USER MOD reduce.3.24.130724 H: found=0, std=0, add=493, rem=0, adj=10 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= 0.339 K(o=-2.2,f=-3.9) USER MOD Set 1.2: A 872 GLN : amide:sc= -2.52 K(o=-2.2,f=-7.1!) USER MOD Set 2.1: A 841 GLN : amide:sc= 1.14 K(o=2.8,f=-2.8) USER MOD Set 2.2: A 845 SER OG : rot 76:sc= 1.65 USER MOD Set 3.1: A 828 TYR OH : rot 144:sc=-0.00272! USER MOD Set 3.2: A 863 HIS : no HD1:sc= -0.307 K(o=-0.31,f=-17!) USER MOD Set 4.1: A 814 GLN : amide:sc= -1.74 K(o=-1.9,f=1.7) USER MOD Set 4.2: A 818 GLN : amide:sc= -0.141 K(o=-1.9,f=1.7) USER MOD Single : A 815 THR OG1 : rot 180:sc= 0.134 USER MOD Single : A 822 SER OG : rot 57:sc= 0.86 USER MOD Single : A 827 GLN : amide:sc= 0 K(o=0,f=-0.83) USER MOD Single : A 830 ASN : amide:sc= -1.13! X(o=-1.1!,f=-0.65) USER MOD Single : A 831 HIS : no HE2:sc= -0.0423 K(o=-0.042,f=-7.9!) USER MOD Single : A 833 MET CE :methyl -168:sc= -0.985 (180deg=-1.41) USER MOD Single : A 835 ASN : amide:sc= -0.137 K(o=-0.14,f=-8.5!) USER MOD Single : A 839 ASN : amide:sc= -0.763 K(o=-0.76,f=-11!) USER MOD Single : A 843 MET CE :methyl 149:sc= -1.14 (180deg=-4.59!) USER MOD Single : A 846 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 848 MET CE :methyl -139:sc= -0.0831 (180deg=-2.83!) USER MOD Single : A 851 GLN : amide:sc= 0.824 K(o=0.82,f=-0.53) USER MOD Single : A 860 ASN : amide:sc= -0.29 K(o=-0.29,f=-11!) USER MOD Single : A 861 SER OG : rot 180:sc= -0.905! USER MOD Single : A 865 GLN : amide:sc= -0.125 X(o=-0.13,f=-0.0068) USER MOD Single : A 876 LYS NZ :NH3+ -162:sc= 0 (180deg=-0.389) USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 814 -9.798 -10.315 1.863 1.00 0.00 N ATOM 2 CA GLN A 814 -10.884 -9.484 1.283 1.00 0.00 C ATOM 3 C GLN A 814 -10.276 -8.477 0.317 1.00 0.00 C ATOM 4 O GLN A 814 -9.105 -8.589 -0.059 1.00 0.00 O ATOM 5 CB GLN A 814 -11.627 -8.749 2.407 1.00 0.00 C ATOM 6 CG GLN A 814 -10.637 -7.903 3.216 1.00 0.00 C ATOM 7 CD GLN A 814 -10.227 -8.658 4.461 1.00 0.00 C ATOM 8 OE1 GLN A 814 -9.600 -9.717 4.362 1.00 0.00 O ATOM 9 NE2 GLN A 814 -10.548 -8.192 5.627 1.00 0.00 N ATOM 0 HA GLN A 814 -11.591 -10.119 0.749 1.00 0.00 H new ATOM 0 HB2 GLN A 814 -12.405 -8.112 1.986 1.00 0.00 H new ATOM 0 HB3 GLN A 814 -12.123 -9.468 3.059 1.00 0.00 H new ATOM 0 HG2 GLN A 814 -9.759 -7.674 2.611 1.00 0.00 H new ATOM 0 HG3 GLN A 814 -11.094 -6.952 3.489 1.00 0.00 H new ATOM 0 HE21 GLN A 814 -11.066 -7.316 5.701 1.00 0.00 H new ATOM 0 HE22 GLN A 814 -10.283 -8.701 6.470 1.00 0.00 H new ATOM 17 N THR A 815 -11.061 -7.480 -0.049 1.00 0.00 N ATOM 18 CA THR A 815 -10.612 -6.435 -0.944 1.00 0.00 C ATOM 19 C THR A 815 -9.753 -5.429 -0.181 1.00 0.00 C ATOM 20 O THR A 815 -9.712 -5.450 1.053 1.00 0.00 O ATOM 21 CB THR A 815 -11.825 -5.740 -1.583 1.00 0.00 C ATOM 22 OG1 THR A 815 -13.016 -6.169 -0.918 1.00 0.00 O ATOM 23 CG2 THR A 815 -11.914 -6.117 -3.065 1.00 0.00 C ATOM 0 H THR A 815 -12.025 -7.374 0.266 1.00 0.00 H new ATOM 0 HA THR A 815 -10.006 -6.874 -1.737 1.00 0.00 H new ATOM 0 HB THR A 815 -11.715 -4.660 -1.489 1.00 0.00 H new ATOM 0 HG1 THR A 815 -13.793 -5.727 -1.321 1.00 0.00 H new ATOM 0 HG21 THR A 815 -12.775 -5.623 -3.515 1.00 0.00 H new ATOM 0 HG22 THR A 815 -11.005 -5.800 -3.576 1.00 0.00 H new ATOM 0 HG23 THR A 815 -12.025 -7.197 -3.160 1.00 0.00 H new ATOM 30 N VAL A 816 -9.030 -4.590 -0.908 1.00 0.00 N ATOM 31 CA VAL A 816 -8.141 -3.624 -0.275 1.00 0.00 C ATOM 32 C VAL A 816 -8.940 -2.660 0.600 1.00 0.00 C ATOM 33 O VAL A 816 -9.803 -1.927 0.110 1.00 0.00 O ATOM 34 CB VAL A 816 -7.363 -2.838 -1.342 1.00 0.00 C ATOM 35 CG1 VAL A 816 -6.090 -2.248 -0.731 1.00 0.00 C ATOM 36 CG2 VAL A 816 -6.983 -3.772 -2.500 1.00 0.00 C ATOM 0 H VAL A 816 -9.040 -4.557 -1.927 1.00 0.00 H new ATOM 0 HA VAL A 816 -7.433 -4.166 0.353 1.00 0.00 H new ATOM 0 HB VAL A 816 -7.993 -2.031 -1.715 1.00 0.00 H new ATOM 0 HG11 VAL A 816 -5.544 -1.692 -1.494 1.00 0.00 H new ATOM 0 HG12 VAL A 816 -6.356 -1.577 0.086 1.00 0.00 H new ATOM 0 HG13 VAL A 816 -5.462 -3.053 -0.350 1.00 0.00 H new ATOM 0 HG21 VAL A 816 -6.432 -3.211 -3.254 1.00 0.00 H new ATOM 0 HG22 VAL A 816 -6.360 -4.583 -2.124 1.00 0.00 H new ATOM 0 HG23 VAL A 816 -7.888 -4.186 -2.945 1.00 0.00 H new ATOM 46 N GLY A 817 -8.658 -2.687 1.891 1.00 0.00 N ATOM 47 CA GLY A 817 -9.350 -1.839 2.854 1.00 0.00 C ATOM 48 C GLY A 817 -8.915 -2.182 4.268 1.00 0.00 C ATOM 49 O GLY A 817 -8.109 -1.466 4.872 1.00 0.00 O ATOM 0 H GLY A 817 -7.948 -3.293 2.302 1.00 0.00 H new ATOM 0 HA2 GLY A 817 -9.136 -0.791 2.645 1.00 0.00 H new ATOM 0 HA3 GLY A 817 -10.428 -1.970 2.756 1.00 0.00 H new ATOM 53 N GLN A 818 -9.418 -3.302 4.781 1.00 0.00 N ATOM 54 CA GLN A 818 -9.066 -3.751 6.123 1.00 0.00 C ATOM 55 C GLN A 818 -7.559 -3.769 6.281 1.00 0.00 C ATOM 56 O GLN A 818 -7.035 -3.443 7.333 1.00 0.00 O ATOM 57 CB GLN A 818 -9.626 -5.157 6.379 1.00 0.00 C ATOM 58 CG GLN A 818 -10.960 -5.067 7.133 1.00 0.00 C ATOM 59 CD GLN A 818 -10.928 -5.981 8.351 1.00 0.00 C ATOM 60 OE1 GLN A 818 -10.479 -7.127 8.258 1.00 0.00 O ATOM 61 NE2 GLN A 818 -11.370 -5.550 9.492 1.00 0.00 N ATOM 0 H GLN A 818 -10.069 -3.913 4.288 1.00 0.00 H new ATOM 0 HA GLN A 818 -9.499 -3.060 6.847 1.00 0.00 H new ATOM 0 HB2 GLN A 818 -9.770 -5.677 5.432 1.00 0.00 H new ATOM 0 HB3 GLN A 818 -8.911 -5.741 6.958 1.00 0.00 H new ATOM 0 HG2 GLN A 818 -11.144 -4.038 7.444 1.00 0.00 H new ATOM 0 HG3 GLN A 818 -11.780 -5.352 6.474 1.00 0.00 H new ATOM 0 HE21 GLN A 818 -11.741 -4.603 9.570 1.00 0.00 H new ATOM 0 HE22 GLN A 818 -11.346 -6.158 10.311 1.00 0.00 H new ATOM 70 N TRP A 819 -6.874 -4.119 5.217 1.00 0.00 N ATOM 71 CA TRP A 819 -5.421 -4.140 5.214 1.00 0.00 C ATOM 72 C TRP A 819 -4.888 -2.770 5.627 1.00 0.00 C ATOM 73 O TRP A 819 -4.081 -2.652 6.558 1.00 0.00 O ATOM 74 CB TRP A 819 -4.931 -4.505 3.807 1.00 0.00 C ATOM 75 CG TRP A 819 -3.438 -4.518 3.748 1.00 0.00 C ATOM 76 CD1 TRP A 819 -2.629 -5.267 4.532 1.00 0.00 C ATOM 77 CD2 TRP A 819 -2.569 -3.770 2.857 1.00 0.00 C ATOM 78 NE1 TRP A 819 -1.316 -5.022 4.172 1.00 0.00 N ATOM 79 CE2 TRP A 819 -1.232 -4.106 3.145 1.00 0.00 C ATOM 80 CE3 TRP A 819 -2.811 -2.839 1.831 1.00 0.00 C ATOM 81 CZ2 TRP A 819 -0.175 -3.543 2.445 1.00 0.00 C ATOM 82 CZ3 TRP A 819 -1.740 -2.268 1.123 1.00 0.00 C ATOM 83 CH2 TRP A 819 -0.423 -2.625 1.435 1.00 0.00 C ATOM 0 H TRP A 819 -7.300 -4.396 4.333 1.00 0.00 H new ATOM 0 HA TRP A 819 -5.056 -4.882 5.924 1.00 0.00 H new ATOM 0 HB2 TRP A 819 -5.318 -5.484 3.525 1.00 0.00 H new ATOM 0 HB3 TRP A 819 -5.321 -3.788 3.085 1.00 0.00 H new ATOM 0 HD1 TRP A 819 -2.954 -5.943 5.309 1.00 0.00 H new ATOM 0 HE1 TRP A 819 -0.509 -5.465 4.612 1.00 0.00 H new ATOM 0 HE3 TRP A 819 -3.826 -2.561 1.586 1.00 0.00 H new ATOM 0 HZ2 TRP A 819 0.841 -3.819 2.686 1.00 0.00 H new ATOM 0 HZ3 TRP A 819 -1.933 -1.553 0.337 1.00 0.00 H new ATOM 0 HH2 TRP A 819 0.399 -2.186 0.890 1.00 0.00 H new ATOM 89 N LEU A 820 -5.390 -1.736 4.965 1.00 0.00 N ATOM 90 CA LEU A 820 -5.006 -0.365 5.273 1.00 0.00 C ATOM 91 C LEU A 820 -5.495 0.016 6.662 1.00 0.00 C ATOM 92 O LEU A 820 -4.772 0.646 7.443 1.00 0.00 O ATOM 93 CB LEU A 820 -5.590 0.594 4.232 1.00 0.00 C ATOM 94 CG LEU A 820 -5.199 0.123 2.822 1.00 0.00 C ATOM 95 CD1 LEU A 820 -6.020 0.880 1.779 1.00 0.00 C ATOM 96 CD2 LEU A 820 -3.708 0.390 2.588 1.00 0.00 C ATOM 0 H LEU A 820 -6.068 -1.822 4.207 1.00 0.00 H new ATOM 0 HA LEU A 820 -3.919 -0.293 5.248 1.00 0.00 H new ATOM 0 HB2 LEU A 820 -6.675 0.632 4.326 1.00 0.00 H new ATOM 0 HB3 LEU A 820 -5.219 1.604 4.405 1.00 0.00 H new ATOM 0 HG LEU A 820 -5.397 -0.945 2.732 1.00 0.00 H new ATOM 0 HD11 LEU A 820 -5.740 0.543 0.781 1.00 0.00 H new ATOM 0 HD12 LEU A 820 -7.081 0.689 1.942 1.00 0.00 H new ATOM 0 HD13 LEU A 820 -5.826 1.949 1.869 1.00 0.00 H new ATOM 0 HD21 LEU A 820 -3.431 0.056 1.588 1.00 0.00 H new ATOM 0 HD22 LEU A 820 -3.511 1.458 2.681 1.00 0.00 H new ATOM 0 HD23 LEU A 820 -3.121 -0.154 3.328 1.00 0.00 H new ATOM 108 N GLU A 821 -6.713 -0.390 6.978 1.00 0.00 N ATOM 109 CA GLU A 821 -7.270 -0.116 8.289 1.00 0.00 C ATOM 110 C GLU A 821 -6.470 -0.852 9.352 1.00 0.00 C ATOM 111 O GLU A 821 -6.191 -0.309 10.415 1.00 0.00 O ATOM 112 CB GLU A 821 -8.736 -0.539 8.346 1.00 0.00 C ATOM 113 CG GLU A 821 -9.536 0.252 7.304 1.00 0.00 C ATOM 114 CD GLU A 821 -10.980 -0.191 7.317 1.00 0.00 C ATOM 115 OE1 GLU A 821 -11.214 -1.373 7.234 1.00 0.00 O ATOM 116 OE2 GLU A 821 -11.840 0.659 7.419 1.00 0.00 O ATOM 0 H GLU A 821 -7.329 -0.906 6.350 1.00 0.00 H new ATOM 0 HA GLU A 821 -7.214 0.956 8.478 1.00 0.00 H new ATOM 0 HB2 GLU A 821 -8.825 -1.608 8.154 1.00 0.00 H new ATOM 0 HB3 GLU A 821 -9.139 -0.360 9.343 1.00 0.00 H new ATOM 0 HG2 GLU A 821 -9.472 1.319 7.518 1.00 0.00 H new ATOM 0 HG3 GLU A 821 -9.109 0.099 6.313 1.00 0.00 H new ATOM 119 N SER A 822 -6.068 -2.076 9.040 1.00 0.00 N ATOM 120 CA SER A 822 -5.263 -2.869 9.959 1.00 0.00 C ATOM 121 C SER A 822 -4.020 -2.096 10.352 1.00 0.00 C ATOM 122 O SER A 822 -3.743 -1.908 11.538 1.00 0.00 O ATOM 123 CB SER A 822 -4.871 -4.200 9.313 1.00 0.00 C ATOM 124 OG SER A 822 -6.054 -4.916 8.954 1.00 0.00 O ATOM 0 H SER A 822 -6.286 -2.541 8.159 1.00 0.00 H new ATOM 0 HA SER A 822 -5.852 -3.077 10.852 1.00 0.00 H new ATOM 0 HB2 SER A 822 -4.257 -4.022 8.430 1.00 0.00 H new ATOM 0 HB3 SER A 822 -4.270 -4.790 10.005 1.00 0.00 H new ATOM 0 HG SER A 822 -6.602 -4.364 8.357 1.00 0.00 H new ATOM 130 N ILE A 823 -3.304 -1.592 9.355 1.00 0.00 N ATOM 131 CA ILE A 823 -2.128 -0.780 9.621 1.00 0.00 C ATOM 132 C ILE A 823 -2.552 0.614 10.079 1.00 0.00 C ATOM 133 O ILE A 823 -1.714 1.477 10.344 1.00 0.00 O ATOM 134 CB ILE A 823 -1.232 -0.690 8.375 1.00 0.00 C ATOM 135 CG1 ILE A 823 -2.028 -0.100 7.204 1.00 0.00 C ATOM 136 CG2 ILE A 823 -0.738 -2.090 7.997 1.00 0.00 C ATOM 137 CD1 ILE A 823 -1.169 -0.112 5.938 1.00 0.00 C ATOM 0 H ILE A 823 -3.515 -1.730 8.367 1.00 0.00 H new ATOM 0 HA ILE A 823 -1.551 -1.253 10.416 1.00 0.00 H new ATOM 0 HB ILE A 823 -0.379 -0.047 8.593 1.00 0.00 H new ATOM 0 HG12 ILE A 823 -2.938 -0.678 7.043 1.00 0.00 H new ATOM 0 HG13 ILE A 823 -2.335 0.920 7.437 1.00 0.00 H new ATOM 0 HG21 ILE A 823 -0.103 -2.025 7.114 1.00 0.00 H new ATOM 0 HG22 ILE A 823 -0.167 -2.510 8.825 1.00 0.00 H new ATOM 0 HG23 ILE A 823 -1.593 -2.732 7.783 1.00 0.00 H new ATOM 0 HD11 ILE A 823 -1.738 0.308 5.108 1.00 0.00 H new ATOM 0 HD12 ILE A 823 -0.272 0.485 6.102 1.00 0.00 H new ATOM 0 HD13 ILE A 823 -0.885 -1.137 5.701 1.00 0.00 H new ATOM 148 N GLY A 824 -3.860 0.817 10.183 1.00 0.00 N ATOM 149 CA GLY A 824 -4.411 2.088 10.627 1.00 0.00 C ATOM 150 C GLY A 824 -4.034 3.215 9.686 1.00 0.00 C ATOM 151 O GLY A 824 -3.675 4.305 10.132 1.00 0.00 O ATOM 0 H GLY A 824 -4.562 0.110 9.964 1.00 0.00 H new ATOM 0 HA2 GLY A 824 -5.497 2.013 10.690 1.00 0.00 H new ATOM 0 HA3 GLY A 824 -4.048 2.313 11.630 1.00 0.00 H new ATOM 155 N LEU A 825 -4.128 2.963 8.383 1.00 0.00 N ATOM 156 CA LEU A 825 -3.799 3.987 7.391 1.00 0.00 C ATOM 157 C LEU A 825 -4.906 4.127 6.344 1.00 0.00 C ATOM 158 O LEU A 825 -4.674 3.912 5.150 1.00 0.00 O ATOM 159 CB LEU A 825 -2.471 3.653 6.703 1.00 0.00 C ATOM 160 CG LEU A 825 -1.324 3.748 7.716 1.00 0.00 C ATOM 161 CD1 LEU A 825 -0.025 3.284 7.060 1.00 0.00 C ATOM 162 CD2 LEU A 825 -1.164 5.199 8.183 1.00 0.00 C ATOM 0 H LEU A 825 -4.426 2.070 7.991 1.00 0.00 H new ATOM 0 HA LEU A 825 -3.705 4.938 7.915 1.00 0.00 H new ATOM 0 HB2 LEU A 825 -2.512 2.649 6.280 1.00 0.00 H new ATOM 0 HB3 LEU A 825 -2.296 4.341 5.876 1.00 0.00 H new ATOM 0 HG LEU A 825 -1.550 3.114 8.573 1.00 0.00 H new ATOM 0 HD11 LEU A 825 0.791 3.351 7.780 1.00 0.00 H new ATOM 0 HD12 LEU A 825 -0.133 2.251 6.730 1.00 0.00 H new ATOM 0 HD13 LEU A 825 0.196 3.918 6.201 1.00 0.00 H new ATOM 0 HD21 LEU A 825 -0.348 5.262 8.903 1.00 0.00 H new ATOM 0 HD22 LEU A 825 -0.942 5.835 7.326 1.00 0.00 H new ATOM 0 HD23 LEU A 825 -2.089 5.534 8.653 1.00 0.00 H new ATOM 174 N PRO A 826 -6.089 4.516 6.758 1.00 0.00 N ATOM 175 CA PRO A 826 -7.236 4.725 5.823 1.00 0.00 C ATOM 176 C PRO A 826 -6.920 5.802 4.785 1.00 0.00 C ATOM 177 O PRO A 826 -5.931 6.525 4.919 1.00 0.00 O ATOM 178 CB PRO A 826 -8.385 5.183 6.734 1.00 0.00 C ATOM 179 CG PRO A 826 -7.988 4.777 8.119 1.00 0.00 C ATOM 180 CD PRO A 826 -6.463 4.793 8.154 1.00 0.00 C ATOM 0 HA PRO A 826 -7.473 3.823 5.259 1.00 0.00 H new ATOM 0 HB2 PRO A 826 -8.531 6.261 6.668 1.00 0.00 H new ATOM 0 HB3 PRO A 826 -9.326 4.716 6.443 1.00 0.00 H new ATOM 0 HG2 PRO A 826 -8.400 5.464 8.858 1.00 0.00 H new ATOM 0 HG3 PRO A 826 -8.371 3.785 8.357 1.00 0.00 H new ATOM 0 HD2 PRO A 826 -6.079 5.756 8.490 1.00 0.00 H new ATOM 0 HD3 PRO A 826 -6.068 4.038 8.834 1.00 0.00 H new ATOM 188 N GLN A 827 -7.766 5.905 3.765 1.00 0.00 N ATOM 189 CA GLN A 827 -7.595 6.896 2.690 1.00 0.00 C ATOM 190 C GLN A 827 -6.556 6.439 1.681 1.00 0.00 C ATOM 191 O GLN A 827 -6.247 7.155 0.722 1.00 0.00 O ATOM 192 CB GLN A 827 -7.213 8.280 3.249 1.00 0.00 C ATOM 193 CG GLN A 827 -8.210 8.698 4.337 1.00 0.00 C ATOM 194 CD GLN A 827 -7.764 10.004 4.978 1.00 0.00 C ATOM 195 OE1 GLN A 827 -7.106 10.826 4.329 1.00 0.00 O ATOM 196 NE2 GLN A 827 -8.073 10.252 6.212 1.00 0.00 N ATOM 0 H GLN A 827 -8.588 5.311 3.654 1.00 0.00 H new ATOM 0 HA GLN A 827 -8.557 6.985 2.185 1.00 0.00 H new ATOM 0 HB2 GLN A 827 -6.204 8.250 3.661 1.00 0.00 H new ATOM 0 HB3 GLN A 827 -7.208 9.017 2.446 1.00 0.00 H new ATOM 0 HG2 GLN A 827 -9.204 8.816 3.905 1.00 0.00 H new ATOM 0 HG3 GLN A 827 -8.282 7.918 5.095 1.00 0.00 H new ATOM 0 HE21 GLN A 827 -8.616 9.575 6.748 1.00 0.00 H new ATOM 0 HE22 GLN A 827 -7.774 11.125 6.647 1.00 0.00 H new ATOM 205 N TYR A 828 -6.033 5.239 1.872 1.00 0.00 N ATOM 206 CA TYR A 828 -5.053 4.702 0.943 1.00 0.00 C ATOM 207 C TYR A 828 -5.698 3.657 0.050 1.00 0.00 C ATOM 208 O TYR A 828 -5.081 3.175 -0.902 1.00 0.00 O ATOM 209 CB TYR A 828 -3.864 4.086 1.697 1.00 0.00 C ATOM 210 CG TYR A 828 -2.936 5.169 2.248 1.00 0.00 C ATOM 211 CD1 TYR A 828 -2.853 6.440 1.640 1.00 0.00 C ATOM 212 CD2 TYR A 828 -2.146 4.888 3.369 1.00 0.00 C ATOM 213 CE1 TYR A 828 -1.987 7.408 2.159 1.00 0.00 C ATOM 214 CE2 TYR A 828 -1.283 5.860 3.884 1.00 0.00 C ATOM 215 CZ TYR A 828 -1.204 7.120 3.280 1.00 0.00 C ATOM 216 OH TYR A 828 -0.352 8.074 3.790 1.00 0.00 O ATOM 0 H TYR A 828 -6.267 4.625 2.652 1.00 0.00 H new ATOM 0 HA TYR A 828 -4.683 5.521 0.326 1.00 0.00 H new ATOM 0 HB2 TYR A 828 -4.231 3.467 2.516 1.00 0.00 H new ATOM 0 HB3 TYR A 828 -3.306 3.431 1.028 1.00 0.00 H new ATOM 0 HD1 TYR A 828 -3.458 6.665 0.774 1.00 0.00 H new ATOM 0 HD2 TYR A 828 -2.203 3.917 3.838 1.00 0.00 H new ATOM 0 HE1 TYR A 828 -1.923 8.380 1.692 1.00 0.00 H new ATOM 0 HE2 TYR A 828 -0.676 5.638 4.749 1.00 0.00 H new ATOM 0 HH TYR A 828 -0.329 8.003 4.767 1.00 0.00 H new ATOM 222 N GLU A 829 -6.963 3.364 0.310 1.00 0.00 N ATOM 223 CA GLU A 829 -7.698 2.429 -0.518 1.00 0.00 C ATOM 224 C GLU A 829 -7.961 3.055 -1.878 1.00 0.00 C ATOM 225 O GLU A 829 -7.529 2.531 -2.910 1.00 0.00 O ATOM 226 CB GLU A 829 -9.020 1.991 0.170 1.00 0.00 C ATOM 227 CG GLU A 829 -10.005 3.172 0.313 1.00 0.00 C ATOM 228 CD GLU A 829 -9.346 4.341 1.020 1.00 0.00 C ATOM 229 OE1 GLU A 829 -9.107 4.235 2.202 1.00 0.00 O ATOM 230 OE2 GLU A 829 -9.081 5.321 0.366 1.00 0.00 O ATOM 0 H GLU A 829 -7.497 3.759 1.084 1.00 0.00 H new ATOM 0 HA GLU A 829 -7.098 1.530 -0.657 1.00 0.00 H new ATOM 0 HB2 GLU A 829 -9.487 1.195 -0.411 1.00 0.00 H new ATOM 0 HB3 GLU A 829 -8.799 1.579 1.155 1.00 0.00 H new ATOM 0 HG2 GLU A 829 -10.350 3.485 -0.672 1.00 0.00 H new ATOM 0 HG3 GLU A 829 -10.884 2.852 0.872 1.00 0.00 H new ATOM 233 N ASN A 830 -8.581 4.228 -1.867 1.00 0.00 N ATOM 234 CA ASN A 830 -8.819 4.969 -3.091 1.00 0.00 C ATOM 235 C ASN A 830 -7.507 5.169 -3.808 1.00 0.00 C ATOM 236 O ASN A 830 -7.418 5.017 -5.023 1.00 0.00 O ATOM 237 CB ASN A 830 -9.444 6.331 -2.785 1.00 0.00 C ATOM 238 CG ASN A 830 -10.882 6.163 -2.321 1.00 0.00 C ATOM 239 OD1 ASN A 830 -11.817 6.378 -3.097 1.00 0.00 O ATOM 240 ND2 ASN A 830 -11.123 5.796 -1.103 1.00 0.00 N ATOM 0 H ASN A 830 -8.927 4.684 -1.022 1.00 0.00 H new ATOM 0 HA ASN A 830 -9.509 4.404 -3.718 1.00 0.00 H new ATOM 0 HB2 ASN A 830 -8.864 6.839 -2.015 1.00 0.00 H new ATOM 0 HB3 ASN A 830 -9.414 6.960 -3.675 1.00 0.00 H new ATOM 0 HD21 ASN A 830 -12.086 5.685 -0.785 1.00 0.00 H new ATOM 0 HD22 ASN A 830 -10.350 5.618 -0.462 1.00 0.00 H new ATOM 247 N HIS A 831 -6.476 5.482 -3.033 1.00 0.00 N ATOM 248 CA HIS A 831 -5.145 5.675 -3.579 1.00 0.00 C ATOM 249 C HIS A 831 -4.721 4.442 -4.358 1.00 0.00 C ATOM 250 O HIS A 831 -4.363 4.531 -5.537 1.00 0.00 O ATOM 251 CB HIS A 831 -4.143 5.954 -2.453 1.00 0.00 C ATOM 252 CG HIS A 831 -4.144 7.427 -2.128 1.00 0.00 C ATOM 253 ND1 HIS A 831 -4.922 7.973 -1.110 1.00 0.00 N ATOM 254 CD2 HIS A 831 -3.465 8.480 -2.683 1.00 0.00 C ATOM 255 CE1 HIS A 831 -4.686 9.300 -1.092 1.00 0.00 C ATOM 256 NE2 HIS A 831 -3.804 9.659 -2.031 1.00 0.00 N ATOM 0 H HIS A 831 -6.540 5.607 -2.023 1.00 0.00 H new ATOM 0 HA HIS A 831 -5.163 6.533 -4.251 1.00 0.00 H new ATOM 0 HB2 HIS A 831 -4.406 5.376 -1.567 1.00 0.00 H new ATOM 0 HB3 HIS A 831 -3.144 5.639 -2.755 1.00 0.00 H new ATOM 0 HD1 HIS A 831 -5.554 7.463 -0.492 1.00 0.00 H new ATOM 0 HD2 HIS A 831 -2.769 8.405 -3.506 1.00 0.00 H new ATOM 0 HE1 HIS A 831 -5.152 9.989 -0.403 1.00 0.00 H new ATOM 261 N LEU A 832 -4.784 3.283 -3.709 1.00 0.00 N ATOM 262 CA LEU A 832 -4.436 2.039 -4.365 1.00 0.00 C ATOM 263 C LEU A 832 -5.277 1.871 -5.621 1.00 0.00 C ATOM 264 O LEU A 832 -4.746 1.658 -6.716 1.00 0.00 O ATOM 265 CB LEU A 832 -4.659 0.855 -3.415 1.00 0.00 C ATOM 266 CG LEU A 832 -3.311 0.400 -2.825 1.00 0.00 C ATOM 267 CD1 LEU A 832 -2.959 1.266 -1.613 1.00 0.00 C ATOM 268 CD2 LEU A 832 -3.408 -1.063 -2.383 1.00 0.00 C ATOM 0 H LEU A 832 -5.072 3.185 -2.735 1.00 0.00 H new ATOM 0 HA LEU A 832 -3.382 2.065 -4.641 1.00 0.00 H new ATOM 0 HB2 LEU A 832 -5.339 1.143 -2.613 1.00 0.00 H new ATOM 0 HB3 LEU A 832 -5.129 0.030 -3.951 1.00 0.00 H new ATOM 0 HG LEU A 832 -2.538 0.503 -3.586 1.00 0.00 H new ATOM 0 HD11 LEU A 832 -2.005 0.941 -1.198 1.00 0.00 H new ATOM 0 HD12 LEU A 832 -2.885 2.309 -1.920 1.00 0.00 H new ATOM 0 HD13 LEU A 832 -3.737 1.165 -0.856 1.00 0.00 H new ATOM 0 HD21 LEU A 832 -2.452 -1.381 -1.966 1.00 0.00 H new ATOM 0 HD22 LEU A 832 -4.186 -1.164 -1.626 1.00 0.00 H new ATOM 0 HD23 LEU A 832 -3.655 -1.687 -3.242 1.00 0.00 H new ATOM 280 N MET A 833 -6.585 2.022 -5.466 1.00 0.00 N ATOM 281 CA MET A 833 -7.498 1.928 -6.598 1.00 0.00 C ATOM 282 C MET A 833 -7.086 2.912 -7.686 1.00 0.00 C ATOM 283 O MET A 833 -6.984 2.551 -8.859 1.00 0.00 O ATOM 284 CB MET A 833 -8.932 2.224 -6.152 1.00 0.00 C ATOM 285 CG MET A 833 -9.366 1.210 -5.091 1.00 0.00 C ATOM 286 SD MET A 833 -9.299 -0.458 -5.787 1.00 0.00 S ATOM 287 CE MET A 833 -8.158 -1.168 -4.577 1.00 0.00 C ATOM 0 H MET A 833 -7.037 2.209 -4.571 1.00 0.00 H new ATOM 0 HA MET A 833 -7.453 0.914 -6.995 1.00 0.00 H new ATOM 0 HB2 MET A 833 -8.996 3.235 -5.749 1.00 0.00 H new ATOM 0 HB3 MET A 833 -9.605 2.179 -7.008 1.00 0.00 H new ATOM 0 HG2 MET A 833 -8.715 1.278 -4.220 1.00 0.00 H new ATOM 0 HG3 MET A 833 -10.377 1.433 -4.751 1.00 0.00 H new ATOM 0 HE1 MET A 833 -7.807 -2.137 -4.933 1.00 0.00 H new ATOM 0 HE2 MET A 833 -7.307 -0.500 -4.444 1.00 0.00 H new ATOM 0 HE3 MET A 833 -8.671 -1.295 -3.624 1.00 0.00 H new ATOM 297 N ALA A 834 -6.835 4.152 -7.287 1.00 0.00 N ATOM 298 CA ALA A 834 -6.420 5.189 -8.225 1.00 0.00 C ATOM 299 C ALA A 834 -5.184 4.744 -8.988 1.00 0.00 C ATOM 300 O ALA A 834 -5.020 5.058 -10.166 1.00 0.00 O ATOM 301 CB ALA A 834 -6.128 6.494 -7.484 1.00 0.00 C ATOM 0 H ALA A 834 -6.911 4.465 -6.319 1.00 0.00 H new ATOM 0 HA ALA A 834 -7.233 5.359 -8.931 1.00 0.00 H new ATOM 0 HB1 ALA A 834 -5.820 7.257 -8.199 1.00 0.00 H new ATOM 0 HB2 ALA A 834 -7.027 6.826 -6.964 1.00 0.00 H new ATOM 0 HB3 ALA A 834 -5.329 6.331 -6.760 1.00 0.00 H new ATOM 307 N ASN A 835 -4.327 3.998 -8.312 1.00 0.00 N ATOM 308 CA ASN A 835 -3.109 3.480 -8.929 1.00 0.00 C ATOM 309 C ASN A 835 -3.388 2.137 -9.593 1.00 0.00 C ATOM 310 O ASN A 835 -2.467 1.440 -10.026 1.00 0.00 O ATOM 311 CB ASN A 835 -1.999 3.323 -7.883 1.00 0.00 C ATOM 312 CG ASN A 835 -0.623 3.345 -8.556 1.00 0.00 C ATOM 313 OD1 ASN A 835 0.294 4.002 -8.071 1.00 0.00 O ATOM 314 ND2 ASN A 835 -0.425 2.668 -9.645 1.00 0.00 N ATOM 0 H ASN A 835 -4.449 3.735 -7.334 1.00 0.00 H new ATOM 0 HA ASN A 835 -2.777 4.191 -9.686 1.00 0.00 H new ATOM 0 HB2 ASN A 835 -2.065 4.127 -7.150 1.00 0.00 H new ATOM 0 HB3 ASN A 835 -2.131 2.386 -7.341 1.00 0.00 H new ATOM 0 HD21 ASN A 835 0.490 2.683 -10.095 1.00 0.00 H new ATOM 0 HD22 ASN A 835 -1.184 2.121 -10.051 1.00 0.00 H new ATOM 321 N GLY A 836 -4.655 1.753 -9.619 1.00 0.00 N ATOM 322 CA GLY A 836 -5.047 0.475 -10.192 1.00 0.00 C ATOM 323 C GLY A 836 -4.476 -0.667 -9.378 1.00 0.00 C ATOM 324 O GLY A 836 -4.311 -1.781 -9.879 1.00 0.00 O ATOM 0 H GLY A 836 -5.428 2.307 -9.251 1.00 0.00 H new ATOM 0 HA2 GLY A 836 -6.134 0.401 -10.221 1.00 0.00 H new ATOM 0 HA3 GLY A 836 -4.695 0.408 -11.221 1.00 0.00 H new ATOM 328 N PHE A 837 -4.185 -0.392 -8.114 1.00 0.00 N ATOM 329 CA PHE A 837 -3.643 -1.400 -7.225 1.00 0.00 C ATOM 330 C PHE A 837 -4.767 -2.146 -6.538 1.00 0.00 C ATOM 331 O PHE A 837 -5.655 -1.531 -5.946 1.00 0.00 O ATOM 332 CB PHE A 837 -2.735 -0.758 -6.167 1.00 0.00 C ATOM 333 CG PHE A 837 -1.285 -0.882 -6.580 1.00 0.00 C ATOM 334 CD1 PHE A 837 -0.759 -2.131 -6.933 1.00 0.00 C ATOM 335 CD2 PHE A 837 -0.466 0.253 -6.607 1.00 0.00 C ATOM 336 CE1 PHE A 837 0.581 -2.242 -7.311 1.00 0.00 C ATOM 337 CE2 PHE A 837 0.873 0.139 -6.984 1.00 0.00 C ATOM 338 CZ PHE A 837 1.397 -1.108 -7.337 1.00 0.00 C ATOM 0 H PHE A 837 -4.317 0.524 -7.684 1.00 0.00 H new ATOM 0 HA PHE A 837 -3.053 -2.098 -7.820 1.00 0.00 H new ATOM 0 HB2 PHE A 837 -2.997 0.293 -6.042 1.00 0.00 H new ATOM 0 HB3 PHE A 837 -2.889 -1.242 -5.203 1.00 0.00 H new ATOM 0 HD1 PHE A 837 -1.389 -3.008 -6.913 1.00 0.00 H new ATOM 0 HD2 PHE A 837 -0.870 1.217 -6.336 1.00 0.00 H new ATOM 0 HE1 PHE A 837 0.987 -3.205 -7.583 1.00 0.00 H new ATOM 0 HE2 PHE A 837 1.505 1.015 -7.003 1.00 0.00 H new ATOM 0 HZ PHE A 837 2.433 -1.195 -7.630 1.00 0.00 H new ATOM 344 N ASP A 838 -4.719 -3.461 -6.604 1.00 0.00 N ATOM 345 CA ASP A 838 -5.724 -4.297 -5.960 1.00 0.00 C ATOM 346 C ASP A 838 -5.085 -5.562 -5.437 1.00 0.00 C ATOM 347 O ASP A 838 -3.928 -5.859 -5.755 1.00 0.00 O ATOM 348 CB ASP A 838 -6.850 -4.657 -6.937 1.00 0.00 C ATOM 349 CG ASP A 838 -8.188 -4.690 -6.210 1.00 0.00 C ATOM 350 OD1 ASP A 838 -8.222 -5.147 -5.084 1.00 0.00 O ATOM 351 OD2 ASP A 838 -9.162 -4.265 -6.792 1.00 0.00 O ATOM 0 H ASP A 838 -3.993 -3.980 -7.098 1.00 0.00 H new ATOM 0 HA ASP A 838 -6.152 -3.733 -5.131 1.00 0.00 H new ATOM 0 HB2 ASP A 838 -6.886 -3.928 -7.746 1.00 0.00 H new ATOM 0 HB3 ASP A 838 -6.651 -5.628 -7.391 1.00 0.00 H new ATOM 354 N ASN A 839 -5.832 -6.306 -4.640 1.00 0.00 N ATOM 355 CA ASN A 839 -5.331 -7.549 -4.060 1.00 0.00 C ATOM 356 C ASN A 839 -4.053 -7.288 -3.282 1.00 0.00 C ATOM 357 O ASN A 839 -2.945 -7.576 -3.758 1.00 0.00 O ATOM 358 CB ASN A 839 -5.075 -8.589 -5.150 1.00 0.00 C ATOM 359 CG ASN A 839 -4.964 -9.974 -4.527 1.00 0.00 C ATOM 360 OD1 ASN A 839 -3.960 -10.293 -3.884 1.00 0.00 O ATOM 361 ND2 ASN A 839 -5.933 -10.822 -4.674 1.00 0.00 N ATOM 0 H ASN A 839 -6.790 -6.074 -4.377 1.00 0.00 H new ATOM 0 HA ASN A 839 -6.088 -7.939 -3.380 1.00 0.00 H new ATOM 0 HB2 ASN A 839 -5.885 -8.572 -5.879 1.00 0.00 H new ATOM 0 HB3 ASN A 839 -4.158 -8.348 -5.687 1.00 0.00 H new ATOM 0 HD21 ASN A 839 -5.865 -11.751 -4.259 1.00 0.00 H new ATOM 0 HD22 ASN A 839 -6.764 -10.560 -5.205 1.00 0.00 H new ATOM 368 N VAL A 840 -4.205 -6.722 -2.095 1.00 0.00 N ATOM 369 CA VAL A 840 -3.062 -6.401 -1.256 1.00 0.00 C ATOM 370 C VAL A 840 -2.087 -7.570 -1.206 1.00 0.00 C ATOM 371 O VAL A 840 -0.868 -7.379 -1.242 1.00 0.00 O ATOM 372 CB VAL A 840 -3.528 -6.023 0.160 1.00 0.00 C ATOM 373 CG1 VAL A 840 -4.430 -4.791 0.085 1.00 0.00 C ATOM 374 CG2 VAL A 840 -4.320 -7.180 0.782 1.00 0.00 C ATOM 0 H VAL A 840 -5.109 -6.476 -1.691 1.00 0.00 H new ATOM 0 HA VAL A 840 -2.545 -5.545 -1.690 1.00 0.00 H new ATOM 0 HB VAL A 840 -2.653 -5.811 0.775 1.00 0.00 H new ATOM 0 HG11 VAL A 840 -4.762 -4.521 1.088 1.00 0.00 H new ATOM 0 HG12 VAL A 840 -3.875 -3.960 -0.350 1.00 0.00 H new ATOM 0 HG13 VAL A 840 -5.298 -5.013 -0.537 1.00 0.00 H new ATOM 0 HG21 VAL A 840 -4.645 -6.901 1.784 1.00 0.00 H new ATOM 0 HG22 VAL A 840 -5.192 -7.397 0.165 1.00 0.00 H new ATOM 0 HG23 VAL A 840 -3.687 -8.065 0.839 1.00 0.00 H new ATOM 384 N GLN A 841 -2.628 -8.778 -1.146 1.00 0.00 N ATOM 385 CA GLN A 841 -1.802 -9.969 -1.111 1.00 0.00 C ATOM 386 C GLN A 841 -0.912 -10.024 -2.336 1.00 0.00 C ATOM 387 O GLN A 841 0.315 -10.039 -2.221 1.00 0.00 O ATOM 388 CB GLN A 841 -2.674 -11.227 -1.039 1.00 0.00 C ATOM 389 CG GLN A 841 -1.792 -12.476 -1.111 1.00 0.00 C ATOM 390 CD GLN A 841 -0.905 -12.551 0.123 1.00 0.00 C ATOM 391 OE1 GLN A 841 -1.404 -12.775 1.230 1.00 0.00 O ATOM 392 NE2 GLN A 841 0.375 -12.369 0.008 1.00 0.00 N ATOM 0 H GLN A 841 -3.632 -8.956 -1.121 1.00 0.00 H new ATOM 0 HA GLN A 841 -1.176 -9.928 -0.219 1.00 0.00 H new ATOM 0 HB2 GLN A 841 -3.248 -11.230 -0.113 1.00 0.00 H new ATOM 0 HB3 GLN A 841 -3.392 -11.230 -1.859 1.00 0.00 H new ATOM 0 HG2 GLN A 841 -2.414 -13.369 -1.178 1.00 0.00 H new ATOM 0 HG3 GLN A 841 -1.178 -12.447 -2.011 1.00 0.00 H new ATOM 0 HE21 GLN A 841 0.784 -12.184 -0.908 1.00 0.00 H new ATOM 0 HE22 GLN A 841 0.972 -12.411 0.834 1.00 0.00 H new ATOM 401 N PHE A 842 -1.528 -10.031 -3.511 1.00 0.00 N ATOM 402 CA PHE A 842 -0.765 -10.058 -4.746 1.00 0.00 C ATOM 403 C PHE A 842 0.286 -8.976 -4.704 1.00 0.00 C ATOM 404 O PHE A 842 1.461 -9.228 -4.953 1.00 0.00 O ATOM 405 CB PHE A 842 -1.680 -9.853 -5.959 1.00 0.00 C ATOM 406 CG PHE A 842 -1.077 -10.532 -7.170 1.00 0.00 C ATOM 407 CD1 PHE A 842 -1.229 -11.913 -7.349 1.00 0.00 C ATOM 408 CD2 PHE A 842 -0.369 -9.780 -8.113 1.00 0.00 C ATOM 409 CE1 PHE A 842 -0.674 -12.538 -8.470 1.00 0.00 C ATOM 410 CE2 PHE A 842 0.185 -10.406 -9.234 1.00 0.00 C ATOM 411 CZ PHE A 842 0.032 -11.785 -9.413 1.00 0.00 C ATOM 0 H PHE A 842 -2.541 -10.019 -3.632 1.00 0.00 H new ATOM 0 HA PHE A 842 -0.287 -11.033 -4.844 1.00 0.00 H new ATOM 0 HB2 PHE A 842 -2.669 -10.263 -5.755 1.00 0.00 H new ATOM 0 HB3 PHE A 842 -1.810 -8.788 -6.153 1.00 0.00 H new ATOM 0 HD1 PHE A 842 -1.775 -12.495 -6.621 1.00 0.00 H new ATOM 0 HD2 PHE A 842 -0.250 -8.715 -7.975 1.00 0.00 H new ATOM 0 HE1 PHE A 842 -0.791 -13.603 -8.607 1.00 0.00 H new ATOM 0 HE2 PHE A 842 0.731 -9.825 -9.962 1.00 0.00 H new ATOM 0 HZ PHE A 842 0.459 -12.268 -10.279 1.00 0.00 H new ATOM 417 N MET A 843 -0.135 -7.777 -4.324 1.00 0.00 N ATOM 418 CA MET A 843 0.787 -6.663 -4.202 1.00 0.00 C ATOM 419 C MET A 843 1.938 -7.033 -3.281 1.00 0.00 C ATOM 420 O MET A 843 3.104 -6.974 -3.673 1.00 0.00 O ATOM 421 CB MET A 843 0.065 -5.431 -3.641 1.00 0.00 C ATOM 422 CG MET A 843 -0.880 -4.855 -4.697 1.00 0.00 C ATOM 423 SD MET A 843 -1.711 -3.389 -4.028 1.00 0.00 S ATOM 424 CE MET A 843 -0.231 -2.378 -3.758 1.00 0.00 C ATOM 0 H MET A 843 -1.104 -7.555 -4.097 1.00 0.00 H new ATOM 0 HA MET A 843 1.176 -6.431 -5.193 1.00 0.00 H new ATOM 0 HB2 MET A 843 -0.497 -5.704 -2.748 1.00 0.00 H new ATOM 0 HB3 MET A 843 0.793 -4.677 -3.342 1.00 0.00 H new ATOM 0 HG2 MET A 843 -0.322 -4.592 -5.595 1.00 0.00 H new ATOM 0 HG3 MET A 843 -1.617 -5.603 -4.988 1.00 0.00 H new ATOM 0 HE1 MET A 843 -0.482 -1.325 -3.882 1.00 0.00 H new ATOM 0 HE2 MET A 843 0.144 -2.545 -2.748 1.00 0.00 H new ATOM 0 HE3 MET A 843 0.536 -2.656 -4.481 1.00 0.00 H new ATOM 434 N GLY A 844 1.605 -7.429 -2.063 1.00 0.00 N ATOM 435 CA GLY A 844 2.614 -7.799 -1.078 1.00 0.00 C ATOM 436 C GLY A 844 3.421 -8.994 -1.531 1.00 0.00 C ATOM 437 O GLY A 844 4.484 -9.280 -0.976 1.00 0.00 O ATOM 0 H GLY A 844 0.644 -7.503 -1.731 1.00 0.00 H new ATOM 0 HA2 GLY A 844 3.280 -6.954 -0.904 1.00 0.00 H new ATOM 0 HA3 GLY A 844 2.130 -8.025 -0.128 1.00 0.00 H new ATOM 441 N SER A 845 2.931 -9.678 -2.543 1.00 0.00 N ATOM 442 CA SER A 845 3.625 -10.832 -3.081 1.00 0.00 C ATOM 443 C SER A 845 4.198 -10.512 -4.453 1.00 0.00 C ATOM 444 O SER A 845 4.765 -11.384 -5.120 1.00 0.00 O ATOM 445 CB SER A 845 2.665 -12.018 -3.193 1.00 0.00 C ATOM 446 OG SER A 845 1.688 -11.952 -2.144 1.00 0.00 O ATOM 0 H SER A 845 2.053 -9.455 -3.012 1.00 0.00 H new ATOM 0 HA SER A 845 4.440 -11.090 -2.405 1.00 0.00 H new ATOM 0 HB2 SER A 845 2.171 -12.007 -4.164 1.00 0.00 H new ATOM 0 HB3 SER A 845 3.220 -12.954 -3.128 1.00 0.00 H new ATOM 0 HG SER A 845 1.022 -11.267 -2.360 1.00 0.00 H new ATOM 452 N ASN A 846 4.008 -9.273 -4.897 1.00 0.00 N ATOM 453 CA ASN A 846 4.467 -8.872 -6.226 1.00 0.00 C ATOM 454 C ASN A 846 5.244 -7.563 -6.195 1.00 0.00 C ATOM 455 O ASN A 846 6.362 -7.484 -6.712 1.00 0.00 O ATOM 456 CB ASN A 846 3.271 -8.732 -7.170 1.00 0.00 C ATOM 457 CG ASN A 846 3.740 -8.274 -8.543 1.00 0.00 C ATOM 458 OD1 ASN A 846 4.462 -9.001 -9.225 1.00 0.00 O ATOM 459 ND2 ASN A 846 3.374 -7.115 -8.991 1.00 0.00 N ATOM 0 H ASN A 846 3.545 -8.536 -4.365 1.00 0.00 H new ATOM 0 HA ASN A 846 5.140 -9.651 -6.585 1.00 0.00 H new ATOM 0 HB2 ASN A 846 2.751 -9.686 -7.254 1.00 0.00 H new ATOM 0 HB3 ASN A 846 2.558 -8.015 -6.763 1.00 0.00 H new ATOM 0 HD21 ASN A 846 3.684 -6.803 -9.911 1.00 0.00 H new ATOM 0 HD22 ASN A 846 2.776 -6.515 -8.424 1.00 0.00 H new ATOM 466 N VAL A 847 4.639 -6.527 -5.632 1.00 0.00 N ATOM 467 CA VAL A 847 5.265 -5.211 -5.602 1.00 0.00 C ATOM 468 C VAL A 847 5.733 -4.840 -4.200 1.00 0.00 C ATOM 469 O VAL A 847 4.928 -4.697 -3.277 1.00 0.00 O ATOM 470 CB VAL A 847 4.287 -4.145 -6.146 1.00 0.00 C ATOM 471 CG1 VAL A 847 2.873 -4.420 -5.635 1.00 0.00 C ATOM 472 CG2 VAL A 847 4.723 -2.744 -5.694 1.00 0.00 C ATOM 0 H VAL A 847 3.720 -6.570 -5.192 1.00 0.00 H new ATOM 0 HA VAL A 847 6.147 -5.246 -6.241 1.00 0.00 H new ATOM 0 HB VAL A 847 4.296 -4.193 -7.235 1.00 0.00 H new ATOM 0 HG11 VAL A 847 2.192 -3.663 -6.024 1.00 0.00 H new ATOM 0 HG12 VAL A 847 2.550 -5.406 -5.970 1.00 0.00 H new ATOM 0 HG13 VAL A 847 2.867 -4.388 -4.545 1.00 0.00 H new ATOM 0 HG21 VAL A 847 4.026 -2.002 -6.084 1.00 0.00 H new ATOM 0 HG22 VAL A 847 4.729 -2.699 -4.605 1.00 0.00 H new ATOM 0 HG23 VAL A 847 5.724 -2.535 -6.072 1.00 0.00 H new ATOM 482 N MET A 848 7.030 -4.627 -4.068 1.00 0.00 N ATOM 483 CA MET A 848 7.614 -4.196 -2.810 1.00 0.00 C ATOM 484 C MET A 848 8.681 -3.153 -3.093 1.00 0.00 C ATOM 485 O MET A 848 9.788 -3.492 -3.524 1.00 0.00 O ATOM 486 CB MET A 848 8.233 -5.394 -2.067 1.00 0.00 C ATOM 487 CG MET A 848 7.382 -6.650 -2.299 1.00 0.00 C ATOM 488 SD MET A 848 8.123 -8.051 -1.424 1.00 0.00 S ATOM 489 CE MET A 848 7.206 -9.366 -2.267 1.00 0.00 C ATOM 0 H MET A 848 7.704 -4.747 -4.824 1.00 0.00 H new ATOM 0 HA MET A 848 6.836 -3.766 -2.179 1.00 0.00 H new ATOM 0 HB2 MET A 848 9.251 -5.564 -2.418 1.00 0.00 H new ATOM 0 HB3 MET A 848 8.295 -5.179 -1.000 1.00 0.00 H new ATOM 0 HG2 MET A 848 6.365 -6.483 -1.945 1.00 0.00 H new ATOM 0 HG3 MET A 848 7.317 -6.867 -3.365 1.00 0.00 H new ATOM 0 HE1 MET A 848 6.910 -10.125 -1.543 1.00 0.00 H new ATOM 0 HE2 MET A 848 6.317 -8.946 -2.737 1.00 0.00 H new ATOM 0 HE3 MET A 848 7.839 -9.820 -3.030 1.00 0.00 H new ATOM 499 N GLU A 849 8.340 -1.889 -2.887 1.00 0.00 N ATOM 500 CA GLU A 849 9.262 -0.789 -3.162 1.00 0.00 C ATOM 501 C GLU A 849 8.748 0.502 -2.553 1.00 0.00 C ATOM 502 O GLU A 849 7.542 0.684 -2.392 1.00 0.00 O ATOM 503 CB GLU A 849 9.412 -0.590 -4.677 1.00 0.00 C ATOM 504 CG GLU A 849 10.621 -1.367 -5.202 1.00 0.00 C ATOM 505 CD GLU A 849 11.125 -0.723 -6.473 1.00 0.00 C ATOM 506 OE1 GLU A 849 10.607 -1.049 -7.518 1.00 0.00 O ATOM 507 OE2 GLU A 849 12.011 0.098 -6.386 1.00 0.00 O ATOM 0 H GLU A 849 7.431 -1.596 -2.530 1.00 0.00 H new ATOM 0 HA GLU A 849 10.227 -1.041 -2.722 1.00 0.00 H new ATOM 0 HB2 GLU A 849 8.508 -0.926 -5.185 1.00 0.00 H new ATOM 0 HB3 GLU A 849 9.529 0.470 -4.901 1.00 0.00 H new ATOM 0 HG2 GLU A 849 11.411 -1.381 -4.451 1.00 0.00 H new ATOM 0 HG3 GLU A 849 10.345 -2.404 -5.393 1.00 0.00 H new ATOM 510 N ASP A 850 9.663 1.415 -2.270 1.00 0.00 N ATOM 511 CA ASP A 850 9.299 2.719 -1.734 1.00 0.00 C ATOM 512 C ASP A 850 8.631 3.561 -2.812 1.00 0.00 C ATOM 513 O ASP A 850 7.569 4.151 -2.592 1.00 0.00 O ATOM 514 CB ASP A 850 10.543 3.443 -1.215 1.00 0.00 C ATOM 515 CG ASP A 850 10.162 4.797 -0.652 1.00 0.00 C ATOM 516 OD1 ASP A 850 9.475 4.830 0.349 1.00 0.00 O ATOM 517 OD2 ASP A 850 10.565 5.783 -1.225 1.00 0.00 O ATOM 0 H ASP A 850 10.665 1.278 -2.402 1.00 0.00 H new ATOM 0 HA ASP A 850 8.601 2.573 -0.910 1.00 0.00 H new ATOM 0 HB2 ASP A 850 11.027 2.843 -0.444 1.00 0.00 H new ATOM 0 HB3 ASP A 850 11.265 3.566 -2.023 1.00 0.00 H new ATOM 520 N GLN A 851 9.261 3.613 -3.982 1.00 0.00 N ATOM 521 CA GLN A 851 8.732 4.387 -5.098 1.00 0.00 C ATOM 522 C GLN A 851 7.274 4.049 -5.343 1.00 0.00 C ATOM 523 O GLN A 851 6.466 4.924 -5.638 1.00 0.00 O ATOM 524 CB GLN A 851 9.551 4.133 -6.373 1.00 0.00 C ATOM 525 CG GLN A 851 9.733 2.622 -6.604 1.00 0.00 C ATOM 526 CD GLN A 851 9.354 2.263 -8.040 1.00 0.00 C ATOM 527 OE1 GLN A 851 10.019 2.699 -8.987 1.00 0.00 O ATOM 528 NE2 GLN A 851 8.333 1.500 -8.266 1.00 0.00 N ATOM 0 H GLN A 851 10.137 3.129 -4.181 1.00 0.00 H new ATOM 0 HA GLN A 851 8.807 5.443 -4.839 1.00 0.00 H new ATOM 0 HB2 GLN A 851 9.048 4.580 -7.231 1.00 0.00 H new ATOM 0 HB3 GLN A 851 10.525 4.614 -6.288 1.00 0.00 H new ATOM 0 HG2 GLN A 851 10.767 2.338 -6.411 1.00 0.00 H new ATOM 0 HG3 GLN A 851 9.113 2.062 -5.905 1.00 0.00 H new ATOM 0 HE21 GLN A 851 7.783 1.139 -7.486 1.00 0.00 H new ATOM 0 HE22 GLN A 851 8.078 1.259 -9.224 1.00 0.00 H new ATOM 537 N ASP A 852 6.940 2.773 -5.212 1.00 0.00 N ATOM 538 CA ASP A 852 5.572 2.332 -5.418 1.00 0.00 C ATOM 539 C ASP A 852 4.649 3.020 -4.440 1.00 0.00 C ATOM 540 O ASP A 852 3.583 3.499 -4.814 1.00 0.00 O ATOM 541 CB ASP A 852 5.465 0.818 -5.281 1.00 0.00 C ATOM 542 CG ASP A 852 5.543 0.193 -6.654 1.00 0.00 C ATOM 543 OD1 ASP A 852 6.640 -0.051 -7.109 1.00 0.00 O ATOM 544 OD2 ASP A 852 4.512 -0.012 -7.247 1.00 0.00 O ATOM 0 H ASP A 852 7.595 2.031 -4.965 1.00 0.00 H new ATOM 0 HA ASP A 852 5.272 2.602 -6.430 1.00 0.00 H new ATOM 0 HB2 ASP A 852 6.268 0.440 -4.649 1.00 0.00 H new ATOM 0 HB3 ASP A 852 4.526 0.549 -4.798 1.00 0.00 H new ATOM 547 N LEU A 853 5.091 3.138 -3.206 1.00 0.00 N ATOM 548 CA LEU A 853 4.315 3.852 -2.213 1.00 0.00 C ATOM 549 C LEU A 853 4.085 5.266 -2.708 1.00 0.00 C ATOM 550 O LEU A 853 2.969 5.791 -2.654 1.00 0.00 O ATOM 551 CB LEU A 853 5.053 3.879 -0.875 1.00 0.00 C ATOM 552 CG LEU A 853 5.513 2.463 -0.513 1.00 0.00 C ATOM 553 CD1 LEU A 853 6.413 2.524 0.710 1.00 0.00 C ATOM 554 CD2 LEU A 853 4.295 1.588 -0.204 1.00 0.00 C ATOM 0 H LEU A 853 5.973 2.754 -2.868 1.00 0.00 H new ATOM 0 HA LEU A 853 3.360 3.348 -2.063 1.00 0.00 H new ATOM 0 HB2 LEU A 853 5.912 4.547 -0.936 1.00 0.00 H new ATOM 0 HB3 LEU A 853 4.399 4.270 -0.095 1.00 0.00 H new ATOM 0 HG LEU A 853 6.061 2.035 -1.352 1.00 0.00 H new ATOM 0 HD11 LEU A 853 6.742 1.518 0.970 1.00 0.00 H new ATOM 0 HD12 LEU A 853 7.282 3.145 0.492 1.00 0.00 H new ATOM 0 HD13 LEU A 853 5.861 2.953 1.547 1.00 0.00 H new ATOM 0 HD21 LEU A 853 4.626 0.582 0.053 1.00 0.00 H new ATOM 0 HD22 LEU A 853 3.744 2.014 0.634 1.00 0.00 H new ATOM 0 HD23 LEU A 853 3.647 1.544 -1.079 1.00 0.00 H new ATOM 566 N LEU A 854 5.132 5.847 -3.270 1.00 0.00 N ATOM 567 CA LEU A 854 5.031 7.170 -3.854 1.00 0.00 C ATOM 568 C LEU A 854 4.086 7.124 -5.045 1.00 0.00 C ATOM 569 O LEU A 854 3.249 8.012 -5.224 1.00 0.00 O ATOM 570 CB LEU A 854 6.415 7.675 -4.296 1.00 0.00 C ATOM 571 CG LEU A 854 6.655 9.100 -3.766 1.00 0.00 C ATOM 572 CD1 LEU A 854 5.586 10.051 -4.315 1.00 0.00 C ATOM 573 CD2 LEU A 854 6.605 9.102 -2.231 1.00 0.00 C ATOM 0 H LEU A 854 6.058 5.423 -3.333 1.00 0.00 H new ATOM 0 HA LEU A 854 4.640 7.859 -3.105 1.00 0.00 H new ATOM 0 HB2 LEU A 854 7.190 7.005 -3.924 1.00 0.00 H new ATOM 0 HB3 LEU A 854 6.483 7.668 -5.384 1.00 0.00 H new ATOM 0 HG LEU A 854 7.638 9.437 -4.095 1.00 0.00 H new ATOM 0 HD11 LEU A 854 5.764 11.057 -3.935 1.00 0.00 H new ATOM 0 HD12 LEU A 854 5.633 10.061 -5.404 1.00 0.00 H new ATOM 0 HD13 LEU A 854 4.600 9.712 -3.997 1.00 0.00 H new ATOM 0 HD21 LEU A 854 6.776 10.114 -1.863 1.00 0.00 H new ATOM 0 HD22 LEU A 854 5.627 8.755 -1.898 1.00 0.00 H new ATOM 0 HD23 LEU A 854 7.377 8.439 -1.841 1.00 0.00 H new ATOM 585 N GLU A 855 4.200 6.065 -5.842 1.00 0.00 N ATOM 586 CA GLU A 855 3.329 5.881 -7.000 1.00 0.00 C ATOM 587 C GLU A 855 1.872 6.012 -6.581 1.00 0.00 C ATOM 588 O GLU A 855 1.107 6.772 -7.181 1.00 0.00 O ATOM 589 CB GLU A 855 3.560 4.504 -7.637 1.00 0.00 C ATOM 590 CG GLU A 855 4.885 4.492 -8.408 1.00 0.00 C ATOM 591 CD GLU A 855 4.657 4.950 -9.832 1.00 0.00 C ATOM 592 OE1 GLU A 855 4.010 4.233 -10.565 1.00 0.00 O ATOM 593 OE2 GLU A 855 5.125 6.014 -10.174 1.00 0.00 O ATOM 0 H GLU A 855 4.886 5.322 -5.708 1.00 0.00 H new ATOM 0 HA GLU A 855 3.566 6.651 -7.734 1.00 0.00 H new ATOM 0 HB2 GLU A 855 3.574 3.736 -6.864 1.00 0.00 H new ATOM 0 HB3 GLU A 855 2.737 4.264 -8.310 1.00 0.00 H new ATOM 0 HG2 GLU A 855 5.607 5.145 -7.918 1.00 0.00 H new ATOM 0 HG3 GLU A 855 5.309 3.488 -8.403 1.00 0.00 H new ATOM 596 N ILE A 856 1.494 5.279 -5.538 1.00 0.00 N ATOM 597 CA ILE A 856 0.128 5.341 -5.043 1.00 0.00 C ATOM 598 C ILE A 856 -0.152 6.700 -4.429 1.00 0.00 C ATOM 599 O ILE A 856 -1.302 7.046 -4.180 1.00 0.00 O ATOM 600 CB ILE A 856 -0.150 4.244 -4.001 1.00 0.00 C ATOM 601 CG1 ILE A 856 0.869 3.102 -4.133 1.00 0.00 C ATOM 602 CG2 ILE A 856 -1.555 3.697 -4.218 1.00 0.00 C ATOM 603 CD1 ILE A 856 0.303 1.826 -3.498 1.00 0.00 C ATOM 0 H ILE A 856 2.107 4.644 -5.027 1.00 0.00 H new ATOM 0 HA ILE A 856 -0.532 5.180 -5.896 1.00 0.00 H new ATOM 0 HB ILE A 856 -0.064 4.673 -3.003 1.00 0.00 H new ATOM 0 HG12 ILE A 856 1.098 2.926 -5.184 1.00 0.00 H new ATOM 0 HG13 ILE A 856 1.804 3.378 -3.645 1.00 0.00 H new ATOM 0 HG21 ILE A 856 -1.760 2.919 -3.483 1.00 0.00 H new ATOM 0 HG22 ILE A 856 -2.281 4.503 -4.105 1.00 0.00 H new ATOM 0 HG23 ILE A 856 -1.631 3.278 -5.221 1.00 0.00 H new ATOM 0 HD11 ILE A 856 1.029 1.019 -3.594 1.00 0.00 H new ATOM 0 HD12 ILE A 856 0.097 2.005 -2.443 1.00 0.00 H new ATOM 0 HD13 ILE A 856 -0.620 1.546 -4.005 1.00 0.00 H new ATOM 614 N GLY A 857 0.902 7.463 -4.189 1.00 0.00 N ATOM 615 CA GLY A 857 0.768 8.789 -3.605 1.00 0.00 C ATOM 616 C GLY A 857 0.966 8.761 -2.094 1.00 0.00 C ATOM 617 O GLY A 857 0.622 9.720 -1.402 1.00 0.00 O ATOM 0 H GLY A 857 1.863 7.186 -4.390 1.00 0.00 H new ATOM 0 HA2 GLY A 857 1.499 9.461 -4.056 1.00 0.00 H new ATOM 0 HA3 GLY A 857 -0.219 9.190 -3.836 1.00 0.00 H new ATOM 621 N ILE A 858 1.559 7.687 -1.582 1.00 0.00 N ATOM 622 CA ILE A 858 1.830 7.597 -0.151 1.00 0.00 C ATOM 623 C ILE A 858 3.009 8.501 0.196 1.00 0.00 C ATOM 624 O ILE A 858 4.162 8.138 -0.026 1.00 0.00 O ATOM 625 CB ILE A 858 2.143 6.144 0.260 1.00 0.00 C ATOM 626 CG1 ILE A 858 1.161 5.173 -0.425 1.00 0.00 C ATOM 627 CG2 ILE A 858 2.021 5.999 1.783 1.00 0.00 C ATOM 628 CD1 ILE A 858 -0.241 5.343 0.165 1.00 0.00 C ATOM 0 H ILE A 858 1.857 6.878 -2.127 1.00 0.00 H new ATOM 0 HA ILE A 858 0.944 7.920 0.395 1.00 0.00 H new ATOM 0 HB ILE A 858 3.159 5.903 -0.051 1.00 0.00 H new ATOM 0 HG12 ILE A 858 1.138 5.363 -1.498 1.00 0.00 H new ATOM 0 HG13 ILE A 858 1.499 4.146 -0.290 1.00 0.00 H new ATOM 0 HG21 ILE A 858 2.243 4.971 2.070 1.00 0.00 H new ATOM 0 HG22 ILE A 858 2.727 6.672 2.270 1.00 0.00 H new ATOM 0 HG23 ILE A 858 1.007 6.251 2.092 1.00 0.00 H new ATOM 0 HD11 ILE A 858 -0.928 4.653 -0.325 1.00 0.00 H new ATOM 0 HD12 ILE A 858 -0.214 5.131 1.234 1.00 0.00 H new ATOM 0 HD13 ILE A 858 -0.581 6.367 0.007 1.00 0.00 H new ATOM 639 N LEU A 859 2.714 9.694 0.687 1.00 0.00 N ATOM 640 CA LEU A 859 3.760 10.661 1.006 1.00 0.00 C ATOM 641 C LEU A 859 4.459 10.311 2.314 1.00 0.00 C ATOM 642 O LEU A 859 5.616 9.867 2.317 1.00 0.00 O ATOM 643 CB LEU A 859 3.176 12.077 1.092 1.00 0.00 C ATOM 644 CG LEU A 859 2.225 12.325 -0.090 1.00 0.00 C ATOM 645 CD1 LEU A 859 0.783 12.416 0.414 1.00 0.00 C ATOM 646 CD2 LEU A 859 2.601 13.635 -0.780 1.00 0.00 C ATOM 0 H LEU A 859 1.765 10.018 0.874 1.00 0.00 H new ATOM 0 HA LEU A 859 4.497 10.625 0.203 1.00 0.00 H new ATOM 0 HB2 LEU A 859 2.640 12.202 2.033 1.00 0.00 H new ATOM 0 HB3 LEU A 859 3.980 12.812 1.083 1.00 0.00 H new ATOM 0 HG LEU A 859 2.310 11.499 -0.796 1.00 0.00 H new ATOM 0 HD11 LEU A 859 0.114 12.592 -0.428 1.00 0.00 H new ATOM 0 HD12 LEU A 859 0.510 11.482 0.906 1.00 0.00 H new ATOM 0 HD13 LEU A 859 0.697 13.239 1.124 1.00 0.00 H new ATOM 0 HD21 LEU A 859 1.927 13.811 -1.618 1.00 0.00 H new ATOM 0 HD22 LEU A 859 2.519 14.457 -0.069 1.00 0.00 H new ATOM 0 HD23 LEU A 859 3.626 13.573 -1.146 1.00 0.00 H new ATOM 658 N ASN A 860 3.767 10.549 3.427 1.00 0.00 N ATOM 659 CA ASN A 860 4.325 10.299 4.759 1.00 0.00 C ATOM 660 C ASN A 860 5.166 9.028 4.776 1.00 0.00 C ATOM 661 O ASN A 860 4.641 7.921 4.650 1.00 0.00 O ATOM 662 CB ASN A 860 3.202 10.193 5.798 1.00 0.00 C ATOM 663 CG ASN A 860 3.795 9.987 7.188 1.00 0.00 C ATOM 664 OD1 ASN A 860 4.053 8.853 7.592 1.00 0.00 O ATOM 665 ND2 ASN A 860 4.028 11.015 7.948 1.00 0.00 N ATOM 0 H ASN A 860 2.815 10.916 3.434 1.00 0.00 H new ATOM 0 HA ASN A 860 4.970 11.141 5.012 1.00 0.00 H new ATOM 0 HB2 ASN A 860 2.595 11.098 5.783 1.00 0.00 H new ATOM 0 HB3 ASN A 860 2.542 9.362 5.549 1.00 0.00 H new ATOM 0 HD21 ASN A 860 4.424 10.882 8.878 1.00 0.00 H new ATOM 0 HD22 ASN A 860 3.815 11.955 7.614 1.00 0.00 H new ATOM 672 N SER A 861 6.470 9.193 4.926 1.00 0.00 N ATOM 673 CA SER A 861 7.375 8.057 4.956 1.00 0.00 C ATOM 674 C SER A 861 6.951 7.060 6.023 1.00 0.00 C ATOM 675 O SER A 861 6.977 5.847 5.792 1.00 0.00 O ATOM 676 CB SER A 861 8.807 8.529 5.181 1.00 0.00 C ATOM 677 OG SER A 861 9.149 9.469 4.151 1.00 0.00 O ATOM 0 H SER A 861 6.924 10.100 5.029 1.00 0.00 H new ATOM 0 HA SER A 861 7.331 7.550 3.992 1.00 0.00 H new ATOM 0 HB2 SER A 861 8.902 8.993 6.163 1.00 0.00 H new ATOM 0 HB3 SER A 861 9.492 7.681 5.161 1.00 0.00 H new ATOM 0 HG SER A 861 10.068 9.782 4.286 1.00 0.00 H new ATOM 683 N GLY A 862 6.484 7.566 7.156 1.00 0.00 N ATOM 684 CA GLY A 862 5.979 6.695 8.201 1.00 0.00 C ATOM 685 C GLY A 862 4.911 5.795 7.617 1.00 0.00 C ATOM 686 O GLY A 862 4.951 4.572 7.773 1.00 0.00 O ATOM 0 H GLY A 862 6.445 8.562 7.371 1.00 0.00 H new ATOM 0 HA2 GLY A 862 6.790 6.097 8.617 1.00 0.00 H new ATOM 0 HA3 GLY A 862 5.567 7.287 9.019 1.00 0.00 H new ATOM 690 N HIS A 863 3.992 6.404 6.874 1.00 0.00 N ATOM 691 CA HIS A 863 2.952 5.655 6.194 1.00 0.00 C ATOM 692 C HIS A 863 3.582 4.725 5.181 1.00 0.00 C ATOM 693 O HIS A 863 3.289 3.533 5.156 1.00 0.00 O ATOM 694 CB HIS A 863 1.981 6.601 5.485 1.00 0.00 C ATOM 695 CG HIS A 863 1.138 7.321 6.497 1.00 0.00 C ATOM 696 ND1 HIS A 863 -0.008 8.006 6.140 1.00 0.00 N ATOM 697 CD2 HIS A 863 1.258 7.469 7.857 1.00 0.00 C ATOM 698 CE1 HIS A 863 -0.532 8.531 7.264 1.00 0.00 C ATOM 699 NE2 HIS A 863 0.203 8.233 8.338 1.00 0.00 N ATOM 0 H HIS A 863 3.950 7.413 6.730 1.00 0.00 H new ATOM 0 HA HIS A 863 2.397 5.077 6.933 1.00 0.00 H new ATOM 0 HB2 HIS A 863 2.535 7.321 4.883 1.00 0.00 H new ATOM 0 HB3 HIS A 863 1.344 6.038 4.803 1.00 0.00 H new ATOM 0 HD2 HIS A 863 2.052 7.054 8.460 1.00 0.00 H new ATOM 0 HE1 HIS A 863 -1.436 9.121 7.293 1.00 0.00 H new ATOM 0 HE2 HIS A 863 0.027 8.508 9.304 1.00 0.00 H new ATOM 704 N ARG A 864 4.481 5.269 4.366 1.00 0.00 N ATOM 705 CA ARG A 864 5.182 4.462 3.378 1.00 0.00 C ATOM 706 C ARG A 864 5.806 3.250 4.059 1.00 0.00 C ATOM 707 O ARG A 864 5.568 2.107 3.662 1.00 0.00 O ATOM 708 CB ARG A 864 6.269 5.294 2.667 1.00 0.00 C ATOM 709 CG ARG A 864 5.610 6.466 1.918 1.00 0.00 C ATOM 710 CD ARG A 864 6.482 6.911 0.726 1.00 0.00 C ATOM 711 NE ARG A 864 7.894 6.614 0.965 1.00 0.00 N ATOM 712 CZ ARG A 864 8.658 7.390 1.725 1.00 0.00 C ATOM 713 NH1 ARG A 864 8.158 8.468 2.270 1.00 0.00 N ATOM 714 NH2 ARG A 864 9.905 7.075 1.912 1.00 0.00 N ATOM 0 H ARG A 864 4.738 6.256 4.371 1.00 0.00 H new ATOM 0 HA ARG A 864 4.467 4.125 2.627 1.00 0.00 H new ATOM 0 HB2 ARG A 864 6.987 5.671 3.395 1.00 0.00 H new ATOM 0 HB3 ARG A 864 6.823 4.667 1.968 1.00 0.00 H new ATOM 0 HG2 ARG A 864 4.624 6.168 1.562 1.00 0.00 H new ATOM 0 HG3 ARG A 864 5.463 7.303 2.600 1.00 0.00 H new ATOM 0 HD2 ARG A 864 6.149 6.405 -0.180 1.00 0.00 H new ATOM 0 HD3 ARG A 864 6.356 7.981 0.559 1.00 0.00 H new ATOM 0 HE ARG A 864 8.305 5.785 0.535 1.00 0.00 H new ATOM 0 HH11 ARG A 864 7.181 8.713 2.112 1.00 0.00 H new ATOM 0 HH12 ARG A 864 8.745 9.064 2.854 1.00 0.00 H new ATOM 0 HH21 ARG A 864 10.290 6.237 1.476 1.00 0.00 H new ATOM 0 HH22 ARG A 864 10.498 7.666 2.494 1.00 0.00 H new ATOM 717 N GLN A 865 6.563 3.504 5.118 1.00 0.00 N ATOM 718 CA GLN A 865 7.179 2.430 5.880 1.00 0.00 C ATOM 719 C GLN A 865 6.113 1.466 6.374 1.00 0.00 C ATOM 720 O GLN A 865 6.243 0.248 6.222 1.00 0.00 O ATOM 721 CB GLN A 865 7.953 3.001 7.071 1.00 0.00 C ATOM 722 CG GLN A 865 9.234 3.682 6.578 1.00 0.00 C ATOM 723 CD GLN A 865 10.236 3.780 7.715 1.00 0.00 C ATOM 724 OE1 GLN A 865 10.668 4.879 8.074 1.00 0.00 O ATOM 725 NE2 GLN A 865 10.632 2.701 8.312 1.00 0.00 N ATOM 0 H GLN A 865 6.764 4.441 5.467 1.00 0.00 H new ATOM 0 HA GLN A 865 7.873 1.895 5.232 1.00 0.00 H new ATOM 0 HB2 GLN A 865 7.333 3.718 7.610 1.00 0.00 H new ATOM 0 HB3 GLN A 865 8.200 2.204 7.772 1.00 0.00 H new ATOM 0 HG2 GLN A 865 9.663 3.115 5.751 1.00 0.00 H new ATOM 0 HG3 GLN A 865 9.004 4.677 6.197 1.00 0.00 H new ATOM 0 HE21 GLN A 865 10.274 1.793 8.015 1.00 0.00 H new ATOM 0 HE22 GLN A 865 11.301 2.759 9.079 1.00 0.00 H new ATOM 734 N ARG A 866 5.047 2.015 6.946 1.00 0.00 N ATOM 735 CA ARG A 866 3.954 1.195 7.441 1.00 0.00 C ATOM 736 C ARG A 866 3.378 0.359 6.312 1.00 0.00 C ATOM 737 O ARG A 866 3.218 -0.847 6.450 1.00 0.00 O ATOM 738 CB ARG A 866 2.859 2.071 8.057 1.00 0.00 C ATOM 739 CG ARG A 866 3.280 2.498 9.467 1.00 0.00 C ATOM 740 CD ARG A 866 2.411 3.668 9.939 1.00 0.00 C ATOM 741 NE ARG A 866 1.052 3.217 10.236 1.00 0.00 N ATOM 742 CZ ARG A 866 0.172 4.022 10.834 1.00 0.00 C ATOM 743 NH1 ARG A 866 0.514 5.241 11.146 1.00 0.00 N ATOM 744 NH2 ARG A 866 -1.023 3.595 11.101 1.00 0.00 N ATOM 0 H ARG A 866 4.919 3.018 7.077 1.00 0.00 H new ATOM 0 HA ARG A 866 4.342 0.531 8.214 1.00 0.00 H new ATOM 0 HB2 ARG A 866 2.688 2.950 7.435 1.00 0.00 H new ATOM 0 HB3 ARG A 866 1.918 1.522 8.097 1.00 0.00 H new ATOM 0 HG2 ARG A 866 3.180 1.659 10.155 1.00 0.00 H new ATOM 0 HG3 ARG A 866 4.330 2.790 9.470 1.00 0.00 H new ATOM 0 HD2 ARG A 866 2.852 4.119 10.828 1.00 0.00 H new ATOM 0 HD3 ARG A 866 2.383 4.440 9.170 1.00 0.00 H new ATOM 0 HE ARG A 866 0.772 2.270 9.981 1.00 0.00 H new ATOM 0 HH11 ARG A 866 1.453 5.578 10.933 1.00 0.00 H new ATOM 0 HH12 ARG A 866 -0.157 5.858 11.603 1.00 0.00 H new ATOM 0 HH21 ARG A 866 -1.291 2.642 10.854 1.00 0.00 H new ATOM 0 HH22 ARG A 866 -1.695 4.212 11.558 1.00 0.00 H new ATOM 747 N ILE A 867 3.105 0.996 5.183 1.00 0.00 N ATOM 748 CA ILE A 867 2.589 0.283 4.026 1.00 0.00 C ATOM 749 C ILE A 867 3.586 -0.789 3.600 1.00 0.00 C ATOM 750 O ILE A 867 3.214 -1.942 3.361 1.00 0.00 O ATOM 751 CB ILE A 867 2.318 1.257 2.867 1.00 0.00 C ATOM 752 CG1 ILE A 867 1.245 2.279 3.293 1.00 0.00 C ATOM 753 CG2 ILE A 867 1.825 0.480 1.636 1.00 0.00 C ATOM 754 CD1 ILE A 867 -0.154 1.684 3.091 1.00 0.00 C ATOM 0 H ILE A 867 3.231 1.999 5.044 1.00 0.00 H new ATOM 0 HA ILE A 867 1.646 -0.193 4.294 1.00 0.00 H new ATOM 0 HB ILE A 867 3.241 1.780 2.616 1.00 0.00 H new ATOM 0 HG12 ILE A 867 1.386 2.552 4.339 1.00 0.00 H new ATOM 0 HG13 ILE A 867 1.349 3.193 2.708 1.00 0.00 H new ATOM 0 HG21 ILE A 867 1.635 1.176 0.819 1.00 0.00 H new ATOM 0 HG22 ILE A 867 2.585 -0.239 1.331 1.00 0.00 H new ATOM 0 HG23 ILE A 867 0.905 -0.049 1.884 1.00 0.00 H new ATOM 0 HD11 ILE A 867 -0.906 2.412 3.394 1.00 0.00 H new ATOM 0 HD12 ILE A 867 -0.295 1.434 2.040 1.00 0.00 H new ATOM 0 HD13 ILE A 867 -0.257 0.783 3.695 1.00 0.00 H new ATOM 765 N LEU A 868 4.861 -0.419 3.558 1.00 0.00 N ATOM 766 CA LEU A 868 5.904 -1.372 3.218 1.00 0.00 C ATOM 767 C LEU A 868 5.836 -2.548 4.177 1.00 0.00 C ATOM 768 O LEU A 868 5.819 -3.706 3.766 1.00 0.00 O ATOM 769 CB LEU A 868 7.287 -0.706 3.291 1.00 0.00 C ATOM 770 CG LEU A 868 8.291 -1.490 2.430 1.00 0.00 C ATOM 771 CD1 LEU A 868 7.951 -1.326 0.945 1.00 0.00 C ATOM 772 CD2 LEU A 868 9.704 -0.962 2.686 1.00 0.00 C ATOM 0 H LEU A 868 5.193 0.526 3.754 1.00 0.00 H new ATOM 0 HA LEU A 868 5.750 -1.724 2.198 1.00 0.00 H new ATOM 0 HB2 LEU A 868 7.223 0.325 2.943 1.00 0.00 H new ATOM 0 HB3 LEU A 868 7.630 -0.672 4.325 1.00 0.00 H new ATOM 0 HG LEU A 868 8.238 -2.546 2.695 1.00 0.00 H new ATOM 0 HD11 LEU A 868 8.668 -1.885 0.344 1.00 0.00 H new ATOM 0 HD12 LEU A 868 6.946 -1.705 0.758 1.00 0.00 H new ATOM 0 HD13 LEU A 868 7.996 -0.271 0.676 1.00 0.00 H new ATOM 0 HD21 LEU A 868 10.416 -1.518 2.076 1.00 0.00 H new ATOM 0 HD22 LEU A 868 9.750 0.095 2.425 1.00 0.00 H new ATOM 0 HD23 LEU A 868 9.954 -1.087 3.740 1.00 0.00 H new ATOM 784 N GLN A 869 5.730 -2.239 5.453 1.00 0.00 N ATOM 785 CA GLN A 869 5.591 -3.271 6.463 1.00 0.00 C ATOM 786 C GLN A 869 4.255 -3.974 6.293 1.00 0.00 C ATOM 787 O GLN A 869 4.135 -5.180 6.517 1.00 0.00 O ATOM 788 CB GLN A 869 5.685 -2.660 7.865 1.00 0.00 C ATOM 789 CG GLN A 869 7.128 -2.213 8.136 1.00 0.00 C ATOM 790 CD GLN A 869 7.829 -3.241 9.013 1.00 0.00 C ATOM 791 OE1 GLN A 869 8.231 -2.931 10.133 1.00 0.00 O ATOM 792 NE2 GLN A 869 8.003 -4.451 8.570 1.00 0.00 N ATOM 0 H GLN A 869 5.737 -1.286 5.816 1.00 0.00 H new ATOM 0 HA GLN A 869 6.398 -3.994 6.344 1.00 0.00 H new ATOM 0 HB2 GLN A 869 5.008 -1.809 7.948 1.00 0.00 H new ATOM 0 HB3 GLN A 869 5.373 -3.390 8.612 1.00 0.00 H new ATOM 0 HG2 GLN A 869 7.666 -2.097 7.195 1.00 0.00 H new ATOM 0 HG3 GLN A 869 7.131 -1.240 8.627 1.00 0.00 H new ATOM 0 HE21 GLN A 869 7.669 -4.707 7.641 1.00 0.00 H new ATOM 0 HE22 GLN A 869 8.473 -5.144 9.152 1.00 0.00 H new ATOM 801 N ALA A 870 3.256 -3.211 5.879 1.00 0.00 N ATOM 802 CA ALA A 870 1.926 -3.745 5.671 1.00 0.00 C ATOM 803 C ALA A 870 1.955 -4.857 4.643 1.00 0.00 C ATOM 804 O ALA A 870 1.394 -5.930 4.872 1.00 0.00 O ATOM 805 CB ALA A 870 0.967 -2.642 5.220 1.00 0.00 C ATOM 0 H ALA A 870 3.345 -2.215 5.680 1.00 0.00 H new ATOM 0 HA ALA A 870 1.571 -4.151 6.618 1.00 0.00 H new ATOM 0 HB1 ALA A 870 -0.027 -3.063 5.069 1.00 0.00 H new ATOM 0 HB2 ALA A 870 0.920 -1.866 5.984 1.00 0.00 H new ATOM 0 HB3 ALA A 870 1.324 -2.210 4.285 1.00 0.00 H new ATOM 811 N ILE A 871 2.618 -4.618 3.510 1.00 0.00 N ATOM 812 CA ILE A 871 2.707 -5.650 2.496 1.00 0.00 C ATOM 813 C ILE A 871 3.560 -6.799 3.010 1.00 0.00 C ATOM 814 O ILE A 871 3.248 -7.971 2.785 1.00 0.00 O ATOM 815 CB ILE A 871 3.265 -5.113 1.168 1.00 0.00 C ATOM 816 CG1 ILE A 871 4.566 -4.350 1.384 1.00 0.00 C ATOM 817 CG2 ILE A 871 2.250 -4.187 0.502 1.00 0.00 C ATOM 818 CD1 ILE A 871 5.237 -4.118 0.025 1.00 0.00 C ATOM 0 H ILE A 871 3.087 -3.741 3.282 1.00 0.00 H new ATOM 0 HA ILE A 871 1.698 -6.008 2.293 1.00 0.00 H new ATOM 0 HB ILE A 871 3.462 -5.970 0.524 1.00 0.00 H new ATOM 0 HG12 ILE A 871 4.367 -3.397 1.874 1.00 0.00 H new ATOM 0 HG13 ILE A 871 5.229 -4.914 2.040 1.00 0.00 H new ATOM 0 HG21 ILE A 871 2.659 -3.814 -0.437 1.00 0.00 H new ATOM 0 HG22 ILE A 871 1.330 -4.737 0.304 1.00 0.00 H new ATOM 0 HG23 ILE A 871 2.035 -3.347 1.163 1.00 0.00 H new ATOM 0 HD11 ILE A 871 6.170 -3.572 0.168 1.00 0.00 H new ATOM 0 HD12 ILE A 871 5.447 -5.078 -0.446 1.00 0.00 H new ATOM 0 HD13 ILE A 871 4.572 -3.538 -0.615 1.00 0.00 H new ATOM 829 N GLN A 872 4.616 -6.459 3.747 1.00 0.00 N ATOM 830 CA GLN A 872 5.481 -7.468 4.340 1.00 0.00 C ATOM 831 C GLN A 872 4.675 -8.350 5.277 1.00 0.00 C ATOM 832 O GLN A 872 4.953 -9.541 5.423 1.00 0.00 O ATOM 833 CB GLN A 872 6.626 -6.807 5.111 1.00 0.00 C ATOM 834 CG GLN A 872 7.549 -6.078 4.131 1.00 0.00 C ATOM 835 CD GLN A 872 8.369 -5.021 4.864 1.00 0.00 C ATOM 836 OE1 GLN A 872 8.360 -4.963 6.099 1.00 0.00 O ATOM 837 NE2 GLN A 872 9.079 -4.181 4.180 1.00 0.00 N ATOM 0 H GLN A 872 4.889 -5.497 3.945 1.00 0.00 H new ATOM 0 HA GLN A 872 5.903 -8.078 3.541 1.00 0.00 H new ATOM 0 HB2 GLN A 872 6.228 -6.104 5.843 1.00 0.00 H new ATOM 0 HB3 GLN A 872 7.188 -7.559 5.665 1.00 0.00 H new ATOM 0 HG2 GLN A 872 8.214 -6.793 3.647 1.00 0.00 H new ATOM 0 HG3 GLN A 872 6.958 -5.609 3.344 1.00 0.00 H new ATOM 0 HE21 GLN A 872 9.086 -4.230 3.161 1.00 0.00 H new ATOM 0 HE22 GLN A 872 9.632 -3.471 4.660 1.00 0.00 H new ATOM 846 N LEU A 873 3.671 -7.763 5.906 1.00 0.00 N ATOM 847 CA LEU A 873 2.812 -8.501 6.816 1.00 0.00 C ATOM 848 C LEU A 873 2.016 -9.551 6.049 1.00 0.00 C ATOM 849 O LEU A 873 1.670 -10.601 6.593 1.00 0.00 O ATOM 850 CB LEU A 873 1.852 -7.543 7.545 1.00 0.00 C ATOM 851 CG LEU A 873 2.187 -7.490 9.048 1.00 0.00 C ATOM 852 CD1 LEU A 873 1.821 -8.820 9.711 1.00 0.00 C ATOM 853 CD2 LEU A 873 3.685 -7.215 9.245 1.00 0.00 C ATOM 0 H LEU A 873 3.431 -6.777 5.803 1.00 0.00 H new ATOM 0 HA LEU A 873 3.438 -8.999 7.556 1.00 0.00 H new ATOM 0 HB2 LEU A 873 1.927 -6.545 7.114 1.00 0.00 H new ATOM 0 HB3 LEU A 873 0.823 -7.874 7.406 1.00 0.00 H new ATOM 0 HG LEU A 873 1.611 -6.686 9.507 1.00 0.00 H new ATOM 0 HD11 LEU A 873 2.061 -8.775 10.773 1.00 0.00 H new ATOM 0 HD12 LEU A 873 0.754 -9.007 9.587 1.00 0.00 H new ATOM 0 HD13 LEU A 873 2.387 -9.627 9.245 1.00 0.00 H new ATOM 0 HD21 LEU A 873 3.911 -7.179 10.311 1.00 0.00 H new ATOM 0 HD22 LEU A 873 4.266 -8.010 8.777 1.00 0.00 H new ATOM 0 HD23 LEU A 873 3.943 -6.260 8.787 1.00 0.00 H new ATOM 865 N LEU A 874 1.737 -9.268 4.782 1.00 0.00 N ATOM 866 CA LEU A 874 0.990 -10.201 3.946 1.00 0.00 C ATOM 867 C LEU A 874 1.847 -11.418 3.607 1.00 0.00 C ATOM 868 O LEU A 874 2.959 -11.275 3.099 1.00 0.00 O ATOM 869 CB LEU A 874 0.534 -9.514 2.651 1.00 0.00 C ATOM 870 CG LEU A 874 -0.281 -8.256 2.988 1.00 0.00 C ATOM 871 CD1 LEU A 874 -0.585 -7.482 1.705 1.00 0.00 C ATOM 872 CD2 LEU A 874 -1.599 -8.659 3.660 1.00 0.00 C ATOM 0 H LEU A 874 2.015 -8.406 4.313 1.00 0.00 H new ATOM 0 HA LEU A 874 0.112 -10.529 4.503 1.00 0.00 H new ATOM 0 HB2 LEU A 874 1.400 -9.246 2.046 1.00 0.00 H new ATOM 0 HB3 LEU A 874 -0.069 -10.201 2.057 1.00 0.00 H new ATOM 0 HG LEU A 874 0.296 -7.627 3.666 1.00 0.00 H new ATOM 0 HD11 LEU A 874 -1.163 -6.590 1.946 1.00 0.00 H new ATOM 0 HD12 LEU A 874 0.350 -7.190 1.226 1.00 0.00 H new ATOM 0 HD13 LEU A 874 -1.158 -8.113 1.026 1.00 0.00 H new ATOM 0 HD21 LEU A 874 -2.175 -7.764 3.898 1.00 0.00 H new ATOM 0 HD22 LEU A 874 -2.174 -9.291 2.983 1.00 0.00 H new ATOM 0 HD23 LEU A 874 -1.387 -9.208 4.577 1.00 0.00 H new ATOM 884 N PRO A 875 1.357 -12.605 3.889 1.00 0.00 N ATOM 885 CA PRO A 875 2.097 -13.874 3.613 1.00 0.00 C ATOM 886 C PRO A 875 2.773 -13.859 2.242 1.00 0.00 C ATOM 887 O PRO A 875 2.234 -13.299 1.285 1.00 0.00 O ATOM 888 CB PRO A 875 0.996 -14.931 3.661 1.00 0.00 C ATOM 889 CG PRO A 875 -0.009 -14.393 4.625 1.00 0.00 C ATOM 890 CD PRO A 875 0.040 -12.866 4.502 1.00 0.00 C ATOM 0 HA PRO A 875 2.905 -14.048 4.324 1.00 0.00 H new ATOM 0 HB2 PRO A 875 0.555 -15.088 2.677 1.00 0.00 H new ATOM 0 HB3 PRO A 875 1.386 -15.893 3.992 1.00 0.00 H new ATOM 0 HG2 PRO A 875 -1.006 -14.768 4.395 1.00 0.00 H new ATOM 0 HG3 PRO A 875 0.223 -14.707 5.643 1.00 0.00 H new ATOM 0 HD2 PRO A 875 -0.772 -12.488 3.881 1.00 0.00 H new ATOM 0 HD3 PRO A 875 -0.051 -12.383 5.475 1.00 0.00 H new ATOM 898 N LYS A 876 3.937 -14.493 2.148 1.00 0.00 N ATOM 899 CA LYS A 876 4.671 -14.563 0.886 1.00 0.00 C ATOM 900 C LYS A 876 4.201 -15.750 0.053 1.00 0.00 C ATOM 901 O LYS A 876 3.580 -16.629 0.610 1.00 0.00 O ATOM 902 CB LYS A 876 6.176 -14.683 1.151 1.00 0.00 C ATOM 903 CG LYS A 876 6.628 -13.548 2.078 1.00 0.00 C ATOM 904 CD LYS A 876 8.142 -13.643 2.310 1.00 0.00 C ATOM 905 CE LYS A 876 8.544 -12.733 3.480 1.00 0.00 C ATOM 906 NZ LYS A 876 8.014 -11.358 3.254 1.00 0.00 N ATOM 0 H LYS A 876 4.393 -14.966 2.928 1.00 0.00 H new ATOM 0 HA LYS A 876 4.477 -13.646 0.330 1.00 0.00 H new ATOM 0 HB2 LYS A 876 6.399 -15.648 1.606 1.00 0.00 H new ATOM 0 HB3 LYS A 876 6.726 -14.639 0.211 1.00 0.00 H new ATOM 0 HG2 LYS A 876 6.378 -12.583 1.637 1.00 0.00 H new ATOM 0 HG3 LYS A 876 6.100 -13.610 3.029 1.00 0.00 H new ATOM 0 HD2 LYS A 876 8.423 -14.674 2.525 1.00 0.00 H new ATOM 0 HD3 LYS A 876 8.677 -13.349 1.407 1.00 0.00 H new ATOM 0 HE2 LYS A 876 8.154 -13.134 4.416 1.00 0.00 H new ATOM 0 HE3 LYS A 876 9.630 -12.704 3.574 1.00 0.00 H new ATOM 0 HZ1 LYS A 876 8.524 -10.685 3.861 1.00 0.00 H new ATOM 0 HZ2 LYS A 876 8.147 -11.094 2.257 1.00 0.00 H new ATOM 0 HZ3 LYS A 876 7.000 -11.334 3.486 1.00 0.00 H new TER 909 LYS A 876