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 860 ASN : amide:sc= -0.688! C(o=-22!,f=-31!) USER MOD Set 1.2: A 863 HIS : no HD1:sc= -21.3! C(o=-22!,f=-26!) USER MOD Set 2.1: A 848 MET CE :methyl -132:sc= -2.67 (180deg=-4.87!) USER MOD Set 2.2: A 872 GLN : amide:sc= -0.201 K(o=-2.9,f=-6.3!) USER MOD Set 3.1: A 839 ASN : amide:sc= -1.77 K(o=-3.9,f=-14!) USER MOD Set 3.2: A 841 GLN : amide:sc= -2.14! X(o=-3.9!,f=-3.8) USER MOD Single : A 814 GLN : amide:sc= -0.151 K(o=-0.15,f=-2.1!) USER MOD Single : A 815 THR OG1 : rot 180:sc= 0.126 USER MOD Single : A 818 GLN : amide:sc= -3.09! C(o=-3.1!,f=-1.9!) USER MOD Single : A 822 SER OG : rot 85:sc= 0.884 USER MOD Single : A 827 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 828 TYR OH : rot 165:sc= 0 USER MOD Single : A 830 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 831 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 833 MET CE :methyl 158:sc= 0 (180deg=-0.0376) USER MOD Single : A 835 ASN : amide:sc= -2.31! C(o=-2.3!,f=-3.4!) USER MOD Single : A 843 MET CE :methyl -159:sc= -0.0703 (180deg=-0.647) USER MOD Single : A 845 SER OG : rot 85:sc= 0.915 USER MOD Single : A 846 ASN : amide:sc= -0.668 K(o=-0.67,f=-0.13) USER MOD Single : A 851 GLN : amide:sc= -1.7! K(o=-1.7!,f=0) USER MOD Single : A 861 SER OG : rot 180:sc= 0 USER MOD Single : A 865 GLN : amide:sc= -0.0682 X(o=-0.068,f=-0.41) USER MOD Single : A 869 GLN : amide:sc= -3.08! C(o=-3.1!,f=-20!) USER MOD Single : A 876 LYS NZ :NH3+ 171:sc= -2.58! (180deg=-2.75!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 814 -7.350 -8.552 3.553 1.00 0.00 N ATOM 2 CA GLN A 814 -8.611 -8.505 2.770 1.00 0.00 C ATOM 3 C GLN A 814 -8.476 -7.448 1.678 1.00 0.00 C ATOM 4 O GLN A 814 -7.425 -7.326 1.049 1.00 0.00 O ATOM 5 CB GLN A 814 -9.792 -8.172 3.707 1.00 0.00 C ATOM 6 CG GLN A 814 -11.081 -8.823 3.173 1.00 0.00 C ATOM 7 CD GLN A 814 -12.056 -9.076 4.318 1.00 0.00 C ATOM 8 OE1 GLN A 814 -11.775 -8.722 5.467 1.00 0.00 O ATOM 9 NE2 GLN A 814 -13.181 -9.672 4.082 1.00 0.00 N ATOM 0 HA GLN A 814 -8.802 -9.474 2.308 1.00 0.00 H new ATOM 0 HB2 GLN A 814 -9.582 -8.532 4.714 1.00 0.00 H new ATOM 0 HB3 GLN A 814 -9.921 -7.092 3.775 1.00 0.00 H new ATOM 0 HG2 GLN A 814 -11.543 -8.175 2.429 1.00 0.00 H new ATOM 0 HG3 GLN A 814 -10.843 -9.762 2.674 1.00 0.00 H new ATOM 0 HE21 GLN A 814 -13.414 -9.965 3.133 1.00 0.00 H new ATOM 0 HE22 GLN A 814 -13.834 -9.849 4.845 1.00 0.00 H new ATOM 17 N THR A 815 -9.529 -6.676 1.474 1.00 0.00 N ATOM 18 CA THR A 815 -9.536 -5.630 0.472 1.00 0.00 C ATOM 19 C THR A 815 -8.772 -4.409 0.984 1.00 0.00 C ATOM 20 O THR A 815 -8.450 -4.325 2.181 1.00 0.00 O ATOM 21 CB THR A 815 -10.987 -5.257 0.144 1.00 0.00 C ATOM 22 OG1 THR A 815 -11.811 -5.569 1.268 1.00 0.00 O ATOM 23 CG2 THR A 815 -11.467 -6.062 -1.066 1.00 0.00 C ATOM 0 H THR A 815 -10.400 -6.758 1.998 1.00 0.00 H new ATOM 0 HA THR A 815 -9.044 -5.986 -0.433 1.00 0.00 H new ATOM 0 HB THR A 815 -11.047 -4.193 -0.083 1.00 0.00 H new ATOM 0 HG1 THR A 815 -12.741 -5.332 1.068 1.00 0.00 H new ATOM 0 HG21 THR A 815 -12.498 -5.794 -1.296 1.00 0.00 H new ATOM 0 HG22 THR A 815 -10.834 -5.839 -1.925 1.00 0.00 H new ATOM 0 HG23 THR A 815 -11.411 -7.127 -0.840 1.00 0.00 H new ATOM 30 N VAL A 816 -8.433 -3.489 0.081 1.00 0.00 N ATOM 31 CA VAL A 816 -7.684 -2.306 0.471 1.00 0.00 C ATOM 32 C VAL A 816 -8.500 -1.460 1.446 1.00 0.00 C ATOM 33 O VAL A 816 -9.009 -0.397 1.101 1.00 0.00 O ATOM 34 CB VAL A 816 -7.303 -1.472 -0.763 1.00 0.00 C ATOM 35 CG1 VAL A 816 -6.158 -2.156 -1.518 1.00 0.00 C ATOM 36 CG2 VAL A 816 -8.512 -1.328 -1.697 1.00 0.00 C ATOM 0 H VAL A 816 -8.664 -3.543 -0.911 1.00 0.00 H new ATOM 0 HA VAL A 816 -6.768 -2.629 0.965 1.00 0.00 H new ATOM 0 HB VAL A 816 -6.984 -0.483 -0.433 1.00 0.00 H new ATOM 0 HG11 VAL A 816 -5.892 -1.561 -2.392 1.00 0.00 H new ATOM 0 HG12 VAL A 816 -5.292 -2.245 -0.862 1.00 0.00 H new ATOM 0 HG13 VAL A 816 -6.475 -3.149 -1.838 1.00 0.00 H new ATOM 0 HG21 VAL A 816 -8.231 -0.736 -2.568 1.00 0.00 H new ATOM 0 HG22 VAL A 816 -8.841 -2.315 -2.021 1.00 0.00 H new ATOM 0 HG23 VAL A 816 -9.324 -0.831 -1.167 1.00 0.00 H new ATOM 46 N GLY A 817 -8.628 -1.958 2.649 1.00 0.00 N ATOM 47 CA GLY A 817 -9.383 -1.287 3.695 1.00 0.00 C ATOM 48 C GLY A 817 -8.928 -1.790 5.043 1.00 0.00 C ATOM 49 O GLY A 817 -8.143 -1.138 5.723 1.00 0.00 O ATOM 0 H GLY A 817 -8.213 -2.843 2.939 1.00 0.00 H new ATOM 0 HA2 GLY A 817 -9.238 -0.209 3.629 1.00 0.00 H new ATOM 0 HA3 GLY A 817 -10.449 -1.473 3.566 1.00 0.00 H new ATOM 53 N GLN A 818 -9.340 -3.005 5.377 1.00 0.00 N ATOM 54 CA GLN A 818 -8.907 -3.649 6.608 1.00 0.00 C ATOM 55 C GLN A 818 -7.386 -3.599 6.673 1.00 0.00 C ATOM 56 O GLN A 818 -6.800 -3.205 7.685 1.00 0.00 O ATOM 57 CB GLN A 818 -9.422 -5.111 6.620 1.00 0.00 C ATOM 58 CG GLN A 818 -8.504 -6.039 7.442 1.00 0.00 C ATOM 59 CD GLN A 818 -8.134 -7.264 6.611 1.00 0.00 C ATOM 60 OE1 GLN A 818 -7.571 -7.129 5.518 1.00 0.00 O ATOM 61 NE2 GLN A 818 -8.428 -8.449 7.048 1.00 0.00 N ATOM 0 H GLN A 818 -9.976 -3.566 4.810 1.00 0.00 H new ATOM 0 HA GLN A 818 -9.311 -3.136 7.481 1.00 0.00 H new ATOM 0 HB2 GLN A 818 -10.430 -5.137 7.035 1.00 0.00 H new ATOM 0 HB3 GLN A 818 -9.489 -5.480 5.597 1.00 0.00 H new ATOM 0 HG2 GLN A 818 -7.602 -5.504 7.740 1.00 0.00 H new ATOM 0 HG3 GLN A 818 -9.009 -6.348 8.358 1.00 0.00 H new ATOM 0 HE21 GLN A 818 -8.892 -8.559 7.949 1.00 0.00 H new ATOM 0 HE22 GLN A 818 -8.195 -9.271 6.490 1.00 0.00 H new ATOM 70 N TRP A 819 -6.762 -3.938 5.558 1.00 0.00 N ATOM 71 CA TRP A 819 -5.312 -3.879 5.431 1.00 0.00 C ATOM 72 C TRP A 819 -4.819 -2.488 5.830 1.00 0.00 C ATOM 73 O TRP A 819 -4.088 -2.321 6.814 1.00 0.00 O ATOM 74 CB TRP A 819 -4.937 -4.167 3.967 1.00 0.00 C ATOM 75 CG TRP A 819 -3.470 -4.419 3.820 1.00 0.00 C ATOM 76 CD1 TRP A 819 -2.773 -5.384 4.464 1.00 0.00 C ATOM 77 CD2 TRP A 819 -2.515 -3.725 2.966 1.00 0.00 C ATOM 78 NE1 TRP A 819 -1.452 -5.324 4.052 1.00 0.00 N ATOM 79 CE2 TRP A 819 -1.248 -4.318 3.131 1.00 0.00 C ATOM 80 CE3 TRP A 819 -2.628 -2.644 2.067 1.00 0.00 C ATOM 81 CZ2 TRP A 819 -0.135 -3.865 2.435 1.00 0.00 C ATOM 82 CZ3 TRP A 819 -1.499 -2.184 1.363 1.00 0.00 C ATOM 83 CH2 TRP A 819 -0.254 -2.800 1.552 1.00 0.00 C ATOM 0 H TRP A 819 -7.242 -4.261 4.718 1.00 0.00 H new ATOM 0 HA TRP A 819 -4.847 -4.618 6.084 1.00 0.00 H new ATOM 0 HB2 TRP A 819 -5.494 -5.033 3.611 1.00 0.00 H new ATOM 0 HB3 TRP A 819 -5.227 -3.322 3.342 1.00 0.00 H new ATOM 0 HD1 TRP A 819 -3.179 -6.084 5.179 1.00 0.00 H new ATOM 0 HE1 TRP A 819 -0.719 -5.948 4.389 1.00 0.00 H new ATOM 0 HE3 TRP A 819 -3.585 -2.167 1.918 1.00 0.00 H new ATOM 0 HZ2 TRP A 819 0.823 -4.341 2.581 1.00 0.00 H new ATOM 0 HZ3 TRP A 819 -1.592 -1.356 0.676 1.00 0.00 H new ATOM 0 HH2 TRP A 819 0.612 -2.447 1.011 1.00 0.00 H new ATOM 89 N LEU A 820 -5.261 -1.494 5.072 1.00 0.00 N ATOM 90 CA LEU A 820 -4.903 -0.105 5.320 1.00 0.00 C ATOM 91 C LEU A 820 -5.238 0.298 6.752 1.00 0.00 C ATOM 92 O LEU A 820 -4.419 0.906 7.448 1.00 0.00 O ATOM 93 CB LEU A 820 -5.652 0.800 4.340 1.00 0.00 C ATOM 94 CG LEU A 820 -5.260 0.441 2.899 1.00 0.00 C ATOM 95 CD1 LEU A 820 -6.206 1.133 1.922 1.00 0.00 C ATOM 96 CD2 LEU A 820 -3.824 0.901 2.627 1.00 0.00 C ATOM 0 H LEU A 820 -5.876 -1.628 4.270 1.00 0.00 H new ATOM 0 HA LEU A 820 -3.828 0.006 5.176 1.00 0.00 H new ATOM 0 HB2 LEU A 820 -6.728 0.685 4.474 1.00 0.00 H new ATOM 0 HB3 LEU A 820 -5.416 1.845 4.542 1.00 0.00 H new ATOM 0 HG LEU A 820 -5.328 -0.639 2.767 1.00 0.00 H new ATOM 0 HD11 LEU A 820 -5.925 0.876 0.900 1.00 0.00 H new ATOM 0 HD12 LEU A 820 -7.228 0.805 2.111 1.00 0.00 H new ATOM 0 HD13 LEU A 820 -6.141 2.213 2.056 1.00 0.00 H new ATOM 0 HD21 LEU A 820 -3.548 0.645 1.604 1.00 0.00 H new ATOM 0 HD22 LEU A 820 -3.756 1.980 2.762 1.00 0.00 H new ATOM 0 HD23 LEU A 820 -3.145 0.405 3.321 1.00 0.00 H new ATOM 108 N GLU A 821 -6.444 -0.032 7.186 1.00 0.00 N ATOM 109 CA GLU A 821 -6.878 0.300 8.534 1.00 0.00 C ATOM 110 C GLU A 821 -5.923 -0.288 9.555 1.00 0.00 C ATOM 111 O GLU A 821 -5.497 0.398 10.485 1.00 0.00 O ATOM 112 CB GLU A 821 -8.292 -0.227 8.787 1.00 0.00 C ATOM 113 CG GLU A 821 -9.297 0.571 7.946 1.00 0.00 C ATOM 114 CD GLU A 821 -10.114 1.483 8.838 1.00 0.00 C ATOM 115 OE1 GLU A 821 -10.756 0.980 9.731 1.00 0.00 O ATOM 116 OE2 GLU A 821 -10.092 2.671 8.614 1.00 0.00 O ATOM 0 H GLU A 821 -7.138 -0.528 6.627 1.00 0.00 H new ATOM 0 HA GLU A 821 -6.882 1.385 8.634 1.00 0.00 H new ATOM 0 HB2 GLU A 821 -8.348 -1.285 8.531 1.00 0.00 H new ATOM 0 HB3 GLU A 821 -8.539 -0.141 9.845 1.00 0.00 H new ATOM 0 HG2 GLU A 821 -8.769 1.160 7.196 1.00 0.00 H new ATOM 0 HG3 GLU A 821 -9.956 -0.111 7.409 1.00 0.00 H new ATOM 119 N SER A 822 -5.583 -1.554 9.376 1.00 0.00 N ATOM 120 CA SER A 822 -4.670 -2.225 10.289 1.00 0.00 C ATOM 121 C SER A 822 -3.387 -1.420 10.448 1.00 0.00 C ATOM 122 O SER A 822 -2.967 -1.116 11.566 1.00 0.00 O ATOM 123 CB SER A 822 -4.347 -3.629 9.776 1.00 0.00 C ATOM 124 OG SER A 822 -5.560 -4.287 9.411 1.00 0.00 O ATOM 0 H SER A 822 -5.923 -2.136 8.611 1.00 0.00 H new ATOM 0 HA SER A 822 -5.153 -2.306 11.263 1.00 0.00 H new ATOM 0 HB2 SER A 822 -3.679 -3.570 8.917 1.00 0.00 H new ATOM 0 HB3 SER A 822 -3.827 -4.200 10.546 1.00 0.00 H new ATOM 0 HG SER A 822 -5.806 -4.036 8.496 1.00 0.00 H new ATOM 130 N ILE A 823 -2.778 -1.058 9.330 1.00 0.00 N ATOM 131 CA ILE A 823 -1.549 -0.272 9.369 1.00 0.00 C ATOM 132 C ILE A 823 -1.842 1.186 9.714 1.00 0.00 C ATOM 133 O ILE A 823 -0.933 1.958 10.028 1.00 0.00 O ATOM 134 CB ILE A 823 -0.803 -0.376 8.034 1.00 0.00 C ATOM 135 CG1 ILE A 823 -1.733 0.032 6.879 1.00 0.00 C ATOM 136 CG2 ILE A 823 -0.338 -1.823 7.829 1.00 0.00 C ATOM 137 CD1 ILE A 823 -1.050 -0.252 5.541 1.00 0.00 C ATOM 0 H ILE A 823 -3.107 -1.291 8.393 1.00 0.00 H new ATOM 0 HA ILE A 823 -0.910 -0.679 10.153 1.00 0.00 H new ATOM 0 HB ILE A 823 0.059 0.291 8.049 1.00 0.00 H new ATOM 0 HG12 ILE A 823 -2.671 -0.519 6.943 1.00 0.00 H new ATOM 0 HG13 ILE A 823 -1.979 1.091 6.955 1.00 0.00 H new ATOM 0 HG21 ILE A 823 0.193 -1.903 6.881 1.00 0.00 H new ATOM 0 HG22 ILE A 823 0.327 -2.110 8.643 1.00 0.00 H new ATOM 0 HG23 ILE A 823 -1.204 -2.485 7.817 1.00 0.00 H new ATOM 0 HD11 ILE A 823 -1.712 0.038 4.726 1.00 0.00 H new ATOM 0 HD12 ILE A 823 -0.124 0.319 5.477 1.00 0.00 H new ATOM 0 HD13 ILE A 823 -0.826 -1.316 5.465 1.00 0.00 H new ATOM 148 N GLY A 824 -3.118 1.545 9.686 1.00 0.00 N ATOM 149 CA GLY A 824 -3.538 2.896 10.029 1.00 0.00 C ATOM 150 C GLY A 824 -3.371 3.850 8.858 1.00 0.00 C ATOM 151 O GLY A 824 -3.105 5.037 9.051 1.00 0.00 O ATOM 0 H GLY A 824 -3.881 0.919 9.429 1.00 0.00 H new ATOM 0 HA2 GLY A 824 -4.582 2.884 10.343 1.00 0.00 H new ATOM 0 HA3 GLY A 824 -2.954 3.255 10.877 1.00 0.00 H new ATOM 155 N LEU A 825 -3.565 3.343 7.647 1.00 0.00 N ATOM 156 CA LEU A 825 -3.462 4.179 6.449 1.00 0.00 C ATOM 157 C LEU A 825 -4.753 4.110 5.633 1.00 0.00 C ATOM 158 O LEU A 825 -4.727 3.839 4.431 1.00 0.00 O ATOM 159 CB LEU A 825 -2.273 3.735 5.590 1.00 0.00 C ATOM 160 CG LEU A 825 -0.983 3.805 6.421 1.00 0.00 C ATOM 161 CD1 LEU A 825 0.161 3.156 5.648 1.00 0.00 C ATOM 162 CD2 LEU A 825 -0.632 5.269 6.708 1.00 0.00 C ATOM 0 H LEU A 825 -3.793 2.366 7.465 1.00 0.00 H new ATOM 0 HA LEU A 825 -3.304 5.211 6.764 1.00 0.00 H new ATOM 0 HB2 LEU A 825 -2.431 2.718 5.230 1.00 0.00 H new ATOM 0 HB3 LEU A 825 -2.187 4.375 4.712 1.00 0.00 H new ATOM 0 HG LEU A 825 -1.135 3.276 7.362 1.00 0.00 H new ATOM 0 HD11 LEU A 825 1.075 3.207 6.240 1.00 0.00 H new ATOM 0 HD12 LEU A 825 -0.082 2.113 5.445 1.00 0.00 H new ATOM 0 HD13 LEU A 825 0.309 3.684 4.706 1.00 0.00 H new ATOM 0 HD21 LEU A 825 0.284 5.315 7.298 1.00 0.00 H new ATOM 0 HD22 LEU A 825 -0.484 5.799 5.767 1.00 0.00 H new ATOM 0 HD23 LEU A 825 -1.445 5.736 7.264 1.00 0.00 H new ATOM 174 N PRO A 826 -5.877 4.332 6.270 1.00 0.00 N ATOM 175 CA PRO A 826 -7.210 4.275 5.599 1.00 0.00 C ATOM 176 C PRO A 826 -7.350 5.333 4.509 1.00 0.00 C ATOM 177 O PRO A 826 -6.523 6.238 4.398 1.00 0.00 O ATOM 178 CB PRO A 826 -8.211 4.524 6.731 1.00 0.00 C ATOM 179 CG PRO A 826 -7.427 5.185 7.819 1.00 0.00 C ATOM 180 CD PRO A 826 -6.000 4.666 7.697 1.00 0.00 C ATOM 0 HA PRO A 826 -7.367 3.322 5.094 1.00 0.00 H new ATOM 0 HB2 PRO A 826 -9.031 5.159 6.397 1.00 0.00 H new ATOM 0 HB3 PRO A 826 -8.652 3.589 7.077 1.00 0.00 H new ATOM 0 HG2 PRO A 826 -7.456 6.270 7.715 1.00 0.00 H new ATOM 0 HG3 PRO A 826 -7.844 4.948 8.798 1.00 0.00 H new ATOM 0 HD2 PRO A 826 -5.272 5.420 7.997 1.00 0.00 H new ATOM 0 HD3 PRO A 826 -5.835 3.794 8.329 1.00 0.00 H new ATOM 188 N GLN A 827 -8.407 5.211 3.716 1.00 0.00 N ATOM 189 CA GLN A 827 -8.673 6.156 2.634 1.00 0.00 C ATOM 190 C GLN A 827 -7.571 6.103 1.581 1.00 0.00 C ATOM 191 O GLN A 827 -7.403 7.035 0.794 1.00 0.00 O ATOM 192 CB GLN A 827 -8.814 7.585 3.183 1.00 0.00 C ATOM 193 CG GLN A 827 -9.842 7.608 4.328 1.00 0.00 C ATOM 194 CD GLN A 827 -11.243 7.811 3.767 1.00 0.00 C ATOM 195 OE1 GLN A 827 -11.933 6.839 3.446 1.00 0.00 O ATOM 196 NE2 GLN A 827 -11.709 9.015 3.627 1.00 0.00 N ATOM 0 H GLN A 827 -9.097 4.465 3.801 1.00 0.00 H new ATOM 0 HA GLN A 827 -9.613 5.869 2.163 1.00 0.00 H new ATOM 0 HB2 GLN A 827 -7.849 7.943 3.542 1.00 0.00 H new ATOM 0 HB3 GLN A 827 -9.128 8.260 2.387 1.00 0.00 H new ATOM 0 HG2 GLN A 827 -9.797 6.673 4.887 1.00 0.00 H new ATOM 0 HG3 GLN A 827 -9.602 8.409 5.027 1.00 0.00 H new ATOM 0 HE21 GLN A 827 -11.138 9.817 3.893 1.00 0.00 H new ATOM 0 HE22 GLN A 827 -12.646 9.159 3.251 1.00 0.00 H new ATOM 205 N TYR A 828 -6.838 4.999 1.555 1.00 0.00 N ATOM 206 CA TYR A 828 -5.768 4.806 0.574 1.00 0.00 C ATOM 207 C TYR A 828 -6.233 3.832 -0.504 1.00 0.00 C ATOM 208 O TYR A 828 -5.504 3.541 -1.455 1.00 0.00 O ATOM 209 CB TYR A 828 -4.510 4.243 1.261 1.00 0.00 C ATOM 210 CG TYR A 828 -3.652 5.362 1.826 1.00 0.00 C ATOM 211 CD1 TYR A 828 -4.245 6.506 2.380 1.00 0.00 C ATOM 212 CD2 TYR A 828 -2.258 5.245 1.801 1.00 0.00 C ATOM 213 CE1 TYR A 828 -3.446 7.525 2.903 1.00 0.00 C ATOM 214 CE2 TYR A 828 -1.459 6.265 2.326 1.00 0.00 C ATOM 215 CZ TYR A 828 -2.054 7.404 2.877 1.00 0.00 C ATOM 216 OH TYR A 828 -1.266 8.407 3.398 1.00 0.00 O ATOM 0 H TYR A 828 -6.961 4.219 2.201 1.00 0.00 H new ATOM 0 HA TYR A 828 -5.527 5.768 0.122 1.00 0.00 H new ATOM 0 HB2 TYR A 828 -4.802 3.564 2.062 1.00 0.00 H new ATOM 0 HB3 TYR A 828 -3.930 3.661 0.545 1.00 0.00 H new ATOM 0 HD1 TYR A 828 -5.321 6.599 2.402 1.00 0.00 H new ATOM 0 HD2 TYR A 828 -1.798 4.365 1.375 1.00 0.00 H new ATOM 0 HE1 TYR A 828 -3.904 8.406 3.327 1.00 0.00 H new ATOM 0 HE2 TYR A 828 -0.383 6.173 2.306 1.00 0.00 H new ATOM 0 HH TYR A 828 -0.353 8.074 3.523 1.00 0.00 H new ATOM 222 N GLU A 829 -7.447 3.319 -0.328 1.00 0.00 N ATOM 223 CA GLU A 829 -8.029 2.352 -1.257 1.00 0.00 C ATOM 224 C GLU A 829 -8.044 2.892 -2.676 1.00 0.00 C ATOM 225 O GLU A 829 -7.239 2.484 -3.519 1.00 0.00 O ATOM 226 CB GLU A 829 -9.466 1.982 -0.830 1.00 0.00 C ATOM 227 CG GLU A 829 -9.918 2.864 0.348 1.00 0.00 C ATOM 228 CD GLU A 829 -11.385 2.619 0.659 1.00 0.00 C ATOM 229 OE1 GLU A 829 -12.123 2.307 -0.248 1.00 0.00 O ATOM 230 OE2 GLU A 829 -11.755 2.757 1.803 1.00 0.00 O ATOM 0 H GLU A 829 -8.053 3.559 0.457 1.00 0.00 H new ATOM 0 HA GLU A 829 -7.406 1.458 -1.231 1.00 0.00 H new ATOM 0 HB2 GLU A 829 -10.147 2.110 -1.671 1.00 0.00 H new ATOM 0 HB3 GLU A 829 -9.508 0.931 -0.543 1.00 0.00 H new ATOM 0 HG2 GLU A 829 -9.312 2.646 1.227 1.00 0.00 H new ATOM 0 HG3 GLU A 829 -9.762 3.915 0.105 1.00 0.00 H new ATOM 233 N ASN A 830 -8.980 3.796 -2.945 1.00 0.00 N ATOM 234 CA ASN A 830 -9.119 4.376 -4.275 1.00 0.00 C ATOM 235 C ASN A 830 -7.770 4.803 -4.813 1.00 0.00 C ATOM 236 O ASN A 830 -7.495 4.670 -6.003 1.00 0.00 O ATOM 237 CB ASN A 830 -10.072 5.576 -4.245 1.00 0.00 C ATOM 238 CG ASN A 830 -11.083 5.467 -5.380 1.00 0.00 C ATOM 239 OD1 ASN A 830 -12.292 5.356 -5.132 1.00 0.00 O ATOM 240 ND2 ASN A 830 -10.671 5.488 -6.609 1.00 0.00 N ATOM 0 H ASN A 830 -9.652 4.142 -2.261 1.00 0.00 H new ATOM 0 HA ASN A 830 -9.536 3.614 -4.934 1.00 0.00 H new ATOM 0 HB2 ASN A 830 -10.591 5.615 -3.287 1.00 0.00 H new ATOM 0 HB3 ASN A 830 -9.506 6.503 -4.339 1.00 0.00 H new ATOM 0 HD21 ASN A 830 -11.342 5.413 -7.373 1.00 0.00 H new ATOM 0 HD22 ASN A 830 -9.676 5.579 -6.812 1.00 0.00 H new ATOM 247 N HIS A 831 -6.926 5.313 -3.931 1.00 0.00 N ATOM 248 CA HIS A 831 -5.601 5.757 -4.326 1.00 0.00 C ATOM 249 C HIS A 831 -4.780 4.585 -4.850 1.00 0.00 C ATOM 250 O HIS A 831 -4.324 4.595 -6.001 1.00 0.00 O ATOM 251 CB HIS A 831 -4.881 6.407 -3.137 1.00 0.00 C ATOM 252 CG HIS A 831 -5.091 7.896 -3.175 1.00 0.00 C ATOM 253 ND1 HIS A 831 -6.341 8.472 -2.996 1.00 0.00 N ATOM 254 CD2 HIS A 831 -4.221 8.937 -3.370 1.00 0.00 C ATOM 255 CE1 HIS A 831 -6.185 9.808 -3.087 1.00 0.00 C ATOM 256 NE2 HIS A 831 -4.911 10.143 -3.316 1.00 0.00 N ATOM 0 H HIS A 831 -7.135 5.429 -2.939 1.00 0.00 H new ATOM 0 HA HIS A 831 -5.709 6.494 -5.122 1.00 0.00 H new ATOM 0 HB2 HIS A 831 -5.262 5.999 -2.201 1.00 0.00 H new ATOM 0 HB3 HIS A 831 -3.816 6.178 -3.174 1.00 0.00 H new ATOM 0 HD2 HIS A 831 -3.159 8.836 -3.540 1.00 0.00 H new ATOM 0 HE1 HIS A 831 -6.990 10.520 -2.987 1.00 0.00 H new ATOM 0 HE2 HIS A 831 -4.528 11.082 -3.427 1.00 0.00 H new ATOM 261 N LEU A 832 -4.612 3.567 -4.014 1.00 0.00 N ATOM 262 CA LEU A 832 -3.859 2.390 -4.406 1.00 0.00 C ATOM 263 C LEU A 832 -4.527 1.716 -5.592 1.00 0.00 C ATOM 264 O LEU A 832 -3.886 1.446 -6.612 1.00 0.00 O ATOM 265 CB LEU A 832 -3.759 1.403 -3.232 1.00 0.00 C ATOM 266 CG LEU A 832 -2.360 1.483 -2.595 1.00 0.00 C ATOM 267 CD1 LEU A 832 -2.291 2.679 -1.642 1.00 0.00 C ATOM 268 CD2 LEU A 832 -2.084 0.196 -1.809 1.00 0.00 C ATOM 0 H LEU A 832 -4.986 3.536 -3.066 1.00 0.00 H new ATOM 0 HA LEU A 832 -2.853 2.699 -4.691 1.00 0.00 H new ATOM 0 HB2 LEU A 832 -4.521 1.633 -2.487 1.00 0.00 H new ATOM 0 HB3 LEU A 832 -3.951 0.389 -3.582 1.00 0.00 H new ATOM 0 HG LEU A 832 -1.615 1.603 -3.381 1.00 0.00 H new ATOM 0 HD11 LEU A 832 -1.299 2.731 -1.194 1.00 0.00 H new ATOM 0 HD12 LEU A 832 -2.487 3.597 -2.196 1.00 0.00 H new ATOM 0 HD13 LEU A 832 -3.038 2.562 -0.857 1.00 0.00 H new ATOM 0 HD21 LEU A 832 -1.094 0.251 -1.357 1.00 0.00 H new ATOM 0 HD22 LEU A 832 -2.834 0.080 -1.027 1.00 0.00 H new ATOM 0 HD23 LEU A 832 -2.128 -0.659 -2.484 1.00 0.00 H new ATOM 280 N MET A 833 -5.818 1.459 -5.460 1.00 0.00 N ATOM 281 CA MET A 833 -6.575 0.823 -6.524 1.00 0.00 C ATOM 282 C MET A 833 -6.428 1.600 -7.823 1.00 0.00 C ATOM 283 O MET A 833 -6.154 1.017 -8.871 1.00 0.00 O ATOM 284 CB MET A 833 -8.051 0.707 -6.138 1.00 0.00 C ATOM 285 CG MET A 833 -8.198 -0.291 -4.979 1.00 0.00 C ATOM 286 SD MET A 833 -9.749 -1.207 -5.159 1.00 0.00 S ATOM 287 CE MET A 833 -10.803 -0.056 -4.244 1.00 0.00 C ATOM 0 H MET A 833 -6.363 1.681 -4.627 1.00 0.00 H new ATOM 0 HA MET A 833 -6.176 -0.180 -6.674 1.00 0.00 H new ATOM 0 HB2 MET A 833 -8.439 1.682 -5.844 1.00 0.00 H new ATOM 0 HB3 MET A 833 -8.637 0.375 -6.995 1.00 0.00 H new ATOM 0 HG2 MET A 833 -7.355 -0.982 -4.971 1.00 0.00 H new ATOM 0 HG3 MET A 833 -8.185 0.238 -4.026 1.00 0.00 H new ATOM 0 HE1 MET A 833 -11.842 -0.197 -4.543 1.00 0.00 H new ATOM 0 HE2 MET A 833 -10.704 -0.244 -3.175 1.00 0.00 H new ATOM 0 HE3 MET A 833 -10.499 0.968 -4.462 1.00 0.00 H new ATOM 297 N ALA A 834 -6.582 2.920 -7.751 1.00 0.00 N ATOM 298 CA ALA A 834 -6.428 3.755 -8.940 1.00 0.00 C ATOM 299 C ALA A 834 -5.064 3.523 -9.562 1.00 0.00 C ATOM 300 O ALA A 834 -4.917 3.519 -10.784 1.00 0.00 O ATOM 301 CB ALA A 834 -6.586 5.236 -8.585 1.00 0.00 C ATOM 0 H ALA A 834 -6.810 3.428 -6.897 1.00 0.00 H new ATOM 0 HA ALA A 834 -7.204 3.482 -9.655 1.00 0.00 H new ATOM 0 HB1 ALA A 834 -6.468 5.840 -9.484 1.00 0.00 H new ATOM 0 HB2 ALA A 834 -7.576 5.405 -8.162 1.00 0.00 H new ATOM 0 HB3 ALA A 834 -5.827 5.518 -7.856 1.00 0.00 H new ATOM 307 N ASN A 835 -4.068 3.310 -8.712 1.00 0.00 N ATOM 308 CA ASN A 835 -2.712 3.050 -9.181 1.00 0.00 C ATOM 309 C ASN A 835 -2.553 1.594 -9.587 1.00 0.00 C ATOM 310 O ASN A 835 -1.448 1.138 -9.892 1.00 0.00 O ATOM 311 CB ASN A 835 -1.691 3.396 -8.100 1.00 0.00 C ATOM 312 CG ASN A 835 -0.429 3.945 -8.747 1.00 0.00 C ATOM 313 OD1 ASN A 835 -0.321 5.156 -8.960 1.00 0.00 O ATOM 314 ND2 ASN A 835 0.531 3.134 -9.083 1.00 0.00 N ATOM 0 H ASN A 835 -4.172 3.312 -7.697 1.00 0.00 H new ATOM 0 HA ASN A 835 -2.533 3.681 -10.051 1.00 0.00 H new ATOM 0 HB2 ASN A 835 -2.109 4.132 -7.413 1.00 0.00 H new ATOM 0 HB3 ASN A 835 -1.454 2.509 -7.512 1.00 0.00 H new ATOM 0 HD21 ASN A 835 1.376 3.498 -9.524 1.00 0.00 H new ATOM 0 HD22 ASN A 835 0.439 2.134 -8.906 1.00 0.00 H new ATOM 321 N GLY A 836 -3.655 0.859 -9.567 1.00 0.00 N ATOM 322 CA GLY A 836 -3.639 -0.551 -9.926 1.00 0.00 C ATOM 323 C GLY A 836 -3.153 -1.408 -8.771 1.00 0.00 C ATOM 324 O GLY A 836 -3.104 -2.635 -8.875 1.00 0.00 O ATOM 0 H GLY A 836 -4.574 1.217 -9.305 1.00 0.00 H new ATOM 0 HA2 GLY A 836 -4.641 -0.865 -10.219 1.00 0.00 H new ATOM 0 HA3 GLY A 836 -2.992 -0.701 -10.791 1.00 0.00 H new ATOM 328 N PHE A 837 -2.808 -0.767 -7.661 1.00 0.00 N ATOM 329 CA PHE A 837 -2.339 -1.494 -6.489 1.00 0.00 C ATOM 330 C PHE A 837 -3.488 -2.252 -5.837 1.00 0.00 C ATOM 331 O PHE A 837 -3.751 -2.104 -4.642 1.00 0.00 O ATOM 332 CB PHE A 837 -1.689 -0.533 -5.482 1.00 0.00 C ATOM 333 CG PHE A 837 -0.407 0.049 -6.061 1.00 0.00 C ATOM 334 CD1 PHE A 837 0.466 -0.756 -6.812 1.00 0.00 C ATOM 335 CD2 PHE A 837 -0.092 1.394 -5.843 1.00 0.00 C ATOM 336 CE1 PHE A 837 1.642 -0.213 -7.338 1.00 0.00 C ATOM 337 CE2 PHE A 837 1.084 1.934 -6.371 1.00 0.00 C ATOM 338 CZ PHE A 837 1.950 1.131 -7.117 1.00 0.00 C ATOM 0 H PHE A 837 -2.844 0.246 -7.548 1.00 0.00 H new ATOM 0 HA PHE A 837 -1.587 -2.215 -6.810 1.00 0.00 H new ATOM 0 HB2 PHE A 837 -2.383 0.271 -5.236 1.00 0.00 H new ATOM 0 HB3 PHE A 837 -1.470 -1.061 -4.554 1.00 0.00 H new ATOM 0 HD1 PHE A 837 0.228 -1.796 -6.983 1.00 0.00 H new ATOM 0 HD2 PHE A 837 -0.759 2.017 -5.265 1.00 0.00 H new ATOM 0 HE1 PHE A 837 2.312 -0.833 -7.915 1.00 0.00 H new ATOM 0 HE2 PHE A 837 1.324 2.973 -6.202 1.00 0.00 H new ATOM 0 HZ PHE A 837 2.859 1.550 -7.523 1.00 0.00 H new ATOM 344 N ASP A 838 -4.159 -3.073 -6.634 1.00 0.00 N ATOM 345 CA ASP A 838 -5.272 -3.879 -6.150 1.00 0.00 C ATOM 346 C ASP A 838 -4.751 -5.155 -5.499 1.00 0.00 C ATOM 347 O ASP A 838 -3.605 -5.554 -5.729 1.00 0.00 O ATOM 348 CB ASP A 838 -6.220 -4.226 -7.312 1.00 0.00 C ATOM 349 CG ASP A 838 -7.071 -5.431 -6.958 1.00 0.00 C ATOM 350 OD1 ASP A 838 -8.098 -5.244 -6.342 1.00 0.00 O ATOM 351 OD2 ASP A 838 -6.686 -6.525 -7.307 1.00 0.00 O ATOM 0 H ASP A 838 -3.950 -3.199 -7.624 1.00 0.00 H new ATOM 0 HA ASP A 838 -5.824 -3.305 -5.406 1.00 0.00 H new ATOM 0 HB2 ASP A 838 -6.861 -3.373 -7.534 1.00 0.00 H new ATOM 0 HB3 ASP A 838 -5.642 -4.433 -8.212 1.00 0.00 H new ATOM 354 N ASN A 839 -5.596 -5.789 -4.695 1.00 0.00 N ATOM 355 CA ASN A 839 -5.231 -7.019 -3.994 1.00 0.00 C ATOM 356 C ASN A 839 -3.952 -6.825 -3.209 1.00 0.00 C ATOM 357 O ASN A 839 -2.861 -7.176 -3.670 1.00 0.00 O ATOM 358 CB ASN A 839 -5.073 -8.187 -4.966 1.00 0.00 C ATOM 359 CG ASN A 839 -5.040 -9.494 -4.183 1.00 0.00 C ATOM 360 OD1 ASN A 839 -4.101 -9.744 -3.427 1.00 0.00 O ATOM 361 ND2 ASN A 839 -6.015 -10.341 -4.308 1.00 0.00 N ATOM 0 H ASN A 839 -6.547 -5.470 -4.510 1.00 0.00 H new ATOM 0 HA ASN A 839 -6.040 -7.256 -3.303 1.00 0.00 H new ATOM 0 HB2 ASN A 839 -5.899 -8.197 -5.678 1.00 0.00 H new ATOM 0 HB3 ASN A 839 -4.156 -8.073 -5.544 1.00 0.00 H new ATOM 0 HD21 ASN A 839 -6.003 -11.214 -3.780 1.00 0.00 H new ATOM 0 HD22 ASN A 839 -6.793 -10.134 -4.934 1.00 0.00 H new ATOM 368 N VAL A 840 -4.088 -6.254 -2.025 1.00 0.00 N ATOM 369 CA VAL A 840 -2.946 -5.987 -1.174 1.00 0.00 C ATOM 370 C VAL A 840 -2.012 -7.194 -1.120 1.00 0.00 C ATOM 371 O VAL A 840 -0.804 -7.061 -1.323 1.00 0.00 O ATOM 372 CB VAL A 840 -3.421 -5.609 0.239 1.00 0.00 C ATOM 373 CG1 VAL A 840 -4.265 -4.335 0.165 1.00 0.00 C ATOM 374 CG2 VAL A 840 -4.277 -6.740 0.827 1.00 0.00 C ATOM 0 H VAL A 840 -4.984 -5.966 -1.631 1.00 0.00 H new ATOM 0 HA VAL A 840 -2.389 -5.150 -1.595 1.00 0.00 H new ATOM 0 HB VAL A 840 -2.551 -5.446 0.874 1.00 0.00 H new ATOM 0 HG11 VAL A 840 -4.603 -4.064 1.165 1.00 0.00 H new ATOM 0 HG12 VAL A 840 -3.664 -3.524 -0.247 1.00 0.00 H new ATOM 0 HG13 VAL A 840 -5.129 -4.508 -0.476 1.00 0.00 H new ATOM 0 HG21 VAL A 840 -4.609 -6.463 1.828 1.00 0.00 H new ATOM 0 HG22 VAL A 840 -5.146 -6.907 0.190 1.00 0.00 H new ATOM 0 HG23 VAL A 840 -3.685 -7.654 0.881 1.00 0.00 H new ATOM 384 N GLN A 841 -2.580 -8.368 -0.863 1.00 0.00 N ATOM 385 CA GLN A 841 -1.788 -9.593 -0.793 1.00 0.00 C ATOM 386 C GLN A 841 -0.935 -9.739 -2.035 1.00 0.00 C ATOM 387 O GLN A 841 0.299 -9.809 -1.953 1.00 0.00 O ATOM 388 CB GLN A 841 -2.695 -10.814 -0.644 1.00 0.00 C ATOM 389 CG GLN A 841 -3.733 -10.564 0.457 1.00 0.00 C ATOM 390 CD GLN A 841 -5.086 -10.231 -0.160 1.00 0.00 C ATOM 391 OE1 GLN A 841 -5.814 -9.390 0.364 1.00 0.00 O ATOM 392 NE2 GLN A 841 -5.470 -10.836 -1.238 1.00 0.00 N ATOM 0 H GLN A 841 -3.579 -8.498 -0.701 1.00 0.00 H new ATOM 0 HA GLN A 841 -1.139 -9.529 0.081 1.00 0.00 H new ATOM 0 HB2 GLN A 841 -3.197 -11.022 -1.589 1.00 0.00 H new ATOM 0 HB3 GLN A 841 -2.098 -11.693 -0.400 1.00 0.00 H new ATOM 0 HG2 GLN A 841 -3.822 -11.447 1.090 1.00 0.00 H new ATOM 0 HG3 GLN A 841 -3.405 -9.744 1.096 1.00 0.00 H new ATOM 0 HE21 GLN A 841 -4.867 -11.534 -1.674 1.00 0.00 H new ATOM 0 HE22 GLN A 841 -6.376 -10.615 -1.652 1.00 0.00 H new ATOM 401 N PHE A 842 -1.584 -9.763 -3.189 1.00 0.00 N ATOM 402 CA PHE A 842 -0.869 -9.875 -4.443 1.00 0.00 C ATOM 403 C PHE A 842 0.074 -8.706 -4.593 1.00 0.00 C ATOM 404 O PHE A 842 1.243 -8.886 -4.898 1.00 0.00 O ATOM 405 CB PHE A 842 -1.842 -9.916 -5.629 1.00 0.00 C ATOM 406 CG PHE A 842 -1.625 -11.186 -6.418 1.00 0.00 C ATOM 407 CD1 PHE A 842 -0.684 -11.216 -7.452 1.00 0.00 C ATOM 408 CD2 PHE A 842 -2.365 -12.334 -6.113 1.00 0.00 C ATOM 409 CE1 PHE A 842 -0.485 -12.392 -8.181 1.00 0.00 C ATOM 410 CE2 PHE A 842 -2.165 -13.509 -6.842 1.00 0.00 C ATOM 411 CZ PHE A 842 -1.225 -13.537 -7.877 1.00 0.00 C ATOM 0 H PHE A 842 -2.598 -9.707 -3.279 1.00 0.00 H new ATOM 0 HA PHE A 842 -0.302 -10.806 -4.436 1.00 0.00 H new ATOM 0 HB2 PHE A 842 -2.870 -9.870 -5.271 1.00 0.00 H new ATOM 0 HB3 PHE A 842 -1.688 -9.047 -6.269 1.00 0.00 H new ATOM 0 HD1 PHE A 842 -0.111 -10.331 -7.687 1.00 0.00 H new ATOM 0 HD2 PHE A 842 -3.091 -12.312 -5.314 1.00 0.00 H new ATOM 0 HE1 PHE A 842 0.241 -12.415 -8.980 1.00 0.00 H new ATOM 0 HE2 PHE A 842 -2.736 -14.395 -6.606 1.00 0.00 H new ATOM 0 HZ PHE A 842 -1.071 -14.445 -8.442 1.00 0.00 H new ATOM 417 N MET A 843 -0.439 -7.505 -4.353 1.00 0.00 N ATOM 418 CA MET A 843 0.373 -6.297 -4.451 1.00 0.00 C ATOM 419 C MET A 843 1.648 -6.442 -3.631 1.00 0.00 C ATOM 420 O MET A 843 2.760 -6.327 -4.159 1.00 0.00 O ATOM 421 CB MET A 843 -0.423 -5.079 -3.958 1.00 0.00 C ATOM 422 CG MET A 843 -0.532 -4.049 -5.083 1.00 0.00 C ATOM 423 SD MET A 843 1.123 -3.670 -5.717 1.00 0.00 S ATOM 424 CE MET A 843 1.737 -2.776 -4.263 1.00 0.00 C ATOM 0 H MET A 843 -1.411 -7.341 -4.090 1.00 0.00 H new ATOM 0 HA MET A 843 0.641 -6.150 -5.497 1.00 0.00 H new ATOM 0 HB2 MET A 843 -1.418 -5.388 -3.636 1.00 0.00 H new ATOM 0 HB3 MET A 843 0.069 -4.636 -3.092 1.00 0.00 H new ATOM 0 HG2 MET A 843 -1.161 -4.436 -5.885 1.00 0.00 H new ATOM 0 HG3 MET A 843 -1.009 -3.141 -4.714 1.00 0.00 H new ATOM 0 HE1 MET A 843 2.574 -2.141 -4.553 1.00 0.00 H new ATOM 0 HE2 MET A 843 0.939 -2.158 -3.852 1.00 0.00 H new ATOM 0 HE3 MET A 843 2.068 -3.491 -3.509 1.00 0.00 H new ATOM 434 N GLY A 844 1.487 -6.733 -2.349 1.00 0.00 N ATOM 435 CA GLY A 844 2.629 -6.920 -1.475 1.00 0.00 C ATOM 436 C GLY A 844 3.510 -8.022 -2.005 1.00 0.00 C ATOM 437 O GLY A 844 4.732 -7.895 -2.049 1.00 0.00 O ATOM 0 H GLY A 844 0.580 -6.844 -1.895 1.00 0.00 H new ATOM 0 HA2 GLY A 844 3.197 -5.993 -1.402 1.00 0.00 H new ATOM 0 HA3 GLY A 844 2.290 -7.166 -0.469 1.00 0.00 H new ATOM 441 N SER A 845 2.883 -9.090 -2.445 1.00 0.00 N ATOM 442 CA SER A 845 3.603 -10.208 -3.007 1.00 0.00 C ATOM 443 C SER A 845 3.896 -9.965 -4.482 1.00 0.00 C ATOM 444 O SER A 845 4.266 -10.888 -5.214 1.00 0.00 O ATOM 445 CB SER A 845 2.785 -11.480 -2.846 1.00 0.00 C ATOM 446 OG SER A 845 2.057 -11.423 -1.615 1.00 0.00 O ATOM 0 H SER A 845 1.870 -9.207 -2.424 1.00 0.00 H new ATOM 0 HA SER A 845 4.549 -10.317 -2.477 1.00 0.00 H new ATOM 0 HB2 SER A 845 2.097 -11.592 -3.684 1.00 0.00 H new ATOM 0 HB3 SER A 845 3.441 -12.351 -2.854 1.00 0.00 H new ATOM 0 HG SER A 845 1.214 -10.943 -1.755 1.00 0.00 H new ATOM 452 N ASN A 846 3.712 -8.729 -4.922 1.00 0.00 N ATOM 453 CA ASN A 846 3.938 -8.381 -6.324 1.00 0.00 C ATOM 454 C ASN A 846 5.129 -7.464 -6.465 1.00 0.00 C ATOM 455 O ASN A 846 6.048 -7.746 -7.232 1.00 0.00 O ATOM 456 CB ASN A 846 2.696 -7.708 -6.926 1.00 0.00 C ATOM 457 CG ASN A 846 3.053 -7.021 -8.241 1.00 0.00 C ATOM 458 OD1 ASN A 846 3.611 -7.654 -9.140 1.00 0.00 O ATOM 459 ND2 ASN A 846 2.768 -5.763 -8.409 1.00 0.00 N ATOM 0 H ASN A 846 3.409 -7.952 -4.335 1.00 0.00 H new ATOM 0 HA ASN A 846 4.138 -9.305 -6.866 1.00 0.00 H new ATOM 0 HB2 ASN A 846 1.917 -8.451 -7.096 1.00 0.00 H new ATOM 0 HB3 ASN A 846 2.293 -6.978 -6.224 1.00 0.00 H new ATOM 0 HD21 ASN A 846 3.006 -5.299 -9.285 1.00 0.00 H new ATOM 0 HD22 ASN A 846 2.306 -5.241 -7.664 1.00 0.00 H new ATOM 466 N VAL A 847 5.120 -6.365 -5.733 1.00 0.00 N ATOM 467 CA VAL A 847 6.216 -5.418 -5.803 1.00 0.00 C ATOM 468 C VAL A 847 6.359 -4.648 -4.499 1.00 0.00 C ATOM 469 O VAL A 847 5.367 -4.277 -3.870 1.00 0.00 O ATOM 470 CB VAL A 847 6.004 -4.446 -6.981 1.00 0.00 C ATOM 471 CG1 VAL A 847 4.708 -3.652 -6.778 1.00 0.00 C ATOM 472 CG2 VAL A 847 7.189 -3.476 -7.076 1.00 0.00 C ATOM 0 H VAL A 847 4.372 -6.108 -5.088 1.00 0.00 H new ATOM 0 HA VAL A 847 7.138 -5.976 -5.966 1.00 0.00 H new ATOM 0 HB VAL A 847 5.932 -5.021 -7.904 1.00 0.00 H new ATOM 0 HG11 VAL A 847 4.566 -2.968 -7.614 1.00 0.00 H new ATOM 0 HG12 VAL A 847 3.864 -4.340 -6.724 1.00 0.00 H new ATOM 0 HG13 VAL A 847 4.771 -3.083 -5.851 1.00 0.00 H new ATOM 0 HG21 VAL A 847 7.033 -2.792 -7.910 1.00 0.00 H new ATOM 0 HG22 VAL A 847 7.268 -2.907 -6.150 1.00 0.00 H new ATOM 0 HG23 VAL A 847 8.108 -4.039 -7.236 1.00 0.00 H new ATOM 482 N MET A 848 7.598 -4.382 -4.121 1.00 0.00 N ATOM 483 CA MET A 848 7.885 -3.617 -2.924 1.00 0.00 C ATOM 484 C MET A 848 8.964 -2.593 -3.231 1.00 0.00 C ATOM 485 O MET A 848 10.149 -2.936 -3.310 1.00 0.00 O ATOM 486 CB MET A 848 8.361 -4.543 -1.791 1.00 0.00 C ATOM 487 CG MET A 848 7.577 -5.859 -1.816 1.00 0.00 C ATOM 488 SD MET A 848 8.271 -6.989 -0.577 1.00 0.00 S ATOM 489 CE MET A 848 6.712 -7.686 0.021 1.00 0.00 C ATOM 0 H MET A 848 8.426 -4.688 -4.632 1.00 0.00 H new ATOM 0 HA MET A 848 6.975 -3.112 -2.601 1.00 0.00 H new ATOM 0 HB2 MET A 848 9.427 -4.744 -1.900 1.00 0.00 H new ATOM 0 HB3 MET A 848 8.227 -4.050 -0.828 1.00 0.00 H new ATOM 0 HG2 MET A 848 6.524 -5.673 -1.607 1.00 0.00 H new ATOM 0 HG3 MET A 848 7.630 -6.309 -2.807 1.00 0.00 H new ATOM 0 HE1 MET A 848 6.701 -7.671 1.111 1.00 0.00 H new ATOM 0 HE2 MET A 848 5.879 -7.094 -0.358 1.00 0.00 H new ATOM 0 HE3 MET A 848 6.615 -8.714 -0.329 1.00 0.00 H new ATOM 499 N GLU A 849 8.553 -1.346 -3.407 1.00 0.00 N ATOM 500 CA GLU A 849 9.479 -0.260 -3.708 1.00 0.00 C ATOM 501 C GLU A 849 8.856 1.056 -3.305 1.00 0.00 C ATOM 502 O GLU A 849 7.699 1.297 -3.595 1.00 0.00 O ATOM 503 CB GLU A 849 9.804 -0.218 -5.209 1.00 0.00 C ATOM 504 CG GLU A 849 10.999 -1.118 -5.529 1.00 0.00 C ATOM 505 CD GLU A 849 12.242 -0.614 -4.824 1.00 0.00 C ATOM 506 OE1 GLU A 849 12.591 0.530 -5.023 1.00 0.00 O ATOM 507 OE2 GLU A 849 12.832 -1.379 -4.098 1.00 0.00 O ATOM 0 H GLU A 849 7.576 -1.058 -3.346 1.00 0.00 H new ATOM 0 HA GLU A 849 10.401 -0.430 -3.152 1.00 0.00 H new ATOM 0 HB2 GLU A 849 8.936 -0.540 -5.783 1.00 0.00 H new ATOM 0 HB3 GLU A 849 10.023 0.806 -5.510 1.00 0.00 H new ATOM 0 HG2 GLU A 849 10.786 -2.141 -5.218 1.00 0.00 H new ATOM 0 HG3 GLU A 849 11.168 -1.141 -6.606 1.00 0.00 H new ATOM 510 N ASP A 850 9.638 1.919 -2.676 1.00 0.00 N ATOM 511 CA ASP A 850 9.140 3.228 -2.237 1.00 0.00 C ATOM 512 C ASP A 850 8.317 3.901 -3.328 1.00 0.00 C ATOM 513 O ASP A 850 7.436 4.722 -3.043 1.00 0.00 O ATOM 514 CB ASP A 850 10.311 4.132 -1.842 1.00 0.00 C ATOM 515 CG ASP A 850 10.918 4.786 -3.072 1.00 0.00 C ATOM 516 OD1 ASP A 850 11.289 4.073 -3.977 1.00 0.00 O ATOM 517 OD2 ASP A 850 11.004 5.992 -3.092 1.00 0.00 O ATOM 0 H ASP A 850 10.618 1.744 -2.455 1.00 0.00 H new ATOM 0 HA ASP A 850 8.496 3.068 -1.372 1.00 0.00 H new ATOM 0 HB2 ASP A 850 9.968 4.899 -1.147 1.00 0.00 H new ATOM 0 HB3 ASP A 850 11.070 3.547 -1.322 1.00 0.00 H new ATOM 520 N GLN A 851 8.603 3.558 -4.568 1.00 0.00 N ATOM 521 CA GLN A 851 7.879 4.118 -5.690 1.00 0.00 C ATOM 522 C GLN A 851 6.385 3.866 -5.540 1.00 0.00 C ATOM 523 O GLN A 851 5.570 4.598 -6.092 1.00 0.00 O ATOM 524 CB GLN A 851 8.371 3.514 -7.010 1.00 0.00 C ATOM 525 CG GLN A 851 8.452 1.986 -6.896 1.00 0.00 C ATOM 526 CD GLN A 851 7.480 1.331 -7.868 1.00 0.00 C ATOM 527 OE1 GLN A 851 7.886 0.521 -8.700 1.00 0.00 O ATOM 528 NE2 GLN A 851 6.217 1.630 -7.813 1.00 0.00 N ATOM 0 H GLN A 851 9.333 2.893 -4.824 1.00 0.00 H new ATOM 0 HA GLN A 851 8.061 5.193 -5.704 1.00 0.00 H new ATOM 0 HB2 GLN A 851 7.695 3.790 -7.819 1.00 0.00 H new ATOM 0 HB3 GLN A 851 9.351 3.920 -7.261 1.00 0.00 H new ATOM 0 HG2 GLN A 851 9.468 1.652 -7.107 1.00 0.00 H new ATOM 0 HG3 GLN A 851 8.220 1.678 -5.876 1.00 0.00 H new ATOM 0 HE21 GLN A 851 5.882 2.302 -7.123 1.00 0.00 H new ATOM 0 HE22 GLN A 851 5.561 1.193 -8.460 1.00 0.00 H new ATOM 537 N ASP A 852 6.036 2.806 -4.815 1.00 0.00 N ATOM 538 CA ASP A 852 4.635 2.434 -4.632 1.00 0.00 C ATOM 539 C ASP A 852 3.837 3.592 -4.046 1.00 0.00 C ATOM 540 O ASP A 852 2.937 4.146 -4.695 1.00 0.00 O ATOM 541 CB ASP A 852 4.523 1.185 -3.708 1.00 0.00 C ATOM 542 CG ASP A 852 5.410 1.306 -2.448 1.00 0.00 C ATOM 543 OD1 ASP A 852 5.770 2.415 -2.079 1.00 0.00 O ATOM 544 OD2 ASP A 852 5.720 0.276 -1.866 1.00 0.00 O ATOM 0 H ASP A 852 6.701 2.191 -4.346 1.00 0.00 H new ATOM 0 HA ASP A 852 4.219 2.190 -5.609 1.00 0.00 H new ATOM 0 HB2 ASP A 852 3.484 1.051 -3.407 1.00 0.00 H new ATOM 0 HB3 ASP A 852 4.810 0.295 -4.268 1.00 0.00 H new ATOM 547 N LEU A 853 4.195 3.988 -2.860 1.00 0.00 N ATOM 548 CA LEU A 853 3.543 5.093 -2.211 1.00 0.00 C ATOM 549 C LEU A 853 3.848 6.374 -2.951 1.00 0.00 C ATOM 550 O LEU A 853 3.046 7.314 -2.956 1.00 0.00 O ATOM 551 CB LEU A 853 3.989 5.180 -0.768 1.00 0.00 C ATOM 552 CG LEU A 853 3.626 3.867 -0.060 1.00 0.00 C ATOM 553 CD1 LEU A 853 4.602 3.605 1.081 1.00 0.00 C ATOM 554 CD2 LEU A 853 2.197 3.948 0.486 1.00 0.00 C ATOM 0 H LEU A 853 4.943 3.558 -2.316 1.00 0.00 H new ATOM 0 HA LEU A 853 2.464 4.937 -2.225 1.00 0.00 H new ATOM 0 HB2 LEU A 853 5.064 5.353 -0.715 1.00 0.00 H new ATOM 0 HB3 LEU A 853 3.505 6.022 -0.273 1.00 0.00 H new ATOM 0 HG LEU A 853 3.688 3.048 -0.776 1.00 0.00 H new ATOM 0 HD11 LEU A 853 4.338 2.672 1.579 1.00 0.00 H new ATOM 0 HD12 LEU A 853 5.614 3.531 0.684 1.00 0.00 H new ATOM 0 HD13 LEU A 853 4.553 4.425 1.798 1.00 0.00 H new ATOM 0 HD21 LEU A 853 1.945 3.013 0.987 1.00 0.00 H new ATOM 0 HD22 LEU A 853 2.125 4.771 1.196 1.00 0.00 H new ATOM 0 HD23 LEU A 853 1.502 4.117 -0.337 1.00 0.00 H new ATOM 566 N LEU A 854 4.977 6.384 -3.637 1.00 0.00 N ATOM 567 CA LEU A 854 5.333 7.527 -4.455 1.00 0.00 C ATOM 568 C LEU A 854 4.333 7.652 -5.593 1.00 0.00 C ATOM 569 O LEU A 854 3.901 8.751 -5.940 1.00 0.00 O ATOM 570 CB LEU A 854 6.750 7.367 -5.020 1.00 0.00 C ATOM 571 CG LEU A 854 7.349 8.750 -5.317 1.00 0.00 C ATOM 572 CD1 LEU A 854 7.523 9.534 -4.010 1.00 0.00 C ATOM 573 CD2 LEU A 854 8.711 8.579 -5.992 1.00 0.00 C ATOM 0 H LEU A 854 5.655 5.622 -3.644 1.00 0.00 H new ATOM 0 HA LEU A 854 5.310 8.427 -3.841 1.00 0.00 H new ATOM 0 HB2 LEU A 854 7.378 6.834 -4.306 1.00 0.00 H new ATOM 0 HB3 LEU A 854 6.723 6.769 -5.931 1.00 0.00 H new ATOM 0 HG LEU A 854 6.677 9.298 -5.978 1.00 0.00 H new ATOM 0 HD11 LEU A 854 7.948 10.514 -4.227 1.00 0.00 H new ATOM 0 HD12 LEU A 854 6.553 9.658 -3.528 1.00 0.00 H new ATOM 0 HD13 LEU A 854 8.192 8.988 -3.344 1.00 0.00 H new ATOM 0 HD21 LEU A 854 9.138 9.559 -6.204 1.00 0.00 H new ATOM 0 HD22 LEU A 854 9.379 8.028 -5.330 1.00 0.00 H new ATOM 0 HD23 LEU A 854 8.588 8.028 -6.924 1.00 0.00 H new ATOM 585 N GLU A 855 3.938 6.503 -6.146 1.00 0.00 N ATOM 586 CA GLU A 855 2.958 6.472 -7.220 1.00 0.00 C ATOM 587 C GLU A 855 1.670 7.142 -6.771 1.00 0.00 C ATOM 588 O GLU A 855 1.175 8.060 -7.432 1.00 0.00 O ATOM 589 CB GLU A 855 2.668 5.027 -7.641 1.00 0.00 C ATOM 590 CG GLU A 855 3.825 4.472 -8.478 1.00 0.00 C ATOM 591 CD GLU A 855 3.572 4.735 -9.946 1.00 0.00 C ATOM 592 OE1 GLU A 855 2.640 4.168 -10.478 1.00 0.00 O ATOM 593 OE2 GLU A 855 4.311 5.499 -10.521 1.00 0.00 O ATOM 0 H GLU A 855 4.285 5.586 -5.864 1.00 0.00 H new ATOM 0 HA GLU A 855 3.366 7.012 -8.074 1.00 0.00 H new ATOM 0 HB2 GLU A 855 2.520 4.407 -6.757 1.00 0.00 H new ATOM 0 HB3 GLU A 855 1.743 4.988 -8.216 1.00 0.00 H new ATOM 0 HG2 GLU A 855 4.762 4.938 -8.173 1.00 0.00 H new ATOM 0 HG3 GLU A 855 3.930 3.401 -8.304 1.00 0.00 H new ATOM 596 N ILE A 856 1.125 6.691 -5.640 1.00 0.00 N ATOM 597 CA ILE A 856 -0.112 7.290 -5.122 1.00 0.00 C ATOM 598 C ILE A 856 0.139 8.713 -4.617 1.00 0.00 C ATOM 599 O ILE A 856 -0.801 9.457 -4.340 1.00 0.00 O ATOM 600 CB ILE A 856 -0.757 6.428 -4.015 1.00 0.00 C ATOM 601 CG1 ILE A 856 0.315 5.629 -3.246 1.00 0.00 C ATOM 602 CG2 ILE A 856 -1.764 5.467 -4.646 1.00 0.00 C ATOM 603 CD1 ILE A 856 0.335 4.170 -3.724 1.00 0.00 C ATOM 0 H ILE A 856 1.507 5.932 -5.075 1.00 0.00 H new ATOM 0 HA ILE A 856 -0.816 7.334 -5.953 1.00 0.00 H new ATOM 0 HB ILE A 856 -1.264 7.086 -3.309 1.00 0.00 H new ATOM 0 HG12 ILE A 856 1.295 6.082 -3.397 1.00 0.00 H new ATOM 0 HG13 ILE A 856 0.109 5.666 -2.176 1.00 0.00 H new ATOM 0 HG21 ILE A 856 -2.222 4.857 -3.867 1.00 0.00 H new ATOM 0 HG22 ILE A 856 -2.537 6.037 -5.162 1.00 0.00 H new ATOM 0 HG23 ILE A 856 -1.253 4.821 -5.360 1.00 0.00 H new ATOM 0 HD11 ILE A 856 1.096 3.617 -3.173 1.00 0.00 H new ATOM 0 HD12 ILE A 856 -0.641 3.716 -3.549 1.00 0.00 H new ATOM 0 HD13 ILE A 856 0.564 4.139 -4.789 1.00 0.00 H new ATOM 614 N GLY A 857 1.405 9.093 -4.543 1.00 0.00 N ATOM 615 CA GLY A 857 1.775 10.444 -4.129 1.00 0.00 C ATOM 616 C GLY A 857 1.690 10.627 -2.620 1.00 0.00 C ATOM 617 O GLY A 857 1.294 11.692 -2.139 1.00 0.00 O ATOM 0 H GLY A 857 2.196 8.488 -4.763 1.00 0.00 H new ATOM 0 HA2 GLY A 857 2.790 10.659 -4.463 1.00 0.00 H new ATOM 0 HA3 GLY A 857 1.119 11.164 -4.618 1.00 0.00 H new ATOM 621 N ILE A 858 2.096 9.613 -1.871 1.00 0.00 N ATOM 622 CA ILE A 858 2.096 9.711 -0.415 1.00 0.00 C ATOM 623 C ILE A 858 3.347 10.453 0.050 1.00 0.00 C ATOM 624 O ILE A 858 4.469 10.039 -0.249 1.00 0.00 O ATOM 625 CB ILE A 858 2.050 8.313 0.218 1.00 0.00 C ATOM 626 CG1 ILE A 858 0.986 7.454 -0.485 1.00 0.00 C ATOM 627 CG2 ILE A 858 1.708 8.426 1.708 1.00 0.00 C ATOM 628 CD1 ILE A 858 -0.406 8.060 -0.271 1.00 0.00 C ATOM 0 H ILE A 858 2.427 8.721 -2.240 1.00 0.00 H new ATOM 0 HA ILE A 858 1.210 10.263 -0.100 1.00 0.00 H new ATOM 0 HB ILE A 858 3.027 7.843 0.105 1.00 0.00 H new ATOM 0 HG12 ILE A 858 1.204 7.392 -1.551 1.00 0.00 H new ATOM 0 HG13 ILE A 858 1.012 6.437 -0.094 1.00 0.00 H new ATOM 0 HG21 ILE A 858 1.677 7.430 2.151 1.00 0.00 H new ATOM 0 HG22 ILE A 858 2.468 9.024 2.211 1.00 0.00 H new ATOM 0 HG23 ILE A 858 0.735 8.905 1.823 1.00 0.00 H new ATOM 0 HD11 ILE A 858 -1.152 7.444 -0.773 1.00 0.00 H new ATOM 0 HD12 ILE A 858 -0.626 8.099 0.796 1.00 0.00 H new ATOM 0 HD13 ILE A 858 -0.431 9.069 -0.684 1.00 0.00 H new ATOM 639 N LEU A 859 3.150 11.565 0.748 1.00 0.00 N ATOM 640 CA LEU A 859 4.268 12.385 1.216 1.00 0.00 C ATOM 641 C LEU A 859 4.643 12.048 2.656 1.00 0.00 C ATOM 642 O LEU A 859 5.684 12.485 3.153 1.00 0.00 O ATOM 643 CB LEU A 859 3.913 13.871 1.105 1.00 0.00 C ATOM 644 CG LEU A 859 3.415 14.177 -0.316 1.00 0.00 C ATOM 645 CD1 LEU A 859 2.920 15.619 -0.386 1.00 0.00 C ATOM 646 CD2 LEU A 859 4.561 13.985 -1.318 1.00 0.00 C ATOM 0 H LEU A 859 2.229 11.922 1.004 1.00 0.00 H new ATOM 0 HA LEU A 859 5.129 12.168 0.583 1.00 0.00 H new ATOM 0 HB2 LEU A 859 3.144 14.127 1.834 1.00 0.00 H new ATOM 0 HB3 LEU A 859 4.786 14.482 1.335 1.00 0.00 H new ATOM 0 HG LEU A 859 2.599 13.498 -0.563 1.00 0.00 H new ATOM 0 HD11 LEU A 859 2.567 15.834 -1.395 1.00 0.00 H new ATOM 0 HD12 LEU A 859 2.103 15.758 0.322 1.00 0.00 H new ATOM 0 HD13 LEU A 859 3.736 16.296 -0.135 1.00 0.00 H new ATOM 0 HD21 LEU A 859 4.204 14.203 -2.325 1.00 0.00 H new ATOM 0 HD22 LEU A 859 5.379 14.661 -1.069 1.00 0.00 H new ATOM 0 HD23 LEU A 859 4.915 12.955 -1.273 1.00 0.00 H new ATOM 658 N ASN A 860 3.797 11.285 3.322 1.00 0.00 N ATOM 659 CA ASN A 860 4.055 10.887 4.708 1.00 0.00 C ATOM 660 C ASN A 860 5.323 10.043 4.777 1.00 0.00 C ATOM 661 O ASN A 860 5.786 9.547 3.760 1.00 0.00 O ATOM 662 CB ASN A 860 2.861 10.085 5.251 1.00 0.00 C ATOM 663 CG ASN A 860 3.231 9.403 6.562 1.00 0.00 C ATOM 664 OD1 ASN A 860 3.466 8.192 6.588 1.00 0.00 O ATOM 665 ND2 ASN A 860 3.295 10.101 7.652 1.00 0.00 N ATOM 0 H ASN A 860 2.925 10.925 2.934 1.00 0.00 H new ATOM 0 HA ASN A 860 4.190 11.781 5.317 1.00 0.00 H new ATOM 0 HB2 ASN A 860 2.010 10.748 5.406 1.00 0.00 H new ATOM 0 HB3 ASN A 860 2.554 9.338 4.519 1.00 0.00 H new ATOM 0 HD21 ASN A 860 3.540 9.649 8.533 1.00 0.00 H new ATOM 0 HD22 ASN A 860 3.100 11.102 7.629 1.00 0.00 H new ATOM 672 N SER A 861 5.895 9.900 5.968 1.00 0.00 N ATOM 673 CA SER A 861 7.102 9.086 6.131 1.00 0.00 C ATOM 674 C SER A 861 6.754 7.648 6.546 1.00 0.00 C ATOM 675 O SER A 861 7.223 6.676 5.942 1.00 0.00 O ATOM 676 CB SER A 861 8.037 9.713 7.164 1.00 0.00 C ATOM 677 OG SER A 861 7.976 11.137 7.062 1.00 0.00 O ATOM 0 H SER A 861 5.551 10.330 6.827 1.00 0.00 H new ATOM 0 HA SER A 861 7.609 9.051 5.166 1.00 0.00 H new ATOM 0 HB2 SER A 861 7.751 9.397 8.167 1.00 0.00 H new ATOM 0 HB3 SER A 861 9.059 9.370 7.001 1.00 0.00 H new ATOM 0 HG SER A 861 8.575 11.538 7.726 1.00 0.00 H new ATOM 683 N GLY A 862 5.968 7.530 7.610 1.00 0.00 N ATOM 684 CA GLY A 862 5.600 6.232 8.176 1.00 0.00 C ATOM 685 C GLY A 862 4.990 5.290 7.147 1.00 0.00 C ATOM 686 O GLY A 862 5.297 4.094 7.139 1.00 0.00 O ATOM 0 H GLY A 862 5.568 8.327 8.105 1.00 0.00 H new ATOM 0 HA2 GLY A 862 6.485 5.766 8.609 1.00 0.00 H new ATOM 0 HA3 GLY A 862 4.890 6.384 8.989 1.00 0.00 H new ATOM 690 N HIS A 863 4.092 5.811 6.316 1.00 0.00 N ATOM 691 CA HIS A 863 3.405 4.982 5.323 1.00 0.00 C ATOM 692 C HIS A 863 4.353 3.960 4.704 1.00 0.00 C ATOM 693 O HIS A 863 4.024 2.786 4.604 1.00 0.00 O ATOM 694 CB HIS A 863 2.766 5.851 4.227 1.00 0.00 C ATOM 695 CG HIS A 863 3.839 6.456 3.371 1.00 0.00 C ATOM 696 ND1 HIS A 863 3.810 6.396 1.988 1.00 0.00 N ATOM 697 CD2 HIS A 863 4.978 7.132 3.690 1.00 0.00 C ATOM 698 CE1 HIS A 863 4.913 7.027 1.535 1.00 0.00 C ATOM 699 NE2 HIS A 863 5.657 7.491 2.533 1.00 0.00 N ATOM 0 H HIS A 863 3.823 6.795 6.307 1.00 0.00 H new ATOM 0 HA HIS A 863 2.613 4.441 5.840 1.00 0.00 H new ATOM 0 HB2 HIS A 863 2.097 5.247 3.615 1.00 0.00 H new ATOM 0 HB3 HIS A 863 2.162 6.637 4.679 1.00 0.00 H new ATOM 0 HD2 HIS A 863 5.305 7.356 4.695 1.00 0.00 H new ATOM 0 HE1 HIS A 863 5.161 7.141 0.490 1.00 0.00 H new ATOM 0 HE2 HIS A 863 6.538 8.001 2.464 1.00 0.00 H new ATOM 704 N ARG A 864 5.533 4.413 4.307 1.00 0.00 N ATOM 705 CA ARG A 864 6.528 3.528 3.712 1.00 0.00 C ATOM 706 C ARG A 864 6.810 2.356 4.636 1.00 0.00 C ATOM 707 O ARG A 864 6.669 1.194 4.248 1.00 0.00 O ATOM 708 CB ARG A 864 7.825 4.301 3.444 1.00 0.00 C ATOM 709 CG ARG A 864 7.771 4.964 2.059 1.00 0.00 C ATOM 710 CD ARG A 864 7.940 3.919 0.930 1.00 0.00 C ATOM 711 NE ARG A 864 8.261 2.585 1.465 1.00 0.00 N ATOM 712 CZ ARG A 864 7.812 1.456 0.886 1.00 0.00 C ATOM 713 NH1 ARG A 864 7.058 1.517 -0.181 1.00 0.00 N ATOM 714 NH2 ARG A 864 8.137 0.298 1.386 1.00 0.00 N ATOM 0 H ARG A 864 5.826 5.387 4.385 1.00 0.00 H new ATOM 0 HA ARG A 864 6.136 3.148 2.769 1.00 0.00 H new ATOM 0 HB2 ARG A 864 7.970 5.060 4.213 1.00 0.00 H new ATOM 0 HB3 ARG A 864 8.678 3.625 3.498 1.00 0.00 H new ATOM 0 HG2 ARG A 864 6.820 5.483 1.938 1.00 0.00 H new ATOM 0 HG3 ARG A 864 8.556 5.716 1.982 1.00 0.00 H new ATOM 0 HD2 ARG A 864 7.022 3.865 0.344 1.00 0.00 H new ATOM 0 HD3 ARG A 864 8.732 4.240 0.253 1.00 0.00 H new ATOM 0 HE ARG A 864 8.842 2.514 2.301 1.00 0.00 H new ATOM 0 HH11 ARG A 864 6.808 2.423 -0.578 1.00 0.00 H new ATOM 0 HH12 ARG A 864 6.720 0.659 -0.616 1.00 0.00 H new ATOM 0 HH21 ARG A 864 8.730 0.248 2.214 1.00 0.00 H new ATOM 0 HH22 ARG A 864 7.798 -0.559 0.949 1.00 0.00 H new ATOM 717 N GLN A 865 7.191 2.669 5.860 1.00 0.00 N ATOM 718 CA GLN A 865 7.485 1.647 6.851 1.00 0.00 C ATOM 719 C GLN A 865 6.251 0.809 7.123 1.00 0.00 C ATOM 720 O GLN A 865 6.300 -0.418 7.104 1.00 0.00 O ATOM 721 CB GLN A 865 7.963 2.293 8.159 1.00 0.00 C ATOM 722 CG GLN A 865 9.112 3.266 7.873 1.00 0.00 C ATOM 723 CD GLN A 865 10.343 2.496 7.425 1.00 0.00 C ATOM 724 OE1 GLN A 865 10.491 2.198 6.242 1.00 0.00 O ATOM 725 NE2 GLN A 865 11.230 2.140 8.302 1.00 0.00 N ATOM 0 H GLN A 865 7.305 3.626 6.194 1.00 0.00 H new ATOM 0 HA GLN A 865 8.275 1.007 6.459 1.00 0.00 H new ATOM 0 HB2 GLN A 865 7.138 2.822 8.636 1.00 0.00 H new ATOM 0 HB3 GLN A 865 8.293 1.522 8.856 1.00 0.00 H new ATOM 0 HG2 GLN A 865 8.815 3.976 7.101 1.00 0.00 H new ATOM 0 HG3 GLN A 865 9.340 3.845 8.767 1.00 0.00 H new ATOM 0 HE21 GLN A 865 11.105 2.388 9.283 1.00 0.00 H new ATOM 0 HE22 GLN A 865 12.052 1.612 8.010 1.00 0.00 H new ATOM 734 N ARG A 866 5.149 1.477 7.386 1.00 0.00 N ATOM 735 CA ARG A 866 3.905 0.796 7.681 1.00 0.00 C ATOM 736 C ARG A 866 3.476 -0.086 6.517 1.00 0.00 C ATOM 737 O ARG A 866 3.197 -1.270 6.697 1.00 0.00 O ATOM 738 CB ARG A 866 2.815 1.815 8.008 1.00 0.00 C ATOM 739 CG ARG A 866 3.157 2.530 9.324 1.00 0.00 C ATOM 740 CD ARG A 866 2.870 1.597 10.511 1.00 0.00 C ATOM 741 NE ARG A 866 4.051 0.782 10.835 1.00 0.00 N ATOM 742 CZ ARG A 866 4.870 1.089 11.846 1.00 0.00 C ATOM 743 NH1 ARG A 866 4.695 2.189 12.521 1.00 0.00 N ATOM 744 NH2 ARG A 866 5.856 0.291 12.145 1.00 0.00 N ATOM 0 H ARG A 866 5.088 2.495 7.402 1.00 0.00 H new ATOM 0 HA ARG A 866 4.062 0.155 8.548 1.00 0.00 H new ATOM 0 HB2 ARG A 866 2.728 2.541 7.200 1.00 0.00 H new ATOM 0 HB3 ARG A 866 1.850 1.316 8.094 1.00 0.00 H new ATOM 0 HG2 ARG A 866 4.206 2.825 9.327 1.00 0.00 H new ATOM 0 HG3 ARG A 866 2.569 3.443 9.416 1.00 0.00 H new ATOM 0 HD2 ARG A 866 2.580 2.187 11.381 1.00 0.00 H new ATOM 0 HD3 ARG A 866 2.029 0.947 10.272 1.00 0.00 H new ATOM 0 HE ARG A 866 4.251 -0.044 10.270 1.00 0.00 H new ATOM 0 HH11 ARG A 866 3.931 2.820 12.279 1.00 0.00 H new ATOM 0 HH12 ARG A 866 5.322 2.420 13.292 1.00 0.00 H new ATOM 0 HH21 ARG A 866 6.001 -0.564 11.608 1.00 0.00 H new ATOM 0 HH22 ARG A 866 6.483 0.522 12.916 1.00 0.00 H new ATOM 747 N ILE A 867 3.424 0.488 5.329 1.00 0.00 N ATOM 748 CA ILE A 867 3.020 -0.258 4.151 1.00 0.00 C ATOM 749 C ILE A 867 3.954 -1.436 3.910 1.00 0.00 C ATOM 750 O ILE A 867 3.494 -2.556 3.691 1.00 0.00 O ATOM 751 CB ILE A 867 2.967 0.661 2.922 1.00 0.00 C ATOM 752 CG1 ILE A 867 1.849 1.700 3.121 1.00 0.00 C ATOM 753 CG2 ILE A 867 2.678 -0.165 1.660 1.00 0.00 C ATOM 754 CD1 ILE A 867 0.488 1.088 2.759 1.00 0.00 C ATOM 0 H ILE A 867 3.656 1.466 5.154 1.00 0.00 H new ATOM 0 HA ILE A 867 2.019 -0.653 4.323 1.00 0.00 H new ATOM 0 HB ILE A 867 3.927 1.164 2.804 1.00 0.00 H new ATOM 0 HG12 ILE A 867 1.839 2.041 4.156 1.00 0.00 H new ATOM 0 HG13 ILE A 867 2.040 2.575 2.499 1.00 0.00 H new ATOM 0 HG21 ILE A 867 2.642 0.495 0.793 1.00 0.00 H new ATOM 0 HG22 ILE A 867 3.467 -0.904 1.521 1.00 0.00 H new ATOM 0 HG23 ILE A 867 1.720 -0.673 1.769 1.00 0.00 H new ATOM 0 HD11 ILE A 867 -0.295 1.832 2.904 1.00 0.00 H new ATOM 0 HD12 ILE A 867 0.498 0.769 1.717 1.00 0.00 H new ATOM 0 HD13 ILE A 867 0.294 0.228 3.400 1.00 0.00 H new ATOM 765 N LEU A 868 5.268 -1.197 3.979 1.00 0.00 N ATOM 766 CA LEU A 868 6.221 -2.286 3.788 1.00 0.00 C ATOM 767 C LEU A 868 5.900 -3.414 4.753 1.00 0.00 C ATOM 768 O LEU A 868 5.808 -4.582 4.366 1.00 0.00 O ATOM 769 CB LEU A 868 7.683 -1.789 3.948 1.00 0.00 C ATOM 770 CG LEU A 868 8.238 -2.085 5.353 1.00 0.00 C ATOM 771 CD1 LEU A 868 8.673 -3.554 5.449 1.00 0.00 C ATOM 772 CD2 LEU A 868 9.450 -1.188 5.618 1.00 0.00 C ATOM 0 H LEU A 868 5.684 -0.284 4.161 1.00 0.00 H new ATOM 0 HA LEU A 868 6.130 -2.665 2.770 1.00 0.00 H new ATOM 0 HB2 LEU A 868 8.314 -2.269 3.200 1.00 0.00 H new ATOM 0 HB3 LEU A 868 7.725 -0.716 3.759 1.00 0.00 H new ATOM 0 HG LEU A 868 7.460 -1.890 6.091 1.00 0.00 H new ATOM 0 HD11 LEU A 868 9.064 -3.753 6.447 1.00 0.00 H new ATOM 0 HD12 LEU A 868 7.816 -4.200 5.259 1.00 0.00 H new ATOM 0 HD13 LEU A 868 9.448 -3.753 4.709 1.00 0.00 H new ATOM 0 HD21 LEU A 868 9.845 -1.395 6.612 1.00 0.00 H new ATOM 0 HD22 LEU A 868 10.220 -1.387 4.873 1.00 0.00 H new ATOM 0 HD23 LEU A 868 9.149 -0.142 5.558 1.00 0.00 H new ATOM 784 N GLN A 869 5.650 -3.045 5.991 1.00 0.00 N ATOM 785 CA GLN A 869 5.253 -4.008 6.999 1.00 0.00 C ATOM 786 C GLN A 869 3.906 -4.603 6.622 1.00 0.00 C ATOM 787 O GLN A 869 3.670 -5.807 6.787 1.00 0.00 O ATOM 788 CB GLN A 869 5.141 -3.335 8.371 1.00 0.00 C ATOM 789 CG GLN A 869 6.516 -2.830 8.819 1.00 0.00 C ATOM 790 CD GLN A 869 6.369 -1.535 9.610 1.00 0.00 C ATOM 791 OE1 GLN A 869 5.276 -1.220 10.104 1.00 0.00 O ATOM 792 NE2 GLN A 869 7.400 -0.760 9.767 1.00 0.00 N ATOM 0 H GLN A 869 5.714 -2.084 6.325 1.00 0.00 H new ATOM 0 HA GLN A 869 6.008 -4.792 7.052 1.00 0.00 H new ATOM 0 HB2 GLN A 869 4.437 -2.504 8.322 1.00 0.00 H new ATOM 0 HB3 GLN A 869 4.748 -4.042 9.101 1.00 0.00 H new ATOM 0 HG2 GLN A 869 7.007 -3.586 9.432 1.00 0.00 H new ATOM 0 HG3 GLN A 869 7.151 -2.663 7.949 1.00 0.00 H new ATOM 0 HE21 GLN A 869 8.299 -1.019 9.361 1.00 0.00 H new ATOM 0 HE22 GLN A 869 7.310 0.107 10.296 1.00 0.00 H new ATOM 801 N ALA A 870 3.028 -3.749 6.115 1.00 0.00 N ATOM 802 CA ALA A 870 1.698 -4.166 5.720 1.00 0.00 C ATOM 803 C ALA A 870 1.770 -5.248 4.664 1.00 0.00 C ATOM 804 O ALA A 870 1.118 -6.287 4.789 1.00 0.00 O ATOM 805 CB ALA A 870 0.911 -2.973 5.177 1.00 0.00 C ATOM 0 H ALA A 870 3.219 -2.758 5.968 1.00 0.00 H new ATOM 0 HA ALA A 870 1.190 -4.564 6.599 1.00 0.00 H new ATOM 0 HB1 ALA A 870 -0.087 -3.299 4.883 1.00 0.00 H new ATOM 0 HB2 ALA A 870 0.830 -2.208 5.949 1.00 0.00 H new ATOM 0 HB3 ALA A 870 1.428 -2.560 4.310 1.00 0.00 H new ATOM 811 N ILE A 871 2.568 -5.019 3.624 1.00 0.00 N ATOM 812 CA ILE A 871 2.709 -6.011 2.584 1.00 0.00 C ATOM 813 C ILE A 871 3.431 -7.228 3.126 1.00 0.00 C ATOM 814 O ILE A 871 2.998 -8.353 2.922 1.00 0.00 O ATOM 815 CB ILE A 871 3.428 -5.450 1.343 1.00 0.00 C ATOM 816 CG1 ILE A 871 4.721 -4.742 1.735 1.00 0.00 C ATOM 817 CG2 ILE A 871 2.521 -4.451 0.623 1.00 0.00 C ATOM 818 CD1 ILE A 871 5.433 -4.261 0.467 1.00 0.00 C ATOM 0 H ILE A 871 3.114 -4.168 3.488 1.00 0.00 H new ATOM 0 HA ILE A 871 1.710 -6.304 2.263 1.00 0.00 H new ATOM 0 HB ILE A 871 3.664 -6.287 0.685 1.00 0.00 H new ATOM 0 HG12 ILE A 871 4.504 -3.897 2.388 1.00 0.00 H new ATOM 0 HG13 ILE A 871 5.366 -5.419 2.294 1.00 0.00 H new ATOM 0 HG21 ILE A 871 3.036 -4.058 -0.254 1.00 0.00 H new ATOM 0 HG22 ILE A 871 1.604 -4.951 0.311 1.00 0.00 H new ATOM 0 HG23 ILE A 871 2.276 -3.631 1.297 1.00 0.00 H new ATOM 0 HD11 ILE A 871 6.358 -3.754 0.740 1.00 0.00 H new ATOM 0 HD12 ILE A 871 5.662 -5.116 -0.169 1.00 0.00 H new ATOM 0 HD13 ILE A 871 4.786 -3.570 -0.074 1.00 0.00 H new ATOM 829 N GLN A 872 4.510 -6.990 3.866 1.00 0.00 N ATOM 830 CA GLN A 872 5.268 -8.081 4.471 1.00 0.00 C ATOM 831 C GLN A 872 4.349 -8.971 5.299 1.00 0.00 C ATOM 832 O GLN A 872 4.605 -10.163 5.459 1.00 0.00 O ATOM 833 CB GLN A 872 6.385 -7.525 5.362 1.00 0.00 C ATOM 834 CG GLN A 872 7.548 -7.037 4.491 1.00 0.00 C ATOM 835 CD GLN A 872 8.345 -8.227 3.975 1.00 0.00 C ATOM 836 OE1 GLN A 872 8.437 -8.434 2.767 1.00 0.00 O ATOM 837 NE2 GLN A 872 8.927 -9.023 4.816 1.00 0.00 N ATOM 0 H GLN A 872 4.877 -6.059 4.060 1.00 0.00 H new ATOM 0 HA GLN A 872 5.712 -8.674 3.671 1.00 0.00 H new ATOM 0 HB2 GLN A 872 6.004 -6.704 5.969 1.00 0.00 H new ATOM 0 HB3 GLN A 872 6.732 -8.296 6.050 1.00 0.00 H new ATOM 0 HG2 GLN A 872 7.166 -6.453 3.653 1.00 0.00 H new ATOM 0 HG3 GLN A 872 8.195 -6.378 5.070 1.00 0.00 H new ATOM 0 HE21 GLN A 872 8.850 -8.850 5.818 1.00 0.00 H new ATOM 0 HE22 GLN A 872 9.462 -9.822 4.476 1.00 0.00 H new ATOM 846 N LEU A 873 3.291 -8.384 5.830 1.00 0.00 N ATOM 847 CA LEU A 873 2.341 -9.123 6.655 1.00 0.00 C ATOM 848 C LEU A 873 1.453 -10.030 5.805 1.00 0.00 C ATOM 849 O LEU A 873 0.782 -10.921 6.334 1.00 0.00 O ATOM 850 CB LEU A 873 1.456 -8.145 7.453 1.00 0.00 C ATOM 851 CG LEU A 873 1.482 -8.492 8.955 1.00 0.00 C ATOM 852 CD1 LEU A 873 1.055 -9.947 9.173 1.00 0.00 C ATOM 853 CD2 LEU A 873 2.892 -8.279 9.518 1.00 0.00 C ATOM 0 H LEU A 873 3.065 -7.397 5.707 1.00 0.00 H new ATOM 0 HA LEU A 873 2.915 -9.745 7.342 1.00 0.00 H new ATOM 0 HB2 LEU A 873 1.807 -7.124 7.304 1.00 0.00 H new ATOM 0 HB3 LEU A 873 0.432 -8.187 7.082 1.00 0.00 H new ATOM 0 HG LEU A 873 0.784 -7.836 9.475 1.00 0.00 H new ATOM 0 HD11 LEU A 873 1.078 -10.177 10.238 1.00 0.00 H new ATOM 0 HD12 LEU A 873 0.044 -10.090 8.793 1.00 0.00 H new ATOM 0 HD13 LEU A 873 1.739 -10.610 8.643 1.00 0.00 H new ATOM 0 HD21 LEU A 873 2.901 -8.526 10.579 1.00 0.00 H new ATOM 0 HD22 LEU A 873 3.596 -8.922 8.989 1.00 0.00 H new ATOM 0 HD23 LEU A 873 3.183 -7.237 9.386 1.00 0.00 H new ATOM 865 N LEU A 874 1.410 -9.784 4.505 1.00 0.00 N ATOM 866 CA LEU A 874 0.537 -10.562 3.629 1.00 0.00 C ATOM 867 C LEU A 874 1.101 -11.962 3.321 1.00 0.00 C ATOM 868 O LEU A 874 0.423 -12.958 3.562 1.00 0.00 O ATOM 869 CB LEU A 874 0.199 -9.779 2.348 1.00 0.00 C ATOM 870 CG LEU A 874 -0.275 -8.369 2.738 1.00 0.00 C ATOM 871 CD1 LEU A 874 -0.464 -7.516 1.489 1.00 0.00 C ATOM 872 CD2 LEU A 874 -1.605 -8.461 3.494 1.00 0.00 C ATOM 0 H LEU A 874 1.959 -9.064 4.035 1.00 0.00 H new ATOM 0 HA LEU A 874 -0.394 -10.728 4.171 1.00 0.00 H new ATOM 0 HB2 LEU A 874 1.075 -9.717 1.702 1.00 0.00 H new ATOM 0 HB3 LEU A 874 -0.578 -10.296 1.784 1.00 0.00 H new ATOM 0 HG LEU A 874 0.479 -7.909 3.377 1.00 0.00 H new ATOM 0 HD11 LEU A 874 -0.800 -6.520 1.776 1.00 0.00 H new ATOM 0 HD12 LEU A 874 0.483 -7.440 0.954 1.00 0.00 H new ATOM 0 HD13 LEU A 874 -1.210 -7.978 0.842 1.00 0.00 H new ATOM 0 HD21 LEU A 874 -1.937 -7.460 3.769 1.00 0.00 H new ATOM 0 HD22 LEU A 874 -2.354 -8.930 2.856 1.00 0.00 H new ATOM 0 HD23 LEU A 874 -1.470 -9.059 4.396 1.00 0.00 H new ATOM 884 N PRO A 875 2.323 -12.072 2.829 1.00 0.00 N ATOM 885 CA PRO A 875 2.937 -13.404 2.540 1.00 0.00 C ATOM 886 C PRO A 875 2.933 -14.298 3.779 1.00 0.00 C ATOM 887 O PRO A 875 3.657 -14.035 4.746 1.00 0.00 O ATOM 888 CB PRO A 875 4.375 -13.071 2.123 1.00 0.00 C ATOM 889 CG PRO A 875 4.341 -11.644 1.687 1.00 0.00 C ATOM 890 CD PRO A 875 3.238 -10.968 2.502 1.00 0.00 C ATOM 0 HA PRO A 875 2.388 -13.951 1.773 1.00 0.00 H new ATOM 0 HB2 PRO A 875 5.067 -13.212 2.953 1.00 0.00 H new ATOM 0 HB3 PRO A 875 4.710 -13.721 1.315 1.00 0.00 H new ATOM 0 HG2 PRO A 875 5.303 -11.162 1.861 1.00 0.00 H new ATOM 0 HG3 PRO A 875 4.136 -11.569 0.619 1.00 0.00 H new ATOM 0 HD2 PRO A 875 3.635 -10.497 3.401 1.00 0.00 H new ATOM 0 HD3 PRO A 875 2.737 -10.188 1.929 1.00 0.00 H new ATOM 898 N LYS A 876 2.119 -15.346 3.753 1.00 0.00 N ATOM 899 CA LYS A 876 2.035 -16.270 4.876 1.00 0.00 C ATOM 900 C LYS A 876 3.179 -17.265 4.823 1.00 0.00 C ATOM 901 O LYS A 876 3.520 -17.677 3.742 1.00 0.00 O ATOM 902 CB LYS A 876 0.702 -17.024 4.854 1.00 0.00 C ATOM 903 CG LYS A 876 0.343 -17.483 6.278 1.00 0.00 C ATOM 904 CD LYS A 876 0.053 -18.992 6.286 1.00 0.00 C ATOM 905 CE LYS A 876 1.367 -19.786 6.198 1.00 0.00 C ATOM 906 NZ LYS A 876 2.372 -19.207 7.130 1.00 0.00 N ATOM 0 H LYS A 876 1.509 -15.577 2.969 1.00 0.00 H new ATOM 0 HA LYS A 876 2.101 -15.692 5.798 1.00 0.00 H new ATOM 0 HB2 LYS A 876 -0.084 -16.381 4.460 1.00 0.00 H new ATOM 0 HB3 LYS A 876 0.771 -17.886 4.190 1.00 0.00 H new ATOM 0 HG2 LYS A 876 1.164 -17.258 6.959 1.00 0.00 H new ATOM 0 HG3 LYS A 876 -0.528 -16.935 6.637 1.00 0.00 H new ATOM 0 HD2 LYS A 876 -0.483 -19.262 7.196 1.00 0.00 H new ATOM 0 HD3 LYS A 876 -0.593 -19.250 5.447 1.00 0.00 H new ATOM 0 HE2 LYS A 876 1.187 -20.832 6.447 1.00 0.00 H new ATOM 0 HE3 LYS A 876 1.749 -19.762 5.177 1.00 0.00 H new ATOM 0 HZ1 LYS A 876 3.201 -19.834 7.180 1.00 0.00 H new ATOM 0 HZ2 LYS A 876 2.666 -18.271 6.785 1.00 0.00 H new ATOM 0 HZ3 LYS A 876 1.953 -19.111 8.077 1.00 0.00 H new TER 909 LYS A 876