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 150:sc= -0.418 USER MOD Set 1.2: A 34 GLN : amide:sc= -0.416 K(o=-0.83,f=-2.7!) USER MOD Set 2.1: A 4 HIS : no HD1:sc= -11.3! C(o=-12!,f=-9.6!) USER MOD Set 2.2: A 5 TYR OH : rot 180:sc= -0.216 USER MOD Set 3.1: A 2 GLN : amide:sc= 0.24 K(o=0.56,f=-1.2!) USER MOD Set 3.2: A 13 TYR OH : rot 149:sc= 0.324 USER MOD Single : A 3 SER OG : rot 180:sc= 0.0031 USER MOD Single : A 7 GLN : amide:sc= 0.852 K(o=0.85,f=-1.1!) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 54:sc= 1.11 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= -0.336 K(o=-0.34,f=-2.6!) USER MOD Single : A 29 ASN : amide:sc= -3.07 K(o=-3.1,f=-4.4!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= -0.42 USER MOD ----------------------------------------------------------------- ATOM 17 N GLN A 2 -6.591 4.358 0.421 1.00 0.00 N ATOM 18 CA GLN A 2 -5.963 3.938 -0.864 1.00 0.00 C ATOM 19 C GLN A 2 -6.965 3.075 -1.637 1.00 0.00 C ATOM 20 O GLN A 2 -8.120 3.008 -1.266 1.00 0.00 O ATOM 21 CB GLN A 2 -4.691 3.136 -0.567 1.00 0.00 C ATOM 22 CG GLN A 2 -3.645 3.429 -1.648 1.00 0.00 C ATOM 23 CD GLN A 2 -2.908 4.730 -1.308 1.00 0.00 C ATOM 24 OE1 GLN A 2 -2.732 5.076 -0.157 1.00 0.00 O ATOM 25 NE2 GLN A 2 -2.461 5.476 -2.280 1.00 0.00 N ATOM 0 HA GLN A 2 -5.697 4.810 -1.461 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -4.300 3.402 0.415 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -4.917 2.070 -0.542 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -2.936 2.604 -1.716 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -4.127 3.516 -2.622 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -2.605 5.192 -3.249 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -1.967 6.344 -2.071 1.00 0.00 H new ATOM 34 N SER A 3 -6.514 2.439 -2.686 1.00 0.00 N ATOM 35 CA SER A 3 -7.441 1.591 -3.483 1.00 0.00 C ATOM 36 C SER A 3 -6.864 0.190 -3.694 1.00 0.00 C ATOM 37 O SER A 3 -5.784 -0.119 -3.229 1.00 0.00 O ATOM 38 CB SER A 3 -7.623 2.248 -4.840 1.00 0.00 C ATOM 39 OG SER A 3 -6.561 3.186 -4.917 1.00 0.00 O ATOM 0 H SER A 3 -5.551 2.471 -3.022 1.00 0.00 H new ATOM 0 HA SER A 3 -8.387 1.498 -2.950 1.00 0.00 H new ATOM 0 HB2 SER A 3 -7.568 1.517 -5.647 1.00 0.00 H new ATOM 0 HB3 SER A 3 -8.594 2.738 -4.919 1.00 0.00 H new ATOM 0 HG SER A 3 -6.604 3.659 -5.774 1.00 0.00 H new ATOM 45 N HIS A 4 -7.606 -0.629 -4.396 1.00 0.00 N ATOM 46 CA HIS A 4 -7.122 -2.008 -4.666 1.00 0.00 C ATOM 47 C HIS A 4 -5.905 -1.899 -5.602 1.00 0.00 C ATOM 48 O HIS A 4 -5.926 -1.129 -6.537 1.00 0.00 O ATOM 49 CB HIS A 4 -8.262 -2.800 -5.338 1.00 0.00 C ATOM 50 CG HIS A 4 -7.914 -4.295 -5.434 1.00 0.00 C ATOM 51 ND1 HIS A 4 -8.630 -5.156 -6.002 1.00 0.00 N ATOM 52 CD2 HIS A 4 -6.851 -5.003 -4.906 1.00 0.00 C ATOM 53 CE1 HIS A 4 -8.136 -6.323 -5.886 1.00 0.00 C ATOM 54 NE2 HIS A 4 -6.997 -6.320 -5.202 1.00 0.00 N ATOM 0 H HIS A 4 -8.519 -0.401 -4.789 1.00 0.00 H new ATOM 0 HA HIS A 4 -6.831 -2.523 -3.751 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -9.182 -2.673 -4.768 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -8.447 -2.402 -6.335 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -6.033 -4.576 -4.346 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -8.590 -7.213 -6.296 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -6.390 -7.104 -4.962 1.00 0.00 H new ATOM 62 N TYR A 5 -4.877 -2.651 -5.315 1.00 0.00 N ATOM 63 CA TYR A 5 -3.626 -2.575 -6.147 1.00 0.00 C ATOM 64 C TYR A 5 -2.994 -1.191 -5.972 1.00 0.00 C ATOM 65 O TYR A 5 -2.211 -0.752 -6.790 1.00 0.00 O ATOM 66 CB TYR A 5 -3.927 -2.815 -7.636 1.00 0.00 C ATOM 67 CG TYR A 5 -4.761 -4.080 -7.799 1.00 0.00 C ATOM 68 CD1 TYR A 5 -4.158 -5.314 -7.742 1.00 0.00 C ATOM 69 CD2 TYR A 5 -6.121 -4.006 -8.008 1.00 0.00 C ATOM 70 CE1 TYR A 5 -4.901 -6.466 -7.888 1.00 0.00 C ATOM 71 CE2 TYR A 5 -6.868 -5.155 -8.157 1.00 0.00 C ATOM 72 CZ TYR A 5 -6.264 -6.396 -8.099 1.00 0.00 C ATOM 73 OH TYR A 5 -7.009 -7.547 -8.246 1.00 0.00 O ATOM 0 H TYR A 5 -4.843 -3.316 -4.543 1.00 0.00 H new ATOM 0 HA TYR A 5 -2.940 -3.353 -5.811 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -4.462 -1.960 -8.050 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -2.995 -2.909 -8.194 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -3.092 -5.382 -7.581 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -6.605 -3.042 -8.055 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -4.414 -7.429 -7.837 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -7.933 -5.084 -8.320 1.00 0.00 H new ATOM 0 HH TYR A 5 -7.950 -7.312 -8.386 1.00 0.00 H new ATOM 83 N GLY A 6 -3.356 -0.538 -4.896 1.00 0.00 N ATOM 84 CA GLY A 6 -2.800 0.813 -4.627 1.00 0.00 C ATOM 85 C GLY A 6 -1.614 0.735 -3.653 1.00 0.00 C ATOM 86 O GLY A 6 -1.566 -0.124 -2.795 1.00 0.00 O ATOM 0 H GLY A 6 -4.012 -0.886 -4.196 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -2.478 1.271 -5.562 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -3.577 1.454 -4.210 1.00 0.00 H new ATOM 90 N GLN A 7 -0.686 1.638 -3.806 1.00 0.00 N ATOM 91 CA GLN A 7 0.504 1.630 -2.905 1.00 0.00 C ATOM 92 C GLN A 7 0.159 2.193 -1.526 1.00 0.00 C ATOM 93 O GLN A 7 -0.172 3.353 -1.395 1.00 0.00 O ATOM 94 CB GLN A 7 1.596 2.484 -3.517 1.00 0.00 C ATOM 95 CG GLN A 7 2.885 2.200 -2.762 1.00 0.00 C ATOM 96 CD GLN A 7 4.009 3.053 -3.323 1.00 0.00 C ATOM 97 OE1 GLN A 7 3.849 3.766 -4.293 1.00 0.00 O ATOM 98 NE2 GLN A 7 5.160 3.003 -2.737 1.00 0.00 N ATOM 0 H GLN A 7 -0.698 2.376 -4.510 1.00 0.00 H new ATOM 0 HA GLN A 7 0.837 0.599 -2.789 1.00 0.00 H new ATOM 0 HB2 GLN A 7 1.714 2.252 -4.576 1.00 0.00 H new ATOM 0 HB3 GLN A 7 1.338 3.541 -3.449 1.00 0.00 H new ATOM 0 HG2 GLN A 7 2.750 2.412 -1.701 1.00 0.00 H new ATOM 0 HG3 GLN A 7 3.141 1.144 -2.846 1.00 0.00 H new ATOM 0 HE21 GLN A 7 5.292 2.403 -1.922 1.00 0.00 H new ATOM 0 HE22 GLN A 7 5.936 3.563 -3.089 1.00 0.00 H new ATOM 107 N CYS A 8 0.242 1.359 -0.522 1.00 0.00 N ATOM 108 CA CYS A 8 -0.055 1.829 0.838 1.00 0.00 C ATOM 109 C CYS A 8 1.229 2.223 1.555 1.00 0.00 C ATOM 110 O CYS A 8 1.192 2.936 2.535 1.00 0.00 O ATOM 111 CB CYS A 8 -0.710 0.696 1.608 1.00 0.00 C ATOM 112 SG CYS A 8 0.067 -0.936 1.526 1.00 0.00 S ATOM 0 H CYS A 8 0.503 0.376 -0.598 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.714 2.695 0.782 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.763 0.990 2.656 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.736 0.597 1.252 1.00 0.00 H new ATOM 117 N GLY A 9 2.347 1.748 1.066 1.00 0.00 N ATOM 118 CA GLY A 9 3.616 2.105 1.743 1.00 0.00 C ATOM 119 C GLY A 9 4.844 1.859 0.862 1.00 0.00 C ATOM 120 O GLY A 9 4.726 1.584 -0.318 1.00 0.00 O ATOM 0 H GLY A 9 2.430 1.144 0.248 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.586 3.155 2.032 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.710 1.524 2.661 1.00 0.00 H new ATOM 124 N GLY A 10 6.000 1.967 1.476 1.00 0.00 N ATOM 125 CA GLY A 10 7.267 1.764 0.731 1.00 0.00 C ATOM 126 C GLY A 10 8.146 3.014 0.823 1.00 0.00 C ATOM 127 O GLY A 10 7.671 4.118 0.651 1.00 0.00 O ATOM 0 H GLY A 10 6.112 2.188 2.465 1.00 0.00 H new ATOM 0 HA2 GLY A 10 7.801 0.905 1.137 1.00 0.00 H new ATOM 0 HA3 GLY A 10 7.050 1.540 -0.314 1.00 0.00 H new ATOM 131 N ILE A 11 9.409 2.815 1.093 1.00 0.00 N ATOM 132 CA ILE A 11 10.321 3.989 1.208 1.00 0.00 C ATOM 133 C ILE A 11 10.060 4.987 0.081 1.00 0.00 C ATOM 134 O ILE A 11 9.785 4.612 -1.039 1.00 0.00 O ATOM 135 CB ILE A 11 11.774 3.515 1.143 1.00 0.00 C ATOM 136 CG1 ILE A 11 12.144 2.895 2.501 1.00 0.00 C ATOM 137 CG2 ILE A 11 12.684 4.725 0.849 1.00 0.00 C ATOM 138 CD1 ILE A 11 13.569 2.348 2.451 1.00 0.00 C ATOM 0 H ILE A 11 9.844 1.904 1.237 1.00 0.00 H new ATOM 0 HA ILE A 11 10.135 4.483 2.162 1.00 0.00 H new ATOM 0 HB ILE A 11 11.902 2.773 0.355 1.00 0.00 H new ATOM 0 HG12 ILE A 11 12.060 3.645 3.288 1.00 0.00 H new ATOM 0 HG13 ILE A 11 11.446 2.095 2.748 1.00 0.00 H new ATOM 0 HG21 ILE A 11 13.722 4.396 0.801 1.00 0.00 H new ATOM 0 HG22 ILE A 11 12.400 5.171 -0.104 1.00 0.00 H new ATOM 0 HG23 ILE A 11 12.574 5.464 1.642 1.00 0.00 H new ATOM 0 HD11 ILE A 11 13.825 1.910 3.416 1.00 0.00 H new ATOM 0 HD12 ILE A 11 13.639 1.584 1.676 1.00 0.00 H new ATOM 0 HD13 ILE A 11 14.262 3.158 2.225 1.00 0.00 H new ATOM 150 N GLY A 12 10.158 6.238 0.414 1.00 0.00 N ATOM 151 CA GLY A 12 9.927 7.292 -0.608 1.00 0.00 C ATOM 152 C GLY A 12 8.447 7.728 -0.662 1.00 0.00 C ATOM 153 O GLY A 12 8.129 8.773 -1.192 1.00 0.00 O ATOM 0 H GLY A 12 10.388 6.578 1.348 1.00 0.00 H new ATOM 0 HA2 GLY A 12 10.552 8.157 -0.385 1.00 0.00 H new ATOM 0 HA3 GLY A 12 10.232 6.922 -1.587 1.00 0.00 H new ATOM 157 N TYR A 13 7.578 6.919 -0.113 1.00 0.00 N ATOM 158 CA TYR A 13 6.122 7.276 -0.141 1.00 0.00 C ATOM 159 C TYR A 13 5.781 8.244 0.998 1.00 0.00 C ATOM 160 O TYR A 13 6.507 8.344 1.969 1.00 0.00 O ATOM 161 CB TYR A 13 5.302 5.983 0.009 1.00 0.00 C ATOM 162 CG TYR A 13 3.804 6.238 -0.279 1.00 0.00 C ATOM 163 CD1 TYR A 13 3.381 6.769 -1.491 1.00 0.00 C ATOM 164 CD2 TYR A 13 2.848 5.932 0.676 1.00 0.00 C ATOM 165 CE1 TYR A 13 2.037 6.982 -1.731 1.00 0.00 C ATOM 166 CE2 TYR A 13 1.514 6.143 0.428 1.00 0.00 C ATOM 167 CZ TYR A 13 1.095 6.669 -0.770 1.00 0.00 C ATOM 168 OH TYR A 13 -0.252 6.865 -1.010 1.00 0.00 O ATOM 0 H TYR A 13 7.806 6.038 0.348 1.00 0.00 H new ATOM 0 HA TYR A 13 5.885 7.767 -1.085 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.683 5.225 -0.675 1.00 0.00 H new ATOM 0 HB3 TYR A 13 5.420 5.589 1.018 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.107 7.017 -2.251 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.156 5.523 1.627 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.721 7.396 -2.677 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.785 5.892 1.184 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.772 6.194 -0.521 1.00 0.00 H new ATOM 178 N SER A 14 4.681 8.941 0.852 1.00 0.00 N ATOM 179 CA SER A 14 4.283 9.915 1.910 1.00 0.00 C ATOM 180 C SER A 14 2.759 9.955 2.073 1.00 0.00 C ATOM 181 O SER A 14 2.239 10.733 2.848 1.00 0.00 O ATOM 182 CB SER A 14 4.770 11.306 1.496 1.00 0.00 C ATOM 183 OG SER A 14 4.221 11.494 0.198 1.00 0.00 O ATOM 0 H SER A 14 4.049 8.878 0.054 1.00 0.00 H new ATOM 0 HA SER A 14 4.727 9.609 2.857 1.00 0.00 H new ATOM 0 HB2 SER A 14 4.424 12.072 2.190 1.00 0.00 H new ATOM 0 HB3 SER A 14 5.859 11.359 1.480 1.00 0.00 H new ATOM 0 HG SER A 14 4.486 12.373 -0.145 1.00 0.00 H new ATOM 189 N GLY A 15 2.073 9.115 1.348 1.00 0.00 N ATOM 190 CA GLY A 15 0.591 9.110 1.442 1.00 0.00 C ATOM 191 C GLY A 15 0.095 8.142 2.531 1.00 0.00 C ATOM 192 O GLY A 15 0.868 7.409 3.115 1.00 0.00 O ATOM 0 H GLY A 15 2.473 8.437 0.699 1.00 0.00 H new ATOM 0 HA2 GLY A 15 0.236 10.117 1.661 1.00 0.00 H new ATOM 0 HA3 GLY A 15 0.166 8.825 0.480 1.00 0.00 H new ATOM 196 N PRO A 16 -1.205 8.171 2.782 1.00 0.00 N ATOM 197 CA PRO A 16 -1.812 7.291 3.777 1.00 0.00 C ATOM 198 C PRO A 16 -1.546 5.834 3.423 1.00 0.00 C ATOM 199 O PRO A 16 -1.173 5.534 2.313 1.00 0.00 O ATOM 200 CB PRO A 16 -3.320 7.581 3.712 1.00 0.00 C ATOM 201 CG PRO A 16 -3.529 8.696 2.649 1.00 0.00 C ATOM 202 CD PRO A 16 -2.142 9.069 2.091 1.00 0.00 C ATOM 0 HA PRO A 16 -1.405 7.464 4.773 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -3.873 6.682 3.440 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -3.692 7.902 4.685 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -4.182 8.346 1.850 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -4.009 9.566 3.096 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -2.100 8.930 1.011 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -1.905 10.115 2.287 1.00 0.00 H new ATOM 210 N THR A 17 -1.764 4.963 4.365 1.00 0.00 N ATOM 211 CA THR A 17 -1.494 3.515 4.106 1.00 0.00 C ATOM 212 C THR A 17 -2.705 2.656 4.465 1.00 0.00 C ATOM 213 O THR A 17 -2.603 1.450 4.575 1.00 0.00 O ATOM 214 CB THR A 17 -0.285 3.098 4.945 1.00 0.00 C ATOM 215 OG1 THR A 17 -0.752 3.098 6.289 1.00 0.00 O ATOM 216 CG2 THR A 17 0.814 4.166 4.892 1.00 0.00 C ATOM 0 H THR A 17 -2.114 5.183 5.297 1.00 0.00 H new ATOM 0 HA THR A 17 -1.291 3.367 3.045 1.00 0.00 H new ATOM 0 HB THR A 17 0.110 2.146 4.590 1.00 0.00 H new ATOM 0 HG1 THR A 17 -0.023 2.836 6.889 1.00 0.00 H new ATOM 0 HG21 THR A 17 1.662 3.845 5.497 1.00 0.00 H new ATOM 0 HG22 THR A 17 1.136 4.306 3.860 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.426 5.107 5.282 1.00 0.00 H new ATOM 224 N VAL A 18 -3.828 3.294 4.641 1.00 0.00 N ATOM 225 CA VAL A 18 -5.060 2.527 4.957 1.00 0.00 C ATOM 226 C VAL A 18 -5.674 2.021 3.644 1.00 0.00 C ATOM 227 O VAL A 18 -6.110 2.801 2.818 1.00 0.00 O ATOM 228 CB VAL A 18 -6.046 3.452 5.688 1.00 0.00 C ATOM 229 CG1 VAL A 18 -7.274 2.655 6.150 1.00 0.00 C ATOM 230 CG2 VAL A 18 -5.350 4.042 6.919 1.00 0.00 C ATOM 0 H VAL A 18 -3.944 4.306 4.580 1.00 0.00 H new ATOM 0 HA VAL A 18 -4.831 1.675 5.597 1.00 0.00 H new ATOM 0 HB VAL A 18 -6.365 4.245 5.011 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -7.966 3.320 6.667 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -7.770 2.217 5.284 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -6.959 1.862 6.828 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -6.040 4.701 7.446 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -5.039 3.235 7.583 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.475 4.610 6.605 1.00 0.00 H new ATOM 240 N CYS A 19 -5.692 0.725 3.479 1.00 0.00 N ATOM 241 CA CYS A 19 -6.244 0.155 2.212 1.00 0.00 C ATOM 242 C CYS A 19 -7.773 0.177 2.212 1.00 0.00 C ATOM 243 O CYS A 19 -8.403 0.036 3.243 1.00 0.00 O ATOM 244 CB CYS A 19 -5.771 -1.277 2.069 1.00 0.00 C ATOM 245 SG CYS A 19 -4.033 -1.562 1.630 1.00 0.00 S ATOM 0 H CYS A 19 -5.353 0.042 4.157 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.892 0.763 1.379 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -5.965 -1.788 3.012 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -6.390 -1.759 1.312 1.00 0.00 H new ATOM 250 N ALA A 20 -8.336 0.350 1.047 1.00 0.00 N ATOM 251 CA ALA A 20 -9.818 0.377 0.940 1.00 0.00 C ATOM 252 C ALA A 20 -10.418 -0.895 1.540 1.00 0.00 C ATOM 253 O ALA A 20 -9.710 -1.830 1.860 1.00 0.00 O ATOM 254 CB ALA A 20 -10.205 0.459 -0.540 1.00 0.00 C ATOM 0 H ALA A 20 -7.833 0.473 0.168 1.00 0.00 H new ATOM 0 HA ALA A 20 -10.200 1.241 1.484 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -11.291 0.479 -0.632 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -9.787 1.367 -0.976 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -9.813 -0.411 -1.067 1.00 0.00 H new ATOM 260 N SER A 21 -11.712 -0.902 1.682 1.00 0.00 N ATOM 261 CA SER A 21 -12.379 -2.101 2.251 1.00 0.00 C ATOM 262 C SER A 21 -12.118 -3.331 1.374 1.00 0.00 C ATOM 263 O SER A 21 -11.979 -3.220 0.171 1.00 0.00 O ATOM 264 CB SER A 21 -13.881 -1.833 2.301 1.00 0.00 C ATOM 265 OG SER A 21 -13.999 -0.682 3.124 1.00 0.00 O ATOM 0 H SER A 21 -12.333 -0.133 1.430 1.00 0.00 H new ATOM 0 HA SER A 21 -11.985 -2.296 3.248 1.00 0.00 H new ATOM 0 HB2 SER A 21 -14.288 -1.655 1.306 1.00 0.00 H new ATOM 0 HB3 SER A 21 -14.424 -2.680 2.720 1.00 0.00 H new ATOM 0 HG SER A 21 -14.944 -0.436 3.209 1.00 0.00 H new ATOM 271 N GLY A 22 -12.054 -4.478 1.997 1.00 0.00 N ATOM 272 CA GLY A 22 -11.811 -5.717 1.220 1.00 0.00 C ATOM 273 C GLY A 22 -10.319 -5.896 0.904 1.00 0.00 C ATOM 274 O GLY A 22 -9.908 -6.943 0.447 1.00 0.00 O ATOM 0 H GLY A 22 -12.159 -4.605 3.004 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -12.171 -6.578 1.783 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -12.380 -5.683 0.291 1.00 0.00 H new ATOM 278 N THR A 23 -9.549 -4.864 1.152 1.00 0.00 N ATOM 279 CA THR A 23 -8.086 -4.949 0.873 1.00 0.00 C ATOM 280 C THR A 23 -7.261 -4.631 2.117 1.00 0.00 C ATOM 281 O THR A 23 -7.760 -4.099 3.089 1.00 0.00 O ATOM 282 CB THR A 23 -7.740 -3.944 -0.219 1.00 0.00 C ATOM 283 OG1 THR A 23 -8.704 -2.904 -0.082 1.00 0.00 O ATOM 284 CG2 THR A 23 -7.977 -4.539 -1.589 1.00 0.00 C ATOM 0 H THR A 23 -9.870 -3.974 1.533 1.00 0.00 H new ATOM 0 HA THR A 23 -7.852 -5.966 0.559 1.00 0.00 H new ATOM 0 HB THR A 23 -6.701 -3.628 -0.128 1.00 0.00 H new ATOM 0 HG1 THR A 23 -8.695 -2.569 0.839 1.00 0.00 H new ATOM 0 HG21 THR A 23 -7.724 -3.805 -2.353 1.00 0.00 H new ATOM 0 HG22 THR A 23 -7.353 -5.424 -1.714 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.026 -4.818 -1.688 1.00 0.00 H new ATOM 292 N THR A 24 -6.008 -4.966 2.045 1.00 0.00 N ATOM 293 CA THR A 24 -5.096 -4.704 3.195 1.00 0.00 C ATOM 294 C THR A 24 -3.717 -4.307 2.675 1.00 0.00 C ATOM 295 O THR A 24 -3.423 -4.491 1.514 1.00 0.00 O ATOM 296 CB THR A 24 -4.970 -5.973 4.038 1.00 0.00 C ATOM 297 OG1 THR A 24 -5.337 -7.033 3.163 1.00 0.00 O ATOM 298 CG2 THR A 24 -5.999 -5.998 5.164 1.00 0.00 C ATOM 0 H THR A 24 -5.571 -5.412 1.238 1.00 0.00 H new ATOM 0 HA THR A 24 -5.502 -3.895 3.803 1.00 0.00 H new ATOM 0 HB THR A 24 -3.968 -6.041 4.461 1.00 0.00 H new ATOM 0 HG1 THR A 24 -5.277 -7.887 3.640 1.00 0.00 H new ATOM 0 HG21 THR A 24 -5.882 -6.914 5.744 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.849 -5.136 5.813 1.00 0.00 H new ATOM 0 HG23 THR A 24 -7.003 -5.963 4.740 1.00 0.00 H new ATOM 306 N CYS A 25 -2.897 -3.777 3.535 1.00 0.00 N ATOM 307 CA CYS A 25 -1.542 -3.361 3.071 1.00 0.00 C ATOM 308 C CYS A 25 -0.591 -4.555 3.039 1.00 0.00 C ATOM 309 O CYS A 25 -0.450 -5.267 4.014 1.00 0.00 O ATOM 310 CB CYS A 25 -0.988 -2.295 4.018 1.00 0.00 C ATOM 311 SG CYS A 25 0.472 -1.380 3.458 1.00 0.00 S ATOM 0 H CYS A 25 -3.098 -3.615 4.522 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.627 -2.957 2.062 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.782 -1.576 4.221 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.744 -2.776 4.965 1.00 0.00 H new ATOM 316 N GLN A 26 0.048 -4.736 1.910 1.00 0.00 N ATOM 317 CA GLN A 26 1.007 -5.872 1.764 1.00 0.00 C ATOM 318 C GLN A 26 2.405 -5.341 1.425 1.00 0.00 C ATOM 319 O GLN A 26 2.617 -4.755 0.378 1.00 0.00 O ATOM 320 CB GLN A 26 0.519 -6.782 0.638 1.00 0.00 C ATOM 321 CG GLN A 26 -0.862 -7.345 1.024 1.00 0.00 C ATOM 322 CD GLN A 26 -0.794 -8.869 1.255 1.00 0.00 C ATOM 323 OE1 GLN A 26 0.165 -9.533 0.913 1.00 0.00 O ATOM 324 NE2 GLN A 26 -1.806 -9.459 1.832 1.00 0.00 N ATOM 0 H GLN A 26 -0.053 -4.146 1.084 1.00 0.00 H new ATOM 0 HA GLN A 26 1.061 -6.428 2.700 1.00 0.00 H new ATOM 0 HB2 GLN A 26 0.453 -6.225 -0.297 1.00 0.00 H new ATOM 0 HB3 GLN A 26 1.227 -7.595 0.475 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -1.220 -6.852 1.928 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -1.582 -7.125 0.235 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -2.616 -8.913 2.124 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -1.786 -10.466 1.991 1.00 0.00 H new ATOM 333 N VAL A 27 3.329 -5.560 2.325 1.00 0.00 N ATOM 334 CA VAL A 27 4.721 -5.077 2.093 1.00 0.00 C ATOM 335 C VAL A 27 5.401 -5.900 0.994 1.00 0.00 C ATOM 336 O VAL A 27 5.522 -7.105 1.109 1.00 0.00 O ATOM 337 CB VAL A 27 5.508 -5.230 3.400 1.00 0.00 C ATOM 338 CG1 VAL A 27 6.989 -4.940 3.147 1.00 0.00 C ATOM 339 CG2 VAL A 27 4.970 -4.236 4.430 1.00 0.00 C ATOM 0 H VAL A 27 3.180 -6.051 3.207 1.00 0.00 H new ATOM 0 HA VAL A 27 4.695 -4.034 1.777 1.00 0.00 H new ATOM 0 HB VAL A 27 5.397 -6.248 3.773 1.00 0.00 H new ATOM 0 HG11 VAL A 27 7.545 -5.050 4.078 1.00 0.00 H new ATOM 0 HG12 VAL A 27 7.376 -5.642 2.408 1.00 0.00 H new ATOM 0 HG13 VAL A 27 7.102 -3.922 2.775 1.00 0.00 H new ATOM 0 HG21 VAL A 27 5.526 -4.341 5.362 1.00 0.00 H new ATOM 0 HG22 VAL A 27 5.085 -3.221 4.051 1.00 0.00 H new ATOM 0 HG23 VAL A 27 3.915 -4.437 4.613 1.00 0.00 H new ATOM 349 N LEU A 28 5.832 -5.239 -0.055 1.00 0.00 N ATOM 350 CA LEU A 28 6.509 -5.993 -1.150 1.00 0.00 C ATOM 351 C LEU A 28 8.003 -6.045 -0.879 1.00 0.00 C ATOM 352 O LEU A 28 8.599 -7.102 -0.786 1.00 0.00 O ATOM 353 CB LEU A 28 6.325 -5.274 -2.496 1.00 0.00 C ATOM 354 CG LEU A 28 6.489 -6.329 -3.623 1.00 0.00 C ATOM 355 CD1 LEU A 28 5.219 -7.173 -3.729 1.00 0.00 C ATOM 356 CD2 LEU A 28 6.720 -5.662 -4.975 1.00 0.00 C ATOM 0 H LEU A 28 5.746 -4.233 -0.196 1.00 0.00 H new ATOM 0 HA LEU A 28 6.073 -6.991 -1.189 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.341 -4.808 -2.549 1.00 0.00 H new ATOM 0 HB3 LEU A 28 7.061 -4.478 -2.608 1.00 0.00 H new ATOM 0 HG LEU A 28 7.350 -6.948 -3.371 1.00 0.00 H new ATOM 0 HD11 LEU A 28 5.338 -7.912 -4.521 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.040 -7.682 -2.782 1.00 0.00 H new ATOM 0 HD13 LEU A 28 4.371 -6.528 -3.960 1.00 0.00 H new ATOM 0 HD21 LEU A 28 6.831 -6.427 -5.744 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.869 -5.025 -5.217 1.00 0.00 H new ATOM 0 HD23 LEU A 28 7.625 -5.057 -4.932 1.00 0.00 H new ATOM 368 N ASN A 29 8.567 -4.884 -0.755 1.00 0.00 N ATOM 369 CA ASN A 29 10.019 -4.780 -0.528 1.00 0.00 C ATOM 370 C ASN A 29 10.307 -3.394 0.137 1.00 0.00 C ATOM 371 O ASN A 29 9.389 -2.619 0.322 1.00 0.00 O ATOM 372 CB ASN A 29 10.682 -4.950 -1.906 1.00 0.00 C ATOM 373 CG ASN A 29 10.517 -3.674 -2.727 1.00 0.00 C ATOM 374 OD1 ASN A 29 11.388 -2.833 -2.761 1.00 0.00 O ATOM 375 ND2 ASN A 29 9.405 -3.488 -3.417 1.00 0.00 N ATOM 0 H ASN A 29 8.073 -3.993 -0.803 1.00 0.00 H new ATOM 0 HA ASN A 29 10.418 -5.539 0.145 1.00 0.00 H new ATOM 0 HB2 ASN A 29 11.741 -5.179 -1.783 1.00 0.00 H new ATOM 0 HB3 ASN A 29 10.233 -5.792 -2.433 1.00 0.00 H new ATOM 0 HD21 ASN A 29 9.285 -2.641 -3.973 1.00 0.00 H new ATOM 0 HD22 ASN A 29 8.667 -4.191 -3.394 1.00 0.00 H new ATOM 382 N PRO A 30 11.558 -3.099 0.497 1.00 0.00 N ATOM 383 CA PRO A 30 11.871 -1.832 1.185 1.00 0.00 C ATOM 384 C PRO A 30 11.650 -0.597 0.298 1.00 0.00 C ATOM 385 O PRO A 30 12.291 0.419 0.485 1.00 0.00 O ATOM 386 CB PRO A 30 13.356 -1.950 1.569 1.00 0.00 C ATOM 387 CG PRO A 30 13.821 -3.379 1.168 1.00 0.00 C ATOM 388 CD PRO A 30 12.729 -3.962 0.264 1.00 0.00 C ATOM 0 HA PRO A 30 11.213 -1.690 2.042 1.00 0.00 H new ATOM 0 HB2 PRO A 30 13.948 -1.194 1.054 1.00 0.00 H new ATOM 0 HB3 PRO A 30 13.491 -1.787 2.638 1.00 0.00 H new ATOM 0 HG2 PRO A 30 14.777 -3.342 0.645 1.00 0.00 H new ATOM 0 HG3 PRO A 30 13.965 -4.001 2.051 1.00 0.00 H new ATOM 0 HD2 PRO A 30 13.031 -3.947 -0.783 1.00 0.00 H new ATOM 0 HD3 PRO A 30 12.514 -5.000 0.519 1.00 0.00 H new ATOM 396 N TYR A 31 10.754 -0.701 -0.646 1.00 0.00 N ATOM 397 CA TYR A 31 10.485 0.472 -1.519 1.00 0.00 C ATOM 398 C TYR A 31 9.075 0.409 -2.098 1.00 0.00 C ATOM 399 O TYR A 31 8.762 1.128 -3.025 1.00 0.00 O ATOM 400 CB TYR A 31 11.476 0.456 -2.677 1.00 0.00 C ATOM 401 CG TYR A 31 12.869 0.848 -2.183 1.00 0.00 C ATOM 402 CD1 TYR A 31 13.724 -0.107 -1.673 1.00 0.00 C ATOM 403 CD2 TYR A 31 13.293 2.158 -2.249 1.00 0.00 C ATOM 404 CE1 TYR A 31 14.983 0.245 -1.230 1.00 0.00 C ATOM 405 CE2 TYR A 31 14.550 2.510 -1.806 1.00 0.00 C ATOM 406 CZ TYR A 31 15.406 1.556 -1.295 1.00 0.00 C ATOM 407 OH TYR A 31 16.667 1.908 -0.860 1.00 0.00 O ATOM 0 H TYR A 31 10.204 -1.536 -0.847 1.00 0.00 H new ATOM 0 HA TYR A 31 10.586 1.379 -0.923 1.00 0.00 H new ATOM 0 HB2 TYR A 31 11.507 -0.537 -3.125 1.00 0.00 H new ATOM 0 HB3 TYR A 31 11.150 1.147 -3.454 1.00 0.00 H new ATOM 0 HD1 TYR A 31 13.406 -1.138 -1.620 1.00 0.00 H new ATOM 0 HD2 TYR A 31 12.635 2.914 -2.651 1.00 0.00 H new ATOM 0 HE1 TYR A 31 15.641 -0.512 -0.830 1.00 0.00 H new ATOM 0 HE2 TYR A 31 14.867 3.541 -1.859 1.00 0.00 H new ATOM 0 HH TYR A 31 16.797 2.872 -0.980 1.00 0.00 H new ATOM 417 N TYR A 32 8.240 -0.434 -1.544 1.00 0.00 N ATOM 418 CA TYR A 32 6.869 -0.546 -2.114 1.00 0.00 C ATOM 419 C TYR A 32 5.966 -1.469 -1.298 1.00 0.00 C ATOM 420 O TYR A 32 6.390 -2.500 -0.813 1.00 0.00 O ATOM 421 CB TYR A 32 7.006 -1.161 -3.490 1.00 0.00 C ATOM 422 CG TYR A 32 5.637 -1.354 -4.112 1.00 0.00 C ATOM 423 CD1 TYR A 32 4.817 -0.286 -4.409 1.00 0.00 C ATOM 424 CD2 TYR A 32 5.213 -2.605 -4.380 1.00 0.00 C ATOM 425 CE1 TYR A 32 3.579 -0.509 -4.978 1.00 0.00 C ATOM 426 CE2 TYR A 32 4.016 -2.845 -4.929 1.00 0.00 C ATOM 427 CZ TYR A 32 3.164 -1.801 -5.245 1.00 0.00 C ATOM 428 OH TYR A 32 1.933 -2.040 -5.821 1.00 0.00 O ATOM 0 H TYR A 32 8.442 -1.033 -0.744 1.00 0.00 H new ATOM 0 HA TYR A 32 6.422 0.448 -2.122 1.00 0.00 H new ATOM 0 HB2 TYR A 32 7.615 -0.518 -4.125 1.00 0.00 H new ATOM 0 HB3 TYR A 32 7.520 -2.119 -3.419 1.00 0.00 H new ATOM 0 HD1 TYR A 32 5.142 0.722 -4.197 1.00 0.00 H new ATOM 0 HD2 TYR A 32 5.858 -3.439 -4.145 1.00 0.00 H new ATOM 0 HE1 TYR A 32 2.935 0.325 -5.214 1.00 0.00 H new ATOM 0 HE2 TYR A 32 3.712 -3.862 -5.127 1.00 0.00 H new ATOM 0 HH TYR A 32 1.977 -2.858 -6.360 1.00 0.00 H new ATOM 438 N SER A 33 4.734 -1.070 -1.168 1.00 0.00 N ATOM 439 CA SER A 33 3.749 -1.917 -0.457 1.00 0.00 C ATOM 440 C SER A 33 2.406 -1.773 -1.148 1.00 0.00 C ATOM 441 O SER A 33 1.801 -0.717 -1.116 1.00 0.00 O ATOM 442 CB SER A 33 3.605 -1.474 0.972 1.00 0.00 C ATOM 443 OG SER A 33 4.883 -1.694 1.547 1.00 0.00 O ATOM 0 H SER A 33 4.368 -0.188 -1.527 1.00 0.00 H new ATOM 0 HA SER A 33 4.089 -2.952 -0.473 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.318 -0.424 1.034 1.00 0.00 H new ATOM 0 HB3 SER A 33 2.834 -2.046 1.488 1.00 0.00 H new ATOM 0 HG SER A 33 4.869 -1.424 2.489 1.00 0.00 H new ATOM 449 N GLN A 34 1.965 -2.837 -1.745 1.00 0.00 N ATOM 450 CA GLN A 34 0.667 -2.779 -2.500 1.00 0.00 C ATOM 451 C GLN A 34 -0.541 -3.126 -1.629 1.00 0.00 C ATOM 452 O GLN A 34 -0.423 -3.772 -0.608 1.00 0.00 O ATOM 453 CB GLN A 34 0.731 -3.785 -3.653 1.00 0.00 C ATOM 454 CG GLN A 34 -0.427 -3.527 -4.620 1.00 0.00 C ATOM 455 CD GLN A 34 -0.241 -4.379 -5.877 1.00 0.00 C ATOM 456 OE1 GLN A 34 -0.011 -5.570 -5.805 1.00 0.00 O ATOM 457 NE2 GLN A 34 -0.335 -3.810 -7.048 1.00 0.00 N ATOM 0 H GLN A 34 2.434 -3.743 -1.750 1.00 0.00 H new ATOM 0 HA GLN A 34 0.539 -1.756 -2.854 1.00 0.00 H new ATOM 0 HB2 GLN A 34 1.683 -3.695 -4.176 1.00 0.00 H new ATOM 0 HB3 GLN A 34 0.676 -4.802 -3.266 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -1.376 -3.769 -4.141 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -0.464 -2.471 -4.886 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -0.528 -2.811 -7.115 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -0.216 -4.365 -7.896 1.00 0.00 H new ATOM 466 N CYS A 35 -1.688 -2.674 -2.075 1.00 0.00 N ATOM 467 CA CYS A 35 -2.952 -2.971 -1.344 1.00 0.00 C ATOM 468 C CYS A 35 -3.670 -4.132 -2.040 1.00 0.00 C ATOM 469 O CYS A 35 -4.120 -3.986 -3.151 1.00 0.00 O ATOM 470 CB CYS A 35 -3.868 -1.734 -1.402 1.00 0.00 C ATOM 471 SG CYS A 35 -3.748 -0.509 -0.071 1.00 0.00 S ATOM 0 H CYS A 35 -1.800 -2.110 -2.918 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.726 -3.229 -0.309 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.674 -1.221 -2.344 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.899 -2.086 -1.437 1.00 0.00 H new ATOM 476 N LEU A 36 -3.757 -5.261 -1.381 1.00 0.00 N ATOM 477 CA LEU A 36 -4.458 -6.431 -2.014 1.00 0.00 C ATOM 478 C LEU A 36 -5.432 -7.065 -1.020 1.00 0.00 C ATOM 479 O LEU A 36 -5.116 -7.010 0.156 1.00 0.00 O ATOM 480 CB LEU A 36 -3.421 -7.480 -2.439 1.00 0.00 C ATOM 481 CG LEU A 36 -2.496 -6.884 -3.515 1.00 0.00 C ATOM 482 CD1 LEU A 36 -1.326 -7.842 -3.751 1.00 0.00 C ATOM 483 CD2 LEU A 36 -3.268 -6.695 -4.833 1.00 0.00 C ATOM 484 OXT LEU A 36 -6.436 -7.573 -1.494 1.00 0.00 O ATOM 0 H LEU A 36 -3.381 -5.426 -0.447 1.00 0.00 H new ATOM 0 HA LEU A 36 -5.012 -6.080 -2.885 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -2.835 -7.797 -1.576 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -3.923 -8.366 -2.827 1.00 0.00 H new ATOM 0 HG LEU A 36 -2.128 -5.915 -3.176 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -0.665 -7.428 -4.512 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -0.772 -7.975 -2.822 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -1.707 -8.806 -4.087 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -2.603 -6.273 -5.587 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -3.641 -7.659 -5.178 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -4.107 -6.019 -4.669 1.00 0.00 H new