USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 314 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+ -129:sc= 0.0522 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 18:sc= 0.175! USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -179:sc= -3.21! (180deg=-3.39!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 157:sc= -0.0678 (180deg=-0.425) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=-0.13) USER MOD Single : A 20 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0119) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -1.59 K(o=-1.6,f=-3.6!) USER MOD Single : A 25 THR OG1 : rot -72:sc= 1.28 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN :FLIP amide:sc= -0.685 F(o=-1.4,f=-0.68) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc= -0.108 USER MOD Single : A 44 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 5.568 16.976 17.422 1.00 0.00 N ATOM 2 CA GLY A 1 6.577 15.939 17.534 1.00 0.00 C ATOM 3 C GLY A 1 7.985 16.481 17.386 1.00 0.00 C ATOM 4 O GLY A 1 8.234 17.659 17.643 1.00 0.00 O ATOM 0 H1 GLY A 1 4.919 16.918 18.233 1.00 0.00 H new ATOM 0 H2 GLY A 1 6.028 17.909 17.413 1.00 0.00 H new ATOM 0 H3 GLY A 1 5.033 16.846 16.540 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.481 15.446 18.501 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.401 15.181 16.771 1.00 0.00 H new ATOM 8 N SER A 2 8.908 15.620 16.972 1.00 0.00 N ATOM 9 CA SER A 2 10.300 16.017 16.795 1.00 0.00 C ATOM 10 C SER A 2 10.847 15.505 15.466 1.00 0.00 C ATOM 11 O SER A 2 10.536 14.391 15.042 1.00 0.00 O ATOM 12 CB SER A 2 11.154 15.488 17.949 1.00 0.00 C ATOM 13 OG SER A 2 12.535 15.666 17.684 1.00 0.00 O ATOM 0 H SER A 2 8.717 14.642 16.753 1.00 0.00 H new ATOM 0 HA SER A 2 10.343 17.106 16.790 1.00 0.00 H new ATOM 0 HB2 SER A 2 10.887 16.006 18.870 1.00 0.00 H new ATOM 0 HB3 SER A 2 10.944 14.430 18.106 1.00 0.00 H new ATOM 0 HG SER A 2 13.060 15.322 18.437 1.00 0.00 H new ATOM 19 N SER A 3 11.663 16.326 14.813 1.00 0.00 N ATOM 20 CA SER A 3 12.251 15.959 13.530 1.00 0.00 C ATOM 21 C SER A 3 13.760 15.775 13.657 1.00 0.00 C ATOM 22 O SER A 3 14.460 16.640 14.181 1.00 0.00 O ATOM 23 CB SER A 3 11.942 17.027 12.479 1.00 0.00 C ATOM 24 OG SER A 3 12.709 18.198 12.701 1.00 0.00 O ATOM 0 H SER A 3 11.932 17.250 15.151 1.00 0.00 H new ATOM 0 HA SER A 3 11.812 15.012 13.215 1.00 0.00 H new ATOM 0 HB2 SER A 3 12.152 16.634 11.484 1.00 0.00 H new ATOM 0 HB3 SER A 3 10.880 17.273 12.507 1.00 0.00 H new ATOM 0 HG SER A 3 13.462 17.989 13.292 1.00 0.00 H new ATOM 30 N GLY A 4 14.255 14.640 13.172 1.00 0.00 N ATOM 31 CA GLY A 4 15.677 14.362 13.240 1.00 0.00 C ATOM 32 C GLY A 4 16.196 13.682 11.988 1.00 0.00 C ATOM 33 O GLY A 4 16.659 14.345 11.061 1.00 0.00 O ATOM 0 H GLY A 4 13.696 13.908 12.733 1.00 0.00 H new ATOM 0 HA2 GLY A 4 16.219 15.295 13.394 1.00 0.00 H new ATOM 0 HA3 GLY A 4 15.879 13.729 14.104 1.00 0.00 H new ATOM 37 N SER A 5 16.120 12.355 11.962 1.00 0.00 N ATOM 38 CA SER A 5 16.590 11.585 10.817 1.00 0.00 C ATOM 39 C SER A 5 15.640 11.737 9.633 1.00 0.00 C ATOM 40 O SER A 5 16.067 12.012 8.512 1.00 0.00 O ATOM 41 CB SER A 5 16.727 10.108 11.190 1.00 0.00 C ATOM 42 OG SER A 5 17.268 9.358 10.116 1.00 0.00 O ATOM 0 H SER A 5 15.737 11.791 12.721 1.00 0.00 H new ATOM 0 HA SER A 5 17.567 11.971 10.528 1.00 0.00 H new ATOM 0 HB2 SER A 5 17.368 10.009 12.066 1.00 0.00 H new ATOM 0 HB3 SER A 5 15.751 9.707 11.462 1.00 0.00 H new ATOM 0 HG SER A 5 17.347 8.418 10.381 1.00 0.00 H new ATOM 48 N SER A 6 14.349 11.554 9.891 1.00 0.00 N ATOM 49 CA SER A 6 13.337 11.666 8.847 1.00 0.00 C ATOM 50 C SER A 6 13.592 12.891 7.973 1.00 0.00 C ATOM 51 O SER A 6 14.004 13.942 8.462 1.00 0.00 O ATOM 52 CB SER A 6 11.941 11.750 9.467 1.00 0.00 C ATOM 53 OG SER A 6 11.633 10.570 10.189 1.00 0.00 O ATOM 0 H SER A 6 13.979 11.327 10.814 1.00 0.00 H new ATOM 0 HA SER A 6 13.396 10.775 8.221 1.00 0.00 H new ATOM 0 HB2 SER A 6 11.886 12.612 10.132 1.00 0.00 H new ATOM 0 HB3 SER A 6 11.200 11.904 8.683 1.00 0.00 H new ATOM 0 HG SER A 6 10.737 10.649 10.577 1.00 0.00 H new ATOM 59 N GLY A 7 13.344 12.745 6.675 1.00 0.00 N ATOM 60 CA GLY A 7 13.552 13.846 5.752 1.00 0.00 C ATOM 61 C GLY A 7 12.479 13.917 4.683 1.00 0.00 C ATOM 62 O GLY A 7 11.620 13.039 4.596 1.00 0.00 O ATOM 0 H GLY A 7 13.003 11.885 6.246 1.00 0.00 H new ATOM 0 HA2 GLY A 7 13.570 14.784 6.308 1.00 0.00 H new ATOM 0 HA3 GLY A 7 14.527 13.739 5.277 1.00 0.00 H new ATOM 66 N THR A 8 12.527 14.965 3.867 1.00 0.00 N ATOM 67 CA THR A 8 11.551 15.149 2.801 1.00 0.00 C ATOM 68 C THR A 8 11.969 14.404 1.539 1.00 0.00 C ATOM 69 O THR A 8 13.146 14.378 1.182 1.00 0.00 O ATOM 70 CB THR A 8 11.361 16.640 2.464 1.00 0.00 C ATOM 71 OG1 THR A 8 10.357 16.790 1.454 1.00 0.00 O ATOM 72 CG2 THR A 8 12.666 17.257 1.984 1.00 0.00 C ATOM 0 H THR A 8 13.232 15.700 3.924 1.00 0.00 H new ATOM 0 HA THR A 8 10.607 14.743 3.164 1.00 0.00 H new ATOM 0 HB THR A 8 11.045 17.157 3.370 1.00 0.00 H new ATOM 0 HG1 THR A 8 10.241 17.741 1.247 1.00 0.00 H new ATOM 0 HG21 THR A 8 12.507 18.310 1.752 1.00 0.00 H new ATOM 0 HG22 THR A 8 13.420 17.168 2.766 1.00 0.00 H new ATOM 0 HG23 THR A 8 13.007 16.736 1.089 1.00 0.00 H new ATOM 80 N GLY A 9 10.996 13.798 0.864 1.00 0.00 N ATOM 81 CA GLY A 9 11.284 13.061 -0.352 1.00 0.00 C ATOM 82 C GLY A 9 10.027 12.587 -1.054 1.00 0.00 C ATOM 83 O GLY A 9 9.046 12.224 -0.406 1.00 0.00 O ATOM 0 H GLY A 9 10.014 13.805 1.138 1.00 0.00 H new ATOM 0 HA2 GLY A 9 11.858 13.693 -1.029 1.00 0.00 H new ATOM 0 HA3 GLY A 9 11.909 12.201 -0.112 1.00 0.00 H new ATOM 87 N GLU A 10 10.055 12.592 -2.383 1.00 0.00 N ATOM 88 CA GLU A 10 8.907 12.162 -3.173 1.00 0.00 C ATOM 89 C GLU A 10 8.182 11.005 -2.492 1.00 0.00 C ATOM 90 O GLU A 10 8.674 9.876 -2.469 1.00 0.00 O ATOM 91 CB GLU A 10 9.353 11.745 -4.576 1.00 0.00 C ATOM 92 CG GLU A 10 10.100 12.835 -5.326 1.00 0.00 C ATOM 93 CD GLU A 10 9.291 14.110 -5.462 1.00 0.00 C ATOM 94 OE1 GLU A 10 8.073 14.014 -5.720 1.00 0.00 O ATOM 95 OE2 GLU A 10 9.875 15.203 -5.310 1.00 0.00 O ATOM 0 H GLU A 10 10.860 12.889 -2.935 1.00 0.00 H new ATOM 0 HA GLU A 10 8.218 13.003 -3.254 1.00 0.00 H new ATOM 0 HB2 GLU A 10 9.992 10.865 -4.499 1.00 0.00 H new ATOM 0 HB3 GLU A 10 8.477 11.452 -5.155 1.00 0.00 H new ATOM 0 HG2 GLU A 10 11.032 13.055 -4.806 1.00 0.00 H new ATOM 0 HG3 GLU A 10 10.366 12.471 -6.318 1.00 0.00 H new ATOM 102 N LYS A 11 7.009 11.293 -1.939 1.00 0.00 N ATOM 103 CA LYS A 11 6.214 10.278 -1.258 1.00 0.00 C ATOM 104 C LYS A 11 4.863 10.096 -1.942 1.00 0.00 C ATOM 105 O LYS A 11 3.823 9.970 -1.294 1.00 0.00 O ATOM 106 CB LYS A 11 6.007 10.662 0.209 1.00 0.00 C ATOM 107 CG LYS A 11 5.980 12.162 0.447 1.00 0.00 C ATOM 108 CD LYS A 11 4.962 12.850 -0.447 1.00 0.00 C ATOM 109 CE LYS A 11 3.582 12.870 0.192 1.00 0.00 C ATOM 110 NZ LYS A 11 3.309 11.623 0.960 1.00 0.00 N ATOM 0 H LYS A 11 6.587 12.222 -1.949 1.00 0.00 H new ATOM 0 HA LYS A 11 6.757 9.334 -1.307 1.00 0.00 H new ATOM 0 HB2 LYS A 11 5.070 10.230 0.560 1.00 0.00 H new ATOM 0 HB3 LYS A 11 6.805 10.222 0.807 1.00 0.00 H new ATOM 0 HG2 LYS A 11 5.742 12.361 1.492 1.00 0.00 H new ATOM 0 HG3 LYS A 11 6.970 12.579 0.261 1.00 0.00 H new ATOM 0 HD2 LYS A 11 5.285 13.871 -0.649 1.00 0.00 H new ATOM 0 HD3 LYS A 11 4.912 12.335 -1.407 1.00 0.00 H new ATOM 0 HE2 LYS A 11 3.502 13.731 0.856 1.00 0.00 H new ATOM 0 HE3 LYS A 11 2.825 12.993 -0.582 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.353 11.668 1.366 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 3.378 10.802 0.325 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.006 11.527 1.726 1.00 0.00 H new ATOM 124 N PRO A 12 4.875 10.080 -3.284 1.00 0.00 N ATOM 125 CA PRO A 12 3.659 9.911 -4.084 1.00 0.00 C ATOM 126 C PRO A 12 3.083 8.503 -3.975 1.00 0.00 C ATOM 127 O PRO A 12 1.930 8.264 -4.334 1.00 0.00 O ATOM 128 CB PRO A 12 4.134 10.185 -5.513 1.00 0.00 C ATOM 129 CG PRO A 12 5.589 9.863 -5.497 1.00 0.00 C ATOM 130 CD PRO A 12 6.077 10.224 -4.121 1.00 0.00 C ATOM 0 HA PRO A 12 2.858 10.572 -3.752 1.00 0.00 H new ATOM 0 HB2 PRO A 12 3.599 9.566 -6.233 1.00 0.00 H new ATOM 0 HB3 PRO A 12 3.961 11.224 -5.795 1.00 0.00 H new ATOM 0 HG2 PRO A 12 5.757 8.807 -5.706 1.00 0.00 H new ATOM 0 HG3 PRO A 12 6.122 10.428 -6.261 1.00 0.00 H new ATOM 0 HD2 PRO A 12 6.877 9.561 -3.792 1.00 0.00 H new ATOM 0 HD3 PRO A 12 6.470 11.240 -4.088 1.00 0.00 H new ATOM 138 N TYR A 13 3.893 7.575 -3.477 1.00 0.00 N ATOM 139 CA TYR A 13 3.464 6.190 -3.323 1.00 0.00 C ATOM 140 C TYR A 13 2.719 5.995 -2.006 1.00 0.00 C ATOM 141 O TYR A 13 3.294 5.549 -1.013 1.00 0.00 O ATOM 142 CB TYR A 13 4.670 5.251 -3.384 1.00 0.00 C ATOM 143 CG TYR A 13 5.397 5.285 -4.709 1.00 0.00 C ATOM 144 CD1 TYR A 13 6.288 6.308 -5.008 1.00 0.00 C ATOM 145 CD2 TYR A 13 5.194 4.294 -5.660 1.00 0.00 C ATOM 146 CE1 TYR A 13 6.955 6.344 -6.218 1.00 0.00 C ATOM 147 CE2 TYR A 13 5.857 4.320 -6.872 1.00 0.00 C ATOM 148 CZ TYR A 13 6.736 5.347 -7.146 1.00 0.00 C ATOM 149 OH TYR A 13 7.398 5.378 -8.352 1.00 0.00 O ATOM 0 H TYR A 13 4.850 7.757 -3.173 1.00 0.00 H new ATOM 0 HA TYR A 13 2.786 5.952 -4.142 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.367 5.517 -2.590 1.00 0.00 H new ATOM 0 HB3 TYR A 13 4.337 4.232 -3.188 1.00 0.00 H new ATOM 0 HD1 TYR A 13 6.463 7.089 -4.282 1.00 0.00 H new ATOM 0 HD2 TYR A 13 4.506 3.489 -5.449 1.00 0.00 H new ATOM 0 HE1 TYR A 13 7.643 7.147 -6.436 1.00 0.00 H new ATOM 0 HE2 TYR A 13 5.688 3.541 -7.600 1.00 0.00 H new ATOM 0 HH TYR A 13 7.133 4.604 -8.891 1.00 0.00 H new ATOM 159 N LYS A 14 1.433 6.331 -2.005 1.00 0.00 N ATOM 160 CA LYS A 14 0.606 6.191 -0.813 1.00 0.00 C ATOM 161 C LYS A 14 -0.382 5.039 -0.968 1.00 0.00 C ATOM 162 O LYS A 14 -0.873 4.773 -2.065 1.00 0.00 O ATOM 163 CB LYS A 14 -0.151 7.492 -0.537 1.00 0.00 C ATOM 164 CG LYS A 14 -1.370 7.686 -1.423 1.00 0.00 C ATOM 165 CD LYS A 14 -2.636 7.186 -0.747 1.00 0.00 C ATOM 166 CE LYS A 14 -3.328 8.295 0.030 1.00 0.00 C ATOM 167 NZ LYS A 14 -3.867 9.350 -0.872 1.00 0.00 N ATOM 0 H LYS A 14 0.941 6.703 -2.818 1.00 0.00 H new ATOM 0 HA LYS A 14 1.262 5.973 0.030 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.465 7.505 0.507 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.527 8.334 -0.677 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.480 8.743 -1.666 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.225 7.155 -2.364 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.317 6.787 -1.498 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.390 6.366 -0.072 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.141 7.872 0.621 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.623 8.742 0.731 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.636 9.859 -0.391 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.109 10.019 -1.116 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -4.233 8.910 -1.740 1.00 0.00 H new ATOM 181 N CYS A 15 -0.670 4.360 0.137 1.00 0.00 N ATOM 182 CA CYS A 15 -1.600 3.237 0.125 1.00 0.00 C ATOM 183 C CYS A 15 -3.001 3.695 -0.270 1.00 0.00 C ATOM 184 O CYS A 15 -3.670 4.400 0.484 1.00 0.00 O ATOM 185 CB CYS A 15 -1.639 2.565 1.499 1.00 0.00 C ATOM 186 SG CYS A 15 -2.062 0.794 1.449 1.00 0.00 S ATOM 0 H CYS A 15 -0.272 4.568 1.053 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.251 2.516 -0.614 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.666 2.682 1.976 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.365 3.084 2.125 1.00 0.00 H new ATOM 191 N ASN A 16 -3.437 3.289 -1.458 1.00 0.00 N ATOM 192 CA ASN A 16 -4.758 3.658 -1.954 1.00 0.00 C ATOM 193 C ASN A 16 -5.855 3.013 -1.111 1.00 0.00 C ATOM 194 O ASN A 16 -7.021 3.398 -1.194 1.00 0.00 O ATOM 195 CB ASN A 16 -4.912 3.239 -3.417 1.00 0.00 C ATOM 196 CG ASN A 16 -4.447 4.316 -4.378 1.00 0.00 C ATOM 197 OD1 ASN A 16 -3.423 4.962 -4.155 1.00 0.00 O ATOM 198 ND2 ASN A 16 -5.199 4.514 -5.454 1.00 0.00 N ATOM 0 H ASN A 16 -2.895 2.705 -2.095 1.00 0.00 H new ATOM 0 HA ASN A 16 -4.857 4.741 -1.881 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -4.341 2.327 -3.593 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -5.957 3.004 -3.617 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -4.936 5.225 -6.136 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -6.040 3.955 -5.598 1.00 0.00 H new ATOM 205 N GLU A 17 -5.472 2.032 -0.301 1.00 0.00 N ATOM 206 CA GLU A 17 -6.423 1.334 0.557 1.00 0.00 C ATOM 207 C GLU A 17 -6.742 2.160 1.800 1.00 0.00 C ATOM 208 O GLU A 17 -7.861 2.644 1.967 1.00 0.00 O ATOM 209 CB GLU A 17 -5.868 -0.032 0.966 1.00 0.00 C ATOM 210 CG GLU A 17 -5.587 -0.952 -0.210 1.00 0.00 C ATOM 211 CD GLU A 17 -5.576 -2.416 0.185 1.00 0.00 C ATOM 212 OE1 GLU A 17 -6.633 -2.922 0.617 1.00 0.00 O ATOM 213 OE2 GLU A 17 -4.510 -3.056 0.063 1.00 0.00 O ATOM 0 H GLU A 17 -4.510 1.702 -0.220 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.344 1.189 -0.007 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.947 0.114 1.531 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -6.578 -0.518 1.635 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -6.342 -0.793 -0.980 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -4.624 -0.691 -0.649 1.00 0.00 H new ATOM 220 N CYS A 18 -5.749 2.315 2.670 1.00 0.00 N ATOM 221 CA CYS A 18 -5.922 3.080 3.899 1.00 0.00 C ATOM 222 C CYS A 18 -5.559 4.547 3.682 1.00 0.00 C ATOM 223 O CYS A 18 -6.273 5.446 4.125 1.00 0.00 O ATOM 224 CB CYS A 18 -5.060 2.491 5.017 1.00 0.00 C ATOM 225 SG CYS A 18 -3.273 2.504 4.663 1.00 0.00 S ATOM 0 H CYS A 18 -4.816 1.921 2.546 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.971 3.022 4.189 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.242 3.051 5.935 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.376 1.464 5.202 1.00 0.00 H new ATOM 230 N GLY A 19 -4.445 4.780 2.995 1.00 0.00 N ATOM 231 CA GLY A 19 -4.007 6.139 2.731 1.00 0.00 C ATOM 232 C GLY A 19 -2.771 6.514 3.525 1.00 0.00 C ATOM 233 O GLY A 19 -2.715 7.584 4.132 1.00 0.00 O ATOM 0 H GLY A 19 -3.838 4.053 2.617 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.799 6.250 1.667 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.814 6.831 2.972 1.00 0.00 H new ATOM 237 N LYS A 20 -1.778 5.632 3.523 1.00 0.00 N ATOM 238 CA LYS A 20 -0.537 5.875 4.248 1.00 0.00 C ATOM 239 C LYS A 20 0.550 6.388 3.309 1.00 0.00 C ATOM 240 O LYS A 20 0.767 5.833 2.233 1.00 0.00 O ATOM 241 CB LYS A 20 -0.066 4.592 4.938 1.00 0.00 C ATOM 242 CG LYS A 20 0.902 4.838 6.082 1.00 0.00 C ATOM 243 CD LYS A 20 2.202 5.453 5.591 1.00 0.00 C ATOM 244 CE LYS A 20 3.376 5.054 6.472 1.00 0.00 C ATOM 245 NZ LYS A 20 3.205 5.529 7.873 1.00 0.00 N ATOM 0 H LYS A 20 -1.809 4.741 3.027 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.730 6.637 5.003 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.934 4.053 5.317 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.412 3.947 4.201 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.440 5.499 6.815 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.113 3.897 6.590 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.391 5.136 4.566 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.109 6.539 5.577 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.482 3.969 6.467 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.297 5.466 6.059 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.055 5.297 8.425 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.062 6.559 7.875 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.378 5.064 8.299 1.00 0.00 H new ATOM 259 N ALA A 21 1.232 7.450 3.726 1.00 0.00 N ATOM 260 CA ALA A 21 2.299 8.036 2.923 1.00 0.00 C ATOM 261 C ALA A 21 3.651 7.427 3.279 1.00 0.00 C ATOM 262 O ALA A 21 4.062 7.439 4.439 1.00 0.00 O ATOM 263 CB ALA A 21 2.332 9.546 3.111 1.00 0.00 C ATOM 0 H ALA A 21 1.065 7.922 4.615 1.00 0.00 H new ATOM 0 HA ALA A 21 2.095 7.816 1.875 1.00 0.00 H new ATOM 0 HB1 ALA A 21 3.133 9.971 2.506 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.378 9.972 2.801 1.00 0.00 H new ATOM 0 HB3 ALA A 21 2.509 9.778 4.161 1.00 0.00 H new ATOM 269 N PHE A 22 4.337 6.894 2.274 1.00 0.00 N ATOM 270 CA PHE A 22 5.643 6.278 2.481 1.00 0.00 C ATOM 271 C PHE A 22 6.727 7.031 1.715 1.00 0.00 C ATOM 272 O PHE A 22 6.447 7.706 0.724 1.00 0.00 O ATOM 273 CB PHE A 22 5.615 4.813 2.040 1.00 0.00 C ATOM 274 CG PHE A 22 4.434 4.051 2.569 1.00 0.00 C ATOM 275 CD1 PHE A 22 3.216 4.088 1.909 1.00 0.00 C ATOM 276 CD2 PHE A 22 4.541 3.297 3.727 1.00 0.00 C ATOM 277 CE1 PHE A 22 2.127 3.387 2.393 1.00 0.00 C ATOM 278 CE2 PHE A 22 3.456 2.594 4.215 1.00 0.00 C ATOM 279 CZ PHE A 22 2.247 2.640 3.548 1.00 0.00 C ATOM 0 H PHE A 22 4.011 6.876 1.308 1.00 0.00 H new ATOM 0 HA PHE A 22 5.875 6.326 3.545 1.00 0.00 H new ATOM 0 HB2 PHE A 22 5.607 4.770 0.951 1.00 0.00 H new ATOM 0 HB3 PHE A 22 6.531 4.324 2.372 1.00 0.00 H new ATOM 0 HD1 PHE A 22 3.116 4.671 1.006 1.00 0.00 H new ATOM 0 HD2 PHE A 22 5.483 3.258 4.254 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.184 3.424 1.868 1.00 0.00 H new ATOM 0 HE2 PHE A 22 3.553 2.009 5.118 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.398 2.093 3.929 1.00 0.00 H new ATOM 289 N SER A 23 7.966 6.909 2.181 1.00 0.00 N ATOM 290 CA SER A 23 9.092 7.581 1.544 1.00 0.00 C ATOM 291 C SER A 23 9.352 7.005 0.155 1.00 0.00 C ATOM 292 O SER A 23 9.617 7.743 -0.794 1.00 0.00 O ATOM 293 CB SER A 23 10.348 7.447 2.407 1.00 0.00 C ATOM 294 OG SER A 23 11.466 8.046 1.777 1.00 0.00 O ATOM 0 H SER A 23 8.215 6.351 2.998 1.00 0.00 H new ATOM 0 HA SER A 23 8.842 8.637 1.440 1.00 0.00 H new ATOM 0 HB2 SER A 23 10.179 7.916 3.376 1.00 0.00 H new ATOM 0 HB3 SER A 23 10.554 6.393 2.594 1.00 0.00 H new ATOM 0 HG SER A 23 12.255 7.948 2.349 1.00 0.00 H new ATOM 300 N GLN A 24 9.275 5.683 0.046 1.00 0.00 N ATOM 301 CA GLN A 24 9.503 5.008 -1.227 1.00 0.00 C ATOM 302 C GLN A 24 8.566 3.815 -1.385 1.00 0.00 C ATOM 303 O GLN A 24 7.887 3.414 -0.439 1.00 0.00 O ATOM 304 CB GLN A 24 10.958 4.546 -1.329 1.00 0.00 C ATOM 305 CG GLN A 24 11.324 3.462 -0.329 1.00 0.00 C ATOM 306 CD GLN A 24 12.587 2.716 -0.713 1.00 0.00 C ATOM 307 OE1 GLN A 24 12.566 1.842 -1.580 1.00 0.00 O ATOM 308 NE2 GLN A 24 13.696 3.057 -0.068 1.00 0.00 N ATOM 0 H GLN A 24 9.057 5.058 0.822 1.00 0.00 H new ATOM 0 HA GLN A 24 9.297 5.717 -2.029 1.00 0.00 H new ATOM 0 HB2 GLN A 24 11.143 4.176 -2.337 1.00 0.00 H new ATOM 0 HB3 GLN A 24 11.614 5.403 -1.179 1.00 0.00 H new ATOM 0 HG2 GLN A 24 11.457 3.911 0.655 1.00 0.00 H new ATOM 0 HG3 GLN A 24 10.499 2.754 -0.248 1.00 0.00 H new ATOM 0 HE21 GLN A 24 13.668 3.787 0.644 1.00 0.00 H new ATOM 0 HE22 GLN A 24 14.576 2.589 -0.284 1.00 0.00 H new ATOM 317 N THR A 25 8.534 3.250 -2.589 1.00 0.00 N ATOM 318 CA THR A 25 7.679 2.104 -2.872 1.00 0.00 C ATOM 319 C THR A 25 7.922 0.977 -1.875 1.00 0.00 C ATOM 320 O THR A 25 6.979 0.356 -1.384 1.00 0.00 O ATOM 321 CB THR A 25 7.910 1.570 -4.299 1.00 0.00 C ATOM 322 OG1 THR A 25 7.917 2.656 -5.233 1.00 0.00 O ATOM 323 CG2 THR A 25 6.831 0.570 -4.683 1.00 0.00 C ATOM 0 H THR A 25 9.090 3.568 -3.383 1.00 0.00 H new ATOM 0 HA THR A 25 6.649 2.449 -2.783 1.00 0.00 H new ATOM 0 HB THR A 25 8.876 1.065 -4.323 1.00 0.00 H new ATOM 0 HG1 THR A 25 7.007 3.003 -5.337 1.00 0.00 H new ATOM 0 HG21 THR A 25 7.015 0.207 -5.694 1.00 0.00 H new ATOM 0 HG22 THR A 25 6.848 -0.269 -3.987 1.00 0.00 H new ATOM 0 HG23 THR A 25 5.855 1.054 -4.643 1.00 0.00 H new ATOM 331 N SER A 26 9.191 0.719 -1.578 1.00 0.00 N ATOM 332 CA SER A 26 9.558 -0.336 -0.640 1.00 0.00 C ATOM 333 C SER A 26 8.741 -0.229 0.644 1.00 0.00 C ATOM 334 O SER A 26 8.039 -1.164 1.028 1.00 0.00 O ATOM 335 CB SER A 26 11.051 -0.264 -0.316 1.00 0.00 C ATOM 336 OG SER A 26 11.483 -1.431 0.362 1.00 0.00 O ATOM 0 H SER A 26 9.983 1.226 -1.973 1.00 0.00 H new ATOM 0 HA SER A 26 9.342 -1.296 -1.109 1.00 0.00 H new ATOM 0 HB2 SER A 26 11.621 -0.143 -1.237 1.00 0.00 H new ATOM 0 HB3 SER A 26 11.251 0.613 0.300 1.00 0.00 H new ATOM 0 HG SER A 26 12.441 -1.361 0.556 1.00 0.00 H new ATOM 342 N LYS A 27 8.840 0.919 1.306 1.00 0.00 N ATOM 343 CA LYS A 27 8.111 1.152 2.547 1.00 0.00 C ATOM 344 C LYS A 27 6.626 0.851 2.371 1.00 0.00 C ATOM 345 O LYS A 27 6.015 0.180 3.204 1.00 0.00 O ATOM 346 CB LYS A 27 8.297 2.600 3.008 1.00 0.00 C ATOM 347 CG LYS A 27 9.487 2.796 3.931 1.00 0.00 C ATOM 348 CD LYS A 27 10.799 2.529 3.213 1.00 0.00 C ATOM 349 CE LYS A 27 11.975 2.543 4.178 1.00 0.00 C ATOM 350 NZ LYS A 27 13.269 2.305 3.479 1.00 0.00 N ATOM 0 H LYS A 27 9.418 1.703 1.003 1.00 0.00 H new ATOM 0 HA LYS A 27 8.513 0.481 3.306 1.00 0.00 H new ATOM 0 HB2 LYS A 27 8.418 3.238 2.133 1.00 0.00 H new ATOM 0 HB3 LYS A 27 7.393 2.929 3.520 1.00 0.00 H new ATOM 0 HG2 LYS A 27 9.484 3.815 4.319 1.00 0.00 H new ATOM 0 HG3 LYS A 27 9.398 2.129 4.788 1.00 0.00 H new ATOM 0 HD2 LYS A 27 10.750 1.563 2.711 1.00 0.00 H new ATOM 0 HD3 LYS A 27 10.952 3.282 2.440 1.00 0.00 H new ATOM 0 HE2 LYS A 27 12.011 3.503 4.692 1.00 0.00 H new ATOM 0 HE3 LYS A 27 11.828 1.778 4.941 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 14.045 2.322 4.171 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 13.244 1.378 3.009 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 13.422 3.049 2.769 1.00 0.00 H new ATOM 364 N LEU A 28 6.051 1.349 1.281 1.00 0.00 N ATOM 365 CA LEU A 28 4.637 1.131 0.995 1.00 0.00 C ATOM 366 C LEU A 28 4.303 -0.357 1.003 1.00 0.00 C ATOM 367 O LEU A 28 3.459 -0.809 1.777 1.00 0.00 O ATOM 368 CB LEU A 28 4.272 1.741 -0.360 1.00 0.00 C ATOM 369 CG LEU A 28 3.026 1.169 -1.039 1.00 0.00 C ATOM 370 CD1 LEU A 28 1.765 1.713 -0.385 1.00 0.00 C ATOM 371 CD2 LEU A 28 3.037 1.486 -2.527 1.00 0.00 C ATOM 0 H LEU A 28 6.542 1.906 0.582 1.00 0.00 H new ATOM 0 HA LEU A 28 4.053 1.619 1.776 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.129 2.813 -0.227 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.119 1.614 -1.034 1.00 0.00 H new ATOM 0 HG LEU A 28 3.034 0.086 -0.919 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.889 1.295 -0.881 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.753 1.435 0.669 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.749 2.799 -0.474 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.143 1.072 -2.994 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.053 2.567 -2.669 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.923 1.047 -2.986 1.00 0.00 H new ATOM 383 N ALA A 29 4.971 -1.113 0.138 1.00 0.00 N ATOM 384 CA ALA A 29 4.748 -2.551 0.049 1.00 0.00 C ATOM 385 C ALA A 29 4.829 -3.205 1.424 1.00 0.00 C ATOM 386 O ALA A 29 3.855 -3.786 1.904 1.00 0.00 O ATOM 387 CB ALA A 29 5.755 -3.183 -0.899 1.00 0.00 C ATOM 0 H ALA A 29 5.671 -0.754 -0.511 1.00 0.00 H new ATOM 0 HA ALA A 29 3.744 -2.715 -0.343 1.00 0.00 H new ATOM 0 HB1 ALA A 29 5.577 -4.257 -0.956 1.00 0.00 H new ATOM 0 HB2 ALA A 29 5.646 -2.744 -1.891 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.765 -3.002 -0.531 1.00 0.00 H new ATOM 393 N ARG A 30 5.996 -3.108 2.052 1.00 0.00 N ATOM 394 CA ARG A 30 6.204 -3.693 3.372 1.00 0.00 C ATOM 395 C ARG A 30 4.970 -3.507 4.250 1.00 0.00 C ATOM 396 O ARG A 30 4.721 -4.294 5.164 1.00 0.00 O ATOM 397 CB ARG A 30 7.423 -3.061 4.046 1.00 0.00 C ATOM 398 CG ARG A 30 7.646 -3.538 5.472 1.00 0.00 C ATOM 399 CD ARG A 30 8.478 -2.546 6.268 1.00 0.00 C ATOM 400 NE ARG A 30 8.339 -2.746 7.708 1.00 0.00 N ATOM 401 CZ ARG A 30 8.663 -1.828 8.612 1.00 0.00 C ATOM 402 NH1 ARG A 30 9.141 -0.653 8.227 1.00 0.00 N ATOM 403 NH2 ARG A 30 8.508 -2.085 9.905 1.00 0.00 N ATOM 0 H ARG A 30 6.812 -2.630 1.669 1.00 0.00 H new ATOM 0 HA ARG A 30 6.380 -4.761 3.245 1.00 0.00 H new ATOM 0 HB2 ARG A 30 8.311 -3.284 3.454 1.00 0.00 H new ATOM 0 HB3 ARG A 30 7.305 -1.977 4.049 1.00 0.00 H new ATOM 0 HG2 ARG A 30 6.684 -3.683 5.963 1.00 0.00 H new ATOM 0 HG3 ARG A 30 8.147 -4.506 5.459 1.00 0.00 H new ATOM 0 HD2 ARG A 30 9.527 -2.645 5.988 1.00 0.00 H new ATOM 0 HD3 ARG A 30 8.175 -1.531 6.012 1.00 0.00 H new ATOM 0 HE ARG A 30 7.973 -3.639 8.038 1.00 0.00 H new ATOM 0 HH11 ARG A 30 9.261 -0.452 7.234 1.00 0.00 H new ATOM 0 HH12 ARG A 30 9.389 0.050 8.923 1.00 0.00 H new ATOM 0 HH21 ARG A 30 8.140 -2.988 10.205 1.00 0.00 H new ATOM 0 HH22 ARG A 30 8.757 -1.380 10.599 1.00 0.00 H new ATOM 417 N HIS A 31 4.200 -2.461 3.966 1.00 0.00 N ATOM 418 CA HIS A 31 2.992 -2.172 4.730 1.00 0.00 C ATOM 419 C HIS A 31 1.779 -2.856 4.107 1.00 0.00 C ATOM 420 O HIS A 31 0.997 -3.505 4.801 1.00 0.00 O ATOM 421 CB HIS A 31 2.759 -0.663 4.804 1.00 0.00 C ATOM 422 CG HIS A 31 1.318 -0.286 4.960 1.00 0.00 C ATOM 423 ND1 HIS A 31 0.750 0.030 6.177 1.00 0.00 N ATOM 424 CD2 HIS A 31 0.327 -0.173 4.045 1.00 0.00 C ATOM 425 CE1 HIS A 31 -0.527 0.318 6.003 1.00 0.00 C ATOM 426 NE2 HIS A 31 -0.809 0.203 4.718 1.00 0.00 N ATOM 0 H HIS A 31 4.391 -1.800 3.213 1.00 0.00 H new ATOM 0 HA HIS A 31 3.128 -2.561 5.739 1.00 0.00 H new ATOM 0 HB2 HIS A 31 3.325 -0.257 5.642 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.152 -0.198 3.900 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.240 0.040 7.072 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.414 -0.346 2.983 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -1.223 0.600 6.780 1.00 0.00 H new ATOM 434 N GLN A 32 1.629 -2.705 2.795 1.00 0.00 N ATOM 435 CA GLN A 32 0.510 -3.307 2.080 1.00 0.00 C ATOM 436 C GLN A 32 0.391 -4.792 2.406 1.00 0.00 C ATOM 437 O GLN A 32 -0.642 -5.412 2.154 1.00 0.00 O ATOM 438 CB GLN A 32 0.679 -3.116 0.572 1.00 0.00 C ATOM 439 CG GLN A 32 0.601 -1.663 0.130 1.00 0.00 C ATOM 440 CD GLN A 32 0.739 -1.501 -1.371 1.00 0.00 C ATOM 441 OE1 GLN A 32 1.659 -2.252 -1.966 1.00 0.00 O flip ATOM 442 NE2 GLN A 32 0.026 -0.711 -1.990 1.00 0.00 N flip ATOM 0 H GLN A 32 2.268 -2.171 2.206 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.404 -2.809 2.402 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.641 -3.529 0.267 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.091 -3.687 0.053 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.351 -1.240 0.451 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.386 -1.093 0.627 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.668 -0.153 -1.493 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.130 -0.614 -3.000 1.00 0.00 H new ATOM 451 N ARG A 33 1.456 -5.356 2.967 1.00 0.00 N ATOM 452 CA ARG A 33 1.471 -6.769 3.326 1.00 0.00 C ATOM 453 C ARG A 33 0.402 -7.077 4.370 1.00 0.00 C ATOM 454 O ARG A 33 -0.011 -8.226 4.530 1.00 0.00 O ATOM 455 CB ARG A 33 2.849 -7.167 3.859 1.00 0.00 C ATOM 456 CG ARG A 33 4.002 -6.531 3.100 1.00 0.00 C ATOM 457 CD ARG A 33 3.863 -6.736 1.600 1.00 0.00 C ATOM 458 NE ARG A 33 4.388 -8.031 1.174 1.00 0.00 N ATOM 459 CZ ARG A 33 4.698 -8.320 -0.085 1.00 0.00 C ATOM 460 NH1 ARG A 33 4.538 -7.411 -1.037 1.00 0.00 N ATOM 461 NH2 ARG A 33 5.171 -9.521 -0.394 1.00 0.00 N ATOM 0 H ARG A 33 2.319 -4.856 3.182 1.00 0.00 H new ATOM 0 HA ARG A 33 1.255 -7.348 2.428 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.918 -6.886 4.910 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.948 -8.251 3.812 1.00 0.00 H new ATOM 0 HG2 ARG A 33 4.039 -5.464 3.320 1.00 0.00 H new ATOM 0 HG3 ARG A 33 4.944 -6.960 3.441 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.812 -6.661 1.320 1.00 0.00 H new ATOM 0 HD3 ARG A 33 4.391 -5.940 1.075 1.00 0.00 H new ATOM 0 HE ARG A 33 4.524 -8.753 1.882 1.00 0.00 H new ATOM 0 HH11 ARG A 33 4.176 -6.486 -0.804 1.00 0.00 H new ATOM 0 HH12 ARG A 33 4.777 -7.636 -2.003 1.00 0.00 H new ATOM 0 HH21 ARG A 33 5.297 -10.223 0.335 1.00 0.00 H new ATOM 0 HH22 ARG A 33 5.409 -9.742 -1.361 1.00 0.00 H new ATOM 475 N ILE A 34 -0.040 -6.043 5.078 1.00 0.00 N ATOM 476 CA ILE A 34 -1.061 -6.203 6.106 1.00 0.00 C ATOM 477 C ILE A 34 -2.461 -6.087 5.513 1.00 0.00 C ATOM 478 O ILE A 34 -3.457 -6.355 6.187 1.00 0.00 O ATOM 479 CB ILE A 34 -0.901 -5.157 7.226 1.00 0.00 C ATOM 480 CG1 ILE A 34 -1.782 -3.938 6.944 1.00 0.00 C ATOM 481 CG2 ILE A 34 0.557 -4.745 7.361 1.00 0.00 C ATOM 482 CD1 ILE A 34 -1.493 -3.278 5.614 1.00 0.00 C ATOM 0 H ILE A 34 0.293 -5.086 4.959 1.00 0.00 H new ATOM 0 HA ILE A 34 -0.930 -7.199 6.529 1.00 0.00 H new ATOM 0 HB ILE A 34 -1.221 -5.602 8.168 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -2.828 -4.242 6.970 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -1.643 -3.207 7.741 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.654 -4.006 8.156 1.00 0.00 H new ATOM 0 HG22 ILE A 34 1.161 -5.619 7.603 1.00 0.00 H new ATOM 0 HG23 ILE A 34 0.902 -4.314 6.421 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -2.154 -2.422 5.481 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -0.456 -2.942 5.592 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -1.660 -3.994 4.809 1.00 0.00 H new ATOM 494 N HIS A 35 -2.531 -5.687 4.248 1.00 0.00 N ATOM 495 CA HIS A 35 -3.809 -5.538 3.562 1.00 0.00 C ATOM 496 C HIS A 35 -4.236 -6.852 2.915 1.00 0.00 C ATOM 497 O HIS A 35 -5.425 -7.106 2.723 1.00 0.00 O ATOM 498 CB HIS A 35 -3.719 -4.440 2.502 1.00 0.00 C ATOM 499 CG HIS A 35 -3.946 -3.063 3.046 1.00 0.00 C ATOM 500 ND1 HIS A 35 -5.045 -2.727 3.808 1.00 0.00 N ATOM 501 CD2 HIS A 35 -3.208 -1.934 2.934 1.00 0.00 C ATOM 502 CE1 HIS A 35 -4.973 -1.450 4.141 1.00 0.00 C ATOM 503 NE2 HIS A 35 -3.868 -0.946 3.623 1.00 0.00 N ATOM 0 H HIS A 35 -1.717 -5.460 3.677 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.559 -5.257 4.302 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -2.736 -4.479 2.033 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -4.453 -4.639 1.721 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -5.796 -3.364 4.073 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -2.274 -1.829 2.402 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -5.695 -0.910 4.736 1.00 0.00 H new ATOM 511 N THR A 36 -3.256 -7.686 2.578 1.00 0.00 N ATOM 512 CA THR A 36 -3.529 -8.972 1.951 1.00 0.00 C ATOM 513 C THR A 36 -3.865 -10.032 2.994 1.00 0.00 C ATOM 514 O THR A 36 -4.431 -11.076 2.672 1.00 0.00 O ATOM 515 CB THR A 36 -2.330 -9.455 1.113 1.00 0.00 C ATOM 516 OG1 THR A 36 -2.591 -10.763 0.592 1.00 0.00 O ATOM 517 CG2 THR A 36 -1.060 -9.481 1.951 1.00 0.00 C ATOM 0 H THR A 36 -2.266 -7.493 2.729 1.00 0.00 H new ATOM 0 HA THR A 36 -4.387 -8.827 1.294 1.00 0.00 H new ATOM 0 HB THR A 36 -2.188 -8.758 0.287 1.00 0.00 H new ATOM 0 HG1 THR A 36 -1.825 -11.062 0.059 1.00 0.00 H new ATOM 0 HG21 THR A 36 -0.227 -9.825 1.338 1.00 0.00 H new ATOM 0 HG22 THR A 36 -0.848 -8.478 2.321 1.00 0.00 H new ATOM 0 HG23 THR A 36 -1.194 -10.158 2.794 1.00 0.00 H new ATOM 525 N GLY A 37 -3.512 -9.757 4.246 1.00 0.00 N ATOM 526 CA GLY A 37 -3.785 -10.697 5.317 1.00 0.00 C ATOM 527 C GLY A 37 -3.108 -12.036 5.101 1.00 0.00 C ATOM 528 O GLY A 37 -3.769 -13.035 4.821 1.00 0.00 O ATOM 0 H GLY A 37 -3.042 -8.900 4.537 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -3.449 -10.272 6.263 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -4.862 -10.847 5.399 1.00 0.00 H new ATOM 532 N GLU A 38 -1.784 -12.055 5.229 1.00 0.00 N ATOM 533 CA GLU A 38 -1.017 -13.281 5.042 1.00 0.00 C ATOM 534 C GLU A 38 -0.187 -13.596 6.283 1.00 0.00 C ATOM 535 O GLU A 38 -0.187 -14.725 6.774 1.00 0.00 O ATOM 536 CB GLU A 38 -0.104 -13.156 3.821 1.00 0.00 C ATOM 537 CG GLU A 38 0.904 -12.024 3.928 1.00 0.00 C ATOM 538 CD GLU A 38 1.705 -11.834 2.654 1.00 0.00 C ATOM 539 OE1 GLU A 38 2.080 -12.850 2.032 1.00 0.00 O ATOM 540 OE2 GLU A 38 1.957 -10.669 2.281 1.00 0.00 O ATOM 0 H GLU A 38 -1.222 -11.236 5.461 1.00 0.00 H new ATOM 0 HA GLU A 38 -1.719 -14.099 4.878 1.00 0.00 H new ATOM 0 HB2 GLU A 38 0.431 -14.095 3.680 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -0.718 -13.002 2.933 1.00 0.00 H new ATOM 0 HG2 GLU A 38 0.381 -11.098 4.165 1.00 0.00 H new ATOM 0 HG3 GLU A 38 1.585 -12.226 4.754 1.00 0.00 H new ATOM 547 N LYS A 39 0.522 -12.591 6.785 1.00 0.00 N ATOM 548 CA LYS A 39 1.358 -12.758 7.968 1.00 0.00 C ATOM 549 C LYS A 39 0.672 -12.185 9.204 1.00 0.00 C ATOM 550 O LYS A 39 -0.181 -11.302 9.116 1.00 0.00 O ATOM 551 CB LYS A 39 2.713 -12.078 7.761 1.00 0.00 C ATOM 552 CG LYS A 39 3.717 -12.938 7.014 1.00 0.00 C ATOM 553 CD LYS A 39 5.091 -12.288 6.980 1.00 0.00 C ATOM 554 CE LYS A 39 5.940 -12.840 5.846 1.00 0.00 C ATOM 555 NZ LYS A 39 6.530 -14.164 6.188 1.00 0.00 N ATOM 0 H LYS A 39 0.534 -11.651 6.390 1.00 0.00 H new ATOM 0 HA LYS A 39 1.515 -13.825 8.124 1.00 0.00 H new ATOM 0 HB2 LYS A 39 2.563 -11.149 7.212 1.00 0.00 H new ATOM 0 HB3 LYS A 39 3.128 -11.811 8.733 1.00 0.00 H new ATOM 0 HG2 LYS A 39 3.787 -13.915 7.492 1.00 0.00 H new ATOM 0 HG3 LYS A 39 3.367 -13.106 5.995 1.00 0.00 H new ATOM 0 HD2 LYS A 39 4.982 -11.210 6.863 1.00 0.00 H new ATOM 0 HD3 LYS A 39 5.598 -12.456 7.930 1.00 0.00 H new ATOM 0 HE2 LYS A 39 5.329 -12.936 4.948 1.00 0.00 H new ATOM 0 HE3 LYS A 39 6.739 -12.135 5.614 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 7.101 -14.506 5.389 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 7.133 -14.068 7.030 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 5.768 -14.844 6.384 1.00 0.00 H new ATOM 569 N PRO A 40 1.053 -12.696 10.384 1.00 0.00 N ATOM 570 CA PRO A 40 0.488 -12.247 11.660 1.00 0.00 C ATOM 571 C PRO A 40 0.925 -10.832 12.022 1.00 0.00 C ATOM 572 O PRO A 40 1.984 -10.371 11.596 1.00 0.00 O ATOM 573 CB PRO A 40 1.048 -13.253 12.669 1.00 0.00 C ATOM 574 CG PRO A 40 2.307 -13.753 12.047 1.00 0.00 C ATOM 575 CD PRO A 40 2.065 -13.751 10.563 1.00 0.00 C ATOM 0 HA PRO A 40 -0.601 -12.210 11.633 1.00 0.00 H new ATOM 0 HB2 PRO A 40 1.243 -12.781 13.632 1.00 0.00 H new ATOM 0 HB3 PRO A 40 0.345 -14.066 12.849 1.00 0.00 H new ATOM 0 HG2 PRO A 40 3.151 -13.113 12.306 1.00 0.00 H new ATOM 0 HG3 PRO A 40 2.546 -14.755 12.402 1.00 0.00 H new ATOM 0 HD2 PRO A 40 2.977 -13.532 10.007 1.00 0.00 H new ATOM 0 HD3 PRO A 40 1.704 -14.718 10.213 1.00 0.00 H new ATOM 583 N SER A 41 0.102 -10.146 12.809 1.00 0.00 N ATOM 584 CA SER A 41 0.402 -8.781 13.225 1.00 0.00 C ATOM 585 C SER A 41 1.903 -8.590 13.419 1.00 0.00 C ATOM 586 O SER A 41 2.491 -7.641 12.902 1.00 0.00 O ATOM 587 CB SER A 41 -0.338 -8.446 14.521 1.00 0.00 C ATOM 588 OG SER A 41 0.057 -9.311 15.572 1.00 0.00 O ATOM 0 H SER A 41 -0.778 -10.513 13.171 1.00 0.00 H new ATOM 0 HA SER A 41 0.066 -8.105 12.438 1.00 0.00 H new ATOM 0 HB2 SER A 41 -0.137 -7.412 14.802 1.00 0.00 H new ATOM 0 HB3 SER A 41 -1.413 -8.529 14.362 1.00 0.00 H new ATOM 0 HG SER A 41 -0.429 -9.075 16.390 1.00 0.00 H new ATOM 594 N GLY A 42 2.517 -9.500 14.169 1.00 0.00 N ATOM 595 CA GLY A 42 3.944 -9.415 14.420 1.00 0.00 C ATOM 596 C GLY A 42 4.278 -8.471 15.558 1.00 0.00 C ATOM 597 O GLY A 42 3.479 -8.259 16.471 1.00 0.00 O ATOM 0 H GLY A 42 2.052 -10.295 14.607 1.00 0.00 H new ATOM 0 HA2 GLY A 42 4.329 -10.408 14.651 1.00 0.00 H new ATOM 0 HA3 GLY A 42 4.450 -9.080 13.514 1.00 0.00 H new ATOM 601 N PRO A 43 5.484 -7.888 15.514 1.00 0.00 N ATOM 602 CA PRO A 43 5.950 -6.953 16.543 1.00 0.00 C ATOM 603 C PRO A 43 5.199 -5.627 16.505 1.00 0.00 C ATOM 604 O PRO A 43 4.832 -5.080 17.545 1.00 0.00 O ATOM 605 CB PRO A 43 7.424 -6.743 16.191 1.00 0.00 C ATOM 606 CG PRO A 43 7.509 -7.026 14.731 1.00 0.00 C ATOM 607 CD PRO A 43 6.487 -8.095 14.456 1.00 0.00 C ATOM 0 HA PRO A 43 5.789 -7.341 17.549 1.00 0.00 H new ATOM 0 HB2 PRO A 43 7.744 -5.726 16.416 1.00 0.00 H new ATOM 0 HB3 PRO A 43 8.067 -7.413 16.762 1.00 0.00 H new ATOM 0 HG2 PRO A 43 7.302 -6.129 14.147 1.00 0.00 H new ATOM 0 HG3 PRO A 43 8.509 -7.362 14.456 1.00 0.00 H new ATOM 0 HD2 PRO A 43 6.051 -7.988 13.463 1.00 0.00 H new ATOM 0 HD3 PRO A 43 6.925 -9.092 14.507 1.00 0.00 H new ATOM 615 N SER A 44 4.972 -5.115 15.299 1.00 0.00 N ATOM 616 CA SER A 44 4.267 -3.851 15.125 1.00 0.00 C ATOM 617 C SER A 44 3.104 -4.007 14.151 1.00 0.00 C ATOM 618 O SER A 44 3.214 -4.703 13.142 1.00 0.00 O ATOM 619 CB SER A 44 5.228 -2.772 14.622 1.00 0.00 C ATOM 620 OG SER A 44 5.449 -2.897 13.228 1.00 0.00 O ATOM 0 H SER A 44 5.266 -5.557 14.428 1.00 0.00 H new ATOM 0 HA SER A 44 3.868 -3.549 16.094 1.00 0.00 H new ATOM 0 HB2 SER A 44 4.820 -1.786 14.842 1.00 0.00 H new ATOM 0 HB3 SER A 44 6.177 -2.850 15.152 1.00 0.00 H new ATOM 0 HG SER A 44 6.065 -2.195 12.930 1.00 0.00 H new ATOM 626 N SER A 45 1.988 -3.354 14.461 1.00 0.00 N ATOM 627 CA SER A 45 0.802 -3.422 13.615 1.00 0.00 C ATOM 628 C SER A 45 0.994 -2.602 12.343 1.00 0.00 C ATOM 629 O SER A 45 2.020 -1.948 12.161 1.00 0.00 O ATOM 630 CB SER A 45 -0.424 -2.919 14.379 1.00 0.00 C ATOM 631 OG SER A 45 -0.925 -3.916 15.253 1.00 0.00 O ATOM 0 H SER A 45 1.881 -2.772 15.292 1.00 0.00 H new ATOM 0 HA SER A 45 0.645 -4.464 13.335 1.00 0.00 H new ATOM 0 HB2 SER A 45 -0.160 -2.029 14.951 1.00 0.00 H new ATOM 0 HB3 SER A 45 -1.201 -2.626 13.673 1.00 0.00 H new ATOM 0 HG SER A 45 -1.707 -3.569 15.731 1.00 0.00 H new ATOM 637 N GLY A 46 -0.003 -2.644 11.464 1.00 0.00 N ATOM 638 CA GLY A 46 0.075 -1.902 10.219 1.00 0.00 C ATOM 639 C GLY A 46 -0.857 -0.707 10.198 1.00 0.00 C ATOM 640 O GLY A 46 -1.897 -0.769 9.544 1.00 0.00 O ATOM 0 H GLY A 46 -0.863 -3.178 11.592 1.00 0.00 H new ATOM 0 HA2 GLY A 46 1.099 -1.563 10.065 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -0.170 -2.564 9.389 1.00 0.00 H new TER 644 GLY A 46 HETATM 645 ZN ZN A 201 -2.547 0.414 3.758 1.00 0.00 ZN