USER MOD reduce.3.24.130724 H: found=0, std=0, add=312, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 310 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 200 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 200 ZNZN :(H bumps) USER MOD Set 1.1: A 39 LYS NZ :NH3+ -107:sc= -0.851 (180deg=-3.47!) USER MOD Set 1.2: A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc=-0.00602 USER MOD Single : A 3 SER OG : rot 180:sc= -0.0073 USER MOD Single : A 5 SER OG : rot 38:sc= 0.136 USER MOD Single : A 6 SER OG : rot 180:sc= -0.0251 USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 44:sc= 0.158 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 CYS SG : rot 180:sc= -0.0322 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -0.0519 X(o=-0.052,f=0) USER MOD Single : A 33 ASN : amide:sc= -2.63! C(o=-2.6!,f=-3.9!) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -17.639 26.190 -28.798 1.00 0.00 N ATOM 2 CA GLY A 1 -17.057 24.890 -28.520 1.00 0.00 C ATOM 3 C GLY A 1 -15.822 24.983 -27.646 1.00 0.00 C ATOM 4 O GLY A 1 -14.743 25.337 -28.121 1.00 0.00 O ATOM 0 H1 GLY A 1 -18.480 26.073 -29.399 1.00 0.00 H new ATOM 0 H2 GLY A 1 -17.913 26.646 -27.904 1.00 0.00 H new ATOM 0 H3 GLY A 1 -16.942 26.784 -29.291 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -17.799 24.260 -28.029 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -16.797 24.403 -29.460 1.00 0.00 H new ATOM 8 N SER A 2 -15.980 24.664 -26.365 1.00 0.00 N ATOM 9 CA SER A 2 -14.869 24.719 -25.422 1.00 0.00 C ATOM 10 C SER A 2 -14.962 23.584 -24.407 1.00 0.00 C ATOM 11 O SER A 2 -15.985 22.905 -24.310 1.00 0.00 O ATOM 12 CB SER A 2 -14.854 26.066 -24.697 1.00 0.00 C ATOM 13 OG SER A 2 -13.620 26.274 -24.032 1.00 0.00 O ATOM 0 H SER A 2 -16.866 24.365 -25.957 1.00 0.00 H new ATOM 0 HA SER A 2 -13.942 24.606 -25.984 1.00 0.00 H new ATOM 0 HB2 SER A 2 -15.025 26.870 -25.413 1.00 0.00 H new ATOM 0 HB3 SER A 2 -15.670 26.103 -23.976 1.00 0.00 H new ATOM 0 HG SER A 2 -13.635 27.142 -23.578 1.00 0.00 H new ATOM 19 N SER A 3 -13.887 23.384 -23.651 1.00 0.00 N ATOM 20 CA SER A 3 -13.845 22.329 -22.646 1.00 0.00 C ATOM 21 C SER A 3 -14.858 22.595 -21.537 1.00 0.00 C ATOM 22 O SER A 3 -15.242 23.738 -21.292 1.00 0.00 O ATOM 23 CB SER A 3 -12.439 22.217 -22.052 1.00 0.00 C ATOM 24 OG SER A 3 -12.396 21.245 -21.022 1.00 0.00 O ATOM 0 H SER A 3 -13.034 23.939 -23.716 1.00 0.00 H new ATOM 0 HA SER A 3 -14.103 21.388 -23.132 1.00 0.00 H new ATOM 0 HB2 SER A 3 -11.730 21.952 -22.836 1.00 0.00 H new ATOM 0 HB3 SER A 3 -12.130 23.184 -21.656 1.00 0.00 H new ATOM 0 HG SER A 3 -11.487 21.192 -20.660 1.00 0.00 H new ATOM 30 N GLY A 4 -15.288 21.528 -20.869 1.00 0.00 N ATOM 31 CA GLY A 4 -16.253 21.666 -19.793 1.00 0.00 C ATOM 32 C GLY A 4 -15.652 21.371 -18.434 1.00 0.00 C ATOM 33 O GLY A 4 -14.875 22.165 -17.905 1.00 0.00 O ATOM 0 H GLY A 4 -14.986 20.572 -21.054 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -16.654 22.679 -19.797 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -17.090 20.991 -19.971 1.00 0.00 H new ATOM 37 N SER A 5 -16.014 20.225 -17.865 1.00 0.00 N ATOM 38 CA SER A 5 -15.510 19.829 -16.555 1.00 0.00 C ATOM 39 C SER A 5 -13.999 20.027 -16.473 1.00 0.00 C ATOM 40 O SER A 5 -13.247 19.494 -17.288 1.00 0.00 O ATOM 41 CB SER A 5 -15.861 18.367 -16.271 1.00 0.00 C ATOM 42 OG SER A 5 -15.396 17.520 -17.308 1.00 0.00 O ATOM 0 H SER A 5 -16.654 19.555 -18.291 1.00 0.00 H new ATOM 0 HA SER A 5 -15.983 20.461 -15.804 1.00 0.00 H new ATOM 0 HB2 SER A 5 -15.420 18.061 -15.322 1.00 0.00 H new ATOM 0 HB3 SER A 5 -16.941 18.262 -16.169 1.00 0.00 H new ATOM 0 HG SER A 5 -14.525 17.838 -17.624 1.00 0.00 H new ATOM 48 N SER A 6 -13.563 20.796 -15.480 1.00 0.00 N ATOM 49 CA SER A 6 -12.143 21.068 -15.292 1.00 0.00 C ATOM 50 C SER A 6 -11.515 20.048 -14.347 1.00 0.00 C ATOM 51 O SER A 6 -10.715 20.398 -13.480 1.00 0.00 O ATOM 52 CB SER A 6 -11.942 22.482 -14.742 1.00 0.00 C ATOM 53 OG SER A 6 -12.359 22.567 -13.390 1.00 0.00 O ATOM 0 H SER A 6 -14.172 21.241 -14.794 1.00 0.00 H new ATOM 0 HA SER A 6 -11.651 20.989 -16.262 1.00 0.00 H new ATOM 0 HB2 SER A 6 -10.891 22.760 -14.820 1.00 0.00 H new ATOM 0 HB3 SER A 6 -12.506 23.194 -15.345 1.00 0.00 H new ATOM 0 HG SER A 6 -12.219 23.480 -13.061 1.00 0.00 H new ATOM 59 N GLY A 7 -11.884 18.783 -14.522 1.00 0.00 N ATOM 60 CA GLY A 7 -11.349 17.731 -13.678 1.00 0.00 C ATOM 61 C GLY A 7 -10.099 17.100 -14.260 1.00 0.00 C ATOM 62 O GLY A 7 -10.181 16.236 -15.133 1.00 0.00 O ATOM 0 H GLY A 7 -12.544 18.468 -15.233 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -11.121 18.140 -12.694 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -12.108 16.962 -13.536 1.00 0.00 H new ATOM 66 N MET A 8 -8.940 17.535 -13.778 1.00 0.00 N ATOM 67 CA MET A 8 -7.667 17.007 -14.257 1.00 0.00 C ATOM 68 C MET A 8 -6.835 16.462 -13.101 1.00 0.00 C ATOM 69 O MET A 8 -7.027 16.849 -11.949 1.00 0.00 O ATOM 70 CB MET A 8 -6.885 18.096 -14.995 1.00 0.00 C ATOM 71 CG MET A 8 -7.281 18.245 -16.455 1.00 0.00 C ATOM 72 SD MET A 8 -8.964 18.860 -16.659 1.00 0.00 S ATOM 73 CE MET A 8 -9.047 19.034 -18.440 1.00 0.00 C ATOM 0 H MET A 8 -8.855 18.251 -13.057 1.00 0.00 H new ATOM 0 HA MET A 8 -7.877 16.189 -14.947 1.00 0.00 H new ATOM 0 HB2 MET A 8 -7.037 19.048 -14.487 1.00 0.00 H new ATOM 0 HB3 MET A 8 -5.820 17.870 -14.937 1.00 0.00 H new ATOM 0 HG2 MET A 8 -6.587 18.926 -16.948 1.00 0.00 H new ATOM 0 HG3 MET A 8 -7.188 17.280 -16.953 1.00 0.00 H new ATOM 0 HE1 MET A 8 -10.031 19.407 -18.724 1.00 0.00 H new ATOM 0 HE2 MET A 8 -8.283 19.736 -18.773 1.00 0.00 H new ATOM 0 HE3 MET A 8 -8.878 18.065 -18.909 1.00 0.00 H new ATOM 83 N GLY A 9 -5.910 15.560 -13.417 1.00 0.00 N ATOM 84 CA GLY A 9 -5.063 14.976 -12.394 1.00 0.00 C ATOM 85 C GLY A 9 -5.861 14.409 -11.236 1.00 0.00 C ATOM 86 O GLY A 9 -5.518 14.624 -10.074 1.00 0.00 O ATOM 0 H GLY A 9 -5.733 15.224 -14.363 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.457 14.185 -12.836 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -4.374 15.734 -12.020 1.00 0.00 H new ATOM 90 N GLU A 10 -6.928 13.683 -11.554 1.00 0.00 N ATOM 91 CA GLU A 10 -7.777 13.086 -10.530 1.00 0.00 C ATOM 92 C GLU A 10 -7.047 11.958 -9.807 1.00 0.00 C ATOM 93 O GLU A 10 -6.829 10.884 -10.367 1.00 0.00 O ATOM 94 CB GLU A 10 -9.069 12.553 -11.154 1.00 0.00 C ATOM 95 CG GLU A 10 -10.141 13.615 -11.335 1.00 0.00 C ATOM 96 CD GLU A 10 -10.854 13.951 -10.039 1.00 0.00 C ATOM 97 OE1 GLU A 10 -10.216 13.855 -8.970 1.00 0.00 O ATOM 98 OE2 GLU A 10 -12.049 14.309 -10.094 1.00 0.00 O ATOM 0 H GLU A 10 -7.225 13.494 -12.511 1.00 0.00 H new ATOM 0 HA GLU A 10 -8.024 13.860 -9.804 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -8.839 12.112 -12.124 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -9.463 11.754 -10.526 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -9.687 14.519 -11.740 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -10.870 13.269 -12.067 1.00 0.00 H new ATOM 105 N LYS A 11 -6.668 12.211 -8.559 1.00 0.00 N ATOM 106 CA LYS A 11 -5.962 11.219 -7.757 1.00 0.00 C ATOM 107 C LYS A 11 -6.885 10.063 -7.385 1.00 0.00 C ATOM 108 O LYS A 11 -7.607 10.126 -6.389 1.00 0.00 O ATOM 109 CB LYS A 11 -5.400 11.865 -6.488 1.00 0.00 C ATOM 110 CG LYS A 11 -4.314 11.043 -5.817 1.00 0.00 C ATOM 111 CD LYS A 11 -2.943 11.354 -6.393 1.00 0.00 C ATOM 112 CE LYS A 11 -2.446 12.719 -5.942 1.00 0.00 C ATOM 113 NZ LYS A 11 -0.977 12.868 -6.139 1.00 0.00 N ATOM 0 H LYS A 11 -6.838 13.096 -8.081 1.00 0.00 H new ATOM 0 HA LYS A 11 -5.138 10.826 -8.353 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.999 12.847 -6.738 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -6.214 12.024 -5.780 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.314 11.244 -4.746 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -4.530 9.982 -5.942 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -2.234 10.587 -6.082 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -2.989 11.324 -7.482 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.968 13.497 -6.499 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -2.688 12.864 -4.889 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.678 13.811 -5.820 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.477 12.141 -5.588 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.749 12.755 -7.147 1.00 0.00 H new ATOM 127 N THR A 12 -6.857 9.006 -8.191 1.00 0.00 N ATOM 128 CA THR A 12 -7.690 7.836 -7.946 1.00 0.00 C ATOM 129 C THR A 12 -7.037 6.571 -8.492 1.00 0.00 C ATOM 130 O THR A 12 -6.949 6.381 -9.706 1.00 0.00 O ATOM 131 CB THR A 12 -9.084 7.996 -8.582 1.00 0.00 C ATOM 132 OG1 THR A 12 -8.958 8.492 -9.920 1.00 0.00 O ATOM 133 CG2 THR A 12 -9.947 8.943 -7.763 1.00 0.00 C ATOM 0 H THR A 12 -6.266 8.937 -9.019 1.00 0.00 H new ATOM 0 HA THR A 12 -7.800 7.747 -6.865 1.00 0.00 H new ATOM 0 HB THR A 12 -9.565 7.018 -8.602 1.00 0.00 H new ATOM 0 HG1 THR A 12 -8.238 8.012 -10.380 1.00 0.00 H new ATOM 0 HG21 THR A 12 -10.926 9.040 -8.232 1.00 0.00 H new ATOM 0 HG22 THR A 12 -10.065 8.547 -6.754 1.00 0.00 H new ATOM 0 HG23 THR A 12 -9.469 9.921 -7.715 1.00 0.00 H new ATOM 141 N TRP A 13 -6.580 5.710 -7.591 1.00 0.00 N ATOM 142 CA TRP A 13 -5.935 4.462 -7.983 1.00 0.00 C ATOM 143 C TRP A 13 -6.797 3.262 -7.608 1.00 0.00 C ATOM 144 O TRP A 13 -6.643 2.686 -6.531 1.00 0.00 O ATOM 145 CB TRP A 13 -4.560 4.345 -7.323 1.00 0.00 C ATOM 146 CG TRP A 13 -3.767 5.616 -7.372 1.00 0.00 C ATOM 147 CD1 TRP A 13 -3.327 6.349 -6.308 1.00 0.00 C ATOM 148 CD2 TRP A 13 -3.322 6.303 -8.547 1.00 0.00 C ATOM 149 NE1 TRP A 13 -2.635 7.451 -6.750 1.00 0.00 N ATOM 150 CE2 TRP A 13 -2.617 7.445 -8.120 1.00 0.00 C ATOM 151 CE3 TRP A 13 -3.449 6.064 -9.918 1.00 0.00 C ATOM 152 CZ2 TRP A 13 -2.044 8.344 -9.015 1.00 0.00 C ATOM 153 CZ3 TRP A 13 -2.879 6.957 -10.805 1.00 0.00 C ATOM 154 CH2 TRP A 13 -2.183 8.085 -10.352 1.00 0.00 C ATOM 0 H TRP A 13 -6.644 5.853 -6.583 1.00 0.00 H new ATOM 0 HA TRP A 13 -5.810 4.471 -9.066 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -4.689 4.045 -6.283 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -3.995 3.553 -7.815 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -3.498 6.100 -5.271 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -2.205 8.159 -6.155 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -3.983 5.197 -10.278 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -1.509 9.215 -8.667 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -2.972 6.782 -11.867 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -1.748 8.763 -11.071 1.00 0.00 H new ATOM 165 N LYS A 14 -7.705 2.888 -8.504 1.00 0.00 N ATOM 166 CA LYS A 14 -8.592 1.755 -8.268 1.00 0.00 C ATOM 167 C LYS A 14 -7.946 0.453 -8.732 1.00 0.00 C ATOM 168 O LYS A 14 -7.100 0.453 -9.626 1.00 0.00 O ATOM 169 CB LYS A 14 -9.923 1.963 -8.993 1.00 0.00 C ATOM 170 CG LYS A 14 -10.551 3.321 -8.734 1.00 0.00 C ATOM 171 CD LYS A 14 -11.476 3.734 -9.867 1.00 0.00 C ATOM 172 CE LYS A 14 -12.810 3.008 -9.789 1.00 0.00 C ATOM 173 NZ LYS A 14 -13.650 3.262 -10.992 1.00 0.00 N ATOM 0 H LYS A 14 -7.846 3.354 -9.401 1.00 0.00 H new ATOM 0 HA LYS A 14 -8.776 1.687 -7.196 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -9.766 1.843 -10.065 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -10.621 1.185 -8.684 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -11.110 3.292 -7.799 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -9.767 4.068 -8.613 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -11.643 4.810 -9.828 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -10.999 3.520 -10.824 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -12.635 1.937 -9.687 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -13.347 3.329 -8.897 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -14.551 2.750 -10.901 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -13.838 4.281 -11.075 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -13.149 2.932 -11.841 1.00 0.00 H new ATOM 187 N CYS A 15 -8.351 -0.654 -8.119 1.00 0.00 N ATOM 188 CA CYS A 15 -7.813 -1.963 -8.470 1.00 0.00 C ATOM 189 C CYS A 15 -8.542 -2.545 -9.678 1.00 0.00 C ATOM 190 O CYS A 15 -9.461 -1.928 -10.218 1.00 0.00 O ATOM 191 CB CYS A 15 -7.927 -2.920 -7.282 1.00 0.00 C ATOM 192 SG CYS A 15 -6.636 -4.204 -7.235 1.00 0.00 S ATOM 0 H CYS A 15 -9.050 -0.671 -7.377 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.761 -1.838 -8.728 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -7.884 -2.343 -6.359 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -8.904 -3.403 -7.311 1.00 0.00 H new ATOM 197 N ARG A 16 -8.126 -3.736 -10.095 1.00 0.00 N ATOM 198 CA ARG A 16 -8.739 -4.401 -11.239 1.00 0.00 C ATOM 199 C ARG A 16 -9.702 -5.493 -10.781 1.00 0.00 C ATOM 200 O ARG A 16 -10.862 -5.522 -11.192 1.00 0.00 O ATOM 201 CB ARG A 16 -7.662 -5.003 -12.143 1.00 0.00 C ATOM 202 CG ARG A 16 -6.802 -6.050 -11.453 1.00 0.00 C ATOM 203 CD ARG A 16 -5.477 -6.246 -12.173 1.00 0.00 C ATOM 204 NE ARG A 16 -5.622 -7.069 -13.371 1.00 0.00 N ATOM 205 CZ ARG A 16 -4.726 -7.104 -14.351 1.00 0.00 C ATOM 206 NH1 ARG A 16 -3.626 -6.368 -14.274 1.00 0.00 N ATOM 207 NH2 ARG A 16 -4.929 -7.878 -15.409 1.00 0.00 N ATOM 0 H ARG A 16 -7.368 -4.260 -9.658 1.00 0.00 H new ATOM 0 HA ARG A 16 -9.302 -3.656 -11.802 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -8.140 -5.454 -13.013 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -7.020 -4.203 -12.511 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -6.616 -5.748 -10.422 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -7.340 -6.997 -11.415 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -5.067 -5.274 -12.448 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -4.762 -6.714 -11.496 1.00 0.00 H new ATOM 0 HE ARG A 16 -6.457 -7.648 -13.460 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -3.466 -5.773 -13.461 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -2.939 -6.397 -15.028 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -5.774 -8.447 -15.470 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -4.241 -7.904 -16.161 1.00 0.00 H new ATOM 221 N GLU A 17 -9.212 -6.388 -9.930 1.00 0.00 N ATOM 222 CA GLU A 17 -10.030 -7.482 -9.418 1.00 0.00 C ATOM 223 C GLU A 17 -11.040 -6.973 -8.394 1.00 0.00 C ATOM 224 O GLU A 17 -12.236 -6.885 -8.675 1.00 0.00 O ATOM 225 CB GLU A 17 -9.145 -8.558 -8.786 1.00 0.00 C ATOM 226 CG GLU A 17 -8.532 -9.513 -9.797 1.00 0.00 C ATOM 227 CD GLU A 17 -9.522 -10.548 -10.295 1.00 0.00 C ATOM 228 OE1 GLU A 17 -10.160 -11.213 -9.452 1.00 0.00 O ATOM 229 OE2 GLU A 17 -9.659 -10.693 -11.528 1.00 0.00 O ATOM 0 H GLU A 17 -8.254 -6.378 -9.580 1.00 0.00 H new ATOM 0 HA GLU A 17 -10.575 -7.916 -10.256 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -8.346 -8.075 -8.224 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -9.737 -9.130 -8.071 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -8.150 -8.943 -10.644 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -7.680 -10.019 -9.343 1.00 0.00 H new ATOM 236 N CYS A 18 -10.551 -6.640 -7.204 1.00 0.00 N ATOM 237 CA CYS A 18 -11.409 -6.140 -6.136 1.00 0.00 C ATOM 238 C CYS A 18 -11.904 -4.732 -6.450 1.00 0.00 C ATOM 239 O CYS A 18 -12.797 -4.212 -5.780 1.00 0.00 O ATOM 240 CB CYS A 18 -10.655 -6.143 -4.805 1.00 0.00 C ATOM 241 SG CYS A 18 -9.416 -4.817 -4.649 1.00 0.00 S ATOM 0 H CYS A 18 -9.564 -6.707 -6.955 1.00 0.00 H new ATOM 0 HA CYS A 18 -12.273 -6.800 -6.058 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -11.375 -6.050 -3.992 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -10.158 -7.106 -4.683 1.00 0.00 H new ATOM 246 N ASP A 19 -11.319 -4.119 -7.474 1.00 0.00 N ATOM 247 CA ASP A 19 -11.701 -2.771 -7.878 1.00 0.00 C ATOM 248 C ASP A 19 -11.803 -1.849 -6.667 1.00 0.00 C ATOM 249 O ASP A 19 -12.773 -1.107 -6.520 1.00 0.00 O ATOM 250 CB ASP A 19 -13.034 -2.799 -8.627 1.00 0.00 C ATOM 251 CG ASP A 19 -14.179 -3.271 -7.753 1.00 0.00 C ATOM 252 OD1 ASP A 19 -14.349 -4.500 -7.610 1.00 0.00 O ATOM 253 OD2 ASP A 19 -14.906 -2.412 -7.212 1.00 0.00 O ATOM 0 H ASP A 19 -10.579 -4.535 -8.039 1.00 0.00 H new ATOM 0 HA ASP A 19 -10.928 -2.384 -8.542 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -13.256 -1.801 -9.004 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -12.947 -3.455 -9.493 1.00 0.00 H new ATOM 258 N MET A 20 -10.795 -1.903 -5.803 1.00 0.00 N ATOM 259 CA MET A 20 -10.771 -1.072 -4.604 1.00 0.00 C ATOM 260 C MET A 20 -10.007 0.224 -4.856 1.00 0.00 C ATOM 261 O MET A 20 -9.001 0.235 -5.567 1.00 0.00 O ATOM 262 CB MET A 20 -10.134 -1.835 -3.441 1.00 0.00 C ATOM 263 CG MET A 20 -9.842 -0.963 -2.230 1.00 0.00 C ATOM 264 SD MET A 20 -11.240 -0.857 -1.097 1.00 0.00 S ATOM 265 CE MET A 20 -10.656 -1.875 0.257 1.00 0.00 C ATOM 0 H MET A 20 -9.984 -2.513 -5.910 1.00 0.00 H new ATOM 0 HA MET A 20 -11.800 -0.822 -4.345 1.00 0.00 H new ATOM 0 HB2 MET A 20 -10.798 -2.647 -3.143 1.00 0.00 H new ATOM 0 HB3 MET A 20 -9.205 -2.292 -3.782 1.00 0.00 H new ATOM 0 HG2 MET A 20 -8.978 -1.363 -1.699 1.00 0.00 H new ATOM 0 HG3 MET A 20 -9.574 0.039 -2.565 1.00 0.00 H new ATOM 0 HE1 MET A 20 -11.413 -1.908 1.040 1.00 0.00 H new ATOM 0 HE2 MET A 20 -10.463 -2.885 -0.104 1.00 0.00 H new ATOM 0 HE3 MET A 20 -9.736 -1.452 0.660 1.00 0.00 H new ATOM 275 N CYS A 21 -10.491 1.314 -4.271 1.00 0.00 N ATOM 276 CA CYS A 21 -9.854 2.616 -4.433 1.00 0.00 C ATOM 277 C CYS A 21 -8.733 2.804 -3.415 1.00 0.00 C ATOM 278 O CYS A 21 -8.864 2.415 -2.254 1.00 0.00 O ATOM 279 CB CYS A 21 -10.886 3.735 -4.286 1.00 0.00 C ATOM 280 SG CYS A 21 -12.421 3.447 -5.197 1.00 0.00 S ATOM 0 H CYS A 21 -11.322 1.322 -3.680 1.00 0.00 H new ATOM 0 HA CYS A 21 -9.423 2.659 -5.433 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -11.121 3.861 -3.229 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -10.443 4.670 -4.628 1.00 0.00 H new ATOM 0 HG CYS A 21 -13.231 4.446 -5.009 1.00 0.00 H new ATOM 286 N PHE A 22 -7.632 3.402 -3.858 1.00 0.00 N ATOM 287 CA PHE A 22 -6.488 3.639 -2.987 1.00 0.00 C ATOM 288 C PHE A 22 -5.931 5.045 -3.191 1.00 0.00 C ATOM 289 O PHE A 22 -5.709 5.478 -4.321 1.00 0.00 O ATOM 290 CB PHE A 22 -5.394 2.602 -3.252 1.00 0.00 C ATOM 291 CG PHE A 22 -5.789 1.204 -2.870 1.00 0.00 C ATOM 292 CD1 PHE A 22 -6.451 0.386 -3.771 1.00 0.00 C ATOM 293 CD2 PHE A 22 -5.498 0.708 -1.609 1.00 0.00 C ATOM 294 CE1 PHE A 22 -6.815 -0.901 -3.423 1.00 0.00 C ATOM 295 CE2 PHE A 22 -5.859 -0.579 -1.256 1.00 0.00 C ATOM 296 CZ PHE A 22 -6.519 -1.384 -2.163 1.00 0.00 C ATOM 0 H PHE A 22 -7.508 3.731 -4.815 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.824 3.546 -1.954 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.135 2.621 -4.311 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.497 2.882 -2.699 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -6.685 0.759 -4.757 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.984 1.334 -0.894 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -7.330 -1.528 -4.135 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -5.625 -0.955 -0.271 1.00 0.00 H new ATOM 0 HZ PHE A 22 -6.803 -2.389 -1.888 1.00 0.00 H new ATOM 306 N SER A 23 -5.709 5.753 -2.087 1.00 0.00 N ATOM 307 CA SER A 23 -5.183 7.111 -2.144 1.00 0.00 C ATOM 308 C SER A 23 -3.660 7.101 -2.240 1.00 0.00 C ATOM 309 O SER A 23 -2.986 7.957 -1.668 1.00 0.00 O ATOM 310 CB SER A 23 -5.621 7.903 -0.910 1.00 0.00 C ATOM 311 OG SER A 23 -7.031 7.880 -0.765 1.00 0.00 O ATOM 0 H SER A 23 -5.885 5.408 -1.143 1.00 0.00 H new ATOM 0 HA SER A 23 -5.583 7.591 -3.037 1.00 0.00 H new ATOM 0 HB2 SER A 23 -5.153 7.483 -0.019 1.00 0.00 H new ATOM 0 HB3 SER A 23 -5.277 8.934 -0.994 1.00 0.00 H new ATOM 0 HG SER A 23 -7.286 8.391 0.031 1.00 0.00 H new ATOM 317 N GLN A 24 -3.126 6.125 -2.968 1.00 0.00 N ATOM 318 CA GLN A 24 -1.683 6.002 -3.139 1.00 0.00 C ATOM 319 C GLN A 24 -1.350 5.041 -4.276 1.00 0.00 C ATOM 320 O GLN A 24 -1.489 3.827 -4.136 1.00 0.00 O ATOM 321 CB GLN A 24 -1.034 5.519 -1.841 1.00 0.00 C ATOM 322 CG GLN A 24 -0.627 6.647 -0.907 1.00 0.00 C ATOM 323 CD GLN A 24 0.551 6.280 -0.027 1.00 0.00 C ATOM 324 OE1 GLN A 24 0.465 5.370 0.797 1.00 0.00 O ATOM 325 NE2 GLN A 24 1.661 6.989 -0.197 1.00 0.00 N ATOM 0 H GLN A 24 -3.671 5.409 -3.448 1.00 0.00 H new ATOM 0 HA GLN A 24 -1.287 6.986 -3.391 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -1.729 4.860 -1.320 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -0.153 4.925 -2.084 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -0.374 7.528 -1.497 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -1.475 6.917 -0.278 1.00 0.00 H new ATOM 0 HE21 GLN A 24 1.688 7.735 -0.892 1.00 0.00 H new ATOM 0 HE22 GLN A 24 2.486 6.788 0.368 1.00 0.00 H new ATOM 334 N ALA A 25 -0.910 5.595 -5.401 1.00 0.00 N ATOM 335 CA ALA A 25 -0.555 4.787 -6.562 1.00 0.00 C ATOM 336 C ALA A 25 0.298 3.590 -6.157 1.00 0.00 C ATOM 337 O ALA A 25 -0.022 2.448 -6.488 1.00 0.00 O ATOM 338 CB ALA A 25 0.177 5.636 -7.591 1.00 0.00 C ATOM 0 H ALA A 25 -0.791 6.599 -5.533 1.00 0.00 H new ATOM 0 HA ALA A 25 -1.476 4.410 -7.007 1.00 0.00 H new ATOM 0 HB1 ALA A 25 0.436 5.021 -8.452 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -0.467 6.455 -7.911 1.00 0.00 H new ATOM 0 HB3 ALA A 25 1.087 6.041 -7.148 1.00 0.00 H new ATOM 344 N SER A 26 1.385 3.858 -5.441 1.00 0.00 N ATOM 345 CA SER A 26 2.286 2.803 -4.995 1.00 0.00 C ATOM 346 C SER A 26 1.546 1.783 -4.135 1.00 0.00 C ATOM 347 O SER A 26 1.731 0.575 -4.287 1.00 0.00 O ATOM 348 CB SER A 26 3.454 3.399 -4.207 1.00 0.00 C ATOM 349 OG SER A 26 2.991 4.131 -3.085 1.00 0.00 O ATOM 0 H SER A 26 1.663 4.798 -5.157 1.00 0.00 H new ATOM 0 HA SER A 26 2.674 2.295 -5.878 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.118 2.601 -3.876 1.00 0.00 H new ATOM 0 HB3 SER A 26 4.039 4.052 -4.855 1.00 0.00 H new ATOM 0 HG SER A 26 3.756 4.500 -2.597 1.00 0.00 H new ATOM 355 N SER A 27 0.707 2.278 -3.231 1.00 0.00 N ATOM 356 CA SER A 27 -0.059 1.412 -2.343 1.00 0.00 C ATOM 357 C SER A 27 -0.869 0.395 -3.143 1.00 0.00 C ATOM 358 O SER A 27 -0.941 -0.781 -2.782 1.00 0.00 O ATOM 359 CB SER A 27 -0.993 2.245 -1.464 1.00 0.00 C ATOM 360 OG SER A 27 -1.421 1.507 -0.332 1.00 0.00 O ATOM 0 H SER A 27 0.540 3.275 -3.094 1.00 0.00 H new ATOM 0 HA SER A 27 0.643 0.873 -1.706 1.00 0.00 H new ATOM 0 HB2 SER A 27 -0.480 3.150 -1.139 1.00 0.00 H new ATOM 0 HB3 SER A 27 -1.859 2.560 -2.045 1.00 0.00 H new ATOM 0 HG SER A 27 -2.016 2.062 0.215 1.00 0.00 H new ATOM 366 N LEU A 28 -1.476 0.855 -4.230 1.00 0.00 N ATOM 367 CA LEU A 28 -2.281 -0.013 -5.082 1.00 0.00 C ATOM 368 C LEU A 28 -1.404 -1.024 -5.814 1.00 0.00 C ATOM 369 O LEU A 28 -1.712 -2.215 -5.854 1.00 0.00 O ATOM 370 CB LEU A 28 -3.070 0.820 -6.094 1.00 0.00 C ATOM 371 CG LEU A 28 -3.832 0.035 -7.162 1.00 0.00 C ATOM 372 CD1 LEU A 28 -4.989 -0.730 -6.539 1.00 0.00 C ATOM 373 CD2 LEU A 28 -4.334 0.969 -8.253 1.00 0.00 C ATOM 0 H LEU A 28 -1.426 1.825 -4.543 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.979 -0.557 -4.446 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.783 1.438 -5.548 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.378 1.498 -6.594 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.149 -0.685 -7.613 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -5.519 -1.283 -7.315 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.605 -1.428 -5.795 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.673 -0.029 -6.061 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.874 0.393 -9.005 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.001 1.712 -7.817 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.487 1.471 -8.720 1.00 0.00 H new ATOM 385 N ARG A 29 -0.308 -0.541 -6.390 1.00 0.00 N ATOM 386 CA ARG A 29 0.615 -1.402 -7.119 1.00 0.00 C ATOM 387 C ARG A 29 1.040 -2.591 -6.263 1.00 0.00 C ATOM 388 O ARG A 29 1.009 -3.737 -6.714 1.00 0.00 O ATOM 389 CB ARG A 29 1.848 -0.609 -7.557 1.00 0.00 C ATOM 390 CG ARG A 29 1.683 0.081 -8.901 1.00 0.00 C ATOM 391 CD ARG A 29 2.504 1.358 -8.977 1.00 0.00 C ATOM 392 NE ARG A 29 3.909 1.090 -9.267 1.00 0.00 N ATOM 393 CZ ARG A 29 4.374 0.841 -10.487 1.00 0.00 C ATOM 394 NH1 ARG A 29 3.548 0.829 -11.524 1.00 0.00 N ATOM 395 NH2 ARG A 29 5.667 0.606 -10.670 1.00 0.00 N ATOM 0 H ARG A 29 -0.038 0.442 -6.366 1.00 0.00 H new ATOM 0 HA ARG A 29 0.100 -1.778 -8.003 1.00 0.00 H new ATOM 0 HB2 ARG A 29 2.076 0.140 -6.799 1.00 0.00 H new ATOM 0 HB3 ARG A 29 2.704 -1.282 -7.607 1.00 0.00 H new ATOM 0 HG2 ARG A 29 1.988 -0.597 -9.699 1.00 0.00 H new ATOM 0 HG3 ARG A 29 0.631 0.314 -9.065 1.00 0.00 H new ATOM 0 HD2 ARG A 29 2.092 2.008 -9.749 1.00 0.00 H new ATOM 0 HD3 ARG A 29 2.425 1.896 -8.032 1.00 0.00 H new ATOM 0 HE ARG A 29 4.571 1.094 -8.491 1.00 0.00 H new ATOM 0 HH11 ARG A 29 2.554 1.011 -11.386 1.00 0.00 H new ATOM 0 HH12 ARG A 29 3.907 0.638 -12.460 1.00 0.00 H new ATOM 0 HH21 ARG A 29 6.305 0.616 -9.874 1.00 0.00 H new ATOM 0 HH22 ARG A 29 6.023 0.415 -11.607 1.00 0.00 H new ATOM 409 N LEU A 30 1.438 -2.312 -5.027 1.00 0.00 N ATOM 410 CA LEU A 30 1.870 -3.359 -4.107 1.00 0.00 C ATOM 411 C LEU A 30 0.696 -4.242 -3.698 1.00 0.00 C ATOM 412 O LEU A 30 0.789 -5.470 -3.729 1.00 0.00 O ATOM 413 CB LEU A 30 2.515 -2.740 -2.866 1.00 0.00 C ATOM 414 CG LEU A 30 3.850 -2.027 -3.087 1.00 0.00 C ATOM 415 CD1 LEU A 30 4.275 -1.288 -1.828 1.00 0.00 C ATOM 416 CD2 LEU A 30 4.921 -3.021 -3.511 1.00 0.00 C ATOM 0 H LEU A 30 1.471 -1.370 -4.638 1.00 0.00 H new ATOM 0 HA LEU A 30 2.605 -3.979 -4.620 1.00 0.00 H new ATOM 0 HB2 LEU A 30 1.813 -2.027 -2.434 1.00 0.00 H new ATOM 0 HB3 LEU A 30 2.665 -3.528 -2.128 1.00 0.00 H new ATOM 0 HG LEU A 30 3.723 -1.297 -3.886 1.00 0.00 H new ATOM 0 HD11 LEU A 30 5.227 -0.787 -2.004 1.00 0.00 H new ATOM 0 HD12 LEU A 30 3.518 -0.548 -1.567 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.385 -1.998 -1.009 1.00 0.00 H new ATOM 0 HD21 LEU A 30 5.864 -2.496 -3.664 1.00 0.00 H new ATOM 0 HD22 LEU A 30 5.047 -3.774 -2.733 1.00 0.00 H new ATOM 0 HD23 LEU A 30 4.621 -3.505 -4.440 1.00 0.00 H new ATOM 428 N HIS A 31 -0.408 -3.610 -3.315 1.00 0.00 N ATOM 429 CA HIS A 31 -1.602 -4.339 -2.902 1.00 0.00 C ATOM 430 C HIS A 31 -1.919 -5.464 -3.883 1.00 0.00 C ATOM 431 O HIS A 31 -2.097 -6.614 -3.485 1.00 0.00 O ATOM 432 CB HIS A 31 -2.795 -3.388 -2.796 1.00 0.00 C ATOM 433 CG HIS A 31 -4.117 -4.058 -3.014 1.00 0.00 C ATOM 434 ND1 HIS A 31 -4.824 -4.674 -2.002 1.00 0.00 N ATOM 435 CD2 HIS A 31 -4.860 -4.206 -4.135 1.00 0.00 C ATOM 436 CE1 HIS A 31 -5.945 -5.173 -2.493 1.00 0.00 C ATOM 437 NE2 HIS A 31 -5.991 -4.902 -3.785 1.00 0.00 N ATOM 0 H HIS A 31 -0.501 -2.595 -3.282 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.409 -4.778 -1.923 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.791 -2.922 -1.811 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.677 -2.588 -3.527 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -4.528 -4.735 -1.028 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -4.610 -3.844 -5.121 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -6.696 -5.711 -1.933 1.00 0.00 H new ATOM 445 N GLN A 32 -1.987 -5.122 -5.166 1.00 0.00 N ATOM 446 CA GLN A 32 -2.284 -6.103 -6.202 1.00 0.00 C ATOM 447 C GLN A 32 -1.537 -7.408 -5.946 1.00 0.00 C ATOM 448 O GLN A 32 -1.995 -8.482 -6.334 1.00 0.00 O ATOM 449 CB GLN A 32 -1.911 -5.550 -7.579 1.00 0.00 C ATOM 450 CG GLN A 32 -2.890 -4.513 -8.104 1.00 0.00 C ATOM 451 CD GLN A 32 -2.458 -3.921 -9.431 1.00 0.00 C ATOM 452 OE1 GLN A 32 -2.552 -4.569 -10.473 1.00 0.00 O ATOM 453 NE2 GLN A 32 -1.981 -2.682 -9.398 1.00 0.00 N ATOM 0 H GLN A 32 -1.840 -4.174 -5.512 1.00 0.00 H new ATOM 0 HA GLN A 32 -3.354 -6.307 -6.178 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.917 -5.105 -7.526 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.853 -6.375 -8.289 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -3.872 -4.971 -8.218 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.994 -3.713 -7.371 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.921 -2.182 -8.511 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.675 -2.230 -10.260 1.00 0.00 H new ATOM 462 N ASN A 33 -0.385 -7.306 -5.291 1.00 0.00 N ATOM 463 CA ASN A 33 0.426 -8.479 -4.984 1.00 0.00 C ATOM 464 C ASN A 33 -0.429 -9.587 -4.374 1.00 0.00 C ATOM 465 O ASN A 33 -0.295 -10.757 -4.732 1.00 0.00 O ATOM 466 CB ASN A 33 1.557 -8.106 -4.024 1.00 0.00 C ATOM 467 CG ASN A 33 2.541 -7.131 -4.642 1.00 0.00 C ATOM 468 OD1 ASN A 33 2.447 -6.803 -5.825 1.00 0.00 O ATOM 469 ND2 ASN A 33 3.492 -6.664 -3.842 1.00 0.00 N ATOM 0 H ASN A 33 0.008 -6.424 -4.963 1.00 0.00 H new ATOM 0 HA ASN A 33 0.856 -8.847 -5.916 1.00 0.00 H new ATOM 0 HB2 ASN A 33 1.133 -7.667 -3.121 1.00 0.00 H new ATOM 0 HB3 ASN A 33 2.086 -9.010 -3.721 1.00 0.00 H new ATOM 0 HD21 ASN A 33 4.183 -6.006 -4.202 1.00 0.00 H new ATOM 0 HD22 ASN A 33 3.531 -6.964 -2.868 1.00 0.00 H new ATOM 476 N VAL A 34 -1.308 -9.208 -3.451 1.00 0.00 N ATOM 477 CA VAL A 34 -2.185 -10.168 -2.793 1.00 0.00 C ATOM 478 C VAL A 34 -3.010 -10.947 -3.811 1.00 0.00 C ATOM 479 O VAL A 34 -3.275 -12.136 -3.632 1.00 0.00 O ATOM 480 CB VAL A 34 -3.137 -9.471 -1.803 1.00 0.00 C ATOM 481 CG1 VAL A 34 -2.348 -8.748 -0.722 1.00 0.00 C ATOM 482 CG2 VAL A 34 -4.057 -8.508 -2.537 1.00 0.00 C ATOM 0 H VAL A 34 -1.431 -8.244 -3.143 1.00 0.00 H new ATOM 0 HA VAL A 34 -1.544 -10.858 -2.245 1.00 0.00 H new ATOM 0 HB VAL A 34 -3.753 -10.231 -1.322 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -3.038 -8.262 -0.032 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -1.735 -9.466 -0.177 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -1.705 -7.997 -1.181 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -4.723 -8.025 -1.822 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -3.460 -7.751 -3.046 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -4.649 -9.057 -3.270 1.00 0.00 H new ATOM 492 N HIS A 35 -3.414 -10.269 -4.881 1.00 0.00 N ATOM 493 CA HIS A 35 -4.209 -10.898 -5.929 1.00 0.00 C ATOM 494 C HIS A 35 -3.387 -11.938 -6.684 1.00 0.00 C ATOM 495 O HIS A 35 -3.846 -13.057 -6.916 1.00 0.00 O ATOM 496 CB HIS A 35 -4.734 -9.842 -6.903 1.00 0.00 C ATOM 497 CG HIS A 35 -5.830 -8.994 -6.333 1.00 0.00 C ATOM 498 ND1 HIS A 35 -6.856 -9.505 -5.567 1.00 0.00 N ATOM 499 CD2 HIS A 35 -6.054 -7.662 -6.421 1.00 0.00 C ATOM 500 CE1 HIS A 35 -7.665 -8.524 -5.209 1.00 0.00 C ATOM 501 NE2 HIS A 35 -7.201 -7.395 -5.714 1.00 0.00 N ATOM 0 H HIS A 35 -3.204 -9.284 -5.045 1.00 0.00 H new ATOM 0 HA HIS A 35 -5.054 -11.400 -5.458 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -3.909 -9.198 -7.208 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -5.100 -10.338 -7.802 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -6.972 -10.487 -5.316 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -5.445 -6.943 -6.949 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -8.555 -8.627 -4.606 1.00 0.00 H new ATOM 509 N VAL A 36 -2.171 -11.562 -7.065 1.00 0.00 N ATOM 510 CA VAL A 36 -1.285 -12.462 -7.793 1.00 0.00 C ATOM 511 C VAL A 36 -0.400 -13.254 -6.837 1.00 0.00 C ATOM 512 O VAL A 36 0.706 -13.662 -7.191 1.00 0.00 O ATOM 513 CB VAL A 36 -0.391 -11.692 -8.783 1.00 0.00 C ATOM 514 CG1 VAL A 36 0.832 -11.131 -8.074 1.00 0.00 C ATOM 515 CG2 VAL A 36 0.018 -12.590 -9.941 1.00 0.00 C ATOM 0 H VAL A 36 -1.776 -10.639 -6.881 1.00 0.00 H new ATOM 0 HA VAL A 36 -1.921 -13.150 -8.350 1.00 0.00 H new ATOM 0 HB VAL A 36 -0.962 -10.856 -9.186 1.00 0.00 H new ATOM 0 HG11 VAL A 36 1.451 -10.590 -8.790 1.00 0.00 H new ATOM 0 HG12 VAL A 36 0.514 -10.452 -7.283 1.00 0.00 H new ATOM 0 HG13 VAL A 36 1.408 -11.948 -7.640 1.00 0.00 H new ATOM 0 HG21 VAL A 36 0.649 -12.030 -10.631 1.00 0.00 H new ATOM 0 HG22 VAL A 36 0.571 -13.448 -9.558 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -0.873 -12.937 -10.465 1.00 0.00 H new ATOM 525 N GLY A 37 -0.894 -13.468 -5.621 1.00 0.00 N ATOM 526 CA GLY A 37 -0.135 -14.211 -4.632 1.00 0.00 C ATOM 527 C GLY A 37 -1.017 -15.078 -3.755 1.00 0.00 C ATOM 528 O GLY A 37 -2.011 -14.605 -3.205 1.00 0.00 O ATOM 0 H GLY A 37 -1.806 -13.140 -5.303 1.00 0.00 H new ATOM 0 HA2 GLY A 37 0.598 -14.839 -5.138 1.00 0.00 H new ATOM 0 HA3 GLY A 37 0.421 -13.513 -4.006 1.00 0.00 H new ATOM 532 N GLU A 38 -0.654 -16.350 -3.627 1.00 0.00 N ATOM 533 CA GLU A 38 -1.422 -17.284 -2.812 1.00 0.00 C ATOM 534 C GLU A 38 -0.630 -18.564 -2.560 1.00 0.00 C ATOM 535 O GLU A 38 -0.176 -19.222 -3.497 1.00 0.00 O ATOM 536 CB GLU A 38 -2.749 -17.619 -3.496 1.00 0.00 C ATOM 537 CG GLU A 38 -3.810 -18.144 -2.542 1.00 0.00 C ATOM 538 CD GLU A 38 -5.213 -18.011 -3.100 1.00 0.00 C ATOM 539 OE1 GLU A 38 -5.732 -16.875 -3.139 1.00 0.00 O ATOM 540 OE2 GLU A 38 -5.793 -19.043 -3.498 1.00 0.00 O ATOM 0 H GLU A 38 0.166 -16.757 -4.077 1.00 0.00 H new ATOM 0 HA GLU A 38 -1.625 -16.808 -1.853 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -3.128 -16.725 -3.992 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -2.570 -18.363 -4.272 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -3.608 -19.192 -2.322 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -3.745 -17.602 -1.599 1.00 0.00 H new ATOM 547 N LYS A 39 -0.468 -18.912 -1.288 1.00 0.00 N ATOM 548 CA LYS A 39 0.268 -20.113 -0.910 1.00 0.00 C ATOM 549 C LYS A 39 -0.310 -20.727 0.361 1.00 0.00 C ATOM 550 O LYS A 39 -0.748 -20.026 1.274 1.00 0.00 O ATOM 551 CB LYS A 39 1.748 -19.785 -0.704 1.00 0.00 C ATOM 552 CG LYS A 39 2.012 -18.891 0.496 1.00 0.00 C ATOM 553 CD LYS A 39 3.457 -18.425 0.536 1.00 0.00 C ATOM 554 CE LYS A 39 4.361 -19.464 1.182 1.00 0.00 C ATOM 555 NZ LYS A 39 4.079 -19.616 2.637 1.00 0.00 N ATOM 0 H LYS A 39 -0.837 -18.379 -0.501 1.00 0.00 H new ATOM 0 HA LYS A 39 0.172 -20.838 -1.718 1.00 0.00 H new ATOM 0 HB2 LYS A 39 2.304 -20.715 -0.583 1.00 0.00 H new ATOM 0 HB3 LYS A 39 2.132 -19.298 -1.601 1.00 0.00 H new ATOM 0 HG2 LYS A 39 1.350 -18.026 0.459 1.00 0.00 H new ATOM 0 HG3 LYS A 39 1.778 -19.432 1.413 1.00 0.00 H new ATOM 0 HD2 LYS A 39 3.802 -18.221 -0.477 1.00 0.00 H new ATOM 0 HD3 LYS A 39 3.523 -17.489 1.090 1.00 0.00 H new ATOM 0 HE2 LYS A 39 4.225 -20.424 0.683 1.00 0.00 H new ATOM 0 HE3 LYS A 39 5.403 -19.176 1.042 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 4.848 -19.183 3.187 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 3.181 -19.145 2.868 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 4.010 -20.626 2.874 1.00 0.00 H new ATOM 569 N PRO A 40 -0.311 -22.066 0.425 1.00 0.00 N ATOM 570 CA PRO A 40 -0.829 -22.804 1.581 1.00 0.00 C ATOM 571 C PRO A 40 0.056 -22.648 2.812 1.00 0.00 C ATOM 572 O PRO A 40 0.980 -21.835 2.826 1.00 0.00 O ATOM 573 CB PRO A 40 -0.830 -24.258 1.102 1.00 0.00 C ATOM 574 CG PRO A 40 0.219 -24.310 0.045 1.00 0.00 C ATOM 575 CD PRO A 40 0.195 -22.965 -0.627 1.00 0.00 C ATOM 0 HA PRO A 40 -1.810 -22.442 1.890 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -0.604 -24.944 1.918 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -1.805 -24.544 0.707 1.00 0.00 H new ATOM 0 HG2 PRO A 40 1.199 -24.513 0.477 1.00 0.00 H new ATOM 0 HG3 PRO A 40 0.014 -25.107 -0.670 1.00 0.00 H new ATOM 0 HD2 PRO A 40 1.187 -22.668 -0.966 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -0.455 -22.965 -1.502 1.00 0.00 H new ATOM 583 N SER A 41 -0.232 -23.434 3.845 1.00 0.00 N ATOM 584 CA SER A 41 0.536 -23.380 5.084 1.00 0.00 C ATOM 585 C SER A 41 1.423 -24.614 5.226 1.00 0.00 C ATOM 586 O SER A 41 0.963 -25.744 5.074 1.00 0.00 O ATOM 587 CB SER A 41 -0.402 -23.271 6.287 1.00 0.00 C ATOM 588 OG SER A 41 -0.851 -21.939 6.464 1.00 0.00 O ATOM 0 H SER A 41 -0.991 -24.115 3.849 1.00 0.00 H new ATOM 0 HA SER A 41 1.174 -22.497 5.049 1.00 0.00 H new ATOM 0 HB2 SER A 41 -1.258 -23.931 6.146 1.00 0.00 H new ATOM 0 HB3 SER A 41 0.114 -23.607 7.186 1.00 0.00 H new ATOM 0 HG SER A 41 -1.450 -21.896 7.238 1.00 0.00 H new ATOM 594 N GLY A 42 2.700 -24.386 5.520 1.00 0.00 N ATOM 595 CA GLY A 42 3.632 -25.487 5.678 1.00 0.00 C ATOM 596 C GLY A 42 4.929 -25.261 4.926 1.00 0.00 C ATOM 597 O GLY A 42 6.012 -25.227 5.511 1.00 0.00 O ATOM 0 H GLY A 42 3.105 -23.459 5.651 1.00 0.00 H new ATOM 0 HA2 GLY A 42 3.849 -25.626 6.737 1.00 0.00 H new ATOM 0 HA3 GLY A 42 3.166 -26.407 5.325 1.00 0.00 H new ATOM 601 N PRO A 43 4.828 -25.104 3.598 1.00 0.00 N ATOM 602 CA PRO A 43 5.993 -24.879 2.737 1.00 0.00 C ATOM 603 C PRO A 43 6.615 -23.503 2.951 1.00 0.00 C ATOM 604 O PRO A 43 7.572 -23.132 2.273 1.00 0.00 O ATOM 605 CB PRO A 43 5.415 -24.990 1.324 1.00 0.00 C ATOM 606 CG PRO A 43 3.975 -24.640 1.474 1.00 0.00 C ATOM 607 CD PRO A 43 3.569 -25.133 2.835 1.00 0.00 C ATOM 0 HA PRO A 43 6.795 -25.588 2.942 1.00 0.00 H new ATOM 0 HB2 PRO A 43 5.918 -24.310 0.636 1.00 0.00 H new ATOM 0 HB3 PRO A 43 5.538 -25.997 0.924 1.00 0.00 H new ATOM 0 HG2 PRO A 43 3.824 -23.564 1.388 1.00 0.00 H new ATOM 0 HG3 PRO A 43 3.376 -25.110 0.694 1.00 0.00 H new ATOM 0 HD2 PRO A 43 2.811 -24.492 3.285 1.00 0.00 H new ATOM 0 HD3 PRO A 43 3.150 -26.138 2.790 1.00 0.00 H new ATOM 615 N SER A 44 6.065 -22.751 3.899 1.00 0.00 N ATOM 616 CA SER A 44 6.564 -21.415 4.201 1.00 0.00 C ATOM 617 C SER A 44 8.078 -21.348 4.026 1.00 0.00 C ATOM 618 O SER A 44 8.823 -22.076 4.682 1.00 0.00 O ATOM 619 CB SER A 44 6.187 -21.016 5.629 1.00 0.00 C ATOM 620 OG SER A 44 4.829 -20.618 5.705 1.00 0.00 O ATOM 0 H SER A 44 5.273 -23.045 4.471 1.00 0.00 H new ATOM 0 HA SER A 44 6.103 -20.716 3.503 1.00 0.00 H new ATOM 0 HB2 SER A 44 6.362 -21.855 6.303 1.00 0.00 H new ATOM 0 HB3 SER A 44 6.828 -20.200 5.963 1.00 0.00 H new ATOM 0 HG SER A 44 4.612 -20.370 6.628 1.00 0.00 H new ATOM 626 N SER A 45 8.527 -20.469 3.135 1.00 0.00 N ATOM 627 CA SER A 45 9.951 -20.309 2.869 1.00 0.00 C ATOM 628 C SER A 45 10.639 -19.574 4.016 1.00 0.00 C ATOM 629 O SER A 45 11.688 -19.997 4.499 1.00 0.00 O ATOM 630 CB SER A 45 10.165 -19.548 1.559 1.00 0.00 C ATOM 631 OG SER A 45 9.614 -20.256 0.462 1.00 0.00 O ATOM 0 H SER A 45 7.924 -19.857 2.585 1.00 0.00 H new ATOM 0 HA SER A 45 10.392 -21.302 2.780 1.00 0.00 H new ATOM 0 HB2 SER A 45 9.705 -18.562 1.628 1.00 0.00 H new ATOM 0 HB3 SER A 45 11.231 -19.391 1.396 1.00 0.00 H new ATOM 0 HG SER A 45 9.762 -19.748 -0.363 1.00 0.00 H new ATOM 637 N GLY A 46 10.038 -18.468 4.446 1.00 0.00 N ATOM 638 CA GLY A 46 10.605 -17.691 5.532 1.00 0.00 C ATOM 639 C GLY A 46 11.293 -18.557 6.568 1.00 0.00 C ATOM 640 O GLY A 46 12.504 -18.431 6.745 1.00 0.00 O ATOM 0 H GLY A 46 9.169 -18.097 4.061 1.00 0.00 H new ATOM 0 HA2 GLY A 46 11.321 -16.976 5.127 1.00 0.00 H new ATOM 0 HA3 GLY A 46 9.815 -17.114 6.012 1.00 0.00 H new TER 644 GLY A 46 HETATM 645 ZN ZN A 200 -7.242 -5.386 -5.333 1.00 0.00 ZN