USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=6 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 -130:sc= 0.891 USER MOD Set 1.2: A 28 SER OG : rot -21:sc= 1.2 USER MOD Single : A 4 GLN : amide:sc= -0.175 K(o=-0.18,f=-0.88) USER MOD Single : A 5 GLN : amide:sc= -0.893 K(o=-0.89,f=0) USER MOD Single : A 7 LYS NZ :NH3+ 172:sc=-0.00975 (180deg=-0.112) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -2.26! K(o=-2.3!,f=-0.0082) USER MOD Single : A 14 ASN : amide:sc= -2.07! K(o=-2.1!,f=0) USER MOD Single : A 16 ASN : amide:sc= -1.06 K(o=-1.1,f=-0.24) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= -0.0035 K(o=-0.0035,f=-0.73) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= 0 K(o=0,f=-0.82) USER MOD Single : A 26 MET CE :methyl 136:sc= -0.979 (180deg=-2.34) USER MOD ----------------------------------------------------------------- ATOM 35 N GLN A 4 -10.505 5.952 -1.283 1.00 0.00 N ATOM 36 CA GLN A 4 -9.527 7.009 -1.024 1.00 0.00 C ATOM 37 C GLN A 4 -8.389 6.503 -0.148 1.00 0.00 C ATOM 38 O GLN A 4 -7.211 6.719 -0.453 1.00 0.00 O ATOM 39 CB GLN A 4 -10.184 8.232 -0.371 1.00 0.00 C ATOM 40 CG GLN A 4 -11.148 8.987 -1.287 1.00 0.00 C ATOM 41 CD GLN A 4 -10.470 9.498 -2.546 1.00 0.00 C ATOM 42 OE1 GLN A 4 -9.272 9.783 -2.549 1.00 0.00 O ATOM 43 NE2 GLN A 4 -11.229 9.633 -3.624 1.00 0.00 N ATOM 0 HA GLN A 4 -9.118 7.310 -1.988 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -10.724 7.909 0.519 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -9.403 8.917 -0.040 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -11.973 8.330 -1.563 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -11.579 9.828 -0.743 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -12.218 9.387 -3.585 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -10.824 9.983 -4.492 1.00 0.00 H new ATOM 52 N GLN A 5 -8.738 5.821 0.930 1.00 0.00 N ATOM 53 CA GLN A 5 -7.734 5.301 1.850 1.00 0.00 C ATOM 54 C GLN A 5 -6.957 4.157 1.215 1.00 0.00 C ATOM 55 O GLN A 5 -5.757 4.003 1.450 1.00 0.00 O ATOM 56 CB GLN A 5 -8.362 4.842 3.165 1.00 0.00 C ATOM 57 CG GLN A 5 -8.901 5.981 4.027 1.00 0.00 C ATOM 58 CD GLN A 5 -9.452 5.501 5.355 1.00 0.00 C ATOM 59 OE1 GLN A 5 -9.406 6.221 6.354 1.00 0.00 O ATOM 60 NE2 GLN A 5 -9.989 4.292 5.380 1.00 0.00 N ATOM 0 H GLN A 5 -9.702 5.614 1.191 1.00 0.00 H new ATOM 0 HA GLN A 5 -7.044 6.116 2.070 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -9.175 4.150 2.945 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -7.618 4.288 3.737 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -8.104 6.702 4.209 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -9.686 6.504 3.481 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -10.009 3.725 4.532 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -10.383 3.927 6.247 1.00 0.00 H new ATOM 69 N ALA A 6 -7.638 3.363 0.401 1.00 0.00 N ATOM 70 CA ALA A 6 -6.985 2.287 -0.334 1.00 0.00 C ATOM 71 C ALA A 6 -5.958 2.858 -1.296 1.00 0.00 C ATOM 72 O ALA A 6 -4.841 2.352 -1.395 1.00 0.00 O ATOM 73 CB ALA A 6 -8.001 1.443 -1.087 1.00 0.00 C ATOM 0 H ALA A 6 -8.641 3.443 0.232 1.00 0.00 H new ATOM 0 HA ALA A 6 -6.478 1.643 0.385 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -7.486 0.648 -1.626 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -8.705 1.004 -0.380 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -8.542 2.071 -1.796 1.00 0.00 H new ATOM 79 N LYS A 7 -6.333 3.935 -1.979 1.00 0.00 N ATOM 80 CA LYS A 7 -5.438 4.585 -2.924 1.00 0.00 C ATOM 81 C LYS A 7 -4.226 5.150 -2.191 1.00 0.00 C ATOM 82 O LYS A 7 -3.109 5.097 -2.695 1.00 0.00 O ATOM 83 CB LYS A 7 -6.173 5.695 -3.688 1.00 0.00 C ATOM 84 CG LYS A 7 -5.344 6.344 -4.790 1.00 0.00 C ATOM 85 CD LYS A 7 -4.905 5.324 -5.842 1.00 0.00 C ATOM 86 CE LYS A 7 -4.164 5.987 -7.002 1.00 0.00 C ATOM 87 NZ LYS A 7 -2.956 6.730 -6.549 1.00 0.00 N ATOM 0 H LYS A 7 -7.250 4.374 -1.894 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.096 3.845 -3.647 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -7.080 5.280 -4.127 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -6.484 6.464 -2.981 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -5.926 7.132 -5.268 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -4.465 6.818 -4.353 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -4.260 4.578 -5.378 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -5.779 4.796 -6.223 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.870 5.226 -7.725 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -4.838 6.672 -7.517 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -2.413 7.047 -7.377 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -3.247 7.556 -5.988 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -2.363 6.106 -5.965 1.00 0.00 H new ATOM 101 N TYR A 8 -4.452 5.667 -0.987 1.00 0.00 N ATOM 102 CA TYR A 8 -3.367 6.179 -0.160 1.00 0.00 C ATOM 103 C TYR A 8 -2.457 5.036 0.273 1.00 0.00 C ATOM 104 O TYR A 8 -1.234 5.179 0.311 1.00 0.00 O ATOM 105 CB TYR A 8 -3.919 6.899 1.075 1.00 0.00 C ATOM 106 CG TYR A 8 -2.858 7.594 1.899 1.00 0.00 C ATOM 107 CD1 TYR A 8 -2.462 8.889 1.601 1.00 0.00 C ATOM 108 CD2 TYR A 8 -2.253 6.952 2.974 1.00 0.00 C ATOM 109 CE1 TYR A 8 -1.491 9.526 2.348 1.00 0.00 C ATOM 110 CE2 TYR A 8 -1.282 7.582 3.726 1.00 0.00 C ATOM 111 CZ TYR A 8 -0.904 8.870 3.409 1.00 0.00 C ATOM 112 OH TYR A 8 0.067 9.500 4.154 1.00 0.00 O ATOM 0 H TYR A 8 -5.377 5.742 -0.563 1.00 0.00 H new ATOM 0 HA TYR A 8 -2.793 6.893 -0.751 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -4.658 7.634 0.756 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -4.439 6.176 1.704 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -2.920 9.407 0.772 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -2.548 5.944 3.225 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -1.192 10.534 2.102 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -0.821 7.070 4.557 1.00 0.00 H new ATOM 0 HH TYR A 8 0.376 8.899 4.864 1.00 0.00 H new ATOM 122 N CYS A 9 -3.067 3.900 0.590 1.00 0.00 N ATOM 123 CA CYS A 9 -2.324 2.732 1.039 1.00 0.00 C ATOM 124 C CYS A 9 -1.414 2.221 -0.072 1.00 0.00 C ATOM 125 O CYS A 9 -0.208 2.108 0.122 1.00 0.00 O ATOM 126 CB CYS A 9 -3.280 1.626 1.511 1.00 0.00 C ATOM 127 SG CYS A 9 -2.463 0.259 2.404 1.00 0.00 S ATOM 0 H CYS A 9 -4.077 3.764 0.544 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.703 3.025 1.885 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.036 2.068 2.160 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.802 1.219 0.645 1.00 0.00 H new ATOM 132 N TYR A 10 -1.984 1.955 -1.246 1.00 0.00 N ATOM 133 CA TYR A 10 -1.204 1.443 -2.371 1.00 0.00 C ATOM 134 C TYR A 10 -0.191 2.475 -2.855 1.00 0.00 C ATOM 135 O TYR A 10 0.871 2.123 -3.366 1.00 0.00 O ATOM 136 CB TYR A 10 -2.112 1.033 -3.537 1.00 0.00 C ATOM 137 CG TYR A 10 -2.863 -0.259 -3.314 1.00 0.00 C ATOM 138 CD1 TYR A 10 -2.232 -1.484 -3.493 1.00 0.00 C ATOM 139 CD2 TYR A 10 -4.202 -0.258 -2.944 1.00 0.00 C ATOM 140 CE1 TYR A 10 -2.912 -2.672 -3.309 1.00 0.00 C ATOM 141 CE2 TYR A 10 -4.888 -1.442 -2.756 1.00 0.00 C ATOM 142 CZ TYR A 10 -4.240 -2.646 -2.940 1.00 0.00 C ATOM 143 OH TYR A 10 -4.928 -3.825 -2.757 1.00 0.00 O ATOM 0 H TYR A 10 -2.977 2.084 -1.442 1.00 0.00 H new ATOM 0 HA TYR A 10 -0.669 0.563 -2.014 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -2.831 1.831 -3.720 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -1.506 0.937 -4.438 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -1.191 -1.508 -3.781 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -4.714 0.682 -2.801 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -2.406 -3.615 -3.453 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -5.928 -1.425 -2.466 1.00 0.00 H new ATOM 0 HH TYR A 10 -5.770 -3.793 -3.257 1.00 0.00 H new ATOM 153 N GLU A 11 -0.522 3.747 -2.703 1.00 0.00 N ATOM 154 CA GLU A 11 0.379 4.811 -3.101 1.00 0.00 C ATOM 155 C GLU A 11 1.588 4.848 -2.177 1.00 0.00 C ATOM 156 O GLU A 11 2.721 4.645 -2.605 1.00 0.00 O ATOM 157 CB GLU A 11 -0.335 6.163 -3.063 1.00 0.00 C ATOM 158 CG GLU A 11 0.438 7.284 -3.732 1.00 0.00 C ATOM 159 CD GLU A 11 -0.322 8.590 -3.719 1.00 0.00 C ATOM 160 OE1 GLU A 11 -0.300 9.288 -2.685 1.00 0.00 O ATOM 161 OE2 GLU A 11 -0.944 8.931 -4.749 1.00 0.00 O ATOM 0 H GLU A 11 -1.407 4.065 -2.307 1.00 0.00 H new ATOM 0 HA GLU A 11 0.710 4.615 -4.121 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -1.306 6.064 -3.548 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -0.524 6.434 -2.024 1.00 0.00 H new ATOM 0 HG2 GLU A 11 1.394 7.417 -3.225 1.00 0.00 H new ATOM 0 HG3 GLU A 11 0.660 7.005 -4.762 1.00 0.00 H new ATOM 168 N GLN A 12 1.335 5.075 -0.898 1.00 0.00 N ATOM 169 CA GLN A 12 2.401 5.313 0.054 1.00 0.00 C ATOM 170 C GLN A 12 3.126 4.039 0.464 1.00 0.00 C ATOM 171 O GLN A 12 4.254 4.114 0.929 1.00 0.00 O ATOM 172 CB GLN A 12 1.848 6.023 1.289 1.00 0.00 C ATOM 173 CG GLN A 12 1.351 7.423 0.992 1.00 0.00 C ATOM 174 CD GLN A 12 2.443 8.474 1.083 1.00 0.00 C ATOM 175 OE1 GLN A 12 2.176 9.632 1.397 1.00 0.00 O ATOM 176 NE2 GLN A 12 3.680 8.081 0.829 1.00 0.00 N ATOM 0 H GLN A 12 0.397 5.099 -0.497 1.00 0.00 H new ATOM 0 HA GLN A 12 3.135 5.947 -0.443 1.00 0.00 H new ATOM 0 HB2 GLN A 12 1.031 5.434 1.705 1.00 0.00 H new ATOM 0 HB3 GLN A 12 2.625 6.073 2.051 1.00 0.00 H new ATOM 0 HG2 GLN A 12 0.917 7.444 -0.008 1.00 0.00 H new ATOM 0 HG3 GLN A 12 0.553 7.675 1.691 1.00 0.00 H new ATOM 0 HE21 GLN A 12 3.864 7.111 0.571 1.00 0.00 H new ATOM 0 HE22 GLN A 12 4.450 8.747 0.891 1.00 0.00 H new ATOM 185 N CYS A 13 2.506 2.880 0.278 1.00 0.00 N ATOM 186 CA CYS A 13 3.102 1.624 0.737 1.00 0.00 C ATOM 187 C CYS A 13 4.511 1.443 0.171 1.00 0.00 C ATOM 188 O CYS A 13 5.481 1.344 0.924 1.00 0.00 O ATOM 189 CB CYS A 13 2.210 0.419 0.375 1.00 0.00 C ATOM 190 SG CYS A 13 2.001 0.135 -1.414 1.00 0.00 S ATOM 0 H CYS A 13 1.601 2.780 -0.182 1.00 0.00 H new ATOM 0 HA CYS A 13 3.178 1.673 1.823 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.635 -0.478 0.824 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.227 0.564 0.823 1.00 0.00 H new ATOM 195 N ASN A 14 4.635 1.428 -1.152 1.00 0.00 N ATOM 196 CA ASN A 14 5.949 1.276 -1.776 1.00 0.00 C ATOM 197 C ASN A 14 6.787 2.544 -1.626 1.00 0.00 C ATOM 198 O ASN A 14 8.015 2.473 -1.600 1.00 0.00 O ATOM 199 CB ASN A 14 5.855 0.865 -3.258 1.00 0.00 C ATOM 200 CG ASN A 14 5.376 1.961 -4.209 1.00 0.00 C ATOM 201 OD1 ASN A 14 5.882 2.067 -5.327 1.00 0.00 O ATOM 202 ND2 ASN A 14 4.388 2.754 -3.811 1.00 0.00 N ATOM 0 H ASN A 14 3.857 1.517 -1.806 1.00 0.00 H new ATOM 0 HA ASN A 14 6.448 0.465 -1.245 1.00 0.00 H new ATOM 0 HB2 ASN A 14 6.837 0.525 -3.587 1.00 0.00 H new ATOM 0 HB3 ASN A 14 5.179 0.014 -3.340 1.00 0.00 H new ATOM 0 HD21 ASN A 14 4.029 3.474 -4.437 1.00 0.00 H new ATOM 0 HD22 ASN A 14 3.989 2.643 -2.879 1.00 0.00 H new ATOM 209 N VAL A 15 6.130 3.694 -1.528 1.00 0.00 N ATOM 210 CA VAL A 15 6.831 4.961 -1.357 1.00 0.00 C ATOM 211 C VAL A 15 7.548 4.997 -0.012 1.00 0.00 C ATOM 212 O VAL A 15 8.706 5.409 0.066 1.00 0.00 O ATOM 213 CB VAL A 15 5.880 6.177 -1.470 1.00 0.00 C ATOM 214 CG1 VAL A 15 6.610 7.471 -1.127 1.00 0.00 C ATOM 215 CG2 VAL A 15 5.287 6.271 -2.871 1.00 0.00 C ATOM 0 H VAL A 15 5.114 3.775 -1.564 1.00 0.00 H new ATOM 0 HA VAL A 15 7.560 5.031 -2.164 1.00 0.00 H new ATOM 0 HB VAL A 15 5.070 6.033 -0.755 1.00 0.00 H new ATOM 0 HG11 VAL A 15 5.921 8.311 -1.214 1.00 0.00 H new ATOM 0 HG12 VAL A 15 6.988 7.416 -0.106 1.00 0.00 H new ATOM 0 HG13 VAL A 15 7.443 7.612 -1.816 1.00 0.00 H new ATOM 0 HG21 VAL A 15 4.622 7.133 -2.928 1.00 0.00 H new ATOM 0 HG22 VAL A 15 6.090 6.384 -3.599 1.00 0.00 H new ATOM 0 HG23 VAL A 15 4.724 5.363 -3.090 1.00 0.00 H new ATOM 225 N ASN A 16 6.863 4.555 1.042 1.00 0.00 N ATOM 226 CA ASN A 16 7.473 4.490 2.364 1.00 0.00 C ATOM 227 C ASN A 16 8.630 3.505 2.325 1.00 0.00 C ATOM 228 O ASN A 16 9.795 3.910 2.341 1.00 0.00 O ATOM 229 CB ASN A 16 6.450 4.059 3.429 1.00 0.00 C ATOM 230 CG ASN A 16 5.264 5.003 3.561 1.00 0.00 C ATOM 231 OD1 ASN A 16 4.157 4.578 3.893 1.00 0.00 O ATOM 232 ND2 ASN A 16 5.479 6.283 3.309 1.00 0.00 N ATOM 0 H ASN A 16 5.894 4.240 1.005 1.00 0.00 H new ATOM 0 HA ASN A 16 7.835 5.482 2.634 1.00 0.00 H new ATOM 0 HB2 ASN A 16 6.083 3.062 3.184 1.00 0.00 H new ATOM 0 HB3 ASN A 16 6.953 3.986 4.393 1.00 0.00 H new ATOM 0 HD21 ASN A 16 4.714 6.954 3.387 1.00 0.00 H new ATOM 0 HD22 ASN A 16 6.409 6.600 3.036 1.00 0.00 H new ATOM 239 N LYS A 17 8.296 2.214 2.263 1.00 0.00 N ATOM 240 CA LYS A 17 9.247 1.164 1.913 1.00 0.00 C ATOM 241 C LYS A 17 8.590 -0.209 2.044 1.00 0.00 C ATOM 242 O LYS A 17 8.711 -0.854 3.086 1.00 0.00 O ATOM 243 CB LYS A 17 10.503 1.209 2.792 1.00 0.00 C ATOM 244 CG LYS A 17 11.547 0.168 2.401 1.00 0.00 C ATOM 245 CD LYS A 17 12.835 0.350 3.196 1.00 0.00 C ATOM 246 CE LYS A 17 13.798 -0.806 2.964 1.00 0.00 C ATOM 247 NZ LYS A 17 15.062 -0.631 3.725 1.00 0.00 N ATOM 0 H LYS A 17 7.355 1.870 2.455 1.00 0.00 H new ATOM 0 HA LYS A 17 9.549 1.336 0.880 1.00 0.00 H new ATOM 0 HB2 LYS A 17 10.948 2.202 2.728 1.00 0.00 H new ATOM 0 HB3 LYS A 17 10.217 1.054 3.832 1.00 0.00 H new ATOM 0 HG2 LYS A 17 11.149 -0.832 2.573 1.00 0.00 H new ATOM 0 HG3 LYS A 17 11.761 0.247 1.335 1.00 0.00 H new ATOM 0 HD2 LYS A 17 13.313 1.287 2.909 1.00 0.00 H new ATOM 0 HD3 LYS A 17 12.602 0.424 4.258 1.00 0.00 H new ATOM 0 HE2 LYS A 17 13.322 -1.741 3.260 1.00 0.00 H new ATOM 0 HE3 LYS A 17 14.022 -0.885 1.900 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 15.692 -1.438 3.542 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 15.529 0.248 3.425 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 14.851 -0.581 4.742 1.00 0.00 H new ATOM 261 N VAL A 18 7.896 -0.669 1.008 1.00 0.00 N ATOM 262 CA VAL A 18 7.392 -2.038 1.000 1.00 0.00 C ATOM 263 C VAL A 18 7.405 -2.579 -0.432 1.00 0.00 C ATOM 264 O VAL A 18 7.175 -1.835 -1.392 1.00 0.00 O ATOM 265 CB VAL A 18 5.947 -2.189 1.590 1.00 0.00 C ATOM 266 CG1 VAL A 18 5.700 -1.253 2.770 1.00 0.00 C ATOM 267 CG2 VAL A 18 4.891 -2.007 0.513 1.00 0.00 C ATOM 0 H VAL A 18 7.672 -0.124 0.175 1.00 0.00 H new ATOM 0 HA VAL A 18 8.056 -2.610 1.648 1.00 0.00 H new ATOM 0 HB VAL A 18 5.868 -3.206 1.973 1.00 0.00 H new ATOM 0 HG11 VAL A 18 4.686 -1.396 3.142 1.00 0.00 H new ATOM 0 HG12 VAL A 18 6.413 -1.474 3.565 1.00 0.00 H new ATOM 0 HG13 VAL A 18 5.825 -0.220 2.447 1.00 0.00 H new ATOM 0 HG21 VAL A 18 3.900 -2.117 0.953 1.00 0.00 H new ATOM 0 HG22 VAL A 18 4.985 -1.013 0.075 1.00 0.00 H new ATOM 0 HG23 VAL A 18 5.029 -2.760 -0.263 1.00 0.00 H new ATOM 277 N PRO A 19 7.734 -3.865 -0.594 1.00 0.00 N ATOM 278 CA PRO A 19 7.570 -4.571 -1.865 1.00 0.00 C ATOM 279 C PRO A 19 6.092 -4.721 -2.231 1.00 0.00 C ATOM 280 O PRO A 19 5.242 -4.697 -1.338 1.00 0.00 O ATOM 281 CB PRO A 19 8.193 -5.949 -1.607 1.00 0.00 C ATOM 282 CG PRO A 19 8.998 -5.800 -0.361 1.00 0.00 C ATOM 283 CD PRO A 19 8.324 -4.722 0.439 1.00 0.00 C ATOM 0 HA PRO A 19 8.035 -4.037 -2.694 1.00 0.00 H new ATOM 0 HB2 PRO A 19 7.423 -6.711 -1.487 1.00 0.00 H new ATOM 0 HB3 PRO A 19 8.820 -6.258 -2.444 1.00 0.00 H new ATOM 0 HG2 PRO A 19 9.032 -6.736 0.196 1.00 0.00 H new ATOM 0 HG3 PRO A 19 10.028 -5.529 -0.592 1.00 0.00 H new ATOM 0 HD2 PRO A 19 7.565 -5.130 1.107 1.00 0.00 H new ATOM 0 HD3 PRO A 19 9.035 -4.176 1.059 1.00 0.00 H new ATOM 291 N PHE A 20 5.771 -4.858 -3.517 1.00 0.00 N ATOM 292 CA PHE A 20 4.368 -4.896 -3.945 1.00 0.00 C ATOM 293 C PHE A 20 3.579 -5.973 -3.201 1.00 0.00 C ATOM 294 O PHE A 20 2.458 -5.725 -2.754 1.00 0.00 O ATOM 295 CB PHE A 20 4.239 -5.117 -5.457 1.00 0.00 C ATOM 296 CG PHE A 20 2.832 -4.920 -5.953 1.00 0.00 C ATOM 297 CD1 PHE A 20 2.384 -3.658 -6.301 1.00 0.00 C ATOM 298 CD2 PHE A 20 1.958 -5.991 -6.059 1.00 0.00 C ATOM 299 CE1 PHE A 20 1.091 -3.464 -6.748 1.00 0.00 C ATOM 300 CE2 PHE A 20 0.663 -5.803 -6.506 1.00 0.00 C ATOM 301 CZ PHE A 20 0.229 -4.538 -6.851 1.00 0.00 C ATOM 0 H PHE A 20 6.450 -4.944 -4.273 1.00 0.00 H new ATOM 0 HA PHE A 20 3.947 -3.921 -3.699 1.00 0.00 H new ATOM 0 HB2 PHE A 20 4.904 -4.429 -5.979 1.00 0.00 H new ATOM 0 HB3 PHE A 20 4.569 -6.127 -5.702 1.00 0.00 H new ATOM 0 HD1 PHE A 20 3.053 -2.814 -6.222 1.00 0.00 H new ATOM 0 HD2 PHE A 20 2.292 -6.982 -5.790 1.00 0.00 H new ATOM 0 HE1 PHE A 20 0.755 -2.473 -7.017 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -0.009 -6.645 -6.585 1.00 0.00 H new ATOM 0 HZ PHE A 20 -0.782 -4.389 -7.200 1.00 0.00 H new ATOM 311 N ASP A 21 4.172 -7.153 -3.044 1.00 0.00 N ATOM 312 CA ASP A 21 3.499 -8.263 -2.366 1.00 0.00 C ATOM 313 C ASP A 21 3.133 -7.878 -0.932 1.00 0.00 C ATOM 314 O ASP A 21 2.058 -8.219 -0.447 1.00 0.00 O ATOM 315 CB ASP A 21 4.369 -9.529 -2.367 1.00 0.00 C ATOM 316 CG ASP A 21 5.584 -9.420 -1.468 1.00 0.00 C ATOM 317 OD1 ASP A 21 6.492 -8.631 -1.786 1.00 0.00 O ATOM 318 OD2 ASP A 21 5.640 -10.133 -0.442 1.00 0.00 O ATOM 0 H ASP A 21 5.113 -7.367 -3.374 1.00 0.00 H new ATOM 0 HA ASP A 21 2.584 -8.479 -2.918 1.00 0.00 H new ATOM 0 HB2 ASP A 21 3.764 -10.378 -2.048 1.00 0.00 H new ATOM 0 HB3 ASP A 21 4.696 -9.736 -3.386 1.00 0.00 H new ATOM 323 N GLN A 22 4.026 -7.148 -0.268 1.00 0.00 N ATOM 324 CA GLN A 22 3.762 -6.642 1.072 1.00 0.00 C ATOM 325 C GLN A 22 2.628 -5.617 1.039 1.00 0.00 C ATOM 326 O GLN A 22 1.785 -5.576 1.937 1.00 0.00 O ATOM 327 CB GLN A 22 5.023 -6.009 1.658 1.00 0.00 C ATOM 328 CG GLN A 22 4.815 -5.420 3.041 1.00 0.00 C ATOM 329 CD GLN A 22 4.592 -6.476 4.106 1.00 0.00 C ATOM 330 OE1 GLN A 22 5.116 -7.588 4.022 1.00 0.00 O ATOM 331 NE2 GLN A 22 3.814 -6.132 5.118 1.00 0.00 N ATOM 0 H GLN A 22 4.941 -6.894 -0.640 1.00 0.00 H new ATOM 0 HA GLN A 22 3.462 -7.478 1.704 1.00 0.00 H new ATOM 0 HB2 GLN A 22 5.810 -6.762 1.706 1.00 0.00 H new ATOM 0 HB3 GLN A 22 5.373 -5.225 0.986 1.00 0.00 H new ATOM 0 HG2 GLN A 22 5.684 -4.819 3.309 1.00 0.00 H new ATOM 0 HG3 GLN A 22 3.958 -4.747 3.019 1.00 0.00 H new ATOM 0 HE21 GLN A 22 3.400 -5.200 5.149 1.00 0.00 H new ATOM 0 HE22 GLN A 22 3.628 -6.798 5.868 1.00 0.00 H new ATOM 340 N CYS A 23 2.611 -4.796 -0.007 1.00 0.00 N ATOM 341 CA CYS A 23 1.548 -3.803 -0.179 1.00 0.00 C ATOM 342 C CYS A 23 0.210 -4.513 -0.349 1.00 0.00 C ATOM 343 O CYS A 23 -0.800 -4.117 0.236 1.00 0.00 O ATOM 344 CB CYS A 23 1.823 -2.892 -1.390 1.00 0.00 C ATOM 345 SG CYS A 23 0.727 -1.442 -1.500 1.00 0.00 S ATOM 0 H CYS A 23 3.315 -4.796 -0.745 1.00 0.00 H new ATOM 0 HA CYS A 23 1.518 -3.174 0.710 1.00 0.00 H new ATOM 0 HB2 CYS A 23 2.857 -2.549 -1.345 1.00 0.00 H new ATOM 0 HB3 CYS A 23 1.722 -3.480 -2.302 1.00 0.00 H new ATOM 350 N TYR A 24 0.222 -5.584 -1.131 1.00 0.00 N ATOM 351 CA TYR A 24 -0.964 -6.400 -1.347 1.00 0.00 C ATOM 352 C TYR A 24 -1.404 -7.065 -0.038 1.00 0.00 C ATOM 353 O TYR A 24 -2.585 -7.332 0.170 1.00 0.00 O ATOM 354 CB TYR A 24 -0.677 -7.464 -2.415 1.00 0.00 C ATOM 355 CG TYR A 24 -1.912 -8.155 -2.938 1.00 0.00 C ATOM 356 CD1 TYR A 24 -2.504 -7.752 -4.125 1.00 0.00 C ATOM 357 CD2 TYR A 24 -2.482 -9.211 -2.245 1.00 0.00 C ATOM 358 CE1 TYR A 24 -3.632 -8.386 -4.608 1.00 0.00 C ATOM 359 CE2 TYR A 24 -3.607 -9.847 -2.719 1.00 0.00 C ATOM 360 CZ TYR A 24 -4.181 -9.432 -3.899 1.00 0.00 C ATOM 361 OH TYR A 24 -5.306 -10.073 -4.372 1.00 0.00 O ATOM 0 H TYR A 24 1.049 -5.910 -1.631 1.00 0.00 H new ATOM 0 HA TYR A 24 -1.774 -5.758 -1.694 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -0.154 -6.996 -3.249 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -0.004 -8.212 -1.997 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -2.077 -6.930 -4.680 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -2.036 -9.540 -1.318 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -4.081 -8.064 -5.536 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -4.038 -10.669 -2.167 1.00 0.00 H new ATOM 0 HH TYR A 24 -5.561 -10.788 -3.751 1.00 0.00 H new ATOM 371 N GLN A 25 -0.455 -7.310 0.855 1.00 0.00 N ATOM 372 CA GLN A 25 -0.764 -7.971 2.122 1.00 0.00 C ATOM 373 C GLN A 25 -1.580 -7.048 3.015 1.00 0.00 C ATOM 374 O GLN A 25 -2.521 -7.481 3.680 1.00 0.00 O ATOM 375 CB GLN A 25 0.514 -8.387 2.874 1.00 0.00 C ATOM 376 CG GLN A 25 1.304 -9.541 2.246 1.00 0.00 C ATOM 377 CD GLN A 25 2.524 -9.905 3.068 1.00 0.00 C ATOM 378 OE1 GLN A 25 2.533 -9.747 4.289 1.00 0.00 O ATOM 379 NE2 GLN A 25 3.559 -10.393 2.406 1.00 0.00 N ATOM 0 H GLN A 25 0.527 -7.065 0.731 1.00 0.00 H new ATOM 0 HA GLN A 25 -1.338 -8.867 1.885 1.00 0.00 H new ATOM 0 HB2 GLN A 25 1.169 -7.519 2.948 1.00 0.00 H new ATOM 0 HB3 GLN A 25 0.241 -8.668 3.891 1.00 0.00 H new ATOM 0 HG2 GLN A 25 0.658 -10.413 2.150 1.00 0.00 H new ATOM 0 HG3 GLN A 25 1.615 -9.262 1.239 1.00 0.00 H new ATOM 0 HE21 GLN A 25 3.509 -10.508 1.394 1.00 0.00 H new ATOM 0 HE22 GLN A 25 4.408 -10.655 2.908 1.00 0.00 H new ATOM 388 N MET A 26 -1.210 -5.780 3.025 1.00 0.00 N ATOM 389 CA MET A 26 -1.836 -4.807 3.905 1.00 0.00 C ATOM 390 C MET A 26 -3.034 -4.119 3.247 1.00 0.00 C ATOM 391 O MET A 26 -4.127 -4.083 3.813 1.00 0.00 O ATOM 392 CB MET A 26 -0.791 -3.766 4.331 1.00 0.00 C ATOM 393 CG MET A 26 -1.370 -2.523 4.996 1.00 0.00 C ATOM 394 SD MET A 26 -0.105 -1.292 5.386 1.00 0.00 S ATOM 395 CE MET A 26 0.697 -1.073 3.792 1.00 0.00 C ATOM 0 H MET A 26 -0.475 -5.397 2.430 1.00 0.00 H new ATOM 0 HA MET A 26 -2.215 -5.336 4.780 1.00 0.00 H new ATOM 0 HB2 MET A 26 -0.088 -4.236 5.019 1.00 0.00 H new ATOM 0 HB3 MET A 26 -0.222 -3.461 3.453 1.00 0.00 H new ATOM 0 HG2 MET A 26 -2.115 -2.077 4.338 1.00 0.00 H new ATOM 0 HG3 MET A 26 -1.886 -2.812 5.912 1.00 0.00 H new ATOM 0 HE1 MET A 26 0.860 -0.011 3.609 1.00 0.00 H new ATOM 0 HE2 MET A 26 1.656 -1.592 3.793 1.00 0.00 H new ATOM 0 HE3 MET A 26 0.063 -1.483 3.006 1.00 0.00 H new ATOM 405 N CYS A 27 -2.836 -3.594 2.048 1.00 0.00 N ATOM 406 CA CYS A 27 -3.831 -2.723 1.429 1.00 0.00 C ATOM 407 C CYS A 27 -5.013 -3.492 0.841 1.00 0.00 C ATOM 408 O CYS A 27 -6.124 -2.967 0.797 1.00 0.00 O ATOM 409 CB CYS A 27 -3.179 -1.860 0.349 1.00 0.00 C ATOM 410 SG CYS A 27 -1.726 -0.931 0.935 1.00 0.00 S ATOM 0 H CYS A 27 -2.001 -3.753 1.484 1.00 0.00 H new ATOM 0 HA CYS A 27 -4.228 -2.088 2.221 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.880 -2.498 -0.483 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -3.917 -1.157 -0.037 1.00 0.00 H new ATOM 415 N SER A 28 -4.793 -4.722 0.389 1.00 0.00 N ATOM 416 CA SER A 28 -5.872 -5.494 -0.227 1.00 0.00 C ATOM 417 C SER A 28 -7.022 -5.792 0.754 1.00 0.00 C ATOM 418 O SER A 28 -8.179 -5.575 0.404 1.00 0.00 O ATOM 419 CB SER A 28 -5.337 -6.764 -0.891 1.00 0.00 C ATOM 420 OG SER A 28 -4.429 -6.424 -1.924 1.00 0.00 O ATOM 0 H SER A 28 -3.894 -5.202 0.435 1.00 0.00 H new ATOM 0 HA SER A 28 -6.301 -4.870 -1.011 1.00 0.00 H new ATOM 0 HB2 SER A 28 -4.840 -7.390 -0.150 1.00 0.00 H new ATOM 0 HB3 SER A 28 -6.163 -7.347 -1.299 1.00 0.00 H new ATOM 0 HG SER A 28 -4.592 -5.501 -2.212 1.00 0.00 H new ATOM 426 N PRO A 29 -6.749 -6.292 1.985 1.00 0.00 N ATOM 427 CA PRO A 29 -7.796 -6.448 3.014 1.00 0.00 C ATOM 428 C PRO A 29 -8.543 -5.141 3.300 1.00 0.00 C ATOM 429 O PRO A 29 -9.746 -5.141 3.555 1.00 0.00 O ATOM 430 CB PRO A 29 -7.015 -6.895 4.250 1.00 0.00 C ATOM 431 CG PRO A 29 -5.820 -7.591 3.695 1.00 0.00 C ATOM 432 CD PRO A 29 -5.449 -6.813 2.457 1.00 0.00 C ATOM 0 HA PRO A 29 -8.568 -7.150 2.700 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -6.729 -6.045 4.869 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -7.608 -7.561 4.877 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -5.001 -7.601 4.414 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -6.046 -8.630 3.454 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -4.750 -6.008 2.682 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -4.974 -7.448 1.709 1.00 0.00 H new ATOM 440 N LEU A 30 -7.814 -4.036 3.259 1.00 0.00 N ATOM 441 CA LEU A 30 -8.396 -2.706 3.441 1.00 0.00 C ATOM 442 C LEU A 30 -9.382 -2.424 2.310 1.00 0.00 C ATOM 443 O LEU A 30 -10.500 -1.955 2.530 1.00 0.00 O ATOM 444 CB LEU A 30 -7.262 -1.653 3.446 1.00 0.00 C ATOM 445 CG LEU A 30 -7.607 -0.235 3.952 1.00 0.00 C ATOM 446 CD1 LEU A 30 -6.357 0.631 3.934 1.00 0.00 C ATOM 447 CD2 LEU A 30 -8.688 0.427 3.109 1.00 0.00 C ATOM 0 H LEU A 30 -6.807 -4.031 3.100 1.00 0.00 H new ATOM 0 HA LEU A 30 -8.930 -2.658 4.390 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -6.447 -2.039 4.058 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -6.882 -1.564 2.428 1.00 0.00 H new ATOM 0 HG LEU A 30 -7.988 -0.333 4.968 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -6.602 1.631 4.291 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -5.599 0.190 4.582 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -5.972 0.694 2.916 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -8.898 1.422 3.502 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -8.346 0.509 2.077 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -9.596 -0.175 3.143 1.00 0.00 H new ATOM 459 N GLU A 31 -8.956 -2.733 1.103 1.00 0.00 N ATOM 460 CA GLU A 31 -9.716 -2.398 -0.093 1.00 0.00 C ATOM 461 C GLU A 31 -10.906 -3.340 -0.299 1.00 0.00 C ATOM 462 O GLU A 31 -11.982 -2.905 -0.720 1.00 0.00 O ATOM 463 CB GLU A 31 -8.789 -2.416 -1.317 1.00 0.00 C ATOM 464 CG GLU A 31 -9.456 -1.968 -2.611 1.00 0.00 C ATOM 465 CD GLU A 31 -8.510 -2.008 -3.792 1.00 0.00 C ATOM 466 OE1 GLU A 31 -8.171 -0.933 -4.328 1.00 0.00 O ATOM 467 OE2 GLU A 31 -8.099 -3.117 -4.195 1.00 0.00 O ATOM 0 H GLU A 31 -8.079 -3.220 0.919 1.00 0.00 H new ATOM 0 HA GLU A 31 -10.124 -1.395 0.036 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -7.933 -1.771 -1.120 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -8.402 -3.426 -1.451 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -10.314 -2.608 -2.815 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -9.837 -0.954 -2.488 1.00 0.00 H new