USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=10 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 24 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 28 SER OG : rot 139:sc= 0.187 USER MOD Single : A 4 GLN :FLIP amide:sc= -0.155 F(o=-0.99,f=-0.16) USER MOD Single : A 5 GLN :FLIP amide:sc= 0 F(o=-1,f=0) USER MOD Single : A 7 LYS NZ :NH3+ 166:sc= -0.0329 (180deg=-0.262) 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= -0.257 X(o=-0.26,f=-0.015) USER MOD Single : A 14 ASN :FLIP amide:sc=-0.00459 F(o=-2.4!,f=-0.0046) USER MOD Single : A 16 ASN : amide:sc= 0 K(o=0,f=-0.88) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= -1.42 K(o=-1.4,f=-6.6!) USER MOD Single : A 25 GLN :FLIP amide:sc= -0.18 F(o=-1,f=-0.18) USER MOD Single : A 26 MET CE :methyl 137:sc= -0.413 (180deg=-1.9) USER MOD ----------------------------------------------------------------- ATOM 35 N GLN A 4 -10.707 5.527 -2.048 1.00 0.00 N ATOM 36 CA GLN A 4 -9.748 6.614 -1.850 1.00 0.00 C ATOM 37 C GLN A 4 -8.672 6.227 -0.844 1.00 0.00 C ATOM 38 O GLN A 4 -7.481 6.424 -1.089 1.00 0.00 O ATOM 39 CB GLN A 4 -10.450 7.899 -1.395 1.00 0.00 C ATOM 40 CG GLN A 4 -11.328 8.536 -2.473 1.00 0.00 C ATOM 41 CD GLN A 4 -10.542 8.966 -3.698 1.00 0.00 C ATOM 42 OE1 GLN A 4 -9.301 9.388 -3.500 1.00 0.00 O flip ATOM 43 NE2 GLN A 4 -11.056 8.942 -4.816 1.00 0.00 N flip ATOM 0 HA GLN A 4 -9.272 6.800 -2.813 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -11.065 7.677 -0.523 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -9.697 8.621 -1.079 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -12.099 7.826 -2.773 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -11.839 9.402 -2.053 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -12.014 8.611 -4.930 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -10.524 9.253 -5.629 1.00 0.00 H new ATOM 52 N GLN A 5 -9.091 5.660 0.275 1.00 0.00 N ATOM 53 CA GLN A 5 -8.148 5.263 1.317 1.00 0.00 C ATOM 54 C GLN A 5 -7.272 4.111 0.846 1.00 0.00 C ATOM 55 O GLN A 5 -6.106 4.006 1.232 1.00 0.00 O ATOM 56 CB GLN A 5 -8.871 4.879 2.606 1.00 0.00 C ATOM 57 CG GLN A 5 -9.490 6.063 3.345 1.00 0.00 C ATOM 58 CD GLN A 5 -10.209 5.651 4.616 1.00 0.00 C ATOM 59 OE1 GLN A 5 -9.754 4.576 5.240 1.00 0.00 O flip ATOM 60 NE2 GLN A 5 -11.167 6.300 5.035 1.00 0.00 N flip ATOM 0 H GLN A 5 -10.069 5.464 0.488 1.00 0.00 H new ATOM 0 HA GLN A 5 -7.513 6.124 1.526 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -9.656 4.160 2.370 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -8.167 4.377 3.270 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -8.708 6.781 3.592 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -10.192 6.571 2.684 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -11.488 7.123 4.525 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -11.640 6.015 5.892 1.00 0.00 H new ATOM 69 N ALA A 6 -7.837 3.247 0.016 1.00 0.00 N ATOM 70 CA ALA A 6 -7.073 2.167 -0.591 1.00 0.00 C ATOM 71 C ALA A 6 -6.002 2.738 -1.511 1.00 0.00 C ATOM 72 O ALA A 6 -4.862 2.276 -1.517 1.00 0.00 O ATOM 73 CB ALA A 6 -7.986 1.220 -1.358 1.00 0.00 C ATOM 0 H ALA A 6 -8.821 3.272 -0.253 1.00 0.00 H new ATOM 0 HA ALA A 6 -6.589 1.598 0.203 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -7.392 0.422 -1.802 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -8.719 0.790 -0.676 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -8.501 1.770 -2.145 1.00 0.00 H new ATOM 79 N LYS A 7 -6.375 3.769 -2.261 1.00 0.00 N ATOM 80 CA LYS A 7 -5.458 4.420 -3.187 1.00 0.00 C ATOM 81 C LYS A 7 -4.293 5.050 -2.425 1.00 0.00 C ATOM 82 O LYS A 7 -3.152 5.027 -2.887 1.00 0.00 O ATOM 83 CB LYS A 7 -6.204 5.477 -4.014 1.00 0.00 C ATOM 84 CG LYS A 7 -5.347 6.168 -5.062 1.00 0.00 C ATOM 85 CD LYS A 7 -4.804 5.174 -6.091 1.00 0.00 C ATOM 86 CE LYS A 7 -3.969 5.876 -7.158 1.00 0.00 C ATOM 87 NZ LYS A 7 -2.842 6.643 -6.563 1.00 0.00 N ATOM 0 H LYS A 7 -7.311 4.173 -2.245 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.054 3.672 -3.869 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -7.051 5.003 -4.509 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -6.610 6.230 -3.339 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -5.937 6.932 -5.569 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -4.516 6.678 -4.575 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -4.196 4.423 -5.587 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -5.633 4.648 -6.564 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.577 5.137 -7.857 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -4.605 6.551 -7.731 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -2.168 6.906 -7.310 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -3.209 7.504 -6.110 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -2.360 6.056 -5.852 1.00 0.00 H new ATOM 101 N TYR A 8 -4.588 5.596 -1.248 1.00 0.00 N ATOM 102 CA TYR A 8 -3.559 6.163 -0.382 1.00 0.00 C ATOM 103 C TYR A 8 -2.611 5.072 0.105 1.00 0.00 C ATOM 104 O TYR A 8 -1.394 5.258 0.124 1.00 0.00 O ATOM 105 CB TYR A 8 -4.199 6.876 0.816 1.00 0.00 C ATOM 106 CG TYR A 8 -3.199 7.508 1.761 1.00 0.00 C ATOM 107 CD1 TYR A 8 -2.678 8.770 1.510 1.00 0.00 C ATOM 108 CD2 TYR A 8 -2.781 6.841 2.907 1.00 0.00 C ATOM 109 CE1 TYR A 8 -1.766 9.349 2.373 1.00 0.00 C ATOM 110 CE2 TYR A 8 -1.871 7.411 3.774 1.00 0.00 C ATOM 111 CZ TYR A 8 -1.366 8.665 3.503 1.00 0.00 C ATOM 112 OH TYR A 8 -0.455 9.231 4.366 1.00 0.00 O ATOM 0 H TYR A 8 -5.534 5.658 -0.872 1.00 0.00 H new ATOM 0 HA TYR A 8 -2.989 6.891 -0.959 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -4.874 7.648 0.448 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -4.806 6.160 1.371 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -2.990 9.308 0.627 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -3.176 5.859 3.123 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -1.369 10.331 2.164 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -1.556 6.878 4.659 1.00 0.00 H new ATOM 0 HH TYR A 8 -0.284 8.617 5.110 1.00 0.00 H new ATOM 122 N CYS A 9 -3.176 3.930 0.483 1.00 0.00 N ATOM 123 CA CYS A 9 -2.387 2.815 1.002 1.00 0.00 C ATOM 124 C CYS A 9 -1.404 2.320 -0.054 1.00 0.00 C ATOM 125 O CYS A 9 -0.203 2.229 0.203 1.00 0.00 O ATOM 126 CB CYS A 9 -3.302 1.671 1.464 1.00 0.00 C ATOM 127 SG CYS A 9 -2.436 0.332 2.350 1.00 0.00 S ATOM 0 H CYS A 9 -4.179 3.751 0.440 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.820 3.168 1.863 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.076 2.080 2.113 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.805 1.249 0.594 1.00 0.00 H new ATOM 132 N TYR A 10 -1.911 2.046 -1.252 1.00 0.00 N ATOM 133 CA TYR A 10 -1.076 1.544 -2.338 1.00 0.00 C ATOM 134 C TYR A 10 -0.070 2.592 -2.797 1.00 0.00 C ATOM 135 O TYR A 10 0.976 2.258 -3.353 1.00 0.00 O ATOM 136 CB TYR A 10 -1.935 1.098 -3.528 1.00 0.00 C ATOM 137 CG TYR A 10 -2.651 -0.213 -3.304 1.00 0.00 C ATOM 138 CD1 TYR A 10 -1.983 -1.414 -3.473 1.00 0.00 C ATOM 139 CD2 TYR A 10 -3.990 -0.253 -2.932 1.00 0.00 C ATOM 140 CE1 TYR A 10 -2.621 -2.620 -3.281 1.00 0.00 C ATOM 141 CE2 TYR A 10 -4.636 -1.456 -2.735 1.00 0.00 C ATOM 142 CZ TYR A 10 -3.950 -2.637 -2.911 1.00 0.00 C ATOM 143 OH TYR A 10 -4.594 -3.837 -2.714 1.00 0.00 O ATOM 0 H TYR A 10 -2.895 2.163 -1.495 1.00 0.00 H new ATOM 0 HA TYR A 10 -0.528 0.684 -1.952 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -2.672 1.872 -3.743 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -1.300 1.009 -4.410 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -0.942 -1.405 -3.761 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -4.532 0.671 -2.795 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -2.084 -3.547 -3.419 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -5.676 -1.471 -2.444 1.00 0.00 H new ATOM 0 HH TYR A 10 -5.525 -3.670 -2.456 1.00 0.00 H new ATOM 153 N GLU A 11 -0.386 3.860 -2.582 1.00 0.00 N ATOM 154 CA GLU A 11 0.529 4.925 -2.947 1.00 0.00 C ATOM 155 C GLU A 11 1.682 5.023 -1.946 1.00 0.00 C ATOM 156 O GLU A 11 2.844 5.028 -2.339 1.00 0.00 O ATOM 157 CB GLU A 11 -0.203 6.272 -3.053 1.00 0.00 C ATOM 158 CG GLU A 11 0.696 7.416 -3.494 1.00 0.00 C ATOM 159 CD GLU A 11 -0.025 8.744 -3.503 1.00 0.00 C ATOM 160 OE1 GLU A 11 -0.445 9.190 -4.593 1.00 0.00 O ATOM 161 OE2 GLU A 11 -0.178 9.348 -2.425 1.00 0.00 O ATOM 0 H GLU A 11 -1.261 4.172 -2.161 1.00 0.00 H new ATOM 0 HA GLU A 11 0.943 4.683 -3.926 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -1.027 6.174 -3.760 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -0.641 6.516 -2.085 1.00 0.00 H new ATOM 0 HG2 GLU A 11 1.556 7.477 -2.827 1.00 0.00 H new ATOM 0 HG3 GLU A 11 1.081 7.208 -4.492 1.00 0.00 H new ATOM 168 N GLN A 12 1.366 5.076 -0.655 1.00 0.00 N ATOM 169 CA GLN A 12 2.375 5.335 0.363 1.00 0.00 C ATOM 170 C GLN A 12 3.174 4.086 0.727 1.00 0.00 C ATOM 171 O GLN A 12 4.303 4.196 1.201 1.00 0.00 O ATOM 172 CB GLN A 12 1.717 5.917 1.612 1.00 0.00 C ATOM 173 CG GLN A 12 1.023 7.236 1.354 1.00 0.00 C ATOM 174 CD GLN A 12 1.991 8.367 1.087 1.00 0.00 C ATOM 175 OE1 GLN A 12 2.435 9.050 2.008 1.00 0.00 O ATOM 176 NE2 GLN A 12 2.315 8.577 -0.175 1.00 0.00 N ATOM 0 H GLN A 12 0.422 4.943 -0.292 1.00 0.00 H new ATOM 0 HA GLN A 12 3.078 6.055 -0.056 1.00 0.00 H new ATOM 0 HB2 GLN A 12 0.993 5.202 2.001 1.00 0.00 H new ATOM 0 HB3 GLN A 12 2.474 6.056 2.384 1.00 0.00 H new ATOM 0 HG2 GLN A 12 0.354 7.128 0.500 1.00 0.00 H new ATOM 0 HG3 GLN A 12 0.404 7.490 2.214 1.00 0.00 H new ATOM 0 HE21 GLN A 12 1.923 7.985 -0.907 1.00 0.00 H new ATOM 0 HE22 GLN A 12 2.958 9.331 -0.418 1.00 0.00 H new ATOM 185 N CYS A 13 2.600 2.909 0.493 1.00 0.00 N ATOM 186 CA CYS A 13 3.227 1.654 0.906 1.00 0.00 C ATOM 187 C CYS A 13 4.642 1.528 0.334 1.00 0.00 C ATOM 188 O CYS A 13 5.612 1.432 1.087 1.00 0.00 O ATOM 189 CB CYS A 13 2.356 0.455 0.484 1.00 0.00 C ATOM 190 SG CYS A 13 2.137 0.278 -1.317 1.00 0.00 S ATOM 0 H CYS A 13 1.703 2.797 0.020 1.00 0.00 H new ATOM 0 HA CYS A 13 3.309 1.657 1.993 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.804 -0.459 0.875 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.375 0.553 0.949 1.00 0.00 H new ATOM 195 N ASN A 14 4.764 1.549 -0.989 1.00 0.00 N ATOM 196 CA ASN A 14 6.082 1.456 -1.625 1.00 0.00 C ATOM 197 C ASN A 14 6.903 2.724 -1.397 1.00 0.00 C ATOM 198 O ASN A 14 8.129 2.669 -1.375 1.00 0.00 O ATOM 199 CB ASN A 14 5.990 1.139 -3.133 1.00 0.00 C ATOM 200 CG ASN A 14 5.438 2.270 -3.999 1.00 0.00 C ATOM 201 OD1 ASN A 14 4.460 3.017 -3.505 1.00 0.00 O flip ATOM 202 ND2 ASN A 14 5.881 2.455 -5.134 1.00 0.00 N flip ATOM 0 H ASN A 14 3.981 1.628 -1.638 1.00 0.00 H new ATOM 0 HA ASN A 14 6.593 0.621 -1.147 1.00 0.00 H new ATOM 0 HB2 ASN A 14 6.984 0.877 -3.495 1.00 0.00 H new ATOM 0 HB3 ASN A 14 5.360 0.259 -3.266 1.00 0.00 H new ATOM 0 HD21 ASN A 14 6.634 1.866 -5.490 1.00 0.00 H new ATOM 0 HD22 ASN A 14 5.495 3.197 -5.717 1.00 0.00 H new ATOM 209 N VAL A 15 6.230 3.858 -1.227 1.00 0.00 N ATOM 210 CA VAL A 15 6.913 5.119 -0.951 1.00 0.00 C ATOM 211 C VAL A 15 7.708 5.022 0.345 1.00 0.00 C ATOM 212 O VAL A 15 8.864 5.440 0.406 1.00 0.00 O ATOM 213 CB VAL A 15 5.926 6.306 -0.865 1.00 0.00 C ATOM 214 CG1 VAL A 15 6.597 7.530 -0.256 1.00 0.00 C ATOM 215 CG2 VAL A 15 5.375 6.646 -2.245 1.00 0.00 C ATOM 0 H VAL A 15 5.214 3.930 -1.275 1.00 0.00 H new ATOM 0 HA VAL A 15 7.591 5.304 -1.784 1.00 0.00 H new ATOM 0 HB VAL A 15 5.100 6.008 -0.219 1.00 0.00 H new ATOM 0 HG11 VAL A 15 5.881 8.351 -0.207 1.00 0.00 H new ATOM 0 HG12 VAL A 15 6.945 7.292 0.749 1.00 0.00 H new ATOM 0 HG13 VAL A 15 7.445 7.825 -0.874 1.00 0.00 H new ATOM 0 HG21 VAL A 15 4.682 7.484 -2.164 1.00 0.00 H new ATOM 0 HG22 VAL A 15 6.196 6.917 -2.908 1.00 0.00 H new ATOM 0 HG23 VAL A 15 4.852 5.780 -2.651 1.00 0.00 H new ATOM 225 N ASN A 16 7.087 4.459 1.375 1.00 0.00 N ATOM 226 CA ASN A 16 7.769 4.273 2.647 1.00 0.00 C ATOM 227 C ASN A 16 8.887 3.253 2.480 1.00 0.00 C ATOM 228 O ASN A 16 10.062 3.620 2.439 1.00 0.00 O ATOM 229 CB ASN A 16 6.782 3.816 3.731 1.00 0.00 C ATOM 230 CG ASN A 16 5.705 4.858 4.014 1.00 0.00 C ATOM 231 OD1 ASN A 16 5.919 6.056 3.817 1.00 0.00 O ATOM 232 ND2 ASN A 16 4.544 4.424 4.490 1.00 0.00 N ATOM 0 H ASN A 16 6.123 4.127 1.354 1.00 0.00 H new ATOM 0 HA ASN A 16 8.197 5.225 2.962 1.00 0.00 H new ATOM 0 HB2 ASN A 16 6.309 2.885 3.419 1.00 0.00 H new ATOM 0 HB3 ASN A 16 7.329 3.604 4.650 1.00 0.00 H new ATOM 0 HD21 ASN A 16 3.800 5.088 4.703 1.00 0.00 H new ATOM 0 HD22 ASN A 16 4.396 3.426 4.643 1.00 0.00 H new ATOM 239 N LYS A 17 8.510 1.977 2.356 1.00 0.00 N ATOM 240 CA LYS A 17 9.431 0.921 1.943 1.00 0.00 C ATOM 241 C LYS A 17 8.740 -0.440 1.994 1.00 0.00 C ATOM 242 O LYS A 17 8.853 -1.149 2.997 1.00 0.00 O ATOM 243 CB LYS A 17 10.675 0.875 2.839 1.00 0.00 C ATOM 244 CG LYS A 17 11.752 -0.072 2.324 1.00 0.00 C ATOM 245 CD LYS A 17 12.998 -0.021 3.201 1.00 0.00 C ATOM 246 CE LYS A 17 14.061 -0.992 2.710 1.00 0.00 C ATOM 247 NZ LYS A 17 15.267 -0.978 3.577 1.00 0.00 N ATOM 0 H LYS A 17 7.561 1.651 2.539 1.00 0.00 H new ATOM 0 HA LYS A 17 9.739 1.146 0.922 1.00 0.00 H new ATOM 0 HB2 LYS A 17 11.092 1.879 2.922 1.00 0.00 H new ATOM 0 HB3 LYS A 17 10.381 0.568 3.843 1.00 0.00 H new ATOM 0 HG2 LYS A 17 11.363 -1.090 2.299 1.00 0.00 H new ATOM 0 HG3 LYS A 17 12.014 0.194 1.300 1.00 0.00 H new ATOM 0 HD2 LYS A 17 13.401 0.992 3.204 1.00 0.00 H new ATOM 0 HD3 LYS A 17 12.731 -0.261 4.230 1.00 0.00 H new ATOM 0 HE2 LYS A 17 13.647 -2.000 2.681 1.00 0.00 H new ATOM 0 HE3 LYS A 17 14.344 -0.734 1.690 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 15.967 -1.653 3.209 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 15.678 -0.023 3.585 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 15.002 -1.249 4.545 1.00 0.00 H new ATOM 261 N VAL A 18 8.032 -0.828 0.936 1.00 0.00 N ATOM 262 CA VAL A 18 7.465 -2.172 0.868 1.00 0.00 C ATOM 263 C VAL A 18 7.409 -2.631 -0.589 1.00 0.00 C ATOM 264 O VAL A 18 7.155 -1.828 -1.492 1.00 0.00 O ATOM 265 CB VAL A 18 6.028 -2.287 1.487 1.00 0.00 C ATOM 266 CG1 VAL A 18 5.841 -1.387 2.705 1.00 0.00 C ATOM 267 CG2 VAL A 18 4.957 -2.022 0.444 1.00 0.00 C ATOM 0 H VAL A 18 7.839 -0.240 0.125 1.00 0.00 H new ATOM 0 HA VAL A 18 8.121 -2.807 1.463 1.00 0.00 H new ATOM 0 HB VAL A 18 5.920 -3.314 1.835 1.00 0.00 H new ATOM 0 HG11 VAL A 18 4.830 -1.506 3.093 1.00 0.00 H new ATOM 0 HG12 VAL A 18 6.561 -1.664 3.476 1.00 0.00 H new ATOM 0 HG13 VAL A 18 5.999 -0.348 2.417 1.00 0.00 H new ATOM 0 HG21 VAL A 18 3.972 -2.109 0.903 1.00 0.00 H new ATOM 0 HG22 VAL A 18 5.082 -1.017 0.041 1.00 0.00 H new ATOM 0 HG23 VAL A 18 5.047 -2.750 -0.363 1.00 0.00 H new ATOM 277 N PRO A 19 7.700 -3.912 -0.841 1.00 0.00 N ATOM 278 CA PRO A 19 7.472 -4.535 -2.145 1.00 0.00 C ATOM 279 C PRO A 19 5.978 -4.625 -2.468 1.00 0.00 C ATOM 280 O PRO A 19 5.156 -4.630 -1.549 1.00 0.00 O ATOM 281 CB PRO A 19 8.068 -5.944 -1.996 1.00 0.00 C ATOM 282 CG PRO A 19 8.929 -5.886 -0.778 1.00 0.00 C ATOM 283 CD PRO A 19 8.316 -4.841 0.112 1.00 0.00 C ATOM 0 HA PRO A 19 7.923 -3.962 -2.955 1.00 0.00 H new ATOM 0 HB2 PRO A 19 7.283 -6.693 -1.887 1.00 0.00 H new ATOM 0 HB3 PRO A 19 8.650 -6.219 -2.876 1.00 0.00 H new ATOM 0 HG2 PRO A 19 8.963 -6.854 -0.278 1.00 0.00 H new ATOM 0 HG3 PRO A 19 9.955 -5.625 -1.037 1.00 0.00 H new ATOM 0 HD2 PRO A 19 7.579 -5.271 0.790 1.00 0.00 H new ATOM 0 HD3 PRO A 19 9.066 -4.347 0.729 1.00 0.00 H new ATOM 291 N PHE A 20 5.617 -4.675 -3.749 1.00 0.00 N ATOM 292 CA PHE A 20 4.204 -4.678 -4.148 1.00 0.00 C ATOM 293 C PHE A 20 3.410 -5.762 -3.413 1.00 0.00 C ATOM 294 O PHE A 20 2.308 -5.505 -2.920 1.00 0.00 O ATOM 295 CB PHE A 20 4.053 -4.863 -5.664 1.00 0.00 C ATOM 296 CG PHE A 20 2.636 -4.693 -6.136 1.00 0.00 C ATOM 297 CD1 PHE A 20 1.793 -5.788 -6.258 1.00 0.00 C ATOM 298 CD2 PHE A 20 2.145 -3.436 -6.446 1.00 0.00 C ATOM 299 CE1 PHE A 20 0.489 -5.629 -6.684 1.00 0.00 C ATOM 300 CE2 PHE A 20 0.841 -3.273 -6.874 1.00 0.00 C ATOM 301 CZ PHE A 20 0.012 -4.371 -6.992 1.00 0.00 C ATOM 0 H PHE A 20 6.276 -4.714 -4.527 1.00 0.00 H new ATOM 0 HA PHE A 20 3.797 -3.706 -3.870 1.00 0.00 H new ATOM 0 HB2 PHE A 20 4.691 -4.144 -6.178 1.00 0.00 H new ATOM 0 HB3 PHE A 20 4.406 -5.856 -5.941 1.00 0.00 H new ATOM 0 HD1 PHE A 20 2.160 -6.775 -6.017 1.00 0.00 H new ATOM 0 HD2 PHE A 20 2.788 -2.573 -6.352 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -0.158 -6.489 -6.776 1.00 0.00 H new ATOM 0 HE2 PHE A 20 0.471 -2.288 -7.116 1.00 0.00 H new ATOM 0 HZ PHE A 20 -1.008 -4.246 -7.325 1.00 0.00 H new ATOM 311 N ASP A 21 3.983 -6.957 -3.318 1.00 0.00 N ATOM 312 CA ASP A 21 3.320 -8.077 -2.656 1.00 0.00 C ATOM 313 C ASP A 21 3.038 -7.755 -1.190 1.00 0.00 C ATOM 314 O ASP A 21 1.973 -8.088 -0.671 1.00 0.00 O ATOM 315 CB ASP A 21 4.162 -9.353 -2.772 1.00 0.00 C ATOM 316 CG ASP A 21 5.569 -9.189 -2.236 1.00 0.00 C ATOM 317 OD1 ASP A 21 5.892 -9.806 -1.201 1.00 0.00 O ATOM 318 OD2 ASP A 21 6.360 -8.448 -2.853 1.00 0.00 O ATOM 0 H ASP A 21 4.907 -7.176 -3.691 1.00 0.00 H new ATOM 0 HA ASP A 21 2.367 -8.246 -3.158 1.00 0.00 H new ATOM 0 HB2 ASP A 21 3.666 -10.159 -2.231 1.00 0.00 H new ATOM 0 HB3 ASP A 21 4.211 -9.654 -3.818 1.00 0.00 H new ATOM 323 N GLN A 22 3.981 -7.088 -0.531 1.00 0.00 N ATOM 324 CA GLN A 22 3.773 -6.630 0.835 1.00 0.00 C ATOM 325 C GLN A 22 2.682 -5.567 0.873 1.00 0.00 C ATOM 326 O GLN A 22 1.857 -5.541 1.787 1.00 0.00 O ATOM 327 CB GLN A 22 5.067 -6.075 1.428 1.00 0.00 C ATOM 328 CG GLN A 22 4.898 -5.507 2.830 1.00 0.00 C ATOM 329 CD GLN A 22 4.521 -6.550 3.869 1.00 0.00 C ATOM 330 OE1 GLN A 22 3.853 -7.541 3.572 1.00 0.00 O ATOM 331 NE2 GLN A 22 4.944 -6.331 5.102 1.00 0.00 N ATOM 0 H GLN A 22 4.894 -6.854 -0.921 1.00 0.00 H new ATOM 0 HA GLN A 22 3.460 -7.484 1.436 1.00 0.00 H new ATOM 0 HB2 GLN A 22 5.815 -6.868 1.453 1.00 0.00 H new ATOM 0 HB3 GLN A 22 5.452 -5.294 0.772 1.00 0.00 H new ATOM 0 HG2 GLN A 22 5.828 -5.025 3.132 1.00 0.00 H new ATOM 0 HG3 GLN A 22 4.130 -4.733 2.809 1.00 0.00 H new ATOM 0 HE21 GLN A 22 5.496 -5.499 5.312 1.00 0.00 H new ATOM 0 HE22 GLN A 22 4.719 -6.994 5.844 1.00 0.00 H new ATOM 340 N CYS A 23 2.674 -4.700 -0.136 1.00 0.00 N ATOM 341 CA CYS A 23 1.652 -3.658 -0.234 1.00 0.00 C ATOM 342 C CYS A 23 0.275 -4.296 -0.324 1.00 0.00 C ATOM 343 O CYS A 23 -0.659 -3.878 0.359 1.00 0.00 O ATOM 344 CB CYS A 23 1.893 -2.740 -1.448 1.00 0.00 C ATOM 345 SG CYS A 23 0.829 -1.263 -1.486 1.00 0.00 S ATOM 0 H CYS A 23 3.358 -4.696 -0.893 1.00 0.00 H new ATOM 0 HA CYS A 23 1.710 -3.041 0.663 1.00 0.00 H new ATOM 0 HB2 CYS A 23 2.936 -2.423 -1.449 1.00 0.00 H new ATOM 0 HB3 CYS A 23 1.733 -3.313 -2.361 1.00 0.00 H new ATOM 350 N TYR A 24 0.163 -5.333 -1.146 1.00 0.00 N ATOM 351 CA TYR A 24 -1.086 -6.064 -1.275 1.00 0.00 C ATOM 352 C TYR A 24 -1.492 -6.674 0.064 1.00 0.00 C ATOM 353 O TYR A 24 -2.663 -6.675 0.418 1.00 0.00 O ATOM 354 CB TYR A 24 -0.976 -7.165 -2.341 1.00 0.00 C ATOM 355 CG TYR A 24 -2.297 -7.836 -2.630 1.00 0.00 C ATOM 356 CD1 TYR A 24 -3.169 -7.308 -3.571 1.00 0.00 C ATOM 357 CD2 TYR A 24 -2.681 -8.984 -1.951 1.00 0.00 C ATOM 358 CE1 TYR A 24 -4.386 -7.905 -3.829 1.00 0.00 C ATOM 359 CE2 TYR A 24 -3.895 -9.589 -2.203 1.00 0.00 C ATOM 360 CZ TYR A 24 -4.746 -9.046 -3.142 1.00 0.00 C ATOM 361 OH TYR A 24 -5.962 -9.641 -3.395 1.00 0.00 O ATOM 0 H TYR A 24 0.922 -5.684 -1.731 1.00 0.00 H new ATOM 0 HA TYR A 24 -1.854 -5.357 -1.589 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -0.584 -6.734 -3.262 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -0.258 -7.915 -2.009 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -2.891 -6.415 -4.111 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -2.018 -9.411 -1.213 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -5.053 -7.481 -4.565 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -4.177 -10.483 -1.667 1.00 0.00 H new ATOM 0 HH TYR A 24 -6.062 -10.435 -2.829 1.00 0.00 H new ATOM 371 N GLN A 25 -0.519 -7.149 0.828 1.00 0.00 N ATOM 372 CA GLN A 25 -0.815 -7.861 2.069 1.00 0.00 C ATOM 373 C GLN A 25 -1.344 -6.911 3.137 1.00 0.00 C ATOM 374 O GLN A 25 -2.114 -7.312 4.010 1.00 0.00 O ATOM 375 CB GLN A 25 0.422 -8.602 2.594 1.00 0.00 C ATOM 376 CG GLN A 25 0.784 -9.859 1.794 1.00 0.00 C ATOM 377 CD GLN A 25 -0.314 -10.908 1.809 1.00 0.00 C ATOM 378 OE1 GLN A 25 -1.071 -10.969 2.892 1.00 0.00 O flip ATOM 379 NE2 GLN A 25 -0.471 -11.670 0.854 1.00 0.00 N flip ATOM 0 H GLN A 25 0.474 -7.057 0.616 1.00 0.00 H new ATOM 0 HA GLN A 25 -1.588 -8.595 1.843 1.00 0.00 H new ATOM 0 HB2 GLN A 25 1.272 -7.920 2.584 1.00 0.00 H new ATOM 0 HB3 GLN A 25 0.251 -8.882 3.633 1.00 0.00 H new ATOM 0 HG2 GLN A 25 0.996 -9.578 0.763 1.00 0.00 H new ATOM 0 HG3 GLN A 25 1.698 -10.292 2.201 1.00 0.00 H new ATOM 0 HE21 GLN A 25 0.133 -11.593 0.035 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -1.205 -12.378 0.882 1.00 0.00 H new ATOM 388 N MET A 26 -0.931 -5.656 3.069 1.00 0.00 N ATOM 389 CA MET A 26 -1.386 -4.662 4.027 1.00 0.00 C ATOM 390 C MET A 26 -2.653 -3.955 3.543 1.00 0.00 C ATOM 391 O MET A 26 -3.596 -3.762 4.309 1.00 0.00 O ATOM 392 CB MET A 26 -0.274 -3.639 4.287 1.00 0.00 C ATOM 393 CG MET A 26 -0.701 -2.454 5.151 1.00 0.00 C ATOM 394 SD MET A 26 0.597 -1.208 5.323 1.00 0.00 S ATOM 395 CE MET A 26 0.908 -0.766 3.614 1.00 0.00 C ATOM 0 H MET A 26 -0.284 -5.302 2.364 1.00 0.00 H new ATOM 0 HA MET A 26 -1.628 -5.176 4.957 1.00 0.00 H new ATOM 0 HB2 MET A 26 0.562 -4.144 4.771 1.00 0.00 H new ATOM 0 HB3 MET A 26 0.090 -3.264 3.330 1.00 0.00 H new ATOM 0 HG2 MET A 26 -1.586 -1.992 4.714 1.00 0.00 H new ATOM 0 HG3 MET A 26 -0.985 -2.815 6.140 1.00 0.00 H new ATOM 0 HE1 MET A 26 1.008 0.316 3.530 1.00 0.00 H new ATOM 0 HE2 MET A 26 1.828 -1.243 3.277 1.00 0.00 H new ATOM 0 HE3 MET A 26 0.077 -1.102 2.994 1.00 0.00 H new ATOM 405 N CYS A 27 -2.678 -3.577 2.272 1.00 0.00 N ATOM 406 CA CYS A 27 -3.779 -2.775 1.741 1.00 0.00 C ATOM 407 C CYS A 27 -4.995 -3.621 1.349 1.00 0.00 C ATOM 408 O CYS A 27 -6.117 -3.112 1.347 1.00 0.00 O ATOM 409 CB CYS A 27 -3.309 -1.949 0.540 1.00 0.00 C ATOM 410 SG CYS A 27 -1.836 -0.930 0.877 1.00 0.00 S ATOM 0 H CYS A 27 -1.955 -3.809 1.591 1.00 0.00 H new ATOM 0 HA CYS A 27 -4.095 -2.109 2.544 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -3.091 -2.622 -0.289 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -4.122 -1.299 0.217 1.00 0.00 H new ATOM 415 N SER A 28 -4.794 -4.898 1.022 1.00 0.00 N ATOM 416 CA SER A 28 -5.920 -5.746 0.608 1.00 0.00 C ATOM 417 C SER A 28 -6.975 -5.890 1.719 1.00 0.00 C ATOM 418 O SER A 28 -8.157 -5.692 1.448 1.00 0.00 O ATOM 419 CB SER A 28 -5.468 -7.127 0.100 1.00 0.00 C ATOM 420 OG SER A 28 -6.557 -7.844 -0.455 1.00 0.00 O ATOM 0 H SER A 28 -3.886 -5.363 1.034 1.00 0.00 H new ATOM 0 HA SER A 28 -6.387 -5.231 -0.232 1.00 0.00 H new ATOM 0 HB2 SER A 28 -4.688 -7.005 -0.651 1.00 0.00 H new ATOM 0 HB3 SER A 28 -5.034 -7.697 0.922 1.00 0.00 H new ATOM 0 HG SER A 28 -6.264 -8.307 -1.267 1.00 0.00 H new ATOM 426 N PRO A 29 -6.591 -6.232 2.979 1.00 0.00 N ATOM 427 CA PRO A 29 -7.549 -6.298 4.102 1.00 0.00 C ATOM 428 C PRO A 29 -8.340 -5.000 4.293 1.00 0.00 C ATOM 429 O PRO A 29 -9.439 -5.002 4.850 1.00 0.00 O ATOM 430 CB PRO A 29 -6.655 -6.555 5.315 1.00 0.00 C ATOM 431 CG PRO A 29 -5.476 -7.271 4.753 1.00 0.00 C ATOM 432 CD PRO A 29 -5.234 -6.641 3.406 1.00 0.00 C ATOM 0 HA PRO A 29 -8.307 -7.063 3.935 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -6.362 -5.623 5.799 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -7.166 -7.157 6.066 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -4.605 -7.163 5.400 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -5.673 -8.339 4.658 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -4.559 -5.788 3.475 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -4.786 -7.346 2.706 1.00 0.00 H new ATOM 440 N LEU A 30 -7.770 -3.896 3.832 1.00 0.00 N ATOM 441 CA LEU A 30 -8.437 -2.601 3.881 1.00 0.00 C ATOM 442 C LEU A 30 -9.470 -2.534 2.761 1.00 0.00 C ATOM 443 O LEU A 30 -10.664 -2.350 3.003 1.00 0.00 O ATOM 444 CB LEU A 30 -7.397 -1.470 3.715 1.00 0.00 C ATOM 445 CG LEU A 30 -7.828 -0.044 4.125 1.00 0.00 C ATOM 446 CD1 LEU A 30 -6.701 0.935 3.836 1.00 0.00 C ATOM 447 CD2 LEU A 30 -9.096 0.405 3.404 1.00 0.00 C ATOM 0 H LEU A 30 -6.839 -3.871 3.416 1.00 0.00 H new ATOM 0 HA LEU A 30 -8.935 -2.477 4.843 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -6.514 -1.736 4.297 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -7.093 -1.443 2.669 1.00 0.00 H new ATOM 0 HG LEU A 30 -8.046 -0.061 5.193 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -7.008 1.940 4.126 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -5.816 0.648 4.403 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -6.470 0.920 2.771 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -9.359 1.413 3.725 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -8.924 0.400 2.328 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -9.912 -0.277 3.644 1.00 0.00 H new ATOM 459 N GLU A 31 -8.986 -2.705 1.542 1.00 0.00 N ATOM 460 CA GLU A 31 -9.804 -2.561 0.344 1.00 0.00 C ATOM 461 C GLU A 31 -10.896 -3.630 0.289 1.00 0.00 C ATOM 462 O GLU A 31 -12.082 -3.315 0.397 1.00 0.00 O ATOM 463 CB GLU A 31 -8.909 -2.630 -0.903 1.00 0.00 C ATOM 464 CG GLU A 31 -9.661 -2.478 -2.220 1.00 0.00 C ATOM 465 CD GLU A 31 -8.758 -2.609 -3.431 1.00 0.00 C ATOM 466 OE1 GLU A 31 -7.955 -3.567 -3.489 1.00 0.00 O ATOM 467 OE2 GLU A 31 -8.857 -1.764 -4.345 1.00 0.00 O ATOM 0 H GLU A 31 -8.014 -2.948 1.352 1.00 0.00 H new ATOM 0 HA GLU A 31 -10.299 -1.590 0.374 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -8.152 -1.848 -0.837 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -8.382 -3.584 -0.906 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -10.446 -3.233 -2.274 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -10.152 -1.505 -2.242 1.00 0.00 H new