USER MOD reduce.3.24.130724 H: found=0, std=0, add=287, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 285 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 13 THR OG1 : rot 143:sc= 1.06 USER MOD Set 1.2: A 15 HIS : no HE2:sc= 0.354 K(o=1.4,f=-3.3) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ -163:sc= -0.091 (180deg=-0.431) USER MOD Single : A 17 SER OG : rot 140:sc= -0.916 USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.575 USER MOD Single : A 23 TYR OH : rot -118:sc= 0.265 USER MOD Single : A 24 TYR OH : rot 0:sc= -0.884 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= -1.25 K(o=-1.3,f=-11!) USER MOD Single : A 27 THR OG1 : rot -73:sc= 0.344 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 150:sc= -0.402 (180deg=-1) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 SER OG : rot -170:sc= -0.463 USER MOD Single : A 33 THR OG1 : rot 160:sc= -0.212 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 1 GLY N :NH3+ 173:sc= -0.0658 (180deg=-0.18) USER MOD Single : B 2 SER OG : rot -56:sc= 0.0545 USER MOD Single : B 3 THR OG1 : rot 180:sc= -0.0298 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 10 1.765 1.071 0.800 1.00 51.34 N ATOM 2 CA GLY A 10 2.285 -0.270 0.605 1.00 15.31 C ATOM 3 C GLY A 10 3.783 -0.347 0.819 1.00 62.43 C ATOM 4 O GLY A 10 4.313 0.234 1.765 1.00 1.24 O ATOM 0 HA2 GLY A 10 1.787 -0.953 1.293 1.00 15.31 H new ATOM 0 HA3 GLY A 10 2.048 -0.605 -0.405 1.00 15.31 H new ATOM 8 N SER A 11 4.468 -1.069 -0.062 1.00 64.24 N ATOM 9 CA SER A 11 5.915 -1.226 0.037 1.00 13.34 C ATOM 10 C SER A 11 6.539 -1.399 -1.344 1.00 10.21 C ATOM 11 O SER A 11 7.669 -1.870 -1.472 1.00 30.15 O ATOM 12 CB SER A 11 6.259 -2.427 0.919 1.00 23.35 C ATOM 13 OG SER A 11 6.835 -2.011 2.146 1.00 62.44 O ATOM 0 H SER A 11 4.044 -1.555 -0.853 1.00 64.24 H new ATOM 0 HA SER A 11 6.324 -0.323 0.490 1.00 13.34 H new ATOM 0 HB2 SER A 11 5.358 -3.008 1.115 1.00 23.35 H new ATOM 0 HB3 SER A 11 6.952 -3.082 0.392 1.00 23.35 H new ATOM 0 HG SER A 11 7.044 -2.797 2.692 1.00 62.44 H new ATOM 19 N TRP A 12 5.795 -1.014 -2.374 1.00 72.45 N ATOM 20 CA TRP A 12 6.274 -1.127 -3.747 1.00 44.23 C ATOM 21 C TRP A 12 7.094 0.097 -4.139 1.00 43.44 C ATOM 22 O TRP A 12 7.134 1.090 -3.412 1.00 11.31 O ATOM 23 CB TRP A 12 5.097 -1.296 -4.708 1.00 73.44 C ATOM 24 CG TRP A 12 4.304 -2.545 -4.463 1.00 5.33 C ATOM 25 CD1 TRP A 12 3.544 -2.830 -3.365 1.00 21.02 C ATOM 26 CD2 TRP A 12 4.197 -3.676 -5.333 1.00 73.40 C ATOM 27 NE1 TRP A 12 2.970 -4.071 -3.500 1.00 60.11 N ATOM 28 CE2 TRP A 12 3.354 -4.611 -4.699 1.00 50.52 C ATOM 29 CE3 TRP A 12 4.728 -3.991 -6.587 1.00 10.23 C ATOM 30 CZ2 TRP A 12 3.033 -5.836 -5.278 1.00 5.24 C ATOM 31 CZ3 TRP A 12 4.409 -5.207 -7.159 1.00 61.42 C ATOM 32 CH2 TRP A 12 3.568 -6.118 -6.505 1.00 52.55 C ATOM 0 H TRP A 12 4.858 -0.621 -2.285 1.00 72.45 H new ATOM 0 HA TRP A 12 6.914 -2.007 -3.811 1.00 44.23 H new ATOM 0 HB2 TRP A 12 4.438 -0.432 -4.619 1.00 73.44 H new ATOM 0 HB3 TRP A 12 5.472 -1.307 -5.732 1.00 73.44 H new ATOM 0 HD1 TRP A 12 3.413 -2.176 -2.515 1.00 21.02 H new ATOM 0 HE1 TRP A 12 2.357 -4.518 -2.818 1.00 60.11 H new ATOM 0 HE3 TRP A 12 5.376 -3.296 -7.100 1.00 10.23 H new ATOM 0 HZ2 TRP A 12 2.384 -6.539 -4.776 1.00 5.24 H new ATOM 0 HZ3 TRP A 12 4.815 -5.460 -8.127 1.00 61.42 H new ATOM 0 HH2 TRP A 12 3.338 -7.061 -6.979 1.00 52.55 H new ATOM 43 N THR A 13 7.749 0.021 -5.294 1.00 54.33 N ATOM 44 CA THR A 13 8.568 1.123 -5.782 1.00 64.03 C ATOM 45 C THR A 13 8.339 1.362 -7.270 1.00 55.41 C ATOM 46 O THR A 13 8.595 0.486 -8.095 1.00 40.44 O ATOM 47 CB THR A 13 10.067 0.858 -5.542 1.00 74.41 C ATOM 48 OG1 THR A 13 10.439 -0.401 -6.114 1.00 61.13 O ATOM 49 CG2 THR A 13 10.385 0.858 -4.054 1.00 55.25 C ATOM 0 H THR A 13 7.728 -0.793 -5.909 1.00 54.33 H new ATOM 0 HA THR A 13 8.269 2.010 -5.224 1.00 64.03 H new ATOM 0 HB THR A 13 10.636 1.656 -6.019 1.00 74.41 H new ATOM 0 HG1 THR A 13 11.337 -0.332 -6.499 1.00 61.13 H new ATOM 0 HG21 THR A 13 11.449 0.669 -3.909 1.00 55.25 H new ATOM 0 HG22 THR A 13 10.127 1.827 -3.627 1.00 55.25 H new ATOM 0 HG23 THR A 13 9.807 0.078 -3.558 1.00 55.25 H new ATOM 57 N GLU A 14 7.854 2.554 -7.605 1.00 43.23 N ATOM 58 CA GLU A 14 7.590 2.907 -8.995 1.00 42.32 C ATOM 59 C GLU A 14 8.894 3.123 -9.759 1.00 33.21 C ATOM 60 O GLU A 14 9.629 4.076 -9.498 1.00 20.50 O ATOM 61 CB GLU A 14 6.728 4.170 -9.069 1.00 65.40 C ATOM 62 CG GLU A 14 6.333 4.554 -10.485 1.00 13.44 C ATOM 63 CD GLU A 14 5.370 5.726 -10.523 1.00 63.44 C ATOM 64 OE1 GLU A 14 5.037 6.255 -9.442 1.00 72.42 O ATOM 65 OE2 GLU A 14 4.950 6.113 -11.634 1.00 25.23 O ATOM 0 H GLU A 14 7.636 3.290 -6.934 1.00 43.23 H new ATOM 0 HA GLU A 14 7.051 2.080 -9.457 1.00 42.32 H new ATOM 0 HB2 GLU A 14 5.825 4.019 -8.477 1.00 65.40 H new ATOM 0 HB3 GLU A 14 7.272 4.998 -8.615 1.00 65.40 H new ATOM 0 HG2 GLU A 14 7.229 4.806 -11.053 1.00 13.44 H new ATOM 0 HG3 GLU A 14 5.875 3.696 -10.976 1.00 13.44 H new ATOM 72 N HIS A 15 9.174 2.230 -10.703 1.00 53.34 N ATOM 73 CA HIS A 15 10.388 2.322 -11.506 1.00 24.02 C ATOM 74 C HIS A 15 10.056 2.642 -12.960 1.00 10.40 C ATOM 75 O HIS A 15 8.887 2.748 -13.332 1.00 61.33 O ATOM 76 CB HIS A 15 11.177 1.014 -11.427 1.00 12.41 C ATOM 77 CG HIS A 15 11.823 0.784 -10.095 1.00 72.14 C ATOM 78 ND1 HIS A 15 13.042 1.325 -9.747 1.00 22.12 N ATOM 79 CD2 HIS A 15 11.411 0.067 -9.024 1.00 33.02 C ATOM 80 CE1 HIS A 15 13.353 0.949 -8.519 1.00 42.30 C ATOM 81 NE2 HIS A 15 12.379 0.186 -8.058 1.00 23.44 N ATOM 0 H HIS A 15 8.577 1.435 -10.930 1.00 53.34 H new ATOM 0 HA HIS A 15 10.998 3.131 -11.105 1.00 24.02 H new ATOM 0 HB2 HIS A 15 10.508 0.182 -11.646 1.00 12.41 H new ATOM 0 HB3 HIS A 15 11.946 1.016 -12.199 1.00 12.41 H new ATOM 0 HD1 HIS A 15 13.614 1.922 -10.344 1.00 22.12 H new ATOM 0 HD2 HIS A 15 10.492 -0.494 -8.944 1.00 33.02 H new ATOM 0 HE1 HIS A 15 14.251 1.220 -7.984 1.00 42.30 H new ATOM 89 N LYS A 16 11.091 2.797 -13.778 1.00 43.32 N ATOM 90 CA LYS A 16 10.911 3.105 -15.192 1.00 14.42 C ATOM 91 C LYS A 16 11.568 2.044 -16.068 1.00 74.13 C ATOM 92 O LYS A 16 12.765 1.782 -15.951 1.00 13.41 O ATOM 93 CB LYS A 16 11.496 4.482 -15.514 1.00 25.00 C ATOM 94 CG LYS A 16 10.780 5.198 -16.645 1.00 52.44 C ATOM 95 CD LYS A 16 9.505 5.869 -16.162 1.00 32.22 C ATOM 96 CE LYS A 16 8.857 6.695 -17.263 1.00 23.33 C ATOM 97 NZ LYS A 16 9.775 7.748 -17.779 1.00 20.14 N ATOM 0 H LYS A 16 12.065 2.714 -13.486 1.00 43.32 H new ATOM 0 HA LYS A 16 9.842 3.113 -15.403 1.00 14.42 H new ATOM 0 HB2 LYS A 16 11.455 5.103 -14.619 1.00 25.00 H new ATOM 0 HB3 LYS A 16 12.548 4.368 -15.776 1.00 25.00 H new ATOM 0 HG2 LYS A 16 11.443 5.945 -17.081 1.00 52.44 H new ATOM 0 HG3 LYS A 16 10.541 4.485 -17.434 1.00 52.44 H new ATOM 0 HD2 LYS A 16 8.803 5.111 -15.814 1.00 32.22 H new ATOM 0 HD3 LYS A 16 9.731 6.510 -15.310 1.00 32.22 H new ATOM 0 HE2 LYS A 16 8.559 6.040 -18.082 1.00 23.33 H new ATOM 0 HE3 LYS A 16 7.948 7.161 -16.881 1.00 23.33 H new ATOM 0 HZ1 LYS A 16 9.227 8.460 -18.304 1.00 20.14 H new ATOM 0 HZ2 LYS A 16 10.262 8.205 -16.982 1.00 20.14 H new ATOM 0 HZ3 LYS A 16 10.478 7.316 -18.412 1.00 20.14 H new ATOM 111 N SER A 17 10.777 1.436 -16.947 1.00 40.54 N ATOM 112 CA SER A 17 11.282 0.402 -17.842 1.00 71.33 C ATOM 113 C SER A 17 12.272 0.987 -18.845 1.00 74.54 C ATOM 114 O SER A 17 12.289 2.189 -19.111 1.00 35.41 O ATOM 115 CB SER A 17 10.124 -0.270 -18.583 1.00 65.53 C ATOM 116 OG SER A 17 9.235 0.693 -19.121 1.00 62.22 O ATOM 0 H SER A 17 9.784 1.642 -17.058 1.00 40.54 H new ATOM 0 HA SER A 17 11.801 -0.344 -17.240 1.00 71.33 H new ATOM 0 HB2 SER A 17 10.516 -0.896 -19.385 1.00 65.53 H new ATOM 0 HB3 SER A 17 9.584 -0.927 -17.901 1.00 65.53 H new ATOM 0 HG SER A 17 8.944 0.408 -20.012 1.00 62.22 H new ATOM 122 N PRO A 18 13.117 0.116 -19.417 1.00 3.31 N ATOM 123 CA PRO A 18 14.126 0.522 -20.400 1.00 50.11 C ATOM 124 C PRO A 18 13.505 0.941 -21.728 1.00 41.42 C ATOM 125 O PRO A 18 14.200 1.415 -22.627 1.00 42.31 O ATOM 126 CB PRO A 18 14.973 -0.740 -20.581 1.00 3.23 C ATOM 127 CG PRO A 18 14.062 -1.862 -20.221 1.00 61.45 C ATOM 128 CD PRO A 18 13.154 -1.331 -19.148 1.00 14.04 C ATOM 0 HA PRO A 18 14.695 1.389 -20.066 1.00 50.11 H new ATOM 0 HB2 PRO A 18 15.330 -0.833 -21.607 1.00 3.23 H new ATOM 0 HB3 PRO A 18 15.853 -0.722 -19.938 1.00 3.23 H new ATOM 0 HG2 PRO A 18 13.490 -2.193 -21.088 1.00 61.45 H new ATOM 0 HG3 PRO A 18 14.626 -2.723 -19.863 1.00 61.45 H new ATOM 0 HD2 PRO A 18 12.161 -1.776 -19.206 1.00 14.04 H new ATOM 0 HD3 PRO A 18 13.541 -1.545 -18.152 1.00 14.04 H new ATOM 136 N ASP A 19 12.194 0.764 -21.845 1.00 13.52 N ATOM 137 CA ASP A 19 11.479 1.126 -23.063 1.00 53.13 C ATOM 138 C ASP A 19 10.900 2.534 -22.957 1.00 24.25 C ATOM 139 O ASP A 19 10.747 3.230 -23.959 1.00 13.32 O ATOM 140 CB ASP A 19 10.360 0.121 -23.341 1.00 15.33 C ATOM 141 CG ASP A 19 10.039 0.005 -24.818 1.00 13.21 C ATOM 142 OD1 ASP A 19 9.470 0.965 -25.378 1.00 41.23 O ATOM 143 OD2 ASP A 19 10.355 -1.046 -25.413 1.00 64.13 O ATOM 0 H ASP A 19 11.604 0.372 -21.111 1.00 13.52 H new ATOM 0 HA ASP A 19 12.189 1.106 -23.890 1.00 53.13 H new ATOM 0 HB2 ASP A 19 10.651 -0.857 -22.958 1.00 15.33 H new ATOM 0 HB3 ASP A 19 9.463 0.422 -22.800 1.00 15.33 H new ATOM 148 N GLY A 20 10.580 2.946 -21.733 1.00 65.44 N ATOM 149 CA GLY A 20 10.022 4.268 -21.518 1.00 75.53 C ATOM 150 C GLY A 20 8.723 4.228 -20.738 1.00 32.24 C ATOM 151 O GLY A 20 8.031 5.239 -20.619 1.00 52.12 O ATOM 0 H GLY A 20 10.697 2.388 -20.888 1.00 65.44 H new ATOM 0 HA2 GLY A 20 10.746 4.882 -20.982 1.00 75.53 H new ATOM 0 HA3 GLY A 20 9.849 4.747 -22.482 1.00 75.53 H new ATOM 155 N ARG A 21 8.390 3.057 -20.205 1.00 20.41 N ATOM 156 CA ARG A 21 7.164 2.889 -19.434 1.00 70.31 C ATOM 157 C ARG A 21 7.442 3.008 -17.938 1.00 74.54 C ATOM 158 O ARG A 21 8.475 3.536 -17.527 1.00 64.52 O ATOM 159 CB ARG A 21 6.526 1.532 -19.739 1.00 64.01 C ATOM 160 CG ARG A 21 6.701 1.088 -21.182 1.00 71.41 C ATOM 161 CD ARG A 21 6.142 -0.309 -21.406 1.00 41.25 C ATOM 162 NE ARG A 21 5.294 -0.375 -22.594 1.00 1.33 N ATOM 163 CZ ARG A 21 4.784 -1.505 -23.071 1.00 11.35 C ATOM 164 NH1 ARG A 21 5.034 -2.657 -22.464 1.00 43.11 N ATOM 165 NH2 ARG A 21 4.021 -1.484 -24.156 1.00 40.50 N ATOM 0 H ARG A 21 8.952 2.210 -20.293 1.00 20.41 H new ATOM 0 HA ARG A 21 6.472 3.681 -19.722 1.00 70.31 H new ATOM 0 HB2 ARG A 21 6.960 0.780 -19.081 1.00 64.01 H new ATOM 0 HB3 ARG A 21 5.462 1.580 -19.509 1.00 64.01 H new ATOM 0 HG2 ARG A 21 6.198 1.793 -21.844 1.00 71.41 H new ATOM 0 HG3 ARG A 21 7.759 1.104 -21.443 1.00 71.41 H new ATOM 0 HD2 ARG A 21 6.965 -1.017 -21.508 1.00 41.25 H new ATOM 0 HD3 ARG A 21 5.566 -0.614 -20.532 1.00 41.25 H new ATOM 0 HE ARG A 21 5.082 0.494 -23.084 1.00 1.33 H new ATOM 0 HH11 ARG A 21 5.619 -2.677 -21.629 1.00 43.11 H new ATOM 0 HH12 ARG A 21 4.641 -3.523 -22.832 1.00 43.11 H new ATOM 0 HH21 ARG A 21 3.825 -0.600 -24.625 1.00 40.50 H new ATOM 0 HH22 ARG A 21 3.630 -2.352 -24.521 1.00 40.50 H new ATOM 179 N THR A 22 6.511 2.513 -17.128 1.00 11.23 N ATOM 180 CA THR A 22 6.654 2.565 -15.678 1.00 50.33 C ATOM 181 C THR A 22 6.135 1.288 -15.028 1.00 71.24 C ATOM 182 O THR A 22 5.007 0.864 -15.283 1.00 1.44 O ATOM 183 CB THR A 22 5.904 3.772 -15.083 1.00 23.12 C ATOM 184 OG1 THR A 22 6.510 4.992 -15.525 1.00 32.20 O ATOM 185 CG2 THR A 22 5.913 3.718 -13.563 1.00 33.45 C ATOM 0 H THR A 22 5.650 2.072 -17.451 1.00 11.23 H new ATOM 0 HA THR A 22 7.719 2.669 -15.469 1.00 50.33 H new ATOM 0 HB THR A 22 4.870 3.735 -15.427 1.00 23.12 H new ATOM 0 HG1 THR A 22 6.026 5.754 -15.144 1.00 32.20 H new ATOM 0 HG21 THR A 22 5.378 4.580 -13.165 1.00 33.45 H new ATOM 0 HG22 THR A 22 5.426 2.802 -13.229 1.00 33.45 H new ATOM 0 HG23 THR A 22 6.942 3.733 -13.204 1.00 33.45 H new ATOM 193 N TYR A 23 6.964 0.678 -14.188 1.00 51.14 N ATOM 194 CA TYR A 23 6.589 -0.553 -13.503 1.00 14.10 C ATOM 195 C TYR A 23 6.974 -0.494 -12.028 1.00 34.11 C ATOM 196 O TYR A 23 8.061 -0.035 -11.676 1.00 15.01 O ATOM 197 CB TYR A 23 7.258 -1.756 -14.169 1.00 20.44 C ATOM 198 CG TYR A 23 8.726 -1.894 -13.835 1.00 44.32 C ATOM 199 CD1 TYR A 23 9.693 -1.226 -14.577 1.00 10.34 C ATOM 200 CD2 TYR A 23 9.147 -2.691 -12.778 1.00 20.03 C ATOM 201 CE1 TYR A 23 11.036 -1.349 -14.276 1.00 34.01 C ATOM 202 CE2 TYR A 23 10.487 -2.819 -12.469 1.00 24.02 C ATOM 203 CZ TYR A 23 11.428 -2.147 -13.221 1.00 52.51 C ATOM 204 OH TYR A 23 12.764 -2.271 -12.917 1.00 42.14 O ATOM 0 H TYR A 23 7.900 1.016 -13.965 1.00 51.14 H new ATOM 0 HA TYR A 23 5.507 -0.663 -13.573 1.00 14.10 H new ATOM 0 HB2 TYR A 23 6.738 -2.665 -13.865 1.00 20.44 H new ATOM 0 HB3 TYR A 23 7.146 -1.671 -15.250 1.00 20.44 H new ATOM 0 HD1 TYR A 23 9.389 -0.600 -15.403 1.00 10.34 H new ATOM 0 HD2 TYR A 23 8.414 -3.220 -12.187 1.00 20.03 H new ATOM 0 HE1 TYR A 23 11.775 -0.824 -14.863 1.00 34.01 H new ATOM 0 HE2 TYR A 23 10.796 -3.442 -11.643 1.00 24.02 H new ATOM 0 HH TYR A 23 13.039 -3.205 -13.027 1.00 42.14 H new ATOM 214 N TYR A 24 6.075 -0.963 -11.170 1.00 14.13 N ATOM 215 CA TYR A 24 6.318 -0.963 -9.732 1.00 54.20 C ATOM 216 C TYR A 24 7.000 -2.255 -9.295 1.00 24.21 C ATOM 217 O TYR A 24 6.954 -3.264 -9.999 1.00 64.12 O ATOM 218 CB TYR A 24 5.003 -0.785 -8.971 1.00 75.23 C ATOM 219 CG TYR A 24 4.262 0.483 -9.330 1.00 50.22 C ATOM 220 CD1 TYR A 24 3.603 0.605 -10.548 1.00 4.53 C ATOM 221 CD2 TYR A 24 4.222 1.560 -8.453 1.00 35.42 C ATOM 222 CE1 TYR A 24 2.926 1.763 -10.880 1.00 60.44 C ATOM 223 CE2 TYR A 24 3.545 2.720 -8.776 1.00 64.04 C ATOM 224 CZ TYR A 24 2.900 2.817 -9.991 1.00 75.23 C ATOM 225 OH TYR A 24 2.226 3.972 -10.318 1.00 21.50 O ATOM 0 H TYR A 24 5.171 -1.348 -11.445 1.00 14.13 H new ATOM 0 HA TYR A 24 6.980 -0.128 -9.501 1.00 54.20 H new ATOM 0 HB2 TYR A 24 4.359 -1.641 -9.171 1.00 75.23 H new ATOM 0 HB3 TYR A 24 5.210 -0.784 -7.901 1.00 75.23 H new ATOM 0 HD1 TYR A 24 3.620 -0.219 -11.246 1.00 4.53 H new ATOM 0 HD2 TYR A 24 4.729 1.489 -7.502 1.00 35.42 H new ATOM 0 HE1 TYR A 24 2.420 1.842 -11.831 1.00 60.44 H new ATOM 0 HE2 TYR A 24 3.521 3.546 -8.081 1.00 64.04 H new ATOM 0 HH TYR A 24 1.827 3.877 -11.208 1.00 21.50 H new ATOM 235 N TYR A 25 7.633 -2.217 -8.128 1.00 10.55 N ATOM 236 CA TYR A 25 8.327 -3.383 -7.596 1.00 24.05 C ATOM 237 C TYR A 25 8.136 -3.489 -6.086 1.00 30.43 C ATOM 238 O TYR A 25 8.480 -2.574 -5.339 1.00 63.13 O ATOM 239 CB TYR A 25 9.819 -3.310 -7.928 1.00 33.32 C ATOM 240 CG TYR A 25 10.588 -4.552 -7.536 1.00 13.33 C ATOM 241 CD1 TYR A 25 10.897 -4.810 -6.206 1.00 3.42 C ATOM 242 CD2 TYR A 25 11.005 -5.466 -8.495 1.00 24.24 C ATOM 243 CE1 TYR A 25 11.600 -5.942 -5.843 1.00 23.13 C ATOM 244 CE2 TYR A 25 11.707 -6.602 -8.141 1.00 5.04 C ATOM 245 CZ TYR A 25 12.003 -6.835 -6.814 1.00 34.44 C ATOM 246 OH TYR A 25 12.703 -7.965 -6.457 1.00 0.00 O ATOM 0 H TYR A 25 7.680 -1.391 -7.532 1.00 10.55 H new ATOM 0 HA TYR A 25 7.900 -4.272 -8.061 1.00 24.05 H new ATOM 0 HB2 TYR A 25 9.937 -3.143 -8.999 1.00 33.32 H new ATOM 0 HB3 TYR A 25 10.254 -2.449 -7.421 1.00 33.32 H new ATOM 0 HD1 TYR A 25 10.582 -4.113 -5.443 1.00 3.42 H new ATOM 0 HD2 TYR A 25 10.777 -5.286 -9.535 1.00 24.24 H new ATOM 0 HE1 TYR A 25 11.833 -6.127 -4.805 1.00 23.13 H new ATOM 0 HE2 TYR A 25 12.022 -7.304 -8.899 1.00 5.04 H new ATOM 0 HH TYR A 25 12.910 -8.489 -7.259 1.00 0.00 H new ATOM 256 N ASN A 26 7.584 -4.615 -5.644 1.00 2.24 N ATOM 257 CA ASN A 26 7.346 -4.843 -4.223 1.00 3.21 C ATOM 258 C ASN A 26 8.654 -5.133 -3.492 1.00 74.42 C ATOM 259 O ASN A 26 9.279 -6.173 -3.704 1.00 1.11 O ATOM 260 CB ASN A 26 6.371 -6.005 -4.028 1.00 73.20 C ATOM 261 CG ASN A 26 5.747 -6.011 -2.646 1.00 21.03 C ATOM 262 OD1 ASN A 26 6.324 -5.492 -1.690 1.00 52.42 O ATOM 263 ND2 ASN A 26 4.563 -6.601 -2.534 1.00 15.23 N ATOM 0 H ASN A 26 7.293 -5.383 -6.249 1.00 2.24 H new ATOM 0 HA ASN A 26 6.909 -3.937 -3.803 1.00 3.21 H new ATOM 0 HB2 ASN A 26 5.583 -5.945 -4.779 1.00 73.20 H new ATOM 0 HB3 ASN A 26 6.895 -6.947 -4.191 1.00 73.20 H new ATOM 0 HD21 ASN A 26 4.095 -6.637 -1.629 1.00 15.23 H new ATOM 0 HD22 ASN A 26 4.122 -7.018 -3.353 1.00 15.23 H new ATOM 270 N THR A 27 9.062 -4.208 -2.630 1.00 13.44 N ATOM 271 CA THR A 27 10.294 -4.363 -1.868 1.00 22.34 C ATOM 272 C THR A 27 10.052 -5.153 -0.586 1.00 64.25 C ATOM 273 O THR A 27 10.940 -5.269 0.258 1.00 32.40 O ATOM 274 CB THR A 27 10.908 -2.997 -1.507 1.00 31.32 C ATOM 275 OG1 THR A 27 10.352 -2.520 -0.277 1.00 13.22 O ATOM 276 CG2 THR A 27 10.656 -1.982 -2.611 1.00 74.03 C ATOM 0 H THR A 27 8.556 -3.342 -2.442 1.00 13.44 H new ATOM 0 HA THR A 27 10.991 -4.910 -2.503 1.00 22.34 H new ATOM 0 HB THR A 27 11.984 -3.126 -1.393 1.00 31.32 H new ATOM 0 HG1 THR A 27 9.432 -2.218 -0.429 1.00 13.22 H new ATOM 0 HG21 THR A 27 11.099 -1.025 -2.334 1.00 74.03 H new ATOM 0 HG22 THR A 27 11.106 -2.335 -3.539 1.00 74.03 H new ATOM 0 HG23 THR A 27 9.582 -1.858 -2.753 1.00 74.03 H new ATOM 284 N GLU A 28 8.846 -5.695 -0.449 1.00 42.13 N ATOM 285 CA GLU A 28 8.489 -6.474 0.730 1.00 22.33 C ATOM 286 C GLU A 28 8.287 -7.943 0.371 1.00 73.41 C ATOM 287 O GLU A 28 8.597 -8.837 1.160 1.00 12.41 O ATOM 288 CB GLU A 28 7.218 -5.915 1.373 1.00 70.12 C ATOM 289 CG GLU A 28 6.586 -6.853 2.388 1.00 40.32 C ATOM 290 CD GLU A 28 5.646 -6.136 3.337 1.00 34.23 C ATOM 291 OE1 GLU A 28 4.747 -5.417 2.853 1.00 1.11 O ATOM 292 OE2 GLU A 28 5.809 -6.296 4.565 1.00 15.53 O ATOM 0 H GLU A 28 8.100 -5.609 -1.140 1.00 42.13 H new ATOM 0 HA GLU A 28 9.310 -6.402 1.443 1.00 22.33 H new ATOM 0 HB2 GLU A 28 7.454 -4.970 1.862 1.00 70.12 H new ATOM 0 HB3 GLU A 28 6.491 -5.697 0.591 1.00 70.12 H new ATOM 0 HG2 GLU A 28 6.039 -7.636 1.863 1.00 40.32 H new ATOM 0 HG3 GLU A 28 7.372 -7.344 2.962 1.00 40.32 H new ATOM 299 N THR A 29 7.763 -8.187 -0.827 1.00 21.04 N ATOM 300 CA THR A 29 7.517 -9.546 -1.291 1.00 60.40 C ATOM 301 C THR A 29 8.331 -9.856 -2.543 1.00 15.44 C ATOM 302 O THR A 29 8.277 -10.966 -3.072 1.00 54.45 O ATOM 303 CB THR A 29 6.024 -9.775 -1.593 1.00 61.04 C ATOM 304 OG1 THR A 29 5.657 -11.118 -1.260 1.00 71.43 O ATOM 305 CG2 THR A 29 5.722 -9.511 -3.061 1.00 5.52 C ATOM 0 H THR A 29 7.501 -7.460 -1.493 1.00 21.04 H new ATOM 0 HA THR A 29 7.824 -10.215 -0.487 1.00 60.40 H new ATOM 0 HB THR A 29 5.443 -9.079 -0.988 1.00 61.04 H new ATOM 0 HG1 THR A 29 4.706 -11.255 -1.454 1.00 71.43 H new ATOM 0 HG21 THR A 29 4.662 -9.679 -3.250 1.00 5.52 H new ATOM 0 HG22 THR A 29 5.975 -8.479 -3.305 1.00 5.52 H new ATOM 0 HG23 THR A 29 6.313 -10.185 -3.681 1.00 5.52 H new ATOM 313 N LYS A 30 9.085 -8.867 -3.011 1.00 61.41 N ATOM 314 CA LYS A 30 9.913 -9.034 -4.200 1.00 54.31 C ATOM 315 C LYS A 30 9.055 -9.357 -5.419 1.00 72.31 C ATOM 316 O LYS A 30 9.112 -10.465 -5.952 1.00 41.14 O ATOM 317 CB LYS A 30 10.942 -10.144 -3.979 1.00 5.23 C ATOM 318 CG LYS A 30 12.036 -9.771 -2.993 1.00 44.11 C ATOM 319 CD LYS A 30 11.644 -10.117 -1.567 1.00 35.13 C ATOM 320 CE LYS A 30 12.282 -9.166 -0.566 1.00 62.12 C ATOM 321 NZ LYS A 30 11.661 -7.814 -0.612 1.00 52.50 N ATOM 0 H LYS A 30 9.140 -7.942 -2.585 1.00 61.41 H new ATOM 0 HA LYS A 30 10.435 -8.095 -4.383 1.00 54.31 H new ATOM 0 HB2 LYS A 30 10.430 -11.037 -3.620 1.00 5.23 H new ATOM 0 HB3 LYS A 30 11.398 -10.401 -4.935 1.00 5.23 H new ATOM 0 HG2 LYS A 30 12.956 -10.293 -3.255 1.00 44.11 H new ATOM 0 HG3 LYS A 30 12.243 -8.703 -3.065 1.00 44.11 H new ATOM 0 HD2 LYS A 30 10.559 -10.078 -1.467 1.00 35.13 H new ATOM 0 HD3 LYS A 30 11.948 -11.140 -1.343 1.00 35.13 H new ATOM 0 HE2 LYS A 30 12.184 -9.577 0.439 1.00 62.12 H new ATOM 0 HE3 LYS A 30 13.349 -9.083 -0.773 1.00 62.12 H new ATOM 0 HZ1 LYS A 30 11.716 -7.374 0.329 1.00 52.50 H new ATOM 0 HZ2 LYS A 30 12.168 -7.222 -1.301 1.00 52.50 H new ATOM 0 HZ3 LYS A 30 10.664 -7.899 -0.896 1.00 52.50 H new ATOM 335 N GLN A 31 8.262 -8.383 -5.855 1.00 22.43 N ATOM 336 CA GLN A 31 7.394 -8.566 -7.012 1.00 14.14 C ATOM 337 C GLN A 31 7.520 -7.392 -7.977 1.00 74.34 C ATOM 338 O GLN A 31 8.380 -6.528 -7.810 1.00 52.24 O ATOM 339 CB GLN A 31 5.939 -8.720 -6.564 1.00 51.14 C ATOM 340 CG GLN A 31 5.309 -10.038 -6.985 1.00 43.03 C ATOM 341 CD GLN A 31 3.811 -9.931 -7.188 1.00 12.44 C ATOM 342 OE1 GLN A 31 3.027 -10.302 -6.314 1.00 14.12 O ATOM 343 NE2 GLN A 31 3.404 -9.421 -8.344 1.00 43.43 N ATOM 0 H GLN A 31 8.203 -7.460 -5.425 1.00 22.43 H new ATOM 0 HA GLN A 31 7.705 -9.473 -7.530 1.00 14.14 H new ATOM 0 HB2 GLN A 31 5.891 -8.634 -5.478 1.00 51.14 H new ATOM 0 HB3 GLN A 31 5.352 -7.899 -6.975 1.00 51.14 H new ATOM 0 HG2 GLN A 31 5.774 -10.379 -7.910 1.00 43.03 H new ATOM 0 HG3 GLN A 31 5.516 -10.794 -6.227 1.00 43.03 H new ATOM 0 HE21 GLN A 31 4.088 -9.126 -9.040 1.00 43.43 H new ATOM 0 HE22 GLN A 31 2.407 -9.324 -8.536 1.00 43.43 H new ATOM 352 N SER A 32 6.657 -7.369 -8.988 1.00 53.22 N ATOM 353 CA SER A 32 6.674 -6.303 -9.984 1.00 22.44 C ATOM 354 C SER A 32 5.344 -6.233 -10.727 1.00 52.40 C ATOM 355 O SER A 32 4.594 -7.209 -10.779 1.00 4.54 O ATOM 356 CB SER A 32 7.816 -6.524 -10.978 1.00 32.21 C ATOM 357 OG SER A 32 7.922 -7.891 -11.337 1.00 52.13 O ATOM 0 H SER A 32 5.937 -8.076 -9.139 1.00 53.22 H new ATOM 0 HA SER A 32 6.831 -5.357 -9.466 1.00 22.44 H new ATOM 0 HB2 SER A 32 7.647 -5.922 -11.871 1.00 32.21 H new ATOM 0 HB3 SER A 32 8.755 -6.186 -10.539 1.00 32.21 H new ATOM 0 HG SER A 32 8.749 -8.033 -11.844 1.00 52.13 H new ATOM 363 N THR A 33 5.056 -5.069 -11.303 1.00 32.33 N ATOM 364 CA THR A 33 3.816 -4.869 -12.042 1.00 42.34 C ATOM 365 C THR A 33 3.876 -3.598 -12.882 1.00 5.30 C ATOM 366 O THR A 33 4.719 -2.730 -12.652 1.00 21.30 O ATOM 367 CB THR A 33 2.604 -4.788 -11.096 1.00 32.03 C ATOM 368 OG1 THR A 33 1.405 -4.582 -11.851 1.00 60.34 O ATOM 369 CG2 THR A 33 2.776 -3.659 -10.091 1.00 10.10 C ATOM 0 H THR A 33 5.665 -4.251 -11.271 1.00 32.33 H new ATOM 0 HA THR A 33 3.697 -5.731 -12.699 1.00 42.34 H new ATOM 0 HB THR A 33 2.533 -5.730 -10.552 1.00 32.03 H new ATOM 0 HG1 THR A 33 0.630 -4.846 -11.313 1.00 60.34 H new ATOM 0 HG21 THR A 33 1.907 -3.622 -9.434 1.00 10.10 H new ATOM 0 HG22 THR A 33 3.673 -3.834 -9.497 1.00 10.10 H new ATOM 0 HG23 THR A 33 2.871 -2.711 -10.621 1.00 10.10 H new ATOM 377 N TRP A 34 2.978 -3.494 -13.854 1.00 41.15 N ATOM 378 CA TRP A 34 2.929 -2.327 -14.728 1.00 63.13 C ATOM 379 C TRP A 34 1.888 -1.325 -14.241 1.00 24.21 C ATOM 380 O TRP A 34 1.745 -0.242 -14.807 1.00 31.11 O ATOM 381 CB TRP A 34 2.614 -2.752 -16.163 1.00 52.13 C ATOM 382 CG TRP A 34 3.735 -3.498 -16.822 1.00 55.42 C ATOM 383 CD1 TRP A 34 3.765 -4.828 -17.129 1.00 52.02 C ATOM 384 CD2 TRP A 34 4.988 -2.956 -17.253 1.00 12.31 C ATOM 385 NE1 TRP A 34 4.962 -5.146 -17.725 1.00 14.21 N ATOM 386 CE2 TRP A 34 5.729 -4.015 -17.813 1.00 51.42 C ATOM 387 CE3 TRP A 34 5.555 -1.679 -17.222 1.00 23.11 C ATOM 388 CZ2 TRP A 34 7.007 -3.834 -18.335 1.00 52.35 C ATOM 389 CZ3 TRP A 34 6.824 -1.501 -17.740 1.00 72.34 C ATOM 390 CH2 TRP A 34 7.538 -2.573 -18.292 1.00 20.32 C ATOM 0 H TRP A 34 2.274 -4.203 -14.057 1.00 41.15 H new ATOM 0 HA TRP A 34 3.907 -1.846 -14.705 1.00 63.13 H new ATOM 0 HB2 TRP A 34 1.722 -3.378 -16.161 1.00 52.13 H new ATOM 0 HB3 TRP A 34 2.380 -1.866 -16.754 1.00 52.13 H new ATOM 0 HD1 TRP A 34 2.966 -5.527 -16.932 1.00 52.02 H new ATOM 0 HE1 TRP A 34 5.235 -6.074 -18.049 1.00 14.21 H new ATOM 0 HE3 TRP A 34 5.011 -0.846 -16.801 1.00 23.11 H new ATOM 0 HZ2 TRP A 34 7.560 -4.659 -18.759 1.00 52.35 H new ATOM 0 HZ3 TRP A 34 7.273 -0.519 -17.719 1.00 72.34 H new ATOM 0 HH2 TRP A 34 8.527 -2.401 -18.691 1.00 20.32 H new ATOM 401 N GLU A 35 1.165 -1.694 -13.188 1.00 63.33 N ATOM 402 CA GLU A 35 0.137 -0.826 -12.626 1.00 61.25 C ATOM 403 C GLU A 35 0.473 -0.445 -11.187 1.00 62.55 C ATOM 404 O GLU A 35 1.279 -1.105 -10.530 1.00 50.04 O ATOM 405 CB GLU A 35 -1.228 -1.516 -12.678 1.00 2.24 C ATOM 406 CG GLU A 35 -1.186 -2.979 -12.269 1.00 14.41 C ATOM 407 CD GLU A 35 -2.556 -3.629 -12.290 1.00 61.30 C ATOM 408 OE1 GLU A 35 -3.476 -3.053 -12.907 1.00 14.13 O ATOM 409 OE2 GLU A 35 -2.707 -4.714 -11.690 1.00 54.03 O ATOM 0 H GLU A 35 1.272 -2.587 -12.707 1.00 63.33 H new ATOM 0 HA GLU A 35 0.099 0.084 -13.224 1.00 61.25 H new ATOM 0 HB2 GLU A 35 -1.920 -0.984 -12.024 1.00 2.24 H new ATOM 0 HB3 GLU A 35 -1.625 -1.442 -13.690 1.00 2.24 H new ATOM 0 HG2 GLU A 35 -0.520 -3.521 -12.940 1.00 14.41 H new ATOM 0 HG3 GLU A 35 -0.764 -3.061 -11.267 1.00 14.41 H new ATOM 416 N LYS A 36 -0.150 0.624 -10.704 1.00 22.23 N ATOM 417 CA LYS A 36 0.081 1.094 -9.343 1.00 31.00 C ATOM 418 C LYS A 36 -0.639 0.208 -8.332 1.00 31.33 C ATOM 419 O LYS A 36 -1.868 0.170 -8.268 1.00 30.44 O ATOM 420 CB LYS A 36 -0.391 2.542 -9.195 1.00 10.20 C ATOM 421 CG LYS A 36 0.073 3.205 -7.910 1.00 24.14 C ATOM 422 CD LYS A 36 0.160 4.714 -8.060 1.00 52.41 C ATOM 423 CE LYS A 36 0.193 5.408 -6.707 1.00 44.40 C ATOM 424 NZ LYS A 36 -1.172 5.578 -6.136 1.00 64.33 N ATOM 0 H LYS A 36 -0.819 1.182 -11.235 1.00 22.23 H new ATOM 0 HA LYS A 36 1.152 1.045 -9.145 1.00 31.00 H new ATOM 0 HB2 LYS A 36 -0.029 3.122 -10.044 1.00 10.20 H new ATOM 0 HB3 LYS A 36 -1.480 2.566 -9.234 1.00 10.20 H new ATOM 0 HG2 LYS A 36 -0.617 2.958 -7.103 1.00 24.14 H new ATOM 0 HG3 LYS A 36 1.049 2.810 -7.628 1.00 24.14 H new ATOM 0 HD2 LYS A 36 1.055 4.973 -8.625 1.00 52.41 H new ATOM 0 HD3 LYS A 36 -0.694 5.073 -8.634 1.00 52.41 H new ATOM 0 HE2 LYS A 36 0.806 4.828 -6.017 1.00 44.40 H new ATOM 0 HE3 LYS A 36 0.667 6.384 -6.811 1.00 44.40 H new ATOM 0 HZ1 LYS A 36 -1.106 6.055 -5.214 1.00 64.33 H new ATOM 0 HZ2 LYS A 36 -1.750 6.153 -6.782 1.00 64.33 H new ATOM 0 HZ3 LYS A 36 -1.615 4.645 -6.012 1.00 64.33 H new ATOM 438 N PRO A 37 0.142 -0.522 -7.521 1.00 12.41 N ATOM 439 CA PRO A 37 -0.400 -1.419 -6.496 1.00 73.15 C ATOM 440 C PRO A 37 -1.052 -0.659 -5.346 1.00 74.44 C ATOM 441 O PRO A 37 -0.382 -0.263 -4.393 1.00 13.22 O ATOM 442 CB PRO A 37 0.833 -2.180 -6.003 1.00 72.44 C ATOM 443 CG PRO A 37 1.978 -1.271 -6.287 1.00 0.20 C ATOM 444 CD PRO A 37 1.614 -0.526 -7.541 1.00 42.34 C ATOM 0 HA PRO A 37 -1.185 -2.063 -6.892 1.00 73.15 H new ATOM 0 HB2 PRO A 37 0.760 -2.404 -4.939 1.00 72.44 H new ATOM 0 HB3 PRO A 37 0.945 -3.132 -6.523 1.00 72.44 H new ATOM 0 HG2 PRO A 37 2.145 -0.583 -5.459 1.00 0.20 H new ATOM 0 HG3 PRO A 37 2.900 -1.836 -6.422 1.00 0.20 H new ATOM 0 HD2 PRO A 37 2.019 0.486 -7.539 1.00 42.34 H new ATOM 0 HD3 PRO A 37 2.002 -1.022 -8.430 1.00 42.34 H new ATOM 452 N ASP A 38 -2.362 -0.460 -5.443 1.00 33.45 N ATOM 453 CA ASP A 38 -3.106 0.251 -4.409 1.00 25.22 C ATOM 454 C ASP A 38 -4.603 -0.013 -4.537 1.00 25.21 C ATOM 455 O ASP A 38 -5.244 -0.477 -3.594 1.00 10.10 O ATOM 456 CB ASP A 38 -2.831 1.753 -4.495 1.00 63.12 C ATOM 457 CG ASP A 38 -3.435 2.520 -3.336 1.00 35.23 C ATOM 458 OD1 ASP A 38 -4.623 2.895 -3.428 1.00 2.00 O ATOM 459 OD2 ASP A 38 -2.721 2.745 -2.336 1.00 52.52 O ATOM 0 H ASP A 38 -2.931 -0.781 -6.227 1.00 33.45 H new ATOM 0 HA ASP A 38 -2.773 -0.117 -3.439 1.00 25.22 H new ATOM 0 HB2 ASP A 38 -1.754 1.921 -4.516 1.00 63.12 H new ATOM 0 HB3 ASP A 38 -3.233 2.140 -5.431 1.00 63.12 H new ATOM 464 N ASP A 39 -5.153 0.286 -5.708 1.00 44.14 N ATOM 465 CA ASP A 39 -6.574 0.081 -5.960 1.00 54.31 C ATOM 466 C ASP A 39 -6.788 -0.767 -7.210 1.00 12.11 C ATOM 467 O ASP A 39 -7.916 -0.853 -7.693 1.00 70.13 O ATOM 468 CB ASP A 39 -7.286 1.426 -6.114 1.00 1.43 C ATOM 469 CG ASP A 39 -8.786 1.313 -5.926 1.00 20.41 C ATOM 470 OD1 ASP A 39 -9.234 1.234 -4.763 1.00 4.30 O ATOM 471 OD2 ASP A 39 -9.512 1.301 -6.942 1.00 53.00 O ATOM 0 H ASP A 39 -4.636 0.671 -6.498 1.00 44.14 H new ATOM 0 HA ASP A 39 -6.996 -0.449 -5.106 1.00 54.31 H new ATOM 0 HB2 ASP A 39 -6.884 2.132 -5.387 1.00 1.43 H new ATOM 0 HB3 ASP A 39 -7.077 1.833 -7.103 1.00 1.43 H new TER 476 ASP A 39 ATOM 477 N GLY B 1 21.774 -1.202 -18.093 1.00 3.11 N ATOM 478 CA GLY B 1 23.022 -0.777 -17.485 1.00 35.02 C ATOM 479 C GLY B 1 23.396 -1.619 -16.282 1.00 24.34 C ATOM 480 O GLY B 1 24.180 -1.190 -15.435 1.00 30.12 O ATOM 0 H1 GLY B 1 21.501 -0.526 -18.835 1.00 3.11 H new ATOM 0 H2 GLY B 1 21.896 -2.146 -18.513 1.00 3.11 H new ATOM 0 H3 GLY B 1 21.029 -1.239 -17.368 1.00 3.11 H new ATOM 0 HA2 GLY B 1 23.820 -0.831 -18.225 1.00 35.02 H new ATOM 0 HA3 GLY B 1 22.938 0.267 -17.182 1.00 35.02 H new ATOM 484 N SER B 2 22.834 -2.821 -16.204 1.00 64.34 N ATOM 485 CA SER B 2 23.110 -3.724 -15.093 1.00 11.03 C ATOM 486 C SER B 2 22.710 -3.088 -13.765 1.00 30.12 C ATOM 487 O SER B 2 23.463 -3.128 -12.791 1.00 44.44 O ATOM 488 CB SER B 2 24.593 -4.097 -15.066 1.00 45.34 C ATOM 489 OG SER B 2 24.817 -5.245 -14.266 1.00 52.40 O ATOM 0 H SER B 2 22.184 -3.192 -16.897 1.00 64.34 H new ATOM 0 HA SER B 2 22.519 -4.628 -15.237 1.00 11.03 H new ATOM 0 HB2 SER B 2 24.942 -4.284 -16.081 1.00 45.34 H new ATOM 0 HB3 SER B 2 25.174 -3.261 -14.678 1.00 45.34 H new ATOM 0 HG SER B 2 24.466 -5.089 -13.364 1.00 52.40 H new ATOM 495 N THR B 3 21.517 -2.501 -13.732 1.00 65.21 N ATOM 496 CA THR B 3 21.016 -1.855 -12.526 1.00 22.54 C ATOM 497 C THR B 3 19.495 -1.918 -12.460 1.00 55.23 C ATOM 498 O THR B 3 18.844 -2.409 -13.382 1.00 71.11 O ATOM 499 CB THR B 3 21.462 -0.383 -12.450 1.00 1.01 C ATOM 500 OG1 THR B 3 22.460 -0.121 -13.443 1.00 74.43 O ATOM 501 CG2 THR B 3 22.014 -0.055 -11.071 1.00 22.02 C ATOM 0 H THR B 3 20.880 -2.460 -14.528 1.00 65.21 H new ATOM 0 HA THR B 3 21.436 -2.398 -11.679 1.00 22.54 H new ATOM 0 HB THR B 3 20.592 0.247 -12.635 1.00 1.01 H new ATOM 0 HG1 THR B 3 22.737 0.817 -13.389 1.00 74.43 H new ATOM 0 HG21 THR B 3 22.322 0.990 -11.042 1.00 22.02 H new ATOM 0 HG22 THR B 3 21.243 -0.227 -10.320 1.00 22.02 H new ATOM 0 HG23 THR B 3 22.873 -0.693 -10.862 1.00 22.02 H new ATOM 509 N ALA B 4 18.933 -1.416 -11.365 1.00 72.22 N ATOM 510 CA ALA B 4 17.487 -1.413 -11.181 1.00 52.45 C ATOM 511 C ALA B 4 16.936 -2.834 -11.133 1.00 1.23 C ATOM 512 O ALA B 4 17.572 -3.788 -11.581 1.00 44.43 O ATOM 513 CB ALA B 4 16.815 -0.622 -12.295 1.00 23.23 C ATOM 0 H ALA B 4 19.457 -1.006 -10.592 1.00 72.22 H new ATOM 0 HA ALA B 4 17.268 -0.934 -10.226 1.00 52.45 H new ATOM 0 HB1 ALA B 4 15.735 -0.628 -12.145 1.00 23.23 H new ATOM 0 HB2 ALA B 4 17.178 0.406 -12.281 1.00 23.23 H new ATOM 0 HB3 ALA B 4 17.050 -1.077 -13.257 1.00 23.23 H new ATOM 519 N PRO B 5 15.725 -2.981 -10.575 1.00 23.32 N ATOM 520 CA PRO B 5 15.063 -4.283 -10.454 1.00 74.21 C ATOM 521 C PRO B 5 14.616 -4.834 -11.804 1.00 53.41 C ATOM 522 O PRO B 5 14.620 -4.136 -12.818 1.00 42.34 O ATOM 523 CB PRO B 5 13.849 -3.983 -9.571 1.00 21.02 C ATOM 524 CG PRO B 5 13.572 -2.535 -9.787 1.00 24.15 C ATOM 525 CD PRO B 5 14.910 -1.888 -10.019 1.00 72.23 C ATOM 0 HA PRO B 5 15.729 -5.042 -10.044 1.00 74.21 H new ATOM 0 HB2 PRO B 5 12.993 -4.596 -9.853 1.00 21.02 H new ATOM 0 HB3 PRO B 5 14.060 -4.194 -8.523 1.00 21.02 H new ATOM 0 HG2 PRO B 5 12.913 -2.387 -10.643 1.00 24.15 H new ATOM 0 HG3 PRO B 5 13.073 -2.100 -8.921 1.00 24.15 H new ATOM 0 HD2 PRO B 5 14.836 -1.049 -10.711 1.00 72.23 H new ATOM 0 HD3 PRO B 5 15.335 -1.501 -9.093 1.00 72.23 H new ATOM 533 N PRO B 6 14.220 -6.115 -11.820 1.00 33.01 N ATOM 534 CA PRO B 6 13.761 -6.787 -13.040 1.00 3.15 C ATOM 535 C PRO B 6 12.412 -6.262 -13.518 1.00 41.25 C ATOM 536 O PRO B 6 11.780 -5.443 -12.849 1.00 72.53 O ATOM 537 CB PRO B 6 13.644 -8.253 -12.614 1.00 43.33 C ATOM 538 CG PRO B 6 13.424 -8.204 -11.142 1.00 13.42 C ATOM 539 CD PRO B 6 14.188 -7.006 -10.648 1.00 63.53 C ATOM 0 HA PRO B 6 14.441 -6.624 -13.876 1.00 3.15 H new ATOM 0 HB2 PRO B 6 12.816 -8.748 -13.122 1.00 43.33 H new ATOM 0 HB3 PRO B 6 14.548 -8.810 -12.861 1.00 43.33 H new ATOM 0 HG2 PRO B 6 12.363 -8.113 -10.909 1.00 13.42 H new ATOM 0 HG3 PRO B 6 13.779 -9.117 -10.664 1.00 13.42 H new ATOM 0 HD2 PRO B 6 13.692 -6.535 -9.799 1.00 63.53 H new ATOM 0 HD3 PRO B 6 15.192 -7.276 -10.321 1.00 63.53 H new ATOM 547 N LEU B 7 11.976 -6.737 -14.680 1.00 21.23 N ATOM 548 CA LEU B 7 10.700 -6.316 -15.248 1.00 44.14 C ATOM 549 C LEU B 7 9.598 -7.316 -14.914 1.00 2.22 C ATOM 550 O LEU B 7 9.825 -8.523 -14.836 1.00 35.50 O ATOM 551 CB LEU B 7 10.822 -6.162 -16.765 1.00 71.15 C ATOM 552 CG LEU B 7 10.557 -4.763 -17.322 1.00 2.54 C ATOM 553 CD1 LEU B 7 11.353 -3.722 -16.549 1.00 50.11 C ATOM 554 CD2 LEU B 7 10.897 -4.704 -18.804 1.00 22.43 C ATOM 0 H LEU B 7 12.487 -7.414 -15.247 1.00 21.23 H new ATOM 0 HA LEU B 7 10.435 -5.353 -14.811 1.00 44.14 H new ATOM 0 HB2 LEU B 7 11.826 -6.465 -17.061 1.00 71.15 H new ATOM 0 HB3 LEU B 7 10.128 -6.857 -17.237 1.00 71.15 H new ATOM 0 HG LEU B 7 9.496 -4.542 -17.205 1.00 2.54 H new ATOM 0 HD11 LEU B 7 11.152 -2.732 -16.959 1.00 50.11 H new ATOM 0 HD12 LEU B 7 11.061 -3.746 -15.499 1.00 50.11 H new ATOM 0 HD13 LEU B 7 12.417 -3.941 -16.634 1.00 50.11 H new ATOM 0 HD21 LEU B 7 10.702 -3.701 -19.182 1.00 22.43 H new ATOM 0 HD22 LEU B 7 11.950 -4.947 -18.946 1.00 22.43 H new ATOM 0 HD23 LEU B 7 10.283 -5.422 -19.347 1.00 22.43 H new ATOM 566 N PRO B 8 8.375 -6.803 -14.713 1.00 21.32 N ATOM 567 CA PRO B 8 7.213 -7.634 -14.386 1.00 75.42 C ATOM 568 C PRO B 8 6.766 -8.494 -15.563 1.00 73.54 C ATOM 569 O PRO B 8 6.031 -9.467 -15.390 1.00 52.11 O ATOM 570 CB PRO B 8 6.132 -6.609 -14.032 1.00 60.44 C ATOM 571 CG PRO B 8 6.529 -5.373 -14.762 1.00 43.11 C ATOM 572 CD PRO B 8 8.033 -5.373 -14.789 1.00 73.24 C ATOM 0 HA PRO B 8 7.430 -8.340 -13.584 1.00 75.42 H new ATOM 0 HB2 PRO B 8 5.145 -6.952 -14.342 1.00 60.44 H new ATOM 0 HB3 PRO B 8 6.087 -6.437 -12.957 1.00 60.44 H new ATOM 0 HG2 PRO B 8 6.121 -5.368 -15.773 1.00 43.11 H new ATOM 0 HG3 PRO B 8 6.148 -4.484 -14.260 1.00 43.11 H new ATOM 0 HD2 PRO B 8 8.419 -4.915 -15.700 1.00 73.24 H new ATOM 0 HD3 PRO B 8 8.450 -4.815 -13.951 1.00 73.24 H new ATOM 580 N ARG B 9 7.214 -8.130 -16.760 1.00 64.52 N ATOM 581 CA ARG B 9 6.860 -8.869 -17.966 1.00 52.02 C ATOM 582 C ARG B 9 7.618 -10.191 -18.037 1.00 31.45 C ATOM 583 O ARG B 9 8.849 -10.212 -18.062 1.00 55.11 O ATOM 584 CB ARG B 9 7.159 -8.030 -19.210 1.00 63.40 C ATOM 585 CG ARG B 9 6.242 -8.332 -20.384 1.00 32.24 C ATOM 586 CD ARG B 9 6.840 -9.387 -21.301 1.00 52.04 C ATOM 587 NE ARG B 9 7.820 -8.819 -22.222 1.00 43.34 N ATOM 588 CZ ARG B 9 8.436 -9.522 -23.166 1.00 71.03 C ATOM 589 NH1 ARG B 9 8.173 -10.813 -23.313 1.00 62.30 N ATOM 590 NH2 ARG B 9 9.316 -8.934 -23.966 1.00 41.42 N ATOM 0 H ARG B 9 7.823 -7.328 -16.921 1.00 64.52 H new ATOM 0 HA ARG B 9 5.792 -9.084 -17.929 1.00 52.02 H new ATOM 0 HB2 ARG B 9 7.072 -6.974 -18.955 1.00 63.40 H new ATOM 0 HB3 ARG B 9 8.192 -8.201 -19.513 1.00 63.40 H new ATOM 0 HG2 ARG B 9 5.276 -8.676 -20.014 1.00 32.24 H new ATOM 0 HG3 ARG B 9 6.060 -7.418 -20.949 1.00 32.24 H new ATOM 0 HD2 ARG B 9 7.314 -10.163 -20.700 1.00 52.04 H new ATOM 0 HD3 ARG B 9 6.043 -9.867 -21.870 1.00 52.04 H new ATOM 0 HE ARG B 9 8.044 -7.828 -22.136 1.00 43.34 H new ATOM 0 HH11 ARG B 9 7.496 -11.269 -22.701 1.00 62.30 H new ATOM 0 HH12 ARG B 9 8.647 -11.351 -24.039 1.00 62.30 H new ATOM 0 HH21 ARG B 9 9.520 -7.941 -23.857 1.00 41.42 H new ATOM 0 HH22 ARG B 9 9.788 -9.475 -24.690 1.00 41.42 H new TER 604 ARG B 9