USER MOD reduce.3.24.130724 H: found=0, std=0, add=371, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 372 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 84 GLN : amide:sc= 0 X(o=0,f=-0.3) USER MOD Set 1.2: A 121 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 87 ASN : amide:sc= 1.66 K(o=1.7,f=-8.6!) USER MOD Set 2.2: A 89 HIS : no HD1:sc= 0 X(o=1.7,f=1.7) USER MOD Single : A 81 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 83 LYS NZ :NH3+ 164:sc= 0.398 (180deg=-0.0846!) USER MOD Single : A 85 TYR OH : rot 4:sc= 0.0772 USER MOD Single : A 86 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 90 THR OG1 : rot -170:sc= 0.0911 USER MOD Single : A 96 THR OG1 : rot 180:sc= 0.222 USER MOD Single : A 97 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0562) USER MOD Single : A 100 ASN : amide:sc= -0.139 K(o=-0.14,f=-1.4) USER MOD Single : A 101 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 102 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 103 THR OG1 : rot 180:sc= 0 USER MOD Single : A 105 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 108 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 110 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 118 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 79 -0.848 7.068 9.511 1.00 1.00 N ATOM 2 CA ALA A 79 0.252 6.351 8.807 1.00 1.00 C ATOM 3 C ALA A 79 0.552 6.995 7.454 1.00 1.00 C ATOM 4 O ALA A 79 -0.306 7.658 6.887 1.00 1.00 O ATOM 5 CB ALA A 79 -0.130 4.870 8.633 1.00 1.00 C ATOM 0 HA ALA A 79 1.158 6.419 9.410 1.00 1.00 H new ATOM 0 HB1 ALA A 79 0.674 4.345 8.118 1.00 1.00 H new ATOM 0 HB2 ALA A 79 -0.290 4.418 9.612 1.00 1.00 H new ATOM 0 HB3 ALA A 79 -1.045 4.797 8.046 1.00 1.00 H new ATOM 11 N ARG A 80 1.756 6.786 6.914 1.00 1.00 N ATOM 12 CA ARG A 80 2.230 7.225 5.579 1.00 1.00 C ATOM 13 C ARG A 80 1.493 6.557 4.393 1.00 1.00 C ATOM 14 O ARG A 80 2.093 5.903 3.543 1.00 1.00 O ATOM 15 CB ARG A 80 3.764 7.068 5.519 1.00 1.00 C ATOM 16 CG ARG A 80 4.436 8.080 6.461 1.00 1.00 C ATOM 17 CD ARG A 80 4.305 9.524 5.964 1.00 1.00 C ATOM 18 NE ARG A 80 3.374 10.326 6.789 1.00 1.00 N ATOM 19 CZ ARG A 80 3.678 10.999 7.885 1.00 1.00 C ATOM 20 NH1 ARG A 80 4.856 10.982 8.424 1.00 1.00 N ATOM 21 NH2 ARG A 80 2.812 11.763 8.478 1.00 1.00 N ATOM 0 H ARG A 80 2.478 6.275 7.421 1.00 1.00 H new ATOM 0 HA ARG A 80 1.978 8.279 5.458 1.00 1.00 H new ATOM 0 HB2 ARG A 80 4.045 6.054 5.802 1.00 1.00 H new ATOM 0 HB3 ARG A 80 4.113 7.222 4.498 1.00 1.00 H new ATOM 0 HG2 ARG A 80 3.991 7.999 7.453 1.00 1.00 H new ATOM 0 HG3 ARG A 80 5.492 7.829 6.564 1.00 1.00 H new ATOM 0 HD2 ARG A 80 5.287 9.996 5.968 1.00 1.00 H new ATOM 0 HD3 ARG A 80 3.957 9.519 4.931 1.00 1.00 H new ATOM 0 HE ARG A 80 2.402 10.363 6.481 1.00 1.00 H new ATOM 0 HH11 ARG A 80 5.602 10.430 8.001 1.00 1.00 H new ATOM 0 HH12 ARG A 80 5.037 11.520 9.271 1.00 1.00 H new ATOM 0 HH21 ARG A 80 1.869 11.855 8.099 1.00 1.00 H new ATOM 0 HH22 ARG A 80 3.074 12.271 9.323 1.00 1.00 H new ATOM 35 N LYS A 81 0.167 6.714 4.362 1.00 1.00 N ATOM 36 CA LYS A 81 -0.782 6.285 3.337 1.00 1.00 C ATOM 37 C LYS A 81 -0.395 6.870 1.982 1.00 1.00 C ATOM 38 O LYS A 81 -0.188 8.071 1.817 1.00 1.00 O ATOM 39 CB LYS A 81 -2.190 6.767 3.734 1.00 1.00 C ATOM 40 CG LYS A 81 -2.784 5.983 4.918 1.00 1.00 C ATOM 41 CD LYS A 81 -3.839 6.805 5.673 1.00 1.00 C ATOM 42 CE LYS A 81 -4.577 5.915 6.687 1.00 1.00 C ATOM 43 NZ LYS A 81 -5.355 6.722 7.670 1.00 1.00 N ATOM 0 H LYS A 81 -0.312 7.190 5.127 1.00 1.00 H new ATOM 0 HA LYS A 81 -0.770 5.198 3.259 1.00 1.00 H new ATOM 0 HB2 LYS A 81 -2.146 7.825 3.992 1.00 1.00 H new ATOM 0 HB3 LYS A 81 -2.855 6.675 2.875 1.00 1.00 H new ATOM 0 HG2 LYS A 81 -3.235 5.060 4.553 1.00 1.00 H new ATOM 0 HG3 LYS A 81 -1.985 5.699 5.603 1.00 1.00 H new ATOM 0 HD2 LYS A 81 -3.361 7.638 6.189 1.00 1.00 H new ATOM 0 HD3 LYS A 81 -4.551 7.233 4.967 1.00 1.00 H new ATOM 0 HE2 LYS A 81 -5.250 5.241 6.157 1.00 1.00 H new ATOM 0 HE3 LYS A 81 -3.856 5.293 7.217 1.00 1.00 H new ATOM 0 HZ1 LYS A 81 -5.838 6.086 8.336 1.00 1.00 H new ATOM 0 HZ2 LYS A 81 -4.710 7.347 8.194 1.00 1.00 H new ATOM 0 HZ3 LYS A 81 -6.061 7.296 7.166 1.00 1.00 H new ATOM 57 N VAL A 82 -0.307 5.967 1.021 1.00 1.00 N ATOM 58 CA VAL A 82 -0.075 6.275 -0.390 1.00 1.00 C ATOM 59 C VAL A 82 -1.305 6.933 -1.006 1.00 1.00 C ATOM 60 O VAL A 82 -2.430 6.447 -0.856 1.00 1.00 O ATOM 61 CB VAL A 82 0.255 4.996 -1.183 1.00 1.00 C ATOM 62 CG1 VAL A 82 0.391 5.255 -2.693 1.00 1.00 C ATOM 63 CG2 VAL A 82 1.538 4.362 -0.650 1.00 1.00 C ATOM 0 H VAL A 82 -0.397 4.967 1.201 1.00 1.00 H new ATOM 0 HA VAL A 82 0.771 6.961 -0.442 1.00 1.00 H new ATOM 0 HB VAL A 82 -0.582 4.312 -1.045 1.00 1.00 H new ATOM 0 HG11 VAL A 82 0.624 4.320 -3.203 1.00 1.00 H new ATOM 0 HG12 VAL A 82 -0.546 5.656 -3.079 1.00 1.00 H new ATOM 0 HG13 VAL A 82 1.192 5.973 -2.868 1.00 1.00 H new ATOM 0 HG21 VAL A 82 1.761 3.459 -1.218 1.00 1.00 H new ATOM 0 HG22 VAL A 82 2.362 5.068 -0.752 1.00 1.00 H new ATOM 0 HG23 VAL A 82 1.408 4.106 0.402 1.00 1.00 H new ATOM 73 N LYS A 83 -1.086 8.011 -1.750 1.00 1.00 N ATOM 74 CA LYS A 83 -2.073 8.632 -2.617 1.00 1.00 C ATOM 75 C LYS A 83 -1.651 8.323 -4.043 1.00 1.00 C ATOM 76 O LYS A 83 -0.517 8.596 -4.445 1.00 1.00 O ATOM 77 CB LYS A 83 -2.176 10.156 -2.439 1.00 1.00 C ATOM 78 CG LYS A 83 -3.329 10.553 -1.513 1.00 1.00 C ATOM 79 CD LYS A 83 -3.320 12.078 -1.334 1.00 1.00 C ATOM 80 CE LYS A 83 -4.602 12.600 -0.693 1.00 1.00 C ATOM 81 NZ LYS A 83 -4.373 13.915 -0.059 1.00 1.00 N ATOM 0 H LYS A 83 -0.186 8.491 -1.765 1.00 1.00 H new ATOM 0 HA LYS A 83 -3.056 8.234 -2.367 1.00 1.00 H new ATOM 0 HB2 LYS A 83 -1.239 10.537 -2.033 1.00 1.00 H new ATOM 0 HB3 LYS A 83 -2.316 10.625 -3.413 1.00 1.00 H new ATOM 0 HG2 LYS A 83 -4.280 10.229 -1.935 1.00 1.00 H new ATOM 0 HG3 LYS A 83 -3.224 10.059 -0.547 1.00 1.00 H new ATOM 0 HD2 LYS A 83 -2.468 12.363 -0.717 1.00 1.00 H new ATOM 0 HD3 LYS A 83 -3.184 12.554 -2.305 1.00 1.00 H new ATOM 0 HE2 LYS A 83 -5.383 12.686 -1.449 1.00 1.00 H new ATOM 0 HE3 LYS A 83 -4.957 11.889 0.052 1.00 1.00 H new ATOM 0 HZ1 LYS A 83 -5.287 14.374 0.129 1.00 1.00 H new ATOM 0 HZ2 LYS A 83 -3.861 13.784 0.837 1.00 1.00 H new ATOM 0 HZ3 LYS A 83 -3.809 14.514 -0.696 1.00 1.00 H new ATOM 95 N GLN A 84 -2.538 7.675 -4.786 1.00 1.00 N ATOM 96 CA GLN A 84 -2.374 7.549 -6.214 1.00 1.00 C ATOM 97 C GLN A 84 -2.967 8.846 -6.762 1.00 1.00 C ATOM 98 O GLN A 84 -3.973 9.346 -6.262 1.00 1.00 O ATOM 99 CB GLN A 84 -3.064 6.282 -6.757 1.00 1.00 C ATOM 100 CG GLN A 84 -3.769 6.441 -8.108 1.00 1.00 C ATOM 101 CD GLN A 84 -4.310 5.104 -8.612 1.00 1.00 C ATOM 102 OE1 GLN A 84 -5.494 4.809 -8.529 1.00 1.00 O ATOM 103 NE2 GLN A 84 -3.469 4.230 -9.129 1.00 1.00 N ATOM 0 H GLN A 84 -3.378 7.230 -4.415 1.00 1.00 H new ATOM 0 HA GLN A 84 -1.335 7.424 -6.519 1.00 1.00 H new ATOM 0 HB2 GLN A 84 -2.317 5.493 -6.848 1.00 1.00 H new ATOM 0 HB3 GLN A 84 -3.796 5.945 -6.023 1.00 1.00 H new ATOM 0 HG2 GLN A 84 -4.588 7.154 -8.012 1.00 1.00 H new ATOM 0 HG3 GLN A 84 -3.072 6.852 -8.838 1.00 1.00 H new ATOM 0 HE21 GLN A 84 -2.478 4.460 -9.206 1.00 1.00 H new ATOM 0 HE22 GLN A 84 -3.809 3.324 -9.452 1.00 1.00 H new ATOM 112 N TYR A 85 -2.367 9.350 -7.824 1.00 1.00 N ATOM 113 CA TYR A 85 -2.856 10.509 -8.557 1.00 1.00 C ATOM 114 C TYR A 85 -2.947 10.121 -10.032 1.00 1.00 C ATOM 115 O TYR A 85 -2.056 9.442 -10.534 1.00 1.00 O ATOM 116 CB TYR A 85 -1.896 11.688 -8.343 1.00 1.00 C ATOM 117 CG TYR A 85 -1.664 12.105 -6.903 1.00 1.00 C ATOM 118 CD1 TYR A 85 -2.546 13.019 -6.299 1.00 1.00 C ATOM 119 CD2 TYR A 85 -0.543 11.635 -6.191 1.00 1.00 C ATOM 120 CE1 TYR A 85 -2.298 13.496 -4.998 1.00 1.00 C ATOM 121 CE2 TYR A 85 -0.288 12.106 -4.889 1.00 1.00 C ATOM 122 CZ TYR A 85 -1.157 13.052 -4.297 1.00 1.00 C ATOM 123 OH TYR A 85 -0.899 13.528 -3.053 1.00 1.00 O ATOM 0 H TYR A 85 -1.508 8.959 -8.211 1.00 1.00 H new ATOM 0 HA TYR A 85 -3.840 10.817 -8.205 1.00 1.00 H new ATOM 0 HB2 TYR A 85 -0.933 11.432 -8.786 1.00 1.00 H new ATOM 0 HB3 TYR A 85 -2.280 12.548 -8.892 1.00 1.00 H new ATOM 0 HD1 TYR A 85 -3.419 13.357 -6.837 1.00 1.00 H new ATOM 0 HD2 TYR A 85 0.121 10.913 -6.644 1.00 1.00 H new ATOM 0 HE1 TYR A 85 -2.978 14.198 -4.539 1.00 1.00 H new ATOM 0 HE2 TYR A 85 0.571 11.745 -4.342 1.00 1.00 H new ATOM 0 HH TYR A 85 -1.628 14.119 -2.771 1.00 1.00 H new ATOM 133 N LYS A 86 -3.990 10.558 -10.735 1.00 1.00 N ATOM 134 CA LYS A 86 -4.197 10.315 -12.170 1.00 1.00 C ATOM 135 C LYS A 86 -4.558 11.627 -12.861 1.00 1.00 C ATOM 136 O LYS A 86 -5.316 12.411 -12.304 1.00 1.00 O ATOM 137 CB LYS A 86 -5.289 9.243 -12.336 1.00 1.00 C ATOM 138 CG LYS A 86 -5.686 9.010 -13.805 1.00 1.00 C ATOM 139 CD LYS A 86 -6.530 7.735 -13.951 1.00 1.00 C ATOM 140 CE LYS A 86 -6.832 7.463 -15.430 1.00 1.00 C ATOM 141 NZ LYS A 86 -7.680 6.249 -15.604 1.00 1.00 N ATOM 0 H LYS A 86 -4.739 11.108 -10.314 1.00 1.00 H new ATOM 0 HA LYS A 86 -3.286 9.943 -12.640 1.00 1.00 H new ATOM 0 HB2 LYS A 86 -4.937 8.305 -11.907 1.00 1.00 H new ATOM 0 HB3 LYS A 86 -6.172 9.541 -11.770 1.00 1.00 H new ATOM 0 HG2 LYS A 86 -6.249 9.867 -14.174 1.00 1.00 H new ATOM 0 HG3 LYS A 86 -4.789 8.929 -14.419 1.00 1.00 H new ATOM 0 HD2 LYS A 86 -5.998 6.887 -13.520 1.00 1.00 H new ATOM 0 HD3 LYS A 86 -7.462 7.842 -13.396 1.00 1.00 H new ATOM 0 HE2 LYS A 86 -7.338 8.326 -15.863 1.00 1.00 H new ATOM 0 HE3 LYS A 86 -5.897 7.335 -15.975 1.00 1.00 H new ATOM 0 HZ1 LYS A 86 -7.864 6.096 -16.616 1.00 1.00 H new ATOM 0 HZ2 LYS A 86 -7.186 5.422 -15.213 1.00 1.00 H new ATOM 0 HZ3 LYS A 86 -8.582 6.381 -15.104 1.00 1.00 H new ATOM 155 N ASN A 87 -4.019 11.867 -14.050 1.00 1.00 N ATOM 156 CA ASN A 87 -4.181 13.143 -14.754 1.00 1.00 C ATOM 157 C ASN A 87 -5.166 13.041 -15.938 1.00 1.00 C ATOM 158 O ASN A 87 -4.825 12.435 -16.956 1.00 1.00 O ATOM 159 CB ASN A 87 -2.786 13.607 -15.180 1.00 1.00 C ATOM 160 CG ASN A 87 -2.772 14.998 -15.778 1.00 1.00 C ATOM 161 OD1 ASN A 87 -3.730 15.478 -16.363 1.00 1.00 O ATOM 162 ND2 ASN A 87 -1.689 15.708 -15.620 1.00 1.00 N ATOM 0 H ASN A 87 -3.456 11.185 -14.558 1.00 1.00 H new ATOM 0 HA ASN A 87 -4.630 13.884 -14.093 1.00 1.00 H new ATOM 0 HB2 ASN A 87 -2.124 13.585 -14.315 1.00 1.00 H new ATOM 0 HB3 ASN A 87 -2.383 12.903 -15.908 1.00 1.00 H new ATOM 0 HD21 ASN A 87 -1.645 16.660 -15.985 1.00 1.00 H new ATOM 0 HD22 ASN A 87 -0.886 15.311 -15.132 1.00 1.00 H new ATOM 169 N PRO A 88 -6.365 13.661 -15.854 1.00 1.00 N ATOM 170 CA PRO A 88 -7.352 13.707 -16.941 1.00 1.00 C ATOM 171 C PRO A 88 -6.832 14.212 -18.300 1.00 1.00 C ATOM 172 O PRO A 88 -7.377 13.838 -19.341 1.00 1.00 O ATOM 173 CB PRO A 88 -8.473 14.627 -16.435 1.00 1.00 C ATOM 174 CG PRO A 88 -8.389 14.507 -14.917 1.00 1.00 C ATOM 175 CD PRO A 88 -6.895 14.333 -14.675 1.00 1.00 C ATOM 0 HA PRO A 88 -7.671 12.687 -17.154 1.00 1.00 H new ATOM 0 HB2 PRO A 88 -8.324 15.656 -16.763 1.00 1.00 H new ATOM 0 HB3 PRO A 88 -9.448 14.311 -16.807 1.00 1.00 H new ATOM 0 HG2 PRO A 88 -8.779 15.395 -14.419 1.00 1.00 H new ATOM 0 HG3 PRO A 88 -8.961 13.656 -14.546 1.00 1.00 H new ATOM 0 HD2 PRO A 88 -6.410 15.298 -14.527 1.00 1.00 H new ATOM 0 HD3 PRO A 88 -6.713 13.743 -13.777 1.00 1.00 H new ATOM 183 N HIS A 89 -5.794 15.061 -18.305 1.00 1.00 N ATOM 184 CA HIS A 89 -5.259 15.730 -19.505 1.00 1.00 C ATOM 185 C HIS A 89 -4.187 14.921 -20.255 1.00 1.00 C ATOM 186 O HIS A 89 -3.919 15.213 -21.419 1.00 1.00 O ATOM 187 CB HIS A 89 -4.722 17.117 -19.106 1.00 1.00 C ATOM 188 CG HIS A 89 -5.739 17.955 -18.369 1.00 1.00 C ATOM 189 ND1 HIS A 89 -6.786 18.654 -18.942 1.00 1.00 N ATOM 190 CD2 HIS A 89 -5.800 18.140 -17.015 1.00 1.00 C ATOM 191 CE1 HIS A 89 -7.471 19.261 -17.952 1.00 1.00 C ATOM 192 NE2 HIS A 89 -6.885 18.966 -16.772 1.00 1.00 N ATOM 0 H HIS A 89 -5.289 15.309 -17.454 1.00 1.00 H new ATOM 0 HA HIS A 89 -6.083 15.825 -20.212 1.00 1.00 H new ATOM 0 HB2 HIS A 89 -3.840 16.992 -18.479 1.00 1.00 H new ATOM 0 HB3 HIS A 89 -4.403 17.648 -20.003 1.00 1.00 H new ATOM 0 HD2 HIS A 89 -5.131 17.722 -16.277 1.00 1.00 H new ATOM 0 HE1 HIS A 89 -8.345 19.882 -18.082 1.00 1.00 H new ATOM 0 HE2 HIS A 89 -7.190 19.296 -15.856 1.00 1.00 H new ATOM 201 N THR A 90 -3.587 13.907 -19.615 1.00 1.00 N ATOM 202 CA THR A 90 -2.462 13.122 -20.170 1.00 1.00 C ATOM 203 C THR A 90 -2.661 11.604 -20.096 1.00 1.00 C ATOM 204 O THR A 90 -2.039 10.866 -20.862 1.00 1.00 O ATOM 205 CB THR A 90 -1.153 13.457 -19.443 1.00 1.00 C ATOM 206 OG1 THR A 90 -1.241 12.996 -18.113 1.00 1.00 O ATOM 207 CG2 THR A 90 -0.867 14.949 -19.348 1.00 1.00 C ATOM 0 H THR A 90 -3.869 13.601 -18.684 1.00 1.00 H new ATOM 0 HA THR A 90 -2.419 13.405 -21.222 1.00 1.00 H new ATOM 0 HB THR A 90 -0.360 12.983 -20.022 1.00 1.00 H new ATOM 0 HG1 THR A 90 -0.482 13.340 -17.597 1.00 1.00 H new ATOM 0 HG21 THR A 90 0.074 15.106 -18.821 1.00 1.00 H new ATOM 0 HG22 THR A 90 -0.797 15.371 -20.351 1.00 1.00 H new ATOM 0 HG23 THR A 90 -1.674 15.440 -18.804 1.00 1.00 H new ATOM 215 N GLY A 91 -3.524 11.123 -19.193 1.00 1.00 N ATOM 216 CA GLY A 91 -3.700 9.697 -18.903 1.00 1.00 C ATOM 217 C GLY A 91 -2.567 9.072 -18.069 1.00 1.00 C ATOM 218 O GLY A 91 -2.550 7.853 -17.894 1.00 1.00 O ATOM 0 H GLY A 91 -4.129 11.725 -18.635 1.00 1.00 H new ATOM 0 HA2 GLY A 91 -4.643 9.560 -18.373 1.00 1.00 H new ATOM 0 HA3 GLY A 91 -3.783 9.155 -19.845 1.00 1.00 H new ATOM 222 N GLU A 92 -1.623 9.870 -17.555 1.00 1.00 N ATOM 223 CA GLU A 92 -0.588 9.418 -16.640 1.00 1.00 C ATOM 224 C GLU A 92 -1.150 9.249 -15.232 1.00 1.00 C ATOM 225 O GLU A 92 -2.124 9.879 -14.819 1.00 1.00 O ATOM 226 CB GLU A 92 0.590 10.401 -16.583 1.00 1.00 C ATOM 227 CG GLU A 92 1.547 10.231 -17.761 1.00 1.00 C ATOM 228 CD GLU A 92 2.540 9.070 -17.539 1.00 1.00 C ATOM 229 OE1 GLU A 92 2.130 7.886 -17.609 1.00 1.00 O ATOM 230 OE2 GLU A 92 3.746 9.333 -17.309 1.00 1.00 O ATOM 0 H GLU A 92 -1.563 10.865 -17.772 1.00 1.00 H new ATOM 0 HA GLU A 92 -0.231 8.460 -17.017 1.00 1.00 H new ATOM 0 HB2 GLU A 92 0.208 11.422 -16.573 1.00 1.00 H new ATOM 0 HB3 GLU A 92 1.136 10.256 -15.651 1.00 1.00 H new ATOM 0 HG2 GLU A 92 0.974 10.048 -18.670 1.00 1.00 H new ATOM 0 HG3 GLU A 92 2.101 11.157 -17.914 1.00 1.00 H new ATOM 237 N VAL A 93 -0.457 8.408 -14.483 1.00 1.00 N ATOM 238 CA VAL A 93 -0.725 8.042 -13.094 1.00 1.00 C ATOM 239 C VAL A 93 0.588 8.036 -12.303 1.00 1.00 C ATOM 240 O VAL A 93 1.675 7.831 -12.848 1.00 1.00 O ATOM 241 CB VAL A 93 -1.401 6.661 -13.035 1.00 1.00 C ATOM 242 CG1 VAL A 93 -1.917 6.263 -11.638 1.00 1.00 C ATOM 243 CG2 VAL A 93 -2.600 6.587 -13.994 1.00 1.00 C ATOM 0 H VAL A 93 0.365 7.928 -14.850 1.00 1.00 H new ATOM 0 HA VAL A 93 -1.400 8.773 -12.649 1.00 1.00 H new ATOM 0 HB VAL A 93 -0.610 5.968 -13.321 1.00 1.00 H new ATOM 0 HG11 VAL A 93 -2.378 5.277 -11.688 1.00 1.00 H new ATOM 0 HG12 VAL A 93 -1.084 6.239 -10.936 1.00 1.00 H new ATOM 0 HG13 VAL A 93 -2.654 6.992 -11.301 1.00 1.00 H new ATOM 0 HG21 VAL A 93 -3.057 5.599 -13.930 1.00 1.00 H new ATOM 0 HG22 VAL A 93 -3.334 7.345 -13.719 1.00 1.00 H new ATOM 0 HG23 VAL A 93 -2.261 6.764 -15.015 1.00 1.00 H new ATOM 253 N ILE A 94 0.464 8.229 -10.998 1.00 1.00 N ATOM 254 CA ILE A 94 1.522 8.222 -9.983 1.00 1.00 C ATOM 255 C ILE A 94 0.979 7.617 -8.687 1.00 1.00 C ATOM 256 O ILE A 94 -0.229 7.507 -8.493 1.00 1.00 O ATOM 257 CB ILE A 94 2.071 9.639 -9.653 1.00 1.00 C ATOM 258 CG1 ILE A 94 1.488 10.797 -10.492 1.00 1.00 C ATOM 259 CG2 ILE A 94 3.606 9.640 -9.715 1.00 1.00 C ATOM 260 CD1 ILE A 94 1.864 12.167 -9.921 1.00 1.00 C ATOM 0 H ILE A 94 -0.450 8.409 -10.582 1.00 1.00 H new ATOM 0 HA ILE A 94 2.340 7.633 -10.398 1.00 1.00 H new ATOM 0 HB ILE A 94 1.729 9.844 -8.639 1.00 1.00 H new ATOM 0 HG12 ILE A 94 1.851 10.720 -11.517 1.00 1.00 H new ATOM 0 HG13 ILE A 94 0.402 10.706 -10.530 1.00 1.00 H new ATOM 0 HG21 ILE A 94 3.979 10.637 -9.482 1.00 1.00 H new ATOM 0 HG22 ILE A 94 4.000 8.927 -8.991 1.00 1.00 H new ATOM 0 HG23 ILE A 94 3.930 9.356 -10.716 1.00 1.00 H new ATOM 0 HD11 ILE A 94 1.433 12.951 -10.543 1.00 1.00 H new ATOM 0 HD12 ILE A 94 1.479 12.256 -8.905 1.00 1.00 H new ATOM 0 HD13 ILE A 94 2.949 12.270 -9.908 1.00 1.00 H new ATOM 272 N GLU A 95 1.891 7.331 -7.767 1.00 1.00 N ATOM 273 CA GLU A 95 1.667 6.877 -6.394 1.00 1.00 C ATOM 274 C GLU A 95 2.786 7.423 -5.498 1.00 1.00 C ATOM 275 O GLU A 95 3.968 7.168 -5.747 1.00 1.00 O ATOM 276 CB GLU A 95 1.720 5.347 -6.342 1.00 1.00 C ATOM 277 CG GLU A 95 0.406 4.697 -6.772 1.00 1.00 C ATOM 278 CD GLU A 95 0.543 3.164 -6.870 1.00 1.00 C ATOM 279 OE1 GLU A 95 0.833 2.501 -5.844 1.00 1.00 O ATOM 280 OE2 GLU A 95 0.367 2.607 -7.982 1.00 1.00 O ATOM 0 H GLU A 95 2.886 7.416 -7.975 1.00 1.00 H new ATOM 0 HA GLU A 95 0.693 7.230 -6.054 1.00 1.00 H new ATOM 0 HB2 GLU A 95 2.524 4.993 -6.987 1.00 1.00 H new ATOM 0 HB3 GLU A 95 1.963 5.030 -5.328 1.00 1.00 H new ATOM 0 HG2 GLU A 95 -0.377 4.949 -6.057 1.00 1.00 H new ATOM 0 HG3 GLU A 95 0.098 5.099 -7.737 1.00 1.00 H new ATOM 287 N THR A 96 2.423 8.181 -4.466 1.00 1.00 N ATOM 288 CA THR A 96 3.377 8.802 -3.522 1.00 1.00 C ATOM 289 C THR A 96 2.760 8.864 -2.118 1.00 1.00 C ATOM 290 O THR A 96 1.539 8.837 -1.976 1.00 1.00 O ATOM 291 CB THR A 96 3.845 10.212 -3.978 1.00 1.00 C ATOM 292 OG1 THR A 96 3.186 11.239 -3.264 1.00 1.00 O ATOM 293 CG2 THR A 96 3.622 10.538 -5.464 1.00 1.00 C ATOM 0 H THR A 96 1.448 8.390 -4.251 1.00 1.00 H new ATOM 0 HA THR A 96 4.267 8.173 -3.502 1.00 1.00 H new ATOM 0 HB THR A 96 4.916 10.175 -3.781 1.00 1.00 H new ATOM 0 HG1 THR A 96 3.506 12.111 -3.576 1.00 1.00 H new ATOM 0 HG21 THR A 96 3.984 11.545 -5.674 1.00 1.00 H new ATOM 0 HG22 THR A 96 4.166 9.821 -6.079 1.00 1.00 H new ATOM 0 HG23 THR A 96 2.558 10.480 -5.694 1.00 1.00 H new ATOM 301 N LYS A 97 3.572 8.937 -1.060 1.00 1.00 N ATOM 302 CA LYS A 97 3.100 9.092 0.335 1.00 1.00 C ATOM 303 C LYS A 97 3.119 10.565 0.794 1.00 1.00 C ATOM 304 O LYS A 97 2.966 10.850 1.983 1.00 1.00 O ATOM 305 CB LYS A 97 3.954 8.204 1.253 1.00 1.00 C ATOM 306 CG LYS A 97 4.025 6.727 0.819 1.00 1.00 C ATOM 307 CD LYS A 97 5.098 5.949 1.597 1.00 1.00 C ATOM 308 CE LYS A 97 5.459 4.602 0.946 1.00 1.00 C ATOM 309 NZ LYS A 97 6.212 4.778 -0.332 1.00 1.00 N ATOM 0 H LYS A 97 4.588 8.890 -1.140 1.00 1.00 H new ATOM 0 HA LYS A 97 2.059 8.773 0.390 1.00 1.00 H new ATOM 0 HB2 LYS A 97 4.966 8.608 1.292 1.00 1.00 H new ATOM 0 HB3 LYS A 97 3.552 8.254 2.265 1.00 1.00 H new ATOM 0 HG2 LYS A 97 3.054 6.257 0.973 1.00 1.00 H new ATOM 0 HG3 LYS A 97 4.240 6.673 -0.248 1.00 1.00 H new ATOM 0 HD2 LYS A 97 5.997 6.561 1.675 1.00 1.00 H new ATOM 0 HD3 LYS A 97 4.745 5.772 2.613 1.00 1.00 H new ATOM 0 HE2 LYS A 97 6.058 4.013 1.641 1.00 1.00 H new ATOM 0 HE3 LYS A 97 4.547 4.037 0.754 1.00 1.00 H new ATOM 0 HZ1 LYS A 97 6.566 3.855 -0.656 1.00 1.00 H new ATOM 0 HZ2 LYS A 97 5.581 5.180 -1.054 1.00 1.00 H new ATOM 0 HZ3 LYS A 97 7.014 5.421 -0.176 1.00 1.00 H new ATOM 323 N GLY A 98 3.352 11.487 -0.143 1.00 1.00 N ATOM 324 CA GLY A 98 3.582 12.912 0.061 1.00 1.00 C ATOM 325 C GLY A 98 4.892 13.404 -0.571 1.00 1.00 C ATOM 326 O GLY A 98 5.538 12.699 -1.353 1.00 1.00 O ATOM 0 H GLY A 98 3.387 11.236 -1.131 1.00 1.00 H new ATOM 0 HA2 GLY A 98 2.748 13.473 -0.361 1.00 1.00 H new ATOM 0 HA3 GLY A 98 3.599 13.122 1.130 1.00 1.00 H new ATOM 330 N GLY A 99 5.281 14.624 -0.201 1.00 1.00 N ATOM 331 CA GLY A 99 6.585 15.211 -0.501 1.00 1.00 C ATOM 332 C GLY A 99 6.804 15.737 -1.929 1.00 1.00 C ATOM 333 O GLY A 99 6.021 15.520 -2.858 1.00 1.00 O ATOM 0 H GLY A 99 4.678 15.250 0.332 1.00 1.00 H new ATOM 0 HA2 GLY A 99 6.753 16.035 0.193 1.00 1.00 H new ATOM 0 HA3 GLY A 99 7.349 14.461 -0.296 1.00 1.00 H new ATOM 337 N ASN A 100 7.923 16.442 -2.083 1.00 1.00 N ATOM 338 CA ASN A 100 8.531 16.890 -3.332 1.00 1.00 C ATOM 339 C ASN A 100 8.806 15.657 -4.228 1.00 1.00 C ATOM 340 O ASN A 100 9.744 14.897 -3.985 1.00 1.00 O ATOM 341 CB ASN A 100 9.789 17.697 -2.922 1.00 1.00 C ATOM 342 CG ASN A 100 10.854 17.931 -3.981 1.00 1.00 C ATOM 343 OD1 ASN A 100 10.669 17.735 -5.177 1.00 1.00 O ATOM 344 ND2 ASN A 100 12.008 18.382 -3.534 1.00 1.00 N ATOM 0 H ASN A 100 8.470 16.737 -1.274 1.00 1.00 H new ATOM 0 HA ASN A 100 7.894 17.538 -3.934 1.00 1.00 H new ATOM 0 HB2 ASN A 100 9.459 18.670 -2.557 1.00 1.00 H new ATOM 0 HB3 ASN A 100 10.258 17.184 -2.082 1.00 1.00 H new ATOM 0 HD21 ASN A 100 12.768 18.575 -4.187 1.00 1.00 H new ATOM 0 HD22 ASN A 100 12.142 18.539 -2.535 1.00 1.00 H new ATOM 351 N HIS A 101 7.935 15.425 -5.228 1.00 1.00 N ATOM 352 CA HIS A 101 8.040 14.327 -6.207 1.00 1.00 C ATOM 353 C HIS A 101 7.875 14.860 -7.638 1.00 1.00 C ATOM 354 O HIS A 101 6.938 15.610 -7.899 1.00 1.00 O ATOM 355 CB HIS A 101 7.036 13.217 -5.832 1.00 1.00 C ATOM 356 CG HIS A 101 7.264 11.932 -6.592 1.00 1.00 C ATOM 357 ND1 HIS A 101 8.270 11.003 -6.361 1.00 1.00 N ATOM 358 CD2 HIS A 101 6.525 11.484 -7.655 1.00 1.00 C ATOM 359 CE1 HIS A 101 8.139 10.011 -7.263 1.00 1.00 C ATOM 360 NE2 HIS A 101 7.086 10.283 -8.064 1.00 1.00 N ATOM 0 H HIS A 101 7.116 16.013 -5.381 1.00 1.00 H new ATOM 0 HA HIS A 101 9.034 13.881 -6.177 1.00 1.00 H new ATOM 0 HB2 HIS A 101 7.107 13.017 -4.763 1.00 1.00 H new ATOM 0 HB3 HIS A 101 6.023 13.571 -6.024 1.00 1.00 H new ATOM 0 HD2 HIS A 101 5.667 11.974 -8.092 1.00 1.00 H new ATOM 0 HE1 HIS A 101 8.773 9.140 -7.334 1.00 1.00 H new ATOM 0 HE2 HIS A 101 6.759 9.704 -8.838 1.00 1.00 H new ATOM 369 N LYS A 102 8.744 14.444 -8.572 1.00 1.00 N ATOM 370 CA LYS A 102 8.892 15.009 -9.935 1.00 1.00 C ATOM 371 C LYS A 102 7.578 15.262 -10.690 1.00 1.00 C ATOM 372 O LYS A 102 7.162 16.409 -10.816 1.00 1.00 O ATOM 373 CB LYS A 102 9.887 14.139 -10.734 1.00 1.00 C ATOM 374 CG LYS A 102 10.499 14.897 -11.907 1.00 1.00 C ATOM 375 CD LYS A 102 11.571 15.882 -11.417 1.00 1.00 C ATOM 376 CE LYS A 102 12.365 16.294 -12.645 1.00 1.00 C ATOM 377 NZ LYS A 102 13.556 17.106 -12.284 1.00 1.00 N ATOM 0 H LYS A 102 9.391 13.675 -8.398 1.00 1.00 H new ATOM 0 HA LYS A 102 9.293 16.016 -9.819 1.00 1.00 H new ATOM 0 HB2 LYS A 102 10.681 13.796 -10.071 1.00 1.00 H new ATOM 0 HB3 LYS A 102 9.375 13.251 -11.104 1.00 1.00 H new ATOM 0 HG2 LYS A 102 10.941 14.192 -12.611 1.00 1.00 H new ATOM 0 HG3 LYS A 102 9.719 15.438 -12.444 1.00 1.00 H new ATOM 0 HD2 LYS A 102 11.114 16.749 -10.941 1.00 1.00 H new ATOM 0 HD3 LYS A 102 12.218 15.415 -10.674 1.00 1.00 H new ATOM 0 HE2 LYS A 102 12.683 15.404 -13.188 1.00 1.00 H new ATOM 0 HE3 LYS A 102 11.725 16.866 -13.317 1.00 1.00 H new ATOM 0 HZ1 LYS A 102 14.072 17.368 -13.148 1.00 1.00 H new ATOM 0 HZ2 LYS A 102 13.251 17.968 -11.788 1.00 1.00 H new ATOM 0 HZ3 LYS A 102 14.179 16.551 -11.663 1.00 1.00 H new ATOM 391 N THR A 103 6.875 14.209 -11.116 1.00 1.00 N ATOM 392 CA THR A 103 5.642 14.322 -11.929 1.00 1.00 C ATOM 393 C THR A 103 4.540 15.085 -11.193 1.00 1.00 C ATOM 394 O THR A 103 3.886 15.952 -11.770 1.00 1.00 O ATOM 395 CB THR A 103 5.133 12.936 -12.360 1.00 1.00 C ATOM 396 OG1 THR A 103 6.180 12.232 -12.996 1.00 1.00 O ATOM 397 CG2 THR A 103 3.960 13.063 -13.331 1.00 1.00 C ATOM 0 H THR A 103 7.139 13.246 -10.910 1.00 1.00 H new ATOM 0 HA THR A 103 5.903 14.891 -12.821 1.00 1.00 H new ATOM 0 HB THR A 103 4.798 12.400 -11.472 1.00 1.00 H new ATOM 0 HG1 THR A 103 5.860 11.347 -13.271 1.00 1.00 H new ATOM 0 HG21 THR A 103 3.618 12.069 -13.621 1.00 1.00 H new ATOM 0 HG22 THR A 103 3.144 13.601 -12.848 1.00 1.00 H new ATOM 0 HG23 THR A 103 4.280 13.610 -14.218 1.00 1.00 H new ATOM 405 N LEU A 104 4.392 14.813 -9.891 1.00 1.00 N ATOM 406 CA LEU A 104 3.423 15.482 -9.016 1.00 1.00 C ATOM 407 C LEU A 104 3.644 17.006 -8.982 1.00 1.00 C ATOM 408 O LEU A 104 2.683 17.771 -9.049 1.00 1.00 O ATOM 409 CB LEU A 104 3.523 14.819 -7.624 1.00 1.00 C ATOM 410 CG LEU A 104 2.482 15.265 -6.580 1.00 1.00 C ATOM 411 CD1 LEU A 104 1.058 14.958 -7.041 1.00 1.00 C ATOM 412 CD2 LEU A 104 2.723 14.528 -5.263 1.00 1.00 C ATOM 0 H LEU A 104 4.952 14.110 -9.408 1.00 1.00 H new ATOM 0 HA LEU A 104 2.409 15.360 -9.397 1.00 1.00 H new ATOM 0 HB2 LEU A 104 3.439 13.740 -7.752 1.00 1.00 H new ATOM 0 HB3 LEU A 104 4.517 15.016 -7.222 1.00 1.00 H new ATOM 0 HG LEU A 104 2.591 16.342 -6.450 1.00 1.00 H new ATOM 0 HD11 LEU A 104 0.350 15.286 -6.280 1.00 1.00 H new ATOM 0 HD12 LEU A 104 0.856 15.484 -7.974 1.00 1.00 H new ATOM 0 HD13 LEU A 104 0.950 13.885 -7.198 1.00 1.00 H new ATOM 0 HD21 LEU A 104 1.984 14.847 -4.527 1.00 1.00 H new ATOM 0 HD22 LEU A 104 2.633 13.454 -5.425 1.00 1.00 H new ATOM 0 HD23 LEU A 104 3.723 14.757 -4.896 1.00 1.00 H new ATOM 424 N LYS A 105 4.906 17.460 -8.963 1.00 1.00 N ATOM 425 CA LYS A 105 5.264 18.887 -9.032 1.00 1.00 C ATOM 426 C LYS A 105 4.983 19.507 -10.401 1.00 1.00 C ATOM 427 O LYS A 105 4.584 20.668 -10.453 1.00 1.00 O ATOM 428 CB LYS A 105 6.738 19.094 -8.632 1.00 1.00 C ATOM 429 CG LYS A 105 7.013 18.965 -7.119 1.00 1.00 C ATOM 430 CD LYS A 105 6.326 20.011 -6.218 1.00 1.00 C ATOM 431 CE LYS A 105 6.549 21.460 -6.689 1.00 1.00 C ATOM 432 NZ LYS A 105 6.005 22.448 -5.714 1.00 1.00 N ATOM 0 H LYS A 105 5.715 16.842 -8.899 1.00 1.00 H new ATOM 0 HA LYS A 105 4.623 19.406 -8.319 1.00 1.00 H new ATOM 0 HB2 LYS A 105 7.351 18.367 -9.164 1.00 1.00 H new ATOM 0 HB3 LYS A 105 7.056 20.082 -8.964 1.00 1.00 H new ATOM 0 HG2 LYS A 105 6.699 17.973 -6.796 1.00 1.00 H new ATOM 0 HG3 LYS A 105 8.089 19.026 -6.958 1.00 1.00 H new ATOM 0 HD2 LYS A 105 5.256 19.807 -6.187 1.00 1.00 H new ATOM 0 HD3 LYS A 105 6.700 19.905 -5.200 1.00 1.00 H new ATOM 0 HE2 LYS A 105 7.615 21.637 -6.829 1.00 1.00 H new ATOM 0 HE3 LYS A 105 6.072 21.605 -7.658 1.00 1.00 H new ATOM 0 HZ1 LYS A 105 6.174 23.412 -6.066 1.00 1.00 H new ATOM 0 HZ2 LYS A 105 4.983 22.296 -5.599 1.00 1.00 H new ATOM 0 HZ3 LYS A 105 6.478 22.327 -4.796 1.00 1.00 H new ATOM 446 N GLU A 106 5.101 18.763 -11.503 1.00 1.00 N ATOM 447 CA GLU A 106 4.754 19.288 -12.828 1.00 1.00 C ATOM 448 C GLU A 106 3.256 19.515 -12.955 1.00 1.00 C ATOM 449 O GLU A 106 2.805 20.545 -13.439 1.00 1.00 O ATOM 450 CB GLU A 106 5.169 18.353 -13.965 1.00 1.00 C ATOM 451 CG GLU A 106 6.587 17.834 -13.822 1.00 1.00 C ATOM 452 CD GLU A 106 7.091 17.224 -15.143 1.00 1.00 C ATOM 453 OE1 GLU A 106 6.880 16.010 -15.375 1.00 1.00 O ATOM 454 OE2 GLU A 106 7.713 17.953 -15.955 1.00 1.00 O ATOM 0 H GLU A 106 5.433 17.798 -11.506 1.00 1.00 H new ATOM 0 HA GLU A 106 5.301 20.227 -12.915 1.00 1.00 H new ATOM 0 HB2 GLU A 106 4.481 17.508 -14.002 1.00 1.00 H new ATOM 0 HB3 GLU A 106 5.076 18.881 -14.914 1.00 1.00 H new ATOM 0 HG2 GLU A 106 7.246 18.647 -13.519 1.00 1.00 H new ATOM 0 HG3 GLU A 106 6.625 17.083 -13.033 1.00 1.00 H new ATOM 461 N TRP A 107 2.471 18.559 -12.468 1.00 1.00 N ATOM 462 CA TRP A 107 1.009 18.675 -12.491 1.00 1.00 C ATOM 463 C TRP A 107 0.496 19.877 -11.677 1.00 1.00 C ATOM 464 O TRP A 107 -0.443 20.559 -12.097 1.00 1.00 O ATOM 465 CB TRP A 107 0.362 17.374 -12.014 1.00 1.00 C ATOM 466 CG TRP A 107 0.580 16.135 -12.829 1.00 1.00 C ATOM 467 CD1 TRP A 107 1.385 15.983 -13.911 1.00 1.00 C ATOM 468 CD2 TRP A 107 -0.024 14.825 -12.607 1.00 1.00 C ATOM 469 NE1 TRP A 107 1.327 14.675 -14.351 1.00 1.00 N ATOM 470 CE2 TRP A 107 0.523 13.909 -13.548 1.00 1.00 C ATOM 471 CE3 TRP A 107 -0.980 14.318 -11.701 1.00 1.00 C ATOM 472 CZ2 TRP A 107 0.209 12.551 -13.549 1.00 1.00 C ATOM 473 CZ3 TRP A 107 -1.355 12.961 -11.736 1.00 1.00 C ATOM 474 CH2 TRP A 107 -0.745 12.073 -12.639 1.00 1.00 C ATOM 0 H TRP A 107 2.818 17.695 -12.052 1.00 1.00 H new ATOM 0 HA TRP A 107 0.718 18.855 -13.526 1.00 1.00 H new ATOM 0 HB2 TRP A 107 0.719 17.175 -11.004 1.00 1.00 H new ATOM 0 HB3 TRP A 107 -0.713 17.542 -11.945 1.00 1.00 H new ATOM 0 HD1 TRP A 107 1.980 16.765 -14.359 1.00 1.00 H new ATOM 0 HE1 TRP A 107 1.821 14.323 -15.171 1.00 1.00 H new ATOM 0 HE3 TRP A 107 -1.429 14.978 -10.973 1.00 1.00 H new ATOM 0 HZ2 TRP A 107 0.693 11.877 -14.240 1.00 1.00 H new ATOM 0 HZ3 TRP A 107 -2.118 12.599 -11.063 1.00 1.00 H new ATOM 0 HH2 TRP A 107 -1.010 11.026 -12.632 1.00 1.00 H new ATOM 485 N LYS A 108 1.154 20.205 -10.555 1.00 1.00 N ATOM 486 CA LYS A 108 0.862 21.439 -9.798 1.00 1.00 C ATOM 487 C LYS A 108 1.213 22.709 -10.586 1.00 1.00 C ATOM 488 O LYS A 108 0.485 23.694 -10.498 1.00 1.00 O ATOM 489 CB LYS A 108 1.636 21.461 -8.479 1.00 1.00 C ATOM 490 CG LYS A 108 1.085 20.423 -7.510 1.00 1.00 C ATOM 491 CD LYS A 108 1.755 20.615 -6.152 1.00 1.00 C ATOM 492 CE LYS A 108 1.265 19.523 -5.205 1.00 1.00 C ATOM 493 NZ LYS A 108 1.743 19.794 -3.834 1.00 1.00 N ATOM 0 H LYS A 108 1.894 19.633 -10.148 1.00 1.00 H new ATOM 0 HA LYS A 108 -0.212 21.432 -9.610 1.00 1.00 H new ATOM 0 HB2 LYS A 108 2.691 21.264 -8.668 1.00 1.00 H new ATOM 0 HB3 LYS A 108 1.572 22.453 -8.031 1.00 1.00 H new ATOM 0 HG2 LYS A 108 0.004 20.530 -7.416 1.00 1.00 H new ATOM 0 HG3 LYS A 108 1.274 19.418 -7.886 1.00 1.00 H new ATOM 0 HD2 LYS A 108 2.839 20.567 -6.255 1.00 1.00 H new ATOM 0 HD3 LYS A 108 1.517 21.599 -5.749 1.00 1.00 H new ATOM 0 HE2 LYS A 108 0.176 19.480 -5.218 1.00 1.00 H new ATOM 0 HE3 LYS A 108 1.626 18.551 -5.540 1.00 1.00 H new ATOM 0 HZ1 LYS A 108 1.406 19.046 -3.195 1.00 1.00 H new ATOM 0 HZ2 LYS A 108 2.783 19.813 -3.826 1.00 1.00 H new ATOM 0 HZ3 LYS A 108 1.378 20.714 -3.514 1.00 1.00 H new ATOM 507 N ALA A 109 2.297 22.682 -11.365 1.00 1.00 N ATOM 508 CA ALA A 109 2.692 23.800 -12.216 1.00 1.00 C ATOM 509 C ALA A 109 1.670 24.018 -13.339 1.00 1.00 C ATOM 510 O ALA A 109 1.215 25.136 -13.597 1.00 1.00 O ATOM 511 CB ALA A 109 4.068 23.497 -12.829 1.00 1.00 C ATOM 0 H ALA A 109 2.925 21.880 -11.421 1.00 1.00 H new ATOM 0 HA ALA A 109 2.738 24.706 -11.611 1.00 1.00 H new ATOM 0 HB1 ALA A 109 4.373 24.327 -13.467 1.00 1.00 H new ATOM 0 HB2 ALA A 109 4.800 23.364 -12.032 1.00 1.00 H new ATOM 0 HB3 ALA A 109 4.009 22.585 -13.423 1.00 1.00 H new ATOM 517 N LYS A 110 1.322 22.910 -14.007 1.00 1.00 N ATOM 518 CA LYS A 110 0.550 22.870 -15.233 1.00 1.00 C ATOM 519 C LYS A 110 -0.955 23.115 -15.045 1.00 1.00 C ATOM 520 O LYS A 110 -1.575 23.723 -15.920 1.00 1.00 O ATOM 521 CB LYS A 110 0.814 21.533 -15.944 1.00 1.00 C ATOM 522 CG LYS A 110 2.202 21.503 -16.617 1.00 1.00 C ATOM 523 CD LYS A 110 2.511 20.163 -17.303 1.00 1.00 C ATOM 524 CE LYS A 110 1.727 19.963 -18.613 1.00 1.00 C ATOM 525 NZ LYS A 110 2.295 20.746 -19.751 1.00 1.00 N ATOM 0 H LYS A 110 1.589 21.980 -13.683 1.00 1.00 H new ATOM 0 HA LYS A 110 0.886 23.703 -15.850 1.00 1.00 H new ATOM 0 HB2 LYS A 110 0.742 20.718 -15.223 1.00 1.00 H new ATOM 0 HB3 LYS A 110 0.043 21.363 -16.695 1.00 1.00 H new ATOM 0 HG2 LYS A 110 2.259 22.303 -17.355 1.00 1.00 H new ATOM 0 HG3 LYS A 110 2.967 21.705 -15.867 1.00 1.00 H new ATOM 0 HD2 LYS A 110 3.579 20.106 -17.513 1.00 1.00 H new ATOM 0 HD3 LYS A 110 2.277 19.348 -16.618 1.00 1.00 H new ATOM 0 HE2 LYS A 110 1.724 18.904 -18.872 1.00 1.00 H new ATOM 0 HE3 LYS A 110 0.689 20.256 -18.458 1.00 1.00 H new ATOM 0 HZ1 LYS A 110 1.730 20.575 -20.607 1.00 1.00 H new ATOM 0 HZ2 LYS A 110 2.274 21.760 -19.520 1.00 1.00 H new ATOM 0 HZ3 LYS A 110 3.277 20.450 -19.920 1.00 1.00 H new ATOM 539 N TRP A 111 -1.529 22.688 -13.909 1.00 1.00 N ATOM 540 CA TRP A 111 -2.977 22.779 -13.621 1.00 1.00 C ATOM 541 C TRP A 111 -3.304 23.294 -12.204 1.00 1.00 C ATOM 542 O TRP A 111 -4.088 24.239 -12.084 1.00 1.00 O ATOM 543 CB TRP A 111 -3.650 21.423 -13.890 1.00 1.00 C ATOM 544 CG TRP A 111 -3.498 20.908 -15.293 1.00 1.00 C ATOM 545 CD1 TRP A 111 -4.228 21.296 -16.364 1.00 1.00 C ATOM 546 CD2 TRP A 111 -2.517 19.961 -15.814 1.00 1.00 C ATOM 547 NE1 TRP A 111 -3.758 20.666 -17.504 1.00 1.00 N ATOM 548 CE2 TRP A 111 -2.689 19.842 -17.224 1.00 1.00 C ATOM 549 CE3 TRP A 111 -1.480 19.211 -15.228 1.00 1.00 C ATOM 550 CZ2 TRP A 111 -1.869 19.018 -18.013 1.00 1.00 C ATOM 551 CZ3 TRP A 111 -0.621 18.418 -16.017 1.00 1.00 C ATOM 552 CH2 TRP A 111 -0.829 18.297 -17.401 1.00 1.00 C ATOM 0 H TRP A 111 -0.996 22.263 -13.151 1.00 1.00 H new ATOM 0 HA TRP A 111 -3.383 23.531 -14.298 1.00 1.00 H new ATOM 0 HB2 TRP A 111 -3.237 20.686 -13.201 1.00 1.00 H new ATOM 0 HB3 TRP A 111 -4.713 21.510 -13.664 1.00 1.00 H new ATOM 0 HD1 TRP A 111 -5.053 21.992 -16.334 1.00 1.00 H new ATOM 0 HE1 TRP A 111 -4.154 20.796 -18.435 1.00 1.00 H new ATOM 0 HE3 TRP A 111 -1.340 19.243 -14.158 1.00 1.00 H new ATOM 0 HZ2 TRP A 111 -2.036 18.939 -19.077 1.00 1.00 H new ATOM 0 HZ3 TRP A 111 0.204 17.899 -15.553 1.00 1.00 H new ATOM 0 HH2 TRP A 111 -0.193 17.654 -17.991 1.00 1.00 H new ATOM 563 N GLY A 112 -2.703 22.731 -11.146 1.00 1.00 N ATOM 564 CA GLY A 112 -2.772 23.278 -9.776 1.00 1.00 C ATOM 565 C GLY A 112 -2.875 22.235 -8.653 1.00 1.00 C ATOM 566 O GLY A 112 -3.414 21.154 -8.874 1.00 1.00 O ATOM 0 H GLY A 112 -2.150 21.876 -11.214 1.00 1.00 H new ATOM 0 HA2 GLY A 112 -1.886 23.888 -9.602 1.00 1.00 H new ATOM 0 HA3 GLY A 112 -3.634 23.942 -9.712 1.00 1.00 H new ATOM 570 N PRO A 113 -2.425 22.541 -7.420 1.00 1.00 N ATOM 571 CA PRO A 113 -2.460 21.598 -6.291 1.00 1.00 C ATOM 572 C PRO A 113 -3.871 21.159 -5.880 1.00 1.00 C ATOM 573 O PRO A 113 -4.073 20.008 -5.500 1.00 1.00 O ATOM 574 CB PRO A 113 -1.720 22.294 -5.142 1.00 1.00 C ATOM 575 CG PRO A 113 -1.756 23.777 -5.502 1.00 1.00 C ATOM 576 CD PRO A 113 -1.783 23.788 -7.026 1.00 1.00 C ATOM 0 HA PRO A 113 -1.981 20.662 -6.580 1.00 1.00 H new ATOM 0 HB2 PRO A 113 -2.208 22.106 -4.185 1.00 1.00 H new ATOM 0 HB3 PRO A 113 -0.696 21.932 -5.054 1.00 1.00 H new ATOM 0 HG2 PRO A 113 -2.635 24.268 -5.084 1.00 1.00 H new ATOM 0 HG3 PRO A 113 -0.883 24.303 -5.115 1.00 1.00 H new ATOM 0 HD2 PRO A 113 -2.337 24.649 -7.401 1.00 1.00 H new ATOM 0 HD3 PRO A 113 -0.775 23.855 -7.435 1.00 1.00 H new ATOM 584 N GLU A 114 -4.865 22.045 -6.011 1.00 1.00 N ATOM 585 CA GLU A 114 -6.269 21.743 -5.703 1.00 1.00 C ATOM 586 C GLU A 114 -6.811 20.658 -6.636 1.00 1.00 C ATOM 587 O GLU A 114 -7.415 19.675 -6.209 1.00 1.00 O ATOM 588 CB GLU A 114 -7.132 22.994 -5.895 1.00 1.00 C ATOM 589 CG GLU A 114 -6.552 24.258 -5.256 1.00 1.00 C ATOM 590 CD GLU A 114 -7.570 25.415 -5.286 1.00 1.00 C ATOM 591 OE1 GLU A 114 -7.599 26.179 -6.283 1.00 1.00 O ATOM 592 OE2 GLU A 114 -8.344 25.573 -4.312 1.00 1.00 O ATOM 0 H GLU A 114 -4.717 23.000 -6.337 1.00 1.00 H new ATOM 0 HA GLU A 114 -6.311 21.400 -4.669 1.00 1.00 H new ATOM 0 HB2 GLU A 114 -7.267 23.169 -6.962 1.00 1.00 H new ATOM 0 HB3 GLU A 114 -8.120 22.808 -5.475 1.00 1.00 H new ATOM 0 HG2 GLU A 114 -6.265 24.049 -4.225 1.00 1.00 H new ATOM 0 HG3 GLU A 114 -5.646 24.553 -5.785 1.00 1.00 H new ATOM 599 N ALA A 115 -6.526 20.847 -7.925 1.00 1.00 N ATOM 600 CA ALA A 115 -6.855 19.926 -9.000 1.00 1.00 C ATOM 601 C ALA A 115 -6.225 18.559 -8.735 1.00 1.00 C ATOM 602 O ALA A 115 -6.897 17.533 -8.666 1.00 1.00 O ATOM 603 CB ALA A 115 -6.330 20.506 -10.318 1.00 1.00 C ATOM 0 H ALA A 115 -6.040 21.681 -8.256 1.00 1.00 H new ATOM 0 HA ALA A 115 -7.936 19.796 -9.059 1.00 1.00 H new ATOM 0 HB1 ALA A 115 -6.569 19.826 -11.136 1.00 1.00 H new ATOM 0 HB2 ALA A 115 -6.798 21.473 -10.502 1.00 1.00 H new ATOM 0 HB3 ALA A 115 -5.249 20.632 -10.255 1.00 1.00 H new ATOM 609 N VAL A 116 -4.914 18.594 -8.506 1.00 1.00 N ATOM 610 CA VAL A 116 -4.058 17.441 -8.301 1.00 1.00 C ATOM 611 C VAL A 116 -4.533 16.582 -7.127 1.00 1.00 C ATOM 612 O VAL A 116 -4.708 15.375 -7.278 1.00 1.00 O ATOM 613 CB VAL A 116 -2.616 17.944 -8.145 1.00 1.00 C ATOM 614 CG1 VAL A 116 -1.628 16.938 -7.561 1.00 1.00 C ATOM 615 CG2 VAL A 116 -2.111 18.384 -9.527 1.00 1.00 C ATOM 0 H VAL A 116 -4.400 19.474 -8.457 1.00 1.00 H new ATOM 0 HA VAL A 116 -4.104 16.776 -9.163 1.00 1.00 H new ATOM 0 HB VAL A 116 -2.659 18.760 -7.424 1.00 1.00 H new ATOM 0 HG11 VAL A 116 -0.641 17.395 -7.494 1.00 1.00 H new ATOM 0 HG12 VAL A 116 -1.958 16.639 -6.566 1.00 1.00 H new ATOM 0 HG13 VAL A 116 -1.579 16.060 -8.205 1.00 1.00 H new ATOM 0 HG21 VAL A 116 -1.086 18.746 -9.442 1.00 1.00 H new ATOM 0 HG22 VAL A 116 -2.141 17.537 -10.212 1.00 1.00 H new ATOM 0 HG23 VAL A 116 -2.747 19.182 -9.910 1.00 1.00 H new ATOM 625 N GLU A 117 -4.825 17.197 -5.978 1.00 1.00 N ATOM 626 CA GLU A 117 -5.387 16.493 -4.819 1.00 1.00 C ATOM 627 C GLU A 117 -6.809 15.972 -5.078 1.00 1.00 C ATOM 628 O GLU A 117 -7.165 14.889 -4.611 1.00 1.00 O ATOM 629 CB GLU A 117 -5.429 17.446 -3.615 1.00 1.00 C ATOM 630 CG GLU A 117 -4.065 17.644 -2.951 1.00 1.00 C ATOM 631 CD GLU A 117 -3.821 16.521 -1.910 1.00 1.00 C ATOM 632 OE1 GLU A 117 -3.418 15.394 -2.282 1.00 1.00 O ATOM 633 OE2 GLU A 117 -4.135 16.710 -0.712 1.00 1.00 O ATOM 0 H GLU A 117 -4.679 18.195 -5.824 1.00 1.00 H new ATOM 0 HA GLU A 117 -4.744 15.635 -4.622 1.00 1.00 H new ATOM 0 HB2 GLU A 117 -5.811 18.414 -3.940 1.00 1.00 H new ATOM 0 HB3 GLU A 117 -6.131 17.057 -2.877 1.00 1.00 H new ATOM 0 HG2 GLU A 117 -3.278 17.631 -3.705 1.00 1.00 H new ATOM 0 HG3 GLU A 117 -4.025 18.619 -2.465 1.00 1.00 H new ATOM 640 N SER A 118 -7.625 16.716 -5.836 1.00 1.00 N ATOM 641 CA SER A 118 -8.999 16.316 -6.173 1.00 1.00 C ATOM 642 C SER A 118 -9.034 15.062 -7.060 1.00 1.00 C ATOM 643 O SER A 118 -9.910 14.206 -6.909 1.00 1.00 O ATOM 644 CB SER A 118 -9.743 17.472 -6.855 1.00 1.00 C ATOM 645 OG SER A 118 -11.119 17.159 -7.016 1.00 1.00 O ATOM 0 H SER A 118 -7.351 17.614 -6.234 1.00 1.00 H new ATOM 0 HA SER A 118 -9.503 16.069 -5.238 1.00 1.00 H new ATOM 0 HB2 SER A 118 -9.639 18.379 -6.260 1.00 1.00 H new ATOM 0 HB3 SER A 118 -9.295 17.676 -7.828 1.00 1.00 H new ATOM 0 HG SER A 118 -11.576 17.909 -7.451 1.00 1.00 H new ATOM 651 N TRP A 119 -8.036 14.904 -7.934 1.00 1.00 N ATOM 652 CA TRP A 119 -7.857 13.713 -8.767 1.00 1.00 C ATOM 653 C TRP A 119 -7.368 12.473 -7.992 1.00 1.00 C ATOM 654 O TRP A 119 -7.325 11.382 -8.565 1.00 1.00 O ATOM 655 CB TRP A 119 -6.848 13.992 -9.894 1.00 1.00 C ATOM 656 CG TRP A 119 -7.025 15.191 -10.782 1.00 1.00 C ATOM 657 CD1 TRP A 119 -8.179 15.847 -11.050 1.00 1.00 C ATOM 658 CD2 TRP A 119 -5.992 15.885 -11.553 1.00 1.00 C ATOM 659 NE1 TRP A 119 -7.924 16.915 -11.893 1.00 1.00 N ATOM 660 CE2 TRP A 119 -6.591 16.987 -12.232 1.00 1.00 C ATOM 661 CE3 TRP A 119 -4.606 15.683 -11.756 1.00 1.00 C ATOM 662 CZ2 TRP A 119 -5.851 17.864 -13.042 1.00 1.00 C ATOM 663 CZ3 TRP A 119 -3.858 16.546 -12.584 1.00 1.00 C ATOM 664 CH2 TRP A 119 -4.476 17.638 -13.216 1.00 1.00 C ATOM 0 H TRP A 119 -7.318 15.613 -8.085 1.00 1.00 H new ATOM 0 HA TRP A 119 -8.848 13.491 -9.162 1.00 1.00 H new ATOM 0 HB2 TRP A 119 -5.863 14.072 -9.434 1.00 1.00 H new ATOM 0 HB3 TRP A 119 -6.829 13.112 -10.537 1.00 1.00 H new ATOM 0 HD1 TRP A 119 -9.151 15.578 -10.664 1.00 1.00 H new ATOM 0 HE1 TRP A 119 -8.635 17.568 -12.222 1.00 1.00 H new ATOM 0 HE3 TRP A 119 -4.113 14.855 -11.269 1.00 1.00 H new ATOM 0 HZ2 TRP A 119 -6.333 18.701 -13.525 1.00 1.00 H new ATOM 0 HZ3 TRP A 119 -2.804 16.366 -12.733 1.00 1.00 H new ATOM 0 HH2 TRP A 119 -3.894 18.304 -13.836 1.00 1.00 H new ATOM 675 N ALA A 120 -6.939 12.608 -6.729 1.00 1.00 N ATOM 676 CA ALA A 120 -6.313 11.532 -5.986 1.00 1.00 C ATOM 677 C ALA A 120 -7.263 10.392 -5.573 1.00 1.00 C ATOM 678 O ALA A 120 -8.496 10.468 -5.601 1.00 1.00 O ATOM 679 CB ALA A 120 -5.565 12.082 -4.763 1.00 1.00 C ATOM 0 H ALA A 120 -7.022 13.477 -6.201 1.00 1.00 H new ATOM 0 HA ALA A 120 -5.606 11.078 -6.681 1.00 1.00 H new ATOM 0 HB1 ALA A 120 -5.102 11.259 -4.219 1.00 1.00 H new ATOM 0 HB2 ALA A 120 -4.794 12.779 -5.091 1.00 1.00 H new ATOM 0 HB3 ALA A 120 -6.267 12.600 -4.109 1.00 1.00 H new ATOM 685 N THR A 121 -6.595 9.350 -5.107 1.00 1.00 N ATOM 686 CA THR A 121 -7.078 8.036 -4.668 1.00 1.00 C ATOM 687 C THR A 121 -6.224 7.600 -3.486 1.00 1.00 C ATOM 688 O THR A 121 -5.020 7.818 -3.500 1.00 1.00 O ATOM 689 CB THR A 121 -6.883 7.031 -5.810 1.00 1.00 C ATOM 690 OG1 THR A 121 -7.556 7.438 -6.987 1.00 1.00 O ATOM 691 CG2 THR A 121 -7.412 5.656 -5.416 1.00 1.00 C ATOM 0 H THR A 121 -5.581 9.404 -5.014 1.00 1.00 H new ATOM 0 HA THR A 121 -8.131 8.084 -4.391 1.00 1.00 H new ATOM 0 HB THR A 121 -5.811 6.985 -6.004 1.00 1.00 H new ATOM 0 HG1 THR A 121 -7.409 6.775 -7.694 1.00 1.00 H new ATOM 0 HG21 THR A 121 -7.263 4.959 -6.241 1.00 1.00 H new ATOM 0 HG22 THR A 121 -6.876 5.298 -4.537 1.00 1.00 H new ATOM 0 HG23 THR A 121 -8.476 5.727 -5.188 1.00 1.00 H new ATOM 699 N LEU A 122 -6.808 6.952 -2.483 1.00 1.00 N ATOM 700 CA LEU A 122 -6.124 6.570 -1.242 1.00 1.00 C ATOM 701 C LEU A 122 -5.881 5.055 -1.234 1.00 1.00 C ATOM 702 O LEU A 122 -6.814 4.261 -1.364 1.00 1.00 O ATOM 703 CB LEU A 122 -6.957 7.076 -0.050 1.00 1.00 C ATOM 704 CG LEU A 122 -6.147 7.294 1.244 1.00 1.00 C ATOM 705 CD1 LEU A 122 -7.058 7.899 2.309 1.00 1.00 C ATOM 706 CD2 LEU A 122 -5.536 6.015 1.817 1.00 1.00 C ATOM 0 H LEU A 122 -7.788 6.670 -2.506 1.00 1.00 H new ATOM 0 HA LEU A 122 -5.140 7.032 -1.165 1.00 1.00 H new ATOM 0 HB2 LEU A 122 -7.434 8.015 -0.328 1.00 1.00 H new ATOM 0 HB3 LEU A 122 -7.754 6.360 0.151 1.00 1.00 H new ATOM 0 HG LEU A 122 -5.324 7.957 0.978 1.00 1.00 H new ATOM 0 HD11 LEU A 122 -6.491 8.056 3.227 1.00 1.00 H new ATOM 0 HD12 LEU A 122 -7.447 8.854 1.955 1.00 1.00 H new ATOM 0 HD13 LEU A 122 -7.888 7.220 2.507 1.00 1.00 H new ATOM 0 HD21 LEU A 122 -4.982 6.252 2.726 1.00 1.00 H new ATOM 0 HD22 LEU A 122 -6.330 5.305 2.050 1.00 1.00 H new ATOM 0 HD23 LEU A 122 -4.860 5.575 1.084 1.00 1.00 H new ATOM 718 N LEU A 123 -4.610 4.676 -1.092 1.00 1.00 N ATOM 719 CA LEU A 123 -4.095 3.314 -1.195 1.00 1.00 C ATOM 720 C LEU A 123 -3.404 2.889 0.111 1.00 1.00 C ATOM 721 O LEU A 123 -2.502 3.559 0.617 1.00 1.00 O ATOM 722 CB LEU A 123 -3.136 3.244 -2.400 1.00 1.00 C ATOM 723 CG LEU A 123 -3.771 3.597 -3.754 1.00 1.00 C ATOM 724 CD1 LEU A 123 -2.704 3.438 -4.833 1.00 1.00 C ATOM 725 CD2 LEU A 123 -4.949 2.690 -4.115 1.00 1.00 C ATOM 0 H LEU A 123 -3.872 5.351 -0.891 1.00 1.00 H new ATOM 0 HA LEU A 123 -4.917 2.615 -1.353 1.00 1.00 H new ATOM 0 HB2 LEU A 123 -2.300 3.920 -2.220 1.00 1.00 H new ATOM 0 HB3 LEU A 123 -2.724 2.237 -2.460 1.00 1.00 H new ATOM 0 HG LEU A 123 -4.148 4.617 -3.686 1.00 1.00 H new ATOM 0 HD11 LEU A 123 -3.131 3.683 -5.806 1.00 1.00 H new ATOM 0 HD12 LEU A 123 -1.871 4.109 -4.623 1.00 1.00 H new ATOM 0 HD13 LEU A 123 -2.347 2.408 -4.843 1.00 1.00 H new ATOM 0 HD21 LEU A 123 -5.355 2.989 -5.081 1.00 1.00 H new ATOM 0 HD22 LEU A 123 -4.609 1.656 -4.168 1.00 1.00 H new ATOM 0 HD23 LEU A 123 -5.723 2.779 -3.353 1.00 1.00 H new