USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=13 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 180:sc= -0.107 USER MOD Set 1.2: A 34 GLN : amide:sc= 0.751 K(o=0.64,f=-0.17) USER MOD Set 2.1: A 2 GLN : amide:sc= -3.74! C(o=-3.3!,f=-3.9!) USER MOD Set 2.2: A 13 TYR OH : rot 88:sc= 0.478 USER MOD Single : A 3 SER OG : rot 180:sc= 0.111 USER MOD Single : A 4 HIS :FLIP no HD1:sc= -4.35! C(o=-6.5!,f=-4.4!) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= -0.054 K(o=-0.054,f=-1.8) USER MOD Single : A 14 SER OG : rot 180:sc= 0.0216 USER MOD Single : A 17 THR OG1 : rot 180:sc=-0.00743 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 46:sc= 0.159 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= -0.368 K(o=-0.37,f=-1.7!) USER MOD Single : A 29 ASN :FLIP amide:sc= -3.34! F(o=-5.4,f=-3.3!) 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 -6.630 4.505 0.150 1.00 0.00 N ATOM 18 CA GLN A 2 -5.958 3.902 -1.036 1.00 0.00 C ATOM 19 C GLN A 2 -6.848 2.801 -1.621 1.00 0.00 C ATOM 20 O GLN A 2 -7.575 2.144 -0.902 1.00 0.00 O ATOM 21 CB GLN A 2 -4.616 3.308 -0.602 1.00 0.00 C ATOM 22 CG GLN A 2 -3.727 3.136 -1.829 1.00 0.00 C ATOM 23 CD GLN A 2 -3.094 4.480 -2.193 1.00 0.00 C ATOM 24 OE1 GLN A 2 -3.567 5.528 -1.797 1.00 0.00 O ATOM 25 NE2 GLN A 2 -2.030 4.497 -2.945 1.00 0.00 N ATOM 0 HA GLN A 2 -5.789 4.666 -1.795 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -4.133 3.962 0.124 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -4.771 2.347 -0.112 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -2.950 2.399 -1.628 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -4.314 2.760 -2.667 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -1.628 3.621 -3.280 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -1.599 5.386 -3.198 1.00 0.00 H new ATOM 34 N SER A 3 -6.773 2.616 -2.911 1.00 0.00 N ATOM 35 CA SER A 3 -7.628 1.577 -3.547 1.00 0.00 C ATOM 36 C SER A 3 -6.882 0.248 -3.698 1.00 0.00 C ATOM 37 O SER A 3 -5.741 0.118 -3.302 1.00 0.00 O ATOM 38 CB SER A 3 -8.050 2.071 -4.921 1.00 0.00 C ATOM 39 OG SER A 3 -7.225 3.204 -5.154 1.00 0.00 O ATOM 0 H SER A 3 -6.164 3.133 -3.545 1.00 0.00 H new ATOM 0 HA SER A 3 -8.496 1.405 -2.910 1.00 0.00 H new ATOM 0 HB2 SER A 3 -7.900 1.306 -5.683 1.00 0.00 H new ATOM 0 HB3 SER A 3 -9.107 2.337 -4.941 1.00 0.00 H new ATOM 0 HG SER A 3 -7.435 3.586 -6.032 1.00 0.00 H new ATOM 45 N HIS A 4 -7.558 -0.708 -4.274 1.00 0.00 N ATOM 46 CA HIS A 4 -6.943 -2.050 -4.471 1.00 0.00 C ATOM 47 C HIS A 4 -5.674 -1.916 -5.341 1.00 0.00 C ATOM 48 O HIS A 4 -5.579 -1.024 -6.160 1.00 0.00 O ATOM 49 CB HIS A 4 -7.990 -2.935 -5.175 1.00 0.00 C ATOM 50 CG HIS A 4 -7.535 -4.403 -5.239 1.00 0.00 C ATOM 51 ND1 HIS A 4 -6.585 -5.084 -4.495 1.00 0.00 N flip ATOM 52 CD2 HIS A 4 -8.042 -5.268 -5.993 1.00 0.00 C flip ATOM 53 CE1 HIS A 4 -6.580 -6.390 -4.865 1.00 0.00 C flip ATOM 54 NE2 HIS A 4 -7.521 -6.411 -5.804 1.00 0.00 N flip ATOM 0 H HIS A 4 -8.514 -0.616 -4.618 1.00 0.00 H new ATOM 0 HA HIS A 4 -6.653 -2.494 -3.519 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -8.939 -2.870 -4.644 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -8.164 -2.562 -6.184 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -8.823 -5.066 -6.712 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -5.971 -7.201 -4.494 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -7.794 -7.250 -6.315 1.00 0.00 H new ATOM 62 N TYR A 5 -4.724 -2.798 -5.131 1.00 0.00 N ATOM 63 CA TYR A 5 -3.447 -2.741 -5.923 1.00 0.00 C ATOM 64 C TYR A 5 -2.766 -1.375 -5.764 1.00 0.00 C ATOM 65 O TYR A 5 -1.817 -1.075 -6.461 1.00 0.00 O ATOM 66 CB TYR A 5 -3.734 -2.964 -7.415 1.00 0.00 C ATOM 67 CG TYR A 5 -4.291 -4.356 -7.657 1.00 0.00 C ATOM 68 CD1 TYR A 5 -3.469 -5.448 -7.566 1.00 0.00 C ATOM 69 CD2 TYR A 5 -5.619 -4.538 -7.977 1.00 0.00 C ATOM 70 CE1 TYR A 5 -3.961 -6.718 -7.789 1.00 0.00 C ATOM 71 CE2 TYR A 5 -6.116 -5.803 -8.203 1.00 0.00 C ATOM 72 CZ TYR A 5 -5.291 -6.905 -8.110 1.00 0.00 C ATOM 73 OH TYR A 5 -5.787 -8.174 -8.337 1.00 0.00 O ATOM 0 H TYR A 5 -4.775 -3.554 -4.448 1.00 0.00 H new ATOM 0 HA TYR A 5 -2.790 -3.525 -5.545 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -4.445 -2.217 -7.768 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -2.818 -2.829 -7.990 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -2.427 -5.314 -7.318 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -6.275 -3.683 -8.051 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -3.302 -7.570 -7.712 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -7.158 -5.933 -8.455 1.00 0.00 H new ATOM 0 HH TYR A 5 -6.742 -8.119 -8.549 1.00 0.00 H new ATOM 83 N GLY A 6 -3.256 -0.578 -4.854 1.00 0.00 N ATOM 84 CA GLY A 6 -2.649 0.767 -4.665 1.00 0.00 C ATOM 85 C GLY A 6 -1.514 0.750 -3.623 1.00 0.00 C ATOM 86 O GLY A 6 -1.474 -0.098 -2.754 1.00 0.00 O ATOM 0 H GLY A 6 -4.041 -0.797 -4.241 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -2.260 1.126 -5.618 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -3.419 1.471 -4.350 1.00 0.00 H new ATOM 90 N GLN A 7 -0.617 1.698 -3.743 1.00 0.00 N ATOM 91 CA GLN A 7 0.527 1.773 -2.781 1.00 0.00 C ATOM 92 C GLN A 7 0.072 2.353 -1.441 1.00 0.00 C ATOM 93 O GLN A 7 -0.442 3.454 -1.392 1.00 0.00 O ATOM 94 CB GLN A 7 1.598 2.699 -3.356 1.00 0.00 C ATOM 95 CG GLN A 7 2.768 2.762 -2.371 1.00 0.00 C ATOM 96 CD GLN A 7 4.035 3.178 -3.110 1.00 0.00 C ATOM 97 OE1 GLN A 7 3.992 3.640 -4.233 1.00 0.00 O ATOM 98 NE2 GLN A 7 5.183 3.028 -2.516 1.00 0.00 N ATOM 0 H GLN A 7 -0.627 2.421 -4.463 1.00 0.00 H new ATOM 0 HA GLN A 7 0.916 0.766 -2.627 1.00 0.00 H new ATOM 0 HB2 GLN A 7 1.938 2.330 -4.324 1.00 0.00 H new ATOM 0 HB3 GLN A 7 1.188 3.695 -3.521 1.00 0.00 H new ATOM 0 HG2 GLN A 7 2.549 3.474 -1.575 1.00 0.00 H new ATOM 0 HG3 GLN A 7 2.912 1.790 -1.899 1.00 0.00 H new ATOM 0 HE21 GLN A 7 5.223 2.641 -1.573 1.00 0.00 H new ATOM 0 HE22 GLN A 7 6.043 3.298 -2.993 1.00 0.00 H new ATOM 107 N CYS A 8 0.269 1.604 -0.381 1.00 0.00 N ATOM 108 CA CYS A 8 -0.121 2.103 0.948 1.00 0.00 C ATOM 109 C CYS A 8 1.113 2.437 1.772 1.00 0.00 C ATOM 110 O CYS A 8 1.042 3.224 2.691 1.00 0.00 O ATOM 111 CB CYS A 8 -0.897 1.021 1.671 1.00 0.00 C ATOM 112 SG CYS A 8 -0.418 -0.699 1.383 1.00 0.00 S ATOM 0 H CYS A 8 0.683 0.672 -0.393 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.728 3.000 0.823 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.823 1.214 2.741 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.948 1.125 1.401 1.00 0.00 H new ATOM 117 N GLY A 9 2.228 1.830 1.440 1.00 0.00 N ATOM 118 CA GLY A 9 3.447 2.127 2.241 1.00 0.00 C ATOM 119 C GLY A 9 4.739 1.946 1.441 1.00 0.00 C ATOM 120 O GLY A 9 4.742 1.999 0.227 1.00 0.00 O ATOM 0 H GLY A 9 2.342 1.165 0.675 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.394 3.151 2.610 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.471 1.475 3.114 1.00 0.00 H new ATOM 124 N GLY A 10 5.812 1.739 2.160 1.00 0.00 N ATOM 125 CA GLY A 10 7.127 1.569 1.503 1.00 0.00 C ATOM 126 C GLY A 10 7.985 2.818 1.728 1.00 0.00 C ATOM 127 O GLY A 10 7.472 3.912 1.802 1.00 0.00 O ATOM 0 H GLY A 10 5.826 1.681 3.178 1.00 0.00 H new ATOM 0 HA2 GLY A 10 7.634 0.691 1.905 1.00 0.00 H new ATOM 0 HA3 GLY A 10 6.991 1.398 0.435 1.00 0.00 H new ATOM 131 N ILE A 11 9.266 2.640 1.841 1.00 0.00 N ATOM 132 CA ILE A 11 10.124 3.831 2.063 1.00 0.00 C ATOM 133 C ILE A 11 9.966 4.813 0.910 1.00 0.00 C ATOM 134 O ILE A 11 9.624 4.439 -0.194 1.00 0.00 O ATOM 135 CB ILE A 11 11.581 3.398 2.170 1.00 0.00 C ATOM 136 CG1 ILE A 11 11.735 2.485 3.393 1.00 0.00 C ATOM 137 CG2 ILE A 11 12.457 4.644 2.349 1.00 0.00 C ATOM 138 CD1 ILE A 11 13.023 1.677 3.264 1.00 0.00 C ATOM 0 H ILE A 11 9.749 1.743 1.791 1.00 0.00 H new ATOM 0 HA ILE A 11 9.820 4.320 2.989 1.00 0.00 H new ATOM 0 HB ILE A 11 11.885 2.863 1.270 1.00 0.00 H new ATOM 0 HG12 ILE A 11 11.757 3.081 4.305 1.00 0.00 H new ATOM 0 HG13 ILE A 11 10.879 1.815 3.470 1.00 0.00 H new ATOM 0 HG21 ILE A 11 13.502 4.346 2.427 1.00 0.00 H new ATOM 0 HG22 ILE A 11 12.331 5.304 1.491 1.00 0.00 H new ATOM 0 HG23 ILE A 11 12.161 5.169 3.257 1.00 0.00 H new ATOM 0 HD11 ILE A 11 13.134 1.028 4.132 1.00 0.00 H new ATOM 0 HD12 ILE A 11 12.983 1.070 2.360 1.00 0.00 H new ATOM 0 HD13 ILE A 11 13.874 2.356 3.207 1.00 0.00 H new ATOM 150 N GLY A 12 10.223 6.049 1.192 1.00 0.00 N ATOM 151 CA GLY A 12 10.089 7.087 0.138 1.00 0.00 C ATOM 152 C GLY A 12 8.610 7.398 -0.174 1.00 0.00 C ATOM 153 O GLY A 12 8.311 8.296 -0.937 1.00 0.00 O ATOM 0 H GLY A 12 10.521 6.390 2.106 1.00 0.00 H new ATOM 0 HA2 GLY A 12 10.592 7.999 0.460 1.00 0.00 H new ATOM 0 HA3 GLY A 12 10.589 6.750 -0.770 1.00 0.00 H new ATOM 157 N TYR A 13 7.719 6.646 0.420 1.00 0.00 N ATOM 158 CA TYR A 13 6.262 6.889 0.163 1.00 0.00 C ATOM 159 C TYR A 13 5.670 7.818 1.230 1.00 0.00 C ATOM 160 O TYR A 13 5.569 7.452 2.384 1.00 0.00 O ATOM 161 CB TYR A 13 5.522 5.547 0.203 1.00 0.00 C ATOM 162 CG TYR A 13 4.043 5.761 -0.124 1.00 0.00 C ATOM 163 CD1 TYR A 13 3.626 5.933 -1.429 1.00 0.00 C ATOM 164 CD2 TYR A 13 3.100 5.786 0.887 1.00 0.00 C ATOM 165 CE1 TYR A 13 2.289 6.122 -1.717 1.00 0.00 C ATOM 166 CE2 TYR A 13 1.769 5.974 0.597 1.00 0.00 C ATOM 167 CZ TYR A 13 1.351 6.145 -0.705 1.00 0.00 C ATOM 168 OH TYR A 13 0.015 6.333 -0.992 1.00 0.00 O ATOM 0 H TYR A 13 7.930 5.884 1.064 1.00 0.00 H new ATOM 0 HA TYR A 13 6.149 7.361 -0.813 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.966 4.855 -0.513 1.00 0.00 H new ATOM 0 HB3 TYR A 13 5.624 5.094 1.189 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.351 5.920 -2.230 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.411 5.657 1.913 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.975 6.253 -2.742 1.00 0.00 H new ATOM 0 HE2 TYR A 13 1.044 5.988 1.397 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.405 5.467 -1.178 1.00 0.00 H new ATOM 178 N SER A 14 5.289 9.002 0.812 1.00 0.00 N ATOM 179 CA SER A 14 4.694 9.978 1.779 1.00 0.00 C ATOM 180 C SER A 14 3.202 10.174 1.486 1.00 0.00 C ATOM 181 O SER A 14 2.748 11.283 1.282 1.00 0.00 O ATOM 182 CB SER A 14 5.416 11.320 1.638 1.00 0.00 C ATOM 183 OG SER A 14 5.439 11.557 0.239 1.00 0.00 O ATOM 0 H SER A 14 5.364 9.333 -0.150 1.00 0.00 H new ATOM 0 HA SER A 14 4.807 9.593 2.792 1.00 0.00 H new ATOM 0 HB2 SER A 14 4.889 12.113 2.168 1.00 0.00 H new ATOM 0 HB3 SER A 14 6.424 11.276 2.051 1.00 0.00 H new ATOM 0 HG SER A 14 5.888 12.409 0.059 1.00 0.00 H new ATOM 189 N GLY A 15 2.476 9.082 1.472 1.00 0.00 N ATOM 190 CA GLY A 15 1.015 9.155 1.199 1.00 0.00 C ATOM 191 C GLY A 15 0.232 8.329 2.235 1.00 0.00 C ATOM 192 O GLY A 15 0.813 7.736 3.122 1.00 0.00 O ATOM 0 H GLY A 15 2.838 8.143 1.639 1.00 0.00 H new ATOM 0 HA2 GLY A 15 0.685 10.193 1.228 1.00 0.00 H new ATOM 0 HA3 GLY A 15 0.807 8.783 0.196 1.00 0.00 H new ATOM 196 N PRO A 16 -1.077 8.308 2.096 1.00 0.00 N ATOM 197 CA PRO A 16 -1.925 7.558 3.013 1.00 0.00 C ATOM 198 C PRO A 16 -1.608 6.073 2.934 1.00 0.00 C ATOM 199 O PRO A 16 -1.160 5.587 1.917 1.00 0.00 O ATOM 200 CB PRO A 16 -3.360 7.813 2.548 1.00 0.00 C ATOM 201 CG PRO A 16 -3.279 8.701 1.283 1.00 0.00 C ATOM 202 CD PRO A 16 -1.790 9.014 1.027 1.00 0.00 C ATOM 0 HA PRO A 16 -1.770 7.868 4.047 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -3.866 6.873 2.327 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -3.936 8.308 3.330 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -3.715 8.187 0.426 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -3.845 9.622 1.425 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -1.475 8.667 0.043 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -1.598 10.086 1.063 1.00 0.00 H new ATOM 210 N THR A 17 -1.875 5.385 3.997 1.00 0.00 N ATOM 211 CA THR A 17 -1.565 3.921 4.033 1.00 0.00 C ATOM 212 C THR A 17 -2.789 3.107 4.449 1.00 0.00 C ATOM 213 O THR A 17 -2.658 2.037 5.012 1.00 0.00 O ATOM 214 CB THR A 17 -0.432 3.686 5.039 1.00 0.00 C ATOM 215 OG1 THR A 17 -1.050 3.811 6.315 1.00 0.00 O ATOM 216 CG2 THR A 17 0.611 4.806 4.981 1.00 0.00 C ATOM 0 H THR A 17 -2.294 5.763 4.847 1.00 0.00 H new ATOM 0 HA THR A 17 -1.268 3.599 3.035 1.00 0.00 H new ATOM 0 HB THR A 17 0.052 2.730 4.840 1.00 0.00 H new ATOM 0 HG1 THR A 17 -0.381 3.670 7.018 1.00 0.00 H new ATOM 0 HG21 THR A 17 1.399 4.607 5.707 1.00 0.00 H new ATOM 0 HG22 THR A 17 1.042 4.851 3.981 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.135 5.759 5.214 1.00 0.00 H new ATOM 224 N VAL A 18 -3.950 3.628 4.158 1.00 0.00 N ATOM 225 CA VAL A 18 -5.198 2.892 4.512 1.00 0.00 C ATOM 226 C VAL A 18 -5.812 2.276 3.252 1.00 0.00 C ATOM 227 O VAL A 18 -6.322 2.975 2.405 1.00 0.00 O ATOM 228 CB VAL A 18 -6.195 3.870 5.137 1.00 0.00 C ATOM 229 CG1 VAL A 18 -7.358 3.081 5.741 1.00 0.00 C ATOM 230 CG2 VAL A 18 -5.495 4.662 6.244 1.00 0.00 C ATOM 0 H VAL A 18 -4.089 4.525 3.694 1.00 0.00 H new ATOM 0 HA VAL A 18 -4.963 2.098 5.221 1.00 0.00 H new ATOM 0 HB VAL A 18 -6.569 4.554 4.375 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -8.073 3.772 6.188 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -7.852 2.504 4.959 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -6.980 2.404 6.507 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -6.201 5.361 6.693 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -5.129 3.975 7.007 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.656 5.215 5.821 1.00 0.00 H new ATOM 240 N CYS A 19 -5.754 0.974 3.159 1.00 0.00 N ATOM 241 CA CYS A 19 -6.324 0.303 1.952 1.00 0.00 C ATOM 242 C CYS A 19 -7.844 0.212 2.064 1.00 0.00 C ATOM 243 O CYS A 19 -8.374 -0.094 3.113 1.00 0.00 O ATOM 244 CB CYS A 19 -5.745 -1.093 1.821 1.00 0.00 C ATOM 245 SG CYS A 19 -3.940 -1.277 1.874 1.00 0.00 S ATOM 0 H CYS A 19 -5.343 0.352 3.855 1.00 0.00 H new ATOM 0 HA CYS A 19 -6.067 0.891 1.071 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -6.166 -1.705 2.618 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -6.096 -1.513 0.878 1.00 0.00 H new ATOM 250 N ALA A 20 -8.518 0.484 0.979 1.00 0.00 N ATOM 251 CA ALA A 20 -10.003 0.416 1.012 1.00 0.00 C ATOM 252 C ALA A 20 -10.456 -0.892 1.656 1.00 0.00 C ATOM 253 O ALA A 20 -9.780 -1.901 1.569 1.00 0.00 O ATOM 254 CB ALA A 20 -10.540 0.482 -0.419 1.00 0.00 C ATOM 0 H ALA A 20 -8.109 0.747 0.082 1.00 0.00 H new ATOM 0 HA ALA A 20 -10.386 1.253 1.596 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -11.629 0.433 -0.402 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -10.227 1.417 -0.882 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -10.148 -0.357 -0.994 1.00 0.00 H new ATOM 260 N SER A 21 -11.591 -0.852 2.286 1.00 0.00 N ATOM 261 CA SER A 21 -12.102 -2.083 2.938 1.00 0.00 C ATOM 262 C SER A 21 -12.034 -3.261 1.972 1.00 0.00 C ATOM 263 O SER A 21 -12.056 -3.087 0.771 1.00 0.00 O ATOM 264 CB SER A 21 -13.549 -1.855 3.352 1.00 0.00 C ATOM 265 OG SER A 21 -14.300 -2.653 2.447 1.00 0.00 O ATOM 0 H SER A 21 -12.184 -0.027 2.378 1.00 0.00 H new ATOM 0 HA SER A 21 -11.490 -2.309 3.811 1.00 0.00 H new ATOM 0 HB2 SER A 21 -13.720 -2.157 4.385 1.00 0.00 H new ATOM 0 HB3 SER A 21 -13.824 -0.803 3.278 1.00 0.00 H new ATOM 0 HG SER A 21 -15.255 -2.564 2.647 1.00 0.00 H new ATOM 271 N GLY A 22 -11.957 -4.438 2.521 1.00 0.00 N ATOM 272 CA GLY A 22 -11.893 -5.640 1.656 1.00 0.00 C ATOM 273 C GLY A 22 -10.440 -6.014 1.313 1.00 0.00 C ATOM 274 O GLY A 22 -10.178 -7.110 0.855 1.00 0.00 O ATOM 0 H GLY A 22 -11.936 -4.617 3.525 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -12.376 -6.478 2.160 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -12.449 -5.457 0.737 1.00 0.00 H new ATOM 278 N THR A 23 -9.529 -5.091 1.535 1.00 0.00 N ATOM 279 CA THR A 23 -8.093 -5.377 1.223 1.00 0.00 C ATOM 280 C THR A 23 -7.190 -5.063 2.409 1.00 0.00 C ATOM 281 O THR A 23 -7.631 -4.571 3.430 1.00 0.00 O ATOM 282 CB THR A 23 -7.668 -4.510 0.040 1.00 0.00 C ATOM 283 OG1 THR A 23 -8.437 -3.317 0.166 1.00 0.00 O ATOM 284 CG2 THR A 23 -8.102 -5.132 -1.275 1.00 0.00 C ATOM 0 H THR A 23 -9.717 -4.163 1.914 1.00 0.00 H new ATOM 0 HA THR A 23 -7.996 -6.437 0.990 1.00 0.00 H new ATOM 0 HB THR A 23 -6.587 -4.373 0.043 1.00 0.00 H new ATOM 0 HG1 THR A 23 -8.415 -3.011 1.097 1.00 0.00 H new ATOM 0 HG21 THR A 23 -7.787 -4.494 -2.101 1.00 0.00 H new ATOM 0 HG22 THR A 23 -7.644 -6.116 -1.381 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.187 -5.234 -1.289 1.00 0.00 H new ATOM 292 N THR A 24 -5.934 -5.359 2.239 1.00 0.00 N ATOM 293 CA THR A 24 -4.948 -5.090 3.325 1.00 0.00 C ATOM 294 C THR A 24 -3.631 -4.599 2.719 1.00 0.00 C ATOM 295 O THR A 24 -3.395 -4.764 1.540 1.00 0.00 O ATOM 296 CB THR A 24 -4.696 -6.377 4.109 1.00 0.00 C ATOM 297 OG1 THR A 24 -5.210 -7.416 3.283 1.00 0.00 O ATOM 298 CG2 THR A 24 -5.528 -6.426 5.389 1.00 0.00 C ATOM 0 H THR A 24 -5.545 -5.777 1.394 1.00 0.00 H new ATOM 0 HA THR A 24 -5.345 -4.324 3.991 1.00 0.00 H new ATOM 0 HB THR A 24 -3.639 -6.456 4.361 1.00 0.00 H new ATOM 0 HG1 THR A 24 -5.080 -8.281 3.726 1.00 0.00 H new ATOM 0 HG21 THR A 24 -5.323 -7.355 5.921 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.268 -5.579 6.024 1.00 0.00 H new ATOM 0 HG23 THR A 24 -6.587 -6.379 5.136 1.00 0.00 H new ATOM 306 N CYS A 25 -2.798 -4.007 3.531 1.00 0.00 N ATOM 307 CA CYS A 25 -1.506 -3.495 2.994 1.00 0.00 C ATOM 308 C CYS A 25 -0.442 -4.594 2.976 1.00 0.00 C ATOM 309 O CYS A 25 -0.050 -5.102 4.007 1.00 0.00 O ATOM 310 CB CYS A 25 -1.020 -2.340 3.862 1.00 0.00 C ATOM 311 SG CYS A 25 0.297 -1.303 3.179 1.00 0.00 S ATOM 0 H CYS A 25 -2.952 -3.857 4.528 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.670 -3.156 1.971 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.874 -1.701 4.086 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.672 -2.751 4.810 1.00 0.00 H new ATOM 316 N GLN A 26 0.000 -4.929 1.791 1.00 0.00 N ATOM 317 CA GLN A 26 1.050 -5.981 1.654 1.00 0.00 C ATOM 318 C GLN A 26 2.379 -5.339 1.242 1.00 0.00 C ATOM 319 O GLN A 26 2.410 -4.431 0.427 1.00 0.00 O ATOM 320 CB GLN A 26 0.623 -6.984 0.579 1.00 0.00 C ATOM 321 CG GLN A 26 -0.778 -7.511 0.907 1.00 0.00 C ATOM 322 CD GLN A 26 -0.886 -8.980 0.488 1.00 0.00 C ATOM 323 OE1 GLN A 26 -0.079 -9.486 -0.266 1.00 0.00 O ATOM 324 NE2 GLN A 26 -1.873 -9.698 0.951 1.00 0.00 N ATOM 0 H GLN A 26 -0.321 -4.520 0.914 1.00 0.00 H new ATOM 0 HA GLN A 26 1.175 -6.490 2.610 1.00 0.00 H new ATOM 0 HB2 GLN A 26 0.625 -6.507 -0.401 1.00 0.00 H new ATOM 0 HB3 GLN A 26 1.333 -7.810 0.533 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -0.974 -7.412 1.975 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -1.531 -6.918 0.388 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -2.554 -9.280 1.585 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -1.963 -10.677 0.679 1.00 0.00 H new ATOM 333 N VAL A 27 3.447 -5.827 1.808 1.00 0.00 N ATOM 334 CA VAL A 27 4.779 -5.256 1.472 1.00 0.00 C ATOM 335 C VAL A 27 5.321 -5.880 0.192 1.00 0.00 C ATOM 336 O VAL A 27 5.554 -7.071 0.134 1.00 0.00 O ATOM 337 CB VAL A 27 5.747 -5.560 2.615 1.00 0.00 C ATOM 338 CG1 VAL A 27 7.122 -4.968 2.284 1.00 0.00 C ATOM 339 CG2 VAL A 27 5.221 -4.927 3.903 1.00 0.00 C ATOM 0 H VAL A 27 3.455 -6.591 2.484 1.00 0.00 H new ATOM 0 HA VAL A 27 4.677 -4.180 1.327 1.00 0.00 H new ATOM 0 HB VAL A 27 5.834 -6.639 2.746 1.00 0.00 H new ATOM 0 HG11 VAL A 27 7.816 -5.183 3.097 1.00 0.00 H new ATOM 0 HG12 VAL A 27 7.496 -5.411 1.361 1.00 0.00 H new ATOM 0 HG13 VAL A 27 7.033 -3.889 2.158 1.00 0.00 H new ATOM 0 HG21 VAL A 27 5.909 -5.142 4.721 1.00 0.00 H new ATOM 0 HG22 VAL A 27 5.139 -3.848 3.771 1.00 0.00 H new ATOM 0 HG23 VAL A 27 4.239 -5.339 4.137 1.00 0.00 H new ATOM 349 N LEU A 28 5.516 -5.070 -0.813 1.00 0.00 N ATOM 350 CA LEU A 28 6.049 -5.629 -2.076 1.00 0.00 C ATOM 351 C LEU A 28 7.575 -5.742 -1.896 1.00 0.00 C ATOM 352 O LEU A 28 8.136 -6.819 -1.935 1.00 0.00 O ATOM 353 CB LEU A 28 5.716 -4.655 -3.242 1.00 0.00 C ATOM 354 CG LEU A 28 5.616 -5.380 -4.632 1.00 0.00 C ATOM 355 CD1 LEU A 28 6.486 -6.581 -4.699 1.00 0.00 C ATOM 356 CD2 LEU A 28 4.176 -5.784 -4.891 1.00 0.00 C ATOM 0 H LEU A 28 5.332 -4.067 -0.811 1.00 0.00 H new ATOM 0 HA LEU A 28 5.614 -6.602 -2.306 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.772 -4.152 -3.031 1.00 0.00 H new ATOM 0 HB3 LEU A 28 6.484 -3.883 -3.295 1.00 0.00 H new ATOM 0 HG LEU A 28 5.957 -4.680 -5.395 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.384 -7.050 -5.678 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.524 -6.287 -4.543 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.189 -7.289 -3.925 1.00 0.00 H new ATOM 0 HD21 LEU A 28 4.107 -6.287 -5.856 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.841 -6.460 -4.104 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.545 -4.895 -4.899 1.00 0.00 H new ATOM 368 N ASN A 29 8.205 -4.604 -1.706 1.00 0.00 N ATOM 369 CA ASN A 29 9.688 -4.577 -1.479 1.00 0.00 C ATOM 370 C ASN A 29 9.991 -3.435 -0.468 1.00 0.00 C ATOM 371 O ASN A 29 9.086 -2.720 -0.085 1.00 0.00 O ATOM 372 CB ASN A 29 10.408 -4.333 -2.817 1.00 0.00 C ATOM 373 CG ASN A 29 9.564 -4.891 -3.967 1.00 0.00 C ATOM 374 OD1 ASN A 29 8.576 -4.184 -4.434 1.00 0.00 O flip ATOM 375 ND2 ASN A 29 9.807 -5.981 -4.455 1.00 0.00 N flip ATOM 0 H ASN A 29 7.754 -3.689 -1.698 1.00 0.00 H new ATOM 0 HA ASN A 29 10.041 -5.526 -1.077 1.00 0.00 H new ATOM 0 HB2 ASN A 29 10.576 -3.266 -2.961 1.00 0.00 H new ATOM 0 HB3 ASN A 29 11.387 -4.811 -2.807 1.00 0.00 H new ATOM 0 HD21 ASN A 29 10.580 -6.541 -4.094 1.00 0.00 H new ATOM 0 HD22 ASN A 29 9.238 -6.334 -5.224 1.00 0.00 H new ATOM 382 N PRO A 30 11.245 -3.268 -0.048 1.00 0.00 N ATOM 383 CA PRO A 30 11.576 -2.219 0.933 1.00 0.00 C ATOM 384 C PRO A 30 11.437 -0.817 0.336 1.00 0.00 C ATOM 385 O PRO A 30 12.046 0.120 0.808 1.00 0.00 O ATOM 386 CB PRO A 30 13.049 -2.474 1.304 1.00 0.00 C ATOM 387 CG PRO A 30 13.490 -3.771 0.561 1.00 0.00 C ATOM 388 CD PRO A 30 12.392 -4.085 -0.476 1.00 0.00 C ATOM 0 HA PRO A 30 10.903 -2.260 1.789 1.00 0.00 H new ATOM 0 HB2 PRO A 30 13.672 -1.630 1.009 1.00 0.00 H new ATOM 0 HB3 PRO A 30 13.160 -2.591 2.382 1.00 0.00 H new ATOM 0 HG2 PRO A 30 14.454 -3.628 0.072 1.00 0.00 H new ATOM 0 HG3 PRO A 30 13.607 -4.597 1.262 1.00 0.00 H new ATOM 0 HD2 PRO A 30 12.711 -3.825 -1.485 1.00 0.00 H new ATOM 0 HD3 PRO A 30 12.144 -5.146 -0.484 1.00 0.00 H new ATOM 396 N TYR A 31 10.642 -0.701 -0.684 1.00 0.00 N ATOM 397 CA TYR A 31 10.447 0.625 -1.309 1.00 0.00 C ATOM 398 C TYR A 31 9.100 0.668 -2.025 1.00 0.00 C ATOM 399 O TYR A 31 8.879 1.491 -2.892 1.00 0.00 O ATOM 400 CB TYR A 31 11.561 0.846 -2.322 1.00 0.00 C ATOM 401 CG TYR A 31 12.878 1.095 -1.582 1.00 0.00 C ATOM 402 CD1 TYR A 31 13.694 0.039 -1.231 1.00 0.00 C ATOM 403 CD2 TYR A 31 13.268 2.378 -1.254 1.00 0.00 C ATOM 404 CE1 TYR A 31 14.880 0.261 -0.563 1.00 0.00 C ATOM 405 CE2 TYR A 31 14.455 2.600 -0.586 1.00 0.00 C ATOM 406 CZ TYR A 31 15.270 1.543 -0.236 1.00 0.00 C ATOM 407 OH TYR A 31 16.458 1.765 0.433 1.00 0.00 O ATOM 0 H TYR A 31 10.120 -1.467 -1.110 1.00 0.00 H new ATOM 0 HA TYR A 31 10.467 1.402 -0.544 1.00 0.00 H new ATOM 0 HB2 TYR A 31 11.655 -0.024 -2.972 1.00 0.00 H new ATOM 0 HB3 TYR A 31 11.323 1.697 -2.961 1.00 0.00 H new ATOM 0 HD1 TYR A 31 13.401 -0.970 -1.482 1.00 0.00 H new ATOM 0 HD2 TYR A 31 12.639 3.214 -1.522 1.00 0.00 H new ATOM 0 HE1 TYR A 31 15.508 -0.575 -0.294 1.00 0.00 H new ATOM 0 HE2 TYR A 31 14.748 3.609 -0.335 1.00 0.00 H new ATOM 0 HH TYR A 31 16.575 2.727 0.581 1.00 0.00 H new ATOM 417 N TYR A 32 8.226 -0.226 -1.648 1.00 0.00 N ATOM 418 CA TYR A 32 6.894 -0.261 -2.302 1.00 0.00 C ATOM 419 C TYR A 32 5.979 -1.259 -1.596 1.00 0.00 C ATOM 420 O TYR A 32 6.275 -2.433 -1.543 1.00 0.00 O ATOM 421 CB TYR A 32 7.094 -0.703 -3.765 1.00 0.00 C ATOM 422 CG TYR A 32 5.744 -1.017 -4.441 1.00 0.00 C ATOM 423 CD1 TYR A 32 4.652 -0.166 -4.314 1.00 0.00 C ATOM 424 CD2 TYR A 32 5.609 -2.165 -5.195 1.00 0.00 C ATOM 425 CE1 TYR A 32 3.455 -0.473 -4.932 1.00 0.00 C ATOM 426 CE2 TYR A 32 4.407 -2.465 -5.813 1.00 0.00 C ATOM 427 CZ TYR A 32 3.327 -1.621 -5.685 1.00 0.00 C ATOM 428 OH TYR A 32 2.133 -1.923 -6.296 1.00 0.00 O ATOM 0 H TYR A 32 8.378 -0.926 -0.922 1.00 0.00 H new ATOM 0 HA TYR A 32 6.433 0.726 -2.252 1.00 0.00 H new ATOM 0 HB2 TYR A 32 7.607 0.083 -4.319 1.00 0.00 H new ATOM 0 HB3 TYR A 32 7.734 -1.585 -3.797 1.00 0.00 H new ATOM 0 HD1 TYR A 32 4.740 0.738 -3.730 1.00 0.00 H new ATOM 0 HD2 TYR A 32 6.449 -2.835 -5.304 1.00 0.00 H new ATOM 0 HE1 TYR A 32 2.611 0.193 -4.824 1.00 0.00 H new ATOM 0 HE2 TYR A 32 4.316 -3.367 -6.399 1.00 0.00 H new ATOM 0 HH TYR A 32 2.221 -2.767 -6.786 1.00 0.00 H new ATOM 438 N SER A 33 4.900 -0.766 -1.047 1.00 0.00 N ATOM 439 CA SER A 33 3.936 -1.682 -0.372 1.00 0.00 C ATOM 440 C SER A 33 2.590 -1.583 -1.046 1.00 0.00 C ATOM 441 O SER A 33 1.914 -0.566 -0.947 1.00 0.00 O ATOM 442 CB SER A 33 3.775 -1.312 1.080 1.00 0.00 C ATOM 443 OG SER A 33 5.080 -1.449 1.628 1.00 0.00 O ATOM 0 H SER A 33 4.647 0.222 -1.037 1.00 0.00 H new ATOM 0 HA SER A 33 4.323 -2.698 -0.442 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.402 -0.294 1.191 1.00 0.00 H new ATOM 0 HB3 SER A 33 3.063 -1.968 1.581 1.00 0.00 H new ATOM 0 HG SER A 33 5.060 -1.222 2.581 1.00 0.00 H new ATOM 449 N GLN A 34 2.215 -2.650 -1.702 1.00 0.00 N ATOM 450 CA GLN A 34 0.902 -2.638 -2.440 1.00 0.00 C ATOM 451 C GLN A 34 -0.265 -3.141 -1.568 1.00 0.00 C ATOM 452 O GLN A 34 -0.061 -3.844 -0.605 1.00 0.00 O ATOM 453 CB GLN A 34 1.033 -3.545 -3.663 1.00 0.00 C ATOM 454 CG GLN A 34 -0.238 -3.443 -4.508 1.00 0.00 C ATOM 455 CD GLN A 34 -0.005 -4.137 -5.850 1.00 0.00 C ATOM 456 OE1 GLN A 34 0.441 -5.266 -5.908 1.00 0.00 O ATOM 457 NE2 GLN A 34 -0.293 -3.500 -6.950 1.00 0.00 N ATOM 0 H GLN A 34 2.746 -3.519 -1.763 1.00 0.00 H new ATOM 0 HA GLN A 34 0.680 -1.609 -2.723 1.00 0.00 H new ATOM 0 HB2 GLN A 34 1.901 -3.254 -4.255 1.00 0.00 H new ATOM 0 HB3 GLN A 34 1.193 -4.577 -3.349 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -1.075 -3.907 -3.986 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -0.501 -2.397 -4.666 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -0.668 -2.552 -6.907 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -0.144 -3.949 -7.853 1.00 0.00 H new ATOM 466 N CYS A 35 -1.476 -2.755 -1.940 1.00 0.00 N ATOM 467 CA CYS A 35 -2.682 -3.209 -1.165 1.00 0.00 C ATOM 468 C CYS A 35 -3.365 -4.365 -1.896 1.00 0.00 C ATOM 469 O CYS A 35 -3.769 -4.218 -3.029 1.00 0.00 O ATOM 470 CB CYS A 35 -3.688 -2.053 -1.059 1.00 0.00 C ATOM 471 SG CYS A 35 -3.297 -0.678 0.049 1.00 0.00 S ATOM 0 H CYS A 35 -1.675 -2.152 -2.738 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.361 -3.529 -0.174 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.832 -1.644 -2.059 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.644 -2.472 -0.745 1.00 0.00 H new ATOM 476 N LEU A 36 -3.488 -5.490 -1.231 1.00 0.00 N ATOM 477 CA LEU A 36 -4.144 -6.669 -1.885 1.00 0.00 C ATOM 478 C LEU A 36 -5.096 -7.353 -0.903 1.00 0.00 C ATOM 479 O LEU A 36 -4.959 -7.065 0.275 1.00 0.00 O ATOM 480 CB LEU A 36 -3.067 -7.673 -2.322 1.00 0.00 C ATOM 481 CG LEU A 36 -2.104 -7.013 -3.330 1.00 0.00 C ATOM 482 CD1 LEU A 36 -0.912 -7.944 -3.568 1.00 0.00 C ATOM 483 CD2 LEU A 36 -2.823 -6.773 -4.671 1.00 0.00 C ATOM 484 OXT LEU A 36 -5.907 -8.127 -1.385 1.00 0.00 O ATOM 0 H LEU A 36 -3.167 -5.643 -0.275 1.00 0.00 H new ATOM 0 HA LEU A 36 -4.708 -6.325 -2.752 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -2.511 -8.023 -1.452 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -3.536 -8.547 -2.774 1.00 0.00 H new ATOM 0 HG LEU A 36 -1.765 -6.059 -2.926 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -0.227 -7.483 -4.280 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -0.393 -8.118 -2.626 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -1.266 -8.894 -3.968 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -2.134 -6.307 -5.375 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -3.166 -7.725 -5.076 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -3.679 -6.117 -4.513 1.00 0.00 H new