USER MOD reduce.3.24.130724 H: found=0, std=0, add=493, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 407 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 830 ASN : amide:sc= -0.722! C(o=-0.6!,f=-13!) USER MOD Set 1.2: A 831 HIS : no HE2:sc= 0.119 K(o=-0.6,f=-15!) USER MOD Set 2.1: A 828 TYR OH : rot -31:sc= 1.62 USER MOD Set 2.2: A 860 ASN : amide:sc= -0.196 K(o=-0.98,f=-11!) USER MOD Set 2.3: A 863 HIS : no HE2:sc= -2.4! C(o=-0.98!,f=-17!) USER MOD Single : A 814 GLN : amide:sc= 0 X(o=0,f=-0.23) USER MOD Single : A 815 THR OG1 : rot 180:sc= 0.106 USER MOD Single : A 818 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 822 SER OG : rot 81:sc= 0.81 USER MOD Single : A 827 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 833 MET CE :methyl -172:sc= -0.0903 (180deg=-0.251) USER MOD Single : A 835 ASN : amide:sc= -2.15! C(o=-2.1!,f=-2.2!) USER MOD Single : A 839 ASN : amide:sc= -5! C(o=-5!,f=-19!) USER MOD Single : A 841 GLN : amide:sc= -0.0168 K(o=-0.017,f=-1.5!) USER MOD Single : A 843 MET CE :methyl -179:sc= -5.22! (180deg=-5.41!) USER MOD Single : A 845 SER OG : rot 82:sc= 0.806 USER MOD Single : A 846 ASN : amide:sc= -0.321 X(o=-0.32,f=-0.22) USER MOD Single : A 848 MET CE :methyl 144:sc= -0.643 (180deg=-6.1!) USER MOD Single : A 851 GLN : amide:sc= -0.883 K(o=-0.88,f=0) USER MOD Single : A 861 SER OG : rot 180:sc= 0.146 USER MOD Single : A 865 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 869 GLN : amide:sc= -1.08! C(o=-1.1!,f=-11!) USER MOD Single : A 872 GLN : amide:sc=-0.00232 X(o=-0.0023,f=-0.17) USER MOD Single : A 876 LYS NZ :NH3+ -102:sc= 0.477 (180deg=-2.72!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 814 -9.627 -9.974 0.639 1.00 0.00 N ATOM 2 CA GLN A 814 -10.723 -9.216 -0.030 1.00 0.00 C ATOM 3 C GLN A 814 -10.120 -7.999 -0.712 1.00 0.00 C ATOM 4 O GLN A 814 -8.939 -7.991 -1.045 1.00 0.00 O ATOM 5 CB GLN A 814 -11.772 -8.776 1.006 1.00 0.00 C ATOM 6 CG GLN A 814 -12.021 -9.905 2.010 1.00 0.00 C ATOM 7 CD GLN A 814 -13.363 -9.707 2.700 1.00 0.00 C ATOM 8 OE1 GLN A 814 -13.774 -8.570 2.948 1.00 0.00 O ATOM 9 NE2 GLN A 814 -14.074 -10.742 3.027 1.00 0.00 N ATOM 0 HA GLN A 814 -11.216 -9.850 -0.767 1.00 0.00 H new ATOM 0 HB2 GLN A 814 -11.428 -7.883 1.528 1.00 0.00 H new ATOM 0 HB3 GLN A 814 -12.703 -8.513 0.504 1.00 0.00 H new ATOM 0 HG2 GLN A 814 -12.005 -10.867 1.498 1.00 0.00 H new ATOM 0 HG3 GLN A 814 -11.222 -9.925 2.751 1.00 0.00 H new ATOM 0 HE21 GLN A 814 -13.733 -11.681 2.821 1.00 0.00 H new ATOM 0 HE22 GLN A 814 -14.974 -10.617 3.490 1.00 0.00 H new ATOM 17 N THR A 815 -10.921 -6.967 -0.899 1.00 0.00 N ATOM 18 CA THR A 815 -10.438 -5.751 -1.533 1.00 0.00 C ATOM 19 C THR A 815 -9.650 -4.907 -0.531 1.00 0.00 C ATOM 20 O THR A 815 -9.825 -5.045 0.683 1.00 0.00 O ATOM 21 CB THR A 815 -11.623 -4.951 -2.090 1.00 0.00 C ATOM 22 OG1 THR A 815 -12.835 -5.493 -1.572 1.00 0.00 O ATOM 23 CG2 THR A 815 -11.637 -5.048 -3.619 1.00 0.00 C ATOM 0 H THR A 815 -11.903 -6.944 -0.624 1.00 0.00 H new ATOM 0 HA THR A 815 -9.774 -6.018 -2.355 1.00 0.00 H new ATOM 0 HB THR A 815 -11.528 -3.906 -1.796 1.00 0.00 H new ATOM 0 HG1 THR A 815 -13.596 -4.985 -1.923 1.00 0.00 H new ATOM 0 HG21 THR A 815 -12.480 -4.479 -4.012 1.00 0.00 H new ATOM 0 HG22 THR A 815 -10.707 -4.642 -4.018 1.00 0.00 H new ATOM 0 HG23 THR A 815 -11.734 -6.092 -3.916 1.00 0.00 H new ATOM 30 N VAL A 816 -8.772 -4.051 -1.040 1.00 0.00 N ATOM 31 CA VAL A 816 -7.948 -3.210 -0.184 1.00 0.00 C ATOM 32 C VAL A 816 -8.816 -2.245 0.626 1.00 0.00 C ATOM 33 O VAL A 816 -9.356 -1.278 0.085 1.00 0.00 O ATOM 34 CB VAL A 816 -6.938 -2.420 -1.032 1.00 0.00 C ATOM 35 CG1 VAL A 816 -5.711 -3.290 -1.311 1.00 0.00 C ATOM 36 CG2 VAL A 816 -7.581 -2.014 -2.368 1.00 0.00 C ATOM 0 H VAL A 816 -8.613 -3.922 -2.039 1.00 0.00 H new ATOM 0 HA VAL A 816 -7.407 -3.854 0.509 1.00 0.00 H new ATOM 0 HB VAL A 816 -6.639 -1.525 -0.486 1.00 0.00 H new ATOM 0 HG11 VAL A 816 -4.996 -2.729 -1.912 1.00 0.00 H new ATOM 0 HG12 VAL A 816 -5.246 -3.576 -0.368 1.00 0.00 H new ATOM 0 HG13 VAL A 816 -6.016 -4.186 -1.852 1.00 0.00 H new ATOM 0 HG21 VAL A 816 -6.860 -1.455 -2.964 1.00 0.00 H new ATOM 0 HG22 VAL A 816 -7.885 -2.908 -2.912 1.00 0.00 H new ATOM 0 HG23 VAL A 816 -8.455 -1.391 -2.177 1.00 0.00 H new ATOM 46 N GLY A 817 -8.954 -2.518 1.912 1.00 0.00 N ATOM 47 CA GLY A 817 -9.759 -1.679 2.788 1.00 0.00 C ATOM 48 C GLY A 817 -9.459 -1.974 4.248 1.00 0.00 C ATOM 49 O GLY A 817 -8.648 -1.288 4.878 1.00 0.00 O ATOM 0 H GLY A 817 -8.519 -3.316 2.375 1.00 0.00 H new ATOM 0 HA2 GLY A 817 -9.559 -0.629 2.577 1.00 0.00 H new ATOM 0 HA3 GLY A 817 -10.817 -1.848 2.589 1.00 0.00 H new ATOM 53 N GLN A 818 -10.091 -3.015 4.779 1.00 0.00 N ATOM 54 CA GLN A 818 -9.881 -3.401 6.170 1.00 0.00 C ATOM 55 C GLN A 818 -8.400 -3.551 6.458 1.00 0.00 C ATOM 56 O GLN A 818 -7.931 -3.212 7.543 1.00 0.00 O ATOM 57 CB GLN A 818 -10.605 -4.714 6.478 1.00 0.00 C ATOM 58 CG GLN A 818 -12.116 -4.517 6.329 1.00 0.00 C ATOM 59 CD GLN A 818 -12.814 -5.867 6.315 1.00 0.00 C ATOM 60 OE1 GLN A 818 -13.497 -6.203 5.346 1.00 0.00 O ATOM 61 NE2 GLN A 818 -12.679 -6.668 7.324 1.00 0.00 N ATOM 0 H GLN A 818 -10.750 -3.604 4.270 1.00 0.00 H new ATOM 0 HA GLN A 818 -10.289 -2.617 6.807 1.00 0.00 H new ATOM 0 HB2 GLN A 818 -10.262 -5.497 5.802 1.00 0.00 H new ATOM 0 HB3 GLN A 818 -10.369 -5.042 7.490 1.00 0.00 H new ATOM 0 HG2 GLN A 818 -12.495 -3.910 7.151 1.00 0.00 H new ATOM 0 HG3 GLN A 818 -12.332 -3.976 5.408 1.00 0.00 H new ATOM 0 HE21 GLN A 818 -12.113 -6.388 8.125 1.00 0.00 H new ATOM 0 HE22 GLN A 818 -13.138 -7.579 7.317 1.00 0.00 H new ATOM 70 N TRP A 819 -7.663 -4.033 5.475 1.00 0.00 N ATOM 71 CA TRP A 819 -6.226 -4.189 5.616 1.00 0.00 C ATOM 72 C TRP A 819 -5.604 -2.846 5.980 1.00 0.00 C ATOM 73 O TRP A 819 -4.870 -2.733 6.964 1.00 0.00 O ATOM 74 CB TRP A 819 -5.627 -4.717 4.305 1.00 0.00 C ATOM 75 CG TRP A 819 -4.134 -4.758 4.397 1.00 0.00 C ATOM 76 CD1 TRP A 819 -3.425 -5.542 5.243 1.00 0.00 C ATOM 77 CD2 TRP A 819 -3.161 -4.000 3.628 1.00 0.00 C ATOM 78 NE1 TRP A 819 -2.076 -5.309 5.038 1.00 0.00 N ATOM 79 CE2 TRP A 819 -1.865 -4.367 4.051 1.00 0.00 C ATOM 80 CE3 TRP A 819 -3.279 -3.036 2.611 1.00 0.00 C ATOM 81 CZ2 TRP A 819 -0.726 -3.800 3.488 1.00 0.00 C ATOM 82 CZ3 TRP A 819 -2.131 -2.463 2.040 1.00 0.00 C ATOM 83 CH2 TRP A 819 -0.857 -2.845 2.479 1.00 0.00 C ATOM 0 H TRP A 819 -8.035 -4.323 4.571 1.00 0.00 H new ATOM 0 HA TRP A 819 -6.013 -4.906 6.409 1.00 0.00 H new ATOM 0 HB2 TRP A 819 -6.013 -5.715 4.096 1.00 0.00 H new ATOM 0 HB3 TRP A 819 -5.930 -4.078 3.475 1.00 0.00 H new ATOM 0 HD1 TRP A 819 -3.843 -6.234 5.959 1.00 0.00 H new ATOM 0 HE1 TRP A 819 -1.330 -5.776 5.553 1.00 0.00 H new ATOM 0 HE3 TRP A 819 -4.258 -2.735 2.267 1.00 0.00 H new ATOM 0 HZ2 TRP A 819 0.254 -4.097 3.830 1.00 0.00 H new ATOM 0 HZ3 TRP A 819 -2.231 -1.724 1.259 1.00 0.00 H new ATOM 0 HH2 TRP A 819 0.023 -2.401 2.037 1.00 0.00 H new ATOM 89 N LEU A 820 -5.950 -1.822 5.205 1.00 0.00 N ATOM 90 CA LEU A 820 -5.464 -0.469 5.452 1.00 0.00 C ATOM 91 C LEU A 820 -5.819 -0.031 6.870 1.00 0.00 C ATOM 92 O LEU A 820 -4.962 0.446 7.624 1.00 0.00 O ATOM 93 CB LEU A 820 -6.079 0.498 4.434 1.00 0.00 C ATOM 94 CG LEU A 820 -5.562 0.159 3.028 1.00 0.00 C ATOM 95 CD1 LEU A 820 -6.441 0.837 1.977 1.00 0.00 C ATOM 96 CD2 LEU A 820 -4.117 0.652 2.881 1.00 0.00 C ATOM 0 H LEU A 820 -6.568 -1.905 4.398 1.00 0.00 H new ATOM 0 HA LEU A 820 -4.379 -0.458 5.345 1.00 0.00 H new ATOM 0 HB2 LEU A 820 -7.166 0.427 4.460 1.00 0.00 H new ATOM 0 HB3 LEU A 820 -5.820 1.525 4.690 1.00 0.00 H new ATOM 0 HG LEU A 820 -5.595 -0.921 2.883 1.00 0.00 H new ATOM 0 HD11 LEU A 820 -6.071 0.594 0.981 1.00 0.00 H new ATOM 0 HD12 LEU A 820 -7.467 0.484 2.079 1.00 0.00 H new ATOM 0 HD13 LEU A 820 -6.413 1.917 2.121 1.00 0.00 H new ATOM 0 HD21 LEU A 820 -3.750 0.411 1.883 1.00 0.00 H new ATOM 0 HD22 LEU A 820 -4.084 1.731 3.029 1.00 0.00 H new ATOM 0 HD23 LEU A 820 -3.489 0.164 3.626 1.00 0.00 H new ATOM 108 N GLU A 821 -7.074 -0.228 7.242 1.00 0.00 N ATOM 109 CA GLU A 821 -7.521 0.113 8.586 1.00 0.00 C ATOM 110 C GLU A 821 -6.755 -0.715 9.614 1.00 0.00 C ATOM 111 O GLU A 821 -6.289 -0.197 10.634 1.00 0.00 O ATOM 112 CB GLU A 821 -9.026 -0.148 8.733 1.00 0.00 C ATOM 113 CG GLU A 821 -9.789 0.488 7.564 1.00 0.00 C ATOM 114 CD GLU A 821 -11.280 0.282 7.752 1.00 0.00 C ATOM 115 OE1 GLU A 821 -11.736 -0.824 7.541 1.00 0.00 O ATOM 116 OE2 GLU A 821 -11.947 1.227 8.106 1.00 0.00 O ATOM 0 H GLU A 821 -7.797 -0.619 6.638 1.00 0.00 H new ATOM 0 HA GLU A 821 -7.329 1.172 8.757 1.00 0.00 H new ATOM 0 HB2 GLU A 821 -9.216 -1.221 8.760 1.00 0.00 H new ATOM 0 HB3 GLU A 821 -9.384 0.263 9.677 1.00 0.00 H new ATOM 0 HG2 GLU A 821 -9.564 1.553 7.507 1.00 0.00 H new ATOM 0 HG3 GLU A 821 -9.467 0.043 6.622 1.00 0.00 H new ATOM 119 N SER A 822 -6.632 -2.004 9.337 1.00 0.00 N ATOM 120 CA SER A 822 -5.937 -2.918 10.230 1.00 0.00 C ATOM 121 C SER A 822 -4.501 -2.475 10.466 1.00 0.00 C ATOM 122 O SER A 822 -4.005 -2.537 11.592 1.00 0.00 O ATOM 123 CB SER A 822 -5.973 -4.331 9.664 1.00 0.00 C ATOM 124 OG SER A 822 -7.330 -4.672 9.361 1.00 0.00 O ATOM 0 H SER A 822 -7.007 -2.443 8.496 1.00 0.00 H new ATOM 0 HA SER A 822 -6.450 -2.908 11.192 1.00 0.00 H new ATOM 0 HB2 SER A 822 -5.359 -4.394 8.766 1.00 0.00 H new ATOM 0 HB3 SER A 822 -5.558 -5.037 10.384 1.00 0.00 H new ATOM 0 HG SER A 822 -7.579 -4.284 8.496 1.00 0.00 H new ATOM 130 N ILE A 823 -3.837 -2.005 9.420 1.00 0.00 N ATOM 131 CA ILE A 823 -2.471 -1.528 9.570 1.00 0.00 C ATOM 132 C ILE A 823 -2.470 -0.119 10.160 1.00 0.00 C ATOM 133 O ILE A 823 -1.416 0.491 10.350 1.00 0.00 O ATOM 134 CB ILE A 823 -1.719 -1.567 8.228 1.00 0.00 C ATOM 135 CG1 ILE A 823 -2.377 -0.614 7.227 1.00 0.00 C ATOM 136 CG2 ILE A 823 -1.754 -2.991 7.661 1.00 0.00 C ATOM 137 CD1 ILE A 823 -1.527 -0.539 5.956 1.00 0.00 C ATOM 0 H ILE A 823 -4.214 -1.944 8.474 1.00 0.00 H new ATOM 0 HA ILE A 823 -1.946 -2.192 10.257 1.00 0.00 H new ATOM 0 HB ILE A 823 -0.687 -1.259 8.394 1.00 0.00 H new ATOM 0 HG12 ILE A 823 -3.382 -0.961 6.985 1.00 0.00 H new ATOM 0 HG13 ILE A 823 -2.480 0.378 7.667 1.00 0.00 H new ATOM 0 HG21 ILE A 823 -1.221 -3.017 6.711 1.00 0.00 H new ATOM 0 HG22 ILE A 823 -1.277 -3.674 8.364 1.00 0.00 H new ATOM 0 HG23 ILE A 823 -2.789 -3.295 7.505 1.00 0.00 H new ATOM 0 HD11 ILE A 823 -1.996 0.140 5.244 1.00 0.00 H new ATOM 0 HD12 ILE A 823 -0.531 -0.172 6.205 1.00 0.00 H new ATOM 0 HD13 ILE A 823 -1.447 -1.532 5.513 1.00 0.00 H new ATOM 148 N GLY A 824 -3.661 0.375 10.484 1.00 0.00 N ATOM 149 CA GLY A 824 -3.808 1.689 11.093 1.00 0.00 C ATOM 150 C GLY A 824 -3.651 2.796 10.073 1.00 0.00 C ATOM 151 O GLY A 824 -3.369 3.941 10.431 1.00 0.00 O ATOM 0 H GLY A 824 -4.541 -0.119 10.333 1.00 0.00 H new ATOM 0 HA2 GLY A 824 -4.788 1.764 11.565 1.00 0.00 H new ATOM 0 HA3 GLY A 824 -3.064 1.811 11.881 1.00 0.00 H new ATOM 155 N LEU A 825 -3.855 2.472 8.803 1.00 0.00 N ATOM 156 CA LEU A 825 -3.743 3.467 7.744 1.00 0.00 C ATOM 157 C LEU A 825 -5.065 3.625 7.008 1.00 0.00 C ATOM 158 O LEU A 825 -5.207 3.178 5.875 1.00 0.00 O ATOM 159 CB LEU A 825 -2.648 3.069 6.748 1.00 0.00 C ATOM 160 CG LEU A 825 -1.290 2.977 7.457 1.00 0.00 C ATOM 161 CD1 LEU A 825 -0.195 2.783 6.415 1.00 0.00 C ATOM 162 CD2 LEU A 825 -1.014 4.268 8.233 1.00 0.00 C ATOM 0 H LEU A 825 -4.097 1.535 8.482 1.00 0.00 H new ATOM 0 HA LEU A 825 -3.480 4.419 8.206 1.00 0.00 H new ATOM 0 HB2 LEU A 825 -2.893 2.110 6.292 1.00 0.00 H new ATOM 0 HB3 LEU A 825 -2.596 3.801 5.942 1.00 0.00 H new ATOM 0 HG LEU A 825 -1.305 2.136 8.150 1.00 0.00 H new ATOM 0 HD11 LEU A 825 0.773 2.717 6.912 1.00 0.00 H new ATOM 0 HD12 LEU A 825 -0.381 1.864 5.859 1.00 0.00 H new ATOM 0 HD13 LEU A 825 -0.193 3.629 5.728 1.00 0.00 H new ATOM 0 HD21 LEU A 825 -0.048 4.193 8.733 1.00 0.00 H new ATOM 0 HD22 LEU A 825 -1.001 5.112 7.543 1.00 0.00 H new ATOM 0 HD23 LEU A 825 -1.796 4.420 8.977 1.00 0.00 H new ATOM 174 N PRO A 826 -6.023 4.267 7.616 1.00 0.00 N ATOM 175 CA PRO A 826 -7.344 4.502 6.976 1.00 0.00 C ATOM 176 C PRO A 826 -7.254 5.580 5.896 1.00 0.00 C ATOM 177 O PRO A 826 -6.407 6.480 5.974 1.00 0.00 O ATOM 178 CB PRO A 826 -8.231 4.964 8.135 1.00 0.00 C ATOM 179 CG PRO A 826 -7.291 5.567 9.132 1.00 0.00 C ATOM 180 CD PRO A 826 -5.954 4.836 8.974 1.00 0.00 C ATOM 0 HA PRO A 826 -7.729 3.615 6.473 1.00 0.00 H new ATOM 0 HB2 PRO A 826 -8.970 5.692 7.800 1.00 0.00 H new ATOM 0 HB3 PRO A 826 -8.781 4.128 8.568 1.00 0.00 H new ATOM 0 HG2 PRO A 826 -7.171 6.636 8.954 1.00 0.00 H new ATOM 0 HG3 PRO A 826 -7.677 5.454 10.145 1.00 0.00 H new ATOM 0 HD2 PRO A 826 -5.110 5.518 9.080 1.00 0.00 H new ATOM 0 HD3 PRO A 826 -5.832 4.058 9.728 1.00 0.00 H new ATOM 188 N GLN A 827 -8.134 5.493 4.908 1.00 0.00 N ATOM 189 CA GLN A 827 -8.182 6.464 3.815 1.00 0.00 C ATOM 190 C GLN A 827 -6.996 6.298 2.871 1.00 0.00 C ATOM 191 O GLN A 827 -6.322 7.273 2.526 1.00 0.00 O ATOM 192 CB GLN A 827 -8.229 7.903 4.360 1.00 0.00 C ATOM 193 CG GLN A 827 -9.168 7.971 5.572 1.00 0.00 C ATOM 194 CD GLN A 827 -9.996 9.245 5.518 1.00 0.00 C ATOM 195 OE1 GLN A 827 -9.453 10.344 5.650 1.00 0.00 O ATOM 196 NE2 GLN A 827 -11.274 9.170 5.322 1.00 0.00 N ATOM 0 H GLN A 827 -8.833 4.753 4.838 1.00 0.00 H new ATOM 0 HA GLN A 827 -9.095 6.274 3.251 1.00 0.00 H new ATOM 0 HB2 GLN A 827 -7.228 8.226 4.646 1.00 0.00 H new ATOM 0 HB3 GLN A 827 -8.574 8.585 3.583 1.00 0.00 H new ATOM 0 HG2 GLN A 827 -9.825 7.101 5.583 1.00 0.00 H new ATOM 0 HG3 GLN A 827 -8.587 7.944 6.494 1.00 0.00 H new ATOM 0 HE21 GLN A 827 -11.721 8.259 5.213 1.00 0.00 H new ATOM 0 HE22 GLN A 827 -11.834 10.021 5.276 1.00 0.00 H new ATOM 205 N TYR A 828 -6.768 5.073 2.427 1.00 0.00 N ATOM 206 CA TYR A 828 -5.691 4.793 1.480 1.00 0.00 C ATOM 207 C TYR A 828 -6.195 3.907 0.355 1.00 0.00 C ATOM 208 O TYR A 828 -5.460 3.603 -0.591 1.00 0.00 O ATOM 209 CB TYR A 828 -4.512 4.124 2.188 1.00 0.00 C ATOM 210 CG TYR A 828 -3.628 5.186 2.799 1.00 0.00 C ATOM 211 CD1 TYR A 828 -2.791 5.959 1.985 1.00 0.00 C ATOM 212 CD2 TYR A 828 -3.655 5.403 4.177 1.00 0.00 C ATOM 213 CE1 TYR A 828 -1.984 6.946 2.554 1.00 0.00 C ATOM 214 CE2 TYR A 828 -2.847 6.385 4.745 1.00 0.00 C ATOM 215 CZ TYR A 828 -2.012 7.159 3.936 1.00 0.00 C ATOM 216 OH TYR A 828 -1.227 8.138 4.504 1.00 0.00 O ATOM 0 H TYR A 828 -7.311 4.255 2.704 1.00 0.00 H new ATOM 0 HA TYR A 828 -5.351 5.739 1.058 1.00 0.00 H new ATOM 0 HB2 TYR A 828 -4.874 3.447 2.962 1.00 0.00 H new ATOM 0 HB3 TYR A 828 -3.941 3.523 1.480 1.00 0.00 H new ATOM 0 HD1 TYR A 828 -2.770 5.792 0.918 1.00 0.00 H new ATOM 0 HD2 TYR A 828 -4.303 4.809 4.804 1.00 0.00 H new ATOM 0 HE1 TYR A 828 -1.339 7.544 1.928 1.00 0.00 H new ATOM 0 HE2 TYR A 828 -2.866 6.548 5.812 1.00 0.00 H new ATOM 0 HH TYR A 828 -0.404 8.240 3.983 1.00 0.00 H new ATOM 222 N GLU A 829 -7.453 3.508 0.455 1.00 0.00 N ATOM 223 CA GLU A 829 -8.076 2.669 -0.553 1.00 0.00 C ATOM 224 C GLU A 829 -7.916 3.291 -1.931 1.00 0.00 C ATOM 225 O GLU A 829 -7.345 2.684 -2.835 1.00 0.00 O ATOM 226 CB GLU A 829 -9.567 2.486 -0.234 1.00 0.00 C ATOM 227 CG GLU A 829 -10.102 3.728 0.511 1.00 0.00 C ATOM 228 CD GLU A 829 -10.063 3.497 2.007 1.00 0.00 C ATOM 229 OE1 GLU A 829 -8.999 3.622 2.579 1.00 0.00 O ATOM 230 OE2 GLU A 829 -11.095 3.191 2.560 1.00 0.00 O ATOM 0 H GLU A 829 -8.066 3.755 1.232 1.00 0.00 H new ATOM 0 HA GLU A 829 -7.586 1.695 -0.548 1.00 0.00 H new ATOM 0 HB2 GLU A 829 -10.129 2.334 -1.156 1.00 0.00 H new ATOM 0 HB3 GLU A 829 -9.710 1.595 0.377 1.00 0.00 H new ATOM 0 HG2 GLU A 829 -9.502 4.601 0.255 1.00 0.00 H new ATOM 0 HG3 GLU A 829 -11.124 3.939 0.195 1.00 0.00 H new ATOM 233 N ASN A 830 -8.423 4.508 -2.075 1.00 0.00 N ATOM 234 CA ASN A 830 -8.342 5.231 -3.338 1.00 0.00 C ATOM 235 C ASN A 830 -6.927 5.203 -3.887 1.00 0.00 C ATOM 236 O ASN A 830 -6.710 4.860 -5.043 1.00 0.00 O ATOM 237 CB ASN A 830 -8.802 6.688 -3.152 1.00 0.00 C ATOM 238 CG ASN A 830 -7.860 7.437 -2.201 1.00 0.00 C ATOM 239 OD1 ASN A 830 -7.184 6.819 -1.365 1.00 0.00 O ATOM 240 ND2 ASN A 830 -7.770 8.729 -2.275 1.00 0.00 N ATOM 0 H ASN A 830 -8.897 5.018 -1.329 1.00 0.00 H new ATOM 0 HA ASN A 830 -9.001 4.738 -4.052 1.00 0.00 H new ATOM 0 HB2 ASN A 830 -8.828 7.192 -4.118 1.00 0.00 H new ATOM 0 HB3 ASN A 830 -9.817 6.706 -2.755 1.00 0.00 H new ATOM 0 HD21 ASN A 830 -7.145 9.233 -1.647 1.00 0.00 H new ATOM 0 HD22 ASN A 830 -8.325 9.240 -2.962 1.00 0.00 H new ATOM 247 N HIS A 831 -5.973 5.569 -3.050 1.00 0.00 N ATOM 248 CA HIS A 831 -4.574 5.596 -3.448 1.00 0.00 C ATOM 249 C HIS A 831 -4.174 4.272 -4.078 1.00 0.00 C ATOM 250 O HIS A 831 -3.739 4.220 -5.232 1.00 0.00 O ATOM 251 CB HIS A 831 -3.686 5.872 -2.227 1.00 0.00 C ATOM 252 CG HIS A 831 -3.790 7.320 -1.839 1.00 0.00 C ATOM 253 ND1 HIS A 831 -4.951 7.870 -1.309 1.00 0.00 N ATOM 254 CD2 HIS A 831 -2.884 8.348 -1.899 1.00 0.00 C ATOM 255 CE1 HIS A 831 -4.707 9.175 -1.074 1.00 0.00 C ATOM 256 NE2 HIS A 831 -3.463 9.516 -1.419 1.00 0.00 N ATOM 0 H HIS A 831 -6.141 5.853 -2.085 1.00 0.00 H new ATOM 0 HA HIS A 831 -4.440 6.391 -4.181 1.00 0.00 H new ATOM 0 HB2 HIS A 831 -3.992 5.240 -1.393 1.00 0.00 H new ATOM 0 HB3 HIS A 831 -2.650 5.621 -2.455 1.00 0.00 H new ATOM 0 HD1 HIS A 831 -5.826 7.377 -1.131 1.00 0.00 H new ATOM 0 HD2 HIS A 831 -1.871 8.262 -2.265 1.00 0.00 H new ATOM 0 HE1 HIS A 831 -5.430 9.861 -0.657 1.00 0.00 H new ATOM 261 N LEU A 832 -4.338 3.203 -3.323 1.00 0.00 N ATOM 262 CA LEU A 832 -3.999 1.883 -3.802 1.00 0.00 C ATOM 263 C LEU A 832 -4.874 1.507 -4.990 1.00 0.00 C ATOM 264 O LEU A 832 -4.371 1.120 -6.048 1.00 0.00 O ATOM 265 CB LEU A 832 -4.169 0.860 -2.677 1.00 0.00 C ATOM 266 CG LEU A 832 -2.853 0.722 -1.896 1.00 0.00 C ATOM 267 CD1 LEU A 832 -2.535 2.035 -1.174 1.00 0.00 C ATOM 268 CD2 LEU A 832 -2.985 -0.402 -0.866 1.00 0.00 C ATOM 0 H LEU A 832 -4.706 3.226 -2.372 1.00 0.00 H new ATOM 0 HA LEU A 832 -2.958 1.885 -4.126 1.00 0.00 H new ATOM 0 HB2 LEU A 832 -4.969 1.173 -2.006 1.00 0.00 H new ATOM 0 HB3 LEU A 832 -4.459 -0.105 -3.092 1.00 0.00 H new ATOM 0 HG LEU A 832 -2.048 0.489 -2.593 1.00 0.00 H new ATOM 0 HD11 LEU A 832 -1.601 1.930 -0.622 1.00 0.00 H new ATOM 0 HD12 LEU A 832 -2.436 2.838 -1.905 1.00 0.00 H new ATOM 0 HD13 LEU A 832 -3.341 2.273 -0.480 1.00 0.00 H new ATOM 0 HD21 LEU A 832 -2.051 -0.500 -0.312 1.00 0.00 H new ATOM 0 HD22 LEU A 832 -3.794 -0.168 -0.174 1.00 0.00 H new ATOM 0 HD23 LEU A 832 -3.204 -1.340 -1.377 1.00 0.00 H new ATOM 280 N MET A 833 -6.181 1.636 -4.814 1.00 0.00 N ATOM 281 CA MET A 833 -7.127 1.315 -5.875 1.00 0.00 C ATOM 282 C MET A 833 -6.768 2.065 -7.150 1.00 0.00 C ATOM 283 O MET A 833 -6.652 1.466 -8.223 1.00 0.00 O ATOM 284 CB MET A 833 -8.559 1.667 -5.442 1.00 0.00 C ATOM 285 CG MET A 833 -9.572 0.963 -6.358 1.00 0.00 C ATOM 286 SD MET A 833 -9.126 -0.786 -6.533 1.00 0.00 S ATOM 287 CE MET A 833 -9.816 -1.367 -4.965 1.00 0.00 C ATOM 0 H MET A 833 -6.611 1.960 -3.948 1.00 0.00 H new ATOM 0 HA MET A 833 -7.074 0.244 -6.071 1.00 0.00 H new ATOM 0 HB2 MET A 833 -8.720 1.364 -4.407 1.00 0.00 H new ATOM 0 HB3 MET A 833 -8.706 2.746 -5.485 1.00 0.00 H new ATOM 0 HG2 MET A 833 -10.576 1.052 -5.943 1.00 0.00 H new ATOM 0 HG3 MET A 833 -9.588 1.444 -7.336 1.00 0.00 H new ATOM 0 HE1 MET A 833 -9.525 -2.405 -4.802 1.00 0.00 H new ATOM 0 HE2 MET A 833 -9.436 -0.751 -4.150 1.00 0.00 H new ATOM 0 HE3 MET A 833 -10.903 -1.295 -4.997 1.00 0.00 H new ATOM 297 N ALA A 834 -6.582 3.373 -7.025 1.00 0.00 N ATOM 298 CA ALA A 834 -6.224 4.202 -8.168 1.00 0.00 C ATOM 299 C ALA A 834 -4.942 3.692 -8.801 1.00 0.00 C ATOM 300 O ALA A 834 -4.850 3.553 -10.027 1.00 0.00 O ATOM 301 CB ALA A 834 -6.044 5.659 -7.736 1.00 0.00 C ATOM 0 H ALA A 834 -6.673 3.881 -6.145 1.00 0.00 H new ATOM 0 HA ALA A 834 -7.030 4.149 -8.900 1.00 0.00 H new ATOM 0 HB1 ALA A 834 -5.777 6.265 -8.602 1.00 0.00 H new ATOM 0 HB2 ALA A 834 -6.975 6.029 -7.308 1.00 0.00 H new ATOM 0 HB3 ALA A 834 -5.251 5.722 -6.990 1.00 0.00 H new ATOM 307 N ASN A 835 -3.960 3.391 -7.964 1.00 0.00 N ATOM 308 CA ASN A 835 -2.690 2.868 -8.453 1.00 0.00 C ATOM 309 C ASN A 835 -2.840 1.417 -8.886 1.00 0.00 C ATOM 310 O ASN A 835 -1.861 0.759 -9.235 1.00 0.00 O ATOM 311 CB ASN A 835 -1.603 2.980 -7.382 1.00 0.00 C ATOM 312 CG ASN A 835 -0.232 2.839 -8.034 1.00 0.00 C ATOM 313 OD1 ASN A 835 0.499 1.894 -7.751 1.00 0.00 O ATOM 314 ND2 ASN A 835 0.159 3.722 -8.898 1.00 0.00 N ATOM 0 H ASN A 835 -4.015 3.498 -6.951 1.00 0.00 H new ATOM 0 HA ASN A 835 -2.393 3.466 -9.314 1.00 0.00 H new ATOM 0 HB2 ASN A 835 -1.678 3.940 -6.871 1.00 0.00 H new ATOM 0 HB3 ASN A 835 -1.740 2.206 -6.627 1.00 0.00 H new ATOM 0 HD21 ASN A 835 1.073 3.631 -9.342 1.00 0.00 H new ATOM 0 HD22 ASN A 835 -0.447 4.508 -9.134 1.00 0.00 H new ATOM 321 N GLY A 836 -4.069 0.916 -8.851 1.00 0.00 N ATOM 322 CA GLY A 836 -4.340 -0.462 -9.237 1.00 0.00 C ATOM 323 C GLY A 836 -3.756 -1.436 -8.229 1.00 0.00 C ATOM 324 O GLY A 836 -3.660 -2.636 -8.491 1.00 0.00 O ATOM 0 H GLY A 836 -4.892 1.443 -8.560 1.00 0.00 H new ATOM 0 HA2 GLY A 836 -5.416 -0.616 -9.315 1.00 0.00 H new ATOM 0 HA3 GLY A 836 -3.918 -0.657 -10.223 1.00 0.00 H new ATOM 328 N PHE A 837 -3.387 -0.924 -7.065 1.00 0.00 N ATOM 329 CA PHE A 837 -2.832 -1.763 -6.018 1.00 0.00 C ATOM 330 C PHE A 837 -3.932 -2.602 -5.382 1.00 0.00 C ATOM 331 O PHE A 837 -4.319 -2.375 -4.232 1.00 0.00 O ATOM 332 CB PHE A 837 -2.123 -0.906 -4.955 1.00 0.00 C ATOM 333 CG PHE A 837 -0.624 -1.081 -5.077 1.00 0.00 C ATOM 334 CD1 PHE A 837 0.059 -0.515 -6.156 1.00 0.00 C ATOM 335 CD2 PHE A 837 0.081 -1.809 -4.110 1.00 0.00 C ATOM 336 CE1 PHE A 837 1.444 -0.675 -6.272 1.00 0.00 C ATOM 337 CE2 PHE A 837 1.466 -1.970 -4.226 1.00 0.00 C ATOM 338 CZ PHE A 837 2.146 -1.402 -5.306 1.00 0.00 C ATOM 0 H PHE A 837 -3.462 0.064 -6.824 1.00 0.00 H new ATOM 0 HA PHE A 837 -2.095 -2.432 -6.462 1.00 0.00 H new ATOM 0 HB2 PHE A 837 -2.388 0.143 -5.084 1.00 0.00 H new ATOM 0 HB3 PHE A 837 -2.453 -1.198 -3.958 1.00 0.00 H new ATOM 0 HD1 PHE A 837 -0.483 0.047 -6.902 1.00 0.00 H new ATOM 0 HD2 PHE A 837 -0.445 -2.246 -3.274 1.00 0.00 H new ATOM 0 HE1 PHE A 837 1.970 -0.237 -7.107 1.00 0.00 H new ATOM 0 HE2 PHE A 837 2.009 -2.533 -3.481 1.00 0.00 H new ATOM 0 HZ PHE A 837 3.215 -1.525 -5.395 1.00 0.00 H new ATOM 344 N ASP A 838 -4.434 -3.566 -6.142 1.00 0.00 N ATOM 345 CA ASP A 838 -5.487 -4.455 -5.659 1.00 0.00 C ATOM 346 C ASP A 838 -4.888 -5.781 -5.226 1.00 0.00 C ATOM 347 O ASP A 838 -3.795 -6.143 -5.665 1.00 0.00 O ATOM 348 CB ASP A 838 -6.552 -4.679 -6.753 1.00 0.00 C ATOM 349 CG ASP A 838 -6.578 -6.137 -7.188 1.00 0.00 C ATOM 350 OD1 ASP A 838 -5.859 -6.474 -8.102 1.00 0.00 O ATOM 351 OD2 ASP A 838 -7.324 -6.894 -6.605 1.00 0.00 O ATOM 0 H ASP A 838 -4.130 -3.754 -7.097 1.00 0.00 H new ATOM 0 HA ASP A 838 -5.971 -3.989 -4.801 1.00 0.00 H new ATOM 0 HB2 ASP A 838 -7.533 -4.389 -6.377 1.00 0.00 H new ATOM 0 HB3 ASP A 838 -6.338 -4.042 -7.611 1.00 0.00 H new ATOM 354 N ASN A 839 -5.609 -6.503 -4.378 1.00 0.00 N ATOM 355 CA ASN A 839 -5.143 -7.793 -3.879 1.00 0.00 C ATOM 356 C ASN A 839 -3.869 -7.610 -3.062 1.00 0.00 C ATOM 357 O ASN A 839 -2.751 -7.769 -3.575 1.00 0.00 O ATOM 358 CB ASN A 839 -4.899 -8.769 -5.040 1.00 0.00 C ATOM 359 CG ASN A 839 -4.415 -10.118 -4.511 1.00 0.00 C ATOM 360 OD1 ASN A 839 -3.956 -10.221 -3.370 1.00 0.00 O ATOM 361 ND2 ASN A 839 -4.486 -11.163 -5.268 1.00 0.00 N ATOM 0 H ASN A 839 -6.521 -6.218 -4.020 1.00 0.00 H new ATOM 0 HA ASN A 839 -5.916 -8.215 -3.236 1.00 0.00 H new ATOM 0 HB2 ASN A 839 -5.819 -8.904 -5.609 1.00 0.00 H new ATOM 0 HB3 ASN A 839 -4.159 -8.353 -5.724 1.00 0.00 H new ATOM 0 HD21 ASN A 839 -4.164 -12.067 -4.922 1.00 0.00 H new ATOM 0 HD22 ASN A 839 -4.864 -11.084 -6.212 1.00 0.00 H new ATOM 368 N VAL A 840 -4.043 -7.265 -1.789 1.00 0.00 N ATOM 369 CA VAL A 840 -2.914 -7.038 -0.898 1.00 0.00 C ATOM 370 C VAL A 840 -1.896 -8.170 -1.007 1.00 0.00 C ATOM 371 O VAL A 840 -0.687 -7.923 -1.083 1.00 0.00 O ATOM 372 CB VAL A 840 -3.399 -6.865 0.559 1.00 0.00 C ATOM 373 CG1 VAL A 840 -4.263 -5.609 0.665 1.00 0.00 C ATOM 374 CG2 VAL A 840 -4.229 -8.080 0.995 1.00 0.00 C ATOM 0 H VAL A 840 -4.956 -7.137 -1.353 1.00 0.00 H new ATOM 0 HA VAL A 840 -2.418 -6.116 -1.203 1.00 0.00 H new ATOM 0 HB VAL A 840 -2.527 -6.775 1.207 1.00 0.00 H new ATOM 0 HG11 VAL A 840 -4.605 -5.488 1.693 1.00 0.00 H new ATOM 0 HG12 VAL A 840 -3.676 -4.738 0.373 1.00 0.00 H new ATOM 0 HG13 VAL A 840 -5.125 -5.704 0.005 1.00 0.00 H new ATOM 0 HG21 VAL A 840 -4.563 -7.942 2.023 1.00 0.00 H new ATOM 0 HG22 VAL A 840 -5.096 -8.181 0.342 1.00 0.00 H new ATOM 0 HG23 VAL A 840 -3.618 -8.980 0.929 1.00 0.00 H new ATOM 384 N GLN A 841 -2.386 -9.406 -1.064 1.00 0.00 N ATOM 385 CA GLN A 841 -1.507 -10.557 -1.208 1.00 0.00 C ATOM 386 C GLN A 841 -0.629 -10.377 -2.433 1.00 0.00 C ATOM 387 O GLN A 841 0.602 -10.461 -2.353 1.00 0.00 O ATOM 388 CB GLN A 841 -2.326 -11.852 -1.339 1.00 0.00 C ATOM 389 CG GLN A 841 -1.404 -13.070 -1.178 1.00 0.00 C ATOM 390 CD GLN A 841 -2.173 -14.354 -1.469 1.00 0.00 C ATOM 391 OE1 GLN A 841 -3.157 -14.336 -2.213 1.00 0.00 O ATOM 392 NE2 GLN A 841 -1.791 -15.470 -0.930 1.00 0.00 N ATOM 0 H GLN A 841 -3.379 -9.632 -1.013 1.00 0.00 H new ATOM 0 HA GLN A 841 -0.881 -10.633 -0.319 1.00 0.00 H new ATOM 0 HB2 GLN A 841 -3.110 -11.875 -0.582 1.00 0.00 H new ATOM 0 HB3 GLN A 841 -2.820 -11.884 -2.310 1.00 0.00 H new ATOM 0 HG2 GLN A 841 -0.555 -12.985 -1.856 1.00 0.00 H new ATOM 0 HG3 GLN A 841 -1.002 -13.100 -0.165 1.00 0.00 H new ATOM 0 HE21 GLN A 841 -0.978 -15.487 -0.315 1.00 0.00 H new ATOM 0 HE22 GLN A 841 -2.304 -16.331 -1.121 1.00 0.00 H new ATOM 401 N PHE A 842 -1.263 -10.089 -3.560 1.00 0.00 N ATOM 402 CA PHE A 842 -0.532 -9.858 -4.790 1.00 0.00 C ATOM 403 C PHE A 842 0.373 -8.661 -4.623 1.00 0.00 C ATOM 404 O PHE A 842 1.575 -8.759 -4.818 1.00 0.00 O ATOM 405 CB PHE A 842 -1.492 -9.619 -5.958 1.00 0.00 C ATOM 406 CG PHE A 842 -1.670 -10.895 -6.753 1.00 0.00 C ATOM 407 CD1 PHE A 842 -1.808 -12.126 -6.097 1.00 0.00 C ATOM 408 CD2 PHE A 842 -1.698 -10.845 -8.150 1.00 0.00 C ATOM 409 CE1 PHE A 842 -1.972 -13.299 -6.840 1.00 0.00 C ATOM 410 CE2 PHE A 842 -1.863 -12.018 -8.891 1.00 0.00 C ATOM 411 CZ PHE A 842 -2.001 -13.246 -8.237 1.00 0.00 C ATOM 0 H PHE A 842 -2.276 -10.011 -3.645 1.00 0.00 H new ATOM 0 HA PHE A 842 0.065 -10.743 -5.010 1.00 0.00 H new ATOM 0 HB2 PHE A 842 -2.457 -9.278 -5.582 1.00 0.00 H new ATOM 0 HB3 PHE A 842 -1.104 -8.831 -6.603 1.00 0.00 H new ATOM 0 HD1 PHE A 842 -1.788 -12.168 -5.018 1.00 0.00 H new ATOM 0 HD2 PHE A 842 -1.592 -9.898 -8.657 1.00 0.00 H new ATOM 0 HE1 PHE A 842 -2.076 -14.247 -6.334 1.00 0.00 H new ATOM 0 HE2 PHE A 842 -1.884 -11.976 -9.970 1.00 0.00 H new ATOM 0 HZ PHE A 842 -2.130 -14.152 -8.810 1.00 0.00 H new ATOM 417 N MET A 843 -0.204 -7.538 -4.225 1.00 0.00 N ATOM 418 CA MET A 843 0.580 -6.327 -4.010 1.00 0.00 C ATOM 419 C MET A 843 1.829 -6.645 -3.199 1.00 0.00 C ATOM 420 O MET A 843 2.951 -6.374 -3.629 1.00 0.00 O ATOM 421 CB MET A 843 -0.255 -5.275 -3.272 1.00 0.00 C ATOM 422 CG MET A 843 -1.473 -4.886 -4.119 1.00 0.00 C ATOM 423 SD MET A 843 -2.934 -4.735 -3.052 1.00 0.00 S ATOM 424 CE MET A 843 -2.277 -3.494 -1.907 1.00 0.00 C ATOM 0 H MET A 843 -1.203 -7.437 -4.045 1.00 0.00 H new ATOM 0 HA MET A 843 0.874 -5.931 -4.982 1.00 0.00 H new ATOM 0 HB2 MET A 843 -0.581 -5.668 -2.309 1.00 0.00 H new ATOM 0 HB3 MET A 843 0.353 -4.394 -3.068 1.00 0.00 H new ATOM 0 HG2 MET A 843 -1.286 -3.943 -4.632 1.00 0.00 H new ATOM 0 HG3 MET A 843 -1.648 -5.638 -4.889 1.00 0.00 H new ATOM 0 HE1 MET A 843 -3.025 -3.269 -1.146 1.00 0.00 H new ATOM 0 HE2 MET A 843 -1.377 -3.881 -1.428 1.00 0.00 H new ATOM 0 HE3 MET A 843 -2.033 -2.585 -2.457 1.00 0.00 H new ATOM 434 N GLY A 844 1.626 -7.240 -2.031 1.00 0.00 N ATOM 435 CA GLY A 844 2.735 -7.600 -1.158 1.00 0.00 C ATOM 436 C GLY A 844 3.646 -8.621 -1.813 1.00 0.00 C ATOM 437 O GLY A 844 4.796 -8.794 -1.402 1.00 0.00 O ATOM 0 H GLY A 844 0.705 -7.483 -1.667 1.00 0.00 H new ATOM 0 HA2 GLY A 844 3.308 -6.707 -0.907 1.00 0.00 H new ATOM 0 HA3 GLY A 844 2.348 -8.003 -0.222 1.00 0.00 H new ATOM 441 N SER A 845 3.132 -9.310 -2.817 1.00 0.00 N ATOM 442 CA SER A 845 3.906 -10.324 -3.515 1.00 0.00 C ATOM 443 C SER A 845 4.479 -9.787 -4.826 1.00 0.00 C ATOM 444 O SER A 845 5.429 -10.358 -5.374 1.00 0.00 O ATOM 445 CB SER A 845 3.028 -11.539 -3.804 1.00 0.00 C ATOM 446 OG SER A 845 2.421 -11.988 -2.587 1.00 0.00 O ATOM 0 H SER A 845 2.182 -9.186 -3.168 1.00 0.00 H new ATOM 0 HA SER A 845 4.737 -10.611 -2.871 1.00 0.00 H new ATOM 0 HB2 SER A 845 2.260 -11.281 -4.533 1.00 0.00 H new ATOM 0 HB3 SER A 845 3.627 -12.338 -4.241 1.00 0.00 H new ATOM 0 HG SER A 845 1.628 -11.445 -2.397 1.00 0.00 H new ATOM 452 N ASN A 846 3.863 -8.739 -5.363 1.00 0.00 N ATOM 453 CA ASN A 846 4.282 -8.208 -6.657 1.00 0.00 C ATOM 454 C ASN A 846 5.371 -7.159 -6.528 1.00 0.00 C ATOM 455 O ASN A 846 6.435 -7.295 -7.128 1.00 0.00 O ATOM 456 CB ASN A 846 3.084 -7.593 -7.382 1.00 0.00 C ATOM 457 CG ASN A 846 3.552 -6.847 -8.627 1.00 0.00 C ATOM 458 OD1 ASN A 846 4.395 -7.355 -9.378 1.00 0.00 O ATOM 459 ND2 ASN A 846 3.061 -5.677 -8.898 1.00 0.00 N ATOM 0 H ASN A 846 3.082 -8.245 -4.930 1.00 0.00 H new ATOM 0 HA ASN A 846 4.686 -9.045 -7.227 1.00 0.00 H new ATOM 0 HB2 ASN A 846 2.377 -8.375 -7.661 1.00 0.00 H new ATOM 0 HB3 ASN A 846 2.557 -6.910 -6.716 1.00 0.00 H new ATOM 0 HD21 ASN A 846 3.369 -5.175 -9.730 1.00 0.00 H new ATOM 0 HD22 ASN A 846 2.366 -5.259 -8.279 1.00 0.00 H new ATOM 466 N VAL A 847 5.106 -6.104 -5.774 1.00 0.00 N ATOM 467 CA VAL A 847 6.087 -5.041 -5.624 1.00 0.00 C ATOM 468 C VAL A 847 5.890 -4.271 -4.321 1.00 0.00 C ATOM 469 O VAL A 847 4.776 -3.850 -3.998 1.00 0.00 O ATOM 470 CB VAL A 847 6.022 -4.090 -6.835 1.00 0.00 C ATOM 471 CG1 VAL A 847 4.643 -3.422 -6.909 1.00 0.00 C ATOM 472 CG2 VAL A 847 7.104 -3.012 -6.709 1.00 0.00 C ATOM 0 H VAL A 847 4.234 -5.961 -5.264 1.00 0.00 H new ATOM 0 HA VAL A 847 7.076 -5.498 -5.583 1.00 0.00 H new ATOM 0 HB VAL A 847 6.189 -4.668 -7.744 1.00 0.00 H new ATOM 0 HG11 VAL A 847 4.609 -2.752 -7.768 1.00 0.00 H new ATOM 0 HG12 VAL A 847 3.873 -4.187 -7.014 1.00 0.00 H new ATOM 0 HG13 VAL A 847 4.466 -2.852 -5.997 1.00 0.00 H new ATOM 0 HG21 VAL A 847 7.053 -2.343 -7.568 1.00 0.00 H new ATOM 0 HG22 VAL A 847 6.944 -2.441 -5.794 1.00 0.00 H new ATOM 0 HG23 VAL A 847 8.086 -3.484 -6.675 1.00 0.00 H new ATOM 482 N MET A 848 6.978 -4.076 -3.594 1.00 0.00 N ATOM 483 CA MET A 848 6.947 -3.319 -2.355 1.00 0.00 C ATOM 484 C MET A 848 8.196 -2.457 -2.251 1.00 0.00 C ATOM 485 O MET A 848 9.278 -2.967 -1.938 1.00 0.00 O ATOM 486 CB MET A 848 6.875 -4.266 -1.141 1.00 0.00 C ATOM 487 CG MET A 848 6.405 -5.660 -1.584 1.00 0.00 C ATOM 488 SD MET A 848 7.715 -6.467 -2.543 1.00 0.00 S ATOM 489 CE MET A 848 6.674 -7.691 -3.376 1.00 0.00 C ATOM 0 H MET A 848 7.900 -4.435 -3.844 1.00 0.00 H new ATOM 0 HA MET A 848 6.060 -2.685 -2.358 1.00 0.00 H new ATOM 0 HB2 MET A 848 7.854 -4.338 -0.668 1.00 0.00 H new ATOM 0 HB3 MET A 848 6.189 -3.863 -0.396 1.00 0.00 H new ATOM 0 HG2 MET A 848 6.154 -6.264 -0.712 1.00 0.00 H new ATOM 0 HG3 MET A 848 5.500 -5.576 -2.185 1.00 0.00 H new ATOM 0 HE1 MET A 848 7.039 -7.849 -4.391 1.00 0.00 H new ATOM 0 HE2 MET A 848 6.708 -8.632 -2.827 1.00 0.00 H new ATOM 0 HE3 MET A 848 5.646 -7.330 -3.413 1.00 0.00 H new ATOM 499 N GLU A 849 8.062 -1.167 -2.522 1.00 0.00 N ATOM 500 CA GLU A 849 9.207 -0.268 -2.452 1.00 0.00 C ATOM 501 C GLU A 849 8.789 1.198 -2.570 1.00 0.00 C ATOM 502 O GLU A 849 7.604 1.531 -2.518 1.00 0.00 O ATOM 503 CB GLU A 849 10.236 -0.621 -3.537 1.00 0.00 C ATOM 504 CG GLU A 849 11.567 -0.993 -2.876 1.00 0.00 C ATOM 505 CD GLU A 849 12.136 0.209 -2.152 1.00 0.00 C ATOM 506 OE1 GLU A 849 12.227 1.244 -2.764 1.00 0.00 O ATOM 507 OE2 GLU A 849 12.470 0.080 -0.997 1.00 0.00 O ATOM 0 H GLU A 849 7.184 -0.722 -2.789 1.00 0.00 H new ATOM 0 HA GLU A 849 9.666 -0.400 -1.472 1.00 0.00 H new ATOM 0 HB2 GLU A 849 9.873 -1.452 -4.141 1.00 0.00 H new ATOM 0 HB3 GLU A 849 10.376 0.225 -4.210 1.00 0.00 H new ATOM 0 HG2 GLU A 849 11.418 -1.814 -2.175 1.00 0.00 H new ATOM 0 HG3 GLU A 849 12.273 -1.342 -3.630 1.00 0.00 H new ATOM 510 N ASP A 850 9.788 2.067 -2.690 1.00 0.00 N ATOM 511 CA ASP A 850 9.568 3.509 -2.769 1.00 0.00 C ATOM 512 C ASP A 850 8.719 3.883 -3.973 1.00 0.00 C ATOM 513 O ASP A 850 7.787 4.675 -3.860 1.00 0.00 O ATOM 514 CB ASP A 850 10.914 4.242 -2.857 1.00 0.00 C ATOM 515 CG ASP A 850 11.095 5.144 -1.666 1.00 0.00 C ATOM 516 OD1 ASP A 850 11.524 4.661 -0.639 1.00 0.00 O ATOM 517 OD2 ASP A 850 10.800 6.313 -1.784 1.00 0.00 O ATOM 0 H ASP A 850 10.770 1.794 -2.735 1.00 0.00 H new ATOM 0 HA ASP A 850 9.036 3.808 -1.866 1.00 0.00 H new ATOM 0 HB2 ASP A 850 11.728 3.518 -2.901 1.00 0.00 H new ATOM 0 HB3 ASP A 850 10.958 4.827 -3.775 1.00 0.00 H new ATOM 520 N GLN A 851 9.091 3.360 -5.132 1.00 0.00 N ATOM 521 CA GLN A 851 8.408 3.700 -6.380 1.00 0.00 C ATOM 522 C GLN A 851 6.893 3.614 -6.226 1.00 0.00 C ATOM 523 O GLN A 851 6.173 4.532 -6.614 1.00 0.00 O ATOM 524 CB GLN A 851 8.878 2.784 -7.515 1.00 0.00 C ATOM 525 CG GLN A 851 10.411 2.685 -7.498 1.00 0.00 C ATOM 526 CD GLN A 851 10.916 2.039 -8.784 1.00 0.00 C ATOM 527 OE1 GLN A 851 12.117 2.079 -9.067 1.00 0.00 O ATOM 528 NE2 GLN A 851 10.081 1.453 -9.586 1.00 0.00 N ATOM 0 H GLN A 851 9.861 2.699 -5.238 1.00 0.00 H new ATOM 0 HA GLN A 851 8.663 4.730 -6.628 1.00 0.00 H new ATOM 0 HB2 GLN A 851 8.439 1.793 -7.401 1.00 0.00 H new ATOM 0 HB3 GLN A 851 8.540 3.175 -8.475 1.00 0.00 H new ATOM 0 HG2 GLN A 851 10.845 3.679 -7.388 1.00 0.00 H new ATOM 0 HG3 GLN A 851 10.734 2.099 -6.638 1.00 0.00 H new ATOM 0 HE21 GLN A 851 9.088 1.419 -9.353 1.00 0.00 H new ATOM 0 HE22 GLN A 851 10.417 1.026 -10.449 1.00 0.00 H new ATOM 537 N ASP A 852 6.419 2.528 -5.643 1.00 0.00 N ATOM 538 CA ASP A 852 4.984 2.352 -5.428 1.00 0.00 C ATOM 539 C ASP A 852 4.442 3.493 -4.589 1.00 0.00 C ATOM 540 O ASP A 852 3.531 4.219 -5.003 1.00 0.00 O ATOM 541 CB ASP A 852 4.703 1.015 -4.723 1.00 0.00 C ATOM 542 CG ASP A 852 5.708 -0.034 -5.164 1.00 0.00 C ATOM 543 OD1 ASP A 852 5.895 -0.182 -6.361 1.00 0.00 O ATOM 544 OD2 ASP A 852 6.292 -0.663 -4.306 1.00 0.00 O ATOM 0 H ASP A 852 6.997 1.757 -5.310 1.00 0.00 H new ATOM 0 HA ASP A 852 4.488 2.348 -6.399 1.00 0.00 H new ATOM 0 HB2 ASP A 852 4.756 1.148 -3.642 1.00 0.00 H new ATOM 0 HB3 ASP A 852 3.692 0.680 -4.954 1.00 0.00 H new ATOM 547 N LEU A 853 5.032 3.678 -3.426 1.00 0.00 N ATOM 548 CA LEU A 853 4.626 4.754 -2.542 1.00 0.00 C ATOM 549 C LEU A 853 4.741 6.080 -3.274 1.00 0.00 C ATOM 550 O LEU A 853 3.912 6.981 -3.100 1.00 0.00 O ATOM 551 CB LEU A 853 5.505 4.768 -1.290 1.00 0.00 C ATOM 552 CG LEU A 853 5.541 3.362 -0.667 1.00 0.00 C ATOM 553 CD1 LEU A 853 6.810 3.204 0.169 1.00 0.00 C ATOM 554 CD2 LEU A 853 4.310 3.159 0.224 1.00 0.00 C ATOM 0 H LEU A 853 5.793 3.099 -3.070 1.00 0.00 H new ATOM 0 HA LEU A 853 3.591 4.598 -2.238 1.00 0.00 H new ATOM 0 HB2 LEU A 853 6.515 5.089 -1.546 1.00 0.00 H new ATOM 0 HB3 LEU A 853 5.116 5.486 -0.568 1.00 0.00 H new ATOM 0 HG LEU A 853 5.536 2.616 -1.462 1.00 0.00 H new ATOM 0 HD11 LEU A 853 6.834 2.207 0.610 1.00 0.00 H new ATOM 0 HD12 LEU A 853 7.684 3.340 -0.467 1.00 0.00 H new ATOM 0 HD13 LEU A 853 6.819 3.952 0.962 1.00 0.00 H new ATOM 0 HD21 LEU A 853 4.339 2.162 0.663 1.00 0.00 H new ATOM 0 HD22 LEU A 853 4.309 3.906 1.018 1.00 0.00 H new ATOM 0 HD23 LEU A 853 3.406 3.265 -0.375 1.00 0.00 H new ATOM 566 N LEU A 854 5.748 6.171 -4.128 1.00 0.00 N ATOM 567 CA LEU A 854 5.956 7.355 -4.940 1.00 0.00 C ATOM 568 C LEU A 854 4.796 7.526 -5.903 1.00 0.00 C ATOM 569 O LEU A 854 4.227 8.611 -6.014 1.00 0.00 O ATOM 570 CB LEU A 854 7.272 7.246 -5.726 1.00 0.00 C ATOM 571 CG LEU A 854 8.347 8.112 -5.062 1.00 0.00 C ATOM 572 CD1 LEU A 854 8.734 7.514 -3.710 1.00 0.00 C ATOM 573 CD2 LEU A 854 9.585 8.172 -5.962 1.00 0.00 C ATOM 0 H LEU A 854 6.437 5.433 -4.276 1.00 0.00 H new ATOM 0 HA LEU A 854 6.014 8.223 -4.283 1.00 0.00 H new ATOM 0 HB2 LEU A 854 7.600 6.207 -5.762 1.00 0.00 H new ATOM 0 HB3 LEU A 854 7.118 7.567 -6.756 1.00 0.00 H new ATOM 0 HG LEU A 854 7.953 9.117 -4.913 1.00 0.00 H new ATOM 0 HD11 LEU A 854 9.499 8.135 -3.243 1.00 0.00 H new ATOM 0 HD12 LEU A 854 7.856 7.474 -3.065 1.00 0.00 H new ATOM 0 HD13 LEU A 854 9.124 6.507 -3.856 1.00 0.00 H new ATOM 0 HD21 LEU A 854 10.349 8.788 -5.489 1.00 0.00 H new ATOM 0 HD22 LEU A 854 9.974 7.165 -6.114 1.00 0.00 H new ATOM 0 HD23 LEU A 854 9.314 8.605 -6.925 1.00 0.00 H new ATOM 585 N GLU A 855 4.431 6.441 -6.582 1.00 0.00 N ATOM 586 CA GLU A 855 3.315 6.472 -7.520 1.00 0.00 C ATOM 587 C GLU A 855 2.108 7.148 -6.882 1.00 0.00 C ATOM 588 O GLU A 855 1.510 8.058 -7.467 1.00 0.00 O ATOM 589 CB GLU A 855 2.945 5.050 -7.962 1.00 0.00 C ATOM 590 CG GLU A 855 3.933 4.562 -9.032 1.00 0.00 C ATOM 591 CD GLU A 855 3.341 3.388 -9.789 1.00 0.00 C ATOM 592 OE1 GLU A 855 2.283 3.550 -10.354 1.00 0.00 O ATOM 593 OE2 GLU A 855 3.958 2.347 -9.803 1.00 0.00 O ATOM 0 H GLU A 855 4.890 5.534 -6.500 1.00 0.00 H new ATOM 0 HA GLU A 855 3.619 7.043 -8.397 1.00 0.00 H new ATOM 0 HB2 GLU A 855 2.962 4.377 -7.105 1.00 0.00 H new ATOM 0 HB3 GLU A 855 1.930 5.035 -8.358 1.00 0.00 H new ATOM 0 HG2 GLU A 855 4.162 5.373 -9.724 1.00 0.00 H new ATOM 0 HG3 GLU A 855 4.872 4.267 -8.564 1.00 0.00 H new ATOM 596 N ILE A 856 1.770 6.723 -5.669 1.00 0.00 N ATOM 597 CA ILE A 856 0.646 7.329 -4.950 1.00 0.00 C ATOM 598 C ILE A 856 1.099 8.562 -4.177 1.00 0.00 C ATOM 599 O ILE A 856 0.306 9.195 -3.479 1.00 0.00 O ATOM 600 CB ILE A 856 -0.047 6.326 -3.997 1.00 0.00 C ATOM 601 CG1 ILE A 856 0.890 5.146 -3.650 1.00 0.00 C ATOM 602 CG2 ILE A 856 -1.313 5.791 -4.664 1.00 0.00 C ATOM 603 CD1 ILE A 856 0.685 3.999 -4.651 1.00 0.00 C ATOM 0 H ILE A 856 2.247 5.974 -5.167 1.00 0.00 H new ATOM 0 HA ILE A 856 -0.085 7.629 -5.700 1.00 0.00 H new ATOM 0 HB ILE A 856 -0.298 6.845 -3.072 1.00 0.00 H new ATOM 0 HG12 ILE A 856 1.928 5.477 -3.672 1.00 0.00 H new ATOM 0 HG13 ILE A 856 0.688 4.796 -2.638 1.00 0.00 H new ATOM 0 HG21 ILE A 856 -1.805 5.084 -3.996 1.00 0.00 H new ATOM 0 HG22 ILE A 856 -1.989 6.619 -4.878 1.00 0.00 H new ATOM 0 HG23 ILE A 856 -1.049 5.288 -5.595 1.00 0.00 H new ATOM 0 HD11 ILE A 856 1.349 3.173 -4.398 1.00 0.00 H new ATOM 0 HD12 ILE A 856 -0.350 3.659 -4.608 1.00 0.00 H new ATOM 0 HD13 ILE A 856 0.910 4.350 -5.658 1.00 0.00 H new ATOM 614 N GLY A 857 2.368 8.909 -4.323 1.00 0.00 N ATOM 615 CA GLY A 857 2.925 10.080 -3.652 1.00 0.00 C ATOM 616 C GLY A 857 2.668 10.029 -2.156 1.00 0.00 C ATOM 617 O GLY A 857 2.297 11.034 -1.544 1.00 0.00 O ATOM 0 H GLY A 857 3.035 8.397 -4.901 1.00 0.00 H new ATOM 0 HA2 GLY A 857 3.998 10.133 -3.838 1.00 0.00 H new ATOM 0 HA3 GLY A 857 2.484 10.985 -4.069 1.00 0.00 H new ATOM 621 N ILE A 858 2.859 8.862 -1.563 1.00 0.00 N ATOM 622 CA ILE A 858 2.642 8.701 -0.130 1.00 0.00 C ATOM 623 C ILE A 858 3.627 9.569 0.661 1.00 0.00 C ATOM 624 O ILE A 858 4.700 9.112 1.050 1.00 0.00 O ATOM 625 CB ILE A 858 2.791 7.222 0.269 1.00 0.00 C ATOM 626 CG1 ILE A 858 1.908 6.343 -0.637 1.00 0.00 C ATOM 627 CG2 ILE A 858 2.367 7.029 1.730 1.00 0.00 C ATOM 628 CD1 ILE A 858 0.432 6.517 -0.257 1.00 0.00 C ATOM 0 H ILE A 858 3.162 8.016 -2.046 1.00 0.00 H new ATOM 0 HA ILE A 858 1.629 9.025 0.107 1.00 0.00 H new ATOM 0 HB ILE A 858 3.835 6.930 0.153 1.00 0.00 H new ATOM 0 HG12 ILE A 858 2.058 6.617 -1.681 1.00 0.00 H new ATOM 0 HG13 ILE A 858 2.197 5.297 -0.537 1.00 0.00 H new ATOM 0 HG21 ILE A 858 2.475 5.980 2.005 1.00 0.00 H new ATOM 0 HG22 ILE A 858 2.998 7.640 2.376 1.00 0.00 H new ATOM 0 HG23 ILE A 858 1.326 7.330 1.850 1.00 0.00 H new ATOM 0 HD11 ILE A 858 -0.186 5.892 -0.902 1.00 0.00 H new ATOM 0 HD12 ILE A 858 0.286 6.221 0.782 1.00 0.00 H new ATOM 0 HD13 ILE A 858 0.145 7.561 -0.381 1.00 0.00 H new ATOM 639 N LEU A 859 3.260 10.830 0.869 1.00 0.00 N ATOM 640 CA LEU A 859 4.117 11.773 1.593 1.00 0.00 C ATOM 641 C LEU A 859 4.476 11.241 2.974 1.00 0.00 C ATOM 642 O LEU A 859 5.598 11.423 3.449 1.00 0.00 O ATOM 643 CB LEU A 859 3.419 13.131 1.743 1.00 0.00 C ATOM 644 CG LEU A 859 2.781 13.547 0.410 1.00 0.00 C ATOM 645 CD1 LEU A 859 1.266 13.327 0.467 1.00 0.00 C ATOM 646 CD2 LEU A 859 3.071 15.027 0.145 1.00 0.00 C ATOM 0 H LEU A 859 2.376 11.226 0.548 1.00 0.00 H new ATOM 0 HA LEU A 859 5.031 11.895 1.012 1.00 0.00 H new ATOM 0 HB2 LEU A 859 2.655 13.072 2.518 1.00 0.00 H new ATOM 0 HB3 LEU A 859 4.139 13.885 2.062 1.00 0.00 H new ATOM 0 HG LEU A 859 3.202 12.942 -0.393 1.00 0.00 H new ATOM 0 HD11 LEU A 859 0.819 13.624 -0.482 1.00 0.00 H new ATOM 0 HD12 LEU A 859 1.058 12.273 0.652 1.00 0.00 H new ATOM 0 HD13 LEU A 859 0.841 13.927 1.272 1.00 0.00 H new ATOM 0 HD21 LEU A 859 2.618 15.323 -0.801 1.00 0.00 H new ATOM 0 HD22 LEU A 859 2.653 15.630 0.951 1.00 0.00 H new ATOM 0 HD23 LEU A 859 4.149 15.184 0.096 1.00 0.00 H new ATOM 658 N ASN A 860 3.506 10.630 3.633 1.00 0.00 N ATOM 659 CA ASN A 860 3.719 10.116 4.984 1.00 0.00 C ATOM 660 C ASN A 860 4.719 8.967 4.984 1.00 0.00 C ATOM 661 O ASN A 860 4.338 7.792 4.932 1.00 0.00 O ATOM 662 CB ASN A 860 2.392 9.673 5.639 1.00 0.00 C ATOM 663 CG ASN A 860 1.251 9.687 4.626 1.00 0.00 C ATOM 664 OD1 ASN A 860 1.011 8.692 3.938 1.00 0.00 O ATOM 665 ND2 ASN A 860 0.529 10.758 4.486 1.00 0.00 N ATOM 0 H ASN A 860 2.568 10.476 3.262 1.00 0.00 H new ATOM 0 HA ASN A 860 4.132 10.932 5.577 1.00 0.00 H new ATOM 0 HB2 ASN A 860 2.503 8.671 6.053 1.00 0.00 H new ATOM 0 HB3 ASN A 860 2.153 10.336 6.470 1.00 0.00 H new ATOM 0 HD21 ASN A 860 -0.234 10.774 3.809 1.00 0.00 H new ATOM 0 HD22 ASN A 860 0.725 11.583 5.053 1.00 0.00 H new ATOM 672 N SER A 861 5.997 9.311 5.054 1.00 0.00 N ATOM 673 CA SER A 861 7.064 8.316 5.077 1.00 0.00 C ATOM 674 C SER A 861 6.742 7.205 6.073 1.00 0.00 C ATOM 675 O SER A 861 6.926 6.019 5.783 1.00 0.00 O ATOM 676 CB SER A 861 8.388 8.985 5.441 1.00 0.00 C ATOM 677 OG SER A 861 8.342 10.362 5.049 1.00 0.00 O ATOM 0 H SER A 861 6.323 10.277 5.096 1.00 0.00 H new ATOM 0 HA SER A 861 7.149 7.872 4.085 1.00 0.00 H new ATOM 0 HB2 SER A 861 8.567 8.905 6.513 1.00 0.00 H new ATOM 0 HB3 SER A 861 9.214 8.479 4.941 1.00 0.00 H new ATOM 0 HG SER A 861 9.189 10.797 5.282 1.00 0.00 H new ATOM 683 N GLY A 862 6.230 7.588 7.231 1.00 0.00 N ATOM 684 CA GLY A 862 5.853 6.611 8.236 1.00 0.00 C ATOM 685 C GLY A 862 4.851 5.628 7.654 1.00 0.00 C ATOM 686 O GLY A 862 5.060 4.410 7.695 1.00 0.00 O ATOM 0 H GLY A 862 6.067 8.559 7.496 1.00 0.00 H new ATOM 0 HA2 GLY A 862 6.737 6.078 8.586 1.00 0.00 H new ATOM 0 HA3 GLY A 862 5.421 7.115 9.101 1.00 0.00 H new ATOM 690 N HIS A 863 3.785 6.162 7.062 1.00 0.00 N ATOM 691 CA HIS A 863 2.781 5.324 6.428 1.00 0.00 C ATOM 692 C HIS A 863 3.426 4.464 5.358 1.00 0.00 C ATOM 693 O HIS A 863 3.125 3.282 5.240 1.00 0.00 O ATOM 694 CB HIS A 863 1.662 6.174 5.809 1.00 0.00 C ATOM 695 CG HIS A 863 0.807 6.772 6.902 1.00 0.00 C ATOM 696 ND1 HIS A 863 -0.304 7.558 6.627 1.00 0.00 N ATOM 697 CD2 HIS A 863 0.885 6.703 8.273 1.00 0.00 C ATOM 698 CE1 HIS A 863 -0.843 7.925 7.806 1.00 0.00 C ATOM 699 NE2 HIS A 863 -0.157 7.430 8.841 1.00 0.00 N ATOM 0 H HIS A 863 3.599 7.163 7.010 1.00 0.00 H new ATOM 0 HA HIS A 863 2.341 4.684 7.192 1.00 0.00 H new ATOM 0 HB2 HIS A 863 2.092 6.967 5.197 1.00 0.00 H new ATOM 0 HB3 HIS A 863 1.048 5.559 5.150 1.00 0.00 H new ATOM 0 HD1 HIS A 863 -0.649 7.811 5.701 1.00 0.00 H new ATOM 0 HD2 HIS A 863 1.641 6.165 8.826 1.00 0.00 H new ATOM 0 HE1 HIS A 863 -1.723 8.544 7.903 1.00 0.00 H new ATOM 704 N ARG A 864 4.345 5.056 4.598 1.00 0.00 N ATOM 705 CA ARG A 864 5.052 4.310 3.562 1.00 0.00 C ATOM 706 C ARG A 864 5.646 3.045 4.157 1.00 0.00 C ATOM 707 O ARG A 864 5.353 1.934 3.708 1.00 0.00 O ATOM 708 CB ARG A 864 6.178 5.154 2.953 1.00 0.00 C ATOM 709 CG ARG A 864 5.595 6.355 2.200 1.00 0.00 C ATOM 710 CD ARG A 864 6.691 7.012 1.341 1.00 0.00 C ATOM 711 NE ARG A 864 8.006 6.448 1.667 1.00 0.00 N ATOM 712 CZ ARG A 864 8.946 6.266 0.740 1.00 0.00 C ATOM 713 NH1 ARG A 864 8.763 6.707 -0.476 1.00 0.00 N ATOM 714 NH2 ARG A 864 10.060 5.678 1.060 1.00 0.00 N ATOM 0 H ARG A 864 4.614 6.037 4.678 1.00 0.00 H new ATOM 0 HA ARG A 864 4.339 4.055 2.778 1.00 0.00 H new ATOM 0 HB2 ARG A 864 6.849 5.500 3.740 1.00 0.00 H new ATOM 0 HB3 ARG A 864 6.772 4.544 2.273 1.00 0.00 H new ATOM 0 HG2 ARG A 864 4.768 6.033 1.567 1.00 0.00 H new ATOM 0 HG3 ARG A 864 5.192 7.079 2.908 1.00 0.00 H new ATOM 0 HD2 ARG A 864 6.474 6.858 0.284 1.00 0.00 H new ATOM 0 HD3 ARG A 864 6.698 8.089 1.511 1.00 0.00 H new ATOM 0 HE ARG A 864 8.207 6.187 2.633 1.00 0.00 H new ATOM 0 HH11 ARG A 864 7.899 7.192 -0.718 1.00 0.00 H new ATOM 0 HH12 ARG A 864 9.484 6.566 -1.183 1.00 0.00 H new ATOM 0 HH21 ARG A 864 10.211 5.358 2.017 1.00 0.00 H new ATOM 0 HH22 ARG A 864 10.783 5.536 0.354 1.00 0.00 H new ATOM 717 N GLN A 865 6.459 3.221 5.188 1.00 0.00 N ATOM 718 CA GLN A 865 7.074 2.094 5.864 1.00 0.00 C ATOM 719 C GLN A 865 6.001 1.182 6.427 1.00 0.00 C ATOM 720 O GLN A 865 6.086 -0.042 6.314 1.00 0.00 O ATOM 721 CB GLN A 865 7.992 2.583 6.989 1.00 0.00 C ATOM 722 CG GLN A 865 9.015 3.583 6.427 1.00 0.00 C ATOM 723 CD GLN A 865 10.429 3.048 6.613 1.00 0.00 C ATOM 724 OE1 GLN A 865 11.205 3.597 7.395 1.00 0.00 O ATOM 725 NE2 GLN A 865 10.811 2.000 5.948 1.00 0.00 N ATOM 0 H GLN A 865 6.706 4.133 5.573 1.00 0.00 H new ATOM 0 HA GLN A 865 7.673 1.537 5.144 1.00 0.00 H new ATOM 0 HB2 GLN A 865 7.401 3.055 7.774 1.00 0.00 H new ATOM 0 HB3 GLN A 865 8.508 1.737 7.444 1.00 0.00 H new ATOM 0 HG2 GLN A 865 8.821 3.758 5.369 1.00 0.00 H new ATOM 0 HG3 GLN A 865 8.912 4.543 6.933 1.00 0.00 H new ATOM 0 HE21 GLN A 865 10.168 1.545 5.300 1.00 0.00 H new ATOM 0 HE22 GLN A 865 11.754 1.632 6.074 1.00 0.00 H new ATOM 734 N ARG A 866 4.968 1.787 7.006 1.00 0.00 N ATOM 735 CA ARG A 866 3.862 1.023 7.561 1.00 0.00 C ATOM 736 C ARG A 866 3.236 0.156 6.475 1.00 0.00 C ATOM 737 O ARG A 866 3.082 -1.056 6.644 1.00 0.00 O ATOM 738 CB ARG A 866 2.810 1.969 8.159 1.00 0.00 C ATOM 739 CG ARG A 866 1.563 1.178 8.585 1.00 0.00 C ATOM 740 CD ARG A 866 1.953 0.088 9.590 1.00 0.00 C ATOM 741 NE ARG A 866 0.876 -0.120 10.551 1.00 0.00 N ATOM 742 CZ ARG A 866 1.031 -0.895 11.623 1.00 0.00 C ATOM 743 NH1 ARG A 866 2.175 -1.492 11.842 1.00 0.00 N ATOM 744 NH2 ARG A 866 0.040 -1.053 12.455 1.00 0.00 N ATOM 0 H ARG A 866 4.876 2.798 7.102 1.00 0.00 H new ATOM 0 HA ARG A 866 4.239 0.378 8.355 1.00 0.00 H new ATOM 0 HB2 ARG A 866 3.228 2.492 9.019 1.00 0.00 H new ATOM 0 HB3 ARG A 866 2.535 2.728 7.427 1.00 0.00 H new ATOM 0 HG2 ARG A 866 0.830 1.850 9.031 1.00 0.00 H new ATOM 0 HG3 ARG A 866 1.092 0.727 7.711 1.00 0.00 H new ATOM 0 HD2 ARG A 866 2.165 -0.843 9.064 1.00 0.00 H new ATOM 0 HD3 ARG A 866 2.866 0.374 10.112 1.00 0.00 H new ATOM 0 HE ARG A 866 -0.021 0.341 10.398 1.00 0.00 H new ATOM 0 HH11 ARG A 866 2.950 -1.364 11.191 1.00 0.00 H new ATOM 0 HH12 ARG A 866 2.292 -2.085 12.664 1.00 0.00 H new ATOM 0 HH21 ARG A 866 -0.849 -0.584 12.284 1.00 0.00 H new ATOM 0 HH22 ARG A 866 0.154 -1.646 13.277 1.00 0.00 H new ATOM 747 N ILE A 867 2.917 0.771 5.345 1.00 0.00 N ATOM 748 CA ILE A 867 2.361 0.035 4.225 1.00 0.00 C ATOM 749 C ILE A 867 3.343 -1.044 3.793 1.00 0.00 C ATOM 750 O ILE A 867 2.960 -2.194 3.564 1.00 0.00 O ATOM 751 CB ILE A 867 2.068 0.986 3.047 1.00 0.00 C ATOM 752 CG1 ILE A 867 1.040 2.049 3.482 1.00 0.00 C ATOM 753 CG2 ILE A 867 1.514 0.193 1.856 1.00 0.00 C ATOM 754 CD1 ILE A 867 -0.388 1.528 3.267 1.00 0.00 C ATOM 0 H ILE A 867 3.034 1.771 5.182 1.00 0.00 H new ATOM 0 HA ILE A 867 1.424 -0.429 4.533 1.00 0.00 H new ATOM 0 HB ILE A 867 2.994 1.477 2.749 1.00 0.00 H new ATOM 0 HG12 ILE A 867 1.189 2.300 4.532 1.00 0.00 H new ATOM 0 HG13 ILE A 867 1.190 2.965 2.911 1.00 0.00 H new ATOM 0 HG21 ILE A 867 1.310 0.873 1.029 1.00 0.00 H new ATOM 0 HG22 ILE A 867 2.246 -0.551 1.542 1.00 0.00 H new ATOM 0 HG23 ILE A 867 0.591 -0.308 2.150 1.00 0.00 H new ATOM 0 HD11 ILE A 867 -1.104 2.289 3.578 1.00 0.00 H new ATOM 0 HD12 ILE A 867 -0.537 1.300 2.212 1.00 0.00 H new ATOM 0 HD13 ILE A 867 -0.539 0.625 3.858 1.00 0.00 H new ATOM 765 N LEU A 868 4.615 -0.665 3.684 1.00 0.00 N ATOM 766 CA LEU A 868 5.651 -1.602 3.276 1.00 0.00 C ATOM 767 C LEU A 868 5.691 -2.802 4.209 1.00 0.00 C ATOM 768 O LEU A 868 5.565 -3.944 3.767 1.00 0.00 O ATOM 769 CB LEU A 868 7.023 -0.915 3.264 1.00 0.00 C ATOM 770 CG LEU A 868 7.129 0.023 2.054 1.00 0.00 C ATOM 771 CD1 LEU A 868 8.243 1.047 2.291 1.00 0.00 C ATOM 772 CD2 LEU A 868 7.451 -0.791 0.794 1.00 0.00 C ATOM 0 H LEU A 868 4.948 0.280 3.872 1.00 0.00 H new ATOM 0 HA LEU A 868 5.414 -1.946 2.269 1.00 0.00 H new ATOM 0 HB2 LEU A 868 7.164 -0.351 4.186 1.00 0.00 H new ATOM 0 HB3 LEU A 868 7.814 -1.664 3.224 1.00 0.00 H new ATOM 0 HG LEU A 868 6.179 0.541 1.921 1.00 0.00 H new ATOM 0 HD11 LEU A 868 8.316 1.711 1.430 1.00 0.00 H new ATOM 0 HD12 LEU A 868 8.016 1.632 3.182 1.00 0.00 H new ATOM 0 HD13 LEU A 868 9.191 0.528 2.429 1.00 0.00 H new ATOM 0 HD21 LEU A 868 7.525 -0.121 -0.063 1.00 0.00 H new ATOM 0 HD22 LEU A 868 8.398 -1.313 0.930 1.00 0.00 H new ATOM 0 HD23 LEU A 868 6.658 -1.518 0.618 1.00 0.00 H new ATOM 784 N GLN A 869 5.845 -2.542 5.501 1.00 0.00 N ATOM 785 CA GLN A 869 5.889 -3.622 6.479 1.00 0.00 C ATOM 786 C GLN A 869 4.593 -4.407 6.453 1.00 0.00 C ATOM 787 O GLN A 869 4.602 -5.636 6.488 1.00 0.00 O ATOM 788 CB GLN A 869 6.166 -3.083 7.897 1.00 0.00 C ATOM 789 CG GLN A 869 5.017 -2.178 8.354 1.00 0.00 C ATOM 790 CD GLN A 869 5.168 -1.829 9.829 1.00 0.00 C ATOM 791 OE1 GLN A 869 4.174 -1.567 10.509 1.00 0.00 O ATOM 792 NE2 GLN A 869 6.346 -1.809 10.369 1.00 0.00 N ATOM 0 H GLN A 869 5.940 -1.605 5.893 1.00 0.00 H new ATOM 0 HA GLN A 869 6.709 -4.287 6.210 1.00 0.00 H new ATOM 0 HB2 GLN A 869 6.283 -3.914 8.593 1.00 0.00 H new ATOM 0 HB3 GLN A 869 7.103 -2.526 7.905 1.00 0.00 H new ATOM 0 HG2 GLN A 869 5.005 -1.266 7.758 1.00 0.00 H new ATOM 0 HG3 GLN A 869 4.063 -2.679 8.188 1.00 0.00 H new ATOM 0 HE21 GLN A 869 7.169 -2.026 9.806 1.00 0.00 H new ATOM 0 HE22 GLN A 869 6.450 -1.576 11.357 1.00 0.00 H new ATOM 801 N ALA A 870 3.479 -3.695 6.361 1.00 0.00 N ATOM 802 CA ALA A 870 2.183 -4.341 6.308 1.00 0.00 C ATOM 803 C ALA A 870 2.126 -5.265 5.112 1.00 0.00 C ATOM 804 O ALA A 870 1.775 -6.436 5.236 1.00 0.00 O ATOM 805 CB ALA A 870 1.070 -3.298 6.214 1.00 0.00 C ATOM 0 H ALA A 870 3.450 -2.676 6.322 1.00 0.00 H new ATOM 0 HA ALA A 870 2.039 -4.920 7.220 1.00 0.00 H new ATOM 0 HB1 ALA A 870 0.103 -3.800 6.175 1.00 0.00 H new ATOM 0 HB2 ALA A 870 1.106 -2.648 7.088 1.00 0.00 H new ATOM 0 HB3 ALA A 870 1.206 -2.701 5.312 1.00 0.00 H new ATOM 811 N ILE A 871 2.524 -4.748 3.959 1.00 0.00 N ATOM 812 CA ILE A 871 2.558 -5.552 2.754 1.00 0.00 C ATOM 813 C ILE A 871 3.536 -6.707 2.943 1.00 0.00 C ATOM 814 O ILE A 871 3.211 -7.863 2.667 1.00 0.00 O ATOM 815 CB ILE A 871 2.936 -4.674 1.528 1.00 0.00 C ATOM 816 CG1 ILE A 871 1.803 -4.731 0.487 1.00 0.00 C ATOM 817 CG2 ILE A 871 4.246 -5.155 0.886 1.00 0.00 C ATOM 818 CD1 ILE A 871 2.219 -3.974 -0.780 1.00 0.00 C ATOM 0 H ILE A 871 2.825 -3.781 3.836 1.00 0.00 H new ATOM 0 HA ILE A 871 1.569 -5.968 2.562 1.00 0.00 H new ATOM 0 HB ILE A 871 3.077 -3.649 1.870 1.00 0.00 H new ATOM 0 HG12 ILE A 871 1.574 -5.768 0.243 1.00 0.00 H new ATOM 0 HG13 ILE A 871 0.895 -4.293 0.901 1.00 0.00 H new ATOM 0 HG21 ILE A 871 4.486 -4.523 0.031 1.00 0.00 H new ATOM 0 HG22 ILE A 871 5.052 -5.098 1.617 1.00 0.00 H new ATOM 0 HG23 ILE A 871 4.131 -6.187 0.553 1.00 0.00 H new ATOM 0 HD11 ILE A 871 1.412 -4.019 -1.512 1.00 0.00 H new ATOM 0 HD12 ILE A 871 2.426 -2.933 -0.531 1.00 0.00 H new ATOM 0 HD13 ILE A 871 3.115 -4.431 -1.199 1.00 0.00 H new ATOM 829 N GLN A 872 4.719 -6.392 3.453 1.00 0.00 N ATOM 830 CA GLN A 872 5.726 -7.410 3.710 1.00 0.00 C ATOM 831 C GLN A 872 5.192 -8.444 4.692 1.00 0.00 C ATOM 832 O GLN A 872 5.684 -9.574 4.748 1.00 0.00 O ATOM 833 CB GLN A 872 7.001 -6.771 4.275 1.00 0.00 C ATOM 834 CG GLN A 872 7.585 -5.778 3.257 1.00 0.00 C ATOM 835 CD GLN A 872 8.899 -6.307 2.706 1.00 0.00 C ATOM 836 OE1 GLN A 872 8.990 -7.479 2.337 1.00 0.00 O ATOM 837 NE2 GLN A 872 9.929 -5.524 2.631 1.00 0.00 N ATOM 0 H GLN A 872 5.003 -5.443 3.696 1.00 0.00 H new ATOM 0 HA GLN A 872 5.965 -7.903 2.767 1.00 0.00 H new ATOM 0 HB2 GLN A 872 6.777 -6.257 5.210 1.00 0.00 H new ATOM 0 HB3 GLN A 872 7.735 -7.544 4.504 1.00 0.00 H new ATOM 0 HG2 GLN A 872 6.877 -5.621 2.443 1.00 0.00 H new ATOM 0 HG3 GLN A 872 7.744 -4.810 3.732 1.00 0.00 H new ATOM 0 HE21 GLN A 872 9.855 -4.554 2.936 1.00 0.00 H new ATOM 0 HE22 GLN A 872 10.813 -5.878 2.267 1.00 0.00 H new ATOM 846 N LEU A 873 4.193 -8.055 5.469 1.00 0.00 N ATOM 847 CA LEU A 873 3.600 -8.950 6.456 1.00 0.00 C ATOM 848 C LEU A 873 2.494 -9.797 5.834 1.00 0.00 C ATOM 849 O LEU A 873 1.917 -10.665 6.500 1.00 0.00 O ATOM 850 CB LEU A 873 3.037 -8.145 7.640 1.00 0.00 C ATOM 851 CG LEU A 873 3.863 -8.414 8.910 1.00 0.00 C ATOM 852 CD1 LEU A 873 3.677 -9.868 9.352 1.00 0.00 C ATOM 853 CD2 LEU A 873 5.350 -8.148 8.637 1.00 0.00 C ATOM 0 H LEU A 873 3.774 -7.125 5.437 1.00 0.00 H new ATOM 0 HA LEU A 873 4.384 -9.616 6.817 1.00 0.00 H new ATOM 0 HB2 LEU A 873 3.054 -7.081 7.406 1.00 0.00 H new ATOM 0 HB3 LEU A 873 1.995 -8.417 7.811 1.00 0.00 H new ATOM 0 HG LEU A 873 3.519 -7.748 9.701 1.00 0.00 H new ATOM 0 HD11 LEU A 873 4.264 -10.053 10.252 1.00 0.00 H new ATOM 0 HD12 LEU A 873 2.623 -10.053 9.562 1.00 0.00 H new ATOM 0 HD13 LEU A 873 4.011 -10.535 8.557 1.00 0.00 H new ATOM 0 HD21 LEU A 873 5.926 -8.341 9.542 1.00 0.00 H new ATOM 0 HD22 LEU A 873 5.697 -8.805 7.839 1.00 0.00 H new ATOM 0 HD23 LEU A 873 5.485 -7.109 8.336 1.00 0.00 H new ATOM 865 N LEU A 874 2.182 -9.540 4.569 1.00 0.00 N ATOM 866 CA LEU A 874 1.130 -10.293 3.891 1.00 0.00 C ATOM 867 C LEU A 874 1.606 -11.698 3.509 1.00 0.00 C ATOM 868 O LEU A 874 0.919 -12.679 3.787 1.00 0.00 O ATOM 869 CB LEU A 874 0.626 -9.543 2.651 1.00 0.00 C ATOM 870 CG LEU A 874 0.032 -8.195 3.066 1.00 0.00 C ATOM 871 CD1 LEU A 874 -0.258 -7.371 1.821 1.00 0.00 C ATOM 872 CD2 LEU A 874 -1.272 -8.418 3.838 1.00 0.00 C ATOM 0 H LEU A 874 2.634 -8.827 3.997 1.00 0.00 H new ATOM 0 HA LEU A 874 0.301 -10.396 4.591 1.00 0.00 H new ATOM 0 HB2 LEU A 874 1.446 -9.389 1.950 1.00 0.00 H new ATOM 0 HB3 LEU A 874 -0.127 -10.139 2.135 1.00 0.00 H new ATOM 0 HG LEU A 874 0.743 -7.668 3.703 1.00 0.00 H new ATOM 0 HD11 LEU A 874 -0.681 -6.410 2.112 1.00 0.00 H new ATOM 0 HD12 LEU A 874 0.668 -7.208 1.269 1.00 0.00 H new ATOM 0 HD13 LEU A 874 -0.968 -7.904 1.189 1.00 0.00 H new ATOM 0 HD21 LEU A 874 -1.691 -7.455 4.131 1.00 0.00 H new ATOM 0 HD22 LEU A 874 -1.985 -8.946 3.204 1.00 0.00 H new ATOM 0 HD23 LEU A 874 -1.070 -9.012 4.729 1.00 0.00 H new ATOM 884 N PRO A 875 2.764 -11.818 2.877 1.00 0.00 N ATOM 885 CA PRO A 875 3.319 -13.144 2.470 1.00 0.00 C ATOM 886 C PRO A 875 3.248 -14.162 3.609 1.00 0.00 C ATOM 887 O PRO A 875 4.102 -14.164 4.507 1.00 0.00 O ATOM 888 CB PRO A 875 4.776 -12.834 2.114 1.00 0.00 C ATOM 889 CG PRO A 875 4.781 -11.398 1.704 1.00 0.00 C ATOM 890 CD PRO A 875 3.659 -10.710 2.487 1.00 0.00 C ATOM 0 HA PRO A 875 2.760 -13.589 1.647 1.00 0.00 H new ATOM 0 HB2 PRO A 875 5.434 -13.003 2.966 1.00 0.00 H new ATOM 0 HB3 PRO A 875 5.129 -13.475 1.307 1.00 0.00 H new ATOM 0 HG2 PRO A 875 5.744 -10.937 1.923 1.00 0.00 H new ATOM 0 HG3 PRO A 875 4.618 -11.302 0.630 1.00 0.00 H new ATOM 0 HD2 PRO A 875 4.046 -10.184 3.359 1.00 0.00 H new ATOM 0 HD3 PRO A 875 3.139 -9.973 1.875 1.00 0.00 H new ATOM 898 N LYS A 876 2.232 -15.017 3.563 1.00 0.00 N ATOM 899 CA LYS A 876 2.038 -16.044 4.581 1.00 0.00 C ATOM 900 C LYS A 876 1.446 -17.305 3.959 1.00 0.00 C ATOM 901 O LYS A 876 1.461 -18.322 4.610 1.00 0.00 O ATOM 902 CB LYS A 876 1.105 -15.531 5.681 1.00 0.00 C ATOM 903 CG LYS A 876 1.804 -14.428 6.489 1.00 0.00 C ATOM 904 CD LYS A 876 1.258 -14.416 7.923 1.00 0.00 C ATOM 905 CE LYS A 876 1.333 -12.994 8.493 1.00 0.00 C ATOM 906 NZ LYS A 876 0.441 -12.097 7.708 1.00 0.00 N ATOM 0 H LYS A 876 1.526 -15.019 2.827 1.00 0.00 H new ATOM 0 HA LYS A 876 3.009 -16.283 5.015 1.00 0.00 H new ATOM 0 HB2 LYS A 876 0.187 -15.144 5.239 1.00 0.00 H new ATOM 0 HB3 LYS A 876 0.820 -16.351 6.340 1.00 0.00 H new ATOM 0 HG2 LYS A 876 2.881 -14.598 6.500 1.00 0.00 H new ATOM 0 HG3 LYS A 876 1.640 -13.459 6.018 1.00 0.00 H new ATOM 0 HD2 LYS A 876 0.226 -14.768 7.933 1.00 0.00 H new ATOM 0 HD3 LYS A 876 1.834 -15.099 8.547 1.00 0.00 H new ATOM 0 HE2 LYS A 876 1.034 -12.995 9.541 1.00 0.00 H new ATOM 0 HE3 LYS A 876 2.359 -12.629 8.454 1.00 0.00 H new ATOM 0 HZ1 LYS A 876 1.012 -11.531 7.048 1.00 0.00 H new ATOM 0 HZ2 LYS A 876 -0.242 -12.669 7.172 1.00 0.00 H new ATOM 0 HZ3 LYS A 876 -0.071 -11.464 8.355 1.00 0.00 H new TER 909 LYS A 876