USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 308 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+ -123:sc= 0.0891 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot -20:sc= 0.368! USER MOD Single : A 11 LYS NZ :NH3+ -122:sc= 0 (180deg=-1.86) USER MOD Single : A 13 TYR OH : rot 180:sc= -0.0423 USER MOD Single : A 14 SER OG : rot 13:sc= 0.86 USER MOD Single : A 16 ASN : amide:sc= -0.352 K(o=-0.35,f=-3.4!) USER MOD Single : A 20 LYS NZ :NH3+ -143:sc= 1.23 (180deg=0.335) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -2.11! K(o=-2.1!,f=-0.97) USER MOD Single : A 29 ASN : amide:sc= -1.34 K(o=-1.3,f=-0.75) USER MOD Single : A 30 GLN : amide:sc= 0 K(o=0,f=-0.91) USER MOD Single : A 36 THR OG1 : rot -48:sc= 0.87 USER MOD Single : A 37 GLN : amide:sc=-0.00783 K(o=-0.0078,f=-0.54) USER MOD Single : A 39 THR OG1 : rot -69:sc= 1.1 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot -58:sc= 0.0132 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -16.058 -7.680 -16.044 1.00 0.00 N ATOM 2 CA GLY A 1 -15.292 -7.195 -14.912 1.00 0.00 C ATOM 3 C GLY A 1 -13.878 -7.741 -14.893 1.00 0.00 C ATOM 4 O GLY A 1 -13.476 -8.477 -15.794 1.00 0.00 O ATOM 0 H1 GLY A 1 -16.410 -6.872 -16.597 1.00 0.00 H new ATOM 0 H2 GLY A 1 -15.451 -8.273 -16.645 1.00 0.00 H new ATOM 0 H3 GLY A 1 -16.863 -8.243 -15.703 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -15.257 -6.106 -14.940 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -15.798 -7.474 -13.988 1.00 0.00 H new ATOM 8 N SER A 2 -13.119 -7.378 -13.863 1.00 0.00 N ATOM 9 CA SER A 2 -11.739 -7.832 -13.733 1.00 0.00 C ATOM 10 C SER A 2 -10.909 -7.398 -14.937 1.00 0.00 C ATOM 11 O SER A 2 -10.103 -8.168 -15.460 1.00 0.00 O ATOM 12 CB SER A 2 -11.692 -9.354 -13.589 1.00 0.00 C ATOM 13 OG SER A 2 -12.252 -9.767 -12.354 1.00 0.00 O ATOM 0 H SER A 2 -13.436 -6.771 -13.107 1.00 0.00 H new ATOM 0 HA SER A 2 -11.315 -7.376 -12.838 1.00 0.00 H new ATOM 0 HB2 SER A 2 -12.236 -9.817 -14.412 1.00 0.00 H new ATOM 0 HB3 SER A 2 -10.660 -9.697 -13.657 1.00 0.00 H new ATOM 0 HG SER A 2 -12.212 -10.744 -12.287 1.00 0.00 H new ATOM 19 N SER A 3 -11.112 -6.158 -15.372 1.00 0.00 N ATOM 20 CA SER A 3 -10.385 -5.622 -16.517 1.00 0.00 C ATOM 21 C SER A 3 -10.188 -4.115 -16.378 1.00 0.00 C ATOM 22 O SER A 3 -11.090 -3.397 -15.948 1.00 0.00 O ATOM 23 CB SER A 3 -11.135 -5.931 -17.814 1.00 0.00 C ATOM 24 OG SER A 3 -10.536 -5.275 -18.918 1.00 0.00 O ATOM 0 H SER A 3 -11.773 -5.507 -14.949 1.00 0.00 H new ATOM 0 HA SER A 3 -9.405 -6.098 -16.549 1.00 0.00 H new ATOM 0 HB2 SER A 3 -11.142 -7.007 -17.986 1.00 0.00 H new ATOM 0 HB3 SER A 3 -12.175 -5.617 -17.720 1.00 0.00 H new ATOM 0 HG SER A 3 -11.033 -5.490 -19.735 1.00 0.00 H new ATOM 30 N GLY A 4 -9.000 -3.644 -16.744 1.00 0.00 N ATOM 31 CA GLY A 4 -8.704 -2.226 -16.653 1.00 0.00 C ATOM 32 C GLY A 4 -7.346 -1.956 -16.036 1.00 0.00 C ATOM 33 O GLY A 4 -6.842 -2.759 -15.251 1.00 0.00 O ATOM 0 H GLY A 4 -8.237 -4.219 -17.102 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -8.741 -1.786 -17.649 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -9.474 -1.735 -16.058 1.00 0.00 H new ATOM 37 N SER A 5 -6.751 -0.822 -16.394 1.00 0.00 N ATOM 38 CA SER A 5 -5.439 -0.451 -15.874 1.00 0.00 C ATOM 39 C SER A 5 -5.551 0.085 -14.450 1.00 0.00 C ATOM 40 O SER A 5 -6.353 0.977 -14.172 1.00 0.00 O ATOM 41 CB SER A 5 -4.789 0.599 -16.777 1.00 0.00 C ATOM 42 OG SER A 5 -3.377 0.567 -16.661 1.00 0.00 O ATOM 0 H SER A 5 -7.156 -0.145 -17.041 1.00 0.00 H new ATOM 0 HA SER A 5 -4.815 -1.344 -15.859 1.00 0.00 H new ATOM 0 HB2 SER A 5 -5.076 0.420 -17.813 1.00 0.00 H new ATOM 0 HB3 SER A 5 -5.157 1.590 -16.511 1.00 0.00 H new ATOM 0 HG SER A 5 -2.985 1.246 -17.249 1.00 0.00 H new ATOM 48 N SER A 6 -4.741 -0.466 -13.552 1.00 0.00 N ATOM 49 CA SER A 6 -4.751 -0.048 -12.155 1.00 0.00 C ATOM 50 C SER A 6 -4.020 1.281 -11.982 1.00 0.00 C ATOM 51 O SER A 6 -4.616 2.282 -11.588 1.00 0.00 O ATOM 52 CB SER A 6 -4.102 -1.118 -11.276 1.00 0.00 C ATOM 53 OG SER A 6 -4.194 -0.775 -9.904 1.00 0.00 O ATOM 0 H SER A 6 -4.069 -1.203 -13.767 1.00 0.00 H new ATOM 0 HA SER A 6 -5.788 0.084 -11.847 1.00 0.00 H new ATOM 0 HB2 SER A 6 -4.588 -2.078 -11.448 1.00 0.00 H new ATOM 0 HB3 SER A 6 -3.055 -1.237 -11.555 1.00 0.00 H new ATOM 0 HG SER A 6 -3.774 -1.475 -9.363 1.00 0.00 H new ATOM 59 N GLY A 7 -2.724 1.280 -12.279 1.00 0.00 N ATOM 60 CA GLY A 7 -1.933 2.489 -12.149 1.00 0.00 C ATOM 61 C GLY A 7 -1.785 2.933 -10.707 1.00 0.00 C ATOM 62 O GLY A 7 -2.497 3.827 -10.249 1.00 0.00 O ATOM 0 H GLY A 7 -2.208 0.464 -12.607 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.945 2.321 -12.577 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -2.399 3.288 -12.726 1.00 0.00 H new ATOM 66 N THR A 8 -0.858 2.307 -9.989 1.00 0.00 N ATOM 67 CA THR A 8 -0.621 2.641 -8.590 1.00 0.00 C ATOM 68 C THR A 8 0.496 3.669 -8.452 1.00 0.00 C ATOM 69 O THR A 8 0.716 4.220 -7.374 1.00 0.00 O ATOM 70 CB THR A 8 -0.257 1.390 -7.768 1.00 0.00 C ATOM 71 OG1 THR A 8 0.084 1.766 -6.429 1.00 0.00 O ATOM 72 CG2 THR A 8 0.908 0.646 -8.403 1.00 0.00 C ATOM 0 H THR A 8 -0.259 1.566 -10.353 1.00 0.00 H new ATOM 0 HA THR A 8 -1.549 3.063 -8.204 1.00 0.00 H new ATOM 0 HB THR A 8 -1.124 0.729 -7.750 1.00 0.00 H new ATOM 0 HG1 THR A 8 0.325 2.716 -6.407 1.00 0.00 H new ATOM 0 HG21 THR A 8 1.147 -0.234 -7.805 1.00 0.00 H new ATOM 0 HG22 THR A 8 0.635 0.336 -9.412 1.00 0.00 H new ATOM 0 HG23 THR A 8 1.778 1.302 -8.448 1.00 0.00 H new ATOM 80 N GLY A 9 1.200 3.923 -9.551 1.00 0.00 N ATOM 81 CA GLY A 9 2.286 4.886 -9.531 1.00 0.00 C ATOM 82 C GLY A 9 3.431 4.449 -8.639 1.00 0.00 C ATOM 83 O GLY A 9 3.841 3.290 -8.669 1.00 0.00 O ATOM 0 H GLY A 9 1.038 3.479 -10.455 1.00 0.00 H new ATOM 0 HA2 GLY A 9 2.656 5.033 -10.546 1.00 0.00 H new ATOM 0 HA3 GLY A 9 1.908 5.849 -9.187 1.00 0.00 H new ATOM 87 N GLU A 10 3.948 5.381 -7.844 1.00 0.00 N ATOM 88 CA GLU A 10 5.055 5.085 -6.942 1.00 0.00 C ATOM 89 C GLU A 10 4.780 5.635 -5.545 1.00 0.00 C ATOM 90 O GLU A 10 5.135 6.772 -5.232 1.00 0.00 O ATOM 91 CB GLU A 10 6.358 5.674 -7.487 1.00 0.00 C ATOM 92 CG GLU A 10 7.032 4.799 -8.530 1.00 0.00 C ATOM 93 CD GLU A 10 6.386 4.919 -9.897 1.00 0.00 C ATOM 94 OE1 GLU A 10 6.760 5.842 -10.650 1.00 0.00 O ATOM 95 OE2 GLU A 10 5.508 4.089 -10.213 1.00 0.00 O ATOM 0 H GLU A 10 3.619 6.346 -7.806 1.00 0.00 H new ATOM 0 HA GLU A 10 5.155 4.002 -6.874 1.00 0.00 H new ATOM 0 HB2 GLU A 10 6.151 6.651 -7.924 1.00 0.00 H new ATOM 0 HB3 GLU A 10 7.048 5.835 -6.659 1.00 0.00 H new ATOM 0 HG2 GLU A 10 8.084 5.073 -8.604 1.00 0.00 H new ATOM 0 HG3 GLU A 10 6.996 3.759 -8.205 1.00 0.00 H new ATOM 102 N LYS A 11 4.145 4.821 -4.709 1.00 0.00 N ATOM 103 CA LYS A 11 3.821 5.224 -3.346 1.00 0.00 C ATOM 104 C LYS A 11 5.009 4.996 -2.416 1.00 0.00 C ATOM 105 O LYS A 11 5.727 4.002 -2.519 1.00 0.00 O ATOM 106 CB LYS A 11 2.605 4.446 -2.837 1.00 0.00 C ATOM 107 CG LYS A 11 1.281 5.134 -3.121 1.00 0.00 C ATOM 108 CD LYS A 11 0.758 4.788 -4.505 1.00 0.00 C ATOM 109 CE LYS A 11 -0.759 4.867 -4.563 1.00 0.00 C ATOM 110 NZ LYS A 11 -1.244 6.274 -4.513 1.00 0.00 N ATOM 0 H LYS A 11 3.844 3.877 -4.952 1.00 0.00 H new ATOM 0 HA LYS A 11 3.586 6.288 -3.354 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.598 3.458 -3.297 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.704 4.296 -1.762 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.548 4.839 -2.370 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.406 6.214 -3.038 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.187 5.471 -5.238 1.00 0.00 H new ATOM 0 HD3 LYS A 11 1.082 3.783 -4.777 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.112 4.394 -5.479 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.184 4.307 -3.730 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.882 6.393 -3.700 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.433 6.917 -4.414 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.757 6.496 -5.390 1.00 0.00 H new ATOM 124 N PRO A 12 5.220 5.938 -1.484 1.00 0.00 N ATOM 125 CA PRO A 12 6.319 5.860 -0.516 1.00 0.00 C ATOM 126 C PRO A 12 6.110 4.752 0.510 1.00 0.00 C ATOM 127 O PRO A 12 7.066 4.117 0.956 1.00 0.00 O ATOM 128 CB PRO A 12 6.289 7.232 0.164 1.00 0.00 C ATOM 129 CG PRO A 12 4.883 7.700 0.012 1.00 0.00 C ATOM 130 CD PRO A 12 4.403 7.149 -1.303 1.00 0.00 C ATOM 0 HA PRO A 12 7.270 5.627 -0.996 1.00 0.00 H new ATOM 0 HB2 PRO A 12 6.571 7.159 1.214 1.00 0.00 H new ATOM 0 HB3 PRO A 12 6.989 7.922 -0.307 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.262 7.344 0.834 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.831 8.789 0.021 1.00 0.00 H new ATOM 0 HD2 PRO A 12 3.339 6.915 -1.276 1.00 0.00 H new ATOM 0 HD3 PRO A 12 4.553 7.860 -2.115 1.00 0.00 H new ATOM 138 N TYR A 13 4.855 4.525 0.882 1.00 0.00 N ATOM 139 CA TYR A 13 4.522 3.494 1.857 1.00 0.00 C ATOM 140 C TYR A 13 3.957 2.255 1.170 1.00 0.00 C ATOM 141 O TYR A 13 3.322 2.349 0.119 1.00 0.00 O ATOM 142 CB TYR A 13 3.513 4.031 2.874 1.00 0.00 C ATOM 143 CG TYR A 13 3.935 5.334 3.515 1.00 0.00 C ATOM 144 CD1 TYR A 13 4.723 5.344 4.660 1.00 0.00 C ATOM 145 CD2 TYR A 13 3.545 6.554 2.977 1.00 0.00 C ATOM 146 CE1 TYR A 13 5.110 6.532 5.249 1.00 0.00 C ATOM 147 CE2 TYR A 13 3.929 7.747 3.559 1.00 0.00 C ATOM 148 CZ TYR A 13 4.711 7.731 4.695 1.00 0.00 C ATOM 149 OH TYR A 13 5.094 8.916 5.279 1.00 0.00 O ATOM 0 H TYR A 13 4.052 5.041 0.523 1.00 0.00 H new ATOM 0 HA TYR A 13 5.438 3.213 2.377 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.552 4.173 2.380 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.363 3.284 3.654 1.00 0.00 H new ATOM 0 HD1 TYR A 13 5.038 4.408 5.096 1.00 0.00 H new ATOM 0 HD2 TYR A 13 2.931 6.570 2.089 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.722 6.522 6.139 1.00 0.00 H new ATOM 0 HE2 TYR A 13 3.619 8.687 3.127 1.00 0.00 H new ATOM 0 HH TYR A 13 4.730 9.667 4.765 1.00 0.00 H new ATOM 159 N SER A 14 4.192 1.093 1.771 1.00 0.00 N ATOM 160 CA SER A 14 3.710 -0.166 1.216 1.00 0.00 C ATOM 161 C SER A 14 3.639 -1.243 2.294 1.00 0.00 C ATOM 162 O SER A 14 4.518 -1.339 3.151 1.00 0.00 O ATOM 163 CB SER A 14 4.621 -0.628 0.077 1.00 0.00 C ATOM 164 OG SER A 14 4.407 0.143 -1.093 1.00 0.00 O ATOM 0 H SER A 14 4.713 0.997 2.642 1.00 0.00 H new ATOM 0 HA SER A 14 2.706 -0.001 0.825 1.00 0.00 H new ATOM 0 HB2 SER A 14 5.663 -0.546 0.385 1.00 0.00 H new ATOM 0 HB3 SER A 14 4.434 -1.680 -0.138 1.00 0.00 H new ATOM 0 HG SER A 14 3.878 0.937 -0.869 1.00 0.00 H new ATOM 170 N CYS A 15 2.586 -2.053 2.245 1.00 0.00 N ATOM 171 CA CYS A 15 2.398 -3.123 3.216 1.00 0.00 C ATOM 172 C CYS A 15 3.195 -4.363 2.821 1.00 0.00 C ATOM 173 O CYS A 15 3.101 -4.840 1.691 1.00 0.00 O ATOM 174 CB CYS A 15 0.914 -3.475 3.337 1.00 0.00 C ATOM 175 SG CYS A 15 0.585 -4.998 4.281 1.00 0.00 S ATOM 0 H CYS A 15 1.850 -1.988 1.542 1.00 0.00 H new ATOM 0 HA CYS A 15 2.762 -2.771 4.181 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.393 -2.645 3.814 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.494 -3.583 2.337 1.00 0.00 H new ATOM 180 N ASN A 16 3.980 -4.880 3.761 1.00 0.00 N ATOM 181 CA ASN A 16 4.794 -6.064 3.511 1.00 0.00 C ATOM 182 C ASN A 16 4.183 -7.294 4.175 1.00 0.00 C ATOM 183 O ASN A 16 4.894 -8.129 4.733 1.00 0.00 O ATOM 184 CB ASN A 16 6.218 -5.847 4.026 1.00 0.00 C ATOM 185 CG ASN A 16 6.304 -5.923 5.538 1.00 0.00 C ATOM 186 OD1 ASN A 16 5.448 -5.393 6.247 1.00 0.00 O ATOM 187 ND2 ASN A 16 7.341 -6.584 6.039 1.00 0.00 N ATOM 0 H ASN A 16 4.070 -4.498 4.702 1.00 0.00 H new ATOM 0 HA ASN A 16 4.826 -6.232 2.435 1.00 0.00 H new ATOM 0 HB2 ASN A 16 6.878 -6.597 3.589 1.00 0.00 H new ATOM 0 HB3 ASN A 16 6.577 -4.873 3.693 1.00 0.00 H new ATOM 0 HD21 ASN A 16 7.452 -6.668 7.049 1.00 0.00 H new ATOM 0 HD22 ASN A 16 8.026 -7.008 5.413 1.00 0.00 H new ATOM 194 N VAL A 17 2.859 -7.399 4.109 1.00 0.00 N ATOM 195 CA VAL A 17 2.152 -8.528 4.702 1.00 0.00 C ATOM 196 C VAL A 17 1.222 -9.187 3.689 1.00 0.00 C ATOM 197 O VAL A 17 1.319 -10.386 3.430 1.00 0.00 O ATOM 198 CB VAL A 17 1.330 -8.093 5.930 1.00 0.00 C ATOM 199 CG1 VAL A 17 0.574 -9.277 6.514 1.00 0.00 C ATOM 200 CG2 VAL A 17 2.232 -7.457 6.976 1.00 0.00 C ATOM 0 H VAL A 17 2.255 -6.716 3.651 1.00 0.00 H new ATOM 0 HA VAL A 17 2.909 -9.246 5.017 1.00 0.00 H new ATOM 0 HB VAL A 17 0.600 -7.349 5.612 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -0.001 -8.950 7.381 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -0.102 -9.683 5.762 1.00 0.00 H new ATOM 0 HG13 VAL A 17 1.283 -10.047 6.818 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.635 -7.156 7.837 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.987 -8.177 7.292 1.00 0.00 H new ATOM 0 HG23 VAL A 17 2.722 -6.582 6.550 1.00 0.00 H new ATOM 210 N CYS A 18 0.320 -8.395 3.119 1.00 0.00 N ATOM 211 CA CYS A 18 -0.628 -8.900 2.134 1.00 0.00 C ATOM 212 C CYS A 18 -0.276 -8.402 0.735 1.00 0.00 C ATOM 213 O CYS A 18 -0.268 -9.172 -0.225 1.00 0.00 O ATOM 214 CB CYS A 18 -2.051 -8.469 2.497 1.00 0.00 C ATOM 215 SG CYS A 18 -2.347 -6.678 2.345 1.00 0.00 S ATOM 0 H CYS A 18 0.226 -7.400 3.323 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.573 -9.989 2.138 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.755 -8.999 1.855 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.262 -8.776 3.522 1.00 0.00 H new ATOM 220 N GLY A 19 0.015 -7.109 0.628 1.00 0.00 N ATOM 221 CA GLY A 19 0.364 -6.531 -0.656 1.00 0.00 C ATOM 222 C GLY A 19 -0.456 -5.298 -0.979 1.00 0.00 C ATOM 223 O GLY A 19 -1.255 -5.302 -1.916 1.00 0.00 O ATOM 0 H GLY A 19 0.015 -6.452 1.408 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.422 -6.270 -0.658 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.218 -7.276 -1.438 1.00 0.00 H new ATOM 227 N LYS A 20 -0.261 -4.239 -0.201 1.00 0.00 N ATOM 228 CA LYS A 20 -0.988 -2.992 -0.407 1.00 0.00 C ATOM 229 C LYS A 20 -0.033 -1.804 -0.441 1.00 0.00 C ATOM 230 O LYS A 20 1.139 -1.927 -0.085 1.00 0.00 O ATOM 231 CB LYS A 20 -2.026 -2.794 0.700 1.00 0.00 C ATOM 232 CG LYS A 20 -3.176 -1.885 0.300 1.00 0.00 C ATOM 233 CD LYS A 20 -4.405 -2.130 1.160 1.00 0.00 C ATOM 234 CE LYS A 20 -5.595 -1.317 0.674 1.00 0.00 C ATOM 235 NZ LYS A 20 -5.400 0.142 0.899 1.00 0.00 N ATOM 0 H LYS A 20 0.396 -4.219 0.579 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.498 -3.053 -1.368 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.426 -3.766 0.990 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.533 -2.377 1.578 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.867 -0.844 0.393 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -3.425 -2.051 -0.748 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -4.656 -3.191 1.144 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.184 -1.870 2.195 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -5.752 -1.503 -0.389 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -6.496 -1.647 1.192 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -6.306 0.576 1.166 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -4.709 0.286 1.662 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -5.049 0.584 0.026 1.00 0.00 H new ATOM 249 N ALA A 21 -0.541 -0.653 -0.869 1.00 0.00 N ATOM 250 CA ALA A 21 0.266 0.558 -0.945 1.00 0.00 C ATOM 251 C ALA A 21 -0.520 1.773 -0.466 1.00 0.00 C ATOM 252 O ALA A 21 -1.744 1.823 -0.592 1.00 0.00 O ATOM 253 CB ALA A 21 0.760 0.774 -2.368 1.00 0.00 C ATOM 0 H ALA A 21 -1.509 -0.534 -1.169 1.00 0.00 H new ATOM 0 HA ALA A 21 1.127 0.433 -0.288 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.361 1.682 -2.410 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.367 -0.078 -2.676 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.094 0.873 -3.038 1.00 0.00 H new ATOM 259 N PHE A 22 0.190 2.751 0.086 1.00 0.00 N ATOM 260 CA PHE A 22 -0.442 3.966 0.586 1.00 0.00 C ATOM 261 C PHE A 22 0.421 5.190 0.291 1.00 0.00 C ATOM 262 O PHE A 22 1.606 5.067 -0.018 1.00 0.00 O ATOM 263 CB PHE A 22 -0.690 3.855 2.092 1.00 0.00 C ATOM 264 CG PHE A 22 -1.485 2.641 2.480 1.00 0.00 C ATOM 265 CD1 PHE A 22 -0.874 1.404 2.597 1.00 0.00 C ATOM 266 CD2 PHE A 22 -2.845 2.738 2.728 1.00 0.00 C ATOM 267 CE1 PHE A 22 -1.604 0.285 2.953 1.00 0.00 C ATOM 268 CE2 PHE A 22 -3.580 1.624 3.085 1.00 0.00 C ATOM 269 CZ PHE A 22 -2.958 0.396 3.199 1.00 0.00 C ATOM 0 H PHE A 22 1.203 2.726 0.198 1.00 0.00 H new ATOM 0 HA PHE A 22 -1.397 4.085 0.075 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.269 3.832 2.609 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -1.215 4.748 2.433 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.185 1.312 2.408 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.336 3.696 2.641 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.116 -0.675 3.039 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.639 1.713 3.275 1.00 0.00 H new ATOM 0 HZ PHE A 22 -3.530 -0.476 3.480 1.00 0.00 H new ATOM 279 N VAL A 23 -0.183 6.370 0.388 1.00 0.00 N ATOM 280 CA VAL A 23 0.529 7.616 0.132 1.00 0.00 C ATOM 281 C VAL A 23 1.124 8.183 1.416 1.00 0.00 C ATOM 282 O VAL A 23 2.230 8.724 1.415 1.00 0.00 O ATOM 283 CB VAL A 23 -0.397 8.672 -0.501 1.00 0.00 C ATOM 284 CG1 VAL A 23 0.366 9.961 -0.768 1.00 0.00 C ATOM 285 CG2 VAL A 23 -1.018 8.135 -1.782 1.00 0.00 C ATOM 0 H VAL A 23 -1.164 6.489 0.642 1.00 0.00 H new ATOM 0 HA VAL A 23 1.333 7.383 -0.566 1.00 0.00 H new ATOM 0 HB VAL A 23 -1.201 8.893 0.201 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -0.305 10.695 -1.215 1.00 0.00 H new ATOM 0 HG12 VAL A 23 0.759 10.353 0.170 1.00 0.00 H new ATOM 0 HG13 VAL A 23 1.192 9.760 -1.451 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -1.669 8.893 -2.216 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -0.229 7.884 -2.491 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -1.601 7.242 -1.557 1.00 0.00 H new ATOM 295 N LEU A 24 0.383 8.055 2.511 1.00 0.00 N ATOM 296 CA LEU A 24 0.837 8.555 3.805 1.00 0.00 C ATOM 297 C LEU A 24 1.158 7.402 4.751 1.00 0.00 C ATOM 298 O LEU A 24 0.844 6.246 4.467 1.00 0.00 O ATOM 299 CB LEU A 24 -0.228 9.459 4.427 1.00 0.00 C ATOM 300 CG LEU A 24 -0.754 10.587 3.538 1.00 0.00 C ATOM 301 CD1 LEU A 24 -1.952 11.263 4.187 1.00 0.00 C ATOM 302 CD2 LEU A 24 0.346 11.600 3.257 1.00 0.00 C ATOM 0 H LEU A 24 -0.534 7.610 2.529 1.00 0.00 H new ATOM 0 HA LEU A 24 1.747 9.134 3.645 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.071 8.838 4.729 1.00 0.00 H new ATOM 0 HB3 LEU A 24 0.184 9.901 5.334 1.00 0.00 H new ATOM 0 HG LEU A 24 -1.076 10.157 2.589 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -2.313 12.063 3.540 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.746 10.531 4.337 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -1.657 11.680 5.150 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -0.045 12.396 2.623 1.00 0.00 H new ATOM 0 HD22 LEU A 24 0.698 12.025 4.197 1.00 0.00 H new ATOM 0 HD23 LEU A 24 1.174 11.106 2.749 1.00 0.00 H new ATOM 314 N SER A 25 1.783 7.725 5.879 1.00 0.00 N ATOM 315 CA SER A 25 2.148 6.717 6.867 1.00 0.00 C ATOM 316 C SER A 25 0.945 6.338 7.725 1.00 0.00 C ATOM 317 O SER A 25 0.700 5.160 7.984 1.00 0.00 O ATOM 318 CB SER A 25 3.282 7.230 7.756 1.00 0.00 C ATOM 319 OG SER A 25 3.839 6.181 8.528 1.00 0.00 O ATOM 0 H SER A 25 2.047 8.677 6.131 1.00 0.00 H new ATOM 0 HA SER A 25 2.488 5.828 6.335 1.00 0.00 H new ATOM 0 HB2 SER A 25 4.057 7.682 7.137 1.00 0.00 H new ATOM 0 HB3 SER A 25 2.906 8.011 8.416 1.00 0.00 H new ATOM 0 HG SER A 25 4.563 6.534 9.086 1.00 0.00 H new ATOM 325 N ALA A 26 0.198 7.345 8.164 1.00 0.00 N ATOM 326 CA ALA A 26 -0.980 7.119 8.992 1.00 0.00 C ATOM 327 C ALA A 26 -1.925 6.115 8.339 1.00 0.00 C ATOM 328 O ALA A 26 -2.416 5.194 8.993 1.00 0.00 O ATOM 329 CB ALA A 26 -1.702 8.433 9.254 1.00 0.00 C ATOM 0 H ALA A 26 0.388 8.326 7.960 1.00 0.00 H new ATOM 0 HA ALA A 26 -0.650 6.703 9.944 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -2.580 8.249 9.874 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -1.031 9.120 9.770 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -2.013 8.873 8.306 1.00 0.00 H new ATOM 335 N HIS A 27 -2.176 6.300 7.047 1.00 0.00 N ATOM 336 CA HIS A 27 -3.063 5.410 6.306 1.00 0.00 C ATOM 337 C HIS A 27 -2.571 3.967 6.381 1.00 0.00 C ATOM 338 O HIS A 27 -3.358 3.042 6.590 1.00 0.00 O ATOM 339 CB HIS A 27 -3.160 5.852 4.846 1.00 0.00 C ATOM 340 CG HIS A 27 -3.887 7.149 4.660 1.00 0.00 C ATOM 341 ND1 HIS A 27 -3.715 7.956 3.556 1.00 0.00 N ATOM 342 CD2 HIS A 27 -4.793 7.776 5.446 1.00 0.00 C ATOM 343 CE1 HIS A 27 -4.482 9.025 3.670 1.00 0.00 C ATOM 344 NE2 HIS A 27 -5.147 8.940 4.808 1.00 0.00 N ATOM 0 H HIS A 27 -1.778 7.057 6.492 1.00 0.00 H new ATOM 0 HA HIS A 27 -4.052 5.463 6.760 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -2.155 5.946 4.436 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -3.666 5.076 4.273 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -5.168 7.427 6.397 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -4.553 9.831 2.955 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -5.815 9.627 5.157 1.00 0.00 H new ATOM 352 N LEU A 28 -1.267 3.782 6.209 1.00 0.00 N ATOM 353 CA LEU A 28 -0.671 2.452 6.257 1.00 0.00 C ATOM 354 C LEU A 28 -0.878 1.810 7.625 1.00 0.00 C ATOM 355 O LEU A 28 -1.333 0.672 7.725 1.00 0.00 O ATOM 356 CB LEU A 28 0.824 2.530 5.939 1.00 0.00 C ATOM 357 CG LEU A 28 1.648 1.287 6.277 1.00 0.00 C ATOM 358 CD1 LEU A 28 1.262 0.128 5.370 1.00 0.00 C ATOM 359 CD2 LEU A 28 3.135 1.585 6.161 1.00 0.00 C ATOM 0 H LEU A 28 -0.602 4.536 6.035 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.165 1.833 5.508 1.00 0.00 H new ATOM 0 HB2 LEU A 28 0.938 2.739 4.875 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.246 3.379 6.478 1.00 0.00 H new ATOM 0 HG LEU A 28 1.435 1.002 7.307 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.859 -0.748 5.625 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.205 -0.102 5.503 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.446 0.402 4.331 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.706 0.689 6.405 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.365 1.896 5.142 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.401 2.384 6.853 1.00 0.00 H new ATOM 371 N ASN A 29 -0.544 2.551 8.677 1.00 0.00 N ATOM 372 CA ASN A 29 -0.695 2.055 10.040 1.00 0.00 C ATOM 373 C ASN A 29 -2.084 1.459 10.251 1.00 0.00 C ATOM 374 O ASN A 29 -2.220 0.311 10.672 1.00 0.00 O ATOM 375 CB ASN A 29 -0.453 3.182 11.045 1.00 0.00 C ATOM 376 CG ASN A 29 0.853 3.911 10.794 1.00 0.00 C ATOM 377 OD1 ASN A 29 1.842 3.308 10.377 1.00 0.00 O ATOM 378 ND2 ASN A 29 0.862 5.214 11.047 1.00 0.00 N ATOM 0 H ASN A 29 -0.167 3.497 8.612 1.00 0.00 H new ATOM 0 HA ASN A 29 0.045 1.271 10.199 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -1.278 3.893 10.995 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -0.448 2.770 12.054 1.00 0.00 H new ATOM 0 HD21 ASN A 29 1.712 5.757 10.897 1.00 0.00 H new ATOM 0 HD22 ASN A 29 0.019 5.672 11.392 1.00 0.00 H new ATOM 385 N GLN A 30 -3.111 2.248 9.954 1.00 0.00 N ATOM 386 CA GLN A 30 -4.490 1.799 10.112 1.00 0.00 C ATOM 387 C GLN A 30 -4.695 0.434 9.462 1.00 0.00 C ATOM 388 O GLN A 30 -5.350 -0.442 10.028 1.00 0.00 O ATOM 389 CB GLN A 30 -5.453 2.818 9.501 1.00 0.00 C ATOM 390 CG GLN A 30 -5.584 4.095 10.314 1.00 0.00 C ATOM 391 CD GLN A 30 -6.433 5.143 9.622 1.00 0.00 C ATOM 392 OE1 GLN A 30 -6.953 4.916 8.529 1.00 0.00 O ATOM 393 NE2 GLN A 30 -6.579 6.301 10.257 1.00 0.00 N ATOM 0 H GLN A 30 -3.015 3.201 9.603 1.00 0.00 H new ATOM 0 HA GLN A 30 -4.697 1.708 11.178 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -5.113 3.070 8.497 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -6.437 2.360 9.399 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -6.022 3.860 11.284 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -4.592 4.504 10.503 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -6.130 6.447 11.161 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -7.140 7.044 9.840 1.00 0.00 H new ATOM 402 N HIS A 31 -4.131 0.261 8.271 1.00 0.00 N ATOM 403 CA HIS A 31 -4.252 -0.998 7.544 1.00 0.00 C ATOM 404 C HIS A 31 -3.677 -2.153 8.359 1.00 0.00 C ATOM 405 O HIS A 31 -4.322 -3.189 8.527 1.00 0.00 O ATOM 406 CB HIS A 31 -3.537 -0.904 6.196 1.00 0.00 C ATOM 407 CG HIS A 31 -3.499 -2.200 5.446 1.00 0.00 C ATOM 408 ND1 HIS A 31 -4.623 -2.795 4.914 1.00 0.00 N ATOM 409 CD2 HIS A 31 -2.463 -3.015 5.140 1.00 0.00 C ATOM 410 CE1 HIS A 31 -4.281 -3.921 4.314 1.00 0.00 C ATOM 411 NE2 HIS A 31 -2.975 -4.078 4.436 1.00 0.00 N ATOM 0 H HIS A 31 -3.586 0.976 7.789 1.00 0.00 H new ATOM 0 HA HIS A 31 -5.311 -1.189 7.372 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -4.034 -0.153 5.582 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.516 -0.558 6.359 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -5.571 -2.424 4.974 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.427 -2.859 5.401 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -4.954 -4.598 3.810 1.00 0.00 H new ATOM 419 N LEU A 32 -2.462 -1.968 8.861 1.00 0.00 N ATOM 420 CA LEU A 32 -1.799 -2.995 9.658 1.00 0.00 C ATOM 421 C LEU A 32 -2.781 -3.658 10.618 1.00 0.00 C ATOM 422 O LEU A 32 -2.609 -4.817 10.996 1.00 0.00 O ATOM 423 CB LEU A 32 -0.634 -2.388 10.441 1.00 0.00 C ATOM 424 CG LEU A 32 0.483 -1.762 9.605 1.00 0.00 C ATOM 425 CD1 LEU A 32 1.452 -0.999 10.495 1.00 0.00 C ATOM 426 CD2 LEU A 32 1.217 -2.832 8.809 1.00 0.00 C ATOM 0 H LEU A 32 -1.915 -1.117 8.731 1.00 0.00 H new ATOM 0 HA LEU A 32 -1.415 -3.755 8.978 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -1.031 -1.625 11.110 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -0.199 -3.166 11.068 1.00 0.00 H new ATOM 0 HG LEU A 32 0.035 -1.058 8.903 1.00 0.00 H new ATOM 0 HD11 LEU A 32 2.240 -0.560 9.883 1.00 0.00 H new ATOM 0 HD12 LEU A 32 0.917 -0.207 11.020 1.00 0.00 H new ATOM 0 HD13 LEU A 32 1.894 -1.682 11.221 1.00 0.00 H new ATOM 0 HD21 LEU A 32 2.008 -2.369 8.220 1.00 0.00 H new ATOM 0 HD22 LEU A 32 1.653 -3.560 9.493 1.00 0.00 H new ATOM 0 HD23 LEU A 32 0.516 -3.335 8.143 1.00 0.00 H new ATOM 438 N ARG A 33 -3.813 -2.916 11.007 1.00 0.00 N ATOM 439 CA ARG A 33 -4.824 -3.432 11.922 1.00 0.00 C ATOM 440 C ARG A 33 -5.311 -4.807 11.474 1.00 0.00 C ATOM 441 O ARG A 33 -5.245 -5.777 12.230 1.00 0.00 O ATOM 442 CB ARG A 33 -6.005 -2.464 12.009 1.00 0.00 C ATOM 443 CG ARG A 33 -5.678 -1.167 12.730 1.00 0.00 C ATOM 444 CD ARG A 33 -6.869 -0.221 12.742 1.00 0.00 C ATOM 445 NE ARG A 33 -7.859 -0.601 13.746 1.00 0.00 N ATOM 446 CZ ARG A 33 -8.793 0.225 14.206 1.00 0.00 C ATOM 447 NH1 ARG A 33 -8.864 1.469 13.753 1.00 0.00 N ATOM 448 NH2 ARG A 33 -9.660 -0.195 15.119 1.00 0.00 N ATOM 0 H ARG A 33 -3.971 -1.955 10.703 1.00 0.00 H new ATOM 0 HA ARG A 33 -4.370 -3.530 12.908 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -6.349 -2.233 11.001 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -6.831 -2.957 12.522 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -5.375 -1.385 13.754 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -4.832 -0.682 12.243 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -6.524 0.794 12.939 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -7.336 -0.213 11.757 1.00 0.00 H new ATOM 0 HE ARG A 33 -7.832 -1.552 14.114 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -8.201 1.794 13.050 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -9.582 2.101 14.108 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -9.610 -1.152 15.468 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -10.377 0.439 15.472 1.00 0.00 H new ATOM 462 N VAL A 34 -5.800 -4.883 10.240 1.00 0.00 N ATOM 463 CA VAL A 34 -6.298 -6.139 9.692 1.00 0.00 C ATOM 464 C VAL A 34 -5.295 -7.267 9.903 1.00 0.00 C ATOM 465 O VAL A 34 -5.649 -8.446 9.852 1.00 0.00 O ATOM 466 CB VAL A 34 -6.603 -6.013 8.187 1.00 0.00 C ATOM 467 CG1 VAL A 34 -7.554 -4.854 7.930 1.00 0.00 C ATOM 468 CG2 VAL A 34 -5.315 -5.841 7.396 1.00 0.00 C ATOM 0 H VAL A 34 -5.862 -4.090 9.601 1.00 0.00 H new ATOM 0 HA VAL A 34 -7.220 -6.373 10.224 1.00 0.00 H new ATOM 0 HB VAL A 34 -7.088 -6.931 7.854 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -7.758 -4.781 6.862 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -8.487 -5.023 8.467 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -7.099 -3.926 8.277 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -5.549 -5.754 6.335 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -4.801 -4.940 7.730 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -4.672 -6.706 7.556 1.00 0.00 H new ATOM 478 N HIS A 35 -4.040 -6.899 10.142 1.00 0.00 N ATOM 479 CA HIS A 35 -2.984 -7.880 10.362 1.00 0.00 C ATOM 480 C HIS A 35 -2.646 -7.991 11.846 1.00 0.00 C ATOM 481 O HIS A 35 -1.479 -8.096 12.222 1.00 0.00 O ATOM 482 CB HIS A 35 -1.733 -7.501 9.570 1.00 0.00 C ATOM 483 CG HIS A 35 -1.994 -7.266 8.114 1.00 0.00 C ATOM 484 ND1 HIS A 35 -2.759 -8.113 7.340 1.00 0.00 N ATOM 485 CD2 HIS A 35 -1.589 -6.271 7.291 1.00 0.00 C ATOM 486 CE1 HIS A 35 -2.812 -7.650 6.104 1.00 0.00 C ATOM 487 NE2 HIS A 35 -2.110 -6.533 6.048 1.00 0.00 N ATOM 0 H HIS A 35 -3.730 -5.928 10.188 1.00 0.00 H new ATOM 0 HA HIS A 35 -3.345 -8.849 10.016 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -1.298 -6.600 10.003 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -0.993 -8.294 9.675 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -3.213 -8.964 7.670 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -0.971 -5.428 7.562 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -3.340 -8.107 5.280 1.00 0.00 H new ATOM 495 N THR A 36 -3.677 -7.966 12.686 1.00 0.00 N ATOM 496 CA THR A 36 -3.490 -8.061 14.128 1.00 0.00 C ATOM 497 C THR A 36 -3.667 -9.496 14.612 1.00 0.00 C ATOM 498 O THR A 36 -4.263 -9.736 15.661 1.00 0.00 O ATOM 499 CB THR A 36 -4.476 -7.151 14.884 1.00 0.00 C ATOM 500 OG1 THR A 36 -4.213 -7.205 16.291 1.00 0.00 O ATOM 501 CG2 THR A 36 -5.913 -7.569 14.615 1.00 0.00 C ATOM 0 H THR A 36 -4.650 -7.881 12.392 1.00 0.00 H new ATOM 0 HA THR A 36 -2.472 -7.733 14.337 1.00 0.00 H new ATOM 0 HB THR A 36 -4.339 -6.130 14.529 1.00 0.00 H new ATOM 0 HG1 THR A 36 -4.137 -8.140 16.574 1.00 0.00 H new ATOM 0 HG21 THR A 36 -6.591 -6.912 15.160 1.00 0.00 H new ATOM 0 HG22 THR A 36 -6.119 -7.498 13.547 1.00 0.00 H new ATOM 0 HG23 THR A 36 -6.061 -8.597 14.945 1.00 0.00 H new ATOM 509 N GLN A 37 -3.145 -10.444 13.841 1.00 0.00 N ATOM 510 CA GLN A 37 -3.247 -11.856 14.192 1.00 0.00 C ATOM 511 C GLN A 37 -2.366 -12.708 13.285 1.00 0.00 C ATOM 512 O GLN A 37 -2.187 -12.396 12.108 1.00 0.00 O ATOM 513 CB GLN A 37 -4.700 -12.323 14.096 1.00 0.00 C ATOM 514 CG GLN A 37 -5.288 -12.202 12.700 1.00 0.00 C ATOM 515 CD GLN A 37 -6.382 -13.218 12.437 1.00 0.00 C ATOM 516 OE1 GLN A 37 -7.001 -13.736 13.367 1.00 0.00 O ATOM 517 NE2 GLN A 37 -6.628 -13.507 11.164 1.00 0.00 N ATOM 0 H GLN A 37 -2.647 -10.261 12.970 1.00 0.00 H new ATOM 0 HA GLN A 37 -2.901 -11.975 15.219 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -4.760 -13.363 14.418 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -5.307 -11.739 14.788 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -5.690 -11.198 12.565 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -4.495 -12.329 11.964 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -6.091 -13.054 10.425 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -7.354 -14.182 10.925 1.00 0.00 H new ATOM 526 N GLU A 38 -1.817 -13.783 13.841 1.00 0.00 N ATOM 527 CA GLU A 38 -0.953 -14.679 13.081 1.00 0.00 C ATOM 528 C GLU A 38 -1.775 -15.576 12.160 1.00 0.00 C ATOM 529 O GLU A 38 -2.708 -16.248 12.599 1.00 0.00 O ATOM 530 CB GLU A 38 -0.111 -15.537 14.028 1.00 0.00 C ATOM 531 CG GLU A 38 -0.907 -16.618 14.740 1.00 0.00 C ATOM 532 CD GLU A 38 -1.061 -17.874 13.905 1.00 0.00 C ATOM 533 OE1 GLU A 38 -0.049 -18.340 13.340 1.00 0.00 O ATOM 534 OE2 GLU A 38 -2.194 -18.392 13.816 1.00 0.00 O ATOM 0 H GLU A 38 -1.955 -14.055 14.814 1.00 0.00 H new ATOM 0 HA GLU A 38 -0.289 -14.069 12.468 1.00 0.00 H new ATOM 0 HB2 GLU A 38 0.695 -16.004 13.462 1.00 0.00 H new ATOM 0 HB3 GLU A 38 0.355 -14.891 14.772 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -0.413 -16.869 15.679 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -1.894 -16.231 14.992 1.00 0.00 H new ATOM 541 N THR A 39 -1.421 -15.580 10.878 1.00 0.00 N ATOM 542 CA THR A 39 -2.126 -16.392 9.894 1.00 0.00 C ATOM 543 C THR A 39 -1.166 -17.321 9.160 1.00 0.00 C ATOM 544 O THR A 39 -0.822 -17.085 8.001 1.00 0.00 O ATOM 545 CB THR A 39 -2.861 -15.513 8.864 1.00 0.00 C ATOM 546 OG1 THR A 39 -3.157 -16.278 7.690 1.00 0.00 O ATOM 547 CG2 THR A 39 -2.020 -14.302 8.488 1.00 0.00 C ATOM 0 H THR A 39 -0.651 -15.030 10.498 1.00 0.00 H new ATOM 0 HA THR A 39 -2.858 -16.988 10.440 1.00 0.00 H new ATOM 0 HB THR A 39 -3.791 -15.164 9.314 1.00 0.00 H new ATOM 0 HG1 THR A 39 -2.324 -16.489 7.218 1.00 0.00 H new ATOM 0 HG21 THR A 39 -2.559 -13.696 7.760 1.00 0.00 H new ATOM 0 HG22 THR A 39 -1.821 -13.706 9.379 1.00 0.00 H new ATOM 0 HG23 THR A 39 -1.076 -14.634 8.056 1.00 0.00 H new ATOM 555 N LEU A 40 -0.738 -18.379 9.840 1.00 0.00 N ATOM 556 CA LEU A 40 0.182 -19.346 9.252 1.00 0.00 C ATOM 557 C LEU A 40 -0.579 -20.510 8.626 1.00 0.00 C ATOM 558 O LEU A 40 -0.466 -20.765 7.427 1.00 0.00 O ATOM 559 CB LEU A 40 1.153 -19.867 10.313 1.00 0.00 C ATOM 560 CG LEU A 40 2.530 -20.299 9.809 1.00 0.00 C ATOM 561 CD1 LEU A 40 2.433 -21.611 9.046 1.00 0.00 C ATOM 562 CD2 LEU A 40 3.141 -19.214 8.933 1.00 0.00 C ATOM 0 H LEU A 40 -1.014 -18.589 10.799 1.00 0.00 H new ATOM 0 HA LEU A 40 0.748 -18.842 8.468 1.00 0.00 H new ATOM 0 HB2 LEU A 40 1.291 -19.089 11.064 1.00 0.00 H new ATOM 0 HB3 LEU A 40 0.689 -20.716 10.815 1.00 0.00 H new ATOM 0 HG LEU A 40 3.180 -20.452 10.671 1.00 0.00 H new ATOM 0 HD11 LEU A 40 3.423 -21.902 8.695 1.00 0.00 H new ATOM 0 HD12 LEU A 40 2.039 -22.386 9.703 1.00 0.00 H new ATOM 0 HD13 LEU A 40 1.768 -21.487 8.192 1.00 0.00 H new ATOM 0 HD21 LEU A 40 4.121 -19.538 8.583 1.00 0.00 H new ATOM 0 HD22 LEU A 40 2.492 -19.030 8.077 1.00 0.00 H new ATOM 0 HD23 LEU A 40 3.248 -18.296 9.512 1.00 0.00 H new ATOM 574 N SER A 41 -1.354 -21.213 9.445 1.00 0.00 N ATOM 575 CA SER A 41 -2.133 -22.351 8.972 1.00 0.00 C ATOM 576 C SER A 41 -3.419 -22.503 9.779 1.00 0.00 C ATOM 577 O SER A 41 -3.593 -21.865 10.817 1.00 0.00 O ATOM 578 CB SER A 41 -1.306 -23.635 9.064 1.00 0.00 C ATOM 579 OG SER A 41 -1.003 -23.952 10.412 1.00 0.00 O ATOM 0 H SER A 41 -1.459 -21.014 10.440 1.00 0.00 H new ATOM 0 HA SER A 41 -2.398 -22.170 7.930 1.00 0.00 H new ATOM 0 HB2 SER A 41 -1.856 -24.459 8.608 1.00 0.00 H new ATOM 0 HB3 SER A 41 -0.382 -23.517 8.498 1.00 0.00 H new ATOM 0 HG SER A 41 -0.476 -24.777 10.443 1.00 0.00 H new ATOM 585 N GLY A 42 -4.318 -23.353 9.293 1.00 0.00 N ATOM 586 CA GLY A 42 -5.577 -23.574 9.981 1.00 0.00 C ATOM 587 C GLY A 42 -6.758 -22.989 9.230 1.00 0.00 C ATOM 588 O GLY A 42 -7.358 -22.000 9.649 1.00 0.00 O ATOM 0 H GLY A 42 -4.197 -23.892 8.436 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -5.731 -24.645 10.117 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -5.527 -23.131 10.976 1.00 0.00 H new ATOM 592 N PRO A 43 -7.105 -23.608 8.092 1.00 0.00 N ATOM 593 CA PRO A 43 -8.223 -23.159 7.256 1.00 0.00 C ATOM 594 C PRO A 43 -9.575 -23.405 7.917 1.00 0.00 C ATOM 595 O PRO A 43 -10.622 -23.131 7.331 1.00 0.00 O ATOM 596 CB PRO A 43 -8.084 -24.010 5.991 1.00 0.00 C ATOM 597 CG PRO A 43 -7.362 -25.235 6.436 1.00 0.00 C ATOM 598 CD PRO A 43 -6.433 -24.793 7.533 1.00 0.00 C ATOM 0 HA PRO A 43 -8.188 -22.086 7.070 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -9.059 -24.256 5.570 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -7.527 -23.481 5.217 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -8.060 -25.990 6.797 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -6.807 -25.682 5.611 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -6.300 -25.571 8.284 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -5.443 -24.549 7.147 1.00 0.00 H new ATOM 606 N SER A 44 -9.545 -23.922 9.142 1.00 0.00 N ATOM 607 CA SER A 44 -10.769 -24.207 9.881 1.00 0.00 C ATOM 608 C SER A 44 -11.602 -25.267 9.166 1.00 0.00 C ATOM 609 O SER A 44 -12.821 -25.141 9.051 1.00 0.00 O ATOM 610 CB SER A 44 -11.593 -22.930 10.058 1.00 0.00 C ATOM 611 OG SER A 44 -12.509 -23.059 11.131 1.00 0.00 O ATOM 0 H SER A 44 -8.687 -24.152 9.643 1.00 0.00 H new ATOM 0 HA SER A 44 -10.489 -24.590 10.862 1.00 0.00 H new ATOM 0 HB2 SER A 44 -10.928 -22.087 10.243 1.00 0.00 H new ATOM 0 HB3 SER A 44 -12.135 -22.712 9.137 1.00 0.00 H new ATOM 0 HG SER A 44 -13.099 -23.824 10.967 1.00 0.00 H new ATOM 617 N SER A 45 -10.933 -26.311 8.686 1.00 0.00 N ATOM 618 CA SER A 45 -11.609 -27.392 7.978 1.00 0.00 C ATOM 619 C SER A 45 -10.689 -28.598 7.822 1.00 0.00 C ATOM 620 O SER A 45 -9.585 -28.486 7.291 1.00 0.00 O ATOM 621 CB SER A 45 -12.079 -26.913 6.603 1.00 0.00 C ATOM 622 OG SER A 45 -12.695 -27.965 5.880 1.00 0.00 O ATOM 0 H SER A 45 -9.924 -26.431 8.775 1.00 0.00 H new ATOM 0 HA SER A 45 -12.476 -27.693 8.566 1.00 0.00 H new ATOM 0 HB2 SER A 45 -12.782 -26.089 6.722 1.00 0.00 H new ATOM 0 HB3 SER A 45 -11.230 -26.528 6.039 1.00 0.00 H new ATOM 0 HG SER A 45 -12.988 -27.633 5.006 1.00 0.00 H new ATOM 628 N GLY A 46 -11.153 -29.753 8.290 1.00 0.00 N ATOM 629 CA GLY A 46 -10.360 -30.965 8.194 1.00 0.00 C ATOM 630 C GLY A 46 -11.151 -32.133 7.641 1.00 0.00 C ATOM 631 O GLY A 46 -12.149 -32.521 8.247 1.00 0.00 O ATOM 0 H GLY A 46 -12.064 -29.871 8.734 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -9.496 -30.781 7.556 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -9.977 -31.224 9.181 1.00 0.00 H new TER 635 GLY A 46 HETATM 636 ZN ZN A 201 -1.639 -5.610 4.260 1.00 0.00 ZN