USER MOD reduce.3.24.130724 H: found=0, std=0, add=463, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 377 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 GLY N :NH3+ -131:sc= 0.0908 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ -163:sc= -0.0107 (180deg=-0.107) USER MOD Single : A 12 THR OG1 : rot 180:sc=-0.00878 USER MOD Single : A 13 HIS : no HD1:sc= -0.0573 X(o=-0.057,f=0) USER MOD Single : A 18 GLN : amide:sc= -0.748 X(o=-0.75,f=-1.2) USER MOD Single : A 25 GLN : amide:sc= -0.61 K(o=-0.61,f=-1.5) USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=0.18) USER MOD Single : A 29 GLN : amide:sc= -0.119 K(o=-0.12,f=-0.7) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 HIS : no HD1:sc= -1.71 K(o=-1.7,f=0.51) USER MOD Single : A 40 ASN : amide:sc= -0.0122 K(o=-0.012,f=-0.81) USER MOD Single : A 42 THR OG1 : rot 180:sc=-0.00907 USER MOD Single : A 44 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 45 GLN : amide:sc= -2.24 K(o=-2.2,f=-9.2!) USER MOD Single : A 46 CYS SG : rot -12:sc= 0.349 USER MOD Single : A 47 GLN : amide:sc= -5.31! C(o=-5.3!,f=-7.6!) USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 SER OG : rot -170:sc= 0 USER MOD Single : A 58 SER OG : rot 180:sc= 0 USER MOD Single : A 59 SER OG : rot 48:sc= 1.09 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 18.183 15.367 -20.647 1.00 0.00 N ATOM 2 CA GLY A 1 18.963 14.295 -21.241 1.00 0.00 C ATOM 3 C GLY A 1 19.628 13.438 -20.161 1.00 0.00 C ATOM 4 O GLY A 1 19.221 13.468 -19.002 1.00 0.00 O ATOM 0 H1 GLY A 1 17.236 15.386 -21.076 1.00 0.00 H new ATOM 0 H2 GLY A 1 18.096 15.207 -19.623 1.00 0.00 H new ATOM 0 H3 GLY A 1 18.658 16.277 -20.816 1.00 0.00 H new ATOM 0 HA2 GLY A 1 18.318 13.671 -21.860 1.00 0.00 H new ATOM 0 HA3 GLY A 1 19.725 14.715 -21.897 1.00 0.00 H new ATOM 8 N SER A 2 20.642 12.696 -20.582 1.00 0.00 N ATOM 9 CA SER A 2 21.368 11.832 -19.667 1.00 0.00 C ATOM 10 C SER A 2 20.436 10.750 -19.118 1.00 0.00 C ATOM 11 O SER A 2 19.390 11.056 -18.548 1.00 0.00 O ATOM 12 CB SER A 2 21.980 12.637 -18.519 1.00 0.00 C ATOM 13 OG SER A 2 23.403 12.582 -18.527 1.00 0.00 O ATOM 0 H SER A 2 20.978 12.675 -21.545 1.00 0.00 H new ATOM 0 HA SER A 2 22.181 11.358 -20.217 1.00 0.00 H new ATOM 0 HB2 SER A 2 21.657 13.675 -18.592 1.00 0.00 H new ATOM 0 HB3 SER A 2 21.608 12.254 -17.569 1.00 0.00 H new ATOM 0 HG SER A 2 23.755 13.110 -17.780 1.00 0.00 H new ATOM 18 N SER A 3 20.849 9.505 -19.309 1.00 0.00 N ATOM 19 CA SER A 3 20.064 8.376 -18.841 1.00 0.00 C ATOM 20 C SER A 3 20.359 8.111 -17.364 1.00 0.00 C ATOM 21 O SER A 3 21.498 7.829 -16.994 1.00 0.00 O ATOM 22 CB SER A 3 20.352 7.123 -19.672 1.00 0.00 C ATOM 23 OG SER A 3 20.049 7.317 -21.051 1.00 0.00 O ATOM 0 H SER A 3 21.717 9.254 -19.782 1.00 0.00 H new ATOM 0 HA SER A 3 19.008 8.622 -18.956 1.00 0.00 H new ATOM 0 HB2 SER A 3 21.402 6.851 -19.566 1.00 0.00 H new ATOM 0 HB3 SER A 3 19.766 6.289 -19.286 1.00 0.00 H new ATOM 0 HG SER A 3 20.248 6.496 -21.548 1.00 0.00 H new ATOM 28 N GLY A 4 19.312 8.211 -16.557 1.00 0.00 N ATOM 29 CA GLY A 4 19.443 7.987 -15.127 1.00 0.00 C ATOM 30 C GLY A 4 18.073 7.796 -14.474 1.00 0.00 C ATOM 31 O GLY A 4 17.046 7.851 -15.150 1.00 0.00 O ATOM 0 H GLY A 4 18.369 8.444 -16.867 1.00 0.00 H new ATOM 0 HA2 GLY A 4 20.061 7.107 -14.948 1.00 0.00 H new ATOM 0 HA3 GLY A 4 19.954 8.834 -14.668 1.00 0.00 H new ATOM 35 N SER A 5 18.101 7.577 -13.168 1.00 0.00 N ATOM 36 CA SER A 5 16.875 7.378 -12.416 1.00 0.00 C ATOM 37 C SER A 5 16.058 6.244 -13.037 1.00 0.00 C ATOM 38 O SER A 5 15.134 6.489 -13.812 1.00 0.00 O ATOM 39 CB SER A 5 16.045 8.662 -12.365 1.00 0.00 C ATOM 40 OG SER A 5 16.753 9.731 -11.742 1.00 0.00 O ATOM 0 H SER A 5 18.955 7.533 -12.611 1.00 0.00 H new ATOM 0 HA SER A 5 17.142 7.108 -11.394 1.00 0.00 H new ATOM 0 HB2 SER A 5 15.766 8.954 -13.377 1.00 0.00 H new ATOM 0 HB3 SER A 5 15.120 8.474 -11.821 1.00 0.00 H new ATOM 0 HG SER A 5 16.190 10.533 -11.730 1.00 0.00 H new ATOM 45 N SER A 6 16.427 5.023 -12.673 1.00 0.00 N ATOM 46 CA SER A 6 15.740 3.850 -13.186 1.00 0.00 C ATOM 47 C SER A 6 15.906 2.681 -12.213 1.00 0.00 C ATOM 48 O SER A 6 16.969 2.065 -12.152 1.00 0.00 O ATOM 49 CB SER A 6 16.264 3.466 -14.571 1.00 0.00 C ATOM 50 OG SER A 6 15.221 3.005 -15.427 1.00 0.00 O ATOM 0 H SER A 6 17.192 4.822 -12.029 1.00 0.00 H new ATOM 0 HA SER A 6 14.681 4.088 -13.282 1.00 0.00 H new ATOM 0 HB2 SER A 6 16.752 4.328 -15.026 1.00 0.00 H new ATOM 0 HB3 SER A 6 17.021 2.688 -14.470 1.00 0.00 H new ATOM 0 HG SER A 6 15.595 2.771 -16.302 1.00 0.00 H new ATOM 55 N GLY A 7 14.838 2.410 -11.476 1.00 0.00 N ATOM 56 CA GLY A 7 14.853 1.325 -10.510 1.00 0.00 C ATOM 57 C GLY A 7 13.452 1.073 -9.948 1.00 0.00 C ATOM 58 O GLY A 7 13.043 1.712 -8.979 1.00 0.00 O ATOM 0 H GLY A 7 13.958 2.923 -11.529 1.00 0.00 H new ATOM 0 HA2 GLY A 7 15.228 0.417 -10.983 1.00 0.00 H new ATOM 0 HA3 GLY A 7 15.537 1.567 -9.697 1.00 0.00 H new ATOM 62 N LYS A 8 12.754 0.141 -10.580 1.00 0.00 N ATOM 63 CA LYS A 8 11.408 -0.203 -10.155 1.00 0.00 C ATOM 64 C LYS A 8 11.381 -0.354 -8.633 1.00 0.00 C ATOM 65 O LYS A 8 12.428 -0.472 -7.998 1.00 0.00 O ATOM 66 CB LYS A 8 10.909 -1.440 -10.905 1.00 0.00 C ATOM 67 CG LYS A 8 9.814 -1.069 -11.907 1.00 0.00 C ATOM 68 CD LYS A 8 9.425 -2.275 -12.764 1.00 0.00 C ATOM 69 CE LYS A 8 8.113 -2.018 -13.508 1.00 0.00 C ATOM 70 NZ LYS A 8 6.955 -2.358 -12.650 1.00 0.00 N ATOM 0 H LYS A 8 13.096 -0.387 -11.383 1.00 0.00 H new ATOM 0 HA LYS A 8 10.712 0.597 -10.408 1.00 0.00 H new ATOM 0 HB2 LYS A 8 11.740 -1.913 -11.428 1.00 0.00 H new ATOM 0 HB3 LYS A 8 10.524 -2.170 -10.193 1.00 0.00 H new ATOM 0 HG2 LYS A 8 8.938 -0.699 -11.374 1.00 0.00 H new ATOM 0 HG3 LYS A 8 10.162 -0.259 -12.548 1.00 0.00 H new ATOM 0 HD2 LYS A 8 10.218 -2.487 -13.481 1.00 0.00 H new ATOM 0 HD3 LYS A 8 9.322 -3.157 -12.132 1.00 0.00 H new ATOM 0 HE2 LYS A 8 8.057 -0.971 -13.807 1.00 0.00 H new ATOM 0 HE3 LYS A 8 8.083 -2.612 -14.421 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 6.073 -2.178 -13.170 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 7.002 -3.363 -12.386 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 6.976 -1.773 -11.791 1.00 0.00 H new ATOM 79 N VAL A 9 10.172 -0.346 -8.090 1.00 0.00 N ATOM 80 CA VAL A 9 9.995 -0.481 -6.655 1.00 0.00 C ATOM 81 C VAL A 9 9.873 -1.963 -6.297 1.00 0.00 C ATOM 82 O VAL A 9 10.766 -2.529 -5.668 1.00 0.00 O ATOM 83 CB VAL A 9 8.792 0.346 -6.196 1.00 0.00 C ATOM 84 CG1 VAL A 9 8.446 0.048 -4.735 1.00 0.00 C ATOM 85 CG2 VAL A 9 9.040 1.840 -6.407 1.00 0.00 C ATOM 0 H VAL A 9 9.305 -0.248 -8.619 1.00 0.00 H new ATOM 0 HA VAL A 9 10.863 -0.089 -6.125 1.00 0.00 H new ATOM 0 HB VAL A 9 7.937 0.059 -6.808 1.00 0.00 H new ATOM 0 HG11 VAL A 9 7.588 0.649 -4.434 1.00 0.00 H new ATOM 0 HG12 VAL A 9 8.204 -1.009 -4.627 1.00 0.00 H new ATOM 0 HG13 VAL A 9 9.299 0.292 -4.102 1.00 0.00 H new ATOM 0 HG21 VAL A 9 8.169 2.404 -6.072 1.00 0.00 H new ATOM 0 HG22 VAL A 9 9.914 2.148 -5.834 1.00 0.00 H new ATOM 0 HG23 VAL A 9 9.213 2.034 -7.465 1.00 0.00 H new ATOM 95 N LYS A 10 8.761 -2.550 -6.713 1.00 0.00 N ATOM 96 CA LYS A 10 8.511 -3.956 -6.446 1.00 0.00 C ATOM 97 C LYS A 10 8.219 -4.142 -4.955 1.00 0.00 C ATOM 98 O LYS A 10 9.140 -4.228 -4.144 1.00 0.00 O ATOM 99 CB LYS A 10 9.671 -4.813 -6.956 1.00 0.00 C ATOM 100 CG LYS A 10 9.304 -5.505 -8.271 1.00 0.00 C ATOM 101 CD LYS A 10 8.552 -6.812 -8.012 1.00 0.00 C ATOM 102 CE LYS A 10 9.439 -8.023 -8.311 1.00 0.00 C ATOM 103 NZ LYS A 10 9.650 -8.163 -9.768 1.00 0.00 N ATOM 0 H LYS A 10 8.022 -2.077 -7.234 1.00 0.00 H new ATOM 0 HA LYS A 10 7.630 -4.297 -6.990 1.00 0.00 H new ATOM 0 HB2 LYS A 10 10.552 -4.188 -7.103 1.00 0.00 H new ATOM 0 HB3 LYS A 10 9.932 -5.561 -6.207 1.00 0.00 H new ATOM 0 HG2 LYS A 10 8.687 -4.840 -8.876 1.00 0.00 H new ATOM 0 HG3 LYS A 10 10.209 -5.709 -8.843 1.00 0.00 H new ATOM 0 HD2 LYS A 10 8.222 -6.846 -6.974 1.00 0.00 H new ATOM 0 HD3 LYS A 10 7.657 -6.850 -8.633 1.00 0.00 H new ATOM 0 HE2 LYS A 10 10.399 -7.911 -7.808 1.00 0.00 H new ATOM 0 HE3 LYS A 10 8.976 -8.927 -7.916 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 9.997 -9.121 -9.978 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 8.751 -8.003 -10.266 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 10.351 -7.464 -10.086 1.00 0.00 H new ATOM 112 N TRP A 11 6.933 -4.200 -4.639 1.00 0.00 N ATOM 113 CA TRP A 11 6.508 -4.375 -3.260 1.00 0.00 C ATOM 114 C TRP A 11 6.750 -5.835 -2.873 1.00 0.00 C ATOM 115 O TRP A 11 6.544 -6.738 -3.682 1.00 0.00 O ATOM 116 CB TRP A 11 5.053 -3.940 -3.076 1.00 0.00 C ATOM 117 CG TRP A 11 4.890 -2.496 -2.598 1.00 0.00 C ATOM 118 CD1 TRP A 11 5.236 -1.370 -3.239 1.00 0.00 C ATOM 119 CD2 TRP A 11 4.322 -2.065 -1.344 1.00 0.00 C ATOM 120 NE1 TRP A 11 4.935 -0.250 -2.491 1.00 0.00 N ATOM 121 CE2 TRP A 11 4.361 -0.686 -1.303 1.00 0.00 C ATOM 122 CE3 TRP A 11 3.793 -2.814 -0.279 1.00 0.00 C ATOM 123 CZ2 TRP A 11 3.886 0.063 -0.219 1.00 0.00 C ATOM 124 CZ3 TRP A 11 3.322 -2.052 0.797 1.00 0.00 C ATOM 125 CH2 TRP A 11 3.354 -0.663 0.854 1.00 0.00 C ATOM 0 H TRP A 11 6.172 -4.129 -5.314 1.00 0.00 H new ATOM 0 HA TRP A 11 7.088 -3.738 -2.593 1.00 0.00 H new ATOM 0 HB2 TRP A 11 4.526 -4.060 -4.023 1.00 0.00 H new ATOM 0 HB3 TRP A 11 4.574 -4.606 -2.358 1.00 0.00 H new ATOM 0 HD1 TRP A 11 5.693 -1.343 -4.217 1.00 0.00 H new ATOM 0 HE1 TRP A 11 5.103 0.719 -2.761 1.00 0.00 H new ATOM 0 HE3 TRP A 11 3.753 -3.893 -0.290 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 3.928 1.142 -0.211 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 2.905 -2.580 1.642 1.00 0.00 H new ATOM 0 HH2 TRP A 11 2.970 -0.147 1.722 1.00 0.00 H new ATOM 135 N THR A 12 7.183 -6.020 -1.634 1.00 0.00 N ATOM 136 CA THR A 12 7.454 -7.355 -1.129 1.00 0.00 C ATOM 137 C THR A 12 6.340 -7.804 -0.181 1.00 0.00 C ATOM 138 O THR A 12 5.582 -6.979 0.327 1.00 0.00 O ATOM 139 CB THR A 12 8.837 -7.341 -0.476 1.00 0.00 C ATOM 140 OG1 THR A 12 8.896 -6.081 0.187 1.00 0.00 O ATOM 141 CG2 THR A 12 9.969 -7.274 -1.503 1.00 0.00 C ATOM 0 H THR A 12 7.353 -5.268 -0.966 1.00 0.00 H new ATOM 0 HA THR A 12 7.466 -8.088 -1.936 1.00 0.00 H new ATOM 0 HB THR A 12 8.956 -8.233 0.139 1.00 0.00 H new ATOM 0 HG1 THR A 12 9.761 -5.989 0.639 1.00 0.00 H new ATOM 0 HG21 THR A 12 10.929 -7.267 -0.987 1.00 0.00 H new ATOM 0 HG22 THR A 12 9.917 -8.143 -2.159 1.00 0.00 H new ATOM 0 HG23 THR A 12 9.869 -6.365 -2.096 1.00 0.00 H new ATOM 149 N HIS A 13 6.274 -9.111 0.027 1.00 0.00 N ATOM 150 CA HIS A 13 5.265 -9.679 0.904 1.00 0.00 C ATOM 151 C HIS A 13 5.285 -8.951 2.249 1.00 0.00 C ATOM 152 O HIS A 13 4.277 -8.381 2.666 1.00 0.00 O ATOM 153 CB HIS A 13 5.458 -11.190 1.046 1.00 0.00 C ATOM 154 CG HIS A 13 4.288 -11.901 1.685 1.00 0.00 C ATOM 155 ND1 HIS A 13 4.375 -12.532 2.913 1.00 0.00 N ATOM 156 CD2 HIS A 13 3.005 -12.072 1.254 1.00 0.00 C ATOM 157 CE1 HIS A 13 3.192 -13.057 3.199 1.00 0.00 C ATOM 158 NE2 HIS A 13 2.345 -12.771 2.169 1.00 0.00 N ATOM 0 H HIS A 13 6.903 -9.793 -0.397 1.00 0.00 H new ATOM 0 HA HIS A 13 4.277 -9.536 0.467 1.00 0.00 H new ATOM 0 HB2 HIS A 13 5.635 -11.618 0.059 1.00 0.00 H new ATOM 0 HB3 HIS A 13 6.353 -11.378 1.640 1.00 0.00 H new ATOM 0 HD2 HIS A 13 2.596 -11.701 0.326 1.00 0.00 H new ATOM 0 HE1 HIS A 13 2.943 -13.613 4.091 1.00 0.00 H new ATOM 0 HE2 HIS A 13 1.365 -13.049 2.111 1.00 0.00 H new ATOM 165 N GLU A 14 6.442 -8.992 2.892 1.00 0.00 N ATOM 166 CA GLU A 14 6.607 -8.343 4.181 1.00 0.00 C ATOM 167 C GLU A 14 6.002 -6.938 4.148 1.00 0.00 C ATOM 168 O GLU A 14 5.598 -6.408 5.183 1.00 0.00 O ATOM 169 CB GLU A 14 8.081 -8.295 4.587 1.00 0.00 C ATOM 170 CG GLU A 14 8.898 -7.467 3.592 1.00 0.00 C ATOM 171 CD GLU A 14 10.046 -6.741 4.295 1.00 0.00 C ATOM 172 OE1 GLU A 14 10.698 -7.320 5.178 1.00 0.00 O ATOM 173 OE2 GLU A 14 10.254 -5.532 3.895 1.00 0.00 O ATOM 0 H GLU A 14 7.276 -9.465 2.544 1.00 0.00 H new ATOM 0 HA GLU A 14 6.077 -8.929 4.931 1.00 0.00 H new ATOM 0 HB2 GLU A 14 8.173 -7.866 5.585 1.00 0.00 H new ATOM 0 HB3 GLU A 14 8.481 -9.308 4.638 1.00 0.00 H new ATOM 0 HG2 GLU A 14 9.297 -8.117 2.814 1.00 0.00 H new ATOM 0 HG3 GLU A 14 8.251 -6.741 3.100 1.00 0.00 H new ATOM 179 N GLU A 15 5.957 -6.374 2.950 1.00 0.00 N ATOM 180 CA GLU A 15 5.408 -5.041 2.770 1.00 0.00 C ATOM 181 C GLU A 15 3.906 -5.120 2.488 1.00 0.00 C ATOM 182 O GLU A 15 3.107 -4.493 3.181 1.00 0.00 O ATOM 183 CB GLU A 15 6.138 -4.294 1.651 1.00 0.00 C ATOM 184 CG GLU A 15 7.450 -3.693 2.159 1.00 0.00 C ATOM 185 CD GLU A 15 7.521 -2.196 1.855 1.00 0.00 C ATOM 186 OE1 GLU A 15 6.750 -1.694 1.023 1.00 0.00 O ATOM 187 OE2 GLU A 15 8.417 -1.546 2.518 1.00 0.00 O ATOM 0 H GLU A 15 6.292 -6.816 2.094 1.00 0.00 H new ATOM 0 HA GLU A 15 5.556 -4.480 3.693 1.00 0.00 H new ATOM 0 HB2 GLU A 15 6.342 -4.976 0.826 1.00 0.00 H new ATOM 0 HB3 GLU A 15 5.499 -3.503 1.260 1.00 0.00 H new ATOM 0 HG2 GLU A 15 7.536 -3.854 3.234 1.00 0.00 H new ATOM 0 HG3 GLU A 15 8.293 -4.203 1.692 1.00 0.00 H new ATOM 193 N ASP A 16 3.568 -5.895 1.468 1.00 0.00 N ATOM 194 CA ASP A 16 2.176 -6.064 1.086 1.00 0.00 C ATOM 195 C ASP A 16 1.332 -6.300 2.340 1.00 0.00 C ATOM 196 O ASP A 16 0.316 -5.638 2.543 1.00 0.00 O ATOM 197 CB ASP A 16 2.001 -7.272 0.163 1.00 0.00 C ATOM 198 CG ASP A 16 2.673 -7.143 -1.205 1.00 0.00 C ATOM 199 OD1 ASP A 16 3.097 -6.050 -1.608 1.00 0.00 O ATOM 200 OD2 ASP A 16 2.757 -8.241 -1.877 1.00 0.00 O ATOM 0 H ASP A 16 4.234 -6.413 0.894 1.00 0.00 H new ATOM 0 HA ASP A 16 1.858 -5.162 0.563 1.00 0.00 H new ATOM 0 HB2 ASP A 16 2.399 -8.154 0.665 1.00 0.00 H new ATOM 0 HB3 ASP A 16 0.935 -7.444 0.013 1.00 0.00 H new ATOM 205 N GLU A 17 1.784 -7.248 3.148 1.00 0.00 N ATOM 206 CA GLU A 17 1.084 -7.580 4.378 1.00 0.00 C ATOM 207 C GLU A 17 1.088 -6.384 5.331 1.00 0.00 C ATOM 208 O GLU A 17 0.066 -6.064 5.936 1.00 0.00 O ATOM 209 CB GLU A 17 1.699 -8.814 5.042 1.00 0.00 C ATOM 210 CG GLU A 17 1.431 -10.073 4.215 1.00 0.00 C ATOM 211 CD GLU A 17 -0.035 -10.498 4.321 1.00 0.00 C ATOM 212 OE1 GLU A 17 -0.867 -10.059 3.514 1.00 0.00 O ATOM 213 OE2 GLU A 17 -0.297 -11.315 5.284 1.00 0.00 O ATOM 0 H GLU A 17 2.626 -7.797 2.975 1.00 0.00 H new ATOM 0 HA GLU A 17 0.049 -7.818 4.132 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.774 -8.672 5.157 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.285 -8.937 6.043 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.685 -9.887 3.171 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.074 -10.883 4.560 1.00 0.00 H new ATOM 219 N GLN A 18 2.251 -5.756 5.436 1.00 0.00 N ATOM 220 CA GLN A 18 2.402 -4.602 6.307 1.00 0.00 C ATOM 221 C GLN A 18 1.268 -3.603 6.064 1.00 0.00 C ATOM 222 O GLN A 18 0.498 -3.300 6.975 1.00 0.00 O ATOM 223 CB GLN A 18 3.767 -3.941 6.108 1.00 0.00 C ATOM 224 CG GLN A 18 4.677 -4.191 7.312 1.00 0.00 C ATOM 225 CD GLN A 18 6.151 -4.105 6.912 1.00 0.00 C ATOM 226 OE1 GLN A 18 6.919 -5.041 7.064 1.00 0.00 O ATOM 227 NE2 GLN A 18 6.504 -2.931 6.394 1.00 0.00 N ATOM 0 H GLN A 18 3.097 -6.024 4.933 1.00 0.00 H new ATOM 0 HA GLN A 18 2.346 -4.941 7.341 1.00 0.00 H new ATOM 0 HB2 GLN A 18 4.236 -4.332 5.205 1.00 0.00 H new ATOM 0 HB3 GLN A 18 3.638 -2.869 5.961 1.00 0.00 H new ATOM 0 HG2 GLN A 18 4.465 -3.459 8.091 1.00 0.00 H new ATOM 0 HG3 GLN A 18 4.467 -5.174 7.733 1.00 0.00 H new ATOM 0 HE21 GLN A 18 5.812 -2.189 6.294 1.00 0.00 H new ATOM 0 HE22 GLN A 18 7.467 -2.774 6.097 1.00 0.00 H new ATOM 234 N LEU A 19 1.201 -3.119 4.833 1.00 0.00 N ATOM 235 CA LEU A 19 0.175 -2.161 4.459 1.00 0.00 C ATOM 236 C LEU A 19 -1.200 -2.727 4.819 1.00 0.00 C ATOM 237 O LEU A 19 -1.983 -2.075 5.508 1.00 0.00 O ATOM 238 CB LEU A 19 0.314 -1.773 2.986 1.00 0.00 C ATOM 239 CG LEU A 19 -0.528 -0.583 2.524 1.00 0.00 C ATOM 240 CD1 LEU A 19 -0.387 0.598 3.486 1.00 0.00 C ATOM 241 CD2 LEU A 19 -0.184 -0.194 1.084 1.00 0.00 C ATOM 0 H LEU A 19 1.841 -3.373 4.081 1.00 0.00 H new ATOM 0 HA LEU A 19 0.296 -1.235 5.021 1.00 0.00 H new ATOM 0 HB2 LEU A 19 1.362 -1.550 2.787 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.051 -2.638 2.377 1.00 0.00 H new ATOM 0 HG LEU A 19 -1.576 -0.883 2.536 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -0.996 1.430 3.133 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -0.721 0.300 4.480 1.00 0.00 H new ATOM 0 HD13 LEU A 19 0.657 0.907 3.532 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -0.797 0.655 0.780 1.00 0.00 H new ATOM 0 HD22 LEU A 19 0.870 0.079 1.023 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.379 -1.038 0.423 1.00 0.00 H new ATOM 252 N ARG A 20 -1.452 -3.935 4.336 1.00 0.00 N ATOM 253 CA ARG A 20 -2.719 -4.596 4.598 1.00 0.00 C ATOM 254 C ARG A 20 -3.132 -4.393 6.056 1.00 0.00 C ATOM 255 O ARG A 20 -4.258 -3.983 6.336 1.00 0.00 O ATOM 256 CB ARG A 20 -2.629 -6.095 4.304 1.00 0.00 C ATOM 257 CG ARG A 20 -3.076 -6.401 2.873 1.00 0.00 C ATOM 258 CD ARG A 20 -3.880 -7.701 2.816 1.00 0.00 C ATOM 259 NE ARG A 20 -5.164 -7.472 2.117 1.00 0.00 N ATOM 260 CZ ARG A 20 -5.866 -8.438 1.487 1.00 0.00 C ATOM 261 NH1 ARG A 20 -5.411 -9.710 1.462 1.00 0.00 N ATOM 262 NH2 ARG A 20 -7.002 -8.121 0.894 1.00 0.00 N ATOM 0 H ARG A 20 -0.800 -4.473 3.765 1.00 0.00 H new ATOM 0 HA ARG A 20 -3.467 -4.153 3.940 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -1.604 -6.437 4.450 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -3.252 -6.646 5.009 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -3.681 -5.578 2.493 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -2.203 -6.480 2.225 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -3.307 -8.470 2.298 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -4.066 -8.067 3.825 1.00 0.00 H new ATOM 0 HE ARG A 20 -5.542 -6.525 2.111 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -4.531 -9.946 1.921 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -5.947 -10.434 0.984 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -7.337 -7.158 0.916 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -7.544 -8.839 0.414 1.00 0.00 H new ATOM 272 N ALA A 21 -2.199 -4.690 6.949 1.00 0.00 N ATOM 273 CA ALA A 21 -2.452 -4.545 8.373 1.00 0.00 C ATOM 274 C ALA A 21 -2.476 -3.058 8.734 1.00 0.00 C ATOM 275 O ALA A 21 -3.465 -2.562 9.271 1.00 0.00 O ATOM 276 CB ALA A 21 -1.394 -5.320 9.161 1.00 0.00 C ATOM 0 H ALA A 21 -1.267 -5.030 6.714 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.424 -4.963 8.635 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -1.584 -5.211 10.229 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.439 -6.375 8.890 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.405 -4.927 8.926 1.00 0.00 H new ATOM 282 N LEU A 22 -1.375 -2.390 8.425 1.00 0.00 N ATOM 283 CA LEU A 22 -1.257 -0.970 8.710 1.00 0.00 C ATOM 284 C LEU A 22 -2.588 -0.281 8.406 1.00 0.00 C ATOM 285 O LEU A 22 -2.932 0.718 9.036 1.00 0.00 O ATOM 286 CB LEU A 22 -0.067 -0.370 7.957 1.00 0.00 C ATOM 287 CG LEU A 22 1.319 -0.762 8.472 1.00 0.00 C ATOM 288 CD1 LEU A 22 2.420 -0.158 7.596 1.00 0.00 C ATOM 289 CD2 LEU A 22 1.485 -0.382 9.944 1.00 0.00 C ATOM 0 H LEU A 22 -0.557 -2.805 7.980 1.00 0.00 H new ATOM 0 HA LEU A 22 -1.049 -0.809 9.768 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -0.140 -0.663 6.910 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -0.151 0.716 7.991 1.00 0.00 H new ATOM 0 HG LEU A 22 1.414 -1.846 8.407 1.00 0.00 H new ATOM 0 HD11 LEU A 22 3.396 -0.452 7.984 1.00 0.00 H new ATOM 0 HD12 LEU A 22 2.312 -0.520 6.574 1.00 0.00 H new ATOM 0 HD13 LEU A 22 2.338 0.929 7.606 1.00 0.00 H new ATOM 0 HD21 LEU A 22 2.479 -0.672 10.285 1.00 0.00 H new ATOM 0 HD22 LEU A 22 1.362 0.695 10.058 1.00 0.00 H new ATOM 0 HD23 LEU A 22 0.732 -0.898 10.540 1.00 0.00 H new ATOM 300 N VAL A 23 -3.301 -0.842 7.442 1.00 0.00 N ATOM 301 CA VAL A 23 -4.588 -0.293 7.047 1.00 0.00 C ATOM 302 C VAL A 23 -5.615 -0.570 8.146 1.00 0.00 C ATOM 303 O VAL A 23 -6.171 0.358 8.730 1.00 0.00 O ATOM 304 CB VAL A 23 -5.002 -0.859 5.686 1.00 0.00 C ATOM 305 CG1 VAL A 23 -6.466 -0.533 5.379 1.00 0.00 C ATOM 306 CG2 VAL A 23 -4.083 -0.346 4.576 1.00 0.00 C ATOM 0 H VAL A 23 -3.013 -1.671 6.922 1.00 0.00 H new ATOM 0 HA VAL A 23 -4.522 0.789 6.929 1.00 0.00 H new ATOM 0 HB VAL A 23 -4.902 -1.943 5.730 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -6.735 -0.946 4.407 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -7.105 -0.969 6.147 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -6.603 0.548 5.364 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -4.399 -0.763 3.620 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -4.137 0.742 4.533 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -3.057 -0.650 4.783 1.00 0.00 H new ATOM 316 N ARG A 24 -5.835 -1.853 8.396 1.00 0.00 N ATOM 317 CA ARG A 24 -6.786 -2.263 9.416 1.00 0.00 C ATOM 318 C ARG A 24 -6.346 -1.751 10.789 1.00 0.00 C ATOM 319 O ARG A 24 -7.182 -1.419 11.628 1.00 0.00 O ATOM 320 CB ARG A 24 -6.915 -3.787 9.466 1.00 0.00 C ATOM 321 CG ARG A 24 -5.813 -4.403 10.328 1.00 0.00 C ATOM 322 CD ARG A 24 -5.920 -5.930 10.349 1.00 0.00 C ATOM 323 NE ARG A 24 -5.015 -6.487 11.378 1.00 0.00 N ATOM 324 CZ ARG A 24 -5.170 -7.703 11.945 1.00 0.00 C ATOM 325 NH1 ARG A 24 -6.199 -8.499 11.585 1.00 0.00 N ATOM 326 NH2 ARG A 24 -4.302 -8.101 12.855 1.00 0.00 N ATOM 0 H ARG A 24 -5.372 -2.621 7.911 1.00 0.00 H new ATOM 0 HA ARG A 24 -7.755 -1.835 9.158 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -7.891 -4.060 9.868 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -6.861 -4.193 8.456 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -4.837 -4.109 9.941 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -5.883 -4.016 11.345 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -6.948 -6.228 10.557 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -5.663 -6.334 9.370 1.00 0.00 H new ATOM 0 HE ARG A 24 -4.224 -5.917 11.678 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -6.866 -8.183 10.881 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -6.310 -9.416 12.017 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -3.527 -7.493 13.121 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -4.405 -9.017 13.292 1.00 0.00 H new ATOM 336 N GLN A 25 -5.035 -1.703 10.975 1.00 0.00 N ATOM 337 CA GLN A 25 -4.475 -1.235 12.232 1.00 0.00 C ATOM 338 C GLN A 25 -5.215 0.015 12.711 1.00 0.00 C ATOM 339 O GLN A 25 -5.894 -0.017 13.736 1.00 0.00 O ATOM 340 CB GLN A 25 -2.975 -0.967 12.096 1.00 0.00 C ATOM 341 CG GLN A 25 -2.215 -1.466 13.327 1.00 0.00 C ATOM 342 CD GLN A 25 -1.027 -2.340 12.921 1.00 0.00 C ATOM 343 OE1 GLN A 25 0.016 -1.860 12.507 1.00 0.00 O ATOM 344 NE2 GLN A 25 -1.242 -3.644 13.062 1.00 0.00 N ATOM 0 H GLN A 25 -4.345 -1.980 10.277 1.00 0.00 H new ATOM 0 HA GLN A 25 -4.605 -2.017 12.980 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -2.593 -1.462 11.203 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -2.803 0.102 11.966 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -1.863 -0.616 13.911 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -2.888 -2.036 13.968 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -2.139 -3.978 13.414 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -0.510 -4.311 12.818 1.00 0.00 H new ATOM 351 N PHE A 26 -5.059 1.085 11.947 1.00 0.00 N ATOM 352 CA PHE A 26 -5.704 2.344 12.280 1.00 0.00 C ATOM 353 C PHE A 26 -6.793 2.689 11.262 1.00 0.00 C ATOM 354 O PHE A 26 -7.917 3.018 11.638 1.00 0.00 O ATOM 355 CB PHE A 26 -4.623 3.425 12.240 1.00 0.00 C ATOM 356 CG PHE A 26 -3.341 3.051 12.985 1.00 0.00 C ATOM 357 CD1 PHE A 26 -3.211 3.345 14.306 1.00 0.00 C ATOM 358 CD2 PHE A 26 -2.329 2.424 12.325 1.00 0.00 C ATOM 359 CE1 PHE A 26 -2.020 2.998 14.998 1.00 0.00 C ATOM 360 CE2 PHE A 26 -1.139 2.077 13.017 1.00 0.00 C ATOM 361 CZ PHE A 26 -1.009 2.371 14.339 1.00 0.00 C ATOM 0 H PHE A 26 -4.495 1.107 11.097 1.00 0.00 H new ATOM 0 HA PHE A 26 -6.172 2.274 13.262 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -4.377 3.640 11.200 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -5.025 4.343 12.669 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -4.014 3.843 14.830 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -2.431 2.191 11.275 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -1.917 3.232 16.047 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -0.336 1.579 12.494 1.00 0.00 H new ATOM 0 HZ PHE A 26 -0.103 2.107 14.865 1.00 0.00 H new ATOM 370 N GLY A 27 -6.421 2.602 9.994 1.00 0.00 N ATOM 371 CA GLY A 27 -7.353 2.901 8.919 1.00 0.00 C ATOM 372 C GLY A 27 -6.621 3.483 7.708 1.00 0.00 C ATOM 373 O GLY A 27 -5.863 4.442 7.837 1.00 0.00 O ATOM 0 H GLY A 27 -5.488 2.329 9.686 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -7.882 1.993 8.628 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -8.104 3.609 9.270 1.00 0.00 H new ATOM 377 N GLN A 28 -6.876 2.877 6.556 1.00 0.00 N ATOM 378 CA GLN A 28 -6.252 3.324 5.322 1.00 0.00 C ATOM 379 C GLN A 28 -6.619 4.782 5.039 1.00 0.00 C ATOM 380 O GLN A 28 -5.965 5.446 4.237 1.00 0.00 O ATOM 381 CB GLN A 28 -6.646 2.421 4.151 1.00 0.00 C ATOM 382 CG GLN A 28 -8.132 2.064 4.210 1.00 0.00 C ATOM 383 CD GLN A 28 -8.751 2.059 2.810 1.00 0.00 C ATOM 384 OE1 GLN A 28 -8.935 1.025 2.189 1.00 0.00 O ATOM 385 NE2 GLN A 28 -9.059 3.268 2.351 1.00 0.00 N ATOM 0 H GLN A 28 -7.506 2.081 6.452 1.00 0.00 H new ATOM 0 HA GLN A 28 -5.170 3.259 5.440 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -6.426 2.924 3.209 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -6.048 1.510 4.173 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -8.256 1.084 4.670 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -8.657 2.781 4.841 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -8.878 4.092 2.924 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -9.476 3.371 1.426 1.00 0.00 H new ATOM 392 N GLN A 29 -7.666 5.237 5.713 1.00 0.00 N ATOM 393 CA GLN A 29 -8.128 6.604 5.544 1.00 0.00 C ATOM 394 C GLN A 29 -6.945 7.574 5.586 1.00 0.00 C ATOM 395 O GLN A 29 -6.919 8.559 4.850 1.00 0.00 O ATOM 396 CB GLN A 29 -9.171 6.965 6.602 1.00 0.00 C ATOM 397 CG GLN A 29 -10.588 6.683 6.095 1.00 0.00 C ATOM 398 CD GLN A 29 -11.165 7.904 5.377 1.00 0.00 C ATOM 399 OE1 GLN A 29 -11.008 9.038 5.799 1.00 0.00 O ATOM 400 NE2 GLN A 29 -11.841 7.611 4.270 1.00 0.00 N ATOM 0 H GLN A 29 -8.207 4.683 6.377 1.00 0.00 H new ATOM 0 HA GLN A 29 -8.606 6.687 4.568 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -8.986 6.392 7.511 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -9.078 8.019 6.865 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -10.572 5.831 5.416 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -11.231 6.411 6.932 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -11.935 6.640 3.972 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -12.265 8.357 3.719 1.00 0.00 H new ATOM 407 N ASP A 30 -5.995 7.260 6.455 1.00 0.00 N ATOM 408 CA ASP A 30 -4.813 8.092 6.603 1.00 0.00 C ATOM 409 C ASP A 30 -3.605 7.362 6.011 1.00 0.00 C ATOM 410 O ASP A 30 -2.915 6.625 6.713 1.00 0.00 O ATOM 411 CB ASP A 30 -4.519 8.373 8.078 1.00 0.00 C ATOM 412 CG ASP A 30 -5.672 9.008 8.857 1.00 0.00 C ATOM 413 OD1 ASP A 30 -6.731 9.318 8.291 1.00 0.00 O ATOM 414 OD2 ASP A 30 -5.448 9.183 10.116 1.00 0.00 O ATOM 0 H ASP A 30 -6.020 6.442 7.063 1.00 0.00 H new ATOM 0 HA ASP A 30 -4.996 9.034 6.086 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -4.245 7.436 8.563 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -3.652 9.030 8.141 1.00 0.00 H new ATOM 419 N TRP A 31 -3.386 7.595 4.725 1.00 0.00 N ATOM 420 CA TRP A 31 -2.274 6.969 4.030 1.00 0.00 C ATOM 421 C TRP A 31 -1.004 7.755 4.368 1.00 0.00 C ATOM 422 O TRP A 31 0.034 7.165 4.664 1.00 0.00 O ATOM 423 CB TRP A 31 -2.543 6.886 2.527 1.00 0.00 C ATOM 424 CG TRP A 31 -3.682 5.937 2.150 1.00 0.00 C ATOM 425 CD1 TRP A 31 -4.977 6.232 1.969 1.00 0.00 C ATOM 426 CD2 TRP A 31 -3.576 4.517 1.915 1.00 0.00 C ATOM 427 NE1 TRP A 31 -5.709 5.111 1.635 1.00 0.00 N ATOM 428 CE2 TRP A 31 -4.830 4.036 1.601 1.00 0.00 C ATOM 429 CE3 TRP A 31 -2.456 3.668 1.964 1.00 0.00 C ATOM 430 CZ2 TRP A 31 -5.085 2.689 1.312 1.00 0.00 C ATOM 431 CZ3 TRP A 31 -2.727 2.325 1.674 1.00 0.00 C ATOM 432 CH2 TRP A 31 -3.985 1.825 1.356 1.00 0.00 C ATOM 0 H TRP A 31 -3.960 8.209 4.146 1.00 0.00 H new ATOM 0 HA TRP A 31 -2.144 5.938 4.359 1.00 0.00 H new ATOM 0 HB2 TRP A 31 -2.777 7.883 2.155 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -1.632 6.563 2.023 1.00 0.00 H new ATOM 0 HD1 TRP A 31 -5.395 7.223 2.072 1.00 0.00 H new ATOM 0 HE1 TRP A 31 -6.711 5.078 1.448 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -1.465 4.024 2.206 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -6.076 2.337 1.069 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -1.901 1.629 1.699 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -4.113 0.774 1.144 1.00 0.00 H new ATOM 442 N LYS A 32 -1.129 9.072 4.312 1.00 0.00 N ATOM 443 CA LYS A 32 -0.006 9.944 4.609 1.00 0.00 C ATOM 444 C LYS A 32 0.776 9.375 5.794 1.00 0.00 C ATOM 445 O LYS A 32 2.006 9.346 5.775 1.00 0.00 O ATOM 446 CB LYS A 32 -0.483 11.382 4.820 1.00 0.00 C ATOM 447 CG LYS A 32 -0.582 12.128 3.488 1.00 0.00 C ATOM 448 CD LYS A 32 0.229 13.425 3.525 1.00 0.00 C ATOM 449 CE LYS A 32 -0.501 14.550 2.788 1.00 0.00 C ATOM 450 NZ LYS A 32 -1.434 15.247 3.701 1.00 0.00 N ATOM 0 H LYS A 32 -1.992 9.557 4.065 1.00 0.00 H new ATOM 0 HA LYS A 32 0.680 9.983 3.763 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -1.456 11.378 5.312 1.00 0.00 H new ATOM 0 HB3 LYS A 32 0.207 11.904 5.483 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -0.219 11.490 2.682 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -1.626 12.354 3.270 1.00 0.00 H new ATOM 0 HD2 LYS A 32 0.406 13.718 4.560 1.00 0.00 H new ATOM 0 HD3 LYS A 32 1.205 13.261 3.069 1.00 0.00 H new ATOM 0 HE2 LYS A 32 0.223 15.260 2.387 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -1.050 14.141 1.940 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -1.921 16.007 3.185 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -2.135 14.570 4.064 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -0.902 15.654 4.497 1.00 0.00 H new ATOM 459 N PHE A 33 0.032 8.937 6.798 1.00 0.00 N ATOM 460 CA PHE A 33 0.640 8.371 7.990 1.00 0.00 C ATOM 461 C PHE A 33 1.189 6.970 7.713 1.00 0.00 C ATOM 462 O PHE A 33 2.339 6.675 8.036 1.00 0.00 O ATOM 463 CB PHE A 33 -0.458 8.276 9.051 1.00 0.00 C ATOM 464 CG PHE A 33 -0.113 7.355 10.224 1.00 0.00 C ATOM 465 CD1 PHE A 33 1.140 7.371 10.753 1.00 0.00 C ATOM 466 CD2 PHE A 33 -1.058 6.522 10.735 1.00 0.00 C ATOM 467 CE1 PHE A 33 1.461 6.517 11.842 1.00 0.00 C ATOM 468 CE2 PHE A 33 -0.737 5.668 11.824 1.00 0.00 C ATOM 469 CZ PHE A 33 0.515 5.683 12.354 1.00 0.00 C ATOM 0 H PHE A 33 -0.988 8.963 6.811 1.00 0.00 H new ATOM 0 HA PHE A 33 1.469 8.998 8.318 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -0.665 9.275 9.435 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -1.374 7.920 8.580 1.00 0.00 H new ATOM 0 HD1 PHE A 33 1.890 8.032 10.345 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -2.052 6.509 10.313 1.00 0.00 H new ATOM 0 HE1 PHE A 33 2.455 6.530 12.263 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -1.488 5.007 12.231 1.00 0.00 H new ATOM 0 HZ PHE A 33 0.759 5.033 13.181 1.00 0.00 H new ATOM 478 N LEU A 34 0.340 6.144 7.118 1.00 0.00 N ATOM 479 CA LEU A 34 0.725 4.781 6.794 1.00 0.00 C ATOM 480 C LEU A 34 2.081 4.794 6.084 1.00 0.00 C ATOM 481 O LEU A 34 3.056 4.239 6.588 1.00 0.00 O ATOM 482 CB LEU A 34 -0.381 4.087 5.997 1.00 0.00 C ATOM 483 CG LEU A 34 -1.678 3.804 6.757 1.00 0.00 C ATOM 484 CD1 LEU A 34 -2.807 3.432 5.794 1.00 0.00 C ATOM 485 CD2 LEU A 34 -1.464 2.734 7.829 1.00 0.00 C ATOM 0 H LEU A 34 -0.613 6.393 6.852 1.00 0.00 H new ATOM 0 HA LEU A 34 0.847 4.193 7.703 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -0.618 4.703 5.130 1.00 0.00 H new ATOM 0 HB3 LEU A 34 0.009 3.142 5.619 1.00 0.00 H new ATOM 0 HG LEU A 34 -1.979 4.717 7.270 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -3.718 3.236 6.360 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -2.980 4.255 5.101 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -2.528 2.539 5.234 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -2.402 2.552 8.354 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -1.126 1.810 7.359 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -0.711 3.076 8.539 1.00 0.00 H new ATOM 496 N ALA A 35 2.098 5.434 4.923 1.00 0.00 N ATOM 497 CA ALA A 35 3.317 5.526 4.138 1.00 0.00 C ATOM 498 C ALA A 35 4.478 5.921 5.052 1.00 0.00 C ATOM 499 O ALA A 35 5.602 5.455 4.871 1.00 0.00 O ATOM 500 CB ALA A 35 3.112 6.519 2.992 1.00 0.00 C ATOM 0 H ALA A 35 1.287 5.893 4.508 1.00 0.00 H new ATOM 0 HA ALA A 35 3.562 4.561 3.693 1.00 0.00 H new ATOM 0 HB1 ALA A 35 4.026 6.588 2.403 1.00 0.00 H new ATOM 0 HB2 ALA A 35 2.295 6.177 2.356 1.00 0.00 H new ATOM 0 HB3 ALA A 35 2.868 7.500 3.400 1.00 0.00 H new ATOM 506 N SER A 36 4.167 6.777 6.014 1.00 0.00 N ATOM 507 CA SER A 36 5.171 7.240 6.957 1.00 0.00 C ATOM 508 C SER A 36 5.723 6.058 7.757 1.00 0.00 C ATOM 509 O SER A 36 6.918 5.999 8.040 1.00 0.00 O ATOM 510 CB SER A 36 4.594 8.297 7.902 1.00 0.00 C ATOM 511 OG SER A 36 5.380 9.485 7.915 1.00 0.00 O ATOM 0 H SER A 36 3.234 7.162 6.161 1.00 0.00 H new ATOM 0 HA SER A 36 5.983 7.700 6.393 1.00 0.00 H new ATOM 0 HB2 SER A 36 3.576 8.539 7.597 1.00 0.00 H new ATOM 0 HB3 SER A 36 4.536 7.889 8.911 1.00 0.00 H new ATOM 0 HG SER A 36 4.979 10.136 8.528 1.00 0.00 H new ATOM 516 N HIS A 37 4.825 5.146 8.100 1.00 0.00 N ATOM 517 CA HIS A 37 5.206 3.969 8.862 1.00 0.00 C ATOM 518 C HIS A 37 6.337 3.235 8.138 1.00 0.00 C ATOM 519 O HIS A 37 7.281 2.763 8.772 1.00 0.00 O ATOM 520 CB HIS A 37 3.993 3.075 9.125 1.00 0.00 C ATOM 521 CG HIS A 37 3.716 2.832 10.590 1.00 0.00 C ATOM 522 ND1 HIS A 37 4.244 1.759 11.285 1.00 0.00 N ATOM 523 CD2 HIS A 37 2.961 3.535 11.483 1.00 0.00 C ATOM 524 CE1 HIS A 37 3.820 1.822 12.538 1.00 0.00 C ATOM 525 NE2 HIS A 37 3.025 2.924 12.659 1.00 0.00 N ATOM 0 H HIS A 37 3.834 5.199 7.864 1.00 0.00 H new ATOM 0 HA HIS A 37 5.581 4.270 9.840 1.00 0.00 H new ATOM 0 HB2 HIS A 37 3.113 3.530 8.670 1.00 0.00 H new ATOM 0 HB3 HIS A 37 4.147 2.116 8.631 1.00 0.00 H new ATOM 0 HD2 HIS A 37 2.405 4.436 11.269 1.00 0.00 H new ATOM 0 HE1 HIS A 37 4.061 1.124 13.326 1.00 0.00 H new ATOM 0 HE2 HIS A 37 2.557 3.228 13.513 1.00 0.00 H new ATOM 532 N PHE A 38 6.205 3.160 6.823 1.00 0.00 N ATOM 533 CA PHE A 38 7.205 2.490 6.008 1.00 0.00 C ATOM 534 C PHE A 38 8.474 3.336 5.893 1.00 0.00 C ATOM 535 O PHE A 38 8.467 4.521 6.220 1.00 0.00 O ATOM 536 CB PHE A 38 6.598 2.311 4.613 1.00 0.00 C ATOM 537 CG PHE A 38 5.704 1.077 4.477 1.00 0.00 C ATOM 538 CD1 PHE A 38 6.261 -0.145 4.264 1.00 0.00 C ATOM 539 CD2 PHE A 38 4.353 1.202 4.571 1.00 0.00 C ATOM 540 CE1 PHE A 38 5.432 -1.291 4.137 1.00 0.00 C ATOM 541 CE2 PHE A 38 3.524 0.056 4.444 1.00 0.00 C ATOM 542 CZ PHE A 38 4.081 -1.167 4.230 1.00 0.00 C ATOM 0 H PHE A 38 5.421 3.552 6.301 1.00 0.00 H new ATOM 0 HA PHE A 38 7.476 1.536 6.460 1.00 0.00 H new ATOM 0 HB2 PHE A 38 6.015 3.198 4.365 1.00 0.00 H new ATOM 0 HB3 PHE A 38 7.405 2.245 3.883 1.00 0.00 H new ATOM 0 HD1 PHE A 38 7.334 -0.244 4.191 1.00 0.00 H new ATOM 0 HD2 PHE A 38 3.911 2.172 4.742 1.00 0.00 H new ATOM 0 HE1 PHE A 38 5.875 -2.261 3.967 1.00 0.00 H new ATOM 0 HE2 PHE A 38 2.451 0.155 4.517 1.00 0.00 H new ATOM 0 HZ PHE A 38 3.451 -2.039 4.134 1.00 0.00 H new ATOM 551 N PRO A 39 9.563 2.675 5.415 1.00 0.00 N ATOM 552 CA PRO A 39 10.838 3.352 5.254 1.00 0.00 C ATOM 553 C PRO A 39 10.819 4.273 4.033 1.00 0.00 C ATOM 554 O PRO A 39 10.462 5.446 4.141 1.00 0.00 O ATOM 555 CB PRO A 39 11.865 2.237 5.141 1.00 0.00 C ATOM 556 CG PRO A 39 11.082 0.986 4.776 1.00 0.00 C ATOM 557 CD PRO A 39 9.609 1.271 5.018 1.00 0.00 C ATOM 0 HA PRO A 39 11.074 4.009 6.091 1.00 0.00 H new ATOM 0 HB2 PRO A 39 12.610 2.468 4.380 1.00 0.00 H new ATOM 0 HB3 PRO A 39 12.401 2.102 6.081 1.00 0.00 H new ATOM 0 HG2 PRO A 39 11.253 0.719 3.733 1.00 0.00 H new ATOM 0 HG3 PRO A 39 11.411 0.140 5.379 1.00 0.00 H new ATOM 0 HD2 PRO A 39 9.019 1.094 4.119 1.00 0.00 H new ATOM 0 HD3 PRO A 39 9.204 0.626 5.797 1.00 0.00 H new ATOM 562 N ASN A 40 11.207 3.709 2.899 1.00 0.00 N ATOM 563 CA ASN A 40 11.239 4.465 1.658 1.00 0.00 C ATOM 564 C ASN A 40 9.943 4.220 0.884 1.00 0.00 C ATOM 565 O ASN A 40 9.922 3.443 -0.069 1.00 0.00 O ATOM 566 CB ASN A 40 12.408 4.024 0.775 1.00 0.00 C ATOM 567 CG ASN A 40 13.731 4.089 1.543 1.00 0.00 C ATOM 568 OD1 ASN A 40 13.869 4.786 2.534 1.00 0.00 O ATOM 569 ND2 ASN A 40 14.690 3.324 1.030 1.00 0.00 N ATOM 0 H ASN A 40 11.502 2.736 2.813 1.00 0.00 H new ATOM 0 HA ASN A 40 11.354 5.520 1.908 1.00 0.00 H new ATOM 0 HB2 ASN A 40 12.238 3.007 0.422 1.00 0.00 H new ATOM 0 HB3 ASN A 40 12.463 4.663 -0.107 1.00 0.00 H new ATOM 0 HD21 ASN A 40 15.610 3.296 1.469 1.00 0.00 H new ATOM 0 HD22 ASN A 40 14.506 2.765 0.197 1.00 0.00 H new ATOM 575 N ARG A 41 8.892 4.898 1.322 1.00 0.00 N ATOM 576 CA ARG A 41 7.595 4.764 0.682 1.00 0.00 C ATOM 577 C ARG A 41 6.836 6.093 0.737 1.00 0.00 C ATOM 578 O ARG A 41 7.336 7.075 1.283 1.00 0.00 O ATOM 579 CB ARG A 41 6.756 3.678 1.357 1.00 0.00 C ATOM 580 CG ARG A 41 7.349 2.290 1.103 1.00 0.00 C ATOM 581 CD ARG A 41 6.873 1.729 -0.238 1.00 0.00 C ATOM 582 NE ARG A 41 7.812 0.688 -0.715 1.00 0.00 N ATOM 583 CZ ARG A 41 8.840 0.926 -1.557 1.00 0.00 C ATOM 584 NH1 ARG A 41 9.070 2.172 -2.024 1.00 0.00 N ATOM 585 NH2 ARG A 41 9.618 -0.078 -1.917 1.00 0.00 N ATOM 0 H ARG A 41 8.913 5.542 2.113 1.00 0.00 H new ATOM 0 HA ARG A 41 7.766 4.481 -0.357 1.00 0.00 H new ATOM 0 HB2 ARG A 41 6.707 3.866 2.430 1.00 0.00 H new ATOM 0 HB3 ARG A 41 5.734 3.716 0.979 1.00 0.00 H new ATOM 0 HG2 ARG A 41 8.437 2.348 1.111 1.00 0.00 H new ATOM 0 HG3 ARG A 41 7.060 1.614 1.908 1.00 0.00 H new ATOM 0 HD2 ARG A 41 5.874 1.307 -0.131 1.00 0.00 H new ATOM 0 HD3 ARG A 41 6.803 2.531 -0.973 1.00 0.00 H new ATOM 0 HE ARG A 41 7.673 -0.268 -0.387 1.00 0.00 H new ATOM 0 HH11 ARG A 41 8.465 2.943 -1.741 1.00 0.00 H new ATOM 0 HH12 ARG A 41 9.849 2.343 -2.660 1.00 0.00 H new ATOM 0 HH21 ARG A 41 9.438 -1.016 -1.560 1.00 0.00 H new ATOM 0 HH22 ARG A 41 10.399 0.085 -2.553 1.00 0.00 H new ATOM 595 N THR A 42 5.641 6.078 0.165 1.00 0.00 N ATOM 596 CA THR A 42 4.808 7.268 0.142 1.00 0.00 C ATOM 597 C THR A 42 3.331 6.885 0.045 1.00 0.00 C ATOM 598 O THR A 42 2.991 5.855 -0.536 1.00 0.00 O ATOM 599 CB THR A 42 5.283 8.155 -1.011 1.00 0.00 C ATOM 600 OG1 THR A 42 4.377 9.255 -0.999 1.00 0.00 O ATOM 601 CG2 THR A 42 5.062 7.506 -2.379 1.00 0.00 C ATOM 0 H THR A 42 5.230 5.261 -0.286 1.00 0.00 H new ATOM 0 HA THR A 42 4.903 7.835 1.068 1.00 0.00 H new ATOM 0 HB THR A 42 6.342 8.380 -0.883 1.00 0.00 H new ATOM 0 HG1 THR A 42 4.613 9.881 -1.715 1.00 0.00 H new ATOM 0 HG21 THR A 42 5.416 8.177 -3.162 1.00 0.00 H new ATOM 0 HG22 THR A 42 5.613 6.567 -2.429 1.00 0.00 H new ATOM 0 HG23 THR A 42 3.999 7.311 -2.522 1.00 0.00 H new ATOM 609 N ASP A 43 2.493 7.732 0.622 1.00 0.00 N ATOM 610 CA ASP A 43 1.060 7.495 0.607 1.00 0.00 C ATOM 611 C ASP A 43 0.638 7.025 -0.787 1.00 0.00 C ATOM 612 O ASP A 43 -0.225 6.160 -0.920 1.00 0.00 O ATOM 613 CB ASP A 43 0.285 8.775 0.929 1.00 0.00 C ATOM 614 CG ASP A 43 0.682 9.996 0.098 1.00 0.00 C ATOM 615 OD1 ASP A 43 1.869 10.221 -0.181 1.00 0.00 O ATOM 616 OD2 ASP A 43 -0.301 10.745 -0.273 1.00 0.00 O ATOM 0 H ASP A 43 2.779 8.584 1.104 1.00 0.00 H new ATOM 0 HA ASP A 43 0.837 6.739 1.360 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -0.778 8.585 0.783 1.00 0.00 H new ATOM 0 HB3 ASP A 43 0.425 9.011 1.984 1.00 0.00 H new ATOM 621 N GLN A 44 1.268 7.618 -1.791 1.00 0.00 N ATOM 622 CA GLN A 44 0.971 7.272 -3.170 1.00 0.00 C ATOM 623 C GLN A 44 1.288 5.797 -3.428 1.00 0.00 C ATOM 624 O GLN A 44 0.429 5.045 -3.885 1.00 0.00 O ATOM 625 CB GLN A 44 1.735 8.175 -4.140 1.00 0.00 C ATOM 626 CG GLN A 44 0.787 8.816 -5.155 1.00 0.00 C ATOM 627 CD GLN A 44 1.302 8.627 -6.583 1.00 0.00 C ATOM 628 OE1 GLN A 44 0.997 7.656 -7.256 1.00 0.00 O ATOM 629 NE2 GLN A 44 2.098 9.605 -7.006 1.00 0.00 N ATOM 0 H GLN A 44 1.983 8.336 -1.676 1.00 0.00 H new ATOM 0 HA GLN A 44 -0.094 7.430 -3.342 1.00 0.00 H new ATOM 0 HB2 GLN A 44 2.257 8.953 -3.583 1.00 0.00 H new ATOM 0 HB3 GLN A 44 2.494 7.593 -4.663 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -0.205 8.374 -5.061 1.00 0.00 H new ATOM 0 HG3 GLN A 44 0.684 9.880 -4.940 1.00 0.00 H new ATOM 0 HE21 GLN A 44 2.313 10.390 -6.391 1.00 0.00 H new ATOM 0 HE22 GLN A 44 2.494 9.570 -7.946 1.00 0.00 H new ATOM 636 N GLN A 45 2.523 5.429 -3.122 1.00 0.00 N ATOM 637 CA GLN A 45 2.964 4.057 -3.315 1.00 0.00 C ATOM 638 C GLN A 45 2.033 3.092 -2.579 1.00 0.00 C ATOM 639 O GLN A 45 1.576 2.105 -3.154 1.00 0.00 O ATOM 640 CB GLN A 45 4.413 3.879 -2.857 1.00 0.00 C ATOM 641 CG GLN A 45 5.390 4.418 -3.904 1.00 0.00 C ATOM 642 CD GLN A 45 6.192 3.282 -4.542 1.00 0.00 C ATOM 643 OE1 GLN A 45 7.211 2.845 -4.033 1.00 0.00 O ATOM 644 NE2 GLN A 45 5.677 2.830 -5.682 1.00 0.00 N ATOM 0 H GLN A 45 3.232 6.056 -2.742 1.00 0.00 H new ATOM 0 HA GLN A 45 2.923 3.828 -4.380 1.00 0.00 H new ATOM 0 HB2 GLN A 45 4.565 4.398 -1.911 1.00 0.00 H new ATOM 0 HB3 GLN A 45 4.614 2.823 -2.677 1.00 0.00 H new ATOM 0 HG2 GLN A 45 4.841 4.958 -4.675 1.00 0.00 H new ATOM 0 HG3 GLN A 45 6.070 5.131 -3.439 1.00 0.00 H new ATOM 0 HE21 GLN A 45 4.820 3.241 -6.053 1.00 0.00 H new ATOM 0 HE22 GLN A 45 6.139 2.072 -6.185 1.00 0.00 H new ATOM 651 N CYS A 46 1.780 3.410 -1.318 1.00 0.00 N ATOM 652 CA CYS A 46 0.911 2.583 -0.498 1.00 0.00 C ATOM 653 C CYS A 46 -0.471 2.542 -1.152 1.00 0.00 C ATOM 654 O CYS A 46 -0.895 1.501 -1.651 1.00 0.00 O ATOM 655 CB CYS A 46 0.846 3.089 0.945 1.00 0.00 C ATOM 656 SG CYS A 46 2.242 2.408 1.912 1.00 0.00 S ATOM 0 H CYS A 46 2.161 4.229 -0.844 1.00 0.00 H new ATOM 0 HA CYS A 46 1.314 1.572 -0.441 1.00 0.00 H new ATOM 0 HB2 CYS A 46 0.881 4.178 0.959 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -0.100 2.795 1.400 1.00 0.00 H new ATOM 0 HG CYS A 46 2.823 1.465 1.231 1.00 0.00 H new ATOM 661 N GLN A 47 -1.137 3.687 -1.127 1.00 0.00 N ATOM 662 CA GLN A 47 -2.462 3.796 -1.711 1.00 0.00 C ATOM 663 C GLN A 47 -2.498 3.108 -3.078 1.00 0.00 C ATOM 664 O GLN A 47 -3.379 2.291 -3.342 1.00 0.00 O ATOM 665 CB GLN A 47 -2.895 5.259 -1.822 1.00 0.00 C ATOM 666 CG GLN A 47 -4.407 5.370 -2.028 1.00 0.00 C ATOM 667 CD GLN A 47 -5.026 6.355 -1.034 1.00 0.00 C ATOM 668 OE1 GLN A 47 -4.355 7.191 -0.452 1.00 0.00 O ATOM 669 NE2 GLN A 47 -6.337 6.211 -0.874 1.00 0.00 N ATOM 0 H GLN A 47 -0.783 4.548 -0.711 1.00 0.00 H new ATOM 0 HA GLN A 47 -3.170 3.292 -1.053 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -2.607 5.797 -0.918 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -2.375 5.733 -2.654 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -4.616 5.697 -3.047 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -4.867 4.389 -1.907 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -6.838 5.490 -1.393 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -6.843 6.822 -0.232 1.00 0.00 H new ATOM 676 N TYR A 48 -1.530 3.463 -3.909 1.00 0.00 N ATOM 677 CA TYR A 48 -1.439 2.889 -5.241 1.00 0.00 C ATOM 678 C TYR A 48 -1.287 1.369 -5.174 1.00 0.00 C ATOM 679 O TYR A 48 -2.149 0.633 -5.652 1.00 0.00 O ATOM 680 CB TYR A 48 -0.182 3.489 -5.873 1.00 0.00 C ATOM 681 CG TYR A 48 0.145 2.929 -7.259 1.00 0.00 C ATOM 682 CD1 TYR A 48 0.794 1.717 -7.378 1.00 0.00 C ATOM 683 CD2 TYR A 48 -0.208 3.637 -8.390 1.00 0.00 C ATOM 684 CE1 TYR A 48 1.103 1.189 -8.681 1.00 0.00 C ATOM 685 CE2 TYR A 48 0.099 3.109 -9.694 1.00 0.00 C ATOM 686 CZ TYR A 48 0.740 1.912 -9.776 1.00 0.00 C ATOM 687 OH TYR A 48 1.030 1.414 -11.007 1.00 0.00 O ATOM 0 H TYR A 48 -0.801 4.141 -3.686 1.00 0.00 H new ATOM 0 HA TYR A 48 -2.340 3.106 -5.815 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -0.306 4.569 -5.949 1.00 0.00 H new ATOM 0 HB3 TYR A 48 0.666 3.311 -5.211 1.00 0.00 H new ATOM 0 HD1 TYR A 48 1.070 1.164 -6.492 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -0.714 4.586 -8.297 1.00 0.00 H new ATOM 0 HE1 TYR A 48 1.611 0.242 -8.787 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -0.174 3.651 -10.587 1.00 0.00 H new ATOM 0 HH TYR A 48 0.712 2.035 -11.695 1.00 0.00 H new ATOM 696 N ARG A 49 -0.182 0.943 -4.579 1.00 0.00 N ATOM 697 CA ARG A 49 0.094 -0.477 -4.443 1.00 0.00 C ATOM 698 C ARG A 49 -1.117 -1.201 -3.854 1.00 0.00 C ATOM 699 O ARG A 49 -1.296 -2.399 -4.070 1.00 0.00 O ATOM 700 CB ARG A 49 1.310 -0.718 -3.546 1.00 0.00 C ATOM 701 CG ARG A 49 1.526 -2.214 -3.306 1.00 0.00 C ATOM 702 CD ARG A 49 2.048 -2.903 -4.568 1.00 0.00 C ATOM 703 NE ARG A 49 2.009 -4.373 -4.395 1.00 0.00 N ATOM 704 CZ ARG A 49 2.756 -5.238 -5.114 1.00 0.00 C ATOM 705 NH1 ARG A 49 3.608 -4.788 -6.060 1.00 0.00 N ATOM 706 NH2 ARG A 49 2.641 -6.532 -4.876 1.00 0.00 N ATOM 0 H ARG A 49 0.532 1.556 -4.186 1.00 0.00 H new ATOM 0 HA ARG A 49 0.306 -0.869 -5.438 1.00 0.00 H new ATOM 0 HB2 ARG A 49 2.199 -0.288 -4.008 1.00 0.00 H new ATOM 0 HB3 ARG A 49 1.169 -0.210 -2.592 1.00 0.00 H new ATOM 0 HG2 ARG A 49 2.235 -2.356 -2.490 1.00 0.00 H new ATOM 0 HG3 ARG A 49 0.588 -2.675 -2.997 1.00 0.00 H new ATOM 0 HD2 ARG A 49 1.443 -2.613 -5.427 1.00 0.00 H new ATOM 0 HD3 ARG A 49 3.068 -2.580 -4.773 1.00 0.00 H new ATOM 0 HE ARG A 49 1.379 -4.756 -3.690 1.00 0.00 H new ATOM 0 HH11 ARG A 49 3.691 -3.787 -6.237 1.00 0.00 H new ATOM 0 HH12 ARG A 49 4.168 -5.449 -6.598 1.00 0.00 H new ATOM 0 HH21 ARG A 49 1.996 -6.863 -4.159 1.00 0.00 H new ATOM 0 HH22 ARG A 49 3.197 -7.200 -5.409 1.00 0.00 H new ATOM 716 N TRP A 50 -1.920 -0.443 -3.120 1.00 0.00 N ATOM 717 CA TRP A 50 -3.110 -0.997 -2.498 1.00 0.00 C ATOM 718 C TRP A 50 -4.226 -1.016 -3.544 1.00 0.00 C ATOM 719 O TRP A 50 -4.727 -2.080 -3.904 1.00 0.00 O ATOM 720 CB TRP A 50 -3.485 -0.213 -1.238 1.00 0.00 C ATOM 721 CG TRP A 50 -4.931 -0.422 -0.783 1.00 0.00 C ATOM 722 CD1 TRP A 50 -6.053 0.022 -1.367 1.00 0.00 C ATOM 723 CD2 TRP A 50 -5.368 -1.150 0.383 1.00 0.00 C ATOM 724 NE1 TRP A 50 -7.176 -0.365 -0.665 1.00 0.00 N ATOM 725 CE2 TRP A 50 -6.746 -1.101 0.433 1.00 0.00 C ATOM 726 CE3 TRP A 50 -4.625 -1.829 1.364 1.00 0.00 C ATOM 727 CZ2 TRP A 50 -7.500 -1.709 1.444 1.00 0.00 C ATOM 728 CZ3 TRP A 50 -5.392 -2.432 2.368 1.00 0.00 C ATOM 729 CH2 TRP A 50 -6.780 -2.391 2.432 1.00 0.00 C ATOM 0 H TRP A 50 -1.769 0.550 -2.943 1.00 0.00 H new ATOM 0 HA TRP A 50 -2.930 -2.019 -2.163 1.00 0.00 H new ATOM 0 HB2 TRP A 50 -2.815 -0.503 -0.429 1.00 0.00 H new ATOM 0 HB3 TRP A 50 -3.322 0.849 -1.421 1.00 0.00 H new ATOM 0 HD1 TRP A 50 -6.075 0.609 -2.273 1.00 0.00 H new ATOM 0 HE1 TRP A 50 -8.143 -0.151 -0.907 1.00 0.00 H new ATOM 0 HE3 TRP A 50 -3.546 -1.881 1.345 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 -8.579 -1.655 1.461 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 -4.869 -2.966 3.147 1.00 0.00 H new ATOM 0 HH2 TRP A 50 -7.301 -2.883 3.240 1.00 0.00 H new ATOM 739 N LEU A 51 -4.583 0.174 -4.004 1.00 0.00 N ATOM 740 CA LEU A 51 -5.630 0.308 -5.002 1.00 0.00 C ATOM 741 C LEU A 51 -5.218 -0.441 -6.272 1.00 0.00 C ATOM 742 O LEU A 51 -6.021 -0.608 -7.187 1.00 0.00 O ATOM 743 CB LEU A 51 -5.960 1.783 -5.239 1.00 0.00 C ATOM 744 CG LEU A 51 -6.849 2.449 -4.187 1.00 0.00 C ATOM 745 CD1 LEU A 51 -7.007 3.944 -4.470 1.00 0.00 C ATOM 746 CD2 LEU A 51 -8.200 1.738 -4.082 1.00 0.00 C ATOM 0 H LEU A 51 -4.165 1.055 -3.704 1.00 0.00 H new ATOM 0 HA LEU A 51 -6.554 -0.149 -4.647 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -5.024 2.339 -5.300 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -6.449 1.874 -6.209 1.00 0.00 H new ATOM 0 HG LEU A 51 -6.360 2.356 -3.217 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -7.643 4.393 -3.708 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -6.028 4.423 -4.454 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -7.462 4.083 -5.451 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -8.813 2.231 -3.327 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -8.708 1.778 -5.045 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -8.042 0.697 -3.798 1.00 0.00 H new ATOM 757 N ARG A 52 -3.964 -0.873 -6.285 1.00 0.00 N ATOM 758 CA ARG A 52 -3.436 -1.600 -7.426 1.00 0.00 C ATOM 759 C ARG A 52 -3.369 -3.097 -7.116 1.00 0.00 C ATOM 760 O ARG A 52 -3.800 -3.921 -7.922 1.00 0.00 O ATOM 761 CB ARG A 52 -2.039 -1.100 -7.799 1.00 0.00 C ATOM 762 CG ARG A 52 -2.113 0.256 -8.503 1.00 0.00 C ATOM 763 CD ARG A 52 -3.129 0.227 -9.646 1.00 0.00 C ATOM 764 NE ARG A 52 -2.827 1.299 -10.620 1.00 0.00 N ATOM 765 CZ ARG A 52 -3.272 1.311 -11.894 1.00 0.00 C ATOM 766 NH1 ARG A 52 -4.043 0.306 -12.361 1.00 0.00 N ATOM 767 NH2 ARG A 52 -2.941 2.320 -12.679 1.00 0.00 N ATOM 0 H ARG A 52 -3.300 -0.733 -5.524 1.00 0.00 H new ATOM 0 HA ARG A 52 -4.107 -1.429 -8.268 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -1.427 -1.015 -6.901 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -1.551 -1.826 -8.450 1.00 0.00 H new ATOM 0 HG2 ARG A 52 -2.390 1.028 -7.785 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -1.130 0.521 -8.892 1.00 0.00 H new ATOM 0 HD2 ARG A 52 -3.103 -0.743 -10.142 1.00 0.00 H new ATOM 0 HD3 ARG A 52 -4.137 0.357 -9.251 1.00 0.00 H new ATOM 0 HE ARG A 52 -2.246 2.078 -10.309 1.00 0.00 H new ATOM 0 HH11 ARG A 52 -4.294 -0.471 -11.749 1.00 0.00 H new ATOM 0 HH12 ARG A 52 -4.375 0.324 -13.325 1.00 0.00 H new ATOM 0 HH21 ARG A 52 -2.357 3.075 -12.320 1.00 0.00 H new ATOM 0 HH22 ARG A 52 -3.269 2.344 -13.644 1.00 0.00 H new ATOM 777 N VAL A 53 -2.824 -3.403 -5.948 1.00 0.00 N ATOM 778 CA VAL A 53 -2.695 -4.786 -5.522 1.00 0.00 C ATOM 779 C VAL A 53 -3.670 -5.055 -4.374 1.00 0.00 C ATOM 780 O VAL A 53 -4.572 -5.881 -4.503 1.00 0.00 O ATOM 781 CB VAL A 53 -1.240 -5.086 -5.153 1.00 0.00 C ATOM 782 CG1 VAL A 53 -1.067 -6.552 -4.751 1.00 0.00 C ATOM 783 CG2 VAL A 53 -0.296 -4.716 -6.298 1.00 0.00 C ATOM 0 H VAL A 53 -2.467 -2.717 -5.283 1.00 0.00 H new ATOM 0 HA VAL A 53 -2.957 -5.462 -6.336 1.00 0.00 H new ATOM 0 HB VAL A 53 -0.979 -4.470 -4.292 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -0.024 -6.738 -4.494 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -1.698 -6.770 -3.889 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -1.356 -7.194 -5.583 1.00 0.00 H new ATOM 0 HG21 VAL A 53 0.731 -4.939 -6.009 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -0.557 -5.293 -7.185 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -0.388 -3.652 -6.516 1.00 0.00 H new ATOM 793 N LEU A 54 -3.456 -4.343 -3.278 1.00 0.00 N ATOM 794 CA LEU A 54 -4.304 -4.495 -2.109 1.00 0.00 C ATOM 795 C LEU A 54 -5.640 -3.792 -2.359 1.00 0.00 C ATOM 796 O LEU A 54 -5.944 -2.783 -1.723 1.00 0.00 O ATOM 797 CB LEU A 54 -3.579 -4.009 -0.853 1.00 0.00 C ATOM 798 CG LEU A 54 -2.061 -4.206 -0.835 1.00 0.00 C ATOM 799 CD1 LEU A 54 -1.474 -3.816 0.522 1.00 0.00 C ATOM 800 CD2 LEU A 54 -1.692 -5.638 -1.230 1.00 0.00 C ATOM 0 H LEU A 54 -2.707 -3.659 -3.175 1.00 0.00 H new ATOM 0 HA LEU A 54 -4.525 -5.548 -1.933 1.00 0.00 H new ATOM 0 HB2 LEU A 54 -3.789 -2.947 -0.724 1.00 0.00 H new ATOM 0 HB3 LEU A 54 -4.002 -4.524 0.009 1.00 0.00 H new ATOM 0 HG LEU A 54 -1.620 -3.542 -1.578 1.00 0.00 H new ATOM 0 HD11 LEU A 54 -0.394 -3.965 0.508 1.00 0.00 H new ATOM 0 HD12 LEU A 54 -1.693 -2.768 0.725 1.00 0.00 H new ATOM 0 HD13 LEU A 54 -1.916 -4.437 1.302 1.00 0.00 H new ATOM 0 HD21 LEU A 54 -0.608 -5.753 -1.210 1.00 0.00 H new ATOM 0 HD22 LEU A 54 -2.144 -6.337 -0.527 1.00 0.00 H new ATOM 0 HD23 LEU A 54 -2.060 -5.845 -2.235 1.00 0.00 H new ATOM 811 N SER A 55 -6.403 -4.352 -3.287 1.00 0.00 N ATOM 812 CA SER A 55 -7.699 -3.792 -3.629 1.00 0.00 C ATOM 813 C SER A 55 -8.417 -4.704 -4.625 1.00 0.00 C ATOM 814 O SER A 55 -8.009 -4.810 -5.781 1.00 0.00 O ATOM 815 CB SER A 55 -7.554 -2.382 -4.208 1.00 0.00 C ATOM 816 OG SER A 55 -8.813 -1.826 -4.579 1.00 0.00 O ATOM 0 H SER A 55 -6.148 -5.188 -3.813 1.00 0.00 H new ATOM 0 HA SER A 55 -8.293 -3.722 -2.718 1.00 0.00 H new ATOM 0 HB2 SER A 55 -7.074 -1.736 -3.473 1.00 0.00 H new ATOM 0 HB3 SER A 55 -6.900 -2.413 -5.080 1.00 0.00 H new ATOM 0 HG SER A 55 -8.669 -0.999 -5.085 1.00 0.00 H new ATOM 821 N GLY A 56 -9.474 -5.339 -4.141 1.00 0.00 N ATOM 822 CA GLY A 56 -10.254 -6.239 -4.974 1.00 0.00 C ATOM 823 C GLY A 56 -9.668 -7.652 -4.952 1.00 0.00 C ATOM 824 O GLY A 56 -8.496 -7.837 -4.624 1.00 0.00 O ATOM 0 H GLY A 56 -9.809 -5.248 -3.182 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -11.285 -6.264 -4.622 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -10.275 -5.866 -5.998 1.00 0.00 H new ATOM 828 N PRO A 57 -10.532 -8.638 -5.313 1.00 0.00 N ATOM 829 CA PRO A 57 -10.112 -10.029 -5.337 1.00 0.00 C ATOM 830 C PRO A 57 -9.226 -10.313 -6.552 1.00 0.00 C ATOM 831 O PRO A 57 -9.561 -11.151 -7.387 1.00 0.00 O ATOM 832 CB PRO A 57 -11.405 -10.829 -5.344 1.00 0.00 C ATOM 833 CG PRO A 57 -12.490 -9.864 -5.793 1.00 0.00 C ATOM 834 CD PRO A 57 -11.926 -8.456 -5.706 1.00 0.00 C ATOM 0 HA PRO A 57 -9.497 -10.298 -4.479 1.00 0.00 H new ATOM 0 HB2 PRO A 57 -11.334 -11.680 -6.022 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -11.623 -11.228 -4.353 1.00 0.00 H new ATOM 0 HG2 PRO A 57 -12.802 -10.088 -6.813 1.00 0.00 H new ATOM 0 HG3 PRO A 57 -13.373 -9.961 -5.161 1.00 0.00 H new ATOM 0 HD2 PRO A 57 -12.003 -7.939 -6.662 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -12.468 -7.857 -4.975 1.00 0.00 H new ATOM 839 N SER A 58 -8.112 -9.598 -6.611 1.00 0.00 N ATOM 840 CA SER A 58 -7.175 -9.763 -7.709 1.00 0.00 C ATOM 841 C SER A 58 -5.976 -10.598 -7.253 1.00 0.00 C ATOM 842 O SER A 58 -5.542 -10.493 -6.108 1.00 0.00 O ATOM 843 CB SER A 58 -6.706 -8.407 -8.240 1.00 0.00 C ATOM 844 OG SER A 58 -7.792 -7.611 -8.706 1.00 0.00 O ATOM 0 H SER A 58 -7.837 -8.903 -5.916 1.00 0.00 H new ATOM 0 HA SER A 58 -7.685 -10.284 -8.519 1.00 0.00 H new ATOM 0 HB2 SER A 58 -6.177 -7.872 -7.451 1.00 0.00 H new ATOM 0 HB3 SER A 58 -5.996 -8.562 -9.052 1.00 0.00 H new ATOM 0 HG SER A 58 -7.451 -6.753 -9.035 1.00 0.00 H new ATOM 849 N SER A 59 -5.476 -11.409 -8.175 1.00 0.00 N ATOM 850 CA SER A 59 -4.337 -12.261 -7.882 1.00 0.00 C ATOM 851 C SER A 59 -3.036 -11.522 -8.196 1.00 0.00 C ATOM 852 O SER A 59 -2.436 -11.731 -9.250 1.00 0.00 O ATOM 853 CB SER A 59 -4.408 -13.568 -8.675 1.00 0.00 C ATOM 854 OG SER A 59 -4.255 -13.352 -10.076 1.00 0.00 O ATOM 0 H SER A 59 -5.839 -11.493 -9.124 1.00 0.00 H new ATOM 0 HA SER A 59 -4.360 -12.509 -6.821 1.00 0.00 H new ATOM 0 HB2 SER A 59 -3.630 -14.247 -8.326 1.00 0.00 H new ATOM 0 HB3 SER A 59 -5.364 -14.055 -8.486 1.00 0.00 H new ATOM 0 HG SER A 59 -3.485 -12.767 -10.235 1.00 0.00 H new ATOM 859 N GLY A 60 -2.636 -10.671 -7.261 1.00 0.00 N ATOM 860 CA GLY A 60 -1.416 -9.899 -7.425 1.00 0.00 C ATOM 861 C GLY A 60 -0.517 -10.026 -6.194 1.00 0.00 C ATOM 862 O GLY A 60 0.265 -10.969 -6.085 1.00 0.00 O ATOM 0 H GLY A 60 -3.135 -10.500 -6.388 1.00 0.00 H new ATOM 0 HA2 GLY A 60 -0.879 -10.244 -8.309 1.00 0.00 H new ATOM 0 HA3 GLY A 60 -1.664 -8.851 -7.592 1.00 0.00 H new TER 866 GLY A 60