USER MOD reduce.3.24.130724 H: found=0, std=0, add=612, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 615 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 803 SER OG : rot -150:sc= 0.642 USER MOD Set 1.2: A 809 ASN : amide:sc= 0.52 K(o=1.2,f=0.077) USER MOD Set 2.1: A 782 THR OG1 : rot -65:sc= 1.04 USER MOD Set 2.2: A 819 GLN :FLIP amide:sc= 0.496 F(o=0.7,f=2.4) USER MOD Set 2.3: A 850 ASN : amide:sc= 0.889 K(o=2.4,f=0.32) USER MOD Single : A 778 SER OG : rot -37:sc= 0.328 USER MOD Single : A 787 LYS NZ :NH3+ -150:sc= 1.22 (180deg=1.11) USER MOD Single : A 790 ASN : amide:sc= -0.325 X(o=-0.33,f=-0.33) USER MOD Single : A 796 MET CE :methyl -157:sc= 0 (180deg=-0.522) USER MOD Single : A 799 ASN :FLIP amide:sc= -4.39! C(o=-7.1!,f=-4.4!) USER MOD Single : A 800 SER OG : rot -83:sc= 1.28 USER MOD Single : A 801 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 804 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 805 THR OG1 : rot 180:sc= 0.145 USER MOD Single : A 806 HIS : no HD1:sc= -0.0808 X(o=-0.081,f=0) USER MOD Single : A 807 ASN : amide:sc= 0 X(o=0,f=-0.1) USER MOD Single : A 808 ASN : amide:sc= -0.0314 X(o=-0.031,f=-0.0043) USER MOD Single : A 811 SER OG : rot 180:sc= 0 USER MOD Single : A 814 THR OG1 : rot 180:sc= 0 USER MOD Single : A 815 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 817 LYS NZ :NH3+ -117:sc= -0.0713 (180deg=-2.02!) USER MOD Single : A 818 TYR OH : rot 165:sc= 0 USER MOD Single : A 830 SER OG : rot 180:sc= 0 USER MOD Single : A 835 ASN : amide:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 838 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 840 MET CE :methyl -108:sc= -4.61! (180deg=-6.92!) USER MOD Single : A 844 ASN :FLIP amide:sc= -0.341 F(o=-1.6!,f=-0.34) USER MOD Single : A 845 ASN : amide:sc= 0.00598 K(o=0.006,f=-0.88) USER MOD Single : A 847 LYS NZ :NH3+ -171:sc= -0.0217 (180deg=-0.125) USER MOD Single : A 854 TYR OH : rot 180:sc= -0.245 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 778 -7.757 -12.819 2.077 1.00 2.40 N ATOM 2 CA SER A 778 -6.434 -12.694 1.431 1.00 2.10 C ATOM 3 C SER A 778 -6.550 -12.031 0.064 1.00 1.16 C ATOM 4 O SER A 778 -5.857 -12.411 -0.883 1.00 1.09 O ATOM 5 CB SER A 778 -5.836 -14.100 1.314 1.00 2.58 C ATOM 6 OG SER A 778 -6.796 -15.026 0.824 1.00 3.17 O ATOM 0 HA SER A 778 -5.783 -12.059 2.032 1.00 2.10 H new ATOM 0 HB2 SER A 778 -4.974 -14.078 0.647 1.00 2.58 H new ATOM 0 HB3 SER A 778 -5.475 -14.427 2.289 1.00 2.58 H new ATOM 0 HG SER A 778 -7.678 -14.807 1.190 1.00 3.17 H new ATOM 14 N GLU A 779 -7.357 -10.976 -0.015 1.00 0.78 N ATOM 15 CA GLU A 779 -7.472 -10.199 -1.237 1.00 0.85 C ATOM 16 C GLU A 779 -6.150 -9.523 -1.556 1.00 0.75 C ATOM 17 O GLU A 779 -5.464 -9.017 -0.663 1.00 1.17 O ATOM 18 CB GLU A 779 -8.579 -9.152 -1.124 1.00 1.60 C ATOM 19 CG GLU A 779 -9.979 -9.727 -1.241 1.00 1.95 C ATOM 20 CD GLU A 779 -11.043 -8.652 -1.257 1.00 2.62 C ATOM 21 OE1 GLU A 779 -11.282 -8.025 -0.205 1.00 2.92 O ATOM 22 OE2 GLU A 779 -11.630 -8.407 -2.332 1.00 3.25 O ATOM 0 H GLU A 779 -7.939 -10.643 0.754 1.00 0.78 H new ATOM 0 HA GLU A 779 -7.730 -10.882 -2.046 1.00 0.85 H new ATOM 0 HB2 GLU A 779 -8.485 -8.639 -0.167 1.00 1.60 H new ATOM 0 HB3 GLU A 779 -8.438 -8.402 -1.902 1.00 1.60 H new ATOM 0 HG2 GLU A 779 -10.051 -10.319 -2.153 1.00 1.95 H new ATOM 0 HG3 GLU A 779 -10.162 -10.404 -0.406 1.00 1.95 H new ATOM 29 N ILE A 780 -5.786 -9.547 -2.822 1.00 0.62 N ATOM 30 CA ILE A 780 -4.551 -8.939 -3.264 1.00 0.43 C ATOM 31 C ILE A 780 -4.845 -7.750 -4.171 1.00 0.37 C ATOM 32 O ILE A 780 -5.735 -7.798 -5.020 1.00 0.49 O ATOM 33 CB ILE A 780 -3.634 -9.958 -3.988 1.00 0.45 C ATOM 34 CG1 ILE A 780 -2.305 -9.310 -4.393 1.00 0.75 C ATOM 35 CG2 ILE A 780 -4.330 -10.550 -5.205 1.00 0.74 C ATOM 36 CD1 ILE A 780 -1.445 -8.887 -3.218 1.00 0.51 C ATOM 0 H ILE A 780 -6.332 -9.984 -3.565 1.00 0.62 H new ATOM 0 HA ILE A 780 -4.018 -8.591 -2.379 1.00 0.43 H new ATOM 0 HB ILE A 780 -3.421 -10.767 -3.289 1.00 0.45 H new ATOM 0 HG12 ILE A 780 -1.742 -10.012 -5.008 1.00 0.75 H new ATOM 0 HG13 ILE A 780 -2.511 -8.437 -5.013 1.00 0.75 H new ATOM 0 HG21 ILE A 780 -3.665 -11.261 -5.694 1.00 0.74 H new ATOM 0 HG22 ILE A 780 -5.240 -11.061 -4.891 1.00 0.74 H new ATOM 0 HG23 ILE A 780 -4.584 -9.752 -5.903 1.00 0.74 H new ATOM 0 HD11 ILE A 780 -0.523 -8.437 -3.585 1.00 0.51 H new ATOM 0 HD12 ILE A 780 -1.987 -8.160 -2.613 1.00 0.51 H new ATOM 0 HD13 ILE A 780 -1.206 -9.759 -2.609 1.00 0.51 H new ATOM 48 N PHE A 781 -4.142 -6.668 -3.927 1.00 0.28 N ATOM 49 CA PHE A 781 -4.308 -5.443 -4.684 1.00 0.26 C ATOM 50 C PHE A 781 -2.947 -4.981 -5.169 1.00 0.22 C ATOM 51 O PHE A 781 -1.940 -5.255 -4.523 1.00 0.21 O ATOM 52 CB PHE A 781 -4.974 -4.355 -3.835 1.00 0.29 C ATOM 53 CG PHE A 781 -5.217 -3.075 -4.589 1.00 0.34 C ATOM 54 CD1 PHE A 781 -5.863 -3.087 -5.814 1.00 0.41 C ATOM 55 CD2 PHE A 781 -4.815 -1.857 -4.063 1.00 0.37 C ATOM 56 CE1 PHE A 781 -6.102 -1.914 -6.498 1.00 0.50 C ATOM 57 CE2 PHE A 781 -5.054 -0.681 -4.743 1.00 0.44 C ATOM 58 CZ PHE A 781 -5.629 -0.718 -5.996 1.00 0.52 C ATOM 0 H PHE A 781 -3.435 -6.610 -3.195 1.00 0.28 H new ATOM 0 HA PHE A 781 -4.959 -5.634 -5.537 1.00 0.26 H new ATOM 0 HB2 PHE A 781 -5.924 -4.731 -3.456 1.00 0.29 H new ATOM 0 HB3 PHE A 781 -4.346 -4.145 -2.969 1.00 0.29 H new ATOM 0 HD1 PHE A 781 -6.184 -4.027 -6.239 1.00 0.41 H new ATOM 0 HD2 PHE A 781 -4.309 -1.829 -3.109 1.00 0.37 H new ATOM 0 HE1 PHE A 781 -6.658 -1.931 -7.424 1.00 0.50 H new ATOM 0 HE2 PHE A 781 -4.792 0.266 -4.295 1.00 0.44 H new ATOM 0 HZ PHE A 781 -5.709 0.185 -6.582 1.00 0.52 H new ATOM 68 N THR A 782 -2.899 -4.366 -6.332 1.00 0.23 N ATOM 69 CA THR A 782 -1.634 -3.956 -6.908 1.00 0.23 C ATOM 70 C THR A 782 -1.674 -2.476 -7.245 1.00 0.23 C ATOM 71 O THR A 782 -2.656 -1.968 -7.796 1.00 0.25 O ATOM 72 CB THR A 782 -1.311 -4.770 -8.173 1.00 0.29 C ATOM 73 OG1 THR A 782 -1.193 -6.162 -7.843 1.00 1.39 O ATOM 74 CG2 THR A 782 -0.023 -4.287 -8.821 1.00 1.34 C ATOM 0 H THR A 782 -3.718 -4.139 -6.896 1.00 0.23 H new ATOM 0 HA THR A 782 -0.851 -4.141 -6.173 1.00 0.23 H new ATOM 0 HB THR A 782 -2.127 -4.631 -8.883 1.00 0.29 H new ATOM 0 HG1 THR A 782 -0.418 -6.295 -7.257 1.00 1.39 H new ATOM 0 HG21 THR A 782 0.180 -4.880 -9.713 1.00 1.34 H new ATOM 0 HG22 THR A 782 -0.127 -3.238 -9.099 1.00 1.34 H new ATOM 0 HG23 THR A 782 0.802 -4.396 -8.117 1.00 1.34 H new ATOM 82 N LEU A 783 -0.678 -1.776 -6.741 1.00 0.22 N ATOM 83 CA LEU A 783 -0.625 -0.333 -6.805 1.00 0.21 C ATOM 84 C LEU A 783 0.833 0.101 -6.858 1.00 0.21 C ATOM 85 O LEU A 783 1.703 -0.601 -6.354 1.00 0.23 O ATOM 86 CB LEU A 783 -1.329 0.258 -5.580 1.00 0.26 C ATOM 87 CG LEU A 783 -1.623 1.753 -5.646 1.00 0.35 C ATOM 88 CD1 LEU A 783 -2.546 2.071 -6.813 1.00 0.83 C ATOM 89 CD2 LEU A 783 -2.239 2.226 -4.340 1.00 0.61 C ATOM 0 H LEU A 783 0.123 -2.198 -6.272 1.00 0.22 H new ATOM 0 HA LEU A 783 -1.134 0.028 -7.698 1.00 0.21 H new ATOM 0 HB2 LEU A 783 -2.270 -0.273 -5.433 1.00 0.26 H new ATOM 0 HB3 LEU A 783 -0.713 0.066 -4.701 1.00 0.26 H new ATOM 0 HG LEU A 783 -0.682 2.281 -5.802 1.00 0.35 H new ATOM 0 HD11 LEU A 783 -2.742 3.143 -6.840 1.00 0.83 H new ATOM 0 HD12 LEU A 783 -2.072 1.765 -7.746 1.00 0.83 H new ATOM 0 HD13 LEU A 783 -3.486 1.533 -6.690 1.00 0.83 H new ATOM 0 HD21 LEU A 783 -2.444 3.295 -4.400 1.00 0.61 H new ATOM 0 HD22 LEU A 783 -3.170 1.688 -4.161 1.00 0.61 H new ATOM 0 HD23 LEU A 783 -1.546 2.035 -3.521 1.00 0.61 H new ATOM 101 N LEU A 784 1.128 1.176 -7.553 1.00 0.20 N ATOM 102 CA LEU A 784 2.512 1.567 -7.728 1.00 0.22 C ATOM 103 C LEU A 784 2.692 3.014 -7.301 1.00 0.21 C ATOM 104 O LEU A 784 1.939 3.893 -7.719 1.00 0.23 O ATOM 105 CB LEU A 784 2.931 1.353 -9.185 1.00 0.29 C ATOM 106 CG LEU A 784 4.436 1.249 -9.430 1.00 0.91 C ATOM 107 CD1 LEU A 784 4.711 0.362 -10.632 1.00 1.53 C ATOM 108 CD2 LEU A 784 5.043 2.626 -9.644 1.00 1.45 C ATOM 0 H LEU A 784 0.444 1.787 -8.000 1.00 0.20 H new ATOM 0 HA LEU A 784 3.154 0.948 -7.101 1.00 0.22 H new ATOM 0 HB2 LEU A 784 2.458 0.442 -9.551 1.00 0.29 H new ATOM 0 HB3 LEU A 784 2.540 2.177 -9.782 1.00 0.29 H new ATOM 0 HG LEU A 784 4.898 0.804 -8.549 1.00 0.91 H new ATOM 0 HD11 LEU A 784 5.786 0.296 -10.797 1.00 1.53 H new ATOM 0 HD12 LEU A 784 4.310 -0.635 -10.448 1.00 1.53 H new ATOM 0 HD13 LEU A 784 4.234 0.788 -11.515 1.00 1.53 H new ATOM 0 HD21 LEU A 784 6.115 2.528 -9.817 1.00 1.45 H new ATOM 0 HD22 LEU A 784 4.578 3.098 -10.509 1.00 1.45 H new ATOM 0 HD23 LEU A 784 4.872 3.240 -8.760 1.00 1.45 H new ATOM 120 N VAL A 785 3.552 3.196 -6.308 1.00 0.22 N ATOM 121 CA VAL A 785 3.701 4.477 -5.635 1.00 0.25 C ATOM 122 C VAL A 785 4.256 5.553 -6.569 1.00 0.34 C ATOM 123 O VAL A 785 5.186 5.312 -7.341 1.00 0.79 O ATOM 124 CB VAL A 785 4.590 4.340 -4.374 1.00 0.28 C ATOM 125 CG1 VAL A 785 4.012 3.289 -3.440 1.00 0.95 C ATOM 126 CG2 VAL A 785 6.025 3.995 -4.740 1.00 1.10 C ATOM 0 H VAL A 785 4.163 2.463 -5.948 1.00 0.22 H new ATOM 0 HA VAL A 785 2.705 4.794 -5.325 1.00 0.25 H new ATOM 0 HB VAL A 785 4.602 5.303 -3.863 1.00 0.28 H new ATOM 0 HG11 VAL A 785 4.644 3.200 -2.557 1.00 0.95 H new ATOM 0 HG12 VAL A 785 3.007 3.583 -3.139 1.00 0.95 H new ATOM 0 HG13 VAL A 785 3.970 2.329 -3.954 1.00 0.95 H new ATOM 0 HG21 VAL A 785 6.621 3.906 -3.832 1.00 1.10 H new ATOM 0 HG22 VAL A 785 6.045 3.049 -5.281 1.00 1.10 H new ATOM 0 HG23 VAL A 785 6.439 4.782 -5.370 1.00 1.10 H new ATOM 136 N GLU A 786 3.613 6.711 -6.550 1.00 0.69 N ATOM 137 CA GLU A 786 3.987 7.819 -7.417 1.00 0.81 C ATOM 138 C GLU A 786 5.079 8.669 -6.770 1.00 0.87 C ATOM 139 O GLU A 786 6.163 8.181 -6.464 1.00 1.56 O ATOM 140 CB GLU A 786 2.774 8.699 -7.710 1.00 0.99 C ATOM 141 CG GLU A 786 1.609 7.981 -8.363 1.00 1.51 C ATOM 142 CD GLU A 786 0.414 8.894 -8.497 1.00 2.26 C ATOM 143 OE1 GLU A 786 -0.021 9.454 -7.467 1.00 3.06 O ATOM 144 OE2 GLU A 786 -0.081 9.085 -9.629 1.00 2.59 O ATOM 0 H GLU A 786 2.822 6.909 -5.937 1.00 0.69 H new ATOM 0 HA GLU A 786 4.366 7.400 -8.349 1.00 0.81 H new ATOM 0 HB2 GLU A 786 2.431 9.143 -6.776 1.00 0.99 H new ATOM 0 HB3 GLU A 786 3.086 9.519 -8.357 1.00 0.99 H new ATOM 0 HG2 GLU A 786 1.906 7.619 -9.347 1.00 1.51 H new ATOM 0 HG3 GLU A 786 1.338 7.107 -7.771 1.00 1.51 H new ATOM 151 N LYS A 787 4.767 9.948 -6.580 1.00 0.91 N ATOM 152 CA LYS A 787 5.688 10.923 -6.006 1.00 1.01 C ATOM 153 C LYS A 787 5.882 10.720 -4.495 1.00 0.96 C ATOM 154 O LYS A 787 5.763 11.663 -3.712 1.00 1.58 O ATOM 155 CB LYS A 787 5.183 12.350 -6.290 1.00 1.17 C ATOM 156 CG LYS A 787 3.798 12.665 -5.723 1.00 1.21 C ATOM 157 CD LYS A 787 2.670 12.143 -6.605 1.00 1.35 C ATOM 158 CE LYS A 787 1.309 12.374 -5.964 1.00 1.27 C ATOM 159 NZ LYS A 787 0.186 12.040 -6.881 1.00 1.80 N ATOM 0 H LYS A 787 3.857 10.340 -6.823 1.00 0.91 H new ATOM 0 HA LYS A 787 6.659 10.776 -6.479 1.00 1.01 H new ATOM 0 HB2 LYS A 787 5.899 13.062 -5.879 1.00 1.17 H new ATOM 0 HB3 LYS A 787 5.162 12.505 -7.369 1.00 1.17 H new ATOM 0 HG2 LYS A 787 3.709 12.227 -4.729 1.00 1.21 H new ATOM 0 HG3 LYS A 787 3.694 13.744 -5.607 1.00 1.21 H new ATOM 0 HD2 LYS A 787 2.706 12.639 -7.575 1.00 1.35 H new ATOM 0 HD3 LYS A 787 2.812 11.078 -6.787 1.00 1.35 H new ATOM 0 HE2 LYS A 787 1.229 11.770 -5.060 1.00 1.27 H new ATOM 0 HE3 LYS A 787 1.227 13.417 -5.658 1.00 1.27 H new ATOM 0 HZ1 LYS A 787 -0.633 12.641 -6.660 1.00 1.80 H new ATOM 0 HZ2 LYS A 787 0.480 12.205 -7.865 1.00 1.80 H new ATOM 0 HZ3 LYS A 787 -0.075 11.041 -6.761 1.00 1.80 H new ATOM 173 N VAL A 788 6.249 9.501 -4.106 1.00 0.66 N ATOM 174 CA VAL A 788 6.534 9.172 -2.706 1.00 0.61 C ATOM 175 C VAL A 788 5.343 9.510 -1.806 1.00 0.70 C ATOM 176 O VAL A 788 5.328 10.532 -1.120 1.00 1.70 O ATOM 177 CB VAL A 788 7.802 9.893 -2.189 1.00 0.70 C ATOM 178 CG1 VAL A 788 8.190 9.383 -0.809 1.00 0.87 C ATOM 179 CG2 VAL A 788 8.956 9.717 -3.165 1.00 1.21 C ATOM 0 H VAL A 788 6.358 8.715 -4.747 1.00 0.66 H new ATOM 0 HA VAL A 788 6.715 8.098 -2.667 1.00 0.61 H new ATOM 0 HB VAL A 788 7.577 10.957 -2.110 1.00 0.70 H new ATOM 0 HG11 VAL A 788 9.084 9.904 -0.466 1.00 0.87 H new ATOM 0 HG12 VAL A 788 7.373 9.566 -0.111 1.00 0.87 H new ATOM 0 HG13 VAL A 788 8.391 8.313 -0.860 1.00 0.87 H new ATOM 0 HG21 VAL A 788 9.838 10.231 -2.783 1.00 1.21 H new ATOM 0 HG22 VAL A 788 9.177 8.656 -3.280 1.00 1.21 H new ATOM 0 HG23 VAL A 788 8.682 10.138 -4.132 1.00 1.21 H new ATOM 189 N TRP A 789 4.318 8.677 -1.881 1.00 0.50 N ATOM 190 CA TRP A 789 3.090 8.886 -1.121 1.00 0.33 C ATOM 191 C TRP A 789 3.354 8.955 0.377 1.00 0.29 C ATOM 192 O TRP A 789 3.948 8.046 0.951 1.00 0.34 O ATOM 193 CB TRP A 789 2.119 7.747 -1.395 1.00 0.32 C ATOM 194 CG TRP A 789 1.543 7.751 -2.772 1.00 0.34 C ATOM 195 CD1 TRP A 789 1.344 8.829 -3.586 1.00 0.39 C ATOM 196 CD2 TRP A 789 1.096 6.608 -3.500 1.00 0.34 C ATOM 197 NE1 TRP A 789 0.773 8.423 -4.767 1.00 0.42 N ATOM 198 CE2 TRP A 789 0.614 7.063 -4.734 1.00 0.39 C ATOM 199 CE3 TRP A 789 1.049 5.240 -3.221 1.00 0.34 C ATOM 200 CZ2 TRP A 789 0.091 6.204 -5.686 1.00 0.44 C ATOM 201 CZ3 TRP A 789 0.532 4.388 -4.171 1.00 0.40 C ATOM 202 CH2 TRP A 789 0.056 4.873 -5.390 1.00 0.44 C ATOM 0 H TRP A 789 4.310 7.841 -2.466 1.00 0.50 H new ATOM 0 HA TRP A 789 2.666 9.838 -1.439 1.00 0.33 H new ATOM 0 HB2 TRP A 789 2.632 6.800 -1.231 1.00 0.32 H new ATOM 0 HB3 TRP A 789 1.304 7.797 -0.673 1.00 0.32 H new ATOM 0 HD1 TRP A 789 1.598 9.849 -3.338 1.00 0.39 H new ATOM 0 HE1 TRP A 789 0.511 9.033 -5.541 1.00 0.42 H new ATOM 0 HE3 TRP A 789 1.411 4.858 -2.278 1.00 0.34 H new ATOM 0 HZ2 TRP A 789 -0.277 6.575 -6.631 1.00 0.44 H new ATOM 0 HZ3 TRP A 789 0.494 3.328 -3.970 1.00 0.40 H new ATOM 0 HH2 TRP A 789 -0.348 4.180 -6.114 1.00 0.44 H new ATOM 213 N ASN A 790 2.832 9.989 1.020 1.00 0.29 N ATOM 214 CA ASN A 790 2.955 10.136 2.469 1.00 0.32 C ATOM 215 C ASN A 790 1.856 9.340 3.186 1.00 0.37 C ATOM 216 O ASN A 790 1.195 9.838 4.094 1.00 0.82 O ATOM 217 CB ASN A 790 2.900 11.618 2.856 1.00 0.39 C ATOM 218 CG ASN A 790 3.199 11.857 4.325 1.00 1.20 C ATOM 219 OD1 ASN A 790 4.272 11.510 4.818 1.00 2.06 O ATOM 220 ND2 ASN A 790 2.248 12.451 5.028 1.00 1.79 N ATOM 0 H ASN A 790 2.317 10.742 0.563 1.00 0.29 H new ATOM 0 HA ASN A 790 3.919 9.735 2.782 1.00 0.32 H new ATOM 0 HB2 ASN A 790 3.616 12.173 2.250 1.00 0.39 H new ATOM 0 HB3 ASN A 790 1.911 12.013 2.623 1.00 0.39 H new ATOM 0 HD21 ASN A 790 2.389 12.639 6.021 1.00 1.79 H new ATOM 0 HD22 ASN A 790 1.374 12.721 4.577 1.00 1.79 H new ATOM 227 N PHE A 791 1.666 8.097 2.739 1.00 0.30 N ATOM 228 CA PHE A 791 0.683 7.162 3.306 1.00 0.25 C ATOM 229 C PHE A 791 -0.758 7.583 3.018 1.00 0.23 C ATOM 230 O PHE A 791 -1.532 6.790 2.499 1.00 0.21 O ATOM 231 CB PHE A 791 0.899 6.977 4.812 1.00 0.28 C ATOM 232 CG PHE A 791 0.030 5.919 5.430 1.00 0.30 C ATOM 233 CD1 PHE A 791 -0.119 4.685 4.820 1.00 0.30 C ATOM 234 CD2 PHE A 791 -0.644 6.160 6.616 1.00 0.42 C ATOM 235 CE1 PHE A 791 -0.922 3.711 5.381 1.00 0.36 C ATOM 236 CE2 PHE A 791 -1.448 5.192 7.182 1.00 0.47 C ATOM 237 CZ PHE A 791 -1.566 3.959 6.584 1.00 0.42 C ATOM 0 H PHE A 791 2.196 7.703 1.962 1.00 0.30 H new ATOM 0 HA PHE A 791 0.844 6.204 2.811 1.00 0.25 H new ATOM 0 HB2 PHE A 791 1.944 6.723 4.990 1.00 0.28 H new ATOM 0 HB3 PHE A 791 0.711 7.926 5.315 1.00 0.28 H new ATOM 0 HD1 PHE A 791 0.399 4.481 3.894 1.00 0.30 H new ATOM 0 HD2 PHE A 791 -0.539 7.118 7.104 1.00 0.42 H new ATOM 0 HE1 PHE A 791 -1.048 2.760 4.885 1.00 0.36 H new ATOM 0 HE2 PHE A 791 -1.985 5.403 8.095 1.00 0.47 H new ATOM 0 HZ PHE A 791 -2.159 3.186 7.050 1.00 0.42 H new ATOM 247 N ASP A 792 -1.120 8.815 3.351 1.00 0.26 N ATOM 248 CA ASP A 792 -2.482 9.300 3.125 1.00 0.29 C ATOM 249 C ASP A 792 -2.828 9.264 1.637 1.00 0.25 C ATOM 250 O ASP A 792 -3.904 8.807 1.250 1.00 0.26 O ATOM 251 CB ASP A 792 -2.647 10.717 3.685 1.00 0.38 C ATOM 252 CG ASP A 792 -4.043 11.281 3.483 1.00 1.13 C ATOM 253 OD1 ASP A 792 -4.385 11.655 2.342 1.00 1.86 O ATOM 254 OD2 ASP A 792 -4.806 11.357 4.469 1.00 1.74 O ATOM 0 H ASP A 792 -0.494 9.498 3.778 1.00 0.26 H new ATOM 0 HA ASP A 792 -3.173 8.641 3.650 1.00 0.29 H new ATOM 0 HB2 ASP A 792 -2.416 10.709 4.750 1.00 0.38 H new ATOM 0 HB3 ASP A 792 -1.923 11.376 3.207 1.00 0.38 H new ATOM 259 N ASP A 793 -1.867 9.650 0.806 1.00 0.24 N ATOM 260 CA ASP A 793 -2.029 9.586 -0.645 1.00 0.23 C ATOM 261 C ASP A 793 -2.158 8.141 -1.101 1.00 0.19 C ATOM 262 O ASP A 793 -3.003 7.804 -1.927 1.00 0.18 O ATOM 263 CB ASP A 793 -0.844 10.245 -1.358 1.00 0.28 C ATOM 264 CG ASP A 793 -0.871 11.756 -1.272 1.00 0.75 C ATOM 265 OD1 ASP A 793 -0.805 12.294 -0.145 1.00 1.36 O ATOM 266 OD2 ASP A 793 -0.955 12.417 -2.323 1.00 1.16 O ATOM 0 H ASP A 793 -0.964 10.012 1.112 1.00 0.24 H new ATOM 0 HA ASP A 793 -2.939 10.128 -0.904 1.00 0.23 H new ATOM 0 HB2 ASP A 793 0.085 9.878 -0.923 1.00 0.28 H new ATOM 0 HB3 ASP A 793 -0.845 9.946 -2.406 1.00 0.28 H new ATOM 271 N LEU A 794 -1.363 7.279 -0.491 1.00 0.18 N ATOM 272 CA LEU A 794 -1.415 5.854 -0.759 1.00 0.17 C ATOM 273 C LEU A 794 -2.770 5.278 -0.338 1.00 0.16 C ATOM 274 O LEU A 794 -3.416 4.568 -1.106 1.00 0.16 O ATOM 275 CB LEU A 794 -0.248 5.169 -0.030 1.00 0.19 C ATOM 276 CG LEU A 794 -0.452 3.701 0.345 1.00 0.19 C ATOM 277 CD1 LEU A 794 -0.506 2.824 -0.898 1.00 0.22 C ATOM 278 CD2 LEU A 794 0.650 3.231 1.280 1.00 0.22 C ATOM 0 H LEU A 794 -0.665 7.547 0.203 1.00 0.18 H new ATOM 0 HA LEU A 794 -1.312 5.670 -1.828 1.00 0.17 H new ATOM 0 HB2 LEU A 794 0.639 5.241 -0.660 1.00 0.19 H new ATOM 0 HB3 LEU A 794 -0.038 5.729 0.881 1.00 0.19 H new ATOM 0 HG LEU A 794 -1.407 3.614 0.863 1.00 0.19 H new ATOM 0 HD11 LEU A 794 -0.652 1.785 -0.604 1.00 0.22 H new ATOM 0 HD12 LEU A 794 -1.334 3.141 -1.532 1.00 0.22 H new ATOM 0 HD13 LEU A 794 0.429 2.917 -1.450 1.00 0.22 H new ATOM 0 HD21 LEU A 794 0.488 2.184 1.536 1.00 0.22 H new ATOM 0 HD22 LEU A 794 1.616 3.339 0.787 1.00 0.22 H new ATOM 0 HD23 LEU A 794 0.637 3.833 2.189 1.00 0.22 H new ATOM 290 N ILE A 795 -3.229 5.668 0.844 1.00 0.18 N ATOM 291 CA ILE A 795 -4.524 5.239 1.358 1.00 0.20 C ATOM 292 C ILE A 795 -5.664 5.670 0.439 1.00 0.19 C ATOM 293 O ILE A 795 -6.507 4.854 0.074 1.00 0.20 O ATOM 294 CB ILE A 795 -4.769 5.785 2.786 1.00 0.28 C ATOM 295 CG1 ILE A 795 -3.939 5.000 3.808 1.00 0.51 C ATOM 296 CG2 ILE A 795 -6.249 5.742 3.151 1.00 0.51 C ATOM 297 CD1 ILE A 795 -4.232 3.514 3.818 1.00 0.48 C ATOM 0 H ILE A 795 -2.717 6.288 1.472 1.00 0.18 H new ATOM 0 HA ILE A 795 -4.504 4.150 1.396 1.00 0.20 H new ATOM 0 HB ILE A 795 -4.453 6.828 2.805 1.00 0.28 H new ATOM 0 HG12 ILE A 795 -2.881 5.151 3.596 1.00 0.51 H new ATOM 0 HG13 ILE A 795 -4.126 5.405 4.803 1.00 0.51 H new ATOM 0 HG21 ILE A 795 -6.387 6.132 4.159 1.00 0.51 H new ATOM 0 HG22 ILE A 795 -6.815 6.351 2.446 1.00 0.51 H new ATOM 0 HG23 ILE A 795 -6.604 4.712 3.109 1.00 0.51 H new ATOM 0 HD11 ILE A 795 -3.607 3.025 4.566 1.00 0.48 H new ATOM 0 HD12 ILE A 795 -5.282 3.352 4.060 1.00 0.48 H new ATOM 0 HD13 ILE A 795 -4.017 3.094 2.835 1.00 0.48 H new ATOM 309 N MET A 796 -5.699 6.948 0.077 1.00 0.22 N ATOM 310 CA MET A 796 -6.775 7.467 -0.762 1.00 0.26 C ATOM 311 C MET A 796 -6.752 6.815 -2.143 1.00 0.22 C ATOM 312 O MET A 796 -7.803 6.500 -2.700 1.00 0.23 O ATOM 313 CB MET A 796 -6.725 9.000 -0.859 1.00 0.38 C ATOM 314 CG MET A 796 -5.515 9.561 -1.585 1.00 0.93 C ATOM 315 SD MET A 796 -5.753 9.668 -3.370 1.00 2.03 S ATOM 316 CE MET A 796 -4.112 10.153 -3.888 1.00 2.69 C ATOM 0 H MET A 796 -5.000 7.640 0.349 1.00 0.22 H new ATOM 0 HA MET A 796 -7.722 7.208 -0.288 1.00 0.26 H new ATOM 0 HB2 MET A 796 -7.626 9.346 -1.366 1.00 0.38 H new ATOM 0 HB3 MET A 796 -6.748 9.413 0.149 1.00 0.38 H new ATOM 0 HG2 MET A 796 -5.291 10.553 -1.194 1.00 0.93 H new ATOM 0 HG3 MET A 796 -4.649 8.933 -1.376 1.00 0.93 H new ATOM 0 HE1 MET A 796 -4.168 10.648 -4.858 1.00 2.69 H new ATOM 0 HE2 MET A 796 -3.687 10.838 -3.155 1.00 2.69 H new ATOM 0 HE3 MET A 796 -3.479 9.269 -3.968 1.00 2.69 H new ATOM 326 N ALA A 797 -5.553 6.554 -2.663 1.00 0.21 N ATOM 327 CA ALA A 797 -5.410 5.866 -3.941 1.00 0.22 C ATOM 328 C ALA A 797 -5.999 4.459 -3.854 1.00 0.21 C ATOM 329 O ALA A 797 -6.834 4.070 -4.675 1.00 0.26 O ATOM 330 CB ALA A 797 -3.947 5.812 -4.360 1.00 0.27 C ATOM 0 H ALA A 797 -4.671 6.809 -2.219 1.00 0.21 H new ATOM 0 HA ALA A 797 -5.960 6.424 -4.699 1.00 0.22 H new ATOM 0 HB1 ALA A 797 -3.861 5.295 -5.316 1.00 0.27 H new ATOM 0 HB2 ALA A 797 -3.559 6.826 -4.460 1.00 0.27 H new ATOM 0 HB3 ALA A 797 -3.372 5.276 -3.605 1.00 0.27 H new ATOM 336 N ILE A 798 -5.650 3.751 -2.785 1.00 0.20 N ATOM 337 CA ILE A 798 -6.217 2.436 -2.518 1.00 0.26 C ATOM 338 C ILE A 798 -7.729 2.531 -2.344 1.00 0.27 C ATOM 339 O ILE A 798 -8.477 1.699 -2.849 1.00 0.33 O ATOM 340 CB ILE A 798 -5.623 1.807 -1.239 1.00 0.31 C ATOM 341 CG1 ILE A 798 -4.123 1.588 -1.385 1.00 0.32 C ATOM 342 CG2 ILE A 798 -6.314 0.492 -0.931 1.00 0.43 C ATOM 343 CD1 ILE A 798 -3.465 1.071 -0.123 1.00 0.67 C ATOM 0 H ILE A 798 -4.975 4.068 -2.088 1.00 0.20 H new ATOM 0 HA ILE A 798 -5.972 1.807 -3.374 1.00 0.26 H new ATOM 0 HB ILE A 798 -5.789 2.498 -0.413 1.00 0.31 H new ATOM 0 HG12 ILE A 798 -3.944 0.881 -2.195 1.00 0.32 H new ATOM 0 HG13 ILE A 798 -3.652 2.528 -1.672 1.00 0.32 H new ATOM 0 HG21 ILE A 798 -5.886 0.059 -0.027 1.00 0.43 H new ATOM 0 HG22 ILE A 798 -7.379 0.667 -0.780 1.00 0.43 H new ATOM 0 HG23 ILE A 798 -6.174 -0.196 -1.764 1.00 0.43 H new ATOM 0 HD11 ILE A 798 -2.397 0.938 -0.298 1.00 0.67 H new ATOM 0 HD12 ILE A 798 -3.614 1.788 0.685 1.00 0.67 H new ATOM 0 HD13 ILE A 798 -3.910 0.115 0.154 1.00 0.67 H new ATOM 355 N ASN A 799 -8.154 3.510 -1.558 1.00 0.27 N ATOM 356 CA ASN A 799 -9.562 3.682 -1.225 1.00 0.33 C ATOM 357 C ASN A 799 -10.409 3.968 -2.455 1.00 0.31 C ATOM 358 O ASN A 799 -11.529 3.485 -2.555 1.00 0.40 O ATOM 359 CB ASN A 799 -9.744 4.799 -0.194 1.00 0.40 C ATOM 360 CG ASN A 799 -9.392 4.357 1.216 1.00 0.55 C ATOM 361 OD1 ASN A 799 -9.051 3.088 1.379 1.00 1.21 O flip ATOM 362 ND2 ASN A 799 -9.447 5.144 2.156 1.00 0.70 N flip ATOM 0 H ASN A 799 -7.537 4.204 -1.135 1.00 0.27 H new ATOM 0 HA ASN A 799 -9.904 2.740 -0.796 1.00 0.33 H new ATOM 0 HB2 ASN A 799 -9.120 5.649 -0.471 1.00 0.40 H new ATOM 0 HB3 ASN A 799 -10.778 5.143 -0.215 1.00 0.40 H new ATOM 0 HD21 ASN A 799 -9.714 6.115 1.993 1.00 0.70 H new ATOM 0 HD22 ASN A 799 -9.226 4.827 3.100 1.00 0.70 H new ATOM 369 N SER A 800 -9.890 4.775 -3.367 1.00 0.30 N ATOM 370 CA SER A 800 -10.601 5.072 -4.602 1.00 0.35 C ATOM 371 C SER A 800 -10.657 3.834 -5.501 1.00 0.33 C ATOM 372 O SER A 800 -11.673 3.565 -6.147 1.00 0.41 O ATOM 373 CB SER A 800 -9.954 6.257 -5.327 1.00 0.44 C ATOM 374 OG SER A 800 -8.539 6.208 -5.245 1.00 1.29 O ATOM 0 H SER A 800 -8.984 5.234 -3.277 1.00 0.30 H new ATOM 0 HA SER A 800 -11.625 5.352 -4.354 1.00 0.35 H new ATOM 0 HB2 SER A 800 -10.259 6.255 -6.373 1.00 0.44 H new ATOM 0 HB3 SER A 800 -10.312 7.190 -4.892 1.00 0.44 H new ATOM 0 HG SER A 800 -8.247 6.593 -4.392 1.00 1.29 H new ATOM 380 N LYS A 801 -9.551 3.095 -5.554 1.00 0.29 N ATOM 381 CA LYS A 801 -9.467 1.882 -6.365 1.00 0.36 C ATOM 382 C LYS A 801 -10.361 0.766 -5.822 1.00 0.43 C ATOM 383 O LYS A 801 -11.224 0.246 -6.528 1.00 0.58 O ATOM 384 CB LYS A 801 -8.024 1.393 -6.426 1.00 0.43 C ATOM 385 CG LYS A 801 -7.123 2.208 -7.338 1.00 0.86 C ATOM 386 CD LYS A 801 -7.371 1.881 -8.801 1.00 1.06 C ATOM 387 CE LYS A 801 -6.351 2.556 -9.703 1.00 1.13 C ATOM 388 NZ LYS A 801 -6.533 4.031 -9.753 1.00 1.95 N ATOM 0 H LYS A 801 -8.697 3.316 -5.042 1.00 0.29 H new ATOM 0 HA LYS A 801 -9.817 2.135 -7.366 1.00 0.36 H new ATOM 0 HB2 LYS A 801 -7.607 1.404 -5.419 1.00 0.43 H new ATOM 0 HB3 LYS A 801 -8.018 0.356 -6.762 1.00 0.43 H new ATOM 0 HG2 LYS A 801 -7.296 3.271 -7.167 1.00 0.86 H new ATOM 0 HG3 LYS A 801 -6.080 2.011 -7.092 1.00 0.86 H new ATOM 0 HD2 LYS A 801 -7.329 0.802 -8.946 1.00 1.06 H new ATOM 0 HD3 LYS A 801 -8.375 2.201 -9.081 1.00 1.06 H new ATOM 0 HE2 LYS A 801 -5.346 2.328 -9.347 1.00 1.13 H new ATOM 0 HE3 LYS A 801 -6.433 2.147 -10.710 1.00 1.13 H new ATOM 0 HZ1 LYS A 801 -5.816 4.448 -10.380 1.00 1.95 H new ATOM 0 HZ2 LYS A 801 -7.482 4.252 -10.118 1.00 1.95 H new ATOM 0 HZ3 LYS A 801 -6.429 4.426 -8.797 1.00 1.95 H new ATOM 402 N ILE A 802 -10.137 0.393 -4.567 1.00 0.39 N ATOM 403 CA ILE A 802 -10.913 -0.662 -3.929 1.00 0.52 C ATOM 404 C ILE A 802 -12.288 -0.139 -3.537 1.00 0.70 C ATOM 405 O ILE A 802 -12.412 0.997 -3.088 1.00 1.56 O ATOM 406 CB ILE A 802 -10.185 -1.231 -2.688 1.00 0.54 C ATOM 407 CG1 ILE A 802 -8.846 -1.853 -3.105 1.00 0.64 C ATOM 408 CG2 ILE A 802 -11.052 -2.263 -1.976 1.00 0.71 C ATOM 409 CD1 ILE A 802 -8.064 -2.446 -1.954 1.00 0.71 C ATOM 0 H ILE A 802 -9.421 0.808 -3.970 1.00 0.39 H new ATOM 0 HA ILE A 802 -11.029 -1.472 -4.649 1.00 0.52 H new ATOM 0 HB ILE A 802 -9.994 -0.413 -1.993 1.00 0.54 H new ATOM 0 HG12 ILE A 802 -9.032 -2.631 -3.845 1.00 0.64 H new ATOM 0 HG13 ILE A 802 -8.237 -1.090 -3.591 1.00 0.64 H new ATOM 0 HG21 ILE A 802 -10.519 -2.649 -1.107 1.00 0.71 H new ATOM 0 HG22 ILE A 802 -11.982 -1.796 -1.653 1.00 0.71 H new ATOM 0 HG23 ILE A 802 -11.275 -3.083 -2.658 1.00 0.71 H new ATOM 0 HD11 ILE A 802 -7.130 -2.866 -2.327 1.00 0.71 H new ATOM 0 HD12 ILE A 802 -7.845 -1.667 -1.223 1.00 0.71 H new ATOM 0 HD13 ILE A 802 -8.652 -3.232 -1.481 1.00 0.71 H new ATOM 421 N SER A 803 -13.317 -0.946 -3.777 1.00 1.05 N ATOM 422 CA SER A 803 -14.688 -0.549 -3.534 1.00 1.14 C ATOM 423 C SER A 803 -15.060 0.610 -4.456 1.00 1.66 C ATOM 424 O SER A 803 -15.624 1.621 -4.034 1.00 2.28 O ATOM 425 CB SER A 803 -14.861 -0.192 -2.067 1.00 2.03 C ATOM 426 OG SER A 803 -14.585 -1.318 -1.242 1.00 2.88 O ATOM 0 H SER A 803 -13.217 -1.892 -4.145 1.00 1.05 H new ATOM 0 HA SER A 803 -15.364 -1.375 -3.756 1.00 1.14 H new ATOM 0 HB2 SER A 803 -14.194 0.629 -1.806 1.00 2.03 H new ATOM 0 HB3 SER A 803 -15.879 0.155 -1.889 1.00 2.03 H new ATOM 0 HG SER A 803 -15.120 -1.262 -0.423 1.00 2.88 H new ATOM 432 N ASN A 804 -14.695 0.439 -5.725 1.00 2.33 N ATOM 433 CA ASN A 804 -14.912 1.440 -6.768 1.00 3.40 C ATOM 434 C ASN A 804 -16.378 1.825 -6.889 1.00 3.88 C ATOM 435 O ASN A 804 -16.703 2.959 -7.238 1.00 4.66 O ATOM 436 CB ASN A 804 -14.415 0.898 -8.104 1.00 4.12 C ATOM 437 CG ASN A 804 -14.659 1.856 -9.250 1.00 4.56 C ATOM 438 OD1 ASN A 804 -14.047 2.919 -9.335 1.00 5.02 O ATOM 439 ND2 ASN A 804 -15.569 1.489 -10.129 1.00 4.87 N ATOM 0 H ASN A 804 -14.236 -0.407 -6.062 1.00 2.33 H new ATOM 0 HA ASN A 804 -14.355 2.335 -6.493 1.00 3.40 H new ATOM 0 HB2 ASN A 804 -13.348 0.688 -8.032 1.00 4.12 H new ATOM 0 HB3 ASN A 804 -14.912 -0.049 -8.315 1.00 4.12 H new ATOM 0 HD21 ASN A 804 -15.789 2.096 -10.919 1.00 4.87 H new ATOM 0 HD22 ASN A 804 -16.053 0.598 -10.020 1.00 4.87 H new ATOM 446 N THR A 805 -17.253 0.860 -6.658 1.00 3.74 N ATOM 447 CA THR A 805 -18.683 1.076 -6.777 1.00 4.53 C ATOM 448 C THR A 805 -19.152 2.184 -5.837 1.00 4.65 C ATOM 449 O THR A 805 -19.965 3.031 -6.217 1.00 5.32 O ATOM 450 CB THR A 805 -19.442 -0.220 -6.475 1.00 4.91 C ATOM 451 OG1 THR A 805 -18.501 -1.294 -6.308 1.00 5.49 O ATOM 452 CG2 THR A 805 -20.402 -0.549 -7.602 1.00 4.80 C ATOM 0 H THR A 805 -16.993 -0.088 -6.385 1.00 3.74 H new ATOM 0 HA THR A 805 -18.892 1.384 -7.801 1.00 4.53 H new ATOM 0 HB THR A 805 -20.017 -0.089 -5.558 1.00 4.91 H new ATOM 0 HG1 THR A 805 -18.984 -2.124 -6.113 1.00 5.49 H new ATOM 0 HG21 THR A 805 -20.932 -1.473 -7.370 1.00 4.80 H new ATOM 0 HG22 THR A 805 -21.120 0.263 -7.717 1.00 4.80 H new ATOM 0 HG23 THR A 805 -19.844 -0.674 -8.530 1.00 4.80 H new ATOM 460 N HIS A 806 -18.535 2.244 -4.660 1.00 4.26 N ATOM 461 CA HIS A 806 -18.789 3.322 -3.712 1.00 4.59 C ATOM 462 C HIS A 806 -18.008 4.569 -4.126 1.00 4.36 C ATOM 463 O HIS A 806 -17.875 4.862 -5.313 1.00 4.80 O ATOM 464 CB HIS A 806 -18.381 2.895 -2.294 1.00 5.01 C ATOM 465 CG HIS A 806 -19.128 1.709 -1.761 1.00 5.39 C ATOM 466 ND1 HIS A 806 -18.832 1.126 -0.550 1.00 5.99 N ATOM 467 CD2 HIS A 806 -20.161 1.000 -2.274 1.00 5.63 C ATOM 468 CE1 HIS A 806 -19.649 0.111 -0.341 1.00 6.49 C ATOM 469 NE2 HIS A 806 -20.466 0.014 -1.372 1.00 6.32 N ATOM 0 H HIS A 806 -17.854 1.556 -4.340 1.00 4.26 H new ATOM 0 HA HIS A 806 -19.855 3.548 -3.714 1.00 4.59 H new ATOM 0 HB2 HIS A 806 -17.315 2.669 -2.289 1.00 5.01 H new ATOM 0 HB3 HIS A 806 -18.531 3.737 -1.618 1.00 5.01 H new ATOM 0 HD2 HIS A 806 -20.653 1.178 -3.219 1.00 5.63 H new ATOM 0 HE1 HIS A 806 -19.649 -0.531 0.527 1.00 6.49 H new ATOM 0 HE2 HIS A 806 -21.204 -0.681 -1.480 1.00 6.32 H new ATOM 478 N ASN A 807 -17.387 5.228 -3.159 1.00 4.08 N ATOM 479 CA ASN A 807 -16.497 6.337 -3.454 1.00 4.33 C ATOM 480 C ASN A 807 -15.105 6.005 -2.957 1.00 3.86 C ATOM 481 O ASN A 807 -14.166 5.871 -3.741 1.00 4.10 O ATOM 482 CB ASN A 807 -16.986 7.636 -2.810 1.00 4.87 C ATOM 483 CG ASN A 807 -18.343 8.079 -3.322 1.00 5.24 C ATOM 484 OD1 ASN A 807 -19.369 7.472 -3.013 1.00 5.49 O ATOM 485 ND2 ASN A 807 -18.353 9.138 -4.114 1.00 5.72 N ATOM 0 H ASN A 807 -17.484 5.014 -2.166 1.00 4.08 H new ATOM 0 HA ASN A 807 -16.482 6.489 -4.533 1.00 4.33 H new ATOM 0 HB2 ASN A 807 -17.038 7.502 -1.730 1.00 4.87 H new ATOM 0 HB3 ASN A 807 -16.258 8.425 -2.999 1.00 4.87 H new ATOM 0 HD21 ASN A 807 -19.235 9.482 -4.495 1.00 5.72 H new ATOM 0 HD22 ASN A 807 -17.479 9.611 -4.344 1.00 5.72 H new ATOM 492 N ASN A 808 -14.992 5.811 -1.652 1.00 3.63 N ATOM 493 CA ASN A 808 -13.734 5.425 -1.034 1.00 3.49 C ATOM 494 C ASN A 808 -13.967 4.299 -0.038 1.00 2.65 C ATOM 495 O ASN A 808 -14.951 4.311 0.702 1.00 3.08 O ATOM 496 CB ASN A 808 -13.105 6.616 -0.312 1.00 4.33 C ATOM 497 CG ASN A 808 -12.767 7.754 -1.248 1.00 4.99 C ATOM 498 OD1 ASN A 808 -11.647 7.858 -1.746 1.00 5.77 O ATOM 499 ND2 ASN A 808 -13.753 8.588 -1.525 1.00 5.03 N ATOM 0 H ASN A 808 -15.765 5.916 -0.995 1.00 3.63 H new ATOM 0 HA ASN A 808 -13.057 5.085 -1.817 1.00 3.49 H new ATOM 0 HB2 ASN A 808 -13.791 6.974 0.456 1.00 4.33 H new ATOM 0 HB3 ASN A 808 -12.199 6.289 0.198 1.00 4.33 H new ATOM 0 HD21 ASN A 808 -13.602 9.358 -2.177 1.00 5.03 H new ATOM 0 HD22 ASN A 808 -14.666 8.462 -1.087 1.00 5.03 H new ATOM 506 N ASN A 809 -13.089 3.307 -0.055 1.00 1.96 N ATOM 507 CA ASN A 809 -13.197 2.170 0.854 1.00 1.56 C ATOM 508 C ASN A 809 -13.050 2.629 2.307 1.00 1.72 C ATOM 509 O ASN A 809 -13.776 2.166 3.189 1.00 2.42 O ATOM 510 CB ASN A 809 -12.139 1.116 0.505 1.00 1.91 C ATOM 511 CG ASN A 809 -12.151 -0.080 1.445 1.00 2.28 C ATOM 512 OD1 ASN A 809 -11.627 -0.020 2.557 1.00 3.06 O ATOM 513 ND2 ASN A 809 -12.760 -1.173 1.010 1.00 2.55 N ATOM 0 H ASN A 809 -12.291 3.264 -0.689 1.00 1.96 H new ATOM 0 HA ASN A 809 -14.184 1.721 0.741 1.00 1.56 H new ATOM 0 HB2 ASN A 809 -12.304 0.770 -0.515 1.00 1.91 H new ATOM 0 HB3 ASN A 809 -11.153 1.579 0.529 1.00 1.91 H new ATOM 0 HD21 ASN A 809 -12.806 -2.002 1.603 1.00 2.55 H new ATOM 0 HD22 ASN A 809 -13.183 -1.186 0.082 1.00 2.55 H new ATOM 520 N ILE A 810 -12.147 3.591 2.520 1.00 1.83 N ATOM 521 CA ILE A 810 -11.899 4.181 3.833 1.00 2.18 C ATOM 522 C ILE A 810 -11.232 3.174 4.760 1.00 1.94 C ATOM 523 O ILE A 810 -11.895 2.319 5.348 1.00 2.25 O ATOM 524 CB ILE A 810 -13.189 4.723 4.490 1.00 2.63 C ATOM 525 CG1 ILE A 810 -13.848 5.772 3.590 1.00 3.05 C ATOM 526 CG2 ILE A 810 -12.891 5.315 5.862 1.00 3.04 C ATOM 527 CD1 ILE A 810 -12.961 6.962 3.289 1.00 3.44 C ATOM 0 H ILE A 810 -11.565 3.983 1.779 1.00 1.83 H new ATOM 0 HA ILE A 810 -11.229 5.026 3.673 1.00 2.18 H new ATOM 0 HB ILE A 810 -13.880 3.890 4.619 1.00 2.63 H new ATOM 0 HG12 ILE A 810 -14.139 5.301 2.651 1.00 3.05 H new ATOM 0 HG13 ILE A 810 -14.763 6.124 4.067 1.00 3.05 H new ATOM 0 HG21 ILE A 810 -13.814 5.690 6.305 1.00 3.04 H new ATOM 0 HG22 ILE A 810 -12.466 4.545 6.506 1.00 3.04 H new ATOM 0 HG23 ILE A 810 -12.180 6.134 5.758 1.00 3.04 H new ATOM 0 HD11 ILE A 810 -13.496 7.661 2.647 1.00 3.44 H new ATOM 0 HD12 ILE A 810 -12.690 7.459 4.221 1.00 3.44 H new ATOM 0 HD13 ILE A 810 -12.057 6.623 2.783 1.00 3.44 H new ATOM 539 N SER A 811 -9.912 3.296 4.868 1.00 1.61 N ATOM 540 CA SER A 811 -9.104 2.418 5.715 1.00 1.34 C ATOM 541 C SER A 811 -9.304 0.949 5.330 1.00 1.12 C ATOM 542 O SER A 811 -10.157 0.259 5.894 1.00 1.24 O ATOM 543 CB SER A 811 -9.453 2.639 7.191 1.00 1.36 C ATOM 544 OG SER A 811 -9.329 4.010 7.540 1.00 1.89 O ATOM 0 H SER A 811 -9.371 4.005 4.372 1.00 1.61 H new ATOM 0 HA SER A 811 -8.054 2.666 5.562 1.00 1.34 H new ATOM 0 HB2 SER A 811 -10.471 2.301 7.383 1.00 1.36 H new ATOM 0 HB3 SER A 811 -8.794 2.039 7.819 1.00 1.36 H new ATOM 0 HG SER A 811 -9.558 4.129 8.485 1.00 1.89 H new ATOM 550 N PRO A 812 -8.539 0.462 4.334 1.00 0.88 N ATOM 551 CA PRO A 812 -8.666 -0.912 3.841 1.00 0.80 C ATOM 552 C PRO A 812 -8.392 -1.927 4.928 1.00 0.77 C ATOM 553 O PRO A 812 -7.292 -1.979 5.482 1.00 0.82 O ATOM 554 CB PRO A 812 -7.623 -1.007 2.719 1.00 0.77 C ATOM 555 CG PRO A 812 -7.314 0.405 2.353 1.00 0.75 C ATOM 556 CD PRO A 812 -7.521 1.222 3.596 1.00 0.82 C ATOM 0 HA PRO A 812 -9.676 -1.130 3.495 1.00 0.80 H new ATOM 0 HB2 PRO A 812 -6.729 -1.531 3.056 1.00 0.77 H new ATOM 0 HB3 PRO A 812 -8.013 -1.559 1.864 1.00 0.77 H new ATOM 0 HG2 PRO A 812 -6.289 0.497 1.994 1.00 0.75 H new ATOM 0 HG3 PRO A 812 -7.965 0.749 1.550 1.00 0.75 H new ATOM 0 HD2 PRO A 812 -6.600 1.322 4.170 1.00 0.82 H new ATOM 0 HD3 PRO A 812 -7.863 2.230 3.362 1.00 0.82 H new ATOM 564 N ILE A 813 -9.455 -2.622 5.323 1.00 0.87 N ATOM 565 CA ILE A 813 -9.432 -3.510 6.475 1.00 0.96 C ATOM 566 C ILE A 813 -9.343 -2.684 7.747 1.00 0.96 C ATOM 567 O ILE A 813 -10.310 -2.585 8.501 1.00 1.64 O ATOM 568 CB ILE A 813 -8.246 -4.506 6.435 1.00 1.06 C ATOM 569 CG1 ILE A 813 -8.263 -5.315 5.137 1.00 1.46 C ATOM 570 CG2 ILE A 813 -8.285 -5.437 7.638 1.00 1.22 C ATOM 571 CD1 ILE A 813 -9.527 -6.120 4.940 1.00 1.67 C ATOM 0 H ILE A 813 -10.358 -2.583 4.850 1.00 0.87 H new ATOM 0 HA ILE A 813 -10.353 -4.093 6.453 1.00 0.96 H new ATOM 0 HB ILE A 813 -7.320 -3.932 6.472 1.00 1.06 H new ATOM 0 HG12 ILE A 813 -8.140 -4.635 4.294 1.00 1.46 H new ATOM 0 HG13 ILE A 813 -7.408 -5.990 5.129 1.00 1.46 H new ATOM 0 HG21 ILE A 813 -7.444 -6.128 7.591 1.00 1.22 H new ATOM 0 HG22 ILE A 813 -8.221 -4.850 8.554 1.00 1.22 H new ATOM 0 HG23 ILE A 813 -9.218 -6.000 7.632 1.00 1.22 H new ATOM 0 HD11 ILE A 813 -9.467 -6.667 3.999 1.00 1.67 H new ATOM 0 HD12 ILE A 813 -9.641 -6.825 5.763 1.00 1.67 H new ATOM 0 HD13 ILE A 813 -10.386 -5.449 4.915 1.00 1.67 H new ATOM 583 N THR A 814 -8.198 -2.029 7.920 1.00 0.83 N ATOM 584 CA THR A 814 -7.933 -1.169 9.061 1.00 0.84 C ATOM 585 C THR A 814 -6.445 -0.810 9.104 1.00 0.71 C ATOM 586 O THR A 814 -6.075 0.350 9.283 1.00 1.08 O ATOM 587 CB THR A 814 -8.344 -1.854 10.385 1.00 1.10 C ATOM 588 OG1 THR A 814 -7.906 -1.085 11.511 1.00 1.03 O ATOM 589 CG2 THR A 814 -7.776 -3.264 10.456 1.00 1.90 C ATOM 0 H THR A 814 -7.421 -2.084 7.261 1.00 0.83 H new ATOM 0 HA THR A 814 -8.527 -0.262 8.949 1.00 0.84 H new ATOM 0 HB THR A 814 -9.432 -1.915 10.412 1.00 1.10 H new ATOM 0 HG1 THR A 814 -8.177 -1.534 12.339 1.00 1.03 H new ATOM 0 HG21 THR A 814 -8.076 -3.730 11.395 1.00 1.90 H new ATOM 0 HG22 THR A 814 -8.157 -3.852 9.621 1.00 1.90 H new ATOM 0 HG23 THR A 814 -6.688 -3.221 10.403 1.00 1.90 H new ATOM 597 N LYS A 815 -5.594 -1.820 8.942 1.00 0.61 N ATOM 598 CA LYS A 815 -4.153 -1.628 9.013 1.00 0.82 C ATOM 599 C LYS A 815 -3.546 -1.660 7.624 1.00 0.88 C ATOM 600 O LYS A 815 -2.649 -0.883 7.326 1.00 1.68 O ATOM 601 CB LYS A 815 -3.498 -2.720 9.866 1.00 1.16 C ATOM 602 CG LYS A 815 -4.276 -3.090 11.121 1.00 1.29 C ATOM 603 CD LYS A 815 -4.568 -1.880 11.993 1.00 1.45 C ATOM 604 CE LYS A 815 -3.301 -1.222 12.504 1.00 1.74 C ATOM 605 NZ LYS A 815 -3.596 -0.139 13.478 1.00 2.52 N ATOM 0 H LYS A 815 -5.881 -2.782 8.760 1.00 0.61 H new ATOM 0 HA LYS A 815 -3.971 -0.656 9.472 1.00 0.82 H new ATOM 0 HB2 LYS A 815 -3.371 -3.614 9.255 1.00 1.16 H new ATOM 0 HB3 LYS A 815 -2.501 -2.388 10.156 1.00 1.16 H new ATOM 0 HG2 LYS A 815 -5.215 -3.566 10.837 1.00 1.29 H new ATOM 0 HG3 LYS A 815 -3.708 -3.822 11.696 1.00 1.29 H new ATOM 0 HD2 LYS A 815 -5.147 -1.154 11.422 1.00 1.45 H new ATOM 0 HD3 LYS A 815 -5.184 -2.184 12.839 1.00 1.45 H new ATOM 0 HE2 LYS A 815 -2.667 -1.972 12.976 1.00 1.74 H new ATOM 0 HE3 LYS A 815 -2.740 -0.813 11.664 1.00 1.74 H new ATOM 0 HZ1 LYS A 815 -2.705 0.287 13.804 1.00 2.52 H new ATOM 0 HZ2 LYS A 815 -4.180 0.590 13.021 1.00 2.52 H new ATOM 0 HZ3 LYS A 815 -4.109 -0.534 14.292 1.00 2.52 H new ATOM 619 N ILE A 816 -4.008 -2.639 6.834 1.00 0.43 N ATOM 620 CA ILE A 816 -3.485 -2.959 5.496 1.00 0.34 C ATOM 621 C ILE A 816 -2.100 -3.602 5.592 1.00 0.30 C ATOM 622 O ILE A 816 -1.301 -3.309 6.491 1.00 0.33 O ATOM 623 CB ILE A 816 -3.435 -1.766 4.488 1.00 0.39 C ATOM 624 CG1 ILE A 816 -2.110 -1.004 4.572 1.00 0.63 C ATOM 625 CG2 ILE A 816 -4.602 -0.814 4.701 1.00 0.55 C ATOM 626 CD1 ILE A 816 -1.962 0.088 3.533 1.00 1.06 C ATOM 0 H ILE A 816 -4.777 -3.248 7.115 1.00 0.43 H new ATOM 0 HA ILE A 816 -4.213 -3.660 5.087 1.00 0.34 H new ATOM 0 HB ILE A 816 -3.514 -2.194 3.489 1.00 0.39 H new ATOM 0 HG12 ILE A 816 -2.019 -0.562 5.564 1.00 0.63 H new ATOM 0 HG13 ILE A 816 -1.288 -1.711 4.461 1.00 0.63 H new ATOM 0 HG21 ILE A 816 -4.539 0.005 3.985 1.00 0.55 H new ATOM 0 HG22 ILE A 816 -5.540 -1.350 4.557 1.00 0.55 H new ATOM 0 HG23 ILE A 816 -4.565 -0.414 5.714 1.00 0.55 H new ATOM 0 HD11 ILE A 816 -0.998 0.581 3.658 1.00 1.06 H new ATOM 0 HD12 ILE A 816 -2.020 -0.348 2.536 1.00 1.06 H new ATOM 0 HD13 ILE A 816 -2.762 0.818 3.656 1.00 1.06 H new ATOM 638 N LYS A 817 -1.817 -4.466 4.641 1.00 0.26 N ATOM 639 CA LYS A 817 -0.539 -5.142 4.565 1.00 0.24 C ATOM 640 C LYS A 817 0.001 -4.924 3.168 1.00 0.23 C ATOM 641 O LYS A 817 -0.771 -4.692 2.245 1.00 0.24 O ATOM 642 CB LYS A 817 -0.714 -6.637 4.863 1.00 0.33 C ATOM 643 CG LYS A 817 0.580 -7.408 5.058 1.00 0.74 C ATOM 644 CD LYS A 817 0.307 -8.887 5.271 1.00 0.68 C ATOM 645 CE LYS A 817 -0.523 -9.132 6.520 1.00 1.18 C ATOM 646 NZ LYS A 817 0.315 -9.255 7.742 1.00 1.35 N ATOM 0 H LYS A 817 -2.467 -4.720 3.897 1.00 0.26 H new ATOM 0 HA LYS A 817 0.159 -4.746 5.303 1.00 0.24 H new ATOM 0 HB2 LYS A 817 -1.322 -6.744 5.761 1.00 0.33 H new ATOM 0 HB3 LYS A 817 -1.271 -7.093 4.044 1.00 0.33 H new ATOM 0 HG2 LYS A 817 1.221 -7.275 4.187 1.00 0.74 H new ATOM 0 HG3 LYS A 817 1.120 -7.007 5.916 1.00 0.74 H new ATOM 0 HD2 LYS A 817 -0.215 -9.289 4.403 1.00 0.68 H new ATOM 0 HD3 LYS A 817 1.252 -9.424 5.351 1.00 0.68 H new ATOM 0 HE2 LYS A 817 -1.231 -8.313 6.649 1.00 1.18 H new ATOM 0 HE3 LYS A 817 -1.109 -10.042 6.391 1.00 1.18 H new ATOM 0 HZ1 LYS A 817 0.205 -10.208 8.144 1.00 1.35 H new ATOM 0 HZ2 LYS A 817 1.313 -9.096 7.496 1.00 1.35 H new ATOM 0 HZ3 LYS A 817 0.014 -8.547 8.442 1.00 1.35 H new ATOM 660 N TYR A 818 1.298 -4.806 3.036 1.00 0.20 N ATOM 661 CA TYR A 818 1.871 -4.400 1.776 1.00 0.19 C ATOM 662 C TYR A 818 2.927 -5.394 1.333 1.00 0.18 C ATOM 663 O TYR A 818 3.506 -6.115 2.146 1.00 0.19 O ATOM 664 CB TYR A 818 2.437 -2.967 1.861 1.00 0.20 C ATOM 665 CG TYR A 818 3.808 -2.852 2.498 1.00 0.20 C ATOM 666 CD1 TYR A 818 4.957 -3.087 1.757 1.00 0.23 C ATOM 667 CD2 TYR A 818 3.952 -2.516 3.838 1.00 0.25 C ATOM 668 CE1 TYR A 818 6.205 -2.997 2.330 1.00 0.25 C ATOM 669 CE2 TYR A 818 5.200 -2.417 4.417 1.00 0.27 C ATOM 670 CZ TYR A 818 6.323 -2.661 3.658 1.00 0.26 C ATOM 671 OH TYR A 818 7.571 -2.573 4.232 1.00 0.30 O ATOM 0 H TYR A 818 1.974 -4.984 3.779 1.00 0.20 H new ATOM 0 HA TYR A 818 1.083 -4.390 1.023 1.00 0.19 H new ATOM 0 HB2 TYR A 818 2.486 -2.552 0.854 1.00 0.20 H new ATOM 0 HB3 TYR A 818 1.738 -2.350 2.426 1.00 0.20 H new ATOM 0 HD1 TYR A 818 4.871 -3.345 0.712 1.00 0.23 H new ATOM 0 HD2 TYR A 818 3.072 -2.329 4.436 1.00 0.25 H new ATOM 0 HE1 TYR A 818 7.088 -3.190 1.739 1.00 0.25 H new ATOM 0 HE2 TYR A 818 5.296 -2.150 5.459 1.00 0.27 H new ATOM 0 HH TYR A 818 7.504 -2.105 5.090 1.00 0.30 H new ATOM 681 N GLN A 819 3.012 -5.556 0.032 1.00 0.17 N ATOM 682 CA GLN A 819 3.858 -6.553 -0.582 1.00 0.19 C ATOM 683 C GLN A 819 4.734 -5.878 -1.617 1.00 0.19 C ATOM 684 O GLN A 819 4.347 -4.865 -2.196 1.00 0.18 O ATOM 685 CB GLN A 819 3.009 -7.651 -1.241 1.00 0.22 C ATOM 686 CG GLN A 819 3.821 -8.749 -1.919 1.00 0.35 C ATOM 687 CD GLN A 819 3.013 -9.536 -2.935 1.00 0.45 C ATOM 688 OE1 GLN A 819 3.537 -9.656 -4.144 1.00 1.08 O flip ATOM 689 NE2 GLN A 819 1.932 -10.038 -2.639 1.00 0.90 N flip ATOM 0 H GLN A 819 2.489 -4.992 -0.637 1.00 0.17 H new ATOM 0 HA GLN A 819 4.480 -7.021 0.181 1.00 0.19 H new ATOM 0 HB2 GLN A 819 2.369 -8.103 -0.483 1.00 0.22 H new ATOM 0 HB3 GLN A 819 2.352 -7.192 -1.980 1.00 0.22 H new ATOM 0 HG2 GLN A 819 4.684 -8.303 -2.414 1.00 0.35 H new ATOM 0 HG3 GLN A 819 4.206 -9.431 -1.161 1.00 0.35 H new ATOM 0 HE21 GLN A 819 1.558 -9.925 -1.697 1.00 0.90 H new ATOM 0 HE22 GLN A 819 1.408 -10.568 -3.335 1.00 0.90 H new ATOM 698 N ASP A 820 5.940 -6.376 -1.766 1.00 0.22 N ATOM 699 CA ASP A 820 6.925 -5.742 -2.617 1.00 0.24 C ATOM 700 C ASP A 820 7.448 -6.752 -3.623 1.00 0.28 C ATOM 701 O ASP A 820 7.349 -7.963 -3.387 1.00 0.38 O ATOM 702 CB ASP A 820 8.071 -5.169 -1.776 1.00 0.31 C ATOM 703 CG ASP A 820 8.819 -6.223 -0.987 1.00 0.96 C ATOM 704 OD1 ASP A 820 9.547 -7.037 -1.596 1.00 1.38 O ATOM 705 OD2 ASP A 820 8.680 -6.243 0.248 1.00 1.73 O ATOM 0 H ASP A 820 6.266 -7.226 -1.305 1.00 0.22 H new ATOM 0 HA ASP A 820 6.458 -4.916 -3.154 1.00 0.24 H new ATOM 0 HB2 ASP A 820 8.771 -4.651 -2.432 1.00 0.31 H new ATOM 0 HB3 ASP A 820 7.670 -4.425 -1.087 1.00 0.31 H new ATOM 710 N GLU A 821 7.761 -6.240 -4.819 1.00 0.28 N ATOM 711 CA GLU A 821 8.088 -7.046 -6.002 1.00 0.38 C ATOM 712 C GLU A 821 8.927 -8.282 -5.677 1.00 0.85 C ATOM 713 O GLU A 821 8.718 -9.348 -6.259 1.00 0.63 O ATOM 714 CB GLU A 821 8.829 -6.168 -7.014 1.00 1.20 C ATOM 715 CG GLU A 821 9.128 -6.851 -8.339 1.00 1.63 C ATOM 716 CD GLU A 821 7.878 -7.202 -9.121 1.00 2.62 C ATOM 717 OE1 GLU A 821 7.094 -8.050 -8.646 1.00 3.38 O ATOM 718 OE2 GLU A 821 7.661 -6.620 -10.205 1.00 3.04 O ATOM 0 H GLU A 821 7.795 -5.236 -4.995 1.00 0.28 H new ATOM 0 HA GLU A 821 7.148 -7.410 -6.417 1.00 0.38 H new ATOM 0 HB2 GLU A 821 8.234 -5.275 -7.206 1.00 1.20 H new ATOM 0 HB3 GLU A 821 9.768 -5.837 -6.570 1.00 1.20 H new ATOM 0 HG2 GLU A 821 9.757 -6.198 -8.944 1.00 1.63 H new ATOM 0 HG3 GLU A 821 9.700 -7.760 -8.152 1.00 1.63 H new ATOM 725 N ASP A 822 9.882 -8.129 -4.774 1.00 1.90 N ATOM 726 CA ASP A 822 10.787 -9.226 -4.415 1.00 2.86 C ATOM 727 C ASP A 822 10.014 -10.447 -3.922 1.00 2.24 C ATOM 728 O ASP A 822 10.425 -11.589 -4.143 1.00 2.49 O ATOM 729 CB ASP A 822 11.786 -8.785 -3.347 1.00 3.96 C ATOM 730 CG ASP A 822 12.911 -9.784 -3.167 1.00 5.04 C ATOM 731 OD1 ASP A 822 13.669 -10.017 -4.136 1.00 5.45 O ATOM 732 OD2 ASP A 822 13.054 -10.341 -2.058 1.00 5.63 O ATOM 0 H ASP A 822 10.056 -7.258 -4.272 1.00 1.90 H new ATOM 0 HA ASP A 822 11.332 -9.501 -5.318 1.00 2.86 H new ATOM 0 HB2 ASP A 822 12.203 -7.816 -3.621 1.00 3.96 H new ATOM 0 HB3 ASP A 822 11.266 -8.652 -2.398 1.00 3.96 H new ATOM 737 N GLY A 823 8.880 -10.198 -3.285 1.00 1.39 N ATOM 738 CA GLY A 823 8.044 -11.272 -2.791 1.00 0.79 C ATOM 739 C GLY A 823 7.987 -11.282 -1.283 1.00 0.74 C ATOM 740 O GLY A 823 8.221 -12.309 -0.645 1.00 0.91 O ATOM 0 H GLY A 823 8.521 -9.261 -3.100 1.00 1.39 H new ATOM 0 HA2 GLY A 823 7.037 -11.164 -3.193 1.00 0.79 H new ATOM 0 HA3 GLY A 823 8.429 -12.227 -3.148 1.00 0.79 H new ATOM 744 N ASP A 824 7.746 -10.115 -0.711 1.00 0.55 N ATOM 745 CA ASP A 824 7.777 -9.952 0.741 1.00 0.53 C ATOM 746 C ASP A 824 6.506 -9.282 1.239 1.00 0.40 C ATOM 747 O ASP A 824 5.885 -8.502 0.516 1.00 0.32 O ATOM 748 CB ASP A 824 9.007 -9.149 1.170 1.00 0.61 C ATOM 749 CG ASP A 824 9.220 -9.154 2.672 1.00 0.97 C ATOM 750 OD1 ASP A 824 9.272 -10.246 3.270 1.00 1.42 O ATOM 751 OD2 ASP A 824 9.298 -8.060 3.270 1.00 1.47 O ATOM 0 H ASP A 824 7.526 -9.263 -1.226 1.00 0.55 H new ATOM 0 HA ASP A 824 7.839 -10.944 1.189 1.00 0.53 H new ATOM 0 HB2 ASP A 824 9.891 -9.559 0.681 1.00 0.61 H new ATOM 0 HB3 ASP A 824 8.901 -8.120 0.826 1.00 0.61 H new ATOM 756 N PHE A 825 6.089 -9.639 2.445 1.00 0.43 N ATOM 757 CA PHE A 825 4.853 -9.125 3.019 1.00 0.38 C ATOM 758 C PHE A 825 5.135 -8.481 4.362 1.00 0.40 C ATOM 759 O PHE A 825 5.771 -9.068 5.240 1.00 0.47 O ATOM 760 CB PHE A 825 3.835 -10.250 3.238 1.00 0.47 C ATOM 761 CG PHE A 825 2.845 -10.435 2.128 1.00 0.49 C ATOM 762 CD1 PHE A 825 3.162 -11.225 1.033 1.00 0.91 C ATOM 763 CD2 PHE A 825 1.624 -9.786 2.148 1.00 0.55 C ATOM 764 CE1 PHE A 825 2.278 -11.369 -0.015 1.00 1.16 C ATOM 765 CE2 PHE A 825 0.733 -9.930 1.103 1.00 0.80 C ATOM 766 CZ PHE A 825 0.964 -10.836 0.124 1.00 1.04 C ATOM 0 H PHE A 825 6.593 -10.288 3.050 1.00 0.43 H new ATOM 0 HA PHE A 825 4.445 -8.396 2.320 1.00 0.38 H new ATOM 0 HB2 PHE A 825 4.376 -11.186 3.382 1.00 0.47 H new ATOM 0 HB3 PHE A 825 3.290 -10.052 4.161 1.00 0.47 H new ATOM 0 HD1 PHE A 825 4.114 -11.734 1.001 1.00 0.91 H new ATOM 0 HD2 PHE A 825 1.365 -9.160 2.989 1.00 0.55 H new ATOM 0 HE1 PHE A 825 2.575 -11.875 -0.922 1.00 1.16 H new ATOM 0 HE2 PHE A 825 -0.154 -9.316 1.066 1.00 0.80 H new ATOM 0 HZ PHE A 825 0.169 -11.148 -0.537 1.00 1.04 H new ATOM 776 N VAL A 826 4.700 -7.244 4.474 1.00 0.35 N ATOM 777 CA VAL A 826 4.908 -6.428 5.655 1.00 0.39 C ATOM 778 C VAL A 826 3.609 -5.705 5.973 1.00 0.31 C ATOM 779 O VAL A 826 2.831 -5.417 5.073 1.00 0.29 O ATOM 780 CB VAL A 826 6.033 -5.387 5.460 1.00 0.52 C ATOM 781 CG1 VAL A 826 6.285 -4.615 6.746 1.00 1.35 C ATOM 782 CG2 VAL A 826 7.316 -6.037 4.968 1.00 0.95 C ATOM 0 H VAL A 826 4.183 -6.768 3.735 1.00 0.35 H new ATOM 0 HA VAL A 826 5.209 -7.084 6.472 1.00 0.39 H new ATOM 0 HB VAL A 826 5.700 -4.686 4.695 1.00 0.52 H new ATOM 0 HG11 VAL A 826 7.081 -3.888 6.584 1.00 1.35 H new ATOM 0 HG12 VAL A 826 5.374 -4.095 7.043 1.00 1.35 H new ATOM 0 HG13 VAL A 826 6.581 -5.307 7.534 1.00 1.35 H new ATOM 0 HG21 VAL A 826 8.085 -5.275 4.842 1.00 0.95 H new ATOM 0 HG22 VAL A 826 7.652 -6.775 5.696 1.00 0.95 H new ATOM 0 HG23 VAL A 826 7.132 -6.528 4.012 1.00 0.95 H new ATOM 792 N VAL A 827 3.340 -5.459 7.237 1.00 0.33 N ATOM 793 CA VAL A 827 2.082 -4.853 7.628 1.00 0.32 C ATOM 794 C VAL A 827 2.374 -3.591 8.419 1.00 0.35 C ATOM 795 O VAL A 827 3.431 -3.480 9.046 1.00 0.40 O ATOM 796 CB VAL A 827 1.233 -5.827 8.478 1.00 0.37 C ATOM 797 CG1 VAL A 827 1.932 -6.163 9.789 1.00 0.98 C ATOM 798 CG2 VAL A 827 -0.151 -5.256 8.738 1.00 1.22 C ATOM 0 H VAL A 827 3.972 -5.668 8.010 1.00 0.33 H new ATOM 0 HA VAL A 827 1.510 -4.611 6.732 1.00 0.32 H new ATOM 0 HB VAL A 827 1.119 -6.751 7.911 1.00 0.37 H new ATOM 0 HG11 VAL A 827 1.312 -6.849 10.366 1.00 0.98 H new ATOM 0 HG12 VAL A 827 2.894 -6.631 9.579 1.00 0.98 H new ATOM 0 HG13 VAL A 827 2.091 -5.249 10.361 1.00 0.98 H new ATOM 0 HG21 VAL A 827 -0.728 -5.960 9.338 1.00 1.22 H new ATOM 0 HG22 VAL A 827 -0.060 -4.312 9.275 1.00 1.22 H new ATOM 0 HG23 VAL A 827 -0.659 -5.086 7.789 1.00 1.22 H new ATOM 808 N LEU A 828 1.594 -2.557 8.152 1.00 0.34 N ATOM 809 CA LEU A 828 1.953 -1.233 8.617 1.00 0.38 C ATOM 810 C LEU A 828 0.817 -0.570 9.376 1.00 0.44 C ATOM 811 O LEU A 828 -0.345 -0.962 9.262 1.00 0.48 O ATOM 812 CB LEU A 828 2.423 -0.359 7.436 1.00 0.38 C ATOM 813 CG LEU A 828 1.480 -0.254 6.231 1.00 0.39 C ATOM 814 CD1 LEU A 828 0.313 0.676 6.522 1.00 1.03 C ATOM 815 CD2 LEU A 828 2.243 0.232 5.009 1.00 0.96 C ATOM 0 H LEU A 828 0.723 -2.608 7.624 1.00 0.34 H new ATOM 0 HA LEU A 828 2.780 -1.340 9.319 1.00 0.38 H new ATOM 0 HB2 LEU A 828 2.607 0.648 7.811 1.00 0.38 H new ATOM 0 HB3 LEU A 828 3.379 -0.748 7.086 1.00 0.38 H new ATOM 0 HG LEU A 828 1.078 -1.247 6.031 1.00 0.39 H new ATOM 0 HD11 LEU A 828 -0.337 0.729 5.648 1.00 1.03 H new ATOM 0 HD12 LEU A 828 -0.253 0.295 7.372 1.00 1.03 H new ATOM 0 HD13 LEU A 828 0.690 1.672 6.754 1.00 1.03 H new ATOM 0 HD21 LEU A 828 1.563 0.303 4.160 1.00 0.96 H new ATOM 0 HD22 LEU A 828 2.671 1.213 5.214 1.00 0.96 H new ATOM 0 HD23 LEU A 828 3.043 -0.471 4.776 1.00 0.96 H new ATOM 827 N GLY A 829 1.187 0.374 10.217 1.00 0.53 N ATOM 828 CA GLY A 829 0.226 1.051 11.053 1.00 0.63 C ATOM 829 C GLY A 829 0.873 2.156 11.850 1.00 0.73 C ATOM 830 O GLY A 829 0.269 3.199 12.088 1.00 1.20 O ATOM 0 H GLY A 829 2.150 0.688 10.337 1.00 0.53 H new ATOM 0 HA2 GLY A 829 -0.570 1.465 10.434 1.00 0.63 H new ATOM 0 HA3 GLY A 829 -0.238 0.334 11.731 1.00 0.63 H new ATOM 834 N SER A 830 2.126 1.939 12.227 1.00 0.74 N ATOM 835 CA SER A 830 2.876 2.918 12.999 1.00 0.85 C ATOM 836 C SER A 830 3.510 3.981 12.099 1.00 0.98 C ATOM 837 O SER A 830 4.372 4.734 12.551 1.00 1.93 O ATOM 838 CB SER A 830 3.963 2.210 13.811 1.00 0.89 C ATOM 839 OG SER A 830 3.411 1.171 14.606 1.00 1.58 O ATOM 0 H SER A 830 2.646 1.089 12.009 1.00 0.74 H new ATOM 0 HA SER A 830 2.181 3.421 13.671 1.00 0.85 H new ATOM 0 HB2 SER A 830 4.714 1.797 13.137 1.00 0.89 H new ATOM 0 HB3 SER A 830 4.471 2.931 14.451 1.00 0.89 H new ATOM 0 HG SER A 830 4.126 0.733 15.114 1.00 1.58 H new ATOM 845 N ASP A 831 3.081 4.022 10.830 1.00 0.62 N ATOM 846 CA ASP A 831 3.584 4.987 9.833 1.00 0.62 C ATOM 847 C ASP A 831 5.026 4.676 9.421 1.00 0.58 C ATOM 848 O ASP A 831 5.342 4.628 8.230 1.00 0.97 O ATOM 849 CB ASP A 831 3.468 6.426 10.361 1.00 0.86 C ATOM 850 CG ASP A 831 3.987 7.472 9.389 1.00 1.20 C ATOM 851 OD1 ASP A 831 5.215 7.521 9.155 1.00 1.79 O ATOM 852 OD2 ASP A 831 3.176 8.240 8.835 1.00 1.74 O ATOM 0 H ASP A 831 2.373 3.386 10.462 1.00 0.62 H new ATOM 0 HA ASP A 831 2.961 4.893 8.943 1.00 0.62 H new ATOM 0 HB2 ASP A 831 2.423 6.638 10.587 1.00 0.86 H new ATOM 0 HB3 ASP A 831 4.020 6.506 11.298 1.00 0.86 H new ATOM 857 N GLU A 832 5.881 4.443 10.410 1.00 0.50 N ATOM 858 CA GLU A 832 7.290 4.135 10.184 1.00 0.44 C ATOM 859 C GLU A 832 7.456 2.946 9.237 1.00 0.34 C ATOM 860 O GLU A 832 8.359 2.932 8.399 1.00 0.34 O ATOM 861 CB GLU A 832 7.972 3.834 11.518 1.00 0.56 C ATOM 862 CG GLU A 832 7.804 4.937 12.553 1.00 1.41 C ATOM 863 CD GLU A 832 8.382 4.566 13.904 1.00 2.19 C ATOM 864 OE1 GLU A 832 8.940 3.457 14.036 1.00 2.62 O ATOM 865 OE2 GLU A 832 8.287 5.387 14.843 1.00 2.93 O ATOM 0 H GLU A 832 5.617 4.462 11.395 1.00 0.50 H new ATOM 0 HA GLU A 832 7.757 5.004 9.719 1.00 0.44 H new ATOM 0 HB2 GLU A 832 7.568 2.905 11.921 1.00 0.56 H new ATOM 0 HB3 GLU A 832 9.035 3.670 11.344 1.00 0.56 H new ATOM 0 HG2 GLU A 832 8.288 5.845 12.192 1.00 1.41 H new ATOM 0 HG3 GLU A 832 6.744 5.165 12.666 1.00 1.41 H new ATOM 872 N ASP A 833 6.562 1.967 9.360 1.00 0.32 N ATOM 873 CA ASP A 833 6.586 0.777 8.509 1.00 0.29 C ATOM 874 C ASP A 833 6.500 1.183 7.039 1.00 0.24 C ATOM 875 O ASP A 833 7.248 0.691 6.190 1.00 0.23 O ATOM 876 CB ASP A 833 5.406 -0.152 8.833 1.00 0.38 C ATOM 877 CG ASP A 833 4.889 -0.013 10.256 1.00 1.21 C ATOM 878 OD1 ASP A 833 5.477 -0.614 11.178 1.00 2.14 O ATOM 879 OD2 ASP A 833 3.895 0.715 10.459 1.00 1.50 O ATOM 0 H ASP A 833 5.807 1.974 10.045 1.00 0.32 H new ATOM 0 HA ASP A 833 7.521 0.249 8.698 1.00 0.29 H new ATOM 0 HB2 ASP A 833 4.592 0.055 8.139 1.00 0.38 H new ATOM 0 HB3 ASP A 833 5.712 -1.185 8.667 1.00 0.38 H new ATOM 884 N TRP A 834 5.605 2.121 6.757 1.00 0.22 N ATOM 885 CA TRP A 834 5.428 2.631 5.407 1.00 0.20 C ATOM 886 C TRP A 834 6.679 3.368 4.936 1.00 0.19 C ATOM 887 O TRP A 834 7.099 3.213 3.791 1.00 0.18 O ATOM 888 CB TRP A 834 4.207 3.553 5.337 1.00 0.23 C ATOM 889 CG TRP A 834 4.055 4.239 4.019 1.00 0.22 C ATOM 890 CD1 TRP A 834 3.885 5.572 3.809 1.00 0.26 C ATOM 891 CD2 TRP A 834 4.065 3.626 2.725 1.00 0.19 C ATOM 892 NE1 TRP A 834 3.796 5.828 2.466 1.00 0.26 N ATOM 893 CE2 TRP A 834 3.906 4.651 1.781 1.00 0.22 C ATOM 894 CE3 TRP A 834 4.201 2.311 2.277 1.00 0.18 C ATOM 895 CZ2 TRP A 834 3.881 4.403 0.412 1.00 0.22 C ATOM 896 CZ3 TRP A 834 4.176 2.069 0.919 1.00 0.18 C ATOM 897 CH2 TRP A 834 4.020 3.109 0.005 1.00 0.19 C ATOM 0 H TRP A 834 4.988 2.545 7.450 1.00 0.22 H new ATOM 0 HA TRP A 834 5.261 1.783 4.743 1.00 0.20 H new ATOM 0 HB2 TRP A 834 3.309 2.970 5.540 1.00 0.23 H new ATOM 0 HB3 TRP A 834 4.283 4.305 6.123 1.00 0.23 H new ATOM 0 HD1 TRP A 834 3.828 6.319 4.587 1.00 0.26 H new ATOM 0 HE1 TRP A 834 3.668 6.748 2.046 1.00 0.26 H new ATOM 0 HE3 TRP A 834 4.323 1.500 2.979 1.00 0.18 H new ATOM 0 HZ2 TRP A 834 3.756 5.205 -0.301 1.00 0.22 H new ATOM 0 HZ3 TRP A 834 4.279 1.056 0.558 1.00 0.18 H new ATOM 0 HH2 TRP A 834 4.009 2.885 -1.051 1.00 0.19 H new ATOM 908 N ASN A 835 7.295 4.129 5.831 1.00 0.22 N ATOM 909 CA ASN A 835 8.528 4.844 5.506 1.00 0.25 C ATOM 910 C ASN A 835 9.607 3.857 5.070 1.00 0.21 C ATOM 911 O ASN A 835 10.270 4.058 4.048 1.00 0.21 O ATOM 912 CB ASN A 835 9.012 5.666 6.701 1.00 0.34 C ATOM 913 CG ASN A 835 10.277 6.448 6.393 1.00 1.15 C ATOM 914 OD1 ASN A 835 10.318 7.244 5.452 1.00 1.66 O ATOM 915 ND2 ASN A 835 11.309 6.245 7.197 1.00 2.00 N ATOM 0 H ASN A 835 6.964 4.269 6.786 1.00 0.22 H new ATOM 0 HA ASN A 835 8.322 5.529 4.684 1.00 0.25 H new ATOM 0 HB2 ASN A 835 8.226 6.357 7.005 1.00 0.34 H new ATOM 0 HB3 ASN A 835 9.196 5.001 7.545 1.00 0.34 H new ATOM 0 HD21 ASN A 835 12.179 6.756 7.049 1.00 2.00 H new ATOM 0 HD22 ASN A 835 11.234 5.577 7.964 1.00 2.00 H new ATOM 922 N VAL A 836 9.676 2.733 5.779 1.00 0.22 N ATOM 923 CA VAL A 836 10.576 1.645 5.415 1.00 0.25 C ATOM 924 C VAL A 836 10.267 1.147 4.006 1.00 0.19 C ATOM 925 O VAL A 836 11.171 0.974 3.186 1.00 0.19 O ATOM 926 CB VAL A 836 10.469 0.466 6.408 1.00 0.39 C ATOM 927 CG1 VAL A 836 11.381 -0.682 5.994 1.00 1.36 C ATOM 928 CG2 VAL A 836 10.793 0.924 7.822 1.00 1.22 C ATOM 0 H VAL A 836 9.116 2.553 6.612 1.00 0.22 H new ATOM 0 HA VAL A 836 11.592 2.037 5.450 1.00 0.25 H new ATOM 0 HB VAL A 836 9.441 0.104 6.390 1.00 0.39 H new ATOM 0 HG11 VAL A 836 11.286 -1.498 6.710 1.00 1.36 H new ATOM 0 HG12 VAL A 836 11.096 -1.034 5.003 1.00 1.36 H new ATOM 0 HG13 VAL A 836 12.414 -0.336 5.973 1.00 1.36 H new ATOM 0 HG21 VAL A 836 10.712 0.079 8.506 1.00 1.22 H new ATOM 0 HG22 VAL A 836 11.808 1.319 7.853 1.00 1.22 H new ATOM 0 HG23 VAL A 836 10.091 1.702 8.122 1.00 1.22 H new ATOM 938 N ALA A 837 8.981 0.953 3.721 1.00 0.16 N ATOM 939 CA ALA A 837 8.553 0.503 2.401 1.00 0.15 C ATOM 940 C ALA A 837 8.947 1.500 1.317 1.00 0.15 C ATOM 941 O ALA A 837 9.510 1.113 0.297 1.00 0.19 O ATOM 942 CB ALA A 837 7.054 0.260 2.365 1.00 0.17 C ATOM 0 H ALA A 837 8.221 1.100 4.385 1.00 0.16 H new ATOM 0 HA ALA A 837 9.064 -0.439 2.201 1.00 0.15 H new ATOM 0 HB1 ALA A 837 6.763 -0.074 1.369 1.00 0.17 H new ATOM 0 HB2 ALA A 837 6.792 -0.505 3.096 1.00 0.17 H new ATOM 0 HB3 ALA A 837 6.530 1.185 2.604 1.00 0.17 H new ATOM 948 N LYS A 838 8.645 2.778 1.538 1.00 0.14 N ATOM 949 CA LYS A 838 8.960 3.820 0.560 1.00 0.19 C ATOM 950 C LYS A 838 10.445 3.806 0.203 1.00 0.20 C ATOM 951 O LYS A 838 10.811 3.777 -0.979 1.00 0.24 O ATOM 952 CB LYS A 838 8.587 5.205 1.095 1.00 0.23 C ATOM 953 CG LYS A 838 7.133 5.351 1.508 1.00 0.23 C ATOM 954 CD LYS A 838 6.796 6.803 1.829 1.00 0.40 C ATOM 955 CE LYS A 838 7.448 7.265 3.126 1.00 0.49 C ATOM 956 NZ LYS A 838 7.216 8.712 3.391 1.00 1.22 N ATOM 0 H LYS A 838 8.184 3.117 2.382 1.00 0.14 H new ATOM 0 HA LYS A 838 8.374 3.611 -0.335 1.00 0.19 H new ATOM 0 HB2 LYS A 838 9.220 5.431 1.953 1.00 0.23 H new ATOM 0 HB3 LYS A 838 8.810 5.948 0.330 1.00 0.23 H new ATOM 0 HG2 LYS A 838 6.487 4.993 0.707 1.00 0.23 H new ATOM 0 HG3 LYS A 838 6.935 4.727 2.380 1.00 0.23 H new ATOM 0 HD2 LYS A 838 7.126 7.442 1.010 1.00 0.40 H new ATOM 0 HD3 LYS A 838 5.715 6.916 1.906 1.00 0.40 H new ATOM 0 HE2 LYS A 838 7.055 6.678 3.957 1.00 0.49 H new ATOM 0 HE3 LYS A 838 8.520 7.074 3.079 1.00 0.49 H new ATOM 0 HZ1 LYS A 838 7.678 8.980 4.283 1.00 1.22 H new ATOM 0 HZ2 LYS A 838 7.613 9.276 2.612 1.00 1.22 H new ATOM 0 HZ3 LYS A 838 6.194 8.892 3.462 1.00 1.22 H new ATOM 970 N GLU A 839 11.292 3.791 1.228 1.00 0.21 N ATOM 971 CA GLU A 839 12.736 3.749 1.026 1.00 0.26 C ATOM 972 C GLU A 839 13.143 2.461 0.325 1.00 0.27 C ATOM 973 O GLU A 839 13.965 2.480 -0.584 1.00 0.31 O ATOM 974 CB GLU A 839 13.472 3.877 2.359 1.00 0.32 C ATOM 975 CG GLU A 839 13.306 5.243 3.008 1.00 0.47 C ATOM 976 CD GLU A 839 14.133 5.410 4.267 1.00 1.34 C ATOM 977 OE1 GLU A 839 14.724 4.416 4.740 1.00 2.22 O ATOM 978 OE2 GLU A 839 14.197 6.541 4.793 1.00 1.85 O ATOM 0 H GLU A 839 11.003 3.807 2.206 1.00 0.21 H new ATOM 0 HA GLU A 839 13.013 4.592 0.394 1.00 0.26 H new ATOM 0 HB2 GLU A 839 13.107 3.111 3.043 1.00 0.32 H new ATOM 0 HB3 GLU A 839 14.533 3.684 2.201 1.00 0.32 H new ATOM 0 HG2 GLU A 839 13.587 6.015 2.292 1.00 0.47 H new ATOM 0 HG3 GLU A 839 12.254 5.398 3.249 1.00 0.47 H new ATOM 985 N MET A 840 12.511 1.362 0.711 1.00 0.27 N ATOM 986 CA MET A 840 12.756 0.067 0.087 1.00 0.31 C ATOM 987 C MET A 840 12.527 0.133 -1.421 1.00 0.34 C ATOM 988 O MET A 840 13.418 -0.179 -2.204 1.00 0.40 O ATOM 989 CB MET A 840 11.834 -0.985 0.707 1.00 0.32 C ATOM 990 CG MET A 840 11.794 -2.302 -0.050 1.00 0.36 C ATOM 991 SD MET A 840 10.487 -3.388 0.546 1.00 0.76 S ATOM 992 CE MET A 840 9.031 -2.385 0.240 1.00 0.35 C ATOM 0 H MET A 840 11.819 1.341 1.460 1.00 0.27 H new ATOM 0 HA MET A 840 13.796 -0.208 0.262 1.00 0.31 H new ATOM 0 HB2 MET A 840 12.157 -1.177 1.730 1.00 0.32 H new ATOM 0 HB3 MET A 840 10.824 -0.579 0.762 1.00 0.32 H new ATOM 0 HG2 MET A 840 11.645 -2.105 -1.112 1.00 0.36 H new ATOM 0 HG3 MET A 840 12.756 -2.805 0.048 1.00 0.36 H new ATOM 0 HE1 MET A 840 8.634 -2.021 1.188 1.00 0.35 H new ATOM 0 HE2 MET A 840 9.299 -1.537 -0.390 1.00 0.35 H new ATOM 0 HE3 MET A 840 8.274 -2.986 -0.263 1.00 0.35 H new ATOM 1002 N LEU A 841 11.341 0.571 -1.815 1.00 0.30 N ATOM 1003 CA LEU A 841 10.979 0.678 -3.221 1.00 0.35 C ATOM 1004 C LEU A 841 11.988 1.542 -3.976 1.00 0.39 C ATOM 1005 O LEU A 841 12.575 1.109 -4.972 1.00 0.50 O ATOM 1006 CB LEU A 841 9.580 1.299 -3.354 1.00 0.33 C ATOM 1007 CG LEU A 841 8.499 0.709 -2.439 1.00 0.35 C ATOM 1008 CD1 LEU A 841 7.271 1.602 -2.423 1.00 0.62 C ATOM 1009 CD2 LEU A 841 8.116 -0.695 -2.877 1.00 0.62 C ATOM 0 H LEU A 841 10.604 0.861 -1.172 1.00 0.30 H new ATOM 0 HA LEU A 841 10.981 -0.323 -3.651 1.00 0.35 H new ATOM 0 HB2 LEU A 841 9.657 2.367 -3.153 1.00 0.33 H new ATOM 0 HB3 LEU A 841 9.252 1.192 -4.388 1.00 0.33 H new ATOM 0 HG LEU A 841 8.910 0.653 -1.431 1.00 0.35 H new ATOM 0 HD11 LEU A 841 6.514 1.168 -1.769 1.00 0.62 H new ATOM 0 HD12 LEU A 841 7.545 2.591 -2.055 1.00 0.62 H new ATOM 0 HD13 LEU A 841 6.871 1.689 -3.433 1.00 0.62 H new ATOM 0 HD21 LEU A 841 7.348 -1.087 -2.210 1.00 0.62 H new ATOM 0 HD22 LEU A 841 7.731 -0.666 -3.896 1.00 0.62 H new ATOM 0 HD23 LEU A 841 8.994 -1.340 -2.839 1.00 0.62 H new ATOM 1021 N ALA A 842 12.177 2.766 -3.489 1.00 0.36 N ATOM 1022 CA ALA A 842 13.048 3.737 -4.144 1.00 0.44 C ATOM 1023 C ALA A 842 14.507 3.294 -4.171 1.00 0.52 C ATOM 1024 O ALA A 842 15.158 3.357 -5.213 1.00 0.61 O ATOM 1025 CB ALA A 842 12.922 5.089 -3.458 1.00 0.47 C ATOM 0 H ALA A 842 11.735 3.110 -2.637 1.00 0.36 H new ATOM 0 HA ALA A 842 12.722 3.816 -5.181 1.00 0.44 H new ATOM 0 HB1 ALA A 842 13.574 5.809 -3.951 1.00 0.47 H new ATOM 0 HB2 ALA A 842 11.890 5.433 -3.519 1.00 0.47 H new ATOM 0 HB3 ALA A 842 13.212 4.994 -2.411 1.00 0.47 H new ATOM 1031 N GLU A 843 15.044 2.927 -3.015 1.00 0.53 N ATOM 1032 CA GLU A 843 16.456 2.592 -2.909 1.00 0.66 C ATOM 1033 C GLU A 843 16.779 1.302 -3.656 1.00 0.71 C ATOM 1034 O GLU A 843 17.788 1.221 -4.355 1.00 0.81 O ATOM 1035 CB GLU A 843 16.875 2.470 -1.443 1.00 0.71 C ATOM 1036 CG GLU A 843 18.380 2.382 -1.246 1.00 1.45 C ATOM 1037 CD GLU A 843 18.776 2.303 0.212 1.00 2.11 C ATOM 1038 OE1 GLU A 843 18.461 1.287 0.861 1.00 2.92 O ATOM 1039 OE2 GLU A 843 19.400 3.256 0.718 1.00 2.43 O ATOM 0 H GLU A 843 14.524 2.854 -2.140 1.00 0.53 H new ATOM 0 HA GLU A 843 17.021 3.402 -3.370 1.00 0.66 H new ATOM 0 HB2 GLU A 843 16.494 3.330 -0.892 1.00 0.71 H new ATOM 0 HB3 GLU A 843 16.408 1.584 -1.013 1.00 0.71 H new ATOM 0 HG2 GLU A 843 18.760 1.504 -1.769 1.00 1.45 H new ATOM 0 HG3 GLU A 843 18.853 3.253 -1.700 1.00 1.45 H new ATOM 1046 N ASN A 844 15.941 0.284 -3.483 1.00 0.67 N ATOM 1047 CA ASN A 844 16.186 -1.005 -4.122 1.00 0.80 C ATOM 1048 C ASN A 844 16.026 -0.894 -5.629 1.00 0.79 C ATOM 1049 O ASN A 844 16.975 -1.169 -6.363 1.00 1.11 O ATOM 1050 CB ASN A 844 15.234 -2.088 -3.597 1.00 0.85 C ATOM 1051 CG ASN A 844 15.419 -2.407 -2.121 1.00 0.97 C ATOM 1052 OD1 ASN A 844 16.370 -1.757 -1.472 1.00 1.53 O flip ATOM 1053 ND2 ASN A 844 14.705 -3.242 -1.569 1.00 1.15 N flip ATOM 0 H ASN A 844 15.096 0.325 -2.913 1.00 0.67 H new ATOM 0 HA ASN A 844 17.209 -1.292 -3.879 1.00 0.80 H new ATOM 0 HB2 ASN A 844 14.206 -1.766 -3.763 1.00 0.85 H new ATOM 0 HB3 ASN A 844 15.380 -2.999 -4.177 1.00 0.85 H new ATOM 0 HD21 ASN A 844 13.981 -3.725 -2.100 1.00 1.15 H new ATOM 0 HD22 ASN A 844 14.837 -3.452 -0.580 1.00 1.15 H new ATOM 1060 N ASN A 845 14.827 -0.453 -6.053 1.00 0.62 N ATOM 1061 CA ASN A 845 14.441 -0.281 -7.472 1.00 0.71 C ATOM 1062 C ASN A 845 12.999 -0.724 -7.634 1.00 0.61 C ATOM 1063 O ASN A 845 12.332 -0.393 -8.619 1.00 0.71 O ATOM 1064 CB ASN A 845 15.310 -1.091 -8.460 1.00 0.92 C ATOM 1065 CG ASN A 845 14.934 -2.568 -8.530 1.00 1.38 C ATOM 1066 OD1 ASN A 845 13.960 -2.950 -9.180 1.00 1.90 O ATOM 1067 ND2 ASN A 845 15.692 -3.408 -7.852 1.00 1.48 N ATOM 0 H ASN A 845 14.080 -0.200 -5.406 1.00 0.62 H new ATOM 0 HA ASN A 845 14.585 0.773 -7.712 1.00 0.71 H new ATOM 0 HB2 ASN A 845 15.220 -0.654 -9.454 1.00 0.92 H new ATOM 0 HB3 ASN A 845 16.356 -1.004 -8.167 1.00 0.92 H new ATOM 0 HD21 ASN A 845 15.478 -4.405 -7.856 1.00 1.48 H new ATOM 0 HD22 ASN A 845 16.492 -3.060 -7.323 1.00 1.48 H new ATOM 1074 N GLU A 846 12.597 -1.621 -6.742 1.00 0.55 N ATOM 1075 CA GLU A 846 11.323 -2.304 -6.845 1.00 0.63 C ATOM 1076 C GLU A 846 10.189 -1.409 -6.387 1.00 0.73 C ATOM 1077 O GLU A 846 9.848 -1.375 -5.213 1.00 1.49 O ATOM 1078 CB GLU A 846 11.369 -3.591 -6.025 1.00 0.77 C ATOM 1079 CG GLU A 846 12.564 -4.468 -6.364 1.00 1.40 C ATOM 1080 CD GLU A 846 12.617 -5.741 -5.550 1.00 2.19 C ATOM 1081 OE1 GLU A 846 11.716 -5.955 -4.720 1.00 2.97 O ATOM 1082 OE2 GLU A 846 13.575 -6.528 -5.736 1.00 2.54 O ATOM 0 H GLU A 846 13.149 -1.892 -5.928 1.00 0.55 H new ATOM 0 HA GLU A 846 11.138 -2.555 -7.889 1.00 0.63 H new ATOM 0 HB2 GLU A 846 11.399 -3.339 -4.965 1.00 0.77 H new ATOM 0 HB3 GLU A 846 10.452 -4.155 -6.193 1.00 0.77 H new ATOM 0 HG2 GLU A 846 12.531 -4.723 -7.423 1.00 1.40 H new ATOM 0 HG3 GLU A 846 13.481 -3.901 -6.201 1.00 1.40 H new ATOM 1089 N LYS A 847 9.654 -0.641 -7.320 1.00 0.42 N ATOM 1090 CA LYS A 847 8.591 0.303 -7.022 1.00 0.37 C ATOM 1091 C LYS A 847 7.237 -0.407 -6.984 1.00 0.35 C ATOM 1092 O LYS A 847 6.214 0.200 -6.659 1.00 0.44 O ATOM 1093 CB LYS A 847 8.590 1.421 -8.067 1.00 0.44 C ATOM 1094 CG LYS A 847 8.119 2.760 -7.527 1.00 0.63 C ATOM 1095 CD LYS A 847 8.265 3.870 -8.562 1.00 1.29 C ATOM 1096 CE LYS A 847 9.710 4.045 -9.012 1.00 1.80 C ATOM 1097 NZ LYS A 847 10.620 4.368 -7.880 1.00 2.40 N ATOM 0 H LYS A 847 9.941 -0.653 -8.299 1.00 0.42 H new ATOM 0 HA LYS A 847 8.767 0.740 -6.039 1.00 0.37 H new ATOM 0 HB2 LYS A 847 9.598 1.534 -8.466 1.00 0.44 H new ATOM 0 HB3 LYS A 847 7.949 1.129 -8.899 1.00 0.44 H new ATOM 0 HG2 LYS A 847 7.075 2.682 -7.222 1.00 0.63 H new ATOM 0 HG3 LYS A 847 8.693 3.015 -6.636 1.00 0.63 H new ATOM 0 HD2 LYS A 847 7.641 3.644 -9.427 1.00 1.29 H new ATOM 0 HD3 LYS A 847 7.900 4.807 -8.142 1.00 1.29 H new ATOM 0 HE2 LYS A 847 10.050 3.131 -9.499 1.00 1.80 H new ATOM 0 HE3 LYS A 847 9.763 4.840 -9.756 1.00 1.80 H new ATOM 0 HZ1 LYS A 847 11.557 4.627 -8.251 1.00 2.40 H new ATOM 0 HZ2 LYS A 847 10.230 5.165 -7.337 1.00 2.40 H new ATOM 0 HZ3 LYS A 847 10.710 3.538 -7.260 1.00 2.40 H new ATOM 1111 N PHE A 848 7.239 -1.691 -7.339 1.00 0.32 N ATOM 1112 CA PHE A 848 6.017 -2.492 -7.350 1.00 0.30 C ATOM 1113 C PHE A 848 5.497 -2.687 -5.937 1.00 0.24 C ATOM 1114 O PHE A 848 6.206 -3.220 -5.074 1.00 0.21 O ATOM 1115 CB PHE A 848 6.269 -3.865 -7.969 1.00 0.31 C ATOM 1116 CG PHE A 848 5.081 -4.412 -8.712 1.00 0.35 C ATOM 1117 CD1 PHE A 848 4.759 -3.914 -9.963 1.00 0.46 C ATOM 1118 CD2 PHE A 848 4.299 -5.429 -8.176 1.00 0.35 C ATOM 1119 CE1 PHE A 848 3.682 -4.411 -10.668 1.00 0.54 C ATOM 1120 CE2 PHE A 848 3.221 -5.932 -8.881 1.00 0.42 C ATOM 1121 CZ PHE A 848 2.912 -5.421 -10.127 1.00 0.52 C ATOM 0 H PHE A 848 8.076 -2.200 -7.624 1.00 0.32 H new ATOM 0 HA PHE A 848 5.279 -1.955 -7.947 1.00 0.30 H new ATOM 0 HB2 PHE A 848 7.116 -3.798 -8.652 1.00 0.31 H new ATOM 0 HB3 PHE A 848 6.549 -4.565 -7.182 1.00 0.31 H new ATOM 0 HD1 PHE A 848 5.359 -3.126 -10.393 1.00 0.46 H new ATOM 0 HD2 PHE A 848 4.535 -5.829 -7.201 1.00 0.35 H new ATOM 0 HE1 PHE A 848 3.442 -4.010 -11.642 1.00 0.54 H new ATOM 0 HE2 PHE A 848 2.621 -6.724 -8.458 1.00 0.42 H new ATOM 0 HZ PHE A 848 2.069 -5.811 -10.677 1.00 0.52 H new ATOM 1131 N LEU A 849 4.237 -2.342 -5.726 1.00 0.22 N ATOM 1132 CA LEU A 849 3.622 -2.498 -4.428 1.00 0.18 C ATOM 1133 C LEU A 849 2.310 -3.265 -4.547 1.00 0.17 C ATOM 1134 O LEU A 849 1.552 -3.110 -5.506 1.00 0.19 O ATOM 1135 CB LEU A 849 3.376 -1.129 -3.788 1.00 0.20 C ATOM 1136 CG LEU A 849 2.958 -1.161 -2.319 1.00 0.24 C ATOM 1137 CD1 LEU A 849 4.057 -1.764 -1.459 1.00 0.56 C ATOM 1138 CD2 LEU A 849 2.622 0.240 -1.847 1.00 0.55 C ATOM 0 H LEU A 849 3.623 -1.952 -6.441 1.00 0.22 H new ATOM 0 HA LEU A 849 4.301 -3.066 -3.792 1.00 0.18 H new ATOM 0 HB2 LEU A 849 4.286 -0.536 -3.877 1.00 0.20 H new ATOM 0 HB3 LEU A 849 2.603 -0.614 -4.358 1.00 0.20 H new ATOM 0 HG LEU A 849 2.072 -1.788 -2.222 1.00 0.24 H new ATOM 0 HD11 LEU A 849 3.738 -1.777 -0.417 1.00 0.56 H new ATOM 0 HD12 LEU A 849 4.260 -2.783 -1.789 1.00 0.56 H new ATOM 0 HD13 LEU A 849 4.963 -1.165 -1.554 1.00 0.56 H new ATOM 0 HD21 LEU A 849 2.325 0.209 -0.799 1.00 0.55 H new ATOM 0 HD22 LEU A 849 3.497 0.881 -1.958 1.00 0.55 H new ATOM 0 HD23 LEU A 849 1.802 0.639 -2.445 1.00 0.55 H new ATOM 1150 N ASN A 850 2.076 -4.116 -3.578 1.00 0.16 N ATOM 1151 CA ASN A 850 0.879 -4.931 -3.515 1.00 0.17 C ATOM 1152 C ASN A 850 0.267 -4.762 -2.139 1.00 0.17 C ATOM 1153 O ASN A 850 0.977 -4.441 -1.194 1.00 0.16 O ATOM 1154 CB ASN A 850 1.202 -6.403 -3.773 1.00 0.19 C ATOM 1155 CG ASN A 850 1.744 -6.661 -5.166 1.00 0.34 C ATOM 1156 OD1 ASN A 850 1.025 -6.548 -6.160 1.00 0.96 O ATOM 1157 ND2 ASN A 850 3.021 -7.002 -5.241 1.00 0.45 N ATOM 0 H ASN A 850 2.717 -4.267 -2.799 1.00 0.16 H new ATOM 0 HA ASN A 850 0.178 -4.611 -4.286 1.00 0.17 H new ATOM 0 HB2 ASN A 850 1.932 -6.742 -3.038 1.00 0.19 H new ATOM 0 HB3 ASN A 850 0.300 -6.997 -3.625 1.00 0.19 H new ATOM 0 HD21 ASN A 850 3.448 -7.183 -6.149 1.00 0.45 H new ATOM 0 HD22 ASN A 850 3.578 -7.083 -4.390 1.00 0.45 H new ATOM 1164 N ILE A 851 -1.047 -4.819 -2.042 1.00 0.18 N ATOM 1165 CA ILE A 851 -1.708 -4.527 -0.779 1.00 0.21 C ATOM 1166 C ILE A 851 -2.612 -5.673 -0.393 1.00 0.24 C ATOM 1167 O ILE A 851 -3.425 -6.143 -1.190 1.00 0.26 O ATOM 1168 CB ILE A 851 -2.585 -3.252 -0.826 1.00 0.25 C ATOM 1169 CG1 ILE A 851 -2.257 -2.361 -2.025 1.00 0.24 C ATOM 1170 CG2 ILE A 851 -2.446 -2.460 0.460 1.00 0.35 C ATOM 1171 CD1 ILE A 851 -0.902 -1.676 -1.958 1.00 0.28 C ATOM 0 H ILE A 851 -1.674 -5.061 -2.810 1.00 0.18 H new ATOM 0 HA ILE A 851 -0.907 -4.374 -0.055 1.00 0.21 H new ATOM 0 HB ILE A 851 -3.617 -3.585 -0.938 1.00 0.25 H new ATOM 0 HG12 ILE A 851 -2.298 -2.965 -2.931 1.00 0.24 H new ATOM 0 HG13 ILE A 851 -3.030 -1.598 -2.115 1.00 0.24 H new ATOM 0 HG21 ILE A 851 -3.070 -1.568 0.407 1.00 0.35 H new ATOM 0 HG22 ILE A 851 -2.763 -3.075 1.302 1.00 0.35 H new ATOM 0 HG23 ILE A 851 -1.405 -2.167 0.596 1.00 0.35 H new ATOM 0 HD11 ILE A 851 -0.758 -1.067 -2.850 1.00 0.28 H new ATOM 0 HD12 ILE A 851 -0.859 -1.040 -1.074 1.00 0.28 H new ATOM 0 HD13 ILE A 851 -0.116 -2.429 -1.902 1.00 0.28 H new ATOM 1183 N ARG A 852 -2.391 -6.172 0.801 1.00 0.30 N ATOM 1184 CA ARG A 852 -3.121 -7.291 1.308 1.00 0.37 C ATOM 1185 C ARG A 852 -4.353 -6.844 2.053 1.00 0.39 C ATOM 1186 O ARG A 852 -4.246 -6.122 3.051 1.00 0.43 O ATOM 1187 CB ARG A 852 -2.254 -8.063 2.275 1.00 0.46 C ATOM 1188 CG ARG A 852 -2.794 -9.437 2.610 1.00 0.60 C ATOM 1189 CD ARG A 852 -2.858 -10.309 1.374 1.00 0.70 C ATOM 1190 NE ARG A 852 -2.549 -11.704 1.670 1.00 1.27 N ATOM 1191 CZ ARG A 852 -2.407 -12.648 0.739 1.00 1.63 C ATOM 1192 NH1 ARG A 852 -2.619 -12.356 -0.538 1.00 1.72 N ATOM 1193 NH2 ARG A 852 -2.072 -13.884 1.087 1.00 2.38 N ATOM 0 H ARG A 852 -1.692 -5.804 1.446 1.00 0.30 H new ATOM 0 HA ARG A 852 -3.412 -7.910 0.459 1.00 0.37 H new ATOM 0 HB2 ARG A 852 -1.256 -8.168 1.851 1.00 0.46 H new ATOM 0 HB3 ARG A 852 -2.150 -7.488 3.195 1.00 0.46 H new ATOM 0 HG2 ARG A 852 -2.159 -9.909 3.360 1.00 0.60 H new ATOM 0 HG3 ARG A 852 -3.788 -9.345 3.047 1.00 0.60 H new ATOM 0 HD2 ARG A 852 -3.854 -10.244 0.936 1.00 0.70 H new ATOM 0 HD3 ARG A 852 -2.157 -9.933 0.629 1.00 0.70 H new ATOM 0 HE ARG A 852 -2.435 -11.973 2.647 1.00 1.27 H new ATOM 0 HH11 ARG A 852 -2.890 -11.410 -0.807 1.00 1.72 H new ATOM 0 HH12 ARG A 852 -2.511 -13.077 -1.251 1.00 1.72 H new ATOM 0 HH21 ARG A 852 -1.922 -14.114 2.069 1.00 2.38 H new ATOM 0 HH22 ARG A 852 -1.964 -14.604 0.372 1.00 2.38 H new ATOM 1207 N LEU A 853 -5.458 -7.482 1.740 1.00 0.46 N ATOM 1208 CA LEU A 853 -6.640 -7.362 2.555 1.00 0.54 C ATOM 1209 C LEU A 853 -6.944 -8.734 3.137 1.00 0.63 C ATOM 1210 O LEU A 853 -6.628 -9.751 2.514 1.00 1.15 O ATOM 1211 CB LEU A 853 -7.822 -6.811 1.756 1.00 0.71 C ATOM 1212 CG LEU A 853 -7.601 -5.437 1.101 1.00 0.59 C ATOM 1213 CD1 LEU A 853 -6.739 -4.542 1.977 1.00 1.12 C ATOM 1214 CD2 LEU A 853 -6.991 -5.586 -0.286 1.00 1.56 C ATOM 0 H LEU A 853 -5.561 -8.089 0.926 1.00 0.46 H new ATOM 0 HA LEU A 853 -6.466 -6.648 3.360 1.00 0.54 H new ATOM 0 HB2 LEU A 853 -8.076 -7.529 0.976 1.00 0.71 H new ATOM 0 HB3 LEU A 853 -8.685 -6.743 2.419 1.00 0.71 H new ATOM 0 HG LEU A 853 -8.576 -4.961 0.993 1.00 0.59 H new ATOM 0 HD11 LEU A 853 -6.601 -3.578 1.487 1.00 1.12 H new ATOM 0 HD12 LEU A 853 -7.229 -4.393 2.939 1.00 1.12 H new ATOM 0 HD13 LEU A 853 -5.768 -5.012 2.134 1.00 1.12 H new ATOM 0 HD21 LEU A 853 -6.845 -4.600 -0.727 1.00 1.56 H new ATOM 0 HD22 LEU A 853 -6.030 -6.095 -0.208 1.00 1.56 H new ATOM 0 HD23 LEU A 853 -7.661 -6.170 -0.917 1.00 1.56 H new ATOM 1226 N TYR A 854 -7.288 -8.761 4.411 1.00 0.99 N ATOM 1227 CA TYR A 854 -7.322 -10.009 5.158 1.00 1.08 C ATOM 1228 C TYR A 854 -8.327 -9.915 6.299 1.00 1.25 C ATOM 1229 O TYR A 854 -8.907 -8.828 6.485 1.00 1.67 O ATOM 1230 CB TYR A 854 -5.914 -10.300 5.699 1.00 0.91 C ATOM 1231 CG TYR A 854 -5.288 -9.103 6.384 1.00 0.77 C ATOM 1232 CD1 TYR A 854 -5.608 -8.766 7.694 1.00 0.88 C ATOM 1233 CD2 TYR A 854 -4.389 -8.297 5.702 1.00 0.90 C ATOM 1234 CE1 TYR A 854 -5.047 -7.658 8.302 1.00 0.93 C ATOM 1235 CE2 TYR A 854 -3.829 -7.189 6.297 1.00 0.86 C ATOM 1236 CZ TYR A 854 -4.160 -6.870 7.598 1.00 0.79 C ATOM 1237 OH TYR A 854 -3.610 -5.758 8.193 1.00 0.92 O ATOM 1238 OXT TYR A 854 -8.545 -10.928 6.994 1.00 1.77 O ATOM 0 H TYR A 854 -7.548 -7.936 4.951 1.00 0.99 H new ATOM 0 HA TYR A 854 -7.634 -10.822 4.503 1.00 1.08 H new ATOM 0 HB2 TYR A 854 -5.965 -11.130 6.404 1.00 0.91 H new ATOM 0 HB3 TYR A 854 -5.273 -10.619 4.877 1.00 0.91 H new ATOM 0 HD1 TYR A 854 -6.306 -9.379 8.245 1.00 0.88 H new ATOM 0 HD2 TYR A 854 -4.123 -8.543 4.685 1.00 0.90 H new ATOM 0 HE1 TYR A 854 -5.302 -7.411 9.322 1.00 0.93 H new ATOM 0 HE2 TYR A 854 -3.133 -6.572 5.748 1.00 0.86 H new ATOM 0 HH TYR A 854 -3.006 -5.314 7.562 1.00 0.92 H new TER 1248 TYR A 854