USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=8 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 23:sc= 0.0678 USER MOD Set 1.2: A 28 SER OG : rot -161:sc= 1.75 USER MOD Single : A 4 GLN : amide:sc= 0 K(o=0,f=-0.76) USER MOD Single : A 5 GLN :FLIP amide:sc= -0.187 F(o=-1.1,f=-0.19) USER MOD Single : A 7 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.12) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 GLN :FLIP amide:sc= 0.0562 F(o=-2.2!,f=0.056) USER MOD Single : A 14 ASN : amide:sc= -0.663 X(o=-0.66,f=-0.23) USER MOD Single : A 16 ASN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= -0.104 K(o=-0.1,f=-0.83) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= -0.149 X(o=-0.15,f=-0.31) USER MOD Single : A 26 MET CE :methyl 140:sc= -0.646 (180deg=-1.28) USER MOD ----------------------------------------------------------------- ATOM 35 N GLN A 4 -10.294 6.313 -2.195 1.00 0.00 N ATOM 36 CA GLN A 4 -9.209 7.278 -1.997 1.00 0.00 C ATOM 37 C GLN A 4 -8.280 6.851 -0.872 1.00 0.00 C ATOM 38 O GLN A 4 -7.057 6.926 -1.005 1.00 0.00 O ATOM 39 CB GLN A 4 -9.750 8.681 -1.699 1.00 0.00 C ATOM 40 CG GLN A 4 -10.395 9.378 -2.896 1.00 0.00 C ATOM 41 CD GLN A 4 -10.919 10.758 -2.540 1.00 0.00 C ATOM 42 OE1 GLN A 4 -11.305 11.010 -1.399 1.00 0.00 O ATOM 43 NE2 GLN A 4 -10.946 11.660 -3.510 1.00 0.00 N ATOM 0 HA GLN A 4 -8.646 7.306 -2.930 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -10.484 8.611 -0.896 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -8.933 9.301 -1.330 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -9.665 9.465 -3.701 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -11.214 8.766 -3.273 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -10.618 11.415 -4.444 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -11.295 12.600 -3.323 1.00 0.00 H new ATOM 52 N GLN A 5 -8.858 6.393 0.224 1.00 0.00 N ATOM 53 CA GLN A 5 -8.066 5.991 1.379 1.00 0.00 C ATOM 54 C GLN A 5 -7.286 4.715 1.090 1.00 0.00 C ATOM 55 O GLN A 5 -6.147 4.559 1.534 1.00 0.00 O ATOM 56 CB GLN A 5 -8.940 5.813 2.619 1.00 0.00 C ATOM 57 CG GLN A 5 -9.455 7.132 3.194 1.00 0.00 C ATOM 58 CD GLN A 5 -8.337 8.028 3.704 1.00 0.00 C ATOM 59 OE1 GLN A 5 -7.262 7.429 4.202 1.00 0.00 O flip ATOM 60 NE2 GLN A 5 -8.438 9.254 3.657 1.00 0.00 N flip ATOM 0 H GLN A 5 -9.866 6.289 0.341 1.00 0.00 H new ATOM 0 HA GLN A 5 -7.354 6.791 1.580 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -9.790 5.179 2.367 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -8.368 5.290 3.385 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -10.018 7.663 2.426 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -10.147 6.922 4.009 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -9.278 9.682 3.268 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -7.682 9.842 4.007 1.00 0.00 H new ATOM 69 N ALA A 6 -7.895 3.804 0.344 1.00 0.00 N ATOM 70 CA ALA A 6 -7.210 2.588 -0.070 1.00 0.00 C ATOM 71 C ALA A 6 -6.105 2.912 -1.066 1.00 0.00 C ATOM 72 O ALA A 6 -5.024 2.326 -1.018 1.00 0.00 O ATOM 73 CB ALA A 6 -8.187 1.586 -0.667 1.00 0.00 C ATOM 0 H ALA A 6 -8.857 3.883 0.015 1.00 0.00 H new ATOM 0 HA ALA A 6 -6.761 2.136 0.814 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -7.648 0.687 -0.968 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -8.941 1.326 0.076 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -8.673 2.026 -1.538 1.00 0.00 H new ATOM 79 N LYS A 7 -6.375 3.866 -1.953 1.00 0.00 N ATOM 80 CA LYS A 7 -5.389 4.296 -2.937 1.00 0.00 C ATOM 81 C LYS A 7 -4.188 4.918 -2.230 1.00 0.00 C ATOM 82 O LYS A 7 -3.049 4.742 -2.650 1.00 0.00 O ATOM 83 CB LYS A 7 -6.012 5.290 -3.930 1.00 0.00 C ATOM 84 CG LYS A 7 -5.077 5.712 -5.057 1.00 0.00 C ATOM 85 CD LYS A 7 -4.576 4.508 -5.861 1.00 0.00 C ATOM 86 CE LYS A 7 -5.719 3.784 -6.571 1.00 0.00 C ATOM 87 NZ LYS A 7 -6.392 4.645 -7.580 1.00 0.00 N ATOM 0 H LYS A 7 -7.268 4.355 -2.010 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.051 3.426 -3.501 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -6.906 4.842 -4.363 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -6.332 6.179 -3.386 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -5.597 6.402 -5.722 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -4.226 6.251 -4.641 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.844 4.841 -6.597 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -4.064 3.814 -5.195 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -5.332 2.890 -7.060 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -6.450 3.453 -5.834 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -7.042 4.068 -8.151 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -6.928 5.393 -7.096 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -5.677 5.077 -8.200 1.00 0.00 H new ATOM 101 N TYR A 8 -4.461 5.621 -1.137 1.00 0.00 N ATOM 102 CA TYR A 8 -3.413 6.211 -0.309 1.00 0.00 C ATOM 103 C TYR A 8 -2.512 5.120 0.264 1.00 0.00 C ATOM 104 O TYR A 8 -1.292 5.272 0.317 1.00 0.00 O ATOM 105 CB TYR A 8 -4.046 7.035 0.819 1.00 0.00 C ATOM 106 CG TYR A 8 -3.048 7.696 1.744 1.00 0.00 C ATOM 107 CD1 TYR A 8 -2.758 7.146 2.984 1.00 0.00 C ATOM 108 CD2 TYR A 8 -2.408 8.872 1.381 1.00 0.00 C ATOM 109 CE1 TYR A 8 -1.858 7.748 3.838 1.00 0.00 C ATOM 110 CE2 TYR A 8 -1.503 9.482 2.230 1.00 0.00 C ATOM 111 CZ TYR A 8 -1.233 8.916 3.460 1.00 0.00 C ATOM 112 OH TYR A 8 -0.329 9.514 4.312 1.00 0.00 O ATOM 0 H TYR A 8 -5.408 5.798 -0.801 1.00 0.00 H new ATOM 0 HA TYR A 8 -2.801 6.870 -0.925 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -4.680 7.804 0.379 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -4.694 6.386 1.407 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -3.245 6.231 3.286 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -2.620 9.318 0.420 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -1.644 7.305 4.800 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -1.010 10.396 1.933 1.00 0.00 H new ATOM 0 HH TYR A 8 0.023 10.328 3.896 1.00 0.00 H new ATOM 122 N CYS A 9 -3.125 4.015 0.677 1.00 0.00 N ATOM 123 CA CYS A 9 -2.381 2.879 1.216 1.00 0.00 C ATOM 124 C CYS A 9 -1.485 2.282 0.132 1.00 0.00 C ATOM 125 O CYS A 9 -0.283 2.107 0.334 1.00 0.00 O ATOM 126 CB CYS A 9 -3.344 1.811 1.771 1.00 0.00 C ATOM 127 SG CYS A 9 -2.538 0.490 2.747 1.00 0.00 S ATOM 0 H CYS A 9 -4.136 3.881 0.649 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.755 3.229 2.037 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.089 2.303 2.396 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.878 1.354 0.938 1.00 0.00 H new ATOM 132 N TYR A 10 -2.073 2.013 -1.031 1.00 0.00 N ATOM 133 CA TYR A 10 -1.338 1.438 -2.157 1.00 0.00 C ATOM 134 C TYR A 10 -0.278 2.396 -2.686 1.00 0.00 C ATOM 135 O TYR A 10 0.699 1.973 -3.297 1.00 0.00 O ATOM 136 CB TYR A 10 -2.283 1.078 -3.306 1.00 0.00 C ATOM 137 CG TYR A 10 -3.065 -0.195 -3.106 1.00 0.00 C ATOM 138 CD1 TYR A 10 -2.478 -1.428 -3.355 1.00 0.00 C ATOM 139 CD2 TYR A 10 -4.394 -0.168 -2.702 1.00 0.00 C ATOM 140 CE1 TYR A 10 -3.193 -2.597 -3.211 1.00 0.00 C ATOM 141 CE2 TYR A 10 -5.111 -1.333 -2.548 1.00 0.00 C ATOM 142 CZ TYR A 10 -4.509 -2.544 -2.807 1.00 0.00 C ATOM 143 OH TYR A 10 -5.232 -3.702 -2.675 1.00 0.00 O ATOM 0 H TYR A 10 -3.061 2.185 -1.220 1.00 0.00 H new ATOM 0 HA TYR A 10 -0.852 0.537 -1.782 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -2.984 1.900 -3.452 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -1.700 0.990 -4.223 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -1.445 -1.472 -3.666 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -4.871 0.781 -2.506 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -2.725 -3.549 -3.414 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -6.141 -1.297 -2.225 1.00 0.00 H new ATOM 0 HH TYR A 10 -4.620 -4.457 -2.546 1.00 0.00 H new ATOM 153 N GLU A 11 -0.486 3.684 -2.484 1.00 0.00 N ATOM 154 CA GLU A 11 0.468 4.672 -2.946 1.00 0.00 C ATOM 155 C GLU A 11 1.643 4.781 -1.975 1.00 0.00 C ATOM 156 O GLU A 11 2.798 4.652 -2.376 1.00 0.00 O ATOM 157 CB GLU A 11 -0.215 6.037 -3.136 1.00 0.00 C ATOM 158 CG GLU A 11 0.644 7.056 -3.863 1.00 0.00 C ATOM 159 CD GLU A 11 -0.029 8.406 -3.959 1.00 0.00 C ATOM 160 OE1 GLU A 11 0.525 9.391 -3.428 1.00 0.00 O ATOM 161 OE2 GLU A 11 -1.119 8.489 -4.565 1.00 0.00 O ATOM 0 H GLU A 11 -1.302 4.068 -2.006 1.00 0.00 H new ATOM 0 HA GLU A 11 0.856 4.350 -3.912 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -1.142 5.895 -3.691 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -0.487 6.436 -2.159 1.00 0.00 H new ATOM 0 HG2 GLU A 11 1.596 7.163 -3.343 1.00 0.00 H new ATOM 0 HG3 GLU A 11 0.867 6.691 -4.866 1.00 0.00 H new ATOM 168 N GLN A 12 1.348 4.966 -0.693 1.00 0.00 N ATOM 169 CA GLN A 12 2.382 5.245 0.291 1.00 0.00 C ATOM 170 C GLN A 12 3.133 3.993 0.714 1.00 0.00 C ATOM 171 O GLN A 12 4.245 4.091 1.224 1.00 0.00 O ATOM 172 CB GLN A 12 1.767 5.927 1.511 1.00 0.00 C ATOM 173 CG GLN A 12 1.258 7.320 1.210 1.00 0.00 C ATOM 174 CD GLN A 12 2.330 8.384 1.355 1.00 0.00 C ATOM 175 OE1 GLN A 12 3.585 7.999 1.186 1.00 0.00 O flip ATOM 176 NE2 GLN A 12 2.032 9.542 1.640 1.00 0.00 N flip ATOM 0 H GLN A 12 0.402 4.927 -0.313 1.00 0.00 H new ATOM 0 HA GLN A 12 3.107 5.911 -0.178 1.00 0.00 H new ATOM 0 HB2 GLN A 12 0.945 5.318 1.886 1.00 0.00 H new ATOM 0 HB3 GLN A 12 2.512 5.981 2.305 1.00 0.00 H new ATOM 0 HG2 GLN A 12 0.863 7.345 0.194 1.00 0.00 H new ATOM 0 HG3 GLN A 12 0.430 7.552 1.880 1.00 0.00 H new ATOM 0 HE21 GLN A 12 1.053 9.801 1.762 1.00 0.00 H new ATOM 0 HE22 GLN A 12 2.764 10.244 1.754 1.00 0.00 H new ATOM 185 N CYS A 13 2.542 2.825 0.493 1.00 0.00 N ATOM 186 CA CYS A 13 3.167 1.571 0.900 1.00 0.00 C ATOM 187 C CYS A 13 4.556 1.433 0.272 1.00 0.00 C ATOM 188 O CYS A 13 5.552 1.287 0.978 1.00 0.00 O ATOM 189 CB CYS A 13 2.272 0.376 0.519 1.00 0.00 C ATOM 190 SG CYS A 13 2.001 0.181 -1.273 1.00 0.00 S ATOM 0 H CYS A 13 1.636 2.719 0.037 1.00 0.00 H new ATOM 0 HA CYS A 13 3.285 1.578 1.984 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.721 -0.538 0.908 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.306 0.490 1.010 1.00 0.00 H new ATOM 195 N ASN A 14 4.622 1.518 -1.049 1.00 0.00 N ATOM 196 CA ASN A 14 5.896 1.407 -1.756 1.00 0.00 C ATOM 197 C ASN A 14 6.735 2.666 -1.601 1.00 0.00 C ATOM 198 O ASN A 14 7.962 2.595 -1.592 1.00 0.00 O ATOM 199 CB ASN A 14 5.671 1.112 -3.245 1.00 0.00 C ATOM 200 CG ASN A 14 4.641 2.036 -3.880 1.00 0.00 C ATOM 201 OD1 ASN A 14 4.982 3.106 -4.385 1.00 0.00 O ATOM 202 ND2 ASN A 14 3.370 1.644 -3.856 1.00 0.00 N ATOM 0 H ASN A 14 3.813 1.663 -1.654 1.00 0.00 H new ATOM 0 HA ASN A 14 6.441 0.577 -1.307 1.00 0.00 H new ATOM 0 HB2 ASN A 14 6.617 1.210 -3.777 1.00 0.00 H new ATOM 0 HB3 ASN A 14 5.345 0.078 -3.361 1.00 0.00 H new ATOM 0 HD21 ASN A 14 2.646 2.236 -4.264 1.00 0.00 H new ATOM 0 HD22 ASN A 14 3.119 0.752 -3.430 1.00 0.00 H new ATOM 209 N VAL A 15 6.077 3.815 -1.476 1.00 0.00 N ATOM 210 CA VAL A 15 6.784 5.078 -1.308 1.00 0.00 C ATOM 211 C VAL A 15 7.583 5.074 -0.013 1.00 0.00 C ATOM 212 O VAL A 15 8.741 5.493 0.008 1.00 0.00 O ATOM 213 CB VAL A 15 5.826 6.292 -1.319 1.00 0.00 C ATOM 214 CG1 VAL A 15 6.565 7.572 -0.947 1.00 0.00 C ATOM 215 CG2 VAL A 15 5.173 6.449 -2.686 1.00 0.00 C ATOM 0 H VAL A 15 5.060 3.896 -1.488 1.00 0.00 H new ATOM 0 HA VAL A 15 7.460 5.176 -2.158 1.00 0.00 H new ATOM 0 HB VAL A 15 5.049 6.110 -0.576 1.00 0.00 H new ATOM 0 HG11 VAL A 15 5.869 8.411 -0.962 1.00 0.00 H new ATOM 0 HG12 VAL A 15 6.989 7.470 0.052 1.00 0.00 H new ATOM 0 HG13 VAL A 15 7.366 7.752 -1.665 1.00 0.00 H new ATOM 0 HG21 VAL A 15 4.503 7.309 -2.673 1.00 0.00 H new ATOM 0 HG22 VAL A 15 5.943 6.601 -3.442 1.00 0.00 H new ATOM 0 HG23 VAL A 15 4.605 5.550 -2.923 1.00 0.00 H new ATOM 225 N ASN A 16 6.971 4.589 1.061 1.00 0.00 N ATOM 226 CA ASN A 16 7.670 4.491 2.334 1.00 0.00 C ATOM 227 C ASN A 16 8.792 3.471 2.216 1.00 0.00 C ATOM 228 O ASN A 16 9.962 3.849 2.126 1.00 0.00 O ATOM 229 CB ASN A 16 6.708 4.101 3.465 1.00 0.00 C ATOM 230 CG ASN A 16 5.675 5.184 3.751 1.00 0.00 C ATOM 231 OD1 ASN A 16 5.929 6.369 3.529 1.00 0.00 O ATOM 232 ND2 ASN A 16 4.512 4.797 4.265 1.00 0.00 N ATOM 0 H ASN A 16 6.005 4.262 1.076 1.00 0.00 H new ATOM 0 HA ASN A 16 8.090 5.467 2.579 1.00 0.00 H new ATOM 0 HB2 ASN A 16 6.196 3.176 3.200 1.00 0.00 H new ATOM 0 HB3 ASN A 16 7.280 3.900 4.371 1.00 0.00 H new ATOM 0 HD21 ASN A 16 3.797 5.490 4.488 1.00 0.00 H new ATOM 0 HD22 ASN A 16 4.334 3.807 4.436 1.00 0.00 H new ATOM 239 N LYS A 17 8.428 2.187 2.188 1.00 0.00 N ATOM 240 CA LYS A 17 9.357 1.119 1.840 1.00 0.00 C ATOM 241 C LYS A 17 8.690 -0.249 1.989 1.00 0.00 C ATOM 242 O LYS A 17 8.829 -0.893 3.031 1.00 0.00 O ATOM 243 CB LYS A 17 10.606 1.166 2.727 1.00 0.00 C ATOM 244 CG LYS A 17 11.740 0.280 2.232 1.00 0.00 C ATOM 245 CD LYS A 17 12.943 0.378 3.160 1.00 0.00 C ATOM 246 CE LYS A 17 14.142 -0.370 2.600 1.00 0.00 C ATOM 247 NZ LYS A 17 15.321 -0.267 3.499 1.00 0.00 N ATOM 0 H LYS A 17 7.485 1.863 2.405 1.00 0.00 H new ATOM 0 HA LYS A 17 9.651 1.268 0.801 1.00 0.00 H new ATOM 0 HB2 LYS A 17 10.960 2.195 2.787 1.00 0.00 H new ATOM 0 HB3 LYS A 17 10.335 0.863 3.738 1.00 0.00 H new ATOM 0 HG2 LYS A 17 11.402 -0.755 2.175 1.00 0.00 H new ATOM 0 HG3 LYS A 17 12.027 0.578 1.223 1.00 0.00 H new ATOM 0 HD2 LYS A 17 13.204 1.426 3.309 1.00 0.00 H new ATOM 0 HD3 LYS A 17 12.684 -0.028 4.138 1.00 0.00 H new ATOM 0 HE2 LYS A 17 13.883 -1.419 2.458 1.00 0.00 H new ATOM 0 HE3 LYS A 17 14.396 0.031 1.619 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 16.120 -0.789 3.085 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 15.583 0.733 3.614 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 15.086 -0.673 4.427 1.00 0.00 H new ATOM 261 N VAL A 18 7.975 -0.709 0.962 1.00 0.00 N ATOM 262 CA VAL A 18 7.467 -2.080 0.957 1.00 0.00 C ATOM 263 C VAL A 18 7.441 -2.607 -0.478 1.00 0.00 C ATOM 264 O VAL A 18 7.198 -1.849 -1.422 1.00 0.00 O ATOM 265 CB VAL A 18 6.035 -2.235 1.577 1.00 0.00 C ATOM 266 CG1 VAL A 18 5.815 -1.302 2.761 1.00 0.00 C ATOM 267 CG2 VAL A 18 4.953 -2.053 0.525 1.00 0.00 C ATOM 0 H VAL A 18 7.737 -0.162 0.135 1.00 0.00 H new ATOM 0 HA VAL A 18 8.146 -2.656 1.586 1.00 0.00 H new ATOM 0 HB VAL A 18 5.965 -3.254 1.957 1.00 0.00 H new ATOM 0 HG11 VAL A 18 4.809 -1.446 3.156 1.00 0.00 H new ATOM 0 HG12 VAL A 18 6.546 -1.523 3.539 1.00 0.00 H new ATOM 0 HG13 VAL A 18 5.932 -0.268 2.436 1.00 0.00 H new ATOM 0 HG21 VAL A 18 3.973 -2.167 0.988 1.00 0.00 H new ATOM 0 HG22 VAL A 18 5.035 -1.058 0.088 1.00 0.00 H new ATOM 0 HG23 VAL A 18 5.075 -2.804 -0.256 1.00 0.00 H new ATOM 277 N PRO A 19 7.747 -3.898 -0.663 1.00 0.00 N ATOM 278 CA PRO A 19 7.549 -4.588 -1.942 1.00 0.00 C ATOM 279 C PRO A 19 6.064 -4.717 -2.277 1.00 0.00 C ATOM 280 O PRO A 19 5.231 -4.692 -1.366 1.00 0.00 O ATOM 281 CB PRO A 19 8.158 -5.980 -1.711 1.00 0.00 C ATOM 282 CG PRO A 19 8.993 -5.848 -0.484 1.00 0.00 C ATOM 283 CD PRO A 19 8.338 -4.781 0.346 1.00 0.00 C ATOM 0 HA PRO A 19 8.005 -4.050 -2.773 1.00 0.00 H new ATOM 0 HB2 PRO A 19 7.380 -6.732 -1.578 1.00 0.00 H new ATOM 0 HB3 PRO A 19 8.760 -6.292 -2.564 1.00 0.00 H new ATOM 0 HG2 PRO A 19 9.041 -6.792 0.060 1.00 0.00 H new ATOM 0 HG3 PRO A 19 10.017 -5.573 -0.736 1.00 0.00 H new ATOM 0 HD2 PRO A 19 7.582 -5.195 1.013 1.00 0.00 H new ATOM 0 HD3 PRO A 19 9.060 -4.255 0.970 1.00 0.00 H new ATOM 291 N PHE A 20 5.717 -4.839 -3.557 1.00 0.00 N ATOM 292 CA PHE A 20 4.306 -4.912 -3.953 1.00 0.00 C ATOM 293 C PHE A 20 3.559 -5.996 -3.178 1.00 0.00 C ATOM 294 O PHE A 20 2.445 -5.762 -2.705 1.00 0.00 O ATOM 295 CB PHE A 20 4.141 -5.158 -5.457 1.00 0.00 C ATOM 296 CG PHE A 20 2.697 -5.208 -5.875 1.00 0.00 C ATOM 297 CD1 PHE A 20 1.993 -4.039 -6.114 1.00 0.00 C ATOM 298 CD2 PHE A 20 2.039 -6.421 -6.014 1.00 0.00 C ATOM 299 CE1 PHE A 20 0.662 -4.079 -6.482 1.00 0.00 C ATOM 300 CE2 PHE A 20 0.709 -6.466 -6.383 1.00 0.00 C ATOM 301 CZ PHE A 20 0.020 -5.294 -6.617 1.00 0.00 C ATOM 0 H PHE A 20 6.380 -4.889 -4.330 1.00 0.00 H new ATOM 0 HA PHE A 20 3.874 -3.941 -3.712 1.00 0.00 H new ATOM 0 HB2 PHE A 20 4.649 -4.368 -6.010 1.00 0.00 H new ATOM 0 HB3 PHE A 20 4.626 -6.097 -5.724 1.00 0.00 H new ATOM 0 HD1 PHE A 20 2.490 -3.086 -6.011 1.00 0.00 H new ATOM 0 HD2 PHE A 20 2.573 -7.342 -5.831 1.00 0.00 H new ATOM 0 HE1 PHE A 20 0.124 -3.160 -6.664 1.00 0.00 H new ATOM 0 HE2 PHE A 20 0.209 -7.417 -6.488 1.00 0.00 H new ATOM 0 HZ PHE A 20 -1.020 -5.327 -6.905 1.00 0.00 H new ATOM 311 N ASP A 21 4.177 -7.167 -3.032 1.00 0.00 N ATOM 312 CA ASP A 21 3.538 -8.284 -2.340 1.00 0.00 C ATOM 313 C ASP A 21 3.151 -7.893 -0.916 1.00 0.00 C ATOM 314 O ASP A 21 2.107 -8.301 -0.415 1.00 0.00 O ATOM 315 CB ASP A 21 4.436 -9.531 -2.322 1.00 0.00 C ATOM 316 CG ASP A 21 5.727 -9.346 -1.549 1.00 0.00 C ATOM 317 OD1 ASP A 21 5.712 -9.506 -0.310 1.00 0.00 O ATOM 318 OD2 ASP A 21 6.768 -9.071 -2.181 1.00 0.00 O ATOM 0 H ASP A 21 5.114 -7.366 -3.382 1.00 0.00 H new ATOM 0 HA ASP A 21 2.633 -8.531 -2.895 1.00 0.00 H new ATOM 0 HB2 ASP A 21 3.879 -10.361 -1.888 1.00 0.00 H new ATOM 0 HB3 ASP A 21 4.675 -9.810 -3.348 1.00 0.00 H new ATOM 323 N GLN A 22 3.988 -7.083 -0.277 1.00 0.00 N ATOM 324 CA GLN A 22 3.697 -6.592 1.058 1.00 0.00 C ATOM 325 C GLN A 22 2.568 -5.561 1.021 1.00 0.00 C ATOM 326 O GLN A 22 1.740 -5.499 1.930 1.00 0.00 O ATOM 327 CB GLN A 22 4.940 -5.982 1.693 1.00 0.00 C ATOM 328 CG GLN A 22 4.705 -5.540 3.123 1.00 0.00 C ATOM 329 CD GLN A 22 4.342 -6.698 4.035 1.00 0.00 C ATOM 330 OE1 GLN A 22 4.770 -7.831 3.819 1.00 0.00 O ATOM 331 NE2 GLN A 22 3.554 -6.424 5.061 1.00 0.00 N ATOM 0 H GLN A 22 4.872 -6.755 -0.665 1.00 0.00 H new ATOM 0 HA GLN A 22 3.377 -7.439 1.664 1.00 0.00 H new ATOM 0 HB2 GLN A 22 5.750 -6.711 1.670 1.00 0.00 H new ATOM 0 HB3 GLN A 22 5.264 -5.126 1.100 1.00 0.00 H new ATOM 0 HG2 GLN A 22 5.603 -5.051 3.501 1.00 0.00 H new ATOM 0 HG3 GLN A 22 3.905 -4.800 3.145 1.00 0.00 H new ATOM 0 HE21 GLN A 22 3.219 -5.472 5.207 1.00 0.00 H new ATOM 0 HE22 GLN A 22 3.281 -7.165 5.706 1.00 0.00 H new ATOM 340 N CYS A 23 2.534 -4.759 -0.035 1.00 0.00 N ATOM 341 CA CYS A 23 1.465 -3.774 -0.198 1.00 0.00 C ATOM 342 C CYS A 23 0.134 -4.495 -0.395 1.00 0.00 C ATOM 343 O CYS A 23 -0.881 -4.123 0.194 1.00 0.00 O ATOM 344 CB CYS A 23 1.737 -2.831 -1.382 1.00 0.00 C ATOM 345 SG CYS A 23 0.678 -1.351 -1.407 1.00 0.00 S ATOM 0 H CYS A 23 3.225 -4.768 -0.786 1.00 0.00 H new ATOM 0 HA CYS A 23 1.424 -3.164 0.704 1.00 0.00 H new ATOM 0 HB2 CYS A 23 2.781 -2.518 -1.352 1.00 0.00 H new ATOM 0 HB3 CYS A 23 1.596 -3.382 -2.312 1.00 0.00 H new ATOM 350 N TYR A 24 0.160 -5.545 -1.208 1.00 0.00 N ATOM 351 CA TYR A 24 -1.007 -6.389 -1.428 1.00 0.00 C ATOM 352 C TYR A 24 -1.393 -7.121 -0.140 1.00 0.00 C ATOM 353 O TYR A 24 -2.555 -7.455 0.085 1.00 0.00 O ATOM 354 CB TYR A 24 -0.708 -7.401 -2.545 1.00 0.00 C ATOM 355 CG TYR A 24 -1.869 -8.302 -2.884 1.00 0.00 C ATOM 356 CD1 TYR A 24 -2.889 -7.862 -3.712 1.00 0.00 C ATOM 357 CD2 TYR A 24 -1.943 -9.591 -2.375 1.00 0.00 C ATOM 358 CE1 TYR A 24 -3.954 -8.679 -4.024 1.00 0.00 C ATOM 359 CE2 TYR A 24 -3.004 -10.415 -2.684 1.00 0.00 C ATOM 360 CZ TYR A 24 -4.008 -9.954 -3.507 1.00 0.00 C ATOM 361 OH TYR A 24 -5.071 -10.772 -3.820 1.00 0.00 O ATOM 0 H TYR A 24 0.987 -5.834 -1.731 1.00 0.00 H new ATOM 0 HA TYR A 24 -1.846 -5.760 -1.727 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -0.408 -6.859 -3.442 1.00 0.00 H new ATOM 0 HB3 TYR A 24 0.141 -8.016 -2.246 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -2.849 -6.863 -4.119 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -1.158 -9.954 -1.728 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -4.742 -8.321 -4.670 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -3.048 -11.417 -2.283 1.00 0.00 H new ATOM 0 HH TYR A 24 -4.959 -11.639 -3.377 1.00 0.00 H new ATOM 371 N GLN A 25 -0.412 -7.351 0.715 1.00 0.00 N ATOM 372 CA GLN A 25 -0.639 -8.064 1.956 1.00 0.00 C ATOM 373 C GLN A 25 -1.372 -7.172 2.954 1.00 0.00 C ATOM 374 O GLN A 25 -2.258 -7.623 3.677 1.00 0.00 O ATOM 375 CB GLN A 25 0.704 -8.519 2.539 1.00 0.00 C ATOM 376 CG GLN A 25 0.579 -9.477 3.716 1.00 0.00 C ATOM 377 CD GLN A 25 -0.131 -10.760 3.342 1.00 0.00 C ATOM 378 OE1 GLN A 25 -1.349 -10.870 3.473 1.00 0.00 O ATOM 379 NE2 GLN A 25 0.620 -11.733 2.856 1.00 0.00 N ATOM 0 H GLN A 25 0.552 -7.052 0.570 1.00 0.00 H new ATOM 0 HA GLN A 25 -1.258 -8.938 1.757 1.00 0.00 H new ATOM 0 HB2 GLN A 25 1.285 -9.001 1.752 1.00 0.00 H new ATOM 0 HB3 GLN A 25 1.266 -7.641 2.857 1.00 0.00 H new ATOM 0 HG2 GLN A 25 1.573 -9.712 4.097 1.00 0.00 H new ATOM 0 HG3 GLN A 25 0.036 -8.987 4.524 1.00 0.00 H new ATOM 0 HE21 GLN A 25 1.627 -11.602 2.763 1.00 0.00 H new ATOM 0 HE22 GLN A 25 0.192 -12.615 2.574 1.00 0.00 H new ATOM 388 N MET A 26 -0.996 -5.900 2.986 1.00 0.00 N ATOM 389 CA MET A 26 -1.560 -4.962 3.947 1.00 0.00 C ATOM 390 C MET A 26 -2.791 -4.227 3.401 1.00 0.00 C ATOM 391 O MET A 26 -3.849 -4.233 4.033 1.00 0.00 O ATOM 392 CB MET A 26 -0.483 -3.957 4.376 1.00 0.00 C ATOM 393 CG MET A 26 -1.012 -2.774 5.181 1.00 0.00 C ATOM 394 SD MET A 26 0.286 -1.597 5.626 1.00 0.00 S ATOM 395 CE MET A 26 0.985 -1.193 4.024 1.00 0.00 C ATOM 0 H MET A 26 -0.303 -5.494 2.357 1.00 0.00 H new ATOM 0 HA MET A 26 -1.896 -5.537 4.810 1.00 0.00 H new ATOM 0 HB2 MET A 26 0.268 -4.478 4.970 1.00 0.00 H new ATOM 0 HB3 MET A 26 0.020 -3.580 3.486 1.00 0.00 H new ATOM 0 HG2 MET A 26 -1.780 -2.260 4.602 1.00 0.00 H new ATOM 0 HG3 MET A 26 -1.490 -3.142 6.089 1.00 0.00 H new ATOM 0 HE1 MET A 26 1.210 -0.127 3.983 1.00 0.00 H new ATOM 0 HE2 MET A 26 1.902 -1.763 3.873 1.00 0.00 H new ATOM 0 HE3 MET A 26 0.269 -1.443 3.241 1.00 0.00 H new ATOM 405 N CYS A 27 -2.657 -3.609 2.233 1.00 0.00 N ATOM 406 CA CYS A 27 -3.688 -2.695 1.730 1.00 0.00 C ATOM 407 C CYS A 27 -4.870 -3.423 1.096 1.00 0.00 C ATOM 408 O CYS A 27 -5.997 -2.932 1.142 1.00 0.00 O ATOM 409 CB CYS A 27 -3.092 -1.710 0.718 1.00 0.00 C ATOM 410 SG CYS A 27 -1.692 -0.741 1.367 1.00 0.00 S ATOM 0 H CYS A 27 -1.852 -3.720 1.617 1.00 0.00 H new ATOM 0 HA CYS A 27 -4.064 -2.153 2.598 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.762 -2.263 -0.161 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -3.874 -1.025 0.389 1.00 0.00 H new ATOM 415 N SER A 28 -4.630 -4.582 0.500 1.00 0.00 N ATOM 416 CA SER A 28 -5.698 -5.301 -0.187 1.00 0.00 C ATOM 417 C SER A 28 -6.823 -5.751 0.760 1.00 0.00 C ATOM 418 O SER A 28 -7.991 -5.554 0.431 1.00 0.00 O ATOM 419 CB SER A 28 -5.135 -6.464 -0.995 1.00 0.00 C ATOM 420 OG SER A 28 -4.134 -5.994 -1.877 1.00 0.00 O ATOM 0 H SER A 28 -3.719 -5.041 0.476 1.00 0.00 H new ATOM 0 HA SER A 28 -6.159 -4.599 -0.881 1.00 0.00 H new ATOM 0 HB2 SER A 28 -4.718 -7.216 -0.325 1.00 0.00 H new ATOM 0 HB3 SER A 28 -5.933 -6.947 -1.560 1.00 0.00 H new ATOM 0 HG SER A 28 -3.992 -6.651 -2.590 1.00 0.00 H new ATOM 426 N PRO A 29 -6.519 -6.359 1.936 1.00 0.00 N ATOM 427 CA PRO A 29 -7.553 -6.687 2.938 1.00 0.00 C ATOM 428 C PRO A 29 -8.402 -5.475 3.334 1.00 0.00 C ATOM 429 O PRO A 29 -9.580 -5.608 3.665 1.00 0.00 O ATOM 430 CB PRO A 29 -6.740 -7.180 4.135 1.00 0.00 C ATOM 431 CG PRO A 29 -5.503 -7.742 3.524 1.00 0.00 C ATOM 432 CD PRO A 29 -5.187 -6.835 2.362 1.00 0.00 C ATOM 0 HA PRO A 29 -8.268 -7.415 2.555 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -6.511 -6.367 4.824 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -7.283 -7.935 4.703 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -4.683 -7.762 4.242 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -5.660 -8.768 3.191 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -4.540 -6.010 2.659 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -4.675 -7.369 1.562 1.00 0.00 H new ATOM 440 N LEU A 30 -7.786 -4.300 3.298 1.00 0.00 N ATOM 441 CA LEU A 30 -8.482 -3.040 3.563 1.00 0.00 C ATOM 442 C LEU A 30 -9.525 -2.807 2.474 1.00 0.00 C ATOM 443 O LEU A 30 -10.700 -2.552 2.749 1.00 0.00 O ATOM 444 CB LEU A 30 -7.451 -1.886 3.584 1.00 0.00 C ATOM 445 CG LEU A 30 -7.914 -0.515 4.121 1.00 0.00 C ATOM 446 CD1 LEU A 30 -6.751 0.469 4.083 1.00 0.00 C ATOM 447 CD2 LEU A 30 -9.081 0.054 3.321 1.00 0.00 C ATOM 0 H LEU A 30 -6.794 -4.190 3.086 1.00 0.00 H new ATOM 0 HA LEU A 30 -8.984 -3.081 4.529 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -6.599 -2.209 4.182 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -7.089 -1.742 2.566 1.00 0.00 H new ATOM 0 HG LEU A 30 -8.254 -0.664 5.146 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -7.080 1.436 4.463 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -5.937 0.094 4.703 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -6.403 0.582 3.056 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -9.371 1.019 3.737 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -8.781 0.182 2.281 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -9.926 -0.632 3.373 1.00 0.00 H new ATOM 459 N GLU A 31 -9.075 -2.925 1.240 1.00 0.00 N ATOM 460 CA GLU A 31 -9.892 -2.605 0.075 1.00 0.00 C ATOM 461 C GLU A 31 -10.973 -3.673 -0.144 1.00 0.00 C ATOM 462 O GLU A 31 -12.145 -3.344 -0.340 1.00 0.00 O ATOM 463 CB GLU A 31 -8.974 -2.445 -1.154 1.00 0.00 C ATOM 464 CG GLU A 31 -9.611 -1.745 -2.355 1.00 0.00 C ATOM 465 CD GLU A 31 -10.417 -2.681 -3.223 1.00 0.00 C ATOM 466 OE1 GLU A 31 -11.645 -2.484 -3.337 1.00 0.00 O ATOM 467 OE2 GLU A 31 -9.824 -3.612 -3.802 1.00 0.00 O ATOM 0 H GLU A 31 -8.134 -3.245 1.012 1.00 0.00 H new ATOM 0 HA GLU A 31 -10.416 -1.663 0.238 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -8.088 -1.885 -0.855 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -8.636 -3.433 -1.467 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -10.256 -0.941 -2.000 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -8.828 -1.283 -2.957 1.00 0.00 H new