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=-0.081) USER MOD Set 1.2: A 121 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 87 ASN : amide:sc= 1.79 K(o=1.9,f=-8.7!) USER MOD Set 2.2: A 90 THR OG1 : rot 170:sc= 0.0867 USER MOD Single : A 81 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 83 LYS NZ :NH3+ -146:sc= 1.21 (180deg=1.01) USER MOD Single : A 85 TYR OH : rot 1:sc= -0.43 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= 0.133 USER MOD Single : A 97 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.046) USER MOD Single : A 100 ASN : amide:sc= -0.185 K(o=-0.18,f=-1.3) 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= 1.22 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 79 -1.105 6.766 9.566 1.00 1.00 N ATOM 2 CA ALA A 79 0.082 6.171 8.893 1.00 1.00 C ATOM 3 C ALA A 79 0.369 6.873 7.565 1.00 1.00 C ATOM 4 O ALA A 79 -0.527 7.466 6.977 1.00 1.00 O ATOM 5 CB ALA A 79 -0.155 4.665 8.678 1.00 1.00 C ATOM 0 HA ALA A 79 0.956 6.308 9.529 1.00 1.00 H new ATOM 0 HB1 ALA A 79 0.713 4.227 8.185 1.00 1.00 H new ATOM 0 HB2 ALA A 79 -0.309 4.180 9.642 1.00 1.00 H new ATOM 0 HB3 ALA A 79 -1.037 4.521 8.055 1.00 1.00 H new ATOM 11 N ARG A 80 1.611 6.796 7.073 1.00 1.00 N ATOM 12 CA ARG A 80 2.076 7.323 5.766 1.00 1.00 C ATOM 13 C ARG A 80 1.454 6.603 4.548 1.00 1.00 C ATOM 14 O ARG A 80 2.143 5.969 3.753 1.00 1.00 O ATOM 15 CB ARG A 80 3.619 7.345 5.738 1.00 1.00 C ATOM 16 CG ARG A 80 4.156 8.389 6.729 1.00 1.00 C ATOM 17 CD ARG A 80 3.899 9.834 6.272 1.00 1.00 C ATOM 18 NE ARG A 80 3.170 10.622 7.293 1.00 1.00 N ATOM 19 CZ ARG A 80 3.716 11.243 8.322 1.00 1.00 C ATOM 20 NH1 ARG A 80 4.970 11.145 8.624 1.00 1.00 N ATOM 21 NH2 ARG A 80 3.044 12.041 9.090 1.00 1.00 N ATOM 0 H ARG A 80 2.363 6.344 7.594 1.00 1.00 H new ATOM 0 HA ARG A 80 1.715 8.347 5.671 1.00 1.00 H new ATOM 0 HB2 ARG A 80 4.008 6.359 5.992 1.00 1.00 H new ATOM 0 HB3 ARG A 80 3.968 7.576 4.731 1.00 1.00 H new ATOM 0 HG2 ARG A 80 3.690 8.233 7.702 1.00 1.00 H new ATOM 0 HG3 ARG A 80 5.228 8.240 6.861 1.00 1.00 H new ATOM 0 HD2 ARG A 80 4.850 10.319 6.052 1.00 1.00 H new ATOM 0 HD3 ARG A 80 3.325 9.824 5.345 1.00 1.00 H new ATOM 0 HE ARG A 80 2.157 10.691 7.192 1.00 1.00 H new ATOM 0 HH11 ARG A 80 5.588 10.566 8.055 1.00 1.00 H new ATOM 0 HH12 ARG A 80 5.341 11.647 9.431 1.00 1.00 H new ATOM 0 HH21 ARG A 80 2.054 12.209 8.910 1.00 1.00 H new ATOM 0 HH22 ARG A 80 3.505 12.501 9.875 1.00 1.00 H new ATOM 35 N LYS A 81 0.124 6.669 4.441 1.00 1.00 N ATOM 36 CA LYS A 81 -0.733 6.181 3.366 1.00 1.00 C ATOM 37 C LYS A 81 -0.297 6.767 2.030 1.00 1.00 C ATOM 38 O LYS A 81 0.006 7.951 1.896 1.00 1.00 O ATOM 39 CB LYS A 81 -2.184 6.606 3.668 1.00 1.00 C ATOM 40 CG LYS A 81 -2.818 5.837 4.841 1.00 1.00 C ATOM 41 CD LYS A 81 -3.863 6.690 5.577 1.00 1.00 C ATOM 42 CE LYS A 81 -4.658 5.814 6.559 1.00 1.00 C ATOM 43 NZ LYS A 81 -5.447 6.641 7.517 1.00 1.00 N ATOM 0 H LYS A 81 -0.429 7.108 5.177 1.00 1.00 H new ATOM 0 HA LYS A 81 -0.660 5.095 3.306 1.00 1.00 H new ATOM 0 HB2 LYS A 81 -2.203 7.673 3.891 1.00 1.00 H new ATOM 0 HB3 LYS A 81 -2.791 6.456 2.775 1.00 1.00 H new ATOM 0 HG2 LYS A 81 -3.287 4.926 4.469 1.00 1.00 H new ATOM 0 HG3 LYS A 81 -2.039 5.531 5.540 1.00 1.00 H new ATOM 0 HD2 LYS A 81 -3.370 7.499 6.116 1.00 1.00 H new ATOM 0 HD3 LYS A 81 -4.540 7.151 4.858 1.00 1.00 H new ATOM 0 HE2 LYS A 81 -5.330 5.160 6.003 1.00 1.00 H new ATOM 0 HE3 LYS A 81 -3.972 5.171 7.111 1.00 1.00 H new ATOM 0 HZ1 LYS A 81 -5.971 6.018 8.164 1.00 1.00 H new ATOM 0 HZ2 LYS A 81 -4.803 7.247 8.065 1.00 1.00 H new ATOM 0 HZ3 LYS A 81 -6.118 7.236 6.991 1.00 1.00 H new ATOM 57 N VAL A 82 -0.291 5.888 1.045 1.00 1.00 N ATOM 58 CA VAL A 82 -0.087 6.216 -0.364 1.00 1.00 C ATOM 59 C VAL A 82 -1.349 6.814 -0.969 1.00 1.00 C ATOM 60 O VAL A 82 -2.447 6.281 -0.796 1.00 1.00 O ATOM 61 CB VAL A 82 0.258 4.953 -1.182 1.00 1.00 C ATOM 62 CG1 VAL A 82 0.399 5.248 -2.685 1.00 1.00 C ATOM 63 CG2 VAL A 82 1.538 4.307 -0.650 1.00 1.00 C ATOM 0 H VAL A 82 -0.432 4.890 1.204 1.00 1.00 H new ATOM 0 HA VAL A 82 0.734 6.932 -0.405 1.00 1.00 H new ATOM 0 HB VAL A 82 -0.575 4.259 -1.065 1.00 1.00 H new ATOM 0 HG11 VAL A 82 0.642 4.327 -3.215 1.00 1.00 H new ATOM 0 HG12 VAL A 82 -0.540 5.650 -3.067 1.00 1.00 H new ATOM 0 HG13 VAL A 82 1.195 5.977 -2.840 1.00 1.00 H new ATOM 0 HG21 VAL A 82 1.768 3.418 -1.237 1.00 1.00 H new ATOM 0 HG22 VAL A 82 2.362 5.016 -0.727 1.00 1.00 H new ATOM 0 HG23 VAL A 82 1.397 4.026 0.394 1.00 1.00 H new ATOM 73 N LYS A 83 -1.187 7.884 -1.743 1.00 1.00 N ATOM 74 CA LYS A 83 -2.217 8.426 -2.608 1.00 1.00 C ATOM 75 C LYS A 83 -1.728 8.297 -4.044 1.00 1.00 C ATOM 76 O LYS A 83 -0.631 8.732 -4.400 1.00 1.00 O ATOM 77 CB LYS A 83 -2.623 9.861 -2.229 1.00 1.00 C ATOM 78 CG LYS A 83 -4.123 9.929 -1.958 1.00 1.00 C ATOM 79 CD LYS A 83 -4.469 11.154 -1.122 1.00 1.00 C ATOM 80 CE LYS A 83 -3.820 12.478 -1.533 1.00 1.00 C ATOM 81 NZ LYS A 83 -4.088 13.535 -0.535 1.00 1.00 N ATOM 0 H LYS A 83 -0.312 8.407 -1.783 1.00 1.00 H new ATOM 0 HA LYS A 83 -3.139 7.857 -2.487 1.00 1.00 H new ATOM 0 HB2 LYS A 83 -2.071 10.182 -1.345 1.00 1.00 H new ATOM 0 HB3 LYS A 83 -2.360 10.546 -3.035 1.00 1.00 H new ATOM 0 HG2 LYS A 83 -4.666 9.963 -2.902 1.00 1.00 H new ATOM 0 HG3 LYS A 83 -4.444 9.026 -1.438 1.00 1.00 H new ATOM 0 HD2 LYS A 83 -5.551 11.285 -1.144 1.00 1.00 H new ATOM 0 HD3 LYS A 83 -4.194 10.948 -0.088 1.00 1.00 H new ATOM 0 HE2 LYS A 83 -2.744 12.341 -1.642 1.00 1.00 H new ATOM 0 HE3 LYS A 83 -4.202 12.787 -2.506 1.00 1.00 H new ATOM 0 HZ1 LYS A 83 -4.181 14.452 -1.017 1.00 1.00 H new ATOM 0 HZ2 LYS A 83 -4.971 13.319 -0.029 1.00 1.00 H new ATOM 0 HZ3 LYS A 83 -3.301 13.579 0.144 1.00 1.00 H new ATOM 95 N GLN A 84 -2.511 7.593 -4.850 1.00 1.00 N ATOM 96 CA GLN A 84 -2.344 7.562 -6.278 1.00 1.00 C ATOM 97 C GLN A 84 -2.941 8.869 -6.779 1.00 1.00 C ATOM 98 O GLN A 84 -3.936 9.356 -6.248 1.00 1.00 O ATOM 99 CB GLN A 84 -3.026 6.312 -6.870 1.00 1.00 C ATOM 100 CG GLN A 84 -3.747 6.504 -8.208 1.00 1.00 C ATOM 101 CD GLN A 84 -4.286 5.176 -8.741 1.00 1.00 C ATOM 102 OE1 GLN A 84 -5.470 4.876 -8.668 1.00 1.00 O ATOM 103 NE2 GLN A 84 -3.441 4.315 -9.273 1.00 1.00 N ATOM 0 H GLN A 84 -3.288 7.023 -4.516 1.00 1.00 H new ATOM 0 HA GLN A 84 -1.301 7.485 -6.585 1.00 1.00 H new ATOM 0 HB2 GLN A 84 -2.270 5.537 -6.996 1.00 1.00 H new ATOM 0 HB3 GLN A 84 -3.747 5.938 -6.143 1.00 1.00 H new ATOM 0 HG2 GLN A 84 -4.569 7.209 -8.083 1.00 1.00 H new ATOM 0 HG3 GLN A 84 -3.061 6.939 -8.935 1.00 1.00 H new ATOM 0 HE21 GLN A 84 -2.451 4.549 -9.342 1.00 1.00 H new ATOM 0 HE22 GLN A 84 -3.778 3.415 -9.616 1.00 1.00 H new ATOM 112 N TYR A 85 -2.363 9.393 -7.845 1.00 1.00 N ATOM 113 CA TYR A 85 -2.868 10.551 -8.570 1.00 1.00 C ATOM 114 C TYR A 85 -2.934 10.182 -10.052 1.00 1.00 C ATOM 115 O TYR A 85 -2.024 9.522 -10.551 1.00 1.00 O ATOM 116 CB TYR A 85 -1.952 11.759 -8.316 1.00 1.00 C ATOM 117 CG TYR A 85 -1.723 12.133 -6.866 1.00 1.00 C ATOM 118 CD1 TYR A 85 -2.604 13.030 -6.236 1.00 1.00 C ATOM 119 CD2 TYR A 85 -0.608 11.633 -6.165 1.00 1.00 C ATOM 120 CE1 TYR A 85 -2.374 13.447 -4.911 1.00 1.00 C ATOM 121 CE2 TYR A 85 -0.372 12.039 -4.839 1.00 1.00 C ATOM 122 CZ TYR A 85 -1.255 12.947 -4.208 1.00 1.00 C ATOM 123 OH TYR A 85 -1.035 13.326 -2.920 1.00 1.00 O ATOM 0 H TYR A 85 -1.504 9.015 -8.244 1.00 1.00 H new ATOM 0 HA TYR A 85 -3.866 10.829 -8.230 1.00 1.00 H new ATOM 0 HB2 TYR A 85 -0.984 11.557 -8.774 1.00 1.00 H new ATOM 0 HB3 TYR A 85 -2.374 12.623 -8.830 1.00 1.00 H new ATOM 0 HD1 TYR A 85 -3.464 13.402 -6.773 1.00 1.00 H new ATOM 0 HD2 TYR A 85 0.065 10.938 -6.645 1.00 1.00 H new ATOM 0 HE1 TYR A 85 -3.048 14.144 -4.435 1.00 1.00 H new ATOM 0 HE2 TYR A 85 0.484 11.657 -4.302 1.00 1.00 H new ATOM 0 HH TYR A 85 -1.750 13.931 -2.630 1.00 1.00 H new ATOM 133 N LYS A 86 -3.983 10.602 -10.761 1.00 1.00 N ATOM 134 CA LYS A 86 -4.189 10.332 -12.194 1.00 1.00 C ATOM 135 C LYS A 86 -4.582 11.620 -12.907 1.00 1.00 C ATOM 136 O LYS A 86 -5.484 12.317 -12.459 1.00 1.00 O ATOM 137 CB LYS A 86 -5.252 9.231 -12.349 1.00 1.00 C ATOM 138 CG LYS A 86 -5.654 9.013 -13.819 1.00 1.00 C ATOM 139 CD LYS A 86 -6.444 7.706 -13.973 1.00 1.00 C ATOM 140 CE LYS A 86 -6.748 7.444 -15.456 1.00 1.00 C ATOM 141 NZ LYS A 86 -7.562 6.211 -15.639 1.00 1.00 N ATOM 0 H LYS A 86 -4.735 11.154 -10.348 1.00 1.00 H new ATOM 0 HA LYS A 86 -3.268 9.976 -12.655 1.00 1.00 H new ATOM 0 HB2 LYS A 86 -4.869 8.298 -11.937 1.00 1.00 H new ATOM 0 HB3 LYS A 86 -6.135 9.497 -11.768 1.00 1.00 H new ATOM 0 HG2 LYS A 86 -6.257 9.852 -14.165 1.00 1.00 H new ATOM 0 HG3 LYS A 86 -4.762 8.982 -14.445 1.00 1.00 H new ATOM 0 HD2 LYS A 86 -5.872 6.876 -13.559 1.00 1.00 H new ATOM 0 HD3 LYS A 86 -7.374 7.766 -13.408 1.00 1.00 H new ATOM 0 HE2 LYS A 86 -7.280 8.298 -15.875 1.00 1.00 H new ATOM 0 HE3 LYS A 86 -5.813 7.349 -16.008 1.00 1.00 H new ATOM 0 HZ1 LYS A 86 -7.748 6.065 -16.652 1.00 1.00 H new ATOM 0 HZ2 LYS A 86 -7.043 5.393 -15.261 1.00 1.00 H new ATOM 0 HZ3 LYS A 86 -8.464 6.312 -15.132 1.00 1.00 H new ATOM 155 N ASN A 87 -3.905 11.943 -14.002 1.00 1.00 N ATOM 156 CA ASN A 87 -4.074 13.214 -14.696 1.00 1.00 C ATOM 157 C ASN A 87 -5.083 13.097 -15.858 1.00 1.00 C ATOM 158 O ASN A 87 -4.764 12.474 -16.879 1.00 1.00 O ATOM 159 CB ASN A 87 -2.689 13.671 -15.159 1.00 1.00 C ATOM 160 CG ASN A 87 -2.684 15.063 -15.755 1.00 1.00 C ATOM 161 OD1 ASN A 87 -3.652 15.535 -16.335 1.00 1.00 O ATOM 162 ND2 ASN A 87 -1.608 15.783 -15.592 1.00 1.00 N ATOM 0 H ASN A 87 -3.219 11.326 -14.437 1.00 1.00 H new ATOM 0 HA ASN A 87 -4.498 13.963 -14.027 1.00 1.00 H new ATOM 0 HB2 ASN A 87 -2.003 13.644 -14.312 1.00 1.00 H new ATOM 0 HB3 ASN A 87 -2.310 12.966 -15.899 1.00 1.00 H new ATOM 0 HD21 ASN A 87 -1.575 16.738 -15.948 1.00 1.00 H new ATOM 0 HD22 ASN A 87 -0.800 15.391 -15.108 1.00 1.00 H new ATOM 169 N PRO A 88 -6.277 13.716 -15.765 1.00 1.00 N ATOM 170 CA PRO A 88 -7.300 13.654 -16.813 1.00 1.00 C ATOM 171 C PRO A 88 -6.900 14.344 -18.135 1.00 1.00 C ATOM 172 O PRO A 88 -7.535 14.090 -19.161 1.00 1.00 O ATOM 173 CB PRO A 88 -8.562 14.268 -16.190 1.00 1.00 C ATOM 174 CG PRO A 88 -8.037 15.179 -15.081 1.00 1.00 C ATOM 175 CD PRO A 88 -6.778 14.459 -14.617 1.00 1.00 C ATOM 0 HA PRO A 88 -7.457 12.620 -17.120 1.00 1.00 H new ATOM 0 HB2 PRO A 88 -9.135 14.830 -16.927 1.00 1.00 H new ATOM 0 HB3 PRO A 88 -9.223 13.498 -15.792 1.00 1.00 H new ATOM 0 HG2 PRO A 88 -7.817 16.180 -15.451 1.00 1.00 H new ATOM 0 HG3 PRO A 88 -8.760 15.290 -14.273 1.00 1.00 H new ATOM 0 HD2 PRO A 88 -6.033 15.171 -14.261 1.00 1.00 H new ATOM 0 HD3 PRO A 88 -6.999 13.788 -13.787 1.00 1.00 H new ATOM 183 N HIS A 89 -5.852 15.182 -18.142 1.00 1.00 N ATOM 184 CA HIS A 89 -5.342 15.873 -19.339 1.00 1.00 C ATOM 185 C HIS A 89 -4.275 15.083 -20.120 1.00 1.00 C ATOM 186 O HIS A 89 -4.074 15.360 -21.303 1.00 1.00 O ATOM 187 CB HIS A 89 -4.805 17.260 -18.942 1.00 1.00 C ATOM 188 CG HIS A 89 -5.811 18.090 -18.186 1.00 1.00 C ATOM 189 ND1 HIS A 89 -6.888 18.762 -18.739 1.00 1.00 N ATOM 190 CD2 HIS A 89 -5.837 18.296 -16.833 1.00 1.00 C ATOM 191 CE1 HIS A 89 -7.551 19.380 -17.741 1.00 1.00 C ATOM 192 NE2 HIS A 89 -6.928 19.112 -16.575 1.00 1.00 N ATOM 0 H HIS A 89 -5.323 15.404 -17.298 1.00 1.00 H new ATOM 0 HA HIS A 89 -6.185 15.971 -20.022 1.00 1.00 H new ATOM 0 HB2 HIS A 89 -3.912 17.135 -18.329 1.00 1.00 H new ATOM 0 HB3 HIS A 89 -4.502 17.797 -19.841 1.00 1.00 H new ATOM 0 HD2 HIS A 89 -5.142 17.900 -16.107 1.00 1.00 H new ATOM 0 HE1 HIS A 89 -8.435 19.989 -17.856 1.00 1.00 H new ATOM 0 HE2 HIS A 89 -7.212 19.453 -15.657 1.00 1.00 H new ATOM 201 N THR A 90 -3.605 14.106 -19.494 1.00 1.00 N ATOM 202 CA THR A 90 -2.446 13.388 -20.083 1.00 1.00 C ATOM 203 C THR A 90 -2.533 11.857 -20.017 1.00 1.00 C ATOM 204 O THR A 90 -1.866 11.179 -20.801 1.00 1.00 O ATOM 205 CB THR A 90 -1.136 13.800 -19.391 1.00 1.00 C ATOM 206 OG1 THR A 90 -1.141 13.338 -18.058 1.00 1.00 O ATOM 207 CG2 THR A 90 -0.933 15.309 -19.325 1.00 1.00 C ATOM 0 H THR A 90 -3.847 13.783 -18.557 1.00 1.00 H new ATOM 0 HA THR A 90 -2.464 13.679 -21.133 1.00 1.00 H new ATOM 0 HB THR A 90 -0.335 13.362 -19.987 1.00 1.00 H new ATOM 0 HG1 THR A 90 -0.251 13.461 -17.666 1.00 1.00 H new ATOM 0 HG21 THR A 90 0.010 15.528 -18.824 1.00 1.00 H new ATOM 0 HG22 THR A 90 -0.911 15.718 -20.335 1.00 1.00 H new ATOM 0 HG23 THR A 90 -1.753 15.762 -18.768 1.00 1.00 H new ATOM 215 N GLY A 91 -3.343 11.296 -19.113 1.00 1.00 N ATOM 216 CA GLY A 91 -3.408 9.849 -18.860 1.00 1.00 C ATOM 217 C GLY A 91 -2.218 9.290 -18.059 1.00 1.00 C ATOM 218 O GLY A 91 -2.075 8.072 -17.945 1.00 1.00 O ATOM 0 H GLY A 91 -3.980 11.838 -18.529 1.00 1.00 H new ATOM 0 HA2 GLY A 91 -4.329 9.628 -18.321 1.00 1.00 H new ATOM 0 HA3 GLY A 91 -3.464 9.327 -19.815 1.00 1.00 H new ATOM 222 N GLU A 92 -1.355 10.150 -17.507 1.00 1.00 N ATOM 223 CA GLU A 92 -0.314 9.787 -16.565 1.00 1.00 C ATOM 224 C GLU A 92 -0.944 9.460 -15.206 1.00 1.00 C ATOM 225 O GLU A 92 -1.932 10.059 -14.779 1.00 1.00 O ATOM 226 CB GLU A 92 0.657 10.961 -16.358 1.00 1.00 C ATOM 227 CG GLU A 92 1.535 11.318 -17.560 1.00 1.00 C ATOM 228 CD GLU A 92 2.393 12.571 -17.273 1.00 1.00 C ATOM 229 OE1 GLU A 92 1.849 13.610 -16.824 1.00 1.00 O ATOM 230 OE2 GLU A 92 3.626 12.519 -17.511 1.00 1.00 O ATOM 0 H GLU A 92 -1.370 11.148 -17.717 1.00 1.00 H new ATOM 0 HA GLU A 92 0.221 8.926 -16.965 1.00 1.00 H new ATOM 0 HB2 GLU A 92 0.078 11.842 -16.080 1.00 1.00 H new ATOM 0 HB3 GLU A 92 1.306 10.727 -15.514 1.00 1.00 H new ATOM 0 HG2 GLU A 92 2.185 10.477 -17.802 1.00 1.00 H new ATOM 0 HG3 GLU A 92 0.907 11.496 -18.433 1.00 1.00 H new ATOM 237 N VAL A 93 -0.298 8.551 -14.494 1.00 1.00 N ATOM 238 CA VAL A 93 -0.599 8.142 -13.122 1.00 1.00 C ATOM 239 C VAL A 93 0.695 8.108 -12.303 1.00 1.00 C ATOM 240 O VAL A 93 1.794 7.897 -12.822 1.00 1.00 O ATOM 241 CB VAL A 93 -1.282 6.764 -13.113 1.00 1.00 C ATOM 242 CG1 VAL A 93 -1.813 6.333 -11.729 1.00 1.00 C ATOM 243 CG2 VAL A 93 -2.469 6.719 -14.088 1.00 1.00 C ATOM 0 H VAL A 93 0.500 8.045 -14.878 1.00 1.00 H new ATOM 0 HA VAL A 93 -1.283 8.862 -12.674 1.00 1.00 H new ATOM 0 HB VAL A 93 -0.493 6.075 -13.414 1.00 1.00 H new ATOM 0 HG11 VAL A 93 -2.280 5.351 -11.808 1.00 1.00 H new ATOM 0 HG12 VAL A 93 -0.986 6.285 -11.021 1.00 1.00 H new ATOM 0 HG13 VAL A 93 -2.549 7.058 -11.380 1.00 1.00 H new ATOM 0 HG21 VAL A 93 -2.929 5.731 -14.056 1.00 1.00 H new ATOM 0 HG22 VAL A 93 -3.204 7.471 -13.801 1.00 1.00 H new ATOM 0 HG23 VAL A 93 -2.117 6.923 -15.099 1.00 1.00 H new ATOM 253 N ILE A 94 0.535 8.301 -10.999 1.00 1.00 N ATOM 254 CA ILE A 94 1.571 8.291 -9.963 1.00 1.00 C ATOM 255 C ILE A 94 0.998 7.675 -8.684 1.00 1.00 C ATOM 256 O ILE A 94 -0.215 7.549 -8.526 1.00 1.00 O ATOM 257 CB ILE A 94 2.101 9.709 -9.613 1.00 1.00 C ATOM 258 CG1 ILE A 94 1.515 10.874 -10.438 1.00 1.00 C ATOM 259 CG2 ILE A 94 3.638 9.731 -9.666 1.00 1.00 C ATOM 260 CD1 ILE A 94 1.920 12.237 -9.875 1.00 1.00 C ATOM 0 H ILE A 94 -0.388 8.482 -10.605 1.00 1.00 H new ATOM 0 HA ILE A 94 2.403 7.710 -10.360 1.00 1.00 H new ATOM 0 HB ILE A 94 1.746 9.892 -8.599 1.00 1.00 H new ATOM 0 HG12 ILE A 94 1.854 10.793 -11.471 1.00 1.00 H new ATOM 0 HG13 ILE A 94 0.428 10.797 -10.453 1.00 1.00 H new ATOM 0 HG21 ILE A 94 3.996 10.730 -9.419 1.00 1.00 H new ATOM 0 HG22 ILE A 94 4.037 9.014 -8.948 1.00 1.00 H new ATOM 0 HG23 ILE A 94 3.971 9.464 -10.669 1.00 1.00 H new ATOM 0 HD11 ILE A 94 1.485 13.027 -10.487 1.00 1.00 H new ATOM 0 HD12 ILE A 94 1.558 12.330 -8.851 1.00 1.00 H new ATOM 0 HD13 ILE A 94 3.006 12.327 -9.885 1.00 1.00 H new ATOM 272 N GLU A 95 1.887 7.389 -7.741 1.00 1.00 N ATOM 273 CA GLU A 95 1.640 6.920 -6.375 1.00 1.00 C ATOM 274 C GLU A 95 2.738 7.465 -5.454 1.00 1.00 C ATOM 275 O GLU A 95 3.923 7.211 -5.685 1.00 1.00 O ATOM 276 CB GLU A 95 1.705 5.388 -6.339 1.00 1.00 C ATOM 277 CG GLU A 95 0.398 4.734 -6.777 1.00 1.00 C ATOM 278 CD GLU A 95 0.538 3.201 -6.890 1.00 1.00 C ATOM 279 OE1 GLU A 95 0.836 2.530 -5.874 1.00 1.00 O ATOM 280 OE2 GLU A 95 0.356 2.658 -8.008 1.00 1.00 O ATOM 0 H GLU A 95 2.886 7.486 -7.924 1.00 1.00 H new ATOM 0 HA GLU A 95 0.658 7.262 -6.049 1.00 1.00 H new ATOM 0 HB2 GLU A 95 2.512 5.047 -6.987 1.00 1.00 H new ATOM 0 HB3 GLU A 95 1.949 5.062 -5.328 1.00 1.00 H new ATOM 0 HG2 GLU A 95 -0.388 4.976 -6.062 1.00 1.00 H new ATOM 0 HG3 GLU A 95 0.090 5.143 -7.739 1.00 1.00 H new ATOM 287 N THR A 96 2.354 8.220 -4.424 1.00 1.00 N ATOM 288 CA THR A 96 3.291 8.844 -3.470 1.00 1.00 C ATOM 289 C THR A 96 2.653 8.889 -2.074 1.00 1.00 C ATOM 290 O THR A 96 1.428 8.868 -1.948 1.00 1.00 O ATOM 291 CB THR A 96 3.756 10.258 -3.919 1.00 1.00 C ATOM 292 OG1 THR A 96 3.057 11.273 -3.229 1.00 1.00 O ATOM 293 CG2 THR A 96 3.573 10.570 -5.415 1.00 1.00 C ATOM 0 H THR A 96 1.375 8.422 -4.221 1.00 1.00 H new ATOM 0 HA THR A 96 4.189 8.227 -3.439 1.00 1.00 H new ATOM 0 HB THR A 96 4.822 10.244 -3.692 1.00 1.00 H new ATOM 0 HG1 THR A 96 3.372 12.150 -3.531 1.00 1.00 H new ATOM 0 HG21 THR A 96 3.928 11.579 -5.622 1.00 1.00 H new ATOM 0 HG22 THR A 96 4.144 9.856 -6.008 1.00 1.00 H new ATOM 0 HG23 THR A 96 2.517 10.496 -5.676 1.00 1.00 H new ATOM 301 N LYS A 97 3.459 8.942 -1.011 1.00 1.00 N ATOM 302 CA LYS A 97 2.991 9.130 0.379 1.00 1.00 C ATOM 303 C LYS A 97 3.080 10.608 0.819 1.00 1.00 C ATOM 304 O LYS A 97 2.875 10.922 1.994 1.00 1.00 O ATOM 305 CB LYS A 97 3.804 8.231 1.324 1.00 1.00 C ATOM 306 CG LYS A 97 3.880 6.748 0.913 1.00 1.00 C ATOM 307 CD LYS A 97 4.955 5.990 1.712 1.00 1.00 C ATOM 308 CE LYS A 97 5.322 4.633 1.092 1.00 1.00 C ATOM 309 NZ LYS A 97 6.085 4.784 -0.184 1.00 1.00 N ATOM 0 H LYS A 97 4.473 8.855 -1.085 1.00 1.00 H new ATOM 0 HA LYS A 97 1.940 8.845 0.426 1.00 1.00 H new ATOM 0 HB2 LYS A 97 4.818 8.625 1.392 1.00 1.00 H new ATOM 0 HB3 LYS A 97 3.370 8.293 2.322 1.00 1.00 H new ATOM 0 HG2 LYS A 97 2.910 6.277 1.070 1.00 1.00 H new ATOM 0 HG3 LYS A 97 4.100 6.676 -0.152 1.00 1.00 H new ATOM 0 HD2 LYS A 97 5.851 6.606 1.779 1.00 1.00 H new ATOM 0 HD3 LYS A 97 4.599 5.833 2.730 1.00 1.00 H new ATOM 0 HE2 LYS A 97 5.916 4.059 1.803 1.00 1.00 H new ATOM 0 HE3 LYS A 97 4.412 4.063 0.904 1.00 1.00 H new ATOM 0 HZ1 LYS A 97 6.442 3.855 -0.487 1.00 1.00 H new ATOM 0 HZ2 LYS A 97 5.459 5.171 -0.919 1.00 1.00 H new ATOM 0 HZ3 LYS A 97 6.885 5.431 -0.035 1.00 1.00 H new ATOM 323 N GLY A 98 3.428 11.492 -0.120 1.00 1.00 N ATOM 324 CA GLY A 98 3.671 12.919 0.068 1.00 1.00 C ATOM 325 C GLY A 98 4.966 13.411 -0.582 1.00 1.00 C ATOM 326 O GLY A 98 5.575 12.727 -1.409 1.00 1.00 O ATOM 0 H GLY A 98 3.555 11.209 -1.092 1.00 1.00 H new ATOM 0 HA2 GLY A 98 2.832 13.479 -0.344 1.00 1.00 H new ATOM 0 HA3 GLY A 98 3.705 13.136 1.136 1.00 1.00 H new ATOM 330 N GLY A 99 5.377 14.611 -0.177 1.00 1.00 N ATOM 331 CA GLY A 99 6.673 15.205 -0.485 1.00 1.00 C ATOM 332 C GLY A 99 6.875 15.740 -1.911 1.00 1.00 C ATOM 333 O GLY A 99 6.086 15.528 -2.835 1.00 1.00 O ATOM 0 H GLY A 99 4.792 15.219 0.397 1.00 1.00 H new ATOM 0 HA2 GLY A 99 6.843 16.026 0.212 1.00 1.00 H new ATOM 0 HA3 GLY A 99 7.443 14.458 -0.292 1.00 1.00 H new ATOM 337 N ASN A 100 7.999 16.440 -2.071 1.00 1.00 N ATOM 338 CA ASN A 100 8.591 16.894 -3.325 1.00 1.00 C ATOM 339 C ASN A 100 8.856 15.667 -4.231 1.00 1.00 C ATOM 340 O ASN A 100 9.806 14.911 -4.018 1.00 1.00 O ATOM 341 CB ASN A 100 9.849 17.704 -2.937 1.00 1.00 C ATOM 342 CG ASN A 100 10.929 17.881 -3.994 1.00 1.00 C ATOM 343 OD1 ASN A 100 10.736 17.691 -5.188 1.00 1.00 O ATOM 344 ND2 ASN A 100 12.103 18.273 -3.549 1.00 1.00 N ATOM 0 H ASN A 100 8.559 16.724 -1.267 1.00 1.00 H new ATOM 0 HA ASN A 100 7.942 17.543 -3.913 1.00 1.00 H new ATOM 0 HB2 ASN A 100 9.525 18.695 -2.619 1.00 1.00 H new ATOM 0 HB3 ASN A 100 10.303 17.224 -2.070 1.00 1.00 H new ATOM 0 HD21 ASN A 100 12.872 18.424 -4.202 1.00 1.00 H new ATOM 0 HD22 ASN A 100 12.245 18.426 -2.551 1.00 1.00 H new ATOM 351 N HIS A 101 7.970 15.448 -5.216 1.00 1.00 N ATOM 352 CA HIS A 101 8.039 14.361 -6.210 1.00 1.00 C ATOM 353 C HIS A 101 7.854 14.941 -7.622 1.00 1.00 C ATOM 354 O HIS A 101 6.854 15.613 -7.869 1.00 1.00 O ATOM 355 CB HIS A 101 7.005 13.283 -5.838 1.00 1.00 C ATOM 356 CG HIS A 101 7.198 11.992 -6.598 1.00 1.00 C ATOM 357 ND1 HIS A 101 8.172 11.030 -6.357 1.00 1.00 N ATOM 358 CD2 HIS A 101 6.459 11.575 -7.672 1.00 1.00 C ATOM 359 CE1 HIS A 101 8.020 10.052 -7.270 1.00 1.00 C ATOM 360 NE2 HIS A 101 6.988 10.360 -8.082 1.00 1.00 N ATOM 0 H HIS A 101 7.154 16.046 -5.348 1.00 1.00 H new ATOM 0 HA HIS A 101 9.016 13.879 -6.207 1.00 1.00 H new ATOM 0 HB2 HIS A 101 7.067 13.081 -4.769 1.00 1.00 H new ATOM 0 HB3 HIS A 101 6.003 13.666 -6.032 1.00 1.00 H new ATOM 0 HD2 HIS A 101 5.622 12.094 -8.116 1.00 1.00 H new ATOM 0 HE1 HIS A 101 8.628 9.162 -7.341 1.00 1.00 H new ATOM 0 HE2 HIS A 101 6.654 9.796 -8.864 1.00 1.00 H new ATOM 369 N LYS A 102 8.780 14.667 -8.554 1.00 1.00 N ATOM 370 CA LYS A 102 8.875 15.326 -9.881 1.00 1.00 C ATOM 371 C LYS A 102 7.555 15.494 -10.647 1.00 1.00 C ATOM 372 O LYS A 102 7.079 16.615 -10.764 1.00 1.00 O ATOM 373 CB LYS A 102 9.981 14.662 -10.708 1.00 1.00 C ATOM 374 CG LYS A 102 10.383 15.609 -11.853 1.00 1.00 C ATOM 375 CD LYS A 102 11.584 15.097 -12.642 1.00 1.00 C ATOM 376 CE LYS A 102 12.868 15.074 -11.802 1.00 1.00 C ATOM 377 NZ LYS A 102 14.048 14.640 -12.595 1.00 1.00 N ATOM 0 H LYS A 102 9.505 13.964 -8.409 1.00 1.00 H new ATOM 0 HA LYS A 102 9.148 16.363 -9.685 1.00 1.00 H new ATOM 0 HB2 LYS A 102 10.844 14.444 -10.078 1.00 1.00 H new ATOM 0 HB3 LYS A 102 9.632 13.711 -11.110 1.00 1.00 H new ATOM 0 HG2 LYS A 102 9.537 15.737 -12.528 1.00 1.00 H new ATOM 0 HG3 LYS A 102 10.615 16.592 -11.443 1.00 1.00 H new ATOM 0 HD2 LYS A 102 11.374 14.092 -13.007 1.00 1.00 H new ATOM 0 HD3 LYS A 102 11.737 15.729 -13.517 1.00 1.00 H new ATOM 0 HE2 LYS A 102 13.052 16.068 -11.394 1.00 1.00 H new ATOM 0 HE3 LYS A 102 12.734 14.402 -10.955 1.00 1.00 H new ATOM 0 HZ1 LYS A 102 14.893 14.639 -11.988 1.00 1.00 H new ATOM 0 HZ2 LYS A 102 13.885 13.681 -12.963 1.00 1.00 H new ATOM 0 HZ3 LYS A 102 14.193 15.296 -13.389 1.00 1.00 H new ATOM 391 N THR A 103 6.919 14.407 -11.098 1.00 1.00 N ATOM 392 CA THR A 103 5.696 14.491 -11.934 1.00 1.00 C ATOM 393 C THR A 103 4.552 15.215 -11.216 1.00 1.00 C ATOM 394 O THR A 103 3.886 16.072 -11.798 1.00 1.00 O ATOM 395 CB THR A 103 5.234 13.101 -12.397 1.00 1.00 C ATOM 396 OG1 THR A 103 6.316 12.431 -13.017 1.00 1.00 O ATOM 397 CG2 THR A 103 4.086 13.213 -13.398 1.00 1.00 C ATOM 0 H THR A 103 7.224 13.454 -10.903 1.00 1.00 H new ATOM 0 HA THR A 103 5.964 15.079 -12.812 1.00 1.00 H new ATOM 0 HB THR A 103 4.889 12.545 -11.525 1.00 1.00 H new ATOM 0 HG1 THR A 103 6.025 11.543 -13.312 1.00 1.00 H new ATOM 0 HG21 THR A 103 3.777 12.215 -13.710 1.00 1.00 H new ATOM 0 HG22 THR A 103 3.244 13.724 -12.931 1.00 1.00 H new ATOM 0 HG23 THR A 103 4.416 13.780 -14.268 1.00 1.00 H new ATOM 405 N LEU A 104 4.387 14.932 -9.918 1.00 1.00 N ATOM 406 CA LEU A 104 3.386 15.568 -9.056 1.00 1.00 C ATOM 407 C LEU A 104 3.582 17.097 -8.990 1.00 1.00 C ATOM 408 O LEU A 104 2.610 17.850 -9.063 1.00 1.00 O ATOM 409 CB LEU A 104 3.466 14.884 -7.673 1.00 1.00 C ATOM 410 CG LEU A 104 2.402 15.299 -6.643 1.00 1.00 C ATOM 411 CD1 LEU A 104 0.988 14.999 -7.133 1.00 1.00 C ATOM 412 CD2 LEU A 104 2.622 14.522 -5.346 1.00 1.00 C ATOM 0 H LEU A 104 4.957 14.241 -9.429 1.00 1.00 H new ATOM 0 HA LEU A 104 2.384 15.435 -9.463 1.00 1.00 H new ATOM 0 HB2 LEU A 104 3.397 13.806 -7.820 1.00 1.00 H new ATOM 0 HB3 LEU A 104 4.450 15.085 -7.248 1.00 1.00 H new ATOM 0 HG LEU A 104 2.502 16.373 -6.487 1.00 1.00 H new ATOM 0 HD11 LEU A 104 0.267 15.307 -6.376 1.00 1.00 H new ATOM 0 HD12 LEU A 104 0.800 15.545 -8.057 1.00 1.00 H new ATOM 0 HD13 LEU A 104 0.886 13.929 -7.317 1.00 1.00 H new ATOM 0 HD21 LEU A 104 1.869 14.815 -4.614 1.00 1.00 H new ATOM 0 HD22 LEU A 104 2.540 13.453 -5.544 1.00 1.00 H new ATOM 0 HD23 LEU A 104 3.614 14.743 -4.953 1.00 1.00 H new ATOM 424 N LYS A 105 4.837 17.570 -8.942 1.00 1.00 N ATOM 425 CA LYS A 105 5.174 19.004 -8.989 1.00 1.00 C ATOM 426 C LYS A 105 4.885 19.645 -10.346 1.00 1.00 C ATOM 427 O LYS A 105 4.478 20.803 -10.381 1.00 1.00 O ATOM 428 CB LYS A 105 6.646 19.227 -8.585 1.00 1.00 C ATOM 429 CG LYS A 105 6.925 19.063 -7.077 1.00 1.00 C ATOM 430 CD LYS A 105 6.240 20.089 -6.155 1.00 1.00 C ATOM 431 CE LYS A 105 6.480 21.546 -6.593 1.00 1.00 C ATOM 432 NZ LYS A 105 5.922 22.519 -5.611 1.00 1.00 N ATOM 0 H LYS A 105 5.654 16.964 -8.869 1.00 1.00 H new ATOM 0 HA LYS A 105 4.524 19.500 -8.269 1.00 1.00 H new ATOM 0 HB2 LYS A 105 7.272 18.525 -9.136 1.00 1.00 H new ATOM 0 HB3 LYS A 105 6.946 20.229 -8.891 1.00 1.00 H new ATOM 0 HG2 LYS A 105 6.611 18.064 -6.775 1.00 1.00 H new ATOM 0 HG3 LYS A 105 8.002 19.121 -6.917 1.00 1.00 H new ATOM 0 HD2 LYS A 105 5.168 19.893 -6.136 1.00 1.00 H new ATOM 0 HD3 LYS A 105 6.607 19.956 -5.137 1.00 1.00 H new ATOM 0 HE2 LYS A 105 7.550 21.719 -6.708 1.00 1.00 H new ATOM 0 HE3 LYS A 105 6.023 21.712 -7.569 1.00 1.00 H new ATOM 0 HZ1 LYS A 105 6.104 23.488 -5.941 1.00 1.00 H new ATOM 0 HZ2 LYS A 105 4.897 22.371 -5.520 1.00 1.00 H new ATOM 0 HZ3 LYS A 105 6.376 22.378 -4.686 1.00 1.00 H new ATOM 446 N GLU A 106 5.017 18.920 -11.459 1.00 1.00 N ATOM 447 CA GLU A 106 4.689 19.465 -12.783 1.00 1.00 C ATOM 448 C GLU A 106 3.193 19.675 -12.923 1.00 1.00 C ATOM 449 O GLU A 106 2.741 20.710 -13.397 1.00 1.00 O ATOM 450 CB GLU A 106 5.129 18.552 -13.930 1.00 1.00 C ATOM 451 CG GLU A 106 6.555 18.060 -13.770 1.00 1.00 C ATOM 452 CD GLU A 106 7.098 17.466 -15.084 1.00 1.00 C ATOM 453 OE1 GLU A 106 7.636 18.235 -15.920 1.00 1.00 O ATOM 454 OE2 GLU A 106 7.005 16.230 -15.289 1.00 1.00 O ATOM 0 H GLU A 106 5.348 17.955 -11.472 1.00 1.00 H new ATOM 0 HA GLU A 106 5.230 20.409 -12.851 1.00 1.00 H new ATOM 0 HB2 GLU A 106 4.457 17.695 -13.986 1.00 1.00 H new ATOM 0 HB3 GLU A 106 5.038 19.090 -14.873 1.00 1.00 H new ATOM 0 HG2 GLU A 106 7.192 18.885 -13.452 1.00 1.00 H new ATOM 0 HG3 GLU A 106 6.595 17.305 -12.985 1.00 1.00 H new ATOM 461 N TRP A 107 2.414 18.707 -12.454 1.00 1.00 N ATOM 462 CA TRP A 107 0.951 18.813 -12.475 1.00 1.00 C ATOM 463 C TRP A 107 0.432 20.009 -11.661 1.00 1.00 C ATOM 464 O TRP A 107 -0.502 20.695 -12.085 1.00 1.00 O ATOM 465 CB TRP A 107 0.304 17.517 -11.988 1.00 1.00 C ATOM 466 CG TRP A 107 0.536 16.253 -12.762 1.00 1.00 C ATOM 467 CD1 TRP A 107 1.339 16.063 -13.839 1.00 1.00 C ATOM 468 CD2 TRP A 107 -0.069 14.954 -12.494 1.00 1.00 C ATOM 469 NE1 TRP A 107 1.277 14.739 -14.231 1.00 1.00 N ATOM 470 CE2 TRP A 107 0.502 13.999 -13.378 1.00 1.00 C ATOM 471 CE3 TRP A 107 -1.046 14.487 -11.588 1.00 1.00 C ATOM 472 CZ2 TRP A 107 0.203 12.636 -13.303 1.00 1.00 C ATOM 473 CZ3 TRP A 107 -1.438 13.135 -11.589 1.00 1.00 C ATOM 474 CH2 TRP A 107 -0.794 12.204 -12.421 1.00 1.00 C ATOM 0 H TRP A 107 2.767 17.838 -12.053 1.00 1.00 H new ATOM 0 HA TRP A 107 0.667 18.984 -13.513 1.00 1.00 H new ATOM 0 HB2 TRP A 107 0.642 17.344 -10.966 1.00 1.00 H new ATOM 0 HB3 TRP A 107 -0.772 17.683 -11.944 1.00 1.00 H new ATOM 0 HD1 TRP A 107 1.934 16.828 -14.316 1.00 1.00 H new ATOM 0 HE1 TRP A 107 1.749 14.361 -15.052 1.00 1.00 H new ATOM 0 HE3 TRP A 107 -1.497 15.174 -10.887 1.00 1.00 H new ATOM 0 HZ2 TRP A 107 0.735 11.925 -13.918 1.00 1.00 H new ATOM 0 HZ3 TRP A 107 -2.241 12.810 -10.944 1.00 1.00 H new ATOM 0 HH2 TRP A 107 -1.067 11.160 -12.380 1.00 1.00 H new ATOM 485 N LYS A 108 1.071 20.322 -10.524 1.00 1.00 N ATOM 486 CA LYS A 108 0.761 21.541 -9.754 1.00 1.00 C ATOM 487 C LYS A 108 1.106 22.823 -10.520 1.00 1.00 C ATOM 488 O LYS A 108 0.374 23.803 -10.421 1.00 1.00 O ATOM 489 CB LYS A 108 1.516 21.558 -8.421 1.00 1.00 C ATOM 490 CG LYS A 108 0.982 20.487 -7.471 1.00 1.00 C ATOM 491 CD LYS A 108 1.649 20.654 -6.110 1.00 1.00 C ATOM 492 CE LYS A 108 1.234 19.495 -5.206 1.00 1.00 C ATOM 493 NZ LYS A 108 1.741 19.705 -3.832 1.00 1.00 N ATOM 0 H LYS A 108 1.808 19.748 -10.115 1.00 1.00 H new ATOM 0 HA LYS A 108 -0.314 21.517 -9.578 1.00 1.00 H new ATOM 0 HB2 LYS A 108 2.579 21.393 -8.600 1.00 1.00 H new ATOM 0 HB3 LYS A 108 1.420 22.540 -7.958 1.00 1.00 H new ATOM 0 HG2 LYS A 108 -0.100 20.576 -7.373 1.00 1.00 H new ATOM 0 HG3 LYS A 108 1.186 19.494 -7.871 1.00 1.00 H new ATOM 0 HD2 LYS A 108 2.733 20.674 -6.222 1.00 1.00 H new ATOM 0 HD3 LYS A 108 1.357 21.604 -5.662 1.00 1.00 H new ATOM 0 HE2 LYS A 108 0.148 19.409 -5.190 1.00 1.00 H new ATOM 0 HE3 LYS A 108 1.622 18.558 -5.604 1.00 1.00 H new ATOM 0 HZ1 LYS A 108 1.451 18.909 -3.229 1.00 1.00 H new ATOM 0 HZ2 LYS A 108 2.779 19.765 -3.850 1.00 1.00 H new ATOM 0 HZ3 LYS A 108 1.350 20.589 -3.449 1.00 1.00 H new ATOM 507 N ALA A 109 2.197 22.818 -11.290 1.00 1.00 N ATOM 508 CA ALA A 109 2.587 23.949 -12.123 1.00 1.00 C ATOM 509 C ALA A 109 1.570 24.181 -13.252 1.00 1.00 C ATOM 510 O ALA A 109 1.111 25.300 -13.495 1.00 1.00 O ATOM 511 CB ALA A 109 3.969 23.666 -12.729 1.00 1.00 C ATOM 0 H ALA A 109 2.835 22.024 -11.351 1.00 1.00 H new ATOM 0 HA ALA A 109 2.619 24.846 -11.505 1.00 1.00 H new ATOM 0 HB1 ALA A 109 4.271 24.506 -13.355 1.00 1.00 H new ATOM 0 HB2 ALA A 109 4.696 23.530 -11.929 1.00 1.00 H new ATOM 0 HB3 ALA A 109 3.922 22.761 -13.335 1.00 1.00 H new ATOM 517 N LYS A 110 1.232 23.080 -13.938 1.00 1.00 N ATOM 518 CA LYS A 110 0.467 23.061 -15.170 1.00 1.00 C ATOM 519 C LYS A 110 -1.043 23.290 -14.989 1.00 1.00 C ATOM 520 O LYS A 110 -1.655 23.922 -15.851 1.00 1.00 O ATOM 521 CB LYS A 110 0.748 21.741 -15.903 1.00 1.00 C ATOM 522 CG LYS A 110 2.140 21.735 -16.564 1.00 1.00 C ATOM 523 CD LYS A 110 2.448 20.425 -17.310 1.00 1.00 C ATOM 524 CE LYS A 110 1.672 20.292 -18.632 1.00 1.00 C ATOM 525 NZ LYS A 110 2.237 21.142 -19.722 1.00 1.00 N ATOM 0 H LYS A 110 1.500 22.146 -13.628 1.00 1.00 H new ATOM 0 HA LYS A 110 0.798 23.911 -15.767 1.00 1.00 H new ATOM 0 HB2 LYS A 110 0.677 20.912 -15.198 1.00 1.00 H new ATOM 0 HB3 LYS A 110 -0.016 21.579 -16.664 1.00 1.00 H new ATOM 0 HG2 LYS A 110 2.207 22.569 -17.263 1.00 1.00 H new ATOM 0 HG3 LYS A 110 2.900 21.898 -15.799 1.00 1.00 H new ATOM 0 HD2 LYS A 110 3.517 20.373 -17.515 1.00 1.00 H new ATOM 0 HD3 LYS A 110 2.205 19.580 -16.666 1.00 1.00 H new ATOM 0 HE2 LYS A 110 1.680 19.249 -18.949 1.00 1.00 H new ATOM 0 HE3 LYS A 110 0.630 20.567 -18.466 1.00 1.00 H new ATOM 0 HZ1 LYS A 110 1.676 21.013 -20.588 1.00 1.00 H new ATOM 0 HZ2 LYS A 110 2.206 22.141 -19.435 1.00 1.00 H new ATOM 0 HZ3 LYS A 110 3.223 20.864 -19.903 1.00 1.00 H new ATOM 539 N TRP A 111 -1.623 22.820 -13.874 1.00 1.00 N ATOM 540 CA TRP A 111 -3.076 22.895 -13.607 1.00 1.00 C ATOM 541 C TRP A 111 -3.426 23.393 -12.193 1.00 1.00 C ATOM 542 O TRP A 111 -4.230 24.319 -12.071 1.00 1.00 O ATOM 543 CB TRP A 111 -3.731 21.531 -13.895 1.00 1.00 C ATOM 544 CG TRP A 111 -3.543 21.025 -15.296 1.00 1.00 C ATOM 545 CD1 TRP A 111 -4.243 21.421 -16.385 1.00 1.00 C ATOM 546 CD2 TRP A 111 -2.550 20.078 -15.795 1.00 1.00 C ATOM 547 NE1 TRP A 111 -3.747 20.795 -17.513 1.00 1.00 N ATOM 548 CE2 TRP A 111 -2.684 19.969 -17.210 1.00 1.00 C ATOM 549 CE3 TRP A 111 -1.519 19.333 -15.190 1.00 1.00 C ATOM 550 CZ2 TRP A 111 -1.840 19.156 -17.984 1.00 1.00 C ATOM 551 CZ3 TRP A 111 -0.636 18.552 -15.961 1.00 1.00 C ATOM 552 CH2 TRP A 111 -0.807 18.443 -17.352 1.00 1.00 C ATOM 0 H TRP A 111 -1.096 22.373 -13.124 1.00 1.00 H new ATOM 0 HA TRP A 111 -3.481 23.648 -14.284 1.00 1.00 H new ATOM 0 HB2 TRP A 111 -3.325 20.795 -13.201 1.00 1.00 H new ATOM 0 HB3 TRP A 111 -4.799 21.607 -13.691 1.00 1.00 H new ATOM 0 HD1 TRP A 111 -5.065 22.121 -16.374 1.00 1.00 H new ATOM 0 HE1 TRP A 111 -4.120 20.927 -18.453 1.00 1.00 H new ATOM 0 HE3 TRP A 111 -1.404 19.361 -14.117 1.00 1.00 H new ATOM 0 HZ2 TRP A 111 -1.983 19.080 -19.052 1.00 1.00 H new ATOM 0 HZ3 TRP A 111 0.179 18.033 -15.479 1.00 1.00 H new ATOM 0 HH2 TRP A 111 -0.148 17.814 -17.932 1.00 1.00 H new ATOM 563 N GLY A 112 -2.811 22.840 -11.137 1.00 1.00 N ATOM 564 CA GLY A 112 -2.903 23.380 -9.765 1.00 1.00 C ATOM 565 C GLY A 112 -3.004 22.323 -8.656 1.00 1.00 C ATOM 566 O GLY A 112 -3.531 21.238 -8.894 1.00 1.00 O ATOM 0 H GLY A 112 -2.233 22.003 -11.207 1.00 1.00 H new ATOM 0 HA2 GLY A 112 -2.027 24.001 -9.576 1.00 1.00 H new ATOM 0 HA3 GLY A 112 -3.775 24.032 -9.705 1.00 1.00 H new ATOM 570 N PRO A 113 -2.564 22.619 -7.416 1.00 1.00 N ATOM 571 CA PRO A 113 -2.610 21.664 -6.299 1.00 1.00 C ATOM 572 C PRO A 113 -4.027 21.221 -5.901 1.00 1.00 C ATOM 573 O PRO A 113 -4.221 20.064 -5.534 1.00 1.00 O ATOM 574 CB PRO A 113 -1.878 22.342 -5.136 1.00 1.00 C ATOM 575 CG PRO A 113 -1.907 23.828 -5.481 1.00 1.00 C ATOM 576 CD PRO A 113 -1.923 23.861 -7.005 1.00 1.00 C ATOM 0 HA PRO A 113 -2.131 20.732 -6.598 1.00 1.00 H new ATOM 0 HB2 PRO A 113 -2.375 22.145 -4.186 1.00 1.00 H new ATOM 0 HB3 PRO A 113 -0.856 21.976 -5.043 1.00 1.00 H new ATOM 0 HG2 PRO A 113 -2.788 24.316 -5.063 1.00 1.00 H new ATOM 0 HG3 PRO A 113 -1.035 24.346 -5.081 1.00 1.00 H new ATOM 0 HD2 PRO A 113 -2.474 24.727 -7.373 1.00 1.00 H new ATOM 0 HD3 PRO A 113 -0.912 23.932 -7.406 1.00 1.00 H new ATOM 584 N GLU A 114 -5.023 22.103 -6.032 1.00 1.00 N ATOM 585 CA GLU A 114 -6.433 21.794 -5.749 1.00 1.00 C ATOM 586 C GLU A 114 -6.952 20.692 -6.672 1.00 1.00 C ATOM 587 O GLU A 114 -7.569 19.717 -6.239 1.00 1.00 O ATOM 588 CB GLU A 114 -7.299 23.039 -5.971 1.00 1.00 C ATOM 589 CG GLU A 114 -6.732 24.310 -5.338 1.00 1.00 C ATOM 590 CD GLU A 114 -7.757 25.461 -5.382 1.00 1.00 C ATOM 591 OE1 GLU A 114 -7.809 26.199 -6.397 1.00 1.00 O ATOM 592 OE2 GLU A 114 -8.518 25.644 -4.398 1.00 1.00 O ATOM 0 H GLU A 114 -4.874 23.064 -6.341 1.00 1.00 H new ATOM 0 HA GLU A 114 -6.492 21.462 -4.712 1.00 1.00 H new ATOM 0 HB2 GLU A 114 -7.418 23.200 -7.042 1.00 1.00 H new ATOM 0 HB3 GLU A 114 -8.293 22.855 -5.564 1.00 1.00 H new ATOM 0 HG2 GLU A 114 -6.450 24.110 -4.304 1.00 1.00 H new ATOM 0 HG3 GLU A 114 -5.825 24.607 -5.864 1.00 1.00 H new ATOM 599 N ALA A 115 -6.643 20.861 -7.955 1.00 1.00 N ATOM 600 CA ALA A 115 -6.955 19.920 -9.019 1.00 1.00 C ATOM 601 C ALA A 115 -6.295 18.569 -8.728 1.00 1.00 C ATOM 602 O ALA A 115 -6.953 17.538 -8.635 1.00 1.00 O ATOM 603 CB ALA A 115 -6.437 20.492 -10.347 1.00 1.00 C ATOM 0 H ALA A 115 -6.150 21.689 -8.291 1.00 1.00 H new ATOM 0 HA ALA A 115 -8.033 19.769 -9.082 1.00 1.00 H new ATOM 0 HB1 ALA A 115 -6.664 19.797 -11.156 1.00 1.00 H new ATOM 0 HB2 ALA A 115 -6.921 21.449 -10.544 1.00 1.00 H new ATOM 0 HB3 ALA A 115 -5.358 20.637 -10.285 1.00 1.00 H new ATOM 609 N VAL A 116 -4.983 18.629 -8.507 1.00 1.00 N ATOM 610 CA VAL A 116 -4.112 17.488 -8.304 1.00 1.00 C ATOM 611 C VAL A 116 -4.560 16.625 -7.120 1.00 1.00 C ATOM 612 O VAL A 116 -4.704 15.412 -7.263 1.00 1.00 O ATOM 613 CB VAL A 116 -2.674 18.007 -8.163 1.00 1.00 C ATOM 614 CG1 VAL A 116 -1.675 16.997 -7.598 1.00 1.00 C ATOM 615 CG2 VAL A 116 -2.184 18.457 -9.544 1.00 1.00 C ATOM 0 H VAL A 116 -4.482 19.517 -8.464 1.00 1.00 H new ATOM 0 HA VAL A 116 -4.164 16.821 -9.164 1.00 1.00 H new ATOM 0 HB VAL A 116 -2.716 18.823 -7.442 1.00 1.00 H new ATOM 0 HG11 VAL A 116 -0.688 17.456 -7.537 1.00 1.00 H new ATOM 0 HG12 VAL A 116 -1.994 16.688 -6.603 1.00 1.00 H new ATOM 0 HG13 VAL A 116 -1.629 16.126 -8.251 1.00 1.00 H new ATOM 0 HG21 VAL A 116 -1.163 18.829 -9.464 1.00 1.00 H new ATOM 0 HG22 VAL A 116 -2.209 17.612 -10.232 1.00 1.00 H new ATOM 0 HG23 VAL A 116 -2.831 19.250 -9.919 1.00 1.00 H new ATOM 625 N GLU A 117 -4.873 17.244 -5.979 1.00 1.00 N ATOM 626 CA GLU A 117 -5.440 16.552 -4.814 1.00 1.00 C ATOM 627 C GLU A 117 -6.838 15.978 -5.097 1.00 1.00 C ATOM 628 O GLU A 117 -7.156 14.877 -4.643 1.00 1.00 O ATOM 629 CB GLU A 117 -5.575 17.555 -3.650 1.00 1.00 C ATOM 630 CG GLU A 117 -4.265 17.858 -2.921 1.00 1.00 C ATOM 631 CD GLU A 117 -4.003 16.780 -1.847 1.00 1.00 C ATOM 632 OE1 GLU A 117 -3.681 15.627 -2.209 1.00 1.00 O ATOM 633 OE2 GLU A 117 -4.212 17.039 -0.635 1.00 1.00 O ATOM 0 H GLU A 117 -4.740 18.245 -5.834 1.00 1.00 H new ATOM 0 HA GLU A 117 -4.768 15.729 -4.569 1.00 1.00 H new ATOM 0 HB2 GLU A 117 -5.986 18.488 -4.036 1.00 1.00 H new ATOM 0 HB3 GLU A 117 -6.295 17.164 -2.931 1.00 1.00 H new ATOM 0 HG2 GLU A 117 -3.440 17.884 -3.633 1.00 1.00 H new ATOM 0 HG3 GLU A 117 -4.316 18.843 -2.456 1.00 1.00 H new ATOM 640 N SER A 118 -7.669 16.694 -5.864 1.00 1.00 N ATOM 641 CA SER A 118 -9.031 16.251 -6.208 1.00 1.00 C ATOM 642 C SER A 118 -9.031 15.005 -7.101 1.00 1.00 C ATOM 643 O SER A 118 -9.939 14.176 -7.007 1.00 1.00 O ATOM 644 CB SER A 118 -9.839 17.359 -6.893 1.00 1.00 C ATOM 645 OG SER A 118 -9.970 18.491 -6.048 1.00 1.00 O ATOM 0 H SER A 118 -7.419 17.598 -6.265 1.00 1.00 H new ATOM 0 HA SER A 118 -9.505 16.000 -5.259 1.00 1.00 H new ATOM 0 HB2 SER A 118 -9.349 17.650 -7.822 1.00 1.00 H new ATOM 0 HB3 SER A 118 -10.827 16.982 -7.158 1.00 1.00 H new ATOM 0 HG SER A 118 -9.185 19.069 -6.151 1.00 1.00 H new ATOM 651 N TRP A 119 -7.998 14.838 -7.932 1.00 1.00 N ATOM 652 CA TRP A 119 -7.778 13.644 -8.748 1.00 1.00 C ATOM 653 C TRP A 119 -7.266 12.425 -7.951 1.00 1.00 C ATOM 654 O TRP A 119 -7.170 11.334 -8.525 1.00 1.00 O ATOM 655 CB TRP A 119 -6.773 13.947 -9.868 1.00 1.00 C ATOM 656 CG TRP A 119 -6.977 15.155 -10.737 1.00 1.00 C ATOM 657 CD1 TRP A 119 -8.148 15.780 -10.997 1.00 1.00 C ATOM 658 CD2 TRP A 119 -5.963 15.888 -11.497 1.00 1.00 C ATOM 659 NE1 TRP A 119 -7.925 16.868 -11.820 1.00 1.00 N ATOM 660 CE2 TRP A 119 -6.594 16.983 -12.159 1.00 1.00 C ATOM 661 CE3 TRP A 119 -4.575 15.724 -11.711 1.00 1.00 C ATOM 662 CZ2 TRP A 119 -5.882 17.888 -12.962 1.00 1.00 C ATOM 663 CZ3 TRP A 119 -3.856 16.616 -12.532 1.00 1.00 C ATOM 664 CH2 TRP A 119 -4.504 17.698 -13.149 1.00 1.00 C ATOM 0 H TRP A 119 -7.275 15.547 -8.058 1.00 1.00 H new ATOM 0 HA TRP A 119 -8.756 13.382 -9.151 1.00 1.00 H new ATOM 0 HB2 TRP A 119 -5.789 14.038 -9.408 1.00 1.00 H new ATOM 0 HB3 TRP A 119 -6.740 13.076 -10.522 1.00 1.00 H new ATOM 0 HD1 TRP A 119 -9.112 15.475 -10.618 1.00 1.00 H new ATOM 0 HE1 TRP A 119 -8.655 17.506 -12.137 1.00 1.00 H new ATOM 0 HE3 TRP A 119 -4.058 14.902 -11.238 1.00 1.00 H new ATOM 0 HZ2 TRP A 119 -6.388 18.720 -13.430 1.00 1.00 H new ATOM 0 HZ3 TRP A 119 -2.798 16.466 -12.688 1.00 1.00 H new ATOM 0 HH2 TRP A 119 -3.943 18.383 -13.767 1.00 1.00 H new ATOM 675 N ALA A 120 -6.872 12.573 -6.676 1.00 1.00 N ATOM 676 CA ALA A 120 -6.248 11.495 -5.927 1.00 1.00 C ATOM 677 C ALA A 120 -7.201 10.349 -5.544 1.00 1.00 C ATOM 678 O ALA A 120 -8.432 10.436 -5.571 1.00 1.00 O ATOM 679 CB ALA A 120 -5.494 12.024 -4.692 1.00 1.00 C ATOM 0 H ALA A 120 -6.980 13.439 -6.148 1.00 1.00 H new ATOM 0 HA ALA A 120 -5.527 11.056 -6.617 1.00 1.00 H new ATOM 0 HB1 ALA A 120 -5.041 11.189 -4.157 1.00 1.00 H new ATOM 0 HB2 ALA A 120 -4.715 12.717 -5.010 1.00 1.00 H new ATOM 0 HB3 ALA A 120 -6.192 12.541 -4.033 1.00 1.00 H new ATOM 685 N THR A 121 -6.547 9.284 -5.111 1.00 1.00 N ATOM 686 CA THR A 121 -7.065 7.957 -4.748 1.00 1.00 C ATOM 687 C THR A 121 -6.222 7.406 -3.612 1.00 1.00 C ATOM 688 O THR A 121 -5.002 7.422 -3.698 1.00 1.00 O ATOM 689 CB THR A 121 -6.902 7.009 -5.937 1.00 1.00 C ATOM 690 OG1 THR A 121 -7.611 7.461 -7.074 1.00 1.00 O ATOM 691 CG2 THR A 121 -7.418 5.616 -5.571 1.00 1.00 C ATOM 0 H THR A 121 -5.535 9.322 -4.989 1.00 1.00 H new ATOM 0 HA THR A 121 -8.114 8.040 -4.463 1.00 1.00 H new ATOM 0 HB THR A 121 -5.839 6.976 -6.176 1.00 1.00 H new ATOM 0 HG1 THR A 121 -7.481 6.830 -7.813 1.00 1.00 H new ATOM 0 HG21 THR A 121 -7.298 4.948 -6.424 1.00 1.00 H new ATOM 0 HG22 THR A 121 -6.851 5.229 -4.724 1.00 1.00 H new ATOM 0 HG23 THR A 121 -8.473 5.677 -5.304 1.00 1.00 H new ATOM 699 N LEU A 122 -6.836 6.873 -2.563 1.00 1.00 N ATOM 700 CA LEU A 122 -6.145 6.471 -1.334 1.00 1.00 C ATOM 701 C LEU A 122 -5.919 4.954 -1.331 1.00 1.00 C ATOM 702 O LEU A 122 -6.855 4.170 -1.497 1.00 1.00 O ATOM 703 CB LEU A 122 -6.958 6.984 -0.135 1.00 1.00 C ATOM 704 CG LEU A 122 -6.121 7.232 1.136 1.00 1.00 C ATOM 705 CD1 LEU A 122 -7.009 7.865 2.206 1.00 1.00 C ATOM 706 CD2 LEU A 122 -5.512 5.959 1.722 1.00 1.00 C ATOM 0 H LEU A 122 -7.841 6.704 -2.537 1.00 1.00 H new ATOM 0 HA LEU A 122 -5.152 6.915 -1.269 1.00 1.00 H new ATOM 0 HB2 LEU A 122 -7.454 7.913 -0.417 1.00 1.00 H new ATOM 0 HB3 LEU A 122 -7.741 6.262 0.094 1.00 1.00 H new ATOM 0 HG LEU A 122 -5.301 7.887 0.843 1.00 1.00 H new ATOM 0 HD11 LEU A 122 -6.422 8.043 3.107 1.00 1.00 H new ATOM 0 HD12 LEU A 122 -7.404 8.812 1.838 1.00 1.00 H new ATOM 0 HD13 LEU A 122 -7.835 7.193 2.438 1.00 1.00 H new ATOM 0 HD21 LEU A 122 -4.937 6.208 2.614 1.00 1.00 H new ATOM 0 HD22 LEU A 122 -6.308 5.263 1.986 1.00 1.00 H new ATOM 0 HD23 LEU A 122 -4.856 5.497 0.984 1.00 1.00 H new ATOM 718 N LEU A 123 -4.657 4.567 -1.165 1.00 1.00 N ATOM 719 CA LEU A 123 -4.136 3.212 -1.306 1.00 1.00 C ATOM 720 C LEU A 123 -3.468 2.741 -0.009 1.00 1.00 C ATOM 721 O LEU A 123 -2.554 3.373 0.520 1.00 1.00 O ATOM 722 CB LEU A 123 -3.157 3.193 -2.494 1.00 1.00 C ATOM 723 CG LEU A 123 -3.781 3.584 -3.844 1.00 1.00 C ATOM 724 CD1 LEU A 123 -2.690 3.488 -4.904 1.00 1.00 C ATOM 725 CD2 LEU A 123 -4.926 2.662 -4.263 1.00 1.00 C ATOM 0 H LEU A 123 -3.927 5.233 -0.913 1.00 1.00 H new ATOM 0 HA LEU A 123 -4.952 2.516 -1.501 1.00 1.00 H new ATOM 0 HB2 LEU A 123 -2.332 3.873 -2.279 1.00 1.00 H new ATOM 0 HB3 LEU A 123 -2.731 2.193 -2.581 1.00 1.00 H new ATOM 0 HG LEU A 123 -4.188 4.590 -3.744 1.00 1.00 H new ATOM 0 HD11 LEU A 123 -3.102 3.760 -5.876 1.00 1.00 H new ATOM 0 HD12 LEU A 123 -1.877 4.168 -4.652 1.00 1.00 H new ATOM 0 HD13 LEU A 123 -2.310 2.467 -4.944 1.00 1.00 H new ATOM 0 HD21 LEU A 123 -5.324 2.990 -5.223 1.00 1.00 H new ATOM 0 HD22 LEU A 123 -4.556 1.641 -4.353 1.00 1.00 H new ATOM 0 HD23 LEU A 123 -5.715 2.697 -3.512 1.00 1.00 H new