USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 235 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 -97:sc= 1.22 USER MOD Set 1.2: A 34 GLN : amide:sc= 0.499 K(o=1.7,f=-4!) USER MOD Set 2.1: A 4 HIS :FLIP no HD1:sc= -2.71 F(o=-3.3,f=-2.7) USER MOD Set 2.2: A 5 TYR OH : rot 114:sc= 0.0209 USER MOD Set 3.1: A 2 GLN : amide:sc= -0.162 K(o=-0.05,f=-1.7!) USER MOD Set 3.2: A 13 TYR OH : rot 94:sc= 0.111 USER MOD Single : A 1 THR N :NH3+ -128:sc= 0.836 (180deg=0.00305) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.25 USER MOD Single : A 3 SER OG : rot 180:sc=0.000881 USER MOD Single : A 7 GLN : amide:sc= -0.445 K(o=-0.44,f=-2.1!) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 31:sc= -1.46! USER MOD Single : A 24 THR OG1 : rot 60:sc= 1.06 USER MOD Single : A 26 GLN : amide:sc= -0.408 K(o=-0.41,f=-2.1!) USER MOD Single : A 29 ASN : amide:sc= -5.45! C(o=-5.4!,f=-5.8!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= -0.123 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -8.349 7.456 1.032 1.00 0.00 N ATOM 2 CA THR A 1 -7.921 6.035 1.192 1.00 0.00 C ATOM 3 C THR A 1 -7.311 5.535 -0.114 1.00 0.00 C ATOM 4 O THR A 1 -7.525 6.111 -1.163 1.00 0.00 O ATOM 5 CB THR A 1 -9.106 5.146 1.552 1.00 0.00 C ATOM 6 OG1 THR A 1 -10.204 6.036 1.723 1.00 0.00 O ATOM 7 CG2 THR A 1 -8.914 4.476 2.908 1.00 0.00 C ATOM 0 H1 THR A 1 -7.946 8.029 1.801 1.00 0.00 H new ATOM 0 H2 THR A 1 -8.013 7.819 0.117 1.00 0.00 H new ATOM 0 H3 THR A 1 -9.387 7.512 1.066 1.00 0.00 H new ATOM 0 HA THR A 1 -7.186 5.990 1.996 1.00 0.00 H new ATOM 0 HB THR A 1 -9.237 4.383 0.785 1.00 0.00 H new ATOM 0 HG1 THR A 1 -11.007 5.524 1.956 1.00 0.00 H new ATOM 0 HG21 THR A 1 -9.779 3.851 3.130 1.00 0.00 H new ATOM 0 HG22 THR A 1 -8.016 3.859 2.885 1.00 0.00 H new ATOM 0 HG23 THR A 1 -8.810 5.239 3.679 1.00 0.00 H new ATOM 17 N GLN A 2 -6.558 4.467 -0.030 1.00 0.00 N ATOM 18 CA GLN A 2 -5.941 3.922 -1.266 1.00 0.00 C ATOM 19 C GLN A 2 -6.896 2.920 -1.913 1.00 0.00 C ATOM 20 O GLN A 2 -7.788 2.409 -1.266 1.00 0.00 O ATOM 21 CB GLN A 2 -4.627 3.223 -0.906 1.00 0.00 C ATOM 22 CG GLN A 2 -3.544 3.640 -1.902 1.00 0.00 C ATOM 23 CD GLN A 2 -3.115 5.079 -1.606 1.00 0.00 C ATOM 24 OE1 GLN A 2 -3.268 5.573 -0.507 1.00 0.00 O ATOM 25 NE2 GLN A 2 -2.573 5.787 -2.558 1.00 0.00 N ATOM 0 H GLN A 2 -6.349 3.959 0.829 1.00 0.00 H new ATOM 0 HA GLN A 2 -5.743 4.733 -1.967 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -4.327 3.488 0.108 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -4.759 2.141 -0.927 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -2.687 2.970 -1.828 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -3.922 3.563 -2.922 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -2.441 5.380 -3.484 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -2.281 6.747 -2.376 1.00 0.00 H new ATOM 34 N SER A 3 -6.699 2.664 -3.174 1.00 0.00 N ATOM 35 CA SER A 3 -7.601 1.706 -3.872 1.00 0.00 C ATOM 36 C SER A 3 -6.986 0.311 -3.912 1.00 0.00 C ATOM 37 O SER A 3 -5.919 0.078 -3.378 1.00 0.00 O ATOM 38 CB SER A 3 -7.835 2.192 -5.287 1.00 0.00 C ATOM 39 OG SER A 3 -7.622 3.593 -5.219 1.00 0.00 O ATOM 0 H SER A 3 -5.961 3.071 -3.748 1.00 0.00 H new ATOM 0 HA SER A 3 -8.544 1.651 -3.329 1.00 0.00 H new ATOM 0 HB2 SER A 3 -7.147 1.719 -5.988 1.00 0.00 H new ATOM 0 HB3 SER A 3 -8.845 1.960 -5.625 1.00 0.00 H new ATOM 0 HG SER A 3 -7.754 3.987 -6.106 1.00 0.00 H new ATOM 45 N HIS A 4 -7.679 -0.591 -4.551 1.00 0.00 N ATOM 46 CA HIS A 4 -7.169 -1.984 -4.639 1.00 0.00 C ATOM 47 C HIS A 4 -5.940 -2.003 -5.570 1.00 0.00 C ATOM 48 O HIS A 4 -5.994 -1.498 -6.667 1.00 0.00 O ATOM 49 CB HIS A 4 -8.296 -2.864 -5.207 1.00 0.00 C ATOM 50 CG HIS A 4 -7.936 -4.352 -5.106 1.00 0.00 C ATOM 51 ND1 HIS A 4 -6.803 -4.970 -4.605 1.00 0.00 N flip ATOM 52 CD2 HIS A 4 -8.701 -5.290 -5.438 1.00 0.00 C flip ATOM 53 CE1 HIS A 4 -6.965 -6.318 -4.667 1.00 0.00 C flip ATOM 54 NE2 HIS A 4 -8.177 -6.423 -5.200 1.00 0.00 N flip ATOM 0 H HIS A 4 -8.572 -0.423 -5.014 1.00 0.00 H new ATOM 0 HA HIS A 4 -6.871 -2.362 -3.661 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -9.221 -2.672 -4.663 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -8.478 -2.600 -6.249 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -9.681 -5.152 -5.871 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -6.285 -7.100 -4.362 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -8.636 -7.313 -5.396 1.00 0.00 H new ATOM 62 N TYR A 5 -4.860 -2.567 -5.085 1.00 0.00 N ATOM 63 CA TYR A 5 -3.585 -2.625 -5.886 1.00 0.00 C ATOM 64 C TYR A 5 -2.853 -1.282 -5.806 1.00 0.00 C ATOM 65 O TYR A 5 -1.996 -0.993 -6.619 1.00 0.00 O ATOM 66 CB TYR A 5 -3.856 -2.964 -7.363 1.00 0.00 C ATOM 67 CG TYR A 5 -4.658 -4.250 -7.484 1.00 0.00 C ATOM 68 CD1 TYR A 5 -4.035 -5.454 -7.296 1.00 0.00 C ATOM 69 CD2 TYR A 5 -6.004 -4.226 -7.786 1.00 0.00 C ATOM 70 CE1 TYR A 5 -4.743 -6.634 -7.406 1.00 0.00 C ATOM 71 CE2 TYR A 5 -6.715 -5.402 -7.896 1.00 0.00 C ATOM 72 CZ TYR A 5 -6.089 -6.616 -7.708 1.00 0.00 C ATOM 73 OH TYR A 5 -6.800 -7.794 -7.813 1.00 0.00 O ATOM 0 H TYR A 5 -4.802 -2.995 -4.161 1.00 0.00 H new ATOM 0 HA TYR A 5 -2.967 -3.415 -5.459 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -4.400 -2.145 -7.835 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -2.911 -3.068 -7.896 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -2.981 -5.481 -7.060 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -6.504 -3.280 -7.937 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -4.240 -7.578 -7.255 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -7.769 -5.372 -8.131 1.00 0.00 H new ATOM 0 HH TYR A 5 -7.465 -7.840 -7.095 1.00 0.00 H new ATOM 83 N GLY A 6 -3.207 -0.489 -4.821 1.00 0.00 N ATOM 84 CA GLY A 6 -2.543 0.832 -4.661 1.00 0.00 C ATOM 85 C GLY A 6 -1.411 0.754 -3.623 1.00 0.00 C ATOM 86 O GLY A 6 -1.433 -0.080 -2.740 1.00 0.00 O ATOM 0 H GLY A 6 -3.924 -0.703 -4.128 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -2.141 1.160 -5.620 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -3.276 1.577 -4.351 1.00 0.00 H new ATOM 90 N GLN A 7 -0.450 1.629 -3.748 1.00 0.00 N ATOM 91 CA GLN A 7 0.690 1.612 -2.783 1.00 0.00 C ATOM 92 C GLN A 7 0.309 2.274 -1.453 1.00 0.00 C ATOM 93 O GLN A 7 0.059 3.463 -1.403 1.00 0.00 O ATOM 94 CB GLN A 7 1.858 2.372 -3.388 1.00 0.00 C ATOM 95 CG GLN A 7 3.078 2.132 -2.510 1.00 0.00 C ATOM 96 CD GLN A 7 4.292 2.793 -3.130 1.00 0.00 C ATOM 97 OE1 GLN A 7 4.252 3.299 -4.234 1.00 0.00 O ATOM 98 NE2 GLN A 7 5.392 2.802 -2.451 1.00 0.00 N ATOM 0 H GLN A 7 -0.403 2.349 -4.469 1.00 0.00 H new ATOM 0 HA GLN A 7 0.957 0.573 -2.588 1.00 0.00 H new ATOM 0 HB2 GLN A 7 2.048 2.032 -4.406 1.00 0.00 H new ATOM 0 HB3 GLN A 7 1.632 3.437 -3.444 1.00 0.00 H new ATOM 0 HG2 GLN A 7 2.904 2.533 -1.512 1.00 0.00 H new ATOM 0 HG3 GLN A 7 3.252 1.062 -2.398 1.00 0.00 H new ATOM 0 HE21 GLN A 7 5.423 2.377 -1.524 1.00 0.00 H new ATOM 0 HE22 GLN A 7 6.229 3.235 -2.842 1.00 0.00 H new ATOM 107 N CYS A 8 0.275 1.492 -0.394 1.00 0.00 N ATOM 108 CA CYS A 8 -0.063 2.067 0.927 1.00 0.00 C ATOM 109 C CYS A 8 1.198 2.326 1.732 1.00 0.00 C ATOM 110 O CYS A 8 1.180 3.090 2.675 1.00 0.00 O ATOM 111 CB CYS A 8 -0.919 1.081 1.706 1.00 0.00 C ATOM 112 SG CYS A 8 -0.570 -0.694 1.516 1.00 0.00 S ATOM 0 H CYS A 8 0.467 0.490 -0.399 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.598 3.003 0.765 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.831 1.327 2.764 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.959 1.248 1.425 1.00 0.00 H new ATOM 117 N GLY A 9 2.276 1.682 1.357 1.00 0.00 N ATOM 118 CA GLY A 9 3.530 1.894 2.130 1.00 0.00 C ATOM 119 C GLY A 9 4.779 1.760 1.257 1.00 0.00 C ATOM 120 O GLY A 9 4.699 1.744 0.045 1.00 0.00 O ATOM 0 H GLY A 9 2.340 1.036 0.570 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.511 2.885 2.584 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.579 1.171 2.944 1.00 0.00 H new ATOM 124 N GLY A 10 5.910 1.670 1.910 1.00 0.00 N ATOM 125 CA GLY A 10 7.191 1.554 1.173 1.00 0.00 C ATOM 126 C GLY A 10 8.029 2.827 1.365 1.00 0.00 C ATOM 127 O GLY A 10 7.492 3.911 1.485 1.00 0.00 O ATOM 0 H GLY A 10 5.995 1.672 2.926 1.00 0.00 H new ATOM 0 HA2 GLY A 10 7.747 0.687 1.529 1.00 0.00 H new ATOM 0 HA3 GLY A 10 6.996 1.394 0.113 1.00 0.00 H new ATOM 131 N ILE A 11 9.324 2.672 1.390 1.00 0.00 N ATOM 132 CA ILE A 11 10.196 3.869 1.579 1.00 0.00 C ATOM 133 C ILE A 11 9.951 4.883 0.453 1.00 0.00 C ATOM 134 O ILE A 11 9.544 4.525 -0.633 1.00 0.00 O ATOM 135 CB ILE A 11 11.665 3.427 1.563 1.00 0.00 C ATOM 136 CG1 ILE A 11 11.849 2.267 2.544 1.00 0.00 C ATOM 137 CG2 ILE A 11 12.567 4.601 1.990 1.00 0.00 C ATOM 138 CD1 ILE A 11 13.306 1.809 2.502 1.00 0.00 C ATOM 0 H ILE A 11 9.812 1.782 1.289 1.00 0.00 H new ATOM 0 HA ILE A 11 9.961 4.340 2.534 1.00 0.00 H new ATOM 0 HB ILE A 11 11.938 3.110 0.556 1.00 0.00 H new ATOM 0 HG12 ILE A 11 11.582 2.581 3.553 1.00 0.00 H new ATOM 0 HG13 ILE A 11 11.187 1.442 2.281 1.00 0.00 H new ATOM 0 HG21 ILE A 11 13.609 4.282 1.977 1.00 0.00 H new ATOM 0 HG22 ILE A 11 12.433 5.433 1.298 1.00 0.00 H new ATOM 0 HG23 ILE A 11 12.297 4.919 2.997 1.00 0.00 H new ATOM 0 HD11 ILE A 11 13.448 0.982 3.198 1.00 0.00 H new ATOM 0 HD12 ILE A 11 13.555 1.481 1.493 1.00 0.00 H new ATOM 0 HD13 ILE A 11 13.956 2.637 2.785 1.00 0.00 H new ATOM 150 N GLY A 12 10.208 6.126 0.744 1.00 0.00 N ATOM 151 CA GLY A 12 10.001 7.179 -0.283 1.00 0.00 C ATOM 152 C GLY A 12 8.525 7.601 -0.353 1.00 0.00 C ATOM 153 O GLY A 12 8.190 8.601 -0.956 1.00 0.00 O ATOM 0 H GLY A 12 10.551 6.457 1.646 1.00 0.00 H new ATOM 0 HA2 GLY A 12 10.620 8.046 -0.050 1.00 0.00 H new ATOM 0 HA3 GLY A 12 10.324 6.810 -1.257 1.00 0.00 H new ATOM 157 N TYR A 13 7.682 6.828 0.268 1.00 0.00 N ATOM 158 CA TYR A 13 6.227 7.153 0.252 1.00 0.00 C ATOM 159 C TYR A 13 5.869 8.090 1.414 1.00 0.00 C ATOM 160 O TYR A 13 6.525 8.092 2.436 1.00 0.00 O ATOM 161 CB TYR A 13 5.450 5.844 0.400 1.00 0.00 C ATOM 162 CG TYR A 13 3.995 6.037 -0.030 1.00 0.00 C ATOM 163 CD1 TYR A 13 3.666 6.215 -1.360 1.00 0.00 C ATOM 164 CD2 TYR A 13 2.987 6.036 0.909 1.00 0.00 C ATOM 165 CE1 TYR A 13 2.348 6.382 -1.740 1.00 0.00 C ATOM 166 CE2 TYR A 13 1.677 6.201 0.530 1.00 0.00 C ATOM 167 CZ TYR A 13 1.344 6.373 -0.790 1.00 0.00 C ATOM 168 OH TYR A 13 0.022 6.520 -1.158 1.00 0.00 O ATOM 0 H TYR A 13 7.935 5.986 0.786 1.00 0.00 H new ATOM 0 HA TYR A 13 5.973 7.654 -0.682 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.915 5.067 -0.206 1.00 0.00 H new ATOM 0 HB3 TYR A 13 5.488 5.506 1.436 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.445 6.224 -2.108 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.229 5.904 1.953 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.102 6.520 -2.782 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.900 6.195 1.280 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.387 5.636 -1.267 1.00 0.00 H new ATOM 178 N SER A 14 4.834 8.866 1.227 1.00 0.00 N ATOM 179 CA SER A 14 4.415 9.805 2.313 1.00 0.00 C ATOM 180 C SER A 14 2.898 10.006 2.273 1.00 0.00 C ATOM 181 O SER A 14 2.368 10.902 2.901 1.00 0.00 O ATOM 182 CB SER A 14 5.111 11.153 2.107 1.00 0.00 C ATOM 183 OG SER A 14 4.336 11.794 1.104 1.00 0.00 O ATOM 0 H SER A 14 4.266 8.892 0.381 1.00 0.00 H new ATOM 0 HA SER A 14 4.694 9.386 3.280 1.00 0.00 H new ATOM 0 HB2 SER A 14 5.132 11.736 3.028 1.00 0.00 H new ATOM 0 HB3 SER A 14 6.145 11.023 1.789 1.00 0.00 H new ATOM 0 HG SER A 14 4.717 12.676 0.910 1.00 0.00 H new ATOM 189 N GLY A 15 2.234 9.161 1.532 1.00 0.00 N ATOM 190 CA GLY A 15 0.759 9.271 1.428 1.00 0.00 C ATOM 191 C GLY A 15 0.071 8.418 2.508 1.00 0.00 C ATOM 192 O GLY A 15 0.721 7.877 3.380 1.00 0.00 O ATOM 0 H GLY A 15 2.653 8.401 0.996 1.00 0.00 H new ATOM 0 HA2 GLY A 15 0.459 10.313 1.535 1.00 0.00 H new ATOM 0 HA3 GLY A 15 0.434 8.946 0.440 1.00 0.00 H new ATOM 196 N PRO A 16 -1.241 8.318 2.423 1.00 0.00 N ATOM 197 CA PRO A 16 -2.005 7.534 3.386 1.00 0.00 C ATOM 198 C PRO A 16 -1.603 6.071 3.310 1.00 0.00 C ATOM 199 O PRO A 16 -1.060 5.632 2.322 1.00 0.00 O ATOM 200 CB PRO A 16 -3.473 7.700 2.976 1.00 0.00 C ATOM 201 CG PRO A 16 -3.500 8.652 1.748 1.00 0.00 C ATOM 202 CD PRO A 16 -2.039 8.968 1.375 1.00 0.00 C ATOM 0 HA PRO A 16 -1.828 7.866 4.409 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -3.914 6.735 2.725 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -4.058 8.114 3.797 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -4.017 8.183 0.911 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -4.042 9.568 1.985 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -1.789 8.580 0.388 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -1.860 10.043 1.349 1.00 0.00 H new ATOM 210 N THR A 17 -1.898 5.348 4.344 1.00 0.00 N ATOM 211 CA THR A 17 -1.509 3.907 4.369 1.00 0.00 C ATOM 212 C THR A 17 -2.700 3.024 4.726 1.00 0.00 C ATOM 213 O THR A 17 -2.540 1.951 5.273 1.00 0.00 O ATOM 214 CB THR A 17 -0.391 3.730 5.397 1.00 0.00 C ATOM 215 OG1 THR A 17 -0.984 4.078 6.645 1.00 0.00 O ATOM 216 CG2 THR A 17 0.716 4.761 5.172 1.00 0.00 C ATOM 0 H THR A 17 -2.389 5.684 5.173 1.00 0.00 H new ATOM 0 HA THR A 17 -1.164 3.606 3.380 1.00 0.00 H new ATOM 0 HB THR A 17 0.022 2.723 5.342 1.00 0.00 H new ATOM 0 HG1 THR A 17 -0.320 3.986 7.360 1.00 0.00 H new ATOM 0 HG21 THR A 17 1.502 4.618 5.913 1.00 0.00 H new ATOM 0 HG22 THR A 17 1.133 4.635 4.173 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.303 5.765 5.269 1.00 0.00 H new ATOM 224 N VAL A 18 -3.872 3.503 4.403 1.00 0.00 N ATOM 225 CA VAL A 18 -5.102 2.710 4.679 1.00 0.00 C ATOM 226 C VAL A 18 -5.630 2.135 3.362 1.00 0.00 C ATOM 227 O VAL A 18 -5.941 2.869 2.445 1.00 0.00 O ATOM 228 CB VAL A 18 -6.160 3.621 5.304 1.00 0.00 C ATOM 229 CG1 VAL A 18 -7.372 2.779 5.714 1.00 0.00 C ATOM 230 CG2 VAL A 18 -5.574 4.294 6.548 1.00 0.00 C ATOM 0 H VAL A 18 -4.029 4.408 3.960 1.00 0.00 H new ATOM 0 HA VAL A 18 -4.874 1.896 5.368 1.00 0.00 H new ATOM 0 HB VAL A 18 -6.464 4.379 4.582 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -8.129 3.424 6.160 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -7.787 2.287 4.835 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -7.063 2.026 6.439 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -6.324 4.945 6.997 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -5.277 3.532 7.268 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.703 4.886 6.266 1.00 0.00 H new ATOM 240 N CYS A 19 -5.714 0.841 3.289 1.00 0.00 N ATOM 241 CA CYS A 19 -6.204 0.213 2.029 1.00 0.00 C ATOM 242 C CYS A 19 -7.725 0.259 1.952 1.00 0.00 C ATOM 243 O CYS A 19 -8.402 0.152 2.954 1.00 0.00 O ATOM 244 CB CYS A 19 -5.766 -1.239 1.996 1.00 0.00 C ATOM 245 SG CYS A 19 -3.991 -1.590 1.955 1.00 0.00 S ATOM 0 H CYS A 19 -5.468 0.193 4.037 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.789 0.765 1.186 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -6.184 -1.734 2.873 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -6.219 -1.705 1.121 1.00 0.00 H new ATOM 250 N ALA A 20 -8.237 0.418 0.761 1.00 0.00 N ATOM 251 CA ALA A 20 -9.713 0.443 0.615 1.00 0.00 C ATOM 252 C ALA A 20 -10.299 -0.771 1.338 1.00 0.00 C ATOM 253 O ALA A 20 -9.701 -1.823 1.361 1.00 0.00 O ATOM 254 CB ALA A 20 -10.076 0.388 -0.874 1.00 0.00 C ATOM 0 H ALA A 20 -7.704 0.530 -0.102 1.00 0.00 H new ATOM 0 HA ALA A 20 -10.119 1.358 1.047 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -11.160 0.406 -0.985 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -9.644 1.248 -1.386 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -9.682 -0.530 -1.311 1.00 0.00 H new ATOM 260 N SER A 21 -11.447 -0.609 1.918 1.00 0.00 N ATOM 261 CA SER A 21 -12.051 -1.758 2.649 1.00 0.00 C ATOM 262 C SER A 21 -12.058 -3.019 1.780 1.00 0.00 C ATOM 263 O SER A 21 -12.287 -2.957 0.589 1.00 0.00 O ATOM 264 CB SER A 21 -13.479 -1.407 3.034 1.00 0.00 C ATOM 265 OG SER A 21 -13.335 -0.599 4.193 1.00 0.00 O ATOM 0 H SER A 21 -11.991 0.254 1.922 1.00 0.00 H new ATOM 0 HA SER A 21 -11.455 -1.956 3.540 1.00 0.00 H new ATOM 0 HB2 SER A 21 -13.987 -0.869 2.234 1.00 0.00 H new ATOM 0 HB3 SER A 21 -14.067 -2.301 3.241 1.00 0.00 H new ATOM 0 HG SER A 21 -14.220 -0.323 4.511 1.00 0.00 H new ATOM 271 N GLY A 22 -11.801 -4.142 2.405 1.00 0.00 N ATOM 272 CA GLY A 22 -11.791 -5.422 1.649 1.00 0.00 C ATOM 273 C GLY A 22 -10.354 -5.891 1.361 1.00 0.00 C ATOM 274 O GLY A 22 -10.104 -7.071 1.213 1.00 0.00 O ATOM 0 H GLY A 22 -11.599 -4.223 3.402 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -12.318 -6.187 2.219 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -12.330 -5.296 0.710 1.00 0.00 H new ATOM 278 N THR A 23 -9.450 -4.953 1.292 1.00 0.00 N ATOM 279 CA THR A 23 -8.025 -5.312 1.009 1.00 0.00 C ATOM 280 C THR A 23 -7.176 -5.192 2.267 1.00 0.00 C ATOM 281 O THR A 23 -7.676 -4.965 3.351 1.00 0.00 O ATOM 282 CB THR A 23 -7.466 -4.342 -0.043 1.00 0.00 C ATOM 283 OG1 THR A 23 -8.101 -3.102 0.233 1.00 0.00 O ATOM 284 CG2 THR A 23 -7.908 -4.711 -1.452 1.00 0.00 C ATOM 0 H THR A 23 -9.632 -3.957 1.418 1.00 0.00 H new ATOM 0 HA THR A 23 -7.992 -6.341 0.651 1.00 0.00 H new ATOM 0 HB THR A 23 -6.377 -4.341 0.003 1.00 0.00 H new ATOM 0 HG1 THR A 23 -8.289 -3.037 1.193 1.00 0.00 H new ATOM 0 HG21 THR A 23 -7.490 -3.999 -2.163 1.00 0.00 H new ATOM 0 HG22 THR A 23 -7.555 -5.714 -1.693 1.00 0.00 H new ATOM 0 HG23 THR A 23 -8.996 -4.685 -1.510 1.00 0.00 H new ATOM 292 N THR A 24 -5.906 -5.356 2.082 1.00 0.00 N ATOM 293 CA THR A 24 -4.961 -5.241 3.223 1.00 0.00 C ATOM 294 C THR A 24 -3.638 -4.698 2.708 1.00 0.00 C ATOM 295 O THR A 24 -3.334 -4.829 1.541 1.00 0.00 O ATOM 296 CB THR A 24 -4.729 -6.613 3.851 1.00 0.00 C ATOM 297 OG1 THR A 24 -5.168 -7.550 2.869 1.00 0.00 O ATOM 298 CG2 THR A 24 -5.631 -6.839 5.063 1.00 0.00 C ATOM 0 H THR A 24 -5.474 -5.567 1.183 1.00 0.00 H new ATOM 0 HA THR A 24 -5.379 -4.572 3.975 1.00 0.00 H new ATOM 0 HB THR A 24 -3.686 -6.706 4.155 1.00 0.00 H new ATOM 0 HG1 THR A 24 -4.640 -7.439 2.051 1.00 0.00 H new ATOM 0 HG21 THR A 24 -5.436 -7.826 5.482 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.426 -6.078 5.816 1.00 0.00 H new ATOM 0 HG23 THR A 24 -6.675 -6.774 4.757 1.00 0.00 H new ATOM 306 N CYS A 25 -2.866 -4.115 3.572 1.00 0.00 N ATOM 307 CA CYS A 25 -1.567 -3.560 3.101 1.00 0.00 C ATOM 308 C CYS A 25 -0.505 -4.655 3.145 1.00 0.00 C ATOM 309 O CYS A 25 -0.426 -5.404 4.100 1.00 0.00 O ATOM 310 CB CYS A 25 -1.153 -2.385 3.986 1.00 0.00 C ATOM 311 SG CYS A 25 0.128 -1.271 3.334 1.00 0.00 S ATOM 0 H CYS A 25 -3.068 -3.998 4.565 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.672 -3.204 2.076 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.042 -1.791 4.198 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.802 -2.785 4.937 1.00 0.00 H new ATOM 316 N GLN A 26 0.286 -4.730 2.107 1.00 0.00 N ATOM 317 CA GLN A 26 1.332 -5.784 2.058 1.00 0.00 C ATOM 318 C GLN A 26 2.660 -5.227 1.555 1.00 0.00 C ATOM 319 O GLN A 26 2.746 -4.711 0.453 1.00 0.00 O ATOM 320 CB GLN A 26 0.866 -6.872 1.091 1.00 0.00 C ATOM 321 CG GLN A 26 -0.488 -7.409 1.553 1.00 0.00 C ATOM 322 CD GLN A 26 -0.788 -8.716 0.819 1.00 0.00 C ATOM 323 OE1 GLN A 26 -0.149 -9.054 -0.159 1.00 0.00 O ATOM 324 NE2 GLN A 26 -1.749 -9.483 1.256 1.00 0.00 N ATOM 0 H GLN A 26 0.251 -4.110 1.298 1.00 0.00 H new ATOM 0 HA GLN A 26 1.482 -6.176 3.064 1.00 0.00 H new ATOM 0 HB2 GLN A 26 0.785 -6.468 0.082 1.00 0.00 H new ATOM 0 HB3 GLN A 26 1.597 -7.679 1.054 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -0.478 -7.577 2.630 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -1.271 -6.677 1.352 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -2.289 -9.206 2.076 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -1.960 -10.359 0.778 1.00 0.00 H new ATOM 333 N VAL A 27 3.670 -5.339 2.371 1.00 0.00 N ATOM 334 CA VAL A 27 4.999 -4.849 1.941 1.00 0.00 C ATOM 335 C VAL A 27 5.442 -5.649 0.721 1.00 0.00 C ATOM 336 O VAL A 27 5.605 -6.852 0.790 1.00 0.00 O ATOM 337 CB VAL A 27 6.002 -5.043 3.081 1.00 0.00 C ATOM 338 CG1 VAL A 27 7.308 -4.329 2.728 1.00 0.00 C ATOM 339 CG2 VAL A 27 5.428 -4.437 4.363 1.00 0.00 C ATOM 0 H VAL A 27 3.630 -5.745 3.306 1.00 0.00 H new ATOM 0 HA VAL A 27 4.947 -3.790 1.688 1.00 0.00 H new ATOM 0 HB VAL A 27 6.192 -6.106 3.229 1.00 0.00 H new ATOM 0 HG11 VAL A 27 8.026 -4.464 3.537 1.00 0.00 H new ATOM 0 HG12 VAL A 27 7.715 -4.748 1.808 1.00 0.00 H new ATOM 0 HG13 VAL A 27 7.115 -3.265 2.588 1.00 0.00 H new ATOM 0 HG21 VAL A 27 6.138 -4.572 5.179 1.00 0.00 H new ATOM 0 HG22 VAL A 27 5.246 -3.373 4.213 1.00 0.00 H new ATOM 0 HG23 VAL A 27 4.490 -4.934 4.612 1.00 0.00 H new ATOM 349 N LEU A 28 5.629 -4.973 -0.370 1.00 0.00 N ATOM 350 CA LEU A 28 6.031 -5.687 -1.602 1.00 0.00 C ATOM 351 C LEU A 28 7.546 -5.856 -1.565 1.00 0.00 C ATOM 352 O LEU A 28 8.074 -6.947 -1.638 1.00 0.00 O ATOM 353 CB LEU A 28 5.664 -4.798 -2.815 1.00 0.00 C ATOM 354 CG LEU A 28 5.396 -5.639 -4.086 1.00 0.00 C ATOM 355 CD1 LEU A 28 6.449 -6.692 -4.254 1.00 0.00 C ATOM 356 CD2 LEU A 28 4.021 -6.281 -3.991 1.00 0.00 C ATOM 0 H LEU A 28 5.522 -3.963 -0.462 1.00 0.00 H new ATOM 0 HA LEU A 28 5.535 -6.655 -1.677 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.780 -4.207 -2.578 1.00 0.00 H new ATOM 0 HB3 LEU A 28 6.474 -4.095 -3.009 1.00 0.00 H new ATOM 0 HG LEU A 28 5.428 -4.983 -4.956 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.243 -7.273 -5.153 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.426 -6.218 -4.344 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.445 -7.352 -3.387 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.833 -6.873 -4.887 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.981 -6.927 -3.114 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.262 -5.504 -3.904 1.00 0.00 H new ATOM 368 N ASN A 29 8.194 -4.736 -1.448 1.00 0.00 N ATOM 369 CA ASN A 29 9.669 -4.706 -1.381 1.00 0.00 C ATOM 370 C ASN A 29 10.052 -3.483 -0.498 1.00 0.00 C ATOM 371 O ASN A 29 9.185 -2.705 -0.156 1.00 0.00 O ATOM 372 CB ASN A 29 10.207 -4.588 -2.818 1.00 0.00 C ATOM 373 CG ASN A 29 9.432 -3.503 -3.576 1.00 0.00 C ATOM 374 OD1 ASN A 29 9.684 -2.324 -3.418 1.00 0.00 O ATOM 375 ND2 ASN A 29 8.480 -3.855 -4.416 1.00 0.00 N ATOM 0 H ASN A 29 7.748 -3.820 -1.395 1.00 0.00 H new ATOM 0 HA ASN A 29 10.100 -5.606 -0.941 1.00 0.00 H new ATOM 0 HB2 ASN A 29 11.269 -4.343 -2.799 1.00 0.00 H new ATOM 0 HB3 ASN A 29 10.109 -5.544 -3.332 1.00 0.00 H new ATOM 0 HD21 ASN A 29 7.961 -3.141 -4.927 1.00 0.00 H new ATOM 0 HD22 ASN A 29 8.262 -4.842 -4.555 1.00 0.00 H new ATOM 382 N PRO A 30 11.320 -3.314 -0.130 1.00 0.00 N ATOM 383 CA PRO A 30 11.690 -2.197 0.750 1.00 0.00 C ATOM 384 C PRO A 30 11.555 -0.840 0.043 1.00 0.00 C ATOM 385 O PRO A 30 12.227 0.112 0.389 1.00 0.00 O ATOM 386 CB PRO A 30 13.159 -2.471 1.132 1.00 0.00 C ATOM 387 CG PRO A 30 13.538 -3.849 0.505 1.00 0.00 C ATOM 388 CD PRO A 30 12.454 -4.170 -0.530 1.00 0.00 C ATOM 0 HA PRO A 30 11.034 -2.139 1.619 1.00 0.00 H new ATOM 0 HB2 PRO A 30 13.810 -1.682 0.755 1.00 0.00 H new ATOM 0 HB3 PRO A 30 13.279 -2.493 2.215 1.00 0.00 H new ATOM 0 HG2 PRO A 30 14.521 -3.804 0.036 1.00 0.00 H new ATOM 0 HG3 PRO A 30 13.585 -4.624 1.270 1.00 0.00 H new ATOM 0 HD2 PRO A 30 12.788 -3.944 -1.543 1.00 0.00 H new ATOM 0 HD3 PRO A 30 12.184 -5.226 -0.512 1.00 0.00 H new ATOM 396 N TYR A 31 10.685 -0.781 -0.931 1.00 0.00 N ATOM 397 CA TYR A 31 10.479 0.497 -1.665 1.00 0.00 C ATOM 398 C TYR A 31 9.074 0.548 -2.270 1.00 0.00 C ATOM 399 O TYR A 31 8.796 1.376 -3.116 1.00 0.00 O ATOM 400 CB TYR A 31 11.484 0.553 -2.810 1.00 0.00 C ATOM 401 CG TYR A 31 12.894 0.766 -2.268 1.00 0.00 C ATOM 402 CD1 TYR A 31 13.359 2.039 -2.007 1.00 0.00 C ATOM 403 CD2 TYR A 31 13.723 -0.310 -2.038 1.00 0.00 C ATOM 404 CE1 TYR A 31 14.636 2.232 -1.522 1.00 0.00 C ATOM 405 CE2 TYR A 31 15.001 -0.117 -1.555 1.00 0.00 C ATOM 406 CZ TYR A 31 15.468 1.154 -1.294 1.00 0.00 C ATOM 407 OH TYR A 31 16.748 1.347 -0.819 1.00 0.00 O ATOM 0 H TYR A 31 10.110 -1.562 -1.248 1.00 0.00 H new ATOM 0 HA TYR A 31 10.606 1.331 -0.975 1.00 0.00 H new ATOM 0 HB2 TYR A 31 11.444 -0.373 -3.384 1.00 0.00 H new ATOM 0 HB3 TYR A 31 11.223 1.362 -3.492 1.00 0.00 H new ATOM 0 HD1 TYR A 31 12.718 2.890 -2.184 1.00 0.00 H new ATOM 0 HD2 TYR A 31 13.370 -1.311 -2.237 1.00 0.00 H new ATOM 0 HE1 TYR A 31 14.987 3.233 -1.319 1.00 0.00 H new ATOM 0 HE2 TYR A 31 15.641 -0.969 -1.380 1.00 0.00 H new ATOM 0 HH TYR A 31 17.193 0.480 -0.715 1.00 0.00 H new ATOM 417 N TYR A 32 8.211 -0.327 -1.820 1.00 0.00 N ATOM 418 CA TYR A 32 6.841 -0.369 -2.407 1.00 0.00 C ATOM 419 C TYR A 32 5.957 -1.355 -1.632 1.00 0.00 C ATOM 420 O TYR A 32 6.335 -2.487 -1.437 1.00 0.00 O ATOM 421 CB TYR A 32 7.017 -0.879 -3.853 1.00 0.00 C ATOM 422 CG TYR A 32 5.701 -0.909 -4.639 1.00 0.00 C ATOM 423 CD1 TYR A 32 5.069 0.252 -5.027 1.00 0.00 C ATOM 424 CD2 TYR A 32 5.142 -2.113 -4.981 1.00 0.00 C ATOM 425 CE1 TYR A 32 3.887 0.196 -5.747 1.00 0.00 C ATOM 426 CE2 TYR A 32 3.977 -2.177 -5.690 1.00 0.00 C ATOM 427 CZ TYR A 32 3.334 -1.024 -6.085 1.00 0.00 C ATOM 428 OH TYR A 32 2.163 -1.088 -6.816 1.00 0.00 O ATOM 0 H TYR A 32 8.394 -1.006 -1.081 1.00 0.00 H new ATOM 0 HA TYR A 32 6.367 0.612 -2.367 1.00 0.00 H new ATOM 0 HB2 TYR A 32 7.731 -0.241 -4.374 1.00 0.00 H new ATOM 0 HB3 TYR A 32 7.444 -1.882 -3.830 1.00 0.00 H new ATOM 0 HD1 TYR A 32 5.497 1.209 -4.769 1.00 0.00 H new ATOM 0 HD2 TYR A 32 5.632 -3.028 -4.684 1.00 0.00 H new ATOM 0 HE1 TYR A 32 3.396 1.110 -6.045 1.00 0.00 H new ATOM 0 HE2 TYR A 32 3.556 -3.139 -5.943 1.00 0.00 H new ATOM 0 HH TYR A 32 1.404 -1.204 -6.208 1.00 0.00 H new ATOM 438 N SER A 33 4.814 -0.895 -1.177 1.00 0.00 N ATOM 439 CA SER A 33 3.889 -1.817 -0.450 1.00 0.00 C ATOM 440 C SER A 33 2.518 -1.764 -1.082 1.00 0.00 C ATOM 441 O SER A 33 1.809 -0.777 -0.955 1.00 0.00 O ATOM 442 CB SER A 33 3.779 -1.425 0.999 1.00 0.00 C ATOM 443 OG SER A 33 5.122 -1.362 1.452 1.00 0.00 O ATOM 0 H SER A 33 4.487 0.066 -1.277 1.00 0.00 H new ATOM 0 HA SER A 33 4.290 -2.828 -0.514 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.276 -0.465 1.113 1.00 0.00 H new ATOM 0 HB3 SER A 33 3.203 -2.156 1.566 1.00 0.00 H new ATOM 0 HG SER A 33 5.136 -1.108 2.398 1.00 0.00 H new ATOM 449 N GLN A 34 2.167 -2.857 -1.700 1.00 0.00 N ATOM 450 CA GLN A 34 0.859 -2.936 -2.438 1.00 0.00 C ATOM 451 C GLN A 34 -0.325 -3.310 -1.511 1.00 0.00 C ATOM 452 O GLN A 34 -0.164 -4.012 -0.532 1.00 0.00 O ATOM 453 CB GLN A 34 1.036 -4.012 -3.533 1.00 0.00 C ATOM 454 CG GLN A 34 -0.214 -4.126 -4.427 1.00 0.00 C ATOM 455 CD GLN A 34 -0.092 -3.167 -5.603 1.00 0.00 C ATOM 456 OE1 GLN A 34 0.081 -1.976 -5.435 1.00 0.00 O ATOM 457 NE2 GLN A 34 -0.182 -3.646 -6.812 1.00 0.00 N ATOM 0 H GLN A 34 2.728 -3.708 -1.730 1.00 0.00 H new ATOM 0 HA GLN A 34 0.616 -1.960 -2.858 1.00 0.00 H new ATOM 0 HB2 GLN A 34 1.902 -3.767 -4.148 1.00 0.00 H new ATOM 0 HB3 GLN A 34 1.239 -4.976 -3.067 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -0.322 -5.149 -4.789 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -1.109 -3.896 -3.849 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -0.327 -4.645 -6.955 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -0.107 -3.021 -7.615 1.00 0.00 H new ATOM 466 N CYS A 35 -1.500 -2.811 -1.868 1.00 0.00 N ATOM 467 CA CYS A 35 -2.733 -3.107 -1.067 1.00 0.00 C ATOM 468 C CYS A 35 -3.559 -4.224 -1.721 1.00 0.00 C ATOM 469 O CYS A 35 -4.217 -3.990 -2.711 1.00 0.00 O ATOM 470 CB CYS A 35 -3.607 -1.848 -1.038 1.00 0.00 C ATOM 471 SG CYS A 35 -3.339 -0.658 0.290 1.00 0.00 S ATOM 0 H CYS A 35 -1.650 -2.213 -2.680 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.429 -3.416 -0.067 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.472 -1.326 -1.985 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.649 -2.166 -0.995 1.00 0.00 H new ATOM 476 N LEU A 36 -3.524 -5.408 -1.140 1.00 0.00 N ATOM 477 CA LEU A 36 -4.316 -6.546 -1.725 1.00 0.00 C ATOM 478 C LEU A 36 -5.393 -6.992 -0.734 1.00 0.00 C ATOM 479 O LEU A 36 -5.043 -7.105 0.429 1.00 0.00 O ATOM 480 CB LEU A 36 -3.405 -7.737 -2.007 1.00 0.00 C ATOM 481 CG LEU A 36 -2.289 -7.383 -3.025 1.00 0.00 C ATOM 482 CD1 LEU A 36 -2.832 -6.562 -4.214 1.00 0.00 C ATOM 483 CD2 LEU A 36 -1.153 -6.607 -2.333 1.00 0.00 C ATOM 484 OXT LEU A 36 -6.502 -7.200 -1.197 1.00 0.00 O ATOM 0 H LEU A 36 -2.990 -5.632 -0.300 1.00 0.00 H new ATOM 0 HA LEU A 36 -4.773 -6.202 -2.653 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -2.952 -8.076 -1.075 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -3.999 -8.565 -2.393 1.00 0.00 H new ATOM 0 HG LEU A 36 -1.901 -8.324 -3.415 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -2.018 -6.336 -4.902 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -3.597 -7.138 -4.734 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -3.265 -5.632 -3.846 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -0.379 -6.367 -3.062 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -1.549 -5.685 -1.908 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -0.726 -7.219 -1.539 1.00 0.00 H new TER 496 LEU A 36