USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 311 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 NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (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 -15:sc= 0.157 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 HIS :FLIP no HD1:sc= -2.16 F(o=-4.3!,f=-2.2) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.116 K(o=-0.12,f=-1.2) USER MOD Single : A 30 GLN : amide:sc= -0.0727 X(o=-0.073,f=-0.073) USER MOD Single : A 32 GLN : amide:sc= -0.0895 K(o=-0.09,f=-0.95) USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.186 USER MOD Single : A 39 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0115) USER MOD Single : A 41 SER OG : rot 180:sc= -0.0368 USER MOD Single : A 44 SER OG : rot 48:sc= 0.735 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 4.632 -15.902 19.249 1.00 0.00 N ATOM 2 CA GLY A 1 3.470 -15.797 18.386 1.00 0.00 C ATOM 3 C GLY A 1 3.844 -15.538 16.940 1.00 0.00 C ATOM 4 O GLY A 1 4.658 -14.662 16.650 1.00 0.00 O ATOM 0 H1 GLY A 1 4.324 -16.079 20.226 1.00 0.00 H new ATOM 0 H2 GLY A 1 5.233 -16.688 18.928 1.00 0.00 H new ATOM 0 H3 GLY A 1 5.173 -15.015 19.212 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.890 -16.718 18.449 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.828 -14.991 18.742 1.00 0.00 H new ATOM 8 N SER A 2 3.248 -16.302 16.031 1.00 0.00 N ATOM 9 CA SER A 2 3.527 -16.155 14.607 1.00 0.00 C ATOM 10 C SER A 2 2.245 -16.266 13.788 1.00 0.00 C ATOM 11 O SER A 2 1.181 -16.585 14.319 1.00 0.00 O ATOM 12 CB SER A 2 4.531 -17.215 14.150 1.00 0.00 C ATOM 13 OG SER A 2 4.062 -18.520 14.439 1.00 0.00 O ATOM 0 H SER A 2 2.569 -17.029 16.255 1.00 0.00 H new ATOM 0 HA SER A 2 3.956 -15.166 14.446 1.00 0.00 H new ATOM 0 HB2 SER A 2 4.706 -17.117 13.079 1.00 0.00 H new ATOM 0 HB3 SER A 2 5.488 -17.051 14.645 1.00 0.00 H new ATOM 0 HG SER A 2 4.721 -19.179 14.136 1.00 0.00 H new ATOM 19 N SER A 3 2.354 -16.000 12.490 1.00 0.00 N ATOM 20 CA SER A 3 1.204 -16.066 11.597 1.00 0.00 C ATOM 21 C SER A 3 1.645 -16.341 10.162 1.00 0.00 C ATOM 22 O SER A 3 2.832 -16.290 9.846 1.00 0.00 O ATOM 23 CB SER A 3 0.409 -14.760 11.656 1.00 0.00 C ATOM 24 OG SER A 3 1.174 -13.675 11.159 1.00 0.00 O ATOM 0 H SER A 3 3.227 -15.737 12.034 1.00 0.00 H new ATOM 0 HA SER A 3 0.567 -16.886 11.927 1.00 0.00 H new ATOM 0 HB2 SER A 3 -0.506 -14.861 11.073 1.00 0.00 H new ATOM 0 HB3 SER A 3 0.111 -14.558 12.685 1.00 0.00 H new ATOM 0 HG SER A 3 0.644 -12.852 11.206 1.00 0.00 H new ATOM 30 N GLY A 4 0.678 -16.634 9.298 1.00 0.00 N ATOM 31 CA GLY A 4 0.985 -16.913 7.908 1.00 0.00 C ATOM 32 C GLY A 4 -0.024 -17.846 7.267 1.00 0.00 C ATOM 33 O GLY A 4 -1.211 -17.530 7.191 1.00 0.00 O ATOM 0 H GLY A 4 -0.313 -16.683 9.536 1.00 0.00 H new ATOM 0 HA2 GLY A 4 1.015 -15.977 7.351 1.00 0.00 H new ATOM 0 HA3 GLY A 4 1.979 -17.356 7.840 1.00 0.00 H new ATOM 37 N SER A 5 0.449 -18.999 6.804 1.00 0.00 N ATOM 38 CA SER A 5 -0.419 -19.978 6.161 1.00 0.00 C ATOM 39 C SER A 5 -1.512 -19.287 5.351 1.00 0.00 C ATOM 40 O SER A 5 -2.666 -19.715 5.354 1.00 0.00 O ATOM 41 CB SER A 5 -1.049 -20.898 7.209 1.00 0.00 C ATOM 42 OG SER A 5 -2.048 -20.218 7.949 1.00 0.00 O ATOM 0 H SER A 5 1.428 -19.278 6.862 1.00 0.00 H new ATOM 0 HA SER A 5 0.189 -20.575 5.482 1.00 0.00 H new ATOM 0 HB2 SER A 5 -1.484 -21.769 6.719 1.00 0.00 H new ATOM 0 HB3 SER A 5 -0.278 -21.266 7.886 1.00 0.00 H new ATOM 0 HG SER A 5 -1.963 -19.253 7.804 1.00 0.00 H new ATOM 48 N SER A 6 -1.139 -18.216 4.659 1.00 0.00 N ATOM 49 CA SER A 6 -2.087 -17.462 3.847 1.00 0.00 C ATOM 50 C SER A 6 -1.594 -17.341 2.408 1.00 0.00 C ATOM 51 O SER A 6 -0.394 -17.402 2.144 1.00 0.00 O ATOM 52 CB SER A 6 -2.306 -16.069 4.442 1.00 0.00 C ATOM 53 OG SER A 6 -1.081 -15.366 4.557 1.00 0.00 O ATOM 0 H SER A 6 -0.187 -17.850 4.644 1.00 0.00 H new ATOM 0 HA SER A 6 -3.034 -18.001 3.844 1.00 0.00 H new ATOM 0 HB2 SER A 6 -2.995 -15.505 3.813 1.00 0.00 H new ATOM 0 HB3 SER A 6 -2.771 -16.158 5.424 1.00 0.00 H new ATOM 0 HG SER A 6 -1.248 -14.479 4.938 1.00 0.00 H new ATOM 59 N GLY A 7 -2.531 -17.169 1.481 1.00 0.00 N ATOM 60 CA GLY A 7 -2.174 -17.043 0.080 1.00 0.00 C ATOM 61 C GLY A 7 -3.372 -16.743 -0.799 1.00 0.00 C ATOM 62 O GLY A 7 -3.623 -17.443 -1.781 1.00 0.00 O ATOM 0 H GLY A 7 -3.531 -17.115 1.675 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -1.436 -16.249 -0.034 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.703 -17.967 -0.256 1.00 0.00 H new ATOM 66 N THR A 8 -4.117 -15.700 -0.446 1.00 0.00 N ATOM 67 CA THR A 8 -5.297 -15.311 -1.208 1.00 0.00 C ATOM 68 C THR A 8 -5.607 -13.830 -1.022 1.00 0.00 C ATOM 69 O THR A 8 -5.445 -13.283 0.068 1.00 0.00 O ATOM 70 CB THR A 8 -6.530 -16.137 -0.796 1.00 0.00 C ATOM 71 OG1 THR A 8 -7.690 -15.667 -1.491 1.00 0.00 O ATOM 72 CG2 THR A 8 -6.762 -16.051 0.705 1.00 0.00 C ATOM 0 H THR A 8 -3.924 -15.110 0.363 1.00 0.00 H new ATOM 0 HA THR A 8 -5.074 -15.505 -2.257 1.00 0.00 H new ATOM 0 HB THR A 8 -6.347 -17.178 -1.060 1.00 0.00 H new ATOM 0 HG1 THR A 8 -8.469 -16.199 -1.224 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.638 -16.642 0.972 1.00 0.00 H new ATOM 0 HG22 THR A 8 -5.889 -16.438 1.231 1.00 0.00 H new ATOM 0 HG23 THR A 8 -6.925 -15.011 0.989 1.00 0.00 H new ATOM 80 N GLY A 9 -6.056 -13.185 -2.095 1.00 0.00 N ATOM 81 CA GLY A 9 -6.383 -11.772 -2.029 1.00 0.00 C ATOM 82 C GLY A 9 -6.264 -11.086 -3.375 1.00 0.00 C ATOM 83 O GLY A 9 -5.477 -10.153 -3.535 1.00 0.00 O ATOM 0 H GLY A 9 -6.199 -13.616 -3.008 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -7.400 -11.655 -1.653 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.721 -11.282 -1.315 1.00 0.00 H new ATOM 87 N GLU A 10 -7.046 -11.549 -4.345 1.00 0.00 N ATOM 88 CA GLU A 10 -7.021 -10.974 -5.685 1.00 0.00 C ATOM 89 C GLU A 10 -7.762 -9.640 -5.718 1.00 0.00 C ATOM 90 O GLU A 10 -8.868 -9.519 -5.191 1.00 0.00 O ATOM 91 CB GLU A 10 -7.647 -11.943 -6.691 1.00 0.00 C ATOM 92 CG GLU A 10 -9.159 -12.048 -6.575 1.00 0.00 C ATOM 93 CD GLU A 10 -9.603 -12.624 -5.245 1.00 0.00 C ATOM 94 OE1 GLU A 10 -9.095 -13.699 -4.864 1.00 0.00 O ATOM 95 OE2 GLU A 10 -10.460 -12.000 -4.585 1.00 0.00 O ATOM 0 H GLU A 10 -7.704 -12.320 -4.228 1.00 0.00 H new ATOM 0 HA GLU A 10 -5.981 -10.799 -5.959 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -7.390 -11.622 -7.700 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -7.211 -12.932 -6.550 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -9.599 -11.059 -6.704 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -9.539 -12.673 -7.383 1.00 0.00 H new ATOM 102 N ARG A 11 -7.143 -8.642 -6.340 1.00 0.00 N ATOM 103 CA ARG A 11 -7.742 -7.317 -6.440 1.00 0.00 C ATOM 104 C ARG A 11 -7.835 -6.871 -7.897 1.00 0.00 C ATOM 105 O ARG A 11 -6.992 -7.206 -8.729 1.00 0.00 O ATOM 106 CB ARG A 11 -6.926 -6.303 -5.637 1.00 0.00 C ATOM 107 CG ARG A 11 -7.067 -6.463 -4.132 1.00 0.00 C ATOM 108 CD ARG A 11 -6.128 -5.531 -3.382 1.00 0.00 C ATOM 109 NE ARG A 11 -6.233 -5.696 -1.934 1.00 0.00 N ATOM 110 CZ ARG A 11 -5.261 -5.383 -1.086 1.00 0.00 C ATOM 111 NH1 ARG A 11 -4.116 -4.891 -1.538 1.00 0.00 N ATOM 112 NH2 ARG A 11 -5.432 -5.562 0.218 1.00 0.00 N ATOM 0 H ARG A 11 -6.228 -8.726 -6.782 1.00 0.00 H new ATOM 0 HA ARG A 11 -8.750 -7.370 -6.028 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -5.874 -6.400 -5.907 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -7.236 -5.296 -5.917 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -8.096 -6.258 -3.838 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -6.856 -7.495 -3.853 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -5.102 -5.722 -3.695 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -6.355 -4.498 -3.646 1.00 0.00 H new ATOM 0 HE ARG A 11 -7.101 -6.073 -1.554 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -3.980 -4.752 -2.539 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -3.371 -4.651 -0.884 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -6.311 -5.941 0.570 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -4.684 -5.321 0.868 1.00 0.00 H new ATOM 126 N PRO A 12 -8.884 -6.097 -8.213 1.00 0.00 N ATOM 127 CA PRO A 12 -9.112 -5.589 -9.569 1.00 0.00 C ATOM 128 C PRO A 12 -8.087 -4.535 -9.973 1.00 0.00 C ATOM 129 O PRO A 12 -8.164 -3.964 -11.062 1.00 0.00 O ATOM 130 CB PRO A 12 -10.510 -4.972 -9.486 1.00 0.00 C ATOM 131 CG PRO A 12 -10.683 -4.617 -8.050 1.00 0.00 C ATOM 132 CD PRO A 12 -9.928 -5.659 -7.272 1.00 0.00 C ATOM 0 HA PRO A 12 -9.022 -6.375 -10.319 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.593 -4.092 -10.124 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.274 -5.677 -9.814 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.295 -3.619 -7.845 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.737 -4.611 -7.774 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.499 -5.246 -6.359 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.574 -6.485 -6.975 1.00 0.00 H new ATOM 140 N HIS A 13 -7.128 -4.279 -9.089 1.00 0.00 N ATOM 141 CA HIS A 13 -6.086 -3.293 -9.355 1.00 0.00 C ATOM 142 C HIS A 13 -4.758 -3.728 -8.744 1.00 0.00 C ATOM 143 O HIS A 13 -4.669 -3.988 -7.544 1.00 0.00 O ATOM 144 CB HIS A 13 -6.494 -1.928 -8.800 1.00 0.00 C ATOM 145 CG HIS A 13 -7.871 -1.503 -9.207 1.00 0.00 C ATOM 146 ND1 HIS A 13 -9.049 -1.564 -8.544 1.00 0.00 N flip ATOM 147 CD2 HIS A 13 -8.152 -0.937 -10.433 1.00 0.00 C flip ATOM 148 CE1 HIS A 13 -10.011 -1.040 -9.372 1.00 0.00 C flip ATOM 149 NE2 HIS A 13 -9.444 -0.668 -10.505 1.00 0.00 N flip ATOM 0 H HIS A 13 -7.051 -4.740 -8.183 1.00 0.00 H new ATOM 0 HA HIS A 13 -5.960 -3.215 -10.435 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -6.438 -1.956 -7.712 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -5.777 -1.179 -9.137 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -7.429 -0.744 -11.212 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -11.061 -0.947 -9.135 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -9.922 -0.245 -11.301 1.00 0.00 H new ATOM 157 N LYS A 14 -3.726 -3.806 -9.578 1.00 0.00 N ATOM 158 CA LYS A 14 -2.401 -4.208 -9.121 1.00 0.00 C ATOM 159 C LYS A 14 -1.317 -3.364 -9.783 1.00 0.00 C ATOM 160 O LYS A 14 -1.402 -3.045 -10.970 1.00 0.00 O ATOM 161 CB LYS A 14 -2.164 -5.690 -9.423 1.00 0.00 C ATOM 162 CG LYS A 14 -0.734 -6.139 -9.176 1.00 0.00 C ATOM 163 CD LYS A 14 -0.343 -7.285 -10.094 1.00 0.00 C ATOM 164 CE LYS A 14 1.168 -7.433 -10.189 1.00 0.00 C ATOM 165 NZ LYS A 14 1.569 -8.303 -11.330 1.00 0.00 N ATOM 0 H LYS A 14 -3.782 -3.596 -10.575 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.352 -4.050 -8.044 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.836 -6.290 -8.809 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.423 -5.886 -10.463 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.056 -5.300 -9.331 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.624 -6.450 -8.137 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.778 -8.213 -9.724 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.756 -7.113 -11.088 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.623 -6.449 -10.305 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.551 -7.854 -9.259 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.606 -8.379 -11.361 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.156 -9.249 -11.207 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.226 -7.889 -12.220 1.00 0.00 H new ATOM 179 N CYS A 15 -0.298 -3.004 -9.009 1.00 0.00 N ATOM 180 CA CYS A 15 0.803 -2.198 -9.521 1.00 0.00 C ATOM 181 C CYS A 15 1.797 -3.061 -10.292 1.00 0.00 C ATOM 182 O CYS A 15 1.842 -4.278 -10.120 1.00 0.00 O ATOM 183 CB CYS A 15 1.516 -1.483 -8.371 1.00 0.00 C ATOM 184 SG CYS A 15 2.629 -0.143 -8.904 1.00 0.00 S ATOM 0 H CYS A 15 -0.212 -3.258 -8.025 1.00 0.00 H new ATOM 0 HA CYS A 15 0.390 -1.455 -10.203 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.768 -1.071 -7.694 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.091 -2.215 -7.804 1.00 0.00 H new ATOM 189 N ASN A 16 2.593 -2.420 -11.143 1.00 0.00 N ATOM 190 CA ASN A 16 3.586 -3.129 -11.941 1.00 0.00 C ATOM 191 C ASN A 16 4.998 -2.823 -11.450 1.00 0.00 C ATOM 192 O ASN A 16 5.849 -3.710 -11.387 1.00 0.00 O ATOM 193 CB ASN A 16 3.453 -2.746 -13.417 1.00 0.00 C ATOM 194 CG ASN A 16 4.693 -3.093 -14.218 1.00 0.00 C ATOM 195 OD1 ASN A 16 5.460 -2.213 -14.609 1.00 0.00 O ATOM 196 ND2 ASN A 16 4.895 -4.382 -14.467 1.00 0.00 N ATOM 0 H ASN A 16 2.569 -1.412 -11.297 1.00 0.00 H new ATOM 0 HA ASN A 16 3.406 -4.199 -11.832 1.00 0.00 H new ATOM 0 HB2 ASN A 16 2.592 -3.258 -13.846 1.00 0.00 H new ATOM 0 HB3 ASN A 16 3.260 -1.676 -13.496 1.00 0.00 H new ATOM 0 HD21 ASN A 16 5.712 -4.676 -15.002 1.00 0.00 H new ATOM 0 HD22 ASN A 16 4.233 -5.078 -14.123 1.00 0.00 H new ATOM 203 N GLU A 17 5.238 -1.562 -11.103 1.00 0.00 N ATOM 204 CA GLU A 17 6.546 -1.140 -10.618 1.00 0.00 C ATOM 205 C GLU A 17 7.001 -2.011 -9.450 1.00 0.00 C ATOM 206 O GLU A 17 8.079 -2.605 -9.487 1.00 0.00 O ATOM 207 CB GLU A 17 6.506 0.328 -10.188 1.00 0.00 C ATOM 208 CG GLU A 17 6.703 1.304 -11.336 1.00 0.00 C ATOM 209 CD GLU A 17 8.094 1.227 -11.934 1.00 0.00 C ATOM 210 OE1 GLU A 17 9.005 1.897 -11.404 1.00 0.00 O ATOM 211 OE2 GLU A 17 8.271 0.499 -12.933 1.00 0.00 O ATOM 0 H GLU A 17 4.544 -0.816 -11.149 1.00 0.00 H new ATOM 0 HA GLU A 17 7.261 -1.253 -11.433 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.548 0.532 -9.709 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.279 0.500 -9.439 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.966 1.100 -12.112 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.520 2.318 -10.981 1.00 0.00 H new ATOM 218 N CYS A 18 6.171 -2.082 -8.415 1.00 0.00 N ATOM 219 CA CYS A 18 6.486 -2.879 -7.235 1.00 0.00 C ATOM 220 C CYS A 18 5.589 -4.111 -7.156 1.00 0.00 C ATOM 221 O CYS A 18 6.049 -5.208 -6.844 1.00 0.00 O ATOM 222 CB CYS A 18 6.328 -2.036 -5.968 1.00 0.00 C ATOM 223 SG CYS A 18 4.652 -1.363 -5.727 1.00 0.00 S ATOM 0 H CYS A 18 5.275 -1.597 -8.369 1.00 0.00 H new ATOM 0 HA CYS A 18 7.521 -3.210 -7.316 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.591 -2.646 -5.104 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.038 -1.210 -6.003 1.00 0.00 H new ATOM 228 N GLY A 19 4.304 -3.920 -7.440 1.00 0.00 N ATOM 229 CA GLY A 19 3.362 -5.024 -7.395 1.00 0.00 C ATOM 230 C GLY A 19 2.322 -4.854 -6.306 1.00 0.00 C ATOM 231 O GLY A 19 1.661 -5.815 -5.913 1.00 0.00 O ATOM 0 H GLY A 19 3.899 -3.021 -7.700 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.862 -5.111 -8.360 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.905 -5.955 -7.232 1.00 0.00 H new ATOM 235 N LYS A 20 2.176 -3.628 -5.816 1.00 0.00 N ATOM 236 CA LYS A 20 1.209 -3.334 -4.765 1.00 0.00 C ATOM 237 C LYS A 20 -0.200 -3.217 -5.338 1.00 0.00 C ATOM 238 O LYS A 20 -0.433 -2.472 -6.290 1.00 0.00 O ATOM 239 CB LYS A 20 1.586 -2.038 -4.044 1.00 0.00 C ATOM 240 CG LYS A 20 2.574 -2.239 -2.908 1.00 0.00 C ATOM 241 CD LYS A 20 2.733 -0.977 -2.077 1.00 0.00 C ATOM 242 CE LYS A 20 3.793 -1.148 -1.000 1.00 0.00 C ATOM 243 NZ LYS A 20 3.318 -2.018 0.112 1.00 0.00 N ATOM 0 H LYS A 20 2.715 -2.821 -6.130 1.00 0.00 H new ATOM 0 HA LYS A 20 1.225 -4.158 -4.052 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.012 -1.341 -4.766 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.681 -1.575 -3.650 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.235 -3.055 -2.270 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.542 -2.533 -3.314 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.004 -0.144 -2.726 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.780 -0.723 -1.614 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.692 -1.580 -1.440 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.070 -0.171 -0.604 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.069 -2.110 0.826 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.475 -1.594 0.549 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.078 -2.959 -0.261 1.00 0.00 H new ATOM 257 N SER A 21 -1.136 -3.958 -4.753 1.00 0.00 N ATOM 258 CA SER A 21 -2.521 -3.939 -5.208 1.00 0.00 C ATOM 259 C SER A 21 -3.406 -3.181 -4.223 1.00 0.00 C ATOM 260 O SER A 21 -3.093 -3.086 -3.036 1.00 0.00 O ATOM 261 CB SER A 21 -3.041 -5.367 -5.385 1.00 0.00 C ATOM 262 OG SER A 21 -2.086 -6.180 -6.044 1.00 0.00 O ATOM 0 H SER A 21 -0.960 -4.579 -3.963 1.00 0.00 H new ATOM 0 HA SER A 21 -2.555 -3.426 -6.169 1.00 0.00 H new ATOM 0 HB2 SER A 21 -3.277 -5.795 -4.411 1.00 0.00 H new ATOM 0 HB3 SER A 21 -3.968 -5.351 -5.959 1.00 0.00 H new ATOM 0 HG SER A 21 -2.442 -7.088 -6.143 1.00 0.00 H new ATOM 268 N PHE A 22 -4.512 -2.643 -4.725 1.00 0.00 N ATOM 269 CA PHE A 22 -5.443 -1.892 -3.891 1.00 0.00 C ATOM 270 C PHE A 22 -6.886 -2.287 -4.195 1.00 0.00 C ATOM 271 O PHE A 22 -7.148 -3.055 -5.121 1.00 0.00 O ATOM 272 CB PHE A 22 -5.258 -0.389 -4.108 1.00 0.00 C ATOM 273 CG PHE A 22 -3.832 0.064 -3.974 1.00 0.00 C ATOM 274 CD1 PHE A 22 -2.873 -0.343 -4.887 1.00 0.00 C ATOM 275 CD2 PHE A 22 -3.452 0.897 -2.934 1.00 0.00 C ATOM 276 CE1 PHE A 22 -1.560 0.073 -4.766 1.00 0.00 C ATOM 277 CE2 PHE A 22 -2.141 1.317 -2.809 1.00 0.00 C ATOM 278 CZ PHE A 22 -1.193 0.903 -3.725 1.00 0.00 C ATOM 0 H PHE A 22 -4.786 -2.713 -5.705 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.231 -2.130 -2.849 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.623 -0.125 -5.101 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.872 0.152 -3.388 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.154 -0.993 -5.703 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.188 1.222 -2.213 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.822 -0.251 -5.485 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.858 1.969 -1.996 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.168 1.228 -3.627 1.00 0.00 H new ATOM 288 N ILE A 23 -7.816 -1.757 -3.408 1.00 0.00 N ATOM 289 CA ILE A 23 -9.231 -2.053 -3.592 1.00 0.00 C ATOM 290 C ILE A 23 -9.850 -1.145 -4.649 1.00 0.00 C ATOM 291 O ILE A 23 -10.420 -1.618 -5.631 1.00 0.00 O ATOM 292 CB ILE A 23 -10.015 -1.899 -2.276 1.00 0.00 C ATOM 293 CG1 ILE A 23 -9.449 -2.835 -1.206 1.00 0.00 C ATOM 294 CG2 ILE A 23 -11.493 -2.178 -2.503 1.00 0.00 C ATOM 295 CD1 ILE A 23 -9.730 -2.378 0.208 1.00 0.00 C ATOM 0 H ILE A 23 -7.615 -1.120 -2.637 1.00 0.00 H new ATOM 0 HA ILE A 23 -9.295 -3.089 -3.924 1.00 0.00 H new ATOM 0 HB ILE A 23 -9.909 -0.872 -1.926 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -9.869 -3.831 -1.347 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -8.371 -2.921 -1.344 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -12.033 -2.065 -1.563 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -11.888 -1.474 -3.235 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -11.619 -3.195 -2.873 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -9.300 -3.090 0.913 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -9.286 -1.395 0.368 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -10.807 -2.319 0.364 1.00 0.00 H new ATOM 307 N GLN A 24 -9.731 0.163 -4.441 1.00 0.00 N ATOM 308 CA GLN A 24 -10.278 1.138 -5.376 1.00 0.00 C ATOM 309 C GLN A 24 -9.191 1.670 -6.305 1.00 0.00 C ATOM 310 O GLN A 24 -8.060 1.906 -5.881 1.00 0.00 O ATOM 311 CB GLN A 24 -10.928 2.296 -4.617 1.00 0.00 C ATOM 312 CG GLN A 24 -12.244 1.925 -3.953 1.00 0.00 C ATOM 313 CD GLN A 24 -13.037 3.138 -3.511 1.00 0.00 C ATOM 314 OE1 GLN A 24 -12.513 4.024 -2.834 1.00 0.00 O ATOM 315 NE2 GLN A 24 -14.309 3.186 -3.891 1.00 0.00 N ATOM 0 H GLN A 24 -9.261 0.571 -3.633 1.00 0.00 H new ATOM 0 HA GLN A 24 -11.035 0.639 -5.980 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.235 2.655 -3.856 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -11.099 3.122 -5.308 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -12.844 1.337 -4.648 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -12.045 1.291 -3.089 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -14.703 2.430 -4.451 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -14.892 3.979 -3.622 1.00 0.00 H new ATOM 324 N SER A 25 -9.542 1.855 -7.574 1.00 0.00 N ATOM 325 CA SER A 25 -8.596 2.356 -8.563 1.00 0.00 C ATOM 326 C SER A 25 -7.936 3.644 -8.082 1.00 0.00 C ATOM 327 O SER A 25 -6.742 3.858 -8.289 1.00 0.00 O ATOM 328 CB SER A 25 -9.302 2.599 -9.898 1.00 0.00 C ATOM 329 OG SER A 25 -10.370 3.518 -9.750 1.00 0.00 O ATOM 0 H SER A 25 -10.475 1.665 -7.941 1.00 0.00 H new ATOM 0 HA SER A 25 -7.821 1.602 -8.702 1.00 0.00 H new ATOM 0 HB2 SER A 25 -8.587 2.982 -10.627 1.00 0.00 H new ATOM 0 HB3 SER A 25 -9.682 1.655 -10.289 1.00 0.00 H new ATOM 0 HG SER A 25 -10.804 3.658 -10.618 1.00 0.00 H new ATOM 335 N ALA A 26 -8.724 4.500 -7.439 1.00 0.00 N ATOM 336 CA ALA A 26 -8.217 5.767 -6.925 1.00 0.00 C ATOM 337 C ALA A 26 -7.001 5.550 -6.031 1.00 0.00 C ATOM 338 O ALA A 26 -6.034 6.310 -6.086 1.00 0.00 O ATOM 339 CB ALA A 26 -9.310 6.502 -6.164 1.00 0.00 C ATOM 0 H ALA A 26 -9.716 4.339 -7.262 1.00 0.00 H new ATOM 0 HA ALA A 26 -7.907 6.377 -7.773 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -8.918 7.446 -5.786 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -10.149 6.699 -6.832 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -9.647 5.888 -5.329 1.00 0.00 H new ATOM 345 N HIS A 27 -7.056 4.508 -5.207 1.00 0.00 N ATOM 346 CA HIS A 27 -5.958 4.192 -4.300 1.00 0.00 C ATOM 347 C HIS A 27 -4.683 3.882 -5.079 1.00 0.00 C ATOM 348 O HIS A 27 -3.597 4.339 -4.719 1.00 0.00 O ATOM 349 CB HIS A 27 -6.329 3.004 -3.412 1.00 0.00 C ATOM 350 CG HIS A 27 -7.441 3.297 -2.452 1.00 0.00 C ATOM 351 ND1 HIS A 27 -8.361 2.351 -2.055 1.00 0.00 N ATOM 352 CD2 HIS A 27 -7.776 4.440 -1.808 1.00 0.00 C ATOM 353 CE1 HIS A 27 -9.216 2.899 -1.210 1.00 0.00 C ATOM 354 NE2 HIS A 27 -8.882 4.166 -1.043 1.00 0.00 N ATOM 0 H HIS A 27 -7.849 3.869 -5.149 1.00 0.00 H new ATOM 0 HA HIS A 27 -5.776 5.063 -3.671 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -6.618 2.165 -4.044 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -5.448 2.692 -2.851 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -7.268 5.390 -1.882 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -10.047 2.397 -0.736 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -9.367 4.833 -0.443 1.00 0.00 H new ATOM 362 N LEU A 28 -4.822 3.103 -6.145 1.00 0.00 N ATOM 363 CA LEU A 28 -3.681 2.731 -6.975 1.00 0.00 C ATOM 364 C LEU A 28 -3.193 3.920 -7.796 1.00 0.00 C ATOM 365 O LEU A 28 -2.034 4.322 -7.697 1.00 0.00 O ATOM 366 CB LEU A 28 -4.055 1.575 -7.904 1.00 0.00 C ATOM 367 CG LEU A 28 -2.955 1.088 -8.847 1.00 0.00 C ATOM 368 CD1 LEU A 28 -1.809 0.473 -8.059 1.00 0.00 C ATOM 369 CD2 LEU A 28 -3.514 0.087 -9.847 1.00 0.00 C ATOM 0 H LEU A 28 -5.713 2.716 -6.456 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.874 2.412 -6.316 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.379 0.734 -7.292 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.912 1.881 -8.505 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.570 1.946 -9.398 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.036 0.132 -8.747 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.390 1.219 -7.384 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.178 -0.374 -7.480 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.717 -0.249 -10.510 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.927 -0.769 -9.313 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.300 0.561 -10.435 1.00 0.00 H new ATOM 381 N ILE A 29 -4.087 4.481 -8.604 1.00 0.00 N ATOM 382 CA ILE A 29 -3.749 5.626 -9.439 1.00 0.00 C ATOM 383 C ILE A 29 -2.870 6.617 -8.683 1.00 0.00 C ATOM 384 O ILE A 29 -1.994 7.255 -9.267 1.00 0.00 O ATOM 385 CB ILE A 29 -5.012 6.353 -9.936 1.00 0.00 C ATOM 386 CG1 ILE A 29 -5.881 5.403 -10.764 1.00 0.00 C ATOM 387 CG2 ILE A 29 -4.631 7.579 -10.754 1.00 0.00 C ATOM 388 CD1 ILE A 29 -7.288 5.912 -10.988 1.00 0.00 C ATOM 0 H ILE A 29 -5.051 4.161 -8.698 1.00 0.00 H new ATOM 0 HA ILE A 29 -3.201 5.239 -10.298 1.00 0.00 H new ATOM 0 HB ILE A 29 -5.588 6.682 -9.071 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -5.405 5.237 -11.730 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -5.928 4.437 -10.262 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -5.535 8.082 -11.098 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -4.048 8.262 -10.136 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -4.037 7.272 -11.615 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -7.846 5.188 -11.582 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -7.782 6.051 -10.026 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -7.251 6.864 -11.517 1.00 0.00 H new ATOM 400 N GLN A 30 -3.110 6.739 -7.381 1.00 0.00 N ATOM 401 CA GLN A 30 -2.339 7.652 -6.545 1.00 0.00 C ATOM 402 C GLN A 30 -1.009 7.026 -6.139 1.00 0.00 C ATOM 403 O GLN A 30 0.021 7.700 -6.106 1.00 0.00 O ATOM 404 CB GLN A 30 -3.139 8.033 -5.298 1.00 0.00 C ATOM 405 CG GLN A 30 -4.402 8.822 -5.603 1.00 0.00 C ATOM 406 CD GLN A 30 -4.109 10.189 -6.188 1.00 0.00 C ATOM 407 OE1 GLN A 30 -4.166 10.383 -7.403 1.00 0.00 O ATOM 408 NE2 GLN A 30 -3.794 11.147 -5.325 1.00 0.00 N ATOM 0 H GLN A 30 -3.831 6.218 -6.883 1.00 0.00 H new ATOM 0 HA GLN A 30 -2.134 8.552 -7.125 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -3.409 7.125 -4.758 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -2.504 8.621 -4.635 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -5.019 8.257 -6.301 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -4.982 8.939 -4.688 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -3.759 10.942 -4.326 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -3.587 12.088 -5.660 1.00 0.00 H new ATOM 417 N HIS A 31 -1.038 5.734 -5.830 1.00 0.00 N ATOM 418 CA HIS A 31 0.166 5.017 -5.426 1.00 0.00 C ATOM 419 C HIS A 31 1.209 5.035 -6.540 1.00 0.00 C ATOM 420 O HIS A 31 2.287 5.607 -6.384 1.00 0.00 O ATOM 421 CB HIS A 31 -0.175 3.573 -5.054 1.00 0.00 C ATOM 422 CG HIS A 31 0.976 2.627 -5.210 1.00 0.00 C ATOM 423 ND1 HIS A 31 2.034 2.577 -4.328 1.00 0.00 N ATOM 424 CD2 HIS A 31 1.229 1.689 -6.153 1.00 0.00 C ATOM 425 CE1 HIS A 31 2.890 1.651 -4.722 1.00 0.00 C ATOM 426 NE2 HIS A 31 2.424 1.097 -5.827 1.00 0.00 N ATOM 0 H HIS A 31 -1.882 5.162 -5.852 1.00 0.00 H new ATOM 0 HA HIS A 31 0.583 5.520 -4.554 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.521 3.545 -4.021 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.002 3.232 -5.676 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.140 3.163 -3.500 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.607 1.451 -7.003 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.813 1.391 -4.225 1.00 0.00 H new ATOM 434 N GLN A 32 0.879 4.404 -7.663 1.00 0.00 N ATOM 435 CA GLN A 32 1.788 4.347 -8.801 1.00 0.00 C ATOM 436 C GLN A 32 2.577 5.646 -8.934 1.00 0.00 C ATOM 437 O GLN A 32 3.710 5.649 -9.416 1.00 0.00 O ATOM 438 CB GLN A 32 1.010 4.075 -10.090 1.00 0.00 C ATOM 439 CG GLN A 32 0.432 2.671 -10.167 1.00 0.00 C ATOM 440 CD GLN A 32 0.046 2.276 -11.579 1.00 0.00 C ATOM 441 OE1 GLN A 32 0.032 3.108 -12.487 1.00 0.00 O ATOM 442 NE2 GLN A 32 -0.271 1.001 -11.771 1.00 0.00 N ATOM 0 H GLN A 32 -0.010 3.926 -7.808 1.00 0.00 H new ATOM 0 HA GLN A 32 2.491 3.532 -8.631 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.199 4.798 -10.174 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.669 4.235 -10.943 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.162 1.960 -9.782 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.445 2.607 -9.523 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.246 0.346 -10.990 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.540 0.677 -12.700 1.00 0.00 H new ATOM 451 N ARG A 33 1.970 6.747 -8.504 1.00 0.00 N ATOM 452 CA ARG A 33 2.615 8.053 -8.576 1.00 0.00 C ATOM 453 C ARG A 33 3.978 8.024 -7.891 1.00 0.00 C ATOM 454 O ARG A 33 4.976 8.475 -8.454 1.00 0.00 O ATOM 455 CB ARG A 33 1.729 9.119 -7.929 1.00 0.00 C ATOM 456 CG ARG A 33 0.312 9.149 -8.478 1.00 0.00 C ATOM 457 CD ARG A 33 0.279 9.663 -9.908 1.00 0.00 C ATOM 458 NE ARG A 33 0.791 11.027 -10.012 1.00 0.00 N ATOM 459 CZ ARG A 33 0.464 11.862 -10.991 1.00 0.00 C ATOM 460 NH1 ARG A 33 -0.370 11.476 -11.946 1.00 0.00 N ATOM 461 NH2 ARG A 33 0.971 13.088 -11.016 1.00 0.00 N ATOM 0 H ARG A 33 1.033 6.761 -8.102 1.00 0.00 H new ATOM 0 HA ARG A 33 2.761 8.301 -9.627 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.689 8.943 -6.854 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.187 10.097 -8.075 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -0.115 8.147 -8.441 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -0.310 9.784 -7.848 1.00 0.00 H new ATOM 0 HD2 ARG A 33 0.871 9.004 -10.544 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -0.745 9.631 -10.281 1.00 0.00 H new ATOM 0 HE ARG A 33 1.435 11.356 -9.293 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.763 10.535 -11.930 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -0.619 12.120 -12.697 1.00 0.00 H new ATOM 0 HH21 ARG A 33 1.613 13.390 -10.283 1.00 0.00 H new ATOM 0 HH22 ARG A 33 0.719 13.729 -11.769 1.00 0.00 H new ATOM 475 N ILE A 34 4.012 7.493 -6.674 1.00 0.00 N ATOM 476 CA ILE A 34 5.252 7.405 -5.913 1.00 0.00 C ATOM 477 C ILE A 34 6.399 6.909 -6.786 1.00 0.00 C ATOM 478 O ILE A 34 7.569 7.161 -6.496 1.00 0.00 O ATOM 479 CB ILE A 34 5.103 6.469 -4.699 1.00 0.00 C ATOM 480 CG1 ILE A 34 5.000 5.013 -5.160 1.00 0.00 C ATOM 481 CG2 ILE A 34 3.884 6.857 -3.876 1.00 0.00 C ATOM 482 CD1 ILE A 34 5.597 4.026 -4.182 1.00 0.00 C ATOM 0 H ILE A 34 3.195 7.117 -6.193 1.00 0.00 H new ATOM 0 HA ILE A 34 5.477 8.411 -5.560 1.00 0.00 H new ATOM 0 HB ILE A 34 5.988 6.570 -4.070 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.951 4.764 -5.320 1.00 0.00 H new ATOM 0 HG13 ILE A 34 5.502 4.908 -6.122 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.793 6.186 -3.022 1.00 0.00 H new ATOM 0 HG22 ILE A 34 3.995 7.882 -3.522 1.00 0.00 H new ATOM 0 HG23 ILE A 34 2.989 6.782 -4.494 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.488 3.015 -4.574 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.655 4.249 -4.040 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.079 4.102 -3.226 1.00 0.00 H new ATOM 494 N HIS A 35 6.056 6.203 -7.859 1.00 0.00 N ATOM 495 CA HIS A 35 7.057 5.672 -8.777 1.00 0.00 C ATOM 496 C HIS A 35 7.506 6.742 -9.768 1.00 0.00 C ATOM 497 O HIS A 35 8.670 7.146 -9.777 1.00 0.00 O ATOM 498 CB HIS A 35 6.500 4.464 -9.531 1.00 0.00 C ATOM 499 CG HIS A 35 6.131 3.319 -8.638 1.00 0.00 C ATOM 500 ND1 HIS A 35 6.954 2.852 -7.635 1.00 0.00 N ATOM 501 CD2 HIS A 35 5.019 2.549 -8.600 1.00 0.00 C ATOM 502 CE1 HIS A 35 6.364 1.842 -7.020 1.00 0.00 C ATOM 503 NE2 HIS A 35 5.189 1.638 -7.587 1.00 0.00 N ATOM 0 H HIS A 35 5.093 5.986 -8.114 1.00 0.00 H new ATOM 0 HA HIS A 35 7.921 5.358 -8.191 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.620 4.772 -10.095 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.241 4.125 -10.256 1.00 0.00 H new ATOM 0 HD1 HIS A 35 7.874 3.227 -7.404 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.158 2.635 -9.246 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.773 1.279 -6.194 1.00 0.00 H new ATOM 511 N THR A 36 6.577 7.196 -10.603 1.00 0.00 N ATOM 512 CA THR A 36 6.877 8.217 -11.599 1.00 0.00 C ATOM 513 C THR A 36 6.864 9.610 -10.979 1.00 0.00 C ATOM 514 O THR A 36 6.418 9.793 -9.847 1.00 0.00 O ATOM 515 CB THR A 36 5.871 8.177 -12.765 1.00 0.00 C ATOM 516 OG1 THR A 36 6.300 9.055 -13.812 1.00 0.00 O ATOM 517 CG2 THR A 36 4.482 8.580 -12.296 1.00 0.00 C ATOM 0 H THR A 36 5.610 6.872 -10.609 1.00 0.00 H new ATOM 0 HA THR A 36 7.875 8.002 -11.982 1.00 0.00 H new ATOM 0 HB THR A 36 5.827 7.155 -13.143 1.00 0.00 H new ATOM 0 HG1 THR A 36 5.656 9.023 -14.550 1.00 0.00 H new ATOM 0 HG21 THR A 36 3.789 8.544 -13.137 1.00 0.00 H new ATOM 0 HG22 THR A 36 4.146 7.892 -11.520 1.00 0.00 H new ATOM 0 HG23 THR A 36 4.513 9.593 -11.895 1.00 0.00 H new ATOM 525 N GLY A 37 7.356 10.591 -11.730 1.00 0.00 N ATOM 526 CA GLY A 37 7.391 11.956 -11.238 1.00 0.00 C ATOM 527 C GLY A 37 8.804 12.488 -11.104 1.00 0.00 C ATOM 528 O GLY A 37 9.666 12.190 -11.929 1.00 0.00 O ATOM 0 H GLY A 37 7.731 10.465 -12.670 1.00 0.00 H new ATOM 0 HA2 GLY A 37 6.827 12.598 -11.915 1.00 0.00 H new ATOM 0 HA3 GLY A 37 6.895 12.002 -10.268 1.00 0.00 H new ATOM 532 N GLU A 38 9.040 13.279 -10.062 1.00 0.00 N ATOM 533 CA GLU A 38 10.358 13.856 -9.825 1.00 0.00 C ATOM 534 C GLU A 38 11.146 13.018 -8.822 1.00 0.00 C ATOM 535 O GLU A 38 10.570 12.377 -7.943 1.00 0.00 O ATOM 536 CB GLU A 38 10.227 15.292 -9.316 1.00 0.00 C ATOM 537 CG GLU A 38 9.587 15.395 -7.941 1.00 0.00 C ATOM 538 CD GLU A 38 9.310 16.828 -7.532 1.00 0.00 C ATOM 539 OE1 GLU A 38 10.239 17.492 -7.026 1.00 0.00 O ATOM 540 OE2 GLU A 38 8.163 17.286 -7.718 1.00 0.00 O ATOM 0 H GLU A 38 8.336 13.535 -9.369 1.00 0.00 H new ATOM 0 HA GLU A 38 10.899 13.863 -10.771 1.00 0.00 H new ATOM 0 HB2 GLU A 38 11.216 15.748 -9.282 1.00 0.00 H new ATOM 0 HB3 GLU A 38 9.635 15.868 -10.027 1.00 0.00 H new ATOM 0 HG2 GLU A 38 8.653 14.833 -7.936 1.00 0.00 H new ATOM 0 HG3 GLU A 38 10.242 14.931 -7.204 1.00 0.00 H new ATOM 547 N LYS A 39 12.468 13.029 -8.960 1.00 0.00 N ATOM 548 CA LYS A 39 13.337 12.272 -8.067 1.00 0.00 C ATOM 549 C LYS A 39 12.771 10.879 -7.808 1.00 0.00 C ATOM 550 O LYS A 39 12.683 10.420 -6.669 1.00 0.00 O ATOM 551 CB LYS A 39 13.513 13.016 -6.741 1.00 0.00 C ATOM 552 CG LYS A 39 14.609 12.441 -5.861 1.00 0.00 C ATOM 553 CD LYS A 39 14.446 12.874 -4.414 1.00 0.00 C ATOM 554 CE LYS A 39 13.397 12.038 -3.696 1.00 0.00 C ATOM 555 NZ LYS A 39 13.918 10.694 -3.323 1.00 0.00 N ATOM 0 H LYS A 39 12.961 13.554 -9.682 1.00 0.00 H new ATOM 0 HA LYS A 39 14.308 12.167 -8.550 1.00 0.00 H new ATOM 0 HB2 LYS A 39 13.737 14.062 -6.948 1.00 0.00 H new ATOM 0 HB3 LYS A 39 12.570 12.994 -6.194 1.00 0.00 H new ATOM 0 HG2 LYS A 39 14.591 11.353 -5.920 1.00 0.00 H new ATOM 0 HG3 LYS A 39 15.582 12.765 -6.231 1.00 0.00 H new ATOM 0 HD2 LYS A 39 15.401 12.784 -3.896 1.00 0.00 H new ATOM 0 HD3 LYS A 39 14.162 13.926 -4.378 1.00 0.00 H new ATOM 0 HE2 LYS A 39 13.068 12.562 -2.799 1.00 0.00 H new ATOM 0 HE3 LYS A 39 12.523 11.923 -4.337 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 13.210 10.194 -2.748 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 14.114 10.146 -4.185 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 14.795 10.802 -2.775 1.00 0.00 H new ATOM 569 N PRO A 40 12.380 10.189 -8.889 1.00 0.00 N ATOM 570 CA PRO A 40 11.818 8.837 -8.805 1.00 0.00 C ATOM 571 C PRO A 40 12.860 7.801 -8.399 1.00 0.00 C ATOM 572 O PRO A 40 13.967 7.776 -8.937 1.00 0.00 O ATOM 573 CB PRO A 40 11.323 8.569 -10.228 1.00 0.00 C ATOM 574 CG PRO A 40 12.164 9.444 -11.093 1.00 0.00 C ATOM 575 CD PRO A 40 12.456 10.674 -10.278 1.00 0.00 C ATOM 0 HA PRO A 40 11.037 8.766 -8.048 1.00 0.00 H new ATOM 0 HB2 PRO A 40 11.438 7.519 -10.496 1.00 0.00 H new ATOM 0 HB3 PRO A 40 10.265 8.810 -10.331 1.00 0.00 H new ATOM 0 HG2 PRO A 40 13.086 8.938 -11.381 1.00 0.00 H new ATOM 0 HG3 PRO A 40 11.641 9.701 -12.014 1.00 0.00 H new ATOM 0 HD2 PRO A 40 13.440 11.084 -10.507 1.00 0.00 H new ATOM 0 HD3 PRO A 40 11.729 11.464 -10.468 1.00 0.00 H new ATOM 583 N SER A 41 12.499 6.946 -7.448 1.00 0.00 N ATOM 584 CA SER A 41 13.404 5.909 -6.967 1.00 0.00 C ATOM 585 C SER A 41 13.720 4.908 -8.075 1.00 0.00 C ATOM 586 O SER A 41 12.978 4.788 -9.048 1.00 0.00 O ATOM 587 CB SER A 41 12.792 5.183 -5.768 1.00 0.00 C ATOM 588 OG SER A 41 13.673 4.192 -5.267 1.00 0.00 O ATOM 0 H SER A 41 11.585 6.951 -6.995 1.00 0.00 H new ATOM 0 HA SER A 41 14.333 6.388 -6.657 1.00 0.00 H new ATOM 0 HB2 SER A 41 12.564 5.902 -4.981 1.00 0.00 H new ATOM 0 HB3 SER A 41 11.849 4.721 -6.061 1.00 0.00 H new ATOM 0 HG SER A 41 13.259 3.744 -4.500 1.00 0.00 H new ATOM 594 N GLY A 42 14.829 4.191 -7.918 1.00 0.00 N ATOM 595 CA GLY A 42 15.225 3.210 -8.911 1.00 0.00 C ATOM 596 C GLY A 42 16.577 2.594 -8.610 1.00 0.00 C ATOM 597 O GLY A 42 17.197 2.875 -7.584 1.00 0.00 O ATOM 0 H GLY A 42 15.460 4.272 -7.121 1.00 0.00 H new ATOM 0 HA2 GLY A 42 14.473 2.422 -8.959 1.00 0.00 H new ATOM 0 HA3 GLY A 42 15.255 3.683 -9.893 1.00 0.00 H new ATOM 601 N PRO A 43 17.053 1.729 -9.519 1.00 0.00 N ATOM 602 CA PRO A 43 18.344 1.052 -9.367 1.00 0.00 C ATOM 603 C PRO A 43 19.522 2.009 -9.516 1.00 0.00 C ATOM 604 O PRO A 43 20.623 1.732 -9.041 1.00 0.00 O ATOM 605 CB PRO A 43 18.342 0.025 -10.502 1.00 0.00 C ATOM 606 CG PRO A 43 17.424 0.596 -11.527 1.00 0.00 C ATOM 607 CD PRO A 43 16.367 1.347 -10.765 1.00 0.00 C ATOM 0 HA PRO A 43 18.459 0.612 -8.376 1.00 0.00 H new ATOM 0 HB2 PRO A 43 19.344 -0.121 -10.905 1.00 0.00 H new ATOM 0 HB3 PRO A 43 17.993 -0.948 -10.155 1.00 0.00 H new ATOM 0 HG2 PRO A 43 17.961 1.259 -12.206 1.00 0.00 H new ATOM 0 HG3 PRO A 43 16.980 -0.192 -12.136 1.00 0.00 H new ATOM 0 HD2 PRO A 43 16.018 2.220 -11.316 1.00 0.00 H new ATOM 0 HD3 PRO A 43 15.494 0.724 -10.569 1.00 0.00 H new ATOM 615 N SER A 44 19.282 3.136 -10.179 1.00 0.00 N ATOM 616 CA SER A 44 20.325 4.133 -10.394 1.00 0.00 C ATOM 617 C SER A 44 19.970 5.447 -9.704 1.00 0.00 C ATOM 618 O SER A 44 19.293 6.299 -10.279 1.00 0.00 O ATOM 619 CB SER A 44 20.533 4.369 -11.891 1.00 0.00 C ATOM 620 OG SER A 44 19.330 4.785 -12.514 1.00 0.00 O ATOM 0 H SER A 44 18.375 3.382 -10.576 1.00 0.00 H new ATOM 0 HA SER A 44 21.251 3.754 -9.961 1.00 0.00 H new ATOM 0 HB2 SER A 44 21.303 5.126 -12.039 1.00 0.00 H new ATOM 0 HB3 SER A 44 20.891 3.453 -12.360 1.00 0.00 H new ATOM 0 HG SER A 44 18.921 5.504 -11.989 1.00 0.00 H new ATOM 626 N SER A 45 20.433 5.603 -8.468 1.00 0.00 N ATOM 627 CA SER A 45 20.162 6.811 -7.698 1.00 0.00 C ATOM 628 C SER A 45 21.117 7.933 -8.093 1.00 0.00 C ATOM 629 O SER A 45 21.670 8.623 -7.237 1.00 0.00 O ATOM 630 CB SER A 45 20.285 6.525 -6.200 1.00 0.00 C ATOM 631 OG SER A 45 19.131 5.863 -5.711 1.00 0.00 O ATOM 0 H SER A 45 20.997 4.908 -7.979 1.00 0.00 H new ATOM 0 HA SER A 45 19.143 7.131 -7.917 1.00 0.00 H new ATOM 0 HB2 SER A 45 21.166 5.911 -6.015 1.00 0.00 H new ATOM 0 HB3 SER A 45 20.429 7.460 -5.659 1.00 0.00 H new ATOM 0 HG SER A 45 19.235 5.690 -4.752 1.00 0.00 H new ATOM 637 N GLY A 46 21.306 8.109 -9.397 1.00 0.00 N ATOM 638 CA GLY A 46 22.195 9.148 -9.884 1.00 0.00 C ATOM 639 C GLY A 46 21.694 10.540 -9.557 1.00 0.00 C ATOM 640 O GLY A 46 21.365 11.290 -10.475 1.00 0.00 O ATOM 0 H GLY A 46 20.860 7.551 -10.125 1.00 0.00 H new ATOM 0 HA2 GLY A 46 23.184 9.009 -9.448 1.00 0.00 H new ATOM 0 HA3 GLY A 46 22.306 9.050 -10.964 1.00 0.00 H new TER 644 GLY A 46 HETATM 645 ZN ZN A 201 3.954 0.273 -7.006 1.00 0.00 ZN