USER MOD reduce.3.24.130724 H: found=0, std=0, add=493, rem=0, adj=9 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 869 GLN : amide:sc= 0.338 K(o=-0.0074,f=-0.7) USER MOD Set 1.2: A 872 GLN : amide:sc= -0.346! K(o=-0.0074!,f=-1.5) USER MOD Set 2.1: A 860 ASN : amide:sc= -6.67! C(o=-13!,f=-13!) USER MOD Set 2.2: A 863 HIS : no HD1:sc= -6.56! K(o=-13!,f=-15) USER MOD Set 3.1: A 841 GLN : amide:sc= -2.13! C(o=-5.2!,f=-5!) USER MOD Set 3.2: A 845 SER OG : rot 80:sc= -1.61! USER MOD Set 3.3: A 876 LYS NZ :NH3+ 177:sc= -1.49 (180deg=-1.45) USER MOD Single : A 814 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 815 THR OG1 : rot 180:sc= 0.0831 USER MOD Single : A 818 GLN : amide:sc= -0.149! C(o=-0.15!,f=-7.4!) USER MOD Single : A 822 SER OG : rot 78:sc= 0.907 USER MOD Single : A 827 GLN : amide:sc= -0.151 X(o=-0.15,f=-0.15) USER MOD Single : A 828 TYR OH : rot -100:sc= -4.19! USER MOD Single : A 830 ASN : amide:sc= 0.82 K(o=0.82,f=-0.26) USER MOD Single : A 831 HIS : no HE2:sc= -1.02 K(o=-1,f=-9.7!) USER MOD Single : A 833 MET CE :methyl 160:sc= -0.311 (180deg=-2.19) USER MOD Single : A 835 ASN : amide:sc= 0.52 K(o=0.52,f=-2.9!) USER MOD Single : A 839 ASN : amide:sc= -6.19! C(o=-6.2!,f=-8.9!) USER MOD Single : A 843 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 846 ASN : amide:sc= -2.65 K(o=-2.6,f=-5.7!) USER MOD Single : A 848 MET CE :methyl -111:sc= -0.0151 (180deg=-0.315) USER MOD Single : A 851 GLN : amide:sc= -0.116! X(o=-0.12!,f=-0.34) USER MOD Single : A 861 SER OG : rot 170:sc= 0.139! USER MOD Single : A 865 GLN : amide:sc= -0.963 K(o=-0.96,f=-6.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 814 -9.385 -10.482 -0.155 1.00 0.00 N ATOM 2 CA GLN A 814 -10.322 -9.341 -0.337 1.00 0.00 C ATOM 3 C GLN A 814 -9.532 -8.117 -0.778 1.00 0.00 C ATOM 4 O GLN A 814 -8.309 -8.167 -0.894 1.00 0.00 O ATOM 5 CB GLN A 814 -11.058 -9.048 0.980 1.00 0.00 C ATOM 6 CG GLN A 814 -12.163 -10.092 1.203 1.00 0.00 C ATOM 7 CD GLN A 814 -13.341 -9.452 1.927 1.00 0.00 C ATOM 8 OE1 GLN A 814 -14.414 -9.287 1.346 1.00 0.00 O ATOM 9 NE2 GLN A 814 -13.207 -9.078 3.160 1.00 0.00 N ATOM 0 HA GLN A 814 -11.061 -9.592 -1.098 1.00 0.00 H new ATOM 0 HB2 GLN A 814 -10.354 -9.067 1.812 1.00 0.00 H new ATOM 0 HB3 GLN A 814 -11.491 -8.048 0.951 1.00 0.00 H new ATOM 0 HG2 GLN A 814 -12.490 -10.498 0.246 1.00 0.00 H new ATOM 0 HG3 GLN A 814 -11.775 -10.926 1.788 1.00 0.00 H new ATOM 0 HE21 GLN A 814 -12.318 -9.215 3.641 1.00 0.00 H new ATOM 0 HE22 GLN A 814 -13.991 -8.647 3.650 1.00 0.00 H new ATOM 17 N THR A 815 -10.239 -7.027 -1.028 1.00 0.00 N ATOM 18 CA THR A 815 -9.622 -5.789 -1.482 1.00 0.00 C ATOM 19 C THR A 815 -8.972 -5.053 -0.315 1.00 0.00 C ATOM 20 O THR A 815 -9.172 -5.419 0.842 1.00 0.00 O ATOM 21 CB THR A 815 -10.680 -4.904 -2.155 1.00 0.00 C ATOM 22 OG1 THR A 815 -11.873 -5.663 -2.331 1.00 0.00 O ATOM 23 CG2 THR A 815 -10.172 -4.439 -3.524 1.00 0.00 C ATOM 0 H THR A 815 -11.252 -6.974 -0.923 1.00 0.00 H new ATOM 0 HA THR A 815 -8.843 -6.026 -2.206 1.00 0.00 H new ATOM 0 HB THR A 815 -10.878 -4.033 -1.530 1.00 0.00 H new ATOM 0 HG1 THR A 815 -12.556 -5.105 -2.759 1.00 0.00 H new ATOM 0 HG21 THR A 815 -10.926 -3.811 -3.998 1.00 0.00 H new ATOM 0 HG22 THR A 815 -9.253 -3.868 -3.396 1.00 0.00 H new ATOM 0 HG23 THR A 815 -9.975 -5.307 -4.153 1.00 0.00 H new ATOM 30 N VAL A 816 -8.142 -4.065 -0.626 1.00 0.00 N ATOM 31 CA VAL A 816 -7.422 -3.319 0.396 1.00 0.00 C ATOM 32 C VAL A 816 -8.399 -2.583 1.330 1.00 0.00 C ATOM 33 O VAL A 816 -9.190 -3.213 2.022 1.00 0.00 O ATOM 34 CB VAL A 816 -6.451 -2.328 -0.272 1.00 0.00 C ATOM 35 CG1 VAL A 816 -5.324 -3.102 -0.965 1.00 0.00 C ATOM 36 CG2 VAL A 816 -7.201 -1.489 -1.320 1.00 0.00 C ATOM 0 H VAL A 816 -7.951 -3.762 -1.581 1.00 0.00 H new ATOM 0 HA VAL A 816 -6.849 -4.019 1.004 1.00 0.00 H new ATOM 0 HB VAL A 816 -6.033 -1.671 0.491 1.00 0.00 H new ATOM 0 HG11 VAL A 816 -4.637 -2.400 -1.437 1.00 0.00 H new ATOM 0 HG12 VAL A 816 -4.784 -3.697 -0.228 1.00 0.00 H new ATOM 0 HG13 VAL A 816 -5.748 -3.761 -1.723 1.00 0.00 H new ATOM 0 HG21 VAL A 816 -6.509 -0.790 -1.789 1.00 0.00 H new ATOM 0 HG22 VAL A 816 -7.622 -2.148 -2.080 1.00 0.00 H new ATOM 0 HG23 VAL A 816 -8.004 -0.934 -0.835 1.00 0.00 H new ATOM 46 N GLY A 817 -8.321 -1.256 1.354 1.00 0.00 N ATOM 47 CA GLY A 817 -9.191 -0.446 2.207 1.00 0.00 C ATOM 48 C GLY A 817 -9.170 -0.944 3.646 1.00 0.00 C ATOM 49 O GLY A 817 -8.384 -0.469 4.468 1.00 0.00 O ATOM 0 H GLY A 817 -7.663 -0.716 0.792 1.00 0.00 H new ATOM 0 HA2 GLY A 817 -8.869 0.595 2.175 1.00 0.00 H new ATOM 0 HA3 GLY A 817 -10.211 -0.476 1.824 1.00 0.00 H new ATOM 53 N GLN A 818 -10.008 -1.923 3.934 1.00 0.00 N ATOM 54 CA GLN A 818 -10.081 -2.505 5.265 1.00 0.00 C ATOM 55 C GLN A 818 -8.699 -2.930 5.730 1.00 0.00 C ATOM 56 O GLN A 818 -8.331 -2.724 6.886 1.00 0.00 O ATOM 57 CB GLN A 818 -11.032 -3.705 5.262 1.00 0.00 C ATOM 58 CG GLN A 818 -12.486 -3.215 5.160 1.00 0.00 C ATOM 59 CD GLN A 818 -12.757 -2.607 3.784 1.00 0.00 C ATOM 60 OE1 GLN A 818 -11.983 -2.810 2.845 1.00 0.00 O ATOM 61 NE2 GLN A 818 -13.806 -1.868 3.608 1.00 0.00 N ATOM 0 H GLN A 818 -10.653 -2.335 3.260 1.00 0.00 H new ATOM 0 HA GLN A 818 -10.465 -1.754 5.956 1.00 0.00 H new ATOM 0 HB2 GLN A 818 -10.800 -4.363 4.424 1.00 0.00 H new ATOM 0 HB3 GLN A 818 -10.898 -4.289 6.172 1.00 0.00 H new ATOM 0 HG2 GLN A 818 -13.168 -4.047 5.336 1.00 0.00 H new ATOM 0 HG3 GLN A 818 -12.680 -2.474 5.935 1.00 0.00 H new ATOM 0 HE21 GLN A 818 -14.447 -1.699 4.383 1.00 0.00 H new ATOM 0 HE22 GLN A 818 -13.991 -1.455 2.694 1.00 0.00 H new ATOM 70 N TRP A 819 -7.917 -3.481 4.815 1.00 0.00 N ATOM 71 CA TRP A 819 -6.551 -3.873 5.137 1.00 0.00 C ATOM 72 C TRP A 819 -5.786 -2.656 5.634 1.00 0.00 C ATOM 73 O TRP A 819 -5.196 -2.670 6.716 1.00 0.00 O ATOM 74 CB TRP A 819 -5.865 -4.456 3.896 1.00 0.00 C ATOM 75 CG TRP A 819 -4.418 -4.723 4.180 1.00 0.00 C ATOM 76 CD1 TRP A 819 -3.952 -5.656 5.042 1.00 0.00 C ATOM 77 CD2 TRP A 819 -3.248 -4.071 3.612 1.00 0.00 C ATOM 78 NE1 TRP A 819 -2.570 -5.616 5.036 1.00 0.00 N ATOM 79 CE2 TRP A 819 -2.090 -4.656 4.169 1.00 0.00 C ATOM 80 CE3 TRP A 819 -3.082 -3.036 2.674 1.00 0.00 C ATOM 81 CZ2 TRP A 819 -0.814 -4.234 3.810 1.00 0.00 C ATOM 82 CZ3 TRP A 819 -1.794 -2.608 2.309 1.00 0.00 C ATOM 83 CH2 TRP A 819 -0.663 -3.207 2.876 1.00 0.00 C ATOM 0 H TRP A 819 -8.199 -3.666 3.853 1.00 0.00 H new ATOM 0 HA TRP A 819 -6.565 -4.635 5.916 1.00 0.00 H new ATOM 0 HB2 TRP A 819 -6.361 -5.380 3.598 1.00 0.00 H new ATOM 0 HB3 TRP A 819 -5.957 -3.761 3.061 1.00 0.00 H new ATOM 0 HD1 TRP A 819 -4.559 -6.322 5.637 1.00 0.00 H new ATOM 0 HE1 TRP A 819 -1.978 -6.222 5.603 1.00 0.00 H new ATOM 0 HE3 TRP A 819 -3.949 -2.568 2.232 1.00 0.00 H new ATOM 0 HZ2 TRP A 819 0.055 -4.698 4.251 1.00 0.00 H new ATOM 0 HZ3 TRP A 819 -1.676 -1.813 1.587 1.00 0.00 H new ATOM 0 HH2 TRP A 819 0.325 -2.875 2.592 1.00 0.00 H new ATOM 89 N LEU A 820 -5.863 -1.581 4.860 1.00 0.00 N ATOM 90 CA LEU A 820 -5.231 -0.326 5.229 1.00 0.00 C ATOM 91 C LEU A 820 -5.770 0.141 6.568 1.00 0.00 C ATOM 92 O LEU A 820 -5.017 0.568 7.447 1.00 0.00 O ATOM 93 CB LEU A 820 -5.502 0.733 4.160 1.00 0.00 C ATOM 94 CG LEU A 820 -5.106 0.185 2.782 1.00 0.00 C ATOM 95 CD1 LEU A 820 -5.808 0.987 1.686 1.00 0.00 C ATOM 96 CD2 LEU A 820 -3.589 0.297 2.607 1.00 0.00 C ATOM 0 H LEU A 820 -6.360 -1.556 3.969 1.00 0.00 H new ATOM 0 HA LEU A 820 -4.155 -0.478 5.307 1.00 0.00 H new ATOM 0 HB2 LEU A 820 -6.557 1.007 4.164 1.00 0.00 H new ATOM 0 HB3 LEU A 820 -4.936 1.639 4.379 1.00 0.00 H new ATOM 0 HG LEU A 820 -5.406 -0.860 2.709 1.00 0.00 H new ATOM 0 HD11 LEU A 820 -5.524 0.595 0.710 1.00 0.00 H new ATOM 0 HD12 LEU A 820 -6.888 0.905 1.810 1.00 0.00 H new ATOM 0 HD13 LEU A 820 -5.513 2.034 1.756 1.00 0.00 H new ATOM 0 HD21 LEU A 820 -3.306 -0.092 1.629 1.00 0.00 H new ATOM 0 HD22 LEU A 820 -3.290 1.343 2.682 1.00 0.00 H new ATOM 0 HD23 LEU A 820 -3.089 -0.280 3.385 1.00 0.00 H new ATOM 108 N GLU A 821 -7.077 0.025 6.729 1.00 0.00 N ATOM 109 CA GLU A 821 -7.720 0.393 7.977 1.00 0.00 C ATOM 110 C GLU A 821 -7.193 -0.486 9.101 1.00 0.00 C ATOM 111 O GLU A 821 -6.895 -0.006 10.196 1.00 0.00 O ATOM 112 CB GLU A 821 -9.242 0.235 7.858 1.00 0.00 C ATOM 113 CG GLU A 821 -9.942 1.233 8.786 1.00 0.00 C ATOM 114 CD GLU A 821 -10.071 2.575 8.102 1.00 0.00 C ATOM 115 OE1 GLU A 821 -11.022 2.755 7.376 1.00 0.00 O ATOM 116 OE2 GLU A 821 -9.210 3.403 8.302 1.00 0.00 O ATOM 0 H GLU A 821 -7.713 -0.321 6.011 1.00 0.00 H new ATOM 0 HA GLU A 821 -7.494 1.436 8.199 1.00 0.00 H new ATOM 0 HB2 GLU A 821 -9.555 0.402 6.827 1.00 0.00 H new ATOM 0 HB3 GLU A 821 -9.533 -0.783 8.118 1.00 0.00 H new ATOM 0 HG2 GLU A 821 -10.929 0.858 9.058 1.00 0.00 H new ATOM 0 HG3 GLU A 821 -9.376 1.340 9.711 1.00 0.00 H new ATOM 119 N SER A 822 -7.055 -1.771 8.813 1.00 0.00 N ATOM 120 CA SER A 822 -6.540 -2.718 9.788 1.00 0.00 C ATOM 121 C SER A 822 -5.162 -2.283 10.267 1.00 0.00 C ATOM 122 O SER A 822 -4.894 -2.244 11.470 1.00 0.00 O ATOM 123 CB SER A 822 -6.474 -4.119 9.181 1.00 0.00 C ATOM 124 OG SER A 822 -7.705 -4.397 8.499 1.00 0.00 O ATOM 0 H SER A 822 -7.293 -2.182 7.910 1.00 0.00 H new ATOM 0 HA SER A 822 -7.215 -2.741 10.644 1.00 0.00 H new ATOM 0 HB2 SER A 822 -5.636 -4.188 8.487 1.00 0.00 H new ATOM 0 HB3 SER A 822 -6.302 -4.859 9.963 1.00 0.00 H new ATOM 0 HG SER A 822 -7.708 -3.942 7.631 1.00 0.00 H new ATOM 130 N ILE A 823 -4.304 -1.906 9.326 1.00 0.00 N ATOM 131 CA ILE A 823 -2.976 -1.421 9.674 1.00 0.00 C ATOM 132 C ILE A 823 -3.038 0.062 10.045 1.00 0.00 C ATOM 133 O ILE A 823 -2.009 0.736 10.153 1.00 0.00 O ATOM 134 CB ILE A 823 -1.994 -1.645 8.512 1.00 0.00 C ATOM 135 CG1 ILE A 823 -2.416 -0.805 7.305 1.00 0.00 C ATOM 136 CG2 ILE A 823 -1.992 -3.127 8.117 1.00 0.00 C ATOM 137 CD1 ILE A 823 -1.429 -1.023 6.156 1.00 0.00 C ATOM 0 H ILE A 823 -4.502 -1.927 8.326 1.00 0.00 H new ATOM 0 HA ILE A 823 -2.616 -1.983 10.536 1.00 0.00 H new ATOM 0 HB ILE A 823 -0.995 -1.348 8.830 1.00 0.00 H new ATOM 0 HG12 ILE A 823 -3.422 -1.082 6.991 1.00 0.00 H new ATOM 0 HG13 ILE A 823 -2.446 0.250 7.576 1.00 0.00 H new ATOM 0 HG21 ILE A 823 -1.295 -3.283 7.293 1.00 0.00 H new ATOM 0 HG22 ILE A 823 -1.685 -3.731 8.971 1.00 0.00 H new ATOM 0 HG23 ILE A 823 -2.994 -3.422 7.805 1.00 0.00 H new ATOM 0 HD11 ILE A 823 -1.732 -0.424 5.297 1.00 0.00 H new ATOM 0 HD12 ILE A 823 -0.430 -0.724 6.473 1.00 0.00 H new ATOM 0 HD13 ILE A 823 -1.421 -2.077 5.878 1.00 0.00 H new ATOM 148 N GLY A 824 -4.251 0.560 10.245 1.00 0.00 N ATOM 149 CA GLY A 824 -4.462 1.950 10.620 1.00 0.00 C ATOM 150 C GLY A 824 -3.798 2.901 9.639 1.00 0.00 C ATOM 151 O GLY A 824 -3.117 3.846 10.045 1.00 0.00 O ATOM 0 H GLY A 824 -5.109 0.016 10.153 1.00 0.00 H new ATOM 0 HA2 GLY A 824 -5.531 2.158 10.662 1.00 0.00 H new ATOM 0 HA3 GLY A 824 -4.064 2.122 11.620 1.00 0.00 H new ATOM 155 N LEU A 825 -4.000 2.665 8.346 1.00 0.00 N ATOM 156 CA LEU A 825 -3.415 3.528 7.323 1.00 0.00 C ATOM 157 C LEU A 825 -4.487 4.109 6.396 1.00 0.00 C ATOM 158 O LEU A 825 -4.506 3.820 5.199 1.00 0.00 O ATOM 159 CB LEU A 825 -2.376 2.755 6.492 1.00 0.00 C ATOM 160 CG LEU A 825 -1.034 2.669 7.245 1.00 0.00 C ATOM 161 CD1 LEU A 825 0.041 2.133 6.298 1.00 0.00 C ATOM 162 CD2 LEU A 825 -0.615 4.061 7.740 1.00 0.00 C ATOM 0 H LEU A 825 -4.558 1.892 7.984 1.00 0.00 H new ATOM 0 HA LEU A 825 -2.923 4.354 7.838 1.00 0.00 H new ATOM 0 HB2 LEU A 825 -2.745 1.752 6.280 1.00 0.00 H new ATOM 0 HB3 LEU A 825 -2.229 3.250 5.532 1.00 0.00 H new ATOM 0 HG LEU A 825 -1.148 2.003 8.100 1.00 0.00 H new ATOM 0 HD11 LEU A 825 0.993 2.070 6.826 1.00 0.00 H new ATOM 0 HD12 LEU A 825 -0.245 1.142 5.947 1.00 0.00 H new ATOM 0 HD13 LEU A 825 0.143 2.805 5.446 1.00 0.00 H new ATOM 0 HD21 LEU A 825 0.334 3.988 8.271 1.00 0.00 H new ATOM 0 HD22 LEU A 825 -0.504 4.732 6.888 1.00 0.00 H new ATOM 0 HD23 LEU A 825 -1.378 4.453 8.413 1.00 0.00 H new ATOM 174 N PRO A 826 -5.351 4.949 6.914 1.00 0.00 N ATOM 175 CA PRO A 826 -6.398 5.630 6.091 1.00 0.00 C ATOM 176 C PRO A 826 -5.772 6.412 4.927 1.00 0.00 C ATOM 177 O PRO A 826 -4.557 6.622 4.895 1.00 0.00 O ATOM 178 CB PRO A 826 -7.072 6.593 7.075 1.00 0.00 C ATOM 179 CG PRO A 826 -6.779 6.044 8.433 1.00 0.00 C ATOM 180 CD PRO A 826 -5.433 5.329 8.333 1.00 0.00 C ATOM 0 HA PRO A 826 -7.092 4.921 5.640 1.00 0.00 H new ATOM 0 HB2 PRO A 826 -6.679 7.604 6.967 1.00 0.00 H new ATOM 0 HB3 PRO A 826 -8.146 6.648 6.897 1.00 0.00 H new ATOM 0 HG2 PRO A 826 -6.739 6.843 9.174 1.00 0.00 H new ATOM 0 HG3 PRO A 826 -7.562 5.354 8.749 1.00 0.00 H new ATOM 0 HD2 PRO A 826 -4.609 5.982 8.622 1.00 0.00 H new ATOM 0 HD3 PRO A 826 -5.392 4.457 8.985 1.00 0.00 H new ATOM 188 N GLN A 827 -6.610 6.860 3.999 1.00 0.00 N ATOM 189 CA GLN A 827 -6.153 7.645 2.846 1.00 0.00 C ATOM 190 C GLN A 827 -5.249 6.823 1.929 1.00 0.00 C ATOM 191 O GLN A 827 -4.508 7.380 1.111 1.00 0.00 O ATOM 192 CB GLN A 827 -5.420 8.918 3.306 1.00 0.00 C ATOM 193 CG GLN A 827 -6.381 9.812 4.101 1.00 0.00 C ATOM 194 CD GLN A 827 -7.492 10.322 3.191 1.00 0.00 C ATOM 195 OE1 GLN A 827 -7.238 11.123 2.285 1.00 0.00 O ATOM 196 NE2 GLN A 827 -8.706 9.902 3.367 1.00 0.00 N ATOM 0 H GLN A 827 -7.616 6.694 4.019 1.00 0.00 H new ATOM 0 HA GLN A 827 -7.039 7.933 2.279 1.00 0.00 H new ATOM 0 HB2 GLN A 827 -4.562 8.652 3.923 1.00 0.00 H new ATOM 0 HB3 GLN A 827 -5.035 9.460 2.442 1.00 0.00 H new ATOM 0 HG2 GLN A 827 -6.809 9.251 4.932 1.00 0.00 H new ATOM 0 HG3 GLN A 827 -5.837 10.653 4.531 1.00 0.00 H new ATOM 0 HE21 GLN A 827 -8.913 9.241 4.115 1.00 0.00 H new ATOM 0 HE22 GLN A 827 -9.454 10.233 2.757 1.00 0.00 H new ATOM 205 N TYR A 828 -5.341 5.509 2.038 1.00 0.00 N ATOM 206 CA TYR A 828 -4.558 4.613 1.186 1.00 0.00 C ATOM 207 C TYR A 828 -5.483 3.852 0.246 1.00 0.00 C ATOM 208 O TYR A 828 -5.024 3.101 -0.617 1.00 0.00 O ATOM 209 CB TYR A 828 -3.832 3.587 2.052 1.00 0.00 C ATOM 210 CG TYR A 828 -2.353 3.853 2.113 1.00 0.00 C ATOM 211 CD1 TYR A 828 -1.547 3.577 1.006 1.00 0.00 C ATOM 212 CD2 TYR A 828 -1.784 4.325 3.292 1.00 0.00 C ATOM 213 CE1 TYR A 828 -0.170 3.782 1.079 1.00 0.00 C ATOM 214 CE2 TYR A 828 -0.410 4.520 3.372 1.00 0.00 C ATOM 215 CZ TYR A 828 0.401 4.250 2.263 1.00 0.00 C ATOM 216 OH TYR A 828 1.763 4.429 2.344 1.00 0.00 O ATOM 0 H TYR A 828 -5.948 5.033 2.706 1.00 0.00 H new ATOM 0 HA TYR A 828 -3.846 5.211 0.618 1.00 0.00 H new ATOM 0 HB2 TYR A 828 -4.246 3.604 3.060 1.00 0.00 H new ATOM 0 HB3 TYR A 828 -4.005 2.587 1.653 1.00 0.00 H new ATOM 0 HD1 TYR A 828 -1.990 3.205 0.094 1.00 0.00 H new ATOM 0 HD2 TYR A 828 -2.410 4.540 4.145 1.00 0.00 H new ATOM 0 HE1 TYR A 828 0.454 3.579 0.221 1.00 0.00 H new ATOM 0 HE2 TYR A 828 0.032 4.880 4.289 1.00 0.00 H new ATOM 0 HH TYR A 828 2.166 3.667 2.809 1.00 0.00 H new ATOM 222 N GLU A 829 -6.784 4.034 0.426 1.00 0.00 N ATOM 223 CA GLU A 829 -7.767 3.337 -0.388 1.00 0.00 C ATOM 224 C GLU A 829 -7.764 3.886 -1.797 1.00 0.00 C ATOM 225 O GLU A 829 -7.191 3.281 -2.703 1.00 0.00 O ATOM 226 CB GLU A 829 -9.165 3.461 0.238 1.00 0.00 C ATOM 227 CG GLU A 829 -10.200 2.721 -0.633 1.00 0.00 C ATOM 228 CD GLU A 829 -10.868 3.684 -1.605 1.00 0.00 C ATOM 229 OE1 GLU A 829 -11.130 4.805 -1.216 1.00 0.00 O ATOM 230 OE2 GLU A 829 -11.112 3.289 -2.722 1.00 0.00 O ATOM 0 H GLU A 829 -7.182 4.658 1.128 1.00 0.00 H new ATOM 0 HA GLU A 829 -7.502 2.281 -0.428 1.00 0.00 H new ATOM 0 HB2 GLU A 829 -9.160 3.044 1.245 1.00 0.00 H new ATOM 0 HB3 GLU A 829 -9.440 4.512 0.330 1.00 0.00 H new ATOM 0 HG2 GLU A 829 -9.711 1.919 -1.186 1.00 0.00 H new ATOM 0 HG3 GLU A 829 -10.954 2.257 0.003 1.00 0.00 H new ATOM 233 N ASN A 830 -8.381 5.048 -1.976 1.00 0.00 N ATOM 234 CA ASN A 830 -8.419 5.686 -3.281 1.00 0.00 C ATOM 235 C ASN A 830 -7.038 5.660 -3.896 1.00 0.00 C ATOM 236 O ASN A 830 -6.889 5.480 -5.098 1.00 0.00 O ATOM 237 CB ASN A 830 -8.911 7.134 -3.167 1.00 0.00 C ATOM 238 CG ASN A 830 -10.323 7.249 -3.725 1.00 0.00 C ATOM 239 OD1 ASN A 830 -10.560 8.010 -4.667 1.00 0.00 O ATOM 240 ND2 ASN A 830 -11.279 6.533 -3.208 1.00 0.00 N ATOM 0 H ASN A 830 -8.859 5.563 -1.237 1.00 0.00 H new ATOM 0 HA ASN A 830 -9.114 5.138 -3.917 1.00 0.00 H new ATOM 0 HB2 ASN A 830 -8.896 7.451 -2.124 1.00 0.00 H new ATOM 0 HB3 ASN A 830 -8.240 7.799 -3.712 1.00 0.00 H new ATOM 0 HD21 ASN A 830 -12.226 6.600 -3.581 1.00 0.00 H new ATOM 0 HD22 ASN A 830 -11.081 5.904 -2.429 1.00 0.00 H new ATOM 247 N HIS A 831 -6.027 5.802 -3.049 1.00 0.00 N ATOM 248 CA HIS A 831 -4.646 5.758 -3.502 1.00 0.00 C ATOM 249 C HIS A 831 -4.368 4.435 -4.207 1.00 0.00 C ATOM 250 O HIS A 831 -3.979 4.410 -5.378 1.00 0.00 O ATOM 251 CB HIS A 831 -3.692 5.917 -2.310 1.00 0.00 C ATOM 252 CG HIS A 831 -3.324 7.365 -2.135 1.00 0.00 C ATOM 253 ND1 HIS A 831 -3.457 8.023 -0.920 1.00 0.00 N ATOM 254 CD2 HIS A 831 -2.813 8.289 -3.009 1.00 0.00 C ATOM 255 CE1 HIS A 831 -3.029 9.290 -1.099 1.00 0.00 C ATOM 256 NE2 HIS A 831 -2.626 9.503 -2.355 1.00 0.00 N ATOM 0 H HIS A 831 -6.139 5.948 -2.046 1.00 0.00 H new ATOM 0 HA HIS A 831 -4.483 6.578 -4.201 1.00 0.00 H new ATOM 0 HB2 HIS A 831 -4.165 5.541 -1.403 1.00 0.00 H new ATOM 0 HB3 HIS A 831 -2.793 5.322 -2.471 1.00 0.00 H new ATOM 0 HD1 HIS A 831 -3.813 7.623 -0.052 1.00 0.00 H new ATOM 0 HD2 HIS A 831 -2.589 8.103 -4.049 1.00 0.00 H new ATOM 0 HE1 HIS A 831 -3.014 10.040 -0.322 1.00 0.00 H new ATOM 261 N LEU A 832 -4.590 3.333 -3.499 1.00 0.00 N ATOM 262 CA LEU A 832 -4.374 2.016 -4.071 1.00 0.00 C ATOM 263 C LEU A 832 -5.420 1.729 -5.134 1.00 0.00 C ATOM 264 O LEU A 832 -5.104 1.201 -6.202 1.00 0.00 O ATOM 265 CB LEU A 832 -4.424 0.944 -2.977 1.00 0.00 C ATOM 266 CG LEU A 832 -2.993 0.566 -2.558 1.00 0.00 C ATOM 267 CD1 LEU A 832 -2.436 1.625 -1.608 1.00 0.00 C ATOM 268 CD2 LEU A 832 -3.008 -0.791 -1.848 1.00 0.00 C ATOM 0 H LEU A 832 -4.918 3.329 -2.533 1.00 0.00 H new ATOM 0 HA LEU A 832 -3.387 1.995 -4.534 1.00 0.00 H new ATOM 0 HB2 LEU A 832 -4.980 1.315 -2.116 1.00 0.00 H new ATOM 0 HB3 LEU A 832 -4.952 0.063 -3.341 1.00 0.00 H new ATOM 0 HG LEU A 832 -2.364 0.508 -3.446 1.00 0.00 H new ATOM 0 HD11 LEU A 832 -1.422 1.353 -1.314 1.00 0.00 H new ATOM 0 HD12 LEU A 832 -2.421 2.592 -2.110 1.00 0.00 H new ATOM 0 HD13 LEU A 832 -3.067 1.686 -0.721 1.00 0.00 H new ATOM 0 HD21 LEU A 832 -1.994 -1.058 -1.552 1.00 0.00 H new ATOM 0 HD22 LEU A 832 -3.641 -0.731 -0.963 1.00 0.00 H new ATOM 0 HD23 LEU A 832 -3.400 -1.551 -2.524 1.00 0.00 H new ATOM 280 N MET A 833 -6.660 2.098 -4.849 1.00 0.00 N ATOM 281 CA MET A 833 -7.746 1.897 -5.795 1.00 0.00 C ATOM 282 C MET A 833 -7.436 2.612 -7.101 1.00 0.00 C ATOM 283 O MET A 833 -7.391 1.990 -8.162 1.00 0.00 O ATOM 284 CB MET A 833 -9.071 2.406 -5.212 1.00 0.00 C ATOM 285 CG MET A 833 -10.204 1.437 -5.573 1.00 0.00 C ATOM 286 SD MET A 833 -9.725 -0.257 -5.134 1.00 0.00 S ATOM 287 CE MET A 833 -9.470 0.021 -3.365 1.00 0.00 C ATOM 0 H MET A 833 -6.938 2.537 -3.972 1.00 0.00 H new ATOM 0 HA MET A 833 -7.845 0.829 -5.990 1.00 0.00 H new ATOM 0 HB2 MET A 833 -8.991 2.499 -4.129 1.00 0.00 H new ATOM 0 HB3 MET A 833 -9.292 3.400 -5.601 1.00 0.00 H new ATOM 0 HG2 MET A 833 -11.116 1.716 -5.045 1.00 0.00 H new ATOM 0 HG3 MET A 833 -10.422 1.499 -6.639 1.00 0.00 H new ATOM 0 HE1 MET A 833 -9.516 -0.931 -2.837 1.00 0.00 H new ATOM 0 HE2 MET A 833 -8.493 0.477 -3.206 1.00 0.00 H new ATOM 0 HE3 MET A 833 -10.247 0.685 -2.985 1.00 0.00 H new ATOM 297 N ALA A 834 -7.172 3.911 -7.015 1.00 0.00 N ATOM 298 CA ALA A 834 -6.810 4.686 -8.196 1.00 0.00 C ATOM 299 C ALA A 834 -5.589 4.070 -8.844 1.00 0.00 C ATOM 300 O ALA A 834 -5.508 3.954 -10.067 1.00 0.00 O ATOM 301 CB ALA A 834 -6.515 6.139 -7.818 1.00 0.00 C ATOM 0 H ALA A 834 -7.201 4.446 -6.147 1.00 0.00 H new ATOM 0 HA ALA A 834 -7.646 4.674 -8.895 1.00 0.00 H new ATOM 0 HB1 ALA A 834 -6.247 6.701 -8.713 1.00 0.00 H new ATOM 0 HB2 ALA A 834 -7.400 6.583 -7.362 1.00 0.00 H new ATOM 0 HB3 ALA A 834 -5.688 6.170 -7.109 1.00 0.00 H new ATOM 307 N ASN A 835 -4.661 3.630 -8.008 1.00 0.00 N ATOM 308 CA ASN A 835 -3.452 2.969 -8.482 1.00 0.00 C ATOM 309 C ASN A 835 -3.781 1.568 -8.974 1.00 0.00 C ATOM 310 O ASN A 835 -2.895 0.811 -9.370 1.00 0.00 O ATOM 311 CB ASN A 835 -2.423 2.892 -7.350 1.00 0.00 C ATOM 312 CG ASN A 835 -1.064 2.444 -7.883 1.00 0.00 C ATOM 313 OD1 ASN A 835 -0.811 2.502 -9.086 1.00 0.00 O ATOM 314 ND2 ASN A 835 -0.168 2.006 -7.051 1.00 0.00 N ATOM 0 H ASN A 835 -4.721 3.719 -6.994 1.00 0.00 H new ATOM 0 HA ASN A 835 -3.035 3.546 -9.307 1.00 0.00 H new ATOM 0 HB2 ASN A 835 -2.328 3.867 -6.872 1.00 0.00 H new ATOM 0 HB3 ASN A 835 -2.767 2.195 -6.586 1.00 0.00 H new ATOM 0 HD21 ASN A 835 0.746 1.710 -7.395 1.00 0.00 H new ATOM 0 HD22 ASN A 835 -0.378 1.958 -6.054 1.00 0.00 H new ATOM 321 N GLY A 836 -5.063 1.219 -8.931 1.00 0.00 N ATOM 322 CA GLY A 836 -5.508 -0.094 -9.363 1.00 0.00 C ATOM 323 C GLY A 836 -4.761 -1.180 -8.620 1.00 0.00 C ATOM 324 O GLY A 836 -4.443 -2.224 -9.188 1.00 0.00 O ATOM 0 H GLY A 836 -5.810 1.830 -8.601 1.00 0.00 H new ATOM 0 HA2 GLY A 836 -6.579 -0.197 -9.188 1.00 0.00 H new ATOM 0 HA3 GLY A 836 -5.348 -0.204 -10.436 1.00 0.00 H new ATOM 328 N PHE A 837 -4.458 -0.924 -7.355 1.00 0.00 N ATOM 329 CA PHE A 837 -3.724 -1.888 -6.547 1.00 0.00 C ATOM 330 C PHE A 837 -4.652 -2.613 -5.582 1.00 0.00 C ATOM 331 O PHE A 837 -5.026 -2.071 -4.538 1.00 0.00 O ATOM 332 CB PHE A 837 -2.598 -1.197 -5.766 1.00 0.00 C ATOM 333 CG PHE A 837 -1.346 -2.044 -5.834 1.00 0.00 C ATOM 334 CD1 PHE A 837 -1.381 -3.381 -5.414 1.00 0.00 C ATOM 335 CD2 PHE A 837 -0.154 -1.497 -6.321 1.00 0.00 C ATOM 336 CE1 PHE A 837 -0.226 -4.166 -5.482 1.00 0.00 C ATOM 337 CE2 PHE A 837 1.001 -2.284 -6.388 1.00 0.00 C ATOM 338 CZ PHE A 837 0.965 -3.617 -5.970 1.00 0.00 C ATOM 0 H PHE A 837 -4.707 -0.063 -6.868 1.00 0.00 H new ATOM 0 HA PHE A 837 -3.286 -2.621 -7.225 1.00 0.00 H new ATOM 0 HB2 PHE A 837 -2.405 -0.209 -6.183 1.00 0.00 H new ATOM 0 HB3 PHE A 837 -2.896 -1.052 -4.728 1.00 0.00 H new ATOM 0 HD1 PHE A 837 -2.300 -3.805 -5.038 1.00 0.00 H new ATOM 0 HD2 PHE A 837 -0.125 -0.467 -6.645 1.00 0.00 H new ATOM 0 HE1 PHE A 837 -0.253 -5.196 -5.158 1.00 0.00 H new ATOM 0 HE2 PHE A 837 1.921 -1.861 -6.763 1.00 0.00 H new ATOM 0 HZ PHE A 837 1.857 -4.224 -6.024 1.00 0.00 H new ATOM 344 N ASP A 838 -4.993 -3.846 -5.919 1.00 0.00 N ATOM 345 CA ASP A 838 -5.834 -4.675 -5.067 1.00 0.00 C ATOM 346 C ASP A 838 -5.308 -6.102 -5.050 1.00 0.00 C ATOM 347 O ASP A 838 -5.323 -6.786 -6.074 1.00 0.00 O ATOM 348 CB ASP A 838 -7.294 -4.662 -5.553 1.00 0.00 C ATOM 349 CG ASP A 838 -7.378 -5.108 -7.003 1.00 0.00 C ATOM 350 OD1 ASP A 838 -6.870 -4.401 -7.851 1.00 0.00 O ATOM 351 OD2 ASP A 838 -7.957 -6.145 -7.251 1.00 0.00 O ATOM 0 H ASP A 838 -4.698 -4.299 -6.784 1.00 0.00 H new ATOM 0 HA ASP A 838 -5.805 -4.266 -4.057 1.00 0.00 H new ATOM 0 HB2 ASP A 838 -7.897 -5.321 -4.928 1.00 0.00 H new ATOM 0 HB3 ASP A 838 -7.708 -3.659 -5.451 1.00 0.00 H new ATOM 354 N ASN A 839 -4.828 -6.524 -3.876 1.00 0.00 N ATOM 355 CA ASN A 839 -4.254 -7.870 -3.648 1.00 0.00 C ATOM 356 C ASN A 839 -3.055 -7.768 -2.717 1.00 0.00 C ATOM 357 O ASN A 839 -1.928 -8.126 -3.084 1.00 0.00 O ATOM 358 CB ASN A 839 -3.832 -8.569 -4.962 1.00 0.00 C ATOM 359 CG ASN A 839 -2.866 -7.696 -5.769 1.00 0.00 C ATOM 360 OD1 ASN A 839 -2.436 -6.636 -5.306 1.00 0.00 O ATOM 361 ND2 ASN A 839 -2.503 -8.079 -6.955 1.00 0.00 N ATOM 0 H ASN A 839 -4.823 -5.938 -3.041 1.00 0.00 H new ATOM 0 HA ASN A 839 -5.036 -8.479 -3.194 1.00 0.00 H new ATOM 0 HB2 ASN A 839 -3.359 -9.524 -4.733 1.00 0.00 H new ATOM 0 HB3 ASN A 839 -4.716 -8.787 -5.561 1.00 0.00 H new ATOM 0 HD21 ASN A 839 -1.863 -7.504 -7.503 1.00 0.00 H new ATOM 0 HD22 ASN A 839 -2.858 -8.955 -7.339 1.00 0.00 H new ATOM 368 N VAL A 840 -3.299 -7.261 -1.513 1.00 0.00 N ATOM 369 CA VAL A 840 -2.241 -7.080 -0.528 1.00 0.00 C ATOM 370 C VAL A 840 -1.351 -8.319 -0.437 1.00 0.00 C ATOM 371 O VAL A 840 -0.120 -8.216 -0.453 1.00 0.00 O ATOM 372 CB VAL A 840 -2.845 -6.742 0.843 1.00 0.00 C ATOM 373 CG1 VAL A 840 -3.630 -5.434 0.740 1.00 0.00 C ATOM 374 CG2 VAL A 840 -3.791 -7.863 1.295 1.00 0.00 C ATOM 0 H VAL A 840 -4.223 -6.968 -1.196 1.00 0.00 H new ATOM 0 HA VAL A 840 -1.615 -6.247 -0.850 1.00 0.00 H new ATOM 0 HB VAL A 840 -2.040 -6.638 1.571 1.00 0.00 H new ATOM 0 HG11 VAL A 840 -4.060 -5.191 1.711 1.00 0.00 H new ATOM 0 HG12 VAL A 840 -2.961 -4.632 0.428 1.00 0.00 H new ATOM 0 HG13 VAL A 840 -4.429 -5.546 0.007 1.00 0.00 H new ATOM 0 HG21 VAL A 840 -4.213 -7.612 2.268 1.00 0.00 H new ATOM 0 HG22 VAL A 840 -4.596 -7.975 0.568 1.00 0.00 H new ATOM 0 HG23 VAL A 840 -3.237 -8.799 1.370 1.00 0.00 H new ATOM 384 N GLN A 841 -1.974 -9.491 -0.377 1.00 0.00 N ATOM 385 CA GLN A 841 -1.224 -10.736 -0.326 1.00 0.00 C ATOM 386 C GLN A 841 -0.231 -10.772 -1.479 1.00 0.00 C ATOM 387 O GLN A 841 0.978 -10.933 -1.276 1.00 0.00 O ATOM 388 CB GLN A 841 -2.178 -11.941 -0.407 1.00 0.00 C ATOM 389 CG GLN A 841 -1.501 -13.187 0.187 1.00 0.00 C ATOM 390 CD GLN A 841 -0.346 -13.627 -0.705 1.00 0.00 C ATOM 391 OE1 GLN A 841 -0.449 -13.565 -1.931 1.00 0.00 O ATOM 392 NE2 GLN A 841 0.747 -14.065 -0.169 1.00 0.00 N ATOM 0 H GLN A 841 -2.988 -9.603 -0.363 1.00 0.00 H new ATOM 0 HA GLN A 841 -0.684 -10.791 0.619 1.00 0.00 H new ATOM 0 HB2 GLN A 841 -3.099 -11.724 0.135 1.00 0.00 H new ATOM 0 HB3 GLN A 841 -2.455 -12.127 -1.445 1.00 0.00 H new ATOM 0 HG2 GLN A 841 -1.134 -12.969 1.190 1.00 0.00 H new ATOM 0 HG3 GLN A 841 -2.226 -13.995 0.282 1.00 0.00 H new ATOM 0 HE21 GLN A 841 0.832 -14.116 0.846 1.00 0.00 H new ATOM 0 HE22 GLN A 841 1.523 -14.359 -0.762 1.00 0.00 H new ATOM 401 N PHE A 842 -0.742 -10.557 -2.686 1.00 0.00 N ATOM 402 CA PHE A 842 0.102 -10.504 -3.868 1.00 0.00 C ATOM 403 C PHE A 842 1.087 -9.357 -3.729 1.00 0.00 C ATOM 404 O PHE A 842 2.285 -9.533 -3.909 1.00 0.00 O ATOM 405 CB PHE A 842 -0.755 -10.311 -5.123 1.00 0.00 C ATOM 406 CG PHE A 842 0.130 -10.206 -6.350 1.00 0.00 C ATOM 407 CD1 PHE A 842 0.707 -11.356 -6.900 1.00 0.00 C ATOM 408 CD2 PHE A 842 0.366 -8.955 -6.939 1.00 0.00 C ATOM 409 CE1 PHE A 842 1.519 -11.257 -8.036 1.00 0.00 C ATOM 410 CE2 PHE A 842 1.178 -8.859 -8.074 1.00 0.00 C ATOM 411 CZ PHE A 842 1.754 -10.010 -8.623 1.00 0.00 C ATOM 0 H PHE A 842 -1.736 -10.417 -2.869 1.00 0.00 H new ATOM 0 HA PHE A 842 0.648 -11.443 -3.963 1.00 0.00 H new ATOM 0 HB2 PHE A 842 -1.445 -11.148 -5.234 1.00 0.00 H new ATOM 0 HB3 PHE A 842 -1.360 -9.410 -5.024 1.00 0.00 H new ATOM 0 HD1 PHE A 842 0.526 -12.320 -6.448 1.00 0.00 H new ATOM 0 HD2 PHE A 842 -0.079 -8.066 -6.516 1.00 0.00 H new ATOM 0 HE1 PHE A 842 1.964 -12.145 -8.460 1.00 0.00 H new ATOM 0 HE2 PHE A 842 1.360 -7.896 -8.527 1.00 0.00 H new ATOM 0 HZ PHE A 842 2.380 -9.935 -9.500 1.00 0.00 H new ATOM 417 N MET A 843 0.569 -8.190 -3.362 1.00 0.00 N ATOM 418 CA MET A 843 1.407 -7.011 -3.161 1.00 0.00 C ATOM 419 C MET A 843 2.640 -7.380 -2.349 1.00 0.00 C ATOM 420 O MET A 843 3.777 -7.177 -2.787 1.00 0.00 O ATOM 421 CB MET A 843 0.609 -5.928 -2.418 1.00 0.00 C ATOM 422 CG MET A 843 1.326 -4.579 -2.515 1.00 0.00 C ATOM 423 SD MET A 843 0.402 -3.350 -1.555 1.00 0.00 S ATOM 424 CE MET A 843 1.131 -1.870 -2.294 1.00 0.00 C ATOM 0 H MET A 843 -0.426 -8.034 -3.198 1.00 0.00 H new ATOM 0 HA MET A 843 1.720 -6.630 -4.133 1.00 0.00 H new ATOM 0 HB2 MET A 843 -0.391 -5.847 -2.844 1.00 0.00 H new ATOM 0 HB3 MET A 843 0.488 -6.209 -1.372 1.00 0.00 H new ATOM 0 HG2 MET A 843 2.344 -4.666 -2.135 1.00 0.00 H new ATOM 0 HG3 MET A 843 1.400 -4.266 -3.556 1.00 0.00 H new ATOM 0 HE1 MET A 843 0.694 -0.982 -1.837 1.00 0.00 H new ATOM 0 HE2 MET A 843 2.208 -1.872 -2.125 1.00 0.00 H new ATOM 0 HE3 MET A 843 0.932 -1.862 -3.366 1.00 0.00 H new ATOM 434 N GLY A 844 2.414 -7.948 -1.179 1.00 0.00 N ATOM 435 CA GLY A 844 3.506 -8.360 -0.311 1.00 0.00 C ATOM 436 C GLY A 844 4.263 -9.530 -0.907 1.00 0.00 C ATOM 437 O GLY A 844 5.464 -9.680 -0.685 1.00 0.00 O ATOM 0 H GLY A 844 1.483 -8.136 -0.806 1.00 0.00 H new ATOM 0 HA2 GLY A 844 4.187 -7.523 -0.155 1.00 0.00 H new ATOM 0 HA3 GLY A 844 3.113 -8.637 0.667 1.00 0.00 H new ATOM 441 N SER A 845 3.560 -10.363 -1.648 1.00 0.00 N ATOM 442 CA SER A 845 4.166 -11.540 -2.248 1.00 0.00 C ATOM 443 C SER A 845 4.685 -11.269 -3.658 1.00 0.00 C ATOM 444 O SER A 845 5.039 -12.208 -4.374 1.00 0.00 O ATOM 445 CB SER A 845 3.148 -12.674 -2.296 1.00 0.00 C ATOM 446 OG SER A 845 2.968 -13.205 -0.983 1.00 0.00 O ATOM 0 H SER A 845 2.567 -10.248 -1.851 1.00 0.00 H new ATOM 0 HA SER A 845 5.018 -11.819 -1.628 1.00 0.00 H new ATOM 0 HB2 SER A 845 2.198 -12.308 -2.686 1.00 0.00 H new ATOM 0 HB3 SER A 845 3.490 -13.457 -2.973 1.00 0.00 H new ATOM 0 HG SER A 845 2.368 -12.621 -0.473 1.00 0.00 H new ATOM 452 N ASN A 846 4.695 -10.010 -4.082 1.00 0.00 N ATOM 453 CA ASN A 846 5.136 -9.706 -5.443 1.00 0.00 C ATOM 454 C ASN A 846 6.187 -8.608 -5.487 1.00 0.00 C ATOM 455 O ASN A 846 7.271 -8.806 -6.044 1.00 0.00 O ATOM 456 CB ASN A 846 3.939 -9.300 -6.304 1.00 0.00 C ATOM 457 CG ASN A 846 4.418 -8.734 -7.634 1.00 0.00 C ATOM 458 OD1 ASN A 846 4.477 -7.517 -7.805 1.00 0.00 O ATOM 459 ND2 ASN A 846 4.770 -9.542 -8.586 1.00 0.00 N ATOM 0 H ASN A 846 4.413 -9.204 -3.525 1.00 0.00 H new ATOM 0 HA ASN A 846 5.593 -10.613 -5.837 1.00 0.00 H new ATOM 0 HB2 ASN A 846 3.297 -10.163 -6.478 1.00 0.00 H new ATOM 0 HB3 ASN A 846 3.339 -8.557 -5.779 1.00 0.00 H new ATOM 0 HD21 ASN A 846 5.096 -9.169 -9.477 1.00 0.00 H new ATOM 0 HD22 ASN A 846 4.721 -10.551 -8.443 1.00 0.00 H new ATOM 466 N VAL A 847 5.871 -7.442 -4.935 1.00 0.00 N ATOM 467 CA VAL A 847 6.819 -6.337 -4.970 1.00 0.00 C ATOM 468 C VAL A 847 6.595 -5.346 -3.834 1.00 0.00 C ATOM 469 O VAL A 847 5.456 -5.059 -3.457 1.00 0.00 O ATOM 470 CB VAL A 847 6.738 -5.616 -6.330 1.00 0.00 C ATOM 471 CG1 VAL A 847 5.379 -4.923 -6.477 1.00 0.00 C ATOM 472 CG2 VAL A 847 7.857 -4.570 -6.432 1.00 0.00 C ATOM 0 H VAL A 847 4.987 -7.240 -4.468 1.00 0.00 H new ATOM 0 HA VAL A 847 7.816 -6.758 -4.838 1.00 0.00 H new ATOM 0 HB VAL A 847 6.854 -6.352 -7.126 1.00 0.00 H new ATOM 0 HG11 VAL A 847 5.331 -4.416 -7.441 1.00 0.00 H new ATOM 0 HG12 VAL A 847 4.583 -5.666 -6.418 1.00 0.00 H new ATOM 0 HG13 VAL A 847 5.254 -4.193 -5.677 1.00 0.00 H new ATOM 0 HG21 VAL A 847 7.795 -4.064 -7.395 1.00 0.00 H new ATOM 0 HG22 VAL A 847 7.747 -3.840 -5.630 1.00 0.00 H new ATOM 0 HG23 VAL A 847 8.825 -5.063 -6.343 1.00 0.00 H new ATOM 482 N MET A 848 7.682 -4.741 -3.384 1.00 0.00 N ATOM 483 CA MET A 848 7.623 -3.679 -2.397 1.00 0.00 C ATOM 484 C MET A 848 8.363 -2.481 -2.958 1.00 0.00 C ATOM 485 O MET A 848 9.600 -2.473 -3.013 1.00 0.00 O ATOM 486 CB MET A 848 8.262 -4.119 -1.060 1.00 0.00 C ATOM 487 CG MET A 848 9.039 -5.431 -1.242 1.00 0.00 C ATOM 488 SD MET A 848 10.048 -5.742 0.230 1.00 0.00 S ATOM 489 CE MET A 848 11.405 -4.609 -0.169 1.00 0.00 C ATOM 0 H MET A 848 8.626 -4.972 -3.692 1.00 0.00 H new ATOM 0 HA MET A 848 6.582 -3.429 -2.192 1.00 0.00 H new ATOM 0 HB2 MET A 848 8.932 -3.340 -0.697 1.00 0.00 H new ATOM 0 HB3 MET A 848 7.487 -4.250 -0.305 1.00 0.00 H new ATOM 0 HG2 MET A 848 8.347 -6.257 -1.403 1.00 0.00 H new ATOM 0 HG3 MET A 848 9.674 -5.371 -2.126 1.00 0.00 H new ATOM 0 HE1 MET A 848 12.303 -5.183 -0.398 1.00 0.00 H new ATOM 0 HE2 MET A 848 11.131 -4.003 -1.033 1.00 0.00 H new ATOM 0 HE3 MET A 848 11.598 -3.958 0.684 1.00 0.00 H new ATOM 499 N GLU A 849 7.615 -1.508 -3.448 1.00 0.00 N ATOM 500 CA GLU A 849 8.216 -0.352 -4.089 1.00 0.00 C ATOM 501 C GLU A 849 7.828 0.941 -3.408 1.00 0.00 C ATOM 502 O GLU A 849 6.657 1.322 -3.388 1.00 0.00 O ATOM 503 CB GLU A 849 7.808 -0.297 -5.565 1.00 0.00 C ATOM 504 CG GLU A 849 8.690 -1.248 -6.382 1.00 0.00 C ATOM 505 CD GLU A 849 9.627 -0.451 -7.264 1.00 0.00 C ATOM 506 OE1 GLU A 849 10.628 0.012 -6.763 1.00 0.00 O ATOM 507 OE2 GLU A 849 9.332 -0.315 -8.430 1.00 0.00 O ATOM 0 H GLU A 849 6.596 -1.495 -3.415 1.00 0.00 H new ATOM 0 HA GLU A 849 9.297 -0.462 -4.007 1.00 0.00 H new ATOM 0 HB2 GLU A 849 6.760 -0.575 -5.673 1.00 0.00 H new ATOM 0 HB3 GLU A 849 7.908 0.721 -5.942 1.00 0.00 H new ATOM 0 HG2 GLU A 849 9.264 -1.890 -5.714 1.00 0.00 H new ATOM 0 HG3 GLU A 849 8.067 -1.900 -6.994 1.00 0.00 H new ATOM 510 N ASP A 850 8.831 1.654 -2.933 1.00 0.00 N ATOM 511 CA ASP A 850 8.626 2.958 -2.345 1.00 0.00 C ATOM 512 C ASP A 850 8.090 3.891 -3.413 1.00 0.00 C ATOM 513 O ASP A 850 7.255 4.757 -3.153 1.00 0.00 O ATOM 514 CB ASP A 850 9.958 3.494 -1.816 1.00 0.00 C ATOM 515 CG ASP A 850 9.734 4.719 -0.961 1.00 0.00 C ATOM 516 OD1 ASP A 850 9.332 5.724 -1.502 1.00 0.00 O ATOM 517 OD2 ASP A 850 9.974 4.637 0.227 1.00 0.00 O ATOM 0 H ASP A 850 9.803 1.346 -2.945 1.00 0.00 H new ATOM 0 HA ASP A 850 7.916 2.890 -1.520 1.00 0.00 H new ATOM 0 HB2 ASP A 850 10.461 2.723 -1.232 1.00 0.00 H new ATOM 0 HB3 ASP A 850 10.614 3.741 -2.650 1.00 0.00 H new ATOM 520 N GLN A 851 8.570 3.681 -4.632 1.00 0.00 N ATOM 521 CA GLN A 851 8.150 4.476 -5.773 1.00 0.00 C ATOM 522 C GLN A 851 6.633 4.487 -5.895 1.00 0.00 C ATOM 523 O GLN A 851 6.031 5.540 -6.021 1.00 0.00 O ATOM 524 CB GLN A 851 8.770 3.933 -7.071 1.00 0.00 C ATOM 525 CG GLN A 851 10.166 3.369 -6.787 1.00 0.00 C ATOM 526 CD GLN A 851 10.908 3.138 -8.094 1.00 0.00 C ATOM 527 OE1 GLN A 851 11.166 4.085 -8.838 1.00 0.00 O ATOM 528 NE2 GLN A 851 11.267 1.936 -8.425 1.00 0.00 N ATOM 0 H GLN A 851 9.256 2.960 -4.854 1.00 0.00 H new ATOM 0 HA GLN A 851 8.498 5.497 -5.614 1.00 0.00 H new ATOM 0 HB2 GLN A 851 8.133 3.155 -7.491 1.00 0.00 H new ATOM 0 HB3 GLN A 851 8.834 4.728 -7.814 1.00 0.00 H new ATOM 0 HG2 GLN A 851 10.726 4.061 -6.158 1.00 0.00 H new ATOM 0 HG3 GLN A 851 10.084 2.433 -6.235 1.00 0.00 H new ATOM 0 HE21 GLN A 851 11.053 1.152 -7.809 1.00 0.00 H new ATOM 0 HE22 GLN A 851 11.763 1.775 -9.302 1.00 0.00 H new ATOM 537 N ASP A 852 6.020 3.303 -5.849 1.00 0.00 N ATOM 538 CA ASP A 852 4.564 3.201 -5.973 1.00 0.00 C ATOM 539 C ASP A 852 3.893 4.051 -4.915 1.00 0.00 C ATOM 540 O ASP A 852 2.961 4.808 -5.206 1.00 0.00 O ATOM 541 CB ASP A 852 4.106 1.735 -5.844 1.00 0.00 C ATOM 542 CG ASP A 852 3.215 1.359 -7.022 1.00 0.00 C ATOM 543 OD1 ASP A 852 3.637 1.555 -8.145 1.00 0.00 O ATOM 544 OD2 ASP A 852 2.129 0.875 -6.791 1.00 0.00 O ATOM 0 H ASP A 852 6.501 2.412 -5.728 1.00 0.00 H new ATOM 0 HA ASP A 852 4.276 3.565 -6.959 1.00 0.00 H new ATOM 0 HB2 ASP A 852 4.974 1.076 -5.810 1.00 0.00 H new ATOM 0 HB3 ASP A 852 3.563 1.596 -4.909 1.00 0.00 H new ATOM 547 N LEU A 853 4.407 3.977 -3.699 1.00 0.00 N ATOM 548 CA LEU A 853 3.889 4.795 -2.618 1.00 0.00 C ATOM 549 C LEU A 853 4.039 6.264 -2.984 1.00 0.00 C ATOM 550 O LEU A 853 3.148 7.078 -2.736 1.00 0.00 O ATOM 551 CB LEU A 853 4.636 4.498 -1.314 1.00 0.00 C ATOM 552 CG LEU A 853 4.565 2.993 -1.002 1.00 0.00 C ATOM 553 CD1 LEU A 853 5.739 2.591 -0.105 1.00 0.00 C ATOM 554 CD2 LEU A 853 3.247 2.677 -0.286 1.00 0.00 C ATOM 0 H LEU A 853 5.178 3.362 -3.437 1.00 0.00 H new ATOM 0 HA LEU A 853 2.835 4.562 -2.468 1.00 0.00 H new ATOM 0 HB2 LEU A 853 5.676 4.812 -1.401 1.00 0.00 H new ATOM 0 HB3 LEU A 853 4.198 5.069 -0.495 1.00 0.00 H new ATOM 0 HG LEU A 853 4.617 2.433 -1.936 1.00 0.00 H new ATOM 0 HD11 LEU A 853 5.683 1.524 0.112 1.00 0.00 H new ATOM 0 HD12 LEU A 853 6.678 2.808 -0.615 1.00 0.00 H new ATOM 0 HD13 LEU A 853 5.694 3.154 0.827 1.00 0.00 H new ATOM 0 HD21 LEU A 853 3.199 1.610 -0.066 1.00 0.00 H new ATOM 0 HD22 LEU A 853 3.194 3.242 0.645 1.00 0.00 H new ATOM 0 HD23 LEU A 853 2.410 2.953 -0.927 1.00 0.00 H new ATOM 566 N LEU A 854 5.147 6.588 -3.623 1.00 0.00 N ATOM 567 CA LEU A 854 5.377 7.948 -4.076 1.00 0.00 C ATOM 568 C LEU A 854 4.472 8.251 -5.257 1.00 0.00 C ATOM 569 O LEU A 854 3.838 9.302 -5.312 1.00 0.00 O ATOM 570 CB LEU A 854 6.848 8.147 -4.471 1.00 0.00 C ATOM 571 CG LEU A 854 7.549 9.031 -3.426 1.00 0.00 C ATOM 572 CD1 LEU A 854 7.401 8.408 -2.037 1.00 0.00 C ATOM 573 CD2 LEU A 854 9.034 9.152 -3.769 1.00 0.00 C ATOM 0 H LEU A 854 5.898 5.933 -3.840 1.00 0.00 H new ATOM 0 HA LEU A 854 5.148 8.634 -3.260 1.00 0.00 H new ATOM 0 HB2 LEU A 854 7.350 7.182 -4.541 1.00 0.00 H new ATOM 0 HB3 LEU A 854 6.911 8.611 -5.455 1.00 0.00 H new ATOM 0 HG LEU A 854 7.091 10.020 -3.431 1.00 0.00 H new ATOM 0 HD11 LEU A 854 7.899 9.038 -1.301 1.00 0.00 H new ATOM 0 HD12 LEU A 854 6.343 8.324 -1.787 1.00 0.00 H new ATOM 0 HD13 LEU A 854 7.855 7.417 -2.033 1.00 0.00 H new ATOM 0 HD21 LEU A 854 9.529 9.779 -3.027 1.00 0.00 H new ATOM 0 HD22 LEU A 854 9.489 8.162 -3.769 1.00 0.00 H new ATOM 0 HD23 LEU A 854 9.144 9.602 -4.756 1.00 0.00 H new ATOM 585 N GLU A 855 4.390 7.311 -6.183 1.00 0.00 N ATOM 586 CA GLU A 855 3.540 7.460 -7.350 1.00 0.00 C ATOM 587 C GLU A 855 2.132 7.859 -6.928 1.00 0.00 C ATOM 588 O GLU A 855 1.599 8.874 -7.394 1.00 0.00 O ATOM 589 CB GLU A 855 3.509 6.155 -8.149 1.00 0.00 C ATOM 590 CG GLU A 855 4.935 5.789 -8.592 1.00 0.00 C ATOM 591 CD GLU A 855 5.025 5.773 -10.100 1.00 0.00 C ATOM 592 OE1 GLU A 855 5.002 6.835 -10.684 1.00 0.00 O ATOM 593 OE2 GLU A 855 5.110 4.700 -10.654 1.00 0.00 O ATOM 0 H GLU A 855 4.906 6.432 -6.148 1.00 0.00 H new ATOM 0 HA GLU A 855 3.948 8.247 -7.985 1.00 0.00 H new ATOM 0 HB2 GLU A 855 3.089 5.354 -7.541 1.00 0.00 H new ATOM 0 HB3 GLU A 855 2.863 6.265 -9.020 1.00 0.00 H new ATOM 0 HG2 GLU A 855 5.646 6.509 -8.186 1.00 0.00 H new ATOM 0 HG3 GLU A 855 5.208 4.812 -8.194 1.00 0.00 H new ATOM 596 N ILE A 856 1.543 7.089 -6.012 1.00 0.00 N ATOM 597 CA ILE A 856 0.214 7.417 -5.509 1.00 0.00 C ATOM 598 C ILE A 856 0.278 8.687 -4.655 1.00 0.00 C ATOM 599 O ILE A 856 -0.719 9.390 -4.485 1.00 0.00 O ATOM 600 CB ILE A 856 -0.388 6.241 -4.715 1.00 0.00 C ATOM 601 CG1 ILE A 856 0.379 6.037 -3.411 1.00 0.00 C ATOM 602 CG2 ILE A 856 -0.309 4.959 -5.551 1.00 0.00 C ATOM 603 CD1 ILE A 856 -0.025 4.700 -2.778 1.00 0.00 C ATOM 0 H ILE A 856 1.959 6.248 -5.611 1.00 0.00 H new ATOM 0 HA ILE A 856 -0.443 7.602 -6.359 1.00 0.00 H new ATOM 0 HB ILE A 856 -1.429 6.469 -4.487 1.00 0.00 H new ATOM 0 HG12 ILE A 856 1.452 6.050 -3.603 1.00 0.00 H new ATOM 0 HG13 ILE A 856 0.168 6.855 -2.722 1.00 0.00 H new ATOM 0 HG21 ILE A 856 -0.735 4.130 -4.987 1.00 0.00 H new ATOM 0 HG22 ILE A 856 -0.868 5.093 -6.477 1.00 0.00 H new ATOM 0 HG23 ILE A 856 0.733 4.741 -5.785 1.00 0.00 H new ATOM 0 HD11 ILE A 856 0.524 4.557 -1.847 1.00 0.00 H new ATOM 0 HD12 ILE A 856 -1.095 4.704 -2.571 1.00 0.00 H new ATOM 0 HD13 ILE A 856 0.208 3.887 -3.465 1.00 0.00 H new ATOM 614 N GLY A 857 1.484 9.026 -4.207 1.00 0.00 N ATOM 615 CA GLY A 857 1.710 10.267 -3.465 1.00 0.00 C ATOM 616 C GLY A 857 1.701 10.081 -1.946 1.00 0.00 C ATOM 617 O GLY A 857 1.217 10.956 -1.218 1.00 0.00 O ATOM 0 H GLY A 857 2.321 8.460 -4.344 1.00 0.00 H new ATOM 0 HA2 GLY A 857 2.668 10.691 -3.765 1.00 0.00 H new ATOM 0 HA3 GLY A 857 0.942 10.990 -3.739 1.00 0.00 H new ATOM 621 N ILE A 858 2.304 9.004 -1.460 1.00 0.00 N ATOM 622 CA ILE A 858 2.420 8.801 -0.014 1.00 0.00 C ATOM 623 C ILE A 858 3.571 9.654 0.526 1.00 0.00 C ATOM 624 O ILE A 858 4.730 9.467 0.139 1.00 0.00 O ATOM 625 CB ILE A 858 2.672 7.320 0.311 1.00 0.00 C ATOM 626 CG1 ILE A 858 1.546 6.448 -0.277 1.00 0.00 C ATOM 627 CG2 ILE A 858 2.729 7.122 1.828 1.00 0.00 C ATOM 628 CD1 ILE A 858 0.201 6.790 0.384 1.00 0.00 C ATOM 0 H ILE A 858 2.716 8.266 -2.031 1.00 0.00 H new ATOM 0 HA ILE A 858 1.485 9.100 0.459 1.00 0.00 H new ATOM 0 HB ILE A 858 3.623 7.022 -0.130 1.00 0.00 H new ATOM 0 HG12 ILE A 858 1.480 6.606 -1.353 1.00 0.00 H new ATOM 0 HG13 ILE A 858 1.776 5.394 -0.123 1.00 0.00 H new ATOM 0 HG21 ILE A 858 2.908 6.070 2.051 1.00 0.00 H new ATOM 0 HG22 ILE A 858 3.537 7.724 2.243 1.00 0.00 H new ATOM 0 HG23 ILE A 858 1.782 7.431 2.271 1.00 0.00 H new ATOM 0 HD11 ILE A 858 -0.583 6.165 -0.043 1.00 0.00 H new ATOM 0 HD12 ILE A 858 0.266 6.608 1.457 1.00 0.00 H new ATOM 0 HD13 ILE A 858 -0.035 7.839 0.207 1.00 0.00 H new ATOM 639 N LEU A 859 3.243 10.617 1.383 1.00 0.00 N ATOM 640 CA LEU A 859 4.254 11.527 1.922 1.00 0.00 C ATOM 641 C LEU A 859 4.966 10.941 3.143 1.00 0.00 C ATOM 642 O LEU A 859 6.115 10.507 3.051 1.00 0.00 O ATOM 643 CB LEU A 859 3.624 12.881 2.289 1.00 0.00 C ATOM 644 CG LEU A 859 2.184 12.679 2.790 1.00 0.00 C ATOM 645 CD1 LEU A 859 1.909 13.632 3.949 1.00 0.00 C ATOM 646 CD2 LEU A 859 1.202 12.968 1.651 1.00 0.00 C ATOM 0 H LEU A 859 2.295 10.788 1.718 1.00 0.00 H new ATOM 0 HA LEU A 859 4.998 11.673 1.139 1.00 0.00 H new ATOM 0 HB2 LEU A 859 4.220 13.370 3.060 1.00 0.00 H new ATOM 0 HB3 LEU A 859 3.625 13.538 1.420 1.00 0.00 H new ATOM 0 HG LEU A 859 2.059 11.650 3.127 1.00 0.00 H new ATOM 0 HD11 LEU A 859 0.888 13.489 4.304 1.00 0.00 H new ATOM 0 HD12 LEU A 859 2.607 13.429 4.761 1.00 0.00 H new ATOM 0 HD13 LEU A 859 2.035 14.661 3.612 1.00 0.00 H new ATOM 0 HD21 LEU A 859 0.181 12.825 2.006 1.00 0.00 H new ATOM 0 HD22 LEU A 859 1.328 13.997 1.314 1.00 0.00 H new ATOM 0 HD23 LEU A 859 1.397 12.288 0.822 1.00 0.00 H new ATOM 658 N ASN A 860 4.291 10.941 4.286 1.00 0.00 N ATOM 659 CA ASN A 860 4.886 10.429 5.521 1.00 0.00 C ATOM 660 C ASN A 860 5.384 9.003 5.336 1.00 0.00 C ATOM 661 O ASN A 860 4.593 8.061 5.271 1.00 0.00 O ATOM 662 CB ASN A 860 3.883 10.496 6.686 1.00 0.00 C ATOM 663 CG ASN A 860 2.477 10.130 6.219 1.00 0.00 C ATOM 664 OD1 ASN A 860 2.017 10.603 5.174 1.00 0.00 O ATOM 665 ND2 ASN A 860 1.759 9.326 6.931 1.00 0.00 N ATOM 0 H ASN A 860 3.337 11.287 4.387 1.00 0.00 H new ATOM 0 HA ASN A 860 5.739 11.063 5.764 1.00 0.00 H new ATOM 0 HB2 ASN A 860 4.195 9.816 7.479 1.00 0.00 H new ATOM 0 HB3 ASN A 860 3.879 11.500 7.110 1.00 0.00 H new ATOM 0 HD21 ASN A 860 0.815 9.083 6.630 1.00 0.00 H new ATOM 0 HD22 ASN A 860 2.136 8.934 7.794 1.00 0.00 H new ATOM 672 N SER A 861 6.701 8.853 5.230 1.00 0.00 N ATOM 673 CA SER A 861 7.314 7.544 5.020 1.00 0.00 C ATOM 674 C SER A 861 6.734 6.488 5.944 1.00 0.00 C ATOM 675 O SER A 861 6.696 5.311 5.592 1.00 0.00 O ATOM 676 CB SER A 861 8.824 7.630 5.194 1.00 0.00 C ATOM 677 OG SER A 861 9.336 8.600 4.283 1.00 0.00 O ATOM 0 H SER A 861 7.367 9.624 5.286 1.00 0.00 H new ATOM 0 HA SER A 861 7.090 7.241 3.997 1.00 0.00 H new ATOM 0 HB2 SER A 861 9.071 7.907 6.219 1.00 0.00 H new ATOM 0 HB3 SER A 861 9.282 6.658 5.008 1.00 0.00 H new ATOM 0 HG SER A 861 10.276 8.782 4.493 1.00 0.00 H new ATOM 683 N GLY A 862 6.234 6.907 7.091 1.00 0.00 N ATOM 684 CA GLY A 862 5.609 5.969 8.009 1.00 0.00 C ATOM 685 C GLY A 862 4.545 5.188 7.271 1.00 0.00 C ATOM 686 O GLY A 862 4.407 3.982 7.443 1.00 0.00 O ATOM 0 H GLY A 862 6.247 7.876 7.408 1.00 0.00 H new ATOM 0 HA2 GLY A 862 6.357 5.290 8.420 1.00 0.00 H new ATOM 0 HA3 GLY A 862 5.167 6.504 8.850 1.00 0.00 H new ATOM 690 N HIS A 863 3.848 5.876 6.380 1.00 0.00 N ATOM 691 CA HIS A 863 2.841 5.244 5.551 1.00 0.00 C ATOM 692 C HIS A 863 3.506 4.302 4.561 1.00 0.00 C ATOM 693 O HIS A 863 2.992 3.217 4.277 1.00 0.00 O ATOM 694 CB HIS A 863 2.039 6.307 4.807 1.00 0.00 C ATOM 695 CG HIS A 863 0.958 6.839 5.699 1.00 0.00 C ATOM 696 ND1 HIS A 863 1.011 6.714 7.079 1.00 0.00 N ATOM 697 CD2 HIS A 863 -0.206 7.508 5.426 1.00 0.00 C ATOM 698 CE1 HIS A 863 -0.093 7.295 7.578 1.00 0.00 C ATOM 699 NE2 HIS A 863 -0.868 7.795 6.613 1.00 0.00 N ATOM 0 H HIS A 863 3.964 6.876 6.214 1.00 0.00 H new ATOM 0 HA HIS A 863 2.164 4.671 6.184 1.00 0.00 H new ATOM 0 HB2 HIS A 863 2.696 7.118 4.492 1.00 0.00 H new ATOM 0 HB3 HIS A 863 1.602 5.881 3.904 1.00 0.00 H new ATOM 0 HD2 HIS A 863 -0.555 7.772 4.439 1.00 0.00 H new ATOM 0 HE1 HIS A 863 -0.325 7.351 8.631 1.00 0.00 H new ATOM 0 HE2 HIS A 863 -1.757 8.283 6.724 1.00 0.00 H new ATOM 704 N ARG A 864 4.668 4.706 4.066 1.00 0.00 N ATOM 705 CA ARG A 864 5.429 3.875 3.144 1.00 0.00 C ATOM 706 C ARG A 864 5.963 2.659 3.887 1.00 0.00 C ATOM 707 O ARG A 864 5.732 1.512 3.489 1.00 0.00 O ATOM 708 CB ARG A 864 6.609 4.670 2.541 1.00 0.00 C ATOM 709 CG ARG A 864 6.083 5.841 1.693 1.00 0.00 C ATOM 710 CD ARG A 864 7.232 6.438 0.854 1.00 0.00 C ATOM 711 NE ARG A 864 8.124 7.238 1.704 1.00 0.00 N ATOM 712 CZ ARG A 864 9.240 7.814 1.237 1.00 0.00 C ATOM 713 NH1 ARG A 864 9.637 7.596 0.017 1.00 0.00 N ATOM 714 NH2 ARG A 864 9.953 8.559 2.029 1.00 0.00 N ATOM 0 H ARG A 864 5.103 5.602 4.287 1.00 0.00 H new ATOM 0 HA ARG A 864 4.773 3.558 2.333 1.00 0.00 H new ATOM 0 HB2 ARG A 864 7.248 5.048 3.339 1.00 0.00 H new ATOM 0 HB3 ARG A 864 7.223 4.013 1.925 1.00 0.00 H new ATOM 0 HG2 ARG A 864 5.283 5.496 1.038 1.00 0.00 H new ATOM 0 HG3 ARG A 864 5.657 6.608 2.340 1.00 0.00 H new ATOM 0 HD2 ARG A 864 7.796 5.637 0.376 1.00 0.00 H new ATOM 0 HD3 ARG A 864 6.824 7.060 0.057 1.00 0.00 H new ATOM 0 HE ARG A 864 7.884 7.360 2.688 1.00 0.00 H new ATOM 0 HH11 ARG A 864 9.097 6.982 -0.593 1.00 0.00 H new ATOM 0 HH12 ARG A 864 10.488 8.039 -0.329 1.00 0.00 H new ATOM 0 HH21 ARG A 864 9.661 8.700 2.996 1.00 0.00 H new ATOM 0 HH22 ARG A 864 10.804 9.002 1.683 1.00 0.00 H new ATOM 717 N GLN A 865 6.656 2.926 4.985 1.00 0.00 N ATOM 718 CA GLN A 865 7.227 1.878 5.817 1.00 0.00 C ATOM 719 C GLN A 865 6.154 0.919 6.296 1.00 0.00 C ATOM 720 O GLN A 865 6.302 -0.300 6.183 1.00 0.00 O ATOM 721 CB GLN A 865 7.935 2.495 7.026 1.00 0.00 C ATOM 722 CG GLN A 865 9.086 3.384 6.552 1.00 0.00 C ATOM 723 CD GLN A 865 9.403 4.432 7.608 1.00 0.00 C ATOM 724 OE1 GLN A 865 8.613 5.348 7.831 1.00 0.00 O ATOM 725 NE2 GLN A 865 10.509 4.354 8.278 1.00 0.00 N ATOM 0 H GLN A 865 6.837 3.871 5.323 1.00 0.00 H new ATOM 0 HA GLN A 865 7.947 1.324 5.215 1.00 0.00 H new ATOM 0 HB2 GLN A 865 7.228 3.081 7.613 1.00 0.00 H new ATOM 0 HB3 GLN A 865 8.315 1.708 7.677 1.00 0.00 H new ATOM 0 HG2 GLN A 865 9.969 2.776 6.355 1.00 0.00 H new ATOM 0 HG3 GLN A 865 8.818 3.870 5.614 1.00 0.00 H new ATOM 0 HE21 GLN A 865 11.165 3.595 8.094 1.00 0.00 H new ATOM 0 HE22 GLN A 865 10.724 5.052 8.990 1.00 0.00 H new ATOM 734 N ARG A 866 5.079 1.466 6.851 1.00 0.00 N ATOM 735 CA ARG A 866 4.004 0.635 7.363 1.00 0.00 C ATOM 736 C ARG A 866 3.451 -0.250 6.265 1.00 0.00 C ATOM 737 O ARG A 866 3.322 -1.454 6.445 1.00 0.00 O ATOM 738 CB ARG A 866 2.891 1.496 7.965 1.00 0.00 C ATOM 739 CG ARG A 866 3.357 2.062 9.312 1.00 0.00 C ATOM 740 CD ARG A 866 2.304 3.032 9.852 1.00 0.00 C ATOM 741 NE ARG A 866 1.072 2.314 10.185 1.00 0.00 N ATOM 742 CZ ARG A 866 0.994 1.528 11.262 1.00 0.00 C ATOM 743 NH1 ARG A 866 2.033 1.388 12.034 1.00 0.00 N ATOM 744 NH2 ARG A 866 -0.111 0.904 11.537 1.00 0.00 N ATOM 0 H ARG A 866 4.932 2.470 6.956 1.00 0.00 H new ATOM 0 HA ARG A 866 4.409 0.001 8.151 1.00 0.00 H new ATOM 0 HB2 ARG A 866 2.637 2.309 7.285 1.00 0.00 H new ATOM 0 HB3 ARG A 866 1.988 0.900 8.101 1.00 0.00 H new ATOM 0 HG2 ARG A 866 3.518 1.251 10.023 1.00 0.00 H new ATOM 0 HG3 ARG A 866 4.311 2.575 9.192 1.00 0.00 H new ATOM 0 HD2 ARG A 866 2.688 3.539 10.737 1.00 0.00 H new ATOM 0 HD3 ARG A 866 2.094 3.802 9.109 1.00 0.00 H new ATOM 0 HE ARG A 866 0.256 2.416 9.582 1.00 0.00 H new ATOM 0 HH11 ARG A 866 2.901 1.877 11.815 1.00 0.00 H new ATOM 0 HH12 ARG A 866 1.979 0.789 12.858 1.00 0.00 H new ATOM 0 HH21 ARG A 866 -0.923 1.013 10.930 1.00 0.00 H new ATOM 0 HH22 ARG A 866 -0.167 0.305 12.360 1.00 0.00 H new ATOM 747 N ILE A 867 3.150 0.340 5.115 1.00 0.00 N ATOM 748 CA ILE A 867 2.646 -0.439 3.996 1.00 0.00 C ATOM 749 C ILE A 867 3.643 -1.524 3.629 1.00 0.00 C ATOM 750 O ILE A 867 3.291 -2.703 3.562 1.00 0.00 O ATOM 751 CB ILE A 867 2.376 0.464 2.784 1.00 0.00 C ATOM 752 CG1 ILE A 867 1.099 1.273 3.026 1.00 0.00 C ATOM 753 CG2 ILE A 867 2.202 -0.387 1.517 1.00 0.00 C ATOM 754 CD1 ILE A 867 -0.131 0.372 2.887 1.00 0.00 C ATOM 0 H ILE A 867 3.245 1.340 4.936 1.00 0.00 H new ATOM 0 HA ILE A 867 1.706 -0.904 4.293 1.00 0.00 H new ATOM 0 HB ILE A 867 3.223 1.137 2.649 1.00 0.00 H new ATOM 0 HG12 ILE A 867 1.124 1.716 4.021 1.00 0.00 H new ATOM 0 HG13 ILE A 867 1.040 2.095 2.312 1.00 0.00 H new ATOM 0 HG21 ILE A 867 2.011 0.265 0.664 1.00 0.00 H new ATOM 0 HG22 ILE A 867 3.110 -0.962 1.338 1.00 0.00 H new ATOM 0 HG23 ILE A 867 1.361 -1.068 1.649 1.00 0.00 H new ATOM 0 HD11 ILE A 867 -1.033 0.958 3.061 1.00 0.00 H new ATOM 0 HD12 ILE A 867 -0.161 -0.050 1.883 1.00 0.00 H new ATOM 0 HD13 ILE A 867 -0.076 -0.435 3.618 1.00 0.00 H new ATOM 765 N LEU A 868 4.893 -1.127 3.410 1.00 0.00 N ATOM 766 CA LEU A 868 5.931 -2.084 3.060 1.00 0.00 C ATOM 767 C LEU A 868 5.979 -3.189 4.096 1.00 0.00 C ATOM 768 O LEU A 868 5.855 -4.369 3.771 1.00 0.00 O ATOM 769 CB LEU A 868 7.300 -1.389 2.968 1.00 0.00 C ATOM 770 CG LEU A 868 8.013 -1.814 1.675 1.00 0.00 C ATOM 771 CD1 LEU A 868 7.390 -1.089 0.479 1.00 0.00 C ATOM 772 CD2 LEU A 868 9.497 -1.452 1.767 1.00 0.00 C ATOM 0 H LEU A 868 5.207 -0.158 3.468 1.00 0.00 H new ATOM 0 HA LEU A 868 5.696 -2.513 2.086 1.00 0.00 H new ATOM 0 HB2 LEU A 868 7.171 -0.307 2.984 1.00 0.00 H new ATOM 0 HB3 LEU A 868 7.910 -1.650 3.833 1.00 0.00 H new ATOM 0 HG LEU A 868 7.905 -2.891 1.544 1.00 0.00 H new ATOM 0 HD11 LEU A 868 7.898 -1.393 -0.436 1.00 0.00 H new ATOM 0 HD12 LEU A 868 6.333 -1.345 0.409 1.00 0.00 H new ATOM 0 HD13 LEU A 868 7.495 -0.012 0.611 1.00 0.00 H new ATOM 0 HD21 LEU A 868 10.003 -1.754 0.850 1.00 0.00 H new ATOM 0 HD22 LEU A 868 9.601 -0.375 1.902 1.00 0.00 H new ATOM 0 HD23 LEU A 868 9.946 -1.969 2.615 1.00 0.00 H new ATOM 784 N GLN A 869 6.115 -2.801 5.343 1.00 0.00 N ATOM 785 CA GLN A 869 6.142 -3.761 6.428 1.00 0.00 C ATOM 786 C GLN A 869 4.861 -4.575 6.449 1.00 0.00 C ATOM 787 O GLN A 869 4.890 -5.796 6.605 1.00 0.00 O ATOM 788 CB GLN A 869 6.322 -3.040 7.762 1.00 0.00 C ATOM 789 CG GLN A 869 7.742 -2.479 7.848 1.00 0.00 C ATOM 790 CD GLN A 869 8.676 -3.533 8.419 1.00 0.00 C ATOM 791 OE1 GLN A 869 8.861 -3.606 9.633 1.00 0.00 O ATOM 792 NE2 GLN A 869 9.267 -4.369 7.619 1.00 0.00 N ATOM 0 H GLN A 869 6.209 -1.828 5.634 1.00 0.00 H new ATOM 0 HA GLN A 869 6.983 -4.437 6.271 1.00 0.00 H new ATOM 0 HB2 GLN A 869 5.594 -2.234 7.853 1.00 0.00 H new ATOM 0 HB3 GLN A 869 6.140 -3.728 8.587 1.00 0.00 H new ATOM 0 HG2 GLN A 869 8.083 -2.174 6.859 1.00 0.00 H new ATOM 0 HG3 GLN A 869 7.754 -1.589 8.477 1.00 0.00 H new ATOM 0 HE21 GLN A 869 9.113 -4.308 6.613 1.00 0.00 H new ATOM 0 HE22 GLN A 869 9.885 -5.087 7.997 1.00 0.00 H new ATOM 801 N ALA A 870 3.738 -3.897 6.292 1.00 0.00 N ATOM 802 CA ALA A 870 2.451 -4.565 6.315 1.00 0.00 C ATOM 803 C ALA A 870 2.377 -5.626 5.230 1.00 0.00 C ATOM 804 O ALA A 870 2.024 -6.775 5.506 1.00 0.00 O ATOM 805 CB ALA A 870 1.318 -3.552 6.138 1.00 0.00 C ATOM 0 H ALA A 870 3.692 -2.888 6.148 1.00 0.00 H new ATOM 0 HA ALA A 870 2.338 -5.051 7.284 1.00 0.00 H new ATOM 0 HB1 ALA A 870 0.360 -4.071 6.158 1.00 0.00 H new ATOM 0 HB2 ALA A 870 1.352 -2.823 6.947 1.00 0.00 H new ATOM 0 HB3 ALA A 870 1.434 -3.040 5.183 1.00 0.00 H new ATOM 811 N ILE A 871 2.741 -5.262 4.000 1.00 0.00 N ATOM 812 CA ILE A 871 2.724 -6.231 2.922 1.00 0.00 C ATOM 813 C ILE A 871 3.792 -7.294 3.146 1.00 0.00 C ATOM 814 O ILE A 871 3.542 -8.485 2.970 1.00 0.00 O ATOM 815 CB ILE A 871 2.897 -5.558 1.545 1.00 0.00 C ATOM 816 CG1 ILE A 871 4.264 -4.877 1.442 1.00 0.00 C ATOM 817 CG2 ILE A 871 1.802 -4.517 1.336 1.00 0.00 C ATOM 818 CD1 ILE A 871 4.474 -4.378 0.009 1.00 0.00 C ATOM 0 H ILE A 871 3.043 -4.324 3.736 1.00 0.00 H new ATOM 0 HA ILE A 871 1.747 -6.713 2.924 1.00 0.00 H new ATOM 0 HB ILE A 871 2.827 -6.329 0.777 1.00 0.00 H new ATOM 0 HG12 ILE A 871 4.321 -4.043 2.142 1.00 0.00 H new ATOM 0 HG13 ILE A 871 5.053 -5.577 1.715 1.00 0.00 H new ATOM 0 HG21 ILE A 871 1.930 -4.045 0.362 1.00 0.00 H new ATOM 0 HG22 ILE A 871 0.826 -5.001 1.380 1.00 0.00 H new ATOM 0 HG23 ILE A 871 1.866 -3.759 2.117 1.00 0.00 H new ATOM 0 HD11 ILE A 871 5.447 -3.892 -0.068 1.00 0.00 H new ATOM 0 HD12 ILE A 871 4.434 -5.222 -0.680 1.00 0.00 H new ATOM 0 HD13 ILE A 871 3.691 -3.664 -0.246 1.00 0.00 H new ATOM 829 N GLN A 872 4.974 -6.860 3.566 1.00 0.00 N ATOM 830 CA GLN A 872 6.067 -7.787 3.840 1.00 0.00 C ATOM 831 C GLN A 872 5.631 -8.835 4.855 1.00 0.00 C ATOM 832 O GLN A 872 6.021 -10.001 4.768 1.00 0.00 O ATOM 833 CB GLN A 872 7.291 -7.030 4.378 1.00 0.00 C ATOM 834 CG GLN A 872 8.038 -6.350 3.223 1.00 0.00 C ATOM 835 CD GLN A 872 9.369 -5.796 3.718 1.00 0.00 C ATOM 836 OE1 GLN A 872 9.415 -5.082 4.729 1.00 0.00 O ATOM 837 NE2 GLN A 872 10.458 -6.081 3.075 1.00 0.00 N ATOM 0 H GLN A 872 5.200 -5.878 3.724 1.00 0.00 H new ATOM 0 HA GLN A 872 6.336 -8.282 2.907 1.00 0.00 H new ATOM 0 HB2 GLN A 872 6.976 -6.284 5.107 1.00 0.00 H new ATOM 0 HB3 GLN A 872 7.957 -7.720 4.896 1.00 0.00 H new ATOM 0 HG2 GLN A 872 8.209 -7.065 2.418 1.00 0.00 H new ATOM 0 HG3 GLN A 872 7.430 -5.545 2.810 1.00 0.00 H new ATOM 0 HE21 GLN A 872 10.420 -6.669 2.242 1.00 0.00 H new ATOM 0 HE22 GLN A 872 11.353 -5.717 3.402 1.00 0.00 H new ATOM 846 N LEU A 873 4.852 -8.404 5.838 1.00 0.00 N ATOM 847 CA LEU A 873 4.395 -9.294 6.902 1.00 0.00 C ATOM 848 C LEU A 873 3.235 -10.181 6.444 1.00 0.00 C ATOM 849 O LEU A 873 2.939 -11.194 7.080 1.00 0.00 O ATOM 850 CB LEU A 873 3.978 -8.478 8.136 1.00 0.00 C ATOM 851 CG LEU A 873 5.140 -8.408 9.144 1.00 0.00 C ATOM 852 CD1 LEU A 873 5.316 -9.767 9.831 1.00 0.00 C ATOM 853 CD2 LEU A 873 6.443 -8.029 8.424 1.00 0.00 C ATOM 0 H LEU A 873 4.522 -7.443 5.923 1.00 0.00 H new ATOM 0 HA LEU A 873 5.228 -9.946 7.164 1.00 0.00 H new ATOM 0 HB2 LEU A 873 3.687 -7.472 7.834 1.00 0.00 H new ATOM 0 HB3 LEU A 873 3.107 -8.934 8.605 1.00 0.00 H new ATOM 0 HG LEU A 873 4.909 -7.649 9.892 1.00 0.00 H new ATOM 0 HD11 LEU A 873 6.140 -9.711 10.543 1.00 0.00 H new ATOM 0 HD12 LEU A 873 4.399 -10.030 10.357 1.00 0.00 H new ATOM 0 HD13 LEU A 873 5.535 -10.528 9.082 1.00 0.00 H new ATOM 0 HD21 LEU A 873 7.258 -7.982 9.147 1.00 0.00 H new ATOM 0 HD22 LEU A 873 6.672 -8.779 7.667 1.00 0.00 H new ATOM 0 HD23 LEU A 873 6.325 -7.056 7.947 1.00 0.00 H new ATOM 865 N LEU A 874 2.574 -9.805 5.350 1.00 0.00 N ATOM 866 CA LEU A 874 1.451 -10.606 4.846 1.00 0.00 C ATOM 867 C LEU A 874 1.902 -12.042 4.598 1.00 0.00 C ATOM 868 O LEU A 874 3.057 -12.279 4.242 1.00 0.00 O ATOM 869 CB LEU A 874 0.889 -10.013 3.546 1.00 0.00 C ATOM 870 CG LEU A 874 0.063 -8.757 3.856 1.00 0.00 C ATOM 871 CD1 LEU A 874 -0.249 -8.017 2.557 1.00 0.00 C ATOM 872 CD2 LEU A 874 -1.253 -9.153 4.537 1.00 0.00 C ATOM 0 H LEU A 874 2.787 -8.971 4.804 1.00 0.00 H new ATOM 0 HA LEU A 874 0.664 -10.595 5.601 1.00 0.00 H new ATOM 0 HB2 LEU A 874 1.705 -9.763 2.868 1.00 0.00 H new ATOM 0 HB3 LEU A 874 0.268 -10.751 3.039 1.00 0.00 H new ATOM 0 HG LEU A 874 0.636 -8.110 4.521 1.00 0.00 H new ATOM 0 HD11 LEU A 874 -0.836 -7.125 2.778 1.00 0.00 H new ATOM 0 HD12 LEU A 874 0.682 -7.727 2.071 1.00 0.00 H new ATOM 0 HD13 LEU A 874 -0.817 -8.670 1.894 1.00 0.00 H new ATOM 0 HD21 LEU A 874 -1.834 -8.257 4.754 1.00 0.00 H new ATOM 0 HD22 LEU A 874 -1.824 -9.804 3.875 1.00 0.00 H new ATOM 0 HD23 LEU A 874 -1.037 -9.680 5.467 1.00 0.00 H new ATOM 884 N PRO A 875 1.023 -12.999 4.776 1.00 0.00 N ATOM 885 CA PRO A 875 1.352 -14.439 4.569 1.00 0.00 C ATOM 886 C PRO A 875 1.954 -14.685 3.190 1.00 0.00 C ATOM 887 O PRO A 875 1.300 -14.459 2.170 1.00 0.00 O ATOM 888 CB PRO A 875 -0.001 -15.165 4.717 1.00 0.00 C ATOM 889 CG PRO A 875 -1.047 -14.091 4.697 1.00 0.00 C ATOM 890 CD PRO A 875 -0.371 -12.817 5.188 1.00 0.00 C ATOM 0 HA PRO A 875 2.098 -14.793 5.280 1.00 0.00 H new ATOM 0 HB2 PRO A 875 -0.154 -15.875 3.904 1.00 0.00 H new ATOM 0 HB3 PRO A 875 -0.041 -15.732 5.647 1.00 0.00 H new ATOM 0 HG2 PRO A 875 -1.445 -13.956 3.691 1.00 0.00 H new ATOM 0 HG3 PRO A 875 -1.887 -14.356 5.339 1.00 0.00 H new ATOM 0 HD2 PRO A 875 -0.812 -11.928 4.737 1.00 0.00 H new ATOM 0 HD3 PRO A 875 -0.460 -12.704 6.268 1.00 0.00 H new ATOM 898 N LYS A 876 3.200 -15.135 3.168 1.00 0.00 N ATOM 899 CA LYS A 876 3.891 -15.406 1.919 1.00 0.00 C ATOM 900 C LYS A 876 3.357 -16.684 1.288 1.00 0.00 C ATOM 901 O LYS A 876 3.131 -16.683 0.104 1.00 0.00 O ATOM 902 CB LYS A 876 5.402 -15.535 2.171 1.00 0.00 C ATOM 903 CG LYS A 876 6.143 -15.778 0.847 1.00 0.00 C ATOM 904 CD LYS A 876 6.204 -14.480 0.030 1.00 0.00 C ATOM 905 CE LYS A 876 5.712 -14.752 -1.394 1.00 0.00 C ATOM 906 NZ LYS A 876 4.274 -15.117 -1.361 1.00 0.00 N ATOM 0 H LYS A 876 3.753 -15.320 4.005 1.00 0.00 H new ATOM 0 HA LYS A 876 3.715 -14.577 1.234 1.00 0.00 H new ATOM 0 HB2 LYS A 876 5.778 -14.628 2.645 1.00 0.00 H new ATOM 0 HB3 LYS A 876 5.594 -16.358 2.860 1.00 0.00 H new ATOM 0 HG2 LYS A 876 7.152 -16.139 1.047 1.00 0.00 H new ATOM 0 HG3 LYS A 876 5.635 -16.554 0.274 1.00 0.00 H new ATOM 0 HD2 LYS A 876 5.588 -13.713 0.499 1.00 0.00 H new ATOM 0 HD3 LYS A 876 7.225 -14.099 0.007 1.00 0.00 H new ATOM 0 HE2 LYS A 876 5.860 -13.869 -2.016 1.00 0.00 H new ATOM 0 HE3 LYS A 876 6.292 -15.558 -1.843 1.00 0.00 H new ATOM 0 HZ1 LYS A 876 3.928 -15.252 -2.332 1.00 0.00 H new ATOM 0 HZ2 LYS A 876 4.152 -15.999 -0.824 1.00 0.00 H new ATOM 0 HZ3 LYS A 876 3.733 -14.356 -0.903 1.00 0.00 H new TER 909 LYS A 876