USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 222 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 20:sc= 1.05 USER MOD Set 1.2: A 34 GLN :FLIP amide:sc= -4.54! C(o=-4.1!,f=-3.5!) USER MOD Set 2.1: A 2 GLN : amide:sc= -0.0573 K(o=-0.057,f=-5.9!) USER MOD Set 2.2: A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 HIS : no HD1:sc= -0.328 X(o=-0.33,f=-0.82) USER MOD Single : A 7 GLN : amide:sc= -1.52 X(o=-1.5,f=-1.6) USER MOD Single : A 14 SER OG : rot 180:sc= 0.00507 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0239 USER MOD Single : A 21 SER OG : rot 180:sc= 0.109 USER MOD Single : A 23 THR OG1 : rot -17:sc= 1.18 USER MOD Single : A 24 THR OG1 : rot -2:sc= 1.17 USER MOD Single : A 26 GLN : amide:sc= -0.536 X(o=-0.54,f=-0.88) USER MOD Single : A 29 ASN : amide:sc= -0.0582 X(o=-0.058,f=-0.33) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 151:sc= 0.971 USER MOD ----------------------------------------------------------------- ATOM 17 N GLN A 2 -1.366 5.273 5.691 1.00 0.00 N ATOM 18 CA GLN A 2 -0.075 4.759 5.290 1.00 0.00 C ATOM 19 C GLN A 2 0.687 5.837 4.523 1.00 0.00 C ATOM 20 O GLN A 2 0.079 6.719 3.926 1.00 0.00 O ATOM 21 CB GLN A 2 -0.279 3.492 4.432 1.00 0.00 C ATOM 22 CG GLN A 2 1.002 2.781 4.028 1.00 0.00 C ATOM 23 CD GLN A 2 1.826 2.360 5.214 1.00 0.00 C ATOM 24 OE1 GLN A 2 2.674 3.115 5.695 1.00 0.00 O ATOM 25 NE2 GLN A 2 1.614 1.171 5.674 1.00 0.00 N ATOM 0 HA GLN A 2 0.515 4.489 6.166 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -0.906 2.793 4.985 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -0.826 3.766 3.530 1.00 0.00 H new ATOM 0 HG2 GLN A 2 0.754 1.903 3.432 1.00 0.00 H new ATOM 0 HG3 GLN A 2 1.595 3.440 3.393 1.00 0.00 H new ATOM 0 HE21 GLN A 2 0.902 0.578 5.247 1.00 0.00 H new ATOM 0 HE22 GLN A 2 2.158 0.825 6.464 1.00 0.00 H new ATOM 34 N SER A 3 1.986 5.778 4.553 1.00 0.00 N ATOM 35 CA SER A 3 2.795 6.779 3.917 1.00 0.00 C ATOM 36 C SER A 3 3.815 6.158 2.971 1.00 0.00 C ATOM 37 O SER A 3 3.757 4.947 2.686 1.00 0.00 O ATOM 38 CB SER A 3 3.439 7.662 4.974 1.00 0.00 C ATOM 39 OG SER A 3 2.405 8.361 5.708 1.00 0.00 O ATOM 0 H SER A 3 2.514 5.039 5.017 1.00 0.00 H new ATOM 0 HA SER A 3 2.159 7.409 3.295 1.00 0.00 H new ATOM 0 HB2 SER A 3 4.038 7.057 5.654 1.00 0.00 H new ATOM 0 HB3 SER A 3 4.115 8.377 4.505 1.00 0.00 H new ATOM 0 HG SER A 3 2.817 8.930 6.391 1.00 0.00 H new ATOM 44 N HIS A 4 4.742 6.977 2.481 1.00 0.00 N ATOM 45 CA HIS A 4 5.697 6.565 1.458 1.00 0.00 C ATOM 46 C HIS A 4 6.554 5.396 1.949 1.00 0.00 C ATOM 47 O HIS A 4 6.974 5.377 3.105 1.00 0.00 O ATOM 48 CB HIS A 4 6.582 7.756 1.047 1.00 0.00 C ATOM 49 CG HIS A 4 7.389 7.525 -0.205 1.00 0.00 C ATOM 50 ND1 HIS A 4 8.741 7.283 -0.209 1.00 0.00 N ATOM 51 CD2 HIS A 4 7.010 7.515 -1.503 1.00 0.00 C ATOM 52 CE1 HIS A 4 9.155 7.132 -1.447 1.00 0.00 C ATOM 53 NE2 HIS A 4 8.126 7.267 -2.252 1.00 0.00 N ATOM 0 H HIS A 4 4.852 7.945 2.783 1.00 0.00 H new ATOM 0 HA HIS A 4 5.141 6.227 0.584 1.00 0.00 H new ATOM 0 HB2 HIS A 4 5.949 8.631 0.901 1.00 0.00 H new ATOM 0 HB3 HIS A 4 7.262 7.988 1.866 1.00 0.00 H new ATOM 0 HD2 HIS A 4 6.010 7.674 -1.879 1.00 0.00 H new ATOM 0 HE1 HIS A 4 10.171 6.931 -1.752 1.00 0.00 H new ATOM 0 HE2 HIS A 4 8.155 7.198 -3.269 1.00 0.00 H new ATOM 62 N ALA A 5 6.753 4.410 1.073 1.00 0.00 N ATOM 63 CA ALA A 5 7.547 3.195 1.357 1.00 0.00 C ATOM 64 C ALA A 5 6.799 2.224 2.272 1.00 0.00 C ATOM 65 O ALA A 5 7.362 1.226 2.738 1.00 0.00 O ATOM 66 CB ALA A 5 8.947 3.519 1.892 1.00 0.00 C ATOM 0 H ALA A 5 6.365 4.425 0.130 1.00 0.00 H new ATOM 0 HA ALA A 5 7.690 2.691 0.401 1.00 0.00 H new ATOM 0 HB1 ALA A 5 9.487 2.592 2.084 1.00 0.00 H new ATOM 0 HB2 ALA A 5 9.491 4.110 1.155 1.00 0.00 H new ATOM 0 HB3 ALA A 5 8.860 4.086 2.819 1.00 0.00 H new ATOM 72 N GLY A 6 5.540 2.506 2.517 1.00 0.00 N ATOM 73 CA GLY A 6 4.738 1.648 3.335 1.00 0.00 C ATOM 74 C GLY A 6 3.799 0.825 2.507 1.00 0.00 C ATOM 75 O GLY A 6 3.397 1.253 1.414 1.00 0.00 O ATOM 0 H GLY A 6 5.055 3.328 2.157 1.00 0.00 H new ATOM 0 HA2 GLY A 6 5.383 0.991 3.918 1.00 0.00 H new ATOM 0 HA3 GLY A 6 4.169 2.248 4.045 1.00 0.00 H new ATOM 79 N GLN A 7 3.457 -0.349 3.005 1.00 0.00 N ATOM 80 CA GLN A 7 2.539 -1.234 2.333 1.00 0.00 C ATOM 81 C GLN A 7 1.139 -0.739 2.559 1.00 0.00 C ATOM 82 O GLN A 7 0.658 -0.710 3.685 1.00 0.00 O ATOM 83 CB GLN A 7 2.692 -2.674 2.824 1.00 0.00 C ATOM 84 CG GLN A 7 1.769 -3.677 2.128 1.00 0.00 C ATOM 85 CD GLN A 7 2.053 -5.111 2.555 1.00 0.00 C ATOM 86 OE1 GLN A 7 3.174 -5.448 2.931 1.00 0.00 O ATOM 87 NE2 GLN A 7 1.066 -5.960 2.478 1.00 0.00 N ATOM 0 H GLN A 7 3.812 -0.712 3.890 1.00 0.00 H new ATOM 0 HA GLN A 7 2.761 -1.236 1.266 1.00 0.00 H new ATOM 0 HB2 GLN A 7 3.726 -2.987 2.678 1.00 0.00 H new ATOM 0 HB3 GLN A 7 2.498 -2.703 3.896 1.00 0.00 H new ATOM 0 HG2 GLN A 7 0.731 -3.431 2.354 1.00 0.00 H new ATOM 0 HG3 GLN A 7 1.889 -3.590 1.048 1.00 0.00 H new ATOM 0 HE21 GLN A 7 0.148 -5.647 2.162 1.00 0.00 H new ATOM 0 HE22 GLN A 7 1.212 -6.937 2.734 1.00 0.00 H new ATOM 96 N CYS A 8 0.516 -0.328 1.509 1.00 0.00 N ATOM 97 CA CYS A 8 -0.794 0.257 1.594 1.00 0.00 C ATOM 98 C CYS A 8 -1.914 -0.735 1.375 1.00 0.00 C ATOM 99 O CYS A 8 -2.860 -0.752 2.118 1.00 0.00 O ATOM 100 CB CYS A 8 -0.903 1.387 0.602 1.00 0.00 C ATOM 101 SG CYS A 8 -0.381 0.927 -1.088 1.00 0.00 S ATOM 0 H CYS A 8 0.893 -0.384 0.563 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.910 0.627 2.612 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.935 1.736 0.573 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.294 2.223 0.947 1.00 0.00 H new ATOM 106 N GLY A 9 -1.791 -1.594 0.396 1.00 0.00 N ATOM 107 CA GLY A 9 -2.920 -2.431 0.067 1.00 0.00 C ATOM 108 C GLY A 9 -2.532 -3.648 -0.683 1.00 0.00 C ATOM 109 O GLY A 9 -2.798 -3.774 -1.885 1.00 0.00 O ATOM 0 H GLY A 9 -0.954 -1.732 -0.170 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -3.430 -2.723 0.985 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -3.632 -1.856 -0.525 1.00 0.00 H new ATOM 113 N GLY A 10 -1.880 -4.520 -0.011 1.00 0.00 N ATOM 114 CA GLY A 10 -1.484 -5.746 -0.607 1.00 0.00 C ATOM 115 C GLY A 10 -2.232 -6.861 0.022 1.00 0.00 C ATOM 116 O GLY A 10 -2.659 -6.721 1.168 1.00 0.00 O ATOM 0 H GLY A 10 -1.605 -4.409 0.965 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.678 -5.722 -1.679 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.412 -5.895 -0.481 1.00 0.00 H new ATOM 120 N ILE A 11 -2.414 -7.943 -0.703 1.00 0.00 N ATOM 121 CA ILE A 11 -3.127 -9.109 -0.198 1.00 0.00 C ATOM 122 C ILE A 11 -2.467 -9.605 1.100 1.00 0.00 C ATOM 123 O ILE A 11 -1.256 -9.845 1.138 1.00 0.00 O ATOM 124 CB ILE A 11 -3.133 -10.253 -1.249 1.00 0.00 C ATOM 125 CG1 ILE A 11 -3.776 -9.773 -2.560 1.00 0.00 C ATOM 126 CG2 ILE A 11 -3.872 -11.471 -0.705 1.00 0.00 C ATOM 127 CD1 ILE A 11 -3.724 -10.789 -3.687 1.00 0.00 C ATOM 0 H ILE A 11 -2.074 -8.045 -1.659 1.00 0.00 H new ATOM 0 HA ILE A 11 -4.158 -8.818 0.004 1.00 0.00 H new ATOM 0 HB ILE A 11 -2.102 -10.540 -1.456 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -4.817 -9.514 -2.367 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -3.275 -8.861 -2.885 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -3.867 -12.264 -1.453 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -3.376 -11.823 0.200 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -4.901 -11.198 -0.472 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -4.199 -10.372 -4.575 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -2.685 -11.031 -3.911 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -4.251 -11.694 -3.385 1.00 0.00 H new ATOM 139 N GLY A 12 -3.248 -9.691 2.155 1.00 0.00 N ATOM 140 CA GLY A 12 -2.734 -10.128 3.430 1.00 0.00 C ATOM 141 C GLY A 12 -2.647 -8.979 4.402 1.00 0.00 C ATOM 142 O GLY A 12 -2.502 -9.173 5.605 1.00 0.00 O ATOM 0 H GLY A 12 -4.242 -9.463 2.153 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.379 -10.906 3.838 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.747 -10.570 3.296 1.00 0.00 H new ATOM 146 N TYR A 13 -2.734 -7.780 3.879 1.00 0.00 N ATOM 147 CA TYR A 13 -2.698 -6.580 4.678 1.00 0.00 C ATOM 148 C TYR A 13 -4.117 -6.075 4.823 1.00 0.00 C ATOM 149 O TYR A 13 -4.726 -5.636 3.851 1.00 0.00 O ATOM 150 CB TYR A 13 -1.819 -5.536 3.987 1.00 0.00 C ATOM 151 CG TYR A 13 -1.604 -4.250 4.749 1.00 0.00 C ATOM 152 CD1 TYR A 13 -0.750 -4.201 5.840 1.00 0.00 C ATOM 153 CD2 TYR A 13 -2.227 -3.078 4.355 1.00 0.00 C ATOM 154 CE1 TYR A 13 -0.524 -3.022 6.513 1.00 0.00 C ATOM 155 CE2 TYR A 13 -2.011 -1.896 5.027 1.00 0.00 C ATOM 156 CZ TYR A 13 -1.158 -1.871 6.104 1.00 0.00 C ATOM 157 OH TYR A 13 -0.912 -0.683 6.757 1.00 0.00 O ATOM 0 H TYR A 13 -2.833 -7.609 2.878 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.278 -6.779 5.664 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.846 -5.984 3.785 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.265 -5.294 3.022 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -0.254 -5.103 6.167 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.894 -3.091 3.506 1.00 0.00 H new ATOM 0 HE1 TYR A 13 0.148 -3.000 7.358 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -2.510 -0.992 4.709 1.00 0.00 H new ATOM 0 HH TYR A 13 -1.438 0.033 6.343 1.00 0.00 H new ATOM 167 N SER A 14 -4.655 -6.180 6.000 1.00 0.00 N ATOM 168 CA SER A 14 -6.027 -5.797 6.236 1.00 0.00 C ATOM 169 C SER A 14 -6.140 -4.497 7.041 1.00 0.00 C ATOM 170 O SER A 14 -7.239 -4.089 7.430 1.00 0.00 O ATOM 171 CB SER A 14 -6.740 -6.956 6.919 1.00 0.00 C ATOM 172 OG SER A 14 -5.971 -7.441 8.009 1.00 0.00 O ATOM 0 H SER A 14 -4.165 -6.530 6.823 1.00 0.00 H new ATOM 0 HA SER A 14 -6.508 -5.586 5.281 1.00 0.00 H new ATOM 0 HB2 SER A 14 -7.718 -6.631 7.273 1.00 0.00 H new ATOM 0 HB3 SER A 14 -6.911 -7.759 6.202 1.00 0.00 H new ATOM 0 HG SER A 14 -6.444 -8.184 8.438 1.00 0.00 H new ATOM 178 N GLY A 15 -5.006 -3.850 7.264 1.00 0.00 N ATOM 179 CA GLY A 15 -4.976 -2.613 8.021 1.00 0.00 C ATOM 180 C GLY A 15 -5.330 -1.386 7.179 1.00 0.00 C ATOM 181 O GLY A 15 -6.059 -1.509 6.184 1.00 0.00 O ATOM 0 H GLY A 15 -4.095 -4.164 6.930 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -5.674 -2.687 8.855 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -3.982 -2.479 8.448 1.00 0.00 H new ATOM 185 N PRO A 16 -4.823 -0.192 7.556 1.00 0.00 N ATOM 186 CA PRO A 16 -5.105 1.057 6.841 1.00 0.00 C ATOM 187 C PRO A 16 -4.548 1.049 5.419 1.00 0.00 C ATOM 188 O PRO A 16 -3.329 1.047 5.208 1.00 0.00 O ATOM 189 CB PRO A 16 -4.422 2.136 7.688 1.00 0.00 C ATOM 190 CG PRO A 16 -3.404 1.409 8.492 1.00 0.00 C ATOM 191 CD PRO A 16 -3.943 0.034 8.723 1.00 0.00 C ATOM 0 HA PRO A 16 -6.176 1.220 6.724 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -3.959 2.896 7.059 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -5.140 2.647 8.330 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -2.451 1.368 7.964 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -3.223 1.918 9.439 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -3.145 -0.707 8.773 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -4.496 -0.028 9.661 1.00 0.00 H new ATOM 199 N THR A 17 -5.445 1.037 4.465 1.00 0.00 N ATOM 200 CA THR A 17 -5.103 0.946 3.066 1.00 0.00 C ATOM 201 C THR A 17 -5.025 2.313 2.378 1.00 0.00 C ATOM 202 O THR A 17 -4.661 2.411 1.194 1.00 0.00 O ATOM 203 CB THR A 17 -6.130 0.050 2.355 1.00 0.00 C ATOM 204 OG1 THR A 17 -7.463 0.435 2.777 1.00 0.00 O ATOM 205 CG2 THR A 17 -5.897 -1.419 2.694 1.00 0.00 C ATOM 0 H THR A 17 -6.448 1.091 4.640 1.00 0.00 H new ATOM 0 HA THR A 17 -4.106 0.511 2.998 1.00 0.00 H new ATOM 0 HB THR A 17 -6.021 0.177 1.278 1.00 0.00 H new ATOM 0 HG1 THR A 17 -8.125 -0.131 2.327 1.00 0.00 H new ATOM 0 HG21 THR A 17 -6.636 -2.033 2.179 1.00 0.00 H new ATOM 0 HG22 THR A 17 -4.897 -1.712 2.375 1.00 0.00 H new ATOM 0 HG23 THR A 17 -5.992 -1.563 3.770 1.00 0.00 H new ATOM 213 N VAL A 18 -5.365 3.355 3.101 1.00 0.00 N ATOM 214 CA VAL A 18 -5.353 4.684 2.535 1.00 0.00 C ATOM 215 C VAL A 18 -3.979 5.347 2.725 1.00 0.00 C ATOM 216 O VAL A 18 -3.429 5.369 3.841 1.00 0.00 O ATOM 217 CB VAL A 18 -6.513 5.578 3.106 1.00 0.00 C ATOM 218 CG1 VAL A 18 -6.420 5.757 4.620 1.00 0.00 C ATOM 219 CG2 VAL A 18 -6.574 6.928 2.401 1.00 0.00 C ATOM 0 H VAL A 18 -5.652 3.309 4.079 1.00 0.00 H new ATOM 0 HA VAL A 18 -5.533 4.587 1.464 1.00 0.00 H new ATOM 0 HB VAL A 18 -7.443 5.046 2.903 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -7.244 6.382 4.964 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -6.476 4.783 5.106 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -5.473 6.234 4.872 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -7.387 7.521 2.820 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -5.630 7.455 2.542 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -6.748 6.775 1.336 1.00 0.00 H new ATOM 229 N CYS A 19 -3.419 5.835 1.641 1.00 0.00 N ATOM 230 CA CYS A 19 -2.136 6.510 1.678 1.00 0.00 C ATOM 231 C CYS A 19 -2.329 7.977 1.959 1.00 0.00 C ATOM 232 O CYS A 19 -3.403 8.537 1.691 1.00 0.00 O ATOM 233 CB CYS A 19 -1.387 6.361 0.349 1.00 0.00 C ATOM 234 SG CYS A 19 -0.979 4.655 -0.107 1.00 0.00 S ATOM 0 H CYS A 19 -3.836 5.777 0.712 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.547 6.048 2.471 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.993 6.799 -0.444 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.464 6.939 0.402 1.00 0.00 H new ATOM 239 N ALA A 20 -1.316 8.586 2.528 1.00 0.00 N ATOM 240 CA ALA A 20 -1.305 10.002 2.776 1.00 0.00 C ATOM 241 C ALA A 20 -1.375 10.740 1.457 1.00 0.00 C ATOM 242 O ALA A 20 -0.808 10.282 0.446 1.00 0.00 O ATOM 243 CB ALA A 20 -0.048 10.394 3.542 1.00 0.00 C ATOM 0 H ALA A 20 -0.470 8.105 2.833 1.00 0.00 H new ATOM 0 HA ALA A 20 -2.170 10.271 3.383 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -0.053 11.469 3.723 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -0.023 9.866 4.495 1.00 0.00 H new ATOM 0 HB3 ALA A 20 0.832 10.128 2.957 1.00 0.00 H new ATOM 249 N SER A 21 -2.072 11.834 1.450 1.00 0.00 N ATOM 250 CA SER A 21 -2.236 12.618 0.271 1.00 0.00 C ATOM 251 C SER A 21 -0.887 13.147 -0.217 1.00 0.00 C ATOM 252 O SER A 21 -0.113 13.738 0.556 1.00 0.00 O ATOM 253 CB SER A 21 -3.250 13.708 0.558 1.00 0.00 C ATOM 254 OG SER A 21 -3.097 14.164 1.896 1.00 0.00 O ATOM 0 H SER A 21 -2.546 12.209 2.271 1.00 0.00 H new ATOM 0 HA SER A 21 -2.622 12.013 -0.549 1.00 0.00 H new ATOM 0 HB2 SER A 21 -3.114 14.537 -0.137 1.00 0.00 H new ATOM 0 HB3 SER A 21 -4.260 13.328 0.406 1.00 0.00 H new ATOM 0 HG SER A 21 -3.752 14.870 2.078 1.00 0.00 H new ATOM 260 N GLY A 22 -0.609 12.908 -1.477 1.00 0.00 N ATOM 261 CA GLY A 22 0.674 13.237 -2.038 1.00 0.00 C ATOM 262 C GLY A 22 1.438 11.979 -2.405 1.00 0.00 C ATOM 263 O GLY A 22 2.534 12.043 -2.973 1.00 0.00 O ATOM 0 H GLY A 22 -1.262 12.483 -2.135 1.00 0.00 H new ATOM 0 HA2 GLY A 22 0.541 13.859 -2.923 1.00 0.00 H new ATOM 0 HA3 GLY A 22 1.250 13.822 -1.322 1.00 0.00 H new ATOM 267 N THR A 23 0.860 10.835 -2.059 1.00 0.00 N ATOM 268 CA THR A 23 1.392 9.540 -2.431 1.00 0.00 C ATOM 269 C THR A 23 0.235 8.662 -2.897 1.00 0.00 C ATOM 270 O THR A 23 -0.882 8.784 -2.374 1.00 0.00 O ATOM 271 CB THR A 23 2.152 8.827 -1.262 1.00 0.00 C ATOM 272 OG1 THR A 23 1.315 8.698 -0.098 1.00 0.00 O ATOM 273 CG2 THR A 23 3.432 9.560 -0.881 1.00 0.00 C ATOM 0 H THR A 23 0.003 10.785 -1.508 1.00 0.00 H new ATOM 0 HA THR A 23 2.121 9.696 -3.226 1.00 0.00 H new ATOM 0 HB THR A 23 2.417 7.835 -1.628 1.00 0.00 H new ATOM 0 HG1 THR A 23 0.551 9.307 -0.175 1.00 0.00 H new ATOM 0 HG21 THR A 23 3.926 9.030 -0.067 1.00 0.00 H new ATOM 0 HG22 THR A 23 4.098 9.602 -1.743 1.00 0.00 H new ATOM 0 HG23 THR A 23 3.189 10.573 -0.560 1.00 0.00 H new ATOM 281 N THR A 24 0.472 7.818 -3.864 1.00 0.00 N ATOM 282 CA THR A 24 -0.570 6.960 -4.369 1.00 0.00 C ATOM 283 C THR A 24 -0.271 5.506 -4.015 1.00 0.00 C ATOM 284 O THR A 24 0.887 5.108 -3.982 1.00 0.00 O ATOM 285 CB THR A 24 -0.743 7.131 -5.904 1.00 0.00 C ATOM 286 OG1 THR A 24 0.509 6.908 -6.596 1.00 0.00 O ATOM 287 CG2 THR A 24 -1.256 8.522 -6.245 1.00 0.00 C ATOM 0 H THR A 24 1.377 7.704 -4.320 1.00 0.00 H new ATOM 0 HA THR A 24 -1.510 7.248 -3.897 1.00 0.00 H new ATOM 0 HB THR A 24 -1.472 6.389 -6.230 1.00 0.00 H new ATOM 0 HG1 THR A 24 1.216 6.724 -5.942 1.00 0.00 H new ATOM 0 HG21 THR A 24 -1.368 8.614 -7.325 1.00 0.00 H new ATOM 0 HG22 THR A 24 -2.222 8.681 -5.765 1.00 0.00 H new ATOM 0 HG23 THR A 24 -0.546 9.269 -5.889 1.00 0.00 H new ATOM 295 N CYS A 25 -1.287 4.727 -3.739 1.00 0.00 N ATOM 296 CA CYS A 25 -1.075 3.335 -3.388 1.00 0.00 C ATOM 297 C CYS A 25 -0.835 2.532 -4.644 1.00 0.00 C ATOM 298 O CYS A 25 -1.779 2.178 -5.366 1.00 0.00 O ATOM 299 CB CYS A 25 -2.263 2.768 -2.605 1.00 0.00 C ATOM 300 SG CYS A 25 -2.098 0.999 -2.157 1.00 0.00 S ATOM 0 H CYS A 25 -2.263 5.024 -3.749 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.199 3.269 -2.742 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.393 3.351 -1.693 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -3.168 2.897 -3.198 1.00 0.00 H new ATOM 305 N GLN A 26 0.412 2.294 -4.945 1.00 0.00 N ATOM 306 CA GLN A 26 0.761 1.588 -6.131 1.00 0.00 C ATOM 307 C GLN A 26 0.918 0.125 -5.850 1.00 0.00 C ATOM 308 O GLN A 26 1.802 -0.294 -5.084 1.00 0.00 O ATOM 309 CB GLN A 26 2.009 2.160 -6.792 1.00 0.00 C ATOM 310 CG GLN A 26 1.851 3.606 -7.232 1.00 0.00 C ATOM 311 CD GLN A 26 3.004 4.101 -8.076 1.00 0.00 C ATOM 312 OE1 GLN A 26 3.632 3.338 -8.830 1.00 0.00 O ATOM 313 NE2 GLN A 26 3.313 5.361 -7.950 1.00 0.00 N ATOM 0 H GLN A 26 1.205 2.585 -4.374 1.00 0.00 H new ATOM 0 HA GLN A 26 -0.058 1.715 -6.839 1.00 0.00 H new ATOM 0 HB2 GLN A 26 2.845 2.089 -6.096 1.00 0.00 H new ATOM 0 HB3 GLN A 26 2.264 1.550 -7.659 1.00 0.00 H new ATOM 0 HG2 GLN A 26 0.925 3.708 -7.798 1.00 0.00 H new ATOM 0 HG3 GLN A 26 1.757 4.239 -6.350 1.00 0.00 H new ATOM 0 HE21 GLN A 26 2.775 5.958 -7.321 1.00 0.00 H new ATOM 0 HE22 GLN A 26 4.093 5.750 -8.480 1.00 0.00 H new ATOM 322 N VAL A 27 0.047 -0.639 -6.437 1.00 0.00 N ATOM 323 CA VAL A 27 0.065 -2.070 -6.322 1.00 0.00 C ATOM 324 C VAL A 27 1.165 -2.608 -7.215 1.00 0.00 C ATOM 325 O VAL A 27 0.988 -2.733 -8.432 1.00 0.00 O ATOM 326 CB VAL A 27 -1.302 -2.681 -6.733 1.00 0.00 C ATOM 327 CG1 VAL A 27 -1.317 -4.197 -6.548 1.00 0.00 C ATOM 328 CG2 VAL A 27 -2.430 -2.034 -5.946 1.00 0.00 C ATOM 0 H VAL A 27 -0.710 -0.281 -7.020 1.00 0.00 H new ATOM 0 HA VAL A 27 0.251 -2.346 -5.284 1.00 0.00 H new ATOM 0 HB VAL A 27 -1.453 -2.478 -7.793 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -2.289 -4.590 -6.845 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -0.539 -4.647 -7.165 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -1.133 -4.438 -5.501 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -3.381 -2.473 -6.246 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -2.273 -2.201 -4.880 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -2.446 -0.963 -6.147 1.00 0.00 H new ATOM 338 N LEU A 28 2.314 -2.828 -6.638 1.00 0.00 N ATOM 339 CA LEU A 28 3.442 -3.325 -7.374 1.00 0.00 C ATOM 340 C LEU A 28 3.256 -4.812 -7.576 1.00 0.00 C ATOM 341 O LEU A 28 2.977 -5.282 -8.688 1.00 0.00 O ATOM 342 CB LEU A 28 4.749 -3.024 -6.614 1.00 0.00 C ATOM 343 CG LEU A 28 5.037 -1.544 -6.318 1.00 0.00 C ATOM 344 CD1 LEU A 28 6.327 -1.399 -5.529 1.00 0.00 C ATOM 345 CD2 LEU A 28 5.112 -0.731 -7.606 1.00 0.00 C ATOM 0 H LEU A 28 2.494 -2.668 -5.647 1.00 0.00 H new ATOM 0 HA LEU A 28 3.510 -2.833 -8.344 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.727 -3.565 -5.668 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.581 -3.426 -7.192 1.00 0.00 H new ATOM 0 HG LEU A 28 4.214 -1.156 -5.718 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.514 -0.344 -5.329 1.00 0.00 H new ATOM 0 HD12 LEU A 28 6.239 -1.937 -4.585 1.00 0.00 H new ATOM 0 HD13 LEU A 28 7.155 -1.811 -6.106 1.00 0.00 H new ATOM 0 HD21 LEU A 28 5.317 0.312 -7.366 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.910 -1.122 -8.237 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.163 -0.802 -8.137 1.00 0.00 H new ATOM 357 N ASN A 29 3.389 -5.537 -6.510 1.00 0.00 N ATOM 358 CA ASN A 29 3.137 -6.956 -6.491 1.00 0.00 C ATOM 359 C ASN A 29 1.705 -7.138 -6.009 1.00 0.00 C ATOM 360 O ASN A 29 1.126 -6.188 -5.502 1.00 0.00 O ATOM 361 CB ASN A 29 4.112 -7.663 -5.541 1.00 0.00 C ATOM 362 CG ASN A 29 5.577 -7.469 -5.897 1.00 0.00 C ATOM 363 OD1 ASN A 29 5.938 -7.298 -7.071 1.00 0.00 O ATOM 364 ND2 ASN A 29 6.427 -7.514 -4.898 1.00 0.00 N ATOM 0 H ASN A 29 3.681 -5.159 -5.609 1.00 0.00 H new ATOM 0 HA ASN A 29 3.277 -7.390 -7.481 1.00 0.00 H new ATOM 0 HB2 ASN A 29 3.944 -7.298 -4.528 1.00 0.00 H new ATOM 0 HB3 ASN A 29 3.889 -8.730 -5.536 1.00 0.00 H new ATOM 0 HD21 ASN A 29 7.426 -7.406 -5.073 1.00 0.00 H new ATOM 0 HD22 ASN A 29 6.089 -7.657 -3.946 1.00 0.00 H new ATOM 371 N PRO A 30 1.090 -8.328 -6.137 1.00 0.00 N ATOM 372 CA PRO A 30 -0.266 -8.542 -5.618 1.00 0.00 C ATOM 373 C PRO A 30 -0.315 -8.380 -4.087 1.00 0.00 C ATOM 374 O PRO A 30 -1.295 -7.858 -3.521 1.00 0.00 O ATOM 375 CB PRO A 30 -0.585 -9.993 -6.017 1.00 0.00 C ATOM 376 CG PRO A 30 0.365 -10.302 -7.125 1.00 0.00 C ATOM 377 CD PRO A 30 1.608 -9.522 -6.824 1.00 0.00 C ATOM 0 HA PRO A 30 -0.980 -7.820 -6.015 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -0.447 -10.674 -5.177 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -1.620 -10.095 -6.343 1.00 0.00 H new ATOM 0 HG2 PRO A 30 0.576 -11.370 -7.173 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -0.053 -10.015 -8.090 1.00 0.00 H new ATOM 0 HD2 PRO A 30 2.295 -10.085 -6.192 1.00 0.00 H new ATOM 0 HD3 PRO A 30 2.151 -9.261 -7.732 1.00 0.00 H new ATOM 385 N TYR A 31 0.750 -8.803 -3.418 1.00 0.00 N ATOM 386 CA TYR A 31 0.788 -8.721 -1.972 1.00 0.00 C ATOM 387 C TYR A 31 1.535 -7.479 -1.515 1.00 0.00 C ATOM 388 O TYR A 31 1.271 -6.962 -0.440 1.00 0.00 O ATOM 389 CB TYR A 31 1.474 -9.960 -1.382 1.00 0.00 C ATOM 390 CG TYR A 31 0.831 -11.277 -1.759 1.00 0.00 C ATOM 391 CD1 TYR A 31 -0.082 -11.885 -0.925 1.00 0.00 C ATOM 392 CD2 TYR A 31 1.143 -11.906 -2.952 1.00 0.00 C ATOM 393 CE1 TYR A 31 -0.668 -13.081 -1.266 1.00 0.00 C ATOM 394 CE2 TYR A 31 0.562 -13.100 -3.300 1.00 0.00 C ATOM 395 CZ TYR A 31 -0.343 -13.683 -2.456 1.00 0.00 C ATOM 396 OH TYR A 31 -0.925 -14.882 -2.800 1.00 0.00 O ATOM 0 H TYR A 31 1.585 -9.200 -3.849 1.00 0.00 H new ATOM 0 HA TYR A 31 -0.242 -8.668 -1.619 1.00 0.00 H new ATOM 0 HB2 TYR A 31 2.514 -9.972 -1.708 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.481 -9.872 -0.296 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -0.341 -11.414 0.012 1.00 0.00 H new ATOM 0 HD2 TYR A 31 1.857 -11.449 -3.621 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -1.381 -13.545 -0.600 1.00 0.00 H new ATOM 0 HE2 TYR A 31 0.818 -13.576 -4.235 1.00 0.00 H new ATOM 0 HH TYR A 31 -0.587 -15.171 -3.673 1.00 0.00 H new ATOM 406 N TYR A 32 2.442 -6.986 -2.323 1.00 0.00 N ATOM 407 CA TYR A 32 3.148 -5.787 -1.961 1.00 0.00 C ATOM 408 C TYR A 32 2.678 -4.569 -2.755 1.00 0.00 C ATOM 409 O TYR A 32 2.922 -4.471 -3.960 1.00 0.00 O ATOM 410 CB TYR A 32 4.665 -5.964 -2.061 1.00 0.00 C ATOM 411 CG TYR A 32 5.421 -4.776 -1.525 1.00 0.00 C ATOM 412 CD1 TYR A 32 6.051 -3.876 -2.373 1.00 0.00 C ATOM 413 CD2 TYR A 32 5.478 -4.539 -0.160 1.00 0.00 C ATOM 414 CE1 TYR A 32 6.714 -2.778 -1.871 1.00 0.00 C ATOM 415 CE2 TYR A 32 6.142 -3.446 0.347 1.00 0.00 C ATOM 416 CZ TYR A 32 6.757 -2.571 -0.512 1.00 0.00 C ATOM 417 OH TYR A 32 7.414 -1.482 -0.013 1.00 0.00 O ATOM 0 H TYR A 32 2.704 -7.391 -3.222 1.00 0.00 H new ATOM 0 HA TYR A 32 2.907 -5.596 -0.915 1.00 0.00 H new ATOM 0 HB2 TYR A 32 4.960 -6.857 -1.510 1.00 0.00 H new ATOM 0 HB3 TYR A 32 4.941 -6.126 -3.103 1.00 0.00 H new ATOM 0 HD1 TYR A 32 6.021 -4.039 -3.440 1.00 0.00 H new ATOM 0 HD2 TYR A 32 4.992 -5.225 0.518 1.00 0.00 H new ATOM 0 HE1 TYR A 32 7.198 -2.083 -2.541 1.00 0.00 H new ATOM 0 HE2 TYR A 32 6.179 -3.278 1.413 1.00 0.00 H new ATOM 0 HH TYR A 32 7.508 -0.806 -0.716 1.00 0.00 H new ATOM 427 N SER A 33 2.087 -3.639 -2.075 1.00 0.00 N ATOM 428 CA SER A 33 1.668 -2.397 -2.666 1.00 0.00 C ATOM 429 C SER A 33 2.261 -1.297 -1.816 1.00 0.00 C ATOM 430 O SER A 33 2.211 -1.394 -0.593 1.00 0.00 O ATOM 431 CB SER A 33 0.145 -2.307 -2.663 1.00 0.00 C ATOM 432 OG SER A 33 -0.434 -3.453 -3.270 1.00 0.00 O ATOM 0 H SER A 33 1.877 -3.717 -1.080 1.00 0.00 H new ATOM 0 HA SER A 33 2.002 -2.315 -3.701 1.00 0.00 H new ATOM 0 HB2 SER A 33 -0.215 -2.213 -1.639 1.00 0.00 H new ATOM 0 HB3 SER A 33 -0.171 -1.410 -3.196 1.00 0.00 H new ATOM 0 HG SER A 33 -1.313 -3.625 -2.872 1.00 0.00 H new ATOM 438 N GLN A 34 2.810 -0.283 -2.424 1.00 0.00 N ATOM 439 CA GLN A 34 3.503 0.751 -1.684 1.00 0.00 C ATOM 440 C GLN A 34 2.955 2.128 -2.027 1.00 0.00 C ATOM 441 O GLN A 34 2.597 2.389 -3.181 1.00 0.00 O ATOM 442 CB GLN A 34 5.010 0.688 -1.989 1.00 0.00 C ATOM 443 CG GLN A 34 5.822 1.781 -1.310 1.00 0.00 C ATOM 444 CD GLN A 34 7.302 1.765 -1.660 1.00 0.00 C ATOM 445 OE1 GLN A 34 7.874 0.618 -1.805 1.00 0.00 O flip ATOM 446 NE2 GLN A 34 7.939 2.810 -1.705 1.00 0.00 N flip ATOM 0 H GLN A 34 2.794 -0.144 -3.434 1.00 0.00 H new ATOM 0 HA GLN A 34 3.343 0.580 -0.619 1.00 0.00 H new ATOM 0 HB2 GLN A 34 5.394 -0.283 -1.677 1.00 0.00 H new ATOM 0 HB3 GLN A 34 5.156 0.757 -3.067 1.00 0.00 H new ATOM 0 HG2 GLN A 34 5.406 2.751 -1.583 1.00 0.00 H new ATOM 0 HG3 GLN A 34 5.714 1.681 -0.230 1.00 0.00 H new ATOM 0 HE21 GLN A 34 7.462 3.704 -1.587 1.00 0.00 H new ATOM 0 HE22 GLN A 34 8.947 2.787 -1.860 1.00 0.00 H new ATOM 455 N CYS A 35 2.852 2.987 -1.027 1.00 0.00 N ATOM 456 CA CYS A 35 2.464 4.360 -1.266 1.00 0.00 C ATOM 457 C CYS A 35 3.624 5.102 -1.907 1.00 0.00 C ATOM 458 O CYS A 35 4.683 5.325 -1.276 1.00 0.00 O ATOM 459 CB CYS A 35 2.042 5.069 0.019 1.00 0.00 C ATOM 460 SG CYS A 35 0.711 4.250 0.943 1.00 0.00 S ATOM 0 H CYS A 35 3.031 2.757 -0.050 1.00 0.00 H new ATOM 0 HA CYS A 35 1.602 4.356 -1.933 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.912 5.161 0.669 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.722 6.081 -0.230 1.00 0.00 H new ATOM 465 N LEU A 36 3.442 5.420 -3.143 1.00 0.00 N ATOM 466 CA LEU A 36 4.379 6.124 -3.947 1.00 0.00 C ATOM 467 C LEU A 36 3.676 7.320 -4.504 1.00 0.00 C ATOM 468 O LEU A 36 2.766 7.147 -5.337 1.00 0.00 O ATOM 469 CB LEU A 36 4.900 5.228 -5.072 1.00 0.00 C ATOM 470 CG LEU A 36 5.774 4.050 -4.645 1.00 0.00 C ATOM 471 CD1 LEU A 36 5.989 3.097 -5.804 1.00 0.00 C ATOM 472 CD2 LEU A 36 7.112 4.559 -4.148 1.00 0.00 C ATOM 473 OXT LEU A 36 3.977 8.436 -4.083 1.00 0.00 O ATOM 0 H LEU A 36 2.588 5.182 -3.647 1.00 0.00 H new ATOM 0 HA LEU A 36 5.241 6.431 -3.355 1.00 0.00 H new ATOM 0 HB2 LEU A 36 4.045 4.838 -5.624 1.00 0.00 H new ATOM 0 HB3 LEU A 36 5.472 5.845 -5.765 1.00 0.00 H new ATOM 0 HG LEU A 36 5.267 3.514 -3.843 1.00 0.00 H new ATOM 0 HD11 LEU A 36 6.614 2.265 -5.480 1.00 0.00 H new ATOM 0 HD12 LEU A 36 5.026 2.716 -6.145 1.00 0.00 H new ATOM 0 HD13 LEU A 36 6.482 3.624 -6.621 1.00 0.00 H new ATOM 0 HD21 LEU A 36 7.732 3.716 -3.844 1.00 0.00 H new ATOM 0 HD22 LEU A 36 7.612 5.108 -4.946 1.00 0.00 H new ATOM 0 HD23 LEU A 36 6.956 5.220 -3.295 1.00 0.00 H new