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 180:sc= 0 USER MOD Set 1.2: A 34 GLN : amide:sc= -0.717 K(o=-0.72,f=-1.6) USER MOD Set 2.1: A 24 THR OG1 : rot 16:sc= 0.891 USER MOD Set 2.2: A 26 GLN : amide:sc= 0.321 K(o=1.2,f=0.61) USER MOD Single : A 1 THR N :NH3+ 155:sc= 0.116 (180deg=0.00753) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.0584 USER MOD Single : A 2 GLN : amide:sc= -2.37 K(o=-2.4,f=-3.8!) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 HIS :FLIP no HE2:sc= 0.128 F(o=-1.8,f=0.13) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= 0 K(o=0,f=-0.7) USER MOD Single : A 13 TYR OH : rot -70:sc= -0.4 USER MOD Single : A 14 SER OG : rot 71:sc= 0.224 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0531 USER MOD Single : A 21 SER OG : rot 180:sc= 0.00165 USER MOD Single : A 23 THR OG1 : rot -19:sc= -0.0192 USER MOD Single : A 29 ASN : amide:sc= -0.227 X(o=-0.23,f=-0.0051) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 151:sc= 0.505 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 4.964 2.827 9.306 1.00 0.00 N ATOM 2 CA THR A 1 3.919 3.552 8.635 1.00 0.00 C ATOM 3 C THR A 1 4.239 3.607 7.142 1.00 0.00 C ATOM 4 O THR A 1 5.350 3.983 6.762 1.00 0.00 O ATOM 5 CB THR A 1 3.845 4.970 9.223 1.00 0.00 C ATOM 6 OG1 THR A 1 3.773 4.871 10.661 1.00 0.00 O ATOM 7 CG2 THR A 1 2.615 5.696 8.725 1.00 0.00 C ATOM 0 H1 THR A 1 5.008 3.124 10.302 1.00 0.00 H new ATOM 0 H2 THR A 1 4.765 1.807 9.257 1.00 0.00 H new ATOM 0 H3 THR A 1 5.875 3.025 8.845 1.00 0.00 H new ATOM 0 HA THR A 1 2.957 3.059 8.774 1.00 0.00 H new ATOM 0 HB THR A 1 4.730 5.526 8.914 1.00 0.00 H new ATOM 0 HG1 THR A 1 3.727 5.770 11.049 1.00 0.00 H new ATOM 0 HG21 THR A 1 2.585 6.697 9.155 1.00 0.00 H new ATOM 0 HG22 THR A 1 2.651 5.769 7.638 1.00 0.00 H new ATOM 0 HG23 THR A 1 1.722 5.146 9.023 1.00 0.00 H new ATOM 17 N GLN A 2 3.279 3.238 6.312 1.00 0.00 N ATOM 18 CA GLN A 2 3.470 3.189 4.878 1.00 0.00 C ATOM 19 C GLN A 2 3.548 4.606 4.330 1.00 0.00 C ATOM 20 O GLN A 2 2.691 5.452 4.632 1.00 0.00 O ATOM 21 CB GLN A 2 2.330 2.399 4.220 1.00 0.00 C ATOM 22 CG GLN A 2 2.468 2.207 2.716 1.00 0.00 C ATOM 23 CD GLN A 2 3.726 1.476 2.314 1.00 0.00 C ATOM 24 OE1 GLN A 2 4.757 2.087 2.075 1.00 0.00 O ATOM 25 NE2 GLN A 2 3.652 0.183 2.219 1.00 0.00 N ATOM 0 H GLN A 2 2.345 2.964 6.616 1.00 0.00 H new ATOM 0 HA GLN A 2 4.405 2.677 4.649 1.00 0.00 H new ATOM 0 HB2 GLN A 2 2.267 1.419 4.692 1.00 0.00 H new ATOM 0 HB3 GLN A 2 1.389 2.911 4.421 1.00 0.00 H new ATOM 0 HG2 GLN A 2 1.603 1.655 2.348 1.00 0.00 H new ATOM 0 HG3 GLN A 2 2.454 3.183 2.231 1.00 0.00 H new ATOM 0 HE21 GLN A 2 2.775 -0.294 2.426 1.00 0.00 H new ATOM 0 HE22 GLN A 2 4.471 -0.355 1.937 1.00 0.00 H new ATOM 34 N SER A 3 4.582 4.868 3.585 1.00 0.00 N ATOM 35 CA SER A 3 4.818 6.168 3.041 1.00 0.00 C ATOM 36 C SER A 3 3.974 6.420 1.775 1.00 0.00 C ATOM 37 O SER A 3 3.206 5.545 1.325 1.00 0.00 O ATOM 38 CB SER A 3 6.319 6.361 2.770 1.00 0.00 C ATOM 39 OG SER A 3 6.830 5.623 1.610 1.00 0.00 O ATOM 0 H SER A 3 5.290 4.177 3.337 1.00 0.00 H new ATOM 0 HA SER A 3 4.503 6.909 3.776 1.00 0.00 H new ATOM 0 HB2 SER A 3 6.515 7.423 2.623 1.00 0.00 H new ATOM 0 HB3 SER A 3 6.877 6.053 3.654 1.00 0.00 H new ATOM 0 HG SER A 3 7.788 5.800 1.506 1.00 0.00 H new ATOM 44 N HIS A 4 4.131 7.598 1.191 1.00 0.00 N ATOM 45 CA HIS A 4 3.363 7.984 0.026 1.00 0.00 C ATOM 46 C HIS A 4 3.855 7.167 -1.160 1.00 0.00 C ATOM 47 O HIS A 4 5.058 7.035 -1.358 1.00 0.00 O ATOM 48 CB HIS A 4 3.528 9.502 -0.234 1.00 0.00 C ATOM 49 CG HIS A 4 2.540 10.114 -1.208 1.00 0.00 C ATOM 50 ND1 HIS A 4 1.305 9.721 -1.592 1.00 0.00 N flip ATOM 51 CD2 HIS A 4 2.753 11.313 -1.837 1.00 0.00 C flip ATOM 52 CE1 HIS A 4 0.809 10.682 -2.427 1.00 0.00 C flip ATOM 53 NE2 HIS A 4 1.703 11.629 -2.556 1.00 0.00 N flip ATOM 0 H HIS A 4 4.791 8.307 1.512 1.00 0.00 H new ATOM 0 HA HIS A 4 2.302 7.789 0.183 1.00 0.00 H new ATOM 0 HB2 HIS A 4 3.444 10.026 0.718 1.00 0.00 H new ATOM 0 HB3 HIS A 4 4.536 9.680 -0.608 1.00 0.00 H new ATOM 0 HD1 HIS A 4 0.830 8.864 -1.310 1.00 0.00 H new ATOM 0 HD2 HIS A 4 3.650 11.908 -1.753 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -0.161 10.663 -2.902 1.00 0.00 H new ATOM 62 N TYR A 5 2.905 6.591 -1.902 1.00 0.00 N ATOM 63 CA TYR A 5 3.162 5.732 -3.074 1.00 0.00 C ATOM 64 C TYR A 5 3.543 4.298 -2.690 1.00 0.00 C ATOM 65 O TYR A 5 3.869 3.481 -3.556 1.00 0.00 O ATOM 66 CB TYR A 5 4.166 6.326 -4.090 1.00 0.00 C ATOM 67 CG TYR A 5 3.700 7.591 -4.778 1.00 0.00 C ATOM 68 CD1 TYR A 5 4.154 8.838 -4.376 1.00 0.00 C ATOM 69 CD2 TYR A 5 2.812 7.531 -5.841 1.00 0.00 C ATOM 70 CE1 TYR A 5 3.736 9.990 -5.012 1.00 0.00 C ATOM 71 CE2 TYR A 5 2.388 8.676 -6.481 1.00 0.00 C ATOM 72 CZ TYR A 5 2.852 9.903 -6.064 1.00 0.00 C ATOM 73 OH TYR A 5 2.431 11.054 -6.707 1.00 0.00 O ATOM 0 H TYR A 5 1.911 6.708 -1.705 1.00 0.00 H new ATOM 0 HA TYR A 5 2.202 5.692 -3.589 1.00 0.00 H new ATOM 0 HB2 TYR A 5 5.103 6.534 -3.574 1.00 0.00 H new ATOM 0 HB3 TYR A 5 4.380 5.574 -4.849 1.00 0.00 H new ATOM 0 HD1 TYR A 5 4.847 8.909 -3.551 1.00 0.00 H new ATOM 0 HD2 TYR A 5 2.446 6.571 -6.173 1.00 0.00 H new ATOM 0 HE1 TYR A 5 4.100 10.953 -4.686 1.00 0.00 H new ATOM 0 HE2 TYR A 5 1.694 8.611 -7.306 1.00 0.00 H new ATOM 0 HH TYR A 5 1.810 10.818 -7.427 1.00 0.00 H new ATOM 83 N GLY A 6 3.466 3.980 -1.421 1.00 0.00 N ATOM 84 CA GLY A 6 3.729 2.628 -0.998 1.00 0.00 C ATOM 85 C GLY A 6 2.468 1.790 -1.043 1.00 0.00 C ATOM 86 O GLY A 6 1.351 2.343 -0.974 1.00 0.00 O ATOM 0 H GLY A 6 3.227 4.630 -0.672 1.00 0.00 H new ATOM 0 HA2 GLY A 6 4.489 2.183 -1.641 1.00 0.00 H new ATOM 0 HA3 GLY A 6 4.131 2.632 0.015 1.00 0.00 H new ATOM 90 N GLN A 7 2.621 0.485 -1.184 1.00 0.00 N ATOM 91 CA GLN A 7 1.491 -0.413 -1.210 1.00 0.00 C ATOM 92 C GLN A 7 0.988 -0.644 0.202 1.00 0.00 C ATOM 93 O GLN A 7 1.619 -1.339 0.979 1.00 0.00 O ATOM 94 CB GLN A 7 1.858 -1.751 -1.852 1.00 0.00 C ATOM 95 CG GLN A 7 0.662 -2.665 -2.108 1.00 0.00 C ATOM 96 CD GLN A 7 1.069 -3.999 -2.699 1.00 0.00 C ATOM 97 OE1 GLN A 7 2.086 -4.106 -3.375 1.00 0.00 O ATOM 98 NE2 GLN A 7 0.262 -5.007 -2.506 1.00 0.00 N ATOM 0 H GLN A 7 3.526 0.025 -1.283 1.00 0.00 H new ATOM 0 HA GLN A 7 0.706 0.047 -1.811 1.00 0.00 H new ATOM 0 HB2 GLN A 7 2.366 -1.562 -2.797 1.00 0.00 H new ATOM 0 HB3 GLN A 7 2.567 -2.270 -1.207 1.00 0.00 H new ATOM 0 HG2 GLN A 7 0.130 -2.833 -1.172 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -0.033 -2.168 -2.785 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -0.577 -4.887 -1.938 1.00 0.00 H new ATOM 0 HE22 GLN A 7 0.471 -5.914 -2.923 1.00 0.00 H new ATOM 107 N CYS A 8 -0.127 -0.056 0.514 1.00 0.00 N ATOM 108 CA CYS A 8 -0.712 -0.149 1.843 1.00 0.00 C ATOM 109 C CYS A 8 -1.235 -1.538 2.148 1.00 0.00 C ATOM 110 O CYS A 8 -1.015 -2.064 3.220 1.00 0.00 O ATOM 111 CB CYS A 8 -1.807 0.892 1.991 1.00 0.00 C ATOM 112 SG CYS A 8 -2.878 1.015 0.516 1.00 0.00 S ATOM 0 H CYS A 8 -0.669 0.508 -0.140 1.00 0.00 H new ATOM 0 HA CYS A 8 0.075 0.049 2.571 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.419 0.646 2.859 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.353 1.864 2.186 1.00 0.00 H new ATOM 117 N GLY A 9 -1.894 -2.154 1.202 1.00 0.00 N ATOM 118 CA GLY A 9 -2.424 -3.444 1.487 1.00 0.00 C ATOM 119 C GLY A 9 -3.549 -3.850 0.594 1.00 0.00 C ATOM 120 O GLY A 9 -4.646 -3.301 0.658 1.00 0.00 O ATOM 0 H GLY A 9 -2.068 -1.794 0.264 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -1.624 -4.180 1.404 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -2.769 -3.463 2.521 1.00 0.00 H new ATOM 124 N GLY A 10 -3.252 -4.740 -0.297 1.00 0.00 N ATOM 125 CA GLY A 10 -4.259 -5.361 -1.105 1.00 0.00 C ATOM 126 C GLY A 10 -4.561 -6.712 -0.523 1.00 0.00 C ATOM 127 O GLY A 10 -4.066 -7.021 0.573 1.00 0.00 O ATOM 0 H GLY A 10 -2.302 -5.060 -0.488 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -5.160 -4.747 -1.128 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -3.913 -5.459 -2.134 1.00 0.00 H new ATOM 131 N ILE A 11 -5.328 -7.516 -1.222 1.00 0.00 N ATOM 132 CA ILE A 11 -5.622 -8.877 -0.785 1.00 0.00 C ATOM 133 C ILE A 11 -4.317 -9.673 -0.594 1.00 0.00 C ATOM 134 O ILE A 11 -3.552 -9.863 -1.532 1.00 0.00 O ATOM 135 CB ILE A 11 -6.557 -9.620 -1.796 1.00 0.00 C ATOM 136 CG1 ILE A 11 -7.917 -8.904 -1.891 1.00 0.00 C ATOM 137 CG2 ILE A 11 -6.749 -11.087 -1.392 1.00 0.00 C ATOM 138 CD1 ILE A 11 -8.866 -9.501 -2.916 1.00 0.00 C ATOM 0 H ILE A 11 -5.767 -7.255 -2.105 1.00 0.00 H new ATOM 0 HA ILE A 11 -6.146 -8.809 0.169 1.00 0.00 H new ATOM 0 HB ILE A 11 -6.082 -9.601 -2.777 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -8.396 -8.927 -0.912 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -7.747 -7.856 -2.138 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -7.403 -11.580 -2.111 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -5.782 -11.590 -1.377 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -7.199 -11.135 -0.400 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -9.799 -8.938 -2.919 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -8.410 -9.453 -3.905 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -9.070 -10.541 -2.661 1.00 0.00 H new ATOM 150 N GLY A 12 -4.047 -10.047 0.637 1.00 0.00 N ATOM 151 CA GLY A 12 -2.885 -10.837 0.943 1.00 0.00 C ATOM 152 C GLY A 12 -1.774 -10.022 1.569 1.00 0.00 C ATOM 153 O GLY A 12 -1.040 -10.521 2.435 1.00 0.00 O ATOM 0 H GLY A 12 -4.624 -9.812 1.445 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.166 -11.642 1.622 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.517 -11.304 0.029 1.00 0.00 H new ATOM 157 N TYR A 13 -1.677 -8.761 1.189 1.00 0.00 N ATOM 158 CA TYR A 13 -0.608 -7.902 1.671 1.00 0.00 C ATOM 159 C TYR A 13 -0.889 -7.502 3.108 1.00 0.00 C ATOM 160 O TYR A 13 -1.821 -6.749 3.378 1.00 0.00 O ATOM 161 CB TYR A 13 -0.453 -6.657 0.778 1.00 0.00 C ATOM 162 CG TYR A 13 0.764 -5.791 1.100 1.00 0.00 C ATOM 163 CD1 TYR A 13 1.923 -5.899 0.348 1.00 0.00 C ATOM 164 CD2 TYR A 13 0.753 -4.877 2.153 1.00 0.00 C ATOM 165 CE1 TYR A 13 3.033 -5.129 0.631 1.00 0.00 C ATOM 166 CE2 TYR A 13 1.855 -4.104 2.443 1.00 0.00 C ATOM 167 CZ TYR A 13 2.999 -4.234 1.676 1.00 0.00 C ATOM 168 OH TYR A 13 4.122 -3.474 1.964 1.00 0.00 O ATOM 0 H TYR A 13 -2.326 -8.307 0.547 1.00 0.00 H new ATOM 0 HA TYR A 13 0.331 -8.453 1.631 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.390 -6.978 -0.262 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.351 -6.046 0.869 1.00 0.00 H new ATOM 0 HD1 TYR A 13 1.958 -6.598 -0.474 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -0.139 -4.773 2.754 1.00 0.00 H new ATOM 0 HE1 TYR A 13 3.927 -5.229 0.033 1.00 0.00 H new ATOM 0 HE2 TYR A 13 1.826 -3.402 3.263 1.00 0.00 H new ATOM 0 HH TYR A 13 4.822 -4.052 2.334 1.00 0.00 H new ATOM 178 N SER A 14 -0.084 -8.001 4.007 1.00 0.00 N ATOM 179 CA SER A 14 -0.279 -7.778 5.418 1.00 0.00 C ATOM 180 C SER A 14 0.931 -7.055 6.042 1.00 0.00 C ATOM 181 O SER A 14 1.246 -7.242 7.220 1.00 0.00 O ATOM 182 CB SER A 14 -0.490 -9.123 6.069 1.00 0.00 C ATOM 183 OG SER A 14 -1.514 -9.862 5.387 1.00 0.00 O ATOM 0 H SER A 14 0.728 -8.576 3.783 1.00 0.00 H new ATOM 0 HA SER A 14 -1.146 -7.137 5.576 1.00 0.00 H new ATOM 0 HB2 SER A 14 0.442 -9.688 6.058 1.00 0.00 H new ATOM 0 HB3 SER A 14 -0.768 -8.987 7.114 1.00 0.00 H new ATOM 0 HG SER A 14 -1.183 -10.145 4.509 1.00 0.00 H new ATOM 189 N GLY A 15 1.569 -6.200 5.258 1.00 0.00 N ATOM 190 CA GLY A 15 2.735 -5.462 5.733 1.00 0.00 C ATOM 191 C GLY A 15 2.355 -4.100 6.316 1.00 0.00 C ATOM 192 O GLY A 15 1.399 -4.019 7.088 1.00 0.00 O ATOM 0 H GLY A 15 1.303 -5.999 4.294 1.00 0.00 H new ATOM 0 HA2 GLY A 15 3.251 -6.050 6.492 1.00 0.00 H new ATOM 0 HA3 GLY A 15 3.435 -5.321 4.909 1.00 0.00 H new ATOM 196 N PRO A 16 3.109 -3.015 6.004 1.00 0.00 N ATOM 197 CA PRO A 16 2.760 -1.659 6.449 1.00 0.00 C ATOM 198 C PRO A 16 1.458 -1.187 5.809 1.00 0.00 C ATOM 199 O PRO A 16 1.427 -0.757 4.653 1.00 0.00 O ATOM 200 CB PRO A 16 3.941 -0.790 6.004 1.00 0.00 C ATOM 201 CG PRO A 16 4.641 -1.580 4.953 1.00 0.00 C ATOM 202 CD PRO A 16 4.367 -3.031 5.238 1.00 0.00 C ATOM 0 HA PRO A 16 2.595 -1.610 7.525 1.00 0.00 H new ATOM 0 HB2 PRO A 16 3.598 0.168 5.612 1.00 0.00 H new ATOM 0 HB3 PRO A 16 4.606 -0.573 6.840 1.00 0.00 H new ATOM 0 HG2 PRO A 16 4.281 -1.307 3.961 1.00 0.00 H new ATOM 0 HG3 PRO A 16 5.712 -1.379 4.969 1.00 0.00 H new ATOM 0 HD2 PRO A 16 4.266 -3.606 4.317 1.00 0.00 H new ATOM 0 HD3 PRO A 16 5.176 -3.485 5.810 1.00 0.00 H new ATOM 210 N THR A 17 0.398 -1.319 6.558 1.00 0.00 N ATOM 211 CA THR A 17 -0.929 -1.057 6.085 1.00 0.00 C ATOM 212 C THR A 17 -1.407 0.382 6.322 1.00 0.00 C ATOM 213 O THR A 17 -2.178 0.927 5.524 1.00 0.00 O ATOM 214 CB THR A 17 -1.884 -2.057 6.736 1.00 0.00 C ATOM 215 OG1 THR A 17 -1.592 -2.122 8.159 1.00 0.00 O ATOM 216 CG2 THR A 17 -1.720 -3.443 6.116 1.00 0.00 C ATOM 0 H THR A 17 0.436 -1.618 7.533 1.00 0.00 H new ATOM 0 HA THR A 17 -0.917 -1.177 5.002 1.00 0.00 H new ATOM 0 HB THR A 17 -2.911 -1.729 6.575 1.00 0.00 H new ATOM 0 HG1 THR A 17 -2.200 -2.759 8.589 1.00 0.00 H new ATOM 0 HG21 THR A 17 -2.409 -4.139 6.594 1.00 0.00 H new ATOM 0 HG22 THR A 17 -1.937 -3.392 5.049 1.00 0.00 H new ATOM 0 HG23 THR A 17 -0.696 -3.788 6.262 1.00 0.00 H new ATOM 224 N VAL A 18 -0.967 0.996 7.400 1.00 0.00 N ATOM 225 CA VAL A 18 -1.410 2.345 7.718 1.00 0.00 C ATOM 226 C VAL A 18 -0.541 3.358 7.003 1.00 0.00 C ATOM 227 O VAL A 18 0.689 3.314 7.106 1.00 0.00 O ATOM 228 CB VAL A 18 -1.407 2.629 9.247 1.00 0.00 C ATOM 229 CG1 VAL A 18 -1.921 4.034 9.543 1.00 0.00 C ATOM 230 CG2 VAL A 18 -2.244 1.601 9.985 1.00 0.00 C ATOM 0 H VAL A 18 -0.310 0.591 8.067 1.00 0.00 H new ATOM 0 HA VAL A 18 -2.441 2.433 7.376 1.00 0.00 H new ATOM 0 HB VAL A 18 -0.377 2.558 9.597 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -1.909 4.207 10.619 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -1.282 4.767 9.050 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -2.941 4.134 9.171 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -2.228 1.818 11.053 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -3.271 1.639 9.622 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -1.835 0.606 9.811 1.00 0.00 H new ATOM 240 N CYS A 19 -1.175 4.248 6.290 1.00 0.00 N ATOM 241 CA CYS A 19 -0.489 5.257 5.524 1.00 0.00 C ATOM 242 C CYS A 19 -0.196 6.466 6.401 1.00 0.00 C ATOM 243 O CYS A 19 -0.948 6.753 7.347 1.00 0.00 O ATOM 244 CB CYS A 19 -1.360 5.668 4.346 1.00 0.00 C ATOM 245 SG CYS A 19 -1.942 4.273 3.329 1.00 0.00 S ATOM 0 H CYS A 19 -2.192 4.295 6.222 1.00 0.00 H new ATOM 0 HA CYS A 19 0.455 4.856 5.156 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -2.224 6.216 4.721 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.797 6.355 3.714 1.00 0.00 H new ATOM 250 N ALA A 20 0.897 7.152 6.108 1.00 0.00 N ATOM 251 CA ALA A 20 1.302 8.348 6.841 1.00 0.00 C ATOM 252 C ALA A 20 0.240 9.440 6.749 1.00 0.00 C ATOM 253 O ALA A 20 -0.554 9.470 5.794 1.00 0.00 O ATOM 254 CB ALA A 20 2.630 8.859 6.308 1.00 0.00 C ATOM 0 H ALA A 20 1.533 6.897 5.353 1.00 0.00 H new ATOM 0 HA ALA A 20 1.416 8.080 7.891 1.00 0.00 H new ATOM 0 HB1 ALA A 20 2.925 9.751 6.860 1.00 0.00 H new ATOM 0 HB2 ALA A 20 3.392 8.089 6.430 1.00 0.00 H new ATOM 0 HB3 ALA A 20 2.528 9.104 5.251 1.00 0.00 H new ATOM 260 N SER A 21 0.211 10.311 7.739 1.00 0.00 N ATOM 261 CA SER A 21 -0.718 11.420 7.788 1.00 0.00 C ATOM 262 C SER A 21 -0.568 12.299 6.535 1.00 0.00 C ATOM 263 O SER A 21 0.487 12.898 6.300 1.00 0.00 O ATOM 264 CB SER A 21 -0.443 12.228 9.048 1.00 0.00 C ATOM 265 OG SER A 21 -0.436 11.380 10.195 1.00 0.00 O ATOM 0 H SER A 21 0.840 10.267 8.541 1.00 0.00 H new ATOM 0 HA SER A 21 -1.742 11.046 7.811 1.00 0.00 H new ATOM 0 HB2 SER A 21 0.517 12.736 8.959 1.00 0.00 H new ATOM 0 HB3 SER A 21 -1.203 13.001 9.165 1.00 0.00 H new ATOM 0 HG SER A 21 -0.256 11.915 10.996 1.00 0.00 H new ATOM 271 N GLY A 22 -1.605 12.338 5.730 1.00 0.00 N ATOM 272 CA GLY A 22 -1.557 13.074 4.496 1.00 0.00 C ATOM 273 C GLY A 22 -1.749 12.148 3.326 1.00 0.00 C ATOM 274 O GLY A 22 -1.965 12.582 2.203 1.00 0.00 O ATOM 0 H GLY A 22 -2.491 11.867 5.911 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -2.332 13.841 4.492 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -0.600 13.588 4.408 1.00 0.00 H new ATOM 278 N THR A 23 -1.676 10.856 3.592 1.00 0.00 N ATOM 279 CA THR A 23 -1.881 9.865 2.572 1.00 0.00 C ATOM 280 C THR A 23 -2.966 8.885 3.009 1.00 0.00 C ATOM 281 O THR A 23 -3.162 8.661 4.218 1.00 0.00 O ATOM 282 CB THR A 23 -0.567 9.098 2.237 1.00 0.00 C ATOM 283 OG1 THR A 23 -0.085 8.395 3.382 1.00 0.00 O ATOM 284 CG2 THR A 23 0.512 10.053 1.777 1.00 0.00 C ATOM 0 H THR A 23 -1.474 10.475 4.516 1.00 0.00 H new ATOM 0 HA THR A 23 -2.200 10.381 1.666 1.00 0.00 H new ATOM 0 HB THR A 23 -0.799 8.392 1.440 1.00 0.00 H new ATOM 0 HG1 THR A 23 -0.490 8.771 4.191 1.00 0.00 H new ATOM 0 HG21 THR A 23 1.420 9.494 1.549 1.00 0.00 H new ATOM 0 HG22 THR A 23 0.176 10.579 0.883 1.00 0.00 H new ATOM 0 HG23 THR A 23 0.719 10.775 2.567 1.00 0.00 H new ATOM 292 N THR A 24 -3.688 8.347 2.066 1.00 0.00 N ATOM 293 CA THR A 24 -4.721 7.375 2.349 1.00 0.00 C ATOM 294 C THR A 24 -4.575 6.159 1.454 1.00 0.00 C ATOM 295 O THR A 24 -4.151 6.285 0.313 1.00 0.00 O ATOM 296 CB THR A 24 -6.118 7.996 2.185 1.00 0.00 C ATOM 297 OG1 THR A 24 -6.148 8.887 1.046 1.00 0.00 O ATOM 298 CG2 THR A 24 -6.544 8.733 3.439 1.00 0.00 C ATOM 0 H THR A 24 -3.581 8.567 1.076 1.00 0.00 H new ATOM 0 HA THR A 24 -4.607 7.057 3.385 1.00 0.00 H new ATOM 0 HB THR A 24 -6.824 7.183 2.014 1.00 0.00 H new ATOM 0 HG1 THR A 24 -5.368 8.717 0.477 1.00 0.00 H new ATOM 0 HG21 THR A 24 -7.536 9.160 3.291 1.00 0.00 H new ATOM 0 HG22 THR A 24 -6.570 8.038 4.278 1.00 0.00 H new ATOM 0 HG23 THR A 24 -5.833 9.531 3.651 1.00 0.00 H new ATOM 306 N CYS A 25 -4.887 4.998 1.969 1.00 0.00 N ATOM 307 CA CYS A 25 -4.780 3.776 1.201 1.00 0.00 C ATOM 308 C CYS A 25 -5.826 3.752 0.098 1.00 0.00 C ATOM 309 O CYS A 25 -7.029 3.673 0.364 1.00 0.00 O ATOM 310 CB CYS A 25 -4.925 2.544 2.108 1.00 0.00 C ATOM 311 SG CYS A 25 -4.761 0.949 1.246 1.00 0.00 S ATOM 0 H CYS A 25 -5.220 4.869 2.924 1.00 0.00 H new ATOM 0 HA CYS A 25 -3.791 3.745 0.744 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -4.172 2.597 2.894 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -5.899 2.580 2.596 1.00 0.00 H new ATOM 316 N GLN A 26 -5.382 3.903 -1.118 1.00 0.00 N ATOM 317 CA GLN A 26 -6.248 3.844 -2.258 1.00 0.00 C ATOM 318 C GLN A 26 -6.195 2.452 -2.817 1.00 0.00 C ATOM 319 O GLN A 26 -5.136 2.010 -3.282 1.00 0.00 O ATOM 320 CB GLN A 26 -5.794 4.819 -3.353 1.00 0.00 C ATOM 321 CG GLN A 26 -5.711 6.275 -2.935 1.00 0.00 C ATOM 322 CD GLN A 26 -7.017 6.844 -2.441 1.00 0.00 C ATOM 323 OE1 GLN A 26 -8.105 6.418 -2.852 1.00 0.00 O ATOM 324 NE2 GLN A 26 -6.931 7.827 -1.599 1.00 0.00 N ATOM 0 H GLN A 26 -4.402 4.072 -1.346 1.00 0.00 H new ATOM 0 HA GLN A 26 -7.256 4.115 -1.945 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -4.814 4.505 -3.711 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -6.482 4.739 -4.195 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -4.962 6.375 -2.149 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -5.365 6.867 -3.782 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -6.016 8.150 -1.284 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -7.778 8.277 -1.252 1.00 0.00 H new ATOM 333 N VAL A 27 -7.281 1.740 -2.733 1.00 0.00 N ATOM 334 CA VAL A 27 -7.342 0.422 -3.320 1.00 0.00 C ATOM 335 C VAL A 27 -7.488 0.585 -4.830 1.00 0.00 C ATOM 336 O VAL A 27 -8.576 0.887 -5.343 1.00 0.00 O ATOM 337 CB VAL A 27 -8.503 -0.430 -2.737 1.00 0.00 C ATOM 338 CG1 VAL A 27 -8.545 -1.806 -3.386 1.00 0.00 C ATOM 339 CG2 VAL A 27 -8.351 -0.567 -1.227 1.00 0.00 C ATOM 0 H VAL A 27 -8.136 2.043 -2.267 1.00 0.00 H new ATOM 0 HA VAL A 27 -6.425 -0.117 -3.082 1.00 0.00 H new ATOM 0 HB VAL A 27 -9.441 0.080 -2.954 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -9.366 -2.384 -2.961 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -8.695 -1.697 -4.460 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -7.604 -2.324 -3.202 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -9.171 -1.166 -0.832 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -7.403 -1.054 -0.999 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -8.370 0.422 -0.768 1.00 0.00 H new ATOM 349 N LEU A 28 -6.377 0.485 -5.516 1.00 0.00 N ATOM 350 CA LEU A 28 -6.334 0.672 -6.948 1.00 0.00 C ATOM 351 C LEU A 28 -6.844 -0.572 -7.630 1.00 0.00 C ATOM 352 O LEU A 28 -7.611 -0.510 -8.586 1.00 0.00 O ATOM 353 CB LEU A 28 -4.900 0.984 -7.406 1.00 0.00 C ATOM 354 CG LEU A 28 -4.264 2.262 -6.837 1.00 0.00 C ATOM 355 CD1 LEU A 28 -2.831 2.385 -7.291 1.00 0.00 C ATOM 356 CD2 LEU A 28 -5.033 3.486 -7.272 1.00 0.00 C ATOM 0 H LEU A 28 -5.472 0.271 -5.097 1.00 0.00 H new ATOM 0 HA LEU A 28 -6.968 1.516 -7.218 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.265 0.139 -7.140 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.897 1.056 -8.494 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.294 2.193 -5.750 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.396 3.295 -6.879 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.264 1.522 -6.943 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.797 2.427 -8.380 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.563 4.378 -6.856 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.032 3.549 -8.360 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -6.060 3.417 -6.914 1.00 0.00 H new ATOM 368 N ASN A 29 -6.443 -1.686 -7.115 1.00 0.00 N ATOM 369 CA ASN A 29 -6.821 -2.977 -7.621 1.00 0.00 C ATOM 370 C ASN A 29 -7.007 -3.857 -6.411 1.00 0.00 C ATOM 371 O ASN A 29 -6.556 -3.474 -5.341 1.00 0.00 O ATOM 372 CB ASN A 29 -5.716 -3.574 -8.526 1.00 0.00 C ATOM 373 CG ASN A 29 -5.393 -2.759 -9.762 1.00 0.00 C ATOM 374 OD1 ASN A 29 -6.025 -2.913 -10.808 1.00 0.00 O ATOM 375 ND2 ASN A 29 -4.383 -1.923 -9.675 1.00 0.00 N ATOM 0 H ASN A 29 -5.824 -1.732 -6.306 1.00 0.00 H new ATOM 0 HA ASN A 29 -7.725 -2.902 -8.225 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -4.806 -3.688 -7.936 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -6.022 -4.573 -8.837 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -4.101 -1.377 -10.489 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -3.881 -1.820 -8.793 1.00 0.00 H new ATOM 382 N PRO A 30 -7.663 -5.024 -6.529 1.00 0.00 N ATOM 383 CA PRO A 30 -7.889 -5.921 -5.383 1.00 0.00 C ATOM 384 C PRO A 30 -6.602 -6.278 -4.615 1.00 0.00 C ATOM 385 O PRO A 30 -6.609 -6.359 -3.387 1.00 0.00 O ATOM 386 CB PRO A 30 -8.504 -7.163 -6.028 1.00 0.00 C ATOM 387 CG PRO A 30 -9.194 -6.627 -7.229 1.00 0.00 C ATOM 388 CD PRO A 30 -8.283 -5.562 -7.759 1.00 0.00 C ATOM 0 HA PRO A 30 -8.520 -5.453 -4.628 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -7.742 -7.895 -6.296 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -9.201 -7.661 -5.354 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -9.360 -7.409 -7.970 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -10.171 -6.218 -6.973 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -7.539 -5.969 -8.443 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -8.832 -4.795 -8.305 1.00 0.00 H new ATOM 396 N TYR A 31 -5.500 -6.487 -5.316 1.00 0.00 N ATOM 397 CA TYR A 31 -4.269 -6.816 -4.619 1.00 0.00 C ATOM 398 C TYR A 31 -3.341 -5.608 -4.538 1.00 0.00 C ATOM 399 O TYR A 31 -2.492 -5.529 -3.634 1.00 0.00 O ATOM 400 CB TYR A 31 -3.514 -7.948 -5.335 1.00 0.00 C ATOM 401 CG TYR A 31 -4.220 -9.285 -5.418 1.00 0.00 C ATOM 402 CD1 TYR A 31 -3.831 -10.334 -4.608 1.00 0.00 C ATOM 403 CD2 TYR A 31 -5.253 -9.504 -6.324 1.00 0.00 C ATOM 404 CE1 TYR A 31 -4.441 -11.562 -4.691 1.00 0.00 C ATOM 405 CE2 TYR A 31 -5.874 -10.730 -6.408 1.00 0.00 C ATOM 406 CZ TYR A 31 -5.461 -11.756 -5.591 1.00 0.00 C ATOM 407 OH TYR A 31 -6.065 -12.991 -5.685 1.00 0.00 O ATOM 0 H TYR A 31 -5.431 -6.437 -6.332 1.00 0.00 H new ATOM 0 HA TYR A 31 -4.552 -7.133 -3.615 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -3.287 -7.619 -6.349 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -2.561 -8.097 -4.827 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -3.032 -10.186 -3.896 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -5.572 -8.700 -6.971 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -4.120 -12.371 -4.052 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -6.680 -10.885 -7.110 1.00 0.00 H new ATOM 0 HH TYR A 31 -6.768 -12.960 -6.368 1.00 0.00 H new ATOM 417 N TYR A 32 -3.445 -4.694 -5.479 1.00 0.00 N ATOM 418 CA TYR A 32 -2.623 -3.502 -5.425 1.00 0.00 C ATOM 419 C TYR A 32 -3.346 -2.299 -4.811 1.00 0.00 C ATOM 420 O TYR A 32 -4.270 -1.754 -5.406 1.00 0.00 O ATOM 421 CB TYR A 32 -1.992 -3.154 -6.779 1.00 0.00 C ATOM 422 CG TYR A 32 -0.936 -2.062 -6.670 1.00 0.00 C ATOM 423 CD1 TYR A 32 -1.127 -0.806 -7.227 1.00 0.00 C ATOM 424 CD2 TYR A 32 0.255 -2.297 -5.982 1.00 0.00 C ATOM 425 CE1 TYR A 32 -0.164 0.182 -7.105 1.00 0.00 C ATOM 426 CE2 TYR A 32 1.221 -1.316 -5.857 1.00 0.00 C ATOM 427 CZ TYR A 32 1.009 -0.082 -6.419 1.00 0.00 C ATOM 428 OH TYR A 32 1.974 0.900 -6.294 1.00 0.00 O ATOM 0 H TYR A 32 -4.078 -4.749 -6.277 1.00 0.00 H new ATOM 0 HA TYR A 32 -1.805 -3.749 -4.748 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -1.541 -4.049 -7.206 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -2.773 -2.831 -7.467 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -2.040 -0.595 -7.764 1.00 0.00 H new ATOM 0 HD2 TYR A 32 0.426 -3.266 -5.537 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -0.328 1.155 -7.544 1.00 0.00 H new ATOM 0 HE2 TYR A 32 2.136 -1.519 -5.321 1.00 0.00 H new ATOM 0 HH TYR A 32 2.733 0.549 -5.783 1.00 0.00 H new ATOM 438 N SER A 33 -2.882 -1.852 -3.690 1.00 0.00 N ATOM 439 CA SER A 33 -3.419 -0.672 -3.058 1.00 0.00 C ATOM 440 C SER A 33 -2.244 0.256 -2.781 1.00 0.00 C ATOM 441 O SER A 33 -1.175 -0.223 -2.456 1.00 0.00 O ATOM 442 CB SER A 33 -4.119 -1.056 -1.756 1.00 0.00 C ATOM 443 OG SER A 33 -5.082 -2.074 -1.965 1.00 0.00 O ATOM 0 H SER A 33 -2.117 -2.290 -3.178 1.00 0.00 H new ATOM 0 HA SER A 33 -4.153 -0.180 -3.696 1.00 0.00 H new ATOM 0 HB2 SER A 33 -3.380 -1.396 -1.031 1.00 0.00 H new ATOM 0 HB3 SER A 33 -4.603 -0.178 -1.329 1.00 0.00 H new ATOM 0 HG SER A 33 -5.169 -2.614 -1.152 1.00 0.00 H new ATOM 449 N GLN A 34 -2.420 1.543 -2.914 1.00 0.00 N ATOM 450 CA GLN A 34 -1.314 2.475 -2.734 1.00 0.00 C ATOM 451 C GLN A 34 -1.726 3.678 -1.888 1.00 0.00 C ATOM 452 O GLN A 34 -2.826 4.188 -2.029 1.00 0.00 O ATOM 453 CB GLN A 34 -0.769 2.908 -4.108 1.00 0.00 C ATOM 454 CG GLN A 34 0.268 4.018 -4.064 1.00 0.00 C ATOM 455 CD GLN A 34 0.839 4.341 -5.427 1.00 0.00 C ATOM 456 OE1 GLN A 34 0.289 5.143 -6.160 1.00 0.00 O ATOM 457 NE2 GLN A 34 1.993 3.797 -5.734 1.00 0.00 N ATOM 0 H GLN A 34 -3.312 1.980 -3.146 1.00 0.00 H new ATOM 0 HA GLN A 34 -0.518 1.968 -2.189 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -0.330 2.039 -4.598 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -1.604 3.235 -4.727 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -0.185 4.916 -3.643 1.00 0.00 H new ATOM 0 HG3 GLN A 34 1.078 3.726 -3.396 1.00 0.00 H new ATOM 0 HE21 GLN A 34 2.427 3.128 -5.098 1.00 0.00 H new ATOM 0 HE22 GLN A 34 2.456 4.043 -6.609 1.00 0.00 H new ATOM 466 N CYS A 35 -0.856 4.095 -0.990 1.00 0.00 N ATOM 467 CA CYS A 35 -1.117 5.252 -0.156 1.00 0.00 C ATOM 468 C CYS A 35 -0.963 6.537 -0.944 1.00 0.00 C ATOM 469 O CYS A 35 0.154 6.910 -1.350 1.00 0.00 O ATOM 470 CB CYS A 35 -0.202 5.280 1.064 1.00 0.00 C ATOM 471 SG CYS A 35 -0.365 3.836 2.137 1.00 0.00 S ATOM 0 H CYS A 35 0.044 3.647 -0.818 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.148 5.172 0.189 1.00 0.00 H new ATOM 0 HB2 CYS A 35 0.832 5.356 0.728 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -0.415 6.177 1.645 1.00 0.00 H new ATOM 476 N LEU A 36 -2.068 7.179 -1.170 1.00 0.00 N ATOM 477 CA LEU A 36 -2.161 8.431 -1.843 1.00 0.00 C ATOM 478 C LEU A 36 -2.991 9.328 -0.962 1.00 0.00 C ATOM 479 O LEU A 36 -4.215 9.096 -0.826 1.00 0.00 O ATOM 480 CB LEU A 36 -2.810 8.283 -3.226 1.00 0.00 C ATOM 481 CG LEU A 36 -2.090 7.369 -4.231 1.00 0.00 C ATOM 482 CD1 LEU A 36 -2.883 7.267 -5.524 1.00 0.00 C ATOM 483 CD2 LEU A 36 -0.689 7.883 -4.517 1.00 0.00 C ATOM 484 OXT LEU A 36 -2.427 10.208 -0.331 1.00 0.00 O ATOM 0 H LEU A 36 -2.976 6.821 -0.872 1.00 0.00 H new ATOM 0 HA LEU A 36 -1.168 8.846 -2.014 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -3.823 7.906 -3.088 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -2.897 9.275 -3.669 1.00 0.00 H new ATOM 0 HG LEU A 36 -2.012 6.376 -3.789 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -2.358 6.616 -6.223 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -3.869 6.853 -5.314 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -2.992 8.259 -5.963 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -0.197 7.222 -5.230 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -0.748 8.888 -4.935 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -0.115 7.909 -3.591 1.00 0.00 H new