USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 197 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 32 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 34 GLN : amide:sc= 0.135 K(o=0.13,f=-2.2!) USER MOD Single : A 7 GLN : amide:sc= -0.109 X(o=-0.11,f=-0.061) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= -0.0661 USER MOD Single : A 17 THR OG1 : rot -44:sc= 0.605 USER MOD Single : A 21 SER OG : rot 180:sc= 0.0908 USER MOD Single : A 23 THR OG1 : rot 180:sc= -0.0307 USER MOD Single : A 24 THR OG1 : rot 123:sc= 1.27 USER MOD Single : A 26 GLN : amide:sc= -0.0553 X(o=-0.055,f=0) USER MOD Single : A 29 ASN : amide:sc= 0.608 K(o=0.61,f=-0.079) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot -107:sc= 0.758 USER MOD ----------------------------------------------------------------- ATOM 72 N GLY A 6 1.128 1.962 -7.325 1.00 0.00 N ATOM 73 CA GLY A 6 0.356 2.934 -6.530 1.00 0.00 C ATOM 74 C GLY A 6 0.170 2.563 -5.041 1.00 0.00 C ATOM 75 O GLY A 6 0.904 1.746 -4.490 1.00 0.00 O ATOM 0 HA2 GLY A 6 0.852 3.903 -6.588 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -0.628 3.052 -6.985 1.00 0.00 H new ATOM 79 N GLN A 7 -0.785 3.191 -4.348 1.00 0.00 N ATOM 80 CA GLN A 7 -1.007 3.008 -2.904 1.00 0.00 C ATOM 81 C GLN A 7 -1.650 1.643 -2.534 1.00 0.00 C ATOM 82 O GLN A 7 -2.772 1.346 -2.933 1.00 0.00 O ATOM 83 CB GLN A 7 -1.815 4.210 -2.378 1.00 0.00 C ATOM 84 CG GLN A 7 -1.970 4.223 -0.843 1.00 0.00 C ATOM 85 CD GLN A 7 -2.416 5.589 -0.318 1.00 0.00 C ATOM 86 OE1 GLN A 7 -1.763 6.595 -0.538 1.00 0.00 O ATOM 87 NE2 GLN A 7 -3.510 5.682 0.408 1.00 0.00 N ATOM 0 H GLN A 7 -1.435 3.850 -4.776 1.00 0.00 H new ATOM 0 HA GLN A 7 -0.036 2.976 -2.409 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -1.327 5.132 -2.694 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -2.804 4.201 -2.835 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -2.697 3.467 -0.547 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -1.021 3.951 -0.381 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -4.067 4.849 0.600 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -3.801 6.587 0.778 1.00 0.00 H new ATOM 96 N CYS A 8 -0.972 0.838 -1.703 1.00 0.00 N ATOM 97 CA CYS A 8 -1.558 -0.327 -1.009 1.00 0.00 C ATOM 98 C CYS A 8 -2.694 0.102 -0.045 1.00 0.00 C ATOM 99 O CYS A 8 -3.805 -0.424 -0.082 1.00 0.00 O ATOM 100 CB CYS A 8 -0.428 -1.075 -0.264 1.00 0.00 C ATOM 101 SG CYS A 8 -0.957 -2.209 1.046 1.00 0.00 S ATOM 0 H CYS A 8 0.015 0.977 -1.488 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.013 -0.997 -1.739 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.150 -1.640 -0.995 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.244 -0.336 0.172 1.00 0.00 H new ATOM 106 N GLY A 9 -2.376 1.065 0.827 1.00 0.00 N ATOM 107 CA GLY A 9 -3.288 1.639 1.826 1.00 0.00 C ATOM 108 C GLY A 9 -2.921 3.060 2.287 1.00 0.00 C ATOM 109 O GLY A 9 -3.799 3.898 2.471 1.00 0.00 O ATOM 0 H GLY A 9 -1.445 1.481 0.859 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.296 1.655 1.412 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -3.311 0.983 2.697 1.00 0.00 H new ATOM 113 N GLY A 10 -1.622 3.330 2.457 1.00 0.00 N ATOM 114 CA GLY A 10 -1.097 4.445 3.259 1.00 0.00 C ATOM 115 C GLY A 10 -0.903 4.057 4.741 1.00 0.00 C ATOM 116 O GLY A 10 -1.209 2.938 5.148 1.00 0.00 O ATOM 0 H GLY A 10 -0.887 2.766 2.031 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.144 4.772 2.843 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.781 5.291 3.193 1.00 0.00 H new ATOM 120 N ILE A 11 -0.366 4.975 5.545 1.00 0.00 N ATOM 121 CA ILE A 11 -0.380 4.948 7.018 1.00 0.00 C ATOM 122 C ILE A 11 -1.062 6.239 7.541 1.00 0.00 C ATOM 123 O ILE A 11 -0.992 7.299 6.918 1.00 0.00 O ATOM 124 CB ILE A 11 1.052 4.701 7.564 1.00 0.00 C ATOM 125 CG1 ILE A 11 1.476 3.223 7.399 1.00 0.00 C ATOM 126 CG2 ILE A 11 1.195 5.106 9.044 1.00 0.00 C ATOM 127 CD1 ILE A 11 2.997 3.065 7.250 1.00 0.00 C ATOM 0 H ILE A 11 0.113 5.797 5.176 1.00 0.00 H new ATOM 0 HA ILE A 11 -0.974 4.114 7.393 1.00 0.00 H new ATOM 0 HB ILE A 11 1.711 5.334 6.969 1.00 0.00 H new ATOM 0 HG12 ILE A 11 1.137 2.652 8.263 1.00 0.00 H new ATOM 0 HG13 ILE A 11 0.982 2.801 6.524 1.00 0.00 H new ATOM 0 HG21 ILE A 11 2.215 4.913 9.377 1.00 0.00 H new ATOM 0 HG22 ILE A 11 0.972 6.167 9.154 1.00 0.00 H new ATOM 0 HG23 ILE A 11 0.500 4.524 9.649 1.00 0.00 H new ATOM 0 HD11 ILE A 11 3.244 2.009 7.137 1.00 0.00 H new ATOM 0 HD12 ILE A 11 3.335 3.613 6.370 1.00 0.00 H new ATOM 0 HD13 ILE A 11 3.492 3.461 8.137 1.00 0.00 H new ATOM 139 N GLY A 12 -1.808 6.151 8.646 1.00 0.00 N ATOM 140 CA GLY A 12 -2.748 7.201 9.072 1.00 0.00 C ATOM 141 C GLY A 12 -4.066 7.159 8.273 1.00 0.00 C ATOM 142 O GLY A 12 -5.137 6.963 8.841 1.00 0.00 O ATOM 0 H GLY A 12 -1.780 5.348 9.275 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -2.965 7.084 10.134 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.280 8.178 8.948 1.00 0.00 H new ATOM 146 N TYR A 13 -3.986 7.237 6.938 1.00 0.00 N ATOM 147 CA TYR A 13 -4.992 6.610 6.066 1.00 0.00 C ATOM 148 C TYR A 13 -4.878 5.069 6.163 1.00 0.00 C ATOM 149 O TYR A 13 -3.789 4.515 6.010 1.00 0.00 O ATOM 150 CB TYR A 13 -4.821 7.094 4.609 1.00 0.00 C ATOM 151 CG TYR A 13 -6.018 6.843 3.690 1.00 0.00 C ATOM 152 CD1 TYR A 13 -6.429 5.526 3.369 1.00 0.00 C ATOM 153 CD2 TYR A 13 -6.727 7.939 3.142 1.00 0.00 C ATOM 154 CE1 TYR A 13 -7.584 5.312 2.585 1.00 0.00 C ATOM 155 CE2 TYR A 13 -7.842 7.720 2.305 1.00 0.00 C ATOM 156 CZ TYR A 13 -8.271 6.410 2.033 1.00 0.00 C ATOM 157 OH TYR A 13 -9.352 6.201 1.239 1.00 0.00 O ATOM 0 H TYR A 13 -3.241 7.724 6.440 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.988 6.904 6.397 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.612 8.164 4.621 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.947 6.603 4.181 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -5.857 4.682 3.725 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.413 8.948 3.366 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -7.940 4.308 2.409 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -8.366 8.560 1.873 1.00 0.00 H new ATOM 0 HH TYR A 13 -9.711 7.063 0.941 1.00 0.00 H new ATOM 167 N SER A 14 -5.984 4.368 6.439 1.00 0.00 N ATOM 168 CA SER A 14 -5.992 2.893 6.554 1.00 0.00 C ATOM 169 C SER A 14 -7.308 2.208 6.108 1.00 0.00 C ATOM 170 O SER A 14 -7.529 1.037 6.407 1.00 0.00 O ATOM 171 CB SER A 14 -5.585 2.484 7.987 1.00 0.00 C ATOM 172 OG SER A 14 -4.361 3.089 8.379 1.00 0.00 O ATOM 0 H SER A 14 -6.897 4.798 6.589 1.00 0.00 H new ATOM 0 HA SER A 14 -5.255 2.525 5.840 1.00 0.00 H new ATOM 0 HB2 SER A 14 -6.372 2.770 8.684 1.00 0.00 H new ATOM 0 HB3 SER A 14 -5.489 1.400 8.042 1.00 0.00 H new ATOM 0 HG SER A 14 -4.135 2.809 9.291 1.00 0.00 H new ATOM 178 N GLY A 15 -8.186 2.918 5.387 1.00 0.00 N ATOM 179 CA GLY A 15 -9.429 2.366 4.822 1.00 0.00 C ATOM 180 C GLY A 15 -9.247 1.610 3.485 1.00 0.00 C ATOM 181 O GLY A 15 -8.177 1.665 2.877 1.00 0.00 O ATOM 0 H GLY A 15 -8.053 3.907 5.176 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -9.874 1.688 5.550 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -10.137 3.181 4.670 1.00 0.00 H new ATOM 185 N PRO A 16 -10.291 0.910 2.999 1.00 0.00 N ATOM 186 CA PRO A 16 -10.211 0.013 1.840 1.00 0.00 C ATOM 187 C PRO A 16 -10.059 0.739 0.482 1.00 0.00 C ATOM 188 O PRO A 16 -10.943 0.694 -0.365 1.00 0.00 O ATOM 189 CB PRO A 16 -11.465 -0.876 1.946 1.00 0.00 C ATOM 190 CG PRO A 16 -12.474 0.049 2.629 1.00 0.00 C ATOM 191 CD PRO A 16 -11.593 0.781 3.642 1.00 0.00 C ATOM 0 HA PRO A 16 -9.299 -0.583 1.863 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -11.814 -1.203 0.966 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -11.276 -1.774 2.534 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -12.942 0.735 1.923 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -13.277 -0.508 3.112 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -12.008 1.758 3.890 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -11.517 0.221 4.574 1.00 0.00 H new ATOM 199 N THR A 17 -8.883 1.327 0.233 1.00 0.00 N ATOM 200 CA THR A 17 -8.387 1.712 -1.115 1.00 0.00 C ATOM 201 C THR A 17 -7.466 0.628 -1.732 1.00 0.00 C ATOM 202 O THR A 17 -6.413 0.926 -2.291 1.00 0.00 O ATOM 203 CB THR A 17 -7.724 3.111 -1.069 1.00 0.00 C ATOM 204 OG1 THR A 17 -7.256 3.517 -2.334 1.00 0.00 O ATOM 205 CG2 THR A 17 -6.488 3.194 -0.168 1.00 0.00 C ATOM 0 H THR A 17 -8.224 1.559 0.976 1.00 0.00 H new ATOM 0 HA THR A 17 -9.244 1.780 -1.785 1.00 0.00 H new ATOM 0 HB THR A 17 -8.525 3.743 -0.686 1.00 0.00 H new ATOM 0 HG1 THR A 17 -6.797 2.768 -2.769 1.00 0.00 H new ATOM 0 HG21 THR A 17 -6.086 4.207 -0.194 1.00 0.00 H new ATOM 0 HG22 THR A 17 -6.766 2.939 0.855 1.00 0.00 H new ATOM 0 HG23 THR A 17 -5.731 2.495 -0.523 1.00 0.00 H new ATOM 213 N VAL A 18 -7.851 -0.650 -1.599 1.00 0.00 N ATOM 214 CA VAL A 18 -6.980 -1.828 -1.773 1.00 0.00 C ATOM 215 C VAL A 18 -6.578 -2.149 -3.234 1.00 0.00 C ATOM 216 O VAL A 18 -7.352 -2.693 -4.016 1.00 0.00 O ATOM 217 CB VAL A 18 -7.592 -3.056 -1.054 1.00 0.00 C ATOM 218 CG1 VAL A 18 -8.935 -3.543 -1.629 1.00 0.00 C ATOM 219 CG2 VAL A 18 -6.595 -4.230 -1.031 1.00 0.00 C ATOM 0 H VAL A 18 -8.810 -0.903 -1.359 1.00 0.00 H new ATOM 0 HA VAL A 18 -6.033 -1.565 -1.302 1.00 0.00 H new ATOM 0 HB VAL A 18 -7.801 -2.705 -0.043 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -9.283 -4.405 -1.060 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -9.672 -2.742 -1.561 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -8.802 -3.827 -2.673 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -7.047 -5.081 -0.521 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -6.341 -4.512 -2.053 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -5.690 -3.929 -0.503 1.00 0.00 H new ATOM 229 N CYS A 19 -5.322 -1.885 -3.589 1.00 0.00 N ATOM 230 CA CYS A 19 -4.715 -2.248 -4.875 1.00 0.00 C ATOM 231 C CYS A 19 -4.806 -3.752 -5.273 1.00 0.00 C ATOM 232 O CYS A 19 -5.116 -4.073 -6.421 1.00 0.00 O ATOM 233 CB CYS A 19 -3.262 -1.758 -4.826 1.00 0.00 C ATOM 234 SG CYS A 19 -2.202 -2.288 -6.191 1.00 0.00 S ATOM 0 H CYS A 19 -4.674 -1.396 -2.971 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.290 -1.766 -5.665 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -3.267 -0.668 -4.798 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.816 -2.099 -3.892 1.00 0.00 H new ATOM 239 N ALA A 20 -4.451 -4.681 -4.371 1.00 0.00 N ATOM 240 CA ALA A 20 -4.149 -6.081 -4.729 1.00 0.00 C ATOM 241 C ALA A 20 -4.489 -7.147 -3.651 1.00 0.00 C ATOM 242 O ALA A 20 -4.624 -6.843 -2.469 1.00 0.00 O ATOM 243 CB ALA A 20 -2.667 -6.148 -5.138 1.00 0.00 C ATOM 0 H ALA A 20 -4.365 -4.486 -3.374 1.00 0.00 H new ATOM 0 HA ALA A 20 -4.811 -6.349 -5.552 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -2.410 -7.172 -5.409 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -2.495 -5.492 -5.992 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -2.044 -5.827 -4.303 1.00 0.00 H new ATOM 249 N SER A 21 -4.602 -8.416 -4.080 1.00 0.00 N ATOM 250 CA SER A 21 -4.729 -9.618 -3.226 1.00 0.00 C ATOM 251 C SER A 21 -3.450 -10.493 -3.226 1.00 0.00 C ATOM 252 O SER A 21 -2.492 -10.214 -3.949 1.00 0.00 O ATOM 253 CB SER A 21 -5.983 -10.416 -3.628 1.00 0.00 C ATOM 254 OG SER A 21 -6.131 -11.556 -2.793 1.00 0.00 O ATOM 0 H SER A 21 -4.608 -8.646 -5.074 1.00 0.00 H new ATOM 0 HA SER A 21 -4.848 -9.285 -2.195 1.00 0.00 H new ATOM 0 HB2 SER A 21 -6.866 -9.782 -3.549 1.00 0.00 H new ATOM 0 HB3 SER A 21 -5.906 -10.727 -4.670 1.00 0.00 H new ATOM 0 HG SER A 21 -6.933 -12.054 -3.058 1.00 0.00 H new ATOM 260 N GLY A 22 -3.398 -11.521 -2.373 1.00 0.00 N ATOM 261 CA GLY A 22 -2.155 -12.195 -1.951 1.00 0.00 C ATOM 262 C GLY A 22 -1.474 -11.514 -0.741 1.00 0.00 C ATOM 263 O GLY A 22 -1.076 -12.185 0.207 1.00 0.00 O ATOM 0 H GLY A 22 -4.233 -11.920 -1.945 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -2.379 -13.231 -1.698 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.458 -12.215 -2.789 1.00 0.00 H new ATOM 267 N THR A 23 -1.385 -10.177 -0.774 1.00 0.00 N ATOM 268 CA THR A 23 -1.230 -9.277 0.395 1.00 0.00 C ATOM 269 C THR A 23 0.226 -8.867 0.711 1.00 0.00 C ATOM 270 O THR A 23 0.759 -9.169 1.776 1.00 0.00 O ATOM 271 CB THR A 23 -2.005 -9.773 1.648 1.00 0.00 C ATOM 272 OG1 THR A 23 -3.315 -10.191 1.289 1.00 0.00 O ATOM 273 CG2 THR A 23 -2.212 -8.668 2.691 1.00 0.00 C ATOM 0 H THR A 23 -1.420 -9.662 -1.654 1.00 0.00 H new ATOM 0 HA THR A 23 -1.707 -8.348 0.082 1.00 0.00 H new ATOM 0 HB THR A 23 -1.400 -10.581 2.058 1.00 0.00 H new ATOM 0 HG1 THR A 23 -3.790 -10.502 2.088 1.00 0.00 H new ATOM 0 HG21 THR A 23 -2.758 -9.071 3.544 1.00 0.00 H new ATOM 0 HG22 THR A 23 -1.243 -8.296 3.024 1.00 0.00 H new ATOM 0 HG23 THR A 23 -2.782 -7.851 2.248 1.00 0.00 H new ATOM 281 N THR A 24 0.847 -8.121 -0.211 1.00 0.00 N ATOM 282 CA THR A 24 2.121 -7.380 -0.057 1.00 0.00 C ATOM 283 C THR A 24 1.902 -5.847 -0.024 1.00 0.00 C ATOM 284 O THR A 24 0.820 -5.370 -0.372 1.00 0.00 O ATOM 285 CB THR A 24 3.104 -7.770 -1.170 1.00 0.00 C ATOM 286 OG1 THR A 24 2.564 -7.515 -2.454 1.00 0.00 O ATOM 287 CG2 THR A 24 3.486 -9.254 -1.122 1.00 0.00 C ATOM 0 H THR A 24 0.455 -8.007 -1.146 1.00 0.00 H new ATOM 0 HA THR A 24 2.551 -7.661 0.905 1.00 0.00 H new ATOM 0 HB THR A 24 3.989 -7.158 -0.998 1.00 0.00 H new ATOM 0 HG1 THR A 24 3.161 -6.913 -2.946 1.00 0.00 H new ATOM 0 HG21 THR A 24 4.183 -9.477 -1.930 1.00 0.00 H new ATOM 0 HG22 THR A 24 3.957 -9.478 -0.165 1.00 0.00 H new ATOM 0 HG23 THR A 24 2.590 -9.864 -1.237 1.00 0.00 H new ATOM 295 N CYS A 25 2.860 -5.074 0.508 1.00 0.00 N ATOM 296 CA CYS A 25 2.646 -3.701 1.006 1.00 0.00 C ATOM 297 C CYS A 25 3.958 -3.024 1.512 1.00 0.00 C ATOM 298 O CYS A 25 4.454 -3.362 2.586 1.00 0.00 O ATOM 299 CB CYS A 25 1.577 -3.758 2.124 1.00 0.00 C ATOM 300 SG CYS A 25 0.659 -2.247 2.473 1.00 0.00 S ATOM 0 H CYS A 25 3.825 -5.389 0.608 1.00 0.00 H new ATOM 0 HA CYS A 25 2.302 -3.079 0.179 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.859 -4.536 1.864 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.069 -4.073 3.044 1.00 0.00 H new ATOM 305 N GLN A 26 4.531 -2.066 0.768 1.00 0.00 N ATOM 306 CA GLN A 26 5.891 -1.522 0.974 1.00 0.00 C ATOM 307 C GLN A 26 5.955 -0.040 1.441 1.00 0.00 C ATOM 308 O GLN A 26 5.507 0.874 0.747 1.00 0.00 O ATOM 309 CB GLN A 26 6.681 -1.755 -0.326 1.00 0.00 C ATOM 310 CG GLN A 26 8.163 -1.321 -0.310 1.00 0.00 C ATOM 311 CD GLN A 26 9.008 -1.837 0.853 1.00 0.00 C ATOM 312 OE1 GLN A 26 9.892 -1.157 1.345 1.00 0.00 O ATOM 313 NE2 GLN A 26 8.772 -3.039 1.339 1.00 0.00 N ATOM 0 H GLN A 26 4.049 -1.632 -0.019 1.00 0.00 H new ATOM 0 HA GLN A 26 6.339 -2.054 1.813 1.00 0.00 H new ATOM 0 HB2 GLN A 26 6.638 -2.817 -0.568 1.00 0.00 H new ATOM 0 HB3 GLN A 26 6.177 -1.223 -1.133 1.00 0.00 H new ATOM 0 HG2 GLN A 26 8.625 -1.649 -1.241 1.00 0.00 H new ATOM 0 HG3 GLN A 26 8.200 -0.232 -0.303 1.00 0.00 H new ATOM 0 HE21 GLN A 26 8.035 -3.617 0.935 1.00 0.00 H new ATOM 0 HE22 GLN A 26 9.327 -3.392 2.119 1.00 0.00 H new ATOM 322 N VAL A 27 6.575 0.211 2.601 1.00 0.00 N ATOM 323 CA VAL A 27 6.836 1.542 3.187 1.00 0.00 C ATOM 324 C VAL A 27 8.091 2.244 2.597 1.00 0.00 C ATOM 325 O VAL A 27 9.216 1.948 2.979 1.00 0.00 O ATOM 326 CB VAL A 27 6.865 1.430 4.733 1.00 0.00 C ATOM 327 CG1 VAL A 27 7.858 0.390 5.289 1.00 0.00 C ATOM 328 CG2 VAL A 27 7.122 2.796 5.400 1.00 0.00 C ATOM 0 H VAL A 27 6.928 -0.543 3.190 1.00 0.00 H new ATOM 0 HA VAL A 27 6.014 2.202 2.907 1.00 0.00 H new ATOM 0 HB VAL A 27 5.868 1.073 4.990 1.00 0.00 H new ATOM 0 HG11 VAL A 27 7.807 0.384 6.378 1.00 0.00 H new ATOM 0 HG12 VAL A 27 7.601 -0.598 4.908 1.00 0.00 H new ATOM 0 HG13 VAL A 27 8.869 0.648 4.975 1.00 0.00 H new ATOM 0 HG21 VAL A 27 7.135 2.675 6.483 1.00 0.00 H new ATOM 0 HG22 VAL A 27 8.083 3.188 5.067 1.00 0.00 H new ATOM 0 HG23 VAL A 27 6.330 3.491 5.122 1.00 0.00 H new ATOM 338 N LEU A 28 7.914 3.212 1.685 1.00 0.00 N ATOM 339 CA LEU A 28 9.015 4.042 1.148 1.00 0.00 C ATOM 340 C LEU A 28 9.502 5.069 2.205 1.00 0.00 C ATOM 341 O LEU A 28 10.581 4.945 2.778 1.00 0.00 O ATOM 342 CB LEU A 28 8.579 4.732 -0.168 1.00 0.00 C ATOM 343 CG LEU A 28 8.479 3.789 -1.388 1.00 0.00 C ATOM 344 CD1 LEU A 28 7.314 2.796 -1.276 1.00 0.00 C ATOM 345 CD2 LEU A 28 8.291 4.618 -2.669 1.00 0.00 C ATOM 0 H LEU A 28 7.001 3.446 1.295 1.00 0.00 H new ATOM 0 HA LEU A 28 9.860 3.393 0.918 1.00 0.00 H new ATOM 0 HB2 LEU A 28 7.610 5.205 -0.011 1.00 0.00 H new ATOM 0 HB3 LEU A 28 9.288 5.527 -0.398 1.00 0.00 H new ATOM 0 HG LEU A 28 9.407 3.218 -1.421 1.00 0.00 H new ATOM 0 HD11 LEU A 28 7.292 2.159 -2.160 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.446 2.179 -0.387 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.375 3.344 -1.200 1.00 0.00 H new ATOM 0 HD21 LEU A 28 8.221 3.950 -3.528 1.00 0.00 H new ATOM 0 HD22 LEU A 28 7.377 5.206 -2.591 1.00 0.00 H new ATOM 0 HD23 LEU A 28 9.142 5.286 -2.798 1.00 0.00 H new ATOM 357 N ASN A 29 8.665 6.070 2.501 1.00 0.00 N ATOM 358 CA ASN A 29 8.685 6.862 3.742 1.00 0.00 C ATOM 359 C ASN A 29 7.441 6.534 4.611 1.00 0.00 C ATOM 360 O ASN A 29 6.397 6.203 4.046 1.00 0.00 O ATOM 361 CB ASN A 29 8.756 8.360 3.375 1.00 0.00 C ATOM 362 CG ASN A 29 7.583 8.811 2.504 1.00 0.00 C ATOM 363 OD1 ASN A 29 7.644 8.807 1.286 1.00 0.00 O ATOM 364 ND2 ASN A 29 6.469 9.195 3.092 1.00 0.00 N ATOM 0 H ASN A 29 7.927 6.364 1.861 1.00 0.00 H new ATOM 0 HA ASN A 29 9.563 6.610 4.337 1.00 0.00 H new ATOM 0 HB2 ASN A 29 8.773 8.953 4.289 1.00 0.00 H new ATOM 0 HB3 ASN A 29 9.690 8.557 2.849 1.00 0.00 H new ATOM 0 HD21 ASN A 29 5.669 9.485 2.529 1.00 0.00 H new ATOM 0 HD22 ASN A 29 6.406 9.203 4.110 1.00 0.00 H new ATOM 371 N PRO A 30 7.481 6.671 5.954 1.00 0.00 N ATOM 372 CA PRO A 30 6.275 6.552 6.783 1.00 0.00 C ATOM 373 C PRO A 30 5.155 7.502 6.306 1.00 0.00 C ATOM 374 O PRO A 30 5.425 8.491 5.625 1.00 0.00 O ATOM 375 CB PRO A 30 6.728 6.855 8.220 1.00 0.00 C ATOM 376 CG PRO A 30 7.952 7.745 8.010 1.00 0.00 C ATOM 377 CD PRO A 30 8.600 7.139 6.762 1.00 0.00 C ATOM 0 HA PRO A 30 5.839 5.555 6.714 1.00 0.00 H new ATOM 0 HB2 PRO A 30 5.951 7.364 8.790 1.00 0.00 H new ATOM 0 HB3 PRO A 30 6.979 5.945 8.765 1.00 0.00 H new ATOM 0 HG2 PRO A 30 7.673 8.787 7.856 1.00 0.00 H new ATOM 0 HG3 PRO A 30 8.624 7.719 8.868 1.00 0.00 H new ATOM 0 HD2 PRO A 30 9.194 7.879 6.225 1.00 0.00 H new ATOM 0 HD3 PRO A 30 9.271 6.320 7.022 1.00 0.00 H new ATOM 385 N TYR A 31 3.897 7.157 6.599 1.00 0.00 N ATOM 386 CA TYR A 31 2.678 7.758 6.020 1.00 0.00 C ATOM 387 C TYR A 31 2.347 7.242 4.593 1.00 0.00 C ATOM 388 O TYR A 31 1.193 6.923 4.305 1.00 0.00 O ATOM 389 CB TYR A 31 2.631 9.292 6.203 1.00 0.00 C ATOM 390 CG TYR A 31 2.667 9.706 7.671 1.00 0.00 C ATOM 391 CD1 TYR A 31 1.505 9.530 8.457 1.00 0.00 C ATOM 392 CD2 TYR A 31 3.895 10.022 8.301 1.00 0.00 C ATOM 393 CE1 TYR A 31 1.577 9.618 9.862 1.00 0.00 C ATOM 394 CE2 TYR A 31 3.962 10.112 9.709 1.00 0.00 C ATOM 395 CZ TYR A 31 2.809 9.892 10.484 1.00 0.00 C ATOM 396 OH TYR A 31 2.879 9.931 11.839 1.00 0.00 O ATOM 0 H TYR A 31 3.685 6.422 7.273 1.00 0.00 H new ATOM 0 HA TYR A 31 1.838 7.392 6.610 1.00 0.00 H new ATOM 0 HB2 TYR A 31 3.475 9.743 5.681 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.724 9.682 5.741 1.00 0.00 H new ATOM 0 HD1 TYR A 31 0.558 9.327 7.979 1.00 0.00 H new ATOM 0 HD2 TYR A 31 4.779 10.194 7.706 1.00 0.00 H new ATOM 0 HE1 TYR A 31 0.689 9.475 10.460 1.00 0.00 H new ATOM 0 HE2 TYR A 31 4.899 10.350 10.191 1.00 0.00 H new ATOM 0 HH TYR A 31 3.798 10.131 12.113 1.00 0.00 H new ATOM 406 N TYR A 32 3.345 7.059 3.720 1.00 0.00 N ATOM 407 CA TYR A 32 3.198 6.347 2.438 1.00 0.00 C ATOM 408 C TYR A 32 3.328 4.801 2.590 1.00 0.00 C ATOM 409 O TYR A 32 4.233 4.306 3.256 1.00 0.00 O ATOM 410 CB TYR A 32 4.215 6.920 1.429 1.00 0.00 C ATOM 411 CG TYR A 32 3.828 6.756 -0.034 1.00 0.00 C ATOM 412 CD1 TYR A 32 3.860 5.482 -0.647 1.00 0.00 C ATOM 413 CD2 TYR A 32 3.408 7.880 -0.785 1.00 0.00 C ATOM 414 CE1 TYR A 32 3.431 5.334 -1.982 1.00 0.00 C ATOM 415 CE2 TYR A 32 3.053 7.735 -2.144 1.00 0.00 C ATOM 416 CZ TYR A 32 3.080 6.462 -2.740 1.00 0.00 C ATOM 417 OH TYR A 32 2.782 6.315 -4.057 1.00 0.00 O ATOM 0 H TYR A 32 4.291 7.404 3.883 1.00 0.00 H new ATOM 0 HA TYR A 32 2.188 6.512 2.062 1.00 0.00 H new ATOM 0 HB2 TYR A 32 4.352 7.981 1.637 1.00 0.00 H new ATOM 0 HB3 TYR A 32 5.178 6.436 1.591 1.00 0.00 H new ATOM 0 HD1 TYR A 32 4.212 4.624 -0.094 1.00 0.00 H new ATOM 0 HD2 TYR A 32 3.359 8.852 -0.317 1.00 0.00 H new ATOM 0 HE1 TYR A 32 3.372 4.350 -2.423 1.00 0.00 H new ATOM 0 HE2 TYR A 32 2.762 8.599 -2.723 1.00 0.00 H new ATOM 0 HH TYR A 32 2.558 7.188 -4.441 1.00 0.00 H new ATOM 427 N SER A 33 2.437 4.017 1.962 1.00 0.00 N ATOM 428 CA SER A 33 2.542 2.543 1.868 1.00 0.00 C ATOM 429 C SER A 33 2.060 2.004 0.498 1.00 0.00 C ATOM 430 O SER A 33 0.868 2.061 0.180 1.00 0.00 O ATOM 431 CB SER A 33 1.835 1.867 3.053 1.00 0.00 C ATOM 432 OG SER A 33 2.179 0.494 3.118 1.00 0.00 O ATOM 0 H SER A 33 1.609 4.390 1.497 1.00 0.00 H new ATOM 0 HA SER A 33 3.599 2.283 1.930 1.00 0.00 H new ATOM 0 HB2 SER A 33 2.115 2.363 3.982 1.00 0.00 H new ATOM 0 HB3 SER A 33 0.755 1.973 2.949 1.00 0.00 H new ATOM 0 HG SER A 33 1.416 -0.049 2.829 1.00 0.00 H new ATOM 438 N GLN A 34 3.001 1.547 -0.332 1.00 0.00 N ATOM 439 CA GLN A 34 2.873 1.237 -1.762 1.00 0.00 C ATOM 440 C GLN A 34 2.552 -0.246 -2.063 1.00 0.00 C ATOM 441 O GLN A 34 2.842 -1.141 -1.276 1.00 0.00 O ATOM 442 CB GLN A 34 4.189 1.668 -2.448 1.00 0.00 C ATOM 443 CG GLN A 34 4.040 1.962 -3.955 1.00 0.00 C ATOM 444 CD GLN A 34 5.232 2.721 -4.535 1.00 0.00 C ATOM 445 OE1 GLN A 34 6.215 2.147 -4.965 1.00 0.00 O ATOM 446 NE2 GLN A 34 5.185 4.041 -4.583 1.00 0.00 N ATOM 0 H GLN A 34 3.948 1.369 0.003 1.00 0.00 H new ATOM 0 HA GLN A 34 2.017 1.786 -2.154 1.00 0.00 H new ATOM 0 HB2 GLN A 34 4.572 2.559 -1.950 1.00 0.00 H new ATOM 0 HB3 GLN A 34 4.932 0.882 -2.313 1.00 0.00 H new ATOM 0 HG2 GLN A 34 3.918 1.022 -4.493 1.00 0.00 H new ATOM 0 HG3 GLN A 34 3.132 2.543 -4.118 1.00 0.00 H new ATOM 0 HE21 GLN A 34 4.367 4.536 -4.226 1.00 0.00 H new ATOM 0 HE22 GLN A 34 5.966 4.565 -4.977 1.00 0.00 H new ATOM 455 N CYS A 35 1.953 -0.515 -3.220 1.00 0.00 N ATOM 456 CA CYS A 35 1.585 -1.852 -3.697 1.00 0.00 C ATOM 457 C CYS A 35 2.794 -2.639 -4.268 1.00 0.00 C ATOM 458 O CYS A 35 2.791 -2.994 -5.441 1.00 0.00 O ATOM 459 CB CYS A 35 0.442 -1.653 -4.707 1.00 0.00 C ATOM 460 SG CYS A 35 -0.485 -3.119 -5.201 1.00 0.00 S ATOM 0 H CYS A 35 1.699 0.220 -3.880 1.00 0.00 H new ATOM 0 HA CYS A 35 1.247 -2.481 -2.873 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -0.261 -0.935 -4.285 1.00 0.00 H new ATOM 0 HB3 CYS A 35 0.860 -1.199 -5.605 1.00 0.00 H new ATOM 465 N LEU A 36 3.815 -2.902 -3.443 1.00 0.00 N ATOM 466 CA LEU A 36 4.907 -3.858 -3.700 1.00 0.00 C ATOM 467 C LEU A 36 4.876 -5.019 -2.670 1.00 0.00 C ATOM 468 O LEU A 36 4.931 -4.741 -1.448 1.00 0.00 O ATOM 469 CB LEU A 36 6.290 -3.169 -3.719 1.00 0.00 C ATOM 470 CG LEU A 36 6.691 -2.510 -5.055 1.00 0.00 C ATOM 471 CD1 LEU A 36 5.969 -1.177 -5.292 1.00 0.00 C ATOM 472 CD2 LEU A 36 8.206 -2.249 -5.063 1.00 0.00 C ATOM 473 OXT LEU A 36 4.770 -6.182 -3.120 1.00 0.00 O ATOM 0 H LEU A 36 3.910 -2.437 -2.540 1.00 0.00 H new ATOM 0 HA LEU A 36 4.745 -4.275 -4.694 1.00 0.00 H new ATOM 0 HB2 LEU A 36 6.306 -2.407 -2.940 1.00 0.00 H new ATOM 0 HB3 LEU A 36 7.047 -3.908 -3.458 1.00 0.00 H new ATOM 0 HG LEU A 36 6.404 -3.198 -5.850 1.00 0.00 H new ATOM 0 HD11 LEU A 36 6.287 -0.755 -6.246 1.00 0.00 H new ATOM 0 HD12 LEU A 36 4.892 -1.345 -5.311 1.00 0.00 H new ATOM 0 HD13 LEU A 36 6.214 -0.483 -4.488 1.00 0.00 H new ATOM 0 HD21 LEU A 36 8.490 -1.783 -6.007 1.00 0.00 H new ATOM 0 HD22 LEU A 36 8.465 -1.585 -4.238 1.00 0.00 H new ATOM 0 HD23 LEU A 36 8.738 -3.193 -4.950 1.00 0.00 H new