USER MOD reduce.3.24.130724 H: found=0, std=0, add=472, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 471 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 55 HIS : no HD1:sc= -0.0963 K(o=-0.18,f=-0.95) USER MOD Set 1.2: A 59 MET CE :methyl -163:sc= -0.0822 (180deg=-0.499) USER MOD Set 2.1: A 33 SER OG : rot 32:sc= 0.688 USER MOD Set 2.2: A 37 ASN :FLIP amide:sc= 0.621 F(o=0.42,f=1.3) USER MOD Single : A 1 TRP N :NH3+ 158:sc= 0.319 (180deg=0.119) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 MET CE :methyl -147:sc= -0.126 (180deg=-0.685) USER MOD Single : A 8 THR OG1 : rot 65:sc= 1.03 USER MOD Single : A 10 LYS NZ :NH3+ -119:sc= -0.0615 (180deg=-0.111) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 19 ASN : amide:sc=-0.00141 K(o=-0.0014,f=-2.7!) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 26 MET CE :methyl -142:sc= -0.11 (180deg=-0.827) USER MOD Single : A 29 SER OG : rot -46:sc= 0.233 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 THR OG1 : rot 180:sc= -0.141 USER MOD Single : A 34 GLN : amide:sc= -0.58 K(o=-0.58,f=-5.6!) USER MOD Single : A 35 CYS SG : rot -17:sc= -0.617 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 TYR OH : rot -140:sc= 0.634 USER MOD Single : A 53 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 54 GLN : amide:sc= -0.196 K(o=-0.2,f=-0.87) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.0108) USER MOD Single : A 61 LYS NZ :NH3+ -146:sc= 0.538 (180deg=-0.228) USER MOD Single : A 64 ASN : amide:sc= 0.00955 K(o=0.0095,f=-0.93) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 1.055 2.189 -1.318 1.00 0.00 N ATOM 2 CA TRP A 1 2.179 1.640 -2.101 1.00 0.00 C ATOM 3 C TRP A 1 1.973 0.143 -2.374 1.00 0.00 C ATOM 4 O TRP A 1 2.080 -0.684 -1.462 1.00 0.00 O ATOM 5 CB TRP A 1 3.528 1.892 -1.380 1.00 0.00 C ATOM 6 CG TRP A 1 3.949 3.347 -1.361 1.00 0.00 C ATOM 7 CD1 TRP A 1 3.444 4.347 -0.575 1.00 0.00 C ATOM 8 CD2 TRP A 1 4.969 3.949 -2.167 1.00 0.00 C ATOM 9 NE1 TRP A 1 4.078 5.528 -0.855 1.00 0.00 N ATOM 10 CE2 TRP A 1 5.021 5.309 -1.822 1.00 0.00 C ATOM 11 CE3 TRP A 1 5.842 3.466 -3.149 1.00 0.00 C ATOM 12 CZ2 TRP A 1 5.907 6.198 -2.421 1.00 0.00 C ATOM 13 CZ3 TRP A 1 6.725 4.346 -3.738 1.00 0.00 C ATOM 14 CH2 TRP A 1 6.751 5.702 -3.371 1.00 0.00 C ATOM 0 H1 TRP A 1 1.361 3.056 -0.833 1.00 0.00 H new ATOM 0 H2 TRP A 1 0.263 2.410 -1.955 1.00 0.00 H new ATOM 0 H3 TRP A 1 0.748 1.488 -0.614 1.00 0.00 H new ATOM 0 HA TRP A 1 2.209 2.156 -3.060 1.00 0.00 H new ATOM 0 HB2 TRP A 1 3.454 1.532 -0.354 1.00 0.00 H new ATOM 0 HB3 TRP A 1 4.306 1.305 -1.869 1.00 0.00 H new ATOM 0 HD1 TRP A 1 2.661 4.223 0.158 1.00 0.00 H new ATOM 0 HE1 TRP A 1 3.879 6.426 -0.414 1.00 0.00 H new ATOM 0 HE3 TRP A 1 5.824 2.426 -3.439 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 5.926 7.242 -2.144 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 7.408 3.987 -4.494 1.00 0.00 H new ATOM 0 HH2 TRP A 1 7.454 6.366 -3.851 1.00 0.00 H new ATOM 25 N THR A 2 1.643 -0.176 -3.638 1.00 0.00 N ATOM 26 CA THR A 2 1.588 -1.559 -4.156 1.00 0.00 C ATOM 27 C THR A 2 3.030 -2.085 -4.377 1.00 0.00 C ATOM 28 O THR A 2 3.934 -1.287 -4.620 1.00 0.00 O ATOM 29 CB THR A 2 0.772 -1.583 -5.499 1.00 0.00 C ATOM 30 OG1 THR A 2 -0.560 -1.097 -5.257 1.00 0.00 O ATOM 31 CG2 THR A 2 0.693 -2.982 -6.151 1.00 0.00 C ATOM 0 H THR A 2 1.404 0.526 -4.338 1.00 0.00 H new ATOM 0 HA THR A 2 1.089 -2.207 -3.435 1.00 0.00 H new ATOM 0 HB THR A 2 1.305 -0.940 -6.199 1.00 0.00 H new ATOM 0 HG1 THR A 2 -1.070 -1.110 -6.094 1.00 0.00 H new ATOM 0 HG21 THR A 2 0.115 -2.922 -7.073 1.00 0.00 H new ATOM 0 HG22 THR A 2 1.699 -3.336 -6.376 1.00 0.00 H new ATOM 0 HG23 THR A 2 0.209 -3.677 -5.464 1.00 0.00 H new ATOM 39 N GLU A 3 3.231 -3.422 -4.299 1.00 0.00 N ATOM 40 CA GLU A 3 4.556 -4.070 -4.483 1.00 0.00 C ATOM 41 C GLU A 3 5.222 -3.700 -5.837 1.00 0.00 C ATOM 42 O GLU A 3 6.446 -3.802 -5.974 1.00 0.00 O ATOM 43 CB GLU A 3 4.411 -5.610 -4.398 1.00 0.00 C ATOM 44 CG GLU A 3 3.864 -6.146 -3.062 1.00 0.00 C ATOM 45 CD GLU A 3 3.536 -7.650 -3.124 1.00 0.00 C ATOM 46 OE1 GLU A 3 4.465 -8.478 -2.987 1.00 0.00 O ATOM 47 OE2 GLU A 3 2.350 -8.004 -3.337 1.00 0.00 O ATOM 0 H GLU A 3 2.479 -4.084 -4.107 1.00 0.00 H new ATOM 0 HA GLU A 3 5.198 -3.701 -3.683 1.00 0.00 H new ATOM 0 HB2 GLU A 3 3.752 -5.941 -5.201 1.00 0.00 H new ATOM 0 HB3 GLU A 3 5.387 -6.061 -4.580 1.00 0.00 H new ATOM 0 HG2 GLU A 3 4.597 -5.969 -2.275 1.00 0.00 H new ATOM 0 HG3 GLU A 3 2.965 -5.592 -2.792 1.00 0.00 H new ATOM 54 N GLU A 4 4.404 -3.307 -6.831 1.00 0.00 N ATOM 55 CA GLU A 4 4.887 -2.918 -8.168 1.00 0.00 C ATOM 56 C GLU A 4 5.571 -1.529 -8.133 1.00 0.00 C ATOM 57 O GLU A 4 6.728 -1.406 -8.548 1.00 0.00 O ATOM 58 CB GLU A 4 3.723 -2.954 -9.190 1.00 0.00 C ATOM 59 CG GLU A 4 3.093 -4.353 -9.377 1.00 0.00 C ATOM 60 CD GLU A 4 2.075 -4.403 -10.530 1.00 0.00 C ATOM 61 OE1 GLU A 4 2.484 -4.619 -11.690 1.00 0.00 O ATOM 62 OE2 GLU A 4 0.865 -4.218 -10.279 1.00 0.00 O ATOM 0 H GLU A 4 3.391 -3.250 -6.730 1.00 0.00 H new ATOM 0 HA GLU A 4 5.640 -3.638 -8.487 1.00 0.00 H new ATOM 0 HB2 GLU A 4 2.948 -2.258 -8.867 1.00 0.00 H new ATOM 0 HB3 GLU A 4 4.088 -2.600 -10.154 1.00 0.00 H new ATOM 0 HG2 GLU A 4 3.883 -5.079 -9.565 1.00 0.00 H new ATOM 0 HG3 GLU A 4 2.601 -4.651 -8.451 1.00 0.00 H new ATOM 69 N GLU A 5 4.862 -0.496 -7.623 1.00 0.00 N ATOM 70 CA GLU A 5 5.417 0.882 -7.509 1.00 0.00 C ATOM 71 C GLU A 5 6.537 0.929 -6.448 1.00 0.00 C ATOM 72 O GLU A 5 7.462 1.735 -6.541 1.00 0.00 O ATOM 73 CB GLU A 5 4.309 1.925 -7.183 1.00 0.00 C ATOM 74 CG GLU A 5 3.658 1.771 -5.795 1.00 0.00 C ATOM 75 CD GLU A 5 2.585 2.831 -5.497 1.00 0.00 C ATOM 76 OE1 GLU A 5 2.946 4.004 -5.241 1.00 0.00 O ATOM 77 OE2 GLU A 5 1.378 2.494 -5.487 1.00 0.00 O ATOM 0 H GLU A 5 3.905 -0.586 -7.283 1.00 0.00 H new ATOM 0 HA GLU A 5 5.841 1.147 -8.478 1.00 0.00 H new ATOM 0 HB2 GLU A 5 4.738 2.924 -7.257 1.00 0.00 H new ATOM 0 HB3 GLU A 5 3.530 1.855 -7.943 1.00 0.00 H new ATOM 0 HG2 GLU A 5 3.209 0.781 -5.722 1.00 0.00 H new ATOM 0 HG3 GLU A 5 4.434 1.826 -5.031 1.00 0.00 H new ATOM 84 N MET A 6 6.412 0.056 -5.435 1.00 0.00 N ATOM 85 CA MET A 6 7.428 -0.150 -4.384 1.00 0.00 C ATOM 86 C MET A 6 8.686 -0.808 -4.985 1.00 0.00 C ATOM 87 O MET A 6 9.809 -0.504 -4.584 1.00 0.00 O ATOM 88 CB MET A 6 6.826 -1.041 -3.267 1.00 0.00 C ATOM 89 CG MET A 6 7.725 -1.285 -2.047 1.00 0.00 C ATOM 90 SD MET A 6 6.948 -2.367 -0.815 1.00 0.00 S ATOM 91 CE MET A 6 5.449 -1.468 -0.399 1.00 0.00 C ATOM 0 H MET A 6 5.590 -0.537 -5.319 1.00 0.00 H new ATOM 0 HA MET A 6 7.718 0.811 -3.959 1.00 0.00 H new ATOM 0 HB2 MET A 6 5.898 -0.583 -2.925 1.00 0.00 H new ATOM 0 HB3 MET A 6 6.564 -2.006 -3.700 1.00 0.00 H new ATOM 0 HG2 MET A 6 8.664 -1.730 -2.375 1.00 0.00 H new ATOM 0 HG3 MET A 6 7.970 -0.329 -1.583 1.00 0.00 H new ATOM 0 HE1 MET A 6 5.201 -1.640 0.648 1.00 0.00 H new ATOM 0 HE2 MET A 6 5.606 -0.402 -0.565 1.00 0.00 H new ATOM 0 HE3 MET A 6 4.630 -1.816 -1.028 1.00 0.00 H new ATOM 101 N GLY A 7 8.455 -1.715 -5.956 1.00 0.00 N ATOM 102 CA GLY A 7 9.530 -2.353 -6.722 1.00 0.00 C ATOM 103 C GLY A 7 10.185 -1.405 -7.722 1.00 0.00 C ATOM 104 O GLY A 7 11.369 -1.548 -8.040 1.00 0.00 O ATOM 0 H GLY A 7 7.520 -2.021 -6.226 1.00 0.00 H new ATOM 0 HA2 GLY A 7 10.287 -2.728 -6.034 1.00 0.00 H new ATOM 0 HA3 GLY A 7 9.128 -3.215 -7.255 1.00 0.00 H new ATOM 108 N THR A 8 9.400 -0.428 -8.210 1.00 0.00 N ATOM 109 CA THR A 8 9.881 0.617 -9.129 1.00 0.00 C ATOM 110 C THR A 8 10.650 1.697 -8.335 1.00 0.00 C ATOM 111 O THR A 8 11.567 2.332 -8.865 1.00 0.00 O ATOM 112 CB THR A 8 8.690 1.255 -9.928 1.00 0.00 C ATOM 113 OG1 THR A 8 7.900 0.213 -10.525 1.00 0.00 O ATOM 114 CG2 THR A 8 9.160 2.215 -11.043 1.00 0.00 C ATOM 0 H THR A 8 8.411 -0.341 -7.977 1.00 0.00 H new ATOM 0 HA THR A 8 10.557 0.162 -9.853 1.00 0.00 H new ATOM 0 HB THR A 8 8.106 1.835 -9.213 1.00 0.00 H new ATOM 0 HG1 THR A 8 7.477 -0.321 -9.821 1.00 0.00 H new ATOM 0 HG21 THR A 8 8.292 2.625 -11.560 1.00 0.00 H new ATOM 0 HG22 THR A 8 9.738 3.028 -10.603 1.00 0.00 H new ATOM 0 HG23 THR A 8 9.782 1.671 -11.753 1.00 0.00 H new ATOM 122 N ALA A 9 10.262 1.885 -7.051 1.00 0.00 N ATOM 123 CA ALA A 9 10.982 2.771 -6.110 1.00 0.00 C ATOM 124 C ALA A 9 12.342 2.147 -5.797 1.00 0.00 C ATOM 125 O ALA A 9 13.369 2.800 -5.917 1.00 0.00 O ATOM 126 CB ALA A 9 10.161 3.001 -4.827 1.00 0.00 C ATOM 0 H ALA A 9 9.446 1.429 -6.642 1.00 0.00 H new ATOM 0 HA ALA A 9 11.130 3.749 -6.568 1.00 0.00 H new ATOM 0 HB1 ALA A 9 10.714 3.656 -4.154 1.00 0.00 H new ATOM 0 HB2 ALA A 9 9.208 3.465 -5.083 1.00 0.00 H new ATOM 0 HB3 ALA A 9 9.979 2.045 -4.336 1.00 0.00 H new ATOM 132 N LYS A 10 12.297 0.844 -5.471 1.00 0.00 N ATOM 133 CA LYS A 10 13.481 -0.017 -5.277 1.00 0.00 C ATOM 134 C LYS A 10 14.409 0.054 -6.508 1.00 0.00 C ATOM 135 O LYS A 10 15.634 0.116 -6.367 1.00 0.00 O ATOM 136 CB LYS A 10 12.996 -1.481 -4.984 1.00 0.00 C ATOM 137 CG LYS A 10 14.083 -2.601 -4.915 1.00 0.00 C ATOM 138 CD LYS A 10 14.430 -3.231 -6.300 1.00 0.00 C ATOM 139 CE LYS A 10 15.478 -4.352 -6.201 1.00 0.00 C ATOM 140 NZ LYS A 10 15.001 -5.500 -5.380 1.00 0.00 N ATOM 0 H LYS A 10 11.417 0.347 -5.331 1.00 0.00 H new ATOM 0 HA LYS A 10 14.065 0.331 -4.425 1.00 0.00 H new ATOM 0 HB2 LYS A 10 12.460 -1.474 -4.035 1.00 0.00 H new ATOM 0 HB3 LYS A 10 12.277 -1.758 -5.755 1.00 0.00 H new ATOM 0 HG2 LYS A 10 14.991 -2.186 -4.478 1.00 0.00 H new ATOM 0 HG3 LYS A 10 13.738 -3.388 -4.245 1.00 0.00 H new ATOM 0 HD2 LYS A 10 13.521 -3.629 -6.751 1.00 0.00 H new ATOM 0 HD3 LYS A 10 14.801 -2.451 -6.966 1.00 0.00 H new ATOM 0 HE2 LYS A 10 15.727 -4.703 -7.202 1.00 0.00 H new ATOM 0 HE3 LYS A 10 16.394 -3.953 -5.766 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 15.628 -5.625 -4.560 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 14.033 -5.312 -5.050 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 15.008 -6.366 -5.956 1.00 0.00 H new ATOM 154 N LYS A 11 13.791 0.046 -7.707 1.00 0.00 N ATOM 155 CA LYS A 11 14.504 0.151 -8.996 1.00 0.00 C ATOM 156 C LYS A 11 15.203 1.515 -9.118 1.00 0.00 C ATOM 157 O LYS A 11 16.341 1.579 -9.568 1.00 0.00 O ATOM 158 CB LYS A 11 13.527 -0.062 -10.187 1.00 0.00 C ATOM 159 CG LYS A 11 14.154 0.030 -11.605 1.00 0.00 C ATOM 160 CD LYS A 11 15.313 -0.974 -11.833 1.00 0.00 C ATOM 161 CE LYS A 11 14.885 -2.441 -11.669 1.00 0.00 C ATOM 162 NZ LYS A 11 13.891 -2.874 -12.693 1.00 0.00 N ATOM 0 H LYS A 11 12.779 -0.034 -7.808 1.00 0.00 H new ATOM 0 HA LYS A 11 15.261 -0.632 -9.028 1.00 0.00 H new ATOM 0 HB2 LYS A 11 13.062 -1.042 -10.079 1.00 0.00 H new ATOM 0 HB3 LYS A 11 12.730 0.678 -10.115 1.00 0.00 H new ATOM 0 HG2 LYS A 11 13.378 -0.148 -12.349 1.00 0.00 H new ATOM 0 HG3 LYS A 11 14.524 1.043 -11.765 1.00 0.00 H new ATOM 0 HD2 LYS A 11 15.718 -0.830 -12.835 1.00 0.00 H new ATOM 0 HD3 LYS A 11 16.117 -0.756 -11.130 1.00 0.00 H new ATOM 0 HE2 LYS A 11 15.766 -3.080 -11.732 1.00 0.00 H new ATOM 0 HE3 LYS A 11 14.460 -2.581 -10.675 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 13.640 -3.870 -12.533 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 13.037 -2.285 -12.619 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 14.302 -2.769 -13.642 1.00 0.00 H new ATOM 176 N GLY A 12 14.515 2.586 -8.693 1.00 0.00 N ATOM 177 CA GLY A 12 15.077 3.939 -8.712 1.00 0.00 C ATOM 178 C GLY A 12 16.249 4.112 -7.752 1.00 0.00 C ATOM 179 O GLY A 12 17.195 4.850 -8.034 1.00 0.00 O ATOM 0 H GLY A 12 13.563 2.537 -8.330 1.00 0.00 H new ATOM 0 HA2 GLY A 12 15.406 4.176 -9.724 1.00 0.00 H new ATOM 0 HA3 GLY A 12 14.296 4.654 -8.455 1.00 0.00 H new ATOM 183 N LEU A 13 16.172 3.425 -6.611 1.00 0.00 N ATOM 184 CA LEU A 13 17.234 3.418 -5.589 1.00 0.00 C ATOM 185 C LEU A 13 18.409 2.513 -6.053 1.00 0.00 C ATOM 186 O LEU A 13 19.564 2.738 -5.685 1.00 0.00 O ATOM 187 CB LEU A 13 16.625 2.977 -4.222 1.00 0.00 C ATOM 188 CG LEU A 13 15.354 3.792 -3.776 1.00 0.00 C ATOM 189 CD1 LEU A 13 14.656 3.195 -2.543 1.00 0.00 C ATOM 190 CD2 LEU A 13 15.671 5.276 -3.553 1.00 0.00 C ATOM 0 H LEU A 13 15.366 2.851 -6.363 1.00 0.00 H new ATOM 0 HA LEU A 13 17.646 4.418 -5.454 1.00 0.00 H new ATOM 0 HB2 LEU A 13 16.361 1.921 -4.281 1.00 0.00 H new ATOM 0 HB3 LEU A 13 17.390 3.072 -3.451 1.00 0.00 H new ATOM 0 HG LEU A 13 14.653 3.715 -4.607 1.00 0.00 H new ATOM 0 HD11 LEU A 13 13.788 3.802 -2.287 1.00 0.00 H new ATOM 0 HD12 LEU A 13 14.334 2.177 -2.764 1.00 0.00 H new ATOM 0 HD13 LEU A 13 15.350 3.181 -1.703 1.00 0.00 H new ATOM 0 HD21 LEU A 13 14.765 5.799 -3.247 1.00 0.00 H new ATOM 0 HD22 LEU A 13 16.428 5.373 -2.774 1.00 0.00 H new ATOM 0 HD23 LEU A 13 16.046 5.711 -4.479 1.00 0.00 H new ATOM 202 N LEU A 14 18.090 1.507 -6.887 1.00 0.00 N ATOM 203 CA LEU A 14 19.084 0.628 -7.553 1.00 0.00 C ATOM 204 C LEU A 14 19.731 1.335 -8.774 1.00 0.00 C ATOM 205 O LEU A 14 20.852 1.008 -9.171 1.00 0.00 O ATOM 206 CB LEU A 14 18.396 -0.703 -7.984 1.00 0.00 C ATOM 207 CG LEU A 14 19.292 -1.788 -8.669 1.00 0.00 C ATOM 208 CD1 LEU A 14 20.460 -2.228 -7.755 1.00 0.00 C ATOM 209 CD2 LEU A 14 18.439 -2.998 -9.126 1.00 0.00 C ATOM 0 H LEU A 14 17.126 1.274 -7.124 1.00 0.00 H new ATOM 0 HA LEU A 14 19.883 0.405 -6.846 1.00 0.00 H new ATOM 0 HB2 LEU A 14 17.943 -1.150 -7.099 1.00 0.00 H new ATOM 0 HB3 LEU A 14 17.584 -0.456 -8.668 1.00 0.00 H new ATOM 0 HG LEU A 14 19.737 -1.338 -9.556 1.00 0.00 H new ATOM 0 HD11 LEU A 14 21.058 -2.982 -8.267 1.00 0.00 H new ATOM 0 HD12 LEU A 14 21.085 -1.366 -7.522 1.00 0.00 H new ATOM 0 HD13 LEU A 14 20.061 -2.647 -6.831 1.00 0.00 H new ATOM 0 HD21 LEU A 14 19.083 -3.739 -9.599 1.00 0.00 H new ATOM 0 HD22 LEU A 14 17.947 -3.444 -8.261 1.00 0.00 H new ATOM 0 HD23 LEU A 14 17.686 -2.663 -9.839 1.00 0.00 H new ATOM 221 N GLU A 15 18.998 2.289 -9.373 1.00 0.00 N ATOM 222 CA GLU A 15 19.411 2.979 -10.616 1.00 0.00 C ATOM 223 C GLU A 15 20.200 4.267 -10.300 1.00 0.00 C ATOM 224 O GLU A 15 21.379 4.401 -10.647 1.00 0.00 O ATOM 225 CB GLU A 15 18.139 3.309 -11.453 1.00 0.00 C ATOM 226 CG GLU A 15 18.364 4.082 -12.771 1.00 0.00 C ATOM 227 CD GLU A 15 19.241 3.339 -13.794 1.00 0.00 C ATOM 228 OE1 GLU A 15 18.727 2.440 -14.498 1.00 0.00 O ATOM 229 OE2 GLU A 15 20.442 3.665 -13.920 1.00 0.00 O ATOM 0 H GLU A 15 18.099 2.607 -9.011 1.00 0.00 H new ATOM 0 HA GLU A 15 20.069 2.325 -11.188 1.00 0.00 H new ATOM 0 HB2 GLU A 15 17.633 2.373 -11.688 1.00 0.00 H new ATOM 0 HB3 GLU A 15 17.460 3.890 -10.828 1.00 0.00 H new ATOM 0 HG2 GLU A 15 17.396 4.294 -13.225 1.00 0.00 H new ATOM 0 HG3 GLU A 15 18.826 5.042 -12.542 1.00 0.00 H new ATOM 236 N HIS A 16 19.516 5.213 -9.642 1.00 0.00 N ATOM 237 CA HIS A 16 20.062 6.543 -9.296 1.00 0.00 C ATOM 238 C HIS A 16 20.720 6.514 -7.919 1.00 0.00 C ATOM 239 O HIS A 16 21.807 7.060 -7.714 1.00 0.00 O ATOM 240 CB HIS A 16 18.927 7.603 -9.277 1.00 0.00 C ATOM 241 CG HIS A 16 18.179 7.750 -10.574 1.00 0.00 C ATOM 242 ND1 HIS A 16 18.637 8.520 -11.620 1.00 0.00 N ATOM 243 CD2 HIS A 16 16.997 7.228 -10.986 1.00 0.00 C ATOM 244 CE1 HIS A 16 17.774 8.467 -12.616 1.00 0.00 C ATOM 245 NE2 HIS A 16 16.774 7.692 -12.256 1.00 0.00 N ATOM 0 H HIS A 16 18.555 5.079 -9.329 1.00 0.00 H new ATOM 0 HA HIS A 16 20.804 6.805 -10.051 1.00 0.00 H new ATOM 0 HB2 HIS A 16 18.217 7.341 -8.492 1.00 0.00 H new ATOM 0 HB3 HIS A 16 19.356 8.569 -9.010 1.00 0.00 H new ATOM 0 HD2 HIS A 16 16.353 6.571 -10.420 1.00 0.00 H new ATOM 0 HE1 HIS A 16 17.872 8.973 -13.565 1.00 0.00 H new ATOM 0 HE2 HIS A 16 15.961 7.471 -12.831 1.00 0.00 H new ATOM 254 N GLY A 17 20.034 5.857 -6.984 1.00 0.00 N ATOM 255 CA GLY A 17 20.357 5.919 -5.563 1.00 0.00 C ATOM 256 C GLY A 17 19.218 6.550 -4.779 1.00 0.00 C ATOM 257 O GLY A 17 18.128 6.776 -5.331 1.00 0.00 O ATOM 0 H GLY A 17 19.232 5.263 -7.196 1.00 0.00 H new ATOM 0 HA2 GLY A 17 20.552 4.915 -5.185 1.00 0.00 H new ATOM 0 HA3 GLY A 17 21.269 6.497 -5.417 1.00 0.00 H new ATOM 261 N ARG A 18 19.458 6.854 -3.491 1.00 0.00 N ATOM 262 CA ARG A 18 18.432 7.422 -2.588 1.00 0.00 C ATOM 263 C ARG A 18 18.362 8.960 -2.684 1.00 0.00 C ATOM 264 O ARG A 18 18.455 9.672 -1.671 1.00 0.00 O ATOM 265 CB ARG A 18 18.671 6.927 -1.128 1.00 0.00 C ATOM 266 CG ARG A 18 18.378 5.420 -0.917 1.00 0.00 C ATOM 267 CD ARG A 18 18.630 4.941 0.526 1.00 0.00 C ATOM 268 NE ARG A 18 20.053 5.025 0.905 1.00 0.00 N ATOM 269 CZ ARG A 18 20.635 4.334 1.903 1.00 0.00 C ATOM 270 NH1 ARG A 18 19.946 3.460 2.625 1.00 0.00 N ATOM 271 NH2 ARG A 18 21.923 4.516 2.163 1.00 0.00 N ATOM 0 H ARG A 18 20.365 6.715 -3.045 1.00 0.00 H new ATOM 0 HA ARG A 18 17.455 7.061 -2.909 1.00 0.00 H new ATOM 0 HB2 ARG A 18 19.706 7.127 -0.852 1.00 0.00 H new ATOM 0 HB3 ARG A 18 18.043 7.507 -0.451 1.00 0.00 H new ATOM 0 HG2 ARG A 18 17.340 5.219 -1.182 1.00 0.00 H new ATOM 0 HG3 ARG A 18 18.999 4.838 -1.598 1.00 0.00 H new ATOM 0 HD2 ARG A 18 18.037 5.543 1.215 1.00 0.00 H new ATOM 0 HD3 ARG A 18 18.289 3.911 0.629 1.00 0.00 H new ATOM 0 HE ARG A 18 20.644 5.658 0.367 1.00 0.00 H new ATOM 0 HH11 ARG A 18 18.958 3.302 2.428 1.00 0.00 H new ATOM 0 HH12 ARG A 18 20.405 2.946 3.377 1.00 0.00 H new ATOM 0 HH21 ARG A 18 22.467 5.177 1.608 1.00 0.00 H new ATOM 0 HH22 ARG A 18 22.369 3.995 2.918 1.00 0.00 H new ATOM 285 N ASN A 19 18.194 9.462 -3.923 1.00 0.00 N ATOM 286 CA ASN A 19 17.877 10.875 -4.173 1.00 0.00 C ATOM 287 C ASN A 19 16.345 11.021 -4.084 1.00 0.00 C ATOM 288 O ASN A 19 15.637 10.829 -5.074 1.00 0.00 O ATOM 289 CB ASN A 19 18.414 11.351 -5.553 1.00 0.00 C ATOM 290 CG ASN A 19 18.318 12.877 -5.718 1.00 0.00 C ATOM 291 OD1 ASN A 19 17.274 13.413 -6.087 1.00 0.00 O ATOM 292 ND2 ASN A 19 19.403 13.589 -5.442 1.00 0.00 N ATOM 0 H ASN A 19 18.274 8.901 -4.771 1.00 0.00 H new ATOM 0 HA ASN A 19 18.365 11.507 -3.430 1.00 0.00 H new ATOM 0 HB2 ASN A 19 19.453 11.040 -5.664 1.00 0.00 H new ATOM 0 HB3 ASN A 19 17.849 10.865 -6.348 1.00 0.00 H new ATOM 0 HD21 ASN A 19 19.384 14.605 -5.534 1.00 0.00 H new ATOM 0 HD22 ASN A 19 20.257 13.121 -5.138 1.00 0.00 H new ATOM 299 N TRP A 20 15.869 11.350 -2.872 1.00 0.00 N ATOM 300 CA TRP A 20 14.449 11.246 -2.464 1.00 0.00 C ATOM 301 C TRP A 20 13.497 11.970 -3.432 1.00 0.00 C ATOM 302 O TRP A 20 12.464 11.426 -3.815 1.00 0.00 O ATOM 303 CB TRP A 20 14.265 11.824 -1.038 1.00 0.00 C ATOM 304 CG TRP A 20 15.283 11.344 -0.025 1.00 0.00 C ATOM 305 CD1 TRP A 20 16.220 12.105 0.616 1.00 0.00 C ATOM 306 CD2 TRP A 20 15.475 10.000 0.432 1.00 0.00 C ATOM 307 NE1 TRP A 20 16.969 11.324 1.449 1.00 0.00 N ATOM 308 CE2 TRP A 20 16.535 10.030 1.357 1.00 0.00 C ATOM 309 CE3 TRP A 20 14.851 8.779 0.159 1.00 0.00 C ATOM 310 CZ2 TRP A 20 16.986 8.888 2.007 1.00 0.00 C ATOM 311 CZ3 TRP A 20 15.304 7.647 0.801 1.00 0.00 C ATOM 312 CH2 TRP A 20 16.361 7.709 1.718 1.00 0.00 C ATOM 0 H TRP A 20 16.470 11.704 -2.128 1.00 0.00 H new ATOM 0 HA TRP A 20 14.192 10.187 -2.482 1.00 0.00 H new ATOM 0 HB2 TRP A 20 14.312 12.912 -1.093 1.00 0.00 H new ATOM 0 HB3 TRP A 20 13.268 11.565 -0.682 1.00 0.00 H new ATOM 0 HD1 TRP A 20 16.349 13.169 0.483 1.00 0.00 H new ATOM 0 HE1 TRP A 20 17.730 11.653 2.044 1.00 0.00 H new ATOM 0 HE3 TRP A 20 14.030 8.724 -0.541 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 17.801 8.931 2.715 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 14.836 6.696 0.594 1.00 0.00 H new ATOM 0 HH2 TRP A 20 16.689 6.804 2.207 1.00 0.00 H new ATOM 323 N SER A 21 13.866 13.201 -3.804 1.00 0.00 N ATOM 324 CA SER A 21 13.050 14.059 -4.681 1.00 0.00 C ATOM 325 C SER A 21 12.958 13.490 -6.114 1.00 0.00 C ATOM 326 O SER A 21 11.892 13.547 -6.742 1.00 0.00 O ATOM 327 CB SER A 21 13.629 15.491 -4.683 1.00 0.00 C ATOM 328 OG SER A 21 12.775 16.409 -5.350 1.00 0.00 O ATOM 0 H SER A 21 14.740 13.634 -3.507 1.00 0.00 H new ATOM 0 HA SER A 21 12.033 14.087 -4.290 1.00 0.00 H new ATOM 0 HB2 SER A 21 13.784 15.821 -3.656 1.00 0.00 H new ATOM 0 HB3 SER A 21 14.606 15.487 -5.167 1.00 0.00 H new ATOM 0 HG SER A 21 13.175 17.303 -5.328 1.00 0.00 H new ATOM 334 N ALA A 22 14.077 12.924 -6.611 1.00 0.00 N ATOM 335 CA ALA A 22 14.143 12.340 -7.971 1.00 0.00 C ATOM 336 C ALA A 22 13.290 11.068 -8.066 1.00 0.00 C ATOM 337 O ALA A 22 12.595 10.845 -9.060 1.00 0.00 O ATOM 338 CB ALA A 22 15.592 12.024 -8.364 1.00 0.00 C ATOM 0 H ALA A 22 14.952 12.858 -6.090 1.00 0.00 H new ATOM 0 HA ALA A 22 13.745 13.081 -8.665 1.00 0.00 H new ATOM 0 HB1 ALA A 22 15.612 11.596 -9.366 1.00 0.00 H new ATOM 0 HB2 ALA A 22 16.181 12.941 -8.349 1.00 0.00 H new ATOM 0 HB3 ALA A 22 16.013 11.310 -7.656 1.00 0.00 H new ATOM 344 N ILE A 23 13.355 10.241 -7.011 1.00 0.00 N ATOM 345 CA ILE A 23 12.630 8.960 -6.944 1.00 0.00 C ATOM 346 C ILE A 23 11.135 9.210 -6.698 1.00 0.00 C ATOM 347 O ILE A 23 10.286 8.478 -7.198 1.00 0.00 O ATOM 348 CB ILE A 23 13.230 8.013 -5.836 1.00 0.00 C ATOM 349 CG1 ILE A 23 14.784 7.904 -5.990 1.00 0.00 C ATOM 350 CG2 ILE A 23 12.572 6.605 -5.863 1.00 0.00 C ATOM 351 CD1 ILE A 23 15.270 7.474 -7.361 1.00 0.00 C ATOM 0 H ILE A 23 13.911 10.440 -6.180 1.00 0.00 H new ATOM 0 HA ILE A 23 12.748 8.454 -7.902 1.00 0.00 H new ATOM 0 HB ILE A 23 13.006 8.457 -4.866 1.00 0.00 H new ATOM 0 HG12 ILE A 23 15.225 8.872 -5.753 1.00 0.00 H new ATOM 0 HG13 ILE A 23 15.157 7.195 -5.251 1.00 0.00 H new ATOM 0 HG21 ILE A 23 13.013 5.982 -5.084 1.00 0.00 H new ATOM 0 HG22 ILE A 23 11.500 6.701 -5.688 1.00 0.00 H new ATOM 0 HG23 ILE A 23 12.741 6.143 -6.836 1.00 0.00 H new ATOM 0 HD11 ILE A 23 16.359 7.429 -7.363 1.00 0.00 H new ATOM 0 HD12 ILE A 23 14.866 6.490 -7.598 1.00 0.00 H new ATOM 0 HD13 ILE A 23 14.935 8.194 -8.108 1.00 0.00 H new ATOM 363 N ALA A 24 10.827 10.280 -5.956 1.00 0.00 N ATOM 364 CA ALA A 24 9.439 10.708 -5.709 1.00 0.00 C ATOM 365 C ALA A 24 8.824 11.321 -6.978 1.00 0.00 C ATOM 366 O ALA A 24 7.611 11.329 -7.134 1.00 0.00 O ATOM 367 CB ALA A 24 9.386 11.702 -4.550 1.00 0.00 C ATOM 0 H ALA A 24 11.527 10.873 -5.510 1.00 0.00 H new ATOM 0 HA ALA A 24 8.852 9.830 -5.438 1.00 0.00 H new ATOM 0 HB1 ALA A 24 8.354 12.008 -4.380 1.00 0.00 H new ATOM 0 HB2 ALA A 24 9.778 11.231 -3.648 1.00 0.00 H new ATOM 0 HB3 ALA A 24 9.989 12.577 -4.793 1.00 0.00 H new ATOM 373 N ARG A 25 9.679 11.859 -7.866 1.00 0.00 N ATOM 374 CA ARG A 25 9.259 12.362 -9.187 1.00 0.00 C ATOM 375 C ARG A 25 9.144 11.190 -10.192 1.00 0.00 C ATOM 376 O ARG A 25 8.334 11.243 -11.124 1.00 0.00 O ATOM 377 CB ARG A 25 10.250 13.469 -9.669 1.00 0.00 C ATOM 378 CG ARG A 25 9.861 14.197 -10.993 1.00 0.00 C ATOM 379 CD ARG A 25 10.522 13.612 -12.264 1.00 0.00 C ATOM 380 NE ARG A 25 9.959 14.205 -13.498 1.00 0.00 N ATOM 381 CZ ARG A 25 10.576 14.276 -14.692 1.00 0.00 C ATOM 382 NH1 ARG A 25 11.836 13.877 -14.846 1.00 0.00 N ATOM 383 NH2 ARG A 25 9.913 14.763 -15.733 1.00 0.00 N ATOM 0 H ARG A 25 10.679 11.957 -7.689 1.00 0.00 H new ATOM 0 HA ARG A 25 8.271 12.817 -9.115 1.00 0.00 H new ATOM 0 HB2 ARG A 25 10.344 14.215 -8.880 1.00 0.00 H new ATOM 0 HB3 ARG A 25 11.234 13.018 -9.800 1.00 0.00 H new ATOM 0 HG2 ARG A 25 8.778 14.157 -11.110 1.00 0.00 H new ATOM 0 HG3 ARG A 25 10.134 15.249 -10.908 1.00 0.00 H new ATOM 0 HD2 ARG A 25 11.596 13.793 -12.231 1.00 0.00 H new ATOM 0 HD3 ARG A 25 10.381 12.531 -12.283 1.00 0.00 H new ATOM 0 HE ARG A 25 9.018 14.595 -13.438 1.00 0.00 H new ATOM 0 HH11 ARG A 25 12.355 13.508 -14.049 1.00 0.00 H new ATOM 0 HH12 ARG A 25 12.283 13.940 -15.761 1.00 0.00 H new ATOM 0 HH21 ARG A 25 8.949 15.077 -15.622 1.00 0.00 H new ATOM 0 HH22 ARG A 25 10.367 14.823 -16.644 1.00 0.00 H new ATOM 397 N MET A 26 9.951 10.131 -9.979 1.00 0.00 N ATOM 398 CA MET A 26 9.962 8.932 -10.848 1.00 0.00 C ATOM 399 C MET A 26 8.683 8.090 -10.628 1.00 0.00 C ATOM 400 O MET A 26 7.871 7.929 -11.545 1.00 0.00 O ATOM 401 CB MET A 26 11.239 8.083 -10.536 1.00 0.00 C ATOM 402 CG MET A 26 11.335 6.705 -11.229 1.00 0.00 C ATOM 403 SD MET A 26 12.780 5.754 -10.677 1.00 0.00 S ATOM 404 CE MET A 26 12.510 4.148 -11.445 1.00 0.00 C ATOM 0 H MET A 26 10.612 10.081 -9.204 1.00 0.00 H new ATOM 0 HA MET A 26 9.982 9.244 -11.892 1.00 0.00 H new ATOM 0 HB2 MET A 26 12.115 8.668 -10.816 1.00 0.00 H new ATOM 0 HB3 MET A 26 11.291 7.928 -9.458 1.00 0.00 H new ATOM 0 HG2 MET A 26 10.429 6.135 -11.026 1.00 0.00 H new ATOM 0 HG3 MET A 26 11.387 6.847 -12.308 1.00 0.00 H new ATOM 0 HE1 MET A 26 12.822 3.360 -10.760 1.00 0.00 H new ATOM 0 HE2 MET A 26 11.452 4.029 -11.677 1.00 0.00 H new ATOM 0 HE3 MET A 26 13.093 4.082 -12.364 1.00 0.00 H new ATOM 414 N VAL A 27 8.509 7.583 -9.393 1.00 0.00 N ATOM 415 CA VAL A 27 7.412 6.656 -9.043 1.00 0.00 C ATOM 416 C VAL A 27 6.146 7.400 -8.569 1.00 0.00 C ATOM 417 O VAL A 27 5.025 7.013 -8.917 1.00 0.00 O ATOM 418 CB VAL A 27 7.891 5.589 -7.988 1.00 0.00 C ATOM 419 CG1 VAL A 27 9.173 4.893 -8.496 1.00 0.00 C ATOM 420 CG2 VAL A 27 8.132 6.185 -6.580 1.00 0.00 C ATOM 0 H VAL A 27 9.123 7.803 -8.609 1.00 0.00 H new ATOM 0 HA VAL A 27 7.134 6.125 -9.953 1.00 0.00 H new ATOM 0 HB VAL A 27 7.084 4.864 -7.883 1.00 0.00 H new ATOM 0 HG11 VAL A 27 9.501 4.156 -7.763 1.00 0.00 H new ATOM 0 HG12 VAL A 27 8.966 4.396 -9.444 1.00 0.00 H new ATOM 0 HG13 VAL A 27 9.958 5.636 -8.640 1.00 0.00 H new ATOM 0 HG21 VAL A 27 8.460 5.397 -5.902 1.00 0.00 H new ATOM 0 HG22 VAL A 27 8.900 6.956 -6.638 1.00 0.00 H new ATOM 0 HG23 VAL A 27 7.206 6.622 -6.207 1.00 0.00 H new ATOM 430 N GLY A 28 6.349 8.450 -7.753 1.00 0.00 N ATOM 431 CA GLY A 28 5.248 9.242 -7.198 1.00 0.00 C ATOM 432 C GLY A 28 4.725 10.302 -8.166 1.00 0.00 C ATOM 433 O GLY A 28 3.574 10.727 -8.046 1.00 0.00 O ATOM 0 H GLY A 28 7.274 8.768 -7.465 1.00 0.00 H new ATOM 0 HA2 GLY A 28 4.431 8.575 -6.923 1.00 0.00 H new ATOM 0 HA3 GLY A 28 5.584 9.729 -6.282 1.00 0.00 H new ATOM 437 N SER A 29 5.615 10.742 -9.096 1.00 0.00 N ATOM 438 CA SER A 29 5.345 11.828 -10.074 1.00 0.00 C ATOM 439 C SER A 29 4.976 13.149 -9.338 1.00 0.00 C ATOM 440 O SER A 29 4.225 13.987 -9.852 1.00 0.00 O ATOM 441 CB SER A 29 4.262 11.379 -11.099 1.00 0.00 C ATOM 442 OG SER A 29 4.150 12.292 -12.181 1.00 0.00 O ATOM 0 H SER A 29 6.551 10.347 -9.187 1.00 0.00 H new ATOM 0 HA SER A 29 6.251 12.034 -10.644 1.00 0.00 H new ATOM 0 HB2 SER A 29 4.512 10.390 -11.482 1.00 0.00 H new ATOM 0 HB3 SER A 29 3.299 11.292 -10.596 1.00 0.00 H new ATOM 0 HG SER A 29 4.129 13.209 -11.835 1.00 0.00 H new ATOM 448 N LYS A 30 5.557 13.330 -8.136 1.00 0.00 N ATOM 449 CA LYS A 30 5.161 14.392 -7.190 1.00 0.00 C ATOM 450 C LYS A 30 6.402 14.839 -6.363 1.00 0.00 C ATOM 451 O LYS A 30 7.539 14.538 -6.751 1.00 0.00 O ATOM 452 CB LYS A 30 3.990 13.844 -6.295 1.00 0.00 C ATOM 453 CG LYS A 30 3.023 14.904 -5.705 1.00 0.00 C ATOM 454 CD LYS A 30 2.304 15.750 -6.788 1.00 0.00 C ATOM 455 CE LYS A 30 1.467 14.903 -7.776 1.00 0.00 C ATOM 456 NZ LYS A 30 0.760 15.752 -8.771 1.00 0.00 N ATOM 0 H LYS A 30 6.316 12.742 -7.793 1.00 0.00 H new ATOM 0 HA LYS A 30 4.797 15.278 -7.711 1.00 0.00 H new ATOM 0 HB2 LYS A 30 3.406 13.141 -6.888 1.00 0.00 H new ATOM 0 HB3 LYS A 30 4.425 13.280 -5.470 1.00 0.00 H new ATOM 0 HG2 LYS A 30 2.276 14.402 -5.091 1.00 0.00 H new ATOM 0 HG3 LYS A 30 3.582 15.569 -5.047 1.00 0.00 H new ATOM 0 HD2 LYS A 30 1.652 16.474 -6.299 1.00 0.00 H new ATOM 0 HD3 LYS A 30 3.047 16.318 -7.348 1.00 0.00 H new ATOM 0 HE2 LYS A 30 2.119 14.201 -8.296 1.00 0.00 H new ATOM 0 HE3 LYS A 30 0.739 14.311 -7.221 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 0.210 15.148 -9.415 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 0.119 16.405 -8.277 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 1.456 16.298 -9.318 1.00 0.00 H new ATOM 470 N THR A 31 6.173 15.566 -5.254 1.00 0.00 N ATOM 471 CA THR A 31 7.247 16.125 -4.404 1.00 0.00 C ATOM 472 C THR A 31 7.982 15.035 -3.583 1.00 0.00 C ATOM 473 O THR A 31 7.490 13.911 -3.426 1.00 0.00 O ATOM 474 CB THR A 31 6.677 17.232 -3.440 1.00 0.00 C ATOM 475 OG1 THR A 31 7.736 17.848 -2.676 1.00 0.00 O ATOM 476 CG2 THR A 31 5.625 16.664 -2.470 1.00 0.00 C ATOM 0 H THR A 31 5.235 15.785 -4.919 1.00 0.00 H new ATOM 0 HA THR A 31 7.976 16.574 -5.078 1.00 0.00 H new ATOM 0 HB THR A 31 6.200 17.979 -4.074 1.00 0.00 H new ATOM 0 HG1 THR A 31 7.358 18.533 -2.086 1.00 0.00 H new ATOM 0 HG21 THR A 31 5.258 17.461 -1.823 1.00 0.00 H new ATOM 0 HG22 THR A 31 4.794 16.247 -3.038 1.00 0.00 H new ATOM 0 HG23 THR A 31 6.077 15.882 -1.860 1.00 0.00 H new ATOM 484 N VAL A 32 9.155 15.437 -3.042 1.00 0.00 N ATOM 485 CA VAL A 32 10.089 14.590 -2.255 1.00 0.00 C ATOM 486 C VAL A 32 9.398 13.736 -1.168 1.00 0.00 C ATOM 487 O VAL A 32 9.801 12.583 -0.928 1.00 0.00 O ATOM 488 CB VAL A 32 11.218 15.487 -1.599 1.00 0.00 C ATOM 489 CG1 VAL A 32 10.619 16.681 -0.823 1.00 0.00 C ATOM 490 CG2 VAL A 32 12.160 14.664 -0.688 1.00 0.00 C ATOM 0 H VAL A 32 9.492 16.394 -3.144 1.00 0.00 H new ATOM 0 HA VAL A 32 10.526 13.887 -2.964 1.00 0.00 H new ATOM 0 HB VAL A 32 11.815 15.882 -2.421 1.00 0.00 H new ATOM 0 HG11 VAL A 32 11.424 17.273 -0.387 1.00 0.00 H new ATOM 0 HG12 VAL A 32 10.039 17.303 -1.504 1.00 0.00 H new ATOM 0 HG13 VAL A 32 9.971 16.310 -0.029 1.00 0.00 H new ATOM 0 HG21 VAL A 32 12.918 15.321 -0.260 1.00 0.00 H new ATOM 0 HG22 VAL A 32 11.582 14.206 0.115 1.00 0.00 H new ATOM 0 HG23 VAL A 32 12.645 13.885 -1.276 1.00 0.00 H new ATOM 500 N SER A 33 8.347 14.310 -0.557 1.00 0.00 N ATOM 501 CA SER A 33 7.640 13.745 0.604 1.00 0.00 C ATOM 502 C SER A 33 7.222 12.270 0.394 1.00 0.00 C ATOM 503 O SER A 33 7.297 11.470 1.322 1.00 0.00 O ATOM 504 CB SER A 33 6.399 14.617 0.923 1.00 0.00 C ATOM 505 OG SER A 33 5.682 14.132 2.050 1.00 0.00 O ATOM 0 H SER A 33 7.957 15.201 -0.865 1.00 0.00 H new ATOM 0 HA SER A 33 8.332 13.753 1.446 1.00 0.00 H new ATOM 0 HB2 SER A 33 6.715 15.643 1.109 1.00 0.00 H new ATOM 0 HB3 SER A 33 5.739 14.639 0.056 1.00 0.00 H new ATOM 0 HG SER A 33 6.306 13.716 2.681 1.00 0.00 H new ATOM 511 N GLN A 34 6.821 11.926 -0.839 1.00 0.00 N ATOM 512 CA GLN A 34 6.266 10.592 -1.163 1.00 0.00 C ATOM 513 C GLN A 34 7.309 9.470 -0.989 1.00 0.00 C ATOM 514 O GLN A 34 7.009 8.449 -0.374 1.00 0.00 O ATOM 515 CB GLN A 34 5.651 10.594 -2.596 1.00 0.00 C ATOM 516 CG GLN A 34 4.257 11.268 -2.691 1.00 0.00 C ATOM 517 CD GLN A 34 4.220 12.740 -2.244 1.00 0.00 C ATOM 518 OE1 GLN A 34 4.461 13.642 -3.035 1.00 0.00 O ATOM 519 NE2 GLN A 34 3.940 12.985 -0.966 1.00 0.00 N ATOM 0 H GLN A 34 6.869 12.557 -1.639 1.00 0.00 H new ATOM 0 HA GLN A 34 5.469 10.380 -0.450 1.00 0.00 H new ATOM 0 HB2 GLN A 34 6.336 11.106 -3.272 1.00 0.00 H new ATOM 0 HB3 GLN A 34 5.569 9.565 -2.945 1.00 0.00 H new ATOM 0 HG2 GLN A 34 3.909 11.207 -3.722 1.00 0.00 H new ATOM 0 HG3 GLN A 34 3.552 10.700 -2.083 1.00 0.00 H new ATOM 0 HE21 GLN A 34 3.743 12.212 -0.330 1.00 0.00 H new ATOM 0 HE22 GLN A 34 3.922 13.945 -0.623 1.00 0.00 H new ATOM 528 N CYS A 35 8.534 9.680 -1.501 1.00 0.00 N ATOM 529 CA CYS A 35 9.620 8.674 -1.398 1.00 0.00 C ATOM 530 C CYS A 35 10.298 8.729 -0.019 1.00 0.00 C ATOM 531 O CYS A 35 10.654 7.690 0.547 1.00 0.00 O ATOM 532 CB CYS A 35 10.680 8.880 -2.498 1.00 0.00 C ATOM 533 SG CYS A 35 12.066 7.717 -2.426 1.00 0.00 S ATOM 0 H CYS A 35 8.802 10.534 -1.990 1.00 0.00 H new ATOM 0 HA CYS A 35 9.161 7.694 -1.530 1.00 0.00 H new ATOM 0 HB2 CYS A 35 10.198 8.792 -3.472 1.00 0.00 H new ATOM 0 HB3 CYS A 35 11.069 9.896 -2.425 1.00 0.00 H new ATOM 0 HG CYS A 35 12.093 7.146 -1.258 1.00 0.00 H new ATOM 539 N LYS A 36 10.464 9.952 0.522 1.00 0.00 N ATOM 540 CA LYS A 36 11.247 10.180 1.750 1.00 0.00 C ATOM 541 C LYS A 36 10.480 9.688 2.995 1.00 0.00 C ATOM 542 O LYS A 36 11.035 8.948 3.801 1.00 0.00 O ATOM 543 CB LYS A 36 11.625 11.677 1.883 1.00 0.00 C ATOM 544 CG LYS A 36 12.609 11.983 3.038 1.00 0.00 C ATOM 545 CD LYS A 36 13.011 13.475 3.120 1.00 0.00 C ATOM 546 CE LYS A 36 11.808 14.406 3.347 1.00 0.00 C ATOM 547 NZ LYS A 36 12.226 15.821 3.528 1.00 0.00 N ATOM 0 H LYS A 36 10.063 10.801 0.124 1.00 0.00 H new ATOM 0 HA LYS A 36 12.168 9.602 1.680 1.00 0.00 H new ATOM 0 HB2 LYS A 36 12.067 12.013 0.945 1.00 0.00 H new ATOM 0 HB3 LYS A 36 10.715 12.258 2.032 1.00 0.00 H new ATOM 0 HG2 LYS A 36 12.154 11.684 3.982 1.00 0.00 H new ATOM 0 HG3 LYS A 36 13.507 11.378 2.911 1.00 0.00 H new ATOM 0 HD2 LYS A 36 13.727 13.609 3.931 1.00 0.00 H new ATOM 0 HD3 LYS A 36 13.517 13.761 2.198 1.00 0.00 H new ATOM 0 HE2 LYS A 36 11.129 14.334 2.498 1.00 0.00 H new ATOM 0 HE3 LYS A 36 11.255 14.076 4.226 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 11.385 16.415 3.678 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 12.854 15.895 4.354 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 12.732 16.145 2.679 1.00 0.00 H new ATOM 561 N ASN A 37 9.195 10.084 3.131 1.00 0.00 N ATOM 562 CA ASN A 37 8.339 9.633 4.260 1.00 0.00 C ATOM 563 C ASN A 37 8.030 8.133 4.150 1.00 0.00 C ATOM 564 O ASN A 37 7.898 7.474 5.174 1.00 0.00 O ATOM 565 CB ASN A 37 7.023 10.454 4.379 1.00 0.00 C ATOM 566 CG ASN A 37 7.251 11.876 4.898 1.00 0.00 C ATOM 567 OD1 ASN A 37 7.421 12.828 3.995 1.00 0.00 O flip ATOM 568 ND2 ASN A 37 7.264 12.111 6.109 1.00 0.00 N flip ATOM 0 H ASN A 37 8.726 10.712 2.478 1.00 0.00 H new ATOM 0 HA ASN A 37 8.909 9.809 5.172 1.00 0.00 H new ATOM 0 HB2 ASN A 37 6.542 10.502 3.402 1.00 0.00 H new ATOM 0 HB3 ASN A 37 6.336 9.935 5.047 1.00 0.00 H new ATOM 0 HD21 ASN A 37 7.130 11.352 6.777 1.00 0.00 H new ATOM 0 HD22 ASN A 37 7.409 13.064 6.442 1.00 0.00 H new ATOM 575 N PHE A 38 7.918 7.604 2.906 1.00 0.00 N ATOM 576 CA PHE A 38 7.805 6.143 2.675 1.00 0.00 C ATOM 577 C PHE A 38 9.004 5.393 3.298 1.00 0.00 C ATOM 578 O PHE A 38 8.831 4.343 3.914 1.00 0.00 O ATOM 579 CB PHE A 38 7.722 5.821 1.158 1.00 0.00 C ATOM 580 CG PHE A 38 7.666 4.324 0.825 1.00 0.00 C ATOM 581 CD1 PHE A 38 6.657 3.509 1.352 1.00 0.00 C ATOM 582 CD2 PHE A 38 8.625 3.727 0.000 1.00 0.00 C ATOM 583 CE1 PHE A 38 6.613 2.158 1.070 1.00 0.00 C ATOM 584 CE2 PHE A 38 8.576 2.374 -0.284 1.00 0.00 C ATOM 585 CZ PHE A 38 7.570 1.592 0.251 1.00 0.00 C ATOM 0 H PHE A 38 7.904 8.163 2.053 1.00 0.00 H new ATOM 0 HA PHE A 38 6.886 5.807 3.156 1.00 0.00 H new ATOM 0 HB2 PHE A 38 6.837 6.305 0.745 1.00 0.00 H new ATOM 0 HB3 PHE A 38 8.587 6.259 0.659 1.00 0.00 H new ATOM 0 HD1 PHE A 38 5.901 3.944 1.989 1.00 0.00 H new ATOM 0 HD2 PHE A 38 9.415 4.331 -0.421 1.00 0.00 H new ATOM 0 HE1 PHE A 38 5.830 1.544 1.490 1.00 0.00 H new ATOM 0 HE2 PHE A 38 9.324 1.929 -0.924 1.00 0.00 H new ATOM 0 HZ PHE A 38 7.532 0.536 0.028 1.00 0.00 H new ATOM 595 N TYR A 39 10.210 5.962 3.121 1.00 0.00 N ATOM 596 CA TYR A 39 11.466 5.321 3.545 1.00 0.00 C ATOM 597 C TYR A 39 11.687 5.458 5.065 1.00 0.00 C ATOM 598 O TYR A 39 12.206 4.547 5.704 1.00 0.00 O ATOM 599 CB TYR A 39 12.669 5.926 2.777 1.00 0.00 C ATOM 600 CG TYR A 39 13.908 5.028 2.798 1.00 0.00 C ATOM 601 CD1 TYR A 39 14.029 3.987 1.882 1.00 0.00 C ATOM 602 CD2 TYR A 39 14.938 5.201 3.733 1.00 0.00 C ATOM 603 CE1 TYR A 39 15.126 3.157 1.886 1.00 0.00 C ATOM 604 CE2 TYR A 39 16.045 4.369 3.738 1.00 0.00 C ATOM 605 CZ TYR A 39 16.133 3.344 2.815 1.00 0.00 C ATOM 606 OH TYR A 39 17.237 2.515 2.810 1.00 0.00 O ATOM 0 H TYR A 39 10.340 6.874 2.683 1.00 0.00 H new ATOM 0 HA TYR A 39 11.389 4.259 3.310 1.00 0.00 H new ATOM 0 HB2 TYR A 39 12.377 6.108 1.743 1.00 0.00 H new ATOM 0 HB3 TYR A 39 12.921 6.893 3.212 1.00 0.00 H new ATOM 0 HD1 TYR A 39 13.247 3.828 1.154 1.00 0.00 H new ATOM 0 HD2 TYR A 39 14.867 5.996 4.461 1.00 0.00 H new ATOM 0 HE1 TYR A 39 15.201 2.358 1.163 1.00 0.00 H new ATOM 0 HE2 TYR A 39 16.835 4.520 4.459 1.00 0.00 H new ATOM 0 HH TYR A 39 17.492 2.304 3.732 1.00 0.00 H new ATOM 616 N PHE A 40 11.323 6.630 5.614 1.00 0.00 N ATOM 617 CA PHE A 40 11.483 6.938 7.055 1.00 0.00 C ATOM 618 C PHE A 40 10.424 6.194 7.898 1.00 0.00 C ATOM 619 O PHE A 40 10.634 5.940 9.088 1.00 0.00 O ATOM 620 CB PHE A 40 11.433 8.483 7.283 1.00 0.00 C ATOM 621 CG PHE A 40 12.752 9.208 6.976 1.00 0.00 C ATOM 622 CD1 PHE A 40 13.443 8.985 5.780 1.00 0.00 C ATOM 623 CD2 PHE A 40 13.318 10.096 7.897 1.00 0.00 C ATOM 624 CE1 PHE A 40 14.643 9.624 5.517 1.00 0.00 C ATOM 625 CE2 PHE A 40 14.519 10.729 7.633 1.00 0.00 C ATOM 626 CZ PHE A 40 15.180 10.494 6.446 1.00 0.00 C ATOM 0 H PHE A 40 10.910 7.392 5.077 1.00 0.00 H new ATOM 0 HA PHE A 40 12.459 6.584 7.387 1.00 0.00 H new ATOM 0 HB2 PHE A 40 10.645 8.906 6.659 1.00 0.00 H new ATOM 0 HB3 PHE A 40 11.157 8.677 8.320 1.00 0.00 H new ATOM 0 HD1 PHE A 40 13.034 8.303 5.050 1.00 0.00 H new ATOM 0 HD2 PHE A 40 12.809 10.290 8.829 1.00 0.00 H new ATOM 0 HE1 PHE A 40 15.159 9.442 4.586 1.00 0.00 H new ATOM 0 HE2 PHE A 40 14.940 11.409 8.359 1.00 0.00 H new ATOM 0 HZ PHE A 40 16.118 10.990 6.243 1.00 0.00 H new ATOM 770 N LEU A 48 16.443 -2.876 1.425 1.00 0.00 N ATOM 771 CA LEU A 48 16.892 -1.862 0.448 1.00 0.00 C ATOM 772 C LEU A 48 18.337 -1.418 0.738 1.00 0.00 C ATOM 773 O LEU A 48 19.067 -1.058 -0.186 1.00 0.00 O ATOM 774 CB LEU A 48 15.902 -0.651 0.449 1.00 0.00 C ATOM 775 CG LEU A 48 15.991 0.386 -0.730 1.00 0.00 C ATOM 776 CD1 LEU A 48 17.150 1.399 -0.575 1.00 0.00 C ATOM 777 CD2 LEU A 48 16.062 -0.330 -2.088 1.00 0.00 C ATOM 0 HA LEU A 48 16.890 -2.303 -0.549 1.00 0.00 H new ATOM 0 HB2 LEU A 48 14.888 -1.051 0.464 1.00 0.00 H new ATOM 0 HB3 LEU A 48 16.044 -0.106 1.382 1.00 0.00 H new ATOM 0 HG LEU A 48 15.072 0.971 -0.688 1.00 0.00 H new ATOM 0 HD11 LEU A 48 17.151 2.083 -1.423 1.00 0.00 H new ATOM 0 HD12 LEU A 48 17.018 1.965 0.347 1.00 0.00 H new ATOM 0 HD13 LEU A 48 18.099 0.864 -0.540 1.00 0.00 H new ATOM 0 HD21 LEU A 48 16.123 0.409 -2.886 1.00 0.00 H new ATOM 0 HD22 LEU A 48 16.945 -0.969 -2.117 1.00 0.00 H new ATOM 0 HD23 LEU A 48 15.169 -0.939 -2.225 1.00 0.00 H new ATOM 789 N ASP A 49 18.735 -1.455 2.022 1.00 0.00 N ATOM 790 CA ASP A 49 20.099 -1.070 2.461 1.00 0.00 C ATOM 791 C ASP A 49 21.181 -1.855 1.683 1.00 0.00 C ATOM 792 O ASP A 49 22.198 -1.282 1.263 1.00 0.00 O ATOM 793 CB ASP A 49 20.244 -1.301 3.986 1.00 0.00 C ATOM 794 CG ASP A 49 21.661 -1.038 4.536 1.00 0.00 C ATOM 795 OD1 ASP A 49 22.087 0.134 4.563 1.00 0.00 O ATOM 796 OD2 ASP A 49 22.349 -2.005 4.954 1.00 0.00 O ATOM 0 H ASP A 49 18.127 -1.751 2.786 1.00 0.00 H new ATOM 0 HA ASP A 49 20.245 -0.011 2.247 1.00 0.00 H new ATOM 0 HB2 ASP A 49 19.539 -0.655 4.508 1.00 0.00 H new ATOM 0 HB3 ASP A 49 19.963 -2.329 4.214 1.00 0.00 H new ATOM 801 N GLU A 50 20.922 -3.156 1.474 1.00 0.00 N ATOM 802 CA GLU A 50 21.796 -4.032 0.679 1.00 0.00 C ATOM 803 C GLU A 50 21.782 -3.608 -0.806 1.00 0.00 C ATOM 804 O GLU A 50 22.832 -3.429 -1.412 1.00 0.00 O ATOM 805 CB GLU A 50 21.338 -5.508 0.817 1.00 0.00 C ATOM 806 CG GLU A 50 22.188 -6.515 0.016 1.00 0.00 C ATOM 807 CD GLU A 50 21.789 -7.982 0.246 1.00 0.00 C ATOM 808 OE1 GLU A 50 22.116 -8.531 1.322 1.00 0.00 O ATOM 809 OE2 GLU A 50 21.172 -8.604 -0.651 1.00 0.00 O ATOM 0 H GLU A 50 20.101 -3.629 1.851 1.00 0.00 H new ATOM 0 HA GLU A 50 22.815 -3.940 1.056 1.00 0.00 H new ATOM 0 HB2 GLU A 50 21.363 -5.787 1.870 1.00 0.00 H new ATOM 0 HB3 GLU A 50 20.301 -5.586 0.491 1.00 0.00 H new ATOM 0 HG2 GLU A 50 22.101 -6.286 -1.046 1.00 0.00 H new ATOM 0 HG3 GLU A 50 23.237 -6.387 0.285 1.00 0.00 H new ATOM 816 N ILE A 51 20.562 -3.425 -1.348 1.00 0.00 N ATOM 817 CA ILE A 51 20.309 -3.084 -2.776 1.00 0.00 C ATOM 818 C ILE A 51 21.049 -1.788 -3.188 1.00 0.00 C ATOM 819 O ILE A 51 21.620 -1.692 -4.283 1.00 0.00 O ATOM 820 CB ILE A 51 18.762 -2.906 -3.005 1.00 0.00 C ATOM 821 CG1 ILE A 51 18.000 -4.212 -2.607 1.00 0.00 C ATOM 822 CG2 ILE A 51 18.421 -2.465 -4.454 1.00 0.00 C ATOM 823 CD1 ILE A 51 16.487 -4.088 -2.576 1.00 0.00 C ATOM 0 H ILE A 51 19.705 -3.510 -0.802 1.00 0.00 H new ATOM 0 HA ILE A 51 20.687 -3.899 -3.394 1.00 0.00 H new ATOM 0 HB ILE A 51 18.426 -2.097 -2.356 1.00 0.00 H new ATOM 0 HG12 ILE A 51 18.271 -5.001 -3.309 1.00 0.00 H new ATOM 0 HG13 ILE A 51 18.344 -4.530 -1.623 1.00 0.00 H new ATOM 0 HG21 ILE A 51 17.341 -2.357 -4.557 1.00 0.00 H new ATOM 0 HG22 ILE A 51 18.903 -1.511 -4.667 1.00 0.00 H new ATOM 0 HG23 ILE A 51 18.779 -3.217 -5.157 1.00 0.00 H new ATOM 0 HD11 ILE A 51 16.049 -5.044 -2.290 1.00 0.00 H new ATOM 0 HD12 ILE A 51 16.199 -3.326 -1.852 1.00 0.00 H new ATOM 0 HD13 ILE A 51 16.125 -3.805 -3.564 1.00 0.00 H new ATOM 835 N LEU A 52 21.046 -0.816 -2.269 1.00 0.00 N ATOM 836 CA LEU A 52 21.668 0.500 -2.465 1.00 0.00 C ATOM 837 C LEU A 52 23.199 0.345 -2.482 1.00 0.00 C ATOM 838 O LEU A 52 23.890 0.966 -3.305 1.00 0.00 O ATOM 839 CB LEU A 52 21.180 1.461 -1.333 1.00 0.00 C ATOM 840 CG LEU A 52 21.396 3.000 -1.523 1.00 0.00 C ATOM 841 CD1 LEU A 52 22.848 3.451 -1.276 1.00 0.00 C ATOM 842 CD2 LEU A 52 20.894 3.464 -2.899 1.00 0.00 C ATOM 0 H LEU A 52 20.606 -0.922 -1.355 1.00 0.00 H new ATOM 0 HA LEU A 52 21.375 0.932 -3.422 1.00 0.00 H new ATOM 0 HB2 LEU A 52 20.113 1.290 -1.189 1.00 0.00 H new ATOM 0 HB3 LEU A 52 21.678 1.167 -0.409 1.00 0.00 H new ATOM 0 HG LEU A 52 20.797 3.487 -0.753 1.00 0.00 H new ATOM 0 HD11 LEU A 52 22.925 4.528 -1.425 1.00 0.00 H new ATOM 0 HD12 LEU A 52 23.137 3.205 -0.254 1.00 0.00 H new ATOM 0 HD13 LEU A 52 23.511 2.940 -1.974 1.00 0.00 H new ATOM 0 HD21 LEU A 52 21.057 4.537 -3.003 1.00 0.00 H new ATOM 0 HD22 LEU A 52 21.439 2.937 -3.682 1.00 0.00 H new ATOM 0 HD23 LEU A 52 19.829 3.248 -2.990 1.00 0.00 H new ATOM 854 N GLN A 53 23.712 -0.503 -1.571 1.00 0.00 N ATOM 855 CA GLN A 53 25.150 -0.834 -1.508 1.00 0.00 C ATOM 856 C GLN A 53 25.594 -1.542 -2.799 1.00 0.00 C ATOM 857 O GLN A 53 26.710 -1.321 -3.274 1.00 0.00 O ATOM 858 CB GLN A 53 25.468 -1.731 -0.276 1.00 0.00 C ATOM 859 CG GLN A 53 26.951 -2.175 -0.179 1.00 0.00 C ATOM 860 CD GLN A 53 27.285 -2.999 1.065 1.00 0.00 C ATOM 861 OE1 GLN A 53 27.229 -4.222 1.046 1.00 0.00 O ATOM 862 NE2 GLN A 53 27.595 -2.329 2.161 1.00 0.00 N ATOM 0 H GLN A 53 23.148 -0.975 -0.864 1.00 0.00 H new ATOM 0 HA GLN A 53 25.702 0.100 -1.404 1.00 0.00 H new ATOM 0 HB2 GLN A 53 25.202 -1.189 0.632 1.00 0.00 H new ATOM 0 HB3 GLN A 53 24.836 -2.619 -0.314 1.00 0.00 H new ATOM 0 HG2 GLN A 53 27.201 -2.759 -1.065 1.00 0.00 H new ATOM 0 HG3 GLN A 53 27.585 -1.288 -0.193 1.00 0.00 H new ATOM 0 HE21 GLN A 53 27.633 -1.310 2.142 1.00 0.00 H new ATOM 0 HE22 GLN A 53 27.797 -2.831 3.026 1.00 0.00 H new ATOM 871 N GLN A 54 24.699 -2.385 -3.362 1.00 0.00 N ATOM 872 CA GLN A 54 24.984 -3.140 -4.593 1.00 0.00 C ATOM 873 C GLN A 54 25.199 -2.166 -5.765 1.00 0.00 C ATOM 874 O GLN A 54 26.176 -2.293 -6.494 1.00 0.00 O ATOM 875 CB GLN A 54 23.864 -4.169 -4.927 1.00 0.00 C ATOM 876 CG GLN A 54 23.666 -5.272 -3.861 1.00 0.00 C ATOM 877 CD GLN A 54 24.922 -6.115 -3.580 1.00 0.00 C ATOM 878 OE1 GLN A 54 25.752 -6.342 -4.462 1.00 0.00 O ATOM 879 NE2 GLN A 54 25.070 -6.586 -2.346 1.00 0.00 N ATOM 0 H GLN A 54 23.770 -2.557 -2.977 1.00 0.00 H new ATOM 0 HA GLN A 54 25.897 -3.713 -4.428 1.00 0.00 H new ATOM 0 HB2 GLN A 54 22.923 -3.634 -5.056 1.00 0.00 H new ATOM 0 HB3 GLN A 54 24.096 -4.642 -5.882 1.00 0.00 H new ATOM 0 HG2 GLN A 54 23.339 -4.807 -2.931 1.00 0.00 H new ATOM 0 HG3 GLN A 54 22.863 -5.934 -4.185 1.00 0.00 H new ATOM 0 HE21 GLN A 54 24.367 -6.383 -1.635 1.00 0.00 H new ATOM 0 HE22 GLN A 54 25.886 -7.151 -2.110 1.00 0.00 H new ATOM 888 N HIS A 55 24.295 -1.170 -5.892 1.00 0.00 N ATOM 889 CA HIS A 55 24.413 -0.067 -6.886 1.00 0.00 C ATOM 890 C HIS A 55 25.798 0.624 -6.796 1.00 0.00 C ATOM 891 O HIS A 55 26.428 0.911 -7.823 1.00 0.00 O ATOM 892 CB HIS A 55 23.265 0.960 -6.657 1.00 0.00 C ATOM 893 CG HIS A 55 23.422 2.277 -7.384 1.00 0.00 C ATOM 894 ND1 HIS A 55 23.624 3.470 -6.727 1.00 0.00 N ATOM 895 CD2 HIS A 55 23.393 2.586 -8.706 1.00 0.00 C ATOM 896 CE1 HIS A 55 23.703 4.451 -7.606 1.00 0.00 C ATOM 897 NE2 HIS A 55 23.572 3.943 -8.812 1.00 0.00 N ATOM 0 H HIS A 55 23.460 -1.103 -5.310 1.00 0.00 H new ATOM 0 HA HIS A 55 24.325 -0.486 -7.888 1.00 0.00 H new ATOM 0 HB2 HIS A 55 22.324 0.503 -6.965 1.00 0.00 H new ATOM 0 HB3 HIS A 55 23.187 1.161 -5.588 1.00 0.00 H new ATOM 0 HD2 HIS A 55 23.255 1.893 -9.523 1.00 0.00 H new ATOM 0 HE1 HIS A 55 23.850 5.495 -7.374 1.00 0.00 H new ATOM 0 HE2 HIS A 55 23.599 4.471 -9.684 1.00 0.00 H new ATOM 906 N LYS A 56 26.252 0.856 -5.554 1.00 0.00 N ATOM 907 CA LYS A 56 27.534 1.522 -5.263 1.00 0.00 C ATOM 908 C LYS A 56 28.745 0.665 -5.714 1.00 0.00 C ATOM 909 O LYS A 56 29.597 1.148 -6.468 1.00 0.00 O ATOM 910 CB LYS A 56 27.610 1.848 -3.741 1.00 0.00 C ATOM 911 CG LYS A 56 28.951 2.450 -3.254 1.00 0.00 C ATOM 912 CD LYS A 56 28.915 2.868 -1.760 1.00 0.00 C ATOM 913 CE LYS A 56 30.284 3.352 -1.244 1.00 0.00 C ATOM 914 NZ LYS A 56 30.215 3.882 0.144 1.00 0.00 N ATOM 0 H LYS A 56 25.737 0.585 -4.717 1.00 0.00 H new ATOM 0 HA LYS A 56 27.581 2.450 -5.833 1.00 0.00 H new ATOM 0 HB2 LYS A 56 26.809 2.545 -3.496 1.00 0.00 H new ATOM 0 HB3 LYS A 56 27.418 0.933 -3.181 1.00 0.00 H new ATOM 0 HG2 LYS A 56 29.747 1.721 -3.403 1.00 0.00 H new ATOM 0 HG3 LYS A 56 29.197 3.319 -3.864 1.00 0.00 H new ATOM 0 HD2 LYS A 56 28.180 3.662 -1.627 1.00 0.00 H new ATOM 0 HD3 LYS A 56 28.583 2.022 -1.158 1.00 0.00 H new ATOM 0 HE2 LYS A 56 30.994 2.526 -1.279 1.00 0.00 H new ATOM 0 HE3 LYS A 56 30.665 4.129 -1.907 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 31.161 4.194 0.444 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 29.558 4.688 0.176 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 29.878 3.135 0.784 1.00 0.00 H new ATOM 928 N LEU A 57 28.789 -0.616 -5.279 1.00 0.00 N ATOM 929 CA LEU A 57 29.963 -1.502 -5.498 1.00 0.00 C ATOM 930 C LEU A 57 30.088 -1.959 -6.965 1.00 0.00 C ATOM 931 O LEU A 57 31.195 -2.252 -7.430 1.00 0.00 O ATOM 932 CB LEU A 57 29.967 -2.705 -4.489 1.00 0.00 C ATOM 933 CG LEU A 57 28.703 -3.642 -4.418 1.00 0.00 C ATOM 934 CD1 LEU A 57 28.602 -4.626 -5.606 1.00 0.00 C ATOM 935 CD2 LEU A 57 28.646 -4.403 -3.069 1.00 0.00 C ATOM 0 H LEU A 57 28.024 -1.063 -4.773 1.00 0.00 H new ATOM 0 HA LEU A 57 30.856 -0.911 -5.293 1.00 0.00 H new ATOM 0 HB2 LEU A 57 30.828 -3.330 -4.725 1.00 0.00 H new ATOM 0 HB3 LEU A 57 30.132 -2.298 -3.491 1.00 0.00 H new ATOM 0 HG LEU A 57 27.837 -2.984 -4.488 1.00 0.00 H new ATOM 0 HD11 LEU A 57 27.709 -5.241 -5.494 1.00 0.00 H new ATOM 0 HD12 LEU A 57 28.542 -4.065 -6.539 1.00 0.00 H new ATOM 0 HD13 LEU A 57 29.484 -5.267 -5.624 1.00 0.00 H new ATOM 0 HD21 LEU A 57 27.763 -5.042 -3.049 1.00 0.00 H new ATOM 0 HD22 LEU A 57 29.540 -5.016 -2.959 1.00 0.00 H new ATOM 0 HD23 LEU A 57 28.594 -3.687 -2.249 1.00 0.00 H new ATOM 947 N LYS A 58 28.945 -2.018 -7.687 1.00 0.00 N ATOM 948 CA LYS A 58 28.931 -2.324 -9.133 1.00 0.00 C ATOM 949 C LYS A 58 29.622 -1.199 -9.908 1.00 0.00 C ATOM 950 O LYS A 58 30.515 -1.454 -10.714 1.00 0.00 O ATOM 951 CB LYS A 58 27.481 -2.529 -9.658 1.00 0.00 C ATOM 952 CG LYS A 58 26.768 -3.780 -9.088 1.00 0.00 C ATOM 953 CD LYS A 58 25.271 -3.857 -9.478 1.00 0.00 C ATOM 954 CE LYS A 58 24.535 -5.016 -8.773 1.00 0.00 C ATOM 955 NZ LYS A 58 25.134 -6.342 -9.087 1.00 0.00 N ATOM 0 H LYS A 58 28.020 -1.857 -7.289 1.00 0.00 H new ATOM 0 HA LYS A 58 29.474 -3.257 -9.288 1.00 0.00 H new ATOM 0 HB2 LYS A 58 26.890 -1.646 -9.414 1.00 0.00 H new ATOM 0 HB3 LYS A 58 27.508 -2.604 -10.745 1.00 0.00 H new ATOM 0 HG2 LYS A 58 27.277 -4.675 -9.445 1.00 0.00 H new ATOM 0 HG3 LYS A 58 26.854 -3.777 -8.001 1.00 0.00 H new ATOM 0 HD2 LYS A 58 24.784 -2.915 -9.226 1.00 0.00 H new ATOM 0 HD3 LYS A 58 25.186 -3.980 -10.558 1.00 0.00 H new ATOM 0 HE2 LYS A 58 24.559 -4.856 -7.695 1.00 0.00 H new ATOM 0 HE3 LYS A 58 23.487 -5.013 -9.073 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 24.595 -7.089 -8.604 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 25.104 -6.502 -10.114 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 26.122 -6.362 -8.762 1.00 0.00 H new ATOM 969 N MET A 59 29.223 0.042 -9.589 1.00 0.00 N ATOM 970 CA MET A 59 29.753 1.262 -10.226 1.00 0.00 C ATOM 971 C MET A 59 31.245 1.471 -9.881 1.00 0.00 C ATOM 972 O MET A 59 32.032 1.917 -10.718 1.00 0.00 O ATOM 973 CB MET A 59 28.913 2.482 -9.769 1.00 0.00 C ATOM 974 CG MET A 59 29.287 3.817 -10.433 1.00 0.00 C ATOM 975 SD MET A 59 28.330 5.204 -9.782 1.00 0.00 S ATOM 976 CE MET A 59 26.645 4.713 -10.171 1.00 0.00 C ATOM 0 H MET A 59 28.518 0.231 -8.876 1.00 0.00 H new ATOM 0 HA MET A 59 29.680 1.154 -11.308 1.00 0.00 H new ATOM 0 HB2 MET A 59 27.862 2.276 -9.971 1.00 0.00 H new ATOM 0 HB3 MET A 59 29.015 2.590 -8.689 1.00 0.00 H new ATOM 0 HG2 MET A 59 30.349 4.010 -10.282 1.00 0.00 H new ATOM 0 HG3 MET A 59 29.127 3.742 -11.509 1.00 0.00 H new ATOM 0 HE1 MET A 59 25.989 5.581 -10.108 1.00 0.00 H new ATOM 0 HE2 MET A 59 26.609 4.304 -11.181 1.00 0.00 H new ATOM 0 HE3 MET A 59 26.314 3.956 -9.461 1.00 0.00 H new ATOM 986 N GLU A 60 31.604 1.112 -8.643 1.00 0.00 N ATOM 987 CA GLU A 60 32.968 1.263 -8.103 1.00 0.00 C ATOM 988 C GLU A 60 33.965 0.325 -8.818 1.00 0.00 C ATOM 989 O GLU A 60 35.035 0.762 -9.268 1.00 0.00 O ATOM 990 CB GLU A 60 32.936 0.968 -6.575 1.00 0.00 C ATOM 991 CG GLU A 60 34.282 1.120 -5.835 1.00 0.00 C ATOM 992 CD GLU A 60 34.929 2.507 -5.997 1.00 0.00 C ATOM 993 OE1 GLU A 60 34.257 3.529 -5.719 1.00 0.00 O ATOM 994 OE2 GLU A 60 36.114 2.587 -6.370 1.00 0.00 O ATOM 0 H GLU A 60 30.950 0.703 -7.976 1.00 0.00 H new ATOM 0 HA GLU A 60 33.308 2.284 -8.276 1.00 0.00 H new ATOM 0 HB2 GLU A 60 32.210 1.635 -6.110 1.00 0.00 H new ATOM 0 HB3 GLU A 60 32.574 -0.050 -6.428 1.00 0.00 H new ATOM 0 HG2 GLU A 60 34.126 0.924 -4.774 1.00 0.00 H new ATOM 0 HG3 GLU A 60 34.974 0.362 -6.201 1.00 0.00 H new ATOM 1001 N LYS A 61 33.571 -0.960 -8.945 1.00 0.00 N ATOM 1002 CA LYS A 61 34.435 -2.028 -9.494 1.00 0.00 C ATOM 1003 C LYS A 61 34.752 -1.758 -10.986 1.00 0.00 C ATOM 1004 O LYS A 61 35.890 -1.939 -11.428 1.00 0.00 O ATOM 1005 CB LYS A 61 33.746 -3.430 -9.305 1.00 0.00 C ATOM 1006 CG LYS A 61 32.745 -3.820 -10.424 1.00 0.00 C ATOM 1007 CD LYS A 61 31.713 -4.890 -10.031 1.00 0.00 C ATOM 1008 CE LYS A 61 30.827 -5.302 -11.226 1.00 0.00 C ATOM 1009 NZ LYS A 61 30.305 -4.129 -11.991 1.00 0.00 N ATOM 0 H LYS A 61 32.645 -1.287 -8.670 1.00 0.00 H new ATOM 0 HA LYS A 61 35.379 -2.034 -8.949 1.00 0.00 H new ATOM 0 HB2 LYS A 61 34.521 -4.195 -9.247 1.00 0.00 H new ATOM 0 HB3 LYS A 61 33.221 -3.435 -8.350 1.00 0.00 H new ATOM 0 HG2 LYS A 61 32.213 -2.924 -10.743 1.00 0.00 H new ATOM 0 HG3 LYS A 61 33.308 -4.179 -11.285 1.00 0.00 H new ATOM 0 HD2 LYS A 61 32.230 -5.768 -9.643 1.00 0.00 H new ATOM 0 HD3 LYS A 61 31.084 -4.509 -9.227 1.00 0.00 H new ATOM 0 HE2 LYS A 61 31.403 -5.940 -11.896 1.00 0.00 H new ATOM 0 HE3 LYS A 61 29.988 -5.896 -10.863 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 29.354 -4.346 -12.353 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 30.256 -3.300 -11.365 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 30.941 -3.924 -12.788 1.00 0.00 H new ATOM 1023 N GLU A 62 33.728 -1.272 -11.732 1.00 0.00 N ATOM 1024 CA GLU A 62 33.807 -1.090 -13.197 1.00 0.00 C ATOM 1025 C GLU A 62 34.531 0.213 -13.542 1.00 0.00 C ATOM 1026 O GLU A 62 35.179 0.302 -14.591 1.00 0.00 O ATOM 1027 CB GLU A 62 32.386 -1.126 -13.830 1.00 0.00 C ATOM 1028 CG GLU A 62 31.432 0.002 -13.387 1.00 0.00 C ATOM 1029 CD GLU A 62 29.996 -0.165 -13.916 1.00 0.00 C ATOM 1030 OE1 GLU A 62 29.266 -1.064 -13.422 1.00 0.00 O ATOM 1031 OE2 GLU A 62 29.591 0.574 -14.842 1.00 0.00 O ATOM 0 H GLU A 62 32.830 -0.998 -11.334 1.00 0.00 H new ATOM 0 HA GLU A 62 34.384 -1.914 -13.616 1.00 0.00 H new ATOM 0 HB2 GLU A 62 32.489 -1.085 -14.914 1.00 0.00 H new ATOM 0 HB3 GLU A 62 31.924 -2.084 -13.589 1.00 0.00 H new ATOM 0 HG2 GLU A 62 31.407 0.039 -12.298 1.00 0.00 H new ATOM 0 HG3 GLU A 62 31.828 0.958 -13.730 1.00 0.00 H new ATOM 1038 N ARG A 63 34.431 1.208 -12.636 1.00 0.00 N ATOM 1039 CA ARG A 63 35.065 2.521 -12.817 1.00 0.00 C ATOM 1040 C ARG A 63 36.591 2.368 -12.782 1.00 0.00 C ATOM 1041 O ARG A 63 37.290 2.849 -13.665 1.00 0.00 O ATOM 1042 CB ARG A 63 34.611 3.514 -11.717 1.00 0.00 C ATOM 1043 CG ARG A 63 35.059 4.973 -11.963 1.00 0.00 C ATOM 1044 CD ARG A 63 34.788 5.894 -10.754 1.00 0.00 C ATOM 1045 NE ARG A 63 33.375 5.852 -10.307 1.00 0.00 N ATOM 1046 CZ ARG A 63 32.950 5.453 -9.092 1.00 0.00 C ATOM 1047 NH1 ARG A 63 33.807 4.975 -8.198 1.00 0.00 N ATOM 1048 NH2 ARG A 63 31.661 5.537 -8.782 1.00 0.00 N ATOM 0 H ARG A 63 33.910 1.120 -11.764 1.00 0.00 H new ATOM 0 HA ARG A 63 34.759 2.920 -13.784 1.00 0.00 H new ATOM 0 HB2 ARG A 63 33.524 3.486 -11.643 1.00 0.00 H new ATOM 0 HB3 ARG A 63 35.004 3.181 -10.757 1.00 0.00 H new ATOM 0 HG2 ARG A 63 36.124 4.987 -12.193 1.00 0.00 H new ATOM 0 HG3 ARG A 63 34.539 5.366 -12.837 1.00 0.00 H new ATOM 0 HD2 ARG A 63 35.435 5.601 -9.927 1.00 0.00 H new ATOM 0 HD3 ARG A 63 35.051 6.919 -11.017 1.00 0.00 H new ATOM 0 HE ARG A 63 32.665 6.150 -10.975 1.00 0.00 H new ATOM 0 HH11 ARG A 63 34.798 4.907 -8.428 1.00 0.00 H new ATOM 0 HH12 ARG A 63 33.474 4.676 -7.281 1.00 0.00 H new ATOM 0 HH21 ARG A 63 30.995 5.903 -9.463 1.00 0.00 H new ATOM 0 HH22 ARG A 63 31.337 5.236 -7.863 1.00 0.00 H new ATOM 1062 N ASN A 64 37.091 1.668 -11.752 1.00 0.00 N ATOM 1063 CA ASN A 64 38.529 1.406 -11.591 1.00 0.00 C ATOM 1064 C ASN A 64 39.044 0.478 -12.703 1.00 0.00 C ATOM 1065 O ASN A 64 40.119 0.714 -13.245 1.00 0.00 O ATOM 1066 CB ASN A 64 38.826 0.821 -10.191 1.00 0.00 C ATOM 1067 CG ASN A 64 38.711 1.864 -9.078 1.00 0.00 C ATOM 1068 OD1 ASN A 64 39.012 3.043 -9.278 1.00 0.00 O ATOM 1069 ND2 ASN A 64 38.276 1.446 -7.905 1.00 0.00 N ATOM 0 H ASN A 64 36.514 1.270 -11.011 1.00 0.00 H new ATOM 0 HA ASN A 64 39.060 2.354 -11.677 1.00 0.00 H new ATOM 0 HB2 ASN A 64 38.134 0.003 -9.989 1.00 0.00 H new ATOM 0 HB3 ASN A 64 39.831 0.398 -10.184 1.00 0.00 H new ATOM 0 HD21 ASN A 64 38.181 2.105 -7.132 1.00 0.00 H new ATOM 0 HD22 ASN A 64 38.035 0.464 -7.771 1.00 0.00 H new