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 22 GLN :FLIP amide:sc= -0.0124 F(o=-1,f=-0.022) USER MOD Set 1.2: A 25 GLN : amide:sc=-0.00969 K(o=-0.022,f=-1.4!) USER MOD Single : A 4 GLN :FLIP amide:sc= -0.804 F(o=-2.3!,f=-0.8) USER MOD Single : A 5 GLN : amide:sc= -0.99 K(o=-0.99,f=-4!) USER MOD Single : A 7 LYS NZ :NH3+ 170:sc= -0.0246 (180deg=-0.181) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -0.496 X(o=-0.5,f=-0.072) USER MOD Single : A 14 ASN : amide:sc= -0.356 X(o=-0.36,f=-0.0091) USER MOD Single : A 16 ASN :FLIP amide:sc= 0 F(o=-0.9,f=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 MET CE :methyl 140:sc= -0.954 (180deg=-1.71) USER MOD Single : A 28 SER OG : rot -89:sc= -2.4! USER MOD ----------------------------------------------------------------- ATOM 35 N GLN A 4 -10.762 5.922 -1.509 1.00 0.00 N ATOM 36 CA GLN A 4 -9.813 7.033 -1.468 1.00 0.00 C ATOM 37 C GLN A 4 -8.649 6.749 -0.519 1.00 0.00 C ATOM 38 O GLN A 4 -7.498 7.059 -0.827 1.00 0.00 O ATOM 39 CB GLN A 4 -10.524 8.351 -1.102 1.00 0.00 C ATOM 40 CG GLN A 4 -10.887 8.514 0.379 1.00 0.00 C ATOM 41 CD GLN A 4 -9.782 9.161 1.206 1.00 0.00 C ATOM 42 OE1 GLN A 4 -8.999 10.038 0.593 1.00 0.00 O flip ATOM 43 NE2 GLN A 4 -9.638 8.877 2.394 1.00 0.00 N flip ATOM 0 HA GLN A 4 -9.393 7.143 -2.468 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -9.884 9.183 -1.395 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -11.437 8.428 -1.693 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -11.791 9.117 0.459 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -11.119 7.535 0.798 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -10.258 8.198 2.835 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -8.898 9.321 2.938 1.00 0.00 H new ATOM 52 N GLN A 5 -8.941 6.155 0.631 1.00 0.00 N ATOM 53 CA GLN A 5 -7.888 5.850 1.594 1.00 0.00 C ATOM 54 C GLN A 5 -7.112 4.617 1.156 1.00 0.00 C ATOM 55 O GLN A 5 -5.928 4.468 1.464 1.00 0.00 O ATOM 56 CB GLN A 5 -8.439 5.654 3.013 1.00 0.00 C ATOM 57 CG GLN A 5 -9.069 4.291 3.267 1.00 0.00 C ATOM 58 CD GLN A 5 -9.354 4.044 4.737 1.00 0.00 C ATOM 59 OE1 GLN A 5 -9.346 2.905 5.202 1.00 0.00 O ATOM 60 NE2 GLN A 5 -9.596 5.107 5.486 1.00 0.00 N ATOM 0 H GLN A 5 -9.880 5.879 0.918 1.00 0.00 H new ATOM 0 HA GLN A 5 -7.217 6.708 1.621 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -7.629 5.804 3.727 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -9.183 6.426 3.209 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -9.998 4.214 2.703 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -8.404 3.512 2.894 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -9.595 6.037 5.067 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -9.784 4.997 6.482 1.00 0.00 H new ATOM 69 N ALA A 6 -7.785 3.737 0.430 1.00 0.00 N ATOM 70 CA ALA A 6 -7.141 2.554 -0.116 1.00 0.00 C ATOM 71 C ALA A 6 -6.110 2.944 -1.162 1.00 0.00 C ATOM 72 O ALA A 6 -5.022 2.373 -1.217 1.00 0.00 O ATOM 73 CB ALA A 6 -8.164 1.603 -0.712 1.00 0.00 C ATOM 0 H ALA A 6 -8.777 3.820 0.206 1.00 0.00 H new ATOM 0 HA ALA A 6 -6.634 2.040 0.700 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -7.655 0.726 -1.113 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -8.866 1.293 0.062 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -8.706 2.107 -1.513 1.00 0.00 H new ATOM 79 N LYS A 7 -6.451 3.940 -1.972 1.00 0.00 N ATOM 80 CA LYS A 7 -5.541 4.440 -2.993 1.00 0.00 C ATOM 81 C LYS A 7 -4.289 5.006 -2.331 1.00 0.00 C ATOM 82 O LYS A 7 -3.182 4.872 -2.848 1.00 0.00 O ATOM 83 CB LYS A 7 -6.230 5.516 -3.842 1.00 0.00 C ATOM 84 CG LYS A 7 -5.428 5.958 -5.058 1.00 0.00 C ATOM 85 CD LYS A 7 -5.243 4.805 -6.047 1.00 0.00 C ATOM 86 CE LYS A 7 -4.471 5.245 -7.288 1.00 0.00 C ATOM 87 NZ LYS A 7 -3.122 5.773 -6.948 1.00 0.00 N ATOM 0 H LYS A 7 -7.352 4.417 -1.940 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.256 3.618 -3.649 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -7.196 5.137 -4.176 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -6.428 6.386 -3.216 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -5.937 6.786 -5.551 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -4.453 6.328 -4.740 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -4.712 3.988 -5.559 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -6.219 4.419 -6.343 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -4.368 4.400 -7.969 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -5.038 6.012 -7.815 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -2.570 5.901 -7.820 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -3.219 6.687 -6.462 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -2.633 5.100 -6.324 1.00 0.00 H new ATOM 101 N TYR A 8 -4.483 5.613 -1.164 1.00 0.00 N ATOM 102 CA TYR A 8 -3.383 6.162 -0.381 1.00 0.00 C ATOM 103 C TYR A 8 -2.490 5.033 0.130 1.00 0.00 C ATOM 104 O TYR A 8 -1.266 5.133 0.095 1.00 0.00 O ATOM 105 CB TYR A 8 -3.940 6.979 0.793 1.00 0.00 C ATOM 106 CG TYR A 8 -2.915 7.809 1.532 1.00 0.00 C ATOM 107 CD1 TYR A 8 -2.331 7.354 2.708 1.00 0.00 C ATOM 108 CD2 TYR A 8 -2.546 9.058 1.057 1.00 0.00 C ATOM 109 CE1 TYR A 8 -1.407 8.123 3.390 1.00 0.00 C ATOM 110 CE2 TYR A 8 -1.622 9.833 1.730 1.00 0.00 C ATOM 111 CZ TYR A 8 -1.055 9.364 2.895 1.00 0.00 C ATOM 112 OH TYR A 8 -0.134 10.138 3.567 1.00 0.00 O ATOM 0 H TYR A 8 -5.401 5.737 -0.737 1.00 0.00 H new ATOM 0 HA TYR A 8 -2.784 6.818 -1.013 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -4.721 7.641 0.418 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -4.412 6.297 1.500 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -2.604 6.383 3.095 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -2.989 9.431 0.145 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -0.963 7.756 4.304 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -1.345 10.803 1.345 1.00 0.00 H new ATOM 0 HH TYR A 8 0.001 10.980 3.084 1.00 0.00 H new ATOM 122 N CYS A 9 -3.119 3.952 0.581 1.00 0.00 N ATOM 123 CA CYS A 9 -2.391 2.788 1.086 1.00 0.00 C ATOM 124 C CYS A 9 -1.512 2.197 -0.015 1.00 0.00 C ATOM 125 O CYS A 9 -0.320 1.972 0.185 1.00 0.00 O ATOM 126 CB CYS A 9 -3.373 1.723 1.613 1.00 0.00 C ATOM 127 SG CYS A 9 -2.599 0.367 2.565 1.00 0.00 S ATOM 0 H CYS A 9 -4.134 3.856 0.608 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.754 3.109 1.910 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.114 2.214 2.244 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.909 1.293 0.767 1.00 0.00 H new ATOM 132 N TYR A 10 -2.102 1.994 -1.190 1.00 0.00 N ATOM 133 CA TYR A 10 -1.395 1.380 -2.314 1.00 0.00 C ATOM 134 C TYR A 10 -0.357 2.314 -2.930 1.00 0.00 C ATOM 135 O TYR A 10 0.564 1.858 -3.606 1.00 0.00 O ATOM 136 CB TYR A 10 -2.382 0.945 -3.402 1.00 0.00 C ATOM 137 CG TYR A 10 -3.118 -0.331 -3.088 1.00 0.00 C ATOM 138 CD1 TYR A 10 -4.430 -0.317 -2.633 1.00 0.00 C ATOM 139 CD2 TYR A 10 -2.496 -1.558 -3.259 1.00 0.00 C ATOM 140 CE1 TYR A 10 -5.098 -1.493 -2.355 1.00 0.00 C ATOM 141 CE2 TYR A 10 -3.154 -2.734 -2.986 1.00 0.00 C ATOM 142 CZ TYR A 10 -4.455 -2.702 -2.533 1.00 0.00 C ATOM 143 OH TYR A 10 -5.109 -3.879 -2.247 1.00 0.00 O ATOM 0 H TYR A 10 -3.070 2.246 -1.390 1.00 0.00 H new ATOM 0 HA TYR A 10 -0.875 0.510 -1.912 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -3.109 1.742 -3.558 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -1.841 0.819 -4.340 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -4.935 0.627 -2.495 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -1.476 -1.591 -3.613 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -6.118 -1.467 -2.000 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -2.653 -3.680 -3.126 1.00 0.00 H new ATOM 0 HH TYR A 10 -4.514 -4.636 -2.429 1.00 0.00 H new ATOM 153 N GLU A 11 -0.517 3.611 -2.731 1.00 0.00 N ATOM 154 CA GLU A 11 0.430 4.571 -3.277 1.00 0.00 C ATOM 155 C GLU A 11 1.598 4.815 -2.318 1.00 0.00 C ATOM 156 O GLU A 11 2.750 4.861 -2.738 1.00 0.00 O ATOM 157 CB GLU A 11 -0.279 5.892 -3.617 1.00 0.00 C ATOM 158 CG GLU A 11 0.621 6.911 -4.298 1.00 0.00 C ATOM 159 CD GLU A 11 -0.149 8.118 -4.786 1.00 0.00 C ATOM 160 OE1 GLU A 11 -0.484 8.989 -3.960 1.00 0.00 O ATOM 161 OE2 GLU A 11 -0.433 8.193 -5.998 1.00 0.00 O ATOM 0 H GLU A 11 -1.285 4.022 -2.201 1.00 0.00 H new ATOM 0 HA GLU A 11 0.840 4.149 -4.195 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -1.130 5.681 -4.265 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -0.677 6.327 -2.700 1.00 0.00 H new ATOM 0 HG2 GLU A 11 1.395 7.233 -3.601 1.00 0.00 H new ATOM 0 HG3 GLU A 11 1.127 6.440 -5.141 1.00 0.00 H new ATOM 168 N GLN A 12 1.303 4.964 -1.032 1.00 0.00 N ATOM 169 CA GLN A 12 2.330 5.298 -0.051 1.00 0.00 C ATOM 170 C GLN A 12 3.117 4.074 0.406 1.00 0.00 C ATOM 171 O GLN A 12 4.204 4.212 0.961 1.00 0.00 O ATOM 172 CB GLN A 12 1.711 6.012 1.148 1.00 0.00 C ATOM 173 CG GLN A 12 0.989 7.283 0.763 1.00 0.00 C ATOM 174 CD GLN A 12 1.912 8.336 0.192 1.00 0.00 C ATOM 175 OE1 GLN A 12 2.464 9.159 0.920 1.00 0.00 O ATOM 176 NE2 GLN A 12 2.075 8.324 -1.116 1.00 0.00 N ATOM 0 H GLN A 12 0.365 4.859 -0.645 1.00 0.00 H new ATOM 0 HA GLN A 12 3.036 5.968 -0.542 1.00 0.00 H new ATOM 0 HB2 GLN A 12 1.013 5.339 1.645 1.00 0.00 H new ATOM 0 HB3 GLN A 12 2.494 6.248 1.869 1.00 0.00 H new ATOM 0 HG2 GLN A 12 0.217 7.048 0.030 1.00 0.00 H new ATOM 0 HG3 GLN A 12 0.484 7.687 1.640 1.00 0.00 H new ATOM 0 HE21 GLN A 12 1.598 7.623 -1.683 1.00 0.00 H new ATOM 0 HE22 GLN A 12 2.678 9.016 -1.561 1.00 0.00 H new ATOM 185 N CYS A 13 2.572 2.884 0.176 1.00 0.00 N ATOM 186 CA CYS A 13 3.191 1.653 0.661 1.00 0.00 C ATOM 187 C CYS A 13 4.630 1.514 0.154 1.00 0.00 C ATOM 188 O CYS A 13 5.562 1.381 0.951 1.00 0.00 O ATOM 189 CB CYS A 13 2.342 0.435 0.253 1.00 0.00 C ATOM 190 SG CYS A 13 2.145 0.219 -1.543 1.00 0.00 S ATOM 0 H CYS A 13 1.705 2.745 -0.342 1.00 0.00 H new ATOM 0 HA CYS A 13 3.233 1.699 1.749 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.798 -0.465 0.666 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.355 0.528 0.705 1.00 0.00 H new ATOM 195 N ASN A 14 4.818 1.572 -1.161 1.00 0.00 N ATOM 196 CA ASN A 14 6.165 1.477 -1.738 1.00 0.00 C ATOM 197 C ASN A 14 6.967 2.741 -1.435 1.00 0.00 C ATOM 198 O ASN A 14 8.192 2.698 -1.339 1.00 0.00 O ATOM 199 CB ASN A 14 6.118 1.233 -3.259 1.00 0.00 C ATOM 200 CG ASN A 14 7.486 0.927 -3.854 1.00 0.00 C ATOM 201 OD1 ASN A 14 7.779 1.318 -4.985 1.00 0.00 O ATOM 202 ND2 ASN A 14 8.320 0.197 -3.123 1.00 0.00 N ATOM 0 H ASN A 14 4.069 1.683 -1.844 1.00 0.00 H new ATOM 0 HA ASN A 14 6.658 0.621 -1.277 1.00 0.00 H new ATOM 0 HB2 ASN A 14 5.443 0.403 -3.468 1.00 0.00 H new ATOM 0 HB3 ASN A 14 5.703 2.113 -3.750 1.00 0.00 H new ATOM 0 HD21 ASN A 14 9.235 -0.057 -3.494 1.00 0.00 H new ATOM 0 HD22 ASN A 14 8.045 -0.110 -2.190 1.00 0.00 H new ATOM 209 N VAL A 15 6.272 3.863 -1.275 1.00 0.00 N ATOM 210 CA VAL A 15 6.923 5.133 -0.975 1.00 0.00 C ATOM 211 C VAL A 15 7.591 5.085 0.397 1.00 0.00 C ATOM 212 O VAL A 15 8.701 5.589 0.575 1.00 0.00 O ATOM 213 CB VAL A 15 5.925 6.313 -1.034 1.00 0.00 C ATOM 214 CG1 VAL A 15 6.559 7.598 -0.517 1.00 0.00 C ATOM 215 CG2 VAL A 15 5.419 6.514 -2.459 1.00 0.00 C ATOM 0 H VAL A 15 5.256 3.918 -1.348 1.00 0.00 H new ATOM 0 HA VAL A 15 7.685 5.295 -1.738 1.00 0.00 H new ATOM 0 HB VAL A 15 5.081 6.067 -0.390 1.00 0.00 H new ATOM 0 HG11 VAL A 15 5.833 8.409 -0.571 1.00 0.00 H new ATOM 0 HG12 VAL A 15 6.871 7.459 0.518 1.00 0.00 H new ATOM 0 HG13 VAL A 15 7.427 7.847 -1.128 1.00 0.00 H new ATOM 0 HG21 VAL A 15 4.718 7.348 -2.482 1.00 0.00 H new ATOM 0 HG22 VAL A 15 6.261 6.729 -3.117 1.00 0.00 H new ATOM 0 HG23 VAL A 15 4.916 5.608 -2.798 1.00 0.00 H new ATOM 225 N ASN A 16 6.919 4.471 1.367 1.00 0.00 N ATOM 226 CA ASN A 16 7.500 4.316 2.695 1.00 0.00 C ATOM 227 C ASN A 16 8.660 3.335 2.630 1.00 0.00 C ATOM 228 O ASN A 16 9.823 3.739 2.682 1.00 0.00 O ATOM 229 CB ASN A 16 6.457 3.808 3.700 1.00 0.00 C ATOM 230 CG ASN A 16 5.286 4.748 3.889 1.00 0.00 C ATOM 231 OD1 ASN A 16 5.528 6.039 3.769 1.00 0.00 O flip ATOM 232 ND2 ASN A 16 4.166 4.307 4.150 1.00 0.00 N flip ATOM 0 H ASN A 16 5.984 4.078 1.260 1.00 0.00 H new ATOM 0 HA ASN A 16 7.853 5.291 3.030 1.00 0.00 H new ATOM 0 HB2 ASN A 16 6.084 2.840 3.365 1.00 0.00 H new ATOM 0 HB3 ASN A 16 6.942 3.647 4.663 1.00 0.00 H new ATOM 0 HD21 ASN A 16 4.021 3.301 4.234 1.00 0.00 H new ATOM 0 HD22 ASN A 16 3.384 4.948 4.282 1.00 0.00 H new ATOM 239 N LYS A 17 8.323 2.048 2.502 1.00 0.00 N ATOM 240 CA LYS A 17 9.290 0.994 2.210 1.00 0.00 C ATOM 241 C LYS A 17 8.603 -0.380 2.227 1.00 0.00 C ATOM 242 O LYS A 17 8.594 -1.065 3.246 1.00 0.00 O ATOM 243 CB LYS A 17 10.486 1.031 3.191 1.00 0.00 C ATOM 244 CG LYS A 17 10.109 1.018 4.674 1.00 0.00 C ATOM 245 CD LYS A 17 10.412 -0.332 5.328 1.00 0.00 C ATOM 246 CE LYS A 17 10.001 -0.345 6.789 1.00 0.00 C ATOM 247 NZ LYS A 17 10.235 -1.670 7.418 1.00 0.00 N ATOM 0 H LYS A 17 7.366 1.710 2.599 1.00 0.00 H new ATOM 0 HA LYS A 17 9.688 1.170 1.211 1.00 0.00 H new ATOM 0 HB2 LYS A 17 11.129 0.175 2.988 1.00 0.00 H new ATOM 0 HB3 LYS A 17 11.074 1.926 2.989 1.00 0.00 H new ATOM 0 HG2 LYS A 17 10.656 1.804 5.194 1.00 0.00 H new ATOM 0 HG3 LYS A 17 9.048 1.243 4.781 1.00 0.00 H new ATOM 0 HD2 LYS A 17 9.886 -1.123 4.794 1.00 0.00 H new ATOM 0 HD3 LYS A 17 11.478 -0.546 5.246 1.00 0.00 H new ATOM 0 HE2 LYS A 17 10.561 0.418 7.330 1.00 0.00 H new ATOM 0 HE3 LYS A 17 8.946 -0.085 6.872 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 9.942 -1.638 8.415 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 9.681 -2.394 6.918 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 11.246 -1.907 7.362 1.00 0.00 H new ATOM 261 N VAL A 18 8.005 -0.794 1.109 1.00 0.00 N ATOM 262 CA VAL A 18 7.454 -2.146 1.010 1.00 0.00 C ATOM 263 C VAL A 18 7.527 -2.629 -0.438 1.00 0.00 C ATOM 264 O VAL A 18 7.401 -1.833 -1.372 1.00 0.00 O ATOM 265 CB VAL A 18 5.968 -2.269 1.498 1.00 0.00 C ATOM 266 CG1 VAL A 18 5.663 -1.369 2.689 1.00 0.00 C ATOM 267 CG2 VAL A 18 4.996 -2.012 0.360 1.00 0.00 C ATOM 0 H VAL A 18 7.891 -0.223 0.272 1.00 0.00 H new ATOM 0 HA VAL A 18 8.062 -2.762 1.672 1.00 0.00 H new ATOM 0 HB VAL A 18 5.837 -3.296 1.839 1.00 0.00 H new ATOM 0 HG11 VAL A 18 4.621 -1.496 2.983 1.00 0.00 H new ATOM 0 HG12 VAL A 18 6.311 -1.637 3.523 1.00 0.00 H new ATOM 0 HG13 VAL A 18 5.838 -0.329 2.413 1.00 0.00 H new ATOM 0 HG21 VAL A 18 3.974 -2.104 0.727 1.00 0.00 H new ATOM 0 HG22 VAL A 18 5.152 -1.007 -0.032 1.00 0.00 H new ATOM 0 HG23 VAL A 18 5.164 -2.741 -0.433 1.00 0.00 H new ATOM 277 N PRO A 19 7.785 -3.926 -0.640 1.00 0.00 N ATOM 278 CA PRO A 19 7.634 -4.573 -1.944 1.00 0.00 C ATOM 279 C PRO A 19 6.164 -4.661 -2.359 1.00 0.00 C ATOM 280 O PRO A 19 5.284 -4.652 -1.493 1.00 0.00 O ATOM 281 CB PRO A 19 8.202 -5.982 -1.732 1.00 0.00 C ATOM 282 CG PRO A 19 8.958 -5.920 -0.447 1.00 0.00 C ATOM 283 CD PRO A 19 8.293 -4.853 0.375 1.00 0.00 C ATOM 0 HA PRO A 19 8.141 -4.017 -2.733 1.00 0.00 H new ATOM 0 HB2 PRO A 19 7.404 -6.723 -1.682 1.00 0.00 H new ATOM 0 HB3 PRO A 19 8.854 -6.270 -2.557 1.00 0.00 H new ATOM 0 HG2 PRO A 19 8.933 -6.881 0.067 1.00 0.00 H new ATOM 0 HG3 PRO A 19 10.007 -5.680 -0.623 1.00 0.00 H new ATOM 0 HD2 PRO A 19 7.490 -5.259 0.990 1.00 0.00 H new ATOM 0 HD3 PRO A 19 8.996 -4.366 1.051 1.00 0.00 H new ATOM 291 N PHE A 20 5.888 -4.735 -3.658 1.00 0.00 N ATOM 292 CA PHE A 20 4.507 -4.768 -4.148 1.00 0.00 C ATOM 293 C PHE A 20 3.685 -5.851 -3.442 1.00 0.00 C ATOM 294 O PHE A 20 2.559 -5.596 -3.005 1.00 0.00 O ATOM 295 CB PHE A 20 4.463 -4.990 -5.665 1.00 0.00 C ATOM 296 CG PHE A 20 3.089 -4.815 -6.245 1.00 0.00 C ATOM 297 CD1 PHE A 20 2.653 -3.564 -6.646 1.00 0.00 C ATOM 298 CD2 PHE A 20 2.233 -5.897 -6.387 1.00 0.00 C ATOM 299 CE1 PHE A 20 1.392 -3.394 -7.178 1.00 0.00 C ATOM 300 CE2 PHE A 20 0.971 -5.732 -6.918 1.00 0.00 C ATOM 301 CZ PHE A 20 0.550 -4.479 -7.316 1.00 0.00 C ATOM 0 H PHE A 20 6.597 -4.773 -4.390 1.00 0.00 H new ATOM 0 HA PHE A 20 4.066 -3.797 -3.921 1.00 0.00 H new ATOM 0 HB2 PHE A 20 5.147 -4.292 -6.149 1.00 0.00 H new ATOM 0 HB3 PHE A 20 4.821 -5.995 -5.890 1.00 0.00 H new ATOM 0 HD1 PHE A 20 3.308 -2.711 -6.541 1.00 0.00 H new ATOM 0 HD2 PHE A 20 2.558 -6.879 -6.078 1.00 0.00 H new ATOM 0 HE1 PHE A 20 1.064 -2.412 -7.486 1.00 0.00 H new ATOM 0 HE2 PHE A 20 0.313 -6.582 -7.022 1.00 0.00 H new ATOM 0 HZ PHE A 20 -0.437 -4.348 -7.735 1.00 0.00 H new ATOM 311 N ASP A 21 4.258 -7.045 -3.313 1.00 0.00 N ATOM 312 CA ASP A 21 3.566 -8.160 -2.667 1.00 0.00 C ATOM 313 C ASP A 21 3.188 -7.811 -1.228 1.00 0.00 C ATOM 314 O ASP A 21 2.093 -8.135 -0.770 1.00 0.00 O ATOM 315 CB ASP A 21 4.423 -9.436 -2.704 1.00 0.00 C ATOM 316 CG ASP A 21 5.792 -9.270 -2.067 1.00 0.00 C ATOM 317 OD1 ASP A 21 5.947 -9.618 -0.878 1.00 0.00 O ATOM 318 OD2 ASP A 21 6.723 -8.810 -2.758 1.00 0.00 O ATOM 0 H ASP A 21 5.197 -7.266 -3.646 1.00 0.00 H new ATOM 0 HA ASP A 21 2.649 -8.348 -3.225 1.00 0.00 H new ATOM 0 HB2 ASP A 21 3.889 -10.237 -2.193 1.00 0.00 H new ATOM 0 HB3 ASP A 21 4.550 -9.748 -3.741 1.00 0.00 H new ATOM 323 N GLN A 22 4.085 -7.127 -0.530 1.00 0.00 N ATOM 324 CA GLN A 22 3.814 -6.661 0.822 1.00 0.00 C ATOM 325 C GLN A 22 2.715 -5.599 0.811 1.00 0.00 C ATOM 326 O GLN A 22 1.867 -5.558 1.704 1.00 0.00 O ATOM 327 CB GLN A 22 5.083 -6.087 1.442 1.00 0.00 C ATOM 328 CG GLN A 22 4.883 -5.553 2.848 1.00 0.00 C ATOM 329 CD GLN A 22 4.531 -6.633 3.857 1.00 0.00 C ATOM 330 OE1 GLN A 22 5.008 -7.847 3.633 1.00 0.00 O flip ATOM 331 NE2 GLN A 22 3.837 -6.370 4.839 1.00 0.00 N flip ATOM 0 H GLN A 22 5.011 -6.882 -0.881 1.00 0.00 H new ATOM 0 HA GLN A 22 3.476 -7.508 1.419 1.00 0.00 H new ATOM 0 HB2 GLN A 22 5.850 -6.861 1.462 1.00 0.00 H new ATOM 0 HB3 GLN A 22 5.457 -5.284 0.807 1.00 0.00 H new ATOM 0 HG2 GLN A 22 5.793 -5.048 3.170 1.00 0.00 H new ATOM 0 HG3 GLN A 22 4.090 -4.805 2.836 1.00 0.00 H new ATOM 0 HE21 GLN A 22 3.488 -5.422 4.977 1.00 0.00 H new ATOM 0 HE22 GLN A 22 3.611 -7.100 5.514 1.00 0.00 H new ATOM 340 N CYS A 23 2.734 -4.745 -0.210 1.00 0.00 N ATOM 341 CA CYS A 23 1.720 -3.695 -0.347 1.00 0.00 C ATOM 342 C CYS A 23 0.342 -4.326 -0.448 1.00 0.00 C ATOM 343 O CYS A 23 -0.605 -3.893 0.214 1.00 0.00 O ATOM 344 CB CYS A 23 1.981 -2.807 -1.577 1.00 0.00 C ATOM 345 SG CYS A 23 0.881 -1.359 -1.699 1.00 0.00 S ATOM 0 H CYS A 23 3.434 -4.756 -0.952 1.00 0.00 H new ATOM 0 HA CYS A 23 1.773 -3.060 0.537 1.00 0.00 H new ATOM 0 HB2 CYS A 23 3.015 -2.463 -1.550 1.00 0.00 H new ATOM 0 HB3 CYS A 23 1.870 -3.411 -2.478 1.00 0.00 H new ATOM 350 N TYR A 24 0.244 -5.372 -1.260 1.00 0.00 N ATOM 351 CA TYR A 24 -0.992 -6.120 -1.380 1.00 0.00 C ATOM 352 C TYR A 24 -1.376 -6.724 -0.034 1.00 0.00 C ATOM 353 O TYR A 24 -2.530 -6.675 0.359 1.00 0.00 O ATOM 354 CB TYR A 24 -0.867 -7.221 -2.445 1.00 0.00 C ATOM 355 CG TYR A 24 -2.124 -8.045 -2.603 1.00 0.00 C ATOM 356 CD1 TYR A 24 -2.233 -9.297 -2.013 1.00 0.00 C ATOM 357 CD2 TYR A 24 -3.202 -7.569 -3.335 1.00 0.00 C ATOM 358 CE1 TYR A 24 -3.379 -10.051 -2.150 1.00 0.00 C ATOM 359 CE2 TYR A 24 -4.352 -8.318 -3.477 1.00 0.00 C ATOM 360 CZ TYR A 24 -4.437 -9.558 -2.883 1.00 0.00 C ATOM 361 OH TYR A 24 -5.583 -10.308 -3.027 1.00 0.00 O ATOM 0 H TYR A 24 1.007 -5.717 -1.842 1.00 0.00 H new ATOM 0 HA TYR A 24 -1.778 -5.433 -1.694 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -0.618 -6.764 -3.403 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -0.040 -7.880 -2.181 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -1.406 -9.687 -1.437 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -3.140 -6.597 -3.801 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -3.447 -11.023 -1.685 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -5.182 -7.934 -4.051 1.00 0.00 H new ATOM 0 HH TYR A 24 -6.231 -9.814 -3.572 1.00 0.00 H new ATOM 371 N GLN A 25 -0.394 -7.240 0.694 1.00 0.00 N ATOM 372 CA GLN A 25 -0.666 -7.946 1.949 1.00 0.00 C ATOM 373 C GLN A 25 -1.313 -7.020 2.970 1.00 0.00 C ATOM 374 O GLN A 25 -2.221 -7.421 3.699 1.00 0.00 O ATOM 375 CB GLN A 25 0.618 -8.539 2.553 1.00 0.00 C ATOM 376 CG GLN A 25 1.187 -9.754 1.812 1.00 0.00 C ATOM 377 CD GLN A 25 2.415 -10.309 2.495 1.00 0.00 C ATOM 378 OE1 GLN A 25 3.540 -9.929 2.180 1.00 0.00 O ATOM 379 NE2 GLN A 25 2.212 -11.209 3.440 1.00 0.00 N ATOM 0 H GLN A 25 0.593 -7.186 0.443 1.00 0.00 H new ATOM 0 HA GLN A 25 -1.353 -8.758 1.710 1.00 0.00 H new ATOM 0 HB2 GLN A 25 1.381 -7.761 2.581 1.00 0.00 H new ATOM 0 HB3 GLN A 25 0.416 -8.825 3.585 1.00 0.00 H new ATOM 0 HG2 GLN A 25 0.425 -10.530 1.750 1.00 0.00 H new ATOM 0 HG3 GLN A 25 1.438 -9.471 0.790 1.00 0.00 H new ATOM 0 HE21 GLN A 25 1.262 -11.499 3.673 1.00 0.00 H new ATOM 0 HE22 GLN A 25 3.005 -11.614 3.937 1.00 0.00 H new ATOM 388 N MET A 26 -0.850 -5.782 3.015 1.00 0.00 N ATOM 389 CA MET A 26 -1.342 -4.831 3.996 1.00 0.00 C ATOM 390 C MET A 26 -2.642 -4.167 3.544 1.00 0.00 C ATOM 391 O MET A 26 -3.592 -4.063 4.318 1.00 0.00 O ATOM 392 CB MET A 26 -0.273 -3.767 4.275 1.00 0.00 C ATOM 393 CG MET A 26 -0.762 -2.599 5.124 1.00 0.00 C ATOM 394 SD MET A 26 0.490 -1.312 5.336 1.00 0.00 S ATOM 395 CE MET A 26 0.877 -0.897 3.634 1.00 0.00 C ATOM 0 H MET A 26 -0.137 -5.413 2.386 1.00 0.00 H new ATOM 0 HA MET A 26 -1.557 -5.381 4.913 1.00 0.00 H new ATOM 0 HB2 MET A 26 0.571 -4.239 4.778 1.00 0.00 H new ATOM 0 HB3 MET A 26 0.097 -3.381 3.325 1.00 0.00 H new ATOM 0 HG2 MET A 26 -1.648 -2.165 4.660 1.00 0.00 H new ATOM 0 HG3 MET A 26 -1.065 -2.970 6.103 1.00 0.00 H new ATOM 0 HE1 MET A 26 1.003 0.182 3.542 1.00 0.00 H new ATOM 0 HE2 MET A 26 1.799 -1.397 3.338 1.00 0.00 H new ATOM 0 HE3 MET A 26 0.064 -1.224 2.986 1.00 0.00 H new ATOM 405 N CYS A 27 -2.692 -3.726 2.296 1.00 0.00 N ATOM 406 CA CYS A 27 -3.826 -2.930 1.832 1.00 0.00 C ATOM 407 C CYS A 27 -5.001 -3.786 1.334 1.00 0.00 C ATOM 408 O CYS A 27 -6.113 -3.272 1.195 1.00 0.00 O ATOM 409 CB CYS A 27 -3.384 -1.959 0.730 1.00 0.00 C ATOM 410 SG CYS A 27 -1.928 -0.943 1.161 1.00 0.00 S ATOM 0 H CYS A 27 -1.974 -3.900 1.593 1.00 0.00 H new ATOM 0 HA CYS A 27 -4.183 -2.371 2.697 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -3.160 -2.529 -0.172 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -4.216 -1.297 0.490 1.00 0.00 H new ATOM 415 N SER A 28 -4.781 -5.075 1.066 1.00 0.00 N ATOM 416 CA SER A 28 -5.871 -5.926 0.573 1.00 0.00 C ATOM 417 C SER A 28 -7.023 -6.068 1.588 1.00 0.00 C ATOM 418 O SER A 28 -8.177 -5.906 1.199 1.00 0.00 O ATOM 419 CB SER A 28 -5.367 -7.301 0.093 1.00 0.00 C ATOM 420 OG SER A 28 -4.598 -7.970 1.078 1.00 0.00 O ATOM 0 H SER A 28 -3.883 -5.545 1.178 1.00 0.00 H new ATOM 0 HA SER A 28 -6.281 -5.411 -0.296 1.00 0.00 H new ATOM 0 HB2 SER A 28 -6.220 -7.922 -0.181 1.00 0.00 H new ATOM 0 HB3 SER A 28 -4.765 -7.170 -0.807 1.00 0.00 H new ATOM 0 HG SER A 28 -3.657 -7.713 0.989 1.00 0.00 H new ATOM 426 N PRO A 29 -6.762 -6.352 2.895 1.00 0.00 N ATOM 427 CA PRO A 29 -7.836 -6.434 3.907 1.00 0.00 C ATOM 428 C PRO A 29 -8.609 -5.123 4.058 1.00 0.00 C ATOM 429 O PRO A 29 -9.692 -5.085 4.643 1.00 0.00 O ATOM 430 CB PRO A 29 -7.088 -6.754 5.205 1.00 0.00 C ATOM 431 CG PRO A 29 -5.816 -7.388 4.755 1.00 0.00 C ATOM 432 CD PRO A 29 -5.448 -6.668 3.487 1.00 0.00 C ATOM 0 HA PRO A 29 -8.585 -7.177 3.631 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -6.898 -5.852 5.787 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -7.664 -7.427 5.840 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -5.035 -7.284 5.508 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -5.948 -8.455 4.578 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -4.868 -5.767 3.688 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -4.847 -7.294 2.827 1.00 0.00 H new ATOM 440 N LEU A 30 -8.037 -4.055 3.530 1.00 0.00 N ATOM 441 CA LEU A 30 -8.656 -2.739 3.565 1.00 0.00 C ATOM 442 C LEU A 30 -9.586 -2.591 2.366 1.00 0.00 C ATOM 443 O LEU A 30 -10.788 -2.372 2.513 1.00 0.00 O ATOM 444 CB LEU A 30 -7.557 -1.658 3.527 1.00 0.00 C ATOM 445 CG LEU A 30 -7.956 -0.229 3.949 1.00 0.00 C ATOM 446 CD1 LEU A 30 -6.752 0.693 3.830 1.00 0.00 C ATOM 447 CD2 LEU A 30 -9.109 0.318 3.111 1.00 0.00 C ATOM 0 H LEU A 30 -7.130 -4.074 3.064 1.00 0.00 H new ATOM 0 HA LEU A 30 -9.235 -2.622 4.481 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -6.740 -1.984 4.171 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -7.163 -1.612 2.512 1.00 0.00 H new ATOM 0 HG LEU A 30 -8.295 -0.273 4.984 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -7.036 1.702 4.129 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -5.953 0.334 4.479 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -6.403 0.705 2.797 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -9.355 1.326 3.444 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -8.816 0.344 2.062 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -9.981 -0.325 3.228 1.00 0.00 H new ATOM 459 N GLU A 31 -9.006 -2.725 1.185 1.00 0.00 N ATOM 460 CA GLU A 31 -9.719 -2.498 -0.070 1.00 0.00 C ATOM 461 C GLU A 31 -10.741 -3.603 -0.328 1.00 0.00 C ATOM 462 O GLU A 31 -11.886 -3.330 -0.697 1.00 0.00 O ATOM 463 CB GLU A 31 -8.704 -2.413 -1.227 1.00 0.00 C ATOM 464 CG GLU A 31 -9.240 -1.806 -2.530 1.00 0.00 C ATOM 465 CD GLU A 31 -10.211 -2.702 -3.276 1.00 0.00 C ATOM 466 OE1 GLU A 31 -11.259 -2.197 -3.722 1.00 0.00 O ATOM 467 OE2 GLU A 31 -9.929 -3.909 -3.430 1.00 0.00 O ATOM 0 H GLU A 31 -8.029 -2.994 1.065 1.00 0.00 H new ATOM 0 HA GLU A 31 -10.264 -1.557 -0.001 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -7.850 -1.823 -0.896 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -8.335 -3.417 -1.439 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -9.735 -0.862 -2.302 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -8.399 -1.575 -3.184 1.00 0.00 H new