USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 222 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 120:sc= 0.688 USER MOD Set 1.2: A 34 GLN : amide:sc= -0.998 K(o=-0.31,f=-1.9!) USER MOD Set 2.1: A 24 THR OG1 : rot 3:sc= 0.805 USER MOD Set 2.2: A 26 GLN : amide:sc= -1.15 K(o=-0.35,f=-5!) USER MOD Set 3.1: A 2 GLN : amide:sc= 0.336 K(o=1.3,f=-2.8!) USER MOD Set 3.2: A 3 SER OG : rot 180:sc= 0.0524 USER MOD Set 3.3: A 13 TYR OH : rot 8:sc= 0.924 USER MOD Single : A 4 HIS : no HD1:sc= -0.0468 X(o=-0.047,f=0) USER MOD Single : A 7 GLN : amide:sc= 1.01 K(o=1,f=-0.96) USER MOD Single : A 14 SER OG : rot 180:sc= 0.066 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0409 USER MOD Single : A 21 SER OG : rot 44:sc= 0.0708 USER MOD Single : A 23 THR OG1 : rot -47:sc= -0.175 USER MOD Single : A 29 ASN : amide:sc= -0.0178 X(o=-0.018,f=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 148:sc= 0.62 USER MOD ----------------------------------------------------------------- ATOM 17 N GLN A 2 -1.267 5.367 5.559 1.00 0.00 N ATOM 18 CA GLN A 2 -0.054 4.765 5.144 1.00 0.00 C ATOM 19 C GLN A 2 0.824 5.819 4.488 1.00 0.00 C ATOM 20 O GLN A 2 0.353 6.654 3.702 1.00 0.00 O ATOM 21 CB GLN A 2 -0.288 3.555 4.238 1.00 0.00 C ATOM 22 CG GLN A 2 0.978 2.746 3.979 1.00 0.00 C ATOM 23 CD GLN A 2 1.613 2.237 5.268 1.00 0.00 C ATOM 24 OE1 GLN A 2 2.457 2.908 5.879 1.00 0.00 O ATOM 25 NE2 GLN A 2 1.247 1.062 5.675 1.00 0.00 N ATOM 0 HA GLN A 2 0.464 4.373 6.020 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -1.038 2.908 4.693 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -0.695 3.895 3.286 1.00 0.00 H new ATOM 0 HG2 GLN A 2 0.740 1.899 3.335 1.00 0.00 H new ATOM 0 HG3 GLN A 2 1.697 3.363 3.441 1.00 0.00 H new ATOM 0 HE21 GLN A 2 0.550 0.535 5.150 1.00 0.00 H new ATOM 0 HE22 GLN A 2 1.656 0.665 6.521 1.00 0.00 H new ATOM 34 N SER A 3 2.057 5.788 4.839 1.00 0.00 N ATOM 35 CA SER A 3 3.035 6.750 4.424 1.00 0.00 C ATOM 36 C SER A 3 3.736 6.273 3.150 1.00 0.00 C ATOM 37 O SER A 3 3.518 5.132 2.685 1.00 0.00 O ATOM 38 CB SER A 3 4.032 6.847 5.560 1.00 0.00 C ATOM 39 OG SER A 3 4.545 5.515 5.808 1.00 0.00 O ATOM 0 H SER A 3 2.438 5.065 5.449 1.00 0.00 H new ATOM 0 HA SER A 3 2.579 7.716 4.206 1.00 0.00 H new ATOM 0 HB2 SER A 3 4.843 7.527 5.301 1.00 0.00 H new ATOM 0 HB3 SER A 3 3.555 7.246 6.455 1.00 0.00 H new ATOM 0 HG SER A 3 5.196 5.546 6.540 1.00 0.00 H new ATOM 44 N HIS A 4 4.569 7.130 2.601 1.00 0.00 N ATOM 45 CA HIS A 4 5.364 6.831 1.428 1.00 0.00 C ATOM 46 C HIS A 4 6.243 5.597 1.686 1.00 0.00 C ATOM 47 O HIS A 4 6.823 5.463 2.762 1.00 0.00 O ATOM 48 CB HIS A 4 6.235 8.048 1.083 1.00 0.00 C ATOM 49 CG HIS A 4 7.058 7.909 -0.159 1.00 0.00 C ATOM 50 ND1 HIS A 4 8.404 7.652 -0.143 1.00 0.00 N ATOM 51 CD2 HIS A 4 6.715 8.013 -1.461 1.00 0.00 C ATOM 52 CE1 HIS A 4 8.851 7.604 -1.371 1.00 0.00 C ATOM 53 NE2 HIS A 4 7.849 7.819 -2.191 1.00 0.00 N ATOM 0 H HIS A 4 4.716 8.072 2.964 1.00 0.00 H new ATOM 0 HA HIS A 4 4.705 6.612 0.587 1.00 0.00 H new ATOM 0 HB2 HIS A 4 5.589 8.919 0.976 1.00 0.00 H new ATOM 0 HB3 HIS A 4 6.902 8.247 1.922 1.00 0.00 H new ATOM 0 HD2 HIS A 4 5.728 8.212 -1.850 1.00 0.00 H new ATOM 0 HE1 HIS A 4 9.874 7.418 -1.662 1.00 0.00 H new ATOM 0 HE2 HIS A 4 7.909 7.838 -3.209 1.00 0.00 H new ATOM 62 N ALA A 5 6.258 4.684 0.707 1.00 0.00 N ATOM 63 CA ALA A 5 7.060 3.446 0.727 1.00 0.00 C ATOM 64 C ALA A 5 6.546 2.417 1.745 1.00 0.00 C ATOM 65 O ALA A 5 7.204 1.406 2.009 1.00 0.00 O ATOM 66 CB ALA A 5 8.553 3.733 0.917 1.00 0.00 C ATOM 0 H ALA A 5 5.702 4.784 -0.142 1.00 0.00 H new ATOM 0 HA ALA A 5 6.938 2.992 -0.257 1.00 0.00 H new ATOM 0 HB1 ALA A 5 9.106 2.794 0.926 1.00 0.00 H new ATOM 0 HB2 ALA A 5 8.911 4.357 0.098 1.00 0.00 H new ATOM 0 HB3 ALA A 5 8.706 4.253 1.863 1.00 0.00 H new ATOM 72 N GLY A 6 5.376 2.664 2.294 1.00 0.00 N ATOM 73 CA GLY A 6 4.775 1.719 3.196 1.00 0.00 C ATOM 74 C GLY A 6 3.767 0.858 2.474 1.00 0.00 C ATOM 75 O GLY A 6 3.235 1.280 1.447 1.00 0.00 O ATOM 0 H GLY A 6 4.828 3.508 2.130 1.00 0.00 H new ATOM 0 HA2 GLY A 6 5.547 1.090 3.639 1.00 0.00 H new ATOM 0 HA3 GLY A 6 4.288 2.249 4.014 1.00 0.00 H new ATOM 79 N GLN A 7 3.501 -0.334 2.999 1.00 0.00 N ATOM 80 CA GLN A 7 2.560 -1.265 2.378 1.00 0.00 C ATOM 81 C GLN A 7 1.141 -0.738 2.518 1.00 0.00 C ATOM 82 O GLN A 7 0.601 -0.688 3.608 1.00 0.00 O ATOM 83 CB GLN A 7 2.683 -2.663 3.002 1.00 0.00 C ATOM 84 CG GLN A 7 1.758 -3.734 2.398 1.00 0.00 C ATOM 85 CD GLN A 7 1.938 -5.077 3.091 1.00 0.00 C ATOM 86 OE1 GLN A 7 2.258 -5.126 4.263 1.00 0.00 O ATOM 87 NE2 GLN A 7 1.758 -6.165 2.386 1.00 0.00 N ATOM 0 H GLN A 7 3.926 -0.681 3.859 1.00 0.00 H new ATOM 0 HA GLN A 7 2.801 -1.349 1.318 1.00 0.00 H new ATOM 0 HB2 GLN A 7 3.715 -2.999 2.901 1.00 0.00 H new ATOM 0 HB3 GLN A 7 2.475 -2.586 4.069 1.00 0.00 H new ATOM 0 HG2 GLN A 7 0.720 -3.413 2.487 1.00 0.00 H new ATOM 0 HG3 GLN A 7 1.968 -3.841 1.334 1.00 0.00 H new ATOM 0 HE21 GLN A 7 1.490 -6.098 1.404 1.00 0.00 H new ATOM 0 HE22 GLN A 7 1.886 -7.080 2.818 1.00 0.00 H new ATOM 96 N CYS A 8 0.564 -0.337 1.425 1.00 0.00 N ATOM 97 CA CYS A 8 -0.750 0.268 1.443 1.00 0.00 C ATOM 98 C CYS A 8 -1.868 -0.715 1.223 1.00 0.00 C ATOM 99 O CYS A 8 -2.941 -0.537 1.750 1.00 0.00 O ATOM 100 CB CYS A 8 -0.846 1.354 0.405 1.00 0.00 C ATOM 101 SG CYS A 8 -0.428 0.794 -1.286 1.00 0.00 S ATOM 0 H CYS A 8 0.981 -0.416 0.497 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.870 0.681 2.444 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.859 1.756 0.405 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.179 2.170 0.683 1.00 0.00 H new ATOM 106 N GLY A 9 -1.642 -1.754 0.460 1.00 0.00 N ATOM 107 CA GLY A 9 -2.751 -2.617 0.167 1.00 0.00 C ATOM 108 C GLY A 9 -2.402 -3.764 -0.706 1.00 0.00 C ATOM 109 O GLY A 9 -2.544 -3.695 -1.924 1.00 0.00 O ATOM 0 H GLY A 9 -0.745 -2.013 0.049 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -3.161 -2.996 1.103 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -3.537 -2.033 -0.312 1.00 0.00 H new ATOM 113 N GLY A 10 -1.916 -4.792 -0.106 1.00 0.00 N ATOM 114 CA GLY A 10 -1.645 -5.994 -0.820 1.00 0.00 C ATOM 115 C GLY A 10 -2.586 -7.052 -0.352 1.00 0.00 C ATOM 116 O GLY A 10 -3.281 -6.844 0.657 1.00 0.00 O ATOM 0 H GLY A 10 -1.695 -4.827 0.889 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.762 -5.831 -1.891 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.614 -6.306 -0.656 1.00 0.00 H new ATOM 120 N ILE A 11 -2.664 -8.143 -1.063 1.00 0.00 N ATOM 121 CA ILE A 11 -3.509 -9.253 -0.665 1.00 0.00 C ATOM 122 C ILE A 11 -3.048 -9.773 0.699 1.00 0.00 C ATOM 123 O ILE A 11 -1.903 -10.171 0.862 1.00 0.00 O ATOM 124 CB ILE A 11 -3.479 -10.402 -1.719 1.00 0.00 C ATOM 125 CG1 ILE A 11 -3.997 -9.889 -3.076 1.00 0.00 C ATOM 126 CG2 ILE A 11 -4.309 -11.602 -1.244 1.00 0.00 C ATOM 127 CD1 ILE A 11 -3.918 -10.905 -4.202 1.00 0.00 C ATOM 0 H ILE A 11 -2.150 -8.295 -1.931 1.00 0.00 H new ATOM 0 HA ILE A 11 -4.537 -8.898 -0.598 1.00 0.00 H new ATOM 0 HB ILE A 11 -2.447 -10.733 -1.839 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -5.034 -9.573 -2.960 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -3.425 -9.006 -3.359 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -4.273 -12.390 -1.996 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -3.902 -11.977 -0.305 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -5.343 -11.292 -1.093 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -4.303 -10.461 -5.120 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -2.880 -11.204 -4.350 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -4.514 -11.780 -3.945 1.00 0.00 H new ATOM 139 N GLY A 12 -3.918 -9.680 1.675 1.00 0.00 N ATOM 140 CA GLY A 12 -3.583 -10.147 2.997 1.00 0.00 C ATOM 141 C GLY A 12 -3.309 -9.002 3.944 1.00 0.00 C ATOM 142 O GLY A 12 -3.158 -9.201 5.150 1.00 0.00 O ATOM 0 H GLY A 12 -4.855 -9.289 1.580 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -4.401 -10.753 3.387 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.706 -10.792 2.943 1.00 0.00 H new ATOM 146 N TYR A 13 -3.236 -7.803 3.410 1.00 0.00 N ATOM 147 CA TYR A 13 -3.020 -6.638 4.229 1.00 0.00 C ATOM 148 C TYR A 13 -4.360 -6.012 4.569 1.00 0.00 C ATOM 149 O TYR A 13 -5.038 -5.434 3.707 1.00 0.00 O ATOM 150 CB TYR A 13 -2.085 -5.643 3.529 1.00 0.00 C ATOM 151 CG TYR A 13 -1.834 -4.352 4.290 1.00 0.00 C ATOM 152 CD1 TYR A 13 -2.434 -3.176 3.888 1.00 0.00 C ATOM 153 CD2 TYR A 13 -0.994 -4.309 5.397 1.00 0.00 C ATOM 154 CE1 TYR A 13 -2.211 -1.997 4.544 1.00 0.00 C ATOM 155 CE2 TYR A 13 -0.766 -3.119 6.071 1.00 0.00 C ATOM 156 CZ TYR A 13 -1.380 -1.964 5.631 1.00 0.00 C ATOM 157 OH TYR A 13 -1.169 -0.769 6.285 1.00 0.00 O ATOM 0 H TYR A 13 -3.323 -7.612 2.412 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.529 -6.930 5.157 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.128 -6.132 3.348 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.506 -5.396 2.554 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.096 -3.187 3.035 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -0.513 -5.214 5.736 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -2.691 -1.091 4.204 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.114 -3.096 6.932 1.00 0.00 H new ATOM 0 HH TYR A 13 -1.777 -0.089 5.927 1.00 0.00 H new ATOM 167 N SER A 14 -4.728 -6.149 5.812 1.00 0.00 N ATOM 168 CA SER A 14 -5.991 -5.693 6.337 1.00 0.00 C ATOM 169 C SER A 14 -5.834 -4.403 7.158 1.00 0.00 C ATOM 170 O SER A 14 -6.781 -3.931 7.806 1.00 0.00 O ATOM 171 CB SER A 14 -6.529 -6.821 7.196 1.00 0.00 C ATOM 172 OG SER A 14 -5.453 -7.407 7.945 1.00 0.00 O ATOM 0 H SER A 14 -4.139 -6.596 6.514 1.00 0.00 H new ATOM 0 HA SER A 14 -6.677 -5.450 5.526 1.00 0.00 H new ATOM 0 HB2 SER A 14 -7.295 -6.443 7.874 1.00 0.00 H new ATOM 0 HB3 SER A 14 -7.003 -7.576 6.569 1.00 0.00 H new ATOM 0 HG SER A 14 -5.800 -8.135 8.502 1.00 0.00 H new ATOM 178 N GLY A 15 -4.646 -3.840 7.125 1.00 0.00 N ATOM 179 CA GLY A 15 -4.372 -2.632 7.869 1.00 0.00 C ATOM 180 C GLY A 15 -4.861 -1.382 7.146 1.00 0.00 C ATOM 181 O GLY A 15 -5.697 -1.480 6.239 1.00 0.00 O ATOM 0 H GLY A 15 -3.855 -4.200 6.591 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -4.850 -2.694 8.846 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -3.299 -2.551 8.044 1.00 0.00 H new ATOM 185 N PRO A 16 -4.381 -0.191 7.542 1.00 0.00 N ATOM 186 CA PRO A 16 -4.748 1.074 6.888 1.00 0.00 C ATOM 187 C PRO A 16 -4.301 1.078 5.429 1.00 0.00 C ATOM 188 O PRO A 16 -3.108 0.955 5.135 1.00 0.00 O ATOM 189 CB PRO A 16 -3.983 2.131 7.692 1.00 0.00 C ATOM 190 CG PRO A 16 -2.894 1.377 8.367 1.00 0.00 C ATOM 191 CD PRO A 16 -3.450 0.025 8.660 1.00 0.00 C ATOM 0 HA PRO A 16 -5.824 1.247 6.874 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -3.582 2.909 7.042 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -4.632 2.623 8.416 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -2.014 1.307 7.728 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -2.583 1.878 9.284 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -2.670 -0.736 8.690 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -3.960 -0.003 9.623 1.00 0.00 H new ATOM 199 N THR A 17 -5.251 1.182 4.542 1.00 0.00 N ATOM 200 CA THR A 17 -4.999 1.087 3.130 1.00 0.00 C ATOM 201 C THR A 17 -4.923 2.450 2.445 1.00 0.00 C ATOM 202 O THR A 17 -4.455 2.560 1.304 1.00 0.00 O ATOM 203 CB THR A 17 -6.085 0.211 2.489 1.00 0.00 C ATOM 204 OG1 THR A 17 -7.376 0.596 3.023 1.00 0.00 O ATOM 205 CG2 THR A 17 -5.838 -1.265 2.776 1.00 0.00 C ATOM 0 H THR A 17 -6.231 1.336 4.780 1.00 0.00 H new ATOM 0 HA THR A 17 -4.019 0.630 2.993 1.00 0.00 H new ATOM 0 HB THR A 17 -6.061 0.358 1.409 1.00 0.00 H new ATOM 0 HG1 THR A 17 -8.076 0.043 2.618 1.00 0.00 H new ATOM 0 HG21 THR A 17 -6.622 -1.862 2.310 1.00 0.00 H new ATOM 0 HG22 THR A 17 -4.870 -1.557 2.370 1.00 0.00 H new ATOM 0 HG23 THR A 17 -5.846 -1.432 3.853 1.00 0.00 H new ATOM 213 N VAL A 18 -5.382 3.483 3.119 1.00 0.00 N ATOM 214 CA VAL A 18 -5.346 4.811 2.546 1.00 0.00 C ATOM 215 C VAL A 18 -3.939 5.401 2.679 1.00 0.00 C ATOM 216 O VAL A 18 -3.280 5.230 3.709 1.00 0.00 O ATOM 217 CB VAL A 18 -6.420 5.764 3.172 1.00 0.00 C ATOM 218 CG1 VAL A 18 -6.168 6.043 4.655 1.00 0.00 C ATOM 219 CG2 VAL A 18 -6.532 7.062 2.380 1.00 0.00 C ATOM 0 H VAL A 18 -5.781 3.430 4.056 1.00 0.00 H new ATOM 0 HA VAL A 18 -5.595 4.720 1.489 1.00 0.00 H new ATOM 0 HB VAL A 18 -7.375 5.241 3.110 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -6.942 6.709 5.037 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -6.189 5.105 5.210 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -5.193 6.514 4.776 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -7.285 7.704 2.838 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -5.570 7.574 2.382 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -6.822 6.838 1.353 1.00 0.00 H new ATOM 229 N CYS A 19 -3.478 6.041 1.638 1.00 0.00 N ATOM 230 CA CYS A 19 -2.171 6.651 1.639 1.00 0.00 C ATOM 231 C CYS A 19 -2.290 8.126 1.959 1.00 0.00 C ATOM 232 O CYS A 19 -3.347 8.750 1.705 1.00 0.00 O ATOM 233 CB CYS A 19 -1.491 6.470 0.282 1.00 0.00 C ATOM 234 SG CYS A 19 -1.174 4.742 -0.182 1.00 0.00 S ATOM 0 H CYS A 19 -3.995 6.155 0.766 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.563 6.164 2.401 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -2.113 6.930 -0.486 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.544 7.010 0.290 1.00 0.00 H new ATOM 239 N ALA A 20 -1.240 8.677 2.521 1.00 0.00 N ATOM 240 CA ALA A 20 -1.172 10.083 2.855 1.00 0.00 C ATOM 241 C ALA A 20 -1.297 10.959 1.601 1.00 0.00 C ATOM 242 O ALA A 20 -1.009 10.511 0.469 1.00 0.00 O ATOM 243 CB ALA A 20 0.121 10.380 3.592 1.00 0.00 C ATOM 0 H ALA A 20 -0.397 8.156 2.763 1.00 0.00 H new ATOM 0 HA ALA A 20 -2.012 10.321 3.508 1.00 0.00 H new ATOM 0 HB1 ALA A 20 0.163 11.441 3.839 1.00 0.00 H new ATOM 0 HB2 ALA A 20 0.161 9.792 4.509 1.00 0.00 H new ATOM 0 HB3 ALA A 20 0.969 10.121 2.958 1.00 0.00 H new ATOM 249 N SER A 21 -1.737 12.174 1.798 1.00 0.00 N ATOM 250 CA SER A 21 -1.931 13.131 0.736 1.00 0.00 C ATOM 251 C SER A 21 -0.628 13.385 -0.033 1.00 0.00 C ATOM 252 O SER A 21 0.368 13.826 0.550 1.00 0.00 O ATOM 253 CB SER A 21 -2.471 14.405 1.364 1.00 0.00 C ATOM 254 OG SER A 21 -1.765 14.688 2.572 1.00 0.00 O ATOM 0 H SER A 21 -1.976 12.536 2.721 1.00 0.00 H new ATOM 0 HA SER A 21 -2.641 12.746 0.004 1.00 0.00 H new ATOM 0 HB2 SER A 21 -2.366 15.237 0.668 1.00 0.00 H new ATOM 0 HB3 SER A 21 -3.535 14.296 1.572 1.00 0.00 H new ATOM 0 HG SER A 21 -0.805 14.548 2.431 1.00 0.00 H new ATOM 260 N GLY A 22 -0.637 13.076 -1.310 1.00 0.00 N ATOM 261 CA GLY A 22 0.540 13.252 -2.123 1.00 0.00 C ATOM 262 C GLY A 22 1.115 11.929 -2.563 1.00 0.00 C ATOM 263 O GLY A 22 1.994 11.882 -3.417 1.00 0.00 O ATOM 0 H GLY A 22 -1.446 12.702 -1.806 1.00 0.00 H new ATOM 0 HA2 GLY A 22 0.291 13.850 -2.999 1.00 0.00 H new ATOM 0 HA3 GLY A 22 1.291 13.807 -1.561 1.00 0.00 H new ATOM 267 N THR A 23 0.628 10.852 -1.974 1.00 0.00 N ATOM 268 CA THR A 23 1.072 9.528 -2.343 1.00 0.00 C ATOM 269 C THR A 23 -0.115 8.708 -2.840 1.00 0.00 C ATOM 270 O THR A 23 -1.278 8.980 -2.452 1.00 0.00 O ATOM 271 CB THR A 23 1.753 8.778 -1.154 1.00 0.00 C ATOM 272 OG1 THR A 23 0.845 8.629 -0.058 1.00 0.00 O ATOM 273 CG2 THR A 23 2.997 9.507 -0.668 1.00 0.00 C ATOM 0 H THR A 23 -0.077 10.873 -1.237 1.00 0.00 H new ATOM 0 HA THR A 23 1.814 9.643 -3.133 1.00 0.00 H new ATOM 0 HB THR A 23 2.044 7.796 -1.526 1.00 0.00 H new ATOM 0 HG1 THR A 23 0.405 9.486 0.121 1.00 0.00 H new ATOM 0 HG21 THR A 23 3.442 8.955 0.159 1.00 0.00 H new ATOM 0 HG22 THR A 23 3.717 9.582 -1.483 1.00 0.00 H new ATOM 0 HG23 THR A 23 2.724 10.507 -0.331 1.00 0.00 H new ATOM 281 N THR A 24 0.147 7.759 -3.710 1.00 0.00 N ATOM 282 CA THR A 24 -0.872 6.863 -4.203 1.00 0.00 C ATOM 283 C THR A 24 -0.496 5.422 -3.903 1.00 0.00 C ATOM 284 O THR A 24 0.686 5.096 -3.841 1.00 0.00 O ATOM 285 CB THR A 24 -1.103 7.043 -5.717 1.00 0.00 C ATOM 286 OG1 THR A 24 0.152 7.084 -6.426 1.00 0.00 O ATOM 287 CG2 THR A 24 -1.892 8.303 -5.999 1.00 0.00 C ATOM 0 H THR A 24 1.075 7.587 -4.096 1.00 0.00 H new ATOM 0 HA THR A 24 -1.802 7.108 -3.690 1.00 0.00 H new ATOM 0 HB THR A 24 -1.678 6.185 -6.067 1.00 0.00 H new ATOM 0 HG1 THR A 24 0.888 6.934 -5.797 1.00 0.00 H new ATOM 0 HG21 THR A 24 -2.041 8.406 -7.074 1.00 0.00 H new ATOM 0 HG22 THR A 24 -2.861 8.245 -5.502 1.00 0.00 H new ATOM 0 HG23 THR A 24 -1.344 9.167 -5.624 1.00 0.00 H new ATOM 295 N CYS A 25 -1.474 4.582 -3.692 1.00 0.00 N ATOM 296 CA CYS A 25 -1.224 3.186 -3.405 1.00 0.00 C ATOM 297 C CYS A 25 -0.876 2.455 -4.694 1.00 0.00 C ATOM 298 O CYS A 25 -1.749 2.198 -5.539 1.00 0.00 O ATOM 299 CB CYS A 25 -2.444 2.543 -2.726 1.00 0.00 C ATOM 300 SG CYS A 25 -2.209 0.792 -2.259 1.00 0.00 S ATOM 0 H CYS A 25 -2.461 4.839 -3.713 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.382 3.110 -2.717 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.691 3.115 -1.832 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -3.299 2.616 -3.398 1.00 0.00 H new ATOM 305 N GLN A 26 0.391 2.170 -4.870 1.00 0.00 N ATOM 306 CA GLN A 26 0.870 1.512 -6.057 1.00 0.00 C ATOM 307 C GLN A 26 1.039 0.045 -5.796 1.00 0.00 C ATOM 308 O GLN A 26 1.840 -0.360 -4.942 1.00 0.00 O ATOM 309 CB GLN A 26 2.198 2.117 -6.503 1.00 0.00 C ATOM 310 CG GLN A 26 2.152 3.616 -6.765 1.00 0.00 C ATOM 311 CD GLN A 26 1.255 4.024 -7.922 1.00 0.00 C ATOM 312 OE1 GLN A 26 0.248 3.376 -8.240 1.00 0.00 O ATOM 313 NE2 GLN A 26 1.610 5.090 -8.558 1.00 0.00 N ATOM 0 H GLN A 26 1.120 2.389 -4.191 1.00 0.00 H new ATOM 0 HA GLN A 26 0.138 1.652 -6.852 1.00 0.00 H new ATOM 0 HB2 GLN A 26 2.949 1.917 -5.738 1.00 0.00 H new ATOM 0 HB3 GLN A 26 2.526 1.612 -7.412 1.00 0.00 H new ATOM 0 HG2 GLN A 26 1.810 4.120 -5.861 1.00 0.00 H new ATOM 0 HG3 GLN A 26 3.164 3.969 -6.964 1.00 0.00 H new ATOM 0 HE21 GLN A 26 2.445 5.601 -8.271 1.00 0.00 H new ATOM 0 HE22 GLN A 26 1.056 5.421 -9.348 1.00 0.00 H new ATOM 322 N VAL A 27 0.299 -0.746 -6.512 1.00 0.00 N ATOM 323 CA VAL A 27 0.338 -2.173 -6.348 1.00 0.00 C ATOM 324 C VAL A 27 1.442 -2.744 -7.220 1.00 0.00 C ATOM 325 O VAL A 27 1.331 -2.781 -8.453 1.00 0.00 O ATOM 326 CB VAL A 27 -1.018 -2.827 -6.701 1.00 0.00 C ATOM 327 CG1 VAL A 27 -0.990 -4.321 -6.414 1.00 0.00 C ATOM 328 CG2 VAL A 27 -2.150 -2.153 -5.934 1.00 0.00 C ATOM 0 H VAL A 27 -0.351 -0.423 -7.228 1.00 0.00 H new ATOM 0 HA VAL A 27 0.540 -2.395 -5.300 1.00 0.00 H new ATOM 0 HB VAL A 27 -1.195 -2.692 -7.768 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -1.955 -4.759 -6.670 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -0.208 -4.791 -7.010 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -0.787 -4.484 -5.356 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -3.097 -2.625 -6.194 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -1.975 -2.256 -4.863 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -2.188 -1.096 -6.196 1.00 0.00 H new ATOM 338 N LEU A 28 2.516 -3.131 -6.586 1.00 0.00 N ATOM 339 CA LEU A 28 3.666 -3.659 -7.284 1.00 0.00 C ATOM 340 C LEU A 28 3.505 -5.158 -7.415 1.00 0.00 C ATOM 341 O LEU A 28 3.299 -5.688 -8.497 1.00 0.00 O ATOM 342 CB LEU A 28 4.951 -3.336 -6.502 1.00 0.00 C ATOM 343 CG LEU A 28 5.192 -1.861 -6.161 1.00 0.00 C ATOM 344 CD1 LEU A 28 6.466 -1.712 -5.362 1.00 0.00 C ATOM 345 CD2 LEU A 28 5.245 -1.003 -7.421 1.00 0.00 C ATOM 0 H LEU A 28 2.622 -3.091 -5.572 1.00 0.00 H new ATOM 0 HA LEU A 28 3.739 -3.205 -8.272 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.936 -3.903 -5.571 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.802 -3.696 -7.080 1.00 0.00 H new ATOM 0 HG LEU A 28 4.355 -1.511 -5.557 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.626 -0.660 -5.126 1.00 0.00 H new ATOM 0 HD12 LEU A 28 6.384 -2.283 -4.437 1.00 0.00 H new ATOM 0 HD13 LEU A 28 7.307 -2.085 -5.946 1.00 0.00 H new ATOM 0 HD21 LEU A 28 5.417 0.038 -7.146 1.00 0.00 H new ATOM 0 HD22 LEU A 28 6.056 -1.348 -8.062 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.299 -1.085 -7.957 1.00 0.00 H new ATOM 357 N ASN A 29 3.604 -5.826 -6.303 1.00 0.00 N ATOM 358 CA ASN A 29 3.397 -7.251 -6.230 1.00 0.00 C ATOM 359 C ASN A 29 1.952 -7.470 -5.823 1.00 0.00 C ATOM 360 O ASN A 29 1.284 -6.510 -5.482 1.00 0.00 O ATOM 361 CB ASN A 29 4.355 -7.891 -5.210 1.00 0.00 C ATOM 362 CG ASN A 29 5.816 -7.824 -5.614 1.00 0.00 C ATOM 363 OD1 ASN A 29 6.326 -8.710 -6.306 1.00 0.00 O ATOM 364 ND2 ASN A 29 6.507 -6.803 -5.178 1.00 0.00 N ATOM 0 H ASN A 29 3.834 -5.395 -5.407 1.00 0.00 H new ATOM 0 HA ASN A 29 3.601 -7.719 -7.193 1.00 0.00 H new ATOM 0 HB2 ASN A 29 4.231 -7.394 -4.248 1.00 0.00 H new ATOM 0 HB3 ASN A 29 4.075 -8.935 -5.068 1.00 0.00 H new ATOM 0 HD21 ASN A 29 7.497 -6.722 -5.408 1.00 0.00 H new ATOM 0 HD22 ASN A 29 6.056 -6.088 -4.608 1.00 0.00 H new ATOM 371 N PRO A 30 1.410 -8.700 -5.860 1.00 0.00 N ATOM 372 CA PRO A 30 0.036 -8.932 -5.409 1.00 0.00 C ATOM 373 C PRO A 30 -0.120 -8.687 -3.906 1.00 0.00 C ATOM 374 O PRO A 30 -1.182 -8.286 -3.437 1.00 0.00 O ATOM 375 CB PRO A 30 -0.216 -10.413 -5.731 1.00 0.00 C ATOM 376 CG PRO A 30 0.820 -10.762 -6.736 1.00 0.00 C ATOM 377 CD PRO A 30 2.020 -9.936 -6.389 1.00 0.00 C ATOM 0 HA PRO A 30 -0.668 -8.256 -5.895 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -0.127 -11.033 -4.839 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -1.220 -10.567 -6.127 1.00 0.00 H new ATOM 0 HG2 PRO A 30 1.055 -11.826 -6.702 1.00 0.00 H new ATOM 0 HG3 PRO A 30 0.474 -10.544 -7.746 1.00 0.00 H new ATOM 0 HD2 PRO A 30 2.651 -10.427 -5.648 1.00 0.00 H new ATOM 0 HD3 PRO A 30 2.645 -9.740 -7.261 1.00 0.00 H new ATOM 385 N TYR A 31 0.941 -8.920 -3.147 1.00 0.00 N ATOM 386 CA TYR A 31 0.849 -8.753 -1.711 1.00 0.00 C ATOM 387 C TYR A 31 1.583 -7.487 -1.269 1.00 0.00 C ATOM 388 O TYR A 31 1.248 -6.890 -0.241 1.00 0.00 O ATOM 389 CB TYR A 31 1.443 -9.983 -0.992 1.00 0.00 C ATOM 390 CG TYR A 31 0.930 -11.318 -1.511 1.00 0.00 C ATOM 391 CD1 TYR A 31 -0.159 -11.947 -0.936 1.00 0.00 C ATOM 392 CD2 TYR A 31 1.546 -11.938 -2.589 1.00 0.00 C ATOM 393 CE1 TYR A 31 -0.621 -13.154 -1.420 1.00 0.00 C ATOM 394 CE2 TYR A 31 1.093 -13.137 -3.076 1.00 0.00 C ATOM 395 CZ TYR A 31 0.010 -13.743 -2.491 1.00 0.00 C ATOM 396 OH TYR A 31 -0.444 -14.947 -2.987 1.00 0.00 O ATOM 0 H TYR A 31 1.853 -9.218 -3.494 1.00 0.00 H new ATOM 0 HA TYR A 31 -0.203 -8.658 -1.443 1.00 0.00 H new ATOM 0 HB2 TYR A 31 2.528 -9.960 -1.093 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.220 -9.910 0.072 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -0.656 -11.486 -0.095 1.00 0.00 H new ATOM 0 HD2 TYR A 31 2.399 -11.467 -3.054 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -1.473 -13.633 -0.961 1.00 0.00 H new ATOM 0 HE2 TYR A 31 1.587 -13.602 -3.916 1.00 0.00 H new ATOM 0 HH TYR A 31 0.115 -15.220 -3.744 1.00 0.00 H new ATOM 406 N TYR A 32 2.563 -7.054 -2.041 1.00 0.00 N ATOM 407 CA TYR A 32 3.263 -5.839 -1.701 1.00 0.00 C ATOM 408 C TYR A 32 2.860 -4.666 -2.584 1.00 0.00 C ATOM 409 O TYR A 32 3.147 -4.646 -3.790 1.00 0.00 O ATOM 410 CB TYR A 32 4.790 -6.003 -1.677 1.00 0.00 C ATOM 411 CG TYR A 32 5.468 -4.772 -1.108 1.00 0.00 C ATOM 412 CD1 TYR A 32 5.528 -4.574 0.267 1.00 0.00 C ATOM 413 CD2 TYR A 32 6.009 -3.793 -1.935 1.00 0.00 C ATOM 414 CE1 TYR A 32 6.103 -3.442 0.801 1.00 0.00 C ATOM 415 CE2 TYR A 32 6.593 -2.663 -1.407 1.00 0.00 C ATOM 416 CZ TYR A 32 6.634 -2.490 -0.039 1.00 0.00 C ATOM 417 OH TYR A 32 7.194 -1.353 0.487 1.00 0.00 O ATOM 0 H TYR A 32 2.884 -7.518 -2.891 1.00 0.00 H new ATOM 0 HA TYR A 32 2.952 -5.612 -0.681 1.00 0.00 H new ATOM 0 HB2 TYR A 32 5.055 -6.875 -1.079 1.00 0.00 H new ATOM 0 HB3 TYR A 32 5.154 -6.187 -2.688 1.00 0.00 H new ATOM 0 HD1 TYR A 32 5.116 -5.322 0.929 1.00 0.00 H new ATOM 0 HD2 TYR A 32 5.970 -3.921 -3.007 1.00 0.00 H new ATOM 0 HE1 TYR A 32 6.137 -3.302 1.871 1.00 0.00 H new ATOM 0 HE2 TYR A 32 7.017 -1.916 -2.061 1.00 0.00 H new ATOM 0 HH TYR A 32 8.136 -1.299 0.221 1.00 0.00 H new ATOM 427 N SER A 33 2.264 -3.692 -1.977 1.00 0.00 N ATOM 428 CA SER A 33 1.882 -2.473 -2.631 1.00 0.00 C ATOM 429 C SER A 33 2.372 -1.350 -1.740 1.00 0.00 C ATOM 430 O SER A 33 2.294 -1.495 -0.525 1.00 0.00 O ATOM 431 CB SER A 33 0.361 -2.420 -2.726 1.00 0.00 C ATOM 432 OG SER A 33 -0.148 -3.620 -3.275 1.00 0.00 O ATOM 0 H SER A 33 2.021 -3.718 -0.987 1.00 0.00 H new ATOM 0 HA SER A 33 2.299 -2.398 -3.635 1.00 0.00 H new ATOM 0 HB2 SER A 33 -0.065 -2.258 -1.736 1.00 0.00 H new ATOM 0 HB3 SER A 33 0.060 -1.575 -3.345 1.00 0.00 H new ATOM 0 HG SER A 33 -1.029 -3.808 -2.889 1.00 0.00 H new ATOM 438 N GLN A 34 2.875 -0.271 -2.292 1.00 0.00 N ATOM 439 CA GLN A 34 3.389 0.805 -1.462 1.00 0.00 C ATOM 440 C GLN A 34 2.883 2.158 -1.915 1.00 0.00 C ATOM 441 O GLN A 34 2.563 2.349 -3.091 1.00 0.00 O ATOM 442 CB GLN A 34 4.931 0.801 -1.372 1.00 0.00 C ATOM 443 CG GLN A 34 5.655 0.960 -2.700 1.00 0.00 C ATOM 444 CD GLN A 34 7.169 1.118 -2.543 1.00 0.00 C ATOM 445 OE1 GLN A 34 7.826 1.769 -3.359 1.00 0.00 O ATOM 446 NE2 GLN A 34 7.741 0.550 -1.515 1.00 0.00 N ATOM 0 H GLN A 34 2.941 -0.111 -3.297 1.00 0.00 H new ATOM 0 HA GLN A 34 3.006 0.619 -0.459 1.00 0.00 H new ATOM 0 HB2 GLN A 34 5.243 1.607 -0.707 1.00 0.00 H new ATOM 0 HB3 GLN A 34 5.250 -0.134 -0.911 1.00 0.00 H new ATOM 0 HG2 GLN A 34 5.449 0.091 -3.325 1.00 0.00 H new ATOM 0 HG3 GLN A 34 5.257 1.830 -3.222 1.00 0.00 H new ATOM 0 HE21 GLN A 34 7.181 0.016 -0.851 1.00 0.00 H new ATOM 0 HE22 GLN A 34 8.747 0.641 -1.377 1.00 0.00 H new ATOM 455 N CYS A 35 2.773 3.073 -0.983 1.00 0.00 N ATOM 456 CA CYS A 35 2.340 4.420 -1.291 1.00 0.00 C ATOM 457 C CYS A 35 3.470 5.209 -1.937 1.00 0.00 C ATOM 458 O CYS A 35 4.544 5.402 -1.341 1.00 0.00 O ATOM 459 CB CYS A 35 1.849 5.139 -0.036 1.00 0.00 C ATOM 460 SG CYS A 35 0.519 4.276 0.843 1.00 0.00 S ATOM 0 H CYS A 35 2.978 2.911 0.003 1.00 0.00 H new ATOM 0 HA CYS A 35 1.510 4.352 -1.994 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.690 5.275 0.644 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.500 6.134 -0.314 1.00 0.00 H new ATOM 465 N LEU A 36 3.242 5.634 -3.147 1.00 0.00 N ATOM 466 CA LEU A 36 4.176 6.417 -3.898 1.00 0.00 C ATOM 467 C LEU A 36 3.472 7.650 -4.395 1.00 0.00 C ATOM 468 O LEU A 36 3.800 8.741 -3.945 1.00 0.00 O ATOM 469 CB LEU A 36 4.767 5.619 -5.065 1.00 0.00 C ATOM 470 CG LEU A 36 5.605 4.389 -4.689 1.00 0.00 C ATOM 471 CD1 LEU A 36 6.048 3.638 -5.934 1.00 0.00 C ATOM 472 CD2 LEU A 36 6.820 4.796 -3.860 1.00 0.00 C ATOM 473 OXT LEU A 36 2.509 7.520 -5.187 1.00 0.00 O ATOM 0 H LEU A 36 2.377 5.439 -3.650 1.00 0.00 H new ATOM 0 HA LEU A 36 5.009 6.698 -3.254 1.00 0.00 H new ATOM 0 HB2 LEU A 36 3.948 5.293 -5.706 1.00 0.00 H new ATOM 0 HB3 LEU A 36 5.389 6.289 -5.658 1.00 0.00 H new ATOM 0 HG LEU A 36 4.981 3.727 -4.089 1.00 0.00 H new ATOM 0 HD11 LEU A 36 6.640 2.770 -5.644 1.00 0.00 H new ATOM 0 HD12 LEU A 36 5.171 3.309 -6.492 1.00 0.00 H new ATOM 0 HD13 LEU A 36 6.651 4.296 -6.560 1.00 0.00 H new ATOM 0 HD21 LEU A 36 7.400 3.909 -3.604 1.00 0.00 H new ATOM 0 HD22 LEU A 36 7.441 5.482 -4.437 1.00 0.00 H new ATOM 0 HD23 LEU A 36 6.488 5.288 -2.946 1.00 0.00 H new