USER MOD reduce.3.24.130724 H: found=0, std=0, add=547, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 548 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 819 GLN : amide:sc= -0.849 K(o=-8.9,f=-11) USER MOD Set 1.2: A 850 ASN :FLIP amide:sc= -8.03! C(o=-11!,f=-8.9!) USER MOD Single : A 782 THR OG1 : rot 180:sc= 0 USER MOD Single : A 787 LYS NZ :NH3+ 170:sc=-0.00667 (180deg=-0.12) USER MOD Single : A 790 ASN :FLIP amide:sc= -0.102 F(o=-1.7!,f=-0.1) USER MOD Single : A 796 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 799 ASN : amide:sc= -0.0187 X(o=-0.019,f=-0.38) USER MOD Single : A 800 SER OG : rot 69:sc= 1.25 USER MOD Single : A 801 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0218) USER MOD Single : A 814 THR OG1 : rot -4:sc= 1.06 USER MOD Single : A 815 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 817 LYS NZ :NH3+ -119:sc= 0 (180deg=-1.18) USER MOD Single : A 818 TYR OH : rot 180:sc= -0.128 USER MOD Single : A 830 SER OG : rot 180:sc= 0 USER MOD Single : A 835 ASN :FLIP amide:sc= -0.0714 F(o=-1.6!,f=-0.071) USER MOD Single : A 838 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 840 MET CE :methyl 136:sc= -5.05! (180deg=-6.3!) USER MOD Single : A 844 ASN :FLIP amide:sc= -0.698 F(o=-2.2!,f=-0.7) USER MOD Single : A 845 ASN : amide:sc= 0.874 K(o=0.87,f=-0.023) USER MOD Single : A 847 LYS NZ :NH3+ -152:sc= 0 (180deg=-0.044) USER MOD Single : A 854 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 14 N GLU A 779 -7.433 -11.239 -0.081 1.00 0.78 N ATOM 15 CA GLU A 779 -7.559 -10.347 -1.235 1.00 0.85 C ATOM 16 C GLU A 779 -6.274 -9.567 -1.475 1.00 0.75 C ATOM 17 O GLU A 779 -5.723 -8.943 -0.562 1.00 1.17 O ATOM 18 CB GLU A 779 -8.746 -9.387 -1.075 1.00 1.60 C ATOM 19 CG GLU A 779 -8.947 -8.859 0.340 1.00 1.95 C ATOM 20 CD GLU A 779 -10.080 -7.863 0.435 1.00 2.62 C ATOM 21 OE1 GLU A 779 -10.517 -7.350 -0.614 1.00 3.25 O ATOM 22 OE2 GLU A 779 -10.531 -7.575 1.562 1.00 2.92 O ATOM 0 HA GLU A 779 -7.745 -10.974 -2.107 1.00 0.85 H new ATOM 0 HB2 GLU A 779 -8.606 -8.541 -1.748 1.00 1.60 H new ATOM 0 HB3 GLU A 779 -9.655 -9.898 -1.391 1.00 1.60 H new ATOM 0 HG2 GLU A 779 -9.146 -9.695 1.011 1.00 1.95 H new ATOM 0 HG3 GLU A 779 -8.025 -8.388 0.682 1.00 1.95 H new ATOM 29 N ILE A 780 -5.780 -9.663 -2.700 1.00 0.62 N ATOM 30 CA ILE A 780 -4.537 -9.025 -3.085 1.00 0.43 C ATOM 31 C ILE A 780 -4.804 -7.823 -3.987 1.00 0.37 C ATOM 32 O ILE A 780 -5.743 -7.816 -4.785 1.00 0.49 O ATOM 33 CB ILE A 780 -3.579 -10.025 -3.786 1.00 0.45 C ATOM 34 CG1 ILE A 780 -2.250 -9.355 -4.162 1.00 0.75 C ATOM 35 CG2 ILE A 780 -4.233 -10.640 -5.014 1.00 0.74 C ATOM 36 CD1 ILE A 780 -1.391 -8.985 -2.970 1.00 0.51 C ATOM 0 H ILE A 780 -6.231 -10.185 -3.452 1.00 0.62 H new ATOM 0 HA ILE A 780 -4.050 -8.677 -2.174 1.00 0.43 H new ATOM 0 HB ILE A 780 -3.365 -10.824 -3.076 1.00 0.45 H new ATOM 0 HG12 ILE A 780 -1.686 -10.026 -4.809 1.00 0.75 H new ATOM 0 HG13 ILE A 780 -2.459 -8.455 -4.740 1.00 0.75 H new ATOM 0 HG21 ILE A 780 -3.539 -11.336 -5.485 1.00 0.74 H new ATOM 0 HG22 ILE A 780 -5.136 -11.173 -4.717 1.00 0.74 H new ATOM 0 HG23 ILE A 780 -4.493 -9.852 -5.721 1.00 0.74 H new ATOM 0 HD11 ILE A 780 -0.470 -8.517 -3.317 1.00 0.51 H new ATOM 0 HD12 ILE A 780 -1.935 -8.288 -2.332 1.00 0.51 H new ATOM 0 HD13 ILE A 780 -1.150 -9.884 -2.402 1.00 0.51 H new ATOM 48 N PHE A 781 -4.024 -6.786 -3.775 1.00 0.28 N ATOM 49 CA PHE A 781 -4.146 -5.537 -4.507 1.00 0.26 C ATOM 50 C PHE A 781 -2.770 -5.133 -5.024 1.00 0.22 C ATOM 51 O PHE A 781 -1.763 -5.469 -4.409 1.00 0.21 O ATOM 52 CB PHE A 781 -4.742 -4.455 -3.595 1.00 0.29 C ATOM 53 CG PHE A 781 -4.951 -3.127 -4.264 1.00 0.34 C ATOM 54 CD1 PHE A 781 -5.533 -3.049 -5.517 1.00 0.41 C ATOM 55 CD2 PHE A 781 -4.557 -1.959 -3.638 1.00 0.37 C ATOM 56 CE1 PHE A 781 -5.712 -1.829 -6.132 1.00 0.50 C ATOM 57 CE2 PHE A 781 -4.732 -0.738 -4.249 1.00 0.44 C ATOM 58 CZ PHE A 781 -5.308 -0.673 -5.496 1.00 0.52 C ATOM 0 H PHE A 781 -3.276 -6.783 -3.081 1.00 0.28 H new ATOM 0 HA PHE A 781 -4.817 -5.660 -5.357 1.00 0.26 H new ATOM 0 HB2 PHE A 781 -5.698 -4.808 -3.209 1.00 0.29 H new ATOM 0 HB3 PHE A 781 -4.084 -4.317 -2.737 1.00 0.29 H new ATOM 0 HD1 PHE A 781 -5.850 -3.952 -6.017 1.00 0.41 H new ATOM 0 HD2 PHE A 781 -4.106 -2.005 -2.658 1.00 0.37 H new ATOM 0 HE1 PHE A 781 -6.168 -1.778 -7.110 1.00 0.50 H new ATOM 0 HE2 PHE A 781 -4.418 0.167 -3.750 1.00 0.44 H new ATOM 0 HZ PHE A 781 -5.444 0.284 -5.978 1.00 0.52 H new ATOM 68 N THR A 782 -2.715 -4.512 -6.193 1.00 0.23 N ATOM 69 CA THR A 782 -1.439 -4.169 -6.809 1.00 0.23 C ATOM 70 C THR A 782 -1.411 -2.684 -7.154 1.00 0.23 C ATOM 71 O THR A 782 -2.390 -2.133 -7.663 1.00 0.25 O ATOM 72 CB THR A 782 -1.184 -4.997 -8.091 1.00 0.29 C ATOM 73 OG1 THR A 782 -2.177 -4.703 -9.085 1.00 1.39 O ATOM 74 CG2 THR A 782 -1.207 -6.488 -7.796 1.00 1.34 C ATOM 0 H THR A 782 -3.535 -4.236 -6.733 1.00 0.23 H new ATOM 0 HA THR A 782 -0.653 -4.400 -6.091 1.00 0.23 H new ATOM 0 HB THR A 782 -0.197 -4.724 -8.465 1.00 0.29 H new ATOM 0 HG1 THR A 782 -2.001 -5.233 -9.890 1.00 1.39 H new ATOM 0 HG21 THR A 782 -1.025 -7.044 -8.716 1.00 1.34 H new ATOM 0 HG22 THR A 782 -0.432 -6.727 -7.068 1.00 1.34 H new ATOM 0 HG23 THR A 782 -2.181 -6.764 -7.392 1.00 1.34 H new ATOM 82 N LEU A 783 -0.373 -2.014 -6.680 1.00 0.22 N ATOM 83 CA LEU A 783 -0.291 -0.566 -6.753 1.00 0.21 C ATOM 84 C LEU A 783 1.168 -0.130 -6.840 1.00 0.21 C ATOM 85 O LEU A 783 2.049 -0.813 -6.329 1.00 0.23 O ATOM 86 CB LEU A 783 -0.972 0.044 -5.522 1.00 0.26 C ATOM 87 CG LEU A 783 -1.300 1.532 -5.620 1.00 0.35 C ATOM 88 CD1 LEU A 783 -2.185 1.803 -6.826 1.00 0.83 C ATOM 89 CD2 LEU A 783 -1.986 2.010 -4.348 1.00 0.61 C ATOM 0 H LEU A 783 0.432 -2.456 -6.236 1.00 0.22 H new ATOM 0 HA LEU A 783 -0.804 -0.214 -7.648 1.00 0.21 H new ATOM 0 HB2 LEU A 783 -1.896 -0.502 -5.332 1.00 0.26 H new ATOM 0 HB3 LEU A 783 -0.327 -0.111 -4.657 1.00 0.26 H new ATOM 0 HG LEU A 783 -0.367 2.082 -5.742 1.00 0.35 H new ATOM 0 HD11 LEU A 783 -2.409 2.868 -6.881 1.00 0.83 H new ATOM 0 HD12 LEU A 783 -1.667 1.494 -7.734 1.00 0.83 H new ATOM 0 HD13 LEU A 783 -3.114 1.241 -6.729 1.00 0.83 H new ATOM 0 HD21 LEU A 783 -2.213 3.073 -4.434 1.00 0.61 H new ATOM 0 HD22 LEU A 783 -2.911 1.452 -4.202 1.00 0.61 H new ATOM 0 HD23 LEU A 783 -1.326 1.848 -3.496 1.00 0.61 H new ATOM 101 N LEU A 784 1.444 0.958 -7.540 1.00 0.20 N ATOM 102 CA LEU A 784 2.818 1.417 -7.697 1.00 0.22 C ATOM 103 C LEU A 784 2.934 2.869 -7.254 1.00 0.21 C ATOM 104 O LEU A 784 2.080 3.699 -7.565 1.00 0.23 O ATOM 105 CB LEU A 784 3.296 1.273 -9.149 1.00 0.29 C ATOM 106 CG LEU A 784 3.561 -0.160 -9.626 1.00 0.91 C ATOM 107 CD1 LEU A 784 2.270 -0.856 -10.028 1.00 1.53 C ATOM 108 CD2 LEU A 784 4.550 -0.156 -10.782 1.00 1.45 C ATOM 0 H LEU A 784 0.744 1.536 -8.005 1.00 0.20 H new ATOM 0 HA LEU A 784 3.455 0.793 -7.070 1.00 0.22 H new ATOM 0 HB2 LEU A 784 2.549 1.721 -9.804 1.00 0.29 H new ATOM 0 HB3 LEU A 784 4.212 1.851 -9.269 1.00 0.29 H new ATOM 0 HG LEU A 784 3.994 -0.718 -8.796 1.00 0.91 H new ATOM 0 HD11 LEU A 784 2.492 -1.870 -10.361 1.00 1.53 H new ATOM 0 HD12 LEU A 784 1.596 -0.895 -9.172 1.00 1.53 H new ATOM 0 HD13 LEU A 784 1.796 -0.303 -10.839 1.00 1.53 H new ATOM 0 HD21 LEU A 784 4.729 -1.180 -11.111 1.00 1.45 H new ATOM 0 HD22 LEU A 784 4.141 0.425 -11.609 1.00 1.45 H new ATOM 0 HD23 LEU A 784 5.489 0.290 -10.456 1.00 1.45 H new ATOM 120 N VAL A 785 3.872 3.096 -6.344 1.00 0.22 N ATOM 121 CA VAL A 785 3.987 4.365 -5.630 1.00 0.25 C ATOM 122 C VAL A 785 4.515 5.504 -6.506 1.00 0.34 C ATOM 123 O VAL A 785 5.705 5.822 -6.503 1.00 0.79 O ATOM 124 CB VAL A 785 4.877 4.199 -4.382 1.00 0.28 C ATOM 125 CG1 VAL A 785 4.165 3.335 -3.360 1.00 0.95 C ATOM 126 CG2 VAL A 785 6.220 3.579 -4.743 1.00 1.10 C ATOM 0 H VAL A 785 4.576 2.407 -6.079 1.00 0.22 H new ATOM 0 HA VAL A 785 2.977 4.643 -5.329 1.00 0.25 H new ATOM 0 HB VAL A 785 5.064 5.186 -3.959 1.00 0.28 H new ATOM 0 HG11 VAL A 785 4.796 3.219 -2.479 1.00 0.95 H new ATOM 0 HG12 VAL A 785 3.226 3.809 -3.074 1.00 0.95 H new ATOM 0 HG13 VAL A 785 3.960 2.355 -3.791 1.00 0.95 H new ATOM 0 HG21 VAL A 785 6.826 3.474 -3.843 1.00 1.10 H new ATOM 0 HG22 VAL A 785 6.060 2.597 -5.189 1.00 1.10 H new ATOM 0 HG23 VAL A 785 6.737 4.221 -5.456 1.00 1.10 H new ATOM 136 N GLU A 786 3.606 6.173 -7.190 1.00 0.69 N ATOM 137 CA GLU A 786 3.967 7.325 -7.997 1.00 0.81 C ATOM 138 C GLU A 786 4.265 8.534 -7.113 1.00 0.87 C ATOM 139 O GLU A 786 3.604 8.745 -6.097 1.00 1.56 O ATOM 140 CB GLU A 786 2.860 7.655 -9.000 1.00 0.99 C ATOM 141 CG GLU A 786 1.508 7.925 -8.363 1.00 1.51 C ATOM 142 CD GLU A 786 0.446 8.308 -9.375 1.00 2.26 C ATOM 143 OE1 GLU A 786 0.750 8.356 -10.585 1.00 2.59 O ATOM 144 OE2 GLU A 786 -0.698 8.579 -8.960 1.00 3.06 O ATOM 0 H GLU A 786 2.613 5.940 -7.204 1.00 0.69 H new ATOM 0 HA GLU A 786 4.870 7.076 -8.554 1.00 0.81 H new ATOM 0 HB2 GLU A 786 3.158 8.529 -9.579 1.00 0.99 H new ATOM 0 HB3 GLU A 786 2.761 6.826 -9.701 1.00 0.99 H new ATOM 0 HG2 GLU A 786 1.183 7.037 -7.821 1.00 1.51 H new ATOM 0 HG3 GLU A 786 1.610 8.726 -7.630 1.00 1.51 H new ATOM 151 N LYS A 787 5.289 9.294 -7.513 1.00 0.91 N ATOM 152 CA LYS A 787 5.737 10.519 -6.830 1.00 1.01 C ATOM 153 C LYS A 787 5.866 10.358 -5.308 1.00 0.96 C ATOM 154 O LYS A 787 5.786 11.345 -4.573 1.00 1.58 O ATOM 155 CB LYS A 787 4.825 11.715 -7.168 1.00 1.17 C ATOM 156 CG LYS A 787 3.409 11.617 -6.621 1.00 1.21 C ATOM 157 CD LYS A 787 2.583 12.834 -6.996 1.00 1.35 C ATOM 158 CE LYS A 787 1.162 12.732 -6.467 1.00 1.27 C ATOM 159 NZ LYS A 787 1.115 12.720 -4.981 1.00 1.80 N ATOM 0 H LYS A 787 5.844 9.072 -8.339 1.00 0.91 H new ATOM 0 HA LYS A 787 6.739 10.718 -7.210 1.00 1.01 H new ATOM 0 HB2 LYS A 787 5.286 12.624 -6.782 1.00 1.17 H new ATOM 0 HB3 LYS A 787 4.774 11.819 -8.252 1.00 1.17 H new ATOM 0 HG2 LYS A 787 2.930 10.717 -7.007 1.00 1.21 H new ATOM 0 HG3 LYS A 787 3.443 11.519 -5.536 1.00 1.21 H new ATOM 0 HD2 LYS A 787 3.056 13.732 -6.598 1.00 1.35 H new ATOM 0 HD3 LYS A 787 2.561 12.939 -8.081 1.00 1.35 H new ATOM 0 HE2 LYS A 787 0.576 13.572 -6.840 1.00 1.27 H new ATOM 0 HE3 LYS A 787 0.698 11.824 -6.851 1.00 1.27 H new ATOM 0 HZ1 LYS A 787 0.130 12.820 -4.664 1.00 1.80 H new ATOM 0 HZ2 LYS A 787 1.502 11.821 -4.629 1.00 1.80 H new ATOM 0 HZ3 LYS A 787 1.680 13.510 -4.609 1.00 1.80 H new ATOM 173 N VAL A 788 6.220 9.148 -4.871 1.00 0.66 N ATOM 174 CA VAL A 788 6.507 8.861 -3.458 1.00 0.61 C ATOM 175 C VAL A 788 5.409 9.376 -2.517 1.00 0.70 C ATOM 176 O VAL A 788 5.440 10.520 -2.054 1.00 1.70 O ATOM 177 CB VAL A 788 7.864 9.444 -3.024 1.00 0.70 C ATOM 178 CG1 VAL A 788 8.230 8.953 -1.635 1.00 0.87 C ATOM 179 CG2 VAL A 788 8.951 9.087 -4.026 1.00 1.21 C ATOM 0 H VAL A 788 6.317 8.338 -5.483 1.00 0.66 H new ATOM 0 HA VAL A 788 6.542 7.774 -3.379 1.00 0.61 H new ATOM 0 HB VAL A 788 7.778 10.530 -2.994 1.00 0.70 H new ATOM 0 HG11 VAL A 788 9.192 9.374 -1.342 1.00 0.87 H new ATOM 0 HG12 VAL A 788 7.465 9.267 -0.925 1.00 0.87 H new ATOM 0 HG13 VAL A 788 8.296 7.865 -1.639 1.00 0.87 H new ATOM 0 HG21 VAL A 788 9.901 9.510 -3.698 1.00 1.21 H new ATOM 0 HG22 VAL A 788 9.041 8.003 -4.095 1.00 1.21 H new ATOM 0 HG23 VAL A 788 8.692 9.492 -5.004 1.00 1.21 H new ATOM 189 N TRP A 789 4.438 8.523 -2.255 1.00 0.50 N ATOM 190 CA TRP A 789 3.300 8.870 -1.409 1.00 0.33 C ATOM 191 C TRP A 789 3.686 9.060 0.059 1.00 0.29 C ATOM 192 O TRP A 789 4.400 8.242 0.634 1.00 0.34 O ATOM 193 CB TRP A 789 2.247 7.781 -1.512 1.00 0.32 C ATOM 194 CG TRP A 789 1.591 7.724 -2.848 1.00 0.34 C ATOM 195 CD1 TRP A 789 1.283 8.779 -3.655 1.00 0.39 C ATOM 196 CD2 TRP A 789 1.176 6.550 -3.543 1.00 0.34 C ATOM 197 NE1 TRP A 789 0.667 8.332 -4.794 1.00 0.42 N ATOM 198 CE2 TRP A 789 0.598 6.966 -4.751 1.00 0.39 C ATOM 199 CE3 TRP A 789 1.229 5.183 -3.257 1.00 0.34 C ATOM 200 CZ2 TRP A 789 0.076 6.068 -5.667 1.00 0.44 C ATOM 201 CZ3 TRP A 789 0.713 4.292 -4.173 1.00 0.40 C ATOM 202 CH2 TRP A 789 0.143 4.739 -5.366 1.00 0.44 C ATOM 0 H TRP A 789 4.410 7.571 -2.619 1.00 0.50 H new ATOM 0 HA TRP A 789 2.912 9.823 -1.767 1.00 0.33 H new ATOM 0 HB2 TRP A 789 2.709 6.817 -1.300 1.00 0.32 H new ATOM 0 HB3 TRP A 789 1.487 7.946 -0.748 1.00 0.32 H new ATOM 0 HD1 TRP A 789 1.494 9.814 -3.430 1.00 0.39 H new ATOM 0 HE1 TRP A 789 0.317 8.921 -5.550 1.00 0.42 H new ATOM 0 HE3 TRP A 789 1.667 4.831 -2.334 1.00 0.34 H new ATOM 0 HZ2 TRP A 789 -0.370 6.409 -6.590 1.00 0.44 H new ATOM 0 HZ3 TRP A 789 0.750 3.233 -3.965 1.00 0.40 H new ATOM 0 HH2 TRP A 789 -0.253 4.018 -6.065 1.00 0.44 H new ATOM 213 N ASN A 790 3.084 10.065 0.692 1.00 0.29 N ATOM 214 CA ASN A 790 3.275 10.316 2.123 1.00 0.32 C ATOM 215 C ASN A 790 2.282 9.488 2.953 1.00 0.37 C ATOM 216 O ASN A 790 1.696 9.982 3.916 1.00 0.82 O ATOM 217 CB ASN A 790 3.098 11.815 2.414 1.00 0.39 C ATOM 218 CG ASN A 790 3.639 12.252 3.769 1.00 1.20 C ATOM 219 OD1 ASN A 790 4.313 11.356 4.474 1.00 2.06 O flip ATOM 220 ND2 ASN A 790 3.461 13.402 4.171 1.00 1.79 N flip ATOM 0 H ASN A 790 2.455 10.724 0.234 1.00 0.29 H new ATOM 0 HA ASN A 790 4.285 10.016 2.403 1.00 0.32 H new ATOM 0 HB2 ASN A 790 3.598 12.388 1.633 1.00 0.39 H new ATOM 0 HB3 ASN A 790 2.038 12.062 2.361 1.00 0.39 H new ATOM 0 HD21 ASN A 790 2.937 14.066 3.601 1.00 1.79 H new ATOM 0 HD22 ASN A 790 3.838 13.691 5.074 1.00 1.79 H new ATOM 227 N PHE A 791 2.104 8.227 2.553 1.00 0.30 N ATOM 228 CA PHE A 791 1.207 7.270 3.222 1.00 0.25 C ATOM 229 C PHE A 791 -0.263 7.628 3.030 1.00 0.23 C ATOM 230 O PHE A 791 -1.032 6.812 2.537 1.00 0.21 O ATOM 231 CB PHE A 791 1.538 7.138 4.714 1.00 0.28 C ATOM 232 CG PHE A 791 0.675 6.145 5.445 1.00 0.30 C ATOM 233 CD1 PHE A 791 0.421 4.895 4.904 1.00 0.30 C ATOM 234 CD2 PHE A 791 0.121 6.463 6.675 1.00 0.42 C ATOM 235 CE1 PHE A 791 -0.370 3.983 5.574 1.00 0.36 C ATOM 236 CE2 PHE A 791 -0.671 5.554 7.349 1.00 0.47 C ATOM 237 CZ PHE A 791 -0.916 4.313 6.799 1.00 0.42 C ATOM 0 H PHE A 791 2.584 7.832 1.744 1.00 0.30 H new ATOM 0 HA PHE A 791 1.375 6.303 2.747 1.00 0.25 H new ATOM 0 HB2 PHE A 791 2.582 6.844 4.820 1.00 0.28 H new ATOM 0 HB3 PHE A 791 1.432 8.114 5.187 1.00 0.28 H new ATOM 0 HD1 PHE A 791 0.847 4.631 3.947 1.00 0.30 H new ATOM 0 HD2 PHE A 791 0.311 7.433 7.111 1.00 0.42 H new ATOM 0 HE1 PHE A 791 -0.562 3.013 5.141 1.00 0.36 H new ATOM 0 HE2 PHE A 791 -1.098 5.815 8.306 1.00 0.47 H new ATOM 0 HZ PHE A 791 -1.534 3.601 7.325 1.00 0.42 H new ATOM 247 N ASP A 792 -0.646 8.844 3.383 1.00 0.26 N ATOM 248 CA ASP A 792 -2.026 9.286 3.211 1.00 0.29 C ATOM 249 C ASP A 792 -2.399 9.241 1.740 1.00 0.25 C ATOM 250 O ASP A 792 -3.451 8.737 1.367 1.00 0.26 O ATOM 251 CB ASP A 792 -2.226 10.708 3.739 1.00 0.38 C ATOM 252 CG ASP A 792 -2.017 10.828 5.235 1.00 1.13 C ATOM 253 OD1 ASP A 792 -1.606 9.840 5.873 1.00 1.74 O ATOM 254 OD2 ASP A 792 -2.258 11.923 5.781 1.00 1.86 O ATOM 0 H ASP A 792 -0.025 9.543 3.790 1.00 0.26 H new ATOM 0 HA ASP A 792 -2.667 8.614 3.781 1.00 0.29 H new ATOM 0 HB2 ASP A 792 -1.535 11.378 3.228 1.00 0.38 H new ATOM 0 HB3 ASP A 792 -3.234 11.041 3.492 1.00 0.38 H new ATOM 259 N ASP A 793 -1.465 9.675 0.905 1.00 0.24 N ATOM 260 CA ASP A 793 -1.635 9.635 -0.541 1.00 0.23 C ATOM 261 C ASP A 793 -1.801 8.200 -1.007 1.00 0.19 C ATOM 262 O ASP A 793 -2.618 7.902 -1.875 1.00 0.18 O ATOM 263 CB ASP A 793 -0.421 10.251 -1.240 1.00 0.28 C ATOM 264 CG ASP A 793 -0.114 11.656 -0.775 1.00 0.75 C ATOM 265 OD1 ASP A 793 0.482 11.808 0.314 1.00 1.36 O ATOM 266 OD2 ASP A 793 -0.476 12.614 -1.487 1.00 1.16 O ATOM 0 H ASP A 793 -0.572 10.063 1.209 1.00 0.24 H new ATOM 0 HA ASP A 793 -2.526 10.209 -0.796 1.00 0.23 H new ATOM 0 HB2 ASP A 793 0.450 9.619 -1.065 1.00 0.28 H new ATOM 0 HB3 ASP A 793 -0.596 10.262 -2.316 1.00 0.28 H new ATOM 271 N LEU A 794 -1.029 7.317 -0.389 1.00 0.18 N ATOM 272 CA LEU A 794 -1.068 5.896 -0.684 1.00 0.17 C ATOM 273 C LEU A 794 -2.407 5.287 -0.255 1.00 0.16 C ATOM 274 O LEU A 794 -3.052 4.597 -1.038 1.00 0.16 O ATOM 275 CB LEU A 794 0.128 5.211 0.005 1.00 0.19 C ATOM 276 CG LEU A 794 -0.060 3.749 0.411 1.00 0.19 C ATOM 277 CD1 LEU A 794 -0.148 2.847 -0.813 1.00 0.22 C ATOM 278 CD2 LEU A 794 1.075 3.304 1.316 1.00 0.22 C ATOM 0 H LEU A 794 -0.356 7.570 0.334 1.00 0.18 H new ATOM 0 HA LEU A 794 -0.986 5.738 -1.759 1.00 0.17 H new ATOM 0 HB2 LEU A 794 0.986 5.271 -0.664 1.00 0.19 H new ATOM 0 HB3 LEU A 794 0.380 5.783 0.898 1.00 0.19 H new ATOM 0 HG LEU A 794 -0.999 3.667 0.958 1.00 0.19 H new ATOM 0 HD11 LEU A 794 -0.282 1.813 -0.494 1.00 0.22 H new ATOM 0 HD12 LEU A 794 -0.996 3.150 -1.428 1.00 0.22 H new ATOM 0 HD13 LEU A 794 0.770 2.932 -1.394 1.00 0.22 H new ATOM 0 HD21 LEU A 794 0.928 2.261 1.597 1.00 0.22 H new ATOM 0 HD22 LEU A 794 2.023 3.408 0.788 1.00 0.22 H new ATOM 0 HD23 LEU A 794 1.089 3.923 2.213 1.00 0.22 H new ATOM 290 N ILE A 795 -2.861 5.621 0.951 1.00 0.18 N ATOM 291 CA ILE A 795 -4.154 5.148 1.449 1.00 0.20 C ATOM 292 C ILE A 795 -5.294 5.631 0.557 1.00 0.19 C ATOM 293 O ILE A 795 -6.138 4.840 0.125 1.00 0.20 O ATOM 294 CB ILE A 795 -4.403 5.610 2.905 1.00 0.28 C ATOM 295 CG1 ILE A 795 -3.407 4.937 3.854 1.00 0.51 C ATOM 296 CG2 ILE A 795 -5.838 5.316 3.336 1.00 0.51 C ATOM 297 CD1 ILE A 795 -3.505 3.425 3.868 1.00 0.48 C ATOM 0 H ILE A 795 -2.353 6.218 1.603 1.00 0.18 H new ATOM 0 HA ILE A 795 -4.125 4.059 1.430 1.00 0.20 H new ATOM 0 HB ILE A 795 -4.254 6.689 2.950 1.00 0.28 H new ATOM 0 HG12 ILE A 795 -2.395 5.224 3.568 1.00 0.51 H new ATOM 0 HG13 ILE A 795 -3.571 5.312 4.864 1.00 0.51 H new ATOM 0 HG21 ILE A 795 -5.985 5.651 4.363 1.00 0.51 H new ATOM 0 HG22 ILE A 795 -6.530 5.843 2.680 1.00 0.51 H new ATOM 0 HG23 ILE A 795 -6.024 4.244 3.274 1.00 0.51 H new ATOM 0 HD11 ILE A 795 -2.769 3.019 4.563 1.00 0.48 H new ATOM 0 HD12 ILE A 795 -4.505 3.128 4.184 1.00 0.48 H new ATOM 0 HD13 ILE A 795 -3.311 3.039 2.867 1.00 0.48 H new ATOM 309 N MET A 796 -5.296 6.924 0.256 1.00 0.22 N ATOM 310 CA MET A 796 -6.302 7.515 -0.612 1.00 0.26 C ATOM 311 C MET A 796 -6.284 6.863 -1.991 1.00 0.22 C ATOM 312 O MET A 796 -7.336 6.550 -2.546 1.00 0.23 O ATOM 313 CB MET A 796 -6.073 9.020 -0.730 1.00 0.38 C ATOM 314 CG MET A 796 -6.705 9.829 0.395 1.00 0.93 C ATOM 315 SD MET A 796 -6.329 9.194 2.042 1.00 2.03 S ATOM 316 CE MET A 796 -7.166 10.402 3.065 1.00 2.69 C ATOM 0 H MET A 796 -4.604 7.587 0.605 1.00 0.22 H new ATOM 0 HA MET A 796 -7.283 7.340 -0.170 1.00 0.26 H new ATOM 0 HB2 MET A 796 -5.001 9.215 -0.746 1.00 0.38 H new ATOM 0 HB3 MET A 796 -6.474 9.365 -1.683 1.00 0.38 H new ATOM 0 HG2 MET A 796 -6.362 10.861 0.326 1.00 0.93 H new ATOM 0 HG3 MET A 796 -7.786 9.843 0.258 1.00 0.93 H new ATOM 0 HE1 MET A 796 -7.027 10.148 4.116 1.00 2.69 H new ATOM 0 HE2 MET A 796 -6.751 11.391 2.873 1.00 2.69 H new ATOM 0 HE3 MET A 796 -8.230 10.403 2.830 1.00 2.69 H new ATOM 326 N ALA A 797 -5.084 6.598 -2.506 1.00 0.21 N ATOM 327 CA ALA A 797 -4.928 5.920 -3.790 1.00 0.22 C ATOM 328 C ALA A 797 -5.499 4.509 -3.733 1.00 0.21 C ATOM 329 O ALA A 797 -6.205 4.075 -4.648 1.00 0.26 O ATOM 330 CB ALA A 797 -3.463 5.882 -4.198 1.00 0.27 C ATOM 0 H ALA A 797 -4.204 6.844 -2.052 1.00 0.21 H new ATOM 0 HA ALA A 797 -5.484 6.483 -4.539 1.00 0.22 H new ATOM 0 HB1 ALA A 797 -3.365 5.373 -5.157 1.00 0.27 H new ATOM 0 HB2 ALA A 797 -3.084 6.900 -4.287 1.00 0.27 H new ATOM 0 HB3 ALA A 797 -2.889 5.346 -3.443 1.00 0.27 H new ATOM 336 N ILE A 798 -5.229 3.818 -2.629 1.00 0.20 N ATOM 337 CA ILE A 798 -5.765 2.482 -2.407 1.00 0.26 C ATOM 338 C ILE A 798 -7.286 2.502 -2.475 1.00 0.27 C ATOM 339 O ILE A 798 -7.892 1.723 -3.208 1.00 0.33 O ATOM 340 CB ILE A 798 -5.326 1.906 -1.040 1.00 0.31 C ATOM 341 CG1 ILE A 798 -3.822 1.625 -1.030 1.00 0.32 C ATOM 342 CG2 ILE A 798 -6.098 0.635 -0.721 1.00 0.43 C ATOM 343 CD1 ILE A 798 -3.294 1.168 0.315 1.00 0.67 C ATOM 0 H ILE A 798 -4.639 4.165 -1.872 1.00 0.20 H new ATOM 0 HA ILE A 798 -5.367 1.842 -3.194 1.00 0.26 H new ATOM 0 HB ILE A 798 -5.546 2.649 -0.274 1.00 0.31 H new ATOM 0 HG12 ILE A 798 -3.600 0.862 -1.776 1.00 0.32 H new ATOM 0 HG13 ILE A 798 -3.291 2.528 -1.330 1.00 0.32 H new ATOM 0 HG21 ILE A 798 -5.775 0.246 0.244 1.00 0.43 H new ATOM 0 HG22 ILE A 798 -7.165 0.857 -0.684 1.00 0.43 H new ATOM 0 HG23 ILE A 798 -5.909 -0.109 -1.494 1.00 0.43 H new ATOM 0 HD11 ILE A 798 -2.221 0.989 0.243 1.00 0.67 H new ATOM 0 HD12 ILE A 798 -3.484 1.939 1.061 1.00 0.67 H new ATOM 0 HD13 ILE A 798 -3.797 0.247 0.609 1.00 0.67 H new ATOM 355 N ASN A 799 -7.890 3.433 -1.743 1.00 0.27 N ATOM 356 CA ASN A 799 -9.342 3.573 -1.740 1.00 0.33 C ATOM 357 C ASN A 799 -9.852 4.011 -3.107 1.00 0.31 C ATOM 358 O ASN A 799 -10.882 3.539 -3.561 1.00 0.40 O ATOM 359 CB ASN A 799 -9.812 4.564 -0.672 1.00 0.40 C ATOM 360 CG ASN A 799 -9.739 3.997 0.731 1.00 0.55 C ATOM 361 OD1 ASN A 799 -10.178 2.878 0.990 1.00 1.21 O ATOM 362 ND2 ASN A 799 -9.217 4.780 1.660 1.00 0.70 N ATOM 0 H ASN A 799 -7.399 4.099 -1.147 1.00 0.27 H new ATOM 0 HA ASN A 799 -9.755 2.592 -1.504 1.00 0.33 H new ATOM 0 HB2 ASN A 799 -9.202 5.466 -0.726 1.00 0.40 H new ATOM 0 HB3 ASN A 799 -10.839 4.861 -0.886 1.00 0.40 H new ATOM 0 HD21 ASN A 799 -9.169 4.461 2.628 1.00 0.70 H new ATOM 0 HD22 ASN A 799 -8.862 5.703 1.409 1.00 0.70 H new ATOM 369 N SER A 800 -9.112 4.890 -3.778 1.00 0.30 N ATOM 370 CA SER A 800 -9.495 5.329 -5.114 1.00 0.35 C ATOM 371 C SER A 800 -9.695 4.117 -6.020 1.00 0.33 C ATOM 372 O SER A 800 -10.711 3.994 -6.705 1.00 0.41 O ATOM 373 CB SER A 800 -8.433 6.264 -5.707 1.00 0.44 C ATOM 374 OG SER A 800 -8.251 7.417 -4.899 1.00 1.29 O ATOM 0 H SER A 800 -8.252 5.308 -3.422 1.00 0.30 H new ATOM 0 HA SER A 800 -10.432 5.881 -5.042 1.00 0.35 H new ATOM 0 HB2 SER A 800 -7.487 5.730 -5.801 1.00 0.44 H new ATOM 0 HB3 SER A 800 -8.730 6.565 -6.712 1.00 0.44 H new ATOM 0 HG SER A 800 -7.826 7.160 -4.054 1.00 1.29 H new ATOM 380 N LYS A 801 -8.750 3.191 -5.959 1.00 0.29 N ATOM 381 CA LYS A 801 -8.857 1.941 -6.695 1.00 0.36 C ATOM 382 C LYS A 801 -9.958 1.035 -6.134 1.00 0.43 C ATOM 383 O LYS A 801 -10.832 0.579 -6.876 1.00 0.58 O ATOM 384 CB LYS A 801 -7.521 1.212 -6.672 1.00 0.43 C ATOM 385 CG LYS A 801 -6.430 1.901 -7.476 1.00 0.86 C ATOM 386 CD LYS A 801 -6.679 1.778 -8.968 1.00 1.06 C ATOM 387 CE LYS A 801 -5.510 2.315 -9.775 1.00 1.13 C ATOM 388 NZ LYS A 801 -5.322 3.779 -9.584 1.00 1.95 N ATOM 0 H LYS A 801 -7.898 3.282 -5.406 1.00 0.29 H new ATOM 0 HA LYS A 801 -9.127 2.185 -7.723 1.00 0.36 H new ATOM 0 HB2 LYS A 801 -7.190 1.113 -5.638 1.00 0.43 H new ATOM 0 HB3 LYS A 801 -7.662 0.203 -7.059 1.00 0.43 H new ATOM 0 HG2 LYS A 801 -6.382 2.954 -7.199 1.00 0.86 H new ATOM 0 HG3 LYS A 801 -5.463 1.463 -7.230 1.00 0.86 H new ATOM 0 HD2 LYS A 801 -6.849 0.732 -9.224 1.00 1.06 H new ATOM 0 HD3 LYS A 801 -7.585 2.323 -9.232 1.00 1.06 H new ATOM 0 HE2 LYS A 801 -4.599 1.792 -9.484 1.00 1.13 H new ATOM 0 HE3 LYS A 801 -5.674 2.106 -10.832 1.00 1.13 H new ATOM 0 HZ1 LYS A 801 -4.558 4.115 -10.204 1.00 1.95 H new ATOM 0 HZ2 LYS A 801 -6.204 4.276 -9.821 1.00 1.95 H new ATOM 0 HZ3 LYS A 801 -5.073 3.971 -8.593 1.00 1.95 H new ATOM 402 N ILE A 802 -9.869 0.716 -4.846 1.00 0.39 N ATOM 403 CA ILE A 802 -10.809 -0.209 -4.216 1.00 0.52 C ATOM 404 C ILE A 802 -12.179 0.431 -4.020 1.00 0.70 C ATOM 405 O ILE A 802 -12.343 1.309 -3.176 1.00 1.56 O ATOM 406 CB ILE A 802 -10.294 -0.706 -2.845 1.00 0.54 C ATOM 407 CG1 ILE A 802 -8.928 -1.386 -2.996 1.00 0.64 C ATOM 408 CG2 ILE A 802 -11.299 -1.665 -2.211 1.00 0.71 C ATOM 409 CD1 ILE A 802 -8.383 -1.954 -1.704 1.00 0.71 C ATOM 0 H ILE A 802 -9.155 1.084 -4.217 1.00 0.39 H new ATOM 0 HA ILE A 802 -10.899 -1.058 -4.894 1.00 0.52 H new ATOM 0 HB ILE A 802 -10.179 0.157 -2.189 1.00 0.54 H new ATOM 0 HG12 ILE A 802 -9.011 -2.189 -3.729 1.00 0.64 H new ATOM 0 HG13 ILE A 802 -8.215 -0.664 -3.394 1.00 0.64 H new ATOM 0 HG21 ILE A 802 -10.920 -2.004 -1.247 1.00 0.71 H new ATOM 0 HG22 ILE A 802 -12.250 -1.152 -2.067 1.00 0.71 H new ATOM 0 HG23 ILE A 802 -11.446 -2.524 -2.866 1.00 0.71 H new ATOM 0 HD11 ILE A 802 -7.415 -2.419 -1.891 1.00 0.71 H new ATOM 0 HD12 ILE A 802 -8.266 -1.152 -0.975 1.00 0.71 H new ATOM 0 HD13 ILE A 802 -9.075 -2.701 -1.315 1.00 0.71 H new ATOM 550 N PRO A 812 -9.118 1.154 4.308 1.00 0.88 N ATOM 551 CA PRO A 812 -9.009 -0.247 3.888 1.00 0.80 C ATOM 552 C PRO A 812 -8.884 -1.202 5.074 1.00 0.77 C ATOM 553 O PRO A 812 -7.907 -1.944 5.183 1.00 0.82 O ATOM 554 CB PRO A 812 -7.731 -0.280 3.031 1.00 0.77 C ATOM 555 CG PRO A 812 -7.360 1.150 2.803 1.00 0.75 C ATOM 556 CD PRO A 812 -7.911 1.912 3.971 1.00 0.82 C ATOM 0 HA PRO A 812 -9.899 -0.575 3.351 1.00 0.80 H new ATOM 0 HB2 PRO A 812 -6.931 -0.815 3.542 1.00 0.77 H new ATOM 0 HB3 PRO A 812 -7.906 -0.794 2.086 1.00 0.77 H new ATOM 0 HG2 PRO A 812 -6.278 1.266 2.737 1.00 0.75 H new ATOM 0 HG3 PRO A 812 -7.778 1.517 1.866 1.00 0.75 H new ATOM 0 HD2 PRO A 812 -7.207 1.944 4.803 1.00 0.82 H new ATOM 0 HD3 PRO A 812 -8.141 2.945 3.709 1.00 0.82 H new ATOM 564 N ILE A 813 -9.837 -1.106 6.004 1.00 0.87 N ATOM 565 CA ILE A 813 -9.856 -1.934 7.216 1.00 0.96 C ATOM 566 C ILE A 813 -8.693 -1.563 8.152 1.00 0.96 C ATOM 567 O ILE A 813 -8.533 -2.137 9.226 1.00 1.64 O ATOM 568 CB ILE A 813 -9.806 -3.447 6.855 1.00 1.06 C ATOM 569 CG1 ILE A 813 -10.881 -3.782 5.812 1.00 1.46 C ATOM 570 CG2 ILE A 813 -9.993 -4.324 8.085 1.00 1.22 C ATOM 571 CD1 ILE A 813 -12.298 -3.508 6.280 1.00 1.67 C ATOM 0 H ILE A 813 -10.618 -0.453 5.940 1.00 0.87 H new ATOM 0 HA ILE A 813 -10.791 -1.739 7.740 1.00 0.96 H new ATOM 0 HB ILE A 813 -8.819 -3.652 6.439 1.00 1.06 H new ATOM 0 HG12 ILE A 813 -10.689 -3.204 4.908 1.00 1.46 H new ATOM 0 HG13 ILE A 813 -10.795 -4.834 5.541 1.00 1.46 H new ATOM 0 HG21 ILE A 813 -9.952 -5.373 7.793 1.00 1.22 H new ATOM 0 HG22 ILE A 813 -9.201 -4.116 8.804 1.00 1.22 H new ATOM 0 HG23 ILE A 813 -10.960 -4.111 8.540 1.00 1.22 H new ATOM 0 HD11 ILE A 813 -13.000 -3.770 5.488 1.00 1.67 H new ATOM 0 HD12 ILE A 813 -12.511 -4.106 7.166 1.00 1.67 H new ATOM 0 HD13 ILE A 813 -12.403 -2.451 6.523 1.00 1.67 H new ATOM 583 N THR A 814 -7.853 -0.628 7.690 1.00 0.83 N ATOM 584 CA THR A 814 -6.634 -0.187 8.387 1.00 0.84 C ATOM 585 C THR A 814 -5.666 -1.349 8.618 1.00 0.71 C ATOM 586 O THR A 814 -4.638 -1.198 9.273 1.00 1.08 O ATOM 587 CB THR A 814 -6.922 0.533 9.731 1.00 1.10 C ATOM 588 OG1 THR A 814 -7.487 -0.367 10.691 1.00 1.03 O ATOM 589 CG2 THR A 814 -7.870 1.702 9.525 1.00 1.90 C ATOM 0 H THR A 814 -8.003 -0.146 6.804 1.00 0.83 H new ATOM 0 HA THR A 814 -6.168 0.541 7.722 1.00 0.84 H new ATOM 0 HB THR A 814 -5.969 0.902 10.110 1.00 1.10 H new ATOM 0 HG1 THR A 814 -7.640 -1.239 10.271 1.00 1.03 H new ATOM 0 HG21 THR A 814 -8.057 2.191 10.481 1.00 1.90 H new ATOM 0 HG22 THR A 814 -7.423 2.416 8.833 1.00 1.90 H new ATOM 0 HG23 THR A 814 -8.811 1.339 9.113 1.00 1.90 H new ATOM 597 N LYS A 815 -5.967 -2.488 8.010 1.00 0.61 N ATOM 598 CA LYS A 815 -5.121 -3.665 8.112 1.00 0.82 C ATOM 599 C LYS A 815 -4.330 -3.846 6.833 1.00 0.88 C ATOM 600 O LYS A 815 -4.278 -4.936 6.272 1.00 1.68 O ATOM 601 CB LYS A 815 -5.967 -4.915 8.379 1.00 1.16 C ATOM 602 CG LYS A 815 -6.695 -4.915 9.720 1.00 1.29 C ATOM 603 CD LYS A 815 -5.729 -4.910 10.896 1.00 1.45 C ATOM 604 CE LYS A 815 -5.390 -3.496 11.343 1.00 1.74 C ATOM 605 NZ LYS A 815 -4.312 -3.475 12.365 1.00 2.52 N ATOM 0 H LYS A 815 -6.800 -2.620 7.436 1.00 0.61 H new ATOM 0 HA LYS A 815 -4.432 -3.524 8.945 1.00 0.82 H new ATOM 0 HB2 LYS A 815 -6.703 -5.017 7.581 1.00 1.16 H new ATOM 0 HB3 LYS A 815 -5.321 -5.792 8.331 1.00 1.16 H new ATOM 0 HG2 LYS A 815 -7.343 -4.041 9.780 1.00 1.29 H new ATOM 0 HG3 LYS A 815 -7.338 -5.793 9.783 1.00 1.29 H new ATOM 0 HD2 LYS A 815 -6.168 -5.459 11.729 1.00 1.45 H new ATOM 0 HD3 LYS A 815 -4.814 -5.432 10.617 1.00 1.45 H new ATOM 0 HE2 LYS A 815 -5.081 -2.908 10.479 1.00 1.74 H new ATOM 0 HE3 LYS A 815 -6.283 -3.021 11.749 1.00 1.74 H new ATOM 0 HZ1 LYS A 815 -4.114 -2.492 12.640 1.00 2.52 H new ATOM 0 HZ2 LYS A 815 -4.616 -4.014 13.201 1.00 2.52 H new ATOM 0 HZ3 LYS A 815 -3.451 -3.904 11.970 1.00 2.52 H new ATOM 619 N ILE A 816 -3.799 -2.751 6.321 1.00 0.43 N ATOM 620 CA ILE A 816 -3.080 -2.797 5.068 1.00 0.34 C ATOM 621 C ILE A 816 -1.749 -3.511 5.220 1.00 0.30 C ATOM 622 O ILE A 816 -0.970 -3.250 6.144 1.00 0.33 O ATOM 623 CB ILE A 816 -2.853 -1.410 4.430 1.00 0.39 C ATOM 624 CG1 ILE A 816 -2.078 -0.459 5.361 1.00 0.63 C ATOM 625 CG2 ILE A 816 -4.186 -0.794 4.017 1.00 0.55 C ATOM 626 CD1 ILE A 816 -2.898 0.142 6.486 1.00 1.06 C ATOM 0 H ILE A 816 -3.853 -1.828 6.751 1.00 0.43 H new ATOM 0 HA ILE A 816 -3.723 -3.359 4.391 1.00 0.34 H new ATOM 0 HB ILE A 816 -2.238 -1.556 3.542 1.00 0.39 H new ATOM 0 HG12 ILE A 816 -1.238 -1.002 5.794 1.00 0.63 H new ATOM 0 HG13 ILE A 816 -1.660 0.351 4.763 1.00 0.63 H new ATOM 0 HG21 ILE A 816 -4.011 0.184 3.568 1.00 0.55 H new ATOM 0 HG22 ILE A 816 -4.678 -1.443 3.292 1.00 0.55 H new ATOM 0 HG23 ILE A 816 -4.823 -0.682 4.895 1.00 0.55 H new ATOM 0 HD11 ILE A 816 -2.267 0.797 7.087 1.00 1.06 H new ATOM 0 HD12 ILE A 816 -3.723 0.718 6.067 1.00 1.06 H new ATOM 0 HD13 ILE A 816 -3.294 -0.656 7.114 1.00 1.06 H new ATOM 638 N LYS A 817 -1.494 -4.384 4.276 1.00 0.26 N ATOM 639 CA LYS A 817 -0.282 -5.172 4.248 1.00 0.24 C ATOM 640 C LYS A 817 0.342 -4.982 2.885 1.00 0.23 C ATOM 641 O LYS A 817 -0.382 -4.801 1.913 1.00 0.24 O ATOM 642 CB LYS A 817 -0.630 -6.644 4.476 1.00 0.33 C ATOM 643 CG LYS A 817 0.475 -7.466 5.105 1.00 0.74 C ATOM 644 CD LYS A 817 0.009 -8.888 5.336 1.00 0.68 C ATOM 645 CE LYS A 817 1.102 -9.749 5.932 1.00 1.18 C ATOM 646 NZ LYS A 817 1.263 -9.529 7.395 1.00 1.35 N ATOM 0 H LYS A 817 -2.126 -4.570 3.498 1.00 0.26 H new ATOM 0 HA LYS A 817 0.413 -4.862 5.029 1.00 0.24 H new ATOM 0 HB2 LYS A 817 -1.513 -6.700 5.113 1.00 0.33 H new ATOM 0 HB3 LYS A 817 -0.898 -7.092 3.519 1.00 0.33 H new ATOM 0 HG2 LYS A 817 1.352 -7.465 4.457 1.00 0.74 H new ATOM 0 HG3 LYS A 817 0.777 -7.017 6.051 1.00 0.74 H new ATOM 0 HD2 LYS A 817 -0.854 -8.884 6.002 1.00 0.68 H new ATOM 0 HD3 LYS A 817 -0.320 -9.321 4.391 1.00 0.68 H new ATOM 0 HE2 LYS A 817 0.875 -10.799 5.748 1.00 1.18 H new ATOM 0 HE3 LYS A 817 2.045 -9.534 5.429 1.00 1.18 H new ATOM 0 HZ1 LYS A 817 2.223 -9.180 7.590 1.00 1.35 H new ATOM 0 HZ2 LYS A 817 0.567 -8.827 7.719 1.00 1.35 H new ATOM 0 HZ3 LYS A 817 1.111 -10.426 7.900 1.00 1.35 H new ATOM 660 N TYR A 818 1.649 -4.856 2.820 1.00 0.20 N ATOM 661 CA TYR A 818 2.273 -4.462 1.577 1.00 0.19 C ATOM 662 C TYR A 818 3.376 -5.421 1.175 1.00 0.18 C ATOM 663 O TYR A 818 4.039 -6.038 2.013 1.00 0.19 O ATOM 664 CB TYR A 818 2.798 -3.019 1.665 1.00 0.20 C ATOM 665 CG TYR A 818 4.130 -2.849 2.372 1.00 0.20 C ATOM 666 CD1 TYR A 818 4.192 -2.631 3.741 1.00 0.25 C ATOM 667 CD2 TYR A 818 5.323 -2.892 1.661 1.00 0.23 C ATOM 668 CE1 TYR A 818 5.404 -2.457 4.382 1.00 0.27 C ATOM 669 CE2 TYR A 818 6.536 -2.718 2.293 1.00 0.25 C ATOM 670 CZ TYR A 818 6.572 -2.501 3.653 1.00 0.26 C ATOM 671 OH TYR A 818 7.780 -2.327 4.286 1.00 0.30 O ATOM 0 H TYR A 818 2.290 -5.017 3.597 1.00 0.20 H new ATOM 0 HA TYR A 818 1.512 -4.501 0.798 1.00 0.19 H new ATOM 0 HB2 TYR A 818 2.890 -2.622 0.654 1.00 0.20 H new ATOM 0 HB3 TYR A 818 2.054 -2.411 2.179 1.00 0.20 H new ATOM 0 HD1 TYR A 818 3.278 -2.597 4.315 1.00 0.25 H new ATOM 0 HD2 TYR A 818 5.300 -3.065 0.595 1.00 0.23 H new ATOM 0 HE1 TYR A 818 5.435 -2.288 5.448 1.00 0.27 H new ATOM 0 HE2 TYR A 818 7.454 -2.752 1.725 1.00 0.25 H new ATOM 0 HH TYR A 818 8.505 -2.388 3.629 1.00 0.30 H new ATOM 681 N GLN A 819 3.498 -5.596 -0.122 1.00 0.17 N ATOM 682 CA GLN A 819 4.472 -6.495 -0.695 1.00 0.19 C ATOM 683 C GLN A 819 5.273 -5.763 -1.750 1.00 0.19 C ATOM 684 O GLN A 819 4.757 -4.871 -2.417 1.00 0.18 O ATOM 685 CB GLN A 819 3.776 -7.734 -1.287 1.00 0.22 C ATOM 686 CG GLN A 819 4.554 -8.416 -2.407 1.00 0.35 C ATOM 687 CD GLN A 819 4.318 -9.914 -2.469 1.00 0.45 C ATOM 688 OE1 GLN A 819 4.807 -10.659 -1.627 1.00 1.08 O ATOM 689 NE2 GLN A 819 3.580 -10.368 -3.468 1.00 0.90 N ATOM 0 H GLN A 819 2.921 -5.115 -0.812 1.00 0.17 H new ATOM 0 HA GLN A 819 5.152 -6.838 0.085 1.00 0.19 H new ATOM 0 HB2 GLN A 819 3.604 -8.456 -0.488 1.00 0.22 H new ATOM 0 HB3 GLN A 819 2.798 -7.440 -1.667 1.00 0.22 H new ATOM 0 HG2 GLN A 819 4.272 -7.970 -3.361 1.00 0.35 H new ATOM 0 HG3 GLN A 819 5.619 -8.227 -2.269 1.00 0.35 H new ATOM 0 HE21 GLN A 819 3.189 -9.718 -4.150 1.00 0.90 H new ATOM 0 HE22 GLN A 819 3.401 -11.368 -3.557 1.00 0.90 H new ATOM 698 N ASP A 820 6.546 -6.090 -1.840 1.00 0.22 N ATOM 699 CA ASP A 820 7.460 -5.368 -2.703 1.00 0.24 C ATOM 700 C ASP A 820 8.176 -6.335 -3.624 1.00 0.28 C ATOM 701 O ASP A 820 8.379 -7.505 -3.264 1.00 0.38 O ATOM 702 CB ASP A 820 8.482 -4.610 -1.855 1.00 0.31 C ATOM 703 CG ASP A 820 9.373 -5.536 -1.046 1.00 0.96 C ATOM 704 OD1 ASP A 820 10.338 -6.098 -1.612 1.00 1.38 O ATOM 705 OD2 ASP A 820 9.096 -5.730 0.155 1.00 1.73 O ATOM 0 H ASP A 820 6.974 -6.857 -1.322 1.00 0.22 H new ATOM 0 HA ASP A 820 6.894 -4.657 -3.305 1.00 0.24 H new ATOM 0 HB2 ASP A 820 9.102 -3.993 -2.505 1.00 0.31 H new ATOM 0 HB3 ASP A 820 7.958 -3.934 -1.179 1.00 0.31 H new ATOM 710 N GLU A 821 8.363 -5.900 -4.876 1.00 0.28 N ATOM 711 CA GLU A 821 8.955 -6.735 -5.923 1.00 0.38 C ATOM 712 C GLU A 821 8.112 -7.994 -6.133 1.00 0.85 C ATOM 713 O GLU A 821 8.572 -8.985 -6.702 1.00 0.63 O ATOM 714 CB GLU A 821 10.396 -7.100 -5.546 1.00 1.20 C ATOM 715 CG GLU A 821 11.209 -7.686 -6.690 1.00 1.63 C ATOM 716 CD GLU A 821 12.525 -8.276 -6.230 1.00 2.62 C ATOM 717 OE1 GLU A 821 12.804 -8.261 -5.011 1.00 3.38 O ATOM 718 OE2 GLU A 821 13.284 -8.778 -7.084 1.00 3.04 O ATOM 0 H GLU A 821 8.109 -4.963 -5.189 1.00 0.28 H new ATOM 0 HA GLU A 821 8.973 -6.177 -6.859 1.00 0.38 H new ATOM 0 HB2 GLU A 821 10.900 -6.207 -5.176 1.00 1.20 H new ATOM 0 HB3 GLU A 821 10.375 -7.817 -4.725 1.00 1.20 H new ATOM 0 HG2 GLU A 821 10.623 -8.459 -7.188 1.00 1.63 H new ATOM 0 HG3 GLU A 821 11.403 -6.908 -7.428 1.00 1.63 H new ATOM 725 N ASP A 822 6.868 -7.932 -5.661 1.00 1.90 N ATOM 726 CA ASP A 822 5.931 -9.049 -5.748 1.00 2.86 C ATOM 727 C ASP A 822 6.539 -10.324 -5.148 1.00 2.24 C ATOM 728 O ASP A 822 6.411 -11.408 -5.717 1.00 2.49 O ATOM 729 CB ASP A 822 5.531 -9.292 -7.207 1.00 3.96 C ATOM 730 CG ASP A 822 4.256 -10.098 -7.334 1.00 5.04 C ATOM 731 OD1 ASP A 822 3.468 -10.128 -6.365 1.00 5.63 O ATOM 732 OD2 ASP A 822 4.015 -10.674 -8.416 1.00 5.45 O ATOM 0 H ASP A 822 6.482 -7.104 -5.207 1.00 1.90 H new ATOM 0 HA ASP A 822 5.041 -8.792 -5.173 1.00 2.86 H new ATOM 0 HB2 ASP A 822 5.402 -8.333 -7.709 1.00 3.96 H new ATOM 0 HB3 ASP A 822 6.339 -9.814 -7.719 1.00 3.96 H new ATOM 737 N GLY A 823 7.280 -10.179 -4.047 1.00 1.39 N ATOM 738 CA GLY A 823 7.995 -11.322 -3.501 1.00 0.79 C ATOM 739 C GLY A 823 7.982 -11.405 -1.983 1.00 0.74 C ATOM 740 O GLY A 823 8.111 -12.496 -1.424 1.00 0.91 O ATOM 0 H GLY A 823 7.396 -9.306 -3.532 1.00 1.39 H new ATOM 0 HA2 GLY A 823 7.559 -12.235 -3.906 1.00 0.79 H new ATOM 0 HA3 GLY A 823 9.030 -11.284 -3.842 1.00 0.79 H new ATOM 744 N ASP A 824 7.897 -10.269 -1.303 1.00 0.55 N ATOM 745 CA ASP A 824 7.995 -10.253 0.161 1.00 0.53 C ATOM 746 C ASP A 824 6.806 -9.509 0.761 1.00 0.40 C ATOM 747 O ASP A 824 6.273 -8.605 0.131 1.00 0.32 O ATOM 748 CB ASP A 824 9.318 -9.597 0.577 1.00 0.61 C ATOM 749 CG ASP A 824 9.655 -9.792 2.044 1.00 0.97 C ATOM 750 OD1 ASP A 824 8.985 -9.191 2.908 1.00 1.47 O ATOM 751 OD2 ASP A 824 10.600 -10.550 2.347 1.00 1.42 O ATOM 0 H ASP A 824 7.762 -9.353 -1.731 1.00 0.55 H new ATOM 0 HA ASP A 824 7.977 -11.276 0.538 1.00 0.53 H new ATOM 0 HB2 ASP A 824 10.125 -10.007 -0.031 1.00 0.61 H new ATOM 0 HB3 ASP A 824 9.268 -8.529 0.362 1.00 0.61 H new ATOM 756 N PHE A 825 6.338 -9.956 1.927 1.00 0.43 N ATOM 757 CA PHE A 825 5.110 -9.419 2.519 1.00 0.38 C ATOM 758 C PHE A 825 5.349 -8.929 3.942 1.00 0.40 C ATOM 759 O PHE A 825 6.001 -9.590 4.751 1.00 0.47 O ATOM 760 CB PHE A 825 4.014 -10.492 2.542 1.00 0.47 C ATOM 761 CG PHE A 825 2.801 -10.142 1.725 1.00 0.49 C ATOM 762 CD1 PHE A 825 1.773 -9.386 2.266 1.00 0.55 C ATOM 763 CD2 PHE A 825 2.693 -10.558 0.412 1.00 0.91 C ATOM 764 CE1 PHE A 825 0.667 -9.060 1.514 1.00 0.80 C ATOM 765 CE2 PHE A 825 1.588 -10.232 -0.348 1.00 1.16 C ATOM 766 CZ PHE A 825 0.573 -9.482 0.204 1.00 1.04 C ATOM 0 H PHE A 825 6.788 -10.686 2.479 1.00 0.43 H new ATOM 0 HA PHE A 825 4.793 -8.577 1.903 1.00 0.38 H new ATOM 0 HB2 PHE A 825 4.430 -11.430 2.174 1.00 0.47 H new ATOM 0 HB3 PHE A 825 3.708 -10.663 3.574 1.00 0.47 H new ATOM 0 HD1 PHE A 825 1.840 -9.049 3.290 1.00 0.55 H new ATOM 0 HD2 PHE A 825 3.485 -11.147 -0.026 1.00 0.91 H new ATOM 0 HE1 PHE A 825 -0.128 -8.473 1.950 1.00 0.80 H new ATOM 0 HE2 PHE A 825 1.519 -10.564 -1.373 1.00 1.16 H new ATOM 0 HZ PHE A 825 -0.294 -9.225 -0.387 1.00 1.04 H new ATOM 776 N VAL A 826 4.921 -7.702 4.175 1.00 0.35 N ATOM 777 CA VAL A 826 5.156 -6.980 5.417 1.00 0.39 C ATOM 778 C VAL A 826 3.994 -6.012 5.654 1.00 0.31 C ATOM 779 O VAL A 826 3.292 -5.665 4.710 1.00 0.29 O ATOM 780 CB VAL A 826 6.524 -6.248 5.393 1.00 0.52 C ATOM 781 CG1 VAL A 826 6.812 -5.693 4.011 1.00 1.35 C ATOM 782 CG2 VAL A 826 6.594 -5.144 6.436 1.00 0.95 C ATOM 0 H VAL A 826 4.388 -7.165 3.491 1.00 0.35 H new ATOM 0 HA VAL A 826 5.201 -7.686 6.246 1.00 0.39 H new ATOM 0 HB VAL A 826 7.289 -6.983 5.641 1.00 0.52 H new ATOM 0 HG11 VAL A 826 7.776 -5.184 4.017 1.00 1.35 H new ATOM 0 HG12 VAL A 826 6.837 -6.509 3.289 1.00 1.35 H new ATOM 0 HG13 VAL A 826 6.030 -4.986 3.732 1.00 1.35 H new ATOM 0 HG21 VAL A 826 7.568 -4.657 6.386 1.00 0.95 H new ATOM 0 HG22 VAL A 826 5.811 -4.411 6.243 1.00 0.95 H new ATOM 0 HG23 VAL A 826 6.453 -5.572 7.429 1.00 0.95 H new ATOM 792 N VAL A 827 3.654 -5.743 6.905 1.00 0.33 N ATOM 793 CA VAL A 827 2.423 -5.020 7.204 1.00 0.32 C ATOM 794 C VAL A 827 2.721 -3.776 8.029 1.00 0.35 C ATOM 795 O VAL A 827 3.688 -3.741 8.792 1.00 0.40 O ATOM 796 CB VAL A 827 1.432 -5.919 7.982 1.00 0.37 C ATOM 797 CG1 VAL A 827 2.039 -6.387 9.296 1.00 0.98 C ATOM 798 CG2 VAL A 827 0.114 -5.200 8.233 1.00 1.22 C ATOM 0 H VAL A 827 4.204 -6.009 7.722 1.00 0.33 H new ATOM 0 HA VAL A 827 1.972 -4.727 6.256 1.00 0.32 H new ATOM 0 HB VAL A 827 1.228 -6.794 7.365 1.00 0.37 H new ATOM 0 HG11 VAL A 827 1.323 -7.017 9.824 1.00 0.98 H new ATOM 0 HG12 VAL A 827 2.946 -6.958 9.095 1.00 0.98 H new ATOM 0 HG13 VAL A 827 2.284 -5.522 9.912 1.00 0.98 H new ATOM 0 HG21 VAL A 827 -0.561 -5.858 8.781 1.00 1.22 H new ATOM 0 HG22 VAL A 827 0.297 -4.299 8.818 1.00 1.22 H new ATOM 0 HG23 VAL A 827 -0.339 -4.928 7.280 1.00 1.22 H new ATOM 808 N LEU A 828 1.997 -2.704 7.728 1.00 0.34 N ATOM 809 CA LEU A 828 2.286 -1.405 8.308 1.00 0.38 C ATOM 810 C LEU A 828 1.031 -0.774 8.894 1.00 0.44 C ATOM 811 O LEU A 828 -0.083 -1.253 8.681 1.00 0.48 O ATOM 812 CB LEU A 828 2.921 -0.480 7.247 1.00 0.38 C ATOM 813 CG LEU A 828 2.078 -0.192 5.991 1.00 0.39 C ATOM 814 CD1 LEU A 828 1.045 0.895 6.249 1.00 1.03 C ATOM 815 CD2 LEU A 828 2.970 0.209 4.829 1.00 0.96 C ATOM 0 H LEU A 828 1.206 -2.713 7.085 1.00 0.34 H new ATOM 0 HA LEU A 828 2.997 -1.543 9.123 1.00 0.38 H new ATOM 0 HB2 LEU A 828 3.159 0.471 7.723 1.00 0.38 H new ATOM 0 HB3 LEU A 828 3.865 -0.923 6.930 1.00 0.38 H new ATOM 0 HG LEU A 828 1.549 -1.110 5.736 1.00 0.39 H new ATOM 0 HD11 LEU A 828 0.468 1.072 5.341 1.00 1.03 H new ATOM 0 HD12 LEU A 828 0.375 0.578 7.048 1.00 1.03 H new ATOM 0 HD13 LEU A 828 1.550 1.815 6.543 1.00 1.03 H new ATOM 0 HD21 LEU A 828 2.356 0.408 3.951 1.00 0.96 H new ATOM 0 HD22 LEU A 828 3.529 1.107 5.092 1.00 0.96 H new ATOM 0 HD23 LEU A 828 3.666 -0.600 4.609 1.00 0.96 H new ATOM 827 N GLY A 829 1.222 0.339 9.578 1.00 0.53 N ATOM 828 CA GLY A 829 0.110 1.082 10.122 1.00 0.63 C ATOM 829 C GLY A 829 0.551 2.436 10.596 1.00 0.73 C ATOM 830 O GLY A 829 0.026 3.456 10.153 1.00 1.20 O ATOM 0 H GLY A 829 2.138 0.745 9.768 1.00 0.53 H new ATOM 0 HA2 GLY A 829 -0.665 1.192 9.363 1.00 0.63 H new ATOM 0 HA3 GLY A 829 -0.332 0.528 10.950 1.00 0.63 H new ATOM 834 N SER A 830 1.620 2.451 11.366 1.00 0.74 N ATOM 835 CA SER A 830 2.239 3.693 11.770 1.00 0.85 C ATOM 836 C SER A 830 3.171 4.174 10.661 1.00 0.98 C ATOM 837 O SER A 830 3.751 3.360 9.930 1.00 1.93 O ATOM 838 CB SER A 830 3.003 3.507 13.084 1.00 0.89 C ATOM 839 OG SER A 830 3.337 4.756 13.671 1.00 1.58 O ATOM 0 H SER A 830 2.078 1.613 11.725 1.00 0.74 H new ATOM 0 HA SER A 830 1.469 4.446 11.937 1.00 0.85 H new ATOM 0 HB2 SER A 830 2.397 2.927 13.780 1.00 0.89 H new ATOM 0 HB3 SER A 830 3.912 2.935 12.900 1.00 0.89 H new ATOM 0 HG SER A 830 3.822 4.604 14.509 1.00 1.58 H new ATOM 845 N ASP A 831 3.239 5.490 10.486 1.00 0.62 N ATOM 846 CA ASP A 831 4.070 6.110 9.450 1.00 0.62 C ATOM 847 C ASP A 831 5.561 5.913 9.743 1.00 0.58 C ATOM 848 O ASP A 831 6.280 6.858 10.074 1.00 0.97 O ATOM 849 CB ASP A 831 3.762 7.605 9.339 1.00 0.86 C ATOM 850 CG ASP A 831 4.485 8.264 8.178 1.00 1.20 C ATOM 851 OD1 ASP A 831 4.865 7.554 7.222 1.00 1.79 O ATOM 852 OD2 ASP A 831 4.664 9.500 8.210 1.00 1.74 O ATOM 0 H ASP A 831 2.722 6.159 11.056 1.00 0.62 H new ATOM 0 HA ASP A 831 3.835 5.623 8.504 1.00 0.62 H new ATOM 0 HB2 ASP A 831 2.687 7.743 9.219 1.00 0.86 H new ATOM 0 HB3 ASP A 831 4.045 8.101 10.267 1.00 0.86 H new ATOM 857 N GLU A 832 5.996 4.668 9.692 1.00 0.50 N ATOM 858 CA GLU A 832 7.374 4.314 9.982 1.00 0.44 C ATOM 859 C GLU A 832 7.757 3.097 9.157 1.00 0.34 C ATOM 860 O GLU A 832 8.724 3.129 8.395 1.00 0.34 O ATOM 861 CB GLU A 832 7.544 4.029 11.477 1.00 0.56 C ATOM 862 CG GLU A 832 8.973 3.717 11.884 1.00 1.41 C ATOM 863 CD GLU A 832 9.127 3.534 13.379 1.00 2.19 C ATOM 864 OE1 GLU A 832 8.136 3.727 14.118 1.00 2.93 O ATOM 865 OE2 GLU A 832 10.244 3.204 13.827 1.00 2.62 O ATOM 0 H GLU A 832 5.405 3.873 9.449 1.00 0.50 H new ATOM 0 HA GLU A 832 8.029 5.145 9.721 1.00 0.44 H new ATOM 0 HB2 GLU A 832 7.195 4.892 12.044 1.00 0.56 H new ATOM 0 HB3 GLU A 832 6.906 3.189 11.752 1.00 0.56 H new ATOM 0 HG2 GLU A 832 9.302 2.811 11.375 1.00 1.41 H new ATOM 0 HG3 GLU A 832 9.626 4.524 11.552 1.00 1.41 H new ATOM 872 N ASP A 833 6.885 2.095 9.173 1.00 0.32 N ATOM 873 CA ASP A 833 7.055 0.928 8.317 1.00 0.29 C ATOM 874 C ASP A 833 6.984 1.361 6.861 1.00 0.24 C ATOM 875 O ASP A 833 7.751 0.896 6.017 1.00 0.23 O ATOM 876 CB ASP A 833 5.973 -0.116 8.596 1.00 0.38 C ATOM 877 CG ASP A 833 5.844 -0.453 10.064 1.00 1.21 C ATOM 878 OD1 ASP A 833 6.851 -0.860 10.680 1.00 2.14 O ATOM 879 OD2 ASP A 833 4.730 -0.319 10.610 1.00 1.50 O ATOM 0 H ASP A 833 6.056 2.068 9.767 1.00 0.32 H new ATOM 0 HA ASP A 833 8.026 0.479 8.526 1.00 0.29 H new ATOM 0 HB2 ASP A 833 5.016 0.253 8.228 1.00 0.38 H new ATOM 0 HB3 ASP A 833 6.200 -1.025 8.039 1.00 0.38 H new ATOM 884 N TRP A 834 6.106 2.322 6.601 1.00 0.22 N ATOM 885 CA TRP A 834 5.967 2.905 5.275 1.00 0.20 C ATOM 886 C TRP A 834 7.234 3.659 4.880 1.00 0.19 C ATOM 887 O TRP A 834 7.662 3.600 3.729 1.00 0.18 O ATOM 888 CB TRP A 834 4.755 3.839 5.217 1.00 0.23 C ATOM 889 CG TRP A 834 4.566 4.478 3.880 1.00 0.22 C ATOM 890 CD1 TRP A 834 4.383 5.803 3.625 1.00 0.26 C ATOM 891 CD2 TRP A 834 4.542 3.817 2.611 1.00 0.19 C ATOM 892 NE1 TRP A 834 4.250 6.008 2.275 1.00 0.26 N ATOM 893 CE2 TRP A 834 4.347 4.805 1.632 1.00 0.22 C ATOM 894 CE3 TRP A 834 4.676 2.485 2.207 1.00 0.18 C ATOM 895 CZ2 TRP A 834 4.278 4.506 0.277 1.00 0.22 C ATOM 896 CZ3 TRP A 834 4.610 2.190 0.860 1.00 0.18 C ATOM 897 CH2 TRP A 834 4.417 3.199 -0.089 1.00 0.19 C ATOM 0 H TRP A 834 5.475 2.716 7.299 1.00 0.22 H new ATOM 0 HA TRP A 834 5.812 2.093 4.565 1.00 0.20 H new ATOM 0 HB2 TRP A 834 3.858 3.275 5.473 1.00 0.23 H new ATOM 0 HB3 TRP A 834 4.868 4.617 5.971 1.00 0.23 H new ATOM 0 HD1 TRP A 834 4.348 6.579 4.375 1.00 0.26 H new ATOM 0 HE1 TRP A 834 4.103 6.911 1.824 1.00 0.26 H new ATOM 0 HE3 TRP A 834 4.828 1.702 2.935 1.00 0.18 H new ATOM 0 HZ2 TRP A 834 4.120 5.280 -0.460 1.00 0.22 H new ATOM 0 HZ3 TRP A 834 4.709 1.165 0.534 1.00 0.18 H new ATOM 0 HH2 TRP A 834 4.377 2.937 -1.136 1.00 0.19 H new ATOM 908 N ASN A 835 7.863 4.323 5.847 1.00 0.22 N ATOM 909 CA ASN A 835 9.118 5.028 5.593 1.00 0.25 C ATOM 910 C ASN A 835 10.168 4.043 5.113 1.00 0.21 C ATOM 911 O ASN A 835 10.798 4.249 4.076 1.00 0.21 O ATOM 912 CB ASN A 835 9.625 5.741 6.853 1.00 0.34 C ATOM 913 CG ASN A 835 8.701 6.844 7.340 1.00 1.15 C ATOM 914 OD1 ASN A 835 7.580 7.038 6.661 1.00 1.66 O flip ATOM 915 ND2 ASN A 835 8.995 7.515 8.324 1.00 2.00 N flip ATOM 0 H ASN A 835 7.527 4.388 6.808 1.00 0.22 H new ATOM 0 HA ASN A 835 8.933 5.781 4.826 1.00 0.25 H new ATOM 0 HB2 ASN A 835 9.753 5.007 7.649 1.00 0.34 H new ATOM 0 HB3 ASN A 835 10.608 6.165 6.650 1.00 0.34 H new ATOM 0 HD21 ASN A 835 9.867 7.336 8.821 1.00 2.00 H new ATOM 0 HD22 ASN A 835 8.367 8.252 8.645 1.00 2.00 H new ATOM 922 N VAL A 836 10.252 2.915 5.811 1.00 0.22 N ATOM 923 CA VAL A 836 11.142 1.831 5.420 1.00 0.25 C ATOM 924 C VAL A 836 10.825 1.359 4.002 1.00 0.19 C ATOM 925 O VAL A 836 11.730 1.183 3.189 1.00 0.19 O ATOM 926 CB VAL A 836 11.034 0.635 6.393 1.00 0.39 C ATOM 927 CG1 VAL A 836 11.981 -0.485 5.986 1.00 1.36 C ATOM 928 CG2 VAL A 836 11.315 1.079 7.821 1.00 1.22 C ATOM 0 H VAL A 836 9.710 2.729 6.655 1.00 0.22 H new ATOM 0 HA VAL A 836 12.160 2.219 5.454 1.00 0.25 H new ATOM 0 HB VAL A 836 10.015 0.252 6.345 1.00 0.39 H new ATOM 0 HG11 VAL A 836 11.886 -1.315 6.687 1.00 1.36 H new ATOM 0 HG12 VAL A 836 11.730 -0.827 4.982 1.00 1.36 H new ATOM 0 HG13 VAL A 836 13.007 -0.116 5.998 1.00 1.36 H new ATOM 0 HG21 VAL A 836 11.234 0.223 8.491 1.00 1.22 H new ATOM 0 HG22 VAL A 836 12.321 1.493 7.882 1.00 1.22 H new ATOM 0 HG23 VAL A 836 10.591 1.839 8.115 1.00 1.22 H new ATOM 938 N ALA A 837 9.538 1.172 3.708 1.00 0.16 N ATOM 939 CA ALA A 837 9.114 0.708 2.391 1.00 0.15 C ATOM 940 C ALA A 837 9.502 1.689 1.291 1.00 0.15 C ATOM 941 O ALA A 837 10.078 1.290 0.284 1.00 0.19 O ATOM 942 CB ALA A 837 7.616 0.449 2.357 1.00 0.17 C ATOM 0 H ALA A 837 8.774 1.335 4.364 1.00 0.16 H new ATOM 0 HA ALA A 837 9.636 -0.230 2.203 1.00 0.15 H new ATOM 0 HB1 ALA A 837 7.329 0.104 1.364 1.00 0.17 H new ATOM 0 HB2 ALA A 837 7.362 -0.314 3.093 1.00 0.17 H new ATOM 0 HB3 ALA A 837 7.082 1.370 2.590 1.00 0.17 H new ATOM 948 N LYS A 838 9.176 2.967 1.475 1.00 0.14 N ATOM 949 CA LYS A 838 9.498 3.982 0.472 1.00 0.19 C ATOM 950 C LYS A 838 10.998 4.020 0.201 1.00 0.20 C ATOM 951 O LYS A 838 11.425 4.019 -0.956 1.00 0.24 O ATOM 952 CB LYS A 838 9.034 5.368 0.915 1.00 0.23 C ATOM 953 CG LYS A 838 7.557 5.458 1.259 1.00 0.23 C ATOM 954 CD LYS A 838 7.151 6.904 1.504 1.00 0.40 C ATOM 955 CE LYS A 838 7.800 7.446 2.766 1.00 0.49 C ATOM 956 NZ LYS A 838 7.414 8.853 3.042 1.00 1.22 N ATOM 0 H LYS A 838 8.694 3.323 2.301 1.00 0.14 H new ATOM 0 HA LYS A 838 8.971 3.709 -0.442 1.00 0.19 H new ATOM 0 HB2 LYS A 838 9.616 5.671 1.785 1.00 0.23 H new ATOM 0 HB3 LYS A 838 9.253 6.082 0.121 1.00 0.23 H new ATOM 0 HG2 LYS A 838 6.963 5.041 0.446 1.00 0.23 H new ATOM 0 HG3 LYS A 838 7.348 4.861 2.146 1.00 0.23 H new ATOM 0 HD2 LYS A 838 7.441 7.516 0.650 1.00 0.40 H new ATOM 0 HD3 LYS A 838 6.067 6.971 1.591 1.00 0.40 H new ATOM 0 HE2 LYS A 838 7.517 6.822 3.614 1.00 0.49 H new ATOM 0 HE3 LYS A 838 8.884 7.382 2.670 1.00 0.49 H new ATOM 0 HZ1 LYS A 838 7.882 9.177 3.912 1.00 1.22 H new ATOM 0 HZ2 LYS A 838 7.707 9.456 2.247 1.00 1.22 H new ATOM 0 HZ3 LYS A 838 6.383 8.913 3.161 1.00 1.22 H new ATOM 970 N GLU A 839 11.792 3.999 1.272 1.00 0.21 N ATOM 971 CA GLU A 839 13.247 3.970 1.153 1.00 0.26 C ATOM 972 C GLU A 839 13.692 2.714 0.427 1.00 0.27 C ATOM 973 O GLU A 839 14.562 2.758 -0.442 1.00 0.31 O ATOM 974 CB GLU A 839 13.902 4.014 2.531 1.00 0.32 C ATOM 975 CG GLU A 839 13.688 5.327 3.266 1.00 0.47 C ATOM 976 CD GLU A 839 14.308 5.330 4.647 1.00 1.34 C ATOM 977 OE1 GLU A 839 14.806 4.270 5.085 1.00 2.22 O ATOM 978 OE2 GLU A 839 14.299 6.393 5.302 1.00 1.85 O ATOM 0 H GLU A 839 11.450 4.002 2.233 1.00 0.21 H new ATOM 0 HA GLU A 839 13.556 4.847 0.584 1.00 0.26 H new ATOM 0 HB2 GLU A 839 13.507 3.199 3.138 1.00 0.32 H new ATOM 0 HB3 GLU A 839 14.972 3.839 2.421 1.00 0.32 H new ATOM 0 HG2 GLU A 839 14.114 6.141 2.679 1.00 0.47 H new ATOM 0 HG3 GLU A 839 12.619 5.521 3.352 1.00 0.47 H new ATOM 985 N MET A 840 13.062 1.603 0.778 1.00 0.27 N ATOM 986 CA MET A 840 13.328 0.321 0.154 1.00 0.31 C ATOM 987 C MET A 840 13.090 0.403 -1.351 1.00 0.34 C ATOM 988 O MET A 840 13.996 0.175 -2.138 1.00 0.40 O ATOM 989 CB MET A 840 12.421 -0.741 0.781 1.00 0.32 C ATOM 990 CG MET A 840 12.428 -2.081 0.072 1.00 0.36 C ATOM 991 SD MET A 840 11.143 -3.179 0.691 1.00 0.76 S ATOM 992 CE MET A 840 9.677 -2.205 0.345 1.00 0.35 C ATOM 0 H MET A 840 12.349 1.568 1.507 1.00 0.27 H new ATOM 0 HA MET A 840 14.370 0.048 0.318 1.00 0.31 H new ATOM 0 HB2 MET A 840 12.724 -0.892 1.817 1.00 0.32 H new ATOM 0 HB3 MET A 840 11.400 -0.361 0.800 1.00 0.32 H new ATOM 0 HG2 MET A 840 12.288 -1.926 -0.998 1.00 0.36 H new ATOM 0 HG3 MET A 840 13.402 -2.554 0.200 1.00 0.36 H new ATOM 0 HE1 MET A 840 8.907 -2.846 -0.083 1.00 0.35 H new ATOM 0 HE2 MET A 840 9.308 -1.762 1.270 1.00 0.35 H new ATOM 0 HE3 MET A 840 9.925 -1.414 -0.362 1.00 0.35 H new ATOM 1002 N LEU A 841 11.892 0.820 -1.733 1.00 0.30 N ATOM 1003 CA LEU A 841 11.532 0.972 -3.136 1.00 0.35 C ATOM 1004 C LEU A 841 12.525 1.873 -3.871 1.00 0.39 C ATOM 1005 O LEU A 841 13.042 1.511 -4.925 1.00 0.50 O ATOM 1006 CB LEU A 841 10.122 1.557 -3.240 1.00 0.33 C ATOM 1007 CG LEU A 841 9.035 0.763 -2.509 1.00 0.35 C ATOM 1008 CD1 LEU A 841 7.748 1.567 -2.414 1.00 0.62 C ATOM 1009 CD2 LEU A 841 8.775 -0.558 -3.208 1.00 0.62 C ATOM 0 H LEU A 841 11.144 1.062 -1.083 1.00 0.30 H new ATOM 0 HA LEU A 841 11.560 -0.011 -3.606 1.00 0.35 H new ATOM 0 HB2 LEU A 841 10.136 2.573 -2.845 1.00 0.33 H new ATOM 0 HB3 LEU A 841 9.852 1.629 -4.294 1.00 0.33 H new ATOM 0 HG LEU A 841 9.391 0.560 -1.499 1.00 0.35 H new ATOM 0 HD11 LEU A 841 6.991 0.982 -1.891 1.00 0.62 H new ATOM 0 HD12 LEU A 841 7.936 2.491 -1.866 1.00 0.62 H new ATOM 0 HD13 LEU A 841 7.393 1.806 -3.417 1.00 0.62 H new ATOM 0 HD21 LEU A 841 8.000 -1.106 -2.673 1.00 0.62 H new ATOM 0 HD22 LEU A 841 8.447 -0.370 -4.230 1.00 0.62 H new ATOM 0 HD23 LEU A 841 9.691 -1.148 -3.224 1.00 0.62 H new ATOM 1021 N ALA A 842 12.804 3.029 -3.294 1.00 0.36 N ATOM 1022 CA ALA A 842 13.710 3.993 -3.907 1.00 0.44 C ATOM 1023 C ALA A 842 15.138 3.451 -4.026 1.00 0.52 C ATOM 1024 O ALA A 842 15.761 3.556 -5.082 1.00 0.61 O ATOM 1025 CB ALA A 842 13.693 5.290 -3.118 1.00 0.47 C ATOM 0 H ALA A 842 12.416 3.326 -2.399 1.00 0.36 H new ATOM 0 HA ALA A 842 13.358 4.182 -4.921 1.00 0.44 H new ATOM 0 HB1 ALA A 842 14.372 6.006 -3.581 1.00 0.47 H new ATOM 0 HB2 ALA A 842 12.683 5.699 -3.112 1.00 0.47 H new ATOM 0 HB3 ALA A 842 14.012 5.097 -2.094 1.00 0.47 H new ATOM 1031 N GLU A 843 15.669 2.916 -2.932 1.00 0.53 N ATOM 1032 CA GLU A 843 17.039 2.409 -2.913 1.00 0.66 C ATOM 1033 C GLU A 843 17.168 1.158 -3.779 1.00 0.71 C ATOM 1034 O GLU A 843 18.104 1.032 -4.569 1.00 0.81 O ATOM 1035 CB GLU A 843 17.467 2.112 -1.469 1.00 0.71 C ATOM 1036 CG GLU A 843 18.971 1.959 -1.279 1.00 1.45 C ATOM 1037 CD GLU A 843 19.463 0.540 -1.486 1.00 2.11 C ATOM 1038 OE1 GLU A 843 18.627 -0.370 -1.666 1.00 2.92 O ATOM 1039 OE2 GLU A 843 20.691 0.322 -1.437 1.00 2.43 O ATOM 0 H GLU A 843 15.173 2.822 -2.046 1.00 0.53 H new ATOM 0 HA GLU A 843 17.698 3.173 -3.326 1.00 0.66 H new ATOM 0 HB2 GLU A 843 17.111 2.916 -0.825 1.00 0.71 H new ATOM 0 HB3 GLU A 843 16.976 1.197 -1.138 1.00 0.71 H new ATOM 0 HG2 GLU A 843 19.487 2.620 -1.976 1.00 1.45 H new ATOM 0 HG3 GLU A 843 19.238 2.285 -0.274 1.00 1.45 H new ATOM 1046 N ASN A 844 16.224 0.239 -3.618 1.00 0.67 N ATOM 1047 CA ASN A 844 16.224 -1.017 -4.367 1.00 0.80 C ATOM 1048 C ASN A 844 16.040 -0.749 -5.853 1.00 0.79 C ATOM 1049 O ASN A 844 16.501 -1.539 -6.676 1.00 1.11 O ATOM 1050 CB ASN A 844 15.128 -1.983 -3.884 1.00 0.85 C ATOM 1051 CG ASN A 844 15.263 -2.431 -2.429 1.00 0.97 C ATOM 1052 OD1 ASN A 844 16.133 -1.789 -1.660 1.00 1.53 O flip ATOM 1053 ND2 ASN A 844 14.569 -3.349 -1.998 1.00 1.15 N flip ATOM 0 H ASN A 844 15.442 0.339 -2.971 1.00 0.67 H new ATOM 0 HA ASN A 844 17.191 -1.489 -4.192 1.00 0.80 H new ATOM 0 HB2 ASN A 844 14.158 -1.503 -4.013 1.00 0.85 H new ATOM 0 HB3 ASN A 844 15.134 -2.866 -4.523 1.00 0.85 H new ATOM 0 HD21 ASN A 844 13.909 -3.823 -2.615 1.00 1.15 H new ATOM 0 HD22 ASN A 844 14.653 -3.637 -1.023 1.00 1.15 H new ATOM 1060 N ASN A 845 15.227 0.283 -6.155 1.00 0.62 N ATOM 1061 CA ASN A 845 14.822 0.663 -7.524 1.00 0.71 C ATOM 1062 C ASN A 845 13.465 0.049 -7.850 1.00 0.61 C ATOM 1063 O ASN A 845 12.792 0.448 -8.803 1.00 0.71 O ATOM 1064 CB ASN A 845 15.868 0.269 -8.587 1.00 0.92 C ATOM 1065 CG ASN A 845 15.372 -0.787 -9.563 1.00 1.38 C ATOM 1066 OD1 ASN A 845 14.974 -0.471 -10.683 1.00 1.90 O ATOM 1067 ND2 ASN A 845 15.346 -2.041 -9.129 1.00 1.48 N ATOM 0 H ASN A 845 14.825 0.888 -5.439 1.00 0.62 H new ATOM 0 HA ASN A 845 14.748 1.750 -7.552 1.00 0.71 H new ATOM 0 HB2 ASN A 845 16.161 1.159 -9.144 1.00 0.92 H new ATOM 0 HB3 ASN A 845 16.762 -0.102 -8.086 1.00 0.92 H new ATOM 0 HD21 ASN A 845 14.987 -2.782 -9.731 1.00 1.48 H new ATOM 0 HD22 ASN A 845 15.685 -2.264 -8.193 1.00 1.48 H new ATOM 1074 N GLU A 846 13.046 -0.878 -7.005 1.00 0.55 N ATOM 1075 CA GLU A 846 11.761 -1.530 -7.158 1.00 0.63 C ATOM 1076 C GLU A 846 10.634 -0.565 -6.820 1.00 0.73 C ATOM 1077 O GLU A 846 10.839 0.418 -6.117 1.00 1.49 O ATOM 1078 CB GLU A 846 11.692 -2.778 -6.282 1.00 0.77 C ATOM 1079 CG GLU A 846 12.794 -3.779 -6.583 1.00 1.40 C ATOM 1080 CD GLU A 846 12.735 -4.317 -8.002 1.00 2.19 C ATOM 1081 OE1 GLU A 846 11.722 -4.084 -8.702 1.00 2.97 O ATOM 1082 OE2 GLU A 846 13.701 -4.980 -8.425 1.00 2.54 O ATOM 0 H GLU A 846 13.585 -1.197 -6.199 1.00 0.55 H new ATOM 0 HA GLU A 846 11.645 -1.837 -8.197 1.00 0.63 H new ATOM 0 HB2 GLU A 846 11.753 -2.483 -5.234 1.00 0.77 H new ATOM 0 HB3 GLU A 846 10.724 -3.259 -6.421 1.00 0.77 H new ATOM 0 HG2 GLU A 846 13.762 -3.305 -6.420 1.00 1.40 H new ATOM 0 HG3 GLU A 846 12.724 -4.610 -5.882 1.00 1.40 H new ATOM 1089 N LYS A 847 9.480 -0.789 -7.408 1.00 0.42 N ATOM 1090 CA LYS A 847 8.365 0.127 -7.249 1.00 0.37 C ATOM 1091 C LYS A 847 7.049 -0.639 -7.161 1.00 0.35 C ATOM 1092 O LYS A 847 6.041 -0.105 -6.692 1.00 0.44 O ATOM 1093 CB LYS A 847 8.337 1.122 -8.412 1.00 0.44 C ATOM 1094 CG LYS A 847 7.439 2.323 -8.175 1.00 0.63 C ATOM 1095 CD LYS A 847 7.560 3.331 -9.307 1.00 1.29 C ATOM 1096 CE LYS A 847 6.597 4.492 -9.136 1.00 1.80 C ATOM 1097 NZ LYS A 847 6.750 5.503 -10.216 1.00 2.40 N ATOM 0 H LYS A 847 9.286 -1.596 -8.001 1.00 0.42 H new ATOM 0 HA LYS A 847 8.495 0.681 -6.319 1.00 0.37 H new ATOM 0 HB2 LYS A 847 9.352 1.472 -8.602 1.00 0.44 H new ATOM 0 HB3 LYS A 847 8.004 0.604 -9.312 1.00 0.44 H new ATOM 0 HG2 LYS A 847 6.404 1.994 -8.086 1.00 0.63 H new ATOM 0 HG3 LYS A 847 7.705 2.799 -7.231 1.00 0.63 H new ATOM 0 HD2 LYS A 847 8.581 3.710 -9.349 1.00 1.29 H new ATOM 0 HD3 LYS A 847 7.365 2.835 -10.258 1.00 1.29 H new ATOM 0 HE2 LYS A 847 5.573 4.117 -9.132 1.00 1.80 H new ATOM 0 HE3 LYS A 847 6.767 4.965 -8.169 1.00 1.80 H new ATOM 0 HZ1 LYS A 847 6.472 6.439 -9.858 1.00 2.40 H new ATOM 0 HZ2 LYS A 847 7.742 5.532 -10.526 1.00 2.40 H new ATOM 0 HZ3 LYS A 847 6.143 5.246 -11.021 1.00 2.40 H new ATOM 1111 N PHE A 848 7.072 -1.905 -7.584 1.00 0.32 N ATOM 1112 CA PHE A 848 5.896 -2.756 -7.499 1.00 0.30 C ATOM 1113 C PHE A 848 5.490 -2.926 -6.046 1.00 0.24 C ATOM 1114 O PHE A 848 6.277 -3.407 -5.227 1.00 0.21 O ATOM 1115 CB PHE A 848 6.168 -4.140 -8.093 1.00 0.31 C ATOM 1116 CG PHE A 848 4.922 -4.841 -8.568 1.00 0.35 C ATOM 1117 CD1 PHE A 848 4.371 -4.517 -9.797 1.00 0.46 C ATOM 1118 CD2 PHE A 848 4.307 -5.828 -7.802 1.00 0.35 C ATOM 1119 CE1 PHE A 848 3.233 -5.154 -10.254 1.00 0.54 C ATOM 1120 CE2 PHE A 848 3.171 -6.466 -8.260 1.00 0.42 C ATOM 1121 CZ PHE A 848 2.633 -6.129 -9.486 1.00 0.52 C ATOM 0 H PHE A 848 7.893 -2.357 -7.987 1.00 0.32 H new ATOM 0 HA PHE A 848 5.097 -2.277 -8.066 1.00 0.30 H new ATOM 0 HB2 PHE A 848 6.861 -4.039 -8.929 1.00 0.31 H new ATOM 0 HB3 PHE A 848 6.661 -4.759 -7.343 1.00 0.31 H new ATOM 0 HD1 PHE A 848 4.837 -3.757 -10.406 1.00 0.46 H new ATOM 0 HD2 PHE A 848 4.722 -6.097 -6.842 1.00 0.35 H new ATOM 0 HE1 PHE A 848 2.814 -4.888 -11.213 1.00 0.54 H new ATOM 0 HE2 PHE A 848 2.702 -7.230 -7.658 1.00 0.42 H new ATOM 0 HZ PHE A 848 1.744 -6.628 -9.843 1.00 0.52 H new ATOM 1131 N LEU A 849 4.249 -2.601 -5.750 1.00 0.22 N ATOM 1132 CA LEU A 849 3.733 -2.755 -4.413 1.00 0.18 C ATOM 1133 C LEU A 849 2.433 -3.536 -4.461 1.00 0.17 C ATOM 1134 O LEU A 849 1.664 -3.441 -5.417 1.00 0.19 O ATOM 1135 CB LEU A 849 3.508 -1.392 -3.750 1.00 0.20 C ATOM 1136 CG LEU A 849 3.372 -1.419 -2.229 1.00 0.24 C ATOM 1137 CD1 LEU A 849 4.669 -1.888 -1.591 1.00 0.56 C ATOM 1138 CD2 LEU A 849 3.001 -0.046 -1.711 1.00 0.55 C ATOM 0 H LEU A 849 3.579 -2.227 -6.423 1.00 0.22 H new ATOM 0 HA LEU A 849 4.464 -3.301 -3.817 1.00 0.18 H new ATOM 0 HB2 LEU A 849 4.339 -0.738 -4.012 1.00 0.20 H new ATOM 0 HB3 LEU A 849 2.607 -0.946 -4.171 1.00 0.20 H new ATOM 0 HG LEU A 849 2.580 -2.119 -1.963 1.00 0.24 H new ATOM 0 HD11 LEU A 849 4.557 -1.902 -0.507 1.00 0.56 H new ATOM 0 HD12 LEU A 849 4.906 -2.891 -1.944 1.00 0.56 H new ATOM 0 HD13 LEU A 849 5.475 -1.207 -1.864 1.00 0.56 H new ATOM 0 HD21 LEU A 849 2.907 -0.080 -0.626 1.00 0.55 H new ATOM 0 HD22 LEU A 849 3.777 0.669 -1.986 1.00 0.55 H new ATOM 0 HD23 LEU A 849 2.051 0.263 -2.148 1.00 0.55 H new ATOM 1150 N ASN A 850 2.230 -4.351 -3.456 1.00 0.16 N ATOM 1151 CA ASN A 850 1.051 -5.186 -3.361 1.00 0.17 C ATOM 1152 C ASN A 850 0.424 -4.967 -2.006 1.00 0.17 C ATOM 1153 O ASN A 850 1.124 -4.654 -1.053 1.00 0.16 O ATOM 1154 CB ASN A 850 1.412 -6.663 -3.527 1.00 0.19 C ATOM 1155 CG ASN A 850 1.869 -7.011 -4.926 1.00 0.34 C ATOM 1156 OD1 ASN A 850 3.140 -7.348 -5.070 1.00 0.96 O flip ATOM 1157 ND2 ASN A 850 1.090 -6.982 -5.871 1.00 0.45 N flip ATOM 0 H ASN A 850 2.879 -4.457 -2.676 1.00 0.16 H new ATOM 0 HA ASN A 850 0.354 -4.918 -4.155 1.00 0.17 H new ATOM 0 HB2 ASN A 850 2.201 -6.919 -2.820 1.00 0.19 H new ATOM 0 HB3 ASN A 850 0.545 -7.273 -3.273 1.00 0.19 H new ATOM 0 HD21 ASN A 850 0.116 -6.717 -5.721 1.00 0.45 H new ATOM 0 HD22 ASN A 850 1.415 -7.223 -6.807 1.00 0.45 H new ATOM 1164 N ILE A 851 -0.890 -5.019 -1.938 1.00 0.18 N ATOM 1165 CA ILE A 851 -1.586 -4.726 -0.699 1.00 0.21 C ATOM 1166 C ILE A 851 -2.517 -5.870 -0.369 1.00 0.24 C ATOM 1167 O ILE A 851 -3.377 -6.233 -1.170 1.00 0.26 O ATOM 1168 CB ILE A 851 -2.445 -3.439 -0.787 1.00 0.25 C ATOM 1169 CG1 ILE A 851 -1.959 -2.495 -1.892 1.00 0.24 C ATOM 1170 CG2 ILE A 851 -2.463 -2.713 0.549 1.00 0.35 C ATOM 1171 CD1 ILE A 851 -0.594 -1.879 -1.648 1.00 0.28 C ATOM 0 H ILE A 851 -1.497 -5.260 -2.722 1.00 0.18 H new ATOM 0 HA ILE A 851 -0.823 -4.584 0.066 1.00 0.21 H new ATOM 0 HB ILE A 851 -3.459 -3.749 -1.040 1.00 0.25 H new ATOM 0 HG12 ILE A 851 -1.931 -3.044 -2.833 1.00 0.24 H new ATOM 0 HG13 ILE A 851 -2.688 -1.693 -2.012 1.00 0.24 H new ATOM 0 HG21 ILE A 851 -3.071 -1.812 0.466 1.00 0.35 H new ATOM 0 HG22 ILE A 851 -2.885 -3.367 1.313 1.00 0.35 H new ATOM 0 HG23 ILE A 851 -1.446 -2.439 0.828 1.00 0.35 H new ATOM 0 HD11 ILE A 851 -0.335 -1.227 -2.482 1.00 0.28 H new ATOM 0 HD12 ILE A 851 -0.617 -1.298 -0.726 1.00 0.28 H new ATOM 0 HD13 ILE A 851 0.151 -2.669 -1.560 1.00 0.28 H new ATOM 1183 N ARG A 852 -2.360 -6.426 0.812 1.00 0.30 N ATOM 1184 CA ARG A 852 -3.207 -7.504 1.244 1.00 0.37 C ATOM 1185 C ARG A 852 -4.182 -7.026 2.291 1.00 0.39 C ATOM 1186 O ARG A 852 -3.776 -6.427 3.291 1.00 0.43 O ATOM 1187 CB ARG A 852 -2.398 -8.656 1.813 1.00 0.46 C ATOM 1188 CG ARG A 852 -3.247 -9.842 2.228 1.00 0.60 C ATOM 1189 CD ARG A 852 -2.385 -11.044 2.556 1.00 0.70 C ATOM 1190 NE ARG A 852 -1.771 -11.624 1.363 1.00 1.27 N ATOM 1191 CZ ARG A 852 -0.844 -12.583 1.388 1.00 1.63 C ATOM 1192 NH1 ARG A 852 -0.383 -13.039 2.546 1.00 1.72 N ATOM 1193 NH2 ARG A 852 -0.373 -13.084 0.251 1.00 2.38 N ATOM 0 H ARG A 852 -1.650 -6.145 1.489 1.00 0.30 H new ATOM 0 HA ARG A 852 -3.750 -7.856 0.367 1.00 0.37 H new ATOM 0 HB2 ARG A 852 -1.671 -8.982 1.069 1.00 0.46 H new ATOM 0 HB3 ARG A 852 -1.834 -8.303 2.676 1.00 0.46 H new ATOM 0 HG2 ARG A 852 -3.850 -9.575 3.096 1.00 0.60 H new ATOM 0 HG3 ARG A 852 -3.939 -10.096 1.425 1.00 0.60 H new ATOM 0 HD2 ARG A 852 -1.605 -10.749 3.258 1.00 0.70 H new ATOM 0 HD3 ARG A 852 -2.992 -11.800 3.054 1.00 0.70 H new ATOM 0 HE ARG A 852 -2.070 -11.273 0.453 1.00 1.27 H new ATOM 0 HH11 ARG A 852 -0.738 -12.656 3.422 1.00 1.72 H new ATOM 0 HH12 ARG A 852 0.326 -13.772 2.560 1.00 1.72 H new ATOM 0 HH21 ARG A 852 -0.720 -12.735 -0.642 1.00 2.38 H new ATOM 0 HH22 ARG A 852 0.336 -13.817 0.272 1.00 2.38 H new ATOM 1207 N LEU A 853 -5.413 -7.480 2.162 1.00 0.46 N ATOM 1208 CA LEU A 853 -6.383 -7.327 3.218 1.00 0.54 C ATOM 1209 C LEU A 853 -6.825 -8.709 3.640 1.00 0.63 C ATOM 1210 O LEU A 853 -6.780 -9.643 2.833 1.00 1.15 O ATOM 1211 CB LEU A 853 -7.565 -6.474 2.786 1.00 0.71 C ATOM 1212 CG LEU A 853 -7.234 -5.005 2.517 1.00 0.59 C ATOM 1213 CD1 LEU A 853 -8.497 -4.176 2.541 1.00 1.12 C ATOM 1214 CD2 LEU A 853 -6.238 -4.476 3.539 1.00 1.56 C ATOM 0 H LEU A 853 -5.762 -7.959 1.332 1.00 0.46 H new ATOM 0 HA LEU A 853 -5.930 -6.803 4.059 1.00 0.54 H new ATOM 0 HB2 LEU A 853 -7.995 -6.906 1.882 1.00 0.71 H new ATOM 0 HB3 LEU A 853 -8.332 -6.523 3.559 1.00 0.71 H new ATOM 0 HG LEU A 853 -6.779 -4.932 1.529 1.00 0.59 H new ATOM 0 HD11 LEU A 853 -8.251 -3.132 2.348 1.00 1.12 H new ATOM 0 HD12 LEU A 853 -9.182 -4.535 1.773 1.00 1.12 H new ATOM 0 HD13 LEU A 853 -8.971 -4.263 3.519 1.00 1.12 H new ATOM 0 HD21 LEU A 853 -6.019 -3.430 3.326 1.00 1.56 H new ATOM 0 HD22 LEU A 853 -6.663 -4.561 4.539 1.00 1.56 H new ATOM 0 HD23 LEU A 853 -5.318 -5.058 3.485 1.00 1.56 H new ATOM 1226 N TYR A 854 -6.952 -8.900 4.932 1.00 0.99 N ATOM 1227 CA TYR A 854 -7.064 -10.235 5.476 1.00 1.08 C ATOM 1228 C TYR A 854 -8.073 -10.276 6.611 1.00 1.25 C ATOM 1229 O TYR A 854 -8.409 -9.198 7.141 1.00 1.67 O ATOM 1230 CB TYR A 854 -5.676 -10.687 5.949 1.00 0.91 C ATOM 1231 CG TYR A 854 -4.990 -9.675 6.841 1.00 0.77 C ATOM 1232 CD1 TYR A 854 -4.178 -8.687 6.298 1.00 0.90 C ATOM 1233 CD2 TYR A 854 -5.155 -9.701 8.220 1.00 0.88 C ATOM 1234 CE1 TYR A 854 -3.548 -7.759 7.098 1.00 0.86 C ATOM 1235 CE2 TYR A 854 -4.529 -8.774 9.030 1.00 0.93 C ATOM 1236 CZ TYR A 854 -3.725 -7.805 8.465 1.00 0.79 C ATOM 1237 OH TYR A 854 -3.091 -6.886 9.275 1.00 0.92 O ATOM 1238 OXT TYR A 854 -8.547 -11.382 6.947 1.00 1.77 O ATOM 0 H TYR A 854 -6.980 -8.152 5.625 1.00 0.99 H new ATOM 0 HA TYR A 854 -7.424 -10.917 4.706 1.00 1.08 H new ATOM 0 HB2 TYR A 854 -5.772 -11.630 6.488 1.00 0.91 H new ATOM 0 HB3 TYR A 854 -5.048 -10.879 5.079 1.00 0.91 H new ATOM 0 HD1 TYR A 854 -4.038 -8.646 5.228 1.00 0.90 H new ATOM 0 HD2 TYR A 854 -5.783 -10.458 8.666 1.00 0.88 H new ATOM 0 HE1 TYR A 854 -2.919 -7.000 6.657 1.00 0.86 H new ATOM 0 HE2 TYR A 854 -4.668 -8.807 10.101 1.00 0.93 H new ATOM 0 HH TYR A 854 -3.324 -7.059 10.211 1.00 0.92 H new