USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 226 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 Set 1.1: A 32 TYR OH : rot 110:sc= 0.929 USER MOD Set 1.2: A 34 GLN : amide:sc= 0.0623 K(o=0.99,f=-1.6!) USER MOD Set 2.1: A 24 THR OG1 : rot -50:sc= 1.39 USER MOD Set 2.2: A 26 GLN : amide:sc= -0.536 K(o=0.85,f=-0.89) USER MOD Single : A 2 GLN : amide:sc= -1.89 K(o=-1.9,f=-2.6!) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 HIS : no HD1:sc= -0.673 K(o=-0.67,f=0.18) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= -0.317 X(o=-0.32,f=-0.77) USER MOD Single : A 13 TYR OH : rot 180:sc= -0.514 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0375 USER MOD Single : A 21 SER OG : rot 180:sc= 0.0624 USER MOD Single : A 23 THR OG1 : rot -23:sc= 0.325 USER MOD Single : A 29 ASN : amide:sc= -0.138 K(o=-0.14,f=-4!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 17 N GLN A 2 -4.840 -5.376 3.636 1.00 0.00 N ATOM 18 CA GLN A 2 -4.526 -3.995 3.947 1.00 0.00 C ATOM 19 C GLN A 2 -5.598 -3.093 3.292 1.00 0.00 C ATOM 20 O GLN A 2 -6.081 -3.388 2.196 1.00 0.00 O ATOM 21 CB GLN A 2 -3.120 -3.682 3.421 1.00 0.00 C ATOM 22 CG GLN A 2 -2.302 -2.707 4.269 1.00 0.00 C ATOM 23 CD GLN A 2 -2.930 -1.364 4.402 1.00 0.00 C ATOM 24 OE1 GLN A 2 -3.682 -1.094 5.337 1.00 0.00 O ATOM 25 NE2 GLN A 2 -2.676 -0.534 3.462 1.00 0.00 N ATOM 0 HA GLN A 2 -4.534 -3.814 5.022 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -2.566 -4.617 3.337 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -3.210 -3.274 2.414 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -2.160 -3.133 5.262 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -1.313 -2.594 3.826 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -2.046 -0.798 2.705 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -3.103 0.392 3.470 1.00 0.00 H new ATOM 34 N SER A 3 -5.948 -2.028 3.951 1.00 0.00 N ATOM 35 CA SER A 3 -7.045 -1.191 3.543 1.00 0.00 C ATOM 36 C SER A 3 -6.690 -0.157 2.453 1.00 0.00 C ATOM 37 O SER A 3 -5.517 0.194 2.227 1.00 0.00 O ATOM 38 CB SER A 3 -7.641 -0.525 4.771 1.00 0.00 C ATOM 39 OG SER A 3 -8.063 -1.523 5.703 1.00 0.00 O ATOM 0 H SER A 3 -5.476 -1.710 4.797 1.00 0.00 H new ATOM 0 HA SER A 3 -7.782 -1.838 3.068 1.00 0.00 H new ATOM 0 HB2 SER A 3 -6.904 0.131 5.235 1.00 0.00 H new ATOM 0 HB3 SER A 3 -8.487 0.099 4.484 1.00 0.00 H new ATOM 0 HG SER A 3 -8.445 -1.090 6.495 1.00 0.00 H new ATOM 45 N HIS A 4 -7.737 0.315 1.793 1.00 0.00 N ATOM 46 CA HIS A 4 -7.675 1.281 0.712 1.00 0.00 C ATOM 47 C HIS A 4 -7.164 2.608 1.258 1.00 0.00 C ATOM 48 O HIS A 4 -7.607 3.045 2.301 1.00 0.00 O ATOM 49 CB HIS A 4 -9.096 1.436 0.138 1.00 0.00 C ATOM 50 CG HIS A 4 -9.226 2.220 -1.137 1.00 0.00 C ATOM 51 ND1 HIS A 4 -10.349 2.938 -1.458 1.00 0.00 N ATOM 52 CD2 HIS A 4 -8.419 2.303 -2.211 1.00 0.00 C ATOM 53 CE1 HIS A 4 -10.228 3.417 -2.673 1.00 0.00 C ATOM 54 NE2 HIS A 4 -9.062 3.046 -3.153 1.00 0.00 N ATOM 0 H HIS A 4 -8.690 0.022 2.006 1.00 0.00 H new ATOM 0 HA HIS A 4 -6.997 0.951 -0.075 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -9.505 0.440 -0.032 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -9.719 1.912 0.895 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -7.439 1.860 -2.308 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -10.963 4.015 -3.192 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -8.699 3.277 -4.078 1.00 0.00 H new ATOM 63 N TYR A 5 -6.208 3.201 0.551 1.00 0.00 N ATOM 64 CA TYR A 5 -5.546 4.469 0.931 1.00 0.00 C ATOM 65 C TYR A 5 -4.516 4.276 2.028 1.00 0.00 C ATOM 66 O TYR A 5 -3.940 5.240 2.524 1.00 0.00 O ATOM 67 CB TYR A 5 -6.518 5.607 1.297 1.00 0.00 C ATOM 68 CG TYR A 5 -7.360 6.097 0.156 1.00 0.00 C ATOM 69 CD1 TYR A 5 -6.784 6.755 -0.917 1.00 0.00 C ATOM 70 CD2 TYR A 5 -8.731 5.922 0.161 1.00 0.00 C ATOM 71 CE1 TYR A 5 -7.550 7.222 -1.957 1.00 0.00 C ATOM 72 CE2 TYR A 5 -9.503 6.383 -0.874 1.00 0.00 C ATOM 73 CZ TYR A 5 -8.910 7.033 -1.930 1.00 0.00 C ATOM 74 OH TYR A 5 -9.686 7.501 -2.964 1.00 0.00 O ATOM 0 H TYR A 5 -5.855 2.814 -0.324 1.00 0.00 H new ATOM 0 HA TYR A 5 -5.031 4.785 0.024 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -7.175 5.263 2.096 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -5.944 6.444 1.694 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -5.714 6.904 -0.937 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -9.200 5.415 0.991 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -7.087 7.733 -2.788 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -10.573 6.236 -0.860 1.00 0.00 H new ATOM 0 HH TYR A 5 -10.626 7.285 -2.791 1.00 0.00 H new ATOM 84 N GLY A 6 -4.251 3.050 2.370 1.00 0.00 N ATOM 85 CA GLY A 6 -3.241 2.790 3.337 1.00 0.00 C ATOM 86 C GLY A 6 -1.974 2.350 2.667 1.00 0.00 C ATOM 87 O GLY A 6 -2.006 1.912 1.501 1.00 0.00 O ATOM 0 H GLY A 6 -4.718 2.225 1.995 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -3.055 3.687 3.927 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -3.581 2.019 4.028 1.00 0.00 H new ATOM 91 N GLN A 7 -0.877 2.443 3.370 1.00 0.00 N ATOM 92 CA GLN A 7 0.398 2.019 2.855 1.00 0.00 C ATOM 93 C GLN A 7 0.483 0.496 2.848 1.00 0.00 C ATOM 94 O GLN A 7 0.353 -0.147 3.886 1.00 0.00 O ATOM 95 CB GLN A 7 1.548 2.640 3.651 1.00 0.00 C ATOM 96 CG GLN A 7 2.928 2.202 3.181 1.00 0.00 C ATOM 97 CD GLN A 7 4.052 2.916 3.912 1.00 0.00 C ATOM 98 OE1 GLN A 7 3.913 3.306 5.067 1.00 0.00 O ATOM 99 NE2 GLN A 7 5.173 3.090 3.260 1.00 0.00 N ATOM 0 H GLN A 7 -0.842 2.816 4.319 1.00 0.00 H new ATOM 0 HA GLN A 7 0.491 2.370 1.827 1.00 0.00 H new ATOM 0 HB2 GLN A 7 1.479 3.726 3.584 1.00 0.00 H new ATOM 0 HB3 GLN A 7 1.433 2.378 4.703 1.00 0.00 H new ATOM 0 HG2 GLN A 7 3.032 1.127 3.326 1.00 0.00 H new ATOM 0 HG3 GLN A 7 3.019 2.390 2.111 1.00 0.00 H new ATOM 0 HE21 GLN A 7 5.262 2.756 2.300 1.00 0.00 H new ATOM 0 HE22 GLN A 7 5.958 3.560 3.711 1.00 0.00 H new ATOM 108 N CYS A 8 0.672 -0.056 1.676 1.00 0.00 N ATOM 109 CA CYS A 8 0.722 -1.497 1.479 1.00 0.00 C ATOM 110 C CYS A 8 2.087 -2.075 1.782 1.00 0.00 C ATOM 111 O CYS A 8 2.210 -3.005 2.552 1.00 0.00 O ATOM 112 CB CYS A 8 0.309 -1.842 0.052 1.00 0.00 C ATOM 113 SG CYS A 8 1.155 -0.852 -1.234 1.00 0.00 S ATOM 0 H CYS A 8 0.798 0.481 0.818 1.00 0.00 H new ATOM 0 HA CYS A 8 0.021 -1.945 2.183 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.510 -2.898 -0.127 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.767 -1.702 -0.047 1.00 0.00 H new ATOM 118 N GLY A 9 3.107 -1.527 1.177 1.00 0.00 N ATOM 119 CA GLY A 9 4.413 -2.057 1.376 1.00 0.00 C ATOM 120 C GLY A 9 5.442 -1.305 0.610 1.00 0.00 C ATOM 121 O GLY A 9 5.762 -1.654 -0.523 1.00 0.00 O ATOM 0 H GLY A 9 3.053 -0.724 0.551 1.00 0.00 H new ATOM 0 HA2 GLY A 9 4.658 -2.028 2.438 1.00 0.00 H new ATOM 0 HA3 GLY A 9 4.429 -3.104 1.074 1.00 0.00 H new ATOM 125 N GLY A 10 5.915 -0.256 1.200 1.00 0.00 N ATOM 126 CA GLY A 10 6.978 0.506 0.621 1.00 0.00 C ATOM 127 C GLY A 10 8.207 0.304 1.450 1.00 0.00 C ATOM 128 O GLY A 10 8.139 -0.418 2.463 1.00 0.00 O ATOM 0 H GLY A 10 5.578 0.098 2.095 1.00 0.00 H new ATOM 0 HA2 GLY A 10 7.157 0.189 -0.406 1.00 0.00 H new ATOM 0 HA3 GLY A 10 6.713 1.563 0.587 1.00 0.00 H new ATOM 132 N ILE A 11 9.309 0.918 1.070 1.00 0.00 N ATOM 133 CA ILE A 11 10.552 0.778 1.813 1.00 0.00 C ATOM 134 C ILE A 11 10.367 1.337 3.233 1.00 0.00 C ATOM 135 O ILE A 11 10.172 2.545 3.424 1.00 0.00 O ATOM 136 CB ILE A 11 11.725 1.527 1.118 1.00 0.00 C ATOM 137 CG1 ILE A 11 11.858 1.092 -0.346 1.00 0.00 C ATOM 138 CG2 ILE A 11 13.034 1.265 1.864 1.00 0.00 C ATOM 139 CD1 ILE A 11 12.913 1.857 -1.126 1.00 0.00 C ATOM 0 H ILE A 11 9.373 1.521 0.250 1.00 0.00 H new ATOM 0 HA ILE A 11 10.801 -0.283 1.851 1.00 0.00 H new ATOM 0 HB ILE A 11 11.510 2.595 1.141 1.00 0.00 H new ATOM 0 HG12 ILE A 11 12.097 0.029 -0.378 1.00 0.00 H new ATOM 0 HG13 ILE A 11 10.894 1.217 -0.840 1.00 0.00 H new ATOM 0 HG21 ILE A 11 13.848 1.794 1.368 1.00 0.00 H new ATOM 0 HG22 ILE A 11 12.944 1.618 2.891 1.00 0.00 H new ATOM 0 HG23 ILE A 11 13.244 0.196 1.865 1.00 0.00 H new ATOM 0 HD11 ILE A 11 12.945 1.490 -2.152 1.00 0.00 H new ATOM 0 HD12 ILE A 11 12.666 2.919 -1.128 1.00 0.00 H new ATOM 0 HD13 ILE A 11 13.887 1.712 -0.659 1.00 0.00 H new ATOM 151 N GLY A 12 10.417 0.462 4.202 1.00 0.00 N ATOM 152 CA GLY A 12 10.233 0.860 5.564 1.00 0.00 C ATOM 153 C GLY A 12 8.941 0.334 6.148 1.00 0.00 C ATOM 154 O GLY A 12 8.780 0.297 7.366 1.00 0.00 O ATOM 0 H GLY A 12 10.585 -0.535 4.068 1.00 0.00 H new ATOM 0 HA2 GLY A 12 11.071 0.501 6.161 1.00 0.00 H new ATOM 0 HA3 GLY A 12 10.240 1.948 5.626 1.00 0.00 H new ATOM 158 N TYR A 13 8.021 -0.090 5.299 1.00 0.00 N ATOM 159 CA TYR A 13 6.768 -0.622 5.788 1.00 0.00 C ATOM 160 C TYR A 13 6.864 -2.128 5.901 1.00 0.00 C ATOM 161 O TYR A 13 7.445 -2.796 5.021 1.00 0.00 O ATOM 162 CB TYR A 13 5.566 -0.229 4.898 1.00 0.00 C ATOM 163 CG TYR A 13 4.224 -0.693 5.470 1.00 0.00 C ATOM 164 CD1 TYR A 13 3.687 -1.935 5.145 1.00 0.00 C ATOM 165 CD2 TYR A 13 3.524 0.097 6.370 1.00 0.00 C ATOM 166 CE1 TYR A 13 2.506 -2.373 5.701 1.00 0.00 C ATOM 167 CE2 TYR A 13 2.333 -0.332 6.923 1.00 0.00 C ATOM 168 CZ TYR A 13 1.834 -1.570 6.586 1.00 0.00 C ATOM 169 OH TYR A 13 0.665 -2.020 7.162 1.00 0.00 O ATOM 0 H TYR A 13 8.118 -0.076 4.284 1.00 0.00 H new ATOM 0 HA TYR A 13 6.590 -0.185 6.770 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.549 0.854 4.777 1.00 0.00 H new ATOM 0 HB3 TYR A 13 5.700 -0.658 3.905 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.207 -2.569 4.442 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.917 1.065 6.643 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.111 -3.344 5.441 1.00 0.00 H new ATOM 0 HE2 TYR A 13 1.797 0.300 7.615 1.00 0.00 H new ATOM 0 HH TYR A 13 0.313 -1.334 7.766 1.00 0.00 H new ATOM 179 N SER A 14 6.320 -2.654 6.966 1.00 0.00 N ATOM 180 CA SER A 14 6.306 -4.070 7.218 1.00 0.00 C ATOM 181 C SER A 14 4.917 -4.433 7.713 1.00 0.00 C ATOM 182 O SER A 14 4.332 -3.692 8.522 1.00 0.00 O ATOM 183 CB SER A 14 7.334 -4.381 8.298 1.00 0.00 C ATOM 184 OG SER A 14 8.496 -3.551 8.104 1.00 0.00 O ATOM 0 H SER A 14 5.867 -2.102 7.694 1.00 0.00 H new ATOM 0 HA SER A 14 6.547 -4.636 6.318 1.00 0.00 H new ATOM 0 HB2 SER A 14 6.907 -4.203 9.285 1.00 0.00 H new ATOM 0 HB3 SER A 14 7.614 -5.434 8.257 1.00 0.00 H new ATOM 0 HG SER A 14 9.158 -3.748 8.799 1.00 0.00 H new ATOM 189 N GLY A 15 4.365 -5.504 7.220 1.00 0.00 N ATOM 190 CA GLY A 15 3.061 -5.903 7.660 1.00 0.00 C ATOM 191 C GLY A 15 2.253 -6.487 6.539 1.00 0.00 C ATOM 192 O GLY A 15 2.810 -7.194 5.701 1.00 0.00 O ATOM 0 H GLY A 15 4.793 -6.111 6.520 1.00 0.00 H new ATOM 0 HA2 GLY A 15 3.156 -6.636 8.461 1.00 0.00 H new ATOM 0 HA3 GLY A 15 2.538 -5.042 8.076 1.00 0.00 H new ATOM 196 N PRO A 16 0.943 -6.215 6.483 1.00 0.00 N ATOM 197 CA PRO A 16 0.075 -6.741 5.443 1.00 0.00 C ATOM 198 C PRO A 16 0.337 -6.073 4.096 1.00 0.00 C ATOM 199 O PRO A 16 -0.070 -4.945 3.858 1.00 0.00 O ATOM 200 CB PRO A 16 -1.356 -6.424 5.938 1.00 0.00 C ATOM 201 CG PRO A 16 -1.193 -5.916 7.333 1.00 0.00 C ATOM 202 CD PRO A 16 0.197 -5.361 7.412 1.00 0.00 C ATOM 0 HA PRO A 16 0.240 -7.806 5.281 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -1.835 -5.679 5.303 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -1.985 -7.314 5.916 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -1.933 -5.148 7.557 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -1.335 -6.717 8.059 1.00 0.00 H new ATOM 0 HD2 PRO A 16 0.231 -4.313 7.114 1.00 0.00 H new ATOM 0 HD3 PRO A 16 0.598 -5.418 8.424 1.00 0.00 H new ATOM 210 N THR A 17 1.047 -6.759 3.244 1.00 0.00 N ATOM 211 CA THR A 17 1.389 -6.238 1.952 1.00 0.00 C ATOM 212 C THR A 17 0.348 -6.606 0.879 1.00 0.00 C ATOM 213 O THR A 17 0.478 -6.231 -0.305 1.00 0.00 O ATOM 214 CB THR A 17 2.799 -6.708 1.561 1.00 0.00 C ATOM 215 OG1 THR A 17 2.944 -8.119 1.873 1.00 0.00 O ATOM 216 CG2 THR A 17 3.852 -5.910 2.314 1.00 0.00 C ATOM 0 H THR A 17 1.405 -7.696 3.427 1.00 0.00 H new ATOM 0 HA THR A 17 1.386 -5.150 2.013 1.00 0.00 H new ATOM 0 HB THR A 17 2.938 -6.552 0.491 1.00 0.00 H new ATOM 0 HG1 THR A 17 3.843 -8.419 1.622 1.00 0.00 H new ATOM 0 HG21 THR A 17 4.845 -6.255 2.026 1.00 0.00 H new ATOM 0 HG22 THR A 17 3.750 -4.852 2.070 1.00 0.00 H new ATOM 0 HG23 THR A 17 3.716 -6.050 3.386 1.00 0.00 H new ATOM 224 N VAL A 18 -0.673 -7.335 1.282 1.00 0.00 N ATOM 225 CA VAL A 18 -1.747 -7.706 0.393 1.00 0.00 C ATOM 226 C VAL A 18 -2.938 -6.812 0.684 1.00 0.00 C ATOM 227 O VAL A 18 -3.518 -6.866 1.771 1.00 0.00 O ATOM 228 CB VAL A 18 -2.161 -9.197 0.548 1.00 0.00 C ATOM 229 CG1 VAL A 18 -3.245 -9.574 -0.456 1.00 0.00 C ATOM 230 CG2 VAL A 18 -0.955 -10.109 0.392 1.00 0.00 C ATOM 0 H VAL A 18 -0.778 -7.685 2.234 1.00 0.00 H new ATOM 0 HA VAL A 18 -1.400 -7.579 -0.633 1.00 0.00 H new ATOM 0 HB VAL A 18 -2.567 -9.327 1.551 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -3.514 -10.622 -0.324 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -4.124 -8.950 -0.294 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -2.872 -9.420 -1.469 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -1.267 -11.147 0.504 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -0.516 -9.966 -0.596 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -0.215 -9.868 1.156 1.00 0.00 H new ATOM 240 N CYS A 19 -3.276 -5.985 -0.258 1.00 0.00 N ATOM 241 CA CYS A 19 -4.362 -5.044 -0.104 1.00 0.00 C ATOM 242 C CYS A 19 -5.711 -5.745 -0.267 1.00 0.00 C ATOM 243 O CYS A 19 -5.769 -6.909 -0.692 1.00 0.00 O ATOM 244 CB CYS A 19 -4.216 -3.915 -1.122 1.00 0.00 C ATOM 245 SG CYS A 19 -2.613 -3.048 -1.053 1.00 0.00 S ATOM 0 H CYS A 19 -2.808 -5.938 -1.163 1.00 0.00 H new ATOM 0 HA CYS A 19 -4.322 -4.621 0.900 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -4.352 -4.324 -2.123 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -5.015 -3.191 -0.962 1.00 0.00 H new ATOM 250 N ALA A 20 -6.774 -5.057 0.102 1.00 0.00 N ATOM 251 CA ALA A 20 -8.126 -5.568 -0.019 1.00 0.00 C ATOM 252 C ALA A 20 -8.469 -5.852 -1.473 1.00 0.00 C ATOM 253 O ALA A 20 -7.886 -5.249 -2.394 1.00 0.00 O ATOM 254 CB ALA A 20 -9.119 -4.577 0.576 1.00 0.00 C ATOM 0 H ALA A 20 -6.723 -4.118 0.498 1.00 0.00 H new ATOM 0 HA ALA A 20 -8.189 -6.505 0.535 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -10.130 -4.972 0.479 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -8.890 -4.421 1.630 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -9.048 -3.628 0.045 1.00 0.00 H new ATOM 260 N SER A 21 -9.384 -6.760 -1.669 1.00 0.00 N ATOM 261 CA SER A 21 -9.839 -7.148 -2.971 1.00 0.00 C ATOM 262 C SER A 21 -10.385 -5.951 -3.748 1.00 0.00 C ATOM 263 O SER A 21 -11.398 -5.349 -3.371 1.00 0.00 O ATOM 264 CB SER A 21 -10.872 -8.254 -2.805 1.00 0.00 C ATOM 265 OG SER A 21 -11.713 -7.987 -1.671 1.00 0.00 O ATOM 0 H SER A 21 -9.844 -7.261 -0.909 1.00 0.00 H new ATOM 0 HA SER A 21 -9.006 -7.528 -3.562 1.00 0.00 H new ATOM 0 HB2 SER A 21 -11.480 -8.331 -3.707 1.00 0.00 H new ATOM 0 HB3 SER A 21 -10.370 -9.213 -2.676 1.00 0.00 H new ATOM 0 HG SER A 21 -12.373 -8.705 -1.577 1.00 0.00 H new ATOM 271 N GLY A 22 -9.679 -5.589 -4.790 1.00 0.00 N ATOM 272 CA GLY A 22 -10.058 -4.471 -5.599 1.00 0.00 C ATOM 273 C GLY A 22 -9.094 -3.317 -5.450 1.00 0.00 C ATOM 274 O GLY A 22 -9.151 -2.353 -6.208 1.00 0.00 O ATOM 0 H GLY A 22 -8.829 -6.063 -5.096 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -10.100 -4.777 -6.644 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -11.060 -4.145 -5.322 1.00 0.00 H new ATOM 278 N THR A 23 -8.200 -3.410 -4.495 1.00 0.00 N ATOM 279 CA THR A 23 -7.234 -2.362 -4.287 1.00 0.00 C ATOM 280 C THR A 23 -5.833 -2.879 -4.600 1.00 0.00 C ATOM 281 O THR A 23 -5.486 -4.028 -4.260 1.00 0.00 O ATOM 282 CB THR A 23 -7.311 -1.770 -2.850 1.00 0.00 C ATOM 283 OG1 THR A 23 -7.027 -2.768 -1.872 1.00 0.00 O ATOM 284 CG2 THR A 23 -8.700 -1.215 -2.578 1.00 0.00 C ATOM 0 H THR A 23 -8.122 -4.198 -3.852 1.00 0.00 H new ATOM 0 HA THR A 23 -7.470 -1.546 -4.970 1.00 0.00 H new ATOM 0 HB THR A 23 -6.570 -0.973 -2.785 1.00 0.00 H new ATOM 0 HG1 THR A 23 -7.197 -3.655 -2.251 1.00 0.00 H new ATOM 0 HG21 THR A 23 -8.737 -0.805 -1.569 1.00 0.00 H new ATOM 0 HG22 THR A 23 -8.925 -0.428 -3.298 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.436 -2.014 -2.672 1.00 0.00 H new ATOM 292 N THR A 24 -5.043 -2.072 -5.239 1.00 0.00 N ATOM 293 CA THR A 24 -3.735 -2.490 -5.675 1.00 0.00 C ATOM 294 C THR A 24 -2.634 -1.757 -4.940 1.00 0.00 C ATOM 295 O THR A 24 -2.788 -0.590 -4.598 1.00 0.00 O ATOM 296 CB THR A 24 -3.575 -2.290 -7.199 1.00 0.00 C ATOM 297 OG1 THR A 24 -3.995 -0.956 -7.588 1.00 0.00 O ATOM 298 CG2 THR A 24 -4.377 -3.319 -7.969 1.00 0.00 C ATOM 0 H THR A 24 -5.280 -1.108 -5.475 1.00 0.00 H new ATOM 0 HA THR A 24 -3.645 -3.551 -5.443 1.00 0.00 H new ATOM 0 HB THR A 24 -2.519 -2.416 -7.439 1.00 0.00 H new ATOM 0 HG1 THR A 24 -4.877 -0.766 -7.205 1.00 0.00 H new ATOM 0 HG21 THR A 24 -4.247 -3.156 -9.039 1.00 0.00 H new ATOM 0 HG22 THR A 24 -4.030 -4.319 -7.710 1.00 0.00 H new ATOM 0 HG23 THR A 24 -5.432 -3.224 -7.713 1.00 0.00 H new ATOM 306 N CYS A 25 -1.544 -2.439 -4.687 1.00 0.00 N ATOM 307 CA CYS A 25 -0.407 -1.832 -4.046 1.00 0.00 C ATOM 308 C CYS A 25 0.350 -1.046 -5.094 1.00 0.00 C ATOM 309 O CYS A 25 1.040 -1.616 -5.950 1.00 0.00 O ATOM 310 CB CYS A 25 0.499 -2.898 -3.398 1.00 0.00 C ATOM 311 SG CYS A 25 1.949 -2.229 -2.494 1.00 0.00 S ATOM 0 H CYS A 25 -1.422 -3.425 -4.919 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.739 -1.170 -3.246 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.100 -3.492 -2.707 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.854 -3.574 -4.176 1.00 0.00 H new ATOM 316 N GLN A 26 0.151 0.239 -5.097 1.00 0.00 N ATOM 317 CA GLN A 26 0.773 1.080 -6.067 1.00 0.00 C ATOM 318 C GLN A 26 1.895 1.854 -5.447 1.00 0.00 C ATOM 319 O GLN A 26 1.746 2.433 -4.367 1.00 0.00 O ATOM 320 CB GLN A 26 -0.244 2.017 -6.698 1.00 0.00 C ATOM 321 CG GLN A 26 -1.352 1.299 -7.447 1.00 0.00 C ATOM 322 CD GLN A 26 -2.283 2.250 -8.152 1.00 0.00 C ATOM 323 OE1 GLN A 26 -1.882 3.337 -8.570 1.00 0.00 O ATOM 324 NE2 GLN A 26 -3.525 1.866 -8.290 1.00 0.00 N ATOM 0 H GLN A 26 -0.445 0.728 -4.429 1.00 0.00 H new ATOM 0 HA GLN A 26 1.186 0.449 -6.854 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -0.687 2.637 -5.918 1.00 0.00 H new ATOM 0 HB3 GLN A 26 0.271 2.689 -7.385 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -0.912 0.619 -8.177 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -1.923 0.689 -6.747 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -3.821 0.958 -7.931 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -4.198 2.474 -8.757 1.00 0.00 H new ATOM 333 N VAL A 27 3.016 1.847 -6.102 1.00 0.00 N ATOM 334 CA VAL A 27 4.162 2.571 -5.637 1.00 0.00 C ATOM 335 C VAL A 27 4.067 4.009 -6.115 1.00 0.00 C ATOM 336 O VAL A 27 4.300 4.309 -7.293 1.00 0.00 O ATOM 337 CB VAL A 27 5.488 1.924 -6.127 1.00 0.00 C ATOM 338 CG1 VAL A 27 6.704 2.683 -5.614 1.00 0.00 C ATOM 339 CG2 VAL A 27 5.562 0.473 -5.695 1.00 0.00 C ATOM 0 H VAL A 27 3.163 1.339 -6.974 1.00 0.00 H new ATOM 0 HA VAL A 27 4.173 2.542 -4.547 1.00 0.00 H new ATOM 0 HB VAL A 27 5.494 1.973 -7.216 1.00 0.00 H new ATOM 0 HG11 VAL A 27 7.613 2.202 -5.976 1.00 0.00 H new ATOM 0 HG12 VAL A 27 6.669 3.711 -5.974 1.00 0.00 H new ATOM 0 HG13 VAL A 27 6.702 2.680 -4.524 1.00 0.00 H new ATOM 0 HG21 VAL A 27 6.497 0.036 -6.047 1.00 0.00 H new ATOM 0 HG22 VAL A 27 5.521 0.415 -4.607 1.00 0.00 H new ATOM 0 HG23 VAL A 27 4.722 -0.076 -6.120 1.00 0.00 H new ATOM 349 N LEU A 28 3.643 4.879 -5.239 1.00 0.00 N ATOM 350 CA LEU A 28 3.574 6.284 -5.554 1.00 0.00 C ATOM 351 C LEU A 28 4.943 6.877 -5.420 1.00 0.00 C ATOM 352 O LEU A 28 5.537 7.370 -6.384 1.00 0.00 O ATOM 353 CB LEU A 28 2.588 7.035 -4.643 1.00 0.00 C ATOM 354 CG LEU A 28 1.099 6.788 -4.884 1.00 0.00 C ATOM 355 CD1 LEU A 28 0.638 5.474 -4.304 1.00 0.00 C ATOM 356 CD2 LEU A 28 0.289 7.940 -4.356 1.00 0.00 C ATOM 0 H LEU A 28 3.338 4.640 -4.296 1.00 0.00 H new ATOM 0 HA LEU A 28 3.210 6.387 -6.576 1.00 0.00 H new ATOM 0 HB2 LEU A 28 2.813 6.771 -3.610 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.776 8.104 -4.747 1.00 0.00 H new ATOM 0 HG LEU A 28 0.942 6.720 -5.961 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.426 5.343 -4.500 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.195 4.658 -4.764 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.812 5.470 -3.228 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.770 7.752 -4.534 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.464 8.047 -3.285 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.585 8.857 -4.866 1.00 0.00 H new ATOM 368 N ASN A 29 5.473 6.742 -4.257 1.00 0.00 N ATOM 369 CA ASN A 29 6.746 7.301 -3.912 1.00 0.00 C ATOM 370 C ASN A 29 7.680 6.137 -3.660 1.00 0.00 C ATOM 371 O ASN A 29 7.201 5.018 -3.501 1.00 0.00 O ATOM 372 CB ASN A 29 6.625 8.119 -2.620 1.00 0.00 C ATOM 373 CG ASN A 29 5.647 9.290 -2.644 1.00 0.00 C ATOM 374 OD1 ASN A 29 4.659 9.307 -3.370 1.00 0.00 O ATOM 375 ND2 ASN A 29 5.901 10.254 -1.824 1.00 0.00 N ATOM 0 H ASN A 29 5.029 6.229 -3.496 1.00 0.00 H new ATOM 0 HA ASN A 29 7.109 7.950 -4.708 1.00 0.00 H new ATOM 0 HB2 ASN A 29 6.330 7.445 -1.816 1.00 0.00 H new ATOM 0 HB3 ASN A 29 7.613 8.505 -2.367 1.00 0.00 H new ATOM 0 HD21 ASN A 29 5.272 11.055 -1.769 1.00 0.00 H new ATOM 0 HD22 ASN A 29 6.730 10.214 -1.231 1.00 0.00 H new ATOM 382 N PRO A 30 9.014 6.354 -3.599 1.00 0.00 N ATOM 383 CA PRO A 30 9.973 5.269 -3.346 1.00 0.00 C ATOM 384 C PRO A 30 9.675 4.509 -2.047 1.00 0.00 C ATOM 385 O PRO A 30 9.813 3.282 -1.983 1.00 0.00 O ATOM 386 CB PRO A 30 11.318 5.991 -3.240 1.00 0.00 C ATOM 387 CG PRO A 30 11.131 7.235 -4.028 1.00 0.00 C ATOM 388 CD PRO A 30 9.704 7.645 -3.811 1.00 0.00 C ATOM 0 HA PRO A 30 9.939 4.514 -4.132 1.00 0.00 H new ATOM 0 HB2 PRO A 30 11.570 6.212 -2.203 1.00 0.00 H new ATOM 0 HB3 PRO A 30 12.128 5.383 -3.643 1.00 0.00 H new ATOM 0 HG2 PRO A 30 11.817 8.015 -3.697 1.00 0.00 H new ATOM 0 HG3 PRO A 30 11.332 7.062 -5.085 1.00 0.00 H new ATOM 0 HD2 PRO A 30 9.600 8.304 -2.949 1.00 0.00 H new ATOM 0 HD3 PRO A 30 9.303 8.180 -4.672 1.00 0.00 H new ATOM 396 N TYR A 31 9.256 5.223 -1.014 1.00 0.00 N ATOM 397 CA TYR A 31 8.965 4.569 0.240 1.00 0.00 C ATOM 398 C TYR A 31 7.460 4.460 0.433 1.00 0.00 C ATOM 399 O TYR A 31 6.973 3.553 1.110 1.00 0.00 O ATOM 400 CB TYR A 31 9.569 5.368 1.419 1.00 0.00 C ATOM 401 CG TYR A 31 11.055 5.659 1.293 1.00 0.00 C ATOM 402 CD1 TYR A 31 11.516 6.727 0.529 1.00 0.00 C ATOM 403 CD2 TYR A 31 11.989 4.871 1.930 1.00 0.00 C ATOM 404 CE1 TYR A 31 12.856 6.989 0.405 1.00 0.00 C ATOM 405 CE2 TYR A 31 13.337 5.129 1.813 1.00 0.00 C ATOM 406 CZ TYR A 31 13.763 6.187 1.048 1.00 0.00 C ATOM 407 OH TYR A 31 15.113 6.444 0.921 1.00 0.00 O ATOM 0 H TYR A 31 9.114 6.233 -1.022 1.00 0.00 H new ATOM 0 HA TYR A 31 9.406 3.572 0.217 1.00 0.00 H new ATOM 0 HB2 TYR A 31 9.034 6.313 1.512 1.00 0.00 H new ATOM 0 HB3 TYR A 31 9.398 4.813 2.342 1.00 0.00 H new ATOM 0 HD1 TYR A 31 10.804 7.362 0.024 1.00 0.00 H new ATOM 0 HD2 TYR A 31 11.658 4.037 2.531 1.00 0.00 H new ATOM 0 HE1 TYR A 31 13.194 7.821 -0.195 1.00 0.00 H new ATOM 0 HE2 TYR A 31 14.055 4.502 2.320 1.00 0.00 H new ATOM 0 HH TYR A 31 15.621 5.786 1.439 1.00 0.00 H new ATOM 417 N TYR A 32 6.711 5.356 -0.178 1.00 0.00 N ATOM 418 CA TYR A 32 5.282 5.322 -0.020 1.00 0.00 C ATOM 419 C TYR A 32 4.580 4.526 -1.120 1.00 0.00 C ATOM 420 O TYR A 32 4.567 4.920 -2.288 1.00 0.00 O ATOM 421 CB TYR A 32 4.677 6.719 0.121 1.00 0.00 C ATOM 422 CG TYR A 32 3.266 6.664 0.627 1.00 0.00 C ATOM 423 CD1 TYR A 32 3.020 6.269 1.933 1.00 0.00 C ATOM 424 CD2 TYR A 32 2.182 6.983 -0.182 1.00 0.00 C ATOM 425 CE1 TYR A 32 1.747 6.186 2.425 1.00 0.00 C ATOM 426 CE2 TYR A 32 0.896 6.906 0.314 1.00 0.00 C ATOM 427 CZ TYR A 32 0.688 6.503 1.620 1.00 0.00 C ATOM 428 OH TYR A 32 -0.590 6.415 2.119 1.00 0.00 O ATOM 0 H TYR A 32 7.065 6.102 -0.777 1.00 0.00 H new ATOM 0 HA TYR A 32 5.106 4.793 0.916 1.00 0.00 H new ATOM 0 HB2 TYR A 32 5.286 7.312 0.804 1.00 0.00 H new ATOM 0 HB3 TYR A 32 4.698 7.224 -0.845 1.00 0.00 H new ATOM 0 HD1 TYR A 32 3.852 6.021 2.576 1.00 0.00 H new ATOM 0 HD2 TYR A 32 2.346 7.293 -1.204 1.00 0.00 H new ATOM 0 HE1 TYR A 32 1.579 5.872 3.444 1.00 0.00 H new ATOM 0 HE2 TYR A 32 0.056 7.160 -0.316 1.00 0.00 H new ATOM 0 HH TYR A 32 -0.963 7.315 2.225 1.00 0.00 H new ATOM 438 N SER A 33 3.972 3.450 -0.741 1.00 0.00 N ATOM 439 CA SER A 33 3.181 2.655 -1.637 1.00 0.00 C ATOM 440 C SER A 33 1.799 2.534 -1.009 1.00 0.00 C ATOM 441 O SER A 33 1.697 2.211 0.169 1.00 0.00 O ATOM 442 CB SER A 33 3.832 1.287 -1.811 1.00 0.00 C ATOM 443 OG SER A 33 5.198 1.426 -2.178 1.00 0.00 O ATOM 0 H SER A 33 4.008 3.089 0.212 1.00 0.00 H new ATOM 0 HA SER A 33 3.106 3.108 -2.626 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.755 0.721 -0.883 1.00 0.00 H new ATOM 0 HB3 SER A 33 3.300 0.720 -2.575 1.00 0.00 H new ATOM 0 HG SER A 33 5.600 0.539 -2.284 1.00 0.00 H new ATOM 449 N GLN A 34 0.765 2.788 -1.767 1.00 0.00 N ATOM 450 CA GLN A 34 -0.580 2.862 -1.219 1.00 0.00 C ATOM 451 C GLN A 34 -1.524 1.922 -1.960 1.00 0.00 C ATOM 452 O GLN A 34 -1.357 1.695 -3.159 1.00 0.00 O ATOM 453 CB GLN A 34 -1.068 4.318 -1.310 1.00 0.00 C ATOM 454 CG GLN A 34 -2.446 4.573 -0.747 1.00 0.00 C ATOM 455 CD GLN A 34 -2.844 6.034 -0.805 1.00 0.00 C ATOM 456 OE1 GLN A 34 -3.436 6.501 -1.771 1.00 0.00 O ATOM 457 NE2 GLN A 34 -2.518 6.769 0.216 1.00 0.00 N ATOM 0 H GLN A 34 0.821 2.949 -2.773 1.00 0.00 H new ATOM 0 HA GLN A 34 -0.567 2.546 -0.176 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -0.356 4.956 -0.787 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -1.059 4.622 -2.357 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -3.175 3.981 -1.300 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -2.479 4.233 0.288 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -2.025 6.354 1.007 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -2.755 7.761 0.227 1.00 0.00 H new ATOM 466 N CYS A 35 -2.472 1.344 -1.236 1.00 0.00 N ATOM 467 CA CYS A 35 -3.467 0.488 -1.822 1.00 0.00 C ATOM 468 C CYS A 35 -4.555 1.326 -2.473 1.00 0.00 C ATOM 469 O CYS A 35 -5.390 1.937 -1.782 1.00 0.00 O ATOM 470 CB CYS A 35 -4.104 -0.413 -0.770 1.00 0.00 C ATOM 471 SG CYS A 35 -2.947 -1.456 0.169 1.00 0.00 S ATOM 0 H CYS A 35 -2.564 1.462 -0.227 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.974 -0.133 -2.570 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -4.656 0.212 -0.067 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.832 -1.059 -1.262 1.00 0.00 H new ATOM 476 N LEU A 36 -4.520 1.388 -3.764 1.00 0.00 N ATOM 477 CA LEU A 36 -5.504 2.080 -4.544 1.00 0.00 C ATOM 478 C LEU A 36 -6.322 1.062 -5.287 1.00 0.00 C ATOM 479 O LEU A 36 -7.473 0.853 -4.915 1.00 0.00 O ATOM 480 CB LEU A 36 -4.859 3.079 -5.509 1.00 0.00 C ATOM 481 CG LEU A 36 -4.174 4.292 -4.870 1.00 0.00 C ATOM 482 CD1 LEU A 36 -3.500 5.143 -5.933 1.00 0.00 C ATOM 483 CD2 LEU A 36 -5.191 5.126 -4.101 1.00 0.00 C ATOM 484 OXT LEU A 36 -5.767 0.383 -6.184 1.00 0.00 O ATOM 0 H LEU A 36 -3.789 0.949 -4.324 1.00 0.00 H new ATOM 0 HA LEU A 36 -6.147 2.660 -3.881 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -4.122 2.547 -6.111 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -5.628 3.440 -6.192 1.00 0.00 H new ATOM 0 HG LEU A 36 -3.413 3.934 -4.176 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -3.019 6.000 -5.462 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -2.751 4.548 -6.455 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -4.246 5.493 -6.646 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -4.692 5.985 -3.652 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -5.967 5.473 -4.783 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -5.642 4.518 -3.317 1.00 0.00 H new