USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 235 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= -0.309 USER MOD Set 1.2: A 34 GLN : amide:sc= -0.849 X(o=-1.2,f=-0.83) USER MOD Set 2.1: A 24 THR OG1 : rot 3:sc= 1.21 USER MOD Set 2.2: A 26 GLN : amide:sc= 0.0273 K(o=1.2,f=0.29) USER MOD Set 3.1: A 2 GLN : amide:sc= -2.15! K(o=-2.1!,f=-2.7) USER MOD Set 3.2: A 13 TYR OH : rot 180:sc= -0.0041 USER MOD Single : A 1 THR N :NH3+ 162:sc= 0.15 (180deg=0.0147) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.0549 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 HIS :FLIP no HE2:sc= 0.443 F(o=-1.7!,f=0.44) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= -0.177 K(o=-0.18,f=-0.88) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0271 USER MOD Single : A 21 SER OG : rot 180:sc= 0.0377 USER MOD Single : A 23 THR OG1 : rot -52:sc= 0.116 USER MOD Single : A 29 ASN : amide:sc= -0.005 X(o=-0.005,f=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 150:sc= 0.438 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 4.766 2.416 9.280 1.00 0.00 N ATOM 2 CA THR A 1 3.880 3.314 8.585 1.00 0.00 C ATOM 3 C THR A 1 4.175 3.232 7.093 1.00 0.00 C ATOM 4 O THR A 1 5.332 3.232 6.691 1.00 0.00 O ATOM 5 CB THR A 1 4.088 4.739 9.120 1.00 0.00 C ATOM 6 OG1 THR A 1 4.020 4.689 10.560 1.00 0.00 O ATOM 7 CG2 THR A 1 2.995 5.669 8.617 1.00 0.00 C ATOM 0 H1 THR A 1 4.799 2.671 10.288 1.00 0.00 H new ATOM 0 H2 THR A 1 4.419 1.441 9.181 1.00 0.00 H new ATOM 0 H3 THR A 1 5.721 2.487 8.874 1.00 0.00 H new ATOM 0 HA THR A 1 2.838 3.038 8.749 1.00 0.00 H new ATOM 0 HB THR A 1 5.053 5.114 8.778 1.00 0.00 H new ATOM 0 HG1 THR A 1 4.152 5.589 10.925 1.00 0.00 H new ATOM 0 HG21 THR A 1 3.162 6.672 9.008 1.00 0.00 H new ATOM 0 HG22 THR A 1 3.014 5.697 7.528 1.00 0.00 H new ATOM 0 HG23 THR A 1 2.024 5.305 8.954 1.00 0.00 H new ATOM 17 N GLN A 2 3.148 3.121 6.286 1.00 0.00 N ATOM 18 CA GLN A 2 3.315 3.001 4.863 1.00 0.00 C ATOM 19 C GLN A 2 3.543 4.373 4.261 1.00 0.00 C ATOM 20 O GLN A 2 2.731 5.293 4.447 1.00 0.00 O ATOM 21 CB GLN A 2 2.095 2.319 4.233 1.00 0.00 C ATOM 22 CG GLN A 2 2.236 2.039 2.744 1.00 0.00 C ATOM 23 CD GLN A 2 3.454 1.214 2.424 1.00 0.00 C ATOM 24 OE1 GLN A 2 4.521 1.747 2.169 1.00 0.00 O ATOM 25 NE2 GLN A 2 3.312 -0.067 2.442 1.00 0.00 N ATOM 0 H GLN A 2 2.177 3.112 6.598 1.00 0.00 H new ATOM 0 HA GLN A 2 4.186 2.379 4.655 1.00 0.00 H new ATOM 0 HB2 GLN A 2 1.910 1.379 4.752 1.00 0.00 H new ATOM 0 HB3 GLN A 2 1.219 2.948 4.392 1.00 0.00 H new ATOM 0 HG2 GLN A 2 1.346 1.519 2.390 1.00 0.00 H new ATOM 0 HG3 GLN A 2 2.289 2.984 2.204 1.00 0.00 H new ATOM 0 HE21 GLN A 2 2.403 -0.476 2.660 1.00 0.00 H new ATOM 0 HE22 GLN A 2 4.108 -0.671 2.239 1.00 0.00 H new ATOM 34 N SER A 3 4.656 4.518 3.595 1.00 0.00 N ATOM 35 CA SER A 3 5.024 5.748 2.972 1.00 0.00 C ATOM 36 C SER A 3 4.163 6.025 1.725 1.00 0.00 C ATOM 37 O SER A 3 3.482 5.123 1.196 1.00 0.00 O ATOM 38 CB SER A 3 6.541 5.758 2.648 1.00 0.00 C ATOM 39 OG SER A 3 6.959 4.861 1.562 1.00 0.00 O ATOM 0 H SER A 3 5.339 3.770 3.471 1.00 0.00 H new ATOM 0 HA SER A 3 4.830 6.561 3.672 1.00 0.00 H new ATOM 0 HB2 SER A 3 6.833 6.776 2.389 1.00 0.00 H new ATOM 0 HB3 SER A 3 7.090 5.489 3.550 1.00 0.00 H new ATOM 0 HG SER A 3 7.927 4.937 1.429 1.00 0.00 H new ATOM 44 N HIS A 4 4.178 7.268 1.280 1.00 0.00 N ATOM 45 CA HIS A 4 3.422 7.708 0.121 1.00 0.00 C ATOM 46 C HIS A 4 3.873 6.902 -1.098 1.00 0.00 C ATOM 47 O HIS A 4 5.067 6.712 -1.298 1.00 0.00 O ATOM 48 CB HIS A 4 3.669 9.219 -0.091 1.00 0.00 C ATOM 49 CG HIS A 4 2.774 9.910 -1.091 1.00 0.00 C ATOM 50 ND1 HIS A 4 1.558 9.583 -1.583 1.00 0.00 N flip ATOM 51 CD2 HIS A 4 3.070 11.131 -1.626 1.00 0.00 C flip ATOM 52 CE1 HIS A 4 1.151 10.605 -2.390 1.00 0.00 C flip ATOM 53 NE2 HIS A 4 2.082 11.527 -2.398 1.00 0.00 N flip ATOM 0 H HIS A 4 4.723 8.010 1.719 1.00 0.00 H new ATOM 0 HA HIS A 4 2.354 7.546 0.270 1.00 0.00 H new ATOM 0 HB2 HIS A 4 3.560 9.721 0.870 1.00 0.00 H new ATOM 0 HB3 HIS A 4 4.703 9.355 -0.406 1.00 0.00 H new ATOM 0 HD1 HIS A 4 1.039 8.727 -1.386 1.00 0.00 H new ATOM 0 HD2 HIS A 4 3.978 11.687 -1.443 1.00 0.00 H new ATOM 0 HE1 HIS A 4 0.218 10.647 -2.932 1.00 0.00 H new ATOM 62 N TYR A 5 2.899 6.399 -1.868 1.00 0.00 N ATOM 63 CA TYR A 5 3.120 5.564 -3.071 1.00 0.00 C ATOM 64 C TYR A 5 3.389 4.098 -2.733 1.00 0.00 C ATOM 65 O TYR A 5 3.588 3.272 -3.634 1.00 0.00 O ATOM 66 CB TYR A 5 4.192 6.119 -4.041 1.00 0.00 C ATOM 67 CG TYR A 5 3.864 7.467 -4.633 1.00 0.00 C ATOM 68 CD1 TYR A 5 4.550 8.610 -4.237 1.00 0.00 C ATOM 69 CD2 TYR A 5 2.869 7.598 -5.585 1.00 0.00 C ATOM 70 CE1 TYR A 5 4.247 9.841 -4.777 1.00 0.00 C ATOM 71 CE2 TYR A 5 2.563 8.825 -6.129 1.00 0.00 C ATOM 72 CZ TYR A 5 3.253 9.942 -5.722 1.00 0.00 C ATOM 73 OH TYR A 5 2.940 11.168 -6.257 1.00 0.00 O ATOM 0 H TYR A 5 1.911 6.561 -1.673 1.00 0.00 H new ATOM 0 HA TYR A 5 2.172 5.613 -3.607 1.00 0.00 H new ATOM 0 HB2 TYR A 5 5.141 6.191 -3.510 1.00 0.00 H new ATOM 0 HB3 TYR A 5 4.334 5.405 -4.852 1.00 0.00 H new ATOM 0 HD1 TYR A 5 5.331 8.532 -3.496 1.00 0.00 H new ATOM 0 HD2 TYR A 5 2.323 6.723 -5.907 1.00 0.00 H new ATOM 0 HE1 TYR A 5 4.787 10.721 -4.460 1.00 0.00 H new ATOM 0 HE2 TYR A 5 1.784 8.910 -6.872 1.00 0.00 H new ATOM 0 HH TYR A 5 2.217 11.065 -6.911 1.00 0.00 H new ATOM 83 N GLY A 6 3.362 3.771 -1.458 1.00 0.00 N ATOM 84 CA GLY A 6 3.559 2.404 -1.045 1.00 0.00 C ATOM 85 C GLY A 6 2.270 1.620 -1.094 1.00 0.00 C ATOM 86 O GLY A 6 1.175 2.215 -1.125 1.00 0.00 O ATOM 0 H GLY A 6 3.206 4.431 -0.696 1.00 0.00 H new ATOM 0 HA2 GLY A 6 4.299 1.931 -1.691 1.00 0.00 H new ATOM 0 HA3 GLY A 6 3.960 2.383 -0.032 1.00 0.00 H new ATOM 90 N GLN A 7 2.383 0.302 -1.103 1.00 0.00 N ATOM 91 CA GLN A 7 1.231 -0.561 -1.168 1.00 0.00 C ATOM 92 C GLN A 7 0.590 -0.662 0.220 1.00 0.00 C ATOM 93 O GLN A 7 1.124 -1.290 1.109 1.00 0.00 O ATOM 94 CB GLN A 7 1.633 -1.939 -1.705 1.00 0.00 C ATOM 95 CG GLN A 7 0.467 -2.834 -2.109 1.00 0.00 C ATOM 96 CD GLN A 7 0.937 -4.176 -2.635 1.00 0.00 C ATOM 97 OE1 GLN A 7 2.033 -4.291 -3.162 1.00 0.00 O ATOM 98 NE2 GLN A 7 0.097 -5.168 -2.569 1.00 0.00 N ATOM 0 H GLN A 7 3.275 -0.191 -1.065 1.00 0.00 H new ATOM 0 HA GLN A 7 0.495 -0.142 -1.855 1.00 0.00 H new ATOM 0 HB2 GLN A 7 2.283 -1.801 -2.569 1.00 0.00 H new ATOM 0 HB3 GLN A 7 2.220 -2.453 -0.944 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -0.185 -2.990 -1.250 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -0.127 -2.333 -2.873 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -0.811 -5.039 -2.122 1.00 0.00 H new ATOM 0 HE22 GLN A 7 0.346 -6.075 -2.964 1.00 0.00 H new ATOM 107 N CYS A 8 -0.561 -0.061 0.374 1.00 0.00 N ATOM 108 CA CYS A 8 -1.213 0.073 1.687 1.00 0.00 C ATOM 109 C CYS A 8 -2.035 -1.136 2.110 1.00 0.00 C ATOM 110 O CYS A 8 -2.825 -1.052 3.052 1.00 0.00 O ATOM 111 CB CYS A 8 -2.082 1.312 1.710 1.00 0.00 C ATOM 112 SG CYS A 8 -3.301 1.402 0.364 1.00 0.00 S ATOM 0 H CYS A 8 -1.087 0.355 -0.395 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.402 0.154 2.411 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.608 1.354 2.664 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.440 2.192 1.662 1.00 0.00 H new ATOM 117 N GLY A 9 -1.866 -2.241 1.451 1.00 0.00 N ATOM 118 CA GLY A 9 -2.584 -3.405 1.869 1.00 0.00 C ATOM 119 C GLY A 9 -3.555 -3.891 0.852 1.00 0.00 C ATOM 120 O GLY A 9 -4.711 -3.447 0.804 1.00 0.00 O ATOM 0 H GLY A 9 -1.255 -2.362 0.643 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -1.874 -4.201 2.094 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -3.117 -3.183 2.794 1.00 0.00 H new ATOM 124 N GLY A 10 -3.070 -4.708 -0.021 1.00 0.00 N ATOM 125 CA GLY A 10 -3.913 -5.397 -0.937 1.00 0.00 C ATOM 126 C GLY A 10 -4.121 -6.798 -0.439 1.00 0.00 C ATOM 127 O GLY A 10 -3.616 -7.142 0.641 1.00 0.00 O ATOM 0 H GLY A 10 -2.076 -4.917 -0.119 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -4.870 -4.883 -1.030 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -3.461 -5.412 -1.929 1.00 0.00 H new ATOM 131 N ILE A 11 -4.819 -7.608 -1.194 1.00 0.00 N ATOM 132 CA ILE A 11 -5.027 -9.001 -0.829 1.00 0.00 C ATOM 133 C ILE A 11 -3.670 -9.725 -0.732 1.00 0.00 C ATOM 134 O ILE A 11 -2.923 -9.809 -1.711 1.00 0.00 O ATOM 135 CB ILE A 11 -5.925 -9.730 -1.864 1.00 0.00 C ATOM 136 CG1 ILE A 11 -7.262 -9.002 -2.017 1.00 0.00 C ATOM 137 CG2 ILE A 11 -6.158 -11.180 -1.439 1.00 0.00 C ATOM 138 CD1 ILE A 11 -8.146 -9.562 -3.112 1.00 0.00 C ATOM 0 H ILE A 11 -5.258 -7.332 -2.072 1.00 0.00 H new ATOM 0 HA ILE A 11 -5.530 -9.021 0.138 1.00 0.00 H new ATOM 0 HB ILE A 11 -5.415 -9.727 -2.827 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -7.800 -9.049 -1.070 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -7.069 -7.949 -2.222 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -6.789 -11.678 -2.175 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -5.201 -11.698 -1.372 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -6.650 -11.200 -0.466 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -9.074 -8.993 -3.157 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -7.629 -9.490 -4.069 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -8.371 -10.607 -2.899 1.00 0.00 H new ATOM 150 N GLY A 12 -3.346 -10.186 0.451 1.00 0.00 N ATOM 151 CA GLY A 12 -2.107 -10.895 0.664 1.00 0.00 C ATOM 152 C GLY A 12 -1.022 -10.014 1.249 1.00 0.00 C ATOM 153 O GLY A 12 0.009 -10.507 1.709 1.00 0.00 O ATOM 0 H GLY A 12 -3.925 -10.083 1.284 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -2.285 -11.737 1.333 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.762 -11.308 -0.284 1.00 0.00 H new ATOM 157 N TYR A 13 -1.244 -8.722 1.252 1.00 0.00 N ATOM 158 CA TYR A 13 -0.271 -7.799 1.777 1.00 0.00 C ATOM 159 C TYR A 13 -0.704 -7.402 3.174 1.00 0.00 C ATOM 160 O TYR A 13 -1.653 -6.636 3.343 1.00 0.00 O ATOM 161 CB TYR A 13 -0.150 -6.557 0.873 1.00 0.00 C ATOM 162 CG TYR A 13 0.995 -5.616 1.228 1.00 0.00 C ATOM 163 CD1 TYR A 13 0.897 -4.716 2.285 1.00 0.00 C ATOM 164 CD2 TYR A 13 2.176 -5.635 0.498 1.00 0.00 C ATOM 165 CE1 TYR A 13 1.931 -3.867 2.599 1.00 0.00 C ATOM 166 CE2 TYR A 13 3.218 -4.786 0.806 1.00 0.00 C ATOM 167 CZ TYR A 13 3.094 -3.907 1.859 1.00 0.00 C ATOM 168 OH TYR A 13 4.139 -3.059 2.170 1.00 0.00 O ATOM 0 H TYR A 13 -2.094 -8.286 0.895 1.00 0.00 H new ATOM 0 HA TYR A 13 0.710 -8.274 1.810 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.024 -6.887 -0.158 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.086 -6.000 0.917 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -0.010 -4.684 2.870 1.00 0.00 H new ATOM 0 HD2 TYR A 13 2.280 -6.326 -0.325 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.833 -3.173 3.420 1.00 0.00 H new ATOM 0 HE2 TYR A 13 4.127 -4.810 0.224 1.00 0.00 H new ATOM 0 HH TYR A 13 4.883 -3.217 1.552 1.00 0.00 H new ATOM 178 N SER A 14 -0.043 -7.933 4.158 1.00 0.00 N ATOM 179 CA SER A 14 -0.402 -7.679 5.523 1.00 0.00 C ATOM 180 C SER A 14 0.649 -6.809 6.224 1.00 0.00 C ATOM 181 O SER A 14 0.626 -6.656 7.461 1.00 0.00 O ATOM 182 CB SER A 14 -0.572 -9.001 6.221 1.00 0.00 C ATOM 183 OG SER A 14 -1.450 -9.847 5.473 1.00 0.00 O ATOM 0 H SER A 14 0.758 -8.553 4.039 1.00 0.00 H new ATOM 0 HA SER A 14 -1.339 -7.123 5.558 1.00 0.00 H new ATOM 0 HB2 SER A 14 0.397 -9.485 6.339 1.00 0.00 H new ATOM 0 HB3 SER A 14 -0.973 -8.843 7.222 1.00 0.00 H new ATOM 0 HG SER A 14 -1.551 -10.705 5.936 1.00 0.00 H new ATOM 189 N GLY A 15 1.564 -6.242 5.426 1.00 0.00 N ATOM 190 CA GLY A 15 2.617 -5.367 5.932 1.00 0.00 C ATOM 191 C GLY A 15 2.090 -3.990 6.335 1.00 0.00 C ATOM 192 O GLY A 15 0.981 -3.894 6.836 1.00 0.00 O ATOM 0 H GLY A 15 1.591 -6.380 4.416 1.00 0.00 H new ATOM 0 HA2 GLY A 15 3.093 -5.837 6.793 1.00 0.00 H new ATOM 0 HA3 GLY A 15 3.385 -5.249 5.168 1.00 0.00 H new ATOM 196 N PRO A 16 2.859 -2.903 6.138 1.00 0.00 N ATOM 197 CA PRO A 16 2.420 -1.559 6.502 1.00 0.00 C ATOM 198 C PRO A 16 1.178 -1.127 5.714 1.00 0.00 C ATOM 199 O PRO A 16 1.240 -0.828 4.513 1.00 0.00 O ATOM 200 CB PRO A 16 3.625 -0.665 6.189 1.00 0.00 C ATOM 201 CG PRO A 16 4.449 -1.452 5.235 1.00 0.00 C ATOM 202 CD PRO A 16 4.213 -2.895 5.565 1.00 0.00 C ATOM 0 HA PRO A 16 2.121 -1.499 7.548 1.00 0.00 H new ATOM 0 HB2 PRO A 16 3.311 0.282 5.751 1.00 0.00 H new ATOM 0 HB3 PRO A 16 4.186 -0.428 7.093 1.00 0.00 H new ATOM 0 HG2 PRO A 16 4.163 -1.237 4.205 1.00 0.00 H new ATOM 0 HG3 PRO A 16 5.505 -1.199 5.332 1.00 0.00 H new ATOM 0 HD2 PRO A 16 4.276 -3.525 4.677 1.00 0.00 H new ATOM 0 HD3 PRO A 16 4.951 -3.270 6.275 1.00 0.00 H new ATOM 210 N THR A 17 0.058 -1.169 6.385 1.00 0.00 N ATOM 211 CA THR A 17 -1.202 -0.830 5.812 1.00 0.00 C ATOM 212 C THR A 17 -1.591 0.610 6.138 1.00 0.00 C ATOM 213 O THR A 17 -2.246 1.287 5.342 1.00 0.00 O ATOM 214 CB THR A 17 -2.281 -1.819 6.311 1.00 0.00 C ATOM 215 OG1 THR A 17 -2.177 -1.962 7.750 1.00 0.00 O ATOM 216 CG2 THR A 17 -2.103 -3.184 5.655 1.00 0.00 C ATOM 0 H THR A 17 0.003 -1.447 7.365 1.00 0.00 H new ATOM 0 HA THR A 17 -1.123 -0.906 4.728 1.00 0.00 H new ATOM 0 HB THR A 17 -3.263 -1.427 6.046 1.00 0.00 H new ATOM 0 HG1 THR A 17 -2.862 -2.587 8.067 1.00 0.00 H new ATOM 0 HG21 THR A 17 -2.872 -3.866 6.019 1.00 0.00 H new ATOM 0 HG22 THR A 17 -2.191 -3.082 4.573 1.00 0.00 H new ATOM 0 HG23 THR A 17 -1.119 -3.581 5.903 1.00 0.00 H new ATOM 224 N VAL A 18 -1.175 1.083 7.297 1.00 0.00 N ATOM 225 CA VAL A 18 -1.483 2.437 7.713 1.00 0.00 C ATOM 226 C VAL A 18 -0.590 3.426 6.983 1.00 0.00 C ATOM 227 O VAL A 18 0.629 3.426 7.159 1.00 0.00 O ATOM 228 CB VAL A 18 -1.338 2.622 9.247 1.00 0.00 C ATOM 229 CG1 VAL A 18 -1.634 4.061 9.655 1.00 0.00 C ATOM 230 CG2 VAL A 18 -2.262 1.672 9.985 1.00 0.00 C ATOM 0 H VAL A 18 -0.622 0.549 7.968 1.00 0.00 H new ATOM 0 HA VAL A 18 -2.525 2.628 7.455 1.00 0.00 H new ATOM 0 HB VAL A 18 -0.307 2.394 9.517 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -1.525 4.163 10.735 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -0.935 4.732 9.155 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -2.653 4.318 9.367 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -2.148 1.815 11.060 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -3.295 1.874 9.700 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -2.009 0.644 9.727 1.00 0.00 H new ATOM 240 N CYS A 19 -1.200 4.244 6.167 1.00 0.00 N ATOM 241 CA CYS A 19 -0.502 5.244 5.386 1.00 0.00 C ATOM 242 C CYS A 19 -0.100 6.417 6.256 1.00 0.00 C ATOM 243 O CYS A 19 -0.794 6.729 7.236 1.00 0.00 O ATOM 244 CB CYS A 19 -1.399 5.725 4.260 1.00 0.00 C ATOM 245 SG CYS A 19 -1.999 4.395 3.193 1.00 0.00 S ATOM 0 H CYS A 19 -2.209 4.239 6.020 1.00 0.00 H new ATOM 0 HA CYS A 19 0.401 4.796 4.970 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -2.253 6.250 4.687 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.851 6.447 3.654 1.00 0.00 H new ATOM 250 N ALA A 20 1.014 7.051 5.904 1.00 0.00 N ATOM 251 CA ALA A 20 1.545 8.212 6.615 1.00 0.00 C ATOM 252 C ALA A 20 0.532 9.354 6.681 1.00 0.00 C ATOM 253 O ALA A 20 -0.405 9.429 5.858 1.00 0.00 O ATOM 254 CB ALA A 20 2.832 8.687 5.954 1.00 0.00 C ATOM 0 H ALA A 20 1.583 6.770 5.105 1.00 0.00 H new ATOM 0 HA ALA A 20 1.756 7.903 7.639 1.00 0.00 H new ATOM 0 HB1 ALA A 20 3.219 9.552 6.492 1.00 0.00 H new ATOM 0 HB2 ALA A 20 3.570 7.885 5.977 1.00 0.00 H new ATOM 0 HB3 ALA A 20 2.629 8.964 4.919 1.00 0.00 H new ATOM 260 N SER A 21 0.717 10.224 7.641 1.00 0.00 N ATOM 261 CA SER A 21 -0.153 11.340 7.868 1.00 0.00 C ATOM 262 C SER A 21 -0.246 12.256 6.636 1.00 0.00 C ATOM 263 O SER A 21 0.734 12.906 6.238 1.00 0.00 O ATOM 264 CB SER A 21 0.310 12.080 9.124 1.00 0.00 C ATOM 265 OG SER A 21 1.729 12.198 9.136 1.00 0.00 O ATOM 0 H SER A 21 1.495 10.171 8.299 1.00 0.00 H new ATOM 0 HA SER A 21 -1.169 10.980 8.033 1.00 0.00 H new ATOM 0 HB2 SER A 21 -0.144 13.070 9.158 1.00 0.00 H new ATOM 0 HB3 SER A 21 -0.024 11.545 10.013 1.00 0.00 H new ATOM 0 HG SER A 21 2.011 12.675 9.944 1.00 0.00 H new ATOM 271 N GLY A 22 -1.414 12.278 6.027 1.00 0.00 N ATOM 272 CA GLY A 22 -1.613 13.070 4.834 1.00 0.00 C ATOM 273 C GLY A 22 -1.827 12.205 3.606 1.00 0.00 C ATOM 274 O GLY A 22 -2.172 12.705 2.529 1.00 0.00 O ATOM 0 H GLY A 22 -2.235 11.759 6.338 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -2.475 13.723 4.972 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -0.747 13.714 4.678 1.00 0.00 H new ATOM 278 N THR A 23 -1.616 10.916 3.749 1.00 0.00 N ATOM 279 CA THR A 23 -1.826 10.002 2.652 1.00 0.00 C ATOM 280 C THR A 23 -2.932 9.023 3.010 1.00 0.00 C ATOM 281 O THR A 23 -3.079 8.651 4.187 1.00 0.00 O ATOM 282 CB THR A 23 -0.533 9.226 2.277 1.00 0.00 C ATOM 283 OG1 THR A 23 -0.033 8.486 3.393 1.00 0.00 O ATOM 284 CG2 THR A 23 0.540 10.177 1.802 1.00 0.00 C ATOM 0 H THR A 23 -1.299 10.478 4.614 1.00 0.00 H new ATOM 0 HA THR A 23 -2.114 10.591 1.781 1.00 0.00 H new ATOM 0 HB THR A 23 -0.791 8.534 1.476 1.00 0.00 H new ATOM 0 HG1 THR A 23 0.047 9.079 4.169 1.00 0.00 H new ATOM 0 HG21 THR A 23 1.437 9.614 1.544 1.00 0.00 H new ATOM 0 HG22 THR A 23 0.185 10.716 0.924 1.00 0.00 H new ATOM 0 HG23 THR A 23 0.773 10.888 2.595 1.00 0.00 H new ATOM 292 N THR A 24 -3.707 8.618 2.040 1.00 0.00 N ATOM 293 CA THR A 24 -4.805 7.708 2.282 1.00 0.00 C ATOM 294 C THR A 24 -4.675 6.461 1.412 1.00 0.00 C ATOM 295 O THR A 24 -4.119 6.525 0.321 1.00 0.00 O ATOM 296 CB THR A 24 -6.169 8.403 2.051 1.00 0.00 C ATOM 297 OG1 THR A 24 -6.200 9.057 0.755 1.00 0.00 O ATOM 298 CG2 THR A 24 -6.453 9.427 3.145 1.00 0.00 C ATOM 0 H THR A 24 -3.601 8.904 1.067 1.00 0.00 H new ATOM 0 HA THR A 24 -4.762 7.401 3.327 1.00 0.00 H new ATOM 0 HB THR A 24 -6.940 7.633 2.081 1.00 0.00 H new ATOM 0 HG1 THR A 24 -5.360 8.883 0.281 1.00 0.00 H new ATOM 0 HG21 THR A 24 -7.417 9.901 2.959 1.00 0.00 H new ATOM 0 HG22 THR A 24 -6.475 8.928 4.114 1.00 0.00 H new ATOM 0 HG23 THR A 24 -5.670 10.186 3.145 1.00 0.00 H new ATOM 306 N CYS A 25 -5.158 5.350 1.892 1.00 0.00 N ATOM 307 CA CYS A 25 -5.051 4.100 1.178 1.00 0.00 C ATOM 308 C CYS A 25 -6.038 4.046 0.025 1.00 0.00 C ATOM 309 O CYS A 25 -7.264 4.012 0.226 1.00 0.00 O ATOM 310 CB CYS A 25 -5.262 2.910 2.120 1.00 0.00 C ATOM 311 SG CYS A 25 -5.090 1.278 1.311 1.00 0.00 S ATOM 0 H CYS A 25 -5.638 5.281 2.789 1.00 0.00 H new ATOM 0 HA CYS A 25 -4.043 4.037 0.768 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -4.544 2.976 2.938 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -6.256 2.982 2.562 1.00 0.00 H new ATOM 316 N GLN A 26 -5.518 4.085 -1.170 1.00 0.00 N ATOM 317 CA GLN A 26 -6.315 4.000 -2.351 1.00 0.00 C ATOM 318 C GLN A 26 -6.241 2.603 -2.898 1.00 0.00 C ATOM 319 O GLN A 26 -5.189 2.174 -3.396 1.00 0.00 O ATOM 320 CB GLN A 26 -5.839 4.999 -3.409 1.00 0.00 C ATOM 321 CG GLN A 26 -5.897 6.440 -2.955 1.00 0.00 C ATOM 322 CD GLN A 26 -7.291 6.872 -2.577 1.00 0.00 C ATOM 323 OE1 GLN A 26 -8.286 6.381 -3.119 1.00 0.00 O ATOM 324 NE2 GLN A 26 -7.384 7.758 -1.646 1.00 0.00 N ATOM 0 H GLN A 26 -4.518 4.178 -1.348 1.00 0.00 H new ATOM 0 HA GLN A 26 -7.346 4.245 -2.095 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -4.814 4.757 -3.689 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -6.450 4.885 -4.305 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -5.234 6.575 -2.100 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -5.524 7.084 -3.752 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -6.540 8.142 -1.221 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -8.302 8.076 -1.334 1.00 0.00 H new ATOM 333 N VAL A 27 -7.317 1.880 -2.785 1.00 0.00 N ATOM 334 CA VAL A 27 -7.366 0.543 -3.305 1.00 0.00 C ATOM 335 C VAL A 27 -7.631 0.625 -4.791 1.00 0.00 C ATOM 336 O VAL A 27 -8.753 0.899 -5.229 1.00 0.00 O ATOM 337 CB VAL A 27 -8.433 -0.328 -2.601 1.00 0.00 C ATOM 338 CG1 VAL A 27 -8.417 -1.747 -3.150 1.00 0.00 C ATOM 339 CG2 VAL A 27 -8.194 -0.347 -1.099 1.00 0.00 C ATOM 0 H VAL A 27 -8.177 2.195 -2.335 1.00 0.00 H new ATOM 0 HA VAL A 27 -6.409 0.056 -3.114 1.00 0.00 H new ATOM 0 HB VAL A 27 -9.412 0.108 -2.797 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -9.175 -2.343 -2.641 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -8.629 -1.726 -4.219 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -7.435 -2.190 -2.984 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -8.953 -0.964 -0.618 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -7.206 -0.760 -0.893 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -8.251 0.669 -0.709 1.00 0.00 H new ATOM 349 N LEU A 28 -6.589 0.451 -5.552 1.00 0.00 N ATOM 350 CA LEU A 28 -6.646 0.587 -6.985 1.00 0.00 C ATOM 351 C LEU A 28 -7.119 -0.705 -7.598 1.00 0.00 C ATOM 352 O LEU A 28 -8.029 -0.728 -8.426 1.00 0.00 O ATOM 353 CB LEU A 28 -5.255 0.952 -7.521 1.00 0.00 C ATOM 354 CG LEU A 28 -4.657 2.267 -6.998 1.00 0.00 C ATOM 355 CD1 LEU A 28 -3.229 2.423 -7.458 1.00 0.00 C ATOM 356 CD2 LEU A 28 -5.462 3.446 -7.479 1.00 0.00 C ATOM 0 H LEU A 28 -5.665 0.208 -5.195 1.00 0.00 H new ATOM 0 HA LEU A 28 -7.347 1.379 -7.249 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.569 0.141 -7.277 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.309 1.007 -8.608 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.683 2.233 -5.909 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.824 3.361 -7.077 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.633 1.591 -7.083 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.196 2.430 -8.547 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -5.022 4.367 -7.097 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.461 3.467 -8.569 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -6.487 3.358 -7.119 1.00 0.00 H new ATOM 368 N ASN A 29 -6.538 -1.768 -7.150 1.00 0.00 N ATOM 369 CA ASN A 29 -6.817 -3.090 -7.638 1.00 0.00 C ATOM 370 C ASN A 29 -7.010 -3.963 -6.421 1.00 0.00 C ATOM 371 O ASN A 29 -6.714 -3.511 -5.325 1.00 0.00 O ATOM 372 CB ASN A 29 -5.637 -3.611 -8.490 1.00 0.00 C ATOM 373 CG ASN A 29 -5.397 -2.838 -9.774 1.00 0.00 C ATOM 374 OD1 ASN A 29 -5.951 -3.165 -10.825 1.00 0.00 O ATOM 375 ND2 ASN A 29 -4.549 -1.844 -9.720 1.00 0.00 N ATOM 0 H ASN A 29 -5.834 -1.747 -6.412 1.00 0.00 H new ATOM 0 HA ASN A 29 -7.703 -3.095 -8.273 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -4.729 -3.580 -7.887 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -5.819 -4.656 -8.739 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -4.330 -1.314 -10.564 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -4.107 -1.598 -8.834 1.00 0.00 H new ATOM 382 N PRO A 30 -7.530 -5.198 -6.555 1.00 0.00 N ATOM 383 CA PRO A 30 -7.727 -6.088 -5.402 1.00 0.00 C ATOM 384 C PRO A 30 -6.438 -6.308 -4.598 1.00 0.00 C ATOM 385 O PRO A 30 -6.443 -6.248 -3.352 1.00 0.00 O ATOM 386 CB PRO A 30 -8.180 -7.399 -6.044 1.00 0.00 C ATOM 387 CG PRO A 30 -8.817 -6.984 -7.316 1.00 0.00 C ATOM 388 CD PRO A 30 -8.014 -5.821 -7.808 1.00 0.00 C ATOM 0 HA PRO A 30 -8.438 -5.673 -4.688 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -7.337 -8.067 -6.221 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -8.882 -7.934 -5.404 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -8.812 -7.798 -8.041 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -9.858 -6.703 -7.159 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -7.189 -6.140 -8.445 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -8.621 -5.131 -8.394 1.00 0.00 H new ATOM 396 N TYR A 31 -5.337 -6.524 -5.284 1.00 0.00 N ATOM 397 CA TYR A 31 -4.109 -6.776 -4.583 1.00 0.00 C ATOM 398 C TYR A 31 -3.273 -5.506 -4.507 1.00 0.00 C ATOM 399 O TYR A 31 -2.511 -5.317 -3.569 1.00 0.00 O ATOM 400 CB TYR A 31 -3.303 -7.888 -5.295 1.00 0.00 C ATOM 401 CG TYR A 31 -4.059 -9.200 -5.502 1.00 0.00 C ATOM 402 CD1 TYR A 31 -4.977 -9.344 -6.539 1.00 0.00 C ATOM 403 CD2 TYR A 31 -3.845 -10.289 -4.677 1.00 0.00 C ATOM 404 CE1 TYR A 31 -5.654 -10.520 -6.736 1.00 0.00 C ATOM 405 CE2 TYR A 31 -4.524 -11.475 -4.871 1.00 0.00 C ATOM 406 CZ TYR A 31 -5.428 -11.582 -5.904 1.00 0.00 C ATOM 407 OH TYR A 31 -6.116 -12.766 -6.108 1.00 0.00 O ATOM 0 H TYR A 31 -5.271 -6.530 -6.302 1.00 0.00 H new ATOM 0 HA TYR A 31 -4.351 -7.103 -3.572 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -2.978 -7.516 -6.267 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -2.403 -8.092 -4.715 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -5.160 -8.512 -7.202 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -3.135 -10.210 -3.867 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -6.363 -10.608 -7.546 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -4.347 -12.315 -4.216 1.00 0.00 H new ATOM 0 HH TYR A 31 -5.843 -13.423 -5.434 1.00 0.00 H new ATOM 417 N TYR A 32 -3.437 -4.613 -5.460 1.00 0.00 N ATOM 418 CA TYR A 32 -2.682 -3.385 -5.418 1.00 0.00 C ATOM 419 C TYR A 32 -3.446 -2.219 -4.787 1.00 0.00 C ATOM 420 O TYR A 32 -4.417 -1.707 -5.360 1.00 0.00 O ATOM 421 CB TYR A 32 -2.108 -3.009 -6.774 1.00 0.00 C ATOM 422 CG TYR A 32 -1.128 -1.869 -6.694 1.00 0.00 C ATOM 423 CD1 TYR A 32 -1.368 -0.664 -7.331 1.00 0.00 C ATOM 424 CD2 TYR A 32 0.052 -2.006 -5.963 1.00 0.00 C ATOM 425 CE1 TYR A 32 -0.460 0.367 -7.254 1.00 0.00 C ATOM 426 CE2 TYR A 32 0.959 -0.976 -5.875 1.00 0.00 C ATOM 427 CZ TYR A 32 0.696 0.207 -6.526 1.00 0.00 C ATOM 428 OH TYR A 32 1.609 1.228 -6.474 1.00 0.00 O ATOM 0 H TYR A 32 -4.070 -4.712 -6.253 1.00 0.00 H new ATOM 0 HA TYR A 32 -1.842 -3.591 -4.755 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -1.614 -3.878 -7.208 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -2.922 -2.737 -7.446 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -2.279 -0.531 -7.895 1.00 0.00 H new ATOM 0 HD2 TYR A 32 0.257 -2.938 -5.457 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -0.654 1.299 -7.764 1.00 0.00 H new ATOM 0 HE2 TYR A 32 1.867 -1.094 -5.302 1.00 0.00 H new ATOM 0 HH TYR A 32 2.370 0.958 -5.919 1.00 0.00 H new ATOM 438 N SER A 33 -2.968 -1.767 -3.678 1.00 0.00 N ATOM 439 CA SER A 33 -3.514 -0.627 -3.001 1.00 0.00 C ATOM 440 C SER A 33 -2.349 0.328 -2.771 1.00 0.00 C ATOM 441 O SER A 33 -1.264 -0.134 -2.489 1.00 0.00 O ATOM 442 CB SER A 33 -4.112 -1.086 -1.667 1.00 0.00 C ATOM 443 OG SER A 33 -5.046 -2.143 -1.859 1.00 0.00 O ATOM 0 H SER A 33 -2.169 -2.185 -3.201 1.00 0.00 H new ATOM 0 HA SER A 33 -4.302 -0.139 -3.574 1.00 0.00 H new ATOM 0 HB2 SER A 33 -3.314 -1.418 -1.003 1.00 0.00 H new ATOM 0 HB3 SER A 33 -4.605 -0.246 -1.178 1.00 0.00 H new ATOM 0 HG SER A 33 -5.052 -2.722 -1.068 1.00 0.00 H new ATOM 449 N GLN A 34 -2.540 1.615 -2.912 1.00 0.00 N ATOM 450 CA GLN A 34 -1.437 2.558 -2.769 1.00 0.00 C ATOM 451 C GLN A 34 -1.825 3.762 -1.910 1.00 0.00 C ATOM 452 O GLN A 34 -2.930 4.268 -2.017 1.00 0.00 O ATOM 453 CB GLN A 34 -0.945 3.008 -4.159 1.00 0.00 C ATOM 454 CG GLN A 34 0.076 4.130 -4.128 1.00 0.00 C ATOM 455 CD GLN A 34 0.617 4.486 -5.489 1.00 0.00 C ATOM 456 OE1 GLN A 34 0.056 5.299 -6.190 1.00 0.00 O ATOM 457 NE2 GLN A 34 1.743 3.932 -5.843 1.00 0.00 N ATOM 0 H GLN A 34 -3.441 2.042 -3.125 1.00 0.00 H new ATOM 0 HA GLN A 34 -0.623 2.048 -2.253 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -0.510 2.151 -4.672 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -1.803 3.330 -4.748 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -0.381 5.015 -3.684 1.00 0.00 H new ATOM 0 HG3 GLN A 34 0.904 3.840 -3.481 1.00 0.00 H new ATOM 0 HE21 GLN A 34 2.191 3.251 -5.230 1.00 0.00 H new ATOM 0 HE22 GLN A 34 2.176 4.180 -6.733 1.00 0.00 H new ATOM 466 N CYS A 35 -0.923 4.191 -1.051 1.00 0.00 N ATOM 467 CA CYS A 35 -1.164 5.364 -0.232 1.00 0.00 C ATOM 468 C CYS A 35 -0.981 6.628 -1.038 1.00 0.00 C ATOM 469 O CYS A 35 0.133 6.929 -1.509 1.00 0.00 O ATOM 470 CB CYS A 35 -0.242 5.410 0.974 1.00 0.00 C ATOM 471 SG CYS A 35 -0.379 3.982 2.057 1.00 0.00 S ATOM 0 H CYS A 35 -0.017 3.747 -0.901 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.194 5.296 0.118 1.00 0.00 H new ATOM 0 HB2 CYS A 35 0.788 5.492 0.627 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -0.458 6.311 1.549 1.00 0.00 H new ATOM 476 N LEU A 36 -2.051 7.341 -1.203 1.00 0.00 N ATOM 477 CA LEU A 36 -2.080 8.599 -1.872 1.00 0.00 C ATOM 478 C LEU A 36 -2.749 9.586 -0.947 1.00 0.00 C ATOM 479 O LEU A 36 -2.066 10.424 -0.382 1.00 0.00 O ATOM 480 CB LEU A 36 -2.827 8.493 -3.211 1.00 0.00 C ATOM 481 CG LEU A 36 -2.183 7.582 -4.267 1.00 0.00 C ATOM 482 CD1 LEU A 36 -3.079 7.451 -5.488 1.00 0.00 C ATOM 483 CD2 LEU A 36 -0.820 8.122 -4.679 1.00 0.00 C ATOM 484 OXT LEU A 36 -3.955 9.444 -0.687 1.00 0.00 O ATOM 0 H LEU A 36 -2.966 7.048 -0.860 1.00 0.00 H new ATOM 0 HA LEU A 36 -1.068 8.930 -2.107 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -3.837 8.132 -3.014 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -2.923 9.494 -3.632 1.00 0.00 H new ATOM 0 HG LEU A 36 -2.053 6.595 -3.824 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -2.602 6.801 -6.222 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -4.037 7.022 -5.192 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -3.242 8.435 -5.927 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -0.379 7.464 -5.428 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -0.936 9.122 -5.098 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -0.168 8.168 -3.807 1.00 0.00 H new