USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 208 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 10 TYR OH : rot 180:sc= 1.09 USER MOD Set 1.2: A 28 SER OG : rot 2:sc= 1.27 USER MOD Set 2.1: A 8 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 12 GLN :FLIP amide:sc= -0.0193 F(o=-2.4!,f=-0.019) USER MOD Single : A 4 GLN :FLIP amide:sc= -0.141 F(o=-0.82,f=-0.14) USER MOD Single : A 5 GLN :FLIP amide:sc= -0.794 F(o=-1.7,f=-0.79) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 ASN : amide:sc= -0.0583 X(o=-0.058,f=-0.084) USER MOD Single : A 16 ASN : amide:sc=-0.000412 K(o=-0.00041,f=-0.88) USER MOD Single : A 17 LYS NZ :NH3+ 163:sc= -0.0456 (180deg=-0.321) USER MOD Single : A 22 GLN : amide:sc= -0.0636 X(o=-0.064,f=-0.14) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= -0.411 K(o=-0.41,f=-1.3) USER MOD Single : A 26 MET CE :methyl 150:sc= -0.534 (180deg=-1.53) USER MOD ----------------------------------------------------------------- ATOM 35 N GLN A 4 -10.332 5.840 -1.900 1.00 0.00 N ATOM 36 CA GLN A 4 -9.297 6.846 -1.691 1.00 0.00 C ATOM 37 C GLN A 4 -8.298 6.402 -0.630 1.00 0.00 C ATOM 38 O GLN A 4 -7.091 6.590 -0.791 1.00 0.00 O ATOM 39 CB GLN A 4 -9.901 8.199 -1.306 1.00 0.00 C ATOM 40 CG GLN A 4 -10.757 8.831 -2.407 1.00 0.00 C ATOM 41 CD GLN A 4 -9.986 9.084 -3.694 1.00 0.00 C ATOM 42 OE1 GLN A 4 -8.700 9.388 -3.581 1.00 0.00 O flip ATOM 43 NE2 GLN A 4 -10.553 9.027 -4.786 1.00 0.00 N flip ATOM 0 HA GLN A 4 -8.769 6.961 -2.638 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -10.512 8.072 -0.412 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -9.095 8.885 -1.047 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -11.603 8.178 -2.620 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -11.166 9.774 -2.044 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -11.544 8.790 -4.834 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -10.032 9.217 -5.642 1.00 0.00 H new ATOM 52 N GLN A 5 -8.795 5.804 0.446 1.00 0.00 N ATOM 53 CA GLN A 5 -7.919 5.350 1.520 1.00 0.00 C ATOM 54 C GLN A 5 -7.093 4.156 1.056 1.00 0.00 C ATOM 55 O GLN A 5 -5.925 4.010 1.420 1.00 0.00 O ATOM 56 CB GLN A 5 -8.708 4.996 2.791 1.00 0.00 C ATOM 57 CG GLN A 5 -9.263 3.580 2.819 1.00 0.00 C ATOM 58 CD GLN A 5 -10.015 3.264 4.099 1.00 0.00 C ATOM 59 OE1 GLN A 5 -9.630 3.900 5.199 1.00 0.00 O flip ATOM 60 NE2 GLN A 5 -10.940 2.451 4.102 1.00 0.00 N flip ATOM 0 H GLN A 5 -9.787 5.624 0.598 1.00 0.00 H new ATOM 0 HA GLN A 5 -7.249 6.173 1.771 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -8.059 5.135 3.656 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -9.535 5.698 2.897 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -9.930 3.440 1.968 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -8.443 2.872 2.701 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -11.209 1.981 3.238 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -11.437 2.248 4.969 1.00 0.00 H new ATOM 69 N ALA A 6 -7.704 3.312 0.238 1.00 0.00 N ATOM 70 CA ALA A 6 -7.010 2.165 -0.326 1.00 0.00 C ATOM 71 C ALA A 6 -5.936 2.626 -1.300 1.00 0.00 C ATOM 72 O ALA A 6 -4.819 2.109 -1.296 1.00 0.00 O ATOM 73 CB ALA A 6 -7.988 1.222 -1.013 1.00 0.00 C ATOM 0 H ALA A 6 -8.679 3.400 -0.050 1.00 0.00 H new ATOM 0 HA ALA A 6 -6.532 1.619 0.487 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -7.445 0.372 -1.427 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -8.720 0.866 -0.288 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -8.500 1.751 -1.817 1.00 0.00 H new ATOM 79 N LYS A 7 -6.272 3.623 -2.111 1.00 0.00 N ATOM 80 CA LYS A 7 -5.333 4.166 -3.085 1.00 0.00 C ATOM 81 C LYS A 7 -4.149 4.813 -2.369 1.00 0.00 C ATOM 82 O LYS A 7 -3.013 4.748 -2.838 1.00 0.00 O ATOM 83 CB LYS A 7 -6.034 5.188 -3.988 1.00 0.00 C ATOM 84 CG LYS A 7 -5.227 5.581 -5.218 1.00 0.00 C ATOM 85 CD LYS A 7 -5.018 4.385 -6.157 1.00 0.00 C ATOM 86 CE LYS A 7 -6.341 3.850 -6.703 1.00 0.00 C ATOM 87 NZ LYS A 7 -6.140 2.707 -7.631 1.00 0.00 N ATOM 0 H LYS A 7 -7.188 4.072 -2.113 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.963 3.351 -3.707 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -6.991 4.778 -4.310 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -6.251 6.084 -3.406 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -5.742 6.380 -5.753 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -4.259 5.976 -4.909 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -4.377 4.683 -6.987 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -4.498 3.590 -5.622 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -6.975 3.536 -5.874 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -6.869 4.650 -7.222 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -7.063 2.375 -7.978 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -5.557 3.012 -8.436 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -5.660 1.933 -7.129 1.00 0.00 H new ATOM 101 N TYR A 8 -4.432 5.424 -1.220 1.00 0.00 N ATOM 102 CA TYR A 8 -3.396 6.023 -0.388 1.00 0.00 C ATOM 103 C TYR A 8 -2.470 4.941 0.166 1.00 0.00 C ATOM 104 O TYR A 8 -1.251 5.117 0.223 1.00 0.00 O ATOM 105 CB TYR A 8 -4.032 6.809 0.765 1.00 0.00 C ATOM 106 CG TYR A 8 -3.039 7.576 1.608 1.00 0.00 C ATOM 107 CD1 TYR A 8 -2.603 8.834 1.223 1.00 0.00 C ATOM 108 CD2 TYR A 8 -2.546 7.042 2.793 1.00 0.00 C ATOM 109 CE1 TYR A 8 -1.703 9.541 1.994 1.00 0.00 C ATOM 110 CE2 TYR A 8 -1.646 7.741 3.569 1.00 0.00 C ATOM 111 CZ TYR A 8 -1.227 8.991 3.165 1.00 0.00 C ATOM 112 OH TYR A 8 -0.329 9.692 3.935 1.00 0.00 O ATOM 0 H TYR A 8 -5.376 5.516 -0.845 1.00 0.00 H new ATOM 0 HA TYR A 8 -2.810 6.707 -1.001 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -4.762 7.508 0.356 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -4.578 6.116 1.405 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -2.973 9.268 0.306 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -2.873 6.063 3.111 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -1.373 10.521 1.681 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -1.272 7.312 4.487 1.00 0.00 H new ATOM 0 HH TYR A 8 -0.095 9.164 4.727 1.00 0.00 H new ATOM 122 N CYS A 9 -3.066 3.822 0.561 1.00 0.00 N ATOM 123 CA CYS A 9 -2.318 2.692 1.105 1.00 0.00 C ATOM 124 C CYS A 9 -1.336 2.155 0.065 1.00 0.00 C ATOM 125 O CYS A 9 -0.153 1.979 0.351 1.00 0.00 O ATOM 126 CB CYS A 9 -3.282 1.583 1.561 1.00 0.00 C ATOM 127 SG CYS A 9 -2.482 0.197 2.438 1.00 0.00 S ATOM 0 H CYS A 9 -4.074 3.672 0.514 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.751 3.033 1.971 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.037 2.021 2.213 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.804 1.191 0.688 1.00 0.00 H new ATOM 132 N TYR A 10 -1.827 1.930 -1.151 1.00 0.00 N ATOM 133 CA TYR A 10 -0.989 1.427 -2.238 1.00 0.00 C ATOM 134 C TYR A 10 0.011 2.479 -2.702 1.00 0.00 C ATOM 135 O TYR A 10 1.034 2.153 -3.299 1.00 0.00 O ATOM 136 CB TYR A 10 -1.841 0.994 -3.434 1.00 0.00 C ATOM 137 CG TYR A 10 -2.589 -0.302 -3.232 1.00 0.00 C ATOM 138 CD1 TYR A 10 -1.946 -1.518 -3.403 1.00 0.00 C ATOM 139 CD2 TYR A 10 -3.938 -0.312 -2.900 1.00 0.00 C ATOM 140 CE1 TYR A 10 -2.624 -2.708 -3.251 1.00 0.00 C ATOM 141 CE2 TYR A 10 -4.620 -1.496 -2.741 1.00 0.00 C ATOM 142 CZ TYR A 10 -3.962 -2.692 -2.918 1.00 0.00 C ATOM 143 OH TYR A 10 -4.648 -3.873 -2.767 1.00 0.00 O ATOM 0 H TYR A 10 -2.801 2.088 -1.409 1.00 0.00 H new ATOM 0 HA TYR A 10 -0.447 0.566 -1.846 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -2.559 1.783 -3.657 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -1.196 0.894 -4.307 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -0.897 -1.533 -3.659 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -4.459 0.624 -2.765 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -2.110 -3.648 -3.392 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -5.668 -1.487 -2.478 1.00 0.00 H new ATOM 0 HH TYR A 10 -5.580 -3.682 -2.531 1.00 0.00 H new ATOM 153 N GLU A 11 -0.298 3.740 -2.453 1.00 0.00 N ATOM 154 CA GLU A 11 0.592 4.820 -2.834 1.00 0.00 C ATOM 155 C GLU A 11 1.805 4.852 -1.918 1.00 0.00 C ATOM 156 O GLU A 11 2.933 4.626 -2.350 1.00 0.00 O ATOM 157 CB GLU A 11 -0.125 6.171 -2.771 1.00 0.00 C ATOM 158 CG GLU A 11 0.628 7.283 -3.479 1.00 0.00 C ATOM 159 CD GLU A 11 0.769 7.022 -4.964 1.00 0.00 C ATOM 160 OE1 GLU A 11 -0.156 7.380 -5.723 1.00 0.00 O ATOM 161 OE2 GLU A 11 1.792 6.441 -5.378 1.00 0.00 O ATOM 0 H GLU A 11 -1.156 4.039 -1.990 1.00 0.00 H new ATOM 0 HA GLU A 11 0.914 4.640 -3.860 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -1.115 6.071 -3.217 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -0.272 6.448 -1.727 1.00 0.00 H new ATOM 0 HG2 GLU A 11 0.106 8.228 -3.326 1.00 0.00 H new ATOM 0 HG3 GLU A 11 1.618 7.390 -3.035 1.00 0.00 H new ATOM 168 N GLN A 12 1.555 5.093 -0.640 1.00 0.00 N ATOM 169 CA GLN A 12 2.618 5.348 0.317 1.00 0.00 C ATOM 170 C GLN A 12 3.382 4.084 0.689 1.00 0.00 C ATOM 171 O GLN A 12 4.502 4.170 1.186 1.00 0.00 O ATOM 172 CB GLN A 12 2.037 6.005 1.572 1.00 0.00 C ATOM 173 CG GLN A 12 1.408 7.359 1.300 1.00 0.00 C ATOM 174 CD GLN A 12 2.402 8.507 1.336 1.00 0.00 C ATOM 175 OE1 GLN A 12 3.659 8.230 1.026 1.00 0.00 O flip ATOM 176 NE2 GLN A 12 2.044 9.640 1.658 1.00 0.00 N flip ATOM 0 H GLN A 12 0.617 5.117 -0.240 1.00 0.00 H new ATOM 0 HA GLN A 12 3.331 6.022 -0.157 1.00 0.00 H new ATOM 0 HB2 GLN A 12 1.287 5.344 2.007 1.00 0.00 H new ATOM 0 HB3 GLN A 12 2.828 6.121 2.313 1.00 0.00 H new ATOM 0 HG2 GLN A 12 0.926 7.337 0.323 1.00 0.00 H new ATOM 0 HG3 GLN A 12 0.626 7.542 2.037 1.00 0.00 H new ATOM 0 HE21 GLN A 12 1.067 9.819 1.891 1.00 0.00 H new ATOM 0 HE22 GLN A 12 2.724 10.399 1.692 1.00 0.00 H new ATOM 185 N CYS A 13 2.794 2.919 0.438 1.00 0.00 N ATOM 186 CA CYS A 13 3.409 1.655 0.844 1.00 0.00 C ATOM 187 C CYS A 13 4.815 1.518 0.251 1.00 0.00 C ATOM 188 O CYS A 13 5.794 1.386 0.988 1.00 0.00 O ATOM 189 CB CYS A 13 2.518 0.458 0.444 1.00 0.00 C ATOM 190 SG CYS A 13 2.386 0.164 -1.349 1.00 0.00 S ATOM 0 H CYS A 13 1.899 2.821 -0.041 1.00 0.00 H new ATOM 0 HA CYS A 13 3.502 1.655 1.930 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.911 -0.442 0.917 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.517 0.619 0.846 1.00 0.00 H new ATOM 195 N ASN A 14 4.922 1.587 -1.069 1.00 0.00 N ATOM 196 CA ASN A 14 6.222 1.477 -1.728 1.00 0.00 C ATOM 197 C ASN A 14 7.020 2.769 -1.592 1.00 0.00 C ATOM 198 O ASN A 14 8.250 2.742 -1.586 1.00 0.00 O ATOM 199 CB ASN A 14 6.064 1.103 -3.210 1.00 0.00 C ATOM 200 CG ASN A 14 5.294 2.145 -4.016 1.00 0.00 C ATOM 201 OD1 ASN A 14 4.074 2.061 -4.138 1.00 0.00 O ATOM 202 ND2 ASN A 14 5.986 3.138 -4.572 1.00 0.00 N ATOM 0 H ASN A 14 4.133 1.717 -1.702 1.00 0.00 H new ATOM 0 HA ASN A 14 6.773 0.679 -1.230 1.00 0.00 H new ATOM 0 HB2 ASN A 14 7.052 0.969 -3.651 1.00 0.00 H new ATOM 0 HB3 ASN A 14 5.550 0.145 -3.283 1.00 0.00 H new ATOM 0 HD21 ASN A 14 5.504 3.854 -5.116 1.00 0.00 H new ATOM 0 HD22 ASN A 14 6.998 3.183 -4.454 1.00 0.00 H new ATOM 209 N VAL A 15 6.323 3.896 -1.481 1.00 0.00 N ATOM 210 CA VAL A 15 6.983 5.188 -1.321 1.00 0.00 C ATOM 211 C VAL A 15 7.798 5.214 -0.035 1.00 0.00 C ATOM 212 O VAL A 15 8.932 5.697 -0.017 1.00 0.00 O ATOM 213 CB VAL A 15 5.976 6.363 -1.313 1.00 0.00 C ATOM 214 CG1 VAL A 15 6.673 7.673 -0.967 1.00 0.00 C ATOM 215 CG2 VAL A 15 5.272 6.488 -2.658 1.00 0.00 C ATOM 0 H VAL A 15 5.304 3.941 -1.499 1.00 0.00 H new ATOM 0 HA VAL A 15 7.642 5.314 -2.180 1.00 0.00 H new ATOM 0 HB VAL A 15 5.229 6.152 -0.548 1.00 0.00 H new ATOM 0 HG11 VAL A 15 5.945 8.484 -0.968 1.00 0.00 H new ATOM 0 HG12 VAL A 15 7.127 7.594 0.021 1.00 0.00 H new ATOM 0 HG13 VAL A 15 7.447 7.880 -1.706 1.00 0.00 H new ATOM 0 HG21 VAL A 15 4.570 7.321 -2.625 1.00 0.00 H new ATOM 0 HG22 VAL A 15 6.010 6.666 -3.440 1.00 0.00 H new ATOM 0 HG23 VAL A 15 4.731 5.566 -2.873 1.00 0.00 H new ATOM 225 N ASN A 16 7.225 4.687 1.040 1.00 0.00 N ATOM 226 CA ASN A 16 7.940 4.626 2.305 1.00 0.00 C ATOM 227 C ASN A 16 9.035 3.575 2.214 1.00 0.00 C ATOM 228 O ASN A 16 10.209 3.924 2.079 1.00 0.00 O ATOM 229 CB ASN A 16 6.979 4.314 3.459 1.00 0.00 C ATOM 230 CG ASN A 16 5.926 5.400 3.633 1.00 0.00 C ATOM 231 OD1 ASN A 16 6.155 6.558 3.283 1.00 0.00 O ATOM 232 ND2 ASN A 16 4.769 5.049 4.184 1.00 0.00 N ATOM 0 H ASN A 16 6.281 4.301 1.061 1.00 0.00 H new ATOM 0 HA ASN A 16 8.393 5.597 2.507 1.00 0.00 H new ATOM 0 HB2 ASN A 16 6.488 3.359 3.274 1.00 0.00 H new ATOM 0 HB3 ASN A 16 7.546 4.207 4.384 1.00 0.00 H new ATOM 0 HD21 ASN A 16 4.040 5.748 4.328 1.00 0.00 H new ATOM 0 HD22 ASN A 16 4.610 4.081 4.463 1.00 0.00 H new ATOM 239 N LYS A 17 8.641 2.295 2.253 1.00 0.00 N ATOM 240 CA LYS A 17 9.529 1.189 1.896 1.00 0.00 C ATOM 241 C LYS A 17 8.833 -0.170 2.095 1.00 0.00 C ATOM 242 O LYS A 17 9.001 -0.824 3.123 1.00 0.00 O ATOM 243 CB LYS A 17 10.869 1.232 2.678 1.00 0.00 C ATOM 244 CG LYS A 17 10.777 1.028 4.195 1.00 0.00 C ATOM 245 CD LYS A 17 10.132 2.216 4.910 1.00 0.00 C ATOM 246 CE LYS A 17 10.156 2.029 6.421 1.00 0.00 C ATOM 247 NZ LYS A 17 11.545 1.986 6.948 1.00 0.00 N ATOM 0 H LYS A 17 7.704 2.002 2.531 1.00 0.00 H new ATOM 0 HA LYS A 17 9.765 1.308 0.839 1.00 0.00 H new ATOM 0 HB2 LYS A 17 11.528 0.466 2.269 1.00 0.00 H new ATOM 0 HB3 LYS A 17 11.344 2.195 2.490 1.00 0.00 H new ATOM 0 HG2 LYS A 17 10.200 0.127 4.402 1.00 0.00 H new ATOM 0 HG3 LYS A 17 11.777 0.866 4.597 1.00 0.00 H new ATOM 0 HD2 LYS A 17 10.659 3.133 4.646 1.00 0.00 H new ATOM 0 HD3 LYS A 17 9.102 2.332 4.572 1.00 0.00 H new ATOM 0 HE2 LYS A 17 9.611 2.844 6.897 1.00 0.00 H new ATOM 0 HE3 LYS A 17 9.639 1.105 6.682 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 11.532 2.147 7.975 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 11.963 1.055 6.749 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 12.114 2.726 6.489 1.00 0.00 H new ATOM 261 N VAL A 18 8.057 -0.613 1.107 1.00 0.00 N ATOM 262 CA VAL A 18 7.510 -1.971 1.121 1.00 0.00 C ATOM 263 C VAL A 18 7.336 -2.447 -0.323 1.00 0.00 C ATOM 264 O VAL A 18 7.028 -1.648 -1.211 1.00 0.00 O ATOM 265 CB VAL A 18 6.138 -2.104 1.878 1.00 0.00 C ATOM 266 CG1 VAL A 18 5.997 -1.101 3.020 1.00 0.00 C ATOM 267 CG2 VAL A 18 4.966 -2.001 0.921 1.00 0.00 C ATOM 0 H VAL A 18 7.794 -0.058 0.293 1.00 0.00 H new ATOM 0 HA VAL A 18 8.221 -2.589 1.669 1.00 0.00 H new ATOM 0 HB VAL A 18 6.129 -3.098 2.325 1.00 0.00 H new ATOM 0 HG11 VAL A 18 5.032 -1.238 3.507 1.00 0.00 H new ATOM 0 HG12 VAL A 18 6.795 -1.260 3.745 1.00 0.00 H new ATOM 0 HG13 VAL A 18 6.063 -0.087 2.624 1.00 0.00 H new ATOM 0 HG21 VAL A 18 4.033 -2.097 1.477 1.00 0.00 H new ATOM 0 HG22 VAL A 18 4.991 -1.034 0.418 1.00 0.00 H new ATOM 0 HG23 VAL A 18 5.030 -2.798 0.180 1.00 0.00 H new ATOM 277 N PRO A 19 7.588 -3.736 -0.589 1.00 0.00 N ATOM 278 CA PRO A 19 7.314 -4.347 -1.896 1.00 0.00 C ATOM 279 C PRO A 19 5.814 -4.359 -2.208 1.00 0.00 C ATOM 280 O PRO A 19 4.993 -4.391 -1.294 1.00 0.00 O ATOM 281 CB PRO A 19 7.833 -5.786 -1.747 1.00 0.00 C ATOM 282 CG PRO A 19 8.722 -5.767 -0.552 1.00 0.00 C ATOM 283 CD PRO A 19 8.184 -4.691 0.350 1.00 0.00 C ATOM 0 HA PRO A 19 7.787 -3.798 -2.710 1.00 0.00 H new ATOM 0 HB2 PRO A 19 7.010 -6.488 -1.613 1.00 0.00 H new ATOM 0 HB3 PRO A 19 8.378 -6.101 -2.637 1.00 0.00 H new ATOM 0 HG2 PRO A 19 8.720 -6.734 -0.049 1.00 0.00 H new ATOM 0 HG3 PRO A 19 9.753 -5.558 -0.837 1.00 0.00 H new ATOM 0 HD2 PRO A 19 7.445 -5.083 1.049 1.00 0.00 H new ATOM 0 HD3 PRO A 19 8.974 -4.232 0.945 1.00 0.00 H new ATOM 291 N PHE A 20 5.459 -4.346 -3.492 1.00 0.00 N ATOM 292 CA PHE A 20 4.049 -4.314 -3.900 1.00 0.00 C ATOM 293 C PHE A 20 3.280 -5.517 -3.354 1.00 0.00 C ATOM 294 O PHE A 20 2.126 -5.387 -2.947 1.00 0.00 O ATOM 295 CB PHE A 20 3.915 -4.268 -5.427 1.00 0.00 C ATOM 296 CG PHE A 20 2.499 -4.054 -5.890 1.00 0.00 C ATOM 297 CD1 PHE A 20 1.668 -5.132 -6.158 1.00 0.00 C ATOM 298 CD2 PHE A 20 1.998 -2.772 -6.050 1.00 0.00 C ATOM 299 CE1 PHE A 20 0.367 -4.934 -6.577 1.00 0.00 C ATOM 300 CE2 PHE A 20 0.698 -2.568 -6.469 1.00 0.00 C ATOM 301 CZ PHE A 20 -0.119 -3.650 -6.733 1.00 0.00 C ATOM 0 H PHE A 20 6.122 -4.357 -4.267 1.00 0.00 H new ATOM 0 HA PHE A 20 3.618 -3.406 -3.479 1.00 0.00 H new ATOM 0 HB2 PHE A 20 4.543 -3.467 -5.817 1.00 0.00 H new ATOM 0 HB3 PHE A 20 4.291 -5.201 -5.847 1.00 0.00 H new ATOM 0 HD1 PHE A 20 2.043 -6.138 -6.038 1.00 0.00 H new ATOM 0 HD2 PHE A 20 2.632 -1.922 -5.845 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -0.270 -5.782 -6.782 1.00 0.00 H new ATOM 0 HE2 PHE A 20 0.321 -1.563 -6.590 1.00 0.00 H new ATOM 0 HZ PHE A 20 -1.136 -3.493 -7.061 1.00 0.00 H new ATOM 311 N ASP A 21 3.917 -6.683 -3.342 1.00 0.00 N ATOM 312 CA ASP A 21 3.284 -7.885 -2.800 1.00 0.00 C ATOM 313 C ASP A 21 2.967 -7.693 -1.319 1.00 0.00 C ATOM 314 O ASP A 21 1.987 -8.231 -0.806 1.00 0.00 O ATOM 315 CB ASP A 21 4.170 -9.123 -2.999 1.00 0.00 C ATOM 316 CG ASP A 21 5.441 -9.099 -2.172 1.00 0.00 C ATOM 317 OD1 ASP A 21 6.464 -8.570 -2.657 1.00 0.00 O ATOM 318 OD2 ASP A 21 5.430 -9.624 -1.039 1.00 0.00 O ATOM 0 H ASP A 21 4.863 -6.824 -3.697 1.00 0.00 H new ATOM 0 HA ASP A 21 2.354 -8.049 -3.345 1.00 0.00 H new ATOM 0 HB2 ASP A 21 3.597 -10.014 -2.744 1.00 0.00 H new ATOM 0 HB3 ASP A 21 4.434 -9.205 -4.053 1.00 0.00 H new ATOM 323 N GLN A 22 3.793 -6.906 -0.642 1.00 0.00 N ATOM 324 CA GLN A 22 3.547 -6.556 0.746 1.00 0.00 C ATOM 325 C GLN A 22 2.426 -5.519 0.833 1.00 0.00 C ATOM 326 O GLN A 22 1.596 -5.569 1.742 1.00 0.00 O ATOM 327 CB GLN A 22 4.820 -6.026 1.400 1.00 0.00 C ATOM 328 CG GLN A 22 4.654 -5.733 2.878 1.00 0.00 C ATOM 329 CD GLN A 22 4.439 -6.988 3.699 1.00 0.00 C ATOM 330 OE1 GLN A 22 3.307 -7.420 3.915 1.00 0.00 O ATOM 331 NE2 GLN A 22 5.526 -7.584 4.164 1.00 0.00 N ATOM 0 H GLN A 22 4.641 -6.498 -1.035 1.00 0.00 H new ATOM 0 HA GLN A 22 3.238 -7.452 1.283 1.00 0.00 H new ATOM 0 HB2 GLN A 22 5.619 -6.755 1.268 1.00 0.00 H new ATOM 0 HB3 GLN A 22 5.132 -5.115 0.888 1.00 0.00 H new ATOM 0 HG2 GLN A 22 5.539 -5.211 3.243 1.00 0.00 H new ATOM 0 HG3 GLN A 22 3.807 -5.061 3.019 1.00 0.00 H new ATOM 0 HE21 GLN A 22 6.447 -7.194 3.963 1.00 0.00 H new ATOM 0 HE22 GLN A 22 5.442 -8.433 4.723 1.00 0.00 H new ATOM 340 N CYS A 23 2.403 -4.578 -0.119 1.00 0.00 N ATOM 341 CA CYS A 23 1.298 -3.625 -0.217 1.00 0.00 C ATOM 342 C CYS A 23 -0.020 -4.379 -0.322 1.00 0.00 C ATOM 343 O CYS A 23 -1.005 -4.027 0.324 1.00 0.00 O ATOM 344 CB CYS A 23 1.437 -2.706 -1.445 1.00 0.00 C ATOM 345 SG CYS A 23 2.989 -1.765 -1.553 1.00 0.00 S ATOM 0 H CYS A 23 3.130 -4.459 -0.824 1.00 0.00 H new ATOM 0 HA CYS A 23 1.321 -3.007 0.681 1.00 0.00 H new ATOM 0 HB2 CYS A 23 1.339 -3.314 -2.344 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.605 -2.001 -1.445 1.00 0.00 H new ATOM 350 N TYR A 24 -0.013 -5.432 -1.132 1.00 0.00 N ATOM 351 CA TYR A 24 -1.193 -6.249 -1.348 1.00 0.00 C ATOM 352 C TYR A 24 -1.690 -6.844 -0.031 1.00 0.00 C ATOM 353 O TYR A 24 -2.884 -6.849 0.242 1.00 0.00 O ATOM 354 CB TYR A 24 -0.884 -7.367 -2.356 1.00 0.00 C ATOM 355 CG TYR A 24 -2.113 -8.074 -2.869 1.00 0.00 C ATOM 356 CD1 TYR A 24 -2.690 -7.707 -4.074 1.00 0.00 C ATOM 357 CD2 TYR A 24 -2.696 -9.105 -2.148 1.00 0.00 C ATOM 358 CE1 TYR A 24 -3.817 -8.349 -4.549 1.00 0.00 C ATOM 359 CE2 TYR A 24 -3.820 -9.751 -2.611 1.00 0.00 C ATOM 360 CZ TYR A 24 -4.379 -9.370 -3.812 1.00 0.00 C ATOM 361 OH TYR A 24 -5.507 -10.012 -4.274 1.00 0.00 O ATOM 0 H TYR A 24 0.808 -5.739 -1.653 1.00 0.00 H new ATOM 0 HA TYR A 24 -1.981 -5.615 -1.754 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -0.340 -6.943 -3.200 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -0.225 -8.097 -1.886 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -2.252 -6.906 -4.651 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -2.261 -9.406 -1.207 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -4.255 -8.053 -5.491 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -4.261 -10.552 -2.036 1.00 0.00 H new ATOM 0 HH TYR A 24 -5.773 -10.707 -3.636 1.00 0.00 H new ATOM 371 N GLN A 25 -0.768 -7.288 0.811 1.00 0.00 N ATOM 372 CA GLN A 25 -1.144 -8.003 2.028 1.00 0.00 C ATOM 373 C GLN A 25 -1.728 -7.060 3.073 1.00 0.00 C ATOM 374 O GLN A 25 -2.507 -7.476 3.930 1.00 0.00 O ATOM 375 CB GLN A 25 0.049 -8.770 2.610 1.00 0.00 C ATOM 376 CG GLN A 25 0.375 -10.058 1.847 1.00 0.00 C ATOM 377 CD GLN A 25 -0.818 -10.991 1.765 1.00 0.00 C ATOM 378 OE1 GLN A 25 -1.609 -10.930 0.824 1.00 0.00 O ATOM 379 NE2 GLN A 25 -0.957 -11.864 2.749 1.00 0.00 N ATOM 0 H GLN A 25 0.236 -7.169 0.679 1.00 0.00 H new ATOM 0 HA GLN A 25 -1.916 -8.722 1.753 1.00 0.00 H new ATOM 0 HB2 GLN A 25 0.925 -8.122 2.605 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -0.160 -9.016 3.651 1.00 0.00 H new ATOM 0 HG2 GLN A 25 0.708 -9.808 0.840 1.00 0.00 H new ATOM 0 HG3 GLN A 25 1.202 -10.570 2.338 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -0.281 -11.884 3.512 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -1.741 -12.517 2.745 1.00 0.00 H new ATOM 388 N MET A 26 -1.343 -5.798 3.012 1.00 0.00 N ATOM 389 CA MET A 26 -1.879 -4.807 3.929 1.00 0.00 C ATOM 390 C MET A 26 -3.117 -4.118 3.351 1.00 0.00 C ATOM 391 O MET A 26 -4.149 -4.016 4.014 1.00 0.00 O ATOM 392 CB MET A 26 -0.797 -3.777 4.272 1.00 0.00 C ATOM 393 CG MET A 26 -1.310 -2.540 5.004 1.00 0.00 C ATOM 394 SD MET A 26 0.005 -1.362 5.392 1.00 0.00 S ATOM 395 CE MET A 26 0.770 -1.122 3.785 1.00 0.00 C ATOM 0 H MET A 26 -0.665 -5.436 2.341 1.00 0.00 H new ATOM 0 HA MET A 26 -2.188 -5.318 4.841 1.00 0.00 H new ATOM 0 HB2 MET A 26 -0.037 -4.258 4.887 1.00 0.00 H new ATOM 0 HB3 MET A 26 -0.308 -3.462 3.350 1.00 0.00 H new ATOM 0 HG2 MET A 26 -2.064 -2.047 4.391 1.00 0.00 H new ATOM 0 HG3 MET A 26 -1.801 -2.847 5.927 1.00 0.00 H new ATOM 0 HE1 MET A 26 1.186 -0.116 3.727 1.00 0.00 H new ATOM 0 HE2 MET A 26 1.567 -1.853 3.649 1.00 0.00 H new ATOM 0 HE3 MET A 26 0.022 -1.251 3.003 1.00 0.00 H new ATOM 405 N CYS A 27 -3.017 -3.660 2.112 1.00 0.00 N ATOM 406 CA CYS A 27 -4.052 -2.809 1.533 1.00 0.00 C ATOM 407 C CYS A 27 -5.230 -3.605 0.959 1.00 0.00 C ATOM 408 O CYS A 27 -6.361 -3.121 0.980 1.00 0.00 O ATOM 409 CB CYS A 27 -3.448 -1.911 0.452 1.00 0.00 C ATOM 410 SG CYS A 27 -1.909 -1.069 0.957 1.00 0.00 S ATOM 0 H CYS A 27 -2.235 -3.861 1.489 1.00 0.00 H new ATOM 0 HA CYS A 27 -4.450 -2.199 2.344 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -3.246 -2.513 -0.434 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -4.184 -1.159 0.166 1.00 0.00 H new ATOM 415 N SER A 28 -4.989 -4.811 0.442 1.00 0.00 N ATOM 416 CA SER A 28 -6.080 -5.599 -0.136 1.00 0.00 C ATOM 417 C SER A 28 -7.131 -5.987 0.916 1.00 0.00 C ATOM 418 O SER A 28 -8.318 -5.736 0.696 1.00 0.00 O ATOM 419 CB SER A 28 -5.563 -6.825 -0.896 1.00 0.00 C ATOM 420 OG SER A 28 -4.819 -6.426 -2.035 1.00 0.00 O ATOM 0 H SER A 28 -4.072 -5.256 0.411 1.00 0.00 H new ATOM 0 HA SER A 28 -6.577 -4.957 -0.863 1.00 0.00 H new ATOM 0 HB2 SER A 28 -4.938 -7.430 -0.240 1.00 0.00 H new ATOM 0 HB3 SER A 28 -6.401 -7.450 -1.203 1.00 0.00 H new ATOM 0 HG SER A 28 -4.770 -5.448 -2.068 1.00 0.00 H new ATOM 426 N PRO A 29 -6.740 -6.590 2.067 1.00 0.00 N ATOM 427 CA PRO A 29 -7.678 -6.845 3.171 1.00 0.00 C ATOM 428 C PRO A 29 -8.431 -5.584 3.588 1.00 0.00 C ATOM 429 O PRO A 29 -9.636 -5.616 3.809 1.00 0.00 O ATOM 430 CB PRO A 29 -6.767 -7.324 4.302 1.00 0.00 C ATOM 431 CG PRO A 29 -5.634 -7.976 3.593 1.00 0.00 C ATOM 432 CD PRO A 29 -5.395 -7.127 2.370 1.00 0.00 C ATOM 0 HA PRO A 29 -8.452 -7.562 2.897 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -6.427 -6.494 4.921 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -7.282 -8.023 4.961 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -4.746 -8.018 4.224 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -5.879 -9.002 3.319 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -4.678 -6.330 2.566 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -5.000 -7.715 1.542 1.00 0.00 H new ATOM 440 N LEU A 30 -7.699 -4.478 3.681 1.00 0.00 N ATOM 441 CA LEU A 30 -8.279 -3.167 3.977 1.00 0.00 C ATOM 442 C LEU A 30 -9.437 -2.896 3.021 1.00 0.00 C ATOM 443 O LEU A 30 -10.568 -2.638 3.438 1.00 0.00 O ATOM 444 CB LEU A 30 -7.189 -2.083 3.807 1.00 0.00 C ATOM 445 CG LEU A 30 -7.477 -0.675 4.372 1.00 0.00 C ATOM 446 CD1 LEU A 30 -6.327 0.260 4.027 1.00 0.00 C ATOM 447 CD2 LEU A 30 -8.780 -0.091 3.844 1.00 0.00 C ATOM 0 H LEU A 30 -6.687 -4.463 3.554 1.00 0.00 H new ATOM 0 HA LEU A 30 -8.652 -3.148 5.001 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -6.276 -2.451 4.275 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -6.983 -1.980 2.742 1.00 0.00 H new ATOM 0 HG LEU A 30 -7.576 -0.774 5.453 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -6.533 1.253 4.427 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -5.404 -0.122 4.463 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -6.219 0.320 2.944 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -8.935 0.899 4.272 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -8.730 -0.013 2.758 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -9.609 -0.741 4.123 1.00 0.00 H new ATOM 459 N GLU A 31 -9.129 -2.975 1.739 1.00 0.00 N ATOM 460 CA GLU A 31 -10.072 -2.618 0.686 1.00 0.00 C ATOM 461 C GLU A 31 -11.237 -3.607 0.612 1.00 0.00 C ATOM 462 O GLU A 31 -12.380 -3.214 0.383 1.00 0.00 O ATOM 463 CB GLU A 31 -9.346 -2.552 -0.665 1.00 0.00 C ATOM 464 CG GLU A 31 -10.211 -2.037 -1.809 1.00 0.00 C ATOM 465 CD GLU A 31 -9.555 -2.241 -3.156 1.00 0.00 C ATOM 466 OE1 GLU A 31 -9.750 -3.323 -3.753 1.00 0.00 O ATOM 467 OE2 GLU A 31 -8.838 -1.334 -3.628 1.00 0.00 O ATOM 0 H GLU A 31 -8.221 -3.287 1.395 1.00 0.00 H new ATOM 0 HA GLU A 31 -10.486 -1.638 0.924 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -8.472 -1.908 -0.565 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -8.981 -3.547 -0.919 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -11.173 -2.549 -1.794 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -10.412 -0.976 -1.661 1.00 0.00 H new