USER MOD reduce.3.24.130724 H: found=0, std=0, add=403, rem=0, adj=8 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 : +bothHN:sc= -4.22 K(o=-3.9,f=-12!) USER MOD Set 1.2: A 91 CYS SG : rot 106:sc= 0.324 USER MOD Single : A 53 GLN :FLIP amide:sc= -0.0865 F(o=-0.59,f=-0.086) USER MOD Single : A 58 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 59 GLN : amide:sc= -1.74 K(o=-1.7,f=-6.4!) USER MOD Single : A 61 GLN : amide:sc= 0 X(o=0,f=-0.0018) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 75 THR OG1 : rot -158:sc= 0.52 USER MOD Single : A 78 SER OG : rot 180:sc= -0.321 USER MOD Single : A 84 SER OG : rot 103:sc= 0.317 USER MOD Single : A 86 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 87 GLN : amide:sc= -0.136 K(o=-0.14,f=-1.1) USER MOD Single : A 92 GLN : amide:sc= -0.319 K(o=-0.32,f=-1) USER MOD Single : A 101 THR OG1 : rot 180:sc= 0.0935 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 49 2.411 5.377 -4.354 1.00 45.45 N ATOM 2 CA GLU A 49 3.555 5.534 -5.245 1.00 4.12 C ATOM 3 C GLU A 49 4.570 4.415 -5.029 1.00 25.31 C ATOM 4 O GLU A 49 5.276 4.390 -4.021 1.00 33.43 O ATOM 5 CB GLU A 49 4.223 6.893 -5.019 1.00 74.54 C ATOM 6 CG GLU A 49 3.305 8.074 -5.288 1.00 62.20 C ATOM 7 CD GLU A 49 3.783 9.348 -4.619 1.00 60.33 C ATOM 8 OE1 GLU A 49 3.931 9.347 -3.379 1.00 53.02 O ATOM 9 OE2 GLU A 49 4.010 10.346 -5.335 1.00 73.44 O1- ATOM 0 HA GLU A 49 3.193 5.481 -6.272 1.00 4.12 H new ATOM 0 HB2 GLU A 49 4.579 6.947 -3.990 1.00 74.54 H new ATOM 0 HB3 GLU A 49 5.099 6.970 -5.664 1.00 74.54 H new ATOM 0 HG2 GLU A 49 3.234 8.237 -6.363 1.00 62.20 H new ATOM 0 HG3 GLU A 49 2.301 7.837 -4.935 1.00 62.20 H new ATOM 16 N GLU A 50 4.636 3.492 -5.983 1.00 33.43 N ATOM 17 CA GLU A 50 5.563 2.369 -5.896 1.00 35.32 C ATOM 18 C GLU A 50 6.657 2.484 -6.953 1.00 61.31 C ATOM 19 O GLU A 50 6.517 3.221 -7.928 1.00 72.51 O ATOM 20 CB GLU A 50 4.813 1.046 -6.064 1.00 31.31 C ATOM 21 CG GLU A 50 5.472 -0.122 -5.348 1.00 53.12 C ATOM 22 CD GLU A 50 5.686 0.146 -3.871 1.00 21.52 C ATOM 23 OE1 GLU A 50 4.689 0.395 -3.162 1.00 73.31 O1- ATOM 24 OE2 GLU A 50 6.852 0.106 -3.425 1.00 32.43 O ATOM 0 H GLU A 50 4.059 3.499 -6.824 1.00 33.43 H new ATOM 0 HA GLU A 50 6.030 2.391 -4.911 1.00 35.32 H new ATOM 0 HB2 GLU A 50 3.796 1.164 -5.689 1.00 31.31 H new ATOM 0 HB3 GLU A 50 4.736 0.814 -7.126 1.00 31.31 H new ATOM 0 HG2 GLU A 50 4.854 -1.012 -5.466 1.00 53.12 H new ATOM 0 HG3 GLU A 50 6.432 -0.336 -5.818 1.00 53.12 H new ATOM 31 N GLU A 51 7.747 1.751 -6.751 1.00 23.12 N ATOM 32 CA GLU A 51 8.866 1.772 -7.685 1.00 22.02 C ATOM 33 C GLU A 51 8.423 1.321 -9.074 1.00 64.32 C ATOM 34 O GLU A 51 8.714 1.977 -10.074 1.00 52.54 O ATOM 35 CB GLU A 51 9.998 0.873 -7.182 1.00 33.41 C ATOM 36 CG GLU A 51 10.967 1.578 -6.249 1.00 42.33 C ATOM 37 CD GLU A 51 12.135 0.700 -5.847 1.00 71.44 C ATOM 38 OE1 GLU A 51 11.981 -0.540 -5.877 1.00 1.32 O ATOM 39 OE2 GLU A 51 13.201 1.250 -5.503 1.00 24.13 O1- ATOM 0 H GLU A 51 7.879 1.135 -5.949 1.00 23.12 H new ATOM 0 HA GLU A 51 9.230 2.797 -7.753 1.00 22.02 H new ATOM 0 HB2 GLU A 51 9.567 0.016 -6.664 1.00 33.41 H new ATOM 0 HB3 GLU A 51 10.549 0.484 -8.038 1.00 33.41 H new ATOM 0 HG2 GLU A 51 11.344 2.477 -6.736 1.00 42.33 H new ATOM 0 HG3 GLU A 51 10.434 1.900 -5.354 1.00 42.33 H new ATOM 46 N PHE A 52 7.718 0.196 -9.127 1.00 61.42 N ATOM 47 CA PHE A 52 7.236 -0.345 -10.393 1.00 64.25 C ATOM 48 C PHE A 52 6.268 -1.501 -10.158 1.00 10.24 C ATOM 49 O PHE A 52 6.586 -2.453 -9.444 1.00 53.32 O ATOM 50 CB PHE A 52 8.411 -0.816 -11.252 1.00 1.22 C ATOM 51 CG PHE A 52 8.192 -0.626 -12.726 1.00 32.03 C ATOM 52 CD1 PHE A 52 8.217 0.642 -13.285 1.00 35.34 C ATOM 53 CD2 PHE A 52 7.960 -1.713 -13.551 1.00 32.31 C ATOM 54 CE1 PHE A 52 8.015 0.819 -14.640 1.00 55.52 C ATOM 55 CE2 PHE A 52 7.757 -1.542 -14.908 1.00 50.31 C ATOM 56 CZ PHE A 52 7.785 -0.273 -15.453 1.00 21.13 C ATOM 0 H PHE A 52 7.468 -0.359 -8.309 1.00 61.42 H new ATOM 0 HA PHE A 52 6.706 0.449 -10.919 1.00 64.25 H new ATOM 0 HB2 PHE A 52 9.309 -0.274 -10.954 1.00 1.22 H new ATOM 0 HB3 PHE A 52 8.595 -1.872 -11.054 1.00 1.22 H new ATOM 0 HD1 PHE A 52 8.396 1.501 -12.655 1.00 35.34 H new ATOM 0 HD2 PHE A 52 7.937 -2.707 -13.130 1.00 32.31 H new ATOM 0 HE1 PHE A 52 8.037 1.812 -15.064 1.00 55.52 H new ATOM 0 HE2 PHE A 52 7.577 -2.399 -15.540 1.00 50.31 H new ATOM 0 HZ PHE A 52 7.627 -0.135 -16.513 1.00 21.13 H new ATOM 66 N GLN A 53 5.088 -1.410 -10.761 1.00 43.11 N ATOM 67 CA GLN A 53 4.073 -2.447 -10.615 1.00 43.03 C ATOM 68 C GLN A 53 4.537 -3.755 -11.249 1.00 43.43 C ATOM 69 O GLN A 53 4.562 -3.889 -12.473 1.00 34.32 O ATOM 70 CB GLN A 53 2.757 -1.996 -11.254 1.00 5.23 C ATOM 71 CG GLN A 53 1.679 -3.066 -11.242 1.00 34.41 C ATOM 72 CD GLN A 53 0.302 -2.503 -10.949 1.00 13.14 C ATOM 73 OE1 GLN A 53 -0.055 -1.423 -11.633 1.00 35.22 O flip ATOM 74 NE2 GLN A 53 -0.434 -3.033 -10.116 1.00 62.23 N flip ATOM 0 H GLN A 53 4.811 -0.629 -11.355 1.00 43.11 H new ATOM 0 HA GLN A 53 3.913 -2.616 -9.550 1.00 43.03 H new ATOM 0 HB2 GLN A 53 2.390 -1.115 -10.727 1.00 5.23 H new ATOM 0 HB3 GLN A 53 2.947 -1.695 -12.284 1.00 5.23 H new ATOM 0 HG2 GLN A 53 1.663 -3.571 -12.208 1.00 34.41 H new ATOM 0 HG3 GLN A 53 1.927 -3.818 -10.493 1.00 34.41 H new ATOM 0 HE21 GLN A 53 -0.120 -3.863 -9.612 1.00 62.23 H new ATOM 0 HE22 GLN A 53 -1.358 -2.642 -9.930 1.00 62.23 H new ATOM 83 N PHE A 54 4.906 -4.716 -10.408 1.00 52.13 N ATOM 84 CA PHE A 54 5.370 -6.012 -10.886 1.00 61.12 C ATOM 85 C PHE A 54 5.069 -7.107 -9.867 1.00 13.15 C ATOM 86 O PHE A 54 4.967 -6.844 -8.668 1.00 11.13 O ATOM 87 CB PHE A 54 6.873 -5.966 -11.172 1.00 13.23 C ATOM 88 CG PHE A 54 7.722 -6.164 -9.949 1.00 31.01 C ATOM 89 CD1 PHE A 54 7.486 -5.428 -8.799 1.00 5.15 C ATOM 90 CD2 PHE A 54 8.756 -7.086 -9.950 1.00 60.11 C ATOM 91 CE1 PHE A 54 8.267 -5.608 -7.673 1.00 75.03 C ATOM 92 CE2 PHE A 54 9.540 -7.271 -8.826 1.00 51.12 C ATOM 93 CZ PHE A 54 9.294 -6.532 -7.686 1.00 40.15 C ATOM 0 H PHE A 54 4.892 -4.621 -9.393 1.00 52.13 H new ATOM 0 HA PHE A 54 4.838 -6.242 -11.809 1.00 61.12 H new ATOM 0 HB2 PHE A 54 7.119 -6.735 -11.904 1.00 13.23 H new ATOM 0 HB3 PHE A 54 7.120 -5.005 -11.624 1.00 13.23 H new ATOM 0 HD1 PHE A 54 6.683 -4.706 -8.782 1.00 5.15 H new ATOM 0 HD2 PHE A 54 8.952 -7.667 -10.839 1.00 60.11 H new ATOM 0 HE1 PHE A 54 8.075 -5.027 -6.783 1.00 75.03 H new ATOM 0 HE2 PHE A 54 10.344 -7.992 -8.840 1.00 51.12 H new ATOM 0 HZ PHE A 54 9.903 -6.676 -6.806 1.00 40.15 H new ATOM 103 N LEU A 55 4.927 -8.336 -10.351 1.00 74.24 N ATOM 104 CA LEU A 55 4.636 -9.472 -9.484 1.00 4.23 C ATOM 105 C LEU A 55 5.888 -10.311 -9.249 1.00 10.01 C ATOM 106 O LEU A 55 6.997 -9.898 -9.587 1.00 42.40 O ATOM 107 CB LEU A 55 3.535 -10.339 -10.098 1.00 1.13 C ATOM 108 CG LEU A 55 2.328 -9.590 -10.664 1.00 43.14 C ATOM 109 CD1 LEU A 55 1.583 -10.460 -11.665 1.00 14.41 C ATOM 110 CD2 LEU A 55 1.400 -9.148 -9.542 1.00 71.20 C ATOM 0 H LEU A 55 5.009 -8.571 -11.340 1.00 74.24 H new ATOM 0 HA LEU A 55 4.293 -9.087 -8.524 1.00 4.23 H new ATOM 0 HB2 LEU A 55 3.974 -10.936 -10.897 1.00 1.13 H new ATOM 0 HB3 LEU A 55 3.181 -11.035 -9.337 1.00 1.13 H new ATOM 0 HG LEU A 55 2.686 -8.700 -11.182 1.00 43.14 H new ATOM 0 HD11 LEU A 55 0.727 -9.911 -12.058 1.00 14.41 H new ATOM 0 HD12 LEU A 55 2.251 -10.725 -12.484 1.00 14.41 H new ATOM 0 HD13 LEU A 55 1.236 -11.368 -11.171 1.00 14.41 H new ATOM 0 HD21 LEU A 55 0.547 -8.617 -9.964 1.00 71.20 H new ATOM 0 HD22 LEU A 55 1.048 -10.023 -8.995 1.00 71.20 H new ATOM 0 HD23 LEU A 55 1.939 -8.488 -8.863 1.00 71.20 H new ATOM 122 N ARG A 56 5.701 -11.492 -8.668 1.00 24.35 N ATOM 123 CA ARG A 56 6.816 -12.389 -8.388 1.00 61.30 C ATOM 124 C ARG A 56 6.387 -13.848 -8.524 1.00 71.11 C ATOM 125 O ARG A 56 5.536 -14.329 -7.775 1.00 4.14 O ATOM 126 CB ARG A 56 7.362 -12.137 -6.982 1.00 14.31 C ATOM 127 CG ARG A 56 8.677 -12.845 -6.702 1.00 32.41 C ATOM 128 CD ARG A 56 8.500 -13.973 -5.697 1.00 53.43 C ATOM 129 NE ARG A 56 7.936 -13.499 -4.436 1.00 64.23 N ATOM 130 CZ ARG A 56 7.760 -14.274 -3.371 1.00 63.05 C ATOM 131 NH1 ARG A 56 8.102 -15.554 -3.417 1.00 24.41 N1+ ATOM 132 NH2 ARG A 56 7.241 -13.769 -2.260 1.00 64.12 N ATOM 0 H ARG A 56 4.789 -11.849 -8.382 1.00 24.35 H new ATOM 0 HA ARG A 56 7.602 -12.189 -9.116 1.00 61.30 H new ATOM 0 HB2 ARG A 56 7.500 -11.065 -6.842 1.00 14.31 H new ATOM 0 HB3 ARG A 56 6.622 -12.462 -6.251 1.00 14.31 H new ATOM 0 HG2 ARG A 56 9.081 -13.245 -7.632 1.00 32.41 H new ATOM 0 HG3 ARG A 56 9.404 -12.128 -6.321 1.00 32.41 H new ATOM 0 HD2 ARG A 56 7.849 -14.737 -6.121 1.00 53.43 H new ATOM 0 HD3 ARG A 56 9.464 -14.445 -5.508 1.00 53.43 H new ATOM 0 HE ARG A 56 7.662 -12.519 -4.369 1.00 64.23 H new ATOM 0 HH11 ARG A 56 8.501 -15.945 -4.271 1.00 24.41 H new ATOM 0 HH12 ARG A 56 7.966 -16.148 -2.599 1.00 24.41 H new ATOM 0 HH21 ARG A 56 6.976 -12.785 -2.222 1.00 64.12 H new ATOM 0 HH22 ARG A 56 7.106 -14.365 -1.443 1.00 64.12 H new ATOM 146 N CYS A 57 6.980 -14.546 -9.486 1.00 62.33 N ATOM 147 CA CYS A 57 6.660 -15.948 -9.723 1.00 34.33 C ATOM 148 C CYS A 57 6.695 -16.742 -8.420 1.00 65.02 C ATOM 149 O CYS A 57 7.723 -16.801 -7.746 1.00 4.11 O ATOM 150 CB CYS A 57 7.640 -16.555 -10.729 1.00 41.30 C ATOM 151 SG CYS A 57 7.082 -18.130 -11.456 1.00 15.55 S ATOM 0 H CYS A 57 7.686 -14.163 -10.115 1.00 62.33 H new ATOM 0 HA CYS A 57 5.651 -15.999 -10.133 1.00 34.33 H new ATOM 0 HB2 CYS A 57 7.811 -15.837 -11.531 1.00 41.30 H new ATOM 0 HB3 CYS A 57 8.598 -16.715 -10.235 1.00 41.30 H new ATOM 156 N GLN A 58 5.564 -17.349 -8.073 1.00 25.22 N ATOM 157 CA GLN A 58 5.467 -18.138 -6.850 1.00 70.11 C ATOM 158 C GLN A 58 6.131 -19.499 -7.027 1.00 21.14 C ATOM 159 O GLN A 58 6.143 -20.318 -6.107 1.00 33.11 O ATOM 160 CB GLN A 58 4.001 -18.320 -6.452 1.00 41.02 C ATOM 161 CG GLN A 58 3.441 -17.160 -5.645 1.00 40.22 C ATOM 162 CD GLN A 58 3.466 -17.422 -4.152 1.00 44.21 C ATOM 163 OE1 GLN A 58 2.510 -17.953 -3.587 1.00 23.53 O ATOM 164 NE2 GLN A 58 4.564 -17.050 -3.504 1.00 1.01 N ATOM 0 H GLN A 58 4.704 -17.310 -8.620 1.00 25.22 H new ATOM 0 HA GLN A 58 5.988 -17.601 -6.057 1.00 70.11 H new ATOM 0 HB2 GLN A 58 3.402 -18.447 -7.353 1.00 41.02 H new ATOM 0 HB3 GLN A 58 3.902 -19.237 -5.871 1.00 41.02 H new ATOM 0 HG2 GLN A 58 4.017 -16.260 -5.862 1.00 40.22 H new ATOM 0 HG3 GLN A 58 2.415 -16.966 -5.959 1.00 40.22 H new ATOM 0 HE21 GLN A 58 5.333 -16.613 -4.012 1.00 1.01 H new ATOM 0 HE22 GLN A 58 4.638 -17.201 -2.498 1.00 1.01 H new ATOM 173 N GLN A 59 6.683 -19.734 -8.212 1.00 43.04 N ATOM 174 CA GLN A 59 7.348 -20.997 -8.508 1.00 24.04 C ATOM 175 C GLN A 59 8.826 -20.776 -8.811 1.00 44.04 C ATOM 176 O GLN A 59 9.636 -21.699 -8.715 1.00 22.05 O ATOM 177 CB GLN A 59 6.671 -21.689 -9.692 1.00 64.40 C ATOM 178 CG GLN A 59 7.391 -21.478 -11.015 1.00 15.35 C ATOM 179 CD GLN A 59 8.198 -22.688 -11.439 1.00 43.04 C ATOM 180 OE1 GLN A 59 7.653 -23.660 -11.962 1.00 74.12 O ATOM 181 NE2 GLN A 59 9.506 -22.635 -11.218 1.00 4.54 N ATOM 0 H GLN A 59 6.683 -19.066 -8.983 1.00 43.04 H new ATOM 0 HA GLN A 59 7.268 -21.636 -7.628 1.00 24.04 H new ATOM 0 HB2 GLN A 59 6.608 -22.758 -9.489 1.00 64.40 H new ATOM 0 HB3 GLN A 59 5.649 -21.320 -9.781 1.00 64.40 H new ATOM 0 HG2 GLN A 59 6.660 -21.244 -11.789 1.00 15.35 H new ATOM 0 HG3 GLN A 59 8.053 -20.616 -10.931 1.00 15.35 H new ATOM 0 HE21 GLN A 59 9.916 -21.809 -10.782 1.00 4.54 H new ATOM 0 HE22 GLN A 59 10.100 -23.420 -11.485 1.00 4.54 H new ATOM 190 N CYS A 60 9.173 -19.547 -9.179 1.00 15.41 N ATOM 191 CA CYS A 60 10.553 -19.203 -9.497 1.00 70.42 C ATOM 192 C CYS A 60 11.145 -18.284 -8.432 1.00 72.01 C ATOM 193 O CYS A 60 12.363 -18.165 -8.308 1.00 5.00 O ATOM 194 CB CYS A 60 10.630 -18.530 -10.868 1.00 0.52 C ATOM 195 SG CYS A 60 10.674 -19.695 -12.268 1.00 52.11 S ATOM 0 H CYS A 60 8.516 -18.772 -9.264 1.00 15.41 H new ATOM 0 HA CYS A 60 11.135 -20.125 -9.519 1.00 70.42 H new ATOM 0 HB2 CYS A 60 9.770 -17.870 -10.985 1.00 0.52 H new ATOM 0 HB3 CYS A 60 11.521 -17.903 -10.903 1.00 0.52 H new ATOM 200 N GLN A 61 10.271 -17.637 -7.666 1.00 43.51 N ATOM 201 CA GLN A 61 10.707 -16.727 -6.613 1.00 23.21 C ATOM 202 C GLN A 61 11.586 -15.617 -7.181 1.00 22.32 C ATOM 203 O GLN A 61 12.557 -15.198 -6.551 1.00 51.33 O ATOM 204 CB GLN A 61 11.470 -17.496 -5.532 1.00 12.53 C ATOM 205 CG GLN A 61 10.792 -18.790 -5.111 1.00 42.55 C ATOM 206 CD GLN A 61 11.600 -19.566 -4.090 1.00 71.22 C ATOM 207 OE1 GLN A 61 11.988 -19.031 -3.052 1.00 34.55 O ATOM 208 NE2 GLN A 61 11.857 -20.836 -4.381 1.00 31.52 N ATOM 0 H GLN A 61 9.259 -17.726 -7.755 1.00 43.51 H new ATOM 0 HA GLN A 61 9.821 -16.272 -6.170 1.00 23.21 H new ATOM 0 HB2 GLN A 61 12.471 -17.723 -5.898 1.00 12.53 H new ATOM 0 HB3 GLN A 61 11.588 -16.856 -4.657 1.00 12.53 H new ATOM 0 HG2 GLN A 61 9.810 -18.563 -4.695 1.00 42.55 H new ATOM 0 HG3 GLN A 61 10.630 -19.413 -5.990 1.00 42.55 H new ATOM 0 HE21 GLN A 61 11.515 -21.238 -5.254 1.00 31.52 H new ATOM 0 HE22 GLN A 61 12.396 -21.409 -3.732 1.00 31.52 H new ATOM 217 N ALA A 62 11.239 -15.147 -8.375 1.00 1.04 N ATOM 218 CA ALA A 62 11.996 -14.085 -9.026 1.00 52.20 C ATOM 219 C ALA A 62 11.070 -13.129 -9.770 1.00 32.12 C ATOM 220 O ALA A 62 9.851 -13.304 -9.768 1.00 64.33 O ATOM 221 CB ALA A 62 13.023 -14.677 -9.980 1.00 0.43 C ATOM 0 H ALA A 62 10.439 -15.485 -8.910 1.00 1.04 H new ATOM 0 HA ALA A 62 12.517 -13.519 -8.254 1.00 52.20 H new ATOM 0 HB1 ALA A 62 13.581 -13.872 -10.459 1.00 0.43 H new ATOM 0 HB2 ALA A 62 13.711 -15.315 -9.424 1.00 0.43 H new ATOM 0 HB3 ALA A 62 12.514 -15.269 -10.741 1.00 0.43 H new ATOM 227 N GLU A 63 11.655 -12.117 -10.404 1.00 25.35 N ATOM 228 CA GLU A 63 10.881 -11.134 -11.149 1.00 45.24 C ATOM 229 C GLU A 63 10.218 -11.772 -12.367 1.00 44.34 C ATOM 230 O GLU A 63 10.869 -12.463 -13.150 1.00 72.20 O ATOM 231 CB GLU A 63 11.778 -9.975 -11.593 1.00 30.13 C ATOM 232 CG GLU A 63 12.094 -8.990 -10.480 1.00 74.31 C ATOM 233 CD GLU A 63 13.503 -8.435 -10.574 1.00 74.53 C ATOM 234 OE1 GLU A 63 14.053 -8.404 -11.694 1.00 63.22 O ATOM 235 OE2 GLU A 63 14.053 -8.034 -9.528 1.00 64.40 O1- ATOM 0 H GLU A 63 12.662 -11.958 -10.416 1.00 25.35 H new ATOM 0 HA GLU A 63 10.101 -10.750 -10.491 1.00 45.24 H new ATOM 0 HB2 GLU A 63 12.711 -10.379 -11.986 1.00 30.13 H new ATOM 0 HB3 GLU A 63 11.292 -9.443 -12.411 1.00 30.13 H new ATOM 0 HG2 GLU A 63 11.380 -8.167 -10.515 1.00 74.31 H new ATOM 0 HG3 GLU A 63 11.965 -9.483 -9.516 1.00 74.31 H new ATOM 242 N ALA A 64 8.919 -11.535 -12.518 1.00 40.42 N ATOM 243 CA ALA A 64 8.168 -12.085 -13.640 1.00 71.12 C ATOM 244 C ALA A 64 7.813 -10.998 -14.649 1.00 63.30 C ATOM 245 O ALA A 64 7.002 -10.116 -14.368 1.00 74.24 O ATOM 246 CB ALA A 64 6.908 -12.778 -13.142 1.00 42.51 C ATOM 0 H ALA A 64 8.365 -10.966 -11.878 1.00 40.42 H new ATOM 0 HA ALA A 64 8.798 -12.818 -14.143 1.00 71.12 H new ATOM 0 HB1 ALA A 64 6.357 -13.184 -13.990 1.00 42.51 H new ATOM 0 HB2 ALA A 64 7.181 -13.588 -12.466 1.00 42.51 H new ATOM 0 HB3 ALA A 64 6.282 -12.059 -12.613 1.00 42.51 H new ATOM 252 N LYS A 65 8.427 -11.067 -15.826 1.00 4.23 N ATOM 253 CA LYS A 65 8.177 -10.089 -16.879 1.00 34.04 C ATOM 254 C LYS A 65 6.722 -10.139 -17.331 1.00 50.34 C ATOM 255 O LYS A 65 5.959 -9.199 -17.107 1.00 52.50 O ATOM 256 CB LYS A 65 9.103 -10.343 -18.070 1.00 33.11 C ATOM 257 CG LYS A 65 10.526 -9.864 -17.847 1.00 65.25 C ATOM 258 CD LYS A 65 11.530 -10.727 -18.594 1.00 72.22 C ATOM 259 CE LYS A 65 11.668 -12.100 -17.955 1.00 1.11 C ATOM 260 NZ LYS A 65 12.707 -12.925 -18.632 1.00 70.23 N1+ ATOM 0 H LYS A 65 9.102 -11.790 -16.075 1.00 4.23 H new ATOM 0 HA LYS A 65 8.380 -9.097 -16.476 1.00 34.04 H new ATOM 0 HB2 LYS A 65 9.118 -11.411 -18.286 1.00 33.11 H new ATOM 0 HB3 LYS A 65 8.695 -9.845 -18.950 1.00 33.11 H new ATOM 0 HG2 LYS A 65 10.618 -8.829 -18.177 1.00 65.25 H new ATOM 0 HG3 LYS A 65 10.753 -9.880 -16.781 1.00 65.25 H new ATOM 0 HD2 LYS A 65 11.216 -10.837 -19.632 1.00 72.22 H new ATOM 0 HD3 LYS A 65 12.500 -10.231 -18.606 1.00 72.22 H new ATOM 0 HE2 LYS A 65 11.924 -11.986 -16.902 1.00 1.11 H new ATOM 0 HE3 LYS A 65 10.710 -12.618 -17.996 1.00 1.11 H new ATOM 0 HZ1 LYS A 65 12.771 -13.853 -18.167 1.00 70.23 H new ATOM 0 HZ2 LYS A 65 12.450 -13.055 -19.631 1.00 70.23 H new ATOM 0 HZ3 LYS A 65 13.627 -12.443 -18.571 1.00 70.23 H new ATOM 274 N CYS A 66 6.343 -11.241 -17.970 1.00 10.10 N ATOM 275 CA CYS A 66 4.979 -11.414 -18.454 1.00 53.53 C ATOM 276 C CYS A 66 4.309 -12.606 -17.780 1.00 71.52 C ATOM 277 O CYS A 66 4.085 -13.652 -18.391 1.00 5.30 O ATOM 278 CB CYS A 66 4.974 -11.601 -19.972 1.00 13.31 C ATOM 279 SG CYS A 66 4.738 -10.070 -20.904 1.00 13.21 S ATOM 0 H CYS A 66 6.962 -12.028 -18.165 1.00 10.10 H new ATOM 0 HA CYS A 66 4.415 -10.515 -18.204 1.00 53.53 H new ATOM 0 HB2 CYS A 66 5.917 -12.056 -20.274 1.00 13.31 H new ATOM 0 HB3 CYS A 66 4.182 -12.301 -20.238 1.00 13.31 H new ATOM 0 HG CYS A 66 4.751 -10.331 -22.177 1.00 13.21 H new ATOM 285 N PRO A 67 3.981 -12.450 -16.489 1.00 71.22 N ATOM 286 CA PRO A 67 3.334 -13.504 -15.703 1.00 33.30 C ATOM 287 C PRO A 67 1.894 -13.751 -16.139 1.00 74.15 C ATOM 288 O PRO A 67 1.207 -12.838 -16.597 1.00 13.51 O ATOM 289 CB PRO A 67 3.373 -12.956 -14.274 1.00 32.03 C ATOM 290 CG PRO A 67 3.434 -11.477 -14.437 1.00 65.43 C ATOM 291 CD PRO A 67 4.218 -11.231 -15.697 1.00 74.22 C ATOM 0 HA PRO A 67 3.835 -14.465 -15.820 1.00 33.30 H new ATOM 0 HB2 PRO A 67 2.489 -13.256 -13.711 1.00 32.03 H new ATOM 0 HB3 PRO A 67 4.240 -13.330 -13.730 1.00 32.03 H new ATOM 0 HG2 PRO A 67 2.433 -11.051 -14.511 1.00 65.43 H new ATOM 0 HG3 PRO A 67 3.917 -11.009 -13.579 1.00 65.43 H new ATOM 0 HD2 PRO A 67 3.871 -10.339 -16.219 1.00 74.22 H new ATOM 0 HD3 PRO A 67 5.278 -11.087 -15.489 1.00 74.22 H new ATOM 299 N LYS A 68 1.441 -14.992 -15.995 1.00 51.51 N ATOM 300 CA LYS A 68 0.081 -15.359 -16.373 1.00 31.55 C ATOM 301 C LYS A 68 -0.660 -15.983 -15.194 1.00 71.35 C ATOM 302 O LYS A 68 -0.043 -16.513 -14.269 1.00 73.44 O ATOM 303 CB LYS A 68 0.103 -16.336 -17.550 1.00 23.44 C ATOM 304 CG LYS A 68 0.868 -15.818 -18.755 1.00 42.13 C ATOM 305 CD LYS A 68 0.369 -14.449 -19.187 1.00 1.12 C ATOM 306 CE LYS A 68 0.398 -14.296 -20.699 1.00 51.45 C ATOM 307 NZ LYS A 68 1.789 -14.192 -21.219 1.00 64.42 N1+ ATOM 0 H LYS A 68 1.996 -15.761 -15.619 1.00 51.51 H new ATOM 0 HA LYS A 68 -0.445 -14.452 -16.672 1.00 31.55 H new ATOM 0 HB2 LYS A 68 0.549 -17.275 -17.223 1.00 23.44 H new ATOM 0 HB3 LYS A 68 -0.922 -16.556 -17.848 1.00 23.44 H new ATOM 0 HG2 LYS A 68 1.930 -15.760 -18.515 1.00 42.13 H new ATOM 0 HG3 LYS A 68 0.766 -16.521 -19.582 1.00 42.13 H new ATOM 0 HD2 LYS A 68 -0.648 -14.301 -18.825 1.00 1.12 H new ATOM 0 HD3 LYS A 68 0.986 -13.675 -18.730 1.00 1.12 H new ATOM 0 HE2 LYS A 68 -0.099 -15.149 -21.160 1.00 51.45 H new ATOM 0 HE3 LYS A 68 -0.164 -13.407 -20.985 1.00 51.45 H new ATOM 0 HZ1 LYS A 68 1.766 -14.089 -22.254 1.00 64.42 H new ATOM 0 HZ2 LYS A 68 2.256 -13.363 -20.799 1.00 64.42 H new ATOM 0 HZ3 LYS A 68 2.318 -15.051 -20.968 1.00 64.42 H new ATOM 321 N LEU A 69 -1.987 -15.918 -15.235 1.00 30.23 N ATOM 322 CA LEU A 69 -2.813 -16.479 -14.171 1.00 41.12 C ATOM 323 C LEU A 69 -3.342 -17.856 -14.560 1.00 43.35 C ATOM 324 O LEU A 69 -4.389 -17.973 -15.197 1.00 31.31 O ATOM 325 CB LEU A 69 -3.981 -15.542 -13.859 1.00 22.32 C ATOM 326 CG LEU A 69 -3.979 -14.909 -12.467 1.00 3.12 C ATOM 327 CD1 LEU A 69 -5.209 -14.035 -12.276 1.00 31.44 C ATOM 328 CD2 LEU A 69 -3.914 -15.984 -11.392 1.00 10.23 C ATOM 0 H LEU A 69 -2.513 -15.483 -15.993 1.00 30.23 H new ATOM 0 HA LEU A 69 -2.192 -16.587 -13.281 1.00 41.12 H new ATOM 0 HB2 LEU A 69 -3.988 -14.743 -14.600 1.00 22.32 H new ATOM 0 HB3 LEU A 69 -4.910 -16.098 -13.982 1.00 22.32 H new ATOM 0 HG LEU A 69 -3.094 -14.279 -12.377 1.00 3.12 H new ATOM 0 HD11 LEU A 69 -5.190 -13.593 -11.280 1.00 31.44 H new ATOM 0 HD12 LEU A 69 -5.212 -13.243 -13.024 1.00 31.44 H new ATOM 0 HD13 LEU A 69 -6.107 -14.642 -12.387 1.00 31.44 H new ATOM 0 HD21 LEU A 69 -3.913 -15.515 -10.408 1.00 10.23 H new ATOM 0 HD22 LEU A 69 -4.780 -16.640 -11.481 1.00 10.23 H new ATOM 0 HD23 LEU A 69 -3.002 -16.568 -11.516 1.00 10.23 H new ATOM 340 N LEU A 70 -2.611 -18.896 -14.173 1.00 51.33 N ATOM 341 CA LEU A 70 -3.007 -20.266 -14.480 1.00 14.55 C ATOM 342 C LEU A 70 -4.478 -20.495 -14.147 1.00 40.42 C ATOM 343 O LEU A 70 -5.103 -19.724 -13.418 1.00 5.25 O ATOM 344 CB LEU A 70 -2.136 -21.255 -13.701 1.00 71.05 C ATOM 345 CG LEU A 70 -0.788 -21.603 -14.333 1.00 2.00 C ATOM 346 CD1 LEU A 70 0.045 -22.447 -13.381 1.00 60.31 C ATOM 347 CD2 LEU A 70 -0.990 -22.329 -15.655 1.00 51.35 C ATOM 0 H LEU A 70 -1.741 -18.817 -13.646 1.00 51.33 H new ATOM 0 HA LEU A 70 -2.866 -20.429 -15.548 1.00 14.55 H new ATOM 0 HB2 LEU A 70 -1.954 -20.844 -12.708 1.00 71.05 H new ATOM 0 HB3 LEU A 70 -2.701 -22.178 -13.566 1.00 71.05 H new ATOM 0 HG LEU A 70 -0.250 -20.676 -14.530 1.00 2.00 H new ATOM 0 HD11 LEU A 70 1.001 -22.685 -13.847 1.00 60.31 H new ATOM 0 HD12 LEU A 70 0.219 -21.891 -12.460 1.00 60.31 H new ATOM 0 HD13 LEU A 70 -0.487 -23.370 -13.153 1.00 60.31 H new ATOM 0 HD21 LEU A 70 -0.020 -22.569 -16.090 1.00 51.35 H new ATOM 0 HD22 LEU A 70 -1.548 -23.249 -15.483 1.00 51.35 H new ATOM 0 HD23 LEU A 70 -1.547 -21.690 -16.340 1.00 51.35 H new ATOM 359 N PRO A 71 -5.046 -21.581 -14.691 1.00 63.23 N ATOM 360 CA PRO A 71 -6.449 -21.939 -14.465 1.00 55.22 C ATOM 361 C PRO A 71 -6.706 -22.401 -13.035 1.00 61.51 C ATOM 362 O PRO A 71 -7.848 -22.641 -12.645 1.00 35.51 O ATOM 363 CB PRO A 71 -6.687 -23.086 -15.449 1.00 23.24 C ATOM 364 CG PRO A 71 -5.338 -23.683 -15.667 1.00 53.10 C ATOM 365 CD PRO A 71 -4.361 -22.543 -15.571 1.00 73.50 C ATOM 0 HA PRO A 71 -7.115 -21.089 -14.613 1.00 55.22 H new ATOM 0 HB2 PRO A 71 -7.383 -23.819 -15.042 1.00 23.24 H new ATOM 0 HB3 PRO A 71 -7.116 -22.724 -16.383 1.00 23.24 H new ATOM 0 HG2 PRO A 71 -5.123 -24.446 -14.918 1.00 53.10 H new ATOM 0 HG3 PRO A 71 -5.278 -24.167 -16.642 1.00 53.10 H new ATOM 0 HD2 PRO A 71 -3.408 -22.865 -15.151 1.00 73.50 H new ATOM 0 HD3 PRO A 71 -4.149 -22.112 -16.549 1.00 73.50 H new ATOM 373 N CYS A 72 -5.636 -22.524 -12.256 1.00 71.12 N ATOM 374 CA CYS A 72 -5.744 -22.957 -10.869 1.00 70.55 C ATOM 375 C CYS A 72 -5.567 -21.780 -9.915 1.00 51.15 C ATOM 376 O CYS A 72 -5.353 -21.965 -8.716 1.00 41.54 O ATOM 377 CB CYS A 72 -4.701 -24.035 -10.567 1.00 4.52 C ATOM 378 SG CYS A 72 -5.041 -25.642 -11.354 1.00 21.22 S ATOM 0 H CYS A 72 -4.683 -22.329 -12.563 1.00 71.12 H new ATOM 0 HA CYS A 72 -6.740 -23.373 -10.721 1.00 70.55 H new ATOM 0 HB2 CYS A 72 -3.724 -23.682 -10.895 1.00 4.52 H new ATOM 0 HB3 CYS A 72 -4.643 -24.176 -9.488 1.00 4.52 H new ATOM 383 N LEU A 73 -5.657 -20.570 -10.455 1.00 61.02 N ATOM 384 CA LEU A 73 -5.508 -19.361 -9.654 1.00 5.33 C ATOM 385 C LEU A 73 -4.073 -19.212 -9.155 1.00 73.21 C ATOM 386 O LEU A 73 -3.835 -18.691 -8.064 1.00 64.43 O ATOM 387 CB LEU A 73 -6.472 -19.390 -8.466 1.00 41.20 C ATOM 388 CG LEU A 73 -7.901 -19.836 -8.774 1.00 34.52 C ATOM 389 CD1 LEU A 73 -8.838 -19.446 -7.641 1.00 33.02 C ATOM 390 CD2 LEU A 73 -8.375 -19.238 -10.091 1.00 34.11 C ATOM 0 H LEU A 73 -5.833 -20.400 -11.445 1.00 61.02 H new ATOM 0 HA LEU A 73 -5.745 -18.505 -10.286 1.00 5.33 H new ATOM 0 HB2 LEU A 73 -6.061 -20.054 -7.706 1.00 41.20 H new ATOM 0 HB3 LEU A 73 -6.510 -18.392 -8.030 1.00 41.20 H new ATOM 0 HG LEU A 73 -7.910 -20.922 -8.868 1.00 34.52 H new ATOM 0 HD11 LEU A 73 -9.851 -19.772 -7.878 1.00 33.02 H new ATOM 0 HD12 LEU A 73 -8.510 -19.923 -6.717 1.00 33.02 H new ATOM 0 HD13 LEU A 73 -8.825 -18.363 -7.515 1.00 33.02 H new ATOM 0 HD21 LEU A 73 -9.394 -19.567 -10.294 1.00 34.11 H new ATOM 0 HD22 LEU A 73 -8.350 -18.150 -10.026 1.00 34.11 H new ATOM 0 HD23 LEU A 73 -7.720 -19.568 -10.897 1.00 34.11 H new ATOM 402 N HIS A 74 -3.122 -19.672 -9.961 1.00 41.20 N ATOM 403 CA HIS A 74 -1.710 -19.587 -9.602 1.00 74.33 C ATOM 404 C HIS A 74 -1.043 -18.404 -10.297 1.00 0.23 C ATOM 405 O HIS A 74 -1.595 -17.829 -11.236 1.00 25.31 O ATOM 406 CB HIS A 74 -0.990 -20.884 -9.974 1.00 25.42 C ATOM 407 CG HIS A 74 -1.606 -22.107 -9.367 1.00 44.20 C ATOM 408 ND1 HIS A 74 -2.483 -22.059 -8.305 1.00 75.22 N ATOM 409 CD2 HIS A 74 -1.467 -23.416 -9.680 1.00 64.53 C ATOM 410 CE1 HIS A 74 -2.857 -23.286 -7.991 1.00 34.21 C ATOM 411 NE2 HIS A 74 -2.255 -24.128 -8.811 1.00 21.42 N ATOM 0 H HIS A 74 -3.302 -20.107 -10.866 1.00 41.20 H new ATOM 0 HA HIS A 74 -1.642 -19.438 -8.524 1.00 74.33 H new ATOM 0 HB2 HIS A 74 -0.986 -20.989 -11.059 1.00 25.42 H new ATOM 0 HB3 HIS A 74 0.051 -20.816 -9.657 1.00 25.42 H new ATOM 0 HD1 HIS A 74 -2.794 -21.209 -7.835 1.00 75.22 H new ATOM 0 HD2 HIS A 74 -0.851 -23.824 -10.467 1.00 64.53 H new ATOM 0 HE1 HIS A 74 -3.539 -23.555 -7.198 1.00 34.21 H new ATOM 0 HE2 HIS A 74 -2.359 -25.143 -8.800 1.00 21.42 H new ATOM 419 N THR A 75 0.147 -18.043 -9.828 1.00 23.04 N ATOM 420 CA THR A 75 0.889 -16.927 -10.401 1.00 52.33 C ATOM 421 C THR A 75 2.265 -17.371 -10.885 1.00 74.21 C ATOM 422 O THR A 75 3.173 -17.594 -10.083 1.00 70.44 O ATOM 423 CB THR A 75 1.060 -15.783 -9.383 1.00 73.33 C ATOM 424 OG1 THR A 75 -0.220 -15.377 -8.883 1.00 31.31 O ATOM 425 CG2 THR A 75 1.761 -14.593 -10.019 1.00 64.42 C ATOM 0 H THR A 75 0.618 -18.508 -9.052 1.00 23.04 H new ATOM 0 HA THR A 75 0.308 -16.565 -11.249 1.00 52.33 H new ATOM 0 HB THR A 75 1.673 -16.148 -8.559 1.00 73.33 H new ATOM 0 HG1 THR A 75 -0.159 -14.465 -8.529 1.00 31.31 H new ATOM 0 HG21 THR A 75 1.870 -13.798 -9.281 1.00 64.42 H new ATOM 0 HG22 THR A 75 2.746 -14.897 -10.373 1.00 64.42 H new ATOM 0 HG23 THR A 75 1.170 -14.229 -10.859 1.00 64.42 H new ATOM 433 N LEU A 76 2.413 -17.496 -12.199 1.00 34.40 N ATOM 434 CA LEU A 76 3.679 -17.914 -12.790 1.00 40.21 C ATOM 435 C LEU A 76 4.245 -16.821 -13.690 1.00 5.30 C ATOM 436 O LEU A 76 3.581 -15.822 -13.965 1.00 51.52 O ATOM 437 CB LEU A 76 3.491 -19.204 -13.590 1.00 12.24 C ATOM 438 CG LEU A 76 4.026 -20.481 -12.941 1.00 11.34 C ATOM 439 CD1 LEU A 76 3.262 -20.790 -11.663 1.00 21.43 C ATOM 440 CD2 LEU A 76 3.941 -21.649 -13.913 1.00 14.23 C ATOM 0 H LEU A 76 1.672 -17.314 -12.876 1.00 34.40 H new ATOM 0 HA LEU A 76 4.387 -18.097 -11.981 1.00 40.21 H new ATOM 0 HB2 LEU A 76 2.426 -19.337 -13.782 1.00 12.24 H new ATOM 0 HB3 LEU A 76 3.977 -19.081 -14.558 1.00 12.24 H new ATOM 0 HG LEU A 76 5.074 -20.325 -12.684 1.00 11.34 H new ATOM 0 HD11 LEU A 76 3.656 -21.702 -11.215 1.00 21.43 H new ATOM 0 HD12 LEU A 76 3.376 -19.963 -10.962 1.00 21.43 H new ATOM 0 HD13 LEU A 76 2.206 -20.927 -11.895 1.00 21.43 H new ATOM 0 HD21 LEU A 76 4.326 -22.549 -13.434 1.00 14.23 H new ATOM 0 HD22 LEU A 76 2.902 -21.807 -14.202 1.00 14.23 H new ATOM 0 HD23 LEU A 76 4.534 -21.428 -14.800 1.00 14.23 H new ATOM 452 N CYS A 77 5.477 -17.019 -14.149 1.00 43.15 N ATOM 453 CA CYS A 77 6.133 -16.052 -15.021 1.00 32.23 C ATOM 454 C CYS A 77 6.031 -16.480 -16.483 1.00 12.03 C ATOM 455 O CYS A 77 5.712 -17.631 -16.782 1.00 5.32 O ATOM 456 CB CYS A 77 7.603 -15.894 -14.626 1.00 61.44 C ATOM 457 SG CYS A 77 8.583 -17.422 -14.782 1.00 71.55 S ATOM 0 H CYS A 77 6.041 -17.841 -13.931 1.00 43.15 H new ATOM 0 HA CYS A 77 5.627 -15.094 -14.905 1.00 32.23 H new ATOM 0 HB2 CYS A 77 8.054 -15.121 -15.248 1.00 61.44 H new ATOM 0 HB3 CYS A 77 7.656 -15.545 -13.595 1.00 61.44 H new ATOM 462 N SER A 78 6.303 -15.545 -17.388 1.00 13.25 N ATOM 463 CA SER A 78 6.238 -15.823 -18.817 1.00 42.21 C ATOM 464 C SER A 78 7.066 -17.055 -19.169 1.00 53.44 C ATOM 465 O SER A 78 6.554 -18.018 -19.738 1.00 25.10 O ATOM 466 CB SER A 78 6.734 -14.616 -19.615 1.00 42.13 C ATOM 467 OG SER A 78 8.132 -14.443 -19.464 1.00 0.33 O ATOM 0 H SER A 78 6.570 -14.588 -17.156 1.00 13.25 H new ATOM 0 HA SER A 78 5.198 -16.020 -19.077 1.00 42.21 H new ATOM 0 HB2 SER A 78 6.493 -14.750 -20.670 1.00 42.13 H new ATOM 0 HB3 SER A 78 6.215 -13.717 -19.281 1.00 42.13 H new ATOM 0 HG SER A 78 8.424 -13.666 -19.985 1.00 0.33 H new ATOM 473 N GLY A 79 8.350 -17.016 -18.826 1.00 14.42 N ATOM 474 CA GLY A 79 9.228 -18.134 -19.113 1.00 2.33 C ATOM 475 C GLY A 79 8.675 -19.452 -18.608 1.00 40.01 C ATOM 476 O GLY A 79 8.935 -20.506 -19.188 1.00 43.32 O ATOM 0 H GLY A 79 8.797 -16.230 -18.355 1.00 14.42 H new ATOM 0 HA2 GLY A 79 9.388 -18.199 -20.189 1.00 2.33 H new ATOM 0 HA3 GLY A 79 10.201 -17.954 -18.657 1.00 2.33 H new ATOM 480 N CYS A 80 7.909 -19.393 -17.524 1.00 74.13 N ATOM 481 CA CYS A 80 7.318 -20.591 -16.939 1.00 55.40 C ATOM 482 C CYS A 80 6.180 -21.117 -17.810 1.00 11.24 C ATOM 483 O CYS A 80 5.956 -22.324 -17.895 1.00 73.32 O ATOM 484 CB CYS A 80 6.802 -20.295 -15.530 1.00 40.43 C ATOM 485 SG CYS A 80 7.927 -20.826 -14.199 1.00 1.33 S ATOM 0 H CYS A 80 7.683 -18.528 -17.033 1.00 74.13 H new ATOM 0 HA CYS A 80 8.092 -21.357 -16.881 1.00 55.40 H new ATOM 0 HB2 CYS A 80 6.626 -19.223 -15.437 1.00 40.43 H new ATOM 0 HB3 CYS A 80 5.839 -20.789 -15.396 1.00 40.43 H new ATOM 490 N LEU A 81 5.465 -20.201 -18.453 1.00 74.23 N ATOM 491 CA LEU A 81 4.349 -20.571 -19.319 1.00 33.24 C ATOM 492 C LEU A 81 4.845 -21.294 -20.566 1.00 53.02 C ATOM 493 O LEU A 81 4.261 -22.292 -20.989 1.00 11.11 O ATOM 494 CB LEU A 81 3.554 -19.327 -19.718 1.00 14.30 C ATOM 495 CG LEU A 81 2.335 -19.003 -18.853 1.00 2.33 C ATOM 496 CD1 LEU A 81 1.348 -20.160 -18.865 1.00 44.53 C ATOM 497 CD2 LEU A 81 2.763 -18.680 -17.429 1.00 1.22 C ATOM 0 H LEU A 81 5.637 -19.197 -18.392 1.00 74.23 H new ATOM 0 HA LEU A 81 3.699 -21.247 -18.764 1.00 33.24 H new ATOM 0 HB2 LEU A 81 4.226 -18.469 -19.699 1.00 14.30 H new ATOM 0 HB3 LEU A 81 3.221 -19.448 -20.749 1.00 14.30 H new ATOM 0 HG LEU A 81 1.840 -18.126 -19.271 1.00 2.33 H new ATOM 0 HD11 LEU A 81 0.488 -19.911 -18.244 1.00 44.53 H new ATOM 0 HD12 LEU A 81 1.017 -20.345 -19.887 1.00 44.53 H new ATOM 0 HD13 LEU A 81 1.831 -21.055 -18.473 1.00 44.53 H new ATOM 0 HD21 LEU A 81 1.883 -18.452 -16.827 1.00 1.22 H new ATOM 0 HD22 LEU A 81 3.282 -19.538 -17.002 1.00 1.22 H new ATOM 0 HD23 LEU A 81 3.431 -17.819 -17.436 1.00 1.22 H new ATOM 509 N GLU A 82 5.925 -20.785 -21.150 1.00 51.22 N ATOM 510 CA GLU A 82 6.498 -21.384 -22.349 1.00 5.33 C ATOM 511 C GLU A 82 7.325 -22.617 -21.998 1.00 72.53 C ATOM 512 O GLU A 82 7.162 -23.679 -22.600 1.00 64.12 O ATOM 513 CB GLU A 82 7.370 -20.366 -23.088 1.00 33.52 C ATOM 514 CG GLU A 82 7.380 -20.555 -24.595 1.00 42.42 C ATOM 515 CD GLU A 82 7.699 -19.273 -25.342 1.00 31.41 C ATOM 516 OE1 GLU A 82 8.828 -18.763 -25.190 1.00 32.33 O ATOM 517 OE2 GLU A 82 6.818 -18.782 -26.078 1.00 51.24 O1- ATOM 0 H GLU A 82 6.420 -19.960 -20.812 1.00 51.22 H new ATOM 0 HA GLU A 82 5.678 -21.690 -22.999 1.00 5.33 H new ATOM 0 HB2 GLU A 82 7.015 -19.361 -22.858 1.00 33.52 H new ATOM 0 HB3 GLU A 82 8.392 -20.436 -22.715 1.00 33.52 H new ATOM 0 HG2 GLU A 82 8.115 -21.316 -24.857 1.00 42.42 H new ATOM 0 HG3 GLU A 82 6.407 -20.927 -24.917 1.00 42.42 H new ATOM 524 N ALA A 83 8.213 -22.470 -21.021 1.00 22.03 N ATOM 525 CA ALA A 83 9.064 -23.571 -20.588 1.00 12.22 C ATOM 526 C ALA A 83 8.239 -24.691 -19.964 1.00 72.44 C ATOM 527 O ALA A 83 8.329 -25.847 -20.380 1.00 14.22 O ATOM 528 CB ALA A 83 10.112 -23.073 -19.603 1.00 34.22 C ATOM 0 H ALA A 83 8.362 -21.598 -20.514 1.00 22.03 H new ATOM 0 HA ALA A 83 9.569 -23.974 -21.466 1.00 12.22 H new ATOM 0 HB1 ALA A 83 10.740 -23.906 -19.288 1.00 34.22 H new ATOM 0 HB2 ALA A 83 10.730 -22.313 -20.082 1.00 34.22 H new ATOM 0 HB3 ALA A 83 9.617 -22.642 -18.732 1.00 34.22 H new ATOM 534 N SER A 84 7.435 -24.341 -18.965 1.00 72.32 N ATOM 535 CA SER A 84 6.595 -25.319 -18.281 1.00 44.33 C ATOM 536 C SER A 84 5.294 -25.546 -19.044 1.00 12.43 C ATOM 537 O SER A 84 4.340 -26.111 -18.511 1.00 63.40 O ATOM 538 CB SER A 84 6.291 -24.853 -16.857 1.00 14.11 C ATOM 539 OG SER A 84 7.277 -23.946 -16.395 1.00 53.33 O ATOM 0 H SER A 84 7.347 -23.388 -18.611 1.00 72.32 H new ATOM 0 HA SER A 84 7.139 -26.263 -18.238 1.00 44.33 H new ATOM 0 HB2 SER A 84 5.312 -24.375 -16.829 1.00 14.11 H new ATOM 0 HB3 SER A 84 6.245 -25.715 -16.191 1.00 14.11 H new ATOM 0 HG SER A 84 6.927 -23.032 -16.441 1.00 53.33 H new ATOM 545 N GLY A 85 5.263 -25.099 -20.296 1.00 50.03 N ATOM 546 CA GLY A 85 4.075 -25.262 -21.112 1.00 74.04 C ATOM 547 C GLY A 85 2.796 -25.073 -20.320 1.00 52.42 C ATOM 548 O GLY A 85 1.874 -25.883 -20.413 1.00 62.41 O ATOM 0 H GLY A 85 6.040 -24.627 -20.759 1.00 50.03 H new ATOM 0 HA2 GLY A 85 4.100 -24.544 -21.932 1.00 74.04 H new ATOM 0 HA3 GLY A 85 4.078 -26.256 -21.558 1.00 74.04 H new ATOM 552 N MET A 86 2.741 -24.000 -19.537 1.00 34.54 N ATOM 553 CA MET A 86 1.565 -23.709 -18.724 1.00 13.24 C ATOM 554 C MET A 86 1.366 -24.776 -17.653 1.00 52.21 C ATOM 555 O MET A 86 0.235 -25.125 -17.315 1.00 42.24 O ATOM 556 CB MET A 86 0.319 -23.616 -19.606 1.00 51.13 C ATOM 557 CG MET A 86 0.563 -22.912 -20.931 1.00 30.02 C ATOM 558 SD MET A 86 -0.903 -22.875 -21.979 1.00 53.03 S ATOM 559 CE MET A 86 -0.167 -22.568 -23.582 1.00 45.25 C ATOM 0 H MET A 86 3.495 -23.319 -19.448 1.00 34.54 H new ATOM 0 HA MET A 86 1.724 -22.750 -18.230 1.00 13.24 H new ATOM 0 HB2 MET A 86 -0.053 -24.622 -19.802 1.00 51.13 H new ATOM 0 HB3 MET A 86 -0.463 -23.087 -19.061 1.00 51.13 H new ATOM 0 HG2 MET A 86 0.894 -21.891 -20.740 1.00 30.02 H new ATOM 0 HG3 MET A 86 1.371 -23.415 -21.462 1.00 30.02 H new ATOM 0 HE1 MET A 86 -0.950 -22.518 -24.338 1.00 45.25 H new ATOM 0 HE2 MET A 86 0.375 -21.623 -23.558 1.00 45.25 H new ATOM 0 HE3 MET A 86 0.523 -23.376 -23.826 1.00 45.25 H new ATOM 569 N GLN A 87 2.471 -25.291 -17.123 1.00 41.51 N ATOM 570 CA GLN A 87 2.416 -26.319 -16.091 1.00 40.04 C ATOM 571 C GLN A 87 1.698 -25.805 -14.848 1.00 23.31 C ATOM 572 O GLN A 87 1.049 -24.760 -14.880 1.00 74.24 O ATOM 573 CB GLN A 87 3.828 -26.781 -15.726 1.00 51.30 C ATOM 574 CG GLN A 87 3.940 -28.281 -15.507 1.00 3.43 C ATOM 575 CD GLN A 87 4.447 -29.013 -16.734 1.00 4.24 C ATOM 576 OE1 GLN A 87 5.331 -28.528 -17.439 1.00 2.32 O ATOM 577 NE2 GLN A 87 3.889 -30.190 -16.993 1.00 53.13 N ATOM 0 H GLN A 87 3.415 -25.013 -17.391 1.00 41.51 H new ATOM 0 HA GLN A 87 1.856 -27.166 -16.487 1.00 40.04 H new ATOM 0 HB2 GLN A 87 4.514 -26.486 -16.520 1.00 51.30 H new ATOM 0 HB3 GLN A 87 4.147 -26.265 -14.820 1.00 51.30 H new ATOM 0 HG2 GLN A 87 4.612 -28.473 -14.670 1.00 3.43 H new ATOM 0 HG3 GLN A 87 2.964 -28.678 -15.229 1.00 3.43 H new ATOM 0 HE21 GLN A 87 3.159 -30.554 -16.381 1.00 53.13 H new ATOM 0 HE22 GLN A 87 4.191 -30.730 -17.804 1.00 53.13 H new ATOM 586 N CYS A 88 1.821 -26.546 -13.752 1.00 12.41 N ATOM 587 CA CYS A 88 1.183 -26.166 -12.496 1.00 24.20 C ATOM 588 C CYS A 88 2.087 -26.485 -11.309 1.00 10.21 C ATOM 589 O CYS A 88 1.830 -27.403 -10.529 1.00 45.32 O ATOM 590 CB CYS A 88 -0.155 -26.890 -12.340 1.00 52.14 C ATOM 591 SG CYS A 88 -1.598 -25.779 -12.270 1.00 5.41 S ATOM 0 H CYS A 88 2.356 -27.413 -13.708 1.00 12.41 H new ATOM 0 HA CYS A 88 1.006 -25.091 -12.518 1.00 24.20 H new ATOM 0 HB2 CYS A 88 -0.282 -27.581 -13.174 1.00 52.14 H new ATOM 0 HB3 CYS A 88 -0.127 -27.490 -11.430 1.00 52.14 H new ATOM 596 N PRO A 89 3.173 -25.709 -11.166 1.00 55.04 N ATOM 597 CA PRO A 89 4.136 -25.889 -10.077 1.00 1.44 C ATOM 598 C PRO A 89 3.558 -25.497 -8.721 1.00 12.10 C ATOM 599 O PRO A 89 3.762 -26.192 -7.725 1.00 54.21 O ATOM 600 CB PRO A 89 5.283 -24.950 -10.460 1.00 11.11 C ATOM 601 CG PRO A 89 4.649 -23.906 -11.313 1.00 42.22 C ATOM 602 CD PRO A 89 3.541 -24.596 -12.058 1.00 62.02 C ATOM 0 HA PRO A 89 4.437 -26.931 -9.967 1.00 1.44 H new ATOM 0 HB2 PRO A 89 5.747 -24.511 -9.577 1.00 11.11 H new ATOM 0 HB3 PRO A 89 6.066 -25.481 -11.001 1.00 11.11 H new ATOM 0 HG2 PRO A 89 4.261 -23.089 -10.705 1.00 42.22 H new ATOM 0 HG3 PRO A 89 5.373 -23.474 -12.003 1.00 42.22 H new ATOM 0 HD2 PRO A 89 2.699 -23.927 -12.235 1.00 62.02 H new ATOM 0 HD3 PRO A 89 3.874 -24.955 -13.032 1.00 62.02 H new ATOM 610 N ILE A 90 2.836 -24.382 -8.691 1.00 11.12 N ATOM 611 CA ILE A 90 2.227 -23.901 -7.457 1.00 5.13 C ATOM 612 C ILE A 90 1.210 -24.902 -6.918 1.00 44.54 C ATOM 613 O ILE A 90 0.811 -24.833 -5.756 1.00 34.43 O ATOM 614 CB ILE A 90 1.533 -22.542 -7.665 1.00 4.42 C ATOM 615 CG1 ILE A 90 2.454 -21.585 -8.425 1.00 63.44 C ATOM 616 CG2 ILE A 90 1.128 -21.943 -6.326 1.00 32.34 C ATOM 617 CD1 ILE A 90 3.809 -21.409 -7.778 1.00 22.01 C ATOM 0 H ILE A 90 2.659 -23.795 -9.506 1.00 11.12 H new ATOM 0 HA ILE A 90 3.033 -23.781 -6.733 1.00 5.13 H new ATOM 0 HB ILE A 90 0.632 -22.698 -8.259 1.00 4.42 H new ATOM 0 HG12 ILE A 90 2.591 -21.956 -9.441 1.00 63.44 H new ATOM 0 HG13 ILE A 90 1.969 -20.612 -8.503 1.00 63.44 H new ATOM 0 HG21 ILE A 90 0.639 -20.983 -6.490 1.00 32.34 H new ATOM 0 HG22 ILE A 90 0.440 -22.619 -5.818 1.00 32.34 H new ATOM 0 HG23 ILE A 90 2.015 -21.798 -5.709 1.00 32.34 H new ATOM 0 HD11 ILE A 90 4.408 -20.718 -8.371 1.00 22.01 H new ATOM 0 HD12 ILE A 90 3.683 -21.009 -6.772 1.00 22.01 H new ATOM 0 HD13 ILE A 90 4.314 -22.373 -7.724 1.00 22.01 H new ATOM 629 N CYS A 91 0.795 -25.831 -7.772 1.00 70.22 N ATOM 630 CA CYS A 91 -0.175 -26.848 -7.383 1.00 71.14 C ATOM 631 C CYS A 91 0.448 -27.855 -6.422 1.00 25.43 C ATOM 632 O CYS A 91 -0.244 -28.705 -5.863 1.00 73.44 O ATOM 633 CB CYS A 91 -0.710 -27.572 -8.621 1.00 11.22 C ATOM 634 SG CYS A 91 -2.504 -27.380 -8.876 1.00 42.40 S ATOM 0 H CYS A 91 1.115 -25.901 -8.738 1.00 70.22 H new ATOM 0 HA CYS A 91 -1.001 -26.351 -6.875 1.00 71.14 H new ATOM 0 HB2 CYS A 91 -0.187 -27.199 -9.501 1.00 11.22 H new ATOM 0 HB3 CYS A 91 -0.477 -28.634 -8.537 1.00 11.22 H new ATOM 0 HG CYS A 91 -2.717 -26.562 -9.863 1.00 42.40 H new ATOM 639 N GLN A 92 1.760 -27.752 -6.235 1.00 5.34 N ATOM 640 CA GLN A 92 2.478 -28.654 -5.341 1.00 75.44 C ATOM 641 C GLN A 92 2.164 -28.338 -3.883 1.00 11.14 C ATOM 642 O GLN A 92 2.008 -29.241 -3.061 1.00 3.33 O ATOM 643 CB GLN A 92 3.984 -28.556 -5.585 1.00 20.43 C ATOM 644 CG GLN A 92 4.469 -29.402 -6.751 1.00 20.42 C ATOM 645 CD GLN A 92 4.203 -30.881 -6.549 1.00 10.20 C ATOM 646 OE1 GLN A 92 4.120 -31.359 -5.418 1.00 32.34 O ATOM 647 NE2 GLN A 92 4.069 -31.614 -7.648 1.00 72.25 N ATOM 0 H GLN A 92 2.347 -27.053 -6.690 1.00 5.34 H new ATOM 0 HA GLN A 92 2.150 -29.672 -5.551 1.00 75.44 H new ATOM 0 HB2 GLN A 92 4.247 -27.514 -5.769 1.00 20.43 H new ATOM 0 HB3 GLN A 92 4.511 -28.862 -4.681 1.00 20.43 H new ATOM 0 HG2 GLN A 92 3.977 -29.070 -7.665 1.00 20.42 H new ATOM 0 HG3 GLN A 92 5.539 -29.245 -6.889 1.00 20.42 H new ATOM 0 HE21 GLN A 92 4.145 -31.176 -8.566 1.00 72.25 H new ATOM 0 HE22 GLN A 92 3.890 -32.615 -7.574 1.00 72.25 H new ATOM 656 N ALA A 93 2.074 -27.050 -3.567 1.00 72.13 N ATOM 657 CA ALA A 93 1.778 -26.615 -2.208 1.00 63.31 C ATOM 658 C ALA A 93 0.432 -25.901 -2.141 1.00 11.30 C ATOM 659 O ALA A 93 0.068 -25.127 -3.027 1.00 21.23 O ATOM 660 CB ALA A 93 2.885 -25.708 -1.691 1.00 33.02 C ATOM 0 H ALA A 93 2.202 -26.289 -4.235 1.00 72.13 H new ATOM 0 HA ALA A 93 1.722 -27.500 -1.574 1.00 63.31 H new ATOM 0 HB1 ALA A 93 2.651 -25.391 -0.675 1.00 33.02 H new ATOM 0 HB2 ALA A 93 3.830 -26.250 -1.693 1.00 33.02 H new ATOM 0 HB3 ALA A 93 2.968 -24.832 -2.335 1.00 33.02 H new ATOM 666 N PRO A 94 -0.326 -26.166 -1.066 1.00 43.43 N ATOM 667 CA PRO A 94 -1.644 -25.558 -0.859 1.00 23.44 C ATOM 668 C PRO A 94 -1.554 -24.068 -0.549 1.00 64.23 C ATOM 669 O PRO A 94 -2.022 -23.612 0.494 1.00 52.23 O ATOM 670 CB PRO A 94 -2.201 -26.322 0.346 1.00 62.23 C ATOM 671 CG PRO A 94 -0.996 -26.804 1.078 1.00 63.34 C ATOM 672 CD PRO A 94 0.044 -27.078 0.028 1.00 65.42 C ATOM 0 HA PRO A 94 -2.268 -25.625 -1.750 1.00 23.44 H new ATOM 0 HB2 PRO A 94 -2.815 -25.677 0.975 1.00 62.23 H new ATOM 0 HB3 PRO A 94 -2.832 -27.153 0.031 1.00 62.23 H new ATOM 0 HG2 PRO A 94 -0.646 -26.055 1.788 1.00 63.34 H new ATOM 0 HG3 PRO A 94 -1.221 -27.705 1.649 1.00 63.34 H new ATOM 0 HD2 PRO A 94 1.050 -26.876 0.397 1.00 65.42 H new ATOM 0 HD3 PRO A 94 0.026 -28.119 -0.294 1.00 65.42 H new ATOM 680 N TRP A 95 -0.948 -23.316 -1.460 1.00 53.35 N ATOM 681 CA TRP A 95 -0.797 -21.876 -1.284 1.00 41.42 C ATOM 682 C TRP A 95 -2.145 -21.215 -1.019 1.00 62.21 C ATOM 683 O TRP A 95 -3.204 -21.774 -1.305 1.00 71.12 O ATOM 684 CB TRP A 95 -0.145 -21.255 -2.521 1.00 72.32 C ATOM 685 CG TRP A 95 -1.131 -20.628 -3.460 1.00 21.22 C ATOM 686 CD1 TRP A 95 -1.135 -19.335 -3.901 1.00 30.40 C ATOM 687 CD2 TRP A 95 -2.257 -21.267 -4.072 1.00 13.22 C ATOM 688 NE1 TRP A 95 -2.196 -19.133 -4.751 1.00 12.54 N ATOM 689 CE2 TRP A 95 -2.898 -20.301 -4.873 1.00 15.03 C ATOM 690 CE3 TRP A 95 -2.784 -22.560 -4.023 1.00 44.22 C ATOM 691 CZ2 TRP A 95 -4.040 -20.591 -5.615 1.00 61.32 C ATOM 692 CZ3 TRP A 95 -3.917 -22.846 -4.760 1.00 43.35 C ATOM 693 CH2 TRP A 95 -4.535 -21.865 -5.549 1.00 62.41 C ATOM 0 H TRP A 95 -0.553 -23.679 -2.328 1.00 53.35 H new ATOM 0 HA TRP A 95 -0.155 -21.707 -0.420 1.00 41.42 H new ATOM 0 HB2 TRP A 95 0.574 -20.500 -2.204 1.00 72.32 H new ATOM 0 HB3 TRP A 95 0.414 -22.024 -3.053 1.00 72.32 H new ATOM 0 HD1 TRP A 95 -0.412 -18.583 -3.623 1.00 30.40 H new ATOM 0 HE1 TRP A 95 -2.423 -18.254 -5.216 1.00 12.54 H new ATOM 0 HE3 TRP A 95 -2.314 -23.322 -3.420 1.00 44.22 H new ATOM 0 HZ2 TRP A 95 -4.519 -19.836 -6.222 1.00 61.32 H new ATOM 0 HZ3 TRP A 95 -4.334 -23.842 -4.728 1.00 43.35 H new ATOM 0 HH2 TRP A 95 -5.419 -22.120 -6.115 1.00 62.41 H new ATOM 704 N PRO A 96 -2.109 -19.996 -0.459 1.00 64.33 N ATOM 705 CA PRO A 96 -3.320 -19.233 -0.145 1.00 11.30 C ATOM 706 C PRO A 96 -4.039 -18.745 -1.397 1.00 51.53 C ATOM 707 O PRO A 96 -3.515 -17.914 -2.142 1.00 74.21 O ATOM 708 CB PRO A 96 -2.791 -18.047 0.665 1.00 34.20 C ATOM 709 CG PRO A 96 -1.378 -17.886 0.223 1.00 51.40 C ATOM 710 CD PRO A 96 -0.882 -19.269 -0.092 1.00 62.54 C ATOM 0 HA PRO A 96 -4.056 -19.836 0.387 1.00 11.30 H new ATOM 0 HB2 PRO A 96 -3.372 -17.145 0.471 1.00 34.20 H new ATOM 0 HB3 PRO A 96 -2.851 -18.241 1.736 1.00 34.20 H new ATOM 0 HG2 PRO A 96 -1.314 -17.240 -0.653 1.00 51.40 H new ATOM 0 HG3 PRO A 96 -0.775 -17.424 1.005 1.00 51.40 H new ATOM 0 HD2 PRO A 96 -0.160 -19.261 -0.909 1.00 62.54 H new ATOM 0 HD3 PRO A 96 -0.387 -19.724 0.766 1.00 62.54 H new ATOM 718 N LEU A 97 -5.241 -19.262 -1.625 1.00 30.41 N ATOM 719 CA LEU A 97 -6.033 -18.878 -2.788 1.00 23.23 C ATOM 720 C LEU A 97 -6.379 -17.393 -2.744 1.00 11.21 C ATOM 721 O LEU A 97 -6.587 -16.825 -1.673 1.00 20.41 O ATOM 722 CB LEU A 97 -7.314 -19.710 -2.855 1.00 73.34 C ATOM 723 CG LEU A 97 -7.218 -21.029 -3.625 1.00 51.52 C ATOM 724 CD1 LEU A 97 -8.053 -22.104 -2.948 1.00 75.41 C ATOM 725 CD2 LEU A 97 -7.662 -20.836 -5.068 1.00 64.53 C ATOM 0 H LEU A 97 -5.689 -19.949 -1.019 1.00 30.41 H new ATOM 0 HA LEU A 97 -5.438 -19.068 -3.681 1.00 23.23 H new ATOM 0 HB2 LEU A 97 -7.635 -19.929 -1.837 1.00 73.34 H new ATOM 0 HB3 LEU A 97 -8.095 -19.102 -3.311 1.00 73.34 H new ATOM 0 HG LEU A 97 -6.177 -21.353 -3.625 1.00 51.52 H new ATOM 0 HD11 LEU A 97 -7.973 -23.035 -3.510 1.00 75.41 H new ATOM 0 HD12 LEU A 97 -7.690 -22.261 -1.932 1.00 75.41 H new ATOM 0 HD13 LEU A 97 -9.096 -21.788 -2.916 1.00 75.41 H new ATOM 0 HD21 LEU A 97 -7.588 -21.784 -5.601 1.00 64.53 H new ATOM 0 HD22 LEU A 97 -8.695 -20.489 -5.087 1.00 64.53 H new ATOM 0 HD23 LEU A 97 -7.022 -20.097 -5.550 1.00 64.53 H new ATOM 737 N GLY A 98 -6.442 -16.770 -3.917 1.00 31.13 N ATOM 738 CA GLY A 98 -6.766 -15.358 -3.990 1.00 1.22 C ATOM 739 C GLY A 98 -7.082 -14.907 -5.403 1.00 45.10 C ATOM 740 O GLY A 98 -7.055 -15.707 -6.337 1.00 31.54 O ATOM 0 H GLY A 98 -6.274 -17.218 -4.818 1.00 31.13 H new ATOM 0 HA2 GLY A 98 -7.621 -15.151 -3.346 1.00 1.22 H new ATOM 0 HA3 GLY A 98 -5.929 -14.776 -3.605 1.00 1.22 H new ATOM 744 N ALA A 99 -7.383 -13.623 -5.560 1.00 1.33 N ATOM 745 CA ALA A 99 -7.704 -13.067 -6.868 1.00 0.13 C ATOM 746 C ALA A 99 -6.551 -12.228 -7.407 1.00 52.12 C ATOM 747 O ALA A 99 -6.751 -11.341 -8.237 1.00 4.21 O ATOM 748 CB ALA A 99 -8.975 -12.234 -6.790 1.00 5.24 C ATOM 0 H ALA A 99 -7.411 -12.947 -4.796 1.00 1.33 H new ATOM 0 HA ALA A 99 -7.868 -13.896 -7.557 1.00 0.13 H new ATOM 0 HB1 ALA A 99 -9.203 -11.825 -7.774 1.00 5.24 H new ATOM 0 HB2 ALA A 99 -9.802 -12.862 -6.458 1.00 5.24 H new ATOM 0 HB3 ALA A 99 -8.832 -11.418 -6.082 1.00 5.24 H new ATOM 754 N ASP A 100 -5.344 -12.513 -6.929 1.00 73.42 N ATOM 755 CA ASP A 100 -4.159 -11.785 -7.364 1.00 42.41 C ATOM 756 C ASP A 100 -4.075 -11.739 -8.887 1.00 33.33 C ATOM 757 O ASP A 100 -3.715 -12.726 -9.529 1.00 21.43 O ATOM 758 CB ASP A 100 -2.898 -12.433 -6.791 1.00 5.23 C ATOM 759 CG ASP A 100 -1.634 -11.940 -7.470 1.00 31.30 C ATOM 760 OD1 ASP A 100 -1.579 -10.745 -7.824 1.00 41.45 O ATOM 761 OD2 ASP A 100 -0.700 -12.752 -7.647 1.00 54.40 O1- ATOM 0 H ASP A 100 -5.161 -13.243 -6.240 1.00 73.42 H new ATOM 0 HA ASP A 100 -4.235 -10.763 -6.992 1.00 42.41 H new ATOM 0 HB2 ASP A 100 -2.839 -12.224 -5.723 1.00 5.23 H new ATOM 0 HB3 ASP A 100 -2.967 -13.515 -6.900 1.00 5.23 H new ATOM 766 N THR A 101 -4.412 -10.588 -9.459 1.00 34.51 N ATOM 767 CA THR A 101 -4.379 -10.415 -10.906 1.00 51.20 C ATOM 768 C THR A 101 -2.946 -10.405 -11.425 1.00 23.01 C ATOM 769 O THR A 101 -1.992 -10.169 -10.682 1.00 33.00 O ATOM 770 CB THR A 101 -5.076 -9.109 -11.332 1.00 43.01 C ATOM 771 OG1 THR A 101 -5.038 -8.161 -10.259 1.00 71.21 O ATOM 772 CG2 THR A 101 -6.520 -9.373 -11.732 1.00 42.43 C ATOM 0 H THR A 101 -4.711 -9.761 -8.942 1.00 34.51 H new ATOM 0 HA THR A 101 -4.914 -11.261 -11.338 1.00 51.20 H new ATOM 0 HB THR A 101 -4.545 -8.703 -12.193 1.00 43.01 H new ATOM 0 HG1 THR A 101 -5.482 -7.333 -10.538 1.00 71.21 H new ATOM 0 HG21 THR A 101 -6.992 -8.437 -12.029 1.00 42.43 H new ATOM 0 HG22 THR A 101 -6.544 -10.073 -12.568 1.00 42.43 H new ATOM 0 HG23 THR A 101 -7.060 -9.799 -10.886 1.00 42.43 H new ATOM 780 N PRO A 102 -2.786 -10.667 -12.731 1.00 13.22 N ATOM 781 CA PRO A 102 -1.471 -10.692 -13.378 1.00 51.34 C ATOM 782 C PRO A 102 -0.848 -9.304 -13.479 1.00 42.24 C ATOM 783 O PRO A 102 -1.404 -8.326 -12.981 1.00 13.42 O ATOM 784 CB PRO A 102 -1.774 -11.245 -14.773 1.00 24.43 C ATOM 785 CG PRO A 102 -3.202 -10.897 -15.018 1.00 30.13 C ATOM 786 CD PRO A 102 -3.878 -10.956 -13.675 1.00 62.43 C ATOM 0 HA PRO A 102 -0.751 -11.286 -12.816 1.00 51.34 H new ATOM 0 HB2 PRO A 102 -1.123 -10.799 -15.525 1.00 24.43 H new ATOM 0 HB3 PRO A 102 -1.617 -12.323 -14.814 1.00 24.43 H new ATOM 0 HG2 PRO A 102 -3.292 -9.903 -15.457 1.00 30.13 H new ATOM 0 HG3 PRO A 102 -3.660 -11.597 -15.717 1.00 30.13 H new ATOM 0 HD2 PRO A 102 -4.681 -10.223 -13.597 1.00 62.43 H new ATOM 0 HD3 PRO A 102 -4.320 -11.935 -13.490 1.00 62.43 H new ATOM 794 N ALA A 103 0.309 -9.226 -14.129 1.00 73.33 N ATOM 795 CA ALA A 103 1.006 -7.957 -14.298 1.00 24.32 C ATOM 796 C ALA A 103 0.661 -7.315 -15.638 1.00 64.31 C ATOM 797 O ALA A 103 0.342 -8.007 -16.605 1.00 53.04 O ATOM 798 CB ALA A 103 2.509 -8.162 -14.180 1.00 0.53 C ATOM 0 H ALA A 103 0.783 -10.027 -14.547 1.00 73.33 H new ATOM 0 HA ALA A 103 0.679 -7.282 -13.507 1.00 24.32 H new ATOM 0 HB1 ALA A 103 3.018 -7.207 -14.308 1.00 0.53 H new ATOM 0 HB2 ALA A 103 2.745 -8.570 -13.197 1.00 0.53 H new ATOM 0 HB3 ALA A 103 2.843 -8.857 -14.950 1.00 0.53 H new ATOM 804 N LEU A 104 0.727 -5.989 -15.687 1.00 61.25 N ATOM 805 CA LEU A 104 0.422 -5.254 -16.909 1.00 74.14 C ATOM 806 C LEU A 104 1.199 -5.818 -18.094 1.00 73.01 C ATOM 807 O LEU A 104 1.252 -5.175 -19.141 1.00 2.04 O ATOM 808 CB LEU A 104 0.748 -3.770 -16.730 1.00 44.12 C ATOM 809 CG LEU A 104 -0.237 -2.963 -15.884 1.00 22.34 C ATOM 810 CD1 LEU A 104 0.150 -3.021 -14.415 1.00 12.14 C ATOM 811 CD2 LEU A 104 -0.296 -1.521 -16.365 1.00 2.41 C ATOM 0 H LEU A 104 0.989 -5.402 -14.895 1.00 61.25 H new ATOM 0 HA LEU A 104 -0.643 -5.364 -17.113 1.00 74.14 H new ATOM 0 HB2 LEU A 104 1.736 -3.688 -16.278 1.00 44.12 H new ATOM 0 HB3 LEU A 104 0.810 -3.311 -17.717 1.00 44.12 H new ATOM 0 HG LEU A 104 -1.228 -3.403 -15.995 1.00 22.34 H new ATOM 0 HD11 LEU A 104 -0.562 -2.441 -13.828 1.00 12.14 H new ATOM 0 HD12 LEU A 104 0.140 -4.057 -14.077 1.00 12.14 H new ATOM 0 HD13 LEU A 104 1.150 -2.606 -14.285 1.00 12.14 H new ATOM 0 HD21 LEU A 104 -1.002 -0.961 -15.751 1.00 2.41 H new ATOM 0 HD22 LEU A 104 0.693 -1.070 -16.284 1.00 2.41 H new ATOM 0 HD23 LEU A 104 -0.621 -1.497 -17.405 1.00 2.41 H new TER 823 LEU A 104 HETATM 824 ZN ZN A 201 8.453 -18.811 -13.289 1.00 73.43 ZN HETATM 825 ZN ZN A 202 -2.759 -26.159 -10.090 1.00 64.31 ZN