USER MOD reduce.3.24.130724 H: found=0, std=0, add=288, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 288 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 9 THR OG1 : rot 66:sc= 0.208! USER MOD Set 1.2: A 23 ASN :FLIP amide:sc= 0.156 F(o=-1,f=0.36) USER MOD Set 2.1: A 22 ASN : amide:sc= -1.27 K(o=-2.4,f=-12!) USER MOD Set 2.2: A 25 THR OG1 : rot 180:sc= -1.17 USER MOD Single : A 1 GLY N :NH3+ 147:sc= 0.02 (180deg=0) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.0475 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot 180:sc= -0.554 USER MOD Single : A 19 TYR OH : rot 180:sc=-0.00963 USER MOD Single : A 20 TYR OH : rot 180:sc= -1.31 USER MOD Single : A 21 TYR OH : rot 0:sc= -2.08! USER MOD Single : A 28 SER OG : rot 103:sc= -0.0127 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 GLN : amide:sc= -0.139 K(o=-0.14,f=-2.5!) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.240 -4.185 -16.506 1.00 0.00 N ATOM 2 CA GLY A 1 -8.383 -3.973 -15.039 1.00 0.00 C ATOM 3 C GLY A 1 -8.388 -5.305 -14.304 1.00 0.00 C ATOM 4 O GLY A 1 -8.874 -6.311 -14.822 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.765 -3.446 -17.016 1.00 0.00 H new ATOM 0 H2 GLY A 1 -7.234 -4.139 -16.767 1.00 0.00 H new ATOM 0 H3 GLY A 1 -8.621 -5.119 -16.761 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.564 -3.353 -14.674 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -9.307 -3.434 -14.832 1.00 0.00 H new ATOM 10 N ALA A 2 -7.842 -5.308 -13.093 1.00 0.00 N ATOM 11 CA ALA A 2 -7.783 -6.518 -12.282 1.00 0.00 C ATOM 12 C ALA A 2 -7.733 -6.163 -10.802 1.00 0.00 C ATOM 13 O ALA A 2 -6.931 -6.712 -10.048 1.00 0.00 O ATOM 14 CB ALA A 2 -6.553 -7.338 -12.662 1.00 0.00 C ATOM 0 H ALA A 2 -7.433 -4.485 -12.651 1.00 0.00 H new ATOM 0 HA ALA A 2 -8.680 -7.109 -12.469 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -6.515 -8.241 -12.052 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -6.611 -7.614 -13.715 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -5.654 -6.746 -12.490 1.00 0.00 H new ATOM 20 N THR A 3 -8.598 -5.242 -10.391 1.00 0.00 N ATOM 21 CA THR A 3 -8.656 -4.813 -8.999 1.00 0.00 C ATOM 22 C THR A 3 -9.769 -5.549 -8.265 1.00 0.00 C ATOM 23 O THR A 3 -10.542 -4.945 -7.523 1.00 0.00 O ATOM 24 CB THR A 3 -8.891 -3.305 -8.925 1.00 0.00 C ATOM 25 OG1 THR A 3 -8.347 -2.671 -10.073 1.00 0.00 O ATOM 26 CG2 THR A 3 -8.270 -2.722 -7.659 1.00 0.00 C ATOM 0 H THR A 3 -9.269 -4.778 -11.003 1.00 0.00 H new ATOM 0 HA THR A 3 -7.705 -5.049 -8.521 1.00 0.00 H new ATOM 0 HB THR A 3 -9.966 -3.125 -8.894 1.00 0.00 H new ATOM 0 HG1 THR A 3 -8.503 -1.705 -10.018 1.00 0.00 H new ATOM 0 HG21 THR A 3 -8.450 -1.647 -7.627 1.00 0.00 H new ATOM 0 HG22 THR A 3 -8.720 -3.191 -6.784 1.00 0.00 H new ATOM 0 HG23 THR A 3 -7.196 -2.911 -7.660 1.00 0.00 H new ATOM 34 N ALA A 4 -9.842 -6.861 -8.475 1.00 0.00 N ATOM 35 CA ALA A 4 -10.863 -7.682 -7.826 1.00 0.00 C ATOM 36 C ALA A 4 -10.291 -8.334 -6.576 1.00 0.00 C ATOM 37 O ALA A 4 -10.399 -9.545 -6.386 1.00 0.00 O ATOM 38 CB ALA A 4 -11.376 -8.752 -8.787 1.00 0.00 C ATOM 0 H ALA A 4 -9.210 -7.377 -9.087 1.00 0.00 H new ATOM 0 HA ALA A 4 -11.697 -7.041 -7.542 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -12.135 -9.355 -8.289 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -11.810 -8.274 -9.665 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -10.549 -9.392 -9.094 1.00 0.00 H new ATOM 44 N VAL A 5 -9.681 -7.515 -5.732 1.00 0.00 N ATOM 45 CA VAL A 5 -9.082 -7.986 -4.491 1.00 0.00 C ATOM 46 C VAL A 5 -7.918 -8.918 -4.788 1.00 0.00 C ATOM 47 O VAL A 5 -8.058 -10.140 -4.755 1.00 0.00 O ATOM 48 CB VAL A 5 -10.127 -8.701 -3.641 1.00 0.00 C ATOM 49 CG1 VAL A 5 -9.551 -9.059 -2.272 1.00 0.00 C ATOM 50 CG2 VAL A 5 -11.372 -7.832 -3.485 1.00 0.00 C ATOM 0 H VAL A 5 -9.587 -6.511 -5.886 1.00 0.00 H new ATOM 0 HA VAL A 5 -8.707 -7.126 -3.935 1.00 0.00 H new ATOM 0 HB VAL A 5 -10.410 -9.624 -4.147 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -10.311 -9.568 -1.679 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -8.690 -9.715 -2.400 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -9.240 -8.149 -1.759 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -12.108 -8.357 -2.876 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -11.102 -6.894 -3.000 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -11.796 -7.624 -4.467 1.00 0.00 H new ATOM 60 N SER A 6 -6.766 -8.323 -5.072 1.00 0.00 N ATOM 61 CA SER A 6 -5.553 -9.079 -5.379 1.00 0.00 C ATOM 62 C SER A 6 -4.435 -8.120 -5.767 1.00 0.00 C ATOM 63 O SER A 6 -4.551 -6.911 -5.581 1.00 0.00 O ATOM 64 CB SER A 6 -5.822 -10.053 -6.548 1.00 0.00 C ATOM 65 OG SER A 6 -6.150 -9.324 -7.721 1.00 0.00 O ATOM 0 H SER A 6 -6.644 -7.311 -5.097 1.00 0.00 H new ATOM 0 HA SER A 6 -5.256 -9.647 -4.497 1.00 0.00 H new ATOM 0 HB2 SER A 6 -4.942 -10.670 -6.728 1.00 0.00 H new ATOM 0 HB3 SER A 6 -6.638 -10.728 -6.289 1.00 0.00 H new ATOM 0 HG SER A 6 -6.317 -9.948 -8.458 1.00 0.00 H new ATOM 71 N GLU A 7 -3.357 -8.665 -6.325 1.00 0.00 N ATOM 72 CA GLU A 7 -2.225 -7.872 -6.759 1.00 0.00 C ATOM 73 C GLU A 7 -1.618 -7.084 -5.603 1.00 0.00 C ATOM 74 O GLU A 7 -0.916 -6.097 -5.818 1.00 0.00 O ATOM 75 CB GLU A 7 -2.670 -6.933 -7.862 1.00 0.00 C ATOM 76 CG GLU A 7 -1.769 -7.062 -9.084 1.00 0.00 C ATOM 77 CD GLU A 7 -1.866 -5.812 -9.949 1.00 0.00 C ATOM 78 OE1 GLU A 7 -2.867 -5.671 -10.682 1.00 0.00 O ATOM 79 OE2 GLU A 7 -0.941 -4.974 -9.891 1.00 0.00 O ATOM 0 H GLU A 7 -3.250 -9.667 -6.486 1.00 0.00 H new ATOM 0 HA GLU A 7 -1.453 -8.543 -7.135 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -3.700 -7.155 -8.140 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -2.652 -5.905 -7.499 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -0.737 -7.214 -8.768 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -2.057 -7.938 -9.665 1.00 0.00 H new ATOM 86 N TRP A 8 -1.891 -7.519 -4.377 1.00 0.00 N ATOM 87 CA TRP A 8 -1.367 -6.846 -3.194 1.00 0.00 C ATOM 88 C TRP A 8 -1.050 -7.849 -2.094 1.00 0.00 C ATOM 89 O TRP A 8 -1.844 -8.748 -1.810 1.00 0.00 O ATOM 90 CB TRP A 8 -2.391 -5.842 -2.692 1.00 0.00 C ATOM 91 CG TRP A 8 -2.408 -4.597 -3.513 1.00 0.00 C ATOM 92 CD1 TRP A 8 -3.264 -4.300 -4.531 1.00 0.00 C ATOM 93 CD2 TRP A 8 -1.509 -3.481 -3.395 1.00 0.00 C ATOM 94 NE1 TRP A 8 -2.953 -3.059 -5.020 1.00 0.00 N ATOM 95 CE2 TRP A 8 -1.887 -2.534 -4.352 1.00 0.00 C ATOM 96 CE3 TRP A 8 -0.429 -3.194 -2.566 1.00 0.00 C ATOM 97 CZ2 TRP A 8 -1.221 -1.328 -4.496 1.00 0.00 C ATOM 98 CZ3 TRP A 8 0.247 -1.994 -2.704 1.00 0.00 C ATOM 99 CH2 TRP A 8 -0.146 -1.064 -3.660 1.00 0.00 C ATOM 0 H TRP A 8 -2.471 -8.334 -4.177 1.00 0.00 H new ATOM 0 HA TRP A 8 -0.445 -6.332 -3.465 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -3.381 -6.298 -2.705 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -2.171 -5.588 -1.655 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -4.057 -4.938 -4.893 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -3.450 -2.592 -5.779 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -0.119 -3.906 -1.816 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -1.531 -0.611 -5.241 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 1.088 -1.778 -2.062 1.00 0.00 H new ATOM 0 HH2 TRP A 8 0.389 -0.130 -3.752 1.00 0.00 H new ATOM 110 N THR A 9 0.110 -7.683 -1.467 1.00 0.00 N ATOM 111 CA THR A 9 0.532 -8.564 -0.385 1.00 0.00 C ATOM 112 C THR A 9 0.625 -7.775 0.912 1.00 0.00 C ATOM 113 O THR A 9 0.412 -6.565 0.920 1.00 0.00 O ATOM 114 CB THR A 9 1.886 -9.181 -0.719 1.00 0.00 C ATOM 115 OG1 THR A 9 2.172 -9.008 -2.099 1.00 0.00 O ATOM 116 CG2 THR A 9 1.907 -10.664 -0.363 1.00 0.00 C ATOM 0 H THR A 9 0.776 -6.944 -1.691 1.00 0.00 H new ATOM 0 HA THR A 9 -0.201 -9.362 -0.264 1.00 0.00 H new ATOM 0 HB THR A 9 2.650 -8.675 -0.129 1.00 0.00 H new ATOM 0 HG1 THR A 9 2.288 -8.054 -2.292 1.00 0.00 H new ATOM 0 HG21 THR A 9 2.882 -11.084 -0.610 1.00 0.00 H new ATOM 0 HG22 THR A 9 1.719 -10.785 0.704 1.00 0.00 H new ATOM 0 HG23 THR A 9 1.134 -11.185 -0.929 1.00 0.00 H new ATOM 124 N GLU A 10 0.939 -8.461 2.004 1.00 0.00 N ATOM 125 CA GLU A 10 1.055 -7.816 3.312 1.00 0.00 C ATOM 126 C GLU A 10 2.425 -8.081 3.919 1.00 0.00 C ATOM 127 O GLU A 10 3.041 -9.116 3.663 1.00 0.00 O ATOM 128 CB GLU A 10 -0.043 -8.318 4.253 1.00 0.00 C ATOM 129 CG GLU A 10 -0.347 -9.799 4.027 1.00 0.00 C ATOM 130 CD GLU A 10 0.906 -10.636 4.247 1.00 0.00 C ATOM 131 OE1 GLU A 10 1.620 -10.389 5.243 1.00 0.00 O ATOM 132 OE2 GLU A 10 1.172 -11.537 3.424 1.00 0.00 O ATOM 0 H GLU A 10 1.119 -9.465 2.013 1.00 0.00 H new ATOM 0 HA GLU A 10 0.937 -6.741 3.176 1.00 0.00 H new ATOM 0 HB2 GLU A 10 0.265 -8.163 5.287 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -0.950 -7.733 4.099 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -1.134 -10.124 4.708 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -0.720 -9.950 3.014 1.00 0.00 H new ATOM 139 N TYR A 11 2.899 -7.136 4.722 1.00 0.00 N ATOM 140 CA TYR A 11 4.201 -7.255 5.366 1.00 0.00 C ATOM 141 C TYR A 11 4.185 -6.565 6.725 1.00 0.00 C ATOM 142 O TYR A 11 3.669 -5.456 6.863 1.00 0.00 O ATOM 143 CB TYR A 11 5.267 -6.635 4.476 1.00 0.00 C ATOM 144 CG TYR A 11 5.728 -7.577 3.396 1.00 0.00 C ATOM 145 CD1 TYR A 11 5.027 -7.662 2.206 1.00 0.00 C ATOM 146 CD2 TYR A 11 6.848 -8.364 3.594 1.00 0.00 C ATOM 147 CE1 TYR A 11 5.446 -8.532 1.215 1.00 0.00 C ATOM 148 CE2 TYR A 11 7.267 -9.234 2.603 1.00 0.00 C ATOM 149 CZ TYR A 11 6.564 -9.314 1.418 1.00 0.00 C ATOM 150 OH TYR A 11 6.980 -10.180 0.433 1.00 0.00 O ATOM 0 H TYR A 11 2.398 -6.275 4.943 1.00 0.00 H new ATOM 0 HA TYR A 11 4.428 -8.310 5.518 1.00 0.00 H new ATOM 0 HB2 TYR A 11 4.873 -5.727 4.019 1.00 0.00 H new ATOM 0 HB3 TYR A 11 6.120 -6.340 5.087 1.00 0.00 H new ATOM 0 HD1 TYR A 11 4.152 -7.049 2.051 1.00 0.00 H new ATOM 0 HD2 TYR A 11 7.396 -8.299 4.523 1.00 0.00 H new ATOM 0 HE1 TYR A 11 4.900 -8.599 0.286 1.00 0.00 H new ATOM 0 HE2 TYR A 11 8.142 -9.849 2.756 1.00 0.00 H new ATOM 0 HH TYR A 11 7.782 -10.656 0.733 1.00 0.00 H new ATOM 160 N LYS A 12 4.752 -7.227 7.728 1.00 0.00 N ATOM 161 CA LYS A 12 4.800 -6.676 9.080 1.00 0.00 C ATOM 162 C LYS A 12 6.191 -6.133 9.385 1.00 0.00 C ATOM 163 O LYS A 12 7.189 -6.839 9.243 1.00 0.00 O ATOM 164 CB LYS A 12 4.431 -7.756 10.094 1.00 0.00 C ATOM 165 CG LYS A 12 3.213 -7.346 10.918 1.00 0.00 C ATOM 166 CD LYS A 12 2.034 -8.282 10.666 1.00 0.00 C ATOM 167 CE LYS A 12 2.070 -9.485 11.603 1.00 0.00 C ATOM 168 NZ LYS A 12 2.338 -10.746 10.854 1.00 0.00 N ATOM 0 H LYS A 12 5.185 -8.146 7.632 1.00 0.00 H new ATOM 0 HA LYS A 12 4.083 -5.858 9.149 1.00 0.00 H new ATOM 0 HB2 LYS A 12 4.224 -8.691 9.574 1.00 0.00 H new ATOM 0 HB3 LYS A 12 5.276 -7.941 10.757 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.468 -7.356 11.978 1.00 0.00 H new ATOM 0 HG3 LYS A 12 2.929 -6.324 10.668 1.00 0.00 H new ATOM 0 HD2 LYS A 12 1.099 -7.738 10.805 1.00 0.00 H new ATOM 0 HD3 LYS A 12 2.053 -8.624 9.631 1.00 0.00 H new ATOM 0 HE2 LYS A 12 2.841 -9.337 12.359 1.00 0.00 H new ATOM 0 HE3 LYS A 12 1.119 -9.567 12.130 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 2.357 -11.547 11.518 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 1.588 -10.897 10.150 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 3.257 -10.675 10.372 1.00 0.00 H new ATOM 182 N THR A 13 6.252 -4.871 9.805 1.00 0.00 N ATOM 183 CA THR A 13 7.522 -4.235 10.133 1.00 0.00 C ATOM 184 C THR A 13 7.850 -4.426 11.606 1.00 0.00 C ATOM 185 O THR A 13 6.960 -4.658 12.424 1.00 0.00 O ATOM 186 CB THR A 13 7.458 -2.744 9.816 1.00 0.00 C ATOM 187 OG1 THR A 13 6.122 -2.279 9.944 1.00 0.00 O ATOM 188 CG2 THR A 13 7.972 -2.468 8.407 1.00 0.00 C ATOM 0 H THR A 13 5.436 -4.271 9.926 1.00 0.00 H new ATOM 0 HA THR A 13 8.304 -4.701 9.533 1.00 0.00 H new ATOM 0 HB THR A 13 8.094 -2.213 10.525 1.00 0.00 H new ATOM 0 HG1 THR A 13 6.088 -1.321 9.741 1.00 0.00 H new ATOM 0 HG21 THR A 13 7.917 -1.399 8.203 1.00 0.00 H new ATOM 0 HG22 THR A 13 9.007 -2.800 8.326 1.00 0.00 H new ATOM 0 HG23 THR A 13 7.360 -3.007 7.684 1.00 0.00 H new ATOM 196 N ALA A 14 9.130 -4.313 11.940 1.00 0.00 N ATOM 197 CA ALA A 14 9.574 -4.461 13.321 1.00 0.00 C ATOM 198 C ALA A 14 8.770 -3.538 14.229 1.00 0.00 C ATOM 199 O ALA A 14 8.601 -3.811 15.417 1.00 0.00 O ATOM 200 CB ALA A 14 11.059 -4.125 13.424 1.00 0.00 C ATOM 0 H ALA A 14 9.878 -4.120 11.274 1.00 0.00 H new ATOM 0 HA ALA A 14 9.417 -5.492 13.637 1.00 0.00 H new ATOM 0 HB1 ALA A 14 11.387 -4.237 14.458 1.00 0.00 H new ATOM 0 HB2 ALA A 14 11.630 -4.801 12.787 1.00 0.00 H new ATOM 0 HB3 ALA A 14 11.223 -3.097 13.101 1.00 0.00 H new ATOM 206 N ASP A 15 8.272 -2.448 13.654 1.00 0.00 N ATOM 207 CA ASP A 15 7.477 -1.479 14.400 1.00 0.00 C ATOM 208 C ASP A 15 6.149 -2.103 14.816 1.00 0.00 C ATOM 209 O ASP A 15 5.674 -1.891 15.931 1.00 0.00 O ATOM 210 CB ASP A 15 7.238 -0.236 13.538 1.00 0.00 C ATOM 211 CG ASP A 15 6.274 0.726 14.225 1.00 0.00 C ATOM 212 OD1 ASP A 15 5.061 0.435 14.253 1.00 0.00 O ATOM 213 OD2 ASP A 15 6.737 1.767 14.739 1.00 0.00 O ATOM 0 H ASP A 15 8.406 -2.213 12.670 1.00 0.00 H new ATOM 0 HA ASP A 15 8.018 -1.185 15.300 1.00 0.00 H new ATOM 0 HB2 ASP A 15 8.186 0.267 13.348 1.00 0.00 H new ATOM 0 HB3 ASP A 15 6.834 -0.532 12.570 1.00 0.00 H new ATOM 218 N GLY A 16 5.556 -2.874 13.911 1.00 0.00 N ATOM 219 CA GLY A 16 4.283 -3.532 14.181 1.00 0.00 C ATOM 220 C GLY A 16 3.188 -2.979 13.278 1.00 0.00 C ATOM 221 O GLY A 16 2.022 -2.915 13.669 1.00 0.00 O ATOM 0 H GLY A 16 5.937 -3.059 12.983 1.00 0.00 H new ATOM 0 HA2 GLY A 16 4.383 -4.606 14.024 1.00 0.00 H new ATOM 0 HA3 GLY A 16 4.007 -3.387 15.226 1.00 0.00 H new ATOM 225 N LYS A 17 3.568 -2.584 12.067 1.00 0.00 N ATOM 226 CA LYS A 17 2.612 -2.040 11.107 1.00 0.00 C ATOM 227 C LYS A 17 2.545 -2.922 9.869 1.00 0.00 C ATOM 228 O LYS A 17 3.510 -3.018 9.111 1.00 0.00 O ATOM 229 CB LYS A 17 3.004 -0.619 10.706 1.00 0.00 C ATOM 230 CG LYS A 17 1.958 0.392 11.168 1.00 0.00 C ATOM 231 CD LYS A 17 0.607 0.127 10.506 1.00 0.00 C ATOM 232 CE LYS A 17 0.166 1.304 9.638 1.00 0.00 C ATOM 233 NZ LYS A 17 -0.398 2.408 10.468 1.00 0.00 N ATOM 0 H LYS A 17 4.529 -2.630 11.727 1.00 0.00 H new ATOM 0 HA LYS A 17 1.631 -2.015 11.581 1.00 0.00 H new ATOM 0 HB2 LYS A 17 3.972 -0.369 11.141 1.00 0.00 H new ATOM 0 HB3 LYS A 17 3.116 -0.561 9.623 1.00 0.00 H new ATOM 0 HG2 LYS A 17 1.852 0.341 12.252 1.00 0.00 H new ATOM 0 HG3 LYS A 17 2.292 1.401 10.928 1.00 0.00 H new ATOM 0 HD2 LYS A 17 0.671 -0.773 9.894 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -0.144 -0.062 11.273 1.00 0.00 H new ATOM 0 HE2 LYS A 17 1.016 1.675 9.065 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -0.581 0.968 8.919 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -0.689 3.193 9.851 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -1.223 2.059 10.996 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 0.324 2.743 11.137 1.00 0.00 H new ATOM 247 N THR A 18 1.398 -3.555 9.662 1.00 0.00 N ATOM 248 CA THR A 18 1.203 -4.421 8.508 1.00 0.00 C ATOM 249 C THR A 18 0.963 -3.578 7.261 1.00 0.00 C ATOM 250 O THR A 18 -0.145 -3.096 7.031 1.00 0.00 O ATOM 251 CB THR A 18 0.015 -5.350 8.746 1.00 0.00 C ATOM 252 OG1 THR A 18 0.021 -5.810 10.088 1.00 0.00 O ATOM 253 CG2 THR A 18 0.054 -6.536 7.786 1.00 0.00 C ATOM 0 H THR A 18 0.589 -3.485 10.279 1.00 0.00 H new ATOM 0 HA THR A 18 2.099 -5.024 8.362 1.00 0.00 H new ATOM 0 HB THR A 18 -0.902 -4.790 8.563 1.00 0.00 H new ATOM 0 HG1 THR A 18 -0.745 -6.404 10.234 1.00 0.00 H new ATOM 0 HG21 THR A 18 -0.802 -7.184 7.974 1.00 0.00 H new ATOM 0 HG22 THR A 18 0.016 -6.174 6.759 1.00 0.00 H new ATOM 0 HG23 THR A 18 0.975 -7.098 7.939 1.00 0.00 H new ATOM 261 N TYR A 19 2.005 -3.413 6.452 1.00 0.00 N ATOM 262 CA TYR A 19 1.895 -2.637 5.222 1.00 0.00 C ATOM 263 C TYR A 19 1.616 -3.570 4.060 1.00 0.00 C ATOM 264 O TYR A 19 1.497 -4.781 4.250 1.00 0.00 O ATOM 265 CB TYR A 19 3.155 -1.802 4.962 1.00 0.00 C ATOM 266 CG TYR A 19 4.441 -2.590 4.956 1.00 0.00 C ATOM 267 CD1 TYR A 19 5.011 -2.996 6.148 1.00 0.00 C ATOM 268 CD2 TYR A 19 5.062 -2.895 3.757 1.00 0.00 C ATOM 269 CE1 TYR A 19 6.197 -3.709 6.144 1.00 0.00 C ATOM 270 CE2 TYR A 19 6.249 -3.610 3.753 1.00 0.00 C ATOM 271 CZ TYR A 19 6.810 -4.015 4.947 1.00 0.00 C ATOM 272 OH TYR A 19 7.988 -4.724 4.942 1.00 0.00 O ATOM 0 H TYR A 19 2.931 -3.804 6.625 1.00 0.00 H new ATOM 0 HA TYR A 19 1.067 -1.936 5.330 1.00 0.00 H new ATOM 0 HB2 TYR A 19 3.049 -1.298 4.001 1.00 0.00 H new ATOM 0 HB3 TYR A 19 3.224 -1.025 5.724 1.00 0.00 H new ATOM 0 HD1 TYR A 19 4.530 -2.756 7.085 1.00 0.00 H new ATOM 0 HD2 TYR A 19 4.621 -2.576 2.824 1.00 0.00 H new ATOM 0 HE1 TYR A 19 6.642 -4.025 7.076 1.00 0.00 H new ATOM 0 HE2 TYR A 19 6.734 -3.850 2.818 1.00 0.00 H new ATOM 0 HH TYR A 19 8.286 -4.856 4.018 1.00 0.00 H new ATOM 282 N TYR A 20 1.482 -3.018 2.862 1.00 0.00 N ATOM 283 CA TYR A 20 1.184 -3.843 1.700 1.00 0.00 C ATOM 284 C TYR A 20 2.247 -3.693 0.620 1.00 0.00 C ATOM 285 O TYR A 20 2.991 -2.711 0.595 1.00 0.00 O ATOM 286 CB TYR A 20 -0.192 -3.477 1.158 1.00 0.00 C ATOM 287 CG TYR A 20 -1.218 -3.391 2.255 1.00 0.00 C ATOM 288 CD1 TYR A 20 -1.731 -4.549 2.808 1.00 0.00 C ATOM 289 CD2 TYR A 20 -1.632 -2.156 2.723 1.00 0.00 C ATOM 290 CE1 TYR A 20 -2.664 -4.473 3.829 1.00 0.00 C ATOM 291 CE2 TYR A 20 -2.561 -2.082 3.745 1.00 0.00 C ATOM 292 CZ TYR A 20 -3.074 -3.240 4.293 1.00 0.00 C ATOM 293 OH TYR A 20 -3.996 -3.166 5.311 1.00 0.00 O ATOM 0 H TYR A 20 1.573 -2.020 2.671 1.00 0.00 H new ATOM 0 HA TYR A 20 1.184 -4.889 2.008 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -0.135 -2.521 0.637 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -0.504 -4.221 0.425 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -1.405 -5.512 2.444 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -1.230 -1.251 2.291 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -3.069 -5.376 4.261 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -2.884 -1.120 4.114 1.00 0.00 H new ATOM 0 HH TYR A 20 -4.177 -2.226 5.521 1.00 0.00 H new ATOM 303 N TYR A 21 2.313 -4.683 -0.271 1.00 0.00 N ATOM 304 CA TYR A 21 3.290 -4.674 -1.354 1.00 0.00 C ATOM 305 C TYR A 21 2.656 -5.178 -2.643 1.00 0.00 C ATOM 306 O TYR A 21 2.291 -6.348 -2.751 1.00 0.00 O ATOM 307 CB TYR A 21 4.496 -5.554 -0.974 1.00 0.00 C ATOM 308 CG TYR A 21 5.358 -5.975 -2.153 1.00 0.00 C ATOM 309 CD1 TYR A 21 4.977 -7.050 -2.944 1.00 0.00 C ATOM 310 CD2 TYR A 21 6.527 -5.291 -2.440 1.00 0.00 C ATOM 311 CE1 TYR A 21 5.762 -7.434 -4.016 1.00 0.00 C ATOM 312 CE2 TYR A 21 7.310 -5.679 -3.515 1.00 0.00 C ATOM 313 CZ TYR A 21 6.925 -6.747 -4.297 1.00 0.00 C ATOM 314 OH TYR A 21 7.706 -7.130 -5.364 1.00 0.00 O ATOM 0 H TYR A 21 1.701 -5.499 -0.262 1.00 0.00 H new ATOM 0 HA TYR A 21 3.632 -3.651 -1.514 1.00 0.00 H new ATOM 0 HB2 TYR A 21 5.116 -5.012 -0.260 1.00 0.00 H new ATOM 0 HB3 TYR A 21 4.133 -6.448 -0.466 1.00 0.00 H new ATOM 0 HD1 TYR A 21 4.067 -7.587 -2.722 1.00 0.00 H new ATOM 0 HD2 TYR A 21 6.828 -4.455 -1.826 1.00 0.00 H new ATOM 0 HE1 TYR A 21 5.465 -8.270 -4.632 1.00 0.00 H new ATOM 0 HE2 TYR A 21 8.221 -5.145 -3.740 1.00 0.00 H new ATOM 0 HH TYR A 21 7.295 -7.899 -5.811 1.00 0.00 H new ATOM 324 N ASN A 22 2.560 -4.299 -3.631 1.00 0.00 N ATOM 325 CA ASN A 22 2.014 -4.682 -4.922 1.00 0.00 C ATOM 326 C ASN A 22 3.062 -5.516 -5.636 1.00 0.00 C ATOM 327 O ASN A 22 4.190 -5.069 -5.807 1.00 0.00 O ATOM 328 CB ASN A 22 1.668 -3.443 -5.743 1.00 0.00 C ATOM 329 CG ASN A 22 1.056 -3.847 -7.076 1.00 0.00 C ATOM 330 OD1 ASN A 22 1.602 -4.686 -7.794 1.00 0.00 O ATOM 331 ND2 ASN A 22 -0.083 -3.251 -7.411 1.00 0.00 N ATOM 0 H ASN A 22 2.851 -3.324 -3.563 1.00 0.00 H new ATOM 0 HA ASN A 22 1.097 -5.257 -4.791 1.00 0.00 H new ATOM 0 HB2 ASN A 22 0.969 -2.815 -5.190 1.00 0.00 H new ATOM 0 HB3 ASN A 22 2.566 -2.848 -5.913 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -0.540 -3.483 -8.293 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -0.501 -2.562 -6.786 1.00 0.00 H new ATOM 338 N ASN A 23 2.706 -6.736 -6.015 1.00 0.00 N ATOM 339 CA ASN A 23 3.649 -7.634 -6.677 1.00 0.00 C ATOM 340 C ASN A 23 3.815 -7.262 -8.137 1.00 0.00 C ATOM 341 O ASN A 23 4.910 -6.912 -8.581 1.00 0.00 O ATOM 342 CB ASN A 23 3.187 -9.088 -6.588 1.00 0.00 C ATOM 343 CG ASN A 23 2.411 -9.346 -5.306 1.00 0.00 C ATOM 344 OD1 ASN A 23 1.104 -9.146 -5.371 1.00 0.00 O flip ATOM 345 ND2 ASN A 23 2.983 -9.718 -4.282 1.00 0.00 N flip ATOM 0 H ASN A 23 1.774 -7.128 -5.877 1.00 0.00 H new ATOM 0 HA ASN A 23 4.604 -7.530 -6.162 1.00 0.00 H new ATOM 0 HB2 ASN A 23 2.561 -9.326 -7.448 1.00 0.00 H new ATOM 0 HB3 ASN A 23 4.052 -9.750 -6.631 1.00 0.00 H new ATOM 0 HD21 ASN A 23 3.993 -9.858 -4.284 1.00 0.00 H new ATOM 0 HD22 ASN A 23 2.447 -9.887 -3.431 1.00 0.00 H new ATOM 352 N ARG A 24 2.723 -7.354 -8.886 1.00 0.00 N ATOM 353 CA ARG A 24 2.735 -7.047 -10.313 1.00 0.00 C ATOM 354 C ARG A 24 3.562 -5.798 -10.605 1.00 0.00 C ATOM 355 O ARG A 24 4.140 -5.662 -11.684 1.00 0.00 O ATOM 356 CB ARG A 24 1.308 -6.842 -10.814 1.00 0.00 C ATOM 357 CG ARG A 24 0.809 -8.061 -11.586 1.00 0.00 C ATOM 358 CD ARG A 24 0.409 -9.194 -10.643 1.00 0.00 C ATOM 359 NE ARG A 24 1.083 -10.429 -11.025 1.00 0.00 N ATOM 360 CZ ARG A 24 0.538 -11.284 -11.883 1.00 0.00 C ATOM 361 NH1 ARG A 24 -0.151 -12.326 -11.437 1.00 0.00 N ATOM 362 NH2 ARG A 24 0.682 -11.100 -13.189 1.00 0.00 N ATOM 0 H ARG A 24 1.812 -7.640 -8.527 1.00 0.00 H new ATOM 0 HA ARG A 24 3.191 -7.890 -10.833 1.00 0.00 H new ATOM 0 HB2 ARG A 24 0.648 -6.650 -9.968 1.00 0.00 H new ATOM 0 HB3 ARG A 24 1.269 -5.962 -11.456 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -0.046 -7.779 -12.201 1.00 0.00 H new ATOM 0 HG3 ARG A 24 1.589 -8.408 -12.264 1.00 0.00 H new ATOM 0 HD2 ARG A 24 0.668 -8.932 -9.617 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -0.671 -9.337 -10.672 1.00 0.00 H new ATOM 0 HE ARG A 24 1.996 -10.642 -10.623 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -0.263 -12.472 -10.434 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -0.569 -12.982 -12.097 1.00 0.00 H new ATOM 0 HH21 ARG A 24 1.212 -10.301 -13.536 1.00 0.00 H new ATOM 0 HH22 ARG A 24 0.263 -11.758 -13.846 1.00 0.00 H new ATOM 376 N THR A 25 3.602 -4.882 -9.643 1.00 0.00 N ATOM 377 CA THR A 25 4.341 -3.637 -9.799 1.00 0.00 C ATOM 378 C THR A 25 5.534 -3.575 -8.853 1.00 0.00 C ATOM 379 O THR A 25 6.465 -2.802 -9.070 1.00 0.00 O ATOM 380 CB THR A 25 3.408 -2.466 -9.524 1.00 0.00 C ATOM 381 OG1 THR A 25 3.205 -2.327 -8.126 1.00 0.00 O ATOM 382 CG2 THR A 25 2.066 -2.659 -10.231 1.00 0.00 C ATOM 0 H THR A 25 3.129 -4.980 -8.745 1.00 0.00 H new ATOM 0 HA THR A 25 4.720 -3.586 -10.820 1.00 0.00 H new ATOM 0 HB THR A 25 3.872 -1.559 -9.913 1.00 0.00 H new ATOM 0 HG1 THR A 25 2.605 -1.571 -7.956 1.00 0.00 H new ATOM 0 HG21 THR A 25 1.417 -1.809 -10.019 1.00 0.00 H new ATOM 0 HG22 THR A 25 2.228 -2.732 -11.306 1.00 0.00 H new ATOM 0 HG23 THR A 25 1.594 -3.574 -9.873 1.00 0.00 H new ATOM 390 N LEU A 26 5.495 -4.381 -7.801 1.00 0.00 N ATOM 391 CA LEU A 26 6.569 -4.407 -6.814 1.00 0.00 C ATOM 392 C LEU A 26 6.645 -3.067 -6.101 1.00 0.00 C ATOM 393 O LEU A 26 7.724 -2.502 -5.918 1.00 0.00 O ATOM 394 CB LEU A 26 7.894 -4.733 -7.496 1.00 0.00 C ATOM 395 CG LEU A 26 7.836 -6.117 -8.128 1.00 0.00 C ATOM 396 CD1 LEU A 26 7.555 -6.012 -9.620 1.00 0.00 C ATOM 397 CD2 LEU A 26 9.132 -6.883 -7.874 1.00 0.00 C ATOM 0 H LEU A 26 4.730 -5.027 -7.608 1.00 0.00 H new ATOM 0 HA LEU A 26 6.363 -5.181 -6.075 1.00 0.00 H new ATOM 0 HB2 LEU A 26 8.111 -3.986 -8.259 1.00 0.00 H new ATOM 0 HB3 LEU A 26 8.705 -4.691 -6.769 1.00 0.00 H new ATOM 0 HG LEU A 26 7.020 -6.671 -7.664 1.00 0.00 H new ATOM 0 HD11 LEU A 26 7.517 -7.011 -10.054 1.00 0.00 H new ATOM 0 HD12 LEU A 26 6.599 -5.512 -9.776 1.00 0.00 H new ATOM 0 HD13 LEU A 26 8.347 -5.437 -10.100 1.00 0.00 H new ATOM 0 HD21 LEU A 26 9.068 -7.869 -8.334 1.00 0.00 H new ATOM 0 HD22 LEU A 26 9.969 -6.335 -8.305 1.00 0.00 H new ATOM 0 HD23 LEU A 26 9.285 -6.993 -6.800 1.00 0.00 H new ATOM 409 N GLU A 27 5.480 -2.561 -5.709 1.00 0.00 N ATOM 410 CA GLU A 27 5.384 -1.278 -5.017 1.00 0.00 C ATOM 411 C GLU A 27 4.785 -1.459 -3.623 1.00 0.00 C ATOM 412 O GLU A 27 3.710 -2.039 -3.469 1.00 0.00 O ATOM 413 CB GLU A 27 4.522 -0.316 -5.842 1.00 0.00 C ATOM 414 CG GLU A 27 4.207 0.970 -5.078 1.00 0.00 C ATOM 415 CD GLU A 27 3.266 1.850 -5.893 1.00 0.00 C ATOM 416 OE1 GLU A 27 3.684 2.338 -6.964 1.00 0.00 O ATOM 417 OE2 GLU A 27 2.112 2.049 -5.458 1.00 0.00 O ATOM 0 H GLU A 27 4.583 -3.023 -5.860 1.00 0.00 H new ATOM 0 HA GLU A 27 6.385 -0.862 -4.905 1.00 0.00 H new ATOM 0 HB2 GLU A 27 5.040 -0.069 -6.769 1.00 0.00 H new ATOM 0 HB3 GLU A 27 3.591 -0.810 -6.119 1.00 0.00 H new ATOM 0 HG2 GLU A 27 3.751 0.729 -4.118 1.00 0.00 H new ATOM 0 HG3 GLU A 27 5.129 1.511 -4.866 1.00 0.00 H new ATOM 424 N SER A 28 5.483 -0.943 -2.613 1.00 0.00 N ATOM 425 CA SER A 28 5.019 -1.032 -1.231 1.00 0.00 C ATOM 426 C SER A 28 4.303 0.256 -0.851 1.00 0.00 C ATOM 427 O SER A 28 4.550 1.310 -1.436 1.00 0.00 O ATOM 428 CB SER A 28 6.213 -1.258 -0.292 1.00 0.00 C ATOM 429 OG SER A 28 5.939 -0.738 1.000 1.00 0.00 O ATOM 0 H SER A 28 6.373 -0.458 -2.727 1.00 0.00 H new ATOM 0 HA SER A 28 4.330 -1.871 -1.137 1.00 0.00 H new ATOM 0 HB2 SER A 28 6.431 -2.324 -0.222 1.00 0.00 H new ATOM 0 HB3 SER A 28 7.101 -0.777 -0.702 1.00 0.00 H new ATOM 0 HG SER A 28 5.720 -1.474 1.609 1.00 0.00 H new ATOM 435 N THR A 29 3.415 0.169 0.134 1.00 0.00 N ATOM 436 CA THR A 29 2.669 1.336 0.588 1.00 0.00 C ATOM 437 C THR A 29 2.090 1.101 1.975 1.00 0.00 C ATOM 438 O THR A 29 1.803 -0.035 2.361 1.00 0.00 O ATOM 439 CB THR A 29 1.547 1.654 -0.397 1.00 0.00 C ATOM 440 OG1 THR A 29 0.931 2.885 -0.050 1.00 0.00 O ATOM 441 CG2 THR A 29 0.508 0.536 -0.418 1.00 0.00 C ATOM 0 H THR A 29 3.195 -0.694 0.631 1.00 0.00 H new ATOM 0 HA THR A 29 3.354 2.183 0.639 1.00 0.00 H new ATOM 0 HB THR A 29 1.979 1.738 -1.394 1.00 0.00 H new ATOM 0 HG1 THR A 29 0.213 3.083 -0.688 1.00 0.00 H new ATOM 0 HG21 THR A 29 -0.281 0.786 -1.127 1.00 0.00 H new ATOM 0 HG22 THR A 29 0.984 -0.397 -0.719 1.00 0.00 H new ATOM 0 HG23 THR A 29 0.078 0.420 0.577 1.00 0.00 H new ATOM 449 N TRP A 30 1.923 2.189 2.719 1.00 0.00 N ATOM 450 CA TRP A 30 1.382 2.133 4.067 1.00 0.00 C ATOM 451 C TRP A 30 -0.138 2.199 4.023 1.00 0.00 C ATOM 452 O TRP A 30 -0.823 1.609 4.860 1.00 0.00 O ATOM 453 CB TRP A 30 1.929 3.301 4.871 1.00 0.00 C ATOM 454 CG TRP A 30 3.400 3.174 5.128 1.00 0.00 C ATOM 455 CD1 TRP A 30 4.400 3.959 4.620 1.00 0.00 C ATOM 456 CD2 TRP A 30 4.041 2.188 5.958 1.00 0.00 C ATOM 457 NE1 TRP A 30 5.598 3.508 5.098 1.00 0.00 N ATOM 458 CE2 TRP A 30 5.418 2.434 5.915 1.00 0.00 C ATOM 459 CE3 TRP A 30 3.581 1.125 6.734 1.00 0.00 C ATOM 460 CZ2 TRP A 30 6.326 1.656 6.614 1.00 0.00 C ATOM 461 CZ3 TRP A 30 4.484 0.342 7.435 1.00 0.00 C ATOM 462 CH2 TRP A 30 5.844 0.604 7.376 1.00 0.00 C ATOM 0 H TRP A 30 2.159 3.130 2.404 1.00 0.00 H new ATOM 0 HA TRP A 30 1.676 1.195 4.538 1.00 0.00 H new ATOM 0 HB2 TRP A 30 1.735 4.230 4.336 1.00 0.00 H new ATOM 0 HB3 TRP A 30 1.400 3.364 5.822 1.00 0.00 H new ATOM 0 HD1 TRP A 30 4.264 4.797 3.952 1.00 0.00 H new ATOM 0 HE1 TRP A 30 6.504 3.920 4.873 1.00 0.00 H new ATOM 0 HE3 TRP A 30 2.524 0.912 6.789 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 7.385 1.864 6.566 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 4.124 -0.482 8.034 1.00 0.00 H new ATOM 0 HH2 TRP A 30 6.534 -0.017 7.929 1.00 0.00 H new ATOM 473 N GLU A 31 -0.656 2.924 3.038 1.00 0.00 N ATOM 474 CA GLU A 31 -2.097 3.080 2.873 1.00 0.00 C ATOM 475 C GLU A 31 -2.688 1.863 2.174 1.00 0.00 C ATOM 476 O GLU A 31 -2.175 1.409 1.151 1.00 0.00 O ATOM 477 CB GLU A 31 -2.392 4.338 2.059 1.00 0.00 C ATOM 478 CG GLU A 31 -2.501 5.566 2.960 1.00 0.00 C ATOM 479 CD GLU A 31 -3.702 5.436 3.888 1.00 0.00 C ATOM 480 OE1 GLU A 31 -4.472 4.465 3.737 1.00 0.00 O ATOM 481 OE2 GLU A 31 -3.873 6.308 4.766 1.00 0.00 O ATOM 0 H GLU A 31 -0.098 3.415 2.339 1.00 0.00 H new ATOM 0 HA GLU A 31 -2.553 3.172 3.859 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -1.602 4.492 1.324 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -3.322 4.206 1.505 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -1.589 5.677 3.547 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -2.599 6.465 2.351 1.00 0.00 H new ATOM 488 N LYS A 32 -3.774 1.344 2.733 1.00 0.00 N ATOM 489 CA LYS A 32 -4.449 0.180 2.169 1.00 0.00 C ATOM 490 C LYS A 32 -5.297 0.597 0.971 1.00 0.00 C ATOM 491 O LYS A 32 -6.028 1.585 1.039 1.00 0.00 O ATOM 492 CB LYS A 32 -5.339 -0.462 3.233 1.00 0.00 C ATOM 493 CG LYS A 32 -5.916 -1.793 2.755 1.00 0.00 C ATOM 494 CD LYS A 32 -7.280 -2.069 3.385 1.00 0.00 C ATOM 495 CE LYS A 32 -7.138 -2.757 4.740 1.00 0.00 C ATOM 496 NZ LYS A 32 -7.434 -1.816 5.859 1.00 0.00 N ATOM 0 H LYS A 32 -4.208 1.712 3.580 1.00 0.00 H new ATOM 0 HA LYS A 32 -3.701 -0.541 1.839 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -4.761 -0.621 4.144 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -6.152 0.218 3.486 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -6.011 -1.781 1.669 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -5.228 -2.600 3.006 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -7.823 -1.132 3.506 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -7.871 -2.696 2.717 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -7.815 -3.610 4.790 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -6.126 -3.147 4.848 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -7.329 -2.312 6.767 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -6.771 -1.015 5.824 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -8.408 -1.463 5.768 1.00 0.00 H new ATOM 510 N PRO A 33 -5.225 -0.155 -0.141 1.00 0.00 N ATOM 511 CA PRO A 33 -6.006 0.147 -1.340 1.00 0.00 C ATOM 512 C PRO A 33 -7.445 -0.325 -1.180 1.00 0.00 C ATOM 513 O PRO A 33 -7.717 -1.249 -0.412 1.00 0.00 O ATOM 514 CB PRO A 33 -5.279 -0.594 -2.455 1.00 0.00 C ATOM 515 CG PRO A 33 -4.526 -1.704 -1.789 1.00 0.00 C ATOM 516 CD PRO A 33 -4.391 -1.354 -0.320 1.00 0.00 C ATOM 0 HA PRO A 33 -6.077 1.215 -1.546 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -5.984 -0.986 -3.188 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -4.601 0.072 -2.989 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -5.054 -2.650 -1.910 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -3.543 -1.827 -2.245 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -4.733 -2.172 0.314 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -3.352 -1.157 -0.054 1.00 0.00 H new ATOM 524 N GLN A 34 -8.371 0.320 -1.881 1.00 0.00 N ATOM 525 CA GLN A 34 -9.790 -0.032 -1.784 1.00 0.00 C ATOM 526 C GLN A 34 -10.064 -1.402 -2.401 1.00 0.00 C ATOM 527 O GLN A 34 -10.862 -1.517 -3.331 1.00 0.00 O ATOM 528 CB GLN A 34 -10.643 1.027 -2.494 1.00 0.00 C ATOM 529 CG GLN A 34 -10.813 2.309 -1.665 1.00 0.00 C ATOM 530 CD GLN A 34 -11.158 3.476 -2.582 1.00 0.00 C ATOM 531 OE1 GLN A 34 -10.958 3.405 -3.795 1.00 0.00 O ATOM 532 NE2 GLN A 34 -11.676 4.552 -2.001 1.00 0.00 N ATOM 0 H GLN A 34 -8.169 1.088 -2.522 1.00 0.00 H new ATOM 0 HA GLN A 34 -10.054 -0.070 -0.727 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -10.183 1.276 -3.450 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -11.625 0.609 -2.713 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -11.601 2.172 -0.924 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -9.895 2.524 -1.118 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -11.824 4.565 -0.992 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -11.926 5.365 -2.564 1.00 0.00 H new ATOM 541 N GLU A 35 -9.412 -2.439 -1.876 1.00 0.00 N ATOM 542 CA GLU A 35 -9.599 -3.795 -2.378 1.00 0.00 C ATOM 543 C GLU A 35 -8.790 -4.806 -1.563 1.00 0.00 C ATOM 544 O GLU A 35 -8.325 -5.813 -2.098 1.00 0.00 O ATOM 545 CB GLU A 35 -9.207 -3.834 -3.851 1.00 0.00 C ATOM 546 CG GLU A 35 -7.689 -3.924 -4.052 1.00 0.00 C ATOM 547 CD GLU A 35 -7.204 -2.774 -4.925 1.00 0.00 C ATOM 548 OE1 GLU A 35 -7.839 -1.700 -4.902 1.00 0.00 O ATOM 549 OE2 GLU A 35 -6.189 -2.951 -5.633 1.00 0.00 O ATOM 0 H GLU A 35 -8.750 -2.363 -1.103 1.00 0.00 H new ATOM 0 HA GLU A 35 -10.648 -4.075 -2.276 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -9.685 -4.689 -4.328 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -9.584 -2.940 -4.348 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -7.185 -3.894 -3.086 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -7.432 -4.876 -4.517 1.00 0.00 H new ATOM 556 N LEU A 36 -8.619 -4.531 -0.277 1.00 0.00 N ATOM 557 CA LEU A 36 -7.858 -5.414 0.597 1.00 0.00 C ATOM 558 C LEU A 36 -8.329 -5.276 2.039 1.00 0.00 C ATOM 559 O LEU A 36 -7.556 -4.901 2.921 1.00 0.00 O ATOM 560 CB LEU A 36 -6.373 -5.081 0.499 1.00 0.00 C ATOM 561 CG LEU A 36 -5.514 -6.189 1.098 1.00 0.00 C ATOM 562 CD1 LEU A 36 -5.697 -7.490 0.321 1.00 0.00 C ATOM 563 CD2 LEU A 36 -4.048 -5.775 1.105 1.00 0.00 C ATOM 0 H LEU A 36 -8.997 -3.703 0.184 1.00 0.00 H new ATOM 0 HA LEU A 36 -8.018 -6.444 0.279 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -6.100 -4.932 -0.546 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -6.174 -4.143 1.018 1.00 0.00 H new ATOM 0 HG LEU A 36 -5.834 -6.357 2.126 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -5.076 -8.269 0.764 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -6.743 -7.794 0.361 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -5.403 -7.338 -0.718 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -3.446 -6.575 1.535 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -3.719 -5.583 0.084 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -3.928 -4.870 1.701 1.00 0.00 H new ATOM 575 N LYS A 37 -9.601 -5.582 2.273 1.00 0.00 N ATOM 576 CA LYS A 37 -10.177 -5.491 3.610 1.00 0.00 C ATOM 577 C LYS A 37 -10.553 -6.878 4.120 1.00 0.00 C ATOM 578 O LYS A 37 -10.012 -7.295 5.164 1.00 0.00 O ATOM 579 CB LYS A 37 -11.411 -4.595 3.589 1.00 0.00 C ATOM 580 CG LYS A 37 -11.097 -3.236 2.971 1.00 0.00 C ATOM 581 CD LYS A 37 -11.251 -2.116 3.998 1.00 0.00 C ATOM 582 CE LYS A 37 -11.885 -0.873 3.377 1.00 0.00 C ATOM 583 NZ LYS A 37 -12.148 0.172 4.406 1.00 0.00 N ATOM 584 OXT LYS A 37 -11.390 -7.543 3.473 1.00 0.00 O ATOM 0 H LYS A 37 -10.253 -5.895 1.554 1.00 0.00 H new ATOM 0 HA LYS A 37 -9.434 -5.059 4.280 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -12.206 -5.080 3.022 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -11.782 -4.458 4.605 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -10.080 -3.237 2.580 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -11.763 -3.054 2.127 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -11.866 -2.464 4.828 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -10.274 -1.861 4.410 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -11.225 -0.471 2.608 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -12.819 -1.145 2.885 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -12.579 1.004 3.954 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -12.797 -0.205 5.126 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -11.253 0.448 4.857 1.00 0.00 H new TER 598 LYS A 37