USER MOD reduce.3.24.130724 H: found=0, std=0, add=151, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 153 hydrogens (9 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 20 HYP H : A 20 HYP N : A 19 ARG C :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= 0.295 X(o=0.29,f=-0.026) USER MOD Single : A 12 HIS : no HD1:sc= -2.86! C(o=-2.9!,f=-3.1!) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 HYP OD1 : rot 100:sc= 0 USER MOD Single : A 21 SER OG : rot 107:sc= 0.124 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -1.085 8.292 1.294 1.00 0.00 N ATOM 2 CA GLY A 1 -0.261 7.084 1.119 1.00 0.00 C ATOM 3 C GLY A 1 -0.568 6.405 -0.212 1.00 0.00 C ATOM 4 O GLY A 1 -0.298 6.979 -1.265 1.00 0.00 O ATOM 0 H1 GLY A 1 -0.859 8.737 2.206 1.00 0.00 H new ATOM 0 H2 GLY A 1 -0.887 8.962 0.523 1.00 0.00 H new ATOM 0 H3 GLY A 1 -2.092 8.031 1.276 1.00 0.00 H new ATOM 0 HA2 GLY A 1 0.795 7.350 1.161 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -0.448 6.389 1.938 1.00 0.00 H new ATOM 10 N CYS A 2 -1.152 5.202 -0.162 1.00 0.00 N ATOM 11 CA CYS A 2 -1.637 4.507 -1.354 1.00 0.00 C ATOM 12 C CYS A 2 -2.884 3.684 -1.010 1.00 0.00 C ATOM 13 O CYS A 2 -3.926 3.952 -1.606 1.00 0.00 O ATOM 14 CB CYS A 2 -0.521 3.579 -1.910 1.00 0.00 C ATOM 15 SG CYS A 2 -1.134 2.595 -3.306 1.00 0.00 S ATOM 0 H CYS A 2 -1.300 4.686 0.705 1.00 0.00 H new ATOM 0 HA CYS A 2 -1.901 5.242 -2.115 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.331 4.179 -2.229 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.166 2.916 -1.121 1.00 0.00 H new ATOM 20 N CYS A 3 -2.859 2.739 -0.048 1.00 0.00 N ATOM 21 CA CYS A 3 -4.103 2.215 0.476 1.00 0.00 C ATOM 22 C CYS A 3 -4.806 3.289 1.317 1.00 0.00 C ATOM 23 O CYS A 3 -5.969 3.115 1.677 1.00 0.00 O ATOM 24 CB CYS A 3 -3.804 0.968 1.312 1.00 0.00 C ATOM 25 SG CYS A 3 -5.159 -0.209 1.218 1.00 0.00 S ATOM 0 H CYS A 3 -2.012 2.344 0.361 1.00 0.00 H new ATOM 0 HA CYS A 3 -4.769 1.939 -0.342 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.885 0.500 0.958 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.637 1.253 2.351 1.00 0.00 H new ATOM 30 N GLY A 4 -4.120 4.410 1.605 1.00 0.00 N ATOM 31 CA GLY A 4 -4.754 5.546 2.263 1.00 0.00 C ATOM 32 C GLY A 4 -5.806 6.136 1.319 1.00 0.00 C ATOM 33 O GLY A 4 -5.493 6.381 0.156 1.00 0.00 O ATOM 0 H GLY A 4 -3.132 4.545 1.390 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -5.219 5.230 3.197 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -4.009 6.300 2.517 1.00 0.00 H new ATOM 37 N SER A 5 -7.036 6.345 1.811 1.00 0.00 N ATOM 38 CA SER A 5 -8.191 6.832 1.039 1.00 0.00 C ATOM 39 C SER A 5 -8.550 5.853 -0.093 1.00 0.00 C ATOM 40 O SER A 5 -8.967 6.284 -1.167 1.00 0.00 O ATOM 41 CB SER A 5 -7.877 8.229 0.474 1.00 0.00 C ATOM 42 OG SER A 5 -7.433 9.081 1.511 1.00 0.00 O ATOM 0 H SER A 5 -7.263 6.174 2.791 1.00 0.00 H new ATOM 0 HA SER A 5 -9.055 6.900 1.700 1.00 0.00 H new ATOM 0 HB2 SER A 5 -7.112 8.154 -0.299 1.00 0.00 H new ATOM 0 HB3 SER A 5 -8.766 8.648 0.003 1.00 0.00 H new ATOM 0 HG SER A 5 -7.234 9.967 1.143 1.00 0.00 H new ATOM 48 N TYR A 6 -8.424 4.540 0.157 1.00 0.00 N ATOM 49 CA TYR A 6 -8.857 3.468 -0.736 1.00 0.00 C ATOM 50 C TYR A 6 -9.371 2.299 0.119 1.00 0.00 C ATOM 51 O TYR A 6 -9.056 2.245 1.308 1.00 0.00 O ATOM 52 CB TYR A 6 -7.672 3.022 -1.615 1.00 0.00 C ATOM 53 CG TYR A 6 -7.526 3.846 -2.882 1.00 0.00 C ATOM 54 CD1 TYR A 6 -8.198 3.455 -4.056 1.00 0.00 C ATOM 55 CD2 TYR A 6 -6.726 5.004 -2.894 1.00 0.00 C ATOM 56 CE1 TYR A 6 -8.096 4.233 -5.222 1.00 0.00 C ATOM 57 CE2 TYR A 6 -6.627 5.785 -4.058 1.00 0.00 C ATOM 58 CZ TYR A 6 -7.318 5.402 -5.221 1.00 0.00 C ATOM 59 OH TYR A 6 -7.234 6.163 -6.351 1.00 0.00 O ATOM 0 H TYR A 6 -8.003 4.190 1.017 1.00 0.00 H new ATOM 0 HA TYR A 6 -9.657 3.814 -1.390 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -6.751 3.092 -1.036 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -7.801 1.974 -1.884 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -8.794 2.554 -4.060 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -6.186 5.294 -2.005 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -8.616 3.932 -6.119 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -6.021 6.679 -4.059 1.00 0.00 H new ATOM 0 HH TYR A 6 -6.657 6.937 -6.182 1.00 0.00 H new ATOM 69 N PRO A 7 -10.142 1.352 -0.456 1.00 0.00 N ATOM 70 CA PRO A 7 -10.499 0.088 0.189 1.00 0.00 C ATOM 71 C PRO A 7 -9.266 -0.658 0.709 1.00 0.00 C ATOM 72 O PRO A 7 -8.147 -0.324 0.338 1.00 0.00 O ATOM 73 CB PRO A 7 -11.229 -0.742 -0.867 1.00 0.00 C ATOM 74 CG PRO A 7 -11.792 0.308 -1.817 1.00 0.00 C ATOM 75 CD PRO A 7 -10.745 1.417 -1.779 1.00 0.00 C ATOM 0 HA PRO A 7 -11.128 0.271 1.061 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -10.552 -1.425 -1.379 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -12.019 -1.349 -0.425 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -11.921 -0.089 -2.824 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -12.768 0.665 -1.488 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -9.995 1.273 -2.557 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -11.202 2.391 -1.953 1.00 0.00 H new ATOM 83 N ASN A 8 -9.472 -1.658 1.573 1.00 0.00 N ATOM 84 CA ASN A 8 -8.412 -2.277 2.359 1.00 0.00 C ATOM 85 C ASN A 8 -8.610 -3.799 2.508 1.00 0.00 C ATOM 86 O ASN A 8 -7.914 -4.414 3.313 1.00 0.00 O ATOM 87 CB ASN A 8 -8.381 -1.591 3.736 1.00 0.00 C ATOM 88 CG ASN A 8 -6.935 -1.332 4.157 1.00 0.00 C ATOM 89 OD1 ASN A 8 -6.570 -0.209 4.494 1.00 0.00 O ATOM 90 ND2 ASN A 8 -6.089 -2.355 4.057 1.00 0.00 N ATOM 0 H ASN A 8 -10.393 -2.061 1.744 1.00 0.00 H new ATOM 0 HA ASN A 8 -7.461 -2.144 1.844 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -8.931 -0.651 3.696 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -8.877 -2.219 4.476 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -5.099 -2.220 4.264 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -6.431 -3.273 3.774 1.00 0.00 H new ATOM 97 N ALA A 9 -9.532 -4.423 1.756 1.00 0.00 N ATOM 98 CA ALA A 9 -9.838 -5.849 1.880 1.00 0.00 C ATOM 99 C ALA A 9 -8.610 -6.730 1.636 1.00 0.00 C ATOM 100 O ALA A 9 -8.336 -7.662 2.389 1.00 0.00 O ATOM 101 CB ALA A 9 -10.946 -6.191 0.879 1.00 0.00 C ATOM 0 H ALA A 9 -10.085 -3.947 1.044 1.00 0.00 H new ATOM 0 HA ALA A 9 -10.165 -6.049 2.900 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -11.190 -7.251 0.954 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -11.833 -5.598 1.101 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -10.604 -5.968 -0.132 1.00 0.00 H new ATOM 107 N ALA A 10 -7.896 -6.405 0.564 1.00 0.00 N ATOM 108 CA ALA A 10 -6.669 -7.048 0.096 1.00 0.00 C ATOM 109 C ALA A 10 -5.511 -6.059 0.183 1.00 0.00 C ATOM 110 O ALA A 10 -4.543 -6.276 0.910 1.00 0.00 O ATOM 111 CB ALA A 10 -6.880 -7.545 -1.339 1.00 0.00 C ATOM 0 H ALA A 10 -8.176 -5.634 -0.043 1.00 0.00 H new ATOM 0 HA ALA A 10 -6.425 -7.905 0.723 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -5.969 -8.026 -1.695 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -7.700 -8.262 -1.359 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -7.121 -6.701 -1.985 1.00 0.00 H new ATOM 117 N CYS A 11 -5.672 -4.969 -0.566 1.00 0.00 N ATOM 118 CA CYS A 11 -4.982 -3.687 -0.503 1.00 0.00 C ATOM 119 C CYS A 11 -4.310 -3.437 0.846 1.00 0.00 C ATOM 120 O CYS A 11 -4.914 -3.588 1.903 1.00 0.00 O ATOM 121 CB CYS A 11 -6.045 -2.606 -0.736 1.00 0.00 C ATOM 122 SG CYS A 11 -5.392 -0.922 -0.692 1.00 0.00 S ATOM 0 H CYS A 11 -6.366 -4.966 -1.313 1.00 0.00 H new ATOM 0 HA CYS A 11 -4.190 -3.675 -1.252 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -6.518 -2.777 -1.703 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -6.822 -2.704 0.022 1.00 0.00 H new ATOM 127 N HIS A 12 -3.050 -3.015 0.766 1.00 0.00 N ATOM 128 CA HIS A 12 -2.179 -2.570 1.837 1.00 0.00 C ATOM 129 C HIS A 12 -1.201 -1.625 1.128 1.00 0.00 C ATOM 130 O HIS A 12 -1.123 -1.651 -0.104 1.00 0.00 O ATOM 131 CB HIS A 12 -1.524 -3.822 2.463 1.00 0.00 C ATOM 132 CG HIS A 12 -1.013 -3.729 3.896 1.00 0.00 C ATOM 133 ND1 HIS A 12 0.360 -3.860 4.122 1.00 0.00 N ATOM 134 CD2 HIS A 12 -1.632 -3.528 5.118 1.00 0.00 C ATOM 135 CE1 HIS A 12 0.520 -3.734 5.440 1.00 0.00 C ATOM 136 NE2 HIS A 12 -0.641 -3.531 6.079 1.00 0.00 N ATOM 0 H HIS A 12 -2.575 -2.975 -0.136 1.00 0.00 H new ATOM 0 HA HIS A 12 -2.659 -2.049 2.665 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -2.250 -4.634 2.421 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -0.686 -4.111 1.829 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -2.690 -3.394 5.287 1.00 0.00 H new ATOM 0 HE1 HIS A 12 1.477 -3.789 5.937 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -0.768 -3.403 7.083 1.00 0.00 H new ATOM 144 N PRO A 13 -0.478 -0.766 1.848 1.00 0.00 N ATOM 145 CA PRO A 13 0.566 0.104 1.343 1.00 0.00 C ATOM 146 C PRO A 13 1.795 -0.709 0.865 1.00 0.00 C ATOM 147 O PRO A 13 2.916 -0.388 1.256 1.00 0.00 O ATOM 148 CB PRO A 13 0.820 0.977 2.564 1.00 0.00 C ATOM 149 CG PRO A 13 0.639 0.113 3.767 1.00 0.00 C ATOM 150 CD PRO A 13 -0.651 -0.505 3.260 1.00 0.00 C ATOM 0 HA PRO A 13 0.313 0.685 0.456 1.00 0.00 H new ATOM 0 HB2 PRO A 13 1.827 1.393 2.537 1.00 0.00 H new ATOM 0 HB3 PRO A 13 0.128 1.819 2.587 1.00 0.00 H new ATOM 0 HG2 PRO A 13 1.444 -0.606 3.920 1.00 0.00 H new ATOM 0 HG3 PRO A 13 0.527 0.669 4.698 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -0.872 -1.428 3.797 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -1.491 0.169 3.426 1.00 0.00 H new ATOM 158 N CYS A 14 1.601 -1.805 0.100 1.00 0.00 N ATOM 159 CA CYS A 14 2.641 -2.843 -0.055 1.00 0.00 C ATOM 160 C CYS A 14 2.257 -3.707 -1.256 1.00 0.00 C ATOM 161 O CYS A 14 3.037 -3.839 -2.196 1.00 0.00 O ATOM 162 CB CYS A 14 2.750 -3.623 1.251 1.00 0.00 C ATOM 163 SG CYS A 14 3.928 -4.973 1.165 1.00 0.00 S ATOM 0 H CYS A 14 0.741 -1.992 -0.416 1.00 0.00 H new ATOM 0 HA CYS A 14 3.628 -2.425 -0.251 1.00 0.00 H new ATOM 0 HB2 CYS A 14 3.043 -2.943 2.051 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.769 -4.020 1.514 1.00 0.00 H new ATOM 168 N SER A 15 1.023 -4.237 -1.253 1.00 0.00 N ATOM 169 CA SER A 15 0.390 -4.847 -2.415 1.00 0.00 C ATOM 170 C SER A 15 0.268 -3.852 -3.582 1.00 0.00 C ATOM 171 O SER A 15 0.111 -4.290 -4.721 1.00 0.00 O ATOM 172 CB SER A 15 -1.004 -5.340 -2.006 1.00 0.00 C ATOM 173 OG SER A 15 -1.593 -6.067 -3.065 1.00 0.00 O ATOM 0 H SER A 15 0.432 -4.249 -0.422 1.00 0.00 H new ATOM 0 HA SER A 15 1.008 -5.678 -2.756 1.00 0.00 H new ATOM 0 HB2 SER A 15 -0.930 -5.970 -1.120 1.00 0.00 H new ATOM 0 HB3 SER A 15 -1.635 -4.491 -1.742 1.00 0.00 H new ATOM 0 HG SER A 15 -2.482 -6.379 -2.793 1.00 0.00 H new ATOM 179 N CYS A 16 0.332 -2.534 -3.324 1.00 0.00 N ATOM 180 CA CYS A 16 0.370 -1.523 -4.383 1.00 0.00 C ATOM 181 C CYS A 16 1.547 -1.788 -5.331 1.00 0.00 C ATOM 182 O CYS A 16 2.548 -2.401 -4.960 1.00 0.00 O ATOM 183 CB CYS A 16 0.519 -0.106 -3.807 1.00 0.00 C ATOM 184 SG CYS A 16 -0.965 0.567 -3.024 1.00 0.00 S ATOM 0 H CYS A 16 0.358 -2.147 -2.381 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.574 -1.589 -4.924 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.326 -0.112 -3.074 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.823 0.565 -4.610 1.00 0.00 H new ATOM 189 N LYS A 17 1.407 -1.312 -6.571 1.00 0.00 N ATOM 190 CA LYS A 17 2.339 -1.550 -7.659 1.00 0.00 C ATOM 191 C LYS A 17 3.685 -0.884 -7.361 1.00 0.00 C ATOM 192 O LYS A 17 4.705 -1.568 -7.332 1.00 0.00 O ATOM 193 CB LYS A 17 1.717 -1.007 -8.949 1.00 0.00 C ATOM 194 CG LYS A 17 0.550 -1.879 -9.450 1.00 0.00 C ATOM 195 CD LYS A 17 0.996 -3.188 -10.126 1.00 0.00 C ATOM 196 CE LYS A 17 1.694 -2.935 -11.470 1.00 0.00 C ATOM 197 NZ LYS A 17 1.970 -4.202 -12.170 1.00 0.00 N ATOM 0 H LYS A 17 0.614 -0.733 -6.847 1.00 0.00 H new ATOM 0 HA LYS A 17 2.528 -2.617 -7.773 1.00 0.00 H new ATOM 0 HB2 LYS A 17 1.361 0.009 -8.778 1.00 0.00 H new ATOM 0 HB3 LYS A 17 2.483 -0.950 -9.723 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -0.099 -2.119 -8.608 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -0.045 -1.301 -10.157 1.00 0.00 H new ATOM 0 HD2 LYS A 17 1.673 -3.726 -9.462 1.00 0.00 H new ATOM 0 HD3 LYS A 17 0.128 -3.828 -10.284 1.00 0.00 H new ATOM 0 HE2 LYS A 17 1.067 -2.299 -12.095 1.00 0.00 H new ATOM 0 HE3 LYS A 17 2.627 -2.397 -11.303 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 2.442 -4.003 -13.075 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 2.587 -4.797 -11.581 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 1.076 -4.702 -12.348 1.00 0.00 H new ATOM 211 N ASP A 18 3.683 0.433 -7.118 1.00 0.00 N ATOM 212 CA ASP A 18 4.829 1.171 -6.608 1.00 0.00 C ATOM 213 C ASP A 18 4.448 1.690 -5.226 1.00 0.00 C ATOM 214 O ASP A 18 3.801 2.730 -5.108 1.00 0.00 O ATOM 215 CB ASP A 18 5.188 2.313 -7.568 1.00 0.00 C ATOM 216 CG ASP A 18 6.374 3.125 -7.043 1.00 0.00 C ATOM 217 OD1 ASP A 18 7.240 2.568 -6.370 1.00 0.00 O ATOM 218 OD2 ASP A 18 6.381 4.451 -7.362 1.00 0.00 O ATOM 0 H ASP A 18 2.864 1.021 -7.276 1.00 0.00 H new ATOM 0 HA ASP A 18 5.712 0.536 -6.532 1.00 0.00 H new ATOM 0 HB2 ASP A 18 5.430 1.904 -8.549 1.00 0.00 H new ATOM 0 HB3 ASP A 18 4.326 2.967 -7.698 1.00 0.00 H new ATOM 224 N ARG A 19 4.616 0.825 -4.223 1.00 0.00 N ATOM 225 CA ARG A 19 4.001 0.973 -2.917 1.00 0.00 C ATOM 226 C ARG A 19 4.728 1.994 -2.036 1.00 0.00 C ATOM 227 O ARG A 19 5.895 2.303 -2.269 1.00 0.00 O ATOM 228 CB ARG A 19 3.985 -0.419 -2.257 1.00 0.00 C ATOM 229 CG ARG A 19 5.347 -1.049 -1.850 1.00 0.00 C ATOM 230 CD ARG A 19 6.544 -0.859 -2.792 1.00 0.00 C ATOM 231 NE ARG A 19 6.517 -1.697 -4.011 1.00 0.00 N ATOM 232 CZ ARG A 19 7.311 -1.487 -5.077 1.00 0.00 C ATOM 233 NH1 ARG A 19 8.129 -0.426 -5.136 1.00 0.00 N ATOM 234 NH2 ARG A 19 7.285 -2.354 -6.097 1.00 0.00 N ATOM 0 H ARG A 19 5.195 -0.011 -4.305 1.00 0.00 H new ATOM 0 HA ARG A 19 2.989 1.360 -3.035 1.00 0.00 H new ATOM 0 HB2 ARG A 19 3.365 -0.358 -1.363 1.00 0.00 H new ATOM 0 HB3 ARG A 19 3.490 -1.108 -2.942 1.00 0.00 H new ATOM 0 HG2 ARG A 19 5.623 -0.645 -0.876 1.00 0.00 H new ATOM 0 HG3 ARG A 19 5.193 -2.120 -1.719 1.00 0.00 H new ATOM 0 HD2 ARG A 19 6.591 0.188 -3.090 1.00 0.00 H new ATOM 0 HD3 ARG A 19 7.459 -1.075 -2.241 1.00 0.00 H new ATOM 0 HE ARG A 19 5.860 -2.477 -4.045 1.00 0.00 H new ATOM 0 HH11 ARG A 19 8.157 0.240 -4.364 1.00 0.00 H new ATOM 0 HH12 ARG A 19 8.723 -0.285 -5.953 1.00 0.00 H new ATOM 0 HH21 ARG A 19 6.667 -3.165 -6.062 1.00 0.00 H new ATOM 0 HH22 ARG A 19 7.883 -2.204 -6.910 1.00 0.00 H new HETATM 248 N HYP A 20 4.052 2.504 -0.992 1.00 0.00 N HETATM 249 CA HYP A 20 4.698 3.133 0.144 1.00 0.00 C HETATM 250 C HYP A 20 5.815 2.253 0.672 1.00 0.00 C HETATM 251 O HYP A 20 5.580 1.101 1.039 1.00 0.00 O HETATM 252 CB HYP A 20 3.631 3.309 1.208 1.00 0.00 C HETATM 253 CG HYP A 20 2.349 3.410 0.388 1.00 0.00 C HETATM 254 CD HYP A 20 2.611 2.496 -0.807 1.00 0.00 C HETATM 255 OD1 HYP A 20 2.129 4.748 -0.054 1.00 0.00 O HETATM 0 HD23 HYP A 20 2.099 2.858 -1.698 1.00 0.00 H new HETATM 0 HD22 HYP A 20 2.245 1.487 -0.617 1.00 0.00 H new HETATM 0 HG HYP A 20 1.465 3.128 0.960 1.00 0.00 H new HETATM 0 HD1 HYP A 20 2.417 4.836 -0.987 1.00 0.00 H new HETATM 0 HB3 HYP A 20 3.605 2.465 1.898 1.00 0.00 H new HETATM 0 HB2 HYP A 20 3.800 4.204 1.806 1.00 0.00 H new HETATM 0 HA HYP A 20 5.137 4.089 -0.140 1.00 0.00 H new ATOM 263 N SER A 21 7.051 2.727 0.547 1.00 0.00 N ATOM 264 CA SER A 21 8.172 1.818 0.603 1.00 0.00 C ATOM 265 C SER A 21 8.533 1.439 2.044 1.00 0.00 C ATOM 266 O SER A 21 9.554 0.787 2.251 1.00 0.00 O ATOM 267 CB SER A 21 9.356 2.474 -0.072 1.00 0.00 C ATOM 268 OG SER A 21 9.686 3.713 0.524 1.00 0.00 O ATOM 0 H SER A 21 7.290 3.709 0.410 1.00 0.00 H new ATOM 0 HA SER A 21 7.899 0.896 0.089 1.00 0.00 H new ATOM 0 HB2 SER A 21 10.217 1.807 -0.022 1.00 0.00 H new ATOM 0 HB3 SER A 21 9.132 2.628 -1.128 1.00 0.00 H new ATOM 0 HG SER A 21 10.509 3.616 1.047 1.00 0.00 H new ATOM 274 N TYR A 22 7.707 1.801 3.036 1.00 0.00 N ATOM 275 CA TYR A 22 7.814 1.230 4.364 1.00 0.00 C ATOM 276 C TYR A 22 7.701 -0.293 4.335 1.00 0.00 C ATOM 277 O TYR A 22 8.316 -0.939 5.180 1.00 0.00 O ATOM 278 CB TYR A 22 6.726 1.781 5.298 1.00 0.00 C ATOM 279 CG TYR A 22 5.586 2.620 4.749 1.00 0.00 C ATOM 280 CD1 TYR A 22 5.805 3.972 4.426 1.00 0.00 C ATOM 281 CD2 TYR A 22 4.276 2.102 4.719 1.00 0.00 C ATOM 282 CE1 TYR A 22 4.711 4.838 4.251 1.00 0.00 C ATOM 283 CE2 TYR A 22 3.182 2.973 4.583 1.00 0.00 C ATOM 284 CZ TYR A 22 3.399 4.345 4.362 1.00 0.00 C ATOM 285 OH TYR A 22 2.337 5.192 4.230 1.00 0.00 O ATOM 0 H TYR A 22 6.960 2.488 2.932 1.00 0.00 H new ATOM 0 HA TYR A 22 8.798 1.511 4.740 1.00 0.00 H new ATOM 0 HB2 TYR A 22 6.279 0.928 5.809 1.00 0.00 H new ATOM 0 HB3 TYR A 22 7.228 2.380 6.058 1.00 0.00 H new ATOM 0 HD1 TYR A 22 6.812 4.344 4.313 1.00 0.00 H new ATOM 0 HD2 TYR A 22 4.113 1.037 4.800 1.00 0.00 H new ATOM 0 HE1 TYR A 22 4.879 5.882 4.031 1.00 0.00 H new ATOM 0 HE2 TYR A 22 2.175 2.589 4.648 1.00 0.00 H new ATOM 0 HH TYR A 22 1.502 4.689 4.333 1.00 0.00 H new ATOM 295 N CYS A 23 6.953 -0.881 3.387 1.00 0.00 N ATOM 296 CA CYS A 23 6.880 -2.360 3.359 1.00 0.00 C ATOM 297 C CYS A 23 8.188 -2.983 2.805 1.00 0.00 C ATOM 298 O CYS A 23 8.306 -4.201 2.689 1.00 0.00 O ATOM 299 CB CYS A 23 5.614 -2.779 2.578 1.00 0.00 C ATOM 300 SG CYS A 23 5.757 -4.140 1.385 1.00 0.00 S ATOM 0 H CYS A 23 6.418 -0.395 2.668 1.00 0.00 H new ATOM 0 HA CYS A 23 6.792 -2.751 4.372 1.00 0.00 H new ATOM 0 HB2 CYS A 23 4.849 -3.052 3.305 1.00 0.00 H new ATOM 0 HB3 CYS A 23 5.247 -1.903 2.042 1.00 0.00 H new ATOM 305 N GLY A 24 9.228 -2.171 2.614 1.00 0.00 N ATOM 306 CA GLY A 24 10.618 -2.569 2.477 1.00 0.00 C ATOM 307 C GLY A 24 11.414 -1.645 3.390 1.00 0.00 C ATOM 308 O GLY A 24 11.302 -1.752 4.609 1.00 0.00 O ATOM 0 H GLY A 24 9.109 -1.160 2.548 1.00 0.00 H new ATOM 0 HA2 GLY A 24 10.755 -3.612 2.763 1.00 0.00 H new ATOM 0 HA3 GLY A 24 10.950 -2.476 1.443 1.00 0.00 H new ATOM 312 N GLN A 25 12.137 -0.686 2.800 1.00 0.00 N ATOM 313 CA GLN A 25 12.596 0.515 3.507 1.00 0.00 C ATOM 314 C GLN A 25 13.119 1.464 2.428 1.00 0.00 C ATOM 315 O GLN A 25 14.322 1.607 2.220 1.00 0.00 O ATOM 316 CB GLN A 25 13.699 0.177 4.566 1.00 0.00 C ATOM 317 CG GLN A 25 14.036 1.449 5.359 1.00 0.00 C ATOM 318 CD GLN A 25 15.100 1.170 6.417 1.00 0.00 C ATOM 319 OE1 GLN A 25 16.237 1.618 6.292 1.00 0.00 O ATOM 320 NE2 GLN A 25 14.732 0.437 7.469 1.00 0.00 N ATOM 0 H GLN A 25 12.420 -0.721 1.821 1.00 0.00 H new ATOM 0 HA GLN A 25 11.784 0.973 4.073 1.00 0.00 H new ATOM 0 HB2 GLN A 25 13.348 -0.605 5.239 1.00 0.00 H new ATOM 0 HB3 GLN A 25 14.592 -0.206 4.071 1.00 0.00 H new ATOM 0 HG2 GLN A 25 14.390 2.223 4.678 1.00 0.00 H new ATOM 0 HG3 GLN A 25 13.135 1.833 5.837 1.00 0.00 H new ATOM 0 HE21 GLN A 25 13.778 0.083 7.535 1.00 0.00 H new ATOM 0 HE22 GLN A 25 15.405 0.230 8.207 1.00 0.00 H new HETATM 329 N NH2 A 26 12.193 2.096 1.710 1.00 0.00 N TER 332 NH2 A 26