USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=17 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+ -111:sc= 0.0313 (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 3:sc= 0.912 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -125:sc= 0 (180deg=-0.0282) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 154:sc= 0.163 (180deg=-1.08) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.0104 K(o=-0.01,f=-0.65) USER MOD Single : A 25 THR OG1 : rot -74:sc= 0.14 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= -0.0834 F(o=-1.2,f=-0.083) 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 USER MOD Single : A 44 SER OG : rot 38:sc= 0.227 USER MOD Single : A 45 SER OG : rot 14:sc= 0.747 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 4.614 20.671 22.805 1.00 0.00 N ATOM 2 CA GLY A 1 4.486 19.938 21.559 1.00 0.00 C ATOM 3 C GLY A 1 5.804 19.811 20.822 1.00 0.00 C ATOM 4 O GLY A 1 6.669 20.681 20.930 1.00 0.00 O ATOM 0 H1 GLY A 1 4.473 20.022 23.606 1.00 0.00 H new ATOM 0 H2 GLY A 1 5.563 21.093 22.864 1.00 0.00 H new ATOM 0 H3 GLY A 1 3.898 21.424 22.840 1.00 0.00 H new ATOM 0 HA2 GLY A 1 4.092 18.943 21.765 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.762 20.441 20.918 1.00 0.00 H new ATOM 8 N SER A 2 5.960 18.725 20.072 1.00 0.00 N ATOM 9 CA SER A 2 7.185 18.485 19.319 1.00 0.00 C ATOM 10 C SER A 2 7.351 19.518 18.208 1.00 0.00 C ATOM 11 O SER A 2 6.447 20.311 17.943 1.00 0.00 O ATOM 12 CB SER A 2 7.174 17.076 18.722 1.00 0.00 C ATOM 13 OG SER A 2 7.365 16.096 19.727 1.00 0.00 O ATOM 0 H SER A 2 5.253 17.997 19.970 1.00 0.00 H new ATOM 0 HA SER A 2 8.027 18.575 20.005 1.00 0.00 H new ATOM 0 HB2 SER A 2 6.226 16.900 18.214 1.00 0.00 H new ATOM 0 HB3 SER A 2 7.959 16.989 17.971 1.00 0.00 H new ATOM 0 HG SER A 2 7.352 15.204 19.321 1.00 0.00 H new ATOM 19 N SER A 3 8.513 19.503 17.563 1.00 0.00 N ATOM 20 CA SER A 3 8.800 20.441 16.484 1.00 0.00 C ATOM 21 C SER A 3 9.498 19.736 15.324 1.00 0.00 C ATOM 22 O SER A 3 10.300 18.826 15.528 1.00 0.00 O ATOM 23 CB SER A 3 9.671 21.589 16.996 1.00 0.00 C ATOM 24 OG SER A 3 10.997 21.154 17.241 1.00 0.00 O ATOM 0 H SER A 3 9.271 18.852 17.769 1.00 0.00 H new ATOM 0 HA SER A 3 7.853 20.845 16.125 1.00 0.00 H new ATOM 0 HB2 SER A 3 9.680 22.397 16.265 1.00 0.00 H new ATOM 0 HB3 SER A 3 9.243 21.994 17.913 1.00 0.00 H new ATOM 0 HG SER A 3 11.534 21.907 17.566 1.00 0.00 H new ATOM 30 N GLY A 4 9.186 20.166 14.105 1.00 0.00 N ATOM 31 CA GLY A 4 9.790 19.567 12.930 1.00 0.00 C ATOM 32 C GLY A 4 8.864 18.588 12.236 1.00 0.00 C ATOM 33 O GLY A 4 9.134 17.388 12.196 1.00 0.00 O ATOM 0 H GLY A 4 8.526 20.919 13.911 1.00 0.00 H new ATOM 0 HA2 GLY A 4 10.073 20.353 12.230 1.00 0.00 H new ATOM 0 HA3 GLY A 4 10.707 19.053 13.219 1.00 0.00 H new ATOM 37 N SER A 5 7.766 19.102 11.689 1.00 0.00 N ATOM 38 CA SER A 5 6.793 18.264 10.998 1.00 0.00 C ATOM 39 C SER A 5 6.760 18.587 9.507 1.00 0.00 C ATOM 40 O SER A 5 6.066 19.507 9.075 1.00 0.00 O ATOM 41 CB SER A 5 5.402 18.457 11.604 1.00 0.00 C ATOM 42 OG SER A 5 4.523 17.419 11.204 1.00 0.00 O ATOM 0 H SER A 5 7.529 20.094 11.711 1.00 0.00 H new ATOM 0 HA SER A 5 7.094 17.223 11.120 1.00 0.00 H new ATOM 0 HB2 SER A 5 5.475 18.477 12.691 1.00 0.00 H new ATOM 0 HB3 SER A 5 4.997 19.420 11.294 1.00 0.00 H new ATOM 0 HG SER A 5 3.641 17.564 11.606 1.00 0.00 H new ATOM 48 N SER A 6 7.516 17.823 8.725 1.00 0.00 N ATOM 49 CA SER A 6 7.578 18.029 7.283 1.00 0.00 C ATOM 50 C SER A 6 8.069 16.770 6.575 1.00 0.00 C ATOM 51 O SER A 6 8.511 15.816 7.215 1.00 0.00 O ATOM 52 CB SER A 6 8.498 19.205 6.953 1.00 0.00 C ATOM 53 OG SER A 6 7.909 20.436 7.335 1.00 0.00 O ATOM 0 H SER A 6 8.094 17.055 9.066 1.00 0.00 H new ATOM 0 HA SER A 6 6.572 18.255 6.930 1.00 0.00 H new ATOM 0 HB2 SER A 6 9.452 19.080 7.466 1.00 0.00 H new ATOM 0 HB3 SER A 6 8.710 19.216 5.884 1.00 0.00 H new ATOM 0 HG SER A 6 7.049 20.265 7.773 1.00 0.00 H new ATOM 59 N GLY A 7 7.988 16.774 5.248 1.00 0.00 N ATOM 60 CA GLY A 7 8.427 15.628 4.474 1.00 0.00 C ATOM 61 C GLY A 7 9.505 15.986 3.470 1.00 0.00 C ATOM 62 O GLY A 7 9.792 17.162 3.247 1.00 0.00 O ATOM 0 H GLY A 7 7.626 17.551 4.695 1.00 0.00 H new ATOM 0 HA2 GLY A 7 8.804 14.860 5.149 1.00 0.00 H new ATOM 0 HA3 GLY A 7 7.573 15.199 3.949 1.00 0.00 H new ATOM 66 N THR A 8 10.108 14.968 2.863 1.00 0.00 N ATOM 67 CA THR A 8 11.163 15.180 1.880 1.00 0.00 C ATOM 68 C THR A 8 11.249 14.011 0.906 1.00 0.00 C ATOM 69 O THR A 8 11.334 12.854 1.315 1.00 0.00 O ATOM 70 CB THR A 8 12.532 15.370 2.559 1.00 0.00 C ATOM 71 OG1 THR A 8 13.547 15.567 1.567 1.00 0.00 O ATOM 72 CG2 THR A 8 12.883 14.165 3.418 1.00 0.00 C ATOM 0 H THR A 8 9.883 13.988 3.035 1.00 0.00 H new ATOM 0 HA THR A 8 10.908 16.087 1.332 1.00 0.00 H new ATOM 0 HB THR A 8 12.475 16.249 3.201 1.00 0.00 H new ATOM 0 HG1 THR A 8 14.415 15.689 2.006 1.00 0.00 H new ATOM 0 HG21 THR A 8 13.854 14.323 3.887 1.00 0.00 H new ATOM 0 HG22 THR A 8 12.124 14.035 4.190 1.00 0.00 H new ATOM 0 HG23 THR A 8 12.922 13.272 2.794 1.00 0.00 H new ATOM 80 N GLY A 9 11.228 14.321 -0.387 1.00 0.00 N ATOM 81 CA GLY A 9 11.305 13.285 -1.400 1.00 0.00 C ATOM 82 C GLY A 9 9.939 12.857 -1.897 1.00 0.00 C ATOM 83 O GLY A 9 9.039 12.589 -1.103 1.00 0.00 O ATOM 0 H GLY A 9 11.159 15.271 -0.751 1.00 0.00 H new ATOM 0 HA2 GLY A 9 11.897 13.647 -2.241 1.00 0.00 H new ATOM 0 HA3 GLY A 9 11.827 12.420 -0.991 1.00 0.00 H new ATOM 87 N GLU A 10 9.784 12.794 -3.216 1.00 0.00 N ATOM 88 CA GLU A 10 8.516 12.398 -3.818 1.00 0.00 C ATOM 89 C GLU A 10 7.993 11.110 -3.187 1.00 0.00 C ATOM 90 O GLU A 10 8.515 10.024 -3.441 1.00 0.00 O ATOM 91 CB GLU A 10 8.679 12.210 -5.327 1.00 0.00 C ATOM 92 CG GLU A 10 9.205 13.443 -6.041 1.00 0.00 C ATOM 93 CD GLU A 10 9.747 13.131 -7.422 1.00 0.00 C ATOM 94 OE1 GLU A 10 10.112 11.962 -7.665 1.00 0.00 O ATOM 95 OE2 GLU A 10 9.807 14.056 -8.260 1.00 0.00 O ATOM 0 H GLU A 10 10.520 13.012 -3.888 1.00 0.00 H new ATOM 0 HA GLU A 10 7.792 13.192 -3.635 1.00 0.00 H new ATOM 0 HB2 GLU A 10 9.358 11.377 -5.509 1.00 0.00 H new ATOM 0 HB3 GLU A 10 7.716 11.935 -5.756 1.00 0.00 H new ATOM 0 HG2 GLU A 10 8.404 14.178 -6.127 1.00 0.00 H new ATOM 0 HG3 GLU A 10 9.992 13.898 -5.440 1.00 0.00 H new ATOM 102 N LYS A 11 6.960 11.239 -2.362 1.00 0.00 N ATOM 103 CA LYS A 11 6.365 10.088 -1.694 1.00 0.00 C ATOM 104 C LYS A 11 4.918 9.890 -2.136 1.00 0.00 C ATOM 105 O LYS A 11 4.026 9.636 -1.327 1.00 0.00 O ATOM 106 CB LYS A 11 6.425 10.266 -0.175 1.00 0.00 C ATOM 107 CG LYS A 11 6.248 11.705 0.276 1.00 0.00 C ATOM 108 CD LYS A 11 4.900 12.262 -0.151 1.00 0.00 C ATOM 109 CE LYS A 11 3.765 11.658 0.661 1.00 0.00 C ATOM 110 NZ LYS A 11 3.474 12.455 1.885 1.00 0.00 N ATOM 0 H LYS A 11 6.517 12.130 -2.140 1.00 0.00 H new ATOM 0 HA LYS A 11 6.936 9.203 -1.973 1.00 0.00 H new ATOM 0 HB2 LYS A 11 5.651 9.652 0.285 1.00 0.00 H new ATOM 0 HB3 LYS A 11 7.384 9.895 0.188 1.00 0.00 H new ATOM 0 HG2 LYS A 11 6.339 11.761 1.361 1.00 0.00 H new ATOM 0 HG3 LYS A 11 7.045 12.319 -0.143 1.00 0.00 H new ATOM 0 HD2 LYS A 11 4.898 13.345 -0.031 1.00 0.00 H new ATOM 0 HD3 LYS A 11 4.740 12.058 -1.210 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.868 11.599 0.044 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.024 10.638 0.945 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 3.528 11.839 2.721 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 4.171 13.221 1.974 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 2.519 12.862 1.816 1.00 0.00 H new ATOM 124 N PRO A 12 4.679 10.007 -3.451 1.00 0.00 N ATOM 125 CA PRO A 12 3.343 9.843 -4.030 1.00 0.00 C ATOM 126 C PRO A 12 2.859 8.398 -3.971 1.00 0.00 C ATOM 127 O PRO A 12 1.688 8.115 -4.223 1.00 0.00 O ATOM 128 CB PRO A 12 3.529 10.286 -5.483 1.00 0.00 C ATOM 129 CG PRO A 12 4.974 10.055 -5.767 1.00 0.00 C ATOM 130 CD PRO A 12 5.696 10.309 -4.473 1.00 0.00 C ATOM 0 HA PRO A 12 2.591 10.417 -3.488 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.896 9.709 -6.157 1.00 0.00 H new ATOM 0 HB3 PRO A 12 3.262 11.335 -5.615 1.00 0.00 H new ATOM 0 HG2 PRO A 12 5.145 9.037 -6.116 1.00 0.00 H new ATOM 0 HG3 PRO A 12 5.330 10.724 -6.550 1.00 0.00 H new ATOM 0 HD2 PRO A 12 6.572 9.669 -4.369 1.00 0.00 H new ATOM 0 HD3 PRO A 12 6.044 11.340 -4.402 1.00 0.00 H new ATOM 138 N TYR A 13 3.768 7.488 -3.638 1.00 0.00 N ATOM 139 CA TYR A 13 3.434 6.072 -3.548 1.00 0.00 C ATOM 140 C TYR A 13 2.858 5.734 -2.176 1.00 0.00 C ATOM 141 O TYR A 13 3.551 5.191 -1.315 1.00 0.00 O ATOM 142 CB TYR A 13 4.673 5.216 -3.819 1.00 0.00 C ATOM 143 CG TYR A 13 5.165 5.299 -5.246 1.00 0.00 C ATOM 144 CD1 TYR A 13 5.792 6.444 -5.721 1.00 0.00 C ATOM 145 CD2 TYR A 13 5.005 4.230 -6.120 1.00 0.00 C ATOM 146 CE1 TYR A 13 6.243 6.524 -7.024 1.00 0.00 C ATOM 147 CE2 TYR A 13 5.454 4.301 -7.425 1.00 0.00 C ATOM 148 CZ TYR A 13 6.072 5.450 -7.872 1.00 0.00 C ATOM 149 OH TYR A 13 6.521 5.525 -9.171 1.00 0.00 O ATOM 0 H TYR A 13 4.742 7.706 -3.426 1.00 0.00 H new ATOM 0 HA TYR A 13 2.678 5.854 -4.303 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.474 5.528 -3.149 1.00 0.00 H new ATOM 0 HB3 TYR A 13 4.445 4.177 -3.582 1.00 0.00 H new ATOM 0 HD1 TYR A 13 5.929 7.287 -5.060 1.00 0.00 H new ATOM 0 HD2 TYR A 13 4.522 3.329 -5.773 1.00 0.00 H new ATOM 0 HE1 TYR A 13 6.727 7.423 -7.377 1.00 0.00 H new ATOM 0 HE2 TYR A 13 5.322 3.461 -8.091 1.00 0.00 H new ATOM 0 HH TYR A 13 6.324 4.684 -9.634 1.00 0.00 H new ATOM 159 N LYS A 14 1.585 6.058 -1.980 1.00 0.00 N ATOM 160 CA LYS A 14 0.912 5.788 -0.715 1.00 0.00 C ATOM 161 C LYS A 14 0.034 4.545 -0.820 1.00 0.00 C ATOM 162 O LYS A 14 -0.069 3.933 -1.884 1.00 0.00 O ATOM 163 CB LYS A 14 0.064 6.991 -0.298 1.00 0.00 C ATOM 164 CG LYS A 14 -1.389 6.889 -0.728 1.00 0.00 C ATOM 165 CD LYS A 14 -2.230 7.999 -0.120 1.00 0.00 C ATOM 166 CE LYS A 14 -1.831 8.274 1.322 1.00 0.00 C ATOM 167 NZ LYS A 14 -2.853 9.091 2.034 1.00 0.00 N ATOM 0 H LYS A 14 0.998 6.509 -2.682 1.00 0.00 H new ATOM 0 HA LYS A 14 1.675 5.609 0.043 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.107 7.097 0.786 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.498 7.896 -0.724 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.452 6.938 -1.815 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.791 5.921 -0.428 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -2.116 8.908 -0.710 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -3.284 7.723 -0.161 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.692 7.329 1.847 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -0.873 8.794 1.341 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -2.800 8.900 3.055 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.673 10.100 1.861 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.801 8.844 1.684 1.00 0.00 H new ATOM 181 N CYS A 15 -0.598 4.177 0.290 1.00 0.00 N ATOM 182 CA CYS A 15 -1.469 3.008 0.323 1.00 0.00 C ATOM 183 C CYS A 15 -2.932 3.416 0.183 1.00 0.00 C ATOM 184 O CYS A 15 -3.710 3.312 1.131 1.00 0.00 O ATOM 185 CB CYS A 15 -1.266 2.233 1.626 1.00 0.00 C ATOM 186 SG CYS A 15 -1.782 0.488 1.540 1.00 0.00 S ATOM 0 H CYS A 15 -0.523 4.672 1.179 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.208 2.366 -0.518 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.212 2.276 1.902 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.824 2.727 2.421 1.00 0.00 H new ATOM 191 N ASN A 16 -3.300 3.881 -1.007 1.00 0.00 N ATOM 192 CA ASN A 16 -4.671 4.304 -1.272 1.00 0.00 C ATOM 193 C ASN A 16 -5.662 3.484 -0.452 1.00 0.00 C ATOM 194 O ASN A 16 -6.677 4.001 0.011 1.00 0.00 O ATOM 195 CB ASN A 16 -4.989 4.170 -2.762 1.00 0.00 C ATOM 196 CG ASN A 16 -4.664 5.431 -3.539 1.00 0.00 C ATOM 197 OD1 ASN A 16 -5.518 6.300 -3.720 1.00 0.00 O ATOM 198 ND2 ASN A 16 -3.424 5.538 -4.002 1.00 0.00 N ATOM 0 H ASN A 16 -2.668 3.974 -1.803 1.00 0.00 H new ATOM 0 HA ASN A 16 -4.765 5.350 -0.980 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -4.425 3.335 -3.177 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -6.046 3.933 -2.885 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -3.147 6.365 -4.531 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -2.749 4.793 -3.828 1.00 0.00 H new ATOM 205 N GLU A 17 -5.358 2.201 -0.278 1.00 0.00 N ATOM 206 CA GLU A 17 -6.223 1.309 0.485 1.00 0.00 C ATOM 207 C GLU A 17 -6.629 1.947 1.811 1.00 0.00 C ATOM 208 O GLU A 17 -7.811 2.008 2.147 1.00 0.00 O ATOM 209 CB GLU A 17 -5.518 -0.024 0.742 1.00 0.00 C ATOM 210 CG GLU A 17 -5.121 -0.758 -0.528 1.00 0.00 C ATOM 211 CD GLU A 17 -4.948 -2.249 -0.310 1.00 0.00 C ATOM 212 OE1 GLU A 17 -5.966 -2.939 -0.095 1.00 0.00 O ATOM 213 OE2 GLU A 17 -3.794 -2.725 -0.354 1.00 0.00 O ATOM 0 H GLU A 17 -4.520 1.757 -0.655 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.124 1.128 -0.102 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.626 0.156 1.341 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -6.174 -0.664 1.332 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.881 -0.592 -1.292 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -4.189 -0.340 -0.909 1.00 0.00 H new ATOM 220 N CYS A 18 -5.638 2.420 2.559 1.00 0.00 N ATOM 221 CA CYS A 18 -5.889 3.053 3.849 1.00 0.00 C ATOM 222 C CYS A 18 -5.594 4.549 3.788 1.00 0.00 C ATOM 223 O CYS A 18 -6.316 5.359 4.367 1.00 0.00 O ATOM 224 CB CYS A 18 -5.036 2.397 4.937 1.00 0.00 C ATOM 225 SG CYS A 18 -3.255 2.351 4.557 1.00 0.00 S ATOM 0 H CYS A 18 -4.654 2.377 2.295 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.943 2.919 4.093 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.183 2.935 5.873 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.389 1.378 5.096 1.00 0.00 H new ATOM 230 N GLY A 19 -4.526 4.907 3.081 1.00 0.00 N ATOM 231 CA GLY A 19 -4.154 6.304 2.957 1.00 0.00 C ATOM 232 C GLY A 19 -2.898 6.641 3.736 1.00 0.00 C ATOM 233 O GLY A 19 -2.833 7.671 4.408 1.00 0.00 O ATOM 0 H GLY A 19 -3.913 4.255 2.592 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -4.001 6.544 1.905 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.975 6.928 3.310 1.00 0.00 H new ATOM 237 N LYS A 20 -1.898 5.771 3.649 1.00 0.00 N ATOM 238 CA LYS A 20 -0.638 5.980 4.352 1.00 0.00 C ATOM 239 C LYS A 20 0.472 6.359 3.377 1.00 0.00 C ATOM 240 O LYS A 20 0.678 5.690 2.365 1.00 0.00 O ATOM 241 CB LYS A 20 -0.244 4.718 5.122 1.00 0.00 C ATOM 242 CG LYS A 20 0.748 4.974 6.244 1.00 0.00 C ATOM 243 CD LYS A 20 2.086 5.452 5.705 1.00 0.00 C ATOM 244 CE LYS A 20 3.233 5.034 6.613 1.00 0.00 C ATOM 245 NZ LYS A 20 3.517 6.058 7.655 1.00 0.00 N ATOM 0 H LYS A 20 -1.936 4.913 3.098 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.776 6.800 5.056 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.142 4.262 5.539 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.186 3.997 4.426 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.342 5.720 6.927 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.892 4.060 6.820 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.244 5.045 4.706 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.074 6.538 5.608 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.990 4.086 7.092 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.128 4.868 6.014 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.305 5.736 8.253 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.774 6.956 7.198 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.671 6.199 8.243 1.00 0.00 H new ATOM 259 N ALA A 21 1.186 7.436 3.689 1.00 0.00 N ATOM 260 CA ALA A 21 2.277 7.902 2.842 1.00 0.00 C ATOM 261 C ALA A 21 3.613 7.329 3.303 1.00 0.00 C ATOM 262 O ALA A 21 3.923 7.332 4.495 1.00 0.00 O ATOM 263 CB ALA A 21 2.327 9.423 2.835 1.00 0.00 C ATOM 0 H ALA A 21 1.028 8.002 4.523 1.00 0.00 H new ATOM 0 HA ALA A 21 2.092 7.551 1.827 1.00 0.00 H new ATOM 0 HB1 ALA A 21 3.146 9.757 2.199 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.386 9.816 2.451 1.00 0.00 H new ATOM 0 HB3 ALA A 21 2.485 9.787 3.850 1.00 0.00 H new ATOM 269 N PHE A 22 4.399 6.835 2.353 1.00 0.00 N ATOM 270 CA PHE A 22 5.702 6.257 2.662 1.00 0.00 C ATOM 271 C PHE A 22 6.815 7.001 1.930 1.00 0.00 C ATOM 272 O PHE A 22 6.578 7.646 0.909 1.00 0.00 O ATOM 273 CB PHE A 22 5.728 4.775 2.282 1.00 0.00 C ATOM 274 CG PHE A 22 4.541 4.005 2.787 1.00 0.00 C ATOM 275 CD1 PHE A 22 3.298 4.155 2.193 1.00 0.00 C ATOM 276 CD2 PHE A 22 4.669 3.132 3.855 1.00 0.00 C ATOM 277 CE1 PHE A 22 2.204 3.448 2.655 1.00 0.00 C ATOM 278 CE2 PHE A 22 3.578 2.422 4.321 1.00 0.00 C ATOM 279 CZ PHE A 22 2.344 2.581 3.721 1.00 0.00 C ATOM 0 H PHE A 22 4.157 6.823 1.362 1.00 0.00 H new ATOM 0 HA PHE A 22 5.870 6.354 3.735 1.00 0.00 H new ATOM 0 HB2 PHE A 22 5.773 4.687 1.196 1.00 0.00 H new ATOM 0 HB3 PHE A 22 6.638 4.323 2.676 1.00 0.00 H new ATOM 0 HD1 PHE A 22 3.183 4.832 1.360 1.00 0.00 H new ATOM 0 HD2 PHE A 22 5.631 3.005 4.329 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.241 3.573 2.183 1.00 0.00 H new ATOM 0 HE2 PHE A 22 3.691 1.743 5.154 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.490 2.028 4.085 1.00 0.00 H new ATOM 289 N SER A 23 8.030 6.906 2.461 1.00 0.00 N ATOM 290 CA SER A 23 9.180 7.573 1.862 1.00 0.00 C ATOM 291 C SER A 23 9.435 7.054 0.450 1.00 0.00 C ATOM 292 O SER A 23 9.769 7.820 -0.453 1.00 0.00 O ATOM 293 CB SER A 23 10.425 7.365 2.727 1.00 0.00 C ATOM 294 OG SER A 23 10.536 8.377 3.713 1.00 0.00 O ATOM 0 H SER A 23 8.243 6.374 3.305 1.00 0.00 H new ATOM 0 HA SER A 23 8.961 8.639 1.804 1.00 0.00 H new ATOM 0 HB2 SER A 23 10.378 6.388 3.208 1.00 0.00 H new ATOM 0 HB3 SER A 23 11.314 7.368 2.097 1.00 0.00 H new ATOM 0 HG SER A 23 11.338 8.221 4.253 1.00 0.00 H new ATOM 300 N GLN A 24 9.275 5.747 0.270 1.00 0.00 N ATOM 301 CA GLN A 24 9.489 5.124 -1.031 1.00 0.00 C ATOM 302 C GLN A 24 8.577 3.915 -1.213 1.00 0.00 C ATOM 303 O GLN A 24 7.896 3.491 -0.278 1.00 0.00 O ATOM 304 CB GLN A 24 10.951 4.703 -1.185 1.00 0.00 C ATOM 305 CG GLN A 24 11.434 3.769 -0.086 1.00 0.00 C ATOM 306 CD GLN A 24 12.933 3.843 0.126 1.00 0.00 C ATOM 307 OE1 GLN A 24 13.674 4.287 -0.751 1.00 0.00 O ATOM 308 NE2 GLN A 24 13.388 3.409 1.295 1.00 0.00 N ATOM 0 H GLN A 24 8.998 5.099 1.008 1.00 0.00 H new ATOM 0 HA GLN A 24 9.247 5.857 -1.800 1.00 0.00 H new ATOM 0 HB2 GLN A 24 11.080 4.212 -2.150 1.00 0.00 H new ATOM 0 HB3 GLN A 24 11.578 5.594 -1.195 1.00 0.00 H new ATOM 0 HG2 GLN A 24 10.926 4.018 0.846 1.00 0.00 H new ATOM 0 HG3 GLN A 24 11.156 2.745 -0.337 1.00 0.00 H new ATOM 0 HE21 GLN A 24 12.738 3.049 1.993 1.00 0.00 H new ATOM 0 HE22 GLN A 24 14.388 3.436 1.495 1.00 0.00 H new ATOM 317 N THR A 25 8.568 3.363 -2.422 1.00 0.00 N ATOM 318 CA THR A 25 7.738 2.204 -2.727 1.00 0.00 C ATOM 319 C THR A 25 7.954 1.091 -1.708 1.00 0.00 C ATOM 320 O THR A 25 7.010 0.640 -1.058 1.00 0.00 O ATOM 321 CB THR A 25 8.033 1.657 -4.137 1.00 0.00 C ATOM 322 OG1 THR A 25 7.987 2.721 -5.094 1.00 0.00 O ATOM 323 CG2 THR A 25 7.030 0.580 -4.520 1.00 0.00 C ATOM 0 H THR A 25 9.126 3.700 -3.206 1.00 0.00 H new ATOM 0 HA THR A 25 6.701 2.537 -2.684 1.00 0.00 H new ATOM 0 HB THR A 25 9.030 1.217 -4.131 1.00 0.00 H new ATOM 0 HG1 THR A 25 7.055 2.982 -5.248 1.00 0.00 H new ATOM 0 HG21 THR A 25 7.258 0.209 -5.519 1.00 0.00 H new ATOM 0 HG22 THR A 25 7.088 -0.241 -3.806 1.00 0.00 H new ATOM 0 HG23 THR A 25 6.024 1.000 -4.510 1.00 0.00 H new ATOM 331 N SER A 26 9.201 0.653 -1.571 1.00 0.00 N ATOM 332 CA SER A 26 9.540 -0.411 -0.632 1.00 0.00 C ATOM 333 C SER A 26 8.778 -0.240 0.679 1.00 0.00 C ATOM 334 O SER A 26 8.061 -1.141 1.115 1.00 0.00 O ATOM 335 CB SER A 26 11.046 -0.422 -0.363 1.00 0.00 C ATOM 336 OG SER A 26 11.370 -1.319 0.685 1.00 0.00 O ATOM 0 H SER A 26 9.994 1.018 -2.098 1.00 0.00 H new ATOM 0 HA SER A 26 9.252 -1.363 -1.079 1.00 0.00 H new ATOM 0 HB2 SER A 26 11.578 -0.709 -1.270 1.00 0.00 H new ATOM 0 HB3 SER A 26 11.379 0.582 -0.102 1.00 0.00 H new ATOM 0 HG SER A 26 12.338 -1.309 0.837 1.00 0.00 H new ATOM 342 N LYS A 27 8.939 0.922 1.302 1.00 0.00 N ATOM 343 CA LYS A 27 8.267 1.213 2.563 1.00 0.00 C ATOM 344 C LYS A 27 6.770 0.944 2.457 1.00 0.00 C ATOM 345 O LYS A 27 6.170 0.348 3.353 1.00 0.00 O ATOM 346 CB LYS A 27 8.506 2.670 2.967 1.00 0.00 C ATOM 347 CG LYS A 27 9.942 2.963 3.366 1.00 0.00 C ATOM 348 CD LYS A 27 10.206 2.590 4.815 1.00 0.00 C ATOM 349 CE LYS A 27 11.496 3.212 5.325 1.00 0.00 C ATOM 350 NZ LYS A 27 11.290 4.611 5.792 1.00 0.00 N ATOM 0 H LYS A 27 9.529 1.678 0.954 1.00 0.00 H new ATOM 0 HA LYS A 27 8.683 0.557 3.327 1.00 0.00 H new ATOM 0 HB2 LYS A 27 8.229 3.319 2.136 1.00 0.00 H new ATOM 0 HB3 LYS A 27 7.848 2.920 3.799 1.00 0.00 H new ATOM 0 HG2 LYS A 27 10.621 2.409 2.717 1.00 0.00 H new ATOM 0 HG3 LYS A 27 10.153 4.022 3.218 1.00 0.00 H new ATOM 0 HD2 LYS A 27 9.372 2.920 5.434 1.00 0.00 H new ATOM 0 HD3 LYS A 27 10.262 1.505 4.908 1.00 0.00 H new ATOM 0 HE2 LYS A 27 11.891 2.610 6.144 1.00 0.00 H new ATOM 0 HE3 LYS A 27 12.243 3.200 4.532 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 12.193 5.000 6.132 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 10.938 5.192 5.004 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 10.596 4.620 6.566 1.00 0.00 H new ATOM 364 N LEU A 28 6.171 1.383 1.355 1.00 0.00 N ATOM 365 CA LEU A 28 4.743 1.188 1.131 1.00 0.00 C ATOM 366 C LEU A 28 4.395 -0.297 1.101 1.00 0.00 C ATOM 367 O LEU A 28 3.551 -0.762 1.868 1.00 0.00 O ATOM 368 CB LEU A 28 4.317 1.849 -0.181 1.00 0.00 C ATOM 369 CG LEU A 28 3.069 1.272 -0.850 1.00 0.00 C ATOM 370 CD1 LEU A 28 1.813 1.745 -0.134 1.00 0.00 C ATOM 371 CD2 LEU A 28 3.025 1.659 -2.321 1.00 0.00 C ATOM 0 H LEU A 28 6.652 1.876 0.603 1.00 0.00 H new ATOM 0 HA LEU A 28 4.204 1.653 1.957 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.146 2.909 0.008 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.146 1.781 -0.885 1.00 0.00 H new ATOM 0 HG LEU A 28 3.113 0.185 -0.783 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.935 1.325 -0.624 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.841 1.417 0.905 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.762 2.833 -0.169 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.130 1.240 -2.781 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.004 2.745 -2.411 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.909 1.270 -2.826 1.00 0.00 H new ATOM 383 N ALA A 29 5.051 -1.036 0.213 1.00 0.00 N ATOM 384 CA ALA A 29 4.814 -2.469 0.087 1.00 0.00 C ATOM 385 C ALA A 29 4.865 -3.156 1.448 1.00 0.00 C ATOM 386 O ALA A 29 3.881 -3.746 1.893 1.00 0.00 O ATOM 387 CB ALA A 29 5.831 -3.091 -0.858 1.00 0.00 C ATOM 0 H ALA A 29 5.751 -0.666 -0.430 1.00 0.00 H new ATOM 0 HA ALA A 29 3.815 -2.612 -0.326 1.00 0.00 H new ATOM 0 HB1 ALA A 29 5.642 -4.161 -0.943 1.00 0.00 H new ATOM 0 HB2 ALA A 29 5.745 -2.628 -1.841 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.836 -2.930 -0.468 1.00 0.00 H new ATOM 393 N ARG A 30 6.019 -3.076 2.103 1.00 0.00 N ATOM 394 CA ARG A 30 6.198 -3.692 3.412 1.00 0.00 C ATOM 395 C ARG A 30 4.933 -3.555 4.255 1.00 0.00 C ATOM 396 O ARG A 30 4.653 -4.393 5.113 1.00 0.00 O ATOM 397 CB ARG A 30 7.382 -3.053 4.142 1.00 0.00 C ATOM 398 CG ARG A 30 8.095 -4.002 5.091 1.00 0.00 C ATOM 399 CD ARG A 30 7.493 -3.951 6.486 1.00 0.00 C ATOM 400 NE ARG A 30 8.032 -4.996 7.353 1.00 0.00 N ATOM 401 CZ ARG A 30 7.753 -6.287 7.210 1.00 0.00 C ATOM 402 NH1 ARG A 30 6.946 -6.690 6.238 1.00 0.00 N ATOM 403 NH2 ARG A 30 8.283 -7.177 8.038 1.00 0.00 N ATOM 0 H ARG A 30 6.843 -2.591 1.749 1.00 0.00 H new ATOM 0 HA ARG A 30 6.401 -4.752 3.262 1.00 0.00 H new ATOM 0 HB2 ARG A 30 8.096 -2.684 3.406 1.00 0.00 H new ATOM 0 HB3 ARG A 30 7.028 -2.188 4.704 1.00 0.00 H new ATOM 0 HG2 ARG A 30 8.034 -5.019 4.704 1.00 0.00 H new ATOM 0 HG3 ARG A 30 9.153 -3.743 5.140 1.00 0.00 H new ATOM 0 HD2 ARG A 30 7.689 -2.975 6.930 1.00 0.00 H new ATOM 0 HD3 ARG A 30 6.410 -4.059 6.418 1.00 0.00 H new ATOM 0 HE ARG A 30 8.657 -4.719 8.110 1.00 0.00 H new ATOM 0 HH11 ARG A 30 6.538 -6.008 5.598 1.00 0.00 H new ATOM 0 HH12 ARG A 30 6.733 -7.682 6.130 1.00 0.00 H new ATOM 0 HH21 ARG A 30 8.906 -6.871 8.786 1.00 0.00 H new ATOM 0 HH22 ARG A 30 8.068 -8.168 7.927 1.00 0.00 H new ATOM 417 N HIS A 31 4.174 -2.493 4.005 1.00 0.00 N ATOM 418 CA HIS A 31 2.939 -2.247 4.741 1.00 0.00 C ATOM 419 C HIS A 31 1.757 -2.938 4.067 1.00 0.00 C ATOM 420 O HIS A 31 1.006 -3.671 4.710 1.00 0.00 O ATOM 421 CB HIS A 31 2.673 -0.745 4.845 1.00 0.00 C ATOM 422 CG HIS A 31 1.234 -0.405 5.083 1.00 0.00 C ATOM 423 ND1 HIS A 31 0.761 0.062 6.291 1.00 0.00 N ATOM 424 CD2 HIS A 31 0.162 -0.467 4.259 1.00 0.00 C ATOM 425 CE1 HIS A 31 -0.541 0.272 6.199 1.00 0.00 C ATOM 426 NE2 HIS A 31 -0.928 -0.041 4.976 1.00 0.00 N ATOM 0 H HIS A 31 4.392 -1.790 3.299 1.00 0.00 H new ATOM 0 HA HIS A 31 3.055 -2.659 5.743 1.00 0.00 H new ATOM 0 HB2 HIS A 31 3.274 -0.334 5.656 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.005 -0.261 3.926 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.327 0.221 7.125 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.164 -0.791 3.229 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -1.179 0.637 6.990 1.00 0.00 H new ATOM 434 N GLN A 32 1.600 -2.699 2.769 1.00 0.00 N ATOM 435 CA GLN A 32 0.509 -3.298 2.009 1.00 0.00 C ATOM 436 C GLN A 32 0.369 -4.781 2.335 1.00 0.00 C ATOM 437 O GLN A 32 -0.678 -5.383 2.095 1.00 0.00 O ATOM 438 CB GLN A 32 0.743 -3.113 0.509 1.00 0.00 C ATOM 439 CG GLN A 32 0.682 -1.663 0.057 1.00 0.00 C ATOM 440 CD GLN A 32 0.858 -1.510 -1.441 1.00 0.00 C ATOM 441 OE1 GLN A 32 1.792 -2.265 -2.008 1.00 0.00 O flip ATOM 442 NE2 GLN A 32 0.162 -0.722 -2.082 1.00 0.00 N flip ATOM 0 H GLN A 32 2.214 -2.095 2.222 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.416 -2.794 2.290 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.718 -3.525 0.248 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.003 -3.688 -0.040 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.276 -1.235 0.352 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.457 -1.094 0.570 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.544 -0.161 -1.605 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.292 -0.630 -3.090 1.00 0.00 H new ATOM 451 N ARG A 33 1.430 -5.364 2.883 1.00 0.00 N ATOM 452 CA ARG A 33 1.425 -6.778 3.240 1.00 0.00 C ATOM 453 C ARG A 33 0.328 -7.078 4.257 1.00 0.00 C ATOM 454 O ARG A 33 0.019 -8.239 4.527 1.00 0.00 O ATOM 455 CB ARG A 33 2.786 -7.187 3.807 1.00 0.00 C ATOM 456 CG ARG A 33 3.963 -6.572 3.069 1.00 0.00 C ATOM 457 CD ARG A 33 3.850 -6.780 1.567 1.00 0.00 C ATOM 458 NE ARG A 33 4.376 -8.078 1.153 1.00 0.00 N ATOM 459 CZ ARG A 33 4.834 -8.331 -0.068 1.00 0.00 C ATOM 460 NH1 ARG A 33 4.831 -7.378 -0.991 1.00 0.00 N ATOM 461 NH2 ARG A 33 5.297 -9.537 -0.368 1.00 0.00 N ATOM 0 H ARG A 33 2.304 -4.880 3.089 1.00 0.00 H new ATOM 0 HA ARG A 33 1.227 -7.355 2.336 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.835 -6.897 4.857 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.873 -8.273 3.772 1.00 0.00 H new ATOM 0 HG2 ARG A 33 4.013 -5.505 3.287 1.00 0.00 H new ATOM 0 HG3 ARG A 33 4.891 -7.015 3.430 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.805 -6.700 1.268 1.00 0.00 H new ATOM 0 HD3 ARG A 33 4.391 -5.988 1.050 1.00 0.00 H new ATOM 0 HE ARG A 33 4.393 -8.832 1.840 1.00 0.00 H new ATOM 0 HH11 ARG A 33 4.477 -6.449 -0.764 1.00 0.00 H new ATOM 0 HH12 ARG A 33 5.183 -7.574 -1.928 1.00 0.00 H new ATOM 0 HH21 ARG A 33 5.302 -10.272 0.339 1.00 0.00 H new ATOM 0 HH22 ARG A 33 5.648 -9.730 -1.306 1.00 0.00 H new ATOM 475 N ILE A 34 -0.257 -6.024 4.817 1.00 0.00 N ATOM 476 CA ILE A 34 -1.320 -6.175 5.803 1.00 0.00 C ATOM 477 C ILE A 34 -2.693 -6.122 5.143 1.00 0.00 C ATOM 478 O ILE A 34 -3.711 -6.403 5.777 1.00 0.00 O ATOM 479 CB ILE A 34 -1.241 -5.085 6.887 1.00 0.00 C ATOM 480 CG1 ILE A 34 -2.093 -3.878 6.491 1.00 0.00 C ATOM 481 CG2 ILE A 34 0.204 -4.668 7.115 1.00 0.00 C ATOM 482 CD1 ILE A 34 -1.676 -3.248 5.180 1.00 0.00 C ATOM 0 H ILE A 34 -0.013 -5.057 4.605 1.00 0.00 H new ATOM 0 HA ILE A 34 -1.182 -7.150 6.270 1.00 0.00 H new ATOM 0 HB ILE A 34 -1.633 -5.492 7.819 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -3.136 -4.187 6.421 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -2.035 -3.128 7.280 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.243 -3.897 7.884 1.00 0.00 H new ATOM 0 HG22 ILE A 34 0.785 -5.532 7.437 1.00 0.00 H new ATOM 0 HG23 ILE A 34 0.620 -4.276 6.187 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -2.323 -2.398 4.962 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -0.643 -2.908 5.252 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -1.761 -3.983 4.380 1.00 0.00 H new ATOM 494 N HIS A 35 -2.716 -5.761 3.863 1.00 0.00 N ATOM 495 CA HIS A 35 -3.965 -5.672 3.116 1.00 0.00 C ATOM 496 C HIS A 35 -4.256 -6.981 2.388 1.00 0.00 C ATOM 497 O HIS A 35 -5.200 -7.071 1.603 1.00 0.00 O ATOM 498 CB HIS A 35 -3.903 -4.520 2.112 1.00 0.00 C ATOM 499 CG HIS A 35 -4.110 -3.173 2.734 1.00 0.00 C ATOM 500 ND1 HIS A 35 -5.215 -2.857 3.496 1.00 0.00 N ATOM 501 CD2 HIS A 35 -3.343 -2.058 2.705 1.00 0.00 C ATOM 502 CE1 HIS A 35 -5.120 -1.605 3.906 1.00 0.00 C ATOM 503 NE2 HIS A 35 -3.994 -1.098 3.440 1.00 0.00 N ATOM 0 H HIS A 35 -1.884 -5.526 3.322 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.771 -5.483 3.825 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -2.934 -4.536 1.613 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -4.660 -4.677 1.344 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -5.985 -3.491 3.710 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -2.396 -1.945 2.198 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -5.841 -1.084 4.519 1.00 0.00 H new ATOM 511 N THR A 36 -3.437 -7.995 2.652 1.00 0.00 N ATOM 512 CA THR A 36 -3.605 -9.298 2.021 1.00 0.00 C ATOM 513 C THR A 36 -4.404 -10.242 2.913 1.00 0.00 C ATOM 514 O THR A 36 -5.216 -11.029 2.429 1.00 0.00 O ATOM 515 CB THR A 36 -2.245 -9.944 1.697 1.00 0.00 C ATOM 516 OG1 THR A 36 -2.444 -11.234 1.108 1.00 0.00 O ATOM 517 CG2 THR A 36 -1.397 -10.079 2.952 1.00 0.00 C ATOM 0 H THR A 36 -2.650 -7.938 3.299 1.00 0.00 H new ATOM 0 HA THR A 36 -4.151 -9.132 1.092 1.00 0.00 H new ATOM 0 HB THR A 36 -1.720 -9.300 0.992 1.00 0.00 H new ATOM 0 HG1 THR A 36 -1.575 -11.638 0.903 1.00 0.00 H new ATOM 0 HG21 THR A 36 -0.441 -10.538 2.698 1.00 0.00 H new ATOM 0 HG22 THR A 36 -1.223 -9.092 3.381 1.00 0.00 H new ATOM 0 HG23 THR A 36 -1.918 -10.704 3.678 1.00 0.00 H new ATOM 525 N GLY A 37 -4.167 -10.156 4.218 1.00 0.00 N ATOM 526 CA GLY A 37 -4.874 -11.009 5.157 1.00 0.00 C ATOM 527 C GLY A 37 -3.971 -11.536 6.255 1.00 0.00 C ATOM 528 O GLY A 37 -4.222 -11.306 7.437 1.00 0.00 O ATOM 0 H GLY A 37 -3.499 -9.512 4.642 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -5.696 -10.449 5.604 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -5.315 -11.848 4.620 1.00 0.00 H new ATOM 532 N GLU A 38 -2.917 -12.245 5.862 1.00 0.00 N ATOM 533 CA GLU A 38 -1.976 -12.808 6.823 1.00 0.00 C ATOM 534 C GLU A 38 -1.050 -11.728 7.374 1.00 0.00 C ATOM 535 O GLU A 38 -0.474 -10.943 6.620 1.00 0.00 O ATOM 536 CB GLU A 38 -1.150 -13.919 6.171 1.00 0.00 C ATOM 537 CG GLU A 38 -0.262 -13.432 5.038 1.00 0.00 C ATOM 538 CD GLU A 38 0.646 -14.520 4.499 1.00 0.00 C ATOM 539 OE1 GLU A 38 0.203 -15.687 4.442 1.00 0.00 O ATOM 540 OE2 GLU A 38 1.798 -14.206 4.134 1.00 0.00 O ATOM 0 H GLU A 38 -2.694 -12.443 4.887 1.00 0.00 H new ATOM 0 HA GLU A 38 -2.549 -13.228 7.650 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -0.528 -14.392 6.931 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -1.825 -14.685 5.789 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -0.887 -13.052 4.230 1.00 0.00 H new ATOM 0 HG3 GLU A 38 0.346 -12.598 5.390 1.00 0.00 H new ATOM 547 N LYS A 39 -0.912 -11.693 8.695 1.00 0.00 N ATOM 548 CA LYS A 39 -0.056 -10.710 9.350 1.00 0.00 C ATOM 549 C LYS A 39 0.955 -11.394 10.265 1.00 0.00 C ATOM 550 O LYS A 39 0.748 -12.514 10.733 1.00 0.00 O ATOM 551 CB LYS A 39 -0.903 -9.723 10.156 1.00 0.00 C ATOM 552 CG LYS A 39 -1.647 -8.717 9.295 1.00 0.00 C ATOM 553 CD LYS A 39 -2.100 -7.515 10.107 1.00 0.00 C ATOM 554 CE LYS A 39 -3.483 -7.732 10.701 1.00 0.00 C ATOM 555 NZ LYS A 39 -4.559 -7.517 9.695 1.00 0.00 N ATOM 0 H LYS A 39 -1.382 -12.334 9.334 1.00 0.00 H new ATOM 0 HA LYS A 39 0.488 -10.166 8.578 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -1.624 -10.280 10.755 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -0.258 -9.187 10.852 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -1.002 -8.385 8.482 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -2.513 -9.197 8.839 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -1.385 -7.325 10.907 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -2.111 -6.629 9.472 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -3.553 -8.745 11.097 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -3.629 -7.051 11.540 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -5.486 -7.674 10.139 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -4.508 -6.542 9.335 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -4.435 -8.184 8.906 1.00 0.00 H new ATOM 569 N PRO A 40 2.075 -10.705 10.530 1.00 0.00 N ATOM 570 CA PRO A 40 3.140 -11.225 11.392 1.00 0.00 C ATOM 571 C PRO A 40 2.719 -11.292 12.856 1.00 0.00 C ATOM 572 O PRO A 40 2.938 -12.299 13.530 1.00 0.00 O ATOM 573 CB PRO A 40 4.273 -10.213 11.208 1.00 0.00 C ATOM 574 CG PRO A 40 3.592 -8.950 10.808 1.00 0.00 C ATOM 575 CD PRO A 40 2.389 -9.364 10.007 1.00 0.00 C ATOM 0 HA PRO A 40 3.416 -12.246 11.128 1.00 0.00 H new ATOM 0 HB2 PRO A 40 4.840 -10.082 12.129 1.00 0.00 H new ATOM 0 HB3 PRO A 40 4.977 -10.542 10.444 1.00 0.00 H new ATOM 0 HG2 PRO A 40 3.298 -8.371 11.683 1.00 0.00 H new ATOM 0 HG3 PRO A 40 4.256 -8.319 10.217 1.00 0.00 H new ATOM 0 HD2 PRO A 40 1.557 -8.674 10.146 1.00 0.00 H new ATOM 0 HD3 PRO A 40 2.607 -9.390 8.939 1.00 0.00 H new ATOM 583 N SER A 41 2.113 -10.214 13.343 1.00 0.00 N ATOM 584 CA SER A 41 1.664 -10.149 14.729 1.00 0.00 C ATOM 585 C SER A 41 0.693 -8.990 14.932 1.00 0.00 C ATOM 586 O SER A 41 0.951 -7.867 14.500 1.00 0.00 O ATOM 587 CB SER A 41 2.861 -9.997 15.669 1.00 0.00 C ATOM 588 OG SER A 41 2.450 -10.009 17.025 1.00 0.00 O ATOM 0 H SER A 41 1.922 -9.373 12.798 1.00 0.00 H new ATOM 0 HA SER A 41 1.145 -11.079 14.961 1.00 0.00 H new ATOM 0 HB2 SER A 41 3.570 -10.806 15.494 1.00 0.00 H new ATOM 0 HB3 SER A 41 3.382 -9.064 15.452 1.00 0.00 H new ATOM 0 HG SER A 41 3.234 -9.912 17.605 1.00 0.00 H new ATOM 594 N GLY A 42 -0.425 -9.271 15.594 1.00 0.00 N ATOM 595 CA GLY A 42 -1.418 -8.243 15.843 1.00 0.00 C ATOM 596 C GLY A 42 -0.798 -6.935 16.295 1.00 0.00 C ATOM 597 O GLY A 42 -0.077 -6.877 17.291 1.00 0.00 O ATOM 0 H GLY A 42 -0.661 -10.193 15.962 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -1.996 -8.073 14.935 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -2.116 -8.593 16.604 1.00 0.00 H new ATOM 601 N PRO A 43 -1.078 -5.855 15.551 1.00 0.00 N ATOM 602 CA PRO A 43 -0.551 -4.523 15.861 1.00 0.00 C ATOM 603 C PRO A 43 -1.170 -3.934 17.124 1.00 0.00 C ATOM 604 O PRO A 43 -2.387 -3.968 17.304 1.00 0.00 O ATOM 605 CB PRO A 43 -0.944 -3.692 14.636 1.00 0.00 C ATOM 606 CG PRO A 43 -2.136 -4.387 14.073 1.00 0.00 C ATOM 607 CD PRO A 43 -1.930 -5.851 14.350 1.00 0.00 C ATOM 0 HA PRO A 43 0.522 -4.544 16.053 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -1.179 -2.665 14.914 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -0.132 -3.648 13.910 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -3.054 -4.027 14.538 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -2.227 -4.201 13.003 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -2.876 -6.363 14.527 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -1.446 -6.354 13.513 1.00 0.00 H new ATOM 615 N SER A 44 -0.325 -3.393 17.995 1.00 0.00 N ATOM 616 CA SER A 44 -0.789 -2.800 19.244 1.00 0.00 C ATOM 617 C SER A 44 -1.421 -1.434 18.994 1.00 0.00 C ATOM 618 O SER A 44 -0.786 -0.535 18.443 1.00 0.00 O ATOM 619 CB SER A 44 0.372 -2.664 20.231 1.00 0.00 C ATOM 620 OG SER A 44 1.464 -1.979 19.644 1.00 0.00 O ATOM 0 H SER A 44 0.685 -3.353 17.859 1.00 0.00 H new ATOM 0 HA SER A 44 -1.545 -3.459 19.672 1.00 0.00 H new ATOM 0 HB2 SER A 44 0.037 -2.128 21.119 1.00 0.00 H new ATOM 0 HB3 SER A 44 0.693 -3.653 20.558 1.00 0.00 H new ATOM 0 HG SER A 44 1.128 -1.265 19.063 1.00 0.00 H new ATOM 626 N SER A 45 -2.677 -1.287 19.403 1.00 0.00 N ATOM 627 CA SER A 45 -3.398 -0.032 19.221 1.00 0.00 C ATOM 628 C SER A 45 -2.559 1.150 19.694 1.00 0.00 C ATOM 629 O SER A 45 -2.126 1.198 20.844 1.00 0.00 O ATOM 630 CB SER A 45 -4.725 -0.067 19.981 1.00 0.00 C ATOM 631 OG SER A 45 -4.515 0.030 21.379 1.00 0.00 O ATOM 0 H SER A 45 -3.216 -2.021 19.862 1.00 0.00 H new ATOM 0 HA SER A 45 -3.600 0.091 18.157 1.00 0.00 H new ATOM 0 HB2 SER A 45 -5.360 0.754 19.648 1.00 0.00 H new ATOM 0 HB3 SER A 45 -5.254 -0.992 19.753 1.00 0.00 H new ATOM 0 HG SER A 45 -3.594 0.316 21.552 1.00 0.00 H new ATOM 637 N GLY A 46 -2.333 2.105 18.796 1.00 0.00 N ATOM 638 CA GLY A 46 -1.546 3.275 19.139 1.00 0.00 C ATOM 639 C GLY A 46 -0.746 3.801 17.964 1.00 0.00 C ATOM 640 O GLY A 46 0.427 3.452 17.834 1.00 0.00 O ATOM 0 H GLY A 46 -2.681 2.089 17.837 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -2.208 4.060 19.504 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -0.867 3.026 19.954 1.00 0.00 H new TER 644 GLY A 46 HETATM 645 ZN ZN A 201 -2.619 0.189 3.760 1.00 0.00 ZN