.337 1.00 1.85 H new ATOM 0 HE2 LYS A 30 -0.812 6.870 -10.642 1.00 2.43 H new ATOM 0 HE3 LYS A 30 -0.590 7.268 -8.950 1.00 2.43 H new ATOM 0 HZ1 LYS A 30 1.188 7.999 -10.610 1.00 2.85 H new ATOM 0 HZ2 LYS A 30 1.712 7.282 -9.163 1.00 2.85 H new ATOM 0 HZ3 LYS A 30 1.701 6.381 -10.602 1.00 2.85 H new ATOM 461 N GLU A 31 0.985 7.342 -5.028 1.00 0.61 N ATOM 462 CA GLU A 31 1.883 8.477 -4.851 1.00 0.73 C ATOM 463 C GLU A 31 2.475 8.479 -3.451 1.00 0.72 C ATOM 464 O GLU A 31 3.519 9.077 -3.212 1.00 0.83 O ATOM 465 CB GLU A 31 1.158 9.798 -5.157 1.00 0.87 C ATOM 466 CG GLU A 31 -0.031 10.079 -4.254 1.00 1.24 C ATOM 467 CD GLU A 31 -0.742 11.370 -4.609 1.00 1.84 C ATOM 468 OE1 GLU A 31 -0.303 12.443 -4.137 1.00 2.21 O ATOM 469 OE2 GLU A 31 -1.741 11.319 -5.358 1.00 2.23 O ATOM 0 H GLU A 31 -0.004 7.562 -4.907 1.00 0.61 H new ATOM 0 HA GLU A 31 2.706 8.380 -5.559 1.00 0.73 H new ATOM 0 HB2 GLU A 31 1.869 10.619 -5.068 1.00 0.87 H new ATOM 0 HB3 GLU A 31 0.818 9.781 -6.192 1.00 0.87 H new ATOM 0 HG2 GLU A 31 -0.736 9.250 -4.320 1.00 1.24 H new ATOM 0 HG3 GLU A 31 0.307 10.128 -3.219 1.00 1.24 H new ATOM 476 N GLN A 32 1.808 7.790 -2.545 1.00 0.70 N ATOM 477 CA GLN A 32 2.254 7.658 -1.178 1.00 0.85 C ATOM 478 C GLN A 32 3.597 6.953 -1.127 1.00 0.92 C ATOM 479 O GLN A 32 4.398 7.206 -0.229 1.00 1.16 O ATOM 480 CB GLN A 32 1.196 6.945 -0.344 1.00 0.89 C ATOM 481 CG GLN A 32 1.554 5.532 0.041 1.00 1.46 C ATOM 482 CD GLN A 32 2.222 5.455 1.388 1.00 1.62 C ATOM 483 OE1 GLN A 32 1.879 6.380 2.257 1.00 2.54 O flip ATOM 484 NE2 GLN A 32 3.026 4.571 1.651 1.00 1.18 N flip ATOM 0 H GLN A 32 0.934 7.303 -2.743 1.00 0.70 H new ATOM 0 HA GLN A 32 2.393 8.649 -0.747 1.00 0.85 H new ATOM 0 HB2 GLN A 32 1.017 7.522 0.564 1.00 0.89 H new ATOM 0 HB3 GLN A 32 0.260 6.930 -0.902 1.00 0.89 H new ATOM 0 HG2 GLN A 32 0.651 4.921 0.051 1.00 1.46 H new ATOM 0 HG3 GLN A 32 2.216 5.109 -0.715 1.00 1.46 H new ATOM 0 HE21 GLN A 32 3.264 3.872 0.947 1.00 1.18 H new ATOM 0 HE22 GLN A 32 3.458 4.533 2.574 1.00 1.18 H new ATOM 493 N LEU A 33 3.837 6.063 -2.092 1.00 0.81 N ATOM 494 CA LEU A 33 5.147 5.455 -2.228 1.00 0.93 C ATOM 495 C LEU A 33 6.159 6.545 -2.337 1.00 1.07 C ATOM 496 O LEU A 33 7.156 6.570 -1.616 1.00 1.69 O ATOM 497 CB LEU A 33 5.227 4.556 -3.455 1.00 1.17 C ATOM 498 CG LEU A 33 6.305 3.477 -3.384 1.00 1.42 C ATOM 499 CD1 LEU A 33 6.367 2.695 -4.653 1.00 2.06 C ATOM 500 CD2 LEU A 33 7.686 4.019 -3.085 1.00 1.99 C ATOM 0 H LEU A 33 3.148 5.755 -2.778 1.00 0.81 H new ATOM 0 HA LEU A 33 5.338 4.832 -1.354 1.00 0.93 H new ATOM 0 HB2 LEU A 33 4.260 4.075 -3.601 1.00 1.17 H new ATOM 0 HB3 LEU A 33 5.410 5.176 -4.332 1.00 1.17 H new ATOM 0 HG LEU A 33 6.011 2.835 -2.554 1.00 1.42 H new ATOM 0 HD11 LEU A 33 7.143 1.934 -4.574 1.00 2.06 H new ATOM 0 HD12 LEU A 33 5.405 2.215 -4.832 1.00 2.06 H new ATOM 0 HD13 LEU A 33 6.598 3.364 -5.482 1.00 2.06 H new ATOM 0 HD21 LEU A 33 8.400 3.196 -3.050 1.00 1.99 H new ATOM 0 HD22 LEU A 33 7.979 4.720 -3.867 1.00 1.99 H new ATOM 0 HD23 LEU A 33 7.675 4.532 -2.123 1.00 1.99 H new ATOM 512 N LYS A 34 5.878 7.395 -3.304 1.00 0.94 N ATOM 513 CA LYS A 34 6.580 8.653 -3.575 1.00 1.45 C ATOM 514 C LYS A 34 8.013 8.434 -4.014 1.00 1.39 C ATOM 515 O LYS A 34 8.638 9.295 -4.630 1.00 1.76 O ATOM 516 CB LYS A 34 6.464 9.644 -2.394 1.00 2.17 C ATOM 517 CG LYS A 34 7.234 9.280 -1.121 1.00 2.88 C ATOM 518 CD LYS A 34 8.699 9.679 -1.198 1.00 3.44 C ATOM 519 CE LYS A 34 9.448 9.253 0.052 1.00 3.73 C ATOM 520 NZ LYS A 34 10.897 9.564 -0.037 1.00 4.48 N ATOM 0 H LYS A 34 5.116 7.227 -3.961 1.00 0.94 H new ATOM 0 HA LYS A 34 6.076 9.118 -4.422 1.00 1.45 H new ATOM 0 HB2 LYS A 34 6.807 10.621 -2.733 1.00 2.17 H new ATOM 0 HB3 LYS A 34 5.410 9.748 -2.138 1.00 2.17 H new ATOM 0 HG2 LYS A 34 6.770 9.772 -0.266 1.00 2.88 H new ATOM 0 HG3 LYS A 34 7.161 8.206 -0.950 1.00 2.88 H new ATOM 0 HD2 LYS A 34 9.158 9.222 -2.074 1.00 3.44 H new ATOM 0 HD3 LYS A 34 8.779 10.759 -1.323 1.00 3.44 H new ATOM 0 HE2 LYS A 34 9.021 9.756 0.920 1.00 3.73 H new ATOM 0 HE3 LYS A 34 9.315 8.182 0.207 1.00 3.73 H new ATOM 0 HZ1 LYS A 34 11.257 9.815 0.906 1.00 4.48 H new ATOM 0 HZ2 LYS A 34 11.409 8.732 -0.393 1.00 4.48 H new ATOM 0 HZ3 LYS A 34 11.041 10.363 -0.686 1.00 4.48 H new ATOM 534 N ILE A 35 8.485 7.251 -3.691 1.00 1.35 N ATOM 535 CA ILE A 35 9.713 6.691 -4.190 1.00 1.63 C ATOM 536 C ILE A 35 10.918 7.597 -3.967 1.00 1.96 C ATOM 537 O ILE A 35 10.873 8.571 -3.219 1.00 2.64 O ATOM 538 CB ILE A 35 9.595 6.306 -5.684 1.00 2.12 C ATOM 539 CG1 ILE A 35 8.147 6.295 -6.163 1.00 2.74 C ATOM 540 CG2 ILE A 35 10.137 4.913 -5.859 1.00 2.59 C ATOM 541 CD1 ILE A 35 7.995 6.258 -7.668 1.00 3.76 C ATOM 0 H ILE A 35 7.999 6.629 -3.045 1.00 1.35 H new ATOM 0 HA ILE A 35 9.884 5.786 -3.608 1.00 1.63 H new ATOM 0 HB ILE A 35 10.149 7.045 -6.262 1.00 2.12 H new ATOM 0 HG12 ILE A 35 7.641 5.429 -5.736 1.00 2.74 H new ATOM 0 HG13 ILE A 35 7.642 7.181 -5.779 1.00 2.74 H new ATOM 0 HG21 ILE A 35 10.063 4.623 -6.907 1.00 2.59 H new ATOM 0 HG22 ILE A 35 11.182 4.887 -5.549 1.00 2.59 H new ATOM 0 HG23 ILE A 35 9.560 4.219 -5.248 1.00 2.59 H new ATOM 0 HD11 ILE A 35 6.936 6.252 -7.927 1.00 3.76 H new ATOM 0 HD12 ILE A 35 8.470 7.137 -8.103 1.00 3.76 H new ATOM 0 HD13 ILE A 35 8.469 5.358 -8.060 1.00 3.76 H new ATOM 553 N ASP A 36 12.007 7.210 -4.586 1.00 2.13 N ATOM 554 CA ASP A 36 13.277 7.889 -4.449 1.00 2.80 C ATOM 555 C ASP A 36 14.094 7.551 -5.661 1.00 3.12 C ATOM 556 O ASP A 36 14.595 8.420 -6.368 1.00 3.82 O ATOM 557 CB ASP A 36 14.013 7.399 -3.205 1.00 3.08 C ATOM 558 CG ASP A 36 15.183 8.289 -2.822 1.00 3.97 C ATOM 559 OD1 ASP A 36 14.951 9.363 -2.226 1.00 4.62 O ATOM 560 OD2 ASP A 36 16.342 7.921 -3.122 1.00 4.20 O ATOM 0 H ASP A 36 12.038 6.403 -5.209 1.00 2.13 H new ATOM 0 HA ASP A 36 13.119 8.964 -4.356 1.00 2.80 H new ATOM 0 HB2 ASP A 36 13.313 7.349 -2.371 1.00 3.08 H new ATOM 0 HB3 ASP A 36 14.375 6.386 -3.379 1.00 3.08 H new ATOM 565 N ILE A 37 14.131 6.248 -5.917 1.00 2.97 N ATOM 566 CA ILE A 37 14.912 5.665 -6.999 1.00 3.62 C ATOM 567 C ILE A 37 14.475 4.240 -7.272 1.00 3.68 C ATOM 568 O ILE A 37 15.062 3.544 -8.100 1.00 4.36 O ATOM 569 CB ILE A 37 16.388 5.568 -6.622 1.00 4.24 C ATOM 570 CG1 ILE A 37 16.455 4.895 -5.264 1.00 4.13 C ATOM 571 CG2 ILE A 37 17.098 6.918 -6.649 1.00 4.75 C ATOM 572 CD1 ILE A 37 17.804 4.982 -4.585 1.00 5.00 C ATOM 0 H ILE A 37 13.613 5.559 -5.372 1.00 2.97 H new ATOM 0 HA ILE A 37 14.760 6.310 -7.864 1.00 3.62 H new ATOM 0 HB ILE A 37 16.925 4.975 -7.362 1.00 4.24 H new ATOM 0 HG12 ILE A 37 15.705 5.344 -4.613 1.00 4.13 H new ATOM 0 HG13 ILE A 37 16.188 3.845 -5.380 1.00 4.13 H new ATOM 0 HG21 ILE A 37 18.144 6.785 -6.372 1.00 4.75 H new ATOM 0 HG22 ILE A 37 17.039 7.340 -7.652 1.00 4.75 H new ATOM 0 HG23 ILE A 37 16.619 7.595 -5.942 1.00 4.75 H new ATOM 0 HD11 ILE A 37 17.760 4.475 -3.621 1.00 5.00 H new ATOM 0 HD12 ILE A 37 18.558 4.505 -5.211 1.00 5.00 H new ATOM 0 HD13 ILE A 37 18.068 6.029 -4.432 1.00 5.00 H new ATOM 584 N GLY A 38 13.426 3.822 -6.603 1.00 3.22 N ATOM 585 CA GLY A 38 13.098 2.424 -6.559 1.00 3.64 C ATOM 586 C GLY A 38 11.848 2.225 -5.781 1.00 3.45 C ATOM 587 O GLY A 38 10.824 1.807 -6.311 1.00 4.13 O ATOM 0 H GLY A 38 12.791 4.429 -6.086 1.00 3.22 H new ATOM 0 HA2 GLY A 38 12.973 2.038 -7.571 1.00 3.64 H new ATOM 0 HA3 GLY A 38 13.914 1.864 -6.103 1.00 3.64 H new ATOM 591 N ASP A 39 11.955 2.612 -4.522 1.00 2.80 N ATOM 592 CA ASP A 39 10.879 2.568 -3.555 1.00 2.71 C ATOM 593 C ASP A 39 11.256 3.386 -2.387 1.00 2.33 C ATOM 594 O ASP A 39 12.294 3.160 -1.768 1.00 2.74 O ATOM 595 CB ASP A 39 10.553 1.171 -3.066 1.00 3.05 C ATOM 596 CG ASP A 39 9.940 0.261 -4.115 1.00 3.76 C ATOM 597 OD1 ASP A 39 8.792 0.511 -4.531 1.00 4.31 O ATOM 598 OD2 ASP A 39 10.614 -0.708 -4.525 1.00 4.14 O ATOM 0 H ASP A 39 12.825 2.978 -4.134 1.00 2.80 H new ATOM 0 HA ASP A 39 9.992 2.949 -4.060 1.00 2.71 H new ATOM 0 HB2 ASP A 39 11.467 0.709 -2.692 1.00 3.05 H new ATOM 0 HB3 ASP A 39 9.866 1.246 -2.223 1.00 3.05 H new ATOM 603 N VAL A 40 10.388 4.350 -2.148 1.00 1.99 N ATOM 604 CA VAL A 40 10.341 5.186 -0.958 1.00 2.05 C ATOM 605 C VAL A 40 11.643 5.891 -0.671 1.00 2.30 C ATOM 606 O VAL A 40 11.789 7.094 -0.861 1.00 2.96 O ATOM 607 CB VAL A 40 9.824 4.391 0.282 1.00 1.94 C ATOM 608 CG1 VAL A 40 10.368 2.974 0.423 1.00 2.24 C ATOM 609 CG2 VAL A 40 10.103 5.141 1.551 1.00 2.34 C ATOM 0 H VAL A 40 9.654 4.586 -2.816 1.00 1.99 H new ATOM 0 HA VAL A 40 9.619 5.974 -1.171 1.00 2.05 H new ATOM 0 HB VAL A 40 8.753 4.293 0.105 1.00 1.94 H new ATOM 0 HG11 VAL A 40 9.947 2.510 1.315 1.00 2.24 H new ATOM 0 HG12 VAL A 40 10.092 2.389 -0.455 1.00 2.24 H new ATOM 0 HG13 VAL A 40 11.454 3.008 0.510 1.00 2.24 H new ATOM 0 HG21 VAL A 40 9.734 4.568 2.401 1.00 2.34 H new ATOM 0 HG22 VAL A 40 11.177 5.293 1.655 1.00 2.34 H new ATOM 0 HG23 VAL A 40 9.601 6.108 1.520 1.00 2.34 H new ATOM 619 N THR A 41 12.558 5.108 -0.253 1.00 2.14 N ATOM 620 CA THR A 41 13.892 5.552 0.115 1.00 2.64 C ATOM 621 C THR A 41 14.892 4.447 -0.115 1.00 2.56 C ATOM 622 O THR A 41 15.834 4.620 -0.886 1.00 2.86 O ATOM 623 CB THR A 41 13.969 6.050 1.579 1.00 3.16 C ATOM 624 OG1 THR A 41 13.030 7.112 1.785 1.00 3.46 O ATOM 625 CG2 THR A 41 15.371 6.541 1.916 1.00 3.83 C ATOM 0 H THR A 41 12.421 4.103 -0.145 1.00 2.14 H new ATOM 0 HA THR A 41 14.135 6.401 -0.524 1.00 2.64 H new ATOM 0 HB THR A 41 13.726 5.213 2.234 1.00 3.16 H new ATOM 0 HG1 THR A 41 13.084 7.420 2.714 1.00 3.46 H new ATOM 0 HG21 THR A 41 15.397 6.885 2.950 1.00 3.83 H new ATOM 0 HG22 THR A 41 16.083 5.726 1.787 1.00 3.83 H new ATOM 0 HG23 THR A 41 15.637 7.364 1.253 1.00 3.83 H new ATOM 633 N PRO A 42 14.709 3.279 0.509 1.00 2.63 N ATOM 634 CA PRO A 42 15.660 2.214 0.363 1.00 2.78 C ATOM 635 C PRO A 42 15.607 1.518 -0.994 1.00 2.23 C ATOM 636 O PRO A 42 16.278 0.500 -1.175 1.00 2.68 O ATOM 637 CB PRO A 42 15.324 1.233 1.496 1.00 3.58 C ATOM 638 CG PRO A 42 14.313 1.929 2.342 1.00 3.83 C ATOM 639 CD PRO A 42 13.642 2.919 1.442 1.00 3.17 C ATOM 0 HA PRO A 42 16.676 2.605 0.418 1.00 2.78 H new ATOM 0 HB2 PRO A 42 14.927 0.298 1.100 1.00 3.58 H new ATOM 0 HB3 PRO A 42 16.213 0.982 2.074 1.00 3.58 H new ATOM 0 HG2 PRO A 42 13.592 1.222 2.752 1.00 3.83 H new ATOM 0 HG3 PRO A 42 14.787 2.427 3.188 1.00 3.83 H new ATOM 0 HD2 PRO A 42 12.785 2.484 0.929 1.00 3.17 H new ATOM 0 HD3 PRO A 42 13.277 3.785 1.994 1.00 3.17 H new ATOM 647 N ASP A 43 14.766 2.014 -1.927 1.00 1.68 N ATOM 648 CA ASP A 43 14.818 1.556 -3.305 1.00 2.02 C ATOM 649 C ASP A 43 14.126 0.220 -3.359 1.00 1.92 C ATOM 650 O ASP A 43 14.194 -0.522 -4.337 1.00 2.45 O ATOM 651 CB ASP A 43 16.278 1.499 -3.806 1.00 2.73 C ATOM 652 CG ASP A 43 16.449 0.846 -5.164 1.00 3.63 C ATOM 653 OD1 ASP A 43 16.043 1.445 -6.176 1.00 4.26 O ATOM 654 OD2 ASP A 43 17.010 -0.275 -5.213 1.00 4.00 O ATOM 0 H ASP A 43 14.056 2.722 -1.741 1.00 1.68 H new ATOM 0 HA ASP A 43 14.307 2.248 -3.974 1.00 2.02 H new ATOM 0 HB2 ASP A 43 16.673 2.514 -3.852 1.00 2.73 H new ATOM 0 HB3 ASP A 43 16.879 0.955 -3.077 1.00 2.73 H new ATOM 659 N GLY A 44 13.411 -0.062 -2.285 1.00 1.56 N ATOM 660 CA GLY A 44 12.663 -1.278 -2.240 1.00 1.72 C ATOM 661 C GLY A 44 12.416 -1.739 -0.842 1.00 1.52 C ATOM 662 O GLY A 44 12.889 -2.793 -0.412 1.00 2.01 O ATOM 0 H GLY A 44 13.340 0.528 -1.456 1.00 1.56 H new ATOM 0 HA2 GLY A 44 11.709 -1.134 -2.747 1.00 1.72 H new ATOM 0 HA3 GLY A 44 13.200 -2.053 -2.786 1.00 1.72 H new ATOM 666 N ARG A 45 11.684 -0.925 -0.132 1.00 1.08 N ATOM 667 CA ARG A 45 11.196 -1.285 1.162 1.00 1.04 C ATOM 668 C ARG A 45 9.803 -1.836 0.966 1.00 0.95 C ATOM 669 O ARG A 45 9.564 -3.021 1.179 1.00 1.30 O ATOM 670 CB ARG A 45 11.197 -0.064 2.074 1.00 1.03 C ATOM 671 CG ARG A 45 10.964 -0.395 3.540 1.00 1.37 C ATOM 672 CD ARG A 45 11.141 0.822 4.438 1.00 1.78 C ATOM 673 NE ARG A 45 11.704 0.457 5.738 1.00 2.21 N ATOM 674 CZ ARG A 45 11.296 0.948 6.905 1.00 2.73 C ATOM 675 NH1 ARG A 45 10.275 1.790 6.965 1.00 3.14 N ATOM 676 NH2 ARG A 45 11.913 0.581 8.022 1.00 3.34 N ATOM 0 H ARG A 45 11.411 0.008 -0.439 1.00 1.08 H new ATOM 0 HA ARG A 45 11.828 -2.035 1.638 1.00 1.04 H new ATOM 0 HB2 ARG A 45 12.152 0.452 1.975 1.00 1.03 H new ATOM 0 HB3 ARG A 45 10.424 0.629 1.740 1.00 1.03 H new ATOM 0 HG2 ARG A 45 9.957 -0.794 3.665 1.00 1.37 H new ATOM 0 HG3 ARG A 45 11.658 -1.177 3.849 1.00 1.37 H new ATOM 0 HD2 ARG A 45 11.794 1.544 3.948 1.00 1.78 H new ATOM 0 HD3 ARG A 45 10.178 1.311 4.583 1.00 1.78 H new ATOM 0 HE ARG A 45 12.464 -0.223 5.750 1.00 2.21 H new ATOM 0 HH11 ARG A 45 9.793 2.068 6.110 1.00 3.14 H new ATOM 0 HH12 ARG A 45 9.971 2.160 7.866 1.00 3.14 H new ATOM 0 HH21 ARG A 45 12.694 -0.073 7.982 1.00 3.34 H new ATOM 0 HH22 ARG A 45 11.606 0.953 8.920 1.00 3.34 H new ATOM 690 N PHE A 46 8.903 -0.977 0.510 1.00 0.77 N ATOM 691 CA PHE A 46 7.592 -1.406 0.117 1.00 0.81 C ATOM 692 C PHE A 46 7.407 -1.388 -1.399 1.00 0.98 C ATOM 693 O PHE A 46 7.598 -0.370 -2.053 1.00 1.61 O ATOM 694 CB PHE A 46 6.530 -0.588 0.835 1.00 1.33 C ATOM 695 CG PHE A 46 6.273 0.845 0.408 1.00 1.09 C ATOM 696 CD1 PHE A 46 7.287 1.763 0.165 1.00 1.27 C ATOM 697 CD2 PHE A 46 4.964 1.294 0.363 1.00 1.28 C ATOM 698 CE1 PHE A 46 6.977 3.092 -0.104 1.00 1.79 C ATOM 699 CE2 PHE A 46 4.665 2.596 0.076 1.00 1.77 C ATOM 700 CZ PHE A 46 5.670 3.492 -0.144 1.00 2.07 C ATOM 0 H PHE A 46 9.069 0.024 0.407 1.00 0.77 H new ATOM 0 HA PHE A 46 7.476 -2.447 0.419 1.00 0.81 H new ATOM 0 HB2 PHE A 46 5.587 -1.128 0.748 1.00 1.33 H new ATOM 0 HB3 PHE A 46 6.791 -0.571 1.893 1.00 1.33 H new ATOM 0 HD1 PHE A 46 8.319 1.444 0.185 1.00 1.27 H new ATOM 0 HD2 PHE A 46 4.161 0.599 0.559 1.00 1.28 H new ATOM 0 HE1 PHE A 46 7.767 3.807 -0.281 1.00 1.79 H new ATOM 0 HE2 PHE A 46 3.635 2.915 0.023 1.00 1.77 H new ATOM 0 HZ PHE A 46 5.432 4.525 -0.351 1.00 2.07 H new ATOM 710 N SER A 47 7.032 -2.542 -1.933 1.00 0.83 N ATOM 711 CA SER A 47 6.816 -2.718 -3.367 1.00 1.07 C ATOM 712 C SER A 47 5.320 -2.783 -3.646 1.00 1.07 C ATOM 713 O SER A 47 4.710 -3.849 -3.574 1.00 1.22 O ATOM 714 CB SER A 47 7.491 -4.008 -3.838 1.00 1.34 C ATOM 715 OG SER A 47 8.792 -4.138 -3.284 1.00 1.91 O ATOM 0 H SER A 47 6.868 -3.386 -1.385 1.00 0.83 H new ATOM 0 HA SER A 47 7.249 -1.876 -3.907 1.00 1.07 H new ATOM 0 HB2 SER A 47 6.883 -4.866 -3.550 1.00 1.34 H new ATOM 0 HB3 SER A 47 7.554 -4.012 -4.926 1.00 1.34 H new ATOM 0 HG SER A 47 9.200 -4.971 -3.600 1.00 1.91 H new ATOM 721 N ILE A 48 4.739 -1.632 -3.936 1.00 1.27 N ATOM 722 CA ILE A 48 3.292 -1.492 -4.065 1.00 1.50 C ATOM 723 C ILE A 48 2.707 -2.380 -5.171 1.00 1.43 C ATOM 724 O ILE A 48 3.156 -2.326 -6.318 1.00 1.75 O ATOM 725 CB ILE A 48 2.919 -0.002 -4.317 1.00 2.21 C ATOM 726 CG1 ILE A 48 3.641 0.563 -5.545 1.00 2.84 C ATOM 727 CG2 ILE A 48 3.259 0.848 -3.103 1.00 2.84 C ATOM 728 CD1 ILE A 48 2.800 0.583 -6.796 1.00 3.19 C ATOM 0 H ILE A 48 5.254 -0.765 -4.090 1.00 1.27 H new ATOM 0 HA ILE A 48 2.853 -1.826 -3.125 1.00 1.50 H new ATOM 0 HB ILE A 48 1.845 0.032 -4.500 1.00 2.21 H new ATOM 0 HG12 ILE A 48 3.970 1.578 -5.325 1.00 2.84 H new ATOM 0 HG13 ILE A 48 4.537 -0.029 -5.731 1.00 2.84 H new ATOM 0 HG21 ILE A 48 2.991 1.886 -3.299 1.00 2.84 H new ATOM 0 HG22 ILE A 48 2.702 0.487 -2.238 1.00 2.84 H new ATOM 0 HG23 ILE A 48 4.328 0.782 -2.900 1.00 2.84 H new ATOM 0 HD11 ILE A 48 3.382 0.996 -7.619 1.00 3.19 H new ATOM 0 HD12 ILE A 48 2.492 -0.433 -7.044 1.00 3.19 H new ATOM 0 HD13 ILE A 48 1.917 1.200 -6.631 1.00 3.19 H new ATOM 740 N ASP A 49 1.744 -3.245 -4.826 1.00 1.31 N ATOM 741 CA ASP A 49 0.961 -3.915 -5.882 1.00 1.69 C ATOM 742 C ASP A 49 -0.360 -4.486 -5.375 1.00 1.64 C ATOM 743 O ASP A 49 -0.460 -5.027 -4.286 1.00 1.41 O ATOM 744 CB ASP A 49 1.757 -5.056 -6.502 1.00 2.12 C ATOM 745 CG ASP A 49 1.292 -5.396 -7.904 1.00 2.77 C ATOM 746 OD1 ASP A 49 0.233 -6.053 -8.036 1.00 3.22 O ATOM 747 OD2 ASP A 49 1.973 -5.014 -8.873 1.00 3.31 O ATOM 0 H ASP A 49 1.493 -3.492 -3.869 1.00 1.31 H new ATOM 0 HA ASP A 49 0.745 -3.143 -6.621 1.00 1.69 H new ATOM 0 HB2 ASP A 49 2.813 -4.785 -6.529 1.00 2.12 H new ATOM 0 HB3 ASP A 49 1.671 -5.940 -5.870 1.00 2.12 H new ATOM 752 N THR A 50 -1.368 -4.341 -6.200 1.00 2.02 N ATOM 753 CA THR A 50 -2.667 -4.990 -6.028 1.00 2.18 C ATOM 754 C THR A 50 -2.608 -6.500 -5.705 1.00 2.22 C ATOM 755 O THR A 50 -3.283 -6.958 -4.792 1.00 2.15 O ATOM 756 CB THR A 50 -3.592 -4.749 -7.249 1.00 2.76 C ATOM 757 OG1 THR A 50 -4.874 -5.351 -7.020 1.00 3.22 O ATOM 758 CG2 THR A 50 -2.992 -5.302 -8.533 1.00 3.25 C ATOM 0 H THR A 50 -1.318 -3.756 -7.034 1.00 2.02 H new ATOM 0 HA THR A 50 -3.086 -4.510 -5.144 1.00 2.18 H new ATOM 0 HB THR A 50 -3.704 -3.671 -7.367 1.00 2.76 H new ATOM 0 HG1 THR A 50 -5.223 -5.057 -6.153 1.00 3.22 H new ATOM 0 HG21 THR A 50 -3.672 -5.112 -9.364 1.00 3.25 H new ATOM 0 HG22 THR A 50 -2.037 -4.815 -8.727 1.00 3.25 H new ATOM 0 HG23 THR A 50 -2.837 -6.376 -8.429 1.00 3.25 H new ATOM 766 N LEU A 51 -1.774 -7.245 -6.447 1.00 2.53 N ATOM 767 CA LEU A 51 -1.989 -8.689 -6.695 1.00 2.91 C ATOM 768 C LEU A 51 -2.186 -9.594 -5.465 1.00 2.86 C ATOM 769 O LEU A 51 -2.975 -10.537 -5.544 1.00 3.11 O ATOM 770 CB LEU A 51 -0.849 -9.248 -7.551 1.00 3.32 C ATOM 771 CG LEU A 51 -0.844 -8.776 -9.007 1.00 3.88 C ATOM 772 CD1 LEU A 51 0.291 -9.435 -9.771 1.00 4.31 C ATOM 773 CD2 LEU A 51 -2.177 -9.078 -9.674 1.00 4.45 C ATOM 0 H LEU A 51 -0.935 -6.872 -6.892 1.00 2.53 H new ATOM 0 HA LEU A 51 -2.950 -8.717 -7.209 1.00 2.91 H new ATOM 0 HB2 LEU A 51 0.100 -8.971 -7.092 1.00 3.32 H new ATOM 0 HB3 LEU A 51 -0.904 -10.337 -7.538 1.00 3.32 H new ATOM 0 HG LEU A 51 -0.692 -7.697 -9.018 1.00 3.88 H new ATOM 0 HD11 LEU A 51 0.282 -9.090 -10.805 1.00 4.31 H new ATOM 0 HD12 LEU A 51 1.242 -9.171 -9.309 1.00 4.31 H new ATOM 0 HD13 LEU A 51 0.164 -10.517 -9.749 1.00 4.31 H new ATOM 0 HD21 LEU A 51 -2.152 -8.735 -10.708 1.00 4.45 H new ATOM 0 HD22 LEU A 51 -2.359 -10.152 -9.653 1.00 4.45 H new ATOM 0 HD23 LEU A 51 -2.976 -8.564 -9.140 1.00 4.45 H new ATOM 785 N ARG A 52 -1.479 -9.371 -4.362 1.00 2.70 N ATOM 786 CA ARG A 52 -1.736 -10.157 -3.145 1.00 2.89 C ATOM 787 C ARG A 52 -3.165 -9.926 -2.661 1.00 2.74 C ATOM 788 O ARG A 52 -3.955 -10.855 -2.488 1.00 3.03 O ATOM 789 CB ARG A 52 -0.756 -9.791 -2.031 1.00 3.01 C ATOM 790 CG ARG A 52 0.557 -10.557 -2.051 1.00 3.73 C ATOM 791 CD ARG A 52 0.348 -12.016 -1.689 1.00 4.23 C ATOM 792 NE ARG A 52 1.603 -12.693 -1.369 1.00 4.78 N ATOM 793 CZ ARG A 52 2.011 -13.827 -1.937 1.00 5.52 C ATOM 794 NH1 ARG A 52 1.266 -14.420 -2.868 1.00 5.84 N ATOM 795 NH2 ARG A 52 3.163 -14.370 -1.564 1.00 6.26 N ATOM 0 H ARG A 52 -0.740 -8.673 -4.278 1.00 2.70 H new ATOM 0 HA ARG A 52 -1.599 -11.209 -3.394 1.00 2.89 H new ATOM 0 HB2 ARG A 52 -0.538 -8.725 -2.096 1.00 3.01 H new ATOM 0 HB3 ARG A 52 -1.243 -9.959 -1.070 1.00 3.01 H new ATOM 0 HG2 ARG A 52 1.007 -10.486 -3.041 1.00 3.73 H new ATOM 0 HG3 ARG A 52 1.257 -10.102 -1.350 1.00 3.73 H new ATOM 0 HD2 ARG A 52 -0.327 -12.083 -0.835 1.00 4.23 H new ATOM 0 HD3 ARG A 52 -0.137 -12.528 -2.520 1.00 4.23 H new ATOM 0 HE ARG A 52 2.206 -12.269 -0.664 1.00 4.78 H new ATOM 0 HH11 ARG A 52 0.377 -14.006 -3.150 1.00 5.84 H new ATOM 0 HH12 ARG A 52 1.584 -15.288 -3.299 1.00 5.84 H new ATOM 0 HH21 ARG A 52 3.731 -13.919 -0.846 1.00 6.26 H new ATOM 0 HH22 ARG A 52 3.481 -15.238 -1.995 1.00 6.26 H new ATOM 809 N CYS A 53 -3.440 -8.659 -2.434 1.00 2.45 N ATOM 810 CA CYS A 53 -4.726 -8.152 -1.994 1.00 2.49 C ATOM 811 C CYS A 53 -5.787 -8.393 -3.085 1.00 2.65 C ATOM 812 O CYS A 53 -5.436 -8.702 -4.226 1.00 2.79 O ATOM 813 CB CYS A 53 -4.602 -6.685 -1.601 1.00 2.60 C ATOM 814 SG CYS A 53 -6.049 -6.019 -0.768 1.00 3.04 S ATOM 0 H CYS A 53 -2.745 -7.922 -2.556 1.00 2.45 H new ATOM 0 HA CYS A 53 -5.055 -8.691 -1.105 1.00 2.49 H new ATOM 0 HB2 CYS A 53 -3.736 -6.567 -0.950 1.00 2.60 H new ATOM 0 HB3 CYS A 53 -4.410 -6.096 -2.497 1.00 2.60 H new ATOM 0 HG CYS A 53 -6.725 -6.990 -0.230 1.00 3.04 H new ATOM 819 N VAL A 54 -7.073 -8.261 -2.731 1.00 2.91 N ATOM 820 CA VAL A 54 -8.193 -8.910 -3.436 1.00 3.32 C ATOM 821 C VAL A 54 -8.140 -10.406 -3.139 1.00 3.50 C ATOM 822 O VAL A 54 -8.615 -11.256 -3.894 1.00 4.01 O ATOM 823 CB VAL A 54 -8.184 -8.669 -4.975 1.00 3.67 C ATOM 824 CG1 VAL A 54 -9.503 -9.097 -5.607 1.00 4.32 C ATOM 825 CG2 VAL A 54 -7.900 -7.211 -5.303 1.00 3.77 C ATOM 0 H VAL A 54 -7.371 -7.694 -1.937 1.00 2.91 H new ATOM 0 HA VAL A 54 -9.119 -8.464 -3.072 1.00 3.32 H new ATOM 0 HB VAL A 54 -7.384 -9.280 -5.393 1.00 3.67 H new ATOM 0 HG11 VAL A 54 -9.467 -8.917 -6.681 1.00 4.32 H new ATOM 0 HG12 VAL A 54 -9.667 -10.159 -5.422 1.00 4.32 H new ATOM 0 HG13 VAL A 54 -10.319 -8.522 -5.170 1.00 4.32 H new ATOM 0 HG21 VAL A 54 -7.900 -7.075 -6.384 1.00 3.77 H new ATOM 0 HG22 VAL A 54 -8.670 -6.581 -4.858 1.00 3.77 H new ATOM 0 HG23 VAL A 54 -6.926 -6.931 -4.902 1.00 3.77 H new ATOM 835 N GLY A 55 -7.542 -10.698 -1.994 1.00 3.31 N ATOM 836 CA GLY A 55 -7.382 -12.052 -1.540 1.00 3.81 C ATOM 837 C GLY A 55 -8.125 -12.351 -0.243 1.00 3.97 C ATOM 838 O GLY A 55 -7.486 -12.675 0.760 1.00 4.19 O ATOM 0 H GLY A 55 -7.158 -9.997 -1.361 1.00 3.31 H new ATOM 0 HA2 GLY A 55 -7.735 -12.731 -2.316 1.00 3.81 H new ATOM 0 HA3 GLY A 55 -6.321 -12.256 -1.397 1.00 3.81 H new ATOM 842 N GLY A 56 -9.465 -12.277 -0.250 1.00 4.09 N ATOM 843 CA GLY A 56 -10.209 -12.746 0.917 1.00 4.39 C ATOM 844 C GLY A 56 -9.949 -11.976 2.209 1.00 4.05 C ATOM 845 O GLY A 56 -9.536 -12.576 3.204 1.00 4.42 O ATOM 0 H GLY A 56 -10.031 -11.913 -1.017 1.00 4.09 H new ATOM 0 HA2 GLY A 56 -11.274 -12.696 0.692 1.00 4.39 H new ATOM 0 HA3 GLY A 56 -9.967 -13.796 1.084 1.00 4.39 H new ATOM 849 N CYS A 57 -10.177 -10.658 2.225 1.00 3.52 N ATOM 850 CA CYS A 57 -9.610 -9.815 3.279 1.00 3.24 C ATOM 851 C CYS A 57 -10.660 -8.831 3.798 1.00 3.09 C ATOM 852 O CYS A 57 -10.649 -8.464 4.971 1.00 3.16 O ATOM 853 CB CYS A 57 -8.561 -8.872 2.703 1.00 2.99 C ATOM 854 SG CYS A 57 -7.657 -9.530 1.305 1.00 3.26 S ATOM 0 H CYS A 57 -10.739 -10.161 1.534 1.00 3.52 H new ATOM 0 HA CYS A 57 -9.226 -10.499 4.036 1.00 3.24 H new ATOM 0 HB2 CYS A 57 -9.050 -7.946 2.400 1.00 2.99 H new ATOM 0 HB3 CYS A 57 -7.852 -8.615 3.489 1.00 2.99 H new ATOM 0 HG CYS A 57 -6.794 -8.649 0.893 1.00 3.26 H new ATOM 859 N ALA A 58 -11.547 -8.407 2.898 1.00 3.13 N ATOM 860 CA ALA A 58 -12.391 -7.221 3.082 1.00 3.16 C ATOM 861 C ALA A 58 -13.136 -7.144 4.416 1.00 3.34 C ATOM 862 O ALA A 58 -13.444 -6.041 4.867 1.00 3.37 O ATOM 863 CB ALA A 58 -13.393 -7.130 1.941 1.00 3.64 C ATOM 0 H ALA A 58 -11.703 -8.882 2.009 1.00 3.13 H new ATOM 0 HA ALA A 58 -11.701 -6.377 3.086 1.00 3.16 H new ATOM 0 HB1 ALA A 58 -14.020 -6.249 2.077 1.00 3.64 H new ATOM 0 HB2 ALA A 58 -12.860 -7.053 0.994 1.00 3.64 H new ATOM 0 HB3 ALA A 58 -14.018 -8.023 1.934 1.00 3.64 H new ATOM 869 N LEU A 59 -13.476 -8.266 5.050 1.00 3.64 N ATOM 870 CA LEU A 59 -14.131 -8.169 6.357 1.00 3.95 C ATOM 871 C LEU A 59 -13.145 -7.776 7.469 1.00 3.73 C ATOM 872 O LEU A 59 -13.491 -7.787 8.653 1.00 4.11 O ATOM 873 CB LEU A 59 -14.826 -9.488 6.720 1.00 4.52 C ATOM 874 CG LEU A 59 -16.192 -9.726 6.062 1.00 4.95 C ATOM 875 CD1 LEU A 59 -17.141 -8.577 6.367 1.00 5.44 C ATOM 876 CD2 LEU A 59 -16.060 -9.916 4.558 1.00 5.35 C ATOM 0 H LEU A 59 -13.319 -9.212 4.702 1.00 3.64 H new ATOM 0 HA LEU A 59 -14.879 -7.380 6.277 1.00 3.95 H new ATOM 0 HB2 LEU A 59 -14.165 -10.312 6.450 1.00 4.52 H new ATOM 0 HB3 LEU A 59 -14.954 -9.524 7.802 1.00 4.52 H new ATOM 0 HG LEU A 59 -16.604 -10.644 6.482 1.00 4.95 H new ATOM 0 HD11 LEU A 59 -18.104 -8.764 5.892 1.00 5.44 H new ATOM 0 HD12 LEU A 59 -17.278 -8.495 7.445 1.00 5.44 H new ATOM 0 HD13 LEU A 59 -16.722 -7.647 5.983 1.00 5.44 H new ATOM 0 HD21 LEU A 59 -17.046 -10.082 4.124 1.00 5.35 H new ATOM 0 HD22 LEU A 59 -15.615 -9.024 4.116 1.00 5.35 H new ATOM 0 HD23 LEU A 59 -15.424 -10.778 4.355 1.00 5.35 H new ATOM 888 N ALA A 60 -11.925 -7.435 7.085 1.00 3.22 N ATOM 889 CA ALA A 60 -10.979 -6.735 7.942 1.00 3.14 C ATOM 890 C ALA A 60 -10.672 -5.380 7.331 1.00 2.75 C ATOM 891 O ALA A 60 -10.896 -5.189 6.135 1.00 2.52 O ATOM 892 CB ALA A 60 -9.702 -7.550 8.090 1.00 3.17 C ATOM 0 H ALA A 60 -11.558 -7.639 6.156 1.00 3.22 H new ATOM 0 HA ALA A 60 -11.413 -6.598 8.933 1.00 3.14 H new ATOM 0 HB1 ALA A 60 -9.002 -7.016 8.733 1.00 3.17 H new ATOM 0 HB2 ALA A 60 -9.937 -8.517 8.534 1.00 3.17 H new ATOM 0 HB3 ALA A 60 -9.251 -7.701 7.109 1.00 3.17 H new ATOM 898 N PRO A 61 -10.155 -4.411 8.096 1.00 2.94 N ATOM 899 CA PRO A 61 -9.477 -3.284 7.476 1.00 2.76 C ATOM 900 C PRO A 61 -8.107 -3.743 6.988 1.00 2.12 C ATOM 901 O PRO A 61 -7.301 -4.245 7.771 1.00 2.13 O ATOM 902 CB PRO A 61 -9.346 -2.275 8.620 1.00 3.40 C ATOM 903 CG PRO A 61 -9.376 -3.097 9.868 1.00 3.83 C ATOM 904 CD PRO A 61 -10.204 -4.319 9.562 1.00 3.56 C ATOM 0 HA PRO A 61 -9.998 -2.864 6.616 1.00 2.76 H new ATOM 0 HB2 PRO A 61 -8.418 -1.709 8.543 1.00 3.40 H new ATOM 0 HB3 PRO A 61 -10.162 -1.552 8.604 1.00 3.40 H new ATOM 0 HG2 PRO A 61 -8.367 -3.379 10.170 1.00 3.83 H new ATOM 0 HG3 PRO A 61 -9.810 -2.532 10.693 1.00 3.83 H new ATOM 0 HD2 PRO A 61 -9.792 -5.211 10.034 1.00 3.56 H new ATOM 0 HD3 PRO A 61 -11.227 -4.211 9.923 1.00 3.56 H new ATOM 912 N ILE A 62 -7.844 -3.594 5.705 1.00 1.88 N ATOM 913 CA ILE A 62 -6.580 -4.056 5.157 1.00 1.44 C ATOM 914 C ILE A 62 -5.645 -2.935 4.739 1.00 1.43 C ATOM 915 O ILE A 62 -6.066 -1.972 4.100 1.00 1.92 O ATOM 916 CB ILE A 62 -6.784 -5.046 3.986 1.00 1.76 C ATOM 917 CG1 ILE A 62 -7.960 -4.638 3.085 1.00 2.26 C ATOM 918 CG2 ILE A 62 -6.994 -6.447 4.529 1.00 2.41 C ATOM 919 CD1 ILE A 62 -7.630 -3.558 2.077 1.00 2.69 C ATOM 0 H ILE A 62 -8.476 -3.164 5.030 1.00 1.88 H new ATOM 0 HA ILE A 62 -6.095 -4.579 5.981 1.00 1.44 H new ATOM 0 HB ILE A 62 -5.885 -5.025 3.370 1.00 1.76 H new ATOM 0 HG12 ILE A 62 -8.316 -5.519 2.552 1.00 2.26 H new ATOM 0 HG13 ILE A 62 -8.781 -4.293 3.714 1.00 2.26 H new ATOM 0 HG21 ILE A 62 -7.137 -7.141 3.700 1.00 2.41 H new ATOM 0 HG22 ILE A 62 -6.120 -6.748 5.107 1.00 2.41 H new ATOM 0 HG23 ILE A 62 -7.876 -6.460 5.170 1.00 2.41 H new ATOM 0 HD11 ILE A 62 -8.516 -3.331 1.483 1.00 2.69 H new ATOM 0 HD12 ILE A 62 -7.304 -2.659 2.600 1.00 2.69 H new ATOM 0 HD13 ILE A 62 -6.832 -3.905 1.420 1.00 2.69 H new ATOM 931 N VAL A 63 -4.380 -3.048 5.127 1.00 1.10 N ATOM 932 CA VAL A 63 -3.310 -2.409 4.392 1.00 1.04 C ATOM 933 C VAL A 63 -2.178 -3.423 4.332 1.00 0.79 C ATOM 934 O VAL A 63 -1.718 -3.868 5.360 1.00 0.90 O ATOM 935 CB VAL A 63 -2.825 -1.110 5.079 1.00 1.33 C ATOM 936 CG1 VAL A 63 -2.002 -0.276 4.122 1.00 1.73 C ATOM 937 CG2 VAL A 63 -3.990 -0.294 5.620 1.00 1.87 C ATOM 0 H VAL A 63 -4.077 -3.576 5.945 1.00 1.10 H new ATOM 0 HA VAL A 63 -3.656 -2.117 3.400 1.00 1.04 H new ATOM 0 HB VAL A 63 -2.199 -1.400 5.923 1.00 1.33 H new ATOM 0 HG11 VAL A 63 -1.670 0.633 4.624 1.00 1.73 H new ATOM 0 HG12 VAL A 63 -1.133 -0.848 3.796 1.00 1.73 H new ATOM 0 HG13 VAL A 63 -2.608 -0.011 3.256 1.00 1.73 H new ATOM 0 HG21 VAL A 63 -3.611 0.611 6.095 1.00 1.87 H new ATOM 0 HG22 VAL A 63 -4.655 -0.022 4.801 1.00 1.87 H new ATOM 0 HG23 VAL A 63 -4.540 -0.886 6.352 1.00 1.87 H new ATOM 947 N MET A 64 -1.749 -3.860 3.169 1.00 0.71 N ATOM 948 CA MET A 64 -0.751 -4.901 3.155 1.00 0.62 C ATOM 949 C MET A 64 0.563 -4.417 2.578 1.00 0.58 C ATOM 950 O MET A 64 0.575 -3.685 1.597 1.00 0.71 O ATOM 951 CB MET A 64 -1.300 -6.065 2.338 1.00 0.74 C ATOM 952 CG MET A 64 -0.557 -7.357 2.548 1.00 0.74 C ATOM 953 SD MET A 64 -1.470 -8.782 1.920 1.00 0.93 S ATOM 954 CE MET A 64 -0.343 -10.119 2.303 1.00 1.65 C ATOM 0 H MET A 64 -2.060 -3.527 2.257 1.00 0.71 H new ATOM 0 HA MET A 64 -0.543 -5.214 4.178 1.00 0.62 H new ATOM 0 HB2 MET A 64 -2.349 -6.214 2.594 1.00 0.74 H new ATOM 0 HB3 MET A 64 -1.264 -5.804 1.280 1.00 0.74 H new ATOM 0 HG2 MET A 64 0.412 -7.301 2.051 1.00 0.74 H new ATOM 0 HG3 MET A 64 -0.362 -7.493 3.612 1.00 0.74 H new ATOM 0 HE1 MET A 64 -0.817 -11.072 2.070 1.00 1.65 H new ATOM 0 HE2 MET A 64 0.565 -10.011 1.710 1.00 1.65 H new ATOM 0 HE3 MET A 64 -0.090 -10.089 3.363 1.00 1.65 H new ATOM 964 N VAL A 65 1.662 -4.767 3.240 1.00 0.53 N ATOM 965 CA VAL A 65 2.964 -4.808 2.602 1.00 0.52 C ATOM 966 C VAL A 65 3.550 -6.172 2.849 1.00 0.54 C ATOM 967 O VAL A 65 3.730 -6.545 4.001 1.00 0.60 O ATOM 968 CB VAL A 65 3.934 -3.756 3.147 1.00 0.61 C ATOM 969 CG1 VAL A 65 3.752 -2.419 2.465 1.00 0.76 C ATOM 970 CG2 VAL A 65 3.745 -3.610 4.626 1.00 0.74 C ATOM 0 H VAL A 65 1.671 -5.027 4.226 1.00 0.53 H new ATOM 0 HA VAL A 65 2.826 -4.597 1.542 1.00 0.52 H new ATOM 0 HB VAL A 65 4.949 -4.096 2.939 1.00 0.61 H new ATOM 0 HG11 VAL A 65 4.458 -1.700 2.880 1.00 0.76 H new ATOM 0 HG12 VAL A 65 3.932 -2.529 1.395 1.00 0.76 H new ATOM 0 HG13 VAL A 65 2.735 -2.063 2.627 1.00 0.76 H new ATOM 0 HG21 VAL A 65 4.437 -2.860 5.009 1.00 0.74 H new ATOM 0 HG22 VAL A 65 2.721 -3.298 4.833 1.00 0.74 H new ATOM 0 HG23 VAL A 65 3.939 -4.565 5.114 1.00 0.74 H new ATOM 980 N GLY A 66 3.812 -6.933 1.809 1.00 0.58 N ATOM 981 CA GLY A 66 4.335 -8.248 2.003 1.00 0.69 C ATOM 982 C GLY A 66 3.379 -9.080 2.806 1.00 0.75 C ATOM 983 O GLY A 66 2.252 -8.662 3.103 1.00 1.10 O ATOM 0 H GLY A 66 3.671 -6.660 0.836 1.00 0.58 H new ATOM 0 HA2 GLY A 66 4.515 -8.720 1.037 1.00 0.69 H new ATOM 0 HA3 GLY A 66 5.296 -8.192 2.514 1.00 0.69 H new ATOM 987 N GLU A 67 3.839 -10.222 3.218 1.00 0.91 N ATOM 988 CA GLU A 67 3.129 -10.989 4.214 1.00 1.04 C ATOM 989 C GLU A 67 3.426 -10.376 5.578 1.00 1.02 C ATOM 990 O GLU A 67 3.585 -11.075 6.580 1.00 1.22 O ATOM 991 CB GLU A 67 3.549 -12.462 4.174 1.00 1.30 C ATOM 992 CG GLU A 67 3.088 -13.208 2.926 1.00 1.80 C ATOM 993 CD GLU A 67 3.795 -12.771 1.659 1.00 2.46 C ATOM 994 OE1 GLU A 67 4.996 -13.074 1.505 1.00 2.99 O ATOM 995 OE2 GLU A 67 3.153 -12.110 0.815 1.00 3.01 O ATOM 0 H GLU A 67 4.703 -10.649 2.884 1.00 0.91 H new ATOM 0 HA GLU A 67 2.058 -10.958 4.015 1.00 1.04 H new ATOM 0 HB2 GLU A 67 4.636 -12.521 4.239 1.00 1.30 H new ATOM 0 HB3 GLU A 67 3.150 -12.966 5.054 1.00 1.30 H new ATOM 0 HG2 GLU A 67 3.249 -14.276 3.072 1.00 1.80 H new ATOM 0 HG3 GLU A 67 2.015 -13.062 2.802 1.00 1.80 H new ATOM 1002 N LYS A 68 3.500 -9.041 5.591 1.00 0.86 N ATOM 1003 CA LYS A 68 3.835 -8.290 6.779 1.00 0.93 C ATOM 1004 C LYS A 68 2.574 -7.585 7.284 1.00 0.87 C ATOM 1005 O LYS A 68 2.394 -7.414 8.487 1.00 1.06 O ATOM 1006 CB LYS A 68 4.967 -7.271 6.480 1.00 0.94 C ATOM 1007 CG LYS A 68 6.092 -7.777 5.550 1.00 1.04 C ATOM 1008 CD LYS A 68 6.627 -9.126 5.996 1.00 1.33 C ATOM 1009 CE LYS A 68 7.707 -9.634 5.057 1.00 1.94 C ATOM 1010 NZ LYS A 68 8.230 -10.962 5.471 1.00 2.62 N ATOM 0 H LYS A 68 3.327 -8.461 4.770 1.00 0.86 H new ATOM 0 HA LYS A 68 4.204 -8.964 7.552 1.00 0.93 H new ATOM 0 HB2 LYS A 68 4.522 -6.382 6.032 1.00 0.94 H new ATOM 0 HB3 LYS A 68 5.413 -6.963 7.426 1.00 0.94 H new ATOM 0 HG2 LYS A 68 5.714 -7.855 4.531 1.00 1.04 H new ATOM 0 HG3 LYS A 68 6.905 -7.051 5.534 1.00 1.04 H new ATOM 0 HD2 LYS A 68 7.030 -9.043 7.005 1.00 1.33 H new ATOM 0 HD3 LYS A 68 5.811 -9.847 6.037 1.00 1.33 H new ATOM 0 HE2 LYS A 68 7.305 -9.703 4.046 1.00 1.94 H new ATOM 0 HE3 LYS A 68 8.527 -8.916 5.026 1.00 1.94 H new ATOM 0 HZ1 LYS A 68 8.964 -11.270 4.802 1.00 2.62 H new ATOM 0 HZ2 LYS A 68 8.638 -10.892 6.425 1.00 2.62 H new ATOM 0 HZ3 LYS A 68 7.454 -11.655 5.476 1.00 2.62 H new ATOM 1024 N VAL A 69 1.701 -7.231 6.330 1.00 0.69 N ATOM 1025 CA VAL A 69 0.368 -6.621 6.589 1.00 0.67 C ATOM 1026 C VAL A 69 0.385 -5.452 7.594 1.00 0.75 C ATOM 1027 O VAL A 69 0.623 -5.628 8.791 1.00 0.98 O ATOM 1028 CB VAL A 69 -0.661 -7.681 7.038 1.00 0.77 C ATOM 1029 CG1 VAL A 69 -1.979 -7.029 7.439 1.00 1.44 C ATOM 1030 CG2 VAL A 69 -0.889 -8.685 5.919 1.00 1.51 C ATOM 0 H VAL A 69 1.895 -7.358 5.337 1.00 0.69 H new ATOM 0 HA VAL A 69 0.068 -6.199 5.630 1.00 0.67 H new ATOM 0 HB VAL A 69 -0.263 -8.200 7.910 1.00 0.77 H new ATOM 0 HG11 VAL A 69 -2.685 -7.798 7.751 1.00 1.44 H new ATOM 0 HG12 VAL A 69 -1.807 -6.338 8.264 1.00 1.44 H new ATOM 0 HG13 VAL A 69 -2.389 -6.483 6.589 1.00 1.44 H new ATOM 0 HG21 VAL A 69 -1.616 -9.430 6.242 1.00 1.51 H new ATOM 0 HG22 VAL A 69 -1.267 -8.167 5.037 1.00 1.51 H new ATOM 0 HG23 VAL A 69 0.052 -9.178 5.675 1.00 1.51 H new ATOM 1040 N TYR A 70 0.077 -4.256 7.094 1.00 0.69 N ATOM 1041 CA TYR A 70 0.205 -3.025 7.873 1.00 0.82 C ATOM 1042 C TYR A 70 -1.100 -2.238 7.962 1.00 0.90 C ATOM 1043 O TYR A 70 -2.193 -2.700 7.571 1.00 0.92 O ATOM 1044 CB TYR A 70 1.278 -2.110 7.266 1.00 0.80 C ATOM 1045 CG TYR A 70 2.681 -2.576 7.553 1.00 0.85 C ATOM 1046 CD1 TYR A 70 2.947 -3.915 7.689 1.00 1.34 C ATOM 1047 CD2 TYR A 70 3.736 -1.685 7.668 1.00 1.00 C ATOM 1048 CE1 TYR A 70 4.201 -4.373 7.941 1.00 1.43 C ATOM 1049 CE2 TYR A 70 5.005 -2.131 7.914 1.00 1.12 C ATOM 1050 CZ TYR A 70 5.239 -3.481 8.056 1.00 1.11 C ATOM 1051 OH TYR A 70 6.506 -3.931 8.330 1.00 1.28 O ATOM 0 H TYR A 70 -0.266 -4.113 6.144 1.00 0.69 H new ATOM 0 HA TYR A 70 0.487 -3.337 8.879 1.00 0.82 H new ATOM 0 HB2 TYR A 70 1.133 -2.056 6.187 1.00 0.80 H new ATOM 0 HB3 TYR A 70 1.150 -1.100 7.656 1.00 0.80 H new ATOM 0 HD1 TYR A 70 2.138 -4.624 7.593 1.00 1.34 H new ATOM 0 HD2 TYR A 70 3.554 -0.626 7.562 1.00 1.00 H new ATOM 0 HE1 TYR A 70 4.381 -5.432 8.050 1.00 1.43 H new ATOM 0 HE2 TYR A 70 5.820 -1.428 7.997 1.00 1.12 H new ATOM 0 HH TYR A 70 6.983 -4.098 7.490 1.00 1.28 H new ATOM 1061 N GLY A 71 -0.957 -1.030 8.481 1.00 1.04 N ATOM 1062 CA GLY A 71 -2.046 -0.103 8.566 1.00 1.17 C ATOM 1063 C GLY A 71 -1.577 1.285 8.207 1.00 1.20 C ATOM 1064 O GLY A 71 -1.799 2.233 8.956 1.00 1.49 O ATOM 0 H GLY A 71 -0.076 -0.675 8.853 1.00 1.04 H new ATOM 0 HA2 GLY A 71 -2.847 -0.409 7.894 1.00 1.17 H new ATOM 0 HA3 GLY A 71 -2.458 -0.106 9.575 1.00 1.17 H new ATOM 1068 N ASN A 72 -0.883 1.398 7.069 1.00 1.02 N ATOM 1069 CA ASN A 72 -0.448 2.699 6.564 1.00 1.05 C ATOM 1070 C ASN A 72 -1.626 3.426 5.896 1.00 1.32 C ATOM 1071 O ASN A 72 -1.539 4.586 5.486 1.00 1.83 O ATOM 1072 CB ASN A 72 0.807 2.568 5.665 1.00 0.86 C ATOM 1073 CG ASN A 72 0.760 3.477 4.460 1.00 0.90 C ATOM 1074 OD1 ASN A 72 0.240 3.115 3.414 1.00 1.55 O ATOM 1075 ND2 ASN A 72 1.301 4.665 4.602 1.00 1.31 N ATOM 0 H ASN A 72 -0.613 0.607 6.485 1.00 1.02 H new ATOM 0 HA ASN A 72 -0.131 3.324 7.399 1.00 1.05 H new ATOM 0 HB2 ASN A 72 1.695 2.797 6.253 1.00 0.86 H new ATOM 0 HB3 ASN A 72 0.904 1.535 5.332 1.00 0.86 H new ATOM 0 HD21 ASN A 72 1.297 5.324 3.823 1.00 1.31 H new ATOM 0 HD22 ASN A 72 1.725 4.929 5.491 1.00 1.31 H new ATOM 1082 N VAL A 73 -2.760 2.733 5.910 1.00 1.43 N ATOM 1083 CA VAL A 73 -4.073 3.281 5.560 1.00 1.78 C ATOM 1084 C VAL A 73 -4.133 3.708 4.095 1.00 1.54 C ATOM 1085 O VAL A 73 -3.288 3.308 3.301 1.00 2.08 O ATOM 1086 CB VAL A 73 -4.501 4.452 6.480 1.00 2.40 C ATOM 1087 CG1 VAL A 73 -5.987 4.351 6.779 1.00 2.93 C ATOM 1088 CG2 VAL A 73 -3.711 4.477 7.786 1.00 3.06 C ATOM 0 H VAL A 73 -2.796 1.748 6.172 1.00 1.43 H new ATOM 0 HA VAL A 73 -4.785 2.470 5.715 1.00 1.78 H new ATOM 0 HB VAL A 73 -4.288 5.381 5.951 1.00 2.40 H new ATOM 0 HG11 VAL A 73 -6.285 5.176 7.426 1.00 2.93 H new ATOM 0 HG12 VAL A 73 -6.550 4.400 5.847 1.00 2.93 H new ATOM 0 HG13 VAL A 73 -6.194 3.405 7.279 1.00 2.93 H new ATOM 0 HG21 VAL A 73 -4.046 5.315 8.398 1.00 3.06 H new ATOM 0 HG22 VAL A 73 -3.873 3.545 8.327 1.00 3.06 H new ATOM 0 HG23 VAL A 73 -2.649 4.589 7.567 1.00 3.06 H new ATOM 1098 N THR A 74 -5.150 4.495 3.725 1.00 1.27 N ATOM 1099 CA THR A 74 -5.431 4.748 2.315 1.00 1.39 C ATOM 1100 C THR A 74 -5.804 6.221 1.994 1.00 1.32 C ATOM 1101 O THR A 74 -5.269 6.789 1.046 1.00 1.60 O ATOM 1102 CB THR A 74 -6.532 3.787 1.796 1.00 1.90 C ATOM 1103 OG1 THR A 74 -7.778 4.039 2.459 1.00 2.46 O ATOM 1104 CG2 THR A 74 -6.149 2.344 2.053 1.00 2.49 C ATOM 0 H THR A 74 -5.782 4.960 4.376 1.00 1.27 H new ATOM 0 HA THR A 74 -4.495 4.556 1.791 1.00 1.39 H new ATOM 0 HB THR A 74 -6.636 3.961 0.725 1.00 1.90 H new ATOM 0 HG1 THR A 74 -8.461 3.424 2.117 1.00 2.46 H new ATOM 0 HG21 THR A 74 -6.935 1.687 1.681 1.00 2.49 H new ATOM 0 HG22 THR A 74 -5.215 2.119 1.539 1.00 2.49 H new ATOM 0 HG23 THR A 74 -6.021 2.187 3.124 1.00 2.49 H new ATOM 1112 N PRO A 75 -6.706 6.887 2.755 1.00 1.58 N ATOM 1113 CA PRO A 75 -7.203 8.211 2.383 1.00 1.81 C ATOM 1114 C PRO A 75 -6.346 9.361 2.909 1.00 1.51 C ATOM 1115 O PRO A 75 -6.690 9.987 3.910 1.00 1.78 O ATOM 1116 CB PRO A 75 -8.599 8.259 3.026 1.00 2.39 C ATOM 1117 CG PRO A 75 -8.704 7.053 3.917 1.00 2.65 C ATOM 1118 CD PRO A 75 -7.330 6.440 3.998 1.00 2.23 C ATOM 0 HA PRO A 75 -7.196 8.340 1.301 1.00 1.81 H new ATOM 0 HB2 PRO A 75 -8.730 9.177 3.599 1.00 2.39 H new ATOM 0 HB3 PRO A 75 -9.377 8.246 2.263 1.00 2.39 H new ATOM 0 HG2 PRO A 75 -9.058 7.336 4.908 1.00 2.65 H new ATOM 0 HG3 PRO A 75 -9.421 6.338 3.514 1.00 2.65 H new ATOM 0 HD2 PRO A 75 -6.782 6.788 4.874 1.00 2.23 H new ATOM 0 HD3 PRO A 75 -7.375 5.353 4.061 1.00 2.23 H new ATOM 1126 N GLY A 76 -5.223 9.625 2.244 1.00 1.33 N ATOM 1127 CA GLY A 76 -4.393 10.775 2.595 1.00 1.40 C ATOM 1128 C GLY A 76 -3.553 10.545 3.836 1.00 1.19 C ATOM 1129 O GLY A 76 -2.477 11.128 3.991 1.00 1.24 O ATOM 0 H GLY A 76 -4.870 9.065 1.468 1.00 1.33 H new ATOM 0 HA2 GLY A 76 -3.736 11.011 1.758 1.00 1.40 H new ATOM 0 HA3 GLY A 76 -5.033 11.643 2.752 1.00 1.40 H new ATOM 1133 N GLN A 77 -4.001 9.616 4.671 1.00 1.05 N ATOM 1134 CA GLN A 77 -3.377 9.362 5.961 1.00 1.07 C ATOM 1135 C GLN A 77 -2.108 8.613 5.678 1.00 0.83 C ATOM 1136 O GLN A 77 -1.150 8.616 6.443 1.00 0.84 O ATOM 1137 CB GLN A 77 -4.308 8.521 6.840 1.00 1.23 C ATOM 1138 CG GLN A 77 -5.742 9.018 6.849 1.00 1.61 C ATOM 1139 CD GLN A 77 -6.637 8.182 7.734 1.00 1.73 C ATOM 1140 OE1 GLN A 77 -7.173 7.107 7.183 1.00 1.86 O flip ATOM 1141 NE2 GLN A 77 -6.829 8.486 8.912 1.00 1.87 N flip ATOM 0 H GLN A 77 -4.805 9.020 4.473 1.00 1.05 H new ATOM 0 HA GLN A 77 -3.174 10.291 6.494 1.00 1.07 H new ATOM 0 HB2 GLN A 77 -4.291 7.489 6.490 1.00 1.23 H new ATOM 0 HB3 GLN A 77 -3.926 8.518 7.861 1.00 1.23 H new ATOM 0 HG2 GLN A 77 -5.763 10.053 7.190 1.00 1.61 H new ATOM 0 HG3 GLN A 77 -6.133 9.010 5.831 1.00 1.61 H new ATOM 0 HE21 GLN A 77 -6.396 9.325 9.299 1.00 1.87 H new ATOM 0 HE22 GLN A 77 -7.420 7.899 9.500 1.00 1.87 H new ATOM 1150 N VAL A 78 -2.145 8.033 4.504 1.00 0.69 N ATOM 1151 CA VAL A 78 -1.086 7.282 3.929 1.00 0.59 C ATOM 1152 C VAL A 78 0.260 7.977 4.082 1.00 0.55 C ATOM 1153 O VAL A 78 1.130 7.465 4.750 1.00 0.52 O ATOM 1154 CB VAL A 78 -1.396 7.100 2.439 1.00 0.63 C ATOM 1155 CG1 VAL A 78 -2.459 6.052 2.213 1.00 0.92 C ATOM 1156 CG2 VAL A 78 -1.825 8.417 1.827 1.00 0.97 C ATOM 0 H VAL A 78 -2.966 8.082 3.900 1.00 0.69 H new ATOM 0 HA VAL A 78 -1.015 6.324 4.445 1.00 0.59 H new ATOM 0 HB VAL A 78 -0.483 6.758 1.952 1.00 0.63 H new ATOM 0 HG11 VAL A 78 -2.650 5.952 1.145 1.00 0.92 H new ATOM 0 HG12 VAL A 78 -2.118 5.096 2.611 1.00 0.92 H new ATOM 0 HG13 VAL A 78 -3.377 6.350 2.720 1.00 0.92 H new ATOM 0 HG21 VAL A 78 -2.042 8.273 0.769 1.00 0.97 H new ATOM 0 HG22 VAL A 78 -2.719 8.780 2.334 1.00 0.97 H new ATOM 0 HG23 VAL A 78 -1.023 9.147 1.937 1.00 0.97 H new ATOM 1166 N LYS A 79 0.399 9.171 3.509 1.00 0.66 N ATOM 1167 CA LYS A 79 1.705 9.802 3.329 1.00 0.76 C ATOM 1168 C LYS A 79 2.407 9.970 4.664 1.00 0.71 C ATOM 1169 O LYS A 79 3.623 9.887 4.773 1.00 0.69 O ATOM 1170 CB LYS A 79 1.538 11.162 2.651 1.00 1.01 C ATOM 1171 CG LYS A 79 0.922 11.076 1.266 1.00 1.56 C ATOM 1172 CD LYS A 79 0.494 12.441 0.751 1.00 1.70 C ATOM 1173 CE LYS A 79 -0.609 13.034 1.615 1.00 1.81 C ATOM 1174 NZ LYS A 79 -1.217 14.241 1.000 1.00 2.13 N ATOM 0 H LYS A 79 -0.383 9.724 3.159 1.00 0.66 H new ATOM 0 HA LYS A 79 2.316 9.159 2.696 1.00 0.76 H new ATOM 0 HB2 LYS A 79 0.914 11.798 3.279 1.00 1.01 H new ATOM 0 HB3 LYS A 79 2.513 11.645 2.577 1.00 1.01 H new ATOM 0 HG2 LYS A 79 1.641 10.636 0.575 1.00 1.56 H new ATOM 0 HG3 LYS A 79 0.059 10.411 1.293 1.00 1.56 H new ATOM 0 HD2 LYS A 79 1.352 13.114 0.739 1.00 1.70 H new ATOM 0 HD3 LYS A 79 0.145 12.351 -0.278 1.00 1.70 H new ATOM 0 HE2 LYS A 79 -1.382 12.284 1.779 1.00 1.81 H new ATOM 0 HE3 LYS A 79 -0.203 13.292 2.593 1.00 1.81 H new ATOM 0 HZ1 LYS A 79 -1.963 14.610 1.624 1.00 2.13 H new ATOM 0 HZ2 LYS A 79 -0.486 14.968 0.867 1.00 2.13 H new ATOM 0 HZ3 LYS A 79 -1.629 13.991 0.078 1.00 2.13 H new ATOM 1188 N LYS A 80 1.607 10.175 5.675 1.00 0.77 N ATOM 1189 CA LYS A 80 2.083 10.410 7.013 1.00 0.85 C ATOM 1190 C LYS A 80 2.412 9.098 7.645 1.00 0.77 C ATOM 1191 O LYS A 80 3.494 8.884 8.192 1.00 0.79 O ATOM 1192 CB LYS A 80 0.963 11.102 7.766 1.00 1.14 C ATOM 1193 CG LYS A 80 0.101 11.959 6.849 1.00 1.18 C ATOM 1194 CD LYS A 80 -1.380 11.806 7.140 1.00 1.40 C ATOM 1195 CE LYS A 80 -1.906 12.931 8.022 1.00 2.03 C ATOM 1196 NZ LYS A 80 -1.202 12.999 9.331 1.00 2.41 N ATOM 0 H LYS A 80 0.590 10.184 5.592 1.00 0.77 H new ATOM 0 HA LYS A 80 2.980 11.029 7.023 1.00 0.85 H new ATOM 0 HB2 LYS A 80 0.339 10.354 8.255 1.00 1.14 H new ATOM 0 HB3 LYS A 80 1.387 11.726 8.552 1.00 1.14 H new ATOM 0 HG2 LYS A 80 0.385 13.005 6.961 1.00 1.18 H new ATOM 0 HG3 LYS A 80 0.295 11.686 5.812 1.00 1.18 H new ATOM 0 HD2 LYS A 80 -1.934 11.791 6.202 1.00 1.40 H new ATOM 0 HD3 LYS A 80 -1.556 10.848 7.630 1.00 1.40 H new ATOM 0 HE2 LYS A 80 -1.792 13.882 7.501 1.00 2.03 H new ATOM 0 HE3 LYS A 80 -2.973 12.787 8.193 1.00 2.03 H new ATOM 0 HZ1 LYS A 80 -1.660 13.711 9.935 1.00 2.41 H new ATOM 0 HZ2 LYS A 80 -1.245 12.070 9.797 1.00 2.41 H new ATOM 0 HZ3 LYS A 80 -0.208 13.264 9.177 1.00 2.41 H new ATOM 1210 N ILE A 81 1.452 8.220 7.553 1.00 0.76 N ATOM 1211 CA ILE A 81 1.626 6.861 7.998 1.00 0.81 C ATOM 1212 C ILE A 81 2.660 6.136 7.127 1.00 0.70 C ATOM 1213 O ILE A 81 2.983 5.001 7.374 1.00 0.84 O ATOM 1214 CB ILE A 81 0.291 6.101 7.996 1.00 0.93 C ATOM 1215 CG1 ILE A 81 -0.766 6.869 8.788 1.00 1.08 C ATOM 1216 CG2 ILE A 81 0.469 4.722 8.616 1.00 1.07 C ATOM 1217 CD1 ILE A 81 -0.458 6.948 10.267 1.00 1.23 C ATOM 0 H ILE A 81 0.529 8.423 7.169 1.00 0.76 H new ATOM 0 HA ILE A 81 1.995 6.889 9.023 1.00 0.81 H new ATOM 0 HB ILE A 81 -0.037 5.999 6.962 1.00 0.93 H new ATOM 0 HG12 ILE A 81 -0.850 7.879 8.386 1.00 1.08 H new ATOM 0 HG13 ILE A 81 -1.735 6.389 8.650 1.00 1.08 H new ATOM 0 HG21 ILE A 81 -0.484 4.194 8.608 1.00 1.07 H new ATOM 0 HG22 ILE A 81 1.202 4.156 8.041 1.00 1.07 H new ATOM 0 HG23 ILE A 81 0.817 4.827 9.643 1.00 1.07 H new ATOM 0 HD11 ILE A 81 -1.246 7.506 10.773 1.00 1.23 H new ATOM 0 HD12 ILE A 81 -0.402 5.941 10.681 1.00 1.23 H new ATOM 0 HD13 ILE A 81 0.496 7.454 10.413 1.00 1.23 H new ATOM 1229 N LEU A 82 3.140 6.780 6.068 1.00 0.54 N ATOM 1230 CA LEU A 82 4.263 6.252 5.280 1.00 0.54 C ATOM 1231 C LEU A 82 5.450 5.967 6.186 1.00 0.59 C ATOM 1232 O LEU A 82 6.329 5.183 5.854 1.00 0.65 O ATOM 1233 CB LEU A 82 4.651 7.227 4.164 1.00 0.51 C ATOM 1234 CG LEU A 82 5.931 6.893 3.394 1.00 0.63 C ATOM 1235 CD1 LEU A 82 5.820 5.541 2.709 1.00 0.79 C ATOM 1236 CD2 LEU A 82 6.233 7.985 2.378 1.00 0.76 C ATOM 0 H LEU A 82 2.773 7.670 5.730 1.00 0.54 H new ATOM 0 HA LEU A 82 3.951 5.318 4.814 1.00 0.54 H new ATOM 0 HB2 LEU A 82 3.827 7.280 3.453 1.00 0.51 H new ATOM 0 HB3 LEU A 82 4.761 8.220 4.599 1.00 0.51 H new ATOM 0 HG LEU A 82 6.754 6.840 4.107 1.00 0.63 H new ATOM 0 HD11 LEU A 82 6.743 5.330 2.170 1.00 0.79 H new ATOM 0 HD12 LEU A 82 5.651 4.767 3.457 1.00 0.79 H new ATOM 0 HD13 LEU A 82 4.985 5.556 2.008 1.00 0.79 H new ATOM 0 HD21 LEU A 82 7.146 7.736 1.837 1.00 0.76 H new ATOM 0 HD22 LEU A 82 5.405 8.066 1.674 1.00 0.76 H new ATOM 0 HD23 LEU A 82 6.365 8.936 2.894 1.00 0.76 H new ATOM 1248 N ALA A 83 5.461 6.619 7.342 1.00 0.62 N ATOM 1249 CA ALA A 83 6.409 6.292 8.398 1.00 0.73 C ATOM 1250 C ALA A 83 6.338 4.800 8.773 1.00 0.74 C ATOM 1251 O ALA A 83 7.257 4.258 9.384 1.00 0.88 O ATOM 1252 CB ALA A 83 6.145 7.180 9.605 1.00 0.84 C ATOM 0 H ALA A 83 4.822 7.380 7.572 1.00 0.62 H new ATOM 0 HA ALA A 83 7.420 6.479 8.036 1.00 0.73 H new ATOM 0 HB1 ALA A 83 6.853 6.937 10.397 1.00 0.84 H new ATOM 0 HB2 ALA A 83 6.263 8.226 9.320 1.00 0.84 H new ATOM 0 HB3 ALA A 83 5.129 7.014 9.963 1.00 0.84 H new ATOM 1258 N GLU A 84 5.220 4.165 8.420 1.00 0.64 N ATOM 1259 CA GLU A 84 5.011 2.743 8.556 1.00 0.72 C ATOM 1260 C GLU A 84 5.882 1.991 7.578 1.00 0.72 C ATOM 1261 O GLU A 84 6.622 1.068 7.936 1.00 0.89 O ATOM 1262 CB GLU A 84 3.552 2.465 8.217 1.00 0.82 C ATOM 1263 CG GLU A 84 2.933 1.335 8.986 1.00 1.27 C ATOM 1264 CD GLU A 84 3.077 1.489 10.485 1.00 1.49 C ATOM 1265 OE1 GLU A 84 3.214 2.636 10.952 1.00 1.93 O ATOM 1266 OE2 GLU A 84 3.068 0.471 11.203 1.00 2.09 O ATOM 0 H GLU A 84 4.417 4.651 8.020 1.00 0.64 H new ATOM 0 HA GLU A 84 5.259 2.423 9.568 1.00 0.72 H new ATOM 0 HB2 GLU A 84 2.972 3.370 8.398 1.00 0.82 H new ATOM 0 HB3 GLU A 84 3.476 2.246 7.152 1.00 0.82 H new ATOM 0 HG2 GLU A 84 1.875 1.268 8.733 1.00 1.27 H new ATOM 0 HG3 GLU A 84 3.394 0.397 8.677 1.00 1.27 H new ATOM 1273 N TYR A 85 5.776 2.420 6.337 1.00 0.66 N ATOM 1274 CA TYR A 85 6.280 1.694 5.219 1.00 0.80 C ATOM 1275 C TYR A 85 7.712 2.074 4.865 1.00 1.09 C ATOM 1276 O TYR A 85 8.230 1.565 3.851 1.00 1.77 O ATOM 1277 CB TYR A 85 5.344 1.945 4.064 1.00 0.75 C ATOM 1278 CG TYR A 85 4.095 1.185 4.178 1.00 0.68 C ATOM 1279 CD1 TYR A 85 3.993 0.180 5.067 1.00 0.76 C ATOM 1280 CD2 TYR A 85 3.082 1.384 3.312 1.00 0.71 C ATOM 1281 CE1 TYR A 85 2.911 -0.617 5.108 1.00 0.84 C ATOM 1282 CE2 TYR A 85 1.973 0.600 3.360 1.00 0.76 C ATOM 1283 CZ TYR A 85 1.891 -0.412 4.255 1.00 0.80 C ATOM 1284 OH TYR A 85 0.789 -1.231 4.288 1.00 0.96 O ATOM 1285 OXT TYR A 85 8.320 2.866 5.616 1.00 1.53 O ATOM 0 H TYR A 85 5.327 3.301 6.086 1.00 0.66 H new ATOM 0 HA TYR A 85 6.319 0.633 5.464 1.00 0.80 H new ATOM 0 HB2 TYR A 85 5.114 3.009 4.011 1.00 0.75 H new ATOM 0 HB3 TYR A 85 5.843 1.680 3.132 1.00 0.75 H new ATOM 0 HD1 TYR A 85 4.800 0.009 5.764 1.00 0.76 H new ATOM 0 HD2 TYR A 85 3.152 2.171 2.576 1.00 0.71 H new ATOM 0 HE1 TYR A 85 2.861 -1.422 5.826 1.00 0.84 H new ATOM 0 HE2 TYR A 85 1.154 0.785 2.681 1.00 0.76 H new ATOM 0 HH TYR A 85 0.772 -1.789 3.483 1.00 0.96 H new