USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 223 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 USER MOD Set 1.2: A 34 GLN : amide:sc= -0.735 K(o=-0.74,f=-2.7!) USER MOD Single : A 3 SER OG : rot 180:sc= -0.181 USER MOD Single : A 4 HIS : no HD1:sc= -0.239 X(o=-0.24,f=0) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= -0.26 K(o=-0.26,f=-1.3) USER MOD Single : A 13 TYR OH : rot 7:sc= 0.514 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.00457 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot -3:sc= 0.856 USER MOD Single : A 24 THR OG1 : rot -21:sc= 1.16 USER MOD Single : A 26 GLN : amide:sc= -1.87! X(o=-1.9!,f=-2.3) USER MOD Single : A 29 ASN : amide:sc= -0.0484 X(o=-0.048,f=-0.14) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 155:sc= 0.955 USER MOD ----------------------------------------------------------------- ATOM 17 N ALA A 2 -3.389 -8.045 -1.692 1.00 0.00 N ATOM 18 CA ALA A 2 -2.564 -7.165 -0.902 1.00 0.00 C ATOM 19 C ALA A 2 -2.728 -7.467 0.576 1.00 0.00 C ATOM 20 O ALA A 2 -3.774 -7.963 1.013 1.00 0.00 O ATOM 21 CB ALA A 2 -2.867 -5.710 -1.203 1.00 0.00 C ATOM 0 HA ALA A 2 -1.523 -7.343 -1.171 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -2.229 -5.072 -0.592 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -2.677 -5.509 -2.258 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -3.913 -5.502 -0.976 1.00 0.00 H new ATOM 27 N SER A 3 -1.721 -7.153 1.317 1.00 0.00 N ATOM 28 CA SER A 3 -1.626 -7.512 2.700 1.00 0.00 C ATOM 29 C SER A 3 -2.005 -6.367 3.633 1.00 0.00 C ATOM 30 O SER A 3 -1.850 -5.181 3.295 1.00 0.00 O ATOM 31 CB SER A 3 -0.203 -7.978 2.944 1.00 0.00 C ATOM 32 OG SER A 3 0.751 -7.013 2.399 1.00 0.00 O ATOM 0 H SER A 3 -0.918 -6.626 0.974 1.00 0.00 H new ATOM 0 HA SER A 3 -2.339 -8.306 2.921 1.00 0.00 H new ATOM 0 HB2 SER A 3 -0.033 -8.103 4.013 1.00 0.00 H new ATOM 0 HB3 SER A 3 -0.049 -8.953 2.481 1.00 0.00 H new ATOM 0 HG SER A 3 1.665 -7.326 2.566 1.00 0.00 H new ATOM 37 N HIS A 4 -2.477 -6.729 4.809 1.00 0.00 N ATOM 38 CA HIS A 4 -2.901 -5.780 5.825 1.00 0.00 C ATOM 39 C HIS A 4 -1.655 -5.113 6.395 1.00 0.00 C ATOM 40 O HIS A 4 -0.734 -5.798 6.824 1.00 0.00 O ATOM 41 CB HIS A 4 -3.693 -6.531 6.912 1.00 0.00 C ATOM 42 CG HIS A 4 -4.351 -5.687 7.972 1.00 0.00 C ATOM 43 ND1 HIS A 4 -4.367 -6.042 9.294 1.00 0.00 N ATOM 44 CD2 HIS A 4 -5.107 -4.571 7.884 1.00 0.00 C ATOM 45 CE1 HIS A 4 -5.105 -5.196 9.976 1.00 0.00 C ATOM 46 NE2 HIS A 4 -5.568 -4.289 9.145 1.00 0.00 N ATOM 0 H HIS A 4 -2.579 -7.704 5.092 1.00 0.00 H new ATOM 0 HA HIS A 4 -3.552 -5.011 5.409 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -4.464 -7.125 6.422 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -3.017 -7.230 7.404 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -5.311 -4.005 6.987 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -5.298 -5.238 11.038 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -6.170 -3.505 9.396 1.00 0.00 H new ATOM 55 N TYR A 5 -1.615 -3.783 6.309 1.00 0.00 N ATOM 56 CA TYR A 5 -0.457 -2.947 6.717 1.00 0.00 C ATOM 57 C TYR A 5 0.645 -2.977 5.677 1.00 0.00 C ATOM 58 O TYR A 5 1.688 -2.334 5.822 1.00 0.00 O ATOM 59 CB TYR A 5 0.089 -3.246 8.133 1.00 0.00 C ATOM 60 CG TYR A 5 -0.770 -2.711 9.255 1.00 0.00 C ATOM 61 CD1 TYR A 5 -1.899 -3.382 9.675 1.00 0.00 C ATOM 62 CD2 TYR A 5 -0.437 -1.521 9.897 1.00 0.00 C ATOM 63 CE1 TYR A 5 -2.677 -2.892 10.700 1.00 0.00 C ATOM 64 CE2 TYR A 5 -1.213 -1.022 10.928 1.00 0.00 C ATOM 65 CZ TYR A 5 -2.335 -1.714 11.323 1.00 0.00 C ATOM 66 OH TYR A 5 -3.126 -1.224 12.351 1.00 0.00 O ATOM 0 H TYR A 5 -2.396 -3.234 5.948 1.00 0.00 H new ATOM 0 HA TYR A 5 -0.850 -1.932 6.776 1.00 0.00 H new ATOM 0 HB2 TYR A 5 0.190 -4.325 8.251 1.00 0.00 H new ATOM 0 HB3 TYR A 5 1.089 -2.821 8.222 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -2.178 -4.307 9.192 1.00 0.00 H new ATOM 0 HD2 TYR A 5 0.443 -0.978 9.585 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -3.557 -3.433 11.015 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -0.941 -0.099 11.418 1.00 0.00 H new ATOM 0 HH TYR A 5 -2.746 -0.384 12.684 1.00 0.00 H new ATOM 76 N GLY A 6 0.386 -3.674 4.605 1.00 0.00 N ATOM 77 CA GLY A 6 1.317 -3.764 3.539 1.00 0.00 C ATOM 78 C GLY A 6 0.978 -2.782 2.469 1.00 0.00 C ATOM 79 O GLY A 6 -0.065 -2.116 2.550 1.00 0.00 O ATOM 0 H GLY A 6 -0.480 -4.192 4.456 1.00 0.00 H new ATOM 0 HA2 GLY A 6 2.324 -3.574 3.910 1.00 0.00 H new ATOM 0 HA3 GLY A 6 1.314 -4.774 3.129 1.00 0.00 H new ATOM 83 N GLN A 7 1.825 -2.673 1.473 1.00 0.00 N ATOM 84 CA GLN A 7 1.572 -1.768 0.390 1.00 0.00 C ATOM 85 C GLN A 7 0.573 -2.414 -0.551 1.00 0.00 C ATOM 86 O GLN A 7 0.714 -3.581 -0.889 1.00 0.00 O ATOM 87 CB GLN A 7 2.862 -1.413 -0.339 1.00 0.00 C ATOM 88 CG GLN A 7 2.706 -0.331 -1.407 1.00 0.00 C ATOM 89 CD GLN A 7 4.018 -0.019 -2.087 1.00 0.00 C ATOM 90 OE1 GLN A 7 4.869 -0.877 -2.210 1.00 0.00 O ATOM 91 NE2 GLN A 7 4.203 1.200 -2.517 1.00 0.00 N ATOM 0 H GLN A 7 2.694 -3.202 1.395 1.00 0.00 H new ATOM 0 HA GLN A 7 1.160 -0.837 0.778 1.00 0.00 H new ATOM 0 HB2 GLN A 7 3.599 -1.081 0.392 1.00 0.00 H new ATOM 0 HB3 GLN A 7 3.260 -2.313 -0.807 1.00 0.00 H new ATOM 0 HG2 GLN A 7 1.980 -0.657 -2.151 1.00 0.00 H new ATOM 0 HG3 GLN A 7 2.309 0.576 -0.950 1.00 0.00 H new ATOM 0 HE21 GLN A 7 3.470 1.899 -2.399 1.00 0.00 H new ATOM 0 HE22 GLN A 7 5.081 1.453 -2.970 1.00 0.00 H new ATOM 100 N CYS A 8 -0.446 -1.683 -0.902 1.00 0.00 N ATOM 101 CA CYS A 8 -1.490 -2.203 -1.765 1.00 0.00 C ATOM 102 C CYS A 8 -1.559 -1.500 -3.104 1.00 0.00 C ATOM 103 O CYS A 8 -1.900 -2.103 -4.089 1.00 0.00 O ATOM 104 CB CYS A 8 -2.826 -2.085 -1.075 1.00 0.00 C ATOM 105 SG CYS A 8 -3.160 -0.397 -0.448 1.00 0.00 S ATOM 0 H CYS A 8 -0.584 -0.717 -0.606 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.245 -3.247 -1.959 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.615 -2.371 -1.771 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.863 -2.789 -0.244 1.00 0.00 H new ATOM 110 N GLY A 9 -1.231 -0.236 -3.151 1.00 0.00 N ATOM 111 CA GLY A 9 -1.383 0.466 -4.398 1.00 0.00 C ATOM 112 C GLY A 9 -0.681 1.769 -4.410 1.00 0.00 C ATOM 113 O GLY A 9 -1.313 2.821 -4.492 1.00 0.00 O ATOM 0 H GLY A 9 -0.869 0.313 -2.371 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -1.001 -0.155 -5.208 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -2.443 0.628 -4.592 1.00 0.00 H new ATOM 117 N GLY A 10 0.602 1.721 -4.280 1.00 0.00 N ATOM 118 CA GLY A 10 1.384 2.915 -4.321 1.00 0.00 C ATOM 119 C GLY A 10 2.110 3.001 -5.621 1.00 0.00 C ATOM 120 O GLY A 10 2.230 1.988 -6.317 1.00 0.00 O ATOM 0 H GLY A 10 1.136 0.863 -4.143 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.741 3.786 -4.195 1.00 0.00 H new ATOM 0 HA3 GLY A 10 2.096 2.923 -3.496 1.00 0.00 H new ATOM 124 N ILE A 11 2.585 4.172 -5.965 1.00 0.00 N ATOM 125 CA ILE A 11 3.335 4.353 -7.194 1.00 0.00 C ATOM 126 C ILE A 11 4.642 3.570 -7.109 1.00 0.00 C ATOM 127 O ILE A 11 5.447 3.783 -6.191 1.00 0.00 O ATOM 128 CB ILE A 11 3.640 5.842 -7.463 1.00 0.00 C ATOM 129 CG1 ILE A 11 2.345 6.652 -7.450 1.00 0.00 C ATOM 130 CG2 ILE A 11 4.347 5.998 -8.816 1.00 0.00 C ATOM 131 CD1 ILE A 11 2.551 8.142 -7.564 1.00 0.00 C ATOM 0 H ILE A 11 2.468 5.021 -5.412 1.00 0.00 H new ATOM 0 HA ILE A 11 2.726 3.983 -8.019 1.00 0.00 H new ATOM 0 HB ILE A 11 4.297 6.216 -6.678 1.00 0.00 H new ATOM 0 HG12 ILE A 11 1.712 6.319 -8.273 1.00 0.00 H new ATOM 0 HG13 ILE A 11 1.805 6.440 -6.527 1.00 0.00 H new ATOM 0 HG21 ILE A 11 4.558 7.052 -8.997 1.00 0.00 H new ATOM 0 HG22 ILE A 11 5.282 5.437 -8.805 1.00 0.00 H new ATOM 0 HG23 ILE A 11 3.704 5.615 -9.609 1.00 0.00 H new ATOM 0 HD11 ILE A 11 1.584 8.645 -7.547 1.00 0.00 H new ATOM 0 HD12 ILE A 11 3.156 8.491 -6.727 1.00 0.00 H new ATOM 0 HD13 ILE A 11 3.062 8.368 -8.500 1.00 0.00 H new ATOM 143 N GLY A 12 4.808 2.639 -8.010 1.00 0.00 N ATOM 144 CA GLY A 12 5.998 1.823 -8.037 1.00 0.00 C ATOM 145 C GLY A 12 5.707 0.401 -7.617 1.00 0.00 C ATOM 146 O GLY A 12 6.564 -0.478 -7.712 1.00 0.00 O ATOM 0 H GLY A 12 4.130 2.424 -8.741 1.00 0.00 H new ATOM 0 HA2 GLY A 12 6.420 1.827 -9.042 1.00 0.00 H new ATOM 0 HA3 GLY A 12 6.749 2.252 -7.374 1.00 0.00 H new ATOM 150 N TYR A 13 4.501 0.170 -7.156 1.00 0.00 N ATOM 151 CA TYR A 13 4.096 -1.142 -6.703 1.00 0.00 C ATOM 152 C TYR A 13 3.397 -1.887 -7.835 1.00 0.00 C ATOM 153 O TYR A 13 2.344 -1.467 -8.315 1.00 0.00 O ATOM 154 CB TYR A 13 3.186 -0.993 -5.474 1.00 0.00 C ATOM 155 CG TYR A 13 2.646 -2.281 -4.878 1.00 0.00 C ATOM 156 CD1 TYR A 13 1.304 -2.590 -4.979 1.00 0.00 C ATOM 157 CD2 TYR A 13 3.469 -3.162 -4.191 1.00 0.00 C ATOM 158 CE1 TYR A 13 0.791 -3.735 -4.418 1.00 0.00 C ATOM 159 CE2 TYR A 13 2.962 -4.321 -3.630 1.00 0.00 C ATOM 160 CZ TYR A 13 1.616 -4.597 -3.742 1.00 0.00 C ATOM 161 OH TYR A 13 1.087 -5.749 -3.180 1.00 0.00 O ATOM 0 H TYR A 13 3.774 0.882 -7.084 1.00 0.00 H new ATOM 0 HA TYR A 13 4.969 -1.726 -6.413 1.00 0.00 H new ATOM 0 HB2 TYR A 13 3.741 -0.464 -4.699 1.00 0.00 H new ATOM 0 HB3 TYR A 13 2.341 -0.362 -5.748 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.645 -1.919 -5.509 1.00 0.00 H new ATOM 0 HD2 TYR A 13 4.521 -2.940 -4.093 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -0.262 -3.956 -4.510 1.00 0.00 H new ATOM 0 HE2 TYR A 13 3.616 -5.004 -3.108 1.00 0.00 H new ATOM 0 HH TYR A 13 0.149 -5.844 -3.449 1.00 0.00 H new ATOM 171 N SER A 14 3.997 -2.968 -8.275 1.00 0.00 N ATOM 172 CA SER A 14 3.454 -3.772 -9.355 1.00 0.00 C ATOM 173 C SER A 14 2.821 -5.058 -8.818 1.00 0.00 C ATOM 174 O SER A 14 2.412 -5.943 -9.591 1.00 0.00 O ATOM 175 CB SER A 14 4.564 -4.080 -10.370 1.00 0.00 C ATOM 176 OG SER A 14 5.721 -4.629 -9.728 1.00 0.00 O ATOM 0 H SER A 14 4.877 -3.319 -7.897 1.00 0.00 H new ATOM 0 HA SER A 14 2.665 -3.210 -9.855 1.00 0.00 H new ATOM 0 HB2 SER A 14 4.192 -4.782 -11.116 1.00 0.00 H new ATOM 0 HB3 SER A 14 4.838 -3.168 -10.900 1.00 0.00 H new ATOM 0 HG SER A 14 6.410 -4.816 -10.400 1.00 0.00 H new ATOM 182 N GLY A 15 2.745 -5.159 -7.506 1.00 0.00 N ATOM 183 CA GLY A 15 2.172 -6.324 -6.880 1.00 0.00 C ATOM 184 C GLY A 15 0.663 -6.297 -6.898 1.00 0.00 C ATOM 185 O GLY A 15 0.057 -5.420 -7.528 1.00 0.00 O ATOM 0 H GLY A 15 3.074 -4.445 -6.856 1.00 0.00 H new ATOM 0 HA2 GLY A 15 2.524 -7.220 -7.392 1.00 0.00 H new ATOM 0 HA3 GLY A 15 2.520 -6.389 -5.849 1.00 0.00 H new ATOM 189 N PRO A 16 0.037 -7.256 -6.226 1.00 0.00 N ATOM 190 CA PRO A 16 -1.420 -7.330 -6.077 1.00 0.00 C ATOM 191 C PRO A 16 -1.986 -6.063 -5.432 1.00 0.00 C ATOM 192 O PRO A 16 -1.674 -5.760 -4.276 1.00 0.00 O ATOM 193 CB PRO A 16 -1.604 -8.514 -5.116 1.00 0.00 C ATOM 194 CG PRO A 16 -0.261 -8.670 -4.480 1.00 0.00 C ATOM 195 CD PRO A 16 0.694 -8.386 -5.559 1.00 0.00 C ATOM 0 HA PRO A 16 -1.930 -7.439 -7.034 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -2.376 -8.311 -4.374 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -1.902 -9.418 -5.647 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -0.134 -7.979 -3.646 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -0.124 -9.676 -4.084 1.00 0.00 H new ATOM 0 HD2 PRO A 16 1.680 -8.122 -5.178 1.00 0.00 H new ATOM 0 HD3 PRO A 16 0.827 -9.238 -6.226 1.00 0.00 H new ATOM 203 N THR A 17 -2.769 -5.330 -6.179 1.00 0.00 N ATOM 204 CA THR A 17 -3.373 -4.114 -5.686 1.00 0.00 C ATOM 205 C THR A 17 -4.700 -4.404 -5.005 1.00 0.00 C ATOM 206 O THR A 17 -5.172 -3.633 -4.166 1.00 0.00 O ATOM 207 CB THR A 17 -3.566 -3.100 -6.831 1.00 0.00 C ATOM 208 OG1 THR A 17 -4.255 -3.732 -7.932 1.00 0.00 O ATOM 209 CG2 THR A 17 -2.223 -2.567 -7.323 1.00 0.00 C ATOM 0 H THR A 17 -3.007 -5.556 -7.145 1.00 0.00 H new ATOM 0 HA THR A 17 -2.699 -3.679 -4.948 1.00 0.00 H new ATOM 0 HB THR A 17 -4.156 -2.267 -6.449 1.00 0.00 H new ATOM 0 HG1 THR A 17 -4.377 -3.084 -8.657 1.00 0.00 H new ATOM 0 HG21 THR A 17 -2.388 -1.854 -8.131 1.00 0.00 H new ATOM 0 HG22 THR A 17 -1.705 -2.072 -6.502 1.00 0.00 H new ATOM 0 HG23 THR A 17 -1.615 -3.395 -7.689 1.00 0.00 H new ATOM 217 N VAL A 18 -5.289 -5.530 -5.370 1.00 0.00 N ATOM 218 CA VAL A 18 -6.539 -5.965 -4.798 1.00 0.00 C ATOM 219 C VAL A 18 -6.288 -6.423 -3.368 1.00 0.00 C ATOM 220 O VAL A 18 -5.518 -7.353 -3.148 1.00 0.00 O ATOM 221 CB VAL A 18 -7.156 -7.133 -5.623 1.00 0.00 C ATOM 222 CG1 VAL A 18 -8.482 -7.592 -5.030 1.00 0.00 C ATOM 223 CG2 VAL A 18 -7.340 -6.723 -7.079 1.00 0.00 C ATOM 0 H VAL A 18 -4.909 -6.165 -6.072 1.00 0.00 H new ATOM 0 HA VAL A 18 -7.244 -5.134 -4.812 1.00 0.00 H new ATOM 0 HB VAL A 18 -6.461 -7.971 -5.580 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -8.886 -8.408 -5.630 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -8.324 -7.936 -4.008 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -9.187 -6.760 -5.028 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -7.772 -7.552 -7.639 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -8.007 -5.862 -7.133 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -6.373 -6.461 -7.508 1.00 0.00 H new ATOM 233 N CYS A 19 -6.884 -5.754 -2.415 1.00 0.00 N ATOM 234 CA CYS A 19 -6.716 -6.104 -1.018 1.00 0.00 C ATOM 235 C CYS A 19 -7.416 -7.381 -0.637 1.00 0.00 C ATOM 236 O CYS A 19 -8.312 -7.866 -1.344 1.00 0.00 O ATOM 237 CB CYS A 19 -7.139 -4.985 -0.088 1.00 0.00 C ATOM 238 SG CYS A 19 -5.923 -3.677 0.118 1.00 0.00 S ATOM 0 H CYS A 19 -7.497 -4.955 -2.578 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.645 -6.268 -0.898 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -8.063 -4.547 -0.466 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -7.364 -5.410 0.890 1.00 0.00 H new ATOM 243 N ALA A 20 -6.985 -7.924 0.476 1.00 0.00 N ATOM 244 CA ALA A 20 -7.532 -9.121 1.030 1.00 0.00 C ATOM 245 C ALA A 20 -8.917 -8.841 1.623 1.00 0.00 C ATOM 246 O ALA A 20 -9.274 -7.669 1.878 1.00 0.00 O ATOM 247 CB ALA A 20 -6.583 -9.651 2.088 1.00 0.00 C ATOM 0 H ALA A 20 -6.224 -7.529 1.029 1.00 0.00 H new ATOM 0 HA ALA A 20 -7.649 -9.873 0.250 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -6.991 -10.566 2.518 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -5.615 -9.864 1.635 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -6.460 -8.905 2.873 1.00 0.00 H new ATOM 253 N SER A 21 -9.673 -9.890 1.847 1.00 0.00 N ATOM 254 CA SER A 21 -11.025 -9.791 2.357 1.00 0.00 C ATOM 255 C SER A 21 -11.062 -9.151 3.755 1.00 0.00 C ATOM 256 O SER A 21 -10.543 -9.709 4.727 1.00 0.00 O ATOM 257 CB SER A 21 -11.641 -11.184 2.385 1.00 0.00 C ATOM 258 OG SER A 21 -11.552 -11.785 1.096 1.00 0.00 O ATOM 0 H SER A 21 -9.365 -10.848 1.679 1.00 0.00 H new ATOM 0 HA SER A 21 -11.603 -9.142 1.699 1.00 0.00 H new ATOM 0 HB2 SER A 21 -11.126 -11.803 3.120 1.00 0.00 H new ATOM 0 HB3 SER A 21 -12.684 -11.123 2.695 1.00 0.00 H new ATOM 0 HG SER A 21 -11.949 -12.681 1.125 1.00 0.00 H new ATOM 264 N GLY A 22 -11.639 -7.966 3.829 1.00 0.00 N ATOM 265 CA GLY A 22 -11.777 -7.271 5.089 1.00 0.00 C ATOM 266 C GLY A 22 -10.875 -6.061 5.173 1.00 0.00 C ATOM 267 O GLY A 22 -11.008 -5.230 6.076 1.00 0.00 O ATOM 0 H GLY A 22 -12.020 -7.465 3.026 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -12.813 -6.960 5.219 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -11.544 -7.954 5.906 1.00 0.00 H new ATOM 271 N THR A 23 -9.982 -5.939 4.228 1.00 0.00 N ATOM 272 CA THR A 23 -9.049 -4.840 4.218 1.00 0.00 C ATOM 273 C THR A 23 -9.279 -3.935 3.011 1.00 0.00 C ATOM 274 O THR A 23 -9.789 -4.402 1.977 1.00 0.00 O ATOM 275 CB THR A 23 -7.586 -5.354 4.279 1.00 0.00 C ATOM 276 OG1 THR A 23 -7.361 -6.384 3.292 1.00 0.00 O ATOM 277 CG2 THR A 23 -7.283 -5.918 5.643 1.00 0.00 C ATOM 0 H THR A 23 -9.879 -6.590 3.450 1.00 0.00 H new ATOM 0 HA THR A 23 -9.223 -4.240 5.111 1.00 0.00 H new ATOM 0 HB THR A 23 -6.930 -4.508 4.075 1.00 0.00 H new ATOM 0 HG1 THR A 23 -8.198 -6.571 2.817 1.00 0.00 H new ATOM 0 HG21 THR A 23 -6.253 -6.274 5.669 1.00 0.00 H new ATOM 0 HG22 THR A 23 -7.417 -5.141 6.396 1.00 0.00 H new ATOM 0 HG23 THR A 23 -7.959 -6.747 5.852 1.00 0.00 H new ATOM 285 N THR A 24 -8.940 -2.661 3.139 1.00 0.00 N ATOM 286 CA THR A 24 -9.134 -1.707 2.067 1.00 0.00 C ATOM 287 C THR A 24 -7.842 -0.953 1.786 1.00 0.00 C ATOM 288 O THR A 24 -7.106 -0.613 2.714 1.00 0.00 O ATOM 289 CB THR A 24 -10.291 -0.705 2.363 1.00 0.00 C ATOM 290 OG1 THR A 24 -10.134 -0.079 3.660 1.00 0.00 O ATOM 291 CG2 THR A 24 -11.650 -1.390 2.285 1.00 0.00 C ATOM 0 H THR A 24 -8.526 -2.265 3.983 1.00 0.00 H new ATOM 0 HA THR A 24 -9.420 -2.276 1.182 1.00 0.00 H new ATOM 0 HB THR A 24 -10.243 0.068 1.596 1.00 0.00 H new ATOM 0 HG1 THR A 24 -9.554 -0.633 4.223 1.00 0.00 H new ATOM 0 HG21 THR A 24 -12.436 -0.665 2.496 1.00 0.00 H new ATOM 0 HG22 THR A 24 -11.794 -1.800 1.285 1.00 0.00 H new ATOM 0 HG23 THR A 24 -11.694 -2.196 3.018 1.00 0.00 H new ATOM 299 N CYS A 25 -7.553 -0.719 0.534 1.00 0.00 N ATOM 300 CA CYS A 25 -6.333 -0.042 0.158 1.00 0.00 C ATOM 301 C CYS A 25 -6.433 1.436 0.484 1.00 0.00 C ATOM 302 O CYS A 25 -7.225 2.161 -0.114 1.00 0.00 O ATOM 303 CB CYS A 25 -6.037 -0.236 -1.328 1.00 0.00 C ATOM 304 SG CYS A 25 -4.404 0.399 -1.835 1.00 0.00 S ATOM 0 H CYS A 25 -8.148 -0.988 -0.250 1.00 0.00 H new ATOM 0 HA CYS A 25 -5.512 -0.476 0.728 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -6.095 -1.298 -1.566 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -6.810 0.264 -1.912 1.00 0.00 H new ATOM 309 N GLN A 26 -5.667 1.881 1.440 1.00 0.00 N ATOM 310 CA GLN A 26 -5.705 3.243 1.842 1.00 0.00 C ATOM 311 C GLN A 26 -4.417 3.945 1.459 1.00 0.00 C ATOM 312 O GLN A 26 -3.330 3.584 1.931 1.00 0.00 O ATOM 313 CB GLN A 26 -5.960 3.339 3.342 1.00 0.00 C ATOM 314 CG GLN A 26 -7.283 2.724 3.775 1.00 0.00 C ATOM 315 CD GLN A 26 -7.643 3.037 5.209 1.00 0.00 C ATOM 316 OE1 GLN A 26 -7.294 4.099 5.739 1.00 0.00 O ATOM 317 NE2 GLN A 26 -8.311 2.126 5.855 1.00 0.00 N ATOM 0 H GLN A 26 -5.003 1.304 1.957 1.00 0.00 H new ATOM 0 HA GLN A 26 -6.524 3.743 1.324 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -5.147 2.843 3.873 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -5.942 4.388 3.639 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -8.076 3.086 3.121 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -7.233 1.643 3.647 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -8.582 1.262 5.385 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -8.564 2.276 6.832 1.00 0.00 H new ATOM 326 N VAL A 27 -4.526 4.910 0.578 1.00 0.00 N ATOM 327 CA VAL A 27 -3.383 5.694 0.164 1.00 0.00 C ATOM 328 C VAL A 27 -2.970 6.603 1.317 1.00 0.00 C ATOM 329 O VAL A 27 -3.723 7.516 1.705 1.00 0.00 O ATOM 330 CB VAL A 27 -3.694 6.540 -1.114 1.00 0.00 C ATOM 331 CG1 VAL A 27 -2.528 7.442 -1.479 1.00 0.00 C ATOM 332 CG2 VAL A 27 -4.021 5.632 -2.291 1.00 0.00 C ATOM 0 H VAL A 27 -5.403 5.174 0.129 1.00 0.00 H new ATOM 0 HA VAL A 27 -2.567 5.018 -0.092 1.00 0.00 H new ATOM 0 HB VAL A 27 -4.558 7.165 -0.888 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -2.777 8.016 -2.372 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -2.324 8.125 -0.654 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -1.645 6.834 -1.674 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -4.234 6.239 -3.171 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -3.170 4.982 -2.496 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -4.893 5.024 -2.050 1.00 0.00 H new ATOM 342 N LEU A 28 -1.820 6.321 1.904 1.00 0.00 N ATOM 343 CA LEU A 28 -1.334 7.103 3.026 1.00 0.00 C ATOM 344 C LEU A 28 -0.503 8.242 2.495 1.00 0.00 C ATOM 345 O LEU A 28 -0.656 9.395 2.902 1.00 0.00 O ATOM 346 CB LEU A 28 -0.444 6.268 3.967 1.00 0.00 C ATOM 347 CG LEU A 28 -0.985 4.945 4.519 1.00 0.00 C ATOM 348 CD1 LEU A 28 -0.025 4.401 5.558 1.00 0.00 C ATOM 349 CD2 LEU A 28 -2.371 5.091 5.117 1.00 0.00 C ATOM 0 H LEU A 28 -1.206 5.557 1.622 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.199 7.457 3.587 1.00 0.00 H new ATOM 0 HB2 LEU A 28 0.482 6.049 3.436 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -0.183 6.897 4.818 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.069 4.249 3.685 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.409 3.460 5.951 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.949 4.232 5.100 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.076 5.120 6.371 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.708 4.125 5.494 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.340 5.809 5.936 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.062 5.443 4.351 1.00 0.00 H new ATOM 361 N ASN A 29 0.363 7.897 1.582 1.00 0.00 N ATOM 362 CA ASN A 29 1.291 8.805 0.960 1.00 0.00 C ATOM 363 C ASN A 29 1.151 8.550 -0.526 1.00 0.00 C ATOM 364 O ASN A 29 0.544 7.551 -0.885 1.00 0.00 O ATOM 365 CB ASN A 29 2.732 8.470 1.398 1.00 0.00 C ATOM 366 CG ASN A 29 2.967 8.479 2.895 1.00 0.00 C ATOM 367 OD1 ASN A 29 2.329 9.210 3.648 1.00 0.00 O ATOM 368 ND2 ASN A 29 3.880 7.661 3.339 1.00 0.00 N ATOM 0 H ASN A 29 0.446 6.941 1.237 1.00 0.00 H new ATOM 0 HA ASN A 29 1.090 9.842 1.231 1.00 0.00 H new ATOM 0 HB2 ASN A 29 2.993 7.485 1.011 1.00 0.00 H new ATOM 0 HB3 ASN A 29 3.412 9.185 0.935 1.00 0.00 H new ATOM 0 HD21 ASN A 29 4.082 7.615 4.338 1.00 0.00 H new ATOM 0 HD22 ASN A 29 4.393 7.067 2.688 1.00 0.00 H new ATOM 375 N PRO A 30 1.713 9.381 -1.430 1.00 0.00 N ATOM 376 CA PRO A 30 1.523 9.159 -2.857 1.00 0.00 C ATOM 377 C PRO A 30 2.134 7.841 -3.345 1.00 0.00 C ATOM 378 O PRO A 30 1.584 7.178 -4.229 1.00 0.00 O ATOM 379 CB PRO A 30 2.184 10.347 -3.554 1.00 0.00 C ATOM 380 CG PRO A 30 2.806 11.202 -2.489 1.00 0.00 C ATOM 381 CD PRO A 30 2.546 10.571 -1.144 1.00 0.00 C ATOM 0 HA PRO A 30 0.460 9.082 -3.084 1.00 0.00 H new ATOM 0 HB2 PRO A 30 2.939 10.005 -4.262 1.00 0.00 H new ATOM 0 HB3 PRO A 30 1.449 10.916 -4.123 1.00 0.00 H new ATOM 0 HG2 PRO A 30 3.878 11.297 -2.660 1.00 0.00 H new ATOM 0 HG3 PRO A 30 2.388 12.208 -2.521 1.00 0.00 H new ATOM 0 HD2 PRO A 30 3.478 10.291 -0.653 1.00 0.00 H new ATOM 0 HD3 PRO A 30 2.030 11.262 -0.478 1.00 0.00 H new ATOM 389 N TYR A 31 3.249 7.441 -2.773 1.00 0.00 N ATOM 390 CA TYR A 31 3.868 6.218 -3.214 1.00 0.00 C ATOM 391 C TYR A 31 3.595 5.089 -2.235 1.00 0.00 C ATOM 392 O TYR A 31 3.625 3.925 -2.605 1.00 0.00 O ATOM 393 CB TYR A 31 5.383 6.396 -3.437 1.00 0.00 C ATOM 394 CG TYR A 31 5.752 7.431 -4.495 1.00 0.00 C ATOM 395 CD1 TYR A 31 6.323 7.051 -5.700 1.00 0.00 C ATOM 396 CD2 TYR A 31 5.510 8.783 -4.288 1.00 0.00 C ATOM 397 CE1 TYR A 31 6.639 7.989 -6.664 1.00 0.00 C ATOM 398 CE2 TYR A 31 5.820 9.718 -5.240 1.00 0.00 C ATOM 399 CZ TYR A 31 6.384 9.322 -6.423 1.00 0.00 C ATOM 400 OH TYR A 31 6.682 10.268 -7.374 1.00 0.00 O ATOM 0 H TYR A 31 3.733 7.932 -2.021 1.00 0.00 H new ATOM 0 HA TYR A 31 3.424 5.954 -4.174 1.00 0.00 H new ATOM 0 HB2 TYR A 31 5.845 6.681 -2.492 1.00 0.00 H new ATOM 0 HB3 TYR A 31 5.810 5.435 -3.723 1.00 0.00 H new ATOM 0 HD1 TYR A 31 6.524 6.007 -5.888 1.00 0.00 H new ATOM 0 HD2 TYR A 31 5.068 9.104 -3.356 1.00 0.00 H new ATOM 0 HE1 TYR A 31 7.082 7.680 -7.599 1.00 0.00 H new ATOM 0 HE2 TYR A 31 5.620 10.764 -5.058 1.00 0.00 H new ATOM 0 HH TYR A 31 6.437 11.156 -7.040 1.00 0.00 H new ATOM 410 N TYR A 32 3.332 5.410 -0.994 1.00 0.00 N ATOM 411 CA TYR A 32 3.013 4.376 -0.043 1.00 0.00 C ATOM 412 C TYR A 32 1.519 4.318 0.256 1.00 0.00 C ATOM 413 O TYR A 32 0.951 5.237 0.854 1.00 0.00 O ATOM 414 CB TYR A 32 3.825 4.495 1.254 1.00 0.00 C ATOM 415 CG TYR A 32 3.655 3.280 2.154 1.00 0.00 C ATOM 416 CD1 TYR A 32 4.339 2.107 1.883 1.00 0.00 C ATOM 417 CD2 TYR A 32 2.805 3.303 3.253 1.00 0.00 C ATOM 418 CE1 TYR A 32 4.187 0.989 2.672 1.00 0.00 C ATOM 419 CE2 TYR A 32 2.646 2.190 4.056 1.00 0.00 C ATOM 420 CZ TYR A 32 3.343 1.029 3.758 1.00 0.00 C ATOM 421 OH TYR A 32 3.195 -0.103 4.540 1.00 0.00 O ATOM 0 H TYR A 32 3.332 6.360 -0.623 1.00 0.00 H new ATOM 0 HA TYR A 32 3.298 3.436 -0.516 1.00 0.00 H new ATOM 0 HB2 TYR A 32 4.880 4.619 1.010 1.00 0.00 H new ATOM 0 HB3 TYR A 32 3.515 5.390 1.793 1.00 0.00 H new ATOM 0 HD1 TYR A 32 5.006 2.068 1.035 1.00 0.00 H new ATOM 0 HD2 TYR A 32 2.259 4.206 3.483 1.00 0.00 H new ATOM 0 HE1 TYR A 32 4.728 0.084 2.439 1.00 0.00 H new ATOM 0 HE2 TYR A 32 1.984 2.224 4.909 1.00 0.00 H new ATOM 0 HH TYR A 32 3.471 0.096 5.459 1.00 0.00 H new ATOM 431 N SER A 33 0.908 3.239 -0.114 1.00 0.00 N ATOM 432 CA SER A 33 -0.479 3.012 0.178 1.00 0.00 C ATOM 433 C SER A 33 -0.558 1.741 0.993 1.00 0.00 C ATOM 434 O SER A 33 -0.010 0.719 0.580 1.00 0.00 O ATOM 435 CB SER A 33 -1.258 2.886 -1.124 1.00 0.00 C ATOM 436 OG SER A 33 -0.946 3.975 -1.981 1.00 0.00 O ATOM 0 H SER A 33 1.356 2.483 -0.631 1.00 0.00 H new ATOM 0 HA SER A 33 -0.914 3.839 0.739 1.00 0.00 H new ATOM 0 HB2 SER A 33 -1.013 1.944 -1.615 1.00 0.00 H new ATOM 0 HB3 SER A 33 -2.328 2.869 -0.918 1.00 0.00 H new ATOM 0 HG SER A 33 -1.099 3.712 -2.913 1.00 0.00 H new ATOM 442 N GLN A 34 -1.211 1.802 2.117 1.00 0.00 N ATOM 443 CA GLN A 34 -1.248 0.708 3.057 1.00 0.00 C ATOM 444 C GLN A 34 -2.643 0.132 3.114 1.00 0.00 C ATOM 445 O GLN A 34 -3.620 0.873 3.132 1.00 0.00 O ATOM 446 CB GLN A 34 -0.817 1.233 4.426 1.00 0.00 C ATOM 447 CG GLN A 34 -0.796 0.217 5.545 1.00 0.00 C ATOM 448 CD GLN A 34 -0.274 0.801 6.851 1.00 0.00 C ATOM 449 OE1 GLN A 34 -1.030 1.338 7.654 1.00 0.00 O ATOM 450 NE2 GLN A 34 1.002 0.666 7.095 1.00 0.00 N ATOM 0 H GLN A 34 -1.741 2.621 2.415 1.00 0.00 H new ATOM 0 HA GLN A 34 -0.569 -0.086 2.746 1.00 0.00 H new ATOM 0 HB2 GLN A 34 0.181 1.662 4.332 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -1.487 2.044 4.710 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -1.803 -0.169 5.700 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -0.172 -0.628 5.253 1.00 0.00 H new ATOM 0 HE21 GLN A 34 1.608 0.215 6.409 1.00 0.00 H new ATOM 0 HE22 GLN A 34 1.393 1.011 7.972 1.00 0.00 H new ATOM 459 N CYS A 35 -2.749 -1.165 3.109 1.00 0.00 N ATOM 460 CA CYS A 35 -4.048 -1.768 3.155 1.00 0.00 C ATOM 461 C CYS A 35 -4.509 -1.907 4.585 1.00 0.00 C ATOM 462 O CYS A 35 -3.893 -2.623 5.397 1.00 0.00 O ATOM 463 CB CYS A 35 -4.081 -3.109 2.457 1.00 0.00 C ATOM 464 SG CYS A 35 -5.743 -3.693 2.134 1.00 0.00 S ATOM 0 H CYS A 35 -1.965 -1.816 3.074 1.00 0.00 H new ATOM 0 HA CYS A 35 -4.732 -1.109 2.619 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.539 -3.034 1.514 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -3.557 -3.843 3.069 1.00 0.00 H new ATOM 469 N LEU A 36 -5.552 -1.216 4.890 1.00 0.00 N ATOM 470 CA LEU A 36 -6.147 -1.212 6.173 1.00 0.00 C ATOM 471 C LEU A 36 -7.591 -1.570 5.981 1.00 0.00 C ATOM 472 O LEU A 36 -7.948 -2.716 6.211 1.00 0.00 O ATOM 473 CB LEU A 36 -6.008 0.166 6.825 1.00 0.00 C ATOM 474 CG LEU A 36 -4.583 0.660 7.080 1.00 0.00 C ATOM 475 CD1 LEU A 36 -4.602 2.105 7.552 1.00 0.00 C ATOM 476 CD2 LEU A 36 -3.895 -0.223 8.111 1.00 0.00 C ATOM 477 OXT LEU A 36 -8.363 -0.727 5.490 1.00 0.00 O ATOM 0 H LEU A 36 -6.031 -0.614 4.220 1.00 0.00 H new ATOM 0 HA LEU A 36 -5.657 -1.927 6.834 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -6.514 0.895 6.192 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -6.538 0.148 7.777 1.00 0.00 H new ATOM 0 HG LEU A 36 -4.023 0.606 6.146 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -3.581 2.443 7.730 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -5.064 2.731 6.789 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -5.174 2.178 8.477 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -2.882 0.140 8.283 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -4.454 -0.194 9.046 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -3.856 -1.248 7.744 1.00 0.00 H new