USER MOD reduce.3.24.130724 H: found=0, std=0, add=277, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 270 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 Single : A 1 TRP N :NH3+ -174:sc= 0.107 (180deg=0.0958) USER MOD Single : A 6 SER OG : rot -62:sc= 0.715 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0.0234 USER MOD Single : A 13 ASN : amide:sc= 0.0688 X(o=0.069,f=-0.096) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= 0 X(o=0,f=-0.011) USER MOD Single : A 16 ASN : amide:sc= -0.56 K(o=-0.56,f=-2!) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -0.156 X(o=-0.16,f=-0.18) USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 THR OG1 : rot -130:sc= -0.0733 USER MOD Single : A 35 ASN : amide:sc= -0.24 X(o=-0.24,f=-0.74) USER MOD Single : A 37 ASN :FLIP amide:sc= 0.707 F(o=-0.24,f=0.71) USER MOD Single : A 39 ASN : amide:sc= -0.099 K(o=-0.099,f=-1.4) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot -93:sc= 1.26 USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 1.919 -0.050 0.040 1.00 23.11 N ATOM 2 CA TRP A 1 2.448 0.096 -1.311 1.00 71.24 C ATOM 3 C TRP A 1 3.364 1.311 -1.410 1.00 35.04 C ATOM 4 O TRP A 1 2.954 2.373 -1.877 1.00 33.33 O ATOM 5 CB TRP A 1 1.303 0.222 -2.318 1.00 21.30 C ATOM 6 CG TRP A 1 0.581 -1.069 -2.561 1.00 11.14 C ATOM 7 CD1 TRP A 1 -0.233 -1.730 -1.685 1.00 40.24 C ATOM 8 CD2 TRP A 1 0.609 -1.855 -3.757 1.00 23.01 C ATOM 9 NE1 TRP A 1 -0.712 -2.879 -2.266 1.00 32.55 N ATOM 10 CE2 TRP A 1 -0.211 -2.979 -3.536 1.00 51.25 C ATOM 11 CE3 TRP A 1 1.246 -1.718 -4.993 1.00 71.13 C ATOM 12 CZ2 TRP A 1 -0.408 -3.958 -4.507 1.00 13.24 C ATOM 13 CZ3 TRP A 1 1.049 -2.691 -5.955 1.00 43.20 C ATOM 14 CH2 TRP A 1 0.227 -3.798 -5.708 1.00 23.41 C ATOM 0 H1 TRP A 1 1.382 -0.938 0.108 1.00 23.11 H new ATOM 0 H2 TRP A 1 2.705 -0.068 0.721 1.00 23.11 H new ATOM 0 H3 TRP A 1 1.292 0.751 0.256 1.00 23.11 H new ATOM 0 HA TRP A 1 3.032 -0.795 -1.544 1.00 71.24 H new ATOM 0 HB2 TRP A 1 0.592 0.965 -1.958 1.00 21.30 H new ATOM 0 HB3 TRP A 1 1.699 0.592 -3.264 1.00 21.30 H new ATOM 0 HD1 TRP A 1 -0.465 -1.398 -0.684 1.00 40.24 H new ATOM 0 HE1 TRP A 1 -1.340 -3.550 -1.823 1.00 32.55 H new ATOM 0 HE3 TRP A 1 1.881 -0.867 -5.193 1.00 71.13 H new ATOM 0 HZ2 TRP A 1 -1.040 -4.813 -4.318 1.00 13.24 H new ATOM 0 HZ3 TRP A 1 1.537 -2.596 -6.914 1.00 43.20 H new ATOM 0 HH2 TRP A 1 0.092 -4.540 -6.481 1.00 23.41 H new ATOM 25 N GLY A 2 4.606 1.148 -0.966 1.00 64.21 N ATOM 26 CA GLY A 2 5.560 2.240 -1.013 1.00 43.53 C ATOM 27 C GLY A 2 6.536 2.109 -2.166 1.00 22.33 C ATOM 28 O GLY A 2 7.614 1.532 -2.014 1.00 13.42 O ATOM 0 H GLY A 2 4.969 0.279 -0.574 1.00 64.21 H new ATOM 0 HA2 GLY A 2 5.023 3.184 -1.102 1.00 43.53 H new ATOM 0 HA3 GLY A 2 6.114 2.275 -0.075 1.00 43.53 H new ATOM 32 N CYS A 3 6.159 2.643 -3.322 1.00 72.45 N ATOM 33 CA CYS A 3 7.007 2.581 -4.507 1.00 32.33 C ATOM 34 C CYS A 3 7.033 3.925 -5.228 1.00 52.20 C ATOM 35 O CYS A 3 6.017 4.380 -5.753 1.00 55.12 O ATOM 36 CB CYS A 3 6.512 1.489 -5.457 1.00 70.15 C ATOM 37 SG CYS A 3 7.774 0.246 -5.884 1.00 10.31 S ATOM 0 H CYS A 3 5.271 3.124 -3.464 1.00 72.45 H new ATOM 0 HA CYS A 3 8.021 2.342 -4.186 1.00 32.33 H new ATOM 0 HB2 CYS A 3 5.660 0.984 -5.001 1.00 70.15 H new ATOM 0 HB3 CYS A 3 6.152 1.956 -6.374 1.00 70.15 H new ATOM 42 N VAL A 4 8.202 4.556 -5.249 1.00 45.45 N ATOM 43 CA VAL A 4 8.362 5.848 -5.907 1.00 62.11 C ATOM 44 C VAL A 4 9.424 5.781 -6.999 1.00 5.14 C ATOM 45 O VAL A 4 10.377 5.005 -6.907 1.00 55.42 O ATOM 46 CB VAL A 4 8.746 6.947 -4.899 1.00 41.30 C ATOM 47 CG1 VAL A 4 10.127 6.681 -4.318 1.00 55.13 C ATOM 48 CG2 VAL A 4 8.691 8.317 -5.559 1.00 2.04 C ATOM 0 H VAL A 4 9.053 4.194 -4.818 1.00 45.45 H new ATOM 0 HA VAL A 4 7.400 6.096 -6.355 1.00 62.11 H new ATOM 0 HB VAL A 4 8.026 6.933 -4.081 1.00 41.30 H new ATOM 0 HG11 VAL A 4 10.381 7.468 -3.608 1.00 55.13 H new ATOM 0 HG12 VAL A 4 10.128 5.718 -3.808 1.00 55.13 H new ATOM 0 HG13 VAL A 4 10.863 6.666 -5.122 1.00 55.13 H new ATOM 0 HG21 VAL A 4 8.965 9.082 -4.833 1.00 2.04 H new ATOM 0 HG22 VAL A 4 9.388 8.346 -6.397 1.00 2.04 H new ATOM 0 HG23 VAL A 4 7.680 8.506 -5.921 1.00 2.04 H new ATOM 58 N CYS A 5 9.256 6.600 -8.032 1.00 33.34 N ATOM 59 CA CYS A 5 10.199 6.635 -9.142 1.00 64.22 C ATOM 60 C CYS A 5 10.487 8.072 -9.566 1.00 41.24 C ATOM 61 O CYS A 5 9.623 8.944 -9.470 1.00 30.41 O ATOM 62 CB CYS A 5 9.651 5.841 -10.330 1.00 4.12 C ATOM 63 SG CYS A 5 9.089 4.161 -9.905 1.00 41.14 S ATOM 0 H CYS A 5 8.474 7.249 -8.123 1.00 33.34 H new ATOM 0 HA CYS A 5 11.131 6.179 -8.808 1.00 64.22 H new ATOM 0 HB2 CYS A 5 8.818 6.391 -10.768 1.00 4.12 H new ATOM 0 HB3 CYS A 5 10.425 5.771 -11.095 1.00 4.12 H new ATOM 68 N SER A 6 11.707 8.312 -10.036 1.00 61.23 N ATOM 69 CA SER A 6 12.111 9.644 -10.472 1.00 75.41 C ATOM 70 C SER A 6 11.840 9.833 -11.962 1.00 22.13 C ATOM 71 O SER A 6 12.751 10.117 -12.738 1.00 41.31 O ATOM 72 CB SER A 6 13.595 9.872 -10.179 1.00 34.45 C ATOM 73 OG SER A 6 14.029 11.120 -10.689 1.00 4.15 O ATOM 0 H SER A 6 12.433 7.601 -10.125 1.00 61.23 H new ATOM 0 HA SER A 6 11.523 10.375 -9.917 1.00 75.41 H new ATOM 0 HB2 SER A 6 13.766 9.836 -9.103 1.00 34.45 H new ATOM 0 HB3 SER A 6 14.184 9.069 -10.623 1.00 34.45 H new ATOM 0 HG SER A 6 13.930 11.127 -11.664 1.00 4.15 H new ATOM 79 N GLY A 7 10.580 9.672 -12.353 1.00 54.52 N ATOM 80 CA GLY A 7 10.210 9.829 -13.748 1.00 24.01 C ATOM 81 C GLY A 7 8.709 9.819 -13.955 1.00 12.12 C ATOM 82 O GLY A 7 8.045 10.841 -13.783 1.00 11.24 O ATOM 0 H GLY A 7 9.808 9.436 -11.729 1.00 54.52 H new ATOM 0 HA2 GLY A 7 10.619 10.766 -14.126 1.00 24.01 H new ATOM 0 HA3 GLY A 7 10.659 9.026 -14.332 1.00 24.01 H new ATOM 86 N SER A 8 8.172 8.661 -14.327 1.00 11.51 N ATOM 87 CA SER A 8 6.740 8.524 -14.563 1.00 55.11 C ATOM 88 C SER A 8 6.125 7.513 -13.600 1.00 74.01 C ATOM 89 O SER A 8 6.832 6.851 -12.840 1.00 2.33 O ATOM 90 CB SER A 8 6.478 8.094 -16.008 1.00 24.52 C ATOM 91 OG SER A 8 6.458 9.212 -16.877 1.00 54.15 O ATOM 0 H SER A 8 8.707 7.805 -14.471 1.00 11.51 H new ATOM 0 HA SER A 8 6.274 9.494 -14.390 1.00 55.11 H new ATOM 0 HB2 SER A 8 7.250 7.394 -16.328 1.00 24.52 H new ATOM 0 HB3 SER A 8 5.526 7.567 -16.067 1.00 24.52 H new ATOM 0 HG SER A 8 6.291 8.910 -17.794 1.00 54.15 H new ATOM 97 N THR A 9 4.801 7.398 -13.638 1.00 14.40 N ATOM 98 CA THR A 9 4.089 6.470 -12.769 1.00 74.11 C ATOM 99 C THR A 9 4.184 5.042 -13.294 1.00 43.13 C ATOM 100 O THR A 9 4.241 4.088 -12.519 1.00 52.11 O ATOM 101 CB THR A 9 2.604 6.856 -12.631 1.00 72.33 C ATOM 102 OG1 THR A 9 2.069 7.209 -13.912 1.00 14.14 O ATOM 103 CG2 THR A 9 2.434 8.019 -11.666 1.00 43.54 C ATOM 0 H THR A 9 4.200 7.937 -14.262 1.00 14.40 H new ATOM 0 HA THR A 9 4.564 6.527 -11.790 1.00 74.11 H new ATOM 0 HB THR A 9 2.063 5.996 -12.236 1.00 72.33 H new ATOM 0 HG1 THR A 9 1.124 7.451 -13.816 1.00 14.14 H new ATOM 0 HG21 THR A 9 1.377 8.273 -11.585 1.00 43.54 H new ATOM 0 HG22 THR A 9 2.815 7.736 -10.685 1.00 43.54 H new ATOM 0 HG23 THR A 9 2.988 8.882 -12.035 1.00 43.54 H new ATOM 111 N ALA A 10 4.203 4.903 -14.616 1.00 32.41 N ATOM 112 CA ALA A 10 4.295 3.591 -15.244 1.00 74.33 C ATOM 113 C ALA A 10 5.562 2.862 -14.811 1.00 61.12 C ATOM 114 O ALA A 10 5.552 1.649 -14.601 1.00 12.04 O ATOM 115 CB ALA A 10 4.253 3.727 -16.759 1.00 44.12 C ATOM 0 H ALA A 10 4.156 5.683 -15.272 1.00 32.41 H new ATOM 0 HA ALA A 10 3.439 3.000 -14.919 1.00 74.33 H new ATOM 0 HB1 ALA A 10 4.323 2.739 -17.215 1.00 44.12 H new ATOM 0 HB2 ALA A 10 3.316 4.199 -17.056 1.00 44.12 H new ATOM 0 HB3 ALA A 10 5.090 4.340 -17.093 1.00 44.12 H new ATOM 121 N VAL A 11 6.654 3.609 -14.681 1.00 14.35 N ATOM 122 CA VAL A 11 7.930 3.034 -14.272 1.00 54.10 C ATOM 123 C VAL A 11 8.002 2.877 -12.757 1.00 51.33 C ATOM 124 O VAL A 11 8.689 1.993 -12.247 1.00 34.02 O ATOM 125 CB VAL A 11 9.113 3.900 -14.745 1.00 15.04 C ATOM 126 CG1 VAL A 11 8.965 5.327 -14.239 1.00 42.13 C ATOM 127 CG2 VAL A 11 10.431 3.296 -14.285 1.00 41.40 C ATOM 0 H VAL A 11 6.680 4.614 -14.853 1.00 14.35 H new ATOM 0 HA VAL A 11 7.999 2.052 -14.739 1.00 54.10 H new ATOM 0 HB VAL A 11 9.111 3.925 -15.835 1.00 15.04 H new ATOM 0 HG11 VAL A 11 9.809 5.924 -14.583 1.00 42.13 H new ATOM 0 HG12 VAL A 11 8.038 5.755 -14.622 1.00 42.13 H new ATOM 0 HG13 VAL A 11 8.941 5.326 -13.149 1.00 42.13 H new ATOM 0 HG21 VAL A 11 11.256 3.920 -14.628 1.00 41.40 H new ATOM 0 HG22 VAL A 11 10.446 3.240 -13.197 1.00 41.40 H new ATOM 0 HG23 VAL A 11 10.537 2.294 -14.701 1.00 41.40 H new ATOM 137 N ALA A 12 7.288 3.742 -12.044 1.00 31.23 N ATOM 138 CA ALA A 12 7.269 3.698 -10.587 1.00 31.11 C ATOM 139 C ALA A 12 6.696 2.377 -10.085 1.00 32.11 C ATOM 140 O ALA A 12 7.277 1.727 -9.217 1.00 43.22 O ATOM 141 CB ALA A 12 6.468 4.867 -10.034 1.00 54.21 C ATOM 0 H ALA A 12 6.715 4.481 -12.451 1.00 31.23 H new ATOM 0 HA ALA A 12 8.297 3.776 -10.233 1.00 31.11 H new ATOM 0 HB1 ALA A 12 6.462 4.821 -8.945 1.00 54.21 H new ATOM 0 HB2 ALA A 12 6.923 5.804 -10.356 1.00 54.21 H new ATOM 0 HB3 ALA A 12 5.444 4.814 -10.405 1.00 54.21 H new ATOM 146 N ASN A 13 5.551 1.986 -10.636 1.00 43.23 N ATOM 147 CA ASN A 13 4.899 0.743 -10.243 1.00 32.41 C ATOM 148 C ASN A 13 5.545 -0.454 -10.935 1.00 42.51 C ATOM 149 O ASN A 13 5.539 -1.566 -10.409 1.00 34.30 O ATOM 150 CB ASN A 13 3.407 0.796 -10.580 1.00 3.21 C ATOM 151 CG ASN A 13 3.131 0.464 -12.033 1.00 54.14 C ATOM 152 OD1 ASN A 13 2.716 -0.648 -12.360 1.00 22.45 O ATOM 153 ND2 ASN A 13 3.360 1.431 -12.915 1.00 34.51 N ATOM 0 H ASN A 13 5.056 2.512 -11.356 1.00 43.23 H new ATOM 0 HA ASN A 13 5.018 0.625 -9.166 1.00 32.41 H new ATOM 0 HB2 ASN A 13 2.868 0.096 -9.941 1.00 3.21 H new ATOM 0 HB3 ASN A 13 3.022 1.791 -10.358 1.00 3.21 H new ATOM 0 HD21 ASN A 13 3.192 1.266 -13.907 1.00 34.51 H new ATOM 0 HD22 ASN A 13 3.704 2.338 -12.600 1.00 34.51 H new ATOM 160 N SER A 14 6.103 -0.215 -12.118 1.00 24.43 N ATOM 161 CA SER A 14 6.752 -1.273 -12.884 1.00 34.31 C ATOM 162 C SER A 14 7.805 -1.987 -12.042 1.00 13.14 C ATOM 163 O SER A 14 8.076 -3.172 -12.239 1.00 43.35 O ATOM 164 CB SER A 14 7.396 -0.696 -14.146 1.00 25.34 C ATOM 165 OG SER A 14 8.314 -1.614 -14.715 1.00 31.22 O ATOM 0 H SER A 14 6.119 0.701 -12.566 1.00 24.43 H new ATOM 0 HA SER A 14 5.991 -1.998 -13.172 1.00 34.31 H new ATOM 0 HB2 SER A 14 6.622 -0.452 -14.874 1.00 25.34 H new ATOM 0 HB3 SER A 14 7.910 0.234 -13.903 1.00 25.34 H new ATOM 0 HG SER A 14 8.711 -1.223 -15.521 1.00 31.22 H new ATOM 171 N HIS A 15 8.395 -1.257 -11.101 1.00 1.24 N ATOM 172 CA HIS A 15 9.419 -1.819 -10.227 1.00 34.04 C ATOM 173 C HIS A 15 8.819 -2.239 -8.888 1.00 0.00 C ATOM 174 O HIS A 15 8.855 -3.413 -8.522 1.00 0.10 O ATOM 175 CB HIS A 15 10.540 -0.804 -10.001 1.00 32.34 C ATOM 176 CG HIS A 15 11.886 -1.292 -10.439 1.00 23.11 C ATOM 177 ND1 HIS A 15 12.587 -0.729 -11.485 1.00 20.15 N ATOM 178 CD2 HIS A 15 12.662 -2.295 -9.965 1.00 73.43 C ATOM 179 CE1 HIS A 15 13.734 -1.366 -11.636 1.00 64.13 C ATOM 180 NE2 HIS A 15 13.804 -2.321 -10.726 1.00 44.14 N ATOM 0 H HIS A 15 8.182 -0.275 -10.924 1.00 1.24 H new ATOM 0 HA HIS A 15 9.832 -2.703 -10.713 1.00 34.04 H new ATOM 0 HB2 HIS A 15 10.302 0.114 -10.539 1.00 32.34 H new ATOM 0 HB3 HIS A 15 10.581 -0.550 -8.942 1.00 32.34 H new ATOM 0 HD2 HIS A 15 12.426 -2.952 -9.141 1.00 73.43 H new ATOM 0 HE1 HIS A 15 14.487 -1.144 -12.378 1.00 64.13 H new ATOM 0 HE2 HIS A 15 14.580 -2.972 -10.608 1.00 44.14 H new ATOM 188 N ASN A 16 8.269 -1.271 -8.162 1.00 30.23 N ATOM 189 CA ASN A 16 7.663 -1.541 -6.863 1.00 11.31 C ATOM 190 C ASN A 16 8.626 -2.309 -5.962 1.00 54.42 C ATOM 191 O ASN A 16 9.806 -2.452 -6.278 1.00 3.01 O ATOM 192 CB ASN A 16 6.366 -2.334 -7.037 1.00 24.44 C ATOM 193 CG ASN A 16 5.296 -1.917 -6.046 1.00 62.44 C ATOM 194 OD1 ASN A 16 5.104 -2.562 -5.015 1.00 75.25 O ATOM 195 ND2 ASN A 16 4.594 -0.834 -6.356 1.00 54.11 N ATOM 0 H ASN A 16 8.230 -0.293 -8.451 1.00 30.23 H new ATOM 0 HA ASN A 16 7.436 -0.586 -6.390 1.00 11.31 H new ATOM 0 HB2 ASN A 16 5.992 -2.195 -8.051 1.00 24.44 H new ATOM 0 HB3 ASN A 16 6.574 -3.397 -6.917 1.00 24.44 H new ATOM 0 HD21 ASN A 16 3.860 -0.505 -5.728 1.00 54.11 H new ATOM 0 HD22 ASN A 16 4.788 -0.331 -7.222 1.00 54.11 H new ATOM 201 N ALA A 17 8.112 -2.801 -4.840 1.00 12.34 N ATOM 202 CA ALA A 17 8.925 -3.556 -3.894 1.00 74.14 C ATOM 203 C ALA A 17 8.050 -4.335 -2.918 1.00 13.43 C ATOM 204 O ALA A 17 8.114 -5.561 -2.854 1.00 32.51 O ATOM 205 CB ALA A 17 9.860 -2.624 -3.140 1.00 5.51 C ATOM 0 H ALA A 17 7.136 -2.690 -4.564 1.00 12.34 H new ATOM 0 HA ALA A 17 9.522 -4.273 -4.457 1.00 74.14 H new ATOM 0 HB1 ALA A 17 10.461 -3.202 -2.437 1.00 5.51 H new ATOM 0 HB2 ALA A 17 10.516 -2.117 -3.847 1.00 5.51 H new ATOM 0 HB3 ALA A 17 9.274 -1.884 -2.594 1.00 5.51 H new ATOM 211 N GLY A 18 7.232 -3.612 -2.157 1.00 64.41 N ATOM 212 CA GLY A 18 6.357 -4.253 -1.193 1.00 10.20 C ATOM 213 C GLY A 18 5.668 -3.255 -0.283 1.00 63.20 C ATOM 214 O GLY A 18 5.987 -2.066 -0.276 1.00 10.00 O ATOM 0 H GLY A 18 7.160 -2.595 -2.191 1.00 64.41 H new ATOM 0 HA2 GLY A 18 5.604 -4.837 -1.722 1.00 10.20 H new ATOM 0 HA3 GLY A 18 6.936 -4.951 -0.589 1.00 10.20 H new ATOM 218 N PRO A 19 4.698 -3.740 0.506 1.00 1.23 N ATOM 219 CA PRO A 19 3.941 -2.898 1.438 1.00 24.41 C ATOM 220 C PRO A 19 4.792 -2.422 2.610 1.00 0.24 C ATOM 221 O PRO A 19 4.546 -1.357 3.175 1.00 12.44 O ATOM 222 CB PRO A 19 2.827 -3.826 1.928 1.00 13.14 C ATOM 223 CG PRO A 19 3.377 -5.200 1.762 1.00 30.31 C ATOM 224 CD PRO A 19 4.266 -5.147 0.550 1.00 14.23 C ATOM 0 HA PRO A 19 3.578 -1.987 0.962 1.00 24.41 H new ATOM 0 HB2 PRO A 19 2.573 -3.624 2.969 1.00 13.14 H new ATOM 0 HB3 PRO A 19 1.915 -3.692 1.346 1.00 13.14 H new ATOM 0 HG2 PRO A 19 3.939 -5.505 2.645 1.00 30.31 H new ATOM 0 HG3 PRO A 19 2.576 -5.927 1.627 1.00 30.31 H new ATOM 0 HD2 PRO A 19 5.114 -5.825 0.644 1.00 14.23 H new ATOM 0 HD3 PRO A 19 3.729 -5.431 -0.355 1.00 14.23 H new ATOM 232 N ALA A 20 5.794 -3.217 2.971 1.00 72.33 N ATOM 233 CA ALA A 20 6.682 -2.875 4.074 1.00 3.23 C ATOM 234 C ALA A 20 8.104 -2.634 3.580 1.00 45.34 C ATOM 235 O ALA A 20 9.066 -2.768 4.336 1.00 4.44 O ATOM 236 CB ALA A 20 6.666 -3.975 5.125 1.00 4.34 C ATOM 0 H ALA A 20 6.011 -4.103 2.515 1.00 72.33 H new ATOM 0 HA ALA A 20 6.321 -1.951 4.525 1.00 3.23 H new ATOM 0 HB1 ALA A 20 7.334 -3.706 5.943 1.00 4.34 H new ATOM 0 HB2 ALA A 20 5.653 -4.097 5.509 1.00 4.34 H new ATOM 0 HB3 ALA A 20 7.000 -4.911 4.677 1.00 4.34 H new ATOM 242 N TYR A 21 8.230 -2.279 2.306 1.00 44.52 N ATOM 243 CA TYR A 21 9.536 -2.022 1.709 1.00 11.14 C ATOM 244 C TYR A 21 9.618 -0.597 1.170 1.00 71.32 C ATOM 245 O TYR A 21 8.660 -0.084 0.591 1.00 41.23 O ATOM 246 CB TYR A 21 9.812 -3.022 0.585 1.00 13.31 C ATOM 247 CG TYR A 21 10.143 -4.412 1.079 1.00 54.03 C ATOM 248 CD1 TYR A 21 9.178 -5.198 1.698 1.00 65.35 C ATOM 249 CD2 TYR A 21 11.419 -4.939 0.927 1.00 2.03 C ATOM 250 CE1 TYR A 21 9.476 -6.469 2.151 1.00 43.12 C ATOM 251 CE2 TYR A 21 11.726 -6.209 1.376 1.00 15.01 C ATOM 252 CZ TYR A 21 10.751 -6.970 1.987 1.00 11.13 C ATOM 253 OH TYR A 21 11.052 -8.235 2.437 1.00 5.00 O ATOM 0 H TYR A 21 7.444 -2.163 1.667 1.00 44.52 H new ATOM 0 HA TYR A 21 10.292 -2.141 2.485 1.00 11.14 H new ATOM 0 HB2 TYR A 21 8.939 -3.075 -0.065 1.00 13.31 H new ATOM 0 HB3 TYR A 21 10.640 -2.655 -0.022 1.00 13.31 H new ATOM 0 HD1 TYR A 21 8.179 -4.809 1.827 1.00 65.35 H new ATOM 0 HD2 TYR A 21 12.185 -4.346 0.449 1.00 2.03 H new ATOM 0 HE1 TYR A 21 8.715 -7.067 2.631 1.00 43.12 H new ATOM 0 HE2 TYR A 21 12.723 -6.604 1.249 1.00 15.01 H new ATOM 0 HH TYR A 21 11.991 -8.436 2.243 1.00 5.00 H new ATOM 263 N CYS A 22 10.770 0.036 1.364 1.00 54.43 N ATOM 264 CA CYS A 22 10.980 1.402 0.898 1.00 72.34 C ATOM 265 C CYS A 22 12.034 1.444 -0.204 1.00 65.15 C ATOM 266 O CYS A 22 13.194 1.095 0.017 1.00 21.12 O ATOM 267 CB CYS A 22 11.405 2.300 2.061 1.00 43.14 C ATOM 268 SG CYS A 22 10.144 2.478 3.363 1.00 52.34 S ATOM 0 H CYS A 22 11.573 -0.375 1.841 1.00 54.43 H new ATOM 0 HA CYS A 22 10.038 1.770 0.490 1.00 72.34 H new ATOM 0 HB2 CYS A 22 12.315 1.896 2.504 1.00 43.14 H new ATOM 0 HB3 CYS A 22 11.652 3.288 1.672 1.00 43.14 H new ATOM 273 N VAL A 23 11.623 1.874 -1.393 1.00 45.21 N ATOM 274 CA VAL A 23 12.532 1.964 -2.530 1.00 21.22 C ATOM 275 C VAL A 23 12.443 3.331 -3.198 1.00 3.31 C ATOM 276 O VAL A 23 11.407 3.698 -3.751 1.00 22.41 O ATOM 277 CB VAL A 23 12.232 0.873 -3.575 1.00 43.44 C ATOM 278 CG1 VAL A 23 13.171 1.002 -4.766 1.00 15.23 C ATOM 279 CG2 VAL A 23 12.339 -0.509 -2.949 1.00 2.31 C ATOM 0 H VAL A 23 10.666 2.166 -1.594 1.00 45.21 H new ATOM 0 HA VAL A 23 13.540 1.818 -2.142 1.00 21.22 H new ATOM 0 HB VAL A 23 11.211 1.007 -3.931 1.00 43.44 H new ATOM 0 HG11 VAL A 23 12.944 0.223 -5.494 1.00 15.23 H new ATOM 0 HG12 VAL A 23 13.040 1.980 -5.229 1.00 15.23 H new ATOM 0 HG13 VAL A 23 14.202 0.895 -4.430 1.00 15.23 H new ATOM 0 HG21 VAL A 23 12.124 -1.267 -3.702 1.00 2.31 H new ATOM 0 HG22 VAL A 23 13.348 -0.657 -2.563 1.00 2.31 H new ATOM 0 HG23 VAL A 23 11.622 -0.595 -2.132 1.00 2.31 H new ATOM 289 N GLY A 24 13.539 4.083 -3.143 1.00 53.20 N ATOM 290 CA GLY A 24 13.564 5.402 -3.747 1.00 51.41 C ATOM 291 C GLY A 24 14.483 5.472 -4.950 1.00 64.22 C ATOM 292 O GLY A 24 15.706 5.465 -4.807 1.00 2.42 O ATOM 0 H GLY A 24 14.409 3.802 -2.691 1.00 53.20 H new ATOM 0 HA2 GLY A 24 12.554 5.679 -4.049 1.00 51.41 H new ATOM 0 HA3 GLY A 24 13.886 6.132 -3.005 1.00 51.41 H new ATOM 296 N TYR A 25 13.895 5.536 -6.139 1.00 40.43 N ATOM 297 CA TYR A 25 14.670 5.603 -7.373 1.00 33.22 C ATOM 298 C TYR A 25 15.159 7.024 -7.633 1.00 4.23 C ATOM 299 O TYR A 25 14.365 7.933 -7.874 1.00 54.21 O ATOM 300 CB TYR A 25 13.829 5.117 -8.555 1.00 11.14 C ATOM 301 CG TYR A 25 14.652 4.573 -9.700 1.00 70.31 C ATOM 302 CD1 TYR A 25 14.727 5.251 -10.911 1.00 23.42 C ATOM 303 CD2 TYR A 25 15.353 3.380 -9.573 1.00 4.25 C ATOM 304 CE1 TYR A 25 15.477 4.757 -11.961 1.00 25.25 C ATOM 305 CE2 TYR A 25 16.107 2.880 -10.616 1.00 63.33 C ATOM 306 CZ TYR A 25 16.166 3.571 -11.808 1.00 50.42 C ATOM 307 OH TYR A 25 16.915 3.075 -12.851 1.00 14.31 O ATOM 0 H TYR A 25 12.884 5.543 -6.275 1.00 40.43 H new ATOM 0 HA TYR A 25 15.539 4.954 -7.262 1.00 33.22 H new ATOM 0 HB2 TYR A 25 13.145 4.342 -8.209 1.00 11.14 H new ATOM 0 HB3 TYR A 25 13.217 5.942 -8.918 1.00 11.14 H new ATOM 0 HD1 TYR A 25 14.190 6.180 -11.033 1.00 23.42 H new ATOM 0 HD2 TYR A 25 15.307 2.834 -8.642 1.00 4.25 H new ATOM 0 HE1 TYR A 25 15.524 5.296 -12.896 1.00 25.25 H new ATOM 0 HE2 TYR A 25 16.648 1.953 -10.499 1.00 63.33 H new ATOM 0 HH TYR A 25 17.337 2.233 -12.579 1.00 14.31 H new ATOM 317 N CYS A 26 16.474 7.208 -7.582 1.00 44.30 N ATOM 318 CA CYS A 26 17.073 8.518 -7.812 1.00 22.43 C ATOM 319 C CYS A 26 17.967 8.498 -9.049 1.00 35.33 C ATOM 320 O CYS A 26 18.855 7.655 -9.173 1.00 15.43 O ATOM 321 CB CYS A 26 17.885 8.952 -6.590 1.00 20.22 C ATOM 322 SG CYS A 26 16.917 9.047 -5.050 1.00 11.24 S ATOM 0 H CYS A 26 17.146 6.466 -7.383 1.00 44.30 H new ATOM 0 HA CYS A 26 16.268 9.234 -7.978 1.00 22.43 H new ATOM 0 HB2 CYS A 26 18.708 8.252 -6.447 1.00 20.22 H new ATOM 0 HB3 CYS A 26 18.328 9.928 -6.789 1.00 20.22 H new ATOM 327 N GLY A 27 17.724 9.433 -9.962 1.00 41.03 N ATOM 328 CA GLY A 27 18.514 9.506 -11.177 1.00 63.43 C ATOM 329 C GLY A 27 19.821 10.246 -10.976 1.00 3.35 C ATOM 330 O GLY A 27 20.531 10.011 -9.999 1.00 64.40 O ATOM 0 H GLY A 27 16.994 10.141 -9.882 1.00 41.03 H new ATOM 0 HA2 GLY A 27 18.723 8.497 -11.532 1.00 63.43 H new ATOM 0 HA3 GLY A 27 17.934 10.004 -11.954 1.00 63.43 H new ATOM 334 N ASN A 28 20.140 11.144 -11.903 1.00 25.44 N ATOM 335 CA ASN A 28 21.373 11.920 -11.823 1.00 34.30 C ATOM 336 C ASN A 28 21.082 13.361 -11.416 1.00 42.22 C ATOM 337 O ASN A 28 21.684 14.298 -11.940 1.00 32.30 O ATOM 338 CB ASN A 28 22.103 11.895 -13.167 1.00 25.41 C ATOM 339 CG ASN A 28 21.157 12.037 -14.343 1.00 15.52 C ATOM 340 OD1 ASN A 28 20.672 11.046 -14.888 1.00 34.35 O ATOM 341 ND2 ASN A 28 20.889 13.276 -14.740 1.00 2.22 N ATOM 0 H ASN A 28 19.562 11.352 -12.718 1.00 25.44 H new ATOM 0 HA ASN A 28 22.010 11.468 -11.063 1.00 34.30 H new ATOM 0 HB2 ASN A 28 22.835 12.702 -13.194 1.00 25.41 H new ATOM 0 HB3 ASN A 28 22.655 10.960 -13.260 1.00 25.41 H new ATOM 0 HD21 ASN A 28 20.259 13.435 -15.526 1.00 2.22 H new ATOM 0 HD22 ASN A 28 21.314 14.069 -14.259 1.00 2.22 H new ATOM 348 N ASN A 29 20.156 13.530 -10.478 1.00 41.40 N ATOM 349 CA ASN A 29 19.786 14.858 -10.000 1.00 74.44 C ATOM 350 C ASN A 29 20.664 15.278 -8.826 1.00 32.13 C ATOM 351 O ASN A 29 21.127 16.416 -8.759 1.00 34.20 O ATOM 352 CB ASN A 29 18.313 14.880 -9.585 1.00 3.25 C ATOM 353 CG ASN A 29 17.396 14.368 -10.678 1.00 52.31 C ATOM 354 OD1 ASN A 29 17.329 14.940 -11.766 1.00 45.13 O ATOM 355 ND2 ASN A 29 16.682 13.285 -10.393 1.00 2.33 N ATOM 0 H ASN A 29 19.648 12.765 -10.034 1.00 41.40 H new ATOM 0 HA ASN A 29 19.938 15.566 -10.814 1.00 74.44 H new ATOM 0 HB2 ASN A 29 18.182 14.272 -8.690 1.00 3.25 H new ATOM 0 HB3 ASN A 29 18.028 15.899 -9.323 1.00 3.25 H new ATOM 0 HD21 ASN A 29 16.047 12.895 -11.089 1.00 2.33 H new ATOM 0 HD22 ASN A 29 16.769 12.843 -9.478 1.00 2.33 H new ATOM 362 N GLY A 30 20.890 14.350 -7.901 1.00 34.33 N ATOM 363 CA GLY A 30 21.712 14.643 -6.741 1.00 70.44 C ATOM 364 C GLY A 30 21.404 13.734 -5.568 1.00 12.34 C ATOM 365 O GLY A 30 20.452 12.954 -5.610 1.00 3.21 O ATOM 0 H GLY A 30 20.519 13.401 -7.934 1.00 34.33 H new ATOM 0 HA2 GLY A 30 22.763 14.541 -7.009 1.00 70.44 H new ATOM 0 HA3 GLY A 30 21.558 15.680 -6.443 1.00 70.44 H new ATOM 369 N VAL A 31 22.211 13.834 -4.516 1.00 63.54 N ATOM 370 CA VAL A 31 22.021 13.014 -3.326 1.00 34.03 C ATOM 371 C VAL A 31 20.710 13.357 -2.627 1.00 33.30 C ATOM 372 O VAL A 31 20.018 12.476 -2.114 1.00 42.55 O ATOM 373 CB VAL A 31 23.182 13.192 -2.330 1.00 21.20 C ATOM 374 CG1 VAL A 31 23.056 12.204 -1.181 1.00 24.54 C ATOM 375 CG2 VAL A 31 24.519 13.032 -3.038 1.00 22.14 C ATOM 0 H VAL A 31 23.003 14.475 -4.464 1.00 63.54 H new ATOM 0 HA VAL A 31 21.993 11.976 -3.658 1.00 34.03 H new ATOM 0 HB VAL A 31 23.133 14.200 -1.917 1.00 21.20 H new ATOM 0 HG11 VAL A 31 23.885 12.345 -0.488 1.00 24.54 H new ATOM 0 HG12 VAL A 31 22.114 12.371 -0.659 1.00 24.54 H new ATOM 0 HG13 VAL A 31 23.079 11.187 -1.572 1.00 24.54 H new ATOM 0 HG21 VAL A 31 25.329 13.161 -2.320 1.00 22.14 H new ATOM 0 HG22 VAL A 31 24.580 12.037 -3.479 1.00 22.14 H new ATOM 0 HG23 VAL A 31 24.607 13.783 -3.823 1.00 22.14 H new ATOM 385 N VAL A 32 20.373 14.642 -2.610 1.00 53.44 N ATOM 386 CA VAL A 32 19.143 15.102 -1.976 1.00 2.42 C ATOM 387 C VAL A 32 17.933 14.342 -2.506 1.00 62.51 C ATOM 388 O VAL A 32 17.146 13.789 -1.736 1.00 44.14 O ATOM 389 CB VAL A 32 18.926 16.611 -2.200 1.00 61.32 C ATOM 390 CG1 VAL A 32 17.627 17.066 -1.552 1.00 64.42 C ATOM 391 CG2 VAL A 32 20.107 17.404 -1.662 1.00 11.43 C ATOM 0 H VAL A 32 20.935 15.384 -3.028 1.00 53.44 H new ATOM 0 HA VAL A 32 19.248 14.912 -0.908 1.00 2.42 H new ATOM 0 HB VAL A 32 18.852 16.795 -3.272 1.00 61.32 H new ATOM 0 HG11 VAL A 32 17.491 18.134 -1.721 1.00 64.42 H new ATOM 0 HG12 VAL A 32 16.791 16.520 -1.990 1.00 64.42 H new ATOM 0 HG13 VAL A 32 17.667 16.870 -0.480 1.00 64.42 H new ATOM 0 HG21 VAL A 32 19.937 18.468 -1.828 1.00 11.43 H new ATOM 0 HG22 VAL A 32 20.215 17.217 -0.594 1.00 11.43 H new ATOM 0 HG23 VAL A 32 21.017 17.097 -2.178 1.00 11.43 H new ATOM 401 N THR A 33 17.790 14.316 -3.828 1.00 34.35 N ATOM 402 CA THR A 33 16.675 13.623 -4.462 1.00 2.12 C ATOM 403 C THR A 33 16.609 12.166 -4.019 1.00 3.14 C ATOM 404 O THR A 33 15.539 11.657 -3.685 1.00 24.21 O ATOM 405 CB THR A 33 16.782 13.676 -5.998 1.00 15.44 C ATOM 406 OG1 THR A 33 17.551 14.816 -6.396 1.00 50.41 O ATOM 407 CG2 THR A 33 15.401 13.742 -6.634 1.00 2.34 C ATOM 0 H THR A 33 18.432 14.767 -4.480 1.00 34.35 H new ATOM 0 HA THR A 33 15.765 14.136 -4.150 1.00 2.12 H new ATOM 0 HB THR A 33 17.278 12.767 -6.338 1.00 15.44 H new ATOM 0 HG1 THR A 33 17.065 15.314 -7.086 1.00 50.41 H new ATOM 0 HG21 THR A 33 15.501 13.779 -7.719 1.00 2.34 H new ATOM 0 HG22 THR A 33 14.828 12.859 -6.352 1.00 2.34 H new ATOM 0 HG23 THR A 33 14.883 14.636 -6.287 1.00 2.34 H new ATOM 415 N ARG A 34 17.760 11.500 -4.017 1.00 14.41 N ATOM 416 CA ARG A 34 17.832 10.101 -3.615 1.00 32.13 C ATOM 417 C ARG A 34 17.175 9.892 -2.254 1.00 35.24 C ATOM 418 O ARG A 34 16.638 8.822 -1.970 1.00 71.34 O ATOM 419 CB ARG A 34 19.289 9.637 -3.566 1.00 74.42 C ATOM 420 CG ARG A 34 19.469 8.261 -2.946 1.00 70.32 C ATOM 421 CD ARG A 34 20.046 8.354 -1.542 1.00 64.44 C ATOM 422 NE ARG A 34 19.806 7.138 -0.770 1.00 71.41 N ATOM 423 CZ ARG A 34 20.099 7.016 0.520 1.00 45.13 C ATOM 424 NH1 ARG A 34 19.851 5.877 1.154 1.00 53.34 N ATOM 425 NH2 ARG A 34 20.641 8.031 1.178 1.00 2.42 N ATOM 0 H ARG A 34 18.655 11.907 -4.289 1.00 14.41 H new ATOM 0 HA ARG A 34 17.293 9.508 -4.354 1.00 32.13 H new ATOM 0 HB2 ARG A 34 19.692 9.626 -4.579 1.00 74.42 H new ATOM 0 HB3 ARG A 34 19.873 10.361 -2.998 1.00 74.42 H new ATOM 0 HG2 ARG A 34 18.508 7.747 -2.912 1.00 70.32 H new ATOM 0 HG3 ARG A 34 20.129 7.662 -3.573 1.00 70.32 H new ATOM 0 HD2 ARG A 34 21.118 8.539 -1.602 1.00 64.44 H new ATOM 0 HD3 ARG A 34 19.604 9.205 -1.024 1.00 64.44 H new ATOM 0 HE ARG A 34 19.390 6.338 -1.248 1.00 71.41 H new ATOM 0 HH11 ARG A 34 19.435 5.093 0.651 1.00 53.34 H new ATOM 0 HH12 ARG A 34 20.077 5.785 2.144 1.00 53.34 H new ATOM 0 HH21 ARG A 34 20.834 8.908 0.694 1.00 2.42 H new ATOM 0 HH22 ARG A 34 20.865 7.935 2.168 1.00 2.42 H new ATOM 438 N ASN A 35 17.222 10.922 -1.415 1.00 33.21 N ATOM 439 CA ASN A 35 16.632 10.851 -0.083 1.00 31.40 C ATOM 440 C ASN A 35 15.133 11.130 -0.136 1.00 71.02 C ATOM 441 O ASN A 35 14.340 10.446 0.511 1.00 64.14 O ATOM 442 CB ASN A 35 17.315 11.849 0.854 1.00 21.41 C ATOM 443 CG ASN A 35 18.770 11.504 1.104 1.00 25.44 C ATOM 444 OD1 ASN A 35 19.086 10.431 1.619 1.00 31.23 O ATOM 445 ND2 ASN A 35 19.665 12.415 0.740 1.00 24.42 N ATOM 0 H ASN A 35 17.662 11.816 -1.634 1.00 33.21 H new ATOM 0 HA ASN A 35 16.782 9.842 0.300 1.00 31.40 H new ATOM 0 HB2 ASN A 35 17.250 12.849 0.425 1.00 21.41 H new ATOM 0 HB3 ASN A 35 16.782 11.874 1.804 1.00 21.41 H new ATOM 0 HD21 ASN A 35 20.659 12.239 0.884 1.00 24.42 H new ATOM 0 HD22 ASN A 35 19.358 13.291 0.317 1.00 24.42 H new ATOM 452 N ALA A 36 14.752 12.140 -0.912 1.00 31.41 N ATOM 453 CA ALA A 36 13.349 12.508 -1.052 1.00 74.10 C ATOM 454 C ALA A 36 12.516 11.324 -1.533 1.00 13.44 C ATOM 455 O ALA A 36 11.410 11.093 -1.045 1.00 62.20 O ATOM 456 CB ALA A 36 13.204 13.681 -2.010 1.00 10.21 C ATOM 0 H ALA A 36 15.396 12.717 -1.453 1.00 31.41 H new ATOM 0 HA ALA A 36 12.978 12.806 -0.071 1.00 74.10 H new ATOM 0 HB1 ALA A 36 12.151 13.945 -2.105 1.00 10.21 H new ATOM 0 HB2 ALA A 36 13.759 14.536 -1.625 1.00 10.21 H new ATOM 0 HB3 ALA A 36 13.598 13.403 -2.988 1.00 10.21 H new ATOM 462 N ASN A 37 13.054 10.579 -2.492 1.00 71.22 N ATOM 463 CA ASN A 37 12.359 9.419 -3.040 1.00 11.43 C ATOM 464 C ASN A 37 12.133 8.362 -1.963 1.00 51.31 C ATOM 465 O ASN A 37 10.996 8.000 -1.663 1.00 54.25 O ATOM 466 CB ASN A 37 13.158 8.820 -4.199 1.00 12.31 C ATOM 467 CG ASN A 37 13.060 9.656 -5.461 1.00 23.51 C ATOM 468 OD1 ASN A 37 12.304 9.167 -6.437 1.00 1.52 O flip ATOM 469 ND2 ASN A 37 13.658 10.727 -5.557 1.00 33.23 N flip ATOM 0 H ASN A 37 13.969 10.757 -2.906 1.00 71.22 H new ATOM 0 HA ASN A 37 11.388 9.749 -3.410 1.00 11.43 H new ATOM 0 HB2 ASN A 37 14.204 8.729 -3.907 1.00 12.31 H new ATOM 0 HB3 ASN A 37 12.796 7.813 -4.404 1.00 12.31 H new ATOM 0 HD21 ASN A 37 14.228 11.064 -4.781 1.00 33.23 H new ATOM 0 HD22 ASN A 37 13.584 11.278 -6.412 1.00 33.23 H new ATOM 476 N ALA A 38 13.224 7.872 -1.385 1.00 24.22 N ATOM 477 CA ALA A 38 13.146 6.859 -0.340 1.00 34.41 C ATOM 478 C ALA A 38 12.287 7.338 0.826 1.00 61.33 C ATOM 479 O ALA A 38 11.720 6.533 1.563 1.00 75.44 O ATOM 480 CB ALA A 38 14.540 6.491 0.145 1.00 1.21 C ATOM 0 H ALA A 38 14.173 8.160 -1.623 1.00 24.22 H new ATOM 0 HA ALA A 38 12.675 5.972 -0.764 1.00 34.41 H new ATOM 0 HB1 ALA A 38 14.466 5.734 0.925 1.00 1.21 H new ATOM 0 HB2 ALA A 38 15.123 6.098 -0.688 1.00 1.21 H new ATOM 0 HB3 ALA A 38 15.032 7.377 0.546 1.00 1.21 H new ATOM 486 N ASN A 39 12.197 8.654 0.987 1.00 64.12 N ATOM 487 CA ASN A 39 11.409 9.240 2.064 1.00 13.05 C ATOM 488 C ASN A 39 9.916 9.059 1.807 1.00 71.13 C ATOM 489 O ASN A 39 9.128 8.901 2.740 1.00 64.03 O ATOM 490 CB ASN A 39 11.735 10.727 2.213 1.00 42.53 C ATOM 491 CG ASN A 39 10.969 11.377 3.349 1.00 41.12 C ATOM 492 OD1 ASN A 39 10.498 10.699 4.262 1.00 5.34 O ATOM 493 ND2 ASN A 39 10.841 12.698 3.296 1.00 34.24 N ATOM 0 H ASN A 39 12.660 9.335 0.385 1.00 64.12 H new ATOM 0 HA ASN A 39 11.666 8.724 2.989 1.00 13.05 H new ATOM 0 HB2 ASN A 39 12.805 10.846 2.385 1.00 42.53 H new ATOM 0 HB3 ASN A 39 11.503 11.242 1.281 1.00 42.53 H new ATOM 0 HD21 ASN A 39 10.335 13.191 4.032 1.00 34.24 H new ATOM 0 HD22 ASN A 39 11.248 13.219 2.520 1.00 34.24 H new ATOM 500 N VAL A 40 9.534 9.082 0.534 1.00 54.22 N ATOM 501 CA VAL A 40 8.136 8.919 0.152 1.00 31.22 C ATOM 502 C VAL A 40 7.717 7.455 0.216 1.00 75.54 C ATOM 503 O VAL A 40 6.555 7.142 0.474 1.00 32.31 O ATOM 504 CB VAL A 40 7.876 9.455 -1.268 1.00 75.00 C ATOM 505 CG1 VAL A 40 6.392 9.397 -1.597 1.00 74.42 C ATOM 506 CG2 VAL A 40 8.405 10.874 -1.407 1.00 4.22 C ATOM 0 H VAL A 40 10.173 9.212 -0.250 1.00 54.22 H new ATOM 0 HA VAL A 40 7.544 9.495 0.863 1.00 31.22 H new ATOM 0 HB VAL A 40 8.407 8.822 -1.979 1.00 75.00 H new ATOM 0 HG11 VAL A 40 6.227 9.780 -2.604 1.00 74.42 H new ATOM 0 HG12 VAL A 40 6.047 8.365 -1.540 1.00 74.42 H new ATOM 0 HG13 VAL A 40 5.837 10.005 -0.883 1.00 74.42 H new ATOM 0 HG21 VAL A 40 8.213 11.237 -2.417 1.00 4.22 H new ATOM 0 HG22 VAL A 40 7.904 11.521 -0.687 1.00 4.22 H new ATOM 0 HG23 VAL A 40 9.478 10.882 -1.217 1.00 4.22 H new ATOM 516 N ALA A 41 8.671 6.561 -0.022 1.00 32.43 N ATOM 517 CA ALA A 41 8.401 5.128 0.011 1.00 3.50 C ATOM 518 C ALA A 41 8.483 4.587 1.434 1.00 34.12 C ATOM 519 O ALA A 41 7.567 3.913 1.907 1.00 54.42 O ATOM 520 CB ALA A 41 9.374 4.387 -0.894 1.00 42.52 C ATOM 0 H ALA A 41 9.638 6.803 -0.240 1.00 32.43 H new ATOM 0 HA ALA A 41 7.387 4.966 -0.354 1.00 3.50 H new ATOM 0 HB1 ALA A 41 9.161 3.319 -0.860 1.00 42.52 H new ATOM 0 HB2 ALA A 41 9.265 4.746 -1.917 1.00 42.52 H new ATOM 0 HB3 ALA A 41 10.394 4.565 -0.554 1.00 42.52 H new ATOM 526 N LYS A 42 9.585 4.884 2.113 1.00 2.33 N ATOM 527 CA LYS A 42 9.787 4.428 3.483 1.00 10.14 C ATOM 528 C LYS A 42 8.596 4.800 4.361 1.00 24.35 C ATOM 529 O LYS A 42 8.279 4.101 5.325 1.00 65.12 O ATOM 530 CB LYS A 42 11.069 5.033 4.061 1.00 54.23 C ATOM 531 CG LYS A 42 10.947 6.509 4.397 1.00 54.55 C ATOM 532 CD LYS A 42 10.634 6.723 5.868 1.00 34.41 C ATOM 533 CE LYS A 42 11.856 6.479 6.739 1.00 24.51 C ATOM 534 NZ LYS A 42 11.552 5.572 7.880 1.00 24.44 N ATOM 0 H LYS A 42 10.353 5.439 1.736 1.00 2.33 H new ATOM 0 HA LYS A 42 9.880 3.342 3.468 1.00 10.14 H new ATOM 0 HB2 LYS A 42 11.345 4.485 4.962 1.00 54.23 H new ATOM 0 HB3 LYS A 42 11.880 4.898 3.345 1.00 54.23 H new ATOM 0 HG2 LYS A 42 11.877 7.018 4.144 1.00 54.55 H new ATOM 0 HG3 LYS A 42 10.162 6.958 3.788 1.00 54.55 H new ATOM 0 HD2 LYS A 42 10.275 7.741 6.020 1.00 34.41 H new ATOM 0 HD3 LYS A 42 9.830 6.052 6.171 1.00 34.41 H new ATOM 0 HE2 LYS A 42 12.653 6.047 6.134 1.00 24.51 H new ATOM 0 HE3 LYS A 42 12.226 7.431 7.120 1.00 24.51 H new ATOM 0 HZ1 LYS A 42 12.411 5.431 8.450 1.00 24.44 H new ATOM 0 HZ2 LYS A 42 10.810 5.996 8.472 1.00 24.44 H new ATOM 0 HZ3 LYS A 42 11.223 4.655 7.516 1.00 24.44 H new ATOM 547 N THR A 43 7.938 5.904 4.022 1.00 3.03 N ATOM 548 CA THR A 43 6.783 6.368 4.779 1.00 13.04 C ATOM 549 C THR A 43 5.525 5.601 4.388 1.00 71.20 C ATOM 550 O THR A 43 4.665 5.330 5.226 1.00 5.32 O ATOM 551 CB THR A 43 6.539 7.874 4.566 1.00 70.11 C ATOM 552 OG1 THR A 43 6.558 8.180 3.167 1.00 24.12 O ATOM 553 CG2 THR A 43 7.594 8.700 5.286 1.00 42.24 C ATOM 0 H THR A 43 8.186 6.494 3.227 1.00 3.03 H new ATOM 0 HA THR A 43 7.003 6.188 5.831 1.00 13.04 H new ATOM 0 HB THR A 43 5.561 8.124 4.979 1.00 70.11 H new ATOM 0 HG1 THR A 43 7.460 8.459 2.905 1.00 24.12 H new ATOM 0 HG21 THR A 43 7.401 9.760 5.121 1.00 42.24 H new ATOM 0 HG22 THR A 43 7.557 8.486 6.354 1.00 42.24 H new ATOM 0 HG23 THR A 43 8.581 8.446 4.899 1.00 42.24 H new ATOM 561 N ALA A 44 5.424 5.252 3.109 1.00 12.25 N ATOM 562 CA ALA A 44 4.272 4.513 2.608 1.00 52.40 C ATOM 563 C ALA A 44 4.390 3.028 2.930 1.00 31.50 C ATOM 564 O ALA A 44 3.384 2.340 3.111 1.00 2.02 O ATOM 565 CB ALA A 44 4.125 4.720 1.108 1.00 55.12 C ATOM 0 H ALA A 44 6.126 5.469 2.402 1.00 12.25 H new ATOM 0 HA ALA A 44 3.381 4.896 3.106 1.00 52.40 H new ATOM 0 HB1 ALA A 44 3.261 4.163 0.747 1.00 55.12 H new ATOM 0 HB2 ALA A 44 3.986 5.781 0.899 1.00 55.12 H new ATOM 0 HB3 ALA A 44 5.023 4.365 0.602 1.00 55.12 H new