USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 236 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 24 THR OG1 : rot -2:sc= 1.68 USER MOD Set 1.2: A 26 GLN : amide:sc= 0.292 K(o=2,f=0.19) USER MOD Set 2.1: A 2 GLN : amide:sc= -0.674 K(o=-0.41,f=-1.1) USER MOD Set 2.2: A 13 TYR OH : rot 84:sc= 0.26 USER MOD Single : A 1 THR N :NH3+ -130:sc= 0.27 (180deg=-0.0898) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.0456 USER MOD Single : A 3 SER OG : rot 180:sc= 0.0484 USER MOD Single : A 4 HIS : no HD1:sc= -1.65 X(o=-1.6,f=-1.6!) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= -0.38 X(o=-0.38,f=-0.38) USER MOD Single : A 14 SER OG : rot 180:sc= 0.00579 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.00486 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot -54:sc= -0.377! USER MOD Single : A 29 ASN :FLIP amide:sc= 0 F(o=-0.88,f=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 165:sc= -0.697 USER MOD Single : A 34 GLN : amide:sc= 0.672 K(o=0.67,f=-0.95) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 1.811 -4.658 -9.791 1.00 0.00 N ATOM 2 CA THR A 1 1.137 -3.801 -8.848 1.00 0.00 C ATOM 3 C THR A 1 1.067 -4.510 -7.520 1.00 0.00 C ATOM 4 O THR A 1 1.432 -5.695 -7.440 1.00 0.00 O ATOM 5 CB THR A 1 -0.274 -3.486 -9.357 1.00 0.00 C ATOM 6 OG1 THR A 1 -0.931 -4.705 -9.776 1.00 0.00 O ATOM 7 CG2 THR A 1 -0.225 -2.502 -10.513 1.00 0.00 C ATOM 0 H1 THR A 1 2.564 -4.123 -10.269 1.00 0.00 H new ATOM 0 H2 THR A 1 2.227 -5.468 -9.288 1.00 0.00 H new ATOM 0 H3 THR A 1 1.129 -5.002 -10.497 1.00 0.00 H new ATOM 0 HA THR A 1 1.682 -2.864 -8.733 1.00 0.00 H new ATOM 0 HB THR A 1 -0.839 -3.032 -8.543 1.00 0.00 H new ATOM 0 HG1 THR A 1 -1.833 -4.496 -10.098 1.00 0.00 H new ATOM 0 HG21 THR A 1 -1.238 -2.294 -10.857 1.00 0.00 H new ATOM 0 HG22 THR A 1 0.243 -1.575 -10.182 1.00 0.00 H new ATOM 0 HG23 THR A 1 0.355 -2.930 -11.331 1.00 0.00 H new ATOM 17 N GLN A 2 0.638 -3.832 -6.480 1.00 0.00 N ATOM 18 CA GLN A 2 0.562 -4.462 -5.198 1.00 0.00 C ATOM 19 C GLN A 2 -0.812 -5.085 -5.024 1.00 0.00 C ATOM 20 O GLN A 2 -1.830 -4.424 -5.248 1.00 0.00 O ATOM 21 CB GLN A 2 0.844 -3.476 -4.078 1.00 0.00 C ATOM 22 CG GLN A 2 1.179 -4.191 -2.795 1.00 0.00 C ATOM 23 CD GLN A 2 2.462 -5.001 -2.933 1.00 0.00 C ATOM 24 OE1 GLN A 2 3.386 -4.623 -3.651 1.00 0.00 O ATOM 25 NE2 GLN A 2 2.500 -6.149 -2.333 1.00 0.00 N ATOM 0 H GLN A 2 0.341 -2.856 -6.503 1.00 0.00 H new ATOM 0 HA GLN A 2 1.324 -5.240 -5.148 1.00 0.00 H new ATOM 0 HB2 GLN A 2 1.672 -2.826 -4.362 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -0.026 -2.837 -3.925 1.00 0.00 H new ATOM 0 HG2 GLN A 2 1.289 -3.465 -1.989 1.00 0.00 H new ATOM 0 HG3 GLN A 2 0.357 -4.851 -2.519 1.00 0.00 H new ATOM 0 HE21 GLN A 2 1.722 -6.442 -1.742 1.00 0.00 H new ATOM 0 HE22 GLN A 2 3.308 -6.760 -2.452 1.00 0.00 H new ATOM 34 N SER A 3 -0.841 -6.348 -4.668 1.00 0.00 N ATOM 35 CA SER A 3 -2.083 -7.060 -4.493 1.00 0.00 C ATOM 36 C SER A 3 -2.793 -6.619 -3.199 1.00 0.00 C ATOM 37 O SER A 3 -2.269 -5.804 -2.402 1.00 0.00 O ATOM 38 CB SER A 3 -1.834 -8.586 -4.512 1.00 0.00 C ATOM 39 OG SER A 3 -3.048 -9.337 -4.534 1.00 0.00 O ATOM 0 H SER A 3 -0.007 -6.908 -4.492 1.00 0.00 H new ATOM 0 HA SER A 3 -2.744 -6.816 -5.325 1.00 0.00 H new ATOM 0 HB2 SER A 3 -1.236 -8.843 -5.386 1.00 0.00 H new ATOM 0 HB3 SER A 3 -1.252 -8.867 -3.634 1.00 0.00 H new ATOM 0 HG SER A 3 -2.840 -10.295 -4.547 1.00 0.00 H new ATOM 45 N HIS A 4 -3.958 -7.173 -2.993 1.00 0.00 N ATOM 46 CA HIS A 4 -4.814 -6.833 -1.881 1.00 0.00 C ATOM 47 C HIS A 4 -4.120 -7.220 -0.567 1.00 0.00 C ATOM 48 O HIS A 4 -3.559 -8.302 -0.457 1.00 0.00 O ATOM 49 CB HIS A 4 -6.155 -7.568 -2.036 1.00 0.00 C ATOM 50 CG HIS A 4 -7.296 -7.028 -1.213 1.00 0.00 C ATOM 51 ND1 HIS A 4 -8.544 -7.600 -1.199 1.00 0.00 N ATOM 52 CD2 HIS A 4 -7.396 -5.918 -0.464 1.00 0.00 C ATOM 53 CE1 HIS A 4 -9.358 -6.859 -0.483 1.00 0.00 C ATOM 54 NE2 HIS A 4 -8.683 -5.823 -0.025 1.00 0.00 N ATOM 0 H HIS A 4 -4.349 -7.889 -3.605 1.00 0.00 H new ATOM 0 HA HIS A 4 -5.005 -5.760 -1.864 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -6.444 -7.540 -3.087 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -6.006 -8.616 -1.774 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -6.598 -5.223 -0.248 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -10.403 -7.063 -0.300 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -9.060 -5.077 0.559 1.00 0.00 H new ATOM 63 N TYR A 5 -4.112 -6.288 0.380 1.00 0.00 N ATOM 64 CA TYR A 5 -3.509 -6.446 1.710 1.00 0.00 C ATOM 65 C TYR A 5 -1.986 -6.349 1.700 1.00 0.00 C ATOM 66 O TYR A 5 -1.338 -6.606 2.716 1.00 0.00 O ATOM 67 CB TYR A 5 -4.000 -7.696 2.476 1.00 0.00 C ATOM 68 CG TYR A 5 -5.439 -7.612 2.950 1.00 0.00 C ATOM 69 CD1 TYR A 5 -5.756 -6.982 4.150 1.00 0.00 C ATOM 70 CD2 TYR A 5 -6.474 -8.168 2.215 1.00 0.00 C ATOM 71 CE1 TYR A 5 -7.058 -6.910 4.599 1.00 0.00 C ATOM 72 CE2 TYR A 5 -7.781 -8.095 2.654 1.00 0.00 C ATOM 73 CZ TYR A 5 -8.066 -7.466 3.848 1.00 0.00 C ATOM 74 OH TYR A 5 -9.370 -7.396 4.295 1.00 0.00 O ATOM 0 H TYR A 5 -4.537 -5.371 0.244 1.00 0.00 H new ATOM 0 HA TYR A 5 -3.873 -5.586 2.272 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -3.892 -8.568 1.831 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -3.354 -7.856 3.339 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -4.967 -6.541 4.741 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -6.254 -8.667 1.283 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -7.284 -6.420 5.535 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -8.576 -8.528 2.065 1.00 0.00 H new ATOM 0 HH TYR A 5 -9.961 -7.835 3.649 1.00 0.00 H new ATOM 84 N GLY A 6 -1.425 -5.948 0.584 1.00 0.00 N ATOM 85 CA GLY A 6 0.001 -5.727 0.520 1.00 0.00 C ATOM 86 C GLY A 6 0.317 -4.260 0.734 1.00 0.00 C ATOM 87 O GLY A 6 -0.602 -3.422 0.721 1.00 0.00 O ATOM 0 H GLY A 6 -1.928 -5.769 -0.285 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.503 -6.328 1.278 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.383 -6.051 -0.448 1.00 0.00 H new ATOM 91 N GLN A 7 1.582 -3.943 0.945 1.00 0.00 N ATOM 92 CA GLN A 7 2.010 -2.573 1.127 1.00 0.00 C ATOM 93 C GLN A 7 2.169 -1.889 -0.213 1.00 0.00 C ATOM 94 O GLN A 7 3.038 -2.249 -0.999 1.00 0.00 O ATOM 95 CB GLN A 7 3.324 -2.478 1.929 1.00 0.00 C ATOM 96 CG GLN A 7 3.825 -1.040 2.106 1.00 0.00 C ATOM 97 CD GLN A 7 5.117 -0.924 2.894 1.00 0.00 C ATOM 98 OE1 GLN A 7 5.408 -1.730 3.766 1.00 0.00 O ATOM 99 NE2 GLN A 7 5.888 0.084 2.590 1.00 0.00 N ATOM 0 H GLN A 7 2.337 -4.627 0.994 1.00 0.00 H new ATOM 0 HA GLN A 7 1.236 -2.066 1.703 1.00 0.00 H new ATOM 0 HB2 GLN A 7 3.175 -2.927 2.911 1.00 0.00 H new ATOM 0 HB3 GLN A 7 4.093 -3.063 1.424 1.00 0.00 H new ATOM 0 HG2 GLN A 7 3.971 -0.594 1.122 1.00 0.00 H new ATOM 0 HG3 GLN A 7 3.053 -0.457 2.608 1.00 0.00 H new ATOM 0 HE21 GLN A 7 5.610 0.735 1.856 1.00 0.00 H new ATOM 0 HE22 GLN A 7 6.768 0.221 3.087 1.00 0.00 H new ATOM 108 N CYS A 8 1.319 -0.929 -0.471 1.00 0.00 N ATOM 109 CA CYS A 8 1.371 -0.158 -1.702 1.00 0.00 C ATOM 110 C CYS A 8 2.522 0.790 -1.713 1.00 0.00 C ATOM 111 O CYS A 8 3.362 0.741 -2.579 1.00 0.00 O ATOM 112 CB CYS A 8 0.095 0.620 -1.905 1.00 0.00 C ATOM 113 SG CYS A 8 -0.628 1.287 -0.381 1.00 0.00 S ATOM 0 H CYS A 8 0.568 -0.654 0.162 1.00 0.00 H new ATOM 0 HA CYS A 8 1.498 -0.874 -2.514 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.292 1.445 -2.590 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.638 -0.027 -2.387 1.00 0.00 H new ATOM 118 N GLY A 9 2.573 1.655 -0.756 1.00 0.00 N ATOM 119 CA GLY A 9 3.596 2.605 -0.781 1.00 0.00 C ATOM 120 C GLY A 9 3.446 3.649 0.240 1.00 0.00 C ATOM 121 O GLY A 9 2.522 4.459 0.198 1.00 0.00 O ATOM 0 H GLY A 9 1.926 1.713 0.031 1.00 0.00 H new ATOM 0 HA2 GLY A 9 4.552 2.102 -0.638 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.625 3.071 -1.766 1.00 0.00 H new ATOM 125 N GLY A 10 4.297 3.586 1.188 1.00 0.00 N ATOM 126 CA GLY A 10 4.406 4.605 2.149 1.00 0.00 C ATOM 127 C GLY A 10 5.726 5.307 1.867 1.00 0.00 C ATOM 128 O GLY A 10 6.238 5.224 0.727 1.00 0.00 O ATOM 0 H GLY A 10 4.948 2.811 1.319 1.00 0.00 H new ATOM 0 HA2 GLY A 10 3.570 5.301 2.076 1.00 0.00 H new ATOM 0 HA3 GLY A 10 4.391 4.193 3.158 1.00 0.00 H new ATOM 132 N ILE A 11 6.276 5.968 2.838 1.00 0.00 N ATOM 133 CA ILE A 11 7.589 6.583 2.703 1.00 0.00 C ATOM 134 C ILE A 11 8.652 5.493 2.531 1.00 0.00 C ATOM 135 O ILE A 11 8.711 4.547 3.321 1.00 0.00 O ATOM 136 CB ILE A 11 7.954 7.435 3.953 1.00 0.00 C ATOM 137 CG1 ILE A 11 6.941 8.558 4.175 1.00 0.00 C ATOM 138 CG2 ILE A 11 9.368 8.008 3.831 1.00 0.00 C ATOM 139 CD1 ILE A 11 7.196 9.353 5.434 1.00 0.00 C ATOM 0 H ILE A 11 5.840 6.104 3.750 1.00 0.00 H new ATOM 0 HA ILE A 11 7.559 7.236 1.830 1.00 0.00 H new ATOM 0 HB ILE A 11 7.923 6.775 4.820 1.00 0.00 H new ATOM 0 HG12 ILE A 11 6.962 9.231 3.318 1.00 0.00 H new ATOM 0 HG13 ILE A 11 5.939 8.131 4.220 1.00 0.00 H new ATOM 0 HG21 ILE A 11 9.599 8.599 4.717 1.00 0.00 H new ATOM 0 HG22 ILE A 11 10.085 7.192 3.743 1.00 0.00 H new ATOM 0 HG23 ILE A 11 9.429 8.642 2.946 1.00 0.00 H new ATOM 0 HD11 ILE A 11 6.441 10.133 5.531 1.00 0.00 H new ATOM 0 HD12 ILE A 11 7.146 8.691 6.299 1.00 0.00 H new ATOM 0 HD13 ILE A 11 8.185 9.809 5.382 1.00 0.00 H new ATOM 151 N GLY A 12 9.436 5.599 1.483 1.00 0.00 N ATOM 152 CA GLY A 12 10.524 4.673 1.270 1.00 0.00 C ATOM 153 C GLY A 12 10.189 3.594 0.274 1.00 0.00 C ATOM 154 O GLY A 12 11.075 2.885 -0.206 1.00 0.00 O ATOM 0 H GLY A 12 9.341 6.317 0.765 1.00 0.00 H new ATOM 0 HA2 GLY A 12 11.399 5.222 0.922 1.00 0.00 H new ATOM 0 HA3 GLY A 12 10.794 4.212 2.220 1.00 0.00 H new ATOM 158 N TYR A 13 8.931 3.465 -0.055 1.00 0.00 N ATOM 159 CA TYR A 13 8.520 2.439 -0.980 1.00 0.00 C ATOM 160 C TYR A 13 8.571 3.023 -2.387 1.00 0.00 C ATOM 161 O TYR A 13 7.784 3.907 -2.724 1.00 0.00 O ATOM 162 CB TYR A 13 7.108 1.960 -0.639 1.00 0.00 C ATOM 163 CG TYR A 13 6.703 0.655 -1.306 1.00 0.00 C ATOM 164 CD1 TYR A 13 6.575 -0.508 -0.564 1.00 0.00 C ATOM 165 CD2 TYR A 13 6.458 0.584 -2.663 1.00 0.00 C ATOM 166 CE1 TYR A 13 6.212 -1.699 -1.156 1.00 0.00 C ATOM 167 CE2 TYR A 13 6.096 -0.600 -3.260 1.00 0.00 C ATOM 168 CZ TYR A 13 5.970 -1.734 -2.506 1.00 0.00 C ATOM 169 OH TYR A 13 5.623 -2.919 -3.112 1.00 0.00 O ATOM 0 H TYR A 13 8.177 4.052 0.300 1.00 0.00 H new ATOM 0 HA TYR A 13 9.186 1.578 -0.916 1.00 0.00 H new ATOM 0 HB2 TYR A 13 7.031 1.840 0.442 1.00 0.00 H new ATOM 0 HB3 TYR A 13 6.397 2.735 -0.925 1.00 0.00 H new ATOM 0 HD1 TYR A 13 6.763 -0.481 0.499 1.00 0.00 H new ATOM 0 HD2 TYR A 13 6.553 1.475 -3.266 1.00 0.00 H new ATOM 0 HE1 TYR A 13 6.119 -2.596 -0.562 1.00 0.00 H new ATOM 0 HE2 TYR A 13 5.911 -0.635 -4.324 1.00 0.00 H new ATOM 0 HH TYR A 13 4.660 -3.068 -3.011 1.00 0.00 H new ATOM 179 N SER A 14 9.484 2.540 -3.186 1.00 0.00 N ATOM 180 CA SER A 14 9.701 3.078 -4.514 1.00 0.00 C ATOM 181 C SER A 14 9.254 2.111 -5.621 1.00 0.00 C ATOM 182 O SER A 14 9.497 2.353 -6.811 1.00 0.00 O ATOM 183 CB SER A 14 11.185 3.400 -4.646 1.00 0.00 C ATOM 184 OG SER A 14 11.976 2.276 -4.235 1.00 0.00 O ATOM 0 H SER A 14 10.100 1.765 -2.941 1.00 0.00 H new ATOM 0 HA SER A 14 9.095 3.976 -4.638 1.00 0.00 H new ATOM 0 HB2 SER A 14 11.418 3.659 -5.679 1.00 0.00 H new ATOM 0 HB3 SER A 14 11.431 4.269 -4.036 1.00 0.00 H new ATOM 0 HG SER A 14 12.927 2.494 -4.326 1.00 0.00 H new ATOM 190 N GLY A 15 8.626 1.025 -5.238 1.00 0.00 N ATOM 191 CA GLY A 15 8.205 0.035 -6.201 1.00 0.00 C ATOM 192 C GLY A 15 6.754 0.190 -6.609 1.00 0.00 C ATOM 193 O GLY A 15 6.299 1.317 -6.862 1.00 0.00 O ATOM 0 H GLY A 15 8.396 0.804 -4.269 1.00 0.00 H new ATOM 0 HA2 GLY A 15 8.836 0.106 -7.087 1.00 0.00 H new ATOM 0 HA3 GLY A 15 8.355 -0.960 -5.781 1.00 0.00 H new ATOM 197 N PRO A 16 6.004 -0.930 -6.704 1.00 0.00 N ATOM 198 CA PRO A 16 4.584 -0.929 -7.067 1.00 0.00 C ATOM 199 C PRO A 16 3.713 -0.217 -6.050 1.00 0.00 C ATOM 200 O PRO A 16 3.215 -0.829 -5.112 1.00 0.00 O ATOM 201 CB PRO A 16 4.199 -2.413 -7.117 1.00 0.00 C ATOM 202 CG PRO A 16 5.481 -3.137 -7.209 1.00 0.00 C ATOM 203 CD PRO A 16 6.492 -2.300 -6.491 1.00 0.00 C ATOM 0 HA PRO A 16 4.432 -0.400 -8.007 1.00 0.00 H new ATOM 0 HB2 PRO A 16 3.643 -2.707 -6.227 1.00 0.00 H new ATOM 0 HB3 PRO A 16 3.562 -2.627 -7.976 1.00 0.00 H new ATOM 0 HG2 PRO A 16 5.402 -4.125 -6.755 1.00 0.00 H new ATOM 0 HG3 PRO A 16 5.769 -3.286 -8.250 1.00 0.00 H new ATOM 0 HD2 PRO A 16 6.542 -2.550 -5.431 1.00 0.00 H new ATOM 0 HD3 PRO A 16 7.493 -2.439 -6.899 1.00 0.00 H new ATOM 211 N THR A 17 3.557 1.069 -6.220 1.00 0.00 N ATOM 212 CA THR A 17 2.739 1.839 -5.339 1.00 0.00 C ATOM 213 C THR A 17 1.280 1.762 -5.763 1.00 0.00 C ATOM 214 O THR A 17 0.364 2.069 -4.997 1.00 0.00 O ATOM 215 CB THR A 17 3.240 3.293 -5.262 1.00 0.00 C ATOM 216 OG1 THR A 17 3.424 3.823 -6.596 1.00 0.00 O ATOM 217 CG2 THR A 17 4.559 3.362 -4.510 1.00 0.00 C ATOM 0 H THR A 17 3.993 1.604 -6.971 1.00 0.00 H new ATOM 0 HA THR A 17 2.811 1.419 -4.336 1.00 0.00 H new ATOM 0 HB THR A 17 2.495 3.886 -4.731 1.00 0.00 H new ATOM 0 HG1 THR A 17 3.741 4.749 -6.539 1.00 0.00 H new ATOM 0 HG21 THR A 17 4.899 4.397 -4.465 1.00 0.00 H new ATOM 0 HG22 THR A 17 4.421 2.981 -3.498 1.00 0.00 H new ATOM 0 HG23 THR A 17 5.305 2.758 -5.027 1.00 0.00 H new ATOM 225 N VAL A 18 1.074 1.319 -6.982 1.00 0.00 N ATOM 226 CA VAL A 18 -0.243 1.152 -7.526 1.00 0.00 C ATOM 227 C VAL A 18 -0.802 -0.186 -7.054 1.00 0.00 C ATOM 228 O VAL A 18 -0.133 -1.226 -7.175 1.00 0.00 O ATOM 229 CB VAL A 18 -0.213 1.178 -9.071 1.00 0.00 C ATOM 230 CG1 VAL A 18 -1.613 1.053 -9.647 1.00 0.00 C ATOM 231 CG2 VAL A 18 0.458 2.449 -9.577 1.00 0.00 C ATOM 0 H VAL A 18 1.825 1.064 -7.624 1.00 0.00 H new ATOM 0 HA VAL A 18 -0.873 1.973 -7.183 1.00 0.00 H new ATOM 0 HB VAL A 18 0.371 0.321 -9.407 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -1.562 1.074 -10.736 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -2.057 0.112 -9.323 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -2.226 1.883 -9.296 1.00 0.00 H new ATOM 0 HG21 VAL A 18 0.468 2.446 -10.667 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -0.095 3.319 -9.222 1.00 0.00 H new ATOM 0 HG23 VAL A 18 1.482 2.493 -9.205 1.00 0.00 H new ATOM 241 N CYS A 19 -1.990 -0.164 -6.533 1.00 0.00 N ATOM 242 CA CYS A 19 -2.618 -1.353 -6.027 1.00 0.00 C ATOM 243 C CYS A 19 -3.385 -2.073 -7.126 1.00 0.00 C ATOM 244 O CYS A 19 -3.551 -1.547 -8.243 1.00 0.00 O ATOM 245 CB CYS A 19 -3.551 -1.011 -4.873 1.00 0.00 C ATOM 246 SG CYS A 19 -2.735 -0.251 -3.444 1.00 0.00 S ATOM 0 H CYS A 19 -2.556 0.680 -6.445 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.836 -2.019 -5.662 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -4.324 -0.334 -5.236 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -4.053 -1.922 -4.546 1.00 0.00 H new ATOM 251 N ALA A 20 -3.804 -3.284 -6.823 1.00 0.00 N ATOM 252 CA ALA A 20 -4.609 -4.101 -7.706 1.00 0.00 C ATOM 253 C ALA A 20 -5.925 -3.402 -8.038 1.00 0.00 C ATOM 254 O ALA A 20 -6.407 -2.552 -7.266 1.00 0.00 O ATOM 255 CB ALA A 20 -4.889 -5.437 -7.042 1.00 0.00 C ATOM 0 H ALA A 20 -3.589 -3.738 -5.935 1.00 0.00 H new ATOM 0 HA ALA A 20 -4.061 -4.260 -8.634 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -5.495 -6.053 -7.706 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -3.947 -5.945 -6.835 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -5.426 -5.273 -6.108 1.00 0.00 H new ATOM 261 N SER A 21 -6.495 -3.749 -9.161 1.00 0.00 N ATOM 262 CA SER A 21 -7.731 -3.159 -9.609 1.00 0.00 C ATOM 263 C SER A 21 -8.870 -3.512 -8.641 1.00 0.00 C ATOM 264 O SER A 21 -9.286 -4.678 -8.543 1.00 0.00 O ATOM 265 CB SER A 21 -8.039 -3.673 -11.007 1.00 0.00 C ATOM 266 OG SER A 21 -6.913 -3.496 -11.865 1.00 0.00 O ATOM 0 H SER A 21 -6.114 -4.452 -9.795 1.00 0.00 H new ATOM 0 HA SER A 21 -7.635 -2.074 -9.633 1.00 0.00 H new ATOM 0 HB2 SER A 21 -8.306 -4.729 -10.962 1.00 0.00 H new ATOM 0 HB3 SER A 21 -8.900 -3.143 -11.414 1.00 0.00 H new ATOM 0 HG SER A 21 -7.127 -3.833 -12.760 1.00 0.00 H new ATOM 272 N GLY A 22 -9.357 -2.522 -7.937 1.00 0.00 N ATOM 273 CA GLY A 22 -10.397 -2.733 -6.975 1.00 0.00 C ATOM 274 C GLY A 22 -9.904 -2.554 -5.558 1.00 0.00 C ATOM 275 O GLY A 22 -10.626 -2.842 -4.606 1.00 0.00 O ATOM 0 H GLY A 22 -9.043 -1.555 -8.017 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -11.213 -2.036 -7.165 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -10.802 -3.738 -7.094 1.00 0.00 H new ATOM 279 N THR A 23 -8.671 -2.113 -5.402 1.00 0.00 N ATOM 280 CA THR A 23 -8.131 -1.865 -4.080 1.00 0.00 C ATOM 281 C THR A 23 -7.610 -0.439 -3.979 1.00 0.00 C ATOM 282 O THR A 23 -7.228 0.167 -4.996 1.00 0.00 O ATOM 283 CB THR A 23 -7.019 -2.884 -3.687 1.00 0.00 C ATOM 284 OG1 THR A 23 -5.966 -2.884 -4.646 1.00 0.00 O ATOM 285 CG2 THR A 23 -7.575 -4.286 -3.578 1.00 0.00 C ATOM 0 H THR A 23 -8.028 -1.920 -6.170 1.00 0.00 H new ATOM 0 HA THR A 23 -8.948 -1.999 -3.371 1.00 0.00 H new ATOM 0 HB THR A 23 -6.631 -2.573 -2.717 1.00 0.00 H new ATOM 0 HG1 THR A 23 -6.337 -3.038 -5.540 1.00 0.00 H new ATOM 0 HG21 THR A 23 -6.776 -4.974 -3.303 1.00 0.00 H new ATOM 0 HG22 THR A 23 -8.354 -4.310 -2.816 1.00 0.00 H new ATOM 0 HG23 THR A 23 -7.997 -4.586 -4.537 1.00 0.00 H new ATOM 293 N THR A 24 -7.624 0.095 -2.796 1.00 0.00 N ATOM 294 CA THR A 24 -7.183 1.440 -2.545 1.00 0.00 C ATOM 295 C THR A 24 -5.951 1.449 -1.654 1.00 0.00 C ATOM 296 O THR A 24 -5.859 0.659 -0.712 1.00 0.00 O ATOM 297 CB THR A 24 -8.312 2.263 -1.881 1.00 0.00 C ATOM 298 OG1 THR A 24 -8.884 1.533 -0.763 1.00 0.00 O ATOM 299 CG2 THR A 24 -9.402 2.596 -2.881 1.00 0.00 C ATOM 0 H THR A 24 -7.947 -0.396 -1.962 1.00 0.00 H new ATOM 0 HA THR A 24 -6.925 1.893 -3.502 1.00 0.00 H new ATOM 0 HB THR A 24 -7.875 3.193 -1.517 1.00 0.00 H new ATOM 0 HG1 THR A 24 -8.451 0.657 -0.689 1.00 0.00 H new ATOM 0 HG21 THR A 24 -10.183 3.175 -2.388 1.00 0.00 H new ATOM 0 HG22 THR A 24 -8.979 3.179 -3.699 1.00 0.00 H new ATOM 0 HG23 THR A 24 -9.828 1.674 -3.275 1.00 0.00 H new ATOM 307 N CYS A 25 -5.012 2.312 -1.947 1.00 0.00 N ATOM 308 CA CYS A 25 -3.833 2.433 -1.124 1.00 0.00 C ATOM 309 C CYS A 25 -4.138 3.344 0.037 1.00 0.00 C ATOM 310 O CYS A 25 -4.370 4.547 -0.141 1.00 0.00 O ATOM 311 CB CYS A 25 -2.626 2.965 -1.911 1.00 0.00 C ATOM 312 SG CYS A 25 -1.117 3.178 -0.897 1.00 0.00 S ATOM 0 H CYS A 25 -5.040 2.942 -2.749 1.00 0.00 H new ATOM 0 HA CYS A 25 -3.565 1.439 -0.766 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.408 2.280 -2.730 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -2.890 3.923 -2.358 1.00 0.00 H new ATOM 317 N GLN A 26 -4.202 2.775 1.198 1.00 0.00 N ATOM 318 CA GLN A 26 -4.489 3.515 2.385 1.00 0.00 C ATOM 319 C GLN A 26 -3.247 3.568 3.251 1.00 0.00 C ATOM 320 O GLN A 26 -2.750 2.532 3.720 1.00 0.00 O ATOM 321 CB GLN A 26 -5.673 2.880 3.116 1.00 0.00 C ATOM 322 CG GLN A 26 -6.934 2.845 2.256 1.00 0.00 C ATOM 323 CD GLN A 26 -8.110 2.144 2.894 1.00 0.00 C ATOM 324 OE1 GLN A 26 -8.274 2.124 4.122 1.00 0.00 O ATOM 325 NE2 GLN A 26 -8.950 1.567 2.071 1.00 0.00 N ATOM 0 H GLN A 26 -4.056 1.777 1.350 1.00 0.00 H new ATOM 0 HA GLN A 26 -4.770 4.538 2.136 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -5.411 1.865 3.414 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -5.875 3.439 4.030 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -7.224 3.868 2.017 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -6.701 2.351 1.313 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -8.784 1.603 1.065 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -9.770 1.082 2.436 1.00 0.00 H new ATOM 334 N VAL A 27 -2.728 4.761 3.423 1.00 0.00 N ATOM 335 CA VAL A 27 -1.523 4.988 4.188 1.00 0.00 C ATOM 336 C VAL A 27 -1.868 4.979 5.684 1.00 0.00 C ATOM 337 O VAL A 27 -2.381 5.959 6.234 1.00 0.00 O ATOM 338 CB VAL A 27 -0.811 6.320 3.758 1.00 0.00 C ATOM 339 CG1 VAL A 27 0.505 6.506 4.466 1.00 0.00 C ATOM 340 CG2 VAL A 27 -0.622 6.376 2.246 1.00 0.00 C ATOM 0 H VAL A 27 -3.134 5.611 3.032 1.00 0.00 H new ATOM 0 HA VAL A 27 -0.814 4.185 3.987 1.00 0.00 H new ATOM 0 HB VAL A 27 -1.462 7.143 4.054 1.00 0.00 H new ATOM 0 HG11 VAL A 27 0.965 7.439 4.140 1.00 0.00 H new ATOM 0 HG12 VAL A 27 0.337 6.541 5.542 1.00 0.00 H new ATOM 0 HG13 VAL A 27 1.167 5.673 4.229 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -0.127 7.309 1.976 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -0.010 5.533 1.924 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -1.594 6.326 1.756 1.00 0.00 H new ATOM 350 N LEU A 28 -1.633 3.838 6.299 1.00 0.00 N ATOM 351 CA LEU A 28 -1.994 3.579 7.693 1.00 0.00 C ATOM 352 C LEU A 28 -0.975 4.233 8.610 1.00 0.00 C ATOM 353 O LEU A 28 -1.306 4.864 9.621 1.00 0.00 O ATOM 354 CB LEU A 28 -2.012 2.061 7.930 1.00 0.00 C ATOM 355 CG LEU A 28 -2.914 1.240 6.992 1.00 0.00 C ATOM 356 CD1 LEU A 28 -2.763 -0.238 7.262 1.00 0.00 C ATOM 357 CD2 LEU A 28 -4.364 1.644 7.142 1.00 0.00 C ATOM 0 H LEU A 28 -1.179 3.046 5.844 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.980 3.993 7.905 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.992 1.687 7.839 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.328 1.878 8.957 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.600 1.445 5.969 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.410 -0.799 6.587 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.726 -0.533 7.100 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.044 -0.450 8.294 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.979 1.048 6.468 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.684 1.475 8.170 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.475 2.700 6.896 1.00 0.00 H new ATOM 369 N ASN A 29 0.251 4.070 8.246 1.00 0.00 N ATOM 370 CA ASN A 29 1.370 4.677 8.912 1.00 0.00 C ATOM 371 C ASN A 29 2.097 5.370 7.816 1.00 0.00 C ATOM 372 O ASN A 29 1.913 4.982 6.684 1.00 0.00 O ATOM 373 CB ASN A 29 2.308 3.625 9.556 1.00 0.00 C ATOM 374 CG ASN A 29 1.674 2.804 10.659 1.00 0.00 C ATOM 375 OD1 ASN A 29 1.144 1.669 10.310 1.00 0.00 O flip ATOM 376 ND2 ASN A 29 1.697 3.186 11.827 1.00 0.00 N flip ATOM 0 H ASN A 29 0.519 3.492 7.450 1.00 0.00 H new ATOM 0 HA ASN A 29 1.045 5.331 9.721 1.00 0.00 H new ATOM 0 HB2 ASN A 29 2.663 2.950 8.778 1.00 0.00 H new ATOM 0 HB3 ASN A 29 3.183 4.136 9.959 1.00 0.00 H new ATOM 0 HD21 ASN A 29 2.122 4.083 12.062 1.00 0.00 H new ATOM 0 HD22 ASN A 29 1.291 2.606 12.561 1.00 0.00 H new ATOM 383 N PRO A 30 2.961 6.353 8.089 1.00 0.00 N ATOM 384 CA PRO A 30 3.642 7.103 7.023 1.00 0.00 C ATOM 385 C PRO A 30 4.439 6.187 6.099 1.00 0.00 C ATOM 386 O PRO A 30 4.600 6.461 4.916 1.00 0.00 O ATOM 387 CB PRO A 30 4.588 8.035 7.777 1.00 0.00 C ATOM 388 CG PRO A 30 4.020 8.135 9.152 1.00 0.00 C ATOM 389 CD PRO A 30 3.358 6.817 9.427 1.00 0.00 C ATOM 0 HA PRO A 30 2.932 7.626 6.382 1.00 0.00 H new ATOM 0 HB2 PRO A 30 5.602 7.635 7.797 1.00 0.00 H new ATOM 0 HB3 PRO A 30 4.641 9.014 7.300 1.00 0.00 H new ATOM 0 HG2 PRO A 30 4.803 8.338 9.883 1.00 0.00 H new ATOM 0 HG3 PRO A 30 3.302 8.953 9.218 1.00 0.00 H new ATOM 0 HD2 PRO A 30 4.040 6.117 9.910 1.00 0.00 H new ATOM 0 HD3 PRO A 30 2.497 6.929 10.086 1.00 0.00 H new ATOM 397 N TYR A 31 4.914 5.079 6.642 1.00 0.00 N ATOM 398 CA TYR A 31 5.710 4.156 5.868 1.00 0.00 C ATOM 399 C TYR A 31 4.896 2.926 5.486 1.00 0.00 C ATOM 400 O TYR A 31 5.161 2.304 4.469 1.00 0.00 O ATOM 401 CB TYR A 31 6.925 3.710 6.694 1.00 0.00 C ATOM 402 CG TYR A 31 7.769 4.851 7.219 1.00 0.00 C ATOM 403 CD1 TYR A 31 7.416 5.520 8.386 1.00 0.00 C ATOM 404 CD2 TYR A 31 8.907 5.263 6.551 1.00 0.00 C ATOM 405 CE1 TYR A 31 8.166 6.561 8.861 1.00 0.00 C ATOM 406 CE2 TYR A 31 9.668 6.307 7.028 1.00 0.00 C ATOM 407 CZ TYR A 31 9.291 6.953 8.180 1.00 0.00 C ATOM 408 OH TYR A 31 10.045 8.000 8.657 1.00 0.00 O ATOM 0 H TYR A 31 4.761 4.802 7.612 1.00 0.00 H new ATOM 0 HA TYR A 31 6.035 4.662 4.959 1.00 0.00 H new ATOM 0 HB2 TYR A 31 6.578 3.112 7.536 1.00 0.00 H new ATOM 0 HB3 TYR A 31 7.551 3.063 6.079 1.00 0.00 H new ATOM 0 HD1 TYR A 31 6.534 5.212 8.927 1.00 0.00 H new ATOM 0 HD2 TYR A 31 9.203 4.759 5.643 1.00 0.00 H new ATOM 0 HE1 TYR A 31 7.874 7.071 9.767 1.00 0.00 H new ATOM 0 HE2 TYR A 31 10.557 6.616 6.499 1.00 0.00 H new ATOM 0 HH TYR A 31 10.808 8.152 8.061 1.00 0.00 H new ATOM 418 N TYR A 32 3.877 2.602 6.264 1.00 0.00 N ATOM 419 CA TYR A 32 3.088 1.434 5.954 1.00 0.00 C ATOM 420 C TYR A 32 1.769 1.836 5.349 1.00 0.00 C ATOM 421 O TYR A 32 0.910 2.400 6.033 1.00 0.00 O ATOM 422 CB TYR A 32 2.857 0.534 7.178 1.00 0.00 C ATOM 423 CG TYR A 32 2.306 -0.838 6.809 1.00 0.00 C ATOM 424 CD1 TYR A 32 0.938 -1.119 6.852 1.00 0.00 C ATOM 425 CD2 TYR A 32 3.165 -1.851 6.405 1.00 0.00 C ATOM 426 CE1 TYR A 32 0.459 -2.374 6.505 1.00 0.00 C ATOM 427 CE2 TYR A 32 2.693 -3.099 6.056 1.00 0.00 C ATOM 428 CZ TYR A 32 1.343 -3.358 6.108 1.00 0.00 C ATOM 429 OH TYR A 32 0.879 -4.617 5.773 1.00 0.00 O ATOM 0 H TYR A 32 3.586 3.119 7.093 1.00 0.00 H new ATOM 0 HA TYR A 32 3.658 0.851 5.230 1.00 0.00 H new ATOM 0 HB2 TYR A 32 3.798 0.410 7.714 1.00 0.00 H new ATOM 0 HB3 TYR A 32 2.164 1.027 7.860 1.00 0.00 H new ATOM 0 HD1 TYR A 32 0.245 -0.350 7.159 1.00 0.00 H new ATOM 0 HD2 TYR A 32 4.227 -1.657 6.363 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -0.600 -2.580 6.545 1.00 0.00 H new ATOM 0 HE2 TYR A 32 3.381 -3.870 5.743 1.00 0.00 H new ATOM 0 HH TYR A 32 1.634 -5.186 5.516 1.00 0.00 H new ATOM 439 N SER A 33 1.588 1.510 4.130 1.00 0.00 N ATOM 440 CA SER A 33 0.372 1.788 3.445 1.00 0.00 C ATOM 441 C SER A 33 -0.105 0.484 2.894 1.00 0.00 C ATOM 442 O SER A 33 0.695 -0.265 2.360 1.00 0.00 O ATOM 443 CB SER A 33 0.645 2.759 2.321 1.00 0.00 C ATOM 444 OG SER A 33 1.379 3.870 2.785 1.00 0.00 O ATOM 0 H SER A 33 2.288 1.033 3.562 1.00 0.00 H new ATOM 0 HA SER A 33 -0.375 2.232 4.104 1.00 0.00 H new ATOM 0 HB2 SER A 33 1.199 2.257 1.528 1.00 0.00 H new ATOM 0 HB3 SER A 33 -0.297 3.095 1.888 1.00 0.00 H new ATOM 0 HG SER A 33 1.753 4.357 2.021 1.00 0.00 H new ATOM 450 N GLN A 34 -1.349 0.195 3.017 1.00 0.00 N ATOM 451 CA GLN A 34 -1.826 -1.085 2.598 1.00 0.00 C ATOM 452 C GLN A 34 -2.903 -0.928 1.536 1.00 0.00 C ATOM 453 O GLN A 34 -3.625 0.073 1.518 1.00 0.00 O ATOM 454 CB GLN A 34 -2.336 -1.850 3.821 1.00 0.00 C ATOM 455 CG GLN A 34 -2.636 -3.315 3.580 1.00 0.00 C ATOM 456 CD GLN A 34 -3.086 -4.031 4.835 1.00 0.00 C ATOM 457 OE1 GLN A 34 -3.720 -3.443 5.717 1.00 0.00 O ATOM 458 NE2 GLN A 34 -2.739 -5.286 4.943 1.00 0.00 N ATOM 0 H GLN A 34 -2.058 0.819 3.402 1.00 0.00 H new ATOM 0 HA GLN A 34 -1.015 -1.657 2.146 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -1.593 -1.773 4.615 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -3.242 -1.364 4.183 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -3.411 -3.403 2.818 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -1.745 -3.805 3.186 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -2.215 -5.737 4.193 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -2.992 -5.815 5.778 1.00 0.00 H new ATOM 467 N CYS A 35 -2.963 -1.870 0.633 1.00 0.00 N ATOM 468 CA CYS A 35 -3.971 -1.877 -0.398 1.00 0.00 C ATOM 469 C CYS A 35 -5.198 -2.584 0.114 1.00 0.00 C ATOM 470 O CYS A 35 -5.198 -3.812 0.276 1.00 0.00 O ATOM 471 CB CYS A 35 -3.465 -2.589 -1.656 1.00 0.00 C ATOM 472 SG CYS A 35 -1.999 -1.840 -2.410 1.00 0.00 S ATOM 0 H CYS A 35 -2.314 -2.656 0.590 1.00 0.00 H new ATOM 0 HA CYS A 35 -4.209 -0.845 -0.657 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.239 -3.625 -1.405 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.267 -2.608 -2.394 1.00 0.00 H new ATOM 477 N LEU A 36 -6.211 -1.838 0.399 1.00 0.00 N ATOM 478 CA LEU A 36 -7.443 -2.383 0.873 1.00 0.00 C ATOM 479 C LEU A 36 -8.469 -2.220 -0.198 1.00 0.00 C ATOM 480 O LEU A 36 -8.977 -3.239 -0.679 1.00 0.00 O ATOM 481 CB LEU A 36 -7.929 -1.765 2.204 1.00 0.00 C ATOM 482 CG LEU A 36 -7.048 -1.967 3.456 1.00 0.00 C ATOM 483 CD1 LEU A 36 -6.578 -3.408 3.613 1.00 0.00 C ATOM 484 CD2 LEU A 36 -5.902 -0.985 3.518 1.00 0.00 C ATOM 485 OXT LEU A 36 -8.674 -1.080 -0.649 1.00 0.00 O ATOM 0 H LEU A 36 -6.210 -0.822 0.309 1.00 0.00 H new ATOM 0 HA LEU A 36 -7.278 -3.437 1.096 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -8.052 -0.693 2.050 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -8.917 -2.171 2.421 1.00 0.00 H new ATOM 0 HG LEU A 36 -7.687 -1.755 4.313 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -5.963 -3.494 4.508 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -7.443 -4.065 3.702 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -5.992 -3.697 2.741 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -5.313 -1.169 4.417 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -5.270 -1.108 2.639 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -6.295 0.031 3.544 1.00 0.00 H new TER 497 LEU A 36