USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=13 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 Set 1.1: A 24 GLN : amide:sc=-0.00119 X(o=-0.18,f=-0.59) USER MOD Set 1.2: A 25 ASN : amide:sc= -0.175 K(o=-0.18,f=-4.6!) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot -57:sc= 0.00348 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 145:sc= 0.0858 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.0305 X(o=-0.03,f=-0.38) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -1.36 X(o=-1.4,f=-1.5) USER MOD Single : A 36 THR OG1 : rot 32:sc= 0.163 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot -58:sc= 0.731 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot -58:sc= 0.143 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -1.746 -32.526 1.332 1.00 0.00 N ATOM 2 CA GLY A 1 -1.873 -31.267 2.043 1.00 0.00 C ATOM 3 C GLY A 1 -1.877 -31.448 3.547 1.00 0.00 C ATOM 4 O GLY A 1 -2.932 -31.631 4.155 1.00 0.00 O ATOM 0 H1 GLY A 1 -1.748 -32.348 0.307 1.00 0.00 H new ATOM 0 H2 GLY A 1 -0.854 -32.988 1.601 1.00 0.00 H new ATOM 0 H3 GLY A 1 -2.545 -33.145 1.577 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -1.050 -30.610 1.762 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -2.795 -30.772 1.737 1.00 0.00 H new ATOM 8 N SER A 2 -0.693 -31.400 4.151 1.00 0.00 N ATOM 9 CA SER A 2 -0.564 -31.567 5.593 1.00 0.00 C ATOM 10 C SER A 2 0.135 -30.363 6.218 1.00 0.00 C ATOM 11 O SER A 2 1.030 -29.770 5.617 1.00 0.00 O ATOM 12 CB SER A 2 0.214 -32.845 5.913 1.00 0.00 C ATOM 13 OG SER A 2 -0.010 -33.257 7.250 1.00 0.00 O ATOM 0 H SER A 2 0.190 -31.247 3.663 1.00 0.00 H new ATOM 0 HA SER A 2 -1.566 -31.645 6.016 1.00 0.00 H new ATOM 0 HB2 SER A 2 -0.087 -33.639 5.229 1.00 0.00 H new ATOM 0 HB3 SER A 2 1.279 -32.675 5.755 1.00 0.00 H new ATOM 0 HG SER A 2 0.497 -34.077 7.429 1.00 0.00 H new ATOM 19 N SER A 3 -0.282 -30.008 7.430 1.00 0.00 N ATOM 20 CA SER A 3 0.301 -28.873 8.136 1.00 0.00 C ATOM 21 C SER A 3 0.129 -27.587 7.332 1.00 0.00 C ATOM 22 O SER A 3 1.037 -26.759 7.263 1.00 0.00 O ATOM 23 CB SER A 3 1.785 -29.122 8.410 1.00 0.00 C ATOM 24 OG SER A 3 2.243 -28.332 9.493 1.00 0.00 O ATOM 0 H SER A 3 -1.021 -30.490 7.943 1.00 0.00 H new ATOM 0 HA SER A 3 -0.222 -28.760 9.086 1.00 0.00 H new ATOM 0 HB2 SER A 3 1.945 -30.177 8.632 1.00 0.00 H new ATOM 0 HB3 SER A 3 2.366 -28.893 7.517 1.00 0.00 H new ATOM 0 HG SER A 3 2.075 -27.386 9.302 1.00 0.00 H new ATOM 30 N GLY A 4 -1.043 -27.428 6.725 1.00 0.00 N ATOM 31 CA GLY A 4 -1.313 -26.241 5.934 1.00 0.00 C ATOM 32 C GLY A 4 -1.478 -25.000 6.788 1.00 0.00 C ATOM 33 O GLY A 4 -1.670 -25.093 8.000 1.00 0.00 O ATOM 0 H GLY A 4 -1.810 -28.099 6.767 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.498 -26.086 5.227 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -2.218 -26.397 5.347 1.00 0.00 H new ATOM 37 N SER A 5 -1.401 -23.834 6.155 1.00 0.00 N ATOM 38 CA SER A 5 -1.538 -22.568 6.866 1.00 0.00 C ATOM 39 C SER A 5 -1.757 -21.417 5.888 1.00 0.00 C ATOM 40 O SER A 5 -0.968 -21.212 4.966 1.00 0.00 O ATOM 41 CB SER A 5 -0.295 -22.300 7.716 1.00 0.00 C ATOM 42 OG SER A 5 -0.336 -21.002 8.285 1.00 0.00 O ATOM 0 H SER A 5 -1.245 -23.739 5.152 1.00 0.00 H new ATOM 0 HA SER A 5 -2.408 -22.638 7.519 1.00 0.00 H new ATOM 0 HB2 SER A 5 -0.225 -23.046 8.508 1.00 0.00 H new ATOM 0 HB3 SER A 5 0.599 -22.403 7.101 1.00 0.00 H new ATOM 0 HG SER A 5 0.469 -20.856 8.825 1.00 0.00 H new ATOM 48 N SER A 6 -2.836 -20.668 6.098 1.00 0.00 N ATOM 49 CA SER A 6 -3.163 -19.540 5.234 1.00 0.00 C ATOM 50 C SER A 6 -4.150 -18.600 5.919 1.00 0.00 C ATOM 51 O SER A 6 -4.937 -19.019 6.767 1.00 0.00 O ATOM 52 CB SER A 6 -3.747 -20.037 3.910 1.00 0.00 C ATOM 53 OG SER A 6 -3.977 -18.960 3.018 1.00 0.00 O ATOM 0 H SER A 6 -3.498 -20.822 6.859 1.00 0.00 H new ATOM 0 HA SER A 6 -2.244 -18.989 5.033 1.00 0.00 H new ATOM 0 HB2 SER A 6 -3.063 -20.752 3.453 1.00 0.00 H new ATOM 0 HB3 SER A 6 -4.682 -20.565 4.097 1.00 0.00 H new ATOM 0 HG SER A 6 -4.349 -19.304 2.179 1.00 0.00 H new ATOM 59 N GLY A 7 -4.103 -17.326 5.542 1.00 0.00 N ATOM 60 CA GLY A 7 -4.997 -16.345 6.129 1.00 0.00 C ATOM 61 C GLY A 7 -5.914 -15.710 5.103 1.00 0.00 C ATOM 62 O GLY A 7 -6.160 -16.281 4.040 1.00 0.00 O ATOM 0 H GLY A 7 -3.462 -16.956 4.841 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.598 -16.823 6.903 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -4.409 -15.568 6.617 1.00 0.00 H new ATOM 66 N THR A 8 -6.425 -14.524 5.421 1.00 0.00 N ATOM 67 CA THR A 8 -7.322 -13.812 4.521 1.00 0.00 C ATOM 68 C THR A 8 -6.645 -13.520 3.187 1.00 0.00 C ATOM 69 O THR A 8 -5.449 -13.236 3.135 1.00 0.00 O ATOM 70 CB THR A 8 -7.803 -12.486 5.140 1.00 0.00 C ATOM 71 OG1 THR A 8 -8.294 -12.714 6.466 1.00 0.00 O ATOM 72 CG2 THR A 8 -8.897 -11.857 4.290 1.00 0.00 C ATOM 0 H THR A 8 -6.232 -14.037 6.296 1.00 0.00 H new ATOM 0 HA THR A 8 -8.182 -14.460 4.355 1.00 0.00 H new ATOM 0 HB THR A 8 -6.956 -11.801 5.179 1.00 0.00 H new ATOM 0 HG1 THR A 8 -8.596 -11.866 6.853 1.00 0.00 H new ATOM 0 HG21 THR A 8 -9.221 -10.922 4.747 1.00 0.00 H new ATOM 0 HG22 THR A 8 -8.512 -11.658 3.290 1.00 0.00 H new ATOM 0 HG23 THR A 8 -9.744 -12.540 4.223 1.00 0.00 H new ATOM 80 N GLY A 9 -7.418 -13.592 2.107 1.00 0.00 N ATOM 81 CA GLY A 9 -6.875 -13.332 0.787 1.00 0.00 C ATOM 82 C GLY A 9 -6.175 -11.990 0.701 1.00 0.00 C ATOM 83 O GLY A 9 -6.041 -11.289 1.703 1.00 0.00 O ATOM 0 H GLY A 9 -8.411 -13.826 2.123 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -6.172 -14.122 0.525 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -7.680 -13.366 0.053 1.00 0.00 H new ATOM 87 N GLU A 10 -5.728 -11.633 -0.499 1.00 0.00 N ATOM 88 CA GLU A 10 -5.037 -10.367 -0.709 1.00 0.00 C ATOM 89 C GLU A 10 -6.034 -9.233 -0.930 1.00 0.00 C ATOM 90 O GLU A 10 -7.136 -9.449 -1.433 1.00 0.00 O ATOM 91 CB GLU A 10 -4.091 -10.470 -1.908 1.00 0.00 C ATOM 92 CG GLU A 10 -3.206 -9.249 -2.092 1.00 0.00 C ATOM 93 CD GLU A 10 -2.059 -9.205 -1.100 1.00 0.00 C ATOM 94 OE1 GLU A 10 -0.997 -9.793 -1.396 1.00 0.00 O ATOM 95 OE2 GLU A 10 -2.223 -8.585 -0.029 1.00 0.00 O ATOM 0 H GLU A 10 -5.832 -12.202 -1.339 1.00 0.00 H new ATOM 0 HA GLU A 10 -4.455 -10.147 0.186 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -3.460 -11.351 -1.788 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -4.680 -10.621 -2.813 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -2.805 -9.245 -3.106 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -3.810 -8.348 -1.984 1.00 0.00 H new ATOM 102 N LYS A 11 -5.638 -8.023 -0.550 1.00 0.00 N ATOM 103 CA LYS A 11 -6.494 -6.853 -0.705 1.00 0.00 C ATOM 104 C LYS A 11 -5.961 -5.930 -1.797 1.00 0.00 C ATOM 105 O LYS A 11 -4.755 -5.823 -2.018 1.00 0.00 O ATOM 106 CB LYS A 11 -6.596 -6.090 0.617 1.00 0.00 C ATOM 107 CG LYS A 11 -7.362 -6.839 1.694 1.00 0.00 C ATOM 108 CD LYS A 11 -8.846 -6.911 1.375 1.00 0.00 C ATOM 109 CE LYS A 11 -9.667 -7.250 2.610 1.00 0.00 C ATOM 110 NZ LYS A 11 -11.129 -7.179 2.341 1.00 0.00 N ATOM 0 H LYS A 11 -4.728 -7.827 -0.132 1.00 0.00 H new ATOM 0 HA LYS A 11 -7.487 -7.197 -0.996 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.591 -5.874 0.981 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -7.082 -5.131 0.437 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.961 -7.848 1.792 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -7.219 -6.344 2.655 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -9.178 -5.956 0.967 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -9.017 -7.663 0.605 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -9.409 -8.252 2.954 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -9.412 -6.561 3.416 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -11.653 -7.417 3.207 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -11.380 -6.216 2.038 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -11.377 -7.854 1.590 1.00 0.00 H new ATOM 124 N PRO A 12 -6.879 -5.245 -2.494 1.00 0.00 N ATOM 125 CA PRO A 12 -6.524 -4.318 -3.573 1.00 0.00 C ATOM 126 C PRO A 12 -5.839 -3.059 -3.052 1.00 0.00 C ATOM 127 O PRO A 12 -5.394 -2.216 -3.831 1.00 0.00 O ATOM 128 CB PRO A 12 -7.876 -3.969 -4.200 1.00 0.00 C ATOM 129 CG PRO A 12 -8.867 -4.184 -3.109 1.00 0.00 C ATOM 130 CD PRO A 12 -8.335 -5.323 -2.284 1.00 0.00 C ATOM 0 HA PRO A 12 -5.815 -4.760 -4.273 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.894 -2.938 -4.553 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.090 -4.604 -5.059 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -8.982 -3.285 -2.504 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.850 -4.423 -3.516 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.596 -5.213 -1.231 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.738 -6.281 -2.614 1.00 0.00 H new ATOM 138 N TYR A 13 -5.757 -2.938 -1.732 1.00 0.00 N ATOM 139 CA TYR A 13 -5.127 -1.781 -1.108 1.00 0.00 C ATOM 140 C TYR A 13 -3.732 -2.129 -0.597 1.00 0.00 C ATOM 141 O TYR A 13 -3.300 -1.640 0.447 1.00 0.00 O ATOM 142 CB TYR A 13 -5.990 -1.264 0.044 1.00 0.00 C ATOM 143 CG TYR A 13 -7.407 -0.930 -0.363 1.00 0.00 C ATOM 144 CD1 TYR A 13 -8.337 -1.934 -0.604 1.00 0.00 C ATOM 145 CD2 TYR A 13 -7.817 0.390 -0.507 1.00 0.00 C ATOM 146 CE1 TYR A 13 -9.633 -1.633 -0.977 1.00 0.00 C ATOM 147 CE2 TYR A 13 -9.110 0.701 -0.878 1.00 0.00 C ATOM 148 CZ TYR A 13 -10.015 -0.314 -1.113 1.00 0.00 C ATOM 149 OH TYR A 13 -11.305 -0.010 -1.483 1.00 0.00 O ATOM 0 H TYR A 13 -6.119 -3.627 -1.073 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.033 -1.000 -1.862 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.015 -2.015 0.833 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.523 -0.374 0.466 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -8.042 -2.967 -0.498 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -7.111 1.187 -0.325 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -10.343 -2.426 -1.161 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -9.411 1.733 -0.984 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.410 0.963 -1.532 1.00 0.00 H new ATOM 159 N LYS A 14 -3.032 -2.979 -1.341 1.00 0.00 N ATOM 160 CA LYS A 14 -1.685 -3.394 -0.967 1.00 0.00 C ATOM 161 C LYS A 14 -0.639 -2.491 -1.612 1.00 0.00 C ATOM 162 O LYS A 14 -0.596 -2.348 -2.834 1.00 0.00 O ATOM 163 CB LYS A 14 -1.444 -4.847 -1.379 1.00 0.00 C ATOM 164 CG LYS A 14 0.025 -5.233 -1.419 1.00 0.00 C ATOM 165 CD LYS A 14 0.211 -6.734 -1.281 1.00 0.00 C ATOM 166 CE LYS A 14 1.556 -7.074 -0.657 1.00 0.00 C ATOM 167 NZ LYS A 14 1.503 -8.345 0.116 1.00 0.00 N ATOM 0 H LYS A 14 -3.376 -3.394 -2.207 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.593 -3.310 0.116 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.965 -5.504 -0.683 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.882 -5.014 -2.363 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.465 -4.896 -2.357 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.558 -4.724 -0.616 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.590 -7.146 -0.668 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.135 -7.203 -2.262 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.309 -7.157 -1.440 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.867 -6.262 0.000 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.409 -8.847 0.022 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.327 -8.134 1.119 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 0.736 -8.943 -0.252 1.00 0.00 H new ATOM 181 N CYS A 15 0.204 -1.883 -0.784 1.00 0.00 N ATOM 182 CA CYS A 15 1.251 -0.995 -1.273 1.00 0.00 C ATOM 183 C CYS A 15 2.256 -1.759 -2.131 1.00 0.00 C ATOM 184 O CYS A 15 2.376 -2.978 -2.026 1.00 0.00 O ATOM 185 CB CYS A 15 1.970 -0.325 -0.100 1.00 0.00 C ATOM 186 SG CYS A 15 3.354 0.751 -0.594 1.00 0.00 S ATOM 0 H CYS A 15 0.182 -1.990 0.230 1.00 0.00 H new ATOM 0 HA CYS A 15 0.783 -0.228 -1.890 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.249 0.265 0.465 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.346 -1.097 0.571 1.00 0.00 H new ATOM 191 N ASN A 16 2.974 -1.031 -2.980 1.00 0.00 N ATOM 192 CA ASN A 16 3.968 -1.640 -3.857 1.00 0.00 C ATOM 193 C ASN A 16 5.382 -1.295 -3.398 1.00 0.00 C ATOM 194 O ASN A 16 6.311 -2.081 -3.577 1.00 0.00 O ATOM 195 CB ASN A 16 3.760 -1.174 -5.299 1.00 0.00 C ATOM 196 CG ASN A 16 4.305 -2.163 -6.311 1.00 0.00 C ATOM 197 OD1 ASN A 16 4.061 -3.366 -6.213 1.00 0.00 O ATOM 198 ND2 ASN A 16 5.049 -1.660 -7.289 1.00 0.00 N ATOM 0 H ASN A 16 2.886 -0.020 -3.079 1.00 0.00 H new ATOM 0 HA ASN A 16 3.843 -2.722 -3.810 1.00 0.00 H new ATOM 0 HB2 ASN A 16 2.696 -1.023 -5.479 1.00 0.00 H new ATOM 0 HB3 ASN A 16 4.247 -0.209 -5.440 1.00 0.00 H new ATOM 0 HD21 ASN A 16 5.444 -2.277 -7.998 1.00 0.00 H new ATOM 0 HD22 ASN A 16 5.225 -0.656 -7.331 1.00 0.00 H new ATOM 205 N GLU A 17 5.535 -0.115 -2.805 1.00 0.00 N ATOM 206 CA GLU A 17 6.835 0.333 -2.321 1.00 0.00 C ATOM 207 C GLU A 17 7.404 -0.649 -1.302 1.00 0.00 C ATOM 208 O GLU A 17 8.535 -1.117 -1.437 1.00 0.00 O ATOM 209 CB GLU A 17 6.719 1.725 -1.695 1.00 0.00 C ATOM 210 CG GLU A 17 6.512 2.834 -2.713 1.00 0.00 C ATOM 211 CD GLU A 17 7.666 2.952 -3.690 1.00 0.00 C ATOM 212 OE1 GLU A 17 7.667 2.216 -4.699 1.00 0.00 O ATOM 213 OE2 GLU A 17 8.567 3.781 -3.446 1.00 0.00 O ATOM 0 H GLU A 17 4.775 0.547 -2.648 1.00 0.00 H new ATOM 0 HA GLU A 17 7.514 0.381 -3.172 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.887 1.729 -0.991 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.623 1.933 -1.122 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.591 2.648 -3.265 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.384 3.782 -2.191 1.00 0.00 H new ATOM 220 N CYS A 18 6.612 -0.957 -0.280 1.00 0.00 N ATOM 221 CA CYS A 18 7.036 -1.882 0.764 1.00 0.00 C ATOM 222 C CYS A 18 6.311 -3.219 0.633 1.00 0.00 C ATOM 223 O CYS A 18 6.933 -4.280 0.672 1.00 0.00 O ATOM 224 CB CYS A 18 6.771 -1.280 2.146 1.00 0.00 C ATOM 225 SG CYS A 18 5.025 -0.866 2.455 1.00 0.00 S ATOM 0 H CYS A 18 5.673 -0.579 -0.153 1.00 0.00 H new ATOM 0 HA CYS A 18 8.106 -2.055 0.649 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.106 -1.984 2.907 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.372 -0.378 2.259 1.00 0.00 H new ATOM 230 N GLY A 19 4.992 -3.158 0.477 1.00 0.00 N ATOM 231 CA GLY A 19 4.205 -4.370 0.341 1.00 0.00 C ATOM 232 C GLY A 19 3.234 -4.561 1.489 1.00 0.00 C ATOM 233 O GLY A 19 2.930 -5.691 1.875 1.00 0.00 O ATOM 0 H GLY A 19 4.455 -2.292 0.442 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.652 -4.337 -0.598 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.873 -5.230 0.287 1.00 0.00 H new ATOM 237 N LYS A 20 2.745 -3.455 2.039 1.00 0.00 N ATOM 238 CA LYS A 20 1.802 -3.504 3.151 1.00 0.00 C ATOM 239 C LYS A 20 0.385 -3.765 2.651 1.00 0.00 C ATOM 240 O LYS A 20 0.164 -3.964 1.456 1.00 0.00 O ATOM 241 CB LYS A 20 1.844 -2.194 3.940 1.00 0.00 C ATOM 242 CG LYS A 20 2.837 -2.206 5.088 1.00 0.00 C ATOM 243 CD LYS A 20 2.930 -0.846 5.760 1.00 0.00 C ATOM 244 CE LYS A 20 3.903 -0.867 6.929 1.00 0.00 C ATOM 245 NZ LYS A 20 4.440 0.489 7.229 1.00 0.00 N ATOM 0 H LYS A 20 2.986 -2.512 1.733 1.00 0.00 H new ATOM 0 HA LYS A 20 2.093 -4.325 3.807 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.096 -1.379 3.261 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.849 -1.985 4.334 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.538 -2.955 5.821 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.820 -2.497 4.717 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.250 -0.101 5.032 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.943 -0.545 6.112 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.401 -1.262 7.812 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.728 -1.542 6.702 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.099 0.432 8.032 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.941 0.856 6.395 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.655 1.128 7.470 1.00 0.00 H new ATOM 259 N VAL A 21 -0.573 -3.761 3.572 1.00 0.00 N ATOM 260 CA VAL A 21 -1.969 -3.994 3.225 1.00 0.00 C ATOM 261 C VAL A 21 -2.899 -3.149 4.088 1.00 0.00 C ATOM 262 O VAL A 21 -2.629 -2.917 5.267 1.00 0.00 O ATOM 263 CB VAL A 21 -2.347 -5.479 3.384 1.00 0.00 C ATOM 264 CG1 VAL A 21 -3.828 -5.686 3.105 1.00 0.00 C ATOM 265 CG2 VAL A 21 -1.497 -6.345 2.467 1.00 0.00 C ATOM 0 H VAL A 21 -0.407 -3.599 4.565 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.087 -3.707 2.180 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.151 -5.778 4.414 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -4.076 -6.741 3.222 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -4.417 -5.095 3.806 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -4.054 -5.371 2.086 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -1.777 -7.391 2.592 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.660 -6.047 1.431 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -0.444 -6.218 2.720 1.00 0.00 H new ATOM 275 N PHE A 22 -3.996 -2.692 3.494 1.00 0.00 N ATOM 276 CA PHE A 22 -4.968 -1.871 4.209 1.00 0.00 C ATOM 277 C PHE A 22 -6.392 -2.228 3.792 1.00 0.00 C ATOM 278 O PHE A 22 -6.603 -3.007 2.862 1.00 0.00 O ATOM 279 CB PHE A 22 -4.704 -0.387 3.947 1.00 0.00 C ATOM 280 CG PHE A 22 -3.268 0.010 4.143 1.00 0.00 C ATOM 281 CD1 PHE A 22 -2.804 0.388 5.392 1.00 0.00 C ATOM 282 CD2 PHE A 22 -2.383 0.006 3.076 1.00 0.00 C ATOM 283 CE1 PHE A 22 -1.484 0.754 5.575 1.00 0.00 C ATOM 284 CE2 PHE A 22 -1.062 0.370 3.254 1.00 0.00 C ATOM 285 CZ PHE A 22 -0.612 0.746 4.504 1.00 0.00 C ATOM 0 H PHE A 22 -4.235 -2.876 2.520 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.860 -2.069 5.275 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.003 -0.148 2.926 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.331 0.208 4.611 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.482 0.397 6.233 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.730 -0.285 2.095 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.135 1.046 6.554 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.382 0.360 2.415 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.420 1.033 4.644 1.00 0.00 H new ATOM 295 N THR A 23 -7.367 -1.651 4.488 1.00 0.00 N ATOM 296 CA THR A 23 -8.771 -1.908 4.193 1.00 0.00 C ATOM 297 C THR A 23 -9.463 -0.652 3.678 1.00 0.00 C ATOM 298 O THR A 23 -10.441 -0.732 2.935 1.00 0.00 O ATOM 299 CB THR A 23 -9.522 -2.421 5.436 1.00 0.00 C ATOM 300 OG1 THR A 23 -10.887 -2.697 5.105 1.00 0.00 O ATOM 301 CG2 THR A 23 -9.464 -1.400 6.563 1.00 0.00 C ATOM 0 H THR A 23 -7.210 -1.003 5.260 1.00 0.00 H new ATOM 0 HA THR A 23 -8.796 -2.676 3.420 1.00 0.00 H new ATOM 0 HB THR A 23 -9.038 -3.338 5.773 1.00 0.00 H new ATOM 0 HG1 THR A 23 -11.357 -3.024 5.900 1.00 0.00 H new ATOM 0 HG21 THR A 23 -10.001 -1.784 7.430 1.00 0.00 H new ATOM 0 HG22 THR A 23 -8.424 -1.215 6.833 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.925 -0.469 6.234 1.00 0.00 H new ATOM 309 N GLN A 24 -8.949 0.507 4.077 1.00 0.00 N ATOM 310 CA GLN A 24 -9.520 1.781 3.655 1.00 0.00 C ATOM 311 C GLN A 24 -8.524 2.571 2.812 1.00 0.00 C ATOM 312 O GLN A 24 -7.371 2.751 3.202 1.00 0.00 O ATOM 313 CB GLN A 24 -9.940 2.605 4.873 1.00 0.00 C ATOM 314 CG GLN A 24 -10.792 3.815 4.525 1.00 0.00 C ATOM 315 CD GLN A 24 -12.210 3.439 4.144 1.00 0.00 C ATOM 316 OE1 GLN A 24 -12.529 3.288 2.964 1.00 0.00 O ATOM 317 NE2 GLN A 24 -13.072 3.286 5.143 1.00 0.00 N ATOM 0 H GLN A 24 -8.139 0.590 4.691 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.399 1.572 3.046 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.495 1.966 5.560 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -9.047 2.940 5.400 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -10.817 4.495 5.377 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -10.329 4.355 3.699 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -12.765 3.421 6.106 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -14.041 3.034 4.947 1.00 0.00 H new ATOM 326 N ASN A 25 -8.977 3.038 1.653 1.00 0.00 N ATOM 327 CA ASN A 25 -8.124 3.808 0.753 1.00 0.00 C ATOM 328 C ASN A 25 -7.249 4.782 1.535 1.00 0.00 C ATOM 329 O ASN A 25 -6.022 4.733 1.454 1.00 0.00 O ATOM 330 CB ASN A 25 -8.977 4.572 -0.261 1.00 0.00 C ATOM 331 CG ASN A 25 -10.229 5.159 0.361 1.00 0.00 C ATOM 332 OD1 ASN A 25 -10.178 6.192 1.028 1.00 0.00 O ATOM 333 ND2 ASN A 25 -11.362 4.500 0.145 1.00 0.00 N ATOM 0 H ASN A 25 -9.929 2.897 1.315 1.00 0.00 H new ATOM 0 HA ASN A 25 -7.476 3.112 0.221 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -8.383 5.373 -0.700 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -9.258 3.902 -1.073 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -12.237 4.847 0.539 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -11.357 3.647 -0.415 1.00 0.00 H new ATOM 340 N SER A 26 -7.889 5.668 2.292 1.00 0.00 N ATOM 341 CA SER A 26 -7.169 6.656 3.087 1.00 0.00 C ATOM 342 C SER A 26 -5.931 6.039 3.731 1.00 0.00 C ATOM 343 O SER A 26 -4.806 6.475 3.485 1.00 0.00 O ATOM 344 CB SER A 26 -8.084 7.238 4.166 1.00 0.00 C ATOM 345 OG SER A 26 -7.449 8.304 4.852 1.00 0.00 O ATOM 0 H SER A 26 -8.904 5.722 2.371 1.00 0.00 H new ATOM 0 HA SER A 26 -6.848 7.458 2.422 1.00 0.00 H new ATOM 0 HB2 SER A 26 -9.008 7.594 3.711 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.358 6.457 4.875 1.00 0.00 H new ATOM 0 HG SER A 26 -8.055 8.660 5.535 1.00 0.00 H new ATOM 351 N HIS A 27 -6.148 5.021 4.557 1.00 0.00 N ATOM 352 CA HIS A 27 -5.050 4.342 5.237 1.00 0.00 C ATOM 353 C HIS A 27 -3.912 4.041 4.266 1.00 0.00 C ATOM 354 O HIS A 27 -2.738 4.108 4.630 1.00 0.00 O ATOM 355 CB HIS A 27 -5.544 3.045 5.879 1.00 0.00 C ATOM 356 CG HIS A 27 -6.729 3.235 6.776 1.00 0.00 C ATOM 357 ND1 HIS A 27 -7.511 2.190 7.221 1.00 0.00 N ATOM 358 CD2 HIS A 27 -7.262 4.357 7.314 1.00 0.00 C ATOM 359 CE1 HIS A 27 -8.475 2.661 7.991 1.00 0.00 C ATOM 360 NE2 HIS A 27 -8.346 3.973 8.064 1.00 0.00 N ATOM 0 H HIS A 27 -7.073 4.648 4.772 1.00 0.00 H new ATOM 0 HA HIS A 27 -4.673 5.004 6.016 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -5.803 2.336 5.093 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -4.731 2.601 6.453 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -6.902 5.366 7.179 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -9.239 2.073 8.478 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -8.953 4.600 8.592 1.00 0.00 H new ATOM 368 N LEU A 28 -4.268 3.709 3.030 1.00 0.00 N ATOM 369 CA LEU A 28 -3.277 3.397 2.006 1.00 0.00 C ATOM 370 C LEU A 28 -2.692 4.672 1.408 1.00 0.00 C ATOM 371 O LEU A 28 -1.526 4.996 1.630 1.00 0.00 O ATOM 372 CB LEU A 28 -3.906 2.544 0.903 1.00 0.00 C ATOM 373 CG LEU A 28 -3.136 2.479 -0.416 1.00 0.00 C ATOM 374 CD1 LEU A 28 -1.759 1.869 -0.201 1.00 0.00 C ATOM 375 CD2 LEU A 28 -3.917 1.683 -1.451 1.00 0.00 C ATOM 0 H LEU A 28 -5.235 3.649 2.713 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.470 2.835 2.476 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.027 1.529 1.281 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.905 2.929 0.699 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.007 3.495 -0.789 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.226 1.831 -1.151 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.197 2.479 0.506 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.866 0.859 0.196 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.354 1.647 -2.383 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.077 0.669 -1.085 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.880 2.162 -1.627 1.00 0.00 H new ATOM 387 N ALA A 29 -3.511 5.393 0.649 1.00 0.00 N ATOM 388 CA ALA A 29 -3.077 6.635 0.022 1.00 0.00 C ATOM 389 C ALA A 29 -2.145 7.417 0.941 1.00 0.00 C ATOM 390 O ALA A 29 -1.093 7.894 0.515 1.00 0.00 O ATOM 391 CB ALA A 29 -4.281 7.484 -0.358 1.00 0.00 C ATOM 0 H ALA A 29 -4.479 5.138 0.454 1.00 0.00 H new ATOM 0 HA ALA A 29 -2.525 6.382 -0.883 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -3.941 8.408 -0.825 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -4.909 6.933 -1.058 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -4.857 7.720 0.537 1.00 0.00 H new ATOM 397 N ARG A 30 -2.538 7.546 2.204 1.00 0.00 N ATOM 398 CA ARG A 30 -1.738 8.272 3.183 1.00 0.00 C ATOM 399 C ARG A 30 -0.443 7.524 3.490 1.00 0.00 C ATOM 400 O ARG A 30 0.615 8.133 3.647 1.00 0.00 O ATOM 401 CB ARG A 30 -2.536 8.481 4.471 1.00 0.00 C ATOM 402 CG ARG A 30 -2.575 7.256 5.370 1.00 0.00 C ATOM 403 CD ARG A 30 -3.492 7.470 6.564 1.00 0.00 C ATOM 404 NE ARG A 30 -2.870 8.304 7.589 1.00 0.00 N ATOM 405 CZ ARG A 30 -1.983 7.851 8.467 1.00 0.00 C ATOM 406 NH1 ARG A 30 -1.614 6.578 8.445 1.00 0.00 N ATOM 407 NH2 ARG A 30 -1.461 8.672 9.369 1.00 0.00 N ATOM 0 H ARG A 30 -3.406 7.157 2.573 1.00 0.00 H new ATOM 0 HA ARG A 30 -1.484 9.244 2.759 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -2.103 9.314 5.025 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -3.556 8.765 4.214 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -2.917 6.394 4.797 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -1.568 7.028 5.719 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -4.419 7.937 6.230 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -3.758 6.505 6.994 1.00 0.00 H new ATOM 0 HE ARG A 30 -3.131 9.289 7.633 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -2.012 5.944 7.752 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -0.932 6.233 9.121 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -1.741 9.653 9.389 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -0.780 8.323 10.043 1.00 0.00 H new ATOM 421 N HIS A 31 -0.536 6.201 3.575 1.00 0.00 N ATOM 422 CA HIS A 31 0.627 5.370 3.863 1.00 0.00 C ATOM 423 C HIS A 31 1.735 5.613 2.843 1.00 0.00 C ATOM 424 O HIS A 31 2.874 5.903 3.207 1.00 0.00 O ATOM 425 CB HIS A 31 0.236 3.891 3.865 1.00 0.00 C ATOM 426 CG HIS A 31 1.364 2.973 3.510 1.00 0.00 C ATOM 427 ND1 HIS A 31 2.414 2.705 4.363 1.00 0.00 N ATOM 428 CD2 HIS A 31 1.603 2.257 2.386 1.00 0.00 C ATOM 429 CE1 HIS A 31 3.250 1.865 3.779 1.00 0.00 C ATOM 430 NE2 HIS A 31 2.780 1.578 2.579 1.00 0.00 N ATOM 0 H HIS A 31 -1.405 5.682 3.449 1.00 0.00 H new ATOM 0 HA HIS A 31 1.000 5.641 4.851 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.141 3.625 4.852 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.581 3.739 3.160 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.527 3.095 5.299 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.983 2.226 1.502 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.162 1.479 4.210 1.00 0.00 H new ATOM 438 N ARG A 32 1.392 5.493 1.564 1.00 0.00 N ATOM 439 CA ARG A 32 2.358 5.698 0.492 1.00 0.00 C ATOM 440 C ARG A 32 3.157 6.979 0.717 1.00 0.00 C ATOM 441 O ARG A 32 4.261 7.133 0.198 1.00 0.00 O ATOM 442 CB ARG A 32 1.645 5.760 -0.861 1.00 0.00 C ATOM 443 CG ARG A 32 0.941 4.467 -1.237 1.00 0.00 C ATOM 444 CD ARG A 32 -0.076 4.689 -2.346 1.00 0.00 C ATOM 445 NE ARG A 32 -0.616 3.431 -2.854 1.00 0.00 N ATOM 446 CZ ARG A 32 -1.252 3.320 -4.015 1.00 0.00 C ATOM 447 NH1 ARG A 32 -1.427 4.386 -4.783 1.00 0.00 N ATOM 448 NH2 ARG A 32 -1.714 2.140 -4.409 1.00 0.00 N ATOM 0 H ARG A 32 0.453 5.255 1.246 1.00 0.00 H new ATOM 0 HA ARG A 32 3.049 4.855 0.493 1.00 0.00 H new ATOM 0 HB2 ARG A 32 0.915 6.569 -0.841 1.00 0.00 H new ATOM 0 HB3 ARG A 32 2.372 6.006 -1.635 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.677 3.731 -1.559 1.00 0.00 H new ATOM 0 HG3 ARG A 32 0.441 4.055 -0.360 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -0.891 5.308 -1.972 1.00 0.00 H new ATOM 0 HD3 ARG A 32 0.392 5.238 -3.163 1.00 0.00 H new ATOM 0 HE ARG A 32 -0.498 2.592 -2.286 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -1.073 5.294 -4.483 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -1.916 4.298 -5.674 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -1.581 1.318 -3.820 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -2.202 2.055 -5.301 1.00 0.00 H new ATOM 462 N GLY A 33 2.589 7.895 1.495 1.00 0.00 N ATOM 463 CA GLY A 33 3.261 9.151 1.774 1.00 0.00 C ATOM 464 C GLY A 33 4.648 8.950 2.351 1.00 0.00 C ATOM 465 O GLY A 33 5.572 9.702 2.041 1.00 0.00 O ATOM 0 H GLY A 33 1.676 7.790 1.937 1.00 0.00 H new ATOM 0 HA2 GLY A 33 3.334 9.733 0.855 1.00 0.00 H new ATOM 0 HA3 GLY A 33 2.661 9.733 2.473 1.00 0.00 H new ATOM 469 N ILE A 34 4.794 7.933 3.195 1.00 0.00 N ATOM 470 CA ILE A 34 6.079 7.637 3.817 1.00 0.00 C ATOM 471 C ILE A 34 7.152 7.375 2.765 1.00 0.00 C ATOM 472 O ILE A 34 8.335 7.627 2.994 1.00 0.00 O ATOM 473 CB ILE A 34 5.983 6.416 4.750 1.00 0.00 C ATOM 474 CG1 ILE A 34 5.950 5.123 3.933 1.00 0.00 C ATOM 475 CG2 ILE A 34 4.751 6.521 5.636 1.00 0.00 C ATOM 476 CD1 ILE A 34 5.922 3.871 4.783 1.00 0.00 C ATOM 0 H ILE A 34 4.039 7.301 3.463 1.00 0.00 H new ATOM 0 HA ILE A 34 6.355 8.513 4.404 1.00 0.00 H new ATOM 0 HB ILE A 34 6.865 6.397 5.390 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.072 5.133 3.287 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.824 5.091 3.283 1.00 0.00 H new ATOM 0 HG21 ILE A 34 4.698 5.650 6.290 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.814 7.426 6.241 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.857 6.563 5.013 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.899 2.993 4.137 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.813 3.837 5.410 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.034 3.880 5.415 1.00 0.00 H new ATOM 488 N HIS A 35 6.730 6.870 1.610 1.00 0.00 N ATOM 489 CA HIS A 35 7.655 6.577 0.520 1.00 0.00 C ATOM 490 C HIS A 35 7.901 7.818 -0.332 1.00 0.00 C ATOM 491 O HIS A 35 9.042 8.140 -0.666 1.00 0.00 O ATOM 492 CB HIS A 35 7.108 5.446 -0.350 1.00 0.00 C ATOM 493 CG HIS A 35 6.794 4.198 0.416 1.00 0.00 C ATOM 494 ND1 HIS A 35 7.735 3.512 1.155 1.00 0.00 N ATOM 495 CD2 HIS A 35 5.635 3.513 0.557 1.00 0.00 C ATOM 496 CE1 HIS A 35 7.168 2.459 1.716 1.00 0.00 C ATOM 497 NE2 HIS A 35 5.894 2.437 1.369 1.00 0.00 N ATOM 0 H HIS A 35 5.754 6.655 1.404 1.00 0.00 H new ATOM 0 HA HIS A 35 8.604 6.264 0.955 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.204 5.790 -0.853 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.836 5.212 -1.127 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.715 3.776 1.253 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.683 3.766 0.113 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.662 1.738 2.351 1.00 0.00 H new ATOM 505 N THR A 36 6.823 8.513 -0.683 1.00 0.00 N ATOM 506 CA THR A 36 6.921 9.717 -1.499 1.00 0.00 C ATOM 507 C THR A 36 7.474 10.884 -0.690 1.00 0.00 C ATOM 508 O THR A 36 6.906 11.270 0.331 1.00 0.00 O ATOM 509 CB THR A 36 5.552 10.114 -2.082 1.00 0.00 C ATOM 510 OG1 THR A 36 4.627 10.383 -1.022 1.00 0.00 O ATOM 511 CG2 THR A 36 5.002 9.010 -2.972 1.00 0.00 C ATOM 0 H THR A 36 5.871 8.262 -0.415 1.00 0.00 H new ATOM 0 HA THR A 36 7.603 9.490 -2.318 1.00 0.00 H new ATOM 0 HB THR A 36 5.686 11.013 -2.684 1.00 0.00 H new ATOM 0 HG1 THR A 36 5.108 10.757 -0.255 1.00 0.00 H new ATOM 0 HG21 THR A 36 4.035 9.313 -3.372 1.00 0.00 H new ATOM 0 HG22 THR A 36 5.694 8.827 -3.794 1.00 0.00 H new ATOM 0 HG23 THR A 36 4.883 8.097 -2.388 1.00 0.00 H new ATOM 519 N GLY A 37 8.587 11.445 -1.154 1.00 0.00 N ATOM 520 CA GLY A 37 9.198 12.564 -0.461 1.00 0.00 C ATOM 521 C GLY A 37 10.601 12.857 -0.956 1.00 0.00 C ATOM 522 O GLY A 37 10.822 13.835 -1.669 1.00 0.00 O ATOM 0 H GLY A 37 9.076 11.144 -1.997 1.00 0.00 H new ATOM 0 HA2 GLY A 37 8.578 13.451 -0.591 1.00 0.00 H new ATOM 0 HA3 GLY A 37 9.230 12.352 0.608 1.00 0.00 H new ATOM 526 N GLU A 38 11.550 12.007 -0.577 1.00 0.00 N ATOM 527 CA GLU A 38 12.939 12.182 -0.986 1.00 0.00 C ATOM 528 C GLU A 38 13.109 11.889 -2.474 1.00 0.00 C ATOM 529 O GLU A 38 13.115 10.732 -2.894 1.00 0.00 O ATOM 530 CB GLU A 38 13.853 11.269 -0.167 1.00 0.00 C ATOM 531 CG GLU A 38 13.981 11.683 1.290 1.00 0.00 C ATOM 532 CD GLU A 38 14.097 13.185 1.461 1.00 0.00 C ATOM 533 OE1 GLU A 38 14.812 13.821 0.659 1.00 0.00 O ATOM 534 OE2 GLU A 38 13.471 13.724 2.398 1.00 0.00 O ATOM 0 H GLU A 38 11.383 11.191 0.012 1.00 0.00 H new ATOM 0 HA GLU A 38 13.217 13.220 -0.804 1.00 0.00 H new ATOM 0 HB2 GLU A 38 13.470 10.249 -0.214 1.00 0.00 H new ATOM 0 HB3 GLU A 38 14.844 11.259 -0.621 1.00 0.00 H new ATOM 0 HG2 GLU A 38 13.113 11.324 1.844 1.00 0.00 H new ATOM 0 HG3 GLU A 38 14.858 11.203 1.725 1.00 0.00 H new ATOM 541 N LYS A 39 13.246 12.946 -3.267 1.00 0.00 N ATOM 542 CA LYS A 39 13.417 12.805 -4.708 1.00 0.00 C ATOM 543 C LYS A 39 14.823 13.218 -5.132 1.00 0.00 C ATOM 544 O LYS A 39 15.427 14.128 -4.563 1.00 0.00 O ATOM 545 CB LYS A 39 12.380 13.650 -5.450 1.00 0.00 C ATOM 546 CG LYS A 39 10.951 13.177 -5.246 1.00 0.00 C ATOM 547 CD LYS A 39 10.684 11.875 -5.982 1.00 0.00 C ATOM 548 CE LYS A 39 9.262 11.388 -5.754 1.00 0.00 C ATOM 549 NZ LYS A 39 8.301 12.020 -6.700 1.00 0.00 N ATOM 0 H LYS A 39 13.242 13.911 -2.936 1.00 0.00 H new ATOM 0 HA LYS A 39 13.273 11.756 -4.965 1.00 0.00 H new ATOM 0 HB2 LYS A 39 12.462 14.685 -5.118 1.00 0.00 H new ATOM 0 HB3 LYS A 39 12.609 13.638 -6.516 1.00 0.00 H new ATOM 0 HG2 LYS A 39 10.761 13.040 -4.182 1.00 0.00 H new ATOM 0 HG3 LYS A 39 10.260 13.943 -5.597 1.00 0.00 H new ATOM 0 HD2 LYS A 39 10.854 12.017 -7.049 1.00 0.00 H new ATOM 0 HD3 LYS A 39 11.389 11.114 -5.646 1.00 0.00 H new ATOM 0 HE2 LYS A 39 9.226 10.305 -5.870 1.00 0.00 H new ATOM 0 HE3 LYS A 39 8.962 11.609 -4.730 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 7.343 11.662 -6.512 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 8.316 13.052 -6.572 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 8.572 11.788 -7.677 1.00 0.00 H new ATOM 563 N PRO A 40 15.358 12.536 -6.156 1.00 0.00 N ATOM 564 CA PRO A 40 16.698 12.816 -6.680 1.00 0.00 C ATOM 565 C PRO A 40 16.768 14.154 -7.407 1.00 0.00 C ATOM 566 O PRO A 40 17.770 14.863 -7.327 1.00 0.00 O ATOM 567 CB PRO A 40 16.945 11.663 -7.656 1.00 0.00 C ATOM 568 CG PRO A 40 15.585 11.222 -8.073 1.00 0.00 C ATOM 569 CD PRO A 40 14.695 11.439 -6.881 1.00 0.00 C ATOM 0 HA PRO A 40 17.440 12.886 -5.885 1.00 0.00 H new ATOM 0 HB2 PRO A 40 17.535 11.989 -8.512 1.00 0.00 H new ATOM 0 HB3 PRO A 40 17.495 10.852 -7.179 1.00 0.00 H new ATOM 0 HG2 PRO A 40 15.235 11.796 -8.931 1.00 0.00 H new ATOM 0 HG3 PRO A 40 15.589 10.174 -8.371 1.00 0.00 H new ATOM 0 HD2 PRO A 40 13.682 11.709 -7.180 1.00 0.00 H new ATOM 0 HD3 PRO A 40 14.618 10.541 -6.268 1.00 0.00 H new ATOM 577 N SER A 41 15.696 14.494 -8.116 1.00 0.00 N ATOM 578 CA SER A 41 15.637 15.746 -8.861 1.00 0.00 C ATOM 579 C SER A 41 14.889 16.814 -8.069 1.00 0.00 C ATOM 580 O SER A 41 13.783 17.211 -8.433 1.00 0.00 O ATOM 581 CB SER A 41 14.958 15.528 -10.214 1.00 0.00 C ATOM 582 OG SER A 41 14.652 16.764 -10.837 1.00 0.00 O ATOM 0 H SER A 41 14.856 13.920 -8.190 1.00 0.00 H new ATOM 0 HA SER A 41 16.658 16.090 -9.027 1.00 0.00 H new ATOM 0 HB2 SER A 41 15.611 14.943 -10.862 1.00 0.00 H new ATOM 0 HB3 SER A 41 14.044 14.950 -10.077 1.00 0.00 H new ATOM 0 HG SER A 41 14.076 17.294 -10.247 1.00 0.00 H new ATOM 588 N GLY A 42 15.502 17.275 -6.983 1.00 0.00 N ATOM 589 CA GLY A 42 14.880 18.293 -6.156 1.00 0.00 C ATOM 590 C GLY A 42 14.541 17.785 -4.769 1.00 0.00 C ATOM 591 O GLY A 42 14.199 16.617 -4.578 1.00 0.00 O ATOM 0 H GLY A 42 16.418 16.962 -6.661 1.00 0.00 H new ATOM 0 HA2 GLY A 42 15.550 19.149 -6.073 1.00 0.00 H new ATOM 0 HA3 GLY A 42 13.971 18.647 -6.642 1.00 0.00 H new ATOM 595 N PRO A 43 14.636 18.674 -3.769 1.00 0.00 N ATOM 596 CA PRO A 43 14.342 18.332 -2.375 1.00 0.00 C ATOM 597 C PRO A 43 12.856 18.080 -2.140 1.00 0.00 C ATOM 598 O PRO A 43 12.472 17.059 -1.570 1.00 0.00 O ATOM 599 CB PRO A 43 14.803 19.570 -1.601 1.00 0.00 C ATOM 600 CG PRO A 43 14.715 20.685 -2.584 1.00 0.00 C ATOM 601 CD PRO A 43 15.037 20.083 -3.924 1.00 0.00 C ATOM 0 HA PRO A 43 14.838 17.411 -2.068 1.00 0.00 H new ATOM 0 HB2 PRO A 43 14.168 19.755 -0.735 1.00 0.00 H new ATOM 0 HB3 PRO A 43 15.821 19.449 -1.230 1.00 0.00 H new ATOM 0 HG2 PRO A 43 13.719 21.127 -2.584 1.00 0.00 H new ATOM 0 HG3 PRO A 43 15.417 21.481 -2.335 1.00 0.00 H new ATOM 0 HD2 PRO A 43 14.486 20.572 -4.727 1.00 0.00 H new ATOM 0 HD3 PRO A 43 16.097 20.176 -4.162 1.00 0.00 H new ATOM 609 N SER A 44 12.024 19.017 -2.584 1.00 0.00 N ATOM 610 CA SER A 44 10.580 18.898 -2.420 1.00 0.00 C ATOM 611 C SER A 44 9.920 18.455 -3.722 1.00 0.00 C ATOM 612 O SER A 44 9.053 17.581 -3.726 1.00 0.00 O ATOM 613 CB SER A 44 9.986 20.231 -1.961 1.00 0.00 C ATOM 614 OG SER A 44 10.087 20.377 -0.555 1.00 0.00 O ATOM 0 H SER A 44 12.325 19.867 -3.060 1.00 0.00 H new ATOM 0 HA SER A 44 10.387 18.141 -1.660 1.00 0.00 H new ATOM 0 HB2 SER A 44 10.506 21.053 -2.453 1.00 0.00 H new ATOM 0 HB3 SER A 44 8.940 20.289 -2.262 1.00 0.00 H new ATOM 0 HG SER A 44 9.702 21.237 -0.287 1.00 0.00 H new ATOM 620 N SER A 45 10.336 19.066 -4.827 1.00 0.00 N ATOM 621 CA SER A 45 9.783 18.739 -6.136 1.00 0.00 C ATOM 622 C SER A 45 8.314 19.142 -6.221 1.00 0.00 C ATOM 623 O SER A 45 7.495 18.426 -6.796 1.00 0.00 O ATOM 624 CB SER A 45 9.930 17.242 -6.415 1.00 0.00 C ATOM 625 OG SER A 45 9.739 16.959 -7.790 1.00 0.00 O ATOM 0 H SER A 45 11.054 19.790 -4.842 1.00 0.00 H new ATOM 0 HA SER A 45 10.339 19.298 -6.888 1.00 0.00 H new ATOM 0 HB2 SER A 45 10.920 16.907 -6.105 1.00 0.00 H new ATOM 0 HB3 SER A 45 9.205 16.685 -5.822 1.00 0.00 H new ATOM 0 HG SER A 45 8.854 17.273 -8.069 1.00 0.00 H new ATOM 631 N GLY A 46 7.989 20.295 -5.644 1.00 0.00 N ATOM 632 CA GLY A 46 6.620 20.774 -5.665 1.00 0.00 C ATOM 633 C GLY A 46 6.500 22.207 -5.185 1.00 0.00 C ATOM 634 O GLY A 46 7.000 23.108 -5.858 1.00 0.00 O ATOM 0 H GLY A 46 8.649 20.905 -5.163 1.00 0.00 H new ATOM 0 HA2 GLY A 46 6.228 20.700 -6.679 1.00 0.00 H new ATOM 0 HA3 GLY A 46 6.004 20.131 -5.037 1.00 0.00 H new TER 638 GLY A 46 HETATM 639 ZN ZN A 201 4.387 1.118 1.524 1.00 0.00 ZN