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 30:sc= 0.989 USER MOD Set 1.2: A 34 GLN : amide:sc= -0.781 K(o=0.21,f=-3.3!) USER MOD Set 2.1: A 2 GLN : amide:sc= -1.1 K(o=-1.1,f=-2.1!) USER MOD Set 2.2: 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= -0.456 X(o=-0.46,f=-0.089) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= -0.0716 K(o=-0.072,f=-0.76) USER MOD Single : A 14 SER OG : rot 180:sc= 0.0137 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.00881 USER MOD Single : A 21 SER OG : rot 180:sc= 0.0101 USER MOD Single : A 23 THR OG1 : rot -17:sc= 0.461 USER MOD Single : A 24 THR OG1 : rot 6:sc= 1.02 USER MOD Single : A 26 GLN : amide:sc= -0.59 X(o=-0.59,f=-1.1) USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=-0.078) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc=-0.00613 USER MOD ----------------------------------------------------------------- ATOM 16 N GLN A 2 -5.074 6.254 -2.030 1.00 0.00 N ATOM 17 CA GLN A 2 -3.830 6.421 -1.356 1.00 0.00 C ATOM 18 C GLN A 2 -2.817 6.957 -2.366 1.00 0.00 C ATOM 19 O GLN A 2 -2.641 6.388 -3.445 1.00 0.00 O ATOM 20 CB GLN A 2 -3.366 5.095 -0.764 1.00 0.00 C ATOM 21 CG GLN A 2 -2.239 5.254 0.231 1.00 0.00 C ATOM 22 CD GLN A 2 -2.662 6.006 1.487 1.00 0.00 C ATOM 23 OE1 GLN A 2 -1.863 6.713 2.091 1.00 0.00 O ATOM 24 NE2 GLN A 2 -3.893 5.815 1.919 1.00 0.00 N ATOM 0 HA GLN A 2 -3.934 7.125 -0.530 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -4.209 4.607 -0.275 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -3.041 4.437 -1.570 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -1.866 4.269 0.511 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -1.413 5.784 -0.244 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -4.532 5.220 1.391 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -4.206 6.262 2.781 1.00 0.00 H new ATOM 33 N SER A 3 -2.201 8.050 -2.044 1.00 0.00 N ATOM 34 CA SER A 3 -1.287 8.713 -2.941 1.00 0.00 C ATOM 35 C SER A 3 0.099 8.044 -2.946 1.00 0.00 C ATOM 36 O SER A 3 0.375 7.134 -2.145 1.00 0.00 O ATOM 37 CB SER A 3 -1.210 10.182 -2.543 1.00 0.00 C ATOM 38 OG SER A 3 -2.531 10.741 -2.508 1.00 0.00 O ATOM 0 H SER A 3 -2.314 8.518 -1.145 1.00 0.00 H new ATOM 0 HA SER A 3 -1.656 8.632 -3.964 1.00 0.00 H new ATOM 0 HB2 SER A 3 -0.737 10.280 -1.566 1.00 0.00 H new ATOM 0 HB3 SER A 3 -0.591 10.730 -3.254 1.00 0.00 H new ATOM 0 HG SER A 3 -2.480 11.685 -2.250 1.00 0.00 H new ATOM 44 N HIS A 4 0.949 8.478 -3.870 1.00 0.00 N ATOM 45 CA HIS A 4 2.297 7.950 -4.020 1.00 0.00 C ATOM 46 C HIS A 4 3.070 8.190 -2.726 1.00 0.00 C ATOM 47 O HIS A 4 2.997 9.276 -2.159 1.00 0.00 O ATOM 48 CB HIS A 4 2.987 8.641 -5.212 1.00 0.00 C ATOM 49 CG HIS A 4 4.305 8.043 -5.628 1.00 0.00 C ATOM 50 ND1 HIS A 4 5.479 8.754 -5.680 1.00 0.00 N ATOM 51 CD2 HIS A 4 4.608 6.805 -6.068 1.00 0.00 C ATOM 52 CE1 HIS A 4 6.439 7.978 -6.130 1.00 0.00 C ATOM 53 NE2 HIS A 4 5.938 6.792 -6.371 1.00 0.00 N ATOM 0 H HIS A 4 0.719 9.212 -4.540 1.00 0.00 H new ATOM 0 HA HIS A 4 2.266 6.878 -4.216 1.00 0.00 H new ATOM 0 HB2 HIS A 4 2.310 8.617 -6.066 1.00 0.00 H new ATOM 0 HB3 HIS A 4 3.146 9.690 -4.961 1.00 0.00 H new ATOM 0 HD2 HIS A 4 3.923 5.975 -6.163 1.00 0.00 H new ATOM 0 HE1 HIS A 4 7.469 8.269 -6.277 1.00 0.00 H new ATOM 0 HE2 HIS A 4 6.458 5.990 -6.727 1.00 0.00 H new ATOM 62 N TYR A 5 3.757 7.150 -2.256 1.00 0.00 N ATOM 63 CA TYR A 5 4.510 7.158 -0.979 1.00 0.00 C ATOM 64 C TYR A 5 3.588 7.071 0.233 1.00 0.00 C ATOM 65 O TYR A 5 4.020 7.280 1.370 1.00 0.00 O ATOM 66 CB TYR A 5 5.499 8.336 -0.826 1.00 0.00 C ATOM 67 CG TYR A 5 6.677 8.310 -1.772 1.00 0.00 C ATOM 68 CD1 TYR A 5 6.998 9.416 -2.539 1.00 0.00 C ATOM 69 CD2 TYR A 5 7.472 7.179 -1.887 1.00 0.00 C ATOM 70 CE1 TYR A 5 8.078 9.397 -3.396 1.00 0.00 C ATOM 71 CE2 TYR A 5 8.551 7.151 -2.740 1.00 0.00 C ATOM 72 CZ TYR A 5 8.852 8.259 -3.491 1.00 0.00 C ATOM 73 OH TYR A 5 9.925 8.234 -4.345 1.00 0.00 O ATOM 0 H TYR A 5 3.814 6.260 -2.750 1.00 0.00 H new ATOM 0 HA TYR A 5 5.120 6.255 -1.021 1.00 0.00 H new ATOM 0 HB2 TYR A 5 4.955 9.269 -0.974 1.00 0.00 H new ATOM 0 HB3 TYR A 5 5.874 8.345 0.197 1.00 0.00 H new ATOM 0 HD1 TYR A 5 6.393 10.308 -2.465 1.00 0.00 H new ATOM 0 HD2 TYR A 5 7.240 6.305 -1.296 1.00 0.00 H new ATOM 0 HE1 TYR A 5 8.316 10.267 -3.989 1.00 0.00 H new ATOM 0 HE2 TYR A 5 9.158 6.261 -2.818 1.00 0.00 H new ATOM 0 HH TYR A 5 10.365 7.360 -4.292 1.00 0.00 H new ATOM 83 N GLY A 6 2.337 6.760 -0.004 1.00 0.00 N ATOM 84 CA GLY A 6 1.416 6.540 1.073 1.00 0.00 C ATOM 85 C GLY A 6 1.288 5.064 1.338 1.00 0.00 C ATOM 86 O GLY A 6 1.615 4.246 0.455 1.00 0.00 O ATOM 0 H GLY A 6 1.937 6.654 -0.936 1.00 0.00 H new ATOM 0 HA2 GLY A 6 1.763 7.052 1.971 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.442 6.960 0.823 1.00 0.00 H new ATOM 90 N GLN A 7 0.831 4.705 2.514 1.00 0.00 N ATOM 91 CA GLN A 7 0.684 3.317 2.881 1.00 0.00 C ATOM 92 C GLN A 7 -0.644 2.812 2.346 1.00 0.00 C ATOM 93 O GLN A 7 -1.697 3.235 2.804 1.00 0.00 O ATOM 94 CB GLN A 7 0.751 3.155 4.405 1.00 0.00 C ATOM 95 CG GLN A 7 0.827 1.710 4.897 1.00 0.00 C ATOM 96 CD GLN A 7 0.886 1.616 6.414 1.00 0.00 C ATOM 97 OE1 GLN A 7 1.376 2.519 7.085 1.00 0.00 O ATOM 98 NE2 GLN A 7 0.438 0.517 6.958 1.00 0.00 N ATOM 0 H GLN A 7 0.552 5.364 3.241 1.00 0.00 H new ATOM 0 HA GLN A 7 1.497 2.733 2.450 1.00 0.00 H new ATOM 0 HB2 GLN A 7 1.622 3.695 4.775 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -0.128 3.627 4.845 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -0.042 1.160 4.535 1.00 0.00 H new ATOM 0 HG3 GLN A 7 1.708 1.230 4.471 1.00 0.00 H new ATOM 0 HE21 GLN A 7 0.036 -0.215 6.372 1.00 0.00 H new ATOM 0 HE22 GLN A 7 0.490 0.390 7.969 1.00 0.00 H new ATOM 107 N CYS A 8 -0.586 1.939 1.368 1.00 0.00 N ATOM 108 CA CYS A 8 -1.776 1.414 0.727 1.00 0.00 C ATOM 109 C CYS A 8 -2.520 0.455 1.618 1.00 0.00 C ATOM 110 O CYS A 8 -3.649 0.700 1.980 1.00 0.00 O ATOM 111 CB CYS A 8 -1.424 0.766 -0.605 1.00 0.00 C ATOM 112 SG CYS A 8 0.037 -0.326 -0.531 1.00 0.00 S ATOM 0 H CYS A 8 0.287 1.570 0.991 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.445 2.254 0.536 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.280 0.189 -0.955 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.244 1.548 -1.343 1.00 0.00 H new ATOM 117 N GLY A 9 -1.892 -0.634 1.982 1.00 0.00 N ATOM 118 CA GLY A 9 -2.558 -1.573 2.815 1.00 0.00 C ATOM 119 C GLY A 9 -1.729 -2.764 3.111 1.00 0.00 C ATOM 120 O GLY A 9 -1.681 -3.701 2.316 1.00 0.00 O ATOM 0 H GLY A 9 -0.939 -0.880 1.715 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -2.837 -1.088 3.751 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -3.482 -1.890 2.332 1.00 0.00 H new ATOM 124 N GLY A 10 -1.027 -2.701 4.205 1.00 0.00 N ATOM 125 CA GLY A 10 -0.274 -3.825 4.674 1.00 0.00 C ATOM 126 C GLY A 10 -1.045 -4.527 5.763 1.00 0.00 C ATOM 127 O GLY A 10 -2.242 -4.242 5.954 1.00 0.00 O ATOM 0 H GLY A 10 -0.961 -1.871 4.795 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.077 -4.513 3.852 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.693 -3.496 5.053 1.00 0.00 H new ATOM 131 N ILE A 11 -0.386 -5.392 6.500 1.00 0.00 N ATOM 132 CA ILE A 11 -1.022 -6.112 7.590 1.00 0.00 C ATOM 133 C ILE A 11 -1.465 -5.145 8.695 1.00 0.00 C ATOM 134 O ILE A 11 -0.641 -4.468 9.314 1.00 0.00 O ATOM 135 CB ILE A 11 -0.086 -7.206 8.182 1.00 0.00 C ATOM 136 CG1 ILE A 11 0.252 -8.254 7.109 1.00 0.00 C ATOM 137 CG2 ILE A 11 -0.722 -7.872 9.407 1.00 0.00 C ATOM 138 CD1 ILE A 11 1.208 -9.329 7.574 1.00 0.00 C ATOM 0 H ILE A 11 0.599 -5.618 6.366 1.00 0.00 H new ATOM 0 HA ILE A 11 -1.901 -6.608 7.179 1.00 0.00 H new ATOM 0 HB ILE A 11 0.838 -6.726 8.505 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -0.672 -8.725 6.773 1.00 0.00 H new ATOM 0 HG13 ILE A 11 0.684 -7.748 6.246 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -0.046 -8.632 9.800 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -0.908 -7.120 10.174 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -1.664 -8.338 9.119 1.00 0.00 H new ATOM 0 HD11 ILE A 11 1.394 -10.028 6.758 1.00 0.00 H new ATOM 0 HD12 ILE A 11 2.148 -8.871 7.882 1.00 0.00 H new ATOM 0 HD13 ILE A 11 0.772 -9.864 8.417 1.00 0.00 H new ATOM 150 N GLY A 12 -2.756 -5.058 8.904 1.00 0.00 N ATOM 151 CA GLY A 12 -3.274 -4.213 9.956 1.00 0.00 C ATOM 152 C GLY A 12 -3.845 -2.920 9.426 1.00 0.00 C ATOM 153 O GLY A 12 -4.357 -2.097 10.187 1.00 0.00 O ATOM 0 H GLY A 12 -3.464 -5.557 8.365 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -4.048 -4.752 10.503 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.477 -3.991 10.666 1.00 0.00 H new ATOM 157 N TYR A 13 -3.761 -2.727 8.133 1.00 0.00 N ATOM 158 CA TYR A 13 -4.283 -1.529 7.529 1.00 0.00 C ATOM 159 C TYR A 13 -5.693 -1.817 7.031 1.00 0.00 C ATOM 160 O TYR A 13 -5.885 -2.612 6.105 1.00 0.00 O ATOM 161 CB TYR A 13 -3.378 -1.086 6.377 1.00 0.00 C ATOM 162 CG TYR A 13 -3.625 0.323 5.859 1.00 0.00 C ATOM 163 CD1 TYR A 13 -2.769 1.354 6.203 1.00 0.00 C ATOM 164 CD2 TYR A 13 -4.692 0.617 5.024 1.00 0.00 C ATOM 165 CE1 TYR A 13 -2.962 2.633 5.732 1.00 0.00 C ATOM 166 CE2 TYR A 13 -4.896 1.901 4.552 1.00 0.00 C ATOM 167 CZ TYR A 13 -4.025 2.902 4.908 1.00 0.00 C ATOM 168 OH TYR A 13 -4.208 4.178 4.428 1.00 0.00 O ATOM 0 H TYR A 13 -3.336 -3.385 7.480 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.314 -0.720 8.259 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.341 -1.158 6.704 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.501 -1.786 5.550 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.932 1.151 6.855 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.375 -0.169 4.738 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -2.279 3.422 6.010 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.735 2.115 3.907 1.00 0.00 H new ATOM 0 HH TYR A 13 -5.005 4.202 3.858 1.00 0.00 H new ATOM 178 N SER A 14 -6.663 -1.208 7.650 1.00 0.00 N ATOM 179 CA SER A 14 -8.046 -1.435 7.309 1.00 0.00 C ATOM 180 C SER A 14 -8.672 -0.244 6.592 1.00 0.00 C ATOM 181 O SER A 14 -9.887 -0.210 6.367 1.00 0.00 O ATOM 182 CB SER A 14 -8.802 -1.768 8.578 1.00 0.00 C ATOM 183 OG SER A 14 -8.417 -0.878 9.628 1.00 0.00 O ATOM 0 H SER A 14 -6.522 -0.539 8.407 1.00 0.00 H new ATOM 0 HA SER A 14 -8.103 -2.268 6.609 1.00 0.00 H new ATOM 0 HB2 SER A 14 -9.875 -1.692 8.402 1.00 0.00 H new ATOM 0 HB3 SER A 14 -8.599 -2.798 8.871 1.00 0.00 H new ATOM 0 HG SER A 14 -8.913 -1.100 10.444 1.00 0.00 H new ATOM 189 N GLY A 15 -7.850 0.713 6.224 1.00 0.00 N ATOM 190 CA GLY A 15 -8.336 1.890 5.537 1.00 0.00 C ATOM 191 C GLY A 15 -8.386 1.697 4.024 1.00 0.00 C ATOM 192 O GLY A 15 -8.451 0.552 3.546 1.00 0.00 O ATOM 0 H GLY A 15 -6.843 0.700 6.388 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -9.333 2.136 5.903 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -7.692 2.737 5.772 1.00 0.00 H new ATOM 196 N PRO A 16 -8.355 2.787 3.249 1.00 0.00 N ATOM 197 CA PRO A 16 -8.399 2.720 1.793 1.00 0.00 C ATOM 198 C PRO A 16 -7.097 2.171 1.200 1.00 0.00 C ATOM 199 O PRO A 16 -6.049 2.831 1.229 1.00 0.00 O ATOM 200 CB PRO A 16 -8.621 4.169 1.363 1.00 0.00 C ATOM 201 CG PRO A 16 -8.082 4.989 2.480 1.00 0.00 C ATOM 202 CD PRO A 16 -8.272 4.181 3.733 1.00 0.00 C ATOM 0 HA PRO A 16 -9.179 2.044 1.442 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -8.104 4.387 0.428 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -9.679 4.374 1.198 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -7.028 5.216 2.321 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -8.606 5.942 2.550 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -7.440 4.315 4.424 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -9.178 4.474 4.264 1.00 0.00 H new ATOM 210 N THR A 17 -7.177 0.983 0.659 1.00 0.00 N ATOM 211 CA THR A 17 -6.032 0.303 0.114 1.00 0.00 C ATOM 212 C THR A 17 -5.874 0.581 -1.381 1.00 0.00 C ATOM 213 O THR A 17 -4.942 0.089 -2.023 1.00 0.00 O ATOM 214 CB THR A 17 -6.167 -1.216 0.363 1.00 0.00 C ATOM 215 OG1 THR A 17 -7.436 -1.676 -0.150 1.00 0.00 O ATOM 216 CG2 THR A 17 -6.114 -1.521 1.854 1.00 0.00 C ATOM 0 H THR A 17 -8.047 0.456 0.584 1.00 0.00 H new ATOM 0 HA THR A 17 -5.140 0.679 0.615 1.00 0.00 H new ATOM 0 HB THR A 17 -5.343 -1.721 -0.141 1.00 0.00 H new ATOM 0 HG1 THR A 17 -7.522 -2.640 0.006 1.00 0.00 H new ATOM 0 HG21 THR A 17 -6.211 -2.596 2.009 1.00 0.00 H new ATOM 0 HG22 THR A 17 -5.162 -1.180 2.262 1.00 0.00 H new ATOM 0 HG23 THR A 17 -6.931 -1.006 2.360 1.00 0.00 H new ATOM 224 N VAL A 18 -6.787 1.364 -1.926 1.00 0.00 N ATOM 225 CA VAL A 18 -6.775 1.702 -3.338 1.00 0.00 C ATOM 226 C VAL A 18 -5.829 2.874 -3.583 1.00 0.00 C ATOM 227 O VAL A 18 -6.058 3.979 -3.087 1.00 0.00 O ATOM 228 CB VAL A 18 -8.203 2.073 -3.842 1.00 0.00 C ATOM 229 CG1 VAL A 18 -8.204 2.388 -5.335 1.00 0.00 C ATOM 230 CG2 VAL A 18 -9.191 0.957 -3.535 1.00 0.00 C ATOM 0 H VAL A 18 -7.556 1.783 -1.404 1.00 0.00 H new ATOM 0 HA VAL A 18 -6.431 0.828 -3.891 1.00 0.00 H new ATOM 0 HB VAL A 18 -8.515 2.971 -3.309 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -9.215 2.642 -5.653 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -7.540 3.230 -5.530 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -7.858 1.517 -5.891 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -10.181 1.238 -3.896 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -8.871 0.041 -4.031 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -9.230 0.792 -2.458 1.00 0.00 H new ATOM 240 N CYS A 19 -4.777 2.627 -4.312 1.00 0.00 N ATOM 241 CA CYS A 19 -3.790 3.643 -4.643 1.00 0.00 C ATOM 242 C CYS A 19 -4.280 4.565 -5.763 1.00 0.00 C ATOM 243 O CYS A 19 -5.283 4.288 -6.429 1.00 0.00 O ATOM 244 CB CYS A 19 -2.465 2.994 -5.053 1.00 0.00 C ATOM 245 SG CYS A 19 -1.669 2.009 -3.747 1.00 0.00 S ATOM 0 H CYS A 19 -4.569 1.708 -4.702 1.00 0.00 H new ATOM 0 HA CYS A 19 -3.635 4.246 -3.748 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -2.641 2.353 -5.917 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -1.776 3.776 -5.372 1.00 0.00 H new ATOM 250 N ALA A 20 -3.574 5.667 -5.955 1.00 0.00 N ATOM 251 CA ALA A 20 -3.883 6.624 -6.995 1.00 0.00 C ATOM 252 C ALA A 20 -3.476 6.086 -8.370 1.00 0.00 C ATOM 253 O ALA A 20 -2.885 4.990 -8.489 1.00 0.00 O ATOM 254 CB ALA A 20 -3.195 7.955 -6.709 1.00 0.00 C ATOM 0 H ALA A 20 -2.765 5.921 -5.388 1.00 0.00 H new ATOM 0 HA ALA A 20 -4.961 6.786 -7.005 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -3.436 8.666 -7.499 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -3.541 8.345 -5.752 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -2.116 7.806 -6.671 1.00 0.00 H new ATOM 260 N SER A 21 -3.786 6.830 -9.389 1.00 0.00 N ATOM 261 CA SER A 21 -3.504 6.446 -10.741 1.00 0.00 C ATOM 262 C SER A 21 -1.993 6.462 -10.997 1.00 0.00 C ATOM 263 O SER A 21 -1.299 7.431 -10.658 1.00 0.00 O ATOM 264 CB SER A 21 -4.218 7.420 -11.650 1.00 0.00 C ATOM 265 OG SER A 21 -5.555 7.610 -11.185 1.00 0.00 O ATOM 0 H SER A 21 -4.249 7.735 -9.304 1.00 0.00 H new ATOM 0 HA SER A 21 -3.852 5.431 -10.933 1.00 0.00 H new ATOM 0 HB2 SER A 21 -3.689 8.373 -11.668 1.00 0.00 H new ATOM 0 HB3 SER A 21 -4.227 7.041 -12.672 1.00 0.00 H new ATOM 0 HG SER A 21 -6.019 8.243 -11.772 1.00 0.00 H new ATOM 271 N GLY A 22 -1.489 5.380 -11.536 1.00 0.00 N ATOM 272 CA GLY A 22 -0.080 5.282 -11.839 1.00 0.00 C ATOM 273 C GLY A 22 0.712 4.688 -10.700 1.00 0.00 C ATOM 274 O GLY A 22 1.928 4.536 -10.799 1.00 0.00 O ATOM 0 H GLY A 22 -2.034 4.552 -11.775 1.00 0.00 H new ATOM 0 HA2 GLY A 22 0.056 4.670 -12.731 1.00 0.00 H new ATOM 0 HA3 GLY A 22 0.309 6.273 -12.071 1.00 0.00 H new ATOM 278 N THR A 23 0.032 4.361 -9.615 1.00 0.00 N ATOM 279 CA THR A 23 0.691 3.790 -8.464 1.00 0.00 C ATOM 280 C THR A 23 0.068 2.460 -8.092 1.00 0.00 C ATOM 281 O THR A 23 -1.161 2.290 -8.177 1.00 0.00 O ATOM 282 CB THR A 23 0.664 4.750 -7.240 1.00 0.00 C ATOM 283 OG1 THR A 23 -0.684 5.121 -6.910 1.00 0.00 O ATOM 284 CG2 THR A 23 1.466 6.001 -7.514 1.00 0.00 C ATOM 0 H THR A 23 -0.975 4.483 -9.511 1.00 0.00 H new ATOM 0 HA THR A 23 1.733 3.631 -8.741 1.00 0.00 H new ATOM 0 HB THR A 23 1.108 4.216 -6.400 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.273 4.919 -7.667 1.00 0.00 H new ATOM 0 HG21 THR A 23 1.430 6.654 -6.642 1.00 0.00 H new ATOM 0 HG22 THR A 23 2.501 5.731 -7.723 1.00 0.00 H new ATOM 0 HG23 THR A 23 1.046 6.521 -8.375 1.00 0.00 H new ATOM 292 N THR A 24 0.892 1.528 -7.702 1.00 0.00 N ATOM 293 CA THR A 24 0.446 0.227 -7.294 1.00 0.00 C ATOM 294 C THR A 24 0.835 -0.025 -5.849 1.00 0.00 C ATOM 295 O THR A 24 1.780 0.577 -5.349 1.00 0.00 O ATOM 296 CB THR A 24 1.035 -0.874 -8.201 1.00 0.00 C ATOM 297 OG1 THR A 24 2.467 -0.696 -8.345 1.00 0.00 O ATOM 298 CG2 THR A 24 0.372 -0.860 -9.570 1.00 0.00 C ATOM 0 H THR A 24 1.903 1.653 -7.658 1.00 0.00 H new ATOM 0 HA THR A 24 -0.640 0.196 -7.386 1.00 0.00 H new ATOM 0 HB THR A 24 0.841 -1.838 -7.731 1.00 0.00 H new ATOM 0 HG1 THR A 24 2.766 0.033 -7.762 1.00 0.00 H new ATOM 0 HG21 THR A 24 0.804 -1.645 -10.191 1.00 0.00 H new ATOM 0 HG22 THR A 24 -0.698 -1.034 -9.458 1.00 0.00 H new ATOM 0 HG23 THR A 24 0.535 0.108 -10.043 1.00 0.00 H new ATOM 306 N CYS A 25 0.115 -0.871 -5.184 1.00 0.00 N ATOM 307 CA CYS A 25 0.422 -1.183 -3.809 1.00 0.00 C ATOM 308 C CYS A 25 1.571 -2.186 -3.762 1.00 0.00 C ATOM 309 O CYS A 25 1.401 -3.362 -4.102 1.00 0.00 O ATOM 310 CB CYS A 25 -0.826 -1.726 -3.085 1.00 0.00 C ATOM 311 SG CYS A 25 -0.593 -2.085 -1.303 1.00 0.00 S ATOM 0 H CYS A 25 -0.693 -1.364 -5.564 1.00 0.00 H new ATOM 0 HA CYS A 25 0.730 -0.275 -3.291 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.633 -1.002 -3.192 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.149 -2.639 -3.585 1.00 0.00 H new ATOM 316 N GLN A 26 2.751 -1.708 -3.420 1.00 0.00 N ATOM 317 CA GLN A 26 3.910 -2.556 -3.338 1.00 0.00 C ATOM 318 C GLN A 26 4.236 -2.820 -1.884 1.00 0.00 C ATOM 319 O GLN A 26 4.345 -1.890 -1.074 1.00 0.00 O ATOM 320 CB GLN A 26 5.104 -1.940 -4.080 1.00 0.00 C ATOM 321 CG GLN A 26 4.834 -1.695 -5.566 1.00 0.00 C ATOM 322 CD GLN A 26 6.051 -1.197 -6.329 1.00 0.00 C ATOM 323 OE1 GLN A 26 7.197 -1.531 -6.001 1.00 0.00 O ATOM 324 NE2 GLN A 26 5.822 -0.377 -7.327 1.00 0.00 N ATOM 0 H GLN A 26 2.927 -0.729 -3.194 1.00 0.00 H new ATOM 0 HA GLN A 26 3.692 -3.505 -3.827 1.00 0.00 H new ATOM 0 HB2 GLN A 26 5.369 -0.995 -3.606 1.00 0.00 H new ATOM 0 HB3 GLN A 26 5.965 -2.600 -3.979 1.00 0.00 H new ATOM 0 HG2 GLN A 26 4.484 -2.621 -6.021 1.00 0.00 H new ATOM 0 HG3 GLN A 26 4.029 -0.967 -5.666 1.00 0.00 H new ATOM 0 HE21 GLN A 26 4.864 -0.124 -7.569 1.00 0.00 H new ATOM 0 HE22 GLN A 26 6.602 0.007 -7.861 1.00 0.00 H new ATOM 333 N VAL A 27 4.370 -4.069 -1.546 1.00 0.00 N ATOM 334 CA VAL A 27 4.615 -4.466 -0.180 1.00 0.00 C ATOM 335 C VAL A 27 6.099 -4.404 0.120 1.00 0.00 C ATOM 336 O VAL A 27 6.867 -5.262 -0.322 1.00 0.00 O ATOM 337 CB VAL A 27 4.073 -5.891 0.105 1.00 0.00 C ATOM 338 CG1 VAL A 27 4.326 -6.300 1.542 1.00 0.00 C ATOM 339 CG2 VAL A 27 2.592 -5.969 -0.209 1.00 0.00 C ATOM 0 H VAL A 27 4.313 -4.845 -2.205 1.00 0.00 H new ATOM 0 HA VAL A 27 4.084 -3.771 0.471 1.00 0.00 H new ATOM 0 HB VAL A 27 4.608 -6.585 -0.543 1.00 0.00 H new ATOM 0 HG11 VAL A 27 3.934 -7.303 1.709 1.00 0.00 H new ATOM 0 HG12 VAL A 27 5.398 -6.291 1.739 1.00 0.00 H new ATOM 0 HG13 VAL A 27 3.828 -5.600 2.213 1.00 0.00 H new ATOM 0 HG21 VAL A 27 2.229 -6.976 -0.003 1.00 0.00 H new ATOM 0 HG22 VAL A 27 2.051 -5.254 0.411 1.00 0.00 H new ATOM 0 HG23 VAL A 27 2.430 -5.733 -1.261 1.00 0.00 H new ATOM 349 N LEU A 28 6.500 -3.376 0.830 1.00 0.00 N ATOM 350 CA LEU A 28 7.889 -3.205 1.190 1.00 0.00 C ATOM 351 C LEU A 28 8.188 -4.038 2.422 1.00 0.00 C ATOM 352 O LEU A 28 9.206 -4.738 2.498 1.00 0.00 O ATOM 353 CB LEU A 28 8.196 -1.728 1.500 1.00 0.00 C ATOM 354 CG LEU A 28 7.787 -0.687 0.444 1.00 0.00 C ATOM 355 CD1 LEU A 28 8.242 0.696 0.864 1.00 0.00 C ATOM 356 CD2 LEU A 28 8.349 -1.026 -0.919 1.00 0.00 C ATOM 0 H LEU A 28 5.881 -2.641 1.172 1.00 0.00 H new ATOM 0 HA LEU A 28 8.508 -3.525 0.352 1.00 0.00 H new ATOM 0 HB2 LEU A 28 7.702 -1.470 2.437 1.00 0.00 H new ATOM 0 HB3 LEU A 28 9.269 -1.634 1.668 1.00 0.00 H new ATOM 0 HG LEU A 28 6.700 -0.701 0.371 1.00 0.00 H new ATOM 0 HD11 LEU A 28 7.946 1.422 0.107 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.782 0.957 1.817 1.00 0.00 H new ATOM 0 HD13 LEU A 28 9.327 0.705 0.971 1.00 0.00 H new ATOM 0 HD21 LEU A 28 8.039 -0.269 -1.639 1.00 0.00 H new ATOM 0 HD22 LEU A 28 9.437 -1.054 -0.867 1.00 0.00 H new ATOM 0 HD23 LEU A 28 7.976 -2.000 -1.234 1.00 0.00 H new ATOM 368 N ASN A 29 7.288 -3.961 3.372 1.00 0.00 N ATOM 369 CA ASN A 29 7.400 -4.640 4.650 1.00 0.00 C ATOM 370 C ASN A 29 6.044 -5.290 4.917 1.00 0.00 C ATOM 371 O ASN A 29 5.084 -4.944 4.238 1.00 0.00 O ATOM 372 CB ASN A 29 7.703 -3.613 5.765 1.00 0.00 C ATOM 373 CG ASN A 29 8.962 -2.790 5.564 1.00 0.00 C ATOM 374 OD1 ASN A 29 9.944 -3.244 4.977 1.00 0.00 O ATOM 375 ND2 ASN A 29 8.943 -1.583 6.054 1.00 0.00 N ATOM 0 H ASN A 29 6.434 -3.411 3.280 1.00 0.00 H new ATOM 0 HA ASN A 29 8.203 -5.377 4.634 1.00 0.00 H new ATOM 0 HB2 ASN A 29 6.855 -2.934 5.851 1.00 0.00 H new ATOM 0 HB3 ASN A 29 7.784 -4.144 6.713 1.00 0.00 H new ATOM 0 HD21 ASN A 29 9.760 -0.980 5.957 1.00 0.00 H new ATOM 0 HD22 ASN A 29 8.111 -1.241 6.534 1.00 0.00 H new ATOM 382 N PRO A 30 5.909 -6.213 5.900 1.00 0.00 N ATOM 383 CA PRO A 30 4.633 -6.904 6.151 1.00 0.00 C ATOM 384 C PRO A 30 3.490 -5.939 6.486 1.00 0.00 C ATOM 385 O PRO A 30 2.377 -6.061 5.957 1.00 0.00 O ATOM 386 CB PRO A 30 4.929 -7.804 7.358 1.00 0.00 C ATOM 387 CG PRO A 30 6.405 -7.955 7.370 1.00 0.00 C ATOM 388 CD PRO A 30 6.960 -6.674 6.824 1.00 0.00 C ATOM 0 HA PRO A 30 4.300 -7.447 5.266 1.00 0.00 H new ATOM 0 HB2 PRO A 30 4.571 -7.354 8.284 1.00 0.00 H new ATOM 0 HB3 PRO A 30 4.434 -8.770 7.261 1.00 0.00 H new ATOM 0 HG2 PRO A 30 6.770 -8.138 8.381 1.00 0.00 H new ATOM 0 HG3 PRO A 30 6.715 -8.804 6.761 1.00 0.00 H new ATOM 0 HD2 PRO A 30 7.147 -5.948 7.615 1.00 0.00 H new ATOM 0 HD3 PRO A 30 7.907 -6.834 6.308 1.00 0.00 H new ATOM 396 N TYR A 31 3.765 -4.961 7.323 1.00 0.00 N ATOM 397 CA TYR A 31 2.730 -4.039 7.724 1.00 0.00 C ATOM 398 C TYR A 31 2.769 -2.798 6.843 1.00 0.00 C ATOM 399 O TYR A 31 1.748 -2.142 6.626 1.00 0.00 O ATOM 400 CB TYR A 31 2.917 -3.630 9.199 1.00 0.00 C ATOM 401 CG TYR A 31 2.985 -4.791 10.185 1.00 0.00 C ATOM 402 CD1 TYR A 31 4.185 -5.449 10.444 1.00 0.00 C ATOM 403 CD2 TYR A 31 1.858 -5.216 10.861 1.00 0.00 C ATOM 404 CE1 TYR A 31 4.247 -6.494 11.340 1.00 0.00 C ATOM 405 CE2 TYR A 31 1.912 -6.261 11.760 1.00 0.00 C ATOM 406 CZ TYR A 31 3.108 -6.895 11.995 1.00 0.00 C ATOM 407 OH TYR A 31 3.159 -7.942 12.885 1.00 0.00 O ATOM 0 H TYR A 31 4.683 -4.787 7.732 1.00 0.00 H new ATOM 0 HA TYR A 31 1.764 -4.532 7.612 1.00 0.00 H new ATOM 0 HB2 TYR A 31 3.833 -3.045 9.285 1.00 0.00 H new ATOM 0 HB3 TYR A 31 2.094 -2.976 9.487 1.00 0.00 H new ATOM 0 HD1 TYR A 31 5.083 -5.134 9.933 1.00 0.00 H new ATOM 0 HD2 TYR A 31 0.915 -4.720 10.682 1.00 0.00 H new ATOM 0 HE1 TYR A 31 5.186 -6.995 11.526 1.00 0.00 H new ATOM 0 HE2 TYR A 31 1.018 -6.579 12.277 1.00 0.00 H new ATOM 0 HH TYR A 31 2.267 -8.096 13.261 1.00 0.00 H new ATOM 417 N TYR A 32 3.931 -2.502 6.283 1.00 0.00 N ATOM 418 CA TYR A 32 4.048 -1.333 5.456 1.00 0.00 C ATOM 419 C TYR A 32 4.052 -1.685 3.978 1.00 0.00 C ATOM 420 O TYR A 32 4.989 -2.297 3.462 1.00 0.00 O ATOM 421 CB TYR A 32 5.284 -0.496 5.809 1.00 0.00 C ATOM 422 CG TYR A 32 5.291 0.855 5.120 1.00 0.00 C ATOM 423 CD1 TYR A 32 4.506 1.890 5.600 1.00 0.00 C ATOM 424 CD2 TYR A 32 6.064 1.089 3.990 1.00 0.00 C ATOM 425 CE1 TYR A 32 4.485 3.119 4.983 1.00 0.00 C ATOM 426 CE2 TYR A 32 6.053 2.322 3.364 1.00 0.00 C ATOM 427 CZ TYR A 32 5.254 3.335 3.867 1.00 0.00 C ATOM 428 OH TYR A 32 5.225 4.569 3.250 1.00 0.00 O ATOM 0 H TYR A 32 4.786 -3.049 6.388 1.00 0.00 H new ATOM 0 HA TYR A 32 3.165 -0.726 5.659 1.00 0.00 H new ATOM 0 HB2 TYR A 32 5.322 -0.349 6.888 1.00 0.00 H new ATOM 0 HB3 TYR A 32 6.183 -1.046 5.530 1.00 0.00 H new ATOM 0 HD1 TYR A 32 3.897 1.729 6.477 1.00 0.00 H new ATOM 0 HD2 TYR A 32 6.682 0.297 3.595 1.00 0.00 H new ATOM 0 HE1 TYR A 32 3.865 3.912 5.376 1.00 0.00 H new ATOM 0 HE2 TYR A 32 6.663 2.494 2.489 1.00 0.00 H new ATOM 0 HH TYR A 32 5.041 5.264 3.916 1.00 0.00 H new ATOM 438 N SER A 33 3.046 -1.267 3.309 1.00 0.00 N ATOM 439 CA SER A 33 2.941 -1.417 1.897 1.00 0.00 C ATOM 440 C SER A 33 2.752 -0.019 1.350 1.00 0.00 C ATOM 441 O SER A 33 2.020 0.762 1.953 1.00 0.00 O ATOM 442 CB SER A 33 1.758 -2.325 1.584 1.00 0.00 C ATOM 443 OG SER A 33 1.883 -3.552 2.293 1.00 0.00 O ATOM 0 H SER A 33 2.247 -0.797 3.734 1.00 0.00 H new ATOM 0 HA SER A 33 3.820 -1.877 1.446 1.00 0.00 H new ATOM 0 HB2 SER A 33 0.827 -1.830 1.859 1.00 0.00 H new ATOM 0 HB3 SER A 33 1.711 -2.518 0.512 1.00 0.00 H new ATOM 0 HG SER A 33 1.118 -4.128 2.087 1.00 0.00 H new ATOM 449 N GLN A 34 3.390 0.309 0.266 1.00 0.00 N ATOM 450 CA GLN A 34 3.406 1.675 -0.203 1.00 0.00 C ATOM 451 C GLN A 34 2.915 1.773 -1.639 1.00 0.00 C ATOM 452 O GLN A 34 3.159 0.874 -2.446 1.00 0.00 O ATOM 453 CB GLN A 34 4.835 2.214 -0.072 1.00 0.00 C ATOM 454 CG GLN A 34 5.022 3.664 -0.459 1.00 0.00 C ATOM 455 CD GLN A 34 6.438 4.136 -0.222 1.00 0.00 C ATOM 456 OE1 GLN A 34 7.288 4.045 -1.088 1.00 0.00 O ATOM 457 NE2 GLN A 34 6.703 4.637 0.942 1.00 0.00 N ATOM 0 H GLN A 34 3.910 -0.348 -0.316 1.00 0.00 H new ATOM 0 HA GLN A 34 2.727 2.276 0.403 1.00 0.00 H new ATOM 0 HB2 GLN A 34 5.159 2.087 0.961 1.00 0.00 H new ATOM 0 HB3 GLN A 34 5.493 1.603 -0.690 1.00 0.00 H new ATOM 0 HG2 GLN A 34 4.768 3.794 -1.511 1.00 0.00 H new ATOM 0 HG3 GLN A 34 4.333 4.284 0.114 1.00 0.00 H new ATOM 0 HE21 GLN A 34 5.970 4.701 1.649 1.00 0.00 H new ATOM 0 HE22 GLN A 34 7.645 4.968 1.152 1.00 0.00 H new ATOM 466 N CYS A 35 2.186 2.830 -1.934 1.00 0.00 N ATOM 467 CA CYS A 35 1.728 3.082 -3.281 1.00 0.00 C ATOM 468 C CYS A 35 2.861 3.622 -4.122 1.00 0.00 C ATOM 469 O CYS A 35 3.303 4.783 -3.951 1.00 0.00 O ATOM 470 CB CYS A 35 0.545 4.043 -3.305 1.00 0.00 C ATOM 471 SG CYS A 35 -0.930 3.409 -2.470 1.00 0.00 S ATOM 0 H CYS A 35 1.897 3.532 -1.252 1.00 0.00 H new ATOM 0 HA CYS A 35 1.389 2.135 -3.700 1.00 0.00 H new ATOM 0 HB2 CYS A 35 0.842 4.981 -2.836 1.00 0.00 H new ATOM 0 HB3 CYS A 35 0.295 4.270 -4.341 1.00 0.00 H new ATOM 476 N LEU A 36 3.342 2.782 -4.986 1.00 0.00 N ATOM 477 CA LEU A 36 4.417 3.079 -5.877 1.00 0.00 C ATOM 478 C LEU A 36 3.983 2.772 -7.284 1.00 0.00 C ATOM 479 O LEU A 36 3.911 3.696 -8.087 1.00 0.00 O ATOM 480 CB LEU A 36 5.674 2.297 -5.500 1.00 0.00 C ATOM 481 CG LEU A 36 6.325 2.674 -4.169 1.00 0.00 C ATOM 482 CD1 LEU A 36 7.449 1.713 -3.833 1.00 0.00 C ATOM 483 CD2 LEU A 36 6.861 4.097 -4.233 1.00 0.00 C ATOM 484 OXT LEU A 36 3.613 1.599 -7.571 1.00 0.00 O ATOM 0 H LEU A 36 2.981 1.834 -5.093 1.00 0.00 H new ATOM 0 HA LEU A 36 4.668 4.137 -5.803 1.00 0.00 H new ATOM 0 HB2 LEU A 36 5.423 1.237 -5.471 1.00 0.00 H new ATOM 0 HB3 LEU A 36 6.411 2.429 -6.292 1.00 0.00 H new ATOM 0 HG LEU A 36 5.569 2.612 -3.386 1.00 0.00 H new ATOM 0 HD11 LEU A 36 7.900 1.998 -2.882 1.00 0.00 H new ATOM 0 HD12 LEU A 36 7.052 0.701 -3.757 1.00 0.00 H new ATOM 0 HD13 LEU A 36 8.205 1.748 -4.618 1.00 0.00 H new ATOM 0 HD21 LEU A 36 7.323 4.355 -3.280 1.00 0.00 H new ATOM 0 HD22 LEU A 36 7.604 4.171 -5.028 1.00 0.00 H new ATOM 0 HD23 LEU A 36 6.041 4.786 -4.438 1.00 0.00 H new