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 K(o=0,f=-1.7) USER MOD Set 1.2: A 121 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 87 ASN : amide:sc= 2.04 K(o=2.3,f=-8.3!) USER MOD Set 2.2: A 90 THR OG1 : rot 167:sc= 0.254 USER MOD Single : A 81 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 83 LYS NZ :NH3+ 166:sc= 0.437 (180deg=-0.132!) USER MOD Single : A 85 TYR OH : rot 3:sc= 0.088 USER MOD Single : A 86 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 89 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 96 THR OG1 : rot 180:sc= 0.188 USER MOD Single : A 97 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0417) USER MOD Single : A 100 ASN : amide:sc= -0.148 K(o=-0.15,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 86:sc= 1.27 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 79 -0.916 6.949 9.528 1.00 1.00 N ATOM 2 CA ALA A 79 0.142 6.198 8.796 1.00 1.00 C ATOM 3 C ALA A 79 0.528 6.909 7.500 1.00 1.00 C ATOM 4 O ALA A 79 -0.261 7.671 6.953 1.00 1.00 O ATOM 5 CB ALA A 79 -0.353 4.766 8.515 1.00 1.00 C ATOM 0 HA ALA A 79 1.037 6.152 9.416 1.00 1.00 H new ATOM 0 HB1 ALA A 79 0.418 4.213 7.979 1.00 1.00 H new ATOM 0 HB2 ALA A 79 -0.570 4.265 9.458 1.00 1.00 H new ATOM 0 HB3 ALA A 79 -1.258 4.806 7.909 1.00 1.00 H new ATOM 11 N ARG A 80 1.730 6.642 6.975 1.00 1.00 N ATOM 12 CA ARG A 80 2.265 7.139 5.681 1.00 1.00 C ATOM 13 C ARG A 80 1.540 6.536 4.454 1.00 1.00 C ATOM 14 O ARG A 80 2.146 5.906 3.594 1.00 1.00 O ATOM 15 CB ARG A 80 3.800 6.941 5.659 1.00 1.00 C ATOM 16 CG ARG A 80 4.483 7.840 6.706 1.00 1.00 C ATOM 17 CD ARG A 80 4.606 9.301 6.254 1.00 1.00 C ATOM 18 NE ARG A 80 4.472 10.234 7.394 1.00 1.00 N ATOM 19 CZ ARG A 80 3.409 10.948 7.712 1.00 1.00 C ATOM 20 NH1 ARG A 80 2.354 10.987 6.953 1.00 1.00 N ATOM 21 NH2 ARG A 80 3.389 11.678 8.782 1.00 1.00 N ATOM 0 H ARG A 80 2.398 6.043 7.459 1.00 1.00 H new ATOM 0 HA ARG A 80 2.061 8.207 5.601 1.00 1.00 H new ATOM 0 HB2 ARG A 80 4.039 5.896 5.859 1.00 1.00 H new ATOM 0 HB3 ARG A 80 4.187 7.173 4.667 1.00 1.00 H new ATOM 0 HG2 ARG A 80 3.916 7.800 7.636 1.00 1.00 H new ATOM 0 HG3 ARG A 80 5.477 7.447 6.921 1.00 1.00 H new ATOM 0 HD2 ARG A 80 5.570 9.453 5.769 1.00 1.00 H new ATOM 0 HD3 ARG A 80 3.838 9.519 5.512 1.00 1.00 H new ATOM 0 HE ARG A 80 5.288 10.336 7.998 1.00 1.00 H new ATOM 0 HH11 ARG A 80 2.332 10.455 6.083 1.00 1.00 H new ATOM 0 HH12 ARG A 80 1.548 11.549 7.228 1.00 1.00 H new ATOM 0 HH21 ARG A 80 4.204 11.707 9.395 1.00 1.00 H new ATOM 0 HH22 ARG A 80 2.558 12.223 9.012 1.00 1.00 H new ATOM 35 N LYS A 81 0.215 6.709 4.406 1.00 1.00 N ATOM 36 CA LYS A 81 -0.720 6.293 3.357 1.00 1.00 C ATOM 37 C LYS A 81 -0.310 6.879 2.013 1.00 1.00 C ATOM 38 O LYS A 81 -0.086 8.079 1.853 1.00 1.00 O ATOM 39 CB LYS A 81 -2.133 6.785 3.726 1.00 1.00 C ATOM 40 CG LYS A 81 -2.778 6.006 4.886 1.00 1.00 C ATOM 41 CD LYS A 81 -3.828 6.851 5.625 1.00 1.00 C ATOM 42 CE LYS A 81 -4.598 5.978 6.631 1.00 1.00 C ATOM 43 NZ LYS A 81 -5.372 6.798 7.604 1.00 1.00 N ATOM 0 H LYS A 81 -0.272 7.185 5.166 1.00 1.00 H new ATOM 0 HA LYS A 81 -0.709 5.206 3.277 1.00 1.00 H new ATOM 0 HB2 LYS A 81 -2.082 7.840 3.993 1.00 1.00 H new ATOM 0 HB3 LYS A 81 -2.775 6.709 2.848 1.00 1.00 H new ATOM 0 HG2 LYS A 81 -3.246 5.100 4.500 1.00 1.00 H new ATOM 0 HG3 LYS A 81 -2.005 5.692 5.587 1.00 1.00 H new ATOM 0 HD2 LYS A 81 -3.341 7.676 6.146 1.00 1.00 H new ATOM 0 HD3 LYS A 81 -4.521 7.291 4.908 1.00 1.00 H new ATOM 0 HE2 LYS A 81 -5.277 5.318 6.092 1.00 1.00 H new ATOM 0 HE3 LYS A 81 -3.896 5.342 7.170 1.00 1.00 H new ATOM 0 HZ1 LYS A 81 -5.876 6.171 8.263 1.00 1.00 H new ATOM 0 HZ2 LYS A 81 -4.722 7.410 8.137 1.00 1.00 H new ATOM 0 HZ3 LYS A 81 -6.060 7.386 7.092 1.00 1.00 H new ATOM 57 N VAL A 82 -0.238 5.980 1.046 1.00 1.00 N ATOM 58 CA VAL A 82 -0.010 6.287 -0.364 1.00 1.00 C ATOM 59 C VAL A 82 -1.252 6.920 -0.988 1.00 1.00 C ATOM 60 O VAL A 82 -2.364 6.401 -0.866 1.00 1.00 O ATOM 61 CB VAL A 82 0.335 5.009 -1.156 1.00 1.00 C ATOM 62 CG1 VAL A 82 0.478 5.275 -2.663 1.00 1.00 C ATOM 63 CG2 VAL A 82 1.614 4.371 -0.618 1.00 1.00 C ATOM 0 H VAL A 82 -0.340 4.981 1.223 1.00 1.00 H new ATOM 0 HA VAL A 82 0.825 6.986 -0.412 1.00 1.00 H new ATOM 0 HB VAL A 82 -0.499 4.320 -1.021 1.00 1.00 H new ATOM 0 HG11 VAL A 82 0.721 4.344 -3.175 1.00 1.00 H new ATOM 0 HG12 VAL A 82 -0.460 5.670 -3.053 1.00 1.00 H new ATOM 0 HG13 VAL A 82 1.275 6.000 -2.831 1.00 1.00 H new ATOM 0 HG21 VAL A 82 1.840 3.471 -1.190 1.00 1.00 H new ATOM 0 HG22 VAL A 82 2.439 5.077 -0.711 1.00 1.00 H new ATOM 0 HG23 VAL A 82 1.477 4.109 0.431 1.00 1.00 H new ATOM 73 N LYS A 83 -1.054 8.017 -1.711 1.00 1.00 N ATOM 74 CA LYS A 83 -2.041 8.623 -2.587 1.00 1.00 C ATOM 75 C LYS A 83 -1.608 8.317 -4.006 1.00 1.00 C ATOM 76 O LYS A 83 -0.474 8.602 -4.403 1.00 1.00 O ATOM 77 CB LYS A 83 -2.151 10.147 -2.412 1.00 1.00 C ATOM 78 CG LYS A 83 -3.325 10.542 -1.511 1.00 1.00 C ATOM 79 CD LYS A 83 -3.304 12.064 -1.322 1.00 1.00 C ATOM 80 CE LYS A 83 -4.589 12.588 -0.686 1.00 1.00 C ATOM 81 NZ LYS A 83 -4.368 13.917 -0.075 1.00 1.00 N ATOM 0 H LYS A 83 -0.169 8.524 -1.700 1.00 1.00 H new ATOM 0 HA LYS A 83 -3.023 8.215 -2.346 1.00 1.00 H new ATOM 0 HB2 LYS A 83 -1.224 10.530 -1.986 1.00 1.00 H new ATOM 0 HB3 LYS A 83 -2.271 10.616 -3.389 1.00 1.00 H new ATOM 0 HG2 LYS A 83 -4.268 10.229 -1.959 1.00 1.00 H new ATOM 0 HG3 LYS A 83 -3.248 10.040 -0.547 1.00 1.00 H new ATOM 0 HD2 LYS A 83 -2.454 12.338 -0.697 1.00 1.00 H new ATOM 0 HD3 LYS A 83 -3.157 12.546 -2.289 1.00 1.00 H new ATOM 0 HE2 LYS A 83 -5.373 12.655 -1.441 1.00 1.00 H new ATOM 0 HE3 LYS A 83 -4.937 11.887 0.073 1.00 1.00 H new ATOM 0 HZ1 LYS A 83 -5.285 14.358 0.138 1.00 1.00 H new ATOM 0 HZ2 LYS A 83 -3.823 13.809 0.804 1.00 1.00 H new ATOM 0 HZ3 LYS A 83 -3.840 14.520 -0.737 1.00 1.00 H new ATOM 95 N GLN A 84 -2.481 7.665 -4.756 1.00 1.00 N ATOM 96 CA GLN A 84 -2.308 7.544 -6.185 1.00 1.00 C ATOM 97 C GLN A 84 -2.896 8.840 -6.731 1.00 1.00 C ATOM 98 O GLN A 84 -3.907 9.333 -6.228 1.00 1.00 O ATOM 99 CB GLN A 84 -2.991 6.281 -6.746 1.00 1.00 C ATOM 100 CG GLN A 84 -3.706 6.462 -8.092 1.00 1.00 C ATOM 101 CD GLN A 84 -4.326 5.155 -8.576 1.00 1.00 C ATOM 102 OE1 GLN A 84 -5.525 4.943 -8.481 1.00 1.00 O ATOM 103 NE2 GLN A 84 -3.546 4.225 -9.093 1.00 1.00 N ATOM 0 H GLN A 84 -3.319 7.211 -4.392 1.00 1.00 H new ATOM 0 HA GLN A 84 -1.266 7.418 -6.478 1.00 1.00 H new ATOM 0 HB2 GLN A 84 -2.239 5.500 -6.856 1.00 1.00 H new ATOM 0 HB3 GLN A 84 -3.716 5.925 -6.014 1.00 1.00 H new ATOM 0 HG2 GLN A 84 -4.483 7.220 -7.993 1.00 1.00 H new ATOM 0 HG3 GLN A 84 -2.997 6.827 -8.835 1.00 1.00 H new ATOM 0 HE21 GLN A 84 -2.543 4.390 -9.178 1.00 1.00 H new ATOM 0 HE22 GLN A 84 -3.946 3.341 -9.408 1.00 1.00 H new ATOM 112 N TYR A 85 -2.301 9.349 -7.792 1.00 1.00 N ATOM 113 CA TYR A 85 -2.793 10.508 -8.524 1.00 1.00 C ATOM 114 C TYR A 85 -2.869 10.128 -10.000 1.00 1.00 C ATOM 115 O TYR A 85 -1.984 9.436 -10.498 1.00 1.00 O ATOM 116 CB TYR A 85 -1.846 11.696 -8.295 1.00 1.00 C ATOM 117 CG TYR A 85 -1.616 12.106 -6.852 1.00 1.00 C ATOM 118 CD1 TYR A 85 -2.505 13.010 -6.247 1.00 1.00 C ATOM 119 CD2 TYR A 85 -0.489 11.643 -6.141 1.00 1.00 C ATOM 120 CE1 TYR A 85 -2.262 13.493 -4.949 1.00 1.00 C ATOM 121 CE2 TYR A 85 -0.242 12.118 -4.839 1.00 1.00 C ATOM 122 CZ TYR A 85 -1.116 13.062 -4.248 1.00 1.00 C ATOM 123 OH TYR A 85 -0.859 13.547 -3.003 1.00 1.00 O ATOM 0 H TYR A 85 -1.441 8.962 -8.181 1.00 1.00 H new ATOM 0 HA TYR A 85 -3.783 10.805 -8.179 1.00 1.00 H new ATOM 0 HB2 TYR A 85 -0.881 11.454 -8.740 1.00 1.00 H new ATOM 0 HB3 TYR A 85 -2.240 12.556 -8.836 1.00 1.00 H new ATOM 0 HD1 TYR A 85 -3.383 13.337 -6.784 1.00 1.00 H new ATOM 0 HD2 TYR A 85 0.181 10.927 -6.594 1.00 1.00 H new ATOM 0 HE1 TYR A 85 -2.949 14.190 -4.491 1.00 1.00 H new ATOM 0 HE2 TYR A 85 0.617 11.761 -4.289 1.00 1.00 H new ATOM 0 HH TYR A 85 -1.590 14.138 -2.725 1.00 1.00 H new ATOM 133 N LYS A 86 -3.908 10.577 -10.708 1.00 1.00 N ATOM 134 CA LYS A 86 -4.108 10.337 -12.148 1.00 1.00 C ATOM 135 C LYS A 86 -4.452 11.654 -12.836 1.00 1.00 C ATOM 136 O LYS A 86 -5.195 12.449 -12.277 1.00 1.00 O ATOM 137 CB LYS A 86 -5.205 9.271 -12.321 1.00 1.00 C ATOM 138 CG LYS A 86 -5.599 9.041 -13.788 1.00 1.00 C ATOM 139 CD LYS A 86 -6.444 7.769 -13.933 1.00 1.00 C ATOM 140 CE LYS A 86 -6.756 7.495 -15.410 1.00 1.00 C ATOM 141 NZ LYS A 86 -7.616 6.287 -15.575 1.00 1.00 N ATOM 0 H LYS A 86 -4.655 11.132 -10.290 1.00 1.00 H new ATOM 0 HA LYS A 86 -3.199 9.959 -12.617 1.00 1.00 H new ATOM 0 HB2 LYS A 86 -4.859 8.330 -11.893 1.00 1.00 H new ATOM 0 HB3 LYS A 86 -6.088 9.573 -11.757 1.00 1.00 H new ATOM 0 HG2 LYS A 86 -6.160 9.900 -14.157 1.00 1.00 H new ATOM 0 HG3 LYS A 86 -4.702 8.959 -14.401 1.00 1.00 H new ATOM 0 HD2 LYS A 86 -5.911 6.920 -13.505 1.00 1.00 H new ATOM 0 HD3 LYS A 86 -7.373 7.877 -13.373 1.00 1.00 H new ATOM 0 HE2 LYS A 86 -7.257 8.361 -15.843 1.00 1.00 H new ATOM 0 HE3 LYS A 86 -5.825 7.357 -15.960 1.00 1.00 H new ATOM 0 HZ1 LYS A 86 -7.807 6.132 -16.586 1.00 1.00 H new ATOM 0 HZ2 LYS A 86 -7.127 5.457 -15.184 1.00 1.00 H new ATOM 0 HZ3 LYS A 86 -8.515 6.429 -15.071 1.00 1.00 H new ATOM 155 N ASN A 87 -3.923 11.880 -14.034 1.00 1.00 N ATOM 156 CA ASN A 87 -4.077 13.145 -14.754 1.00 1.00 C ATOM 157 C ASN A 87 -5.061 13.028 -15.941 1.00 1.00 C ATOM 158 O ASN A 87 -4.708 12.423 -16.960 1.00 1.00 O ATOM 159 CB ASN A 87 -2.681 13.595 -15.182 1.00 1.00 C ATOM 160 CG ASN A 87 -2.656 14.979 -15.804 1.00 1.00 C ATOM 161 OD1 ASN A 87 -3.617 15.457 -16.388 1.00 1.00 O ATOM 162 ND2 ASN A 87 -1.565 15.681 -15.666 1.00 1.00 N ATOM 0 H ASN A 87 -3.371 11.187 -14.539 1.00 1.00 H new ATOM 0 HA ASN A 87 -4.524 13.898 -14.105 1.00 1.00 H new ATOM 0 HB2 ASN A 87 -2.022 13.583 -14.314 1.00 1.00 H new ATOM 0 HB3 ASN A 87 -2.279 12.877 -15.897 1.00 1.00 H new ATOM 0 HD21 ASN A 87 -1.516 16.627 -16.045 1.00 1.00 H new ATOM 0 HD22 ASN A 87 -0.761 15.284 -15.179 1.00 1.00 H new ATOM 169 N PRO A 88 -6.263 13.640 -15.862 1.00 1.00 N ATOM 170 CA PRO A 88 -7.244 13.673 -16.954 1.00 1.00 C ATOM 171 C PRO A 88 -6.720 14.177 -18.313 1.00 1.00 C ATOM 172 O PRO A 88 -7.262 13.799 -19.356 1.00 1.00 O ATOM 173 CB PRO A 88 -8.373 14.586 -16.457 1.00 1.00 C ATOM 174 CG PRO A 88 -8.299 14.474 -14.938 1.00 1.00 C ATOM 175 CD PRO A 88 -6.803 14.320 -14.691 1.00 1.00 C ATOM 0 HA PRO A 88 -7.554 12.650 -17.165 1.00 1.00 H new ATOM 0 HB2 PRO A 88 -8.229 15.614 -16.789 1.00 1.00 H new ATOM 0 HB3 PRO A 88 -9.343 14.262 -16.834 1.00 1.00 H new ATOM 0 HG2 PRO A 88 -8.703 15.359 -14.446 1.00 1.00 H new ATOM 0 HG3 PRO A 88 -8.862 13.618 -14.566 1.00 1.00 H new ATOM 0 HD2 PRO A 88 -6.330 15.292 -14.553 1.00 1.00 H new ATOM 0 HD3 PRO A 88 -6.616 13.743 -13.785 1.00 1.00 H new ATOM 183 N HIS A 89 -5.687 15.032 -18.318 1.00 1.00 N ATOM 184 CA HIS A 89 -5.163 15.703 -19.521 1.00 1.00 C ATOM 185 C HIS A 89 -4.078 14.902 -20.259 1.00 1.00 C ATOM 186 O HIS A 89 -3.829 15.169 -21.435 1.00 1.00 O ATOM 187 CB HIS A 89 -4.638 17.098 -19.129 1.00 1.00 C ATOM 188 CG HIS A 89 -5.654 17.935 -18.391 1.00 1.00 C ATOM 189 ND1 HIS A 89 -6.705 18.626 -18.963 1.00 1.00 N ATOM 190 CD2 HIS A 89 -5.719 18.122 -17.036 1.00 1.00 C ATOM 191 CE1 HIS A 89 -7.394 19.234 -17.978 1.00 1.00 C ATOM 192 NE2 HIS A 89 -6.813 18.940 -16.795 1.00 1.00 N ATOM 0 H HIS A 89 -5.180 15.283 -17.469 1.00 1.00 H new ATOM 0 HA HIS A 89 -5.989 15.788 -20.227 1.00 1.00 H new ATOM 0 HB2 HIS A 89 -3.752 16.982 -18.505 1.00 1.00 H new ATOM 0 HB3 HIS A 89 -4.327 17.627 -20.030 1.00 1.00 H new ATOM 0 HD2 HIS A 89 -5.047 17.711 -16.297 1.00 1.00 H new ATOM 0 HE1 HIS A 89 -8.268 19.855 -18.112 1.00 1.00 H new ATOM 0 HE2 HIS A 89 -7.125 19.264 -15.880 1.00 1.00 H new ATOM 201 N THR A 90 -3.442 13.930 -19.593 1.00 1.00 N ATOM 202 CA THR A 90 -2.272 13.190 -20.123 1.00 1.00 C ATOM 203 C THR A 90 -2.389 11.664 -20.033 1.00 1.00 C ATOM 204 O THR A 90 -1.698 10.958 -20.770 1.00 1.00 O ATOM 205 CB THR A 90 -0.987 13.607 -19.386 1.00 1.00 C ATOM 206 OG1 THR A 90 -1.056 13.182 -18.047 1.00 1.00 O ATOM 207 CG2 THR A 90 -0.775 15.117 -19.345 1.00 1.00 C ATOM 0 H THR A 90 -3.722 13.626 -18.660 1.00 1.00 H new ATOM 0 HA THR A 90 -2.236 13.456 -21.179 1.00 1.00 H new ATOM 0 HB THR A 90 -0.166 13.148 -19.937 1.00 1.00 H new ATOM 0 HG1 THR A 90 -0.169 13.250 -17.636 1.00 1.00 H new ATOM 0 HG21 THR A 90 0.149 15.340 -18.811 1.00 1.00 H new ATOM 0 HG22 THR A 90 -0.708 15.503 -20.362 1.00 1.00 H new ATOM 0 HG23 THR A 90 -1.614 15.588 -18.832 1.00 1.00 H new ATOM 215 N GLY A 91 -3.260 11.135 -19.163 1.00 1.00 N ATOM 216 CA GLY A 91 -3.365 9.696 -18.888 1.00 1.00 C ATOM 217 C GLY A 91 -2.200 9.127 -18.062 1.00 1.00 C ATOM 218 O GLY A 91 -2.070 7.910 -17.945 1.00 1.00 O ATOM 0 H GLY A 91 -3.918 11.700 -18.625 1.00 1.00 H new ATOM 0 HA2 GLY A 91 -4.298 9.506 -18.358 1.00 1.00 H new ATOM 0 HA3 GLY A 91 -3.421 9.159 -19.835 1.00 1.00 H new ATOM 222 N GLU A 92 -1.342 9.983 -17.494 1.00 1.00 N ATOM 223 CA GLU A 92 -0.314 9.624 -16.537 1.00 1.00 C ATOM 224 C GLU A 92 -0.961 9.328 -15.182 1.00 1.00 C ATOM 225 O GLU A 92 -1.950 9.942 -14.777 1.00 1.00 O ATOM 226 CB GLU A 92 0.660 10.794 -16.338 1.00 1.00 C ATOM 227 CG GLU A 92 1.532 11.143 -17.543 1.00 1.00 C ATOM 228 CD GLU A 92 2.378 12.406 -17.267 1.00 1.00 C ATOM 229 OE1 GLU A 92 1.813 13.448 -16.849 1.00 1.00 O ATOM 230 OE2 GLU A 92 3.615 12.361 -17.488 1.00 1.00 O ATOM 0 H GLU A 92 -1.354 10.981 -17.703 1.00 1.00 H new ATOM 0 HA GLU A 92 0.218 8.751 -16.916 1.00 1.00 H new ATOM 0 HB2 GLU A 92 0.085 11.678 -16.061 1.00 1.00 H new ATOM 0 HB3 GLU A 92 1.312 10.561 -15.496 1.00 1.00 H new ATOM 0 HG2 GLU A 92 2.189 10.305 -17.776 1.00 1.00 H new ATOM 0 HG3 GLU A 92 0.902 11.307 -18.417 1.00 1.00 H new ATOM 237 N VAL A 93 -0.326 8.427 -14.449 1.00 1.00 N ATOM 238 CA VAL A 93 -0.628 8.051 -13.068 1.00 1.00 C ATOM 239 C VAL A 93 0.677 8.020 -12.262 1.00 1.00 C ATOM 240 O VAL A 93 1.767 7.795 -12.795 1.00 1.00 O ATOM 241 CB VAL A 93 -1.320 6.678 -13.028 1.00 1.00 C ATOM 242 CG1 VAL A 93 -1.852 6.279 -11.634 1.00 1.00 C ATOM 243 CG2 VAL A 93 -2.504 6.614 -14.006 1.00 1.00 C ATOM 0 H VAL A 93 0.465 7.903 -14.822 1.00 1.00 H new ATOM 0 HA VAL A 93 -1.306 8.783 -12.630 1.00 1.00 H new ATOM 0 HB VAL A 93 -0.534 5.978 -13.312 1.00 1.00 H new ATOM 0 HG11 VAL A 93 -2.325 5.299 -11.692 1.00 1.00 H new ATOM 0 HG12 VAL A 93 -1.024 6.241 -10.926 1.00 1.00 H new ATOM 0 HG13 VAL A 93 -2.582 7.015 -11.299 1.00 1.00 H new ATOM 0 HG21 VAL A 93 -2.969 5.630 -13.951 1.00 1.00 H new ATOM 0 HG22 VAL A 93 -3.236 7.377 -13.741 1.00 1.00 H new ATOM 0 HG23 VAL A 93 -2.148 6.790 -15.021 1.00 1.00 H new ATOM 253 N ILE A 94 0.544 8.225 -10.959 1.00 1.00 N ATOM 254 CA ILE A 94 1.599 8.223 -9.946 1.00 1.00 C ATOM 255 C ILE A 94 1.054 7.622 -8.648 1.00 1.00 C ATOM 256 O ILE A 94 -0.155 7.509 -8.462 1.00 1.00 O ATOM 257 CB ILE A 94 2.141 9.644 -9.620 1.00 1.00 C ATOM 258 CG1 ILE A 94 1.548 10.804 -10.447 1.00 1.00 C ATOM 259 CG2 ILE A 94 3.676 9.663 -9.692 1.00 1.00 C ATOM 260 CD1 ILE A 94 1.947 12.171 -9.890 1.00 1.00 C ATOM 0 H ILE A 94 -0.371 8.411 -10.548 1.00 1.00 H new ATOM 0 HA ILE A 94 2.420 7.635 -10.357 1.00 1.00 H new ATOM 0 HB ILE A 94 1.799 9.836 -8.603 1.00 1.00 H new ATOM 0 HG12 ILE A 94 1.886 10.722 -11.480 1.00 1.00 H new ATOM 0 HG13 ILE A 94 0.461 10.721 -10.459 1.00 1.00 H new ATOM 0 HG21 ILE A 94 4.039 10.665 -9.461 1.00 1.00 H new ATOM 0 HG22 ILE A 94 4.083 8.955 -8.970 1.00 1.00 H new ATOM 0 HG23 ILE A 94 3.997 9.383 -10.696 1.00 1.00 H new ATOM 0 HD11 ILE A 94 1.507 12.957 -10.504 1.00 1.00 H new ATOM 0 HD12 ILE A 94 1.586 12.266 -8.866 1.00 1.00 H new ATOM 0 HD13 ILE A 94 3.033 12.266 -9.903 1.00 1.00 H new ATOM 272 N GLU A 95 1.962 7.343 -7.721 1.00 1.00 N ATOM 273 CA GLU A 95 1.734 6.889 -6.350 1.00 1.00 C ATOM 274 C GLU A 95 2.843 7.438 -5.444 1.00 1.00 C ATOM 275 O GLU A 95 4.027 7.181 -5.677 1.00 1.00 O ATOM 276 CB GLU A 95 1.791 5.359 -6.301 1.00 1.00 C ATOM 277 CG GLU A 95 0.477 4.707 -6.724 1.00 1.00 C ATOM 278 CD GLU A 95 0.610 3.174 -6.814 1.00 1.00 C ATOM 279 OE1 GLU A 95 0.924 2.519 -5.790 1.00 1.00 O ATOM 280 OE2 GLU A 95 0.399 2.611 -7.918 1.00 1.00 O ATOM 0 H GLU A 95 2.958 7.435 -7.922 1.00 1.00 H new ATOM 0 HA GLU A 95 0.758 7.241 -6.015 1.00 1.00 H new ATOM 0 HB2 GLU A 95 2.592 5.008 -6.952 1.00 1.00 H new ATOM 0 HB3 GLU A 95 2.040 5.041 -5.289 1.00 1.00 H new ATOM 0 HG2 GLU A 95 -0.305 4.964 -6.009 1.00 1.00 H new ATOM 0 HG3 GLU A 95 0.168 5.104 -7.691 1.00 1.00 H new ATOM 287 N THR A 96 2.468 8.210 -4.424 1.00 1.00 N ATOM 288 CA THR A 96 3.407 8.845 -3.478 1.00 1.00 C ATOM 289 C THR A 96 2.777 8.915 -2.083 1.00 1.00 C ATOM 290 O THR A 96 1.551 8.916 -1.954 1.00 1.00 O ATOM 291 CB THR A 96 3.879 10.250 -3.948 1.00 1.00 C ATOM 292 OG1 THR A 96 3.222 11.284 -3.242 1.00 1.00 O ATOM 293 CG2 THR A 96 3.662 10.563 -5.439 1.00 1.00 C ATOM 0 H THR A 96 1.490 8.420 -4.222 1.00 1.00 H new ATOM 0 HA THR A 96 4.300 8.221 -3.439 1.00 1.00 H new ATOM 0 HB THR A 96 4.950 10.213 -3.751 1.00 1.00 H new ATOM 0 HG1 THR A 96 3.543 12.153 -3.561 1.00 1.00 H new ATOM 0 HG21 THR A 96 4.027 11.567 -5.657 1.00 1.00 H new ATOM 0 HG22 THR A 96 4.207 9.839 -6.046 1.00 1.00 H new ATOM 0 HG23 THR A 96 2.599 10.505 -5.672 1.00 1.00 H new ATOM 301 N LYS A 97 3.578 8.973 -1.017 1.00 1.00 N ATOM 302 CA LYS A 97 3.092 9.120 0.375 1.00 1.00 C ATOM 303 C LYS A 97 3.110 10.591 0.842 1.00 1.00 C ATOM 304 O LYS A 97 2.963 10.868 2.035 1.00 1.00 O ATOM 305 CB LYS A 97 3.936 8.229 1.298 1.00 1.00 C ATOM 306 CG LYS A 97 4.000 6.750 0.867 1.00 1.00 C ATOM 307 CD LYS A 97 5.081 5.966 1.629 1.00 1.00 C ATOM 308 CE LYS A 97 5.434 4.624 0.967 1.00 1.00 C ATOM 309 NZ LYS A 97 6.187 4.805 -0.312 1.00 1.00 N ATOM 0 H LYS A 97 4.594 8.920 -1.086 1.00 1.00 H new ATOM 0 HA LYS A 97 2.051 8.800 0.417 1.00 1.00 H new ATOM 0 HB2 LYS A 97 4.950 8.627 1.340 1.00 1.00 H new ATOM 0 HB3 LYS A 97 3.529 8.284 2.308 1.00 1.00 H new ATOM 0 HG2 LYS A 97 3.030 6.283 1.035 1.00 1.00 H new ATOM 0 HG3 LYS A 97 4.200 6.694 -0.203 1.00 1.00 H new ATOM 0 HD2 LYS A 97 5.981 6.577 1.701 1.00 1.00 H new ATOM 0 HD3 LYS A 97 4.738 5.783 2.647 1.00 1.00 H new ATOM 0 HE2 LYS A 97 6.031 4.027 1.656 1.00 1.00 H new ATOM 0 HE3 LYS A 97 4.519 4.065 0.772 1.00 1.00 H new ATOM 0 HZ1 LYS A 97 6.521 3.881 -0.652 1.00 1.00 H new ATOM 0 HZ2 LYS A 97 5.562 5.232 -1.025 1.00 1.00 H new ATOM 0 HZ3 LYS A 97 7.003 5.429 -0.149 1.00 1.00 H new ATOM 323 N GLY A 98 3.333 11.517 -0.094 1.00 1.00 N ATOM 324 CA GLY A 98 3.569 12.944 0.116 1.00 1.00 C ATOM 325 C GLY A 98 4.878 13.435 -0.520 1.00 1.00 C ATOM 326 O GLY A 98 5.522 12.731 -1.307 1.00 1.00 O ATOM 0 H GLY A 98 3.354 11.271 -1.084 1.00 1.00 H new ATOM 0 HA2 GLY A 98 2.735 13.510 -0.299 1.00 1.00 H new ATOM 0 HA3 GLY A 98 3.592 13.149 1.186 1.00 1.00 H new ATOM 330 N GLY A 99 5.274 14.653 -0.150 1.00 1.00 N ATOM 331 CA GLY A 99 6.577 15.242 -0.456 1.00 1.00 C ATOM 332 C GLY A 99 6.788 15.763 -1.884 1.00 1.00 C ATOM 333 O GLY A 99 6.004 15.540 -2.812 1.00 1.00 O ATOM 0 H GLY A 99 4.675 15.278 0.390 1.00 1.00 H new ATOM 0 HA2 GLY A 99 6.746 16.068 0.234 1.00 1.00 H new ATOM 0 HA3 GLY A 99 7.343 14.494 -0.252 1.00 1.00 H new ATOM 337 N ASN A 100 7.908 16.471 -2.048 1.00 1.00 N ATOM 338 CA ASN A 100 8.501 16.916 -3.306 1.00 1.00 C ATOM 339 C ASN A 100 8.763 15.685 -4.210 1.00 1.00 C ATOM 340 O ASN A 100 9.692 14.912 -3.974 1.00 1.00 O ATOM 341 CB ASN A 100 9.767 17.716 -2.917 1.00 1.00 C ATOM 342 CG ASN A 100 10.818 17.936 -3.994 1.00 1.00 C ATOM 343 OD1 ASN A 100 10.607 17.754 -5.186 1.00 1.00 O ATOM 344 ND2 ASN A 100 11.991 18.362 -3.574 1.00 1.00 N ATOM 0 H ASN A 100 8.462 16.769 -1.245 1.00 1.00 H new ATOM 0 HA ASN A 100 7.853 17.565 -3.896 1.00 1.00 H new ATOM 0 HB2 ASN A 100 9.449 18.693 -2.553 1.00 1.00 H new ATOM 0 HB3 ASN A 100 10.244 17.205 -2.081 1.00 1.00 H new ATOM 0 HD21 ASN A 100 12.737 18.545 -4.245 1.00 1.00 H new ATOM 0 HD22 ASN A 100 12.153 18.509 -2.578 1.00 1.00 H new ATOM 351 N HIS A 101 7.900 15.480 -5.220 1.00 1.00 N ATOM 352 CA HIS A 101 8.009 14.414 -6.231 1.00 1.00 C ATOM 353 C HIS A 101 7.853 15.002 -7.643 1.00 1.00 C ATOM 354 O HIS A 101 6.932 15.786 -7.878 1.00 1.00 O ATOM 355 CB HIS A 101 7.006 13.292 -5.888 1.00 1.00 C ATOM 356 CG HIS A 101 7.240 12.017 -6.664 1.00 1.00 C ATOM 357 ND1 HIS A 101 8.214 11.063 -6.411 1.00 1.00 N ATOM 358 CD2 HIS A 101 6.520 11.592 -7.748 1.00 1.00 C ATOM 359 CE1 HIS A 101 8.087 10.084 -7.327 1.00 1.00 C ATOM 360 NE2 HIS A 101 7.066 10.383 -8.153 1.00 1.00 N ATOM 0 H HIS A 101 7.081 16.071 -5.360 1.00 1.00 H new ATOM 0 HA HIS A 101 8.999 13.959 -6.219 1.00 1.00 H new ATOM 0 HB2 HIS A 101 7.066 13.075 -4.821 1.00 1.00 H new ATOM 0 HB3 HIS A 101 5.994 13.647 -6.084 1.00 1.00 H new ATOM 0 HD2 HIS A 101 5.684 12.102 -8.203 1.00 1.00 H new ATOM 0 HE1 HIS A 101 8.705 9.200 -7.389 1.00 1.00 H new ATOM 0 HE2 HIS A 101 6.749 9.818 -8.941 1.00 1.00 H new ATOM 369 N LYS A 102 8.713 14.606 -8.592 1.00 1.00 N ATOM 370 CA LYS A 102 8.857 15.242 -9.925 1.00 1.00 C ATOM 371 C LYS A 102 7.561 15.407 -10.734 1.00 1.00 C ATOM 372 O LYS A 102 7.096 16.531 -10.884 1.00 1.00 O ATOM 373 CB LYS A 102 9.987 14.536 -10.694 1.00 1.00 C ATOM 374 CG LYS A 102 10.464 15.397 -11.868 1.00 1.00 C ATOM 375 CD LYS A 102 11.816 14.899 -12.401 1.00 1.00 C ATOM 376 CE LYS A 102 12.561 16.103 -12.979 1.00 1.00 C ATOM 377 NZ LYS A 102 13.988 15.786 -13.248 1.00 1.00 N ATOM 0 H LYS A 102 9.346 13.817 -8.459 1.00 1.00 H new ATOM 0 HA LYS A 102 9.132 16.283 -9.754 1.00 1.00 H new ATOM 0 HB2 LYS A 102 10.821 14.335 -10.021 1.00 1.00 H new ATOM 0 HB3 LYS A 102 9.636 13.572 -11.063 1.00 1.00 H new ATOM 0 HG2 LYS A 102 9.723 15.372 -12.667 1.00 1.00 H new ATOM 0 HG3 LYS A 102 10.555 16.435 -11.549 1.00 1.00 H new ATOM 0 HD2 LYS A 102 12.396 14.438 -11.601 1.00 1.00 H new ATOM 0 HD3 LYS A 102 11.668 14.137 -13.167 1.00 1.00 H new ATOM 0 HE2 LYS A 102 12.078 16.421 -13.903 1.00 1.00 H new ATOM 0 HE3 LYS A 102 12.498 16.939 -12.282 1.00 1.00 H new ATOM 0 HZ1 LYS A 102 14.462 16.625 -13.639 1.00 1.00 H new ATOM 0 HZ2 LYS A 102 14.455 15.506 -12.362 1.00 1.00 H new ATOM 0 HZ3 LYS A 102 14.047 15.005 -13.932 1.00 1.00 H new ATOM 391 N THR A 103 6.923 14.320 -11.181 1.00 1.00 N ATOM 392 CA THR A 103 5.699 14.402 -12.018 1.00 1.00 C ATOM 393 C THR A 103 4.562 15.130 -11.299 1.00 1.00 C ATOM 394 O THR A 103 3.896 15.985 -11.880 1.00 1.00 O ATOM 395 CB THR A 103 5.226 13.008 -12.465 1.00 1.00 C ATOM 396 OG1 THR A 103 6.297 12.331 -13.094 1.00 1.00 O ATOM 397 CG2 THR A 103 4.054 13.114 -13.440 1.00 1.00 C ATOM 0 H THR A 103 7.227 13.367 -10.982 1.00 1.00 H new ATOM 0 HA THR A 103 5.969 14.980 -12.902 1.00 1.00 H new ATOM 0 HB THR A 103 4.895 12.456 -11.585 1.00 1.00 H new ATOM 0 HG1 THR A 103 6.000 11.442 -13.379 1.00 1.00 H new ATOM 0 HG21 THR A 103 3.739 12.115 -13.740 1.00 1.00 H new ATOM 0 HG22 THR A 103 3.223 13.626 -12.955 1.00 1.00 H new ATOM 0 HG23 THR A 103 4.363 13.677 -14.321 1.00 1.00 H new ATOM 405 N LEU A 104 4.402 14.852 -10.000 1.00 1.00 N ATOM 406 CA LEU A 104 3.416 15.504 -9.131 1.00 1.00 C ATOM 407 C LEU A 104 3.602 17.035 -9.103 1.00 1.00 C ATOM 408 O LEU A 104 2.624 17.775 -9.166 1.00 1.00 O ATOM 409 CB LEU A 104 3.521 14.854 -7.732 1.00 1.00 C ATOM 410 CG LEU A 104 2.470 15.302 -6.697 1.00 1.00 C ATOM 411 CD1 LEU A 104 1.054 14.945 -7.140 1.00 1.00 C ATOM 412 CD2 LEU A 104 2.733 14.607 -5.364 1.00 1.00 C ATOM 0 H LEU A 104 4.965 14.154 -9.514 1.00 1.00 H new ATOM 0 HA LEU A 104 2.408 15.354 -9.518 1.00 1.00 H new ATOM 0 HB2 LEU A 104 3.448 13.773 -7.849 1.00 1.00 H new ATOM 0 HB3 LEU A 104 4.512 15.065 -7.329 1.00 1.00 H new ATOM 0 HG LEU A 104 2.552 16.385 -6.600 1.00 1.00 H new ATOM 0 HD11 LEU A 104 0.342 15.277 -6.384 1.00 1.00 H new ATOM 0 HD12 LEU A 104 0.834 15.437 -8.087 1.00 1.00 H new ATOM 0 HD13 LEU A 104 0.973 13.865 -7.265 1.00 1.00 H new ATOM 0 HD21 LEU A 104 1.989 14.926 -4.634 1.00 1.00 H new ATOM 0 HD22 LEU A 104 2.671 13.527 -5.498 1.00 1.00 H new ATOM 0 HD23 LEU A 104 3.728 14.871 -5.006 1.00 1.00 H new ATOM 424 N LYS A 105 4.852 17.522 -9.091 1.00 1.00 N ATOM 425 CA LYS A 105 5.173 18.957 -9.156 1.00 1.00 C ATOM 426 C LYS A 105 4.837 19.571 -10.516 1.00 1.00 C ATOM 427 O LYS A 105 4.354 20.700 -10.559 1.00 1.00 O ATOM 428 CB LYS A 105 6.652 19.174 -8.766 1.00 1.00 C ATOM 429 CG LYS A 105 7.145 20.632 -8.843 1.00 1.00 C ATOM 430 CD LYS A 105 6.422 21.627 -7.917 1.00 1.00 C ATOM 431 CE LYS A 105 6.806 21.430 -6.443 1.00 1.00 C ATOM 432 NZ LYS A 105 6.125 22.421 -5.561 1.00 1.00 N ATOM 0 H LYS A 105 5.677 16.925 -9.035 1.00 1.00 H new ATOM 0 HA LYS A 105 4.543 19.482 -8.438 1.00 1.00 H new ATOM 0 HB2 LYS A 105 6.800 18.811 -7.749 1.00 1.00 H new ATOM 0 HB3 LYS A 105 7.276 18.562 -9.417 1.00 1.00 H new ATOM 0 HG2 LYS A 105 8.209 20.650 -8.607 1.00 1.00 H new ATOM 0 HG3 LYS A 105 7.041 20.978 -9.871 1.00 1.00 H new ATOM 0 HD2 LYS A 105 6.664 22.645 -8.221 1.00 1.00 H new ATOM 0 HD3 LYS A 105 5.344 21.508 -8.029 1.00 1.00 H new ATOM 0 HE2 LYS A 105 6.541 20.420 -6.129 1.00 1.00 H new ATOM 0 HE3 LYS A 105 7.886 21.525 -6.332 1.00 1.00 H new ATOM 0 HZ1 LYS A 105 6.407 22.258 -4.573 1.00 1.00 H new ATOM 0 HZ2 LYS A 105 6.398 23.384 -5.845 1.00 1.00 H new ATOM 0 HZ3 LYS A 105 5.094 22.313 -5.649 1.00 1.00 H new ATOM 446 N GLU A 106 5.010 18.845 -11.619 1.00 1.00 N ATOM 447 CA GLU A 106 4.678 19.376 -12.945 1.00 1.00 C ATOM 448 C GLU A 106 3.179 19.582 -13.085 1.00 1.00 C ATOM 449 O GLU A 106 2.723 20.607 -13.574 1.00 1.00 O ATOM 450 CB GLU A 106 5.122 18.448 -14.078 1.00 1.00 C ATOM 451 CG GLU A 106 6.548 17.956 -13.913 1.00 1.00 C ATOM 452 CD GLU A 106 7.092 17.349 -15.221 1.00 1.00 C ATOM 453 OE1 GLU A 106 7.619 18.108 -16.073 1.00 1.00 O ATOM 454 OE2 GLU A 106 7.005 16.112 -15.406 1.00 1.00 O ATOM 0 H GLU A 106 5.376 17.893 -11.624 1.00 1.00 H new ATOM 0 HA GLU A 106 5.212 20.323 -13.027 1.00 1.00 H new ATOM 0 HB2 GLU A 106 4.450 17.591 -14.123 1.00 1.00 H new ATOM 0 HB3 GLU A 106 5.032 18.974 -15.028 1.00 1.00 H new ATOM 0 HG2 GLU A 106 7.186 18.784 -13.602 1.00 1.00 H new ATOM 0 HG3 GLU A 106 6.587 17.209 -13.120 1.00 1.00 H new ATOM 461 N TRP A 107 2.405 18.627 -12.579 1.00 1.00 N ATOM 462 CA TRP A 107 0.944 18.743 -12.564 1.00 1.00 C ATOM 463 C TRP A 107 0.453 19.941 -11.734 1.00 1.00 C ATOM 464 O TRP A 107 -0.483 20.634 -12.141 1.00 1.00 O ATOM 465 CB TRP A 107 0.308 17.447 -12.063 1.00 1.00 C ATOM 466 CG TRP A 107 0.525 16.180 -12.828 1.00 1.00 C ATOM 467 CD1 TRP A 107 1.322 15.975 -13.909 1.00 1.00 C ATOM 468 CD2 TRP A 107 -0.081 14.886 -12.542 1.00 1.00 C ATOM 469 NE1 TRP A 107 1.259 14.648 -14.286 1.00 1.00 N ATOM 470 CE2 TRP A 107 0.490 13.919 -13.414 1.00 1.00 C ATOM 471 CE3 TRP A 107 -1.056 14.431 -11.630 1.00 1.00 C ATOM 472 CZ2 TRP A 107 0.197 12.557 -13.316 1.00 1.00 C ATOM 473 CZ3 TRP A 107 -1.435 13.076 -11.599 1.00 1.00 C ATOM 474 CH2 TRP A 107 -0.790 12.134 -12.417 1.00 1.00 C ATOM 0 H TRP A 107 2.762 17.762 -12.173 1.00 1.00 H new ATOM 0 HA TRP A 107 0.630 18.921 -13.593 1.00 1.00 H new ATOM 0 HB2 TRP A 107 0.663 17.280 -11.046 1.00 1.00 H new ATOM 0 HB3 TRP A 107 -0.768 17.612 -12.002 1.00 1.00 H new ATOM 0 HD1 TRP A 107 1.914 16.734 -14.399 1.00 1.00 H new ATOM 0 HE1 TRP A 107 1.724 14.260 -15.107 1.00 1.00 H new ATOM 0 HE3 TRP A 107 -1.517 15.130 -10.948 1.00 1.00 H new ATOM 0 HZ2 TRP A 107 0.725 11.839 -13.926 1.00 1.00 H new ATOM 0 HZ3 TRP A 107 -2.229 12.758 -10.940 1.00 1.00 H new ATOM 0 HH2 TRP A 107 -1.054 11.089 -12.353 1.00 1.00 H new ATOM 485 N LYS A 108 1.111 20.247 -10.608 1.00 1.00 N ATOM 486 CA LYS A 108 0.826 21.465 -9.823 1.00 1.00 C ATOM 487 C LYS A 108 1.168 22.742 -10.596 1.00 1.00 C ATOM 488 O LYS A 108 0.444 23.726 -10.477 1.00 1.00 O ATOM 489 CB LYS A 108 1.610 21.471 -8.506 1.00 1.00 C ATOM 490 CG LYS A 108 1.085 20.418 -7.534 1.00 1.00 C ATOM 491 CD LYS A 108 1.756 20.615 -6.178 1.00 1.00 C ATOM 492 CE LYS A 108 1.291 19.515 -5.229 1.00 1.00 C ATOM 493 NZ LYS A 108 1.741 19.799 -3.846 1.00 1.00 N ATOM 0 H LYS A 108 1.851 19.665 -10.214 1.00 1.00 H new ATOM 0 HA LYS A 108 -0.245 21.450 -9.619 1.00 1.00 H new ATOM 0 HB2 LYS A 108 2.665 21.286 -8.709 1.00 1.00 H new ATOM 0 HB3 LYS A 108 1.542 22.457 -8.046 1.00 1.00 H new ATOM 0 HG2 LYS A 108 0.003 20.504 -7.435 1.00 1.00 H new ATOM 0 HG3 LYS A 108 1.292 19.418 -7.915 1.00 1.00 H new ATOM 0 HD2 LYS A 108 2.840 20.585 -6.287 1.00 1.00 H new ATOM 0 HD3 LYS A 108 1.503 21.594 -5.772 1.00 1.00 H new ATOM 0 HE2 LYS A 108 0.204 19.439 -5.256 1.00 1.00 H new ATOM 0 HE3 LYS A 108 1.686 18.553 -5.556 1.00 1.00 H new ATOM 0 HZ1 LYS A 108 1.416 19.041 -3.213 1.00 1.00 H new ATOM 0 HZ2 LYS A 108 2.780 19.849 -3.822 1.00 1.00 H new ATOM 0 HZ3 LYS A 108 1.343 20.707 -3.531 1.00 1.00 H new ATOM 507 N ALA A 109 2.239 22.728 -11.395 1.00 1.00 N ATOM 508 CA ALA A 109 2.626 23.859 -12.232 1.00 1.00 C ATOM 509 C ALA A 109 1.592 24.102 -13.339 1.00 1.00 C ATOM 510 O ALA A 109 1.143 25.228 -13.572 1.00 1.00 O ATOM 511 CB ALA A 109 3.991 23.560 -12.865 1.00 1.00 C ATOM 0 H ALA A 109 2.863 21.925 -11.477 1.00 1.00 H new ATOM 0 HA ALA A 109 2.681 24.755 -11.613 1.00 1.00 H new ATOM 0 HB1 ALA A 109 4.292 24.398 -13.494 1.00 1.00 H new ATOM 0 HB2 ALA A 109 4.732 23.411 -12.079 1.00 1.00 H new ATOM 0 HB3 ALA A 109 3.921 22.658 -13.473 1.00 1.00 H new ATOM 517 N LYS A 110 1.229 23.007 -14.020 1.00 1.00 N ATOM 518 CA LYS A 110 0.441 22.998 -15.237 1.00 1.00 C ATOM 519 C LYS A 110 -1.062 23.240 -15.026 1.00 1.00 C ATOM 520 O LYS A 110 -1.687 23.888 -15.867 1.00 1.00 O ATOM 521 CB LYS A 110 0.700 21.682 -15.986 1.00 1.00 C ATOM 522 CG LYS A 110 2.078 21.682 -16.676 1.00 1.00 C ATOM 523 CD LYS A 110 2.376 20.369 -17.417 1.00 1.00 C ATOM 524 CE LYS A 110 1.582 20.227 -18.729 1.00 1.00 C ATOM 525 NZ LYS A 110 2.127 21.068 -19.836 1.00 1.00 N ATOM 0 H LYS A 110 1.493 22.070 -13.717 1.00 1.00 H new ATOM 0 HA LYS A 110 0.767 23.848 -15.837 1.00 1.00 H new ATOM 0 HB2 LYS A 110 0.643 20.848 -15.287 1.00 1.00 H new ATOM 0 HB3 LYS A 110 -0.080 21.527 -16.731 1.00 1.00 H new ATOM 0 HG2 LYS A 110 2.125 22.511 -17.383 1.00 1.00 H new ATOM 0 HG3 LYS A 110 2.853 21.856 -15.929 1.00 1.00 H new ATOM 0 HD2 LYS A 110 3.442 20.315 -17.636 1.00 1.00 H new ATOM 0 HD3 LYS A 110 2.142 19.528 -16.764 1.00 1.00 H new ATOM 0 HE2 LYS A 110 1.587 19.182 -19.038 1.00 1.00 H new ATOM 0 HE3 LYS A 110 0.543 20.502 -18.550 1.00 1.00 H new ATOM 0 HZ1 LYS A 110 1.552 20.930 -20.692 1.00 1.00 H new ATOM 0 HZ2 LYS A 110 2.099 22.070 -19.557 1.00 1.00 H new ATOM 0 HZ3 LYS A 110 3.110 20.791 -20.031 1.00 1.00 H new ATOM 539 N TRP A 111 -1.627 22.762 -13.905 1.00 1.00 N ATOM 540 CA TRP A 111 -3.072 22.837 -13.608 1.00 1.00 C ATOM 541 C TRP A 111 -3.396 23.322 -12.180 1.00 1.00 C ATOM 542 O TRP A 111 -4.217 24.230 -12.033 1.00 1.00 O ATOM 543 CB TRP A 111 -3.741 21.481 -13.904 1.00 1.00 C ATOM 544 CG TRP A 111 -3.564 20.978 -15.308 1.00 1.00 C ATOM 545 CD1 TRP A 111 -4.267 21.381 -16.389 1.00 1.00 C ATOM 546 CD2 TRP A 111 -2.576 20.030 -15.818 1.00 1.00 C ATOM 547 NE1 TRP A 111 -3.775 20.764 -17.526 1.00 1.00 N ATOM 548 CE2 TRP A 111 -2.715 19.932 -17.233 1.00 1.00 C ATOM 549 CE3 TRP A 111 -1.554 19.267 -15.224 1.00 1.00 C ATOM 550 CZ2 TRP A 111 -1.880 19.118 -18.016 1.00 1.00 C ATOM 551 CZ3 TRP A 111 -0.681 18.483 -16.002 1.00 1.00 C ATOM 552 CH2 TRP A 111 -0.853 18.388 -17.392 1.00 1.00 C ATOM 0 H TRP A 111 -1.088 22.306 -13.168 1.00 1.00 H new ATOM 0 HA TRP A 111 -3.486 23.600 -14.267 1.00 1.00 H new ATOM 0 HB2 TRP A 111 -3.341 20.737 -13.215 1.00 1.00 H new ATOM 0 HB3 TRP A 111 -4.808 21.566 -13.697 1.00 1.00 H new ATOM 0 HD1 TRP A 111 -5.090 22.080 -16.369 1.00 1.00 H new ATOM 0 HE1 TRP A 111 -4.150 20.907 -18.464 1.00 1.00 H new ATOM 0 HE3 TRP A 111 -1.437 19.283 -14.150 1.00 1.00 H new ATOM 0 HZ2 TRP A 111 -2.025 19.054 -19.084 1.00 1.00 H new ATOM 0 HZ3 TRP A 111 0.128 17.950 -15.525 1.00 1.00 H new ATOM 0 HH2 TRP A 111 -0.201 17.758 -17.978 1.00 1.00 H new ATOM 563 N GLY A 112 -2.749 22.773 -11.138 1.00 1.00 N ATOM 564 CA GLY A 112 -2.819 23.306 -9.760 1.00 1.00 C ATOM 565 C GLY A 112 -2.907 22.250 -8.651 1.00 1.00 C ATOM 566 O GLY A 112 -3.441 21.168 -8.881 1.00 1.00 O ATOM 0 H GLY A 112 -2.160 21.945 -11.224 1.00 1.00 H new ATOM 0 HA2 GLY A 112 -1.938 23.923 -9.582 1.00 1.00 H new ATOM 0 HA3 GLY A 112 -3.687 23.961 -9.685 1.00 1.00 H new ATOM 570 N PRO A 113 -2.448 22.543 -7.416 1.00 1.00 N ATOM 571 CA PRO A 113 -2.477 21.591 -6.299 1.00 1.00 C ATOM 572 C PRO A 113 -3.886 21.142 -5.886 1.00 1.00 C ATOM 573 O PRO A 113 -4.077 19.990 -5.508 1.00 1.00 O ATOM 574 CB PRO A 113 -1.734 22.271 -5.143 1.00 1.00 C ATOM 575 CG PRO A 113 -1.783 23.758 -5.489 1.00 1.00 C ATOM 576 CD PRO A 113 -1.803 23.786 -7.013 1.00 1.00 C ATOM 0 HA PRO A 113 -1.996 20.661 -6.604 1.00 1.00 H new ATOM 0 HB2 PRO A 113 -2.216 22.069 -4.186 1.00 1.00 H new ATOM 0 HB3 PRO A 113 -0.707 21.914 -5.065 1.00 1.00 H new ATOM 0 HG2 PRO A 113 -2.669 24.236 -5.070 1.00 1.00 H new ATOM 0 HG3 PRO A 113 -0.917 24.288 -5.092 1.00 1.00 H new ATOM 0 HD2 PRO A 113 -2.353 24.651 -7.383 1.00 1.00 H new ATOM 0 HD3 PRO A 113 -0.793 23.853 -7.418 1.00 1.00 H new ATOM 584 N GLU A 114 -4.885 22.021 -6.006 1.00 1.00 N ATOM 585 CA GLU A 114 -6.288 21.709 -5.697 1.00 1.00 C ATOM 586 C GLU A 114 -6.822 20.625 -6.629 1.00 1.00 C ATOM 587 O GLU A 114 -7.427 19.642 -6.200 1.00 1.00 O ATOM 588 CB GLU A 114 -7.162 22.953 -5.881 1.00 1.00 C ATOM 589 CG GLU A 114 -6.584 24.216 -5.241 1.00 1.00 C ATOM 590 CD GLU A 114 -7.606 25.369 -5.254 1.00 1.00 C ATOM 591 OE1 GLU A 114 -7.653 26.135 -6.250 1.00 1.00 O ATOM 592 OE2 GLU A 114 -8.373 25.520 -4.270 1.00 1.00 O ATOM 0 H GLU A 114 -4.743 22.980 -6.324 1.00 1.00 H new ATOM 0 HA GLU A 114 -6.325 21.364 -4.664 1.00 1.00 H new ATOM 0 HB2 GLU A 114 -7.305 23.130 -6.947 1.00 1.00 H new ATOM 0 HB3 GLU A 114 -8.147 22.760 -5.455 1.00 1.00 H new ATOM 0 HG2 GLU A 114 -6.287 24.002 -4.214 1.00 1.00 H new ATOM 0 HG3 GLU A 114 -5.684 24.519 -5.777 1.00 1.00 H new ATOM 599 N ALA A 115 -6.538 20.813 -7.919 1.00 1.00 N ATOM 600 CA ALA A 115 -6.872 19.895 -8.996 1.00 1.00 C ATOM 601 C ALA A 115 -6.226 18.532 -8.735 1.00 1.00 C ATOM 602 O ALA A 115 -6.888 17.501 -8.660 1.00 1.00 O ATOM 603 CB ALA A 115 -6.356 20.482 -10.316 1.00 1.00 C ATOM 0 H ALA A 115 -6.049 21.645 -8.250 1.00 1.00 H new ATOM 0 HA ALA A 115 -7.952 19.760 -9.051 1.00 1.00 H new ATOM 0 HB1 ALA A 115 -6.599 19.805 -11.135 1.00 1.00 H new ATOM 0 HB2 ALA A 115 -6.827 21.449 -10.493 1.00 1.00 H new ATOM 0 HB3 ALA A 115 -5.275 20.610 -10.259 1.00 1.00 H new ATOM 609 N VAL A 116 -4.915 18.577 -8.513 1.00 1.00 N ATOM 610 CA VAL A 116 -4.045 17.432 -8.319 1.00 1.00 C ATOM 611 C VAL A 116 -4.499 16.560 -7.147 1.00 1.00 C ATOM 612 O VAL A 116 -4.656 15.351 -7.303 1.00 1.00 O ATOM 613 CB VAL A 116 -2.607 17.947 -8.170 1.00 1.00 C ATOM 614 CG1 VAL A 116 -1.606 16.942 -7.604 1.00 1.00 C ATOM 615 CG2 VAL A 116 -2.114 18.401 -9.550 1.00 1.00 C ATOM 0 H VAL A 116 -4.410 19.462 -8.462 1.00 1.00 H new ATOM 0 HA VAL A 116 -4.093 16.773 -9.186 1.00 1.00 H new ATOM 0 HB VAL A 116 -2.653 18.758 -7.443 1.00 1.00 H new ATOM 0 HG11 VAL A 116 -0.622 17.406 -7.540 1.00 1.00 H new ATOM 0 HG12 VAL A 116 -1.926 16.630 -6.610 1.00 1.00 H new ATOM 0 HG13 VAL A 116 -1.555 16.072 -8.258 1.00 1.00 H new ATOM 0 HG21 VAL A 116 -1.092 18.772 -9.468 1.00 1.00 H new ATOM 0 HG22 VAL A 116 -2.140 17.558 -10.241 1.00 1.00 H new ATOM 0 HG23 VAL A 116 -2.759 19.196 -9.923 1.00 1.00 H new ATOM 625 N GLU A 117 -4.796 17.167 -5.994 1.00 1.00 N ATOM 626 CA GLU A 117 -5.363 16.465 -4.837 1.00 1.00 C ATOM 627 C GLU A 117 -6.782 15.936 -5.105 1.00 1.00 C ATOM 628 O GLU A 117 -7.132 14.849 -4.641 1.00 1.00 O ATOM 629 CB GLU A 117 -5.420 17.426 -3.640 1.00 1.00 C ATOM 630 CG GLU A 117 -4.058 17.634 -2.970 1.00 1.00 C ATOM 631 CD GLU A 117 -3.814 16.524 -1.919 1.00 1.00 C ATOM 632 OE1 GLU A 117 -3.384 15.399 -2.268 1.00 1.00 O ATOM 633 OE2 GLU A 117 -4.151 16.713 -0.724 1.00 1.00 O ATOM 0 H GLU A 117 -4.649 18.164 -5.836 1.00 1.00 H new ATOM 0 HA GLU A 117 -4.718 15.611 -4.631 1.00 1.00 H new ATOM 0 HB2 GLU A 117 -5.805 18.390 -3.974 1.00 1.00 H new ATOM 0 HB3 GLU A 117 -6.125 17.039 -2.904 1.00 1.00 H new ATOM 0 HG2 GLU A 117 -3.267 17.617 -3.720 1.00 1.00 H new ATOM 0 HG3 GLU A 117 -4.023 18.613 -2.493 1.00 1.00 H new ATOM 640 N SER A 118 -7.599 16.676 -5.865 1.00 1.00 N ATOM 641 CA SER A 118 -8.974 16.264 -6.202 1.00 1.00 C ATOM 642 C SER A 118 -9.012 15.023 -7.103 1.00 1.00 C ATOM 643 O SER A 118 -9.936 14.213 -7.004 1.00 1.00 O ATOM 644 CB SER A 118 -9.763 17.397 -6.877 1.00 1.00 C ATOM 645 OG SER A 118 -9.882 18.518 -6.017 1.00 1.00 O ATOM 0 H SER A 118 -7.330 17.575 -6.264 1.00 1.00 H new ATOM 0 HA SER A 118 -9.444 16.016 -5.250 1.00 1.00 H new ATOM 0 HB2 SER A 118 -9.263 17.693 -7.799 1.00 1.00 H new ATOM 0 HB3 SER A 118 -10.755 17.039 -7.153 1.00 1.00 H new ATOM 0 HG SER A 118 -9.090 19.088 -6.111 1.00 1.00 H new ATOM 651 N TRP A 119 -7.997 14.841 -7.952 1.00 1.00 N ATOM 652 CA TRP A 119 -7.817 13.646 -8.781 1.00 1.00 C ATOM 653 C TRP A 119 -7.296 12.414 -8.006 1.00 1.00 C ATOM 654 O TRP A 119 -7.224 11.324 -8.586 1.00 1.00 O ATOM 655 CB TRP A 119 -6.838 13.940 -9.930 1.00 1.00 C ATOM 656 CG TRP A 119 -7.046 15.149 -10.797 1.00 1.00 C ATOM 657 CD1 TRP A 119 -8.215 15.783 -11.043 1.00 1.00 C ATOM 658 CD2 TRP A 119 -6.031 15.872 -11.564 1.00 1.00 C ATOM 659 NE1 TRP A 119 -7.992 16.865 -11.872 1.00 1.00 N ATOM 660 CE2 TRP A 119 -6.660 16.969 -12.226 1.00 1.00 C ATOM 661 CE3 TRP A 119 -4.644 15.706 -11.784 1.00 1.00 C ATOM 662 CZ2 TRP A 119 -5.952 17.864 -13.038 1.00 1.00 C ATOM 663 CZ3 TRP A 119 -3.924 16.590 -12.611 1.00 1.00 C ATOM 664 CH2 TRP A 119 -4.574 17.670 -13.231 1.00 1.00 C ATOM 0 H TRP A 119 -7.262 15.535 -8.085 1.00 1.00 H new ATOM 0 HA TRP A 119 -8.811 13.401 -9.155 1.00 1.00 H new ATOM 0 HB2 TRP A 119 -5.841 14.019 -9.496 1.00 1.00 H new ATOM 0 HB3 TRP A 119 -6.833 13.068 -10.584 1.00 1.00 H new ATOM 0 HD1 TRP A 119 -9.177 15.488 -10.651 1.00 1.00 H new ATOM 0 HE1 TRP A 119 -8.720 17.508 -12.184 1.00 1.00 H new ATOM 0 HE3 TRP A 119 -4.127 14.886 -11.309 1.00 1.00 H new ATOM 0 HZ2 TRP A 119 -6.459 18.693 -13.510 1.00 1.00 H new ATOM 0 HZ3 TRP A 119 -2.867 16.437 -12.769 1.00 1.00 H new ATOM 0 HH2 TRP A 119 -4.015 18.351 -13.856 1.00 1.00 H new ATOM 675 N ALA A 120 -6.886 12.554 -6.738 1.00 1.00 N ATOM 676 CA ALA A 120 -6.252 11.483 -5.990 1.00 1.00 C ATOM 677 C ALA A 120 -7.197 10.339 -5.583 1.00 1.00 C ATOM 678 O ALA A 120 -8.429 10.413 -5.611 1.00 1.00 O ATOM 679 CB ALA A 120 -5.524 12.040 -4.756 1.00 1.00 C ATOM 0 H ALA A 120 -6.989 13.420 -6.209 1.00 1.00 H new ATOM 0 HA ALA A 120 -5.533 11.039 -6.678 1.00 1.00 H new ATOM 0 HB1 ALA A 120 -5.056 11.221 -4.209 1.00 1.00 H new ATOM 0 HB2 ALA A 120 -4.759 12.748 -5.074 1.00 1.00 H new ATOM 0 HB3 ALA A 120 -6.240 12.546 -4.108 1.00 1.00 H new ATOM 685 N THR A 121 -6.527 9.296 -5.117 1.00 1.00 N ATOM 686 CA THR A 121 -7.014 7.978 -4.695 1.00 1.00 C ATOM 687 C THR A 121 -6.194 7.530 -3.496 1.00 1.00 C ATOM 688 O THR A 121 -4.980 7.690 -3.491 1.00 1.00 O ATOM 689 CB THR A 121 -6.801 6.979 -5.836 1.00 1.00 C ATOM 690 OG1 THR A 121 -7.488 7.384 -7.007 1.00 1.00 O ATOM 691 CG2 THR A 121 -7.332 5.599 -5.453 1.00 1.00 C ATOM 0 H THR A 121 -5.514 9.353 -5.011 1.00 1.00 H new ATOM 0 HA THR A 121 -8.072 8.029 -4.439 1.00 1.00 H new ATOM 0 HB THR A 121 -5.728 6.941 -6.023 1.00 1.00 H new ATOM 0 HG1 THR A 121 -7.333 6.729 -7.720 1.00 1.00 H new ATOM 0 HG21 THR A 121 -7.170 4.905 -6.278 1.00 1.00 H new ATOM 0 HG22 THR A 121 -6.806 5.240 -4.568 1.00 1.00 H new ATOM 0 HG23 THR A 121 -8.399 5.666 -5.239 1.00 1.00 H new ATOM 699 N LEU A 122 -6.830 6.921 -2.500 1.00 1.00 N ATOM 700 CA LEU A 122 -6.190 6.473 -1.262 1.00 1.00 C ATOM 701 C LEU A 122 -5.851 4.981 -1.358 1.00 1.00 C ATOM 702 O LEU A 122 -6.723 4.156 -1.634 1.00 1.00 O ATOM 703 CB LEU A 122 -7.147 6.776 -0.096 1.00 1.00 C ATOM 704 CG LEU A 122 -6.751 6.151 1.258 1.00 1.00 C ATOM 705 CD1 LEU A 122 -5.380 6.604 1.763 1.00 1.00 C ATOM 706 CD2 LEU A 122 -7.786 6.508 2.321 1.00 1.00 C ATOM 0 H LEU A 122 -7.829 6.719 -2.530 1.00 1.00 H new ATOM 0 HA LEU A 122 -5.251 7.000 -1.093 1.00 1.00 H new ATOM 0 HB2 LEU A 122 -7.214 7.857 0.027 1.00 1.00 H new ATOM 0 HB3 LEU A 122 -8.143 6.423 -0.363 1.00 1.00 H new ATOM 0 HG LEU A 122 -6.707 5.076 1.086 1.00 1.00 H new ATOM 0 HD11 LEU A 122 -5.168 6.125 2.719 1.00 1.00 H new ATOM 0 HD12 LEU A 122 -4.615 6.324 1.039 1.00 1.00 H new ATOM 0 HD13 LEU A 122 -5.379 7.686 1.891 1.00 1.00 H new ATOM 0 HD21 LEU A 122 -7.498 6.063 3.273 1.00 1.00 H new ATOM 0 HD22 LEU A 122 -7.838 7.591 2.428 1.00 1.00 H new ATOM 0 HD23 LEU A 122 -8.762 6.125 2.022 1.00 1.00 H new ATOM 718 N LEU A 123 -4.586 4.649 -1.099 1.00 1.00 N ATOM 719 CA LEU A 123 -4.018 3.307 -1.185 1.00 1.00 C ATOM 720 C LEU A 123 -3.338 2.912 0.137 1.00 1.00 C ATOM 721 O LEU A 123 -2.417 3.566 0.624 1.00 1.00 O ATOM 722 CB LEU A 123 -3.046 3.250 -2.379 1.00 1.00 C ATOM 723 CG LEU A 123 -3.691 3.570 -3.734 1.00 1.00 C ATOM 724 CD1 LEU A 123 -2.614 3.481 -4.808 1.00 1.00 C ATOM 725 CD2 LEU A 123 -4.801 2.588 -4.120 1.00 1.00 C ATOM 0 H LEU A 123 -3.898 5.344 -0.810 1.00 1.00 H new ATOM 0 HA LEU A 123 -4.813 2.580 -1.352 1.00 1.00 H new ATOM 0 HB2 LEU A 123 -2.231 3.952 -2.203 1.00 1.00 H new ATOM 0 HB3 LEU A 123 -2.605 2.254 -2.426 1.00 1.00 H new ATOM 0 HG LEU A 123 -4.131 4.564 -3.653 1.00 1.00 H new ATOM 0 HD11 LEU A 123 -3.051 3.705 -5.781 1.00 1.00 H new ATOM 0 HD12 LEU A 123 -1.824 4.200 -4.591 1.00 1.00 H new ATOM 0 HD13 LEU A 123 -2.196 2.475 -4.821 1.00 1.00 H new ATOM 0 HD21 LEU A 123 -5.216 2.870 -5.088 1.00 1.00 H new ATOM 0 HD22 LEU A 123 -4.390 1.580 -4.181 1.00 1.00 H new ATOM 0 HD23 LEU A 123 -5.588 2.614 -3.366 1.00 1.00 H new