USER MOD reduce.3.24.130724 H: found=0, std=0, add=472, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 398 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 827 GLN : amide:sc= -1.17 K(o=-2.1,f=-1) USER MOD Set 1.2: A 831 HIS : no HE2:sc= -0.884 K(o=-2.1,f=-6.9!) USER MOD Set 2.1: A 828 TYR OH : rot -68:sc= 0.389 USER MOD Set 2.2: A 860 ASN : amide:sc= 0.909 K(o=1.3,f=-7.9!) USER MOD Set 3.1: A 818 GLN : amide:sc= 0 X(o=1.2,f=0.84) USER MOD Set 3.2: A 822 SER OG : rot 88:sc= 1.2 USER MOD Single : A 815 THR OG1 : rot -25:sc= 0.577 USER MOD Single : A 830 ASN : amide:sc= -0.0218 X(o=-0.022,f=0) USER MOD Single : A 833 MET CE :methyl -169:sc= -0.46 (180deg=-1.27) USER MOD Single : A 835 ASN : amide:sc= -3.49 K(o=-3.5,f=-2.4) USER MOD Single : A 839 ASN : amide:sc= 0.56 K(o=0.56,f=-1.8) USER MOD Single : A 841 GLN : amide:sc= -1.69! C(o=-1.7!,f=-9.4!) USER MOD Single : A 843 MET CE :methyl 140:sc= -0.922 (180deg=-3.53!) USER MOD Single : A 845 SER OG : rot 95:sc= 0.977 USER MOD Single : A 846 ASN : amide:sc= -1.47! C(o=-1.5!,f=-2.2!) USER MOD Single : A 848 MET CE :methyl 148:sc= -0.667 (180deg=-2.82!) USER MOD Single : A 851 GLN : amide:sc= -0.17 X(o=-0.17,f=-0.021) USER MOD Single : A 861 SER OG : rot 180:sc= 0.0551 USER MOD Single : A 863 HIS : no HD1:sc= -16.1! C(o=-16!,f=-20!) USER MOD Single : A 865 GLN : amide:sc= -0.224 K(o=-0.22,f=-2.7!) USER MOD Single : A 869 GLN : amide:sc= -2.08! C(o=-2.1!,f=-9.8!) USER MOD Single : A 872 GLN : amide:sc= 0.00794 K(o=0.0079,f=-0.82) USER MOD ----------------------------------------------------------------- ATOM 17 N THR A 815 -8.844 -6.987 0.865 1.00 0.00 N ATOM 18 CA THR A 815 -8.889 -5.903 -0.089 1.00 0.00 C ATOM 19 C THR A 815 -8.260 -4.650 0.506 1.00 0.00 C ATOM 20 O THR A 815 -8.073 -4.553 1.729 1.00 0.00 O ATOM 21 CB THR A 815 -10.339 -5.632 -0.480 1.00 0.00 C ATOM 22 OG1 THR A 815 -11.174 -5.805 0.668 1.00 0.00 O ATOM 23 CG2 THR A 815 -10.765 -6.618 -1.571 1.00 0.00 C ATOM 0 HA THR A 815 -8.323 -6.182 -0.978 1.00 0.00 H new ATOM 0 HB THR A 815 -10.434 -4.613 -0.855 1.00 0.00 H new ATOM 0 HG1 THR A 815 -10.739 -6.415 1.300 1.00 0.00 H new ATOM 0 HG21 THR A 815 -11.801 -6.425 -1.851 1.00 0.00 H new ATOM 0 HG22 THR A 815 -10.124 -6.494 -2.444 1.00 0.00 H new ATOM 0 HG23 THR A 815 -10.674 -7.637 -1.196 1.00 0.00 H new ATOM 30 N VAL A 816 -7.935 -3.696 -0.348 1.00 0.00 N ATOM 31 CA VAL A 816 -7.342 -2.458 0.112 1.00 0.00 C ATOM 32 C VAL A 816 -8.321 -1.701 1.008 1.00 0.00 C ATOM 33 O VAL A 816 -9.464 -2.126 1.193 1.00 0.00 O ATOM 34 CB VAL A 816 -6.914 -1.597 -1.085 1.00 0.00 C ATOM 35 CG1 VAL A 816 -5.658 -2.197 -1.713 1.00 0.00 C ATOM 36 CG2 VAL A 816 -8.031 -1.561 -2.134 1.00 0.00 C ATOM 0 H VAL A 816 -8.071 -3.756 -1.357 1.00 0.00 H new ATOM 0 HA VAL A 816 -6.454 -2.689 0.700 1.00 0.00 H new ATOM 0 HB VAL A 816 -6.712 -0.583 -0.740 1.00 0.00 H new ATOM 0 HG11 VAL A 816 -5.350 -1.589 -2.564 1.00 0.00 H new ATOM 0 HG12 VAL A 816 -4.857 -2.219 -0.974 1.00 0.00 H new ATOM 0 HG13 VAL A 816 -5.869 -3.212 -2.050 1.00 0.00 H new ATOM 0 HG21 VAL A 816 -7.717 -0.948 -2.979 1.00 0.00 H new ATOM 0 HG22 VAL A 816 -8.239 -2.574 -2.479 1.00 0.00 H new ATOM 0 HG23 VAL A 816 -8.932 -1.136 -1.692 1.00 0.00 H new ATOM 46 N GLY A 817 -7.862 -0.613 1.596 1.00 0.00 N ATOM 47 CA GLY A 817 -8.694 0.158 2.505 1.00 0.00 C ATOM 48 C GLY A 817 -8.731 -0.513 3.860 1.00 0.00 C ATOM 49 O GLY A 817 -8.035 -0.101 4.779 1.00 0.00 O ATOM 0 H GLY A 817 -6.921 -0.242 1.463 1.00 0.00 H new ATOM 0 HA2 GLY A 817 -8.302 1.171 2.601 1.00 0.00 H new ATOM 0 HA3 GLY A 817 -9.704 0.244 2.104 1.00 0.00 H new ATOM 53 N GLN A 818 -9.494 -1.595 3.961 1.00 0.00 N ATOM 54 CA GLN A 818 -9.566 -2.354 5.204 1.00 0.00 C ATOM 55 C GLN A 818 -8.163 -2.714 5.666 1.00 0.00 C ATOM 56 O GLN A 818 -7.778 -2.455 6.811 1.00 0.00 O ATOM 57 CB GLN A 818 -10.389 -3.633 5.000 1.00 0.00 C ATOM 58 CG GLN A 818 -10.616 -4.327 6.348 1.00 0.00 C ATOM 59 CD GLN A 818 -10.144 -5.773 6.279 1.00 0.00 C ATOM 60 OE1 GLN A 818 -8.947 -6.045 6.400 1.00 0.00 O ATOM 61 NE2 GLN A 818 -11.008 -6.721 6.091 1.00 0.00 N ATOM 0 H GLN A 818 -10.068 -1.965 3.203 1.00 0.00 H new ATOM 0 HA GLN A 818 -10.052 -1.741 5.963 1.00 0.00 H new ATOM 0 HB2 GLN A 818 -11.347 -3.390 4.540 1.00 0.00 H new ATOM 0 HB3 GLN A 818 -9.869 -4.306 4.318 1.00 0.00 H new ATOM 0 HG2 GLN A 818 -10.077 -3.798 7.134 1.00 0.00 H new ATOM 0 HG3 GLN A 818 -11.674 -4.294 6.609 1.00 0.00 H new ATOM 0 HE21 GLN A 818 -11.998 -6.496 5.991 1.00 0.00 H new ATOM 0 HE22 GLN A 818 -10.698 -7.692 6.043 1.00 0.00 H new ATOM 70 N TRP A 819 -7.394 -3.287 4.756 1.00 0.00 N ATOM 71 CA TRP A 819 -6.017 -3.654 5.040 1.00 0.00 C ATOM 72 C TRP A 819 -5.232 -2.413 5.458 1.00 0.00 C ATOM 73 O TRP A 819 -4.625 -2.375 6.533 1.00 0.00 O ATOM 74 CB TRP A 819 -5.394 -4.286 3.786 1.00 0.00 C ATOM 75 CG TRP A 819 -3.939 -4.555 3.997 1.00 0.00 C ATOM 76 CD1 TRP A 819 -3.431 -5.563 4.742 1.00 0.00 C ATOM 77 CD2 TRP A 819 -2.800 -3.833 3.456 1.00 0.00 C ATOM 78 NE1 TRP A 819 -2.049 -5.501 4.686 1.00 0.00 N ATOM 79 CE2 TRP A 819 -1.617 -4.449 3.905 1.00 0.00 C ATOM 80 CE3 TRP A 819 -2.684 -2.709 2.623 1.00 0.00 C ATOM 81 CZ2 TRP A 819 -0.367 -3.970 3.542 1.00 0.00 C ATOM 82 CZ3 TRP A 819 -1.420 -2.223 2.255 1.00 0.00 C ATOM 83 CH2 TRP A 819 -0.265 -2.855 2.717 1.00 0.00 C ATOM 0 H TRP A 819 -7.702 -3.509 3.809 1.00 0.00 H new ATOM 0 HA TRP A 819 -5.986 -4.377 5.855 1.00 0.00 H new ATOM 0 HB2 TRP A 819 -5.910 -5.216 3.547 1.00 0.00 H new ATOM 0 HB3 TRP A 819 -5.526 -3.620 2.933 1.00 0.00 H new ATOM 0 HD1 TRP A 819 -4.007 -6.294 5.289 1.00 0.00 H new ATOM 0 HE1 TRP A 819 -1.427 -6.153 5.164 1.00 0.00 H new ATOM 0 HE3 TRP A 819 -3.574 -2.215 2.263 1.00 0.00 H new ATOM 0 HZ2 TRP A 819 0.526 -4.462 3.899 1.00 0.00 H new ATOM 0 HZ3 TRP A 819 -1.341 -1.358 1.613 1.00 0.00 H new ATOM 0 HH2 TRP A 819 0.707 -2.479 2.434 1.00 0.00 H new ATOM 89 N LEU A 820 -5.291 -1.387 4.616 1.00 0.00 N ATOM 90 CA LEU A 820 -4.618 -0.123 4.891 1.00 0.00 C ATOM 91 C LEU A 820 -5.041 0.423 6.251 1.00 0.00 C ATOM 92 O LEU A 820 -4.206 0.735 7.100 1.00 0.00 O ATOM 93 CB LEU A 820 -4.947 0.895 3.792 1.00 0.00 C ATOM 94 CG LEU A 820 -4.482 0.343 2.436 1.00 0.00 C ATOM 95 CD1 LEU A 820 -5.285 0.977 1.298 1.00 0.00 C ATOM 96 CD2 LEU A 820 -2.997 0.654 2.246 1.00 0.00 C ATOM 0 H LEU A 820 -5.801 -1.407 3.733 1.00 0.00 H new ATOM 0 HA LEU A 820 -3.542 -0.298 4.906 1.00 0.00 H new ATOM 0 HB2 LEU A 820 -6.019 1.091 3.770 1.00 0.00 H new ATOM 0 HB3 LEU A 820 -4.454 1.845 4.000 1.00 0.00 H new ATOM 0 HG LEU A 820 -4.641 -0.735 2.420 1.00 0.00 H new ATOM 0 HD11 LEU A 820 -4.943 0.575 0.344 1.00 0.00 H new ATOM 0 HD12 LEU A 820 -6.343 0.750 1.429 1.00 0.00 H new ATOM 0 HD13 LEU A 820 -5.141 2.057 1.309 1.00 0.00 H new ATOM 0 HD21 LEU A 820 -2.664 0.264 1.284 1.00 0.00 H new ATOM 0 HD22 LEU A 820 -2.845 1.733 2.272 1.00 0.00 H new ATOM 0 HD23 LEU A 820 -2.422 0.187 3.046 1.00 0.00 H new ATOM 108 N GLU A 821 -6.338 0.502 6.465 1.00 0.00 N ATOM 109 CA GLU A 821 -6.862 0.973 7.733 1.00 0.00 C ATOM 110 C GLU A 821 -6.318 0.118 8.865 1.00 0.00 C ATOM 111 O GLU A 821 -5.817 0.634 9.869 1.00 0.00 O ATOM 112 CB GLU A 821 -8.395 0.916 7.727 1.00 0.00 C ATOM 113 CG GLU A 821 -8.956 2.197 7.105 1.00 0.00 C ATOM 114 CD GLU A 821 -10.323 2.493 7.680 1.00 0.00 C ATOM 115 OE1 GLU A 821 -10.386 2.953 8.802 1.00 0.00 O ATOM 116 OE2 GLU A 821 -11.290 2.255 6.994 1.00 0.00 O ATOM 0 H GLU A 821 -7.049 0.247 5.779 1.00 0.00 H new ATOM 0 HA GLU A 821 -6.549 2.006 7.882 1.00 0.00 H new ATOM 0 HB2 GLU A 821 -8.734 0.047 7.163 1.00 0.00 H new ATOM 0 HB3 GLU A 821 -8.768 0.801 8.745 1.00 0.00 H new ATOM 0 HG2 GLU A 821 -8.282 3.031 7.299 1.00 0.00 H new ATOM 0 HG3 GLU A 821 -9.023 2.087 6.023 1.00 0.00 H new ATOM 119 N SER A 822 -6.400 -1.189 8.690 1.00 0.00 N ATOM 120 CA SER A 822 -5.908 -2.119 9.689 1.00 0.00 C ATOM 121 C SER A 822 -4.462 -1.804 10.060 1.00 0.00 C ATOM 122 O SER A 822 -4.125 -1.705 11.246 1.00 0.00 O ATOM 123 CB SER A 822 -6.024 -3.551 9.173 1.00 0.00 C ATOM 124 OG SER A 822 -7.379 -3.798 8.780 1.00 0.00 O ATOM 0 H SER A 822 -6.804 -1.630 7.864 1.00 0.00 H new ATOM 0 HA SER A 822 -6.518 -2.015 10.586 1.00 0.00 H new ATOM 0 HB2 SER A 822 -5.353 -3.702 8.327 1.00 0.00 H new ATOM 0 HB3 SER A 822 -5.723 -4.256 9.948 1.00 0.00 H new ATOM 0 HG SER A 822 -7.503 -3.530 7.846 1.00 0.00 H new ATOM 130 N ILE A 823 -3.612 -1.626 9.056 1.00 0.00 N ATOM 131 CA ILE A 823 -2.211 -1.309 9.313 1.00 0.00 C ATOM 132 C ILE A 823 -2.055 0.141 9.785 1.00 0.00 C ATOM 133 O ILE A 823 -0.954 0.579 10.126 1.00 0.00 O ATOM 134 CB ILE A 823 -1.352 -1.581 8.067 1.00 0.00 C ATOM 135 CG1 ILE A 823 -1.785 -0.665 6.918 1.00 0.00 C ATOM 136 CG2 ILE A 823 -1.531 -3.044 7.637 1.00 0.00 C ATOM 137 CD1 ILE A 823 -0.834 -0.846 5.731 1.00 0.00 C ATOM 0 H ILE A 823 -3.862 -1.694 8.070 1.00 0.00 H new ATOM 0 HA ILE A 823 -1.858 -1.960 10.113 1.00 0.00 H new ATOM 0 HB ILE A 823 -0.307 -1.387 8.307 1.00 0.00 H new ATOM 0 HG12 ILE A 823 -2.806 -0.899 6.618 1.00 0.00 H new ATOM 0 HG13 ILE A 823 -1.780 0.374 7.246 1.00 0.00 H new ATOM 0 HG21 ILE A 823 -0.923 -3.241 6.754 1.00 0.00 H new ATOM 0 HG22 ILE A 823 -1.217 -3.702 8.447 1.00 0.00 H new ATOM 0 HG23 ILE A 823 -2.580 -3.229 7.405 1.00 0.00 H new ATOM 0 HD11 ILE A 823 -1.143 -0.194 4.914 1.00 0.00 H new ATOM 0 HD12 ILE A 823 0.181 -0.590 6.036 1.00 0.00 H new ATOM 0 HD13 ILE A 823 -0.862 -1.883 5.397 1.00 0.00 H new ATOM 148 N GLY A 824 -3.172 0.859 9.851 1.00 0.00 N ATOM 149 CA GLY A 824 -3.169 2.232 10.338 1.00 0.00 C ATOM 150 C GLY A 824 -2.982 3.237 9.215 1.00 0.00 C ATOM 151 O GLY A 824 -2.460 4.329 9.438 1.00 0.00 O ATOM 0 H GLY A 824 -4.090 0.512 9.573 1.00 0.00 H new ATOM 0 HA2 GLY A 824 -4.108 2.435 10.853 1.00 0.00 H new ATOM 0 HA3 GLY A 824 -2.371 2.355 11.070 1.00 0.00 H new ATOM 155 N LEU A 825 -3.416 2.884 8.015 1.00 0.00 N ATOM 156 CA LEU A 825 -3.291 3.783 6.872 1.00 0.00 C ATOM 157 C LEU A 825 -4.651 4.058 6.229 1.00 0.00 C ATOM 158 O LEU A 825 -4.924 3.612 5.115 1.00 0.00 O ATOM 159 CB LEU A 825 -2.331 3.190 5.834 1.00 0.00 C ATOM 160 CG LEU A 825 -0.928 3.046 6.445 1.00 0.00 C ATOM 161 CD1 LEU A 825 0.006 2.388 5.432 1.00 0.00 C ATOM 162 CD2 LEU A 825 -0.378 4.429 6.817 1.00 0.00 C ATOM 0 H LEU A 825 -3.856 1.988 7.805 1.00 0.00 H new ATOM 0 HA LEU A 825 -2.890 4.730 7.234 1.00 0.00 H new ATOM 0 HB2 LEU A 825 -2.695 2.217 5.502 1.00 0.00 H new ATOM 0 HB3 LEU A 825 -2.290 3.832 4.954 1.00 0.00 H new ATOM 0 HG LEU A 825 -0.991 2.428 7.341 1.00 0.00 H new ATOM 0 HD11 LEU A 825 1.001 2.286 5.866 1.00 0.00 H new ATOM 0 HD12 LEU A 825 -0.378 1.402 5.170 1.00 0.00 H new ATOM 0 HD13 LEU A 825 0.063 3.005 4.535 1.00 0.00 H new ATOM 0 HD21 LEU A 825 0.617 4.321 7.250 1.00 0.00 H new ATOM 0 HD22 LEU A 825 -0.319 5.050 5.923 1.00 0.00 H new ATOM 0 HD23 LEU A 825 -1.040 4.901 7.543 1.00 0.00 H new ATOM 174 N PRO A 826 -5.494 4.810 6.893 1.00 0.00 N ATOM 175 CA PRO A 826 -6.829 5.176 6.347 1.00 0.00 C ATOM 176 C PRO A 826 -6.696 6.206 5.232 1.00 0.00 C ATOM 177 O PRO A 826 -5.780 7.035 5.258 1.00 0.00 O ATOM 178 CB PRO A 826 -7.567 5.769 7.551 1.00 0.00 C ATOM 179 CG PRO A 826 -6.491 6.278 8.458 1.00 0.00 C ATOM 180 CD PRO A 826 -5.264 5.387 8.228 1.00 0.00 C ATOM 0 HA PRO A 826 -7.352 4.326 5.909 1.00 0.00 H new ATOM 0 HB2 PRO A 826 -8.237 6.572 7.246 1.00 0.00 H new ATOM 0 HB3 PRO A 826 -8.178 5.016 8.049 1.00 0.00 H new ATOM 0 HG2 PRO A 826 -6.260 7.320 8.237 1.00 0.00 H new ATOM 0 HG3 PRO A 826 -6.810 6.236 9.499 1.00 0.00 H new ATOM 0 HD2 PRO A 826 -4.339 5.963 8.261 1.00 0.00 H new ATOM 0 HD3 PRO A 826 -5.184 4.612 8.990 1.00 0.00 H new ATOM 188 N GLN A 827 -7.593 6.140 4.252 1.00 0.00 N ATOM 189 CA GLN A 827 -7.572 7.056 3.107 1.00 0.00 C ATOM 190 C GLN A 827 -6.592 6.567 2.042 1.00 0.00 C ATOM 191 O GLN A 827 -6.208 7.317 1.136 1.00 0.00 O ATOM 192 CB GLN A 827 -7.204 8.487 3.553 1.00 0.00 C ATOM 193 CG GLN A 827 -7.564 9.495 2.453 1.00 0.00 C ATOM 194 CD GLN A 827 -6.319 10.270 2.037 1.00 0.00 C ATOM 195 OE1 GLN A 827 -6.349 11.497 1.959 1.00 0.00 O ATOM 196 NE2 GLN A 827 -5.225 9.627 1.765 1.00 0.00 N ATOM 0 H GLN A 827 -8.350 5.457 4.225 1.00 0.00 H new ATOM 0 HA GLN A 827 -8.573 7.076 2.676 1.00 0.00 H new ATOM 0 HB2 GLN A 827 -7.734 8.737 4.472 1.00 0.00 H new ATOM 0 HB3 GLN A 827 -6.138 8.544 3.774 1.00 0.00 H new ATOM 0 HG2 GLN A 827 -7.984 8.974 1.593 1.00 0.00 H new ATOM 0 HG3 GLN A 827 -8.329 10.183 2.813 1.00 0.00 H new ATOM 0 HE21 GLN A 827 -5.202 8.609 1.830 1.00 0.00 H new ATOM 0 HE22 GLN A 827 -4.388 10.139 1.486 1.00 0.00 H new ATOM 205 N TYR A 828 -6.217 5.301 2.128 1.00 0.00 N ATOM 206 CA TYR A 828 -5.310 4.720 1.147 1.00 0.00 C ATOM 207 C TYR A 828 -6.084 3.823 0.187 1.00 0.00 C ATOM 208 O TYR A 828 -5.527 3.316 -0.789 1.00 0.00 O ATOM 209 CB TYR A 828 -4.229 3.887 1.846 1.00 0.00 C ATOM 210 CG TYR A 828 -3.176 4.775 2.474 1.00 0.00 C ATOM 211 CD1 TYR A 828 -3.529 5.704 3.458 1.00 0.00 C ATOM 212 CD2 TYR A 828 -1.840 4.646 2.082 1.00 0.00 C ATOM 213 CE1 TYR A 828 -2.545 6.506 4.043 1.00 0.00 C ATOM 214 CE2 TYR A 828 -0.860 5.445 2.671 1.00 0.00 C ATOM 215 CZ TYR A 828 -1.211 6.375 3.651 1.00 0.00 C ATOM 216 OH TYR A 828 -0.239 7.156 4.233 1.00 0.00 O ATOM 0 H TYR A 828 -6.522 4.659 2.860 1.00 0.00 H new ATOM 0 HA TYR A 828 -4.839 5.532 0.593 1.00 0.00 H new ATOM 0 HB2 TYR A 828 -4.687 3.262 2.613 1.00 0.00 H new ATOM 0 HB3 TYR A 828 -3.761 3.216 1.126 1.00 0.00 H new ATOM 0 HD1 TYR A 828 -4.560 5.802 3.765 1.00 0.00 H new ATOM 0 HD2 TYR A 828 -1.567 3.928 1.323 1.00 0.00 H new ATOM 0 HE1 TYR A 828 -2.817 7.228 4.799 1.00 0.00 H new ATOM 0 HE2 TYR A 828 0.172 5.344 2.368 1.00 0.00 H new ATOM 0 HH TYR A 828 -0.364 8.089 3.962 1.00 0.00 H new ATOM 222 N GLU A 829 -7.375 3.646 0.456 1.00 0.00 N ATOM 223 CA GLU A 829 -8.223 2.813 -0.398 1.00 0.00 C ATOM 224 C GLU A 829 -8.325 3.413 -1.780 1.00 0.00 C ATOM 225 O GLU A 829 -7.716 2.922 -2.723 1.00 0.00 O ATOM 226 CB GLU A 829 -9.632 2.662 0.201 1.00 0.00 C ATOM 227 CG GLU A 829 -9.947 3.849 1.115 1.00 0.00 C ATOM 228 CD GLU A 829 -9.463 3.553 2.512 1.00 0.00 C ATOM 229 OE1 GLU A 829 -10.158 2.856 3.215 1.00 0.00 O ATOM 230 OE2 GLU A 829 -8.401 4.015 2.856 1.00 0.00 O ATOM 0 H GLU A 829 -7.856 4.064 1.252 1.00 0.00 H new ATOM 0 HA GLU A 829 -7.764 1.827 -0.463 1.00 0.00 H new ATOM 0 HB2 GLU A 829 -10.371 2.603 -0.598 1.00 0.00 H new ATOM 0 HB3 GLU A 829 -9.698 1.732 0.765 1.00 0.00 H new ATOM 0 HG2 GLU A 829 -9.466 4.751 0.736 1.00 0.00 H new ATOM 0 HG3 GLU A 829 -11.020 4.040 1.124 1.00 0.00 H new ATOM 233 N ASN A 830 -9.088 4.493 -1.890 1.00 0.00 N ATOM 234 CA ASN A 830 -9.263 5.173 -3.167 1.00 0.00 C ATOM 235 C ASN A 830 -7.923 5.324 -3.861 1.00 0.00 C ATOM 236 O ASN A 830 -7.828 5.226 -5.081 1.00 0.00 O ATOM 237 CB ASN A 830 -9.896 6.556 -2.954 1.00 0.00 C ATOM 238 CG ASN A 830 -11.416 6.457 -3.046 1.00 0.00 C ATOM 239 OD1 ASN A 830 -12.112 6.637 -2.042 1.00 0.00 O ATOM 240 ND2 ASN A 830 -11.977 6.185 -4.185 1.00 0.00 N ATOM 0 H ASN A 830 -9.595 4.916 -1.112 1.00 0.00 H new ATOM 0 HA ASN A 830 -9.926 4.575 -3.792 1.00 0.00 H new ATOM 0 HB2 ASN A 830 -9.608 6.950 -1.979 1.00 0.00 H new ATOM 0 HB3 ASN A 830 -9.523 7.254 -3.703 1.00 0.00 H new ATOM 0 HD21 ASN A 830 -12.993 6.120 -4.251 1.00 0.00 H new ATOM 0 HD22 ASN A 830 -11.402 6.036 -5.014 1.00 0.00 H new ATOM 247 N HIS A 831 -6.882 5.522 -3.066 1.00 0.00 N ATOM 248 CA HIS A 831 -5.537 5.659 -3.595 1.00 0.00 C ATOM 249 C HIS A 831 -5.087 4.368 -4.273 1.00 0.00 C ATOM 250 O HIS A 831 -4.764 4.362 -5.464 1.00 0.00 O ATOM 251 CB HIS A 831 -4.564 6.041 -2.472 1.00 0.00 C ATOM 252 CG HIS A 831 -4.680 7.516 -2.204 1.00 0.00 C ATOM 253 ND1 HIS A 831 -5.283 8.026 -1.060 1.00 0.00 N ATOM 254 CD2 HIS A 831 -4.296 8.608 -2.941 1.00 0.00 C ATOM 255 CE1 HIS A 831 -5.244 9.368 -1.151 1.00 0.00 C ATOM 256 NE2 HIS A 831 -4.655 9.773 -2.275 1.00 0.00 N ATOM 0 H HIS A 831 -6.945 5.591 -2.050 1.00 0.00 H new ATOM 0 HA HIS A 831 -5.540 6.452 -4.343 1.00 0.00 H new ATOM 0 HB2 HIS A 831 -4.791 5.475 -1.568 1.00 0.00 H new ATOM 0 HB3 HIS A 831 -3.542 5.789 -2.757 1.00 0.00 H new ATOM 0 HD1 HIS A 831 -5.681 7.483 -0.294 1.00 0.00 H new ATOM 0 HD2 HIS A 831 -3.791 8.568 -3.895 1.00 0.00 H new ATOM 0 HE1 HIS A 831 -5.643 10.037 -0.402 1.00 0.00 H new ATOM 261 N LEU A 832 -5.093 3.269 -3.528 1.00 0.00 N ATOM 262 CA LEU A 832 -4.702 1.987 -4.092 1.00 0.00 C ATOM 263 C LEU A 832 -5.742 1.519 -5.105 1.00 0.00 C ATOM 264 O LEU A 832 -5.400 0.926 -6.132 1.00 0.00 O ATOM 265 CB LEU A 832 -4.531 0.937 -2.987 1.00 0.00 C ATOM 266 CG LEU A 832 -3.060 0.881 -2.540 1.00 0.00 C ATOM 267 CD1 LEU A 832 -2.738 2.085 -1.655 1.00 0.00 C ATOM 268 CD2 LEU A 832 -2.816 -0.402 -1.745 1.00 0.00 C ATOM 0 H LEU A 832 -5.361 3.241 -2.544 1.00 0.00 H new ATOM 0 HA LEU A 832 -3.745 2.112 -4.599 1.00 0.00 H new ATOM 0 HB2 LEU A 832 -5.169 1.183 -2.138 1.00 0.00 H new ATOM 0 HB3 LEU A 832 -4.847 -0.041 -3.351 1.00 0.00 H new ATOM 0 HG LEU A 832 -2.420 0.897 -3.422 1.00 0.00 H new ATOM 0 HD11 LEU A 832 -1.695 2.038 -1.343 1.00 0.00 H new ATOM 0 HD12 LEU A 832 -2.908 3.004 -2.215 1.00 0.00 H new ATOM 0 HD13 LEU A 832 -3.381 2.072 -0.775 1.00 0.00 H new ATOM 0 HD21 LEU A 832 -1.774 -0.441 -1.429 1.00 0.00 H new ATOM 0 HD22 LEU A 832 -3.462 -0.415 -0.867 1.00 0.00 H new ATOM 0 HD23 LEU A 832 -3.038 -1.266 -2.372 1.00 0.00 H new ATOM 280 N MET A 833 -7.009 1.807 -4.819 1.00 0.00 N ATOM 281 CA MET A 833 -8.097 1.434 -5.715 1.00 0.00 C ATOM 282 C MET A 833 -7.908 2.093 -7.070 1.00 0.00 C ATOM 283 O MET A 833 -7.804 1.411 -8.090 1.00 0.00 O ATOM 284 CB MET A 833 -9.451 1.841 -5.120 1.00 0.00 C ATOM 285 CG MET A 833 -9.798 0.916 -3.944 1.00 0.00 C ATOM 286 SD MET A 833 -11.593 0.879 -3.704 1.00 0.00 S ATOM 287 CE MET A 833 -11.838 2.656 -3.443 1.00 0.00 C ATOM 0 H MET A 833 -7.306 2.297 -3.975 1.00 0.00 H new ATOM 0 HA MET A 833 -8.083 0.351 -5.840 1.00 0.00 H new ATOM 0 HB2 MET A 833 -9.414 2.877 -4.782 1.00 0.00 H new ATOM 0 HB3 MET A 833 -10.227 1.782 -5.883 1.00 0.00 H new ATOM 0 HG2 MET A 833 -9.427 -0.090 -4.139 1.00 0.00 H new ATOM 0 HG3 MET A 833 -9.307 1.267 -3.036 1.00 0.00 H new ATOM 0 HE1 MET A 833 -12.851 2.835 -3.082 1.00 0.00 H new ATOM 0 HE2 MET A 833 -11.121 3.018 -2.706 1.00 0.00 H new ATOM 0 HE3 MET A 833 -11.689 3.186 -4.384 1.00 0.00 H new ATOM 297 N ALA A 834 -7.809 3.422 -7.079 1.00 0.00 N ATOM 298 CA ALA A 834 -7.574 4.146 -8.325 1.00 0.00 C ATOM 299 C ALA A 834 -6.319 3.613 -8.975 1.00 0.00 C ATOM 300 O ALA A 834 -6.293 3.325 -10.173 1.00 0.00 O ATOM 301 CB ALA A 834 -7.419 5.644 -8.061 1.00 0.00 C ATOM 0 H ALA A 834 -7.887 4.011 -6.250 1.00 0.00 H new ATOM 0 HA ALA A 834 -8.429 4.001 -8.985 1.00 0.00 H new ATOM 0 HB1 ALA A 834 -7.245 6.163 -9.003 1.00 0.00 H new ATOM 0 HB2 ALA A 834 -8.328 6.028 -7.598 1.00 0.00 H new ATOM 0 HB3 ALA A 834 -6.574 5.810 -7.393 1.00 0.00 H new ATOM 307 N ASN A 835 -5.292 3.435 -8.161 1.00 0.00 N ATOM 308 CA ASN A 835 -4.026 2.884 -8.622 1.00 0.00 C ATOM 309 C ASN A 835 -4.215 1.439 -9.084 1.00 0.00 C ATOM 310 O ASN A 835 -3.315 0.835 -9.661 1.00 0.00 O ATOM 311 CB ASN A 835 -2.994 2.948 -7.485 1.00 0.00 C ATOM 312 CG ASN A 835 -1.673 2.308 -7.903 1.00 0.00 C ATOM 313 OD1 ASN A 835 -1.264 2.412 -9.059 1.00 0.00 O ATOM 314 ND2 ASN A 835 -0.975 1.661 -7.021 1.00 0.00 N ATOM 0 H ASN A 835 -5.310 3.666 -7.168 1.00 0.00 H new ATOM 0 HA ASN A 835 -3.666 3.472 -9.466 1.00 0.00 H new ATOM 0 HB2 ASN A 835 -2.824 3.987 -7.202 1.00 0.00 H new ATOM 0 HB3 ASN A 835 -3.386 2.438 -6.605 1.00 0.00 H new ATOM 0 HD21 ASN A 835 -0.086 1.237 -7.285 1.00 0.00 H new ATOM 0 HD22 ASN A 835 -1.316 1.576 -6.063 1.00 0.00 H new ATOM 321 N GLY A 836 -5.391 0.888 -8.819 1.00 0.00 N ATOM 322 CA GLY A 836 -5.686 -0.485 -9.202 1.00 0.00 C ATOM 323 C GLY A 836 -4.739 -1.436 -8.501 1.00 0.00 C ATOM 324 O GLY A 836 -4.311 -2.443 -9.074 1.00 0.00 O ATOM 0 H GLY A 836 -6.154 1.369 -8.342 1.00 0.00 H new ATOM 0 HA2 GLY A 836 -6.716 -0.729 -8.944 1.00 0.00 H new ATOM 0 HA3 GLY A 836 -5.593 -0.597 -10.282 1.00 0.00 H new ATOM 328 N PHE A 837 -4.388 -1.098 -7.270 1.00 0.00 N ATOM 329 CA PHE A 837 -3.465 -1.907 -6.491 1.00 0.00 C ATOM 330 C PHE A 837 -4.201 -2.644 -5.380 1.00 0.00 C ATOM 331 O PHE A 837 -3.791 -2.620 -4.221 1.00 0.00 O ATOM 332 CB PHE A 837 -2.343 -1.024 -5.916 1.00 0.00 C ATOM 333 CG PHE A 837 -1.084 -1.219 -6.742 1.00 0.00 C ATOM 334 CD1 PHE A 837 -1.129 -1.071 -8.136 1.00 0.00 C ATOM 335 CD2 PHE A 837 0.119 -1.557 -6.118 1.00 0.00 C ATOM 336 CE1 PHE A 837 0.028 -1.259 -8.898 1.00 0.00 C ATOM 337 CE2 PHE A 837 1.276 -1.748 -6.883 1.00 0.00 C ATOM 338 CZ PHE A 837 1.231 -1.599 -8.272 1.00 0.00 C ATOM 0 H PHE A 837 -4.730 -0.266 -6.788 1.00 0.00 H new ATOM 0 HA PHE A 837 -3.015 -2.653 -7.146 1.00 0.00 H new ATOM 0 HB2 PHE A 837 -2.644 0.024 -5.931 1.00 0.00 H new ATOM 0 HB3 PHE A 837 -2.154 -1.286 -4.875 1.00 0.00 H new ATOM 0 HD1 PHE A 837 -2.058 -0.812 -8.621 1.00 0.00 H new ATOM 0 HD2 PHE A 837 0.157 -1.671 -5.045 1.00 0.00 H new ATOM 0 HE1 PHE A 837 -0.008 -1.141 -9.971 1.00 0.00 H new ATOM 0 HE2 PHE A 837 2.205 -2.011 -6.399 1.00 0.00 H new ATOM 0 HZ PHE A 837 2.124 -1.746 -8.861 1.00 0.00 H new ATOM 344 N ASP A 838 -5.282 -3.317 -5.751 1.00 0.00 N ATOM 345 CA ASP A 838 -6.066 -4.093 -4.794 1.00 0.00 C ATOM 346 C ASP A 838 -5.364 -5.410 -4.491 1.00 0.00 C ATOM 347 O ASP A 838 -4.321 -5.710 -5.076 1.00 0.00 O ATOM 348 CB ASP A 838 -7.476 -4.358 -5.336 1.00 0.00 C ATOM 349 CG ASP A 838 -8.472 -4.469 -4.188 1.00 0.00 C ATOM 350 OD1 ASP A 838 -8.201 -5.204 -3.257 1.00 0.00 O ATOM 351 OD2 ASP A 838 -9.496 -3.827 -4.260 1.00 0.00 O ATOM 0 H ASP A 838 -5.637 -3.343 -6.707 1.00 0.00 H new ATOM 0 HA ASP A 838 -6.155 -3.517 -3.873 1.00 0.00 H new ATOM 0 HB2 ASP A 838 -7.772 -3.552 -6.007 1.00 0.00 H new ATOM 0 HB3 ASP A 838 -7.481 -5.278 -5.921 1.00 0.00 H new ATOM 354 N ASN A 839 -5.925 -6.185 -3.576 1.00 0.00 N ATOM 355 CA ASN A 839 -5.329 -7.466 -3.189 1.00 0.00 C ATOM 356 C ASN A 839 -3.883 -7.251 -2.767 1.00 0.00 C ATOM 357 O ASN A 839 -2.942 -7.692 -3.442 1.00 0.00 O ATOM 358 CB ASN A 839 -5.404 -8.471 -4.350 1.00 0.00 C ATOM 359 CG ASN A 839 -5.728 -9.857 -3.817 1.00 0.00 C ATOM 360 OD1 ASN A 839 -6.622 -10.007 -2.982 1.00 0.00 O ATOM 361 ND2 ASN A 839 -5.063 -10.883 -4.244 1.00 0.00 N ATOM 0 H ASN A 839 -6.789 -5.955 -3.086 1.00 0.00 H new ATOM 0 HA ASN A 839 -5.889 -7.876 -2.349 1.00 0.00 H new ATOM 0 HB2 ASN A 839 -6.167 -8.159 -5.063 1.00 0.00 H new ATOM 0 HB3 ASN A 839 -4.455 -8.491 -4.886 1.00 0.00 H new ATOM 0 HD21 ASN A 839 -5.279 -11.815 -3.889 1.00 0.00 H new ATOM 0 HD22 ASN A 839 -4.323 -10.760 -4.935 1.00 0.00 H new ATOM 368 N VAL A 840 -3.720 -6.532 -1.675 1.00 0.00 N ATOM 369 CA VAL A 840 -2.407 -6.172 -1.164 1.00 0.00 C ATOM 370 C VAL A 840 -1.435 -7.354 -1.172 1.00 0.00 C ATOM 371 O VAL A 840 -0.221 -7.166 -1.314 1.00 0.00 O ATOM 372 CB VAL A 840 -2.550 -5.589 0.242 1.00 0.00 C ATOM 373 CG1 VAL A 840 -3.240 -4.225 0.145 1.00 0.00 C ATOM 374 CG2 VAL A 840 -3.408 -6.524 1.109 1.00 0.00 C ATOM 0 H VAL A 840 -4.495 -6.179 -1.113 1.00 0.00 H new ATOM 0 HA VAL A 840 -1.981 -5.419 -1.828 1.00 0.00 H new ATOM 0 HB VAL A 840 -1.564 -5.482 0.693 1.00 0.00 H new ATOM 0 HG11 VAL A 840 -3.347 -3.800 1.143 1.00 0.00 H new ATOM 0 HG12 VAL A 840 -2.639 -3.556 -0.472 1.00 0.00 H new ATOM 0 HG13 VAL A 840 -4.225 -4.347 -0.305 1.00 0.00 H new ATOM 0 HG21 VAL A 840 -3.507 -6.104 2.110 1.00 0.00 H new ATOM 0 HG22 VAL A 840 -4.396 -6.631 0.661 1.00 0.00 H new ATOM 0 HG23 VAL A 840 -2.931 -7.502 1.172 1.00 0.00 H new ATOM 384 N GLN A 841 -1.960 -8.567 -1.061 1.00 0.00 N ATOM 385 CA GLN A 841 -1.099 -9.748 -1.109 1.00 0.00 C ATOM 386 C GLN A 841 -0.227 -9.685 -2.354 1.00 0.00 C ATOM 387 O GLN A 841 0.980 -9.948 -2.304 1.00 0.00 O ATOM 388 CB GLN A 841 -1.917 -11.063 -1.101 1.00 0.00 C ATOM 389 CG GLN A 841 -3.374 -10.801 -1.497 1.00 0.00 C ATOM 390 CD GLN A 841 -4.124 -10.180 -0.332 1.00 0.00 C ATOM 391 OE1 GLN A 841 -4.571 -9.046 -0.430 1.00 0.00 O ATOM 392 NE2 GLN A 841 -4.275 -10.849 0.771 1.00 0.00 N ATOM 0 H GLN A 841 -2.954 -8.761 -0.940 1.00 0.00 H new ATOM 0 HA GLN A 841 -0.476 -9.748 -0.215 1.00 0.00 H new ATOM 0 HB2 GLN A 841 -1.471 -11.778 -1.792 1.00 0.00 H new ATOM 0 HB3 GLN A 841 -1.881 -11.513 -0.109 1.00 0.00 H new ATOM 0 HG2 GLN A 841 -3.411 -10.136 -2.360 1.00 0.00 H new ATOM 0 HG3 GLN A 841 -3.853 -11.734 -1.793 1.00 0.00 H new ATOM 0 HE21 GLN A 841 -3.901 -11.795 0.849 1.00 0.00 H new ATOM 0 HE22 GLN A 841 -4.768 -10.429 1.559 1.00 0.00 H new ATOM 401 N PHE A 842 -0.832 -9.269 -3.460 1.00 0.00 N ATOM 402 CA PHE A 842 -0.102 -9.109 -4.701 1.00 0.00 C ATOM 403 C PHE A 842 0.969 -8.056 -4.524 1.00 0.00 C ATOM 404 O PHE A 842 2.126 -8.282 -4.843 1.00 0.00 O ATOM 405 CB PHE A 842 -1.050 -8.698 -5.834 1.00 0.00 C ATOM 406 CG PHE A 842 -2.042 -9.812 -6.145 1.00 0.00 C ATOM 407 CD1 PHE A 842 -1.915 -11.081 -5.549 1.00 0.00 C ATOM 408 CD2 PHE A 842 -3.093 -9.568 -7.038 1.00 0.00 C ATOM 409 CE1 PHE A 842 -2.836 -12.088 -5.851 1.00 0.00 C ATOM 410 CE2 PHE A 842 -4.010 -10.578 -7.336 1.00 0.00 C ATOM 411 CZ PHE A 842 -3.883 -11.837 -6.743 1.00 0.00 C ATOM 0 H PHE A 842 -1.824 -9.038 -3.518 1.00 0.00 H new ATOM 0 HA PHE A 842 0.360 -10.061 -4.963 1.00 0.00 H new ATOM 0 HB2 PHE A 842 -1.589 -7.794 -5.552 1.00 0.00 H new ATOM 0 HB3 PHE A 842 -0.473 -8.460 -6.728 1.00 0.00 H new ATOM 0 HD1 PHE A 842 -1.107 -11.276 -4.859 1.00 0.00 H new ATOM 0 HD2 PHE A 842 -3.194 -8.596 -7.497 1.00 0.00 H new ATOM 0 HE1 PHE A 842 -2.739 -13.062 -5.394 1.00 0.00 H new ATOM 0 HE2 PHE A 842 -4.819 -10.386 -8.026 1.00 0.00 H new ATOM 0 HZ PHE A 842 -4.594 -12.617 -6.974 1.00 0.00 H new ATOM 417 N MET A 843 0.581 -6.910 -3.979 1.00 0.00 N ATOM 418 CA MET A 843 1.529 -5.830 -3.740 1.00 0.00 C ATOM 419 C MET A 843 2.761 -6.361 -3.026 1.00 0.00 C ATOM 420 O MET A 843 3.881 -6.240 -3.523 1.00 0.00 O ATOM 421 CB MET A 843 0.882 -4.732 -2.886 1.00 0.00 C ATOM 422 CG MET A 843 -0.174 -3.991 -3.707 1.00 0.00 C ATOM 423 SD MET A 843 -0.790 -2.575 -2.757 1.00 0.00 S ATOM 424 CE MET A 843 0.772 -1.660 -2.639 1.00 0.00 C ATOM 0 H MET A 843 -0.377 -6.705 -3.696 1.00 0.00 H new ATOM 0 HA MET A 843 1.821 -5.411 -4.703 1.00 0.00 H new ATOM 0 HB2 MET A 843 0.424 -5.171 -1.999 1.00 0.00 H new ATOM 0 HB3 MET A 843 1.643 -4.033 -2.539 1.00 0.00 H new ATOM 0 HG2 MET A 843 0.255 -3.652 -4.650 1.00 0.00 H new ATOM 0 HG3 MET A 843 -0.996 -4.663 -3.954 1.00 0.00 H new ATOM 0 HE1 MET A 843 0.580 -0.595 -2.769 1.00 0.00 H new ATOM 0 HE2 MET A 843 1.221 -1.832 -1.661 1.00 0.00 H new ATOM 0 HE3 MET A 843 1.454 -2.003 -3.417 1.00 0.00 H new ATOM 434 N GLY A 844 2.539 -6.982 -1.878 1.00 0.00 N ATOM 435 CA GLY A 844 3.631 -7.550 -1.096 1.00 0.00 C ATOM 436 C GLY A 844 4.432 -8.540 -1.915 1.00 0.00 C ATOM 437 O GLY A 844 5.645 -8.666 -1.742 1.00 0.00 O ATOM 0 H GLY A 844 1.614 -7.106 -1.466 1.00 0.00 H new ATOM 0 HA2 GLY A 844 4.284 -6.751 -0.745 1.00 0.00 H new ATOM 0 HA3 GLY A 844 3.230 -8.045 -0.212 1.00 0.00 H new ATOM 441 N SER A 845 3.755 -9.246 -2.798 1.00 0.00 N ATOM 442 CA SER A 845 4.407 -10.240 -3.633 1.00 0.00 C ATOM 443 C SER A 845 4.922 -9.624 -4.931 1.00 0.00 C ATOM 444 O SER A 845 5.636 -10.281 -5.698 1.00 0.00 O ATOM 445 CB SER A 845 3.428 -11.364 -3.956 1.00 0.00 C ATOM 446 OG SER A 845 2.620 -11.631 -2.807 1.00 0.00 O ATOM 0 H SER A 845 2.752 -9.151 -2.958 1.00 0.00 H new ATOM 0 HA SER A 845 5.259 -10.637 -3.082 1.00 0.00 H new ATOM 0 HB2 SER A 845 2.799 -11.082 -4.800 1.00 0.00 H new ATOM 0 HB3 SER A 845 3.971 -12.262 -4.249 1.00 0.00 H new ATOM 0 HG SER A 845 1.780 -11.131 -2.874 1.00 0.00 H new ATOM 452 N ASN A 846 4.535 -8.385 -5.195 1.00 0.00 N ATOM 453 CA ASN A 846 4.923 -7.723 -6.437 1.00 0.00 C ATOM 454 C ASN A 846 6.000 -6.678 -6.208 1.00 0.00 C ATOM 455 O ASN A 846 7.046 -6.702 -6.864 1.00 0.00 O ATOM 456 CB ASN A 846 3.694 -7.070 -7.095 1.00 0.00 C ATOM 457 CG ASN A 846 4.119 -6.023 -8.132 1.00 0.00 C ATOM 458 OD1 ASN A 846 5.218 -6.098 -8.689 1.00 0.00 O ATOM 459 ND2 ASN A 846 3.311 -5.049 -8.427 1.00 0.00 N ATOM 0 H ASN A 846 3.957 -7.819 -4.573 1.00 0.00 H new ATOM 0 HA ASN A 846 5.333 -8.485 -7.100 1.00 0.00 H new ATOM 0 HB2 ASN A 846 3.084 -7.835 -7.574 1.00 0.00 H new ATOM 0 HB3 ASN A 846 3.074 -6.600 -6.331 1.00 0.00 H new ATOM 0 HD21 ASN A 846 3.586 -4.350 -9.117 1.00 0.00 H new ATOM 0 HD22 ASN A 846 2.402 -4.984 -7.969 1.00 0.00 H new ATOM 466 N VAL A 847 5.746 -5.745 -5.310 1.00 0.00 N ATOM 467 CA VAL A 847 6.700 -4.675 -5.066 1.00 0.00 C ATOM 468 C VAL A 847 6.581 -4.139 -3.650 1.00 0.00 C ATOM 469 O VAL A 847 5.480 -3.910 -3.152 1.00 0.00 O ATOM 470 CB VAL A 847 6.473 -3.539 -6.081 1.00 0.00 C ATOM 471 CG1 VAL A 847 4.996 -3.124 -6.069 1.00 0.00 C ATOM 472 CG2 VAL A 847 7.345 -2.326 -5.719 1.00 0.00 C ATOM 0 H VAL A 847 4.899 -5.704 -4.743 1.00 0.00 H new ATOM 0 HA VAL A 847 7.705 -5.079 -5.186 1.00 0.00 H new ATOM 0 HB VAL A 847 6.746 -3.894 -7.075 1.00 0.00 H new ATOM 0 HG11 VAL A 847 4.838 -2.320 -6.788 1.00 0.00 H new ATOM 0 HG12 VAL A 847 4.376 -3.979 -6.338 1.00 0.00 H new ATOM 0 HG13 VAL A 847 4.723 -2.778 -5.072 1.00 0.00 H new ATOM 0 HG21 VAL A 847 7.177 -1.528 -6.443 1.00 0.00 H new ATOM 0 HG22 VAL A 847 7.081 -1.973 -4.722 1.00 0.00 H new ATOM 0 HG23 VAL A 847 8.396 -2.615 -5.735 1.00 0.00 H new ATOM 482 N MET A 848 7.719 -3.886 -3.031 1.00 0.00 N ATOM 483 CA MET A 848 7.746 -3.308 -1.706 1.00 0.00 C ATOM 484 C MET A 848 8.865 -2.282 -1.613 1.00 0.00 C ATOM 485 O MET A 848 10.030 -2.643 -1.438 1.00 0.00 O ATOM 486 CB MET A 848 7.951 -4.407 -0.652 1.00 0.00 C ATOM 487 CG MET A 848 8.983 -5.428 -1.147 1.00 0.00 C ATOM 488 SD MET A 848 9.406 -6.545 0.211 1.00 0.00 S ATOM 489 CE MET A 848 7.822 -7.418 0.296 1.00 0.00 C ATOM 0 H MET A 848 8.639 -4.074 -3.429 1.00 0.00 H new ATOM 0 HA MET A 848 6.793 -2.814 -1.516 1.00 0.00 H new ATOM 0 HB2 MET A 848 8.287 -3.964 0.285 1.00 0.00 H new ATOM 0 HB3 MET A 848 7.004 -4.906 -0.447 1.00 0.00 H new ATOM 0 HG2 MET A 848 8.580 -5.993 -1.987 1.00 0.00 H new ATOM 0 HG3 MET A 848 9.876 -4.917 -1.506 1.00 0.00 H new ATOM 0 HE1 MET A 848 7.991 -8.448 0.609 1.00 0.00 H new ATOM 0 HE2 MET A 848 7.171 -6.922 1.016 1.00 0.00 H new ATOM 0 HE3 MET A 848 7.349 -7.410 -0.686 1.00 0.00 H new ATOM 499 N GLU A 849 8.511 -1.004 -1.711 1.00 0.00 N ATOM 500 CA GLU A 849 9.498 0.066 -1.629 1.00 0.00 C ATOM 501 C GLU A 849 8.837 1.439 -1.745 1.00 0.00 C ATOM 502 O GLU A 849 7.632 1.585 -1.517 1.00 0.00 O ATOM 503 CB GLU A 849 10.576 -0.099 -2.717 1.00 0.00 C ATOM 504 CG GLU A 849 9.959 0.085 -4.112 1.00 0.00 C ATOM 505 CD GLU A 849 10.811 1.043 -4.921 1.00 0.00 C ATOM 506 OE1 GLU A 849 10.938 2.177 -4.513 1.00 0.00 O ATOM 507 OE2 GLU A 849 11.340 0.624 -5.926 1.00 0.00 O ATOM 0 H GLU A 849 7.552 -0.686 -1.847 1.00 0.00 H new ATOM 0 HA GLU A 849 9.976 -0.001 -0.652 1.00 0.00 H new ATOM 0 HB2 GLU A 849 11.371 0.631 -2.564 1.00 0.00 H new ATOM 0 HB3 GLU A 849 11.031 -1.086 -2.641 1.00 0.00 H new ATOM 0 HG2 GLU A 849 9.892 -0.877 -4.621 1.00 0.00 H new ATOM 0 HG3 GLU A 849 8.943 0.471 -4.024 1.00 0.00 H new ATOM 510 N ASP A 850 9.643 2.442 -2.059 1.00 0.00 N ATOM 511 CA ASP A 850 9.171 3.814 -2.176 1.00 0.00 C ATOM 512 C ASP A 850 8.340 4.030 -3.432 1.00 0.00 C ATOM 513 O ASP A 850 7.256 4.613 -3.371 1.00 0.00 O ATOM 514 CB ASP A 850 10.361 4.780 -2.175 1.00 0.00 C ATOM 515 CG ASP A 850 11.321 4.423 -1.057 1.00 0.00 C ATOM 516 OD1 ASP A 850 12.093 3.511 -1.238 1.00 0.00 O ATOM 517 OD2 ASP A 850 11.260 5.058 -0.022 1.00 0.00 O ATOM 0 H ASP A 850 10.640 2.329 -2.240 1.00 0.00 H new ATOM 0 HA ASP A 850 8.531 4.011 -1.316 1.00 0.00 H new ATOM 0 HB2 ASP A 850 10.876 4.736 -3.135 1.00 0.00 H new ATOM 0 HB3 ASP A 850 10.008 5.804 -2.049 1.00 0.00 H new ATOM 520 N GLN A 851 8.877 3.616 -4.575 1.00 0.00 N ATOM 521 CA GLN A 851 8.215 3.839 -5.864 1.00 0.00 C ATOM 522 C GLN A 851 6.747 3.457 -5.814 1.00 0.00 C ATOM 523 O GLN A 851 5.908 4.121 -6.422 1.00 0.00 O ATOM 524 CB GLN A 851 8.914 3.047 -6.976 1.00 0.00 C ATOM 525 CG GLN A 851 10.351 3.554 -7.152 1.00 0.00 C ATOM 526 CD GLN A 851 10.400 4.658 -8.204 1.00 0.00 C ATOM 527 OE1 GLN A 851 10.902 5.751 -7.933 1.00 0.00 O ATOM 528 NE2 GLN A 851 9.917 4.441 -9.390 1.00 0.00 N ATOM 0 H GLN A 851 9.768 3.124 -4.639 1.00 0.00 H new ATOM 0 HA GLN A 851 8.284 4.905 -6.081 1.00 0.00 H new ATOM 0 HB2 GLN A 851 8.921 1.985 -6.729 1.00 0.00 H new ATOM 0 HB3 GLN A 851 8.364 3.153 -7.911 1.00 0.00 H new ATOM 0 HG2 GLN A 851 10.729 3.931 -6.202 1.00 0.00 H new ATOM 0 HG3 GLN A 851 11.000 2.730 -7.449 1.00 0.00 H new ATOM 0 HE21 GLN A 851 9.502 3.537 -9.614 1.00 0.00 H new ATOM 0 HE22 GLN A 851 9.953 5.175 -10.097 1.00 0.00 H new ATOM 537 N ASP A 852 6.436 2.388 -5.103 1.00 0.00 N ATOM 538 CA ASP A 852 5.055 1.935 -5.003 1.00 0.00 C ATOM 539 C ASP A 852 4.173 3.035 -4.434 1.00 0.00 C ATOM 540 O ASP A 852 3.252 3.528 -5.102 1.00 0.00 O ATOM 541 CB ASP A 852 4.962 0.697 -4.115 1.00 0.00 C ATOM 542 CG ASP A 852 3.517 0.256 -4.017 1.00 0.00 C ATOM 543 OD1 ASP A 852 2.813 0.787 -3.183 1.00 0.00 O ATOM 544 OD2 ASP A 852 3.126 -0.587 -4.797 1.00 0.00 O ATOM 0 H ASP A 852 7.111 1.821 -4.590 1.00 0.00 H new ATOM 0 HA ASP A 852 4.708 1.683 -6.005 1.00 0.00 H new ATOM 0 HB2 ASP A 852 5.572 -0.107 -4.528 1.00 0.00 H new ATOM 0 HB3 ASP A 852 5.355 0.918 -3.122 1.00 0.00 H new ATOM 547 N LEU A 853 4.469 3.435 -3.213 1.00 0.00 N ATOM 548 CA LEU A 853 3.718 4.492 -2.564 1.00 0.00 C ATOM 549 C LEU A 853 3.900 5.790 -3.321 1.00 0.00 C ATOM 550 O LEU A 853 2.953 6.568 -3.489 1.00 0.00 O ATOM 551 CB LEU A 853 4.174 4.654 -1.122 1.00 0.00 C ATOM 552 CG LEU A 853 3.824 3.386 -0.337 1.00 0.00 C ATOM 553 CD1 LEU A 853 4.718 3.279 0.890 1.00 0.00 C ATOM 554 CD2 LEU A 853 2.355 3.435 0.098 1.00 0.00 C ATOM 0 H LEU A 853 5.224 3.044 -2.650 1.00 0.00 H new ATOM 0 HA LEU A 853 2.661 4.227 -2.564 1.00 0.00 H new ATOM 0 HB2 LEU A 853 5.249 4.833 -1.086 1.00 0.00 H new ATOM 0 HB3 LEU A 853 3.691 5.521 -0.670 1.00 0.00 H new ATOM 0 HG LEU A 853 3.981 2.515 -0.974 1.00 0.00 H new ATOM 0 HD11 LEU A 853 4.466 2.376 1.446 1.00 0.00 H new ATOM 0 HD12 LEU A 853 5.761 3.234 0.577 1.00 0.00 H new ATOM 0 HD13 LEU A 853 4.568 4.151 1.527 1.00 0.00 H new ATOM 0 HD21 LEU A 853 2.110 2.531 0.656 1.00 0.00 H new ATOM 0 HD22 LEU A 853 2.192 4.307 0.731 1.00 0.00 H new ATOM 0 HD23 LEU A 853 1.717 3.501 -0.783 1.00 0.00 H new ATOM 566 N LEU A 854 5.114 6.005 -3.804 1.00 0.00 N ATOM 567 CA LEU A 854 5.417 7.193 -4.587 1.00 0.00 C ATOM 568 C LEU A 854 4.452 7.287 -5.753 1.00 0.00 C ATOM 569 O LEU A 854 3.850 8.335 -5.994 1.00 0.00 O ATOM 570 CB LEU A 854 6.859 7.139 -5.110 1.00 0.00 C ATOM 571 CG LEU A 854 7.402 8.561 -5.280 1.00 0.00 C ATOM 572 CD1 LEU A 854 7.823 9.118 -3.920 1.00 0.00 C ATOM 573 CD2 LEU A 854 8.616 8.538 -6.213 1.00 0.00 C ATOM 0 H LEU A 854 5.904 5.374 -3.668 1.00 0.00 H new ATOM 0 HA LEU A 854 5.311 8.072 -3.951 1.00 0.00 H new ATOM 0 HB2 LEU A 854 7.487 6.581 -4.416 1.00 0.00 H new ATOM 0 HB3 LEU A 854 6.890 6.611 -6.063 1.00 0.00 H new ATOM 0 HG LEU A 854 6.623 9.193 -5.707 1.00 0.00 H new ATOM 0 HD11 LEU A 854 8.209 10.130 -4.045 1.00 0.00 H new ATOM 0 HD12 LEU A 854 6.962 9.138 -3.252 1.00 0.00 H new ATOM 0 HD13 LEU A 854 8.599 8.484 -3.492 1.00 0.00 H new ATOM 0 HD21 LEU A 854 9.002 9.550 -6.333 1.00 0.00 H new ATOM 0 HD22 LEU A 854 9.392 7.903 -5.785 1.00 0.00 H new ATOM 0 HD23 LEU A 854 8.320 8.145 -7.185 1.00 0.00 H new ATOM 585 N GLU A 855 4.273 6.171 -6.448 1.00 0.00 N ATOM 586 CA GLU A 855 3.345 6.116 -7.560 1.00 0.00 C ATOM 587 C GLU A 855 1.978 6.612 -7.120 1.00 0.00 C ATOM 588 O GLU A 855 1.411 7.525 -7.726 1.00 0.00 O ATOM 589 CB GLU A 855 3.235 4.684 -8.084 1.00 0.00 C ATOM 590 CG GLU A 855 4.395 4.395 -9.038 1.00 0.00 C ATOM 591 CD GLU A 855 4.067 4.916 -10.418 1.00 0.00 C ATOM 592 OE1 GLU A 855 3.388 4.222 -11.138 1.00 0.00 O ATOM 593 OE2 GLU A 855 4.506 5.995 -10.743 1.00 0.00 O ATOM 0 H GLU A 855 4.760 5.295 -6.258 1.00 0.00 H new ATOM 0 HA GLU A 855 3.716 6.757 -8.360 1.00 0.00 H new ATOM 0 HB2 GLU A 855 3.251 3.980 -7.252 1.00 0.00 H new ATOM 0 HB3 GLU A 855 2.284 4.547 -8.599 1.00 0.00 H new ATOM 0 HG2 GLU A 855 5.307 4.865 -8.669 1.00 0.00 H new ATOM 0 HG3 GLU A 855 4.584 3.322 -9.080 1.00 0.00 H new ATOM 596 N ILE A 856 1.463 6.032 -6.042 1.00 0.00 N ATOM 597 CA ILE A 856 0.168 6.453 -5.516 1.00 0.00 C ATOM 598 C ILE A 856 0.234 7.910 -5.054 1.00 0.00 C ATOM 599 O ILE A 856 -0.795 8.563 -4.871 1.00 0.00 O ATOM 600 CB ILE A 856 -0.290 5.543 -4.357 1.00 0.00 C ATOM 601 CG1 ILE A 856 0.490 4.220 -4.383 1.00 0.00 C ATOM 602 CG2 ILE A 856 -1.778 5.246 -4.505 1.00 0.00 C ATOM 603 CD1 ILE A 856 -0.151 3.221 -3.417 1.00 0.00 C ATOM 0 H ILE A 856 1.914 5.280 -5.521 1.00 0.00 H new ATOM 0 HA ILE A 856 -0.565 6.367 -6.318 1.00 0.00 H new ATOM 0 HB ILE A 856 -0.103 6.053 -3.412 1.00 0.00 H new ATOM 0 HG12 ILE A 856 0.496 3.811 -5.393 1.00 0.00 H new ATOM 0 HG13 ILE A 856 1.529 4.394 -4.104 1.00 0.00 H new ATOM 0 HG21 ILE A 856 -2.104 4.603 -3.687 1.00 0.00 H new ATOM 0 HG22 ILE A 856 -2.340 6.180 -4.479 1.00 0.00 H new ATOM 0 HG23 ILE A 856 -1.956 4.742 -5.455 1.00 0.00 H new ATOM 0 HD11 ILE A 856 0.406 2.284 -3.439 1.00 0.00 H new ATOM 0 HD12 ILE A 856 -0.134 3.629 -2.407 1.00 0.00 H new ATOM 0 HD13 ILE A 856 -1.183 3.037 -3.716 1.00 0.00 H new ATOM 614 N GLY A 857 1.448 8.419 -4.899 1.00 0.00 N ATOM 615 CA GLY A 857 1.654 9.806 -4.501 1.00 0.00 C ATOM 616 C GLY A 857 1.503 9.991 -3.003 1.00 0.00 C ATOM 617 O GLY A 857 1.093 11.062 -2.540 1.00 0.00 O ATOM 0 H GLY A 857 2.309 7.891 -5.043 1.00 0.00 H new ATOM 0 HA2 GLY A 857 2.649 10.128 -4.809 1.00 0.00 H new ATOM 0 HA3 GLY A 857 0.938 10.443 -5.020 1.00 0.00 H new ATOM 621 N ILE A 858 1.853 8.968 -2.242 1.00 0.00 N ATOM 622 CA ILE A 858 1.769 9.054 -0.792 1.00 0.00 C ATOM 623 C ILE A 858 2.921 9.899 -0.247 1.00 0.00 C ATOM 624 O ILE A 858 4.067 9.447 -0.202 1.00 0.00 O ATOM 625 CB ILE A 858 1.796 7.651 -0.166 1.00 0.00 C ATOM 626 CG1 ILE A 858 0.824 6.727 -0.914 1.00 0.00 C ATOM 627 CG2 ILE A 858 1.380 7.736 1.304 1.00 0.00 C ATOM 628 CD1 ILE A 858 -0.594 7.310 -0.861 1.00 0.00 C ATOM 0 H ILE A 858 2.195 8.076 -2.599 1.00 0.00 H new ATOM 0 HA ILE A 858 0.826 9.532 -0.527 1.00 0.00 H new ATOM 0 HB ILE A 858 2.807 7.249 -0.239 1.00 0.00 H new ATOM 0 HG12 ILE A 858 1.141 6.613 -1.951 1.00 0.00 H new ATOM 0 HG13 ILE A 858 0.835 5.733 -0.466 1.00 0.00 H new ATOM 0 HG21 ILE A 858 1.400 6.740 1.746 1.00 0.00 H new ATOM 0 HG22 ILE A 858 2.072 8.385 1.841 1.00 0.00 H new ATOM 0 HG23 ILE A 858 0.372 8.144 1.374 1.00 0.00 H new ATOM 0 HD11 ILE A 858 -1.279 6.650 -1.393 1.00 0.00 H new ATOM 0 HD12 ILE A 858 -0.911 7.401 0.178 1.00 0.00 H new ATOM 0 HD13 ILE A 858 -0.601 8.294 -1.330 1.00 0.00 H new ATOM 639 N LEU A 859 2.611 11.126 0.153 1.00 0.00 N ATOM 640 CA LEU A 859 3.621 12.042 0.681 1.00 0.00 C ATOM 641 C LEU A 859 3.943 11.721 2.134 1.00 0.00 C ATOM 642 O LEU A 859 4.894 12.260 2.700 1.00 0.00 O ATOM 643 CB LEU A 859 3.131 13.494 0.573 1.00 0.00 C ATOM 644 CG LEU A 859 2.782 13.820 -0.888 1.00 0.00 C ATOM 645 CD1 LEU A 859 1.989 15.128 -0.950 1.00 0.00 C ATOM 646 CD2 LEU A 859 4.069 13.971 -1.706 1.00 0.00 C ATOM 0 H LEU A 859 1.668 11.513 0.123 1.00 0.00 H new ATOM 0 HA LEU A 859 4.527 11.920 0.087 1.00 0.00 H new ATOM 0 HB2 LEU A 859 2.256 13.640 1.206 1.00 0.00 H new ATOM 0 HB3 LEU A 859 3.902 14.175 0.933 1.00 0.00 H new ATOM 0 HG LEU A 859 2.181 13.009 -1.300 1.00 0.00 H new ATOM 0 HD11 LEU A 859 1.743 15.356 -1.987 1.00 0.00 H new ATOM 0 HD12 LEU A 859 1.070 15.024 -0.374 1.00 0.00 H new ATOM 0 HD13 LEU A 859 2.589 15.937 -0.533 1.00 0.00 H new ATOM 0 HD21 LEU A 859 3.817 14.202 -2.741 1.00 0.00 H new ATOM 0 HD22 LEU A 859 4.672 14.778 -1.290 1.00 0.00 H new ATOM 0 HD23 LEU A 859 4.635 13.040 -1.669 1.00 0.00 H new ATOM 658 N ASN A 860 3.133 10.864 2.739 1.00 0.00 N ATOM 659 CA ASN A 860 3.318 10.489 4.143 1.00 0.00 C ATOM 660 C ASN A 860 4.750 10.029 4.410 1.00 0.00 C ATOM 661 O ASN A 860 5.490 9.687 3.484 1.00 0.00 O ATOM 662 CB ASN A 860 2.337 9.379 4.529 1.00 0.00 C ATOM 663 CG ASN A 860 0.911 9.917 4.521 1.00 0.00 C ATOM 664 OD1 ASN A 860 0.080 9.464 3.729 1.00 0.00 O ATOM 665 ND2 ASN A 860 0.573 10.857 5.348 1.00 0.00 N ATOM 0 H ASN A 860 2.340 10.412 2.284 1.00 0.00 H new ATOM 0 HA ASN A 860 3.123 11.372 4.752 1.00 0.00 H new ATOM 0 HB2 ASN A 860 2.424 8.546 3.831 1.00 0.00 H new ATOM 0 HB3 ASN A 860 2.583 8.993 5.518 1.00 0.00 H new ATOM 0 HD21 ASN A 860 -0.380 11.222 5.344 1.00 0.00 H new ATOM 0 HD22 ASN A 860 1.260 11.232 6.003 1.00 0.00 H new ATOM 672 N SER A 861 5.146 10.046 5.676 1.00 0.00 N ATOM 673 CA SER A 861 6.493 9.632 6.066 1.00 0.00 C ATOM 674 C SER A 861 6.541 8.145 6.454 1.00 0.00 C ATOM 675 O SER A 861 7.394 7.392 5.981 1.00 0.00 O ATOM 676 CB SER A 861 6.986 10.493 7.232 1.00 0.00 C ATOM 677 OG SER A 861 5.874 11.177 7.816 1.00 0.00 O ATOM 0 H SER A 861 4.555 10.342 6.453 1.00 0.00 H new ATOM 0 HA SER A 861 7.147 9.772 5.205 1.00 0.00 H new ATOM 0 HB2 SER A 861 7.477 9.868 7.979 1.00 0.00 H new ATOM 0 HB3 SER A 861 7.727 11.212 6.881 1.00 0.00 H new ATOM 0 HG SER A 861 6.185 11.728 8.564 1.00 0.00 H new ATOM 683 N GLY A 862 5.661 7.749 7.368 1.00 0.00 N ATOM 684 CA GLY A 862 5.654 6.379 7.893 1.00 0.00 C ATOM 685 C GLY A 862 5.037 5.372 6.927 1.00 0.00 C ATOM 686 O GLY A 862 5.419 4.199 6.929 1.00 0.00 O ATOM 0 H GLY A 862 4.941 8.354 7.764 1.00 0.00 H new ATOM 0 HA2 GLY A 862 6.677 6.077 8.119 1.00 0.00 H new ATOM 0 HA3 GLY A 862 5.101 6.359 8.832 1.00 0.00 H new ATOM 690 N HIS A 863 4.052 5.809 6.144 1.00 0.00 N ATOM 691 CA HIS A 863 3.352 4.907 5.214 1.00 0.00 C ATOM 692 C HIS A 863 4.292 3.846 4.645 1.00 0.00 C ATOM 693 O HIS A 863 3.958 2.667 4.620 1.00 0.00 O ATOM 694 CB HIS A 863 2.696 5.692 4.070 1.00 0.00 C ATOM 695 CG HIS A 863 3.750 6.336 3.212 1.00 0.00 C ATOM 696 ND1 HIS A 863 3.766 6.205 1.831 1.00 0.00 N ATOM 697 CD2 HIS A 863 4.815 7.134 3.522 1.00 0.00 C ATOM 698 CE1 HIS A 863 4.814 6.914 1.369 1.00 0.00 C ATOM 699 NE2 HIS A 863 5.485 7.501 2.360 1.00 0.00 N ATOM 0 H HIS A 863 3.718 6.773 6.130 1.00 0.00 H new ATOM 0 HA HIS A 863 2.573 4.403 5.785 1.00 0.00 H new ATOM 0 HB2 HIS A 863 2.083 5.024 3.465 1.00 0.00 H new ATOM 0 HB3 HIS A 863 2.031 6.454 4.476 1.00 0.00 H new ATOM 0 HD2 HIS A 863 5.095 7.435 4.521 1.00 0.00 H new ATOM 0 HE1 HIS A 863 5.078 6.997 0.325 1.00 0.00 H new ATOM 0 HE2 HIS A 863 6.312 8.092 2.283 1.00 0.00 H new ATOM 704 N ARG A 864 5.467 4.274 4.199 1.00 0.00 N ATOM 705 CA ARG A 864 6.451 3.351 3.639 1.00 0.00 C ATOM 706 C ARG A 864 6.698 2.197 4.589 1.00 0.00 C ATOM 707 O ARG A 864 6.520 1.030 4.229 1.00 0.00 O ATOM 708 CB ARG A 864 7.770 4.084 3.380 1.00 0.00 C ATOM 709 CG ARG A 864 7.591 5.095 2.245 1.00 0.00 C ATOM 710 CD ARG A 864 7.908 4.447 0.888 1.00 0.00 C ATOM 711 NE ARG A 864 9.273 3.913 0.869 1.00 0.00 N ATOM 712 CZ ARG A 864 9.555 2.642 1.172 1.00 0.00 C ATOM 713 NH1 ARG A 864 8.599 1.822 1.523 1.00 0.00 N ATOM 714 NH2 ARG A 864 10.784 2.223 1.112 1.00 0.00 N ATOM 0 H ARG A 864 5.762 5.250 4.213 1.00 0.00 H new ATOM 0 HA ARG A 864 6.059 2.961 2.699 1.00 0.00 H new ATOM 0 HB2 ARG A 864 8.096 4.595 4.286 1.00 0.00 H new ATOM 0 HB3 ARG A 864 8.549 3.367 3.121 1.00 0.00 H new ATOM 0 HG2 ARG A 864 6.568 5.471 2.244 1.00 0.00 H new ATOM 0 HG3 ARG A 864 8.246 5.951 2.407 1.00 0.00 H new ATOM 0 HD2 ARG A 864 7.197 3.645 0.688 1.00 0.00 H new ATOM 0 HD3 ARG A 864 7.790 5.183 0.093 1.00 0.00 H new ATOM 0 HE ARG A 864 10.039 4.537 0.614 1.00 0.00 H new ATOM 0 HH11 ARG A 864 7.635 2.152 1.566 1.00 0.00 H new ATOM 0 HH12 ARG A 864 8.818 0.853 1.754 1.00 0.00 H new ATOM 0 HH21 ARG A 864 11.528 2.863 0.835 1.00 0.00 H new ATOM 0 HH22 ARG A 864 11.004 1.254 1.342 1.00 0.00 H new ATOM 717 N GLN A 865 7.091 2.534 5.799 1.00 0.00 N ATOM 718 CA GLN A 865 7.365 1.543 6.821 1.00 0.00 C ATOM 719 C GLN A 865 6.118 0.726 7.117 1.00 0.00 C ATOM 720 O GLN A 865 6.162 -0.505 7.147 1.00 0.00 O ATOM 721 CB GLN A 865 7.849 2.236 8.098 1.00 0.00 C ATOM 722 CG GLN A 865 8.423 1.202 9.071 1.00 0.00 C ATOM 723 CD GLN A 865 8.376 1.744 10.494 1.00 0.00 C ATOM 724 OE1 GLN A 865 7.703 2.749 10.760 1.00 0.00 O ATOM 725 NE2 GLN A 865 9.042 1.145 11.430 1.00 0.00 N ATOM 0 H GLN A 865 7.229 3.498 6.102 1.00 0.00 H new ATOM 0 HA GLN A 865 8.143 0.871 6.458 1.00 0.00 H new ATOM 0 HB2 GLN A 865 8.609 2.978 7.853 1.00 0.00 H new ATOM 0 HB3 GLN A 865 7.023 2.769 8.567 1.00 0.00 H new ATOM 0 HG2 GLN A 865 7.853 0.275 9.007 1.00 0.00 H new ATOM 0 HG3 GLN A 865 9.451 0.964 8.797 1.00 0.00 H new ATOM 0 HE21 GLN A 865 9.596 0.317 11.212 1.00 0.00 H new ATOM 0 HE22 GLN A 865 9.012 1.501 12.385 1.00 0.00 H new ATOM 734 N ARG A 866 5.010 1.417 7.344 1.00 0.00 N ATOM 735 CA ARG A 866 3.750 0.752 7.656 1.00 0.00 C ATOM 736 C ARG A 866 3.356 -0.199 6.537 1.00 0.00 C ATOM 737 O ARG A 866 2.977 -1.341 6.786 1.00 0.00 O ATOM 738 CB ARG A 866 2.640 1.788 7.875 1.00 0.00 C ATOM 739 CG ARG A 866 3.034 2.750 9.007 1.00 0.00 C ATOM 740 CD ARG A 866 2.294 2.362 10.294 1.00 0.00 C ATOM 741 NE ARG A 866 2.701 1.028 10.737 1.00 0.00 N ATOM 742 CZ ARG A 866 2.046 0.382 11.700 1.00 0.00 C ATOM 743 NH1 ARG A 866 1.002 0.932 12.261 1.00 0.00 N ATOM 744 NH2 ARG A 866 2.450 -0.800 12.075 1.00 0.00 N ATOM 0 H ARG A 866 4.956 2.435 7.318 1.00 0.00 H new ATOM 0 HA ARG A 866 3.885 0.178 8.573 1.00 0.00 H new ATOM 0 HB2 ARG A 866 2.467 2.347 6.956 1.00 0.00 H new ATOM 0 HB3 ARG A 866 1.705 1.285 8.123 1.00 0.00 H new ATOM 0 HG2 ARG A 866 4.111 2.714 9.170 1.00 0.00 H new ATOM 0 HG3 ARG A 866 2.788 3.775 8.729 1.00 0.00 H new ATOM 0 HD2 ARG A 866 2.505 3.091 11.076 1.00 0.00 H new ATOM 0 HD3 ARG A 866 1.218 2.382 10.122 1.00 0.00 H new ATOM 0 HE ARG A 866 3.506 0.582 10.297 1.00 0.00 H new ATOM 0 HH11 ARG A 866 0.689 1.855 11.961 1.00 0.00 H new ATOM 0 HH12 ARG A 866 0.500 0.438 12.999 1.00 0.00 H new ATOM 0 HH21 ARG A 866 3.264 -1.225 11.631 1.00 0.00 H new ATOM 0 HH22 ARG A 866 1.952 -1.299 12.812 1.00 0.00 H new ATOM 747 N ILE A 867 3.446 0.278 5.313 1.00 0.00 N ATOM 748 CA ILE A 867 3.097 -0.527 4.162 1.00 0.00 C ATOM 749 C ILE A 867 4.050 -1.708 4.018 1.00 0.00 C ATOM 750 O ILE A 867 3.612 -2.841 3.830 1.00 0.00 O ATOM 751 CB ILE A 867 3.117 0.339 2.891 1.00 0.00 C ATOM 752 CG1 ILE A 867 1.952 1.342 2.943 1.00 0.00 C ATOM 753 CG2 ILE A 867 2.983 -0.543 1.641 1.00 0.00 C ATOM 754 CD1 ILE A 867 0.643 0.650 2.544 1.00 0.00 C ATOM 0 H ILE A 867 3.759 1.223 5.090 1.00 0.00 H new ATOM 0 HA ILE A 867 2.091 -0.921 4.306 1.00 0.00 H new ATOM 0 HB ILE A 867 4.065 0.875 2.840 1.00 0.00 H new ATOM 0 HG12 ILE A 867 1.862 1.755 3.948 1.00 0.00 H new ATOM 0 HG13 ILE A 867 2.151 2.177 2.271 1.00 0.00 H new ATOM 0 HG21 ILE A 867 2.999 0.084 0.750 1.00 0.00 H new ATOM 0 HG22 ILE A 867 3.813 -1.249 1.603 1.00 0.00 H new ATOM 0 HG23 ILE A 867 2.042 -1.092 1.682 1.00 0.00 H new ATOM 0 HD11 ILE A 867 -0.175 1.369 2.584 1.00 0.00 H new ATOM 0 HD12 ILE A 867 0.733 0.258 1.531 1.00 0.00 H new ATOM 0 HD13 ILE A 867 0.440 -0.170 3.233 1.00 0.00 H new ATOM 765 N LEU A 868 5.355 -1.438 4.088 1.00 0.00 N ATOM 766 CA LEU A 868 6.358 -2.492 3.916 1.00 0.00 C ATOM 767 C LEU A 868 6.104 -3.650 4.865 1.00 0.00 C ATOM 768 O LEU A 868 5.945 -4.799 4.435 1.00 0.00 O ATOM 769 CB LEU A 868 7.773 -1.933 4.151 1.00 0.00 C ATOM 770 CG LEU A 868 8.673 -2.230 2.938 1.00 0.00 C ATOM 771 CD1 LEU A 868 8.802 -3.745 2.743 1.00 0.00 C ATOM 772 CD2 LEU A 868 8.073 -1.595 1.674 1.00 0.00 C ATOM 0 H LEU A 868 5.740 -0.509 4.261 1.00 0.00 H new ATOM 0 HA LEU A 868 6.281 -2.858 2.892 1.00 0.00 H new ATOM 0 HB2 LEU A 868 7.723 -0.857 4.321 1.00 0.00 H new ATOM 0 HB3 LEU A 868 8.203 -2.378 5.049 1.00 0.00 H new ATOM 0 HG LEU A 868 9.661 -1.806 3.117 1.00 0.00 H new ATOM 0 HD11 LEU A 868 9.440 -3.948 1.883 1.00 0.00 H new ATOM 0 HD12 LEU A 868 9.242 -4.190 3.635 1.00 0.00 H new ATOM 0 HD13 LEU A 868 7.815 -4.175 2.572 1.00 0.00 H new ATOM 0 HD21 LEU A 868 8.715 -1.809 0.819 1.00 0.00 H new ATOM 0 HD22 LEU A 868 7.081 -2.009 1.495 1.00 0.00 H new ATOM 0 HD23 LEU A 868 7.997 -0.516 1.810 1.00 0.00 H new ATOM 784 N GLN A 869 6.036 -3.351 6.147 1.00 0.00 N ATOM 785 CA GLN A 869 5.778 -4.383 7.136 1.00 0.00 C ATOM 786 C GLN A 869 4.426 -5.018 6.881 1.00 0.00 C ATOM 787 O GLN A 869 4.271 -6.237 6.955 1.00 0.00 O ATOM 788 CB GLN A 869 5.824 -3.800 8.561 1.00 0.00 C ATOM 789 CG GLN A 869 4.791 -2.671 8.700 1.00 0.00 C ATOM 790 CD GLN A 869 5.165 -1.748 9.854 1.00 0.00 C ATOM 791 OE1 GLN A 869 4.292 -1.308 10.609 1.00 0.00 O ATOM 792 NE2 GLN A 869 6.404 -1.414 10.034 1.00 0.00 N ATOM 0 H GLN A 869 6.154 -2.412 6.528 1.00 0.00 H new ATOM 0 HA GLN A 869 6.555 -5.143 7.050 1.00 0.00 H new ATOM 0 HB2 GLN A 869 5.619 -4.584 9.290 1.00 0.00 H new ATOM 0 HB3 GLN A 869 6.823 -3.419 8.775 1.00 0.00 H new ATOM 0 HG2 GLN A 869 4.739 -2.101 7.772 1.00 0.00 H new ATOM 0 HG3 GLN A 869 3.801 -3.094 8.870 1.00 0.00 H new ATOM 0 HE21 GLN A 869 7.126 -1.777 9.411 1.00 0.00 H new ATOM 0 HE22 GLN A 869 6.658 -0.788 10.799 1.00 0.00 H new ATOM 801 N ALA A 870 3.444 -4.181 6.589 1.00 0.00 N ATOM 802 CA ALA A 870 2.101 -4.656 6.354 1.00 0.00 C ATOM 803 C ALA A 870 2.047 -5.628 5.183 1.00 0.00 C ATOM 804 O ALA A 870 1.468 -6.705 5.302 1.00 0.00 O ATOM 805 CB ALA A 870 1.165 -3.480 6.097 1.00 0.00 C ATOM 0 H ALA A 870 3.557 -3.170 6.510 1.00 0.00 H new ATOM 0 HA ALA A 870 1.777 -5.189 7.248 1.00 0.00 H new ATOM 0 HB1 ALA A 870 0.155 -3.850 5.921 1.00 0.00 H new ATOM 0 HB2 ALA A 870 1.163 -2.820 6.964 1.00 0.00 H new ATOM 0 HB3 ALA A 870 1.506 -2.928 5.221 1.00 0.00 H new ATOM 811 N ILE A 871 2.636 -5.252 4.042 1.00 0.00 N ATOM 812 CA ILE A 871 2.602 -6.131 2.886 1.00 0.00 C ATOM 813 C ILE A 871 3.426 -7.376 3.136 1.00 0.00 C ATOM 814 O ILE A 871 2.992 -8.484 2.832 1.00 0.00 O ATOM 815 CB ILE A 871 3.060 -5.420 1.600 1.00 0.00 C ATOM 816 CG1 ILE A 871 4.496 -4.914 1.737 1.00 0.00 C ATOM 817 CG2 ILE A 871 2.137 -4.243 1.301 1.00 0.00 C ATOM 818 CD1 ILE A 871 4.876 -4.126 0.479 1.00 0.00 C ATOM 0 H ILE A 871 3.127 -4.369 3.903 1.00 0.00 H new ATOM 0 HA ILE A 871 1.563 -6.425 2.735 1.00 0.00 H new ATOM 0 HB ILE A 871 3.019 -6.139 0.782 1.00 0.00 H new ATOM 0 HG12 ILE A 871 4.588 -4.280 2.619 1.00 0.00 H new ATOM 0 HG13 ILE A 871 5.178 -5.753 1.875 1.00 0.00 H new ATOM 0 HG21 ILE A 871 2.467 -3.744 0.390 1.00 0.00 H new ATOM 0 HG22 ILE A 871 1.117 -4.605 1.168 1.00 0.00 H new ATOM 0 HG23 ILE A 871 2.166 -3.538 2.131 1.00 0.00 H new ATOM 0 HD11 ILE A 871 5.900 -3.763 0.572 1.00 0.00 H new ATOM 0 HD12 ILE A 871 4.799 -4.775 -0.394 1.00 0.00 H new ATOM 0 HD13 ILE A 871 4.200 -3.279 0.362 1.00 0.00 H new ATOM 829 N GLN A 872 4.596 -7.206 3.730 1.00 0.00 N ATOM 830 CA GLN A 872 5.433 -8.350 4.049 1.00 0.00 C ATOM 831 C GLN A 872 4.650 -9.330 4.914 1.00 0.00 C ATOM 832 O GLN A 872 4.857 -10.543 4.848 1.00 0.00 O ATOM 833 CB GLN A 872 6.707 -7.903 4.775 1.00 0.00 C ATOM 834 CG GLN A 872 7.708 -7.342 3.755 1.00 0.00 C ATOM 835 CD GLN A 872 9.036 -7.041 4.439 1.00 0.00 C ATOM 836 OE1 GLN A 872 9.069 -6.761 5.640 1.00 0.00 O ATOM 837 NE2 GLN A 872 10.137 -7.087 3.752 1.00 0.00 N ATOM 0 H GLN A 872 4.983 -6.301 3.998 1.00 0.00 H new ATOM 0 HA GLN A 872 5.725 -8.842 3.121 1.00 0.00 H new ATOM 0 HB2 GLN A 872 6.467 -7.144 5.520 1.00 0.00 H new ATOM 0 HB3 GLN A 872 7.149 -8.745 5.309 1.00 0.00 H new ATOM 0 HG2 GLN A 872 7.859 -8.060 2.949 1.00 0.00 H new ATOM 0 HG3 GLN A 872 7.309 -6.434 3.303 1.00 0.00 H new ATOM 0 HE21 GLN A 872 10.109 -7.319 2.759 1.00 0.00 H new ATOM 0 HE22 GLN A 872 11.030 -6.892 4.205 1.00 0.00 H new ATOM 846 N LEU A 873 3.736 -8.795 5.707 1.00 0.00 N ATOM 847 CA LEU A 873 2.903 -9.619 6.571 1.00 0.00 C ATOM 848 C LEU A 873 1.844 -10.364 5.760 1.00 0.00 C ATOM 849 O LEU A 873 1.095 -11.177 6.305 1.00 0.00 O ATOM 850 CB LEU A 873 2.227 -8.751 7.645 1.00 0.00 C ATOM 851 CG LEU A 873 2.902 -8.982 9.008 1.00 0.00 C ATOM 852 CD1 LEU A 873 2.573 -10.389 9.516 1.00 0.00 C ATOM 853 CD2 LEU A 873 4.425 -8.831 8.870 1.00 0.00 C ATOM 0 H LEU A 873 3.551 -7.794 5.771 1.00 0.00 H new ATOM 0 HA LEU A 873 3.544 -10.354 7.058 1.00 0.00 H new ATOM 0 HB2 LEU A 873 2.295 -7.699 7.370 1.00 0.00 H new ATOM 0 HB3 LEU A 873 1.167 -8.996 7.708 1.00 0.00 H new ATOM 0 HG LEU A 873 2.530 -8.243 9.718 1.00 0.00 H new ATOM 0 HD11 LEU A 873 3.053 -10.549 10.482 1.00 0.00 H new ATOM 0 HD12 LEU A 873 1.494 -10.493 9.626 1.00 0.00 H new ATOM 0 HD13 LEU A 873 2.938 -11.128 8.803 1.00 0.00 H new ATOM 0 HD21 LEU A 873 4.896 -8.996 9.839 1.00 0.00 H new ATOM 0 HD22 LEU A 873 4.800 -9.563 8.155 1.00 0.00 H new ATOM 0 HD23 LEU A 873 4.661 -7.827 8.518 1.00 0.00 H new ATOM 865 N LEU A 874 1.784 -10.095 4.463 1.00 0.00 N ATOM 866 CA LEU A 874 0.817 -10.763 3.601 1.00 0.00 C ATOM 867 C LEU A 874 1.420 -12.033 3.015 1.00 0.00 C ATOM 868 O LEU A 874 2.528 -12.005 2.468 1.00 0.00 O ATOM 869 CB LEU A 874 0.375 -9.838 2.462 1.00 0.00 C ATOM 870 CG LEU A 874 -0.205 -8.539 3.038 1.00 0.00 C ATOM 871 CD1 LEU A 874 -0.432 -7.537 1.908 1.00 0.00 C ATOM 872 CD2 LEU A 874 -1.542 -8.835 3.730 1.00 0.00 C ATOM 0 H LEU A 874 2.388 -9.425 3.987 1.00 0.00 H new ATOM 0 HA LEU A 874 -0.052 -11.020 4.206 1.00 0.00 H new ATOM 0 HB2 LEU A 874 1.223 -9.612 1.815 1.00 0.00 H new ATOM 0 HB3 LEU A 874 -0.372 -10.338 1.845 1.00 0.00 H new ATOM 0 HG LEU A 874 0.495 -8.121 3.762 1.00 0.00 H new ATOM 0 HD11 LEU A 874 -0.844 -6.614 2.317 1.00 0.00 H new ATOM 0 HD12 LEU A 874 0.516 -7.324 1.415 1.00 0.00 H new ATOM 0 HD13 LEU A 874 -1.131 -7.957 1.184 1.00 0.00 H new ATOM 0 HD21 LEU A 874 -1.953 -7.912 4.139 1.00 0.00 H new ATOM 0 HD22 LEU A 874 -2.241 -9.254 3.006 1.00 0.00 H new ATOM 0 HD23 LEU A 874 -1.383 -9.550 4.537 1.00 0.00 H new ATOM 884 N PRO A 875 0.722 -13.139 3.109 1.00 0.00 N ATOM 885 CA PRO A 875 1.202 -14.438 2.548 1.00 0.00 C ATOM 886 C PRO A 875 1.561 -14.306 1.069 1.00 0.00 C ATOM 887 O PRO A 875 1.137 -13.357 0.401 1.00 0.00 O ATOM 888 CB PRO A 875 0.008 -15.377 2.728 1.00 0.00 C ATOM 889 CG PRO A 875 -0.787 -14.786 3.845 1.00 0.00 C ATOM 890 CD PRO A 875 -0.595 -13.275 3.757 1.00 0.00 C ATOM 0 HA PRO A 875 2.105 -14.794 3.043 1.00 0.00 H new ATOM 0 HB2 PRO A 875 -0.583 -15.442 1.815 1.00 0.00 H new ATOM 0 HB3 PRO A 875 0.335 -16.389 2.969 1.00 0.00 H new ATOM 0 HG2 PRO A 875 -1.841 -15.050 3.754 1.00 0.00 H new ATOM 0 HG3 PRO A 875 -0.446 -15.166 4.808 1.00 0.00 H new ATOM 0 HD2 PRO A 875 -1.383 -12.803 3.170 1.00 0.00 H new ATOM 0 HD3 PRO A 875 -0.609 -12.809 4.742 1.00 0.00 H new