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= 0.166 USER MOD Set 1.2: A 34 GLN : amide:sc= 0.132 X(o=0.3,f=0.075) USER MOD Set 2.1: A 13 TYR OH : rot -137:sc= 0.923 USER MOD Set 2.2: A 17 THR OG1 : rot -45:sc= 2.05 USER MOD Set 3.1: A 7 GLN : amide:sc= 1.23 K(o=2,f=-3.7!) USER MOD Set 3.2: A 14 SER OG : rot 82:sc= 0.776 USER MOD Single : A 21 SER OG : rot 180:sc= 0.264 USER MOD Single : A 23 THR OG1 : rot -154:sc= 1.26 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= -1.07 K(o=-1.1,f=-3.5!) USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot -112:sc= 1.44 USER MOD ----------------------------------------------------------------- ATOM 72 N GLY A 6 1.309 2.026 -7.018 1.00 0.00 N ATOM 73 CA GLY A 6 0.571 3.044 -6.249 1.00 0.00 C ATOM 74 C GLY A 6 0.329 2.705 -4.758 1.00 0.00 C ATOM 75 O GLY A 6 0.893 1.759 -4.212 1.00 0.00 O ATOM 0 HA2 GLY A 6 1.118 3.985 -6.306 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -0.394 3.207 -6.728 1.00 0.00 H new ATOM 79 N GLN A 7 -0.481 3.522 -4.071 1.00 0.00 N ATOM 80 CA GLN A 7 -0.755 3.395 -2.628 1.00 0.00 C ATOM 81 C GLN A 7 -1.718 2.226 -2.287 1.00 0.00 C ATOM 82 O GLN A 7 -2.885 2.252 -2.671 1.00 0.00 O ATOM 83 CB GLN A 7 -1.279 4.742 -2.080 1.00 0.00 C ATOM 84 CG GLN A 7 -1.424 4.698 -0.539 1.00 0.00 C ATOM 85 CD GLN A 7 -2.007 5.958 0.104 1.00 0.00 C ATOM 86 OE1 GLN A 7 -2.955 6.557 -0.379 1.00 0.00 O ATOM 87 NE2 GLN A 7 -1.513 6.360 1.259 1.00 0.00 N ATOM 0 H GLN A 7 -0.973 4.302 -4.506 1.00 0.00 H new ATOM 0 HA GLN A 7 0.185 3.146 -2.136 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -0.596 5.543 -2.361 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -2.243 4.972 -2.533 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -2.057 3.851 -0.275 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -0.442 4.510 -0.104 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -0.721 5.869 1.674 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -1.923 7.162 1.737 1.00 0.00 H new ATOM 96 N CYS A 8 -1.247 1.233 -1.523 1.00 0.00 N ATOM 97 CA CYS A 8 -1.997 0.014 -1.143 1.00 0.00 C ATOM 98 C CYS A 8 -2.685 0.074 0.247 1.00 0.00 C ATOM 99 O CYS A 8 -3.741 -0.524 0.449 1.00 0.00 O ATOM 100 CB CYS A 8 -1.054 -1.196 -1.271 1.00 0.00 C ATOM 101 SG CYS A 8 0.506 -1.085 -0.354 1.00 0.00 S ATOM 0 H CYS A 8 -0.303 1.250 -1.136 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.836 -0.080 -1.833 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.588 -2.085 -0.935 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.823 -1.342 -2.326 1.00 0.00 H new ATOM 106 N GLY A 9 -2.071 0.763 1.220 1.00 0.00 N ATOM 107 CA GLY A 9 -2.584 0.867 2.596 1.00 0.00 C ATOM 108 C GLY A 9 -1.583 1.457 3.603 1.00 0.00 C ATOM 109 O GLY A 9 -0.902 0.730 4.317 1.00 0.00 O ATOM 0 H GLY A 9 -1.197 1.268 1.074 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -3.482 1.485 2.590 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -2.881 -0.125 2.936 1.00 0.00 H new ATOM 113 N GLY A 10 -1.469 2.787 3.645 1.00 0.00 N ATOM 114 CA GLY A 10 -0.669 3.518 4.638 1.00 0.00 C ATOM 115 C GLY A 10 -1.411 3.869 5.950 1.00 0.00 C ATOM 116 O GLY A 10 -2.340 3.176 6.353 1.00 0.00 O ATOM 0 H GLY A 10 -1.938 3.400 2.978 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.209 2.921 4.884 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.310 4.442 4.184 1.00 0.00 H new ATOM 120 N ILE A 11 -1.036 4.972 6.603 1.00 0.00 N ATOM 121 CA ILE A 11 -1.685 5.551 7.795 1.00 0.00 C ATOM 122 C ILE A 11 -2.325 6.900 7.386 1.00 0.00 C ATOM 123 O ILE A 11 -1.616 7.861 7.115 1.00 0.00 O ATOM 124 CB ILE A 11 -0.668 5.682 8.963 1.00 0.00 C ATOM 125 CG1 ILE A 11 0.063 4.346 9.238 1.00 0.00 C ATOM 126 CG2 ILE A 11 -1.366 6.171 10.246 1.00 0.00 C ATOM 127 CD1 ILE A 11 1.225 4.463 10.236 1.00 0.00 C ATOM 0 H ILE A 11 -0.229 5.519 6.303 1.00 0.00 H new ATOM 0 HA ILE A 11 -2.474 4.898 8.167 1.00 0.00 H new ATOM 0 HB ILE A 11 0.075 6.419 8.660 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -0.657 3.621 9.618 1.00 0.00 H new ATOM 0 HG13 ILE A 11 0.445 3.952 8.296 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -0.634 6.255 11.049 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -1.819 7.146 10.065 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -2.140 5.459 10.533 1.00 0.00 H new ATOM 0 HD11 ILE A 11 1.685 3.485 10.375 1.00 0.00 H new ATOM 0 HD12 ILE A 11 1.967 5.162 9.850 1.00 0.00 H new ATOM 0 HD13 ILE A 11 0.848 4.826 11.192 1.00 0.00 H new ATOM 139 N GLY A 12 -3.655 6.958 7.229 1.00 0.00 N ATOM 140 CA GLY A 12 -4.316 8.008 6.428 1.00 0.00 C ATOM 141 C GLY A 12 -4.141 7.792 4.903 1.00 0.00 C ATOM 142 O GLY A 12 -3.296 8.415 4.267 1.00 0.00 O ATOM 0 H GLY A 12 -4.300 6.288 7.647 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -5.379 8.029 6.669 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -3.908 8.981 6.703 1.00 0.00 H new ATOM 146 N TYR A 13 -4.917 6.868 4.324 1.00 0.00 N ATOM 147 CA TYR A 13 -4.674 6.225 3.017 1.00 0.00 C ATOM 148 C TYR A 13 -5.857 6.280 2.015 1.00 0.00 C ATOM 149 O TYR A 13 -7.025 6.309 2.402 1.00 0.00 O ATOM 150 CB TYR A 13 -4.251 4.767 3.276 1.00 0.00 C ATOM 151 CG TYR A 13 -5.196 3.961 4.159 1.00 0.00 C ATOM 152 CD1 TYR A 13 -5.103 4.072 5.566 1.00 0.00 C ATOM 153 CD2 TYR A 13 -6.196 3.138 3.593 1.00 0.00 C ATOM 154 CE1 TYR A 13 -5.980 3.352 6.401 1.00 0.00 C ATOM 155 CE2 TYR A 13 -7.035 2.377 4.434 1.00 0.00 C ATOM 156 CZ TYR A 13 -6.906 2.462 5.831 1.00 0.00 C ATOM 157 OH TYR A 13 -7.662 1.670 6.631 1.00 0.00 O ATOM 0 H TYR A 13 -5.770 6.530 4.769 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.888 6.798 2.526 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.154 4.258 2.317 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.263 4.769 3.737 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.353 4.714 6.004 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.317 3.092 2.521 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -5.941 3.483 7.472 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -7.780 1.726 4.002 1.00 0.00 H new ATOM 0 HH TYR A 13 -7.697 0.765 6.257 1.00 0.00 H new ATOM 167 N SER A 14 -5.565 6.255 0.708 1.00 0.00 N ATOM 168 CA SER A 14 -6.562 6.423 -0.368 1.00 0.00 C ATOM 169 C SER A 14 -7.458 5.186 -0.646 1.00 0.00 C ATOM 170 O SER A 14 -7.483 4.671 -1.763 1.00 0.00 O ATOM 171 CB SER A 14 -5.850 6.912 -1.649 1.00 0.00 C ATOM 172 OG SER A 14 -5.092 8.087 -1.402 1.00 0.00 O ATOM 0 H SER A 14 -4.617 6.116 0.359 1.00 0.00 H new ATOM 0 HA SER A 14 -7.269 7.174 -0.015 1.00 0.00 H new ATOM 0 HB2 SER A 14 -5.195 6.127 -2.026 1.00 0.00 H new ATOM 0 HB3 SER A 14 -6.589 7.110 -2.425 1.00 0.00 H new ATOM 0 HG SER A 14 -4.227 7.842 -1.011 1.00 0.00 H new ATOM 178 N GLY A 15 -8.242 4.741 0.343 1.00 0.00 N ATOM 179 CA GLY A 15 -9.356 3.786 0.179 1.00 0.00 C ATOM 180 C GLY A 15 -9.166 2.419 0.881 1.00 0.00 C ATOM 181 O GLY A 15 -9.206 2.380 2.110 1.00 0.00 O ATOM 0 H GLY A 15 -8.119 5.041 1.310 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -10.267 4.248 0.560 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -9.508 3.611 -0.886 1.00 0.00 H new ATOM 185 N PRO A 16 -9.028 1.281 0.163 1.00 0.00 N ATOM 186 CA PRO A 16 -8.747 -0.024 0.785 1.00 0.00 C ATOM 187 C PRO A 16 -7.401 -0.108 1.541 1.00 0.00 C ATOM 188 O PRO A 16 -6.547 0.764 1.421 1.00 0.00 O ATOM 189 CB PRO A 16 -8.814 -1.058 -0.353 1.00 0.00 C ATOM 190 CG PRO A 16 -9.666 -0.368 -1.414 1.00 0.00 C ATOM 191 CD PRO A 16 -9.273 1.103 -1.263 1.00 0.00 C ATOM 0 HA PRO A 16 -9.485 -0.210 1.565 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -7.822 -1.302 -0.732 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -9.267 -1.992 -0.020 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -9.449 -0.744 -2.414 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -10.731 -0.522 -1.240 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -8.384 1.337 -1.849 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -10.068 1.762 -1.613 1.00 0.00 H new ATOM 199 N THR A 17 -7.218 -1.191 2.308 1.00 0.00 N ATOM 200 CA THR A 17 -6.015 -1.459 3.132 1.00 0.00 C ATOM 201 C THR A 17 -5.302 -2.753 2.675 1.00 0.00 C ATOM 202 O THR A 17 -5.083 -3.664 3.469 1.00 0.00 O ATOM 203 CB THR A 17 -6.404 -1.544 4.635 1.00 0.00 C ATOM 204 OG1 THR A 17 -7.359 -0.570 5.012 1.00 0.00 O ATOM 205 CG2 THR A 17 -5.198 -1.343 5.558 1.00 0.00 C ATOM 0 H THR A 17 -7.918 -1.930 2.380 1.00 0.00 H new ATOM 0 HA THR A 17 -5.317 -0.633 2.998 1.00 0.00 H new ATOM 0 HB THR A 17 -6.819 -2.545 4.747 1.00 0.00 H new ATOM 0 HG1 THR A 17 -7.109 0.298 4.631 1.00 0.00 H new ATOM 0 HG21 THR A 17 -5.520 -1.411 6.597 1.00 0.00 H new ATOM 0 HG22 THR A 17 -4.454 -2.114 5.357 1.00 0.00 H new ATOM 0 HG23 THR A 17 -4.761 -0.361 5.377 1.00 0.00 H new ATOM 213 N VAL A 18 -5.013 -2.892 1.375 1.00 0.00 N ATOM 214 CA VAL A 18 -4.635 -4.169 0.736 1.00 0.00 C ATOM 215 C VAL A 18 -4.173 -4.010 -0.734 1.00 0.00 C ATOM 216 O VAL A 18 -4.544 -3.066 -1.425 1.00 0.00 O ATOM 217 CB VAL A 18 -5.785 -5.210 0.870 1.00 0.00 C ATOM 218 CG1 VAL A 18 -7.080 -4.757 0.174 1.00 0.00 C ATOM 219 CG2 VAL A 18 -5.402 -6.617 0.374 1.00 0.00 C ATOM 0 H VAL A 18 -5.034 -2.109 0.722 1.00 0.00 H new ATOM 0 HA VAL A 18 -3.764 -4.542 1.274 1.00 0.00 H new ATOM 0 HB VAL A 18 -5.966 -5.272 1.943 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -7.847 -5.521 0.300 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -7.423 -3.822 0.617 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -6.889 -4.606 -0.888 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -6.251 -7.290 0.497 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -5.127 -6.569 -0.680 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.557 -6.989 0.953 1.00 0.00 H new ATOM 229 N CYS A 19 -3.370 -4.966 -1.216 1.00 0.00 N ATOM 230 CA CYS A 19 -2.810 -5.045 -2.578 1.00 0.00 C ATOM 231 C CYS A 19 -3.629 -5.971 -3.531 1.00 0.00 C ATOM 232 O CYS A 19 -4.667 -6.537 -3.173 1.00 0.00 O ATOM 233 CB CYS A 19 -1.334 -5.467 -2.401 1.00 0.00 C ATOM 234 SG CYS A 19 -0.291 -5.598 -3.875 1.00 0.00 S ATOM 0 H CYS A 19 -3.075 -5.751 -0.636 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.870 -4.082 -3.085 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.864 -4.753 -1.725 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -1.324 -6.435 -1.900 1.00 0.00 H new ATOM 239 N ALA A 20 -3.197 -6.133 -4.783 1.00 0.00 N ATOM 240 CA ALA A 20 -3.689 -7.137 -5.727 1.00 0.00 C ATOM 241 C ALA A 20 -3.393 -8.598 -5.309 1.00 0.00 C ATOM 242 O ALA A 20 -4.338 -9.303 -4.953 1.00 0.00 O ATOM 243 CB ALA A 20 -3.188 -6.823 -7.143 1.00 0.00 C ATOM 0 H ALA A 20 -2.466 -5.545 -5.182 1.00 0.00 H new ATOM 0 HA ALA A 20 -4.777 -7.070 -5.717 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -3.561 -7.577 -7.836 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -3.549 -5.840 -7.447 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -2.098 -6.828 -7.153 1.00 0.00 H new ATOM 249 N SER A 21 -2.130 -9.046 -5.401 1.00 0.00 N ATOM 250 CA SER A 21 -1.612 -10.397 -5.075 1.00 0.00 C ATOM 251 C SER A 21 -0.123 -10.610 -5.473 1.00 0.00 C ATOM 252 O SER A 21 0.502 -9.737 -6.070 1.00 0.00 O ATOM 253 CB SER A 21 -2.473 -11.504 -5.715 1.00 0.00 C ATOM 254 OG SER A 21 -2.105 -12.777 -5.204 1.00 0.00 O ATOM 0 H SER A 21 -1.384 -8.432 -5.729 1.00 0.00 H new ATOM 0 HA SER A 21 -1.672 -10.465 -3.989 1.00 0.00 H new ATOM 0 HB2 SER A 21 -3.527 -11.315 -5.513 1.00 0.00 H new ATOM 0 HB3 SER A 21 -2.348 -11.490 -6.798 1.00 0.00 H new ATOM 0 HG SER A 21 -2.661 -13.469 -5.618 1.00 0.00 H new ATOM 260 N GLY A 22 0.440 -11.777 -5.135 1.00 0.00 N ATOM 261 CA GLY A 22 1.883 -12.065 -5.131 1.00 0.00 C ATOM 262 C GLY A 22 2.653 -11.191 -4.122 1.00 0.00 C ATOM 263 O GLY A 22 2.932 -11.619 -3.004 1.00 0.00 O ATOM 0 H GLY A 22 -0.118 -12.580 -4.845 1.00 0.00 H new ATOM 0 HA2 GLY A 22 2.040 -13.117 -4.891 1.00 0.00 H new ATOM 0 HA3 GLY A 22 2.286 -11.902 -6.131 1.00 0.00 H new ATOM 267 N THR A 23 2.940 -9.946 -4.499 1.00 0.00 N ATOM 268 CA THR A 23 3.559 -8.920 -3.640 1.00 0.00 C ATOM 269 C THR A 23 2.694 -8.522 -2.418 1.00 0.00 C ATOM 270 O THR A 23 1.466 -8.461 -2.503 1.00 0.00 O ATOM 271 CB THR A 23 3.848 -7.659 -4.474 1.00 0.00 C ATOM 272 OG1 THR A 23 4.654 -7.972 -5.590 1.00 0.00 O ATOM 273 CG2 THR A 23 4.588 -6.590 -3.680 1.00 0.00 C ATOM 0 H THR A 23 2.744 -9.606 -5.440 1.00 0.00 H new ATOM 0 HA THR A 23 4.476 -9.361 -3.250 1.00 0.00 H new ATOM 0 HB THR A 23 2.873 -7.278 -4.780 1.00 0.00 H new ATOM 0 HG1 THR A 23 5.165 -7.179 -5.857 1.00 0.00 H new ATOM 0 HG21 THR A 23 4.766 -5.723 -4.316 1.00 0.00 H new ATOM 0 HG22 THR A 23 3.986 -6.293 -2.821 1.00 0.00 H new ATOM 0 HG23 THR A 23 5.542 -6.989 -3.334 1.00 0.00 H new ATOM 281 N THR A 24 3.330 -8.186 -1.286 1.00 0.00 N ATOM 282 CA THR A 24 2.718 -7.573 -0.086 1.00 0.00 C ATOM 283 C THR A 24 2.895 -6.032 0.020 1.00 0.00 C ATOM 284 O THR A 24 3.764 -5.421 -0.593 1.00 0.00 O ATOM 285 CB THR A 24 3.250 -8.240 1.196 1.00 0.00 C ATOM 286 OG1 THR A 24 4.605 -7.908 1.389 1.00 0.00 O ATOM 287 CG2 THR A 24 3.146 -9.766 1.141 1.00 0.00 C ATOM 0 H THR A 24 4.332 -8.339 -1.172 1.00 0.00 H new ATOM 0 HA THR A 24 1.648 -7.749 -0.196 1.00 0.00 H new ATOM 0 HB THR A 24 2.634 -7.872 2.017 1.00 0.00 H new ATOM 0 HG1 THR A 24 4.933 -8.336 2.207 1.00 0.00 H new ATOM 0 HG21 THR A 24 3.533 -10.191 2.067 1.00 0.00 H new ATOM 0 HG22 THR A 24 2.102 -10.055 1.018 1.00 0.00 H new ATOM 0 HG23 THR A 24 3.728 -10.140 0.299 1.00 0.00 H new ATOM 295 N CYS A 25 2.037 -5.365 0.799 1.00 0.00 N ATOM 296 CA CYS A 25 2.003 -3.898 0.956 1.00 0.00 C ATOM 297 C CYS A 25 3.213 -3.348 1.777 1.00 0.00 C ATOM 298 O CYS A 25 3.283 -3.589 2.981 1.00 0.00 O ATOM 299 CB CYS A 25 0.619 -3.570 1.554 1.00 0.00 C ATOM 300 SG CYS A 25 0.112 -1.843 1.614 1.00 0.00 S ATOM 0 H CYS A 25 1.325 -5.839 1.355 1.00 0.00 H new ATOM 0 HA CYS A 25 2.121 -3.389 -0.001 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.130 -4.118 0.983 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.593 -3.961 2.571 1.00 0.00 H new ATOM 305 N GLN A 26 4.185 -2.656 1.145 1.00 0.00 N ATOM 306 CA GLN A 26 5.518 -2.320 1.714 1.00 0.00 C ATOM 307 C GLN A 26 5.710 -0.803 2.028 1.00 0.00 C ATOM 308 O GLN A 26 5.130 0.071 1.384 1.00 0.00 O ATOM 309 CB GLN A 26 6.637 -2.952 0.838 1.00 0.00 C ATOM 310 CG GLN A 26 7.532 -1.968 0.048 1.00 0.00 C ATOM 311 CD GLN A 26 8.601 -1.261 0.882 1.00 0.00 C ATOM 312 OE1 GLN A 26 8.776 -0.057 0.826 1.00 0.00 O ATOM 313 NE2 GLN A 26 9.340 -1.978 1.703 1.00 0.00 N ATOM 0 H GLN A 26 4.065 -2.303 0.196 1.00 0.00 H new ATOM 0 HA GLN A 26 5.589 -2.771 2.704 1.00 0.00 H new ATOM 0 HB2 GLN A 26 7.277 -3.553 1.484 1.00 0.00 H new ATOM 0 HB3 GLN A 26 6.170 -3.634 0.128 1.00 0.00 H new ATOM 0 HG2 GLN A 26 8.022 -2.513 -0.759 1.00 0.00 H new ATOM 0 HG3 GLN A 26 6.897 -1.214 -0.417 1.00 0.00 H new ATOM 0 HE21 GLN A 26 9.205 -2.987 1.761 1.00 0.00 H new ATOM 0 HE22 GLN A 26 10.047 -1.524 2.281 1.00 0.00 H new ATOM 322 N VAL A 27 6.492 -0.461 3.061 1.00 0.00 N ATOM 323 CA VAL A 27 6.561 0.889 3.655 1.00 0.00 C ATOM 324 C VAL A 27 7.764 1.763 3.193 1.00 0.00 C ATOM 325 O VAL A 27 8.885 1.585 3.657 1.00 0.00 O ATOM 326 CB VAL A 27 6.445 0.779 5.195 1.00 0.00 C ATOM 327 CG1 VAL A 27 7.483 -0.147 5.856 1.00 0.00 C ATOM 328 CG2 VAL A 27 6.473 2.167 5.867 1.00 0.00 C ATOM 0 H VAL A 27 7.111 -1.129 3.521 1.00 0.00 H new ATOM 0 HA VAL A 27 5.707 1.445 3.267 1.00 0.00 H new ATOM 0 HB VAL A 27 5.474 0.311 5.359 1.00 0.00 H new ATOM 0 HG11 VAL A 27 7.324 -0.161 6.934 1.00 0.00 H new ATOM 0 HG12 VAL A 27 7.374 -1.157 5.460 1.00 0.00 H new ATOM 0 HG13 VAL A 27 8.487 0.220 5.642 1.00 0.00 H new ATOM 0 HG21 VAL A 27 6.389 2.050 6.947 1.00 0.00 H new ATOM 0 HG22 VAL A 27 7.411 2.668 5.628 1.00 0.00 H new ATOM 0 HG23 VAL A 27 5.638 2.765 5.501 1.00 0.00 H new ATOM 338 N LEU A 28 7.517 2.786 2.357 1.00 0.00 N ATOM 339 CA LEU A 28 8.489 3.855 2.034 1.00 0.00 C ATOM 340 C LEU A 28 8.691 4.803 3.242 1.00 0.00 C ATOM 341 O LEU A 28 9.773 4.924 3.807 1.00 0.00 O ATOM 342 CB LEU A 28 8.017 4.662 0.799 1.00 0.00 C ATOM 343 CG LEU A 28 8.291 3.985 -0.558 1.00 0.00 C ATOM 344 CD1 LEU A 28 7.477 2.700 -0.738 1.00 0.00 C ATOM 345 CD2 LEU A 28 7.954 4.963 -1.695 1.00 0.00 C ATOM 0 H LEU A 28 6.624 2.899 1.877 1.00 0.00 H new ATOM 0 HA LEU A 28 9.444 3.383 1.803 1.00 0.00 H new ATOM 0 HB2 LEU A 28 6.946 4.844 0.889 1.00 0.00 H new ATOM 0 HB3 LEU A 28 8.508 5.635 0.809 1.00 0.00 H new ATOM 0 HG LEU A 28 9.347 3.716 -0.585 1.00 0.00 H new ATOM 0 HD11 LEU A 28 7.704 2.259 -1.709 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.734 1.993 0.051 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.413 2.933 -0.685 1.00 0.00 H new ATOM 0 HD21 LEU A 28 8.148 4.485 -2.655 1.00 0.00 H new ATOM 0 HD22 LEU A 28 6.902 5.243 -1.634 1.00 0.00 H new ATOM 0 HD23 LEU A 28 8.573 5.855 -1.603 1.00 0.00 H new ATOM 357 N ASN A 29 7.609 5.486 3.632 1.00 0.00 N ATOM 358 CA ASN A 29 7.446 6.216 4.896 1.00 0.00 C ATOM 359 C ASN A 29 6.095 5.822 5.545 1.00 0.00 C ATOM 360 O ASN A 29 5.124 5.606 4.814 1.00 0.00 O ATOM 361 CB ASN A 29 7.515 7.734 4.632 1.00 0.00 C ATOM 362 CG ASN A 29 8.927 8.220 4.309 1.00 0.00 C ATOM 363 OD1 ASN A 29 9.604 8.799 5.141 1.00 0.00 O ATOM 364 ND2 ASN A 29 9.404 8.031 3.097 1.00 0.00 N ATOM 0 H ASN A 29 6.778 5.548 3.043 1.00 0.00 H new ATOM 0 HA ASN A 29 8.250 5.954 5.584 1.00 0.00 H new ATOM 0 HB2 ASN A 29 6.852 7.984 3.803 1.00 0.00 H new ATOM 0 HB3 ASN A 29 7.145 8.267 5.508 1.00 0.00 H new ATOM 0 HD21 ASN A 29 10.336 8.368 2.857 1.00 0.00 H new ATOM 0 HD22 ASN A 29 8.841 7.547 2.397 1.00 0.00 H new ATOM 371 N PRO A 30 6.006 5.724 6.889 1.00 0.00 N ATOM 372 CA PRO A 30 4.876 5.115 7.604 1.00 0.00 C ATOM 373 C PRO A 30 3.477 5.500 7.081 1.00 0.00 C ATOM 374 O PRO A 30 2.615 4.646 6.893 1.00 0.00 O ATOM 375 CB PRO A 30 5.089 5.440 9.096 1.00 0.00 C ATOM 376 CG PRO A 30 6.250 6.435 9.135 1.00 0.00 C ATOM 377 CD PRO A 30 7.018 6.156 7.843 1.00 0.00 C ATOM 0 HA PRO A 30 4.876 4.039 7.429 1.00 0.00 H new ATOM 0 HB2 PRO A 30 4.189 5.869 9.537 1.00 0.00 H new ATOM 0 HB3 PRO A 30 5.324 4.540 9.664 1.00 0.00 H new ATOM 0 HG2 PRO A 30 5.893 7.464 9.173 1.00 0.00 H new ATOM 0 HG3 PRO A 30 6.877 6.283 10.013 1.00 0.00 H new ATOM 0 HD2 PRO A 30 7.536 7.048 7.492 1.00 0.00 H new ATOM 0 HD3 PRO A 30 7.774 5.386 7.992 1.00 0.00 H new ATOM 385 N TYR A 31 3.255 6.786 6.799 1.00 0.00 N ATOM 386 CA TYR A 31 1.971 7.297 6.308 1.00 0.00 C ATOM 387 C TYR A 31 1.498 6.741 4.933 1.00 0.00 C ATOM 388 O TYR A 31 0.301 6.556 4.740 1.00 0.00 O ATOM 389 CB TYR A 31 1.954 8.834 6.420 1.00 0.00 C ATOM 390 CG TYR A 31 1.960 9.330 7.868 1.00 0.00 C ATOM 391 CD1 TYR A 31 3.176 9.448 8.583 1.00 0.00 C ATOM 392 CD2 TYR A 31 0.738 9.456 8.568 1.00 0.00 C ATOM 393 CE1 TYR A 31 3.160 9.591 9.989 1.00 0.00 C ATOM 394 CE2 TYR A 31 0.724 9.528 9.977 1.00 0.00 C ATOM 395 CZ TYR A 31 1.937 9.586 10.683 1.00 0.00 C ATOM 396 OH TYR A 31 1.924 9.638 12.039 1.00 0.00 O ATOM 0 H TYR A 31 3.967 7.509 6.906 1.00 0.00 H new ATOM 0 HA TYR A 31 1.199 6.895 6.964 1.00 0.00 H new ATOM 0 HB2 TYR A 31 2.821 9.240 5.899 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.069 9.220 5.914 1.00 0.00 H new ATOM 0 HD1 TYR A 31 4.117 9.429 8.053 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -0.192 9.497 8.020 1.00 0.00 H new ATOM 0 HE1 TYR A 31 4.087 9.704 10.531 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -0.215 9.538 10.510 1.00 0.00 H new ATOM 0 HH TYR A 31 0.997 9.627 12.358 1.00 0.00 H new ATOM 406 N TYR A 32 2.393 6.436 3.983 1.00 0.00 N ATOM 407 CA TYR A 32 2.072 6.016 2.598 1.00 0.00 C ATOM 408 C TYR A 32 2.888 4.771 2.151 1.00 0.00 C ATOM 409 O TYR A 32 3.960 4.868 1.557 1.00 0.00 O ATOM 410 CB TYR A 32 2.101 7.262 1.668 1.00 0.00 C ATOM 411 CG TYR A 32 2.385 7.127 0.167 1.00 0.00 C ATOM 412 CD1 TYR A 32 2.103 5.950 -0.572 1.00 0.00 C ATOM 413 CD2 TYR A 32 2.989 8.221 -0.498 1.00 0.00 C ATOM 414 CE1 TYR A 32 2.490 5.846 -1.927 1.00 0.00 C ATOM 415 CE2 TYR A 32 3.436 8.090 -1.830 1.00 0.00 C ATOM 416 CZ TYR A 32 3.202 6.896 -2.535 1.00 0.00 C ATOM 417 OH TYR A 32 3.681 6.749 -3.799 1.00 0.00 O ATOM 0 H TYR A 32 3.397 6.474 4.157 1.00 0.00 H new ATOM 0 HA TYR A 32 1.053 5.636 2.533 1.00 0.00 H new ATOM 0 HB2 TYR A 32 1.134 7.755 1.766 1.00 0.00 H new ATOM 0 HB3 TYR A 32 2.848 7.944 2.073 1.00 0.00 H new ATOM 0 HD1 TYR A 32 1.589 5.128 -0.096 1.00 0.00 H new ATOM 0 HD2 TYR A 32 3.109 9.162 0.018 1.00 0.00 H new ATOM 0 HE1 TYR A 32 2.240 4.962 -2.495 1.00 0.00 H new ATOM 0 HE2 TYR A 32 3.958 8.906 -2.308 1.00 0.00 H new ATOM 0 HH TYR A 32 4.148 7.567 -4.069 1.00 0.00 H new ATOM 427 N SER A 33 2.316 3.583 2.403 1.00 0.00 N ATOM 428 CA SER A 33 2.754 2.269 1.895 1.00 0.00 C ATOM 429 C SER A 33 2.346 1.966 0.425 1.00 0.00 C ATOM 430 O SER A 33 1.246 2.314 -0.019 1.00 0.00 O ATOM 431 CB SER A 33 2.224 1.178 2.836 1.00 0.00 C ATOM 432 OG SER A 33 2.528 -0.105 2.329 1.00 0.00 O ATOM 0 H SER A 33 1.491 3.507 2.998 1.00 0.00 H new ATOM 0 HA SER A 33 3.844 2.287 1.880 1.00 0.00 H new ATOM 0 HB2 SER A 33 2.665 1.298 3.826 1.00 0.00 H new ATOM 0 HB3 SER A 33 1.145 1.283 2.953 1.00 0.00 H new ATOM 0 HG SER A 33 1.700 -0.554 2.057 1.00 0.00 H new ATOM 438 N GLN A 34 3.247 1.309 -0.313 1.00 0.00 N ATOM 439 CA GLN A 34 3.243 1.023 -1.756 1.00 0.00 C ATOM 440 C GLN A 34 3.568 -0.482 -2.022 1.00 0.00 C ATOM 441 O GLN A 34 4.366 -1.078 -1.298 1.00 0.00 O ATOM 442 CB GLN A 34 4.292 1.984 -2.360 1.00 0.00 C ATOM 443 CG GLN A 34 4.245 2.207 -3.879 1.00 0.00 C ATOM 444 CD GLN A 34 5.369 3.143 -4.336 1.00 0.00 C ATOM 445 OE1 GLN A 34 6.514 2.757 -4.482 1.00 0.00 O ATOM 446 NE2 GLN A 34 5.119 4.417 -4.567 1.00 0.00 N ATOM 0 H GLN A 34 4.083 0.925 0.128 1.00 0.00 H new ATOM 0 HA GLN A 34 2.268 1.184 -2.216 1.00 0.00 H new ATOM 0 HB2 GLN A 34 4.183 2.953 -1.873 1.00 0.00 H new ATOM 0 HB3 GLN A 34 5.282 1.608 -2.104 1.00 0.00 H new ATOM 0 HG2 GLN A 34 4.334 1.250 -4.393 1.00 0.00 H new ATOM 0 HG3 GLN A 34 3.280 2.630 -4.158 1.00 0.00 H new ATOM 0 HE21 GLN A 34 4.172 4.779 -4.456 1.00 0.00 H new ATOM 0 HE22 GLN A 34 5.873 5.040 -4.857 1.00 0.00 H new ATOM 455 N CYS A 35 2.934 -1.135 -3.006 1.00 0.00 N ATOM 456 CA CYS A 35 3.107 -2.584 -3.268 1.00 0.00 C ATOM 457 C CYS A 35 4.074 -2.879 -4.451 1.00 0.00 C ATOM 458 O CYS A 35 3.701 -2.688 -5.607 1.00 0.00 O ATOM 459 CB CYS A 35 1.717 -3.223 -3.446 1.00 0.00 C ATOM 460 SG CYS A 35 1.669 -5.018 -3.221 1.00 0.00 S ATOM 0 H CYS A 35 2.285 -0.679 -3.647 1.00 0.00 H new ATOM 0 HA CYS A 35 3.596 -3.042 -2.408 1.00 0.00 H new ATOM 0 HB2 CYS A 35 1.029 -2.764 -2.736 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.350 -2.987 -4.445 1.00 0.00 H new ATOM 465 N LEU A 36 5.309 -3.305 -4.151 1.00 0.00 N ATOM 466 CA LEU A 36 6.419 -3.578 -5.094 1.00 0.00 C ATOM 467 C LEU A 36 6.782 -5.084 -5.213 1.00 0.00 C ATOM 468 O LEU A 36 6.203 -5.756 -6.102 1.00 0.00 O ATOM 469 CB LEU A 36 7.643 -2.743 -4.654 1.00 0.00 C ATOM 470 CG LEU A 36 7.688 -1.315 -5.226 1.00 0.00 C ATOM 471 CD1 LEU A 36 6.378 -0.544 -5.031 1.00 0.00 C ATOM 472 CD2 LEU A 36 8.838 -0.549 -4.557 1.00 0.00 C ATOM 473 OXT LEU A 36 7.602 -5.559 -4.399 1.00 0.00 O ATOM 0 H LEU A 36 5.584 -3.481 -3.185 1.00 0.00 H new ATOM 0 HA LEU A 36 6.092 -3.288 -6.093 1.00 0.00 H new ATOM 0 HB2 LEU A 36 7.653 -2.684 -3.566 1.00 0.00 H new ATOM 0 HB3 LEU A 36 8.550 -3.268 -4.953 1.00 0.00 H new ATOM 0 HG LEU A 36 7.843 -1.400 -6.302 1.00 0.00 H new ATOM 0 HD11 LEU A 36 6.477 0.455 -5.456 1.00 0.00 H new ATOM 0 HD12 LEU A 36 5.567 -1.073 -5.531 1.00 0.00 H new ATOM 0 HD13 LEU A 36 6.157 -0.465 -3.966 1.00 0.00 H new ATOM 0 HD21 LEU A 36 8.880 0.465 -4.955 1.00 0.00 H new ATOM 0 HD22 LEU A 36 8.671 -0.510 -3.481 1.00 0.00 H new ATOM 0 HD23 LEU A 36 9.781 -1.057 -4.760 1.00 0.00 H new