USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 226 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 32 TYR OH : rot 150:sc= -0.295 USER MOD Set 1.2: A 34 GLN :FLIP amide:sc= -0.777 F(o=-2,f=-1.1) USER MOD Set 2.1: A 4 HIS :FLIP no HE2:sc= -9.62! C(o=-11!,f=-8.7!) USER MOD Set 2.2: A 5 TYR OH : rot 110:sc= 0.902 USER MOD Set 3.1: A 2 GLN : amide:sc= -0.155 X(o=1,f=0.65) USER MOD Set 3.2: A 13 TYR OH : rot 82:sc= 1.16 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= -0.364 K(o=-0.36,f=-1) USER MOD Single : A 14 SER OG : rot 75:sc= 1.08 USER MOD Single : A 17 THR OG1 : rot 74:sc= 0.394 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 46:sc= 0.505 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= -0.261 K(o=-0.26,f=-2.7!) USER MOD Single : A 29 ASN :FLIP amide:sc= -4.46! C(o=-5.7!,f=-4.5!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= -0.0141 USER MOD ----------------------------------------------------------------- ATOM 17 N GLN A 2 -6.521 4.485 -0.015 1.00 0.00 N ATOM 18 CA GLN A 2 -5.936 3.903 -1.260 1.00 0.00 C ATOM 19 C GLN A 2 -6.940 2.951 -1.918 1.00 0.00 C ATOM 20 O GLN A 2 -8.087 2.902 -1.529 1.00 0.00 O ATOM 21 CB GLN A 2 -4.664 3.130 -0.887 1.00 0.00 C ATOM 22 CG GLN A 2 -3.440 3.823 -1.502 1.00 0.00 C ATOM 23 CD GLN A 2 -3.371 5.276 -1.023 1.00 0.00 C ATOM 24 OE1 GLN A 2 -3.641 5.578 0.122 1.00 0.00 O ATOM 25 NE2 GLN A 2 -3.017 6.203 -1.870 1.00 0.00 N ATOM 0 HA GLN A 2 -5.699 4.702 -1.963 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -4.561 3.082 0.197 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -4.732 2.103 -1.247 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -2.530 3.294 -1.219 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -3.501 3.792 -2.590 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -2.789 5.954 -2.833 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -2.968 7.177 -1.570 1.00 0.00 H new ATOM 34 N SER A 3 -6.484 2.221 -2.906 1.00 0.00 N ATOM 35 CA SER A 3 -7.397 1.275 -3.606 1.00 0.00 C ATOM 36 C SER A 3 -6.713 -0.072 -3.844 1.00 0.00 C ATOM 37 O SER A 3 -5.557 -0.254 -3.515 1.00 0.00 O ATOM 38 CB SER A 3 -7.781 1.875 -4.946 1.00 0.00 C ATOM 39 OG SER A 3 -7.079 3.106 -4.993 1.00 0.00 O ATOM 0 H SER A 3 -5.525 2.241 -3.254 1.00 0.00 H new ATOM 0 HA SER A 3 -8.278 1.112 -2.985 1.00 0.00 H new ATOM 0 HB2 SER A 3 -7.495 1.222 -5.771 1.00 0.00 H new ATOM 0 HB3 SER A 3 -8.858 2.028 -5.019 1.00 0.00 H new ATOM 0 HG SER A 3 -7.274 3.561 -5.839 1.00 0.00 H new ATOM 45 N HIS A 4 -7.449 -0.990 -4.414 1.00 0.00 N ATOM 46 CA HIS A 4 -6.871 -2.332 -4.687 1.00 0.00 C ATOM 47 C HIS A 4 -5.660 -2.158 -5.623 1.00 0.00 C ATOM 48 O HIS A 4 -5.742 -1.459 -6.610 1.00 0.00 O ATOM 49 CB HIS A 4 -7.956 -3.190 -5.359 1.00 0.00 C ATOM 50 CG HIS A 4 -7.514 -4.657 -5.448 1.00 0.00 C ATOM 51 ND1 HIS A 4 -6.382 -5.284 -4.960 1.00 0.00 N flip ATOM 52 CD2 HIS A 4 -8.198 -5.572 -5.966 1.00 0.00 C flip ATOM 53 CE1 HIS A 4 -6.458 -6.613 -5.224 1.00 0.00 C flip ATOM 54 NE2 HIS A 4 -7.627 -6.700 -5.854 1.00 0.00 N flip ATOM 0 H HIS A 4 -8.420 -0.866 -4.700 1.00 0.00 H new ATOM 0 HA HIS A 4 -6.542 -2.820 -3.769 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -8.885 -3.119 -4.793 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -8.162 -2.806 -6.358 1.00 0.00 H new ATOM 0 HD1 HIS A 4 -5.612 -4.821 -4.478 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -9.153 -5.419 -6.447 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -5.753 -7.396 -4.985 1.00 0.00 H new ATOM 62 N TYR A 5 -4.567 -2.790 -5.279 1.00 0.00 N ATOM 63 CA TYR A 5 -3.318 -2.651 -6.100 1.00 0.00 C ATOM 64 C TYR A 5 -2.783 -1.220 -5.972 1.00 0.00 C ATOM 65 O TYR A 5 -2.110 -0.725 -6.856 1.00 0.00 O ATOM 66 CB TYR A 5 -3.570 -2.960 -7.581 1.00 0.00 C ATOM 67 CG TYR A 5 -4.382 -4.235 -7.746 1.00 0.00 C ATOM 68 CD1 TYR A 5 -3.777 -5.458 -7.577 1.00 0.00 C ATOM 69 CD2 TYR A 5 -5.718 -4.184 -8.068 1.00 0.00 C ATOM 70 CE1 TYR A 5 -4.496 -6.623 -7.731 1.00 0.00 C ATOM 71 CE2 TYR A 5 -6.442 -5.348 -8.224 1.00 0.00 C ATOM 72 CZ TYR A 5 -5.835 -6.578 -8.056 1.00 0.00 C ATOM 73 OH TYR A 5 -6.557 -7.741 -8.213 1.00 0.00 O ATOM 0 H TYR A 5 -4.482 -3.398 -4.464 1.00 0.00 H new ATOM 0 HA TYR A 5 -2.590 -3.370 -5.723 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -4.098 -2.127 -8.044 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -2.618 -3.062 -8.101 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -2.729 -5.506 -7.321 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -6.203 -3.228 -8.199 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -4.008 -7.577 -7.596 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -7.490 -5.298 -8.479 1.00 0.00 H new ATOM 0 HH TYR A 5 -7.194 -7.833 -7.474 1.00 0.00 H new ATOM 83 N GLY A 6 -3.101 -0.590 -4.863 1.00 0.00 N ATOM 84 CA GLY A 6 -2.634 0.806 -4.636 1.00 0.00 C ATOM 85 C GLY A 6 -1.462 0.842 -3.644 1.00 0.00 C ATOM 86 O GLY A 6 -1.327 -0.031 -2.808 1.00 0.00 O ATOM 0 H GLY A 6 -3.663 -0.987 -4.110 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -2.326 1.249 -5.583 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -3.457 1.410 -4.254 1.00 0.00 H new ATOM 90 N GLN A 7 -0.639 1.854 -3.754 1.00 0.00 N ATOM 91 CA GLN A 7 0.525 1.951 -2.825 1.00 0.00 C ATOM 92 C GLN A 7 0.099 2.514 -1.472 1.00 0.00 C ATOM 93 O GLN A 7 -0.198 3.683 -1.357 1.00 0.00 O ATOM 94 CB GLN A 7 1.576 2.894 -3.423 1.00 0.00 C ATOM 95 CG GLN A 7 2.828 2.852 -2.537 1.00 0.00 C ATOM 96 CD GLN A 7 4.014 3.457 -3.284 1.00 0.00 C ATOM 97 OE1 GLN A 7 3.855 4.211 -4.224 1.00 0.00 O ATOM 98 NE2 GLN A 7 5.220 3.149 -2.894 1.00 0.00 N ATOM 0 H GLN A 7 -0.721 2.607 -4.437 1.00 0.00 H new ATOM 0 HA GLN A 7 0.932 0.949 -2.688 1.00 0.00 H new ATOM 0 HB2 GLN A 7 1.822 2.591 -4.441 1.00 0.00 H new ATOM 0 HB3 GLN A 7 1.185 3.910 -3.479 1.00 0.00 H new ATOM 0 HG2 GLN A 7 2.649 3.403 -1.614 1.00 0.00 H new ATOM 0 HG3 GLN A 7 3.051 1.823 -2.256 1.00 0.00 H new ATOM 0 HE21 GLN A 7 5.355 2.516 -2.105 1.00 0.00 H new ATOM 0 HE22 GLN A 7 6.028 3.541 -3.378 1.00 0.00 H new ATOM 107 N CYS A 8 0.076 1.672 -0.469 1.00 0.00 N ATOM 108 CA CYS A 8 -0.301 2.159 0.871 1.00 0.00 C ATOM 109 C CYS A 8 0.954 2.450 1.689 1.00 0.00 C ATOM 110 O CYS A 8 0.917 3.208 2.633 1.00 0.00 O ATOM 111 CB CYS A 8 -1.114 1.083 1.581 1.00 0.00 C ATOM 112 SG CYS A 8 -0.674 -0.645 1.283 1.00 0.00 S ATOM 0 H CYS A 8 0.302 0.679 -0.529 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.889 3.071 0.770 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.045 1.265 2.653 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.159 1.215 1.302 1.00 0.00 H new ATOM 117 N GLY A 9 2.049 1.847 1.308 1.00 0.00 N ATOM 118 CA GLY A 9 3.296 2.090 2.075 1.00 0.00 C ATOM 119 C GLY A 9 4.541 1.989 1.186 1.00 0.00 C ATOM 120 O GLY A 9 4.473 2.180 -0.015 1.00 0.00 O ATOM 0 H GLY A 9 2.130 1.210 0.515 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.255 3.079 2.532 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.370 1.367 2.887 1.00 0.00 H new ATOM 124 N GLY A 10 5.648 1.684 1.805 1.00 0.00 N ATOM 125 CA GLY A 10 6.911 1.581 1.048 1.00 0.00 C ATOM 126 C GLY A 10 7.791 2.800 1.338 1.00 0.00 C ATOM 127 O GLY A 10 7.294 3.893 1.520 1.00 0.00 O ATOM 0 H GLY A 10 5.725 1.502 2.806 1.00 0.00 H new ATOM 0 HA2 GLY A 10 7.437 0.667 1.324 1.00 0.00 H new ATOM 0 HA3 GLY A 10 6.701 1.518 -0.020 1.00 0.00 H new ATOM 131 N ILE A 11 9.073 2.596 1.380 1.00 0.00 N ATOM 132 CA ILE A 11 9.965 3.744 1.668 1.00 0.00 C ATOM 133 C ILE A 11 9.797 4.818 0.595 1.00 0.00 C ATOM 134 O ILE A 11 9.519 4.523 -0.552 1.00 0.00 O ATOM 135 CB ILE A 11 11.413 3.254 1.712 1.00 0.00 C ATOM 136 CG1 ILE A 11 11.526 2.205 2.825 1.00 0.00 C ATOM 137 CG2 ILE A 11 12.353 4.433 2.022 1.00 0.00 C ATOM 138 CD1 ILE A 11 12.960 1.698 2.898 1.00 0.00 C ATOM 0 H ILE A 11 9.536 1.699 1.230 1.00 0.00 H new ATOM 0 HA ILE A 11 9.704 4.179 2.633 1.00 0.00 H new ATOM 0 HB ILE A 11 11.694 2.824 0.751 1.00 0.00 H new ATOM 0 HG12 ILE A 11 11.233 2.640 3.781 1.00 0.00 H new ATOM 0 HG13 ILE A 11 10.845 1.377 2.630 1.00 0.00 H new ATOM 0 HG21 ILE A 11 13.383 4.079 2.052 1.00 0.00 H new ATOM 0 HG22 ILE A 11 12.253 5.192 1.246 1.00 0.00 H new ATOM 0 HG23 ILE A 11 12.089 4.864 2.988 1.00 0.00 H new ATOM 0 HD11 ILE A 11 13.042 0.952 3.689 1.00 0.00 H new ATOM 0 HD12 ILE A 11 13.236 1.248 1.944 1.00 0.00 H new ATOM 0 HD13 ILE A 11 13.630 2.531 3.113 1.00 0.00 H new ATOM 150 N GLY A 12 9.972 6.039 0.996 1.00 0.00 N ATOM 151 CA GLY A 12 9.815 7.157 0.033 1.00 0.00 C ATOM 152 C GLY A 12 8.328 7.498 -0.181 1.00 0.00 C ATOM 153 O GLY A 12 8.000 8.518 -0.754 1.00 0.00 O ATOM 0 H GLY A 12 10.217 6.313 1.948 1.00 0.00 H new ATOM 0 HA2 GLY A 12 10.344 8.036 0.402 1.00 0.00 H new ATOM 0 HA3 GLY A 12 10.271 6.887 -0.920 1.00 0.00 H new ATOM 157 N TYR A 13 7.466 6.634 0.288 1.00 0.00 N ATOM 158 CA TYR A 13 5.999 6.885 0.121 1.00 0.00 C ATOM 159 C TYR A 13 5.513 7.914 1.147 1.00 0.00 C ATOM 160 O TYR A 13 5.633 7.707 2.338 1.00 0.00 O ATOM 161 CB TYR A 13 5.249 5.563 0.330 1.00 0.00 C ATOM 162 CG TYR A 13 3.755 5.753 0.040 1.00 0.00 C ATOM 163 CD1 TYR A 13 3.309 5.962 -1.250 1.00 0.00 C ATOM 164 CD2 TYR A 13 2.829 5.721 1.068 1.00 0.00 C ATOM 165 CE1 TYR A 13 1.963 6.126 -1.507 1.00 0.00 C ATOM 166 CE2 TYR A 13 1.490 5.885 0.808 1.00 0.00 C ATOM 167 CZ TYR A 13 1.043 6.090 -0.480 1.00 0.00 C ATOM 168 OH TYR A 13 -0.304 6.243 -0.737 1.00 0.00 O ATOM 0 H TYR A 13 7.709 5.772 0.776 1.00 0.00 H new ATOM 0 HA TYR A 13 5.810 7.275 -0.879 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.660 4.795 -0.326 1.00 0.00 H new ATOM 0 HB3 TYR A 13 5.387 5.215 1.354 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.018 5.997 -2.064 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.162 5.566 2.084 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.627 6.284 -2.521 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.780 5.853 1.621 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.679 5.388 -1.035 1.00 0.00 H new ATOM 178 N SER A 14 4.972 9.003 0.656 1.00 0.00 N ATOM 179 CA SER A 14 4.467 10.068 1.579 1.00 0.00 C ATOM 180 C SER A 14 2.946 10.200 1.459 1.00 0.00 C ATOM 181 O SER A 14 2.434 11.258 1.148 1.00 0.00 O ATOM 182 CB SER A 14 5.122 11.401 1.200 1.00 0.00 C ATOM 183 OG SER A 14 4.438 11.805 0.024 1.00 0.00 O ATOM 0 H SER A 14 4.859 9.200 -0.338 1.00 0.00 H new ATOM 0 HA SER A 14 4.716 9.802 2.606 1.00 0.00 H new ATOM 0 HB2 SER A 14 5.014 12.138 1.996 1.00 0.00 H new ATOM 0 HB3 SER A 14 6.190 11.282 1.018 1.00 0.00 H new ATOM 0 HG SER A 14 3.548 12.139 0.262 1.00 0.00 H new ATOM 189 N GLY A 15 2.258 9.120 1.710 1.00 0.00 N ATOM 190 CA GLY A 15 0.777 9.151 1.617 1.00 0.00 C ATOM 191 C GLY A 15 0.144 8.256 2.695 1.00 0.00 C ATOM 192 O GLY A 15 0.829 7.511 3.365 1.00 0.00 O ATOM 0 H GLY A 15 2.659 8.220 1.975 1.00 0.00 H new ATOM 0 HA2 GLY A 15 0.422 10.175 1.734 1.00 0.00 H new ATOM 0 HA3 GLY A 15 0.463 8.815 0.629 1.00 0.00 H new ATOM 196 N PRO A 16 -1.161 8.354 2.834 1.00 0.00 N ATOM 197 CA PRO A 16 -1.881 7.551 3.813 1.00 0.00 C ATOM 198 C PRO A 16 -1.627 6.076 3.564 1.00 0.00 C ATOM 199 O PRO A 16 -1.369 5.674 2.449 1.00 0.00 O ATOM 200 CB PRO A 16 -3.362 7.874 3.597 1.00 0.00 C ATOM 201 CG PRO A 16 -3.441 8.887 2.429 1.00 0.00 C ATOM 202 CD PRO A 16 -1.998 9.242 2.021 1.00 0.00 C ATOM 0 HA PRO A 16 -1.562 7.770 4.832 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -3.923 6.970 3.361 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -3.801 8.294 4.502 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -3.983 8.458 1.586 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -3.984 9.782 2.734 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -1.834 9.078 0.956 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -1.775 10.290 2.220 1.00 0.00 H new ATOM 210 N THR A 17 -1.736 5.305 4.597 1.00 0.00 N ATOM 211 CA THR A 17 -1.465 3.842 4.460 1.00 0.00 C ATOM 212 C THR A 17 -2.689 3.009 4.817 1.00 0.00 C ATOM 213 O THR A 17 -2.569 1.921 5.344 1.00 0.00 O ATOM 214 CB THR A 17 -0.298 3.474 5.383 1.00 0.00 C ATOM 215 OG1 THR A 17 -0.873 3.381 6.681 1.00 0.00 O ATOM 216 CG2 THR A 17 0.724 4.609 5.469 1.00 0.00 C ATOM 0 H THR A 17 -2.000 5.615 5.532 1.00 0.00 H new ATOM 0 HA THR A 17 -1.215 3.627 3.421 1.00 0.00 H new ATOM 0 HB THR A 17 0.193 2.570 5.022 1.00 0.00 H new ATOM 0 HG1 THR A 17 -1.401 2.558 6.747 1.00 0.00 H new ATOM 0 HG21 THR A 17 1.539 4.316 6.131 1.00 0.00 H new ATOM 0 HG22 THR A 17 1.121 4.817 4.475 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.242 5.504 5.862 1.00 0.00 H new ATOM 224 N VAL A 18 -3.845 3.542 4.523 1.00 0.00 N ATOM 225 CA VAL A 18 -5.097 2.787 4.798 1.00 0.00 C ATOM 226 C VAL A 18 -5.669 2.269 3.479 1.00 0.00 C ATOM 227 O VAL A 18 -6.197 3.025 2.686 1.00 0.00 O ATOM 228 CB VAL A 18 -6.107 3.710 5.470 1.00 0.00 C ATOM 229 CG1 VAL A 18 -7.381 2.918 5.766 1.00 0.00 C ATOM 230 CG2 VAL A 18 -5.514 4.223 6.782 1.00 0.00 C ATOM 0 H VAL A 18 -3.974 4.464 4.106 1.00 0.00 H new ATOM 0 HA VAL A 18 -4.885 1.946 5.458 1.00 0.00 H new ATOM 0 HB VAL A 18 -6.339 4.552 4.817 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -8.111 3.569 6.247 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -7.796 2.534 4.834 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -7.146 2.085 6.428 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -6.229 4.885 7.271 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -5.294 3.379 7.436 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.595 4.771 6.576 1.00 0.00 H new ATOM 240 N CYS A 19 -5.552 0.994 3.273 1.00 0.00 N ATOM 241 CA CYS A 19 -6.065 0.405 2.003 1.00 0.00 C ATOM 242 C CYS A 19 -7.587 0.319 2.023 1.00 0.00 C ATOM 243 O CYS A 19 -8.183 0.058 3.049 1.00 0.00 O ATOM 244 CB CYS A 19 -5.487 -0.985 1.838 1.00 0.00 C ATOM 245 SG CYS A 19 -3.687 -1.137 1.708 1.00 0.00 S ATOM 0 H CYS A 19 -5.126 0.332 3.922 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.765 1.042 1.171 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -5.814 -1.587 2.685 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -5.927 -1.427 0.944 1.00 0.00 H new ATOM 250 N ALA A 20 -8.189 0.544 0.887 1.00 0.00 N ATOM 251 CA ALA A 20 -9.670 0.467 0.822 1.00 0.00 C ATOM 252 C ALA A 20 -10.152 -0.788 1.546 1.00 0.00 C ATOM 253 O ALA A 20 -9.469 -1.792 1.567 1.00 0.00 O ATOM 254 CB ALA A 20 -10.103 0.399 -0.646 1.00 0.00 C ATOM 0 H ALA A 20 -7.722 0.776 0.010 1.00 0.00 H new ATOM 0 HA ALA A 20 -10.102 1.347 1.298 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -11.190 0.342 -0.702 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -9.759 1.291 -1.169 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -9.669 -0.485 -1.113 1.00 0.00 H new ATOM 260 N SER A 21 -11.310 -0.712 2.130 1.00 0.00 N ATOM 261 CA SER A 21 -11.828 -1.907 2.848 1.00 0.00 C ATOM 262 C SER A 21 -11.809 -3.125 1.924 1.00 0.00 C ATOM 263 O SER A 21 -11.748 -2.991 0.717 1.00 0.00 O ATOM 264 CB SER A 21 -13.258 -1.636 3.300 1.00 0.00 C ATOM 265 OG SER A 21 -13.107 -0.951 4.536 1.00 0.00 O ATOM 0 H SER A 21 -11.913 0.110 2.143 1.00 0.00 H new ATOM 0 HA SER A 21 -11.196 -2.109 3.713 1.00 0.00 H new ATOM 0 HB2 SER A 21 -13.798 -1.031 2.572 1.00 0.00 H new ATOM 0 HB3 SER A 21 -13.819 -2.562 3.424 1.00 0.00 H new ATOM 0 HG SER A 21 -13.991 -0.734 4.900 1.00 0.00 H new ATOM 271 N GLY A 22 -11.854 -4.289 2.509 1.00 0.00 N ATOM 272 CA GLY A 22 -11.842 -5.517 1.686 1.00 0.00 C ATOM 273 C GLY A 22 -10.406 -5.916 1.323 1.00 0.00 C ATOM 274 O GLY A 22 -10.150 -7.044 0.952 1.00 0.00 O ATOM 0 H GLY A 22 -11.898 -4.437 3.517 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -12.323 -6.330 2.230 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -12.420 -5.356 0.776 1.00 0.00 H new ATOM 278 N THR A 23 -9.508 -4.972 1.445 1.00 0.00 N ATOM 279 CA THR A 23 -8.078 -5.256 1.119 1.00 0.00 C ATOM 280 C THR A 23 -7.174 -4.933 2.297 1.00 0.00 C ATOM 281 O THR A 23 -7.561 -4.239 3.221 1.00 0.00 O ATOM 282 CB THR A 23 -7.660 -4.395 -0.072 1.00 0.00 C ATOM 283 OG1 THR A 23 -8.482 -3.237 0.003 1.00 0.00 O ATOM 284 CG2 THR A 23 -8.026 -5.062 -1.381 1.00 0.00 C ATOM 0 H THR A 23 -9.702 -4.020 1.755 1.00 0.00 H new ATOM 0 HA THR A 23 -7.981 -6.316 0.884 1.00 0.00 H new ATOM 0 HB THR A 23 -6.587 -4.209 -0.040 1.00 0.00 H new ATOM 0 HG1 THR A 23 -8.498 -2.906 0.925 1.00 0.00 H new ATOM 0 HG21 THR A 23 -7.717 -4.427 -2.212 1.00 0.00 H new ATOM 0 HG22 THR A 23 -7.520 -6.025 -1.453 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.104 -5.214 -1.423 1.00 0.00 H new ATOM 292 N THR A 24 -5.982 -5.451 2.231 1.00 0.00 N ATOM 293 CA THR A 24 -4.993 -5.201 3.318 1.00 0.00 C ATOM 294 C THR A 24 -3.698 -4.693 2.712 1.00 0.00 C ATOM 295 O THR A 24 -3.452 -4.877 1.540 1.00 0.00 O ATOM 296 CB THR A 24 -4.711 -6.514 4.060 1.00 0.00 C ATOM 297 OG1 THR A 24 -5.165 -7.536 3.175 1.00 0.00 O ATOM 298 CG2 THR A 24 -5.560 -6.669 5.326 1.00 0.00 C ATOM 0 H THR A 24 -5.647 -6.040 1.468 1.00 0.00 H new ATOM 0 HA THR A 24 -5.394 -4.461 4.011 1.00 0.00 H new ATOM 0 HB THR A 24 -3.658 -6.552 4.337 1.00 0.00 H new ATOM 0 HG1 THR A 24 -5.015 -8.414 3.584 1.00 0.00 H new ATOM 0 HG21 THR A 24 -5.320 -7.615 5.811 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.348 -5.847 6.009 1.00 0.00 H new ATOM 0 HG23 THR A 24 -6.617 -6.656 5.059 1.00 0.00 H new ATOM 306 N CYS A 25 -2.889 -4.072 3.519 1.00 0.00 N ATOM 307 CA CYS A 25 -1.604 -3.538 2.978 1.00 0.00 C ATOM 308 C CYS A 25 -0.514 -4.601 3.050 1.00 0.00 C ATOM 309 O CYS A 25 -0.156 -5.055 4.118 1.00 0.00 O ATOM 310 CB CYS A 25 -1.180 -2.312 3.779 1.00 0.00 C ATOM 311 SG CYS A 25 0.105 -1.257 3.052 1.00 0.00 S ATOM 0 H CYS A 25 -3.053 -3.911 4.513 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.752 -3.258 1.935 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.064 -1.698 3.952 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.830 -2.649 4.755 1.00 0.00 H new ATOM 316 N GLN A 26 -0.014 -4.974 1.898 1.00 0.00 N ATOM 317 CA GLN A 26 1.055 -6.011 1.848 1.00 0.00 C ATOM 318 C GLN A 26 2.356 -5.411 1.312 1.00 0.00 C ATOM 319 O GLN A 26 2.420 -4.971 0.176 1.00 0.00 O ATOM 320 CB GLN A 26 0.595 -7.136 0.917 1.00 0.00 C ATOM 321 CG GLN A 26 -0.757 -7.676 1.424 1.00 0.00 C ATOM 322 CD GLN A 26 -0.769 -9.216 1.434 1.00 0.00 C ATOM 323 OE1 GLN A 26 0.248 -9.869 1.332 1.00 0.00 O ATOM 324 NE2 GLN A 26 -1.909 -9.832 1.562 1.00 0.00 N ATOM 0 H GLN A 26 -0.302 -4.604 0.992 1.00 0.00 H new ATOM 0 HA GLN A 26 1.237 -6.395 2.852 1.00 0.00 H new ATOM 0 HB2 GLN A 26 0.495 -6.765 -0.103 1.00 0.00 H new ATOM 0 HB3 GLN A 26 1.336 -7.935 0.895 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -0.948 -7.301 2.429 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -1.561 -7.307 0.788 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -2.772 -9.295 1.649 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -1.939 -10.851 1.576 1.00 0.00 H new ATOM 333 N VAL A 27 3.366 -5.393 2.139 1.00 0.00 N ATOM 334 CA VAL A 27 4.662 -4.833 1.678 1.00 0.00 C ATOM 335 C VAL A 27 5.114 -5.571 0.424 1.00 0.00 C ATOM 336 O VAL A 27 5.151 -6.787 0.399 1.00 0.00 O ATOM 337 CB VAL A 27 5.714 -4.998 2.774 1.00 0.00 C ATOM 338 CG1 VAL A 27 7.050 -4.446 2.270 1.00 0.00 C ATOM 339 CG2 VAL A 27 5.279 -4.206 4.008 1.00 0.00 C ATOM 0 H VAL A 27 3.349 -5.737 3.099 1.00 0.00 H new ATOM 0 HA VAL A 27 4.539 -3.773 1.454 1.00 0.00 H new ATOM 0 HB VAL A 27 5.821 -6.052 3.030 1.00 0.00 H new ATOM 0 HG11 VAL A 27 7.807 -4.560 3.046 1.00 0.00 H new ATOM 0 HG12 VAL A 27 7.358 -4.995 1.380 1.00 0.00 H new ATOM 0 HG13 VAL A 27 6.938 -3.390 2.025 1.00 0.00 H new ATOM 0 HG21 VAL A 27 6.025 -4.319 4.795 1.00 0.00 H new ATOM 0 HG22 VAL A 27 5.182 -3.152 3.748 1.00 0.00 H new ATOM 0 HG23 VAL A 27 4.319 -4.582 4.362 1.00 0.00 H new ATOM 349 N LEU A 28 5.445 -4.834 -0.593 1.00 0.00 N ATOM 350 CA LEU A 28 5.877 -5.497 -1.840 1.00 0.00 C ATOM 351 C LEU A 28 7.388 -5.727 -1.699 1.00 0.00 C ATOM 352 O LEU A 28 7.891 -6.815 -1.891 1.00 0.00 O ATOM 353 CB LEU A 28 5.576 -4.548 -3.032 1.00 0.00 C ATOM 354 CG LEU A 28 5.324 -5.330 -4.353 1.00 0.00 C ATOM 355 CD1 LEU A 28 6.217 -6.530 -4.475 1.00 0.00 C ATOM 356 CD2 LEU A 28 3.879 -5.765 -4.396 1.00 0.00 C ATOM 0 H LEU A 28 5.435 -3.814 -0.613 1.00 0.00 H new ATOM 0 HA LEU A 28 5.360 -6.441 -2.015 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.702 -3.940 -2.799 1.00 0.00 H new ATOM 0 HB3 LEU A 28 6.413 -3.864 -3.170 1.00 0.00 H new ATOM 0 HG LEU A 28 5.550 -4.668 -5.189 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.007 -7.046 -5.412 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.259 -6.211 -4.462 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.034 -7.206 -3.640 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.692 -6.314 -5.319 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.667 -6.408 -3.542 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.234 -4.887 -4.359 1.00 0.00 H new ATOM 368 N ASN A 29 8.062 -4.661 -1.362 1.00 0.00 N ATOM 369 CA ASN A 29 9.536 -4.715 -1.120 1.00 0.00 C ATOM 370 C ASN A 29 9.889 -3.508 -0.219 1.00 0.00 C ATOM 371 O ASN A 29 9.025 -2.708 0.082 1.00 0.00 O ATOM 372 CB ASN A 29 10.313 -4.639 -2.448 1.00 0.00 C ATOM 373 CG ASN A 29 9.425 -5.069 -3.617 1.00 0.00 C ATOM 374 OD1 ASN A 29 8.553 -4.233 -4.111 1.00 0.00 O flip ATOM 375 ND2 ASN A 29 9.525 -6.177 -4.101 1.00 0.00 N flip ATOM 0 H ASN A 29 7.647 -3.737 -1.242 1.00 0.00 H new ATOM 0 HA ASN A 29 9.811 -5.655 -0.641 1.00 0.00 H new ATOM 0 HB2 ASN A 29 10.669 -3.621 -2.610 1.00 0.00 H new ATOM 0 HB3 ASN A 29 11.193 -5.280 -2.398 1.00 0.00 H new ATOM 0 HD21 ASN A 29 10.203 -6.839 -3.724 1.00 0.00 H new ATOM 0 HD22 ASN A 29 8.931 -6.446 -4.885 1.00 0.00 H new ATOM 382 N PRO A 30 11.138 -3.380 0.204 1.00 0.00 N ATOM 383 CA PRO A 30 11.522 -2.260 1.072 1.00 0.00 C ATOM 384 C PRO A 30 11.459 -0.922 0.323 1.00 0.00 C ATOM 385 O PRO A 30 12.130 0.025 0.683 1.00 0.00 O ATOM 386 CB PRO A 30 12.975 -2.557 1.482 1.00 0.00 C ATOM 387 CG PRO A 30 13.345 -3.946 0.882 1.00 0.00 C ATOM 388 CD PRO A 30 12.233 -4.313 -0.114 1.00 0.00 C ATOM 0 HA PRO A 30 10.849 -2.172 1.925 1.00 0.00 H new ATOM 0 HB2 PRO A 30 13.647 -1.784 1.108 1.00 0.00 H new ATOM 0 HB3 PRO A 30 13.075 -2.567 2.567 1.00 0.00 H new ATOM 0 HG2 PRO A 30 14.313 -3.905 0.382 1.00 0.00 H new ATOM 0 HG3 PRO A 30 13.423 -4.698 1.668 1.00 0.00 H new ATOM 0 HD2 PRO A 30 12.568 -4.197 -1.145 1.00 0.00 H new ATOM 0 HD3 PRO A 30 11.919 -5.350 0.004 1.00 0.00 H new ATOM 396 N TYR A 31 10.651 -0.871 -0.707 1.00 0.00 N ATOM 397 CA TYR A 31 10.538 0.384 -1.486 1.00 0.00 C ATOM 398 C TYR A 31 9.146 0.514 -2.104 1.00 0.00 C ATOM 399 O TYR A 31 8.912 1.376 -2.926 1.00 0.00 O ATOM 400 CB TYR A 31 11.559 0.328 -2.612 1.00 0.00 C ATOM 401 CG TYR A 31 12.968 0.287 -2.025 1.00 0.00 C ATOM 402 CD1 TYR A 31 13.559 -0.920 -1.709 1.00 0.00 C ATOM 403 CD2 TYR A 31 13.669 1.453 -1.808 1.00 0.00 C ATOM 404 CE1 TYR A 31 14.832 -0.958 -1.181 1.00 0.00 C ATOM 405 CE2 TYR A 31 14.943 1.416 -1.281 1.00 0.00 C ATOM 406 CZ TYR A 31 15.535 0.209 -0.966 1.00 0.00 C ATOM 407 OH TYR A 31 16.810 0.172 -0.438 1.00 0.00 O ATOM 0 H TYR A 31 10.071 -1.643 -1.035 1.00 0.00 H new ATOM 0 HA TYR A 31 10.712 1.235 -0.827 1.00 0.00 H new ATOM 0 HB2 TYR A 31 11.386 -0.553 -3.230 1.00 0.00 H new ATOM 0 HB3 TYR A 31 11.449 1.198 -3.260 1.00 0.00 H new ATOM 0 HD1 TYR A 31 13.020 -1.841 -1.877 1.00 0.00 H new ATOM 0 HD2 TYR A 31 13.218 2.403 -2.052 1.00 0.00 H new ATOM 0 HE1 TYR A 31 15.282 -1.908 -0.934 1.00 0.00 H new ATOM 0 HE2 TYR A 31 15.481 2.337 -1.114 1.00 0.00 H new ATOM 0 HH TYR A 31 17.156 1.085 -0.355 1.00 0.00 H new ATOM 417 N TYR A 32 8.248 -0.339 -1.698 1.00 0.00 N ATOM 418 CA TYR A 32 6.885 -0.281 -2.287 1.00 0.00 C ATOM 419 C TYR A 32 5.949 -1.251 -1.571 1.00 0.00 C ATOM 420 O TYR A 32 6.270 -2.408 -1.415 1.00 0.00 O ATOM 421 CB TYR A 32 7.009 -0.691 -3.762 1.00 0.00 C ATOM 422 CG TYR A 32 5.635 -0.938 -4.399 1.00 0.00 C ATOM 423 CD1 TYR A 32 4.612 -0.017 -4.283 1.00 0.00 C ATOM 424 CD2 TYR A 32 5.408 -2.095 -5.107 1.00 0.00 C ATOM 425 CE1 TYR A 32 3.386 -0.260 -4.871 1.00 0.00 C ATOM 426 CE2 TYR A 32 4.186 -2.333 -5.690 1.00 0.00 C ATOM 427 CZ TYR A 32 3.167 -1.417 -5.579 1.00 0.00 C ATOM 428 OH TYR A 32 1.940 -1.656 -6.167 1.00 0.00 O ATOM 0 H TYR A 32 8.396 -1.063 -0.995 1.00 0.00 H new ATOM 0 HA TYR A 32 6.474 0.724 -2.186 1.00 0.00 H new ATOM 0 HB2 TYR A 32 7.531 0.090 -4.314 1.00 0.00 H new ATOM 0 HB3 TYR A 32 7.614 -1.595 -3.839 1.00 0.00 H new ATOM 0 HD1 TYR A 32 4.771 0.897 -3.730 1.00 0.00 H new ATOM 0 HD2 TYR A 32 6.198 -2.824 -5.206 1.00 0.00 H new ATOM 0 HE1 TYR A 32 2.592 0.466 -4.773 1.00 0.00 H new ATOM 0 HE2 TYR A 32 4.025 -3.248 -6.240 1.00 0.00 H new ATOM 0 HH TYR A 32 2.063 -2.205 -6.969 1.00 0.00 H new ATOM 438 N SER A 33 4.820 -0.751 -1.126 1.00 0.00 N ATOM 439 CA SER A 33 3.841 -1.648 -0.447 1.00 0.00 C ATOM 440 C SER A 33 2.503 -1.546 -1.120 1.00 0.00 C ATOM 441 O SER A 33 1.863 -0.506 -1.092 1.00 0.00 O ATOM 442 CB SER A 33 3.685 -1.264 1.001 1.00 0.00 C ATOM 443 OG SER A 33 5.006 -1.288 1.519 1.00 0.00 O ATOM 0 H SER A 33 4.540 0.227 -1.204 1.00 0.00 H new ATOM 0 HA SER A 33 4.215 -2.670 -0.511 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.236 -0.276 1.104 1.00 0.00 H new ATOM 0 HB3 SER A 33 3.038 -1.964 1.530 1.00 0.00 H new ATOM 0 HG SER A 33 4.990 -1.045 2.468 1.00 0.00 H new ATOM 449 N GLN A 34 2.095 -2.641 -1.691 1.00 0.00 N ATOM 450 CA GLN A 34 0.799 -2.645 -2.416 1.00 0.00 C ATOM 451 C GLN A 34 -0.323 -3.260 -1.578 1.00 0.00 C ATOM 452 O GLN A 34 -0.078 -4.012 -0.655 1.00 0.00 O ATOM 453 CB GLN A 34 0.979 -3.471 -3.682 1.00 0.00 C ATOM 454 CG GLN A 34 -0.244 -3.307 -4.567 1.00 0.00 C ATOM 455 CD GLN A 34 0.042 -3.916 -5.939 1.00 0.00 C ATOM 456 OE1 GLN A 34 -0.384 -3.300 -7.009 1.00 0.00 O flip ATOM 457 NE2 GLN A 34 0.657 -4.957 -6.050 1.00 0.00 N flip ATOM 0 H GLN A 34 2.599 -3.528 -1.687 1.00 0.00 H new ATOM 0 HA GLN A 34 0.518 -1.616 -2.639 1.00 0.00 H new ATOM 0 HB2 GLN A 34 1.874 -3.150 -4.215 1.00 0.00 H new ATOM 0 HB3 GLN A 34 1.120 -4.522 -3.428 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -1.105 -3.796 -4.111 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -0.494 -2.251 -4.670 1.00 0.00 H new ATOM 0 HE21 GLN A 34 0.992 -5.443 -5.218 1.00 0.00 H new ATOM 0 HE22 GLN A 34 0.838 -5.346 -6.975 1.00 0.00 H new ATOM 466 N CYS A 35 -1.541 -2.919 -1.927 1.00 0.00 N ATOM 467 CA CYS A 35 -2.706 -3.478 -1.186 1.00 0.00 C ATOM 468 C CYS A 35 -3.284 -4.662 -1.958 1.00 0.00 C ATOM 469 O CYS A 35 -3.654 -4.530 -3.105 1.00 0.00 O ATOM 470 CB CYS A 35 -3.781 -2.398 -1.041 1.00 0.00 C ATOM 471 SG CYS A 35 -3.302 -0.840 -0.252 1.00 0.00 S ATOM 0 H CYS A 35 -1.774 -2.282 -2.689 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.382 -3.810 -0.200 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -4.162 -2.168 -2.036 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.609 -2.822 -0.473 1.00 0.00 H new ATOM 476 N LEU A 36 -3.351 -5.798 -1.311 1.00 0.00 N ATOM 477 CA LEU A 36 -3.882 -7.012 -2.001 1.00 0.00 C ATOM 478 C LEU A 36 -4.796 -7.799 -1.061 1.00 0.00 C ATOM 479 O LEU A 36 -5.835 -8.219 -1.542 1.00 0.00 O ATOM 480 CB LEU A 36 -2.700 -7.906 -2.414 1.00 0.00 C ATOM 481 CG LEU A 36 -1.824 -7.174 -3.452 1.00 0.00 C ATOM 482 CD1 LEU A 36 -0.558 -7.999 -3.697 1.00 0.00 C ATOM 483 CD2 LEU A 36 -2.591 -7.012 -4.780 1.00 0.00 C ATOM 484 OXT LEU A 36 -4.404 -7.935 0.086 1.00 0.00 O ATOM 0 H LEU A 36 -3.063 -5.937 -0.342 1.00 0.00 H new ATOM 0 HA LEU A 36 -4.453 -6.705 -2.878 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -2.104 -8.162 -1.538 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -3.070 -8.842 -2.833 1.00 0.00 H new ATOM 0 HG LEU A 36 -1.565 -6.185 -3.073 1.00 0.00 H new ATOM 0 HD11 LEU A 36 0.070 -7.492 -4.429 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -0.009 -8.109 -2.762 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -0.833 -8.984 -4.074 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -1.961 -6.494 -5.503 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -2.857 -7.995 -5.169 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -3.498 -6.432 -4.608 1.00 0.00 H new