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 -30:sc= -2.31! USER MOD Set 1.2: A 34 GLN : amide:sc= -3.06! C(o=-5.4!,f=-10!) USER MOD Set 2.1: A 2 GLN : amide:sc= -1.28 X(o=-2.1,f=-1.9) USER MOD Set 2.2: A 13 TYR OH : rot 171:sc= -0.867 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 HIS : no HD1:sc= -2.72 K(o=-2.7,f=-2.1) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= 0.0506 K(o=0.051,f=-0.87) USER MOD Single : A 14 SER OG : rot 83:sc= 1.08 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 53:sc= 0.546 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= -0.0246 K(o=-0.025,f=-1.5!) USER MOD Single : A 29 ASN : amide:sc= -7.1! C(o=-7.1!,f=-3.4!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= -0.565 USER MOD ----------------------------------------------------------------- ATOM 17 N GLN A 2 -6.512 4.488 0.674 1.00 0.00 N ATOM 18 CA GLN A 2 -5.874 4.079 -0.608 1.00 0.00 C ATOM 19 C GLN A 2 -6.885 3.331 -1.479 1.00 0.00 C ATOM 20 O GLN A 2 -8.065 3.331 -1.193 1.00 0.00 O ATOM 21 CB GLN A 2 -4.680 3.167 -0.306 1.00 0.00 C ATOM 22 CG GLN A 2 -3.536 3.481 -1.281 1.00 0.00 C ATOM 23 CD GLN A 2 -2.943 4.853 -0.953 1.00 0.00 C ATOM 24 OE1 GLN A 2 -2.822 5.232 0.195 1.00 0.00 O ATOM 25 NE2 GLN A 2 -2.563 5.627 -1.932 1.00 0.00 N ATOM 0 HA GLN A 2 -5.534 4.966 -1.143 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -4.347 3.314 0.721 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -4.975 2.122 -0.399 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -2.765 2.714 -1.211 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -3.905 3.469 -2.306 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -2.662 5.314 -2.898 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -2.167 6.545 -1.732 1.00 0.00 H new ATOM 34 N SER A 3 -6.399 2.715 -2.523 1.00 0.00 N ATOM 35 CA SER A 3 -7.302 1.974 -3.433 1.00 0.00 C ATOM 36 C SER A 3 -6.745 0.582 -3.734 1.00 0.00 C ATOM 37 O SER A 3 -5.585 0.309 -3.497 1.00 0.00 O ATOM 38 CB SER A 3 -7.392 2.749 -4.733 1.00 0.00 C ATOM 39 OG SER A 3 -6.341 3.700 -4.641 1.00 0.00 O ATOM 0 H SER A 3 -5.412 2.696 -2.781 1.00 0.00 H new ATOM 0 HA SER A 3 -8.280 1.866 -2.963 1.00 0.00 H new ATOM 0 HB2 SER A 3 -7.265 2.096 -5.596 1.00 0.00 H new ATOM 0 HB3 SER A 3 -8.362 3.235 -4.841 1.00 0.00 H new ATOM 0 HG SER A 3 -6.325 4.250 -5.452 1.00 0.00 H new ATOM 45 N HIS A 4 -7.588 -0.269 -4.246 1.00 0.00 N ATOM 46 CA HIS A 4 -7.120 -1.633 -4.599 1.00 0.00 C ATOM 47 C HIS A 4 -5.893 -1.496 -5.510 1.00 0.00 C ATOM 48 O HIS A 4 -5.840 -0.600 -6.329 1.00 0.00 O ATOM 49 CB HIS A 4 -8.262 -2.351 -5.338 1.00 0.00 C ATOM 50 CG HIS A 4 -7.921 -3.828 -5.595 1.00 0.00 C ATOM 51 ND1 HIS A 4 -8.582 -4.581 -6.346 1.00 0.00 N ATOM 52 CD2 HIS A 4 -6.909 -4.629 -5.079 1.00 0.00 C ATOM 53 CE1 HIS A 4 -8.105 -5.758 -6.361 1.00 0.00 C ATOM 54 NE2 HIS A 4 -7.035 -5.881 -5.583 1.00 0.00 N ATOM 0 H HIS A 4 -8.573 -0.080 -4.433 1.00 0.00 H new ATOM 0 HA HIS A 4 -6.847 -2.206 -3.713 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -9.177 -2.284 -4.750 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -8.456 -1.850 -6.287 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -6.145 -4.306 -4.388 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -8.522 -6.568 -6.941 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -6.458 -6.704 -5.410 1.00 0.00 H new ATOM 62 N TYR A 5 -4.924 -2.357 -5.333 1.00 0.00 N ATOM 63 CA TYR A 5 -3.690 -2.258 -6.170 1.00 0.00 C ATOM 64 C TYR A 5 -3.048 -0.884 -5.982 1.00 0.00 C ATOM 65 O TYR A 5 -2.307 -0.417 -6.826 1.00 0.00 O ATOM 66 CB TYR A 5 -4.020 -2.484 -7.654 1.00 0.00 C ATOM 67 CG TYR A 5 -4.211 -3.971 -7.910 1.00 0.00 C ATOM 68 CD1 TYR A 5 -3.116 -4.795 -7.970 1.00 0.00 C ATOM 69 CD2 TYR A 5 -5.469 -4.509 -8.087 1.00 0.00 C ATOM 70 CE1 TYR A 5 -3.264 -6.145 -8.203 1.00 0.00 C ATOM 71 CE2 TYR A 5 -5.622 -5.860 -8.322 1.00 0.00 C ATOM 72 CZ TYR A 5 -4.519 -6.689 -8.382 1.00 0.00 C ATOM 73 OH TYR A 5 -4.666 -8.039 -8.619 1.00 0.00 O ATOM 0 H TYR A 5 -4.932 -3.117 -4.653 1.00 0.00 H new ATOM 0 HA TYR A 5 -2.991 -3.031 -5.852 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -4.924 -1.939 -7.924 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -3.216 -2.097 -8.280 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -2.128 -4.381 -7.833 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -6.338 -3.870 -8.041 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -2.392 -6.781 -8.246 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -6.611 -6.272 -8.460 1.00 0.00 H new ATOM 0 HH TYR A 5 -5.617 -8.252 -8.720 1.00 0.00 H new ATOM 83 N GLY A 6 -3.354 -0.269 -4.867 1.00 0.00 N ATOM 84 CA GLY A 6 -2.776 1.065 -4.572 1.00 0.00 C ATOM 85 C GLY A 6 -1.578 0.930 -3.617 1.00 0.00 C ATOM 86 O GLY A 6 -1.498 -0.007 -2.848 1.00 0.00 O ATOM 0 H GLY A 6 -3.980 -0.638 -4.152 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -2.459 1.544 -5.498 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -3.535 1.707 -4.125 1.00 0.00 H new ATOM 90 N GLN A 7 -0.679 1.868 -3.689 1.00 0.00 N ATOM 91 CA GLN A 7 0.519 1.808 -2.802 1.00 0.00 C ATOM 92 C GLN A 7 0.197 2.351 -1.404 1.00 0.00 C ATOM 93 O GLN A 7 -0.108 3.518 -1.248 1.00 0.00 O ATOM 94 CB GLN A 7 1.617 2.662 -3.421 1.00 0.00 C ATOM 95 CG GLN A 7 2.815 2.668 -2.482 1.00 0.00 C ATOM 96 CD GLN A 7 4.053 3.123 -3.244 1.00 0.00 C ATOM 97 OE1 GLN A 7 3.967 3.729 -4.294 1.00 0.00 O ATOM 98 NE2 GLN A 7 5.221 2.849 -2.750 1.00 0.00 N ATOM 0 H GLN A 7 -0.718 2.670 -4.318 1.00 0.00 H new ATOM 0 HA GLN A 7 0.836 0.770 -2.704 1.00 0.00 H new ATOM 0 HB2 GLN A 7 1.902 2.264 -4.395 1.00 0.00 H new ATOM 0 HB3 GLN A 7 1.259 3.679 -3.584 1.00 0.00 H new ATOM 0 HG2 GLN A 7 2.628 3.334 -1.640 1.00 0.00 H new ATOM 0 HG3 GLN A 7 2.974 1.671 -2.071 1.00 0.00 H new ATOM 0 HE21 GLN A 7 5.296 2.341 -1.869 1.00 0.00 H new ATOM 0 HE22 GLN A 7 6.065 3.142 -3.243 1.00 0.00 H new ATOM 107 N CYS A 8 0.271 1.494 -0.411 1.00 0.00 N ATOM 108 CA CYS A 8 -0.011 1.951 0.967 1.00 0.00 C ATOM 109 C CYS A 8 1.273 2.331 1.685 1.00 0.00 C ATOM 110 O CYS A 8 1.275 3.204 2.530 1.00 0.00 O ATOM 111 CB CYS A 8 -0.685 0.823 1.742 1.00 0.00 C ATOM 112 SG CYS A 8 -0.212 -0.889 1.353 1.00 0.00 S ATOM 0 H CYS A 8 0.513 0.508 -0.505 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.661 2.824 0.914 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.495 0.988 2.803 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.761 0.913 1.593 1.00 0.00 H new ATOM 117 N GLY A 9 2.346 1.675 1.341 1.00 0.00 N ATOM 118 CA GLY A 9 3.622 1.994 2.030 1.00 0.00 C ATOM 119 C GLY A 9 4.845 1.710 1.153 1.00 0.00 C ATOM 120 O GLY A 9 4.723 1.364 -0.005 1.00 0.00 O ATOM 0 H GLY A 9 2.394 0.947 0.628 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.622 3.045 2.320 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.692 1.410 2.947 1.00 0.00 H new ATOM 124 N GLY A 10 5.998 1.862 1.748 1.00 0.00 N ATOM 125 CA GLY A 10 7.259 1.636 1.006 1.00 0.00 C ATOM 126 C GLY A 10 8.069 2.937 0.954 1.00 0.00 C ATOM 127 O GLY A 10 7.546 3.970 0.599 1.00 0.00 O ATOM 0 H GLY A 10 6.115 2.135 2.724 1.00 0.00 H new ATOM 0 HA2 GLY A 10 7.842 0.853 1.491 1.00 0.00 H new ATOM 0 HA3 GLY A 10 7.041 1.292 -0.005 1.00 0.00 H new ATOM 131 N ILE A 11 9.319 2.861 1.325 1.00 0.00 N ATOM 132 CA ILE A 11 10.163 4.092 1.310 1.00 0.00 C ATOM 133 C ILE A 11 9.866 4.928 0.066 1.00 0.00 C ATOM 134 O ILE A 11 9.433 4.412 -0.947 1.00 0.00 O ATOM 135 CB ILE A 11 11.635 3.685 1.331 1.00 0.00 C ATOM 136 CG1 ILE A 11 11.941 3.065 2.702 1.00 0.00 C ATOM 137 CG2 ILE A 11 12.518 4.925 1.123 1.00 0.00 C ATOM 138 CD1 ILE A 11 13.334 2.430 2.695 1.00 0.00 C ATOM 0 H ILE A 11 9.789 2.010 1.635 1.00 0.00 H new ATOM 0 HA ILE A 11 9.936 4.697 2.188 1.00 0.00 H new ATOM 0 HB ILE A 11 11.838 2.968 0.535 1.00 0.00 H new ATOM 0 HG12 ILE A 11 11.886 3.830 3.476 1.00 0.00 H new ATOM 0 HG13 ILE A 11 11.191 2.312 2.944 1.00 0.00 H new ATOM 0 HG21 ILE A 11 13.568 4.631 1.139 1.00 0.00 H new ATOM 0 HG22 ILE A 11 12.283 5.382 0.162 1.00 0.00 H new ATOM 0 HG23 ILE A 11 12.331 5.643 1.921 1.00 0.00 H new ATOM 0 HD11 ILE A 11 13.540 1.994 3.672 1.00 0.00 H new ATOM 0 HD12 ILE A 11 13.375 1.651 1.934 1.00 0.00 H new ATOM 0 HD13 ILE A 11 14.080 3.193 2.474 1.00 0.00 H new ATOM 150 N GLY A 12 10.106 6.200 0.170 1.00 0.00 N ATOM 151 CA GLY A 12 9.823 7.089 -0.980 1.00 0.00 C ATOM 152 C GLY A 12 8.320 7.419 -1.055 1.00 0.00 C ATOM 153 O GLY A 12 7.909 8.298 -1.787 1.00 0.00 O ATOM 0 H GLY A 12 10.484 6.660 0.998 1.00 0.00 H new ATOM 0 HA2 GLY A 12 10.398 8.010 -0.885 1.00 0.00 H new ATOM 0 HA3 GLY A 12 10.142 6.608 -1.905 1.00 0.00 H new ATOM 157 N TYR A 13 7.536 6.703 -0.285 1.00 0.00 N ATOM 158 CA TYR A 13 6.061 6.955 -0.293 1.00 0.00 C ATOM 159 C TYR A 13 5.704 8.049 0.713 1.00 0.00 C ATOM 160 O TYR A 13 6.270 8.120 1.786 1.00 0.00 O ATOM 161 CB TYR A 13 5.332 5.660 0.089 1.00 0.00 C ATOM 162 CG TYR A 13 3.823 5.814 -0.160 1.00 0.00 C ATOM 163 CD1 TYR A 13 3.339 5.955 -1.442 1.00 0.00 C ATOM 164 CD2 TYR A 13 2.925 5.813 0.898 1.00 0.00 C ATOM 165 CE1 TYR A 13 1.985 6.087 -1.671 1.00 0.00 C ATOM 166 CE2 TYR A 13 1.575 5.945 0.665 1.00 0.00 C ATOM 167 CZ TYR A 13 1.093 6.085 -0.619 1.00 0.00 C ATOM 168 OH TYR A 13 -0.262 6.215 -0.847 1.00 0.00 O ATOM 0 H TYR A 13 7.850 5.963 0.342 1.00 0.00 H new ATOM 0 HA TYR A 13 5.759 7.279 -1.289 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.722 4.827 -0.496 1.00 0.00 H new ATOM 0 HB3 TYR A 13 5.514 5.426 1.138 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.026 5.962 -2.275 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.288 5.708 1.910 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.621 6.193 -2.682 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.886 5.939 1.497 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.751 6.053 -0.013 1.00 0.00 H new ATOM 178 N SER A 14 4.771 8.879 0.340 1.00 0.00 N ATOM 179 CA SER A 14 4.347 9.978 1.253 1.00 0.00 C ATOM 180 C SER A 14 2.829 10.122 1.212 1.00 0.00 C ATOM 181 O SER A 14 2.309 11.184 0.926 1.00 0.00 O ATOM 182 CB SER A 14 4.990 11.286 0.792 1.00 0.00 C ATOM 183 OG SER A 14 4.261 11.638 -0.376 1.00 0.00 O ATOM 0 H SER A 14 4.284 8.845 -0.556 1.00 0.00 H new ATOM 0 HA SER A 14 4.661 9.748 2.271 1.00 0.00 H new ATOM 0 HB2 SER A 14 4.914 12.059 1.557 1.00 0.00 H new ATOM 0 HB3 SER A 14 6.050 11.154 0.576 1.00 0.00 H new ATOM 0 HG SER A 14 3.432 12.093 -0.119 1.00 0.00 H new ATOM 189 N GLY A 15 2.151 9.043 1.501 1.00 0.00 N ATOM 190 CA GLY A 15 0.673 9.075 1.478 1.00 0.00 C ATOM 191 C GLY A 15 0.094 8.171 2.573 1.00 0.00 C ATOM 192 O GLY A 15 0.823 7.507 3.284 1.00 0.00 O ATOM 0 H GLY A 15 2.563 8.144 1.751 1.00 0.00 H new ATOM 0 HA2 GLY A 15 0.324 10.098 1.622 1.00 0.00 H new ATOM 0 HA3 GLY A 15 0.312 8.749 0.502 1.00 0.00 H new ATOM 196 N PRO A 16 -1.217 8.163 2.683 1.00 0.00 N ATOM 197 CA PRO A 16 -1.882 7.335 3.673 1.00 0.00 C ATOM 198 C PRO A 16 -1.580 5.871 3.404 1.00 0.00 C ATOM 199 O PRO A 16 -1.258 5.502 2.293 1.00 0.00 O ATOM 200 CB PRO A 16 -3.381 7.609 3.497 1.00 0.00 C ATOM 201 CG PRO A 16 -3.529 8.578 2.295 1.00 0.00 C ATOM 202 CD PRO A 16 -2.109 8.960 1.832 1.00 0.00 C ATOM 0 HA PRO A 16 -1.549 7.559 4.686 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -3.923 6.681 3.313 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -3.801 8.050 4.401 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -4.082 8.103 1.485 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -4.090 9.466 2.585 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -1.961 8.730 0.777 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -1.925 10.027 1.955 1.00 0.00 H new ATOM 210 N THR A 17 -1.706 5.069 4.415 1.00 0.00 N ATOM 211 CA THR A 17 -1.397 3.615 4.251 1.00 0.00 C ATOM 212 C THR A 17 -2.627 2.759 4.535 1.00 0.00 C ATOM 213 O THR A 17 -2.561 1.546 4.501 1.00 0.00 O ATOM 214 CB THR A 17 -0.275 3.244 5.224 1.00 0.00 C ATOM 215 OG1 THR A 17 -0.801 3.533 6.515 1.00 0.00 O ATOM 216 CG2 THR A 17 0.934 4.170 5.061 1.00 0.00 C ATOM 0 H THR A 17 -2.008 5.348 5.348 1.00 0.00 H new ATOM 0 HA THR A 17 -1.088 3.429 3.223 1.00 0.00 H new ATOM 0 HB THR A 17 0.033 2.211 5.062 1.00 0.00 H new ATOM 0 HG1 THR A 17 -0.131 3.316 7.197 1.00 0.00 H new ATOM 0 HG21 THR A 17 1.713 3.879 5.766 1.00 0.00 H new ATOM 0 HG22 THR A 17 1.318 4.091 4.044 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.633 5.199 5.256 1.00 0.00 H new ATOM 224 N VAL A 18 -3.726 3.403 4.808 1.00 0.00 N ATOM 225 CA VAL A 18 -4.964 2.631 5.082 1.00 0.00 C ATOM 226 C VAL A 18 -5.553 2.119 3.763 1.00 0.00 C ATOM 227 O VAL A 18 -6.080 2.882 2.978 1.00 0.00 O ATOM 228 CB VAL A 18 -5.973 3.540 5.783 1.00 0.00 C ATOM 229 CG1 VAL A 18 -7.201 2.718 6.169 1.00 0.00 C ATOM 230 CG2 VAL A 18 -5.332 4.113 7.049 1.00 0.00 C ATOM 0 H VAL A 18 -3.819 4.418 4.853 1.00 0.00 H new ATOM 0 HA VAL A 18 -4.734 1.779 5.722 1.00 0.00 H new ATOM 0 HB VAL A 18 -6.267 4.352 5.118 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -7.926 3.360 6.670 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -7.651 2.293 5.272 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -6.904 1.913 6.841 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -6.045 4.763 7.556 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -5.048 3.298 7.714 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.445 4.687 6.780 1.00 0.00 H new ATOM 240 N CYS A 19 -5.452 0.836 3.551 1.00 0.00 N ATOM 241 CA CYS A 19 -5.981 0.254 2.279 1.00 0.00 C ATOM 242 C CYS A 19 -7.506 0.321 2.243 1.00 0.00 C ATOM 243 O CYS A 19 -8.155 0.396 3.267 1.00 0.00 O ATOM 244 CB CYS A 19 -5.552 -1.195 2.175 1.00 0.00 C ATOM 245 SG CYS A 19 -3.778 -1.564 2.220 1.00 0.00 S ATOM 0 H CYS A 19 -5.030 0.168 4.196 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.583 0.830 1.444 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -6.028 -1.743 2.988 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -5.953 -1.596 1.244 1.00 0.00 H new ATOM 250 N ALA A 20 -8.044 0.292 1.057 1.00 0.00 N ATOM 251 CA ALA A 20 -9.525 0.345 0.923 1.00 0.00 C ATOM 252 C ALA A 20 -10.160 -0.868 1.603 1.00 0.00 C ATOM 253 O ALA A 20 -9.479 -1.796 1.999 1.00 0.00 O ATOM 254 CB ALA A 20 -9.886 0.330 -0.565 1.00 0.00 C ATOM 0 H ALA A 20 -7.526 0.234 0.180 1.00 0.00 H new ATOM 0 HA ALA A 20 -9.898 1.253 1.396 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -10.970 0.368 -0.677 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -9.439 1.194 -1.056 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -9.506 -0.584 -1.022 1.00 0.00 H new ATOM 260 N SER A 21 -11.453 -0.842 1.730 1.00 0.00 N ATOM 261 CA SER A 21 -12.132 -1.992 2.374 1.00 0.00 C ATOM 262 C SER A 21 -11.987 -3.234 1.500 1.00 0.00 C ATOM 263 O SER A 21 -11.799 -3.137 0.304 1.00 0.00 O ATOM 264 CB SER A 21 -13.614 -1.667 2.552 1.00 0.00 C ATOM 265 OG SER A 21 -14.265 -2.452 1.565 1.00 0.00 O ATOM 0 H SER A 21 -12.062 -0.085 1.420 1.00 0.00 H new ATOM 0 HA SER A 21 -11.677 -2.182 3.346 1.00 0.00 H new ATOM 0 HB2 SER A 21 -13.960 -1.921 3.554 1.00 0.00 H new ATOM 0 HB3 SER A 21 -13.809 -0.604 2.407 1.00 0.00 H new ATOM 0 HG SER A 21 -15.232 -2.301 1.613 1.00 0.00 H new ATOM 271 N GLY A 22 -12.074 -4.377 2.112 1.00 0.00 N ATOM 272 CA GLY A 22 -11.939 -5.627 1.332 1.00 0.00 C ATOM 273 C GLY A 22 -10.476 -5.881 0.933 1.00 0.00 C ATOM 274 O GLY A 22 -10.169 -6.898 0.344 1.00 0.00 O ATOM 0 H GLY A 22 -12.232 -4.498 3.112 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -12.309 -6.467 1.920 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -12.557 -5.568 0.436 1.00 0.00 H new ATOM 278 N THR A 23 -9.608 -4.943 1.258 1.00 0.00 N ATOM 279 CA THR A 23 -8.163 -5.117 0.905 1.00 0.00 C ATOM 280 C THR A 23 -7.266 -4.960 2.132 1.00 0.00 C ATOM 281 O THR A 23 -7.702 -4.538 3.185 1.00 0.00 O ATOM 282 CB THR A 23 -7.779 -4.056 -0.127 1.00 0.00 C ATOM 283 OG1 THR A 23 -8.629 -2.947 0.147 1.00 0.00 O ATOM 284 CG2 THR A 23 -8.148 -4.507 -1.525 1.00 0.00 C ATOM 0 H THR A 23 -9.838 -4.077 1.746 1.00 0.00 H new ATOM 0 HA THR A 23 -8.024 -6.121 0.505 1.00 0.00 H new ATOM 0 HB THR A 23 -6.710 -3.848 -0.072 1.00 0.00 H new ATOM 0 HG1 THR A 23 -8.556 -2.705 1.094 1.00 0.00 H new ATOM 0 HG21 THR A 23 -7.866 -3.736 -2.242 1.00 0.00 H new ATOM 0 HG22 THR A 23 -7.621 -5.432 -1.760 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.223 -4.678 -1.580 1.00 0.00 H new ATOM 292 N THR A 24 -6.023 -5.310 1.953 1.00 0.00 N ATOM 293 CA THR A 24 -5.041 -5.192 3.071 1.00 0.00 C ATOM 294 C THR A 24 -3.679 -4.817 2.511 1.00 0.00 C ATOM 295 O THR A 24 -3.373 -5.131 1.382 1.00 0.00 O ATOM 296 CB THR A 24 -4.914 -6.526 3.792 1.00 0.00 C ATOM 297 OG1 THR A 24 -5.453 -7.488 2.889 1.00 0.00 O ATOM 298 CG2 THR A 24 -5.798 -6.584 5.031 1.00 0.00 C ATOM 0 H THR A 24 -5.642 -5.674 1.079 1.00 0.00 H new ATOM 0 HA THR A 24 -5.388 -4.427 3.766 1.00 0.00 H new ATOM 0 HB THR A 24 -3.877 -6.689 4.085 1.00 0.00 H new ATOM 0 HG1 THR A 24 -5.401 -8.380 3.292 1.00 0.00 H new ATOM 0 HG21 THR A 24 -5.679 -7.552 5.518 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.508 -5.792 5.722 1.00 0.00 H new ATOM 0 HG23 THR A 24 -6.840 -6.449 4.741 1.00 0.00 H new ATOM 306 N CYS A 25 -2.871 -4.193 3.326 1.00 0.00 N ATOM 307 CA CYS A 25 -1.521 -3.761 2.835 1.00 0.00 C ATOM 308 C CYS A 25 -0.545 -4.936 2.847 1.00 0.00 C ATOM 309 O CYS A 25 -0.568 -5.756 3.744 1.00 0.00 O ATOM 310 CB CYS A 25 -0.980 -2.644 3.740 1.00 0.00 C ATOM 311 SG CYS A 25 0.420 -1.661 3.121 1.00 0.00 S ATOM 0 H CYS A 25 -3.079 -3.964 4.298 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.622 -3.396 1.813 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.801 -1.960 3.956 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.682 -3.094 4.687 1.00 0.00 H new ATOM 316 N GLN A 26 0.289 -4.989 1.845 1.00 0.00 N ATOM 317 CA GLN A 26 1.284 -6.089 1.765 1.00 0.00 C ATOM 318 C GLN A 26 2.643 -5.531 1.338 1.00 0.00 C ATOM 319 O GLN A 26 2.835 -5.153 0.194 1.00 0.00 O ATOM 320 CB GLN A 26 0.801 -7.107 0.735 1.00 0.00 C ATOM 321 CG GLN A 26 -0.592 -7.598 1.140 1.00 0.00 C ATOM 322 CD GLN A 26 -0.882 -8.933 0.453 1.00 0.00 C ATOM 323 OE1 GLN A 26 -0.138 -9.381 -0.397 1.00 0.00 O ATOM 324 NE2 GLN A 26 -1.954 -9.598 0.792 1.00 0.00 N ATOM 0 H GLN A 26 0.322 -4.316 1.079 1.00 0.00 H new ATOM 0 HA GLN A 26 1.390 -6.564 2.740 1.00 0.00 H new ATOM 0 HB2 GLN A 26 0.768 -6.654 -0.256 1.00 0.00 H new ATOM 0 HB3 GLN A 26 1.495 -7.946 0.679 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -0.648 -7.714 2.222 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -1.345 -6.861 0.859 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -2.581 -9.225 1.505 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -2.164 -10.490 0.344 1.00 0.00 H new ATOM 333 N VAL A 27 3.555 -5.483 2.270 1.00 0.00 N ATOM 334 CA VAL A 27 4.902 -4.949 1.949 1.00 0.00 C ATOM 335 C VAL A 27 5.560 -5.786 0.862 1.00 0.00 C ATOM 336 O VAL A 27 5.848 -6.951 1.064 1.00 0.00 O ATOM 337 CB VAL A 27 5.761 -5.002 3.211 1.00 0.00 C ATOM 338 CG1 VAL A 27 6.973 -4.085 3.034 1.00 0.00 C ATOM 339 CG2 VAL A 27 4.934 -4.523 4.405 1.00 0.00 C ATOM 0 H VAL A 27 3.424 -5.789 3.234 1.00 0.00 H new ATOM 0 HA VAL A 27 4.807 -3.923 1.593 1.00 0.00 H new ATOM 0 HB VAL A 27 6.097 -6.024 3.385 1.00 0.00 H new ATOM 0 HG11 VAL A 27 7.589 -4.119 3.932 1.00 0.00 H new ATOM 0 HG12 VAL A 27 7.560 -4.419 2.178 1.00 0.00 H new ATOM 0 HG13 VAL A 27 6.634 -3.063 2.865 1.00 0.00 H new ATOM 0 HG21 VAL A 27 5.544 -4.559 5.308 1.00 0.00 H new ATOM 0 HG22 VAL A 27 4.603 -3.499 4.231 1.00 0.00 H new ATOM 0 HG23 VAL A 27 4.065 -5.169 4.528 1.00 0.00 H new ATOM 349 N LEU A 28 5.789 -5.186 -0.273 1.00 0.00 N ATOM 350 CA LEU A 28 6.436 -5.955 -1.363 1.00 0.00 C ATOM 351 C LEU A 28 7.937 -5.991 -1.069 1.00 0.00 C ATOM 352 O LEU A 28 8.559 -7.034 -1.043 1.00 0.00 O ATOM 353 CB LEU A 28 6.216 -5.240 -2.705 1.00 0.00 C ATOM 354 CG LEU A 28 6.226 -6.293 -3.846 1.00 0.00 C ATOM 355 CD1 LEU A 28 4.837 -6.934 -3.947 1.00 0.00 C ATOM 356 CD2 LEU A 28 6.518 -5.644 -5.199 1.00 0.00 C ATOM 0 H LEU A 28 5.560 -4.215 -0.488 1.00 0.00 H new ATOM 0 HA LEU A 28 6.016 -6.959 -1.419 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.267 -4.704 -2.695 1.00 0.00 H new ATOM 0 HB3 LEU A 28 6.998 -4.499 -2.870 1.00 0.00 H new ATOM 0 HG LEU A 28 6.999 -7.026 -3.615 1.00 0.00 H new ATOM 0 HD11 LEU A 28 4.836 -7.675 -4.746 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.590 -7.419 -3.002 1.00 0.00 H new ATOM 0 HD13 LEU A 28 4.096 -6.165 -4.164 1.00 0.00 H new ATOM 0 HD21 LEU A 28 6.518 -6.408 -5.977 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.751 -4.902 -5.420 1.00 0.00 H new ATOM 0 HD23 LEU A 28 7.494 -5.159 -5.167 1.00 0.00 H new ATOM 368 N ASN A 29 8.471 -4.817 -0.853 1.00 0.00 N ATOM 369 CA ASN A 29 9.922 -4.668 -0.521 1.00 0.00 C ATOM 370 C ASN A 29 10.078 -3.353 0.309 1.00 0.00 C ATOM 371 O ASN A 29 9.107 -2.647 0.497 1.00 0.00 O ATOM 372 CB ASN A 29 10.737 -4.611 -1.828 1.00 0.00 C ATOM 373 CG ASN A 29 10.103 -5.524 -2.887 1.00 0.00 C ATOM 374 OD1 ASN A 29 10.484 -6.668 -3.031 1.00 0.00 O ATOM 375 ND2 ASN A 29 9.137 -5.076 -3.647 1.00 0.00 N ATOM 0 H ASN A 29 7.954 -3.939 -0.893 1.00 0.00 H new ATOM 0 HA ASN A 29 10.292 -5.511 0.062 1.00 0.00 H new ATOM 0 HB2 ASN A 29 10.776 -3.586 -2.197 1.00 0.00 H new ATOM 0 HB3 ASN A 29 11.765 -4.921 -1.638 1.00 0.00 H new ATOM 0 HD21 ASN A 29 8.715 -5.685 -4.348 1.00 0.00 H new ATOM 0 HD22 ASN A 29 8.806 -4.117 -3.539 1.00 0.00 H new ATOM 382 N PRO A 30 11.282 -3.035 0.797 1.00 0.00 N ATOM 383 CA PRO A 30 11.468 -1.822 1.618 1.00 0.00 C ATOM 384 C PRO A 30 11.304 -0.543 0.796 1.00 0.00 C ATOM 385 O PRO A 30 11.826 0.495 1.152 1.00 0.00 O ATOM 386 CB PRO A 30 12.913 -1.909 2.134 1.00 0.00 C ATOM 387 CG PRO A 30 13.493 -3.268 1.641 1.00 0.00 C ATOM 388 CD PRO A 30 12.508 -3.824 0.599 1.00 0.00 C ATOM 0 HA PRO A 30 10.725 -1.778 2.414 1.00 0.00 H new ATOM 0 HB2 PRO A 30 13.508 -1.077 1.757 1.00 0.00 H new ATOM 0 HB3 PRO A 30 12.938 -1.851 3.222 1.00 0.00 H new ATOM 0 HG2 PRO A 30 14.481 -3.129 1.202 1.00 0.00 H new ATOM 0 HG3 PRO A 30 13.608 -3.963 2.473 1.00 0.00 H new ATOM 0 HD2 PRO A 30 12.895 -3.710 -0.414 1.00 0.00 H new ATOM 0 HD3 PRO A 30 12.325 -4.888 0.753 1.00 0.00 H new ATOM 396 N TYR A 31 10.585 -0.637 -0.281 1.00 0.00 N ATOM 397 CA TYR A 31 10.384 0.562 -1.126 1.00 0.00 C ATOM 398 C TYR A 31 9.038 0.490 -1.820 1.00 0.00 C ATOM 399 O TYR A 31 8.777 1.225 -2.750 1.00 0.00 O ATOM 400 CB TYR A 31 11.478 0.600 -2.185 1.00 0.00 C ATOM 401 CG TYR A 31 12.794 1.012 -1.539 1.00 0.00 C ATOM 402 CD1 TYR A 31 13.594 0.074 -0.920 1.00 0.00 C ATOM 403 CD2 TYR A 31 13.204 2.327 -1.566 1.00 0.00 C ATOM 404 CE1 TYR A 31 14.784 0.445 -0.336 1.00 0.00 C ATOM 405 CE2 TYR A 31 14.397 2.701 -0.981 1.00 0.00 C ATOM 406 CZ TYR A 31 15.196 1.764 -0.362 1.00 0.00 C ATOM 407 OH TYR A 31 16.388 2.135 0.225 1.00 0.00 O ATOM 0 H TYR A 31 10.130 -1.488 -0.611 1.00 0.00 H new ATOM 0 HA TYR A 31 10.420 1.455 -0.502 1.00 0.00 H new ATOM 0 HB2 TYR A 31 11.581 -0.379 -2.653 1.00 0.00 H new ATOM 0 HB3 TYR A 31 11.212 1.304 -2.974 1.00 0.00 H new ATOM 0 HD1 TYR A 31 13.284 -0.960 -0.893 1.00 0.00 H new ATOM 0 HD2 TYR A 31 12.587 3.071 -2.049 1.00 0.00 H new ATOM 0 HE1 TYR A 31 15.400 -0.300 0.146 1.00 0.00 H new ATOM 0 HE2 TYR A 31 14.707 3.735 -1.009 1.00 0.00 H new ATOM 0 HH TYR A 31 16.522 3.099 0.112 1.00 0.00 H new ATOM 417 N TYR A 32 8.202 -0.391 -1.353 1.00 0.00 N ATOM 418 CA TYR A 32 6.888 -0.528 -2.009 1.00 0.00 C ATOM 419 C TYR A 32 5.972 -1.474 -1.245 1.00 0.00 C ATOM 420 O TYR A 32 6.363 -2.568 -0.889 1.00 0.00 O ATOM 421 CB TYR A 32 7.125 -1.127 -3.385 1.00 0.00 C ATOM 422 CG TYR A 32 5.805 -1.237 -4.132 1.00 0.00 C ATOM 423 CD1 TYR A 32 5.049 -0.126 -4.439 1.00 0.00 C ATOM 424 CD2 TYR A 32 5.362 -2.456 -4.504 1.00 0.00 C ATOM 425 CE1 TYR A 32 3.855 -0.273 -5.116 1.00 0.00 C ATOM 426 CE2 TYR A 32 4.203 -2.621 -5.154 1.00 0.00 C ATOM 427 CZ TYR A 32 3.418 -1.533 -5.481 1.00 0.00 C ATOM 428 OH TYR A 32 2.230 -1.699 -6.161 1.00 0.00 O ATOM 0 H TYR A 32 8.372 -1.009 -0.560 1.00 0.00 H new ATOM 0 HA TYR A 32 6.415 0.453 -2.052 1.00 0.00 H new ATOM 0 HB2 TYR A 32 7.821 -0.505 -3.948 1.00 0.00 H new ATOM 0 HB3 TYR A 32 7.583 -2.112 -3.289 1.00 0.00 H new ATOM 0 HD1 TYR A 32 5.390 0.857 -4.151 1.00 0.00 H new ATOM 0 HD2 TYR A 32 5.960 -3.324 -4.271 1.00 0.00 H new ATOM 0 HE1 TYR A 32 3.262 0.596 -5.361 1.00 0.00 H new ATOM 0 HE2 TYR A 32 3.879 -3.615 -5.425 1.00 0.00 H new ATOM 0 HH TYR A 32 1.607 -0.985 -5.910 1.00 0.00 H new ATOM 438 N SER A 33 4.774 -1.028 -1.006 1.00 0.00 N ATOM 439 CA SER A 33 3.789 -1.896 -0.322 1.00 0.00 C ATOM 440 C SER A 33 2.448 -1.761 -1.019 1.00 0.00 C ATOM 441 O SER A 33 1.805 -0.725 -0.953 1.00 0.00 O ATOM 442 CB SER A 33 3.640 -1.491 1.117 1.00 0.00 C ATOM 443 OG SER A 33 4.949 -1.607 1.658 1.00 0.00 O ATOM 0 H SER A 33 4.436 -0.099 -1.256 1.00 0.00 H new ATOM 0 HA SER A 33 4.136 -2.929 -0.362 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.263 -0.472 1.205 1.00 0.00 H new ATOM 0 HB3 SER A 33 2.936 -2.138 1.640 1.00 0.00 H new ATOM 0 HG SER A 33 4.935 -1.355 2.605 1.00 0.00 H new ATOM 449 N GLN A 34 2.059 -2.821 -1.656 1.00 0.00 N ATOM 450 CA GLN A 34 0.776 -2.813 -2.430 1.00 0.00 C ATOM 451 C GLN A 34 -0.389 -3.402 -1.614 1.00 0.00 C ATOM 452 O GLN A 34 -0.198 -4.288 -0.805 1.00 0.00 O ATOM 453 CB GLN A 34 1.012 -3.668 -3.687 1.00 0.00 C ATOM 454 CG GLN A 34 -0.217 -3.648 -4.612 1.00 0.00 C ATOM 455 CD GLN A 34 -0.204 -2.378 -5.451 1.00 0.00 C ATOM 456 OE1 GLN A 34 -0.092 -1.280 -4.941 1.00 0.00 O ATOM 457 NE2 GLN A 34 -0.320 -2.483 -6.744 1.00 0.00 N ATOM 0 H GLN A 34 2.571 -3.703 -1.680 1.00 0.00 H new ATOM 0 HA GLN A 34 0.501 -1.788 -2.679 1.00 0.00 H new ATOM 0 HB2 GLN A 34 1.882 -3.294 -4.226 1.00 0.00 H new ATOM 0 HB3 GLN A 34 1.234 -4.694 -3.395 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -0.211 -4.524 -5.260 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -1.131 -3.696 -4.020 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -0.414 -3.403 -7.175 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -0.317 -1.645 -7.326 1.00 0.00 H new ATOM 466 N CYS A 35 -1.583 -2.885 -1.856 1.00 0.00 N ATOM 467 CA CYS A 35 -2.781 -3.414 -1.128 1.00 0.00 C ATOM 468 C CYS A 35 -3.576 -4.356 -2.026 1.00 0.00 C ATOM 469 O CYS A 35 -4.202 -3.918 -2.970 1.00 0.00 O ATOM 470 CB CYS A 35 -3.708 -2.263 -0.732 1.00 0.00 C ATOM 471 SG CYS A 35 -3.080 -1.012 0.402 1.00 0.00 S ATOM 0 H CYS A 35 -1.771 -2.131 -2.517 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.426 -3.943 -0.243 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -4.019 -1.757 -1.646 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.604 -2.696 -0.287 1.00 0.00 H new ATOM 476 N LEU A 36 -3.572 -5.625 -1.690 1.00 0.00 N ATOM 477 CA LEU A 36 -4.321 -6.618 -2.530 1.00 0.00 C ATOM 478 C LEU A 36 -5.417 -7.279 -1.695 1.00 0.00 C ATOM 479 O LEU A 36 -5.086 -7.694 -0.598 1.00 0.00 O ATOM 480 CB LEU A 36 -3.371 -7.710 -3.038 1.00 0.00 C ATOM 481 CG LEU A 36 -2.280 -7.146 -4.003 1.00 0.00 C ATOM 482 CD1 LEU A 36 -2.838 -6.079 -4.972 1.00 0.00 C ATOM 483 CD2 LEU A 36 -1.120 -6.544 -3.200 1.00 0.00 C ATOM 484 OXT LEU A 36 -6.526 -7.334 -2.203 1.00 0.00 O ATOM 0 H LEU A 36 -3.089 -6.014 -0.880 1.00 0.00 H new ATOM 0 HA LEU A 36 -4.759 -6.090 -3.377 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -2.887 -8.191 -2.188 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -3.947 -8.478 -3.554 1.00 0.00 H new ATOM 0 HG LEU A 36 -1.927 -7.986 -4.602 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -2.037 -5.721 -5.619 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -3.628 -6.518 -5.581 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -3.242 -5.244 -4.400 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -0.367 -6.155 -3.885 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -1.493 -5.734 -2.573 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -0.675 -7.315 -2.571 1.00 0.00 H new