USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 227 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 180:sc= 0.992 USER MOD Set 1.2: A 34 GLN : amide:sc= 0.324 K(o=1.3,f=-1.9!) USER MOD Set 2.1: A 24 THR OG1 : rot 3:sc= 1.12 USER MOD Set 2.2: A 26 GLN : amide:sc= -1.83! K(o=-0.71!,f=-1.2) USER MOD Set 3.1: A 2 GLN : amide:sc= 0.219 K(o=0.22,f=-3.9!) USER MOD Set 3.2: A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 HIS : no HD1:sc= -1.05 K(o=-1,f=-0.24) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= 0.153 K(o=0.15,f=-0.58) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.00707 USER MOD Single : A 21 SER OG : rot 180:sc= 0.0695 USER MOD Single : A 23 THR OG1 : rot -40:sc= -0.181 USER MOD Single : A 29 ASN : amide:sc= -0.778 K(o=-0.78,f=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot -10:sc= -0.0145 USER MOD ----------------------------------------------------------------- ATOM 16 N GLN A 2 -5.323 6.126 -2.194 1.00 0.00 N ATOM 17 CA GLN A 2 -4.130 6.458 -1.432 1.00 0.00 C ATOM 18 C GLN A 2 -3.086 7.088 -2.369 1.00 0.00 C ATOM 19 O GLN A 2 -2.975 6.690 -3.532 1.00 0.00 O ATOM 20 CB GLN A 2 -3.578 5.191 -0.751 1.00 0.00 C ATOM 21 CG GLN A 2 -2.381 5.439 0.156 1.00 0.00 C ATOM 22 CD GLN A 2 -2.706 6.394 1.280 1.00 0.00 C ATOM 23 OE1 GLN A 2 -2.560 7.612 1.136 1.00 0.00 O ATOM 24 NE2 GLN A 2 -3.129 5.871 2.393 1.00 0.00 N ATOM 0 HA GLN A 2 -4.374 7.180 -0.653 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -4.374 4.731 -0.165 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -3.294 4.473 -1.521 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -2.041 4.491 0.573 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -1.557 5.841 -0.434 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -3.237 4.860 2.473 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -3.353 6.472 3.186 1.00 0.00 H new ATOM 33 N SER A 3 -2.341 8.050 -1.868 1.00 0.00 N ATOM 34 CA SER A 3 -1.375 8.785 -2.672 1.00 0.00 C ATOM 35 C SER A 3 -0.030 8.055 -2.794 1.00 0.00 C ATOM 36 O SER A 3 0.252 7.094 -2.058 1.00 0.00 O ATOM 37 CB SER A 3 -1.155 10.164 -2.062 1.00 0.00 C ATOM 38 OG SER A 3 -2.374 10.871 -1.965 1.00 0.00 O ATOM 0 H SER A 3 -2.384 8.348 -0.893 1.00 0.00 H new ATOM 0 HA SER A 3 -1.786 8.872 -3.678 1.00 0.00 H new ATOM 0 HB2 SER A 3 -0.709 10.062 -1.073 1.00 0.00 H new ATOM 0 HB3 SER A 3 -0.450 10.728 -2.673 1.00 0.00 H new ATOM 0 HG SER A 3 -2.210 11.753 -1.569 1.00 0.00 H new ATOM 44 N HIS A 4 0.788 8.522 -3.735 1.00 0.00 N ATOM 45 CA HIS A 4 2.137 8.016 -3.953 1.00 0.00 C ATOM 46 C HIS A 4 2.946 8.239 -2.663 1.00 0.00 C ATOM 47 O HIS A 4 2.942 9.339 -2.122 1.00 0.00 O ATOM 48 CB HIS A 4 2.768 8.778 -5.143 1.00 0.00 C ATOM 49 CG HIS A 4 4.065 8.221 -5.670 1.00 0.00 C ATOM 50 ND1 HIS A 4 5.189 8.984 -5.859 1.00 0.00 N ATOM 51 CD2 HIS A 4 4.378 6.988 -6.130 1.00 0.00 C ATOM 52 CE1 HIS A 4 6.134 8.249 -6.411 1.00 0.00 C ATOM 53 NE2 HIS A 4 5.666 7.033 -6.583 1.00 0.00 N ATOM 0 H HIS A 4 0.527 9.272 -4.375 1.00 0.00 H new ATOM 0 HA HIS A 4 2.129 6.952 -4.190 1.00 0.00 H new ATOM 0 HB2 HIS A 4 2.046 8.799 -5.959 1.00 0.00 H new ATOM 0 HB3 HIS A 4 2.936 9.811 -4.839 1.00 0.00 H new ATOM 0 HD2 HIS A 4 3.728 6.125 -6.138 1.00 0.00 H new ATOM 0 HE1 HIS A 4 7.124 8.588 -6.677 1.00 0.00 H new ATOM 0 HE2 HIS A 4 6.180 6.251 -6.988 1.00 0.00 H new ATOM 62 N TYR A 5 3.591 7.176 -2.178 1.00 0.00 N ATOM 63 CA TYR A 5 4.353 7.150 -0.896 1.00 0.00 C ATOM 64 C TYR A 5 3.451 7.035 0.328 1.00 0.00 C ATOM 65 O TYR A 5 3.911 7.174 1.462 1.00 0.00 O ATOM 66 CB TYR A 5 5.357 8.313 -0.720 1.00 0.00 C ATOM 67 CG TYR A 5 6.644 8.169 -1.494 1.00 0.00 C ATOM 68 CD1 TYR A 5 6.771 8.661 -2.775 1.00 0.00 C ATOM 69 CD2 TYR A 5 7.746 7.547 -0.920 1.00 0.00 C ATOM 70 CE1 TYR A 5 7.959 8.546 -3.467 1.00 0.00 C ATOM 71 CE2 TYR A 5 8.936 7.423 -1.605 1.00 0.00 C ATOM 72 CZ TYR A 5 9.036 7.923 -2.879 1.00 0.00 C ATOM 73 OH TYR A 5 10.224 7.814 -3.572 1.00 0.00 O ATOM 0 H TYR A 5 3.608 6.281 -2.666 1.00 0.00 H new ATOM 0 HA TYR A 5 4.948 6.239 -0.971 1.00 0.00 H new ATOM 0 HB2 TYR A 5 4.871 9.241 -1.022 1.00 0.00 H new ATOM 0 HB3 TYR A 5 5.597 8.409 0.339 1.00 0.00 H new ATOM 0 HD1 TYR A 5 5.927 9.144 -3.245 1.00 0.00 H new ATOM 0 HD2 TYR A 5 7.669 7.153 0.083 1.00 0.00 H new ATOM 0 HE1 TYR A 5 8.044 8.944 -4.467 1.00 0.00 H new ATOM 0 HE2 TYR A 5 9.782 6.937 -1.143 1.00 0.00 H new ATOM 0 HH TYR A 5 10.885 7.349 -3.017 1.00 0.00 H new ATOM 83 N GLY A 6 2.195 6.744 0.108 1.00 0.00 N ATOM 84 CA GLY A 6 1.293 6.533 1.204 1.00 0.00 C ATOM 85 C GLY A 6 1.160 5.064 1.496 1.00 0.00 C ATOM 86 O GLY A 6 1.463 4.230 0.624 1.00 0.00 O ATOM 0 H GLY A 6 1.777 6.649 -0.818 1.00 0.00 H new ATOM 0 HA2 GLY A 6 1.657 7.055 2.089 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.316 6.953 0.966 1.00 0.00 H new ATOM 90 N GLN A 7 0.729 4.730 2.693 1.00 0.00 N ATOM 91 CA GLN A 7 0.551 3.344 3.063 1.00 0.00 C ATOM 92 C GLN A 7 -0.791 2.879 2.561 1.00 0.00 C ATOM 93 O GLN A 7 -1.829 3.299 3.069 1.00 0.00 O ATOM 94 CB GLN A 7 0.657 3.137 4.585 1.00 0.00 C ATOM 95 CG GLN A 7 0.536 1.674 5.048 1.00 0.00 C ATOM 96 CD GLN A 7 0.705 1.519 6.554 1.00 0.00 C ATOM 97 OE1 GLN A 7 0.402 2.429 7.323 1.00 0.00 O ATOM 98 NE2 GLN A 7 1.165 0.370 6.995 1.00 0.00 N ATOM 0 H GLN A 7 0.496 5.400 3.426 1.00 0.00 H new ATOM 0 HA GLN A 7 1.348 2.756 2.608 1.00 0.00 H new ATOM 0 HB2 GLN A 7 1.614 3.533 4.925 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -0.122 3.723 5.072 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -0.438 1.283 4.754 1.00 0.00 H new ATOM 0 HG3 GLN A 7 1.288 1.072 4.538 1.00 0.00 H new ATOM 0 HE21 GLN A 7 1.409 -0.369 6.335 1.00 0.00 H new ATOM 0 HE22 GLN A 7 1.278 0.217 7.997 1.00 0.00 H new ATOM 107 N CYS A 8 -0.761 2.067 1.550 1.00 0.00 N ATOM 108 CA CYS A 8 -1.962 1.552 0.940 1.00 0.00 C ATOM 109 C CYS A 8 -2.629 0.506 1.798 1.00 0.00 C ATOM 110 O CYS A 8 -3.736 0.694 2.251 1.00 0.00 O ATOM 111 CB CYS A 8 -1.652 1.007 -0.444 1.00 0.00 C ATOM 112 SG CYS A 8 -0.129 -0.005 -0.518 1.00 0.00 S ATOM 0 H CYS A 8 0.101 1.736 1.117 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.668 2.377 0.844 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.494 0.404 -0.783 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.557 1.841 -1.139 1.00 0.00 H new ATOM 117 N GLY A 9 -1.950 -0.575 2.055 1.00 0.00 N ATOM 118 CA GLY A 9 -2.566 -1.618 2.802 1.00 0.00 C ATOM 119 C GLY A 9 -1.627 -2.716 3.158 1.00 0.00 C ATOM 120 O GLY A 9 -1.394 -3.635 2.376 1.00 0.00 O ATOM 0 H GLY A 9 -0.989 -0.750 1.762 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -2.990 -1.201 3.715 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -3.394 -2.029 2.225 1.00 0.00 H new ATOM 124 N GLY A 10 -1.026 -2.578 4.294 1.00 0.00 N ATOM 125 CA GLY A 10 -0.213 -3.624 4.830 1.00 0.00 C ATOM 126 C GLY A 10 -1.017 -4.367 5.856 1.00 0.00 C ATOM 127 O GLY A 10 -2.192 -4.003 6.091 1.00 0.00 O ATOM 0 H GLY A 10 -1.083 -1.742 4.876 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.108 -4.300 4.037 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.689 -3.211 5.281 1.00 0.00 H new ATOM 131 N ILE A 11 -0.446 -5.374 6.466 1.00 0.00 N ATOM 132 CA ILE A 11 -1.146 -6.122 7.496 1.00 0.00 C ATOM 133 C ILE A 11 -1.484 -5.206 8.680 1.00 0.00 C ATOM 134 O ILE A 11 -0.592 -4.636 9.322 1.00 0.00 O ATOM 135 CB ILE A 11 -0.320 -7.351 7.977 1.00 0.00 C ATOM 136 CG1 ILE A 11 -0.093 -8.325 6.809 1.00 0.00 C ATOM 137 CG2 ILE A 11 -1.024 -8.063 9.136 1.00 0.00 C ATOM 138 CD1 ILE A 11 0.794 -9.506 7.149 1.00 0.00 C ATOM 0 H ILE A 11 0.501 -5.700 6.272 1.00 0.00 H new ATOM 0 HA ILE A 11 -2.072 -6.499 7.062 1.00 0.00 H new ATOM 0 HB ILE A 11 0.647 -6.997 8.335 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -1.059 -8.697 6.468 1.00 0.00 H new ATOM 0 HG13 ILE A 11 0.351 -7.779 5.976 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -0.427 -8.918 9.454 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -1.141 -7.372 9.970 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -2.005 -8.407 8.809 1.00 0.00 H new ATOM 0 HD11 ILE A 11 0.903 -10.143 6.272 1.00 0.00 H new ATOM 0 HD12 ILE A 11 1.775 -9.147 7.461 1.00 0.00 H new ATOM 0 HD13 ILE A 11 0.343 -10.078 7.959 1.00 0.00 H new ATOM 150 N GLY A 12 -2.766 -5.016 8.909 1.00 0.00 N ATOM 151 CA GLY A 12 -3.217 -4.197 10.003 1.00 0.00 C ATOM 152 C GLY A 12 -3.818 -2.886 9.533 1.00 0.00 C ATOM 153 O GLY A 12 -4.517 -2.203 10.297 1.00 0.00 O ATOM 0 H GLY A 12 -3.514 -5.422 8.347 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.958 -4.746 10.583 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.379 -3.992 10.669 1.00 0.00 H new ATOM 157 N TYR A 13 -3.567 -2.526 8.298 1.00 0.00 N ATOM 158 CA TYR A 13 -4.069 -1.271 7.776 1.00 0.00 C ATOM 159 C TYR A 13 -5.424 -1.511 7.107 1.00 0.00 C ATOM 160 O TYR A 13 -5.524 -2.291 6.160 1.00 0.00 O ATOM 161 CB TYR A 13 -3.061 -0.664 6.784 1.00 0.00 C ATOM 162 CG TYR A 13 -3.374 0.760 6.372 1.00 0.00 C ATOM 163 CD1 TYR A 13 -4.160 1.035 5.269 1.00 0.00 C ATOM 164 CD2 TYR A 13 -2.874 1.832 7.098 1.00 0.00 C ATOM 165 CE1 TYR A 13 -4.447 2.334 4.901 1.00 0.00 C ATOM 166 CE2 TYR A 13 -3.152 3.134 6.739 1.00 0.00 C ATOM 167 CZ TYR A 13 -3.938 3.383 5.643 1.00 0.00 C ATOM 168 OH TYR A 13 -4.217 4.688 5.285 1.00 0.00 O ATOM 0 H TYR A 13 -3.022 -3.078 7.636 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.200 -0.560 8.592 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.067 -0.691 7.231 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.026 -1.289 5.892 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.557 0.218 4.684 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.254 1.642 7.962 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -5.066 2.530 4.038 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -2.753 3.954 7.318 1.00 0.00 H new ATOM 0 HH TYR A 13 -3.781 5.300 5.914 1.00 0.00 H new ATOM 178 N SER A 14 -6.450 -0.848 7.590 1.00 0.00 N ATOM 179 CA SER A 14 -7.799 -1.056 7.092 1.00 0.00 C ATOM 180 C SER A 14 -8.371 0.202 6.411 1.00 0.00 C ATOM 181 O SER A 14 -9.591 0.349 6.263 1.00 0.00 O ATOM 182 CB SER A 14 -8.672 -1.501 8.263 1.00 0.00 C ATOM 183 OG SER A 14 -8.497 -0.629 9.385 1.00 0.00 O ATOM 0 H SER A 14 -6.379 -0.153 8.334 1.00 0.00 H new ATOM 0 HA SER A 14 -7.782 -1.827 6.322 1.00 0.00 H new ATOM 0 HB2 SER A 14 -9.719 -1.507 7.961 1.00 0.00 H new ATOM 0 HB3 SER A 14 -8.416 -2.522 8.546 1.00 0.00 H new ATOM 0 HG SER A 14 -9.066 -0.929 10.124 1.00 0.00 H new ATOM 189 N GLY A 15 -7.493 1.077 5.976 1.00 0.00 N ATOM 190 CA GLY A 15 -7.918 2.300 5.322 1.00 0.00 C ATOM 191 C GLY A 15 -8.025 2.131 3.807 1.00 0.00 C ATOM 192 O GLY A 15 -8.355 1.035 3.331 1.00 0.00 O ATOM 0 H GLY A 15 -6.482 0.968 6.061 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -8.884 2.608 5.722 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -7.210 3.097 5.549 1.00 0.00 H new ATOM 196 N PRO A 16 -7.761 3.189 3.019 1.00 0.00 N ATOM 197 CA PRO A 16 -7.821 3.111 1.568 1.00 0.00 C ATOM 198 C PRO A 16 -6.642 2.334 1.009 1.00 0.00 C ATOM 199 O PRO A 16 -5.511 2.832 0.953 1.00 0.00 O ATOM 200 CB PRO A 16 -7.779 4.567 1.110 1.00 0.00 C ATOM 201 CG PRO A 16 -7.099 5.298 2.215 1.00 0.00 C ATOM 202 CD PRO A 16 -7.391 4.534 3.481 1.00 0.00 C ATOM 0 HA PRO A 16 -8.712 2.588 1.220 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -7.232 4.671 0.173 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -8.783 4.956 0.938 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -6.025 5.357 2.037 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -7.467 6.321 2.287 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -6.521 4.504 4.136 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -8.200 4.996 4.047 1.00 0.00 H new ATOM 210 N THR A 17 -6.905 1.128 0.617 1.00 0.00 N ATOM 211 CA THR A 17 -5.895 0.256 0.144 1.00 0.00 C ATOM 212 C THR A 17 -5.663 0.427 -1.356 1.00 0.00 C ATOM 213 O THR A 17 -4.616 0.041 -1.883 1.00 0.00 O ATOM 214 CB THR A 17 -6.239 -1.203 0.512 1.00 0.00 C ATOM 215 OG1 THR A 17 -7.566 -1.523 0.044 1.00 0.00 O ATOM 216 CG2 THR A 17 -6.195 -1.392 2.027 1.00 0.00 C ATOM 0 H THR A 17 -7.841 0.723 0.619 1.00 0.00 H new ATOM 0 HA THR A 17 -4.957 0.516 0.634 1.00 0.00 H new ATOM 0 HB THR A 17 -5.507 -1.860 0.042 1.00 0.00 H new ATOM 0 HG1 THR A 17 -7.781 -2.450 0.278 1.00 0.00 H new ATOM 0 HG21 THR A 17 -6.440 -2.426 2.272 1.00 0.00 H new ATOM 0 HG22 THR A 17 -5.195 -1.159 2.394 1.00 0.00 H new ATOM 0 HG23 THR A 17 -6.919 -0.727 2.498 1.00 0.00 H new ATOM 224 N VAL A 18 -6.631 1.021 -2.037 1.00 0.00 N ATOM 225 CA VAL A 18 -6.520 1.279 -3.461 1.00 0.00 C ATOM 226 C VAL A 18 -5.649 2.512 -3.703 1.00 0.00 C ATOM 227 O VAL A 18 -5.987 3.630 -3.268 1.00 0.00 O ATOM 228 CB VAL A 18 -7.914 1.484 -4.129 1.00 0.00 C ATOM 229 CG1 VAL A 18 -7.775 1.763 -5.625 1.00 0.00 C ATOM 230 CG2 VAL A 18 -8.790 0.265 -3.913 1.00 0.00 C ATOM 0 H VAL A 18 -7.508 1.335 -1.621 1.00 0.00 H new ATOM 0 HA VAL A 18 -6.058 0.403 -3.916 1.00 0.00 H new ATOM 0 HB VAL A 18 -8.382 2.349 -3.660 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -8.764 1.901 -6.063 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -7.183 2.666 -5.773 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -7.279 0.921 -6.108 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -9.759 0.425 -4.386 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -8.311 -0.610 -4.354 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -8.930 0.102 -2.844 1.00 0.00 H new ATOM 240 N CYS A 19 -4.540 2.309 -4.367 1.00 0.00 N ATOM 241 CA CYS A 19 -3.628 3.382 -4.690 1.00 0.00 C ATOM 242 C CYS A 19 -4.144 4.198 -5.852 1.00 0.00 C ATOM 243 O CYS A 19 -4.974 3.722 -6.638 1.00 0.00 O ATOM 244 CB CYS A 19 -2.252 2.828 -5.015 1.00 0.00 C ATOM 245 SG CYS A 19 -1.478 1.972 -3.626 1.00 0.00 S ATOM 0 H CYS A 19 -4.241 1.393 -4.701 1.00 0.00 H new ATOM 0 HA CYS A 19 -3.552 4.033 -3.819 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -2.335 2.140 -5.856 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -1.605 3.645 -5.335 1.00 0.00 H new ATOM 250 N ALA A 20 -3.674 5.424 -5.945 1.00 0.00 N ATOM 251 CA ALA A 20 -4.046 6.327 -7.001 1.00 0.00 C ATOM 252 C ALA A 20 -3.535 5.842 -8.357 1.00 0.00 C ATOM 253 O ALA A 20 -2.666 4.944 -8.443 1.00 0.00 O ATOM 254 CB ALA A 20 -3.529 7.732 -6.705 1.00 0.00 C ATOM 0 H ALA A 20 -3.014 5.822 -5.277 1.00 0.00 H new ATOM 0 HA ALA A 20 -5.135 6.356 -7.049 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -3.818 8.404 -7.513 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -3.956 8.087 -5.767 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -2.442 7.710 -6.623 1.00 0.00 H new ATOM 260 N SER A 21 -4.046 6.447 -9.385 1.00 0.00 N ATOM 261 CA SER A 21 -3.746 6.119 -10.738 1.00 0.00 C ATOM 262 C SER A 21 -2.263 6.305 -11.036 1.00 0.00 C ATOM 263 O SER A 21 -1.713 7.403 -10.864 1.00 0.00 O ATOM 264 CB SER A 21 -4.627 6.997 -11.616 1.00 0.00 C ATOM 265 OG SER A 21 -4.688 8.320 -11.068 1.00 0.00 O ATOM 0 H SER A 21 -4.711 7.215 -9.296 1.00 0.00 H new ATOM 0 HA SER A 21 -3.954 5.068 -10.939 1.00 0.00 H new ATOM 0 HB2 SER A 21 -4.228 7.031 -12.630 1.00 0.00 H new ATOM 0 HB3 SER A 21 -5.629 6.573 -11.682 1.00 0.00 H new ATOM 0 HG SER A 21 -5.254 8.883 -11.636 1.00 0.00 H new ATOM 271 N GLY A 22 -1.617 5.225 -11.404 1.00 0.00 N ATOM 272 CA GLY A 22 -0.225 5.274 -11.733 1.00 0.00 C ATOM 273 C GLY A 22 0.635 4.691 -10.642 1.00 0.00 C ATOM 274 O GLY A 22 1.828 4.476 -10.841 1.00 0.00 O ATOM 0 H GLY A 22 -2.041 4.301 -11.481 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.053 4.728 -12.661 1.00 0.00 H new ATOM 0 HA3 GLY A 22 0.069 6.308 -11.912 1.00 0.00 H new ATOM 278 N THR A 23 0.047 4.417 -9.499 1.00 0.00 N ATOM 279 CA THR A 23 0.803 3.902 -8.386 1.00 0.00 C ATOM 280 C THR A 23 0.321 2.507 -8.006 1.00 0.00 C ATOM 281 O THR A 23 -0.885 2.242 -7.995 1.00 0.00 O ATOM 282 CB THR A 23 0.736 4.857 -7.154 1.00 0.00 C ATOM 283 OG1 THR A 23 -0.614 5.012 -6.696 1.00 0.00 O ATOM 284 CG2 THR A 23 1.277 6.225 -7.512 1.00 0.00 C ATOM 0 H THR A 23 -0.949 4.543 -9.319 1.00 0.00 H new ATOM 0 HA THR A 23 1.845 3.838 -8.700 1.00 0.00 H new ATOM 0 HB THR A 23 1.341 4.411 -6.364 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.216 5.075 -7.467 1.00 0.00 H new ATOM 0 HG21 THR A 23 1.222 6.877 -6.641 1.00 0.00 H new ATOM 0 HG22 THR A 23 2.315 6.133 -7.832 1.00 0.00 H new ATOM 0 HG23 THR A 23 0.684 6.650 -8.321 1.00 0.00 H new ATOM 292 N THR A 24 1.239 1.619 -7.731 1.00 0.00 N ATOM 293 CA THR A 24 0.898 0.276 -7.340 1.00 0.00 C ATOM 294 C THR A 24 1.133 0.098 -5.846 1.00 0.00 C ATOM 295 O THR A 24 2.057 0.694 -5.291 1.00 0.00 O ATOM 296 CB THR A 24 1.717 -0.780 -8.145 1.00 0.00 C ATOM 297 OG1 THR A 24 3.137 -0.503 -8.072 1.00 0.00 O ATOM 298 CG2 THR A 24 1.279 -0.812 -9.602 1.00 0.00 C ATOM 0 H THR A 24 2.241 1.805 -7.771 1.00 0.00 H new ATOM 0 HA THR A 24 -0.157 0.116 -7.563 1.00 0.00 H new ATOM 0 HB THR A 24 1.524 -1.754 -7.695 1.00 0.00 H new ATOM 0 HG1 THR A 24 3.290 0.272 -7.492 1.00 0.00 H new ATOM 0 HG21 THR A 24 1.865 -1.556 -10.142 1.00 0.00 H new ATOM 0 HG22 THR A 24 0.222 -1.072 -9.659 1.00 0.00 H new ATOM 0 HG23 THR A 24 1.436 0.169 -10.051 1.00 0.00 H new ATOM 306 N CYS A 25 0.293 -0.665 -5.195 1.00 0.00 N ATOM 307 CA CYS A 25 0.473 -0.928 -3.784 1.00 0.00 C ATOM 308 C CYS A 25 1.564 -1.960 -3.631 1.00 0.00 C ATOM 309 O CYS A 25 1.361 -3.149 -3.912 1.00 0.00 O ATOM 310 CB CYS A 25 -0.839 -1.407 -3.131 1.00 0.00 C ATOM 311 SG CYS A 25 -0.732 -1.759 -1.335 1.00 0.00 S ATOM 0 H CYS A 25 -0.521 -1.115 -5.614 1.00 0.00 H new ATOM 0 HA CYS A 25 0.759 -0.008 -3.274 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.605 -0.648 -3.291 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.173 -2.310 -3.643 1.00 0.00 H new ATOM 316 N GLN A 26 2.728 -1.506 -3.279 1.00 0.00 N ATOM 317 CA GLN A 26 3.853 -2.369 -3.144 1.00 0.00 C ATOM 318 C GLN A 26 4.065 -2.721 -1.703 1.00 0.00 C ATOM 319 O GLN A 26 4.257 -1.842 -0.852 1.00 0.00 O ATOM 320 CB GLN A 26 5.109 -1.731 -3.722 1.00 0.00 C ATOM 321 CG GLN A 26 5.003 -1.387 -5.197 1.00 0.00 C ATOM 322 CD GLN A 26 6.302 -0.872 -5.765 1.00 0.00 C ATOM 323 OE1 GLN A 26 7.382 -1.248 -5.321 1.00 0.00 O ATOM 324 NE2 GLN A 26 6.214 -0.006 -6.735 1.00 0.00 N ATOM 0 H GLN A 26 2.921 -0.525 -3.078 1.00 0.00 H new ATOM 0 HA GLN A 26 3.649 -3.280 -3.706 1.00 0.00 H new ATOM 0 HB2 GLN A 26 5.333 -0.823 -3.163 1.00 0.00 H new ATOM 0 HB3 GLN A 26 5.949 -2.410 -3.577 1.00 0.00 H new ATOM 0 HG2 GLN A 26 4.693 -2.273 -5.752 1.00 0.00 H new ATOM 0 HG3 GLN A 26 4.226 -0.636 -5.337 1.00 0.00 H new ATOM 0 HE21 GLN A 26 5.298 0.283 -7.079 1.00 0.00 H new ATOM 0 HE22 GLN A 26 7.061 0.382 -7.150 1.00 0.00 H new ATOM 333 N VAL A 27 4.002 -3.983 -1.423 1.00 0.00 N ATOM 334 CA VAL A 27 4.238 -4.490 -0.101 1.00 0.00 C ATOM 335 C VAL A 27 5.747 -4.454 0.148 1.00 0.00 C ATOM 336 O VAL A 27 6.496 -5.285 -0.383 1.00 0.00 O ATOM 337 CB VAL A 27 3.692 -5.946 0.035 1.00 0.00 C ATOM 338 CG1 VAL A 27 3.921 -6.510 1.425 1.00 0.00 C ATOM 339 CG2 VAL A 27 2.208 -5.997 -0.316 1.00 0.00 C ATOM 0 H VAL A 27 3.783 -4.703 -2.111 1.00 0.00 H new ATOM 0 HA VAL A 27 3.719 -3.879 0.637 1.00 0.00 H new ATOM 0 HB VAL A 27 4.247 -6.566 -0.669 1.00 0.00 H new ATOM 0 HG11 VAL A 27 3.526 -7.525 1.476 1.00 0.00 H new ATOM 0 HG12 VAL A 27 4.989 -6.525 1.640 1.00 0.00 H new ATOM 0 HG13 VAL A 27 3.412 -5.886 2.159 1.00 0.00 H new ATOM 0 HG21 VAL A 27 1.845 -7.020 -0.215 1.00 0.00 H new ATOM 0 HG22 VAL A 27 1.652 -5.347 0.359 1.00 0.00 H new ATOM 0 HG23 VAL A 27 2.065 -5.661 -1.343 1.00 0.00 H new ATOM 349 N LEU A 28 6.197 -3.448 0.867 1.00 0.00 N ATOM 350 CA LEU A 28 7.620 -3.287 1.134 1.00 0.00 C ATOM 351 C LEU A 28 7.989 -4.152 2.309 1.00 0.00 C ATOM 352 O LEU A 28 9.007 -4.825 2.320 1.00 0.00 O ATOM 353 CB LEU A 28 7.969 -1.822 1.447 1.00 0.00 C ATOM 354 CG LEU A 28 7.508 -0.755 0.438 1.00 0.00 C ATOM 355 CD1 LEU A 28 8.042 0.600 0.836 1.00 0.00 C ATOM 356 CD2 LEU A 28 7.936 -1.090 -0.978 1.00 0.00 C ATOM 0 H LEU A 28 5.604 -2.728 1.279 1.00 0.00 H new ATOM 0 HA LEU A 28 8.179 -3.583 0.247 1.00 0.00 H new ATOM 0 HB2 LEU A 28 7.542 -1.574 2.419 1.00 0.00 H new ATOM 0 HB3 LEU A 28 9.052 -1.747 1.546 1.00 0.00 H new ATOM 0 HG LEU A 28 6.418 -0.736 0.455 1.00 0.00 H new ATOM 0 HD11 LEU A 28 7.710 1.348 0.116 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.670 0.861 1.827 1.00 0.00 H new ATOM 0 HD13 LEU A 28 9.131 0.571 0.853 1.00 0.00 H new ATOM 0 HD21 LEU A 28 7.590 -0.311 -1.657 1.00 0.00 H new ATOM 0 HD22 LEU A 28 9.023 -1.154 -1.024 1.00 0.00 H new ATOM 0 HD23 LEU A 28 7.503 -2.046 -1.272 1.00 0.00 H new ATOM 368 N ASN A 29 7.128 -4.148 3.274 1.00 0.00 N ATOM 369 CA ASN A 29 7.260 -4.937 4.468 1.00 0.00 C ATOM 370 C ASN A 29 5.923 -5.583 4.643 1.00 0.00 C ATOM 371 O ASN A 29 4.979 -5.129 4.022 1.00 0.00 O ATOM 372 CB ASN A 29 7.548 -4.049 5.694 1.00 0.00 C ATOM 373 CG ASN A 29 8.866 -3.302 5.647 1.00 0.00 C ATOM 374 OD1 ASN A 29 9.892 -3.796 6.116 1.00 0.00 O ATOM 375 ND2 ASN A 29 8.847 -2.104 5.111 1.00 0.00 N ATOM 0 H ASN A 29 6.282 -3.578 3.258 1.00 0.00 H new ATOM 0 HA ASN A 29 8.081 -5.649 4.384 1.00 0.00 H new ATOM 0 HB2 ASN A 29 6.740 -3.324 5.797 1.00 0.00 H new ATOM 0 HB3 ASN A 29 7.533 -4.673 6.588 1.00 0.00 H new ATOM 0 HD21 ASN A 29 9.702 -1.549 5.073 1.00 0.00 H new ATOM 0 HD22 ASN A 29 7.977 -1.728 4.733 1.00 0.00 H new ATOM 382 N PRO A 30 5.783 -6.630 5.461 1.00 0.00 N ATOM 383 CA PRO A 30 4.483 -7.286 5.653 1.00 0.00 C ATOM 384 C PRO A 30 3.426 -6.309 6.183 1.00 0.00 C ATOM 385 O PRO A 30 2.247 -6.393 5.840 1.00 0.00 O ATOM 386 CB PRO A 30 4.779 -8.376 6.693 1.00 0.00 C ATOM 387 CG PRO A 30 6.242 -8.624 6.569 1.00 0.00 C ATOM 388 CD PRO A 30 6.846 -7.290 6.242 1.00 0.00 C ATOM 0 HA PRO A 30 4.076 -7.677 4.720 1.00 0.00 H new ATOM 0 HB2 PRO A 30 4.516 -8.047 7.698 1.00 0.00 H new ATOM 0 HB3 PRO A 30 4.205 -9.281 6.494 1.00 0.00 H new ATOM 0 HG2 PRO A 30 6.653 -9.025 7.496 1.00 0.00 H new ATOM 0 HG3 PRO A 30 6.452 -9.353 5.786 1.00 0.00 H new ATOM 0 HD2 PRO A 30 7.095 -6.728 7.142 1.00 0.00 H new ATOM 0 HD3 PRO A 30 7.766 -7.393 5.666 1.00 0.00 H new ATOM 396 N TYR A 31 3.852 -5.366 7.000 1.00 0.00 N ATOM 397 CA TYR A 31 2.915 -4.425 7.557 1.00 0.00 C ATOM 398 C TYR A 31 2.961 -3.093 6.810 1.00 0.00 C ATOM 399 O TYR A 31 1.965 -2.362 6.763 1.00 0.00 O ATOM 400 CB TYR A 31 3.199 -4.228 9.054 1.00 0.00 C ATOM 401 CG TYR A 31 3.214 -5.523 9.841 1.00 0.00 C ATOM 402 CD1 TYR A 31 2.039 -6.102 10.276 1.00 0.00 C ATOM 403 CD2 TYR A 31 4.407 -6.178 10.120 1.00 0.00 C ATOM 404 CE1 TYR A 31 2.041 -7.295 10.963 1.00 0.00 C ATOM 405 CE2 TYR A 31 4.420 -7.369 10.816 1.00 0.00 C ATOM 406 CZ TYR A 31 3.230 -7.922 11.230 1.00 0.00 C ATOM 407 OH TYR A 31 3.227 -9.131 11.894 1.00 0.00 O ATOM 0 H TYR A 31 4.822 -5.236 7.286 1.00 0.00 H new ATOM 0 HA TYR A 31 1.909 -4.828 7.442 1.00 0.00 H new ATOM 0 HB2 TYR A 31 4.161 -3.730 9.171 1.00 0.00 H new ATOM 0 HB3 TYR A 31 2.443 -3.565 9.475 1.00 0.00 H new ATOM 0 HD1 TYR A 31 1.099 -5.609 10.073 1.00 0.00 H new ATOM 0 HD2 TYR A 31 5.340 -5.748 9.786 1.00 0.00 H new ATOM 0 HE1 TYR A 31 1.110 -7.735 11.290 1.00 0.00 H new ATOM 0 HE2 TYR A 31 5.355 -7.863 11.034 1.00 0.00 H new ATOM 0 HH TYR A 31 4.149 -9.445 12.005 1.00 0.00 H new ATOM 417 N TYR A 32 4.086 -2.779 6.191 1.00 0.00 N ATOM 418 CA TYR A 32 4.165 -1.546 5.446 1.00 0.00 C ATOM 419 C TYR A 32 4.064 -1.781 3.941 1.00 0.00 C ATOM 420 O TYR A 32 4.979 -2.339 3.319 1.00 0.00 O ATOM 421 CB TYR A 32 5.435 -0.738 5.768 1.00 0.00 C ATOM 422 CG TYR A 32 5.398 0.649 5.152 1.00 0.00 C ATOM 423 CD1 TYR A 32 6.160 0.961 4.039 1.00 0.00 C ATOM 424 CD2 TYR A 32 4.563 1.631 5.668 1.00 0.00 C ATOM 425 CE1 TYR A 32 6.090 2.211 3.454 1.00 0.00 C ATOM 426 CE2 TYR A 32 4.490 2.885 5.096 1.00 0.00 C ATOM 427 CZ TYR A 32 5.254 3.171 3.990 1.00 0.00 C ATOM 428 OH TYR A 32 5.172 4.414 3.403 1.00 0.00 O ATOM 0 H TYR A 32 4.933 -3.347 6.191 1.00 0.00 H new ATOM 0 HA TYR A 32 3.306 -0.956 5.764 1.00 0.00 H new ATOM 0 HB2 TYR A 32 5.545 -0.652 6.849 1.00 0.00 H new ATOM 0 HB3 TYR A 32 6.309 -1.275 5.400 1.00 0.00 H new ATOM 0 HD1 TYR A 32 6.820 0.215 3.621 1.00 0.00 H new ATOM 0 HD2 TYR A 32 3.958 1.409 6.535 1.00 0.00 H new ATOM 0 HE1 TYR A 32 6.686 2.436 2.582 1.00 0.00 H new ATOM 0 HE2 TYR A 32 3.837 3.636 5.515 1.00 0.00 H new ATOM 0 HH TYR A 32 4.538 4.970 3.902 1.00 0.00 H new ATOM 438 N SER A 33 3.010 -1.301 3.368 1.00 0.00 N ATOM 439 CA SER A 33 2.814 -1.339 1.949 1.00 0.00 C ATOM 440 C SER A 33 2.714 0.103 1.486 1.00 0.00 C ATOM 441 O SER A 33 2.074 0.912 2.162 1.00 0.00 O ATOM 442 CB SER A 33 1.535 -2.110 1.630 1.00 0.00 C ATOM 443 OG SER A 33 1.580 -3.416 2.177 1.00 0.00 O ATOM 0 H SER A 33 2.244 -0.862 3.879 1.00 0.00 H new ATOM 0 HA SER A 33 3.635 -1.844 1.439 1.00 0.00 H new ATOM 0 HB2 SER A 33 0.674 -1.574 2.029 1.00 0.00 H new ATOM 0 HB3 SER A 33 1.401 -2.169 0.550 1.00 0.00 H new ATOM 0 HG SER A 33 2.485 -3.602 2.505 1.00 0.00 H new ATOM 449 N GLN A 34 3.339 0.432 0.387 1.00 0.00 N ATOM 450 CA GLN A 34 3.399 1.804 -0.066 1.00 0.00 C ATOM 451 C GLN A 34 2.958 1.915 -1.520 1.00 0.00 C ATOM 452 O GLN A 34 3.265 1.043 -2.332 1.00 0.00 O ATOM 453 CB GLN A 34 4.830 2.322 0.108 1.00 0.00 C ATOM 454 CG GLN A 34 5.032 3.775 -0.262 1.00 0.00 C ATOM 455 CD GLN A 34 6.447 4.257 -0.006 1.00 0.00 C ATOM 456 OE1 GLN A 34 7.309 4.177 -0.863 1.00 0.00 O ATOM 457 NE2 GLN A 34 6.697 4.746 1.168 1.00 0.00 N ATOM 0 H GLN A 34 3.819 -0.234 -0.218 1.00 0.00 H new ATOM 0 HA GLN A 34 2.718 2.411 0.530 1.00 0.00 H new ATOM 0 HB2 GLN A 34 5.127 2.182 1.147 1.00 0.00 H new ATOM 0 HB3 GLN A 34 5.498 1.711 -0.499 1.00 0.00 H new ATOM 0 HG2 GLN A 34 4.791 3.913 -1.316 1.00 0.00 H new ATOM 0 HG3 GLN A 34 4.335 4.390 0.307 1.00 0.00 H new ATOM 0 HE21 GLN A 34 5.955 4.801 1.866 1.00 0.00 H new ATOM 0 HE22 GLN A 34 7.635 5.076 1.394 1.00 0.00 H new ATOM 466 N CYS A 35 2.212 2.955 -1.827 1.00 0.00 N ATOM 467 CA CYS A 35 1.782 3.211 -3.187 1.00 0.00 C ATOM 468 C CYS A 35 2.909 3.808 -3.999 1.00 0.00 C ATOM 469 O CYS A 35 3.272 4.984 -3.822 1.00 0.00 O ATOM 470 CB CYS A 35 0.576 4.141 -3.227 1.00 0.00 C ATOM 471 SG CYS A 35 -0.893 3.485 -2.409 1.00 0.00 S ATOM 0 H CYS A 35 1.888 3.643 -1.147 1.00 0.00 H new ATOM 0 HA CYS A 35 1.493 2.254 -3.620 1.00 0.00 H new ATOM 0 HB2 CYS A 35 0.846 5.088 -2.759 1.00 0.00 H new ATOM 0 HB3 CYS A 35 0.333 4.357 -4.267 1.00 0.00 H new ATOM 476 N LEU A 36 3.469 3.011 -4.848 1.00 0.00 N ATOM 477 CA LEU A 36 4.531 3.419 -5.717 1.00 0.00 C ATOM 478 C LEU A 36 4.145 3.107 -7.137 1.00 0.00 C ATOM 479 O LEU A 36 3.912 4.040 -7.898 1.00 0.00 O ATOM 480 CB LEU A 36 5.855 2.756 -5.341 1.00 0.00 C ATOM 481 CG LEU A 36 6.469 3.165 -4.003 1.00 0.00 C ATOM 482 CD1 LEU A 36 7.699 2.322 -3.708 1.00 0.00 C ATOM 483 CD2 LEU A 36 6.840 4.645 -4.021 1.00 0.00 C ATOM 484 OXT LEU A 36 3.968 1.910 -7.469 1.00 0.00 O ATOM 0 H LEU A 36 3.197 2.035 -4.962 1.00 0.00 H new ATOM 0 HA LEU A 36 4.684 4.493 -5.612 1.00 0.00 H new ATOM 0 HB2 LEU A 36 5.705 1.676 -5.331 1.00 0.00 H new ATOM 0 HB3 LEU A 36 6.579 2.970 -6.128 1.00 0.00 H new ATOM 0 HG LEU A 36 5.732 2.998 -3.217 1.00 0.00 H new ATOM 0 HD11 LEU A 36 8.126 2.624 -2.752 1.00 0.00 H new ATOM 0 HD12 LEU A 36 7.417 1.270 -3.663 1.00 0.00 H new ATOM 0 HD13 LEU A 36 8.437 2.467 -4.497 1.00 0.00 H new ATOM 0 HD21 LEU A 36 7.276 4.922 -3.061 1.00 0.00 H new ATOM 0 HD22 LEU A 36 7.563 4.829 -4.815 1.00 0.00 H new ATOM 0 HD23 LEU A 36 5.946 5.242 -4.199 1.00 0.00 H new