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 8 TYR OH : rot -100:sc= 0.0817 USER MOD Set 1.2: A 12 GLN : amide:sc= -0.0679 X(o=0.014,f=-0.078) USER MOD Single : A 4 GLN :FLIP amide:sc= 0 F(o=-0.8,f=0) USER MOD Single : A 5 GLN : amide:sc= -1.13 X(o=-1.1,f=-0.86) USER MOD Single : A 7 LYS NZ :NH3+ -160:sc= -0.0795 (180deg=-0.543) USER MOD Single : A 10 TYR OH : rot -35:sc= 0.0163 USER MOD Single : A 14 ASN : amide:sc= 1.01 K(o=1,f=-1.9!) USER MOD Single : A 16 ASN :FLIP amide:sc= 0 F(o=-0.77,f=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= -1.19 K(o=-1.2,f=-4.9!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= -0.578 X(o=-0.58,f=-0.29) USER MOD Single : A 26 MET CE :methyl 141:sc= -1.04 (180deg=-3.59!) USER MOD Single : A 28 SER OG : rot -101:sc= -2.07! USER MOD ----------------------------------------------------------------- ATOM 35 N GLN A 4 -10.054 5.499 -3.382 1.00 0.00 N ATOM 36 CA GLN A 4 -9.104 6.586 -3.187 1.00 0.00 C ATOM 37 C GLN A 4 -8.293 6.383 -1.911 1.00 0.00 C ATOM 38 O GLN A 4 -7.066 6.498 -1.929 1.00 0.00 O ATOM 39 CB GLN A 4 -9.811 7.946 -3.143 1.00 0.00 C ATOM 40 CG GLN A 4 -10.525 8.321 -4.442 1.00 0.00 C ATOM 41 CD GLN A 4 -11.068 9.738 -4.423 1.00 0.00 C ATOM 42 OE1 GLN A 4 -11.412 10.233 -3.244 1.00 0.00 O flip ATOM 43 NE2 GLN A 4 -11.168 10.386 -5.463 1.00 0.00 N flip ATOM 0 HA GLN A 4 -8.426 6.577 -4.040 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -10.538 7.940 -2.330 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -9.077 8.717 -2.909 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -9.833 8.213 -5.277 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -11.345 7.624 -4.615 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -10.892 9.969 -6.352 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -11.527 11.341 -5.437 1.00 0.00 H new ATOM 52 N GLN A 5 -8.967 6.073 -0.809 1.00 0.00 N ATOM 53 CA GLN A 5 -8.273 5.889 0.464 1.00 0.00 C ATOM 54 C GLN A 5 -7.409 4.637 0.419 1.00 0.00 C ATOM 55 O GLN A 5 -6.339 4.584 1.027 1.00 0.00 O ATOM 56 CB GLN A 5 -9.253 5.832 1.650 1.00 0.00 C ATOM 57 CG GLN A 5 -9.854 4.456 1.924 1.00 0.00 C ATOM 58 CD GLN A 5 -9.300 3.803 3.183 1.00 0.00 C ATOM 59 OE1 GLN A 5 -9.995 3.035 3.846 1.00 0.00 O ATOM 60 NE2 GLN A 5 -8.050 4.097 3.521 1.00 0.00 N ATOM 0 H GLN A 5 -9.978 5.945 -0.768 1.00 0.00 H new ATOM 0 HA GLN A 5 -7.631 6.756 0.618 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -8.735 6.171 2.547 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -10.064 6.536 1.466 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -10.936 4.550 2.017 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -9.663 3.806 1.070 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -7.504 4.739 2.946 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -7.636 3.681 4.355 1.00 0.00 H new ATOM 69 N ALA A 6 -7.875 3.633 -0.309 1.00 0.00 N ATOM 70 CA ALA A 6 -7.096 2.420 -0.499 1.00 0.00 C ATOM 71 C ALA A 6 -5.862 2.714 -1.332 1.00 0.00 C ATOM 72 O ALA A 6 -4.786 2.178 -1.073 1.00 0.00 O ATOM 73 CB ALA A 6 -7.929 1.327 -1.152 1.00 0.00 C ATOM 0 H ALA A 6 -8.782 3.634 -0.775 1.00 0.00 H new ATOM 0 HA ALA A 6 -6.783 2.062 0.482 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -7.319 0.433 -1.281 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -8.785 1.094 -0.518 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -8.281 1.670 -2.125 1.00 0.00 H new ATOM 79 N LYS A 7 -6.017 3.596 -2.312 1.00 0.00 N ATOM 80 CA LYS A 7 -4.905 3.978 -3.167 1.00 0.00 C ATOM 81 C LYS A 7 -3.858 4.729 -2.350 1.00 0.00 C ATOM 82 O LYS A 7 -2.665 4.660 -2.637 1.00 0.00 O ATOM 83 CB LYS A 7 -5.398 4.838 -4.336 1.00 0.00 C ATOM 84 CG LYS A 7 -4.373 5.013 -5.447 1.00 0.00 C ATOM 85 CD LYS A 7 -3.953 3.659 -6.026 1.00 0.00 C ATOM 86 CE LYS A 7 -3.151 3.817 -7.313 1.00 0.00 C ATOM 87 NZ LYS A 7 -3.935 4.516 -8.368 1.00 0.00 N ATOM 0 H LYS A 7 -6.900 4.058 -2.532 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.449 3.077 -3.578 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -6.298 4.386 -4.753 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -5.681 5.820 -3.958 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -4.791 5.636 -6.237 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.497 5.534 -5.060 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.357 3.118 -5.291 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -4.840 3.057 -6.222 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -2.239 4.377 -7.107 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -2.848 2.835 -7.676 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -3.520 4.315 -9.300 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -4.919 4.181 -8.348 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -3.914 5.541 -8.194 1.00 0.00 H new ATOM 101 N TYR A 8 -4.317 5.427 -1.312 1.00 0.00 N ATOM 102 CA TYR A 8 -3.417 6.135 -0.414 1.00 0.00 C ATOM 103 C TYR A 8 -2.562 5.141 0.366 1.00 0.00 C ATOM 104 O TYR A 8 -1.359 5.346 0.531 1.00 0.00 O ATOM 105 CB TYR A 8 -4.193 7.038 0.550 1.00 0.00 C ATOM 106 CG TYR A 8 -3.295 7.898 1.407 1.00 0.00 C ATOM 107 CD1 TYR A 8 -2.692 9.032 0.881 1.00 0.00 C ATOM 108 CD2 TYR A 8 -3.042 7.575 2.734 1.00 0.00 C ATOM 109 CE1 TYR A 8 -1.861 9.821 1.651 1.00 0.00 C ATOM 110 CE2 TYR A 8 -2.213 8.359 3.511 1.00 0.00 C ATOM 111 CZ TYR A 8 -1.625 9.481 2.965 1.00 0.00 C ATOM 112 OH TYR A 8 -0.796 10.266 3.735 1.00 0.00 O ATOM 0 H TYR A 8 -5.305 5.515 -1.076 1.00 0.00 H new ATOM 0 HA TYR A 8 -2.766 6.768 -1.018 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -4.863 7.680 -0.022 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -4.818 6.420 1.195 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -2.876 9.302 -0.148 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -3.501 6.697 3.164 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -1.399 10.700 1.226 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -2.026 8.095 4.541 1.00 0.00 H new ATOM 0 HH TYR A 8 0.091 9.852 3.788 1.00 0.00 H new ATOM 122 N CYS A 9 -3.190 4.062 0.837 1.00 0.00 N ATOM 123 CA CYS A 9 -2.469 2.988 1.525 1.00 0.00 C ATOM 124 C CYS A 9 -1.323 2.481 0.661 1.00 0.00 C ATOM 125 O CYS A 9 -0.167 2.447 1.093 1.00 0.00 O ATOM 126 CB CYS A 9 -3.403 1.810 1.864 1.00 0.00 C ATOM 127 SG CYS A 9 -2.508 0.284 2.311 1.00 0.00 S ATOM 0 H CYS A 9 -4.195 3.908 0.755 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.077 3.402 2.454 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.053 2.097 2.691 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -4.047 1.608 1.008 1.00 0.00 H new ATOM 132 N TYR A 10 -1.658 2.115 -0.566 1.00 0.00 N ATOM 133 CA TYR A 10 -0.689 1.571 -1.503 1.00 0.00 C ATOM 134 C TYR A 10 0.364 2.609 -1.877 1.00 0.00 C ATOM 135 O TYR A 10 1.529 2.269 -2.079 1.00 0.00 O ATOM 136 CB TYR A 10 -1.401 1.039 -2.750 1.00 0.00 C ATOM 137 CG TYR A 10 -2.122 -0.264 -2.503 1.00 0.00 C ATOM 138 CD1 TYR A 10 -1.429 -1.459 -2.562 1.00 0.00 C ATOM 139 CD2 TYR A 10 -3.483 -0.306 -2.210 1.00 0.00 C ATOM 140 CE1 TYR A 10 -2.062 -2.659 -2.339 1.00 0.00 C ATOM 141 CE2 TYR A 10 -4.124 -1.505 -1.984 1.00 0.00 C ATOM 142 CZ TYR A 10 -3.410 -2.681 -2.051 1.00 0.00 C ATOM 143 OH TYR A 10 -4.045 -3.882 -1.825 1.00 0.00 O ATOM 0 H TYR A 10 -2.605 2.186 -0.939 1.00 0.00 H new ATOM 0 HA TYR A 10 -0.173 0.743 -1.017 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -2.116 1.784 -3.100 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -0.671 0.899 -3.547 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -0.373 -1.450 -2.787 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -4.045 0.615 -2.159 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -1.504 -3.582 -2.389 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -5.179 -1.522 -1.756 1.00 0.00 H new ATOM 0 HH TYR A 10 -3.653 -4.572 -2.400 1.00 0.00 H new ATOM 153 N GLU A 11 -0.049 3.872 -1.953 1.00 0.00 N ATOM 154 CA GLU A 11 0.870 4.966 -2.241 1.00 0.00 C ATOM 155 C GLU A 11 1.961 5.033 -1.179 1.00 0.00 C ATOM 156 O GLU A 11 3.149 5.060 -1.494 1.00 0.00 O ATOM 157 CB GLU A 11 0.127 6.302 -2.275 1.00 0.00 C ATOM 158 CG GLU A 11 0.980 7.459 -2.768 1.00 0.00 C ATOM 159 CD GLU A 11 1.376 7.308 -4.220 1.00 0.00 C ATOM 160 OE1 GLU A 11 2.413 6.672 -4.502 1.00 0.00 O ATOM 161 OE2 GLU A 11 0.649 7.824 -5.090 1.00 0.00 O ATOM 0 H GLU A 11 -1.018 4.162 -1.818 1.00 0.00 H new ATOM 0 HA GLU A 11 1.318 4.779 -3.217 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -0.747 6.206 -2.919 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -0.238 6.531 -1.274 1.00 0.00 H new ATOM 0 HG2 GLU A 11 0.431 8.392 -2.639 1.00 0.00 H new ATOM 0 HG3 GLU A 11 1.878 7.531 -2.155 1.00 0.00 H new ATOM 168 N GLN A 12 1.549 5.036 0.086 1.00 0.00 N ATOM 169 CA GLN A 12 2.490 5.175 1.193 1.00 0.00 C ATOM 170 C GLN A 12 3.488 4.024 1.196 1.00 0.00 C ATOM 171 O GLN A 12 4.620 4.177 1.651 1.00 0.00 O ATOM 172 CB GLN A 12 1.767 5.248 2.542 1.00 0.00 C ATOM 173 CG GLN A 12 0.748 6.359 2.625 1.00 0.00 C ATOM 174 CD GLN A 12 1.358 7.733 2.469 1.00 0.00 C ATOM 175 OE1 GLN A 12 1.742 8.371 3.448 1.00 0.00 O ATOM 176 NE2 GLN A 12 1.447 8.199 1.238 1.00 0.00 N ATOM 0 H GLN A 12 0.573 4.944 0.369 1.00 0.00 H new ATOM 0 HA GLN A 12 3.028 6.112 1.048 1.00 0.00 H new ATOM 0 HB2 GLN A 12 1.270 4.296 2.730 1.00 0.00 H new ATOM 0 HB3 GLN A 12 2.505 5.384 3.333 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -0.005 6.212 1.851 1.00 0.00 H new ATOM 0 HG3 GLN A 12 0.234 6.302 3.585 1.00 0.00 H new ATOM 0 HE21 GLN A 12 1.116 7.636 0.454 1.00 0.00 H new ATOM 0 HE22 GLN A 12 1.847 9.122 1.070 1.00 0.00 H new ATOM 185 N CYS A 13 3.073 2.882 0.663 1.00 0.00 N ATOM 186 CA CYS A 13 3.945 1.723 0.596 1.00 0.00 C ATOM 187 C CYS A 13 5.180 2.011 -0.259 1.00 0.00 C ATOM 188 O CYS A 13 6.310 1.817 0.189 1.00 0.00 O ATOM 189 CB CYS A 13 3.195 0.494 0.064 1.00 0.00 C ATOM 190 SG CYS A 13 2.043 -0.252 1.261 1.00 0.00 S ATOM 0 H CYS A 13 2.142 2.736 0.273 1.00 0.00 H new ATOM 0 HA CYS A 13 4.278 1.504 1.611 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.639 0.780 -0.829 1.00 0.00 H new ATOM 0 HB3 CYS A 13 3.923 -0.258 -0.241 1.00 0.00 H new ATOM 195 N ASN A 14 4.976 2.502 -1.476 1.00 0.00 N ATOM 196 CA ASN A 14 6.096 2.807 -2.355 1.00 0.00 C ATOM 197 C ASN A 14 6.788 4.092 -1.925 1.00 0.00 C ATOM 198 O ASN A 14 7.983 4.266 -2.161 1.00 0.00 O ATOM 199 CB ASN A 14 5.645 2.891 -3.819 1.00 0.00 C ATOM 200 CG ASN A 14 4.416 3.769 -4.017 1.00 0.00 C ATOM 201 OD1 ASN A 14 3.295 3.265 -4.031 1.00 0.00 O ATOM 202 ND2 ASN A 14 4.596 5.079 -4.159 1.00 0.00 N ATOM 0 H ASN A 14 4.056 2.695 -1.872 1.00 0.00 H new ATOM 0 HA ASN A 14 6.815 1.992 -2.275 1.00 0.00 H new ATOM 0 HB2 ASN A 14 6.464 3.281 -4.423 1.00 0.00 H new ATOM 0 HB3 ASN A 14 5.429 1.887 -4.185 1.00 0.00 H new ATOM 0 HD21 ASN A 14 3.792 5.694 -4.284 1.00 0.00 H new ATOM 0 HD22 ASN A 14 5.538 5.469 -4.143 1.00 0.00 H new ATOM 209 N VAL A 15 6.038 4.989 -1.298 1.00 0.00 N ATOM 210 CA VAL A 15 6.610 6.215 -0.761 1.00 0.00 C ATOM 211 C VAL A 15 7.653 5.900 0.310 1.00 0.00 C ATOM 212 O VAL A 15 8.726 6.499 0.331 1.00 0.00 O ATOM 213 CB VAL A 15 5.527 7.156 -0.177 1.00 0.00 C ATOM 214 CG1 VAL A 15 6.160 8.297 0.615 1.00 0.00 C ATOM 215 CG2 VAL A 15 4.648 7.721 -1.287 1.00 0.00 C ATOM 0 H VAL A 15 5.034 4.890 -1.149 1.00 0.00 H new ATOM 0 HA VAL A 15 7.090 6.732 -1.592 1.00 0.00 H new ATOM 0 HB VAL A 15 4.907 6.567 0.499 1.00 0.00 H new ATOM 0 HG11 VAL A 15 5.377 8.942 1.013 1.00 0.00 H new ATOM 0 HG12 VAL A 15 6.746 7.887 1.438 1.00 0.00 H new ATOM 0 HG13 VAL A 15 6.810 8.878 -0.040 1.00 0.00 H new ATOM 0 HG21 VAL A 15 3.894 8.379 -0.855 1.00 0.00 H new ATOM 0 HG22 VAL A 15 5.264 8.285 -1.987 1.00 0.00 H new ATOM 0 HG23 VAL A 15 4.156 6.903 -1.814 1.00 0.00 H new ATOM 225 N ASN A 16 7.354 4.949 1.191 1.00 0.00 N ATOM 226 CA ASN A 16 8.305 4.613 2.244 1.00 0.00 C ATOM 227 C ASN A 16 9.315 3.583 1.747 1.00 0.00 C ATOM 228 O ASN A 16 10.433 3.940 1.374 1.00 0.00 O ATOM 229 CB ASN A 16 7.581 4.060 3.482 1.00 0.00 C ATOM 230 CG ASN A 16 6.505 4.984 4.021 1.00 0.00 C ATOM 231 OD1 ASN A 16 6.676 6.277 3.832 1.00 0.00 O flip ATOM 232 ND2 ASN A 16 5.519 4.529 4.606 1.00 0.00 N flip ATOM 0 H ASN A 16 6.487 4.412 1.199 1.00 0.00 H new ATOM 0 HA ASN A 16 8.830 5.528 2.520 1.00 0.00 H new ATOM 0 HB2 ASN A 16 7.131 3.100 3.230 1.00 0.00 H new ATOM 0 HB3 ASN A 16 8.313 3.872 4.267 1.00 0.00 H new ATOM 0 HD21 ASN A 16 5.421 3.522 4.733 1.00 0.00 H new ATOM 0 HD22 ASN A 16 4.801 5.160 4.962 1.00 0.00 H new ATOM 239 N LYS A 17 8.891 2.318 1.699 1.00 0.00 N ATOM 240 CA LYS A 17 9.687 1.231 1.133 1.00 0.00 C ATOM 241 C LYS A 17 8.986 -0.110 1.381 1.00 0.00 C ATOM 242 O LYS A 17 9.249 -0.769 2.389 1.00 0.00 O ATOM 243 CB LYS A 17 11.110 1.201 1.734 1.00 0.00 C ATOM 244 CG LYS A 17 11.949 -0.021 1.344 1.00 0.00 C ATOM 245 CD LYS A 17 12.386 -0.003 -0.127 1.00 0.00 C ATOM 246 CE LYS A 17 13.207 -1.237 -0.466 1.00 0.00 C ATOM 247 NZ LYS A 17 13.479 -1.345 -1.923 1.00 0.00 N ATOM 0 H LYS A 17 7.982 2.020 2.053 1.00 0.00 H new ATOM 0 HA LYS A 17 9.779 1.403 0.061 1.00 0.00 H new ATOM 0 HB2 LYS A 17 11.639 2.101 1.423 1.00 0.00 H new ATOM 0 HB3 LYS A 17 11.031 1.238 2.821 1.00 0.00 H new ATOM 0 HG2 LYS A 17 12.833 -0.066 1.980 1.00 0.00 H new ATOM 0 HG3 LYS A 17 11.373 -0.926 1.535 1.00 0.00 H new ATOM 0 HD2 LYS A 17 11.507 0.042 -0.771 1.00 0.00 H new ATOM 0 HD3 LYS A 17 12.972 0.894 -0.325 1.00 0.00 H new ATOM 0 HE2 LYS A 17 14.151 -1.204 0.077 1.00 0.00 H new ATOM 0 HE3 LYS A 17 12.677 -2.128 -0.130 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 14.041 -2.200 -2.109 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 12.579 -1.403 -2.441 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 14.008 -0.508 -2.240 1.00 0.00 H new ATOM 261 N VAL A 18 8.082 -0.518 0.499 1.00 0.00 N ATOM 262 CA VAL A 18 7.458 -1.835 0.622 1.00 0.00 C ATOM 263 C VAL A 18 6.982 -2.319 -0.747 1.00 0.00 C ATOM 264 O VAL A 18 6.359 -1.564 -1.499 1.00 0.00 O ATOM 265 CB VAL A 18 6.282 -1.874 1.667 1.00 0.00 C ATOM 266 CG1 VAL A 18 5.981 -0.498 2.239 1.00 0.00 C ATOM 267 CG2 VAL A 18 5.021 -2.486 1.066 1.00 0.00 C ATOM 0 H VAL A 18 7.766 0.033 -0.299 1.00 0.00 H new ATOM 0 HA VAL A 18 8.223 -2.511 1.004 1.00 0.00 H new ATOM 0 HB VAL A 18 6.616 -2.510 2.487 1.00 0.00 H new ATOM 0 HG11 VAL A 18 5.163 -0.573 2.955 1.00 0.00 H new ATOM 0 HG12 VAL A 18 6.868 -0.110 2.740 1.00 0.00 H new ATOM 0 HG13 VAL A 18 5.696 0.177 1.432 1.00 0.00 H new ATOM 0 HG21 VAL A 18 4.229 -2.497 1.815 1.00 0.00 H new ATOM 0 HG22 VAL A 18 4.701 -1.893 0.209 1.00 0.00 H new ATOM 0 HG23 VAL A 18 5.230 -3.506 0.744 1.00 0.00 H new ATOM 277 N PRO A 19 7.311 -3.576 -1.098 1.00 0.00 N ATOM 278 CA PRO A 19 6.879 -4.194 -2.354 1.00 0.00 C ATOM 279 C PRO A 19 5.359 -4.303 -2.441 1.00 0.00 C ATOM 280 O PRO A 19 4.683 -4.431 -1.415 1.00 0.00 O ATOM 281 CB PRO A 19 7.495 -5.599 -2.314 1.00 0.00 C ATOM 282 CG PRO A 19 8.552 -5.552 -1.268 1.00 0.00 C ATOM 283 CD PRO A 19 8.136 -4.487 -0.291 1.00 0.00 C ATOM 0 HA PRO A 19 7.191 -3.605 -3.216 1.00 0.00 H new ATOM 0 HB2 PRO A 19 6.741 -6.349 -2.074 1.00 0.00 H new ATOM 0 HB3 PRO A 19 7.916 -5.869 -3.283 1.00 0.00 H new ATOM 0 HG2 PRO A 19 8.650 -6.517 -0.772 1.00 0.00 H new ATOM 0 HG3 PRO A 19 9.522 -5.319 -1.707 1.00 0.00 H new ATOM 0 HD2 PRO A 19 7.572 -4.906 0.542 1.00 0.00 H new ATOM 0 HD3 PRO A 19 8.999 -3.975 0.134 1.00 0.00 H new ATOM 291 N PHE A 20 4.822 -4.265 -3.657 1.00 0.00 N ATOM 292 CA PHE A 20 3.377 -4.347 -3.853 1.00 0.00 C ATOM 293 C PHE A 20 2.812 -5.628 -3.243 1.00 0.00 C ATOM 294 O PHE A 20 1.758 -5.605 -2.618 1.00 0.00 O ATOM 295 CB PHE A 20 3.009 -4.276 -5.339 1.00 0.00 C ATOM 296 CG PHE A 20 1.525 -4.280 -5.577 1.00 0.00 C ATOM 297 CD1 PHE A 20 0.857 -5.457 -5.882 1.00 0.00 C ATOM 298 CD2 PHE A 20 0.795 -3.108 -5.482 1.00 0.00 C ATOM 299 CE1 PHE A 20 -0.509 -5.462 -6.088 1.00 0.00 C ATOM 300 CE2 PHE A 20 -0.571 -3.106 -5.689 1.00 0.00 C ATOM 301 CZ PHE A 20 -1.224 -4.284 -5.992 1.00 0.00 C ATOM 0 H PHE A 20 5.362 -4.178 -4.518 1.00 0.00 H new ATOM 0 HA PHE A 20 2.935 -3.490 -3.345 1.00 0.00 H new ATOM 0 HB2 PHE A 20 3.438 -3.372 -5.771 1.00 0.00 H new ATOM 0 HB3 PHE A 20 3.457 -5.122 -5.860 1.00 0.00 H new ATOM 0 HD1 PHE A 20 1.412 -6.381 -5.959 1.00 0.00 H new ATOM 0 HD2 PHE A 20 1.299 -2.183 -5.243 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -1.017 -6.385 -6.324 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.128 -2.184 -5.614 1.00 0.00 H new ATOM 0 HZ PHE A 20 -2.292 -4.285 -6.154 1.00 0.00 H new ATOM 311 N ASP A 21 3.527 -6.737 -3.415 1.00 0.00 N ATOM 312 CA ASP A 21 3.083 -8.028 -2.891 1.00 0.00 C ATOM 313 C ASP A 21 2.903 -7.981 -1.375 1.00 0.00 C ATOM 314 O ASP A 21 1.971 -8.577 -0.832 1.00 0.00 O ATOM 315 CB ASP A 21 4.074 -9.140 -3.265 1.00 0.00 C ATOM 316 CG ASP A 21 5.479 -8.889 -2.746 1.00 0.00 C ATOM 317 OD1 ASP A 21 6.292 -8.298 -3.485 1.00 0.00 O ATOM 318 OD2 ASP A 21 5.781 -9.292 -1.599 1.00 0.00 O ATOM 0 H ASP A 21 4.417 -6.769 -3.913 1.00 0.00 H new ATOM 0 HA ASP A 21 2.117 -8.248 -3.345 1.00 0.00 H new ATOM 0 HB2 ASP A 21 3.712 -10.089 -2.869 1.00 0.00 H new ATOM 0 HB3 ASP A 21 4.107 -9.239 -4.350 1.00 0.00 H new ATOM 323 N GLN A 22 3.795 -7.274 -0.698 1.00 0.00 N ATOM 324 CA GLN A 22 3.692 -7.098 0.740 1.00 0.00 C ATOM 325 C GLN A 22 2.592 -6.095 1.079 1.00 0.00 C ATOM 326 O GLN A 22 1.820 -6.305 2.014 1.00 0.00 O ATOM 327 CB GLN A 22 5.031 -6.634 1.323 1.00 0.00 C ATOM 328 CG GLN A 22 4.982 -6.397 2.822 1.00 0.00 C ATOM 329 CD GLN A 22 6.230 -5.722 3.351 1.00 0.00 C ATOM 330 OE1 GLN A 22 6.876 -4.940 2.654 1.00 0.00 O ATOM 331 NE2 GLN A 22 6.583 -6.027 4.588 1.00 0.00 N ATOM 0 H GLN A 22 4.599 -6.813 -1.123 1.00 0.00 H new ATOM 0 HA GLN A 22 3.435 -8.060 1.184 1.00 0.00 H new ATOM 0 HB2 GLN A 22 5.793 -7.382 1.105 1.00 0.00 H new ATOM 0 HB3 GLN A 22 5.336 -5.713 0.826 1.00 0.00 H new ATOM 0 HG2 GLN A 22 4.114 -5.783 3.060 1.00 0.00 H new ATOM 0 HG3 GLN A 22 4.847 -7.351 3.332 1.00 0.00 H new ATOM 0 HE21 GLN A 22 6.020 -6.680 5.133 1.00 0.00 H new ATOM 0 HE22 GLN A 22 7.418 -5.609 4.998 1.00 0.00 H new ATOM 340 N CYS A 23 2.509 -5.014 0.308 1.00 0.00 N ATOM 341 CA CYS A 23 1.483 -3.993 0.540 1.00 0.00 C ATOM 342 C CYS A 23 0.099 -4.598 0.350 1.00 0.00 C ATOM 343 O CYS A 23 -0.847 -4.267 1.070 1.00 0.00 O ATOM 344 CB CYS A 23 1.657 -2.789 -0.399 1.00 0.00 C ATOM 345 SG CYS A 23 0.733 -1.299 0.112 1.00 0.00 S ATOM 0 H CYS A 23 3.132 -4.820 -0.476 1.00 0.00 H new ATOM 0 HA CYS A 23 1.593 -3.637 1.564 1.00 0.00 H new ATOM 0 HB2 CYS A 23 2.717 -2.542 -0.461 1.00 0.00 H new ATOM 0 HB3 CYS A 23 1.337 -3.075 -1.401 1.00 0.00 H new ATOM 350 N TYR A 24 -0.001 -5.503 -0.617 1.00 0.00 N ATOM 351 CA TYR A 24 -1.241 -6.203 -0.894 1.00 0.00 C ATOM 352 C TYR A 24 -1.683 -6.994 0.326 1.00 0.00 C ATOM 353 O TYR A 24 -2.865 -7.115 0.591 1.00 0.00 O ATOM 354 CB TYR A 24 -1.074 -7.143 -2.096 1.00 0.00 C ATOM 355 CG TYR A 24 -2.382 -7.579 -2.705 1.00 0.00 C ATOM 356 CD1 TYR A 24 -3.012 -8.747 -2.298 1.00 0.00 C ATOM 357 CD2 TYR A 24 -2.982 -6.822 -3.700 1.00 0.00 C ATOM 358 CE1 TYR A 24 -4.204 -9.147 -2.867 1.00 0.00 C ATOM 359 CE2 TYR A 24 -4.174 -7.211 -4.271 1.00 0.00 C ATOM 360 CZ TYR A 24 -4.782 -8.374 -3.854 1.00 0.00 C ATOM 361 OH TYR A 24 -5.969 -8.769 -4.427 1.00 0.00 O ATOM 0 H TYR A 24 0.773 -5.768 -1.226 1.00 0.00 H new ATOM 0 HA TYR A 24 -2.006 -5.464 -1.133 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -0.476 -6.643 -2.858 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -0.516 -8.025 -1.782 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -2.563 -9.352 -1.524 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -2.506 -5.911 -4.033 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -4.682 -10.059 -2.542 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -4.629 -6.607 -5.042 1.00 0.00 H new ATOM 0 HH TYR A 24 -6.240 -8.113 -5.103 1.00 0.00 H new ATOM 371 N GLN A 25 -0.731 -7.495 1.096 1.00 0.00 N ATOM 372 CA GLN A 25 -1.063 -8.326 2.247 1.00 0.00 C ATOM 373 C GLN A 25 -1.568 -7.470 3.405 1.00 0.00 C ATOM 374 O GLN A 25 -2.214 -7.972 4.322 1.00 0.00 O ATOM 375 CB GLN A 25 0.144 -9.166 2.688 1.00 0.00 C ATOM 376 CG GLN A 25 0.426 -10.371 1.783 1.00 0.00 C ATOM 377 CD GLN A 25 -0.726 -11.358 1.755 1.00 0.00 C ATOM 378 OE1 GLN A 25 -0.799 -12.272 2.575 1.00 0.00 O ATOM 379 NE2 GLN A 25 -1.626 -11.195 0.799 1.00 0.00 N ATOM 0 H GLN A 25 0.267 -7.345 0.950 1.00 0.00 H new ATOM 0 HA GLN A 25 -1.860 -9.007 1.948 1.00 0.00 H new ATOM 0 HB2 GLN A 25 1.028 -8.529 2.714 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -0.024 -9.519 3.705 1.00 0.00 H new ATOM 0 HG2 GLN A 25 0.626 -10.022 0.770 1.00 0.00 H new ATOM 0 HG3 GLN A 25 1.327 -10.878 2.129 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -1.533 -10.425 0.137 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -2.413 -11.839 0.724 1.00 0.00 H new ATOM 388 N MET A 26 -1.283 -6.176 3.353 1.00 0.00 N ATOM 389 CA MET A 26 -1.712 -5.266 4.404 1.00 0.00 C ATOM 390 C MET A 26 -3.092 -4.667 4.111 1.00 0.00 C ATOM 391 O MET A 26 -3.947 -4.603 4.994 1.00 0.00 O ATOM 392 CB MET A 26 -0.675 -4.152 4.581 1.00 0.00 C ATOM 393 CG MET A 26 -1.112 -3.027 5.514 1.00 0.00 C ATOM 394 SD MET A 26 0.125 -1.718 5.657 1.00 0.00 S ATOM 395 CE MET A 26 0.275 -1.175 3.955 1.00 0.00 C ATOM 0 H MET A 26 -0.759 -5.735 2.597 1.00 0.00 H new ATOM 0 HA MET A 26 -1.795 -5.837 5.329 1.00 0.00 H new ATOM 0 HB2 MET A 26 0.247 -4.588 4.965 1.00 0.00 H new ATOM 0 HB3 MET A 26 -0.444 -3.728 3.604 1.00 0.00 H new ATOM 0 HG2 MET A 26 -2.046 -2.600 5.149 1.00 0.00 H new ATOM 0 HG3 MET A 26 -1.315 -3.439 6.503 1.00 0.00 H new ATOM 0 HE1 MET A 26 0.380 -0.090 3.927 1.00 0.00 H new ATOM 0 HE2 MET A 26 1.152 -1.636 3.502 1.00 0.00 H new ATOM 0 HE3 MET A 26 -0.616 -1.468 3.400 1.00 0.00 H new ATOM 405 N CYS A 27 -3.315 -4.226 2.877 1.00 0.00 N ATOM 406 CA CYS A 27 -4.562 -3.537 2.549 1.00 0.00 C ATOM 407 C CYS A 27 -5.529 -4.374 1.706 1.00 0.00 C ATOM 408 O CYS A 27 -6.558 -3.865 1.260 1.00 0.00 O ATOM 409 CB CYS A 27 -4.294 -2.167 1.910 1.00 0.00 C ATOM 410 SG CYS A 27 -3.925 -0.886 3.157 1.00 0.00 S ATOM 0 H CYS A 27 -2.663 -4.330 2.099 1.00 0.00 H new ATOM 0 HA CYS A 27 -5.070 -3.376 3.500 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -3.457 -2.249 1.217 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -5.163 -1.864 1.326 1.00 0.00 H new ATOM 415 N SER A 28 -5.214 -5.645 1.472 1.00 0.00 N ATOM 416 CA SER A 28 -6.202 -6.553 0.888 1.00 0.00 C ATOM 417 C SER A 28 -7.457 -6.679 1.773 1.00 0.00 C ATOM 418 O SER A 28 -8.571 -6.644 1.249 1.00 0.00 O ATOM 419 CB SER A 28 -5.604 -7.933 0.579 1.00 0.00 C ATOM 420 OG SER A 28 -4.813 -8.419 1.649 1.00 0.00 O ATOM 0 H SER A 28 -4.306 -6.064 1.671 1.00 0.00 H new ATOM 0 HA SER A 28 -6.509 -6.111 -0.060 1.00 0.00 H new ATOM 0 HB2 SER A 28 -6.408 -8.639 0.373 1.00 0.00 H new ATOM 0 HB3 SER A 28 -4.995 -7.871 -0.323 1.00 0.00 H new ATOM 0 HG SER A 28 -3.865 -8.276 1.446 1.00 0.00 H new ATOM 426 N PRO A 29 -7.327 -6.817 3.123 1.00 0.00 N ATOM 427 CA PRO A 29 -8.495 -6.809 4.023 1.00 0.00 C ATOM 428 C PRO A 29 -9.277 -5.495 3.956 1.00 0.00 C ATOM 429 O PRO A 29 -10.381 -5.387 4.488 1.00 0.00 O ATOM 430 CB PRO A 29 -7.886 -6.991 5.418 1.00 0.00 C ATOM 431 CG PRO A 29 -6.576 -7.655 5.167 1.00 0.00 C ATOM 432 CD PRO A 29 -6.077 -7.063 3.877 1.00 0.00 C ATOM 0 HA PRO A 29 -9.212 -7.585 3.753 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -7.756 -6.034 5.923 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -8.526 -7.602 6.054 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -5.877 -7.469 5.982 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -6.691 -8.736 5.086 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -5.518 -6.142 4.044 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -5.414 -7.747 3.348 1.00 0.00 H new ATOM 440 N LEU A 30 -8.690 -4.500 3.306 1.00 0.00 N ATOM 441 CA LEU A 30 -9.325 -3.204 3.140 1.00 0.00 C ATOM 442 C LEU A 30 -10.136 -3.209 1.846 1.00 0.00 C ATOM 443 O LEU A 30 -11.365 -3.212 1.870 1.00 0.00 O ATOM 444 CB LEU A 30 -8.254 -2.095 3.099 1.00 0.00 C ATOM 445 CG LEU A 30 -8.706 -0.668 3.473 1.00 0.00 C ATOM 446 CD1 LEU A 30 -7.571 0.316 3.211 1.00 0.00 C ATOM 447 CD2 LEU A 30 -9.952 -0.239 2.704 1.00 0.00 C ATOM 0 H LEU A 30 -7.765 -4.569 2.882 1.00 0.00 H new ATOM 0 HA LEU A 30 -9.990 -3.009 3.981 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -7.445 -2.381 3.771 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -7.836 -2.065 2.093 1.00 0.00 H new ATOM 0 HG LEU A 30 -8.961 -0.670 4.533 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -7.894 1.323 3.476 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -6.705 0.042 3.814 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -7.301 0.288 2.155 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -10.232 0.772 3.000 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -9.744 -0.259 1.634 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -10.771 -0.923 2.927 1.00 0.00 H new ATOM 459 N GLU A 31 -9.435 -3.222 0.718 1.00 0.00 N ATOM 460 CA GLU A 31 -10.094 -3.128 -0.580 1.00 0.00 C ATOM 461 C GLU A 31 -10.619 -4.498 -1.014 1.00 0.00 C ATOM 462 O GLU A 31 -11.823 -4.758 -0.959 1.00 0.00 O ATOM 463 CB GLU A 31 -9.131 -2.556 -1.635 1.00 0.00 C ATOM 464 CG GLU A 31 -9.813 -1.793 -2.777 1.00 0.00 C ATOM 465 CD GLU A 31 -10.633 -2.677 -3.695 1.00 0.00 C ATOM 466 OE1 GLU A 31 -11.868 -2.748 -3.517 1.00 0.00 O ATOM 467 OE2 GLU A 31 -10.041 -3.287 -4.611 1.00 0.00 O ATOM 0 H GLU A 31 -8.419 -3.296 0.675 1.00 0.00 H new ATOM 0 HA GLU A 31 -10.942 -2.449 -0.488 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -8.426 -1.888 -1.140 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -8.550 -3.375 -2.059 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -10.460 -1.025 -2.354 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -9.052 -1.280 -3.365 1.00 0.00 H new