USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 227 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 150:sc= -0.0514 USER MOD Set 1.2: A 34 GLN : amide:sc= -1.14 K(o=-1.2,f=-2.3!) USER MOD Set 2.1: A 24 THR OG1 : rot 3:sc= 1.48 USER MOD Set 2.2: A 26 GLN : amide:sc= 0.334 K(o=1.8,f=0.26) USER MOD Set 3.1: A 2 GLN : amide:sc= 0.119 K(o=-0.093,f=-5.3!) USER MOD Set 3.2: A 13 TYR OH : rot 180:sc= -0.213 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 HIS : no HD1:sc= 0 X(o=0,f=-0.0084) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= 0 K(o=0,f=-0.87) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0282 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot -39:sc= -0.458! USER MOD Single : A 29 ASN : amide:sc=-0.00787 X(o=-0.0079,f=-0.25) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 16 N GLN A 2 -5.302 5.994 -2.113 1.00 0.00 N ATOM 17 CA GLN A 2 -4.140 6.255 -1.344 1.00 0.00 C ATOM 18 C GLN A 2 -3.146 6.981 -2.227 1.00 0.00 C ATOM 19 O GLN A 2 -3.028 6.684 -3.420 1.00 0.00 O ATOM 20 CB GLN A 2 -3.545 4.980 -0.742 1.00 0.00 C ATOM 21 CG GLN A 2 -2.428 5.275 0.242 1.00 0.00 C ATOM 22 CD GLN A 2 -2.896 6.198 1.354 1.00 0.00 C ATOM 23 OE1 GLN A 2 -2.835 7.431 1.223 1.00 0.00 O ATOM 24 NE2 GLN A 2 -3.350 5.638 2.432 1.00 0.00 N ATOM 0 HA GLN A 2 -4.402 6.882 -0.492 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -4.331 4.418 -0.238 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -3.163 4.347 -1.543 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -2.064 4.342 0.671 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -1.590 5.732 -0.284 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -3.385 4.621 2.503 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -3.672 6.215 3.209 1.00 0.00 H new ATOM 33 N SER A 3 -2.474 7.927 -1.660 1.00 0.00 N ATOM 34 CA SER A 3 -1.586 8.776 -2.387 1.00 0.00 C ATOM 35 C SER A 3 -0.233 8.089 -2.626 1.00 0.00 C ATOM 36 O SER A 3 0.089 7.062 -1.996 1.00 0.00 O ATOM 37 CB SER A 3 -1.411 10.062 -1.596 1.00 0.00 C ATOM 38 OG SER A 3 -2.688 10.608 -1.245 1.00 0.00 O ATOM 0 H SER A 3 -2.526 8.136 -0.663 1.00 0.00 H new ATOM 0 HA SER A 3 -2.006 8.996 -3.369 1.00 0.00 H new ATOM 0 HB2 SER A 3 -0.831 9.866 -0.694 1.00 0.00 H new ATOM 0 HB3 SER A 3 -0.848 10.786 -2.186 1.00 0.00 H new ATOM 0 HG SER A 3 -2.561 11.435 -0.735 1.00 0.00 H new ATOM 44 N HIS A 4 0.544 8.645 -3.533 1.00 0.00 N ATOM 45 CA HIS A 4 1.859 8.137 -3.855 1.00 0.00 C ATOM 46 C HIS A 4 2.750 8.326 -2.618 1.00 0.00 C ATOM 47 O HIS A 4 2.790 9.417 -2.046 1.00 0.00 O ATOM 48 CB HIS A 4 2.406 8.898 -5.078 1.00 0.00 C ATOM 49 CG HIS A 4 3.670 8.351 -5.679 1.00 0.00 C ATOM 50 ND1 HIS A 4 4.738 9.142 -6.024 1.00 0.00 N ATOM 51 CD2 HIS A 4 3.995 7.101 -6.073 1.00 0.00 C ATOM 52 CE1 HIS A 4 5.657 8.402 -6.606 1.00 0.00 C ATOM 53 NE2 HIS A 4 5.227 7.168 -6.643 1.00 0.00 N ATOM 0 H HIS A 4 0.277 9.469 -4.071 1.00 0.00 H new ATOM 0 HA HIS A 4 1.831 7.078 -4.111 1.00 0.00 H new ATOM 0 HB2 HIS A 4 1.635 8.910 -5.849 1.00 0.00 H new ATOM 0 HB3 HIS A 4 2.583 9.934 -4.788 1.00 0.00 H new ATOM 0 HD2 HIS A 4 3.389 6.214 -5.957 1.00 0.00 H new ATOM 0 HE1 HIS A 4 6.604 8.754 -6.988 1.00 0.00 H new ATOM 0 HE2 HIS A 4 5.737 6.378 -7.038 1.00 0.00 H new ATOM 62 N TYR A 5 3.403 7.243 -2.205 1.00 0.00 N ATOM 63 CA TYR A 5 4.224 7.157 -0.980 1.00 0.00 C ATOM 64 C TYR A 5 3.368 7.001 0.273 1.00 0.00 C ATOM 65 O TYR A 5 3.875 7.061 1.396 1.00 0.00 O ATOM 66 CB TYR A 5 5.252 8.301 -0.814 1.00 0.00 C ATOM 67 CG TYR A 5 6.354 8.298 -1.842 1.00 0.00 C ATOM 68 CD1 TYR A 5 7.324 7.305 -1.837 1.00 0.00 C ATOM 69 CD2 TYR A 5 6.435 9.287 -2.807 1.00 0.00 C ATOM 70 CE1 TYR A 5 8.337 7.295 -2.766 1.00 0.00 C ATOM 71 CE2 TYR A 5 7.447 9.285 -3.739 1.00 0.00 C ATOM 72 CZ TYR A 5 8.394 8.285 -3.715 1.00 0.00 C ATOM 73 OH TYR A 5 9.396 8.276 -4.648 1.00 0.00 O ATOM 0 H TYR A 5 3.380 6.366 -2.725 1.00 0.00 H new ATOM 0 HA TYR A 5 4.814 6.250 -1.110 1.00 0.00 H new ATOM 0 HB2 TYR A 5 4.727 9.255 -0.863 1.00 0.00 H new ATOM 0 HB3 TYR A 5 5.697 8.233 0.179 1.00 0.00 H new ATOM 0 HD1 TYR A 5 7.282 6.526 -1.090 1.00 0.00 H new ATOM 0 HD2 TYR A 5 5.693 10.072 -2.829 1.00 0.00 H new ATOM 0 HE1 TYR A 5 9.083 6.514 -2.749 1.00 0.00 H new ATOM 0 HE2 TYR A 5 7.499 10.064 -4.486 1.00 0.00 H new ATOM 0 HH TYR A 5 9.292 9.044 -5.247 1.00 0.00 H new ATOM 83 N GLY A 6 2.100 6.736 0.080 1.00 0.00 N ATOM 84 CA GLY A 6 1.219 6.490 1.189 1.00 0.00 C ATOM 85 C GLY A 6 1.128 5.013 1.460 1.00 0.00 C ATOM 86 O GLY A 6 1.490 4.199 0.591 1.00 0.00 O ATOM 0 H GLY A 6 1.656 6.686 -0.837 1.00 0.00 H new ATOM 0 HA2 GLY A 6 1.584 7.008 2.076 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.228 6.889 0.972 1.00 0.00 H new ATOM 90 N GLN A 7 0.671 4.656 2.632 1.00 0.00 N ATOM 91 CA GLN A 7 0.544 3.268 3.014 1.00 0.00 C ATOM 92 C GLN A 7 -0.755 2.738 2.436 1.00 0.00 C ATOM 93 O GLN A 7 -1.829 3.133 2.871 1.00 0.00 O ATOM 94 CB GLN A 7 0.549 3.142 4.541 1.00 0.00 C ATOM 95 CG GLN A 7 0.757 1.726 5.078 1.00 0.00 C ATOM 96 CD GLN A 7 0.788 1.691 6.599 1.00 0.00 C ATOM 97 OE1 GLN A 7 1.162 2.666 7.244 1.00 0.00 O ATOM 98 NE2 GLN A 7 0.457 0.568 7.179 1.00 0.00 N ATOM 0 H GLN A 7 0.376 5.317 3.351 1.00 0.00 H new ATOM 0 HA GLN A 7 1.383 2.688 2.629 1.00 0.00 H new ATOM 0 HB2 GLN A 7 1.335 3.783 4.940 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -0.398 3.523 4.924 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -0.044 1.080 4.717 1.00 0.00 H new ATOM 0 HG3 GLN A 7 1.692 1.324 4.687 1.00 0.00 H new ATOM 0 HE21 GLN A 7 0.150 -0.225 6.616 1.00 0.00 H new ATOM 0 HE22 GLN A 7 0.506 0.485 8.194 1.00 0.00 H new ATOM 107 N CYS A 8 -0.649 1.891 1.444 1.00 0.00 N ATOM 108 CA CYS A 8 -1.817 1.370 0.747 1.00 0.00 C ATOM 109 C CYS A 8 -2.569 0.347 1.567 1.00 0.00 C ATOM 110 O CYS A 8 -3.713 0.552 1.919 1.00 0.00 O ATOM 111 CB CYS A 8 -1.424 0.803 -0.614 1.00 0.00 C ATOM 112 SG CYS A 8 0.019 -0.319 -0.577 1.00 0.00 S ATOM 0 H CYS A 8 0.241 1.539 1.091 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.498 2.207 0.591 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.276 0.265 -1.030 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.208 1.630 -1.290 1.00 0.00 H new ATOM 117 N GLY A 9 -1.933 -0.743 1.885 1.00 0.00 N ATOM 118 CA GLY A 9 -2.613 -1.749 2.619 1.00 0.00 C ATOM 119 C GLY A 9 -1.740 -2.885 2.965 1.00 0.00 C ATOM 120 O GLY A 9 -1.625 -3.833 2.205 1.00 0.00 O ATOM 0 H GLY A 9 -0.962 -0.949 1.649 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -3.018 -1.315 3.533 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -3.459 -2.110 2.035 1.00 0.00 H new ATOM 124 N GLY A 10 -1.096 -2.781 4.078 1.00 0.00 N ATOM 125 CA GLY A 10 -0.311 -3.865 4.561 1.00 0.00 C ATOM 126 C GLY A 10 -1.097 -4.615 5.598 1.00 0.00 C ATOM 127 O GLY A 10 -2.301 -4.342 5.785 1.00 0.00 O ATOM 0 H GLY A 10 -1.098 -1.952 4.673 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.041 -4.529 3.740 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.620 -3.494 4.990 1.00 0.00 H new ATOM 131 N ILE A 11 -0.466 -5.528 6.268 1.00 0.00 N ATOM 132 CA ILE A 11 -1.114 -6.286 7.310 1.00 0.00 C ATOM 133 C ILE A 11 -1.440 -5.377 8.503 1.00 0.00 C ATOM 134 O ILE A 11 -0.567 -4.679 9.017 1.00 0.00 O ATOM 135 CB ILE A 11 -0.227 -7.482 7.748 1.00 0.00 C ATOM 136 CG1 ILE A 11 -0.022 -8.432 6.561 1.00 0.00 C ATOM 137 CG2 ILE A 11 -0.842 -8.224 8.928 1.00 0.00 C ATOM 138 CD1 ILE A 11 0.911 -9.583 6.845 1.00 0.00 C ATOM 0 H ILE A 11 0.512 -5.774 6.114 1.00 0.00 H new ATOM 0 HA ILE A 11 -2.049 -6.688 6.920 1.00 0.00 H new ATOM 0 HB ILE A 11 0.740 -7.096 8.071 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -0.990 -8.830 6.257 1.00 0.00 H new ATOM 0 HG13 ILE A 11 0.368 -7.863 5.717 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -0.197 -9.056 9.211 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -0.946 -7.542 9.772 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -1.824 -8.605 8.646 1.00 0.00 H new ATOM 0 HD11 ILE A 11 1.001 -10.206 5.955 1.00 0.00 H new ATOM 0 HD12 ILE A 11 1.893 -9.197 7.119 1.00 0.00 H new ATOM 0 HD13 ILE A 11 0.514 -10.179 7.667 1.00 0.00 H new ATOM 150 N GLY A 12 -2.704 -5.338 8.878 1.00 0.00 N ATOM 151 CA GLY A 12 -3.107 -4.551 10.022 1.00 0.00 C ATOM 152 C GLY A 12 -3.420 -3.114 9.664 1.00 0.00 C ATOM 153 O GLY A 12 -3.355 -2.226 10.516 1.00 0.00 O ATOM 0 H GLY A 12 -3.461 -5.837 8.411 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.985 -5.006 10.479 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.313 -4.570 10.768 1.00 0.00 H new ATOM 157 N TYR A 13 -3.724 -2.875 8.410 1.00 0.00 N ATOM 158 CA TYR A 13 -4.087 -1.550 7.949 1.00 0.00 C ATOM 159 C TYR A 13 -5.584 -1.536 7.600 1.00 0.00 C ATOM 160 O TYR A 13 -6.115 -2.554 7.145 1.00 0.00 O ATOM 161 CB TYR A 13 -3.213 -1.166 6.740 1.00 0.00 C ATOM 162 CG TYR A 13 -3.385 0.256 6.268 1.00 0.00 C ATOM 163 CD1 TYR A 13 -4.102 0.546 5.124 1.00 0.00 C ATOM 164 CD2 TYR A 13 -2.837 1.313 6.982 1.00 0.00 C ATOM 165 CE1 TYR A 13 -4.272 1.844 4.702 1.00 0.00 C ATOM 166 CE2 TYR A 13 -2.998 2.615 6.563 1.00 0.00 C ATOM 167 CZ TYR A 13 -3.720 2.874 5.423 1.00 0.00 C ATOM 168 OH TYR A 13 -3.909 4.171 5.009 1.00 0.00 O ATOM 0 H TYR A 13 -3.728 -3.588 7.681 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.911 -0.811 8.731 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.166 -1.325 7.000 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.442 -1.839 5.914 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.537 -0.260 4.551 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.275 1.111 7.882 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -4.838 2.052 3.806 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -2.560 3.426 7.126 1.00 0.00 H new ATOM 0 HH TYR A 13 -3.455 4.781 5.627 1.00 0.00 H new ATOM 178 N SER A 14 -6.264 -0.419 7.820 1.00 0.00 N ATOM 179 CA SER A 14 -7.706 -0.337 7.566 1.00 0.00 C ATOM 180 C SER A 14 -8.111 0.956 6.823 1.00 0.00 C ATOM 181 O SER A 14 -9.259 1.402 6.895 1.00 0.00 O ATOM 182 CB SER A 14 -8.431 -0.456 8.902 1.00 0.00 C ATOM 183 OG SER A 14 -7.798 0.359 9.889 1.00 0.00 O ATOM 0 H SER A 14 -5.847 0.443 8.172 1.00 0.00 H new ATOM 0 HA SER A 14 -7.992 -1.155 6.904 1.00 0.00 H new ATOM 0 HB2 SER A 14 -9.472 -0.154 8.786 1.00 0.00 H new ATOM 0 HB3 SER A 14 -8.435 -1.496 9.229 1.00 0.00 H new ATOM 0 HG SER A 14 -8.276 0.273 10.740 1.00 0.00 H new ATOM 189 N GLY A 15 -7.187 1.520 6.087 1.00 0.00 N ATOM 190 CA GLY A 15 -7.463 2.737 5.346 1.00 0.00 C ATOM 191 C GLY A 15 -7.752 2.441 3.886 1.00 0.00 C ATOM 192 O GLY A 15 -8.257 1.355 3.570 1.00 0.00 O ATOM 0 H GLY A 15 -6.238 1.162 5.981 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -8.315 3.250 5.791 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -6.610 3.412 5.420 1.00 0.00 H new ATOM 196 N PRO A 16 -7.454 3.366 2.975 1.00 0.00 N ATOM 197 CA PRO A 16 -7.683 3.163 1.556 1.00 0.00 C ATOM 198 C PRO A 16 -6.575 2.328 0.898 1.00 0.00 C ATOM 199 O PRO A 16 -5.421 2.749 0.827 1.00 0.00 O ATOM 200 CB PRO A 16 -7.713 4.579 0.991 1.00 0.00 C ATOM 201 CG PRO A 16 -6.861 5.386 1.916 1.00 0.00 C ATOM 202 CD PRO A 16 -6.877 4.693 3.258 1.00 0.00 C ATOM 0 HA PRO A 16 -8.599 2.604 1.366 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -7.324 4.605 -0.027 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -8.731 4.967 0.954 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -5.843 5.461 1.534 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -7.244 6.403 2.004 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -5.873 4.610 3.675 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -7.478 5.242 3.982 1.00 0.00 H new ATOM 210 N THR A 17 -6.938 1.161 0.416 1.00 0.00 N ATOM 211 CA THR A 17 -5.989 0.251 -0.185 1.00 0.00 C ATOM 212 C THR A 17 -5.819 0.512 -1.678 1.00 0.00 C ATOM 213 O THR A 17 -4.811 0.127 -2.286 1.00 0.00 O ATOM 214 CB THR A 17 -6.426 -1.200 0.055 1.00 0.00 C ATOM 215 OG1 THR A 17 -7.818 -1.339 -0.299 1.00 0.00 O ATOM 216 CG2 THR A 17 -6.250 -1.572 1.515 1.00 0.00 C ATOM 0 H THR A 17 -7.898 0.816 0.429 1.00 0.00 H new ATOM 0 HA THR A 17 -5.022 0.420 0.289 1.00 0.00 H new ATOM 0 HB THR A 17 -5.811 -1.859 -0.557 1.00 0.00 H new ATOM 0 HG1 THR A 17 -8.103 -2.265 -0.149 1.00 0.00 H new ATOM 0 HG21 THR A 17 -6.565 -2.604 1.668 1.00 0.00 H new ATOM 0 HG22 THR A 17 -5.201 -1.467 1.793 1.00 0.00 H new ATOM 0 HG23 THR A 17 -6.857 -0.912 2.134 1.00 0.00 H new ATOM 224 N VAL A 18 -6.809 1.159 -2.263 1.00 0.00 N ATOM 225 CA VAL A 18 -6.778 1.496 -3.671 1.00 0.00 C ATOM 226 C VAL A 18 -5.790 2.629 -3.883 1.00 0.00 C ATOM 227 O VAL A 18 -6.006 3.743 -3.392 1.00 0.00 O ATOM 228 CB VAL A 18 -8.182 1.928 -4.188 1.00 0.00 C ATOM 229 CG1 VAL A 18 -8.142 2.278 -5.675 1.00 0.00 C ATOM 230 CG2 VAL A 18 -9.209 0.838 -3.930 1.00 0.00 C ATOM 0 H VAL A 18 -7.653 1.464 -1.778 1.00 0.00 H new ATOM 0 HA VAL A 18 -6.474 0.612 -4.231 1.00 0.00 H new ATOM 0 HB VAL A 18 -8.476 2.822 -3.638 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -9.137 2.576 -6.006 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -7.445 3.100 -5.837 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -7.815 1.408 -6.245 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -10.183 1.161 -4.299 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -8.909 -0.074 -4.446 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -9.273 0.644 -2.859 1.00 0.00 H new ATOM 240 N CYS A 19 -4.711 2.347 -4.570 1.00 0.00 N ATOM 241 CA CYS A 19 -3.699 3.345 -4.829 1.00 0.00 C ATOM 242 C CYS A 19 -4.146 4.354 -5.869 1.00 0.00 C ATOM 243 O CYS A 19 -5.216 4.220 -6.487 1.00 0.00 O ATOM 244 CB CYS A 19 -2.362 2.708 -5.224 1.00 0.00 C ATOM 245 SG CYS A 19 -1.529 1.838 -3.870 1.00 0.00 S ATOM 0 H CYS A 19 -4.509 1.428 -4.963 1.00 0.00 H new ATOM 0 HA CYS A 19 -3.549 3.885 -3.894 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -2.533 2.007 -6.041 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -1.699 3.486 -5.604 1.00 0.00 H new ATOM 250 N ALA A 20 -3.347 5.375 -6.031 1.00 0.00 N ATOM 251 CA ALA A 20 -3.600 6.420 -6.972 1.00 0.00 C ATOM 252 C ALA A 20 -3.443 5.903 -8.384 1.00 0.00 C ATOM 253 O ALA A 20 -2.790 4.860 -8.610 1.00 0.00 O ATOM 254 CB ALA A 20 -2.658 7.575 -6.712 1.00 0.00 C ATOM 0 H ALA A 20 -2.486 5.501 -5.499 1.00 0.00 H new ATOM 0 HA ALA A 20 -4.625 6.772 -6.855 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -2.852 8.371 -7.430 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -2.815 7.952 -5.701 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -1.628 7.235 -6.817 1.00 0.00 H new ATOM 260 N SER A 21 -4.026 6.596 -9.315 1.00 0.00 N ATOM 261 CA SER A 21 -3.981 6.202 -10.688 1.00 0.00 C ATOM 262 C SER A 21 -2.545 6.336 -11.212 1.00 0.00 C ATOM 263 O SER A 21 -1.999 7.437 -11.289 1.00 0.00 O ATOM 264 CB SER A 21 -4.942 7.080 -11.468 1.00 0.00 C ATOM 265 OG SER A 21 -6.223 7.088 -10.831 1.00 0.00 O ATOM 0 H SER A 21 -4.548 7.455 -9.141 1.00 0.00 H new ATOM 0 HA SER A 21 -4.281 5.161 -10.804 1.00 0.00 H new ATOM 0 HB2 SER A 21 -4.551 8.096 -11.530 1.00 0.00 H new ATOM 0 HB3 SER A 21 -5.037 6.712 -12.490 1.00 0.00 H new ATOM 0 HG SER A 21 -6.837 7.658 -11.339 1.00 0.00 H new ATOM 271 N GLY A 22 -1.934 5.212 -11.508 1.00 0.00 N ATOM 272 CA GLY A 22 -0.584 5.215 -11.984 1.00 0.00 C ATOM 273 C GLY A 22 0.405 4.834 -10.910 1.00 0.00 C ATOM 274 O GLY A 22 1.590 5.038 -11.071 1.00 0.00 O ATOM 0 H GLY A 22 -2.357 4.287 -11.425 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.495 4.521 -12.819 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -0.338 6.206 -12.366 1.00 0.00 H new ATOM 278 N THR A 23 -0.083 4.303 -9.803 1.00 0.00 N ATOM 279 CA THR A 23 0.793 3.857 -8.727 1.00 0.00 C ATOM 280 C THR A 23 0.426 2.423 -8.358 1.00 0.00 C ATOM 281 O THR A 23 -0.706 1.984 -8.623 1.00 0.00 O ATOM 282 CB THR A 23 0.687 4.772 -7.471 1.00 0.00 C ATOM 283 OG1 THR A 23 -0.643 4.756 -6.955 1.00 0.00 O ATOM 284 CG2 THR A 23 1.064 6.210 -7.801 1.00 0.00 C ATOM 0 H THR A 23 -1.078 4.169 -9.623 1.00 0.00 H new ATOM 0 HA THR A 23 1.824 3.910 -9.078 1.00 0.00 H new ATOM 0 HB THR A 23 1.381 4.383 -6.726 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.282 4.753 -7.698 1.00 0.00 H new ATOM 0 HG21 THR A 23 0.980 6.823 -6.904 1.00 0.00 H new ATOM 0 HG22 THR A 23 2.090 6.242 -8.168 1.00 0.00 H new ATOM 0 HG23 THR A 23 0.392 6.595 -8.568 1.00 0.00 H new ATOM 292 N THR A 24 1.342 1.687 -7.795 1.00 0.00 N ATOM 293 CA THR A 24 1.079 0.319 -7.416 1.00 0.00 C ATOM 294 C THR A 24 1.295 0.107 -5.919 1.00 0.00 C ATOM 295 O THR A 24 2.181 0.711 -5.330 1.00 0.00 O ATOM 296 CB THR A 24 1.951 -0.666 -8.241 1.00 0.00 C ATOM 297 OG1 THR A 24 3.345 -0.266 -8.216 1.00 0.00 O ATOM 298 CG2 THR A 24 1.470 -0.748 -9.686 1.00 0.00 C ATOM 0 H THR A 24 2.286 2.011 -7.585 1.00 0.00 H new ATOM 0 HA THR A 24 0.032 0.113 -7.636 1.00 0.00 H new ATOM 0 HB THR A 24 1.854 -1.650 -7.783 1.00 0.00 H new ATOM 0 HG1 THR A 24 3.449 0.522 -7.642 1.00 0.00 H new ATOM 0 HG21 THR A 24 2.099 -1.445 -10.240 1.00 0.00 H new ATOM 0 HG22 THR A 24 0.437 -1.096 -9.707 1.00 0.00 H new ATOM 0 HG23 THR A 24 1.529 0.238 -10.146 1.00 0.00 H new ATOM 306 N CYS A 25 0.469 -0.715 -5.308 1.00 0.00 N ATOM 307 CA CYS A 25 0.618 -1.019 -3.894 1.00 0.00 C ATOM 308 C CYS A 25 1.705 -2.055 -3.736 1.00 0.00 C ATOM 309 O CYS A 25 1.496 -3.241 -4.016 1.00 0.00 O ATOM 310 CB CYS A 25 -0.709 -1.527 -3.289 1.00 0.00 C ATOM 311 SG CYS A 25 -0.625 -1.995 -1.515 1.00 0.00 S ATOM 0 H CYS A 25 -0.313 -1.186 -5.764 1.00 0.00 H new ATOM 0 HA CYS A 25 0.891 -0.110 -3.357 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.466 -0.752 -3.409 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.044 -2.392 -3.862 1.00 0.00 H new ATOM 316 N GLN A 26 2.874 -1.611 -3.363 1.00 0.00 N ATOM 317 CA GLN A 26 3.985 -2.495 -3.222 1.00 0.00 C ATOM 318 C GLN A 26 4.228 -2.808 -1.772 1.00 0.00 C ATOM 319 O GLN A 26 4.224 -1.916 -0.905 1.00 0.00 O ATOM 320 CB GLN A 26 5.236 -1.938 -3.897 1.00 0.00 C ATOM 321 CG GLN A 26 5.059 -1.730 -5.394 1.00 0.00 C ATOM 322 CD GLN A 26 6.336 -1.341 -6.099 1.00 0.00 C ATOM 323 OE1 GLN A 26 7.439 -1.727 -5.690 1.00 0.00 O ATOM 324 NE2 GLN A 26 6.214 -0.587 -7.156 1.00 0.00 N ATOM 0 H GLN A 26 3.077 -0.634 -3.151 1.00 0.00 H new ATOM 0 HA GLN A 26 3.742 -3.428 -3.731 1.00 0.00 H new ATOM 0 HB2 GLN A 26 5.501 -0.988 -3.432 1.00 0.00 H new ATOM 0 HB3 GLN A 26 6.069 -2.620 -3.726 1.00 0.00 H new ATOM 0 HG2 GLN A 26 4.672 -2.647 -5.838 1.00 0.00 H new ATOM 0 HG3 GLN A 26 4.310 -0.955 -5.560 1.00 0.00 H new ATOM 0 HE21 GLN A 26 5.289 -0.287 -7.465 1.00 0.00 H new ATOM 0 HE22 GLN A 26 7.043 -0.297 -7.674 1.00 0.00 H new ATOM 333 N VAL A 27 4.427 -4.059 -1.505 1.00 0.00 N ATOM 334 CA VAL A 27 4.612 -4.548 -0.173 1.00 0.00 C ATOM 335 C VAL A 27 6.076 -4.425 0.210 1.00 0.00 C ATOM 336 O VAL A 27 6.914 -5.235 -0.197 1.00 0.00 O ATOM 337 CB VAL A 27 4.126 -6.021 -0.046 1.00 0.00 C ATOM 338 CG1 VAL A 27 4.282 -6.544 1.374 1.00 0.00 C ATOM 339 CG2 VAL A 27 2.676 -6.135 -0.498 1.00 0.00 C ATOM 0 H VAL A 27 4.467 -4.785 -2.220 1.00 0.00 H new ATOM 0 HA VAL A 27 4.013 -3.948 0.511 1.00 0.00 H new ATOM 0 HB VAL A 27 4.752 -6.636 -0.693 1.00 0.00 H new ATOM 0 HG11 VAL A 27 3.932 -7.575 1.422 1.00 0.00 H new ATOM 0 HG12 VAL A 27 5.332 -6.503 1.663 1.00 0.00 H new ATOM 0 HG13 VAL A 27 3.694 -5.929 2.055 1.00 0.00 H new ATOM 0 HG21 VAL A 27 2.346 -7.170 -0.405 1.00 0.00 H new ATOM 0 HG22 VAL A 27 2.049 -5.497 0.125 1.00 0.00 H new ATOM 0 HG23 VAL A 27 2.593 -5.820 -1.538 1.00 0.00 H new ATOM 349 N LEU A 28 6.383 -3.373 0.932 1.00 0.00 N ATOM 350 CA LEU A 28 7.735 -3.113 1.381 1.00 0.00 C ATOM 351 C LEU A 28 8.048 -3.978 2.575 1.00 0.00 C ATOM 352 O LEU A 28 9.062 -4.679 2.611 1.00 0.00 O ATOM 353 CB LEU A 28 7.887 -1.642 1.747 1.00 0.00 C ATOM 354 CG LEU A 28 7.672 -0.645 0.611 1.00 0.00 C ATOM 355 CD1 LEU A 28 7.735 0.764 1.136 1.00 0.00 C ATOM 356 CD2 LEU A 28 8.716 -0.837 -0.463 1.00 0.00 C ATOM 0 H LEU A 28 5.704 -2.671 1.226 1.00 0.00 H new ATOM 0 HA LEU A 28 8.432 -3.349 0.577 1.00 0.00 H new ATOM 0 HB2 LEU A 28 7.181 -1.412 2.545 1.00 0.00 H new ATOM 0 HB3 LEU A 28 8.887 -1.490 2.153 1.00 0.00 H new ATOM 0 HG LEU A 28 6.686 -0.821 0.180 1.00 0.00 H new ATOM 0 HD11 LEU A 28 7.580 1.465 0.316 1.00 0.00 H new ATOM 0 HD12 LEU A 28 6.959 0.907 1.887 1.00 0.00 H new ATOM 0 HD13 LEU A 28 8.712 0.941 1.585 1.00 0.00 H new ATOM 0 HD21 LEU A 28 8.549 -0.119 -1.266 1.00 0.00 H new ATOM 0 HD22 LEU A 28 9.708 -0.682 -0.038 1.00 0.00 H new ATOM 0 HD23 LEU A 28 8.646 -1.849 -0.862 1.00 0.00 H new ATOM 368 N ASN A 29 7.161 -3.955 3.517 1.00 0.00 N ATOM 369 CA ASN A 29 7.266 -4.725 4.727 1.00 0.00 C ATOM 370 C ASN A 29 5.953 -5.457 4.870 1.00 0.00 C ATOM 371 O ASN A 29 5.011 -5.119 4.159 1.00 0.00 O ATOM 372 CB ASN A 29 7.474 -3.810 5.942 1.00 0.00 C ATOM 373 CG ASN A 29 8.723 -2.963 5.908 1.00 0.00 C ATOM 374 OD1 ASN A 29 9.744 -3.347 5.336 1.00 0.00 O ATOM 375 ND2 ASN A 29 8.666 -1.821 6.536 1.00 0.00 N ATOM 0 H ASN A 29 6.316 -3.385 3.470 1.00 0.00 H new ATOM 0 HA ASN A 29 8.116 -5.406 4.680 1.00 0.00 H new ATOM 0 HB2 ASN A 29 6.611 -3.151 6.031 1.00 0.00 H new ATOM 0 HB3 ASN A 29 7.498 -4.427 6.840 1.00 0.00 H new ATOM 0 HD21 ASN A 29 9.485 -1.213 6.564 1.00 0.00 H new ATOM 0 HD22 ASN A 29 7.803 -1.536 6.999 1.00 0.00 H new ATOM 382 N PRO A 30 5.841 -6.466 5.748 1.00 0.00 N ATOM 383 CA PRO A 30 4.585 -7.205 5.926 1.00 0.00 C ATOM 384 C PRO A 30 3.398 -6.299 6.295 1.00 0.00 C ATOM 385 O PRO A 30 2.302 -6.430 5.727 1.00 0.00 O ATOM 386 CB PRO A 30 4.899 -8.170 7.066 1.00 0.00 C ATOM 387 CG PRO A 30 6.371 -8.352 6.996 1.00 0.00 C ATOM 388 CD PRO A 30 6.917 -7.017 6.604 1.00 0.00 C ATOM 0 HA PRO A 30 4.276 -7.696 5.003 1.00 0.00 H new ATOM 0 HB2 PRO A 30 4.594 -7.761 8.029 1.00 0.00 H new ATOM 0 HB3 PRO A 30 4.374 -9.117 6.941 1.00 0.00 H new ATOM 0 HG2 PRO A 30 6.773 -8.675 7.956 1.00 0.00 H new ATOM 0 HG3 PRO A 30 6.638 -9.116 6.266 1.00 0.00 H new ATOM 0 HD2 PRO A 30 7.107 -6.386 7.472 1.00 0.00 H new ATOM 0 HD3 PRO A 30 7.859 -7.107 6.063 1.00 0.00 H new ATOM 396 N TYR A 31 3.616 -5.360 7.200 1.00 0.00 N ATOM 397 CA TYR A 31 2.537 -4.500 7.647 1.00 0.00 C ATOM 398 C TYR A 31 2.559 -3.176 6.872 1.00 0.00 C ATOM 399 O TYR A 31 1.524 -2.508 6.707 1.00 0.00 O ATOM 400 CB TYR A 31 2.669 -4.214 9.159 1.00 0.00 C ATOM 401 CG TYR A 31 2.861 -5.443 10.035 1.00 0.00 C ATOM 402 CD1 TYR A 31 4.132 -5.845 10.430 1.00 0.00 C ATOM 403 CD2 TYR A 31 1.783 -6.189 10.472 1.00 0.00 C ATOM 404 CE1 TYR A 31 4.318 -6.951 11.227 1.00 0.00 C ATOM 405 CE2 TYR A 31 1.960 -7.299 11.271 1.00 0.00 C ATOM 406 CZ TYR A 31 3.231 -7.674 11.645 1.00 0.00 C ATOM 407 OH TYR A 31 3.411 -8.785 12.442 1.00 0.00 O ATOM 0 H TYR A 31 4.520 -5.176 7.635 1.00 0.00 H new ATOM 0 HA TYR A 31 1.592 -5.010 7.461 1.00 0.00 H new ATOM 0 HB2 TYR A 31 3.513 -3.542 9.313 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.776 -3.686 9.492 1.00 0.00 H new ATOM 0 HD1 TYR A 31 4.991 -5.277 10.104 1.00 0.00 H new ATOM 0 HD2 TYR A 31 0.784 -5.898 10.183 1.00 0.00 H new ATOM 0 HE1 TYR A 31 5.314 -7.248 11.521 1.00 0.00 H new ATOM 0 HE2 TYR A 31 1.106 -7.871 11.602 1.00 0.00 H new ATOM 0 HH TYR A 31 2.540 -9.183 12.650 1.00 0.00 H new ATOM 417 N TYR A 32 3.722 -2.808 6.376 1.00 0.00 N ATOM 418 CA TYR A 32 3.861 -1.574 5.639 1.00 0.00 C ATOM 419 C TYR A 32 3.931 -1.817 4.138 1.00 0.00 C ATOM 420 O TYR A 32 4.889 -2.387 3.621 1.00 0.00 O ATOM 421 CB TYR A 32 5.087 -0.794 6.119 1.00 0.00 C ATOM 422 CG TYR A 32 5.238 0.586 5.524 1.00 0.00 C ATOM 423 CD1 TYR A 32 4.431 1.625 5.953 1.00 0.00 C ATOM 424 CD2 TYR A 32 6.199 0.857 4.553 1.00 0.00 C ATOM 425 CE1 TYR A 32 4.568 2.894 5.437 1.00 0.00 C ATOM 426 CE2 TYR A 32 6.337 2.128 4.035 1.00 0.00 C ATOM 427 CZ TYR A 32 5.520 3.138 4.480 1.00 0.00 C ATOM 428 OH TYR A 32 5.666 4.407 3.970 1.00 0.00 O ATOM 0 H TYR A 32 4.583 -3.347 6.471 1.00 0.00 H new ATOM 0 HA TYR A 32 2.970 -0.976 5.831 1.00 0.00 H new ATOM 0 HB2 TYR A 32 5.039 -0.702 7.204 1.00 0.00 H new ATOM 0 HB3 TYR A 32 5.981 -1.373 5.887 1.00 0.00 H new ATOM 0 HD1 TYR A 32 3.680 1.437 6.706 1.00 0.00 H new ATOM 0 HD2 TYR A 32 6.843 0.064 4.202 1.00 0.00 H new ATOM 0 HE1 TYR A 32 3.929 3.693 5.784 1.00 0.00 H new ATOM 0 HE2 TYR A 32 7.085 2.328 3.282 1.00 0.00 H new ATOM 0 HH TYR A 32 6.599 4.548 3.707 1.00 0.00 H new ATOM 438 N SER A 33 2.951 -1.356 3.453 1.00 0.00 N ATOM 439 CA SER A 33 2.911 -1.429 2.028 1.00 0.00 C ATOM 440 C SER A 33 2.697 -0.011 1.530 1.00 0.00 C ATOM 441 O SER A 33 2.009 0.761 2.192 1.00 0.00 O ATOM 442 CB SER A 33 1.789 -2.374 1.610 1.00 0.00 C ATOM 443 OG SER A 33 1.965 -3.642 2.236 1.00 0.00 O ATOM 0 H SER A 33 2.135 -0.907 3.869 1.00 0.00 H new ATOM 0 HA SER A 33 3.831 -1.825 1.598 1.00 0.00 H new ATOM 0 HB2 SER A 33 0.823 -1.952 1.889 1.00 0.00 H new ATOM 0 HB3 SER A 33 1.785 -2.491 0.526 1.00 0.00 H new ATOM 0 HG SER A 33 1.241 -4.244 1.965 1.00 0.00 H new ATOM 449 N GLN A 34 3.280 0.343 0.422 1.00 0.00 N ATOM 450 CA GLN A 34 3.261 1.718 -0.030 1.00 0.00 C ATOM 451 C GLN A 34 2.897 1.829 -1.506 1.00 0.00 C ATOM 452 O GLN A 34 3.275 0.977 -2.311 1.00 0.00 O ATOM 453 CB GLN A 34 4.632 2.353 0.281 1.00 0.00 C ATOM 454 CG GLN A 34 4.885 3.731 -0.300 1.00 0.00 C ATOM 455 CD GLN A 34 6.185 4.334 0.206 1.00 0.00 C ATOM 456 OE1 GLN A 34 7.246 4.113 -0.355 1.00 0.00 O ATOM 457 NE2 GLN A 34 6.099 5.153 1.222 1.00 0.00 N ATOM 0 H GLN A 34 3.779 -0.300 -0.193 1.00 0.00 H new ATOM 0 HA GLN A 34 2.483 2.264 0.503 1.00 0.00 H new ATOM 0 HB2 GLN A 34 4.743 2.413 1.364 1.00 0.00 H new ATOM 0 HB3 GLN A 34 5.410 1.681 -0.082 1.00 0.00 H new ATOM 0 HG2 GLN A 34 4.915 3.666 -1.388 1.00 0.00 H new ATOM 0 HG3 GLN A 34 4.056 4.390 -0.043 1.00 0.00 H new ATOM 0 HE21 GLN A 34 5.197 5.317 1.670 1.00 0.00 H new ATOM 0 HE22 GLN A 34 6.934 5.628 1.566 1.00 0.00 H new ATOM 466 N CYS A 35 2.120 2.851 -1.836 1.00 0.00 N ATOM 467 CA CYS A 35 1.749 3.126 -3.212 1.00 0.00 C ATOM 468 C CYS A 35 2.907 3.769 -3.941 1.00 0.00 C ATOM 469 O CYS A 35 3.247 4.945 -3.701 1.00 0.00 O ATOM 470 CB CYS A 35 0.519 4.033 -3.304 1.00 0.00 C ATOM 471 SG CYS A 35 -1.001 3.336 -2.592 1.00 0.00 S ATOM 0 H CYS A 35 1.732 3.508 -1.159 1.00 0.00 H new ATOM 0 HA CYS A 35 1.498 2.173 -3.679 1.00 0.00 H new ATOM 0 HB2 CYS A 35 0.741 4.974 -2.800 1.00 0.00 H new ATOM 0 HB3 CYS A 35 0.337 4.268 -4.353 1.00 0.00 H new ATOM 476 N LEU A 36 3.512 3.005 -4.776 1.00 0.00 N ATOM 477 CA LEU A 36 4.609 3.416 -5.573 1.00 0.00 C ATOM 478 C LEU A 36 4.172 3.317 -6.997 1.00 0.00 C ATOM 479 O LEU A 36 3.890 4.347 -7.598 1.00 0.00 O ATOM 480 CB LEU A 36 5.825 2.523 -5.305 1.00 0.00 C ATOM 481 CG LEU A 36 6.394 2.595 -3.885 1.00 0.00 C ATOM 482 CD1 LEU A 36 7.493 1.573 -3.691 1.00 0.00 C ATOM 483 CD2 LEU A 36 6.928 3.989 -3.603 1.00 0.00 C ATOM 484 OXT LEU A 36 3.980 2.180 -7.485 1.00 0.00 O ATOM 0 H LEU A 36 3.244 2.033 -4.929 1.00 0.00 H new ATOM 0 HA LEU A 36 4.906 4.438 -5.337 1.00 0.00 H new ATOM 0 HB2 LEU A 36 5.549 1.490 -5.515 1.00 0.00 H new ATOM 0 HB3 LEU A 36 6.614 2.792 -6.008 1.00 0.00 H new ATOM 0 HG LEU A 36 5.588 2.372 -3.185 1.00 0.00 H new ATOM 0 HD11 LEU A 36 7.881 1.644 -2.675 1.00 0.00 H new ATOM 0 HD12 LEU A 36 7.093 0.573 -3.858 1.00 0.00 H new ATOM 0 HD13 LEU A 36 8.298 1.765 -4.401 1.00 0.00 H new ATOM 0 HD21 LEU A 36 7.330 4.027 -2.590 1.00 0.00 H new ATOM 0 HD22 LEU A 36 7.718 4.227 -4.316 1.00 0.00 H new ATOM 0 HD23 LEU A 36 6.120 4.715 -3.700 1.00 0.00 H new