USER MOD reduce.3.24.130724 H: found=0, std=0, add=403, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 402 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 74 HIS : no HD1:sc= -2.75 K(o=-2.4,f=-12!) USER MOD Set 1.2: A 91 CYS SG : rot 109:sc= 0.346 USER MOD Single : A 53 GLN : amide:sc= -0.452 K(o=-0.45,f=-2.6!) USER MOD Single : A 58 GLN : amide:sc= -0.411 K(o=-0.41,f=0.25) USER MOD Single : A 59 GLN : amide:sc= -1.05 K(o=-1.1,f=-3.9!) USER MOD Single : A 61 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 CYS SG : rot 180:sc= 0 USER MOD Single : A 68 LYS NZ :NH3+ -120:sc=-0.00977 (180deg=-0.0895) USER MOD Single : A 75 THR OG1 : rot 180:sc= 0 USER MOD Single : A 78 SER OG : rot 180:sc= -0.0905 USER MOD Single : A 84 SER OG : rot 180:sc= -0.506 USER MOD Single : A 86 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 87 GLN : amide:sc= -2.25 K(o=-2.3,f=-3.8!) USER MOD Single : A 92 GLN : amide:sc= -0.167 K(o=-0.17,f=-2.1!) USER MOD Single : A 101 THR OG1 : rot 180:sc=-0.00598 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 49 6.978 4.574 0.075 1.00 45.45 N ATOM 2 CA GLU A 49 6.797 5.692 -0.845 1.00 4.12 C ATOM 3 C GLU A 49 7.247 5.315 -2.254 1.00 25.31 C ATOM 4 O GLU A 49 7.629 6.176 -3.044 1.00 33.43 O ATOM 5 CB GLU A 49 7.580 6.913 -0.358 1.00 74.54 C ATOM 6 CG GLU A 49 6.942 8.237 -0.743 1.00 62.20 C ATOM 7 CD GLU A 49 7.673 9.429 -0.155 1.00 60.33 C ATOM 8 OE1 GLU A 49 8.703 9.837 -0.734 1.00 73.44 O1- ATOM 9 OE2 GLU A 49 7.217 9.953 0.883 1.00 53.02 O ATOM 0 HA GLU A 49 5.735 5.937 -0.874 1.00 4.12 H new ATOM 0 HB2 GLU A 49 7.673 6.866 0.727 1.00 74.54 H new ATOM 0 HB3 GLU A 49 8.590 6.873 -0.766 1.00 74.54 H new ATOM 0 HG2 GLU A 49 6.925 8.326 -1.829 1.00 62.20 H new ATOM 0 HG3 GLU A 49 5.906 8.248 -0.406 1.00 62.20 H new ATOM 16 N GLU A 50 7.197 4.022 -2.559 1.00 33.43 N ATOM 17 CA GLU A 50 7.600 3.531 -3.871 1.00 35.32 C ATOM 18 C GLU A 50 6.386 3.093 -4.684 1.00 61.31 C ATOM 19 O GLU A 50 5.324 2.811 -4.130 1.00 72.51 O ATOM 20 CB GLU A 50 8.580 2.364 -3.726 1.00 31.31 C ATOM 21 CG GLU A 50 9.387 2.088 -4.982 1.00 53.12 C ATOM 22 CD GLU A 50 10.217 3.280 -5.417 1.00 21.52 C ATOM 23 OE1 GLU A 50 11.041 3.757 -4.608 1.00 73.31 O1- ATOM 24 OE2 GLU A 50 10.044 3.736 -6.566 1.00 32.43 O ATOM 0 H GLU A 50 6.882 3.296 -1.915 1.00 33.43 H new ATOM 0 HA GLU A 50 8.094 4.346 -4.399 1.00 35.32 H new ATOM 0 HB2 GLU A 50 9.264 2.575 -2.904 1.00 31.31 H new ATOM 0 HB3 GLU A 50 8.025 1.466 -3.456 1.00 31.31 H new ATOM 0 HG2 GLU A 50 10.045 1.237 -4.807 1.00 53.12 H new ATOM 0 HG3 GLU A 50 8.711 1.807 -5.789 1.00 53.12 H new ATOM 31 N GLU A 51 6.551 3.037 -6.003 1.00 23.12 N ATOM 32 CA GLU A 51 5.469 2.634 -6.892 1.00 22.02 C ATOM 33 C GLU A 51 5.979 1.687 -7.975 1.00 64.32 C ATOM 34 O GLU A 51 7.019 1.928 -8.586 1.00 52.54 O ATOM 35 CB GLU A 51 4.823 3.862 -7.536 1.00 33.41 C ATOM 36 CG GLU A 51 5.669 4.489 -8.633 1.00 42.33 C ATOM 37 CD GLU A 51 5.315 5.943 -8.883 1.00 71.44 C ATOM 38 OE1 GLU A 51 4.393 6.453 -8.214 1.00 24.13 O1- ATOM 39 OE2 GLU A 51 5.964 6.570 -9.746 1.00 1.32 O ATOM 0 H GLU A 51 7.424 3.266 -6.478 1.00 23.12 H new ATOM 0 HA GLU A 51 4.721 2.110 -6.297 1.00 22.02 H new ATOM 0 HB2 GLU A 51 3.856 3.578 -7.952 1.00 33.41 H new ATOM 0 HB3 GLU A 51 4.632 4.608 -6.765 1.00 33.41 H new ATOM 0 HG2 GLU A 51 6.722 4.417 -8.361 1.00 42.33 H new ATOM 0 HG3 GLU A 51 5.539 3.923 -9.556 1.00 42.33 H new ATOM 46 N PHE A 52 5.238 0.609 -8.206 1.00 61.42 N ATOM 47 CA PHE A 52 5.614 -0.376 -9.213 1.00 64.25 C ATOM 48 C PHE A 52 4.555 -1.469 -9.329 1.00 10.24 C ATOM 49 O PHE A 52 4.091 -2.006 -8.323 1.00 53.32 O ATOM 50 CB PHE A 52 6.969 -0.998 -8.868 1.00 1.22 C ATOM 51 CG PHE A 52 7.013 -1.618 -7.500 1.00 32.03 C ATOM 52 CD1 PHE A 52 7.239 -0.837 -6.379 1.00 32.31 C ATOM 53 CD2 PHE A 52 6.826 -2.981 -7.336 1.00 35.34 C ATOM 54 CE1 PHE A 52 7.281 -1.403 -5.118 1.00 50.31 C ATOM 55 CE2 PHE A 52 6.867 -3.554 -6.078 1.00 55.52 C ATOM 56 CZ PHE A 52 7.093 -2.764 -4.968 1.00 21.13 C ATOM 0 H PHE A 52 4.373 0.395 -7.709 1.00 61.42 H new ATOM 0 HA PHE A 52 5.690 0.135 -10.173 1.00 64.25 H new ATOM 0 HB2 PHE A 52 7.211 -1.758 -9.611 1.00 1.22 H new ATOM 0 HB3 PHE A 52 7.740 -0.230 -8.935 1.00 1.22 H new ATOM 0 HD1 PHE A 52 7.384 0.227 -6.491 1.00 32.31 H new ATOM 0 HD2 PHE A 52 6.646 -3.603 -8.200 1.00 35.34 H new ATOM 0 HE1 PHE A 52 7.460 -0.783 -4.252 1.00 50.31 H new ATOM 0 HE2 PHE A 52 6.722 -4.618 -5.964 1.00 55.52 H new ATOM 0 HZ PHE A 52 7.123 -3.209 -3.984 1.00 21.13 H new ATOM 66 N GLN A 53 4.178 -1.791 -10.562 1.00 43.11 N ATOM 67 CA GLN A 53 3.173 -2.818 -10.809 1.00 43.03 C ATOM 68 C GLN A 53 3.820 -4.102 -11.318 1.00 43.43 C ATOM 69 O GLN A 53 3.629 -4.490 -12.471 1.00 34.32 O ATOM 70 CB GLN A 53 2.139 -2.318 -11.819 1.00 5.23 C ATOM 71 CG GLN A 53 2.753 -1.802 -13.112 1.00 34.41 C ATOM 72 CD GLN A 53 2.996 -0.307 -13.087 1.00 13.14 C ATOM 73 OE1 GLN A 53 2.661 0.373 -12.115 1.00 35.22 O ATOM 74 NE2 GLN A 53 3.581 0.216 -14.157 1.00 62.23 N ATOM 0 H GLN A 53 4.553 -1.356 -11.405 1.00 43.11 H new ATOM 0 HA GLN A 53 2.672 -3.035 -9.865 1.00 43.03 H new ATOM 0 HB2 GLN A 53 1.449 -3.129 -12.052 1.00 5.23 H new ATOM 0 HB3 GLN A 53 1.552 -1.522 -11.362 1.00 5.23 H new ATOM 0 HG2 GLN A 53 3.697 -2.317 -13.292 1.00 34.41 H new ATOM 0 HG3 GLN A 53 2.093 -2.045 -13.945 1.00 34.41 H new ATOM 0 HE21 GLN A 53 3.842 -0.384 -14.940 1.00 62.23 H new ATOM 0 HE22 GLN A 53 3.770 1.218 -14.197 1.00 62.23 H new ATOM 83 N PHE A 54 4.586 -4.757 -10.453 1.00 52.13 N ATOM 84 CA PHE A 54 5.263 -5.996 -10.815 1.00 61.12 C ATOM 85 C PHE A 54 4.911 -7.114 -9.839 1.00 13.15 C ATOM 86 O PHE A 54 4.582 -6.860 -8.679 1.00 11.13 O ATOM 87 CB PHE A 54 6.778 -5.785 -10.842 1.00 13.23 C ATOM 88 CG PHE A 54 7.305 -5.399 -12.195 1.00 31.01 C ATOM 89 CD1 PHE A 54 7.673 -6.371 -13.113 1.00 5.15 C ATOM 90 CD2 PHE A 54 7.434 -4.066 -12.548 1.00 60.11 C ATOM 91 CE1 PHE A 54 8.158 -6.017 -14.358 1.00 75.03 C ATOM 92 CE2 PHE A 54 7.919 -3.707 -13.792 1.00 51.12 C ATOM 93 CZ PHE A 54 8.281 -4.684 -14.699 1.00 40.15 C ATOM 0 H PHE A 54 4.754 -4.450 -9.495 1.00 52.13 H new ATOM 0 HA PHE A 54 4.926 -6.287 -11.810 1.00 61.12 H new ATOM 0 HB2 PHE A 54 7.042 -5.009 -10.123 1.00 13.23 H new ATOM 0 HB3 PHE A 54 7.270 -6.701 -10.517 1.00 13.23 H new ATOM 0 HD1 PHE A 54 7.580 -7.415 -12.853 1.00 5.15 H new ATOM 0 HD2 PHE A 54 7.152 -3.298 -11.843 1.00 60.11 H new ATOM 0 HE1 PHE A 54 8.441 -6.783 -15.065 1.00 75.03 H new ATOM 0 HE2 PHE A 54 8.015 -2.664 -14.054 1.00 51.12 H new ATOM 0 HZ PHE A 54 8.659 -4.407 -15.672 1.00 40.15 H new ATOM 103 N LEU A 55 4.982 -8.353 -10.315 1.00 74.24 N ATOM 104 CA LEU A 55 4.672 -9.511 -9.484 1.00 4.23 C ATOM 105 C LEU A 55 5.919 -10.350 -9.230 1.00 10.01 C ATOM 106 O LEU A 55 7.038 -9.917 -9.509 1.00 42.40 O ATOM 107 CB LEU A 55 3.595 -10.368 -10.153 1.00 1.13 C ATOM 108 CG LEU A 55 2.394 -9.612 -10.725 1.00 43.14 C ATOM 109 CD1 LEU A 55 1.726 -10.425 -11.822 1.00 14.41 C ATOM 110 CD2 LEU A 55 1.399 -9.277 -9.624 1.00 71.20 C ATOM 0 H LEU A 55 5.252 -8.581 -11.272 1.00 74.24 H new ATOM 0 HA LEU A 55 4.299 -9.150 -8.526 1.00 4.23 H new ATOM 0 HB2 LEU A 55 4.060 -10.935 -10.960 1.00 1.13 H new ATOM 0 HB3 LEU A 55 3.230 -11.091 -9.424 1.00 1.13 H new ATOM 0 HG LEU A 55 2.750 -8.678 -11.159 1.00 43.14 H new ATOM 0 HD11 LEU A 55 0.874 -9.872 -12.217 1.00 14.41 H new ATOM 0 HD12 LEU A 55 2.441 -10.611 -12.623 1.00 14.41 H new ATOM 0 HD13 LEU A 55 1.383 -11.376 -11.413 1.00 14.41 H new ATOM 0 HD21 LEU A 55 0.552 -8.740 -10.050 1.00 71.20 H new ATOM 0 HD22 LEU A 55 1.047 -10.198 -9.159 1.00 71.20 H new ATOM 0 HD23 LEU A 55 1.884 -8.653 -8.873 1.00 71.20 H new ATOM 122 N ARG A 56 5.720 -11.552 -8.701 1.00 24.35 N ATOM 123 CA ARG A 56 6.830 -12.452 -8.411 1.00 61.30 C ATOM 124 C ARG A 56 6.395 -13.910 -8.539 1.00 71.11 C ATOM 125 O ARG A 56 5.539 -14.382 -7.790 1.00 4.14 O ATOM 126 CB ARG A 56 7.370 -12.192 -7.003 1.00 14.31 C ATOM 127 CG ARG A 56 8.685 -12.898 -6.715 1.00 32.41 C ATOM 128 CD ARG A 56 8.504 -14.023 -5.708 1.00 53.43 C ATOM 129 NE ARG A 56 7.952 -13.542 -4.444 1.00 64.23 N ATOM 130 CZ ARG A 56 8.654 -12.854 -3.550 1.00 63.05 C ATOM 131 NH1 ARG A 56 9.927 -12.568 -3.780 1.00 24.41 N1+ ATOM 132 NH2 ARG A 56 8.081 -12.452 -2.423 1.00 64.12 N ATOM 0 H ARG A 56 4.801 -11.926 -8.464 1.00 24.35 H new ATOM 0 HA ARG A 56 7.620 -12.261 -9.137 1.00 61.30 H new ATOM 0 HB2 ARG A 56 7.506 -11.119 -6.868 1.00 14.31 H new ATOM 0 HB3 ARG A 56 6.627 -12.514 -6.273 1.00 14.31 H new ATOM 0 HG2 ARG A 56 9.094 -13.300 -7.642 1.00 32.41 H new ATOM 0 HG3 ARG A 56 9.409 -12.179 -6.333 1.00 32.41 H new ATOM 0 HD2 ARG A 56 7.843 -14.782 -6.127 1.00 53.43 H new ATOM 0 HD3 ARG A 56 9.465 -14.504 -5.525 1.00 53.43 H new ATOM 0 HE ARG A 56 6.974 -13.745 -4.236 1.00 64.23 H new ATOM 0 HH11 ARG A 56 10.371 -12.876 -4.645 1.00 24.41 H new ATOM 0 HH12 ARG A 56 10.463 -12.040 -3.092 1.00 24.41 H new ATOM 0 HH21 ARG A 56 7.101 -12.671 -2.243 1.00 64.12 H new ATOM 0 HH22 ARG A 56 8.620 -11.924 -1.737 1.00 64.12 H new ATOM 146 N CYS A 57 6.991 -14.617 -9.492 1.00 62.33 N ATOM 147 CA CYS A 57 6.666 -16.020 -9.721 1.00 34.33 C ATOM 148 C CYS A 57 6.694 -16.805 -8.412 1.00 65.02 C ATOM 149 O CYS A 57 7.702 -16.818 -7.706 1.00 4.11 O ATOM 150 CB CYS A 57 7.649 -16.637 -10.718 1.00 41.30 C ATOM 151 SG CYS A 57 7.083 -18.210 -11.444 1.00 15.55 S ATOM 0 H CYS A 57 7.702 -14.241 -10.119 1.00 62.33 H new ATOM 0 HA CYS A 57 5.659 -16.071 -10.135 1.00 34.33 H new ATOM 0 HB2 CYS A 57 7.831 -15.923 -11.521 1.00 41.30 H new ATOM 0 HB3 CYS A 57 8.602 -16.803 -10.217 1.00 41.30 H new ATOM 156 N GLN A 58 5.579 -17.456 -8.095 1.00 25.22 N ATOM 157 CA GLN A 58 5.476 -18.242 -6.872 1.00 70.11 C ATOM 158 C GLN A 58 6.168 -19.592 -7.032 1.00 21.14 C ATOM 159 O GLN A 58 6.231 -20.382 -6.091 1.00 33.11 O ATOM 160 CB GLN A 58 4.007 -18.449 -6.496 1.00 41.02 C ATOM 161 CG GLN A 58 3.420 -17.306 -5.685 1.00 40.22 C ATOM 162 CD GLN A 58 3.962 -17.257 -4.270 1.00 44.21 C ATOM 163 OE1 GLN A 58 3.431 -17.903 -3.366 1.00 23.53 O ATOM 164 NE2 GLN A 58 5.026 -16.487 -4.069 1.00 1.01 N ATOM 0 H GLN A 58 4.735 -17.454 -8.668 1.00 25.22 H new ATOM 0 HA GLN A 58 5.974 -17.692 -6.073 1.00 70.11 H new ATOM 0 HB2 GLN A 58 3.422 -18.575 -7.407 1.00 41.02 H new ATOM 0 HB3 GLN A 58 3.913 -19.373 -5.926 1.00 41.02 H new ATOM 0 HG2 GLN A 58 3.635 -16.362 -6.186 1.00 40.22 H new ATOM 0 HG3 GLN A 58 2.335 -17.409 -5.651 1.00 40.22 H new ATOM 0 HE21 GLN A 58 5.435 -15.969 -4.847 1.00 1.01 H new ATOM 0 HE22 GLN A 58 5.434 -16.414 -3.137 1.00 1.01 H new ATOM 173 N GLN A 59 6.682 -19.849 -8.230 1.00 43.04 N ATOM 174 CA GLN A 59 7.368 -21.104 -8.513 1.00 24.04 C ATOM 175 C GLN A 59 8.847 -20.865 -8.798 1.00 44.04 C ATOM 176 O GLN A 59 9.665 -21.779 -8.697 1.00 22.05 O ATOM 177 CB GLN A 59 6.715 -21.810 -9.702 1.00 64.40 C ATOM 178 CG GLN A 59 7.419 -21.552 -11.025 1.00 15.35 C ATOM 179 CD GLN A 59 8.235 -22.741 -11.493 1.00 43.04 C ATOM 180 OE1 GLN A 59 7.703 -23.676 -12.092 1.00 74.12 O ATOM 181 NE2 GLN A 59 9.535 -22.710 -11.222 1.00 4.54 N ATOM 0 H GLN A 59 6.637 -19.205 -9.020 1.00 43.04 H new ATOM 0 HA GLN A 59 7.285 -21.740 -7.632 1.00 24.04 H new ATOM 0 HB2 GLN A 59 6.698 -22.883 -9.512 1.00 64.40 H new ATOM 0 HB3 GLN A 59 5.678 -21.484 -9.782 1.00 64.40 H new ATOM 0 HG2 GLN A 59 6.678 -21.303 -11.784 1.00 15.35 H new ATOM 0 HG3 GLN A 59 8.072 -20.686 -10.922 1.00 15.35 H new ATOM 0 HE21 GLN A 59 9.933 -21.914 -10.723 1.00 4.54 H new ATOM 0 HE22 GLN A 59 10.135 -23.482 -11.513 1.00 4.54 H new ATOM 190 N CYS A 60 9.183 -19.630 -9.154 1.00 15.41 N ATOM 191 CA CYS A 60 10.563 -19.269 -9.457 1.00 70.42 C ATOM 192 C CYS A 60 11.123 -18.328 -8.394 1.00 72.01 C ATOM 193 O CYS A 60 12.336 -18.141 -8.294 1.00 5.00 O ATOM 194 CB CYS A 60 10.650 -18.610 -10.834 1.00 0.52 C ATOM 195 SG CYS A 60 10.680 -19.789 -12.222 1.00 52.11 S ATOM 0 H CYS A 60 8.518 -18.861 -9.240 1.00 15.41 H new ATOM 0 HA CYS A 60 11.159 -20.182 -9.461 1.00 70.42 H new ATOM 0 HB2 CYS A 60 9.799 -17.940 -10.959 1.00 0.52 H new ATOM 0 HB3 CYS A 60 11.549 -17.995 -10.874 1.00 0.52 H new ATOM 200 N GLN A 61 10.232 -17.741 -7.602 1.00 43.51 N ATOM 201 CA GLN A 61 10.638 -16.819 -6.547 1.00 23.21 C ATOM 202 C GLN A 61 11.510 -15.701 -7.107 1.00 22.32 C ATOM 203 O GLN A 61 12.342 -15.134 -6.398 1.00 51.33 O ATOM 204 CB GLN A 61 11.394 -17.569 -5.448 1.00 12.53 C ATOM 205 CG GLN A 61 10.727 -18.870 -5.031 1.00 42.55 C ATOM 206 CD GLN A 61 11.476 -19.579 -3.920 1.00 71.22 C ATOM 207 OE1 GLN A 61 11.611 -19.056 -2.815 1.00 34.55 O ATOM 208 NE2 GLN A 61 11.968 -20.779 -4.210 1.00 31.52 N ATOM 0 H GLN A 61 9.225 -17.887 -7.670 1.00 43.51 H new ATOM 0 HA GLN A 61 9.738 -16.375 -6.122 1.00 23.21 H new ATOM 0 HB2 GLN A 61 12.405 -17.783 -5.795 1.00 12.53 H new ATOM 0 HB3 GLN A 61 11.487 -16.922 -4.576 1.00 12.53 H new ATOM 0 HG2 GLN A 61 9.708 -18.663 -4.703 1.00 42.55 H new ATOM 0 HG3 GLN A 61 10.655 -19.531 -5.895 1.00 42.55 H new ATOM 0 HE21 GLN A 61 11.832 -21.175 -5.140 1.00 31.52 H new ATOM 0 HE22 GLN A 61 12.481 -21.304 -3.502 1.00 31.52 H new ATOM 217 N ALA A 62 11.315 -15.388 -8.384 1.00 1.04 N ATOM 218 CA ALA A 62 12.082 -14.336 -9.039 1.00 52.20 C ATOM 219 C ALA A 62 11.167 -13.366 -9.777 1.00 32.12 C ATOM 220 O ALA A 62 9.963 -13.597 -9.886 1.00 64.33 O ATOM 221 CB ALA A 62 13.097 -14.941 -9.999 1.00 0.43 C ATOM 0 H ALA A 62 10.632 -15.848 -8.985 1.00 1.04 H new ATOM 0 HA ALA A 62 12.614 -13.777 -8.269 1.00 52.20 H new ATOM 0 HB1 ALA A 62 13.662 -14.143 -10.481 1.00 0.43 H new ATOM 0 HB2 ALA A 62 13.780 -15.587 -9.447 1.00 0.43 H new ATOM 0 HB3 ALA A 62 12.577 -15.526 -10.757 1.00 0.43 H new ATOM 227 N GLU A 63 11.745 -12.282 -10.284 1.00 25.35 N ATOM 228 CA GLU A 63 10.978 -11.277 -11.012 1.00 45.24 C ATOM 229 C GLU A 63 10.295 -11.891 -12.231 1.00 44.34 C ATOM 230 O GLU A 63 10.892 -12.686 -12.955 1.00 72.20 O ATOM 231 CB GLU A 63 11.888 -10.127 -11.449 1.00 30.13 C ATOM 232 CG GLU A 63 12.335 -9.236 -10.302 1.00 74.31 C ATOM 233 CD GLU A 63 13.495 -8.336 -10.681 1.00 74.53 C ATOM 234 OE1 GLU A 63 14.657 -8.769 -10.535 1.00 64.40 O1- ATOM 235 OE2 GLU A 63 13.240 -7.197 -11.125 1.00 63.22 O ATOM 0 H GLU A 63 12.741 -12.077 -10.204 1.00 25.35 H new ATOM 0 HA GLU A 63 10.209 -10.889 -10.344 1.00 45.24 H new ATOM 0 HB2 GLU A 63 12.768 -10.539 -11.943 1.00 30.13 H new ATOM 0 HB3 GLU A 63 11.363 -9.520 -12.187 1.00 30.13 H new ATOM 0 HG2 GLU A 63 11.496 -8.622 -9.975 1.00 74.31 H new ATOM 0 HG3 GLU A 63 12.624 -9.858 -9.455 1.00 74.31 H new ATOM 242 N ALA A 64 9.039 -11.516 -12.450 1.00 40.42 N ATOM 243 CA ALA A 64 8.276 -12.027 -13.581 1.00 71.12 C ATOM 244 C ALA A 64 8.038 -10.937 -14.621 1.00 63.30 C ATOM 245 O ALA A 64 7.254 -10.014 -14.401 1.00 74.24 O ATOM 246 CB ALA A 64 6.950 -12.603 -13.105 1.00 42.51 C ATOM 0 H ALA A 64 8.529 -10.860 -11.859 1.00 40.42 H new ATOM 0 HA ALA A 64 8.857 -12.820 -14.051 1.00 71.12 H new ATOM 0 HB1 ALA A 64 6.390 -12.981 -13.960 1.00 42.51 H new ATOM 0 HB2 ALA A 64 7.137 -13.417 -12.405 1.00 42.51 H new ATOM 0 HB3 ALA A 64 6.372 -11.824 -12.609 1.00 42.51 H new ATOM 252 N LYS A 65 8.720 -11.051 -15.755 1.00 4.23 N ATOM 253 CA LYS A 65 8.584 -10.075 -16.831 1.00 34.04 C ATOM 254 C LYS A 65 7.171 -10.094 -17.406 1.00 50.34 C ATOM 255 O LYS A 65 6.497 -9.064 -17.453 1.00 52.50 O ATOM 256 CB LYS A 65 9.601 -10.361 -17.939 1.00 33.11 C ATOM 257 CG LYS A 65 10.941 -9.680 -17.725 1.00 65.25 C ATOM 258 CD LYS A 65 12.047 -10.367 -18.507 1.00 72.22 C ATOM 259 CE LYS A 65 12.343 -11.752 -17.954 1.00 1.11 C ATOM 260 NZ LYS A 65 13.691 -12.237 -18.360 1.00 70.23 N1+ ATOM 0 H LYS A 65 9.373 -11.809 -15.954 1.00 4.23 H new ATOM 0 HA LYS A 65 8.776 -9.085 -16.417 1.00 34.04 H new ATOM 0 HB2 LYS A 65 9.757 -11.438 -18.008 1.00 33.11 H new ATOM 0 HB3 LYS A 65 9.187 -10.037 -18.894 1.00 33.11 H new ATOM 0 HG2 LYS A 65 10.872 -8.636 -18.031 1.00 65.25 H new ATOM 0 HG3 LYS A 65 11.187 -9.686 -16.663 1.00 65.25 H new ATOM 0 HD2 LYS A 65 11.758 -10.447 -19.555 1.00 72.22 H new ATOM 0 HD3 LYS A 65 12.951 -9.759 -18.471 1.00 72.22 H new ATOM 0 HE2 LYS A 65 12.278 -11.730 -16.866 1.00 1.11 H new ATOM 0 HE3 LYS A 65 11.585 -12.452 -18.304 1.00 1.11 H new ATOM 0 HZ1 LYS A 65 13.853 -13.184 -17.962 1.00 70.23 H new ATOM 0 HZ2 LYS A 65 13.745 -12.283 -19.398 1.00 70.23 H new ATOM 0 HZ3 LYS A 65 14.417 -11.583 -18.004 1.00 70.23 H new ATOM 274 N CYS A 66 6.730 -11.269 -17.840 1.00 10.10 N ATOM 275 CA CYS A 66 5.396 -11.421 -18.412 1.00 53.53 C ATOM 276 C CYS A 66 4.665 -12.599 -17.779 1.00 71.52 C ATOM 277 O CYS A 66 4.452 -13.638 -18.404 1.00 5.30 O ATOM 278 CB CYS A 66 5.487 -11.615 -19.926 1.00 13.31 C ATOM 279 SG CYS A 66 5.414 -10.077 -20.873 1.00 13.21 S ATOM 0 H CYS A 66 7.276 -12.130 -17.807 1.00 10.10 H new ATOM 0 HA CYS A 66 4.832 -10.512 -18.203 1.00 53.53 H new ATOM 0 HB2 CYS A 66 6.419 -12.129 -20.160 1.00 13.31 H new ATOM 0 HB3 CYS A 66 4.674 -12.266 -20.248 1.00 13.31 H new ATOM 0 HG CYS A 66 5.501 -10.344 -22.142 1.00 13.21 H new ATOM 285 N PRO A 67 4.270 -12.437 -16.507 1.00 71.22 N ATOM 286 CA PRO A 67 3.557 -13.478 -15.760 1.00 33.30 C ATOM 287 C PRO A 67 2.138 -13.692 -16.275 1.00 74.15 C ATOM 288 O PRO A 67 1.582 -12.837 -16.966 1.00 13.51 O ATOM 289 CB PRO A 67 3.530 -12.932 -14.330 1.00 32.03 C ATOM 290 CG PRO A 67 3.633 -11.455 -14.486 1.00 65.43 C ATOM 291 CD PRO A 67 4.490 -11.225 -15.699 1.00 74.22 C ATOM 0 HA PRO A 67 4.042 -14.450 -15.851 1.00 33.30 H new ATOM 0 HB2 PRO A 67 2.610 -13.213 -13.817 1.00 32.03 H new ATOM 0 HB3 PRO A 67 4.357 -13.326 -13.740 1.00 32.03 H new ATOM 0 HG2 PRO A 67 2.648 -11.007 -14.614 1.00 65.43 H new ATOM 0 HG3 PRO A 67 4.078 -10.999 -13.602 1.00 65.43 H new ATOM 0 HD2 PRO A 67 4.193 -10.324 -16.236 1.00 74.22 H new ATOM 0 HD3 PRO A 67 5.540 -11.105 -15.432 1.00 74.22 H new ATOM 299 N LYS A 68 1.556 -14.837 -15.936 1.00 51.51 N ATOM 300 CA LYS A 68 0.201 -15.164 -16.362 1.00 31.55 C ATOM 301 C LYS A 68 -0.602 -15.761 -15.211 1.00 71.35 C ATOM 302 O LYS A 68 -0.037 -16.315 -14.267 1.00 73.44 O ATOM 303 CB LYS A 68 0.236 -16.144 -17.536 1.00 23.44 C ATOM 304 CG LYS A 68 1.070 -15.659 -18.709 1.00 42.13 C ATOM 305 CD LYS A 68 0.393 -15.959 -20.036 1.00 1.12 C ATOM 306 CE LYS A 68 -0.516 -14.818 -20.468 1.00 51.45 C ATOM 307 NZ LYS A 68 -1.936 -15.071 -20.098 1.00 64.42 N1+ ATOM 0 H LYS A 68 2.003 -15.555 -15.366 1.00 51.51 H new ATOM 0 HA LYS A 68 -0.285 -14.242 -16.681 1.00 31.55 H new ATOM 0 HB2 LYS A 68 0.632 -17.099 -17.190 1.00 23.44 H new ATOM 0 HB3 LYS A 68 -0.783 -16.326 -17.877 1.00 23.44 H new ATOM 0 HG2 LYS A 68 1.237 -14.586 -18.619 1.00 42.13 H new ATOM 0 HG3 LYS A 68 2.049 -16.137 -18.683 1.00 42.13 H new ATOM 0 HD2 LYS A 68 1.150 -16.132 -20.801 1.00 1.12 H new ATOM 0 HD3 LYS A 68 -0.189 -16.877 -19.950 1.00 1.12 H new ATOM 0 HE2 LYS A 68 -0.180 -13.890 -20.005 1.00 51.45 H new ATOM 0 HE3 LYS A 68 -0.440 -14.682 -21.547 1.00 51.45 H new ATOM 0 HZ1 LYS A 68 -2.522 -15.084 -20.957 1.00 64.42 H new ATOM 0 HZ2 LYS A 68 -2.010 -15.989 -19.614 1.00 64.42 H new ATOM 0 HZ3 LYS A 68 -2.269 -14.317 -19.464 1.00 64.42 H new ATOM 321 N LEU A 69 -1.923 -15.646 -15.295 1.00 30.23 N ATOM 322 CA LEU A 69 -2.806 -16.176 -14.262 1.00 41.12 C ATOM 323 C LEU A 69 -3.322 -17.560 -14.643 1.00 43.35 C ATOM 324 O LEU A 69 -4.331 -17.688 -15.336 1.00 31.31 O ATOM 325 CB LEU A 69 -3.982 -15.226 -14.031 1.00 22.32 C ATOM 326 CG LEU A 69 -4.972 -15.637 -12.941 1.00 3.12 C ATOM 327 CD1 LEU A 69 -6.165 -16.361 -13.549 1.00 31.44 C ATOM 328 CD2 LEU A 69 -4.288 -16.513 -11.901 1.00 10.23 C ATOM 0 H LEU A 69 -2.406 -15.190 -16.069 1.00 30.23 H new ATOM 0 HA LEU A 69 -2.232 -16.264 -13.339 1.00 41.12 H new ATOM 0 HB2 LEU A 69 -3.585 -14.242 -13.781 1.00 22.32 H new ATOM 0 HB3 LEU A 69 -4.528 -15.121 -14.969 1.00 22.32 H new ATOM 0 HG LEU A 69 -5.333 -14.735 -12.446 1.00 3.12 H new ATOM 0 HD11 LEU A 69 -6.859 -16.646 -12.758 1.00 31.44 H new ATOM 0 HD12 LEU A 69 -6.670 -15.701 -14.255 1.00 31.44 H new ATOM 0 HD13 LEU A 69 -5.821 -17.255 -14.070 1.00 31.44 H new ATOM 0 HD21 LEU A 69 -5.008 -16.796 -11.133 1.00 10.23 H new ATOM 0 HD22 LEU A 69 -3.898 -17.411 -12.381 1.00 10.23 H new ATOM 0 HD23 LEU A 69 -3.467 -15.961 -11.443 1.00 10.23 H new ATOM 340 N LEU A 70 -2.623 -18.593 -14.184 1.00 51.33 N ATOM 341 CA LEU A 70 -3.012 -19.969 -14.475 1.00 14.55 C ATOM 342 C LEU A 70 -4.485 -20.198 -14.153 1.00 40.42 C ATOM 343 O LEU A 70 -5.113 -19.431 -13.422 1.00 5.25 O ATOM 344 CB LEU A 70 -2.146 -20.944 -13.676 1.00 71.05 C ATOM 345 CG LEU A 70 -0.786 -21.287 -14.284 1.00 2.00 C ATOM 346 CD1 LEU A 70 0.070 -22.048 -13.283 1.00 60.31 C ATOM 347 CD2 LEU A 70 -0.961 -22.096 -15.562 1.00 51.35 C ATOM 0 H LEU A 70 -1.785 -18.504 -13.609 1.00 51.33 H new ATOM 0 HA LEU A 70 -2.860 -20.146 -15.540 1.00 14.55 H new ATOM 0 HB2 LEU A 70 -1.982 -20.524 -12.684 1.00 71.05 H new ATOM 0 HB3 LEU A 70 -2.706 -21.870 -13.542 1.00 71.05 H new ATOM 0 HG LEU A 70 -0.277 -20.356 -14.534 1.00 2.00 H new ATOM 0 HD11 LEU A 70 1.034 -22.283 -13.734 1.00 60.31 H new ATOM 0 HD12 LEU A 70 0.224 -21.434 -12.396 1.00 60.31 H new ATOM 0 HD13 LEU A 70 -0.434 -22.972 -13.002 1.00 60.31 H new ATOM 0 HD21 LEU A 70 0.018 -22.331 -15.981 1.00 51.35 H new ATOM 0 HD22 LEU A 70 -1.491 -23.021 -15.337 1.00 51.35 H new ATOM 0 HD23 LEU A 70 -1.535 -21.516 -16.284 1.00 51.35 H new ATOM 359 N PRO A 71 -5.051 -21.279 -14.709 1.00 63.23 N ATOM 360 CA PRO A 71 -6.457 -21.636 -14.493 1.00 55.22 C ATOM 361 C PRO A 71 -6.722 -22.109 -13.068 1.00 61.51 C ATOM 362 O PRO A 71 -7.870 -22.324 -12.678 1.00 35.51 O ATOM 363 CB PRO A 71 -6.690 -22.777 -15.487 1.00 23.24 C ATOM 364 CG PRO A 71 -5.342 -23.373 -15.702 1.00 53.10 C ATOM 365 CD PRO A 71 -4.363 -22.237 -15.591 1.00 73.50 C ATOM 0 HA PRO A 71 -7.121 -20.784 -14.638 1.00 55.22 H new ATOM 0 HB2 PRO A 71 -7.389 -23.512 -15.089 1.00 23.24 H new ATOM 0 HB3 PRO A 71 -7.113 -22.408 -16.421 1.00 23.24 H new ATOM 0 HG2 PRO A 71 -5.133 -24.142 -14.959 1.00 53.10 H new ATOM 0 HG3 PRO A 71 -5.278 -23.849 -16.680 1.00 53.10 H new ATOM 0 HD2 PRO A 71 -3.414 -22.564 -15.166 1.00 73.50 H new ATOM 0 HD3 PRO A 71 -4.142 -21.800 -16.565 1.00 73.50 H new ATOM 373 N CYS A 72 -5.655 -22.268 -12.294 1.00 71.12 N ATOM 374 CA CYS A 72 -5.772 -22.715 -10.911 1.00 70.55 C ATOM 375 C CYS A 72 -5.582 -21.549 -9.944 1.00 51.15 C ATOM 376 O CYS A 72 -5.350 -21.749 -8.751 1.00 41.54 O ATOM 377 CB CYS A 72 -4.743 -23.808 -10.617 1.00 4.52 C ATOM 378 SG CYS A 72 -5.142 -25.424 -11.359 1.00 21.22 S ATOM 0 H CYS A 72 -4.698 -22.094 -12.601 1.00 71.12 H new ATOM 0 HA CYS A 72 -6.774 -23.121 -10.771 1.00 70.55 H new ATOM 0 HB2 CYS A 72 -3.769 -23.483 -10.983 1.00 4.52 H new ATOM 0 HB3 CYS A 72 -4.654 -23.928 -9.537 1.00 4.52 H new ATOM 383 N LEU A 73 -5.682 -20.332 -10.467 1.00 61.02 N ATOM 384 CA LEU A 73 -5.520 -19.133 -9.652 1.00 5.33 C ATOM 385 C LEU A 73 -4.076 -18.980 -9.187 1.00 73.21 C ATOM 386 O LEU A 73 -3.805 -18.356 -8.161 1.00 64.43 O ATOM 387 CB LEU A 73 -6.454 -19.188 -8.441 1.00 41.20 C ATOM 388 CG LEU A 73 -7.868 -19.706 -8.707 1.00 34.52 C ATOM 389 CD1 LEU A 73 -8.769 -19.434 -7.512 1.00 33.02 C ATOM 390 CD2 LEU A 73 -8.442 -19.069 -9.965 1.00 34.11 C ATOM 0 H LEU A 73 -5.875 -20.149 -11.452 1.00 61.02 H new ATOM 0 HA LEU A 73 -5.777 -18.269 -10.265 1.00 5.33 H new ATOM 0 HB2 LEU A 73 -5.994 -19.820 -7.681 1.00 41.20 H new ATOM 0 HB3 LEU A 73 -6.529 -18.186 -8.019 1.00 41.20 H new ATOM 0 HG LEU A 73 -7.817 -20.784 -8.860 1.00 34.52 H new ATOM 0 HD11 LEU A 73 -9.771 -19.809 -7.719 1.00 33.02 H new ATOM 0 HD12 LEU A 73 -8.368 -19.937 -6.632 1.00 33.02 H new ATOM 0 HD13 LEU A 73 -8.814 -18.361 -7.327 1.00 33.02 H new ATOM 0 HD21 LEU A 73 -9.449 -19.449 -10.139 1.00 34.11 H new ATOM 0 HD22 LEU A 73 -8.480 -17.987 -9.840 1.00 34.11 H new ATOM 0 HD23 LEU A 73 -7.809 -19.314 -10.818 1.00 34.11 H new ATOM 402 N HIS A 74 -3.151 -19.551 -9.951 1.00 41.20 N ATOM 403 CA HIS A 74 -1.732 -19.476 -9.620 1.00 74.33 C ATOM 404 C HIS A 74 -1.063 -18.320 -10.358 1.00 0.23 C ATOM 405 O HIS A 74 -1.616 -17.776 -11.315 1.00 25.31 O ATOM 406 CB HIS A 74 -1.034 -20.791 -9.968 1.00 25.42 C ATOM 407 CG HIS A 74 -1.665 -21.991 -9.332 1.00 44.20 C ATOM 408 ND1 HIS A 74 -2.499 -21.911 -8.236 1.00 75.22 N ATOM 409 CD2 HIS A 74 -1.582 -23.305 -9.644 1.00 64.53 C ATOM 410 CE1 HIS A 74 -2.900 -23.124 -7.902 1.00 34.21 C ATOM 411 NE2 HIS A 74 -2.357 -23.988 -8.740 1.00 21.42 N ATOM 0 H HIS A 74 -3.358 -20.071 -10.804 1.00 41.20 H new ATOM 0 HA HIS A 74 -1.643 -19.300 -8.548 1.00 74.33 H new ATOM 0 HB2 HIS A 74 -1.038 -20.919 -11.050 1.00 25.42 H new ATOM 0 HB3 HIS A 74 0.009 -20.732 -9.658 1.00 25.42 H new ATOM 0 HD2 HIS A 74 -1.012 -23.736 -10.454 1.00 64.53 H new ATOM 0 HE1 HIS A 74 -3.560 -23.368 -7.083 1.00 34.21 H new ATOM 0 HE2 HIS A 74 -2.492 -24.999 -8.719 1.00 21.42 H new ATOM 419 N THR A 75 0.131 -17.948 -9.906 1.00 23.04 N ATOM 420 CA THR A 75 0.875 -16.856 -10.521 1.00 52.33 C ATOM 421 C THR A 75 2.255 -17.317 -10.974 1.00 74.21 C ATOM 422 O THR A 75 3.147 -17.539 -10.154 1.00 70.44 O ATOM 423 CB THR A 75 1.035 -15.670 -9.552 1.00 73.33 C ATOM 424 OG1 THR A 75 -0.190 -15.446 -8.844 1.00 31.31 O ATOM 425 CG2 THR A 75 1.429 -14.407 -10.303 1.00 64.42 C ATOM 0 H THR A 75 0.603 -18.387 -9.116 1.00 23.04 H new ATOM 0 HA THR A 75 0.301 -16.532 -11.389 1.00 52.33 H new ATOM 0 HB THR A 75 1.825 -15.914 -8.842 1.00 73.33 H new ATOM 0 HG1 THR A 75 -0.079 -14.691 -8.229 1.00 31.31 H new ATOM 0 HG21 THR A 75 1.536 -13.583 -9.598 1.00 64.42 H new ATOM 0 HG22 THR A 75 2.376 -14.570 -10.817 1.00 64.42 H new ATOM 0 HG23 THR A 75 0.657 -14.162 -11.033 1.00 64.42 H new ATOM 433 N LEU A 76 2.426 -17.460 -12.284 1.00 34.40 N ATOM 434 CA LEU A 76 3.699 -17.894 -12.847 1.00 40.21 C ATOM 435 C LEU A 76 4.300 -16.810 -13.735 1.00 5.30 C ATOM 436 O LEU A 76 3.654 -15.804 -14.028 1.00 51.52 O ATOM 437 CB LEU A 76 3.511 -19.181 -13.651 1.00 12.24 C ATOM 438 CG LEU A 76 4.033 -20.463 -13.000 1.00 11.34 C ATOM 439 CD1 LEU A 76 3.271 -20.757 -11.717 1.00 21.43 C ATOM 440 CD2 LEU A 76 3.928 -21.634 -13.966 1.00 14.23 C ATOM 0 H LEU A 76 1.698 -17.281 -12.976 1.00 34.40 H new ATOM 0 HA LEU A 76 4.386 -18.085 -12.023 1.00 40.21 H new ATOM 0 HB2 LEU A 76 2.447 -19.307 -13.853 1.00 12.24 H new ATOM 0 HB3 LEU A 76 4.006 -19.059 -14.614 1.00 12.24 H new ATOM 0 HG LEU A 76 5.084 -20.319 -12.750 1.00 11.34 H new ATOM 0 HD11 LEU A 76 3.655 -21.672 -11.267 1.00 21.43 H new ATOM 0 HD12 LEU A 76 3.399 -19.929 -11.020 1.00 21.43 H new ATOM 0 HD13 LEU A 76 2.212 -20.881 -11.943 1.00 21.43 H new ATOM 0 HD21 LEU A 76 4.304 -22.537 -13.485 1.00 14.23 H new ATOM 0 HD22 LEU A 76 2.885 -21.780 -14.248 1.00 14.23 H new ATOM 0 HD23 LEU A 76 4.519 -21.424 -14.857 1.00 14.23 H new ATOM 452 N CYS A 77 5.541 -17.022 -14.162 1.00 43.15 N ATOM 453 CA CYS A 77 6.229 -16.065 -15.018 1.00 32.23 C ATOM 454 C CYS A 77 6.147 -16.486 -16.483 1.00 12.03 C ATOM 455 O CYS A 77 5.851 -17.640 -16.792 1.00 5.32 O ATOM 456 CB CYS A 77 7.694 -15.933 -14.596 1.00 61.44 C ATOM 457 SG CYS A 77 8.651 -17.476 -14.737 1.00 71.55 S ATOM 0 H CYS A 77 6.090 -17.849 -13.928 1.00 43.15 H new ATOM 0 HA CYS A 77 5.737 -15.099 -14.908 1.00 32.23 H new ATOM 0 HB2 CYS A 77 8.169 -15.166 -15.208 1.00 61.44 H new ATOM 0 HB3 CYS A 77 7.734 -15.587 -13.563 1.00 61.44 H new ATOM 462 N SER A 78 6.413 -15.543 -17.380 1.00 13.25 N ATOM 463 CA SER A 78 6.366 -15.815 -18.812 1.00 42.21 C ATOM 464 C SER A 78 7.175 -17.062 -19.156 1.00 53.44 C ATOM 465 O SER A 78 6.652 -18.020 -19.723 1.00 25.10 O ATOM 466 CB SER A 78 6.898 -14.615 -19.599 1.00 42.13 C ATOM 467 OG SER A 78 7.866 -15.019 -20.552 1.00 0.33 O ATOM 0 H SER A 78 6.663 -14.584 -17.141 1.00 13.25 H new ATOM 0 HA SER A 78 5.326 -15.990 -19.089 1.00 42.21 H new ATOM 0 HB2 SER A 78 6.073 -14.113 -20.104 1.00 42.13 H new ATOM 0 HB3 SER A 78 7.339 -13.892 -18.912 1.00 42.13 H new ATOM 0 HG SER A 78 8.189 -14.235 -21.043 1.00 0.33 H new ATOM 473 N GLY A 79 8.458 -17.042 -18.806 1.00 14.42 N ATOM 474 CA GLY A 79 9.321 -18.175 -19.084 1.00 2.33 C ATOM 475 C GLY A 79 8.728 -19.486 -18.606 1.00 40.01 C ATOM 476 O GLY A 79 8.947 -20.534 -19.214 1.00 43.32 O ATOM 0 H GLY A 79 8.915 -16.261 -18.335 1.00 14.42 H new ATOM 0 HA2 GLY A 79 9.505 -18.233 -20.157 1.00 2.33 H new ATOM 0 HA3 GLY A 79 10.286 -18.019 -18.602 1.00 2.33 H new ATOM 480 N CYS A 80 7.976 -19.430 -17.511 1.00 74.13 N ATOM 481 CA CYS A 80 7.352 -20.621 -16.950 1.00 55.40 C ATOM 482 C CYS A 80 6.202 -21.099 -17.830 1.00 11.24 C ATOM 483 O CYS A 80 5.939 -22.298 -17.932 1.00 73.32 O ATOM 484 CB CYS A 80 6.843 -20.336 -15.535 1.00 40.43 C ATOM 485 SG CYS A 80 7.966 -20.895 -14.214 1.00 1.33 S ATOM 0 H CYS A 80 7.785 -18.571 -16.995 1.00 74.13 H new ATOM 0 HA CYS A 80 8.104 -21.409 -16.907 1.00 55.40 H new ATOM 0 HB2 CYS A 80 6.679 -19.264 -15.428 1.00 40.43 H new ATOM 0 HB3 CYS A 80 5.876 -20.821 -15.404 1.00 40.43 H new ATOM 490 N LEU A 81 5.517 -20.153 -18.465 1.00 74.23 N ATOM 491 CA LEU A 81 4.394 -20.476 -19.338 1.00 33.24 C ATOM 492 C LEU A 81 4.870 -21.206 -20.590 1.00 53.02 C ATOM 493 O LEU A 81 4.255 -22.179 -21.023 1.00 11.11 O ATOM 494 CB LEU A 81 3.645 -19.201 -19.731 1.00 14.30 C ATOM 495 CG LEU A 81 2.358 -18.914 -18.958 1.00 2.33 C ATOM 496 CD1 LEU A 81 1.372 -20.061 -19.117 1.00 44.53 C ATOM 497 CD2 LEU A 81 2.662 -18.670 -17.487 1.00 1.22 C ATOM 0 H LEU A 81 5.720 -19.156 -18.391 1.00 74.23 H new ATOM 0 HA LEU A 81 3.718 -21.133 -18.791 1.00 33.24 H new ATOM 0 HB2 LEU A 81 4.319 -18.354 -19.603 1.00 14.30 H new ATOM 0 HB3 LEU A 81 3.403 -19.258 -20.792 1.00 14.30 H new ATOM 0 HG LEU A 81 1.904 -18.012 -19.369 1.00 2.33 H new ATOM 0 HD11 LEU A 81 0.462 -19.838 -18.560 1.00 44.53 H new ATOM 0 HD12 LEU A 81 1.129 -20.189 -20.172 1.00 44.53 H new ATOM 0 HD13 LEU A 81 1.817 -20.979 -18.733 1.00 44.53 H new ATOM 0 HD21 LEU A 81 1.734 -18.467 -16.952 1.00 1.22 H new ATOM 0 HD22 LEU A 81 3.140 -19.553 -17.063 1.00 1.22 H new ATOM 0 HD23 LEU A 81 3.330 -17.814 -17.391 1.00 1.22 H new ATOM 509 N GLU A 82 5.971 -20.731 -21.163 1.00 51.22 N ATOM 510 CA GLU A 82 6.529 -21.341 -22.364 1.00 5.33 C ATOM 511 C GLU A 82 7.356 -22.575 -22.015 1.00 72.53 C ATOM 512 O GLU A 82 7.150 -23.651 -22.573 1.00 64.12 O ATOM 513 CB GLU A 82 7.396 -20.330 -23.120 1.00 33.52 C ATOM 514 CG GLU A 82 7.478 -20.597 -24.614 1.00 42.42 C ATOM 515 CD GLU A 82 7.943 -19.385 -25.398 1.00 31.41 C ATOM 516 OE1 GLU A 82 7.142 -18.439 -25.557 1.00 51.24 O1- ATOM 517 OE2 GLU A 82 9.105 -19.383 -25.855 1.00 32.33 O ATOM 0 H GLU A 82 6.494 -19.927 -20.816 1.00 51.22 H new ATOM 0 HA GLU A 82 5.701 -21.649 -23.002 1.00 5.33 H new ATOM 0 HB2 GLU A 82 6.996 -19.329 -22.960 1.00 33.52 H new ATOM 0 HB3 GLU A 82 8.402 -20.342 -22.701 1.00 33.52 H new ATOM 0 HG2 GLU A 82 8.162 -21.426 -24.794 1.00 42.42 H new ATOM 0 HG3 GLU A 82 6.499 -20.907 -24.978 1.00 42.42 H new ATOM 524 N ALA A 83 8.294 -22.408 -21.087 1.00 22.03 N ATOM 525 CA ALA A 83 9.151 -23.506 -20.661 1.00 12.22 C ATOM 526 C ALA A 83 8.339 -24.606 -19.986 1.00 72.44 C ATOM 527 O ALA A 83 8.387 -25.766 -20.395 1.00 14.22 O ATOM 528 CB ALA A 83 10.236 -22.998 -19.724 1.00 34.22 C ATOM 0 H ALA A 83 8.479 -21.522 -20.617 1.00 22.03 H new ATOM 0 HA ALA A 83 9.623 -23.930 -21.548 1.00 12.22 H new ATOM 0 HB1 ALA A 83 10.868 -23.830 -19.414 1.00 34.22 H new ATOM 0 HB2 ALA A 83 10.843 -22.254 -20.240 1.00 34.22 H new ATOM 0 HB3 ALA A 83 9.776 -22.546 -18.846 1.00 34.22 H new ATOM 534 N SER A 84 7.595 -24.234 -18.949 1.00 72.32 N ATOM 535 CA SER A 84 6.776 -25.190 -18.214 1.00 44.33 C ATOM 536 C SER A 84 5.408 -25.352 -18.869 1.00 12.43 C ATOM 537 O SER A 84 4.462 -25.834 -18.249 1.00 63.40 O ATOM 538 CB SER A 84 6.607 -24.739 -16.761 1.00 14.11 C ATOM 539 OG SER A 84 6.793 -25.821 -15.866 1.00 53.33 O ATOM 0 H SER A 84 7.543 -23.277 -18.599 1.00 72.32 H new ATOM 0 HA SER A 84 7.285 -26.154 -18.232 1.00 44.33 H new ATOM 0 HB2 SER A 84 7.324 -23.950 -16.536 1.00 14.11 H new ATOM 0 HB3 SER A 84 5.613 -24.315 -16.622 1.00 14.11 H new ATOM 0 HG SER A 84 6.681 -25.506 -14.945 1.00 53.33 H new ATOM 545 N GLY A 85 5.312 -24.943 -20.132 1.00 50.03 N ATOM 546 CA GLY A 85 4.057 -25.050 -20.853 1.00 74.04 C ATOM 547 C GLY A 85 2.853 -24.847 -19.954 1.00 52.42 C ATOM 548 O GLY A 85 2.038 -25.753 -19.783 1.00 62.41 O ATOM 0 H GLY A 85 6.081 -24.540 -20.668 1.00 50.03 H new ATOM 0 HA2 GLY A 85 4.037 -24.311 -21.654 1.00 74.04 H new ATOM 0 HA3 GLY A 85 3.994 -26.031 -21.323 1.00 74.04 H new ATOM 552 N MET A 86 2.742 -23.655 -19.376 1.00 34.54 N ATOM 553 CA MET A 86 1.629 -23.336 -18.489 1.00 13.24 C ATOM 554 C MET A 86 1.392 -24.463 -17.489 1.00 52.21 C ATOM 555 O MET A 86 0.250 -24.797 -17.176 1.00 42.24 O ATOM 556 CB MET A 86 0.357 -23.085 -19.303 1.00 51.13 C ATOM 557 CG MET A 86 -0.172 -24.327 -20.002 1.00 30.02 C ATOM 558 SD MET A 86 -1.882 -24.144 -20.543 1.00 53.03 S ATOM 559 CE MET A 86 -1.664 -24.007 -22.315 1.00 45.25 C ATOM 0 H MET A 86 3.409 -22.894 -19.506 1.00 34.54 H new ATOM 0 HA MET A 86 1.883 -22.431 -17.937 1.00 13.24 H new ATOM 0 HB2 MET A 86 -0.416 -22.693 -18.642 1.00 51.13 H new ATOM 0 HB3 MET A 86 0.559 -22.316 -20.049 1.00 51.13 H new ATOM 0 HG2 MET A 86 0.456 -24.549 -20.865 1.00 30.02 H new ATOM 0 HG3 MET A 86 -0.098 -25.179 -19.326 1.00 30.02 H new ATOM 0 HE1 MET A 86 -2.636 -23.888 -22.793 1.00 45.25 H new ATOM 0 HE2 MET A 86 -1.041 -23.141 -22.539 1.00 45.25 H new ATOM 0 HE3 MET A 86 -1.182 -24.908 -22.693 1.00 45.25 H new ATOM 569 N GLN A 87 2.479 -25.044 -16.989 1.00 41.51 N ATOM 570 CA GLN A 87 2.388 -26.133 -16.025 1.00 40.04 C ATOM 571 C GLN A 87 1.667 -25.680 -14.759 1.00 23.31 C ATOM 572 O GLN A 87 1.053 -24.614 -14.730 1.00 74.24 O ATOM 573 CB GLN A 87 3.784 -26.649 -15.674 1.00 51.30 C ATOM 574 CG GLN A 87 4.002 -28.110 -16.037 1.00 3.43 C ATOM 575 CD GLN A 87 3.756 -28.388 -17.507 1.00 4.24 C ATOM 576 OE1 GLN A 87 2.611 -28.467 -17.952 1.00 2.32 O ATOM 577 NE2 GLN A 87 4.832 -28.538 -18.270 1.00 53.13 N ATOM 0 H GLN A 87 3.432 -24.778 -17.236 1.00 41.51 H new ATOM 0 HA GLN A 87 1.814 -26.940 -16.479 1.00 40.04 H new ATOM 0 HB2 GLN A 87 4.527 -26.040 -16.189 1.00 51.30 H new ATOM 0 HB3 GLN A 87 3.952 -26.520 -14.605 1.00 51.30 H new ATOM 0 HG2 GLN A 87 5.023 -28.395 -15.783 1.00 3.43 H new ATOM 0 HG3 GLN A 87 3.338 -28.733 -15.437 1.00 3.43 H new ATOM 0 HE21 GLN A 87 5.763 -28.464 -17.859 1.00 53.13 H new ATOM 0 HE22 GLN A 87 4.728 -28.727 -19.267 1.00 53.13 H new ATOM 586 N CYS A 88 1.745 -26.498 -13.715 1.00 12.41 N ATOM 587 CA CYS A 88 1.099 -26.184 -12.446 1.00 24.20 C ATOM 588 C CYS A 88 2.015 -26.518 -11.273 1.00 10.21 C ATOM 589 O CYS A 88 1.773 -27.455 -10.511 1.00 45.32 O ATOM 590 CB CYS A 88 -0.217 -26.951 -12.316 1.00 52.14 C ATOM 591 SG CYS A 88 -1.677 -25.888 -12.079 1.00 5.41 S ATOM 0 H CYS A 88 2.250 -27.384 -13.723 1.00 12.41 H new ATOM 0 HA CYS A 88 0.890 -25.114 -12.427 1.00 24.20 H new ATOM 0 HB2 CYS A 88 -0.363 -27.556 -13.211 1.00 52.14 H new ATOM 0 HB3 CYS A 88 -0.142 -27.640 -11.475 1.00 52.14 H new ATOM 596 N PRO A 89 3.093 -25.736 -11.121 1.00 55.04 N ATOM 597 CA PRO A 89 4.067 -25.928 -10.042 1.00 1.44 C ATOM 598 C PRO A 89 3.494 -25.572 -8.674 1.00 12.10 C ATOM 599 O PRO A 89 3.741 -26.267 -7.687 1.00 54.21 O ATOM 600 CB PRO A 89 5.202 -24.971 -10.412 1.00 11.11 C ATOM 601 CG PRO A 89 4.552 -23.915 -11.239 1.00 42.22 C ATOM 602 CD PRO A 89 3.445 -24.600 -11.991 1.00 62.02 C ATOM 0 HA PRO A 89 4.380 -26.969 -9.957 1.00 1.44 H new ATOM 0 HB2 PRO A 89 5.668 -24.547 -9.523 1.00 11.11 H new ATOM 0 HB3 PRO A 89 5.986 -25.483 -10.969 1.00 11.11 H new ATOM 0 HG2 PRO A 89 4.160 -23.114 -10.612 1.00 42.22 H new ATOM 0 HG3 PRO A 89 5.267 -23.461 -11.925 1.00 42.22 H new ATOM 0 HD2 PRO A 89 2.595 -23.936 -12.148 1.00 62.02 H new ATOM 0 HD3 PRO A 89 3.774 -24.934 -12.975 1.00 62.02 H new ATOM 610 N ILE A 90 2.730 -24.486 -8.622 1.00 11.12 N ATOM 611 CA ILE A 90 2.121 -24.040 -7.375 1.00 5.13 C ATOM 612 C ILE A 90 1.079 -25.039 -6.884 1.00 44.54 C ATOM 613 O ILE A 90 0.656 -24.993 -5.728 1.00 34.43 O ATOM 614 CB ILE A 90 1.457 -22.660 -7.535 1.00 4.42 C ATOM 615 CG1 ILE A 90 2.372 -21.718 -8.320 1.00 63.44 C ATOM 616 CG2 ILE A 90 1.124 -22.071 -6.173 1.00 32.34 C ATOM 617 CD1 ILE A 90 3.764 -21.604 -7.738 1.00 22.01 C ATOM 0 H ILE A 90 2.518 -23.899 -9.429 1.00 11.12 H new ATOM 0 HA ILE A 90 2.923 -23.965 -6.641 1.00 5.13 H new ATOM 0 HB ILE A 90 0.528 -22.782 -8.092 1.00 4.42 H new ATOM 0 HG12 ILE A 90 2.445 -22.069 -9.349 1.00 63.44 H new ATOM 0 HG13 ILE A 90 1.918 -20.727 -8.353 1.00 63.44 H new ATOM 0 HG21 ILE A 90 0.655 -21.096 -6.303 1.00 32.34 H new ATOM 0 HG22 ILE A 90 0.439 -22.736 -5.647 1.00 32.34 H new ATOM 0 HG23 ILE A 90 2.039 -21.959 -5.591 1.00 32.34 H new ATOM 0 HD11 ILE A 90 4.357 -20.920 -8.345 1.00 22.01 H new ATOM 0 HD12 ILE A 90 3.702 -21.223 -6.718 1.00 22.01 H new ATOM 0 HD13 ILE A 90 4.237 -22.586 -7.731 1.00 22.01 H new ATOM 629 N CYS A 91 0.671 -25.943 -7.767 1.00 70.22 N ATOM 630 CA CYS A 91 -0.320 -26.956 -7.424 1.00 71.14 C ATOM 631 C CYS A 91 0.295 -28.048 -6.557 1.00 25.43 C ATOM 632 O CYS A 91 -0.400 -28.950 -6.091 1.00 73.44 O ATOM 633 CB CYS A 91 -0.913 -27.571 -8.693 1.00 11.22 C ATOM 634 SG CYS A 91 -2.691 -27.247 -8.917 1.00 42.40 S ATOM 0 H CYS A 91 1.012 -25.995 -8.727 1.00 70.22 H new ATOM 0 HA CYS A 91 -1.115 -26.472 -6.857 1.00 71.14 H new ATOM 0 HB2 CYS A 91 -0.373 -27.185 -9.557 1.00 11.22 H new ATOM 0 HB3 CYS A 91 -0.751 -28.649 -8.671 1.00 11.22 H new ATOM 0 HG CYS A 91 -2.860 -26.414 -9.901 1.00 42.40 H new ATOM 639 N GLN A 92 1.605 -27.959 -6.342 1.00 5.34 N ATOM 640 CA GLN A 92 2.314 -28.940 -5.531 1.00 75.44 C ATOM 641 C GLN A 92 1.730 -29.008 -4.124 1.00 11.14 C ATOM 642 O GLN A 92 1.698 -30.071 -3.505 1.00 3.33 O ATOM 643 CB GLN A 92 3.803 -28.594 -5.460 1.00 20.43 C ATOM 644 CG GLN A 92 4.567 -28.935 -6.730 1.00 20.42 C ATOM 645 CD GLN A 92 5.202 -30.310 -6.678 1.00 10.20 C ATOM 646 OE1 GLN A 92 5.470 -30.842 -5.599 1.00 32.34 O ATOM 647 NE2 GLN A 92 5.445 -30.895 -7.845 1.00 72.25 N ATOM 0 H GLN A 92 2.195 -27.217 -6.719 1.00 5.34 H new ATOM 0 HA GLN A 92 2.196 -29.916 -6.002 1.00 75.44 H new ATOM 0 HB2 GLN A 92 3.911 -27.529 -5.256 1.00 20.43 H new ATOM 0 HB3 GLN A 92 4.252 -29.126 -4.622 1.00 20.43 H new ATOM 0 HG2 GLN A 92 3.889 -28.884 -7.582 1.00 20.42 H new ATOM 0 HG3 GLN A 92 5.342 -28.187 -6.895 1.00 20.42 H new ATOM 0 HE21 GLN A 92 5.207 -30.418 -8.714 1.00 72.25 H new ATOM 0 HE22 GLN A 92 5.870 -31.822 -7.872 1.00 72.25 H new ATOM 656 N ALA A 93 1.268 -27.866 -3.624 1.00 72.13 N ATOM 657 CA ALA A 93 0.683 -27.796 -2.291 1.00 63.31 C ATOM 658 C ALA A 93 -0.550 -26.899 -2.278 1.00 11.30 C ATOM 659 O ALA A 93 -0.708 -26.009 -3.113 1.00 21.23 O ATOM 660 CB ALA A 93 1.712 -27.295 -1.288 1.00 33.02 C ATOM 0 H ALA A 93 1.288 -26.977 -4.123 1.00 72.13 H new ATOM 0 HA ALA A 93 0.372 -28.801 -2.005 1.00 63.31 H new ATOM 0 HB1 ALA A 93 1.261 -27.248 -0.297 1.00 33.02 H new ATOM 0 HB2 ALA A 93 2.562 -27.977 -1.268 1.00 33.02 H new ATOM 0 HB3 ALA A 93 2.051 -26.301 -1.580 1.00 33.02 H new ATOM 666 N PRO A 94 -1.447 -27.140 -1.311 1.00 43.43 N ATOM 667 CA PRO A 94 -2.683 -26.364 -1.167 1.00 23.44 C ATOM 668 C PRO A 94 -2.420 -24.934 -0.705 1.00 64.23 C ATOM 669 O PRO A 94 -2.850 -24.532 0.376 1.00 52.23 O ATOM 670 CB PRO A 94 -3.464 -27.135 -0.100 1.00 62.23 C ATOM 671 CG PRO A 94 -2.422 -27.849 0.689 1.00 63.34 C ATOM 672 CD PRO A 94 -1.324 -28.185 -0.282 1.00 65.42 C ATOM 0 HA PRO A 94 -3.213 -26.264 -2.114 1.00 23.44 H new ATOM 0 HB2 PRO A 94 -4.045 -26.461 0.530 1.00 62.23 H new ATOM 0 HB3 PRO A 94 -4.167 -27.835 -0.552 1.00 62.23 H new ATOM 0 HG2 PRO A 94 -2.048 -27.222 1.499 1.00 63.34 H new ATOM 0 HG3 PRO A 94 -2.829 -28.751 1.146 1.00 63.34 H new ATOM 0 HD2 PRO A 94 -0.345 -28.165 0.196 1.00 65.42 H new ATOM 0 HD3 PRO A 94 -1.452 -29.182 -0.704 1.00 65.42 H new ATOM 680 N TRP A 95 -1.710 -24.172 -1.530 1.00 53.35 N ATOM 681 CA TRP A 95 -1.390 -22.787 -1.204 1.00 41.42 C ATOM 682 C TRP A 95 -2.630 -21.904 -1.304 1.00 62.21 C ATOM 683 O TRP A 95 -3.624 -22.258 -1.937 1.00 71.12 O ATOM 684 CB TRP A 95 -0.298 -22.261 -2.138 1.00 72.32 C ATOM 685 CG TRP A 95 -0.832 -21.445 -3.276 1.00 21.22 C ATOM 686 CD1 TRP A 95 -1.693 -21.863 -4.250 1.00 30.40 C ATOM 687 CD2 TRP A 95 -0.537 -20.074 -3.558 1.00 13.22 C ATOM 688 NE1 TRP A 95 -1.952 -20.832 -5.122 1.00 12.54 N ATOM 689 CE2 TRP A 95 -1.256 -19.724 -4.719 1.00 15.03 C ATOM 690 CE3 TRP A 95 0.261 -19.106 -2.944 1.00 44.22 C ATOM 691 CZ2 TRP A 95 -1.196 -18.449 -5.275 1.00 61.32 C ATOM 692 CZ3 TRP A 95 0.319 -17.840 -3.496 1.00 43.35 C ATOM 693 CH2 TRP A 95 -0.406 -17.521 -4.652 1.00 62.41 C ATOM 0 H TRP A 95 -1.346 -24.489 -2.428 1.00 53.35 H new ATOM 0 HA TRP A 95 -1.026 -22.756 -0.177 1.00 41.42 H new ATOM 0 HB2 TRP A 95 0.401 -21.655 -1.562 1.00 72.32 H new ATOM 0 HB3 TRP A 95 0.265 -23.104 -2.538 1.00 72.32 H new ATOM 0 HD1 TRP A 95 -2.109 -22.857 -4.324 1.00 30.40 H new ATOM 0 HE1 TRP A 95 -2.563 -20.884 -5.937 1.00 12.54 H new ATOM 0 HE3 TRP A 95 0.823 -19.343 -2.053 1.00 44.22 H new ATOM 0 HZ2 TRP A 95 -1.753 -18.201 -6.166 1.00 61.32 H new ATOM 0 HZ3 TRP A 95 0.933 -17.084 -3.029 1.00 43.35 H new ATOM 0 HH2 TRP A 95 -0.340 -16.523 -5.059 1.00 62.41 H new ATOM 704 N PRO A 96 -2.570 -20.725 -0.666 1.00 64.33 N ATOM 705 CA PRO A 96 -3.680 -19.767 -0.669 1.00 11.30 C ATOM 706 C PRO A 96 -3.889 -19.128 -2.037 1.00 51.53 C ATOM 707 O PRO A 96 -2.989 -18.483 -2.576 1.00 74.21 O ATOM 708 CB PRO A 96 -3.243 -18.715 0.353 1.00 34.20 C ATOM 709 CG PRO A 96 -1.756 -18.795 0.367 1.00 51.40 C ATOM 710 CD PRO A 96 -1.416 -20.238 0.108 1.00 62.54 C ATOM 0 HA PRO A 96 -4.631 -20.243 -0.430 1.00 11.30 H new ATOM 0 HB2 PRO A 96 -3.583 -17.720 0.067 1.00 34.20 H new ATOM 0 HB3 PRO A 96 -3.660 -18.923 1.338 1.00 34.20 H new ATOM 0 HG2 PRO A 96 -1.323 -18.149 -0.397 1.00 51.40 H new ATOM 0 HG3 PRO A 96 -1.357 -18.466 1.326 1.00 51.40 H new ATOM 0 HD2 PRO A 96 -0.486 -20.338 -0.451 1.00 62.54 H new ATOM 0 HD3 PRO A 96 -1.291 -20.795 1.037 1.00 62.54 H new ATOM 718 N LEU A 97 -5.082 -19.307 -2.593 1.00 30.41 N ATOM 719 CA LEU A 97 -5.410 -18.747 -3.899 1.00 23.23 C ATOM 720 C LEU A 97 -6.366 -17.566 -3.760 1.00 11.21 C ATOM 721 O LEU A 97 -6.700 -17.151 -2.651 1.00 20.41 O ATOM 722 CB LEU A 97 -6.032 -19.818 -4.795 1.00 73.34 C ATOM 723 CG LEU A 97 -6.909 -20.855 -4.091 1.00 51.52 C ATOM 724 CD1 LEU A 97 -8.092 -21.237 -4.967 1.00 75.41 C ATOM 725 CD2 LEU A 97 -6.091 -22.088 -3.730 1.00 64.53 C ATOM 0 H LEU A 97 -5.839 -19.836 -2.159 1.00 30.41 H new ATOM 0 HA LEU A 97 -4.486 -18.392 -4.356 1.00 23.23 H new ATOM 0 HB2 LEU A 97 -6.632 -19.322 -5.558 1.00 73.34 H new ATOM 0 HB3 LEU A 97 -5.228 -20.342 -5.312 1.00 73.34 H new ATOM 0 HG LEU A 97 -7.292 -20.414 -3.171 1.00 51.52 H new ATOM 0 HD11 LEU A 97 -8.704 -21.976 -4.450 1.00 75.41 H new ATOM 0 HD12 LEU A 97 -8.691 -20.351 -5.176 1.00 75.41 H new ATOM 0 HD13 LEU A 97 -7.729 -21.659 -5.904 1.00 75.41 H new ATOM 0 HD21 LEU A 97 -6.731 -22.815 -3.230 1.00 64.53 H new ATOM 0 HD22 LEU A 97 -5.679 -22.530 -4.637 1.00 64.53 H new ATOM 0 HD23 LEU A 97 -5.277 -21.802 -3.064 1.00 64.53 H new ATOM 737 N GLY A 98 -6.804 -17.030 -4.895 1.00 31.13 N ATOM 738 CA GLY A 98 -7.720 -15.903 -4.878 1.00 1.22 C ATOM 739 C GLY A 98 -6.998 -14.570 -4.894 1.00 45.10 C ATOM 740 O GLY A 98 -6.941 -13.876 -3.880 1.00 31.54 O ATOM 0 H GLY A 98 -6.542 -17.355 -5.825 1.00 31.13 H new ATOM 0 HA2 GLY A 98 -8.383 -15.964 -5.741 1.00 1.22 H new ATOM 0 HA3 GLY A 98 -8.348 -15.962 -3.989 1.00 1.22 H new ATOM 744 N ALA A 99 -6.445 -14.212 -6.048 1.00 1.33 N ATOM 745 CA ALA A 99 -5.724 -12.954 -6.193 1.00 0.13 C ATOM 746 C ALA A 99 -5.331 -12.710 -7.645 1.00 52.12 C ATOM 747 O ALA A 99 -4.153 -12.539 -7.958 1.00 4.21 O ATOM 748 CB ALA A 99 -4.492 -12.947 -5.302 1.00 5.24 C ATOM 0 H ALA A 99 -6.483 -14.776 -6.897 1.00 1.33 H new ATOM 0 HA ALA A 99 -6.387 -12.146 -5.884 1.00 0.13 H new ATOM 0 HB1 ALA A 99 -3.963 -12.001 -5.420 1.00 5.24 H new ATOM 0 HB2 ALA A 99 -4.795 -13.066 -4.262 1.00 5.24 H new ATOM 0 HB3 ALA A 99 -3.834 -13.769 -5.584 1.00 5.24 H new ATOM 754 N ASP A 100 -6.324 -12.695 -8.528 1.00 73.42 N ATOM 755 CA ASP A 100 -6.081 -12.471 -9.948 1.00 42.41 C ATOM 756 C ASP A 100 -5.564 -11.057 -10.195 1.00 33.33 C ATOM 757 O ASP A 100 -6.344 -10.121 -10.373 1.00 21.43 O ATOM 758 CB ASP A 100 -7.362 -12.706 -10.749 1.00 5.23 C ATOM 759 CG ASP A 100 -7.137 -12.602 -12.246 1.00 31.30 C ATOM 760 OD1 ASP A 100 -6.716 -11.522 -12.709 1.00 54.40 O1- ATOM 761 OD2 ASP A 100 -7.381 -13.602 -12.952 1.00 41.45 O ATOM 0 H ASP A 100 -7.305 -12.835 -8.285 1.00 73.42 H new ATOM 0 HA ASP A 100 -5.320 -13.179 -10.277 1.00 42.41 H new ATOM 0 HB2 ASP A 100 -7.759 -13.693 -10.512 1.00 5.23 H new ATOM 0 HB3 ASP A 100 -8.115 -11.978 -10.446 1.00 5.23 H new ATOM 766 N THR A 101 -4.242 -10.909 -10.203 1.00 34.51 N ATOM 767 CA THR A 101 -3.621 -9.610 -10.425 1.00 51.20 C ATOM 768 C THR A 101 -2.354 -9.742 -11.262 1.00 23.01 C ATOM 769 O THR A 101 -1.237 -9.570 -10.774 1.00 33.00 O ATOM 770 CB THR A 101 -3.272 -8.918 -9.093 1.00 43.01 C ATOM 771 OG1 THR A 101 -4.110 -9.421 -8.046 1.00 71.21 O ATOM 772 CG2 THR A 101 -3.441 -7.410 -9.206 1.00 42.43 C ATOM 0 H THR A 101 -3.582 -11.673 -10.058 1.00 34.51 H new ATOM 0 HA THR A 101 -4.348 -9.001 -10.963 1.00 51.20 H new ATOM 0 HB THR A 101 -2.230 -9.134 -8.858 1.00 43.01 H new ATOM 0 HG1 THR A 101 -3.881 -8.978 -7.202 1.00 71.21 H new ATOM 0 HG21 THR A 101 -3.189 -6.943 -8.254 1.00 42.43 H new ATOM 0 HG22 THR A 101 -2.780 -7.027 -9.984 1.00 42.43 H new ATOM 0 HG23 THR A 101 -4.475 -7.178 -9.461 1.00 42.43 H new ATOM 780 N PRO A 102 -2.528 -10.055 -12.555 1.00 13.22 N ATOM 781 CA PRO A 102 -1.410 -10.217 -13.488 1.00 51.34 C ATOM 782 C PRO A 102 -0.720 -8.894 -13.801 1.00 42.24 C ATOM 783 O PRO A 102 -1.321 -7.826 -13.683 1.00 13.42 O ATOM 784 CB PRO A 102 -2.075 -10.783 -14.746 1.00 24.43 C ATOM 785 CG PRO A 102 -3.488 -10.317 -14.669 1.00 30.13 C ATOM 786 CD PRO A 102 -3.831 -10.275 -13.206 1.00 62.43 C ATOM 0 HA PRO A 102 -0.628 -10.856 -13.078 1.00 51.34 H new ATOM 0 HB2 PRO A 102 -1.587 -10.419 -15.650 1.00 24.43 H new ATOM 0 HB3 PRO A 102 -2.018 -11.871 -14.769 1.00 24.43 H new ATOM 0 HG2 PRO A 102 -3.600 -9.333 -15.124 1.00 30.13 H new ATOM 0 HG3 PRO A 102 -4.152 -10.994 -15.206 1.00 30.13 H new ATOM 0 HD2 PRO A 102 -4.533 -9.472 -12.981 1.00 62.43 H new ATOM 0 HD3 PRO A 102 -4.293 -11.205 -12.875 1.00 62.43 H new ATOM 794 N ALA A 103 0.546 -8.971 -14.199 1.00 73.33 N ATOM 795 CA ALA A 103 1.317 -7.779 -14.531 1.00 24.32 C ATOM 796 C ALA A 103 0.868 -7.188 -15.863 1.00 64.31 C ATOM 797 O ALA A 103 1.287 -7.642 -16.928 1.00 53.04 O ATOM 798 CB ALA A 103 2.803 -8.105 -14.570 1.00 0.53 C ATOM 0 H ALA A 103 1.059 -9.847 -14.299 1.00 73.33 H new ATOM 0 HA ALA A 103 1.140 -7.034 -13.755 1.00 24.32 H new ATOM 0 HB1 ALA A 103 3.366 -7.206 -14.819 1.00 0.53 H new ATOM 0 HB2 ALA A 103 3.120 -8.473 -13.595 1.00 0.53 H new ATOM 0 HB3 ALA A 103 2.988 -8.870 -15.324 1.00 0.53 H new ATOM 804 N LEU A 104 0.013 -6.173 -15.796 1.00 61.25 N ATOM 805 CA LEU A 104 -0.494 -5.520 -16.998 1.00 74.14 C ATOM 806 C LEU A 104 -1.073 -6.542 -17.970 1.00 73.01 C ATOM 807 O LEU A 104 -0.951 -6.359 -19.181 1.00 2.04 O ATOM 808 CB LEU A 104 0.622 -4.726 -17.680 1.00 44.12 C ATOM 809 CG LEU A 104 1.028 -3.418 -16.999 1.00 22.34 C ATOM 810 CD1 LEU A 104 2.117 -3.668 -15.969 1.00 12.14 C ATOM 811 CD2 LEU A 104 1.491 -2.401 -18.032 1.00 2.41 C ATOM 0 H LEU A 104 -0.343 -5.785 -14.923 1.00 61.25 H new ATOM 0 HA LEU A 104 -1.290 -4.836 -16.702 1.00 74.14 H new ATOM 0 HB2 LEU A 104 1.503 -5.364 -17.751 1.00 44.12 H new ATOM 0 HB3 LEU A 104 0.309 -4.500 -18.699 1.00 44.12 H new ATOM 0 HG LEU A 104 0.157 -3.013 -16.484 1.00 22.34 H new ATOM 0 HD11 LEU A 104 2.393 -2.726 -15.495 1.00 12.14 H new ATOM 0 HD12 LEU A 104 1.750 -4.361 -15.212 1.00 12.14 H new ATOM 0 HD13 LEU A 104 2.991 -4.097 -16.460 1.00 12.14 H new ATOM 0 HD21 LEU A 104 1.776 -1.476 -17.530 1.00 2.41 H new ATOM 0 HD22 LEU A 104 2.349 -2.798 -18.575 1.00 2.41 H new ATOM 0 HD23 LEU A 104 0.680 -2.199 -18.732 1.00 2.41 H new TER 823 LEU A 104 HETATM 824 ZN ZN A 201 8.402 -19.006 -13.170 1.00 73.43 ZN HETATM 825 ZN ZN A 202 -2.835 -25.958 -10.151 1.00 64.31 ZN