USER MOD reduce.3.24.130724 H: found=0, std=0, add=333, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 329 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 HIS : no HD1:sc= -0.0291 X(o=-0.029,f=-0.036) USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 169:sc= 1.18 (180deg=1.1) USER MOD Single : A 17 LYS NZ :NH3+ -164:sc= 1.02 (180deg=0.787) USER MOD Single : A 19 MET CE :methyl -163:sc= -0.0173 (180deg=-0.553) USER MOD Single : A 22 SER OG : rot 89:sc= 0.0702 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -0.131 K(o=-0.13,f=-2.4) USER MOD Single : A 31 HIS : no HD1:sc= -0.713 K(o=-0.71,f=-1.7) USER MOD Single : A 33 THR OG1 : rot -33:sc= 0.0958 USER MOD Single : A 34 ASN : amide:sc= 0.302 K(o=0.3,f=-0.26) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -15.511 12.442 3.150 1.00 0.00 N ATOM 2 CA GLY A 1 -15.993 11.649 2.014 1.00 0.00 C ATOM 3 C GLY A 1 -15.579 10.192 2.158 1.00 0.00 C ATOM 4 O GLY A 1 -15.806 9.586 3.209 1.00 0.00 O ATOM 0 H1 GLY A 1 -15.805 13.433 3.031 1.00 0.00 H new ATOM 0 H2 GLY A 1 -15.913 12.065 4.032 1.00 0.00 H new ATOM 0 H3 GLY A 1 -14.473 12.391 3.193 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -17.079 11.719 1.951 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -15.593 12.055 1.085 1.00 0.00 H new ATOM 8 N LEU A 2 -14.944 9.628 1.121 1.00 0.00 N ATOM 9 CA LEU A 2 -14.442 8.251 1.039 1.00 0.00 C ATOM 10 C LEU A 2 -15.496 7.212 1.459 1.00 0.00 C ATOM 11 O LEU A 2 -15.168 6.267 2.180 1.00 0.00 O ATOM 12 CB LEU A 2 -13.121 8.136 1.840 1.00 0.00 C ATOM 13 CG LEU A 2 -11.910 8.845 1.210 1.00 0.00 C ATOM 14 CD1 LEU A 2 -10.931 9.320 2.284 1.00 0.00 C ATOM 15 CD2 LEU A 2 -11.188 7.902 0.241 1.00 0.00 C ATOM 0 H LEU A 2 -14.756 10.153 0.267 1.00 0.00 H new ATOM 0 HA LEU A 2 -14.227 8.019 -0.004 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -13.283 8.545 2.837 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -12.880 7.080 1.963 1.00 0.00 H new ATOM 0 HG LEU A 2 -12.278 9.714 0.665 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -10.085 9.818 1.810 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -11.435 10.018 2.952 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -10.575 8.463 2.856 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -10.333 8.416 -0.198 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -10.843 7.020 0.781 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -11.874 7.598 -0.550 1.00 0.00 H new ATOM 27 N GLU A 3 -16.755 7.382 1.035 1.00 0.00 N ATOM 28 CA GLU A 3 -17.843 6.456 1.377 1.00 0.00 C ATOM 29 C GLU A 3 -17.891 5.211 0.494 1.00 0.00 C ATOM 30 O GLU A 3 -18.463 4.200 0.900 1.00 0.00 O ATOM 31 CB GLU A 3 -19.195 7.180 1.338 1.00 0.00 C ATOM 32 CG GLU A 3 -19.704 7.523 -0.077 1.00 0.00 C ATOM 33 CD GLU A 3 -20.971 6.756 -0.448 1.00 0.00 C ATOM 34 OE1 GLU A 3 -20.880 5.605 -0.927 1.00 0.00 O ATOM 35 OE2 GLU A 3 -22.079 7.318 -0.279 1.00 0.00 O ATOM 0 H GLU A 3 -17.048 8.163 0.447 1.00 0.00 H new ATOM 0 HA GLU A 3 -17.635 6.109 2.389 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -19.939 6.558 1.836 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -19.114 8.102 1.913 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -19.901 8.593 -0.139 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -18.923 7.300 -0.804 1.00 0.00 H new ATOM 42 N HIS A 4 -17.304 5.285 -0.702 1.00 0.00 N ATOM 43 CA HIS A 4 -17.272 4.189 -1.655 1.00 0.00 C ATOM 44 C HIS A 4 -16.552 3.027 -0.975 1.00 0.00 C ATOM 45 O HIS A 4 -15.396 3.196 -0.573 1.00 0.00 O ATOM 46 CB HIS A 4 -16.607 4.670 -2.955 1.00 0.00 C ATOM 47 CG HIS A 4 -17.309 5.866 -3.559 1.00 0.00 C ATOM 48 ND1 HIS A 4 -18.673 6.033 -3.650 1.00 0.00 N ATOM 49 CD2 HIS A 4 -16.724 7.012 -4.023 1.00 0.00 C ATOM 50 CE1 HIS A 4 -18.919 7.261 -4.117 1.00 0.00 C ATOM 51 NE2 HIS A 4 -17.759 7.896 -4.368 1.00 0.00 N ATOM 0 H HIS A 4 -16.831 6.125 -1.035 1.00 0.00 H new ATOM 0 HA HIS A 4 -18.265 3.844 -1.943 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -15.567 4.927 -2.753 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -16.599 3.854 -3.678 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -15.664 7.202 -4.108 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -19.902 7.681 -4.270 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -17.652 8.840 -4.739 1.00 0.00 H new ATOM 59 N MET A 5 -17.250 1.895 -0.817 1.00 0.00 N ATOM 60 CA MET A 5 -16.763 0.685 -0.164 1.00 0.00 C ATOM 61 C MET A 5 -15.436 0.223 -0.762 1.00 0.00 C ATOM 62 O MET A 5 -15.414 -0.471 -1.783 1.00 0.00 O ATOM 63 CB MET A 5 -17.798 -0.454 -0.197 1.00 0.00 C ATOM 64 CG MET A 5 -19.195 -0.075 0.302 1.00 0.00 C ATOM 65 SD MET A 5 -20.226 -1.527 0.649 1.00 0.00 S ATOM 66 CE MET A 5 -21.861 -0.751 0.706 1.00 0.00 C ATOM 0 H MET A 5 -18.207 1.799 -1.156 1.00 0.00 H new ATOM 0 HA MET A 5 -16.596 0.944 0.882 1.00 0.00 H new ATOM 0 HB2 MET A 5 -17.881 -0.819 -1.221 1.00 0.00 H new ATOM 0 HB3 MET A 5 -17.425 -1.281 0.407 1.00 0.00 H new ATOM 0 HG2 MET A 5 -19.104 0.526 1.207 1.00 0.00 H new ATOM 0 HG3 MET A 5 -19.688 0.547 -0.445 1.00 0.00 H new ATOM 0 HE1 MET A 5 -22.617 -1.509 0.911 1.00 0.00 H new ATOM 0 HE2 MET A 5 -21.879 0.002 1.494 1.00 0.00 H new ATOM 0 HE3 MET A 5 -22.073 -0.278 -0.253 1.00 0.00 H new ATOM 76 N ALA A 6 -14.335 0.628 -0.135 1.00 0.00 N ATOM 77 CA ALA A 6 -12.986 0.289 -0.524 1.00 0.00 C ATOM 78 C ALA A 6 -12.623 -0.954 0.278 1.00 0.00 C ATOM 79 O ALA A 6 -12.254 -0.867 1.454 1.00 0.00 O ATOM 80 CB ALA A 6 -12.049 1.460 -0.245 1.00 0.00 C ATOM 0 H ALA A 6 -14.369 1.226 0.691 1.00 0.00 H new ATOM 0 HA ALA A 6 -12.897 0.086 -1.591 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -11.035 1.193 -0.542 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -12.376 2.331 -0.813 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -12.066 1.694 0.820 1.00 0.00 H new ATOM 86 N ASP A 7 -12.839 -2.111 -0.326 1.00 0.00 N ATOM 87 CA ASP A 7 -12.563 -3.428 0.236 1.00 0.00 C ATOM 88 C ASP A 7 -11.297 -3.944 -0.438 1.00 0.00 C ATOM 89 O ASP A 7 -10.391 -4.431 0.227 1.00 0.00 O ATOM 90 CB ASP A 7 -13.729 -4.390 -0.046 1.00 0.00 C ATOM 91 CG ASP A 7 -14.739 -4.535 1.090 1.00 0.00 C ATOM 92 OD1 ASP A 7 -15.011 -3.565 1.839 1.00 0.00 O ATOM 93 OD2 ASP A 7 -15.320 -5.640 1.196 1.00 0.00 O ATOM 0 H ASP A 7 -13.230 -2.163 -1.267 1.00 0.00 H new ATOM 0 HA ASP A 7 -12.438 -3.363 1.317 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -14.255 -4.047 -0.937 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -13.320 -5.374 -0.276 1.00 0.00 H new ATOM 98 N GLU A 8 -11.192 -3.765 -1.756 1.00 0.00 N ATOM 99 CA GLU A 8 -10.046 -4.210 -2.555 1.00 0.00 C ATOM 100 C GLU A 8 -8.776 -3.426 -2.233 1.00 0.00 C ATOM 101 O GLU A 8 -7.659 -3.850 -2.514 1.00 0.00 O ATOM 102 CB GLU A 8 -10.424 -4.083 -4.034 1.00 0.00 C ATOM 103 CG GLU A 8 -10.514 -2.624 -4.511 1.00 0.00 C ATOM 104 CD GLU A 8 -11.350 -2.438 -5.776 1.00 0.00 C ATOM 105 OE1 GLU A 8 -11.939 -3.414 -6.304 1.00 0.00 O ATOM 106 OE2 GLU A 8 -11.445 -1.272 -6.232 1.00 0.00 O ATOM 0 H GLU A 8 -11.912 -3.299 -2.308 1.00 0.00 H new ATOM 0 HA GLU A 8 -9.819 -5.248 -2.313 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -9.686 -4.611 -4.638 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -11.383 -4.573 -4.201 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -10.940 -2.016 -3.713 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -9.507 -2.249 -4.694 1.00 0.00 H new ATOM 113 N GLU A 9 -8.951 -2.260 -1.624 1.00 0.00 N ATOM 114 CA GLU A 9 -7.910 -1.343 -1.202 1.00 0.00 C ATOM 115 C GLU A 9 -7.056 -1.962 -0.081 1.00 0.00 C ATOM 116 O GLU A 9 -6.015 -1.419 0.285 1.00 0.00 O ATOM 117 CB GLU A 9 -8.655 -0.083 -0.762 1.00 0.00 C ATOM 118 CG GLU A 9 -7.817 1.134 -0.380 1.00 0.00 C ATOM 119 CD GLU A 9 -7.076 1.833 -1.522 1.00 0.00 C ATOM 120 OE1 GLU A 9 -6.914 1.290 -2.636 1.00 0.00 O ATOM 121 OE2 GLU A 9 -6.590 2.954 -1.242 1.00 0.00 O ATOM 0 H GLU A 9 -9.883 -1.912 -1.400 1.00 0.00 H new ATOM 0 HA GLU A 9 -7.199 -1.113 -1.995 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -9.326 0.211 -1.570 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -9.280 -0.343 0.093 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -8.471 1.862 0.100 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -7.084 0.824 0.365 1.00 0.00 H new ATOM 128 N LYS A 10 -7.490 -3.091 0.492 1.00 0.00 N ATOM 129 CA LYS A 10 -6.805 -3.811 1.544 1.00 0.00 C ATOM 130 C LYS A 10 -5.745 -4.647 0.853 1.00 0.00 C ATOM 131 O LYS A 10 -6.042 -5.663 0.218 1.00 0.00 O ATOM 132 CB LYS A 10 -7.819 -4.664 2.303 1.00 0.00 C ATOM 133 CG LYS A 10 -8.656 -3.851 3.301 1.00 0.00 C ATOM 134 CD LYS A 10 -9.280 -2.531 2.816 1.00 0.00 C ATOM 135 CE LYS A 10 -9.869 -1.811 4.018 1.00 0.00 C ATOM 136 NZ LYS A 10 -10.488 -0.525 3.643 1.00 0.00 N ATOM 0 H LYS A 10 -8.365 -3.537 0.216 1.00 0.00 H new ATOM 0 HA LYS A 10 -6.336 -3.156 2.278 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -8.484 -5.149 1.589 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -7.293 -5.455 2.837 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -9.463 -4.490 3.658 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -8.024 -3.626 4.160 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -8.526 -1.909 2.333 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -10.054 -2.727 2.074 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -10.616 -2.448 4.492 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -9.085 -1.635 4.755 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -11.036 -0.156 4.446 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -9.745 0.157 3.389 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -11.120 -0.668 2.829 1.00 0.00 H new ATOM 150 N LEU A 11 -4.506 -4.190 0.976 1.00 0.00 N ATOM 151 CA LEU A 11 -3.326 -4.812 0.382 1.00 0.00 C ATOM 152 C LEU A 11 -3.204 -6.315 0.696 1.00 0.00 C ATOM 153 O LEU A 11 -3.731 -6.773 1.712 1.00 0.00 O ATOM 154 CB LEU A 11 -2.071 -4.024 0.820 1.00 0.00 C ATOM 155 CG LEU A 11 -1.781 -2.777 -0.040 1.00 0.00 C ATOM 156 CD1 LEU A 11 -1.322 -3.139 -1.457 1.00 0.00 C ATOM 157 CD2 LEU A 11 -2.992 -1.845 -0.124 1.00 0.00 C ATOM 0 H LEU A 11 -4.285 -3.349 1.509 1.00 0.00 H new ATOM 0 HA LEU A 11 -3.427 -4.764 -0.702 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -2.192 -3.716 1.859 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -1.207 -4.687 0.783 1.00 0.00 H new ATOM 0 HG LEU A 11 -0.968 -2.256 0.465 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -1.131 -2.227 -2.022 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -0.408 -3.731 -1.403 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -2.100 -3.718 -1.955 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -2.743 -0.980 -0.739 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -3.831 -2.378 -0.570 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -3.265 -1.512 0.877 1.00 0.00 H new ATOM 169 N PRO A 12 -2.501 -7.081 -0.160 1.00 0.00 N ATOM 170 CA PRO A 12 -2.303 -8.515 0.006 1.00 0.00 C ATOM 171 C PRO A 12 -1.449 -8.842 1.231 1.00 0.00 C ATOM 172 O PRO A 12 -0.763 -7.969 1.767 1.00 0.00 O ATOM 173 CB PRO A 12 -1.629 -9.008 -1.272 1.00 0.00 C ATOM 174 CG PRO A 12 -0.987 -7.768 -1.860 1.00 0.00 C ATOM 175 CD PRO A 12 -1.857 -6.623 -1.374 1.00 0.00 C ATOM 0 HA PRO A 12 -3.260 -9.010 0.172 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -0.887 -9.777 -1.059 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -2.353 -9.445 -1.960 1.00 0.00 H new ATOM 0 HG2 PRO A 12 0.043 -7.656 -1.521 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -0.961 -7.813 -2.949 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -1.256 -5.734 -1.183 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.597 -6.352 -2.127 1.00 0.00 H new ATOM 183 N PRO A 13 -1.408 -10.121 1.633 1.00 0.00 N ATOM 184 CA PRO A 13 -0.662 -10.555 2.792 1.00 0.00 C ATOM 185 C PRO A 13 0.840 -10.344 2.630 1.00 0.00 C ATOM 186 O PRO A 13 1.502 -10.955 1.782 1.00 0.00 O ATOM 187 CB PRO A 13 -1.082 -12.003 3.022 1.00 0.00 C ATOM 188 CG PRO A 13 -1.497 -12.497 1.643 1.00 0.00 C ATOM 189 CD PRO A 13 -2.148 -11.240 1.073 1.00 0.00 C ATOM 0 HA PRO A 13 -0.887 -9.959 3.676 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -0.262 -12.596 3.427 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -1.905 -12.070 3.733 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -0.645 -12.827 1.049 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -2.192 -13.335 1.696 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -2.100 -11.234 -0.016 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -3.202 -11.187 1.346 1.00 0.00 H new ATOM 197 N GLY A 14 1.372 -9.452 3.456 1.00 0.00 N ATOM 198 CA GLY A 14 2.761 -9.052 3.527 1.00 0.00 C ATOM 199 C GLY A 14 2.941 -7.603 3.109 1.00 0.00 C ATOM 200 O GLY A 14 3.871 -6.942 3.572 1.00 0.00 O ATOM 0 H GLY A 14 0.799 -8.958 4.140 1.00 0.00 H new ATOM 0 HA2 GLY A 14 3.129 -9.188 4.544 1.00 0.00 H new ATOM 0 HA3 GLY A 14 3.360 -9.696 2.883 1.00 0.00 H new ATOM 204 N TRP A 15 2.075 -7.090 2.238 1.00 0.00 N ATOM 205 CA TRP A 15 2.147 -5.720 1.780 1.00 0.00 C ATOM 206 C TRP A 15 1.370 -4.825 2.738 1.00 0.00 C ATOM 207 O TRP A 15 0.322 -5.193 3.262 1.00 0.00 O ATOM 208 CB TRP A 15 1.649 -5.626 0.346 1.00 0.00 C ATOM 209 CG TRP A 15 2.586 -6.257 -0.635 1.00 0.00 C ATOM 210 CD1 TRP A 15 2.612 -7.552 -1.019 1.00 0.00 C ATOM 211 CD2 TRP A 15 3.674 -5.615 -1.357 1.00 0.00 C ATOM 212 NE1 TRP A 15 3.604 -7.732 -1.963 1.00 0.00 N ATOM 213 CE2 TRP A 15 4.247 -6.557 -2.254 1.00 0.00 C ATOM 214 CE3 TRP A 15 4.202 -4.312 -1.371 1.00 0.00 C ATOM 215 CZ2 TRP A 15 5.247 -6.214 -3.169 1.00 0.00 C ATOM 216 CZ3 TRP A 15 5.214 -3.952 -2.279 1.00 0.00 C ATOM 217 CH2 TRP A 15 5.733 -4.896 -3.186 1.00 0.00 C ATOM 0 H TRP A 15 1.304 -7.621 1.833 1.00 0.00 H new ATOM 0 HA TRP A 15 3.180 -5.373 1.777 1.00 0.00 H new ATOM 0 HB2 TRP A 15 0.674 -6.108 0.272 1.00 0.00 H new ATOM 0 HB3 TRP A 15 1.507 -4.578 0.083 1.00 0.00 H new ATOM 0 HD1 TRP A 15 1.958 -8.326 -0.646 1.00 0.00 H new ATOM 0 HE1 TRP A 15 3.830 -8.630 -2.391 1.00 0.00 H new ATOM 0 HE3 TRP A 15 3.825 -3.577 -0.675 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 5.640 -6.952 -3.853 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 5.597 -2.942 -2.281 1.00 0.00 H new ATOM 0 HH2 TRP A 15 6.500 -4.609 -3.890 1.00 0.00 H new ATOM 228 N GLU A 16 1.860 -3.603 2.889 1.00 0.00 N ATOM 229 CA GLU A 16 1.329 -2.570 3.753 1.00 0.00 C ATOM 230 C GLU A 16 1.379 -1.238 3.026 1.00 0.00 C ATOM 231 O GLU A 16 2.443 -0.838 2.550 1.00 0.00 O ATOM 232 CB GLU A 16 2.209 -2.468 5.006 1.00 0.00 C ATOM 233 CG GLU A 16 1.826 -3.484 6.086 1.00 0.00 C ATOM 234 CD GLU A 16 0.763 -2.890 7.008 1.00 0.00 C ATOM 235 OE1 GLU A 16 -0.346 -2.543 6.541 1.00 0.00 O ATOM 236 OE2 GLU A 16 1.081 -2.662 8.194 1.00 0.00 O ATOM 0 H GLU A 16 2.687 -3.292 2.380 1.00 0.00 H new ATOM 0 HA GLU A 16 0.302 -2.813 4.026 1.00 0.00 H new ATOM 0 HB2 GLU A 16 3.251 -2.619 4.725 1.00 0.00 H new ATOM 0 HB3 GLU A 16 2.132 -1.461 5.417 1.00 0.00 H new ATOM 0 HG2 GLU A 16 1.449 -4.395 5.622 1.00 0.00 H new ATOM 0 HG3 GLU A 16 2.707 -3.762 6.665 1.00 0.00 H new ATOM 243 N LYS A 17 0.244 -0.552 2.916 1.00 0.00 N ATOM 244 CA LYS A 17 0.157 0.747 2.267 1.00 0.00 C ATOM 245 C LYS A 17 0.596 1.823 3.251 1.00 0.00 C ATOM 246 O LYS A 17 -0.078 2.021 4.263 1.00 0.00 O ATOM 247 CB LYS A 17 -1.286 0.968 1.811 1.00 0.00 C ATOM 248 CG LYS A 17 -1.467 2.285 1.040 1.00 0.00 C ATOM 249 CD LYS A 17 -2.897 2.425 0.499 1.00 0.00 C ATOM 250 CE LYS A 17 -3.824 3.125 1.501 1.00 0.00 C ATOM 251 NZ LYS A 17 -5.252 2.906 1.175 1.00 0.00 N ATOM 0 H LYS A 17 -0.648 -0.888 3.279 1.00 0.00 H new ATOM 0 HA LYS A 17 0.810 0.793 1.396 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -1.595 0.136 1.179 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -1.942 0.968 2.681 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -1.240 3.126 1.695 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -0.758 2.325 0.213 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -2.878 2.989 -0.433 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -3.295 1.437 0.266 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -3.620 2.754 2.505 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -3.612 4.194 1.506 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -5.835 3.596 1.690 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -5.397 3.026 0.152 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -5.528 1.943 1.453 1.00 0.00 H new ATOM 265 N ARG A 18 1.684 2.533 2.979 1.00 0.00 N ATOM 266 CA ARG A 18 2.202 3.598 3.838 1.00 0.00 C ATOM 267 C ARG A 18 2.340 4.870 3.007 1.00 0.00 C ATOM 268 O ARG A 18 2.013 4.890 1.821 1.00 0.00 O ATOM 269 CB ARG A 18 3.551 3.161 4.437 1.00 0.00 C ATOM 270 CG ARG A 18 3.504 1.842 5.234 1.00 0.00 C ATOM 271 CD ARG A 18 3.005 2.081 6.663 1.00 0.00 C ATOM 272 NE ARG A 18 2.706 0.823 7.375 1.00 0.00 N ATOM 273 CZ ARG A 18 2.927 0.553 8.671 1.00 0.00 C ATOM 274 NH1 ARG A 18 3.459 1.451 9.492 1.00 0.00 N ATOM 275 NH2 ARG A 18 2.610 -0.635 9.156 1.00 0.00 N ATOM 0 H ARG A 18 2.244 2.384 2.140 1.00 0.00 H new ATOM 0 HA ARG A 18 1.520 3.796 4.665 1.00 0.00 H new ATOM 0 HB2 ARG A 18 4.275 3.056 3.629 1.00 0.00 H new ATOM 0 HB3 ARG A 18 3.916 3.953 5.091 1.00 0.00 H new ATOM 0 HG2 ARG A 18 2.848 1.132 4.730 1.00 0.00 H new ATOM 0 HG3 ARG A 18 4.497 1.394 5.262 1.00 0.00 H new ATOM 0 HD2 ARG A 18 3.758 2.639 7.219 1.00 0.00 H new ATOM 0 HD3 ARG A 18 2.108 2.700 6.633 1.00 0.00 H new ATOM 0 HE ARG A 18 2.285 0.077 6.821 1.00 0.00 H new ATOM 0 HH11 ARG A 18 3.712 2.375 9.142 1.00 0.00 H new ATOM 0 HH12 ARG A 18 3.615 1.216 10.472 1.00 0.00 H new ATOM 0 HH21 ARG A 18 2.199 -1.342 8.546 1.00 0.00 H new ATOM 0 HH22 ARG A 18 2.776 -0.845 10.140 1.00 0.00 H new ATOM 289 N MET A 19 2.787 5.954 3.628 1.00 0.00 N ATOM 290 CA MET A 19 3.006 7.254 3.024 1.00 0.00 C ATOM 291 C MET A 19 4.398 7.698 3.451 1.00 0.00 C ATOM 292 O MET A 19 4.744 7.631 4.631 1.00 0.00 O ATOM 293 CB MET A 19 1.925 8.268 3.429 1.00 0.00 C ATOM 294 CG MET A 19 2.261 9.646 2.847 1.00 0.00 C ATOM 295 SD MET A 19 1.091 10.992 3.155 1.00 0.00 S ATOM 296 CE MET A 19 -0.148 10.664 1.874 1.00 0.00 C ATOM 0 H MET A 19 3.018 5.945 4.621 1.00 0.00 H new ATOM 0 HA MET A 19 2.938 7.192 1.938 1.00 0.00 H new ATOM 0 HB2 MET A 19 0.951 7.938 3.068 1.00 0.00 H new ATOM 0 HB3 MET A 19 1.859 8.328 4.515 1.00 0.00 H new ATOM 0 HG2 MET A 19 3.232 9.949 3.239 1.00 0.00 H new ATOM 0 HG3 MET A 19 2.372 9.537 1.768 1.00 0.00 H new ATOM 0 HE1 MET A 19 -0.764 11.551 1.728 1.00 0.00 H new ATOM 0 HE2 MET A 19 0.353 10.412 0.939 1.00 0.00 H new ATOM 0 HE3 MET A 19 -0.779 9.831 2.183 1.00 0.00 H new ATOM 306 N GLU A 20 5.203 8.128 2.487 1.00 0.00 N ATOM 307 CA GLU A 20 6.565 8.576 2.742 1.00 0.00 C ATOM 308 C GLU A 20 6.599 9.855 3.554 1.00 0.00 C ATOM 309 O GLU A 20 6.008 10.840 3.132 1.00 0.00 O ATOM 310 CB GLU A 20 7.344 8.834 1.446 1.00 0.00 C ATOM 311 CG GLU A 20 8.308 7.707 1.088 1.00 0.00 C ATOM 312 CD GLU A 20 9.468 7.493 2.064 1.00 0.00 C ATOM 313 OE1 GLU A 20 9.569 8.204 3.089 1.00 0.00 O ATOM 314 OE2 GLU A 20 10.241 6.528 1.854 1.00 0.00 O ATOM 0 H GLU A 20 4.929 8.176 1.506 1.00 0.00 H new ATOM 0 HA GLU A 20 7.032 7.764 3.300 1.00 0.00 H new ATOM 0 HB2 GLU A 20 6.638 8.973 0.627 1.00 0.00 H new ATOM 0 HB3 GLU A 20 7.904 9.764 1.546 1.00 0.00 H new ATOM 0 HG2 GLU A 20 7.742 6.778 1.015 1.00 0.00 H new ATOM 0 HG3 GLU A 20 8.721 7.907 0.099 1.00 0.00 H new ATOM 321 N ARG A 21 7.305 9.877 4.682 1.00 0.00 N ATOM 322 CA ARG A 21 7.419 11.092 5.492 1.00 0.00 C ATOM 323 C ARG A 21 8.335 12.123 4.804 1.00 0.00 C ATOM 324 O ARG A 21 8.423 13.249 5.283 1.00 0.00 O ATOM 325 CB ARG A 21 7.905 10.734 6.907 1.00 0.00 C ATOM 326 CG ARG A 21 9.364 10.259 6.908 1.00 0.00 C ATOM 327 CD ARG A 21 9.663 9.270 8.035 1.00 0.00 C ATOM 328 NE ARG A 21 11.010 8.712 7.842 1.00 0.00 N ATOM 329 CZ ARG A 21 11.967 8.565 8.760 1.00 0.00 C ATOM 330 NH1 ARG A 21 11.715 8.766 10.051 1.00 0.00 N ATOM 331 NH2 ARG A 21 13.190 8.237 8.369 1.00 0.00 N ATOM 0 H ARG A 21 7.806 9.071 5.057 1.00 0.00 H new ATOM 0 HA ARG A 21 6.437 11.556 5.586 1.00 0.00 H new ATOM 0 HB2 ARG A 21 7.806 11.604 7.556 1.00 0.00 H new ATOM 0 HB3 ARG A 21 7.269 9.953 7.323 1.00 0.00 H new ATOM 0 HG2 ARG A 21 9.590 9.791 5.950 1.00 0.00 H new ATOM 0 HG3 ARG A 21 10.023 11.122 7.004 1.00 0.00 H new ATOM 0 HD2 ARG A 21 9.598 9.770 9.001 1.00 0.00 H new ATOM 0 HD3 ARG A 21 8.922 8.471 8.040 1.00 0.00 H new ATOM 0 HE ARG A 21 11.239 8.402 6.898 1.00 0.00 H new ATOM 0 HH11 ARG A 21 10.779 9.037 10.352 1.00 0.00 H new ATOM 0 HH12 ARG A 21 12.458 8.649 10.740 1.00 0.00 H new ATOM 0 HH21 ARG A 21 13.389 8.101 7.378 1.00 0.00 H new ATOM 0 HH22 ARG A 21 13.932 8.121 9.059 1.00 0.00 H new ATOM 345 N SER A 22 9.022 11.760 3.714 1.00 0.00 N ATOM 346 CA SER A 22 9.913 12.638 2.965 1.00 0.00 C ATOM 347 C SER A 22 9.134 13.727 2.221 1.00 0.00 C ATOM 348 O SER A 22 9.538 14.890 2.247 1.00 0.00 O ATOM 349 CB SER A 22 10.725 11.793 1.982 1.00 0.00 C ATOM 350 OG SER A 22 11.442 10.811 2.694 1.00 0.00 O ATOM 0 H SER A 22 8.968 10.820 3.322 1.00 0.00 H new ATOM 0 HA SER A 22 10.582 13.142 3.663 1.00 0.00 H new ATOM 0 HB2 SER A 22 10.062 11.321 1.256 1.00 0.00 H new ATOM 0 HB3 SER A 22 11.412 12.427 1.421 1.00 0.00 H new ATOM 0 HG SER A 22 10.889 10.008 2.790 1.00 0.00 H new ATOM 356 N SER A 23 8.081 13.355 1.490 1.00 0.00 N ATOM 357 CA SER A 23 7.247 14.299 0.753 1.00 0.00 C ATOM 358 C SER A 23 5.756 14.007 0.923 1.00 0.00 C ATOM 359 O SER A 23 4.943 14.894 0.656 1.00 0.00 O ATOM 360 CB SER A 23 7.648 14.349 -0.722 1.00 0.00 C ATOM 361 OG SER A 23 8.968 14.851 -0.868 1.00 0.00 O ATOM 0 H SER A 23 7.784 12.384 1.394 1.00 0.00 H new ATOM 0 HA SER A 23 7.421 15.287 1.180 1.00 0.00 H new ATOM 0 HB2 SER A 23 7.584 13.351 -1.155 1.00 0.00 H new ATOM 0 HB3 SER A 23 6.951 14.981 -1.272 1.00 0.00 H new ATOM 0 HG SER A 23 9.206 14.874 -1.818 1.00 0.00 H new ATOM 367 N GLY A 24 5.359 12.816 1.372 1.00 0.00 N ATOM 368 CA GLY A 24 3.961 12.470 1.569 1.00 0.00 C ATOM 369 C GLY A 24 3.420 11.751 0.350 1.00 0.00 C ATOM 370 O GLY A 24 2.400 12.172 -0.189 1.00 0.00 O ATOM 0 H GLY A 24 6.006 12.064 1.609 1.00 0.00 H new ATOM 0 HA2 GLY A 24 3.857 11.836 2.449 1.00 0.00 H new ATOM 0 HA3 GLY A 24 3.379 13.372 1.755 1.00 0.00 H new ATOM 374 N ARG A 25 4.081 10.684 -0.120 1.00 0.00 N ATOM 375 CA ARG A 25 3.623 9.948 -1.297 1.00 0.00 C ATOM 376 C ARG A 25 3.211 8.565 -0.835 1.00 0.00 C ATOM 377 O ARG A 25 3.948 7.938 -0.070 1.00 0.00 O ATOM 378 CB ARG A 25 4.737 9.924 -2.350 1.00 0.00 C ATOM 379 CG ARG A 25 4.213 9.633 -3.760 1.00 0.00 C ATOM 380 CD ARG A 25 3.614 10.887 -4.412 1.00 0.00 C ATOM 381 NE ARG A 25 3.807 10.856 -5.867 1.00 0.00 N ATOM 382 CZ ARG A 25 3.936 11.920 -6.665 1.00 0.00 C ATOM 383 NH1 ARG A 25 3.778 13.158 -6.214 1.00 0.00 N ATOM 384 NH2 ARG A 25 4.235 11.761 -7.939 1.00 0.00 N ATOM 0 H ARG A 25 4.934 10.315 0.300 1.00 0.00 H new ATOM 0 HA ARG A 25 2.764 10.423 -1.770 1.00 0.00 H new ATOM 0 HB2 ARG A 25 5.252 10.885 -2.350 1.00 0.00 H new ATOM 0 HB3 ARG A 25 5.473 9.168 -2.077 1.00 0.00 H new ATOM 0 HG2 ARG A 25 5.026 9.253 -4.379 1.00 0.00 H new ATOM 0 HG3 ARG A 25 3.456 8.850 -3.713 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.550 10.950 -4.182 1.00 0.00 H new ATOM 0 HD3 ARG A 25 4.083 11.779 -3.997 1.00 0.00 H new ATOM 0 HE ARG A 25 3.846 9.938 -6.309 1.00 0.00 H new ATOM 0 HH11 ARG A 25 3.551 13.318 -5.232 1.00 0.00 H new ATOM 0 HH12 ARG A 25 3.883 13.949 -6.849 1.00 0.00 H new ATOM 0 HH21 ARG A 25 4.369 10.824 -8.318 1.00 0.00 H new ATOM 0 HH22 ARG A 25 4.333 12.575 -8.545 1.00 0.00 H new ATOM 398 N VAL A 26 2.013 8.131 -1.193 1.00 0.00 N ATOM 399 CA VAL A 26 1.497 6.825 -0.802 1.00 0.00 C ATOM 400 C VAL A 26 2.161 5.764 -1.672 1.00 0.00 C ATOM 401 O VAL A 26 2.342 5.963 -2.876 1.00 0.00 O ATOM 402 CB VAL A 26 -0.038 6.766 -0.886 1.00 0.00 C ATOM 403 CG1 VAL A 26 -0.590 5.468 -0.273 1.00 0.00 C ATOM 404 CG2 VAL A 26 -0.674 7.952 -0.159 1.00 0.00 C ATOM 0 H VAL A 26 1.367 8.675 -1.765 1.00 0.00 H new ATOM 0 HA VAL A 26 1.741 6.636 0.243 1.00 0.00 H new ATOM 0 HB VAL A 26 -0.292 6.801 -1.945 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -1.677 5.463 -0.351 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -0.184 4.611 -0.809 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -0.301 5.410 0.776 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -1.759 7.885 -0.234 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -0.381 7.935 0.891 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -0.335 8.882 -0.615 1.00 0.00 H new ATOM 414 N TYR A 27 2.526 4.645 -1.056 1.00 0.00 N ATOM 415 CA TYR A 27 3.185 3.518 -1.695 1.00 0.00 C ATOM 416 C TYR A 27 2.815 2.236 -0.952 1.00 0.00 C ATOM 417 O TYR A 27 2.020 2.274 -0.008 1.00 0.00 O ATOM 418 CB TYR A 27 4.707 3.755 -1.685 1.00 0.00 C ATOM 419 CG TYR A 27 5.400 3.640 -0.331 1.00 0.00 C ATOM 420 CD1 TYR A 27 5.203 4.611 0.671 1.00 0.00 C ATOM 421 CD2 TYR A 27 6.259 2.555 -0.081 1.00 0.00 C ATOM 422 CE1 TYR A 27 5.886 4.520 1.896 1.00 0.00 C ATOM 423 CE2 TYR A 27 6.917 2.427 1.154 1.00 0.00 C ATOM 424 CZ TYR A 27 6.753 3.430 2.142 1.00 0.00 C ATOM 425 OH TYR A 27 7.406 3.349 3.335 1.00 0.00 O ATOM 0 H TYR A 27 2.364 4.495 -0.060 1.00 0.00 H new ATOM 0 HA TYR A 27 2.860 3.418 -2.731 1.00 0.00 H new ATOM 0 HB2 TYR A 27 5.169 3.041 -2.367 1.00 0.00 H new ATOM 0 HB3 TYR A 27 4.901 4.750 -2.085 1.00 0.00 H new ATOM 0 HD1 TYR A 27 4.522 5.431 0.496 1.00 0.00 H new ATOM 0 HD2 TYR A 27 6.415 1.811 -0.848 1.00 0.00 H new ATOM 0 HE1 TYR A 27 5.749 5.282 2.649 1.00 0.00 H new ATOM 0 HE2 TYR A 27 7.544 1.570 1.349 1.00 0.00 H new ATOM 0 HH TYR A 27 7.962 2.542 3.349 1.00 0.00 H new ATOM 435 N TYR A 28 3.364 1.106 -1.397 1.00 0.00 N ATOM 436 CA TYR A 28 3.153 -0.202 -0.800 1.00 0.00 C ATOM 437 C TYR A 28 4.515 -0.726 -0.366 1.00 0.00 C ATOM 438 O TYR A 28 5.509 -0.539 -1.066 1.00 0.00 O ATOM 439 CB TYR A 28 2.470 -1.138 -1.795 1.00 0.00 C ATOM 440 CG TYR A 28 1.190 -0.577 -2.377 1.00 0.00 C ATOM 441 CD1 TYR A 28 0.166 -0.113 -1.534 1.00 0.00 C ATOM 442 CD2 TYR A 28 1.030 -0.494 -3.768 1.00 0.00 C ATOM 443 CE1 TYR A 28 -1.019 0.415 -2.070 1.00 0.00 C ATOM 444 CE2 TYR A 28 -0.159 0.010 -4.315 1.00 0.00 C ATOM 445 CZ TYR A 28 -1.193 0.467 -3.473 1.00 0.00 C ATOM 446 OH TYR A 28 -2.298 1.017 -4.046 1.00 0.00 O ATOM 0 H TYR A 28 3.985 1.080 -2.206 1.00 0.00 H new ATOM 0 HA TYR A 28 2.493 -0.139 0.065 1.00 0.00 H new ATOM 0 HB2 TYR A 28 3.162 -1.358 -2.608 1.00 0.00 H new ATOM 0 HB3 TYR A 28 2.250 -2.083 -1.299 1.00 0.00 H new ATOM 0 HD1 TYR A 28 0.292 -0.163 -0.463 1.00 0.00 H new ATOM 0 HD2 TYR A 28 1.826 -0.820 -4.421 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -1.795 0.780 -1.414 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -0.283 0.048 -5.387 1.00 0.00 H new ATOM 0 HH TYR A 28 -2.226 0.956 -5.021 1.00 0.00 H new ATOM 456 N PHE A 29 4.571 -1.433 0.760 1.00 0.00 N ATOM 457 CA PHE A 29 5.788 -1.989 1.330 1.00 0.00 C ATOM 458 C PHE A 29 5.533 -3.428 1.731 1.00 0.00 C ATOM 459 O PHE A 29 4.554 -3.679 2.420 1.00 0.00 O ATOM 460 CB PHE A 29 6.192 -1.161 2.548 1.00 0.00 C ATOM 461 CG PHE A 29 7.451 -1.681 3.197 1.00 0.00 C ATOM 462 CD1 PHE A 29 7.373 -2.713 4.147 1.00 0.00 C ATOM 463 CD2 PHE A 29 8.700 -1.158 2.823 1.00 0.00 C ATOM 464 CE1 PHE A 29 8.545 -3.200 4.740 1.00 0.00 C ATOM 465 CE2 PHE A 29 9.871 -1.651 3.416 1.00 0.00 C ATOM 466 CZ PHE A 29 9.783 -2.650 4.395 1.00 0.00 C ATOM 0 H PHE A 29 3.741 -1.639 1.316 1.00 0.00 H new ATOM 0 HA PHE A 29 6.596 -1.962 0.599 1.00 0.00 H new ATOM 0 HB2 PHE A 29 6.342 -0.124 2.247 1.00 0.00 H new ATOM 0 HB3 PHE A 29 5.380 -1.168 3.276 1.00 0.00 H new ATOM 0 HD1 PHE A 29 6.414 -3.129 4.419 1.00 0.00 H new ATOM 0 HD2 PHE A 29 8.758 -0.377 2.079 1.00 0.00 H new ATOM 0 HE1 PHE A 29 8.492 -4.000 5.463 1.00 0.00 H new ATOM 0 HE2 PHE A 29 10.835 -1.263 3.120 1.00 0.00 H new ATOM 0 HZ PHE A 29 10.679 -2.998 4.887 1.00 0.00 H new ATOM 476 N ASN A 30 6.363 -4.361 1.282 1.00 0.00 N ATOM 477 CA ASN A 30 6.231 -5.786 1.592 1.00 0.00 C ATOM 478 C ASN A 30 7.113 -6.141 2.775 1.00 0.00 C ATOM 479 O ASN A 30 8.322 -6.279 2.597 1.00 0.00 O ATOM 480 CB ASN A 30 6.621 -6.651 0.392 1.00 0.00 C ATOM 481 CG ASN A 30 6.175 -8.102 0.520 1.00 0.00 C ATOM 482 OD1 ASN A 30 5.566 -8.504 1.507 1.00 0.00 O ATOM 483 ND2 ASN A 30 6.476 -8.921 -0.474 1.00 0.00 N ATOM 0 H ASN A 30 7.161 -4.149 0.682 1.00 0.00 H new ATOM 0 HA ASN A 30 5.187 -5.982 1.836 1.00 0.00 H new ATOM 0 HB2 ASN A 30 6.186 -6.223 -0.511 1.00 0.00 H new ATOM 0 HB3 ASN A 30 7.704 -6.621 0.269 1.00 0.00 H new ATOM 0 HD21 ASN A 30 6.202 -9.902 -0.427 1.00 0.00 H new ATOM 0 HD22 ASN A 30 6.983 -8.571 -1.287 1.00 0.00 H new ATOM 490 N HIS A 31 6.573 -6.269 3.984 1.00 0.00 N ATOM 491 CA HIS A 31 7.385 -6.604 5.151 1.00 0.00 C ATOM 492 C HIS A 31 7.937 -8.030 5.096 1.00 0.00 C ATOM 493 O HIS A 31 8.846 -8.359 5.856 1.00 0.00 O ATOM 494 CB HIS A 31 6.606 -6.341 6.443 1.00 0.00 C ATOM 495 CG HIS A 31 5.526 -7.355 6.713 1.00 0.00 C ATOM 496 ND1 HIS A 31 5.724 -8.610 7.243 1.00 0.00 N ATOM 497 CD2 HIS A 31 4.186 -7.206 6.487 1.00 0.00 C ATOM 498 CE1 HIS A 31 4.533 -9.216 7.326 1.00 0.00 C ATOM 499 NE2 HIS A 31 3.565 -8.389 6.899 1.00 0.00 N ATOM 0 H HIS A 31 5.580 -6.146 4.181 1.00 0.00 H new ATOM 0 HA HIS A 31 8.255 -5.948 5.140 1.00 0.00 H new ATOM 0 HB2 HIS A 31 7.302 -6.332 7.282 1.00 0.00 H new ATOM 0 HB3 HIS A 31 6.157 -5.349 6.391 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.699 -6.338 6.069 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.374 -10.222 7.684 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.565 -8.587 6.879 1.00 0.00 H new ATOM 507 N ILE A 32 7.423 -8.880 4.204 1.00 0.00 N ATOM 508 CA ILE A 32 7.886 -10.258 4.071 1.00 0.00 C ATOM 509 C ILE A 32 9.317 -10.257 3.561 1.00 0.00 C ATOM 510 O ILE A 32 10.112 -11.073 4.031 1.00 0.00 O ATOM 511 CB ILE A 32 6.947 -11.063 3.151 1.00 0.00 C ATOM 512 CG1 ILE A 32 5.620 -11.278 3.918 1.00 0.00 C ATOM 513 CG2 ILE A 32 7.558 -12.399 2.687 1.00 0.00 C ATOM 514 CD1 ILE A 32 4.567 -12.124 3.197 1.00 0.00 C ATOM 0 H ILE A 32 6.676 -8.630 3.556 1.00 0.00 H new ATOM 0 HA ILE A 32 7.868 -10.747 5.045 1.00 0.00 H new ATOM 0 HB ILE A 32 6.775 -10.501 2.233 1.00 0.00 H new ATOM 0 HG12 ILE A 32 5.846 -11.750 4.874 1.00 0.00 H new ATOM 0 HG13 ILE A 32 5.187 -10.302 4.139 1.00 0.00 H new ATOM 0 HG21 ILE A 32 6.849 -12.919 2.043 1.00 0.00 H new ATOM 0 HG22 ILE A 32 8.477 -12.206 2.134 1.00 0.00 H new ATOM 0 HG23 ILE A 32 7.781 -13.019 3.556 1.00 0.00 H new ATOM 0 HD11 ILE A 32 3.679 -12.211 3.823 1.00 0.00 H new ATOM 0 HD12 ILE A 32 4.301 -11.647 2.254 1.00 0.00 H new ATOM 0 HD13 ILE A 32 4.971 -13.117 3.000 1.00 0.00 H new ATOM 526 N THR A 33 9.651 -9.361 2.625 1.00 0.00 N ATOM 527 CA THR A 33 11.010 -9.306 2.080 1.00 0.00 C ATOM 528 C THR A 33 11.650 -7.919 2.232 1.00 0.00 C ATOM 529 O THR A 33 12.809 -7.725 1.865 1.00 0.00 O ATOM 530 CB THR A 33 10.997 -9.920 0.665 1.00 0.00 C ATOM 531 OG1 THR A 33 12.303 -10.181 0.194 1.00 0.00 O ATOM 532 CG2 THR A 33 10.283 -9.048 -0.363 1.00 0.00 C ATOM 0 H THR A 33 9.008 -8.673 2.234 1.00 0.00 H new ATOM 0 HA THR A 33 11.692 -9.921 2.667 1.00 0.00 H new ATOM 0 HB THR A 33 10.444 -10.853 0.772 1.00 0.00 H new ATOM 0 HG1 THR A 33 12.919 -9.506 0.548 1.00 0.00 H new ATOM 0 HG21 THR A 33 10.310 -9.537 -1.337 1.00 0.00 H new ATOM 0 HG22 THR A 33 9.247 -8.902 -0.059 1.00 0.00 H new ATOM 0 HG23 THR A 33 10.782 -8.081 -0.429 1.00 0.00 H new ATOM 540 N ASN A 34 10.941 -6.972 2.854 1.00 0.00 N ATOM 541 CA ASN A 34 11.361 -5.587 3.070 1.00 0.00 C ATOM 542 C ASN A 34 11.416 -4.847 1.719 1.00 0.00 C ATOM 543 O ASN A 34 12.304 -4.025 1.480 1.00 0.00 O ATOM 544 CB ASN A 34 12.666 -5.530 3.889 1.00 0.00 C ATOM 545 CG ASN A 34 12.880 -4.226 4.647 1.00 0.00 C ATOM 546 OD1 ASN A 34 12.754 -4.192 5.869 1.00 0.00 O ATOM 547 ND2 ASN A 34 13.182 -3.132 3.974 1.00 0.00 N ATOM 0 H ASN A 34 10.015 -7.161 3.238 1.00 0.00 H new ATOM 0 HA ASN A 34 10.627 -5.058 3.678 1.00 0.00 H new ATOM 0 HB2 ASN A 34 12.669 -6.355 4.602 1.00 0.00 H new ATOM 0 HB3 ASN A 34 13.509 -5.687 3.216 1.00 0.00 H new ATOM 0 HD21 ASN A 34 13.313 -2.249 4.468 1.00 0.00 H new ATOM 0 HD22 ASN A 34 13.285 -3.169 2.960 1.00 0.00 H new ATOM 554 N ALA A 35 10.539 -5.228 0.781 1.00 0.00 N ATOM 555 CA ALA A 35 10.432 -4.635 -0.549 1.00 0.00 C ATOM 556 C ALA A 35 9.400 -3.510 -0.504 1.00 0.00 C ATOM 557 O ALA A 35 8.770 -3.268 0.521 1.00 0.00 O ATOM 558 CB ALA A 35 10.050 -5.705 -1.584 1.00 0.00 C ATOM 0 H ALA A 35 9.867 -5.980 0.936 1.00 0.00 H new ATOM 0 HA ALA A 35 11.394 -4.221 -0.851 1.00 0.00 H new ATOM 0 HB1 ALA A 35 9.974 -5.247 -2.570 1.00 0.00 H new ATOM 0 HB2 ALA A 35 10.814 -6.482 -1.603 1.00 0.00 H new ATOM 0 HB3 ALA A 35 9.090 -6.146 -1.314 1.00 0.00 H new ATOM 564 N SER A 36 9.213 -2.801 -1.610 1.00 0.00 N ATOM 565 CA SER A 36 8.267 -1.719 -1.755 1.00 0.00 C ATOM 566 C SER A 36 8.030 -1.433 -3.221 1.00 0.00 C ATOM 567 O SER A 36 8.948 -1.615 -4.025 1.00 0.00 O ATOM 568 CB SER A 36 8.779 -0.481 -1.029 1.00 0.00 C ATOM 569 OG SER A 36 9.772 0.292 -1.681 1.00 0.00 O ATOM 0 H SER A 36 9.743 -2.978 -2.463 1.00 0.00 H new ATOM 0 HA SER A 36 7.316 -2.007 -1.307 1.00 0.00 H new ATOM 0 HB2 SER A 36 7.927 0.167 -0.826 1.00 0.00 H new ATOM 0 HB3 SER A 36 9.177 -0.796 -0.064 1.00 0.00 H new ATOM 0 HG SER A 36 10.015 1.056 -1.117 1.00 0.00 H new ATOM 575 N GLN A 37 6.807 -1.036 -3.563 1.00 0.00 N ATOM 576 CA GLN A 37 6.420 -0.692 -4.910 1.00 0.00 C ATOM 577 C GLN A 37 5.213 0.250 -4.841 1.00 0.00 C ATOM 578 O GLN A 37 4.600 0.416 -3.791 1.00 0.00 O ATOM 579 CB GLN A 37 6.070 -1.950 -5.736 1.00 0.00 C ATOM 580 CG GLN A 37 7.277 -2.698 -6.313 1.00 0.00 C ATOM 581 CD GLN A 37 6.846 -3.722 -7.355 1.00 0.00 C ATOM 582 OE1 GLN A 37 6.692 -4.902 -7.055 1.00 0.00 O ATOM 583 NE2 GLN A 37 6.615 -3.295 -8.585 1.00 0.00 N ATOM 0 H GLN A 37 6.047 -0.946 -2.889 1.00 0.00 H new ATOM 0 HA GLN A 37 7.256 -0.201 -5.408 1.00 0.00 H new ATOM 0 HB2 GLN A 37 5.504 -2.635 -5.105 1.00 0.00 H new ATOM 0 HB3 GLN A 37 5.415 -1.658 -6.557 1.00 0.00 H new ATOM 0 HG2 GLN A 37 7.968 -1.985 -6.764 1.00 0.00 H new ATOM 0 HG3 GLN A 37 7.816 -3.199 -5.509 1.00 0.00 H new ATOM 0 HE21 GLN A 37 6.748 -2.311 -8.817 1.00 0.00 H new ATOM 0 HE22 GLN A 37 6.304 -3.950 -9.302 1.00 0.00 H new ATOM 592 N TRP A 38 4.836 0.835 -5.973 1.00 0.00 N ATOM 593 CA TRP A 38 3.715 1.762 -6.107 1.00 0.00 C ATOM 594 C TRP A 38 2.505 1.107 -6.778 1.00 0.00 C ATOM 595 O TRP A 38 1.378 1.563 -6.584 1.00 0.00 O ATOM 596 CB TRP A 38 4.175 2.998 -6.889 1.00 0.00 C ATOM 597 CG TRP A 38 5.538 3.503 -6.524 1.00 0.00 C ATOM 598 CD1 TRP A 38 6.706 2.990 -6.968 1.00 0.00 C ATOM 599 CD2 TRP A 38 5.900 4.578 -5.611 1.00 0.00 C ATOM 600 NE1 TRP A 38 7.758 3.624 -6.346 1.00 0.00 N ATOM 601 CE2 TRP A 38 7.321 4.605 -5.487 1.00 0.00 C ATOM 602 CE3 TRP A 38 5.171 5.515 -4.854 1.00 0.00 C ATOM 603 CZ2 TRP A 38 7.988 5.487 -4.624 1.00 0.00 C ATOM 604 CZ3 TRP A 38 5.832 6.413 -4.001 1.00 0.00 C ATOM 605 CH2 TRP A 38 7.231 6.394 -3.868 1.00 0.00 C ATOM 0 H TRP A 38 5.320 0.671 -6.856 1.00 0.00 H new ATOM 0 HA TRP A 38 3.392 2.060 -5.110 1.00 0.00 H new ATOM 0 HB2 TRP A 38 4.164 2.762 -7.953 1.00 0.00 H new ATOM 0 HB3 TRP A 38 3.452 3.799 -6.732 1.00 0.00 H new ATOM 0 HD1 TRP A 38 6.800 2.202 -7.700 1.00 0.00 H new ATOM 0 HE1 TRP A 38 8.739 3.395 -6.503 1.00 0.00 H new ATOM 0 HE3 TRP A 38 4.094 5.543 -4.930 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 9.065 5.468 -4.543 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 5.255 7.131 -3.437 1.00 0.00 H new ATOM 0 HH2 TRP A 38 7.721 7.074 -3.187 1.00 0.00 H new ATOM 616 N GLU A 39 2.725 0.071 -7.593 1.00 0.00 N ATOM 617 CA GLU A 39 1.664 -0.653 -8.290 1.00 0.00 C ATOM 618 C GLU A 39 1.015 -1.646 -7.334 1.00 0.00 C ATOM 619 O GLU A 39 1.692 -2.139 -6.434 1.00 0.00 O ATOM 620 CB GLU A 39 2.227 -1.349 -9.536 1.00 0.00 C ATOM 621 CG GLU A 39 3.261 -2.434 -9.210 1.00 0.00 C ATOM 622 CD GLU A 39 3.971 -2.907 -10.470 1.00 0.00 C ATOM 623 OE1 GLU A 39 4.682 -2.097 -11.111 1.00 0.00 O ATOM 624 OE2 GLU A 39 3.844 -4.104 -10.817 1.00 0.00 O ATOM 0 H GLU A 39 3.658 -0.291 -7.788 1.00 0.00 H new ATOM 0 HA GLU A 39 0.899 0.047 -8.625 1.00 0.00 H new ATOM 0 HB2 GLU A 39 1.406 -1.796 -10.096 1.00 0.00 H new ATOM 0 HB3 GLU A 39 2.686 -0.603 -10.184 1.00 0.00 H new ATOM 0 HG2 GLU A 39 3.992 -2.044 -8.501 1.00 0.00 H new ATOM 0 HG3 GLU A 39 2.768 -3.278 -8.728 1.00 0.00 H new ATOM 631 N ARG A 40 -0.277 -1.943 -7.518 1.00 0.00 N ATOM 632 CA ARG A 40 -1.000 -2.870 -6.653 1.00 0.00 C ATOM 633 C ARG A 40 -0.374 -4.269 -6.700 1.00 0.00 C ATOM 634 O ARG A 40 -0.425 -4.920 -7.749 1.00 0.00 O ATOM 635 CB ARG A 40 -2.492 -2.924 -7.007 1.00 0.00 C ATOM 636 CG ARG A 40 -3.251 -1.784 -6.309 1.00 0.00 C ATOM 637 CD ARG A 40 -4.704 -1.682 -6.792 1.00 0.00 C ATOM 638 NE ARG A 40 -5.459 -2.923 -6.587 1.00 0.00 N ATOM 639 CZ ARG A 40 -6.013 -3.360 -5.454 1.00 0.00 C ATOM 640 NH1 ARG A 40 -5.962 -2.645 -4.334 1.00 0.00 N ATOM 641 NH2 ARG A 40 -6.633 -4.533 -5.481 1.00 0.00 N ATOM 0 H ARG A 40 -0.844 -1.547 -8.268 1.00 0.00 H new ATOM 0 HA ARG A 40 -0.918 -2.497 -5.632 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -2.619 -2.846 -8.087 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -2.909 -3.885 -6.706 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -3.238 -1.946 -5.231 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -2.739 -0.840 -6.496 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -5.201 -0.868 -6.264 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -4.713 -1.427 -7.852 1.00 0.00 H new ATOM 0 HE ARG A 40 -5.574 -3.521 -7.405 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -5.492 -1.740 -4.328 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -6.393 -3.002 -3.481 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -6.674 -5.068 -6.348 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -7.068 -4.899 -4.634 1.00 0.00 H new ATOM 655 N PRO A 41 0.237 -4.737 -5.602 1.00 0.00 N ATOM 656 CA PRO A 41 0.838 -6.057 -5.541 1.00 0.00 C ATOM 657 C PRO A 41 -0.262 -7.114 -5.420 1.00 0.00 C ATOM 658 O PRO A 41 -1.451 -6.785 -5.303 1.00 0.00 O ATOM 659 CB PRO A 41 1.714 -6.028 -4.292 1.00 0.00 C ATOM 660 CG PRO A 41 1.004 -5.043 -3.371 1.00 0.00 C ATOM 661 CD PRO A 41 0.359 -4.055 -4.324 1.00 0.00 C ATOM 0 HA PRO A 41 1.418 -6.304 -6.430 1.00 0.00 H new ATOM 0 HB2 PRO A 41 1.794 -7.015 -3.837 1.00 0.00 H new ATOM 0 HB3 PRO A 41 2.728 -5.701 -4.522 1.00 0.00 H new ATOM 0 HG2 PRO A 41 0.261 -5.542 -2.749 1.00 0.00 H new ATOM 0 HG3 PRO A 41 1.704 -4.550 -2.697 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -0.618 -3.742 -3.956 1.00 0.00 H new ATOM 0 HD3 PRO A 41 0.967 -3.155 -4.420 1.00 0.00 H new ATOM 669 N SER A 42 0.123 -8.388 -5.435 1.00 0.00 N ATOM 670 CA SER A 42 -0.783 -9.514 -5.310 1.00 0.00 C ATOM 671 C SER A 42 0.008 -10.699 -4.752 1.00 0.00 C ATOM 672 O SER A 42 0.994 -11.132 -5.356 1.00 0.00 O ATOM 673 CB SER A 42 -1.442 -9.827 -6.662 1.00 0.00 C ATOM 674 OG SER A 42 -2.812 -10.141 -6.492 1.00 0.00 O ATOM 0 H SER A 42 1.099 -8.667 -5.537 1.00 0.00 H new ATOM 0 HA SER A 42 -1.597 -9.283 -4.623 1.00 0.00 H new ATOM 0 HB2 SER A 42 -1.340 -8.970 -7.328 1.00 0.00 H new ATOM 0 HB3 SER A 42 -0.929 -10.663 -7.137 1.00 0.00 H new ATOM 0 HG SER A 42 -3.214 -10.335 -7.364 1.00 0.00 H new ATOM 680 N GLY A 43 -0.364 -11.136 -3.548 1.00 0.00 N ATOM 681 CA GLY A 43 0.224 -12.254 -2.825 1.00 0.00 C ATOM 682 C GLY A 43 -0.497 -13.513 -3.260 1.00 0.00 C ATOM 683 O GLY A 43 -0.967 -14.254 -2.369 1.00 0.00 O ATOM 0 H GLY A 43 -1.122 -10.694 -3.028 1.00 0.00 H new ATOM 0 HA2 GLY A 43 1.290 -12.330 -3.039 1.00 0.00 H new ATOM 0 HA3 GLY A 43 0.125 -12.109 -1.749 1.00 0.00 H new TER 687 GLY A 43